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 2g4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.429 56.400 0.049 0.000 0.976 1 E CB 0.000 29.723 29.700 0.039 0.000 0.812 2 Q N 2.222 122.060 119.800 0.063 0.000 2.406 2 Q HA 0.398 4.732 4.340 -0.010 0.000 0.242 2 Q C -0.969 175.079 176.000 0.080 0.000 1.036 2 Q CA -0.145 55.711 55.803 0.087 0.000 0.904 2 Q CB 0.723 29.511 28.738 0.085 0.000 1.244 2 Q HN 0.492 nan 8.270 nan 0.000 0.478 3 L N 2.023 123.292 121.223 0.078 0.000 2.439 3 L HA 0.466 4.800 4.340 -0.010 0.000 0.261 3 L C 0.830 177.683 176.870 -0.029 0.000 1.153 3 L CA -0.568 54.271 54.840 -0.001 0.000 0.808 3 L CB 0.957 42.972 42.059 -0.073 0.000 1.126 3 L HN 0.644 nan 8.230 nan 0.000 0.460 4 T N -2.565 111.925 114.554 -0.106 0.000 2.912 4 T HA 0.193 4.537 4.350 -0.010 0.000 0.280 4 T C 0.907 175.365 174.700 -0.403 0.000 0.989 4 T CA -0.796 61.222 62.100 -0.137 0.000 0.995 4 T CB 1.701 70.540 68.868 -0.049 0.000 1.077 4 T HN 0.643 nan 8.240 nan 0.000 0.531 5 K N -0.346 119.886 120.400 -0.281 0.000 2.015 5 K HA -0.213 4.101 4.320 -0.010 0.000 0.220 5 K C 2.086 178.600 176.600 -0.143 0.000 1.055 5 K CA 2.385 58.547 56.287 -0.210 0.000 0.951 5 K CB -0.868 31.651 32.500 0.033 0.000 0.725 5 K HN 0.749 nan 8.250 nan 0.000 0.449 6 c N 0.938 119.488 118.600 -0.082 0.000 2.457 6 c HA 0.001 4.565 4.570 -0.010 0.000 0.278 6 c C 2.394 176.498 174.090 0.023 0.000 1.309 6 c CA 0.568 56.882 56.329 -0.026 0.000 1.735 6 c CB -0.803 41.661 42.510 -0.077 0.000 1.992 6 c HN 0.595 nan 8.230 nan 0.000 0.493 7 E N 0.545 120.716 120.200 -0.047 0.000 2.086 7 E HA -0.240 4.104 4.350 -0.010 0.000 0.200 7 E C 2.079 178.649 176.600 -0.051 0.000 1.012 7 E CA 1.752 58.124 56.400 -0.046 0.000 0.812 7 E CB -0.225 29.431 29.700 -0.074 0.000 0.743 7 E HN 0.487 nan 8.360 nan 0.000 0.453 8 V N 0.747 120.579 119.914 -0.136 0.000 2.407 8 V HA -0.242 3.872 4.120 -0.010 0.000 0.248 8 V C 1.913 178.003 176.094 -0.007 0.000 1.055 8 V CA 1.764 63.983 62.300 -0.135 0.000 1.049 8 V CB -0.506 31.139 31.823 -0.297 0.000 0.662 8 V HN 0.247 nan 8.190 nan 0.000 0.455 9 F N 1.106 121.007 119.950 -0.082 0.000 2.051 9 F HA -0.207 4.314 4.527 -0.010 0.000 0.296 9 F C 2.610 178.397 175.800 -0.023 0.000 1.122 9 F CA 1.985 59.973 58.000 -0.021 0.000 1.201 9 F CB -0.210 38.790 39.000 0.001 0.000 0.978 9 F HN -0.075 nan 8.300 nan 0.000 0.472 10 R N 0.680 121.314 120.500 0.222 0.000 2.133 10 R HA -0.223 4.111 4.340 -0.010 0.000 0.245 10 R C 2.211 178.497 176.300 -0.023 0.000 1.137 10 R CA 2.451 58.608 56.100 0.094 0.000 0.947 10 R CB -0.654 29.692 30.300 0.076 0.000 0.865 10 R HN 0.451 nan 8.270 nan 0.000 0.437 11 E N -0.462 119.720 120.200 -0.031 0.000 2.285 11 E HA -0.033 4.311 4.350 -0.010 0.000 0.194 11 E C 0.816 177.366 176.600 -0.084 0.000 0.997 11 E CA 0.467 56.837 56.400 -0.049 0.000 0.845 11 E CB 0.171 29.848 29.700 -0.039 0.000 0.782 11 E HN 0.305 nan 8.360 nan 0.000 0.491 12 L N 1.344 122.495 121.223 -0.119 0.000 2.688 12 L HA 0.102 4.436 4.340 -0.010 0.000 0.234 12 L C 1.981 178.725 176.870 -0.209 0.000 1.192 12 L CA 0.049 54.787 54.840 -0.170 0.000 0.984 12 L CB -0.203 41.746 42.059 -0.182 0.000 1.232 12 L HN 0.050 nan 8.230 nan 0.000 0.465 13 K N 0.804 121.095 120.400 -0.181 0.000 2.063 13 K HA -0.217 4.096 4.320 -0.010 0.000 0.208 13 K C 1.031 177.547 176.600 -0.140 0.000 1.048 13 K CA 1.635 57.815 56.287 -0.179 0.000 0.928 13 K CB 0.225 32.651 32.500 -0.123 0.000 0.713 13 K HN 0.252 nan 8.250 nan 0.000 0.442 14 D N 0.600 120.919 120.400 -0.135 0.000 2.350 14 D HA -0.070 4.564 4.640 -0.010 0.000 0.216 14 D C 1.435 177.650 176.300 -0.141 0.000 0.968 14 D CA 0.578 54.504 54.000 -0.123 0.000 0.894 14 D CB 0.122 40.841 40.800 -0.135 0.000 0.909 14 D HN 0.249 nan 8.370 nan 0.000 0.520 15 L N 0.262 121.374 121.223 -0.185 0.000 2.591 15 L HA 0.053 4.387 4.340 -0.010 0.000 0.228 15 L C 0.825 177.693 176.870 -0.003 0.000 1.133 15 L CA -0.078 54.655 54.840 -0.178 0.000 0.880 15 L CB -0.123 41.665 42.059 -0.451 0.000 1.033 15 L HN -0.059 nan 8.230 nan 0.000 0.450 16 K N 0.672 121.056 120.400 -0.027 0.000 2.351 16 K HA 0.306 4.620 4.320 -0.010 0.000 0.287 16 K C 0.888 177.529 176.600 0.069 0.000 1.068 16 K CA 0.650 56.945 56.287 0.013 0.000 0.998 16 K CB 0.231 32.692 32.500 -0.065 0.000 0.968 16 K HN 0.121 nan 8.250 nan 0.000 0.464 17 G N 2.632 111.500 108.800 0.112 0.000 2.194 17 G HA2 -0.318 3.635 3.960 -0.010 0.000 0.236 17 G HA3 -0.318 3.635 3.960 -0.010 0.000 0.236 17 G C -0.448 174.511 174.900 0.099 0.000 0.987 17 G CA -0.023 45.129 45.100 0.087 0.000 0.635 17 G HN 0.736 nan 8.290 nan 0.000 0.520 18 Y N 1.603 121.929 120.300 0.045 0.000 2.537 18 Y HA 0.377 4.922 4.550 -0.008 0.000 0.339 18 Y C 1.527 177.470 175.900 0.072 0.000 1.066 18 Y CA 1.339 59.462 58.100 0.037 0.000 1.357 18 Y CB 0.633 39.094 38.460 0.002 0.000 1.175 18 Y HN 1.252 nan 8.280 nan 0.000 0.525 19 G N 3.252 111.895 108.800 -0.262 0.000 2.157 19 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.248 19 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.248 19 G C 0.860 175.731 174.900 -0.048 0.000 0.979 19 G CA 0.244 45.277 45.100 -0.112 0.000 0.650 19 G HN 1.947 nan 8.290 nan 0.000 0.529 20 G N -1.987 106.793 108.800 -0.034 0.000 2.221 20 G HA2 0.039 3.993 3.960 -0.010 0.000 0.265 20 G HA3 0.039 3.993 3.960 -0.010 0.000 0.265 20 G C 0.246 175.151 174.900 0.008 0.000 1.041 20 G CA 0.690 45.786 45.100 -0.006 0.000 0.807 20 G HN 1.730 nan 8.290 nan 0.000 0.502 21 V N 1.198 121.139 119.914 0.044 0.000 2.370 21 V HA 0.662 4.776 4.120 -0.010 0.000 0.283 21 V C 0.958 177.117 176.094 0.108 0.000 1.023 21 V CA -0.268 62.031 62.300 -0.001 0.000 0.857 21 V CB 1.405 33.166 31.823 -0.105 0.000 0.985 21 V HN 0.894 nan 8.190 nan 0.000 0.443 22 S N 4.770 120.509 115.700 0.066 0.000 2.603 22 S HA 0.343 4.807 4.470 -0.010 0.000 0.268 22 S C 0.995 175.696 174.600 0.169 0.000 1.317 22 S CA -0.557 57.708 58.200 0.107 0.000 1.012 22 S CB 1.050 64.304 63.200 0.091 0.000 0.926 22 S HN 0.390 nan 8.310 nan 0.000 0.539 23 L N 2.319 123.614 121.223 0.120 0.000 1.978 23 L HA 0.028 4.362 4.340 -0.010 0.000 0.218 23 L C -0.654 176.337 176.870 0.201 0.000 1.075 23 L CA 1.825 56.700 54.840 0.059 0.000 0.767 23 L CB -2.349 39.511 42.059 -0.333 0.000 0.890 23 L HN 0.603 nan 8.230 nan 0.000 0.434 24 P HA -0.205 nan 4.420 nan 0.000 0.216 24 P C 1.459 178.841 177.300 0.137 0.000 1.157 24 P CA 1.493 64.779 63.100 0.311 0.000 0.880 24 P CB -0.028 31.855 31.700 0.305 0.000 0.791 25 E N -1.995 118.236 120.200 0.053 0.000 2.130 25 E HA -0.213 4.131 4.350 -0.010 0.000 0.196 25 E C 1.950 178.451 176.600 -0.164 0.000 0.998 25 E CA 1.198 57.540 56.400 -0.096 0.000 0.806 25 E CB -0.550 29.082 29.700 -0.113 0.000 0.738 25 E HN 0.408 nan 8.360 nan 0.000 0.459 26 W N -0.111 121.156 121.300 -0.055 0.000 2.494 26 W HA -0.064 4.592 4.660 -0.007 0.000 0.286 26 W C 2.173 178.621 176.519 -0.118 0.000 1.218 26 W CA 0.119 57.401 57.345 -0.104 0.000 1.313 26 W CB 0.044 29.449 29.460 -0.091 0.000 1.105 26 W HN -0.120 nan 8.180 nan 0.000 0.561 27 V N -0.274 119.755 119.914 0.193 0.000 2.287 27 V HA -0.399 3.715 4.120 -0.010 0.000 0.248 27 V C 2.180 178.165 176.094 -0.182 0.000 1.053 27 V CA 1.843 64.228 62.300 0.143 0.000 1.027 27 V CB -1.283 30.712 31.823 0.288 0.000 0.646 27 V HN 0.428 nan 8.190 nan 0.000 0.447 28 c N 0.097 118.262 118.600 -0.724 0.000 2.413 28 c HA -0.201 4.363 4.570 -0.010 0.000 0.277 28 c C 3.066 176.880 174.090 -0.461 0.000 1.228 28 c CA 2.175 57.688 56.329 -1.361 0.000 1.731 28 c CB -1.211 40.454 42.510 -1.407 0.000 2.042 28 c HN 0.663 nan 8.230 nan 0.000 0.468 29 T N 0.716 115.140 114.554 -0.216 0.000 2.746 29 T HA -0.159 4.185 4.350 -0.010 0.000 0.267 29 T C 1.803 176.514 174.700 0.017 0.000 1.039 29 T CA 2.474 64.544 62.100 -0.050 0.000 1.142 29 T CB -0.844 67.941 68.868 -0.138 0.000 0.866 29 T HN 0.869 nan 8.240 nan 0.000 0.444 30 T N 1.224 115.805 114.554 0.044 0.000 2.684 30 T HA -0.152 4.192 4.350 -0.010 0.000 0.267 30 T C 1.711 176.378 174.700 -0.055 0.000 1.036 30 T CA 1.067 63.166 62.100 -0.002 0.000 1.148 30 T CB -0.944 67.916 68.868 -0.013 0.000 0.863 30 T HN 0.259 nan 8.240 nan 0.000 0.436 31 F N 2.713 122.431 119.950 -0.387 0.000 2.120 31 F HA -0.134 4.387 4.527 -0.011 0.000 0.300 31 F C 2.054 177.537 175.800 -0.529 0.000 1.095 31 F CA 1.330 58.796 58.000 -0.890 0.000 1.249 31 F CB -0.788 37.582 39.000 -1.050 0.000 0.995 31 F HN 0.343 nan 8.300 nan 0.000 0.480 32 H N -1.837 117.033 119.070 -0.333 0.000 2.533 32 H HA 0.115 4.665 4.556 -0.010 0.000 0.271 32 H C 1.438 176.662 175.328 -0.174 0.000 1.000 32 H CA 0.747 56.610 56.048 -0.308 0.000 1.149 32 H CB 0.249 29.930 29.762 -0.134 0.000 1.375 32 H HN 0.210 nan 8.280 nan 0.000 0.582 33 T N -1.685 112.850 114.554 -0.032 0.000 3.114 33 T HA -0.036 4.308 4.350 -0.010 0.000 0.240 33 T C 1.768 176.461 174.700 -0.011 0.000 0.983 33 T CA 0.886 63.020 62.100 0.055 0.000 1.151 33 T CB 0.275 69.264 68.868 0.202 0.000 0.974 33 T HN 0.325 nan 8.240 nan 0.000 0.442 34 S N -0.153 115.506 115.700 -0.069 0.000 2.733 34 S HA 0.458 4.922 4.470 -0.010 0.000 0.247 34 S C 1.552 176.090 174.600 -0.104 0.000 1.043 34 S CA 0.498 58.667 58.200 -0.052 0.000 1.066 34 S CB 0.439 63.636 63.200 -0.004 0.000 1.045 34 S HN 0.718 nan 8.310 nan 0.000 0.586 35 G N 1.453 110.096 108.800 -0.262 0.000 2.225 35 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.267 35 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.267 35 G C 0.319 175.189 174.900 -0.049 0.000 1.024 35 G CA 0.253 45.144 45.100 -0.348 0.000 0.784 35 G HN 0.892 nan 8.290 nan 0.000 0.507 36 Y N -2.538 117.783 120.300 0.036 0.000 4.841 36 Y HA -0.240 4.304 4.550 -0.010 0.000 0.242 36 Y C 0.927 176.838 175.900 0.019 0.000 1.002 36 Y CA 0.355 58.481 58.100 0.044 0.000 2.011 36 Y CB -1.299 37.236 38.460 0.125 0.000 1.554 36 Y HN 0.524 nan 8.280 nan 0.000 0.618 37 D N 1.443 121.923 120.400 0.134 0.000 2.347 37 D HA 0.165 4.799 4.640 -0.010 0.000 0.235 37 D C 1.181 177.527 176.300 0.076 0.000 1.149 37 D CA 0.633 54.687 54.000 0.090 0.000 0.850 37 D CB 1.204 42.040 40.800 0.060 0.000 1.061 37 D HN 0.270 nan 8.370 nan 0.000 0.487 38 T N 0.859 115.459 114.554 0.077 0.000 3.035 38 T HA -0.129 4.215 4.350 -0.010 0.000 0.268 38 T C 1.087 175.855 174.700 0.113 0.000 1.109 38 T CA 0.931 63.082 62.100 0.085 0.000 1.119 38 T CB -0.041 68.874 68.868 0.079 0.000 0.900 38 T HN 0.440 nan 8.240 nan 0.000 0.503 39 Q N 0.794 120.653 119.800 0.099 0.000 2.189 39 Q HA 0.549 4.883 4.340 -0.010 0.000 0.221 39 Q C 0.234 176.292 176.000 0.095 0.000 0.848 39 Q CA -0.514 55.353 55.803 0.107 0.000 1.007 39 Q CB 0.635 29.423 28.738 0.083 0.000 1.116 39 Q HN 0.627 nan 8.270 nan 0.000 0.481 40 A N 1.344 124.217 122.820 0.089 0.000 2.409 40 A HA 0.464 4.778 4.320 -0.010 0.000 0.262 40 A C -0.280 177.331 177.584 0.046 0.000 1.113 40 A CA -0.029 52.041 52.037 0.055 0.000 0.790 40 A CB 0.189 19.214 19.000 0.042 0.000 1.046 40 A HN 0.363 nan 8.150 nan 0.000 0.496 41 I N 2.970 123.535 120.570 -0.008 0.000 2.447 41 I HA 0.346 4.509 4.170 -0.010 0.000 0.287 41 I C -0.878 175.183 176.117 -0.092 0.000 1.023 41 I CA -0.674 60.565 61.300 -0.101 0.000 1.083 41 I CB 2.106 40.029 38.000 -0.128 0.000 1.245 41 I HN 0.300 nan 8.210 nan 0.000 0.434 42 V N 6.269 126.118 119.914 -0.108 0.000 2.495 42 V HA 0.553 4.667 4.120 -0.010 0.000 0.298 42 V C -0.430 175.605 176.094 -0.098 0.000 1.031 42 V CA -0.465 61.789 62.300 -0.077 0.000 0.871 42 V CB 1.682 33.481 31.823 -0.041 0.000 0.988 42 V HN 0.875 nan 8.190 nan 0.000 0.432 43 Q N 3.631 123.387 119.800 -0.072 0.000 2.462 43 Q HA 0.639 4.973 4.340 -0.010 0.000 0.285 43 Q C -0.916 175.065 176.000 -0.031 0.000 1.035 43 Q CA -0.989 54.779 55.803 -0.059 0.000 0.799 43 Q CB 2.344 31.038 28.738 -0.073 0.000 1.452 43 Q HN 0.823 nan 8.270 nan 0.000 0.404 44 N N -0.197 118.493 118.700 -0.017 0.000 3.379 44 N HA 0.386 5.120 4.740 -0.010 0.000 0.350 44 N C -0.296 175.214 175.510 0.001 0.000 1.553 44 N CA -0.665 52.380 53.050 -0.009 0.000 0.712 44 N CB 0.485 38.967 38.487 -0.007 0.000 1.880 44 N HN 0.483 nan 8.380 nan 0.000 0.648 45 N N -0.270 118.432 118.700 0.003 0.000 2.309 45 N HA -0.335 4.399 4.740 -0.010 0.000 0.187 45 N C 0.119 175.637 175.510 0.015 0.000 0.856 45 N CA 2.635 55.689 53.050 0.008 0.000 0.928 45 N CB -0.532 37.959 38.487 0.006 0.000 1.051 45 N HN 0.736 nan 8.380 nan 0.000 0.849 46 D N -4.073 116.340 120.400 0.022 0.000 1.517 46 D HA -0.084 4.550 4.640 -0.010 0.000 0.477 46 D C -1.022 175.301 176.300 0.039 0.000 1.281 46 D CA 0.938 54.953 54.000 0.025 0.000 0.605 46 D CB -0.560 40.250 40.800 0.017 0.000 3.220 46 D HN 0.344 nan 8.370 nan 0.000 0.200 47 S N -0.021 115.701 115.700 0.037 0.000 2.570 47 S HA 0.626 5.089 4.470 -0.010 0.000 0.270 47 S C -0.954 173.667 174.600 0.035 0.000 1.149 47 S CA -0.084 58.151 58.200 0.058 0.000 0.837 47 S CB 2.658 65.897 63.200 0.065 0.000 1.124 47 S HN 0.281 nan 8.310 nan 0.000 0.465 48 T N 0.321 114.908 114.554 0.055 0.000 2.952 48 T HA 0.567 4.911 4.350 -0.010 0.000 0.305 48 T C -1.870 172.822 174.700 -0.014 0.000 1.064 48 T CA -0.508 61.555 62.100 -0.061 0.000 1.008 48 T CB 1.610 70.373 68.868 -0.175 0.000 1.078 48 T HN 0.736 nan 8.240 nan 0.000 0.459 49 E N 2.897 123.033 120.200 -0.107 0.000 2.199 49 E HA 0.455 4.799 4.350 -0.010 0.000 0.269 49 E C -1.556 175.017 176.600 -0.045 0.000 0.899 49 E CA -0.834 55.604 56.400 0.064 0.000 0.772 49 E CB 2.164 31.917 29.700 0.088 0.000 1.155 49 E HN 0.616 nan 8.360 nan 0.000 0.408 50 Y N 0.404 120.822 120.300 0.197 0.000 2.391 50 Y HA 0.499 5.045 4.550 -0.007 0.000 0.341 50 Y C 0.772 176.799 175.900 0.212 0.000 0.965 50 Y CA 0.116 58.343 58.100 0.212 0.000 1.067 50 Y CB 2.313 40.949 38.460 0.294 0.000 1.199 50 Y HN 0.875 nan 8.280 nan 0.000 0.450 51 G N 1.263 110.255 108.800 0.321 0.000 2.681 51 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.220 51 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.220 51 G C 0.208 175.199 174.900 0.152 0.000 1.353 51 G CA -0.181 45.070 45.100 0.251 0.000 0.872 51 G HN 0.794 nan 8.290 nan 0.000 0.557 52 L N -0.748 120.523 121.223 0.081 0.000 2.043 52 L HA 0.177 4.511 4.340 -0.010 0.000 0.212 52 L C 2.381 179.103 176.870 -0.248 0.000 1.075 52 L CA 2.912 57.667 54.840 -0.142 0.000 0.752 52 L CB -0.561 41.291 42.059 -0.345 0.000 0.891 52 L HN 0.535 nan 8.230 nan 0.000 0.432 53 F N -1.250 118.758 119.950 0.097 0.000 2.727 53 F HA 0.202 4.723 4.527 -0.011 0.000 0.302 53 F C 0.806 176.826 175.800 0.367 0.000 1.097 53 F CA -0.355 57.793 58.000 0.248 0.000 1.330 53 F CB -0.042 39.035 39.000 0.129 0.000 1.084 53 F HN -0.020 nan 8.300 nan 0.000 0.578 54 Q N 1.019 121.034 119.800 0.358 0.000 2.459 54 Q HA -0.194 4.140 4.340 -0.010 0.000 0.322 54 Q C -0.412 175.799 176.000 0.350 0.000 1.427 54 Q CA 0.567 56.551 55.803 0.302 0.000 0.861 54 Q CB -2.013 26.867 28.738 0.237 0.000 1.137 54 Q HN 0.479 nan 8.270 nan 0.000 0.394 55 I N 1.924 122.669 120.570 0.291 0.000 2.416 55 I HA 0.043 4.207 4.170 -0.010 0.000 0.288 55 I C 1.074 177.435 176.117 0.406 0.000 1.051 55 I CA -0.361 61.044 61.300 0.175 0.000 1.375 55 I CB 0.666 38.554 38.000 -0.187 0.000 1.407 55 I HN 0.261 nan 8.210 nan 0.000 0.516 56 N N 5.133 124.119 118.700 0.476 0.000 2.476 56 N HA 0.128 4.862 4.740 -0.010 0.000 0.275 56 N C 0.115 175.918 175.510 0.489 0.000 1.190 56 N CA -0.752 52.596 53.050 0.495 0.000 0.977 56 N CB 0.570 39.316 38.487 0.431 0.000 1.200 56 N HN 0.546 nan 8.380 nan 0.000 0.515 57 N N 0.160 119.097 118.700 0.394 0.000 2.270 57 N HA 0.038 4.771 4.740 -0.010 0.000 0.198 57 N C 0.095 175.713 175.510 0.180 0.000 1.117 57 N CA 0.118 53.343 53.050 0.292 0.000 0.845 57 N CB 0.095 38.779 38.487 0.328 0.000 0.980 57 N HN 0.611 nan 8.380 nan 0.000 0.486 58 K N 0.455 120.956 120.400 0.168 0.000 2.076 58 K HA 0.133 4.446 4.320 -0.010 0.000 0.204 58 K C 1.575 178.162 176.600 -0.021 0.000 1.051 58 K CA 1.618 57.951 56.287 0.077 0.000 0.949 58 K CB 0.159 32.707 32.500 0.079 0.000 0.726 58 K HN 0.410 nan 8.250 nan 0.000 0.443 59 I N -5.771 114.728 120.570 -0.117 0.000 4.779 59 I HA 0.235 4.399 4.170 -0.010 0.000 0.339 59 I C 0.894 176.727 176.117 -0.473 0.000 1.293 59 I CA -0.479 60.590 61.300 -0.384 0.000 1.324 59 I CB 0.165 37.799 38.000 -0.610 0.000 1.424 59 I HN 0.013 nan 8.210 nan 0.000 0.489 60 W N 2.578 123.920 121.300 0.071 0.000 2.640 60 W HA 0.335 4.987 4.660 -0.013 0.000 0.271 60 W C 1.021 177.602 176.519 0.103 0.000 1.218 60 W CA 0.510 57.893 57.345 0.064 0.000 1.382 60 W CB 0.469 29.947 29.460 0.031 0.000 1.067 60 W HN 0.386 nan 8.180 nan 0.000 0.590 61 c N -0.092 118.674 118.600 0.278 0.000 3.288 61 c HA 0.748 5.312 4.570 -0.010 0.000 0.318 61 c C -0.664 173.459 174.090 0.054 0.000 1.356 61 c CA -1.721 54.695 56.329 0.145 0.000 1.359 61 c CB 1.057 43.665 42.510 0.164 0.000 1.688 61 c HN 0.238 nan 8.230 nan 0.000 0.467 62 K N 0.862 121.239 120.400 -0.038 0.000 2.156 62 K HA 0.899 5.213 4.320 -0.010 0.000 0.254 62 K C -0.934 175.619 176.600 -0.080 0.000 0.950 62 K CA -0.119 56.141 56.287 -0.045 0.000 0.849 62 K CB 1.606 34.067 32.500 -0.065 0.000 1.100 62 K HN 0.924 nan 8.250 nan 0.000 0.434 63 D N 0.437 120.823 120.400 -0.022 0.000 2.825 63 D HA 0.131 4.765 4.640 -0.010 0.000 0.327 63 D C -0.362 175.952 176.300 0.023 0.000 1.277 63 D CA -0.562 53.433 54.000 -0.008 0.000 0.950 63 D CB 0.261 41.099 40.800 0.062 0.000 1.438 63 D HN 0.447 nan 8.370 nan 0.000 0.526 64 D N -0.656 119.771 120.400 0.045 0.000 2.224 64 D HA -0.115 4.519 4.640 -0.010 0.000 0.205 64 D C 1.500 177.833 176.300 0.055 0.000 0.965 64 D CA 0.952 54.974 54.000 0.037 0.000 0.852 64 D CB 0.188 41.012 40.800 0.040 0.000 0.947 64 D HN 0.505 nan 8.370 nan 0.000 0.494 65 Q N 0.197 120.047 119.800 0.084 0.000 2.123 65 Q HA -0.035 4.299 4.340 -0.010 0.000 0.199 65 Q C 0.607 176.656 176.000 0.082 0.000 0.966 65 Q CA 0.711 56.563 55.803 0.082 0.000 0.845 65 Q CB 0.273 29.067 28.738 0.094 0.000 0.907 65 Q HN 0.075 nan 8.270 nan 0.000 0.439 66 N N 0.113 118.866 118.700 0.087 0.000 2.813 66 N HA 0.171 4.905 4.740 -0.010 0.000 0.282 66 N C -2.297 173.241 175.510 0.047 0.000 1.748 66 N CA -1.403 51.698 53.050 0.085 0.000 0.860 66 N CB 1.267 39.809 38.487 0.092 0.000 1.204 66 N HN 0.121 nan 8.380 nan 0.000 0.490 67 P HA -0.067 nan 4.420 nan 0.000 0.230 67 P C 0.223 177.387 177.300 -0.227 0.000 1.158 67 P CA 1.057 64.083 63.100 -0.124 0.000 0.769 67 P CB 0.087 31.674 31.700 -0.188 0.000 0.807 68 H N -1.150 117.919 119.070 -0.000 0.000 2.526 68 H HA 0.182 4.733 4.556 -0.008 0.000 0.274 68 H C 0.961 176.280 175.328 -0.016 0.000 0.999 68 H CA -0.153 55.890 56.048 -0.009 0.000 1.157 68 H CB -0.223 29.534 29.762 -0.008 0.000 1.407 68 H HN 0.057 nan 8.280 nan 0.000 0.568 69 S N 0.655 116.385 115.700 0.050 0.000 2.554 69 S HA -0.109 4.355 4.470 -0.010 0.000 0.290 69 S C 1.919 176.508 174.600 -0.019 0.000 1.309 69 S CA 0.251 58.459 58.200 0.013 0.000 1.047 69 S CB 0.533 63.740 63.200 0.012 0.000 0.828 69 S HN 0.586 nan 8.310 nan 0.000 0.509 70 S N 3.238 118.903 115.700 -0.058 0.000 2.442 70 S HA -0.145 4.319 4.470 -0.010 0.000 0.236 70 S C 0.926 175.479 174.600 -0.079 0.000 1.007 70 S CA 1.096 59.248 58.200 -0.081 0.000 0.965 70 S CB -0.849 62.268 63.200 -0.139 0.000 0.773 70 S HN 1.184 nan 8.310 nan 0.000 0.504 71 N N 0.691 119.348 118.700 -0.071 0.000 2.696 71 N HA -0.156 4.578 4.740 -0.010 0.000 0.256 71 N C 0.251 175.751 175.510 -0.016 0.000 1.031 71 N CA 0.712 53.747 53.050 -0.025 0.000 0.730 71 N CB -2.108 36.363 38.487 -0.027 0.000 0.894 71 N HN 0.642 nan 8.380 nan 0.000 0.544 72 I N -1.022 119.518 120.570 -0.051 0.000 2.264 72 I HA -0.344 3.820 4.170 -0.010 0.000 0.248 72 I C 1.965 178.139 176.117 0.096 0.000 1.111 72 I CA 1.485 62.774 61.300 -0.018 0.000 1.382 72 I CB -0.337 37.581 38.000 -0.138 0.000 1.060 72 I HN 0.499 nan 8.210 nan 0.000 0.418 73 c N -0.084 118.623 118.600 0.177 0.000 2.562 73 c HA 0.039 4.603 4.570 -0.010 0.000 0.266 73 c C 1.330 175.474 174.090 0.090 0.000 1.382 73 c CA 0.057 56.497 56.329 0.185 0.000 1.742 73 c CB -2.042 40.660 42.510 0.320 0.000 1.812 73 c HN 0.670 nan 8.230 nan 0.000 0.559 74 N N 0.197 118.921 118.700 0.041 0.000 2.771 74 N HA -0.181 4.553 4.740 -0.010 0.000 0.249 74 N C -0.719 174.768 175.510 -0.039 0.000 1.069 74 N CA 0.260 53.308 53.050 -0.005 0.000 0.688 74 N CB -0.768 37.720 38.487 0.001 0.000 0.928 74 N HN 0.654 nan 8.380 nan 0.000 0.551 75 I N 0.272 120.800 120.570 -0.071 0.000 2.828 75 I HA 0.128 4.292 4.170 -0.010 0.000 0.295 75 I C -0.505 175.473 176.117 -0.233 0.000 1.459 75 I CA -0.580 60.620 61.300 -0.166 0.000 1.015 75 I CB 2.070 39.933 38.000 -0.229 0.000 1.345 75 I HN 0.044 nan 8.210 nan 0.000 0.449 76 S N 4.111 119.651 115.700 -0.267 0.000 2.525 76 S HA 0.008 4.472 4.470 -0.010 0.000 0.285 76 S C 1.087 175.363 174.600 -0.540 0.000 1.283 76 S CA -0.588 57.422 58.200 -0.316 0.000 1.072 76 S CB 0.642 63.695 63.200 -0.245 0.000 0.867 76 S HN 0.727 nan 8.310 nan 0.000 0.492 77 c N 2.463 120.738 118.600 -0.542 0.000 2.403 77 c HA -0.170 4.394 4.570 -0.010 0.000 0.277 77 c C 2.427 176.071 174.090 -0.744 0.000 1.248 77 c CA 1.274 57.149 56.329 -0.756 0.000 1.762 77 c CB -1.384 40.439 42.510 -1.145 0.000 2.014 77 c HN 1.030 nan 8.230 nan 0.000 0.486 78 D N 0.468 120.549 120.400 -0.532 0.000 2.350 78 D HA -0.125 4.509 4.640 -0.010 0.000 0.216 78 D C 1.706 177.899 176.300 -0.179 0.000 0.968 78 D CA 0.869 54.718 54.000 -0.251 0.000 0.894 78 D CB -0.581 40.153 40.800 -0.110 0.000 0.909 78 D HN 0.237 nan 8.370 nan 0.000 0.520 79 K N -0.094 120.115 120.400 -0.318 0.000 2.442 79 K HA -0.074 4.240 4.320 -0.010 0.000 0.199 79 K C 0.915 177.456 176.600 -0.097 0.000 1.044 79 K CA 0.428 56.561 56.287 -0.257 0.000 0.941 79 K CB -0.472 31.811 32.500 -0.362 0.000 0.759 79 K HN 0.439 nan 8.250 nan 0.000 0.472 80 F N -0.173 119.769 119.950 -0.014 0.000 2.660 80 F HA 0.129 4.652 4.527 -0.007 0.000 0.302 80 F C 1.338 177.205 175.800 0.112 0.000 1.103 80 F CA -0.259 57.777 58.000 0.060 0.000 1.340 80 F CB 0.246 39.300 39.000 0.089 0.000 1.048 80 F HN -0.148 nan 8.300 nan 0.000 0.551 81 L N -0.561 120.800 121.223 0.229 0.000 2.858 81 L HA 0.136 4.470 4.340 -0.010 0.000 0.251 81 L C 0.423 177.370 176.870 0.128 0.000 1.149 81 L CA -0.385 54.571 54.840 0.193 0.000 0.955 81 L CB -0.199 41.975 42.059 0.190 0.000 1.289 81 L HN 0.038 nan 8.230 nan 0.000 0.542 82 D N -1.540 118.923 120.400 0.106 0.000 2.478 82 D HA 0.046 4.679 4.640 -0.010 0.000 0.274 82 D C 0.350 176.698 176.300 0.079 0.000 1.234 82 D CA -0.333 53.712 54.000 0.075 0.000 1.069 82 D CB 0.647 41.476 40.800 0.048 0.000 1.113 82 D HN -0.217 nan 8.370 nan 0.000 0.571 83 D N -1.521 118.913 120.400 0.056 0.000 2.327 83 D HA -0.008 4.625 4.640 -0.010 0.000 0.205 83 D C -0.239 176.087 176.300 0.043 0.000 0.989 83 D CA 0.356 54.384 54.000 0.047 0.000 0.873 83 D CB -0.132 40.687 40.800 0.032 0.000 0.955 83 D HN 0.376 nan 8.370 nan 0.000 0.515 84 D N 0.814 121.239 120.400 0.042 0.000 2.338 84 D HA 0.061 4.694 4.640 -0.010 0.000 0.255 84 D C 0.832 177.166 176.300 0.056 0.000 1.237 84 D CA -0.053 53.967 54.000 0.034 0.000 0.883 84 D CB 0.668 41.482 40.800 0.023 0.000 1.087 84 D HN 0.041 nan 8.370 nan 0.000 0.485 85 L N 3.063 124.315 121.223 0.048 0.000 2.611 85 L HA 0.030 4.364 4.340 -0.010 0.000 0.229 85 L C 2.055 178.935 176.870 0.017 0.000 1.137 85 L CA -0.051 54.829 54.840 0.066 0.000 0.901 85 L CB -0.098 42.003 42.059 0.069 0.000 1.098 85 L HN 0.320 nan 8.230 nan 0.000 0.456 86 T N 0.274 114.829 114.554 0.002 0.000 2.635 86 T HA -0.212 4.132 4.350 -0.010 0.000 0.267 86 T C 1.465 176.152 174.700 -0.021 0.000 1.040 86 T CA 2.103 64.186 62.100 -0.028 0.000 1.156 86 T CB -0.264 68.590 68.868 -0.024 0.000 0.863 86 T HN 0.560 nan 8.240 nan 0.000 0.430 87 D N 1.542 121.967 120.400 0.041 0.000 2.183 87 D HA -0.079 4.555 4.640 -0.010 0.000 0.203 87 D C 1.438 177.837 176.300 0.166 0.000 0.969 87 D CA 0.926 54.983 54.000 0.094 0.000 0.842 87 D CB -0.781 40.077 40.800 0.097 0.000 0.957 87 D HN 0.284 nan 8.370 nan 0.000 0.484 88 D N 0.642 121.135 120.400 0.155 0.000 2.116 88 D HA -0.129 4.505 4.640 -0.010 0.000 0.193 88 D C 2.141 178.173 176.300 -0.446 0.000 0.998 88 D CA 1.022 54.937 54.000 -0.141 0.000 0.836 88 D CB -0.239 40.565 40.800 0.007 0.000 0.951 88 D HN 0.294 nan 8.370 nan 0.000 0.449 89 I N 0.098 120.450 120.570 -0.364 0.000 2.226 89 I HA -0.223 3.941 4.170 -0.010 0.000 0.245 89 I C 2.149 178.003 176.117 -0.437 0.000 1.100 89 I CA 0.702 61.695 61.300 -0.511 0.000 1.374 89 I CB -0.194 37.586 38.000 -0.366 0.000 1.057 89 I HN 0.057 nan 8.210 nan 0.000 0.413 90 M N -0.218 119.219 119.600 -0.271 0.000 2.149 90 M HA -0.260 4.214 4.480 -0.010 0.000 0.261 90 M C 2.589 178.770 176.300 -0.199 0.000 1.064 90 M CA 1.536 56.707 55.300 -0.215 0.000 1.102 90 M CB -1.487 31.047 32.600 -0.110 0.000 1.369 90 M HN 0.469 nan 8.290 nan 0.000 0.408 91 c N -0.108 118.379 118.600 -0.188 0.000 2.500 91 c HA -0.048 4.516 4.570 -0.010 0.000 0.279 91 c C 2.818 176.710 174.090 -0.330 0.000 1.288 91 c CA 0.530 56.764 56.329 -0.158 0.000 1.710 91 c CB -0.868 41.591 42.510 -0.085 0.000 2.052 91 c HN 0.326 nan 8.230 nan 0.000 0.488 92 V N 1.258 120.863 119.914 -0.516 0.000 2.324 92 V HA -0.279 3.835 4.120 -0.010 0.000 0.250 92 V C 2.590 178.512 176.094 -0.286 0.000 1.060 92 V CA 2.467 64.487 62.300 -0.466 0.000 1.042 92 V CB -0.736 30.513 31.823 -0.957 0.000 0.650 92 V HN 0.579 nan 8.190 nan 0.000 0.450 93 K N -0.420 119.754 120.400 -0.376 0.000 2.152 93 K HA -0.186 4.128 4.320 -0.010 0.000 0.206 93 K C 2.155 178.711 176.600 -0.073 0.000 1.048 93 K CA 1.332 57.408 56.287 -0.352 0.000 0.933 93 K CB -0.124 31.971 32.500 -0.675 0.000 0.721 93 K HN 0.478 nan 8.250 nan 0.000 0.447 94 K N 0.107 120.459 120.400 -0.079 0.000 2.167 94 K HA -0.008 4.306 4.320 -0.010 0.000 0.203 94 K C 1.998 178.630 176.600 0.054 0.000 1.052 94 K CA 0.793 57.113 56.287 0.054 0.000 0.956 94 K CB 0.048 32.623 32.500 0.125 0.000 0.735 94 K HN 0.112 nan 8.250 nan 0.000 0.451 95 I N 1.397 121.810 120.570 -0.263 0.000 2.252 95 I HA -0.263 3.901 4.170 -0.010 0.000 0.245 95 I C 2.239 178.298 176.117 -0.097 0.000 1.102 95 I CA 1.118 62.051 61.300 -0.612 0.000 1.385 95 I CB -0.189 37.055 38.000 -1.260 0.000 1.064 95 I HN 0.064 nan 8.210 nan 0.000 0.414 96 L N 0.246 121.523 121.223 0.091 0.000 2.046 96 L HA -0.227 4.107 4.340 -0.010 0.000 0.208 96 L C 2.046 179.029 176.870 0.188 0.000 1.077 96 L CA 1.283 56.257 54.840 0.224 0.000 0.747 96 L CB -0.618 41.648 42.059 0.345 0.000 0.896 96 L HN 0.314 nan 8.230 nan 0.000 0.432 97 D N 0.197 120.719 120.400 0.204 0.000 2.264 97 D HA -0.152 4.482 4.640 -0.010 0.000 0.208 97 D C 1.799 178.184 176.300 0.141 0.000 0.966 97 D CA 1.201 55.301 54.000 0.167 0.000 0.864 97 D CB 0.137 41.044 40.800 0.178 0.000 0.933 97 D HN 0.576 nan 8.370 nan 0.000 0.499 98 K N 0.012 120.519 120.400 0.177 0.000 2.387 98 K HA 0.097 4.411 4.320 -0.010 0.000 0.197 98 K C 1.793 178.504 176.600 0.186 0.000 1.127 98 K CA 0.273 56.669 56.287 0.182 0.000 0.950 98 K CB 0.489 33.114 32.500 0.208 0.000 1.017 98 K HN 0.087 nan 8.250 nan 0.000 0.519 99 V N -2.036 118.006 119.914 0.214 0.000 3.556 99 V HA 0.474 4.588 4.120 -0.010 0.000 0.287 99 V C 0.590 176.763 176.094 0.132 0.000 1.422 99 V CA 0.223 62.633 62.300 0.184 0.000 1.038 99 V CB -0.235 31.750 31.823 0.270 0.000 0.850 99 V HN 0.477 nan 8.190 nan 0.000 0.437 100 G N 0.841 109.718 108.800 0.127 0.000 2.728 100 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.294 100 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.294 100 G C 0.009 175.017 174.900 0.180 0.000 1.342 100 G CA -0.010 45.163 45.100 0.122 0.000 0.866 100 G HN 0.735 nan 8.290 nan 0.000 0.534 101 I N 0.664 121.308 120.570 0.123 0.000 2.454 101 I HA -0.020 4.144 4.170 -0.010 0.000 0.254 101 I C 2.009 178.241 176.117 0.192 0.000 1.156 101 I CA 1.694 63.061 61.300 0.112 0.000 1.433 101 I CB -0.354 37.423 38.000 -0.371 0.000 1.082 101 I HN 0.462 nan 8.210 nan 0.000 0.432 102 N N -0.601 118.165 118.700 0.109 0.000 2.575 102 N HA -0.177 4.557 4.740 -0.010 0.000 0.192 102 N C 1.450 176.996 175.510 0.060 0.000 1.200 102 N CA 0.466 53.575 53.050 0.099 0.000 0.897 102 N CB -0.634 37.893 38.487 0.067 0.000 0.990 102 N HN 0.558 nan 8.380 nan 0.000 0.449 103 Y N 0.581 120.801 120.300 -0.133 0.000 2.097 103 Y HA -0.141 4.404 4.550 -0.009 0.000 0.282 103 Y C 0.432 176.061 175.900 -0.451 0.000 1.152 103 Y CA 1.086 58.935 58.100 -0.418 0.000 1.136 103 Y CB -0.023 37.886 38.460 -0.919 0.000 0.975 103 Y HN 0.029 nan 8.280 nan 0.000 0.498 104 W N 2.265 123.676 121.300 0.186 0.000 2.659 104 W HA 0.051 4.704 4.660 -0.012 0.000 0.342 104 W C 0.362 176.894 176.519 0.022 0.000 1.287 104 W CA -0.520 56.883 57.345 0.097 0.000 1.460 104 W CB 0.317 29.869 29.460 0.154 0.000 1.503 104 W HN 0.236 nan 8.180 nan 0.000 0.483 105 L N 3.822 125.095 121.223 0.083 0.000 2.275 105 L HA -0.134 4.200 4.340 -0.010 0.000 0.215 105 L C 2.430 179.344 176.870 0.073 0.000 1.119 105 L CA 1.321 56.191 54.840 0.050 0.000 0.790 105 L CB -1.481 40.561 42.059 -0.027 0.000 0.919 105 L HN 0.473 nan 8.230 nan 0.000 0.443 106 A N -1.925 120.963 122.820 0.114 0.000 2.119 106 A HA -0.203 4.111 4.320 -0.010 0.000 0.217 106 A C 2.249 179.865 177.584 0.052 0.000 1.153 106 A CA 0.946 53.017 52.037 0.057 0.000 0.692 106 A CB -0.785 18.274 19.000 0.099 0.000 0.799 106 A HN 0.548 nan 8.150 nan 0.000 0.458 107 H N 0.119 119.201 119.070 0.020 0.000 2.293 107 H HA -0.096 4.454 4.556 -0.010 0.000 0.300 107 H C 2.016 177.318 175.328 -0.043 0.000 1.082 107 H CA 2.058 58.078 56.048 -0.046 0.000 1.308 107 H CB -0.010 29.714 29.762 -0.063 0.000 1.375 107 H HN 0.478 nan 8.280 nan 0.000 0.495 108 K N 0.089 120.504 120.400 0.027 0.000 2.155 108 K HA 0.031 4.345 4.320 -0.010 0.000 0.203 108 K C 2.232 178.787 176.600 -0.074 0.000 1.052 108 K CA 0.918 57.184 56.287 -0.035 0.000 0.948 108 K CB -0.008 32.527 32.500 0.058 0.000 0.728 108 K HN 0.281 nan 8.250 nan 0.000 0.448 109 A N -0.242 122.541 122.820 -0.062 0.000 1.935 109 A HA 0.034 4.348 4.320 -0.010 0.000 0.214 109 A C 1.480 179.005 177.584 -0.099 0.000 1.178 109 A CA 0.900 52.895 52.037 -0.071 0.000 0.640 109 A CB 0.082 19.041 19.000 -0.069 0.000 0.825 109 A HN 0.243 nan 8.150 nan 0.000 0.447 110 L N -2.514 118.629 121.223 -0.134 0.000 2.840 110 L HA 0.232 4.566 4.340 -0.010 0.000 0.249 110 L C 0.637 177.480 176.870 -0.045 0.000 1.119 110 L CA 0.645 55.394 54.840 -0.152 0.000 0.930 110 L CB 0.226 42.021 42.059 -0.440 0.000 1.295 110 L HN 0.402 nan 8.230 nan 0.000 0.534 111 c N -1.397 117.123 118.600 -0.132 0.000 3.098 111 c HA 0.310 4.874 4.570 -0.010 0.000 0.265 111 c C 1.758 175.663 174.090 -0.308 0.000 1.572 111 c CA -0.224 55.997 56.329 -0.181 0.000 1.788 111 c CB -0.506 41.853 42.510 -0.251 0.000 2.982 111 c HN 0.258 nan 8.230 nan 0.000 0.532 112 S N 1.516 117.077 115.700 -0.232 0.000 2.557 112 S HA 0.117 4.581 4.470 -0.010 0.000 0.223 112 S C 0.341 174.899 174.600 -0.070 0.000 0.969 112 S CA 0.033 58.113 58.200 -0.201 0.000 0.927 112 S CB -0.045 63.055 63.200 -0.167 0.000 0.806 112 S HN 0.916 nan 8.310 nan 0.000 0.489 113 E N -0.347 119.844 120.200 -0.015 0.000 2.409 113 E HA 0.402 4.746 4.350 -0.010 0.000 0.280 113 E C -1.295 175.362 176.600 0.095 0.000 1.079 113 E CA -1.165 55.254 56.400 0.033 0.000 0.840 113 E CB 0.495 30.206 29.700 0.019 0.000 1.309 113 E HN -0.134 nan 8.360 nan 0.000 0.447 114 K N 0.731 121.181 120.400 0.084 0.000 3.096 114 K HA -0.181 4.132 4.320 -0.010 0.000 0.266 114 K C 0.450 177.152 176.600 0.171 0.000 1.043 114 K CA 0.346 56.687 56.287 0.090 0.000 0.758 114 K CB -1.239 31.305 32.500 0.073 0.000 1.260 114 K HN 0.437 nan 8.250 nan 0.000 0.481 115 L N 1.351 122.692 121.223 0.197 0.000 2.450 115 L HA -0.143 4.191 4.340 -0.010 0.000 0.224 115 L C 2.076 179.070 176.870 0.206 0.000 1.149 115 L CA 2.242 57.266 54.840 0.307 0.000 0.816 115 L CB -0.613 41.564 42.059 0.196 0.000 0.932 115 L HN 0.362 nan 8.230 nan 0.000 0.449 116 D N -1.056 119.386 120.400 0.071 0.000 2.350 116 D HA -0.243 4.391 4.640 -0.010 0.000 0.216 116 D C 1.688 177.902 176.300 -0.143 0.000 0.968 116 D CA 0.661 54.653 54.000 -0.013 0.000 0.894 116 D CB -0.484 40.301 40.800 -0.025 0.000 0.909 116 D HN 0.601 nan 8.370 nan 0.000 0.520 117 Q N -0.476 119.136 119.800 -0.312 0.000 2.444 117 Q HA -0.051 4.283 4.340 -0.010 0.000 0.206 117 Q C -0.005 175.391 176.000 -1.008 0.000 0.948 117 Q CA 0.164 55.536 55.803 -0.718 0.000 0.946 117 Q CB -0.476 27.774 28.738 -0.814 0.000 1.027 117 Q HN 0.471 nan 8.270 nan 0.000 0.513 118 W N 1.607 122.905 121.300 -0.003 0.000 1.658 118 W HA 0.488 5.142 4.660 -0.010 0.000 0.325 118 W C -0.787 175.745 176.519 0.022 0.000 0.833 118 W CA -0.635 56.722 57.345 0.020 0.000 2.665 118 W CB 0.571 30.077 29.460 0.077 0.000 1.615 118 W HN -0.113 nan 8.180 nan 0.000 0.589 119 L N 0.903 122.152 121.223 0.042 0.000 2.331 119 L HA 0.630 4.964 4.340 -0.010 0.000 0.275 119 L C -0.161 176.534 176.870 -0.292 0.000 1.022 119 L CA -0.768 54.026 54.840 -0.077 0.000 0.812 119 L CB 1.667 43.689 42.059 -0.063 0.000 1.257 119 L HN -0.123 nan 8.230 nan 0.000 0.435 120 c N 2.033 120.228 118.600 -0.675 0.000 2.344 120 c HA 0.585 5.149 4.570 -0.010 0.000 0.326 120 c C 0.533 174.326 174.090 -0.496 0.000 1.201 120 c CA -0.682 55.241 56.329 -0.676 0.000 1.410 120 c CB 0.870 42.795 42.510 -0.974 0.000 2.070 120 c HN 0.894 nan 8.230 nan 0.000 0.445 121 E N 1.717 121.760 120.200 -0.261 0.000 2.156 121 E HA 0.650 4.994 4.350 -0.010 0.000 0.279 121 E C 0.312 176.849 176.600 -0.106 0.000 0.965 121 E CA 0.492 56.801 56.400 -0.152 0.000 0.789 121 E CB 0.837 30.472 29.700 -0.108 0.000 1.098 121 E HN 1.504 nan 8.360 nan 0.000 0.397 122 K N 0.000 120.362 120.400 -0.064 0.000 2.780 122 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 122 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 122 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543