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 1u8s_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTQHLVITA VGTDRPGICN EVVRLVTQAG CNIIDSRIAM FGKEFTLLML DATA SEQUENCE ISGSPSNITR VETTLPLLGQ QHDLITMMKR TSPHDHQTHA YTVEVYVESD DATA SEQUENCE DKLGLTEKFT QFFAQRQIGM ASLSAQTISX XXXXXXXNQF HIAISARVDS DATA SEQUENCE GCNLMQLQEE FDALCTALDV QGSLNFIKN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 L N 0.858 122.088 121.223 0.010 0.000 3.521 3 L HA -0.114 4.227 4.340 0.001 0.000 0.653 3 L C 0.068 176.947 176.870 0.015 0.000 1.077 3 L CA 1.351 56.202 54.840 0.018 0.000 1.144 3 L CB -1.694 40.374 42.059 0.016 0.000 1.447 3 L HN 0.849 nan 8.230 nan 0.000 0.811 4 T N 4.903 119.470 114.554 0.022 0.000 2.867 4 T HA 0.290 4.641 4.350 0.001 0.000 0.297 4 T C 0.216 174.920 174.700 0.008 0.000 0.989 4 T CA -0.278 61.816 62.100 -0.010 0.000 1.159 4 T CB 0.583 69.455 68.868 0.006 0.000 0.928 4 T HN 0.456 nan 8.240 nan 0.000 0.538 5 Q N 2.215 121.972 119.800 -0.072 0.000 2.309 5 Q HA 0.387 4.727 4.340 0.001 0.000 0.264 5 Q C -0.779 175.119 176.000 -0.170 0.000 1.008 5 Q CA -0.622 55.172 55.803 -0.016 0.000 0.853 5 Q CB 1.676 30.411 28.738 -0.006 0.000 1.314 5 Q HN 0.687 nan 8.270 nan 0.000 0.448 6 H N 0.643 119.719 119.070 0.010 0.000 2.469 6 H HA 0.607 5.164 4.556 0.001 0.000 0.342 6 H C -0.966 174.363 175.328 0.001 0.000 1.115 6 H CA -0.630 55.421 56.048 0.006 0.000 1.204 6 H CB 1.523 31.295 29.762 0.017 0.000 1.492 6 H HN 0.273 nan 8.280 nan 0.000 0.499 7 L N 3.390 124.652 121.223 0.066 0.000 2.409 7 L HA 0.476 4.817 4.340 0.001 0.000 0.272 7 L C -1.409 175.478 176.870 0.028 0.000 0.980 7 L CA -0.676 54.187 54.840 0.039 0.000 0.826 7 L CB 1.664 43.728 42.059 0.008 0.000 1.268 7 L HN 0.466 nan 8.230 nan 0.000 0.407 8 V N 6.574 126.505 119.914 0.028 0.000 2.406 8 V HA 0.454 4.574 4.120 0.001 0.000 0.272 8 V C 0.224 176.324 176.094 0.010 0.000 1.043 8 V CA -0.154 62.155 62.300 0.014 0.000 0.915 8 V CB 1.189 33.022 31.823 0.017 0.000 0.988 8 V HN 0.600 nan 8.190 nan 0.000 0.466 9 I N 3.960 124.532 120.570 0.003 0.000 2.530 9 I HA 0.561 4.731 4.170 0.001 0.000 0.297 9 I C -0.072 176.046 176.117 0.002 0.000 1.011 9 I CA -0.260 61.044 61.300 0.006 0.000 1.107 9 I CB 2.349 40.353 38.000 0.008 0.000 1.285 9 I HN 0.579 nan 8.210 nan 0.000 0.436 10 T N 4.469 119.026 114.554 0.006 0.000 2.971 10 T HA 0.821 5.171 4.350 0.001 0.000 0.304 10 T C -1.337 173.368 174.700 0.009 0.000 1.038 10 T CA -0.373 61.725 62.100 -0.004 0.000 1.007 10 T CB 1.269 70.136 68.868 -0.002 0.000 1.055 10 T HN 0.757 nan 8.240 nan 0.000 0.451 11 A N 3.251 126.071 122.820 -0.001 0.000 2.515 11 A HA 0.899 5.220 4.320 0.001 0.000 0.296 11 A C -1.443 176.146 177.584 0.008 0.000 1.094 11 A CA -0.666 51.397 52.037 0.043 0.000 0.718 11 A CB 2.036 21.114 19.000 0.131 0.000 1.307 11 A HN 0.905 nan 8.150 nan 0.000 0.408 12 V N 0.874 120.827 119.914 0.065 0.000 2.624 12 V HA 0.699 4.820 4.120 0.001 0.000 0.294 12 V C 0.285 176.452 176.094 0.122 0.000 1.077 12 V CA 0.245 62.581 62.300 0.060 0.000 0.905 12 V CB 1.382 33.228 31.823 0.038 0.000 1.025 12 V HN 1.604 nan 8.190 nan 0.000 0.440 13 G N 1.822 110.737 108.800 0.191 0.000 2.766 13 G HA2 0.612 4.573 3.960 0.001 0.000 0.288 13 G HA3 0.612 4.573 3.960 0.001 0.000 0.288 13 G C -0.665 174.333 174.900 0.163 0.000 1.408 13 G CA -0.596 44.604 45.100 0.167 0.000 0.852 13 G HN 0.417 nan 8.290 nan 0.000 0.487 14 T N 1.208 115.831 114.554 0.116 0.000 2.853 14 T HA 0.202 4.552 4.350 0.001 0.000 0.298 14 T C 0.039 174.804 174.700 0.108 0.000 0.978 14 T CA 0.422 62.580 62.100 0.097 0.000 1.152 14 T CB 0.796 69.702 68.868 0.063 0.000 0.914 14 T HN 0.495 nan 8.240 nan 0.000 0.539 15 D N 3.485 123.959 120.400 0.123 0.000 2.412 15 D HA 0.083 4.724 4.640 0.001 0.000 0.257 15 D C 0.530 176.862 176.300 0.055 0.000 1.217 15 D CA 0.023 54.096 54.000 0.121 0.000 0.897 15 D CB 0.388 41.267 40.800 0.130 0.000 1.132 15 D HN 0.584 nan 8.370 nan 0.000 0.493 16 R N 2.544 123.052 120.500 0.014 0.000 2.855 16 R HA 0.707 5.048 4.340 0.001 0.000 0.266 16 R C -2.740 173.540 176.300 -0.033 0.000 1.034 16 R CA -1.767 54.331 56.100 -0.004 0.000 0.944 16 R CB 0.853 31.153 30.300 -0.000 0.000 1.219 16 R HN 0.159 nan 8.270 nan 0.000 0.474 17 P HA 0.096 nan 4.420 nan 0.000 0.279 17 P C 0.371 177.642 177.300 -0.048 0.000 1.239 17 P CA 0.699 63.779 63.100 -0.034 0.000 0.789 17 P CB 1.155 32.844 31.700 -0.018 0.000 0.933 18 G N 2.766 111.522 108.800 -0.072 0.000 2.189 18 G HA2 -0.365 3.595 3.960 0.001 0.000 0.267 18 G HA3 -0.365 3.595 3.960 0.001 0.000 0.267 18 G C 0.852 175.662 174.900 -0.150 0.000 0.975 18 G CA 0.343 45.393 45.100 -0.083 0.000 0.644 18 G HN 0.563 nan 8.290 nan 0.000 0.537 19 I N -0.026 120.413 120.570 -0.219 0.000 2.208 19 I HA -0.204 3.967 4.170 0.001 0.000 0.245 19 I C 2.789 178.561 176.117 -0.576 0.000 1.097 19 I CA 2.249 63.327 61.300 -0.370 0.000 1.363 19 I CB -0.328 37.404 38.000 -0.446 0.000 1.051 19 I HN 0.494 nan 8.210 nan 0.000 0.413 20 C N 1.285 120.205 119.300 -0.634 0.000 2.440 20 C HA -0.128 4.332 4.460 0.001 0.000 0.278 20 C C 2.627 177.499 174.990 -0.197 0.000 1.295 20 C CA 1.129 59.879 59.018 -0.446 0.000 1.738 20 C CB -1.560 26.077 27.740 -0.171 0.000 1.987 20 C HN 0.558 nan 8.230 nan 0.000 0.492 21 N N 0.807 119.409 118.700 -0.163 0.000 2.094 21 N HA -0.137 4.603 4.740 0.001 0.000 0.191 21 N C 1.627 177.068 175.510 -0.115 0.000 1.023 21 N CA 1.511 54.499 53.050 -0.103 0.000 0.857 21 N CB -0.479 37.960 38.487 -0.080 0.000 1.013 21 N HN 0.637 nan 8.380 nan 0.000 0.426 22 E N 0.936 121.033 120.200 -0.172 0.000 2.049 22 E HA -0.130 4.220 4.350 0.001 0.000 0.198 22 E C 2.291 178.800 176.600 -0.153 0.000 1.007 22 E CA 0.720 57.002 56.400 -0.196 0.000 0.809 22 E CB -0.653 28.819 29.700 -0.380 0.000 0.749 22 E HN 0.149 nan 8.360 nan 0.000 0.450 23 V N 1.337 121.160 119.914 -0.152 0.000 2.252 23 V HA -0.245 3.875 4.120 0.001 0.000 0.249 23 V C 2.666 178.731 176.094 -0.048 0.000 1.056 23 V CA 1.766 64.019 62.300 -0.078 0.000 1.022 23 V CB -0.748 31.064 31.823 -0.020 0.000 0.641 23 V HN 0.062 nan 8.190 nan 0.000 0.445 24 V N -0.140 119.749 119.914 -0.042 0.000 2.490 24 V HA -0.251 3.870 4.120 0.001 0.000 0.250 24 V C 2.530 178.603 176.094 -0.035 0.000 1.061 24 V CA 2.295 64.578 62.300 -0.029 0.000 1.064 24 V CB -0.858 30.952 31.823 -0.023 0.000 0.670 24 V HN 0.488 nan 8.190 nan 0.000 0.461 25 R N -0.159 120.312 120.500 -0.047 0.000 2.057 25 R HA -0.096 4.244 4.340 0.001 0.000 0.229 25 R C 2.396 178.673 176.300 -0.039 0.000 1.136 25 R CA 1.606 57.681 56.100 -0.042 0.000 0.952 25 R CB -0.314 29.957 30.300 -0.048 0.000 0.848 25 R HN 0.484 nan 8.270 nan 0.000 0.430 26 L N 0.746 121.941 121.223 -0.047 0.000 2.042 26 L HA -0.179 4.161 4.340 0.001 0.000 0.210 26 L C 2.118 178.970 176.870 -0.031 0.000 1.076 26 L CA 1.351 56.167 54.840 -0.040 0.000 0.749 26 L CB -0.134 41.896 42.059 -0.048 0.000 0.893 26 L HN 0.053 nan 8.230 nan 0.000 0.432 27 V N -0.325 119.571 119.914 -0.030 0.000 2.307 27 V HA -0.274 3.846 4.120 0.001 0.000 0.245 27 V C 2.712 178.790 176.094 -0.027 0.000 1.045 27 V CA 2.163 64.447 62.300 -0.027 0.000 1.024 27 V CB -1.199 30.610 31.823 -0.024 0.000 0.651 27 V HN 0.753 nan 8.190 nan 0.000 0.449 28 T N -1.653 112.885 114.554 -0.027 0.000 2.821 28 T HA -0.243 4.108 4.350 0.001 0.000 0.267 28 T C 1.756 176.442 174.700 -0.024 0.000 1.046 28 T CA 1.373 63.458 62.100 -0.025 0.000 1.139 28 T CB -0.390 68.464 68.868 -0.024 0.000 0.871 28 T HN 0.525 nan 8.240 nan 0.000 0.454 29 Q N 0.950 120.736 119.800 -0.023 0.000 2.291 29 Q HA 0.213 4.553 4.340 0.001 0.000 0.205 29 Q C 2.386 178.374 176.000 -0.019 0.000 0.970 29 Q CA 0.995 56.786 55.803 -0.020 0.000 0.876 29 Q CB -0.269 28.457 28.738 -0.020 0.000 0.935 29 Q HN 0.737 nan 8.270 nan 0.000 0.455 30 A N 0.175 122.982 122.820 -0.022 0.000 2.238 30 A HA 0.288 4.608 4.320 0.001 0.000 0.208 30 A C 1.426 178.996 177.584 -0.023 0.000 1.177 30 A CA 0.708 52.732 52.037 -0.021 0.000 0.804 30 A CB -0.298 18.689 19.000 -0.021 0.000 0.823 30 A HN 0.429 nan 8.150 nan 0.000 0.482 31 G N -1.835 106.951 108.800 -0.024 0.000 2.136 31 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 31 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 31 G C 0.214 175.095 174.900 -0.033 0.000 0.989 31 G CA 0.174 45.258 45.100 -0.026 0.000 0.682 31 G HN 0.611 nan 8.290 nan 0.000 0.522 32 C N -0.152 119.126 119.300 -0.036 0.000 2.335 32 C HA 0.647 5.108 4.460 0.001 0.000 0.363 32 C C 0.796 175.758 174.990 -0.046 0.000 1.198 32 C CA -0.634 58.356 59.018 -0.047 0.000 2.279 32 C CB 0.926 28.637 27.740 -0.048 0.000 2.334 32 C HN 0.598 nan 8.230 nan 0.000 0.559 33 N N 0.176 118.841 118.700 -0.057 0.000 2.443 33 N HA 0.556 5.296 4.740 0.001 0.000 0.295 33 N C -1.195 174.284 175.510 -0.051 0.000 1.076 33 N CA -0.476 52.543 53.050 -0.051 0.000 0.919 33 N CB 0.963 39.417 38.487 -0.055 0.000 1.176 33 N HN 0.511 nan 8.380 nan 0.000 0.487 34 I N 3.092 123.638 120.570 -0.040 0.000 2.307 34 I HA 0.183 4.353 4.170 0.001 0.000 0.287 34 I C 0.871 176.963 176.117 -0.041 0.000 1.054 34 I CA -0.226 61.052 61.300 -0.036 0.000 1.218 34 I CB 0.818 38.803 38.000 -0.025 0.000 1.398 34 I HN 0.589 nan 8.210 nan 0.000 0.475 35 I N 3.567 124.108 120.570 -0.048 0.000 2.500 35 I HA -0.026 4.144 4.170 0.001 0.000 0.252 35 I C 0.563 176.642 176.117 -0.064 0.000 1.142 35 I CA 1.184 62.449 61.300 -0.058 0.000 1.451 35 I CB 0.007 37.984 38.000 -0.039 0.000 1.093 35 I HN 0.615 nan 8.210 nan 0.000 0.430 36 D N -0.931 119.436 120.400 -0.054 0.000 2.764 36 D HA 0.405 5.046 4.640 0.001 0.000 0.293 36 D C -1.400 174.885 176.300 -0.026 0.000 1.287 36 D CA 0.002 53.988 54.000 -0.024 0.000 0.768 36 D CB 1.629 42.428 40.800 -0.003 0.000 1.288 36 D HN 0.068 nan 8.370 nan 0.000 0.426 37 S N 0.248 115.942 115.700 -0.010 0.000 2.627 37 S HA 0.768 5.239 4.470 0.001 0.000 0.268 37 S C -1.819 172.769 174.600 -0.020 0.000 1.130 37 S CA -1.060 57.129 58.200 -0.019 0.000 0.819 37 S CB 1.768 64.960 63.200 -0.013 0.000 1.100 37 S HN 0.394 nan 8.310 nan 0.000 0.465 38 R N 0.572 121.044 120.500 -0.046 0.000 2.532 38 R HA 0.645 4.985 4.340 0.001 0.000 0.297 38 R C -1.287 174.932 176.300 -0.135 0.000 0.984 38 R CA -0.511 55.549 56.100 -0.067 0.000 0.884 38 R CB 1.208 31.475 30.300 -0.056 0.000 1.182 38 R HN 0.837 nan 8.270 nan 0.000 0.442 39 I N 1.348 121.831 120.570 -0.146 0.000 2.509 39 I HA 0.762 4.933 4.170 0.001 0.000 0.293 39 I C -0.293 175.653 176.117 -0.285 0.000 1.020 39 I CA -0.948 60.215 61.300 -0.228 0.000 1.088 39 I CB 2.232 40.177 38.000 -0.091 0.000 1.267 39 I HN 0.595 nan 8.210 nan 0.000 0.430 40 A N 6.522 129.062 122.820 -0.467 0.000 2.604 40 A HA 0.743 5.064 4.320 0.001 0.000 0.295 40 A C -1.292 175.942 177.584 -0.583 0.000 1.067 40 A CA -0.544 51.147 52.037 -0.576 0.000 0.683 40 A CB 2.352 20.738 19.000 -1.022 0.000 1.281 40 A HN 0.616 nan 8.150 nan 0.000 0.407 41 M N 2.786 122.167 119.600 -0.365 0.000 2.036 41 M HA 0.481 4.961 4.480 0.001 0.000 0.337 41 M C -2.051 174.246 176.300 -0.005 0.000 1.012 41 M CA -0.619 54.591 55.300 -0.149 0.000 0.962 41 M CB -0.327 32.267 32.600 -0.010 0.000 1.423 41 M HN 0.546 nan 8.290 nan 0.000 0.405 42 F N 2.402 122.344 119.950 -0.014 0.000 2.415 42 F HA 0.585 5.113 4.527 0.001 0.000 0.348 42 F C 1.337 177.140 175.800 0.005 0.000 1.119 42 F CA -0.050 57.945 58.000 -0.010 0.000 1.069 42 F CB 0.812 39.799 39.000 -0.022 0.000 1.124 42 F HN 0.862 nan 8.300 nan 0.000 0.472 43 G N 3.795 112.717 108.800 0.203 0.000 2.815 43 G HA2 -0.390 3.570 3.960 0.001 0.000 0.326 43 G HA3 -0.390 3.570 3.960 0.001 0.000 0.326 43 G C 0.922 175.881 174.900 0.099 0.000 1.191 43 G CA 0.828 45.995 45.100 0.112 0.000 0.965 43 G HN 0.652 nan 8.290 nan 0.000 0.564 44 K N 0.966 121.423 120.400 0.094 0.000 2.589 44 K HA 0.238 4.559 4.320 0.001 0.000 0.198 44 K C -0.505 176.150 176.600 0.091 0.000 1.114 44 K CA -0.036 56.299 56.287 0.080 0.000 1.070 44 K CB 0.384 32.920 32.500 0.061 0.000 0.860 44 K HN 0.439 nan 8.250 nan 0.000 0.536 45 E N 0.382 120.646 120.200 0.106 0.000 2.191 45 E HA 0.119 4.470 4.350 0.001 0.000 0.274 45 E C -0.953 175.709 176.600 0.104 0.000 0.948 45 E CA -0.770 55.698 56.400 0.113 0.000 0.802 45 E CB 1.248 31.010 29.700 0.102 0.000 1.137 45 E HN 0.057 nan 8.360 nan 0.000 0.397 46 F N 1.576 121.521 119.950 -0.009 0.000 2.427 46 F HA 0.295 4.823 4.527 0.001 0.000 0.352 46 F C -0.394 175.368 175.800 -0.063 0.000 1.100 46 F CA 0.050 58.023 58.000 -0.045 0.000 1.191 46 F CB 0.896 39.880 39.000 -0.026 0.000 1.128 46 F HN 0.088 nan 8.300 nan 0.000 0.533 47 T N 7.996 121.977 114.554 -0.954 0.000 2.841 47 T HA 0.578 4.929 4.350 0.001 0.000 0.285 47 T C -1.542 172.600 174.700 -0.930 0.000 0.991 47 T CA -0.498 61.140 62.100 -0.770 0.000 0.966 47 T CB 1.379 69.910 68.868 -0.561 0.000 0.962 47 T HN 0.638 nan 8.240 nan 0.000 0.438 48 L N 3.965 124.815 121.223 -0.620 0.000 2.436 48 L HA 0.721 5.061 4.340 0.001 0.000 0.268 48 L C -1.884 174.885 176.870 -0.169 0.000 0.974 48 L CA -0.677 53.927 54.840 -0.393 0.000 0.826 48 L CB 1.501 43.401 42.059 -0.266 0.000 1.291 48 L HN 0.628 nan 8.230 nan 0.000 0.406 49 L N 5.850 126.999 121.223 -0.124 0.000 2.356 49 L HA 0.709 5.050 4.340 0.001 0.000 0.277 49 L C -0.671 176.172 176.870 -0.045 0.000 0.996 49 L CA -0.376 54.426 54.840 -0.063 0.000 0.822 49 L CB 1.900 43.929 42.059 -0.049 0.000 1.256 49 L HN 0.772 nan 8.230 nan 0.000 0.413 50 M N 4.666 124.250 119.600 -0.028 0.000 2.371 50 M HA 0.478 4.958 4.480 0.001 0.000 0.287 50 M C -2.291 173.993 176.300 -0.026 0.000 1.149 50 M CA -0.723 54.563 55.300 -0.024 0.000 0.929 50 M CB 2.724 35.319 32.600 -0.008 0.000 1.683 50 M HN 0.468 nan 8.290 nan 0.000 0.470 51 L N 7.324 128.521 121.223 -0.043 0.000 2.316 51 L HA 0.727 5.067 4.340 0.001 0.000 0.280 51 L C -1.270 175.577 176.870 -0.038 0.000 1.006 51 L CA -0.322 54.490 54.840 -0.047 0.000 0.836 51 L CB 1.189 43.178 42.059 -0.117 0.000 1.221 51 L HN 0.731 nan 8.230 nan 0.000 0.418 52 I N 1.851 122.404 120.570 -0.027 0.000 3.133 52 I HA 0.979 5.150 4.170 0.001 0.000 0.311 52 I C -0.486 175.572 176.117 -0.098 0.000 1.072 52 I CA -0.515 60.754 61.300 -0.051 0.000 1.015 52 I CB 2.284 40.257 38.000 -0.044 0.000 1.233 52 I HN 0.699 nan 8.210 nan 0.000 0.473 53 S N 0.996 116.601 115.700 -0.158 0.000 2.570 53 S HA 0.979 5.450 4.470 0.001 0.000 0.270 53 S C -0.588 173.896 174.600 -0.193 0.000 1.149 53 S CA -0.100 57.915 58.200 -0.307 0.000 0.837 53 S CB 1.476 64.332 63.200 -0.573 0.000 1.124 53 S HN 1.626 nan 8.310 nan 0.000 0.465 54 G N 0.706 109.396 108.800 -0.184 0.000 2.340 54 G HA2 0.556 4.516 3.960 0.001 0.000 0.299 54 G HA3 0.556 4.516 3.960 0.001 0.000 0.299 54 G C -0.589 174.261 174.900 -0.083 0.000 1.291 54 G CA -0.104 44.932 45.100 -0.107 0.000 0.841 54 G HN 1.719 nan 8.290 nan 0.000 0.500 55 S N -0.232 115.437 115.700 -0.052 0.000 2.600 55 S HA 0.463 4.934 4.470 0.001 0.000 0.265 55 S C -1.540 173.043 174.600 -0.028 0.000 1.325 55 S CA -0.363 57.817 58.200 -0.034 0.000 1.002 55 S CB 1.863 65.049 63.200 -0.023 0.000 0.921 55 S HN 0.241 nan 8.310 nan 0.000 0.554 56 P HA -0.054 nan 4.420 nan 0.000 0.216 56 P C 1.457 178.751 177.300 -0.010 0.000 1.150 56 P CA 1.358 64.453 63.100 -0.009 0.000 0.837 56 P CB -0.124 31.575 31.700 -0.002 0.000 0.786 57 S N -0.639 115.054 115.700 -0.011 0.000 2.356 57 S HA -0.146 4.324 4.470 0.001 0.000 0.223 57 S C 1.740 176.332 174.600 -0.013 0.000 1.032 57 S CA 1.350 59.544 58.200 -0.010 0.000 1.005 57 S CB -1.035 62.160 63.200 -0.009 0.000 0.867 57 S HN 0.234 nan 8.310 nan 0.000 0.449 58 N N 1.495 120.184 118.700 -0.019 0.000 2.171 58 N HA 0.046 4.786 4.740 0.001 0.000 0.184 58 N C 1.619 177.115 175.510 -0.023 0.000 1.021 58 N CA 0.815 53.852 53.050 -0.022 0.000 0.854 58 N CB -0.402 38.068 38.487 -0.029 0.000 0.994 58 N HN 0.252 nan 8.380 nan 0.000 0.426 59 I N 1.573 122.127 120.570 -0.027 0.000 2.226 59 I HA -0.170 4.000 4.170 0.001 0.000 0.245 59 I C 1.900 178.009 176.117 -0.013 0.000 1.100 59 I CA 1.230 62.516 61.300 -0.024 0.000 1.374 59 I CB -1.443 36.541 38.000 -0.026 0.000 1.057 59 I HN 0.108 nan 8.210 nan 0.000 0.413 60 T N 0.404 114.952 114.554 -0.010 0.000 2.788 60 T HA -0.202 4.148 4.350 0.001 0.000 0.268 60 T C 2.038 176.735 174.700 -0.005 0.000 1.044 60 T CA 1.316 63.413 62.100 -0.005 0.000 1.139 60 T CB -0.242 68.625 68.868 -0.003 0.000 0.867 60 T HN 0.305 nan 8.240 nan 0.000 0.454 61 R N 0.688 121.183 120.500 -0.009 0.000 2.073 61 R HA -0.080 4.261 4.340 0.001 0.000 0.234 61 R C 2.265 178.560 176.300 -0.009 0.000 1.134 61 R CA 1.315 57.410 56.100 -0.009 0.000 0.952 61 R CB -0.513 29.780 30.300 -0.011 0.000 0.850 61 R HN 0.230 nan 8.270 nan 0.000 0.433 62 V N 1.464 121.371 119.914 -0.012 0.000 2.307 62 V HA -0.207 3.913 4.120 0.001 0.000 0.245 62 V C 2.055 178.145 176.094 -0.007 0.000 1.045 62 V CA 2.097 64.390 62.300 -0.012 0.000 1.024 62 V CB -0.530 31.283 31.823 -0.016 0.000 0.651 62 V HN 0.433 nan 8.190 nan 0.000 0.449 63 E N -0.100 120.097 120.200 -0.004 0.000 2.118 63 E HA -0.211 4.140 4.350 0.001 0.000 0.195 63 E C 2.263 178.864 176.600 0.002 0.000 0.992 63 E CA 1.845 58.246 56.400 0.001 0.000 0.804 63 E CB -0.251 29.451 29.700 0.003 0.000 0.741 63 E HN 0.592 nan 8.360 nan 0.000 0.458 64 T N -0.073 114.481 114.554 -0.000 0.000 2.770 64 T HA -0.110 4.241 4.350 0.001 0.000 0.263 64 T C 2.161 176.862 174.700 0.001 0.000 1.039 64 T CA 1.740 63.840 62.100 0.001 0.000 1.142 64 T CB -0.209 68.659 68.868 0.000 0.000 0.868 64 T HN 0.370 nan 8.240 nan 0.000 0.435 65 T N -0.036 114.516 114.554 -0.002 0.000 3.065 65 T HA 0.196 4.547 4.350 0.001 0.000 0.252 65 T C 1.864 176.561 174.700 -0.005 0.000 1.099 65 T CA -0.019 62.079 62.100 -0.003 0.000 1.063 65 T CB -0.281 68.584 68.868 -0.006 0.000 0.948 65 T HN 0.101 nan 8.240 nan 0.000 0.506 66 L N 2.507 123.727 121.223 -0.005 0.000 1.994 66 L HA 0.206 4.546 4.340 0.001 0.000 0.208 66 L C -0.888 175.983 176.870 0.002 0.000 1.071 66 L CA 1.695 56.531 54.840 -0.006 0.000 0.745 66 L CB -1.179 40.879 42.059 -0.002 0.000 0.892 66 L HN 0.086 nan 8.230 nan 0.000 0.431 67 P HA -0.194 nan 4.420 nan 0.000 0.216 67 P C 2.050 179.361 177.300 0.018 0.000 1.153 67 P CA 1.674 64.782 63.100 0.015 0.000 0.858 67 P CB -0.086 31.623 31.700 0.014 0.000 0.789 68 L N -1.703 119.528 121.223 0.015 0.000 2.012 68 L HA -0.192 4.148 4.340 0.001 0.000 0.210 68 L C 2.441 179.328 176.870 0.028 0.000 1.073 68 L CA 1.141 55.992 54.840 0.019 0.000 0.748 68 L CB -1.302 40.765 42.059 0.014 0.000 0.891 68 L HN -0.004 nan 8.230 nan 0.000 0.431 69 L N 0.559 121.790 121.223 0.013 0.000 2.012 69 L HA -0.130 4.210 4.340 0.001 0.000 0.210 69 L C 2.381 179.270 176.870 0.031 0.000 1.073 69 L CA 2.240 57.081 54.840 0.001 0.000 0.748 69 L CB -1.112 40.910 42.059 -0.061 0.000 0.891 69 L HN 0.166 nan 8.230 nan 0.000 0.431 70 G N -1.510 107.304 108.800 0.023 0.000 2.446 70 G HA2 -0.376 3.585 3.960 0.001 0.000 0.217 70 G HA3 -0.376 3.585 3.960 0.001 0.000 0.217 70 G C 1.496 176.440 174.900 0.074 0.000 1.168 70 G CA 0.854 45.983 45.100 0.048 0.000 0.771 70 G HN 0.476 nan 8.290 nan 0.000 0.551 71 Q N -0.151 119.683 119.800 0.057 0.000 2.181 71 Q HA -0.090 4.250 4.340 0.001 0.000 0.205 71 Q C 2.561 178.599 176.000 0.063 0.000 0.980 71 Q CA 1.456 57.289 55.803 0.051 0.000 0.862 71 Q CB -0.289 28.471 28.738 0.036 0.000 0.905 71 Q HN 0.501 nan 8.270 nan 0.000 0.429 72 Q N -0.801 119.061 119.800 0.102 0.000 2.016 72 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 72 Q C 0.961 177.021 176.000 0.101 0.000 0.978 72 Q CA 1.439 57.317 55.803 0.125 0.000 0.833 72 Q CB -0.014 28.860 28.738 0.228 0.000 0.895 72 Q HN 0.588 nan 8.270 nan 0.000 0.427 73 H N 0.386 119.449 119.070 -0.011 0.000 2.538 73 H HA 0.101 4.657 4.556 0.001 0.000 0.286 73 H C -0.711 174.617 175.328 -0.001 0.000 1.035 73 H CA 0.087 56.126 56.048 -0.015 0.000 1.169 73 H CB -0.032 29.709 29.762 -0.036 0.000 1.417 73 H HN 0.251 nan 8.280 nan 0.000 0.567 74 D N -0.489 119.968 120.400 0.095 0.000 2.837 74 D HA -0.201 4.439 4.640 0.001 0.000 0.230 74 D C -0.620 175.730 176.300 0.084 0.000 1.152 74 D CA 0.274 54.314 54.000 0.067 0.000 0.736 74 D CB -1.195 39.631 40.800 0.043 0.000 1.084 74 D HN 0.278 nan 8.370 nan 0.000 0.429 75 L N 1.079 122.360 121.223 0.098 0.000 2.265 75 L HA 0.453 4.794 4.340 0.001 0.000 0.289 75 L C 0.039 176.955 176.870 0.076 0.000 1.033 75 L CA -0.778 54.121 54.840 0.098 0.000 0.814 75 L CB 0.789 42.904 42.059 0.095 0.000 1.203 75 L HN 0.193 nan 8.230 nan 0.000 0.423 76 I N 2.718 123.332 120.570 0.072 0.000 2.325 76 I HA 0.592 4.763 4.170 0.001 0.000 0.291 76 I C 0.046 176.194 176.117 0.052 0.000 1.019 76 I CA -0.158 61.175 61.300 0.055 0.000 1.302 76 I CB 1.174 39.202 38.000 0.047 0.000 1.401 76 I HN 0.699 nan 8.210 nan 0.000 0.485 77 T N 3.760 118.340 114.554 0.043 0.000 2.942 77 T HA 0.695 5.045 4.350 0.001 0.000 0.289 77 T C -0.507 174.209 174.700 0.028 0.000 1.044 77 T CA -0.958 61.164 62.100 0.037 0.000 1.023 77 T CB 2.222 71.111 68.868 0.035 0.000 1.123 77 T HN 0.825 nan 8.240 nan 0.000 0.512 78 M N 2.192 121.806 119.600 0.024 0.000 2.378 78 M HA 0.623 5.103 4.480 0.001 0.000 0.289 78 M C -2.205 174.105 176.300 0.018 0.000 1.136 78 M CA -0.846 54.466 55.300 0.020 0.000 0.917 78 M CB 2.082 34.694 32.600 0.020 0.000 1.669 78 M HN 0.834 nan 8.290 nan 0.000 0.461 79 M N 3.646 123.256 119.600 0.017 0.000 2.593 79 M HA 0.617 5.097 4.480 0.001 0.000 0.290 79 M C -1.281 175.030 176.300 0.018 0.000 1.244 79 M CA -0.757 54.552 55.300 0.016 0.000 0.857 79 M CB 2.973 35.581 32.600 0.014 0.000 1.738 79 M HN 0.660 nan 8.290 nan 0.000 0.461 80 K N 1.369 121.781 120.400 0.020 0.000 2.570 80 K HA 0.443 4.763 4.320 0.001 0.000 0.256 80 K C -1.648 174.970 176.600 0.031 0.000 0.939 80 K CA -0.676 55.625 56.287 0.024 0.000 0.833 80 K CB 2.257 34.771 32.500 0.023 0.000 1.318 80 K HN 0.782 nan 8.250 nan 0.000 0.433 81 R N 1.516 122.036 120.500 0.034 0.000 2.582 81 R HA 0.329 4.669 4.340 0.001 0.000 0.271 81 R C -0.100 176.232 176.300 0.053 0.000 1.078 81 R CA -0.236 55.893 56.100 0.048 0.000 1.127 81 R CB 1.692 32.018 30.300 0.044 0.000 1.038 81 R HN 0.696 nan 8.270 nan 0.000 0.500 82 T N -0.495 114.105 114.554 0.076 0.000 2.754 82 T HA 0.306 4.657 4.350 0.001 0.000 0.296 82 T C -0.779 173.947 174.700 0.044 0.000 1.205 82 T CA -0.527 61.605 62.100 0.054 0.000 1.009 82 T CB 1.528 70.424 68.868 0.045 0.000 1.368 82 T HN 0.480 nan 8.240 nan 0.000 0.509 83 S N 2.239 117.930 115.700 -0.016 0.000 2.632 83 S HA 0.579 5.050 4.470 0.001 0.000 0.271 83 S C -2.454 171.975 174.600 -0.286 0.000 1.260 83 S CA -0.788 57.365 58.200 -0.078 0.000 1.010 83 S CB 0.778 63.953 63.200 -0.042 0.000 0.965 83 S HN 0.620 nan 8.310 nan 0.000 0.534 84 P HA -0.100 nan 4.420 nan 0.000 0.266 84 P C -0.721 176.385 177.300 -0.322 0.000 1.162 84 P CA 0.539 63.249 63.100 -0.650 0.000 0.758 84 P CB 0.144 31.725 31.700 -0.197 0.000 0.774 85 H N 2.233 121.090 119.070 -0.355 0.000 2.782 85 H HA 0.161 4.718 4.556 0.001 0.000 0.285 85 H C -0.270 175.054 175.328 -0.007 0.000 1.093 85 H CA -0.555 55.436 56.048 -0.095 0.000 1.410 85 H CB -0.259 29.515 29.762 0.020 0.000 1.439 85 H HN 0.266 nan 8.280 nan 0.000 0.469 86 D N 3.193 123.403 120.400 -0.317 0.000 2.801 86 D HA 0.007 4.647 4.640 0.001 0.000 0.232 86 D C -0.202 175.871 176.300 -0.379 0.000 1.128 86 D CA -0.318 53.532 54.000 -0.249 0.000 1.003 86 D CB -0.744 39.960 40.800 -0.161 0.000 1.110 86 D HN 0.551 nan 8.370 nan 0.000 0.477 87 H N 2.430 121.189 119.070 -0.518 0.000 3.299 87 H HA -0.107 4.449 4.556 0.001 0.000 0.225 87 H C 0.141 175.329 175.328 -0.233 0.000 0.834 87 H CA 0.456 56.279 56.048 -0.375 0.000 1.370 87 H CB 0.099 29.806 29.762 -0.092 0.000 1.526 87 H HN 0.186 nan 8.280 nan 0.000 0.504 88 Q N 3.142 122.629 119.800 -0.521 0.000 2.299 88 Q HA 0.206 4.547 4.340 0.001 0.000 0.246 88 Q C 0.225 175.806 176.000 -0.699 0.000 0.935 88 Q CA -0.295 55.215 55.803 -0.489 0.000 0.887 88 Q CB 1.231 29.738 28.738 -0.384 0.000 1.223 88 Q HN 0.755 nan 8.270 nan 0.000 0.439 89 T N -0.848 113.365 114.554 -0.567 0.000 2.823 89 T HA 0.518 4.869 4.350 0.001 0.000 0.279 89 T C -0.344 174.033 174.700 -0.538 0.000 0.998 89 T CA -0.850 60.963 62.100 -0.478 0.000 0.994 89 T CB 1.071 69.808 68.868 -0.219 0.000 0.960 89 T HN 0.374 nan 8.240 nan 0.000 0.448 90 H N 1.670 120.695 119.070 -0.075 0.000 2.505 90 H HA 0.585 5.141 4.556 0.001 0.000 0.338 90 H C 0.917 176.196 175.328 -0.082 0.000 1.057 90 H CA -0.672 55.342 56.048 -0.056 0.000 1.202 90 H CB 1.906 31.651 29.762 -0.027 0.000 1.466 90 H HN 0.854 nan 8.280 nan 0.000 0.499 91 A N 3.482 126.291 122.820 -0.018 0.000 1.969 91 A HA -0.040 4.280 4.320 0.001 0.000 0.218 91 A C -0.208 177.134 177.584 -0.404 0.000 1.169 91 A CA 1.296 53.176 52.037 -0.262 0.000 0.635 91 A CB -0.052 18.716 19.000 -0.386 0.000 0.810 91 A HN 0.517 nan 8.150 nan 0.000 0.445 92 Y N -2.349 118.012 120.300 0.102 0.000 2.553 92 Y HA 0.533 5.084 4.550 0.001 0.000 0.347 92 Y C -0.111 175.834 175.900 0.075 0.000 1.019 92 Y CA -1.086 57.078 58.100 0.107 0.000 1.032 92 Y CB 1.652 40.212 38.460 0.167 0.000 1.284 92 Y HN -0.165 nan 8.280 nan 0.000 0.466 93 T N 2.425 117.133 114.554 0.256 0.000 2.792 93 T HA 0.574 4.924 4.350 0.001 0.000 0.280 93 T C -1.129 173.586 174.700 0.024 0.000 0.990 93 T CA -0.581 61.570 62.100 0.084 0.000 0.960 93 T CB 0.787 69.683 68.868 0.047 0.000 0.939 93 T HN 0.308 nan 8.240 nan 0.000 0.439 94 V N 4.377 124.236 119.914 -0.093 0.000 2.357 94 V HA 0.354 4.475 4.120 0.001 0.000 0.284 94 V C 0.109 176.032 176.094 -0.286 0.000 1.018 94 V CA -0.838 61.302 62.300 -0.268 0.000 0.841 94 V CB 1.360 32.993 31.823 -0.316 0.000 0.991 94 V HN 0.836 nan 8.190 nan 0.000 0.437 95 E N 3.520 123.556 120.200 -0.275 0.000 2.200 95 E HA 0.517 4.868 4.350 0.001 0.000 0.283 95 E C -1.024 175.439 176.600 -0.228 0.000 1.015 95 E CA -0.446 55.833 56.400 -0.202 0.000 0.819 95 E CB 2.100 31.721 29.700 -0.132 0.000 1.081 95 E HN 0.502 nan 8.360 nan 0.000 0.397 96 V N 3.575 123.377 119.914 -0.187 0.000 2.513 96 V HA 0.343 4.463 4.120 0.001 0.000 0.299 96 V C -0.961 175.124 176.094 -0.014 0.000 1.035 96 V CA -0.890 61.318 62.300 -0.153 0.000 0.889 96 V CB 0.837 32.566 31.823 -0.157 0.000 0.988 96 V HN 0.591 nan 8.190 nan 0.000 0.440 97 Y N 3.112 123.341 120.300 -0.118 0.000 2.354 97 Y HA 0.707 5.257 4.550 0.000 0.000 0.330 97 Y C -0.764 175.051 175.900 -0.141 0.000 1.011 97 Y CA -0.688 57.327 58.100 -0.141 0.000 1.099 97 Y CB 2.110 40.487 38.460 -0.137 0.000 1.179 97 Y HN 0.440 nan 8.280 nan 0.000 0.442 98 V N 5.665 125.178 119.914 -0.668 0.000 2.487 98 V HA 0.456 4.576 4.120 0.001 0.000 0.298 98 V C -0.994 174.736 176.094 -0.607 0.000 1.028 98 V CA -0.908 61.075 62.300 -0.529 0.000 0.860 98 V CB 1.864 33.257 31.823 -0.718 0.000 0.991 98 V HN 0.707 nan 8.190 nan 0.000 0.427 99 E N 2.480 122.451 120.200 -0.382 0.000 2.191 99 E HA 0.672 5.023 4.350 0.001 0.000 0.263 99 E C -0.789 175.777 176.600 -0.057 0.000 0.881 99 E CA -0.265 55.937 56.400 -0.329 0.000 0.757 99 E CB 2.284 31.756 29.700 -0.379 0.000 1.147 99 E HN 0.611 nan 8.360 nan 0.000 0.414 100 S N 1.507 117.257 115.700 0.082 0.000 2.661 100 S HA 0.296 4.766 4.470 0.001 0.000 0.285 100 S C -1.203 173.483 174.600 0.143 0.000 1.138 100 S CA -0.723 57.540 58.200 0.104 0.000 0.855 100 S CB 1.028 64.298 63.200 0.118 0.000 1.136 100 S HN 0.581 nan 8.310 nan 0.000 0.484 101 D N 0.606 121.063 120.400 0.095 0.000 2.615 101 D HA 0.340 4.981 4.640 0.001 0.000 0.236 101 D C -0.442 175.890 176.300 0.053 0.000 1.233 101 D CA -0.316 53.731 54.000 0.079 0.000 0.829 101 D CB 0.245 41.076 40.800 0.052 0.000 1.024 101 D HN 0.330 nan 8.370 nan 0.000 0.490 102 D N 0.129 120.564 120.400 0.059 0.000 2.837 102 D HA 0.066 4.706 4.640 0.001 0.000 0.220 102 D C -0.015 176.231 176.300 -0.090 0.000 1.236 102 D CA -0.524 53.470 54.000 -0.011 0.000 0.838 102 D CB 2.058 42.848 40.800 -0.016 0.000 1.647 102 D HN -0.182 nan 8.370 nan 0.000 0.486 103 K N 2.386 122.627 120.400 -0.265 0.000 2.190 103 K HA 0.120 4.441 4.320 0.001 0.000 0.202 103 K C 0.754 177.072 176.600 -0.470 0.000 1.045 103 K CA 0.027 55.885 56.287 -0.716 0.000 0.976 103 K CB -0.151 31.927 32.500 -0.702 0.000 0.849 103 K HN 0.476 nan 8.250 nan 0.000 0.468 104 L N 2.618 123.688 121.223 -0.255 0.000 2.927 104 L HA -0.150 4.191 4.340 0.001 0.000 0.292 104 L C 1.040 177.846 176.870 -0.105 0.000 1.088 104 L CA 1.801 56.550 54.840 -0.152 0.000 0.969 104 L CB -1.971 40.032 42.059 -0.095 0.000 1.399 104 L HN 0.667 nan 8.230 nan 0.000 0.458 105 G N 3.369 112.115 108.800 -0.090 0.000 2.402 105 G HA2 -0.331 3.630 3.960 0.001 0.000 0.300 105 G HA3 -0.331 3.630 3.960 0.001 0.000 0.300 105 G C 1.011 175.920 174.900 0.015 0.000 0.987 105 G CA 0.677 45.758 45.100 -0.032 0.000 0.881 105 G HN 0.619 nan 8.290 nan 0.000 0.512 106 L N -0.286 120.957 121.223 0.034 0.000 2.127 106 L HA 0.151 4.491 4.340 0.001 0.000 0.203 106 L C 2.818 179.877 176.870 0.316 0.000 1.080 106 L CA 2.852 57.795 54.840 0.172 0.000 0.768 106 L CB -0.823 41.357 42.059 0.202 0.000 0.924 106 L HN 0.255 nan 8.230 nan 0.000 0.444 107 T N -0.144 114.584 114.554 0.290 0.000 2.622 107 T HA -0.220 4.131 4.350 0.001 0.000 0.266 107 T C 1.619 176.480 174.700 0.268 0.000 1.047 107 T CA 1.894 64.188 62.100 0.322 0.000 1.159 107 T CB -0.305 68.727 68.868 0.274 0.000 0.863 107 T HN 0.331 nan 8.240 nan 0.000 0.422 108 E N 1.057 121.356 120.200 0.165 0.000 2.187 108 E HA -0.149 4.201 4.350 0.001 0.000 0.199 108 E C 2.176 178.843 176.600 0.111 0.000 1.004 108 E CA 1.045 57.519 56.400 0.123 0.000 0.813 108 E CB -0.243 29.499 29.700 0.069 0.000 0.736 108 E HN 0.273 nan 8.360 nan 0.000 0.468 109 K N -0.195 120.251 120.400 0.076 0.000 2.032 109 K HA -0.106 4.215 4.320 0.001 0.000 0.209 109 K C 1.681 178.201 176.600 -0.133 0.000 1.048 109 K CA 1.294 57.529 56.287 -0.087 0.000 0.927 109 K CB -0.413 31.940 32.500 -0.245 0.000 0.712 109 K HN 0.153 nan 8.250 nan 0.000 0.441 110 F N 0.300 120.325 119.950 0.124 0.000 2.293 110 F HA -0.113 4.415 4.527 0.000 0.000 0.297 110 F C 2.372 178.377 175.800 0.341 0.000 1.089 110 F CA 1.378 59.500 58.000 0.204 0.000 1.377 110 F CB -0.845 38.291 39.000 0.226 0.000 1.051 110 F HN 0.103 nan 8.300 nan 0.000 0.511 111 T N -2.053 112.749 114.554 0.413 0.000 2.777 111 T HA -0.236 4.114 4.350 0.001 0.000 0.266 111 T C 1.852 176.709 174.700 0.261 0.000 1.040 111 T CA 1.310 63.620 62.100 0.350 0.000 1.141 111 T CB -0.569 68.435 68.868 0.227 0.000 0.868 111 T HN 0.150 nan 8.240 nan 0.000 0.444 112 Q N 0.891 120.792 119.800 0.168 0.000 2.061 112 Q HA -0.079 4.261 4.340 0.001 0.000 0.204 112 Q C 1.902 177.940 176.000 0.064 0.000 0.984 112 Q CA 1.644 57.502 55.803 0.092 0.000 0.846 112 Q CB -1.093 27.673 28.738 0.047 0.000 0.902 112 Q HN 0.571 nan 8.270 nan 0.000 0.421 113 F N -0.229 119.652 119.950 -0.114 0.000 2.087 113 F HA -0.246 4.281 4.527 0.000 0.000 0.299 113 F C 1.334 176.961 175.800 -0.287 0.000 1.100 113 F CA 1.789 59.627 58.000 -0.270 0.000 1.226 113 F CB -0.349 38.372 39.000 -0.465 0.000 0.983 113 F HN 0.181 nan 8.300 nan 0.000 0.479 114 F N -0.099 119.916 119.950 0.107 0.000 2.270 114 F HA 0.154 4.682 4.527 0.001 0.000 0.295 114 F C 2.487 178.258 175.800 -0.047 0.000 1.087 114 F CA 0.821 58.814 58.000 -0.012 0.000 1.365 114 F CB -1.432 37.646 39.000 0.130 0.000 1.056 114 F HN 0.042 nan 8.300 nan 0.000 0.506 115 A N -0.213 122.696 122.820 0.149 0.000 1.877 115 A HA -0.267 4.054 4.320 0.001 0.000 0.216 115 A C 2.196 179.785 177.584 0.008 0.000 1.186 115 A CA 1.824 53.908 52.037 0.078 0.000 0.620 115 A CB -1.035 18.011 19.000 0.075 0.000 0.822 115 A HN 0.419 nan 8.150 nan 0.000 0.443 116 Q N -0.447 119.329 119.800 -0.040 0.000 2.112 116 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 116 Q C 1.679 177.619 176.000 -0.100 0.000 0.987 116 Q CA 1.797 57.554 55.803 -0.077 0.000 0.858 116 Q CB -0.071 28.597 28.738 -0.116 0.000 0.905 116 Q HN 0.656 nan 8.270 nan 0.000 0.420 117 R N 0.022 120.427 120.500 -0.158 0.000 2.335 117 R HA 0.066 4.406 4.340 0.001 0.000 0.223 117 R C -0.114 176.162 176.300 -0.040 0.000 0.940 117 R CA 0.152 56.169 56.100 -0.139 0.000 1.086 117 R CB 0.233 30.372 30.300 -0.268 0.000 1.073 117 R HN 0.306 nan 8.270 nan 0.000 0.504 118 Q N 0.213 120.008 119.800 -0.009 0.000 2.453 118 Q HA -0.200 4.140 4.340 0.001 0.000 0.294 118 Q C -0.815 175.211 176.000 0.043 0.000 1.295 118 Q CA 0.678 56.494 55.803 0.022 0.000 0.853 118 Q CB -1.451 27.296 28.738 0.014 0.000 1.193 118 Q HN 0.469 nan 8.270 nan 0.000 0.461 119 I N 0.562 121.179 120.570 0.078 0.000 2.354 119 I HA 0.358 4.529 4.170 0.001 0.000 0.286 119 I C 1.064 177.207 176.117 0.043 0.000 1.007 119 I CA -0.542 60.808 61.300 0.083 0.000 1.167 119 I CB 1.476 39.604 38.000 0.214 0.000 1.320 119 I HN 0.142 nan 8.210 nan 0.000 0.458 120 G N 6.939 115.713 108.800 -0.043 0.000 2.432 120 G HA2 0.498 4.459 3.960 0.001 0.000 0.257 120 G HA3 0.498 4.459 3.960 0.001 0.000 0.257 120 G C -0.301 174.523 174.900 -0.125 0.000 1.238 120 G CA -0.552 44.511 45.100 -0.061 0.000 0.838 120 G HN 0.491 nan 8.290 nan 0.000 0.547 121 M N 1.807 121.359 119.600 -0.081 0.000 2.300 121 M HA 0.412 4.892 4.480 0.001 0.000 0.348 121 M C 1.038 177.298 176.300 -0.066 0.000 1.151 121 M CA -0.694 54.540 55.300 -0.109 0.000 1.046 121 M CB 2.276 34.837 32.600 -0.064 0.000 1.647 121 M HN 0.560 nan 8.290 nan 0.000 0.451 122 A N 1.646 124.421 122.820 -0.076 0.000 2.085 122 A HA 0.286 4.607 4.320 0.001 0.000 0.208 122 A C 0.530 178.107 177.584 -0.011 0.000 1.191 122 A CA 0.616 52.632 52.037 -0.034 0.000 0.799 122 A CB 0.298 19.275 19.000 -0.038 0.000 0.877 122 A HN 0.795 nan 8.150 nan 0.000 0.473 123 S N -1.394 114.290 115.700 -0.026 0.000 2.550 123 S HA 0.679 5.149 4.470 0.001 0.000 0.270 123 S C -1.344 173.242 174.600 -0.024 0.000 1.145 123 S CA -0.604 57.593 58.200 -0.004 0.000 0.852 123 S CB 1.423 64.626 63.200 0.007 0.000 1.119 123 S HN 1.090 nan 8.310 nan 0.000 0.465 124 L N 1.288 122.502 121.223 -0.015 0.000 2.526 124 L HA 0.836 5.176 4.340 0.001 0.000 0.263 124 L C -1.275 175.566 176.870 -0.048 0.000 0.943 124 L CA 0.117 54.940 54.840 -0.028 0.000 0.859 124 L CB 2.187 44.245 42.059 -0.001 0.000 1.313 124 L HN 1.141 nan 8.230 nan 0.000 0.406 125 S N 3.334 118.989 115.700 -0.075 0.000 2.557 125 S HA 0.976 5.446 4.470 0.001 0.000 0.291 125 S C -0.739 173.755 174.600 -0.175 0.000 1.116 125 S CA -0.082 58.053 58.200 -0.110 0.000 0.992 125 S CB 1.870 65.012 63.200 -0.096 0.000 1.028 125 S HN 1.367 nan 8.310 nan 0.000 0.484 126 A N 3.336 126.034 122.820 -0.204 0.000 2.651 126 A HA 0.689 5.009 4.320 0.001 0.000 0.290 126 A C -0.547 176.738 177.584 -0.499 0.000 1.185 126 A CA -0.669 51.127 52.037 -0.401 0.000 0.746 126 A CB 0.761 19.738 19.000 -0.038 0.000 1.213 126 A HN 0.981 nan 8.150 nan 0.000 0.429 127 Q N 0.372 119.689 119.800 -0.807 0.000 2.501 127 Q HA 0.746 5.086 4.340 0.001 0.000 0.288 127 Q C -0.641 175.127 176.000 -0.387 0.000 1.051 127 Q CA -0.767 54.799 55.803 -0.395 0.000 0.788 127 Q CB 1.436 30.062 28.738 -0.187 0.000 1.469 127 Q HN 0.584 nan 8.270 nan 0.000 0.416 128 T N -0.543 114.042 114.554 0.051 0.000 2.909 128 T HA 0.682 5.033 4.350 0.001 0.000 0.289 128 T C 0.139 174.793 174.700 -0.076 0.000 1.005 128 T CA -0.539 61.617 62.100 0.093 0.000 1.084 128 T CB 0.429 69.391 68.868 0.157 0.000 0.975 128 T HN 0.503 nan 8.240 nan 0.000 0.509 129 I N 2.258 122.737 120.570 -0.151 0.000 2.569 129 I HA 0.507 4.678 4.170 0.001 0.000 0.296 129 I C 0.409 176.463 176.117 -0.105 0.000 1.028 129 I CA -0.903 60.291 61.300 -0.176 0.000 1.082 129 I CB 2.383 40.177 38.000 -0.344 0.000 1.264 129 I HN 0.973 nan 8.210 nan 0.000 0.429 140 Q N 0.683 120.498 119.800 0.026 0.000 2.331 140 Q HA 0.398 4.739 4.340 0.001 0.000 0.267 140 Q C -1.579 174.463 176.000 0.070 0.000 1.006 140 Q CA -0.759 55.089 55.803 0.076 0.000 0.818 140 Q CB 2.073 30.874 28.738 0.105 0.000 1.276 140 Q HN 0.210 nan 8.270 nan 0.000 0.450 141 F N 3.445 123.412 119.950 0.029 0.000 2.404 141 F HA 0.260 4.787 4.527 0.000 0.000 0.358 141 F C -0.353 175.522 175.800 0.126 0.000 1.120 141 F CA -0.161 57.847 58.000 0.014 0.000 1.144 141 F CB 0.396 39.398 39.000 0.004 0.000 1.133 141 F HN 0.505 nan 8.300 nan 0.000 0.495 142 H N 6.275 125.028 119.070 -0.527 0.000 2.499 142 H HA 0.566 5.123 4.556 0.001 0.000 0.340 142 H C -0.577 174.306 175.328 -0.742 0.000 1.148 142 H CA -1.101 54.609 56.048 -0.564 0.000 1.215 142 H CB 2.087 31.610 29.762 -0.398 0.000 1.529 142 H HN 0.405 nan 8.280 nan 0.000 0.510 143 I N 2.041 122.244 120.570 -0.610 0.000 2.447 143 I HA 0.399 4.569 4.170 0.001 0.000 0.287 143 I C -0.555 175.257 176.117 -0.509 0.000 1.023 143 I CA -0.660 60.338 61.300 -0.503 0.000 1.083 143 I CB 1.735 39.467 38.000 -0.446 0.000 1.245 143 I HN 0.546 nan 8.210 nan 0.000 0.434 144 A N 8.084 130.738 122.820 -0.277 0.000 2.318 144 A HA 0.881 5.201 4.320 0.001 0.000 0.317 144 A C -0.781 176.750 177.584 -0.089 0.000 1.159 144 A CA -0.397 51.574 52.037 -0.110 0.000 0.799 144 A CB 0.854 19.889 19.000 0.058 0.000 1.194 144 A HN 0.688 nan 8.150 nan 0.000 0.479 145 I N 1.411 121.925 120.570 -0.094 0.000 2.582 145 I HA 0.375 4.545 4.170 0.001 0.000 0.292 145 I C -0.028 175.990 176.117 -0.165 0.000 1.066 145 I CA -0.450 60.776 61.300 -0.123 0.000 1.053 145 I CB 2.493 40.409 38.000 -0.140 0.000 1.241 145 I HN 0.555 nan 8.210 nan 0.000 0.421 146 S N 5.002 120.609 115.700 -0.155 0.000 2.498 146 S HA 0.830 5.301 4.470 0.001 0.000 0.324 146 S C -0.582 173.890 174.600 -0.214 0.000 1.071 146 S CA -0.323 57.781 58.200 -0.160 0.000 1.113 146 S CB 0.816 63.961 63.200 -0.091 0.000 0.976 146 S HN 0.685 nan 8.310 nan 0.000 0.462 147 A N 4.995 127.639 122.820 -0.294 0.000 2.386 147 A HA 0.923 5.244 4.320 0.001 0.000 0.308 147 A C -0.706 176.733 177.584 -0.242 0.000 1.128 147 A CA -0.939 50.900 52.037 -0.330 0.000 0.789 147 A CB 1.115 19.758 19.000 -0.595 0.000 1.325 147 A HN 0.713 nan 8.150 nan 0.000 0.437 148 R N 0.199 120.534 120.500 -0.275 0.000 2.514 148 R HA 0.621 4.961 4.340 0.001 0.000 0.301 148 R C -1.574 174.593 176.300 -0.222 0.000 0.962 148 R CA -0.604 55.293 56.100 -0.338 0.000 0.882 148 R CB 1.477 31.280 30.300 -0.828 0.000 1.143 148 R HN 0.389 nan 8.270 nan 0.000 0.452 149 V N 4.209 124.109 119.914 -0.024 0.000 2.482 149 V HA 0.096 4.217 4.120 0.001 0.000 0.295 149 V C -0.420 175.791 176.094 0.194 0.000 1.026 149 V CA -1.025 61.345 62.300 0.117 0.000 0.856 149 V CB 1.872 33.829 31.823 0.223 0.000 1.001 149 V HN 0.776 nan 8.190 nan 0.000 0.424 150 D N 3.374 123.887 120.400 0.188 0.000 2.384 150 D HA 0.063 4.703 4.640 0.001 0.000 0.244 150 D C 1.409 177.777 176.300 0.113 0.000 1.251 150 D CA 0.153 54.246 54.000 0.156 0.000 0.961 150 D CB 0.729 41.608 40.800 0.131 0.000 1.116 150 D HN 0.460 nan 8.370 nan 0.000 0.484 151 S N -1.402 114.322 115.700 0.040 0.000 2.507 151 S HA -0.014 4.456 4.470 0.001 0.000 0.235 151 S C 1.823 176.455 174.600 0.054 0.000 0.988 151 S CA 0.364 58.583 58.200 0.032 0.000 0.944 151 S CB -0.842 62.338 63.200 -0.033 0.000 0.762 151 S HN 0.706 nan 8.310 nan 0.000 0.526 152 G N 0.071 108.900 108.800 0.049 0.000 3.026 152 G HA2 0.121 4.081 3.960 0.001 0.000 0.208 152 G HA3 0.121 4.081 3.960 0.001 0.000 0.208 152 G C 0.293 175.222 174.900 0.048 0.000 1.169 152 G CA -0.118 45.005 45.100 0.039 0.000 0.788 152 G HN 0.575 nan 8.290 nan 0.000 0.533 153 C N 1.359 120.703 119.300 0.074 0.000 2.514 153 C HA 0.410 4.871 4.460 0.001 0.000 0.392 153 C C 0.497 175.516 174.990 0.049 0.000 1.294 153 C CA -1.308 57.754 59.018 0.074 0.000 1.957 153 C CB 0.057 27.866 27.740 0.115 0.000 2.541 153 C HN 0.387 nan 8.230 nan 0.000 0.569 154 N N 5.270 123.989 118.700 0.032 0.000 2.482 154 N HA 0.116 4.857 4.740 0.001 0.000 0.242 154 N C 0.981 176.490 175.510 -0.002 0.000 1.100 154 N CA 0.019 53.075 53.050 0.011 0.000 0.946 154 N CB 0.427 38.923 38.487 0.014 0.000 1.227 154 N HN 0.801 nan 8.380 nan 0.000 0.508 155 L N 2.826 124.006 121.223 -0.072 0.000 2.127 155 L HA -0.174 4.167 4.340 0.001 0.000 0.211 155 L C 2.397 179.218 176.870 -0.082 0.000 1.089 155 L CA 1.014 55.748 54.840 -0.178 0.000 0.757 155 L CB -0.253 41.498 42.059 -0.514 0.000 0.899 155 L HN 0.567 nan 8.230 nan 0.000 0.434 156 M N -0.391 119.179 119.600 -0.050 0.000 2.132 156 M HA -0.246 4.235 4.480 0.001 0.000 0.263 156 M C 2.390 178.722 176.300 0.054 0.000 1.065 156 M CA 1.784 57.085 55.300 0.000 0.000 1.122 156 M CB -0.075 32.522 32.600 -0.005 0.000 1.365 156 M HN 0.301 nan 8.290 nan 0.000 0.411 157 Q N 0.103 119.935 119.800 0.052 0.000 2.046 157 Q HA -0.228 4.113 4.340 0.001 0.000 0.200 157 Q C 2.035 178.116 176.000 0.134 0.000 0.975 157 Q CA 1.588 57.436 55.803 0.075 0.000 0.836 157 Q CB -0.228 28.540 28.738 0.050 0.000 0.896 157 Q HN 0.502 nan 8.270 nan 0.000 0.428 158 L N 1.102 122.417 121.223 0.153 0.000 2.043 158 L HA -0.250 4.090 4.340 0.001 0.000 0.212 158 L C 2.377 179.463 176.870 0.362 0.000 1.075 158 L CA 2.311 57.306 54.840 0.259 0.000 0.752 158 L CB -0.751 41.468 42.059 0.266 0.000 0.891 158 L HN 0.304 nan 8.230 nan 0.000 0.432 159 Q N -0.163 119.816 119.800 0.298 0.000 2.050 159 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 159 Q C 2.062 178.231 176.000 0.281 0.000 0.980 159 Q CA 2.207 58.205 55.803 0.325 0.000 0.840 159 Q CB -0.190 28.697 28.738 0.248 0.000 0.898 159 Q HN 0.681 nan 8.270 nan 0.000 0.424 160 E N 0.097 120.413 120.200 0.193 0.000 2.031 160 E HA -0.213 4.138 4.350 0.001 0.000 0.193 160 E C 2.032 178.720 176.600 0.148 0.000 0.994 160 E CA 1.429 57.912 56.400 0.137 0.000 0.800 160 E CB -0.160 29.596 29.700 0.093 0.000 0.752 160 E HN 0.521 nan 8.360 nan 0.000 0.447 161 E N 0.280 120.604 120.200 0.206 0.000 2.110 161 E HA -0.187 4.164 4.350 0.001 0.000 0.193 161 E C 1.930 178.671 176.600 0.235 0.000 0.988 161 E CA 0.793 57.337 56.400 0.238 0.000 0.804 161 E CB -0.211 29.670 29.700 0.302 0.000 0.745 161 E HN 0.193 nan 8.360 nan 0.000 0.458 162 F N 2.520 122.542 119.950 0.121 0.000 2.146 162 F HA -0.161 4.366 4.527 0.000 0.000 0.298 162 F C 1.661 177.367 175.800 -0.157 0.000 1.096 162 F CA 1.422 59.274 58.000 -0.246 0.000 1.275 162 F CB 0.008 38.965 39.000 -0.071 0.000 1.008 162 F HN -0.145 nan 8.300 nan 0.000 0.480 163 D N 0.417 120.759 120.400 -0.096 0.000 2.178 163 D HA -0.100 4.541 4.640 0.001 0.000 0.202 163 D C 2.339 178.525 176.300 -0.190 0.000 0.974 163 D CA 1.307 55.203 54.000 -0.173 0.000 0.841 163 D CB -0.443 40.359 40.800 0.004 0.000 0.953 163 D HN 0.402 nan 8.370 nan 0.000 0.478 164 A N 0.567 123.314 122.820 -0.122 0.000 1.968 164 A HA -0.086 4.234 4.320 0.001 0.000 0.217 164 A C 2.085 179.562 177.584 -0.177 0.000 1.169 164 A CA 0.600 52.575 52.037 -0.104 0.000 0.638 164 A CB -0.417 18.561 19.000 -0.037 0.000 0.812 164 A HN 0.208 nan 8.150 nan 0.000 0.446 165 L N -0.058 120.989 121.223 -0.294 0.000 1.988 165 L HA -0.153 4.188 4.340 0.001 0.000 0.207 165 L C 2.461 179.107 176.870 -0.373 0.000 1.071 165 L CA 2.322 56.921 54.840 -0.402 0.000 0.744 165 L CB -1.089 40.543 42.059 -0.711 0.000 0.893 165 L HN 0.441 nan 8.230 nan 0.000 0.433 166 C N -0.786 118.250 119.300 -0.440 0.000 2.413 166 C HA -0.175 4.285 4.460 0.001 0.000 0.277 166 C C 2.633 177.522 174.990 -0.168 0.000 1.265 166 C CA 1.449 60.301 59.018 -0.276 0.000 1.752 166 C CB -1.475 26.046 27.740 -0.366 0.000 1.998 166 C HN 0.645 nan 8.230 nan 0.000 0.489 167 T N 0.968 115.423 114.554 -0.165 0.000 2.777 167 T HA -0.089 4.261 4.350 0.001 0.000 0.266 167 T C 2.105 176.752 174.700 -0.089 0.000 1.040 167 T CA 1.616 63.654 62.100 -0.103 0.000 1.141 167 T CB -0.355 68.462 68.868 -0.085 0.000 0.868 167 T HN 0.652 nan 8.240 nan 0.000 0.444 168 A N 0.967 123.722 122.820 -0.109 0.000 1.969 168 A HA 0.105 4.426 4.320 0.001 0.000 0.218 168 A C 2.104 179.638 177.584 -0.083 0.000 1.169 168 A CA 1.039 53.021 52.037 -0.091 0.000 0.635 168 A CB -0.569 18.369 19.000 -0.102 0.000 0.810 168 A HN 0.501 nan 8.150 nan 0.000 0.445 169 L N -1.373 119.792 121.223 -0.096 0.000 2.529 169 L HA 0.071 4.411 4.340 0.001 0.000 0.223 169 L C 0.495 177.348 176.870 -0.029 0.000 1.113 169 L CA 0.508 55.312 54.840 -0.060 0.000 0.861 169 L CB -0.305 41.720 42.059 -0.056 0.000 1.012 169 L HN 0.459 nan 8.230 nan 0.000 0.461 170 D N 0.919 121.294 120.400 -0.041 0.000 2.746 170 D HA -0.147 4.494 4.640 0.001 0.000 0.241 170 D C -0.436 175.857 176.300 -0.011 0.000 1.140 170 D CA 0.766 54.749 54.000 -0.028 0.000 0.707 170 D CB -0.595 40.193 40.800 -0.020 0.000 1.034 170 D HN 0.178 nan 8.370 nan 0.000 0.423 171 V N -1.773 118.134 119.914 -0.012 0.000 3.126 171 V HA 0.743 4.863 4.120 0.001 0.000 0.314 171 V C -0.134 175.941 176.094 -0.031 0.000 1.138 171 V CA -0.959 61.342 62.300 0.002 0.000 1.034 171 V CB 1.953 33.807 31.823 0.051 0.000 1.075 171 V HN 0.218 nan 8.190 nan 0.000 0.442 172 Q N 0.552 120.328 119.800 -0.040 0.000 2.340 172 Q HA 0.694 5.034 4.340 0.001 0.000 0.259 172 Q C -0.247 175.724 176.000 -0.050 0.000 0.964 172 Q CA -0.037 55.741 55.803 -0.041 0.000 0.900 172 Q CB 1.192 29.916 28.738 -0.023 0.000 1.228 172 Q HN 1.299 nan 8.270 nan 0.000 0.449 173 G N 1.529 110.311 108.800 -0.031 0.000 2.533 173 G HA2 0.682 4.643 3.960 0.001 0.000 0.304 173 G HA3 0.682 4.643 3.960 0.001 0.000 0.304 173 G C -1.281 173.782 174.900 0.273 0.000 1.263 173 G CA -0.423 44.729 45.100 0.087 0.000 0.964 173 G HN 0.693 nan 8.290 nan 0.000 0.479 174 S N -0.686 115.244 115.700 0.383 0.000 2.607 174 S HA 0.799 5.270 4.470 0.001 0.000 0.273 174 S C -1.323 173.293 174.600 0.027 0.000 1.148 174 S CA -0.847 57.502 58.200 0.248 0.000 0.833 174 S CB 1.680 64.944 63.200 0.108 0.000 1.130 174 S HN 0.658 nan 8.310 nan 0.000 0.470 175 L N 1.783 122.927 121.223 -0.132 0.000 2.436 175 L HA 0.609 4.949 4.340 0.001 0.000 0.268 175 L C -1.157 175.440 176.870 -0.456 0.000 0.974 175 L CA -0.768 53.807 54.840 -0.442 0.000 0.826 175 L CB 2.130 43.804 42.059 -0.643 0.000 1.291 175 L HN 0.793 nan 8.230 nan 0.000 0.406 176 N N 2.303 120.704 118.700 -0.498 0.000 2.483 176 N HA 0.423 5.163 4.740 0.001 0.000 0.267 176 N C -1.376 173.875 175.510 -0.432 0.000 0.998 176 N CA -0.396 52.444 53.050 -0.350 0.000 0.918 176 N CB 0.779 39.162 38.487 -0.173 0.000 1.215 176 N HN 0.239 nan 8.380 nan 0.000 0.500 177 F N 3.915 123.808 119.950 -0.095 0.000 2.438 177 F HA 0.401 4.928 4.527 0.000 0.000 0.360 177 F C 0.508 176.283 175.800 -0.041 0.000 1.118 177 F CA -0.333 57.587 58.000 -0.133 0.000 1.164 177 F CB 0.323 39.141 39.000 -0.304 0.000 1.131 177 F HN 0.269 nan 8.300 nan 0.000 0.527 178 I N 3.716 124.386 120.570 0.166 0.000 2.406 178 I HA 0.269 4.439 4.170 0.001 0.000 0.290 178 I C -0.177 176.107 176.117 0.278 0.000 0.999 178 I CA -1.190 60.210 61.300 0.166 0.000 1.124 178 I CB 1.771 39.815 38.000 0.073 0.000 1.289 178 I HN 0.330 nan 8.210 nan 0.000 0.441 179 K N 5.737 126.296 120.400 0.264 0.000 2.249 179 K HA 0.298 4.619 4.320 0.001 0.000 0.280 179 K C -0.367 176.290 176.600 0.096 0.000 1.033 179 K CA -0.107 56.306 56.287 0.209 0.000 0.946 179 K CB 0.544 33.141 32.500 0.161 0.000 1.005 179 K HN 0.439 nan 8.250 nan 0.000 0.469 180 N N 0.000 118.727 118.700 0.045 0.000 1.763 180 N HA 0.000 4.740 4.740 0.001 0.000 0.220 180 N CA 0.000 53.069 53.050 0.032 0.000 0.885 180 N CB 0.000 38.510 38.487 0.039 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667