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 3kw1_1_F DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.090 176.300 -0.349 0.000 1.140 5 M CA 0.000 54.833 55.300 -0.778 0.000 0.988 5 M CB 0.000 32.101 32.600 -0.832 0.000 1.302 6 R N 1.028 121.396 120.500 -0.220 0.000 2.308 6 R HA 0.606 2.757 4.340 -3.649 0.000 0.305 6 R C -0.393 175.822 176.300 -0.142 0.000 1.053 6 R CA -0.862 55.157 56.100 -0.134 0.000 0.957 6 R CB 1.015 31.276 30.300 -0.064 0.000 1.022 6 R HN 0.447 nan 8.270 nan 0.000 0.461 7 V N 2.973 122.802 119.914 -0.143 0.000 2.644 7 V HA 0.017 1.947 4.120 -3.649 0.000 0.305 7 V C 1.564 177.608 176.094 -0.082 0.000 1.053 7 V CA 2.087 64.305 62.300 -0.137 0.000 1.186 7 V CB 0.642 32.391 31.823 -0.122 0.000 0.895 7 V HN 1.171 nan 8.190 nan 0.000 0.490 8 G N 2.172 110.932 108.800 -0.067 0.000 2.234 8 G HA2 -0.158 1.613 3.960 -3.649 0.000 0.235 8 G HA3 -0.158 1.612 3.960 -3.649 0.000 0.235 8 G C 0.246 175.157 174.900 0.019 0.000 0.997 8 G CA 0.497 45.586 45.100 -0.018 0.000 0.623 8 G HN 1.306 nan 8.290 nan 0.000 0.514 9 E N 1.421 121.635 120.200 0.023 0.000 2.384 9 E HA 0.617 2.777 4.350 -3.649 0.000 0.266 9 E C 0.464 177.154 176.600 0.151 0.000 1.012 9 E CA 0.362 56.810 56.400 0.080 0.000 0.901 9 E CB 0.180 29.931 29.700 0.084 0.000 0.967 9 E HN 0.760 nan 8.360 nan 0.000 0.435 10 R N 0.698 121.296 120.500 0.164 0.000 2.637 10 R HA 0.702 2.852 4.340 -3.649 0.000 0.291 10 R C -0.948 175.507 176.300 0.258 0.000 0.963 10 R CA -0.700 55.521 56.100 0.201 0.000 0.901 10 R CB 1.852 32.223 30.300 0.118 0.000 1.160 10 R HN 0.644 nan 8.270 nan 0.000 0.457 11 F N 1.104 121.124 119.950 0.117 0.000 2.546 11 F HA 0.505 2.841 4.527 -3.651 0.000 0.320 11 F C -0.521 175.302 175.800 0.038 0.000 1.076 11 F CA -0.451 57.589 58.000 0.066 0.000 0.928 11 F CB 2.258 41.290 39.000 0.053 0.000 1.189 11 F HN 0.567 nan 8.300 nan 0.000 0.465 12 T N 1.691 115.676 114.554 -0.948 0.000 2.900 12 T HA 0.392 2.553 4.350 -3.649 0.000 0.295 12 T C -1.862 172.215 174.700 -1.038 0.000 1.044 12 T CA -0.570 61.080 62.100 -0.750 0.000 0.995 12 T CB 1.430 70.104 68.868 -0.323 0.000 1.072 12 T HN 0.930 nan 8.240 nan 0.000 0.473 13 H N 1.618 120.247 119.070 -0.735 0.000 2.840 13 H HA 0.409 2.776 4.556 -3.648 0.000 0.340 13 H C -1.367 173.776 175.328 -0.309 0.000 1.004 13 H CA -0.913 54.798 56.048 -0.561 0.000 1.288 13 H CB 1.225 30.686 29.762 -0.501 0.000 1.607 13 H HN 0.656 nan 8.280 nan 0.000 0.522 14 D N 4.873 125.284 120.400 0.019 0.000 2.177 14 D HA 0.167 2.618 4.640 -3.649 0.000 0.247 14 D C -0.968 175.342 176.300 0.018 0.000 1.063 14 D CA -0.119 53.858 54.000 -0.039 0.000 0.867 14 D CB 2.146 42.916 40.800 -0.050 0.000 1.168 14 D HN 0.300 nan 8.370 nan 0.000 0.445 15 F N 1.772 121.572 119.950 -0.251 0.000 2.653 15 F HA 0.225 2.562 4.527 -3.650 0.000 0.327 15 F C -1.201 174.457 175.800 -0.237 0.000 1.195 15 F CA -0.773 57.074 58.000 -0.256 0.000 0.993 15 F CB 1.224 39.998 39.000 -0.377 0.000 1.259 15 F HN 0.030 nan 8.300 nan 0.000 0.478 16 V N 6.423 125.931 119.914 -0.676 0.000 2.488 16 V HA 0.205 2.136 4.120 -3.649 0.000 0.277 16 V C -0.059 175.473 176.094 -0.936 0.000 1.046 16 V CA -0.591 61.347 62.300 -0.603 0.000 0.986 16 V CB 1.136 32.719 31.823 -0.401 0.000 0.989 16 V HN 0.526 nan 8.190 nan 0.000 0.475 17 V N 9.160 128.686 119.914 -0.647 0.000 2.439 17 V HA 0.199 2.130 4.120 -3.649 0.000 0.271 17 V C -1.596 174.222 176.094 -0.461 0.000 1.040 17 V CA -1.107 60.828 62.300 -0.607 0.000 1.002 17 V CB 0.903 32.400 31.823 -0.544 0.000 1.000 17 V HN 0.787 nan 8.190 nan 0.000 0.477 18 P HA 0.304 nan 4.420 nan 0.000 0.276 18 P C -2.378 174.703 177.300 -0.364 0.000 1.261 18 P CA -1.987 60.860 63.100 -0.422 0.000 0.800 18 P CB 0.505 31.857 31.700 -0.580 0.000 1.066 19 P HA -0.108 nan 4.420 nan 0.000 0.223 19 P C 0.968 178.093 177.300 -0.292 0.000 1.151 19 P CA 1.433 64.451 63.100 -0.135 0.000 0.787 19 P CB -0.524 31.164 31.700 -0.021 0.000 0.788 20 H N -1.706 117.099 119.070 -0.442 0.000 2.645 20 H HA 0.282 2.644 4.556 -3.656 0.000 0.300 20 H C 0.171 175.115 175.328 -0.641 0.000 1.065 20 H CA 0.076 55.580 56.048 -0.907 0.000 1.173 20 H CB -0.174 29.262 29.762 -0.543 0.000 1.383 20 H HN 0.007 nan 8.280 nan 0.000 0.566 21 K N 1.905 122.013 120.400 -0.486 0.000 2.758 21 K HA 0.130 2.260 4.320 -3.649 0.000 0.208 21 K C 0.312 177.009 176.600 0.161 0.000 1.091 21 K CA -0.034 55.944 56.287 -0.516 0.000 1.059 21 K CB 1.105 33.368 32.500 -0.395 0.000 0.801 21 K HN 0.442 nan 8.250 nan 0.000 0.470 22 T N -3.051 111.700 114.554 0.327 0.000 2.912 22 T HA 0.136 2.296 4.350 -3.649 0.000 0.280 22 T C 1.593 176.496 174.700 0.339 0.000 0.989 22 T CA -0.501 61.825 62.100 0.377 0.000 0.995 22 T CB 1.658 70.747 68.868 0.368 0.000 1.077 22 T HN -0.099 nan 8.240 nan 0.000 0.531 23 V N 1.222 121.208 119.914 0.119 0.000 2.392 23 V HA -0.231 1.700 4.120 -3.649 0.000 0.249 23 V C 2.667 178.618 176.094 -0.239 0.000 1.059 23 V CA 2.168 64.345 62.300 -0.205 0.000 1.051 23 V CB -1.175 30.410 31.823 -0.398 0.000 0.658 23 V HN 0.952 nan 8.190 nan 0.000 0.455 24 R N -1.058 119.419 120.500 -0.038 0.000 2.159 24 R HA -0.186 1.964 4.340 -3.649 0.000 0.237 24 R C 2.078 178.312 176.300 -0.110 0.000 1.131 24 R CA 2.077 58.147 56.100 -0.050 0.000 0.982 24 R CB -1.006 29.252 30.300 -0.070 0.000 0.868 24 R HN 0.694 nan 8.270 nan 0.000 0.453 25 H N 0.050 119.208 119.070 0.147 0.000 2.497 25 H HA 0.035 2.395 4.556 -3.659 0.000 0.282 25 H C 1.976 177.421 175.328 0.195 0.000 1.003 25 H CA 0.744 56.918 56.048 0.209 0.000 1.307 25 H CB 0.201 30.133 29.762 0.283 0.000 1.437 25 H HN 0.141 nan 8.280 nan 0.000 0.544 26 L N 0.311 121.635 121.223 0.169 0.000 2.017 26 L HA -0.167 1.983 4.340 -3.649 0.000 0.208 26 L C 0.140 176.779 176.870 -0.386 0.000 1.073 26 L CA 1.768 56.426 54.840 -0.303 0.000 0.745 26 L CB -0.244 41.496 42.059 -0.531 0.000 0.894 26 L HN 0.078 nan 8.230 nan 0.000 0.432 27 Y N -0.706 119.560 120.300 -0.057 0.000 2.748 27 Y HA 0.324 4.792 4.550 -0.136 0.000 0.359 27 Y C -1.708 174.238 175.900 0.077 0.000 1.030 27 Y CA -2.189 55.940 58.100 0.047 0.000 1.169 27 Y CB 0.395 38.956 38.460 0.167 0.000 1.127 27 Y HN 0.121 nan 8.280 nan 0.000 0.644 28 P HA -0.186 nan 4.420 nan 0.000 0.222 28 P C 1.089 178.451 177.300 0.104 0.000 1.147 28 P CA 1.306 64.453 63.100 0.079 0.000 0.790 28 P CB 0.367 32.095 31.700 0.047 0.000 0.780 29 E N -0.505 119.781 120.200 0.142 0.000 2.511 29 E HA -0.019 2.142 4.350 -3.649 0.000 0.196 29 E C 0.228 176.892 176.600 0.107 0.000 1.066 29 E CA 0.270 56.743 56.400 0.121 0.000 0.871 29 E CB -0.387 29.387 29.700 0.123 0.000 0.863 29 E HN 0.050 nan 8.360 nan 0.000 0.520 30 S N 2.351 118.137 115.700 0.145 0.000 2.410 30 S HA 0.266 2.547 4.470 -3.649 0.000 0.304 30 S C -1.803 172.812 174.600 0.025 0.000 1.095 30 S CA -1.697 56.530 58.200 0.046 0.000 1.089 30 S CB 1.352 64.597 63.200 0.075 0.000 0.968 30 S HN -0.120 nan 8.310 nan 0.000 0.480 31 P HA 0.026 nan 4.420 nan 0.000 0.223 31 P C 0.606 177.899 177.300 -0.011 0.000 1.151 31 P CA 0.731 63.833 63.100 0.003 0.000 0.787 31 P CB 0.184 31.880 31.700 -0.007 0.000 0.788 32 E N -1.161 118.967 120.200 -0.119 0.000 2.274 32 E HA -0.028 2.133 4.350 -3.649 0.000 0.194 32 E C 1.302 177.839 176.600 -0.104 0.000 0.996 32 E CA 0.882 57.188 56.400 -0.157 0.000 0.840 32 E CB -0.771 28.739 29.700 -0.316 0.000 0.772 32 E HN 0.379 nan 8.360 nan 0.000 0.491 33 F N -0.628 119.290 119.950 -0.054 0.000 2.749 33 F HA 0.274 2.585 4.527 -3.693 0.000 0.300 33 F C 2.055 177.896 175.800 0.069 0.000 1.103 33 F CA -0.161 57.744 58.000 -0.159 0.000 1.342 33 F CB 0.270 39.095 39.000 -0.291 0.000 1.098 33 F HN 0.024 nan 8.300 nan 0.000 0.586 34 A N 0.440 123.401 122.820 0.236 0.000 1.986 34 A HA -0.203 1.928 4.320 -3.649 0.000 0.220 34 A C 1.844 179.536 177.584 0.181 0.000 1.171 34 A CA 1.733 53.867 52.037 0.162 0.000 0.640 34 A CB -0.405 18.654 19.000 0.099 0.000 0.811 34 A HN 0.413 nan 8.150 nan 0.000 0.451 35 E N -1.931 118.414 120.200 0.241 0.000 2.498 35 E HA 0.206 2.367 4.350 -3.649 0.000 0.203 35 E C -0.651 176.092 176.600 0.239 0.000 1.013 35 E CA -0.594 55.921 56.400 0.192 0.000 0.927 35 E CB 0.115 29.887 29.700 0.120 0.000 1.012 35 E HN 0.633 nan 8.360 nan 0.000 0.482 36 F N 2.820 122.839 119.950 0.114 0.000 2.589 36 F HA 0.011 2.378 4.527 -3.600 0.000 0.352 36 F C -1.370 174.479 175.800 0.081 0.000 1.168 36 F CA -1.708 56.361 58.000 0.114 0.000 1.353 36 F CB 0.174 39.272 39.000 0.162 0.000 1.116 36 F HN -0.057 nan 8.300 nan 0.000 0.608 37 P HA -0.081 nan 4.420 nan 0.000 0.267 37 P C -0.858 176.545 177.300 0.172 0.000 1.201 37 P CA 0.154 63.322 63.100 0.113 0.000 0.775 37 P CB 0.422 32.155 31.700 0.055 0.000 0.854 38 E N 1.194 121.475 120.200 0.136 0.000 1.979 38 E HA 0.204 2.365 4.350 -3.649 0.000 0.285 38 E C 0.030 176.715 176.600 0.142 0.000 1.188 38 E CA -0.145 56.346 56.400 0.152 0.000 1.214 38 E CB -0.159 29.616 29.700 0.124 0.000 1.210 38 E HN 0.245 nan 8.360 nan 0.000 0.477 39 V N -1.658 118.358 119.914 0.170 0.000 3.040 39 V HA 0.497 2.428 4.120 -3.649 0.000 0.312 39 V C -0.025 176.233 176.094 0.272 0.000 1.115 39 V CA -1.403 61.005 62.300 0.180 0.000 0.998 39 V CB 1.731 33.633 31.823 0.131 0.000 1.042 39 V HN 0.283 nan 8.190 nan 0.000 0.433 40 F N 2.558 122.580 119.950 0.120 0.000 2.602 40 F HA 0.516 2.867 4.527 -3.626 0.000 0.385 40 F C 0.981 176.936 175.800 0.258 0.000 1.063 40 F CA 0.325 58.429 58.000 0.172 0.000 1.233 40 F CB 0.268 39.359 39.000 0.151 0.000 1.067 40 F HN 1.001 nan 8.300 nan 0.000 0.564 41 A N 4.993 127.812 122.820 -0.002 0.000 2.351 41 A HA 0.235 2.366 4.320 -3.649 0.000 0.257 41 A C 1.132 178.586 177.584 -0.217 0.000 1.087 41 A CA -0.081 51.922 52.037 -0.058 0.000 0.798 41 A CB 0.587 19.550 19.000 -0.062 0.000 1.033 41 A HN 0.908 nan 8.150 nan 0.000 0.488 42 T N 2.091 116.616 114.554 -0.049 0.000 2.746 42 T HA -0.102 2.058 4.350 -3.649 0.000 0.267 42 T C 2.075 176.635 174.700 -0.234 0.000 1.039 42 T CA 1.993 64.042 62.100 -0.084 0.000 1.142 42 T CB -0.447 68.476 68.868 0.090 0.000 0.866 42 T HN 0.916 nan 8.240 nan 0.000 0.444 43 G N 0.755 109.399 108.800 -0.261 0.000 2.440 43 G HA2 -0.174 1.596 3.960 -3.649 0.000 0.218 43 G HA3 -0.174 1.596 3.960 -3.649 0.000 0.218 43 G C 1.220 175.905 174.900 -0.359 0.000 1.154 43 G CA 0.502 45.413 45.100 -0.315 0.000 0.767 43 G HN 0.424 nan 8.290 nan 0.000 0.552 44 F N 0.117 119.862 119.950 -0.342 0.000 2.186 44 F HA 0.141 2.559 4.527 -3.515 0.000 0.299 44 F C 2.693 178.196 175.800 -0.494 0.000 1.090 44 F CA 1.092 58.855 58.000 -0.395 0.000 1.307 44 F CB -0.385 38.366 39.000 -0.415 0.000 1.019 44 F HN 0.094 nan 8.300 nan 0.000 0.489 45 M N -0.425 118.820 119.600 -0.592 0.000 2.132 45 M HA -0.168 2.123 4.480 -3.649 0.000 0.263 45 M C 2.029 178.230 176.300 -0.165 0.000 1.065 45 M CA 1.508 56.601 55.300 -0.345 0.000 1.122 45 M CB -0.230 32.096 32.600 -0.457 0.000 1.365 45 M HN -0.004 nan 8.290 nan 0.000 0.411 46 V N 0.594 120.388 119.914 -0.199 0.000 2.287 46 V HA -0.226 1.705 4.120 -3.649 0.000 0.248 46 V C 2.641 178.653 176.094 -0.138 0.000 1.053 46 V CA 2.156 64.358 62.300 -0.164 0.000 1.027 46 V CB -1.825 29.909 31.823 -0.149 0.000 0.646 46 V HN 0.734 nan 8.190 nan 0.000 0.447 47 G N -0.264 108.483 108.800 -0.088 0.000 2.440 47 G HA2 -0.281 1.490 3.960 -3.649 0.000 0.218 47 G HA3 -0.281 1.490 3.960 -3.649 0.000 0.218 47 G C 1.584 176.512 174.900 0.048 0.000 1.154 47 G CA 1.252 46.334 45.100 -0.030 0.000 0.767 47 G HN 0.458 nan 8.290 nan 0.000 0.552 48 L N 0.037 121.304 121.223 0.072 0.000 2.156 48 L HA 0.227 2.377 4.340 -3.649 0.000 0.208 48 L C 2.785 179.668 176.870 0.021 0.000 1.095 48 L CA 1.388 56.283 54.840 0.091 0.000 0.770 48 L CB -0.263 41.799 42.059 0.006 0.000 0.914 48 L HN 0.232 nan 8.230 nan 0.000 0.439 49 M N -1.012 118.558 119.600 -0.051 0.000 2.175 49 M HA -0.162 2.129 4.480 -3.649 0.000 0.264 49 M C 2.021 178.217 176.300 -0.173 0.000 1.063 49 M CA 1.599 56.832 55.300 -0.113 0.000 1.119 49 M CB -0.315 32.194 32.600 -0.153 0.000 1.377 49 M HN 0.252 nan 8.290 nan 0.000 0.415 50 E N -0.577 119.490 120.200 -0.221 0.000 2.110 50 E HA -0.238 1.922 4.350 -3.649 0.000 0.193 50 E C 1.759 178.386 176.600 0.045 0.000 0.988 50 E CA 1.151 57.441 56.400 -0.184 0.000 0.804 50 E CB -0.296 29.326 29.700 -0.130 0.000 0.745 50 E HN 0.592 nan 8.360 nan 0.000 0.458 51 W N 1.980 123.226 121.300 -0.090 0.000 2.355 51 W HA -0.101 2.371 4.660 -3.646 0.000 0.309 51 W C 2.395 178.959 176.519 0.075 0.000 1.206 51 W CA 1.576 58.921 57.345 0.001 0.000 1.284 51 W CB -0.794 28.687 29.460 0.034 0.000 1.145 51 W HN 0.022 nan 8.180 nan 0.000 0.502 52 A N -0.067 122.904 122.820 0.251 0.000 1.892 52 A HA -0.284 1.847 4.320 -3.649 0.000 0.218 52 A C 2.200 179.808 177.584 0.040 0.000 1.188 52 A CA 2.409 54.596 52.037 0.250 0.000 0.631 52 A CB -1.499 17.598 19.000 0.162 0.000 0.822 52 A HN 0.356 nan 8.150 nan 0.000 0.447 53 C N -1.424 117.744 119.300 -0.220 0.000 2.440 53 C HA -0.018 2.253 4.460 -3.649 0.000 0.278 53 C C 2.741 177.518 174.990 -0.355 0.000 1.295 53 C CA 0.874 59.478 59.018 -0.689 0.000 1.738 53 C CB -1.236 25.925 27.740 -0.965 0.000 1.987 53 C HN 0.460 nan 8.230 nan 0.000 0.492 54 V N 0.877 120.728 119.914 -0.105 0.000 2.343 54 V HA -0.204 1.726 4.120 -3.649 0.000 0.247 54 V C 2.587 178.660 176.094 -0.036 0.000 1.051 54 V CA 1.815 64.108 62.300 -0.011 0.000 1.036 54 V CB -0.619 31.243 31.823 0.064 0.000 0.654 54 V HN 0.513 nan 8.190 nan 0.000 0.451 55 R N 0.011 120.465 120.500 -0.077 0.000 2.090 55 R HA -0.034 2.117 4.340 -3.649 0.000 0.228 55 R C 2.419 178.464 176.300 -0.424 0.000 1.110 55 R CA 1.294 57.249 56.100 -0.243 0.000 0.973 55 R CB -0.531 29.552 30.300 -0.361 0.000 0.869 55 R HN 0.519 nan 8.270 nan 0.000 0.440 56 A N 0.760 123.320 122.820 -0.433 0.000 1.972 56 A HA -0.137 1.994 4.320 -3.649 0.000 0.219 56 A C 2.030 179.684 177.584 0.117 0.000 1.169 56 A CA 1.307 53.207 52.037 -0.228 0.000 0.635 56 A CB -0.287 18.722 19.000 0.015 0.000 0.810 56 A HN 0.200 nan 8.150 nan 0.000 0.446 57 M N -1.085 118.602 119.600 0.144 0.000 2.476 57 M HA 0.085 2.376 4.480 -3.649 0.000 0.262 57 M C 2.370 178.785 176.300 0.192 0.000 1.111 57 M CA 0.676 56.160 55.300 0.306 0.000 1.127 57 M CB -0.142 32.618 32.600 0.268 0.000 1.376 57 M HN 0.451 nan 8.290 nan 0.000 0.465 58 A N 1.617 124.453 122.820 0.027 0.000 1.873 58 A HA -0.134 1.996 4.320 -3.649 0.000 0.218 58 A C -0.430 177.092 177.584 -0.103 0.000 1.193 58 A CA 1.714 53.728 52.037 -0.039 0.000 0.629 58 A CB -2.123 16.826 19.000 -0.084 0.000 0.826 58 A HN 0.312 nan 8.150 nan 0.000 0.447 59 P HA -0.092 nan 4.420 nan 0.000 0.231 59 P C 0.026 177.030 177.300 -0.494 0.000 1.158 59 P CA 0.979 63.818 63.100 -0.435 0.000 0.763 59 P CB -0.171 31.135 31.700 -0.656 0.000 0.805 60 Y N -2.081 118.217 120.300 -0.003 0.000 2.481 60 Y HA 0.277 2.637 4.550 -3.650 0.000 0.247 60 Y C 1.016 176.917 175.900 0.002 0.000 1.151 60 Y CA -0.488 57.614 58.100 0.004 0.000 1.238 60 Y CB -0.093 38.377 38.460 0.017 0.000 1.179 60 Y HN -0.161 nan 8.280 nan 0.000 0.524 61 L N 1.230 122.506 121.223 0.088 0.000 2.334 61 L HA 0.260 2.410 4.340 -3.649 0.000 0.277 61 L C 0.287 177.166 176.870 0.014 0.000 1.075 61 L CA -0.745 54.126 54.840 0.051 0.000 0.804 61 L CB 0.881 42.957 42.059 0.028 0.000 1.174 61 L HN 0.062 nan 8.230 nan 0.000 0.438 62 E N 2.719 122.924 120.200 0.008 0.000 2.390 62 E HA 0.222 2.382 4.350 -3.649 0.000 0.261 62 E C -2.222 174.358 176.600 -0.034 0.000 1.076 62 E CA -1.802 54.592 56.400 -0.009 0.000 0.905 62 E CB 0.206 29.902 29.700 -0.007 0.000 0.984 62 E HN 0.277 nan 8.360 nan 0.000 0.427 63 P HA 0.088 nan 4.420 nan 0.000 0.268 63 P C 0.701 177.945 177.300 -0.093 0.000 1.205 63 P CA 0.730 63.799 63.100 -0.052 0.000 0.771 63 P CB 0.536 32.215 31.700 -0.035 0.000 0.858 64 G N 1.272 109.996 108.800 -0.126 0.000 2.258 64 G HA2 -0.214 1.557 3.960 -3.649 0.000 0.233 64 G HA3 -0.214 1.557 3.960 -3.649 0.000 0.233 64 G C 0.055 174.777 174.900 -0.297 0.000 1.006 64 G CA -0.325 44.620 45.100 -0.258 0.000 0.620 64 G HN 0.555 nan 8.290 nan 0.000 0.511 65 E N 0.685 120.784 120.200 -0.168 0.000 2.301 65 E HA 0.542 2.703 4.350 -3.649 0.000 0.275 65 E C 0.715 177.275 176.600 -0.068 0.000 1.030 65 E CA 0.247 56.583 56.400 -0.108 0.000 0.852 65 E CB 1.326 30.996 29.700 -0.050 0.000 1.060 65 E HN 0.480 nan 8.360 nan 0.000 0.401 66 G N 0.795 109.561 108.800 -0.057 0.000 3.166 66 G HA2 0.602 2.373 3.960 -3.649 0.000 0.267 66 G HA3 0.602 2.373 3.960 -3.649 0.000 0.267 66 G C -1.019 173.852 174.900 -0.049 0.000 1.256 66 G CA -0.396 44.676 45.100 -0.047 0.000 0.859 66 G HN 0.524 nan 8.290 nan 0.000 0.590 67 S N -1.669 113.995 115.700 -0.060 0.000 2.596 67 S HA 0.799 3.080 4.470 -3.649 0.000 0.270 67 S C -1.425 173.112 174.600 -0.106 0.000 1.155 67 S CA -0.735 57.425 58.200 -0.066 0.000 0.827 67 S CB 1.682 64.886 63.200 0.006 0.000 1.130 67 S HN 0.642 nan 8.310 nan 0.000 0.467 68 L N 0.849 122.001 121.223 -0.118 0.000 2.371 68 L HA 0.740 2.890 4.340 -3.649 0.000 0.262 68 L C 0.640 177.489 176.870 -0.034 0.000 1.006 68 L CA -0.946 53.827 54.840 -0.112 0.000 0.818 68 L CB 2.222 44.138 42.059 -0.238 0.000 1.354 68 L HN 1.040 nan 8.230 nan 0.000 0.415 69 G N -0.614 108.208 108.800 0.037 0.000 2.378 69 G HA2 0.377 2.148 3.960 -3.649 0.000 0.255 69 G HA3 0.377 2.148 3.960 -3.649 0.000 0.255 69 G C 0.664 175.581 174.900 0.028 0.000 1.270 69 G CA 0.340 45.495 45.100 0.092 0.000 0.876 69 G HN 0.751 nan 8.290 nan 0.000 0.521 70 T N -1.520 113.021 114.554 -0.022 0.000 2.971 70 T HA 0.592 2.753 4.350 -3.649 0.000 0.252 70 T C 0.672 175.384 174.700 0.020 0.000 1.022 70 T CA 0.698 62.799 62.100 0.001 0.000 0.980 70 T CB 0.487 69.346 68.868 -0.014 0.000 1.044 70 T HN 1.369 nan 8.240 nan 0.000 0.501 71 A N 0.430 123.263 122.820 0.022 0.000 2.566 71 A HA 0.764 2.895 4.320 -3.649 0.000 0.297 71 A C -1.968 175.711 177.584 0.160 0.000 1.059 71 A CA -0.812 51.266 52.037 0.069 0.000 0.691 71 A CB 1.457 20.483 19.000 0.044 0.000 1.282 71 A HN 0.364 nan 8.150 nan 0.000 0.401 72 I N 0.657 121.321 120.570 0.157 0.000 2.545 72 I HA 0.724 2.704 4.170 -3.649 0.000 0.292 72 I C -1.067 175.111 176.117 0.102 0.000 1.040 72 I CA -0.391 61.014 61.300 0.175 0.000 1.068 72 I CB 1.899 39.976 38.000 0.127 0.000 1.251 72 I HN 0.801 nan 8.210 nan 0.000 0.424 73 C N 8.597 127.955 119.300 0.097 0.000 2.949 73 C HA 0.804 3.075 4.460 -3.649 0.000 0.306 73 C C -0.958 174.068 174.990 0.060 0.000 1.045 73 C CA -0.236 58.823 59.018 0.068 0.000 1.414 73 C CB -0.591 27.188 27.740 0.065 0.000 1.854 73 C HN 0.680 nan 8.230 nan 0.000 0.487 74 V N 3.003 122.943 119.914 0.044 0.000 3.078 74 V HA 0.913 2.844 4.120 -3.649 0.000 0.311 74 V C -0.055 176.065 176.094 0.044 0.000 1.138 74 V CA -0.365 61.956 62.300 0.036 0.000 1.007 74 V CB 1.670 33.495 31.823 0.004 0.000 1.045 74 V HN 0.706 nan 8.190 nan 0.000 0.432 75 T N -1.007 113.579 114.554 0.053 0.000 2.929 75 T HA 0.580 2.741 4.350 -3.649 0.000 0.284 75 T C -0.525 174.249 174.700 0.123 0.000 1.014 75 T CA -0.283 61.866 62.100 0.081 0.000 1.051 75 T CB 1.127 70.039 68.868 0.074 0.000 1.028 75 T HN 1.081 nan 8.240 nan 0.000 0.485 76 H N 1.175 120.262 119.070 0.028 0.000 2.866 76 H HA 0.368 2.730 4.556 -3.656 0.000 0.287 76 H C 0.693 176.041 175.328 0.033 0.000 1.106 76 H CA -0.653 55.413 56.048 0.031 0.000 1.396 76 H CB 0.802 30.577 29.762 0.022 0.000 1.469 76 H HN 0.936 nan 8.280 nan 0.000 0.500 77 T N 0.822 115.501 114.554 0.208 0.000 3.023 77 T HA 0.481 2.642 4.350 -3.649 0.000 0.253 77 T C 0.522 175.251 174.700 0.047 0.000 1.038 77 T CA 0.107 62.261 62.100 0.089 0.000 0.962 77 T CB 0.669 69.582 68.868 0.074 0.000 1.018 77 T HN 0.399 nan 8.240 nan 0.000 0.521 78 A N 0.518 123.378 122.820 0.066 0.000 2.572 78 A HA 0.891 3.022 4.320 -3.649 0.000 0.295 78 A C -0.625 176.964 177.584 0.009 0.000 1.072 78 A CA -0.731 51.317 52.037 0.017 0.000 0.691 78 A CB 1.253 20.259 19.000 0.010 0.000 1.291 78 A HN 0.649 nan 8.150 nan 0.000 0.404 79 A N 0.516 123.328 122.820 -0.013 0.000 2.303 79 A HA 0.789 2.920 4.320 -3.649 0.000 0.317 79 A C -0.035 177.584 177.584 0.059 0.000 1.149 79 A CA -0.290 51.749 52.037 0.005 0.000 0.822 79 A CB 0.481 19.473 19.000 -0.013 0.000 1.131 79 A HN 0.922 nan 8.150 nan 0.000 0.493 80 T N 4.498 119.124 114.554 0.121 0.000 2.847 80 T HA 0.551 2.711 4.350 -3.649 0.000 0.291 80 T C -2.758 171.992 174.700 0.083 0.000 0.998 80 T CA -0.821 61.334 62.100 0.093 0.000 0.967 80 T CB 1.453 70.389 68.868 0.113 0.000 0.954 80 T HN 0.557 nan 8.240 nan 0.000 0.441 81 P HA 0.353 nan 4.420 nan 0.000 0.274 81 P C -2.771 174.516 177.300 -0.022 0.000 1.256 81 P CA -1.802 61.312 63.100 0.023 0.000 0.795 81 P CB -0.505 31.199 31.700 0.006 0.000 1.038 82 P HA 0.137 nan 4.420 nan 0.000 0.269 82 P C 1.017 178.252 177.300 -0.108 0.000 1.215 82 P CA 1.066 64.111 63.100 -0.091 0.000 0.780 82 P CB -0.069 31.590 31.700 -0.069 0.000 0.898 83 G N -0.044 108.660 108.800 -0.160 0.000 2.345 83 G HA2 -0.210 1.560 3.960 -3.649 0.000 0.218 83 G HA3 -0.210 1.560 3.960 -3.649 0.000 0.218 83 G C -0.251 174.559 174.900 -0.150 0.000 1.058 83 G CA -0.403 44.612 45.100 -0.141 0.000 0.632 83 G HN 0.461 nan 8.290 nan 0.000 0.508 84 L N 2.345 123.480 121.223 -0.147 0.000 2.439 84 L HA 0.500 2.651 4.340 -3.649 0.000 0.269 84 L C 0.954 177.712 176.870 -0.188 0.000 1.179 84 L CA 0.669 55.427 54.840 -0.137 0.000 0.828 84 L CB 0.901 42.895 42.059 -0.108 0.000 1.106 84 L HN 0.173 nan 8.230 nan 0.000 0.467 85 T N 2.337 116.805 114.554 -0.144 0.000 2.723 85 T HA 0.357 2.518 4.350 -3.649 0.000 0.297 85 T C -0.101 174.531 174.700 -0.113 0.000 0.925 85 T CA -0.434 61.578 62.100 -0.148 0.000 1.030 85 T CB 0.406 69.210 68.868 -0.106 0.000 0.905 85 T HN 0.230 nan 8.240 nan 0.000 0.502 86 V N 4.781 124.609 119.914 -0.143 0.000 2.406 86 V HA 0.291 2.222 4.120 -3.649 0.000 0.272 86 V C 0.680 176.727 176.094 -0.079 0.000 1.043 86 V CA -0.519 61.722 62.300 -0.097 0.000 0.915 86 V CB 1.226 32.961 31.823 -0.147 0.000 0.988 86 V HN 0.876 nan 8.190 nan 0.000 0.466 87 T N 5.056 119.583 114.554 -0.044 0.000 2.749 87 T HA 0.482 2.643 4.350 -3.649 0.000 0.287 87 T C -0.234 174.428 174.700 -0.064 0.000 0.970 87 T CA -0.254 61.802 62.100 -0.074 0.000 0.980 87 T CB 1.373 70.204 68.868 -0.063 0.000 0.924 87 T HN 0.347 nan 8.240 nan 0.000 0.456 88 V N 4.472 124.314 119.914 -0.121 0.000 2.370 88 V HA 0.398 2.329 4.120 -3.649 0.000 0.283 88 V C 0.390 176.419 176.094 -0.109 0.000 1.023 88 V CA -0.638 61.603 62.300 -0.098 0.000 0.857 88 V CB 1.691 33.434 31.823 -0.133 0.000 0.985 88 V HN 0.939 nan 8.190 nan 0.000 0.443 89 T N 4.561 119.085 114.554 -0.051 0.000 2.795 89 T HA 0.699 2.859 4.350 -3.649 0.000 0.282 89 T C -0.016 174.708 174.700 0.041 0.000 0.980 89 T CA -0.303 61.779 62.100 -0.030 0.000 1.012 89 T CB 1.476 70.341 68.868 -0.006 0.000 0.936 89 T HN 0.867 nan 8.240 nan 0.000 0.457 90 A N 3.055 125.932 122.820 0.096 0.000 2.319 90 A HA 0.650 2.780 4.320 -3.649 0.000 0.310 90 A C -0.341 177.470 177.584 0.378 0.000 1.152 90 A CA -0.726 51.434 52.037 0.205 0.000 0.783 90 A CB 0.899 19.939 19.000 0.066 0.000 1.184 90 A HN 0.795 nan 8.150 nan 0.000 0.474 91 E N 2.794 123.253 120.200 0.432 0.000 2.176 91 E HA 0.415 2.576 4.350 -3.649 0.000 0.267 91 E C -1.399 175.378 176.600 0.295 0.000 0.893 91 E CA -0.783 55.817 56.400 0.333 0.000 0.761 91 E CB 1.305 31.110 29.700 0.175 0.000 1.133 91 E HN 0.641 nan 8.360 nan 0.000 0.409 92 L N 5.147 126.392 121.223 0.038 0.000 2.462 92 L HA 0.139 2.290 4.340 -3.649 0.000 0.272 92 L C 0.982 177.685 176.870 -0.278 0.000 1.166 92 L CA 0.743 55.295 54.840 -0.480 0.000 0.880 92 L CB 0.360 42.054 42.059 -0.608 0.000 1.142 92 L HN 0.641 nan 8.230 nan 0.000 0.473 93 R N 1.743 122.064 120.500 -0.298 0.000 2.175 93 R HA 0.268 2.419 4.340 -3.649 0.000 0.202 93 R C -0.028 176.158 176.300 -0.190 0.000 1.018 93 R CA 0.286 56.286 56.100 -0.167 0.000 1.029 93 R CB 0.407 30.651 30.300 -0.094 0.000 0.959 93 R HN 0.635 nan 8.270 nan 0.000 0.480 94 S N -0.061 115.476 115.700 -0.271 0.000 2.548 94 S HA 0.375 2.656 4.470 -3.649 0.000 0.278 94 S C -1.601 172.844 174.600 -0.257 0.000 1.150 94 S CA -0.681 57.392 58.200 -0.213 0.000 0.907 94 S CB 1.954 65.063 63.200 -0.153 0.000 1.108 94 S HN -0.085 nan 8.310 nan 0.000 0.459 95 V N 4.403 124.200 119.914 -0.195 0.000 2.376 95 V HA 0.566 2.497 4.120 -3.649 0.000 0.287 95 V C -0.713 175.316 176.094 -0.108 0.000 1.015 95 V CA -0.562 61.639 62.300 -0.165 0.000 0.834 95 V CB 1.456 33.178 31.823 -0.169 0.000 1.001 95 V HN 0.868 nan 8.190 nan 0.000 0.428 96 E N 3.989 124.137 120.200 -0.087 0.000 2.437 96 E HA 0.564 2.725 4.350 -3.649 0.000 0.238 96 E C 0.740 177.314 176.600 -0.044 0.000 0.969 96 E CA 0.094 56.458 56.400 -0.060 0.000 0.759 96 E CB 1.867 31.535 29.700 -0.053 0.000 1.283 96 E HN 0.952 nan 8.360 nan 0.000 0.416 97 G N 3.459 112.236 108.800 -0.038 0.000 2.536 97 G HA2 -0.394 1.377 3.960 -3.649 0.000 0.277 97 G HA3 -0.394 1.377 3.960 -3.649 0.000 0.277 97 G C 0.572 175.460 174.900 -0.021 0.000 1.155 97 G CA 0.042 45.128 45.100 -0.023 0.000 0.960 97 G HN 0.547 nan 8.290 nan 0.000 0.544 98 R N 0.489 120.982 120.500 -0.011 0.000 2.334 98 R HA 0.293 2.443 4.340 -3.649 0.000 0.220 98 R C 0.394 176.687 176.300 -0.011 0.000 0.917 98 R CA -0.014 56.083 56.100 -0.005 0.000 1.073 98 R CB 0.263 30.567 30.300 0.007 0.000 1.056 98 R HN 0.152 nan 8.270 nan 0.000 0.506 99 R N 1.055 121.541 120.500 -0.024 0.000 2.255 99 R HA 0.364 2.515 4.340 -3.649 0.000 0.326 99 R C -1.080 175.183 176.300 -0.062 0.000 0.986 99 R CA -0.539 55.542 56.100 -0.032 0.000 0.847 99 R CB 0.753 31.034 30.300 -0.032 0.000 1.111 99 R HN -0.061 nan 8.270 nan 0.000 0.452 100 L N 1.397 122.588 121.223 -0.053 0.000 2.346 100 L HA 0.579 2.730 4.340 -3.649 0.000 0.276 100 L C -0.337 176.429 176.870 -0.173 0.000 1.006 100 L CA -0.153 54.597 54.840 -0.150 0.000 0.817 100 L CB 2.255 44.275 42.059 -0.065 0.000 1.272 100 L HN 0.548 nan 8.230 nan 0.000 0.421 101 S N 0.917 116.419 115.700 -0.330 0.000 2.503 101 S HA 0.728 3.009 4.470 -3.649 0.000 0.301 101 S C -1.488 172.916 174.600 -0.327 0.000 1.087 101 S CA -0.703 57.394 58.200 -0.172 0.000 1.042 101 S CB 1.087 64.226 63.200 -0.101 0.000 1.043 101 S HN 0.398 nan 8.310 nan 0.000 0.489 102 W N 1.053 122.369 121.300 0.026 0.000 2.936 102 W HA 0.573 3.046 4.660 -3.645 0.000 0.338 102 W C 0.044 176.605 176.519 0.070 0.000 1.121 102 W CA -0.927 56.456 57.345 0.063 0.000 1.209 102 W CB 1.170 30.702 29.460 0.119 0.000 1.420 102 W HN 0.476 nan 8.180 nan 0.000 0.516 103 R N 2.164 122.847 120.500 0.305 0.000 2.297 103 R HA 0.601 2.751 4.340 -3.649 0.000 0.308 103 R C -0.929 175.508 176.300 0.229 0.000 1.029 103 R CA -0.385 55.841 56.100 0.211 0.000 0.929 103 R CB 0.704 31.086 30.300 0.135 0.000 1.046 103 R HN 0.471 nan 8.270 nan 0.000 0.461 104 V N 0.635 120.650 119.914 0.168 0.000 2.656 104 V HA 0.743 2.673 4.120 -3.649 0.000 0.307 104 V C -0.699 175.438 176.094 0.072 0.000 1.051 104 V CA -0.738 61.630 62.300 0.113 0.000 0.893 104 V CB 1.674 33.544 31.823 0.078 0.000 0.999 104 V HN 0.760 nan 8.190 nan 0.000 0.426 105 S N 2.576 118.307 115.700 0.052 0.000 2.556 105 S HA 0.951 3.232 4.470 -3.649 0.000 0.271 105 S C -0.754 173.868 174.600 0.036 0.000 1.135 105 S CA 0.140 58.368 58.200 0.048 0.000 0.858 105 S CB 1.926 65.160 63.200 0.057 0.000 1.114 105 S HN 2.349 nan 8.310 nan 0.000 0.468 106 A N 2.841 125.694 122.820 0.055 0.000 2.515 106 A HA 0.795 2.926 4.320 -3.649 0.000 0.298 106 A C -1.500 176.159 177.584 0.125 0.000 1.059 106 A CA -0.480 51.594 52.037 0.062 0.000 0.698 106 A CB 1.549 20.576 19.000 0.045 0.000 1.289 106 A HN 0.943 nan 8.150 nan 0.000 0.404 107 H N 1.600 120.669 119.070 -0.002 0.000 2.947 107 H HA 0.317 2.684 4.556 -3.649 0.000 0.354 107 H C -1.320 173.999 175.328 -0.015 0.000 1.085 107 H CA -0.171 55.879 56.048 0.002 0.000 1.253 107 H CB 2.211 31.969 29.762 -0.007 0.000 1.757 107 H HN 0.764 nan 8.280 nan 0.000 0.523 108 D N 2.348 122.700 120.400 -0.080 0.000 2.388 108 D HA 0.197 2.647 4.640 -3.649 0.000 0.221 108 D C 1.448 177.755 176.300 0.012 0.000 1.133 108 D CA 0.456 54.437 54.000 -0.033 0.000 0.831 108 D CB 0.329 41.090 40.800 -0.065 0.000 0.962 108 D HN 0.917 nan 8.370 nan 0.000 0.502 109 G N -0.756 108.161 108.800 0.194 0.000 2.284 109 G HA2 -0.341 1.430 3.960 -3.649 0.000 0.230 109 G HA3 -0.341 1.430 3.960 -3.649 0.000 0.230 109 G C 0.921 175.915 174.900 0.155 0.000 1.021 109 G CA 0.252 45.458 45.100 0.177 0.000 0.619 109 G HN 0.336 nan 8.290 nan 0.000 0.510 110 V N 0.116 120.019 119.914 -0.017 0.000 2.911 110 V HA 0.331 2.261 4.120 -3.649 0.000 0.237 110 V C 0.535 176.523 176.094 -0.177 0.000 1.156 110 V CA 1.508 63.783 62.300 -0.042 0.000 1.180 110 V CB 0.480 32.273 31.823 -0.049 0.000 0.932 110 V HN 0.362 nan 8.190 nan 0.000 0.483 111 D N -0.146 119.987 120.400 -0.445 0.000 2.671 111 D HA 0.399 2.850 4.640 -3.649 0.000 0.232 111 D C -0.777 175.089 176.300 -0.723 0.000 1.114 111 D CA -0.468 53.288 54.000 -0.408 0.000 0.858 111 D CB 2.455 43.151 40.800 -0.173 0.000 1.544 111 D HN 0.089 nan 8.370 nan 0.000 0.471 112 E N 0.772 120.777 120.200 -0.324 0.000 2.366 112 E HA 0.088 2.249 4.350 -3.649 0.000 0.266 112 E C 0.957 177.535 176.600 -0.038 0.000 1.015 112 E CA 0.193 56.551 56.400 -0.070 0.000 0.906 112 E CB 0.398 30.153 29.700 0.092 0.000 0.979 112 E HN 0.494 nan 8.360 nan 0.000 0.443 113 I N 1.218 121.800 120.570 0.020 0.000 4.035 113 I HA 0.523 2.503 4.170 -3.649 0.000 0.321 113 I C 0.788 177.000 176.117 0.158 0.000 1.289 113 I CA -0.043 61.325 61.300 0.114 0.000 1.236 113 I CB 0.637 38.734 38.000 0.161 0.000 1.076 113 I HN 0.419 nan 8.210 nan 0.000 0.418 114 G N 0.671 109.522 108.800 0.085 0.000 2.377 114 G HA2 0.484 2.255 3.960 -3.649 0.000 0.297 114 G HA3 0.484 2.255 3.960 -3.649 0.000 0.297 114 G C -1.266 173.659 174.900 0.042 0.000 1.547 114 G CA 0.088 45.222 45.100 0.057 0.000 0.833 114 G HN 0.517 nan 8.290 nan 0.000 0.583 115 S N -0.952 114.774 115.700 0.042 0.000 2.615 115 S HA 1.022 3.303 4.470 -3.649 0.000 0.268 115 S C 0.097 174.728 174.600 0.051 0.000 1.146 115 S CA 0.449 58.678 58.200 0.048 0.000 0.818 115 S CB 1.479 64.714 63.200 0.058 0.000 1.111 115 S HN 2.826 nan 8.310 nan 0.000 0.465 116 G N 0.462 109.300 108.800 0.064 0.000 2.491 116 G HA2 0.501 2.272 3.960 -3.649 0.000 0.183 116 G HA3 0.501 2.272 3.960 -3.649 0.000 0.183 116 G C -0.577 174.383 174.900 0.101 0.000 1.221 116 G CA 0.465 45.608 45.100 0.072 0.000 0.996 116 G HN 2.090 nan 8.290 nan 0.000 0.474 117 T N -2.600 112.025 114.554 0.118 0.000 2.906 117 T HA 0.767 2.928 4.350 -3.649 0.000 0.295 117 T C -1.100 173.740 174.700 0.232 0.000 1.075 117 T CA -0.390 61.809 62.100 0.165 0.000 1.005 117 T CB 2.306 71.246 68.868 0.120 0.000 1.136 117 T HN 1.151 nan 8.240 nan 0.000 0.498 118 H N 0.631 119.798 119.070 0.161 0.000 2.856 118 H HA 0.467 2.835 4.556 -3.647 0.000 0.355 118 H C -1.514 173.960 175.328 0.242 0.000 1.079 118 H CA -0.534 55.608 56.048 0.156 0.000 1.240 118 H CB 2.018 31.849 29.762 0.113 0.000 1.701 118 H HN 0.696 nan 8.280 nan 0.000 0.527 119 E N 3.248 123.319 120.200 -0.216 0.000 2.195 119 E HA 0.446 2.606 4.350 -3.649 0.000 0.271 119 E C -0.631 175.767 176.600 -0.336 0.000 0.923 119 E CA -0.659 55.646 56.400 -0.158 0.000 0.790 119 E CB 2.004 31.672 29.700 -0.053 0.000 1.155 119 E HN 0.434 nan 8.360 nan 0.000 0.402 120 R N 0.990 121.422 120.500 -0.114 0.000 2.744 120 R HA 0.798 2.949 4.340 -3.649 0.000 0.279 120 R C -1.242 175.052 176.300 -0.010 0.000 0.977 120 R CA -1.182 54.879 56.100 -0.065 0.000 0.906 120 R CB 2.147 32.479 30.300 0.053 0.000 1.197 120 R HN 0.508 nan 8.270 nan 0.000 0.463 121 A N 2.220 125.024 122.820 -0.027 0.000 2.304 121 A HA 0.473 2.603 4.320 -3.649 0.000 0.323 121 A C -0.224 177.344 177.584 -0.028 0.000 1.195 121 A CA -0.635 51.388 52.037 -0.025 0.000 0.826 121 A CB 1.162 20.141 19.000 -0.035 0.000 1.184 121 A HN 0.423 nan 8.150 nan 0.000 0.496 122 V N 3.689 123.598 119.914 -0.007 0.000 2.555 122 V HA 0.304 2.235 4.120 -3.649 0.000 0.286 122 V C 0.212 176.295 176.094 -0.019 0.000 1.044 122 V CA 0.482 62.778 62.300 -0.007 0.000 1.026 122 V CB 0.193 32.026 31.823 0.016 0.000 0.981 122 V HN 0.741 nan 8.190 nan 0.000 0.480 123 I N 1.297 121.843 120.570 -0.039 0.000 3.002 123 I HA 0.550 2.531 4.170 -3.649 0.000 0.310 123 I C -0.173 175.975 176.117 0.051 0.000 1.087 123 I CA -0.924 60.368 61.300 -0.013 0.000 1.017 123 I CB 1.731 39.650 38.000 -0.135 0.000 1.226 123 I HN 0.517 nan 8.210 nan 0.000 0.443 124 H N 4.109 123.201 119.070 0.037 0.000 2.782 124 H HA 0.349 2.716 4.556 -3.649 0.000 0.285 124 H C 0.409 175.788 175.328 0.085 0.000 1.093 124 H CA 0.002 56.082 56.048 0.052 0.000 1.410 124 H CB 1.414 31.209 29.762 0.055 0.000 1.439 124 H HN 0.771 nan 8.280 nan 0.000 0.469 125 L N 3.396 124.646 121.223 0.046 0.000 1.989 125 L HA -0.183 1.968 4.340 -3.649 0.000 0.211 125 L C 2.161 179.187 176.870 0.260 0.000 1.071 125 L CA 1.345 56.259 54.840 0.124 0.000 0.749 125 L CB -0.026 42.045 42.059 0.020 0.000 0.890 125 L HN 0.618 nan 8.230 nan 0.000 0.431 126 E N -0.230 120.161 120.200 0.319 0.000 2.107 126 E HA -0.185 1.975 4.350 -3.649 0.000 0.191 126 E C 2.090 178.819 176.600 0.215 0.000 0.982 126 E CA 0.712 57.268 56.400 0.260 0.000 0.809 126 E CB -0.036 29.806 29.700 0.238 0.000 0.756 126 E HN 0.400 nan 8.360 nan 0.000 0.459 127 K N 0.260 120.817 120.400 0.261 0.000 1.991 127 K HA -0.148 1.983 4.320 -3.649 0.000 0.212 127 K C 2.138 178.819 176.600 0.134 0.000 1.049 127 K CA 1.123 57.450 56.287 0.067 0.000 0.932 127 K CB -0.377 32.085 32.500 -0.063 0.000 0.717 127 K HN 0.048 nan 8.250 nan 0.000 0.441 128 F N 2.659 122.658 119.950 0.081 0.000 2.126 128 F HA -0.266 2.069 4.527 -3.654 0.000 0.299 128 F C 1.864 177.688 175.800 0.039 0.000 1.096 128 F CA 1.572 59.604 58.000 0.053 0.000 1.255 128 F CB -0.266 38.770 39.000 0.060 0.000 0.997 128 F HN 0.113 nan 8.300 nan 0.000 0.479 129 N N 0.793 119.575 118.700 0.138 0.000 2.104 129 N HA -0.176 2.374 4.740 -3.649 0.000 0.190 129 N C 2.008 177.483 175.510 -0.059 0.000 1.024 129 N CA 1.561 54.626 53.050 0.025 0.000 0.853 129 N CB -0.903 37.643 38.487 0.098 0.000 1.008 129 N HN 0.444 nan 8.380 nan 0.000 0.424 130 A N 1.259 124.062 122.820 -0.029 0.000 1.902 130 A HA -0.132 1.998 4.320 -3.649 0.000 0.217 130 A C 2.165 179.693 177.584 -0.095 0.000 1.181 130 A CA 1.217 53.226 52.037 -0.047 0.000 0.623 130 A CB -0.411 18.575 19.000 -0.024 0.000 0.818 130 A HN 0.135 nan 8.150 nan 0.000 0.443 131 K N -0.003 120.315 120.400 -0.137 0.000 2.063 131 K HA -0.116 2.015 4.320 -3.649 0.000 0.208 131 K C 1.953 178.405 176.600 -0.246 0.000 1.048 131 K CA 1.751 57.928 56.287 -0.183 0.000 0.928 131 K CB -0.416 31.964 32.500 -0.201 0.000 0.713 131 K HN 0.292 nan 8.250 nan 0.000 0.442 132 V N 1.121 120.813 119.914 -0.370 0.000 2.261 132 V HA -0.292 1.639 4.120 -3.649 0.000 0.246 132 V C 3.006 179.007 176.094 -0.155 0.000 1.047 132 V CA 2.524 64.638 62.300 -0.310 0.000 1.015 132 V CB -0.947 30.662 31.823 -0.358 0.000 0.642 132 V HN 0.477 nan 8.190 nan 0.000 0.446 133 R N -0.421 120.009 120.500 -0.116 0.000 2.119 133 R HA -0.321 1.829 4.340 -3.649 0.000 0.246 133 R C 2.084 178.346 176.300 -0.062 0.000 1.146 133 R CA 2.538 58.597 56.100 -0.068 0.000 0.962 133 R CB -1.350 28.922 30.300 -0.048 0.000 0.863 133 R HN 0.712 nan 8.270 nan 0.000 0.442 134 Q N -0.057 119.699 119.800 -0.073 0.000 2.061 134 Q HA -0.174 1.977 4.340 -3.649 0.000 0.204 134 Q C 2.166 178.133 176.000 -0.055 0.000 0.984 134 Q CA 2.075 57.842 55.803 -0.060 0.000 0.846 134 Q CB -0.048 28.652 28.738 -0.063 0.000 0.902 134 Q HN 0.818 nan 8.270 nan 0.000 0.421 135 K N -0.188 120.171 120.400 -0.069 0.000 2.444 135 K HA 0.096 2.227 4.320 -3.649 0.000 0.193 135 K C -0.216 176.358 176.600 -0.043 0.000 1.024 135 K CA 0.145 56.401 56.287 -0.053 0.000 1.077 135 K CB 0.338 32.804 32.500 -0.056 0.000 0.833 135 K HN -0.164 nan 8.250 nan 0.000 0.517 136 T N 4.711 119.238 114.554 -0.044 0.000 2.902 136 T HA 0.093 2.254 4.350 -3.649 0.000 0.301 136 T C -1.797 172.890 174.700 -0.022 0.000 1.012 136 T CA -1.044 61.038 62.100 -0.030 0.000 1.151 136 T CB 0.743 69.594 68.868 -0.029 0.000 0.946 136 T HN 0.357 nan 8.240 nan 0.000 0.542 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726