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 2b6e_1_E DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.623 176.870 -0.411 0.000 1.165 2 L CA 0.000 54.520 54.840 -0.533 0.000 0.813 2 L CB 0.000 41.549 42.059 -0.850 0.000 0.961 3 W N 2.398 123.774 121.300 0.127 0.000 2.170 3 W HA 0.325 4.985 4.660 0.000 0.000 0.342 3 W C 1.195 177.772 176.519 0.097 0.000 1.294 3 W CA -0.018 57.408 57.345 0.136 0.000 1.246 3 W CB 0.271 29.866 29.460 0.226 0.000 1.156 3 W HN -0.076 nan 8.180 nan 0.000 0.572 4 K N 0.980 121.571 120.400 0.319 0.000 2.412 4 K HA 0.133 4.453 4.320 0.001 0.000 0.202 4 K C 0.227 176.929 176.600 0.171 0.000 1.102 4 K CA 0.118 56.516 56.287 0.186 0.000 1.027 4 K CB 0.496 33.073 32.500 0.129 0.000 0.931 4 K HN 0.326 nan 8.250 nan 0.000 0.557 5 K N 0.968 121.502 120.400 0.223 0.000 2.156 5 K HA 0.210 4.530 4.320 0.001 0.000 0.250 5 K C -0.423 176.306 176.600 0.215 0.000 0.955 5 K CA -0.386 56.003 56.287 0.170 0.000 0.855 5 K CB 2.026 34.602 32.500 0.126 0.000 1.101 5 K HN -0.216 nan 8.250 nan 0.000 0.434 6 T N 1.946 116.568 114.554 0.113 0.000 2.875 6 T HA 0.637 4.988 4.350 0.001 0.000 0.284 6 T C -1.041 173.684 174.700 0.041 0.000 0.995 6 T CA -0.509 61.588 62.100 -0.005 0.000 1.060 6 T CB 0.085 68.931 68.868 -0.037 0.000 0.967 6 T HN 0.457 nan 8.240 nan 0.000 0.476 7 F N 0.398 120.231 119.950 -0.195 0.000 2.773 7 F HA 0.729 5.256 4.527 0.000 0.000 0.314 7 F C -0.783 174.881 175.800 -0.227 0.000 1.160 7 F CA -1.077 56.785 58.000 -0.230 0.000 0.920 7 F CB 1.105 39.904 39.000 -0.335 0.000 1.323 7 F HN 0.615 nan 8.300 nan 0.000 0.457 8 T N -0.855 113.721 114.554 0.036 0.000 2.900 8 T HA 0.495 4.845 4.350 0.001 0.000 0.295 8 T C 0.255 175.022 174.700 0.113 0.000 1.044 8 T CA -0.888 61.220 62.100 0.014 0.000 0.995 8 T CB 1.759 70.626 68.868 -0.002 0.000 1.072 8 T HN 0.884 nan 8.240 nan 0.000 0.473 9 L N 0.754 122.053 121.223 0.128 0.000 2.131 9 L HA -0.054 4.286 4.340 0.001 0.000 0.210 9 L C 2.879 179.775 176.870 0.044 0.000 1.092 9 L CA 1.421 56.321 54.840 0.100 0.000 0.759 9 L CB -0.468 41.673 42.059 0.136 0.000 0.903 9 L HN 0.820 nan 8.230 nan 0.000 0.435 10 E N 0.176 120.399 120.200 0.038 0.000 2.077 10 E HA -0.200 4.151 4.350 0.001 0.000 0.193 10 E C 1.874 178.477 176.600 0.005 0.000 0.989 10 E CA 1.246 57.657 56.400 0.018 0.000 0.800 10 E CB -0.101 29.608 29.700 0.015 0.000 0.746 10 E HN 0.603 nan 8.360 nan 0.000 0.452 11 N N 0.395 119.100 118.700 0.008 0.000 2.142 11 N HA -0.125 4.615 4.740 0.001 0.000 0.186 11 N C 2.002 177.496 175.510 -0.027 0.000 1.023 11 N CA 0.627 53.674 53.050 -0.005 0.000 0.852 11 N CB -0.015 38.475 38.487 0.006 0.000 0.998 11 N HN 0.064 nan 8.380 nan 0.000 0.424 12 L N 1.050 122.249 121.223 -0.041 0.000 2.046 12 L HA -0.143 4.198 4.340 0.001 0.000 0.208 12 L C 1.941 178.768 176.870 -0.072 0.000 1.077 12 L CA 0.857 55.639 54.840 -0.096 0.000 0.747 12 L CB -0.463 41.495 42.059 -0.169 0.000 0.896 12 L HN 0.252 nan 8.230 nan 0.000 0.432 13 N N -0.158 118.516 118.700 -0.043 0.000 2.188 13 N HA -0.221 4.519 4.740 0.001 0.000 0.184 13 N C 1.852 177.346 175.510 -0.027 0.000 1.018 13 N CA 1.097 54.129 53.050 -0.031 0.000 0.858 13 N CB -0.127 38.352 38.487 -0.013 0.000 0.989 13 N HN 0.457 nan 8.380 nan 0.000 0.426 14 Q N 0.703 120.489 119.800 -0.023 0.000 2.050 14 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 14 Q C 2.108 178.092 176.000 -0.027 0.000 0.980 14 Q CA 1.110 56.901 55.803 -0.020 0.000 0.840 14 Q CB -0.135 28.593 28.738 -0.016 0.000 0.898 14 Q HN 0.208 nan 8.270 nan 0.000 0.424 15 L N 0.378 121.579 121.223 -0.038 0.000 2.127 15 L HA -0.151 4.190 4.340 0.001 0.000 0.211 15 L C 1.945 178.788 176.870 -0.046 0.000 1.089 15 L CA 1.644 56.457 54.840 -0.045 0.000 0.757 15 L CB -0.490 41.531 42.059 -0.063 0.000 0.899 15 L HN 0.377 nan 8.230 nan 0.000 0.434 16 C N -0.208 119.063 119.300 -0.047 0.000 2.576 16 C HA 0.179 4.640 4.460 0.001 0.000 0.267 16 C C 1.640 176.614 174.990 -0.027 0.000 1.364 16 C CA 0.036 59.028 59.018 -0.043 0.000 1.723 16 C CB -2.016 25.694 27.740 -0.049 0.000 1.778 16 C HN 0.692 nan 8.230 nan 0.000 0.572 17 S N 1.417 117.103 115.700 -0.022 0.000 2.576 17 S HA 0.094 4.564 4.470 0.001 0.000 0.272 17 S C 0.312 174.905 174.600 -0.012 0.000 1.352 17 S CA 0.054 58.247 58.200 -0.012 0.000 1.021 17 S CB -0.108 63.085 63.200 -0.011 0.000 0.887 17 S HN 0.573 nan 8.310 nan 0.000 0.542 18 N N 0.020 118.718 118.700 -0.004 0.000 2.688 18 N HA -0.215 4.525 4.740 0.001 0.000 0.258 18 N C -0.367 175.129 175.510 -0.023 0.000 1.016 18 N CA 1.042 54.085 53.050 -0.010 0.000 0.747 18 N CB -1.403 37.075 38.487 -0.016 0.000 0.895 18 N HN 1.147 nan 8.380 nan 0.000 0.543 19 S N -1.967 113.724 115.700 -0.015 0.000 2.727 19 S HA 0.805 5.275 4.470 0.001 0.000 0.278 19 S C 1.048 175.647 174.600 -0.002 0.000 1.186 19 S CA -0.363 57.821 58.200 -0.027 0.000 0.836 19 S CB 0.738 63.922 63.200 -0.026 0.000 1.186 19 S HN 0.447 nan 8.310 nan 0.000 0.499 20 A N 0.565 123.380 122.820 -0.009 0.000 1.972 20 A HA 0.106 4.427 4.320 0.001 0.000 0.219 20 A C 2.010 179.623 177.584 0.049 0.000 1.169 20 A CA 1.894 53.950 52.037 0.031 0.000 0.635 20 A CB -1.347 17.653 19.000 0.000 0.000 0.810 20 A HN 0.908 nan 8.150 nan 0.000 0.446 21 V N 0.959 120.880 119.914 0.012 0.000 2.237 21 V HA -0.274 3.847 4.120 0.001 0.000 0.245 21 V C 3.002 179.101 176.094 0.008 0.000 1.046 21 V CA 2.522 64.821 62.300 -0.002 0.000 1.007 21 V CB -1.175 30.634 31.823 -0.023 0.000 0.638 21 V HN 0.792 nan 8.190 nan 0.000 0.445 22 S N -0.470 115.242 115.700 0.019 0.000 2.402 22 S HA -0.282 4.189 4.470 0.001 0.000 0.229 22 S C 1.934 176.562 174.600 0.047 0.000 1.021 22 S CA 1.689 59.901 58.200 0.022 0.000 0.974 22 S CB -0.731 62.481 63.200 0.021 0.000 0.800 22 S HN 0.735 nan 8.310 nan 0.000 0.484 23 H N 1.641 120.687 119.070 -0.039 0.000 2.421 23 H HA 0.187 4.744 4.556 0.001 0.000 0.298 23 H C 1.420 176.713 175.328 -0.059 0.000 1.087 23 H CA 1.516 57.538 56.048 -0.043 0.000 1.330 23 H CB -0.351 29.386 29.762 -0.042 0.000 1.388 23 H HN 0.396 nan 8.280 nan 0.000 0.526 24 L N -0.882 120.304 121.223 -0.063 0.000 2.611 24 L HA 0.206 4.546 4.340 0.001 0.000 0.229 24 L C 1.472 178.276 176.870 -0.110 0.000 1.137 24 L CA 0.422 55.185 54.840 -0.128 0.000 0.901 24 L CB 0.142 42.158 42.059 -0.071 0.000 1.098 24 L HN 0.556 nan 8.230 nan 0.000 0.456 25 G N 0.899 109.647 108.800 -0.087 0.000 2.153 25 G HA2 -0.295 3.665 3.960 0.001 0.000 0.252 25 G HA3 -0.295 3.665 3.960 0.001 0.000 0.252 25 G C 0.297 175.174 174.900 -0.038 0.000 0.994 25 G CA -0.096 44.966 45.100 -0.063 0.000 0.698 25 G HN 0.330 nan 8.290 nan 0.000 0.521 26 I N 0.462 121.013 120.570 -0.031 0.000 2.588 26 I HA 0.370 4.541 4.170 0.001 0.000 0.283 26 I C 0.606 176.714 176.117 -0.015 0.000 1.119 26 I CA 0.175 61.462 61.300 -0.021 0.000 1.419 26 I CB 1.224 39.211 38.000 -0.022 0.000 1.394 26 I HN 0.225 nan 8.210 nan 0.000 0.562 27 E N 6.409 126.605 120.200 -0.007 0.000 2.263 27 E HA 0.307 4.657 4.350 0.001 0.000 0.268 27 E C -1.129 175.474 176.600 0.005 0.000 0.884 27 E CA -0.876 55.523 56.400 -0.001 0.000 0.766 27 E CB 1.542 31.247 29.700 0.008 0.000 1.196 27 E HN 0.348 nan 8.360 nan 0.000 0.416 28 I N 4.501 125.067 120.570 -0.006 0.000 2.494 28 I HA -0.034 4.136 4.170 0.001 0.000 0.289 28 I C 1.450 177.591 176.117 0.041 0.000 1.106 28 I CA 0.518 61.815 61.300 -0.005 0.000 1.369 28 I CB -0.058 37.909 38.000 -0.055 0.000 1.410 28 I HN 0.531 nan 8.210 nan 0.000 0.523 29 S N 4.362 120.108 115.700 0.076 0.000 2.483 29 S HA 0.527 4.998 4.470 0.001 0.000 0.221 29 S C 0.698 175.388 174.600 0.149 0.000 1.030 29 S CA 0.290 58.551 58.200 0.102 0.000 0.925 29 S CB 0.587 63.844 63.200 0.095 0.000 0.795 29 S HN 0.794 nan 8.310 nan 0.000 0.511 30 A N 0.535 123.481 122.820 0.209 0.000 2.567 30 A HA 0.653 4.973 4.320 0.001 0.000 0.291 30 A C -1.578 176.150 177.584 0.240 0.000 1.048 30 A CA -0.924 51.252 52.037 0.232 0.000 0.661 30 A CB 0.367 19.542 19.000 0.291 0.000 1.288 30 A HN 1.041 nan 8.150 nan 0.000 0.424 31 F N -1.209 118.595 119.950 -0.243 0.000 2.654 31 F HA 0.888 5.416 4.527 0.001 0.000 0.308 31 F C 0.073 175.226 175.800 -1.078 0.000 1.108 31 F CA -0.154 57.456 58.000 -0.650 0.000 0.957 31 F CB 0.989 39.805 39.000 -0.307 0.000 1.309 31 F HN 1.188 nan 8.300 nan 0.000 0.446 32 G N 0.804 108.680 108.800 -1.540 0.000 3.175 32 G HA2 0.412 4.373 3.960 0.001 0.000 0.255 32 G HA3 0.412 4.373 3.960 0.001 0.000 0.255 32 G C -0.348 174.457 174.900 -0.160 0.000 1.352 32 G CA -0.682 43.730 45.100 -1.146 0.000 1.037 32 G HN 0.777 nan 8.290 nan 0.000 0.556 33 E N -0.264 119.915 120.200 -0.035 0.000 2.110 33 E HA -0.067 4.284 4.350 0.001 0.000 0.193 33 E C 0.417 176.990 176.600 -0.044 0.000 0.988 33 E CA 1.551 58.002 56.400 0.085 0.000 0.804 33 E CB 0.172 29.908 29.700 0.059 0.000 0.745 33 E HN 0.542 nan 8.360 nan 0.000 0.458 34 D N -1.284 119.129 120.400 0.022 0.000 2.692 34 D HA 0.030 4.670 4.640 0.001 0.000 0.290 34 D C -0.441 176.044 176.300 0.308 0.000 1.455 34 D CA -0.529 53.462 54.000 -0.016 0.000 0.796 34 D CB -0.661 40.145 40.800 0.009 0.000 1.131 34 D HN 0.243 nan 8.370 nan 0.000 0.467 35 W N -0.193 121.370 121.300 0.439 0.000 3.137 35 W HA 0.720 5.380 4.660 0.001 0.000 0.324 35 W C -2.183 174.713 176.519 0.627 0.000 1.253 35 W CA -1.399 56.235 57.345 0.481 0.000 1.183 35 W CB 0.609 30.242 29.460 0.287 0.000 1.424 35 W HN -0.133 nan 8.180 nan 0.000 0.566 36 I N 1.306 122.330 120.570 0.757 0.000 2.752 36 I HA 0.399 4.569 4.170 0.001 0.000 0.295 36 I C -1.056 175.338 176.117 0.461 0.000 1.219 36 I CA -0.417 61.145 61.300 0.436 0.000 1.030 36 I CB 2.625 40.656 38.000 0.051 0.000 1.259 36 I HN 0.579 nan 8.210 nan 0.000 0.423 37 E N 5.054 125.504 120.200 0.416 0.000 2.299 37 E HA 0.833 5.183 4.350 0.001 0.000 0.265 37 E C -1.354 175.338 176.600 0.154 0.000 0.911 37 E CA -1.145 55.432 56.400 0.295 0.000 0.789 37 E CB 2.327 32.235 29.700 0.346 0.000 1.246 37 E HN 0.625 nan 8.360 nan 0.000 0.427 38 A N 0.950 123.831 122.820 0.101 0.000 2.486 38 A HA 0.668 4.988 4.320 0.001 0.000 0.300 38 A C -0.401 177.212 177.584 0.049 0.000 1.048 38 A CA -0.669 51.400 52.037 0.053 0.000 0.696 38 A CB 1.517 20.526 19.000 0.015 0.000 1.278 38 A HN 0.588 nan 8.150 nan 0.000 0.405 42 V N 1.782 121.685 119.914 -0.018 0.000 2.239 42 V HA 0.448 4.569 4.120 0.001 0.000 0.267 42 V C -0.138 175.949 176.094 -0.011 0.000 1.056 42 V CA 0.071 62.363 62.300 -0.013 0.000 0.830 42 V CB 0.203 32.027 31.823 0.001 0.000 1.090 42 V HN 0.867 nan 8.190 nan 0.000 0.459 43 D N 0.233 120.613 120.400 -0.035 0.000 2.867 43 D HA 0.211 4.852 4.640 0.001 0.000 0.308 43 D C 1.303 177.580 176.300 -0.038 0.000 1.202 43 D CA -0.492 53.502 54.000 -0.010 0.000 1.035 43 D CB 0.324 41.128 40.800 0.006 0.000 1.427 43 D HN 0.251 nan 8.370 nan 0.000 0.570 44 H N -0.128 118.925 119.070 -0.028 0.000 2.489 44 H HA -0.017 4.539 4.556 0.000 0.000 0.295 44 H C 1.011 176.310 175.328 -0.048 0.000 1.082 44 H CA 1.194 57.222 56.048 -0.034 0.000 1.295 44 H CB -0.064 29.678 29.762 -0.033 0.000 1.380 44 H HN 0.300 nan 8.280 nan 0.000 0.548 45 R N 0.853 120.948 120.500 -0.676 0.000 2.193 45 R HA 0.031 4.371 4.340 0.001 0.000 0.213 45 R C 0.942 177.093 176.300 -0.248 0.000 1.055 45 R CA 1.177 56.973 56.100 -0.505 0.000 0.995 45 R CB 0.259 30.237 30.300 -0.537 0.000 0.893 45 R HN 0.543 nan 8.270 nan 0.000 0.459 49 P HA 0.031 nan 4.420 nan 0.000 0.244 49 P C -0.048 176.922 177.300 -0.549 0.000 1.211 49 P CA 0.950 63.767 63.100 -0.472 0.000 0.760 49 P CB 0.038 31.367 31.700 -0.619 0.000 0.961 50 F N -0.179 119.761 119.950 -0.016 0.000 2.772 50 F HA 0.461 4.989 4.527 0.000 0.000 0.302 50 F C 1.613 177.404 175.800 -0.016 0.000 1.136 50 F CA -0.497 57.492 58.000 -0.019 0.000 1.322 50 F CB -0.239 38.742 39.000 -0.031 0.000 0.967 50 F HN 0.023 nan 8.300 nan 0.000 0.513 51 G N 0.776 109.637 108.800 0.102 0.000 2.147 51 G HA2 -0.125 3.835 3.960 0.001 0.000 0.244 51 G HA3 -0.125 3.835 3.960 0.001 0.000 0.244 51 G C -0.151 174.780 174.900 0.053 0.000 1.005 51 G CA 0.252 45.394 45.100 0.070 0.000 0.713 51 G HN 0.685 nan 8.290 nan 0.000 0.515 52 V N -3.480 116.461 119.914 0.045 0.000 3.159 52 V HA 0.872 4.992 4.120 0.001 0.000 0.308 52 V C 0.436 176.537 176.094 0.011 0.000 1.190 52 V CA -1.329 60.986 62.300 0.025 0.000 1.037 52 V CB 1.793 33.628 31.823 0.021 0.000 1.060 52 V HN 1.152 nan 8.190 nan 0.000 0.437 53 L N 2.562 123.789 121.223 0.006 0.000 2.525 53 L HA 0.257 4.597 4.340 0.001 0.000 0.278 53 L C 0.376 177.250 176.870 0.007 0.000 1.218 53 L CA 0.722 55.569 54.840 0.013 0.000 0.878 53 L CB -0.283 41.781 42.059 0.010 0.000 1.127 53 L HN 1.010 nan 8.230 nan 0.000 0.492 54 H N 4.197 123.229 119.070 -0.063 0.000 2.955 54 H HA 0.131 4.687 4.556 0.000 0.000 0.290 54 H C 1.108 176.363 175.328 -0.122 0.000 1.047 54 H CA 0.660 56.659 56.048 -0.081 0.000 1.484 54 H CB 1.231 30.956 29.762 -0.062 0.000 1.501 54 H HN 0.874 nan 8.280 nan 0.000 0.521 55 G N 3.555 112.265 108.800 -0.150 0.000 2.450 55 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 55 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 55 G C 1.656 176.623 174.900 0.112 0.000 1.130 55 G CA 0.556 45.423 45.100 -0.388 0.000 0.760 55 G HN 0.696 nan 8.290 nan 0.000 0.557 56 G N 0.290 109.352 108.800 0.436 0.000 2.408 56 G HA2 -0.094 3.867 3.960 0.001 0.000 0.217 56 G HA3 -0.094 3.867 3.960 0.001 0.000 0.217 56 G C 1.702 176.662 174.900 0.100 0.000 1.150 56 G CA 1.069 46.349 45.100 0.299 0.000 0.776 56 G HN 0.318 nan 8.290 nan 0.000 0.542 57 V N 0.996 120.926 119.914 0.026 0.000 2.515 57 V HA -0.132 3.988 4.120 0.001 0.000 0.250 57 V C 3.026 179.137 176.094 0.027 0.000 1.058 57 V CA 1.952 64.218 62.300 -0.056 0.000 1.064 57 V CB -0.222 31.540 31.823 -0.101 0.000 0.675 57 V HN 0.329 nan 8.190 nan 0.000 0.461 58 S N 0.038 115.789 115.700 0.085 0.000 2.382 58 S HA -0.149 4.322 4.470 0.001 0.000 0.228 58 S C 2.005 176.667 174.600 0.103 0.000 1.027 58 S CA 1.426 59.684 58.200 0.096 0.000 0.991 58 S CB -0.124 63.160 63.200 0.141 0.000 0.823 58 S HN 0.419 nan 8.310 nan 0.000 0.469 59 V N 1.844 121.838 119.914 0.135 0.000 2.515 59 V HA -0.133 3.987 4.120 0.001 0.000 0.250 59 V C 2.573 178.698 176.094 0.052 0.000 1.058 59 V CA 1.478 63.839 62.300 0.102 0.000 1.064 59 V CB -1.152 30.742 31.823 0.119 0.000 0.675 59 V HN 0.523 nan 8.190 nan 0.000 0.461 60 A N 0.091 122.930 122.820 0.033 0.000 1.933 60 A HA -0.192 4.129 4.320 0.001 0.000 0.218 60 A C 2.156 179.740 177.584 -0.000 0.000 1.175 60 A CA 2.046 54.085 52.037 0.003 0.000 0.628 60 A CB -0.524 18.463 19.000 -0.021 0.000 0.814 60 A HN 0.452 nan 8.150 nan 0.000 0.444 61 L N -0.135 121.093 121.223 0.009 0.000 1.994 61 L HA -0.048 4.292 4.340 0.001 0.000 0.208 61 L C 2.662 179.536 176.870 0.007 0.000 1.071 61 L CA 2.317 57.160 54.840 0.005 0.000 0.745 61 L CB -1.030 41.039 42.059 0.017 0.000 0.892 61 L HN 0.335 nan 8.230 nan 0.000 0.431 62 A N -0.758 122.077 122.820 0.025 0.000 1.883 62 A HA -0.306 4.015 4.320 0.001 0.000 0.217 62 A C 2.354 179.941 177.584 0.005 0.000 1.186 62 A CA 2.025 54.079 52.037 0.029 0.000 0.624 62 A CB -0.857 18.172 19.000 0.048 0.000 0.822 62 A HN 0.638 nan 8.150 nan 0.000 0.444 63 E N -1.085 119.115 120.200 0.001 0.000 2.150 63 E HA -0.128 4.222 4.350 0.001 0.000 0.193 63 E C 1.962 178.529 176.600 -0.055 0.000 0.985 63 E CA 1.441 57.830 56.400 -0.019 0.000 0.814 63 E CB -0.103 29.593 29.700 -0.008 0.000 0.752 63 E HN 0.597 nan 8.360 nan 0.000 0.466 64 T N 1.043 115.567 114.554 -0.049 0.000 2.643 64 T HA -0.173 4.177 4.350 0.001 0.000 0.264 64 T C 1.799 176.434 174.700 -0.108 0.000 1.045 64 T CA 1.297 63.355 62.100 -0.071 0.000 1.155 64 T CB -0.252 68.585 68.868 -0.052 0.000 0.863 64 T HN 0.147 nan 8.240 nan 0.000 0.420 65 I N 1.362 121.878 120.570 -0.090 0.000 2.315 65 I HA 0.043 4.214 4.170 0.001 0.000 0.248 65 I C 2.400 178.391 176.117 -0.210 0.000 1.117 65 I CA 1.052 62.282 61.300 -0.116 0.000 1.404 65 I CB -0.821 37.156 38.000 -0.039 0.000 1.071 65 I HN 0.267 nan 8.210 nan 0.000 0.419 66 G N -1.037 107.644 108.800 -0.197 0.000 2.408 66 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 66 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 66 G C 1.685 176.252 174.900 -0.555 0.000 1.150 66 G CA 0.836 45.717 45.100 -0.364 0.000 0.776 66 G HN 0.443 nan 8.290 nan 0.000 0.542 67 S N 0.277 115.790 115.700 -0.311 0.000 2.355 67 S HA -0.075 4.395 4.470 0.001 0.000 0.222 67 S C 2.160 176.583 174.600 -0.294 0.000 1.031 67 S CA 0.986 59.032 58.200 -0.257 0.000 0.993 67 S CB -0.297 62.817 63.200 -0.143 0.000 0.859 67 S HN 0.239 nan 8.310 nan 0.000 0.453 68 L N 2.260 123.310 121.223 -0.288 0.000 2.012 68 L HA -0.076 4.265 4.340 0.001 0.000 0.210 68 L C 2.381 179.024 176.870 -0.378 0.000 1.073 68 L CA 2.043 56.702 54.840 -0.302 0.000 0.748 68 L CB -1.233 40.649 42.059 -0.295 0.000 0.891 68 L HN 0.248 nan 8.230 nan 0.000 0.431 69 A N -0.490 122.036 122.820 -0.489 0.000 1.873 69 A HA -0.159 4.161 4.320 0.001 0.000 0.218 69 A C 2.379 179.745 177.584 -0.363 0.000 1.193 69 A CA 1.937 53.676 52.037 -0.497 0.000 0.629 69 A CB -1.719 16.724 19.000 -0.928 0.000 0.826 69 A HN 0.558 nan 8.150 nan 0.000 0.447 70 G N -0.155 108.262 108.800 -0.638 0.000 2.440 70 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 70 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 70 G C 1.984 176.932 174.900 0.080 0.000 1.154 70 G CA 2.027 47.107 45.100 -0.033 0.000 0.767 70 G HN 0.926 nan 8.290 nan 0.000 0.552 71 S N 0.629 116.299 115.700 -0.050 0.000 2.383 71 S HA 0.031 4.501 4.470 0.001 0.000 0.227 71 S C 2.231 176.836 174.600 0.008 0.000 1.026 71 S CA 0.968 59.153 58.200 -0.024 0.000 0.981 71 S CB -0.384 62.765 63.200 -0.085 0.000 0.818 71 S HN 0.275 nan 8.310 nan 0.000 0.472 72 L N 0.460 121.673 121.223 -0.016 0.000 2.551 72 L HA 0.097 4.438 4.340 0.001 0.000 0.228 72 L C 1.349 178.406 176.870 0.311 0.000 1.153 72 L CA 0.122 54.987 54.840 0.042 0.000 0.851 72 L CB -0.490 41.414 42.059 -0.257 0.000 0.959 72 L HN 0.454 nan 8.230 nan 0.000 0.451 73 C N 0.093 119.580 119.300 0.313 0.000 2.780 73 C HA 0.363 4.823 4.460 0.001 0.000 0.287 73 C C 0.791 175.886 174.990 0.174 0.000 1.288 73 C CA -0.567 58.622 59.018 0.286 0.000 1.713 73 C CB -1.121 26.814 27.740 0.326 0.000 1.955 73 C HN 0.203 nan 8.230 nan 0.000 0.613 74 L N 0.592 121.900 121.223 0.141 0.000 2.341 74 L HA 0.427 4.768 4.340 0.001 0.000 0.267 74 L C -0.074 176.843 176.870 0.078 0.000 1.009 74 L CA -0.431 54.466 54.840 0.095 0.000 0.819 74 L CB 1.581 43.687 42.059 0.077 0.000 1.323 74 L HN 0.160 nan 8.230 nan 0.000 0.425 75 E N 1.099 121.335 120.200 0.060 0.000 2.392 75 E HA 0.103 4.453 4.350 0.001 0.000 0.256 75 E C -0.631 175.992 176.600 0.039 0.000 1.145 75 E CA -0.734 55.696 56.400 0.050 0.000 0.929 75 E CB 0.595 30.318 29.700 0.039 0.000 0.998 75 E HN 0.331 nan 8.360 nan 0.000 0.442 76 E N 0.139 120.359 120.200 0.033 0.000 2.436 76 E HA 0.061 4.412 4.350 0.001 0.000 0.262 76 E C 0.931 177.543 176.600 0.019 0.000 1.063 76 E CA 0.852 57.265 56.400 0.023 0.000 0.944 76 E CB 0.433 30.144 29.700 0.019 0.000 0.950 76 E HN 0.842 nan 8.360 nan 0.000 0.444 77 G N 1.365 110.174 108.800 0.013 0.000 2.175 77 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 77 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 77 G C 0.151 175.059 174.900 0.013 0.000 0.982 77 G CA 0.464 45.571 45.100 0.011 0.000 0.641 77 G HN 0.381 nan 8.290 nan 0.000 0.527 78 K N -0.535 119.875 120.400 0.017 0.000 2.477 78 K HA 0.763 5.083 4.320 0.001 0.000 0.255 78 K C -0.501 176.110 176.600 0.018 0.000 0.952 78 K CA -0.200 56.099 56.287 0.020 0.000 0.826 78 K CB 2.523 35.041 32.500 0.028 0.000 1.331 78 K HN 0.150 nan 8.250 nan 0.000 0.437 79 T N -0.471 114.094 114.554 0.017 0.000 2.626 79 T HA 0.604 4.954 4.350 0.001 0.000 0.299 79 T C -1.717 172.994 174.700 0.018 0.000 1.181 79 T CA -0.554 61.551 62.100 0.010 0.000 1.053 79 T CB 1.344 70.209 68.868 -0.006 0.000 1.566 79 T HN 0.403 nan 8.240 nan 0.000 0.486 80 V N -0.491 119.427 119.914 0.007 0.000 3.001 80 V HA 0.994 5.114 4.120 0.001 0.000 0.314 80 V C -1.225 174.871 176.094 0.004 0.000 1.099 80 V CA -0.760 61.551 62.300 0.018 0.000 0.989 80 V CB 1.617 33.456 31.823 0.027 0.000 1.040 80 V HN 0.685 nan 8.190 nan 0.000 0.434 81 V N 1.369 121.292 119.914 0.015 0.000 2.638 81 V HA 0.750 4.870 4.120 0.001 0.000 0.306 81 V C 0.802 176.906 176.094 0.017 0.000 1.052 81 V CA 0.056 62.361 62.300 0.008 0.000 0.885 81 V CB 1.750 33.579 31.823 0.010 0.000 0.999 81 V HN 1.345 nan 8.190 nan 0.000 0.424 82 G N 2.533 111.338 108.800 0.009 0.000 2.361 82 G HA2 0.391 4.352 3.960 0.001 0.000 0.260 82 G HA3 0.391 4.352 3.960 0.001 0.000 0.260 82 G C 0.320 175.233 174.900 0.022 0.000 1.261 82 G CA -0.039 45.072 45.100 0.018 0.000 0.897 82 G HN 0.549 nan 8.290 nan 0.000 0.499 83 L N 1.298 122.540 121.223 0.033 0.000 2.262 83 L HA 0.322 4.663 4.340 0.001 0.000 0.197 83 L C 0.853 177.739 176.870 0.027 0.000 1.073 83 L CA 1.551 56.408 54.840 0.029 0.000 0.800 83 L CB -0.193 41.886 42.059 0.034 0.000 0.987 83 L HN 0.838 nan 8.230 nan 0.000 0.470 84 D N -2.339 118.082 120.400 0.034 0.000 2.599 84 D HA 0.503 5.143 4.640 0.001 0.000 0.252 84 D C -0.901 175.421 176.300 0.038 0.000 1.232 84 D CA -0.387 53.632 54.000 0.031 0.000 0.819 84 D CB 1.968 42.784 40.800 0.027 0.000 1.401 84 D HN -0.026 nan 8.370 nan 0.000 0.429 85 I N 0.118 120.708 120.570 0.032 0.000 2.842 85 I HA 0.551 4.721 4.170 0.001 0.000 0.297 85 I C -2.176 173.955 176.117 0.025 0.000 1.380 85 I CA -0.631 60.690 61.300 0.035 0.000 1.018 85 I CB 1.957 39.978 38.000 0.036 0.000 1.311 85 I HN 0.796 nan 8.210 nan 0.000 0.439 86 N N 5.468 124.179 118.700 0.019 0.000 2.525 86 N HA 0.933 5.673 4.740 0.001 0.000 0.270 86 N C -1.613 173.884 175.510 -0.022 0.000 1.321 86 N CA -0.539 52.510 53.050 -0.002 0.000 0.797 86 N CB 2.352 40.837 38.487 -0.003 0.000 1.529 86 N HN 0.795 nan 8.380 nan 0.000 0.491 87 A N 0.477 123.253 122.820 -0.074 0.000 2.605 87 A HA 0.671 4.991 4.320 0.001 0.000 0.294 87 A C -1.835 175.593 177.584 -0.259 0.000 1.062 87 A CA -0.824 51.131 52.037 -0.137 0.000 0.682 87 A CB 1.068 19.986 19.000 -0.136 0.000 1.278 87 A HN 0.737 nan 8.150 nan 0.000 0.410 88 N N 0.403 118.963 118.700 -0.234 0.000 2.342 88 N HA 0.558 5.299 4.740 0.001 0.000 0.293 88 N C -1.398 173.973 175.510 -0.231 0.000 1.026 88 N CA -0.340 52.574 53.050 -0.227 0.000 0.857 88 N CB 1.111 39.546 38.487 -0.087 0.000 1.256 88 N HN 0.701 nan 8.380 nan 0.000 0.484 89 H N 1.957 121.040 119.070 0.021 0.000 2.705 89 H HA 0.228 4.784 4.556 0.000 0.000 0.291 89 H C 0.784 176.121 175.328 0.015 0.000 1.085 89 H CA -0.427 55.633 56.048 0.020 0.000 1.357 89 H CB 1.138 30.911 29.762 0.020 0.000 1.419 89 H HN 0.420 nan 8.280 nan 0.000 0.462 90 L N 2.862 124.152 121.223 0.111 0.000 2.162 90 L HA 0.144 4.485 4.340 0.001 0.000 0.205 90 L C 0.698 177.602 176.870 0.056 0.000 1.086 90 L CA 0.727 55.604 54.840 0.063 0.000 0.778 90 L CB -0.027 42.057 42.059 0.041 0.000 0.928 90 L HN 0.548 nan 8.230 nan 0.000 0.446 91 R N -0.568 119.969 120.500 0.061 0.000 2.663 91 R HA 0.467 4.807 4.340 0.001 0.000 0.267 91 R C -3.011 173.309 176.300 0.034 0.000 1.038 91 R CA -1.538 54.586 56.100 0.040 0.000 0.886 91 R CB 0.402 30.719 30.300 0.028 0.000 1.249 91 R HN -0.294 nan 8.270 nan 0.000 0.463 92 P HA 0.170 nan 4.420 nan 0.000 0.274 92 P C -0.755 176.552 177.300 0.012 0.000 1.231 92 P CA -0.484 62.621 63.100 0.009 0.000 0.790 92 P CB 1.217 32.920 31.700 0.005 0.000 0.951 93 V N 3.796 123.716 119.914 0.009 0.000 2.483 93 V HA 0.243 4.363 4.120 0.001 0.000 0.297 93 V C 0.956 177.057 176.094 0.012 0.000 1.027 93 V CA -0.542 61.765 62.300 0.012 0.000 0.855 93 V CB 1.492 33.324 31.823 0.015 0.000 0.995 93 V HN 0.598 nan 8.190 nan 0.000 0.424 94 R N 1.953 122.461 120.500 0.013 0.000 2.397 94 R HA 0.436 4.777 4.340 0.001 0.000 0.241 94 R C 0.415 176.724 176.300 0.015 0.000 0.914 94 R CA 0.175 56.284 56.100 0.016 0.000 1.071 94 R CB 0.044 30.354 30.300 0.017 0.000 1.116 94 R HN 0.729 nan 8.270 nan 0.000 0.524 95 S N -2.731 112.977 115.700 0.013 0.000 2.627 95 S HA 0.684 5.154 4.470 0.001 0.000 0.268 95 S C 0.183 174.789 174.600 0.010 0.000 1.130 95 S CA -0.568 57.640 58.200 0.012 0.000 0.819 95 S CB 0.882 64.089 63.200 0.013 0.000 1.100 95 S HN 0.819 nan 8.310 nan 0.000 0.465 96 G N 1.085 109.891 108.800 0.009 0.000 2.512 96 G HA2 0.063 4.023 3.960 0.001 0.000 0.240 96 G HA3 0.063 4.023 3.960 0.001 0.000 0.240 96 G C -0.741 174.162 174.900 0.006 0.000 1.246 96 G CA 0.240 45.345 45.100 0.008 0.000 0.919 96 G HN 1.798 nan 8.290 nan 0.000 0.577 97 K N -1.297 119.107 120.400 0.007 0.000 2.477 97 K HA 0.796 5.116 4.320 0.001 0.000 0.255 97 K C -0.208 176.398 176.600 0.011 0.000 0.952 97 K CA -0.571 55.720 56.287 0.007 0.000 0.826 97 K CB 2.632 35.136 32.500 0.007 0.000 1.331 97 K HN 1.643 nan 8.250 nan 0.000 0.437 98 V N -1.443 118.479 119.914 0.012 0.000 2.850 98 V HA 0.662 4.782 4.120 0.001 0.000 0.315 98 V C -0.753 175.355 176.094 0.022 0.000 1.064 98 V CA -0.448 61.863 62.300 0.018 0.000 0.979 98 V CB 1.631 33.467 31.823 0.023 0.000 1.039 98 V HN 0.859 nan 8.190 nan 0.000 0.452 99 T N 2.965 117.534 114.554 0.025 0.000 2.809 99 T HA 0.769 5.119 4.350 0.001 0.000 0.284 99 T C -0.171 174.552 174.700 0.039 0.000 0.992 99 T CA 0.044 62.164 62.100 0.034 0.000 0.957 99 T CB 1.309 70.194 68.868 0.028 0.000 0.942 99 T HN 1.329 nan 8.240 nan 0.000 0.439 100 A N 3.557 126.409 122.820 0.053 0.000 2.271 100 A HA 0.736 5.056 4.320 0.001 0.000 0.317 100 A C 0.028 177.669 177.584 0.094 0.000 1.245 100 A CA -0.772 51.303 52.037 0.062 0.000 0.857 100 A CB 0.631 19.665 19.000 0.055 0.000 1.175 100 A HN 0.782 nan 8.150 nan 0.000 0.512 101 R N 2.650 123.210 120.500 0.100 0.000 2.343 101 R HA 0.625 4.966 4.340 0.001 0.000 0.320 101 R C -0.492 175.933 176.300 0.210 0.000 0.956 101 R CA -0.281 55.917 56.100 0.164 0.000 0.836 101 R CB 1.225 31.571 30.300 0.076 0.000 1.151 101 R HN 0.799 nan 8.270 nan 0.000 0.450 102 A N 3.095 126.089 122.820 0.290 0.000 2.290 102 A HA 0.506 4.827 4.320 0.001 0.000 0.310 102 A C -0.494 177.427 177.584 0.562 0.000 1.202 102 A CA -0.473 51.779 52.037 0.357 0.000 0.837 102 A CB 1.071 20.189 19.000 0.196 0.000 1.139 102 A HN 0.808 nan 8.150 nan 0.000 0.509 103 T N 0.846 115.738 114.554 0.563 0.000 2.912 103 T HA 0.760 5.110 4.350 0.001 0.000 0.299 103 T C -3.189 171.619 174.700 0.180 0.000 1.052 103 T CA -1.944 60.416 62.100 0.434 0.000 0.996 103 T CB 2.102 71.115 68.868 0.241 0.000 1.070 103 T HN 0.422 nan 8.240 nan 0.000 0.465 104 P HA 0.392 nan 4.420 nan 0.000 0.275 104 P C 0.121 177.164 177.300 -0.429 0.000 1.228 104 P CA -0.564 61.999 63.100 -0.894 0.000 0.786 104 P CB 1.449 32.551 31.700 -0.997 0.000 0.927 105 I N 0.754 121.069 120.570 -0.425 0.000 3.194 105 I HA 0.169 4.339 4.170 0.001 0.000 0.271 105 I C 1.040 177.023 176.117 -0.224 0.000 1.150 105 I CA 0.609 61.774 61.300 -0.224 0.000 1.440 105 I CB 0.226 38.141 38.000 -0.141 0.000 1.276 105 I HN 0.432 nan 8.210 nan 0.000 0.457 106 N N 0.982 119.511 118.700 -0.284 0.000 2.554 106 N HA 0.278 5.018 4.740 0.001 0.000 0.271 106 N C -1.734 173.635 175.510 -0.235 0.000 1.081 106 N CA -0.321 52.603 53.050 -0.210 0.000 0.994 106 N CB 1.958 40.370 38.487 -0.125 0.000 1.641 106 N HN -0.022 nan 8.380 nan 0.000 0.511 107 L N 2.883 123.990 121.223 -0.193 0.000 2.313 107 L HA 0.505 4.845 4.340 0.001 0.000 0.273 107 L C 1.142 177.975 176.870 -0.061 0.000 1.028 107 L CA -0.710 54.051 54.840 -0.131 0.000 0.871 107 L CB 1.251 43.231 42.059 -0.131 0.000 1.242 107 L HN 0.513 nan 8.230 nan 0.000 0.434 108 G N 1.356 110.136 108.800 -0.034 0.000 2.522 108 G HA2 0.353 4.313 3.960 0.001 0.000 0.304 108 G HA3 0.353 4.313 3.960 0.001 0.000 0.304 108 G C 0.661 175.564 174.900 0.004 0.000 1.210 108 G CA -0.530 44.561 45.100 -0.016 0.000 0.960 108 G HN 0.606 nan 8.290 nan 0.000 0.497 109 R N -0.436 120.067 120.500 0.005 0.000 2.115 109 R HA -0.029 4.312 4.340 0.001 0.000 0.230 109 R C 1.316 177.628 176.300 0.020 0.000 1.111 109 R CA 1.143 57.251 56.100 0.013 0.000 0.976 109 R CB 0.108 30.413 30.300 0.008 0.000 0.870 109 R HN 0.435 nan 8.270 nan 0.000 0.445 110 N N -0.784 117.927 118.700 0.018 0.000 2.397 110 N HA 0.133 4.873 4.740 0.001 0.000 0.190 110 N C -0.073 175.455 175.510 0.030 0.000 1.099 110 N CA 0.399 53.462 53.050 0.022 0.000 0.876 110 N CB 1.295 39.792 38.487 0.016 0.000 1.143 110 N HN -0.023 nan 8.380 nan 0.000 0.468 111 I N 1.517 122.103 120.570 0.028 0.000 2.582 111 I HA 0.321 4.491 4.170 0.001 0.000 0.292 111 I C -0.474 175.666 176.117 0.038 0.000 1.066 111 I CA -0.363 60.959 61.300 0.036 0.000 1.053 111 I CB 2.225 40.239 38.000 0.024 0.000 1.241 111 I HN -0.179 nan 8.210 nan 0.000 0.421 112 Q N 3.846 123.693 119.800 0.078 0.000 2.365 112 Q HA 0.711 5.051 4.340 0.001 0.000 0.269 112 Q C -1.256 174.794 176.000 0.083 0.000 1.061 112 Q CA -0.819 55.030 55.803 0.077 0.000 0.816 112 Q CB 3.533 32.426 28.738 0.259 0.000 1.325 112 Q HN 0.386 nan 8.270 nan 0.000 0.446 113 V N 1.904 121.773 119.914 -0.076 0.000 2.444 113 V HA 0.454 4.574 4.120 0.001 0.000 0.294 113 V C -1.271 174.713 176.094 -0.183 0.000 1.022 113 V CA -0.777 61.505 62.300 -0.031 0.000 0.850 113 V CB 0.880 32.672 31.823 -0.051 0.000 0.992 113 V HN 0.680 nan 8.190 nan 0.000 0.426 114 W N 2.272 123.588 121.300 0.026 0.000 2.689 114 W HA 0.637 5.297 4.660 0.000 0.000 0.340 114 W C -0.004 176.537 176.519 0.037 0.000 1.060 114 W CA -0.456 56.912 57.345 0.038 0.000 1.218 114 W CB 1.585 31.076 29.460 0.051 0.000 1.410 114 W HN 0.454 nan 8.180 nan 0.000 0.528 115 Q N 2.573 122.541 119.800 0.279 0.000 2.293 115 Q HA 0.624 4.965 4.340 0.001 0.000 0.261 115 Q C -1.444 174.691 176.000 0.225 0.000 0.960 115 Q CA -0.618 55.296 55.803 0.184 0.000 0.882 115 Q CB 1.070 29.873 28.738 0.108 0.000 1.275 115 Q HN 0.522 nan 8.270 nan 0.000 0.445 116 I N 3.668 124.333 120.570 0.158 0.000 2.468 116 I HA 0.284 4.455 4.170 0.001 0.000 0.285 116 I C -1.224 174.948 176.117 0.091 0.000 1.039 116 I CA -0.492 60.890 61.300 0.137 0.000 1.074 116 I CB 1.926 39.995 38.000 0.114 0.000 1.228 116 I HN 0.470 nan 8.210 nan 0.000 0.436 117 D N 6.887 127.335 120.400 0.081 0.000 2.256 117 D HA 0.601 5.241 4.640 0.001 0.000 0.246 117 D C -0.345 175.984 176.300 0.048 0.000 1.042 117 D CA -0.098 53.934 54.000 0.053 0.000 0.841 117 D CB 2.193 43.014 40.800 0.036 0.000 1.223 117 D HN 0.258 nan 8.370 nan 0.000 0.470 118 I N 1.995 122.592 120.570 0.045 0.000 2.433 118 I HA 0.436 4.606 4.170 0.001 0.000 0.292 118 I C 0.333 176.469 176.117 0.032 0.000 1.001 118 I CA -0.720 60.606 61.300 0.043 0.000 1.119 118 I CB 1.516 39.549 38.000 0.056 0.000 1.289 118 I HN -0.011 nan 8.210 nan 0.000 0.438 119 R N 2.597 123.110 120.500 0.022 0.000 2.854 119 R HA 0.582 4.923 4.340 0.001 0.000 0.271 119 R C -0.202 176.106 176.300 0.014 0.000 0.996 119 R CA -0.768 55.340 56.100 0.013 0.000 0.961 119 R CB 2.362 32.661 30.300 -0.002 0.000 1.182 119 R HN 0.727 nan 8.270 nan 0.000 0.479 120 T N -2.674 111.887 114.554 0.012 0.000 2.810 120 T HA 0.047 4.397 4.350 0.001 0.000 0.277 120 T C 1.237 175.941 174.700 0.007 0.000 0.973 120 T CA -0.590 61.517 62.100 0.011 0.000 0.949 120 T CB 0.876 69.751 68.868 0.011 0.000 1.075 120 T HN 0.781 nan 8.240 nan 0.000 0.537 121 E N 0.052 120.257 120.200 0.007 0.000 2.265 121 E HA -0.173 4.178 4.350 0.001 0.000 0.196 121 E C 1.033 177.635 176.600 0.003 0.000 0.996 121 E CA 0.960 57.364 56.400 0.006 0.000 0.832 121 E CB -0.154 29.550 29.700 0.007 0.000 0.756 121 E HN 0.637 nan 8.360 nan 0.000 0.491 122 E N 0.916 121.118 120.200 0.003 0.000 2.465 122 E HA -0.012 4.338 4.350 0.001 0.000 0.191 122 E C 0.036 176.635 176.600 -0.003 0.000 1.053 122 E CA 0.184 56.584 56.400 0.001 0.000 0.869 122 E CB -0.131 29.571 29.700 0.002 0.000 0.977 122 E HN 0.336 nan 8.360 nan 0.000 0.483 123 N N 1.060 119.757 118.700 -0.005 0.000 2.850 123 N HA -0.140 4.600 4.740 0.001 0.000 0.249 123 N C -0.845 174.661 175.510 -0.007 0.000 1.060 123 N CA 0.569 53.613 53.050 -0.010 0.000 0.825 123 N CB -0.533 37.944 38.487 -0.016 0.000 1.132 123 N HN -0.058 nan 8.380 nan 0.000 0.564 124 K N 0.720 121.120 120.400 -0.000 0.000 2.234 124 K HA 0.258 4.579 4.320 0.001 0.000 0.282 124 K C -0.073 176.532 176.600 0.008 0.000 1.039 124 K CA -0.743 55.546 56.287 0.003 0.000 0.928 124 K CB 1.034 33.538 32.500 0.007 0.000 1.039 124 K HN 0.214 nan 8.250 nan 0.000 0.470 125 L N 4.022 125.250 121.223 0.008 0.000 2.418 125 L HA -0.007 4.334 4.340 0.001 0.000 0.274 125 L C 1.027 177.913 176.870 0.025 0.000 1.135 125 L CA 0.279 55.128 54.840 0.015 0.000 0.870 125 L CB 0.079 42.144 42.059 0.011 0.000 1.154 125 L HN 0.840 nan 8.230 nan 0.000 0.462 126 C N 1.868 121.190 119.300 0.036 0.000 3.188 126 C HA 0.513 4.974 4.460 0.001 0.000 0.315 126 C C 0.610 175.648 174.990 0.081 0.000 1.285 126 C CA -0.654 58.395 59.018 0.053 0.000 1.729 126 C CB -0.866 26.904 27.740 0.050 0.000 2.257 126 C HN 0.803 nan 8.230 nan 0.000 0.645 127 C N 1.802 121.144 119.300 0.071 0.000 3.090 127 C HA 0.744 5.205 4.460 0.001 0.000 0.347 127 C C -0.956 174.060 174.990 0.043 0.000 1.147 127 C CA -0.049 59.016 59.018 0.078 0.000 1.305 127 C CB 0.960 28.781 27.740 0.135 0.000 1.692 127 C HN 0.887 nan 8.230 nan 0.000 0.506 128 V N 2.916 122.839 119.914 0.015 0.000 2.588 128 V HA 0.964 5.085 4.120 0.001 0.000 0.304 128 V C -0.374 175.721 176.094 0.002 0.000 1.042 128 V CA -0.120 62.189 62.300 0.015 0.000 0.877 128 V CB 1.365 33.192 31.823 0.008 0.000 0.996 128 V HN 1.121 nan 8.190 nan 0.000 0.425 129 S N 3.557 119.273 115.700 0.026 0.000 2.588 129 S HA 0.804 5.275 4.470 0.001 0.000 0.275 129 S C -1.045 173.589 174.600 0.056 0.000 1.130 129 S CA -0.900 57.317 58.200 0.028 0.000 0.855 129 S CB 2.373 65.595 63.200 0.037 0.000 1.116 129 S HN 1.102 nan 8.310 nan 0.000 0.472 130 R N 2.039 122.572 120.500 0.054 0.000 2.575 130 R HA 0.681 5.022 4.340 0.001 0.000 0.293 130 R C -1.988 174.365 176.300 0.088 0.000 0.983 130 R CA -0.705 55.442 56.100 0.078 0.000 0.887 130 R CB 1.468 31.800 30.300 0.052 0.000 1.184 130 R HN 0.601 nan 8.270 nan 0.000 0.445 131 L N 2.731 124.037 121.223 0.138 0.000 2.341 131 L HA 0.552 4.893 4.340 0.001 0.000 0.278 131 L C -1.124 175.845 176.870 0.164 0.000 1.005 131 L CA 0.104 55.026 54.840 0.136 0.000 0.818 131 L CB 2.379 44.521 42.059 0.139 0.000 1.259 131 L HN 0.591 nan 8.230 nan 0.000 0.418 132 T N 6.246 120.868 114.554 0.114 0.000 2.758 132 T HA 0.612 4.962 4.350 0.001 0.000 0.285 132 T C -0.371 174.394 174.700 0.108 0.000 0.981 132 T CA -0.266 61.898 62.100 0.107 0.000 0.965 132 T CB 0.616 69.523 68.868 0.065 0.000 0.927 132 T HN 0.429 nan 8.240 nan 0.000 0.448 133 L N 2.039 123.345 121.223 0.139 0.000 2.342 133 L HA 0.669 5.009 4.340 0.001 0.000 0.271 133 L C 0.353 177.276 176.870 0.090 0.000 1.008 133 L CA -0.939 53.971 54.840 0.117 0.000 0.818 133 L CB 2.055 44.213 42.059 0.163 0.000 1.296 133 L HN 0.522 nan 8.230 nan 0.000 0.427 134 S N 1.178 116.916 115.700 0.063 0.000 2.489 134 S HA 0.586 5.056 4.470 0.001 0.000 0.291 134 S C -0.559 174.070 174.600 0.049 0.000 1.151 134 S CA -0.571 57.658 58.200 0.048 0.000 1.082 134 S CB 1.310 64.530 63.200 0.033 0.000 1.019 134 S HN 0.284 nan 8.310 nan 0.000 0.492 135 V N 6.793 126.736 119.914 0.047 0.000 2.432 135 V HA 0.432 4.553 4.120 0.001 0.000 0.275 135 V C 0.213 176.326 176.094 0.031 0.000 1.043 135 V CA -0.567 61.760 62.300 0.045 0.000 0.925 135 V CB 0.588 32.440 31.823 0.048 0.000 0.985 135 V HN 0.790 nan 8.190 nan 0.000 0.466 136 I N 1.780 122.365 120.570 0.026 0.000 2.433 136 I HA 0.649 4.820 4.170 0.001 0.000 0.292 136 I C -0.170 175.956 176.117 0.016 0.000 1.001 136 I CA -0.517 60.794 61.300 0.018 0.000 1.119 136 I CB 1.731 39.739 38.000 0.013 0.000 1.289 136 I HN 0.490 nan 8.210 nan 0.000 0.438 137 N N 0.000 118.708 118.700 0.014 0.000 1.763 137 N HA 0.000 4.740 4.740 0.001 0.000 0.220 137 N CA 0.000 53.058 53.050 0.013 0.000 0.885 137 N CB 0.000 38.494 38.487 0.012 0.000 1.341 137 N HN 0.000 nan 8.380 nan 0.000 0.667