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 1cvj_1_C DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIKNLDKSI DATA SEQUENCE DNKALYDTFS AFGNILSCKV VCDENGSKGY GFVHFETQEA AERAIEKMNG DATA SEQUENCE MLLNDRKVFV GRFKSRKE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.806 177.584 0.370 0.000 1.274 11 A CA 0.000 52.238 52.037 0.335 0.000 0.836 11 A CB 0.000 19.137 19.000 0.228 0.000 0.831 12 S N 1.188 117.099 115.700 0.352 0.000 2.452 12 S HA 0.679 5.149 4.470 0.000 0.000 0.284 12 S C -0.211 174.583 174.600 0.324 0.000 1.171 12 S CA -0.111 58.260 58.200 0.286 0.000 1.064 12 S CB 0.623 63.945 63.200 0.203 0.000 0.967 12 S HN 0.401 nan 8.310 nan 0.000 0.484 13 L N 3.491 124.815 121.223 0.168 0.000 2.325 13 L HA 0.518 4.858 4.340 0.000 0.000 0.278 13 L C -0.649 176.282 176.870 0.101 0.000 1.023 13 L CA -1.031 53.817 54.840 0.014 0.000 0.811 13 L CB 1.091 43.016 42.059 -0.225 0.000 1.249 13 L HN 0.662 nan 8.230 nan 0.000 0.431 14 Y N 3.040 123.329 120.300 -0.019 0.000 2.330 14 Y HA 0.560 5.110 4.550 -0.000 0.000 0.336 14 Y C -0.880 174.961 175.900 -0.098 0.000 1.036 14 Y CA -0.735 57.346 58.100 -0.032 0.000 1.125 14 Y CB 1.688 40.152 38.460 0.007 0.000 1.194 14 Y HN 0.233 nan 8.280 nan 0.000 0.469 15 V N 7.839 127.313 119.914 -0.735 0.000 2.398 15 V HA 0.820 4.940 4.120 0.000 0.000 0.282 15 V C -0.255 175.405 176.094 -0.724 0.000 1.014 15 V CA 0.253 62.214 62.300 -0.565 0.000 0.838 15 V CB 0.457 32.098 31.823 -0.302 0.000 1.018 15 V HN 1.071 nan 8.190 nan 0.000 0.432 16 G N 3.376 111.725 108.800 -0.751 0.000 2.938 16 G HA2 0.596 4.556 3.960 0.000 0.000 0.258 16 G HA3 0.596 4.556 3.960 0.000 0.000 0.258 16 G C -0.348 174.513 174.900 -0.065 0.000 1.356 16 G CA -0.120 44.753 45.100 -0.379 0.000 1.052 16 G HN 0.742 nan 8.290 nan 0.000 0.550 17 D N -1.745 118.673 120.400 0.030 0.000 2.800 17 D HA -0.119 4.521 4.640 0.000 0.000 0.232 17 D C -0.131 176.197 176.300 0.046 0.000 1.137 17 D CA 0.452 54.483 54.000 0.053 0.000 0.718 17 D CB -1.059 39.784 40.800 0.072 0.000 1.084 17 D HN 0.102 nan 8.370 nan 0.000 0.432 18 L N 0.785 122.031 121.223 0.039 0.000 2.375 18 L HA 0.286 4.626 4.340 0.000 0.000 0.271 18 L C 0.946 177.868 176.870 0.087 0.000 1.107 18 L CA -0.347 54.528 54.840 0.058 0.000 0.806 18 L CB 0.922 43.000 42.059 0.030 0.000 1.146 18 L HN 0.160 nan 8.230 nan 0.000 0.447 19 H N 5.447 124.524 119.070 0.012 0.000 2.764 19 H HA 0.114 4.670 4.556 -0.000 0.000 0.341 19 H C -1.731 173.604 175.328 0.011 0.000 1.072 19 H CA -1.552 54.504 56.048 0.013 0.000 1.444 19 H CB 1.369 31.136 29.762 0.009 0.000 1.458 19 H HN 0.403 nan 8.280 nan 0.000 0.572 20 P HA -0.146 nan 4.420 nan 0.000 0.224 20 P C 0.225 177.642 177.300 0.195 0.000 1.142 20 P CA 1.090 64.248 63.100 0.096 0.000 0.778 20 P CB 0.495 32.188 31.700 -0.011 0.000 0.764 21 D N -1.050 119.588 120.400 0.396 0.000 2.389 21 D HA 0.053 4.693 4.640 0.000 0.000 0.206 21 D C 0.560 176.889 176.300 0.049 0.000 1.055 21 D CA -0.004 54.089 54.000 0.154 0.000 0.856 21 D CB 0.239 41.076 40.800 0.062 0.000 0.957 21 D HN 0.005 nan 8.370 nan 0.000 0.509 22 V N 2.280 122.233 119.914 0.066 0.000 2.617 22 V HA 0.071 4.191 4.120 0.000 0.000 0.304 22 V C 1.075 177.181 176.094 0.019 0.000 1.040 22 V CA 0.384 62.698 62.300 0.023 0.000 1.149 22 V CB 0.729 32.577 31.823 0.042 0.000 0.914 22 V HN 0.226 nan 8.190 nan 0.000 0.487 23 T N 0.762 115.323 114.554 0.012 0.000 2.949 23 T HA 0.424 4.774 4.350 0.000 0.000 0.287 23 T C 0.840 175.555 174.700 0.025 0.000 1.034 23 T CA -0.743 61.364 62.100 0.011 0.000 1.018 23 T CB 1.640 70.511 68.868 0.006 0.000 1.135 23 T HN 0.620 nan 8.240 nan 0.000 0.532 24 E N 0.384 120.595 120.200 0.017 0.000 2.118 24 E HA -0.144 4.206 4.350 0.000 0.000 0.195 24 E C 2.377 179.023 176.600 0.077 0.000 0.992 24 E CA 1.230 57.650 56.400 0.033 0.000 0.804 24 E CB -0.383 29.323 29.700 0.009 0.000 0.741 24 E HN 0.766 nan 8.360 nan 0.000 0.458 25 A N 1.139 123.989 122.820 0.051 0.000 1.877 25 A HA -0.210 4.110 4.320 0.000 0.000 0.216 25 A C 2.171 179.827 177.584 0.120 0.000 1.186 25 A CA 1.558 53.639 52.037 0.073 0.000 0.620 25 A CB -0.499 18.512 19.000 0.018 0.000 0.822 25 A HN 0.132 nan 8.150 nan 0.000 0.443 26 M N -0.670 118.971 119.600 0.068 0.000 2.149 26 M HA -0.101 4.379 4.480 0.000 0.000 0.261 26 M C 2.039 178.380 176.300 0.069 0.000 1.064 26 M CA 1.265 56.594 55.300 0.048 0.000 1.102 26 M CB -0.411 32.197 32.600 0.014 0.000 1.369 26 M HN 0.377 nan 8.290 nan 0.000 0.408 27 L N -1.743 119.551 121.223 0.117 0.000 2.056 27 L HA -0.209 4.131 4.340 0.000 0.000 0.207 27 L C 2.509 179.527 176.870 0.247 0.000 1.078 27 L CA 1.165 56.134 54.840 0.214 0.000 0.749 27 L CB -0.722 41.456 42.059 0.198 0.000 0.901 27 L HN 0.269 nan 8.230 nan 0.000 0.433 28 Y N 1.435 121.782 120.300 0.078 0.000 2.097 28 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 28 Y C 2.430 178.347 175.900 0.028 0.000 1.152 28 Y CA 2.004 60.127 58.100 0.039 0.000 1.136 28 Y CB -0.190 38.265 38.460 -0.008 0.000 0.975 28 Y HN 0.203 nan 8.280 nan 0.000 0.498 29 E N -0.205 120.032 120.200 0.061 0.000 2.153 29 E HA -0.240 4.110 4.350 0.000 0.000 0.194 29 E C 2.031 178.531 176.600 -0.167 0.000 0.988 29 E CA 1.340 57.713 56.400 -0.046 0.000 0.811 29 E CB -0.160 29.570 29.700 0.050 0.000 0.746 29 E HN 0.254 nan 8.360 nan 0.000 0.466 30 K N 0.714 120.999 120.400 -0.192 0.000 2.031 30 K HA -0.085 4.235 4.320 0.000 0.000 0.205 30 K C 1.493 177.782 176.600 -0.518 0.000 1.049 30 K CA 1.287 57.342 56.287 -0.388 0.000 0.939 30 K CB -0.181 31.992 32.500 -0.544 0.000 0.717 30 K HN 0.040 nan 8.250 nan 0.000 0.438 31 F N 0.130 120.007 119.950 -0.121 0.000 2.569 31 F HA 0.150 4.677 4.527 0.000 0.000 0.295 31 F C 2.486 178.228 175.800 -0.096 0.000 1.115 31 F CA 0.683 58.662 58.000 -0.034 0.000 1.450 31 F CB -0.692 38.318 39.000 0.016 0.000 1.107 31 F HN 0.032 nan 8.300 nan 0.000 0.563 32 S N 0.952 116.502 115.700 -0.250 0.000 2.389 32 S HA -0.183 4.287 4.470 0.000 0.000 0.231 32 S C -0.436 174.096 174.600 -0.114 0.000 1.052 32 S CA 1.796 59.760 58.200 -0.393 0.000 1.053 32 S CB -1.140 61.554 63.200 -0.842 0.000 0.886 32 S HN 0.137 nan 8.310 nan 0.000 0.456 33 P HA 0.064 nan 4.420 nan 0.000 0.221 33 P C 1.122 178.451 177.300 0.049 0.000 1.145 33 P CA 1.211 64.301 63.100 -0.018 0.000 0.795 33 P CB -0.183 31.489 31.700 -0.047 0.000 0.775 34 A N -1.059 121.846 122.820 0.142 0.000 2.119 34 A HA 0.423 4.743 4.320 0.000 0.000 0.217 34 A C 1.158 178.878 177.584 0.227 0.000 1.153 34 A CA 1.229 53.368 52.037 0.171 0.000 0.692 34 A CB -0.698 18.416 19.000 0.190 0.000 0.799 34 A HN 0.329 nan 8.150 nan 0.000 0.458 35 G N -1.590 107.389 108.800 0.299 0.000 2.345 35 G HA2 0.328 4.288 3.960 0.000 0.000 0.310 35 G HA3 0.328 4.288 3.960 0.000 0.000 0.310 35 G C -3.470 171.565 174.900 0.225 0.000 1.476 35 G CA -0.486 44.765 45.100 0.252 0.000 0.978 35 G HN 0.020 nan 8.290 nan 0.000 0.656 36 P HA 0.282 nan 4.420 nan 0.000 0.264 36 P C -0.091 177.217 177.300 0.013 0.000 1.183 36 P CA 0.278 63.421 63.100 0.072 0.000 0.763 36 P CB 0.756 32.502 31.700 0.076 0.000 0.807 37 I N 3.044 123.565 120.570 -0.083 0.000 2.498 37 I HA 0.131 4.301 4.170 0.000 0.000 0.301 37 I C 1.557 177.640 176.117 -0.056 0.000 0.984 37 I CA -0.767 60.417 61.300 -0.193 0.000 1.204 37 I CB 1.866 39.712 38.000 -0.255 0.000 1.362 37 I HN 0.242 nan 8.210 nan 0.000 0.471 38 L N 3.908 125.096 121.223 -0.059 0.000 2.316 38 L HA 0.231 4.571 4.340 0.000 0.000 0.207 38 L C 0.479 177.336 176.870 -0.021 0.000 1.070 38 L CA 1.002 55.834 54.840 -0.015 0.000 0.820 38 L CB 0.089 42.153 42.059 0.007 0.000 0.992 38 L HN 0.828 nan 8.230 nan 0.000 0.466 39 S N -1.455 114.221 115.700 -0.039 0.000 2.680 39 S HA 0.506 4.976 4.470 0.000 0.000 0.284 39 S C -1.334 173.247 174.600 -0.033 0.000 1.055 39 S CA -1.007 57.178 58.200 -0.026 0.000 0.849 39 S CB 0.557 63.745 63.200 -0.020 0.000 1.068 39 S HN -0.066 nan 8.310 nan 0.000 0.453 40 I N 1.456 122.019 120.570 -0.012 0.000 2.545 40 I HA 0.661 4.831 4.170 0.000 0.000 0.292 40 I C -0.039 176.079 176.117 0.002 0.000 1.040 40 I CA -0.451 60.843 61.300 -0.009 0.000 1.068 40 I CB 1.998 40.011 38.000 0.021 0.000 1.251 40 I HN 0.948 nan 8.210 nan 0.000 0.424 41 R N 4.559 125.067 120.500 0.012 0.000 2.564 41 R HA 0.656 4.996 4.340 0.000 0.000 0.284 41 R C -2.166 174.106 176.300 -0.047 0.000 1.031 41 R CA -0.436 55.670 56.100 0.010 0.000 0.904 41 R CB 2.517 32.852 30.300 0.059 0.000 1.199 41 R HN 0.411 nan 8.270 nan 0.000 0.443 42 V N 4.368 124.232 119.914 -0.083 0.000 2.370 42 V HA 0.304 4.424 4.120 0.000 0.000 0.283 42 V C 0.007 175.990 176.094 -0.185 0.000 1.023 42 V CA -0.706 61.496 62.300 -0.163 0.000 0.857 42 V CB 1.452 33.217 31.823 -0.098 0.000 0.985 42 V HN 0.811 nan 8.190 nan 0.000 0.443 43 C N 6.767 125.848 119.300 -0.366 0.000 2.566 43 C HA 0.497 4.957 4.460 0.000 0.000 0.393 43 C C 0.764 175.672 174.990 -0.136 0.000 1.309 43 C CA -0.711 58.132 59.018 -0.291 0.000 1.801 43 C CB -1.066 26.323 27.740 -0.586 0.000 2.493 43 C HN 0.802 nan 8.230 nan 0.000 0.575 44 R N 1.309 121.780 120.500 -0.048 0.000 2.778 44 R HA 0.380 4.720 4.340 0.000 0.000 0.277 44 R C -0.639 175.674 176.300 0.023 0.000 0.977 44 R CA -0.753 55.343 56.100 -0.006 0.000 0.950 44 R CB 1.354 31.649 30.300 -0.008 0.000 1.165 44 R HN 0.749 nan 8.270 nan 0.000 0.474 45 D N 1.394 121.814 120.400 0.033 0.000 2.525 45 D HA -0.111 4.529 4.640 0.000 0.000 0.235 45 D C 1.255 177.572 176.300 0.029 0.000 1.137 45 D CA 0.356 54.379 54.000 0.038 0.000 0.868 45 D CB 0.836 41.656 40.800 0.034 0.000 1.180 45 D HN 0.440 nan 8.370 nan 0.000 0.465 46 M N 3.430 123.049 119.600 0.031 0.000 2.088 46 M HA -0.196 4.284 4.480 0.000 0.000 0.256 46 M C 1.450 177.761 176.300 0.018 0.000 1.071 46 M CA 1.723 57.038 55.300 0.025 0.000 1.097 46 M CB -0.069 32.546 32.600 0.026 0.000 1.315 46 M HN 0.713 nan 8.290 nan 0.000 0.406 47 I N -3.513 117.067 120.570 0.018 0.000 3.616 47 I HA 0.074 4.244 4.170 0.000 0.000 0.296 47 I C 2.031 178.156 176.117 0.013 0.000 1.226 47 I CA 1.383 62.692 61.300 0.014 0.000 1.394 47 I CB -2.027 35.981 38.000 0.013 0.000 1.171 47 I HN 0.329 nan 8.210 nan 0.000 0.442 48 T N -1.148 113.415 114.554 0.015 0.000 3.088 48 T HA 0.106 4.456 4.350 0.000 0.000 0.259 48 T C 1.079 175.788 174.700 0.014 0.000 1.122 48 T CA 0.058 62.167 62.100 0.015 0.000 1.095 48 T CB -0.145 68.733 68.868 0.016 0.000 0.930 48 T HN 0.353 nan 8.240 nan 0.000 0.508 49 R N -0.010 120.498 120.500 0.015 0.000 4.000 49 R HA -0.153 4.187 4.340 0.000 0.000 0.362 49 R C 0.318 176.626 176.300 0.014 0.000 1.183 49 R CA 0.758 56.865 56.100 0.012 0.000 1.011 49 R CB -2.257 28.048 30.300 0.008 0.000 1.501 49 R HN 0.621 nan 8.270 nan 0.000 0.553 50 R N 2.076 122.588 120.500 0.019 0.000 2.522 50 R HA 0.096 4.436 4.340 0.000 0.000 0.284 50 R C 0.173 176.487 176.300 0.024 0.000 1.032 50 R CA 0.549 56.662 56.100 0.022 0.000 1.049 50 R CB 0.578 30.892 30.300 0.024 0.000 0.956 50 R HN 0.147 nan 8.270 nan 0.000 0.422 51 S N 3.837 119.551 115.700 0.023 0.000 2.552 51 S HA 0.004 4.474 4.470 0.000 0.000 0.289 51 S C 1.287 175.914 174.600 0.046 0.000 1.304 51 S CA -0.384 57.828 58.200 0.020 0.000 1.063 51 S CB 0.386 63.600 63.200 0.022 0.000 0.848 51 S HN 0.649 nan 8.310 nan 0.000 0.499 52 L N 4.537 125.800 121.223 0.068 0.000 2.612 52 L HA 0.255 4.595 4.340 0.000 0.000 0.230 52 L C 1.896 178.905 176.870 0.232 0.000 1.140 52 L CA 0.319 55.258 54.840 0.166 0.000 0.896 52 L CB -0.975 41.257 42.059 0.288 0.000 1.065 52 L HN 1.049 nan 8.230 nan 0.000 0.447 53 G N 0.290 109.175 108.800 0.141 0.000 2.159 53 G HA2 -0.322 3.638 3.960 0.000 0.000 0.256 53 G HA3 -0.322 3.638 3.960 0.000 0.000 0.256 53 G C 0.050 175.056 174.900 0.177 0.000 0.977 53 G CA 0.464 45.643 45.100 0.132 0.000 0.652 53 G HN 0.563 nan 8.290 nan 0.000 0.531 54 Y N -2.658 117.576 120.300 -0.110 0.000 2.655 54 Y HA 0.828 5.378 4.550 -0.000 0.000 0.336 54 Y C -0.232 175.491 175.900 -0.296 0.000 1.154 54 Y CA -0.982 56.956 58.100 -0.270 0.000 1.055 54 Y CB 0.856 39.147 38.460 -0.282 0.000 1.295 54 Y HN 1.067 nan 8.280 nan 0.000 0.465 55 A N 0.786 123.308 122.820 -0.497 0.000 2.593 55 A HA 0.784 5.104 4.320 0.000 0.000 0.290 55 A C -2.546 174.744 177.584 -0.490 0.000 1.126 55 A CA -0.922 50.812 52.037 -0.505 0.000 0.695 55 A CB 1.261 20.104 19.000 -0.263 0.000 1.290 55 A HN 0.701 nan 8.150 nan 0.000 0.414 56 Y N -0.412 119.794 120.300 -0.157 0.000 2.364 56 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 56 Y C -0.133 175.686 175.900 -0.136 0.000 0.975 56 Y CA -0.696 57.355 58.100 -0.082 0.000 1.089 56 Y CB 2.283 40.730 38.460 -0.022 0.000 1.192 56 Y HN 0.391 nan 8.280 nan 0.000 0.454 57 V N 3.720 123.631 119.914 -0.006 0.000 2.531 57 V HA 0.407 4.527 4.120 0.000 0.000 0.301 57 V C -1.149 174.933 176.094 -0.021 0.000 1.034 57 V CA -1.230 60.988 62.300 -0.137 0.000 0.865 57 V CB 1.808 33.369 31.823 -0.436 0.000 0.995 57 V HN 0.786 nan 8.190 nan 0.000 0.424 58 N N 4.411 123.089 118.700 -0.037 0.000 2.443 58 N HA 0.638 5.378 4.740 0.000 0.000 0.269 58 N C -0.974 174.539 175.510 0.006 0.000 0.985 58 N CA -0.473 52.612 53.050 0.058 0.000 0.921 58 N CB 1.548 40.061 38.487 0.043 0.000 1.195 58 N HN 0.427 nan 8.380 nan 0.000 0.492 59 F N 0.847 120.810 119.950 0.022 0.000 2.368 59 F HA 0.229 4.756 4.527 -0.000 0.000 0.308 59 F C 1.975 177.800 175.800 0.043 0.000 1.198 59 F CA -0.228 57.791 58.000 0.031 0.000 1.130 59 F CB 0.833 39.854 39.000 0.036 0.000 1.300 59 F HN 0.460 nan 8.300 nan 0.000 0.537 60 Q N -0.711 119.233 119.800 0.241 0.000 2.165 60 Q HA 0.008 4.348 4.340 0.000 0.000 0.197 60 Q C -0.175 175.917 176.000 0.153 0.000 0.952 60 Q CA 0.712 56.603 55.803 0.147 0.000 0.848 60 Q CB 0.198 29.000 28.738 0.106 0.000 0.931 60 Q HN 0.380 nan 8.270 nan 0.000 0.470 61 Q N 0.631 120.543 119.800 0.186 0.000 2.314 61 Q HA 0.157 4.497 4.340 0.000 0.000 0.259 61 Q C -1.866 174.207 176.000 0.123 0.000 0.951 61 Q CA -2.181 53.698 55.803 0.125 0.000 0.909 61 Q CB 1.262 30.057 28.738 0.095 0.000 1.236 61 Q HN 0.079 nan 8.270 nan 0.000 0.444 62 P HA -0.224 nan 4.420 nan 0.000 0.217 62 P C 0.724 178.088 177.300 0.107 0.000 1.148 62 P CA 1.493 64.666 63.100 0.122 0.000 0.828 62 P CB 0.344 32.080 31.700 0.060 0.000 0.783 63 A N 0.389 123.243 122.820 0.056 0.000 1.933 63 A HA -0.183 4.137 4.320 0.000 0.000 0.218 63 A C 2.017 179.579 177.584 -0.037 0.000 1.175 63 A CA 1.894 53.949 52.037 0.030 0.000 0.628 63 A CB -1.140 17.873 19.000 0.021 0.000 0.814 63 A HN 0.078 nan 8.150 nan 0.000 0.444 64 D N 0.131 120.483 120.400 -0.080 0.000 2.144 64 D HA -0.025 4.615 4.640 0.000 0.000 0.200 64 D C 2.210 178.081 176.300 -0.715 0.000 0.978 64 D CA 1.413 55.263 54.000 -0.251 0.000 0.833 64 D CB -0.365 40.396 40.800 -0.064 0.000 0.961 64 D HN 0.429 nan 8.370 nan 0.000 0.470 65 A N 0.991 123.399 122.820 -0.687 0.000 1.873 65 A HA -0.196 4.124 4.320 0.000 0.000 0.215 65 A C 2.123 179.418 177.584 -0.482 0.000 1.186 65 A CA 1.725 53.263 52.037 -0.832 0.000 0.616 65 A CB -0.662 18.215 19.000 -0.204 0.000 0.823 65 A HN 0.269 nan 8.150 nan 0.000 0.442 66 E N -0.172 119.963 120.200 -0.108 0.000 2.130 66 E HA -0.288 4.062 4.350 0.000 0.000 0.196 66 E C 2.196 178.721 176.600 -0.126 0.000 0.998 66 E CA 1.503 57.906 56.400 0.005 0.000 0.806 66 E CB -0.159 29.703 29.700 0.269 0.000 0.738 66 E HN 0.606 nan 8.360 nan 0.000 0.459 67 R N 0.135 120.537 120.500 -0.163 0.000 2.070 67 R HA -0.142 4.198 4.340 0.000 0.000 0.233 67 R C 2.317 178.511 176.300 -0.176 0.000 1.137 67 R CA 1.544 57.559 56.100 -0.142 0.000 0.945 67 R CB -0.423 29.799 30.300 -0.129 0.000 0.845 67 R HN 0.212 nan 8.270 nan 0.000 0.430 68 A N 1.713 124.375 122.820 -0.264 0.000 1.883 68 A HA -0.186 4.134 4.320 0.000 0.000 0.217 68 A C 2.241 179.739 177.584 -0.143 0.000 1.186 68 A CA 1.525 53.475 52.037 -0.145 0.000 0.624 68 A CB -0.882 18.073 19.000 -0.076 0.000 0.822 68 A HN 0.500 nan 8.150 nan 0.000 0.444 69 L N -0.255 120.803 121.223 -0.275 0.000 1.990 69 L HA -0.199 4.141 4.340 0.000 0.000 0.213 69 L C 0.996 177.701 176.870 -0.276 0.000 1.072 69 L CA 2.467 57.104 54.840 -0.339 0.000 0.755 69 L CB -0.397 41.321 42.059 -0.569 0.000 0.889 69 L HN 0.447 nan 8.230 nan 0.000 0.432 70 D N -0.874 119.400 120.400 -0.210 0.000 3.057 70 D HA 0.074 4.714 4.640 0.000 0.000 0.246 70 D C 0.498 176.714 176.300 -0.140 0.000 1.238 70 D CA 0.433 54.336 54.000 -0.162 0.000 0.949 70 D CB 0.199 40.957 40.800 -0.070 0.000 1.086 70 D HN 0.306 nan 8.370 nan 0.000 0.487 71 T N -0.765 113.692 114.554 -0.162 0.000 3.538 71 T HA 0.041 4.391 4.350 0.000 0.000 0.291 71 T C 0.904 175.530 174.700 -0.123 0.000 0.851 71 T CA -0.061 61.967 62.100 -0.119 0.000 0.957 71 T CB -0.400 68.413 68.868 -0.092 0.000 1.163 71 T HN 0.182 nan 8.240 nan 0.000 0.624 72 M N 1.679 121.199 119.600 -0.134 0.000 2.356 72 M HA 0.383 4.863 4.480 0.000 0.000 0.262 72 M C 0.134 176.342 176.300 -0.154 0.000 1.097 72 M CA -0.201 55.014 55.300 -0.142 0.000 0.991 72 M CB 0.416 32.913 32.600 -0.172 0.000 1.450 72 M HN 0.039 nan 8.290 nan 0.000 0.495 73 N N 0.546 119.093 118.700 -0.255 0.000 2.492 73 N HA 0.087 4.827 4.740 0.000 0.000 0.260 73 N C 0.472 175.764 175.510 -0.364 0.000 1.215 73 N CA 0.926 53.696 53.050 -0.465 0.000 0.923 73 N CB 0.335 38.304 38.487 -0.863 0.000 1.092 73 N HN 0.344 nan 8.380 nan 0.000 0.448 74 F N -2.256 117.657 119.950 -0.061 0.000 2.548 74 F HA -0.407 4.120 4.527 0.000 0.000 0.640 74 F C 0.450 176.222 175.800 -0.048 0.000 0.495 74 F CA 0.922 58.892 58.000 -0.050 0.000 0.893 74 F CB -1.425 37.536 39.000 -0.064 0.000 1.722 74 F HN 0.442 nan 8.300 nan 0.000 0.261 75 D N 2.911 123.372 120.400 0.101 0.000 2.449 75 D HA 0.381 5.021 4.640 0.000 0.000 0.236 75 D C 0.221 176.528 176.300 0.012 0.000 1.149 75 D CA -0.156 53.863 54.000 0.032 0.000 0.878 75 D CB 0.681 41.463 40.800 -0.029 0.000 1.198 75 D HN 0.089 nan 8.370 nan 0.000 0.446 76 V N 1.551 121.468 119.914 0.006 0.000 3.096 76 V HA 0.183 4.303 4.120 0.000 0.000 0.306 76 V C 0.729 176.811 176.094 -0.021 0.000 1.088 76 V CA -0.142 62.160 62.300 0.003 0.000 1.129 76 V CB 0.175 32.000 31.823 0.003 0.000 1.014 76 V HN 0.533 nan 8.190 nan 0.000 0.486 77 I N 2.627 123.193 120.570 -0.007 0.000 2.586 77 I HA 0.282 4.452 4.170 0.000 0.000 0.281 77 I C 0.007 176.115 176.117 -0.015 0.000 1.145 77 I CA -0.597 60.690 61.300 -0.021 0.000 1.073 77 I CB 1.431 39.425 38.000 -0.010 0.000 1.238 77 I HN 0.684 nan 8.210 nan 0.000 0.461 78 K N 4.219 124.587 120.400 -0.053 0.000 3.150 78 K HA -0.240 4.080 4.320 0.000 0.000 0.267 78 K C 0.888 177.473 176.600 -0.026 0.000 1.028 78 K CA 0.756 56.976 56.287 -0.112 0.000 0.753 78 K CB -1.069 31.269 32.500 -0.271 0.000 1.288 78 K HN 1.236 nan 8.250 nan 0.000 0.473 79 G N -0.640 108.168 108.800 0.012 0.000 2.579 79 G HA2 -0.324 3.636 3.960 0.000 0.000 0.222 79 G HA3 -0.324 3.636 3.960 0.000 0.000 0.222 79 G C -0.177 174.763 174.900 0.065 0.000 1.201 79 G CA 0.500 45.632 45.100 0.054 0.000 0.710 79 G HN 0.215 nan 8.290 nan 0.000 0.516 80 K N 2.395 122.850 120.400 0.092 0.000 2.201 80 K HA 0.610 4.930 4.320 0.000 0.000 0.278 80 K C -2.610 174.028 176.600 0.063 0.000 1.027 80 K CA -2.219 54.114 56.287 0.077 0.000 0.909 80 K CB 1.381 33.936 32.500 0.092 0.000 1.062 80 K HN 0.155 nan 8.250 nan 0.000 0.465 81 P HA 0.004 nan 4.420 nan 0.000 0.276 81 P C -0.586 176.775 177.300 0.102 0.000 1.253 81 P CA -0.623 62.531 63.100 0.089 0.000 0.766 81 P CB 0.494 32.259 31.700 0.108 0.000 0.845 82 V N 2.105 122.066 119.914 0.078 0.000 2.843 82 V HA 0.239 4.359 4.120 0.000 0.000 0.305 82 V C 0.529 176.661 176.094 0.062 0.000 1.065 82 V CA -0.283 62.053 62.300 0.058 0.000 1.116 82 V CB 0.332 32.193 31.823 0.064 0.000 0.968 82 V HN 0.434 nan 8.190 nan 0.000 0.487 83 R N 3.769 124.293 120.500 0.039 0.000 2.287 83 R HA 0.583 4.923 4.340 0.000 0.000 0.316 83 R C -0.861 175.435 176.300 -0.007 0.000 1.050 83 R CA -0.518 55.614 56.100 0.054 0.000 0.983 83 R CB 0.602 30.988 30.300 0.142 0.000 1.140 83 R HN 0.869 nan 8.270 nan 0.000 0.528 84 I N 6.144 126.650 120.570 -0.107 0.000 2.396 84 I HA 0.393 4.563 4.170 0.000 0.000 0.292 84 I C 0.271 176.318 176.117 -0.117 0.000 0.999 84 I CA -0.553 60.674 61.300 -0.121 0.000 1.310 84 I CB 1.451 39.346 38.000 -0.175 0.000 1.404 84 I HN 0.563 nan 8.210 nan 0.000 0.496 85 M N 3.229 122.801 119.600 -0.047 0.000 2.603 85 M HA 0.457 4.937 4.480 0.000 0.000 0.275 85 M C -1.949 174.306 176.300 -0.075 0.000 1.226 85 M CA -0.856 54.395 55.300 -0.081 0.000 0.870 85 M CB 1.482 34.104 32.600 0.036 0.000 1.716 85 M HN 0.337 nan 8.290 nan 0.000 0.482 86 W N 1.385 122.714 121.300 0.049 0.000 2.209 86 W HA 0.359 5.019 4.660 0.000 0.000 0.344 86 W C 1.017 177.584 176.519 0.081 0.000 1.285 86 W CA 0.506 57.885 57.345 0.055 0.000 1.267 86 W CB 0.431 29.905 29.460 0.023 0.000 1.167 86 W HN 0.728 nan 8.180 nan 0.000 0.574 87 S N 2.240 118.186 115.700 0.410 0.000 2.549 87 S HA 0.114 4.584 4.470 0.000 0.000 0.286 87 S C -0.371 174.357 174.600 0.213 0.000 1.314 87 S CA -0.012 58.389 58.200 0.334 0.000 1.062 87 S CB 0.661 64.083 63.200 0.370 0.000 0.865 87 S HN 0.406 nan 8.310 nan 0.000 0.498 88 Q N 3.245 123.122 119.800 0.128 0.000 2.795 88 Q HA 0.298 4.638 4.340 0.000 0.000 0.220 88 Q C -0.305 175.707 176.000 0.020 0.000 0.795 88 Q CA -0.186 55.648 55.803 0.052 0.000 0.875 88 Q CB 0.331 29.073 28.738 0.007 0.000 1.467 88 Q HN 0.802 nan 8.270 nan 0.000 0.449 89 R N 0.993 121.529 120.500 0.060 0.000 2.299 89 R HA 0.143 4.483 4.340 0.000 0.000 0.197 89 R C -0.028 176.281 176.300 0.014 0.000 0.971 89 R CA 0.247 56.383 56.100 0.060 0.000 1.030 89 R CB 0.490 30.859 30.300 0.114 0.000 0.932 89 R HN 0.388 nan 8.270 nan 0.000 0.477 90 D N 2.146 122.546 120.400 -0.000 0.000 2.365 90 D HA 0.057 4.697 4.640 0.000 0.000 0.237 90 D C -1.650 174.631 176.300 -0.031 0.000 1.190 90 D CA -2.230 51.764 54.000 -0.009 0.000 0.867 90 D CB 1.439 42.235 40.800 -0.006 0.000 1.050 90 D HN 0.010 nan 8.370 nan 0.000 0.491 91 P HA -0.030 nan 4.420 nan 0.000 0.256 91 P C 1.038 178.318 177.300 -0.032 0.000 1.335 91 P CA 0.080 63.147 63.100 -0.054 0.000 0.808 91 P CB 0.054 31.719 31.700 -0.058 0.000 1.305 92 S N -0.049 115.640 115.700 -0.018 0.000 2.370 92 S HA -0.162 4.308 4.470 0.000 0.000 0.226 92 S C 1.933 176.539 174.600 0.011 0.000 1.033 92 S CA 0.724 58.923 58.200 -0.001 0.000 1.011 92 S CB -1.425 61.777 63.200 0.002 0.000 0.852 92 S HN 0.154 nan 8.310 nan 0.000 0.457 93 L N 0.578 121.801 121.223 0.000 0.000 2.179 93 L HA 0.098 4.438 4.340 0.000 0.000 0.208 93 L C 3.013 179.937 176.870 0.091 0.000 1.096 93 L CA 0.935 55.795 54.840 0.033 0.000 0.779 93 L CB -0.217 41.818 42.059 -0.040 0.000 0.922 93 L HN 0.345 nan 8.230 nan 0.000 0.443 94 R N -0.365 120.137 120.500 0.005 0.000 2.093 94 R HA -0.157 4.183 4.340 0.000 0.000 0.224 94 R C 2.197 178.479 176.300 -0.029 0.000 1.101 94 R CA 0.869 56.961 56.100 -0.015 0.000 0.979 94 R CB -0.051 30.189 30.300 -0.100 0.000 0.877 94 R HN 0.228 nan 8.270 nan 0.000 0.441 95 K N 0.973 121.368 120.400 -0.008 0.000 2.103 95 K HA -0.058 4.262 4.320 0.000 0.000 0.204 95 K C 1.312 177.940 176.600 0.047 0.000 1.052 95 K CA 1.521 57.816 56.287 0.012 0.000 0.945 95 K CB 0.104 32.610 32.500 0.010 0.000 0.722 95 K HN 0.104 nan 8.250 nan 0.000 0.443 96 S N -0.074 115.658 115.700 0.054 0.000 2.677 96 S HA 0.126 4.596 4.470 0.000 0.000 0.246 96 S C 0.927 175.577 174.600 0.084 0.000 1.005 96 S CA 0.009 58.253 58.200 0.072 0.000 1.062 96 S CB -0.029 63.209 63.200 0.065 0.000 0.778 96 S HN 0.383 nan 8.310 nan 0.000 0.461 97 G N 1.904 110.732 108.800 0.046 0.000 2.228 97 G HA2 -0.289 3.671 3.960 0.000 0.000 0.291 97 G HA3 -0.289 3.671 3.960 0.000 0.000 0.291 97 G C 1.093 175.950 174.900 -0.070 0.000 0.727 97 G CA 0.737 45.776 45.100 -0.102 0.000 0.835 97 G HN 1.259 nan 8.290 nan 0.000 0.470 98 V N -1.893 118.061 119.914 0.066 0.000 2.231 98 V HA -0.091 4.029 4.120 0.000 0.000 0.250 98 V C 2.413 178.548 176.094 0.068 0.000 1.058 98 V CA 2.455 64.806 62.300 0.084 0.000 1.022 98 V CB -0.982 30.909 31.823 0.113 0.000 0.640 98 V HN 0.562 nan 8.190 nan 0.000 0.445 99 G N 0.569 109.445 108.800 0.126 0.000 3.314 99 G HA2 0.105 4.065 3.960 0.000 0.000 0.238 99 G HA3 0.105 4.065 3.960 0.000 0.000 0.238 99 G C 0.280 175.212 174.900 0.054 0.000 1.184 99 G CA 0.024 45.226 45.100 0.170 0.000 0.806 99 G HN 0.554 nan 8.290 nan 0.000 0.536 100 N N 1.362 119.849 118.700 -0.355 0.000 2.408 100 N HA 0.326 5.066 4.740 0.000 0.000 0.257 100 N C 0.306 175.842 175.510 0.042 0.000 1.064 100 N CA -0.577 52.212 53.050 -0.434 0.000 0.952 100 N CB 0.567 38.498 38.487 -0.927 0.000 1.093 100 N HN 0.355 nan 8.380 nan 0.000 0.490 101 I N -0.696 119.960 120.570 0.144 0.000 2.924 101 I HA 0.641 4.811 4.170 0.000 0.000 0.316 101 I C -0.813 175.528 176.117 0.373 0.000 1.014 101 I CA -1.028 60.413 61.300 0.234 0.000 1.106 101 I CB 1.364 39.462 38.000 0.163 0.000 1.311 101 I HN 0.268 nan 8.210 nan 0.000 0.502 102 F N 4.596 124.656 119.950 0.184 0.000 2.482 102 F HA 0.683 5.210 4.527 -0.000 0.000 0.331 102 F C -1.048 174.768 175.800 0.027 0.000 1.115 102 F CA -0.924 57.194 58.000 0.197 0.000 0.955 102 F CB 1.392 40.562 39.000 0.284 0.000 1.136 102 F HN 0.215 nan 8.300 nan 0.000 0.452 103 I N 5.733 125.875 120.570 -0.713 0.000 2.436 103 I HA 0.452 4.622 4.170 0.000 0.000 0.289 103 I C -0.666 175.052 176.117 -0.666 0.000 1.010 103 I CA -0.825 60.180 61.300 -0.492 0.000 1.098 103 I CB 1.499 39.300 38.000 -0.332 0.000 1.266 103 I HN 0.626 nan 8.210 nan 0.000 0.434 104 K N 4.555 124.793 120.400 -0.271 0.000 2.340 104 K HA 0.447 4.767 4.320 0.000 0.000 0.244 104 K C -0.489 176.129 176.600 0.029 0.000 0.973 104 K CA -0.593 55.634 56.287 -0.101 0.000 0.828 104 K CB 1.409 34.013 32.500 0.173 0.000 1.226 104 K HN 0.625 nan 8.250 nan 0.000 0.437 105 N N 1.155 119.883 118.700 0.047 0.000 2.756 105 N HA -0.192 4.548 4.740 0.000 0.000 0.248 105 N C -0.929 174.600 175.510 0.031 0.000 1.062 105 N CA 0.625 53.706 53.050 0.050 0.000 0.696 105 N CB -1.806 36.723 38.487 0.070 0.000 0.946 105 N HN 0.464 nan 8.380 nan 0.000 0.548 106 L N -0.136 121.091 121.223 0.007 0.000 2.371 106 L HA 0.331 4.671 4.340 0.000 0.000 0.272 106 L C 1.756 178.626 176.870 0.000 0.000 1.124 106 L CA 0.383 55.221 54.840 -0.004 0.000 0.816 106 L CB 0.426 42.458 42.059 -0.045 0.000 1.129 106 L HN 0.337 nan 8.230 nan 0.000 0.448 107 D N 2.018 122.421 120.400 0.005 0.000 2.413 107 D HA 0.206 4.846 4.640 0.000 0.000 0.262 107 D C 1.459 177.756 176.300 -0.005 0.000 1.254 107 D CA 0.924 54.926 54.000 0.004 0.000 0.942 107 D CB -0.453 40.352 40.800 0.008 0.000 0.937 107 D HN 0.789 nan 8.370 nan 0.000 0.508 108 K N -0.684 119.707 120.400 -0.015 0.000 3.539 108 K HA -0.314 4.006 4.320 0.000 0.000 0.283 108 K C 1.876 178.460 176.600 -0.026 0.000 1.072 108 K CA 2.900 59.174 56.287 -0.022 0.000 1.092 108 K CB -2.982 29.512 32.500 -0.011 0.000 1.433 108 K HN 1.578 nan 8.250 nan 0.000 0.429 109 S N -0.610 115.078 115.700 -0.020 0.000 2.605 109 S HA 0.447 4.917 4.470 0.000 0.000 0.217 109 S C 0.600 175.183 174.600 -0.028 0.000 0.958 109 S CA 0.205 58.393 58.200 -0.020 0.000 0.919 109 S CB -0.295 62.898 63.200 -0.011 0.000 0.780 109 S HN 0.644 nan 8.310 nan 0.000 0.507 110 I N 4.280 124.828 120.570 -0.036 0.000 2.291 110 I HA 0.265 4.435 4.170 0.000 0.000 0.290 110 I C -0.145 175.923 176.117 -0.081 0.000 1.050 110 I CA -0.736 60.536 61.300 -0.045 0.000 1.245 110 I CB 0.569 38.552 38.000 -0.029 0.000 1.405 110 I HN 0.321 nan 8.210 nan 0.000 0.478 111 D N 5.137 125.477 120.400 -0.098 0.000 2.506 111 D HA 0.124 4.764 4.640 0.000 0.000 0.272 111 D C 0.539 176.698 176.300 -0.235 0.000 1.214 111 D CA -0.561 53.350 54.000 -0.148 0.000 1.067 111 D CB 0.588 41.307 40.800 -0.136 0.000 1.117 111 D HN 0.227 nan 8.370 nan 0.000 0.578 112 N N -0.054 118.420 118.700 -0.376 0.000 2.120 112 N HA -0.176 4.564 4.740 0.000 0.000 0.188 112 N C 1.527 176.497 175.510 -0.900 0.000 1.024 112 N CA 0.929 53.587 53.050 -0.653 0.000 0.852 112 N CB -0.257 37.711 38.487 -0.865 0.000 1.003 112 N HN 0.548 nan 8.380 nan 0.000 0.424 113 K N 0.980 120.850 120.400 -0.884 0.000 2.280 113 K HA -0.005 4.315 4.320 0.000 0.000 0.202 113 K C 1.762 178.316 176.600 -0.078 0.000 1.047 113 K CA 0.980 57.013 56.287 -0.423 0.000 0.942 113 K CB 0.056 32.483 32.500 -0.122 0.000 0.739 113 K HN 0.098 nan 8.250 nan 0.000 0.457 114 A N 0.915 123.671 122.820 -0.106 0.000 1.898 114 A HA -0.069 4.251 4.320 0.000 0.000 0.214 114 A C 1.928 179.547 177.584 0.058 0.000 1.183 114 A CA 0.684 52.719 52.037 -0.004 0.000 0.622 114 A CB -0.395 18.590 19.000 -0.026 0.000 0.824 114 A HN 0.325 nan 8.150 nan 0.000 0.444 115 L N -1.563 119.664 121.223 0.008 0.000 2.056 115 L HA -0.086 4.254 4.340 0.000 0.000 0.207 115 L C 2.210 179.188 176.870 0.180 0.000 1.078 115 L CA 2.005 56.889 54.840 0.074 0.000 0.749 115 L CB -0.951 41.069 42.059 -0.066 0.000 0.901 115 L HN 0.538 nan 8.230 nan 0.000 0.433 116 Y N 0.596 120.919 120.300 0.038 0.000 2.049 116 Y HA -0.303 4.247 4.550 -0.000 0.000 0.277 116 Y C 2.373 178.389 175.900 0.192 0.000 1.143 116 Y CA 2.244 60.441 58.100 0.163 0.000 1.115 116 Y CB -0.334 38.309 38.460 0.304 0.000 0.975 116 Y HN 0.302 nan 8.280 nan 0.000 0.487 117 D N -0.856 119.786 120.400 0.403 0.000 2.158 117 D HA -0.227 4.413 4.640 0.000 0.000 0.197 117 D C 2.159 178.537 176.300 0.131 0.000 0.995 117 D CA 1.936 56.093 54.000 0.263 0.000 0.846 117 D CB -0.820 40.105 40.800 0.208 0.000 0.941 117 D HN 0.444 nan 8.370 nan 0.000 0.456 118 T N -0.569 114.078 114.554 0.156 0.000 2.701 118 T HA -0.154 4.197 4.350 0.000 0.000 0.263 118 T C 1.505 176.252 174.700 0.078 0.000 1.040 118 T CA 0.827 62.985 62.100 0.097 0.000 1.147 118 T CB -0.318 68.629 68.868 0.132 0.000 0.865 118 T HN -0.007 nan 8.240 nan 0.000 0.426 119 F N 1.574 121.592 119.950 0.113 0.000 2.811 119 F HA 0.319 4.846 4.527 -0.000 0.000 0.301 119 F C 2.605 178.524 175.800 0.198 0.000 1.151 119 F CA -0.081 58.095 58.000 0.293 0.000 1.412 119 F CB -0.321 38.833 39.000 0.257 0.000 1.113 119 F HN 0.159 nan 8.300 nan 0.000 0.579 120 S N 0.501 116.233 115.700 0.053 0.000 2.370 120 S HA -0.262 4.208 4.470 0.000 0.000 0.226 120 S C 2.542 177.165 174.600 0.040 0.000 1.033 120 S CA 1.155 59.300 58.200 -0.092 0.000 1.011 120 S CB -0.632 62.502 63.200 -0.111 0.000 0.852 120 S HN 0.435 nan 8.310 nan 0.000 0.457 121 A N 1.160 123.923 122.820 -0.095 0.000 1.940 121 A HA -0.179 4.141 4.320 0.000 0.000 0.221 121 A C 1.846 179.223 177.584 -0.345 0.000 1.190 121 A CA 1.894 53.746 52.037 -0.308 0.000 0.647 121 A CB -1.069 17.569 19.000 -0.603 0.000 0.821 121 A HN 0.541 nan 8.150 nan 0.000 0.457 122 F N -0.880 119.110 119.950 0.068 0.000 2.325 122 F HA 0.343 4.870 4.527 -0.000 0.000 0.299 122 F C 1.504 177.261 175.800 -0.072 0.000 1.090 122 F CA 0.843 58.791 58.000 -0.087 0.000 1.392 122 F CB -0.185 38.617 39.000 -0.329 0.000 1.053 122 F HN 0.493 nan 8.300 nan 0.000 0.521 123 G N -0.706 108.288 108.800 0.323 0.000 2.328 123 G HA2 0.080 4.040 3.960 0.000 0.000 0.299 123 G HA3 0.080 4.040 3.960 0.000 0.000 0.299 123 G C -1.550 173.613 174.900 0.439 0.000 1.435 123 G CA -1.262 44.021 45.100 0.304 0.000 0.865 123 G HN 0.017 nan 8.290 nan 0.000 0.601 124 N N -0.275 118.600 118.700 0.292 0.000 2.411 124 N HA 0.267 5.007 4.740 0.000 0.000 0.265 124 N C 0.057 175.719 175.510 0.253 0.000 1.266 124 N CA 0.184 53.376 53.050 0.236 0.000 0.889 124 N CB 0.971 39.569 38.487 0.184 0.000 1.069 124 N HN 0.650 nan 8.380 nan 0.000 0.476 125 I N 1.764 122.406 120.570 0.121 0.000 2.377 125 I HA 0.189 4.359 4.170 0.000 0.000 0.293 125 I C 0.071 176.224 176.117 0.060 0.000 0.987 125 I CA -0.373 60.908 61.300 -0.032 0.000 1.185 125 I CB 1.182 38.981 38.000 -0.335 0.000 1.341 125 I HN 0.347 nan 8.210 nan 0.000 0.455 126 L N 4.185 125.421 121.223 0.022 0.000 2.127 126 L HA 0.315 4.655 4.340 0.000 0.000 0.203 126 L C 0.949 177.826 176.870 0.011 0.000 1.080 126 L CA 1.152 56.000 54.840 0.013 0.000 0.768 126 L CB -0.835 41.159 42.059 -0.108 0.000 0.924 126 L HN 0.827 nan 8.230 nan 0.000 0.444 127 S N -1.327 114.380 115.700 0.012 0.000 2.626 127 S HA 0.496 4.966 4.470 0.000 0.000 0.275 127 S C -0.944 173.700 174.600 0.073 0.000 1.175 127 S CA -1.101 57.130 58.200 0.051 0.000 0.982 127 S CB 0.501 63.706 63.200 0.009 0.000 1.093 127 S HN 0.272 nan 8.310 nan 0.000 0.472 128 C N 4.029 123.414 119.300 0.142 0.000 2.634 128 C HA 0.964 5.424 4.460 0.000 0.000 0.313 128 C C -0.893 174.198 174.990 0.168 0.000 1.198 128 C CA -0.541 58.545 59.018 0.114 0.000 1.605 128 C CB 0.782 28.573 27.740 0.085 0.000 2.196 128 C HN 1.079 nan 8.230 nan 0.000 0.486 129 K N 2.459 122.923 120.400 0.107 0.000 2.568 129 K HA 0.676 4.996 4.320 0.000 0.000 0.273 129 K C -2.055 174.524 176.600 -0.035 0.000 0.951 129 K CA -0.534 55.803 56.287 0.083 0.000 0.854 129 K CB 2.379 34.973 32.500 0.156 0.000 1.424 129 K HN 0.688 nan 8.250 nan 0.000 0.427 130 V N 3.356 123.211 119.914 -0.100 0.000 2.334 130 V HA 0.217 4.337 4.120 0.000 0.000 0.281 130 V C -0.006 175.961 176.094 -0.212 0.000 1.016 130 V CA -0.924 61.253 62.300 -0.205 0.000 0.832 130 V CB 1.262 32.972 31.823 -0.188 0.000 0.999 130 V HN 0.602 nan 8.190 nan 0.000 0.439 131 V N 6.219 125.918 119.914 -0.359 0.000 2.694 131 V HA 0.129 4.249 4.120 0.000 0.000 0.306 131 V C 0.026 175.954 176.094 -0.276 0.000 1.054 131 V CA 0.551 62.649 62.300 -0.338 0.000 1.161 131 V CB 0.463 31.884 31.823 -0.670 0.000 0.916 131 V HN 1.051 nan 8.190 nan 0.000 0.490 132 C N 4.324 123.545 119.300 -0.132 0.000 2.547 132 C HA 0.611 5.071 4.460 0.000 0.000 0.313 132 C C 0.608 175.580 174.990 -0.030 0.000 1.191 132 C CA -0.429 58.541 59.018 -0.080 0.000 1.474 132 C CB 1.046 28.753 27.740 -0.055 0.000 2.081 132 C HN 0.945 nan 8.230 nan 0.000 0.476 133 D N 0.617 121.009 120.400 -0.013 0.000 2.973 133 D HA 0.477 5.117 4.640 0.000 0.000 0.263 133 D C 0.874 177.181 176.300 0.011 0.000 1.266 133 D CA 0.708 54.716 54.000 0.013 0.000 0.975 133 D CB -0.076 40.743 40.800 0.032 0.000 1.032 133 D HN 1.200 nan 8.370 nan 0.000 0.510 134 E N -1.689 118.515 120.200 0.006 0.000 2.325 134 E HA -0.215 4.135 4.350 0.000 0.000 0.232 134 E C 0.864 177.468 176.600 0.007 0.000 1.276 134 E CA 2.647 59.051 56.400 0.007 0.000 0.717 134 E CB -2.821 26.885 29.700 0.009 0.000 1.192 134 E HN 1.889 nan 8.360 nan 0.000 0.380 135 N N -2.793 115.909 118.700 0.003 0.000 2.247 135 N HA 0.512 5.252 4.740 0.000 0.000 0.317 135 N C 1.424 176.932 175.510 -0.003 0.000 0.873 135 N CA 1.355 54.406 53.050 0.003 0.000 0.629 135 N CB 0.087 38.579 38.487 0.008 0.000 2.199 135 N HN 1.676 nan 8.380 nan 0.000 0.945 136 G N -1.240 107.555 108.800 -0.009 0.000 2.650 136 G HA2 0.470 4.430 3.960 0.000 0.000 0.310 136 G HA3 0.470 4.430 3.960 0.000 0.000 0.310 136 G C 0.519 175.396 174.900 -0.039 0.000 1.270 136 G CA 1.155 46.244 45.100 -0.019 0.000 0.810 136 G HN 0.717 nan 8.290 nan 0.000 0.493 137 S N -0.708 114.963 115.700 -0.048 0.000 2.453 137 S HA 0.153 4.623 4.470 0.000 0.000 0.231 137 S C 2.251 176.781 174.600 -0.117 0.000 1.005 137 S CA 2.464 60.614 58.200 -0.083 0.000 0.949 137 S CB -0.733 62.424 63.200 -0.071 0.000 0.774 137 S HN 2.197 nan 8.310 nan 0.000 0.510 138 K N -1.018 119.347 120.400 -0.058 0.000 3.596 138 K HA -0.209 4.111 4.320 0.000 0.000 0.295 138 K C 2.045 178.682 176.600 0.062 0.000 1.230 138 K CA 2.007 58.286 56.287 -0.014 0.000 1.029 138 K CB -3.047 29.382 32.500 -0.118 0.000 1.303 138 K HN 2.022 nan 8.250 nan 0.000 0.442 139 G N -2.071 106.720 108.800 -0.015 0.000 2.162 139 G HA2 0.015 3.975 3.960 0.000 0.000 0.260 139 G HA3 0.015 3.975 3.960 0.000 0.000 0.260 139 G C 0.262 175.202 174.900 0.067 0.000 0.976 139 G CA 1.345 46.469 45.100 0.039 0.000 0.655 139 G HN 2.576 nan 8.290 nan 0.000 0.533 140 Y N -2.554 117.639 120.300 -0.178 0.000 2.638 140 Y HA 0.765 5.315 4.550 -0.000 0.000 0.335 140 Y C 0.224 175.850 175.900 -0.457 0.000 1.155 140 Y CA -0.977 56.910 58.100 -0.355 0.000 1.046 140 Y CB 0.979 39.219 38.460 -0.366 0.000 1.303 140 Y HN 1.057 nan 8.280 nan 0.000 0.460 141 G N 0.501 108.931 108.800 -0.617 0.000 2.548 141 G HA2 0.605 4.565 3.960 0.000 0.000 0.301 141 G HA3 0.605 4.565 3.960 0.000 0.000 0.301 141 G C -2.344 172.030 174.900 -0.877 0.000 1.349 141 G CA -1.090 43.541 45.100 -0.782 0.000 0.792 141 G HN 0.601 nan 8.290 nan 0.000 0.481 142 F N -1.126 118.778 119.950 -0.077 0.000 2.631 142 F HA 0.834 5.361 4.527 0.000 0.000 0.328 142 F C -0.054 175.632 175.800 -0.189 0.000 1.067 142 F CA -1.410 56.547 58.000 -0.071 0.000 0.969 142 F CB 2.348 41.361 39.000 0.022 0.000 1.332 142 F HN 0.505 nan 8.300 nan 0.000 0.490 143 V N 0.398 120.302 119.914 -0.017 0.000 2.624 143 V HA 0.376 4.496 4.120 0.000 0.000 0.294 143 V C -1.863 174.138 176.094 -0.154 0.000 1.077 143 V CA -0.254 61.926 62.300 -0.200 0.000 0.905 143 V CB 1.181 32.694 31.823 -0.516 0.000 1.025 143 V HN 0.936 nan 8.190 nan 0.000 0.440 144 H N 6.182 125.140 119.070 -0.187 0.000 2.705 144 H HA 0.543 5.099 4.556 0.000 0.000 0.291 144 H C -0.745 174.501 175.328 -0.136 0.000 1.085 144 H CA -0.479 55.506 56.048 -0.105 0.000 1.357 144 H CB 0.739 30.442 29.762 -0.097 0.000 1.419 144 H HN 0.652 nan 8.280 nan 0.000 0.462 145 F N 2.325 122.453 119.950 0.296 0.000 2.371 145 F HA 0.039 4.566 4.527 -0.000 0.000 0.329 145 F C 1.822 177.731 175.800 0.182 0.000 1.107 145 F CA -0.193 57.927 58.000 0.201 0.000 1.137 145 F CB 1.150 40.246 39.000 0.160 0.000 1.214 145 F HN 0.664 nan 8.300 nan 0.000 0.536 146 E N 0.233 120.626 120.200 0.321 0.000 2.110 146 E HA -0.136 4.214 4.350 0.000 0.000 0.193 146 E C 0.201 176.904 176.600 0.172 0.000 0.988 146 E CA 1.266 57.773 56.400 0.179 0.000 0.804 146 E CB 0.171 29.963 29.700 0.153 0.000 0.745 146 E HN 0.658 nan 8.360 nan 0.000 0.458 147 T N -2.366 112.312 114.554 0.206 0.000 2.908 147 T HA 0.175 4.525 4.350 0.000 0.000 0.290 147 T C 0.623 175.399 174.700 0.127 0.000 1.034 147 T CA -0.696 61.485 62.100 0.135 0.000 1.010 147 T CB 1.707 70.627 68.868 0.086 0.000 1.068 147 T HN 0.174 nan 8.240 nan 0.000 0.481 148 Q N 0.463 120.316 119.800 0.089 0.000 2.378 148 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 148 Q C 1.984 177.984 176.000 0.000 0.000 0.954 148 Q CA 1.137 56.976 55.803 0.060 0.000 0.901 148 Q CB -0.691 28.082 28.738 0.059 0.000 0.981 148 Q HN 0.895 nan 8.270 nan 0.000 0.483 149 E N 1.734 121.932 120.200 -0.003 0.000 2.268 149 E HA -0.004 4.346 4.350 0.000 0.000 0.195 149 E C 1.916 178.468 176.600 -0.079 0.000 0.995 149 E CA 1.271 57.656 56.400 -0.027 0.000 0.836 149 E CB -0.431 29.265 29.700 -0.007 0.000 0.763 149 E HN 0.618 nan 8.360 nan 0.000 0.491 150 A N 0.562 123.305 122.820 -0.129 0.000 1.878 150 A HA 0.457 4.777 4.320 0.000 0.000 0.213 150 A C 2.834 180.072 177.584 -0.576 0.000 1.192 150 A CA 1.761 53.596 52.037 -0.337 0.000 0.619 150 A CB -0.649 18.110 19.000 -0.402 0.000 0.837 150 A HN 0.924 nan 8.150 nan 0.000 0.446 151 A N 0.359 122.951 122.820 -0.380 0.000 1.873 151 A HA -0.254 4.066 4.320 0.000 0.000 0.218 151 A C 1.870 179.342 177.584 -0.186 0.000 1.193 151 A CA 1.994 53.921 52.037 -0.184 0.000 0.629 151 A CB -0.747 18.299 19.000 0.075 0.000 0.826 151 A HN 0.624 nan 8.150 nan 0.000 0.447 152 E N -1.121 119.002 120.200 -0.128 0.000 2.110 152 E HA -0.193 4.157 4.350 0.000 0.000 0.193 152 E C 2.287 178.797 176.600 -0.151 0.000 0.988 152 E CA 1.184 57.521 56.400 -0.104 0.000 0.804 152 E CB -0.148 29.518 29.700 -0.057 0.000 0.745 152 E HN 0.593 nan 8.360 nan 0.000 0.458 153 R N 0.361 120.749 120.500 -0.187 0.000 2.115 153 R HA -0.026 4.314 4.340 0.000 0.000 0.226 153 R C 2.154 178.196 176.300 -0.430 0.000 1.100 153 R CA 0.958 56.962 56.100 -0.160 0.000 0.980 153 R CB -0.042 30.252 30.300 -0.010 0.000 0.875 153 R HN 0.148 nan 8.270 nan 0.000 0.445 154 A N 1.427 123.800 122.820 -0.746 0.000 1.855 154 A HA -0.005 4.315 4.320 0.000 0.000 0.215 154 A C 1.170 178.413 177.584 -0.569 0.000 1.191 154 A CA 0.720 52.017 52.037 -1.234 0.000 0.613 154 A CB -0.337 18.239 19.000 -0.707 0.000 0.829 154 A HN 0.240 nan 8.150 nan 0.000 0.442 155 I N -0.207 120.190 120.570 -0.288 0.000 2.588 155 I HA 0.176 4.346 4.170 0.000 0.000 0.283 155 I C 1.116 177.128 176.117 -0.174 0.000 1.119 155 I CA 1.070 62.264 61.300 -0.177 0.000 1.419 155 I CB 0.786 38.719 38.000 -0.112 0.000 1.394 155 I HN 0.848 nan 8.210 nan 0.000 0.562 156 E N 3.744 123.862 120.200 -0.136 0.000 3.842 156 E HA -0.242 4.108 4.350 0.000 0.000 0.140 156 E C 0.868 177.421 176.600 -0.078 0.000 0.825 156 E CA 0.600 56.947 56.400 -0.088 0.000 2.874 156 E CB -0.882 28.773 29.700 -0.074 0.000 1.390 156 E HN 0.500 nan 8.360 nan 0.000 0.691 157 K N 0.023 120.352 120.400 -0.117 0.000 2.243 157 K HA 0.132 4.452 4.320 0.000 0.000 0.201 157 K C 1.653 178.219 176.600 -0.055 0.000 1.051 157 K CA 1.462 57.726 56.287 -0.039 0.000 0.970 157 K CB 0.117 32.670 32.500 0.088 0.000 0.755 157 K HN 0.385 nan 8.250 nan 0.000 0.465 158 M N -0.241 119.266 119.600 -0.154 0.000 2.491 158 M HA 0.073 4.553 4.480 0.000 0.000 0.259 158 M C 0.285 176.546 176.300 -0.066 0.000 1.163 158 M CA -0.061 55.165 55.300 -0.123 0.000 1.109 158 M CB -0.967 31.494 32.600 -0.232 0.000 1.353 158 M HN -0.067 nan 8.290 nan 0.000 0.500 159 N N 1.304 119.951 118.700 -0.089 0.000 2.483 159 N HA 0.301 5.041 4.740 0.000 0.000 0.264 159 N C 0.970 176.472 175.510 -0.013 0.000 1.197 159 N CA 1.584 54.584 53.050 -0.084 0.000 0.927 159 N CB 0.410 38.814 38.487 -0.138 0.000 1.065 159 N HN 0.476 nan 8.380 nan 0.000 0.461 160 G N 2.860 111.680 108.800 0.032 0.000 2.147 160 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 160 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 160 G C -0.050 174.868 174.900 0.030 0.000 1.005 160 G CA -0.174 44.955 45.100 0.048 0.000 0.713 160 G HN 0.544 nan 8.290 nan 0.000 0.515 161 M N 0.631 120.245 119.600 0.022 0.000 2.120 161 M HA 0.372 4.852 4.480 0.000 0.000 0.354 161 M C 0.727 177.041 176.300 0.022 0.000 1.287 161 M CA -0.605 54.703 55.300 0.013 0.000 1.103 161 M CB 0.920 33.516 32.600 -0.007 0.000 1.623 161 M HN 0.194 nan 8.290 nan 0.000 0.471 162 L N 6.351 127.585 121.223 0.018 0.000 2.456 162 L HA 0.212 4.552 4.340 0.000 0.000 0.277 162 L C -0.978 175.903 176.870 0.017 0.000 1.124 162 L CA 0.121 54.973 54.840 0.020 0.000 0.880 162 L CB 0.118 42.186 42.059 0.016 0.000 1.192 162 L HN 0.556 nan 8.230 nan 0.000 0.463 163 L N 5.835 127.072 121.223 0.023 0.000 2.404 163 L HA 0.377 4.717 4.340 0.000 0.000 0.272 163 L C -0.264 176.619 176.870 0.022 0.000 0.980 163 L CA -0.811 54.043 54.840 0.022 0.000 0.836 163 L CB 1.589 43.668 42.059 0.032 0.000 1.238 163 L HN 0.673 nan 8.230 nan 0.000 0.408 164 N N 2.279 120.989 118.700 0.016 0.000 2.756 164 N HA -0.243 4.497 4.740 0.000 0.000 0.248 164 N C 0.533 176.052 175.510 0.014 0.000 1.062 164 N CA 1.404 54.462 53.050 0.014 0.000 0.696 164 N CB -1.131 37.364 38.487 0.013 0.000 0.946 164 N HN 1.045 nan 8.380 nan 0.000 0.548 165 D N -4.384 116.025 120.400 0.014 0.000 2.978 165 D HA -0.204 4.436 4.640 0.000 0.000 0.205 165 D C 0.458 176.769 176.300 0.018 0.000 1.093 165 D CA 2.886 56.895 54.000 0.014 0.000 1.006 165 D CB -1.859 38.948 40.800 0.012 0.000 1.116 165 D HN 1.187 nan 8.370 nan 0.000 0.419 166 R N -0.410 120.103 120.500 0.022 0.000 2.854 166 R HA 0.825 5.165 4.340 0.000 0.000 0.271 166 R C -0.024 176.298 176.300 0.036 0.000 0.994 166 R CA -0.015 56.102 56.100 0.028 0.000 0.945 166 R CB 0.893 31.211 30.300 0.030 0.000 1.194 166 R HN 0.581 nan 8.270 nan 0.000 0.476 167 K N 0.885 121.312 120.400 0.045 0.000 2.130 167 K HA 0.560 4.880 4.320 0.000 0.000 0.268 167 K C -0.145 176.502 176.600 0.078 0.000 0.983 167 K CA -0.728 55.593 56.287 0.056 0.000 0.893 167 K CB 1.877 34.413 32.500 0.060 0.000 1.066 167 K HN 0.549 nan 8.250 nan 0.000 0.450 168 V N 0.223 120.187 119.914 0.082 0.000 2.532 168 V HA 0.469 4.589 4.120 0.000 0.000 0.295 168 V C -0.498 175.683 176.094 0.146 0.000 1.041 168 V CA -1.000 61.363 62.300 0.105 0.000 0.926 168 V CB 0.853 32.730 31.823 0.090 0.000 0.992 168 V HN 0.622 nan 8.190 nan 0.000 0.457 169 F N 4.649 124.631 119.950 0.053 0.000 2.404 169 F HA 0.760 5.287 4.527 0.000 0.000 0.345 169 F C -0.410 175.451 175.800 0.101 0.000 1.110 169 F CA -0.660 57.389 58.000 0.082 0.000 1.130 169 F CB 1.367 40.434 39.000 0.112 0.000 1.129 169 F HN 0.425 nan 8.300 nan 0.000 0.500 170 V N 6.095 125.556 119.914 -0.756 0.000 2.482 170 V HA 0.814 4.934 4.120 0.000 0.000 0.295 170 V C 0.046 175.704 176.094 -0.726 0.000 1.026 170 V CA -0.316 61.671 62.300 -0.521 0.000 0.856 170 V CB 0.874 32.611 31.823 -0.142 0.000 1.001 170 V HN 1.106 nan 8.190 nan 0.000 0.424 171 G N 3.129 111.632 108.800 -0.496 0.000 2.708 171 G HA2 0.601 4.561 3.960 0.000 0.000 0.289 171 G HA3 0.601 4.561 3.960 0.000 0.000 0.289 171 G C -0.962 173.978 174.900 0.066 0.000 1.416 171 G CA -1.086 43.881 45.100 -0.221 0.000 0.829 171 G HN 0.715 nan 8.290 nan 0.000 0.480 172 R N -0.798 119.748 120.500 0.076 0.000 2.758 172 R HA 0.137 4.477 4.340 0.000 0.000 0.263 172 R C -0.722 175.689 176.300 0.186 0.000 1.010 172 R CA -0.327 55.844 56.100 0.118 0.000 1.114 172 R CB 0.194 30.537 30.300 0.072 0.000 0.985 172 R HN 0.340 nan 8.270 nan 0.000 0.439 173 F N 3.080 123.077 119.950 0.079 0.000 2.438 173 F HA 0.251 4.778 4.527 0.000 0.000 0.356 173 F C -0.495 175.319 175.800 0.022 0.000 1.099 173 F CA -0.013 58.047 58.000 0.099 0.000 1.185 173 F CB 0.711 39.739 39.000 0.047 0.000 1.115 173 F HN 0.334 nan 8.300 nan 0.000 0.526 174 K N 4.668 124.575 120.400 -0.821 0.000 2.235 174 K HA 0.226 4.546 4.320 0.000 0.000 0.266 174 K C -0.279 175.832 176.600 -0.816 0.000 0.980 174 K CA -0.776 55.147 56.287 -0.607 0.000 0.849 174 K CB 1.673 33.945 32.500 -0.380 0.000 1.098 174 K HN 0.666 nan 8.250 nan 0.000 0.445 175 S N 1.896 117.360 115.700 -0.393 0.000 2.552 175 S HA -0.044 4.426 4.470 0.000 0.000 0.289 175 S C 1.220 175.713 174.600 -0.177 0.000 1.304 175 S CA -0.100 57.992 58.200 -0.179 0.000 1.063 175 S CB 0.444 63.632 63.200 -0.021 0.000 0.848 175 S HN 0.677 nan 8.310 nan 0.000 0.499 176 R N 2.912 123.349 120.500 -0.105 0.000 2.417 176 R HA -0.131 4.209 4.340 0.000 0.000 0.220 176 R C 1.943 178.206 176.300 -0.060 0.000 1.128 176 R CA 1.530 57.585 56.100 -0.076 0.000 1.048 176 R CB -0.762 29.532 30.300 -0.009 0.000 0.835 176 R HN 0.748 nan 8.270 nan 0.000 0.483 177 K N 0.512 120.878 120.400 -0.058 0.000 1.992 177 K HA 0.000 4.320 4.320 0.000 0.000 0.210 177 K C 1.220 177.783 176.600 -0.063 0.000 1.036 177 K CA 1.345 57.606 56.287 -0.044 0.000 0.946 177 K CB -1.430 31.051 32.500 -0.030 0.000 0.742 177 K HN 0.576 nan 8.250 nan 0.000 0.442 178 E N 0.000 120.152 120.200 -0.080 0.000 2.725 178 E HA 0.000 4.350 4.350 0.000 0.000 0.291 178 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 178 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440