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 3ogn_1_B DATA FIRST_RESID 2 DATA SEQUENCE VTPRRDAEYP PPELLEALKP LHDIcAKKTG VTDEAIIEFS DGKIHEDEKL DATA SEQUENCE KcYMNcLFHE AKVVDDNGDV HLEKLHDSLP NSMHDIAMHM GKRcLYPEGE DATA SEQUENCE NLcEKAFWLH KcWKQADPKH YFLV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.073 176.094 -0.035 0.000 1.182 2 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 2 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 3 T N 1.693 116.227 114.554 -0.033 0.000 2.926 3 T HA 0.392 4.742 4.350 0.001 0.000 0.307 3 T C -2.448 172.241 174.700 -0.018 0.000 1.059 3 T CA -0.886 61.204 62.100 -0.017 0.000 1.122 3 T CB 1.072 69.933 68.868 -0.012 0.000 0.972 3 T HN 0.222 nan 8.240 nan 0.000 0.545 4 P HA 0.206 nan 4.420 nan 0.000 0.268 4 P C -0.355 176.960 177.300 0.024 0.000 1.204 4 P CA -0.389 62.738 63.100 0.045 0.000 0.768 4 P CB 0.357 32.120 31.700 0.106 0.000 0.842 5 R N 4.073 124.576 120.500 0.005 0.000 2.267 5 R HA 0.235 4.576 4.340 0.001 0.000 0.319 5 R C -0.425 175.961 176.300 0.143 0.000 1.067 5 R CA -0.233 55.881 56.100 0.023 0.000 0.936 5 R CB 0.255 30.499 30.300 -0.094 0.000 1.006 5 R HN 0.359 nan 8.270 nan 0.000 0.452 6 R N 4.293 124.846 120.500 0.087 0.000 2.625 6 R HA 0.203 4.544 4.340 0.001 0.000 0.286 6 R C -1.419 174.903 176.300 0.036 0.000 1.406 6 R CA -0.748 55.387 56.100 0.058 0.000 1.052 6 R CB 1.191 31.509 30.300 0.029 0.000 1.203 6 R HN 0.882 nan 8.270 nan 0.000 0.502 7 D N -0.077 120.350 120.400 0.044 0.000 2.895 7 D HA 0.357 4.998 4.640 0.001 0.000 0.320 7 D C 0.577 176.882 176.300 0.009 0.000 1.249 7 D CA -0.651 53.365 54.000 0.027 0.000 0.997 7 D CB 0.183 41.007 40.800 0.040 0.000 1.430 7 D HN 0.062 nan 8.370 nan 0.000 0.558 8 A N -0.861 121.963 122.820 0.007 0.000 2.066 8 A HA -0.043 4.277 4.320 0.001 0.000 0.218 8 A C 1.537 179.115 177.584 -0.010 0.000 1.157 8 A CA 1.155 53.187 52.037 -0.009 0.000 0.670 8 A CB -0.638 18.360 19.000 -0.005 0.000 0.804 8 A HN 0.563 nan 8.150 nan 0.000 0.453 9 E N -3.127 117.087 120.200 0.023 0.000 2.431 9 E HA 0.157 4.507 4.350 0.001 0.000 0.200 9 E C -0.850 175.789 176.600 0.066 0.000 0.995 9 E CA -0.015 56.408 56.400 0.039 0.000 0.915 9 E CB 0.400 30.138 29.700 0.063 0.000 0.930 9 E HN 0.598 nan 8.360 nan 0.000 0.496 10 Y N 0.737 121.003 120.300 -0.057 0.000 2.396 10 Y HA 0.293 4.844 4.550 0.000 0.000 0.332 10 Y C -2.793 173.013 175.900 -0.157 0.000 1.034 10 Y CA -2.815 55.236 58.100 -0.082 0.000 1.057 10 Y CB 1.783 40.245 38.460 0.003 0.000 1.220 10 Y HN -0.171 nan 8.280 nan 0.000 0.440 11 P HA 0.143 nan 4.420 nan 0.000 0.269 11 P C -2.715 174.163 177.300 -0.704 0.000 1.215 11 P CA -0.973 61.244 63.100 -1.472 0.000 0.780 11 P CB 0.217 30.840 31.700 -1.795 0.000 0.898 12 P HA 0.059 nan 4.420 nan 0.000 0.267 12 P C -1.988 175.202 177.300 -0.183 0.000 1.205 12 P CA -0.917 62.054 63.100 -0.215 0.000 0.765 12 P CB -0.366 31.268 31.700 -0.110 0.000 0.828 13 P HA -0.190 nan 4.420 nan 0.000 0.218 13 P C 1.432 178.692 177.300 -0.066 0.000 1.149 13 P CA 1.318 64.360 63.100 -0.097 0.000 0.817 13 P CB -0.140 31.521 31.700 -0.065 0.000 0.785 14 E N -0.088 120.084 120.200 -0.048 0.000 2.150 14 E HA -0.160 4.190 4.350 0.001 0.000 0.193 14 E C 1.875 178.465 176.600 -0.015 0.000 0.985 14 E CA 1.043 57.428 56.400 -0.024 0.000 0.814 14 E CB -1.274 28.418 29.700 -0.014 0.000 0.752 14 E HN 0.206 nan 8.360 nan 0.000 0.466 15 L N 0.935 122.143 121.223 -0.025 0.000 2.095 15 L HA 0.016 4.356 4.340 0.001 0.000 0.204 15 L C 2.452 179.331 176.870 0.016 0.000 1.080 15 L CA 1.219 56.065 54.840 0.009 0.000 0.759 15 L CB -0.482 41.591 42.059 0.023 0.000 0.914 15 L HN 0.061 nan 8.230 nan 0.000 0.439 16 L N -0.409 120.790 121.223 -0.041 0.000 2.083 16 L HA -0.217 4.123 4.340 0.001 0.000 0.209 16 L C 2.584 179.454 176.870 0.001 0.000 1.083 16 L CA 1.721 56.546 54.840 -0.026 0.000 0.752 16 L CB -0.702 41.297 42.059 -0.099 0.000 0.899 16 L HN 0.461 nan 8.230 nan 0.000 0.433 17 E N 0.591 120.786 120.200 -0.008 0.000 2.077 17 E HA -0.237 4.114 4.350 0.001 0.000 0.193 17 E C 2.208 178.823 176.600 0.025 0.000 0.989 17 E CA 1.218 57.622 56.400 0.006 0.000 0.800 17 E CB 0.034 29.733 29.700 -0.002 0.000 0.746 17 E HN 0.461 nan 8.360 nan 0.000 0.452 18 A N 0.773 123.609 122.820 0.028 0.000 1.968 18 A HA -0.066 4.254 4.320 0.001 0.000 0.217 18 A C 2.127 179.744 177.584 0.055 0.000 1.169 18 A CA 0.686 52.746 52.037 0.038 0.000 0.638 18 A CB -0.391 18.630 19.000 0.035 0.000 0.812 18 A HN 0.290 nan 8.150 nan 0.000 0.446 19 L N -0.947 120.318 121.223 0.069 0.000 2.217 19 L HA -0.113 4.227 4.340 0.001 0.000 0.211 19 L C 2.459 179.400 176.870 0.118 0.000 1.107 19 L CA 1.313 56.209 54.840 0.093 0.000 0.783 19 L CB -0.259 41.871 42.059 0.119 0.000 0.919 19 L HN 0.304 nan 8.230 nan 0.000 0.442 20 K N 1.088 121.547 120.400 0.098 0.000 2.032 20 K HA -0.141 4.179 4.320 0.001 0.000 0.209 20 K C -0.628 176.065 176.600 0.156 0.000 1.048 20 K CA 1.623 57.985 56.287 0.125 0.000 0.927 20 K CB -1.280 31.262 32.500 0.071 0.000 0.712 20 K HN 0.147 nan 8.250 nan 0.000 0.441 21 P HA -0.117 nan 4.420 nan 0.000 0.221 21 P C 1.179 178.525 177.300 0.077 0.000 1.150 21 P CA 1.193 64.343 63.100 0.083 0.000 0.800 21 P CB -0.004 31.729 31.700 0.055 0.000 0.787 22 L N -0.919 120.354 121.223 0.084 0.000 2.072 22 L HA -0.137 4.203 4.340 0.001 0.000 0.205 22 L C 2.931 179.838 176.870 0.062 0.000 1.079 22 L CA 1.597 56.468 54.840 0.052 0.000 0.752 22 L CB -1.558 40.523 42.059 0.037 0.000 0.906 22 L HN 0.081 nan 8.230 nan 0.000 0.436 23 H N 0.616 119.732 119.070 0.077 0.000 2.352 23 H HA -0.205 4.351 4.556 0.001 0.000 0.299 23 H C 1.820 177.248 175.328 0.166 0.000 1.097 23 H CA 2.137 58.300 56.048 0.191 0.000 1.311 23 H CB -0.031 29.848 29.762 0.196 0.000 1.377 23 H HN 0.230 nan 8.280 nan 0.000 0.504 24 D N 0.183 120.575 120.400 -0.013 0.000 2.117 24 D HA -0.131 4.510 4.640 0.001 0.000 0.197 24 D C 2.431 178.680 176.300 -0.085 0.000 0.987 24 D CA 1.425 55.380 54.000 -0.074 0.000 0.829 24 D CB -0.215 40.614 40.800 0.049 0.000 0.961 24 D HN 0.495 nan 8.370 nan 0.000 0.460 25 I N 0.455 121.004 120.570 -0.035 0.000 2.142 25 I HA -0.282 3.888 4.170 0.001 0.000 0.240 25 I C 2.429 178.524 176.117 -0.036 0.000 1.078 25 I CA 0.838 62.123 61.300 -0.026 0.000 1.343 25 I CB -0.128 37.867 38.000 -0.008 0.000 1.046 25 I HN 0.059 nan 8.210 nan 0.000 0.405 26 c N 0.522 119.099 118.600 -0.038 0.000 2.450 26 c HA -0.002 4.568 4.570 0.001 0.000 0.279 26 c C 3.136 177.290 174.090 0.107 0.000 1.335 26 c CA 0.602 56.933 56.329 0.004 0.000 1.749 26 c CB -1.196 41.232 42.510 -0.137 0.000 1.963 26 c HN 0.581 nan 8.230 nan 0.000 0.501 27 A N 0.665 123.484 122.820 -0.002 0.000 1.933 27 A HA -0.225 4.095 4.320 0.001 0.000 0.218 27 A C 2.202 179.750 177.584 -0.060 0.000 1.175 27 A CA 2.011 53.984 52.037 -0.106 0.000 0.628 27 A CB -0.483 18.294 19.000 -0.371 0.000 0.814 27 A HN 0.675 nan 8.150 nan 0.000 0.444 28 K N -0.179 120.187 120.400 -0.056 0.000 2.116 28 K HA -0.057 4.263 4.320 0.001 0.000 0.203 28 K C 1.924 178.514 176.600 -0.018 0.000 1.052 28 K CA 1.256 57.523 56.287 -0.032 0.000 0.952 28 K CB -0.121 32.363 32.500 -0.028 0.000 0.729 28 K HN 0.404 nan 8.250 nan 0.000 0.446 29 K N -0.280 120.114 120.400 -0.011 0.000 2.097 29 K HA -0.101 4.219 4.320 0.001 0.000 0.206 29 K C 1.998 178.596 176.600 -0.003 0.000 1.049 29 K CA 1.905 58.187 56.287 -0.009 0.000 0.933 29 K CB 0.022 32.513 32.500 -0.015 0.000 0.717 29 K HN 0.394 nan 8.250 nan 0.000 0.442 30 T N -4.216 110.347 114.554 0.015 0.000 3.015 30 T HA 0.185 4.535 4.350 0.001 0.000 0.250 30 T C 1.434 176.133 174.700 -0.001 0.000 1.057 30 T CA 0.537 62.648 62.100 0.019 0.000 1.066 30 T CB 0.663 69.572 68.868 0.068 0.000 0.959 30 T HN 0.297 nan 8.240 nan 0.000 0.488 31 G N 1.084 109.877 108.800 -0.013 0.000 2.162 31 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 31 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 31 G C 0.232 175.108 174.900 -0.040 0.000 0.976 31 G CA 0.156 45.242 45.100 -0.025 0.000 0.655 31 G HN 0.927 nan 8.290 nan 0.000 0.533 32 V N 2.153 122.029 119.914 -0.063 0.000 2.763 32 V HA 0.517 4.638 4.120 0.001 0.000 0.306 32 V C 1.416 177.450 176.094 -0.100 0.000 1.059 32 V CA 0.948 63.185 62.300 -0.104 0.000 1.138 32 V CB 0.915 32.605 31.823 -0.221 0.000 0.940 32 V HN 1.055 nan 8.190 nan 0.000 0.489 33 T N 2.423 116.942 114.554 -0.059 0.000 2.904 33 T HA 0.220 4.570 4.350 0.001 0.000 0.290 33 T C 0.745 175.424 174.700 -0.035 0.000 1.018 33 T CA -0.283 61.798 62.100 -0.032 0.000 1.075 33 T CB 0.947 69.811 68.868 -0.007 0.000 0.986 33 T HN 0.704 nan 8.240 nan 0.000 0.523 34 D N 0.957 121.351 120.400 -0.010 0.000 2.123 34 D HA -0.103 4.537 4.640 0.001 0.000 0.196 34 D C 1.932 178.238 176.300 0.011 0.000 0.992 34 D CA 1.457 55.458 54.000 0.002 0.000 0.833 34 D CB -0.088 40.719 40.800 0.011 0.000 0.954 34 D HN 0.801 nan 8.370 nan 0.000 0.455 35 E N 0.265 120.472 120.200 0.012 0.000 2.106 35 E HA -0.094 4.256 4.350 0.001 0.000 0.192 35 E C 2.080 178.708 176.600 0.046 0.000 0.984 35 E CA 0.832 57.242 56.400 0.016 0.000 0.806 35 E CB -0.029 29.667 29.700 -0.006 0.000 0.750 35 E HN 0.215 nan 8.360 nan 0.000 0.458 36 A N 1.149 124.016 122.820 0.077 0.000 1.933 36 A HA -0.168 4.152 4.320 0.001 0.000 0.218 36 A C 2.131 179.898 177.584 0.306 0.000 1.175 36 A CA 1.008 53.188 52.037 0.238 0.000 0.628 36 A CB -0.475 18.660 19.000 0.225 0.000 0.814 36 A HN 0.127 nan 8.150 nan 0.000 0.444 37 I N -0.867 119.776 120.570 0.123 0.000 2.163 37 I HA -0.203 3.967 4.170 0.001 0.000 0.240 37 I C 2.410 178.657 176.117 0.216 0.000 1.081 37 I CA 1.520 62.892 61.300 0.119 0.000 1.353 37 I CB -0.196 37.788 38.000 -0.026 0.000 1.054 37 I HN 0.383 nan 8.210 nan 0.000 0.407 38 I N 0.700 121.358 120.570 0.147 0.000 2.394 38 I HA -0.279 3.891 4.170 0.001 0.000 0.251 38 I C 2.445 178.667 176.117 0.176 0.000 1.136 38 I CA 1.325 62.710 61.300 0.142 0.000 1.425 38 I CB 0.053 38.099 38.000 0.076 0.000 1.079 38 I HN 0.208 nan 8.210 nan 0.000 0.425 39 E N 0.751 121.057 120.200 0.178 0.000 2.051 39 E HA -0.312 4.038 4.350 0.001 0.000 0.192 39 E C 2.003 178.775 176.600 0.288 0.000 0.991 39 E CA 1.847 58.343 56.400 0.160 0.000 0.799 39 E CB -0.529 29.170 29.700 -0.002 0.000 0.748 39 E HN 0.512 nan 8.360 nan 0.000 0.449 40 F N 0.165 120.320 119.950 0.340 0.000 2.134 40 F HA -0.185 4.342 4.527 0.000 0.000 0.299 40 F C 2.620 178.625 175.800 0.341 0.000 1.097 40 F CA 1.649 59.842 58.000 0.320 0.000 1.264 40 F CB -0.502 38.643 39.000 0.242 0.000 1.001 40 F HN 0.090 nan 8.300 nan 0.000 0.479 41 S N -0.307 115.705 115.700 0.521 0.000 2.343 41 S HA -0.192 4.278 4.470 0.001 0.000 0.219 41 S C 1.576 176.382 174.600 0.344 0.000 1.033 41 S CA 2.041 60.527 58.200 0.476 0.000 1.014 41 S CB -0.332 63.066 63.200 0.330 0.000 0.915 41 S HN 0.433 nan 8.310 nan 0.000 0.435 42 D N -0.489 120.044 120.400 0.221 0.000 2.423 42 D HA 0.307 4.947 4.640 0.001 0.000 0.208 42 D C 0.916 177.271 176.300 0.093 0.000 1.068 42 D CA 0.618 54.706 54.000 0.148 0.000 0.860 42 D CB 0.382 41.248 40.800 0.111 0.000 0.992 42 D HN 0.443 nan 8.370 nan 0.000 0.504 43 G N 0.401 109.247 108.800 0.076 0.000 3.341 43 G HA2 0.352 4.313 3.960 0.001 0.000 0.177 43 G HA3 0.352 4.313 3.960 0.001 0.000 0.177 43 G C -0.341 174.547 174.900 -0.020 0.000 1.236 43 G CA -0.516 44.600 45.100 0.028 0.000 0.888 43 G HN 0.109 nan 8.290 nan 0.000 0.644 44 K N -0.351 120.035 120.400 -0.022 0.000 2.087 44 K HA 0.567 4.888 4.320 0.001 0.000 0.255 44 K C -0.324 176.197 176.600 -0.132 0.000 0.988 44 K CA -0.667 55.578 56.287 -0.070 0.000 0.915 44 K CB 1.875 34.362 32.500 -0.020 0.000 1.043 44 K HN 0.279 nan 8.250 nan 0.000 0.457 45 I N 2.978 123.378 120.570 -0.283 0.000 2.752 45 I HA -0.074 4.096 4.170 0.001 0.000 0.289 45 I C 0.101 176.296 176.117 0.129 0.000 1.197 45 I CA 0.523 61.624 61.300 -0.333 0.000 1.432 45 I CB -0.308 37.518 38.000 -0.290 0.000 1.359 45 I HN 0.837 nan 8.210 nan 0.000 0.571 46 H N 2.707 121.944 119.070 0.278 0.000 3.016 46 H HA 0.569 5.126 4.556 0.001 0.000 0.362 46 H C -1.366 174.208 175.328 0.411 0.000 1.233 46 H CA -1.141 55.075 56.048 0.280 0.000 1.124 46 H CB 1.127 30.997 29.762 0.179 0.000 1.850 46 H HN 0.495 nan 8.280 nan 0.000 0.549 47 E N 1.219 121.541 120.200 0.203 0.000 2.133 47 E HA 0.261 4.611 4.350 0.001 0.000 0.274 47 E C -1.444 175.100 176.600 -0.093 0.000 0.930 47 E CA -0.805 55.573 56.400 -0.036 0.000 0.770 47 E CB 1.002 30.724 29.700 0.037 0.000 1.104 47 E HN 0.617 nan 8.360 nan 0.000 0.403 48 D N 4.008 124.238 120.400 -0.282 0.000 2.891 48 D HA 0.048 4.688 4.640 0.001 0.000 0.224 48 D C 0.227 176.389 176.300 -0.231 0.000 1.321 48 D CA -0.352 53.564 54.000 -0.140 0.000 0.929 48 D CB 1.447 42.239 40.800 -0.014 0.000 1.551 48 D HN 0.386 nan 8.370 nan 0.000 0.574 49 E N 2.544 122.647 120.200 -0.162 0.000 2.110 49 E HA -0.118 4.233 4.350 0.001 0.000 0.193 49 E C 1.252 177.782 176.600 -0.117 0.000 0.988 49 E CA 0.984 57.290 56.400 -0.157 0.000 0.804 49 E CB 0.241 29.883 29.700 -0.097 0.000 0.745 49 E HN 0.574 nan 8.360 nan 0.000 0.458 50 K N 0.492 120.845 120.400 -0.079 0.000 2.097 50 K HA -0.115 4.205 4.320 0.001 0.000 0.205 50 K C 2.225 178.802 176.600 -0.038 0.000 1.050 50 K CA 0.670 56.930 56.287 -0.046 0.000 0.938 50 K CB -0.200 32.280 32.500 -0.033 0.000 0.718 50 K HN -0.006 nan 8.250 nan 0.000 0.442 51 L N 2.133 123.305 121.223 -0.085 0.000 2.046 51 L HA -0.188 4.152 4.340 0.001 0.000 0.208 51 L C 1.784 178.599 176.870 -0.092 0.000 1.077 51 L CA 1.802 56.587 54.840 -0.091 0.000 0.747 51 L CB -0.207 41.751 42.059 -0.169 0.000 0.896 51 L HN 0.015 nan 8.230 nan 0.000 0.432 52 K N -1.274 119.015 120.400 -0.185 0.000 2.032 52 K HA -0.206 4.114 4.320 0.001 0.000 0.209 52 K C 2.128 178.714 176.600 -0.023 0.000 1.048 52 K CA 1.820 58.031 56.287 -0.126 0.000 0.927 52 K CB -0.787 31.582 32.500 -0.219 0.000 0.712 52 K HN 0.418 nan 8.250 nan 0.000 0.441 53 c N 0.167 118.754 118.600 -0.022 0.000 2.422 53 c HA -0.122 4.448 4.570 0.001 0.000 0.279 53 c C 2.543 176.647 174.090 0.022 0.000 1.305 53 c CA 0.192 56.523 56.329 0.004 0.000 1.757 53 c CB -0.860 41.646 42.510 -0.007 0.000 1.962 53 c HN 0.453 nan 8.230 nan 0.000 0.499 54 Y N 1.353 121.597 120.300 -0.093 0.000 2.181 54 Y HA -0.214 4.336 4.550 0.001 0.000 0.288 54 Y C 2.360 178.180 175.900 -0.133 0.000 1.146 54 Y CA 1.772 59.812 58.100 -0.100 0.000 1.164 54 Y CB -0.511 37.888 38.460 -0.101 0.000 0.982 54 Y HN 0.262 nan 8.280 nan 0.000 0.515 55 M N 0.023 119.516 119.600 -0.179 0.000 2.086 55 M HA -0.229 4.251 4.480 0.001 0.000 0.261 55 M C 2.112 178.241 176.300 -0.286 0.000 1.067 55 M CA 2.183 57.259 55.300 -0.374 0.000 1.116 55 M CB -0.564 31.860 32.600 -0.293 0.000 1.348 55 M HN 0.328 nan 8.290 nan 0.000 0.407 56 N N 0.140 118.844 118.700 0.007 0.000 2.084 56 N HA -0.193 4.547 4.740 0.001 0.000 0.190 56 N C 1.817 177.441 175.510 0.190 0.000 1.030 56 N CA 1.680 54.870 53.050 0.233 0.000 0.849 56 N CB -0.421 38.184 38.487 0.197 0.000 1.012 56 N HN 0.463 nan 8.380 nan 0.000 0.423 57 c N -0.039 118.551 118.600 -0.018 0.000 2.425 57 c HA 0.030 4.600 4.570 0.001 0.000 0.277 57 c C 2.583 176.636 174.090 -0.062 0.000 1.280 57 c CA 0.449 56.753 56.329 -0.042 0.000 1.744 57 c CB -1.513 40.930 42.510 -0.112 0.000 1.989 57 c HN 0.564 nan 8.230 nan 0.000 0.491 58 L N -0.312 120.738 121.223 -0.288 0.000 2.083 58 L HA -0.081 4.260 4.340 0.001 0.000 0.209 58 L C 2.536 179.373 176.870 -0.056 0.000 1.083 58 L CA 1.528 56.200 54.840 -0.279 0.000 0.752 58 L CB -0.728 41.036 42.059 -0.491 0.000 0.899 58 L HN 0.254 nan 8.230 nan 0.000 0.433 59 F N -0.286 119.708 119.950 0.073 0.000 2.134 59 F HA -0.198 4.330 4.527 0.001 0.000 0.299 59 F C 2.564 178.368 175.800 0.006 0.000 1.097 59 F CA 1.341 59.380 58.000 0.065 0.000 1.264 59 F CB -1.015 38.032 39.000 0.078 0.000 1.001 59 F HN 0.094 nan 8.300 nan 0.000 0.479 60 H N -0.380 118.810 119.070 0.201 0.000 2.357 60 H HA -0.080 4.477 4.556 0.001 0.000 0.301 60 H C 2.111 177.481 175.328 0.070 0.000 1.082 60 H CA 1.646 57.761 56.048 0.111 0.000 1.342 60 H CB -0.158 29.648 29.762 0.073 0.000 1.389 60 H HN 0.058 nan 8.280 nan 0.000 0.511 61 E N 0.191 120.489 120.200 0.162 0.000 2.208 61 E HA -0.010 4.340 4.350 0.001 0.000 0.193 61 E C 2.111 178.754 176.600 0.072 0.000 0.988 61 E CA 0.785 57.237 56.400 0.087 0.000 0.828 61 E CB -0.156 29.567 29.700 0.039 0.000 0.763 61 E HN 0.482 nan 8.360 nan 0.000 0.478 62 A N 1.060 123.930 122.820 0.085 0.000 2.206 62 A HA -0.052 4.269 4.320 0.001 0.000 0.211 62 A C 0.414 178.041 177.584 0.072 0.000 1.158 62 A CA 0.160 52.246 52.037 0.082 0.000 0.761 62 A CB -0.061 19.006 19.000 0.113 0.000 0.801 62 A HN -0.002 nan 8.150 nan 0.000 0.473 63 K N -1.348 119.089 120.400 0.063 0.000 3.162 63 K HA -0.132 4.188 4.320 0.001 0.000 0.268 63 K C 0.360 176.971 176.600 0.018 0.000 1.062 63 K CA 0.973 57.277 56.287 0.028 0.000 0.769 63 K CB -2.761 29.751 32.500 0.020 0.000 1.274 63 K HN 1.130 nan 8.250 nan 0.000 0.478 64 V N -2.131 117.805 119.914 0.036 0.000 3.085 64 V HA 0.310 4.431 4.120 0.001 0.000 0.345 64 V C 0.463 176.548 176.094 -0.014 0.000 1.397 64 V CA -0.032 62.288 62.300 0.034 0.000 1.165 64 V CB 0.808 32.693 31.823 0.103 0.000 1.153 64 V HN 0.189 nan 8.190 nan 0.000 0.495 65 V N -1.211 118.662 119.914 -0.069 0.000 2.881 65 V HA 0.818 4.938 4.120 0.001 0.000 0.316 65 V C -0.011 176.056 176.094 -0.045 0.000 1.070 65 V CA -0.365 61.863 62.300 -0.119 0.000 0.976 65 V CB 1.804 33.424 31.823 -0.338 0.000 1.038 65 V HN 0.482 nan 8.190 nan 0.000 0.446 66 D N 0.598 120.997 120.400 -0.003 0.000 2.478 66 D HA 0.197 4.837 4.640 0.001 0.000 0.269 66 D C 0.547 176.852 176.300 0.008 0.000 1.232 66 D CA -0.348 53.674 54.000 0.037 0.000 1.059 66 D CB 0.294 41.147 40.800 0.089 0.000 1.104 66 D HN 0.488 nan 8.370 nan 0.000 0.566 67 D N -1.037 119.376 120.400 0.022 0.000 2.311 67 D HA -0.116 4.524 4.640 0.001 0.000 0.212 67 D C 0.702 177.022 176.300 0.034 0.000 0.972 67 D CA 0.761 54.776 54.000 0.025 0.000 0.887 67 D CB -0.173 40.640 40.800 0.022 0.000 0.915 67 D HN 0.347 nan 8.370 nan 0.000 0.497 68 N N -0.433 118.285 118.700 0.031 0.000 2.336 68 N HA 0.085 4.825 4.740 0.001 0.000 0.189 68 N C 1.440 176.990 175.510 0.067 0.000 1.113 68 N CA 0.770 53.843 53.050 0.039 0.000 0.858 68 N CB 1.193 39.693 38.487 0.022 0.000 0.970 68 N HN 0.235 nan 8.380 nan 0.000 0.471 69 G N 0.582 109.417 108.800 0.058 0.000 2.176 69 G HA2 -0.221 3.739 3.960 0.001 0.000 0.253 69 G HA3 -0.221 3.739 3.960 0.001 0.000 0.253 69 G C -0.280 174.613 174.900 -0.011 0.000 0.979 69 G CA -0.120 45.029 45.100 0.081 0.000 0.641 69 G HN 0.281 nan 8.290 nan 0.000 0.530 70 D N 0.529 120.917 120.400 -0.020 0.000 2.341 70 D HA 0.378 5.019 4.640 0.001 0.000 0.245 70 D C 1.074 177.302 176.300 -0.119 0.000 1.106 70 D CA -0.157 53.809 54.000 -0.057 0.000 0.905 70 D CB 1.796 42.564 40.800 -0.054 0.000 1.202 70 D HN 0.094 nan 8.370 nan 0.000 0.426 71 V N 2.755 122.544 119.914 -0.207 0.000 2.617 71 V HA -0.127 3.994 4.120 0.001 0.000 0.304 71 V C 0.724 176.734 176.094 -0.139 0.000 1.040 71 V CA 0.535 62.656 62.300 -0.299 0.000 1.149 71 V CB 0.273 31.748 31.823 -0.580 0.000 0.914 71 V HN 0.470 nan 8.190 nan 0.000 0.487 72 H N 5.703 124.685 119.070 -0.148 0.000 2.641 72 H HA 0.312 4.869 4.556 0.000 0.000 0.295 72 H C 0.594 175.887 175.328 -0.058 0.000 1.070 72 H CA -0.434 55.566 56.048 -0.079 0.000 1.257 72 H CB 1.204 30.933 29.762 -0.055 0.000 1.393 72 H HN 0.622 nan 8.280 nan 0.000 0.464 73 L N 3.331 124.521 121.223 -0.056 0.000 2.201 73 L HA -0.139 4.202 4.340 0.001 0.000 0.212 73 L C 2.007 178.949 176.870 0.121 0.000 1.105 73 L CA 1.075 55.925 54.840 0.017 0.000 0.775 73 L CB 0.044 42.075 42.059 -0.047 0.000 0.913 73 L HN 0.598 nan 8.230 nan 0.000 0.440 74 E N 0.179 120.519 120.200 0.233 0.000 2.072 74 E HA -0.188 4.163 4.350 0.001 0.000 0.190 74 E C 2.114 178.849 176.600 0.225 0.000 0.982 74 E CA 0.846 57.405 56.400 0.264 0.000 0.803 74 E CB 0.007 29.880 29.700 0.289 0.000 0.755 74 E HN 0.411 nan 8.360 nan 0.000 0.453 75 K N 0.600 121.145 120.400 0.243 0.000 2.057 75 K HA -0.164 4.157 4.320 0.001 0.000 0.207 75 K C 2.222 178.872 176.600 0.083 0.000 1.049 75 K CA 0.877 57.188 56.287 0.039 0.000 0.931 75 K CB -0.183 32.265 32.500 -0.087 0.000 0.714 75 K HN 0.033 nan 8.250 nan 0.000 0.440 76 L N 0.825 122.119 121.223 0.118 0.000 1.994 76 L HA -0.197 4.144 4.340 0.001 0.000 0.208 76 L C 2.243 179.184 176.870 0.118 0.000 1.071 76 L CA 1.892 56.795 54.840 0.105 0.000 0.745 76 L CB -0.779 41.337 42.059 0.094 0.000 0.892 76 L HN 0.276 nan 8.230 nan 0.000 0.431 77 H N -1.322 117.743 119.070 -0.009 0.000 2.352 77 H HA -0.175 4.381 4.556 0.000 0.000 0.299 77 H C 1.393 176.728 175.328 0.012 0.000 1.097 77 H CA 1.334 57.355 56.048 -0.046 0.000 1.311 77 H CB 0.300 30.013 29.762 -0.081 0.000 1.377 77 H HN 0.410 nan 8.280 nan 0.000 0.504 78 D N -0.377 120.062 120.400 0.065 0.000 2.269 78 D HA -0.067 4.573 4.640 0.001 0.000 0.208 78 D C 2.017 178.325 176.300 0.013 0.000 0.963 78 D CA 0.584 54.584 54.000 -0.001 0.000 0.864 78 D CB 0.012 40.818 40.800 0.009 0.000 0.936 78 D HN 0.256 nan 8.370 nan 0.000 0.505 79 S N -0.177 115.545 115.700 0.038 0.000 2.489 79 S HA 0.065 4.535 4.470 0.001 0.000 0.228 79 S C 1.088 175.711 174.600 0.039 0.000 0.995 79 S CA 0.017 58.239 58.200 0.036 0.000 0.934 79 S CB 0.361 63.591 63.200 0.051 0.000 0.771 79 S HN 0.191 nan 8.310 nan 0.000 0.522 80 L N 2.047 123.297 121.223 0.045 0.000 2.439 80 L HA 0.322 4.662 4.340 0.001 0.000 0.261 80 L C -2.319 174.576 176.870 0.043 0.000 1.153 80 L CA -2.372 52.500 54.840 0.053 0.000 0.808 80 L CB -0.214 41.889 42.059 0.072 0.000 1.126 80 L HN -0.094 nan 8.230 nan 0.000 0.460 81 P HA 0.033 nan 4.420 nan 0.000 0.266 81 P C -0.049 177.279 177.300 0.047 0.000 1.195 81 P CA -0.097 63.025 63.100 0.037 0.000 0.768 81 P CB 0.364 32.086 31.700 0.038 0.000 0.838 82 N N 1.139 119.853 118.700 0.023 0.000 2.132 82 N HA -0.175 4.566 4.740 0.001 0.000 0.191 82 N C 1.587 177.129 175.510 0.054 0.000 1.015 82 N CA 1.923 54.984 53.050 0.018 0.000 0.864 82 N CB -0.797 37.675 38.487 -0.026 0.000 1.006 82 N HN 0.524 nan 8.380 nan 0.000 0.430 83 S N -0.131 115.601 115.700 0.053 0.000 2.469 83 S HA -0.029 4.442 4.470 0.001 0.000 0.238 83 S C 1.667 176.322 174.600 0.093 0.000 0.998 83 S CA 0.716 58.956 58.200 0.067 0.000 0.957 83 S CB -0.198 63.044 63.200 0.070 0.000 0.764 83 S HN 0.291 nan 8.310 nan 0.000 0.514 84 M N 0.238 119.907 119.600 0.115 0.000 2.371 84 M HA 0.202 4.682 4.480 0.001 0.000 0.246 84 M C 1.879 178.256 176.300 0.128 0.000 1.103 84 M CA 0.006 55.381 55.300 0.125 0.000 1.010 84 M CB -0.103 32.589 32.600 0.153 0.000 1.457 84 M HN 0.434 nan 8.290 nan 0.000 0.486 85 H N 1.478 120.575 119.070 0.045 0.000 2.319 85 H HA -0.172 4.385 4.556 0.000 0.000 0.299 85 H C 0.900 176.333 175.328 0.174 0.000 1.092 85 H CA 2.072 58.164 56.048 0.074 0.000 1.302 85 H CB 0.315 30.039 29.762 -0.063 0.000 1.373 85 H HN 0.302 nan 8.280 nan 0.000 0.497 86 D N 0.310 120.827 120.400 0.195 0.000 2.149 86 D HA -0.058 4.582 4.640 0.001 0.000 0.201 86 D C 2.568 178.918 176.300 0.083 0.000 0.972 86 D CA 0.527 54.605 54.000 0.130 0.000 0.835 86 D CB -0.132 40.778 40.800 0.183 0.000 0.966 86 D HN 0.433 nan 8.370 nan 0.000 0.476 87 I N 1.303 121.884 120.570 0.017 0.000 2.226 87 I HA -0.261 3.909 4.170 0.001 0.000 0.245 87 I C 2.442 178.526 176.117 -0.055 0.000 1.100 87 I CA 1.118 62.374 61.300 -0.072 0.000 1.374 87 I CB -0.115 37.713 38.000 -0.288 0.000 1.057 87 I HN -0.076 nan 8.210 nan 0.000 0.413 88 A N 0.115 122.885 122.820 -0.084 0.000 1.930 88 A HA -0.236 4.085 4.320 0.001 0.000 0.217 88 A C 2.353 179.729 177.584 -0.348 0.000 1.175 88 A CA 1.649 53.556 52.037 -0.218 0.000 0.627 88 A CB -0.589 18.313 19.000 -0.163 0.000 0.815 88 A HN 0.428 nan 8.150 nan 0.000 0.443 89 M N -1.249 118.124 119.600 -0.379 0.000 2.086 89 M HA -0.183 4.297 4.480 0.001 0.000 0.261 89 M C 2.042 178.146 176.300 -0.326 0.000 1.067 89 M CA 1.777 56.784 55.300 -0.488 0.000 1.116 89 M CB -0.322 32.012 32.600 -0.443 0.000 1.348 89 M HN 0.531 nan 8.290 nan 0.000 0.407 90 H N -0.398 118.606 119.070 -0.109 0.000 2.423 90 H HA -0.045 4.511 4.556 0.001 0.000 0.297 90 H C 1.953 177.260 175.328 -0.036 0.000 1.075 90 H CA 1.823 57.838 56.048 -0.054 0.000 1.342 90 H CB -0.345 29.401 29.762 -0.027 0.000 1.395 90 H HN 0.522 nan 8.280 nan 0.000 0.530 91 M N -0.639 118.990 119.600 0.048 0.000 2.394 91 M HA 0.008 4.489 4.480 0.001 0.000 0.264 91 M C 2.236 178.590 176.300 0.090 0.000 1.073 91 M CA 1.241 56.577 55.300 0.059 0.000 1.111 91 M CB 0.210 32.814 32.600 0.007 0.000 1.401 91 M HN 0.151 nan 8.290 nan 0.000 0.448 92 G N 0.798 109.586 108.800 -0.020 0.000 3.020 92 G HA2 -0.017 3.944 3.960 0.001 0.000 0.217 92 G HA3 -0.017 3.944 3.960 0.001 0.000 0.217 92 G C 1.399 176.325 174.900 0.043 0.000 1.144 92 G CA -0.189 44.969 45.100 0.097 0.000 0.760 92 G HN 0.522 nan 8.290 nan 0.000 0.548 93 K N -0.029 120.360 120.400 -0.019 0.000 2.365 93 K HA 0.105 4.426 4.320 0.001 0.000 0.199 93 K C 1.212 177.806 176.600 -0.010 0.000 1.045 93 K CA 0.360 56.621 56.287 -0.044 0.000 0.962 93 K CB 0.184 32.653 32.500 -0.052 0.000 0.759 93 K HN -0.050 nan 8.250 nan 0.000 0.469 94 R N 0.574 121.091 120.500 0.028 0.000 2.700 94 R HA 0.201 4.542 4.340 0.001 0.000 0.377 94 R C -0.550 175.786 176.300 0.060 0.000 1.130 94 R CA -0.124 55.999 56.100 0.039 0.000 1.055 94 R CB 0.284 30.607 30.300 0.038 0.000 1.387 94 R HN 0.175 nan 8.270 nan 0.000 0.580 95 c N 0.586 119.233 118.600 0.078 0.000 2.913 95 c HA 0.325 4.896 4.570 0.001 0.000 0.246 95 c C 1.849 176.033 174.090 0.156 0.000 1.857 95 c CA -0.456 55.964 56.329 0.151 0.000 1.690 95 c CB -0.625 41.907 42.510 0.037 0.000 3.235 95 c HN 0.388 nan 8.230 nan 0.000 0.475 96 L N -0.501 120.667 121.223 -0.092 0.000 2.240 96 L HA 0.031 4.372 4.340 0.001 0.000 0.211 96 L C 0.004 176.553 176.870 -0.535 0.000 1.106 96 L CA 1.412 55.984 54.840 -0.447 0.000 0.793 96 L CB -0.146 41.337 42.059 -0.961 0.000 0.927 96 L HN 0.404 nan 8.230 nan 0.000 0.446 97 Y N -0.395 119.866 120.300 -0.064 0.000 2.749 97 Y HA 0.390 4.940 4.550 0.000 0.000 0.343 97 Y C -2.258 173.213 175.900 -0.715 0.000 1.015 97 Y CA -3.742 54.199 58.100 -0.266 0.000 1.270 97 Y CB -0.010 38.344 38.460 -0.177 0.000 1.097 97 Y HN -0.128 nan 8.280 nan 0.000 0.571 98 P HA 0.101 nan 4.420 nan 0.000 0.269 98 P C -0.471 176.198 177.300 -1.050 0.000 1.209 98 P CA 0.031 62.369 63.100 -1.270 0.000 0.776 98 P CB 0.976 32.394 31.700 -0.471 0.000 0.876 99 E N 0.712 120.042 120.200 -1.449 0.000 2.212 99 E HA 0.736 5.086 4.350 0.001 0.000 0.268 99 E C -0.190 176.203 176.600 -0.346 0.000 0.902 99 E CA -0.802 55.170 56.400 -0.713 0.000 0.779 99 E CB 1.816 31.171 29.700 -0.575 0.000 1.172 99 E HN 0.622 nan 8.360 nan 0.000 0.409 100 G N 1.265 109.970 108.800 -0.157 0.000 2.347 100 G HA2 -0.017 3.943 3.960 0.001 0.000 0.303 100 G HA3 -0.017 3.943 3.960 0.001 0.000 0.303 100 G C -0.428 174.455 174.900 -0.028 0.000 1.481 100 G CA -0.691 44.388 45.100 -0.035 0.000 0.914 100 G HN 0.383 nan 8.290 nan 0.000 0.638 101 E N -0.321 119.881 120.200 0.003 0.000 2.479 101 E HA 0.104 4.454 4.350 0.001 0.000 0.193 101 E C 0.695 177.297 176.600 0.003 0.000 1.049 101 E CA 0.704 57.102 56.400 -0.003 0.000 0.870 101 E CB 0.310 30.011 29.700 0.002 0.000 0.944 101 E HN 0.619 nan 8.360 nan 0.000 0.492 102 N N -2.297 116.411 118.700 0.014 0.000 3.116 102 N HA 0.132 4.872 4.740 0.001 0.000 0.244 102 N C 0.260 175.796 175.510 0.042 0.000 1.485 102 N CA -0.665 52.398 53.050 0.022 0.000 0.884 102 N CB 0.346 38.845 38.487 0.019 0.000 1.415 102 N HN -0.230 nan 8.380 nan 0.000 0.524 103 L N -0.441 120.817 121.223 0.059 0.000 2.093 103 L HA -0.046 4.294 4.340 0.001 0.000 0.208 103 L C 1.589 178.539 176.870 0.132 0.000 1.085 103 L CA 1.024 55.926 54.840 0.103 0.000 0.755 103 L CB -0.449 41.698 42.059 0.146 0.000 0.904 103 L HN 0.683 nan 8.230 nan 0.000 0.435 104 c N -0.318 118.340 118.600 0.097 0.000 2.429 104 c HA -0.109 4.462 4.570 0.001 0.000 0.277 104 c C 2.716 176.888 174.090 0.137 0.000 1.262 104 c CA 0.363 56.752 56.329 0.099 0.000 1.733 104 c CB -0.647 41.883 42.510 0.033 0.000 2.010 104 c HN 0.490 nan 8.230 nan 0.000 0.483 105 E N 1.152 121.423 120.200 0.118 0.000 2.077 105 E HA -0.172 4.179 4.350 0.001 0.000 0.193 105 E C 2.092 178.838 176.600 0.244 0.000 0.989 105 E CA 1.166 57.673 56.400 0.178 0.000 0.800 105 E CB -0.333 29.438 29.700 0.119 0.000 0.746 105 E HN 0.648 nan 8.360 nan 0.000 0.452 106 K N 0.378 120.871 120.400 0.154 0.000 2.155 106 K HA 0.002 4.322 4.320 0.001 0.000 0.203 106 K C 2.108 178.842 176.600 0.224 0.000 1.052 106 K CA 0.835 57.194 56.287 0.120 0.000 0.948 106 K CB -0.020 32.472 32.500 -0.014 0.000 0.728 106 K HN 0.019 nan 8.250 nan 0.000 0.448 107 A N 0.907 123.900 122.820 0.289 0.000 1.898 107 A HA -0.173 4.148 4.320 0.001 0.000 0.216 107 A C 1.941 179.791 177.584 0.443 0.000 1.181 107 A CA 1.105 53.419 52.037 0.461 0.000 0.620 107 A CB -0.623 18.679 19.000 0.503 0.000 0.819 107 A HN 0.351 nan 8.150 nan 0.000 0.442 108 F N -1.062 118.987 119.950 0.164 0.000 2.171 108 F HA -0.128 4.400 4.527 0.001 0.000 0.300 108 F C 1.931 177.805 175.800 0.123 0.000 1.090 108 F CA 1.377 59.422 58.000 0.074 0.000 1.293 108 F CB -0.534 38.480 39.000 0.022 0.000 1.013 108 F HN 0.505 nan 8.300 nan 0.000 0.486 109 W N 0.803 122.077 121.300 -0.043 0.000 2.358 109 W HA -0.210 4.450 4.660 0.001 0.000 0.303 109 W C 1.995 178.315 176.519 -0.332 0.000 1.208 109 W CA 2.142 59.368 57.345 -0.197 0.000 1.274 109 W CB -0.397 29.011 29.460 -0.088 0.000 1.138 109 W HN 0.039 nan 8.180 nan 0.000 0.515 110 L N -0.694 120.549 121.223 0.033 0.000 2.017 110 L HA -0.295 4.046 4.340 0.001 0.000 0.208 110 L C 2.800 179.058 176.870 -1.019 0.000 1.073 110 L CA 1.542 56.013 54.840 -0.615 0.000 0.745 110 L CB -1.153 40.447 42.059 -0.764 0.000 0.894 110 L HN 0.085 nan 8.230 nan 0.000 0.432 111 H N -0.358 118.436 119.070 -0.459 0.000 2.387 111 H HA -0.202 4.355 4.556 0.001 0.000 0.299 111 H C 2.232 177.453 175.328 -0.180 0.000 1.090 111 H CA 1.646 57.636 56.048 -0.097 0.000 1.332 111 H CB 0.141 29.916 29.762 0.023 0.000 1.386 111 H HN 0.263 nan 8.280 nan 0.000 0.516 112 K N 0.500 120.745 120.400 -0.258 0.000 2.057 112 K HA -0.136 4.185 4.320 0.001 0.000 0.207 112 K C 2.601 178.932 176.600 -0.448 0.000 1.049 112 K CA 1.346 57.415 56.287 -0.364 0.000 0.931 112 K CB -0.307 31.826 32.500 -0.610 0.000 0.714 112 K HN 0.156 nan 8.250 nan 0.000 0.440 113 c N 0.241 118.454 118.600 -0.645 0.000 2.446 113 c HA -0.085 4.485 4.570 0.001 0.000 0.277 113 c C 2.327 176.271 174.090 -0.244 0.000 1.275 113 c CA 0.359 56.323 56.329 -0.609 0.000 1.727 113 c CB -1.214 40.685 42.510 -1.018 0.000 2.010 113 c HN 0.690 nan 8.230 nan 0.000 0.486 114 W N 1.067 122.236 121.300 -0.218 0.000 2.355 114 W HA -0.029 4.632 4.660 0.000 0.000 0.309 114 W C 2.604 179.052 176.519 -0.119 0.000 1.206 114 W CA 1.425 58.717 57.345 -0.089 0.000 1.284 114 W CB -1.355 28.139 29.460 0.057 0.000 1.145 114 W HN 0.428 nan 8.180 nan 0.000 0.502 115 K N 0.571 120.873 120.400 -0.163 0.000 2.097 115 K HA -0.193 4.127 4.320 0.001 0.000 0.205 115 K C 1.976 178.472 176.600 -0.174 0.000 1.050 115 K CA 1.539 57.586 56.287 -0.399 0.000 0.938 115 K CB -0.222 31.733 32.500 -0.907 0.000 0.718 115 K HN 0.129 nan 8.250 nan 0.000 0.442 116 Q N -0.445 119.244 119.800 -0.184 0.000 2.167 116 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 116 Q C 2.020 177.984 176.000 -0.060 0.000 0.970 116 Q CA 1.220 56.943 55.803 -0.133 0.000 0.855 116 Q CB 0.000 28.633 28.738 -0.175 0.000 0.911 116 Q HN 0.404 nan 8.270 nan 0.000 0.438 117 A N 0.727 123.537 122.820 -0.017 0.000 1.929 117 A HA -0.110 4.211 4.320 0.001 0.000 0.216 117 A C 0.829 178.449 177.584 0.060 0.000 1.176 117 A CA 1.253 53.308 52.037 0.030 0.000 0.628 117 A CB 0.316 19.361 19.000 0.076 0.000 0.816 117 A HN 0.229 nan 8.150 nan 0.000 0.444 118 D N -2.276 118.182 120.400 0.098 0.000 2.668 118 D HA 0.192 4.833 4.640 0.001 0.000 0.247 118 D C -2.375 174.018 176.300 0.154 0.000 1.268 118 D CA -1.286 52.790 54.000 0.127 0.000 0.842 118 D CB 1.052 41.963 40.800 0.185 0.000 1.399 118 D HN 0.036 nan 8.370 nan 0.000 0.530 119 P HA -0.114 nan 4.420 nan 0.000 0.223 119 P C 1.375 178.736 177.300 0.103 0.000 1.151 119 P CA 0.509 63.672 63.100 0.105 0.000 0.787 119 P CB 0.640 32.353 31.700 0.022 0.000 0.788 120 K N 0.062 120.456 120.400 -0.010 0.000 2.026 120 K HA -0.186 4.134 4.320 0.001 0.000 0.208 120 K C 1.676 178.162 176.600 -0.189 0.000 1.048 120 K CA 1.549 57.733 56.287 -0.171 0.000 0.929 120 K CB -0.362 31.908 32.500 -0.384 0.000 0.713 120 K HN 0.225 nan 8.250 nan 0.000 0.439 121 H N -2.257 116.884 119.070 0.119 0.000 2.592 121 H HA 0.054 4.610 4.556 0.001 0.000 0.265 121 H C -0.404 175.179 175.328 0.426 0.000 0.955 121 H CA -0.317 55.835 56.048 0.174 0.000 1.175 121 H CB 0.199 29.973 29.762 0.019 0.000 1.433 121 H HN 0.135 nan 8.280 nan 0.000 0.537 122 Y N 1.987 122.493 120.300 0.344 0.000 2.497 122 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 122 Y C -0.420 175.747 175.900 0.446 0.000 1.199 122 Y CA -0.744 57.545 58.100 0.315 0.000 1.425 122 Y CB 0.054 38.651 38.460 0.229 0.000 1.291 122 Y HN 0.054 nan 8.280 nan 0.000 0.562 123 F N 4.484 123.968 119.950 -0.775 0.000 2.686 123 F HA 0.704 5.232 4.527 0.001 0.000 0.311 123 F C -2.616 172.868 175.800 -0.526 0.000 1.128 123 F CA -1.515 56.229 58.000 -0.426 0.000 0.946 123 F CB 1.108 40.028 39.000 -0.134 0.000 1.336 123 F HN 0.449 nan 8.300 nan 0.000 0.457 124 L N 3.125 124.345 121.223 -0.005 0.000 2.464 124 L HA 0.854 5.194 4.340 0.001 0.000 0.266 124 L C -1.238 175.773 176.870 0.235 0.000 0.965 124 L CA -0.615 54.266 54.840 0.069 0.000 0.833 124 L CB 2.060 44.276 42.059 0.262 0.000 1.296 124 L HN 0.982 nan 8.230 nan 0.000 0.405 125 V N 0.000 120.053 119.914 0.232 0.000 2.409 125 V HA 0.000 4.120 4.120 0.001 0.000 0.244 125 V CA 0.000 62.401 62.300 0.169 0.000 1.235 125 V CB 0.000 31.901 31.823 0.131 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556