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 2w3x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSMPRYYEYR HVVGFEETNL VGNVYYVNYL RWQGRCREMF LYEHAPEILD DATA SEQUENCE ELRADLKLFT LKAECEFFAE LAPFDRLAVR MRLVELTQTQ MELGFDYLRL DATA SEQUENCE GGDDLLVARG RQRIACMRGP NGRTEPVRVP AGLVRAFAPF RSAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 S N -0.400 115.273 115.700 -0.044 0.000 2.554 2 S HA 0.349 4.819 4.470 -0.000 0.000 0.226 2 S C 0.335 174.901 174.600 -0.057 0.000 0.980 2 S CA -0.316 57.852 58.200 -0.053 0.000 0.939 2 S CB -0.137 63.039 63.200 -0.040 0.000 0.832 2 S HN 0.604 nan 8.310 nan 0.000 0.486 3 M N 3.370 122.940 119.600 -0.050 0.000 2.251 3 M HA 0.289 4.769 4.480 -0.000 0.000 0.343 3 M C -2.716 173.547 176.300 -0.061 0.000 1.245 3 M CA -1.372 53.902 55.300 -0.042 0.000 1.061 3 M CB -0.257 32.325 32.600 -0.030 0.000 1.723 3 M HN -0.072 nan 8.290 nan 0.000 0.449 4 P HA 0.107 nan 4.420 nan 0.000 0.266 4 P C -1.195 176.077 177.300 -0.046 0.000 1.195 4 P CA 0.388 63.460 63.100 -0.047 0.000 0.768 4 P CB 0.466 32.161 31.700 -0.008 0.000 0.838 5 R N 1.664 122.113 120.500 -0.084 0.000 2.923 5 R HA 0.615 4.955 4.340 -0.000 0.000 0.252 5 R C -0.566 175.843 176.300 0.181 0.000 1.130 5 R CA -0.847 55.199 56.100 -0.090 0.000 1.043 5 R CB 1.112 31.266 30.300 -0.243 0.000 1.205 5 R HN 0.524 nan 8.270 nan 0.000 0.495 6 Y N -1.644 118.838 120.300 0.303 0.000 2.549 6 Y HA 0.509 5.058 4.550 -0.000 0.000 0.339 6 Y C -1.049 175.097 175.900 0.410 0.000 1.053 6 Y CA -1.558 56.733 58.100 0.318 0.000 1.105 6 Y CB 0.817 39.353 38.460 0.126 0.000 1.258 6 Y HN 0.509 nan 8.280 nan 0.000 0.478 7 Y N 1.866 122.326 120.300 0.266 0.000 2.320 7 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 7 Y C -0.536 175.533 175.900 0.282 0.000 1.055 7 Y CA -1.052 57.081 58.100 0.056 0.000 1.143 7 Y CB 1.206 39.477 38.460 -0.314 0.000 1.193 7 Y HN 0.874 nan 8.280 nan 0.000 0.477 8 E N 5.765 125.697 120.200 -0.446 0.000 2.171 8 E HA 0.220 4.569 4.350 -0.000 0.000 0.271 8 E C -2.125 174.211 176.600 -0.440 0.000 0.916 8 E CA -0.983 55.267 56.400 -0.249 0.000 0.774 8 E CB 1.059 30.784 29.700 0.043 0.000 1.128 8 E HN 0.674 nan 8.360 nan 0.000 0.403 9 Y N 4.440 124.576 120.300 -0.275 0.000 2.328 9 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 9 Y C -1.128 174.706 175.900 -0.111 0.000 0.960 9 Y CA -0.828 57.190 58.100 -0.137 0.000 1.134 9 Y CB 0.890 39.361 38.460 0.018 0.000 1.166 9 Y HN 0.450 nan 8.280 nan 0.000 0.464 10 R N 4.213 124.344 120.500 -0.614 0.000 2.532 10 R HA 0.419 4.759 4.340 -0.000 0.000 0.295 10 R C -1.575 174.273 176.300 -0.753 0.000 0.968 10 R CA -1.033 54.724 56.100 -0.570 0.000 0.916 10 R CB 1.375 31.504 30.300 -0.285 0.000 1.124 10 R HN 0.821 nan 8.270 nan 0.000 0.463 11 H N 0.491 119.121 119.070 -0.734 0.000 3.029 11 H HA 0.309 4.865 4.556 -0.000 0.000 0.358 11 H C -1.635 173.440 175.328 -0.423 0.000 1.129 11 H CA -0.528 55.149 56.048 -0.617 0.000 1.230 11 H CB 1.486 30.761 29.762 -0.812 0.000 1.827 11 H HN 0.255 nan 8.280 nan 0.000 0.530 12 V N 5.760 125.159 119.914 -0.858 0.000 2.350 12 V HA 0.195 4.314 4.120 -0.000 0.000 0.276 12 V C 0.017 175.574 176.094 -0.894 0.000 1.028 12 V CA -0.805 61.114 62.300 -0.634 0.000 0.860 12 V CB 1.190 32.806 31.823 -0.345 0.000 0.990 12 V HN 0.651 nan 8.190 nan 0.000 0.453 13 V N 5.360 124.915 119.914 -0.600 0.000 2.557 13 V HA 0.284 4.403 4.120 -0.000 0.000 0.301 13 V C 1.149 176.875 176.094 -0.613 0.000 1.026 13 V CA 0.708 62.778 62.300 -0.384 0.000 1.137 13 V CB 0.520 32.242 31.823 -0.167 0.000 0.917 13 V HN 0.966 nan 8.190 nan 0.000 0.484 14 G N 2.710 111.271 108.800 -0.399 0.000 2.521 14 G HA2 0.489 4.449 3.960 -0.000 0.000 0.323 14 G HA3 0.489 4.449 3.960 -0.000 0.000 0.323 14 G C 0.276 174.945 174.900 -0.386 0.000 1.211 14 G CA -0.609 44.161 45.100 -0.551 0.000 0.979 14 G HN 0.558 nan 8.290 nan 0.000 0.490 15 F N -0.969 118.856 119.950 -0.208 0.000 2.234 15 F HA -0.018 4.508 4.527 -0.000 0.000 0.299 15 F C 2.601 178.387 175.800 -0.023 0.000 1.087 15 F CA 1.335 59.295 58.000 -0.066 0.000 1.340 15 F CB 0.368 39.387 39.000 0.032 0.000 1.031 15 F HN 0.584 nan 8.300 nan 0.000 0.500 16 E N 0.924 121.224 120.200 0.167 0.000 2.204 16 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 16 E C 1.435 178.071 176.600 0.060 0.000 0.990 16 E CA 1.138 57.593 56.400 0.093 0.000 0.821 16 E CB -0.068 29.673 29.700 0.068 0.000 0.750 16 E HN 0.520 nan 8.360 nan 0.000 0.477 17 E N 0.552 120.799 120.200 0.079 0.000 2.481 17 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 17 E C 0.508 177.166 176.600 0.096 0.000 1.047 17 E CA 0.591 57.037 56.400 0.077 0.000 0.867 17 E CB 0.271 30.064 29.700 0.155 0.000 0.858 17 E HN 0.267 nan 8.360 nan 0.000 0.513 18 T N 0.463 115.082 114.554 0.108 0.000 2.882 18 T HA 0.231 4.581 4.350 -0.000 0.000 0.287 18 T C 0.147 174.910 174.700 0.105 0.000 1.014 18 T CA -1.049 61.128 62.100 0.129 0.000 1.049 18 T CB 1.229 70.194 68.868 0.162 0.000 1.001 18 T HN -0.013 nan 8.240 nan 0.000 0.525 19 N N 1.204 119.980 118.700 0.128 0.000 2.671 19 N HA 0.283 5.023 4.740 -0.000 0.000 0.303 19 N C 0.880 176.433 175.510 0.071 0.000 1.277 19 N CA -1.310 51.805 53.050 0.108 0.000 0.933 19 N CB -0.061 38.561 38.487 0.224 0.000 1.190 19 N HN 0.471 nan 8.380 nan 0.000 0.600 20 L N -0.013 121.239 121.223 0.049 0.000 2.079 20 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 20 L C 1.545 178.442 176.870 0.044 0.000 1.081 20 L CA 1.706 56.566 54.840 0.033 0.000 0.752 20 L CB -0.688 41.384 42.059 0.021 0.000 0.896 20 L HN 0.611 nan 8.230 nan 0.000 0.433 21 V N -3.168 116.781 119.914 0.058 0.000 3.461 21 V HA 0.436 4.556 4.120 -0.000 0.000 0.267 21 V C 1.667 177.801 176.094 0.066 0.000 1.186 21 V CA 0.711 63.044 62.300 0.054 0.000 1.154 21 V CB -0.546 31.306 31.823 0.049 0.000 0.802 21 V HN 0.640 nan 8.190 nan 0.000 0.474 22 G N 1.202 110.051 108.800 0.083 0.000 2.218 22 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.216 22 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.216 22 G C -0.046 174.925 174.900 0.117 0.000 0.994 22 G CA 0.171 45.332 45.100 0.101 0.000 0.637 22 G HN 0.926 nan 8.290 nan 0.000 0.505 23 N N -0.343 118.426 118.700 0.115 0.000 2.681 23 N HA 0.630 5.370 4.740 -0.000 0.000 0.311 23 N C -0.071 175.534 175.510 0.158 0.000 1.303 23 N CA -0.444 52.687 53.050 0.134 0.000 0.926 23 N CB 0.629 39.190 38.487 0.123 0.000 1.136 23 N HN 0.219 nan 8.380 nan 0.000 0.592 24 V N 0.514 120.547 119.914 0.198 0.000 2.530 24 V HA 0.066 4.186 4.120 -0.000 0.000 0.282 24 V C -0.459 175.756 176.094 0.202 0.000 1.048 24 V CA -0.496 61.929 62.300 0.209 0.000 0.997 24 V CB -0.267 31.705 31.823 0.249 0.000 0.987 24 V HN 0.589 nan 8.190 nan 0.000 0.477 25 Y N 5.687 125.993 120.300 0.011 0.000 2.632 25 Y HA 0.000 4.550 4.550 0.000 0.000 0.329 25 Y C 1.371 177.215 175.900 -0.093 0.000 1.174 25 Y CA -0.129 57.938 58.100 -0.054 0.000 1.469 25 Y CB 0.364 38.748 38.460 -0.126 0.000 1.242 25 Y HN 0.787 nan 8.280 nan 0.000 0.540 26 Y N 3.426 123.362 120.300 -0.606 0.000 2.181 26 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 26 Y C 1.529 177.280 175.900 -0.249 0.000 1.179 26 Y CA 1.764 59.538 58.100 -0.543 0.000 1.179 26 Y CB -1.315 36.549 38.460 -0.994 0.000 0.973 26 Y HN 0.383 nan 8.280 nan 0.000 0.519 27 V N 2.035 121.151 119.914 -1.330 0.000 2.469 27 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 27 V C 2.185 178.049 176.094 -0.384 0.000 1.064 27 V CA 2.136 63.982 62.300 -0.757 0.000 1.066 27 V CB -0.831 30.656 31.823 -0.560 0.000 0.667 27 V HN 0.569 nan 8.190 nan 0.000 0.461 28 N N -0.496 117.950 118.700 -0.425 0.000 2.205 28 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 28 N C 1.762 176.577 175.510 -1.158 0.000 1.015 28 N CA 1.702 54.277 53.050 -0.792 0.000 0.862 28 N CB -0.376 37.569 38.487 -0.904 0.000 0.986 28 N HN 0.588 nan 8.380 nan 0.000 0.429 29 Y N 0.870 120.722 120.300 -0.746 0.000 2.274 29 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 29 Y C 2.225 178.081 175.900 -0.073 0.000 1.145 29 Y CA 0.471 58.408 58.100 -0.271 0.000 1.203 29 Y CB -0.001 38.407 38.460 -0.086 0.000 0.984 29 Y HN 0.019 nan 8.280 nan 0.000 0.533 30 L N -0.385 120.835 121.223 -0.005 0.000 2.179 30 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 30 L C 2.200 178.994 176.870 -0.126 0.000 1.096 30 L CA 1.428 56.242 54.840 -0.043 0.000 0.779 30 L CB -1.050 40.987 42.059 -0.037 0.000 0.922 30 L HN 0.242 nan 8.230 nan 0.000 0.443 31 R N -1.117 119.246 120.500 -0.227 0.000 2.081 31 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 31 R C 2.162 178.390 176.300 -0.122 0.000 1.131 31 R CA 1.374 57.342 56.100 -0.219 0.000 0.960 31 R CB -0.210 29.896 30.300 -0.324 0.000 0.856 31 R HN 0.339 nan 8.270 nan 0.000 0.436 32 W N 1.437 122.667 121.300 -0.116 0.000 2.392 32 W HA -0.105 4.554 4.660 -0.001 0.000 0.279 32 W C 1.927 178.258 176.519 -0.312 0.000 1.225 32 W CA 0.520 57.765 57.345 -0.166 0.000 1.233 32 W CB -0.738 28.742 29.460 0.033 0.000 1.122 32 W HN 0.308 nan 8.180 nan 0.000 0.561 33 Q N -0.548 119.159 119.800 -0.156 0.000 2.050 33 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 33 Q C 2.579 178.351 176.000 -0.379 0.000 0.980 33 Q CA 1.820 57.236 55.803 -0.644 0.000 0.840 33 Q CB -0.779 27.502 28.738 -0.762 0.000 0.898 33 Q HN 0.269 nan 8.270 nan 0.000 0.424 34 G N 0.472 109.145 108.800 -0.212 0.000 2.408 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 34 G C 1.453 176.284 174.900 -0.115 0.000 1.150 34 G CA 0.756 45.788 45.100 -0.113 0.000 0.776 34 G HN 0.130 nan 8.290 nan 0.000 0.542 35 R N 0.239 120.623 120.500 -0.194 0.000 2.073 35 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 35 R C 2.503 178.555 176.300 -0.414 0.000 1.134 35 R CA 1.709 57.624 56.100 -0.308 0.000 0.952 35 R CB -1.444 28.609 30.300 -0.412 0.000 0.850 35 R HN 0.318 nan 8.270 nan 0.000 0.433 36 C N 1.306 120.320 119.300 -0.477 0.000 2.432 36 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 36 C C 2.842 177.951 174.990 0.197 0.000 1.249 36 C CA 1.509 60.441 59.018 -0.142 0.000 1.725 36 C CB -1.000 26.802 27.740 0.104 0.000 2.028 36 C HN 0.693 nan 8.230 nan 0.000 0.477 37 R N 0.767 121.386 120.500 0.199 0.000 2.115 37 R HA -0.085 4.254 4.340 -0.000 0.000 0.230 37 R C 1.826 178.230 176.300 0.175 0.000 1.111 37 R CA 2.113 58.357 56.100 0.240 0.000 0.976 37 R CB -0.708 29.755 30.300 0.272 0.000 0.870 37 R HN 0.629 nan 8.270 nan 0.000 0.445 38 E N 0.415 120.666 120.200 0.084 0.000 2.107 38 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 38 E C 2.038 178.682 176.600 0.073 0.000 0.982 38 E CA 1.052 57.486 56.400 0.057 0.000 0.809 38 E CB 0.024 29.726 29.700 0.003 0.000 0.756 38 E HN 0.279 nan 8.360 nan 0.000 0.459 39 M N -0.097 119.561 119.600 0.097 0.000 2.319 39 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 39 M C 2.076 178.454 176.300 0.131 0.000 1.068 39 M CA 0.974 56.390 55.300 0.192 0.000 1.118 39 M CB -0.678 32.104 32.600 0.304 0.000 1.395 39 M HN 0.132 nan 8.290 nan 0.000 0.435 40 F N 1.398 121.201 119.950 -0.245 0.000 2.134 40 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 40 F C 1.928 177.535 175.800 -0.321 0.000 1.097 40 F CA 1.508 59.048 58.000 -0.765 0.000 1.264 40 F CB -0.382 38.141 39.000 -0.795 0.000 1.001 40 F HN 0.004 nan 8.300 nan 0.000 0.479 41 L N -0.866 120.210 121.223 -0.246 0.000 2.046 41 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 41 L C 2.462 179.199 176.870 -0.222 0.000 1.077 41 L CA 1.836 56.513 54.840 -0.271 0.000 0.747 41 L CB -1.185 40.844 42.059 -0.049 0.000 0.896 41 L HN 0.297 nan 8.230 nan 0.000 0.432 42 Y N 1.194 121.369 120.300 -0.209 0.000 2.128 42 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 42 Y C 2.446 178.209 175.900 -0.228 0.000 1.154 42 Y CA 2.020 60.025 58.100 -0.158 0.000 1.149 42 Y CB -0.000 38.415 38.460 -0.075 0.000 0.976 42 Y HN 0.205 nan 8.280 nan 0.000 0.505 43 E N -1.646 118.346 120.200 -0.348 0.000 2.170 43 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 43 E C 1.429 177.543 176.600 -0.810 0.000 0.981 43 E CA 1.016 57.059 56.400 -0.595 0.000 0.830 43 E CB -0.040 29.382 29.700 -0.463 0.000 0.775 43 E HN 0.646 nan 8.360 nan 0.000 0.470 44 H N -1.362 117.359 119.070 -0.583 0.000 2.874 44 H HA 0.438 4.994 4.556 0.000 0.000 0.264 44 H C 0.163 175.192 175.328 -0.499 0.000 1.007 44 H CA 0.587 56.287 56.048 -0.580 0.000 1.207 44 H CB 1.562 30.798 29.762 -0.877 0.000 1.487 44 H HN 0.053 nan 8.280 nan 0.000 0.505 45 A N 1.634 124.213 122.820 -0.402 0.000 3.368 45 A HA 0.230 4.550 4.320 -0.000 0.000 0.211 45 A C -1.894 175.574 177.584 -0.195 0.000 1.004 45 A CA -0.630 51.250 52.037 -0.262 0.000 1.059 45 A CB 0.374 19.214 19.000 -0.266 0.000 1.298 45 A HN -0.057 nan 8.150 nan 0.000 0.613 46 P HA -0.249 nan 4.420 nan 0.000 0.218 46 P C 1.074 178.330 177.300 -0.073 0.000 1.146 46 P CA 1.410 64.437 63.100 -0.123 0.000 0.813 46 P CB 0.270 31.875 31.700 -0.159 0.000 0.778 47 E N -0.441 119.714 120.200 -0.076 0.000 2.267 47 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 47 E C 1.887 178.469 176.600 -0.031 0.000 0.998 47 E CA 0.469 56.841 56.400 -0.047 0.000 0.830 47 E CB -0.254 29.418 29.700 -0.045 0.000 0.751 47 E HN 0.079 nan 8.360 nan 0.000 0.491 48 I N 1.028 121.576 120.570 -0.037 0.000 2.286 48 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 48 I C 2.387 178.503 176.117 -0.001 0.000 1.115 48 I CA 0.680 61.971 61.300 -0.016 0.000 1.392 48 I CB -1.012 36.977 38.000 -0.017 0.000 1.065 48 I HN 0.319 nan 8.210 nan 0.000 0.418 49 L N 1.353 122.574 121.223 -0.002 0.000 2.042 49 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 49 L C 2.020 178.895 176.870 0.008 0.000 1.076 49 L CA 1.982 56.827 54.840 0.009 0.000 0.749 49 L CB -0.940 41.129 42.059 0.016 0.000 0.893 49 L HN 0.183 nan 8.230 nan 0.000 0.432 50 D N -0.263 120.138 120.400 0.001 0.000 2.144 50 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 50 D C 2.039 178.342 176.300 0.006 0.000 0.984 50 D CA 1.522 55.523 54.000 0.002 0.000 0.834 50 D CB -0.003 40.794 40.800 -0.004 0.000 0.955 50 D HN 0.586 nan 8.370 nan 0.000 0.465 51 E N 0.336 120.540 120.200 0.006 0.000 2.072 51 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 51 E C 2.413 179.024 176.600 0.018 0.000 0.985 51 E CA 0.316 56.724 56.400 0.012 0.000 0.801 51 E CB -0.052 29.656 29.700 0.013 0.000 0.750 51 E HN 0.265 nan 8.360 nan 0.000 0.452 52 L N 0.489 121.724 121.223 0.020 0.000 2.131 52 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 52 L C 2.427 179.310 176.870 0.022 0.000 1.092 52 L CA 1.021 55.877 54.840 0.026 0.000 0.759 52 L CB -0.305 41.770 42.059 0.026 0.000 0.903 52 L HN 0.020 nan 8.230 nan 0.000 0.435 53 R N -0.475 120.035 120.500 0.017 0.000 2.280 53 R HA -0.010 4.330 4.340 -0.000 0.000 0.207 53 R C 1.726 178.034 176.300 0.014 0.000 1.043 53 R CA 0.719 56.828 56.100 0.014 0.000 1.006 53 R CB -0.056 30.251 30.300 0.011 0.000 0.885 53 R HN 0.389 nan 8.270 nan 0.000 0.467 54 A N 1.108 123.937 122.820 0.015 0.000 2.930 54 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 54 A C 1.103 178.697 177.584 0.017 0.000 2.276 54 A CA 0.609 52.654 52.037 0.014 0.000 1.182 54 A CB -0.140 18.868 19.000 0.012 0.000 1.301 54 A HN 0.290 nan 8.150 nan 0.000 0.481 55 D N -1.285 119.126 120.400 0.019 0.000 2.479 55 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 55 D C 0.446 176.763 176.300 0.028 0.000 1.104 55 D CA -0.214 53.799 54.000 0.022 0.000 0.849 55 D CB -0.485 40.326 40.800 0.018 0.000 1.072 55 D HN 0.215 nan 8.370 nan 0.000 0.502 56 L N 1.320 122.561 121.223 0.030 0.000 2.456 56 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 56 L C -0.364 176.536 176.870 0.050 0.000 1.189 56 L CA 0.397 55.260 54.840 0.039 0.000 0.846 56 L CB 0.370 42.451 42.059 0.037 0.000 1.111 56 L HN -0.129 nan 8.230 nan 0.000 0.475 57 K N 6.107 126.546 120.400 0.065 0.000 2.482 57 K HA 0.472 4.792 4.320 -0.000 0.000 0.251 57 K C -1.468 175.200 176.600 0.114 0.000 0.936 57 K CA -0.596 55.744 56.287 0.089 0.000 0.791 57 K CB 1.781 34.345 32.500 0.108 0.000 1.213 57 K HN 0.513 nan 8.250 nan 0.000 0.428 58 L N 4.098 125.390 121.223 0.114 0.000 2.297 58 L HA 0.373 4.713 4.340 -0.000 0.000 0.277 58 L C -0.730 176.233 176.870 0.154 0.000 1.040 58 L CA -0.746 54.172 54.840 0.130 0.000 0.867 58 L CB 0.164 42.284 42.059 0.102 0.000 1.244 58 L HN 0.516 nan 8.230 nan 0.000 0.433 59 F N 2.631 122.605 119.950 0.040 0.000 2.421 59 F HA 0.245 4.772 4.527 0.000 0.000 0.358 59 F C 0.755 176.579 175.800 0.040 0.000 1.115 59 F CA -0.172 57.849 58.000 0.035 0.000 1.160 59 F CB 1.021 40.038 39.000 0.029 0.000 1.123 59 F HN 0.260 nan 8.300 nan 0.000 0.508 60 T N 8.201 122.617 114.554 -0.230 0.000 2.752 60 T HA 0.192 4.542 4.350 -0.000 0.000 0.295 60 T C 1.534 176.192 174.700 -0.071 0.000 0.923 60 T CA -0.170 61.869 62.100 -0.100 0.000 1.112 60 T CB 0.586 69.372 68.868 -0.136 0.000 0.884 60 T HN 0.619 nan 8.240 nan 0.000 0.525 61 L N 2.421 123.748 121.223 0.174 0.000 2.307 61 L HA 0.314 4.654 4.340 -0.000 0.000 0.211 61 L C 1.125 178.070 176.870 0.124 0.000 1.099 61 L CA 0.743 55.733 54.840 0.251 0.000 0.816 61 L CB 0.084 42.275 42.059 0.221 0.000 0.952 61 L HN 0.470 nan 8.230 nan 0.000 0.455 62 K N -0.275 120.171 120.400 0.076 0.000 2.557 62 K HA 0.644 4.964 4.320 -0.000 0.000 0.261 62 K C -1.952 174.676 176.600 0.048 0.000 0.932 62 K CA -0.463 55.857 56.287 0.055 0.000 0.829 62 K CB 2.308 34.844 32.500 0.060 0.000 1.358 62 K HN -0.116 nan 8.250 nan 0.000 0.430 63 A N 3.223 126.063 122.820 0.034 0.000 2.398 63 A HA 0.623 4.943 4.320 -0.000 0.000 0.301 63 A C -1.554 176.049 177.584 0.031 0.000 1.041 63 A CA -0.646 51.412 52.037 0.034 0.000 0.711 63 A CB 1.180 20.183 19.000 0.004 0.000 1.240 63 A HN 0.784 nan 8.150 nan 0.000 0.420 64 E N 0.020 120.242 120.200 0.037 0.000 2.413 64 E HA 0.690 5.040 4.350 -0.000 0.000 0.277 64 E C -1.477 175.103 176.600 -0.032 0.000 0.958 64 E CA -0.849 55.557 56.400 0.011 0.000 0.779 64 E CB 1.933 31.642 29.700 0.016 0.000 1.278 64 E HN 0.820 nan 8.360 nan 0.000 0.456 65 C N 1.160 120.380 119.300 -0.133 0.000 2.891 65 C HA 0.423 4.883 4.460 -0.000 0.000 0.342 65 C C -1.501 173.110 174.990 -0.631 0.000 1.126 65 C CA -0.166 58.607 59.018 -0.409 0.000 1.322 65 C CB 1.290 28.680 27.740 -0.584 0.000 1.763 65 C HN 0.861 nan 8.230 nan 0.000 0.491 66 E N 3.187 122.920 120.200 -0.779 0.000 2.187 66 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 66 E C -1.504 174.239 176.600 -1.428 0.000 0.896 66 E CA -0.289 55.647 56.400 -0.774 0.000 0.766 66 E CB 1.688 31.146 29.700 -0.403 0.000 1.142 66 E HN 0.555 nan 8.360 nan 0.000 0.408 67 F N 2.065 121.457 119.950 -0.929 0.000 2.427 67 F HA 0.354 4.881 4.527 -0.000 0.000 0.346 67 F C 0.491 175.834 175.800 -0.762 0.000 1.120 67 F CA -0.665 56.794 58.000 -0.902 0.000 1.033 67 F CB 0.649 39.244 39.000 -0.674 0.000 1.126 67 F HN 0.524 nan 8.300 nan 0.000 0.462 68 F N 1.199 121.164 119.950 0.025 0.000 2.727 68 F HA 0.568 5.095 4.527 0.000 0.000 0.302 68 F C 0.936 176.769 175.800 0.054 0.000 1.107 68 F CA -0.142 57.878 58.000 0.033 0.000 1.277 68 F CB 0.468 39.479 39.000 0.019 0.000 1.079 68 F HN 0.508 nan 8.300 nan 0.000 0.594 69 A N 0.030 122.972 122.820 0.203 0.000 2.602 69 A HA 0.555 4.875 4.320 -0.000 0.000 0.290 69 A C -1.143 176.544 177.584 0.172 0.000 1.114 69 A CA -0.769 51.372 52.037 0.174 0.000 0.683 69 A CB 0.916 20.025 19.000 0.182 0.000 1.281 69 A HN 0.077 nan 8.150 nan 0.000 0.416 70 E N 0.283 120.573 120.200 0.150 0.000 2.283 70 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 70 E C -1.124 175.589 176.600 0.189 0.000 1.027 70 E CA -0.219 56.279 56.400 0.162 0.000 0.843 70 E CB 1.310 31.080 29.700 0.116 0.000 1.062 70 E HN 0.450 nan 8.360 nan 0.000 0.401 71 L N 2.074 123.438 121.223 0.235 0.000 2.329 71 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 71 L C -0.269 176.692 176.870 0.152 0.000 1.014 71 L CA -0.670 54.290 54.840 0.200 0.000 0.814 71 L CB 1.641 43.852 42.059 0.254 0.000 1.257 71 L HN 0.578 nan 8.230 nan 0.000 0.424 72 A N 4.763 127.646 122.820 0.104 0.000 2.330 72 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 72 A C -2.576 175.027 177.584 0.032 0.000 1.135 72 A CA -1.743 50.349 52.037 0.091 0.000 0.817 72 A CB 1.070 20.130 19.000 0.099 0.000 1.269 72 A HN 0.422 nan 8.150 nan 0.000 0.469 73 P HA 0.176 nan 4.420 nan 0.000 0.265 73 P C -0.448 176.737 177.300 -0.192 0.000 1.193 73 P CA 0.775 63.724 63.100 -0.251 0.000 0.765 73 P CB -0.096 31.470 31.700 -0.223 0.000 0.823 74 F N -1.516 118.308 119.950 -0.210 0.000 2.884 74 F HA -0.194 4.332 4.527 -0.001 0.000 0.294 74 F C 0.540 176.254 175.800 -0.142 0.000 0.723 74 F CA 0.628 58.505 58.000 -0.204 0.000 1.294 74 F CB -2.054 36.821 39.000 -0.207 0.000 1.551 74 F HN 0.259 nan 8.300 nan 0.000 0.363 75 D N 1.084 121.450 120.400 -0.058 0.000 2.341 75 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 75 D C 0.595 176.825 176.300 -0.117 0.000 1.106 75 D CA -0.137 53.837 54.000 -0.043 0.000 0.905 75 D CB 0.648 41.434 40.800 -0.023 0.000 1.202 75 D HN 0.153 nan 8.370 nan 0.000 0.426 76 R N 1.316 121.757 120.500 -0.099 0.000 2.221 76 R HA 0.401 4.741 4.340 -0.000 0.000 0.327 76 R C -0.491 175.713 176.300 -0.159 0.000 1.033 76 R CA -0.803 55.209 56.100 -0.147 0.000 0.887 76 R CB 0.964 31.202 30.300 -0.103 0.000 1.057 76 R HN 0.238 nan 8.270 nan 0.000 0.455 77 L N 2.044 123.121 121.223 -0.244 0.000 2.334 77 L HA 0.697 5.037 4.340 -0.000 0.000 0.276 77 L C -1.105 175.607 176.870 -0.263 0.000 1.014 77 L CA -0.297 54.394 54.840 -0.248 0.000 0.815 77 L CB 1.964 43.778 42.059 -0.408 0.000 1.268 77 L HN 0.712 nan 8.230 nan 0.000 0.428 78 A N 4.654 127.369 122.820 -0.176 0.000 2.335 78 A HA 0.731 5.051 4.320 -0.000 0.000 0.304 78 A C -1.418 176.090 177.584 -0.127 0.000 1.118 78 A CA -0.532 51.404 52.037 -0.169 0.000 0.757 78 A CB 1.344 20.274 19.000 -0.118 0.000 1.188 78 A HN 0.498 nan 8.150 nan 0.000 0.460 79 V N 3.728 123.579 119.914 -0.105 0.000 2.347 79 V HA 0.399 4.519 4.120 -0.000 0.000 0.280 79 V C 0.149 176.232 176.094 -0.019 0.000 1.021 79 V CA -0.402 61.839 62.300 -0.098 0.000 0.847 79 V CB 1.045 32.861 31.823 -0.012 0.000 0.990 79 V HN 0.884 nan 8.190 nan 0.000 0.444 80 R N 4.913 125.362 120.500 -0.085 0.000 2.265 80 R HA 0.614 4.954 4.340 -0.000 0.000 0.328 80 R C -0.465 175.823 176.300 -0.020 0.000 0.969 80 R CA -0.391 55.657 56.100 -0.087 0.000 0.832 80 R CB 1.797 31.831 30.300 -0.444 0.000 1.139 80 R HN 0.680 nan 8.270 nan 0.000 0.457 81 M N 3.064 122.696 119.600 0.053 0.000 2.404 81 M HA 0.462 4.942 4.480 -0.000 0.000 0.338 81 M C -0.930 175.306 176.300 -0.106 0.000 1.150 81 M CA -0.389 54.816 55.300 -0.159 0.000 1.016 81 M CB 1.339 33.840 32.600 -0.165 0.000 1.672 81 M HN 0.507 nan 8.290 nan 0.000 0.448 82 R N 2.740 123.088 120.500 -0.254 0.000 2.771 82 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 82 R C -1.688 174.401 176.300 -0.351 0.000 0.987 82 R CA -1.008 54.996 56.100 -0.160 0.000 0.908 82 R CB 2.104 32.371 30.300 -0.055 0.000 1.213 82 R HN 0.659 nan 8.270 nan 0.000 0.468 83 L N 3.525 124.523 121.223 -0.376 0.000 2.283 83 L HA 0.165 4.505 4.340 -0.000 0.000 0.287 83 L C 0.695 177.384 176.870 -0.302 0.000 1.073 83 L CA 0.133 54.635 54.840 -0.563 0.000 0.822 83 L CB 1.415 43.007 42.059 -0.779 0.000 1.186 83 L HN 0.708 nan 8.230 nan 0.000 0.436 84 V N 1.252 121.011 119.914 -0.258 0.000 3.174 84 V HA 0.349 4.469 4.120 -0.000 0.000 0.254 84 V C 0.559 176.581 176.094 -0.119 0.000 1.120 84 V CA 0.436 62.645 62.300 -0.152 0.000 1.114 84 V CB -0.401 31.351 31.823 -0.119 0.000 0.756 84 V HN 0.836 nan 8.190 nan 0.000 0.467 85 E N -0.372 119.744 120.200 -0.139 0.000 2.372 85 E HA 0.592 4.942 4.350 -0.000 0.000 0.279 85 E C -2.259 174.282 176.600 -0.098 0.000 0.946 85 E CA -0.818 55.527 56.400 -0.092 0.000 0.769 85 E CB 2.561 32.225 29.700 -0.059 0.000 1.230 85 E HN 0.227 nan 8.360 nan 0.000 0.442 86 L N 3.532 124.720 121.223 -0.058 0.000 2.541 86 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 86 L C -0.467 176.400 176.870 -0.005 0.000 0.966 86 L CA -0.038 54.782 54.840 -0.032 0.000 0.871 86 L CB 1.600 43.644 42.059 -0.025 0.000 1.232 86 L HN 0.757 nan 8.230 nan 0.000 0.408 87 T N 0.280 114.838 114.554 0.006 0.000 2.898 87 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 87 T C 0.726 175.439 174.700 0.021 0.000 1.059 87 T CA -0.356 61.751 62.100 0.011 0.000 0.958 87 T CB 0.563 69.437 68.868 0.010 0.000 1.594 87 T HN 0.487 nan 8.240 nan 0.000 0.598 88 Q N 0.656 120.467 119.800 0.020 0.000 2.079 88 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 88 Q C 2.235 178.254 176.000 0.031 0.000 0.974 88 Q CA 2.288 58.105 55.803 0.024 0.000 0.840 88 Q CB -0.758 27.990 28.738 0.017 0.000 0.898 88 Q HN 0.981 nan 8.270 nan 0.000 0.430 89 T N -4.115 110.456 114.554 0.030 0.000 3.043 89 T HA 0.294 4.644 4.350 -0.000 0.000 0.272 89 T C 0.580 175.308 174.700 0.048 0.000 0.990 89 T CA -0.243 61.879 62.100 0.037 0.000 0.897 89 T CB 0.668 69.551 68.868 0.025 0.000 1.111 89 T HN -0.015 nan 8.240 nan 0.000 0.529 90 Q N 0.428 120.254 119.800 0.043 0.000 2.458 90 Q HA 0.784 5.124 4.340 -0.000 0.000 0.282 90 Q C -1.330 174.693 176.000 0.037 0.000 1.106 90 Q CA -0.886 54.946 55.803 0.048 0.000 0.814 90 Q CB 2.664 31.426 28.738 0.040 0.000 1.425 90 Q HN 0.327 nan 8.270 nan 0.000 0.437 91 M N 0.879 120.499 119.600 0.035 0.000 2.446 91 M HA 0.427 4.907 4.480 -0.000 0.000 0.294 91 M C -1.242 175.034 176.300 -0.041 0.000 1.158 91 M CA -0.571 54.718 55.300 -0.019 0.000 0.899 91 M CB 2.835 35.439 32.600 0.006 0.000 1.687 91 M HN 0.492 nan 8.290 nan 0.000 0.455 92 E N 2.784 122.920 120.200 -0.106 0.000 2.199 92 E HA 0.678 5.028 4.350 -0.000 0.000 0.265 92 E C -1.926 174.558 176.600 -0.193 0.000 0.882 92 E CA -0.504 55.841 56.400 -0.092 0.000 0.759 92 E CB 1.619 31.280 29.700 -0.064 0.000 1.148 92 E HN 0.624 nan 8.360 nan 0.000 0.412 93 L N 3.023 124.137 121.223 -0.181 0.000 2.346 93 L HA 0.668 5.008 4.340 -0.000 0.000 0.276 93 L C 0.374 177.011 176.870 -0.388 0.000 1.006 93 L CA -1.001 53.611 54.840 -0.380 0.000 0.817 93 L CB 2.033 43.830 42.059 -0.436 0.000 1.272 93 L HN 0.604 nan 8.230 nan 0.000 0.421 94 G N 1.559 110.065 108.800 -0.490 0.000 2.388 94 G HA2 0.715 4.675 3.960 -0.000 0.000 0.330 94 G HA3 0.715 4.675 3.960 -0.000 0.000 0.330 94 G C -1.395 173.196 174.900 -0.516 0.000 1.142 94 G CA -0.243 44.673 45.100 -0.306 0.000 0.908 94 G HN 0.292 nan 8.290 nan 0.000 0.473 95 F N 0.784 120.736 119.950 0.004 0.000 2.518 95 F HA 0.370 4.897 4.527 0.000 0.000 0.323 95 F C -0.582 175.221 175.800 0.005 0.000 1.129 95 F CA -0.924 57.044 58.000 -0.054 0.000 0.920 95 F CB 2.741 41.679 39.000 -0.103 0.000 1.160 95 F HN 0.188 nan 8.300 nan 0.000 0.440 96 D N 2.715 123.171 120.400 0.094 0.000 2.391 96 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 96 D C -1.065 175.302 176.300 0.112 0.000 1.069 96 D CA -0.285 53.809 54.000 0.156 0.000 0.831 96 D CB 1.464 42.291 40.800 0.046 0.000 1.204 96 D HN 0.386 nan 8.370 nan 0.000 0.503 97 Y N 1.735 122.121 120.300 0.142 0.000 2.328 97 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 97 Y C 0.051 176.010 175.900 0.099 0.000 1.008 97 Y CA -0.971 57.211 58.100 0.137 0.000 1.129 97 Y CB 1.371 39.973 38.460 0.238 0.000 1.185 97 Y HN 0.049 nan 8.280 nan 0.000 0.476 98 L N 3.949 125.269 121.223 0.162 0.000 2.381 98 L HA 0.498 4.837 4.340 -0.000 0.000 0.268 98 L C -0.275 176.626 176.870 0.053 0.000 0.997 98 L CA -1.024 53.871 54.840 0.092 0.000 0.818 98 L CB 2.022 44.090 42.059 0.015 0.000 1.310 98 L HN 0.668 nan 8.230 nan 0.000 0.416 99 R N 2.948 123.484 120.500 0.061 0.000 2.229 99 R HA 0.589 4.929 4.340 -0.000 0.000 0.328 99 R C -0.951 175.355 176.300 0.009 0.000 1.009 99 R CA -0.536 55.581 56.100 0.029 0.000 0.864 99 R CB 0.730 31.065 30.300 0.057 0.000 1.085 99 R HN 0.575 nan 8.270 nan 0.000 0.453 100 L N 3.331 124.542 121.223 -0.019 0.000 2.399 100 L HA 0.580 4.920 4.340 -0.000 0.000 0.266 100 L C 0.488 177.352 176.870 -0.010 0.000 1.114 100 L CA -0.225 54.604 54.840 -0.019 0.000 0.804 100 L CB 1.560 43.596 42.059 -0.038 0.000 1.146 100 L HN 0.951 nan 8.230 nan 0.000 0.451 101 G N 0.853 109.652 108.800 -0.003 0.000 2.952 101 G HA2 0.412 4.372 3.960 -0.000 0.000 0.431 101 G HA3 0.412 4.372 3.960 -0.000 0.000 0.431 101 G C 0.001 174.905 174.900 0.008 0.000 1.325 101 G CA -0.276 44.825 45.100 0.001 0.000 1.146 101 G HN 1.108 nan 8.290 nan 0.000 0.581 102 G N 2.252 111.056 108.800 0.007 0.000 2.620 102 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.315 102 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.315 102 G C 0.077 174.984 174.900 0.011 0.000 1.179 102 G CA 0.818 45.924 45.100 0.009 0.000 0.971 102 G HN 1.274 nan 8.290 nan 0.000 0.544 103 D N 3.044 123.452 120.400 0.014 0.000 2.347 103 D HA 0.398 5.038 4.640 -0.000 0.000 0.235 103 D C -0.162 176.149 176.300 0.018 0.000 1.149 103 D CA -0.228 53.781 54.000 0.015 0.000 0.850 103 D CB 0.709 41.518 40.800 0.016 0.000 1.061 103 D HN 0.277 nan 8.370 nan 0.000 0.487 104 D N 1.639 122.048 120.400 0.016 0.000 2.525 104 D HA -0.001 4.639 4.640 -0.000 0.000 0.235 104 D C 0.098 176.414 176.300 0.028 0.000 1.137 104 D CA 0.137 54.148 54.000 0.017 0.000 0.868 104 D CB 0.945 41.750 40.800 0.009 0.000 1.180 104 D HN 0.185 nan 8.370 nan 0.000 0.465 105 L N 3.339 124.587 121.223 0.043 0.000 2.333 105 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 105 L C -1.156 175.771 176.870 0.094 0.000 1.004 105 L CA -0.933 53.945 54.840 0.062 0.000 0.820 105 L CB 1.620 43.721 42.059 0.070 0.000 1.247 105 L HN 0.251 nan 8.230 nan 0.000 0.416 106 L N 6.158 127.442 121.223 0.101 0.000 2.369 106 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 106 L C 0.742 177.759 176.870 0.245 0.000 1.108 106 L CA 0.377 55.312 54.840 0.159 0.000 0.852 106 L CB 1.088 43.216 42.059 0.116 0.000 1.169 106 L HN 0.650 nan 8.230 nan 0.000 0.452 107 V N 2.388 122.475 119.914 0.289 0.000 3.644 107 V HA 0.789 4.909 4.120 -0.000 0.000 0.267 107 V C 0.581 176.807 176.094 0.221 0.000 1.277 107 V CA 0.595 63.074 62.300 0.299 0.000 1.096 107 V CB -0.634 31.370 31.823 0.301 0.000 0.828 107 V HN 0.931 nan 8.190 nan 0.000 0.446 108 A N 0.055 123.017 122.820 0.235 0.000 2.544 108 A HA 0.835 5.155 4.320 -0.000 0.000 0.291 108 A C -1.049 176.651 177.584 0.194 0.000 1.055 108 A CA -0.945 50.977 52.037 -0.192 0.000 0.651 108 A CB 1.234 19.776 19.000 -0.763 0.000 1.296 108 A HN 0.274 nan 8.150 nan 0.000 0.431 109 R N -0.274 120.239 120.500 0.022 0.000 2.564 109 R HA 0.605 4.945 4.340 -0.000 0.000 0.284 109 R C -0.227 176.167 176.300 0.157 0.000 1.031 109 R CA -0.273 55.997 56.100 0.284 0.000 0.904 109 R CB 2.518 33.023 30.300 0.341 0.000 1.199 109 R HN 1.248 nan 8.270 nan 0.000 0.443 110 G N 1.145 110.175 108.800 0.383 0.000 2.630 110 G HA2 0.735 4.695 3.960 -0.000 0.000 0.296 110 G HA3 0.735 4.695 3.960 -0.000 0.000 0.296 110 G C -1.427 173.693 174.900 0.367 0.000 1.285 110 G CA -0.584 44.702 45.100 0.309 0.000 0.958 110 G HN 0.451 nan 8.290 nan 0.000 0.479 111 R N -0.365 120.317 120.500 0.304 0.000 2.629 111 R HA 0.493 4.833 4.340 -0.000 0.000 0.266 111 R C -1.640 174.806 176.300 0.243 0.000 1.051 111 R CA -0.542 55.717 56.100 0.265 0.000 0.895 111 R CB 1.753 32.127 30.300 0.125 0.000 1.246 111 R HN 0.572 nan 8.270 nan 0.000 0.459 112 Q N 1.959 121.906 119.800 0.245 0.000 2.389 112 Q HA 0.438 4.778 4.340 -0.000 0.000 0.277 112 Q C -1.475 174.589 176.000 0.107 0.000 1.082 112 Q CA -1.140 54.777 55.803 0.189 0.000 0.810 112 Q CB 2.975 31.883 28.738 0.284 0.000 1.374 112 Q HN 0.399 nan 8.270 nan 0.000 0.422 113 R N 2.027 122.580 120.500 0.089 0.000 2.439 113 R HA 0.597 4.937 4.340 -0.000 0.000 0.310 113 R C -1.676 174.682 176.300 0.097 0.000 0.955 113 R CA -0.090 56.053 56.100 0.073 0.000 0.853 113 R CB 0.787 31.128 30.300 0.068 0.000 1.171 113 R HN 0.575 nan 8.270 nan 0.000 0.449 114 I N 2.905 123.534 120.570 0.098 0.000 2.509 114 I HA 0.654 4.824 4.170 -0.000 0.000 0.293 114 I C -0.494 175.703 176.117 0.134 0.000 1.020 114 I CA -1.175 60.203 61.300 0.130 0.000 1.088 114 I CB 2.342 40.418 38.000 0.126 0.000 1.267 114 I HN 0.716 nan 8.210 nan 0.000 0.430 115 A N 4.577 127.503 122.820 0.178 0.000 2.342 115 A HA 0.665 4.985 4.320 -0.000 0.000 0.323 115 A C -0.865 176.799 177.584 0.132 0.000 1.125 115 A CA -0.408 51.709 52.037 0.133 0.000 0.785 115 A CB 1.078 20.140 19.000 0.104 0.000 1.221 115 A HN 0.792 nan 8.150 nan 0.000 0.463 116 C N 3.219 122.575 119.300 0.092 0.000 2.388 116 C HA 0.785 5.244 4.460 -0.000 0.000 0.362 116 C C 0.353 175.376 174.990 0.056 0.000 1.266 116 C CA -0.251 58.818 59.018 0.083 0.000 2.028 116 C CB -0.925 26.860 27.740 0.074 0.000 2.440 116 C HN 0.862 nan 8.230 nan 0.000 0.547 117 M N 2.239 121.874 119.600 0.058 0.000 2.578 117 M HA 0.697 5.177 4.480 -0.000 0.000 0.276 117 M C -1.148 175.174 176.300 0.037 0.000 1.245 117 M CA -0.762 54.557 55.300 0.032 0.000 0.871 117 M CB 1.915 34.520 32.600 0.008 0.000 1.722 117 M HN 0.529 nan 8.290 nan 0.000 0.473 118 R N -0.188 120.326 120.500 0.023 0.000 2.905 118 R HA 0.954 5.294 4.340 -0.000 0.000 0.260 118 R C -0.499 175.812 176.300 0.017 0.000 1.086 118 R CA -0.078 56.037 56.100 0.024 0.000 0.978 118 R CB 2.354 32.667 30.300 0.020 0.000 1.215 118 R HN 1.212 nan 8.270 nan 0.000 0.480 119 G N 1.142 109.953 108.800 0.018 0.000 2.663 119 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 119 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 119 G C -2.910 172.001 174.900 0.019 0.000 1.288 119 G CA -1.115 43.994 45.100 0.015 0.000 0.836 119 G HN 0.433 nan 8.290 nan 0.000 0.584 120 P HA 0.278 nan 4.420 nan 0.000 0.277 120 P C 0.068 177.381 177.300 0.022 0.000 1.240 120 P CA -0.578 62.534 63.100 0.020 0.000 0.798 120 P CB 0.480 32.189 31.700 0.016 0.000 0.979 121 N N 0.535 119.252 118.700 0.029 0.000 2.151 121 N HA 0.129 4.869 4.740 -0.000 0.000 0.265 121 N C 1.694 177.219 175.510 0.025 0.000 1.254 121 N CA 2.070 55.141 53.050 0.035 0.000 0.823 121 N CB -0.652 37.857 38.487 0.037 0.000 1.061 121 N HN 0.818 nan 8.380 nan 0.000 0.472 122 G N 1.091 109.906 108.800 0.024 0.000 2.304 122 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 122 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 122 G C 0.601 175.503 174.900 0.003 0.000 1.014 122 G CA 0.042 45.149 45.100 0.013 0.000 0.619 122 G HN 0.533 nan 8.290 nan 0.000 0.525 123 R N 1.565 122.068 120.500 0.005 0.000 2.767 123 R HA 0.295 4.635 4.340 -0.000 0.000 0.377 123 R C 0.615 176.913 176.300 -0.003 0.000 1.151 123 R CA 0.696 56.796 56.100 -0.000 0.000 1.046 123 R CB -0.063 30.239 30.300 0.003 0.000 1.404 123 R HN 0.656 nan 8.270 nan 0.000 0.580 124 T N -1.382 113.167 114.554 -0.009 0.000 2.909 124 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 124 T C 0.143 174.827 174.700 -0.027 0.000 1.002 124 T CA -0.711 61.382 62.100 -0.012 0.000 1.074 124 T CB 2.101 70.963 68.868 -0.010 0.000 0.984 124 T HN 0.304 nan 8.240 nan 0.000 0.495 125 E N 1.725 121.914 120.200 -0.019 0.000 2.293 125 E HA 0.517 4.867 4.350 -0.000 0.000 0.270 125 E C -2.940 173.649 176.600 -0.017 0.000 0.879 125 E CA -2.747 53.640 56.400 -0.022 0.000 0.756 125 E CB 1.850 31.543 29.700 -0.013 0.000 1.208 125 E HN 0.370 nan 8.360 nan 0.000 0.428 126 P HA -0.037 nan 4.420 nan 0.000 0.267 126 P C -0.206 177.096 177.300 0.003 0.000 1.200 126 P CA -0.096 62.997 63.100 -0.012 0.000 0.772 126 P CB 0.871 32.561 31.700 -0.017 0.000 0.855 127 V N 0.205 120.128 119.914 0.014 0.000 3.007 127 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 127 V C 0.047 176.157 176.094 0.028 0.000 1.120 127 V CA -1.476 60.836 62.300 0.020 0.000 0.980 127 V CB 2.032 33.869 31.823 0.023 0.000 1.033 127 V HN 0.355 nan 8.190 nan 0.000 0.429 128 R N 1.228 121.745 120.500 0.027 0.000 2.643 128 R HA 0.433 4.772 4.340 -0.000 0.000 0.270 128 R C -0.420 175.907 176.300 0.045 0.000 1.061 128 R CA -0.446 55.675 56.100 0.034 0.000 1.107 128 R CB 1.081 31.398 30.300 0.029 0.000 0.999 128 R HN 0.693 nan 8.270 nan 0.000 0.460 129 V N 5.232 125.181 119.914 0.058 0.000 2.584 129 V HA -0.034 4.086 4.120 -0.000 0.000 0.303 129 V C -1.779 174.355 176.094 0.067 0.000 1.035 129 V CA -0.720 61.627 62.300 0.078 0.000 1.172 129 V CB 0.043 31.930 31.823 0.106 0.000 0.896 129 V HN 0.660 nan 8.190 nan 0.000 0.486 130 P HA 0.010 nan 4.420 nan 0.000 0.263 130 P C 0.707 178.034 177.300 0.045 0.000 1.175 130 P CA 0.592 63.718 63.100 0.043 0.000 0.761 130 P CB 0.600 32.321 31.700 0.034 0.000 0.794 131 A N 4.541 127.382 122.820 0.035 0.000 1.892 131 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 131 A C 2.370 179.972 177.584 0.031 0.000 1.188 131 A CA 2.324 54.381 52.037 0.034 0.000 0.631 131 A CB -1.782 17.232 19.000 0.024 0.000 0.822 131 A HN 0.636 nan 8.150 nan 0.000 0.447 132 G N -0.528 108.281 108.800 0.014 0.000 2.440 132 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.218 132 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.218 132 G C 1.471 176.366 174.900 -0.009 0.000 1.154 132 G CA 1.274 46.373 45.100 -0.002 0.000 0.767 132 G HN 0.474 nan 8.290 nan 0.000 0.552 133 L N 0.783 122.004 121.223 -0.004 0.000 2.056 133 L HA 0.040 4.379 4.340 -0.000 0.000 0.207 133 L C 2.990 179.890 176.870 0.051 0.000 1.078 133 L CA 1.261 56.082 54.840 -0.032 0.000 0.749 133 L CB -0.596 41.466 42.059 0.006 0.000 0.901 133 L HN 0.091 nan 8.230 nan 0.000 0.433 134 V N -0.021 119.966 119.914 0.121 0.000 2.287 134 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 134 V C 2.702 178.897 176.094 0.169 0.000 1.053 134 V CA 2.234 64.643 62.300 0.182 0.000 1.027 134 V CB -0.723 31.173 31.823 0.121 0.000 0.646 134 V HN 0.455 nan 8.190 nan 0.000 0.447 135 R N 0.017 120.578 120.500 0.102 0.000 2.115 135 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 135 R C 2.414 178.782 176.300 0.113 0.000 1.111 135 R CA 1.267 57.419 56.100 0.088 0.000 0.976 135 R CB -0.549 29.779 30.300 0.048 0.000 0.870 135 R HN 0.537 nan 8.270 nan 0.000 0.445 136 A N 0.468 123.346 122.820 0.097 0.000 1.933 136 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 136 A C 1.912 179.727 177.584 0.385 0.000 1.175 136 A CA 1.063 53.174 52.037 0.124 0.000 0.628 136 A CB -0.588 18.375 19.000 -0.061 0.000 0.814 136 A HN 0.275 nan 8.150 nan 0.000 0.444 137 F N -0.194 119.968 119.950 0.355 0.000 2.325 137 F HA -0.028 4.498 4.527 -0.000 0.000 0.299 137 F C 2.734 178.656 175.800 0.203 0.000 1.090 137 F CA 0.160 58.341 58.000 0.301 0.000 1.392 137 F CB -0.077 38.990 39.000 0.111 0.000 1.053 137 F HN 0.321 nan 8.300 nan 0.000 0.521 138 A N 1.703 124.700 122.820 0.295 0.000 1.893 138 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 138 A C -0.163 177.428 177.584 0.012 0.000 1.309 138 A CA 2.498 54.606 52.037 0.119 0.000 0.681 138 A CB -2.370 16.669 19.000 0.066 0.000 0.842 138 A HN 0.259 nan 8.150 nan 0.000 0.468 139 P HA -0.063 nan 4.420 nan 0.000 0.226 139 P C 0.468 177.467 177.300 -0.502 0.000 1.153 139 P CA 0.912 63.779 63.100 -0.388 0.000 0.777 139 P CB -0.211 31.121 31.700 -0.614 0.000 0.794 140 F N -0.591 119.391 119.950 0.053 0.000 2.639 140 F HA 0.300 4.827 4.527 0.000 0.000 0.302 140 F C 1.387 177.164 175.800 -0.039 0.000 1.097 140 F CA -0.723 57.294 58.000 0.028 0.000 1.294 140 F CB 0.076 39.118 39.000 0.070 0.000 1.027 140 F HN -0.270 nan 8.300 nan 0.000 0.550 141 R N 2.004 122.550 120.500 0.076 0.000 2.267 141 R HA 0.332 4.672 4.340 -0.000 0.000 0.319 141 R C 0.098 176.386 176.300 -0.020 0.000 1.067 141 R CA -0.055 56.039 56.100 -0.011 0.000 0.936 141 R CB 0.644 30.941 30.300 -0.006 0.000 1.006 141 R HN 0.226 nan 8.270 nan 0.000 0.452 142 S N 2.729 118.405 115.700 -0.039 0.000 2.690 142 S HA 0.715 5.185 4.470 -0.000 0.000 0.291 142 S C 0.227 174.806 174.600 -0.033 0.000 1.138 142 S CA -0.233 57.953 58.200 -0.024 0.000 1.013 142 S CB 2.141 65.332 63.200 -0.016 0.000 1.053 142 S HN 0.708 nan 8.310 nan 0.000 0.539 143 A N 0.140 122.947 122.820 -0.021 0.000 2.533 143 A HA 0.717 5.037 4.320 -0.000 0.000 0.180 143 A C 0.719 178.295 177.584 -0.013 0.000 1.566 143 A CA 0.795 52.820 52.037 -0.020 0.000 1.153 143 A CB -0.244 18.745 19.000 -0.017 0.000 1.462 143 A HN 1.815 nan 8.150 nan 0.000 0.523 144 T N 0.000 114.549 114.554 -0.008 0.000 3.816 144 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 144 T CA 0.000 nan 62.100 nan 0.000 1.349 144 T CB 0.000 nan 68.868 nan 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658