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 3izr_1_g DATA FIRST_RESID 1 DATA SEQUENCE MSEKKRGAGT RKDEVVTREY TINLHKRLHG CTFKKKAPNA IKEIRKFAQK DATA SEQUENCE AMGTTDIRID VKLNKAIWTN GIRSVPRRVR VRISRKRNDE EDAKEELYSL DATA SEQUENCE VTVAEIPAEG LKGLGTKVVE 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 S N 1.905 117.617 115.700 0.021 0.000 3.843 2 S HA -0.176 4.295 4.470 0.000 0.000 0.153 2 S C 0.485 175.103 174.600 0.029 0.000 0.375 2 S CA 1.582 59.795 58.200 0.023 0.000 1.383 2 S CB -0.802 62.410 63.200 0.019 0.000 1.467 2 S HN 0.800 nan 8.310 nan 0.000 0.283 3 E N 2.029 122.245 120.200 0.027 0.000 2.359 3 E HA 0.070 4.420 4.350 0.000 0.000 0.187 3 E C 0.156 176.767 176.600 0.019 0.000 1.081 3 E CA -0.357 56.058 56.400 0.025 0.000 0.929 3 E CB 0.054 29.767 29.700 0.022 0.000 1.086 3 E HN 0.730 nan 8.360 nan 0.000 0.462 4 K N 1.248 121.658 120.400 0.018 0.000 2.513 4 K HA -0.180 4.140 4.320 0.000 0.000 0.275 4 K C 0.838 177.446 176.600 0.014 0.000 1.025 4 K CA 0.517 56.813 56.287 0.014 0.000 1.125 4 K CB 0.651 33.159 32.500 0.012 0.000 0.843 4 K HN 0.120 nan 8.250 nan 0.000 0.486 5 K N 2.494 122.900 120.400 0.011 0.000 2.079 5 K HA 0.001 4.322 4.320 0.000 0.000 0.214 5 K C 0.128 176.734 176.600 0.009 0.000 1.024 5 K CA 0.530 56.822 56.287 0.010 0.000 0.948 5 K CB 0.296 32.801 32.500 0.008 0.000 0.830 5 K HN 0.408 nan 8.250 nan 0.000 0.452 6 R N 0.034 120.539 120.500 0.008 0.000 2.522 6 R HA 0.291 4.631 4.340 0.000 0.000 0.273 6 R C -0.841 175.462 176.300 0.005 0.000 1.133 6 R CA -0.071 56.033 56.100 0.007 0.000 0.969 6 R CB 1.368 31.672 30.300 0.007 0.000 1.235 6 R HN 0.486 nan 8.270 nan 0.000 0.433 7 G N 1.612 110.414 108.800 0.005 0.000 2.750 7 G HA2 0.456 4.416 3.960 0.000 0.000 0.250 7 G HA3 0.456 4.416 3.960 0.000 0.000 0.250 7 G C -0.551 174.352 174.900 0.005 0.000 1.230 7 G CA 0.275 45.378 45.100 0.005 0.000 0.883 7 G HN 0.860 nan 8.290 nan 0.000 0.573 8 A N -1.800 121.023 122.820 0.005 0.000 2.733 8 A HA 1.000 5.321 4.320 0.000 0.000 0.299 8 A C 0.529 178.115 177.584 0.004 0.000 1.252 8 A CA 0.517 52.557 52.037 0.005 0.000 0.677 8 A CB 0.538 19.542 19.000 0.006 0.000 1.361 8 A HN 2.734 nan 8.150 nan 0.000 0.528 9 G N -1.329 107.473 108.800 0.004 0.000 2.881 9 G HA2 0.253 4.213 3.960 0.000 0.000 0.681 9 G HA3 0.253 4.213 3.960 0.000 0.000 0.681 9 G C 0.260 175.163 174.900 0.005 0.000 1.567 9 G CA 0.452 45.554 45.100 0.005 0.000 1.013 9 G HN 2.024 nan 8.290 nan 0.000 0.580 10 T N -0.611 113.946 114.554 0.004 0.000 2.734 10 T HA 0.465 4.815 4.350 0.000 0.000 0.314 10 T C 0.711 175.414 174.700 0.005 0.000 1.057 10 T CA 1.805 63.907 62.100 0.004 0.000 1.047 10 T CB 0.121 68.991 68.868 0.003 0.000 0.991 10 T HN 2.441 nan 8.240 nan 0.000 0.540 11 R N 1.180 121.682 120.500 0.004 0.000 1.101 11 R HA -0.074 4.266 4.340 0.000 0.000 0.427 11 R C -1.759 174.544 176.300 0.005 0.000 1.296 11 R CA 0.280 56.383 56.100 0.005 0.000 0.734 11 R CB -1.223 29.081 30.300 0.007 0.000 2.661 11 R HN 0.548 nan 8.270 nan 0.000 0.514 12 K N 3.389 123.792 120.400 0.004 0.000 2.403 12 K HA 0.460 4.781 4.320 0.000 0.000 0.235 12 K C -1.098 175.505 176.600 0.005 0.000 1.142 12 K CA -0.356 55.934 56.287 0.004 0.000 1.114 12 K CB 0.305 32.807 32.500 0.003 0.000 1.777 12 K HN 0.532 nan 8.250 nan 0.000 0.424 13 D N 0.474 120.878 120.400 0.007 0.000 2.583 13 D HA 0.373 5.013 4.640 0.000 0.000 0.248 13 D C -0.585 175.721 176.300 0.009 0.000 1.209 13 D CA -0.357 53.648 54.000 0.008 0.000 0.848 13 D CB 1.744 42.549 40.800 0.008 0.000 1.431 13 D HN 0.244 nan 8.370 nan 0.000 0.436 14 E N -0.899 119.307 120.200 0.010 0.000 2.549 14 E HA 0.455 4.805 4.350 0.000 0.000 0.200 14 E C -0.655 175.952 176.600 0.012 0.000 0.732 14 E CA -0.664 55.742 56.400 0.011 0.000 0.987 14 E CB 0.816 30.522 29.700 0.009 0.000 1.810 14 E HN 0.070 nan 8.360 nan 0.000 0.377 15 V N 0.899 120.821 119.914 0.013 0.000 2.975 15 V HA 0.072 4.192 4.120 0.000 0.000 0.300 15 V C -0.187 175.915 176.094 0.013 0.000 1.186 15 V CA 0.824 63.133 62.300 0.015 0.000 1.311 15 V CB 0.112 31.944 31.823 0.014 0.000 0.917 15 V HN 0.414 nan 8.190 nan 0.000 0.512 16 V N 3.113 123.036 119.914 0.015 0.000 3.168 16 V HA 0.647 4.767 4.120 0.000 0.000 0.305 16 V C -0.252 175.852 176.094 0.016 0.000 1.631 16 V CA -0.066 62.241 62.300 0.012 0.000 1.005 16 V CB 1.833 33.660 31.823 0.007 0.000 1.059 16 V HN 1.023 nan 8.190 nan 0.000 0.481 17 T N -0.117 114.444 114.554 0.012 0.000 2.716 17 T HA 0.794 5.144 4.350 0.000 0.000 0.286 17 T C -1.369 173.334 174.700 0.004 0.000 1.052 17 T CA -0.618 61.493 62.100 0.019 0.000 1.024 17 T CB 2.485 71.366 68.868 0.022 0.000 1.349 17 T HN 0.828 nan 8.240 nan 0.000 0.525 18 R N 0.659 121.164 120.500 0.008 0.000 2.740 18 R HA 0.406 4.747 4.340 0.000 0.000 0.273 18 R C -1.409 174.863 176.300 -0.046 0.000 0.998 18 R CA -0.483 55.581 56.100 -0.060 0.000 0.900 18 R CB 2.181 32.429 30.300 -0.086 0.000 1.223 18 R HN 0.906 nan 8.270 nan 0.000 0.466 19 E N 2.453 122.588 120.200 -0.108 0.000 2.156 19 E HA 0.307 4.657 4.350 0.000 0.000 0.279 19 E C -1.152 175.383 176.600 -0.109 0.000 0.965 19 E CA -0.404 55.966 56.400 -0.049 0.000 0.789 19 E CB 1.502 31.187 29.700 -0.025 0.000 1.098 19 E HN 0.326 nan 8.360 nan 0.000 0.397 20 Y N 0.467 120.767 120.300 0.000 0.000 2.536 20 Y HA 0.270 4.820 4.550 0.000 0.000 0.347 20 Y C 0.046 175.927 175.900 -0.032 0.000 1.000 20 Y CA -0.680 57.411 58.100 -0.015 0.000 1.051 20 Y CB 2.431 40.884 38.460 -0.012 0.000 1.259 20 Y HN 0.283 nan 8.280 nan 0.000 0.468 21 T N 4.790 119.452 114.554 0.180 0.000 2.771 21 T HA 0.479 4.829 4.350 0.000 0.000 0.281 21 T C -0.548 174.109 174.700 -0.072 0.000 0.982 21 T CA -0.477 61.647 62.100 0.040 0.000 0.978 21 T CB 0.263 69.144 68.868 0.023 0.000 0.930 21 T HN 0.209 nan 8.240 nan 0.000 0.447 22 I N 5.035 125.530 120.570 -0.125 0.000 2.321 22 I HA 0.237 4.408 4.170 0.000 0.000 0.291 22 I C 0.391 176.343 176.117 -0.275 0.000 0.998 22 I CA -1.051 60.063 61.300 -0.310 0.000 1.227 22 I CB 0.911 38.776 38.000 -0.225 0.000 1.368 22 I HN 0.668 nan 8.210 nan 0.000 0.466 23 N N 7.746 126.191 118.700 -0.423 0.000 2.408 23 N HA 0.147 4.887 4.740 0.000 0.000 0.257 23 N C 0.367 175.759 175.510 -0.198 0.000 1.064 23 N CA -0.372 52.530 53.050 -0.246 0.000 0.952 23 N CB 1.831 40.058 38.487 -0.434 0.000 1.093 23 N HN 0.544 nan 8.380 nan 0.000 0.490 24 L N 1.757 122.978 121.223 -0.004 0.000 2.313 24 L HA -0.072 4.268 4.340 0.000 0.000 0.214 24 L C 2.030 178.916 176.870 0.027 0.000 1.119 24 L CA 0.590 55.430 54.840 0.001 0.000 0.809 24 L CB -0.587 41.470 42.059 -0.004 0.000 0.933 24 L HN 0.681 nan 8.230 nan 0.000 0.449 25 H N -0.932 118.071 119.070 -0.112 0.000 2.319 25 H HA -0.101 4.455 4.556 0.000 0.000 0.299 25 H C 1.945 177.060 175.328 -0.355 0.000 1.092 25 H CA 0.692 56.666 56.048 -0.123 0.000 1.302 25 H CB -0.207 29.550 29.762 -0.008 0.000 1.373 25 H HN 0.092 nan 8.280 nan 0.000 0.497 26 K N 0.643 120.892 120.400 -0.251 0.000 1.985 26 K HA -0.061 4.259 4.320 0.000 0.000 0.210 26 K C 2.383 178.632 176.600 -0.584 0.000 1.047 26 K CA 0.926 56.922 56.287 -0.486 0.000 0.932 26 K CB -0.167 32.226 32.500 -0.178 0.000 0.716 26 K HN 0.274 nan 8.250 nan 0.000 0.439 27 R N 0.861 121.205 120.500 -0.259 0.000 2.092 27 R HA -0.055 4.285 4.340 0.000 0.000 0.231 27 R C 2.345 178.530 176.300 -0.191 0.000 1.119 27 R CA 0.503 56.501 56.100 -0.169 0.000 0.970 27 R CB -0.771 29.493 30.300 -0.059 0.000 0.864 27 R HN 0.134 nan 8.270 nan 0.000 0.440 28 L N 1.128 122.235 121.223 -0.192 0.000 2.017 28 L HA -0.211 4.129 4.340 0.000 0.000 0.208 28 L C 2.360 179.140 176.870 -0.151 0.000 1.073 28 L CA 2.240 56.992 54.840 -0.146 0.000 0.745 28 L CB -0.778 41.214 42.059 -0.111 0.000 0.894 28 L HN 0.332 nan 8.230 nan 0.000 0.432 29 H N -2.165 116.852 119.070 -0.089 0.000 2.421 29 H HA 0.067 4.623 4.556 0.000 0.000 0.298 29 H C 1.975 177.245 175.328 -0.097 0.000 1.087 29 H CA 1.105 57.077 56.048 -0.126 0.000 1.330 29 H CB -1.352 28.348 29.762 -0.103 0.000 1.388 29 H HN 0.269 nan 8.280 nan 0.000 0.526 30 G N 0.434 109.221 108.800 -0.021 0.000 2.422 30 G HA2 -0.245 3.716 3.960 0.000 0.000 0.218 30 G HA3 -0.245 3.716 3.960 0.000 0.000 0.218 30 G C 0.880 175.768 174.900 -0.022 0.000 1.146 30 G CA 0.747 45.853 45.100 0.009 0.000 0.769 30 G HN 0.582 nan 8.290 nan 0.000 0.547 31 C N 0.642 119.909 119.300 -0.055 0.000 2.563 31 C HA 0.589 5.049 4.460 0.000 0.000 0.358 31 C C 1.682 176.638 174.990 -0.056 0.000 1.336 31 C CA -0.011 58.978 59.018 -0.049 0.000 2.454 31 C CB 0.639 28.344 27.740 -0.058 0.000 2.448 31 C HN 0.536 nan 8.230 nan 0.000 0.670 32 T N 0.593 115.131 114.554 -0.027 0.000 2.903 32 T HA 0.052 4.402 4.350 0.000 0.000 0.314 32 T C 0.808 175.516 174.700 0.013 0.000 1.078 32 T CA 0.316 62.419 62.100 0.005 0.000 1.114 32 T CB 0.142 69.031 68.868 0.034 0.000 0.987 32 T HN 0.650 nan 8.240 nan 0.000 0.548 33 F N 1.553 121.501 119.950 -0.004 0.000 2.146 33 F HA 0.045 4.572 4.527 0.000 0.000 0.298 33 F C 2.719 178.504 175.800 -0.024 0.000 1.096 33 F CA 1.376 59.368 58.000 -0.012 0.000 1.275 33 F CB -0.016 38.980 39.000 -0.007 0.000 1.008 33 F HN 0.658 nan 8.300 nan 0.000 0.480 34 K N 0.553 121.080 120.400 0.210 0.000 2.057 34 K HA -0.212 4.108 4.320 0.000 0.000 0.206 34 K C 1.834 178.467 176.600 0.055 0.000 1.050 34 K CA 1.301 57.652 56.287 0.107 0.000 0.935 34 K CB -0.103 32.437 32.500 0.066 0.000 0.715 34 K HN 0.065 nan 8.250 nan 0.000 0.439 35 K N 0.641 121.063 120.400 0.036 0.000 2.505 35 K HA -0.011 4.309 4.320 0.000 0.000 0.192 35 K C 1.300 177.872 176.600 -0.047 0.000 1.025 35 K CA 0.174 56.461 56.287 -0.001 0.000 1.086 35 K CB 0.280 32.787 32.500 0.012 0.000 0.840 35 K HN 0.056 nan 8.250 nan 0.000 0.514 36 K N 0.253 120.619 120.400 -0.057 0.000 2.020 36 K HA -0.186 4.135 4.320 0.000 0.000 0.212 36 K C 1.974 178.464 176.600 -0.185 0.000 1.050 36 K CA 1.629 57.852 56.287 -0.106 0.000 0.929 36 K CB -0.145 32.298 32.500 -0.095 0.000 0.714 36 K HN 0.196 nan 8.250 nan 0.000 0.443 37 A N 1.576 124.210 122.820 -0.311 0.000 1.917 37 A HA -0.123 4.197 4.320 0.000 0.000 0.219 37 A C -0.586 176.663 177.584 -0.558 0.000 1.182 37 A CA 1.488 53.175 52.037 -0.584 0.000 0.633 37 A CB -1.487 16.912 19.000 -1.001 0.000 0.819 37 A HN 0.252 nan 8.150 nan 0.000 0.448 38 P HA -0.184 nan 4.420 nan 0.000 0.220 38 P C 1.296 178.578 177.300 -0.030 0.000 1.148 38 P CA 1.315 64.391 63.100 -0.041 0.000 0.803 38 P CB -0.360 31.391 31.700 0.084 0.000 0.782 39 N N 0.516 119.174 118.700 -0.071 0.000 2.188 39 N HA -0.142 4.598 4.740 0.000 0.000 0.184 39 N C 1.705 177.197 175.510 -0.030 0.000 1.018 39 N CA 1.419 54.443 53.050 -0.042 0.000 0.858 39 N CB -0.261 38.191 38.487 -0.059 0.000 0.989 39 N HN -0.032 nan 8.380 nan 0.000 0.426 40 A N 1.630 124.413 122.820 -0.062 0.000 1.877 40 A HA -0.100 4.220 4.320 0.000 0.000 0.216 40 A C 2.370 179.965 177.584 0.019 0.000 1.186 40 A CA 0.894 52.910 52.037 -0.034 0.000 0.620 40 A CB -0.790 18.165 19.000 -0.076 0.000 0.822 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 I N -0.511 120.081 120.570 0.036 0.000 2.264 41 I HA -0.302 3.868 4.170 0.000 0.000 0.248 41 I C 2.331 178.498 176.117 0.083 0.000 1.111 41 I CA 1.683 63.042 61.300 0.099 0.000 1.382 41 I CB -0.082 38.032 38.000 0.190 0.000 1.060 41 I HN 0.324 nan 8.210 nan 0.000 0.418 42 K N 0.269 120.705 120.400 0.060 0.000 2.057 42 K HA -0.192 4.128 4.320 0.000 0.000 0.207 42 K C 1.890 178.517 176.600 0.045 0.000 1.049 42 K CA 1.554 57.866 56.287 0.042 0.000 0.931 42 K CB -0.180 32.331 32.500 0.019 0.000 0.714 42 K HN 0.427 nan 8.250 nan 0.000 0.440 43 E N 0.943 121.183 120.200 0.067 0.000 2.058 43 E HA -0.197 4.153 4.350 0.000 0.000 0.194 43 E C 2.095 178.845 176.600 0.249 0.000 0.997 43 E CA 1.230 57.715 56.400 0.143 0.000 0.801 43 E CB -0.263 29.546 29.700 0.182 0.000 0.746 43 E HN 0.305 nan 8.360 nan 0.000 0.450 44 I N 0.777 121.451 120.570 0.173 0.000 2.163 44 I HA -0.277 3.893 4.170 0.000 0.000 0.243 44 I C 2.728 178.926 176.117 0.134 0.000 1.085 44 I CA 1.174 62.570 61.300 0.161 0.000 1.347 44 I CB -0.280 37.778 38.000 0.097 0.000 1.044 44 I HN 0.001 nan 8.210 nan 0.000 0.408 45 R N 1.565 122.116 120.500 0.085 0.000 2.096 45 R HA -0.195 4.145 4.340 0.000 0.000 0.235 45 R C 2.237 178.547 176.300 0.017 0.000 1.127 45 R CA 1.642 57.772 56.100 0.050 0.000 0.968 45 R CB -0.246 30.078 30.300 0.040 0.000 0.861 45 R HN 0.217 nan 8.270 nan 0.000 0.440 46 K N -1.055 119.333 120.400 -0.020 0.000 2.057 46 K HA -0.103 4.218 4.320 0.000 0.000 0.206 46 K C 1.686 178.185 176.600 -0.169 0.000 1.050 46 K CA 1.477 57.690 56.287 -0.124 0.000 0.935 46 K CB -0.151 32.214 32.500 -0.226 0.000 0.715 46 K HN 0.121 nan 8.250 nan 0.000 0.439 47 F N 0.812 120.726 119.950 -0.060 0.000 2.146 47 F HA -0.115 4.412 4.527 0.000 0.000 0.298 47 F C 2.415 178.154 175.800 -0.101 0.000 1.096 47 F CA 1.340 59.285 58.000 -0.092 0.000 1.275 47 F CB -0.495 38.440 39.000 -0.108 0.000 1.008 47 F HN 0.119 nan 8.300 nan 0.000 0.480 48 A N -0.623 122.269 122.820 0.121 0.000 1.933 48 A HA -0.238 4.082 4.320 0.000 0.000 0.218 48 A C 2.235 179.831 177.584 0.020 0.000 1.175 48 A CA 1.613 53.683 52.037 0.055 0.000 0.628 48 A CB -0.780 18.258 19.000 0.062 0.000 0.814 48 A HN 0.376 nan 8.150 nan 0.000 0.444 49 Q N -0.155 119.646 119.800 0.002 0.000 2.096 49 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 49 Q C 2.046 178.028 176.000 -0.031 0.000 0.982 49 Q CA 1.776 57.569 55.803 -0.016 0.000 0.850 49 Q CB -0.253 28.464 28.738 -0.035 0.000 0.901 49 Q HN 0.488 nan 8.270 nan 0.000 0.422 50 K N 0.154 120.519 120.400 -0.059 0.000 2.002 50 K HA -0.058 4.262 4.320 0.000 0.000 0.209 50 K C 1.951 178.524 176.600 -0.045 0.000 1.048 50 K CA 1.311 57.557 56.287 -0.068 0.000 0.930 50 K CB -0.498 31.931 32.500 -0.119 0.000 0.714 50 K HN 0.224 nan 8.250 nan 0.000 0.438 51 A N 1.078 123.865 122.820 -0.055 0.000 1.877 51 A HA -0.158 4.162 4.320 0.000 0.000 0.216 51 A C 2.178 179.761 177.584 -0.002 0.000 1.186 51 A CA 1.776 53.759 52.037 -0.090 0.000 0.620 51 A CB -0.332 18.488 19.000 -0.299 0.000 0.822 51 A HN 0.228 nan 8.150 nan 0.000 0.443 52 M N -2.002 117.607 119.600 0.016 0.000 2.200 52 M HA 0.102 4.582 4.480 0.000 0.000 0.265 52 M C 1.718 178.035 176.300 0.028 0.000 1.066 52 M CA 1.325 56.651 55.300 0.043 0.000 1.127 52 M CB -1.497 31.128 32.600 0.042 0.000 1.379 52 M HN 0.926 nan 8.290 nan 0.000 0.420 53 G N 1.630 110.436 108.800 0.010 0.000 2.132 53 G HA2 -0.187 3.773 3.960 0.000 0.000 0.228 53 G HA3 -0.187 3.773 3.960 0.000 0.000 0.228 53 G C 0.203 175.106 174.900 0.005 0.000 1.000 53 G CA 0.500 45.603 45.100 0.005 0.000 0.693 53 G HN 0.636 nan 8.290 nan 0.000 0.515 54 T N -3.840 110.717 114.554 0.005 0.000 2.893 54 T HA 0.676 5.026 4.350 0.000 0.000 0.291 54 T C 0.742 175.442 174.700 -0.001 0.000 1.028 54 T CA 0.573 62.676 62.100 0.005 0.000 0.995 54 T CB 2.264 71.139 68.868 0.012 0.000 1.051 54 T HN 0.349 nan 8.240 nan 0.000 0.470 55 T N 0.274 114.827 114.554 -0.002 0.000 2.896 55 T HA 0.004 4.354 4.350 0.000 0.000 0.263 55 T C 0.483 175.182 174.700 -0.000 0.000 1.050 55 T CA 0.868 62.965 62.100 -0.006 0.000 1.140 55 T CB -0.540 68.324 68.868 -0.007 0.000 0.877 55 T HN 0.709 nan 8.240 nan 0.000 0.457 56 D N 1.629 122.032 120.400 0.004 0.000 2.365 56 D HA 0.258 4.898 4.640 0.000 0.000 0.237 56 D C -0.492 175.816 176.300 0.013 0.000 1.190 56 D CA -0.453 53.551 54.000 0.008 0.000 0.867 56 D CB 0.059 40.863 40.800 0.008 0.000 1.050 56 D HN 0.520 nan 8.370 nan 0.000 0.491 57 I N 1.733 122.311 120.570 0.015 0.000 2.465 57 I HA 0.503 4.673 4.170 0.000 0.000 0.291 57 I C -0.967 175.164 176.117 0.024 0.000 1.014 57 I CA -0.796 60.517 61.300 0.022 0.000 1.093 57 I CB 1.307 39.322 38.000 0.024 0.000 1.267 57 I HN 0.047 nan 8.210 nan 0.000 0.431 58 R N 7.198 127.714 120.500 0.027 0.000 2.460 58 R HA 0.635 4.975 4.340 0.000 0.000 0.303 58 R C -0.866 175.455 176.300 0.036 0.000 0.968 58 R CA -0.855 55.261 56.100 0.028 0.000 0.889 58 R CB 2.269 32.583 30.300 0.023 0.000 1.123 58 R HN 0.789 nan 8.270 nan 0.000 0.455 59 I N 1.163 121.756 120.570 0.039 0.000 2.406 59 I HA 0.298 4.468 4.170 0.000 0.000 0.290 59 I C -0.645 175.495 176.117 0.039 0.000 0.999 59 I CA -0.717 60.611 61.300 0.047 0.000 1.124 59 I CB 1.610 39.645 38.000 0.059 0.000 1.289 59 I HN 0.473 nan 8.210 nan 0.000 0.441 60 D N 4.707 125.131 120.400 0.040 0.000 2.362 60 D HA 0.100 4.740 4.640 0.000 0.000 0.242 60 D C 1.075 177.396 176.300 0.036 0.000 1.132 60 D CA -0.255 53.765 54.000 0.034 0.000 0.907 60 D CB 1.940 42.762 40.800 0.037 0.000 1.195 60 D HN 0.409 nan 8.370 nan 0.000 0.429 61 V N 3.477 123.405 119.914 0.023 0.000 2.626 61 V HA -0.177 3.943 4.120 0.000 0.000 0.252 61 V C 2.363 178.474 176.094 0.029 0.000 1.067 61 V CA 1.654 63.962 62.300 0.014 0.000 1.081 61 V CB -0.662 31.159 31.823 -0.004 0.000 0.686 61 V HN 0.621 nan 8.190 nan 0.000 0.468 62 K N 0.457 120.879 120.400 0.037 0.000 2.057 62 K HA -0.135 4.186 4.320 0.000 0.000 0.207 62 K C 2.083 178.723 176.600 0.067 0.000 1.049 62 K CA 1.453 57.769 56.287 0.048 0.000 0.931 62 K CB -0.207 32.321 32.500 0.046 0.000 0.714 62 K HN 0.430 nan 8.250 nan 0.000 0.440 63 L N 0.861 122.127 121.223 0.071 0.000 2.083 63 L HA -0.193 4.147 4.340 0.000 0.000 0.209 63 L C 2.378 179.328 176.870 0.132 0.000 1.083 63 L CA 1.220 56.114 54.840 0.090 0.000 0.752 63 L CB -0.681 41.429 42.059 0.084 0.000 0.899 63 L HN 0.332 nan 8.230 nan 0.000 0.433 64 N N 0.773 119.553 118.700 0.133 0.000 2.084 64 N HA -0.240 4.500 4.740 0.000 0.000 0.190 64 N C 1.774 177.436 175.510 0.254 0.000 1.030 64 N CA 1.522 54.689 53.050 0.195 0.000 0.849 64 N CB -0.015 38.494 38.487 0.038 0.000 1.012 64 N HN 0.036 nan 8.380 nan 0.000 0.423 65 K N 0.338 120.818 120.400 0.135 0.000 2.057 65 K HA 0.101 4.421 4.320 0.000 0.000 0.207 65 K C 1.761 178.466 176.600 0.176 0.000 1.049 65 K CA 1.382 57.748 56.287 0.133 0.000 0.931 65 K CB -0.756 31.787 32.500 0.071 0.000 0.714 65 K HN 0.216 nan 8.250 nan 0.000 0.440 66 A N 0.628 123.534 122.820 0.143 0.000 1.877 66 A HA -0.099 4.222 4.320 0.000 0.000 0.216 66 A C 2.248 179.903 177.584 0.117 0.000 1.186 66 A CA 1.765 53.869 52.037 0.111 0.000 0.620 66 A CB -0.663 18.387 19.000 0.083 0.000 0.822 66 A HN 0.342 nan 8.150 nan 0.000 0.443 67 I N -2.570 118.089 120.570 0.149 0.000 2.252 67 I HA -0.266 3.905 4.170 0.000 0.000 0.245 67 I C 2.291 178.410 176.117 0.005 0.000 1.102 67 I CA 1.193 62.524 61.300 0.053 0.000 1.385 67 I CB -0.353 37.654 38.000 0.013 0.000 1.064 67 I HN 0.506 nan 8.210 nan 0.000 0.414 68 W N 0.365 121.679 121.300 0.024 0.000 2.519 68 W HA -0.089 4.571 4.660 0.000 0.000 0.266 68 W C 2.778 179.311 176.519 0.023 0.000 1.253 68 W CA 1.024 58.384 57.345 0.024 0.000 1.274 68 W CB -0.926 28.547 29.460 0.022 0.000 1.114 68 W HN 0.020 nan 8.180 nan 0.000 0.596 69 T N 0.506 115.182 114.554 0.204 0.000 2.699 69 T HA -0.259 4.091 4.350 0.000 0.000 0.268 69 T C 1.503 176.262 174.700 0.097 0.000 1.036 69 T CA 2.338 64.520 62.100 0.136 0.000 1.147 69 T CB -0.344 68.581 68.868 0.095 0.000 0.862 69 T HN 0.223 nan 8.240 nan 0.000 0.446 70 N N -0.156 118.583 118.700 0.065 0.000 2.244 70 N HA 0.258 4.998 4.740 0.000 0.000 0.183 70 N C 0.889 176.428 175.510 0.048 0.000 1.016 70 N CA 0.633 53.709 53.050 0.043 0.000 0.866 70 N CB 0.052 38.553 38.487 0.024 0.000 0.980 70 N HN 0.606 nan 8.380 nan 0.000 0.430 71 G N -0.386 108.448 108.800 0.058 0.000 2.346 71 G HA2 -0.120 3.840 3.960 0.000 0.000 0.294 71 G HA3 -0.120 3.840 3.960 0.000 0.000 0.294 71 G C 0.209 175.103 174.900 -0.011 0.000 1.294 71 G CA -0.497 44.646 45.100 0.070 0.000 0.962 71 G HN 0.083 nan 8.290 nan 0.000 0.508 72 I N 0.571 121.142 120.570 0.002 0.000 2.226 72 I HA -0.098 4.072 4.170 0.000 0.000 0.245 72 I C 2.892 178.961 176.117 -0.079 0.000 1.100 72 I CA 2.294 63.530 61.300 -0.106 0.000 1.374 72 I CB -0.076 37.907 38.000 -0.029 0.000 1.057 72 I HN 0.659 nan 8.210 nan 0.000 0.413 73 R N -0.272 120.236 120.500 0.014 0.000 2.240 73 R HA 0.041 4.381 4.340 0.000 0.000 0.203 73 R C 0.837 177.243 176.300 0.176 0.000 1.011 73 R CA 0.437 56.608 56.100 0.120 0.000 1.007 73 R CB -0.078 30.294 30.300 0.120 0.000 0.911 73 R HN 0.154 nan 8.270 nan 0.000 0.468 74 S N 0.722 116.466 115.700 0.074 0.000 2.449 74 S HA 0.522 4.993 4.470 0.000 0.000 0.310 74 S C -0.846 173.749 174.600 -0.009 0.000 1.096 74 S CA -0.702 57.544 58.200 0.076 0.000 1.095 74 S CB 1.561 64.802 63.200 0.068 0.000 1.007 74 S HN 0.113 nan 8.310 nan 0.000 0.474 75 V N 6.324 126.224 119.914 -0.024 0.000 2.864 75 V HA 0.562 4.682 4.120 0.000 0.000 0.314 75 V C -2.205 173.871 176.094 -0.031 0.000 1.073 75 V CA -1.936 60.329 62.300 -0.059 0.000 0.956 75 V CB 1.787 33.552 31.823 -0.097 0.000 1.023 75 V HN 0.709 nan 8.190 nan 0.000 0.435 76 P HA 0.362 nan 4.420 nan 0.000 0.272 76 P C 0.502 177.787 177.300 -0.025 0.000 1.230 76 P CA -0.337 62.752 63.100 -0.019 0.000 0.788 76 P CB 0.716 32.410 31.700 -0.009 0.000 0.949 77 R N 0.940 121.416 120.500 -0.039 0.000 2.080 77 R HA -0.048 4.292 4.340 0.000 0.000 0.236 77 R C 0.686 176.993 176.300 0.012 0.000 1.137 77 R CA 1.433 57.494 56.100 -0.064 0.000 0.943 77 R CB -0.147 30.084 30.300 -0.114 0.000 0.846 77 R HN 0.490 nan 8.270 nan 0.000 0.431 78 R N -1.213 119.290 120.500 0.004 0.000 2.781 78 R HA 0.527 4.867 4.340 0.000 0.000 0.269 78 R C -1.662 174.636 176.300 -0.003 0.000 1.025 78 R CA -0.819 55.288 56.100 0.012 0.000 0.914 78 R CB 2.657 32.972 30.300 0.025 0.000 1.236 78 R HN -0.167 nan 8.270 nan 0.000 0.465 79 V N 1.457 121.367 119.914 -0.008 0.000 2.733 79 V HA 0.408 4.528 4.120 0.000 0.000 0.306 79 V C -0.630 175.470 176.094 0.010 0.000 1.084 79 V CA -0.940 61.362 62.300 0.004 0.000 0.905 79 V CB 2.177 34.009 31.823 0.016 0.000 1.010 79 V HN 0.595 nan 8.190 nan 0.000 0.424 80 R N 2.380 122.891 120.500 0.018 0.000 2.389 80 R HA 0.631 4.972 4.340 0.000 0.000 0.295 80 R C -0.933 175.395 176.300 0.046 0.000 1.075 80 R CA -0.245 55.874 56.100 0.031 0.000 1.005 80 R CB 1.225 31.539 30.300 0.024 0.000 0.987 80 R HN 0.487 nan 8.270 nan 0.000 0.452 81 V N 3.408 123.361 119.914 0.064 0.000 2.680 81 V HA 0.401 4.521 4.120 0.000 0.000 0.309 81 V C -0.071 176.073 176.094 0.082 0.000 1.052 81 V CA -0.951 61.392 62.300 0.072 0.000 0.908 81 V CB 2.046 33.915 31.823 0.076 0.000 1.001 81 V HN 0.665 nan 8.190 nan 0.000 0.431 82 R N 3.427 123.968 120.500 0.069 0.000 2.255 82 R HA 0.682 5.023 4.340 0.000 0.000 0.326 82 R C -1.146 175.194 176.300 0.067 0.000 0.986 82 R CA -0.418 55.719 56.100 0.061 0.000 0.847 82 R CB 1.155 31.482 30.300 0.046 0.000 1.111 82 R HN 0.783 nan 8.270 nan 0.000 0.452 83 I N 2.744 123.361 120.570 0.079 0.000 2.447 83 I HA 0.315 4.485 4.170 0.000 0.000 0.287 83 I C -1.278 174.880 176.117 0.069 0.000 1.023 83 I CA -0.218 61.133 61.300 0.084 0.000 1.083 83 I CB 1.907 39.985 38.000 0.130 0.000 1.245 83 I HN 0.558 nan 8.210 nan 0.000 0.434 84 S N 6.704 122.435 115.700 0.051 0.000 2.607 84 S HA 0.715 5.185 4.470 0.000 0.000 0.303 84 S C -0.625 173.998 174.600 0.039 0.000 1.086 84 S CA -0.755 57.468 58.200 0.039 0.000 0.995 84 S CB 1.156 64.373 63.200 0.029 0.000 1.084 84 S HN 0.801 nan 8.310 nan 0.000 0.507 85 R N 2.293 122.813 120.500 0.033 0.000 2.837 85 R HA 0.499 4.839 4.340 0.000 0.000 0.245 85 R C -1.140 175.176 176.300 0.025 0.000 1.712 85 R CA -0.738 55.383 56.100 0.034 0.000 1.539 85 R CB 0.113 30.441 30.300 0.045 0.000 1.490 85 R HN 0.421 nan 8.270 nan 0.000 0.667 86 K N 1.646 122.058 120.400 0.021 0.000 2.443 86 K HA 0.701 5.021 4.320 0.000 0.000 0.251 86 K C -1.268 175.341 176.600 0.014 0.000 0.972 86 K CA -0.844 55.453 56.287 0.016 0.000 0.833 86 K CB 1.410 33.919 32.500 0.014 0.000 1.317 86 K HN 0.416 nan 8.250 nan 0.000 0.441 87 R N -0.188 120.319 120.500 0.012 0.000 5.433 87 R HA -0.130 4.210 4.340 0.000 0.000 0.201 87 R C 0.060 176.365 176.300 0.009 0.000 0.859 87 R CA 0.590 56.696 56.100 0.010 0.000 1.110 87 R CB -1.036 29.269 30.300 0.009 0.000 1.373 87 R HN 1.027 nan 8.270 nan 0.000 0.592 88 N N -0.329 118.375 118.700 0.007 0.000 2.244 88 N HA -0.145 4.595 4.740 0.000 0.000 0.183 88 N C 1.022 176.536 175.510 0.006 0.000 1.016 88 N CA 1.152 54.206 53.050 0.006 0.000 0.866 88 N CB -0.058 38.432 38.487 0.005 0.000 0.980 88 N HN 0.567 nan 8.380 nan 0.000 0.430 89 D N 0.892 121.296 120.400 0.007 0.000 2.144 89 D HA -0.212 4.428 4.640 0.000 0.000 0.199 89 D C -0.124 176.181 176.300 0.008 0.000 0.984 89 D CA 0.871 54.874 54.000 0.006 0.000 0.834 89 D CB -0.246 40.558 40.800 0.007 0.000 0.955 89 D HN 0.457 nan 8.370 nan 0.000 0.465 90 E N 0.384 120.590 120.200 0.010 0.000 2.346 90 E HA -0.196 4.154 4.350 0.000 0.000 0.200 90 E C -1.011 175.597 176.600 0.013 0.000 1.331 90 E CA 0.302 56.709 56.400 0.012 0.000 0.668 90 E CB -1.177 28.529 29.700 0.010 0.000 1.157 90 E HN 0.634 nan 8.360 nan 0.000 0.393 91 E N 1.188 121.397 120.200 0.015 0.000 2.277 91 E HA 0.539 4.889 4.350 0.000 0.000 0.266 91 E C -0.788 175.825 176.600 0.021 0.000 0.901 91 E CA -1.092 55.318 56.400 0.016 0.000 0.782 91 E CB 1.813 31.521 29.700 0.014 0.000 1.228 91 E HN 0.085 nan 8.360 nan 0.000 0.424 92 D N 1.365 121.779 120.400 0.024 0.000 2.168 92 D HA 0.480 5.120 4.640 0.000 0.000 0.246 92 D C -1.457 174.862 176.300 0.031 0.000 1.050 92 D CA -0.443 53.576 54.000 0.031 0.000 0.857 92 D CB 1.745 42.565 40.800 0.034 0.000 1.169 92 D HN 0.593 nan 8.370 nan 0.000 0.453 93 A N 3.511 126.352 122.820 0.035 0.000 2.343 93 A HA 0.680 5.000 4.320 0.000 0.000 0.316 93 A C -0.550 177.058 177.584 0.041 0.000 1.104 93 A CA -0.699 51.358 52.037 0.033 0.000 0.768 93 A CB 1.092 20.108 19.000 0.028 0.000 1.213 93 A HN 0.522 nan 8.150 nan 0.000 0.456 94 K N 1.045 121.471 120.400 0.043 0.000 2.443 94 K HA 0.667 4.987 4.320 0.000 0.000 0.251 94 K C -0.827 175.801 176.600 0.047 0.000 0.972 94 K CA -0.647 55.671 56.287 0.051 0.000 0.833 94 K CB 2.718 35.254 32.500 0.059 0.000 1.317 94 K HN 0.940 nan 8.250 nan 0.000 0.441 95 E N 0.112 120.342 120.200 0.051 0.000 2.449 95 E HA 0.289 4.639 4.350 0.000 0.000 0.278 95 E C -1.051 175.583 176.600 0.056 0.000 1.059 95 E CA -0.987 55.443 56.400 0.049 0.000 0.854 95 E CB 1.132 30.857 29.700 0.041 0.000 1.465 95 E HN 0.232 nan 8.360 nan 0.000 0.462 96 E N 0.368 120.602 120.200 0.057 0.000 2.369 96 E HA 0.375 4.726 4.350 0.000 0.000 0.255 96 E C -0.078 176.564 176.600 0.070 0.000 1.172 96 E CA -0.189 56.249 56.400 0.063 0.000 0.932 96 E CB 0.950 30.690 29.700 0.067 0.000 1.040 96 E HN 0.360 nan 8.360 nan 0.000 0.454 97 L N -0.085 121.185 121.223 0.079 0.000 2.305 97 L HA 0.533 4.874 4.340 0.000 0.000 0.261 97 L C -0.833 176.131 176.870 0.157 0.000 1.100 97 L CA -1.046 53.855 54.840 0.101 0.000 1.073 97 L CB 0.822 42.926 42.059 0.075 0.000 1.656 97 L HN 0.473 nan 8.230 nan 0.000 0.536 98 Y N -0.428 119.878 120.300 0.010 0.000 2.597 98 Y HA 0.617 5.167 4.550 0.000 0.000 0.340 98 Y C -0.754 175.150 175.900 0.005 0.000 1.097 98 Y CA -0.530 57.574 58.100 0.008 0.000 1.037 98 Y CB 2.204 40.668 38.460 0.007 0.000 1.305 98 Y HN 0.489 nan 8.280 nan 0.000 0.463 99 S N 3.548 118.961 115.700 -0.479 0.000 2.578 99 S HA 0.348 4.818 4.470 0.000 0.000 0.285 99 S C -0.873 173.482 174.600 -0.409 0.000 1.126 99 S CA -0.621 57.417 58.200 -0.270 0.000 0.878 99 S CB 0.759 63.882 63.200 -0.127 0.000 1.091 99 S HN 0.654 nan 8.310 nan 0.000 0.450 100 L N 3.593 124.690 121.223 -0.210 0.000 2.007 100 L HA 0.489 4.830 4.340 0.000 0.000 0.205 100 L C 1.088 177.885 176.870 -0.121 0.000 1.073 100 L CA 1.729 56.476 54.840 -0.155 0.000 0.744 100 L CB -0.396 41.632 42.059 -0.051 0.000 0.898 100 L HN 0.818 nan 8.230 nan 0.000 0.435 101 V N -1.644 118.221 119.914 -0.081 0.000 2.442 101 V HA 0.343 4.463 4.120 0.000 0.000 0.270 101 V C -0.742 175.331 176.094 -0.035 0.000 1.788 101 V CA 0.349 62.615 62.300 -0.056 0.000 0.770 101 V CB 0.541 32.335 31.823 -0.048 0.000 1.321 101 V HN 0.704 nan 8.190 nan 0.000 0.426 102 T N 2.660 117.200 114.554 -0.025 0.000 2.631 102 T HA 0.356 4.706 4.350 0.000 0.000 0.178 102 T C -0.753 173.940 174.700 -0.012 0.000 2.546 102 T CA 0.334 62.425 62.100 -0.016 0.000 0.979 102 T CB -0.211 68.649 68.868 -0.013 0.000 2.521 102 T HN 2.147 nan 8.240 nan 0.000 0.277 103 V N 0.251 120.159 119.914 -0.010 0.000 3.156 103 V HA 0.926 5.047 4.120 0.000 0.000 0.311 103 V C -1.104 174.984 176.094 -0.009 0.000 1.208 103 V CA -0.378 61.918 62.300 -0.007 0.000 1.063 103 V CB 1.680 33.500 31.823 -0.006 0.000 1.098 103 V HN 1.828 nan 8.190 nan 0.000 0.452 104 A N 1.824 124.639 122.820 -0.010 0.000 2.342 104 A HA 0.970 5.290 4.320 0.000 0.000 0.323 104 A C -0.433 177.136 177.584 -0.025 0.000 1.125 104 A CA -0.073 51.952 52.037 -0.020 0.000 0.785 104 A CB 1.440 20.431 19.000 -0.015 0.000 1.221 104 A HN 1.024 nan 8.150 nan 0.000 0.463 105 E N 1.594 121.771 120.200 -0.039 0.000 4.110 105 E HA 0.188 4.538 4.350 0.000 0.000 0.112 105 E C -0.963 175.609 176.600 -0.046 0.000 1.367 105 E CA -0.313 56.068 56.400 -0.032 0.000 0.785 105 E CB 0.061 29.749 29.700 -0.020 0.000 1.953 105 E HN 0.494 nan 8.360 nan 0.000 0.594 106 I N 3.478 124.025 120.570 -0.038 0.000 3.004 106 I HA 0.194 4.364 4.170 0.000 0.000 0.328 106 I C -1.641 174.450 176.117 -0.043 0.000 1.296 106 I CA -2.180 59.096 61.300 -0.041 0.000 1.005 106 I CB 0.806 38.789 38.000 -0.028 0.000 1.928 106 I HN 0.194 nan 8.210 nan 0.000 0.545 107 P HA -0.179 nan 4.420 nan 0.000 0.218 107 P C 1.474 178.744 177.300 -0.050 0.000 1.149 107 P CA 1.254 64.322 63.100 -0.055 0.000 0.817 107 P CB 0.199 31.851 31.700 -0.080 0.000 0.785 108 A N 0.638 123.420 122.820 -0.062 0.000 1.978 108 A HA -0.209 4.112 4.320 0.000 0.000 0.220 108 A C 2.264 179.831 177.584 -0.028 0.000 1.170 108 A CA 1.513 53.522 52.037 -0.047 0.000 0.636 108 A CB -1.006 17.962 19.000 -0.053 0.000 0.810 108 A HN 0.124 nan 8.150 nan 0.000 0.448 109 E N -0.624 119.561 120.200 -0.026 0.000 2.072 109 E HA -0.134 4.216 4.350 0.000 0.000 0.191 109 E C 2.237 178.830 176.600 -0.012 0.000 0.985 109 E CA 1.165 57.555 56.400 -0.017 0.000 0.801 109 E CB -0.619 29.072 29.700 -0.014 0.000 0.750 109 E HN 0.597 nan 8.360 nan 0.000 0.452 110 G N 1.391 110.184 108.800 -0.011 0.000 2.422 110 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 110 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 110 G C 1.755 176.651 174.900 -0.007 0.000 1.146 110 G CA 0.488 45.584 45.100 -0.007 0.000 0.769 110 G HN 0.129 nan 8.290 nan 0.000 0.547 111 L N -0.112 121.106 121.223 -0.008 0.000 2.046 111 L HA -0.024 4.316 4.340 0.000 0.000 0.208 111 L C 2.881 179.748 176.870 -0.005 0.000 1.077 111 L CA 1.290 56.127 54.840 -0.006 0.000 0.747 111 L CB -0.317 41.739 42.059 -0.006 0.000 0.896 111 L HN 0.123 nan 8.230 nan 0.000 0.432 112 K N 0.244 120.639 120.400 -0.007 0.000 2.057 112 K HA -0.091 4.229 4.320 0.000 0.000 0.207 112 K C 2.210 178.807 176.600 -0.005 0.000 1.049 112 K CA 1.290 57.573 56.287 -0.006 0.000 0.931 112 K CB -0.539 31.956 32.500 -0.007 0.000 0.714 112 K HN 0.380 nan 8.250 nan 0.000 0.440 113 G N 1.419 110.216 108.800 -0.006 0.000 2.422 113 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 113 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 113 G C 1.420 176.317 174.900 -0.006 0.000 1.146 113 G CA 0.462 45.559 45.100 -0.006 0.000 0.769 113 G HN 0.130 nan 8.290 nan 0.000 0.547 114 L N 1.597 122.817 121.223 -0.006 0.000 2.017 114 L HA 0.123 4.463 4.340 0.000 0.000 0.208 114 L C 2.793 179.660 176.870 -0.004 0.000 1.073 114 L CA 2.401 57.237 54.840 -0.006 0.000 0.745 114 L CB -1.024 41.031 42.059 -0.006 0.000 0.894 114 L HN 0.160 nan 8.230 nan 0.000 0.432 115 G N -2.228 106.571 108.800 -0.003 0.000 2.422 115 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 115 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 115 G C 1.416 176.315 174.900 -0.002 0.000 1.146 115 G CA 1.121 46.220 45.100 -0.002 0.000 0.769 115 G HN 0.446 nan 8.290 nan 0.000 0.547 116 T N 0.913 115.465 114.554 -0.003 0.000 2.821 116 T HA 0.042 4.392 4.350 0.000 0.000 0.267 116 T C 2.777 177.475 174.700 -0.003 0.000 1.046 116 T CA 2.004 64.102 62.100 -0.003 0.000 1.139 116 T CB -0.195 68.671 68.868 -0.003 0.000 0.871 116 T HN 0.542 nan 8.240 nan 0.000 0.454 117 K N 1.336 121.734 120.400 -0.004 0.000 2.148 117 K HA 0.295 4.615 4.320 0.000 0.000 0.204 117 K C 2.547 179.144 176.600 -0.005 0.000 1.050 117 K CA 1.282 57.566 56.287 -0.005 0.000 0.942 117 K CB -1.791 nan 32.500 nan 0.000 0.724 117 K HN 0.464 nan 8.250 nan 0.000 0.446 118 V N 1.196 121.107 119.914 -0.004 0.000 2.428 118 V HA -0.040 4.080 4.120 0.000 0.000 0.255 118 V C 2.709 178.801 176.094 -0.003 0.000 1.080 118 V CA 3.358 65.656 62.300 -0.004 0.000 1.083 118 V CB -1.645 nan 31.823 nan 0.000 0.665 118 V HN 0.613 nan 8.190 nan 0.000 0.461 119 V N 0.457 120.369 119.914 -0.003 0.000 2.315 119 V HA 0.035 4.155 4.120 0.000 0.000 0.211 119 V C 1.754 177.847 176.094 -0.002 0.000 0.918 119 V CA 4.144 66.443 62.300 -0.002 0.000 1.013 119 V CB -1.429 nan 31.823 nan 0.000 0.670 119 V HN 1.030 nan 8.190 nan 0.000 0.509 120 E N 0.000 120.199 120.200 -0.002 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 120 E CB 0.000 nan 29.700 nan 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440