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 1vla_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHXQARWIGN XXFHVRTDSN HDVLXDTKEE VGGKDAAPRP LELVLTGLXG DATA SEQUENCE CTGXDVVSIL RKXKVIDQXK DFRIEIEYER TEEHPRIFTK VHLKYIFKFD DATA SEQUENCE GEPPKDKVEK AVQLSQEKYC SVSAILKCSS KVTYEIVYEN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.374 175.328 0.077 0.000 0.993 -1 H CA 0.000 56.079 56.048 0.051 0.000 1.023 -1 H CB 0.000 29.778 29.762 0.027 0.000 1.292 3 A N 2.294 125.188 122.820 0.124 0.000 2.303 3 A HA 0.747 5.060 4.320 -0.012 0.000 0.320 3 A C -0.873 176.917 177.584 0.343 0.000 1.192 3 A CA -0.719 51.443 52.037 0.209 0.000 0.821 3 A CB 1.364 20.469 19.000 0.176 0.000 1.188 3 A HN 0.677 nan 8.150 nan 0.000 0.492 4 R N 2.518 123.211 120.500 0.322 0.000 2.255 4 R HA 0.296 4.629 4.340 -0.012 0.000 0.326 4 R C -1.108 175.282 176.300 0.150 0.000 0.986 4 R CA -0.509 55.742 56.100 0.251 0.000 0.847 4 R CB 0.615 31.021 30.300 0.177 0.000 1.111 4 R HN 0.781 nan 8.270 nan 0.000 0.452 5 W N 7.602 128.749 121.300 -0.255 0.000 2.308 5 W HA 0.130 4.786 4.660 -0.007 0.000 0.324 5 W C 0.224 176.533 176.519 -0.351 0.000 1.387 5 W CA -0.501 56.383 57.345 -0.767 0.000 1.250 5 W CB 0.478 29.548 29.460 -0.649 0.000 1.257 5 W HN 0.670 nan 8.180 nan 0.000 0.554 6 I N 5.127 125.211 120.570 -0.809 0.000 3.856 6 I HA 0.670 4.833 4.170 -0.012 0.000 0.330 6 I C 0.590 176.150 176.117 -0.928 0.000 1.546 6 I CA -0.067 60.810 61.300 -0.705 0.000 1.132 6 I CB -0.393 37.405 38.000 -0.335 0.000 1.157 6 I HN 0.685 nan 8.210 nan 0.000 0.440 7 G N 0.949 108.734 108.800 -1.691 0.000 2.576 7 G HA2 -0.086 3.867 3.960 -0.012 0.000 0.686 7 G HA3 -0.086 3.867 3.960 -0.012 0.000 0.686 7 G C -0.498 174.190 174.900 -0.354 0.000 1.242 7 G CA -0.533 43.939 45.100 -1.046 0.000 0.819 7 G HN 0.513 nan 8.290 nan 0.000 0.655 12 H N 2.669 121.856 119.070 0.195 0.000 2.529 12 H HA 0.845 5.395 4.556 -0.009 0.000 0.348 12 H C -1.915 173.493 175.328 0.134 0.000 1.079 12 H CA -0.666 55.453 56.048 0.118 0.000 1.198 12 H CB 2.102 31.891 29.762 0.045 0.000 1.521 12 H HN 0.471 nan 8.280 nan 0.000 0.514 13 V N 4.260 123.901 119.914 -0.455 0.000 2.540 13 V HA 0.235 4.348 4.120 -0.012 0.000 0.302 13 V C 0.207 175.983 176.094 -0.529 0.000 1.035 13 V CA -0.864 61.237 62.300 -0.330 0.000 0.873 13 V CB 1.624 33.379 31.823 -0.114 0.000 0.992 13 V HN 0.636 nan 8.190 nan 0.000 0.428 14 R N 2.456 122.791 120.500 -0.274 0.000 2.207 14 R HA 0.535 4.868 4.340 -0.012 0.000 0.334 14 R C 0.364 176.637 176.300 -0.044 0.000 1.013 14 R CA -0.097 55.934 56.100 -0.115 0.000 0.858 14 R CB 0.955 31.250 30.300 -0.008 0.000 1.094 14 R HN 1.095 nan 8.270 nan 0.000 0.457 15 T N 0.396 114.937 114.554 -0.022 0.000 2.813 15 T HA 0.133 4.476 4.350 -0.012 0.000 0.297 15 T C 0.899 175.607 174.700 0.014 0.000 1.036 15 T CA -0.512 61.596 62.100 0.014 0.000 1.044 15 T CB 0.737 69.637 68.868 0.053 0.000 0.993 15 T HN 0.572 nan 8.240 nan 0.000 0.535 16 D N 0.832 121.254 120.400 0.037 0.000 2.149 16 D HA -0.116 4.517 4.640 -0.012 0.000 0.198 16 D C 2.360 178.668 176.300 0.013 0.000 0.990 16 D CA 1.799 55.821 54.000 0.036 0.000 0.839 16 D CB -0.482 40.363 40.800 0.076 0.000 0.948 16 D HN 0.769 nan 8.370 nan 0.000 0.460 17 S N 0.314 116.034 115.700 0.032 0.000 2.537 17 S HA -0.186 4.277 4.470 -0.012 0.000 0.240 17 S C 0.837 175.319 174.600 -0.196 0.000 0.981 17 S CA 0.635 58.851 58.200 0.026 0.000 0.948 17 S CB -0.158 63.166 63.200 0.205 0.000 0.759 17 S HN 0.126 nan 8.310 nan 0.000 0.531 18 N N 1.451 120.032 118.700 -0.200 0.000 2.862 18 N HA -0.145 4.588 4.740 -0.012 0.000 0.246 18 N C -1.121 174.078 175.510 -0.518 0.000 1.111 18 N CA 0.617 53.488 53.050 -0.297 0.000 0.688 18 N CB -1.876 36.448 38.487 -0.272 0.000 1.018 18 N HN 0.719 nan 8.380 nan 0.000 0.556 19 H N -0.555 118.522 119.070 0.011 0.000 2.834 19 H HA 0.372 4.921 4.556 -0.012 0.000 0.369 19 H C -0.407 174.925 175.328 0.008 0.000 1.174 19 H CA -0.503 55.554 56.048 0.015 0.000 1.165 19 H CB 1.130 30.897 29.762 0.008 0.000 1.820 19 H HN 0.094 nan 8.280 nan 0.000 0.558 20 D N 1.339 121.842 120.400 0.171 0.000 2.255 20 D HA 0.294 4.927 4.640 -0.012 0.000 0.249 20 D C -0.205 176.133 176.300 0.062 0.000 1.078 20 D CA -0.254 53.820 54.000 0.123 0.000 0.896 20 D CB 2.189 43.127 40.800 0.230 0.000 1.194 20 D HN 0.056 nan 8.370 nan 0.000 0.429 21 V N 2.911 122.806 119.914 -0.031 0.000 2.577 21 V HA 0.421 4.534 4.120 -0.012 0.000 0.303 21 V C 0.195 176.322 176.094 0.056 0.000 1.042 21 V CA -0.711 61.595 62.300 0.010 0.000 0.872 21 V CB 1.796 33.612 31.823 -0.011 0.000 0.998 21 V HN 0.363 nan 8.190 nan 0.000 0.423 25 T N -0.618 113.996 114.554 0.100 0.000 2.716 25 T HA 0.532 4.875 4.350 -0.012 0.000 0.286 25 T C -0.908 173.830 174.700 0.063 0.000 1.052 25 T CA -0.551 61.596 62.100 0.078 0.000 1.024 25 T CB 0.899 69.818 68.868 0.084 0.000 1.349 25 T HN 0.301 nan 8.240 nan 0.000 0.525 26 K N 1.481 121.913 120.400 0.052 0.000 2.469 26 K HA 0.087 4.400 4.320 -0.012 0.000 0.274 26 K C 1.237 177.863 176.600 0.043 0.000 0.983 26 K CA 0.165 56.477 56.287 0.042 0.000 0.974 26 K CB 0.363 32.885 32.500 0.035 0.000 0.913 26 K HN 0.583 nan 8.250 nan 0.000 0.493 27 E N 1.844 122.066 120.200 0.036 0.000 2.204 27 E HA -0.209 4.134 4.350 -0.012 0.000 0.195 27 E C 1.225 177.845 176.600 0.034 0.000 0.990 27 E CA 1.139 57.560 56.400 0.035 0.000 0.821 27 E CB 0.102 29.817 29.700 0.027 0.000 0.750 27 E HN 0.459 nan 8.360 nan 0.000 0.477 28 E N 0.159 120.377 120.200 0.030 0.000 2.171 28 E HA -0.167 4.176 4.350 -0.012 0.000 0.197 28 E C 1.785 178.404 176.600 0.032 0.000 0.997 28 E CA 1.404 57.820 56.400 0.027 0.000 0.810 28 E CB 0.001 29.715 29.700 0.023 0.000 0.738 28 E HN 0.300 nan 8.360 nan 0.000 0.467 29 V N -4.214 115.724 119.914 0.039 0.000 3.214 29 V HA 0.598 4.711 4.120 -0.012 0.000 0.330 29 V C 1.063 177.191 176.094 0.057 0.000 1.403 29 V CA 0.277 62.604 62.300 0.044 0.000 1.143 29 V CB 0.091 31.942 31.823 0.046 0.000 1.098 29 V HN 0.250 nan 8.190 nan 0.000 0.463 30 G N -0.965 107.870 108.800 0.057 0.000 2.184 30 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.206 30 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.206 30 G C 0.546 175.496 174.900 0.083 0.000 0.995 30 G CA -0.048 45.094 45.100 0.071 0.000 0.651 30 G HN 1.316 nan 8.290 nan 0.000 0.511 31 G N -0.811 108.035 108.800 0.077 0.000 2.532 31 G HA2 0.574 4.527 3.960 -0.012 0.000 0.291 31 G HA3 0.574 4.527 3.960 -0.012 0.000 0.291 31 G C 0.497 175.430 174.900 0.055 0.000 1.349 31 G CA -0.094 45.053 45.100 0.079 0.000 1.038 31 G HN 0.143 nan 8.290 nan 0.000 0.518 32 K N -0.261 120.169 120.400 0.049 0.000 2.469 32 K HA 0.147 4.460 4.320 -0.012 0.000 0.204 32 K C 0.067 176.685 176.600 0.030 0.000 1.047 32 K CA -0.298 56.008 56.287 0.031 0.000 1.072 32 K CB 0.669 33.180 32.500 0.019 0.000 0.863 32 K HN 0.549 nan 8.250 nan 0.000 0.530 33 D N 1.539 121.962 120.400 0.038 0.000 2.720 33 D HA -0.224 4.409 4.640 -0.012 0.000 0.229 33 D C 0.221 176.539 176.300 0.030 0.000 1.198 33 D CA 0.827 54.848 54.000 0.035 0.000 0.639 33 D CB -0.727 40.090 40.800 0.028 0.000 1.003 33 D HN 0.375 nan 8.370 nan 0.000 0.411 34 A N -0.582 122.259 122.820 0.034 0.000 2.470 34 A HA 0.688 5.001 4.320 -0.012 0.000 0.251 34 A C 0.762 178.367 177.584 0.034 0.000 1.245 34 A CA 0.908 52.962 52.037 0.027 0.000 0.932 34 A CB 0.578 19.591 19.000 0.021 0.000 1.037 34 A HN 0.958 nan 8.150 nan 0.000 0.522 35 A N -0.628 122.218 122.820 0.043 0.000 2.566 35 A HA 0.673 4.986 4.320 -0.012 0.000 0.290 35 A C -3.315 174.298 177.584 0.049 0.000 1.071 35 A CA -1.111 50.956 52.037 0.049 0.000 0.658 35 A CB -0.012 19.029 19.000 0.067 0.000 1.285 35 A HN -0.006 nan 8.150 nan 0.000 0.427 36 P HA 0.457 nan 4.420 nan 0.000 0.270 36 P C -0.582 176.746 177.300 0.046 0.000 1.223 36 P CA -0.189 62.933 63.100 0.037 0.000 0.785 36 P CB 0.354 32.070 31.700 0.026 0.000 0.923 37 R N 3.188 123.713 120.500 0.041 0.000 2.539 37 R HA 0.184 4.517 4.340 -0.012 0.000 0.275 37 R C -1.492 174.824 176.300 0.027 0.000 1.077 37 R CA -1.995 54.130 56.100 0.042 0.000 1.097 37 R CB -1.336 28.989 30.300 0.042 0.000 1.018 37 R HN 0.367 nan 8.270 nan 0.000 0.483 38 P HA -0.197 nan 4.420 nan 0.000 0.216 38 P C 1.052 178.348 177.300 -0.007 0.000 1.157 38 P CA 0.956 64.049 63.100 -0.011 0.000 0.880 38 P CB 0.126 31.800 31.700 -0.043 0.000 0.791 39 L N -0.259 120.968 121.223 0.007 0.000 2.131 39 L HA -0.155 4.178 4.340 -0.012 0.000 0.210 39 L C 2.095 178.971 176.870 0.011 0.000 1.092 39 L CA 1.791 56.642 54.840 0.019 0.000 0.759 39 L CB -0.981 41.101 42.059 0.038 0.000 0.903 39 L HN -0.037 nan 8.230 nan 0.000 0.435 40 E N -0.743 119.468 120.200 0.018 0.000 2.110 40 E HA -0.228 4.115 4.350 -0.012 0.000 0.193 40 E C 2.225 178.818 176.600 -0.012 0.000 0.988 40 E CA 1.360 57.768 56.400 0.013 0.000 0.804 40 E CB -0.213 29.502 29.700 0.024 0.000 0.745 40 E HN 0.509 nan 8.360 nan 0.000 0.458 41 L N 0.469 121.684 121.223 -0.013 0.000 2.093 41 L HA -0.153 4.180 4.340 -0.012 0.000 0.208 41 L C 2.474 179.318 176.870 -0.043 0.000 1.085 41 L CA 0.610 55.435 54.840 -0.026 0.000 0.755 41 L CB -0.429 41.618 42.059 -0.018 0.000 0.904 41 L HN 0.060 nan 8.230 nan 0.000 0.435 42 V N 0.414 120.302 119.914 -0.044 0.000 2.255 42 V HA -0.303 3.810 4.120 -0.012 0.000 0.247 42 V C 2.410 178.445 176.094 -0.099 0.000 1.051 42 V CA 1.805 64.067 62.300 -0.064 0.000 1.018 42 V CB -0.404 31.390 31.823 -0.047 0.000 0.641 42 V HN 0.345 nan 8.190 nan 0.000 0.445 43 L N 0.367 121.527 121.223 -0.105 0.000 2.093 43 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 43 L C 2.829 179.630 176.870 -0.114 0.000 1.085 43 L CA 1.928 56.680 54.840 -0.147 0.000 0.755 43 L CB -1.198 40.770 42.059 -0.151 0.000 0.904 43 L HN 0.597 nan 8.230 nan 0.000 0.435 44 T N -2.715 111.791 114.554 -0.081 0.000 2.746 44 T HA -0.124 4.219 4.350 -0.012 0.000 0.267 44 T C 1.990 176.639 174.700 -0.086 0.000 1.039 44 T CA 1.097 63.150 62.100 -0.080 0.000 1.142 44 T CB -1.067 67.766 68.868 -0.059 0.000 0.866 44 T HN 0.379 nan 8.240 nan 0.000 0.444 45 G N 2.204 110.958 108.800 -0.078 0.000 2.446 45 G HA2 0.054 4.007 3.960 -0.012 0.000 0.217 45 G HA3 0.054 4.007 3.960 -0.012 0.000 0.217 45 G C 0.806 175.657 174.900 -0.082 0.000 1.168 45 G CA 0.512 45.568 45.100 -0.073 0.000 0.771 45 G HN 0.528 nan 8.290 nan 0.000 0.551 49 C N 1.057 120.339 119.300 -0.030 0.000 2.393 49 C HA 0.007 4.460 4.460 -0.012 0.000 0.276 49 C C 3.162 178.176 174.990 0.041 0.000 1.215 49 C CA 2.232 61.246 59.018 -0.006 0.000 1.743 49 C CB -0.804 26.924 27.740 -0.021 0.000 2.044 49 C HN 0.564 nan 8.230 nan 0.000 0.464 50 T N -0.289 114.297 114.554 0.054 0.000 2.857 50 T HA 0.101 4.444 4.350 -0.012 0.000 0.266 50 T C 1.046 175.889 174.700 0.239 0.000 1.048 50 T CA 1.443 63.633 62.100 0.149 0.000 1.139 50 T CB -0.644 68.334 68.868 0.183 0.000 0.874 50 T HN 0.596 nan 8.240 nan 0.000 0.455 54 V N 1.551 121.589 119.914 0.207 0.000 2.358 54 V HA -0.145 3.968 4.120 -0.012 0.000 0.246 54 V C 2.485 178.643 176.094 0.106 0.000 1.047 54 V CA 1.533 63.918 62.300 0.142 0.000 1.035 54 V CB -0.319 31.610 31.823 0.175 0.000 0.658 54 V HN 0.087 nan 8.190 nan 0.000 0.452 55 V N -0.499 119.523 119.914 0.181 0.000 2.343 55 V HA -0.257 3.856 4.120 -0.012 0.000 0.247 55 V C 2.658 178.812 176.094 0.099 0.000 1.051 55 V CA 2.356 64.743 62.300 0.145 0.000 1.036 55 V CB -0.653 31.288 31.823 0.195 0.000 0.654 55 V HN 0.601 nan 8.190 nan 0.000 0.451 56 S N -0.389 115.372 115.700 0.101 0.000 2.359 56 S HA -0.168 4.295 4.470 -0.012 0.000 0.224 56 S C 1.895 176.538 174.600 0.072 0.000 1.035 56 S CA 1.900 60.146 58.200 0.077 0.000 1.018 56 S CB -0.339 62.903 63.200 0.071 0.000 0.876 56 S HN 0.501 nan 8.310 nan 0.000 0.448 57 I N 1.191 121.811 120.570 0.084 0.000 2.202 57 I HA -0.161 4.002 4.170 -0.012 0.000 0.242 57 I C 2.203 178.342 176.117 0.037 0.000 1.091 57 I CA 1.076 62.415 61.300 0.065 0.000 1.368 57 I CB -0.368 37.670 38.000 0.064 0.000 1.058 57 I HN 0.281 nan 8.210 nan 0.000 0.410 58 L N 0.212 121.454 121.223 0.033 0.000 2.127 58 L HA -0.224 4.109 4.340 -0.012 0.000 0.211 58 L C 2.734 179.631 176.870 0.045 0.000 1.089 58 L CA 1.251 56.109 54.840 0.032 0.000 0.757 58 L CB -0.542 41.544 42.059 0.045 0.000 0.899 58 L HN 0.247 nan 8.230 nan 0.000 0.434 59 R N 0.235 120.764 120.500 0.049 0.000 2.073 59 R HA -0.093 4.240 4.340 -0.012 0.000 0.229 59 R C 1.647 177.968 176.300 0.035 0.000 1.120 59 R CA 0.586 56.713 56.100 0.046 0.000 0.967 59 R CB 0.152 30.480 30.300 0.048 0.000 0.862 59 R HN -0.023 nan 8.270 nan 0.000 0.436 63 V N -3.375 116.570 119.914 0.051 0.000 3.382 63 V HA 0.465 4.578 4.120 -0.012 0.000 0.296 63 V C 1.406 177.601 176.094 0.167 0.000 1.529 63 V CA 0.225 62.580 62.300 0.092 0.000 1.048 63 V CB 0.089 31.947 31.823 0.059 0.000 0.878 63 V HN 0.321 nan 8.190 nan 0.000 0.442 64 I N 3.005 123.643 120.570 0.115 0.000 2.614 64 I HA -0.152 4.011 4.170 -0.012 0.000 0.258 64 I C 2.300 178.460 176.117 0.072 0.000 1.189 64 I CA 2.068 63.426 61.300 0.098 0.000 1.462 64 I CB 0.098 38.139 38.000 0.069 0.000 1.092 64 I HN 0.567 nan 8.210 nan 0.000 0.442 65 D N -0.015 120.428 120.400 0.072 0.000 2.218 65 D HA -0.198 4.435 4.640 -0.012 0.000 0.204 65 D C 0.978 177.320 176.300 0.070 0.000 0.976 65 D CA 0.871 54.905 54.000 0.058 0.000 0.853 65 D CB -0.456 40.373 40.800 0.049 0.000 0.939 65 D HN 0.444 nan 8.370 nan 0.000 0.481 69 D N -0.476 119.897 120.400 -0.045 0.000 2.655 69 D HA 0.403 5.036 4.640 -0.012 0.000 0.229 69 D C -1.836 174.520 176.300 0.094 0.000 1.229 69 D CA -0.341 53.669 54.000 0.017 0.000 0.807 69 D CB 2.541 43.351 40.800 0.017 0.000 1.514 69 D HN -0.096 nan 8.370 nan 0.000 0.444 70 F N 2.217 122.094 119.950 -0.122 0.000 2.623 70 F HA 0.456 4.976 4.527 -0.011 0.000 0.323 70 F C -1.492 174.183 175.800 -0.209 0.000 1.158 70 F CA -0.622 57.251 58.000 -0.212 0.000 1.030 70 F CB 1.221 40.139 39.000 -0.137 0.000 1.280 70 F HN 0.437 nan 8.300 nan 0.000 0.474 71 R N 5.739 125.929 120.500 -0.517 0.000 2.799 71 R HA 0.868 5.201 4.340 -0.012 0.000 0.270 71 R C -2.080 173.804 176.300 -0.694 0.000 1.010 71 R CA -1.064 54.637 56.100 -0.665 0.000 0.916 71 R CB 2.336 32.439 30.300 -0.328 0.000 1.228 71 R HN 0.588 nan 8.270 nan 0.000 0.469 72 I N 1.023 121.226 120.570 -0.611 0.000 2.465 72 I HA 0.364 4.527 4.170 -0.012 0.000 0.291 72 I C -0.490 175.426 176.117 -0.336 0.000 1.014 72 I CA -0.854 60.130 61.300 -0.527 0.000 1.093 72 I CB 2.301 39.935 38.000 -0.610 0.000 1.267 72 I HN 0.601 nan 8.210 nan 0.000 0.431 73 E N 5.816 125.856 120.200 -0.265 0.000 2.227 73 E HA 0.613 4.956 4.350 -0.012 0.000 0.268 73 E C -1.121 175.401 176.600 -0.129 0.000 0.907 73 E CA -0.854 55.455 56.400 -0.152 0.000 0.786 73 E CB 3.524 33.172 29.700 -0.086 0.000 1.191 73 E HN 0.442 nan 8.360 nan 0.000 0.411 74 I N 1.187 121.729 120.570 -0.046 0.000 2.436 74 I HA 0.375 4.538 4.170 -0.012 0.000 0.289 74 I C -0.876 175.322 176.117 0.134 0.000 1.010 74 I CA -0.212 61.103 61.300 0.025 0.000 1.098 74 I CB 1.112 39.121 38.000 0.016 0.000 1.266 74 I HN 0.699 nan 8.210 nan 0.000 0.434 75 E N 7.135 127.431 120.200 0.160 0.000 2.171 75 E HA 0.561 4.904 4.350 -0.012 0.000 0.271 75 E C -1.853 174.889 176.600 0.237 0.000 0.916 75 E CA -0.399 56.082 56.400 0.136 0.000 0.774 75 E CB 1.754 31.531 29.700 0.129 0.000 1.128 75 E HN 0.590 nan 8.360 nan 0.000 0.403 76 Y N -1.410 118.957 120.300 0.112 0.000 2.588 76 Y HA 0.781 5.324 4.550 -0.012 0.000 0.343 76 Y C -0.377 175.607 175.900 0.141 0.000 1.065 76 Y CA -1.417 56.782 58.100 0.165 0.000 1.038 76 Y CB 1.574 40.191 38.460 0.262 0.000 1.297 76 Y HN 0.426 nan 8.280 nan 0.000 0.467 77 E N 1.942 122.329 120.200 0.310 0.000 2.238 77 E HA 0.551 4.894 4.350 -0.012 0.000 0.267 77 E C -1.514 175.229 176.600 0.239 0.000 0.887 77 E CA -1.264 55.240 56.400 0.172 0.000 0.769 77 E CB 2.979 32.732 29.700 0.089 0.000 1.187 77 E HN 0.670 nan 8.360 nan 0.000 0.416 78 R N 1.274 121.828 120.500 0.090 0.000 2.564 78 R HA 0.214 4.547 4.340 -0.012 0.000 0.284 78 R C -0.505 175.744 176.300 -0.086 0.000 1.031 78 R CA -0.394 55.649 56.100 -0.094 0.000 0.904 78 R CB 1.375 31.491 30.300 -0.306 0.000 1.199 78 R HN 0.701 nan 8.270 nan 0.000 0.443 79 T N 0.333 114.832 114.554 -0.092 0.000 2.791 79 T HA 0.148 4.491 4.350 -0.012 0.000 0.323 79 T C 1.150 175.795 174.700 -0.092 0.000 1.082 79 T CA 0.467 62.525 62.100 -0.070 0.000 1.084 79 T CB 1.133 69.969 68.868 -0.053 0.000 0.992 79 T HN 0.772 nan 8.240 nan 0.000 0.547 80 E N 0.340 120.487 120.200 -0.089 0.000 2.244 80 E HA 0.126 4.469 4.350 -0.012 0.000 0.196 80 E C 0.945 177.435 176.600 -0.183 0.000 0.939 80 E CA 0.197 56.527 56.400 -0.117 0.000 0.884 80 E CB -0.208 29.438 29.700 -0.091 0.000 0.850 80 E HN 0.796 nan 8.360 nan 0.000 0.481 81 E N 1.352 121.463 120.200 -0.149 0.000 2.343 81 E HA 0.211 4.554 4.350 -0.012 0.000 0.269 81 E C -0.606 175.900 176.600 -0.156 0.000 1.047 81 E CA -0.539 55.751 56.400 -0.183 0.000 0.874 81 E CB 0.487 30.131 29.700 -0.094 0.000 1.033 81 E HN 0.495 nan 8.360 nan 0.000 0.409 82 H N 2.197 121.250 119.070 -0.027 0.000 2.815 82 H HA 0.139 4.688 4.556 -0.012 0.000 0.350 82 H C -1.594 173.720 175.328 -0.023 0.000 1.080 82 H CA -1.204 54.827 56.048 -0.028 0.000 1.433 82 H CB -0.419 29.329 29.762 -0.024 0.000 1.432 82 H HN 0.190 nan 8.280 nan 0.000 0.592 83 P HA 0.236 nan 4.420 nan 0.000 0.287 83 P C -0.173 177.165 177.300 0.063 0.000 1.281 83 P CA -0.499 62.666 63.100 0.108 0.000 0.781 83 P CB 1.013 32.740 31.700 0.045 0.000 0.903 84 R N 2.800 123.345 120.500 0.074 0.000 2.442 84 R HA 0.431 4.764 4.340 -0.012 0.000 0.291 84 R C 0.548 176.797 176.300 -0.085 0.000 1.069 84 R CA -0.186 55.894 56.100 -0.033 0.000 1.022 84 R CB 0.103 30.371 30.300 -0.053 0.000 0.976 84 R HN 0.591 nan 8.270 nan 0.000 0.443 85 I N -1.246 119.255 120.570 -0.115 0.000 2.828 85 I HA 0.462 4.625 4.170 -0.012 0.000 0.302 85 I C -0.857 175.169 176.117 -0.152 0.000 1.101 85 I CA -1.249 60.001 61.300 -0.083 0.000 1.031 85 I CB 1.656 39.666 38.000 0.016 0.000 1.231 85 I HN 0.225 nan 8.210 nan 0.000 0.427 86 F N 2.304 122.270 119.950 0.027 0.000 2.438 86 F HA 0.299 4.819 4.527 -0.012 0.000 0.356 86 F C 1.670 177.501 175.800 0.052 0.000 1.099 86 F CA 0.170 58.197 58.000 0.045 0.000 1.185 86 F CB 1.596 40.604 39.000 0.013 0.000 1.115 86 F HN 0.711 nan 8.300 nan 0.000 0.526 87 T N -1.032 113.658 114.554 0.226 0.000 3.034 87 T HA 0.266 4.609 4.350 -0.012 0.000 0.248 87 T C 0.379 175.174 174.700 0.159 0.000 1.040 87 T CA 0.019 62.209 62.100 0.150 0.000 1.107 87 T CB 0.184 69.106 68.868 0.089 0.000 0.932 87 T HN 0.372 nan 8.240 nan 0.000 0.474 88 K N 0.814 121.340 120.400 0.210 0.000 2.513 88 K HA 0.682 4.995 4.320 -0.012 0.000 0.251 88 K C -1.986 174.761 176.600 0.244 0.000 0.939 88 K CA -0.710 55.687 56.287 0.183 0.000 0.793 88 K CB 3.295 35.877 32.500 0.137 0.000 1.241 88 K HN -0.030 nan 8.250 nan 0.000 0.431 89 V N 2.240 122.272 119.914 0.195 0.000 2.623 89 V HA 0.310 4.423 4.120 -0.012 0.000 0.304 89 V C -1.341 174.878 176.094 0.209 0.000 1.054 89 V CA -0.857 61.554 62.300 0.185 0.000 0.882 89 V CB 1.715 33.567 31.823 0.048 0.000 1.002 89 V HN 0.818 nan 8.190 nan 0.000 0.424 90 H N 4.267 123.402 119.070 0.108 0.000 2.667 90 H HA 0.775 5.324 4.556 -0.012 0.000 0.353 90 H C -1.584 173.796 175.328 0.087 0.000 1.072 90 H CA -0.419 55.693 56.048 0.105 0.000 1.214 90 H CB 1.586 31.398 29.762 0.083 0.000 1.600 90 H HN 0.583 nan 8.280 nan 0.000 0.527 91 L N 4.740 125.725 121.223 -0.397 0.000 2.334 91 L HA 0.506 4.839 4.340 -0.012 0.000 0.276 91 L C -0.454 176.205 176.870 -0.352 0.000 1.014 91 L CA -0.859 53.798 54.840 -0.305 0.000 0.815 91 L CB 1.867 43.778 42.059 -0.246 0.000 1.268 91 L HN 0.551 nan 8.230 nan 0.000 0.428 92 K N 2.664 122.927 120.400 -0.228 0.000 2.274 92 K HA 0.448 4.761 4.320 -0.012 0.000 0.262 92 K C -1.630 174.878 176.600 -0.153 0.000 0.961 92 K CA -0.676 55.573 56.287 -0.064 0.000 0.833 92 K CB 1.648 34.149 32.500 0.000 0.000 1.102 92 K HN 0.279 nan 8.250 nan 0.000 0.436 93 Y N 3.068 123.367 120.300 -0.003 0.000 2.404 93 Y HA 0.328 4.871 4.550 -0.011 0.000 0.344 93 Y C 0.149 175.931 175.900 -0.197 0.000 0.970 93 Y CA -0.657 57.418 58.100 -0.041 0.000 1.180 93 Y CB 0.472 39.026 38.460 0.158 0.000 1.138 93 Y HN 0.317 nan 8.280 nan 0.000 0.510 94 I N 5.059 125.512 120.570 -0.194 0.000 2.355 94 I HA 0.373 4.536 4.170 -0.012 0.000 0.288 94 I C -0.953 175.058 176.117 -0.178 0.000 0.999 94 I CA -0.485 60.741 61.300 -0.123 0.000 1.163 94 I CB 0.754 38.716 38.000 -0.063 0.000 1.316 94 I HN 0.340 nan 8.210 nan 0.000 0.454 95 F N 4.867 124.910 119.950 0.155 0.000 2.522 95 F HA 0.572 5.092 4.527 -0.011 0.000 0.324 95 F C 0.103 176.032 175.800 0.216 0.000 1.077 95 F CA -0.821 57.297 58.000 0.197 0.000 0.944 95 F CB 1.863 41.064 39.000 0.335 0.000 1.175 95 F HN 0.269 nan 8.300 nan 0.000 0.468 96 K N 2.668 123.221 120.400 0.255 0.000 2.463 96 K HA 0.589 4.902 4.320 -0.012 0.000 0.255 96 K C -1.970 174.638 176.600 0.015 0.000 0.942 96 K CA -0.375 56.036 56.287 0.205 0.000 0.814 96 K CB 1.033 33.601 32.500 0.113 0.000 1.122 96 K HN 0.507 nan 8.250 nan 0.000 0.425 97 F N 1.287 121.346 119.950 0.181 0.000 2.538 97 F HA 0.236 4.756 4.527 -0.011 0.000 0.325 97 F C 0.372 176.213 175.800 0.069 0.000 1.066 97 F CA -0.680 57.386 58.000 0.111 0.000 0.946 97 F CB 1.461 40.503 39.000 0.070 0.000 1.199 97 F HN 0.478 nan 8.300 nan 0.000 0.473 98 D N 1.470 122.001 120.400 0.218 0.000 2.343 98 D HA 0.428 5.061 4.640 -0.012 0.000 0.255 98 D C 0.528 176.909 176.300 0.135 0.000 1.187 98 D CA 1.333 55.417 54.000 0.139 0.000 0.875 98 D CB 0.710 41.569 40.800 0.097 0.000 1.136 98 D HN 0.813 nan 8.370 nan 0.000 0.469 99 G N 2.495 111.348 108.800 0.088 0.000 2.645 99 G HA2 -0.010 3.943 3.960 -0.012 0.000 0.239 99 G HA3 -0.010 3.943 3.960 -0.012 0.000 0.239 99 G C 0.023 174.937 174.900 0.024 0.000 1.331 99 G CA -0.005 45.122 45.100 0.045 0.000 0.890 99 G HN 0.825 nan 8.290 nan 0.000 0.572 100 E N 1.270 121.448 120.200 -0.037 0.000 2.366 100 E HA 0.539 4.882 4.350 -0.012 0.000 0.266 100 E C -1.528 174.950 176.600 -0.204 0.000 1.015 100 E CA -0.455 55.878 56.400 -0.111 0.000 0.906 100 E CB -0.497 nan 29.700 nan 0.000 0.979 100 E HN 0.709 nan 8.360 nan 0.000 0.443 101 P HA 0.125 nan 4.420 nan 0.000 0.266 101 P C -2.271 174.638 177.300 -0.651 0.000 1.195 101 P CA -1.033 61.660 63.100 -0.677 0.000 0.768 101 P CB 0.480 31.661 31.700 -0.865 0.000 0.838 102 P HA 0.130 nan 4.420 nan 0.000 0.237 102 P C 0.305 177.341 177.300 -0.441 0.000 1.788 102 P CA -0.047 62.763 63.100 -0.483 0.000 1.061 102 P CB 0.184 31.637 31.700 -0.412 0.000 1.967 103 K N 0.653 120.822 120.400 -0.385 0.000 2.097 103 K HA -0.136 4.177 4.320 -0.012 0.000 0.206 103 K C 1.172 177.679 176.600 -0.155 0.000 1.049 103 K CA 1.276 57.404 56.287 -0.265 0.000 0.933 103 K CB -0.077 32.266 32.500 -0.263 0.000 0.717 103 K HN 0.268 nan 8.250 nan 0.000 0.442 104 D N 1.027 121.336 120.400 -0.151 0.000 2.117 104 D HA -0.129 4.504 4.640 -0.012 0.000 0.197 104 D C 1.745 177.973 176.300 -0.119 0.000 0.987 104 D CA 1.268 55.202 54.000 -0.110 0.000 0.829 104 D CB 0.030 40.772 40.800 -0.096 0.000 0.961 104 D HN 0.167 nan 8.370 nan 0.000 0.460 105 K N 0.281 120.591 120.400 -0.150 0.000 2.097 105 K HA -0.051 4.263 4.320 -0.012 0.000 0.205 105 K C 2.187 178.688 176.600 -0.165 0.000 1.050 105 K CA 0.473 56.676 56.287 -0.140 0.000 0.938 105 K CB 0.025 32.441 32.500 -0.140 0.000 0.718 105 K HN -0.011 nan 8.250 nan 0.000 0.442 106 V N 1.722 121.496 119.914 -0.233 0.000 2.343 106 V HA -0.232 3.881 4.120 -0.012 0.000 0.247 106 V C 1.917 177.880 176.094 -0.218 0.000 1.051 106 V CA 1.767 63.877 62.300 -0.315 0.000 1.036 106 V CB -0.412 31.118 31.823 -0.490 0.000 0.654 106 V HN 0.326 nan 8.190 nan 0.000 0.451 107 E N -0.096 120.025 120.200 -0.131 0.000 2.110 107 E HA -0.208 4.135 4.350 -0.012 0.000 0.193 107 E C 2.447 178.996 176.600 -0.084 0.000 0.988 107 E CA 1.486 57.843 56.400 -0.073 0.000 0.804 107 E CB -0.163 29.519 29.700 -0.031 0.000 0.745 107 E HN 0.396 nan 8.360 nan 0.000 0.458 108 K N 0.442 120.785 120.400 -0.096 0.000 2.057 108 K HA -0.077 4.236 4.320 -0.012 0.000 0.207 108 K C 2.084 178.612 176.600 -0.120 0.000 1.049 108 K CA 1.078 57.308 56.287 -0.095 0.000 0.931 108 K CB -0.527 31.922 32.500 -0.085 0.000 0.714 108 K HN 0.296 nan 8.250 nan 0.000 0.440 109 A N 0.157 122.902 122.820 -0.124 0.000 1.877 109 A HA -0.064 4.249 4.320 -0.012 0.000 0.216 109 A C 2.414 179.904 177.584 -0.157 0.000 1.186 109 A CA 1.989 53.956 52.037 -0.115 0.000 0.620 109 A CB -0.785 18.159 19.000 -0.092 0.000 0.822 109 A HN 0.315 nan 8.150 nan 0.000 0.443 110 V N 0.043 119.830 119.914 -0.211 0.000 2.407 110 V HA -0.253 3.860 4.120 -0.012 0.000 0.248 110 V C 2.753 178.648 176.094 -0.332 0.000 1.055 110 V CA 2.001 64.076 62.300 -0.375 0.000 1.049 110 V CB -0.742 30.798 31.823 -0.472 0.000 0.662 110 V HN 0.520 nan 8.190 nan 0.000 0.455 111 Q N -0.325 119.365 119.800 -0.183 0.000 2.050 111 Q HA -0.120 4.214 4.340 -0.012 0.000 0.202 111 Q C 2.307 178.184 176.000 -0.205 0.000 0.980 111 Q CA 1.613 57.340 55.803 -0.126 0.000 0.840 111 Q CB -0.508 28.194 28.738 -0.060 0.000 0.898 111 Q HN 0.557 nan 8.270 nan 0.000 0.424 112 L N 0.050 121.115 121.223 -0.262 0.000 2.012 112 L HA -0.225 4.108 4.340 -0.012 0.000 0.210 112 L C 2.650 179.183 176.870 -0.561 0.000 1.073 112 L CA 1.516 56.074 54.840 -0.469 0.000 0.748 112 L CB -0.653 41.104 42.059 -0.503 0.000 0.891 112 L HN 0.183 nan 8.230 nan 0.000 0.431 113 S N -1.140 114.379 115.700 -0.300 0.000 2.356 113 S HA -0.200 4.263 4.470 -0.012 0.000 0.223 113 S C 2.047 176.582 174.600 -0.108 0.000 1.032 113 S CA 1.181 59.333 58.200 -0.080 0.000 1.005 113 S CB -0.057 63.155 63.200 0.020 0.000 0.867 113 S HN 0.366 nan 8.310 nan 0.000 0.449 114 Q N 0.063 119.717 119.800 -0.243 0.000 2.119 114 Q HA 0.012 4.346 4.340 -0.012 0.000 0.201 114 Q C 1.848 177.779 176.000 -0.115 0.000 0.972 114 Q CA 1.150 56.792 55.803 -0.268 0.000 0.847 114 Q CB -0.156 28.153 28.738 -0.715 0.000 0.903 114 Q HN 0.595 nan 8.270 nan 0.000 0.433 115 E N -0.883 119.250 120.200 -0.112 0.000 2.364 115 E HA -0.011 4.332 4.350 -0.012 0.000 0.203 115 E C 1.644 178.205 176.600 -0.066 0.000 0.888 115 E CA 0.338 56.709 56.400 -0.048 0.000 0.989 115 E CB 0.265 29.950 29.700 -0.024 0.000 0.985 115 E HN 0.005 nan 8.360 nan 0.000 0.499 116 K N -0.268 120.039 120.400 -0.156 0.000 2.190 116 K HA 0.046 4.359 4.320 -0.012 0.000 0.202 116 K C 1.840 178.451 176.600 0.018 0.000 1.045 116 K CA 0.406 56.606 56.287 -0.144 0.000 0.976 116 K CB -0.236 32.075 32.500 -0.315 0.000 0.849 116 K HN 0.070 nan 8.250 nan 0.000 0.468 117 Y N -0.135 120.153 120.300 -0.020 0.000 2.420 117 Y HA 0.245 4.789 4.550 -0.011 0.000 0.292 117 Y C 1.533 177.420 175.900 -0.021 0.000 1.119 117 Y CA -0.620 57.468 58.100 -0.019 0.000 1.229 117 Y CB -1.010 37.439 38.460 -0.018 0.000 1.026 117 Y HN 0.268 nan 8.280 nan 0.000 0.554 118 C N 1.831 121.192 119.300 0.101 0.000 4.235 118 C HA -0.240 4.213 4.460 -0.012 0.000 0.301 118 C C 2.237 177.256 174.990 0.048 0.000 1.409 118 C CA 0.328 59.373 59.018 0.046 0.000 2.024 118 C CB -2.765 24.997 27.740 0.038 0.000 1.286 118 C HN 0.696 nan 8.230 nan 0.000 0.746 119 S N -1.140 114.604 115.700 0.073 0.000 2.383 119 S HA -0.131 4.332 4.470 -0.012 0.000 0.229 119 S C 1.455 176.057 174.600 0.003 0.000 1.030 119 S CA 1.819 60.048 58.200 0.050 0.000 1.002 119 S CB -0.152 63.095 63.200 0.078 0.000 0.829 119 S HN 0.637 nan 8.310 nan 0.000 0.467 120 V N 2.624 122.533 119.914 -0.008 0.000 2.331 120 V HA -0.065 4.048 4.120 -0.012 0.000 0.242 120 V C 3.035 179.103 176.094 -0.044 0.000 1.034 120 V CA 1.655 63.929 62.300 -0.043 0.000 1.027 120 V CB -0.976 30.815 31.823 -0.053 0.000 0.667 120 V HN 0.749 nan 8.190 nan 0.000 0.457 121 S N 1.424 117.111 115.700 -0.020 0.000 2.423 121 S HA -0.078 4.385 4.470 -0.012 0.000 0.231 121 S C 1.970 176.565 174.600 -0.008 0.000 1.014 121 S CA 1.190 59.384 58.200 -0.010 0.000 0.965 121 S CB -0.469 62.740 63.200 0.015 0.000 0.785 121 S HN 0.539 nan 8.310 nan 0.000 0.495 122 A N 0.978 123.795 122.820 -0.005 0.000 2.121 122 A HA 0.188 4.501 4.320 -0.012 0.000 0.218 122 A C 1.935 179.508 177.584 -0.019 0.000 1.154 122 A CA 0.992 53.026 52.037 -0.005 0.000 0.679 122 A CB -0.363 18.639 19.000 0.003 0.000 0.795 122 A HN 0.544 nan 8.150 nan 0.000 0.458 123 I N -1.782 118.768 120.570 -0.034 0.000 3.194 123 I HA 0.216 4.379 4.170 -0.012 0.000 0.271 123 I C 0.451 176.534 176.117 -0.057 0.000 1.150 123 I CA -0.071 61.200 61.300 -0.047 0.000 1.440 123 I CB -1.068 36.895 38.000 -0.063 0.000 1.276 123 I HN 0.273 nan 8.210 nan 0.000 0.457 124 L N 2.753 123.927 121.223 -0.082 0.000 2.281 124 L HA 0.273 4.606 4.340 -0.012 0.000 0.285 124 L C 0.341 177.171 176.870 -0.068 0.000 1.074 124 L CA -0.004 54.762 54.840 -0.123 0.000 0.817 124 L CB 0.141 42.061 42.059 -0.231 0.000 1.168 124 L HN 0.018 nan 8.230 nan 0.000 0.434 125 K N 4.803 125.191 120.400 -0.020 0.000 2.339 125 K HA 0.309 4.622 4.320 -0.012 0.000 0.286 125 K C -0.954 175.690 176.600 0.073 0.000 1.050 125 K CA -0.120 56.188 56.287 0.034 0.000 0.956 125 K CB 0.499 33.037 32.500 0.063 0.000 0.990 125 K HN 0.722 nan 8.250 nan 0.000 0.475 126 C N 2.284 121.626 119.300 0.070 0.000 2.782 126 C HA 0.226 4.679 4.460 -0.012 0.000 0.328 126 C C 1.514 176.561 174.990 0.095 0.000 1.145 126 C CA -0.544 58.543 59.018 0.115 0.000 1.358 126 C CB 1.486 29.268 27.740 0.071 0.000 1.841 126 C HN 0.937 nan 8.230 nan 0.000 0.477 127 S N 1.718 117.482 115.700 0.107 0.000 2.453 127 S HA 0.004 4.467 4.470 -0.012 0.000 0.231 127 S C 0.805 175.445 174.600 0.066 0.000 1.005 127 S CA 1.023 59.269 58.200 0.076 0.000 0.949 127 S CB -0.148 63.094 63.200 0.070 0.000 0.774 127 S HN 1.028 nan 8.310 nan 0.000 0.510 128 S N 0.633 116.379 115.700 0.076 0.000 2.648 128 S HA 0.545 5.008 4.470 -0.012 0.000 0.305 128 S C -0.698 173.945 174.600 0.072 0.000 1.094 128 S CA -1.003 57.238 58.200 0.068 0.000 0.983 128 S CB 1.643 64.886 63.200 0.072 0.000 1.101 128 S HN 0.172 nan 8.310 nan 0.000 0.514 129 K N 1.319 121.760 120.400 0.068 0.000 2.412 129 K HA 0.247 4.560 4.320 -0.012 0.000 0.281 129 K C -0.611 176.049 176.600 0.101 0.000 1.027 129 K CA -0.475 55.858 56.287 0.077 0.000 0.989 129 K CB 0.253 32.796 32.500 0.072 0.000 0.935 129 K HN 0.544 nan 8.250 nan 0.000 0.475 130 V N 4.714 124.691 119.914 0.106 0.000 2.617 130 V HA -0.038 4.075 4.120 -0.012 0.000 0.304 130 V C 0.694 176.915 176.094 0.210 0.000 1.040 130 V CA 0.225 62.606 62.300 0.135 0.000 1.149 130 V CB 0.508 32.387 31.823 0.093 0.000 0.914 130 V HN 1.002 nan 8.190 nan 0.000 0.487 131 T N 3.120 117.816 114.554 0.237 0.000 2.952 131 T HA 0.853 5.196 4.350 -0.012 0.000 0.286 131 T C -0.830 174.038 174.700 0.279 0.000 1.024 131 T CA -0.659 61.595 62.100 0.257 0.000 1.029 131 T CB 1.975 71.014 68.868 0.286 0.000 1.094 131 T HN 0.785 nan 8.240 nan 0.000 0.515 132 Y N -1.835 118.499 120.300 0.055 0.000 2.641 132 Y HA 0.727 5.270 4.550 -0.011 0.000 0.333 132 Y C -1.054 174.876 175.900 0.050 0.000 1.174 132 Y CA -1.281 56.755 58.100 -0.106 0.000 1.057 132 Y CB 1.000 39.536 38.460 0.128 0.000 1.322 132 Y HN 1.043 nan 8.280 nan 0.000 0.457 133 E N 1.905 122.218 120.200 0.189 0.000 2.416 133 E HA 0.752 5.095 4.350 -0.012 0.000 0.273 133 E C -1.838 174.941 176.600 0.299 0.000 0.935 133 E CA -1.165 55.362 56.400 0.211 0.000 0.784 133 E CB 3.134 32.969 29.700 0.225 0.000 1.301 133 E HN 0.666 nan 8.360 nan 0.000 0.454 134 I N 1.585 122.278 120.570 0.205 0.000 2.378 134 I HA 0.314 4.477 4.170 -0.012 0.000 0.291 134 I C -0.842 175.296 176.117 0.036 0.000 0.992 134 I CA -1.093 60.303 61.300 0.161 0.000 1.154 134 I CB 1.849 39.889 38.000 0.066 0.000 1.315 134 I HN 0.310 nan 8.210 nan 0.000 0.448 135 V N 6.756 126.679 119.914 0.016 0.000 2.513 135 V HA 0.391 4.504 4.120 -0.012 0.000 0.299 135 V C -0.852 175.185 176.094 -0.094 0.000 1.035 135 V CA -0.721 61.583 62.300 0.007 0.000 0.889 135 V CB 1.480 33.346 31.823 0.072 0.000 0.988 135 V HN 0.393 nan 8.190 nan 0.000 0.440 136 Y N 2.021 122.470 120.300 0.247 0.000 2.387 136 Y HA 0.610 5.153 4.550 -0.011 0.000 0.336 136 Y C 0.413 176.424 175.900 0.185 0.000 1.067 136 Y CA -0.665 57.592 58.100 0.262 0.000 1.114 136 Y CB 1.475 40.063 38.460 0.214 0.000 1.208 136 Y HN 0.592 nan 8.280 nan 0.000 0.458 137 E N 0.637 121.034 120.200 0.328 0.000 2.244 137 E HA 0.538 4.881 4.350 -0.012 0.000 0.266 137 E C -0.359 176.362 176.600 0.201 0.000 0.914 137 E CA -0.757 55.769 56.400 0.210 0.000 0.794 137 E CB 1.385 31.173 29.700 0.147 0.000 1.210 137 E HN 0.815 nan 8.360 nan 0.000 0.414 138 N N 0.000 118.785 118.700 0.142 0.000 1.763 138 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 138 N CA 0.000 53.120 53.050 0.116 0.000 0.885 138 N CB 0.000 38.540 38.487 0.088 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667