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 2pih_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLYSKKDIVQ QARNLAKXIS ETEEVDFFKR AEAQINENDK VSTIVNQIKA DATA SEQUENCE LQKQAVNLKH YEKHEALKQV EAKIDALQEE LEEIPVIQEF RDSQXEVNDL DATA SEQUENCE LQLVAHTISN QVTNEIITST GGD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.597 174.700 -0.172 0.000 1.109 2 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 2 T CB 0.000 68.807 68.868 -0.101 0.000 0.612 3 L N 1.938 123.091 121.223 -0.117 0.000 2.464 3 L HA 0.442 4.781 4.340 -0.002 0.000 0.264 3 L C 0.098 176.893 176.870 -0.124 0.000 1.199 3 L CA -0.972 53.805 54.840 -0.105 0.000 0.818 3 L CB 0.189 42.241 42.059 -0.011 0.000 1.102 3 L HN 0.655 nan 8.230 nan 0.000 0.473 4 Y N 0.272 120.571 120.300 -0.001 0.000 2.425 4 Y HA 0.101 4.651 4.550 -0.001 0.000 0.331 4 Y C 0.965 176.864 175.900 -0.002 0.000 1.157 4 Y CA -0.125 57.974 58.100 -0.002 0.000 1.372 4 Y CB 0.875 39.334 38.460 -0.002 0.000 1.253 4 Y HN 0.590 nan 8.280 nan 0.000 0.536 5 S N 1.912 117.705 115.700 0.155 0.000 2.632 5 S HA 0.274 4.743 4.470 -0.002 0.000 0.271 5 S C 0.908 175.556 174.600 0.081 0.000 1.260 5 S CA -0.905 57.347 58.200 0.086 0.000 1.010 5 S CB 1.389 64.621 63.200 0.055 0.000 0.965 5 S HN 0.759 nan 8.310 nan 0.000 0.534 6 K N 0.842 121.271 120.400 0.049 0.000 2.113 6 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 6 K C 2.113 178.728 176.600 0.025 0.000 1.047 6 K CA 1.693 57.998 56.287 0.031 0.000 0.928 6 K CB -0.240 32.271 32.500 0.019 0.000 0.716 6 K HN 0.686 nan 8.250 nan 0.000 0.446 7 K N 0.974 121.391 120.400 0.030 0.000 2.057 7 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 7 K C 1.410 178.029 176.600 0.031 0.000 1.049 7 K CA 1.838 58.140 56.287 0.024 0.000 0.931 7 K CB 0.076 32.591 32.500 0.024 0.000 0.714 7 K HN 0.081 nan 8.250 nan 0.000 0.440 8 D N 0.976 121.411 120.400 0.059 0.000 2.097 8 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 8 D C 1.959 178.267 176.300 0.013 0.000 0.989 8 D CA 0.998 55.045 54.000 0.078 0.000 0.827 8 D CB -0.130 40.794 40.800 0.208 0.000 0.966 8 D HN 0.197 nan 8.370 nan 0.000 0.456 9 I N 1.048 121.615 120.570 -0.005 0.000 2.208 9 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 9 I C 2.609 178.699 176.117 -0.044 0.000 1.097 9 I CA 0.660 61.924 61.300 -0.060 0.000 1.363 9 I CB -1.206 36.768 38.000 -0.043 0.000 1.051 9 I HN -0.086 nan 8.210 nan 0.000 0.413 10 V N 0.778 120.679 119.914 -0.021 0.000 2.295 10 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 10 V C 2.603 178.684 176.094 -0.021 0.000 1.049 10 V CA 1.670 63.958 62.300 -0.020 0.000 1.024 10 V CB -0.790 31.027 31.823 -0.010 0.000 0.648 10 V HN 0.476 nan 8.190 nan 0.000 0.447 11 Q N -0.457 119.335 119.800 -0.014 0.000 2.084 11 Q HA -0.283 4.056 4.340 -0.002 0.000 0.202 11 Q C 2.348 178.333 176.000 -0.025 0.000 0.978 11 Q CA 1.847 57.642 55.803 -0.012 0.000 0.844 11 Q CB -0.240 28.498 28.738 0.001 0.000 0.898 11 Q HN 0.702 nan 8.270 nan 0.000 0.426 12 Q N 0.088 119.863 119.800 -0.042 0.000 2.170 12 Q HA -0.111 4.228 4.340 -0.002 0.000 0.203 12 Q C 2.058 178.023 176.000 -0.058 0.000 0.976 12 Q CA 1.218 56.984 55.803 -0.062 0.000 0.858 12 Q CB -0.158 28.510 28.738 -0.116 0.000 0.907 12 Q HN 0.367 nan 8.270 nan 0.000 0.433 13 A N 1.199 123.987 122.820 -0.054 0.000 1.930 13 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 13 A C 1.955 179.515 177.584 -0.039 0.000 1.175 13 A CA 1.060 53.068 52.037 -0.048 0.000 0.627 13 A CB -0.262 18.711 19.000 -0.045 0.000 0.815 13 A HN 0.192 nan 8.150 nan 0.000 0.443 14 R N -0.300 120.180 120.500 -0.033 0.000 2.115 14 R HA -0.069 4.270 4.340 -0.002 0.000 0.230 14 R C 1.639 177.924 176.300 -0.026 0.000 1.111 14 R CA 1.237 57.321 56.100 -0.027 0.000 0.976 14 R CB -0.295 29.992 30.300 -0.020 0.000 0.870 14 R HN 0.483 nan 8.270 nan 0.000 0.445 15 N N 1.014 119.698 118.700 -0.026 0.000 2.188 15 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 15 N C 1.768 177.263 175.510 -0.026 0.000 1.018 15 N CA 0.788 53.824 53.050 -0.023 0.000 0.858 15 N CB -0.115 38.359 38.487 -0.023 0.000 0.989 15 N HN 0.204 nan 8.380 nan 0.000 0.426 16 L N 0.859 122.062 121.223 -0.033 0.000 2.017 16 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 16 L C 2.122 178.972 176.870 -0.032 0.000 1.073 16 L CA 1.249 56.069 54.840 -0.033 0.000 0.745 16 L CB -0.418 41.617 42.059 -0.040 0.000 0.894 16 L HN 0.091 nan 8.230 nan 0.000 0.432 17 A N -0.058 122.741 122.820 -0.035 0.000 1.940 17 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 17 A C 1.461 179.025 177.584 -0.034 0.000 1.176 17 A CA 1.032 53.045 52.037 -0.039 0.000 0.631 17 A CB -0.323 18.652 19.000 -0.041 0.000 0.814 17 A HN 0.401 nan 8.150 nan 0.000 0.446 21 S N 0.828 116.510 115.700 -0.030 0.000 2.555 21 S HA 0.035 4.504 4.470 -0.002 0.000 0.230 21 S C 0.817 175.417 174.600 -0.001 0.000 0.978 21 S CA 0.863 59.047 58.200 -0.027 0.000 0.934 21 S CB -0.314 62.869 63.200 -0.028 0.000 0.766 21 S HN 0.476 nan 8.310 nan 0.000 0.533 22 E N 2.096 122.297 120.200 0.003 0.000 2.723 22 E HA 0.174 4.523 4.350 -0.002 0.000 0.219 22 E C -0.261 176.350 176.600 0.019 0.000 1.060 22 E CA -0.251 56.158 56.400 0.014 0.000 1.291 22 E CB 0.769 30.475 29.700 0.010 0.000 1.265 22 E HN 0.686 nan 8.360 nan 0.000 0.438 23 T N -3.415 111.153 114.554 0.023 0.000 2.949 23 T HA 0.277 4.626 4.350 -0.002 0.000 0.287 23 T C 1.038 175.770 174.700 0.053 0.000 1.034 23 T CA -0.798 61.320 62.100 0.029 0.000 1.018 23 T CB 1.776 70.657 68.868 0.022 0.000 1.135 23 T HN -0.045 nan 8.240 nan 0.000 0.532 24 E N 0.237 120.470 120.200 0.055 0.000 2.153 24 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 24 E C 1.773 178.456 176.600 0.137 0.000 0.988 24 E CA 1.100 57.545 56.400 0.075 0.000 0.811 24 E CB -0.062 29.666 29.700 0.045 0.000 0.746 24 E HN 0.689 nan 8.360 nan 0.000 0.466 25 E N 0.392 120.667 120.200 0.125 0.000 2.038 25 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 25 E C 2.118 178.827 176.600 0.180 0.000 1.000 25 E CA 1.043 57.545 56.400 0.169 0.000 0.803 25 E CB -0.250 29.504 29.700 0.091 0.000 0.750 25 E HN 0.040 nan 8.360 nan 0.000 0.448 26 V N 1.019 120.993 119.914 0.101 0.000 2.626 26 V HA -0.206 3.913 4.120 -0.002 0.000 0.252 26 V C 1.775 177.978 176.094 0.181 0.000 1.067 26 V CA 1.846 64.198 62.300 0.085 0.000 1.081 26 V CB -0.450 31.370 31.823 -0.005 0.000 0.686 26 V HN 0.243 nan 8.190 nan 0.000 0.468 27 D N -0.342 120.160 120.400 0.170 0.000 2.144 27 D HA -0.211 4.429 4.640 -0.002 0.000 0.200 27 D C 1.952 178.413 176.300 0.269 0.000 0.978 27 D CA 1.281 55.387 54.000 0.177 0.000 0.833 27 D CB -0.152 40.724 40.800 0.127 0.000 0.961 27 D HN 0.476 nan 8.370 nan 0.000 0.470 28 F N -0.532 119.480 119.950 0.103 0.000 2.113 28 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 28 F C 1.940 177.823 175.800 0.138 0.000 1.103 28 F CA 0.642 58.698 58.000 0.095 0.000 1.248 28 F CB -0.196 38.848 39.000 0.074 0.000 0.999 28 F HN -0.009 nan 8.300 nan 0.000 0.475 29 F N 1.904 121.819 119.950 -0.058 0.000 2.134 29 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 29 F C 2.215 178.026 175.800 0.018 0.000 1.097 29 F CA 1.844 59.742 58.000 -0.171 0.000 1.264 29 F CB -0.533 38.384 39.000 -0.138 0.000 1.001 29 F HN -0.170 nan 8.300 nan 0.000 0.479 30 K N 0.251 120.866 120.400 0.360 0.000 2.026 30 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 30 K C 2.182 178.848 176.600 0.111 0.000 1.048 30 K CA 1.842 58.279 56.287 0.249 0.000 0.929 30 K CB -0.281 32.351 32.500 0.220 0.000 0.713 30 K HN 0.409 nan 8.250 nan 0.000 0.439 31 R N 0.462 121.042 120.500 0.133 0.000 2.148 31 R HA 0.072 4.411 4.340 -0.002 0.000 0.223 31 R C 2.138 178.484 176.300 0.076 0.000 1.088 31 R CA 1.102 57.265 56.100 0.105 0.000 0.985 31 R CB -0.294 30.089 30.300 0.138 0.000 0.880 31 R HN 0.034 nan 8.270 nan 0.000 0.451 32 A N 1.701 124.558 122.820 0.062 0.000 1.897 32 A HA -0.161 4.158 4.320 -0.002 0.000 0.215 32 A C 2.117 179.669 177.584 -0.053 0.000 1.181 32 A CA 1.344 53.394 52.037 0.021 0.000 0.620 32 A CB -0.432 18.501 19.000 -0.112 0.000 0.821 32 A HN 0.547 nan 8.150 nan 0.000 0.443 33 E N -0.032 120.085 120.200 -0.138 0.000 2.077 33 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 33 E C 2.119 178.606 176.600 -0.188 0.000 0.989 33 E CA 0.990 57.222 56.400 -0.280 0.000 0.800 33 E CB -0.244 29.301 29.700 -0.259 0.000 0.746 33 E HN 0.529 nan 8.360 nan 0.000 0.452 34 A N 0.876 123.646 122.820 -0.082 0.000 1.940 34 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 34 A C 2.129 179.676 177.584 -0.061 0.000 1.176 34 A CA 1.377 53.383 52.037 -0.052 0.000 0.631 34 A CB -0.423 18.573 19.000 -0.007 0.000 0.814 34 A HN 0.257 nan 8.150 nan 0.000 0.446 35 Q N -0.169 119.600 119.800 -0.052 0.000 2.167 35 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 35 Q C 2.134 178.087 176.000 -0.079 0.000 0.970 35 Q CA 1.638 57.416 55.803 -0.043 0.000 0.855 35 Q CB -0.519 28.215 28.738 -0.007 0.000 0.911 35 Q HN 0.975 nan 8.270 nan 0.000 0.438 36 I N -2.376 118.108 120.570 -0.144 0.000 2.761 36 I HA -0.034 4.135 4.170 -0.002 0.000 0.261 36 I C 1.186 177.202 176.117 -0.169 0.000 1.198 36 I CA 0.760 61.951 61.300 -0.181 0.000 1.482 36 I CB -0.230 37.578 38.000 -0.321 0.000 1.100 36 I HN -0.100 nan 8.210 nan 0.000 0.445 37 N N 1.659 120.263 118.700 -0.161 0.000 2.494 37 N HA -0.068 4.671 4.740 -0.002 0.000 0.182 37 N C 1.253 176.716 175.510 -0.079 0.000 1.076 37 N CA 0.941 53.917 53.050 -0.122 0.000 0.908 37 N CB 0.093 38.514 38.487 -0.109 0.000 0.967 37 N HN 0.644 nan 8.380 nan 0.000 0.449 38 E N -0.414 119.745 120.200 -0.068 0.000 2.447 38 E HA 0.076 4.426 4.350 -0.002 0.000 0.204 38 E C 0.167 176.742 176.600 -0.040 0.000 0.977 38 E CA -0.314 56.058 56.400 -0.045 0.000 0.950 38 E CB 0.461 30.141 29.700 -0.034 0.000 0.975 38 E HN 0.165 nan 8.360 nan 0.000 0.496 39 N N 2.001 120.672 118.700 -0.048 0.000 2.468 39 N HA -0.074 4.665 4.740 -0.002 0.000 0.265 39 N C 0.100 175.588 175.510 -0.036 0.000 1.199 39 N CA 0.350 53.377 53.050 -0.039 0.000 0.928 39 N CB 0.904 39.366 38.487 -0.042 0.000 1.059 39 N HN 0.041 nan 8.380 nan 0.000 0.467 40 D N 3.391 123.775 120.400 -0.026 0.000 2.117 40 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 40 D C 1.431 177.717 176.300 -0.023 0.000 0.982 40 D CA 1.163 55.148 54.000 -0.024 0.000 0.828 40 D CB 0.278 41.068 40.800 -0.017 0.000 0.967 40 D HN 0.635 nan 8.370 nan 0.000 0.464 41 K N 0.796 121.184 120.400 -0.021 0.000 2.057 41 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 41 K C 2.063 178.649 176.600 -0.024 0.000 1.049 41 K CA 0.740 57.016 56.287 -0.018 0.000 0.931 41 K CB 0.074 32.566 32.500 -0.014 0.000 0.714 41 K HN -0.080 nan 8.250 nan 0.000 0.440 42 V N 0.467 120.361 119.914 -0.033 0.000 2.407 42 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 42 V C 2.349 178.416 176.094 -0.045 0.000 1.055 42 V CA 2.025 64.299 62.300 -0.044 0.000 1.049 42 V CB -0.300 31.482 31.823 -0.068 0.000 0.662 42 V HN 0.433 nan 8.190 nan 0.000 0.455 43 S N -0.499 115.175 115.700 -0.043 0.000 2.368 43 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 43 S C 2.107 176.690 174.600 -0.029 0.000 1.029 43 S CA 2.249 60.426 58.200 -0.039 0.000 0.988 43 S CB -0.350 62.829 63.200 -0.036 0.000 0.838 43 S HN 0.668 nan 8.310 nan 0.000 0.462 44 T N 2.633 117.173 114.554 -0.024 0.000 2.674 44 T HA 0.003 4.352 4.350 -0.002 0.000 0.265 44 T C 1.736 176.426 174.700 -0.017 0.000 1.039 44 T CA 1.703 63.793 62.100 -0.018 0.000 1.150 44 T CB -0.417 68.442 68.868 -0.015 0.000 0.864 44 T HN 0.420 nan 8.240 nan 0.000 0.427 45 I N 0.761 121.321 120.570 -0.017 0.000 2.226 45 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 45 I C 2.472 178.579 176.117 -0.016 0.000 1.100 45 I CA 0.864 62.156 61.300 -0.014 0.000 1.374 45 I CB -0.487 37.505 38.000 -0.013 0.000 1.057 45 I HN 0.077 nan 8.210 nan 0.000 0.413 46 V N 1.370 121.270 119.914 -0.023 0.000 2.407 46 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 46 V C 2.158 178.241 176.094 -0.018 0.000 1.055 46 V CA 1.792 64.078 62.300 -0.024 0.000 1.049 46 V CB -0.806 30.996 31.823 -0.036 0.000 0.662 46 V HN 0.460 nan 8.190 nan 0.000 0.455 47 N N -0.057 118.632 118.700 -0.018 0.000 2.171 47 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 47 N C 1.928 177.431 175.510 -0.011 0.000 1.021 47 N CA 1.229 54.270 53.050 -0.015 0.000 0.854 47 N CB -0.289 38.188 38.487 -0.015 0.000 0.994 47 N HN 0.586 nan 8.380 nan 0.000 0.426 48 Q N 0.521 120.315 119.800 -0.010 0.000 2.084 48 Q HA -0.024 4.315 4.340 -0.002 0.000 0.202 48 Q C 2.140 178.138 176.000 -0.005 0.000 0.978 48 Q CA 0.889 56.688 55.803 -0.007 0.000 0.844 48 Q CB -0.081 28.653 28.738 -0.007 0.000 0.898 48 Q HN 0.400 nan 8.270 nan 0.000 0.426 49 I N 0.526 121.093 120.570 -0.005 0.000 2.179 49 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 49 I C 2.150 178.266 176.117 -0.001 0.000 1.088 49 I CA 1.020 62.319 61.300 -0.002 0.000 1.357 49 I CB -0.155 37.844 38.000 -0.002 0.000 1.051 49 I HN 0.088 nan 8.210 nan 0.000 0.409 50 K N 1.175 121.573 120.400 -0.004 0.000 2.009 50 K HA -0.158 4.161 4.320 -0.002 0.000 0.210 50 K C 2.168 178.767 176.600 -0.002 0.000 1.049 50 K CA 1.847 58.132 56.287 -0.003 0.000 0.929 50 K CB -0.732 31.764 32.500 -0.007 0.000 0.714 50 K HN 0.324 nan 8.250 nan 0.000 0.440 51 A N 0.511 123.329 122.820 -0.004 0.000 1.917 51 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 51 A C 2.216 179.800 177.584 -0.001 0.000 1.182 51 A CA 1.704 53.738 52.037 -0.004 0.000 0.633 51 A CB -0.795 18.201 19.000 -0.006 0.000 0.819 51 A HN 0.257 nan 8.150 nan 0.000 0.448 52 L N -0.951 120.273 121.223 0.001 0.000 2.141 52 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 52 L C 2.786 179.661 176.870 0.008 0.000 1.094 52 L CA 1.360 56.203 54.840 0.004 0.000 0.763 52 L CB -0.480 41.581 42.059 0.004 0.000 0.908 52 L HN 0.500 nan 8.230 nan 0.000 0.437 53 Q N -0.418 119.387 119.800 0.008 0.000 2.297 53 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 53 Q C 2.104 178.112 176.000 0.013 0.000 0.962 53 Q CA 0.829 56.639 55.803 0.012 0.000 0.879 53 Q CB 0.001 28.745 28.738 0.010 0.000 0.947 53 Q HN 0.344 nan 8.270 nan 0.000 0.462 54 K N 1.053 121.458 120.400 0.009 0.000 2.116 54 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 54 K C 1.770 178.379 176.600 0.014 0.000 1.052 54 K CA 1.020 57.312 56.287 0.009 0.000 0.952 54 K CB 0.237 32.739 32.500 0.003 0.000 0.729 54 K HN 0.279 nan 8.250 nan 0.000 0.446 55 Q N -0.151 119.656 119.800 0.012 0.000 2.123 55 Q HA -0.051 4.288 4.340 -0.002 0.000 0.199 55 Q C 2.108 178.124 176.000 0.028 0.000 0.966 55 Q CA 1.126 56.936 55.803 0.013 0.000 0.845 55 Q CB -0.111 28.629 28.738 0.003 0.000 0.907 55 Q HN 0.301 nan 8.270 nan 0.000 0.439 56 A N 0.868 123.705 122.820 0.028 0.000 1.883 56 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 56 A C 2.387 180.004 177.584 0.054 0.000 1.186 56 A CA 1.583 53.642 52.037 0.037 0.000 0.624 56 A CB -0.922 18.097 19.000 0.032 0.000 0.822 56 A HN 0.212 nan 8.150 nan 0.000 0.444 57 V N 0.621 120.564 119.914 0.049 0.000 2.392 57 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 57 V C 2.408 178.564 176.094 0.104 0.000 1.059 57 V CA 2.417 64.753 62.300 0.060 0.000 1.051 57 V CB -1.123 30.721 31.823 0.035 0.000 0.658 57 V HN 0.735 nan 8.190 nan 0.000 0.455 58 N N 0.036 118.800 118.700 0.106 0.000 2.106 58 N HA -0.095 4.645 4.740 -0.002 0.000 0.188 58 N C 1.685 177.349 175.510 0.257 0.000 1.029 58 N CA 1.396 54.558 53.050 0.187 0.000 0.848 58 N CB -0.235 38.310 38.487 0.096 0.000 1.007 58 N HN 0.409 nan 8.380 nan 0.000 0.423 59 L N 0.666 121.968 121.223 0.130 0.000 2.083 59 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 59 L C 2.238 179.161 176.870 0.089 0.000 1.083 59 L CA 1.314 56.211 54.840 0.095 0.000 0.752 59 L CB -0.559 41.523 42.059 0.038 0.000 0.899 59 L HN 0.382 nan 8.230 nan 0.000 0.433 60 K N -0.932 119.525 120.400 0.095 0.000 2.155 60 K HA -0.223 4.096 4.320 -0.002 0.000 0.203 60 K C 2.003 178.645 176.600 0.070 0.000 1.052 60 K CA 1.418 57.745 56.287 0.068 0.000 0.948 60 K CB -0.502 32.048 32.500 0.083 0.000 0.728 60 K HN 0.235 nan 8.250 nan 0.000 0.448 61 H N 0.735 119.823 119.070 0.030 0.000 2.293 61 H HA -0.139 4.416 4.556 -0.002 0.000 0.300 61 H C 0.914 176.147 175.328 -0.159 0.000 1.082 61 H CA 1.803 57.814 56.048 -0.060 0.000 1.308 61 H CB -0.275 29.455 29.762 -0.054 0.000 1.375 61 H HN 0.263 nan 8.280 nan 0.000 0.495 62 Y N 1.165 121.403 120.300 -0.104 0.000 2.502 62 Y HA 0.077 4.628 4.550 0.001 0.000 0.295 62 Y C 0.294 176.078 175.900 -0.194 0.000 1.193 62 Y CA 0.710 58.710 58.100 -0.166 0.000 1.295 62 Y CB -0.308 38.116 38.460 -0.061 0.000 1.059 62 Y HN 0.337 nan 8.280 nan 0.000 0.514 63 E N -0.167 119.948 120.200 -0.141 0.000 2.360 63 E HA -0.238 4.112 4.350 -0.002 0.000 0.238 63 E C -0.528 175.739 176.600 -0.555 0.000 1.186 63 E CA 0.170 56.327 56.400 -0.405 0.000 0.719 63 E CB -1.005 28.525 29.700 -0.283 0.000 1.236 63 E HN 0.324 nan 8.360 nan 0.000 0.386 64 K N 1.022 121.253 120.400 -0.283 0.000 2.333 64 K HA 0.093 4.412 4.320 -0.002 0.000 0.241 64 K C 0.849 177.361 176.600 -0.147 0.000 1.193 64 K CA -0.206 55.979 56.287 -0.169 0.000 1.142 64 K CB 0.167 32.636 32.500 -0.052 0.000 1.731 64 K HN 0.289 nan 8.250 nan 0.000 0.344 65 H N 1.308 120.395 119.070 0.029 0.000 2.289 65 H HA -0.138 4.417 4.556 -0.002 0.000 0.296 65 H C 1.381 176.720 175.328 0.018 0.000 1.091 65 H CA 1.364 57.425 56.048 0.022 0.000 1.274 65 H CB 0.383 30.154 29.762 0.015 0.000 1.364 65 H HN 0.417 nan 8.280 nan 0.000 0.490 66 E N 0.774 121.056 120.200 0.135 0.000 2.058 66 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 66 E C 2.447 179.075 176.600 0.047 0.000 0.997 66 E CA 1.014 57.459 56.400 0.076 0.000 0.801 66 E CB -0.342 29.391 29.700 0.055 0.000 0.746 66 E HN 0.448 nan 8.360 nan 0.000 0.450 67 A N 1.237 124.076 122.820 0.030 0.000 1.933 67 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 67 A C 2.229 179.826 177.584 0.022 0.000 1.175 67 A CA 1.107 53.153 52.037 0.015 0.000 0.628 67 A CB -0.503 18.496 19.000 -0.002 0.000 0.814 67 A HN 0.224 nan 8.150 nan 0.000 0.444 68 L N -0.079 121.164 121.223 0.034 0.000 2.046 68 L HA -0.126 4.214 4.340 -0.002 0.000 0.208 68 L C 2.142 179.038 176.870 0.042 0.000 1.077 68 L CA 2.227 57.092 54.840 0.042 0.000 0.747 68 L CB -0.603 41.494 42.059 0.064 0.000 0.896 68 L HN 0.340 nan 8.230 nan 0.000 0.432 69 K N -1.017 119.412 120.400 0.049 0.000 2.103 69 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 69 K C 2.116 178.732 176.600 0.027 0.000 1.048 69 K CA 1.554 57.865 56.287 0.039 0.000 0.930 69 K CB -0.143 32.380 32.500 0.040 0.000 0.716 69 K HN 0.397 nan 8.250 nan 0.000 0.444 70 Q N 0.232 120.045 119.800 0.023 0.000 2.079 70 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 70 Q C 2.290 178.298 176.000 0.014 0.000 0.974 70 Q CA 1.073 56.885 55.803 0.016 0.000 0.840 70 Q CB -0.377 28.369 28.738 0.012 0.000 0.898 70 Q HN 0.142 nan 8.270 nan 0.000 0.430 71 V N 1.658 121.581 119.914 0.016 0.000 2.407 71 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 71 V C 2.064 178.167 176.094 0.016 0.000 1.055 71 V CA 1.775 64.084 62.300 0.014 0.000 1.049 71 V CB -0.442 31.390 31.823 0.015 0.000 0.662 71 V HN 0.402 nan 8.190 nan 0.000 0.455 72 E N 0.201 120.414 120.200 0.020 0.000 2.152 72 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 72 E C 2.318 178.928 176.600 0.016 0.000 0.983 72 E CA 1.131 57.543 56.400 0.020 0.000 0.818 72 E CB -0.271 29.444 29.700 0.025 0.000 0.758 72 E HN 0.613 nan 8.360 nan 0.000 0.467 73 A N 1.865 124.694 122.820 0.015 0.000 1.898 73 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 73 A C 1.963 179.553 177.584 0.010 0.000 1.181 73 A CA 1.253 53.298 52.037 0.012 0.000 0.620 73 A CB -0.212 18.795 19.000 0.012 0.000 0.819 73 A HN 0.028 nan 8.150 nan 0.000 0.442 74 K N -0.468 119.938 120.400 0.009 0.000 2.057 74 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 74 K C 1.784 178.388 176.600 0.007 0.000 1.049 74 K CA 1.468 57.759 56.287 0.007 0.000 0.931 74 K CB -0.342 32.161 32.500 0.006 0.000 0.714 74 K HN 0.519 nan 8.250 nan 0.000 0.440 75 I N 1.470 122.046 120.570 0.009 0.000 2.226 75 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 75 I C 1.685 177.808 176.117 0.009 0.000 1.100 75 I CA 1.192 62.497 61.300 0.009 0.000 1.374 75 I CB -0.238 37.769 38.000 0.011 0.000 1.057 75 I HN 0.150 nan 8.210 nan 0.000 0.413 76 D N 1.096 121.503 120.400 0.011 0.000 2.117 76 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 76 D C 2.256 178.562 176.300 0.009 0.000 0.987 76 D CA 1.562 55.569 54.000 0.011 0.000 0.829 76 D CB -0.236 40.571 40.800 0.011 0.000 0.961 76 D HN 0.347 nan 8.370 nan 0.000 0.460 77 A N 0.770 123.595 122.820 0.008 0.000 1.883 77 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 77 A C 2.415 180.003 177.584 0.006 0.000 1.186 77 A CA 1.045 53.086 52.037 0.007 0.000 0.624 77 A CB -0.833 18.171 19.000 0.006 0.000 0.822 77 A HN 0.201 nan 8.150 nan 0.000 0.444 78 L N -0.885 120.342 121.223 0.005 0.000 2.093 78 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 78 L C 2.923 179.796 176.870 0.005 0.000 1.085 78 L CA 1.443 56.285 54.840 0.003 0.000 0.755 78 L CB -0.515 41.545 42.059 0.002 0.000 0.904 78 L HN 0.485 nan 8.230 nan 0.000 0.435 79 Q N -0.433 119.372 119.800 0.007 0.000 2.084 79 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 79 Q C 2.130 178.137 176.000 0.012 0.000 0.978 79 Q CA 1.196 57.005 55.803 0.010 0.000 0.844 79 Q CB -0.084 28.661 28.738 0.013 0.000 0.898 79 Q HN 0.408 nan 8.270 nan 0.000 0.426 80 E N 0.902 121.108 120.200 0.011 0.000 2.110 80 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 80 E C 1.751 178.357 176.600 0.011 0.000 0.988 80 E CA 0.916 57.323 56.400 0.012 0.000 0.804 80 E CB -0.120 29.587 29.700 0.011 0.000 0.745 80 E HN 0.458 nan 8.360 nan 0.000 0.458 81 E N 0.576 120.781 120.200 0.008 0.000 2.110 81 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 81 E C 2.181 178.785 176.600 0.006 0.000 0.988 81 E CA 0.610 57.013 56.400 0.006 0.000 0.804 81 E CB -0.062 29.640 29.700 0.004 0.000 0.745 81 E HN 0.085 nan 8.360 nan 0.000 0.458 82 L N 1.632 122.859 121.223 0.006 0.000 2.012 82 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 82 L C 2.047 178.925 176.870 0.013 0.000 1.073 82 L CA 1.867 56.710 54.840 0.005 0.000 0.748 82 L CB -0.311 41.750 42.059 0.004 0.000 0.891 82 L HN 0.093 nan 8.230 nan 0.000 0.431 83 E N -0.285 119.927 120.200 0.019 0.000 2.268 83 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 83 E C 1.986 178.601 176.600 0.024 0.000 0.995 83 E CA 0.644 57.060 56.400 0.027 0.000 0.836 83 E CB -0.179 29.536 29.700 0.026 0.000 0.763 83 E HN 0.605 nan 8.360 nan 0.000 0.491 84 E N 0.335 120.545 120.200 0.018 0.000 2.285 84 E HA 0.012 4.361 4.350 -0.002 0.000 0.194 84 E C 0.868 177.478 176.600 0.017 0.000 0.997 84 E CA 0.025 56.435 56.400 0.017 0.000 0.845 84 E CB 0.108 29.815 29.700 0.012 0.000 0.782 84 E HN 0.325 nan 8.360 nan 0.000 0.491 85 I N 2.846 123.425 120.570 0.015 0.000 2.598 85 I HA -0.061 4.108 4.170 -0.002 0.000 0.284 85 I C -1.381 174.750 176.117 0.022 0.000 1.140 85 I CA -1.284 60.024 61.300 0.013 0.000 1.420 85 I CB 0.375 38.378 38.000 0.004 0.000 1.387 85 I HN -0.181 nan 8.210 nan 0.000 0.553 86 P HA -0.251 nan 4.420 nan 0.000 0.216 86 P C 1.714 179.040 177.300 0.043 0.000 1.167 86 P CA 1.554 64.673 63.100 0.032 0.000 0.914 86 P CB -0.018 31.698 31.700 0.025 0.000 0.793 87 V N -3.504 116.429 119.914 0.031 0.000 2.594 87 V HA -0.186 3.933 4.120 -0.002 0.000 0.253 87 V C 2.083 178.206 176.094 0.049 0.000 1.069 87 V CA 1.700 64.020 62.300 0.034 0.000 1.082 87 V CB -1.449 30.374 31.823 0.000 0.000 0.680 87 V HN 0.006 nan 8.190 nan 0.000 0.469 88 I N 0.394 120.990 120.570 0.042 0.000 2.333 88 I HA -0.131 4.038 4.170 -0.002 0.000 0.246 88 I C 2.825 179.004 176.117 0.104 0.000 1.106 88 I CA 1.485 62.830 61.300 0.075 0.000 1.411 88 I CB -1.244 36.783 38.000 0.044 0.000 1.082 88 I HN 0.416 nan 8.210 nan 0.000 0.420 89 Q N 0.353 120.195 119.800 0.070 0.000 2.096 89 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 89 Q C 2.073 178.115 176.000 0.071 0.000 0.982 89 Q CA 1.251 57.091 55.803 0.061 0.000 0.850 89 Q CB -0.007 28.763 28.738 0.053 0.000 0.901 89 Q HN 0.428 nan 8.270 nan 0.000 0.422 90 E N 0.191 120.449 120.200 0.097 0.000 2.077 90 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 90 E C 1.695 178.291 176.600 -0.008 0.000 0.989 90 E CA 0.774 57.255 56.400 0.135 0.000 0.800 90 E CB -0.291 29.520 29.700 0.185 0.000 0.746 90 E HN 0.283 nan 8.360 nan 0.000 0.452 91 F N 2.324 122.180 119.950 -0.156 0.000 2.102 91 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 91 F C 2.162 177.824 175.800 -0.229 0.000 1.105 91 F CA 1.369 59.203 58.000 -0.277 0.000 1.239 91 F CB 0.019 38.877 39.000 -0.235 0.000 0.991 91 F HN -0.117 nan 8.300 nan 0.000 0.474 92 R N 0.709 121.099 120.500 -0.183 0.000 2.081 92 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 92 R C 1.846 178.018 176.300 -0.213 0.000 1.131 92 R CA 1.553 57.524 56.100 -0.215 0.000 0.960 92 R CB -1.399 28.873 30.300 -0.048 0.000 0.856 92 R HN 0.329 nan 8.270 nan 0.000 0.436 93 D N 0.179 120.497 120.400 -0.136 0.000 2.144 93 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 93 D C 1.901 178.097 176.300 -0.174 0.000 0.978 93 D CA 1.764 55.734 54.000 -0.050 0.000 0.833 93 D CB -0.154 40.727 40.800 0.135 0.000 0.961 93 D HN 0.262 nan 8.370 nan 0.000 0.470 94 S N -0.312 115.036 115.700 -0.585 0.000 2.387 94 S HA -0.092 4.377 4.470 -0.002 0.000 0.226 94 S C 1.225 175.643 174.600 -0.303 0.000 1.026 94 S CA 0.262 57.962 58.200 -0.832 0.000 0.972 94 S CB -0.249 62.100 63.200 -1.418 0.000 0.814 94 S HN 0.205 nan 8.310 nan 0.000 0.477 98 V N 2.052 121.952 119.914 -0.023 0.000 2.358 98 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 98 V C 1.735 177.780 176.094 -0.080 0.000 1.047 98 V CA 2.337 64.593 62.300 -0.073 0.000 1.035 98 V CB -0.662 31.054 31.823 -0.179 0.000 0.658 98 V HN 0.246 nan 8.190 nan 0.000 0.452 99 N N 0.043 118.699 118.700 -0.074 0.000 2.188 99 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 99 N C 1.430 176.915 175.510 -0.042 0.000 1.018 99 N CA 1.264 54.276 53.050 -0.064 0.000 0.858 99 N CB -0.111 38.343 38.487 -0.055 0.000 0.989 99 N HN 0.456 nan 8.380 nan 0.000 0.426 100 D N 0.742 121.129 120.400 -0.021 0.000 2.149 100 D HA -0.088 4.551 4.640 -0.002 0.000 0.201 100 D C 1.925 178.225 176.300 -0.001 0.000 0.972 100 D CA 0.400 54.400 54.000 -0.000 0.000 0.835 100 D CB -0.192 40.618 40.800 0.015 0.000 0.966 100 D HN 0.134 nan 8.370 nan 0.000 0.476 101 L N 0.627 121.844 121.223 -0.010 0.000 2.056 101 L HA -0.073 4.266 4.340 -0.002 0.000 0.207 101 L C 2.062 178.914 176.870 -0.031 0.000 1.078 101 L CA 1.393 56.226 54.840 -0.012 0.000 0.749 101 L CB -0.625 41.426 42.059 -0.014 0.000 0.901 101 L HN 0.000 nan 8.230 nan 0.000 0.433 102 L N -0.797 120.394 121.223 -0.053 0.000 2.046 102 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 102 L C 2.687 179.501 176.870 -0.093 0.000 1.077 102 L CA 1.743 56.539 54.840 -0.073 0.000 0.747 102 L CB -0.584 41.424 42.059 -0.085 0.000 0.896 102 L HN 0.482 nan 8.230 nan 0.000 0.432 103 Q N 0.040 119.784 119.800 -0.093 0.000 2.119 103 Q HA -0.242 4.097 4.340 -0.002 0.000 0.201 103 Q C 2.253 178.157 176.000 -0.159 0.000 0.972 103 Q CA 1.359 57.059 55.803 -0.171 0.000 0.847 103 Q CB -0.025 28.660 28.738 -0.089 0.000 0.903 103 Q HN 0.371 nan 8.270 nan 0.000 0.433 104 L N -0.078 121.143 121.223 -0.004 0.000 2.046 104 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 104 L C 2.071 178.955 176.870 0.024 0.000 1.077 104 L CA 1.512 56.394 54.840 0.069 0.000 0.747 104 L CB -0.715 41.374 42.059 0.050 0.000 0.896 104 L HN 0.068 nan 8.230 nan 0.000 0.432 105 V N 0.307 120.207 119.914 -0.024 0.000 2.295 105 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 105 V C 2.851 178.917 176.094 -0.047 0.000 1.049 105 V CA 1.708 63.989 62.300 -0.031 0.000 1.024 105 V CB -1.363 30.434 31.823 -0.043 0.000 0.648 105 V HN 0.643 nan 8.190 nan 0.000 0.447 106 A N -1.076 121.678 122.820 -0.109 0.000 1.902 106 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 106 A C 2.106 179.630 177.584 -0.101 0.000 1.181 106 A CA 1.899 53.850 52.037 -0.143 0.000 0.623 106 A CB -0.748 18.109 19.000 -0.238 0.000 0.818 106 A HN 0.663 nan 8.150 nan 0.000 0.443 107 H N -0.240 118.822 119.070 -0.015 0.000 2.357 107 H HA -0.069 4.486 4.556 -0.002 0.000 0.301 107 H C 2.365 177.686 175.328 -0.012 0.000 1.082 107 H CA 1.880 57.921 56.048 -0.012 0.000 1.342 107 H CB -0.860 28.896 29.762 -0.010 0.000 1.389 107 H HN 0.466 nan 8.280 nan 0.000 0.511 108 T N 1.516 116.137 114.554 0.111 0.000 2.708 108 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 108 T C 2.401 177.118 174.700 0.029 0.000 1.037 108 T CA 1.164 63.297 62.100 0.054 0.000 1.146 108 T CB -0.297 68.589 68.868 0.031 0.000 0.865 108 T HN 0.212 nan 8.240 nan 0.000 0.435 109 I N 0.898 121.475 120.570 0.012 0.000 2.179 109 I HA -0.190 3.979 4.170 -0.002 0.000 0.242 109 I C 2.826 178.947 176.117 0.007 0.000 1.088 109 I CA 1.065 62.363 61.300 -0.003 0.000 1.357 109 I CB -0.451 37.536 38.000 -0.021 0.000 1.051 109 I HN 0.242 nan 8.210 nan 0.000 0.409 110 S N 1.083 116.795 115.700 0.020 0.000 2.356 110 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 110 S C 1.730 176.349 174.600 0.031 0.000 1.032 110 S CA 2.140 60.357 58.200 0.029 0.000 1.005 110 S CB -0.325 62.907 63.200 0.054 0.000 0.867 110 S HN 0.422 nan 8.310 nan 0.000 0.449 111 N N 0.685 119.409 118.700 0.039 0.000 2.270 111 N HA -0.018 4.721 4.740 -0.002 0.000 0.181 111 N C 1.760 177.280 175.510 0.015 0.000 1.016 111 N CA 0.981 54.046 53.050 0.026 0.000 0.870 111 N CB -0.314 38.188 38.487 0.025 0.000 0.979 111 N HN 0.383 nan 8.380 nan 0.000 0.431 112 Q N 0.374 120.182 119.800 0.013 0.000 2.137 112 Q HA 0.085 4.424 4.340 -0.002 0.000 0.198 112 Q C 1.675 177.678 176.000 0.006 0.000 0.960 112 Q CA 0.831 56.638 55.803 0.007 0.000 0.847 112 Q CB -0.183 28.557 28.738 0.003 0.000 0.915 112 Q HN 0.127 nan 8.270 nan 0.000 0.448 113 V N 0.049 119.966 119.914 0.005 0.000 2.295 113 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 113 V C 2.113 178.212 176.094 0.008 0.000 1.049 113 V CA 2.242 64.545 62.300 0.005 0.000 1.024 113 V CB -0.935 30.890 31.823 0.004 0.000 0.648 113 V HN 0.447 nan 8.190 nan 0.000 0.447 114 T N -0.107 114.452 114.554 0.009 0.000 2.720 114 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 114 T C 1.717 176.421 174.700 0.008 0.000 1.037 114 T CA 1.972 64.078 62.100 0.009 0.000 1.144 114 T CB -0.486 68.387 68.868 0.009 0.000 0.864 114 T HN 0.587 nan 8.240 nan 0.000 0.444 115 N N 0.237 118.941 118.700 0.007 0.000 2.084 115 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 115 N C 2.019 177.534 175.510 0.008 0.000 1.030 115 N CA 0.997 54.051 53.050 0.006 0.000 0.849 115 N CB -0.094 38.396 38.487 0.006 0.000 1.012 115 N HN 0.304 nan 8.380 nan 0.000 0.423 116 E N 1.153 121.359 120.200 0.009 0.000 2.077 116 E HA -0.068 4.281 4.350 -0.002 0.000 0.193 116 E C 1.829 178.437 176.600 0.012 0.000 0.989 116 E CA 0.790 57.196 56.400 0.011 0.000 0.800 116 E CB -0.017 29.691 29.700 0.013 0.000 0.746 116 E HN 0.331 nan 8.360 nan 0.000 0.452 117 I N -0.008 120.568 120.570 0.011 0.000 2.315 117 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 117 I C 2.062 178.184 176.117 0.009 0.000 1.117 117 I CA 0.799 62.106 61.300 0.011 0.000 1.404 117 I CB -0.185 37.821 38.000 0.010 0.000 1.071 117 I HN 0.159 nan 8.210 nan 0.000 0.419 118 I N 0.696 121.271 120.570 0.008 0.000 2.202 118 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 118 I C 2.779 178.900 176.117 0.006 0.000 1.091 118 I CA 2.031 63.335 61.300 0.006 0.000 1.368 118 I CB -0.575 37.428 38.000 0.005 0.000 1.058 118 I HN 0.371 nan 8.210 nan 0.000 0.410 119 T N -3.059 111.499 114.554 0.007 0.000 2.929 119 T HA -0.142 4.207 4.350 -0.002 0.000 0.271 119 T C 1.902 176.606 174.700 0.008 0.000 1.085 119 T CA 1.620 63.724 62.100 0.007 0.000 1.125 119 T CB -0.174 68.699 68.868 0.008 0.000 0.874 119 T HN 0.216 nan 8.240 nan 0.000 0.494 120 S N -0.120 115.586 115.700 0.009 0.000 2.441 120 S HA 0.080 4.549 4.470 -0.002 0.000 0.224 120 S C 1.926 176.531 174.600 0.008 0.000 1.043 120 S CA 1.003 59.209 58.200 0.009 0.000 0.948 120 S CB -0.297 62.911 63.200 0.012 0.000 0.810 120 S HN 0.688 nan 8.310 nan 0.000 0.504 121 T N -0.891 113.668 114.554 0.007 0.000 3.205 121 T HA 0.473 4.823 4.350 -0.002 0.000 0.238 121 T C 1.287 175.990 174.700 0.005 0.000 0.974 121 T CA 0.544 62.648 62.100 0.006 0.000 1.246 121 T CB 0.203 69.075 68.868 0.006 0.000 1.007 121 T HN 0.540 nan 8.240 nan 0.000 0.414 122 G N 0.625 109.428 108.800 0.005 0.000 2.227 122 G HA2 0.361 4.320 3.960 -0.002 0.000 0.168 122 G HA3 0.361 4.320 3.960 -0.002 0.000 0.168 122 G C 0.541 175.443 174.900 0.004 0.000 1.006 122 G CA -0.035 45.067 45.100 0.004 0.000 0.684 122 G HN 1.239 nan 8.290 nan 0.000 0.489 123 G N -0.085 108.717 108.800 0.004 0.000 2.758 123 G HA2 0.373 4.332 3.960 -0.002 0.000 0.686 123 G HA3 0.373 4.332 3.960 -0.002 0.000 0.686 123 G C -0.385 174.517 174.900 0.003 0.000 1.389 123 G CA 0.521 45.623 45.100 0.004 0.000 0.845 123 G HN 1.511 nan 8.290 nan 0.000 0.572 124 D N 0.000 120.402 120.400 0.003 0.000 6.856 124 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 124 D CA 0.000 54.002 54.000 0.003 0.000 0.868 124 D CB 0.000 40.802 40.800 0.003 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683