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 3jt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHSWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL LKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 2 E N 0.601 120.767 120.200 -0.057 0.000 2.289 2 E HA 0.526 4.929 4.350 0.087 0.000 0.278 2 E C 0.516 177.067 176.600 -0.081 0.000 1.032 2 E CA 0.014 56.392 56.400 -0.037 0.000 0.854 2 E CB 0.660 30.341 29.700 -0.030 0.000 1.046 2 E HN 1.155 nan 8.360 nan 0.000 0.409 3 c N 2.259 120.849 118.600 -0.017 0.000 4.400 3 c HA -0.164 4.459 4.570 0.087 0.000 0.275 3 c C 0.479 174.179 174.090 -0.650 0.000 1.391 3 c CA 1.174 57.451 56.329 -0.087 0.000 1.816 3 c CB -3.018 39.427 42.510 -0.108 0.000 1.404 3 c HN 1.009 nan 8.230 nan 0.000 0.754 4 S N -1.956 113.388 115.700 -0.592 0.000 2.656 4 S HA 0.844 5.366 4.470 0.087 0.000 0.273 4 S C -1.162 173.147 174.600 -0.485 0.000 1.168 4 S CA 0.030 57.678 58.200 -0.919 0.000 0.817 4 S CB 2.245 65.098 63.200 -0.579 0.000 1.146 4 S HN 1.591 nan 8.310 nan 0.000 0.475 5 V N 0.799 120.442 119.914 -0.451 0.000 2.969 5 V HA 0.589 4.761 4.120 0.087 0.000 0.304 5 V C -2.223 173.711 176.094 -0.268 0.000 1.192 5 V CA -0.603 61.562 62.300 -0.224 0.000 0.962 5 V CB 2.228 34.003 31.823 -0.079 0.000 1.045 5 V HN 1.044 nan 8.190 nan 0.000 0.428 6 D N 5.238 125.525 120.400 -0.188 0.000 2.280 6 D HA 0.569 5.261 4.640 0.087 0.000 0.236 6 D C -0.489 175.721 176.300 -0.150 0.000 1.082 6 D CA 0.435 54.333 54.000 -0.169 0.000 0.834 6 D CB 1.944 42.677 40.800 -0.112 0.000 1.100 6 D HN 0.617 nan 8.370 nan 0.000 0.486 7 I N 1.505 121.965 120.570 -0.183 0.000 2.509 7 I HA 0.242 4.464 4.170 0.087 0.000 0.293 7 I C -1.040 175.060 176.117 -0.029 0.000 1.020 7 I CA -0.592 60.619 61.300 -0.149 0.000 1.088 7 I CB 1.325 39.120 38.000 -0.342 0.000 1.267 7 I HN 0.142 nan 8.210 nan 0.000 0.430 8 Q N 5.138 124.982 119.800 0.073 0.000 2.337 8 Q HA 0.613 5.005 4.340 0.087 0.000 0.266 8 Q C -0.511 175.655 176.000 0.277 0.000 1.023 8 Q CA -0.865 55.026 55.803 0.147 0.000 0.829 8 Q CB 2.218 31.023 28.738 0.110 0.000 1.306 8 Q HN 0.767 nan 8.270 nan 0.000 0.449 9 G N 2.097 111.050 108.800 0.254 0.000 2.422 9 G HA2 0.432 4.445 3.960 0.087 0.000 0.317 9 G HA3 0.432 4.445 3.960 0.087 0.000 0.317 9 G C -0.702 174.162 174.900 -0.060 0.000 1.210 9 G CA -0.417 44.715 45.100 0.054 0.000 0.930 9 G HN 0.628 nan 8.290 nan 0.000 0.468 10 N N 0.714 119.392 118.700 -0.037 0.000 2.592 10 N HA 0.278 5.071 4.740 0.087 0.000 0.292 10 N C -0.035 175.551 175.510 0.126 0.000 1.260 10 N CA -1.034 52.060 53.050 0.074 0.000 0.910 10 N CB 1.201 39.733 38.487 0.074 0.000 1.257 10 N HN 0.121 nan 8.380 nan 0.000 0.569 11 D N -1.032 119.464 120.400 0.160 0.000 2.378 11 D HA -0.029 4.664 4.640 0.087 0.000 0.227 11 D C 0.341 176.671 176.300 0.049 0.000 1.012 11 D CA 0.875 54.947 54.000 0.121 0.000 0.905 11 D CB 0.036 40.896 40.800 0.100 0.000 0.895 11 D HN 0.424 nan 8.370 nan 0.000 0.532 12 Q N -0.515 119.301 119.800 0.028 0.000 2.246 12 Q HA 0.215 4.608 4.340 0.087 0.000 0.202 12 Q C 0.295 176.263 176.000 -0.054 0.000 0.883 12 Q CA -0.140 55.659 55.803 -0.008 0.000 0.952 12 Q CB 0.030 28.768 28.738 0.000 0.000 1.078 12 Q HN 0.038 nan 8.270 nan 0.000 0.493 13 M N -0.406 119.145 119.600 -0.080 0.000 2.653 13 M HA -0.255 4.277 4.480 0.087 0.000 0.203 13 M C -0.988 175.168 176.300 -0.240 0.000 0.502 13 M CA 0.730 55.909 55.300 -0.202 0.000 0.601 13 M CB -2.062 30.418 32.600 -0.201 0.000 2.228 13 M HN 0.157 nan 8.290 nan 0.000 0.711 14 Q N -0.594 119.089 119.800 -0.196 0.000 2.337 14 Q HA 0.700 5.092 4.340 0.087 0.000 0.270 14 Q C -0.669 175.273 176.000 -0.096 0.000 1.043 14 Q CA -0.200 55.522 55.803 -0.134 0.000 0.794 14 Q CB 1.362 30.083 28.738 -0.028 0.000 1.281 14 Q HN 0.129 nan 8.270 nan 0.000 0.446 15 F N 2.206 122.147 119.950 -0.014 0.000 2.412 15 F HA 0.154 4.724 4.527 0.073 0.000 0.348 15 F C 1.398 177.244 175.800 0.077 0.000 1.102 15 F CA -0.897 57.138 58.000 0.058 0.000 1.196 15 F CB 0.713 39.833 39.000 0.200 0.000 1.144 15 F HN 0.573 nan 8.300 nan 0.000 0.541 16 N N -0.115 118.754 118.700 0.282 0.000 2.515 16 N HA -0.050 4.743 4.740 0.087 0.000 0.191 16 N C 0.080 175.685 175.510 0.159 0.000 1.182 16 N CA 0.250 53.399 53.050 0.166 0.000 0.879 16 N CB -0.045 38.508 38.487 0.109 0.000 0.984 16 N HN 0.498 nan 8.380 nan 0.000 0.453 17 T N -0.619 114.071 114.554 0.227 0.000 2.932 17 T HA 0.357 4.759 4.350 0.087 0.000 0.318 17 T C -0.564 174.359 174.700 0.372 0.000 1.265 17 T CA -0.742 61.495 62.100 0.227 0.000 1.036 17 T CB 0.947 69.912 68.868 0.162 0.000 1.209 17 T HN 0.265 nan 8.240 nan 0.000 0.484 18 N N 2.158 121.037 118.700 0.299 0.000 2.184 18 N HA 0.509 5.301 4.740 0.087 0.000 0.206 18 N C -0.192 175.481 175.510 0.272 0.000 1.151 18 N CA -0.121 53.088 53.050 0.265 0.000 0.878 18 N CB 1.038 39.602 38.487 0.127 0.000 1.014 18 N HN 0.682 nan 8.380 nan 0.000 0.512 19 A N 0.417 123.433 122.820 0.327 0.000 2.427 19 A HA 0.683 5.056 4.320 0.087 0.000 0.298 19 A C -1.491 176.265 177.584 0.287 0.000 1.036 19 A CA -0.610 51.605 52.037 0.296 0.000 0.701 19 A CB 1.045 20.143 19.000 0.164 0.000 1.250 19 A HN 0.219 nan 8.150 nan 0.000 0.412 20 I N 1.666 122.423 120.570 0.312 0.000 2.436 20 I HA 0.402 4.624 4.170 0.087 0.000 0.289 20 I C -0.244 175.924 176.117 0.086 0.000 1.010 20 I CA -0.202 61.200 61.300 0.170 0.000 1.098 20 I CB 2.602 40.686 38.000 0.139 0.000 1.266 20 I HN 0.592 nan 8.210 nan 0.000 0.434 21 T N 5.664 120.237 114.554 0.031 0.000 2.758 21 T HA 0.414 4.816 4.350 0.087 0.000 0.285 21 T C -0.252 174.371 174.700 -0.129 0.000 0.981 21 T CA -0.445 61.645 62.100 -0.018 0.000 0.965 21 T CB 1.328 70.207 68.868 0.019 0.000 0.927 21 T HN 0.152 nan 8.240 nan 0.000 0.448 22 V N 4.348 124.123 119.914 -0.231 0.000 2.333 22 V HA 0.209 4.381 4.120 0.087 0.000 0.274 22 V C 0.605 176.615 176.094 -0.138 0.000 1.028 22 V CA -1.030 61.036 62.300 -0.389 0.000 0.851 22 V CB 1.130 32.593 31.823 -0.601 0.000 1.000 22 V HN 0.868 nan 8.190 nan 0.000 0.456 23 D N 4.290 124.663 120.400 -0.045 0.000 2.493 23 D HA -0.044 4.648 4.640 0.087 0.000 0.240 23 D C 1.143 177.437 176.300 -0.010 0.000 1.142 23 D CA 0.079 54.076 54.000 -0.005 0.000 0.872 23 D CB 0.932 41.746 40.800 0.025 0.000 1.173 23 D HN 0.603 nan 8.370 nan 0.000 0.467 24 K N 2.359 122.757 120.400 -0.004 0.000 2.281 24 K HA -0.166 4.206 4.320 0.087 0.000 0.203 24 K C 1.657 178.260 176.600 0.005 0.000 1.046 24 K CA 0.913 57.201 56.287 0.002 0.000 0.938 24 K CB 0.030 32.536 32.500 0.010 0.000 0.737 24 K HN 0.309 nan 8.250 nan 0.000 0.458 25 S N -0.013 115.691 115.700 0.007 0.000 2.461 25 S HA -0.026 4.496 4.470 0.087 0.000 0.228 25 S C 0.596 175.200 174.600 0.006 0.000 1.005 25 S CA 0.018 58.222 58.200 0.007 0.000 0.942 25 S CB -0.242 62.961 63.200 0.006 0.000 0.776 25 S HN 0.398 nan 8.310 nan 0.000 0.514 26 c N 3.285 121.893 118.600 0.013 0.000 2.642 26 c HA 0.189 4.811 4.570 0.087 0.000 0.420 26 c C 1.822 175.913 174.090 0.002 0.000 1.349 26 c CA -0.374 55.966 56.329 0.018 0.000 1.821 26 c CB 0.116 42.671 42.510 0.075 0.000 2.637 26 c HN 0.550 nan 8.230 nan 0.000 0.605 27 K N 1.542 121.934 120.400 -0.012 0.000 2.166 27 K HA 0.047 4.420 4.320 0.087 0.000 0.201 27 K C 0.512 177.095 176.600 -0.028 0.000 1.052 27 K CA 0.842 57.120 56.287 -0.015 0.000 0.969 27 K CB 0.111 32.601 32.500 -0.017 0.000 0.761 27 K HN 0.606 nan 8.250 nan 0.000 0.459 28 Q N -0.813 118.953 119.800 -0.057 0.000 2.399 28 Q HA 0.453 4.846 4.340 0.087 0.000 0.276 28 Q C -1.769 174.136 176.000 -0.158 0.000 1.098 28 Q CA -0.609 55.127 55.803 -0.112 0.000 0.827 28 Q CB 1.878 30.547 28.738 -0.114 0.000 1.386 28 Q HN 0.002 nan 8.270 nan 0.000 0.443 29 F N 0.019 119.636 119.950 -0.556 0.000 2.547 29 F HA 0.614 5.191 4.527 0.083 0.000 0.316 29 F C -1.009 174.387 175.800 -0.672 0.000 1.121 29 F CA -0.265 57.327 58.000 -0.681 0.000 0.911 29 F CB 2.004 40.421 39.000 -0.972 0.000 1.179 29 F HN 0.363 nan 8.300 nan 0.000 0.443 30 T N 5.380 119.247 114.554 -1.145 0.000 2.812 30 T HA 0.558 4.960 4.350 0.087 0.000 0.282 30 T C -1.087 173.155 174.700 -0.764 0.000 0.990 30 T CA -0.570 61.103 62.100 -0.712 0.000 0.960 30 T CB 1.520 70.099 68.868 -0.482 0.000 0.948 30 T HN 0.297 nan 8.240 nan 0.000 0.438 31 V N 4.686 124.285 119.914 -0.525 0.000 2.370 31 V HA 0.405 4.577 4.120 0.087 0.000 0.283 31 V C -0.174 175.640 176.094 -0.468 0.000 1.023 31 V CA -1.030 60.905 62.300 -0.609 0.000 0.857 31 V CB 1.303 32.488 31.823 -1.062 0.000 0.985 31 V HN 0.769 nan 8.190 nan 0.000 0.443 32 N N 4.577 123.038 118.700 -0.398 0.000 2.485 32 N HA 0.411 5.204 4.740 0.087 0.000 0.243 32 N C -0.877 174.501 175.510 -0.219 0.000 0.987 32 N CA -0.367 52.527 53.050 -0.260 0.000 0.940 32 N CB 2.145 40.507 38.487 -0.208 0.000 1.122 32 N HN 0.530 nan 8.380 nan 0.000 0.509 33 L N 2.311 123.445 121.223 -0.149 0.000 2.282 33 L HA 0.485 4.877 4.340 0.087 0.000 0.288 33 L C 0.142 177.031 176.870 0.030 0.000 1.033 33 L CA -0.178 54.628 54.840 -0.056 0.000 0.807 33 L CB 1.033 43.101 42.059 0.015 0.000 1.209 33 L HN 0.521 nan 8.230 nan 0.000 0.423 34 S N 2.675 118.419 115.700 0.073 0.000 2.671 34 S HA 0.623 5.145 4.470 0.087 0.000 0.299 34 S C -0.971 173.763 174.600 0.224 0.000 1.116 34 S CA -0.641 57.630 58.200 0.120 0.000 0.912 34 S CB 1.582 64.826 63.200 0.073 0.000 1.130 34 S HN 0.770 nan 8.310 nan 0.000 0.501 35 H N 1.598 120.729 119.070 0.102 0.000 2.974 35 H HA 0.508 5.116 4.556 0.086 0.000 0.285 35 H C -3.148 172.232 175.328 0.086 0.000 1.227 35 H CA -2.028 54.099 56.048 0.132 0.000 1.569 35 H CB 1.214 31.060 29.762 0.139 0.000 1.648 35 H HN 0.474 nan 8.280 nan 0.000 0.521 36 P HA 0.456 nan 4.420 nan 0.000 0.271 36 P C 0.348 177.798 177.300 0.250 0.000 1.218 36 P CA 0.571 63.792 63.100 0.203 0.000 0.780 36 P CB 1.656 33.440 31.700 0.140 0.000 0.901 37 G N 2.212 111.078 108.800 0.111 0.000 2.346 37 G HA2 -0.062 3.950 3.960 0.087 0.000 0.294 37 G HA3 -0.062 3.950 3.960 0.087 0.000 0.294 37 G C -0.295 174.599 174.900 -0.010 0.000 1.294 37 G CA -0.478 44.670 45.100 0.080 0.000 0.962 37 G HN 0.442 nan 8.290 nan 0.000 0.508 38 N N -1.103 117.586 118.700 -0.018 0.000 2.239 38 N HA 0.281 5.073 4.740 0.087 0.000 0.208 38 N C 0.475 175.948 175.510 -0.060 0.000 1.200 38 N CA -0.232 52.795 53.050 -0.037 0.000 0.895 38 N CB 0.857 39.336 38.487 -0.012 0.000 1.085 38 N HN 0.368 nan 8.380 nan 0.000 0.500 39 L N 2.560 123.743 121.223 -0.066 0.000 2.350 39 L HA 0.427 4.819 4.340 0.087 0.000 0.275 39 L C -2.156 174.634 176.870 -0.134 0.000 1.099 39 L CA -1.862 52.936 54.840 -0.070 0.000 0.808 39 L CB 0.607 42.642 42.059 -0.040 0.000 1.149 39 L HN -0.114 nan 8.230 nan 0.000 0.442 40 P HA 0.061 nan 4.420 nan 0.000 0.278 40 P C -0.150 177.092 177.300 -0.096 0.000 1.238 40 P CA -0.672 62.374 63.100 -0.090 0.000 0.794 40 P CB 0.876 32.555 31.700 -0.035 0.000 0.955 41 K N 3.309 123.658 120.400 -0.084 0.000 2.362 41 K HA -0.190 4.182 4.320 0.087 0.000 0.202 41 K C 0.749 177.352 176.600 0.005 0.000 1.045 41 K CA 1.726 57.969 56.287 -0.074 0.000 0.936 41 K CB -0.435 32.078 32.500 0.022 0.000 0.747 41 K HN 0.388 nan 8.250 nan 0.000 0.467 42 N N 0.998 119.759 118.700 0.101 0.000 2.463 42 N HA -0.107 4.686 4.740 0.087 0.000 0.181 42 N C 1.560 177.300 175.510 0.384 0.000 1.078 42 N CA 1.102 54.329 53.050 0.295 0.000 0.902 42 N CB 0.269 38.869 38.487 0.189 0.000 0.970 42 N HN 0.221 nan 8.380 nan 0.000 0.451 43 V N -2.536 117.447 119.914 0.115 0.000 3.539 43 V HA 0.418 4.590 4.120 0.087 0.000 0.262 43 V C 0.736 176.725 176.094 -0.175 0.000 1.381 43 V CA 0.219 62.597 62.300 0.130 0.000 1.060 43 V CB 0.061 31.936 31.823 0.086 0.000 0.842 43 V HN 0.133 nan 8.190 nan 0.000 0.445 44 M N 1.901 121.227 119.600 -0.456 0.000 3.262 44 M HA 0.622 5.154 4.480 0.087 0.000 0.450 44 M C 0.458 176.316 176.300 -0.737 0.000 1.524 44 M CA -0.036 54.971 55.300 -0.487 0.000 0.770 44 M CB 0.089 32.581 32.600 -0.180 0.000 1.459 44 M HN 0.316 nan 8.290 nan 0.000 0.517 45 G N 0.456 108.563 108.800 -1.155 0.000 2.491 45 G HA2 0.386 4.398 3.960 0.087 0.000 0.238 45 G HA3 0.386 4.398 3.960 0.087 0.000 0.238 45 G C -0.945 173.731 174.900 -0.374 0.000 1.277 45 G CA 0.004 44.780 45.100 -0.541 0.000 0.851 45 G HN 0.577 nan 8.290 nan 0.000 0.573 46 H N -0.641 118.501 119.070 0.121 0.000 2.806 46 H HA 0.650 5.253 4.556 0.080 0.000 0.367 46 H C -0.107 175.380 175.328 0.265 0.000 1.136 46 H CA -0.692 55.455 56.048 0.164 0.000 1.178 46 H CB 2.041 31.824 29.762 0.035 0.000 1.718 46 H HN 0.720 nan 8.280 nan 0.000 0.540 47 S N 0.854 116.836 115.700 0.469 0.000 2.588 47 S HA 0.438 4.960 4.470 0.087 0.000 0.275 47 S C -1.522 173.362 174.600 0.473 0.000 1.130 47 S CA -1.041 57.406 58.200 0.413 0.000 0.855 47 S CB 2.234 65.637 63.200 0.337 0.000 1.116 47 S HN 0.601 nan 8.310 nan 0.000 0.472 48 W N 2.481 123.888 121.300 0.178 0.000 2.296 48 W HA 0.647 5.370 4.660 0.105 0.000 0.316 48 W C -1.576 174.934 176.519 -0.015 0.000 1.022 48 W CA -0.479 56.906 57.345 0.068 0.000 1.324 48 W CB 1.031 30.450 29.460 -0.069 0.000 1.227 48 W HN 0.637 nan 8.180 nan 0.000 0.409 49 V N 7.672 127.300 119.914 -0.477 0.000 2.459 49 V HA 0.396 4.568 4.120 0.087 0.000 0.295 49 V C -0.695 174.757 176.094 -1.071 0.000 1.029 49 V CA -1.055 60.868 62.300 -0.629 0.000 0.874 49 V CB 1.390 32.824 31.823 -0.648 0.000 0.985 49 V HN 0.313 nan 8.190 nan 0.000 0.438 50 L N 5.358 126.182 121.223 -0.665 0.000 2.296 50 L HA 0.843 5.235 4.340 0.087 0.000 0.286 50 L C 0.108 176.847 176.870 -0.219 0.000 1.023 50 L CA 0.732 55.242 54.840 -0.550 0.000 0.812 50 L CB 1.534 43.306 42.059 -0.477 0.000 1.223 50 L HN 0.929 nan 8.230 nan 0.000 0.421 51 S N 1.513 117.205 115.700 -0.013 0.000 2.688 51 S HA 0.688 5.210 4.470 0.087 0.000 0.275 51 S C -0.383 174.364 174.600 0.245 0.000 1.175 51 S CA -0.134 58.157 58.200 0.150 0.000 0.818 51 S CB 1.058 64.389 63.200 0.218 0.000 1.157 51 S HN 0.821 nan 8.310 nan 0.000 0.482 52 T N -0.650 114.005 114.554 0.168 0.000 2.898 52 T HA 0.560 4.962 4.350 0.087 0.000 0.301 52 T C 1.678 176.386 174.700 0.012 0.000 1.049 52 T CA -0.124 61.980 62.100 0.006 0.000 1.095 52 T CB 0.547 69.355 68.868 -0.100 0.000 0.976 52 T HN 1.403 nan 8.240 nan 0.000 0.539 53 A N 2.499 125.289 122.820 -0.050 0.000 1.948 53 A HA 0.068 4.440 4.320 0.087 0.000 0.220 53 A C 2.698 180.237 177.584 -0.074 0.000 1.177 53 A CA 2.041 54.044 52.037 -0.057 0.000 0.636 53 A CB -1.568 17.387 19.000 -0.076 0.000 0.815 53 A HN 1.353 nan 8.150 nan 0.000 0.449 54 A N -0.504 122.271 122.820 -0.076 0.000 1.948 54 A HA -0.200 4.172 4.320 0.087 0.000 0.220 54 A C 1.582 179.133 177.584 -0.055 0.000 1.177 54 A CA 1.971 53.968 52.037 -0.066 0.000 0.636 54 A CB -0.383 18.579 19.000 -0.063 0.000 0.815 54 A HN 0.468 nan 8.150 nan 0.000 0.449 55 D N -1.710 118.669 120.400 -0.034 0.000 2.369 55 D HA 0.108 4.801 4.640 0.087 0.000 0.211 55 D C 1.567 177.846 176.300 -0.035 0.000 1.077 55 D CA 0.159 54.148 54.000 -0.019 0.000 0.842 55 D CB 0.047 40.857 40.800 0.017 0.000 0.947 55 D HN 0.543 nan 8.370 nan 0.000 0.509 56 M N 0.393 119.937 119.600 -0.094 0.000 2.073 56 M HA -0.305 4.228 4.480 0.087 0.000 0.258 56 M C 2.025 178.131 176.300 -0.323 0.000 1.070 56 M CA 1.672 56.795 55.300 -0.295 0.000 1.103 56 M CB 0.208 32.521 32.600 -0.478 0.000 1.321 56 M HN -0.192 nan 8.290 nan 0.000 0.405 57 Q N 0.157 119.822 119.800 -0.225 0.000 2.061 57 Q HA -0.104 4.288 4.340 0.087 0.000 0.204 57 Q C 1.959 177.891 176.000 -0.113 0.000 0.984 57 Q CA 2.353 58.051 55.803 -0.176 0.000 0.846 57 Q CB -1.103 27.562 28.738 -0.123 0.000 0.902 57 Q HN 0.709 nan 8.270 nan 0.000 0.421 58 G N -1.072 107.684 108.800 -0.073 0.000 2.421 58 G HA2 -0.125 3.888 3.960 0.087 0.000 0.217 58 G HA3 -0.125 3.888 3.960 0.087 0.000 0.217 58 G C 1.511 176.403 174.900 -0.013 0.000 1.143 58 G CA 0.723 45.801 45.100 -0.037 0.000 0.784 58 G HN 0.292 nan 8.290 nan 0.000 0.541 59 V N 0.536 120.451 119.914 0.003 0.000 2.295 59 V HA -0.184 3.989 4.120 0.087 0.000 0.246 59 V C 3.002 179.146 176.094 0.082 0.000 1.049 59 V CA 1.565 63.909 62.300 0.073 0.000 1.024 59 V CB -0.288 31.652 31.823 0.195 0.000 0.648 59 V HN 0.249 nan 8.190 nan 0.000 0.447 60 V N -0.583 119.332 119.914 0.002 0.000 2.237 60 V HA -0.288 3.885 4.120 0.087 0.000 0.245 60 V C 2.574 178.666 176.094 -0.003 0.000 1.046 60 V CA 2.734 65.031 62.300 -0.006 0.000 1.007 60 V CB -1.010 30.721 31.823 -0.154 0.000 0.638 60 V HN 0.578 nan 8.190 nan 0.000 0.445 61 T N -0.415 114.119 114.554 -0.034 0.000 2.699 61 T HA -0.233 4.170 4.350 0.087 0.000 0.268 61 T C 1.636 176.336 174.700 -0.001 0.000 1.036 61 T CA 1.938 64.023 62.100 -0.025 0.000 1.147 61 T CB -0.404 68.444 68.868 -0.034 0.000 0.862 61 T HN 0.468 nan 8.240 nan 0.000 0.446 62 D N 0.323 120.728 120.400 0.010 0.000 2.144 62 D HA 0.029 4.721 4.640 0.087 0.000 0.200 62 D C 2.312 178.636 176.300 0.040 0.000 0.978 62 D CA 1.086 55.098 54.000 0.019 0.000 0.833 62 D CB -0.767 40.043 40.800 0.017 0.000 0.961 62 D HN 0.444 nan 8.370 nan 0.000 0.470 63 G N 1.364 110.203 108.800 0.064 0.000 2.446 63 G HA2 -0.270 3.743 3.960 0.087 0.000 0.217 63 G HA3 -0.270 3.743 3.960 0.087 0.000 0.217 63 G C 1.579 176.577 174.900 0.164 0.000 1.168 63 G CA 1.356 46.523 45.100 0.111 0.000 0.771 63 G HN 0.346 nan 8.290 nan 0.000 0.551 64 M N 0.188 119.847 119.600 0.097 0.000 2.460 64 M HA 0.310 4.843 4.480 0.087 0.000 0.263 64 M C 2.244 178.617 176.300 0.120 0.000 1.071 64 M CA 1.392 56.742 55.300 0.084 0.000 1.096 64 M CB -0.113 32.435 32.600 -0.087 0.000 1.408 64 M HN 0.157 nan 8.290 nan 0.000 0.463 65 A N -0.063 122.798 122.820 0.068 0.000 2.302 65 A HA 0.275 4.648 4.320 0.087 0.000 0.219 65 A C 1.855 179.457 177.584 0.031 0.000 1.243 65 A CA 0.169 52.231 52.037 0.042 0.000 0.856 65 A CB -0.317 18.692 19.000 0.016 0.000 0.893 65 A HN 0.454 nan 8.150 nan 0.000 0.491 66 S N -0.771 114.958 115.700 0.048 0.000 2.503 66 S HA 0.435 4.957 4.470 0.087 0.000 0.215 66 S C 1.028 175.546 174.600 -0.136 0.000 1.003 66 S CA 0.698 58.883 58.200 -0.024 0.000 0.910 66 S CB 0.053 63.247 63.200 -0.010 0.000 0.790 66 S HN 1.632 nan 8.310 nan 0.000 0.514 67 G N 1.202 109.865 108.800 -0.227 0.000 2.758 67 G HA2 -0.164 3.848 3.960 0.087 0.000 0.686 67 G HA3 -0.164 3.848 3.960 0.087 0.000 0.686 67 G C 0.076 174.380 174.900 -0.993 0.000 1.389 67 G CA -0.342 44.472 45.100 -0.477 0.000 0.845 67 G HN 0.222 nan 8.290 nan 0.000 0.572 68 L N 1.076 121.738 121.223 -0.934 0.000 2.187 68 L HA -0.026 4.367 4.340 0.087 0.000 0.213 68 L C 2.772 179.458 176.870 -0.307 0.000 1.100 68 L CA 2.940 57.406 54.840 -0.624 0.000 0.765 68 L CB -0.677 41.268 42.059 -0.190 0.000 0.904 68 L HN 0.763 nan 8.230 nan 0.000 0.437 69 D N -0.311 119.945 120.400 -0.240 0.000 2.158 69 D HA -0.237 4.456 4.640 0.087 0.000 0.197 69 D C 0.765 176.998 176.300 -0.112 0.000 0.995 69 D CA 1.245 55.166 54.000 -0.131 0.000 0.846 69 D CB -0.311 40.426 40.800 -0.105 0.000 0.941 69 D HN 0.417 nan 8.370 nan 0.000 0.456 70 K N 0.488 120.793 120.400 -0.158 0.000 2.618 70 K HA 0.110 4.483 4.320 0.087 0.000 0.207 70 K C -0.411 176.147 176.600 -0.070 0.000 1.058 70 K CA -0.388 55.845 56.287 -0.090 0.000 1.086 70 K CB 0.816 33.271 32.500 -0.075 0.000 0.827 70 K HN -0.177 nan 8.250 nan 0.000 0.481 71 D N 0.608 120.954 120.400 -0.091 0.000 2.983 71 D HA -0.223 4.470 4.640 0.087 0.000 0.225 71 D C -0.799 175.575 176.300 0.123 0.000 1.174 71 D CA 0.872 54.891 54.000 0.032 0.000 0.831 71 D CB -1.585 39.284 40.800 0.115 0.000 1.104 71 D HN 0.402 nan 8.370 nan 0.000 0.421 72 Y N -2.854 117.463 120.300 0.028 0.000 3.389 72 Y HA -0.220 4.353 4.550 0.039 0.000 0.213 72 Y C -0.105 175.808 175.900 0.022 0.000 1.272 72 Y CA 0.396 58.497 58.100 0.000 0.000 1.444 72 Y CB -1.032 37.417 38.460 -0.018 0.000 1.445 72 Y HN 0.225 nan 8.280 nan 0.000 0.583 73 L N 0.513 121.791 121.223 0.092 0.000 2.476 73 L HA 0.333 4.726 4.340 0.087 0.000 0.269 73 L C 0.065 176.925 176.870 -0.017 0.000 0.965 73 L CA -1.307 53.548 54.840 0.025 0.000 0.845 73 L CB 1.816 43.841 42.059 -0.057 0.000 1.259 73 L HN 0.156 nan 8.230 nan 0.000 0.403 74 K N 5.246 125.639 120.400 -0.010 0.000 2.447 74 K HA 0.188 4.561 4.320 0.087 0.000 0.281 74 K C -2.204 174.372 176.600 -0.040 0.000 1.031 74 K CA -1.122 55.154 56.287 -0.017 0.000 1.019 74 K CB 0.695 33.192 32.500 -0.004 0.000 0.918 74 K HN 0.258 nan 8.250 nan 0.000 0.476 75 P HA -0.023 nan 4.420 nan 0.000 0.263 75 P C -1.230 176.060 177.300 -0.017 0.000 1.195 75 P CA 0.387 63.472 63.100 -0.025 0.000 0.762 75 P CB 0.328 32.022 31.700 -0.010 0.000 0.799 76 D N -0.209 120.183 120.400 -0.013 0.000 2.723 76 D HA -0.183 4.510 4.640 0.087 0.000 0.236 76 D C -0.116 176.184 176.300 -0.001 0.000 1.138 76 D CA 0.942 54.945 54.000 0.006 0.000 0.676 76 D CB -1.833 38.976 40.800 0.016 0.000 1.069 76 D HN 0.429 nan 8.370 nan 0.000 0.430 77 D N 0.472 120.858 120.400 -0.022 0.000 2.382 77 D HA 0.081 4.773 4.640 0.087 0.000 0.259 77 D C 1.166 177.470 176.300 0.007 0.000 1.224 77 D CA 0.465 54.459 54.000 -0.011 0.000 0.894 77 D CB 0.697 41.483 40.800 -0.024 0.000 1.127 77 D HN 0.186 nan 8.370 nan 0.000 0.487 78 S N 3.551 119.261 115.700 0.016 0.000 2.607 78 S HA -0.006 4.516 4.470 0.087 0.000 0.224 78 S C 1.455 176.074 174.600 0.031 0.000 0.969 78 S CA 0.106 58.321 58.200 0.026 0.000 0.927 78 S CB 0.163 63.378 63.200 0.024 0.000 0.772 78 S HN 0.463 nan 8.310 nan 0.000 0.533 79 R N 0.576 121.094 120.500 0.030 0.000 2.246 79 R HA 0.224 4.616 4.340 0.087 0.000 0.199 79 R C -0.259 176.072 176.300 0.051 0.000 0.984 79 R CA 0.193 56.319 56.100 0.043 0.000 1.015 79 R CB 0.029 30.355 30.300 0.044 0.000 0.930 79 R HN 0.290 nan 8.270 nan 0.000 0.475 80 V N 2.952 122.886 119.914 0.033 0.000 2.427 80 V HA 0.009 4.182 4.120 0.087 0.000 0.268 80 V C 1.236 177.342 176.094 0.019 0.000 1.046 80 V CA -0.019 62.292 62.300 0.017 0.000 0.970 80 V CB 1.056 32.870 31.823 -0.015 0.000 1.001 80 V HN 0.233 nan 8.190 nan 0.000 0.476 81 I N 3.060 123.616 120.570 -0.023 0.000 3.030 81 I HA 0.611 4.834 4.170 0.087 0.000 0.270 81 I C 0.770 176.823 176.117 -0.107 0.000 1.211 81 I CA 1.111 62.376 61.300 -0.059 0.000 1.479 81 I CB 0.113 38.047 38.000 -0.110 0.000 1.105 81 I HN 0.600 nan 8.210 nan 0.000 0.447 82 A N -0.076 122.684 122.820 -0.100 0.000 2.597 82 A HA 0.739 5.112 4.320 0.087 0.000 0.292 82 A C -1.430 176.245 177.584 0.151 0.000 1.057 82 A CA -0.162 51.865 52.037 -0.017 0.000 0.674 82 A CB 0.391 19.236 19.000 -0.257 0.000 1.278 82 A HN 0.743 nan 8.150 nan 0.000 0.416 83 H N -1.633 117.498 119.070 0.103 0.000 3.068 83 H HA 0.746 5.398 4.556 0.160 0.000 0.342 83 H C -0.403 175.035 175.328 0.183 0.000 1.284 83 H CA -0.157 55.972 56.048 0.136 0.000 1.181 83 H CB 0.922 30.712 29.762 0.048 0.000 1.898 83 H HN 0.992 nan 8.280 nan 0.000 0.540 84 T N -0.429 114.257 114.554 0.221 0.000 2.912 84 T HA 0.484 4.886 4.350 0.087 0.000 0.280 84 T C 0.150 174.970 174.700 0.201 0.000 0.989 84 T CA -1.167 61.006 62.100 0.121 0.000 0.995 84 T CB 1.382 70.354 68.868 0.172 0.000 1.077 84 T HN 0.658 nan 8.240 nan 0.000 0.531 85 K N -0.053 120.434 120.400 0.144 0.000 2.149 85 K HA 0.454 4.826 4.320 0.087 0.000 0.245 85 K C -0.210 176.521 176.600 0.218 0.000 1.024 85 K CA -0.760 55.642 56.287 0.192 0.000 0.899 85 K CB 0.212 32.789 32.500 0.128 0.000 1.038 85 K HN 0.520 nan 8.250 nan 0.000 0.496 86 L N 3.170 124.525 121.223 0.219 0.000 2.319 86 L HA 0.339 4.731 4.340 0.087 0.000 0.280 86 L C -0.508 176.481 176.870 0.197 0.000 1.099 86 L CA 0.180 55.165 54.840 0.242 0.000 0.828 86 L CB 0.137 42.362 42.059 0.275 0.000 1.150 86 L HN 0.510 nan 8.230 nan 0.000 0.442 87 I N 1.570 122.271 120.570 0.218 0.000 2.957 87 I HA 0.926 5.149 4.170 0.087 0.000 0.310 87 I C 0.064 176.287 176.117 0.178 0.000 1.063 87 I CA -0.747 60.660 61.300 0.177 0.000 1.033 87 I CB 1.901 40.014 38.000 0.189 0.000 1.230 87 I HN 0.640 nan 8.210 nan 0.000 0.447 88 G N 1.238 110.064 108.800 0.044 0.000 2.820 88 G HA2 0.519 4.531 3.960 0.087 0.000 0.291 88 G HA3 0.519 4.531 3.960 0.087 0.000 0.291 88 G C -0.576 174.026 174.900 -0.496 0.000 1.323 88 G CA -0.604 44.394 45.100 -0.170 0.000 1.055 88 G HN 0.916 nan 8.290 nan 0.000 0.520 89 S N -1.357 113.829 115.700 -0.857 0.000 2.563 89 S HA 0.383 4.905 4.470 0.087 0.000 0.284 89 S C 1.476 175.928 174.600 -0.247 0.000 1.331 89 S CA 0.715 58.500 58.200 -0.691 0.000 1.047 89 S CB 0.874 63.816 63.200 -0.429 0.000 0.859 89 S HN 2.477 nan 8.310 nan 0.000 0.514 90 G N 1.159 109.891 108.800 -0.113 0.000 2.184 90 G HA2 -0.234 3.779 3.960 0.087 0.000 0.264 90 G HA3 -0.234 3.779 3.960 0.087 0.000 0.264 90 G C -0.139 174.753 174.900 -0.013 0.000 0.975 90 G CA 0.489 45.564 45.100 -0.040 0.000 0.642 90 G HN 0.833 nan 8.290 nan 0.000 0.536 91 E N 0.052 120.250 120.200 -0.004 0.000 2.254 91 E HA 0.677 5.079 4.350 0.087 0.000 0.258 91 E C 0.132 176.775 176.600 0.072 0.000 1.033 91 E CA -0.685 55.733 56.400 0.031 0.000 0.893 91 E CB 1.409 31.130 29.700 0.034 0.000 1.204 91 E HN 0.440 nan 8.360 nan 0.000 0.425 92 K N 1.018 121.454 120.400 0.061 0.000 2.551 92 K HA 0.533 4.906 4.320 0.087 0.000 0.269 92 K C -2.009 174.617 176.600 0.043 0.000 0.949 92 K CA -0.673 55.648 56.287 0.056 0.000 0.849 92 K CB 2.430 34.947 32.500 0.027 0.000 1.411 92 K HN 0.469 nan 8.250 nan 0.000 0.432 93 D N 0.168 120.588 120.400 0.033 0.000 2.706 93 D HA 0.378 5.070 4.640 0.087 0.000 0.225 93 D C -1.659 174.623 176.300 -0.030 0.000 1.241 93 D CA -0.122 53.886 54.000 0.013 0.000 0.784 93 D CB 2.547 43.374 40.800 0.045 0.000 1.521 93 D HN 0.530 nan 8.370 nan 0.000 0.461 94 S N 0.509 116.176 115.700 -0.056 0.000 2.607 94 S HA 0.830 5.353 4.470 0.087 0.000 0.303 94 S C -1.370 173.176 174.600 -0.089 0.000 1.086 94 S CA -0.716 57.420 58.200 -0.106 0.000 0.995 94 S CB 1.917 65.045 63.200 -0.121 0.000 1.084 94 S HN 0.419 nan 8.310 nan 0.000 0.507 95 V N 1.979 121.829 119.914 -0.108 0.000 2.808 95 V HA 0.661 4.833 4.120 0.087 0.000 0.308 95 V C -1.058 175.023 176.094 -0.022 0.000 1.099 95 V CA -0.195 62.079 62.300 -0.044 0.000 0.920 95 V CB 2.338 34.165 31.823 0.006 0.000 1.014 95 V HN 0.930 nan 8.190 nan 0.000 0.425 96 T N 7.192 121.746 114.554 -0.001 0.000 2.855 96 T HA 0.811 5.213 4.350 0.087 0.000 0.281 96 T C -0.877 173.901 174.700 0.130 0.000 1.007 96 T CA -0.126 61.953 62.100 -0.035 0.000 1.009 96 T CB 1.139 69.944 68.868 -0.105 0.000 0.983 96 T HN 0.735 nan 8.240 nan 0.000 0.455 97 F N -0.924 119.036 119.950 0.017 0.000 2.643 97 F HA 0.697 5.286 4.527 0.103 0.000 0.314 97 F C -0.970 174.861 175.800 0.052 0.000 1.096 97 F CA -1.638 56.388 58.000 0.043 0.000 0.953 97 F CB 0.551 39.594 39.000 0.071 0.000 1.345 97 F HN 0.250 nan 8.300 nan 0.000 0.468 98 D N 1.444 121.979 120.400 0.226 0.000 2.358 98 D HA 0.270 4.963 4.640 0.087 0.000 0.258 98 D C 1.110 177.515 176.300 0.173 0.000 1.223 98 D CA 0.145 54.224 54.000 0.131 0.000 0.886 98 D CB 1.658 42.529 40.800 0.119 0.000 1.120 98 D HN 0.497 nan 8.370 nan 0.000 0.482 99 V N 2.592 122.544 119.914 0.063 0.000 2.594 99 V HA -0.252 3.920 4.120 0.087 0.000 0.253 99 V C 2.331 178.467 176.094 0.070 0.000 1.069 99 V CA 1.905 64.241 62.300 0.059 0.000 1.082 99 V CB -0.664 31.160 31.823 0.001 0.000 0.680 99 V HN 0.695 nan 8.190 nan 0.000 0.469 100 S N 0.508 116.248 115.700 0.067 0.000 2.442 100 S HA -0.221 4.301 4.470 0.087 0.000 0.236 100 S C 1.746 176.390 174.600 0.074 0.000 1.007 100 S CA 1.271 59.507 58.200 0.061 0.000 0.965 100 S CB -0.480 62.752 63.200 0.052 0.000 0.773 100 S HN 0.704 nan 8.310 nan 0.000 0.504 101 K N 0.635 121.092 120.400 0.096 0.000 2.432 101 K HA 0.226 4.598 4.320 0.087 0.000 0.196 101 K C 0.029 176.666 176.600 0.062 0.000 1.038 101 K CA 0.275 56.615 56.287 0.088 0.000 0.986 101 K CB -0.207 32.355 32.500 0.103 0.000 0.782 101 K HN 0.439 nan 8.250 nan 0.000 0.485 102 L N 1.786 123.032 121.223 0.037 0.000 2.282 102 L HA 0.287 4.680 4.340 0.087 0.000 0.288 102 L C 0.040 176.988 176.870 0.131 0.000 1.033 102 L CA -0.668 54.163 54.840 -0.015 0.000 0.807 102 L CB 1.133 43.087 42.059 -0.176 0.000 1.209 102 L HN -0.052 nan 8.230 nan 0.000 0.423 103 K N 2.481 123.048 120.400 0.279 0.000 2.174 103 K HA 0.199 4.572 4.320 0.087 0.000 0.275 103 K C -0.268 176.458 176.600 0.209 0.000 1.015 103 K CA -0.532 55.876 56.287 0.203 0.000 0.933 103 K CB 1.193 33.792 32.500 0.165 0.000 1.025 103 K HN 0.516 nan 8.250 nan 0.000 0.463 104 E N 0.835 121.110 120.200 0.124 0.000 2.392 104 E HA 0.099 4.501 4.350 0.087 0.000 0.264 104 E C 0.726 177.373 176.600 0.079 0.000 1.024 104 E CA 1.394 57.856 56.400 0.103 0.000 0.903 104 E CB 0.564 30.302 29.700 0.065 0.000 0.963 104 E HN 0.801 nan 8.360 nan 0.000 0.432 105 G N 3.378 112.220 108.800 0.070 0.000 2.320 105 G HA2 -0.372 3.641 3.960 0.087 0.000 0.242 105 G HA3 -0.372 3.641 3.960 0.087 0.000 0.242 105 G C 0.319 175.208 174.900 -0.019 0.000 1.033 105 G CA 0.477 45.593 45.100 0.026 0.000 0.620 105 G HN 0.596 nan 8.290 nan 0.000 0.517 106 E N 1.677 121.852 120.200 -0.042 0.000 2.354 106 E HA 0.524 4.927 4.350 0.087 0.000 0.269 106 E C 0.784 177.150 176.600 -0.391 0.000 1.036 106 E CA -0.109 56.160 56.400 -0.218 0.000 0.876 106 E CB 0.231 29.770 29.700 -0.268 0.000 1.009 106 E HN 0.665 nan 8.360 nan 0.000 0.416 107 Q N 2.267 121.828 119.800 -0.399 0.000 2.222 107 Q HA 0.411 4.803 4.340 0.087 0.000 0.252 107 Q C -1.216 174.468 176.000 -0.527 0.000 0.926 107 Q CA -0.708 54.908 55.803 -0.311 0.000 0.899 107 Q CB 1.199 29.863 28.738 -0.124 0.000 1.250 107 Q HN 0.461 nan 8.270 nan 0.000 0.441 108 Y N 0.645 120.960 120.300 0.025 0.000 2.524 108 Y HA 0.606 5.204 4.550 0.079 0.000 0.344 108 Y C -0.202 175.719 175.900 0.034 0.000 1.012 108 Y CA -1.237 56.881 58.100 0.030 0.000 1.068 108 Y CB 2.070 40.551 38.460 0.035 0.000 1.249 108 Y HN 0.466 nan 8.280 nan 0.000 0.468 109 M N 3.483 123.201 119.600 0.198 0.000 2.464 109 M HA 0.411 4.943 4.480 0.087 0.000 0.308 109 M C -1.230 175.138 176.300 0.113 0.000 1.127 109 M CA -0.763 54.606 55.300 0.115 0.000 0.913 109 M CB 2.012 34.664 32.600 0.086 0.000 1.689 109 M HN 0.675 nan 8.290 nan 0.000 0.445 110 F N 1.605 121.507 119.950 -0.081 0.000 2.458 110 F HA 0.963 5.535 4.527 0.076 0.000 0.330 110 F C -1.000 174.696 175.800 -0.173 0.000 1.082 110 F CA -1.169 56.481 58.000 -0.584 0.000 0.995 110 F CB 1.017 39.349 39.000 -1.113 0.000 1.170 110 F HN 0.508 nan 8.300 nan 0.000 0.478 111 F N 0.299 120.190 119.950 -0.098 0.000 2.744 111 F HA 0.496 5.017 4.527 -0.010 0.000 0.311 111 F C -1.256 174.664 175.800 0.200 0.000 1.144 111 F CA -1.943 56.122 58.000 0.109 0.000 0.938 111 F CB 0.043 39.037 39.000 -0.010 0.000 1.292 111 F HN 0.888 nan 8.300 nan 0.000 0.444 112 C N 1.786 121.362 119.300 0.460 0.000 2.536 112 C HA 0.612 5.124 4.460 0.087 0.000 0.396 112 C C 1.492 176.730 174.990 0.414 0.000 1.279 112 C CA 0.760 60.016 59.018 0.396 0.000 2.148 112 C CB 0.560 28.514 27.740 0.356 0.000 2.584 112 C HN 1.055 nan 8.230 nan 0.000 0.579 113 T N 2.232 116.991 114.554 0.342 0.000 3.092 113 T HA 0.185 4.588 4.350 0.087 0.000 0.258 113 T C 0.198 174.969 174.700 0.119 0.000 1.031 113 T CA -0.249 62.017 62.100 0.276 0.000 0.925 113 T CB -0.372 68.660 68.868 0.273 0.000 1.036 113 T HN 0.632 nan 8.240 nan 0.000 0.544 114 F N 3.688 123.571 119.950 -0.112 0.000 2.602 114 F HA 0.284 4.860 4.527 0.080 0.000 0.367 114 F C -2.166 173.301 175.800 -0.554 0.000 1.126 114 F CA -2.075 55.598 58.000 -0.545 0.000 1.321 114 F CB 0.458 39.000 39.000 -0.764 0.000 1.094 114 F HN -0.039 nan 8.300 nan 0.000 0.594 115 P HA 0.063 nan 4.420 nan 0.000 0.256 115 P C 0.188 177.426 177.300 -0.104 0.000 1.173 115 P CA 1.543 64.323 63.100 -0.534 0.000 0.768 115 P CB 0.065 31.348 31.700 -0.694 0.000 0.758 116 G N 2.418 111.220 108.800 0.003 0.000 2.160 116 G HA2 -0.306 3.707 3.960 0.087 0.000 0.251 116 G HA3 -0.306 3.707 3.960 0.087 0.000 0.251 116 G C 0.819 175.863 174.900 0.241 0.000 1.008 116 G CA 0.095 45.256 45.100 0.103 0.000 0.724 116 G HN 0.711 nan 8.290 nan 0.000 0.514 117 H N -0.306 118.799 119.070 0.059 0.000 2.553 117 H HA 0.035 4.647 4.556 0.094 0.000 0.276 117 H C 2.801 178.138 175.328 0.015 0.000 0.979 117 H CA 0.850 56.938 56.048 0.066 0.000 1.268 117 H CB 0.326 30.181 29.762 0.156 0.000 1.450 117 H HN 0.616 nan 8.280 nan 0.000 0.527 118 S N 1.028 116.819 115.700 0.152 0.000 2.419 118 S HA -0.102 4.420 4.470 0.087 0.000 0.233 118 S C 2.270 176.864 174.600 -0.010 0.000 1.016 118 S CA 0.695 58.946 58.200 0.086 0.000 0.974 118 S CB -0.183 63.007 63.200 -0.017 0.000 0.786 118 S HN 0.385 nan 8.310 nan 0.000 0.492 119 A N 1.285 124.087 122.820 -0.030 0.000 1.972 119 A HA 0.147 4.519 4.320 0.087 0.000 0.219 119 A C 2.247 179.796 177.584 -0.058 0.000 1.169 119 A CA 1.183 53.187 52.037 -0.054 0.000 0.635 119 A CB -0.423 18.548 19.000 -0.048 0.000 0.810 119 A HN 0.513 nan 8.150 nan 0.000 0.446 120 L N -1.659 119.521 121.223 -0.072 0.000 2.362 120 L HA 0.272 4.664 4.340 0.087 0.000 0.204 120 L C 0.250 177.040 176.870 -0.133 0.000 1.060 120 L CA 0.789 55.568 54.840 -0.102 0.000 0.827 120 L CB -0.647 41.330 42.059 -0.136 0.000 1.027 120 L HN 0.275 nan 8.230 nan 0.000 0.474 121 L N 1.674 122.781 121.223 -0.193 0.000 2.422 121 L HA 0.168 4.561 4.340 0.087 0.000 0.256 121 L C -0.025 176.891 176.870 0.078 0.000 1.202 121 L CA 0.258 54.884 54.840 -0.356 0.000 1.119 121 L CB -0.247 41.326 42.059 -0.809 0.000 1.383 121 L HN 0.179 nan 8.230 nan 0.000 0.411 122 K N -0.083 120.401 120.400 0.140 0.000 2.533 122 K HA 0.995 5.368 4.320 0.087 0.000 0.284 122 K C -0.446 175.925 176.600 -0.381 0.000 1.025 122 K CA -1.046 55.223 56.287 -0.030 0.000 0.900 122 K CB 1.894 34.361 32.500 -0.055 0.000 1.519 122 K HN 0.116 nan 8.250 nan 0.000 0.432 123 G N -0.256 107.925 108.800 -1.032 0.000 2.489 123 G HA2 0.471 4.483 3.960 0.087 0.000 0.305 123 G HA3 0.471 4.483 3.960 0.087 0.000 0.305 123 G C -1.570 172.912 174.900 -0.696 0.000 1.311 123 G CA -0.762 43.773 45.100 -0.940 0.000 0.813 123 G HN 0.534 nan 8.290 nan 0.000 0.480 124 T N 0.292 114.753 114.554 -0.155 0.000 2.859 124 T HA 0.640 5.042 4.350 0.087 0.000 0.281 124 T C -0.646 174.261 174.700 0.346 0.000 1.005 124 T CA -0.216 61.934 62.100 0.085 0.000 1.025 124 T CB 1.683 70.605 68.868 0.089 0.000 0.977 124 T HN 0.559 nan 8.240 nan 0.000 0.458 125 L N 2.622 124.040 121.223 0.325 0.000 2.362 125 L HA 0.724 5.116 4.340 0.087 0.000 0.275 125 L C -0.830 176.178 176.870 0.230 0.000 0.998 125 L CA -0.074 54.947 54.840 0.302 0.000 0.820 125 L CB 1.731 43.975 42.059 0.309 0.000 1.270 125 L HN 0.693 nan 8.230 nan 0.000 0.415 126 T N 4.808 119.443 114.554 0.134 0.000 2.933 126 T HA 0.338 4.740 4.350 0.087 0.000 0.305 126 T C -1.099 173.627 174.700 0.043 0.000 1.092 126 T CA -0.573 61.606 62.100 0.131 0.000 1.008 126 T CB 1.848 70.783 68.868 0.112 0.000 1.102 126 T HN 0.419 nan 8.240 nan 0.000 0.469 127 L N 3.720 124.982 121.223 0.066 0.000 2.315 127 L HA 0.436 4.829 4.340 0.087 0.000 0.283 127 L C 0.207 177.094 176.870 0.028 0.000 1.089 127 L CA 0.193 55.048 54.840 0.024 0.000 0.833 127 L CB 0.460 42.555 42.059 0.059 0.000 1.170 127 L HN 0.667 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.403 120.400 0.005 0.000 2.780 128 K HA 0.000 4.372 4.320 0.087 0.000 0.191 128 K CA 0.000 56.295 56.287 0.014 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543