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 1com_1_C DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPDLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.011 0.000 1.140 2 M CA 0.000 55.306 55.300 0.010 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N 0.135 120.712 120.570 0.012 0.000 2.440 3 I HA 0.464 nan 4.170 nan 0.000 0.294 3 I C -0.965 175.164 176.117 0.021 0.000 0.995 3 I CA -0.335 60.973 61.300 0.015 0.000 1.306 3 I CB 0.788 38.795 38.000 0.013 0.000 1.407 3 I HN -0.105 8.112 8.210 0.012 0.000 0.501 4 R N 4.585 125.100 120.500 0.025 0.000 2.626 4 R HA 0.376 nan 4.340 nan 0.000 0.274 4 R C -1.402 174.923 176.300 0.042 0.000 1.031 4 R CA -1.480 54.641 56.100 0.034 0.000 0.898 4 R CB 4.699 35.016 30.300 0.028 0.000 1.222 4 R HN 0.824 9.108 8.270 0.023 0.000 0.455 5 G N 0.767 109.605 108.800 0.064 0.000 2.420 5 G HA2 0.668 nan 3.960 nan 0.000 0.284 5 G HA3 0.668 nan 3.960 nan 0.000 0.284 5 G C -1.781 173.183 174.900 0.106 0.000 1.177 5 G CA -1.217 43.929 45.100 0.076 0.000 0.841 5 G HN 0.258 8.592 8.290 0.073 0.000 0.527 6 I N 0.171 120.791 120.570 0.084 0.000 2.509 6 I HA 0.296 nan 4.170 nan 0.000 0.293 6 I C -1.387 174.819 176.117 0.148 0.000 1.020 6 I CA -0.741 60.598 61.300 0.065 0.000 1.088 6 I CB 3.215 41.194 38.000 -0.035 0.000 1.267 6 I HN 0.659 8.807 8.210 0.070 0.104 0.430 7 R N 3.940 124.633 120.500 0.323 0.000 2.711 7 R HA 0.842 nan 4.340 nan 0.000 0.284 7 R C -1.154 175.093 176.300 -0.088 0.000 0.968 7 R CA -2.461 53.702 56.100 0.105 0.000 0.924 7 R CB 3.453 33.787 30.300 0.057 0.000 1.162 7 R HN 0.521 9.112 8.270 0.535 0.000 0.465 8 G N -1.525 107.135 108.800 -0.234 0.000 2.692 8 G HA2 0.857 nan 3.960 nan 0.000 0.291 8 G HA3 0.857 nan 3.960 nan 0.000 0.291 8 G C -3.220 171.436 174.900 -0.406 0.000 1.423 8 G CA -0.380 44.477 45.100 -0.405 0.000 0.843 8 G HN -0.188 8.005 8.290 -0.161 0.000 0.486 9 A N -1.689 120.881 122.820 -0.416 0.000 2.594 9 A HA 0.928 nan 4.320 nan 0.000 0.296 9 A C -2.791 174.757 177.584 -0.060 0.000 1.061 9 A CA -0.285 51.655 52.037 -0.162 0.000 0.689 9 A CB 3.134 22.124 19.000 -0.016 0.000 1.280 9 A HN 0.091 7.960 8.150 -0.469 0.000 0.406 10 T N -0.732 113.813 114.554 -0.015 0.000 2.762 10 T HA 0.611 nan 4.350 nan 0.000 0.301 10 T C -2.382 172.323 174.700 0.008 0.000 1.299 10 T CA -1.286 60.813 62.100 -0.001 0.000 1.005 10 T CB 2.794 71.646 68.868 -0.026 0.000 1.377 10 T HN 0.220 8.452 8.240 -0.013 0.000 0.504 11 T N -3.046 111.512 114.554 0.007 0.000 2.883 11 T HA 0.772 nan 4.350 nan 0.000 0.296 11 T C -1.436 173.262 174.700 -0.004 0.000 1.117 11 T CA -2.123 59.980 62.100 0.003 0.000 1.006 11 T CB 2.978 71.852 68.868 0.010 0.000 1.191 11 T HN -0.221 8.022 8.240 0.005 0.000 0.508 12 V N -5.490 114.420 119.914 -0.007 0.000 2.960 12 V HA 0.652 nan 4.120 nan 0.000 0.315 12 V C -0.618 175.473 176.094 -0.006 0.000 1.087 12 V CA -3.270 59.025 62.300 -0.008 0.000 0.982 12 V CB 3.272 35.088 31.823 -0.012 0.000 1.039 12 V HN 0.304 8.489 8.190 -0.008 0.000 0.437 13 E N 0.540 120.737 120.200 -0.004 0.000 2.385 13 E HA -0.063 nan 4.350 nan 0.000 0.194 13 E C -0.610 175.988 176.600 -0.002 0.000 1.013 13 E CA 0.560 56.959 56.400 -0.003 0.000 0.866 13 E CB 0.748 30.447 29.700 -0.002 0.000 0.832 13 E HN 0.182 8.856 8.360 -0.005 -0.317 0.500 14 R N -2.159 118.339 120.500 -0.004 0.000 2.651 14 R HA 0.186 nan 4.340 nan 0.000 0.278 14 R C -2.086 174.212 176.300 -0.004 0.000 1.010 14 R CA -1.043 55.056 56.100 -0.002 0.000 0.896 14 R CB 3.008 33.307 30.300 -0.002 0.000 1.211 14 R HN -0.989 7.336 8.270 -0.006 -0.059 0.456 15 D N 1.754 122.154 120.400 0.000 0.000 2.352 15 D HA -0.028 nan 4.640 nan 0.000 0.245 15 D C -0.971 175.330 176.300 0.001 0.000 1.224 15 D CA 0.570 54.569 54.000 -0.001 0.000 0.879 15 D CB -0.094 40.716 40.800 0.017 0.000 1.057 15 D HN 0.028 8.401 8.370 0.005 0.000 0.491 16 T N 4.718 119.269 114.554 -0.005 0.000 2.840 16 T HA 0.091 nan 4.350 nan 0.000 0.317 16 T C -0.409 174.286 174.700 -0.008 0.000 1.401 16 T CA -0.961 61.136 62.100 -0.005 0.000 1.028 16 T CB 1.602 70.468 68.868 -0.004 0.000 1.317 16 T HN -0.453 7.781 8.240 -0.010 0.000 0.495 17 E N 3.831 124.027 120.200 -0.007 0.000 2.028 17 E HA -0.297 nan 4.350 nan 0.000 0.191 17 E C 0.900 177.497 176.600 -0.004 0.000 0.988 17 E CA 4.156 60.553 56.400 -0.005 0.000 0.799 17 E CB 0.119 29.818 29.700 -0.001 0.000 0.755 17 E HN 0.502 8.858 8.360 -0.006 0.000 0.447 18 E N -1.096 119.102 120.200 -0.004 0.000 2.065 18 E HA -0.382 nan 4.350 nan 0.000 0.201 18 E C 2.234 178.829 176.600 -0.007 0.000 1.016 18 E CA 3.593 59.990 56.400 -0.005 0.000 0.818 18 E CB -0.292 29.405 29.700 -0.004 0.000 0.749 18 E HN 0.390 8.748 8.360 -0.004 0.000 0.453 19 E N -1.844 118.352 120.200 -0.008 0.000 2.047 19 E HA -0.243 nan 4.350 nan 0.000 0.191 19 E C 2.216 178.809 176.600 -0.013 0.000 0.987 19 E CA 2.648 59.042 56.400 -0.010 0.000 0.799 19 E CB -0.294 29.401 29.700 -0.009 0.000 0.752 19 E HN 0.012 8.368 8.360 -0.007 0.000 0.449 20 I N 0.079 120.642 120.570 -0.012 0.000 2.208 20 I HA -0.483 nan 4.170 nan 0.000 0.245 20 I C 2.155 178.265 176.117 -0.012 0.000 1.097 20 I CA 4.145 65.437 61.300 -0.013 0.000 1.363 20 I CB -0.027 37.965 38.000 -0.014 0.000 1.051 20 I HN -0.724 7.479 8.210 -0.011 0.000 0.413 21 L N -2.367 118.850 121.223 -0.009 0.000 2.156 21 L HA -0.376 nan 4.340 nan 0.000 0.208 21 L C 2.063 178.920 176.870 -0.021 0.000 1.095 21 L CA 2.910 57.743 54.840 -0.011 0.000 0.770 21 L CB -0.727 41.330 42.059 -0.003 0.000 0.914 21 L HN -0.035 8.191 8.230 -0.007 0.000 0.439 22 Q N 0.371 120.159 119.800 -0.020 0.000 2.016 22 Q HA -0.344 nan 4.340 nan 0.000 0.200 22 Q C 2.319 178.301 176.000 -0.030 0.000 0.978 22 Q CA 3.645 59.434 55.803 -0.024 0.000 0.833 22 Q CB -0.054 28.674 28.738 -0.018 0.000 0.895 22 Q HN -0.316 7.871 8.270 -0.015 0.074 0.427 23 K N -1.612 118.772 120.400 -0.027 0.000 2.103 23 K HA -0.175 nan 4.320 nan 0.000 0.204 23 K C 2.783 179.359 176.600 -0.040 0.000 1.052 23 K CA 2.178 58.447 56.287 -0.030 0.000 0.945 23 K CB -0.475 32.012 32.500 -0.022 0.000 0.722 23 K HN 0.250 8.487 8.250 -0.022 0.000 0.443 24 T N 3.198 117.728 114.554 -0.040 0.000 2.777 24 T HA -0.239 nan 4.350 nan 0.000 0.266 24 T C 1.449 176.102 174.700 -0.078 0.000 1.040 24 T CA 4.902 66.971 62.100 -0.053 0.000 1.141 24 T CB -0.524 68.321 68.868 -0.039 0.000 0.868 24 T HN 0.208 8.429 8.240 -0.031 0.000 0.444 25 K N 1.423 121.778 120.400 -0.076 0.000 2.020 25 K HA -0.522 nan 4.320 nan 0.000 0.212 25 K C 1.768 178.304 176.600 -0.106 0.000 1.050 25 K CA 3.704 59.931 56.287 -0.101 0.000 0.929 25 K CB -0.293 32.161 32.500 -0.076 0.000 0.714 25 K HN -0.305 7.910 8.250 -0.058 0.000 0.443 26 Q N -1.728 118.026 119.800 -0.076 0.000 2.096 26 Q HA -0.389 nan 4.340 nan 0.000 0.208 26 Q C 2.746 178.698 176.000 -0.081 0.000 0.993 26 Q CA 2.997 58.759 55.803 -0.068 0.000 0.862 26 Q CB -0.127 28.582 28.738 -0.048 0.000 0.915 26 Q HN -0.478 7.754 8.270 -0.062 0.000 0.416 27 L N -0.547 120.624 121.223 -0.086 0.000 2.027 27 L HA -0.279 nan 4.340 nan 0.000 0.206 27 L C 1.505 178.299 176.870 -0.126 0.000 1.074 27 L CA 3.052 57.835 54.840 -0.096 0.000 0.745 27 L CB -0.184 41.819 42.059 -0.093 0.000 0.898 27 L HN -0.627 7.467 8.230 -0.080 0.088 0.433 28 L N -2.213 118.912 121.223 -0.163 0.000 2.046 28 L HA -0.537 nan 4.340 nan 0.000 0.208 28 L C 2.208 178.926 176.870 -0.253 0.000 1.077 28 L CA 3.555 58.249 54.840 -0.242 0.000 0.747 28 L CB -0.598 41.260 42.059 -0.336 0.000 0.896 28 L HN -0.182 7.958 8.230 -0.151 0.000 0.432 29 E N -1.384 118.692 120.200 -0.206 0.000 2.153 29 E HA -0.397 nan 4.350 nan 0.000 0.194 29 E C 2.616 179.158 176.600 -0.098 0.000 0.988 29 E CA 3.209 59.515 56.400 -0.156 0.000 0.811 29 E CB -0.441 29.190 29.700 -0.116 0.000 0.746 29 E HN -0.072 8.175 8.360 -0.188 0.000 0.466 30 K N 0.014 120.362 120.400 -0.087 0.000 2.062 30 K HA -0.153 nan 4.320 nan 0.000 0.205 30 K C 2.065 178.627 176.600 -0.064 0.000 1.051 30 K CA 2.039 58.289 56.287 -0.061 0.000 0.941 30 K CB -0.534 31.933 32.500 -0.054 0.000 0.719 30 K HN -0.741 7.355 8.250 -0.098 0.095 0.440 31 I N 0.006 120.526 120.570 -0.082 0.000 2.163 31 I HA -0.540 nan 4.170 nan 0.000 0.243 31 I C 2.135 178.226 176.117 -0.043 0.000 1.085 31 I CA 4.339 65.595 61.300 -0.073 0.000 1.347 31 I CB -0.131 37.818 38.000 -0.086 0.000 1.044 31 I HN -0.537 7.614 8.210 -0.099 0.000 0.408 32 I N -1.530 119.014 120.570 -0.043 0.000 2.208 32 I HA -0.607 nan 4.170 nan 0.000 0.245 32 I C 2.133 178.291 176.117 0.067 0.000 1.097 32 I CA 4.426 65.749 61.300 0.040 0.000 1.363 32 I CB -0.345 37.655 38.000 0.001 0.000 1.051 32 I HN -0.026 8.123 8.210 -0.102 0.000 0.413 33 E N 0.262 120.476 120.200 0.025 0.000 2.007 33 E HA -0.350 nan 4.350 nan 0.000 0.194 33 E C 2.910 179.496 176.600 -0.025 0.000 0.999 33 E CA 3.331 59.756 56.400 0.043 0.000 0.811 33 E CB -0.211 29.495 29.700 0.009 0.000 0.762 33 E HN -0.632 7.720 8.360 -0.013 0.000 0.450 34 E N -1.891 118.266 120.200 -0.072 0.000 2.130 34 E HA -0.271 nan 4.350 nan 0.000 0.196 34 E C 1.997 178.477 176.600 -0.200 0.000 0.998 34 E CA 2.554 58.874 56.400 -0.134 0.000 0.806 34 E CB -0.320 29.329 29.700 -0.085 0.000 0.738 34 E HN -0.034 8.296 8.360 -0.049 0.000 0.459 35 N N -4.204 114.425 118.700 -0.119 0.000 2.236 35 N HA 0.132 nan 4.740 nan 0.000 0.196 35 N C -1.120 174.404 175.510 0.023 0.000 1.114 35 N CA -0.197 52.803 53.050 -0.083 0.000 0.859 35 N CB 1.591 40.055 38.487 -0.039 0.000 0.982 35 N HN -0.499 7.823 8.380 -0.067 0.018 0.493 36 H N -4.223 114.863 119.070 0.027 0.000 2.770 36 H HA -0.338 nan 4.556 nan 0.000 0.309 36 H C -0.981 174.384 175.328 0.062 0.000 1.206 36 H CA 0.172 56.244 56.048 0.039 0.000 1.147 36 H CB -2.137 27.639 29.762 0.024 0.000 1.422 36 H HN -0.360 7.757 8.280 0.023 0.177 0.420 37 T N 0.475 115.149 114.554 0.200 0.000 2.851 37 T HA -0.006 nan 4.350 nan 0.000 0.298 37 T C -0.357 174.476 174.700 0.221 0.000 0.977 37 T CA 0.704 62.926 62.100 0.204 0.000 1.126 37 T CB 0.311 69.342 68.868 0.272 0.000 0.916 37 T HN -0.336 7.899 8.240 0.180 0.113 0.529 38 K N 5.246 125.704 120.400 0.096 0.000 2.156 38 K HA 0.487 nan 4.320 nan 0.000 0.271 38 K C 0.418 176.891 176.600 -0.212 0.000 0.995 38 K CA -3.256 53.032 56.287 0.002 0.000 0.890 38 K CB 0.057 32.538 32.500 -0.032 0.000 1.073 38 K HN 0.171 8.460 8.250 0.065 0.000 0.454 39 P HA -0.306 nan 4.420 nan 0.000 0.217 39 P C 0.997 177.985 177.300 -0.519 0.000 1.158 39 P CA 2.678 65.129 63.100 -1.082 0.000 0.887 39 P CB -0.087 30.918 31.700 -1.159 0.000 0.792 40 E N -3.739 116.283 120.200 -0.296 0.000 2.533 40 E HA -0.167 nan 4.350 nan 0.000 0.201 40 E C 0.452 176.974 176.600 -0.130 0.000 1.097 40 E CA 1.700 57.993 56.400 -0.178 0.000 0.887 40 E CB -1.678 27.947 29.700 -0.124 0.000 0.855 40 E HN 0.522 8.722 8.360 -0.268 0.000 0.540 41 D N -0.877 119.445 120.400 -0.130 0.000 2.433 41 D HA 0.197 nan 4.640 nan 0.000 0.211 41 D C -1.244 175.024 176.300 -0.053 0.000 1.114 41 D CA 0.369 54.329 54.000 -0.067 0.000 0.837 41 D CB 1.546 42.326 40.800 -0.033 0.000 0.984 41 D HN -0.182 7.989 8.370 -0.185 0.088 0.505 42 V N 1.745 121.602 119.914 -0.095 0.000 2.389 42 V HA 0.053 nan 4.120 nan 0.000 0.264 42 V C 0.903 176.979 176.094 -0.031 0.000 1.049 42 V CA 0.968 63.242 62.300 -0.042 0.000 0.932 42 V CB -0.420 31.365 31.823 -0.063 0.000 1.011 42 V HN -0.359 7.666 8.190 -0.170 0.063 0.475 43 V N 8.756 128.668 119.914 -0.003 0.000 2.343 43 V HA -0.213 nan 4.120 nan 0.000 0.247 43 V C -0.098 176.001 176.094 0.008 0.000 1.051 43 V CA 2.639 64.938 62.300 -0.001 0.000 1.036 43 V CB 0.261 32.088 31.823 0.007 0.000 0.654 43 V HN 0.822 9.017 8.190 0.008 0.000 0.451 44 Q N -8.562 111.254 119.800 0.028 0.000 2.943 44 Q HA 0.286 nan 4.340 nan 0.000 0.305 44 Q C -2.671 173.367 176.000 0.064 0.000 0.873 44 Q CA -0.616 55.211 55.803 0.040 0.000 0.773 44 Q CB 2.746 31.501 28.738 0.027 0.000 1.501 44 Q HN -0.824 7.447 8.270 0.037 0.021 0.442 45 M N 0.107 119.746 119.600 0.066 0.000 2.322 45 M HA 0.648 nan 4.480 nan 0.000 0.286 45 M C -2.623 173.703 176.300 0.044 0.000 1.111 45 M CA -0.103 55.240 55.300 0.072 0.000 0.941 45 M CB 4.090 36.758 32.600 0.113 0.000 1.671 45 M HN 0.091 8.413 8.290 0.053 0.000 0.470 46 L N 3.157 124.400 121.223 0.034 0.000 2.346 46 L HA 0.816 nan 4.340 nan 0.000 0.276 46 L C -1.706 175.176 176.870 0.020 0.000 1.006 46 L CA -1.200 53.654 54.840 0.023 0.000 0.817 46 L CB 2.772 44.844 42.059 0.022 0.000 1.272 46 L HN 0.650 8.902 8.230 0.036 0.000 0.421 47 L N 1.909 123.144 121.223 0.020 0.000 2.341 47 L HA 0.678 nan 4.340 nan 0.000 0.278 47 L C -1.589 175.298 176.870 0.028 0.000 1.005 47 L CA -1.159 53.692 54.840 0.020 0.000 0.818 47 L CB 2.219 44.292 42.059 0.024 0.000 1.259 47 L HN 0.617 8.859 8.230 0.021 0.000 0.418 48 S N 1.479 117.191 115.700 0.020 0.000 2.607 48 S HA 0.895 nan 4.470 nan 0.000 0.303 48 S C -1.708 172.899 174.600 0.011 0.000 1.086 48 S CA -2.048 56.165 58.200 0.022 0.000 0.995 48 S CB 2.814 66.025 63.200 0.018 0.000 1.084 48 S HN 0.864 9.180 8.310 0.011 0.000 0.507 49 A N -0.707 122.115 122.820 0.003 0.000 2.435 49 A HA 0.770 nan 4.320 nan 0.000 0.304 49 A C -1.192 176.371 177.584 -0.035 0.000 1.064 49 A CA -1.523 50.500 52.037 -0.023 0.000 0.727 49 A CB 3.209 22.183 19.000 -0.044 0.000 1.284 49 A HN 0.085 8.242 8.150 0.010 0.000 0.415 50 T N -1.380 113.150 114.554 -0.040 0.000 2.856 50 T HA 0.208 nan 4.350 nan 0.000 0.306 50 T C -0.680 173.975 174.700 -0.076 0.000 1.062 50 T CA -1.791 60.286 62.100 -0.039 0.000 1.083 50 T CB -1.228 67.624 68.868 -0.026 0.000 0.984 50 T HN 0.131 8.350 8.240 -0.034 0.000 0.542 51 P HA 0.075 nan 4.420 nan 0.000 0.244 51 P C -1.256 175.972 177.300 -0.119 0.000 1.211 51 P CA 0.955 64.011 63.100 -0.073 0.000 0.760 51 P CB -0.542 31.162 31.700 0.006 0.000 0.961 52 D N -3.367 116.956 120.400 -0.128 0.000 2.342 52 D HA -0.083 nan 4.640 nan 0.000 0.221 52 D C -0.745 175.420 176.300 -0.225 0.000 1.101 52 D CA -0.628 53.327 54.000 -0.076 0.000 0.837 52 D CB -0.575 40.219 40.800 -0.009 0.000 0.938 52 D HN -0.100 8.104 8.370 -0.107 0.102 0.508 53 L N -0.151 120.786 121.223 -0.477 0.000 2.343 53 L HA 0.226 nan 4.340 nan 0.000 0.278 53 L C -0.650 175.875 176.870 -0.574 0.000 0.996 53 L CA -0.619 54.004 54.840 -0.362 0.000 0.831 53 L CB 1.759 43.704 42.059 -0.190 0.000 1.232 53 L HN -0.661 7.206 8.230 -0.504 0.061 0.413 54 H N 4.492 123.517 119.070 -0.074 0.000 3.398 54 H HA 0.138 nan 4.556 nan 0.000 0.260 54 H C 0.487 175.736 175.328 -0.131 0.000 1.189 54 H CA 0.254 56.235 56.048 -0.112 0.000 1.145 54 H CB 1.563 31.273 29.762 -0.087 0.000 1.599 54 H HN 0.270 9.009 8.280 -0.045 -0.486 0.615 55 A N 0.767 123.578 122.820 -0.014 0.000 1.970 55 A HA -0.099 nan 4.320 nan 0.000 0.216 55 A C -1.142 176.398 177.584 -0.072 0.000 1.170 55 A CA 1.591 53.608 52.037 -0.033 0.000 0.645 55 A CB 0.952 19.942 19.000 -0.016 0.000 0.816 55 A HN -0.303 8.096 8.150 -0.023 -0.263 0.447 56 V N -3.834 116.022 119.914 -0.096 0.000 3.048 56 V HA 0.259 nan 4.120 nan 0.000 0.303 56 V C -2.042 174.007 176.094 -0.074 0.000 1.214 56 V CA -1.745 60.512 62.300 -0.071 0.000 0.984 56 V CB 2.722 34.545 31.823 0.001 0.000 1.054 56 V HN -0.508 7.622 8.190 -0.100 0.000 0.430 57 F N 5.857 125.808 119.950 0.000 0.000 2.506 57 F HA 0.330 nan 4.527 nan 0.000 0.371 57 F C -0.845 174.948 175.800 -0.011 0.000 1.078 57 F CA -1.593 56.404 58.000 -0.005 0.000 1.195 57 F CB 0.173 39.173 39.000 0.001 0.000 1.099 57 F HN 0.184 8.590 8.300 0.176 0.000 0.548 58 P HA -0.325 nan 4.420 nan 0.000 0.217 58 P C 0.288 177.625 177.300 0.062 0.000 1.148 58 P CA 2.356 65.501 63.100 0.076 0.000 0.828 58 P CB -0.173 31.555 31.700 0.047 0.000 0.783 59 A N -3.070 119.800 122.820 0.082 0.000 2.084 59 A HA -0.280 nan 4.320 nan 0.000 0.221 59 A C 1.906 179.508 177.584 0.029 0.000 1.161 59 A CA 2.690 54.748 52.037 0.035 0.000 0.653 59 A CB -0.902 18.094 19.000 -0.007 0.000 0.802 59 A HN -0.211 7.992 8.150 0.128 0.024 0.457 60 K N -1.517 118.918 120.400 0.059 0.000 2.439 60 K HA -0.195 nan 4.320 nan 0.000 0.197 60 K C 1.259 177.870 176.600 0.018 0.000 1.041 60 K CA 1.867 58.181 56.287 0.044 0.000 0.970 60 K CB -0.120 32.428 32.500 0.080 0.000 0.773 60 K HN -0.159 7.989 8.250 0.103 0.164 0.479 61 A N -1.420 121.404 122.820 0.006 0.000 2.016 61 A HA -0.009 nan 4.320 nan 0.000 0.217 61 A C 1.990 179.551 177.584 -0.038 0.000 1.162 61 A CA 2.405 54.429 52.037 -0.022 0.000 0.662 61 A CB -0.025 18.953 19.000 -0.037 0.000 0.812 61 A HN -0.108 7.896 8.150 0.014 0.155 0.450 62 V N -0.572 119.329 119.914 -0.021 0.000 2.392 62 V HA -0.394 nan 4.120 nan 0.000 0.249 62 V C 2.376 178.495 176.094 0.041 0.000 1.059 62 V CA 4.014 66.312 62.300 -0.003 0.000 1.051 62 V CB -0.976 30.885 31.823 0.062 0.000 0.658 62 V HN -0.263 7.774 8.190 -0.005 0.150 0.455 63 R N -3.371 117.144 120.500 0.024 0.000 2.235 63 R HA -0.168 nan 4.340 nan 0.000 0.213 63 R C 1.587 177.893 176.300 0.011 0.000 1.059 63 R CA 1.254 57.364 56.100 0.017 0.000 0.997 63 R CB -1.206 29.090 30.300 -0.007 0.000 0.884 63 R HN -0.025 8.230 8.270 0.012 0.023 0.462 64 E N -2.779 117.418 120.200 -0.006 0.000 2.481 64 E HA -0.068 nan 4.350 nan 0.000 0.195 64 E C 0.193 176.783 176.600 -0.016 0.000 1.047 64 E CA 0.304 56.696 56.400 -0.013 0.000 0.867 64 E CB 0.342 30.026 29.700 -0.026 0.000 0.858 64 E HN -0.348 7.831 8.360 -0.016 0.170 0.513 65 L N 1.698 122.910 121.223 -0.019 0.000 2.259 65 L HA 0.132 nan 4.340 nan 0.000 0.288 65 L C -0.695 176.278 176.870 0.171 0.000 1.051 65 L CA -1.091 53.729 54.840 -0.033 0.000 0.824 65 L CB 0.452 42.315 42.059 -0.326 0.000 1.206 65 L HN -0.597 7.443 8.230 -0.004 0.187 0.429 66 S N 5.247 121.033 115.700 0.143 0.000 2.629 66 S HA -0.295 nan 4.470 nan 0.000 0.302 66 S C 0.736 175.477 174.600 0.236 0.000 1.244 66 S CA 2.336 60.626 58.200 0.150 0.000 1.098 66 S CB -0.598 62.659 63.200 0.095 0.000 0.858 66 S HN 0.782 9.142 8.310 0.083 0.000 0.502 67 G N 2.485 111.374 108.800 0.149 0.000 2.213 67 G HA2 -0.260 nan 3.960 nan 0.000 0.226 67 G HA3 -0.260 nan 3.960 nan 0.000 0.226 67 G C 0.451 175.320 174.900 -0.051 0.000 0.992 67 G CA 0.029 45.168 45.100 0.065 0.000 0.632 67 G HN 0.127 8.645 8.290 0.096 -0.170 0.511 68 W N 1.019 122.302 121.300 -0.028 0.000 3.290 68 W HA 0.072 nan 4.660 nan 0.000 0.287 68 W C 0.445 176.911 176.519 -0.088 0.000 1.288 68 W CA 0.647 57.975 57.345 -0.029 0.000 1.725 68 W CB -0.160 29.285 29.460 -0.025 0.000 1.103 68 W HN 0.117 8.469 8.180 0.417 0.079 0.670 69 Q N -0.443 119.306 119.800 -0.085 0.000 2.541 69 Q HA -0.292 nan 4.340 nan 0.000 0.215 69 Q C -0.199 175.501 176.000 -0.500 0.000 0.977 69 Q CA 1.941 57.576 55.803 -0.281 0.000 0.934 69 Q CB -1.833 26.673 28.738 -0.387 0.000 0.988 69 Q HN 0.304 8.466 8.270 -0.076 0.062 0.521 70 Y N -2.788 117.500 120.300 -0.020 0.000 2.481 70 Y HA 0.014 nan 4.550 nan 0.000 0.247 70 Y C -0.204 175.665 175.900 -0.052 0.000 1.151 70 Y CA -0.653 57.420 58.100 -0.044 0.000 1.238 70 Y CB 0.628 39.044 38.460 -0.072 0.000 1.179 70 Y HN -0.653 7.467 8.280 -0.124 0.085 0.524 71 V N 3.523 123.469 119.914 0.053 0.000 2.521 71 V HA 0.060 nan 4.120 nan 0.000 0.286 71 V C -1.856 174.276 176.094 0.064 0.000 1.034 71 V CA -1.695 60.630 62.300 0.040 0.000 1.045 71 V CB -0.683 31.194 31.823 0.091 0.000 0.974 71 V HN -0.438 7.666 8.190 0.031 0.105 0.480 72 P HA 0.095 nan 4.420 nan 0.000 0.271 72 P C -1.839 175.483 177.300 0.037 0.000 1.226 72 P CA -0.021 63.099 63.100 0.034 0.000 0.765 72 P CB 0.165 31.879 31.700 0.023 0.000 0.835 73 V N -3.291 116.633 119.914 0.018 0.000 2.823 73 V HA 0.768 nan 4.120 nan 0.000 0.312 73 V C -1.106 174.970 176.094 -0.030 0.000 1.072 73 V CA -2.696 59.609 62.300 0.009 0.000 0.937 73 V CB 3.027 34.856 31.823 0.010 0.000 1.013 73 V HN -0.027 8.165 8.190 0.004 0.000 0.430 74 T N 3.946 118.482 114.554 -0.029 0.000 2.885 74 T HA 0.380 nan 4.350 nan 0.000 0.322 74 T C -2.001 172.684 174.700 -0.026 0.000 1.387 74 T CA -0.208 61.856 62.100 -0.059 0.000 1.041 74 T CB 3.321 72.162 68.868 -0.045 0.000 1.287 74 T HN 0.079 8.315 8.240 -0.007 0.000 0.491 75 C N 4.833 124.117 119.300 -0.028 0.000 2.399 75 C HA 0.869 nan 4.460 nan 0.000 0.348 75 C C -0.947 174.083 174.990 0.067 0.000 1.183 75 C CA -1.590 57.459 59.018 0.052 0.000 2.023 75 C CB 1.549 29.388 27.740 0.164 0.000 2.361 75 C HN 0.334 8.514 8.230 -0.083 0.000 0.521 76 M N -0.710 118.932 119.600 0.069 0.000 2.755 76 M HA 0.454 nan 4.480 nan 0.000 0.273 76 M C -2.703 173.627 176.300 0.051 0.000 1.278 76 M CA -1.059 54.277 55.300 0.059 0.000 0.819 76 M CB 2.531 35.153 32.600 0.038 0.000 1.694 76 M HN 0.685 9.015 8.290 0.066 0.000 0.460 77 Q N -0.873 118.952 119.800 0.040 0.000 2.257 77 Q HA 0.185 nan 4.340 nan 0.000 0.255 77 Q C -0.931 175.080 176.000 0.017 0.000 0.920 77 Q CA -0.661 55.156 55.803 0.024 0.000 0.927 77 Q CB 1.758 30.511 28.738 0.025 0.000 1.229 77 Q HN 0.073 8.368 8.270 0.042 0.000 0.433 78 E N 5.994 126.199 120.200 0.008 0.000 2.354 78 E HA -0.024 nan 4.350 nan 0.000 0.269 78 E C -0.728 175.877 176.600 0.008 0.000 1.036 78 E CA -0.781 55.624 56.400 0.009 0.000 0.876 78 E CB 1.323 31.026 29.700 0.005 0.000 1.009 78 E HN 0.364 8.624 8.360 0.000 0.099 0.416 79 M N 2.773 122.379 119.600 0.011 0.000 2.245 79 M HA 0.002 nan 4.480 nan 0.000 0.344 79 M C -0.345 175.960 176.300 0.008 0.000 1.170 79 M CA -0.126 55.181 55.300 0.010 0.000 1.135 79 M CB 0.853 33.460 32.600 0.011 0.000 1.574 79 M HN -0.099 8.199 8.290 0.012 0.000 0.452 80 D N 3.302 123.707 120.400 0.009 0.000 2.455 80 D HA 0.021 nan 4.640 nan 0.000 0.234 80 D C -0.880 175.424 176.300 0.007 0.000 1.224 80 D CA -0.112 53.893 54.000 0.008 0.000 0.999 80 D CB -0.932 39.875 40.800 0.011 0.000 1.072 80 D HN 0.111 8.487 8.370 0.011 0.000 0.514 81 V N 4.407 124.325 119.914 0.006 0.000 2.472 81 V HA 0.151 nan 4.120 nan 0.000 0.290 81 V C 0.412 176.509 176.094 0.004 0.000 1.037 81 V CA -0.701 61.602 62.300 0.005 0.000 0.908 81 V CB 2.879 34.704 31.823 0.005 0.000 0.985 81 V HN -0.458 7.736 8.190 0.006 0.000 0.454 82 T N 8.524 123.080 114.554 0.003 0.000 2.792 82 T HA -0.111 nan 4.350 nan 0.000 0.286 82 T C 0.829 175.530 174.700 0.001 0.000 0.970 82 T CA 2.291 64.392 62.100 0.002 0.000 1.187 82 T CB -0.603 68.266 68.868 0.002 0.000 0.915 82 T HN 0.551 8.793 8.240 0.003 0.000 0.529 83 G N 5.765 114.565 108.800 0.001 0.000 2.176 83 G HA2 -0.276 nan 3.960 nan 0.000 0.253 83 G HA3 -0.276 nan 3.960 nan 0.000 0.253 83 G C 0.013 174.913 174.900 -0.000 0.000 0.979 83 G CA -0.482 44.618 45.100 -0.000 0.000 0.641 83 G HN 0.173 8.464 8.290 0.002 0.000 0.530 84 G N 0.153 108.954 108.800 0.001 0.000 2.606 84 G HA2 -0.093 nan 3.960 nan 0.000 0.252 84 G HA3 -0.093 nan 3.960 nan 0.000 0.252 84 G C -1.107 173.795 174.900 0.004 0.000 1.206 84 G CA -0.653 44.449 45.100 0.003 0.000 0.861 84 G HN -0.312 7.830 8.290 0.002 0.150 0.561 85 L N -0.598 120.629 121.223 0.007 0.000 2.455 85 L HA -0.048 nan 4.340 nan 0.000 0.272 85 L C -0.725 176.149 176.870 0.006 0.000 1.174 85 L CA 0.465 55.310 54.840 0.008 0.000 0.869 85 L CB 0.951 43.020 42.059 0.016 0.000 1.130 85 L HN -0.011 8.224 8.230 0.009 0.000 0.474 86 K N 3.392 123.793 120.400 0.003 0.000 2.098 86 K HA 0.025 nan 4.320 nan 0.000 0.257 86 K C -0.282 176.316 176.600 -0.004 0.000 0.999 86 K CA -1.305 54.981 56.287 -0.001 0.000 0.924 86 K CB 0.395 32.895 32.500 0.000 0.000 1.028 86 K HN 0.010 8.262 8.250 0.004 0.000 0.466 87 K N -3.109 117.283 120.400 -0.014 0.000 3.777 87 K HA -0.492 nan 4.320 nan 0.000 0.276 87 K C -1.121 175.471 176.600 -0.014 0.000 0.877 87 K CA 0.614 56.888 56.287 -0.021 0.000 0.724 87 K CB -2.491 29.999 32.500 -0.016 0.000 1.589 87 K HN 0.095 8.726 8.250 -0.017 -0.391 0.444 88 C N -1.796 117.497 119.300 -0.012 0.000 2.369 88 C HA 0.683 nan 4.460 nan 0.000 0.322 88 C C -1.460 173.526 174.990 -0.008 0.000 1.258 88 C CA -1.960 57.057 59.018 -0.002 0.000 1.487 88 C CB 1.752 29.500 27.740 0.012 0.000 2.165 88 C HN -0.468 7.752 8.230 -0.017 0.000 0.483 89 I N 8.566 129.131 120.570 -0.009 0.000 2.362 89 I HA 0.513 nan 4.170 nan 0.000 0.289 89 I C -1.848 174.259 176.117 -0.016 0.000 0.994 89 I CA -0.606 60.687 61.300 -0.013 0.000 1.158 89 I CB 1.858 39.848 38.000 -0.017 0.000 1.315 89 I HN 0.486 8.692 8.210 -0.006 0.000 0.451 90 R N 5.637 126.130 120.500 -0.013 0.000 2.778 90 R HA 0.856 nan 4.340 nan 0.000 0.277 90 R C -2.303 173.982 176.300 -0.025 0.000 0.977 90 R CA -1.703 54.382 56.100 -0.024 0.000 0.950 90 R CB 3.647 33.947 30.300 0.001 0.000 1.165 90 R HN 0.225 8.491 8.270 -0.005 0.000 0.474 91 V N 1.340 121.228 119.914 -0.044 0.000 2.735 91 V HA 0.802 nan 4.120 nan 0.000 0.310 91 V C -2.534 173.553 176.094 -0.012 0.000 1.061 91 V CA -2.506 59.778 62.300 -0.028 0.000 0.913 91 V CB 3.907 35.702 31.823 -0.046 0.000 1.005 91 V HN 0.330 8.477 8.190 -0.072 0.000 0.428 92 M N 9.042 128.649 119.600 0.011 0.000 2.053 92 M HA 0.591 nan 4.480 nan 0.000 0.297 92 M C -2.407 173.918 176.300 0.041 0.000 0.921 92 M CA -1.061 54.256 55.300 0.030 0.000 0.918 92 M CB 2.826 35.445 32.600 0.031 0.000 1.499 92 M HN 0.471 8.770 8.290 0.014 0.000 0.422 93 M N 8.201 127.832 119.600 0.050 0.000 2.088 93 M HA 0.528 nan 4.480 nan 0.000 0.346 93 M C -1.903 174.437 176.300 0.067 0.000 1.111 93 M CA -1.186 54.157 55.300 0.072 0.000 1.017 93 M CB 2.863 35.515 32.600 0.086 0.000 1.568 93 M HN 0.855 9.174 8.290 0.048 0.000 0.445 94 T N 9.091 123.681 114.554 0.060 0.000 2.743 94 T HA 0.515 nan 4.350 nan 0.000 0.293 94 T C -1.357 173.368 174.700 0.043 0.000 0.945 94 T CA -0.008 62.120 62.100 0.047 0.000 1.030 94 T CB -0.675 68.215 68.868 0.037 0.000 0.912 94 T HN 0.319 8.597 8.240 0.063 0.000 0.483 95 V N 0.361 120.297 119.914 0.037 0.000 3.001 95 V HA 0.856 nan 4.120 nan 0.000 0.314 95 V C -2.174 173.931 176.094 0.018 0.000 1.099 95 V CA -3.198 59.119 62.300 0.030 0.000 0.989 95 V CB 3.479 35.327 31.823 0.042 0.000 1.040 95 V HN 1.087 9.189 8.190 0.035 0.109 0.434 96 Q N 2.325 122.131 119.800 0.009 0.000 2.314 96 Q HA 0.451 nan 4.340 nan 0.000 0.257 96 Q C -1.130 174.876 176.000 0.010 0.000 0.975 96 Q CA -0.160 55.647 55.803 0.006 0.000 0.933 96 Q CB 1.174 29.910 28.738 -0.003 0.000 1.195 96 Q HN 0.226 8.499 8.270 0.004 0.000 0.426 97 T N 6.823 121.384 114.554 0.011 0.000 2.816 97 T HA 0.413 nan 4.350 nan 0.000 0.299 97 T C -1.768 172.939 174.700 0.012 0.000 1.230 97 T CA -0.964 61.144 62.100 0.014 0.000 1.007 97 T CB 2.675 71.550 68.868 0.013 0.000 1.289 97 T HN 0.337 8.583 8.240 0.011 0.000 0.508 98 D N 0.493 120.902 120.400 0.014 0.000 2.380 98 D HA 0.081 nan 4.640 nan 0.000 0.212 98 D C 0.486 176.793 176.300 0.012 0.000 1.021 98 D CA 0.543 54.550 54.000 0.012 0.000 0.884 98 D CB 0.602 41.410 40.800 0.013 0.000 1.001 98 D HN 0.057 8.438 8.370 0.017 0.000 0.506 99 V N 3.863 123.783 119.914 0.011 0.000 2.584 99 V HA -0.068 nan 4.120 nan 0.000 0.303 99 V C -1.386 174.711 176.094 0.006 0.000 1.035 99 V CA -1.097 61.207 62.300 0.006 0.000 1.172 99 V CB -0.599 31.222 31.823 -0.003 0.000 0.896 99 V HN -0.581 7.616 8.190 0.013 0.000 0.486 100 P HA 0.072 nan 4.420 nan 0.000 0.269 100 P C 0.537 177.848 177.300 0.019 0.000 1.215 100 P CA -0.235 62.874 63.100 0.015 0.000 0.780 100 P CB 0.834 32.543 31.700 0.015 0.000 0.898 101 Q N 1.723 121.542 119.800 0.032 0.000 2.062 101 Q HA -0.460 nan 4.340 nan 0.000 0.209 101 Q C 1.591 177.632 176.000 0.069 0.000 0.996 101 Q CA 4.290 60.126 55.803 0.054 0.000 0.859 101 Q CB -0.228 28.544 28.738 0.056 0.000 0.920 101 Q HN 0.644 8.931 8.270 0.029 0.000 0.415 102 D N -4.572 115.859 120.400 0.052 0.000 2.378 102 D HA -0.142 nan 4.640 nan 0.000 0.227 102 D C 0.544 176.869 176.300 0.042 0.000 1.012 102 D CA 1.812 55.845 54.000 0.054 0.000 0.905 102 D CB -1.002 39.820 40.800 0.037 0.000 0.895 102 D HN 0.262 8.653 8.370 0.040 0.003 0.532 103 Q N -2.834 116.980 119.800 0.023 0.000 2.189 103 Q HA 0.083 nan 4.340 nan 0.000 0.223 103 Q C -0.484 175.498 176.000 -0.031 0.000 0.828 103 Q CA -0.634 55.170 55.803 0.003 0.000 0.967 103 Q CB 2.004 30.741 28.738 -0.002 0.000 1.139 103 Q HN -0.112 7.970 8.270 0.022 0.200 0.497 104 I N 1.641 122.181 120.570 -0.051 0.000 2.517 104 I HA -0.219 nan 4.170 nan 0.000 0.285 104 I C -0.932 175.025 176.117 -0.267 0.000 1.106 104 I CA 0.039 61.226 61.300 -0.188 0.000 1.402 104 I CB -0.514 37.337 38.000 -0.250 0.000 1.399 104 I HN -0.509 7.537 8.210 -0.003 0.161 0.535 105 R N 7.365 127.726 120.500 -0.232 0.000 2.235 105 R HA 0.093 nan 4.340 nan 0.000 0.338 105 R C -1.256 174.938 176.300 -0.178 0.000 1.087 105 R CA -0.927 55.095 56.100 -0.129 0.000 0.948 105 R CB 0.097 30.344 30.300 -0.088 0.000 1.099 105 R HN -0.163 8.208 8.270 -0.214 -0.230 0.483 106 H N 3.104 122.193 119.070 0.031 0.000 2.487 106 H HA 0.271 nan 4.556 nan 0.000 0.333 106 H C -0.820 174.510 175.328 0.003 0.000 1.114 106 H CA -0.050 56.004 56.048 0.010 0.000 1.310 106 H CB 1.419 31.233 29.762 0.086 0.000 1.462 106 H HN 0.105 8.501 8.280 0.194 0.000 0.516 107 V N 4.802 124.684 119.914 -0.052 0.000 2.378 107 V HA 0.258 nan 4.120 nan 0.000 0.288 107 V C -1.751 174.174 176.094 -0.282 0.000 1.016 107 V CA -0.533 61.719 62.300 -0.079 0.000 0.840 107 V CB 1.488 33.262 31.823 -0.082 0.000 0.994 107 V HN 0.236 8.341 8.190 -0.141 0.000 0.431 108 Y N 5.692 126.003 120.300 0.019 0.000 2.352 108 Y HA 0.644 nan 4.550 nan 0.000 0.339 108 Y C -0.889 175.011 175.900 0.000 0.000 0.992 108 Y CA -0.982 57.123 58.100 0.008 0.000 1.100 108 Y CB 1.948 40.411 38.460 0.006 0.000 1.192 108 Y HN 0.102 8.533 8.280 0.252 0.000 0.458 109 L N 1.597 122.874 121.223 0.090 0.000 2.303 109 L HA 0.462 nan 4.340 nan 0.000 0.256 109 L C -0.453 176.446 176.870 0.049 0.000 1.034 109 L CA -1.074 53.796 54.840 0.050 0.000 0.832 109 L CB 4.005 46.067 42.059 0.005 0.000 1.403 109 L HN 0.677 8.952 8.230 0.075 0.000 0.419 110 E N -2.285 117.933 120.200 0.031 0.000 3.374 110 E HA -0.435 nan 4.350 nan 0.000 0.319 110 E C 1.627 178.245 176.600 0.031 0.000 1.492 110 E CA 2.228 58.642 56.400 0.024 0.000 1.899 110 E CB -1.046 28.663 29.700 0.014 0.000 1.894 110 E HN 0.322 8.696 8.360 0.025 0.000 0.484 111 K N 0.806 121.222 120.400 0.027 0.000 2.362 111 K HA -0.150 nan 4.320 nan 0.000 0.200 111 K C 2.024 178.649 176.600 0.040 0.000 1.046 111 K CA 1.787 58.089 56.287 0.025 0.000 0.952 111 K CB -0.327 32.183 32.500 0.017 0.000 0.753 111 K HN -0.112 8.151 8.250 0.021 0.000 0.466 112 A N -0.829 122.033 122.820 0.071 0.000 2.178 112 A HA -0.047 nan 4.320 nan 0.000 0.218 112 A C 1.822 179.495 177.584 0.148 0.000 1.157 112 A CA 2.240 54.357 52.037 0.133 0.000 0.689 112 A CB -1.038 18.076 19.000 0.190 0.000 0.787 112 A HN -0.386 7.748 8.150 0.064 0.054 0.465 113 V N -5.237 114.733 119.914 0.093 0.000 2.982 113 V HA -0.321 nan 4.120 nan 0.000 0.265 113 V C 1.120 177.183 176.094 -0.051 0.000 1.122 113 V CA 2.995 65.320 62.300 0.042 0.000 1.143 113 V CB -1.318 30.525 31.823 0.034 0.000 0.726 113 V HN -0.371 7.818 8.190 0.080 0.048 0.507 114 V N -0.121 119.767 119.914 -0.044 0.000 2.719 114 V HA -0.232 nan 4.120 nan 0.000 0.252 114 V C 1.438 177.455 176.094 -0.127 0.000 1.065 114 V CA 2.764 65.023 62.300 -0.069 0.000 1.086 114 V CB 0.177 31.981 31.823 -0.032 0.000 0.700 114 V HN -0.427 7.702 8.190 -0.006 0.058 0.467 115 L N -0.921 120.202 121.223 -0.168 0.000 2.056 115 L HA -0.267 nan 4.340 nan 0.000 0.207 115 L C 0.605 177.263 176.870 -0.354 0.000 1.078 115 L CA 2.346 57.063 54.840 -0.205 0.000 0.749 115 L CB 0.500 42.505 42.059 -0.091 0.000 0.901 115 L HN -0.318 7.667 8.230 -0.133 0.166 0.433 116 R N -4.966 115.149 120.500 -0.641 0.000 2.818 116 R HA 0.370 nan 4.340 nan 0.000 0.258 116 R C -1.735 174.324 176.300 -0.401 0.000 1.797 116 R CA -3.064 52.733 56.100 -0.503 0.000 1.532 116 R CB -0.026 29.931 30.300 -0.572 0.000 1.413 116 R HN -0.291 7.471 8.270 -0.847 0.000 0.622 117 P HA -0.096 nan 4.420 nan 0.000 0.222 117 P C -0.994 176.251 177.300 -0.092 0.000 1.147 117 P CA 1.724 64.740 63.100 -0.140 0.000 0.790 117 P CB -0.294 31.348 31.700 -0.097 0.000 0.780 118 D N -3.887 116.458 120.400 -0.091 0.000 2.378 118 D HA -0.176 nan 4.640 nan 0.000 0.222 118 D C -0.687 175.600 176.300 -0.022 0.000 0.980 118 D CA 0.747 54.718 54.000 -0.049 0.000 0.907 118 D CB -0.397 40.374 40.800 -0.047 0.000 0.899 118 D HN 0.263 8.523 8.370 -0.118 0.039 0.527 119 L N 1.821 123.029 121.223 -0.025 0.000 2.401 119 L HA 0.203 nan 4.340 nan 0.000 0.263 119 L C -1.907 175.000 176.870 0.061 0.000 1.004 119 L CA -0.397 54.476 54.840 0.055 0.000 0.881 119 L CB -0.229 41.895 42.059 0.107 0.000 1.219 119 L HN -0.594 7.508 8.230 -0.082 0.079 0.441 120 S N 0.000 115.734 115.700 0.056 0.000 2.498 120 S HA 0.000 nan 4.470 nan 0.000 0.327 120 S CA 0.000 58.231 58.200 0.052 0.000 1.107 120 S CB 0.000 63.208 63.200 0.014 0.000 0.593 120 S HN 0.000 8.341 8.310 0.052 0.000 0.517