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 1y4q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FAESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 H N 1.943 120.984 119.070 -0.049 0.000 2.452 2 H HA 0.560 5.117 4.556 0.002 0.000 0.240 2 H C -1.397 173.903 175.328 -0.047 0.000 1.498 2 H CA -0.032 55.990 56.048 -0.042 0.000 1.142 2 H CB 0.246 29.988 29.762 -0.032 0.000 1.599 2 H HN 0.403 nan 8.280 nan 0.000 0.527 3 L N 1.667 122.734 121.223 -0.260 0.000 2.309 3 L HA 0.215 4.556 4.340 0.002 0.000 0.282 3 L C 0.607 177.296 176.870 -0.302 0.000 1.036 3 L CA -0.528 54.154 54.840 -0.264 0.000 0.806 3 L CB 1.889 43.843 42.059 -0.176 0.000 1.220 3 L HN 0.247 nan 8.230 nan 0.000 0.429 4 T N 4.228 118.614 114.554 -0.280 0.000 2.907 4 T HA 0.116 4.467 4.350 0.002 0.000 0.298 4 T C -1.628 172.989 174.700 -0.137 0.000 1.017 4 T CA -1.015 60.962 62.100 -0.205 0.000 1.118 4 T CB 1.367 70.137 68.868 -0.163 0.000 0.948 4 T HN 0.411 nan 8.240 nan 0.000 0.531 5 P HA -0.147 nan 4.420 nan 0.000 0.217 5 P C 1.115 178.371 177.300 -0.073 0.000 1.151 5 P CA 1.177 64.229 63.100 -0.080 0.000 0.849 5 P CB 0.233 31.897 31.700 -0.060 0.000 0.787 6 E N -0.387 119.771 120.200 -0.070 0.000 2.106 6 E HA -0.156 4.195 4.350 0.002 0.000 0.192 6 E C 1.981 178.541 176.600 -0.068 0.000 0.984 6 E CA 1.076 57.441 56.400 -0.058 0.000 0.806 6 E CB -0.701 28.969 29.700 -0.050 0.000 0.750 6 E HN 0.439 nan 8.360 nan 0.000 0.458 7 E N 0.616 120.761 120.200 -0.092 0.000 2.107 7 E HA -0.107 4.244 4.350 0.002 0.000 0.191 7 E C 1.851 178.376 176.600 -0.125 0.000 0.982 7 E CA 0.700 57.035 56.400 -0.107 0.000 0.809 7 E CB -0.017 29.606 29.700 -0.128 0.000 0.756 7 E HN 0.191 nan 8.360 nan 0.000 0.459 8 K N 0.818 121.144 120.400 -0.123 0.000 2.026 8 K HA -0.133 4.188 4.320 0.002 0.000 0.208 8 K C 2.521 179.065 176.600 -0.094 0.000 1.048 8 K CA 1.603 57.815 56.287 -0.124 0.000 0.929 8 K CB -0.267 32.167 32.500 -0.109 0.000 0.713 8 K HN 0.050 nan 8.250 nan 0.000 0.439 9 S N 0.984 116.644 115.700 -0.066 0.000 2.402 9 S HA -0.089 4.382 4.470 0.002 0.000 0.229 9 S C 2.251 176.842 174.600 -0.015 0.000 1.021 9 S CA 0.969 59.148 58.200 -0.035 0.000 0.974 9 S CB -0.135 63.049 63.200 -0.027 0.000 0.800 9 S HN 0.294 nan 8.310 nan 0.000 0.484 10 A N 1.432 124.238 122.820 -0.024 0.000 1.873 10 A HA 0.124 4.445 4.320 0.002 0.000 0.215 10 A C 2.419 180.039 177.584 0.060 0.000 1.186 10 A CA 1.511 53.555 52.037 0.012 0.000 0.616 10 A CB -1.180 17.819 19.000 -0.002 0.000 0.823 10 A HN 0.453 nan 8.150 nan 0.000 0.442 11 V N -0.580 119.302 119.914 -0.054 0.000 2.220 11 V HA -0.279 3.842 4.120 0.002 0.000 0.246 11 V C 2.732 178.881 176.094 0.092 0.000 1.049 11 V CA 2.644 64.834 62.300 -0.184 0.000 1.003 11 V CB -1.322 30.230 31.823 -0.450 0.000 0.634 11 V HN 0.592 nan 8.190 nan 0.000 0.444 12 T N -0.101 114.468 114.554 0.025 0.000 2.653 12 T HA -0.272 4.079 4.350 0.002 0.000 0.268 12 T C 1.879 176.677 174.700 0.164 0.000 1.035 12 T CA 2.045 64.196 62.100 0.086 0.000 1.154 12 T CB -0.414 68.459 68.868 0.009 0.000 0.862 12 T HN 0.594 nan 8.240 nan 0.000 0.441 13 A N 0.832 123.723 122.820 0.118 0.000 2.014 13 A HA 0.108 4.429 4.320 0.002 0.000 0.218 13 A C 2.212 179.860 177.584 0.106 0.000 1.163 13 A CA 0.805 52.903 52.037 0.101 0.000 0.652 13 A CB -0.479 18.556 19.000 0.059 0.000 0.808 13 A HN 0.458 nan 8.150 nan 0.000 0.449 14 L N -1.354 119.955 121.223 0.144 0.000 2.095 14 L HA -0.046 4.295 4.340 0.002 0.000 0.204 14 L C 2.103 179.013 176.870 0.067 0.000 1.080 14 L CA 1.499 56.332 54.840 -0.011 0.000 0.759 14 L CB -1.080 40.986 42.059 0.012 0.000 0.914 14 L HN 0.749 nan 8.230 nan 0.000 0.439 15 W N 1.193 122.554 121.300 0.101 0.000 2.342 15 W HA -0.202 4.459 4.660 0.001 0.000 0.297 15 W C 1.925 178.516 176.519 0.120 0.000 1.213 15 W CA 1.449 58.887 57.345 0.155 0.000 1.251 15 W CB -0.249 29.333 29.460 0.204 0.000 1.136 15 W HN 0.354 nan 8.180 nan 0.000 0.526 16 G N 0.533 109.438 108.800 0.176 0.000 2.450 16 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 16 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 16 G C 1.457 176.371 174.900 0.024 0.000 1.130 16 G CA 0.744 45.897 45.100 0.088 0.000 0.760 16 G HN 0.249 nan 8.290 nan 0.000 0.557 17 K N -0.185 120.243 120.400 0.046 0.000 2.444 17 K HA 0.223 4.544 4.320 0.002 0.000 0.193 17 K C -0.023 176.656 176.600 0.132 0.000 1.024 17 K CA -0.295 56.070 56.287 0.130 0.000 1.077 17 K CB 0.813 33.490 32.500 0.295 0.000 0.833 17 K HN 0.141 nan 8.250 nan 0.000 0.517 18 V N 2.449 122.307 119.914 -0.093 0.000 2.509 18 V HA 0.055 4.176 4.120 0.002 0.000 0.284 18 V C 0.135 176.063 176.094 -0.276 0.000 1.047 18 V CA -0.910 61.230 62.300 -0.268 0.000 0.952 18 V CB 1.291 32.623 31.823 -0.819 0.000 0.988 18 V HN 0.216 nan 8.190 nan 0.000 0.469 19 N N 4.099 122.669 118.700 -0.216 0.000 2.500 19 N HA 0.144 4.885 4.740 0.002 0.000 0.236 19 N C 0.659 176.064 175.510 -0.175 0.000 1.022 19 N CA -0.101 52.858 53.050 -0.151 0.000 0.935 19 N CB 1.647 40.075 38.487 -0.099 0.000 1.147 19 N HN 0.386 nan 8.380 nan 0.000 0.512 20 V N 3.044 122.867 119.914 -0.152 0.000 2.594 20 V HA -0.210 3.911 4.120 0.002 0.000 0.253 20 V C 1.271 177.339 176.094 -0.044 0.000 1.069 20 V CA 1.568 63.814 62.300 -0.090 0.000 1.082 20 V CB -0.358 31.470 31.823 0.007 0.000 0.680 20 V HN 0.549 nan 8.190 nan 0.000 0.469 21 D N 0.067 120.445 120.400 -0.037 0.000 2.084 21 D HA -0.151 4.490 4.640 0.002 0.000 0.194 21 D C 2.274 178.562 176.300 -0.020 0.000 0.990 21 D CA 1.487 55.477 54.000 -0.016 0.000 0.826 21 D CB -0.157 40.636 40.800 -0.012 0.000 0.971 21 D HN 0.520 nan 8.370 nan 0.000 0.453 22 E N 0.045 120.224 120.200 -0.034 0.000 2.046 22 E HA -0.073 4.278 4.350 0.002 0.000 0.190 22 E C 2.269 178.844 176.600 -0.041 0.000 0.982 22 E CA 0.571 56.961 56.400 -0.016 0.000 0.800 22 E CB 0.079 29.782 29.700 0.005 0.000 0.756 22 E HN 0.077 nan 8.360 nan 0.000 0.449 23 V N 1.012 120.847 119.914 -0.132 0.000 2.427 23 V HA -0.159 3.962 4.120 0.002 0.000 0.248 23 V C 2.324 178.356 176.094 -0.103 0.000 1.051 23 V CA 1.872 64.046 62.300 -0.210 0.000 1.048 23 V CB -0.864 30.753 31.823 -0.344 0.000 0.666 23 V HN 0.377 nan 8.190 nan 0.000 0.456 24 G N 0.242 109.009 108.800 -0.056 0.000 2.404 24 G HA2 -0.130 3.831 3.960 0.002 0.000 0.215 24 G HA3 -0.130 3.831 3.960 0.002 0.000 0.215 24 G C 1.625 176.526 174.900 0.000 0.000 1.174 24 G CA 0.902 45.990 45.100 -0.019 0.000 0.780 24 G HN 0.565 nan 8.290 nan 0.000 0.537 25 G N 0.098 108.904 108.800 0.010 0.000 2.402 25 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 25 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 25 G C 1.574 176.496 174.900 0.036 0.000 1.162 25 G CA 1.035 46.156 45.100 0.034 0.000 0.777 25 G HN 0.484 nan 8.290 nan 0.000 0.539 26 E N 0.207 120.423 120.200 0.026 0.000 2.072 26 E HA -0.022 4.329 4.350 0.002 0.000 0.191 26 E C 2.905 179.515 176.600 0.016 0.000 0.985 26 E CA 0.701 57.122 56.400 0.035 0.000 0.801 26 E CB -0.101 29.647 29.700 0.080 0.000 0.750 26 E HN 0.358 nan 8.360 nan 0.000 0.452 27 A N 1.012 123.829 122.820 -0.006 0.000 1.858 27 A HA -0.183 4.138 4.320 0.002 0.000 0.216 27 A C 2.118 179.708 177.584 0.011 0.000 1.190 27 A CA 1.108 53.136 52.037 -0.015 0.000 0.617 27 A CB -0.664 18.305 19.000 -0.052 0.000 0.827 27 A HN 0.282 nan 8.150 nan 0.000 0.443 28 L N -0.081 121.160 121.223 0.029 0.000 2.046 28 L HA -0.013 4.328 4.340 0.002 0.000 0.208 28 L C 2.453 179.364 176.870 0.069 0.000 1.077 28 L CA 2.122 57.003 54.840 0.068 0.000 0.747 28 L CB -0.799 41.329 42.059 0.116 0.000 0.896 28 L HN 0.341 nan 8.230 nan 0.000 0.432 29 G N -1.235 107.599 108.800 0.058 0.000 2.402 29 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 29 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 29 G C 1.757 176.662 174.900 0.009 0.000 1.162 29 G CA 0.554 45.681 45.100 0.044 0.000 0.777 29 G HN 0.318 nan 8.290 nan 0.000 0.539 30 R N -0.583 119.915 120.500 -0.002 0.000 2.096 30 R HA -0.005 4.336 4.340 0.002 0.000 0.235 30 R C 2.496 178.772 176.300 -0.040 0.000 1.127 30 R CA 1.075 57.154 56.100 -0.036 0.000 0.968 30 R CB -0.476 29.801 30.300 -0.039 0.000 0.861 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 L N 1.114 122.344 121.223 0.011 0.000 1.989 31 L HA -0.193 4.148 4.340 0.002 0.000 0.211 31 L C 1.978 178.840 176.870 -0.013 0.000 1.071 31 L CA 1.722 56.594 54.840 0.054 0.000 0.749 31 L CB -0.307 41.788 42.059 0.060 0.000 0.890 31 L HN 0.161 nan 8.230 nan 0.000 0.431 32 L N -1.588 119.623 121.223 -0.020 0.000 2.191 32 L HA -0.178 4.163 4.340 0.002 0.000 0.212 32 L C 2.236 179.057 176.870 -0.081 0.000 1.103 32 L CA 0.767 55.582 54.840 -0.042 0.000 0.769 32 L CB -0.507 41.552 42.059 -0.000 0.000 0.908 32 L HN 0.216 nan 8.230 nan 0.000 0.438 33 V N -1.380 118.476 119.914 -0.096 0.000 2.575 33 V HA -0.105 4.016 4.120 0.002 0.000 0.242 33 V C 2.260 178.228 176.094 -0.211 0.000 1.045 33 V CA 0.768 62.996 62.300 -0.119 0.000 1.065 33 V CB 0.531 32.301 31.823 -0.088 0.000 0.717 33 V HN 0.123 nan 8.190 nan 0.000 0.467 34 V N -1.207 118.508 119.914 -0.332 0.000 2.379 34 V HA -0.113 4.008 4.120 0.002 0.000 0.245 34 V C 0.880 176.428 176.094 -0.909 0.000 1.044 34 V CA 1.353 63.276 62.300 -0.628 0.000 1.036 34 V CB -0.570 30.774 31.823 -0.797 0.000 0.664 34 V HN 0.608 nan 8.190 nan 0.000 0.453 35 Y N 0.327 120.376 120.300 -0.417 0.000 2.836 35 Y HA 0.398 4.949 4.550 0.001 0.000 0.359 35 Y C -1.610 173.803 175.900 -0.811 0.000 1.060 35 Y CA -3.076 54.442 58.100 -0.969 0.000 1.161 35 Y CB -0.005 37.712 38.460 -1.238 0.000 1.225 35 Y HN 0.164 nan 8.280 nan 0.000 0.621 36 P HA -0.244 nan 4.420 nan 0.000 0.218 36 P C 1.180 178.478 177.300 -0.003 0.000 1.150 36 P CA 1.913 64.964 63.100 -0.082 0.000 0.841 36 P CB -0.088 31.643 31.700 0.050 0.000 0.784 37 W N 0.546 121.879 121.300 0.055 0.000 2.525 37 W HA -0.040 4.621 4.660 0.001 0.000 0.259 37 W C 1.562 178.082 176.519 0.001 0.000 1.253 37 W CA 1.341 58.691 57.345 0.009 0.000 1.262 37 W CB -2.391 27.075 29.460 0.009 0.000 1.122 37 W HN -0.046 nan 8.180 nan 0.000 0.607 38 T N -1.515 112.929 114.554 -0.183 0.000 3.072 38 T HA -0.125 4.227 4.350 0.002 0.000 0.266 38 T C 1.423 176.158 174.700 0.058 0.000 1.127 38 T CA 1.233 63.341 62.100 0.013 0.000 1.107 38 T CB -0.491 68.349 68.868 -0.048 0.000 0.910 38 T HN 0.471 nan 8.240 nan 0.000 0.513 39 Q N 1.043 120.825 119.800 -0.030 0.000 2.488 39 Q HA -0.003 4.338 4.340 0.002 0.000 0.211 39 Q C 2.437 178.362 176.000 -0.126 0.000 0.967 39 Q CA 0.608 56.376 55.803 -0.058 0.000 0.926 39 Q CB -0.277 28.434 28.738 -0.046 0.000 0.992 39 Q HN 0.744 nan 8.270 nan 0.000 0.506 40 R N -0.026 120.335 120.500 -0.231 0.000 2.241 40 R HA -0.114 4.227 4.340 0.002 0.000 0.224 40 R C 0.778 176.803 176.300 -0.459 0.000 1.101 40 R CA 1.250 57.116 56.100 -0.389 0.000 0.995 40 R CB -0.269 29.686 30.300 -0.575 0.000 0.870 40 R HN 0.229 nan 8.270 nan 0.000 0.463 41 F N 0.582 120.475 119.950 -0.094 0.000 2.749 41 F HA 0.369 4.897 4.527 0.002 0.000 0.300 41 F C 1.332 176.958 175.800 -0.290 0.000 1.103 41 F CA 0.022 57.943 58.000 -0.132 0.000 1.342 41 F CB 0.633 39.580 39.000 -0.089 0.000 1.098 41 F HN 0.063 nan 8.300 nan 0.000 0.586 42 A N 0.080 122.748 122.820 -0.253 0.000 3.113 42 A HA 0.340 4.661 4.320 0.002 0.000 0.307 42 A C 1.211 178.609 177.584 -0.310 0.000 1.025 42 A CA -0.249 51.399 52.037 -0.648 0.000 1.012 42 A CB -0.250 18.231 19.000 -0.865 0.000 1.085 42 A HN 0.031 nan 8.150 nan 0.000 0.519 43 E N 0.323 120.442 120.200 -0.135 0.000 2.112 43 E HA -0.117 4.234 4.350 0.002 0.000 0.190 43 E C 2.112 178.745 176.600 0.056 0.000 0.979 43 E CA 1.491 57.872 56.400 -0.032 0.000 0.814 43 E CB -0.202 29.484 29.700 -0.024 0.000 0.762 43 E HN 0.744 nan 8.360 nan 0.000 0.460 44 S N -0.129 115.636 115.700 0.109 0.000 2.547 44 S HA 0.005 4.476 4.470 0.002 0.000 0.235 44 S C 1.791 176.601 174.600 0.350 0.000 0.980 44 S CA 0.238 58.560 58.200 0.203 0.000 0.941 44 S CB -0.682 62.642 63.200 0.206 0.000 0.763 44 S HN 0.198 nan 8.310 nan 0.000 0.532 45 F N 1.992 121.945 119.950 0.005 0.000 2.456 45 F HA 0.310 4.839 4.527 0.002 0.000 0.298 45 F C 2.023 177.829 175.800 0.010 0.000 1.104 45 F CA 0.115 58.120 58.000 0.008 0.000 1.435 45 F CB 0.003 39.009 39.000 0.010 0.000 1.078 45 F HN 0.604 nan 8.300 nan 0.000 0.546 46 G N 0.396 109.314 108.800 0.196 0.000 2.395 46 G HA2 -0.223 3.738 3.960 0.002 0.000 0.201 46 G HA3 -0.223 3.738 3.960 0.002 0.000 0.201 46 G C -1.522 173.428 174.900 0.082 0.000 1.206 46 G CA -0.429 44.736 45.100 0.108 0.000 1.210 46 G HN 0.108 nan 8.290 nan 0.000 0.557 47 D N 1.164 121.603 120.400 0.064 0.000 2.336 47 D HA 0.542 5.183 4.640 0.002 0.000 0.249 47 D C 0.973 177.303 176.300 0.050 0.000 1.213 47 D CA -0.096 53.931 54.000 0.045 0.000 0.870 47 D CB 0.240 41.059 40.800 0.032 0.000 1.076 47 D HN 0.504 nan 8.370 nan 0.000 0.483 48 L N 2.805 124.052 121.223 0.040 0.000 3.289 48 L HA 0.226 4.567 4.340 0.002 0.000 0.291 48 L C 1.486 178.366 176.870 0.016 0.000 1.279 48 L CA -0.320 54.540 54.840 0.033 0.000 1.025 48 L CB 0.433 42.513 42.059 0.034 0.000 1.413 48 L HN 0.212 nan 8.230 nan 0.000 0.593 49 S N -0.264 115.446 115.700 0.016 0.000 2.447 49 S HA -0.030 4.441 4.470 0.002 0.000 0.233 49 S C 1.039 175.642 174.600 0.004 0.000 1.006 49 S CA 1.257 59.462 58.200 0.009 0.000 0.957 49 S CB -0.197 63.009 63.200 0.010 0.000 0.773 49 S HN 0.696 nan 8.310 nan 0.000 0.507 50 T N -2.651 111.905 114.554 0.004 0.000 2.883 50 T HA 0.437 4.788 4.350 0.002 0.000 0.301 50 T C -2.825 171.873 174.700 -0.004 0.000 1.158 50 T CA -1.872 60.227 62.100 -0.002 0.000 1.007 50 T CB 1.716 70.584 68.868 -0.001 0.000 1.186 50 T HN -0.322 nan 8.240 nan 0.000 0.499 51 P HA -0.158 nan 4.420 nan 0.000 0.214 51 P C 1.176 178.472 177.300 -0.007 0.000 1.169 51 P CA 1.567 64.656 63.100 -0.018 0.000 0.908 51 P CB -0.053 31.631 31.700 -0.026 0.000 0.791 52 D N -0.371 120.026 120.400 -0.005 0.000 2.133 52 D HA -0.187 4.454 4.640 0.002 0.000 0.195 52 D C 1.875 178.180 176.300 0.008 0.000 0.997 52 D CA 1.783 55.783 54.000 0.000 0.000 0.840 52 D CB -0.814 39.985 40.800 -0.002 0.000 0.947 52 D HN 0.166 nan 8.370 nan 0.000 0.452 53 A N 0.757 123.584 122.820 0.011 0.000 2.067 53 A HA -0.017 4.304 4.320 0.002 0.000 0.219 53 A C 2.519 180.122 177.584 0.032 0.000 1.158 53 A CA 0.714 52.763 52.037 0.020 0.000 0.661 53 A CB -0.290 18.722 19.000 0.019 0.000 0.801 53 A HN 0.153 nan 8.150 nan 0.000 0.452 54 V N -0.355 119.576 119.914 0.029 0.000 2.374 54 V HA -0.154 3.967 4.120 0.002 0.000 0.241 54 V C 2.512 178.634 176.094 0.047 0.000 1.034 54 V CA 1.555 63.882 62.300 0.044 0.000 1.037 54 V CB -0.566 31.274 31.823 0.029 0.000 0.682 54 V HN 0.461 nan 8.190 nan 0.000 0.463 55 M N 0.806 120.423 119.600 0.028 0.000 2.267 55 M HA -0.062 4.419 4.480 0.002 0.000 0.263 55 M C 2.103 178.420 176.300 0.027 0.000 1.063 55 M CA 1.933 57.248 55.300 0.025 0.000 1.090 55 M CB -1.655 30.952 32.600 0.011 0.000 1.392 55 M HN 0.449 nan 8.290 nan 0.000 0.422 56 G N -0.078 108.737 108.800 0.025 0.000 2.603 56 G HA2 -0.099 3.862 3.960 0.002 0.000 0.214 56 G HA3 -0.099 3.862 3.960 0.002 0.000 0.214 56 G C 0.770 175.685 174.900 0.025 0.000 1.140 56 G CA -0.231 44.881 45.100 0.020 0.000 0.800 56 G HN 0.428 nan 8.290 nan 0.000 0.533 57 N N 1.804 120.528 118.700 0.040 0.000 2.434 57 N HA 0.047 4.788 4.740 0.002 0.000 0.268 57 N C -1.047 174.483 175.510 0.034 0.000 1.256 57 N CA -1.311 51.767 53.050 0.045 0.000 0.914 57 N CB 1.865 40.402 38.487 0.083 0.000 1.088 57 N HN 0.050 nan 8.380 nan 0.000 0.478 58 P HA -0.113 nan 4.420 nan 0.000 0.221 58 P C 0.834 178.097 177.300 -0.061 0.000 1.150 58 P CA 1.093 64.181 63.100 -0.019 0.000 0.800 58 P CB 0.482 32.165 31.700 -0.028 0.000 0.787 59 K N -0.254 120.070 120.400 -0.128 0.000 2.148 59 K HA -0.035 4.286 4.320 0.002 0.000 0.204 59 K C 2.081 178.519 176.600 -0.270 0.000 1.050 59 K CA 0.832 56.891 56.287 -0.379 0.000 0.942 59 K CB -0.372 31.698 32.500 -0.716 0.000 0.724 59 K HN -0.014 nan 8.250 nan 0.000 0.446 60 V N 1.250 121.200 119.914 0.060 0.000 2.307 60 V HA -0.233 3.888 4.120 0.002 0.000 0.245 60 V C 1.914 178.125 176.094 0.194 0.000 1.045 60 V CA 1.700 64.177 62.300 0.296 0.000 1.024 60 V CB -0.229 31.755 31.823 0.267 0.000 0.651 60 V HN 0.219 nan 8.190 nan 0.000 0.449 61 K N 0.439 120.898 120.400 0.098 0.000 2.057 61 K HA -0.095 4.226 4.320 0.002 0.000 0.207 61 K C 2.133 178.769 176.600 0.061 0.000 1.049 61 K CA 1.601 57.928 56.287 0.066 0.000 0.931 61 K CB -0.530 31.991 32.500 0.035 0.000 0.714 61 K HN 0.482 nan 8.250 nan 0.000 0.440 62 A N -0.243 122.604 122.820 0.045 0.000 1.970 62 A HA -0.136 4.185 4.320 0.002 0.000 0.216 62 A C 1.915 179.557 177.584 0.096 0.000 1.170 62 A CA 1.439 53.499 52.037 0.038 0.000 0.645 62 A CB -0.564 18.431 19.000 -0.008 0.000 0.816 62 A HN 0.379 nan 8.150 nan 0.000 0.447 63 H N -0.204 118.897 119.070 0.052 0.000 2.395 63 H HA 0.053 4.610 4.556 0.002 0.000 0.299 63 H C 2.114 177.524 175.328 0.138 0.000 1.070 63 H CA 1.517 57.651 56.048 0.143 0.000 1.356 63 H CB -0.458 29.508 29.762 0.339 0.000 1.401 63 H HN 0.316 nan 8.280 nan 0.000 0.524 64 G N 0.614 109.466 108.800 0.086 0.000 2.422 64 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 64 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 64 G C 1.741 176.636 174.900 -0.009 0.000 1.146 64 G CA 0.626 45.736 45.100 0.017 0.000 0.769 64 G HN 0.330 nan 8.290 nan 0.000 0.547 65 K N 0.627 121.035 120.400 0.014 0.000 2.155 65 K HA -0.004 4.317 4.320 0.002 0.000 0.203 65 K C 2.360 178.979 176.600 0.032 0.000 1.052 65 K CA 1.132 57.435 56.287 0.026 0.000 0.948 65 K CB -0.138 32.380 32.500 0.029 0.000 0.728 65 K HN 0.321 nan 8.250 nan 0.000 0.448 66 K N 0.283 120.686 120.400 0.004 0.000 2.062 66 K HA -0.059 4.262 4.320 0.002 0.000 0.205 66 K C 1.986 178.590 176.600 0.007 0.000 1.051 66 K CA 0.843 57.138 56.287 0.013 0.000 0.941 66 K CB 0.132 32.643 32.500 0.018 0.000 0.719 66 K HN -0.103 nan 8.250 nan 0.000 0.440 67 V N 1.447 121.312 119.914 -0.083 0.000 2.270 67 V HA -0.238 3.883 4.120 0.002 0.000 0.245 67 V C 2.262 178.408 176.094 0.086 0.000 1.043 67 V CA 1.408 63.684 62.300 -0.039 0.000 1.014 67 V CB -0.320 31.410 31.823 -0.154 0.000 0.645 67 V HN 0.397 nan 8.190 nan 0.000 0.447 68 L N 0.262 121.539 121.223 0.090 0.000 2.275 68 L HA -0.072 4.269 4.340 0.002 0.000 0.215 68 L C 2.433 179.498 176.870 0.326 0.000 1.119 68 L CA 1.770 56.736 54.840 0.210 0.000 0.790 68 L CB -1.475 40.669 42.059 0.141 0.000 0.919 68 L HN 0.500 nan 8.230 nan 0.000 0.443 69 G N -0.171 108.755 108.800 0.210 0.000 2.524 69 G HA2 -0.289 3.672 3.960 0.002 0.000 0.215 69 G HA3 -0.289 3.672 3.960 0.002 0.000 0.215 69 G C 1.740 176.776 174.900 0.227 0.000 1.239 69 G CA 0.937 46.156 45.100 0.199 0.000 0.798 69 G HN 0.459 nan 8.290 nan 0.000 0.557 70 A N 0.184 123.127 122.820 0.204 0.000 1.948 70 A HA -0.044 4.277 4.320 0.002 0.000 0.220 70 A C 2.214 179.995 177.584 0.328 0.000 1.177 70 A CA 1.873 54.047 52.037 0.228 0.000 0.636 70 A CB -0.598 18.549 19.000 0.246 0.000 0.815 70 A HN 0.488 nan 8.150 nan 0.000 0.449 71 F N 0.500 120.558 119.950 0.179 0.000 2.075 71 F HA -0.143 4.385 4.527 0.002 0.000 0.297 71 F C 2.687 178.550 175.800 0.105 0.000 1.113 71 F CA 1.924 60.010 58.000 0.143 0.000 1.218 71 F CB -0.526 38.509 39.000 0.058 0.000 0.984 71 F HN 0.211 nan 8.300 nan 0.000 0.472 72 S N 0.166 116.104 115.700 0.397 0.000 2.374 72 S HA -0.249 4.222 4.470 0.002 0.000 0.227 72 S C 1.661 176.321 174.600 0.101 0.000 1.037 72 S CA 1.984 60.382 58.200 0.330 0.000 1.024 72 S CB -0.622 62.942 63.200 0.608 0.000 0.861 72 S HN 0.523 nan 8.310 nan 0.000 0.456 73 D N 0.250 120.711 120.400 0.101 0.000 2.219 73 D HA 0.025 4.666 4.640 0.002 0.000 0.205 73 D C 1.974 178.259 176.300 -0.025 0.000 0.970 73 D CA 1.012 55.040 54.000 0.047 0.000 0.851 73 D CB -0.872 39.944 40.800 0.026 0.000 0.943 73 D HN 0.524 nan 8.370 nan 0.000 0.488 74 G N 0.486 109.216 108.800 -0.115 0.000 2.471 74 G HA2 -0.135 3.826 3.960 0.002 0.000 0.219 74 G HA3 -0.135 3.826 3.960 0.002 0.000 0.219 74 G C 1.524 176.322 174.900 -0.169 0.000 1.125 74 G CA -0.014 44.968 45.100 -0.198 0.000 0.775 74 G HN 0.270 nan 8.290 nan 0.000 0.548 75 L N 0.468 121.530 121.223 -0.269 0.000 2.610 75 L HA 0.160 4.501 4.340 0.002 0.000 0.232 75 L C 2.673 179.440 176.870 -0.172 0.000 1.149 75 L CA 0.423 55.073 54.840 -0.316 0.000 0.872 75 L CB 0.075 41.830 42.059 -0.506 0.000 0.992 75 L HN 0.306 nan 8.230 nan 0.000 0.447 76 A N -1.680 121.097 122.820 -0.071 0.000 2.348 76 A HA 0.074 4.395 4.320 0.002 0.000 0.224 76 A C 0.429 177.765 177.584 -0.413 0.000 1.227 76 A CA 0.093 52.027 52.037 -0.171 0.000 0.885 76 A CB -0.261 18.656 19.000 -0.139 0.000 0.933 76 A HN 0.471 nan 8.150 nan 0.000 0.506 77 H N -1.594 117.375 119.070 -0.169 0.000 2.767 77 H HA 0.277 4.834 4.556 0.002 0.000 0.235 77 H C 0.582 175.818 175.328 -0.153 0.000 1.256 77 H CA -0.610 55.342 56.048 -0.161 0.000 0.957 77 H CB -0.000 29.645 29.762 -0.194 0.000 2.117 77 H HN 0.171 nan 8.280 nan 0.000 0.602 78 L N 0.506 121.686 121.223 -0.072 0.000 2.447 78 L HA -0.083 4.258 4.340 0.002 0.000 0.225 78 L C 0.749 177.575 176.870 -0.073 0.000 1.148 78 L CA 1.617 56.398 54.840 -0.098 0.000 0.808 78 L CB 0.092 42.065 42.059 -0.143 0.000 0.928 78 L HN 0.374 nan 8.230 nan 0.000 0.448 79 D N -1.421 118.943 120.400 -0.059 0.000 2.402 79 D HA 0.115 4.756 4.640 0.002 0.000 0.216 79 D C 0.047 176.326 176.300 -0.035 0.000 1.128 79 D CA 0.188 54.159 54.000 -0.049 0.000 0.833 79 D CB 0.208 40.975 40.800 -0.054 0.000 0.971 79 D HN 0.238 nan 8.370 nan 0.000 0.503 80 N N 0.545 119.228 118.700 -0.027 0.000 2.926 80 N HA 0.035 4.776 4.740 0.002 0.000 0.201 80 N C 0.513 175.999 175.510 -0.041 0.000 1.419 80 N CA 0.005 53.037 53.050 -0.031 0.000 0.838 80 N CB -0.202 38.271 38.487 -0.023 0.000 1.534 80 N HN -0.157 nan 8.380 nan 0.000 0.569 81 L N -0.008 121.203 121.223 -0.019 0.000 2.156 81 L HA 0.040 4.381 4.340 0.002 0.000 0.208 81 L C 2.117 179.033 176.870 0.077 0.000 1.095 81 L CA 0.737 55.605 54.840 0.048 0.000 0.770 81 L CB -0.161 41.967 42.059 0.115 0.000 0.914 81 L HN 0.244 nan 8.230 nan 0.000 0.439 82 K N 0.768 121.166 120.400 -0.003 0.000 2.001 82 K HA -0.144 4.177 4.320 0.002 0.000 0.214 82 K C 2.064 178.662 176.600 -0.004 0.000 1.050 82 K CA 1.732 57.993 56.287 -0.043 0.000 0.934 82 K CB -0.790 31.587 32.500 -0.205 0.000 0.718 82 K HN 0.293 nan 8.250 nan 0.000 0.443 83 G N -1.172 107.600 108.800 -0.048 0.000 2.422 83 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 83 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 83 G C 1.382 176.199 174.900 -0.139 0.000 1.140 83 G CA 1.344 46.410 45.100 -0.057 0.000 0.775 83 G HN 0.335 nan 8.290 nan 0.000 0.545 84 T N 0.546 114.945 114.554 -0.258 0.000 2.857 84 T HA 0.015 4.366 4.350 0.002 0.000 0.266 84 T C 1.527 175.859 174.700 -0.612 0.000 1.048 84 T CA 0.600 62.362 62.100 -0.564 0.000 1.139 84 T CB -0.230 68.109 68.868 -0.881 0.000 0.874 84 T HN 0.309 nan 8.240 nan 0.000 0.455 85 F N 0.647 120.540 119.950 -0.095 0.000 2.641 85 F HA 0.509 5.037 4.527 0.002 0.000 0.302 85 F C 2.077 177.873 175.800 -0.006 0.000 1.098 85 F CA -0.591 57.369 58.000 -0.067 0.000 1.318 85 F CB -0.236 38.704 39.000 -0.101 0.000 1.035 85 F HN 0.079 nan 8.300 nan 0.000 0.551 86 A N 0.358 123.253 122.820 0.124 0.000 1.859 86 A HA -0.221 4.100 4.320 0.002 0.000 0.217 86 A C 2.296 179.943 177.584 0.104 0.000 1.198 86 A CA 2.659 54.774 52.037 0.129 0.000 0.629 86 A CB -1.176 17.874 19.000 0.085 0.000 0.830 86 A HN 0.305 nan 8.150 nan 0.000 0.446 87 T N -0.237 114.357 114.554 0.066 0.000 2.788 87 T HA -0.087 4.264 4.350 0.002 0.000 0.268 87 T C 1.763 176.519 174.700 0.094 0.000 1.044 87 T CA 1.385 63.519 62.100 0.056 0.000 1.139 87 T CB -0.270 68.612 68.868 0.024 0.000 0.867 87 T HN 0.201 nan 8.240 nan 0.000 0.454 88 L N 1.041 122.352 121.223 0.148 0.000 2.093 88 L HA 0.079 4.420 4.340 0.002 0.000 0.208 88 L C 2.657 179.703 176.870 0.292 0.000 1.085 88 L CA 1.339 56.324 54.840 0.242 0.000 0.755 88 L CB -1.004 41.232 42.059 0.295 0.000 0.904 88 L HN 0.190 nan 8.230 nan 0.000 0.435 89 S N -0.869 114.955 115.700 0.207 0.000 2.368 89 S HA -0.172 4.299 4.470 0.002 0.000 0.224 89 S C 1.821 176.488 174.600 0.112 0.000 1.029 89 S CA 1.336 59.663 58.200 0.211 0.000 0.988 89 S CB -0.133 63.203 63.200 0.226 0.000 0.838 89 S HN 0.582 nan 8.310 nan 0.000 0.462 90 E N 0.628 120.868 120.200 0.065 0.000 2.077 90 E HA -0.146 4.205 4.350 0.002 0.000 0.193 90 E C 2.136 178.711 176.600 -0.042 0.000 0.989 90 E CA 1.203 57.598 56.400 -0.008 0.000 0.800 90 E CB -0.389 29.315 29.700 0.007 0.000 0.746 90 E HN 0.439 nan 8.360 nan 0.000 0.452 91 L N 1.088 122.316 121.223 0.008 0.000 2.012 91 L HA -0.203 4.138 4.340 0.002 0.000 0.210 91 L C 2.028 178.829 176.870 -0.116 0.000 1.073 91 L CA 2.062 56.873 54.840 -0.048 0.000 0.748 91 L CB -0.621 41.425 42.059 -0.021 0.000 0.891 91 L HN 0.063 nan 8.230 nan 0.000 0.431 92 H N -2.066 116.991 119.070 -0.023 0.000 2.421 92 H HA -0.155 4.402 4.556 0.002 0.000 0.298 92 H C 2.361 177.615 175.328 -0.123 0.000 1.087 92 H CA 1.851 57.932 56.048 0.055 0.000 1.330 92 H CB -0.393 29.585 29.762 0.360 0.000 1.388 92 H HN 0.568 nan 8.280 nan 0.000 0.526 93 C N 0.297 119.367 119.300 -0.384 0.000 2.587 93 C HA -0.084 4.377 4.460 0.002 0.000 0.282 93 C C 2.213 176.962 174.990 -0.402 0.000 1.277 93 C CA 0.986 59.552 59.018 -0.754 0.000 1.702 93 C CB -0.447 26.634 27.740 -1.098 0.000 2.113 93 C HN 0.563 nan 8.230 nan 0.000 0.490 94 D N 0.022 120.246 120.400 -0.294 0.000 2.224 94 D HA -0.041 4.600 4.640 0.002 0.000 0.205 94 D C 2.019 178.133 176.300 -0.311 0.000 0.965 94 D CA 1.186 55.068 54.000 -0.196 0.000 0.852 94 D CB -0.149 40.630 40.800 -0.037 0.000 0.947 94 D HN 0.478 nan 8.370 nan 0.000 0.494 95 K N -0.595 119.599 120.400 -0.343 0.000 2.325 95 K HA 0.279 4.600 4.320 0.002 0.000 0.203 95 K C 1.991 178.365 176.600 -0.377 0.000 1.128 95 K CA 0.089 56.203 56.287 -0.289 0.000 0.931 95 K CB 0.376 32.785 32.500 -0.150 0.000 1.125 95 K HN -0.039 nan 8.250 nan 0.000 0.487 96 L N 0.022 121.041 121.223 -0.339 0.000 2.375 96 L HA 0.098 4.439 4.340 0.002 0.000 0.215 96 L C -0.243 176.593 176.870 -0.057 0.000 1.108 96 L CA 0.157 54.892 54.840 -0.176 0.000 0.830 96 L CB -0.375 41.576 42.059 -0.180 0.000 0.959 96 L HN 0.386 nan 8.230 nan 0.000 0.457 97 H N -0.540 118.578 119.070 0.081 0.000 2.770 97 H HA -0.101 4.456 4.556 0.002 0.000 0.309 97 H C -0.350 175.108 175.328 0.216 0.000 1.206 97 H CA 0.161 56.297 56.048 0.146 0.000 1.147 97 H CB -2.083 27.768 29.762 0.149 0.000 1.422 97 H HN 0.068 nan 8.280 nan 0.000 0.420 98 V N 1.420 121.435 119.914 0.169 0.000 2.406 98 V HA 0.058 4.179 4.120 0.002 0.000 0.272 98 V C 0.999 177.074 176.094 -0.033 0.000 1.043 98 V CA -0.537 61.677 62.300 -0.144 0.000 0.915 98 V CB 1.793 33.458 31.823 -0.263 0.000 0.988 98 V HN 0.312 nan 8.190 nan 0.000 0.466 99 D N 7.120 127.500 120.400 -0.033 0.000 2.417 99 D HA 0.146 4.787 4.640 0.002 0.000 0.250 99 D C -1.592 174.415 176.300 -0.488 0.000 1.166 99 D CA -1.876 52.051 54.000 -0.122 0.000 0.881 99 D CB 1.789 42.608 40.800 0.031 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.467 100 P HA -0.152 nan 4.420 nan 0.000 0.222 100 P C 0.855 177.841 177.300 -0.523 0.000 1.142 100 P CA 0.856 63.480 63.100 -0.792 0.000 0.788 100 P CB 0.257 31.630 31.700 -0.546 0.000 0.767 101 E N 0.170 120.176 120.200 -0.324 0.000 2.204 101 E HA -0.185 4.166 4.350 0.002 0.000 0.195 101 E C 1.521 178.008 176.600 -0.188 0.000 0.990 101 E CA 1.427 57.721 56.400 -0.176 0.000 0.821 101 E CB -1.057 28.596 29.700 -0.079 0.000 0.750 101 E HN 0.272 nan 8.360 nan 0.000 0.477 102 N N -1.018 117.505 118.700 -0.296 0.000 2.223 102 N HA -0.137 4.604 4.740 0.002 0.000 0.185 102 N C 1.073 176.476 175.510 -0.178 0.000 1.016 102 N CA 1.195 54.094 53.050 -0.252 0.000 0.863 102 N CB -0.183 38.106 38.487 -0.329 0.000 0.983 102 N HN 0.151 nan 8.380 nan 0.000 0.429 103 F N 0.971 120.848 119.950 -0.121 0.000 2.216 103 F HA -0.018 4.510 4.527 0.002 0.000 0.300 103 F C 2.148 177.885 175.800 -0.104 0.000 1.085 103 F CA 0.828 58.747 58.000 -0.135 0.000 1.326 103 F CB -0.486 38.409 39.000 -0.175 0.000 1.027 103 F HN -0.043 nan 8.300 nan 0.000 0.497 104 R N -0.063 120.467 120.500 0.050 0.000 2.093 104 R HA 0.007 4.348 4.340 0.002 0.000 0.224 104 R C 2.220 178.494 176.300 -0.043 0.000 1.101 104 R CA 0.764 56.868 56.100 0.007 0.000 0.979 104 R CB -0.517 29.775 30.300 -0.014 0.000 0.877 104 R HN 0.273 nan 8.270 nan 0.000 0.441 105 L N 0.444 121.597 121.223 -0.117 0.000 2.017 105 L HA -0.187 4.154 4.340 0.002 0.000 0.208 105 L C 2.356 179.166 176.870 -0.100 0.000 1.073 105 L CA 0.855 55.552 54.840 -0.240 0.000 0.745 105 L CB -0.499 41.293 42.059 -0.445 0.000 0.894 105 L HN 0.192 nan 8.230 nan 0.000 0.432 106 L N 0.439 121.635 121.223 -0.045 0.000 2.012 106 L HA -0.121 4.220 4.340 0.002 0.000 0.210 106 L C 2.383 179.249 176.870 -0.008 0.000 1.073 106 L CA 2.228 57.066 54.840 -0.004 0.000 0.748 106 L CB -1.151 40.922 42.059 0.023 0.000 0.891 106 L HN 0.162 nan 8.230 nan 0.000 0.431 107 G N -0.616 108.188 108.800 0.006 0.000 2.476 107 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 107 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 107 G C 1.463 176.388 174.900 0.041 0.000 1.164 107 G CA 1.040 46.154 45.100 0.024 0.000 0.768 107 G HN 0.487 nan 8.290 nan 0.000 0.560 108 N N 0.232 118.958 118.700 0.043 0.000 2.142 108 N HA -0.081 4.660 4.740 0.002 0.000 0.186 108 N C 2.362 177.914 175.510 0.071 0.000 1.023 108 N CA 1.067 54.159 53.050 0.070 0.000 0.852 108 N CB -0.551 37.977 38.487 0.068 0.000 0.998 108 N HN 0.206 nan 8.380 nan 0.000 0.424 109 V N 1.616 121.569 119.914 0.065 0.000 2.295 109 V HA -0.195 3.926 4.120 0.002 0.000 0.246 109 V C 2.413 178.509 176.094 0.004 0.000 1.049 109 V CA 1.075 63.409 62.300 0.056 0.000 1.024 109 V CB -0.594 31.274 31.823 0.076 0.000 0.648 109 V HN 0.191 nan 8.190 nan 0.000 0.447 110 L N 0.309 121.518 121.223 -0.024 0.000 1.997 110 L HA -0.195 4.146 4.340 0.002 0.000 0.216 110 L C 2.407 179.236 176.870 -0.068 0.000 1.074 110 L CA 2.124 56.920 54.840 -0.072 0.000 0.763 110 L CB -0.796 41.182 42.059 -0.135 0.000 0.890 110 L HN 0.171 nan 8.230 nan 0.000 0.434 111 V N -1.283 118.631 119.914 -0.000 0.000 2.392 111 V HA -0.377 3.744 4.120 0.002 0.000 0.249 111 V C 2.669 178.719 176.094 -0.072 0.000 1.059 111 V CA 1.894 64.204 62.300 0.018 0.000 1.051 111 V CB -1.005 30.936 31.823 0.196 0.000 0.658 111 V HN 0.654 nan 8.190 nan 0.000 0.455 112 C N -0.901 118.394 119.300 -0.009 0.000 2.440 112 C HA -0.071 4.390 4.460 0.002 0.000 0.278 112 C C 2.764 177.738 174.990 -0.027 0.000 1.295 112 C CA 0.728 59.744 59.018 -0.003 0.000 1.738 112 C CB -0.692 27.057 27.740 0.015 0.000 1.987 112 C HN 0.446 nan 8.230 nan 0.000 0.492 113 V N 0.940 120.830 119.914 -0.040 0.000 2.307 113 V HA -0.203 3.918 4.120 0.002 0.000 0.245 113 V C 2.318 178.396 176.094 -0.026 0.000 1.045 113 V CA 1.818 64.130 62.300 0.021 0.000 1.024 113 V CB -0.564 31.235 31.823 -0.040 0.000 0.651 113 V HN 0.545 nan 8.190 nan 0.000 0.449 114 L N 0.053 121.121 121.223 -0.259 0.000 2.042 114 L HA -0.179 4.162 4.340 0.002 0.000 0.210 114 L C 2.705 179.281 176.870 -0.490 0.000 1.076 114 L CA 1.636 56.230 54.840 -0.410 0.000 0.749 114 L CB -0.810 40.804 42.059 -0.741 0.000 0.893 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -0.766 121.666 122.820 -0.647 0.000 1.930 115 A HA -0.282 4.039 4.320 0.002 0.000 0.217 115 A C 2.135 179.746 177.584 0.046 0.000 1.175 115 A CA 1.785 53.670 52.037 -0.253 0.000 0.627 115 A CB -0.770 18.240 19.000 0.017 0.000 0.815 115 A HN 0.484 nan 8.150 nan 0.000 0.443 116 H N -0.462 118.584 119.070 -0.039 0.000 2.319 116 H HA -0.167 4.390 4.556 0.002 0.000 0.299 116 H C 1.973 177.254 175.328 -0.079 0.000 1.092 116 H CA 2.326 58.362 56.048 -0.020 0.000 1.302 116 H CB -0.422 29.354 29.762 0.022 0.000 1.373 116 H HN 0.682 nan 8.280 nan 0.000 0.497 117 H N -1.742 117.167 119.070 -0.268 0.000 2.333 117 H HA -0.076 4.481 4.556 0.002 0.000 0.302 117 H C 1.518 176.542 175.328 -0.505 0.000 1.075 117 H CA 1.448 57.208 56.048 -0.481 0.000 1.348 117 H CB -0.096 29.318 29.762 -0.580 0.000 1.393 117 H HN 0.377 nan 8.280 nan 0.000 0.509 118 F N 0.361 120.305 119.950 -0.009 0.000 2.727 118 F HA 0.156 4.684 4.527 0.001 0.000 0.302 118 F C 1.988 177.818 175.800 0.051 0.000 1.097 118 F CA 0.314 58.326 58.000 0.021 0.000 1.330 118 F CB 0.115 39.151 39.000 0.060 0.000 1.084 118 F HN 0.225 nan 8.300 nan 0.000 0.578 119 G N 2.279 111.179 108.800 0.168 0.000 2.698 119 G HA2 -0.491 3.470 3.960 0.002 0.000 0.337 119 G HA3 -0.491 3.470 3.960 0.002 0.000 0.337 119 G C 1.640 176.658 174.900 0.196 0.000 1.286 119 G CA 1.247 46.431 45.100 0.139 0.000 1.000 119 G HN 0.371 nan 8.290 nan 0.000 0.547 120 K N 0.514 120.998 120.400 0.140 0.000 2.071 120 K HA -0.264 4.057 4.320 0.002 0.000 0.217 120 K C 2.130 178.819 176.600 0.149 0.000 1.054 120 K CA 2.383 58.743 56.287 0.122 0.000 0.937 120 K CB -0.608 31.945 32.500 0.089 0.000 0.719 120 K HN 0.628 nan 8.250 nan 0.000 0.454 121 E N 0.095 120.410 120.200 0.191 0.000 2.171 121 E HA -0.133 4.218 4.350 0.002 0.000 0.197 121 E C 0.122 176.839 176.600 0.196 0.000 0.997 121 E CA 0.656 57.167 56.400 0.185 0.000 0.810 121 E CB -0.099 29.745 29.700 0.239 0.000 0.738 121 E HN 0.291 nan 8.360 nan 0.000 0.467 122 F N 1.925 121.926 119.950 0.085 0.000 2.605 122 F HA 0.097 4.625 4.527 0.001 0.000 0.352 122 F C 0.227 176.062 175.800 0.059 0.000 1.236 122 F CA -0.373 57.660 58.000 0.055 0.000 1.267 122 F CB -0.308 38.745 39.000 0.088 0.000 1.632 122 F HN -0.208 nan 8.300 nan 0.000 0.639 123 T N 1.829 116.308 114.554 -0.126 0.000 2.828 123 T HA 0.266 4.617 4.350 0.002 0.000 0.290 123 T C -1.607 172.965 174.700 -0.214 0.000 1.019 123 T CA -1.664 60.370 62.100 -0.110 0.000 1.031 123 T CB 1.419 70.254 68.868 -0.055 0.000 1.001 123 T HN 0.160 nan 8.240 nan 0.000 0.531 124 P HA -0.067 nan 4.420 nan 0.000 0.216 124 P C -1.478 175.753 177.300 -0.116 0.000 1.157 124 P CA 1.497 64.538 63.100 -0.097 0.000 0.880 124 P CB -1.184 30.493 31.700 -0.038 0.000 0.791 125 P HA -0.082 nan 4.420 nan 0.000 0.217 125 P C 1.548 178.786 177.300 -0.103 0.000 1.150 125 P CA 1.019 64.072 63.100 -0.078 0.000 0.832 125 P CB -0.413 31.254 31.700 -0.055 0.000 0.787 126 V N 0.042 119.855 119.914 -0.168 0.000 2.379 126 V HA -0.226 3.895 4.120 0.002 0.000 0.245 126 V C 2.747 178.691 176.094 -0.249 0.000 1.044 126 V CA 1.748 63.945 62.300 -0.172 0.000 1.036 126 V CB -1.303 30.400 31.823 -0.200 0.000 0.664 126 V HN 0.173 nan 8.190 nan 0.000 0.453 127 Q N 0.514 119.977 119.800 -0.562 0.000 2.096 127 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 127 Q C 2.243 178.232 176.000 -0.019 0.000 0.982 127 Q CA 2.159 57.715 55.803 -0.412 0.000 0.850 127 Q CB -0.312 28.214 28.738 -0.353 0.000 0.901 127 Q HN 0.594 nan 8.270 nan 0.000 0.422 128 A N 1.005 123.797 122.820 -0.047 0.000 1.883 128 A HA -0.182 4.139 4.320 0.002 0.000 0.217 128 A C 2.336 179.925 177.584 0.009 0.000 1.186 128 A CA 2.020 54.055 52.037 -0.003 0.000 0.624 128 A CB -1.152 17.835 19.000 -0.022 0.000 0.822 128 A HN 0.607 nan 8.150 nan 0.000 0.444 129 A N -1.978 120.833 122.820 -0.015 0.000 1.930 129 A HA -0.055 4.266 4.320 0.002 0.000 0.217 129 A C 2.088 179.621 177.584 -0.086 0.000 1.175 129 A CA 1.519 53.514 52.037 -0.069 0.000 0.627 129 A CB -0.725 18.207 19.000 -0.113 0.000 0.815 129 A HN 0.592 nan 8.150 nan 0.000 0.443 130 Y N 0.164 120.486 120.300 0.037 0.000 2.314 130 Y HA -0.167 4.384 4.550 0.002 0.000 0.293 130 Y C 2.800 178.770 175.900 0.116 0.000 1.129 130 Y CA 1.657 59.831 58.100 0.124 0.000 1.201 130 Y CB 0.006 38.634 38.460 0.279 0.000 0.999 130 Y HN 0.325 nan 8.280 nan 0.000 0.541 131 Q N 0.426 120.354 119.800 0.213 0.000 2.124 131 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 131 Q C 1.930 177.982 176.000 0.087 0.000 0.977 131 Q CA 1.277 57.169 55.803 0.147 0.000 0.850 131 Q CB -0.239 28.565 28.738 0.109 0.000 0.901 131 Q HN 0.525 nan 8.270 nan 0.000 0.429 132 K N 0.095 120.522 120.400 0.045 0.000 2.097 132 K HA -0.048 4.273 4.320 0.002 0.000 0.205 132 K C 2.190 178.785 176.600 -0.009 0.000 1.050 132 K CA 0.970 57.262 56.287 0.010 0.000 0.938 132 K CB 0.065 32.553 32.500 -0.018 0.000 0.718 132 K HN 0.003 nan 8.250 nan 0.000 0.442 133 V N 1.543 121.440 119.914 -0.029 0.000 2.323 133 V HA -0.201 3.920 4.120 0.002 0.000 0.244 133 V C 2.457 178.573 176.094 0.038 0.000 1.041 133 V CA 1.673 63.938 62.300 -0.058 0.000 1.025 133 V CB -0.447 31.271 31.823 -0.175 0.000 0.656 133 V HN 0.195 nan 8.190 nan 0.000 0.451 134 V N -0.254 119.744 119.914 0.141 0.000 2.343 134 V HA -0.177 3.944 4.120 0.002 0.000 0.247 134 V C 2.521 178.662 176.094 0.079 0.000 1.051 134 V CA 2.011 64.413 62.300 0.171 0.000 1.036 134 V CB -1.531 30.401 31.823 0.182 0.000 0.654 134 V HN 0.377 nan 8.190 nan 0.000 0.451 135 A N 1.482 124.337 122.820 0.058 0.000 1.883 135 A HA 0.004 4.325 4.320 0.002 0.000 0.217 135 A C 2.460 180.049 177.584 0.007 0.000 1.186 135 A CA 2.327 54.383 52.037 0.033 0.000 0.624 135 A CB -1.672 17.348 19.000 0.033 0.000 0.822 135 A HN 0.762 nan 8.150 nan 0.000 0.444 136 G N -0.508 108.290 108.800 -0.004 0.000 2.491 136 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 136 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 136 G C 1.549 176.416 174.900 -0.055 0.000 1.180 136 G CA 1.412 46.497 45.100 -0.026 0.000 0.774 136 G HN 0.341 nan 8.290 nan 0.000 0.562 137 V N 1.610 121.475 119.914 -0.081 0.000 2.287 137 V HA -0.164 3.957 4.120 0.002 0.000 0.248 137 V C 3.360 179.290 176.094 -0.273 0.000 1.053 137 V CA 2.162 64.332 62.300 -0.216 0.000 1.027 137 V CB -0.940 30.757 31.823 -0.210 0.000 0.646 137 V HN 0.507 nan 8.190 nan 0.000 0.447 138 A N -0.081 122.659 122.820 -0.133 0.000 1.908 138 A HA -0.255 4.066 4.320 0.002 0.000 0.218 138 A C 2.137 179.695 177.584 -0.044 0.000 1.181 138 A CA 2.070 54.062 52.037 -0.074 0.000 0.627 138 A CB -0.687 18.341 19.000 0.047 0.000 0.818 138 A HN 0.609 nan 8.150 nan 0.000 0.445 139 N N 0.123 118.807 118.700 -0.027 0.000 2.084 139 N HA -0.128 4.613 4.740 0.002 0.000 0.190 139 N C 2.028 177.554 175.510 0.027 0.000 1.030 139 N CA 1.449 54.507 53.050 0.012 0.000 0.849 139 N CB -0.349 38.145 38.487 0.011 0.000 1.012 139 N HN 0.462 nan 8.380 nan 0.000 0.423 140 A N 1.580 124.386 122.820 -0.024 0.000 1.877 140 A HA -0.080 4.241 4.320 0.002 0.000 0.216 140 A C 2.372 179.978 177.584 0.037 0.000 1.186 140 A CA 0.919 52.976 52.037 0.033 0.000 0.620 140 A CB -0.837 18.221 19.000 0.097 0.000 0.822 140 A HN 0.233 nan 8.150 nan 0.000 0.443 141 L N -1.034 120.063 121.223 -0.210 0.000 2.131 141 L HA -0.174 4.167 4.340 0.002 0.000 0.210 141 L C 2.775 179.684 176.870 0.065 0.000 1.092 141 L CA 0.990 55.641 54.840 -0.314 0.000 0.759 141 L CB -0.225 41.203 42.059 -1.052 0.000 0.903 141 L HN 0.466 nan 8.230 nan 0.000 0.435 142 A N -2.116 120.786 122.820 0.136 0.000 2.178 142 A HA -0.155 4.166 4.320 0.002 0.000 0.211 142 A C 2.072 179.832 177.584 0.293 0.000 1.157 142 A CA 0.288 52.428 52.037 0.171 0.000 0.780 142 A CB -0.713 18.297 19.000 0.016 0.000 0.828 142 A HN 0.498 nan 8.150 nan 0.000 0.476 143 H N 0.775 119.951 119.070 0.177 0.000 2.353 143 H HA -0.116 4.441 4.556 0.002 0.000 0.298 143 H C 0.724 176.174 175.328 0.203 0.000 1.103 143 H CA 1.746 57.886 56.048 0.154 0.000 1.293 143 H CB 0.162 29.985 29.762 0.103 0.000 1.372 143 H HN 0.248 nan 8.280 nan 0.000 0.501 144 K N 0.535 120.969 120.400 0.056 0.000 2.458 144 K HA 0.001 4.322 4.320 0.002 0.000 0.194 144 K C -0.249 176.451 176.600 0.167 0.000 1.024 144 K CA -0.134 56.146 56.287 -0.012 0.000 1.108 144 K CB -0.234 32.278 32.500 0.020 0.000 0.846 144 K HN 0.344 nan 8.250 nan 0.000 0.518 145 Y N 1.639 121.992 120.300 0.088 0.000 2.497 145 Y HA -0.057 4.495 4.550 0.002 0.000 0.334 145 Y C 1.153 177.125 175.900 0.119 0.000 1.199 145 Y CA 0.138 58.295 58.100 0.095 0.000 1.425 145 Y CB 0.429 38.923 38.460 0.056 0.000 1.291 145 Y HN 0.277 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496