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 1wo8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKALALIAHD AKKDEMVAFC LRHKDVLARY PLLATGTTGA RIQEATGLAV DATA SEQUENCE ERVLSGPLGG DLQIGARVAE GKVLAVVFLQ DPLTAKPHEP DVQALMRVCN DATA SEQUENCE VHGVPLATNL VAAEALIAWI RKG 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 2.338 122.787 120.400 0.082 0.000 2.469 2 K HA 0.513 4.832 4.320 -0.001 0.000 0.274 2 K C -0.014 176.670 176.600 0.139 0.000 0.983 2 K CA 0.340 56.685 56.287 0.097 0.000 0.974 2 K CB 0.729 33.291 32.500 0.104 0.000 0.913 2 K HN 0.628 nan 8.250 nan 0.000 0.493 3 A N 2.763 125.642 122.820 0.099 0.000 2.256 3 A HA 0.571 4.890 4.320 -0.001 0.000 0.318 3 A C -0.587 177.040 177.584 0.072 0.000 1.103 3 A CA -0.790 51.308 52.037 0.102 0.000 0.860 3 A CB 0.538 19.574 19.000 0.060 0.000 1.182 3 A HN 0.610 nan 8.150 nan 0.000 0.501 4 L N 0.923 122.179 121.223 0.054 0.000 2.305 4 L HA 0.585 4.924 4.340 -0.001 0.000 0.284 4 L C 0.346 177.224 176.870 0.013 0.000 1.013 4 L CA -0.508 54.337 54.840 0.008 0.000 0.819 4 L CB 1.573 43.612 42.059 -0.034 0.000 1.227 4 L HN 0.765 nan 8.230 nan 0.000 0.417 5 A N 5.582 128.401 122.820 -0.002 0.000 2.301 5 A HA 0.785 5.104 4.320 -0.001 0.000 0.298 5 A C -0.585 176.975 177.584 -0.040 0.000 1.185 5 A CA -0.375 51.647 52.037 -0.026 0.000 0.830 5 A CB 0.509 19.484 19.000 -0.041 0.000 1.112 5 A HN 0.696 nan 8.150 nan 0.000 0.508 6 L N 3.611 124.802 121.223 -0.054 0.000 2.349 6 L HA 0.591 4.930 4.340 -0.001 0.000 0.278 6 L C -0.873 175.917 176.870 -0.134 0.000 0.996 6 L CA -0.069 54.734 54.840 -0.061 0.000 0.825 6 L CB 1.330 43.390 42.059 0.003 0.000 1.243 6 L HN 0.586 nan 8.230 nan 0.000 0.412 7 I N 2.602 123.044 120.570 -0.213 0.000 2.582 7 I HA 0.786 4.955 4.170 -0.001 0.000 0.292 7 I C -0.475 175.511 176.117 -0.218 0.000 1.066 7 I CA -0.633 60.450 61.300 -0.362 0.000 1.053 7 I CB 2.354 39.795 38.000 -0.931 0.000 1.241 7 I HN 0.645 nan 8.210 nan 0.000 0.421 8 A N 4.255 127.007 122.820 -0.113 0.000 2.408 8 A HA 0.572 4.891 4.320 -0.001 0.000 0.295 8 A C -1.095 176.576 177.584 0.144 0.000 1.040 8 A CA -0.458 51.594 52.037 0.025 0.000 0.707 8 A CB 0.664 19.682 19.000 0.030 0.000 1.235 8 A HN 0.839 nan 8.150 nan 0.000 0.418 9 H N 1.114 120.299 119.070 0.191 0.000 2.690 9 H HA 0.039 4.594 4.556 -0.002 0.000 0.365 9 H C 0.351 175.739 175.328 0.100 0.000 1.142 9 H CA -0.475 55.678 56.048 0.174 0.000 1.417 9 H CB 1.021 30.894 29.762 0.185 0.000 1.446 9 H HN 0.765 nan 8.280 nan 0.000 0.599 10 D N 2.150 122.674 120.400 0.206 0.000 2.157 10 D HA -0.233 4.406 4.640 -0.001 0.000 0.191 10 D C 1.990 178.348 176.300 0.096 0.000 1.004 10 D CA 1.781 55.850 54.000 0.115 0.000 0.854 10 D CB -0.490 40.357 40.800 0.078 0.000 0.936 10 D HN 0.675 nan 8.370 nan 0.000 0.446 11 A N 0.085 122.965 122.820 0.100 0.000 2.172 11 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 11 A C 1.657 179.285 177.584 0.073 0.000 1.154 11 A CA 1.131 53.212 52.037 0.074 0.000 0.701 11 A CB 0.022 19.060 19.000 0.063 0.000 0.789 11 A HN 0.009 nan 8.150 nan 0.000 0.465 12 K N -0.549 119.908 120.400 0.094 0.000 2.387 12 K HA 0.188 4.507 4.320 -0.001 0.000 0.203 12 K C 0.981 177.619 176.600 0.063 0.000 1.030 12 K CA 0.047 56.376 56.287 0.070 0.000 1.099 12 K CB 0.350 32.891 32.500 0.068 0.000 0.863 12 K HN 0.454 nan 8.250 nan 0.000 0.529 13 K N 1.075 121.516 120.400 0.069 0.000 2.057 13 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 13 K C 1.075 177.708 176.600 0.056 0.000 1.049 13 K CA 1.378 57.701 56.287 0.059 0.000 0.931 13 K CB 0.137 32.670 32.500 0.056 0.000 0.714 13 K HN 0.040 nan 8.250 nan 0.000 0.440 14 D N 0.666 121.097 120.400 0.052 0.000 2.144 14 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 14 D C 1.779 178.117 176.300 0.063 0.000 0.984 14 D CA 1.050 55.081 54.000 0.051 0.000 0.834 14 D CB -0.044 40.782 40.800 0.043 0.000 0.955 14 D HN 0.323 nan 8.370 nan 0.000 0.465 15 E N -0.139 120.098 120.200 0.062 0.000 2.077 15 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 15 E C 1.999 178.662 176.600 0.105 0.000 0.989 15 E CA 0.829 57.273 56.400 0.073 0.000 0.800 15 E CB -0.016 29.712 29.700 0.047 0.000 0.746 15 E HN 0.028 nan 8.360 nan 0.000 0.452 16 M N 0.240 119.888 119.600 0.081 0.000 2.086 16 M HA -0.127 4.352 4.480 -0.001 0.000 0.261 16 M C 1.989 178.397 176.300 0.179 0.000 1.067 16 M CA 1.349 56.712 55.300 0.106 0.000 1.116 16 M CB -0.288 32.345 32.600 0.056 0.000 1.348 16 M HN 0.064 nan 8.290 nan 0.000 0.407 17 V N 0.793 120.779 119.914 0.119 0.000 2.255 17 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 17 V C 2.620 178.782 176.094 0.113 0.000 1.051 17 V CA 2.081 64.443 62.300 0.103 0.000 1.018 17 V CB -1.847 30.015 31.823 0.066 0.000 0.641 17 V HN 0.666 nan 8.190 nan 0.000 0.445 18 A N -0.675 122.211 122.820 0.111 0.000 1.940 18 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 18 A C 2.117 179.775 177.584 0.123 0.000 1.176 18 A CA 2.134 54.226 52.037 0.091 0.000 0.631 18 A CB -0.750 18.300 19.000 0.084 0.000 0.814 18 A HN 0.567 nan 8.150 nan 0.000 0.446 19 F N 0.358 120.339 119.950 0.051 0.000 2.102 19 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 19 F C 2.405 178.287 175.800 0.138 0.000 1.105 19 F CA 1.900 59.968 58.000 0.113 0.000 1.239 19 F CB -0.556 38.519 39.000 0.125 0.000 0.991 19 F HN 0.291 nan 8.300 nan 0.000 0.474 20 C N -0.010 119.413 119.300 0.205 0.000 2.440 20 C HA -0.095 4.364 4.460 -0.001 0.000 0.278 20 C C 2.634 177.608 174.990 -0.027 0.000 1.295 20 C CA 0.385 59.446 59.018 0.072 0.000 1.738 20 C CB -1.372 26.456 27.740 0.147 0.000 1.987 20 C HN 0.546 nan 8.230 nan 0.000 0.492 21 L N 1.320 122.533 121.223 -0.016 0.000 2.042 21 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 21 L C 2.656 179.452 176.870 -0.124 0.000 1.076 21 L CA 1.743 56.555 54.840 -0.046 0.000 0.749 21 L CB -1.024 41.021 42.059 -0.023 0.000 0.893 21 L HN 0.301 nan 8.230 nan 0.000 0.432 22 R N -1.814 118.555 120.500 -0.218 0.000 2.148 22 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 22 R C 0.916 176.860 176.300 -0.593 0.000 1.103 22 R CA 1.026 56.885 56.100 -0.402 0.000 0.983 22 R CB 0.002 30.000 30.300 -0.503 0.000 0.874 22 R HN 0.493 nan 8.270 nan 0.000 0.451 23 H N -0.776 118.125 119.070 -0.282 0.000 2.512 23 H HA 0.087 4.643 4.556 -0.001 0.000 0.276 23 H C 0.807 176.039 175.328 -0.160 0.000 1.126 23 H CA -0.144 55.740 56.048 -0.274 0.000 1.060 23 H CB 0.692 30.151 29.762 -0.506 0.000 1.646 23 H HN 0.196 nan 8.280 nan 0.000 0.571 24 K N 1.135 121.507 120.400 -0.046 0.000 2.059 24 K HA -0.187 4.132 4.320 -0.001 0.000 0.212 24 K C 1.054 177.663 176.600 0.015 0.000 1.050 24 K CA 1.865 58.146 56.287 -0.009 0.000 0.927 24 K CB 0.227 32.715 32.500 -0.019 0.000 0.714 24 K HN 0.137 nan 8.250 nan 0.000 0.447 25 D N 0.048 120.453 120.400 0.009 0.000 2.144 25 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 25 D C 1.965 178.293 176.300 0.048 0.000 0.984 25 D CA 1.217 55.230 54.000 0.021 0.000 0.834 25 D CB 0.012 40.817 40.800 0.009 0.000 0.955 25 D HN 0.113 nan 8.370 nan 0.000 0.465 26 V N 1.169 121.121 119.914 0.064 0.000 2.379 26 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 26 V C 2.641 178.832 176.094 0.161 0.000 1.044 26 V CA 0.878 63.239 62.300 0.102 0.000 1.036 26 V CB -0.388 31.476 31.823 0.069 0.000 0.664 26 V HN 0.172 nan 8.190 nan 0.000 0.453 27 L N 0.426 121.714 121.223 0.109 0.000 2.191 27 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 27 L C 2.631 179.593 176.870 0.154 0.000 1.103 27 L CA 1.291 56.209 54.840 0.129 0.000 0.769 27 L CB -0.743 41.364 42.059 0.080 0.000 0.908 27 L HN 0.367 nan 8.230 nan 0.000 0.438 28 A N 0.036 122.918 122.820 0.103 0.000 2.067 28 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 28 A C 2.262 179.878 177.584 0.054 0.000 1.158 28 A CA 0.989 53.066 52.037 0.067 0.000 0.661 28 A CB -0.365 18.656 19.000 0.035 0.000 0.801 28 A HN 0.353 nan 8.150 nan 0.000 0.452 29 R N -2.004 118.540 120.500 0.073 0.000 2.299 29 R HA 0.112 4.451 4.340 -0.001 0.000 0.197 29 R C -0.710 175.441 176.300 -0.248 0.000 0.971 29 R CA 0.310 56.359 56.100 -0.084 0.000 1.030 29 R CB -0.013 30.212 30.300 -0.124 0.000 0.932 29 R HN 0.580 nan 8.270 nan 0.000 0.477 30 Y N -0.080 120.220 120.300 0.001 0.000 2.536 30 Y HA 0.365 4.914 4.550 -0.001 0.000 0.347 30 Y C -2.231 173.674 175.900 0.009 0.000 1.000 30 Y CA -3.387 54.716 58.100 0.005 0.000 1.051 30 Y CB 1.183 39.650 38.460 0.013 0.000 1.259 30 Y HN -0.196 nan 8.280 nan 0.000 0.468 31 P HA 0.251 nan 4.420 nan 0.000 0.276 31 P C -1.057 176.306 177.300 0.106 0.000 1.230 31 P CA 0.018 63.176 63.100 0.096 0.000 0.776 31 P CB 0.572 32.314 31.700 0.070 0.000 0.888 32 L N 3.293 124.560 121.223 0.072 0.000 2.334 32 L HA 0.647 4.986 4.340 -0.001 0.000 0.276 32 L C -0.359 176.530 176.870 0.032 0.000 1.014 32 L CA -0.981 53.894 54.840 0.058 0.000 0.815 32 L CB 1.500 43.594 42.059 0.059 0.000 1.268 32 L HN 0.229 nan 8.230 nan 0.000 0.428 33 L N 2.642 123.876 121.223 0.017 0.000 2.408 33 L HA 0.924 5.263 4.340 -0.001 0.000 0.268 33 L C -0.957 175.899 176.870 -0.023 0.000 0.986 33 L CA -0.061 54.777 54.840 -0.004 0.000 0.820 33 L CB 1.829 43.883 42.059 -0.008 0.000 1.303 33 L HN 0.737 nan 8.230 nan 0.000 0.411 34 A N 1.623 124.423 122.820 -0.034 0.000 2.594 34 A HA 0.736 5.055 4.320 -0.001 0.000 0.295 34 A C -0.507 177.035 177.584 -0.069 0.000 1.071 34 A CA -0.114 51.889 52.037 -0.057 0.000 0.685 34 A CB 1.178 20.157 19.000 -0.035 0.000 1.285 34 A HN 0.784 nan 8.150 nan 0.000 0.405 35 T N -0.053 114.439 114.554 -0.103 0.000 2.856 35 T HA 0.432 4.781 4.350 -0.001 0.000 0.306 35 T C 1.630 176.292 174.700 -0.064 0.000 1.062 35 T CA 0.225 62.266 62.100 -0.099 0.000 1.083 35 T CB 0.700 69.484 68.868 -0.139 0.000 0.984 35 T HN 1.871 nan 8.240 nan 0.000 0.542 36 G N 1.818 110.585 108.800 -0.054 0.000 2.859 36 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.236 36 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.236 36 G C 1.477 176.363 174.900 -0.024 0.000 1.207 36 G CA 1.811 46.890 45.100 -0.036 0.000 0.769 36 G HN 0.819 nan 8.290 nan 0.000 0.674 37 T N 0.286 114.828 114.554 -0.020 0.000 2.821 37 T HA -0.070 4.279 4.350 -0.001 0.000 0.267 37 T C 2.603 177.302 174.700 -0.001 0.000 1.046 37 T CA 1.867 63.964 62.100 -0.006 0.000 1.139 37 T CB -0.579 68.290 68.868 0.001 0.000 0.871 37 T HN 0.368 nan 8.240 nan 0.000 0.454 38 T N 1.304 115.853 114.554 -0.009 0.000 2.720 38 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 38 T C 2.279 176.980 174.700 0.000 0.000 1.037 38 T CA 1.406 63.504 62.100 -0.004 0.000 1.144 38 T CB -0.867 67.983 68.868 -0.029 0.000 0.864 38 T HN 0.530 nan 8.240 nan 0.000 0.444 39 G N 0.980 109.774 108.800 -0.010 0.000 2.418 39 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.217 39 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.217 39 G C 1.824 176.728 174.900 0.006 0.000 1.158 39 G CA 0.941 46.040 45.100 -0.002 0.000 0.771 39 G HN 0.587 nan 8.290 nan 0.000 0.545 40 A N 0.767 123.589 122.820 0.004 0.000 1.877 40 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 40 A C 2.497 180.089 177.584 0.013 0.000 1.186 40 A CA 1.555 53.596 52.037 0.007 0.000 0.620 40 A CB -0.352 18.651 19.000 0.004 0.000 0.822 40 A HN 0.215 nan 8.150 nan 0.000 0.443 41 R N -0.274 120.236 120.500 0.016 0.000 2.105 41 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 41 R C 1.994 178.311 176.300 0.028 0.000 1.135 41 R CA 1.470 57.583 56.100 0.023 0.000 0.967 41 R CB -0.843 29.473 30.300 0.027 0.000 0.861 41 R HN 0.675 nan 8.270 nan 0.000 0.442 42 I N 1.042 121.631 120.570 0.031 0.000 2.163 42 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 42 I C 2.487 178.623 176.117 0.031 0.000 1.081 42 I CA 1.255 62.578 61.300 0.039 0.000 1.353 42 I CB -0.389 37.639 38.000 0.047 0.000 1.054 42 I HN 0.177 nan 8.210 nan 0.000 0.407 43 Q N 0.763 120.577 119.800 0.024 0.000 2.077 43 Q HA -0.279 4.061 4.340 -0.001 0.000 0.206 43 Q C 2.104 178.114 176.000 0.016 0.000 0.989 43 Q CA 1.850 57.665 55.803 0.019 0.000 0.853 43 Q CB -0.291 28.456 28.738 0.014 0.000 0.907 43 Q HN 0.530 nan 8.270 nan 0.000 0.418 44 E N 0.270 120.479 120.200 0.015 0.000 2.118 44 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 44 E C 1.678 178.286 176.600 0.014 0.000 0.992 44 E CA 1.131 57.539 56.400 0.013 0.000 0.804 44 E CB -0.055 29.653 29.700 0.013 0.000 0.741 44 E HN 0.380 nan 8.360 nan 0.000 0.458 45 A N 0.208 123.039 122.820 0.018 0.000 2.169 45 A HA 0.005 4.324 4.320 -0.001 0.000 0.210 45 A C 2.010 179.603 177.584 0.015 0.000 1.168 45 A CA 1.147 53.194 52.037 0.017 0.000 0.813 45 A CB 0.112 19.125 19.000 0.023 0.000 0.861 45 A HN 0.318 nan 8.150 nan 0.000 0.481 46 T N -6.756 107.808 114.554 0.017 0.000 2.969 46 T HA 0.411 4.761 4.350 -0.001 0.000 0.258 46 T C 1.442 176.149 174.700 0.012 0.000 0.962 46 T CA 1.132 63.240 62.100 0.013 0.000 0.903 46 T CB 0.229 69.109 68.868 0.019 0.000 1.177 46 T HN 1.604 nan 8.240 nan 0.000 0.511 47 G N 1.840 110.647 108.800 0.013 0.000 2.184 47 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.264 47 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.264 47 G C 0.016 174.924 174.900 0.014 0.000 0.975 47 G CA 0.322 45.429 45.100 0.011 0.000 0.642 47 G HN 0.679 nan 8.290 nan 0.000 0.536 48 L N 0.714 121.949 121.223 0.019 0.000 2.467 48 L HA 0.475 4.814 4.340 -0.001 0.000 0.270 48 L C 1.275 178.160 176.870 0.024 0.000 1.205 48 L CA 0.118 54.974 54.840 0.025 0.000 0.828 48 L CB 0.795 42.875 42.059 0.036 0.000 1.101 48 L HN 0.342 nan 8.230 nan 0.000 0.479 49 A N 3.887 126.721 122.820 0.025 0.000 2.343 49 A HA 0.534 4.854 4.320 -0.001 0.000 0.305 49 A C -0.482 177.117 177.584 0.026 0.000 1.308 49 A CA -0.339 51.710 52.037 0.021 0.000 0.949 49 A CB -0.006 19.004 19.000 0.018 0.000 1.148 49 A HN 0.394 nan 8.150 nan 0.000 0.545 50 V N 3.167 123.093 119.914 0.021 0.000 2.487 50 V HA 0.287 4.406 4.120 -0.001 0.000 0.298 50 V C 0.156 176.256 176.094 0.011 0.000 1.028 50 V CA -0.686 61.625 62.300 0.020 0.000 0.860 50 V CB 1.612 33.447 31.823 0.020 0.000 0.991 50 V HN 0.975 nan 8.190 nan 0.000 0.427 51 E N 4.666 124.871 120.200 0.009 0.000 2.223 51 E HA 0.336 4.685 4.350 -0.001 0.000 0.282 51 E C -0.306 176.290 176.600 -0.007 0.000 1.046 51 E CA -0.539 55.862 56.400 0.002 0.000 0.857 51 E CB 0.656 30.357 29.700 0.003 0.000 1.055 51 E HN 0.535 nan 8.360 nan 0.000 0.409 52 R N 2.791 123.286 120.500 -0.009 0.000 2.368 52 R HA 0.314 4.653 4.340 -0.001 0.000 0.302 52 R C 0.041 176.328 176.300 -0.022 0.000 1.002 52 R CA -0.621 55.469 56.100 -0.017 0.000 0.929 52 R CB 1.382 31.674 30.300 -0.014 0.000 1.073 52 R HN 0.416 nan 8.270 nan 0.000 0.464 53 V N 0.432 120.327 119.914 -0.032 0.000 3.352 53 V HA 0.537 4.656 4.120 -0.001 0.000 0.299 53 V C 0.383 176.454 176.094 -0.039 0.000 1.228 53 V CA -1.228 61.052 62.300 -0.034 0.000 1.017 53 V CB 0.505 32.303 31.823 -0.040 0.000 1.237 53 V HN 0.517 nan 8.190 nan 0.000 0.472 54 L N 1.815 123.013 121.223 -0.041 0.000 2.474 54 L HA 0.338 4.677 4.340 -0.001 0.000 0.259 54 L C 1.159 177.991 176.870 -0.063 0.000 1.232 54 L CA 0.399 55.212 54.840 -0.045 0.000 0.821 54 L CB 0.736 42.770 42.059 -0.041 0.000 1.108 54 L HN 1.047 nan 8.230 nan 0.000 0.495 55 S N 0.039 115.699 115.700 -0.067 0.000 2.589 55 S HA 0.131 4.600 4.470 -0.001 0.000 0.265 55 S C 1.171 175.685 174.600 -0.144 0.000 1.342 55 S CA -0.327 57.818 58.200 -0.091 0.000 1.005 55 S CB 1.158 64.311 63.200 -0.077 0.000 0.909 55 S HN 0.774 nan 8.310 nan 0.000 0.555 56 G N 1.278 109.949 108.800 -0.216 0.000 2.459 56 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.217 56 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.217 56 G C -0.994 173.612 174.900 -0.491 0.000 1.183 56 G CA 0.782 45.658 45.100 -0.375 0.000 0.776 56 G HN 0.668 nan 8.290 nan 0.000 0.552 57 P HA -0.030 nan 4.420 nan 0.000 0.218 57 P C 1.702 178.949 177.300 -0.088 0.000 1.148 57 P CA 0.784 63.752 63.100 -0.220 0.000 0.822 57 P CB -0.073 31.572 31.700 -0.092 0.000 0.784 58 L N -3.197 117.973 121.223 -0.089 0.000 2.591 58 L HA 0.273 4.612 4.340 -0.001 0.000 0.228 58 L C 1.443 178.291 176.870 -0.036 0.000 1.133 58 L CA 0.734 55.547 54.840 -0.046 0.000 0.880 58 L CB -0.530 41.505 42.059 -0.040 0.000 1.033 58 L HN 0.145 nan 8.230 nan 0.000 0.450 59 G N -1.075 107.696 108.800 -0.048 0.000 2.227 59 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.168 59 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.168 59 G C 0.924 175.804 174.900 -0.033 0.000 1.006 59 G CA -0.102 44.983 45.100 -0.024 0.000 0.684 59 G HN 0.324 nan 8.290 nan 0.000 0.489 60 G N 0.855 109.619 108.800 -0.061 0.000 2.469 60 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.220 60 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.220 60 G C 1.204 176.066 174.900 -0.063 0.000 1.136 60 G CA 1.845 46.904 45.100 -0.067 0.000 0.759 60 G HN 0.441 nan 8.290 nan 0.000 0.562 61 D N 0.327 120.697 120.400 -0.049 0.000 2.178 61 D HA -0.055 4.584 4.640 -0.001 0.000 0.201 61 D C 2.580 178.884 176.300 0.007 0.000 0.980 61 D CA 0.415 54.404 54.000 -0.019 0.000 0.842 61 D CB -0.172 40.675 40.800 0.077 0.000 0.948 61 D HN 0.335 nan 8.370 nan 0.000 0.472 62 L N 0.137 121.366 121.223 0.010 0.000 2.179 62 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 62 L C 2.337 179.206 176.870 -0.002 0.000 1.096 62 L CA 0.801 55.649 54.840 0.014 0.000 0.779 62 L CB -0.366 41.703 42.059 0.017 0.000 0.922 62 L HN 0.012 nan 8.230 nan 0.000 0.443 63 Q N 0.200 119.991 119.800 -0.015 0.000 2.079 63 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 63 Q C 2.320 178.305 176.000 -0.025 0.000 0.974 63 Q CA 1.328 57.118 55.803 -0.020 0.000 0.840 63 Q CB 0.019 28.741 28.738 -0.026 0.000 0.898 63 Q HN 0.520 nan 8.270 nan 0.000 0.430 64 I N 0.070 120.620 120.570 -0.034 0.000 2.353 64 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 64 I C 2.265 178.367 176.117 -0.024 0.000 1.119 64 I CA 0.995 62.272 61.300 -0.038 0.000 1.417 64 I CB -0.495 37.466 38.000 -0.065 0.000 1.078 64 I HN 0.276 nan 8.210 nan 0.000 0.421 65 G N 0.588 109.382 108.800 -0.009 0.000 2.422 65 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 65 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 65 G C 1.865 176.754 174.900 -0.019 0.000 1.146 65 G CA 0.785 45.887 45.100 0.003 0.000 0.769 65 G HN 0.474 nan 8.290 nan 0.000 0.547 66 A N 0.879 123.687 122.820 -0.020 0.000 1.902 66 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 66 A C 2.438 179.989 177.584 -0.055 0.000 1.181 66 A CA 1.529 53.547 52.037 -0.031 0.000 0.623 66 A CB -0.348 18.641 19.000 -0.019 0.000 0.818 66 A HN 0.354 nan 8.150 nan 0.000 0.443 67 R N -0.772 119.701 120.500 -0.046 0.000 2.115 67 R HA -0.036 4.303 4.340 -0.001 0.000 0.230 67 R C 1.980 178.236 176.300 -0.074 0.000 1.111 67 R CA 1.228 57.299 56.100 -0.049 0.000 0.976 67 R CB -0.450 29.833 30.300 -0.030 0.000 0.870 67 R HN 0.389 nan 8.270 nan 0.000 0.445 68 V N 1.009 120.878 119.914 -0.076 0.000 2.295 68 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 68 V C 2.408 178.340 176.094 -0.270 0.000 1.049 68 V CA 2.006 64.248 62.300 -0.096 0.000 1.024 68 V CB -0.626 31.175 31.823 -0.037 0.000 0.648 68 V HN 0.396 nan 8.190 nan 0.000 0.447 69 A N -0.497 122.126 122.820 -0.328 0.000 1.972 69 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 69 A C 2.035 179.304 177.584 -0.525 0.000 1.169 69 A CA 1.710 53.344 52.037 -0.670 0.000 0.635 69 A CB -0.422 18.441 19.000 -0.229 0.000 0.810 69 A HN 0.635 nan 8.150 nan 0.000 0.446 70 E N -1.403 118.651 120.200 -0.243 0.000 2.502 70 E HA 0.267 4.616 4.350 -0.001 0.000 0.194 70 E C 1.008 177.550 176.600 -0.096 0.000 1.062 70 E CA 0.282 56.605 56.400 -0.128 0.000 0.867 70 E CB -0.118 29.540 29.700 -0.069 0.000 0.888 70 E HN 0.715 nan 8.360 nan 0.000 0.510 71 G N 1.913 110.636 108.800 -0.129 0.000 2.176 71 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.252 71 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.252 71 G C 0.583 175.476 174.900 -0.011 0.000 1.024 71 G CA 0.517 45.591 45.100 -0.044 0.000 0.755 71 G HN 0.271 nan 8.290 nan 0.000 0.507 72 K N -0.836 119.551 120.400 -0.022 0.000 2.372 72 K HA 0.412 4.731 4.320 -0.001 0.000 0.200 72 K C 0.308 176.919 176.600 0.017 0.000 1.022 72 K CA 0.110 56.398 56.287 0.002 0.000 1.125 72 K CB 1.395 33.892 32.500 -0.006 0.000 0.855 72 K HN 0.267 nan 8.250 nan 0.000 0.524 73 V N 1.961 121.885 119.914 0.016 0.000 2.487 73 V HA 0.101 4.220 4.120 -0.001 0.000 0.298 73 V C 0.486 176.615 176.094 0.058 0.000 1.028 73 V CA -0.571 61.748 62.300 0.031 0.000 0.860 73 V CB 1.764 33.594 31.823 0.011 0.000 0.991 73 V HN 0.062 nan 8.190 nan 0.000 0.427 74 L N 4.639 125.909 121.223 0.079 0.000 2.127 74 L HA 0.624 4.963 4.340 -0.001 0.000 0.203 74 L C 0.760 177.707 176.870 0.128 0.000 1.080 74 L CA 1.917 56.828 54.840 0.119 0.000 0.768 74 L CB 0.054 42.185 42.059 0.120 0.000 0.924 74 L HN 0.829 nan 8.230 nan 0.000 0.444 75 A N -1.910 120.955 122.820 0.075 0.000 2.612 75 A HA 0.670 4.989 4.320 -0.001 0.000 0.293 75 A C -1.656 175.941 177.584 0.021 0.000 1.075 75 A CA -0.456 51.614 52.037 0.056 0.000 0.680 75 A CB 1.279 20.336 19.000 0.096 0.000 1.279 75 A HN -0.171 nan 8.150 nan 0.000 0.411 76 V N 0.803 120.724 119.914 0.011 0.000 2.588 76 V HA 0.550 4.669 4.120 -0.001 0.000 0.304 76 V C -0.740 175.355 176.094 0.002 0.000 1.042 76 V CA -0.563 61.741 62.300 0.007 0.000 0.877 76 V CB 1.751 33.590 31.823 0.027 0.000 0.996 76 V HN 0.741 nan 8.190 nan 0.000 0.425 77 V N 5.702 125.606 119.914 -0.016 0.000 2.313 77 V HA 0.420 4.539 4.120 -0.001 0.000 0.278 77 V C -0.835 175.258 176.094 -0.002 0.000 1.017 77 V CA -0.341 61.927 62.300 -0.054 0.000 0.823 77 V CB 1.240 32.980 31.823 -0.139 0.000 1.010 77 V HN 0.693 nan 8.190 nan 0.000 0.443 78 F N 6.628 126.488 119.950 -0.149 0.000 2.359 78 F HA 0.541 5.067 4.527 -0.001 0.000 0.370 78 F C -0.155 175.526 175.800 -0.199 0.000 1.077 78 F CA -1.710 56.192 58.000 -0.164 0.000 1.136 78 F CB 0.998 39.914 39.000 -0.141 0.000 1.387 78 F HN 0.297 nan 8.300 nan 0.000 0.468 79 L N 6.263 127.590 121.223 0.173 0.000 2.433 79 L HA 0.220 4.559 4.340 -0.001 0.000 0.284 79 L C 0.236 177.101 176.870 -0.010 0.000 1.120 79 L CA -0.001 54.849 54.840 0.016 0.000 0.879 79 L CB 0.074 42.118 42.059 -0.026 0.000 1.232 79 L HN 0.488 nan 8.230 nan 0.000 0.454 80 Q N 1.598 121.291 119.800 -0.179 0.000 2.227 80 Q HA 0.232 4.571 4.340 -0.001 0.000 0.245 80 Q C -0.568 175.464 176.000 0.054 0.000 0.926 80 Q CA -0.726 54.923 55.803 -0.257 0.000 0.895 80 Q CB 1.770 30.237 28.738 -0.452 0.000 1.230 80 Q HN 0.313 nan 8.270 nan 0.000 0.450 81 D N 1.980 122.581 120.400 0.335 0.000 2.443 81 D HA 0.151 4.790 4.640 -0.001 0.000 0.221 81 D C -1.764 174.586 176.300 0.082 0.000 1.097 81 D CA -2.289 51.812 54.000 0.169 0.000 0.865 81 D CB 1.124 42.019 40.800 0.159 0.000 1.034 81 D HN 0.243 nan 8.370 nan 0.000 0.511 82 P HA 0.004 nan 4.420 nan 0.000 0.237 82 P C 0.929 178.221 177.300 -0.013 0.000 1.178 82 P CA 0.308 63.403 63.100 -0.008 0.000 0.766 82 P CB 0.432 32.119 31.700 -0.021 0.000 0.876 83 L N -1.149 120.071 121.223 -0.005 0.000 2.640 83 L HA 0.225 4.564 4.340 -0.001 0.000 0.230 83 L C 0.307 177.164 176.870 -0.021 0.000 1.123 83 L CA 0.321 55.154 54.840 -0.011 0.000 0.900 83 L CB 0.000 42.057 42.059 -0.004 0.000 1.146 83 L HN -0.153 nan 8.230 nan 0.000 0.484 84 T N 0.377 114.911 114.554 -0.033 0.000 2.886 84 T HA 0.653 5.003 4.350 -0.001 0.000 0.292 84 T C -0.306 174.338 174.700 -0.093 0.000 1.012 84 T CA -0.481 61.584 62.100 -0.057 0.000 0.982 84 T CB 2.486 71.317 68.868 -0.063 0.000 1.018 84 T HN 0.080 nan 8.240 nan 0.000 0.451 85 A N 3.634 126.399 122.820 -0.092 0.000 2.306 85 A HA 0.793 5.112 4.320 -0.001 0.000 0.314 85 A C -0.043 177.447 177.584 -0.157 0.000 1.164 85 A CA -0.653 51.317 52.037 -0.112 0.000 0.822 85 A CB 0.536 19.490 19.000 -0.076 0.000 1.130 85 A HN 0.668 nan 8.150 nan 0.000 0.496 86 K N 2.658 122.920 120.400 -0.231 0.000 2.482 86 K HA 0.496 4.815 4.320 -0.001 0.000 0.257 86 K C -2.867 173.574 176.600 -0.265 0.000 0.969 86 K CA -1.643 54.456 56.287 -0.314 0.000 0.842 86 K CB 1.328 33.438 32.500 -0.650 0.000 1.359 86 K HN 0.303 nan 8.250 nan 0.000 0.441 87 P HA -0.123 nan 4.420 nan 0.000 0.223 87 P C 0.355 177.659 177.300 0.007 0.000 1.151 87 P CA 1.329 64.409 63.100 -0.033 0.000 0.787 87 P CB -0.232 31.492 31.700 0.041 0.000 0.788 88 H N -2.110 116.968 119.070 0.013 0.000 2.610 88 H HA 0.302 4.857 4.556 -0.001 0.000 0.302 88 H C 1.631 176.997 175.328 0.064 0.000 1.063 88 H CA -0.251 55.822 56.048 0.042 0.000 1.159 88 H CB -0.261 29.537 29.762 0.060 0.000 1.427 88 H HN 0.006 nan 8.280 nan 0.000 0.553 89 E N 2.066 122.211 120.200 -0.090 0.000 2.110 89 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 89 E C -0.559 176.058 176.600 0.029 0.000 0.988 89 E CA 0.848 57.218 56.400 -0.049 0.000 0.804 89 E CB -0.797 28.855 29.700 -0.080 0.000 0.745 89 E HN 0.465 nan 8.360 nan 0.000 0.458 90 P HA -0.063 nan 4.420 nan 0.000 0.217 90 P C 0.398 177.745 177.300 0.078 0.000 1.150 90 P CA 1.618 64.746 63.100 0.046 0.000 0.832 90 P CB -0.027 31.696 31.700 0.039 0.000 0.787 91 D N -0.846 119.624 120.400 0.117 0.000 2.117 91 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 91 D C 1.949 178.359 176.300 0.182 0.000 0.987 91 D CA 0.902 54.988 54.000 0.145 0.000 0.829 91 D CB -1.046 39.865 40.800 0.185 0.000 0.961 91 D HN -0.032 nan 8.370 nan 0.000 0.460 92 V N 0.795 120.842 119.914 0.223 0.000 2.261 92 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 92 V C 2.392 178.559 176.094 0.121 0.000 1.047 92 V CA 1.490 63.939 62.300 0.250 0.000 1.015 92 V CB -0.455 31.476 31.823 0.179 0.000 0.642 92 V HN 0.191 nan 8.190 nan 0.000 0.446 93 Q N -0.140 119.698 119.800 0.065 0.000 2.124 93 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 93 Q C 2.406 178.433 176.000 0.046 0.000 0.977 93 Q CA 1.873 57.694 55.803 0.031 0.000 0.850 93 Q CB -0.724 28.023 28.738 0.014 0.000 0.901 93 Q HN 0.660 nan 8.270 nan 0.000 0.429 94 A N 0.856 123.715 122.820 0.064 0.000 1.898 94 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 94 A C 2.124 179.753 177.584 0.075 0.000 1.181 94 A CA 1.277 53.352 52.037 0.062 0.000 0.620 94 A CB -0.606 18.431 19.000 0.062 0.000 0.819 94 A HN 0.332 nan 8.150 nan 0.000 0.442 95 L N -0.410 120.875 121.223 0.102 0.000 2.017 95 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 95 L C 2.419 179.350 176.870 0.101 0.000 1.073 95 L CA 2.104 57.011 54.840 0.112 0.000 0.745 95 L CB -0.549 41.610 42.059 0.167 0.000 0.894 95 L HN 0.418 nan 8.230 nan 0.000 0.432 96 M N -1.082 118.573 119.600 0.091 0.000 2.159 96 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 96 M C 2.471 178.793 176.300 0.037 0.000 1.063 96 M CA 1.578 56.909 55.300 0.051 0.000 1.110 96 M CB -0.547 32.056 32.600 0.006 0.000 1.374 96 M HN 0.310 nan 8.290 nan 0.000 0.411 97 R N 0.422 120.944 120.500 0.037 0.000 2.073 97 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 97 R C 1.962 178.291 176.300 0.049 0.000 1.134 97 R CA 1.391 57.509 56.100 0.030 0.000 0.952 97 R CB -0.158 30.158 30.300 0.026 0.000 0.850 97 R HN 0.196 nan 8.270 nan 0.000 0.433 98 V N 0.157 120.119 119.914 0.080 0.000 2.515 98 V HA -0.296 3.823 4.120 -0.001 0.000 0.250 98 V C 2.466 178.664 176.094 0.173 0.000 1.058 98 V CA 1.504 63.891 62.300 0.145 0.000 1.064 98 V CB -0.423 31.483 31.823 0.139 0.000 0.675 98 V HN 0.531 nan 8.190 nan 0.000 0.461 99 C N 0.330 119.692 119.300 0.104 0.000 2.429 99 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 99 C C 2.711 177.740 174.990 0.064 0.000 1.262 99 C CA 1.053 60.122 59.018 0.086 0.000 1.733 99 C CB -1.340 26.431 27.740 0.052 0.000 2.010 99 C HN 0.630 nan 8.230 nan 0.000 0.483 100 N N 0.895 119.614 118.700 0.032 0.000 2.142 100 N HA -0.085 4.654 4.740 -0.001 0.000 0.186 100 N C 1.720 177.216 175.510 -0.023 0.000 1.023 100 N CA 1.060 54.109 53.050 -0.002 0.000 0.852 100 N CB -0.610 37.869 38.487 -0.014 0.000 0.998 100 N HN 0.330 nan 8.380 nan 0.000 0.424 101 V N 1.132 121.024 119.914 -0.036 0.000 2.332 101 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 101 V C 1.400 177.321 176.094 -0.289 0.000 1.055 101 V CA 1.487 63.689 62.300 -0.163 0.000 1.038 101 V CB -0.532 31.165 31.823 -0.210 0.000 0.651 101 V HN 0.457 nan 8.190 nan 0.000 0.450 102 H N -0.413 118.659 119.070 0.004 0.000 2.517 102 H HA 0.273 4.828 4.556 -0.001 0.000 0.282 102 H C 1.847 177.180 175.328 0.007 0.000 1.023 102 H CA 0.696 56.749 56.048 0.009 0.000 1.169 102 H CB 0.059 29.829 29.762 0.014 0.000 1.454 102 H HN 0.518 nan 8.280 nan 0.000 0.556 103 G N 1.566 110.396 108.800 0.051 0.000 2.258 103 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.274 103 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.274 103 G C 0.229 175.144 174.900 0.026 0.000 1.021 103 G CA 0.457 45.571 45.100 0.023 0.000 0.798 103 G HN 0.236 nan 8.290 nan 0.000 0.507 104 V N 2.657 122.598 119.914 0.044 0.000 2.385 104 V HA 0.355 4.474 4.120 -0.001 0.000 0.269 104 V C -0.920 175.157 176.094 -0.028 0.000 1.043 104 V CA -1.417 60.900 62.300 0.029 0.000 0.906 104 V CB 1.276 33.131 31.823 0.054 0.000 0.995 104 V HN 0.318 nan 8.190 nan 0.000 0.467 105 P HA 0.128 nan 4.420 nan 0.000 0.264 105 P C -0.900 176.347 177.300 -0.088 0.000 1.193 105 P CA -0.150 62.853 63.100 -0.162 0.000 0.763 105 P CB 1.279 32.766 31.700 -0.356 0.000 0.810 106 L N 3.222 124.397 121.223 -0.080 0.000 2.381 106 L HA 0.715 5.054 4.340 -0.001 0.000 0.274 106 L C -1.030 175.804 176.870 -0.060 0.000 0.988 106 L CA -0.811 54.004 54.840 -0.041 0.000 0.824 106 L CB 1.849 43.900 42.059 -0.013 0.000 1.263 106 L HN 0.456 nan 8.230 nan 0.000 0.410 107 A N 2.406 125.195 122.820 -0.052 0.000 2.288 107 A HA 0.580 4.899 4.320 -0.001 0.000 0.320 107 A C 0.676 178.218 177.584 -0.069 0.000 1.217 107 A CA 0.202 52.195 52.037 -0.073 0.000 0.840 107 A CB 0.698 19.643 19.000 -0.091 0.000 1.179 107 A HN 0.908 nan 8.150 nan 0.000 0.504 108 T N -1.046 113.452 114.554 -0.092 0.000 3.040 108 T HA 0.210 4.559 4.350 -0.001 0.000 0.250 108 T C 0.297 174.926 174.700 -0.118 0.000 1.058 108 T CA 0.431 62.454 62.100 -0.127 0.000 0.988 108 T CB -0.638 68.132 68.868 -0.163 0.000 0.993 108 T HN 0.816 nan 8.240 nan 0.000 0.519 109 N N -0.497 118.142 118.700 -0.101 0.000 2.732 109 N HA 0.433 5.172 4.740 -0.001 0.000 0.259 109 N C 0.289 175.738 175.510 -0.102 0.000 1.402 109 N CA -1.037 51.960 53.050 -0.088 0.000 0.829 109 N CB 0.837 39.286 38.487 -0.064 0.000 1.495 109 N HN -0.103 nan 8.380 nan 0.000 0.511 110 L N 0.367 121.541 121.223 -0.082 0.000 2.013 110 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 110 L C 1.478 178.336 176.870 -0.019 0.000 1.073 110 L CA 1.792 56.589 54.840 -0.072 0.000 0.753 110 L CB -0.612 41.445 42.059 -0.003 0.000 0.890 110 L HN 0.598 nan 8.230 nan 0.000 0.432 111 V N -0.123 119.791 119.914 -0.001 0.000 2.343 111 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 111 V C 2.775 178.873 176.094 0.008 0.000 1.051 111 V CA 1.614 63.927 62.300 0.021 0.000 1.036 111 V CB -1.384 30.447 31.823 0.013 0.000 0.654 111 V HN 0.623 nan 8.190 nan 0.000 0.451 112 A N -0.031 122.773 122.820 -0.028 0.000 1.933 112 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 112 A C 2.414 179.973 177.584 -0.041 0.000 1.175 112 A CA 1.949 53.962 52.037 -0.040 0.000 0.628 112 A CB -0.685 18.277 19.000 -0.063 0.000 0.814 112 A HN 0.568 nan 8.150 nan 0.000 0.444 113 A N -0.453 122.319 122.820 -0.080 0.000 1.933 113 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 113 A C 1.942 179.583 177.584 0.094 0.000 1.175 113 A CA 1.628 53.590 52.037 -0.125 0.000 0.628 113 A CB -0.369 18.323 19.000 -0.513 0.000 0.814 113 A HN 0.444 nan 8.150 nan 0.000 0.444 114 E N -0.027 120.264 120.200 0.152 0.000 2.106 114 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 114 E C 2.320 178.981 176.600 0.101 0.000 0.984 114 E CA 1.223 57.741 56.400 0.196 0.000 0.806 114 E CB -0.539 29.277 29.700 0.193 0.000 0.750 114 E HN 0.578 nan 8.360 nan 0.000 0.458 115 A N 0.956 123.818 122.820 0.071 0.000 1.930 115 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 115 A C 2.199 179.833 177.584 0.084 0.000 1.175 115 A CA 0.942 53.015 52.037 0.060 0.000 0.627 115 A CB -0.421 18.593 19.000 0.022 0.000 0.815 115 A HN 0.212 nan 8.150 nan 0.000 0.443 116 L N -0.754 120.509 121.223 0.066 0.000 2.072 116 L HA -0.012 4.327 4.340 -0.001 0.000 0.205 116 L C 2.130 179.106 176.870 0.178 0.000 1.079 116 L CA 1.636 56.539 54.840 0.105 0.000 0.752 116 L CB -0.540 41.540 42.059 0.034 0.000 0.906 116 L HN 0.348 nan 8.230 nan 0.000 0.436 117 I N -0.263 120.365 120.570 0.097 0.000 2.361 117 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 117 I C 2.350 178.460 176.117 -0.011 0.000 1.133 117 I CA 1.441 62.736 61.300 -0.009 0.000 1.413 117 I CB -0.605 37.244 38.000 -0.252 0.000 1.073 117 I HN 0.268 nan 8.210 nan 0.000 0.424 118 A N -0.711 122.134 122.820 0.042 0.000 1.930 118 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 118 A C 2.213 179.863 177.584 0.110 0.000 1.175 118 A CA 1.495 53.570 52.037 0.064 0.000 0.627 118 A CB -1.455 17.595 19.000 0.084 0.000 0.815 118 A HN 0.702 nan 8.150 nan 0.000 0.443 119 W N 0.753 122.040 121.300 -0.022 0.000 2.381 119 W HA -0.131 4.528 4.660 -0.001 0.000 0.301 119 W C 1.693 178.202 176.519 -0.015 0.000 1.205 119 W CA 1.834 59.171 57.345 -0.014 0.000 1.285 119 W CB -0.242 29.208 29.460 -0.016 0.000 1.133 119 W HN 0.279 nan 8.180 nan 0.000 0.521 120 I N 0.502 121.072 120.570 -0.000 0.000 2.226 120 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 120 I C 2.665 178.677 176.117 -0.175 0.000 1.100 120 I CA 1.847 63.005 61.300 -0.236 0.000 1.374 120 I CB -0.740 37.160 38.000 -0.167 0.000 1.057 120 I HN -0.012 nan 8.210 nan 0.000 0.413 121 R N 1.666 122.122 120.500 -0.075 0.000 2.083 121 R HA -0.227 4.112 4.340 -0.001 0.000 0.237 121 R C 2.302 178.571 176.300 -0.052 0.000 1.137 121 R CA 1.746 57.836 56.100 -0.018 0.000 0.951 121 R CB -0.206 30.095 30.300 0.002 0.000 0.851 121 R HN 0.160 nan 8.270 nan 0.000 0.434 122 K N -0.229 120.111 120.400 -0.099 0.000 2.442 122 K HA -0.028 4.292 4.320 -0.001 0.000 0.198 122 K C 0.451 176.950 176.600 -0.168 0.000 1.044 122 K CA 0.917 57.138 56.287 -0.110 0.000 0.948 122 K CB 0.011 32.453 32.500 -0.096 0.000 0.762 122 K HN 0.333 nan 8.250 nan 0.000 0.472 123 G N 0.000 108.650 108.800 -0.250 0.000 5.446 123 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 123 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 123 G CA 0.000 44.947 45.100 -0.255 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925