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 2qp1_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.192 176.300 -0.181 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.250 0.000 0.988 1 M CB 0.000 32.277 32.600 -0.538 0.000 1.302 2 R N 1.428 121.881 120.500 -0.079 0.000 4.010 2 R HA -0.150 4.190 4.340 0.000 0.000 0.409 2 R C -0.954 175.403 176.300 0.096 0.000 1.120 2 R CA 1.366 57.471 56.100 0.009 0.000 1.244 2 R CB -1.852 28.460 30.300 0.020 0.000 1.799 2 R HN 0.667 nan 8.270 nan 0.000 0.559 3 H N 2.044 121.114 119.070 0.001 0.000 3.231 3 H HA -0.012 4.544 4.556 0.000 0.000 0.280 3 H C 1.146 176.474 175.328 -0.001 0.000 0.901 3 H CA 1.485 57.533 56.048 0.000 0.000 1.414 3 H CB 0.247 30.009 29.762 0.000 0.000 1.433 3 H HN 0.172 nan 8.280 nan 0.000 0.549 4 R N 0.541 121.101 120.500 0.100 0.000 3.994 4 R HA -0.202 4.138 4.340 0.000 0.000 0.403 4 R C -0.122 176.202 176.300 0.039 0.000 1.126 4 R CA 0.808 56.934 56.100 0.044 0.000 1.143 4 R CB -1.141 29.177 30.300 0.030 0.000 1.695 4 R HN 0.571 nan 8.270 nan 0.000 0.555 5 K N 0.883 121.313 120.400 0.050 0.000 2.326 5 K HA 0.243 4.563 4.320 0.000 0.000 0.275 5 K C 0.822 177.435 176.600 0.022 0.000 1.018 5 K CA 0.172 56.479 56.287 0.032 0.000 0.962 5 K CB 1.435 33.954 32.500 0.031 0.000 0.953 5 K HN 0.010 nan 8.250 nan 0.000 0.475 6 S N 0.722 116.430 115.700 0.013 0.000 2.505 6 S HA 0.675 5.145 4.470 0.000 0.000 0.273 6 S C 0.294 174.897 174.600 0.006 0.000 1.123 6 S CA 0.316 58.519 58.200 0.005 0.000 1.006 6 S CB 0.517 63.716 63.200 -0.002 0.000 1.243 6 S HN 0.944 nan 8.310 nan 0.000 0.498 7 G N 0.649 109.447 108.800 -0.003 0.000 2.697 7 G HA2 -0.160 3.800 3.960 0.000 0.000 0.240 7 G HA3 -0.160 3.800 3.960 0.000 0.000 0.240 7 G C -0.388 174.519 174.900 0.011 0.000 1.346 7 G CA 0.394 45.495 45.100 0.000 0.000 0.887 7 G HN 0.910 nan 8.290 nan 0.000 0.569 8 R N -0.434 120.085 120.500 0.032 0.000 3.090 8 R HA 0.189 4.529 4.340 0.000 0.000 0.264 8 R C 1.153 177.505 176.300 0.086 0.000 1.380 8 R CA 0.668 56.798 56.100 0.051 0.000 0.952 8 R CB -0.288 30.041 30.300 0.049 0.000 1.428 8 R HN 1.003 nan 8.270 nan 0.000 0.371 9 Q N 4.734 124.573 119.800 0.065 0.000 2.508 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.214 9 Q C 1.038 177.074 176.000 0.060 0.000 0.979 9 Q CA 0.830 56.673 55.803 0.066 0.000 0.911 9 Q CB 0.152 28.916 28.738 0.043 0.000 0.969 9 Q HN 0.648 nan 8.270 nan 0.000 0.504 10 L N -0.013 121.249 121.223 0.065 0.000 3.542 10 L HA -0.415 3.925 4.340 0.000 0.000 0.053 10 L C 0.172 177.052 176.870 0.015 0.000 4.355 10 L CA 2.685 57.552 54.840 0.044 0.000 0.629 10 L CB -1.589 40.487 42.059 0.028 0.000 3.504 10 L HN 0.815 nan 8.230 nan 0.000 0.781 11 N N -1.820 116.882 118.700 0.005 0.000 2.815 11 N HA 0.196 4.936 4.740 0.000 0.000 0.212 11 N C -0.674 174.847 175.510 0.019 0.000 1.306 11 N CA -0.048 53.006 53.050 0.006 0.000 1.744 11 N CB 0.498 38.982 38.487 -0.004 0.000 1.438 11 N HN 0.331 nan 8.380 nan 0.000 0.632 12 R N 0.418 120.936 120.500 0.031 0.000 2.741 12 R HA 0.274 4.614 4.340 0.000 0.000 0.276 12 R C -1.473 174.865 176.300 0.064 0.000 1.028 12 R CA -0.724 55.416 56.100 0.067 0.000 0.865 12 R CB 0.310 30.704 30.300 0.157 0.000 1.268 12 R HN 0.229 nan 8.270 nan 0.000 0.475 13 N N -0.017 118.725 118.700 0.069 0.000 2.381 13 N HA -0.011 4.729 4.740 0.000 0.000 0.241 13 N C 0.310 175.865 175.510 0.074 0.000 1.279 13 N CA 0.395 53.478 53.050 0.055 0.000 0.896 13 N CB 0.629 39.135 38.487 0.032 0.000 1.118 13 N HN 0.510 nan 8.380 nan 0.000 0.438 14 S N -0.360 115.375 115.700 0.058 0.000 2.507 14 S HA -0.136 4.334 4.470 0.000 0.000 0.235 14 S C 1.433 176.074 174.600 0.069 0.000 0.988 14 S CA 0.964 59.202 58.200 0.064 0.000 0.944 14 S CB -0.743 62.486 63.200 0.048 0.000 0.762 14 S HN 0.715 nan 8.310 nan 0.000 0.526 15 S N -1.299 114.439 115.700 0.064 0.000 2.522 15 S HA 0.023 4.493 4.470 0.000 0.000 0.227 15 S C 1.537 176.199 174.600 0.103 0.000 0.986 15 S CA 0.582 58.816 58.200 0.056 0.000 0.929 15 S CB -0.515 62.699 63.200 0.024 0.000 0.769 15 S HN 0.814 nan 8.310 nan 0.000 0.529 16 H N 1.484 120.544 119.070 -0.017 0.000 2.368 16 H HA 0.235 4.791 4.556 0.000 0.000 0.311 16 H C 2.164 177.459 175.328 -0.055 0.000 1.042 16 H CA 0.057 56.080 56.048 -0.042 0.000 1.377 16 H CB 0.224 29.950 29.762 -0.060 0.000 1.473 16 H HN 0.307 nan 8.280 nan 0.000 0.593 17 R N 0.633 121.122 120.500 -0.020 0.000 2.261 17 R HA -0.122 4.218 4.340 0.000 0.000 0.236 17 R C 1.483 177.858 176.300 0.125 0.000 1.141 17 R CA 0.817 56.867 56.100 -0.084 0.000 1.001 17 R CB -0.179 30.177 30.300 0.093 0.000 0.866 17 R HN 0.401 nan 8.270 nan 0.000 0.468 18 Q N -0.031 119.831 119.800 0.105 0.000 2.239 18 Q HA 0.156 4.496 4.340 0.000 0.000 0.219 18 Q C 0.436 176.484 176.000 0.080 0.000 0.901 18 Q CA 0.346 56.213 55.803 0.106 0.000 0.949 18 Q CB 0.871 29.653 28.738 0.073 0.000 1.038 18 Q HN 0.463 nan 8.270 nan 0.000 0.458 19 A N -0.879 121.973 122.820 0.055 0.000 1.626 19 A HA 0.032 4.352 4.320 0.000 0.000 0.201 19 A C 1.291 178.839 177.584 -0.060 0.000 1.920 19 A CA -0.030 52.027 52.037 0.033 0.000 1.499 19 A CB -0.468 18.579 19.000 0.077 0.000 1.498 19 A HN 0.335 nan 8.150 nan 0.000 0.333 20 M N -0.676 118.767 119.600 -0.262 0.000 2.623 20 M HA 0.087 4.567 4.480 0.000 0.000 0.258 20 M C 0.762 176.747 176.300 -0.524 0.000 1.067 20 M CA 1.776 56.754 55.300 -0.537 0.000 1.068 20 M CB -0.333 31.684 32.600 -0.972 0.000 1.409 20 M HN 0.514 nan 8.290 nan 0.000 0.504 21 F N -2.437 117.463 119.950 -0.084 0.000 2.577 21 F HA 0.207 4.734 4.527 0.000 0.000 0.276 21 F C 2.296 178.077 175.800 -0.032 0.000 1.032 21 F CA -0.280 57.686 58.000 -0.055 0.000 1.297 21 F CB -0.242 38.729 39.000 -0.048 0.000 1.061 21 F HN -0.096 nan 8.300 nan 0.000 0.680 22 R N 1.226 121.821 120.500 0.160 0.000 2.080 22 R HA -0.173 4.167 4.340 0.000 0.000 0.236 22 R C 1.653 177.991 176.300 0.064 0.000 1.137 22 R CA 2.079 58.233 56.100 0.090 0.000 0.943 22 R CB -0.432 29.905 30.300 0.060 0.000 0.846 22 R HN 0.245 nan 8.270 nan 0.000 0.431 23 N N 0.328 119.053 118.700 0.042 0.000 2.364 23 N HA -0.204 4.536 4.740 0.000 0.000 0.183 23 N C 1.707 177.238 175.510 0.034 0.000 1.022 23 N CA 1.433 54.502 53.050 0.031 0.000 0.883 23 N CB -0.074 38.420 38.487 0.012 0.000 0.965 23 N HN 0.402 nan 8.380 nan 0.000 0.438 24 M N 0.795 120.422 119.600 0.046 0.000 2.191 24 M HA 0.042 4.522 4.480 0.000 0.000 0.262 24 M C 2.187 178.527 176.300 0.068 0.000 1.083 24 M CA 0.974 56.306 55.300 0.053 0.000 1.154 24 M CB -0.039 32.613 32.600 0.086 0.000 1.344 24 M HN 0.067 nan 8.290 nan 0.000 0.431 25 A N 0.478 123.347 122.820 0.082 0.000 1.892 25 A HA -0.135 4.185 4.320 0.000 0.000 0.218 25 A C 2.296 179.913 177.584 0.054 0.000 1.188 25 A CA 2.118 54.190 52.037 0.059 0.000 0.631 25 A CB -2.013 17.014 19.000 0.045 0.000 0.822 25 A HN 0.675 nan 8.150 nan 0.000 0.447 26 G N -0.892 107.941 108.800 0.056 0.000 2.505 26 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 26 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 26 G C 1.836 176.788 174.900 0.086 0.000 1.145 26 G CA 1.511 46.646 45.100 0.059 0.000 0.761 26 G HN 0.513 nan 8.290 nan 0.000 0.571 27 S N 0.038 115.798 115.700 0.100 0.000 2.355 27 S HA 0.005 4.475 4.470 0.000 0.000 0.222 27 S C 2.155 176.876 174.600 0.202 0.000 1.031 27 S CA 0.602 58.900 58.200 0.164 0.000 0.993 27 S CB -0.277 62.958 63.200 0.059 0.000 0.859 27 S HN 0.224 nan 8.310 nan 0.000 0.453 28 L N 2.217 123.507 121.223 0.112 0.000 2.012 28 L HA -0.085 4.255 4.340 0.000 0.000 0.210 28 L C 2.145 179.079 176.870 0.108 0.000 1.073 28 L CA 1.785 56.688 54.840 0.104 0.000 0.748 28 L CB -1.178 40.921 42.059 0.066 0.000 0.891 28 L HN 0.198 nan 8.230 nan 0.000 0.431 29 V N -0.152 119.807 119.914 0.076 0.000 2.688 29 V HA -0.241 3.879 4.120 0.000 0.000 0.256 29 V C 2.564 178.689 176.094 0.050 0.000 1.084 29 V CA 1.321 63.649 62.300 0.047 0.000 1.103 29 V CB -0.662 31.169 31.823 0.013 0.000 0.688 29 V HN 0.440 nan 8.190 nan 0.000 0.480 30 R N -0.316 120.235 120.500 0.086 0.000 1.991 30 R HA 0.067 4.407 4.340 0.000 0.000 0.205 30 R C 2.290 178.586 176.300 -0.008 0.000 1.356 30 R CA 1.024 57.127 56.100 0.004 0.000 1.066 30 R CB -0.557 29.715 30.300 -0.047 0.000 0.854 30 R HN 0.491 nan 8.270 nan 0.000 0.487 31 H N 1.229 120.321 119.070 0.035 0.000 2.518 31 H HA -0.042 4.514 4.556 0.000 0.000 0.292 31 H C 0.281 175.641 175.328 0.053 0.000 1.068 31 H CA 1.245 57.318 56.048 0.043 0.000 1.275 31 H CB -0.250 29.540 29.762 0.047 0.000 1.375 31 H HN 0.462 nan 8.280 nan 0.000 0.563 32 E N -2.038 118.273 120.200 0.185 0.000 3.870 32 E HA -0.255 4.095 4.350 0.000 0.000 0.329 32 E C -0.218 176.468 176.600 0.144 0.000 0.702 32 E CA 1.033 57.518 56.400 0.142 0.000 1.174 32 E CB -1.408 28.363 29.700 0.119 0.000 1.619 32 E HN 0.415 nan 8.360 nan 0.000 0.441 33 I N 0.439 121.108 120.570 0.164 0.000 2.512 33 I HA 0.467 4.637 4.170 0.000 0.000 0.287 33 I C -1.282 174.918 176.117 0.138 0.000 1.069 33 I CA -0.844 60.552 61.300 0.160 0.000 1.056 33 I CB 1.226 39.322 38.000 0.160 0.000 1.229 33 I HN 0.090 nan 8.210 nan 0.000 0.429 34 I N 6.364 127.006 120.570 0.120 0.000 2.969 34 I HA 0.493 4.663 4.170 0.000 0.000 0.307 34 I C -1.122 174.954 176.117 -0.069 0.000 1.149 34 I CA -1.002 60.304 61.300 0.011 0.000 1.008 34 I CB 2.414 40.398 38.000 -0.026 0.000 1.232 34 I HN 0.457 nan 8.210 nan 0.000 0.435 35 K N 1.839 122.082 120.400 -0.263 0.000 2.579 35 K HA 0.541 4.861 4.320 0.000 0.000 0.225 35 K C -0.540 175.888 176.600 -0.287 0.000 0.992 35 K CA -0.527 55.441 56.287 -0.532 0.000 1.018 35 K CB 1.548 33.382 32.500 -1.109 0.000 1.249 35 K HN 0.505 nan 8.250 nan 0.000 0.489 36 T N 0.197 114.649 114.554 -0.171 0.000 2.797 36 T HA 0.410 4.760 4.350 0.000 0.000 0.267 36 T C -0.371 174.287 174.700 -0.070 0.000 0.986 36 T CA -0.565 61.475 62.100 -0.100 0.000 0.999 36 T CB 0.719 69.557 68.868 -0.050 0.000 1.508 36 T HN 0.518 nan 8.240 nan 0.000 0.595 37 T N 2.738 117.270 114.554 -0.036 0.000 2.907 37 T HA 0.189 4.539 4.350 0.000 0.000 0.298 37 T C 1.422 176.129 174.700 0.012 0.000 1.017 37 T CA -0.331 61.761 62.100 -0.013 0.000 1.118 37 T CB 0.911 69.772 68.868 -0.012 0.000 0.948 37 T HN 0.518 nan 8.240 nan 0.000 0.531 38 L N 5.327 126.562 121.223 0.021 0.000 1.991 38 L HA -0.068 4.272 4.340 0.000 0.000 0.221 38 L C -0.940 175.952 176.870 0.038 0.000 1.079 38 L CA 2.318 57.178 54.840 0.033 0.000 0.778 38 L CB -1.598 40.485 42.059 0.040 0.000 0.893 38 L HN 0.482 nan 8.230 nan 0.000 0.437 39 P HA -0.182 nan 4.420 nan 0.000 0.215 39 P C 1.375 178.733 177.300 0.096 0.000 1.157 39 P CA 1.847 64.980 63.100 0.055 0.000 0.868 39 P CB -0.131 31.600 31.700 0.051 0.000 0.788 40 K N -0.353 120.118 120.400 0.117 0.000 2.044 40 K HA -0.166 4.154 4.320 0.000 0.000 0.210 40 K C 2.135 178.849 176.600 0.190 0.000 1.049 40 K CA 1.759 58.186 56.287 0.233 0.000 0.927 40 K CB -0.950 31.624 32.500 0.123 0.000 0.713 40 K HN 0.068 nan 8.250 nan 0.000 0.443 41 A N 2.284 125.158 122.820 0.089 0.000 1.841 41 A HA -0.237 4.083 4.320 0.000 0.000 0.216 41 A C 2.029 179.622 177.584 0.014 0.000 1.199 41 A CA 1.899 53.966 52.037 0.049 0.000 0.621 41 A CB -0.556 18.465 19.000 0.036 0.000 0.835 41 A HN 0.237 nan 8.150 nan 0.000 0.445 42 K N -0.699 119.707 120.400 0.010 0.000 2.127 42 K HA -0.211 4.109 4.320 0.000 0.000 0.208 42 K C 2.035 178.594 176.600 -0.068 0.000 1.047 42 K CA 1.667 57.943 56.287 -0.019 0.000 0.927 42 K CB -0.148 32.348 32.500 -0.006 0.000 0.716 42 K HN 0.460 nan 8.250 nan 0.000 0.450 43 E N 0.786 120.934 120.200 -0.087 0.000 2.008 43 E HA -0.144 4.206 4.350 0.000 0.000 0.191 43 E C 2.028 178.388 176.600 -0.400 0.000 0.986 43 E CA 0.628 56.861 56.400 -0.279 0.000 0.807 43 E CB -0.500 28.983 29.700 -0.361 0.000 0.766 43 E HN 0.127 nan 8.360 nan 0.000 0.450 44 L N 1.987 123.032 121.223 -0.298 0.000 2.137 44 L HA -0.239 4.101 4.340 0.000 0.000 0.213 44 L C 2.439 179.231 176.870 -0.130 0.000 1.085 44 L CA 1.826 56.559 54.840 -0.179 0.000 0.760 44 L CB -0.390 41.695 42.059 0.042 0.000 0.893 44 L HN 0.049 nan 8.230 nan 0.000 0.434 45 R N 0.526 120.965 120.500 -0.101 0.000 2.103 45 R HA -0.195 4.145 4.340 0.000 0.000 0.234 45 R C 1.565 177.812 176.300 -0.088 0.000 1.132 45 R CA 2.055 58.111 56.100 -0.073 0.000 0.925 45 R CB -0.394 29.869 30.300 -0.062 0.000 0.842 45 R HN 0.554 nan 8.270 nan 0.000 0.430 46 R N 0.719 121.146 120.500 -0.121 0.000 3.907 46 R HA 0.067 4.407 4.340 0.000 0.000 0.241 46 R C 0.208 176.429 176.300 -0.131 0.000 1.784 46 R CA 0.073 56.107 56.100 -0.110 0.000 1.509 46 R CB 0.533 30.768 30.300 -0.108 0.000 1.275 46 R HN 0.186 nan 8.270 nan 0.000 0.642 47 V N -1.057 118.783 119.914 -0.123 0.000 3.193 47 V HA -0.027 4.093 4.120 0.000 0.000 0.237 47 V C 1.671 177.731 176.094 -0.057 0.000 1.447 47 V CA 0.171 62.401 62.300 -0.116 0.000 1.227 47 V CB 0.943 32.657 31.823 -0.181 0.000 1.040 47 V HN 0.178 nan 8.190 nan 0.000 0.458 48 V N 0.105 119.993 119.914 -0.044 0.000 2.436 48 V HA -0.030 4.090 4.120 0.000 0.000 0.240 48 V C 2.301 178.386 176.094 -0.014 0.000 1.040 48 V CA 1.560 63.842 62.300 -0.030 0.000 1.052 48 V CB -0.596 31.213 31.823 -0.023 0.000 0.707 48 V HN 0.496 nan 8.190 nan 0.000 0.469 49 E N 0.775 121.001 120.200 0.043 0.000 2.136 49 E HA -0.266 4.084 4.350 0.000 0.000 0.202 49 E C -0.245 176.462 176.600 0.177 0.000 1.019 49 E CA 2.099 58.630 56.400 0.220 0.000 0.819 49 E CB -1.515 28.256 29.700 0.119 0.000 0.739 49 E HN 0.523 nan 8.360 nan 0.000 0.458 50 P HA -0.138 nan 4.420 nan 0.000 0.215 50 P C 1.363 178.678 177.300 0.025 0.000 1.157 50 P CA 0.916 64.046 63.100 0.050 0.000 0.863 50 P CB 0.027 31.733 31.700 0.012 0.000 0.787 51 L N -1.203 120.009 121.223 -0.018 0.000 2.131 51 L HA -0.139 4.201 4.340 0.000 0.000 0.210 51 L C 2.317 179.114 176.870 -0.122 0.000 1.092 51 L CA 1.616 56.419 54.840 -0.061 0.000 0.759 51 L CB -1.437 40.575 42.059 -0.078 0.000 0.903 51 L HN -0.004 nan 8.230 nan 0.000 0.435 52 I N -1.389 119.076 120.570 -0.175 0.000 2.439 52 I HA -0.222 3.948 4.170 0.000 0.000 0.251 52 I C 2.092 178.040 176.117 -0.282 0.000 1.139 52 I CA 0.981 62.057 61.300 -0.373 0.000 1.438 52 I CB -0.406 37.066 38.000 -0.881 0.000 1.085 52 I HN 0.230 nan 8.210 nan 0.000 0.427 53 T N 1.200 115.724 114.554 -0.050 0.000 2.821 53 T HA -0.132 4.218 4.350 0.000 0.000 0.267 53 T C 1.799 176.550 174.700 0.085 0.000 1.046 53 T CA 1.015 63.180 62.100 0.108 0.000 1.139 53 T CB -0.182 68.792 68.868 0.176 0.000 0.871 53 T HN 0.189 nan 8.240 nan 0.000 0.454 54 L N 1.228 122.494 121.223 0.071 0.000 2.313 54 L HA 0.359 4.699 4.340 0.000 0.000 0.214 54 L C 2.363 179.397 176.870 0.274 0.000 1.119 54 L CA 0.944 55.870 54.840 0.144 0.000 0.809 54 L CB -0.673 41.460 42.059 0.124 0.000 0.933 54 L HN 0.172 nan 8.230 nan 0.000 0.449 55 A N -0.808 122.073 122.820 0.101 0.000 2.168 55 A HA -0.076 4.244 4.320 0.000 0.000 0.215 55 A C 2.092 179.860 177.584 0.308 0.000 1.152 55 A CA 0.778 52.885 52.037 0.117 0.000 0.716 55 A CB -0.406 18.502 19.000 -0.152 0.000 0.794 55 A HN 0.312 nan 8.150 nan 0.000 0.465 56 K N 0.503 121.015 120.400 0.187 0.000 1.965 56 K HA -0.068 4.252 4.320 0.000 0.000 0.220 56 K C 0.796 177.481 176.600 0.140 0.000 1.046 56 K CA 1.423 57.797 56.287 0.145 0.000 0.974 56 K CB -1.397 31.172 32.500 0.115 0.000 0.738 56 K HN 0.416 nan 8.250 nan 0.000 0.444 57 T N 2.001 116.617 114.554 0.104 0.000 2.868 57 T HA 0.045 4.395 4.350 0.000 0.000 0.292 57 T C 0.670 175.314 174.700 -0.094 0.000 1.028 57 T CA -0.404 61.708 62.100 0.020 0.000 1.059 57 T CB 1.289 70.162 68.868 0.007 0.000 0.991 57 T HN 0.157 nan 8.240 nan 0.000 0.531 58 D N -0.182 120.105 120.400 -0.187 0.000 2.384 58 D HA 0.387 5.027 4.640 0.000 0.000 0.257 58 D C 0.004 176.093 176.300 -0.352 0.000 1.226 58 D CA 0.157 53.911 54.000 -0.411 0.000 1.129 58 D CB 1.175 41.817 40.800 -0.262 0.000 1.197 58 D HN 0.635 nan 8.370 nan 0.000 0.571 59 S N -1.411 114.120 115.700 -0.280 0.000 3.114 59 S HA -0.157 4.313 4.470 0.000 0.000 0.851 59 S C 0.456 174.947 174.600 -0.183 0.000 1.015 59 S CA 0.117 58.209 58.200 -0.180 0.000 1.274 59 S CB -0.883 62.244 63.200 -0.121 0.000 0.901 59 S HN 0.203 nan 8.310 nan 0.000 0.248 60 V N 4.288 124.139 119.914 -0.105 0.000 3.440 60 V HA 0.059 4.179 4.120 0.000 0.000 0.274 60 V C 2.063 178.137 176.094 -0.032 0.000 1.207 60 V CA 2.061 64.323 62.300 -0.064 0.000 1.183 60 V CB -1.904 29.898 31.823 -0.035 0.000 0.837 60 V HN 0.977 nan 8.190 nan 0.000 0.532 61 A N 1.256 124.047 122.820 -0.050 0.000 1.972 61 A HA -0.024 4.296 4.320 0.000 0.000 0.219 61 A C 1.944 179.538 177.584 0.018 0.000 1.467 61 A CA 1.050 53.081 52.037 -0.010 0.000 0.631 61 A CB -0.637 18.353 19.000 -0.016 0.000 1.143 61 A HN 0.498 nan 8.150 nan 0.000 0.502 62 N N -0.551 118.144 118.700 -0.008 0.000 2.417 62 N HA -0.207 4.533 4.740 0.000 0.000 0.187 62 N C 1.840 177.485 175.510 0.225 0.000 1.027 62 N CA 1.006 54.114 53.050 0.096 0.000 0.891 62 N CB -0.083 38.441 38.487 0.062 0.000 0.956 62 N HN 0.326 nan 8.380 nan 0.000 0.442 63 R N 1.698 122.208 120.500 0.017 0.000 2.107 63 R HA 0.045 4.385 4.340 0.000 0.000 0.223 63 R C 2.071 178.522 176.300 0.252 0.000 1.138 63 R CA 1.478 57.662 56.100 0.140 0.000 0.900 63 R CB -0.250 30.028 30.300 -0.037 0.000 0.814 63 R HN 0.101 nan 8.270 nan 0.000 0.437 64 R N 0.140 120.740 120.500 0.167 0.000 2.117 64 R HA -0.173 4.167 4.340 0.000 0.000 0.243 64 R C 2.202 178.637 176.300 0.226 0.000 1.143 64 R CA 1.546 57.779 56.100 0.223 0.000 0.968 64 R CB -0.777 29.614 30.300 0.152 0.000 0.863 64 R HN 0.194 nan 8.270 nan 0.000 0.444 65 L N 0.861 122.186 121.223 0.169 0.000 2.083 65 L HA -0.080 4.260 4.340 0.000 0.000 0.209 65 L C 2.202 179.168 176.870 0.160 0.000 1.083 65 L CA 1.879 56.800 54.840 0.135 0.000 0.752 65 L CB -0.596 41.532 42.059 0.114 0.000 0.899 65 L HN 0.127 nan 8.230 nan 0.000 0.433 66 A N -1.466 121.499 122.820 0.242 0.000 2.015 66 A HA -0.188 4.132 4.320 0.000 0.000 0.219 66 A C 2.123 179.843 177.584 0.227 0.000 1.163 66 A CA 1.427 53.590 52.037 0.209 0.000 0.646 66 A CB -0.924 18.237 19.000 0.268 0.000 0.806 66 A HN 0.524 nan 8.150 nan 0.000 0.448 67 F N 0.651 120.652 119.950 0.085 0.000 2.416 67 F HA 0.244 4.771 4.527 0.000 0.000 0.296 67 F C 2.325 178.150 175.800 0.043 0.000 1.099 67 F CA 0.100 58.134 58.000 0.057 0.000 1.427 67 F CB -0.662 38.375 39.000 0.062 0.000 1.079 67 F HN 0.253 nan 8.300 nan 0.000 0.536 68 A N 2.101 124.915 122.820 -0.010 0.000 1.852 68 A HA -0.171 4.149 4.320 0.000 0.000 0.217 68 A C 1.599 179.102 177.584 -0.135 0.000 1.215 68 A CA 1.668 53.635 52.037 -0.118 0.000 0.641 68 A CB -0.845 18.145 19.000 -0.018 0.000 0.838 68 A HN 0.371 nan 8.150 nan 0.000 0.450 69 R N -0.634 119.841 120.500 -0.042 0.000 2.541 69 R HA 0.375 4.715 4.340 0.000 0.000 0.263 69 R C 0.179 176.473 176.300 -0.010 0.000 1.112 69 R CA 0.401 56.484 56.100 -0.028 0.000 1.170 69 R CB -1.452 28.848 30.300 -0.000 0.000 1.167 69 R HN 0.965 nan 8.270 nan 0.000 0.582 70 T N -2.076 112.481 114.554 0.005 0.000 2.898 70 T HA -0.169 4.181 4.350 0.000 0.000 0.464 70 T C 0.461 175.200 174.700 0.066 0.000 0.778 70 T CA 0.889 63.009 62.100 0.034 0.000 2.398 70 T CB -0.896 67.994 68.868 0.036 0.000 1.647 70 T HN 0.801 nan 8.240 nan 0.000 0.549 71 R N 0.583 121.094 120.500 0.018 0.000 2.366 71 R HA 0.099 4.439 4.340 0.000 0.000 0.201 71 R C 0.528 176.967 176.300 0.232 0.000 1.057 71 R CA 0.301 56.417 56.100 0.027 0.000 1.086 71 R CB -0.193 30.069 30.300 -0.062 0.000 0.914 71 R HN 0.701 nan 8.270 nan 0.000 0.476 72 D N -0.466 120.043 120.400 0.182 0.000 2.453 72 D HA -0.010 4.630 4.640 0.000 0.000 0.223 72 D C 0.147 176.542 176.300 0.159 0.000 1.183 72 D CA -0.097 53.993 54.000 0.149 0.000 0.933 72 D CB 0.176 41.028 40.800 0.087 0.000 1.038 72 D HN -0.009 nan 8.370 nan 0.000 0.513 73 N N 2.529 121.326 118.700 0.161 0.000 2.666 73 N HA -0.143 4.597 4.740 0.000 0.000 0.194 73 N C 1.099 176.602 175.510 -0.011 0.000 1.220 73 N CA 0.624 53.673 53.050 -0.000 0.000 0.928 73 N CB 0.253 38.647 38.487 -0.155 0.000 0.997 73 N HN 0.569 nan 8.380 nan 0.000 0.447 74 E N -0.642 119.571 120.200 0.021 0.000 2.228 74 E HA 0.035 4.385 4.350 0.000 0.000 0.197 74 E C 1.820 178.420 176.600 0.001 0.000 0.909 74 E CA 0.243 56.647 56.400 0.005 0.000 0.911 74 E CB -0.019 29.686 29.700 0.008 0.000 0.887 74 E HN 0.492 nan 8.360 nan 0.000 0.481 75 I N 0.303 120.879 120.570 0.010 0.000 2.614 75 I HA -0.111 4.059 4.170 0.000 0.000 0.258 75 I C 2.117 178.208 176.117 -0.044 0.000 1.189 75 I CA 0.961 62.256 61.300 -0.008 0.000 1.462 75 I CB -0.446 37.559 38.000 0.007 0.000 1.092 75 I HN 0.063 nan 8.210 nan 0.000 0.442 76 V N -0.304 119.593 119.914 -0.028 0.000 2.759 76 V HA 0.022 4.142 4.120 0.000 0.000 0.256 76 V C 2.687 178.743 176.094 -0.064 0.000 1.080 76 V CA 1.313 63.568 62.300 -0.074 0.000 1.101 76 V CB -1.190 30.651 31.823 0.031 0.000 0.698 76 V HN 0.435 nan 8.190 nan 0.000 0.477 77 A N 0.765 123.575 122.820 -0.015 0.000 1.898 77 A HA -0.055 4.265 4.320 0.000 0.000 0.214 77 A C 2.246 179.826 177.584 -0.006 0.000 1.183 77 A CA 1.671 53.718 52.037 0.016 0.000 0.622 77 A CB -0.562 18.442 19.000 0.008 0.000 0.824 77 A HN 0.530 nan 8.150 nan 0.000 0.444 78 K N -0.162 120.219 120.400 -0.033 0.000 2.044 78 K HA -0.089 4.231 4.320 0.000 0.000 0.210 78 K C 0.459 177.024 176.600 -0.058 0.000 1.049 78 K CA 0.949 57.215 56.287 -0.034 0.000 0.927 78 K CB -0.709 31.772 32.500 -0.033 0.000 0.713 78 K HN 0.472 nan 8.250 nan 0.000 0.443 79 L N 0.159 121.292 121.223 -0.150 0.000 2.464 79 L HA 0.063 4.403 4.340 0.000 0.000 0.264 79 L C 0.664 177.415 176.870 -0.198 0.000 1.199 79 L CA -0.059 54.601 54.840 -0.300 0.000 0.818 79 L CB 0.028 41.718 42.059 -0.614 0.000 1.102 79 L HN 0.247 nan 8.230 nan 0.000 0.473 80 F N -1.277 118.674 119.950 0.001 0.000 2.571 80 F HA -0.418 4.109 4.527 0.000 0.000 0.671 80 F C 1.692 177.489 175.800 -0.006 0.000 0.488 80 F CA 1.864 59.863 58.000 -0.001 0.000 0.731 80 F CB -1.487 37.512 39.000 -0.001 0.000 1.619 80 F HN 0.601 nan 8.300 nan 0.000 0.262 81 N N -0.091 118.720 118.700 0.184 0.000 2.132 81 N HA 0.033 4.773 4.740 0.000 0.000 0.187 81 N C 1.585 177.119 175.510 0.040 0.000 1.038 81 N CA 1.856 54.960 53.050 0.090 0.000 0.846 81 N CB -0.245 38.281 38.487 0.064 0.000 1.012 81 N HN 0.626 nan 8.380 nan 0.000 0.429 82 E N 0.050 120.260 120.200 0.017 0.000 2.101 82 E HA 0.246 4.596 4.350 0.000 0.000 0.194 82 E C 1.876 178.461 176.600 -0.025 0.000 0.950 82 E CA -0.084 56.307 56.400 -0.015 0.000 0.917 82 E CB -0.220 29.466 29.700 -0.022 0.000 0.963 82 E HN 0.007 nan 8.360 nan 0.000 0.476 83 L N 1.251 122.471 121.223 -0.005 0.000 2.137 83 L HA -0.196 4.144 4.340 0.000 0.000 0.213 83 L C 2.312 179.222 176.870 0.067 0.000 1.085 83 L CA 1.231 56.107 54.840 0.059 0.000 0.760 83 L CB -0.919 41.164 42.059 0.040 0.000 0.893 83 L HN 0.316 nan 8.230 nan 0.000 0.434 84 G N 0.761 109.583 108.800 0.037 0.000 2.552 84 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 84 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 84 G C -0.731 174.205 174.900 0.060 0.000 1.240 84 G CA 0.824 45.973 45.100 0.083 0.000 0.796 84 G HN 0.309 nan 8.290 nan 0.000 0.568 85 P HA -0.034 nan 4.420 nan 0.000 0.216 85 P C 2.008 179.260 177.300 -0.080 0.000 1.153 85 P CA 0.827 63.922 63.100 -0.008 0.000 0.848 85 P CB -0.004 31.688 31.700 -0.015 0.000 0.787 86 R N -1.106 119.287 120.500 -0.179 0.000 2.178 86 R HA -0.155 4.185 4.340 0.000 0.000 0.257 86 R C 1.191 177.102 176.300 -0.649 0.000 1.163 86 R CA 1.533 57.355 56.100 -0.462 0.000 0.981 86 R CB -1.278 28.634 30.300 -0.647 0.000 0.878 86 R HN 0.340 nan 8.270 nan 0.000 0.454 87 F N -1.533 118.406 119.950 -0.019 0.000 2.735 87 F HA 0.373 4.900 4.527 0.000 0.000 0.308 87 F C 1.574 177.405 175.800 0.052 0.000 1.112 87 F CA -0.129 57.890 58.000 0.032 0.000 1.235 87 F CB -0.053 38.910 39.000 -0.063 0.000 1.027 87 F HN -0.108 nan 8.300 nan 0.000 0.528 88 A N 0.160 123.054 122.820 0.124 0.000 2.084 88 A HA -0.191 4.129 4.320 0.000 0.000 0.221 88 A C 1.993 179.647 177.584 0.117 0.000 1.161 88 A CA 2.166 54.266 52.037 0.106 0.000 0.653 88 A CB -0.692 18.342 19.000 0.056 0.000 0.802 88 A HN 0.333 nan 8.150 nan 0.000 0.457 89 S N -2.190 113.585 115.700 0.124 0.000 2.749 89 S HA 0.441 4.911 4.470 0.000 0.000 0.246 89 S C 0.321 175.013 174.600 0.152 0.000 1.023 89 S CA -0.542 57.724 58.200 0.110 0.000 1.012 89 S CB 0.028 63.268 63.200 0.067 0.000 0.942 89 S HN 0.378 nan 8.310 nan 0.000 0.531 90 R N 1.424 122.078 120.500 0.257 0.000 2.531 90 R HA 0.709 5.050 4.340 0.000 0.000 0.273 90 R C 1.151 177.566 176.300 0.192 0.000 1.070 90 R CA 0.533 56.817 56.100 0.307 0.000 1.112 90 R CB 0.438 31.115 30.300 0.629 0.000 1.049 90 R HN 0.200 nan 8.270 nan 0.000 0.508 91 A N 1.653 124.519 122.820 0.076 0.000 2.021 91 A HA 0.255 4.575 4.320 0.000 0.000 0.216 91 A C 1.167 178.684 177.584 -0.111 0.000 1.163 91 A CA 1.448 53.485 52.037 0.001 0.000 0.676 91 A CB -0.082 18.910 19.000 -0.013 0.000 0.818 91 A HN 0.839 nan 8.150 nan 0.000 0.453 92 G N -1.792 106.823 108.800 -0.308 0.000 4.099 92 G HA2 0.282 4.242 3.960 0.000 0.000 0.114 92 G HA3 0.282 4.242 3.960 0.000 0.000 0.114 92 G C 0.726 175.007 174.900 -1.032 0.000 1.603 92 G CA 0.219 44.935 45.100 -0.641 0.000 1.010 92 G HN 1.062 nan 8.290 nan 0.000 0.324 93 G N 0.827 109.321 108.800 -0.511 0.000 2.326 93 G HA2 0.273 4.233 3.960 0.000 0.000 0.286 93 G HA3 0.273 4.233 3.960 0.000 0.000 0.286 93 G C 0.414 175.092 174.900 -0.370 0.000 0.927 93 G CA 0.382 45.253 45.100 -0.381 0.000 1.553 93 G HN 0.415 nan 8.290 nan 0.000 0.415 94 Y N 1.244 121.390 120.300 -0.258 0.000 2.490 94 Y HA 0.253 4.803 4.550 0.000 0.000 0.281 94 Y C 1.676 177.390 175.900 -0.310 0.000 1.174 94 Y CA 0.257 58.035 58.100 -0.538 0.000 1.295 94 Y CB 0.238 38.129 38.460 -0.950 0.000 1.062 94 Y HN 0.516 nan 8.280 nan 0.000 0.522 95 T N -0.748 113.779 114.554 -0.045 0.000 2.894 95 T HA 0.698 5.048 4.350 0.000 0.000 0.309 95 T C -1.008 173.698 174.700 0.010 0.000 1.208 95 T CA -0.874 61.231 62.100 0.008 0.000 1.016 95 T CB 1.585 70.459 68.868 0.010 0.000 1.192 95 T HN -0.036 nan 8.240 nan 0.000 0.491 96 R N 1.510 122.033 120.500 0.038 0.000 2.782 96 R HA 0.679 5.019 4.340 0.000 0.000 0.258 96 R C 1.095 177.423 176.300 0.047 0.000 1.055 96 R CA -0.412 55.709 56.100 0.034 0.000 1.065 96 R CB 0.879 31.203 30.300 0.041 0.000 1.172 96 R HN 0.704 nan 8.270 nan 0.000 0.510 97 I N -1.592 119.006 120.570 0.047 0.000 3.445 97 I HA 0.267 4.438 4.170 0.000 0.000 0.288 97 I C -0.390 175.788 176.117 0.101 0.000 1.198 97 I CA -0.011 61.327 61.300 0.064 0.000 1.417 97 I CB 0.016 38.041 38.000 0.043 0.000 1.205 97 I HN 0.156 nan 8.210 nan 0.000 0.448 98 L N 3.007 124.279 121.223 0.082 0.000 3.389 98 L HA -0.203 4.137 4.340 0.000 0.000 0.644 98 L C 0.152 177.103 176.870 0.136 0.000 1.039 98 L CA 0.909 55.806 54.840 0.095 0.000 1.211 98 L CB -1.994 40.123 42.059 0.097 0.000 1.459 98 L HN 0.609 nan 8.230 nan 0.000 0.785 99 K N 1.580 122.033 120.400 0.087 0.000 2.149 99 K HA 0.494 4.814 4.320 0.000 0.000 0.245 99 K C 1.011 177.667 176.600 0.093 0.000 1.024 99 K CA 0.239 56.577 56.287 0.085 0.000 0.899 99 K CB 0.966 33.497 32.500 0.053 0.000 1.038 99 K HN 0.842 nan 8.250 nan 0.000 0.496 100 C N -3.256 116.093 119.300 0.081 0.000 5.630 100 C HA 0.241 4.701 4.460 0.000 0.000 0.383 100 C C 1.081 176.100 174.990 0.048 0.000 0.951 100 C CA -0.099 58.955 59.018 0.058 0.000 2.381 100 C CB -1.274 26.547 27.740 0.135 0.000 2.471 100 C HN 1.083 nan 8.230 nan 0.000 0.397 101 G N 1.189 110.057 108.800 0.114 0.000 2.750 101 G HA2 0.132 4.092 3.960 0.000 0.000 0.333 101 G HA3 0.132 4.092 3.960 0.000 0.000 0.333 101 G C -0.387 174.743 174.900 0.383 0.000 1.363 101 G CA 0.679 45.919 45.100 0.233 0.000 0.919 101 G HN 1.845 nan 8.290 nan 0.000 0.559 102 F N -2.107 117.844 119.950 0.001 0.000 2.145 102 F HA -0.092 4.435 4.527 0.000 0.000 0.458 102 F C 0.941 176.738 175.800 -0.005 0.000 1.218 102 F CA 0.997 58.998 58.000 0.000 0.000 1.489 102 F CB -0.982 38.022 39.000 0.007 0.000 2.341 102 F HN 0.960 nan 8.300 nan 0.000 0.736 103 R N 1.745 122.292 120.500 0.079 0.000 2.583 103 R HA 0.875 5.215 4.340 0.000 0.000 0.212 103 R C 1.086 177.404 176.300 0.030 0.000 1.350 103 R CA 0.267 56.391 56.100 0.040 0.000 0.985 103 R CB 0.640 30.938 30.300 -0.003 0.000 2.068 103 R HN 0.564 nan 8.270 nan 0.000 0.516 104 A N -0.933 121.892 122.820 0.008 0.000 2.080 104 A HA 0.225 4.545 4.320 0.000 0.000 0.211 104 A C 1.879 179.457 177.584 -0.011 0.000 1.708 104 A CA 0.528 52.569 52.037 0.007 0.000 0.825 104 A CB -0.982 18.024 19.000 0.010 0.000 1.261 104 A HN 0.741 nan 8.150 nan 0.000 0.573 105 G N 0.373 109.164 108.800 -0.015 0.000 2.462 105 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 105 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 105 G C 0.182 175.063 174.900 -0.032 0.000 1.121 105 G CA 1.376 46.464 45.100 -0.021 0.000 0.758 105 G HN 0.721 nan 8.290 nan 0.000 0.559 106 D N -2.949 117.425 120.400 -0.042 0.000 2.645 106 D HA 0.128 4.768 4.640 0.000 0.000 0.228 106 D C 0.177 176.420 176.300 -0.096 0.000 1.148 106 D CA -1.020 52.943 54.000 -0.062 0.000 0.860 106 D CB 0.359 41.127 40.800 -0.054 0.000 1.548 106 D HN -0.092 nan 8.370 nan 0.000 0.460 107 N N -0.160 118.455 118.700 -0.140 0.000 2.575 107 N HA -0.045 4.695 4.740 0.000 0.000 0.192 107 N C -0.097 175.270 175.510 -0.237 0.000 1.200 107 N CA -0.232 52.663 53.050 -0.258 0.000 0.897 107 N CB -0.011 38.305 38.487 -0.285 0.000 0.990 107 N HN 0.578 nan 8.380 nan 0.000 0.449 108 A N 2.346 125.091 122.820 -0.124 0.000 2.548 108 A HA 0.123 4.443 4.320 0.000 0.000 0.247 108 A C -2.192 175.371 177.584 -0.034 0.000 1.067 108 A CA -0.806 51.187 52.037 -0.073 0.000 0.757 108 A CB 0.094 19.065 19.000 -0.047 0.000 0.996 108 A HN 0.262 nan 8.150 nan 0.000 0.504 109 P HA 0.271 nan 4.420 nan 0.000 0.286 109 P C -0.525 176.812 177.300 0.061 0.000 1.269 109 P CA -0.202 62.958 63.100 0.101 0.000 0.787 109 P CB 1.169 32.948 31.700 0.131 0.000 0.920 110 M N 2.223 121.861 119.600 0.064 0.000 2.705 110 M HA 0.710 5.190 4.480 0.000 0.000 0.272 110 M C 0.679 176.984 176.300 0.009 0.000 1.172 110 M CA -0.849 54.450 55.300 -0.000 0.000 0.901 110 M CB 0.968 33.536 32.600 -0.053 0.000 1.516 110 M HN 0.454 nan 8.290 nan 0.000 0.530 111 A N -0.660 122.134 122.820 -0.044 0.000 3.955 111 A HA 0.756 5.076 4.320 0.000 0.000 0.175 111 A C -1.406 176.170 177.584 -0.013 0.000 0.682 111 A CA -0.123 51.925 52.037 0.019 0.000 0.834 111 A CB 0.958 19.978 19.000 0.033 0.000 1.657 111 A HN 0.713 nan 8.150 nan 0.000 0.820 112 Y N -1.145 119.167 120.300 0.019 0.000 3.413 112 Y HA 0.225 4.775 4.550 0.000 0.000 0.198 112 Y C -0.204 175.708 175.900 0.020 0.000 0.722 112 Y CA -0.965 57.145 58.100 0.017 0.000 1.135 112 Y CB -0.126 38.343 38.460 0.016 0.000 1.248 112 Y HN 0.573 nan 8.280 nan 0.000 0.658 113 I N 3.070 123.721 120.570 0.134 0.000 3.017 113 I HA 0.050 4.220 4.170 0.000 0.000 0.310 113 I C 0.180 176.368 176.117 0.120 0.000 1.220 113 I CA 1.394 62.754 61.300 0.099 0.000 1.450 113 I CB 0.342 38.377 38.000 0.058 0.000 1.317 113 I HN 0.440 nan 8.210 nan 0.000 0.570 114 E N 6.924 127.184 120.200 0.101 0.000 2.393 114 E HA 0.155 4.505 4.350 0.000 0.000 0.282 114 E C -1.690 174.974 176.600 0.107 0.000 1.096 114 E CA -0.773 55.694 56.400 0.111 0.000 0.866 114 E CB 0.378 30.154 29.700 0.126 0.000 1.232 114 E HN 0.525 nan 8.360 nan 0.000 0.431 115 L N 2.381 123.686 121.223 0.136 0.000 2.514 115 L HA 0.037 4.377 4.340 0.000 0.000 0.280 115 L C 1.930 178.932 176.870 0.219 0.000 1.223 115 L CA 0.012 54.976 54.840 0.208 0.000 0.864 115 L CB 0.432 42.678 42.059 0.311 0.000 1.118 115 L HN 0.551 nan 8.230 nan 0.000 0.494 116 V N 1.869 121.950 119.914 0.278 0.000 2.970 116 V HA -0.142 3.978 4.120 0.000 0.000 0.260 116 V C 1.249 177.473 176.094 0.216 0.000 1.100 116 V CA 2.043 64.480 62.300 0.229 0.000 1.122 116 V CB -0.417 31.548 31.823 0.236 0.000 0.721 116 V HN 1.057 nan 8.190 nan 0.000 0.483 117 D N -1.078 119.476 120.400 0.258 0.000 2.538 117 D HA 0.009 4.649 4.640 0.000 0.000 0.231 117 D C 1.752 178.083 176.300 0.051 0.000 1.229 117 D CA -0.317 53.734 54.000 0.085 0.000 0.828 117 D CB -0.513 40.239 40.800 -0.080 0.000 1.035 117 D HN 0.365 nan 8.370 nan 0.000 0.495 118 R N 0.908 121.467 120.500 0.097 0.000 2.139 118 R HA -0.087 4.253 4.340 0.000 0.000 0.243 118 R C -0.040 176.280 176.300 0.034 0.000 1.145 118 R CA 0.801 56.944 56.100 0.072 0.000 0.976 118 R CB -0.409 29.942 30.300 0.086 0.000 0.866 118 R HN -0.035 nan 8.270 nan 0.000 0.449 119 S N 2.574 118.289 115.700 0.026 0.000 2.670 119 S HA 0.050 4.520 4.470 0.000 0.000 0.328 119 S C -0.259 174.339 174.600 -0.004 0.000 1.179 119 S CA 0.321 58.527 58.200 0.010 0.000 1.194 119 S CB -0.071 63.134 63.200 0.008 0.000 1.359 119 S HN 0.487 nan 8.310 nan 0.000 0.555 120 E N 0.000 120.197 120.200 -0.006 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 120 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440