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 3dfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTVMLDLKG RSVLVVGGGT IATRRIKGFL QEGAAITVVA PTVSAEINEW DATA SEQUENCE EAKGQLRVKR KKVGEEDLLN VFFIVVATND QAVNKFVKQH IKNDQLVNMX DATA SEQUENCE XXXXDGNIQI PAQFSRGRLS LAISTDGASP LLTKRIKEDL SSNYDESYTQ DATA SEQUENCE YTQFLYECRV LIHRLNVSKS RKHELLTEII DDQYRLSLVK QREFLQQIEK DATA SEQUENCE Y 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 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 Y N 3.384 123.676 120.300 -0.014 0.000 2.526 2 Y HA 0.582 5.132 4.550 0.000 0.000 0.328 2 Y C -1.168 174.717 175.900 -0.025 0.000 0.995 2 Y CA -0.484 57.605 58.100 -0.019 0.000 1.304 2 Y CB 1.405 39.852 38.460 -0.021 0.000 1.096 2 Y HN 0.361 nan 8.280 nan 0.000 0.499 3 T N 5.732 120.076 114.554 -0.349 0.000 2.832 3 T HA 0.473 4.823 4.350 0.000 0.000 0.296 3 T C -0.292 174.122 174.700 -0.478 0.000 0.968 3 T CA -0.278 61.632 62.100 -0.316 0.000 1.107 3 T CB 0.623 69.374 68.868 -0.196 0.000 0.916 3 T HN 0.523 nan 8.240 nan 0.000 0.517 4 V N 0.719 120.437 119.914 -0.327 0.000 3.159 4 V HA 0.716 4.836 4.120 0.000 0.000 0.308 4 V C -0.953 175.040 176.094 -0.169 0.000 1.190 4 V CA -1.460 60.676 62.300 -0.274 0.000 1.037 4 V CB 2.287 33.968 31.823 -0.236 0.000 1.060 4 V HN 0.595 nan 8.190 nan 0.000 0.437 5 M N 3.309 122.828 119.600 -0.134 0.000 2.157 5 M HA 0.612 5.092 4.480 0.000 0.000 0.354 5 M C -0.854 175.397 176.300 -0.083 0.000 1.170 5 M CA -0.480 54.758 55.300 -0.103 0.000 1.060 5 M CB 0.780 33.324 32.600 -0.094 0.000 1.615 5 M HN 0.780 nan 8.290 nan 0.000 0.460 6 L N 3.481 124.657 121.223 -0.078 0.000 2.333 6 L HA 0.461 4.801 4.340 0.000 0.000 0.280 6 L C -0.642 176.211 176.870 -0.028 0.000 1.004 6 L CA -0.161 54.648 54.840 -0.052 0.000 0.820 6 L CB 1.277 43.268 42.059 -0.113 0.000 1.247 6 L HN 0.522 nan 8.230 nan 0.000 0.416 7 D N 4.581 124.973 120.400 -0.012 0.000 2.352 7 D HA 0.174 4.814 4.640 0.000 0.000 0.245 7 D C 0.548 176.800 176.300 -0.081 0.000 1.224 7 D CA 0.333 54.297 54.000 -0.061 0.000 0.879 7 D CB 0.719 41.462 40.800 -0.096 0.000 1.057 7 D HN 0.648 nan 8.370 nan 0.000 0.491 8 L N 3.099 124.287 121.223 -0.057 0.000 2.693 8 L HA 0.150 4.490 4.340 0.000 0.000 0.235 8 L C 1.252 178.065 176.870 -0.095 0.000 1.127 8 L CA -0.236 54.576 54.840 -0.048 0.000 0.914 8 L CB 0.055 42.121 42.059 0.011 0.000 1.193 8 L HN 0.217 nan 8.230 nan 0.000 0.502 9 K N 1.463 121.801 120.400 -0.103 0.000 2.366 9 K HA 0.096 4.416 4.320 0.000 0.000 0.279 9 K C 1.077 177.610 176.600 -0.111 0.000 1.098 9 K CA 0.949 57.181 56.287 -0.092 0.000 1.087 9 K CB -0.060 32.385 32.500 -0.090 0.000 0.901 9 K HN 0.275 nan 8.250 nan 0.000 0.463 10 G N 3.481 112.230 108.800 -0.085 0.000 2.179 10 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 10 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 10 G C -0.126 174.716 174.900 -0.097 0.000 0.977 10 G CA -0.151 44.900 45.100 -0.081 0.000 0.641 10 G HN 0.552 nan 8.290 nan 0.000 0.533 11 R N 0.453 120.882 120.500 -0.119 0.000 2.573 11 R HA 0.628 4.968 4.340 0.000 0.000 0.272 11 R C 0.384 176.678 176.300 -0.009 0.000 1.009 11 R CA -0.251 55.773 56.100 -0.127 0.000 1.059 11 R CB 1.076 31.201 30.300 -0.290 0.000 1.112 11 R HN 0.303 nan 8.270 nan 0.000 0.517 12 S N 0.727 116.458 115.700 0.051 0.000 2.455 12 S HA 0.222 4.692 4.470 0.000 0.000 0.278 12 S C -0.378 174.276 174.600 0.090 0.000 1.216 12 S CA -0.517 57.723 58.200 0.067 0.000 1.055 12 S CB 0.121 63.366 63.200 0.075 0.000 0.939 12 S HN 0.261 nan 8.310 nan 0.000 0.494 13 V N 7.031 126.947 119.914 0.004 0.000 2.378 13 V HA 0.471 4.591 4.120 0.000 0.000 0.288 13 V C -0.303 175.734 176.094 -0.096 0.000 1.016 13 V CA -0.831 61.414 62.300 -0.092 0.000 0.840 13 V CB 1.301 32.965 31.823 -0.264 0.000 0.994 13 V HN 0.841 nan 8.190 nan 0.000 0.431 14 L N 7.072 128.224 121.223 -0.118 0.000 2.296 14 L HA 0.686 5.026 4.340 0.000 0.000 0.286 14 L C -0.492 176.317 176.870 -0.102 0.000 1.023 14 L CA 0.106 54.901 54.840 -0.076 0.000 0.812 14 L CB 1.696 43.730 42.059 -0.042 0.000 1.223 14 L HN 0.425 nan 8.230 nan 0.000 0.421 15 V N 6.155 126.052 119.914 -0.029 0.000 2.347 15 V HA 0.341 4.461 4.120 0.000 0.000 0.280 15 V C -0.204 175.893 176.094 0.006 0.000 1.021 15 V CA -0.675 61.624 62.300 -0.001 0.000 0.847 15 V CB 1.446 33.313 31.823 0.073 0.000 0.990 15 V HN 0.527 nan 8.190 nan 0.000 0.444 16 V N 5.157 125.069 119.914 -0.004 0.000 2.320 16 V HA 0.868 4.988 4.120 0.000 0.000 0.265 16 V C 0.738 176.840 176.094 0.014 0.000 1.048 16 V CA 0.563 62.867 62.300 0.008 0.000 0.865 16 V CB 0.124 31.956 31.823 0.015 0.000 1.043 16 V HN 1.223 nan 8.190 nan 0.000 0.474 17 G N 3.326 112.137 108.800 0.017 0.000 2.340 17 G HA2 0.444 4.404 3.960 0.000 0.000 0.527 17 G HA3 0.444 4.404 3.960 0.000 0.000 0.527 17 G C 0.008 174.927 174.900 0.032 0.000 1.381 17 G CA -0.055 45.057 45.100 0.021 0.000 1.001 17 G HN 1.021 nan 8.290 nan 0.000 0.626 18 G N -1.117 107.701 108.800 0.031 0.000 3.934 18 G HA2 0.646 4.606 3.960 0.000 0.000 0.212 18 G HA3 0.646 4.606 3.960 0.000 0.000 0.212 18 G C 0.763 175.683 174.900 0.034 0.000 1.126 18 G CA 1.408 46.532 45.100 0.040 0.000 0.877 18 G HN 1.590 nan 8.290 nan 0.000 0.556 19 G N 0.570 109.385 108.800 0.026 0.000 2.624 19 G HA2 0.365 4.325 3.960 0.000 0.000 0.217 19 G HA3 0.365 4.325 3.960 0.000 0.000 0.217 19 G C 1.536 176.451 174.900 0.024 0.000 1.506 19 G CA 1.242 46.352 45.100 0.018 0.000 1.072 19 G HN 0.447 nan 8.290 nan 0.000 0.568 20 T N -1.590 112.974 114.554 0.017 0.000 2.851 20 T HA -0.024 4.326 4.350 0.000 0.000 0.262 20 T C 2.416 177.131 174.700 0.025 0.000 1.043 20 T CA 1.281 63.392 62.100 0.018 0.000 1.140 20 T CB -0.339 68.535 68.868 0.009 0.000 0.872 20 T HN 0.230 nan 8.240 nan 0.000 0.446 21 I N 2.470 123.053 120.570 0.022 0.000 2.127 21 I HA -0.099 4.071 4.170 0.000 0.000 0.241 21 I C 3.255 179.384 176.117 0.021 0.000 1.075 21 I CA 1.338 62.650 61.300 0.020 0.000 1.334 21 I CB -0.763 37.249 38.000 0.020 0.000 1.040 21 I HN 0.338 nan 8.210 nan 0.000 0.405 22 A N 0.390 123.229 122.820 0.031 0.000 1.892 22 A HA -0.261 4.059 4.320 0.000 0.000 0.218 22 A C 2.417 180.038 177.584 0.061 0.000 1.188 22 A CA 2.770 54.832 52.037 0.041 0.000 0.631 22 A CB -1.321 17.712 19.000 0.054 0.000 0.822 22 A HN 0.438 nan 8.150 nan 0.000 0.447 23 T N -0.563 114.054 114.554 0.105 0.000 2.746 23 T HA -0.150 4.200 4.350 0.000 0.000 0.267 23 T C 2.066 176.871 174.700 0.175 0.000 1.039 23 T CA 1.630 63.861 62.100 0.218 0.000 1.142 23 T CB -0.236 68.714 68.868 0.136 0.000 0.866 23 T HN 0.530 nan 8.240 nan 0.000 0.444 24 R N 0.547 121.084 120.500 0.062 0.000 2.073 24 R HA 0.009 4.349 4.340 0.000 0.000 0.234 24 R C 2.838 179.068 176.300 -0.117 0.000 1.134 24 R CA 1.074 57.178 56.100 0.005 0.000 0.952 24 R CB -0.135 30.167 30.300 0.003 0.000 0.850 24 R HN 0.204 nan 8.270 nan 0.000 0.433 25 R N 0.713 121.115 120.500 -0.164 0.000 2.094 25 R HA -0.147 4.193 4.340 0.000 0.000 0.239 25 R C 2.318 178.033 176.300 -0.976 0.000 1.137 25 R CA 1.565 57.434 56.100 -0.385 0.000 0.943 25 R CB -0.774 29.422 30.300 -0.173 0.000 0.850 25 R HN 0.315 nan 8.270 nan 0.000 0.433 26 I N 0.939 121.101 120.570 -0.681 0.000 2.226 26 I HA -0.272 3.898 4.170 0.000 0.000 0.245 26 I C 2.730 178.394 176.117 -0.756 0.000 1.100 26 I CA 1.248 62.081 61.300 -0.779 0.000 1.374 26 I CB -0.389 37.338 38.000 -0.454 0.000 1.057 26 I HN 0.156 nan 8.210 nan 0.000 0.413 27 K N 1.233 121.357 120.400 -0.460 0.000 2.044 27 K HA -0.208 4.112 4.320 0.000 0.000 0.210 27 K C 2.166 178.622 176.600 -0.241 0.000 1.049 27 K CA 1.852 58.002 56.287 -0.228 0.000 0.927 27 K CB -0.521 32.032 32.500 0.089 0.000 0.713 27 K HN 0.442 nan 8.250 nan 0.000 0.443 28 G N 1.143 109.758 108.800 -0.308 0.000 2.491 28 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 28 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 28 G C 1.119 175.932 174.900 -0.145 0.000 1.180 28 G CA 1.291 46.258 45.100 -0.221 0.000 0.774 28 G HN 0.475 nan 8.290 nan 0.000 0.562 29 F N -0.178 119.754 119.950 -0.030 0.000 2.647 29 F HA 0.555 5.082 4.527 -0.000 0.000 0.300 29 F C 1.627 177.384 175.800 -0.072 0.000 1.106 29 F CA -1.296 56.691 58.000 -0.020 0.000 1.313 29 F CB -0.578 38.450 39.000 0.046 0.000 1.007 29 F HN -0.009 nan 8.300 nan 0.000 0.536 30 L N 0.303 121.526 121.223 0.001 0.000 2.013 30 L HA -0.252 4.088 4.340 0.000 0.000 0.212 30 L C 2.321 179.189 176.870 -0.003 0.000 1.073 30 L CA 1.758 56.558 54.840 -0.068 0.000 0.753 30 L CB -0.517 41.395 42.059 -0.244 0.000 0.890 30 L HN 0.305 nan 8.230 nan 0.000 0.432 31 Q N -0.602 119.207 119.800 0.016 0.000 2.500 31 Q HA -0.153 4.187 4.340 0.000 0.000 0.213 31 Q C 1.157 177.173 176.000 0.026 0.000 0.974 31 Q CA 0.528 56.345 55.803 0.024 0.000 0.918 31 Q CB 0.047 28.805 28.738 0.033 0.000 0.980 31 Q HN 0.431 nan 8.270 nan 0.000 0.505 32 E N -0.505 119.724 120.200 0.049 0.000 2.476 32 E HA 0.053 4.403 4.350 0.000 0.000 0.191 32 E C 1.046 177.647 176.600 0.003 0.000 1.064 32 E CA 0.502 56.924 56.400 0.037 0.000 0.866 32 E CB 0.729 30.480 29.700 0.084 0.000 0.952 32 E HN 0.496 nan 8.360 nan 0.000 0.492 33 G N 0.614 109.412 108.800 -0.004 0.000 2.179 33 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 33 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 33 G C 0.722 175.609 174.900 -0.021 0.000 0.990 33 G CA 0.312 45.399 45.100 -0.022 0.000 0.646 33 G HN 0.682 nan 8.290 nan 0.000 0.517 34 A N 0.774 123.590 122.820 -0.007 0.000 5.695 34 A HA 0.379 4.699 4.320 0.000 0.000 0.297 34 A C 1.865 179.440 177.584 -0.016 0.000 1.947 34 A CA 3.069 55.103 52.037 -0.005 0.000 0.717 34 A CB -1.496 17.502 19.000 -0.004 0.000 1.252 34 A HN 2.688 nan 8.150 nan 0.000 0.378 35 A N -2.679 120.136 122.820 -0.009 0.000 2.839 35 A HA 0.005 4.325 4.320 0.000 0.000 0.290 35 A C -0.009 177.573 177.584 -0.004 0.000 1.436 35 A CA 0.992 53.026 52.037 -0.005 0.000 0.731 35 A CB -2.475 16.520 19.000 -0.008 0.000 1.068 35 A HN 1.965 nan 8.150 nan 0.000 0.457 36 I N 1.065 121.638 120.570 0.004 0.000 2.342 36 I HA 0.439 4.609 4.170 0.000 0.000 0.291 36 I C 0.584 176.715 176.117 0.023 0.000 1.010 36 I CA -0.064 61.245 61.300 0.016 0.000 1.308 36 I CB 1.735 39.761 38.000 0.043 0.000 1.400 36 I HN 0.405 nan 8.210 nan 0.000 0.488 37 T N 5.653 120.220 114.554 0.020 0.000 2.824 37 T HA 0.498 4.848 4.350 0.000 0.000 0.282 37 T C -0.355 174.363 174.700 0.031 0.000 0.993 37 T CA -0.506 61.609 62.100 0.026 0.000 0.967 37 T CB 2.016 70.894 68.868 0.017 0.000 0.960 37 T HN 0.182 nan 8.240 nan 0.000 0.441 38 V N 3.316 123.256 119.914 0.043 0.000 2.417 38 V HA 0.541 4.661 4.120 0.000 0.000 0.291 38 V C -0.328 175.785 176.094 0.031 0.000 1.024 38 V CA -0.797 61.530 62.300 0.046 0.000 0.861 38 V CB 1.755 33.621 31.823 0.072 0.000 0.985 38 V HN 0.697 nan 8.190 nan 0.000 0.436 39 V N 4.231 124.157 119.914 0.020 0.000 2.326 39 V HA 0.901 5.021 4.120 0.000 0.000 0.281 39 V C 0.185 176.281 176.094 0.003 0.000 1.015 39 V CA -0.032 62.273 62.300 0.008 0.000 0.823 39 V CB 1.138 32.962 31.823 0.001 0.000 1.009 39 V HN 1.114 nan 8.190 nan 0.000 0.436 40 A N 6.089 128.910 122.820 0.001 0.000 2.612 40 A HA 0.851 5.171 4.320 0.000 0.000 0.293 40 A C -2.698 174.880 177.584 -0.009 0.000 1.075 40 A CA -1.124 50.910 52.037 -0.005 0.000 0.680 40 A CB 1.698 20.701 19.000 0.006 0.000 1.279 40 A HN 0.467 nan 8.150 nan 0.000 0.411 41 P HA -0.027 nan 4.420 nan 0.000 0.214 41 P C 0.548 177.843 177.300 -0.009 0.000 1.163 41 P CA 1.748 64.838 63.100 -0.017 0.000 0.883 41 P CB 0.156 31.843 31.700 -0.021 0.000 0.788 42 T N -0.612 113.939 114.554 -0.005 0.000 2.885 42 T HA 0.502 4.852 4.350 0.000 0.000 0.285 42 T C -0.230 174.473 174.700 0.006 0.000 1.019 42 T CA -0.676 61.423 62.100 -0.002 0.000 1.010 42 T CB 1.926 70.791 68.868 -0.005 0.000 1.022 42 T HN -0.183 nan 8.240 nan 0.000 0.466 43 V N -0.375 119.544 119.914 0.009 0.000 3.204 43 V HA 0.939 5.059 4.120 0.000 0.000 0.316 43 V C 0.210 176.306 176.094 0.003 0.000 1.160 43 V CA -1.085 61.225 62.300 0.018 0.000 1.044 43 V CB 1.496 33.342 31.823 0.039 0.000 1.136 43 V HN 0.986 nan 8.190 nan 0.000 0.455 44 S N 0.248 115.949 115.700 0.001 0.000 2.693 44 S HA 0.692 5.162 4.470 0.000 0.000 0.276 44 S C 1.311 175.872 174.600 -0.064 0.000 1.192 44 S CA -0.026 58.156 58.200 -0.030 0.000 0.994 44 S CB 1.198 64.379 63.200 -0.033 0.000 1.012 44 S HN 1.873 nan 8.310 nan 0.000 0.550 45 A N 0.973 123.740 122.820 -0.088 0.000 1.917 45 A HA -0.137 4.183 4.320 0.000 0.000 0.219 45 A C 1.971 179.433 177.584 -0.203 0.000 1.182 45 A CA 2.068 54.034 52.037 -0.117 0.000 0.633 45 A CB -1.325 17.610 19.000 -0.109 0.000 0.819 45 A HN 0.931 nan 8.150 nan 0.000 0.448 46 E N -0.106 119.918 120.200 -0.293 0.000 2.077 46 E HA -0.113 4.237 4.350 0.000 0.000 0.193 46 E C 1.802 177.982 176.600 -0.701 0.000 0.989 46 E CA 1.331 57.361 56.400 -0.617 0.000 0.800 46 E CB -0.341 28.935 29.700 -0.706 0.000 0.746 46 E HN 0.717 nan 8.360 nan 0.000 0.452 47 I N 1.199 121.632 120.570 -0.230 0.000 2.252 47 I HA -0.260 3.910 4.170 0.000 0.000 0.245 47 I C 1.963 178.129 176.117 0.083 0.000 1.102 47 I CA 0.715 62.100 61.300 0.143 0.000 1.385 47 I CB -0.310 37.810 38.000 0.200 0.000 1.064 47 I HN 0.132 nan 8.210 nan 0.000 0.414 48 N N 0.638 119.326 118.700 -0.019 0.000 2.069 48 N HA -0.243 4.497 4.740 0.000 0.000 0.191 48 N C 1.883 177.376 175.510 -0.028 0.000 1.031 48 N CA 1.483 54.525 53.050 -0.014 0.000 0.852 48 N CB -0.289 38.177 38.487 -0.035 0.000 1.018 48 N HN 0.293 nan 8.380 nan 0.000 0.423 49 E N 0.580 120.703 120.200 -0.128 0.000 2.085 49 E HA -0.143 4.207 4.350 0.000 0.000 0.194 49 E C 1.816 178.399 176.600 -0.028 0.000 0.994 49 E CA 1.088 57.407 56.400 -0.133 0.000 0.801 49 E CB -0.260 29.287 29.700 -0.255 0.000 0.743 49 E HN 0.376 nan 8.360 nan 0.000 0.453 50 W N 1.304 122.608 121.300 0.007 0.000 2.358 50 W HA -0.075 4.585 4.660 -0.000 0.000 0.303 50 W C 2.208 178.736 176.519 0.015 0.000 1.208 50 W CA 1.242 58.594 57.345 0.012 0.000 1.274 50 W CB -1.080 28.389 29.460 0.015 0.000 1.138 50 W HN 0.338 nan 8.180 nan 0.000 0.515 51 E N 0.485 120.829 120.200 0.241 0.000 2.058 51 E HA -0.211 4.139 4.350 0.000 0.000 0.194 51 E C 2.223 178.883 176.600 0.100 0.000 0.997 51 E CA 1.960 58.445 56.400 0.142 0.000 0.801 51 E CB -0.272 29.489 29.700 0.102 0.000 0.746 51 E HN 0.030 nan 8.360 nan 0.000 0.450 52 A N 0.944 123.812 122.820 0.078 0.000 2.019 52 A HA -0.118 4.202 4.320 0.000 0.000 0.219 52 A C 1.826 179.446 177.584 0.060 0.000 1.164 52 A CA 1.135 53.203 52.037 0.052 0.000 0.644 52 A CB -0.155 18.861 19.000 0.026 0.000 0.805 52 A HN 0.095 nan 8.150 nan 0.000 0.449 53 K N -1.051 119.404 120.400 0.090 0.000 2.444 53 K HA 0.172 4.492 4.320 0.000 0.000 0.193 53 K C 1.013 177.664 176.600 0.085 0.000 1.024 53 K CA 0.685 57.026 56.287 0.091 0.000 1.077 53 K CB -0.119 32.455 32.500 0.123 0.000 0.833 53 K HN 0.749 nan 8.250 nan 0.000 0.517 54 G N 2.222 111.071 108.800 0.083 0.000 2.147 54 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 54 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 54 G C 0.707 175.646 174.900 0.065 0.000 1.005 54 G CA 0.424 45.563 45.100 0.064 0.000 0.713 54 G HN 0.440 nan 8.290 nan 0.000 0.515 55 Q N -1.571 118.284 119.800 0.091 0.000 2.339 55 Q HA 0.408 4.748 4.340 0.000 0.000 0.205 55 Q C 0.461 176.478 176.000 0.028 0.000 0.925 55 Q CA 0.676 56.512 55.803 0.055 0.000 0.898 55 Q CB 0.618 29.396 28.738 0.067 0.000 1.013 55 Q HN 0.491 nan 8.270 nan 0.000 0.504 56 L N -0.372 120.893 121.223 0.071 0.000 2.424 56 L HA 0.424 4.764 4.340 0.000 0.000 0.258 56 L C -0.814 176.098 176.870 0.069 0.000 0.995 56 L CA -0.547 54.332 54.840 0.065 0.000 0.821 56 L CB 2.168 44.290 42.059 0.106 0.000 1.383 56 L HN -0.195 nan 8.230 nan 0.000 0.410 57 R N -0.026 120.506 120.500 0.053 0.000 2.460 57 R HA 0.852 5.192 4.340 0.000 0.000 0.303 57 R C -1.214 175.116 176.300 0.051 0.000 0.968 57 R CA -0.541 55.588 56.100 0.047 0.000 0.889 57 R CB 1.821 32.141 30.300 0.033 0.000 1.123 57 R HN 0.397 nan 8.270 nan 0.000 0.455 58 V N 2.861 122.803 119.914 0.048 0.000 2.667 58 V HA 0.453 4.573 4.120 0.000 0.000 0.308 58 V C -0.439 175.671 176.094 0.027 0.000 1.048 58 V CA -0.888 61.438 62.300 0.043 0.000 0.928 58 V CB 2.063 33.915 31.823 0.048 0.000 1.004 58 V HN 0.663 nan 8.190 nan 0.000 0.444 59 K N 2.975 123.387 120.400 0.020 0.000 2.604 59 K HA 0.473 4.793 4.320 0.000 0.000 0.247 59 K C -0.688 175.914 176.600 0.003 0.000 0.956 59 K CA -0.645 55.648 56.287 0.009 0.000 0.896 59 K CB 1.853 34.356 32.500 0.005 0.000 1.131 59 K HN 0.475 nan 8.250 nan 0.000 0.440 60 R N 3.511 124.011 120.500 0.001 0.000 2.893 60 R HA 0.050 4.390 4.340 0.000 0.000 0.243 60 R C -0.191 176.100 176.300 -0.016 0.000 1.481 60 R CA 0.132 56.229 56.100 -0.005 0.000 1.250 60 R CB -0.048 30.250 30.300 -0.003 0.000 1.213 60 R HN 0.529 nan 8.270 nan 0.000 0.609 61 K N 0.021 120.406 120.400 -0.024 0.000 2.522 61 K HA 0.389 4.709 4.320 0.000 0.000 0.275 61 K C -1.130 175.435 176.600 -0.059 0.000 1.006 61 K CA -1.266 54.996 56.287 -0.041 0.000 0.890 61 K CB 1.494 33.969 32.500 -0.042 0.000 1.475 61 K HN -0.079 nan 8.250 nan 0.000 0.441 62 K N 1.254 121.603 120.400 -0.085 0.000 2.339 62 K HA 0.141 4.461 4.320 0.000 0.000 0.286 62 K C -0.012 176.486 176.600 -0.171 0.000 1.050 62 K CA -0.667 55.540 56.287 -0.134 0.000 0.956 62 K CB 1.334 33.738 32.500 -0.159 0.000 0.990 62 K HN 0.393 nan 8.250 nan 0.000 0.475 63 V N 3.134 122.938 119.914 -0.183 0.000 2.694 63 V HA 0.190 4.310 4.120 0.000 0.000 0.306 63 V C 0.510 176.398 176.094 -0.344 0.000 1.054 63 V CA 0.849 63.047 62.300 -0.169 0.000 1.161 63 V CB 0.246 32.021 31.823 -0.080 0.000 0.916 63 V HN 0.896 nan 8.190 nan 0.000 0.490 64 G N 3.715 112.427 108.800 -0.148 0.000 2.730 64 G HA2 0.450 4.410 3.960 0.000 0.000 0.289 64 G HA3 0.450 4.410 3.960 0.000 0.000 0.289 64 G C 0.403 175.430 174.900 0.210 0.000 1.341 64 G CA 0.148 45.204 45.100 -0.074 0.000 0.932 64 G HN 0.901 nan 8.290 nan 0.000 0.481 65 E N -0.425 119.940 120.200 0.275 0.000 2.267 65 E HA -0.207 4.143 4.350 0.000 0.000 0.197 65 E C 1.597 178.252 176.600 0.092 0.000 0.998 65 E CA 1.708 58.193 56.400 0.140 0.000 0.830 65 E CB -0.037 29.708 29.700 0.075 0.000 0.751 65 E HN 0.581 nan 8.360 nan 0.000 0.491 66 E N 1.386 121.629 120.200 0.072 0.000 2.274 66 E HA -0.190 4.160 4.350 0.000 0.000 0.194 66 E C 0.836 177.462 176.600 0.043 0.000 0.996 66 E CA 0.994 57.422 56.400 0.046 0.000 0.840 66 E CB -0.097 29.621 29.700 0.030 0.000 0.772 66 E HN 0.399 nan 8.360 nan 0.000 0.491 67 D N 1.002 121.434 120.400 0.053 0.000 2.323 67 D HA 0.042 4.682 4.640 0.000 0.000 0.209 67 D C 1.550 177.880 176.300 0.051 0.000 0.973 67 D CA 0.410 54.437 54.000 0.045 0.000 0.874 67 D CB 0.263 41.086 40.800 0.040 0.000 0.930 67 D HN 0.287 nan 8.370 nan 0.000 0.521 68 L N 0.874 122.137 121.223 0.066 0.000 2.741 68 L HA 0.241 4.581 4.340 0.000 0.000 0.237 68 L C 0.231 177.128 176.870 0.045 0.000 1.178 68 L CA -0.086 54.789 54.840 0.058 0.000 0.973 68 L CB 0.012 42.116 42.059 0.074 0.000 1.255 68 L HN -0.236 nan 8.230 nan 0.000 0.498 69 L N 0.681 121.929 121.223 0.042 0.000 2.292 69 L HA 0.305 4.645 4.340 0.000 0.000 0.284 69 L C 0.375 177.269 176.870 0.040 0.000 1.065 69 L CA -0.622 54.240 54.840 0.038 0.000 0.806 69 L CB 0.596 42.675 42.059 0.034 0.000 1.175 69 L HN 0.227 nan 8.230 nan 0.000 0.431 70 N N 0.982 119.707 118.700 0.043 0.000 2.701 70 N HA -0.155 4.585 4.740 0.000 0.000 0.250 70 N C -0.622 174.931 175.510 0.072 0.000 1.046 70 N CA 0.487 53.570 53.050 0.054 0.000 0.733 70 N CB -1.269 37.245 38.487 0.045 0.000 0.973 70 N HN 0.306 nan 8.380 nan 0.000 0.541 71 V N 1.201 121.157 119.914 0.070 0.000 2.406 71 V HA 0.154 4.274 4.120 0.000 0.000 0.272 71 V C 1.564 177.738 176.094 0.133 0.000 1.043 71 V CA -0.621 61.730 62.300 0.086 0.000 0.915 71 V CB 1.014 32.863 31.823 0.043 0.000 0.988 71 V HN 0.193 nan 8.190 nan 0.000 0.466 72 F N 5.483 125.453 119.950 0.034 0.000 2.113 72 F HA 0.065 4.592 4.527 0.000 0.000 0.297 72 F C 0.564 176.445 175.800 0.135 0.000 1.103 72 F CA 1.249 59.281 58.000 0.053 0.000 1.248 72 F CB 0.135 39.152 39.000 0.028 0.000 0.999 72 F HN 0.378 nan 8.300 nan 0.000 0.475 73 F N 1.244 121.116 119.950 -0.130 0.000 2.562 73 F HA 0.509 5.035 4.527 -0.000 0.000 0.319 73 F C -1.172 174.552 175.800 -0.127 0.000 1.154 73 F CA -2.241 55.619 58.000 -0.233 0.000 0.931 73 F CB 0.874 39.738 39.000 -0.226 0.000 1.198 73 F HN -0.213 nan 8.300 nan 0.000 0.444 74 I N 6.478 126.894 120.570 -0.256 0.000 2.378 74 I HA 0.437 4.607 4.170 0.000 0.000 0.291 74 I C -0.906 174.901 176.117 -0.517 0.000 0.992 74 I CA -1.033 60.070 61.300 -0.327 0.000 1.154 74 I CB 1.886 39.822 38.000 -0.107 0.000 1.315 74 I HN 0.251 nan 8.210 nan 0.000 0.448 75 V N 7.383 127.019 119.914 -0.463 0.000 2.334 75 V HA 0.217 4.337 4.120 0.000 0.000 0.281 75 V C 0.065 176.096 176.094 -0.106 0.000 1.016 75 V CA -0.658 61.461 62.300 -0.301 0.000 0.832 75 V CB 1.542 33.237 31.823 -0.214 0.000 0.999 75 V HN 0.404 nan 8.190 nan 0.000 0.439 76 V N 5.302 125.185 119.914 -0.052 0.000 2.267 76 V HA 0.263 4.383 4.120 0.000 0.000 0.254 76 V C 1.310 177.410 176.094 0.010 0.000 1.144 76 V CA 0.494 62.791 62.300 -0.005 0.000 0.992 76 V CB 0.378 32.210 31.823 0.016 0.000 1.199 76 V HN 0.988 nan 8.190 nan 0.000 0.493 77 A N 3.147 125.974 122.820 0.012 0.000 1.929 77 A HA -0.017 4.303 4.320 0.000 0.000 0.216 77 A C 1.612 179.209 177.584 0.021 0.000 1.176 77 A CA 1.233 53.282 52.037 0.021 0.000 0.628 77 A CB -0.222 18.793 19.000 0.024 0.000 0.816 77 A HN 0.606 nan 8.150 nan 0.000 0.444 78 T N -0.238 114.328 114.554 0.020 0.000 2.855 78 T HA 0.047 4.397 4.350 0.000 0.000 0.314 78 T C 0.850 175.562 174.700 0.021 0.000 1.077 78 T CA 0.066 62.177 62.100 0.019 0.000 1.095 78 T CB 0.107 68.985 68.868 0.016 0.000 0.987 78 T HN 0.330 nan 8.240 nan 0.000 0.546 79 N N 1.815 120.526 118.700 0.018 0.000 2.280 79 N HA 0.057 4.797 4.740 0.000 0.000 0.192 79 N C 0.586 176.108 175.510 0.020 0.000 1.109 79 N CA 0.131 53.193 53.050 0.019 0.000 0.855 79 N CB 0.046 38.543 38.487 0.016 0.000 0.974 79 N HN 0.672 nan 8.380 nan 0.000 0.482 80 D N 1.007 121.418 120.400 0.019 0.000 2.403 80 D HA -0.035 4.605 4.640 0.000 0.000 0.260 80 D C 0.675 176.990 176.300 0.024 0.000 1.243 80 D CA 0.231 54.241 54.000 0.017 0.000 0.918 80 D CB 0.100 40.904 40.800 0.008 0.000 0.939 80 D HN 0.099 nan 8.370 nan 0.000 0.507 81 Q N -1.604 118.214 119.800 0.030 0.000 1.887 81 Q HA -0.414 3.926 4.340 0.000 0.000 0.171 81 Q C 1.677 177.707 176.000 0.050 0.000 2.939 81 Q CA 2.273 58.097 55.803 0.035 0.000 0.197 81 Q CB -1.628 27.126 28.738 0.027 0.000 0.214 81 Q HN 0.423 nan 8.270 nan 0.000 0.365 82 A N 0.166 123.015 122.820 0.048 0.000 1.898 82 A HA 0.035 4.355 4.320 0.000 0.000 0.214 82 A C 2.124 179.768 177.584 0.101 0.000 1.183 82 A CA 1.558 53.636 52.037 0.068 0.000 0.622 82 A CB -0.246 18.778 19.000 0.041 0.000 0.824 82 A HN 0.239 nan 8.150 nan 0.000 0.444 83 V N 1.157 121.110 119.914 0.066 0.000 2.295 83 V HA -0.281 3.839 4.120 0.000 0.000 0.246 83 V C 2.318 178.496 176.094 0.140 0.000 1.049 83 V CA 2.089 64.438 62.300 0.082 0.000 1.024 83 V CB -0.992 30.847 31.823 0.027 0.000 0.648 83 V HN 0.572 nan 8.190 nan 0.000 0.447 84 N N 0.247 119.004 118.700 0.095 0.000 2.061 84 N HA -0.255 4.485 4.740 0.000 0.000 0.193 84 N C 1.938 177.508 175.510 0.101 0.000 1.030 84 N CA 1.889 54.990 53.050 0.086 0.000 0.856 84 N CB -0.174 38.347 38.487 0.056 0.000 1.023 84 N HN 0.407 nan 8.380 nan 0.000 0.424 85 K N 0.950 121.415 120.400 0.109 0.000 2.002 85 K HA -0.116 4.204 4.320 0.000 0.000 0.209 85 K C 1.958 178.651 176.600 0.154 0.000 1.048 85 K CA 1.011 57.361 56.287 0.106 0.000 0.930 85 K CB -0.722 31.837 32.500 0.098 0.000 0.714 85 K HN 0.069 nan 8.250 nan 0.000 0.438 86 F N 0.397 120.400 119.950 0.089 0.000 2.065 86 F HA -0.259 4.268 4.527 0.000 0.000 0.298 86 F C 1.786 177.723 175.800 0.228 0.000 1.112 86 F CA 1.834 59.933 58.000 0.164 0.000 1.212 86 F CB -0.465 38.565 39.000 0.050 0.000 0.975 86 F HN -0.114 nan 8.300 nan 0.000 0.476 87 V N 0.818 120.889 119.914 0.261 0.000 2.255 87 V HA -0.324 3.796 4.120 0.000 0.000 0.247 87 V C 2.601 178.711 176.094 0.026 0.000 1.051 87 V CA 2.228 64.614 62.300 0.143 0.000 1.018 87 V CB -0.787 31.121 31.823 0.141 0.000 0.641 87 V HN 0.275 nan 8.190 nan 0.000 0.445 88 K N 0.028 120.443 120.400 0.026 0.000 2.113 88 K HA -0.229 4.091 4.320 0.000 0.000 0.208 88 K C 2.127 178.677 176.600 -0.083 0.000 1.047 88 K CA 1.820 58.097 56.287 -0.016 0.000 0.928 88 K CB -0.264 32.236 32.500 0.001 0.000 0.716 88 K HN 0.598 nan 8.250 nan 0.000 0.446 89 Q N -1.317 118.403 119.800 -0.134 0.000 2.378 89 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 89 Q C 0.679 176.324 176.000 -0.592 0.000 0.954 89 Q CA 0.912 56.519 55.803 -0.328 0.000 0.901 89 Q CB 0.110 28.622 28.738 -0.376 0.000 0.981 89 Q HN 0.502 nan 8.270 nan 0.000 0.483 90 H N -0.676 118.210 119.070 -0.306 0.000 2.784 90 H HA 0.222 4.778 4.556 0.000 0.000 0.273 90 H C 0.263 175.493 175.328 -0.163 0.000 1.112 90 H CA -0.318 55.547 56.048 -0.305 0.000 1.162 90 H CB 0.518 29.936 29.762 -0.573 0.000 1.586 90 H HN 0.166 nan 8.280 nan 0.000 0.548 91 I N -1.647 118.891 120.570 -0.054 0.000 2.664 91 I HA 0.370 4.540 4.170 0.000 0.000 0.308 91 I C -0.064 176.028 176.117 -0.041 0.000 0.984 91 I CA -1.221 60.064 61.300 -0.026 0.000 1.213 91 I CB 1.608 39.600 38.000 -0.014 0.000 1.379 91 I HN -0.169 nan 8.210 nan 0.000 0.501 92 K N 2.677 123.062 120.400 -0.024 0.000 2.187 92 K HA 0.136 4.456 4.320 0.000 0.000 0.247 92 K C 0.845 177.428 176.600 -0.028 0.000 1.019 92 K CA -0.417 55.855 56.287 -0.026 0.000 0.893 92 K CB 0.286 32.779 32.500 -0.012 0.000 1.025 92 K HN 0.579 nan 8.250 nan 0.000 0.500 93 N N 1.431 120.115 118.700 -0.027 0.000 2.104 93 N HA -0.146 4.594 4.740 0.000 0.000 0.190 93 N C 0.338 175.834 175.510 -0.024 0.000 1.024 93 N CA 1.446 54.480 53.050 -0.027 0.000 0.853 93 N CB -0.057 38.416 38.487 -0.024 0.000 1.008 93 N HN 0.463 nan 8.380 nan 0.000 0.424 94 D N 0.383 120.770 120.400 -0.022 0.000 2.368 94 D HA -0.009 4.631 4.640 0.000 0.000 0.218 94 D C 0.214 176.491 176.300 -0.040 0.000 1.112 94 D CA -0.035 53.950 54.000 -0.026 0.000 0.834 94 D CB -0.080 40.709 40.800 -0.017 0.000 0.953 94 D HN 0.150 nan 8.370 nan 0.000 0.505 95 Q N 1.332 121.112 119.800 -0.033 0.000 2.239 95 Q HA 0.020 4.360 4.340 0.000 0.000 0.286 95 Q C -0.307 175.665 176.000 -0.047 0.000 1.102 95 Q CA 0.228 56.007 55.803 -0.039 0.000 0.936 95 Q CB 0.203 28.930 28.738 -0.018 0.000 1.127 95 Q HN 0.225 nan 8.270 nan 0.000 0.380 96 L N 5.431 126.595 121.223 -0.098 0.000 2.477 96 L HA 0.218 4.558 4.340 0.000 0.000 0.272 96 L C -0.472 176.478 176.870 0.133 0.000 1.157 96 L CA -0.416 54.388 54.840 -0.059 0.000 0.889 96 L CB -0.083 41.810 42.059 -0.277 0.000 1.158 96 L HN 0.545 nan 8.230 nan 0.000 0.473 97 V N 0.764 120.771 119.914 0.155 0.000 2.711 97 V HA 0.368 4.488 4.120 0.000 0.000 0.304 97 V C -0.474 175.729 176.094 0.182 0.000 1.097 97 V CA -0.907 61.475 62.300 0.138 0.000 0.906 97 V CB 1.717 33.566 31.823 0.044 0.000 1.015 97 V HN 0.784 nan 8.190 nan 0.000 0.427 98 N N 5.756 124.568 118.700 0.187 0.000 2.422 98 N HA 0.585 5.325 4.740 0.000 0.000 0.266 98 N C -0.777 174.771 175.510 0.064 0.000 1.007 98 N CA -0.443 52.706 53.050 0.164 0.000 0.941 98 N CB 1.164 39.787 38.487 0.227 0.000 1.115 98 N HN 0.769 nan 8.380 nan 0.000 0.492 106 G N 0.168 108.982 108.800 0.025 0.000 2.787 106 G HA2 0.048 4.008 3.960 0.000 0.000 0.685 106 G HA3 0.048 4.008 3.960 0.000 0.000 0.685 106 G C -0.185 174.736 174.900 0.035 0.000 1.437 106 G CA 0.271 45.393 45.100 0.037 0.000 0.872 106 G HN 0.837 nan 8.290 nan 0.000 0.566 107 N N -1.194 117.531 118.700 0.042 0.000 2.194 107 N HA 0.291 5.031 4.740 0.000 0.000 0.231 107 N C -0.021 175.507 175.510 0.030 0.000 1.247 107 N CA -0.083 52.983 53.050 0.027 0.000 0.884 107 N CB 0.766 39.257 38.487 0.006 0.000 1.146 107 N HN 0.565 nan 8.380 nan 0.000 0.516 108 I N 1.182 121.792 120.570 0.066 0.000 2.478 108 I HA 0.324 4.494 4.170 0.000 0.000 0.287 108 I C -0.592 175.587 176.117 0.104 0.000 1.042 108 I CA -0.373 60.968 61.300 0.068 0.000 1.067 108 I CB 1.803 39.865 38.000 0.104 0.000 1.233 108 I HN 0.087 nan 8.210 nan 0.000 0.431 109 Q N 5.280 125.121 119.800 0.069 0.000 2.245 109 Q HA 0.635 4.975 4.340 0.000 0.000 0.256 109 Q C -0.844 175.204 176.000 0.080 0.000 0.942 109 Q CA -0.761 55.087 55.803 0.076 0.000 0.896 109 Q CB 3.046 31.813 28.738 0.050 0.000 1.272 109 Q HN 0.485 nan 8.270 nan 0.000 0.442 110 I N 4.681 125.312 120.570 0.102 0.000 2.328 110 I HA 0.294 4.464 4.170 0.000 0.000 0.287 110 I C -1.810 174.346 176.117 0.065 0.000 1.012 110 I CA -1.812 59.550 61.300 0.103 0.000 1.195 110 I CB 1.108 39.211 38.000 0.171 0.000 1.350 110 I HN 0.401 nan 8.210 nan 0.000 0.464 111 P HA 0.310 nan 4.420 nan 0.000 0.276 111 P C -0.426 176.896 177.300 0.038 0.000 1.244 111 P CA -0.485 62.633 63.100 0.030 0.000 0.801 111 P CB 1.038 32.743 31.700 0.009 0.000 1.006 112 A N 2.511 125.355 122.820 0.040 0.000 2.567 112 A HA 0.273 4.593 4.320 0.000 0.000 0.240 112 A C 0.523 178.146 177.584 0.065 0.000 1.053 112 A CA 0.395 52.464 52.037 0.054 0.000 0.755 112 A CB -0.476 18.556 19.000 0.054 0.000 0.978 112 A HN 0.693 nan 8.150 nan 0.000 0.507 113 Q N 0.746 120.603 119.800 0.095 0.000 2.630 113 Q HA 0.781 5.121 4.340 0.000 0.000 0.295 113 Q C -1.050 175.081 176.000 0.218 0.000 0.944 113 Q CA -0.879 54.981 55.803 0.095 0.000 0.766 113 Q CB 1.430 30.171 28.738 0.006 0.000 1.471 113 Q HN 1.126 nan 8.270 nan 0.000 0.416 114 F N -1.361 118.576 119.950 -0.021 0.000 2.662 114 F HA 0.866 5.393 4.527 -0.000 0.000 0.312 114 F C -1.216 174.571 175.800 -0.022 0.000 1.113 114 F CA -0.646 57.347 58.000 -0.011 0.000 0.951 114 F CB 1.849 40.849 39.000 0.000 0.000 1.344 114 F HN 0.828 nan 8.300 nan 0.000 0.462 115 S N 1.071 116.762 115.700 -0.015 0.000 2.599 115 S HA 0.779 5.249 4.470 0.000 0.000 0.287 115 S C -1.233 173.405 174.600 0.062 0.000 1.105 115 S CA -1.084 57.044 58.200 -0.119 0.000 0.899 115 S CB 2.294 65.454 63.200 -0.067 0.000 1.100 115 S HN 0.759 nan 8.310 nan 0.000 0.482 116 R N 1.280 121.796 120.500 0.026 0.000 2.547 116 R HA 0.548 4.888 4.340 0.000 0.000 0.280 116 R C 1.099 177.451 176.300 0.087 0.000 1.630 116 R CA 0.128 56.304 56.100 0.128 0.000 1.470 116 R CB -0.011 30.426 30.300 0.228 0.000 1.178 116 R HN 1.315 nan 8.270 nan 0.000 0.591 117 G N 2.461 111.295 108.800 0.057 0.000 2.596 117 G HA2 -0.436 3.524 3.960 0.000 0.000 0.304 117 G HA3 -0.436 3.524 3.960 0.000 0.000 0.304 117 G C 0.936 175.822 174.900 -0.023 0.000 1.189 117 G CA 0.421 45.533 45.100 0.021 0.000 0.986 117 G HN 0.546 nan 8.290 nan 0.000 0.548 118 R N -0.183 120.295 120.500 -0.037 0.000 2.189 118 R HA 0.130 4.470 4.340 0.000 0.000 0.223 118 R C 1.416 177.671 176.300 -0.075 0.000 1.092 118 R CA 0.674 56.732 56.100 -0.070 0.000 0.989 118 R CB -0.275 29.977 30.300 -0.081 0.000 0.876 118 R HN 0.408 nan 8.270 nan 0.000 0.457 119 L N 1.451 122.640 121.223 -0.057 0.000 2.410 119 L HA 0.070 4.410 4.340 0.000 0.000 0.273 119 L C -0.422 176.317 176.870 -0.218 0.000 1.152 119 L CA 0.399 55.166 54.840 -0.123 0.000 0.855 119 L CB 1.092 43.096 42.059 -0.091 0.000 1.129 119 L HN -0.014 nan 8.230 nan 0.000 0.463 120 S N 5.252 120.780 115.700 -0.286 0.000 2.541 120 S HA 0.802 5.272 4.470 0.000 0.000 0.280 120 S C -0.899 173.422 174.600 -0.467 0.000 1.112 120 S CA -0.925 57.045 58.200 -0.382 0.000 0.925 120 S CB 1.354 64.409 63.200 -0.242 0.000 1.067 120 S HN 0.543 nan 8.310 nan 0.000 0.479 121 L N 1.770 122.589 121.223 -0.674 0.000 2.381 121 L HA 0.861 5.201 4.340 0.000 0.000 0.274 121 L C -0.223 176.468 176.870 -0.298 0.000 0.988 121 L CA -0.781 53.756 54.840 -0.505 0.000 0.824 121 L CB 1.958 43.672 42.059 -0.574 0.000 1.263 121 L HN 0.953 nan 8.230 nan 0.000 0.410 122 A N 4.019 126.745 122.820 -0.157 0.000 2.365 122 A HA 0.950 5.270 4.320 0.000 0.000 0.318 122 A C -0.979 176.588 177.584 -0.029 0.000 1.091 122 A CA -0.445 51.552 52.037 -0.066 0.000 0.763 122 A CB 1.250 20.207 19.000 -0.070 0.000 1.248 122 A HN 0.561 nan 8.150 nan 0.000 0.442 123 I N 1.365 121.941 120.570 0.010 0.000 2.498 123 I HA 0.576 4.746 4.170 0.000 0.000 0.290 123 I C 0.167 176.293 176.117 0.016 0.000 1.032 123 I CA -0.040 61.271 61.300 0.019 0.000 1.073 123 I CB 2.430 40.459 38.000 0.048 0.000 1.251 123 I HN 0.697 nan 8.210 nan 0.000 0.426 124 S N 1.292 116.998 115.700 0.010 0.000 2.618 124 S HA 0.706 5.176 4.470 0.000 0.000 0.277 124 S C -0.063 174.544 174.600 0.013 0.000 1.138 124 S CA -0.277 57.931 58.200 0.013 0.000 0.844 124 S CB 1.819 65.024 63.200 0.009 0.000 1.127 124 S HN 0.690 nan 8.310 nan 0.000 0.474 125 T N -3.058 111.505 114.554 0.015 0.000 3.288 125 T HA 0.314 4.664 4.350 0.000 0.000 0.293 125 T C -0.060 174.649 174.700 0.014 0.000 1.008 125 T CA 0.260 62.368 62.100 0.014 0.000 0.929 125 T CB -0.586 68.291 68.868 0.015 0.000 1.152 125 T HN 0.746 nan 8.240 nan 0.000 0.517 126 D N 1.563 121.972 120.400 0.015 0.000 2.686 126 D HA -0.161 4.479 4.640 0.000 0.000 0.235 126 D C 1.400 177.710 176.300 0.017 0.000 1.160 126 D CA 1.744 55.753 54.000 0.016 0.000 0.645 126 D CB -1.590 39.219 40.800 0.016 0.000 1.039 126 D HN 1.074 nan 8.370 nan 0.000 0.423 127 G N -1.242 107.568 108.800 0.017 0.000 2.196 127 G HA2 -0.314 3.646 3.960 0.000 0.000 0.268 127 G HA3 -0.314 3.646 3.960 0.000 0.000 0.268 127 G C 1.364 176.273 174.900 0.015 0.000 0.975 127 G CA 1.298 46.408 45.100 0.017 0.000 0.648 127 G HN 1.284 nan 8.290 nan 0.000 0.538 128 A N -0.660 122.168 122.820 0.014 0.000 1.898 128 A HA 0.474 4.794 4.320 0.000 0.000 0.216 128 A C 1.692 179.283 177.584 0.012 0.000 1.181 128 A CA 2.362 54.407 52.037 0.013 0.000 0.620 128 A CB 0.008 19.016 19.000 0.012 0.000 0.819 128 A HN 1.505 nan 8.150 nan 0.000 0.442 129 S N -0.980 114.728 115.700 0.013 0.000 2.356 129 S HA 0.414 4.884 4.470 0.000 0.000 0.171 129 S C -2.254 172.355 174.600 0.015 0.000 1.399 129 S CA -0.949 57.259 58.200 0.013 0.000 1.225 129 S CB 1.155 64.362 63.200 0.012 0.000 1.271 129 S HN 0.173 nan 8.310 nan 0.000 0.427 130 P HA -0.070 nan 4.420 nan 0.000 0.220 130 P C 1.415 178.724 177.300 0.016 0.000 1.148 130 P CA 0.700 63.810 63.100 0.017 0.000 0.803 130 P CB 0.137 31.847 31.700 0.017 0.000 0.782 131 L N -1.307 119.924 121.223 0.013 0.000 2.093 131 L HA -0.126 4.214 4.340 0.000 0.000 0.208 131 L C 2.595 179.472 176.870 0.012 0.000 1.085 131 L CA 0.701 55.548 54.840 0.011 0.000 0.755 131 L CB -0.976 41.088 42.059 0.009 0.000 0.904 131 L HN -0.031 nan 8.230 nan 0.000 0.435 132 L N -0.439 120.792 121.223 0.013 0.000 2.046 132 L HA -0.199 4.141 4.340 0.000 0.000 0.208 132 L C 2.442 179.323 176.870 0.018 0.000 1.077 132 L CA 2.058 56.906 54.840 0.015 0.000 0.747 132 L CB -0.793 41.275 42.059 0.015 0.000 0.896 132 L HN 0.111 nan 8.230 nan 0.000 0.432 133 T N -0.279 114.287 114.554 0.021 0.000 2.720 133 T HA -0.257 4.093 4.350 0.000 0.000 0.268 133 T C 1.881 176.598 174.700 0.028 0.000 1.037 133 T CA 1.806 63.922 62.100 0.027 0.000 1.144 133 T CB -0.219 68.665 68.868 0.027 0.000 0.864 133 T HN 0.391 nan 8.240 nan 0.000 0.444 134 K N 0.612 121.025 120.400 0.021 0.000 2.063 134 K HA -0.176 4.144 4.320 0.000 0.000 0.208 134 K C 2.467 179.072 176.600 0.007 0.000 1.048 134 K CA 1.422 57.718 56.287 0.015 0.000 0.928 134 K CB -0.069 32.438 32.500 0.010 0.000 0.713 134 K HN 0.028 nan 8.250 nan 0.000 0.442 135 R N 1.186 121.691 120.500 0.008 0.000 2.075 135 R HA 0.006 4.346 4.340 0.000 0.000 0.232 135 R C 2.108 178.413 176.300 0.008 0.000 1.126 135 R CA 1.495 57.597 56.100 0.004 0.000 0.963 135 R CB -0.467 29.837 30.300 0.006 0.000 0.858 135 R HN 0.321 nan 8.270 nan 0.000 0.435 136 I N 0.631 121.213 120.570 0.021 0.000 2.226 136 I HA -0.274 3.896 4.170 0.000 0.000 0.245 136 I C 2.454 178.597 176.117 0.043 0.000 1.100 136 I CA 1.446 62.768 61.300 0.036 0.000 1.374 136 I CB -0.399 37.628 38.000 0.044 0.000 1.057 136 I HN 0.272 nan 8.210 nan 0.000 0.413 137 K N 1.384 121.808 120.400 0.040 0.000 2.032 137 K HA -0.245 4.075 4.320 0.000 0.000 0.209 137 K C 1.936 178.476 176.600 -0.099 0.000 1.048 137 K CA 1.862 58.167 56.287 0.029 0.000 0.927 137 K CB -0.045 32.482 32.500 0.046 0.000 0.712 137 K HN 0.352 nan 8.250 nan 0.000 0.441 138 E N 0.499 120.654 120.200 -0.075 0.000 2.038 138 E HA -0.209 4.141 4.350 0.000 0.000 0.195 138 E C 1.846 178.389 176.600 -0.095 0.000 1.000 138 E CA 1.663 58.003 56.400 -0.099 0.000 0.803 138 E CB -0.141 29.527 29.700 -0.053 0.000 0.750 138 E HN 0.398 nan 8.360 nan 0.000 0.448 139 D N 0.767 121.143 120.400 -0.040 0.000 2.123 139 D HA -0.152 4.488 4.640 0.000 0.000 0.196 139 D C 2.089 178.393 176.300 0.006 0.000 0.992 139 D CA 0.927 54.919 54.000 -0.012 0.000 0.833 139 D CB -0.255 40.553 40.800 0.015 0.000 0.954 139 D HN 0.169 nan 8.370 nan 0.000 0.455 140 L N 0.391 121.634 121.223 0.033 0.000 2.156 140 L HA -0.074 4.266 4.340 0.000 0.000 0.208 140 L C 2.445 179.338 176.870 0.039 0.000 1.095 140 L CA 0.581 55.528 54.840 0.179 0.000 0.770 140 L CB -0.174 42.087 42.059 0.337 0.000 0.914 140 L HN -0.079 nan 8.230 nan 0.000 0.439 141 S N -0.868 114.549 115.700 -0.471 0.000 2.383 141 S HA -0.178 4.292 4.470 0.000 0.000 0.227 141 S C 2.218 176.687 174.600 -0.220 0.000 1.026 141 S CA 1.492 59.248 58.200 -0.741 0.000 0.981 141 S CB -0.072 62.680 63.200 -0.746 0.000 0.818 141 S HN 0.419 nan 8.310 nan 0.000 0.472 142 S N 1.867 117.490 115.700 -0.130 0.000 2.356 142 S HA -0.112 4.358 4.470 0.000 0.000 0.223 142 S C 1.567 176.154 174.600 -0.022 0.000 1.032 142 S CA 1.596 59.763 58.200 -0.056 0.000 1.005 142 S CB -0.486 62.686 63.200 -0.047 0.000 0.867 142 S HN 0.590 nan 8.310 nan 0.000 0.449 143 N N -0.966 117.725 118.700 -0.014 0.000 2.409 143 N HA 0.058 4.798 4.740 0.000 0.000 0.179 143 N C -0.638 174.711 175.510 -0.267 0.000 1.032 143 N CA 0.642 53.620 53.050 -0.119 0.000 0.898 143 N CB 0.093 38.496 38.487 -0.139 0.000 0.971 143 N HN 0.412 nan 8.380 nan 0.000 0.441 144 Y N 0.781 121.129 120.300 0.080 0.000 2.464 144 Y HA 0.204 4.754 4.550 0.000 0.000 0.326 144 Y C -0.236 175.794 175.900 0.216 0.000 0.969 144 Y CA -1.458 56.690 58.100 0.080 0.000 1.270 144 Y CB 0.398 38.825 38.460 -0.056 0.000 1.103 144 Y HN 0.026 nan 8.280 nan 0.000 0.491 145 D N 0.161 120.792 120.400 0.385 0.000 2.539 145 D HA 0.133 4.773 4.640 0.000 0.000 0.280 145 D C 0.567 177.063 176.300 0.326 0.000 1.208 145 D CA -0.484 53.679 54.000 0.272 0.000 1.088 145 D CB 0.682 41.573 40.800 0.152 0.000 1.149 145 D HN 0.298 nan 8.370 nan 0.000 0.596 146 E N -0.776 119.549 120.200 0.208 0.000 2.338 146 E HA -0.079 4.271 4.350 0.000 0.000 0.197 146 E C 1.906 178.611 176.600 0.175 0.000 1.007 146 E CA 1.123 57.634 56.400 0.184 0.000 0.849 146 E CB -0.468 29.304 29.700 0.120 0.000 0.774 146 E HN 0.498 nan 8.360 nan 0.000 0.506 147 S N -0.337 115.450 115.700 0.145 0.000 2.419 147 S HA -0.221 4.249 4.470 0.000 0.000 0.233 147 S C 1.729 176.374 174.600 0.075 0.000 1.016 147 S CA 0.740 58.968 58.200 0.047 0.000 0.974 147 S CB -0.571 62.584 63.200 -0.074 0.000 0.786 147 S HN 0.342 nan 8.310 nan 0.000 0.492 148 Y N 2.527 122.950 120.300 0.205 0.000 2.509 148 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 148 Y C 2.873 178.897 175.900 0.207 0.000 1.133 148 Y CA 1.207 59.474 58.100 0.278 0.000 1.283 148 Y CB -0.735 37.898 38.460 0.289 0.000 1.001 148 Y HN 0.301 nan 8.280 nan 0.000 0.555 149 T N -0.239 114.483 114.554 0.280 0.000 2.668 149 T HA -0.236 4.114 4.350 0.000 0.000 0.262 149 T C 1.802 176.600 174.700 0.164 0.000 1.045 149 T CA 1.737 63.948 62.100 0.184 0.000 1.152 149 T CB -0.288 68.664 68.868 0.140 0.000 0.864 149 T HN 0.367 nan 8.240 nan 0.000 0.419 150 Q N 0.407 120.305 119.800 0.164 0.000 2.378 150 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 150 Q C 1.798 177.947 176.000 0.247 0.000 0.954 150 Q CA 1.075 56.978 55.803 0.166 0.000 0.901 150 Q CB -0.835 27.977 28.738 0.123 0.000 0.981 150 Q HN 0.757 nan 8.270 nan 0.000 0.483 151 Y N 1.375 121.737 120.300 0.103 0.000 2.163 151 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 151 Y C 2.155 178.199 175.900 0.241 0.000 1.136 151 Y CA 1.879 60.060 58.100 0.135 0.000 1.147 151 Y CB -0.090 38.373 38.460 0.006 0.000 0.987 151 Y HN 0.391 nan 8.280 nan 0.000 0.509 152 T N -1.441 113.134 114.554 0.035 0.000 2.951 152 T HA -0.235 4.115 4.350 0.000 0.000 0.268 152 T C 1.743 176.463 174.700 0.033 0.000 1.073 152 T CA 1.319 63.378 62.100 -0.069 0.000 1.134 152 T CB -0.514 68.359 68.868 0.008 0.000 0.884 152 T HN 0.633 nan 8.240 nan 0.000 0.479 153 Q N 0.106 119.970 119.800 0.106 0.000 2.050 153 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 153 Q C 2.105 178.236 176.000 0.218 0.000 0.980 153 Q CA 1.506 57.398 55.803 0.148 0.000 0.840 153 Q CB -0.519 28.295 28.738 0.127 0.000 0.898 153 Q HN 0.586 nan 8.270 nan 0.000 0.424 154 F N 1.130 121.135 119.950 0.091 0.000 2.126 154 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 154 F C 1.702 177.520 175.800 0.030 0.000 1.096 154 F CA 1.526 59.582 58.000 0.093 0.000 1.255 154 F CB -0.228 38.861 39.000 0.148 0.000 0.997 154 F HN 0.092 nan 8.300 nan 0.000 0.479 155 L N -0.792 120.338 121.223 -0.156 0.000 2.046 155 L HA -0.248 4.092 4.340 0.000 0.000 0.208 155 L C 2.490 179.216 176.870 -0.239 0.000 1.077 155 L CA 1.886 56.527 54.840 -0.332 0.000 0.747 155 L CB -1.136 40.746 42.059 -0.295 0.000 0.896 155 L HN 0.348 nan 8.230 nan 0.000 0.432 156 Y N 1.237 121.422 120.300 -0.191 0.000 2.145 156 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 156 Y C 2.396 178.220 175.900 -0.127 0.000 1.145 156 Y CA 1.852 59.872 58.100 -0.133 0.000 1.148 156 Y CB -0.215 38.194 38.460 -0.084 0.000 0.981 156 Y HN 0.197 nan 8.280 nan 0.000 0.507 157 E N -0.614 119.445 120.200 -0.235 0.000 2.077 157 E HA -0.229 4.121 4.350 0.000 0.000 0.193 157 E C 2.325 178.735 176.600 -0.317 0.000 0.989 157 E CA 1.504 57.727 56.400 -0.295 0.000 0.800 157 E CB -0.490 29.169 29.700 -0.068 0.000 0.746 157 E HN 0.494 nan 8.360 nan 0.000 0.452 158 C N 0.585 119.665 119.300 -0.366 0.000 2.429 158 C HA -0.069 4.391 4.460 0.000 0.000 0.277 158 C C 2.622 177.498 174.990 -0.189 0.000 1.262 158 C CA 0.328 59.181 59.018 -0.276 0.000 1.733 158 C CB -0.814 26.668 27.740 -0.430 0.000 2.010 158 C HN 0.384 nan 8.230 nan 0.000 0.483 159 R N 0.591 120.946 120.500 -0.241 0.000 2.073 159 R HA -0.128 4.212 4.340 0.000 0.000 0.234 159 R C 2.058 178.258 176.300 -0.167 0.000 1.134 159 R CA 1.719 57.711 56.100 -0.180 0.000 0.952 159 R CB -0.420 29.769 30.300 -0.185 0.000 0.850 159 R HN 0.422 nan 8.270 nan 0.000 0.433 160 V N 1.511 121.242 119.914 -0.304 0.000 2.261 160 V HA -0.266 3.854 4.120 0.000 0.000 0.246 160 V C 2.451 178.493 176.094 -0.088 0.000 1.047 160 V CA 1.702 63.864 62.300 -0.230 0.000 1.015 160 V CB -0.459 31.130 31.823 -0.390 0.000 0.642 160 V HN 0.320 nan 8.190 nan 0.000 0.446 161 L N -0.736 120.419 121.223 -0.115 0.000 2.012 161 L HA -0.211 4.129 4.340 0.000 0.000 0.210 161 L C 2.371 179.233 176.870 -0.014 0.000 1.073 161 L CA 1.770 56.575 54.840 -0.058 0.000 0.748 161 L CB -0.511 41.506 42.059 -0.070 0.000 0.891 161 L HN 0.268 nan 8.230 nan 0.000 0.431 162 I N -1.170 119.400 120.570 -0.001 0.000 2.202 162 I HA -0.322 3.848 4.170 0.000 0.000 0.242 162 I C 2.596 178.737 176.117 0.040 0.000 1.091 162 I CA 1.250 62.570 61.300 0.034 0.000 1.368 162 I CB -0.418 37.614 38.000 0.053 0.000 1.058 162 I HN 0.268 nan 8.210 nan 0.000 0.410 163 H N 1.518 120.560 119.070 -0.046 0.000 2.357 163 H HA -0.200 4.356 4.556 0.000 0.000 0.296 163 H C 2.278 177.587 175.328 -0.032 0.000 1.108 163 H CA 1.948 57.972 56.048 -0.040 0.000 1.273 163 H CB -0.000 29.727 29.762 -0.057 0.000 1.367 163 H HN 0.139 nan 8.280 nan 0.000 0.498 164 R N -0.575 119.895 120.500 -0.049 0.000 2.189 164 R HA 0.018 4.358 4.340 0.000 0.000 0.218 164 R C 0.043 176.295 176.300 -0.079 0.000 1.074 164 R CA -0.109 55.939 56.100 -0.087 0.000 0.991 164 R CB -0.004 30.284 30.300 -0.020 0.000 0.883 164 R HN 0.143 nan 8.270 nan 0.000 0.457 165 L N 1.982 123.176 121.223 -0.050 0.000 2.514 165 L HA -0.072 4.268 4.340 0.000 0.000 0.280 165 L C 0.276 177.111 176.870 -0.058 0.000 1.223 165 L CA 0.776 55.601 54.840 -0.025 0.000 0.864 165 L CB 0.222 42.288 42.059 0.013 0.000 1.118 165 L HN 0.083 nan 8.230 nan 0.000 0.494 166 N N 3.051 121.724 118.700 -0.044 0.000 3.194 166 N HA 0.282 5.022 4.740 0.000 0.000 0.271 166 N C -1.009 174.463 175.510 -0.065 0.000 1.308 166 N CA 0.033 53.049 53.050 -0.056 0.000 1.042 166 N CB 1.087 39.547 38.487 -0.043 0.000 1.310 166 N HN 0.220 nan 8.380 nan 0.000 0.502 167 V N 0.237 120.104 119.914 -0.079 0.000 3.049 167 V HA 0.316 4.436 4.120 0.000 0.000 0.309 167 V C 0.191 176.233 176.094 -0.087 0.000 1.148 167 V CA -0.973 61.258 62.300 -0.114 0.000 0.990 167 V CB 2.304 34.025 31.823 -0.171 0.000 1.039 167 V HN 0.497 nan 8.190 nan 0.000 0.430 168 S N 2.371 118.019 115.700 -0.087 0.000 2.576 168 S HA 0.112 4.582 4.470 0.000 0.000 0.272 168 S C 1.101 175.682 174.600 -0.033 0.000 1.352 168 S CA 0.238 58.404 58.200 -0.056 0.000 1.021 168 S CB 0.528 63.697 63.200 -0.052 0.000 0.887 168 S HN 0.819 nan 8.310 nan 0.000 0.542 169 K N 0.945 121.333 120.400 -0.020 0.000 2.074 169 K HA -0.174 4.146 4.320 0.000 0.000 0.209 169 K C 2.366 178.982 176.600 0.026 0.000 1.048 169 K CA 1.675 57.964 56.287 0.003 0.000 0.926 169 K CB -0.614 31.881 32.500 -0.008 0.000 0.713 169 K HN 0.672 nan 8.250 nan 0.000 0.444 170 S N 0.227 115.932 115.700 0.007 0.000 2.356 170 S HA -0.135 4.335 4.470 0.000 0.000 0.223 170 S C 1.928 176.564 174.600 0.060 0.000 1.032 170 S CA 1.287 59.501 58.200 0.023 0.000 1.005 170 S CB -0.089 63.111 63.200 -0.001 0.000 0.867 170 S HN 0.362 nan 8.310 nan 0.000 0.449 171 R N 0.539 121.050 120.500 0.018 0.000 2.073 171 R HA 0.084 4.424 4.340 0.000 0.000 0.229 171 R C 2.616 178.944 176.300 0.047 0.000 1.120 171 R CA 1.264 57.370 56.100 0.009 0.000 0.967 171 R CB -0.181 30.070 30.300 -0.082 0.000 0.862 171 R HN 0.371 nan 8.270 nan 0.000 0.436 172 K N -0.271 120.156 120.400 0.045 0.000 2.063 172 K HA -0.218 4.102 4.320 0.000 0.000 0.208 172 K C 2.142 178.799 176.600 0.094 0.000 1.048 172 K CA 1.417 57.743 56.287 0.065 0.000 0.928 172 K CB -0.313 32.216 32.500 0.049 0.000 0.713 172 K HN 0.359 nan 8.250 nan 0.000 0.442 173 H N 0.853 119.937 119.070 0.023 0.000 2.389 173 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 173 H C 1.968 177.316 175.328 0.034 0.000 1.081 173 H CA 1.650 57.712 56.048 0.023 0.000 1.345 173 H CB 0.409 30.179 29.762 0.014 0.000 1.393 173 H HN 0.178 nan 8.280 nan 0.000 0.520 174 E N 0.914 121.165 120.200 0.085 0.000 2.051 174 E HA -0.118 4.232 4.350 0.000 0.000 0.192 174 E C 2.646 179.272 176.600 0.043 0.000 0.991 174 E CA 1.309 57.744 56.400 0.058 0.000 0.799 174 E CB -0.430 29.334 29.700 0.107 0.000 0.748 174 E HN 0.528 nan 8.360 nan 0.000 0.449 175 L N -0.144 121.146 121.223 0.112 0.000 2.093 175 L HA -0.120 4.220 4.340 0.000 0.000 0.208 175 L C 2.513 179.431 176.870 0.080 0.000 1.085 175 L CA 0.770 55.760 54.840 0.249 0.000 0.755 175 L CB -0.368 41.891 42.059 0.334 0.000 0.904 175 L HN 0.181 nan 8.230 nan 0.000 0.435 176 L N -0.997 120.208 121.223 -0.030 0.000 2.109 176 L HA -0.144 4.196 4.340 0.000 0.000 0.207 176 L C 2.579 179.329 176.870 -0.200 0.000 1.086 176 L CA 1.235 56.001 54.840 -0.124 0.000 0.760 176 L CB -0.707 41.291 42.059 -0.101 0.000 0.910 176 L HN 0.213 nan 8.230 nan 0.000 0.437 177 T N -1.129 113.275 114.554 -0.250 0.000 2.777 177 T HA -0.196 4.154 4.350 0.000 0.000 0.266 177 T C 1.723 176.328 174.700 -0.158 0.000 1.040 177 T CA 1.414 63.384 62.100 -0.217 0.000 1.141 177 T CB -0.093 68.614 68.868 -0.268 0.000 0.868 177 T HN 0.278 nan 8.240 nan 0.000 0.444 178 E N 2.170 122.272 120.200 -0.162 0.000 2.097 178 E HA -0.153 4.197 4.350 0.000 0.000 0.196 178 E C 1.867 178.234 176.600 -0.388 0.000 1.000 178 E CA 1.241 57.546 56.400 -0.159 0.000 0.804 178 E CB -0.637 29.019 29.700 -0.073 0.000 0.740 178 E HN 0.746 nan 8.360 nan 0.000 0.454 179 I N -1.378 118.786 120.570 -0.677 0.000 3.646 179 I HA 0.148 4.318 4.170 0.000 0.000 0.301 179 I C -0.039 175.926 176.117 -0.253 0.000 1.276 179 I CA -0.063 60.613 61.300 -1.039 0.000 1.254 179 I CB -0.033 37.391 38.000 -0.961 0.000 1.020 179 I HN -0.082 nan 8.210 nan 0.000 0.473 180 I N 4.112 124.629 120.570 -0.088 0.000 2.395 180 I HA 0.399 4.569 4.170 0.000 0.000 0.282 180 I C -0.761 175.435 176.117 0.132 0.000 1.107 180 I CA -0.158 61.203 61.300 0.100 0.000 1.210 180 I CB -0.864 37.165 38.000 0.047 0.000 1.456 180 I HN 0.380 nan 8.210 nan 0.000 0.504 181 D N 1.162 121.674 120.400 0.187 0.000 2.692 181 D HA 0.178 4.818 4.640 0.000 0.000 0.290 181 D C 0.200 176.507 176.300 0.011 0.000 1.281 181 D CA -0.502 53.565 54.000 0.113 0.000 0.804 181 D CB 0.889 41.751 40.800 0.103 0.000 1.331 181 D HN -0.138 nan 8.370 nan 0.000 0.432 182 D N -0.449 119.919 120.400 -0.054 0.000 2.182 182 D HA -0.172 4.468 4.640 0.000 0.000 0.201 182 D C 1.478 177.646 176.300 -0.220 0.000 0.986 182 D CA 1.274 55.175 54.000 -0.165 0.000 0.847 182 D CB 0.074 40.807 40.800 -0.112 0.000 0.942 182 D HN 0.519 nan 8.370 nan 0.000 0.467 183 Q N -1.043 118.662 119.800 -0.158 0.000 2.167 183 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 183 Q C 1.702 177.482 176.000 -0.367 0.000 0.970 183 Q CA 0.862 56.523 55.803 -0.238 0.000 0.855 183 Q CB 0.031 28.640 28.738 -0.215 0.000 0.911 183 Q HN 0.402 nan 8.270 nan 0.000 0.438 184 Y N -0.430 119.727 120.300 -0.238 0.000 2.314 184 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 184 Y C 2.419 178.004 175.900 -0.525 0.000 1.129 184 Y CA 1.255 59.182 58.100 -0.288 0.000 1.201 184 Y CB 0.048 38.478 38.460 -0.050 0.000 0.999 184 Y HN 0.042 nan 8.280 nan 0.000 0.541 185 R N 0.263 120.313 120.500 -0.751 0.000 2.115 185 R HA -0.037 4.303 4.340 0.000 0.000 0.226 185 R C 0.871 176.864 176.300 -0.512 0.000 1.100 185 R CA 1.284 56.720 56.100 -1.105 0.000 0.980 185 R CB -0.124 29.384 30.300 -1.320 0.000 0.875 185 R HN 0.343 nan 8.270 nan 0.000 0.445 186 L N -0.360 120.632 121.223 -0.385 0.000 3.069 186 L HA 0.292 4.632 4.340 0.000 0.000 0.271 186 L C -0.068 176.671 176.870 -0.218 0.000 1.201 186 L CA -0.330 54.353 54.840 -0.261 0.000 1.015 186 L CB 1.431 43.356 42.059 -0.222 0.000 1.371 186 L HN -0.050 nan 8.230 nan 0.000 0.574 187 S N -0.156 115.389 115.700 -0.258 0.000 2.756 187 S HA 0.467 4.937 4.470 0.000 0.000 0.303 187 S C 0.752 175.210 174.600 -0.236 0.000 1.135 187 S CA -0.600 57.461 58.200 -0.231 0.000 1.066 187 S CB 1.112 64.159 63.200 -0.256 0.000 1.008 187 S HN 0.207 nan 8.310 nan 0.000 0.482 188 L N 4.506 125.630 121.223 -0.165 0.000 2.109 188 L HA -0.006 4.334 4.340 0.000 0.000 0.207 188 L C 2.231 179.035 176.870 -0.110 0.000 1.086 188 L CA 0.772 55.532 54.840 -0.134 0.000 0.760 188 L CB -0.508 41.504 42.059 -0.078 0.000 0.910 188 L HN 0.546 nan 8.230 nan 0.000 0.437 189 V N 0.321 120.174 119.914 -0.101 0.000 2.287 189 V HA -0.332 3.788 4.120 0.000 0.000 0.248 189 V C 2.622 178.663 176.094 -0.087 0.000 1.053 189 V CA 2.072 64.327 62.300 -0.075 0.000 1.027 189 V CB -0.537 31.242 31.823 -0.073 0.000 0.646 189 V HN 0.368 nan 8.190 nan 0.000 0.447 190 K N 0.108 120.399 120.400 -0.181 0.000 2.032 190 K HA -0.223 4.097 4.320 0.000 0.000 0.209 190 K C 2.236 178.756 176.600 -0.133 0.000 1.048 190 K CA 1.811 57.928 56.287 -0.283 0.000 0.927 190 K CB -0.393 31.754 32.500 -0.588 0.000 0.712 190 K HN 0.573 nan 8.250 nan 0.000 0.441 191 Q N -0.335 119.351 119.800 -0.191 0.000 2.020 191 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 191 Q C 2.316 178.449 176.000 0.221 0.000 0.982 191 Q CA 1.806 57.523 55.803 -0.145 0.000 0.838 191 Q CB -0.164 28.206 28.738 -0.614 0.000 0.899 191 Q HN 0.253 nan 8.270 nan 0.000 0.423 192 R N 0.640 121.199 120.500 0.099 0.000 2.096 192 R HA -0.138 4.202 4.340 0.000 0.000 0.235 192 R C 2.109 178.490 176.300 0.136 0.000 1.127 192 R CA 1.339 57.516 56.100 0.128 0.000 0.968 192 R CB -0.067 30.266 30.300 0.056 0.000 0.861 192 R HN 0.345 nan 8.270 nan 0.000 0.440 193 E N -0.265 120.008 120.200 0.121 0.000 2.106 193 E HA -0.189 4.161 4.350 0.000 0.000 0.192 193 E C 1.623 178.326 176.600 0.172 0.000 0.984 193 E CA 0.912 57.377 56.400 0.109 0.000 0.806 193 E CB -0.109 29.637 29.700 0.078 0.000 0.750 193 E HN 0.233 nan 8.360 nan 0.000 0.458 194 F N 1.387 121.441 119.950 0.173 0.000 2.134 194 F HA -0.150 4.377 4.527 0.000 0.000 0.299 194 F C 1.896 177.783 175.800 0.146 0.000 1.097 194 F CA 1.179 59.318 58.000 0.230 0.000 1.264 194 F CB -0.054 39.228 39.000 0.470 0.000 1.001 194 F HN -0.089 nan 8.300 nan 0.000 0.479 195 L N -0.148 121.245 121.223 0.283 0.000 2.083 195 L HA -0.248 4.092 4.340 0.000 0.000 0.209 195 L C 2.476 179.308 176.870 -0.064 0.000 1.083 195 L CA 1.395 56.296 54.840 0.102 0.000 0.752 195 L CB -0.774 41.418 42.059 0.221 0.000 0.899 195 L HN 0.242 nan 8.230 nan 0.000 0.433 196 Q N -0.555 119.219 119.800 -0.042 0.000 2.050 196 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 196 Q C 2.222 178.095 176.000 -0.211 0.000 0.980 196 Q CA 1.695 57.443 55.803 -0.092 0.000 0.840 196 Q CB -0.170 28.541 28.738 -0.044 0.000 0.898 196 Q HN 0.500 nan 8.270 nan 0.000 0.424 197 Q N 0.959 120.599 119.800 -0.267 0.000 2.045 197 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 197 Q C 2.076 177.583 176.000 -0.822 0.000 0.991 197 Q CA 1.956 57.491 55.803 -0.447 0.000 0.851 197 Q CB -0.239 28.274 28.738 -0.375 0.000 0.911 197 Q HN 0.622 nan 8.270 nan 0.000 0.418 198 I N -2.134 117.990 120.570 -0.743 0.000 3.111 198 I HA 0.006 4.176 4.170 0.000 0.000 0.272 198 I C 2.030 177.882 176.117 -0.441 0.000 1.268 198 I CA 0.817 61.689 61.300 -0.713 0.000 1.467 198 I CB -0.250 37.470 38.000 -0.467 0.000 1.087 198 I HN 0.145 nan 8.210 nan 0.000 0.467 199 E N 2.484 122.477 120.200 -0.345 0.000 2.216 199 E HA -0.140 4.210 4.350 0.000 0.000 0.192 199 E C 1.719 178.214 176.600 -0.174 0.000 0.988 199 E CA 0.882 57.170 56.400 -0.187 0.000 0.834 199 E CB 0.141 29.763 29.700 -0.130 0.000 0.772 199 E HN 0.605 nan 8.360 nan 0.000 0.479 200 K N -0.448 119.779 120.400 -0.288 0.000 2.365 200 K HA -0.017 4.303 4.320 0.000 0.000 0.197 200 K C 0.367 176.943 176.600 -0.039 0.000 1.042 200 K CA 0.132 56.310 56.287 -0.181 0.000 0.987 200 K CB 0.170 32.540 32.500 -0.216 0.000 0.779 200 K HN -0.004 nan 8.250 nan 0.000 0.484 201 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 201 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 201 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 201 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 201 Y HN 0.000 nan 8.280 nan 0.000 0.758