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 1di0_1_B DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYDHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.767 174.700 0.112 0.000 1.109 11 T CA 0.000 62.185 62.100 0.142 0.000 1.349 11 T CB 0.000 68.971 68.868 0.172 0.000 0.612 12 S N 0.822 116.618 115.700 0.161 0.000 2.707 12 S HA 0.797 5.267 4.470 0.000 0.000 0.303 12 S C -1.371 173.346 174.600 0.195 0.000 1.132 12 S CA -0.526 57.708 58.200 0.056 0.000 1.046 12 S CB -0.193 63.025 63.200 0.030 0.000 1.004 12 S HN 0.929 nan 8.310 nan 0.000 0.483 13 F N 1.241 121.211 119.950 0.033 0.000 2.842 13 F HA 0.706 5.233 4.527 0.000 0.000 0.319 13 F C -1.569 174.274 175.800 0.070 0.000 1.159 13 F CA -1.284 56.740 58.000 0.040 0.000 0.902 13 F CB 0.524 39.552 39.000 0.047 0.000 1.311 13 F HN 0.350 nan 8.300 nan 0.000 0.453 14 K N 1.311 121.877 120.400 0.277 0.000 2.166 14 K HA 0.805 5.125 4.320 0.000 0.000 0.245 14 K C -1.348 175.565 176.600 0.523 0.000 0.967 14 K CA -0.595 55.845 56.287 0.254 0.000 0.863 14 K CB 2.247 34.858 32.500 0.185 0.000 1.107 14 K HN 0.655 nan 8.250 nan 0.000 0.436 15 I N 1.684 122.545 120.570 0.484 0.000 2.466 15 I HA 0.373 4.543 4.170 0.000 0.000 0.289 15 I C -0.758 175.576 176.117 0.361 0.000 1.026 15 I CA -0.956 60.627 61.300 0.471 0.000 1.078 15 I CB 2.041 40.320 38.000 0.466 0.000 1.249 15 I HN 0.630 nan 8.210 nan 0.000 0.429 16 A N 6.386 129.209 122.820 0.005 0.000 2.301 16 A HA 0.571 4.891 4.320 0.000 0.000 0.298 16 A C -1.119 176.491 177.584 0.042 0.000 1.185 16 A CA -0.156 51.763 52.037 -0.197 0.000 0.830 16 A CB 0.331 18.689 19.000 -1.070 0.000 1.112 16 A HN 0.618 nan 8.150 nan 0.000 0.508 17 F N 3.925 123.918 119.950 0.073 0.000 2.366 17 F HA 0.529 5.056 4.527 0.000 0.000 0.366 17 F C -0.524 175.320 175.800 0.073 0.000 1.096 17 F CA -0.674 57.309 58.000 -0.027 0.000 1.060 17 F CB 0.754 39.709 39.000 -0.075 0.000 1.282 17 F HN 0.448 nan 8.300 nan 0.000 0.450 18 I N 6.473 126.945 120.570 -0.162 0.000 2.322 18 I HA 0.184 4.355 4.170 0.000 0.000 0.292 18 I C -0.573 175.491 176.117 -0.089 0.000 1.060 18 I CA -0.269 61.023 61.300 -0.013 0.000 1.309 18 I CB 0.912 38.873 38.000 -0.065 0.000 1.415 18 I HN 0.553 nan 8.210 nan 0.000 0.492 19 Q N 5.977 125.844 119.800 0.111 0.000 2.333 19 Q HA 0.787 5.127 4.340 0.000 0.000 0.267 19 Q C -0.956 175.096 176.000 0.087 0.000 1.012 19 Q CA -1.014 54.861 55.803 0.120 0.000 0.824 19 Q CB 2.294 31.208 28.738 0.294 0.000 1.290 19 Q HN 0.647 nan 8.270 nan 0.000 0.449 20 A N 2.605 125.471 122.820 0.078 0.000 2.388 20 A HA 0.289 4.609 4.320 0.000 0.000 0.257 20 A C 0.550 178.201 177.584 0.112 0.000 1.095 20 A CA -0.624 51.467 52.037 0.089 0.000 0.791 20 A CB 0.422 19.493 19.000 0.118 0.000 1.029 20 A HN 0.791 nan 8.150 nan 0.000 0.489 21 R N 0.583 121.149 120.500 0.111 0.000 2.254 21 R HA -0.021 4.319 4.340 0.000 0.000 0.195 21 R C -0.164 176.214 176.300 0.130 0.000 0.957 21 R CA -0.092 56.064 56.100 0.094 0.000 1.024 21 R CB -0.309 30.028 30.300 0.063 0.000 0.952 21 R HN 0.793 nan 8.270 nan 0.000 0.484 22 W N 3.555 124.856 121.300 0.002 0.000 2.322 22 W HA -0.042 4.618 4.660 0.000 0.000 0.328 22 W C 0.419 176.968 176.519 0.049 0.000 1.395 22 W CA 0.851 58.192 57.345 -0.007 0.000 1.267 22 W CB 0.082 29.574 29.460 0.052 0.000 1.259 22 W HN 0.358 nan 8.180 nan 0.000 0.560 23 H N 2.843 121.664 119.070 -0.415 0.000 2.899 23 H HA -0.249 4.307 4.556 0.000 0.000 0.282 23 H C 1.557 176.702 175.328 -0.306 0.000 1.198 23 H CA 0.918 56.693 56.048 -0.455 0.000 1.140 23 H CB -1.533 27.900 29.762 -0.550 0.000 1.317 23 H HN 0.662 nan 8.280 nan 0.000 0.375 24 A N 0.974 123.712 122.820 -0.136 0.000 2.009 24 A HA -0.285 4.035 4.320 0.000 0.000 0.222 24 A C 2.326 179.823 177.584 -0.146 0.000 1.175 24 A CA 2.185 54.163 52.037 -0.098 0.000 0.651 24 A CB -0.313 18.654 19.000 -0.054 0.000 0.815 24 A HN 0.747 nan 8.150 nan 0.000 0.459 25 D N -0.010 120.302 120.400 -0.147 0.000 2.149 25 D HA -0.183 4.457 4.640 0.000 0.000 0.198 25 D C 1.832 177.936 176.300 -0.325 0.000 0.990 25 D CA 1.614 55.553 54.000 -0.102 0.000 0.839 25 D CB -0.399 40.425 40.800 0.041 0.000 0.948 25 D HN 0.566 nan 8.370 nan 0.000 0.460 26 I N 0.434 120.657 120.570 -0.578 0.000 2.339 26 I HA -0.179 3.991 4.170 0.000 0.000 0.245 26 I C 2.704 178.335 176.117 -0.810 0.000 1.096 26 I CA 0.309 60.996 61.300 -1.021 0.000 1.408 26 I CB 0.001 37.187 38.000 -1.356 0.000 1.092 26 I HN -0.130 nan 8.210 nan 0.000 0.423 27 V N 0.881 120.432 119.914 -0.605 0.000 2.392 27 V HA -0.320 3.800 4.120 0.000 0.000 0.249 27 V C 2.037 178.094 176.094 -0.062 0.000 1.059 27 V CA 1.887 64.027 62.300 -0.268 0.000 1.051 27 V CB -0.771 31.023 31.823 -0.047 0.000 0.658 27 V HN 0.414 nan 8.190 nan 0.000 0.455 28 D N -0.227 120.110 120.400 -0.104 0.000 2.158 28 D HA -0.203 4.437 4.640 0.000 0.000 0.197 28 D C 2.200 178.485 176.300 -0.024 0.000 0.995 28 D CA 1.412 55.386 54.000 -0.043 0.000 0.846 28 D CB -0.136 40.635 40.800 -0.048 0.000 0.941 28 D HN 0.469 nan 8.370 nan 0.000 0.456 29 E N 0.379 120.546 120.200 -0.054 0.000 2.130 29 E HA -0.146 4.204 4.350 0.000 0.000 0.196 29 E C 1.891 178.539 176.600 0.081 0.000 0.998 29 E CA 1.294 57.702 56.400 0.013 0.000 0.806 29 E CB -0.240 29.454 29.700 -0.011 0.000 0.738 29 E HN 0.251 nan 8.360 nan 0.000 0.459 30 A N 0.275 123.194 122.820 0.166 0.000 1.929 30 A HA -0.134 4.186 4.320 0.000 0.000 0.216 30 A C 2.157 179.825 177.584 0.139 0.000 1.176 30 A CA 1.520 53.689 52.037 0.220 0.000 0.628 30 A CB -0.424 18.809 19.000 0.387 0.000 0.816 30 A HN 0.203 nan 8.150 nan 0.000 0.444 31 R N 0.048 120.558 120.500 0.017 0.000 2.073 31 R HA -0.084 4.256 4.340 0.000 0.000 0.229 31 R C 1.961 178.140 176.300 -0.201 0.000 1.120 31 R CA 1.550 57.421 56.100 -0.382 0.000 0.967 31 R CB -0.262 29.751 30.300 -0.478 0.000 0.862 31 R HN 0.439 nan 8.270 nan 0.000 0.436 32 K N 0.211 120.562 120.400 -0.082 0.000 2.032 32 K HA -0.155 4.165 4.320 0.000 0.000 0.209 32 K C 2.231 178.823 176.600 -0.013 0.000 1.048 32 K CA 1.815 58.075 56.287 -0.045 0.000 0.927 32 K CB -0.318 32.171 32.500 -0.019 0.000 0.712 32 K HN 0.168 nan 8.250 nan 0.000 0.441 33 S N 0.639 116.351 115.700 0.021 0.000 2.382 33 S HA -0.164 4.306 4.470 0.000 0.000 0.228 33 S C 1.850 176.472 174.600 0.037 0.000 1.027 33 S CA 0.865 59.082 58.200 0.029 0.000 0.991 33 S CB -0.305 62.924 63.200 0.049 0.000 0.823 33 S HN 0.350 nan 8.310 nan 0.000 0.469 34 F N 1.924 121.819 119.950 -0.092 0.000 2.113 34 F HA 0.019 4.546 4.527 0.000 0.000 0.297 34 F C 2.095 177.832 175.800 -0.105 0.000 1.103 34 F CA 1.530 59.480 58.000 -0.082 0.000 1.248 34 F CB -0.476 38.499 39.000 -0.042 0.000 0.999 34 F HN 0.078 nan 8.300 nan 0.000 0.475 35 V N 0.632 120.565 119.914 0.032 0.000 2.407 35 V HA -0.278 3.842 4.120 0.000 0.000 0.248 35 V C 2.680 178.702 176.094 -0.120 0.000 1.055 35 V CA 1.593 63.855 62.300 -0.065 0.000 1.049 35 V CB -1.524 30.273 31.823 -0.044 0.000 0.662 35 V HN 0.502 nan 8.190 nan 0.000 0.455 36 A N -0.534 122.233 122.820 -0.090 0.000 1.835 36 A HA -0.217 4.103 4.320 0.000 0.000 0.215 36 A C 2.282 179.804 177.584 -0.102 0.000 1.199 36 A CA 1.696 53.688 52.037 -0.076 0.000 0.615 36 A CB -0.591 18.380 19.000 -0.047 0.000 0.838 36 A HN 0.457 nan 8.150 nan 0.000 0.444 37 E N -0.269 119.852 120.200 -0.131 0.000 2.118 37 E HA -0.171 4.179 4.350 0.000 0.000 0.195 37 E C 2.052 178.548 176.600 -0.174 0.000 0.992 37 E CA 0.827 57.141 56.400 -0.143 0.000 0.804 37 E CB -0.296 29.277 29.700 -0.211 0.000 0.741 37 E HN 0.529 nan 8.360 nan 0.000 0.458 38 L N 0.165 121.219 121.223 -0.282 0.000 2.046 38 L HA -0.207 4.133 4.340 0.000 0.000 0.208 38 L C 2.461 179.236 176.870 -0.159 0.000 1.077 38 L CA 1.458 56.133 54.840 -0.276 0.000 0.747 38 L CB -0.793 41.015 42.059 -0.419 0.000 0.896 38 L HN 0.079 nan 8.230 nan 0.000 0.432 39 A N -0.246 122.496 122.820 -0.130 0.000 1.877 39 A HA -0.198 4.122 4.320 0.000 0.000 0.216 39 A C 2.504 180.052 177.584 -0.060 0.000 1.186 39 A CA 1.875 53.861 52.037 -0.085 0.000 0.620 39 A CB -0.699 18.259 19.000 -0.069 0.000 0.822 39 A HN 0.471 nan 8.150 nan 0.000 0.443 40 A N -0.441 122.348 122.820 -0.051 0.000 1.865 40 A HA -0.202 4.118 4.320 0.000 0.000 0.217 40 A C 2.076 179.649 177.584 -0.018 0.000 1.191 40 A CA 2.353 54.374 52.037 -0.027 0.000 0.623 40 A CB -0.470 18.520 19.000 -0.016 0.000 0.826 40 A HN 0.395 nan 8.150 nan 0.000 0.444 41 K N -0.806 119.584 120.400 -0.016 0.000 2.362 41 K HA -0.045 4.275 4.320 0.000 0.000 0.200 41 K C 1.534 178.128 176.600 -0.009 0.000 1.046 41 K CA 1.587 57.876 56.287 0.004 0.000 0.952 41 K CB -0.067 32.454 32.500 0.035 0.000 0.753 41 K HN 0.729 nan 8.250 nan 0.000 0.466 42 T N -5.858 108.675 114.554 -0.034 0.000 3.058 42 T HA 0.358 4.708 4.350 0.000 0.000 0.278 42 T C 1.320 175.996 174.700 -0.040 0.000 0.974 42 T CA 0.306 62.384 62.100 -0.036 0.000 0.893 42 T CB 0.736 69.562 68.868 -0.069 0.000 1.138 42 T HN 0.189 nan 8.240 nan 0.000 0.529 43 G N 1.542 110.319 108.800 -0.038 0.000 4.655 43 G HA2 -0.039 3.921 3.960 0.000 0.000 0.220 43 G HA3 -0.039 3.921 3.960 0.000 0.000 0.220 43 G C 0.897 175.770 174.900 -0.045 0.000 1.403 43 G CA 0.301 45.380 45.100 -0.034 0.000 0.931 43 G HN 1.722 nan 8.290 nan 0.000 0.654 44 G N -1.149 107.617 108.800 -0.057 0.000 4.616 44 G HA2 0.433 4.393 3.960 0.000 0.000 0.214 44 G HA3 0.433 4.393 3.960 0.000 0.000 0.214 44 G C 1.124 175.977 174.900 -0.078 0.000 0.653 44 G CA 1.338 46.400 45.100 -0.063 0.000 0.816 44 G HN 1.867 nan 8.290 nan 0.000 0.601 45 S N -0.215 115.435 115.700 -0.083 0.000 2.555 45 S HA 0.265 4.735 4.470 0.000 0.000 0.230 45 S C 0.584 175.072 174.600 -0.186 0.000 0.978 45 S CA 0.417 58.560 58.200 -0.095 0.000 0.934 45 S CB 0.432 63.597 63.200 -0.059 0.000 0.766 45 S HN 0.326 nan 8.310 nan 0.000 0.533 46 V N 3.290 123.056 119.914 -0.246 0.000 2.349 46 V HA 0.339 4.459 4.120 0.000 0.000 0.284 46 V C -0.263 175.685 176.094 -0.243 0.000 1.014 46 V CA -0.903 61.135 62.300 -0.437 0.000 0.826 46 V CB 1.320 32.792 31.823 -0.585 0.000 1.009 46 V HN 0.523 nan 8.190 nan 0.000 0.431 47 E N 4.584 124.684 120.200 -0.167 0.000 2.204 47 E HA 0.683 5.033 4.350 0.000 0.000 0.276 47 E C -1.270 175.360 176.600 0.050 0.000 0.974 47 E CA -0.777 55.594 56.400 -0.049 0.000 0.815 47 E CB 2.390 32.078 29.700 -0.019 0.000 1.119 47 E HN 0.296 nan 8.360 nan 0.000 0.393 48 V N 2.906 122.871 119.914 0.086 0.000 2.370 48 V HA 0.176 4.296 4.120 0.000 0.000 0.283 48 V C -0.165 176.033 176.094 0.173 0.000 1.023 48 V CA -0.665 61.748 62.300 0.188 0.000 0.857 48 V CB 1.014 32.968 31.823 0.218 0.000 0.985 48 V HN 0.696 nan 8.190 nan 0.000 0.443 49 E N 4.198 124.556 120.200 0.263 0.000 2.197 49 E HA 0.477 4.827 4.350 0.000 0.000 0.281 49 E C -1.114 175.561 176.600 0.125 0.000 0.995 49 E CA -0.768 55.735 56.400 0.172 0.000 0.808 49 E CB 2.069 31.977 29.700 0.347 0.000 1.093 49 E HN 0.409 nan 8.360 nan 0.000 0.394 50 I N 3.121 123.626 120.570 -0.107 0.000 2.353 50 I HA 0.246 4.416 4.170 0.000 0.000 0.293 50 I C -0.707 175.243 176.117 -0.277 0.000 0.992 50 I CA -0.206 61.083 61.300 -0.019 0.000 1.268 50 I CB 0.325 38.312 38.000 -0.022 0.000 1.387 50 I HN 0.361 nan 8.210 nan 0.000 0.478 51 F N 3.960 123.991 119.950 0.135 0.000 2.493 51 F HA 0.438 4.965 4.527 0.000 0.000 0.329 51 F C 0.278 176.132 175.800 0.090 0.000 1.126 51 F CA -0.935 57.141 58.000 0.128 0.000 0.937 51 F CB 1.210 40.316 39.000 0.177 0.000 1.146 51 F HN 0.352 nan 8.300 nan 0.000 0.442 52 D N 1.716 122.226 120.400 0.182 0.000 2.294 52 D HA 0.628 5.268 4.640 0.000 0.000 0.250 52 D C -0.813 175.486 176.300 -0.002 0.000 1.058 52 D CA -0.073 53.980 54.000 0.088 0.000 0.950 52 D CB 2.549 43.382 40.800 0.054 0.000 1.158 52 D HN 0.267 nan 8.370 nan 0.000 0.453 53 V N 1.961 121.851 119.914 -0.039 0.000 3.000 53 V HA 0.106 4.226 4.120 0.000 0.000 0.300 53 V C -1.876 174.199 176.094 -0.032 0.000 1.251 53 V CA -1.325 60.897 62.300 -0.129 0.000 0.972 53 V CB 2.545 34.227 31.823 -0.236 0.000 1.065 53 V HN 0.300 nan 8.190 nan 0.000 0.431 54 P HA 0.025 nan 4.420 nan 0.000 0.213 54 P C 0.465 177.796 177.300 0.052 0.000 1.170 54 P CA 1.793 64.907 63.100 0.023 0.000 0.902 54 P CB 0.223 31.930 31.700 0.011 0.000 0.789 55 G N -3.382 105.436 108.800 0.031 0.000 2.866 55 G HA2 0.491 4.451 3.960 0.000 0.000 0.289 55 G HA3 0.491 4.451 3.960 0.000 0.000 0.289 55 G C 0.568 175.497 174.900 0.047 0.000 1.396 55 G CA 0.036 45.163 45.100 0.044 0.000 0.848 55 G HN 0.101 nan 8.290 nan 0.000 0.515 56 A N -0.953 121.900 122.820 0.054 0.000 1.883 56 A HA -0.080 4.240 4.320 0.000 0.000 0.217 56 A C 2.027 179.658 177.584 0.077 0.000 1.186 56 A CA 2.189 54.259 52.037 0.056 0.000 0.624 56 A CB -0.962 18.068 19.000 0.049 0.000 0.822 56 A HN 0.787 nan 8.150 nan 0.000 0.444 57 Y N 0.692 120.961 120.300 -0.051 0.000 2.365 57 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 57 Y C 1.949 177.826 175.900 -0.039 0.000 1.162 57 Y CA 2.053 60.127 58.100 -0.043 0.000 1.260 57 Y CB -0.068 38.363 38.460 -0.047 0.000 0.976 57 Y HN 0.403 nan 8.280 nan 0.000 0.548 58 E N -0.470 119.771 120.200 0.067 0.000 2.435 58 E HA -0.023 4.327 4.350 0.000 0.000 0.195 58 E C 2.036 178.601 176.600 -0.058 0.000 1.029 58 E CA 0.526 56.919 56.400 -0.012 0.000 0.865 58 E CB -0.208 29.473 29.700 -0.032 0.000 0.833 58 E HN 0.530 nan 8.360 nan 0.000 0.510 59 I N 1.042 121.576 120.570 -0.060 0.000 2.179 59 I HA -0.186 3.984 4.170 0.000 0.000 0.242 59 I C -0.775 175.306 176.117 -0.061 0.000 1.088 59 I CA 1.025 62.290 61.300 -0.059 0.000 1.357 59 I CB -1.183 36.777 38.000 -0.066 0.000 1.051 59 I HN 0.100 nan 8.210 nan 0.000 0.409 60 P HA -0.191 nan 4.420 nan 0.000 0.215 60 P C 1.864 179.118 177.300 -0.076 0.000 1.157 60 P CA 1.204 64.243 63.100 -0.102 0.000 0.868 60 P CB 0.003 31.616 31.700 -0.145 0.000 0.788 61 L N -1.633 119.550 121.223 -0.067 0.000 2.141 61 L HA -0.145 4.195 4.340 0.000 0.000 0.209 61 L C 2.223 179.093 176.870 0.001 0.000 1.094 61 L CA 2.000 56.818 54.840 -0.035 0.000 0.763 61 L CB -1.371 40.675 42.059 -0.022 0.000 0.908 61 L HN -0.030 nan 8.230 nan 0.000 0.437 62 H N -0.478 118.532 119.070 -0.100 0.000 2.321 62 H HA -0.007 4.549 4.556 0.000 0.000 0.300 62 H C 2.188 177.414 175.328 -0.170 0.000 1.087 62 H CA 1.677 57.652 56.048 -0.121 0.000 1.319 62 H CB -0.202 29.494 29.762 -0.109 0.000 1.379 62 H HN 0.451 nan 8.280 nan 0.000 0.501 63 A N 0.647 123.427 122.820 -0.067 0.000 1.883 63 A HA -0.242 4.078 4.320 0.000 0.000 0.217 63 A C 2.268 179.775 177.584 -0.129 0.000 1.186 63 A CA 2.025 53.979 52.037 -0.138 0.000 0.624 63 A CB -0.594 18.339 19.000 -0.112 0.000 0.822 63 A HN 0.457 nan 8.150 nan 0.000 0.444 64 K N -1.094 119.250 120.400 -0.095 0.000 2.063 64 K HA -0.141 4.179 4.320 0.000 0.000 0.208 64 K C 2.039 178.587 176.600 -0.088 0.000 1.048 64 K CA 1.903 58.143 56.287 -0.078 0.000 0.928 64 K CB -0.318 32.145 32.500 -0.063 0.000 0.713 64 K HN 0.470 nan 8.250 nan 0.000 0.442 65 T N 1.550 116.032 114.554 -0.119 0.000 2.737 65 T HA -0.089 4.261 4.350 0.000 0.000 0.265 65 T C 1.772 176.388 174.700 -0.141 0.000 1.038 65 T CA 1.262 63.285 62.100 -0.130 0.000 1.144 65 T CB -0.111 68.652 68.868 -0.175 0.000 0.866 65 T HN 0.140 nan 8.240 nan 0.000 0.434 66 L N 0.755 121.841 121.223 -0.229 0.000 2.017 66 L HA -0.070 4.270 4.340 0.000 0.000 0.208 66 L C 3.078 179.937 176.870 -0.019 0.000 1.073 66 L CA 1.226 55.944 54.840 -0.203 0.000 0.745 66 L CB -0.706 41.042 42.059 -0.518 0.000 0.894 66 L HN 0.235 nan 8.230 nan 0.000 0.432 67 A N 0.040 122.828 122.820 -0.053 0.000 1.908 67 A HA -0.253 4.067 4.320 0.000 0.000 0.218 67 A C 2.319 179.919 177.584 0.028 0.000 1.181 67 A CA 1.728 53.774 52.037 0.016 0.000 0.627 67 A CB -0.565 18.422 19.000 -0.021 0.000 0.818 67 A HN 0.304 nan 8.150 nan 0.000 0.445 68 R N -0.323 120.173 120.500 -0.005 0.000 2.339 68 R HA -0.042 4.298 4.340 0.000 0.000 0.199 68 R C 1.783 178.087 176.300 0.008 0.000 1.018 68 R CA 1.195 57.294 56.100 -0.003 0.000 1.036 68 R CB -0.326 29.964 30.300 -0.018 0.000 0.899 68 R HN 0.763 nan 8.270 nan 0.000 0.473 69 T N -4.312 110.259 114.554 0.029 0.000 3.113 69 T HA 0.127 4.477 4.350 0.000 0.000 0.256 69 T C 1.549 176.249 174.700 0.001 0.000 1.131 69 T CA 0.554 62.667 62.100 0.021 0.000 1.074 69 T CB 0.447 69.342 68.868 0.045 0.000 0.944 69 T HN 0.317 nan 8.240 nan 0.000 0.516 70 G N 2.152 110.959 108.800 0.012 0.000 2.245 70 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 70 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 70 G C 1.168 176.031 174.900 -0.063 0.000 0.985 70 G CA 0.428 45.522 45.100 -0.011 0.000 0.625 70 G HN 0.565 nan 8.290 nan 0.000 0.536 71 R N -0.795 119.606 120.500 -0.166 0.000 2.280 71 R HA 0.181 4.521 4.340 0.000 0.000 0.207 71 R C 0.113 176.081 176.300 -0.553 0.000 1.043 71 R CA 0.810 56.653 56.100 -0.429 0.000 1.006 71 R CB 0.024 29.880 30.300 -0.740 0.000 0.885 71 R HN 0.525 nan 8.270 nan 0.000 0.467 72 Y N -1.818 118.520 120.300 0.063 0.000 2.485 72 Y HA 0.403 4.953 4.550 0.000 0.000 0.345 72 Y C 0.759 176.716 175.900 0.095 0.000 0.998 72 Y CA -0.909 57.255 58.100 0.107 0.000 1.059 72 Y CB 1.563 40.082 38.460 0.098 0.000 1.234 72 Y HN -0.223 nan 8.280 nan 0.000 0.461 73 A N 1.431 124.433 122.820 0.304 0.000 2.132 73 A HA 0.625 4.945 4.320 0.000 0.000 0.213 73 A C 0.660 178.306 177.584 0.103 0.000 1.154 73 A CA 1.013 53.113 52.037 0.106 0.000 0.753 73 A CB -0.156 18.773 19.000 -0.118 0.000 0.826 73 A HN 0.828 nan 8.150 nan 0.000 0.469 74 A N -1.102 121.851 122.820 0.223 0.000 2.599 74 A HA 0.662 4.982 4.320 0.000 0.000 0.294 74 A C -1.324 176.338 177.584 0.131 0.000 1.055 74 A CA -0.432 51.698 52.037 0.155 0.000 0.683 74 A CB 0.596 19.698 19.000 0.171 0.000 1.278 74 A HN 0.222 nan 8.150 nan 0.000 0.412 75 I N 0.792 121.375 120.570 0.022 0.000 2.608 75 I HA 0.587 4.757 4.170 0.000 0.000 0.295 75 I C -0.919 175.124 176.117 -0.123 0.000 1.049 75 I CA -1.111 60.136 61.300 -0.088 0.000 1.063 75 I CB 2.289 40.199 38.000 -0.151 0.000 1.248 75 I HN 0.370 nan 8.210 nan 0.000 0.424 76 V N 3.628 123.393 119.914 -0.248 0.000 2.540 76 V HA 0.684 4.804 4.120 0.000 0.000 0.302 76 V C 0.218 175.971 176.094 -0.568 0.000 1.035 76 V CA -0.519 61.522 62.300 -0.432 0.000 0.873 76 V CB 1.804 33.196 31.823 -0.720 0.000 0.992 76 V HN 0.897 nan 8.190 nan 0.000 0.428 77 G N 2.840 111.386 108.800 -0.424 0.000 2.422 77 G HA2 0.725 4.685 3.960 0.000 0.000 0.317 77 G HA3 0.725 4.685 3.960 0.000 0.000 0.317 77 G C -0.636 174.060 174.900 -0.339 0.000 1.210 77 G CA -0.296 44.597 45.100 -0.345 0.000 0.930 77 G HN 1.107 nan 8.290 nan 0.000 0.468 78 A N 1.163 123.789 122.820 -0.322 0.000 2.356 78 A HA 0.991 5.311 4.320 0.000 0.000 0.310 78 A C -0.097 177.525 177.584 0.063 0.000 1.075 78 A CA -0.076 51.894 52.037 -0.112 0.000 0.746 78 A CB 1.650 20.602 19.000 -0.081 0.000 1.221 78 A HN 2.070 nan 8.150 nan 0.000 0.443 79 A N 1.279 124.202 122.820 0.172 0.000 2.609 79 A HA 0.792 5.112 4.320 0.000 0.000 0.291 79 A C -1.643 176.171 177.584 0.384 0.000 1.096 79 A CA -0.442 51.732 52.037 0.229 0.000 0.684 79 A CB 0.895 19.981 19.000 0.143 0.000 1.282 79 A HN 1.604 nan 8.150 nan 0.000 0.412 80 F N 1.364 121.409 119.950 0.159 0.000 2.449 80 F HA 0.633 5.160 4.527 0.000 0.000 0.342 80 F C -1.016 174.875 175.800 0.151 0.000 1.127 80 F CA -0.563 57.507 58.000 0.116 0.000 0.975 80 F CB 1.797 40.695 39.000 -0.170 0.000 1.146 80 F HN 0.330 nan 8.300 nan 0.000 0.444 81 V N 8.238 128.018 119.914 -0.224 0.000 2.349 81 V HA 0.223 4.343 4.120 0.000 0.000 0.284 81 V C -0.177 175.609 176.094 -0.514 0.000 1.014 81 V CA -0.786 61.373 62.300 -0.234 0.000 0.826 81 V CB 1.309 33.037 31.823 -0.158 0.000 1.009 81 V HN 0.619 nan 8.190 nan 0.000 0.431 82 I N 4.689 124.982 120.570 -0.463 0.000 2.347 82 I HA 0.281 4.451 4.170 0.000 0.000 0.294 82 I C -0.095 175.711 176.117 -0.518 0.000 1.090 82 I CA 0.408 61.382 61.300 -0.543 0.000 1.314 82 I CB 0.690 38.542 38.000 -0.247 0.000 1.423 82 I HN 0.641 nan 8.210 nan 0.000 0.503 83 D N 6.203 126.350 120.400 -0.422 0.000 2.256 83 D HA 0.617 5.257 4.640 0.000 0.000 0.250 83 D C 0.036 176.099 176.300 -0.395 0.000 1.093 83 D CA 0.632 54.457 54.000 -0.292 0.000 0.882 83 D CB 1.354 42.018 40.800 -0.227 0.000 1.185 83 D HN 0.892 nan 8.370 nan 0.000 0.437 84 G N 0.988 109.676 108.800 -0.187 0.000 2.906 84 G HA2 0.525 4.485 3.960 0.000 0.000 0.686 84 G HA3 0.525 4.485 3.960 0.000 0.000 0.686 84 G C -0.025 174.901 174.900 0.043 0.000 1.170 84 G CA -0.189 44.629 45.100 -0.471 0.000 0.775 84 G HN 1.217 nan 8.290 nan 0.000 0.630 85 G N 0.059 109.039 108.800 0.301 0.000 2.339 85 G HA2 0.451 4.411 3.960 0.000 0.000 0.275 85 G HA3 0.451 4.411 3.960 0.000 0.000 0.275 85 G C 0.751 175.792 174.900 0.235 0.000 1.323 85 G CA 0.143 45.441 45.100 0.332 0.000 0.927 85 G HN 1.310 nan 8.290 nan 0.000 0.486 86 I N -0.059 120.635 120.570 0.207 0.000 2.361 86 I HA 0.057 4.228 4.170 0.000 0.000 0.251 86 I C 0.986 176.947 176.117 -0.259 0.000 1.133 86 I CA 1.004 62.305 61.300 0.002 0.000 1.413 86 I CB -1.231 36.773 38.000 0.007 0.000 1.073 86 I HN 0.280 nan 8.210 nan 0.000 0.424 87 Y N 1.566 121.855 120.300 -0.019 0.000 2.327 87 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 87 Y C 0.746 176.483 175.900 -0.272 0.000 1.035 87 Y CA -1.089 56.903 58.100 -0.181 0.000 1.165 87 Y CB 0.160 38.413 38.460 -0.344 0.000 1.181 87 Y HN -0.035 nan 8.280 nan 0.000 0.494 88 D N 2.261 122.580 120.400 -0.135 0.000 2.401 88 D HA -0.002 4.638 4.640 0.000 0.000 0.254 88 D C 0.021 176.210 176.300 -0.184 0.000 1.192 88 D CA 0.652 54.582 54.000 -0.118 0.000 0.885 88 D CB 0.437 41.215 40.800 -0.037 0.000 1.147 88 D HN 0.717 nan 8.370 nan 0.000 0.478 89 H N 0.494 119.503 119.070 -0.102 0.000 3.058 89 H HA 0.029 4.585 4.556 0.000 0.000 0.266 89 H C 1.121 176.358 175.328 -0.152 0.000 1.135 89 H CA -0.155 55.837 56.048 -0.092 0.000 1.174 89 H CB 0.775 30.465 29.762 -0.120 0.000 1.581 89 H HN 0.368 nan 8.280 nan 0.000 0.553 90 D N 0.584 120.881 120.400 -0.171 0.000 2.178 90 D HA -0.195 4.445 4.640 0.000 0.000 0.202 90 D C 1.563 177.766 176.300 -0.162 0.000 0.974 90 D CA 0.791 54.666 54.000 -0.208 0.000 0.841 90 D CB -0.650 39.979 40.800 -0.285 0.000 0.953 90 D HN 0.355 nan 8.370 nan 0.000 0.478 91 F N 1.146 121.101 119.950 0.007 0.000 2.091 91 F HA -0.216 4.311 4.527 0.000 0.000 0.299 91 F C 2.780 178.602 175.800 0.038 0.000 1.103 91 F CA 0.955 58.961 58.000 0.011 0.000 1.228 91 F CB -0.484 38.511 39.000 -0.007 0.000 0.984 91 F HN -0.136 nan 8.300 nan 0.000 0.477 92 V N 0.039 120.082 119.914 0.215 0.000 2.295 92 V HA -0.310 3.810 4.120 0.000 0.000 0.246 92 V C 2.565 178.742 176.094 0.138 0.000 1.049 92 V CA 1.734 64.145 62.300 0.185 0.000 1.024 92 V CB -1.280 30.599 31.823 0.093 0.000 0.648 92 V HN 0.391 nan 8.190 nan 0.000 0.447 93 A N -0.342 122.510 122.820 0.053 0.000 1.917 93 A HA -0.276 4.044 4.320 0.000 0.000 0.219 93 A C 2.401 179.996 177.584 0.017 0.000 1.182 93 A CA 2.725 54.766 52.037 0.006 0.000 0.633 93 A CB -1.082 17.888 19.000 -0.049 0.000 0.819 93 A HN 0.498 nan 8.150 nan 0.000 0.448 94 T N 0.054 114.627 114.554 0.032 0.000 2.746 94 T HA -0.017 4.333 4.350 0.000 0.000 0.267 94 T C 2.176 176.905 174.700 0.049 0.000 1.039 94 T CA 1.607 63.730 62.100 0.037 0.000 1.142 94 T CB -0.412 68.489 68.868 0.056 0.000 0.866 94 T HN 0.615 nan 8.240 nan 0.000 0.444 95 A N 0.556 123.432 122.820 0.093 0.000 1.969 95 A HA 0.008 4.328 4.320 0.000 0.000 0.218 95 A C 2.495 180.070 177.584 -0.015 0.000 1.169 95 A CA 1.075 53.150 52.037 0.064 0.000 0.635 95 A CB -0.649 18.447 19.000 0.160 0.000 0.810 95 A HN 0.381 nan 8.150 nan 0.000 0.445 96 V N -0.354 119.562 119.914 0.004 0.000 2.446 96 V HA -0.126 3.994 4.120 0.000 0.000 0.244 96 V C 2.291 178.358 176.094 -0.044 0.000 1.039 96 V CA 1.596 63.870 62.300 -0.043 0.000 1.045 96 V CB -0.458 31.360 31.823 -0.008 0.000 0.681 96 V HN 0.548 nan 8.190 nan 0.000 0.459 97 I N 0.474 121.027 120.570 -0.027 0.000 2.439 97 I HA -0.171 3.999 4.170 0.000 0.000 0.251 97 I C 2.093 178.190 176.117 -0.033 0.000 1.139 97 I CA 1.473 62.753 61.300 -0.034 0.000 1.438 97 I CB -0.381 37.601 38.000 -0.030 0.000 1.085 97 I HN 0.388 nan 8.210 nan 0.000 0.427 98 N N 0.385 119.070 118.700 -0.026 0.000 2.216 98 N HA -0.087 4.653 4.740 0.000 0.000 0.183 98 N C 2.036 177.522 175.510 -0.039 0.000 1.017 98 N CA 0.928 53.963 53.050 -0.025 0.000 0.861 98 N CB -0.196 38.284 38.487 -0.013 0.000 0.986 98 N HN 0.343 nan 8.380 nan 0.000 0.428 99 G N 1.079 109.846 108.800 -0.056 0.000 2.418 99 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 99 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 99 G C 1.468 176.324 174.900 -0.073 0.000 1.158 99 G CA 0.520 45.573 45.100 -0.077 0.000 0.771 99 G HN 0.164 nan 8.290 nan 0.000 0.545 100 M N -0.620 118.938 119.600 -0.070 0.000 2.132 100 M HA 0.016 4.496 4.480 0.000 0.000 0.263 100 M C 2.542 178.809 176.300 -0.054 0.000 1.065 100 M CA 1.409 56.668 55.300 -0.068 0.000 1.122 100 M CB -0.234 32.323 32.600 -0.072 0.000 1.365 100 M HN 0.328 nan 8.290 nan 0.000 0.411 101 M N 0.676 120.249 119.600 -0.045 0.000 2.080 101 M HA -0.252 4.228 4.480 0.000 0.000 0.260 101 M C 2.062 178.342 176.300 -0.034 0.000 1.068 101 M CA 1.960 57.239 55.300 -0.035 0.000 1.109 101 M CB -0.711 31.872 32.600 -0.028 0.000 1.342 101 M HN 0.243 nan 8.290 nan 0.000 0.405 102 Q N -0.827 118.951 119.800 -0.037 0.000 2.124 102 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 102 Q C 1.838 177.816 176.000 -0.037 0.000 0.977 102 Q CA 2.013 57.795 55.803 -0.035 0.000 0.850 102 Q CB -0.073 28.642 28.738 -0.038 0.000 0.901 102 Q HN 0.485 nan 8.270 nan 0.000 0.429 103 V N 1.609 121.496 119.914 -0.045 0.000 2.358 103 V HA -0.287 3.833 4.120 0.000 0.000 0.246 103 V C 2.431 178.502 176.094 -0.039 0.000 1.047 103 V CA 2.149 64.421 62.300 -0.046 0.000 1.035 103 V CB -0.655 31.132 31.823 -0.059 0.000 0.658 103 V HN 0.573 nan 8.190 nan 0.000 0.452 104 Q N -0.324 119.453 119.800 -0.038 0.000 2.230 104 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 104 Q C 2.135 178.121 176.000 -0.024 0.000 0.963 104 Q CA 1.562 57.346 55.803 -0.030 0.000 0.866 104 Q CB -0.336 28.384 28.738 -0.030 0.000 0.931 104 Q HN 0.525 nan 8.270 nan 0.000 0.452 105 L N 0.586 121.794 121.223 -0.024 0.000 2.156 105 L HA -0.087 4.253 4.340 0.000 0.000 0.208 105 L C 2.535 179.394 176.870 -0.019 0.000 1.095 105 L CA 1.421 56.250 54.840 -0.020 0.000 0.770 105 L CB -0.170 41.878 42.059 -0.019 0.000 0.914 105 L HN 0.412 nan 8.230 nan 0.000 0.439 106 E N -0.407 119.780 120.200 -0.021 0.000 2.140 106 E HA -0.142 4.208 4.350 0.000 0.000 0.191 106 E C 1.846 178.435 176.600 -0.019 0.000 0.973 106 E CA 1.386 57.774 56.400 -0.020 0.000 0.829 106 E CB 0.314 30.000 29.700 -0.024 0.000 0.781 106 E HN 0.430 nan 8.360 nan 0.000 0.466 107 T N -2.494 112.048 114.554 -0.020 0.000 3.022 107 T HA 0.119 4.469 4.350 0.000 0.000 0.250 107 T C 0.368 175.061 174.700 -0.012 0.000 1.060 107 T CA 0.294 62.384 62.100 -0.016 0.000 1.013 107 T CB 0.112 68.969 68.868 -0.018 0.000 0.982 107 T HN 0.218 nan 8.240 nan 0.000 0.508 108 E N 0.152 120.344 120.200 -0.014 0.000 2.722 108 E HA -0.131 4.220 4.350 0.000 0.000 0.265 108 E C -0.801 175.793 176.600 -0.009 0.000 1.081 108 E CA 0.303 56.695 56.400 -0.012 0.000 0.781 108 E CB -2.248 27.445 29.700 -0.012 0.000 1.372 108 E HN 0.494 nan 8.360 nan 0.000 0.423 109 V N 0.701 120.611 119.914 -0.007 0.000 2.398 109 V HA 0.297 4.417 4.120 0.000 0.000 0.286 109 V C -1.992 174.099 176.094 -0.006 0.000 1.026 109 V CA -1.855 60.446 62.300 0.002 0.000 0.868 109 V CB 1.456 33.289 31.823 0.017 0.000 0.982 109 V HN -0.073 nan 8.190 nan 0.000 0.443 110 P HA 0.094 nan 4.420 nan 0.000 0.264 110 P C -0.729 176.564 177.300 -0.012 0.000 1.193 110 P CA 0.202 63.299 63.100 -0.006 0.000 0.763 110 P CB 0.486 32.188 31.700 0.003 0.000 0.810 111 V N 5.534 125.432 119.914 -0.027 0.000 2.378 111 V HA 0.242 4.362 4.120 0.000 0.000 0.288 111 V C 0.024 176.087 176.094 -0.052 0.000 1.016 111 V CA -0.533 61.736 62.300 -0.050 0.000 0.840 111 V CB 1.190 32.973 31.823 -0.066 0.000 0.994 111 V HN 0.321 nan 8.190 nan 0.000 0.431 112 L N 3.819 125.006 121.223 -0.059 0.000 2.325 112 L HA 0.575 4.915 4.340 0.000 0.000 0.279 112 L C 0.518 177.324 176.870 -0.107 0.000 1.054 112 L CA 0.399 55.205 54.840 -0.057 0.000 0.804 112 L CB 1.765 43.815 42.059 -0.016 0.000 1.200 112 L HN 0.643 nan 8.230 nan 0.000 0.436 113 S N 1.667 117.315 115.700 -0.088 0.000 2.462 113 S HA 0.644 5.114 4.470 0.000 0.000 0.294 113 S C -0.283 174.248 174.600 -0.115 0.000 1.144 113 S CA -0.527 57.610 58.200 -0.105 0.000 1.088 113 S CB 0.871 64.026 63.200 -0.075 0.000 1.009 113 S HN 0.347 nan 8.310 nan 0.000 0.484 114 V N 5.665 125.494 119.914 -0.142 0.000 2.711 114 V HA 0.287 4.407 4.120 0.000 0.000 0.335 114 V C -0.702 175.343 176.094 -0.081 0.000 1.235 114 V CA -0.438 61.772 62.300 -0.150 0.000 1.250 114 V CB 0.827 32.557 31.823 -0.154 0.000 1.469 114 V HN 0.702 nan 8.190 nan 0.000 0.646 115 V N 3.480 123.359 119.914 -0.058 0.000 2.294 115 V HA 0.460 4.580 4.120 0.000 0.000 0.272 115 V C -0.368 175.723 176.094 -0.005 0.000 1.027 115 V CA -0.362 61.944 62.300 0.009 0.000 0.823 115 V CB 1.567 33.379 31.823 -0.019 0.000 1.030 115 V HN 0.252 nan 8.190 nan 0.000 0.457 116 L N 4.539 125.799 121.223 0.063 0.000 2.309 116 L HA 0.669 5.009 4.340 0.000 0.000 0.282 116 L C 0.440 177.285 176.870 -0.041 0.000 1.036 116 L CA 0.091 54.948 54.840 0.029 0.000 0.806 116 L CB 1.742 43.826 42.059 0.042 0.000 1.220 116 L HN 0.554 nan 8.230 nan 0.000 0.429 117 T N 3.496 117.982 114.554 -0.113 0.000 2.963 117 T HA 0.434 4.785 4.350 0.000 0.000 0.328 117 T C -2.304 172.256 174.700 -0.234 0.000 1.048 117 T CA -0.931 61.024 62.100 -0.241 0.000 1.033 117 T CB 1.351 70.090 68.868 -0.215 0.000 1.010 117 T HN 0.392 nan 8.240 nan 0.000 0.469 118 P HA 0.230 nan 4.420 nan 0.000 0.274 118 P C 0.626 177.866 177.300 -0.101 0.000 1.237 118 P CA -0.391 62.661 63.100 -0.080 0.000 0.793 118 P CB 1.059 32.729 31.700 -0.049 0.000 0.977 119 H N 0.065 119.185 119.070 0.084 0.000 2.457 119 H HA -0.083 4.473 4.556 0.000 0.000 0.297 119 H C 0.234 175.651 175.328 0.148 0.000 1.092 119 H CA 1.559 57.663 56.048 0.093 0.000 1.309 119 H CB 0.122 29.960 29.762 0.127 0.000 1.382 119 H HN 0.497 nan 8.280 nan 0.000 0.535 120 H N -1.370 117.828 119.070 0.213 0.000 4.662 120 H HA 0.067 4.623 4.556 0.000 0.000 0.650 120 H C -0.889 174.557 175.328 0.198 0.000 1.906 120 H CA 0.074 56.213 56.048 0.152 0.000 1.601 120 H CB -0.454 29.391 29.762 0.139 0.000 3.660 120 H HN 0.301 nan 8.280 nan 0.000 0.511 121 S N 4.243 120.009 115.700 0.111 0.000 2.859 121 S HA -0.150 4.320 4.470 0.000 0.000 0.857 121 S C 1.383 176.116 174.600 0.221 0.000 0.890 121 S CA 0.691 58.970 58.200 0.131 0.000 1.462 121 S CB -0.103 63.180 63.200 0.138 0.000 1.049 121 S HN 0.962 nan 8.310 nan 0.000 0.232 122 K N 3.434 123.912 120.400 0.130 0.000 2.277 122 K HA -0.255 4.065 4.320 0.000 0.000 0.206 122 K C 1.426 178.126 176.600 0.168 0.000 1.044 122 K CA 2.276 58.642 56.287 0.131 0.000 0.932 122 K CB -0.858 31.675 32.500 0.055 0.000 0.726 122 K HN 0.763 nan 8.250 nan 0.000 0.473 123 E N 0.925 121.241 120.200 0.194 0.000 2.023 123 E HA -0.185 4.165 4.350 0.000 0.000 0.196 123 E C 2.096 178.775 176.600 0.131 0.000 1.003 123 E CA 1.744 58.238 56.400 0.157 0.000 0.809 123 E CB -0.338 29.506 29.700 0.240 0.000 0.755 123 E HN 0.677 nan 8.360 nan 0.000 0.449 124 H N -1.063 118.104 119.070 0.160 0.000 2.355 124 H HA 0.048 4.604 4.556 0.000 0.000 0.303 124 H C 2.144 177.634 175.328 0.270 0.000 1.061 124 H CA 1.091 57.267 56.048 0.212 0.000 1.368 124 H CB -0.562 29.429 29.762 0.382 0.000 1.412 124 H HN 0.300 nan 8.280 nan 0.000 0.523 125 H N 0.666 119.963 119.070 0.378 0.000 2.431 125 H HA -0.142 4.414 4.556 0.000 0.000 0.297 125 H C 0.706 176.190 175.328 0.261 0.000 1.115 125 H CA 1.718 57.959 56.048 0.322 0.000 1.277 125 H CB 0.223 30.094 29.762 0.182 0.000 1.372 125 H HN 0.425 nan 8.280 nan 0.000 0.516 126 D N -0.490 120.043 120.400 0.223 0.000 2.289 126 D HA -0.089 4.551 4.640 0.000 0.000 0.207 126 D C 1.850 178.251 176.300 0.168 0.000 0.966 126 D CA 0.117 54.194 54.000 0.129 0.000 0.868 126 D CB -0.464 40.387 40.800 0.085 0.000 0.943 126 D HN 0.263 nan 8.370 nan 0.000 0.514 127 F N 0.905 120.804 119.950 -0.085 0.000 2.060 127 F HA -0.075 4.452 4.527 0.000 0.000 0.295 127 F C 1.806 177.509 175.800 -0.162 0.000 1.120 127 F CA 1.080 58.948 58.000 -0.220 0.000 1.205 127 F CB -0.884 37.825 39.000 -0.485 0.000 0.986 127 F HN -0.143 nan 8.300 nan 0.000 0.470 128 F N -0.121 119.807 119.950 -0.037 0.000 2.202 128 F HA -0.232 4.295 4.527 0.000 0.000 0.301 128 F C 2.763 178.529 175.800 -0.058 0.000 1.082 128 F CA 1.660 59.584 58.000 -0.126 0.000 1.313 128 F CB -0.726 38.166 39.000 -0.180 0.000 1.024 128 F HN 0.171 nan 8.300 nan 0.000 0.495 129 H N -0.785 118.270 119.070 -0.026 0.000 2.428 129 H HA -0.003 4.553 4.556 0.000 0.000 0.296 129 H C 2.279 177.634 175.328 0.046 0.000 1.062 129 H CA 0.897 56.927 56.048 -0.029 0.000 1.350 129 H CB -0.006 29.727 29.762 -0.048 0.000 1.403 129 H HN 0.316 nan 8.280 nan 0.000 0.533 130 A N 0.602 123.527 122.820 0.175 0.000 1.840 130 A HA -0.179 4.141 4.320 0.000 0.000 0.214 130 A C 2.168 179.820 177.584 0.114 0.000 1.198 130 A CA 1.299 53.416 52.037 0.134 0.000 0.608 130 A CB -0.991 18.092 19.000 0.139 0.000 0.839 130 A HN 0.497 nan 8.150 nan 0.000 0.443 131 H N -1.817 117.220 119.070 -0.056 0.000 2.319 131 H HA -0.206 4.350 4.556 0.000 0.000 0.297 131 H C 1.921 177.247 175.328 -0.003 0.000 1.097 131 H CA 2.279 58.275 56.048 -0.086 0.000 1.285 131 H CB -0.242 29.347 29.762 -0.289 0.000 1.368 131 H HN 0.454 nan 8.280 nan 0.000 0.495 132 F N 1.207 121.063 119.950 -0.157 0.000 2.216 132 F HA -0.142 4.385 4.527 0.000 0.000 0.300 132 F C 2.804 178.540 175.800 -0.107 0.000 1.085 132 F CA 1.542 59.444 58.000 -0.162 0.000 1.326 132 F CB -0.211 38.706 39.000 -0.138 0.000 1.027 132 F HN 0.132 nan 8.300 nan 0.000 0.497 133 K N 0.028 120.485 120.400 0.096 0.000 2.097 133 K HA -0.128 4.192 4.320 0.000 0.000 0.205 133 K C 2.007 178.613 176.600 0.011 0.000 1.050 133 K CA 1.266 57.591 56.287 0.064 0.000 0.938 133 K CB -0.216 32.328 32.500 0.073 0.000 0.718 133 K HN 0.088 nan 8.250 nan 0.000 0.442 134 V N 1.618 121.515 119.914 -0.029 0.000 2.307 134 V HA -0.216 3.904 4.120 0.000 0.000 0.245 134 V C 2.211 178.250 176.094 -0.092 0.000 1.045 134 V CA 1.584 63.859 62.300 -0.043 0.000 1.024 134 V CB -0.356 31.450 31.823 -0.027 0.000 0.651 134 V HN 0.267 nan 8.190 nan 0.000 0.449 135 K N 0.628 120.892 120.400 -0.227 0.000 2.211 135 K HA -0.100 4.220 4.320 0.000 0.000 0.204 135 K C 2.122 178.667 176.600 -0.091 0.000 1.047 135 K CA 1.360 57.501 56.287 -0.243 0.000 0.935 135 K CB -1.061 31.139 32.500 -0.501 0.000 0.728 135 K HN 0.558 nan 8.250 nan 0.000 0.452 136 G N 0.416 109.203 108.800 -0.023 0.000 2.408 136 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 136 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 136 G C 1.663 176.641 174.900 0.130 0.000 1.150 136 G CA 0.582 45.760 45.100 0.130 0.000 0.776 136 G HN 0.139 nan 8.290 nan 0.000 0.542 137 V N 0.680 120.594 119.914 -0.001 0.000 2.358 137 V HA -0.136 3.984 4.120 0.000 0.000 0.246 137 V C 2.625 178.577 176.094 -0.236 0.000 1.047 137 V CA 2.043 64.262 62.300 -0.135 0.000 1.035 137 V CB -0.489 31.282 31.823 -0.087 0.000 0.658 137 V HN 0.435 nan 8.190 nan 0.000 0.452 138 E N 0.416 120.578 120.200 -0.063 0.000 2.110 138 E HA -0.192 4.158 4.350 0.000 0.000 0.193 138 E C 2.326 178.948 176.600 0.036 0.000 0.988 138 E CA 1.291 57.700 56.400 0.015 0.000 0.804 138 E CB -0.325 29.396 29.700 0.035 0.000 0.745 138 E HN 0.597 nan 8.360 nan 0.000 0.458 139 A N 1.379 124.251 122.820 0.086 0.000 1.933 139 A HA -0.109 4.211 4.320 0.000 0.000 0.218 139 A C 2.359 180.131 177.584 0.312 0.000 1.175 139 A CA 1.611 53.773 52.037 0.207 0.000 0.628 139 A CB -0.519 18.626 19.000 0.243 0.000 0.814 139 A HN 0.295 nan 8.150 nan 0.000 0.444 140 A N -0.769 122.131 122.820 0.134 0.000 1.898 140 A HA -0.140 4.181 4.320 0.000 0.000 0.216 140 A C 1.899 179.431 177.584 -0.086 0.000 1.181 140 A CA 1.642 53.548 52.037 -0.219 0.000 0.620 140 A CB -0.907 17.741 19.000 -0.586 0.000 0.819 140 A HN 0.742 nan 8.150 nan 0.000 0.442 141 H N -0.657 118.431 119.070 0.030 0.000 2.357 141 H HA 0.025 4.581 4.556 0.000 0.000 0.301 141 H C 2.536 177.899 175.328 0.059 0.000 1.082 141 H CA 0.893 56.960 56.048 0.031 0.000 1.342 141 H CB 0.004 29.782 29.762 0.026 0.000 1.389 141 H HN 0.552 nan 8.280 nan 0.000 0.511 142 A N 1.334 124.262 122.820 0.180 0.000 1.865 142 A HA -0.204 4.116 4.320 0.000 0.000 0.217 142 A C 2.577 180.243 177.584 0.137 0.000 1.191 142 A CA 1.622 53.741 52.037 0.137 0.000 0.623 142 A CB -1.202 17.866 19.000 0.114 0.000 0.826 142 A HN 0.479 nan 8.150 nan 0.000 0.444 143 A N -0.408 122.523 122.820 0.185 0.000 1.892 143 A HA -0.151 4.169 4.320 0.000 0.000 0.218 143 A C 2.241 179.940 177.584 0.192 0.000 1.188 143 A CA 1.764 53.933 52.037 0.219 0.000 0.631 143 A CB -0.695 18.516 19.000 0.351 0.000 0.822 143 A HN 0.498 nan 8.150 nan 0.000 0.447 144 L N -1.312 120.023 121.223 0.187 0.000 2.027 144 L HA -0.221 4.119 4.340 0.000 0.000 0.206 144 L C 2.967 179.908 176.870 0.118 0.000 1.074 144 L CA 1.810 56.768 54.840 0.196 0.000 0.745 144 L CB -0.499 41.662 42.059 0.171 0.000 0.898 144 L HN 0.566 nan 8.230 nan 0.000 0.433 145 Q N -0.197 119.664 119.800 0.101 0.000 2.124 145 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 145 Q C 2.204 178.225 176.000 0.035 0.000 0.977 145 Q CA 1.531 57.371 55.803 0.063 0.000 0.850 145 Q CB 0.041 28.819 28.738 0.067 0.000 0.901 145 Q HN 0.374 nan 8.270 nan 0.000 0.429 146 I N -0.313 120.280 120.570 0.039 0.000 2.439 146 I HA -0.171 3.999 4.170 0.000 0.000 0.251 146 I C 1.888 177.986 176.117 -0.033 0.000 1.139 146 I CA 0.784 62.090 61.300 0.010 0.000 1.438 146 I CB -0.118 37.894 38.000 0.021 0.000 1.085 146 I HN -0.014 nan 8.210 nan 0.000 0.427 147 V N -0.340 119.536 119.914 -0.065 0.000 2.427 147 V HA -0.230 3.890 4.120 0.000 0.000 0.248 147 V C 2.663 178.656 176.094 -0.169 0.000 1.051 147 V CA 1.908 64.089 62.300 -0.198 0.000 1.048 147 V CB -0.773 30.761 31.823 -0.482 0.000 0.666 147 V HN 0.588 nan 8.190 nan 0.000 0.456 148 S N -0.198 115.446 115.700 -0.095 0.000 2.355 148 S HA -0.236 4.234 4.470 0.000 0.000 0.222 148 S C 2.026 176.603 174.600 -0.039 0.000 1.031 148 S CA 1.899 60.067 58.200 -0.053 0.000 0.993 148 S CB -0.233 62.966 63.200 -0.001 0.000 0.859 148 S HN 0.585 nan 8.310 nan 0.000 0.453 149 E N 1.151 121.335 120.200 -0.026 0.000 2.110 149 E HA -0.053 4.297 4.350 0.000 0.000 0.193 149 E C 2.298 178.882 176.600 -0.027 0.000 0.988 149 E CA 1.259 57.648 56.400 -0.018 0.000 0.804 149 E CB -0.167 29.528 29.700 -0.008 0.000 0.745 149 E HN 0.584 nan 8.360 nan 0.000 0.458 150 R N -0.305 120.170 120.500 -0.041 0.000 2.115 150 R HA -0.043 4.297 4.340 0.000 0.000 0.230 150 R C 2.511 178.785 176.300 -0.044 0.000 1.111 150 R CA 1.329 57.404 56.100 -0.041 0.000 0.976 150 R CB -0.384 29.885 30.300 -0.051 0.000 0.870 150 R HN 0.239 nan 8.270 nan 0.000 0.445 151 S N 0.541 116.206 115.700 -0.057 0.000 2.453 151 S HA -0.038 4.432 4.470 0.000 0.000 0.231 151 S C 1.906 176.488 174.600 -0.029 0.000 1.005 151 S CA 0.330 58.501 58.200 -0.049 0.000 0.949 151 S CB 0.003 63.165 63.200 -0.064 0.000 0.774 151 S HN 0.231 nan 8.310 nan 0.000 0.510 152 R N 0.835 121.321 120.500 -0.024 0.000 2.056 152 R HA 0.140 4.480 4.340 0.000 0.000 0.227 152 R C 2.221 178.513 176.300 -0.014 0.000 1.149 152 R CA 1.587 57.678 56.100 -0.015 0.000 0.937 152 R CB -0.683 29.610 30.300 -0.011 0.000 0.835 152 R HN 0.399 nan 8.270 nan 0.000 0.430 153 I N 0.881 121.442 120.570 -0.015 0.000 2.110 153 I HA -0.415 3.755 4.170 0.000 0.000 0.226 153 I C 2.524 178.633 176.117 -0.013 0.000 1.001 153 I CA 1.572 62.864 61.300 -0.013 0.000 1.309 153 I CB -0.979 37.013 38.000 -0.014 0.000 1.022 153 I HN 0.311 nan 8.210 nan 0.000 0.384 154 A N 0.504 123.314 122.820 -0.017 0.000 1.836 154 A HA -0.338 3.982 4.320 0.000 0.000 0.269 154 A C 1.486 179.063 177.584 -0.013 0.000 2.597 154 A CA 2.958 54.985 52.037 -0.016 0.000 0.810 154 A CB -1.510 17.477 19.000 -0.022 0.000 0.833 154 A HN 0.698 nan 8.150 nan 0.000 0.542 155 A N 0.000 122.813 122.820 -0.012 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 155 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486