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 1m90_1_H DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.049 177.300 -0.419 0.000 1.155 1 P CA 0.000 62.775 63.100 -0.541 0.000 0.800 1 P CB 0.000 31.510 31.700 -0.316 0.000 0.726 2 V N -0.662 119.065 119.914 -0.312 0.000 2.951 2 V HA -0.019 4.101 4.120 0.000 0.000 0.255 2 V C 1.912 177.965 176.094 -0.068 0.000 1.088 2 V CA 1.744 63.974 62.300 -0.117 0.000 1.109 2 V CB -1.185 30.640 31.823 0.003 0.000 0.724 2 V HN 0.464 nan 8.190 nan 0.000 0.471 3 Y N -0.260 119.979 120.300 -0.102 0.000 2.457 3 Y HA 0.676 5.226 4.550 0.000 0.000 0.263 3 Y C 0.638 176.473 175.900 -0.108 0.000 1.164 3 Y CA -0.774 57.281 58.100 -0.074 0.000 1.274 3 Y CB -0.643 37.779 38.460 -0.064 0.000 1.097 3 Y HN 0.024 nan 8.280 nan 0.000 0.523 4 V N 3.042 122.601 119.914 -0.591 0.000 2.348 4 V HA 0.132 4.252 4.120 0.000 0.000 0.270 4 V C -0.169 175.759 176.094 -0.278 0.000 1.037 4 V CA -0.423 61.452 62.300 -0.708 0.000 0.872 4 V CB 1.177 32.344 31.823 -1.094 0.000 1.002 4 V HN 0.327 nan 8.190 nan 0.000 0.464 5 D N 3.844 124.209 120.400 -0.058 0.000 2.398 5 D HA 0.185 4.825 4.640 0.000 0.000 0.210 5 D C -0.098 176.309 176.300 0.179 0.000 1.094 5 D CA 0.645 54.689 54.000 0.074 0.000 0.839 5 D CB 0.821 41.744 40.800 0.205 0.000 0.963 5 D HN 0.546 nan 8.370 nan 0.000 0.506 6 F N -0.384 119.686 119.950 0.200 0.000 2.631 6 F HA 0.542 5.069 4.527 -0.000 0.000 0.308 6 F C -1.270 174.624 175.800 0.156 0.000 1.097 6 F CA -1.565 56.521 58.000 0.143 0.000 0.952 6 F CB 1.128 40.200 39.000 0.120 0.000 1.307 6 F HN -0.421 nan 8.300 nan 0.000 0.450 7 D N 1.465 122.074 120.400 0.347 0.000 2.193 7 D HA 0.532 5.172 4.640 0.000 0.000 0.244 7 D C -1.195 175.286 176.300 0.303 0.000 1.064 7 D CA -0.319 53.822 54.000 0.236 0.000 0.845 7 D CB 2.043 42.909 40.800 0.110 0.000 1.148 7 D HN 0.553 nan 8.370 nan 0.000 0.464 8 V N 6.032 126.120 119.914 0.290 0.000 2.364 8 V HA 0.322 4.442 4.120 0.000 0.000 0.272 8 V C -1.873 174.304 176.094 0.139 0.000 1.036 8 V CA -1.524 60.919 62.300 0.238 0.000 0.880 8 V CB 1.073 33.062 31.823 0.278 0.000 0.991 8 V HN 0.620 nan 8.190 nan 0.000 0.460 9 P HA 0.090 nan 4.420 nan 0.000 0.265 9 P C 0.876 178.216 177.300 0.066 0.000 1.193 9 P CA 0.206 63.346 63.100 0.067 0.000 0.765 9 P CB 0.859 32.586 31.700 0.046 0.000 0.823 10 A N 4.057 126.912 122.820 0.058 0.000 1.929 10 A HA -0.306 4.014 4.320 0.000 0.000 0.221 10 A C 1.827 179.445 177.584 0.057 0.000 1.211 10 A CA 2.264 54.335 52.037 0.057 0.000 0.657 10 A CB -1.218 17.808 19.000 0.044 0.000 0.827 10 A HN 0.573 nan 8.150 nan 0.000 0.462 11 D N -0.524 119.904 120.400 0.046 0.000 2.117 11 D HA -0.134 4.506 4.640 0.000 0.000 0.197 11 D C 1.970 178.298 176.300 0.047 0.000 0.987 11 D CA 1.263 55.288 54.000 0.041 0.000 0.829 11 D CB -0.337 40.481 40.800 0.030 0.000 0.961 11 D HN 0.494 nan 8.370 nan 0.000 0.460 12 L N 1.009 122.260 121.223 0.047 0.000 2.046 12 L HA -0.186 4.154 4.340 0.000 0.000 0.208 12 L C 2.525 179.437 176.870 0.071 0.000 1.077 12 L CA 1.343 56.210 54.840 0.045 0.000 0.747 12 L CB -0.148 41.932 42.059 0.035 0.000 0.896 12 L HN -0.008 nan 8.230 nan 0.000 0.432 13 E N -0.223 120.032 120.200 0.092 0.000 2.085 13 E HA -0.273 4.077 4.350 0.000 0.000 0.194 13 E C 1.624 178.303 176.600 0.132 0.000 0.994 13 E CA 1.670 58.147 56.400 0.128 0.000 0.801 13 E CB 0.024 29.802 29.700 0.130 0.000 0.743 13 E HN 0.529 nan 8.360 nan 0.000 0.453 14 D N 0.785 121.243 120.400 0.097 0.000 2.097 14 D HA -0.164 4.476 4.640 0.000 0.000 0.195 14 D C 1.605 177.959 176.300 0.089 0.000 0.989 14 D CA 1.186 55.238 54.000 0.086 0.000 0.827 14 D CB -0.287 40.550 40.800 0.062 0.000 0.966 14 D HN 0.271 nan 8.370 nan 0.000 0.456 15 D N 0.959 121.406 120.400 0.078 0.000 2.123 15 D HA -0.132 4.508 4.640 0.000 0.000 0.196 15 D C 2.070 178.436 176.300 0.110 0.000 0.992 15 D CA 1.164 55.207 54.000 0.073 0.000 0.833 15 D CB -0.270 40.560 40.800 0.050 0.000 0.954 15 D HN 0.118 nan 8.370 nan 0.000 0.455 16 A N 0.988 123.898 122.820 0.150 0.000 1.865 16 A HA -0.159 4.161 4.320 0.000 0.000 0.217 16 A C 2.478 180.283 177.584 0.369 0.000 1.191 16 A CA 1.121 53.325 52.037 0.278 0.000 0.623 16 A CB -0.932 18.229 19.000 0.268 0.000 0.826 16 A HN 0.199 nan 8.150 nan 0.000 0.444 17 L N -0.855 120.525 121.223 0.262 0.000 2.017 17 L HA -0.238 4.102 4.340 0.000 0.000 0.208 17 L C 2.668 179.564 176.870 0.044 0.000 1.073 17 L CA 1.813 56.719 54.840 0.111 0.000 0.745 17 L CB -0.688 41.431 42.059 0.099 0.000 0.894 17 L HN 0.494 nan 8.230 nan 0.000 0.432 18 E N 0.071 120.312 120.200 0.068 0.000 2.049 18 E HA -0.291 4.059 4.350 0.000 0.000 0.198 18 E C 2.286 178.907 176.600 0.034 0.000 1.007 18 E CA 1.385 57.810 56.400 0.042 0.000 0.809 18 E CB -0.245 29.483 29.700 0.048 0.000 0.749 18 E HN 0.521 nan 8.360 nan 0.000 0.450 19 A N 1.148 124.010 122.820 0.070 0.000 1.917 19 A HA -0.216 4.104 4.320 0.000 0.000 0.219 19 A C 2.187 179.794 177.584 0.039 0.000 1.182 19 A CA 1.414 53.496 52.037 0.074 0.000 0.633 19 A CB -0.675 18.404 19.000 0.131 0.000 0.819 19 A HN 0.252 nan 8.150 nan 0.000 0.448 20 L N 0.238 121.459 121.223 -0.003 0.000 2.042 20 L HA -0.191 4.149 4.340 0.000 0.000 0.210 20 L C 2.232 179.025 176.870 -0.128 0.000 1.076 20 L CA 2.507 57.248 54.840 -0.164 0.000 0.749 20 L CB -0.690 41.063 42.059 -0.510 0.000 0.893 20 L HN 0.556 nan 8.230 nan 0.000 0.432 21 E N -0.737 119.405 120.200 -0.096 0.000 2.077 21 E HA -0.199 4.151 4.350 0.000 0.000 0.193 21 E C 2.139 178.705 176.600 -0.057 0.000 0.989 21 E CA 1.760 58.108 56.400 -0.087 0.000 0.800 21 E CB -0.397 29.263 29.700 -0.068 0.000 0.746 21 E HN 0.593 nan 8.360 nan 0.000 0.452 22 V N -1.211 118.684 119.914 -0.031 0.000 2.970 22 V HA 0.020 4.140 4.120 0.000 0.000 0.260 22 V C 2.140 178.224 176.094 -0.017 0.000 1.100 22 V CA 1.343 63.633 62.300 -0.018 0.000 1.122 22 V CB -0.421 31.401 31.823 -0.002 0.000 0.721 22 V HN 0.179 nan 8.190 nan 0.000 0.483 23 A N 2.437 125.244 122.820 -0.022 0.000 1.929 23 A HA -0.111 4.209 4.320 0.000 0.000 0.216 23 A C 2.419 179.986 177.584 -0.028 0.000 1.176 23 A CA 1.633 53.661 52.037 -0.015 0.000 0.628 23 A CB -0.466 18.528 19.000 -0.010 0.000 0.816 23 A HN 0.753 nan 8.150 nan 0.000 0.444 24 R N -0.307 120.164 120.500 -0.049 0.000 2.115 24 R HA -0.041 4.299 4.340 0.000 0.000 0.230 24 R C 1.005 177.283 176.300 -0.037 0.000 1.111 24 R CA 1.562 57.632 56.100 -0.050 0.000 0.976 24 R CB -0.482 29.774 30.300 -0.073 0.000 0.870 24 R HN 0.382 nan 8.270 nan 0.000 0.445 25 D N 0.434 120.814 120.400 -0.034 0.000 2.149 25 D HA -0.029 4.611 4.640 0.000 0.000 0.206 25 D C 1.552 177.843 176.300 -0.016 0.000 0.967 25 D CA 1.621 55.605 54.000 -0.025 0.000 0.848 25 D CB -0.016 40.769 40.800 -0.025 0.000 0.998 25 D HN 0.242 nan 8.370 nan 0.000 0.474 26 T N -0.041 114.505 114.554 -0.013 0.000 2.939 26 T HA 0.162 4.512 4.350 0.000 0.000 0.254 26 T C 1.230 175.928 174.700 -0.004 0.000 1.041 26 T CA 0.857 62.953 62.100 -0.006 0.000 1.142 26 T CB 0.301 69.167 68.868 -0.003 0.000 0.874 26 T HN 0.143 nan 8.240 nan 0.000 0.452 27 G N 0.587 109.385 108.800 -0.004 0.000 3.175 27 G HA2 0.708 4.668 3.960 0.000 0.000 0.153 27 G HA3 0.708 4.668 3.960 0.000 0.000 0.153 27 G C -1.268 173.630 174.900 -0.003 0.000 1.216 27 G CA -0.186 44.914 45.100 -0.000 0.000 0.943 27 G HN 0.489 nan 8.290 nan 0.000 0.611 28 A N -0.973 121.847 122.820 0.001 0.000 2.386 28 A HA 0.761 5.081 4.320 0.000 0.000 0.311 28 A C -0.721 176.863 177.584 0.001 0.000 1.068 28 A CA -0.325 51.711 52.037 -0.001 0.000 0.743 28 A CB 1.726 20.728 19.000 0.003 0.000 1.258 28 A HN 1.939 nan 8.150 nan 0.000 0.429 29 V N -0.889 119.020 119.914 -0.009 0.000 2.925 29 V HA 0.787 4.907 4.120 0.000 0.000 0.311 29 V C -1.198 174.890 176.094 -0.009 0.000 1.104 29 V CA -1.147 61.146 62.300 -0.012 0.000 0.954 29 V CB 2.095 33.891 31.823 -0.046 0.000 1.022 29 V HN 0.680 nan 8.190 nan 0.000 0.427 30 K N 2.895 123.297 120.400 0.003 0.000 2.235 30 K HA 0.567 4.887 4.320 0.000 0.000 0.266 30 K C -0.836 175.765 176.600 0.001 0.000 0.980 30 K CA -0.384 55.906 56.287 0.006 0.000 0.849 30 K CB 1.975 34.486 32.500 0.019 0.000 1.098 30 K HN 0.883 nan 8.250 nan 0.000 0.445 31 K N 0.731 121.127 120.400 -0.005 0.000 2.206 31 K HA 0.703 5.023 4.320 0.000 0.000 0.264 31 K C -0.007 176.596 176.600 0.005 0.000 0.967 31 K CA -0.978 55.304 56.287 -0.007 0.000 0.844 31 K CB 1.588 34.076 32.500 -0.019 0.000 1.099 31 K HN 0.714 nan 8.250 nan 0.000 0.441 32 G N 1.299 110.106 108.800 0.012 0.000 3.055 32 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 32 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 32 G C 0.383 175.297 174.900 0.024 0.000 1.212 32 G CA -0.642 44.468 45.100 0.017 0.000 0.822 32 G HN 0.458 nan 8.290 nan 0.000 0.610 33 T N 1.594 116.164 114.554 0.026 0.000 2.699 33 T HA -0.217 4.133 4.350 0.000 0.000 0.268 33 T C 2.295 177.027 174.700 0.053 0.000 1.036 33 T CA 2.017 64.138 62.100 0.035 0.000 1.147 33 T CB -0.199 68.696 68.868 0.046 0.000 0.862 33 T HN 0.613 nan 8.240 nan 0.000 0.446 34 N N 1.007 119.731 118.700 0.041 0.000 2.058 34 N HA -0.097 4.643 4.740 0.000 0.000 0.191 34 N C 1.858 177.390 175.510 0.035 0.000 1.037 34 N CA 1.479 54.552 53.050 0.039 0.000 0.848 34 N CB -0.211 38.288 38.487 0.019 0.000 1.021 34 N HN 0.482 nan 8.380 nan 0.000 0.422 35 E N -1.037 119.178 120.200 0.026 0.000 2.160 35 E HA -0.136 4.214 4.350 0.000 0.000 0.195 35 E C 1.608 178.225 176.600 0.028 0.000 0.991 35 E CA 1.354 57.767 56.400 0.023 0.000 0.810 35 E CB -0.109 29.601 29.700 0.016 0.000 0.742 35 E HN 0.429 nan 8.360 nan 0.000 0.466 36 T N 0.340 114.912 114.554 0.031 0.000 2.777 36 T HA -0.110 4.240 4.350 0.000 0.000 0.266 36 T C 2.004 176.721 174.700 0.029 0.000 1.040 36 T CA 1.580 63.699 62.100 0.032 0.000 1.141 36 T CB -0.330 68.554 68.868 0.027 0.000 0.868 36 T HN 0.182 nan 8.240 nan 0.000 0.444 37 T N 2.394 116.973 114.554 0.043 0.000 2.720 37 T HA -0.104 4.247 4.350 0.000 0.000 0.268 37 T C 1.931 176.661 174.700 0.050 0.000 1.037 37 T CA 1.103 63.242 62.100 0.065 0.000 1.144 37 T CB -0.211 68.749 68.868 0.154 0.000 0.864 37 T HN 0.456 nan 8.240 nan 0.000 0.444 38 K N 1.073 121.497 120.400 0.040 0.000 2.211 38 K HA 0.020 4.340 4.320 0.000 0.000 0.203 38 K C 2.696 179.312 176.600 0.027 0.000 1.050 38 K CA 0.965 57.270 56.287 0.030 0.000 0.945 38 K CB -0.125 32.389 32.500 0.023 0.000 0.732 38 K HN 0.197 nan 8.250 nan 0.000 0.451 39 S N 1.621 117.338 115.700 0.028 0.000 2.345 39 S HA -0.060 4.410 4.470 0.000 0.000 0.220 39 S C 1.999 176.615 174.600 0.028 0.000 1.031 39 S CA 0.942 59.158 58.200 0.028 0.000 0.996 39 S CB -0.200 63.020 63.200 0.033 0.000 0.882 39 S HN 0.202 nan 8.310 nan 0.000 0.445 40 I N 1.714 122.301 120.570 0.028 0.000 2.248 40 I HA -0.245 3.925 4.170 0.000 0.000 0.248 40 I C 2.425 178.558 176.117 0.027 0.000 1.107 40 I CA 1.402 62.718 61.300 0.026 0.000 1.373 40 I CB -0.504 37.505 38.000 0.014 0.000 1.055 40 I HN 0.389 nan 8.210 nan 0.000 0.418 41 E N 0.644 120.861 120.200 0.028 0.000 2.072 41 E HA -0.135 4.215 4.350 0.000 0.000 0.190 41 E C 2.133 178.746 176.600 0.022 0.000 0.982 41 E CA 0.758 57.174 56.400 0.027 0.000 0.803 41 E CB -0.036 29.681 29.700 0.028 0.000 0.755 41 E HN 0.440 nan 8.360 nan 0.000 0.453 42 R N -0.334 120.179 120.500 0.021 0.000 2.313 42 R HA 0.064 4.404 4.340 0.000 0.000 0.199 42 R C 1.300 177.610 176.300 0.017 0.000 0.958 42 R CA 0.525 56.636 56.100 0.017 0.000 1.047 42 R CB 0.280 30.590 30.300 0.016 0.000 0.955 42 R HN 0.291 nan 8.270 nan 0.000 0.481 43 G N 0.581 109.393 108.800 0.020 0.000 2.220 43 G HA2 -0.382 3.578 3.960 0.000 0.000 0.269 43 G HA3 -0.382 3.578 3.960 0.000 0.000 0.269 43 G C 0.974 175.886 174.900 0.020 0.000 0.977 43 G CA 0.818 45.930 45.100 0.020 0.000 0.634 43 G HN 0.488 nan 8.290 nan 0.000 0.539 44 S N -0.294 115.418 115.700 0.020 0.000 2.595 44 S HA 0.563 5.033 4.470 0.000 0.000 0.235 44 S C 1.214 175.830 174.600 0.026 0.000 0.974 44 S CA 1.230 59.442 58.200 0.021 0.000 0.942 44 S CB 0.078 63.289 63.200 0.019 0.000 0.766 44 S HN 1.885 nan 8.310 nan 0.000 0.536 45 A N 0.663 123.502 122.820 0.031 0.000 2.331 45 A HA 0.614 4.934 4.320 0.000 0.000 0.283 45 A C 0.662 178.269 177.584 0.038 0.000 1.142 45 A CA -0.621 51.440 52.037 0.041 0.000 0.812 45 A CB 0.660 19.688 19.000 0.046 0.000 1.074 45 A HN 0.435 nan 8.150 nan 0.000 0.497 46 E N 0.342 120.570 120.200 0.045 0.000 2.332 46 E HA 0.268 4.618 4.350 0.000 0.000 0.202 46 E C -0.817 175.802 176.600 0.032 0.000 0.877 46 E CA 0.225 56.645 56.400 0.034 0.000 0.979 46 E CB 0.607 30.328 29.700 0.034 0.000 0.969 46 E HN 0.498 nan 8.360 nan 0.000 0.495 47 L N 0.895 122.157 121.223 0.064 0.000 2.562 47 L HA 0.322 4.662 4.340 0.000 0.000 0.266 47 L C -1.493 175.448 176.870 0.119 0.000 0.949 47 L CA -1.006 53.858 54.840 0.040 0.000 0.879 47 L CB 1.995 44.070 42.059 0.027 0.000 1.278 47 L HN -0.128 nan 8.230 nan 0.000 0.404 48 V N 0.935 120.885 119.914 0.060 0.000 2.513 48 V HA 0.683 4.803 4.120 0.000 0.000 0.299 48 V C -0.658 175.479 176.094 0.072 0.000 1.035 48 V CA -0.494 61.898 62.300 0.153 0.000 0.889 48 V CB 1.488 33.371 31.823 0.100 0.000 0.988 48 V HN 0.539 nan 8.190 nan 0.000 0.440 49 F N 2.893 122.880 119.950 0.062 0.000 2.421 49 F HA 0.795 5.322 4.527 -0.000 0.000 0.337 49 F C 0.174 176.028 175.800 0.091 0.000 1.105 49 F CA -0.889 57.162 58.000 0.085 0.000 1.049 49 F CB 2.114 41.160 39.000 0.076 0.000 1.139 49 F HN 0.381 nan 8.300 nan 0.000 0.479 50 V N 2.889 122.985 119.914 0.303 0.000 2.525 50 V HA 0.667 4.787 4.120 0.000 0.000 0.299 50 V C -0.050 176.275 176.094 0.383 0.000 1.034 50 V CA -1.154 61.324 62.300 0.297 0.000 0.863 50 V CB 1.452 33.467 31.823 0.320 0.000 0.999 50 V HN 0.973 nan 8.190 nan 0.000 0.423 51 A N 3.445 126.417 122.820 0.255 0.000 2.366 51 A HA 0.481 4.801 4.320 0.000 0.000 0.249 51 A C 0.721 178.436 177.584 0.220 0.000 1.084 51 A CA -0.004 52.161 52.037 0.213 0.000 0.794 51 A CB 0.292 19.377 19.000 0.140 0.000 1.034 51 A HN 0.925 nan 8.150 nan 0.000 0.491 52 E N -0.431 119.837 120.200 0.115 0.000 2.526 52 E HA -0.011 4.339 4.350 0.000 0.000 0.208 52 E C -0.519 176.083 176.600 0.004 0.000 0.997 52 E CA 0.274 56.669 56.400 -0.008 0.000 0.961 52 E CB 0.360 29.964 29.700 -0.161 0.000 1.030 52 E HN 0.803 nan 8.360 nan 0.000 0.483 53 D N 0.834 121.264 120.400 0.049 0.000 2.738 53 D HA 0.038 4.678 4.640 0.000 0.000 0.246 53 D C 0.010 176.345 176.300 0.058 0.000 1.270 53 D CA -0.292 53.729 54.000 0.035 0.000 0.833 53 D CB 0.028 40.844 40.800 0.026 0.000 1.040 53 D HN -0.198 nan 8.370 nan 0.000 0.487 54 V N 0.809 120.784 119.914 0.102 0.000 2.498 54 V HA 0.329 4.449 4.120 0.000 0.000 0.279 54 V C 0.162 176.303 176.094 0.078 0.000 1.048 54 V CA -0.266 62.086 62.300 0.087 0.000 0.967 54 V CB 1.336 33.211 31.823 0.085 0.000 0.988 54 V HN 0.255 nan 8.190 nan 0.000 0.473 55 Q N 4.872 124.699 119.800 0.045 0.000 2.275 55 Q HA 0.434 4.774 4.340 0.000 0.000 0.258 55 Q C -2.800 173.214 176.000 0.022 0.000 0.960 55 Q CA -1.375 54.450 55.803 0.035 0.000 0.801 55 Q CB 2.501 31.255 28.738 0.026 0.000 1.302 55 Q HN 0.666 nan 8.270 nan 0.000 0.433 56 P HA 0.227 nan 4.420 nan 0.000 0.271 56 P C 0.207 177.524 177.300 0.028 0.000 1.216 56 P CA -0.150 62.963 63.100 0.022 0.000 0.776 56 P CB 0.811 32.517 31.700 0.011 0.000 0.881 57 E N 0.634 120.869 120.200 0.058 0.000 2.265 57 E HA -0.205 4.145 4.350 0.000 0.000 0.196 57 E C 1.232 177.824 176.600 -0.013 0.000 0.996 57 E CA 0.865 57.317 56.400 0.087 0.000 0.832 57 E CB 0.037 29.866 29.700 0.215 0.000 0.756 57 E HN 0.543 nan 8.360 nan 0.000 0.491 58 E N 0.824 121.024 120.200 0.001 0.000 2.097 58 E HA -0.208 4.142 4.350 0.000 0.000 0.196 58 E C 1.835 178.420 176.600 -0.025 0.000 1.000 58 E CA 1.022 57.414 56.400 -0.013 0.000 0.804 58 E CB -0.182 29.510 29.700 -0.013 0.000 0.740 58 E HN 0.311 nan 8.360 nan 0.000 0.454 59 I N -0.227 120.326 120.570 -0.028 0.000 2.381 59 I HA -0.260 3.910 4.170 0.000 0.000 0.255 59 I C 1.440 177.567 176.117 0.017 0.000 1.140 59 I CA 0.851 62.146 61.300 -0.009 0.000 1.404 59 I CB -0.036 37.956 38.000 -0.013 0.000 1.075 59 I HN 0.034 nan 8.210 nan 0.000 0.433 60 V N -0.987 118.845 119.914 -0.136 0.000 3.562 60 V HA 0.053 4.173 4.120 0.000 0.000 0.270 60 V C 1.977 177.828 176.094 -0.405 0.000 1.418 60 V CA 0.128 62.240 62.300 -0.313 0.000 1.033 60 V CB 0.399 31.901 31.823 -0.534 0.000 0.820 60 V HN 0.239 nan 8.190 nan 0.000 0.441 61 M N 1.315 120.732 119.600 -0.306 0.000 2.164 61 M HA -0.304 4.176 4.480 0.000 0.000 0.251 61 M C 2.237 178.511 176.300 -0.042 0.000 1.087 61 M CA 2.641 57.856 55.300 -0.143 0.000 1.071 61 M CB -0.838 31.767 32.600 0.009 0.000 1.347 61 M HN 0.699 nan 8.290 nan 0.000 0.399 62 H N -0.117 118.870 119.070 -0.139 0.000 2.462 62 H HA 0.004 4.560 4.556 0.000 0.000 0.292 62 H C 1.905 177.156 175.328 -0.129 0.000 1.049 62 H CA 0.840 56.828 56.048 -0.100 0.000 1.334 62 H CB -0.766 28.950 29.762 -0.076 0.000 1.404 62 H HN 0.286 nan 8.280 nan 0.000 0.544 63 I N 2.280 122.398 120.570 -0.754 0.000 2.074 63 I HA -0.228 3.942 4.170 0.000 0.000 0.238 63 I C -0.318 175.494 176.117 -0.508 0.000 1.037 63 I CA 1.380 62.310 61.300 -0.616 0.000 1.301 63 I CB -2.350 35.322 38.000 -0.547 0.000 1.016 63 I HN 0.248 nan 8.210 nan 0.000 0.400 64 P HA -0.230 nan 4.420 nan 0.000 0.206 64 P C 1.768 178.936 177.300 -0.220 0.000 1.142 64 P CA 1.804 64.487 63.100 -0.694 0.000 0.946 64 P CB -0.168 31.361 31.700 -0.285 0.000 0.777 65 E N -0.887 119.278 120.200 -0.057 0.000 2.130 65 E HA -0.246 4.104 4.350 0.000 0.000 0.196 65 E C 1.900 178.511 176.600 0.018 0.000 0.998 65 E CA 0.992 57.408 56.400 0.026 0.000 0.806 65 E CB -0.577 29.148 29.700 0.041 0.000 0.738 65 E HN -0.032 nan 8.360 nan 0.000 0.459 66 L N 0.837 122.047 121.223 -0.021 0.000 2.012 66 L HA -0.148 4.192 4.340 0.000 0.000 0.210 66 L C 2.307 179.183 176.870 0.010 0.000 1.073 66 L CA 2.357 57.199 54.840 0.002 0.000 0.748 66 L CB -0.825 41.233 42.059 -0.002 0.000 0.891 66 L HN 0.161 nan 8.230 nan 0.000 0.431 67 A N -0.865 121.944 122.820 -0.019 0.000 1.908 67 A HA -0.231 4.089 4.320 0.000 0.000 0.218 67 A C 2.016 179.682 177.584 0.136 0.000 1.181 67 A CA 1.911 53.990 52.037 0.070 0.000 0.627 67 A CB -0.870 18.208 19.000 0.130 0.000 0.818 67 A HN 0.577 nan 8.150 nan 0.000 0.445 68 D N 0.091 120.589 120.400 0.163 0.000 2.097 68 D HA -0.173 4.467 4.640 0.000 0.000 0.195 68 D C 1.837 178.187 176.300 0.083 0.000 0.989 68 D CA 1.665 55.755 54.000 0.150 0.000 0.827 68 D CB -0.504 40.394 40.800 0.163 0.000 0.966 68 D HN 0.866 nan 8.370 nan 0.000 0.456 69 E N 0.181 120.420 120.200 0.065 0.000 2.516 69 E HA -0.069 4.281 4.350 0.000 0.000 0.199 69 E C 0.923 177.546 176.600 0.039 0.000 1.069 69 E CA 0.525 56.952 56.400 0.046 0.000 0.876 69 E CB 0.110 29.834 29.700 0.039 0.000 0.843 69 E HN 0.008 nan 8.360 nan 0.000 0.530 70 K N -0.209 120.218 120.400 0.044 0.000 2.447 70 K HA 0.143 4.463 4.320 0.000 0.000 0.205 70 K C 1.027 177.648 176.600 0.035 0.000 1.059 70 K CA 0.406 56.714 56.287 0.036 0.000 1.065 70 K CB 1.250 33.772 32.500 0.036 0.000 0.885 70 K HN 0.307 nan 8.250 nan 0.000 0.545 71 G N 1.407 110.229 108.800 0.038 0.000 2.322 71 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 71 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 71 G C 0.439 175.354 174.900 0.025 0.000 0.992 71 G CA 0.668 45.782 45.100 0.024 0.000 0.624 71 G HN 0.150 nan 8.290 nan 0.000 0.543 72 V N 2.689 122.630 119.914 0.044 0.000 2.599 72 V HA 0.334 4.454 4.120 0.000 0.000 0.300 72 V C -1.261 174.872 176.094 0.064 0.000 1.034 72 V CA -0.455 61.874 62.300 0.049 0.000 1.115 72 V CB 0.986 32.845 31.823 0.061 0.000 0.934 72 V HN 0.211 nan 8.190 nan 0.000 0.485 73 P HA 0.515 nan 4.420 nan 0.000 0.282 73 P C -1.044 176.237 177.300 -0.032 0.000 1.249 73 P CA -0.276 62.771 63.100 -0.088 0.000 0.806 73 P CB 0.673 32.295 31.700 -0.129 0.000 0.984 74 F N 1.176 121.030 119.950 -0.160 0.000 2.601 74 F HA 0.767 5.294 4.527 0.000 0.000 0.309 74 F C -1.555 174.072 175.800 -0.289 0.000 1.089 74 F CA -1.378 56.482 58.000 -0.234 0.000 0.940 74 F CB 1.142 40.013 39.000 -0.215 0.000 1.273 74 F HN 0.192 nan 8.300 nan 0.000 0.450 75 I N 3.000 123.452 120.570 -0.197 0.000 2.785 75 I HA 0.588 4.758 4.170 0.000 0.000 0.302 75 I C -1.640 174.413 176.117 -0.106 0.000 1.069 75 I CA -1.070 60.107 61.300 -0.205 0.000 1.045 75 I CB 2.101 39.914 38.000 -0.311 0.000 1.236 75 I HN 0.718 nan 8.210 nan 0.000 0.429 76 F N 5.469 125.526 119.950 0.179 0.000 2.399 76 F HA 0.561 5.088 4.527 -0.000 0.000 0.334 76 F C -0.184 175.694 175.800 0.129 0.000 1.097 76 F CA -0.825 57.250 58.000 0.125 0.000 1.076 76 F CB 1.849 40.856 39.000 0.013 0.000 1.162 76 F HN 0.039 nan 8.300 nan 0.000 0.495 77 V N 3.196 123.333 119.914 0.371 0.000 2.680 77 V HA 0.200 4.320 4.120 0.000 0.000 0.309 77 V C 0.356 176.557 176.094 0.179 0.000 1.052 77 V CA -0.757 61.699 62.300 0.260 0.000 0.908 77 V CB 1.745 33.735 31.823 0.278 0.000 1.001 77 V HN 0.714 nan 8.190 nan 0.000 0.431 78 E N 1.377 121.651 120.200 0.123 0.000 2.028 78 E HA -0.037 4.313 4.350 0.000 0.000 0.190 78 E C 0.384 177.022 176.600 0.064 0.000 0.984 78 E CA 0.781 57.222 56.400 0.068 0.000 0.800 78 E CB 0.066 29.795 29.700 0.048 0.000 0.758 78 E HN 0.623 nan 8.360 nan 0.000 0.448 79 Q N 1.232 121.076 119.800 0.073 0.000 2.256 79 Q HA 0.140 4.480 4.340 0.000 0.000 0.254 79 Q C 0.891 176.936 176.000 0.076 0.000 0.916 79 Q CA -0.046 55.794 55.803 0.062 0.000 0.932 79 Q CB 1.946 30.714 28.738 0.051 0.000 1.207 79 Q HN 0.252 nan 8.270 nan 0.000 0.426 80 Q N 2.363 122.201 119.800 0.064 0.000 2.123 80 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 80 Q C 0.334 176.369 176.000 0.059 0.000 0.966 80 Q CA 1.297 57.140 55.803 0.066 0.000 0.845 80 Q CB 0.485 29.255 28.738 0.053 0.000 0.907 80 Q HN 0.583 nan 8.270 nan 0.000 0.439 81 D N 0.395 120.825 120.400 0.050 0.000 2.277 81 D HA -0.101 4.539 4.640 0.000 0.000 0.208 81 D C 1.007 177.349 176.300 0.071 0.000 0.962 81 D CA 0.642 54.672 54.000 0.049 0.000 0.865 81 D CB 0.103 40.920 40.800 0.028 0.000 0.939 81 D HN 0.306 nan 8.370 nan 0.000 0.510 82 D N 0.488 120.931 120.400 0.071 0.000 2.123 82 D HA -0.091 4.549 4.640 0.000 0.000 0.200 82 D C 2.137 178.492 176.300 0.092 0.000 0.976 82 D CA 0.189 54.244 54.000 0.092 0.000 0.831 82 D CB -0.165 40.683 40.800 0.081 0.000 0.974 82 D HN 0.136 nan 8.370 nan 0.000 0.469 83 L N 1.019 122.285 121.223 0.072 0.000 2.093 83 L HA 0.043 4.383 4.340 0.000 0.000 0.208 83 L C 2.086 178.954 176.870 -0.004 0.000 1.085 83 L CA 1.823 56.679 54.840 0.028 0.000 0.755 83 L CB -0.925 41.179 42.059 0.074 0.000 0.904 83 L HN 0.036 nan 8.230 nan 0.000 0.435 84 G N -1.954 106.867 108.800 0.035 0.000 2.402 84 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 84 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 84 G C 1.563 176.480 174.900 0.030 0.000 1.162 84 G CA 0.923 46.039 45.100 0.026 0.000 0.777 84 G HN 0.593 nan 8.290 nan 0.000 0.539 85 H N 1.100 120.157 119.070 -0.021 0.000 2.326 85 H HA 0.172 4.728 4.556 0.000 0.000 0.301 85 H C 2.655 177.961 175.328 -0.037 0.000 1.081 85 H CA 1.775 57.810 56.048 -0.022 0.000 1.334 85 H CB -0.280 29.475 29.762 -0.011 0.000 1.385 85 H HN 0.267 nan 8.280 nan 0.000 0.504 86 A N 0.606 123.384 122.820 -0.070 0.000 1.972 86 A HA -0.051 4.269 4.320 0.000 0.000 0.219 86 A C 2.467 179.931 177.584 -0.199 0.000 1.169 86 A CA 1.558 53.507 52.037 -0.147 0.000 0.635 86 A CB -1.139 17.801 19.000 -0.101 0.000 0.810 86 A HN 0.599 nan 8.150 nan 0.000 0.446 87 A N -1.979 120.739 122.820 -0.171 0.000 2.167 87 A HA 0.390 4.710 4.320 0.000 0.000 0.214 87 A C 1.772 179.274 177.584 -0.137 0.000 1.151 87 A CA 1.326 53.268 52.037 -0.158 0.000 0.735 87 A CB -0.777 18.151 19.000 -0.120 0.000 0.802 87 A HN 1.910 nan 8.150 nan 0.000 0.467 88 G N -1.638 107.058 108.800 -0.173 0.000 2.134 88 G HA2 -0.154 3.806 3.960 0.000 0.000 0.209 88 G HA3 -0.154 3.806 3.960 0.000 0.000 0.209 88 G C -0.081 174.762 174.900 -0.096 0.000 0.993 88 G CA 0.125 45.127 45.100 -0.163 0.000 0.669 88 G HN 0.386 nan 8.290 nan 0.000 0.519 89 L N -0.317 120.868 121.223 -0.063 0.000 2.344 89 L HA 0.544 4.884 4.340 0.000 0.000 0.272 89 L C 1.508 178.398 176.870 0.034 0.000 1.035 89 L CA -0.591 54.242 54.840 -0.012 0.000 0.807 89 L CB 1.554 43.611 42.059 -0.004 0.000 1.237 89 L HN 0.245 nan 8.230 nan 0.000 0.442 90 E N 0.682 120.904 120.200 0.036 0.000 2.371 90 E HA 0.030 4.380 4.350 0.000 0.000 0.194 90 E C -0.072 176.557 176.600 0.048 0.000 1.012 90 E CA 0.229 56.663 56.400 0.055 0.000 0.860 90 E CB 0.586 30.307 29.700 0.035 0.000 0.811 90 E HN 0.413 nan 8.360 nan 0.000 0.502 91 V N -0.457 119.479 119.914 0.037 0.000 3.234 91 V HA 0.520 4.640 4.120 0.000 0.000 0.317 91 V C 0.880 176.996 176.094 0.036 0.000 1.147 91 V CA -0.565 61.753 62.300 0.030 0.000 1.037 91 V CB 1.482 33.317 31.823 0.020 0.000 1.148 91 V HN 0.213 nan 8.190 nan 0.000 0.455 92 G N 0.005 108.824 108.800 0.032 0.000 2.588 92 G HA2 0.514 4.474 3.960 0.000 0.000 0.281 92 G HA3 0.514 4.474 3.960 0.000 0.000 0.281 92 G C -0.511 174.407 174.900 0.030 0.000 1.236 92 G CA -0.105 45.017 45.100 0.036 0.000 0.969 92 G HN 0.792 nan 8.290 nan 0.000 0.504 93 S N -1.911 113.810 115.700 0.035 0.000 2.603 93 S HA 0.511 4.981 4.470 0.000 0.000 0.274 93 S C 0.788 175.416 174.600 0.046 0.000 1.168 93 S CA 0.324 58.543 58.200 0.032 0.000 0.963 93 S CB 1.370 64.582 63.200 0.020 0.000 1.078 93 S HN 1.227 nan 8.310 nan 0.000 0.477 94 A N 3.372 126.217 122.820 0.041 0.000 1.968 94 A HA 0.654 4.974 4.320 0.000 0.000 0.217 94 A C 1.003 178.623 177.584 0.061 0.000 1.169 94 A CA 1.155 53.219 52.037 0.046 0.000 0.638 94 A CB -0.344 18.669 19.000 0.022 0.000 0.812 94 A HN 1.595 nan 8.150 nan 0.000 0.446 95 A N -2.143 120.710 122.820 0.055 0.000 2.574 95 A HA 0.735 5.055 4.320 0.000 0.000 0.297 95 A C -0.605 177.022 177.584 0.073 0.000 1.062 95 A CA 0.096 52.178 52.037 0.075 0.000 0.686 95 A CB 0.729 19.745 19.000 0.027 0.000 1.285 95 A HN 1.599 nan 8.150 nan 0.000 0.403 96 A N 0.075 122.968 122.820 0.122 0.000 2.556 96 A HA 0.997 5.317 4.320 0.000 0.000 0.294 96 A C -0.485 177.203 177.584 0.172 0.000 1.091 96 A CA -0.072 52.016 52.037 0.085 0.000 0.704 96 A CB 1.595 20.578 19.000 -0.028 0.000 1.300 96 A HN 2.572 nan 8.150 nan 0.000 0.406 97 A N 0.774 123.664 122.820 0.117 0.000 2.385 97 A HA 0.592 4.912 4.320 0.000 0.000 0.290 97 A C -0.802 176.850 177.584 0.114 0.000 1.094 97 A CA -0.391 51.735 52.037 0.149 0.000 0.729 97 A CB 0.950 20.005 19.000 0.092 0.000 1.194 97 A HN 1.335 nan 8.150 nan 0.000 0.442 98 V N 2.965 122.984 119.914 0.174 0.000 2.377 98 V HA 0.118 4.238 4.120 0.000 0.000 0.254 98 V C 1.147 177.289 176.094 0.080 0.000 1.060 98 V CA 0.587 62.957 62.300 0.117 0.000 1.068 98 V CB 0.388 32.320 31.823 0.181 0.000 1.113 98 V HN 0.865 nan 8.190 nan 0.000 0.484 99 T N 4.573 119.157 114.554 0.049 0.000 3.176 99 T HA 0.267 4.617 4.350 0.000 0.000 0.301 99 T C -0.372 174.345 174.700 0.028 0.000 1.115 99 T CA -0.169 61.953 62.100 0.037 0.000 1.027 99 T CB -1.146 67.738 68.868 0.027 0.000 1.063 99 T HN 0.930 nan 8.240 nan 0.000 0.669 100 D N 2.142 122.561 120.400 0.032 0.000 4.669 100 D HA -0.053 4.587 4.640 0.000 0.000 0.240 100 D C 0.388 176.703 176.300 0.024 0.000 1.111 100 D CA 0.772 54.787 54.000 0.024 0.000 1.179 100 D CB -0.974 39.836 40.800 0.016 0.000 0.750 100 D HN 0.827 nan 8.370 nan 0.000 0.360 101 A N 1.779 124.617 122.820 0.030 0.000 2.325 101 A HA 0.625 4.945 4.320 0.000 0.000 0.283 101 A C 1.145 178.739 177.584 0.017 0.000 1.211 101 A CA 0.595 52.650 52.037 0.030 0.000 0.850 101 A CB 0.338 19.359 19.000 0.035 0.000 1.122 101 A HN 1.150 nan 8.150 nan 0.000 0.515 102 G N -3.371 105.438 108.800 0.015 0.000 2.608 102 G HA2 0.632 4.592 3.960 0.000 0.000 0.285 102 G HA3 0.632 4.592 3.960 0.000 0.000 0.285 102 G C 0.184 175.089 174.900 0.008 0.000 1.407 102 G CA 0.626 45.731 45.100 0.008 0.000 1.276 102 G HN 2.345 nan 8.290 nan 0.000 0.587 103 A N 0.187 123.011 122.820 0.007 0.000 2.771 103 A HA 0.136 4.456 4.320 0.000 0.000 0.294 103 A C 1.498 179.089 177.584 0.010 0.000 1.500 103 A CA 2.399 54.440 52.037 0.007 0.000 0.829 103 A CB -1.259 17.744 19.000 0.004 0.000 0.998 103 A HN 2.622 nan 8.150 nan 0.000 0.526 104 A N -2.649 120.180 122.820 0.014 0.000 2.736 104 A HA 0.703 5.023 4.320 0.000 0.000 0.222 104 A C 1.720 179.318 177.584 0.022 0.000 1.267 104 A CA 1.274 53.323 52.037 0.021 0.000 1.026 104 A CB -0.841 18.176 19.000 0.029 0.000 1.281 104 A HN 2.070 nan 8.150 nan 0.000 0.577 105 A N 0.210 123.040 122.820 0.018 0.000 2.139 105 A HA -0.067 4.253 4.320 0.000 0.000 0.221 105 A C 2.004 179.593 177.584 0.009 0.000 1.159 105 A CA 2.641 54.687 52.037 0.015 0.000 0.662 105 A CB -0.764 18.242 19.000 0.010 0.000 0.796 105 A HN 0.425 nan 8.150 nan 0.000 0.463 106 T N -0.784 113.775 114.554 0.008 0.000 2.739 106 T HA -0.039 4.311 4.350 0.000 0.000 0.246 106 T C 1.916 176.619 174.700 0.004 0.000 1.058 106 T CA 1.272 63.374 62.100 0.003 0.000 1.184 106 T CB -0.688 68.182 68.868 0.003 0.000 0.887 106 T HN 0.136 nan 8.240 nan 0.000 0.408 107 V N 2.613 122.533 119.914 0.010 0.000 2.317 107 V HA -0.188 3.932 4.120 0.000 0.000 0.251 107 V C 2.474 178.577 176.094 0.014 0.000 1.065 107 V CA 1.741 64.048 62.300 0.013 0.000 1.049 107 V CB -1.039 30.798 31.823 0.022 0.000 0.651 107 V HN 0.314 nan 8.190 nan 0.000 0.450 108 L N 0.817 122.055 121.223 0.023 0.000 1.943 108 L HA -0.225 4.115 4.340 0.000 0.000 0.215 108 L C 2.526 179.393 176.870 -0.004 0.000 1.074 108 L CA 2.694 57.550 54.840 0.027 0.000 0.759 108 L CB -1.193 40.892 42.059 0.043 0.000 0.888 108 L HN 0.502 nan 8.230 nan 0.000 0.433 109 E N -0.631 119.565 120.200 -0.007 0.000 2.208 109 E HA -0.316 4.034 4.350 0.000 0.000 0.202 109 E C 1.881 178.460 176.600 -0.035 0.000 1.014 109 E CA 2.042 58.429 56.400 -0.022 0.000 0.819 109 E CB -0.164 29.527 29.700 -0.016 0.000 0.735 109 E HN 0.776 nan 8.360 nan 0.000 0.469 110 E N -0.097 120.086 120.200 -0.028 0.000 2.158 110 E HA -0.081 4.269 4.350 0.000 0.000 0.191 110 E C 2.204 178.775 176.600 -0.050 0.000 0.982 110 E CA 0.728 57.106 56.400 -0.035 0.000 0.823 110 E CB 0.019 29.705 29.700 -0.023 0.000 0.766 110 E HN 0.408 nan 8.360 nan 0.000 0.468 111 I N 1.307 121.850 120.570 -0.045 0.000 2.315 111 I HA -0.219 3.951 4.170 0.000 0.000 0.248 111 I C 2.524 178.573 176.117 -0.112 0.000 1.117 111 I CA 0.752 62.014 61.300 -0.064 0.000 1.404 111 I CB -0.259 37.714 38.000 -0.045 0.000 1.071 111 I HN 0.071 nan 8.210 nan 0.000 0.419 112 A N 0.587 123.340 122.820 -0.111 0.000 1.933 112 A HA -0.209 4.111 4.320 0.000 0.000 0.218 112 A C 1.954 179.445 177.584 -0.154 0.000 1.175 112 A CA 1.810 53.759 52.037 -0.147 0.000 0.628 112 A CB -0.459 18.473 19.000 -0.113 0.000 0.814 112 A HN 0.359 nan 8.150 nan 0.000 0.444 113 D N 0.001 120.331 120.400 -0.115 0.000 2.103 113 D HA -0.109 4.531 4.640 0.000 0.000 0.199 113 D C 1.856 178.079 176.300 -0.128 0.000 0.978 113 D CA 1.315 55.250 54.000 -0.110 0.000 0.829 113 D CB -0.325 40.429 40.800 -0.077 0.000 0.981 113 D HN 0.469 nan 8.370 nan 0.000 0.464 114 K N 0.707 121.038 120.400 -0.116 0.000 2.074 114 K HA -0.106 4.214 4.320 0.000 0.000 0.209 114 K C 2.269 178.762 176.600 -0.178 0.000 1.048 114 K CA 0.791 57.007 56.287 -0.118 0.000 0.926 114 K CB -0.136 32.312 32.500 -0.086 0.000 0.713 114 K HN 0.010 nan 8.250 nan 0.000 0.444 115 V N 1.807 121.582 119.914 -0.232 0.000 2.307 115 V HA -0.193 3.927 4.120 0.000 0.000 0.245 115 V C 2.205 178.032 176.094 -0.446 0.000 1.045 115 V CA 1.608 63.681 62.300 -0.378 0.000 1.024 115 V CB -0.392 31.186 31.823 -0.409 0.000 0.651 115 V HN 0.282 nan 8.190 nan 0.000 0.449 116 E N 0.265 120.263 120.200 -0.338 0.000 2.130 116 E HA -0.264 4.086 4.350 0.000 0.000 0.196 116 E C 2.168 178.622 176.600 -0.244 0.000 0.998 116 E CA 1.581 57.807 56.400 -0.289 0.000 0.806 116 E CB -0.146 29.434 29.700 -0.200 0.000 0.738 116 E HN 0.723 nan 8.360 nan 0.000 0.459 117 E N 0.132 120.207 120.200 -0.208 0.000 2.216 117 E HA -0.100 4.250 4.350 0.000 0.000 0.192 117 E C 1.789 178.283 176.600 -0.177 0.000 0.988 117 E CA 0.056 56.362 56.400 -0.157 0.000 0.834 117 E CB 0.003 29.633 29.700 -0.118 0.000 0.772 117 E HN 0.026 nan 8.360 nan 0.000 0.479 118 L N 1.005 122.076 121.223 -0.253 0.000 2.622 118 L HA -0.006 4.334 4.340 0.000 0.000 0.233 118 L C 0.769 177.455 176.870 -0.308 0.000 1.156 118 L CA 0.690 55.372 54.840 -0.263 0.000 0.866 118 L CB -0.703 41.152 42.059 -0.340 0.000 0.980 118 L HN 0.067 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.319 120.500 -0.302 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.968 56.100 -0.221 0.000 0.921 119 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535