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 1gu2_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVTNAEKLVY KYTNIAHSAN PMYEAPSITD GKIFFNRKFK TPSGKEAACA DATA SEQUENCE SCHTNNPANV GKNIVTGKEI PPLAPRVNTK RFTDIDKVED EFTKHcNDIL DATA SEQUENCE GADcSPSEKA NFIAYLLTET KPT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.041 0.000 2.045 1 D CA 0.000 54.042 54.000 0.070 0.000 0.868 1 D CB 0.000 40.818 40.800 0.031 0.000 0.688 2 V N 0.142 120.050 119.914 -0.009 0.000 2.358 2 V HA -0.168 3.949 4.120 -0.006 0.000 0.246 2 V C 2.584 178.629 176.094 -0.081 0.000 1.047 2 V CA 2.980 65.242 62.300 -0.064 0.000 1.035 2 V CB -1.164 30.625 31.823 -0.057 0.000 0.658 2 V HN 0.878 nan 8.190 nan 0.000 0.452 3 T N -2.022 112.501 114.554 -0.051 0.000 2.821 3 T HA -0.206 4.140 4.350 -0.006 0.000 0.267 3 T C 1.588 176.256 174.700 -0.054 0.000 1.046 3 T CA 1.919 63.987 62.100 -0.054 0.000 1.139 3 T CB -0.756 68.088 68.868 -0.041 0.000 0.871 3 T HN 0.582 nan 8.240 nan 0.000 0.454 4 N N 1.719 120.404 118.700 -0.026 0.000 2.120 4 N HA 0.023 4.759 4.740 -0.006 0.000 0.188 4 N C 2.337 177.811 175.510 -0.060 0.000 1.024 4 N CA 0.894 53.943 53.050 -0.001 0.000 0.852 4 N CB -0.317 38.214 38.487 0.073 0.000 1.003 4 N HN 0.546 nan 8.380 nan 0.000 0.424 5 A N 1.509 124.207 122.820 -0.203 0.000 1.902 5 A HA -0.222 4.094 4.320 -0.006 0.000 0.217 5 A C 2.058 179.466 177.584 -0.293 0.000 1.181 5 A CA 1.359 53.070 52.037 -0.544 0.000 0.623 5 A CB -0.575 17.892 19.000 -0.889 0.000 0.818 5 A HN 0.383 nan 8.150 nan 0.000 0.443 6 E N 0.121 120.213 120.200 -0.180 0.000 2.085 6 E HA -0.251 4.095 4.350 -0.006 0.000 0.194 6 E C 1.915 178.494 176.600 -0.035 0.000 0.994 6 E CA 1.578 57.921 56.400 -0.096 0.000 0.801 6 E CB -0.142 29.507 29.700 -0.084 0.000 0.743 6 E HN 0.628 nan 8.360 nan 0.000 0.453 7 K N 0.315 120.692 120.400 -0.038 0.000 2.097 7 K HA -0.103 4.214 4.320 -0.006 0.000 0.206 7 K C 2.349 178.980 176.600 0.053 0.000 1.049 7 K CA 0.892 57.185 56.287 0.011 0.000 0.933 7 K CB -0.137 32.357 32.500 -0.010 0.000 0.717 7 K HN 0.260 nan 8.250 nan 0.000 0.442 8 L N 0.942 122.162 121.223 -0.005 0.000 2.093 8 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 8 L C 2.234 179.120 176.870 0.026 0.000 1.085 8 L CA 0.928 55.744 54.840 -0.041 0.000 0.755 8 L CB -0.179 41.908 42.059 0.046 0.000 0.904 8 L HN 0.006 nan 8.230 nan 0.000 0.435 9 V N -0.757 119.215 119.914 0.097 0.000 2.287 9 V HA -0.366 3.751 4.120 -0.006 0.000 0.248 9 V C 2.174 178.371 176.094 0.171 0.000 1.053 9 V CA 2.084 64.487 62.300 0.171 0.000 1.027 9 V CB -0.825 31.052 31.823 0.091 0.000 0.646 9 V HN 0.483 nan 8.190 nan 0.000 0.447 10 Y N 1.376 121.686 120.300 0.017 0.000 2.128 10 Y HA -0.318 4.229 4.550 -0.004 0.000 0.284 10 Y C 2.653 178.561 175.900 0.013 0.000 1.154 10 Y CA 2.463 60.570 58.100 0.012 0.000 1.149 10 Y CB -0.304 38.145 38.460 -0.018 0.000 0.976 10 Y HN 0.187 nan 8.280 nan 0.000 0.505 11 K N -1.078 119.295 120.400 -0.045 0.000 2.002 11 K HA -0.238 4.079 4.320 -0.006 0.000 0.209 11 K C 1.907 178.421 176.600 -0.145 0.000 1.048 11 K CA 2.001 58.179 56.287 -0.182 0.000 0.930 11 K CB -0.615 31.767 32.500 -0.195 0.000 0.714 11 K HN 0.356 nan 8.250 nan 0.000 0.438 12 Y N 1.269 121.563 120.300 -0.011 0.000 2.274 12 Y HA -0.149 4.398 4.550 -0.005 0.000 0.290 12 Y C 2.533 178.414 175.900 -0.031 0.000 1.145 12 Y CA 1.424 59.509 58.100 -0.025 0.000 1.203 12 Y CB -0.827 37.637 38.460 0.005 0.000 0.984 12 Y HN 0.149 nan 8.280 nan 0.000 0.533 13 T N 0.125 114.772 114.554 0.155 0.000 2.684 13 T HA -0.183 4.164 4.350 -0.006 0.000 0.267 13 T C 1.753 176.510 174.700 0.095 0.000 1.036 13 T CA 1.611 63.825 62.100 0.190 0.000 1.148 13 T CB -0.300 68.646 68.868 0.130 0.000 0.863 13 T HN 0.340 nan 8.240 nan 0.000 0.436 14 N N 0.984 119.633 118.700 -0.084 0.000 2.166 14 N HA 0.048 4.784 4.740 -0.006 0.000 0.186 14 N C 1.873 177.387 175.510 0.007 0.000 1.019 14 N CA 0.817 53.814 53.050 -0.088 0.000 0.856 14 N CB -0.364 37.957 38.487 -0.277 0.000 0.993 14 N HN 0.403 nan 8.380 nan 0.000 0.426 15 I N 1.013 121.580 120.570 -0.005 0.000 2.202 15 I HA -0.196 3.970 4.170 -0.006 0.000 0.242 15 I C 2.315 178.420 176.117 -0.019 0.000 1.091 15 I CA 0.933 62.232 61.300 -0.001 0.000 1.368 15 I CB -0.309 37.705 38.000 0.022 0.000 1.058 15 I HN 0.038 nan 8.210 nan 0.000 0.410 16 A N 0.087 122.873 122.820 -0.057 0.000 1.940 16 A HA -0.321 3.995 4.320 -0.006 0.000 0.219 16 A C 2.178 179.735 177.584 -0.045 0.000 1.176 16 A CA 2.195 54.106 52.037 -0.210 0.000 0.631 16 A CB -1.060 17.555 19.000 -0.642 0.000 0.814 16 A HN 0.564 nan 8.150 nan 0.000 0.446 17 H N 0.586 119.682 119.070 0.043 0.000 2.491 17 H HA -0.062 4.491 4.556 -0.005 0.000 0.290 17 H C 2.264 177.612 175.328 0.032 0.000 1.050 17 H CA 1.770 57.881 56.048 0.104 0.000 1.309 17 H CB -0.031 29.796 29.762 0.107 0.000 1.392 17 H HN 0.554 nan 8.280 nan 0.000 0.554 18 S N -0.802 114.872 115.700 -0.043 0.000 2.387 18 S HA -0.016 4.451 4.470 -0.006 0.000 0.226 18 S C 2.336 176.870 174.600 -0.110 0.000 1.026 18 S CA 0.548 58.691 58.200 -0.095 0.000 0.972 18 S CB -0.422 62.758 63.200 -0.033 0.000 0.814 18 S HN 0.472 nan 8.310 nan 0.000 0.477 19 A N 1.639 124.403 122.820 -0.092 0.000 2.016 19 A HA 0.231 4.548 4.320 -0.006 0.000 0.217 19 A C 1.130 178.662 177.584 -0.086 0.000 1.162 19 A CA 0.661 52.647 52.037 -0.086 0.000 0.662 19 A CB -0.448 18.499 19.000 -0.089 0.000 0.812 19 A HN 0.715 nan 8.150 nan 0.000 0.450 20 N N -0.623 118.022 118.700 -0.092 0.000 2.621 20 N HA 0.190 4.926 4.740 -0.006 0.000 0.271 20 N C -2.503 172.953 175.510 -0.090 0.000 1.181 20 N CA -1.456 51.562 53.050 -0.054 0.000 0.805 20 N CB 1.489 39.979 38.487 0.005 0.000 1.351 20 N HN -0.130 nan 8.380 nan 0.000 0.539 21 P HA -0.167 nan 4.420 nan 0.000 0.222 21 P C 1.202 178.522 177.300 0.034 0.000 1.142 21 P CA 0.980 63.896 63.100 -0.307 0.000 0.788 21 P CB 0.193 31.787 31.700 -0.177 0.000 0.767 22 M N -2.254 117.382 119.600 0.060 0.000 2.492 22 M HA -0.053 4.424 4.480 -0.006 0.000 0.262 22 M C 0.809 177.200 176.300 0.152 0.000 1.090 22 M CA 0.425 55.783 55.300 0.097 0.000 1.110 22 M CB -0.920 31.716 32.600 0.061 0.000 1.407 22 M HN -0.076 nan 8.290 nan 0.000 0.470 23 Y N 2.489 122.841 120.300 0.086 0.000 2.539 23 Y HA 0.055 4.602 4.550 -0.006 0.000 0.352 23 Y C 1.039 177.059 175.900 0.200 0.000 1.004 23 Y CA 0.331 58.493 58.100 0.104 0.000 1.278 23 Y CB 0.353 38.852 38.460 0.065 0.000 1.136 23 Y HN 0.110 nan 8.280 nan 0.000 0.528 24 E N 4.098 124.194 120.200 -0.173 0.000 2.364 24 E HA 0.316 4.662 4.350 -0.006 0.000 0.203 24 E C -0.263 176.176 176.600 -0.268 0.000 0.888 24 E CA 0.380 56.690 56.400 -0.151 0.000 0.989 24 E CB 0.739 30.370 29.700 -0.116 0.000 0.985 24 E HN 0.532 nan 8.360 nan 0.000 0.499 25 A N 1.856 124.402 122.820 -0.456 0.000 2.572 25 A HA 0.588 4.904 4.320 -0.006 0.000 0.295 25 A C -2.792 174.526 177.584 -0.443 0.000 1.072 25 A CA -1.329 50.514 52.037 -0.323 0.000 0.691 25 A CB 1.165 20.060 19.000 -0.176 0.000 1.291 25 A HN -0.192 nan 8.150 nan 0.000 0.404 26 P HA 0.275 nan 4.420 nan 0.000 0.271 26 P C -0.313 176.966 177.300 -0.035 0.000 1.218 26 P CA 0.047 63.138 63.100 -0.016 0.000 0.780 26 P CB 0.967 32.724 31.700 0.095 0.000 0.901 27 S N 1.746 117.463 115.700 0.029 0.000 2.448 27 S HA 0.274 4.740 4.470 -0.006 0.000 0.320 27 S C 1.356 176.006 174.600 0.084 0.000 1.071 27 S CA -0.820 57.403 58.200 0.039 0.000 1.113 27 S CB -0.557 62.669 63.200 0.044 0.000 0.972 27 S HN 0.426 nan 8.310 nan 0.000 0.465 28 I N 2.965 123.585 120.570 0.082 0.000 2.493 28 I HA -0.015 4.152 4.170 -0.006 0.000 0.254 28 I C 1.804 177.964 176.117 0.070 0.000 1.160 28 I CA 1.096 62.474 61.300 0.129 0.000 1.445 28 I CB -0.950 37.143 38.000 0.155 0.000 1.086 28 I HN 0.458 nan 8.210 nan 0.000 0.433 29 T N 1.424 116.006 114.554 0.046 0.000 2.684 29 T HA -0.159 4.188 4.350 -0.006 0.000 0.267 29 T C 1.501 176.215 174.700 0.024 0.000 1.036 29 T CA 2.080 64.192 62.100 0.018 0.000 1.148 29 T CB -0.355 68.529 68.868 0.027 0.000 0.863 29 T HN 0.456 nan 8.240 nan 0.000 0.436 30 D N 0.670 121.109 120.400 0.063 0.000 2.117 30 D HA 0.004 4.641 4.640 -0.006 0.000 0.198 30 D C 2.386 178.778 176.300 0.153 0.000 0.982 30 D CA 1.143 55.203 54.000 0.101 0.000 0.828 30 D CB -0.791 40.072 40.800 0.106 0.000 0.967 30 D HN 0.464 nan 8.370 nan 0.000 0.464 31 G N 0.806 109.702 108.800 0.161 0.000 2.418 31 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.217 31 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.217 31 G C 1.578 176.617 174.900 0.231 0.000 1.158 31 G CA 0.850 46.134 45.100 0.306 0.000 0.771 31 G HN 0.265 nan 8.290 nan 0.000 0.545 32 K N -0.007 120.239 120.400 -0.256 0.000 2.097 32 K HA 0.074 4.391 4.320 -0.006 0.000 0.205 32 K C 2.469 179.066 176.600 -0.004 0.000 1.050 32 K CA 0.670 56.651 56.287 -0.509 0.000 0.938 32 K CB -0.222 31.856 32.500 -0.703 0.000 0.718 32 K HN 0.354 nan 8.250 nan 0.000 0.442 33 I N 0.605 121.212 120.570 0.061 0.000 2.163 33 I HA -0.282 3.884 4.170 -0.006 0.000 0.243 33 I C 2.205 178.433 176.117 0.186 0.000 1.085 33 I CA 1.284 62.650 61.300 0.109 0.000 1.347 33 I CB -0.305 37.755 38.000 0.100 0.000 1.044 33 I HN 0.191 nan 8.210 nan 0.000 0.408 34 F N 1.115 121.133 119.950 0.113 0.000 2.126 34 F HA -0.333 4.190 4.527 -0.005 0.000 0.299 34 F C 2.246 178.155 175.800 0.180 0.000 1.096 34 F CA 1.624 59.704 58.000 0.133 0.000 1.255 34 F CB -0.368 38.715 39.000 0.139 0.000 0.997 34 F HN 0.001 nan 8.300 nan 0.000 0.479 35 F N 1.399 121.371 119.950 0.038 0.000 2.234 35 F HA -0.135 4.389 4.527 -0.005 0.000 0.299 35 F C 1.945 177.728 175.800 -0.030 0.000 1.087 35 F CA 1.714 59.706 58.000 -0.014 0.000 1.340 35 F CB -0.591 38.636 39.000 0.379 0.000 1.031 35 F HN 0.020 nan 8.300 nan 0.000 0.500 36 N N -0.030 118.657 118.700 -0.022 0.000 2.254 36 N HA 0.009 4.745 4.740 -0.006 0.000 0.190 36 N C 0.380 175.816 175.510 -0.124 0.000 1.107 36 N CA -0.098 52.875 53.050 -0.128 0.000 0.869 36 N CB 0.089 38.569 38.487 -0.012 0.000 0.983 36 N HN 0.197 nan 8.380 nan 0.000 0.487 37 R N 2.226 122.678 120.500 -0.080 0.000 2.537 37 R HA 0.015 4.351 4.340 -0.006 0.000 0.280 37 R C -0.202 176.033 176.300 -0.109 0.000 1.058 37 R CA 0.035 56.108 56.100 -0.045 0.000 1.057 37 R CB 0.503 30.820 30.300 0.028 0.000 0.973 37 R HN -0.222 nan 8.270 nan 0.000 0.438 38 K N 5.364 125.688 120.400 -0.126 0.000 2.322 38 K HA 0.133 4.450 4.320 -0.006 0.000 0.283 38 K C -0.376 176.160 176.600 -0.106 0.000 1.042 38 K CA 0.059 56.210 56.287 -0.226 0.000 0.958 38 K CB 0.438 32.837 32.500 -0.169 0.000 0.984 38 K HN 0.385 nan 8.250 nan 0.000 0.473 39 F N -0.884 119.016 119.950 -0.084 0.000 2.593 39 F HA 0.551 5.075 4.527 -0.006 0.000 0.320 39 F C -0.095 175.670 175.800 -0.059 0.000 1.060 39 F CA -1.520 56.440 58.000 -0.068 0.000 0.940 39 F CB 1.135 40.087 39.000 -0.081 0.000 1.268 39 F HN 0.216 nan 8.300 nan 0.000 0.475 40 K N 1.881 122.417 120.400 0.227 0.000 2.234 40 K HA 0.370 4.687 4.320 -0.006 0.000 0.277 40 K C -0.313 176.388 176.600 0.167 0.000 1.038 40 K CA -0.401 55.956 56.287 0.117 0.000 0.888 40 K CB 0.925 33.463 32.500 0.063 0.000 1.091 40 K HN 0.988 nan 8.250 nan 0.000 0.467 41 T N 1.550 116.181 114.554 0.128 0.000 2.849 41 T HA 0.218 4.564 4.350 -0.006 0.000 0.284 41 T C -1.706 173.026 174.700 0.052 0.000 1.004 41 T CA -1.540 60.627 62.100 0.112 0.000 1.021 41 T CB 0.964 69.884 68.868 0.087 0.000 1.013 41 T HN 0.365 nan 8.240 nan 0.000 0.527 42 P HA -0.099 nan 4.420 nan 0.000 0.216 42 P C 1.468 178.776 177.300 0.013 0.000 1.153 42 P CA 1.351 64.462 63.100 0.019 0.000 0.858 42 P CB -0.063 31.644 31.700 0.012 0.000 0.789 43 S N -2.877 112.829 115.700 0.010 0.000 2.634 43 S HA 0.419 4.885 4.470 -0.006 0.000 0.221 43 S C 1.425 176.026 174.600 0.000 0.000 0.952 43 S CA 0.376 58.578 58.200 0.004 0.000 0.930 43 S CB -0.479 62.721 63.200 0.001 0.000 0.780 43 S HN 0.306 nan 8.310 nan 0.000 0.498 44 G N 0.939 109.740 108.800 0.002 0.000 2.316 44 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.203 44 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.203 44 G C -0.057 174.834 174.900 -0.014 0.000 0.999 44 G CA -0.511 44.587 45.100 -0.003 0.000 0.649 44 G HN 0.496 nan 8.290 nan 0.000 0.489 45 K N 1.521 121.909 120.400 -0.019 0.000 2.382 45 K HA 0.345 4.661 4.320 -0.006 0.000 0.275 45 K C 0.247 176.809 176.600 -0.064 0.000 1.009 45 K CA 0.032 56.294 56.287 -0.042 0.000 0.970 45 K CB 0.783 33.256 32.500 -0.045 0.000 0.934 45 K HN 0.418 nan 8.250 nan 0.000 0.479 46 E N 0.546 120.686 120.200 -0.100 0.000 2.366 46 E HA 0.344 4.690 4.350 -0.006 0.000 0.266 46 E C -0.674 175.758 176.600 -0.280 0.000 1.051 46 E CA -0.433 55.859 56.400 -0.179 0.000 0.884 46 E CB 1.398 31.003 29.700 -0.158 0.000 1.006 46 E HN 0.607 nan 8.360 nan 0.000 0.417 47 A N 1.055 123.541 122.820 -0.558 0.000 2.593 47 A HA 0.852 5.168 4.320 -0.006 0.000 0.290 47 A C -1.587 175.265 177.584 -1.219 0.000 1.126 47 A CA -0.197 51.426 52.037 -0.690 0.000 0.695 47 A CB 1.835 20.540 19.000 -0.491 0.000 1.290 47 A HN 0.608 nan 8.150 nan 0.000 0.414 48 A N -1.256 121.071 122.820 -0.822 0.000 2.593 48 A HA 0.560 4.876 4.320 -0.006 0.000 0.290 48 A C 0.687 178.105 177.584 -0.276 0.000 1.126 48 A CA 0.155 51.824 52.037 -0.614 0.000 0.695 48 A CB 0.105 18.851 19.000 -0.423 0.000 1.290 48 A HN 1.444 nan 8.150 nan 0.000 0.414 49 C N 0.101 119.286 119.300 -0.191 0.000 2.413 49 C HA 0.033 4.490 4.460 -0.006 0.000 0.277 49 C C 2.975 177.780 174.990 -0.308 0.000 1.265 49 C CA 1.518 60.443 59.018 -0.155 0.000 1.752 49 C CB -1.592 26.039 27.740 -0.182 0.000 1.998 49 C HN 0.955 nan 8.230 nan 0.000 0.489 50 A N 0.763 123.189 122.820 -0.658 0.000 2.125 50 A HA -0.121 4.196 4.320 -0.006 0.000 0.219 50 A C 2.194 179.641 177.584 -0.228 0.000 1.156 50 A CA 1.886 53.603 52.037 -0.533 0.000 0.671 50 A CB -0.580 18.105 19.000 -0.525 0.000 0.794 50 A HN 0.584 nan 8.150 nan 0.000 0.459 51 S N -1.068 114.503 115.700 -0.216 0.000 2.383 51 S HA -0.197 4.269 4.470 -0.006 0.000 0.229 51 S C 1.772 176.303 174.600 -0.114 0.000 1.030 51 S CA 1.611 59.719 58.200 -0.153 0.000 1.002 51 S CB -0.473 62.626 63.200 -0.169 0.000 0.829 51 S HN 0.777 nan 8.310 nan 0.000 0.467 52 C N -0.250 118.969 119.300 -0.136 0.000 2.525 52 C HA 0.211 4.668 4.460 -0.006 0.000 0.291 52 C C 2.014 176.895 174.990 -0.182 0.000 1.351 52 C CA -0.227 58.676 59.018 -0.191 0.000 1.771 52 C CB -0.890 26.664 27.740 -0.311 0.000 2.177 52 C HN 0.604 nan 8.230 nan 0.000 0.510 53 H N 1.536 120.662 119.070 0.094 0.000 2.539 53 H HA 0.106 4.658 4.556 -0.005 0.000 0.269 53 H C 1.140 176.610 175.328 0.236 0.000 0.980 53 H CA 1.507 57.689 56.048 0.222 0.000 1.152 53 H CB -0.242 29.790 29.762 0.450 0.000 1.407 53 H HN 0.712 nan 8.280 nan 0.000 0.564 54 T N 0.362 115.027 114.554 0.186 0.000 0.541 54 T HA -0.242 4.105 4.350 -0.006 0.000 0.774 54 T C 0.832 175.657 174.700 0.208 0.000 0.992 54 T CA 0.503 62.691 62.100 0.146 0.000 4.077 54 T CB -0.746 68.212 68.868 0.150 0.000 2.303 54 T HN 0.530 nan 8.240 nan 0.000 0.398 55 N N 0.861 119.663 118.700 0.171 0.000 2.449 55 N HA 0.050 4.786 4.740 -0.006 0.000 0.191 55 N C 0.249 176.004 175.510 0.409 0.000 1.161 55 N CA 0.550 53.749 53.050 0.249 0.000 0.863 55 N CB -0.331 38.236 38.487 0.132 0.000 0.980 55 N HN 0.904 nan 8.380 nan 0.000 0.458 56 N N 0.414 119.342 118.700 0.380 0.000 2.576 56 N HA 0.230 4.966 4.740 -0.006 0.000 0.269 56 N C -2.288 173.364 175.510 0.237 0.000 1.058 56 N CA -1.733 51.483 53.050 0.276 0.000 0.860 56 N CB 1.741 40.325 38.487 0.162 0.000 1.249 56 N HN -0.135 nan 8.380 nan 0.000 0.525 57 P HA 0.000 nan 4.420 nan 0.000 0.239 57 P C 0.658 177.950 177.300 -0.013 0.000 1.184 57 P CA 0.423 63.530 63.100 0.012 0.000 0.760 57 P CB 0.223 31.728 31.700 -0.324 0.000 0.884 58 A N -0.734 122.083 122.820 -0.005 0.000 2.208 58 A HA 0.015 4.332 4.320 -0.006 0.000 0.209 58 A C 1.039 178.644 177.584 0.035 0.000 1.161 58 A CA 0.130 52.165 52.037 -0.003 0.000 0.782 58 A CB -0.919 18.074 19.000 -0.012 0.000 0.816 58 A HN 0.269 nan 8.150 nan 0.000 0.477 59 N N -0.924 117.819 118.700 0.072 0.000 2.463 59 N HA 0.408 5.145 4.740 -0.006 0.000 0.270 59 N C -0.811 174.753 175.510 0.090 0.000 1.205 59 N CA -0.718 52.379 53.050 0.079 0.000 0.974 59 N CB 1.386 39.932 38.487 0.099 0.000 1.197 59 N HN -0.032 nan 8.380 nan 0.000 0.504 60 V N 1.264 121.220 119.914 0.071 0.000 2.521 60 V HA 0.191 4.307 4.120 -0.006 0.000 0.286 60 V C 1.094 177.238 176.094 0.084 0.000 1.034 60 V CA 0.031 62.373 62.300 0.070 0.000 1.045 60 V CB 0.536 32.386 31.823 0.045 0.000 0.974 60 V HN 0.766 nan 8.190 nan 0.000 0.480 61 G N 4.080 112.942 108.800 0.104 0.000 2.537 61 G HA2 0.572 4.529 3.960 -0.006 0.000 0.297 61 G HA3 0.572 4.529 3.960 -0.006 0.000 0.297 61 G C -0.624 174.292 174.900 0.027 0.000 1.310 61 G CA -0.556 44.593 45.100 0.082 0.000 1.027 61 G HN 0.652 nan 8.290 nan 0.000 0.505 62 K N -0.030 120.363 120.400 -0.011 0.000 2.581 62 K HA 0.157 4.473 4.320 -0.006 0.000 0.249 62 K C -1.116 175.452 176.600 -0.052 0.000 0.966 62 K CA -0.782 55.492 56.287 -0.022 0.000 0.811 62 K CB 1.277 33.770 32.500 -0.011 0.000 1.223 62 K HN 0.456 nan 8.250 nan 0.000 0.438 63 N N 5.247 123.918 118.700 -0.048 0.000 2.431 63 N HA 0.006 4.743 4.740 -0.006 0.000 0.265 63 N C 1.229 176.716 175.510 -0.038 0.000 1.184 63 N CA -0.152 52.866 53.050 -0.052 0.000 0.943 63 N CB 0.521 38.990 38.487 -0.030 0.000 1.080 63 N HN 0.726 nan 8.380 nan 0.000 0.477 64 I N 1.479 122.023 120.570 -0.044 0.000 2.756 64 I HA -0.128 4.038 4.170 -0.006 0.000 0.262 64 I C 0.894 176.997 176.117 -0.023 0.000 1.225 64 I CA 0.755 62.034 61.300 -0.036 0.000 1.472 64 I CB 0.037 38.010 38.000 -0.045 0.000 1.094 64 I HN 0.171 nan 8.210 nan 0.000 0.454 65 V N 1.816 121.720 119.914 -0.016 0.000 2.535 65 V HA -0.120 3.997 4.120 -0.006 0.000 0.246 65 V C 2.489 178.579 176.094 -0.006 0.000 1.045 65 V CA 2.209 64.505 62.300 -0.007 0.000 1.058 65 V CB -0.455 31.369 31.823 0.001 0.000 0.689 65 V HN 0.727 nan 8.190 nan 0.000 0.461 66 T N -4.167 110.383 114.554 -0.006 0.000 2.985 66 T HA 0.377 4.723 4.350 -0.006 0.000 0.254 66 T C 1.551 176.248 174.700 -0.006 0.000 1.021 66 T CA 0.943 63.041 62.100 -0.004 0.000 0.957 66 T CB 1.022 69.890 68.868 -0.000 0.000 1.047 66 T HN 0.843 nan 8.240 nan 0.000 0.511 67 G N 1.550 110.344 108.800 -0.009 0.000 2.176 67 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.253 67 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.253 67 G C -0.029 174.867 174.900 -0.007 0.000 0.979 67 G CA 0.260 45.355 45.100 -0.009 0.000 0.641 67 G HN 0.757 nan 8.290 nan 0.000 0.530 68 K N 1.152 121.549 120.400 -0.006 0.000 2.218 68 K HA 0.368 4.685 4.320 -0.006 0.000 0.276 68 K C 0.583 177.181 176.600 -0.003 0.000 1.022 68 K CA -0.440 55.845 56.287 -0.003 0.000 0.946 68 K CB 0.417 32.916 32.500 -0.002 0.000 1.000 68 K HN 0.435 nan 8.250 nan 0.000 0.468 69 E N 2.601 122.803 120.200 0.002 0.000 2.404 69 E HA 0.072 4.418 4.350 -0.006 0.000 0.261 69 E C -0.398 176.210 176.600 0.013 0.000 1.074 69 E CA 0.230 56.636 56.400 0.009 0.000 0.917 69 E CB 0.722 30.429 29.700 0.012 0.000 0.965 69 E HN 0.381 nan 8.360 nan 0.000 0.433 70 I N 3.619 124.205 120.570 0.026 0.000 2.447 70 I HA 0.258 4.425 4.170 -0.006 0.000 0.287 70 I C -2.346 173.812 176.117 0.069 0.000 1.023 70 I CA -2.567 58.761 61.300 0.047 0.000 1.083 70 I CB 1.675 39.711 38.000 0.060 0.000 1.245 70 I HN 0.190 nan 8.210 nan 0.000 0.434 71 P HA 0.111 nan 4.420 nan 0.000 0.268 71 P C -2.458 174.880 177.300 0.064 0.000 1.208 71 P CA -0.778 62.347 63.100 0.042 0.000 0.777 71 P CB -0.222 31.486 31.700 0.014 0.000 0.875 72 P HA 0.038 nan 4.420 nan 0.000 0.268 72 P C 0.608 177.918 177.300 0.017 0.000 1.208 72 P CA 0.388 63.519 63.100 0.052 0.000 0.777 72 P CB 0.314 32.030 31.700 0.026 0.000 0.875 73 L N 0.853 122.075 121.223 -0.002 0.000 2.307 73 L HA 0.084 4.421 4.340 -0.006 0.000 0.211 73 L C 1.206 178.040 176.870 -0.059 0.000 1.099 73 L CA 0.352 55.151 54.840 -0.067 0.000 0.816 73 L CB -0.521 41.463 42.059 -0.125 0.000 0.952 73 L HN 0.360 nan 8.230 nan 0.000 0.455 74 A N 1.565 124.330 122.820 -0.092 0.000 2.444 74 A HA 0.199 4.515 4.320 -0.006 0.000 0.273 74 A C -1.407 176.149 177.584 -0.047 0.000 1.136 74 A CA -1.036 50.926 52.037 -0.125 0.000 0.799 74 A CB -0.154 18.751 19.000 -0.157 0.000 1.081 74 A HN 0.020 nan 8.150 nan 0.000 0.509 75 P HA -0.108 nan 4.420 nan 0.000 0.225 75 P C 1.092 178.386 177.300 -0.010 0.000 1.156 75 P CA 0.823 63.948 63.100 0.041 0.000 0.787 75 P CB 0.189 31.936 31.700 0.079 0.000 0.802 76 R N -0.402 120.070 120.500 -0.047 0.000 2.148 76 R HA 0.002 4.339 4.340 -0.006 0.000 0.227 76 R C 2.078 178.361 176.300 -0.028 0.000 1.103 76 R CA 0.818 56.893 56.100 -0.042 0.000 0.983 76 R CB -0.486 29.779 30.300 -0.058 0.000 0.874 76 R HN 0.132 nan 8.270 nan 0.000 0.451 77 V N 0.324 120.221 119.914 -0.029 0.000 2.575 77 V HA -0.059 4.057 4.120 -0.006 0.000 0.242 77 V C 0.811 176.901 176.094 -0.008 0.000 1.045 77 V CA 0.868 63.157 62.300 -0.018 0.000 1.065 77 V CB -0.255 31.556 31.823 -0.021 0.000 0.717 77 V HN 0.313 nan 8.190 nan 0.000 0.467 78 N N 0.747 119.444 118.700 -0.004 0.000 2.706 78 N HA 0.073 4.809 4.740 -0.006 0.000 0.240 78 N C 0.968 176.486 175.510 0.013 0.000 1.039 78 N CA 0.399 53.451 53.050 0.002 0.000 0.888 78 N CB 1.195 39.681 38.487 -0.001 0.000 1.128 78 N HN 0.342 nan 8.380 nan 0.000 0.512 79 T N 0.104 114.665 114.554 0.012 0.000 3.160 79 T HA 0.022 4.369 4.350 -0.006 0.000 0.257 79 T C 1.217 175.934 174.700 0.028 0.000 1.147 79 T CA 0.622 62.736 62.100 0.023 0.000 1.064 79 T CB -0.027 68.848 68.868 0.012 0.000 0.949 79 T HN 0.418 nan 8.240 nan 0.000 0.526 80 K N 0.377 120.784 120.400 0.011 0.000 2.296 80 K HA 0.110 4.427 4.320 -0.006 0.000 0.200 80 K C 0.793 177.384 176.600 -0.016 0.000 1.048 80 K CA 0.088 56.374 56.287 -0.001 0.000 0.966 80 K CB 0.130 32.622 32.500 -0.014 0.000 0.754 80 K HN 0.217 nan 8.250 nan 0.000 0.466 81 R N 0.697 121.188 120.500 -0.015 0.000 2.623 81 R HA -0.020 4.317 4.340 -0.006 0.000 0.271 81 R C 0.058 176.373 176.300 0.025 0.000 1.043 81 R CA 0.341 56.377 56.100 -0.107 0.000 1.083 81 R CB -0.331 29.913 30.300 -0.094 0.000 0.974 81 R HN 0.176 nan 8.270 nan 0.000 0.436 82 F N -0.509 119.427 119.950 -0.024 0.000 3.040 82 F HA -0.269 4.255 4.527 -0.005 0.000 0.298 82 F C 1.296 177.093 175.800 -0.006 0.000 0.948 82 F CA 0.835 58.831 58.000 -0.008 0.000 1.022 82 F CB -2.130 36.866 39.000 -0.007 0.000 1.023 82 F HN 0.546 nan 8.300 nan 0.000 0.742 83 T N -1.652 112.935 114.554 0.055 0.000 2.809 83 T HA -0.131 4.215 4.350 -0.006 0.000 0.260 83 T C 0.756 175.486 174.700 0.049 0.000 1.039 83 T CA 1.588 63.716 62.100 0.047 0.000 1.141 83 T CB -0.004 68.871 68.868 0.012 0.000 0.869 83 T HN 0.376 nan 8.240 nan 0.000 0.437 84 D N 1.140 121.563 120.400 0.038 0.000 2.460 84 D HA 0.189 4.826 4.640 -0.006 0.000 0.232 84 D C 1.140 177.479 176.300 0.065 0.000 1.079 84 D CA -0.568 53.457 54.000 0.042 0.000 0.864 84 D CB 0.520 41.335 40.800 0.024 0.000 1.048 84 D HN 0.367 nan 8.370 nan 0.000 0.523 85 I N 0.071 120.694 120.570 0.087 0.000 2.928 85 I HA 0.011 4.177 4.170 -0.006 0.000 0.266 85 I C 0.797 176.969 176.117 0.092 0.000 1.234 85 I CA 0.311 61.686 61.300 0.125 0.000 1.483 85 I CB 0.176 38.252 38.000 0.127 0.000 1.097 85 I HN 0.005 nan 8.210 nan 0.000 0.455 86 D N 2.140 122.577 120.400 0.062 0.000 2.117 86 D HA -0.171 4.466 4.640 -0.006 0.000 0.198 86 D C 2.086 178.426 176.300 0.066 0.000 0.982 86 D CA 1.272 55.305 54.000 0.055 0.000 0.828 86 D CB -0.157 40.665 40.800 0.037 0.000 0.967 86 D HN 0.430 nan 8.370 nan 0.000 0.464 87 K N 0.850 121.283 120.400 0.055 0.000 2.057 87 K HA -0.107 4.210 4.320 -0.006 0.000 0.207 87 K C 1.938 178.579 176.600 0.069 0.000 1.049 87 K CA 0.783 57.100 56.287 0.050 0.000 0.931 87 K CB 0.022 32.537 32.500 0.025 0.000 0.714 87 K HN -0.070 nan 8.250 nan 0.000 0.440 88 V N 1.869 121.832 119.914 0.081 0.000 2.343 88 V HA -0.239 3.877 4.120 -0.006 0.000 0.247 88 V C 2.116 178.354 176.094 0.240 0.000 1.051 88 V CA 1.950 64.316 62.300 0.111 0.000 1.036 88 V CB -0.455 31.448 31.823 0.133 0.000 0.654 88 V HN 0.406 nan 8.190 nan 0.000 0.451 89 E N -0.104 120.241 120.200 0.243 0.000 2.058 89 E HA -0.315 4.031 4.350 -0.006 0.000 0.194 89 E C 2.006 178.749 176.600 0.239 0.000 0.997 89 E CA 1.831 58.406 56.400 0.292 0.000 0.801 89 E CB -0.219 29.585 29.700 0.174 0.000 0.746 89 E HN 0.725 nan 8.360 nan 0.000 0.450 90 D N 0.362 120.858 120.400 0.160 0.000 2.117 90 D HA -0.172 4.464 4.640 -0.006 0.000 0.197 90 D C 1.866 178.255 176.300 0.148 0.000 0.987 90 D CA 1.088 55.164 54.000 0.127 0.000 0.829 90 D CB 0.170 41.021 40.800 0.085 0.000 0.961 90 D HN -0.001 nan 8.370 nan 0.000 0.460 91 E N -0.496 119.791 120.200 0.146 0.000 2.107 91 E HA -0.127 4.220 4.350 -0.006 0.000 0.191 91 E C 1.916 178.666 176.600 0.250 0.000 0.982 91 E CA 0.322 56.803 56.400 0.134 0.000 0.809 91 E CB -0.460 29.267 29.700 0.045 0.000 0.756 91 E HN 0.371 nan 8.360 nan 0.000 0.459 92 F N 2.194 122.221 119.950 0.128 0.000 2.186 92 F HA -0.134 4.390 4.527 -0.006 0.000 0.299 92 F C 2.235 178.126 175.800 0.152 0.000 1.090 92 F CA 1.196 59.301 58.000 0.175 0.000 1.307 92 F CB -0.703 38.421 39.000 0.207 0.000 1.019 92 F HN -0.060 nan 8.300 nan 0.000 0.489 93 T N 0.462 115.185 114.554 0.282 0.000 2.708 93 T HA -0.200 4.146 4.350 -0.006 0.000 0.266 93 T C 2.068 176.853 174.700 0.142 0.000 1.037 93 T CA 1.699 63.876 62.100 0.129 0.000 1.146 93 T CB -0.151 68.772 68.868 0.091 0.000 0.865 93 T HN 0.199 nan 8.240 nan 0.000 0.435 94 K N -0.216 120.283 120.400 0.165 0.000 2.057 94 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 94 K C 2.302 179.018 176.600 0.193 0.000 1.049 94 K CA 1.390 57.762 56.287 0.143 0.000 0.931 94 K CB -0.233 32.341 32.500 0.123 0.000 0.714 94 K HN 0.348 nan 8.250 nan 0.000 0.440 95 H N 0.408 119.563 119.070 0.142 0.000 2.357 95 H HA -0.057 4.495 4.556 -0.006 0.000 0.301 95 H C 1.945 177.354 175.328 0.135 0.000 1.082 95 H CA 1.324 57.459 56.048 0.145 0.000 1.342 95 H CB -0.379 29.496 29.762 0.188 0.000 1.389 95 H HN 0.164 nan 8.280 nan 0.000 0.511 96 c N 0.557 119.257 118.600 0.167 0.000 2.413 96 c HA -0.126 4.441 4.570 -0.006 0.000 0.276 96 c C 2.683 176.744 174.090 -0.048 0.000 1.248 96 c CA 1.113 57.448 56.329 0.011 0.000 1.742 96 c CB -0.839 41.671 42.510 0.000 0.000 2.017 96 c HN 0.673 nan 8.230 nan 0.000 0.481 97 N N 0.776 119.476 118.700 -0.000 0.000 2.120 97 N HA -0.158 4.578 4.740 -0.006 0.000 0.188 97 N C 1.437 176.930 175.510 -0.029 0.000 1.024 97 N CA 1.760 54.800 53.050 -0.017 0.000 0.852 97 N CB -0.511 37.982 38.487 0.011 0.000 1.003 97 N HN 0.576 nan 8.380 nan 0.000 0.424 98 D N 1.147 121.543 120.400 -0.007 0.000 2.084 98 D HA -0.092 4.544 4.640 -0.006 0.000 0.194 98 D C 1.939 178.197 176.300 -0.069 0.000 0.990 98 D CA 0.806 54.800 54.000 -0.011 0.000 0.826 98 D CB -0.061 40.773 40.800 0.055 0.000 0.971 98 D HN 0.055 nan 8.370 nan 0.000 0.453 99 I N 0.073 120.551 120.570 -0.154 0.000 2.353 99 I HA -0.105 4.061 4.170 -0.006 0.000 0.248 99 I C 2.194 178.161 176.117 -0.250 0.000 1.119 99 I CA 0.839 62.022 61.300 -0.195 0.000 1.417 99 I CB -0.676 37.138 38.000 -0.310 0.000 1.078 99 I HN 0.173 nan 8.210 nan 0.000 0.421 100 L N -0.848 120.213 121.223 -0.271 0.000 2.672 100 L HA 0.345 4.681 4.340 -0.006 0.000 0.236 100 L C 1.546 178.303 176.870 -0.188 0.000 1.092 100 L CA 0.655 55.294 54.840 -0.335 0.000 0.887 100 L CB 0.417 42.261 42.059 -0.359 0.000 1.168 100 L HN 0.375 nan 8.230 nan 0.000 0.502 101 G N 0.507 109.235 108.800 -0.121 0.000 2.194 101 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.236 101 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.236 101 G C 0.159 175.022 174.900 -0.062 0.000 0.987 101 G CA 0.039 45.093 45.100 -0.075 0.000 0.635 101 G HN 0.634 nan 8.290 nan 0.000 0.520 102 A N -0.971 121.805 122.820 -0.073 0.000 2.601 102 A HA 0.611 4.927 4.320 -0.006 0.000 0.291 102 A C -0.922 176.622 177.584 -0.068 0.000 1.075 102 A CA 0.273 52.274 52.037 -0.060 0.000 0.671 102 A CB 0.865 19.830 19.000 -0.059 0.000 1.277 102 A HN 0.418 nan 8.150 nan 0.000 0.417 103 D N 0.190 120.552 120.400 -0.062 0.000 2.400 103 D HA 0.349 4.986 4.640 -0.006 0.000 0.238 103 D C 0.392 176.620 176.300 -0.120 0.000 1.157 103 D CA 0.155 54.105 54.000 -0.083 0.000 0.889 103 D CB 0.556 41.309 40.800 -0.078 0.000 1.199 103 D HN 0.593 nan 8.370 nan 0.000 0.436 104 c N 1.640 120.134 118.600 -0.177 0.000 2.649 104 c HA 0.391 4.957 4.570 -0.006 0.000 0.377 104 c C 0.970 174.888 174.090 -0.286 0.000 1.321 104 c CA -0.763 55.429 56.329 -0.228 0.000 2.368 104 c CB 0.133 42.451 42.510 -0.320 0.000 2.597 104 c HN 0.650 nan 8.230 nan 0.000 0.678 105 S N 1.340 116.865 115.700 -0.292 0.000 2.617 105 S HA 0.274 4.741 4.470 -0.006 0.000 0.269 105 S C -2.060 172.319 174.600 -0.369 0.000 1.292 105 S CA -0.765 57.269 58.200 -0.277 0.000 1.010 105 S CB 0.669 63.732 63.200 -0.228 0.000 0.944 105 S HN 0.556 nan 8.310 nan 0.000 0.536 106 P HA -0.128 nan 4.420 nan 0.000 0.215 106 P C 1.876 178.964 177.300 -0.354 0.000 1.153 106 P CA 1.766 64.688 63.100 -0.296 0.000 0.853 106 P CB -0.189 31.440 31.700 -0.118 0.000 0.788 107 S N -0.400 115.052 115.700 -0.414 0.000 2.382 107 S HA -0.201 4.266 4.470 -0.006 0.000 0.228 107 S C 1.895 176.306 174.600 -0.315 0.000 1.027 107 S CA 1.216 59.109 58.200 -0.512 0.000 0.991 107 S CB -1.245 61.564 63.200 -0.652 0.000 0.823 107 S HN 0.195 nan 8.310 nan 0.000 0.469 108 E N 1.556 121.516 120.200 -0.400 0.000 2.077 108 E HA -0.125 4.222 4.350 -0.006 0.000 0.193 108 E C 2.249 178.559 176.600 -0.483 0.000 0.989 108 E CA 1.350 57.401 56.400 -0.582 0.000 0.800 108 E CB -0.134 29.034 29.700 -0.887 0.000 0.746 108 E HN 0.617 nan 8.360 nan 0.000 0.452 109 K N 0.428 120.520 120.400 -0.512 0.000 2.057 109 K HA -0.091 4.226 4.320 -0.006 0.000 0.206 109 K C 2.216 178.762 176.600 -0.092 0.000 1.050 109 K CA 1.051 57.074 56.287 -0.440 0.000 0.935 109 K CB -0.122 31.618 32.500 -1.266 0.000 0.715 109 K HN 0.047 nan 8.250 nan 0.000 0.439 110 A N 2.166 124.944 122.820 -0.072 0.000 1.877 110 A HA -0.198 4.118 4.320 -0.006 0.000 0.216 110 A C 1.843 179.529 177.584 0.170 0.000 1.186 110 A CA 1.699 53.835 52.037 0.164 0.000 0.620 110 A CB -0.547 18.587 19.000 0.224 0.000 0.822 110 A HN 0.215 nan 8.150 nan 0.000 0.443 111 N N -0.910 117.880 118.700 0.150 0.000 2.104 111 N HA -0.150 4.587 4.740 -0.006 0.000 0.190 111 N C 1.464 177.120 175.510 0.243 0.000 1.024 111 N CA 1.634 54.792 53.050 0.179 0.000 0.853 111 N CB -0.650 37.924 38.487 0.146 0.000 1.008 111 N HN 0.615 nan 8.380 nan 0.000 0.424 112 F N 1.184 121.209 119.950 0.124 0.000 2.113 112 F HA 0.017 4.541 4.527 -0.005 0.000 0.297 112 F C 2.031 177.976 175.800 0.242 0.000 1.103 112 F CA 0.996 59.165 58.000 0.282 0.000 1.248 112 F CB -0.036 39.192 39.000 0.381 0.000 0.999 112 F HN -0.087 nan 8.300 nan 0.000 0.475 113 I N 0.247 120.839 120.570 0.038 0.000 2.439 113 I HA -0.199 3.968 4.170 -0.006 0.000 0.251 113 I C 2.662 178.670 176.117 -0.182 0.000 1.139 113 I CA 0.879 62.084 61.300 -0.158 0.000 1.438 113 I CB -0.808 37.207 38.000 0.025 0.000 1.085 113 I HN 0.236 nan 8.210 nan 0.000 0.427 114 A N 0.680 123.479 122.820 -0.034 0.000 1.902 114 A HA -0.294 4.023 4.320 -0.006 0.000 0.217 114 A C 2.318 179.874 177.584 -0.046 0.000 1.181 114 A CA 1.701 53.721 52.037 -0.028 0.000 0.623 114 A CB -1.060 17.967 19.000 0.046 0.000 0.818 114 A HN 0.530 nan 8.150 nan 0.000 0.443 115 Y N 0.767 120.997 120.300 -0.115 0.000 2.114 115 Y HA -0.223 4.323 4.550 -0.006 0.000 0.282 115 Y C 1.902 177.659 175.900 -0.238 0.000 1.165 115 Y CA 1.855 59.874 58.100 -0.134 0.000 1.148 115 Y CB -0.589 37.838 38.460 -0.054 0.000 0.972 115 Y HN 0.214 nan 8.280 nan 0.000 0.504 116 L N -0.239 120.522 121.223 -0.769 0.000 2.079 116 L HA -0.264 4.072 4.340 -0.006 0.000 0.210 116 L C 2.425 179.005 176.870 -0.482 0.000 1.081 116 L CA 1.325 55.695 54.840 -0.784 0.000 0.752 116 L CB -0.629 41.043 42.059 -0.644 0.000 0.896 116 L HN 0.311 nan 8.230 nan 0.000 0.433 117 L N -0.407 120.607 121.223 -0.347 0.000 2.551 117 L HA -0.112 4.225 4.340 -0.006 0.000 0.228 117 L C 2.202 178.960 176.870 -0.185 0.000 1.153 117 L CA 1.226 55.926 54.840 -0.232 0.000 0.851 117 L CB -0.457 41.490 42.059 -0.187 0.000 0.959 117 L HN 0.440 nan 8.230 nan 0.000 0.451 118 T N -5.359 109.066 114.554 -0.216 0.000 3.054 118 T HA 0.137 4.483 4.350 -0.006 0.000 0.255 118 T C 0.652 175.263 174.700 -0.149 0.000 1.035 118 T CA -0.332 61.688 62.100 -0.134 0.000 0.941 118 T CB 0.186 69.025 68.868 -0.048 0.000 1.026 118 T HN -0.021 nan 8.240 nan 0.000 0.533 119 E N 2.399 122.450 120.200 -0.248 0.000 2.146 119 E HA 0.325 4.671 4.350 -0.006 0.000 0.282 119 E C 0.465 176.990 176.600 -0.125 0.000 0.989 119 E CA -0.017 56.266 56.400 -0.194 0.000 0.799 119 E CB 1.763 31.276 29.700 -0.312 0.000 1.088 119 E HN 0.530 nan 8.360 nan 0.000 0.397 120 T N -0.175 114.338 114.554 -0.069 0.000 3.058 120 T HA 0.187 4.533 4.350 -0.006 0.000 0.278 120 T C 0.423 175.108 174.700 -0.026 0.000 0.974 120 T CA -0.328 61.743 62.100 -0.048 0.000 0.893 120 T CB 0.481 69.326 68.868 -0.038 0.000 1.138 120 T HN 0.199 nan 8.240 nan 0.000 0.529 121 K N 2.171 122.562 120.400 -0.015 0.000 2.668 121 K HA 0.494 4.811 4.320 -0.006 0.000 0.246 121 K C -3.284 173.323 176.600 0.012 0.000 0.976 121 K CA -2.018 54.269 56.287 0.001 0.000 0.902 121 K CB 1.881 34.386 32.500 0.007 0.000 1.172 121 K HN -0.071 nan 8.250 nan 0.000 0.452 122 P HA -0.022 nan 4.420 nan 0.000 0.264 122 P C -0.414 176.904 177.300 0.030 0.000 1.193 122 P CA 0.052 63.168 63.100 0.026 0.000 0.763 122 P CB 0.814 32.527 31.700 0.022 0.000 0.810 123 T N 0.000 114.579 114.554 0.041 0.000 3.816 123 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 123 T CA 0.000 62.124 62.100 0.040 0.000 1.349 123 T CB 0.000 68.897 68.868 0.049 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658