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 3d01_1_L DATA FIRST_RESID 2 DATA SEQUENCE TENLYFQGXS DVIEGRLKEL GFTLPVXXXX AANYVPFTIS GNLLYVSGQL DATA SEQUENCE PXESGKIAVT GLVGRDVDVA SAQRAAELCA VNILAQVKAA LNGDLSKIRR DATA SEQUENCE VIKLNGFVAS VPEFVEQHLV INGASNLIAT VLGEPGRHAR AAVGXASLPF DATA SEQUENCE NASVEIDAIV EIDV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.784 174.700 0.140 0.000 1.109 2 T CA 0.000 62.153 62.100 0.089 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 E N 1.317 121.599 120.200 0.136 0.000 2.106 3 E HA -0.111 4.239 4.350 0.000 0.000 0.192 3 E C 1.958 178.779 176.600 0.369 0.000 0.984 3 E CA 1.247 57.781 56.400 0.223 0.000 0.806 3 E CB -0.416 29.385 29.700 0.167 0.000 0.750 3 E HN 0.506 nan 8.360 nan 0.000 0.458 4 N N 0.961 119.792 118.700 0.218 0.000 2.166 4 N HA -0.143 4.597 4.740 0.000 0.000 0.186 4 N C 1.950 177.588 175.510 0.214 0.000 1.019 4 N CA 0.811 53.977 53.050 0.193 0.000 0.856 4 N CB -0.148 38.391 38.487 0.086 0.000 0.993 4 N HN 0.233 nan 8.380 nan 0.000 0.426 5 L N 0.493 121.819 121.223 0.172 0.000 2.083 5 L HA -0.130 4.210 4.340 0.000 0.000 0.209 5 L C 2.209 179.165 176.870 0.145 0.000 1.083 5 L CA 1.426 56.344 54.840 0.131 0.000 0.752 5 L CB -1.042 41.075 42.059 0.098 0.000 0.899 5 L HN 0.220 nan 8.230 nan 0.000 0.433 6 Y N -1.139 119.203 120.300 0.070 0.000 2.145 6 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 6 Y C 2.141 178.007 175.900 -0.057 0.000 1.145 6 Y CA 1.886 59.980 58.100 -0.010 0.000 1.148 6 Y CB -0.420 38.013 38.460 -0.045 0.000 0.981 6 Y HN 0.173 nan 8.280 nan 0.000 0.507 7 F N 0.623 120.650 119.950 0.128 0.000 2.146 7 F HA -0.219 4.308 4.527 0.000 0.000 0.298 7 F C 2.786 178.557 175.800 -0.049 0.000 1.096 7 F CA 1.976 59.993 58.000 0.028 0.000 1.275 7 F CB -0.755 38.299 39.000 0.091 0.000 1.008 7 F HN 0.127 nan 8.300 nan 0.000 0.480 8 Q N 0.708 120.602 119.800 0.158 0.000 2.135 8 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 8 Q C 1.566 177.555 176.000 -0.018 0.000 0.981 8 Q CA 1.056 56.896 55.803 0.062 0.000 0.856 8 Q CB -0.565 28.208 28.738 0.059 0.000 0.902 8 Q HN 0.371 nan 8.270 nan 0.000 0.425 12 D N 2.185 122.562 120.400 -0.039 0.000 2.117 12 D HA -0.029 4.612 4.640 0.000 0.000 0.197 12 D C 1.908 178.186 176.300 -0.036 0.000 0.987 12 D CA 1.212 55.192 54.000 -0.032 0.000 0.829 12 D CB -0.270 40.509 40.800 -0.034 0.000 0.961 12 D HN 0.263 nan 8.370 nan 0.000 0.460 13 V N 0.985 120.865 119.914 -0.057 0.000 2.358 13 V HA -0.200 3.920 4.120 0.000 0.000 0.246 13 V C 2.478 178.550 176.094 -0.036 0.000 1.047 13 V CA 1.043 63.311 62.300 -0.053 0.000 1.035 13 V CB -0.307 31.468 31.823 -0.079 0.000 0.658 13 V HN 0.170 nan 8.190 nan 0.000 0.452 14 I N -0.179 120.368 120.570 -0.038 0.000 2.142 14 I HA -0.254 3.916 4.170 0.000 0.000 0.240 14 I C 2.557 178.669 176.117 -0.008 0.000 1.078 14 I CA 1.794 63.081 61.300 -0.023 0.000 1.343 14 I CB -0.465 37.520 38.000 -0.024 0.000 1.046 14 I HN 0.356 nan 8.210 nan 0.000 0.405 15 E N 0.703 120.898 120.200 -0.007 0.000 2.110 15 E HA -0.155 4.195 4.350 0.000 0.000 0.193 15 E C 2.311 178.917 176.600 0.011 0.000 0.988 15 E CA 1.133 57.536 56.400 0.005 0.000 0.804 15 E CB -0.318 29.384 29.700 0.003 0.000 0.745 15 E HN 0.625 nan 8.360 nan 0.000 0.458 16 G N 1.371 110.171 108.800 0.001 0.000 2.418 16 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 16 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 16 G C 1.576 176.482 174.900 0.010 0.000 1.158 16 G CA 0.451 45.552 45.100 0.002 0.000 0.771 16 G HN 0.112 nan 8.290 nan 0.000 0.545 17 R N -0.700 119.805 120.500 0.008 0.000 2.096 17 R HA 0.010 4.351 4.340 0.000 0.000 0.235 17 R C 2.430 178.756 176.300 0.043 0.000 1.127 17 R CA 0.999 57.109 56.100 0.018 0.000 0.968 17 R CB -0.476 29.830 30.300 0.010 0.000 0.861 17 R HN 0.348 nan 8.270 nan 0.000 0.440 18 L N 1.639 122.893 121.223 0.052 0.000 2.046 18 L HA -0.160 4.180 4.340 0.000 0.000 0.208 18 L C 1.648 178.596 176.870 0.130 0.000 1.077 18 L CA 1.837 56.738 54.840 0.102 0.000 0.747 18 L CB -0.252 41.854 42.059 0.078 0.000 0.896 18 L HN -0.013 nan 8.230 nan 0.000 0.432 19 K N -0.458 119.985 120.400 0.072 0.000 2.103 19 K HA -0.203 4.117 4.320 0.000 0.000 0.207 19 K C 1.924 178.532 176.600 0.015 0.000 1.048 19 K CA 1.808 58.119 56.287 0.040 0.000 0.930 19 K CB -0.203 32.309 32.500 0.019 0.000 0.716 19 K HN 0.482 nan 8.250 nan 0.000 0.444 20 E N 0.721 120.933 120.200 0.021 0.000 2.204 20 E HA -0.132 4.218 4.350 0.000 0.000 0.195 20 E C 1.714 178.321 176.600 0.012 0.000 0.990 20 E CA 0.714 57.119 56.400 0.009 0.000 0.821 20 E CB -0.007 29.700 29.700 0.012 0.000 0.750 20 E HN 0.271 nan 8.360 nan 0.000 0.477 21 L N -0.806 120.451 121.223 0.056 0.000 2.554 21 L HA 0.091 4.431 4.340 0.000 0.000 0.226 21 L C 1.438 178.262 176.870 -0.076 0.000 1.137 21 L CA 0.542 55.433 54.840 0.086 0.000 0.863 21 L CB 0.127 42.333 42.059 0.245 0.000 0.985 21 L HN 0.324 nan 8.230 nan 0.000 0.451 22 G N -0.688 108.017 108.800 -0.158 0.000 2.168 22 G HA2 -0.231 3.729 3.960 0.000 0.000 0.197 22 G HA3 -0.231 3.729 3.960 0.000 0.000 0.197 22 G C -0.087 174.473 174.900 -0.566 0.000 0.997 22 G CA -0.656 44.207 45.100 -0.395 0.000 0.658 22 G HN 0.143 nan 8.290 nan 0.000 0.513 23 F N 1.673 121.619 119.950 -0.007 0.000 2.495 23 F HA 0.693 5.220 4.527 0.000 0.000 0.327 23 F C 0.801 176.596 175.800 -0.008 0.000 1.103 23 F CA -0.166 57.829 58.000 -0.007 0.000 0.949 23 F CB 2.097 41.093 39.000 -0.007 0.000 1.142 23 F HN 0.165 nan 8.300 nan 0.000 0.457 24 T N 0.548 115.200 114.554 0.163 0.000 2.925 24 T HA 0.691 5.042 4.350 0.000 0.000 0.285 24 T C -0.497 174.261 174.700 0.097 0.000 1.021 24 T CA -0.916 61.243 62.100 0.099 0.000 1.042 24 T CB 1.132 70.031 68.868 0.051 0.000 1.037 24 T HN 0.479 nan 8.240 nan 0.000 0.481 25 L N 3.590 124.847 121.223 0.058 0.000 2.367 25 L HA 0.369 4.709 4.340 0.000 0.000 0.275 25 L C -1.381 175.507 176.870 0.031 0.000 1.129 25 L CA -1.797 53.065 54.840 0.036 0.000 0.839 25 L CB 0.377 42.447 42.059 0.017 0.000 1.133 25 L HN 0.622 nan 8.230 nan 0.000 0.453 26 P HA 0.143 nan 4.420 nan 0.000 0.274 26 P C -0.229 177.081 177.300 0.017 0.000 1.256 26 P CA -0.466 62.647 63.100 0.021 0.000 0.795 26 P CB 0.937 32.647 31.700 0.018 0.000 1.038 33 A N 1.461 124.173 122.820 -0.180 0.000 2.588 33 A HA 0.767 5.087 4.320 0.000 0.000 0.290 33 A C 0.229 177.725 177.584 -0.147 0.000 1.136 33 A CA -0.341 51.575 52.037 -0.202 0.000 0.681 33 A CB 0.499 19.231 19.000 -0.446 0.000 1.282 33 A HN 0.715 nan 8.150 nan 0.000 0.421 34 N N -1.091 117.585 118.700 -0.041 0.000 2.494 34 N HA 0.082 4.822 4.740 0.000 0.000 0.182 34 N C -0.259 175.318 175.510 0.111 0.000 1.076 34 N CA 1.036 54.109 53.050 0.039 0.000 0.908 34 N CB -0.145 38.389 38.487 0.079 0.000 0.967 34 N HN 0.647 nan 8.380 nan 0.000 0.449 35 Y N -0.981 119.306 120.300 -0.022 0.000 2.446 35 Y HA 0.659 5.209 4.550 0.000 0.000 0.338 35 Y C -0.154 175.721 175.900 -0.042 0.000 1.055 35 Y CA -1.689 56.395 58.100 -0.025 0.000 1.101 35 Y CB 0.716 39.172 38.460 -0.007 0.000 1.221 35 Y HN -0.312 nan 8.280 nan 0.000 0.460 36 V N -0.730 119.165 119.914 -0.030 0.000 2.919 36 V HA 0.544 4.664 4.120 0.000 0.000 0.316 36 V C -2.384 173.663 176.094 -0.077 0.000 1.077 36 V CA -2.603 59.601 62.300 -0.160 0.000 0.977 36 V CB 1.610 33.299 31.823 -0.222 0.000 1.039 36 V HN 0.681 nan 8.190 nan 0.000 0.441 37 P HA 0.116 nan 4.420 nan 0.000 0.222 37 P C -0.321 177.082 177.300 0.171 0.000 1.147 37 P CA 1.163 64.284 63.100 0.036 0.000 0.790 37 P CB -0.175 31.573 31.700 0.080 0.000 0.780 38 F N -3.712 116.279 119.950 0.068 0.000 2.703 38 F HA 0.651 5.178 4.527 0.000 0.000 0.308 38 F C -1.043 174.805 175.800 0.080 0.000 1.126 38 F CA -1.247 56.804 58.000 0.086 0.000 0.959 38 F CB 0.521 39.561 39.000 0.066 0.000 1.297 38 F HN -0.312 nan 8.300 nan 0.000 0.441 39 T N -0.123 114.619 114.554 0.315 0.000 2.906 39 T HA 0.858 5.208 4.350 0.000 0.000 0.295 39 T C -1.102 173.782 174.700 0.307 0.000 1.075 39 T CA -0.782 61.452 62.100 0.222 0.000 1.005 39 T CB 2.135 71.055 68.868 0.087 0.000 1.136 39 T HN 0.792 nan 8.240 nan 0.000 0.498 40 I N 1.400 122.104 120.570 0.222 0.000 2.465 40 I HA 0.580 4.750 4.170 0.000 0.000 0.291 40 I C -0.315 175.880 176.117 0.131 0.000 1.014 40 I CA -0.793 60.622 61.300 0.193 0.000 1.093 40 I CB 2.248 40.343 38.000 0.159 0.000 1.267 40 I HN 0.724 nan 8.210 nan 0.000 0.431 41 S N 4.066 119.852 115.700 0.144 0.000 2.707 41 S HA 0.718 5.188 4.470 0.000 0.000 0.303 41 S C 0.270 174.928 174.600 0.097 0.000 1.132 41 S CA 0.334 58.592 58.200 0.095 0.000 1.046 41 S CB 0.925 64.168 63.200 0.072 0.000 1.004 41 S HN 1.128 nan 8.310 nan 0.000 0.483 42 G N 5.128 113.968 108.800 0.067 0.000 2.591 42 G HA2 -0.345 3.615 3.960 0.000 0.000 0.298 42 G HA3 -0.345 3.615 3.960 0.000 0.000 0.298 42 G C 0.282 175.216 174.900 0.057 0.000 1.195 42 G CA 0.630 45.763 45.100 0.056 0.000 0.989 42 G HN 1.274 nan 8.290 nan 0.000 0.551 43 N N 0.857 119.589 118.700 0.054 0.000 2.273 43 N HA 0.346 5.086 4.740 0.000 0.000 0.231 43 N C 0.119 175.657 175.510 0.048 0.000 1.134 43 N CA 0.018 53.094 53.050 0.044 0.000 0.856 43 N CB 0.087 38.593 38.487 0.031 0.000 1.068 43 N HN 0.602 nan 8.380 nan 0.000 0.510 44 L N 0.829 122.100 121.223 0.081 0.000 2.296 44 L HA 0.450 4.790 4.340 0.000 0.000 0.286 44 L C -0.865 176.085 176.870 0.133 0.000 1.023 44 L CA -1.198 53.691 54.840 0.082 0.000 0.812 44 L CB 1.827 43.963 42.059 0.129 0.000 1.223 44 L HN 0.054 nan 8.230 nan 0.000 0.421 45 L N 4.135 125.388 121.223 0.049 0.000 2.287 45 L HA 0.408 4.748 4.340 0.000 0.000 0.287 45 L C -1.250 175.644 176.870 0.040 0.000 1.022 45 L CA 0.051 54.948 54.840 0.095 0.000 0.814 45 L CB 0.867 42.928 42.059 0.003 0.000 1.217 45 L HN 0.274 nan 8.230 nan 0.000 0.420 46 Y N 4.530 124.888 120.300 0.097 0.000 2.385 46 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 46 Y C -0.082 175.903 175.900 0.142 0.000 0.965 46 Y CA -0.571 57.588 58.100 0.099 0.000 1.180 46 Y CB 1.579 40.095 38.460 0.093 0.000 1.139 46 Y HN 0.321 nan 8.280 nan 0.000 0.502 47 V N 3.575 123.603 119.914 0.189 0.000 2.427 47 V HA 0.258 4.378 4.120 0.000 0.000 0.286 47 V C 0.173 176.381 176.094 0.189 0.000 1.034 47 V CA -0.815 61.601 62.300 0.194 0.000 0.893 47 V CB 1.510 33.389 31.823 0.094 0.000 0.982 47 V HN 0.771 nan 8.190 nan 0.000 0.452 48 S N 2.900 118.725 115.700 0.209 0.000 2.573 48 S HA 0.278 4.748 4.470 0.000 0.000 0.277 48 S C 0.876 175.579 174.600 0.171 0.000 1.346 48 S CA 0.025 58.342 58.200 0.195 0.000 1.034 48 S CB 0.832 64.160 63.200 0.214 0.000 0.879 48 S HN 1.129 nan 8.310 nan 0.000 0.528 49 G N 2.341 111.250 108.800 0.182 0.000 2.202 49 G HA2 0.138 4.098 3.960 0.000 0.000 0.251 49 G HA3 0.138 4.098 3.960 0.000 0.000 0.251 49 G C -0.271 174.722 174.900 0.155 0.000 1.219 49 G CA -0.258 44.957 45.100 0.191 0.000 0.943 49 G HN 0.490 nan 8.290 nan 0.000 0.465 50 Q N 1.155 121.026 119.800 0.119 0.000 2.235 50 Q HA 0.469 4.810 4.340 0.000 0.000 0.256 50 Q C 0.274 176.324 176.000 0.083 0.000 0.951 50 Q CA -0.484 55.371 55.803 0.087 0.000 0.890 50 Q CB 2.353 31.119 28.738 0.046 0.000 1.279 50 Q HN 0.470 nan 8.270 nan 0.000 0.444 51 L N 2.824 124.089 121.223 0.070 0.000 2.358 51 L HA 0.562 4.903 4.340 0.000 0.000 0.268 51 L C -1.941 174.944 176.870 0.025 0.000 1.032 51 L CA -1.970 52.907 54.840 0.062 0.000 0.805 51 L CB 1.072 43.172 42.059 0.067 0.000 1.253 51 L HN 0.378 nan 8.230 nan 0.000 0.452 55 S N 2.302 118.011 115.700 0.016 0.000 3.521 55 S HA -0.251 4.219 4.470 0.000 0.000 0.362 55 S C 0.976 175.572 174.600 -0.007 0.000 1.044 55 S CA 1.572 59.775 58.200 0.005 0.000 1.091 55 S CB -1.526 61.677 63.200 0.005 0.000 0.908 55 S HN 1.345 nan 8.310 nan 0.000 0.473 56 G N -0.353 108.438 108.800 -0.015 0.000 2.162 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 56 G C -0.180 174.689 174.900 -0.052 0.000 0.976 56 G CA 0.867 45.947 45.100 -0.033 0.000 0.655 56 G HN 0.709 nan 8.290 nan 0.000 0.533 57 K N -0.136 120.239 120.400 -0.041 0.000 2.328 57 K HA 0.640 4.960 4.320 0.000 0.000 0.246 57 K C 0.159 176.731 176.600 -0.046 0.000 0.955 57 K CA -1.279 54.980 56.287 -0.047 0.000 0.817 57 K CB 1.780 34.267 32.500 -0.022 0.000 1.208 57 K HN -0.014 nan 8.250 nan 0.000 0.432 58 I N 2.714 123.251 120.570 -0.055 0.000 2.494 58 I HA -0.026 4.144 4.170 0.000 0.000 0.289 58 I C 1.226 177.345 176.117 0.004 0.000 1.106 58 I CA 0.505 61.791 61.300 -0.024 0.000 1.369 58 I CB 0.285 38.283 38.000 -0.003 0.000 1.410 58 I HN 0.872 nan 8.210 nan 0.000 0.523 59 A N 6.974 129.801 122.820 0.012 0.000 2.072 59 A HA 0.166 4.486 4.320 0.000 0.000 0.216 59 A C 0.804 178.401 177.584 0.022 0.000 1.156 59 A CA 0.588 52.637 52.037 0.020 0.000 0.701 59 A CB 0.286 19.305 19.000 0.032 0.000 0.816 59 A HN 0.465 nan 8.150 nan 0.000 0.458 60 V N 1.024 120.952 119.914 0.023 0.000 2.524 60 V HA 0.490 4.610 4.120 0.000 0.000 0.297 60 V C -0.410 175.696 176.094 0.021 0.000 1.035 60 V CA -0.080 62.231 62.300 0.018 0.000 0.867 60 V CB 1.397 33.230 31.823 0.016 0.000 1.004 60 V HN 0.445 nan 8.190 nan 0.000 0.426 61 T N 0.716 115.280 114.554 0.017 0.000 2.907 61 T HA 0.958 5.308 4.350 0.000 0.000 0.292 61 T C 0.075 174.779 174.700 0.006 0.000 1.043 61 T CA -0.063 62.051 62.100 0.024 0.000 1.003 61 T CB 1.981 70.871 68.868 0.037 0.000 1.084 61 T HN 2.121 nan 8.240 nan 0.000 0.483 62 G N 0.735 109.539 108.800 0.007 0.000 2.655 62 G HA2 0.038 3.998 3.960 0.000 0.000 0.680 62 G HA3 0.038 3.998 3.960 0.000 0.000 0.680 62 G C -1.064 173.819 174.900 -0.028 0.000 1.302 62 G CA -0.733 44.362 45.100 -0.008 0.000 0.872 62 G HN 1.016 nan 8.290 nan 0.000 0.540 63 L N 0.138 121.338 121.223 -0.038 0.000 2.331 63 L HA 0.447 4.787 4.340 0.000 0.000 0.278 63 L C 1.051 177.838 176.870 -0.138 0.000 1.106 63 L CA -1.023 53.780 54.840 -0.062 0.000 0.824 63 L CB 1.241 43.279 42.059 -0.034 0.000 1.142 63 L HN 0.471 nan 8.230 nan 0.000 0.443 64 V N 2.859 122.630 119.914 -0.239 0.000 2.572 64 V HA 0.282 4.403 4.120 0.000 0.000 0.291 64 V C 1.167 176.925 176.094 -0.560 0.000 1.039 64 V CA 0.961 62.948 62.300 -0.521 0.000 1.055 64 V CB 0.512 31.815 31.823 -0.867 0.000 0.969 64 V HN 1.130 nan 8.190 nan 0.000 0.482 65 G N 3.992 112.539 108.800 -0.422 0.000 2.176 65 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 65 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 65 G C 0.829 175.700 174.900 -0.047 0.000 0.986 65 G CA 0.668 45.688 45.100 -0.132 0.000 0.643 65 G HN 0.740 nan 8.290 nan 0.000 0.522 66 R N -1.002 119.453 120.500 -0.074 0.000 3.372 66 R HA 0.176 4.516 4.340 0.000 0.000 0.150 66 R C 1.137 177.413 176.300 -0.039 0.000 0.739 66 R CA 0.672 56.751 56.100 -0.035 0.000 1.041 66 R CB -0.127 30.160 30.300 -0.021 0.000 1.530 66 R HN 0.140 nan 8.270 nan 0.000 0.534 67 D N 0.760 121.128 120.400 -0.052 0.000 2.338 67 D HA 0.064 4.704 4.640 0.000 0.000 0.208 67 D C 0.392 176.662 176.300 -0.051 0.000 0.997 67 D CA 0.877 54.853 54.000 -0.041 0.000 0.880 67 D CB 1.167 41.948 40.800 -0.032 0.000 0.980 67 D HN 0.148 nan 8.370 nan 0.000 0.509 68 V N 0.042 119.905 119.914 -0.085 0.000 2.925 68 V HA 0.494 4.614 4.120 0.000 0.000 0.311 68 V C -1.028 174.987 176.094 -0.132 0.000 1.104 68 V CA -1.090 61.156 62.300 -0.089 0.000 0.954 68 V CB 2.546 34.319 31.823 -0.083 0.000 1.022 68 V HN -0.131 nan 8.190 nan 0.000 0.427 69 D N 2.521 122.868 120.400 -0.090 0.000 2.466 69 D HA 0.390 5.030 4.640 0.000 0.000 0.262 69 D C 1.144 177.395 176.300 -0.081 0.000 1.177 69 D CA -0.282 53.671 54.000 -0.078 0.000 1.035 69 D CB 1.353 42.139 40.800 -0.024 0.000 1.105 69 D HN 0.259 nan 8.370 nan 0.000 0.551 70 V N 0.273 120.177 119.914 -0.017 0.000 2.295 70 V HA -0.205 3.915 4.120 0.000 0.000 0.246 70 V C 2.524 178.627 176.094 0.016 0.000 1.049 70 V CA 2.576 64.895 62.300 0.032 0.000 1.024 70 V CB -1.197 30.697 31.823 0.117 0.000 0.648 70 V HN 0.765 nan 8.190 nan 0.000 0.447 71 A N -0.346 122.483 122.820 0.014 0.000 1.883 71 A HA -0.234 4.086 4.320 0.000 0.000 0.217 71 A C 2.493 180.085 177.584 0.012 0.000 1.186 71 A CA 2.440 54.487 52.037 0.016 0.000 0.624 71 A CB -0.801 18.208 19.000 0.015 0.000 0.822 71 A HN 0.513 nan 8.150 nan 0.000 0.444 72 S N -0.208 115.491 115.700 -0.001 0.000 2.368 72 S HA -0.034 4.436 4.470 0.000 0.000 0.225 72 S C 2.292 176.890 174.600 -0.004 0.000 1.030 72 S CA 1.178 59.377 58.200 -0.002 0.000 0.999 72 S CB -0.481 62.710 63.200 -0.015 0.000 0.844 72 S HN 0.811 nan 8.310 nan 0.000 0.459 73 A N 1.266 124.071 122.820 -0.025 0.000 1.933 73 A HA -0.172 4.148 4.320 0.000 0.000 0.218 73 A C 2.090 179.678 177.584 0.005 0.000 1.175 73 A CA 1.380 53.401 52.037 -0.026 0.000 0.628 73 A CB -0.592 18.366 19.000 -0.070 0.000 0.814 73 A HN 0.534 nan 8.150 nan 0.000 0.444 74 Q N -1.166 118.644 119.800 0.016 0.000 2.084 74 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 74 Q C 2.358 178.378 176.000 0.034 0.000 0.978 74 Q CA 1.760 57.578 55.803 0.025 0.000 0.844 74 Q CB -0.176 28.579 28.738 0.030 0.000 0.898 74 Q HN 0.572 nan 8.270 nan 0.000 0.426 75 R N 0.830 121.360 120.500 0.050 0.000 2.096 75 R HA -0.114 4.226 4.340 0.000 0.000 0.235 75 R C 1.956 178.290 176.300 0.057 0.000 1.127 75 R CA 1.557 57.709 56.100 0.086 0.000 0.968 75 R CB -0.677 29.679 30.300 0.094 0.000 0.861 75 R HN 0.262 nan 8.270 nan 0.000 0.440 76 A N 0.236 123.075 122.820 0.031 0.000 1.908 76 A HA -0.111 4.209 4.320 0.000 0.000 0.218 76 A C 2.386 179.967 177.584 -0.005 0.000 1.181 76 A CA 1.955 54.002 52.037 0.017 0.000 0.627 76 A CB -1.124 17.884 19.000 0.014 0.000 0.818 76 A HN 0.500 nan 8.150 nan 0.000 0.445 77 A N -0.347 122.467 122.820 -0.009 0.000 1.898 77 A HA -0.154 4.167 4.320 0.000 0.000 0.216 77 A C 1.900 179.436 177.584 -0.080 0.000 1.181 77 A CA 1.608 53.627 52.037 -0.030 0.000 0.620 77 A CB -0.559 18.432 19.000 -0.015 0.000 0.819 77 A HN 0.638 nan 8.150 nan 0.000 0.442 78 E N -0.099 120.045 120.200 -0.093 0.000 2.058 78 E HA -0.202 4.148 4.350 0.000 0.000 0.194 78 E C 1.937 178.318 176.600 -0.365 0.000 0.997 78 E CA 1.401 57.658 56.400 -0.238 0.000 0.801 78 E CB -0.355 29.229 29.700 -0.194 0.000 0.746 78 E HN 0.629 nan 8.360 nan 0.000 0.450 79 L N 0.358 121.451 121.223 -0.217 0.000 2.083 79 L HA -0.223 4.117 4.340 0.000 0.000 0.209 79 L C 2.641 179.437 176.870 -0.124 0.000 1.083 79 L CA 0.731 55.473 54.840 -0.163 0.000 0.752 79 L CB -0.404 41.645 42.059 -0.017 0.000 0.899 79 L HN 0.322 nan 8.230 nan 0.000 0.433 80 C N -0.255 118.993 119.300 -0.087 0.000 2.413 80 C HA -0.185 4.275 4.460 0.000 0.000 0.276 80 C C 3.152 178.088 174.990 -0.091 0.000 1.248 80 C CA 0.786 59.769 59.018 -0.058 0.000 1.742 80 C CB -1.114 26.606 27.740 -0.034 0.000 2.017 80 C HN 0.628 nan 8.230 nan 0.000 0.481 81 A N 0.152 122.889 122.820 -0.138 0.000 1.902 81 A HA -0.086 4.234 4.320 0.000 0.000 0.217 81 A C 2.280 179.765 177.584 -0.165 0.000 1.181 81 A CA 2.041 53.983 52.037 -0.157 0.000 0.623 81 A CB -0.699 18.194 19.000 -0.178 0.000 0.818 81 A HN 0.374 nan 8.150 nan 0.000 0.443 82 V N 0.646 120.426 119.914 -0.223 0.000 2.343 82 V HA -0.294 3.826 4.120 0.000 0.000 0.247 82 V C 2.203 178.242 176.094 -0.093 0.000 1.051 82 V CA 2.380 64.567 62.300 -0.188 0.000 1.036 82 V CB -1.148 30.520 31.823 -0.257 0.000 0.654 82 V HN 0.636 nan 8.190 nan 0.000 0.451 83 N N -0.047 118.609 118.700 -0.074 0.000 2.188 83 N HA -0.073 4.667 4.740 0.000 0.000 0.184 83 N C 1.737 177.235 175.510 -0.020 0.000 1.018 83 N CA 1.294 54.326 53.050 -0.030 0.000 0.858 83 N CB -0.241 38.237 38.487 -0.015 0.000 0.989 83 N HN 0.419 nan 8.380 nan 0.000 0.426 84 I N 0.551 121.098 120.570 -0.039 0.000 2.163 84 I HA -0.276 3.895 4.170 0.000 0.000 0.243 84 I C 1.837 177.924 176.117 -0.050 0.000 1.085 84 I CA 1.066 62.345 61.300 -0.036 0.000 1.347 84 I CB -0.269 37.691 38.000 -0.066 0.000 1.044 84 I HN 0.161 nan 8.210 nan 0.000 0.408 85 L N 0.384 121.567 121.223 -0.065 0.000 2.083 85 L HA -0.214 4.126 4.340 0.000 0.000 0.209 85 L C 2.859 179.698 176.870 -0.051 0.000 1.083 85 L CA 1.271 56.072 54.840 -0.064 0.000 0.752 85 L CB -0.745 41.275 42.059 -0.065 0.000 0.899 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 A N -0.612 122.188 122.820 -0.034 0.000 1.908 86 A HA -0.237 4.083 4.320 0.000 0.000 0.218 86 A C 2.265 179.839 177.584 -0.018 0.000 1.181 86 A CA 1.440 53.467 52.037 -0.016 0.000 0.627 86 A CB -0.389 18.612 19.000 0.001 0.000 0.818 86 A HN 0.390 nan 8.150 nan 0.000 0.445 87 Q N -0.307 119.490 119.800 -0.006 0.000 2.079 87 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 87 Q C 2.362 178.242 176.000 -0.201 0.000 0.974 87 Q CA 1.594 57.402 55.803 0.008 0.000 0.840 87 Q CB -0.911 27.894 28.738 0.112 0.000 0.898 87 Q HN 0.496 nan 8.270 nan 0.000 0.430 88 V N 1.608 121.418 119.914 -0.172 0.000 2.343 88 V HA -0.254 3.866 4.120 0.000 0.000 0.247 88 V C 2.469 178.436 176.094 -0.213 0.000 1.051 88 V CA 1.980 64.144 62.300 -0.227 0.000 1.036 88 V CB -0.583 31.159 31.823 -0.136 0.000 0.654 88 V HN 0.362 nan 8.190 nan 0.000 0.451 89 K N 0.365 120.687 120.400 -0.130 0.000 2.057 89 K HA -0.189 4.131 4.320 0.000 0.000 0.207 89 K C 2.222 178.760 176.600 -0.104 0.000 1.049 89 K CA 1.595 57.828 56.287 -0.090 0.000 0.931 89 K CB -0.341 32.130 32.500 -0.047 0.000 0.714 89 K HN 0.415 nan 8.250 nan 0.000 0.440 90 A N 1.215 123.970 122.820 -0.108 0.000 1.883 90 A HA -0.134 4.186 4.320 0.000 0.000 0.217 90 A C 2.369 179.849 177.584 -0.173 0.000 1.186 90 A CA 2.020 54.019 52.037 -0.063 0.000 0.624 90 A CB -0.962 18.081 19.000 0.073 0.000 0.822 90 A HN 0.502 nan 8.150 nan 0.000 0.444 91 A N -0.669 121.784 122.820 -0.612 0.000 1.978 91 A HA -0.005 4.316 4.320 0.000 0.000 0.220 91 A C 1.762 179.186 177.584 -0.268 0.000 1.170 91 A CA 1.467 53.036 52.037 -0.780 0.000 0.636 91 A CB -0.469 17.792 19.000 -1.231 0.000 0.810 91 A HN 0.479 nan 8.150 nan 0.000 0.448 92 L N -1.244 119.860 121.223 -0.198 0.000 2.791 92 L HA 0.167 4.507 4.340 0.000 0.000 0.239 92 L C -0.147 176.685 176.870 -0.063 0.000 1.203 92 L CA -0.132 54.645 54.840 -0.106 0.000 1.002 92 L CB -0.727 41.279 42.059 -0.089 0.000 1.295 92 L HN 0.484 nan 8.230 nan 0.000 0.504 93 N N 0.873 119.543 118.700 -0.049 0.000 2.721 93 N HA -0.241 4.499 4.740 0.000 0.000 0.249 93 N C 0.962 176.462 175.510 -0.016 0.000 1.072 93 N CA 0.490 53.528 53.050 -0.020 0.000 0.710 93 N CB -0.888 37.590 38.487 -0.016 0.000 0.993 93 N HN 0.649 nan 8.380 nan 0.000 0.547 94 G N -0.817 107.970 108.800 -0.021 0.000 2.176 94 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 94 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 94 G C -0.454 174.444 174.900 -0.003 0.000 0.986 94 G CA 0.127 45.221 45.100 -0.010 0.000 0.643 94 G HN 0.488 nan 8.290 nan 0.000 0.522 95 D N 0.647 121.043 120.400 -0.007 0.000 2.483 95 D HA 0.469 5.109 4.640 0.000 0.000 0.281 95 D C 1.845 178.163 176.300 0.030 0.000 1.174 95 D CA -0.581 53.433 54.000 0.024 0.000 0.938 95 D CB -0.095 40.717 40.800 0.019 0.000 1.002 95 D HN 0.175 nan 8.370 nan 0.000 0.501 96 L N 0.945 122.178 121.223 0.017 0.000 2.447 96 L HA -0.153 4.187 4.340 0.000 0.000 0.225 96 L C 2.071 178.964 176.870 0.039 0.000 1.148 96 L CA 0.962 55.806 54.840 0.008 0.000 0.808 96 L CB -0.251 41.802 42.059 -0.009 0.000 0.928 96 L HN 0.282 nan 8.230 nan 0.000 0.448 97 S N -1.491 114.265 115.700 0.093 0.000 2.527 97 S HA -0.072 4.398 4.470 0.000 0.000 0.222 97 S C 1.603 176.366 174.600 0.272 0.000 0.985 97 S CA 0.171 58.452 58.200 0.136 0.000 0.921 97 S CB -0.098 63.182 63.200 0.133 0.000 0.772 97 S HN 0.390 nan 8.310 nan 0.000 0.529 98 K N 0.813 121.352 120.400 0.233 0.000 2.487 98 K HA 0.293 4.613 4.320 0.000 0.000 0.192 98 K C -0.163 176.492 176.600 0.092 0.000 1.027 98 K CA -0.040 56.355 56.287 0.180 0.000 1.054 98 K CB -0.134 32.393 32.500 0.044 0.000 0.824 98 K HN 0.486 nan 8.250 nan 0.000 0.510 99 I N 1.657 122.265 120.570 0.064 0.000 2.587 99 I HA -0.048 4.122 4.170 0.000 0.000 0.284 99 I C 1.327 177.473 176.117 0.049 0.000 1.134 99 I CA 0.229 61.547 61.300 0.030 0.000 1.410 99 I CB 0.712 38.716 38.000 0.006 0.000 1.392 99 I HN 0.086 nan 8.210 nan 0.000 0.545 100 R N 4.107 124.630 120.500 0.039 0.000 2.090 100 R HA 0.175 4.515 4.340 0.000 0.000 0.219 100 R C 0.488 176.804 176.300 0.025 0.000 1.100 100 R CA 0.387 56.512 56.100 0.041 0.000 0.991 100 R CB 0.235 30.559 30.300 0.041 0.000 0.893 100 R HN 0.535 nan 8.270 nan 0.000 0.443 101 R N -0.093 120.415 120.500 0.014 0.000 2.563 101 R HA 0.165 4.505 4.340 0.000 0.000 0.262 101 R C -1.799 174.502 176.300 0.001 0.000 1.128 101 R CA -0.370 55.737 56.100 0.012 0.000 0.969 101 R CB 1.506 31.814 30.300 0.012 0.000 1.251 101 R HN -0.136 nan 8.270 nan 0.000 0.442 102 V N 6.921 126.843 119.914 0.012 0.000 2.405 102 V HA 0.101 4.221 4.120 0.000 0.000 0.264 102 V C 1.401 177.511 176.094 0.027 0.000 1.048 102 V CA -0.288 62.010 62.300 -0.004 0.000 0.966 102 V CB 0.842 32.658 31.823 -0.013 0.000 1.015 102 V HN 0.751 nan 8.190 nan 0.000 0.477 103 I N 3.137 123.697 120.570 -0.017 0.000 2.333 103 I HA 0.106 4.276 4.170 0.000 0.000 0.246 103 I C 0.981 177.104 176.117 0.011 0.000 1.106 103 I CA 1.155 62.449 61.300 -0.010 0.000 1.411 103 I CB -0.196 37.775 38.000 -0.049 0.000 1.082 103 I HN 0.599 nan 8.210 nan 0.000 0.420 104 K N 0.370 120.754 120.400 -0.027 0.000 2.557 104 K HA 0.532 4.853 4.320 0.000 0.000 0.257 104 K C -1.821 174.725 176.600 -0.091 0.000 0.933 104 K CA -0.271 56.002 56.287 -0.023 0.000 0.820 104 K CB 1.473 33.948 32.500 -0.041 0.000 1.330 104 K HN -0.055 nan 8.250 nan 0.000 0.432 105 L N 3.621 124.788 121.223 -0.094 0.000 2.362 105 L HA 0.537 4.877 4.340 0.000 0.000 0.275 105 L C -0.757 176.017 176.870 -0.161 0.000 0.998 105 L CA -1.048 53.688 54.840 -0.174 0.000 0.820 105 L CB 2.105 43.996 42.059 -0.281 0.000 1.270 105 L HN 0.690 nan 8.230 nan 0.000 0.415 106 N N 1.530 120.083 118.700 -0.245 0.000 2.444 106 N HA 0.459 5.199 4.740 0.000 0.000 0.262 106 N C -0.125 174.913 175.510 -0.787 0.000 0.974 106 N CA -0.285 52.493 53.050 -0.455 0.000 0.933 106 N CB 1.752 39.995 38.487 -0.407 0.000 1.137 106 N HN 0.724 nan 8.380 nan 0.000 0.498 107 G N 1.776 110.209 108.800 -0.611 0.000 2.377 107 G HA2 0.464 4.424 3.960 0.000 0.000 0.316 107 G HA3 0.464 4.424 3.960 0.000 0.000 0.316 107 G C -0.998 173.655 174.900 -0.412 0.000 1.115 107 G CA -0.340 44.492 45.100 -0.446 0.000 0.952 107 G HN 0.366 nan 8.290 nan 0.000 0.441 108 F N 2.216 122.192 119.950 0.044 0.000 2.404 108 F HA 0.450 4.977 4.527 0.000 0.000 0.354 108 F C 0.129 175.962 175.800 0.054 0.000 1.122 108 F CA -1.210 56.819 58.000 0.049 0.000 1.080 108 F CB 2.137 41.161 39.000 0.039 0.000 1.131 108 F HN 0.143 nan 8.300 nan 0.000 0.471 109 V N 3.282 123.336 119.914 0.234 0.000 2.378 109 V HA 0.622 4.742 4.120 0.000 0.000 0.288 109 V C 0.203 176.384 176.094 0.146 0.000 1.016 109 V CA -1.295 61.106 62.300 0.167 0.000 0.840 109 V CB 1.160 33.099 31.823 0.193 0.000 0.994 109 V HN 0.904 nan 8.190 nan 0.000 0.431 110 A N 4.220 127.095 122.820 0.092 0.000 2.522 110 A HA 0.579 4.899 4.320 0.000 0.000 0.256 110 A C 0.462 178.067 177.584 0.035 0.000 1.086 110 A CA 0.297 52.368 52.037 0.058 0.000 0.763 110 A CB -0.026 18.993 19.000 0.031 0.000 1.024 110 A HN 0.781 nan 8.150 nan 0.000 0.502 111 S N 0.723 116.467 115.700 0.074 0.000 2.541 111 S HA 0.560 5.030 4.470 0.000 0.000 0.280 111 S C -0.018 174.643 174.600 0.101 0.000 1.112 111 S CA -0.467 57.803 58.200 0.117 0.000 0.925 111 S CB 1.681 65.053 63.200 0.287 0.000 1.067 111 S HN 1.322 nan 8.310 nan 0.000 0.479 112 V N 0.968 120.942 119.914 0.100 0.000 3.003 112 V HA 0.379 4.499 4.120 0.000 0.000 0.305 112 V C -2.158 174.019 176.094 0.138 0.000 1.078 112 V CA -1.440 60.918 62.300 0.097 0.000 1.083 112 V CB -0.037 31.830 31.823 0.074 0.000 1.039 112 V HN 0.625 nan 8.190 nan 0.000 0.481 113 P HA -0.030 nan 4.420 nan 0.000 0.225 113 P C 0.937 178.286 177.300 0.082 0.000 1.148 113 P CA 1.038 64.186 63.100 0.081 0.000 0.779 113 P CB 0.172 31.904 31.700 0.053 0.000 0.780 114 E N -1.925 118.334 120.200 0.098 0.000 2.442 114 E HA 0.047 4.397 4.350 0.000 0.000 0.195 114 E C 0.203 176.875 176.600 0.119 0.000 1.030 114 E CA -0.045 56.407 56.400 0.087 0.000 0.869 114 E CB -0.546 29.202 29.700 0.080 0.000 0.857 114 E HN 0.221 nan 8.360 nan 0.000 0.505 115 F N 1.140 121.106 119.950 0.028 0.000 2.445 115 F HA 0.193 4.720 4.527 0.000 0.000 0.359 115 F C 0.681 176.507 175.800 0.045 0.000 1.101 115 F CA -0.886 57.133 58.000 0.032 0.000 1.177 115 F CB 0.848 39.866 39.000 0.029 0.000 1.110 115 F HN -0.150 nan 8.300 nan 0.000 0.522 116 V N 1.913 121.363 119.914 -0.773 0.000 3.017 116 V HA 0.405 4.525 4.120 0.000 0.000 0.354 116 V C -0.188 175.600 176.094 -0.510 0.000 1.389 116 V CA -0.171 61.844 62.300 -0.475 0.000 1.163 116 V CB -0.136 31.572 31.823 -0.192 0.000 1.178 116 V HN 0.774 nan 8.190 nan 0.000 0.547 117 E N 0.298 119.812 120.200 -1.142 0.000 2.989 117 E HA 0.230 4.580 4.350 0.000 0.000 0.207 117 E C 0.807 177.228 176.600 -0.299 0.000 0.989 117 E CA -0.235 55.812 56.400 -0.588 0.000 1.186 117 E CB 0.950 30.375 29.700 -0.458 0.000 1.141 117 E HN 0.536 nan 8.360 nan 0.000 0.454 118 Q N 0.139 119.894 119.800 -0.076 0.000 2.226 118 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 118 Q C 1.982 178.048 176.000 0.111 0.000 0.975 118 Q CA 1.443 57.349 55.803 0.171 0.000 0.866 118 Q CB -0.262 28.585 28.738 0.181 0.000 0.915 118 Q HN 0.546 nan 8.270 nan 0.000 0.440 119 H N -0.078 118.996 119.070 0.006 0.000 2.353 119 H HA -0.089 4.467 4.556 0.000 0.000 0.300 119 H C 1.812 177.157 175.328 0.029 0.000 1.090 119 H CA 1.265 57.318 56.048 0.009 0.000 1.327 119 H CB -0.771 28.982 29.762 -0.015 0.000 1.383 119 H HN 0.259 nan 8.280 nan 0.000 0.508 120 L N 0.613 121.506 121.223 -0.551 0.000 2.046 120 L HA -0.130 4.210 4.340 0.000 0.000 0.208 120 L C 2.966 179.796 176.870 -0.067 0.000 1.077 120 L CA 0.991 55.660 54.840 -0.285 0.000 0.747 120 L CB -0.417 41.451 42.059 -0.319 0.000 0.896 120 L HN 0.114 nan 8.230 nan 0.000 0.432 121 V N 0.062 119.981 119.914 0.009 0.000 2.295 121 V HA -0.269 3.851 4.120 0.000 0.000 0.246 121 V C 2.350 178.463 176.094 0.033 0.000 1.049 121 V CA 1.442 63.778 62.300 0.061 0.000 1.024 121 V CB -0.321 31.581 31.823 0.133 0.000 0.648 121 V HN 0.301 nan 8.190 nan 0.000 0.447 122 I N 0.685 121.276 120.570 0.035 0.000 2.676 122 I HA -0.094 4.076 4.170 0.000 0.000 0.259 122 I C 2.126 178.261 176.117 0.030 0.000 1.194 122 I CA 0.921 62.236 61.300 0.024 0.000 1.473 122 I CB -1.636 36.377 38.000 0.022 0.000 1.096 122 I HN 0.368 nan 8.210 nan 0.000 0.443 123 N N 1.723 120.440 118.700 0.028 0.000 2.192 123 N HA -0.152 4.588 4.740 0.000 0.000 0.188 123 N C 2.044 177.570 175.510 0.026 0.000 1.013 123 N CA 1.408 54.476 53.050 0.031 0.000 0.863 123 N CB -0.650 37.845 38.487 0.013 0.000 0.990 123 N HN 0.431 nan 8.380 nan 0.000 0.430 124 G N 0.633 109.443 108.800 0.016 0.000 2.553 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 124 G C 1.653 176.546 174.900 -0.012 0.000 1.195 124 G CA 1.560 46.666 45.100 0.010 0.000 0.779 124 G HN 0.476 nan 8.290 nan 0.000 0.577 125 A N 0.371 123.176 122.820 -0.025 0.000 1.873 125 A HA 0.038 4.358 4.320 0.000 0.000 0.215 125 A C 2.736 180.311 177.584 -0.014 0.000 1.186 125 A CA 2.325 54.327 52.037 -0.058 0.000 0.616 125 A CB -0.713 18.237 19.000 -0.084 0.000 0.823 125 A HN 0.334 nan 8.150 nan 0.000 0.442 126 S N 0.641 116.380 115.700 0.065 0.000 2.368 126 S HA -0.157 4.313 4.470 0.000 0.000 0.225 126 S C 1.900 176.589 174.600 0.148 0.000 1.030 126 S CA 1.413 59.750 58.200 0.227 0.000 0.999 126 S CB -0.472 62.884 63.200 0.260 0.000 0.844 126 S HN 0.654 nan 8.310 nan 0.000 0.459 127 N N 1.623 120.364 118.700 0.069 0.000 2.142 127 N HA -0.014 4.726 4.740 0.000 0.000 0.186 127 N C 1.708 177.240 175.510 0.036 0.000 1.023 127 N CA 0.682 53.758 53.050 0.044 0.000 0.852 127 N CB -0.622 37.885 38.487 0.033 0.000 0.998 127 N HN 0.346 nan 8.380 nan 0.000 0.424 128 L N 0.702 121.935 121.223 0.017 0.000 1.994 128 L HA -0.054 4.286 4.340 0.000 0.000 0.208 128 L C 1.990 178.855 176.870 -0.007 0.000 1.071 128 L CA 1.131 55.968 54.840 -0.005 0.000 0.745 128 L CB -0.223 41.790 42.059 -0.076 0.000 0.892 128 L HN 0.043 nan 8.230 nan 0.000 0.431 129 I N -0.003 120.562 120.570 -0.009 0.000 2.226 129 I HA -0.297 3.874 4.170 0.000 0.000 0.245 129 I C 2.730 178.870 176.117 0.038 0.000 1.100 129 I CA 1.214 62.511 61.300 -0.005 0.000 1.374 129 I CB -0.530 37.441 38.000 -0.047 0.000 1.057 129 I HN 0.371 nan 8.210 nan 0.000 0.413 130 A N 0.124 122.988 122.820 0.073 0.000 1.930 130 A HA -0.185 4.135 4.320 0.000 0.000 0.217 130 A C 2.371 179.971 177.584 0.026 0.000 1.175 130 A CA 2.315 54.384 52.037 0.053 0.000 0.627 130 A CB -1.017 18.006 19.000 0.040 0.000 0.815 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 T N -0.043 114.525 114.554 0.024 0.000 2.708 131 T HA -0.132 4.218 4.350 0.000 0.000 0.266 131 T C 1.988 176.696 174.700 0.013 0.000 1.037 131 T CA 2.137 64.249 62.100 0.019 0.000 1.146 131 T CB -0.653 68.232 68.868 0.027 0.000 0.865 131 T HN 0.633 nan 8.240 nan 0.000 0.435 132 V N -0.503 119.418 119.914 0.011 0.000 2.719 132 V HA 0.191 4.311 4.120 0.000 0.000 0.252 132 V C 1.981 178.073 176.094 -0.004 0.000 1.065 132 V CA 1.234 63.537 62.300 0.005 0.000 1.086 132 V CB -0.797 31.027 31.823 0.002 0.000 0.700 132 V HN 0.417 nan 8.190 nan 0.000 0.467 133 L N 0.547 121.770 121.223 -0.000 0.000 2.556 133 L HA 0.578 4.918 4.340 0.000 0.000 0.226 133 L C 1.622 178.492 176.870 -0.001 0.000 1.089 133 L CA 0.558 55.397 54.840 -0.003 0.000 0.864 133 L CB -0.408 41.653 42.059 0.003 0.000 1.067 133 L HN 0.634 nan 8.230 nan 0.000 0.477 134 G N 1.389 110.190 108.800 0.003 0.000 2.552 134 G HA2 -0.438 3.522 3.960 0.000 0.000 0.265 134 G HA3 -0.438 3.522 3.960 0.000 0.000 0.265 134 G C 0.622 175.525 174.900 0.005 0.000 1.234 134 G CA 0.597 45.698 45.100 0.001 0.000 0.944 134 G HN 0.300 nan 8.290 nan 0.000 0.568 135 E N 1.360 121.560 120.200 0.001 0.000 2.097 135 E HA -0.060 4.291 4.350 0.000 0.000 0.196 135 E C 0.419 177.023 176.600 0.007 0.000 1.000 135 E CA 2.586 58.986 56.400 -0.000 0.000 0.804 135 E CB -1.067 28.632 29.700 -0.002 0.000 0.740 135 E HN 0.363 nan 8.360 nan 0.000 0.454 136 P HA -0.035 nan 4.420 nan 0.000 0.221 136 P C 1.138 178.457 177.300 0.031 0.000 1.145 136 P CA 1.703 64.814 63.100 0.017 0.000 0.795 136 P CB -0.250 31.459 31.700 0.015 0.000 0.775 137 G N -0.646 108.177 108.800 0.038 0.000 2.598 137 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 137 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 137 G C 0.664 175.664 174.900 0.166 0.000 1.131 137 G CA -0.120 45.027 45.100 0.079 0.000 0.785 137 G HN 0.269 nan 8.290 nan 0.000 0.539 138 R N 1.316 121.854 120.500 0.062 0.000 2.389 138 R HA 0.355 4.695 4.340 0.000 0.000 0.295 138 R C -0.208 176.074 176.300 -0.030 0.000 1.075 138 R CA -0.126 55.944 56.100 -0.049 0.000 1.005 138 R CB 0.390 30.642 30.300 -0.081 0.000 0.987 138 R HN 0.544 nan 8.270 nan 0.000 0.452 139 H N -0.226 118.828 119.070 -0.026 0.000 2.961 139 H HA 0.512 5.068 4.556 0.000 0.000 0.371 139 H C -0.900 174.410 175.328 -0.030 0.000 1.190 139 H CA -1.142 54.887 56.048 -0.032 0.000 1.138 139 H CB 1.186 30.923 29.762 -0.042 0.000 1.816 139 H HN 0.645 nan 8.280 nan 0.000 0.551 140 A N 1.765 124.627 122.820 0.070 0.000 2.386 140 A HA 0.482 4.802 4.320 0.000 0.000 0.246 140 A C 0.333 177.987 177.584 0.116 0.000 1.089 140 A CA -0.110 51.953 52.037 0.043 0.000 0.790 140 A CB 0.257 19.271 19.000 0.025 0.000 1.042 140 A HN 0.820 nan 8.150 nan 0.000 0.497 141 R N -1.134 119.405 120.500 0.065 0.000 2.690 141 R HA 0.578 4.918 4.340 0.000 0.000 0.269 141 R C -1.534 174.776 176.300 0.017 0.000 1.037 141 R CA -0.100 56.041 56.100 0.069 0.000 0.877 141 R CB 1.903 32.270 30.300 0.112 0.000 1.255 141 R HN 1.200 nan 8.270 nan 0.000 0.467 142 A N 1.212 124.023 122.820 -0.016 0.000 2.414 142 A HA 0.877 5.197 4.320 0.000 0.000 0.306 142 A C -1.562 175.996 177.584 -0.042 0.000 1.054 142 A CA -0.394 51.633 52.037 -0.017 0.000 0.724 142 A CB 1.987 20.982 19.000 -0.008 0.000 1.267 142 A HN 0.714 nan 8.150 nan 0.000 0.418 143 A N 1.291 124.113 122.820 0.004 0.000 2.385 143 A HA 0.725 5.045 4.320 0.000 0.000 0.290 143 A C -0.523 177.102 177.584 0.068 0.000 1.094 143 A CA -0.102 51.949 52.037 0.023 0.000 0.729 143 A CB 0.865 19.905 19.000 0.066 0.000 1.194 143 A HN 2.262 nan 8.150 nan 0.000 0.442 144 V N 0.052 120.030 119.914 0.106 0.000 3.007 144 V HA 1.016 5.136 4.120 0.000 0.000 0.311 144 V C 0.290 176.494 176.094 0.183 0.000 1.120 144 V CA -0.077 62.312 62.300 0.147 0.000 0.980 144 V CB 1.346 33.280 31.823 0.184 0.000 1.033 144 V HN 1.356 nan 8.190 nan 0.000 0.429 148 S N -1.390 114.311 115.700 0.002 0.000 2.656 148 S HA 0.716 5.186 4.470 0.000 0.000 0.265 148 S C -1.493 173.102 174.600 -0.009 0.000 1.110 148 S CA -0.565 57.634 58.200 -0.002 0.000 0.821 148 S CB 0.712 63.903 63.200 -0.014 0.000 1.099 148 S HN 0.871 nan 8.310 nan 0.000 0.471 149 L N 0.249 121.472 121.223 -0.001 0.000 2.415 149 L HA 0.655 4.995 4.340 0.000 0.000 0.256 149 L C -2.761 174.108 176.870 -0.003 0.000 1.010 149 L CA -2.563 52.280 54.840 0.004 0.000 0.826 149 L CB 2.266 44.357 42.059 0.053 0.000 1.405 149 L HN 0.464 nan 8.230 nan 0.000 0.410 150 P HA 0.040 nan 4.420 nan 0.000 0.263 150 P C -0.396 176.947 177.300 0.072 0.000 1.175 150 P CA 0.340 63.383 63.100 -0.095 0.000 0.761 150 P CB 0.001 31.702 31.700 0.001 0.000 0.794 151 F N 0.188 120.144 119.950 0.010 0.000 3.006 151 F HA -0.284 4.243 4.527 0.000 0.000 0.289 151 F C 1.133 176.938 175.800 0.010 0.000 0.772 151 F CA 0.983 58.990 58.000 0.013 0.000 1.162 151 F CB -2.703 36.309 39.000 0.020 0.000 1.382 151 F HN 0.406 nan 8.300 nan 0.000 0.406 152 N N -0.832 117.929 118.700 0.100 0.000 2.714 152 N HA -0.189 4.551 4.740 0.000 0.000 0.250 152 N C 0.316 175.876 175.510 0.083 0.000 1.117 152 N CA 0.795 53.886 53.050 0.069 0.000 0.719 152 N CB -0.919 37.600 38.487 0.053 0.000 1.081 152 N HN 0.880 nan 8.380 nan 0.000 0.557 153 A N -0.499 122.392 122.820 0.118 0.000 2.540 153 A HA 0.295 4.615 4.320 0.000 0.000 0.239 153 A C 1.499 179.121 177.584 0.064 0.000 1.061 153 A CA 0.784 52.879 52.037 0.098 0.000 0.758 153 A CB 0.171 19.245 19.000 0.124 0.000 0.991 153 A HN 0.406 nan 8.150 nan 0.000 0.502 154 S N 0.215 115.941 115.700 0.044 0.000 2.406 154 S HA 0.110 4.580 4.470 0.000 0.000 0.228 154 S C 0.496 175.122 174.600 0.043 0.000 1.020 154 S CA 1.096 59.309 58.200 0.021 0.000 0.965 154 S CB -0.122 63.073 63.200 -0.009 0.000 0.798 154 S HN 0.624 nan 8.310 nan 0.000 0.488 155 V N 0.872 120.823 119.914 0.062 0.000 2.888 155 V HA 0.513 4.634 4.120 0.000 0.000 0.309 155 V C -0.733 175.427 176.094 0.109 0.000 1.114 155 V CA -0.960 61.391 62.300 0.084 0.000 0.940 155 V CB 2.293 34.146 31.823 0.049 0.000 1.021 155 V HN 0.195 nan 8.190 nan 0.000 0.426 156 E N 3.284 123.586 120.200 0.170 0.000 2.272 156 E HA 0.752 5.102 4.350 0.000 0.000 0.269 156 E C -1.914 174.802 176.600 0.193 0.000 0.877 156 E CA -0.647 55.880 56.400 0.212 0.000 0.755 156 E CB 2.220 32.093 29.700 0.288 0.000 1.192 156 E HN 0.699 nan 8.360 nan 0.000 0.422 157 I N 3.756 124.382 120.570 0.094 0.000 2.534 157 I HA 0.280 4.450 4.170 0.000 0.000 0.288 157 I C -0.889 175.230 176.117 0.002 0.000 1.077 157 I CA -0.979 60.293 61.300 -0.046 0.000 1.051 157 I CB 1.773 39.717 38.000 -0.094 0.000 1.234 157 I HN 0.569 nan 8.210 nan 0.000 0.425 158 D N 5.491 125.875 120.400 -0.027 0.000 2.449 158 D HA 0.869 5.509 4.640 0.000 0.000 0.250 158 D C -0.850 175.422 176.300 -0.047 0.000 1.050 158 D CA -0.770 53.252 54.000 0.036 0.000 1.024 158 D CB 2.163 43.056 40.800 0.155 0.000 1.218 158 D HN 0.656 nan 8.370 nan 0.000 0.566 159 A N -0.357 122.444 122.820 -0.031 0.000 2.594 159 A HA 0.648 4.968 4.320 0.000 0.000 0.295 159 A C -1.355 176.139 177.584 -0.151 0.000 1.071 159 A CA -0.848 51.129 52.037 -0.101 0.000 0.685 159 A CB 1.056 19.989 19.000 -0.112 0.000 1.285 159 A HN 0.526 nan 8.150 nan 0.000 0.405 160 I N 1.116 121.555 120.570 -0.218 0.000 2.465 160 I HA 0.577 4.747 4.170 0.000 0.000 0.291 160 I C -1.007 174.986 176.117 -0.208 0.000 1.014 160 I CA -0.977 60.110 61.300 -0.356 0.000 1.093 160 I CB 2.157 39.866 38.000 -0.485 0.000 1.267 160 I HN 0.324 nan 8.210 nan 0.000 0.431 161 V N 5.117 124.927 119.914 -0.172 0.000 2.577 161 V HA 0.276 4.396 4.120 0.000 0.000 0.303 161 V C -0.188 175.866 176.094 -0.066 0.000 1.042 161 V CA -0.718 61.523 62.300 -0.098 0.000 0.872 161 V CB 1.918 33.691 31.823 -0.084 0.000 0.998 161 V HN 0.741 nan 8.190 nan 0.000 0.423 162 E N 5.219 125.395 120.200 -0.039 0.000 2.259 162 E HA 0.533 4.883 4.350 0.000 0.000 0.281 162 E C -0.777 175.822 176.600 -0.002 0.000 1.037 162 E CA -0.332 56.060 56.400 -0.013 0.000 0.854 162 E CB 0.950 30.649 29.700 -0.002 0.000 1.051 162 E HN 0.732 nan 8.360 nan 0.000 0.409 163 I N 0.466 121.039 120.570 0.005 0.000 2.892 163 I HA 0.447 4.617 4.170 0.000 0.000 0.306 163 I C -0.526 175.602 176.117 0.018 0.000 1.078 163 I CA -1.198 60.106 61.300 0.008 0.000 1.032 163 I CB 1.939 39.933 38.000 -0.010 0.000 1.229 163 I HN 0.223 nan 8.210 nan 0.000 0.435 164 D N 3.669 124.083 120.400 0.024 0.000 2.346 164 D HA 0.290 4.930 4.640 0.000 0.000 0.260 164 D C -0.135 176.157 176.300 -0.013 0.000 1.252 164 D CA 0.323 54.332 54.000 0.015 0.000 0.895 164 D CB 1.760 42.573 40.800 0.022 0.000 1.097 164 D HN 0.257 nan 8.370 nan 0.000 0.489 165 V N 0.000 119.911 119.914 -0.004 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 165 V CB 0.000 31.829 31.823 0.010 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556