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 2es4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTYAATRYP VILVHGLAGT DKFANVVDYW YGIQSDLQSH GAKVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK QVLAATGATK VNLIGHSQGG LTSRYVAAVA DATA SEQUENCE PQLVASVTTI GTPHRGSEFA DFVQDVLKTD PTGLSSTVIA AFVNVFGTLV DATA SEQUENCE SSSHNTDQDA LAALRTLTTA QTATYNRNFP SAGLGAPGSc QTGAATETVG DATA SEQUENCE GSQHLLYSWG GTAIQPTSXX XXXTGATDTS TGTLDVANVT DPSTLALLAT DATA SEQUENCE GAVMINRASG QNDGLVSRcS SLFGQVISTS YHWNHLDEIN QLLGVRGANA DATA SEQUENCE EDPVAVIRTH VNRLKLQGV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.072 0.000 0.831 2 D N -1.001 119.404 120.400 0.008 0.000 2.837 2 D HA 0.664 5.302 4.640 -0.002 0.000 0.294 2 D C 0.383 176.750 176.300 0.111 0.000 1.158 2 D CA 0.404 54.451 54.000 0.078 0.000 1.073 2 D CB 0.670 41.550 40.800 0.133 0.000 1.419 2 D HN 0.754 nan 8.370 nan 0.000 0.584 3 T N -4.066 110.566 114.554 0.130 0.000 3.228 3 T HA 0.092 4.440 4.350 -0.002 0.000 0.278 3 T C 0.784 175.561 174.700 0.129 0.000 1.014 3 T CA -0.497 61.666 62.100 0.105 0.000 0.904 3 T CB -0.815 68.084 68.868 0.052 0.000 1.110 3 T HN 0.377 nan 8.240 nan 0.000 0.541 4 Y N 2.597 122.939 120.300 0.071 0.000 2.193 4 Y HA 0.079 4.629 4.550 -0.001 0.000 0.285 4 Y C 2.029 177.923 175.900 -0.011 0.000 1.166 4 Y CA 1.497 59.605 58.100 0.014 0.000 1.181 4 Y CB -0.301 38.137 38.460 -0.036 0.000 0.976 4 Y HN 0.440 nan 8.280 nan 0.000 0.520 5 A N -0.609 122.224 122.820 0.023 0.000 2.630 5 A HA 0.659 4.977 4.320 -0.002 0.000 0.290 5 A C 0.742 178.311 177.584 -0.025 0.000 1.267 5 A CA 0.125 52.121 52.037 -0.069 0.000 0.950 5 A CB -0.918 18.113 19.000 0.051 0.000 1.144 5 A HN 0.366 nan 8.150 nan 0.000 0.527 6 A N 1.767 124.574 122.820 -0.022 0.000 2.981 6 A HA 0.472 4.791 4.320 -0.002 0.000 0.280 6 A C 1.017 178.571 177.584 -0.050 0.000 1.743 6 A CA 0.406 52.432 52.037 -0.017 0.000 1.430 6 A CB -1.401 17.596 19.000 -0.006 0.000 1.085 6 A HN 0.679 nan 8.150 nan 0.000 0.597 7 T N -1.262 113.264 114.554 -0.046 0.000 2.813 7 T HA 0.199 4.547 4.350 -0.002 0.000 0.297 7 T C 1.234 175.878 174.700 -0.094 0.000 1.036 7 T CA -0.149 61.914 62.100 -0.062 0.000 1.044 7 T CB 0.973 69.829 68.868 -0.021 0.000 0.993 7 T HN 0.635 nan 8.240 nan 0.000 0.535 8 R N 0.101 120.489 120.500 -0.187 0.000 2.075 8 R HA -0.012 4.327 4.340 -0.002 0.000 0.232 8 R C -0.237 175.815 176.300 -0.413 0.000 1.126 8 R CA 0.844 56.720 56.100 -0.372 0.000 0.963 8 R CB -0.112 29.823 30.300 -0.609 0.000 0.858 8 R HN 0.712 nan 8.270 nan 0.000 0.435 9 Y N 1.181 121.489 120.300 0.012 0.000 2.420 9 Y HA 0.408 4.956 4.550 -0.002 0.000 0.334 9 Y C -1.994 173.920 175.900 0.023 0.000 1.094 9 Y CA -3.616 54.492 58.100 0.014 0.000 1.126 9 Y CB 0.933 39.401 38.460 0.014 0.000 1.217 9 Y HN 0.112 nan 8.280 nan 0.000 0.462 10 P HA 0.044 nan 4.420 nan 0.000 0.269 10 P C -0.710 176.676 177.300 0.144 0.000 1.215 10 P CA 0.017 63.216 63.100 0.165 0.000 0.780 10 P CB 1.201 33.003 31.700 0.169 0.000 0.898 11 V N 4.296 124.292 119.914 0.136 0.000 2.439 11 V HA 0.319 4.438 4.120 -0.002 0.000 0.282 11 V C 0.657 176.809 176.094 0.097 0.000 1.039 11 V CA -0.442 61.910 62.300 0.088 0.000 0.913 11 V CB 0.924 32.773 31.823 0.043 0.000 0.983 11 V HN 0.370 nan 8.190 nan 0.000 0.460 12 I N 5.756 126.360 120.570 0.056 0.000 2.382 12 I HA 0.387 4.556 4.170 -0.002 0.000 0.286 12 I C -0.465 175.603 176.117 -0.082 0.000 1.002 12 I CA -0.442 60.899 61.300 0.068 0.000 1.135 12 I CB 1.628 39.700 38.000 0.121 0.000 1.288 12 I HN 0.356 nan 8.210 nan 0.000 0.448 13 L N 7.044 128.120 121.223 -0.246 0.000 2.290 13 L HA 0.393 4.731 4.340 -0.002 0.000 0.284 13 L C -0.445 176.260 176.870 -0.275 0.000 1.078 13 L CA -0.656 53.789 54.840 -0.658 0.000 0.815 13 L CB 1.134 42.356 42.059 -1.395 0.000 1.162 13 L HN 0.306 nan 8.230 nan 0.000 0.435 14 V N 3.245 123.154 119.914 -0.008 0.000 2.326 14 V HA 0.208 4.326 4.120 -0.002 0.000 0.281 14 V C 0.319 176.597 176.094 0.306 0.000 1.015 14 V CA -0.839 61.526 62.300 0.108 0.000 0.823 14 V CB 0.709 32.534 31.823 0.004 0.000 1.009 14 V HN 0.724 nan 8.190 nan 0.000 0.436 15 H N 3.141 122.298 119.070 0.146 0.000 2.660 15 H HA 0.620 5.174 4.556 -0.002 0.000 0.374 15 H C 0.331 175.505 175.328 -0.256 0.000 1.291 15 H CA 0.207 55.995 56.048 -0.433 0.000 1.437 15 H CB 1.684 30.712 29.762 -1.222 0.000 1.509 15 H HN 0.609 nan 8.280 nan 0.000 0.614 16 G N -0.016 108.747 108.800 -0.061 0.000 3.234 16 G HA2 0.463 4.421 3.960 -0.002 0.000 0.159 16 G HA3 0.463 4.421 3.960 -0.002 0.000 0.159 16 G C -0.142 174.956 174.900 0.329 0.000 1.175 16 G CA -0.614 44.546 45.100 0.100 0.000 0.900 16 G HN 0.735 nan 8.290 nan 0.000 0.621 17 L N -1.669 119.752 121.223 0.330 0.000 7.603 17 L HA -0.304 4.035 4.340 -0.002 0.000 0.092 17 L C 2.316 179.353 176.870 0.279 0.000 1.252 17 L CA 0.467 55.531 54.840 0.374 0.000 1.482 17 L CB -1.349 41.066 42.059 0.592 0.000 2.830 17 L HN 0.854 nan 8.230 nan 0.000 1.159 18 A N -0.032 122.951 122.820 0.271 0.000 2.125 18 A HA 0.408 4.726 4.320 -0.002 0.000 0.219 18 A C 0.910 178.582 177.584 0.145 0.000 1.156 18 A CA 2.049 54.194 52.037 0.179 0.000 0.671 18 A CB -0.595 18.493 19.000 0.147 0.000 0.794 18 A HN 2.011 nan 8.150 nan 0.000 0.459 19 G N -2.329 106.571 108.800 0.166 0.000 2.326 19 G HA2 0.531 4.490 3.960 -0.002 0.000 0.478 19 G HA3 0.531 4.490 3.960 -0.002 0.000 0.478 19 G C 0.002 174.861 174.900 -0.068 0.000 1.551 19 G CA -0.209 44.960 45.100 0.114 0.000 0.946 19 G HN 2.453 nan 8.290 nan 0.000 0.671 20 T N -1.506 112.948 114.554 -0.166 0.000 0.541 20 T HA 0.017 4.365 4.350 -0.002 0.000 0.774 20 T C 0.502 174.721 174.700 -0.801 0.000 0.992 20 T CA 1.534 63.445 62.100 -0.314 0.000 4.077 20 T CB -0.645 68.153 68.868 -0.116 0.000 2.303 20 T HN 2.398 nan 8.240 nan 0.000 0.398 21 D N 0.642 120.767 120.400 -0.458 0.000 2.352 21 D HA 0.203 4.841 4.640 -0.002 0.000 0.236 21 D C 0.310 176.536 176.300 -0.123 0.000 1.148 21 D CA -0.129 53.677 54.000 -0.324 0.000 0.844 21 D CB 0.137 40.905 40.800 -0.054 0.000 0.933 21 D HN 0.623 nan 8.370 nan 0.000 0.507 22 K N 0.141 120.479 120.400 -0.104 0.000 2.435 22 K HA 0.394 4.713 4.320 -0.002 0.000 0.251 22 K C -1.000 175.685 176.600 0.141 0.000 0.954 22 K CA -0.759 55.526 56.287 -0.003 0.000 0.820 22 K CB 1.692 34.205 32.500 0.020 0.000 1.292 22 K HN -0.114 nan 8.250 nan 0.000 0.436 23 F N 0.674 120.623 119.950 -0.003 0.000 2.427 23 F HA 0.337 4.863 4.527 -0.003 0.000 0.346 23 F C 0.885 176.650 175.800 -0.058 0.000 1.120 23 F CA -1.296 56.671 58.000 -0.053 0.000 1.033 23 F CB 0.980 39.904 39.000 -0.126 0.000 1.126 23 F HN 0.776 nan 8.300 nan 0.000 0.462 24 A N 3.629 126.516 122.820 0.112 0.000 2.799 24 A HA -0.362 3.957 4.320 -0.002 0.000 0.287 24 A C 0.959 178.564 177.584 0.035 0.000 1.484 24 A CA 1.261 53.313 52.037 0.025 0.000 0.813 24 A CB -2.571 16.418 19.000 -0.019 0.000 1.009 24 A HN 1.079 nan 8.150 nan 0.000 0.545 25 N N -4.560 114.171 118.700 0.051 0.000 2.765 25 N HA -0.238 4.500 4.740 -0.002 0.000 0.248 25 N C 0.584 176.113 175.510 0.032 0.000 1.063 25 N CA 1.645 54.715 53.050 0.032 0.000 0.862 25 N CB -1.320 37.176 38.487 0.016 0.000 1.145 25 N HN 1.445 nan 8.380 nan 0.000 0.581 26 V N -1.680 118.261 119.914 0.045 0.000 3.229 26 V HA 0.271 4.390 4.120 -0.002 0.000 0.239 26 V C -0.007 176.123 176.094 0.059 0.000 1.390 26 V CA 0.332 62.657 62.300 0.041 0.000 1.231 26 V CB 0.971 32.811 31.823 0.028 0.000 1.025 26 V HN 0.029 nan 8.190 nan 0.000 0.461 27 V N 2.621 122.583 119.914 0.081 0.000 2.509 27 V HA 0.418 4.536 4.120 -0.002 0.000 0.284 27 V C -0.442 175.700 176.094 0.080 0.000 1.047 27 V CA -0.810 61.554 62.300 0.108 0.000 0.952 27 V CB 1.279 33.160 31.823 0.097 0.000 0.988 27 V HN 0.386 nan 8.190 nan 0.000 0.469 28 D N 2.385 122.854 120.400 0.114 0.000 2.450 28 D HA -0.014 4.624 4.640 -0.002 0.000 0.247 28 D C 0.590 176.868 176.300 -0.035 0.000 1.162 28 D CA 0.276 54.316 54.000 0.067 0.000 0.879 28 D CB 0.729 41.573 40.800 0.074 0.000 1.163 28 D HN 0.644 nan 8.370 nan 0.000 0.472 29 Y N 2.265 122.365 120.300 -0.333 0.000 2.097 29 Y HA -0.196 4.353 4.550 -0.002 0.000 0.282 29 Y C 0.591 176.145 175.900 -0.576 0.000 1.152 29 Y CA 1.338 58.975 58.100 -0.771 0.000 1.136 29 Y CB 0.007 38.078 38.460 -0.649 0.000 0.975 29 Y HN 0.446 nan 8.280 nan 0.000 0.498 30 W N 0.768 122.097 121.300 0.048 0.000 1.864 30 W HA 0.154 4.812 4.660 -0.003 0.000 0.425 30 W C -0.666 175.828 176.519 -0.042 0.000 0.791 30 W CA -0.835 56.515 57.345 0.009 0.000 1.650 30 W CB -1.081 28.413 29.460 0.057 0.000 1.791 30 W HN -0.028 nan 8.180 nan 0.000 0.266 31 Y N 2.285 122.546 120.300 -0.065 0.000 2.815 31 Y HA 0.148 4.696 4.550 -0.004 0.000 0.346 31 Y C 1.552 177.451 175.900 -0.002 0.000 1.267 31 Y CA 1.426 59.491 58.100 -0.058 0.000 1.604 31 Y CB 0.190 38.575 38.460 -0.125 0.000 1.218 31 Y HN 0.681 nan 8.280 nan 0.000 0.527 32 G N 5.265 113.706 108.800 -0.599 0.000 2.180 32 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.263 32 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.263 32 G C 0.893 175.712 174.900 -0.134 0.000 0.989 32 G CA 0.587 45.439 45.100 -0.414 0.000 0.692 32 G HN 0.609 nan 8.290 nan 0.000 0.526 33 I N 0.292 120.847 120.570 -0.024 0.000 2.235 33 I HA -0.072 4.096 4.170 -0.002 0.000 0.241 33 I C 2.648 178.774 176.117 0.015 0.000 1.085 33 I CA 1.944 63.278 61.300 0.057 0.000 1.378 33 I CB -1.353 36.762 38.000 0.191 0.000 1.076 33 I HN 0.516 nan 8.210 nan 0.000 0.415 34 Q N 1.354 121.146 119.800 -0.013 0.000 2.096 34 Q HA -0.219 4.120 4.340 -0.002 0.000 0.204 34 Q C 2.357 178.325 176.000 -0.053 0.000 0.982 34 Q CA 2.950 58.721 55.803 -0.052 0.000 0.850 34 Q CB 0.070 28.766 28.738 -0.069 0.000 0.901 34 Q HN 0.590 nan 8.270 nan 0.000 0.422 35 S N -0.272 115.390 115.700 -0.063 0.000 2.383 35 S HA -0.200 4.269 4.470 -0.002 0.000 0.227 35 S C 1.526 176.095 174.600 -0.052 0.000 1.026 35 S CA 1.463 59.621 58.200 -0.070 0.000 0.981 35 S CB -0.468 62.678 63.200 -0.090 0.000 0.818 35 S HN 0.561 nan 8.310 nan 0.000 0.472 36 D N 1.377 121.765 120.400 -0.021 0.000 2.097 36 D HA -0.038 4.601 4.640 -0.002 0.000 0.195 36 D C 1.962 178.333 176.300 0.118 0.000 0.989 36 D CA 1.283 55.305 54.000 0.038 0.000 0.827 36 D CB -0.306 40.544 40.800 0.082 0.000 0.966 36 D HN 0.408 nan 8.370 nan 0.000 0.456 37 L N 0.006 121.293 121.223 0.107 0.000 2.046 37 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 37 L C 2.655 179.575 176.870 0.083 0.000 1.077 37 L CA 1.155 56.074 54.840 0.132 0.000 0.747 37 L CB -0.492 41.608 42.059 0.068 0.000 0.896 37 L HN 0.198 nan 8.230 nan 0.000 0.432 38 Q N -0.403 119.400 119.800 0.005 0.000 2.124 38 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 38 Q C 2.386 178.358 176.000 -0.047 0.000 0.977 38 Q CA 1.892 57.677 55.803 -0.030 0.000 0.850 38 Q CB -0.171 28.527 28.738 -0.065 0.000 0.901 38 Q HN 0.608 nan 8.270 nan 0.000 0.429 39 S N -0.201 115.438 115.700 -0.102 0.000 2.474 39 S HA -0.129 4.339 4.470 -0.002 0.000 0.235 39 S C 1.190 175.621 174.600 -0.281 0.000 0.997 39 S CA 0.714 58.789 58.200 -0.209 0.000 0.949 39 S CB -0.127 62.895 63.200 -0.298 0.000 0.766 39 S HN 0.393 nan 8.310 nan 0.000 0.517 40 H N 0.761 119.850 119.070 0.033 0.000 2.505 40 H HA 0.361 4.915 4.556 -0.003 0.000 0.289 40 H C 1.675 177.038 175.328 0.058 0.000 1.052 40 H CA 0.254 56.346 56.048 0.073 0.000 1.156 40 H CB 0.087 29.935 29.762 0.143 0.000 1.507 40 H HN 0.610 nan 8.280 nan 0.000 0.548 41 G N 0.625 109.477 108.800 0.087 0.000 2.176 41 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.253 41 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.253 41 G C 0.544 175.467 174.900 0.039 0.000 0.979 41 G CA 0.162 45.294 45.100 0.053 0.000 0.641 41 G HN 0.670 nan 8.290 nan 0.000 0.530 42 A N 0.080 122.929 122.820 0.049 0.000 2.316 42 A HA 0.685 5.004 4.320 -0.002 0.000 0.284 42 A C 0.336 177.929 177.584 0.015 0.000 1.115 42 A CA -0.247 51.810 52.037 0.033 0.000 0.812 42 A CB 0.589 19.614 19.000 0.041 0.000 1.064 42 A HN 0.148 nan 8.150 nan 0.000 0.489 43 K N 2.051 122.471 120.400 0.033 0.000 2.268 43 K HA 0.429 4.747 4.320 -0.002 0.000 0.276 43 K C -1.071 175.559 176.600 0.050 0.000 1.080 43 K CA -0.173 56.136 56.287 0.037 0.000 0.910 43 K CB 0.942 33.518 32.500 0.126 0.000 1.163 43 K HN 0.348 nan 8.250 nan 0.000 0.465 44 V N 4.424 124.283 119.914 -0.091 0.000 2.448 44 V HA 0.406 4.525 4.120 -0.002 0.000 0.295 44 V C -0.737 175.202 176.094 -0.259 0.000 1.025 44 V CA -0.963 61.289 62.300 -0.079 0.000 0.859 44 V CB 0.749 32.521 31.823 -0.084 0.000 0.988 44 V HN 0.514 nan 8.190 nan 0.000 0.431 45 Y N 2.400 122.704 120.300 0.006 0.000 2.468 45 Y HA 0.693 5.242 4.550 -0.002 0.000 0.342 45 Y C -0.035 175.907 175.900 0.071 0.000 1.021 45 Y CA -0.967 57.182 58.100 0.083 0.000 1.079 45 Y CB 2.338 40.870 38.460 0.120 0.000 1.226 45 Y HN 0.359 nan 8.280 nan 0.000 0.460 46 V N 3.046 123.088 119.914 0.215 0.000 2.378 46 V HA 0.599 4.718 4.120 -0.002 0.000 0.288 46 V C 0.003 176.062 176.094 -0.057 0.000 1.016 46 V CA -1.129 61.199 62.300 0.045 0.000 0.840 46 V CB 1.008 32.836 31.823 0.009 0.000 0.994 46 V HN 0.918 nan 8.190 nan 0.000 0.431 47 A N 3.976 126.708 122.820 -0.147 0.000 2.445 47 A HA 0.477 4.795 4.320 -0.002 0.000 0.242 47 A C 0.288 177.752 177.584 -0.199 0.000 1.075 47 A CA 0.069 51.816 52.037 -0.484 0.000 0.777 47 A CB -0.000 18.846 19.000 -0.256 0.000 1.013 47 A HN 0.849 nan 8.150 nan 0.000 0.493 48 N N 1.619 120.151 118.700 -0.280 0.000 2.664 48 N HA 0.417 5.156 4.740 -0.002 0.000 0.257 48 N C -1.507 174.022 175.510 0.033 0.000 1.108 48 N CA -0.228 52.801 53.050 -0.034 0.000 0.822 48 N CB 0.160 38.587 38.487 -0.100 0.000 1.199 48 N HN 0.516 nan 8.380 nan 0.000 0.529 49 L N 1.748 123.128 121.223 0.260 0.000 2.282 49 L HA 0.703 5.041 4.340 -0.002 0.000 0.288 49 L C 0.284 177.256 176.870 0.170 0.000 1.033 49 L CA -0.572 54.334 54.840 0.110 0.000 0.807 49 L CB 1.368 43.381 42.059 -0.077 0.000 1.209 49 L HN 0.567 nan 8.230 nan 0.000 0.423 50 S N 0.308 116.071 115.700 0.106 0.000 2.672 50 S HA 0.823 5.292 4.470 -0.002 0.000 0.271 50 S C 0.357 175.001 174.600 0.074 0.000 1.171 50 S CA -0.064 58.185 58.200 0.082 0.000 0.817 50 S CB 1.624 64.848 63.200 0.040 0.000 1.150 50 S HN 1.033 nan 8.310 nan 0.000 0.478 51 G N -0.188 108.588 108.800 -0.039 0.000 2.363 51 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.238 51 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.238 51 G C -0.182 174.348 174.900 -0.617 0.000 1.062 51 G CA 0.561 45.501 45.100 -0.267 0.000 0.629 51 G HN 1.107 nan 8.290 nan 0.000 0.514 52 F N -0.491 119.464 119.950 0.007 0.000 2.561 52 F HA 0.651 5.176 4.527 -0.002 0.000 0.313 52 F C 0.749 176.546 175.800 -0.004 0.000 1.126 52 F CA -0.499 57.501 58.000 0.001 0.000 0.918 52 F CB 2.030 41.025 39.000 -0.009 0.000 1.199 52 F HN -0.006 nan 8.300 nan 0.000 0.444 53 Q N 1.246 121.133 119.800 0.145 0.000 2.137 53 Q HA 0.011 4.350 4.340 -0.002 0.000 0.198 53 Q C 1.006 177.040 176.000 0.058 0.000 0.960 53 Q CA 0.898 56.751 55.803 0.083 0.000 0.847 53 Q CB 0.118 28.890 28.738 0.057 0.000 0.915 53 Q HN 0.550 nan 8.270 nan 0.000 0.448 54 S N 0.101 115.852 115.700 0.085 0.000 2.572 54 S HA -0.004 4.464 4.470 -0.002 0.000 0.279 54 S C 0.295 174.886 174.600 -0.015 0.000 1.341 54 S CA -0.307 57.915 58.200 0.037 0.000 1.043 54 S CB 0.386 63.629 63.200 0.073 0.000 0.887 54 S HN 0.331 nan 8.310 nan 0.000 0.516 55 D N 1.642 122.007 120.400 -0.058 0.000 2.323 55 D HA 0.094 4.733 4.640 -0.002 0.000 0.209 55 D C -0.067 176.185 176.300 -0.080 0.000 0.973 55 D CA 0.621 54.545 54.000 -0.127 0.000 0.874 55 D CB 0.007 40.710 40.800 -0.162 0.000 0.930 55 D HN 0.521 nan 8.370 nan 0.000 0.521 56 D N -0.358 120.099 120.400 0.095 0.000 2.312 56 D HA 0.455 5.094 4.640 -0.002 0.000 0.248 56 D C 1.027 177.361 176.300 0.056 0.000 1.086 56 D CA 0.394 54.510 54.000 0.193 0.000 0.948 56 D CB 1.307 42.264 40.800 0.261 0.000 1.162 56 D HN 0.141 nan 8.370 nan 0.000 0.446 57 G N 1.117 109.976 108.800 0.098 0.000 2.795 57 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.664 57 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.664 57 G C -2.740 172.111 174.900 -0.082 0.000 1.381 57 G CA -1.167 43.933 45.100 0.001 0.000 0.853 57 G HN 0.404 nan 8.290 nan 0.000 0.545 58 P HA 0.318 nan 4.420 nan 0.000 0.271 58 P C 0.638 177.756 177.300 -0.303 0.000 1.216 58 P CA 0.507 63.526 63.100 -0.136 0.000 0.771 58 P CB 0.140 31.780 31.700 -0.099 0.000 0.864 59 N N -0.999 117.540 118.700 -0.268 0.000 2.965 59 N HA -0.159 4.579 4.740 -0.002 0.000 0.232 59 N C 0.791 176.033 175.510 -0.447 0.000 0.913 59 N CA 0.625 53.448 53.050 -0.379 0.000 0.981 59 N CB -1.626 36.473 38.487 -0.648 0.000 1.077 59 N HN 0.617 nan 8.380 nan 0.000 0.589 60 G N 0.310 108.887 108.800 -0.371 0.000 2.684 60 G HA2 0.165 4.124 3.960 -0.002 0.000 0.255 60 G HA3 0.165 4.124 3.960 -0.002 0.000 0.255 60 G C 0.792 175.580 174.900 -0.186 0.000 1.219 60 G CA -0.224 44.733 45.100 -0.239 0.000 0.901 60 G HN 0.175 nan 8.290 nan 0.000 0.548 61 R N 0.047 120.454 120.500 -0.155 0.000 2.120 61 R HA -0.084 4.254 4.340 -0.002 0.000 0.234 61 R C 2.752 178.856 176.300 -0.326 0.000 1.123 61 R CA 1.134 57.125 56.100 -0.183 0.000 0.975 61 R CB -0.409 29.797 30.300 -0.157 0.000 0.866 61 R HN 0.585 nan 8.270 nan 0.000 0.446 62 G N 1.348 109.787 108.800 -0.603 0.000 2.421 62 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 62 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 62 G C 1.256 175.685 174.900 -0.784 0.000 1.171 62 G CA 0.409 44.806 45.100 -1.171 0.000 0.775 62 G HN 0.197 nan 8.290 nan 0.000 0.543 63 E N 0.490 120.355 120.200 -0.558 0.000 2.106 63 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 63 E C 2.659 179.209 176.600 -0.084 0.000 0.984 63 E CA 0.762 57.063 56.400 -0.165 0.000 0.806 63 E CB -0.238 29.403 29.700 -0.097 0.000 0.750 63 E HN 0.587 nan 8.360 nan 0.000 0.458 64 Q N 0.095 119.829 119.800 -0.110 0.000 2.079 64 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 64 Q C 2.284 178.286 176.000 0.004 0.000 0.974 64 Q CA 0.855 56.638 55.803 -0.034 0.000 0.840 64 Q CB -0.125 28.592 28.738 -0.034 0.000 0.898 64 Q HN 0.122 nan 8.270 nan 0.000 0.430 65 L N 0.548 121.747 121.223 -0.041 0.000 2.093 65 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 65 L C 2.045 178.967 176.870 0.087 0.000 1.085 65 L CA 1.194 56.052 54.840 0.029 0.000 0.755 65 L CB -0.525 41.517 42.059 -0.027 0.000 0.904 65 L HN 0.200 nan 8.230 nan 0.000 0.435 66 L N -0.009 121.251 121.223 0.062 0.000 2.012 66 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 66 L C 2.505 179.414 176.870 0.066 0.000 1.073 66 L CA 2.162 57.056 54.840 0.091 0.000 0.748 66 L CB -1.117 41.029 42.059 0.146 0.000 0.891 66 L HN 0.272 nan 8.230 nan 0.000 0.431 67 A N -1.523 121.337 122.820 0.068 0.000 1.902 67 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 67 A C 2.302 179.931 177.584 0.076 0.000 1.181 67 A CA 1.864 53.938 52.037 0.062 0.000 0.623 67 A CB -1.200 17.838 19.000 0.064 0.000 0.818 67 A HN 0.633 nan 8.150 nan 0.000 0.443 68 Y N 0.533 120.821 120.300 -0.019 0.000 2.163 68 Y HA -0.155 4.394 4.550 -0.003 0.000 0.288 68 Y C 2.424 178.290 175.900 -0.057 0.000 1.136 68 Y CA 1.693 59.776 58.100 -0.027 0.000 1.147 68 Y CB -0.439 38.011 38.460 -0.016 0.000 0.987 68 Y HN 0.063 nan 8.280 nan 0.000 0.509 69 V N 0.633 120.501 119.914 -0.077 0.000 2.332 69 V HA -0.346 3.772 4.120 -0.002 0.000 0.248 69 V C 2.250 178.223 176.094 -0.201 0.000 1.055 69 V CA 2.389 64.588 62.300 -0.168 0.000 1.038 69 V CB -0.570 31.224 31.823 -0.049 0.000 0.651 69 V HN 0.343 nan 8.190 nan 0.000 0.450 70 K N -0.492 119.837 120.400 -0.119 0.000 2.097 70 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 70 K C 2.266 178.780 176.600 -0.145 0.000 1.049 70 K CA 1.481 57.707 56.287 -0.103 0.000 0.933 70 K CB -0.187 32.285 32.500 -0.046 0.000 0.717 70 K HN 0.550 nan 8.250 nan 0.000 0.442 71 Q N 0.168 119.857 119.800 -0.184 0.000 2.119 71 Q HA -0.102 4.237 4.340 -0.002 0.000 0.201 71 Q C 2.112 177.925 176.000 -0.312 0.000 0.972 71 Q CA 1.121 56.805 55.803 -0.199 0.000 0.847 71 Q CB 0.068 28.709 28.738 -0.162 0.000 0.903 71 Q HN 0.075 nan 8.270 nan 0.000 0.433 72 V N 0.933 120.539 119.914 -0.514 0.000 2.358 72 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 72 V C 2.080 177.922 176.094 -0.420 0.000 1.047 72 V CA 1.425 63.321 62.300 -0.673 0.000 1.035 72 V CB -0.406 30.838 31.823 -0.965 0.000 0.658 72 V HN 0.355 nan 8.190 nan 0.000 0.452 73 L N -0.024 121.028 121.223 -0.284 0.000 2.141 73 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 73 L C 2.692 179.490 176.870 -0.119 0.000 1.094 73 L CA 1.361 56.100 54.840 -0.168 0.000 0.763 73 L CB -0.744 41.242 42.059 -0.123 0.000 0.908 73 L HN 0.359 nan 8.230 nan 0.000 0.437 74 A N 0.124 122.872 122.820 -0.121 0.000 1.898 74 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 74 A C 2.543 180.085 177.584 -0.069 0.000 1.181 74 A CA 1.566 53.556 52.037 -0.078 0.000 0.620 74 A CB -0.593 18.366 19.000 -0.068 0.000 0.819 74 A HN 0.368 nan 8.150 nan 0.000 0.442 75 A N -0.280 122.481 122.820 -0.097 0.000 1.873 75 A HA -0.096 4.222 4.320 -0.002 0.000 0.215 75 A C 2.475 180.038 177.584 -0.036 0.000 1.186 75 A CA 2.625 54.625 52.037 -0.061 0.000 0.616 75 A CB -1.309 17.648 19.000 -0.072 0.000 0.823 75 A HN 0.750 nan 8.150 nan 0.000 0.442 76 T N -4.586 109.928 114.554 -0.066 0.000 2.978 76 T HA 0.352 4.701 4.350 -0.002 0.000 0.262 76 T C 1.602 176.299 174.700 -0.004 0.000 1.063 76 T CA 1.365 63.455 62.100 -0.017 0.000 1.140 76 T CB -0.170 68.683 68.868 -0.025 0.000 0.886 76 T HN 1.784 nan 8.240 nan 0.000 0.470 77 G N 1.384 110.172 108.800 -0.019 0.000 2.175 77 G HA2 -0.017 3.941 3.960 -0.002 0.000 0.244 77 G HA3 -0.017 3.941 3.960 -0.002 0.000 0.244 77 G C 0.318 175.230 174.900 0.020 0.000 0.982 77 G CA 0.038 45.138 45.100 -0.000 0.000 0.641 77 G HN 1.175 nan 8.290 nan 0.000 0.527 78 A N 0.033 122.869 122.820 0.026 0.000 2.366 78 A HA 0.699 5.017 4.320 -0.002 0.000 0.249 78 A C 1.635 179.257 177.584 0.063 0.000 1.084 78 A CA 1.438 53.529 52.037 0.090 0.000 0.794 78 A CB 0.382 19.453 19.000 0.118 0.000 1.034 78 A HN 1.437 nan 8.150 nan 0.000 0.491 79 T N -1.569 113.053 114.554 0.113 0.000 3.037 79 T HA 0.282 4.631 4.350 -0.002 0.000 0.252 79 T C 0.560 175.191 174.700 -0.116 0.000 1.073 79 T CA 0.609 62.718 62.100 0.015 0.000 1.091 79 T CB -0.138 68.762 68.868 0.053 0.000 0.935 79 T HN 0.648 nan 8.240 nan 0.000 0.488 80 K N 0.489 120.741 120.400 -0.248 0.000 2.495 80 K HA 0.703 5.022 4.320 -0.002 0.000 0.268 80 K C -1.463 174.968 176.600 -0.281 0.000 1.008 80 K CA -1.097 54.927 56.287 -0.438 0.000 0.882 80 K CB 2.949 34.904 32.500 -0.909 0.000 1.443 80 K HN 0.092 nan 8.250 nan 0.000 0.447 81 V N -1.831 117.962 119.914 -0.203 0.000 3.102 81 V HA 0.587 4.706 4.120 -0.002 0.000 0.312 81 V C -1.252 174.831 176.094 -0.019 0.000 1.135 81 V CA -0.992 61.277 62.300 -0.051 0.000 1.022 81 V CB 2.055 33.847 31.823 -0.052 0.000 1.056 81 V HN 0.651 nan 8.190 nan 0.000 0.436 82 N N 2.490 121.226 118.700 0.060 0.000 2.444 82 N HA 0.565 5.304 4.740 -0.002 0.000 0.262 82 N C -1.013 174.536 175.510 0.064 0.000 0.974 82 N CA -0.179 52.920 53.050 0.082 0.000 0.933 82 N CB 1.835 40.394 38.487 0.120 0.000 1.137 82 N HN 0.686 nan 8.380 nan 0.000 0.498 83 L N 3.247 124.505 121.223 0.059 0.000 2.289 83 L HA 0.545 4.884 4.340 -0.002 0.000 0.285 83 L C 0.157 177.073 176.870 0.076 0.000 1.049 83 L CA -0.423 54.446 54.840 0.048 0.000 0.804 83 L CB 1.044 43.121 42.059 0.031 0.000 1.195 83 L HN 0.310 nan 8.230 nan 0.000 0.428 84 I N 2.795 123.381 120.570 0.027 0.000 2.439 84 I HA 0.431 4.600 4.170 -0.002 0.000 0.283 84 I C 0.262 176.419 176.117 0.067 0.000 1.023 84 I CA -0.278 61.043 61.300 0.035 0.000 1.100 84 I CB 1.808 39.800 38.000 -0.013 0.000 1.238 84 I HN 0.629 nan 8.210 nan 0.000 0.445 85 G N 4.328 113.210 108.800 0.136 0.000 2.448 85 G HA2 0.410 4.369 3.960 -0.002 0.000 0.324 85 G HA3 0.410 4.369 3.960 -0.002 0.000 0.324 85 G C -1.551 173.521 174.900 0.287 0.000 1.203 85 G CA -0.319 44.920 45.100 0.232 0.000 0.954 85 G HN 0.642 nan 8.290 nan 0.000 0.480 86 H N 1.410 120.620 119.070 0.232 0.000 2.495 86 H HA 0.528 5.083 4.556 -0.002 0.000 0.348 86 H C 0.724 176.066 175.328 0.024 0.000 1.113 86 H CA 0.322 56.392 56.048 0.036 0.000 1.195 86 H CB 1.879 31.534 29.762 -0.180 0.000 1.521 86 H HN 0.752 nan 8.280 nan 0.000 0.509 87 S N 2.239 117.599 115.700 -0.566 0.000 4.059 87 S HA -0.373 4.095 4.470 -0.002 0.000 0.624 87 S C 1.672 176.159 174.600 -0.188 0.000 2.019 87 S CA 1.773 59.779 58.200 -0.324 0.000 4.197 87 S CB -1.286 61.771 63.200 -0.239 0.000 0.215 87 S HN 0.920 nan 8.310 nan 0.000 0.609 88 Q N 0.981 120.708 119.800 -0.121 0.000 2.291 88 Q HA -0.040 4.299 4.340 -0.002 0.000 0.206 88 Q C 2.086 177.979 176.000 -0.178 0.000 0.976 88 Q CA 1.582 57.287 55.803 -0.164 0.000 0.875 88 Q CB -0.984 27.681 28.738 -0.122 0.000 0.927 88 Q HN 0.774 nan 8.270 nan 0.000 0.450 89 G N -0.201 108.525 108.800 -0.124 0.000 2.462 89 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 89 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 89 G C 1.195 176.043 174.900 -0.086 0.000 1.121 89 G CA 0.704 45.743 45.100 -0.102 0.000 0.758 89 G HN 0.514 nan 8.290 nan 0.000 0.559 90 G N 0.689 109.416 108.800 -0.122 0.000 2.421 90 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.217 90 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.217 90 G C 1.738 176.532 174.900 -0.176 0.000 1.143 90 G CA 0.551 45.562 45.100 -0.149 0.000 0.784 90 G HN 0.437 nan 8.290 nan 0.000 0.541 91 L N 0.528 121.611 121.223 -0.232 0.000 2.109 91 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 91 L C 3.073 179.870 176.870 -0.121 0.000 1.086 91 L CA 1.356 56.067 54.840 -0.215 0.000 0.760 91 L CB -0.790 40.972 42.059 -0.496 0.000 0.910 91 L HN 0.128 nan 8.230 nan 0.000 0.437 92 T N -1.017 113.442 114.554 -0.158 0.000 2.821 92 T HA -0.132 4.216 4.350 -0.002 0.000 0.267 92 T C 2.159 176.843 174.700 -0.026 0.000 1.046 92 T CA 1.499 63.528 62.100 -0.118 0.000 1.139 92 T CB -0.087 68.676 68.868 -0.174 0.000 0.871 92 T HN 0.226 nan 8.240 nan 0.000 0.454 93 S N 1.042 116.725 115.700 -0.029 0.000 2.383 93 S HA -0.013 4.456 4.470 -0.002 0.000 0.227 93 S C 2.158 176.781 174.600 0.037 0.000 1.026 93 S CA 0.740 58.945 58.200 0.008 0.000 0.981 93 S CB -0.154 63.047 63.200 0.002 0.000 0.818 93 S HN 0.436 nan 8.310 nan 0.000 0.472 94 R N -0.388 120.131 120.500 0.032 0.000 2.120 94 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 94 R C 2.123 178.458 176.300 0.059 0.000 1.123 94 R CA 1.273 57.412 56.100 0.066 0.000 0.975 94 R CB -0.384 29.967 30.300 0.085 0.000 0.866 94 R HN 0.519 nan 8.270 nan 0.000 0.446 95 Y N 0.933 121.150 120.300 -0.138 0.000 2.097 95 Y HA -0.297 4.252 4.550 -0.002 0.000 0.282 95 Y C 2.122 178.006 175.900 -0.028 0.000 1.152 95 Y CA 1.678 59.625 58.100 -0.255 0.000 1.136 95 Y CB -0.187 38.105 38.460 -0.279 0.000 0.975 95 Y HN -0.226 nan 8.280 nan 0.000 0.498 96 V N 0.449 120.525 119.914 0.272 0.000 2.343 96 V HA -0.336 3.782 4.120 -0.002 0.000 0.247 96 V C 2.628 178.773 176.094 0.084 0.000 1.051 96 V CA 1.797 64.208 62.300 0.186 0.000 1.036 96 V CB -1.532 30.369 31.823 0.130 0.000 0.654 96 V HN 0.594 nan 8.190 nan 0.000 0.451 97 A N -0.302 122.553 122.820 0.059 0.000 2.019 97 A HA -0.043 4.275 4.320 -0.002 0.000 0.219 97 A C 2.334 180.023 177.584 0.176 0.000 1.164 97 A CA 1.988 54.057 52.037 0.054 0.000 0.644 97 A CB -0.500 18.508 19.000 0.013 0.000 0.805 97 A HN 0.567 nan 8.150 nan 0.000 0.449 98 A N -0.334 122.555 122.820 0.116 0.000 1.878 98 A HA 0.140 4.458 4.320 -0.002 0.000 0.213 98 A C 2.202 179.804 177.584 0.030 0.000 1.192 98 A CA 1.590 53.686 52.037 0.099 0.000 0.619 98 A CB -0.893 18.200 19.000 0.156 0.000 0.837 98 A HN 1.063 nan 8.150 nan 0.000 0.446 99 V N -4.264 115.632 119.914 -0.030 0.000 2.951 99 V HA 0.532 4.651 4.120 -0.002 0.000 0.255 99 V C 1.143 177.244 176.094 0.012 0.000 1.088 99 V CA 1.071 63.343 62.300 -0.048 0.000 1.109 99 V CB -0.268 31.479 31.823 -0.127 0.000 0.724 99 V HN 0.768 nan 8.190 nan 0.000 0.471 100 A N 1.032 123.879 122.820 0.044 0.000 3.355 100 A HA 0.611 4.930 4.320 -0.002 0.000 0.290 100 A C -1.100 176.531 177.584 0.077 0.000 0.973 100 A CA -0.601 51.465 52.037 0.049 0.000 0.933 100 A CB 0.203 19.230 19.000 0.045 0.000 1.138 100 A HN 0.359 nan 8.150 nan 0.000 0.490 101 P HA -0.263 nan 4.420 nan 0.000 0.218 101 P C 1.304 178.749 177.300 0.241 0.000 1.148 101 P CA 1.375 64.626 63.100 0.253 0.000 0.822 101 P CB 0.165 31.933 31.700 0.114 0.000 0.784 102 Q N 0.255 120.108 119.800 0.088 0.000 2.364 102 Q HA -0.069 4.269 4.340 -0.002 0.000 0.207 102 Q C 1.756 177.755 176.000 -0.002 0.000 0.970 102 Q CA 1.129 56.954 55.803 0.037 0.000 0.888 102 Q CB -1.018 27.725 28.738 0.008 0.000 0.951 102 Q HN 0.354 nan 8.270 nan 0.000 0.469 103 L N 0.659 121.880 121.223 -0.004 0.000 2.607 103 L HA 0.290 4.628 4.340 -0.002 0.000 0.228 103 L C 0.013 176.817 176.870 -0.111 0.000 1.123 103 L CA -0.241 54.560 54.840 -0.064 0.000 0.890 103 L CB 0.856 42.888 42.059 -0.044 0.000 1.103 103 L HN -0.113 nan 8.230 nan 0.000 0.468 104 V N -0.324 119.532 119.914 -0.097 0.000 2.540 104 V HA 0.480 4.598 4.120 -0.002 0.000 0.302 104 V C 0.697 176.683 176.094 -0.181 0.000 1.035 104 V CA -0.147 62.032 62.300 -0.203 0.000 0.873 104 V CB 1.708 33.312 31.823 -0.364 0.000 0.992 104 V HN 0.105 nan 8.190 nan 0.000 0.428 105 A N 3.426 126.146 122.820 -0.168 0.000 2.085 105 A HA 0.546 4.864 4.320 -0.002 0.000 0.208 105 A C 0.821 178.444 177.584 0.064 0.000 1.191 105 A CA 0.812 52.822 52.037 -0.044 0.000 0.799 105 A CB 0.233 19.188 19.000 -0.076 0.000 0.877 105 A HN 1.116 nan 8.150 nan 0.000 0.473 106 S N -1.848 113.871 115.700 0.030 0.000 2.565 106 S HA 0.621 5.089 4.470 -0.002 0.000 0.269 106 S C -1.419 173.256 174.600 0.124 0.000 1.153 106 S CA -0.561 57.721 58.200 0.137 0.000 0.835 106 S CB 1.593 64.961 63.200 0.280 0.000 1.122 106 S HN 0.476 nan 8.310 nan 0.000 0.462 107 V N 1.764 121.817 119.914 0.232 0.000 2.525 107 V HA 0.660 4.778 4.120 -0.002 0.000 0.299 107 V C -0.639 175.708 176.094 0.423 0.000 1.034 107 V CA -0.315 62.143 62.300 0.263 0.000 0.863 107 V CB 1.759 33.746 31.823 0.274 0.000 0.999 107 V HN 1.056 nan 8.190 nan 0.000 0.423 108 T N 3.091 117.845 114.554 0.333 0.000 2.812 108 T HA 0.624 4.972 4.350 -0.002 0.000 0.282 108 T C -0.030 174.734 174.700 0.106 0.000 0.990 108 T CA -0.498 61.789 62.100 0.312 0.000 0.960 108 T CB 1.618 70.660 68.868 0.290 0.000 0.948 108 T HN 0.862 nan 8.240 nan 0.000 0.438 109 T N 0.932 115.538 114.554 0.086 0.000 2.829 109 T HA 0.779 5.127 4.350 -0.002 0.000 0.280 109 T C -0.471 174.106 174.700 -0.206 0.000 0.999 109 T CA -0.837 61.254 62.100 -0.016 0.000 0.983 109 T CB 0.591 69.508 68.868 0.083 0.000 0.968 109 T HN 0.475 nan 8.240 nan 0.000 0.446 110 I N 2.380 122.818 120.570 -0.219 0.000 2.410 110 I HA 0.526 4.694 4.170 -0.002 0.000 0.286 110 I C 1.140 177.253 176.117 -0.006 0.000 1.009 110 I CA -0.784 60.342 61.300 -0.290 0.000 1.111 110 I CB 1.375 39.217 38.000 -0.263 0.000 1.262 110 I HN 1.118 nan 8.210 nan 0.000 0.443 111 G N 3.737 112.588 108.800 0.086 0.000 2.305 111 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.287 111 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.287 111 G C 0.157 175.085 174.900 0.047 0.000 1.036 111 G CA 0.167 45.360 45.100 0.155 0.000 0.887 111 G HN 0.566 nan 8.290 nan 0.000 0.505 112 T N 2.262 116.781 114.554 -0.059 0.000 2.743 112 T HA 0.500 4.849 4.350 -0.002 0.000 0.293 112 T C -1.736 172.810 174.700 -0.257 0.000 0.945 112 T CA -0.874 61.072 62.100 -0.257 0.000 1.030 112 T CB 2.134 70.684 68.868 -0.530 0.000 0.912 112 T HN 0.162 nan 8.240 nan 0.000 0.483 113 P HA 0.165 nan 4.420 nan 0.000 0.231 113 P C 0.792 178.032 177.300 -0.100 0.000 1.811 113 P CA -0.324 62.718 63.100 -0.095 0.000 1.051 113 P CB 0.011 31.662 31.700 -0.081 0.000 1.951 114 H N 1.853 120.935 119.070 0.018 0.000 2.426 114 H HA -0.052 4.502 4.556 -0.002 0.000 0.298 114 H C 1.168 176.537 175.328 0.069 0.000 1.107 114 H CA 1.311 57.383 56.048 0.040 0.000 1.298 114 H CB 0.264 30.073 29.762 0.078 0.000 1.377 114 H HN 0.283 nan 8.280 nan 0.000 0.519 115 R N 0.391 120.998 120.500 0.178 0.000 2.466 115 R HA 0.247 4.585 4.340 -0.002 0.000 0.279 115 R C 0.540 176.884 176.300 0.072 0.000 0.976 115 R CA 0.393 56.568 56.100 0.124 0.000 1.081 115 R CB 0.488 30.859 30.300 0.118 0.000 1.215 115 R HN 0.391 nan 8.270 nan 0.000 0.546 116 G N 0.519 109.344 108.800 0.042 0.000 2.662 116 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.686 116 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.686 116 G C -0.909 173.990 174.900 -0.002 0.000 1.271 116 G CA -0.311 44.794 45.100 0.009 0.000 0.816 116 G HN 0.144 nan 8.290 nan 0.000 0.608 117 S N -0.490 115.196 115.700 -0.023 0.000 2.449 117 S HA 0.605 5.074 4.470 -0.002 0.000 0.310 117 S C 1.058 175.654 174.600 -0.006 0.000 1.096 117 S CA 0.165 58.352 58.200 -0.022 0.000 1.095 117 S CB 1.595 64.761 63.200 -0.056 0.000 1.007 117 S HN 0.621 nan 8.310 nan 0.000 0.474 118 E N 2.912 123.125 120.200 0.021 0.000 2.268 118 E HA 0.004 4.352 4.350 -0.002 0.000 0.195 118 E C 0.939 177.572 176.600 0.056 0.000 0.995 118 E CA 0.891 57.311 56.400 0.034 0.000 0.836 118 E CB -0.140 29.584 29.700 0.040 0.000 0.763 118 E HN 0.783 nan 8.360 nan 0.000 0.491 119 F N 0.673 120.565 119.950 -0.096 0.000 2.206 119 F HA 0.031 4.557 4.527 -0.002 0.000 0.298 119 F C 2.069 177.815 175.800 -0.089 0.000 1.090 119 F CA 1.055 58.980 58.000 -0.124 0.000 1.323 119 F CB -0.403 38.444 39.000 -0.256 0.000 1.028 119 F HN 0.020 nan 8.300 nan 0.000 0.492 120 A N -0.088 122.617 122.820 -0.191 0.000 1.933 120 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 120 A C 1.959 179.413 177.584 -0.218 0.000 1.175 120 A CA 1.963 53.850 52.037 -0.249 0.000 0.628 120 A CB -0.876 18.038 19.000 -0.142 0.000 0.814 120 A HN 0.400 nan 8.150 nan 0.000 0.444 121 D N -1.068 119.255 120.400 -0.129 0.000 2.117 121 D HA -0.115 4.523 4.640 -0.002 0.000 0.198 121 D C 1.599 177.832 176.300 -0.112 0.000 0.982 121 D CA 1.157 55.103 54.000 -0.091 0.000 0.828 121 D CB -0.477 40.304 40.800 -0.031 0.000 0.967 121 D HN 0.489 nan 8.370 nan 0.000 0.464 122 F N 1.653 121.431 119.950 -0.286 0.000 2.095 122 F HA -0.233 4.292 4.527 -0.002 0.000 0.298 122 F C 2.150 177.731 175.800 -0.364 0.000 1.104 122 F CA 1.138 58.957 58.000 -0.302 0.000 1.232 122 F CB -0.299 38.492 39.000 -0.347 0.000 0.987 122 F HN -0.217 nan 8.300 nan 0.000 0.475 123 V N 0.742 120.373 119.914 -0.472 0.000 2.295 123 V HA -0.348 3.771 4.120 -0.002 0.000 0.246 123 V C 2.466 178.348 176.094 -0.353 0.000 1.049 123 V CA 2.271 64.280 62.300 -0.486 0.000 1.024 123 V CB -0.988 30.540 31.823 -0.493 0.000 0.648 123 V HN 0.515 nan 8.190 nan 0.000 0.447 124 Q N -0.003 119.635 119.800 -0.271 0.000 2.096 124 Q HA -0.327 4.012 4.340 -0.002 0.000 0.204 124 Q C 2.002 177.883 176.000 -0.198 0.000 0.982 124 Q CA 2.528 58.218 55.803 -0.189 0.000 0.850 124 Q CB -0.228 28.427 28.738 -0.138 0.000 0.901 124 Q HN 0.776 nan 8.270 nan 0.000 0.422 125 D N -0.997 119.254 120.400 -0.248 0.000 2.097 125 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 125 D C 1.851 177.983 176.300 -0.280 0.000 0.984 125 D CA 1.412 55.268 54.000 -0.240 0.000 0.826 125 D CB 0.071 40.724 40.800 -0.246 0.000 0.973 125 D HN 0.169 nan 8.370 nan 0.000 0.460 126 V N 0.676 120.340 119.914 -0.417 0.000 2.343 126 V HA -0.216 3.902 4.120 -0.002 0.000 0.247 126 V C 2.529 178.492 176.094 -0.219 0.000 1.051 126 V CA 1.229 63.310 62.300 -0.366 0.000 1.036 126 V CB -0.547 30.988 31.823 -0.480 0.000 0.654 126 V HN 0.365 nan 8.190 nan 0.000 0.451 127 L N -0.483 120.622 121.223 -0.196 0.000 2.261 127 L HA -0.202 4.136 4.340 -0.002 0.000 0.216 127 L C 2.465 179.275 176.870 -0.099 0.000 1.114 127 L CA 1.425 56.188 54.840 -0.127 0.000 0.777 127 L CB -0.654 41.337 42.059 -0.112 0.000 0.910 127 L HN 0.340 nan 8.230 nan 0.000 0.440 128 K N -0.776 119.558 120.400 -0.109 0.000 2.211 128 K HA -0.091 4.228 4.320 -0.002 0.000 0.203 128 K C 1.883 178.440 176.600 -0.071 0.000 1.050 128 K CA 1.475 57.712 56.287 -0.082 0.000 0.945 128 K CB -0.026 32.424 32.500 -0.084 0.000 0.732 128 K HN 0.291 nan 8.250 nan 0.000 0.451 129 T N -0.289 114.215 114.554 -0.083 0.000 3.046 129 T HA -0.037 4.311 4.350 -0.002 0.000 0.242 129 T C -0.029 174.636 174.700 -0.057 0.000 1.018 129 T CA 0.470 62.530 62.100 -0.067 0.000 1.131 129 T CB 0.226 69.049 68.868 -0.074 0.000 0.904 129 T HN 0.083 nan 8.240 nan 0.000 0.459 130 D N 1.696 122.055 120.400 -0.068 0.000 2.389 130 D HA 0.264 4.903 4.640 -0.002 0.000 0.256 130 D C -1.991 174.277 176.300 -0.053 0.000 1.239 130 D CA -2.424 51.545 54.000 -0.052 0.000 0.925 130 D CB 1.772 42.544 40.800 -0.047 0.000 1.145 130 D HN -0.037 nan 8.370 nan 0.000 0.542 131 P HA -0.147 nan 4.420 nan 0.000 0.226 131 P C 1.052 178.337 177.300 -0.026 0.000 1.146 131 P CA 1.049 64.127 63.100 -0.036 0.000 0.773 131 P CB 0.090 31.774 31.700 -0.027 0.000 0.772 132 T N -5.311 109.232 114.554 -0.019 0.000 3.044 132 T HA 0.261 4.610 4.350 -0.002 0.000 0.255 132 T C 1.803 176.504 174.700 0.002 0.000 1.073 132 T CA 1.043 63.141 62.100 -0.003 0.000 1.125 132 T CB -0.903 67.967 68.868 0.004 0.000 0.908 132 T HN 0.202 nan 8.240 nan 0.000 0.480 133 G N 1.533 110.323 108.800 -0.018 0.000 2.212 133 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.266 133 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.266 133 G C 0.846 175.759 174.900 0.022 0.000 0.978 133 G CA 0.490 45.577 45.100 -0.021 0.000 0.632 133 G HN 0.570 nan 8.290 nan 0.000 0.537 134 L N 1.803 123.046 121.223 0.032 0.000 2.456 134 L HA 0.002 4.341 4.340 -0.002 0.000 0.224 134 L C 2.824 179.721 176.870 0.046 0.000 1.148 134 L CA 1.561 56.431 54.840 0.051 0.000 0.825 134 L CB -0.403 41.680 42.059 0.041 0.000 0.937 134 L HN 0.525 nan 8.230 nan 0.000 0.450 135 S N -2.051 113.664 115.700 0.026 0.000 2.555 135 S HA -0.059 4.410 4.470 -0.002 0.000 0.230 135 S C 1.042 175.669 174.600 0.046 0.000 0.978 135 S CA 0.098 58.312 58.200 0.023 0.000 0.934 135 S CB -0.155 63.044 63.200 -0.000 0.000 0.766 135 S HN 0.318 nan 8.310 nan 0.000 0.533 136 S N 1.905 117.649 115.700 0.074 0.000 2.429 136 S HA 0.367 4.836 4.470 -0.002 0.000 0.302 136 S C 1.276 175.971 174.600 0.157 0.000 1.115 136 S CA -0.111 58.176 58.200 0.145 0.000 1.095 136 S CB 1.153 64.487 63.200 0.223 0.000 0.987 136 S HN 0.464 nan 8.310 nan 0.000 0.474 137 T N 2.789 117.424 114.554 0.136 0.000 2.881 137 T HA -0.097 4.252 4.350 -0.002 0.000 0.270 137 T C 1.650 176.432 174.700 0.138 0.000 1.068 137 T CA 1.587 63.755 62.100 0.113 0.000 1.131 137 T CB -0.524 68.392 68.868 0.080 0.000 0.871 137 T HN 0.433 nan 8.240 nan 0.000 0.479 138 V N 1.231 121.252 119.914 0.178 0.000 2.379 138 V HA 0.022 4.141 4.120 -0.002 0.000 0.245 138 V C 2.678 178.958 176.094 0.311 0.000 1.044 138 V CA 1.232 63.644 62.300 0.186 0.000 1.036 138 V CB -0.571 31.334 31.823 0.138 0.000 0.664 138 V HN 0.487 nan 8.190 nan 0.000 0.453 139 I N 0.633 121.436 120.570 0.388 0.000 2.252 139 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 139 I C 2.696 179.009 176.117 0.326 0.000 1.102 139 I CA 1.362 62.911 61.300 0.415 0.000 1.385 139 I CB -0.578 37.585 38.000 0.273 0.000 1.064 139 I HN 0.286 nan 8.210 nan 0.000 0.414 140 A N 0.896 123.846 122.820 0.217 0.000 1.908 140 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 140 A C 2.538 180.209 177.584 0.145 0.000 1.181 140 A CA 1.980 54.108 52.037 0.152 0.000 0.627 140 A CB -0.750 18.313 19.000 0.105 0.000 0.818 140 A HN 0.442 nan 8.150 nan 0.000 0.445 141 A N -1.239 121.675 122.820 0.156 0.000 1.898 141 A HA 0.018 4.336 4.320 -0.002 0.000 0.216 141 A C 2.042 179.723 177.584 0.161 0.000 1.181 141 A CA 1.508 53.619 52.037 0.122 0.000 0.620 141 A CB -0.705 18.355 19.000 0.100 0.000 0.819 141 A HN 0.699 nan 8.150 nan 0.000 0.442 142 F N 0.881 120.886 119.950 0.092 0.000 2.069 142 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 142 F C 2.201 178.113 175.800 0.187 0.000 1.113 142 F CA 2.147 60.217 58.000 0.117 0.000 1.214 142 F CB -0.403 38.641 39.000 0.074 0.000 0.978 142 F HN 0.023 nan 8.300 nan 0.000 0.474 143 V N 0.885 120.892 119.914 0.156 0.000 2.407 143 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 143 V C 2.014 178.092 176.094 -0.026 0.000 1.055 143 V CA 2.351 64.675 62.300 0.041 0.000 1.049 143 V CB -1.036 30.870 31.823 0.139 0.000 0.662 143 V HN 0.422 nan 8.190 nan 0.000 0.455 144 N N -0.417 118.286 118.700 0.005 0.000 2.205 144 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 144 N C 1.597 177.055 175.510 -0.087 0.000 1.015 144 N CA 1.304 54.337 53.050 -0.028 0.000 0.862 144 N CB -0.015 38.469 38.487 -0.006 0.000 0.986 144 N HN 0.344 nan 8.380 nan 0.000 0.429 145 V N -0.148 119.698 119.914 -0.113 0.000 2.391 145 V HA -0.050 4.069 4.120 -0.002 0.000 0.237 145 V C 1.403 177.275 176.094 -0.371 0.000 1.046 145 V CA 1.142 63.306 62.300 -0.228 0.000 1.053 145 V CB -0.557 31.136 31.823 -0.216 0.000 0.704 145 V HN 0.128 nan 8.190 nan 0.000 0.475 146 F N 1.874 121.511 119.950 -0.522 0.000 2.333 146 F HA -0.009 4.517 4.527 -0.002 0.000 0.300 146 F C 2.319 177.890 175.800 -0.383 0.000 1.083 146 F CA 1.332 58.994 58.000 -0.564 0.000 1.395 146 F CB -1.096 37.370 39.000 -0.890 0.000 1.056 146 F HN 0.214 nan 8.300 nan 0.000 0.529 147 G N -0.659 108.058 108.800 -0.139 0.000 2.432 147 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.219 147 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.219 147 G C 1.724 176.551 174.900 -0.122 0.000 1.135 147 G CA 1.358 46.403 45.100 -0.091 0.000 0.767 147 G HN 0.409 nan 8.290 nan 0.000 0.550 148 T N -0.881 113.565 114.554 -0.179 0.000 3.085 148 T HA 0.175 4.523 4.350 -0.002 0.000 0.263 148 T C 2.124 176.685 174.700 -0.232 0.000 1.127 148 T CA 0.468 62.459 62.100 -0.181 0.000 1.103 148 T CB -0.118 68.635 68.868 -0.191 0.000 0.921 148 T HN 0.217 nan 8.240 nan 0.000 0.510 149 L N 0.836 121.857 121.223 -0.338 0.000 2.554 149 L HA 0.315 4.654 4.340 -0.002 0.000 0.225 149 L C 0.523 177.286 176.870 -0.179 0.000 1.104 149 L CA -0.309 54.253 54.840 -0.462 0.000 0.866 149 L CB -0.000 41.412 42.059 -1.078 0.000 1.047 149 L HN 0.119 nan 8.230 nan 0.000 0.468 150 V N 0.623 120.481 119.914 -0.093 0.000 2.585 150 V HA 0.030 4.149 4.120 -0.002 0.000 0.296 150 V C 0.587 176.693 176.094 0.019 0.000 1.035 150 V CA 0.253 62.557 62.300 0.006 0.000 1.084 150 V CB 0.987 32.813 31.823 0.006 0.000 0.953 150 V HN 0.183 nan 8.190 nan 0.000 0.483 151 S N 2.597 118.327 115.700 0.051 0.000 2.638 151 S HA 0.444 4.913 4.470 -0.002 0.000 0.298 151 S C 0.573 175.182 174.600 0.015 0.000 1.111 151 S CA -0.461 57.760 58.200 0.034 0.000 1.027 151 S CB 1.570 64.798 63.200 0.047 0.000 1.064 151 S HN 0.959 nan 8.310 nan 0.000 0.525 152 S N 0.717 116.420 115.700 0.005 0.000 3.549 152 S HA -0.137 4.331 4.470 -0.002 0.000 0.366 152 S C -0.156 174.438 174.600 -0.011 0.000 1.012 152 S CA 0.994 59.191 58.200 -0.005 0.000 1.141 152 S CB -1.291 61.905 63.200 -0.007 0.000 0.910 152 S HN 0.779 nan 8.310 nan 0.000 0.471 153 S N -1.544 114.150 115.700 -0.009 0.000 2.540 153 S HA 0.701 5.170 4.470 -0.002 0.000 0.275 153 S C 0.188 174.780 174.600 -0.013 0.000 1.123 153 S CA 0.215 58.408 58.200 -0.013 0.000 0.907 153 S CB 1.504 64.700 63.200 -0.007 0.000 1.081 153 S HN 0.918 nan 8.310 nan 0.000 0.476 154 H N 2.069 121.130 119.070 -0.015 0.000 2.652 154 H HA 0.511 5.066 4.556 -0.002 0.000 0.274 154 H C 0.219 175.541 175.328 -0.012 0.000 1.021 154 H CA -0.070 55.970 56.048 -0.013 0.000 1.187 154 H CB 0.008 29.761 29.762 -0.014 0.000 1.505 154 H HN 0.577 nan 8.280 nan 0.000 0.530 155 N N 0.929 119.623 118.700 -0.010 0.000 2.687 155 N HA 0.004 4.743 4.740 -0.002 0.000 0.275 155 N C 1.230 176.739 175.510 -0.001 0.000 1.789 155 N CA 0.753 53.799 53.050 -0.006 0.000 0.806 155 N CB 0.981 39.464 38.487 -0.006 0.000 1.256 155 N HN 0.597 nan 8.380 nan 0.000 0.500 156 T N -2.140 112.411 114.554 -0.005 0.000 2.699 156 T HA -0.178 4.170 4.350 -0.002 0.000 0.268 156 T C 1.232 175.937 174.700 0.008 0.000 1.036 156 T CA 1.393 63.491 62.100 -0.004 0.000 1.147 156 T CB -0.005 68.851 68.868 -0.020 0.000 0.862 156 T HN -0.006 nan 8.240 nan 0.000 0.446 157 D N 1.814 122.219 120.400 0.008 0.000 2.106 157 D HA -0.064 4.575 4.640 -0.002 0.000 0.191 157 D C 2.954 179.282 176.300 0.045 0.000 0.997 157 D CA 2.298 56.314 54.000 0.026 0.000 0.834 157 D CB -0.873 39.941 40.800 0.023 0.000 0.956 157 D HN 0.736 nan 8.370 nan 0.000 0.448 158 Q N 0.837 120.656 119.800 0.032 0.000 2.084 158 Q HA -0.155 4.183 4.340 -0.002 0.000 0.202 158 Q C 1.851 177.876 176.000 0.042 0.000 0.978 158 Q CA 1.873 57.696 55.803 0.033 0.000 0.844 158 Q CB -0.797 27.950 28.738 0.016 0.000 0.898 158 Q HN 0.281 nan 8.270 nan 0.000 0.426 159 D N -0.085 120.337 120.400 0.036 0.000 2.144 159 D HA 0.036 4.674 4.640 -0.002 0.000 0.200 159 D C 2.127 178.474 176.300 0.078 0.000 0.978 159 D CA 1.514 55.540 54.000 0.044 0.000 0.833 159 D CB -0.343 40.475 40.800 0.029 0.000 0.961 159 D HN 0.588 nan 8.370 nan 0.000 0.470 160 A N 0.533 123.406 122.820 0.088 0.000 1.902 160 A HA -0.125 4.193 4.320 -0.002 0.000 0.217 160 A C 2.115 179.841 177.584 0.237 0.000 1.181 160 A CA 0.888 53.003 52.037 0.131 0.000 0.623 160 A CB -0.608 18.429 19.000 0.062 0.000 0.818 160 A HN 0.201 nan 8.150 nan 0.000 0.443 161 L N -0.499 120.849 121.223 0.209 0.000 2.109 161 L HA 0.059 4.398 4.340 -0.002 0.000 0.207 161 L C 2.688 179.619 176.870 0.100 0.000 1.086 161 L CA 1.723 56.687 54.840 0.205 0.000 0.760 161 L CB -0.681 41.461 42.059 0.139 0.000 0.910 161 L HN 0.347 nan 8.230 nan 0.000 0.437 162 A N -0.844 122.022 122.820 0.076 0.000 2.070 162 A HA -0.049 4.269 4.320 -0.002 0.000 0.220 162 A C 2.356 179.968 177.584 0.046 0.000 1.159 162 A CA 1.289 53.352 52.037 0.043 0.000 0.656 162 A CB -0.825 18.197 19.000 0.035 0.000 0.800 162 A HN 0.454 nan 8.150 nan 0.000 0.453 163 A N -0.447 122.423 122.820 0.083 0.000 2.121 163 A HA 0.096 4.414 4.320 -0.002 0.000 0.218 163 A C 1.926 179.534 177.584 0.041 0.000 1.154 163 A CA 1.119 53.206 52.037 0.084 0.000 0.679 163 A CB -0.423 18.665 19.000 0.147 0.000 0.795 163 A HN 0.492 nan 8.150 nan 0.000 0.458 164 L N -1.612 119.619 121.223 0.013 0.000 2.375 164 L HA 0.033 4.371 4.340 -0.002 0.000 0.215 164 L C 2.518 179.347 176.870 -0.069 0.000 1.108 164 L CA 0.556 55.360 54.840 -0.060 0.000 0.830 164 L CB -0.379 41.596 42.059 -0.140 0.000 0.959 164 L HN 0.416 nan 8.230 nan 0.000 0.457 165 R N 0.697 121.170 120.500 -0.044 0.000 2.117 165 R HA -0.190 4.148 4.340 -0.002 0.000 0.243 165 R C 2.198 178.475 176.300 -0.039 0.000 1.143 165 R CA 2.119 58.194 56.100 -0.041 0.000 0.968 165 R CB -0.208 30.080 30.300 -0.019 0.000 0.863 165 R HN 0.451 nan 8.270 nan 0.000 0.444 166 T N -2.018 112.511 114.554 -0.043 0.000 3.085 166 T HA 0.041 4.390 4.350 -0.002 0.000 0.263 166 T C 1.540 176.186 174.700 -0.090 0.000 1.127 166 T CA 0.472 62.533 62.100 -0.065 0.000 1.103 166 T CB 0.051 68.865 68.868 -0.091 0.000 0.921 166 T HN 0.218 nan 8.240 nan 0.000 0.510 167 L N 2.185 123.358 121.223 -0.082 0.000 2.667 167 L HA 0.269 4.608 4.340 -0.002 0.000 0.232 167 L C 1.182 178.013 176.870 -0.066 0.000 1.138 167 L CA -0.402 54.385 54.840 -0.088 0.000 0.921 167 L CB -0.648 41.352 42.059 -0.099 0.000 1.180 167 L HN 0.316 nan 8.230 nan 0.000 0.487 168 T N -4.063 110.458 114.554 -0.055 0.000 2.860 168 T HA 0.048 4.397 4.350 -0.002 0.000 0.299 168 T C 1.330 176.021 174.700 -0.014 0.000 1.045 168 T CA -0.168 61.906 62.100 -0.043 0.000 1.071 168 T CB 1.274 70.115 68.868 -0.044 0.000 0.985 168 T HN 0.010 nan 8.240 nan 0.000 0.537 169 T N 1.612 116.163 114.554 -0.006 0.000 2.759 169 T HA -0.069 4.280 4.350 -0.002 0.000 0.269 169 T C 2.355 177.072 174.700 0.028 0.000 1.042 169 T CA 1.419 63.529 62.100 0.016 0.000 1.140 169 T CB -0.774 68.103 68.868 0.016 0.000 0.864 169 T HN 0.806 nan 8.240 nan 0.000 0.455 170 A N 1.318 124.148 122.820 0.017 0.000 1.855 170 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 170 A C 2.407 180.019 177.584 0.045 0.000 1.191 170 A CA 1.121 53.174 52.037 0.026 0.000 0.613 170 A CB -0.518 18.489 19.000 0.012 0.000 0.829 170 A HN 0.288 nan 8.150 nan 0.000 0.442 171 Q N -0.261 119.562 119.800 0.038 0.000 2.084 171 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 171 Q C 2.396 178.460 176.000 0.106 0.000 0.978 171 Q CA 2.230 58.070 55.803 0.061 0.000 0.844 171 Q CB -1.024 27.730 28.738 0.027 0.000 0.898 171 Q HN 0.876 nan 8.270 nan 0.000 0.426 172 T N -1.605 112.998 114.554 0.080 0.000 2.904 172 T HA 0.064 4.413 4.350 -0.002 0.000 0.267 172 T C 1.953 176.763 174.700 0.184 0.000 1.059 172 T CA 1.092 63.269 62.100 0.128 0.000 1.137 172 T CB -0.184 68.725 68.868 0.069 0.000 0.879 172 T HN 0.215 nan 8.240 nan 0.000 0.467 173 A N 1.806 124.702 122.820 0.127 0.000 1.902 173 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 173 A C 2.621 180.280 177.584 0.125 0.000 1.181 173 A CA 2.063 54.168 52.037 0.113 0.000 0.623 173 A CB -1.460 17.585 19.000 0.075 0.000 0.818 173 A HN 0.530 nan 8.150 nan 0.000 0.443 174 T N -1.725 112.907 114.554 0.131 0.000 2.777 174 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 174 T C 1.795 176.606 174.700 0.185 0.000 1.040 174 T CA 1.584 63.760 62.100 0.126 0.000 1.141 174 T CB -0.413 68.526 68.868 0.118 0.000 0.868 174 T HN 0.523 nan 8.240 nan 0.000 0.444 175 Y N 2.721 123.103 120.300 0.138 0.000 2.165 175 Y HA -0.162 4.387 4.550 -0.002 0.000 0.286 175 Y C 2.203 178.266 175.900 0.273 0.000 1.155 175 Y CA 1.190 59.435 58.100 0.242 0.000 1.164 175 Y CB -0.378 38.190 38.460 0.180 0.000 0.978 175 Y HN 0.139 nan 8.280 nan 0.000 0.513 176 N N 0.093 118.949 118.700 0.260 0.000 2.309 176 N HA -0.157 4.582 4.740 -0.002 0.000 0.182 176 N C 1.965 177.515 175.510 0.068 0.000 1.018 176 N CA 1.211 54.364 53.050 0.172 0.000 0.876 176 N CB -0.430 38.167 38.487 0.183 0.000 0.972 176 N HN 0.454 nan 8.380 nan 0.000 0.434 177 R N 1.052 121.576 120.500 0.040 0.000 2.090 177 R HA 0.088 4.426 4.340 -0.002 0.000 0.228 177 R C 1.213 177.443 176.300 -0.116 0.000 1.110 177 R CA 1.136 57.224 56.100 -0.020 0.000 0.973 177 R CB -0.071 30.225 30.300 -0.007 0.000 0.869 177 R HN 0.270 nan 8.270 nan 0.000 0.440 178 N N -1.110 117.481 118.700 -0.182 0.000 2.409 178 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 178 N C -0.473 174.492 175.510 -0.908 0.000 1.032 178 N CA 0.562 53.317 53.050 -0.492 0.000 0.898 178 N CB 0.291 38.496 38.487 -0.469 0.000 0.971 178 N HN 0.069 nan 8.380 nan 0.000 0.441 179 F N 0.317 120.083 119.950 -0.307 0.000 2.710 179 F HA 0.391 4.917 4.527 -0.002 0.000 0.345 179 F C -2.547 173.174 175.800 -0.132 0.000 1.362 179 F CA -2.115 55.715 58.000 -0.283 0.000 1.175 179 F CB 1.020 39.730 39.000 -0.483 0.000 1.561 179 F HN -0.293 nan 8.300 nan 0.000 0.593 180 P HA 0.157 nan 4.420 nan 0.000 0.267 180 P C -0.229 177.130 177.300 0.099 0.000 1.200 180 P CA 0.026 63.157 63.100 0.052 0.000 0.772 180 P CB 1.254 32.956 31.700 0.003 0.000 0.855 181 S N 0.826 116.600 115.700 0.123 0.000 2.572 181 S HA 0.546 5.015 4.470 -0.002 0.000 0.274 181 S C 0.610 175.264 174.600 0.089 0.000 1.150 181 S CA -0.233 58.058 58.200 0.152 0.000 0.944 181 S CB 0.919 64.305 63.200 0.311 0.000 1.071 181 S HN 0.351 nan 8.310 nan 0.000 0.479 182 A N 3.336 126.174 122.820 0.031 0.000 2.168 182 A HA 0.231 4.550 4.320 -0.002 0.000 0.215 182 A C 1.876 179.409 177.584 -0.086 0.000 1.152 182 A CA 1.388 53.411 52.037 -0.022 0.000 0.716 182 A CB -0.917 18.060 19.000 -0.039 0.000 0.794 182 A HN 1.127 nan 8.150 nan 0.000 0.465 183 G N -0.556 108.157 108.800 -0.145 0.000 2.484 183 G HA2 0.137 4.095 3.960 -0.002 0.000 0.218 183 G HA3 0.137 4.095 3.960 -0.002 0.000 0.218 183 G C 0.612 175.340 174.900 -0.286 0.000 1.130 183 G CA 0.084 44.905 45.100 -0.465 0.000 0.784 183 G HN 0.429 nan 8.290 nan 0.000 0.543 184 L N 1.181 122.395 121.223 -0.016 0.000 2.305 184 L HA 0.491 4.830 4.340 -0.002 0.000 0.281 184 L C 1.295 178.176 176.870 0.018 0.000 1.085 184 L CA -0.790 54.084 54.840 0.057 0.000 0.813 184 L CB 1.398 43.536 42.059 0.131 0.000 1.157 184 L HN 0.132 nan 8.230 nan 0.000 0.436 185 G N 1.672 110.484 108.800 0.021 0.000 2.508 185 G HA2 0.474 4.433 3.960 -0.002 0.000 0.278 185 G HA3 0.474 4.433 3.960 -0.002 0.000 0.278 185 G C -0.246 174.670 174.900 0.028 0.000 1.389 185 G CA -0.368 44.740 45.100 0.015 0.000 1.050 185 G HN 0.763 nan 8.290 nan 0.000 0.522 186 A N 0.307 123.140 122.820 0.022 0.000 2.492 186 A HA 0.520 4.839 4.320 -0.002 0.000 0.254 186 A C -2.090 175.515 177.584 0.034 0.000 1.091 186 A CA -0.783 51.269 52.037 0.024 0.000 0.768 186 A CB -0.213 18.797 19.000 0.017 0.000 1.028 186 A HN 0.372 nan 8.150 nan 0.000 0.498 187 P HA 0.225 nan 4.420 nan 0.000 0.263 187 P C 1.040 178.362 177.300 0.037 0.000 1.195 187 P CA 1.847 64.973 63.100 0.043 0.000 0.762 187 P CB 0.602 32.326 31.700 0.041 0.000 0.799 188 G N 2.748 111.573 108.800 0.041 0.000 2.155 188 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.257 188 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.257 188 G C 0.898 175.817 174.900 0.030 0.000 0.983 188 G CA 0.583 45.704 45.100 0.034 0.000 0.676 188 G HN 0.620 nan 8.290 nan 0.000 0.528 189 S N -1.912 113.807 115.700 0.032 0.000 2.511 189 S HA 0.246 4.715 4.470 -0.002 0.000 0.214 189 S C 1.560 176.178 174.600 0.030 0.000 0.997 189 S CA 1.140 59.356 58.200 0.027 0.000 0.908 189 S CB 0.215 63.429 63.200 0.023 0.000 0.803 189 S HN 1.974 nan 8.310 nan 0.000 0.504 190 c N 1.595 120.218 118.600 0.039 0.000 4.268 190 c HA -0.158 4.411 4.570 -0.002 0.000 0.299 190 c C -0.025 174.090 174.090 0.041 0.000 1.429 190 c CA 0.603 56.958 56.329 0.044 0.000 2.018 190 c CB -2.783 39.751 42.510 0.038 0.000 1.277 190 c HN 0.799 nan 8.230 nan 0.000 0.767 191 Q N -0.182 119.641 119.800 0.038 0.000 2.394 191 Q HA 0.569 4.907 4.340 -0.002 0.000 0.273 191 Q C 0.171 176.189 176.000 0.031 0.000 1.089 191 Q CA -0.141 55.680 55.803 0.031 0.000 0.812 191 Q CB 2.034 30.784 28.738 0.020 0.000 1.353 191 Q HN 0.526 nan 8.270 nan 0.000 0.438 192 T N -0.253 114.315 114.554 0.024 0.000 2.770 192 T HA 0.558 4.907 4.350 -0.002 0.000 0.281 192 T C 0.397 175.081 174.700 -0.026 0.000 0.981 192 T CA 0.178 62.282 62.100 0.007 0.000 0.955 192 T CB 0.664 69.535 68.868 0.005 0.000 1.060 192 T HN 0.682 nan 8.240 nan 0.000 0.531 193 G N 0.082 108.838 108.800 -0.073 0.000 2.882 193 G HA2 0.617 4.576 3.960 -0.002 0.000 0.164 193 G HA3 0.617 4.576 3.960 -0.002 0.000 0.164 193 G C -0.189 174.640 174.900 -0.118 0.000 1.429 193 G CA -0.116 44.930 45.100 -0.089 0.000 1.059 193 G HN 0.991 nan 8.290 nan 0.000 0.581 194 A N -1.023 121.713 122.820 -0.139 0.000 2.371 194 A HA 0.582 4.901 4.320 -0.002 0.000 0.257 194 A C 1.464 178.926 177.584 -0.203 0.000 1.089 194 A CA 0.589 52.544 52.037 -0.137 0.000 0.794 194 A CB 0.840 19.774 19.000 -0.110 0.000 1.029 194 A HN 1.459 nan 8.150 nan 0.000 0.488 195 A N 1.310 124.028 122.820 -0.170 0.000 2.067 195 A HA 0.323 4.641 4.320 -0.002 0.000 0.217 195 A C 1.291 178.727 177.584 -0.247 0.000 1.156 195 A CA 1.792 53.697 52.037 -0.221 0.000 0.683 195 A CB -0.521 18.386 19.000 -0.156 0.000 0.808 195 A HN 1.503 nan 8.150 nan 0.000 0.455 196 T N -3.319 111.136 114.554 -0.165 0.000 2.865 196 T HA 0.652 5.001 4.350 -0.002 0.000 0.294 196 T C -1.014 173.632 174.700 -0.090 0.000 1.119 196 T CA -0.628 61.402 62.100 -0.117 0.000 1.007 196 T CB 2.191 71.015 68.868 -0.074 0.000 1.225 196 T HN 0.247 nan 8.240 nan 0.000 0.515 197 E N -0.265 119.901 120.200 -0.056 0.000 2.352 197 E HA 0.510 4.858 4.350 -0.002 0.000 0.280 197 E C -1.684 174.845 176.600 -0.119 0.000 0.930 197 E CA -0.739 55.621 56.400 -0.067 0.000 0.765 197 E CB 2.187 31.870 29.700 -0.029 0.000 1.219 197 E HN 0.717 nan 8.360 nan 0.000 0.434 198 T N 3.001 117.479 114.554 -0.126 0.000 2.864 198 T HA 0.434 4.782 4.350 -0.002 0.000 0.310 198 T C -0.898 173.704 174.700 -0.163 0.000 1.040 198 T CA -0.562 61.443 62.100 -0.159 0.000 0.977 198 T CB 0.627 69.438 68.868 -0.095 0.000 0.976 198 T HN 0.358 nan 8.240 nan 0.000 0.459 199 V N -0.071 119.694 119.914 -0.248 0.000 2.656 199 V HA 0.932 5.051 4.120 -0.002 0.000 0.307 199 V C 0.855 176.864 176.094 -0.143 0.000 1.051 199 V CA -0.542 61.657 62.300 -0.168 0.000 0.893 199 V CB 1.069 32.807 31.823 -0.142 0.000 0.999 199 V HN 0.985 nan 8.190 nan 0.000 0.426 200 G N 1.850 110.601 108.800 -0.081 0.000 2.258 200 G HA2 0.089 4.047 3.960 -0.002 0.000 0.274 200 G HA3 0.089 4.047 3.960 -0.002 0.000 0.274 200 G C 1.406 176.272 174.900 -0.056 0.000 1.021 200 G CA 0.958 46.025 45.100 -0.055 0.000 0.798 200 G HN 2.841 nan 8.290 nan 0.000 0.507 201 G N -2.325 106.434 108.800 -0.068 0.000 2.184 201 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.264 201 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.264 201 G C 0.361 175.222 174.900 -0.064 0.000 0.975 201 G CA 0.874 45.940 45.100 -0.056 0.000 0.642 201 G HN 1.804 nan 8.290 nan 0.000 0.536 202 S N 0.096 115.732 115.700 -0.106 0.000 2.437 202 S HA 0.554 5.022 4.470 -0.002 0.000 0.305 202 S C -0.034 174.441 174.600 -0.208 0.000 1.109 202 S CA -0.466 57.670 58.200 -0.106 0.000 1.099 202 S CB 1.875 65.044 63.200 -0.053 0.000 1.004 202 S HN 0.579 nan 8.310 nan 0.000 0.475 203 Q N 2.716 122.467 119.800 -0.083 0.000 2.286 203 Q HA 0.223 4.561 4.340 -0.002 0.000 0.257 203 Q C -1.074 174.972 176.000 0.077 0.000 0.941 203 Q CA -0.120 55.647 55.803 -0.060 0.000 0.912 203 Q CB 0.419 29.156 28.738 -0.001 0.000 1.192 203 Q HN 0.739 nan 8.270 nan 0.000 0.410 204 H N 3.432 122.505 119.070 0.004 0.000 2.489 204 H HA 0.378 4.932 4.556 -0.002 0.000 0.343 204 H C -0.796 174.528 175.328 -0.006 0.000 1.086 204 H CA -1.035 55.025 56.048 0.020 0.000 1.198 204 H CB 1.416 31.200 29.762 0.038 0.000 1.490 204 H HN 0.492 nan 8.280 nan 0.000 0.504 205 L N 4.907 126.215 121.223 0.141 0.000 2.276 205 L HA 0.317 4.656 4.340 -0.002 0.000 0.286 205 L C -0.585 176.239 176.870 -0.077 0.000 1.061 205 L CA -0.459 54.370 54.840 -0.019 0.000 0.807 205 L CB 0.783 42.900 42.059 0.097 0.000 1.177 205 L HN 0.365 nan 8.230 nan 0.000 0.429 206 L N 4.159 125.195 121.223 -0.312 0.000 2.329 206 L HA 0.577 4.916 4.340 -0.002 0.000 0.279 206 L C -1.039 175.591 176.870 -0.400 0.000 1.014 206 L CA -0.639 54.058 54.840 -0.238 0.000 0.814 206 L CB 1.290 43.072 42.059 -0.461 0.000 1.257 206 L HN 0.413 nan 8.230 nan 0.000 0.424 207 Y N 0.302 120.739 120.300 0.229 0.000 2.625 207 Y HA 0.681 5.230 4.550 -0.002 0.000 0.338 207 Y C -0.052 176.049 175.900 0.334 0.000 1.123 207 Y CA -0.779 57.487 58.100 0.276 0.000 1.046 207 Y CB 2.518 41.213 38.460 0.392 0.000 1.299 207 Y HN 0.619 nan 8.280 nan 0.000 0.464 208 S N -0.163 115.843 115.700 0.510 0.000 2.595 208 S HA 0.763 5.232 4.470 -0.002 0.000 0.270 208 S C -2.040 172.874 174.600 0.523 0.000 1.145 208 S CA -0.957 57.474 58.200 0.385 0.000 0.825 208 S CB 1.480 64.931 63.200 0.418 0.000 1.107 208 S HN 1.034 nan 8.310 nan 0.000 0.461 209 W N -0.050 121.415 121.300 0.274 0.000 3.066 209 W HA 0.890 5.548 4.660 -0.002 0.000 0.330 209 W C -0.545 176.168 176.519 0.323 0.000 1.253 209 W CA -0.483 57.032 57.345 0.284 0.000 1.187 209 W CB 0.681 30.368 29.460 0.379 0.000 1.434 209 W HN 1.228 nan 8.180 nan 0.000 0.572 210 G N -0.262 108.907 108.800 0.616 0.000 2.684 210 G HA2 0.603 4.562 3.960 -0.002 0.000 0.290 210 G HA3 0.603 4.562 3.960 -0.002 0.000 0.290 210 G C -1.293 173.915 174.900 0.514 0.000 1.425 210 G CA -0.370 45.023 45.100 0.488 0.000 0.822 210 G HN 1.089 nan 8.290 nan 0.000 0.482 211 G N -0.995 108.099 108.800 0.491 0.000 2.371 211 G HA2 0.539 4.498 3.960 -0.002 0.000 0.326 211 G HA3 0.539 4.498 3.960 -0.002 0.000 0.326 211 G C 0.318 175.370 174.900 0.254 0.000 1.127 211 G CA 0.135 45.505 45.100 0.450 0.000 0.885 211 G HN 1.192 nan 8.290 nan 0.000 0.477 212 T N -1.079 113.557 114.554 0.137 0.000 3.483 212 T HA 0.483 4.831 4.350 -0.002 0.000 0.258 212 T C 1.459 176.146 174.700 -0.022 0.000 1.013 212 T CA 0.467 62.590 62.100 0.039 0.000 1.078 212 T CB 0.928 69.779 68.868 -0.029 0.000 1.111 212 T HN 0.630 nan 8.240 nan 0.000 0.538 213 A N 1.696 124.559 122.820 0.072 0.000 1.933 213 A HA 0.207 4.526 4.320 -0.002 0.000 0.218 213 A C 1.120 178.723 177.584 0.031 0.000 1.175 213 A CA 0.638 52.714 52.037 0.064 0.000 0.628 213 A CB -0.377 18.724 19.000 0.167 0.000 0.814 213 A HN 0.629 nan 8.150 nan 0.000 0.444 214 I N 1.502 122.096 120.570 0.039 0.000 2.363 214 I HA 0.217 4.385 4.170 -0.002 0.000 0.292 214 I C -0.339 175.778 176.117 -0.001 0.000 1.075 214 I CA 0.037 61.348 61.300 0.019 0.000 1.333 214 I CB 0.015 38.024 38.000 0.015 0.000 1.415 214 I HN 0.300 nan 8.210 nan 0.000 0.502 215 Q N 8.164 127.960 119.800 -0.007 0.000 2.309 215 Q HA 0.503 4.841 4.340 -0.002 0.000 0.264 215 Q C -2.338 173.658 176.000 -0.007 0.000 1.008 215 Q CA -1.773 54.022 55.803 -0.013 0.000 0.853 215 Q CB 2.542 31.268 28.738 -0.021 0.000 1.314 215 Q HN 0.363 nan 8.270 nan 0.000 0.448 216 P HA 0.088 nan 4.420 nan 0.000 0.274 216 P C -0.624 176.675 177.300 -0.001 0.000 1.231 216 P CA -0.143 62.955 63.100 -0.004 0.000 0.790 216 P CB 0.741 32.439 31.700 -0.003 0.000 0.951 217 T N -1.955 112.599 114.554 -0.000 0.000 2.840 217 T HA 0.435 4.783 4.350 -0.002 0.000 0.287 217 T C 0.394 175.096 174.700 0.003 0.000 0.991 217 T CA -0.479 61.623 62.100 0.002 0.000 0.964 217 T CB 0.239 69.109 68.868 0.004 0.000 0.954 217 T HN 0.566 nan 8.240 nan 0.000 0.438 225 G N 1.341 110.139 108.800 -0.003 0.000 2.583 225 G HA2 0.885 4.844 3.960 -0.002 0.000 0.280 225 G HA3 0.885 4.844 3.960 -0.002 0.000 0.280 225 G C -0.722 174.174 174.900 -0.008 0.000 1.376 225 G CA -0.388 44.709 45.100 -0.006 0.000 1.043 225 G HN 1.068 nan 8.290 nan 0.000 0.538 226 A N -1.404 121.410 122.820 -0.009 0.000 2.486 226 A HA 0.742 5.060 4.320 -0.002 0.000 0.300 226 A C -0.515 177.068 177.584 -0.002 0.000 1.048 226 A CA -0.340 51.692 52.037 -0.009 0.000 0.696 226 A CB 1.936 20.924 19.000 -0.018 0.000 1.278 226 A HN 0.998 nan 8.150 nan 0.000 0.405 227 T N 0.178 114.734 114.554 0.004 0.000 2.876 227 T HA 0.501 4.849 4.350 -0.002 0.000 0.289 227 T C -1.583 173.130 174.700 0.021 0.000 1.014 227 T CA -0.388 61.720 62.100 0.013 0.000 0.986 227 T CB 1.301 70.179 68.868 0.017 0.000 1.021 227 T HN 0.625 nan 8.240 nan 0.000 0.458 228 D N 2.416 122.834 120.400 0.031 0.000 2.380 228 D HA 0.213 4.852 4.640 -0.002 0.000 0.230 228 D C 1.449 177.792 176.300 0.072 0.000 1.154 228 D CA -0.253 53.777 54.000 0.049 0.000 0.859 228 D CB 1.290 42.119 40.800 0.048 0.000 1.045 228 D HN 0.655 nan 8.370 nan 0.000 0.495 229 T N -0.350 114.256 114.554 0.087 0.000 3.148 229 T HA -0.067 4.282 4.350 -0.002 0.000 0.253 229 T C 1.615 176.462 174.700 0.245 0.000 1.134 229 T CA 0.627 62.818 62.100 0.151 0.000 1.051 229 T CB -0.135 68.811 68.868 0.131 0.000 0.959 229 T HN 0.230 nan 8.240 nan 0.000 0.525 230 S N 1.444 117.265 115.700 0.200 0.000 2.446 230 S HA 0.042 4.511 4.470 -0.002 0.000 0.225 230 S C 1.144 175.831 174.600 0.145 0.000 1.016 230 S CA 0.263 58.598 58.200 0.225 0.000 0.943 230 S CB -0.765 62.575 63.200 0.233 0.000 0.786 230 S HN 0.767 nan 8.310 nan 0.000 0.508 231 T N -0.669 113.950 114.554 0.107 0.000 2.925 231 T HA 0.738 5.087 4.350 -0.002 0.000 0.285 231 T C 0.571 175.305 174.700 0.058 0.000 1.021 231 T CA -0.368 61.775 62.100 0.070 0.000 1.042 231 T CB 1.363 70.262 68.868 0.052 0.000 1.037 231 T HN 0.281 nan 8.240 nan 0.000 0.481 232 G N 0.611 109.435 108.800 0.041 0.000 2.588 232 G HA2 0.368 4.327 3.960 -0.002 0.000 0.278 232 G HA3 0.368 4.327 3.960 -0.002 0.000 0.278 232 G C 1.323 176.239 174.900 0.027 0.000 1.307 232 G CA -0.037 45.082 45.100 0.031 0.000 1.016 232 G HN 1.074 nan 8.290 nan 0.000 0.503 233 T N -1.902 112.665 114.554 0.021 0.000 2.653 233 T HA -0.175 4.173 4.350 -0.002 0.000 0.268 233 T C 0.799 175.508 174.700 0.015 0.000 1.035 233 T CA 1.170 63.280 62.100 0.017 0.000 1.154 233 T CB -0.209 68.667 68.868 0.013 0.000 0.862 233 T HN 0.203 nan 8.240 nan 0.000 0.441 234 L N 0.950 122.180 121.223 0.012 0.000 2.386 234 L HA 0.676 5.015 4.340 -0.002 0.000 0.271 234 L C -1.481 175.395 176.870 0.010 0.000 0.993 234 L CA -0.616 54.230 54.840 0.009 0.000 0.819 234 L CB 2.256 44.319 42.059 0.006 0.000 1.294 234 L HN 0.239 nan 8.230 nan 0.000 0.414 235 D N 2.293 122.698 120.400 0.008 0.000 2.947 235 D HA 0.113 4.751 4.640 -0.002 0.000 0.224 235 D C 0.320 176.621 176.300 0.001 0.000 1.230 235 D CA -0.356 53.649 54.000 0.008 0.000 0.871 235 D CB 2.930 43.740 40.800 0.017 0.000 1.671 235 D HN 0.338 nan 8.370 nan 0.000 0.507 236 V N 3.885 123.797 119.914 -0.002 0.000 2.594 236 V HA -0.189 3.929 4.120 -0.002 0.000 0.253 236 V C 2.144 178.228 176.094 -0.016 0.000 1.069 236 V CA 2.760 65.054 62.300 -0.010 0.000 1.082 236 V CB -0.374 31.443 31.823 -0.011 0.000 0.680 236 V HN 0.687 nan 8.190 nan 0.000 0.469 237 A N -0.146 122.667 122.820 -0.012 0.000 2.024 237 A HA -0.271 4.048 4.320 -0.002 0.000 0.220 237 A C 1.895 179.465 177.584 -0.024 0.000 1.164 237 A CA 2.204 54.229 52.037 -0.019 0.000 0.643 237 A CB -0.949 18.048 19.000 -0.006 0.000 0.806 237 A HN 0.768 nan 8.150 nan 0.000 0.451 238 N N -0.803 117.888 118.700 -0.014 0.000 2.396 238 N HA -0.039 4.700 4.740 -0.002 0.000 0.180 238 N C 1.277 176.772 175.510 -0.025 0.000 1.028 238 N CA 1.007 54.048 53.050 -0.015 0.000 0.893 238 N CB 0.064 38.548 38.487 -0.006 0.000 0.967 238 N HN 0.335 nan 8.380 nan 0.000 0.440 239 V N -0.094 119.803 119.914 -0.028 0.000 2.581 239 V HA -0.080 4.038 4.120 -0.002 0.000 0.240 239 V C 2.469 178.536 176.094 -0.045 0.000 1.054 239 V CA 1.681 63.961 62.300 -0.032 0.000 1.076 239 V CB -0.236 31.571 31.823 -0.026 0.000 0.748 239 V HN 0.440 nan 8.190 nan 0.000 0.474 240 T N -2.209 112.316 114.554 -0.049 0.000 2.942 240 T HA -0.069 4.279 4.350 -0.002 0.000 0.265 240 T C 0.814 175.463 174.700 -0.086 0.000 1.062 240 T CA 0.986 63.048 62.100 -0.063 0.000 1.139 240 T CB -0.067 68.766 68.868 -0.059 0.000 0.883 240 T HN 0.337 nan 8.240 nan 0.000 0.468 241 D N 2.816 123.164 120.400 -0.086 0.000 2.454 241 D HA 0.285 4.923 4.640 -0.002 0.000 0.225 241 D C -1.604 174.631 176.300 -0.109 0.000 1.081 241 D CA -2.670 51.262 54.000 -0.114 0.000 0.864 241 D CB 1.947 42.681 40.800 -0.109 0.000 1.040 241 D HN 0.051 nan 8.370 nan 0.000 0.517 242 P HA -0.162 nan 4.420 nan 0.000 0.221 242 P C 1.133 178.362 177.300 -0.117 0.000 1.145 242 P CA 0.738 63.767 63.100 -0.119 0.000 0.795 242 P CB 0.205 31.820 31.700 -0.142 0.000 0.775 243 S N -1.470 114.132 115.700 -0.164 0.000 2.481 243 S HA -0.075 4.393 4.470 -0.002 0.000 0.231 243 S C 1.788 176.372 174.600 -0.027 0.000 0.996 243 S CA 1.289 59.411 58.200 -0.130 0.000 0.942 243 S CB -1.663 61.387 63.200 -0.251 0.000 0.768 243 S HN 0.126 nan 8.310 nan 0.000 0.520 244 T N 3.408 117.941 114.554 -0.036 0.000 2.622 244 T HA 0.041 4.389 4.350 -0.002 0.000 0.266 244 T C 1.705 176.411 174.700 0.010 0.000 1.047 244 T CA 1.596 63.695 62.100 -0.001 0.000 1.159 244 T CB -0.555 68.308 68.868 -0.008 0.000 0.863 244 T HN 0.330 nan 8.240 nan 0.000 0.422 245 L N 0.584 121.806 121.223 -0.002 0.000 2.156 245 L HA 0.048 4.387 4.340 -0.002 0.000 0.208 245 L C 3.048 179.921 176.870 0.005 0.000 1.095 245 L CA 0.787 55.627 54.840 0.001 0.000 0.770 245 L CB -0.664 41.392 42.059 -0.005 0.000 0.914 245 L HN 0.262 nan 8.230 nan 0.000 0.439 246 A N 0.380 123.211 122.820 0.018 0.000 1.877 246 A HA -0.155 4.163 4.320 -0.002 0.000 0.216 246 A C 2.195 179.798 177.584 0.032 0.000 1.186 246 A CA 1.375 53.441 52.037 0.048 0.000 0.620 246 A CB -0.640 18.420 19.000 0.099 0.000 0.822 246 A HN 0.360 nan 8.150 nan 0.000 0.443 247 L N -0.821 120.439 121.223 0.061 0.000 2.291 247 L HA -0.096 4.243 4.340 -0.002 0.000 0.214 247 L C 2.425 179.274 176.870 -0.035 0.000 1.120 247 L CA 0.582 55.438 54.840 0.028 0.000 0.799 247 L CB -0.368 41.760 42.059 0.115 0.000 0.925 247 L HN 0.483 nan 8.230 nan 0.000 0.446 248 L N 0.127 121.340 121.223 -0.017 0.000 2.072 248 L HA -0.050 4.288 4.340 -0.002 0.000 0.205 248 L C 2.590 179.421 176.870 -0.065 0.000 1.079 248 L CA 1.953 56.777 54.840 -0.026 0.000 0.752 248 L CB -0.698 41.357 42.059 -0.006 0.000 0.906 248 L HN 0.096 nan 8.230 nan 0.000 0.436 249 A N -0.767 122.009 122.820 -0.074 0.000 1.898 249 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 249 A C 2.359 179.823 177.584 -0.200 0.000 1.181 249 A CA 2.374 54.352 52.037 -0.099 0.000 0.620 249 A CB -1.403 17.562 19.000 -0.059 0.000 0.819 249 A HN 0.630 nan 8.150 nan 0.000 0.442 250 T N -2.831 111.521 114.554 -0.337 0.000 2.821 250 T HA 0.047 4.395 4.350 -0.002 0.000 0.267 250 T C 1.873 176.323 174.700 -0.417 0.000 1.046 250 T CA 1.524 63.197 62.100 -0.712 0.000 1.139 250 T CB -0.809 67.297 68.868 -1.269 0.000 0.871 250 T HN 0.400 nan 8.240 nan 0.000 0.454 251 G N 0.981 109.635 108.800 -0.243 0.000 2.443 251 G HA2 0.145 4.103 3.960 -0.002 0.000 0.219 251 G HA3 0.145 4.103 3.960 -0.002 0.000 0.219 251 G C 1.832 176.674 174.900 -0.097 0.000 1.131 251 G CA 0.643 45.665 45.100 -0.131 0.000 0.775 251 G HN 0.731 nan 8.290 nan 0.000 0.547 252 A N 0.136 122.892 122.820 -0.106 0.000 1.929 252 A HA 0.163 4.482 4.320 -0.002 0.000 0.216 252 A C 2.549 180.074 177.584 -0.099 0.000 1.176 252 A CA 1.499 53.488 52.037 -0.081 0.000 0.628 252 A CB -0.444 18.513 19.000 -0.072 0.000 0.816 252 A HN 0.212 nan 8.150 nan 0.000 0.444 253 V N 0.029 119.850 119.914 -0.155 0.000 2.358 253 V HA -0.309 3.809 4.120 -0.002 0.000 0.246 253 V C 2.634 178.661 176.094 -0.112 0.000 1.047 253 V CA 2.206 64.378 62.300 -0.213 0.000 1.035 253 V CB -0.669 30.902 31.823 -0.420 0.000 0.658 253 V HN 0.574 nan 8.190 nan 0.000 0.452 254 M N -0.897 118.666 119.600 -0.061 0.000 2.108 254 M HA -0.192 4.286 4.480 -0.002 0.000 0.261 254 M C 2.176 178.468 176.300 -0.013 0.000 1.066 254 M CA 2.062 57.354 55.300 -0.012 0.000 1.107 254 M CB -0.503 32.091 32.600 -0.009 0.000 1.356 254 M HN 0.259 nan 8.290 nan 0.000 0.406 255 I N 0.440 120.995 120.570 -0.025 0.000 2.361 255 I HA -0.294 3.874 4.170 -0.002 0.000 0.251 255 I C 1.711 177.822 176.117 -0.010 0.000 1.133 255 I CA 0.958 62.249 61.300 -0.014 0.000 1.413 255 I CB -0.474 37.515 38.000 -0.018 0.000 1.073 255 I HN 0.332 nan 8.210 nan 0.000 0.424 256 N N 0.941 119.629 118.700 -0.019 0.000 2.512 256 N HA -0.060 4.679 4.740 -0.002 0.000 0.183 256 N C 1.078 176.593 175.510 0.009 0.000 1.073 256 N CA 0.782 53.827 53.050 -0.008 0.000 0.911 256 N CB -0.068 38.409 38.487 -0.018 0.000 0.964 256 N HN 0.352 nan 8.380 nan 0.000 0.447 257 R N 0.201 120.707 120.500 0.010 0.000 2.515 257 R HA 0.355 4.694 4.340 -0.002 0.000 0.294 257 R C 0.322 176.635 176.300 0.022 0.000 1.021 257 R CA 0.168 56.284 56.100 0.027 0.000 1.081 257 R CB 0.394 30.718 30.300 0.040 0.000 1.263 257 R HN -0.006 nan 8.270 nan 0.000 0.557 258 A N 0.988 123.818 122.820 0.016 0.000 2.872 258 A HA -0.250 4.069 4.320 -0.002 0.000 0.273 258 A C 1.633 179.228 177.584 0.018 0.000 1.442 258 A CA 1.048 53.094 52.037 0.016 0.000 0.801 258 A CB -2.257 16.753 19.000 0.017 0.000 1.031 258 A HN 0.570 nan 8.150 nan 0.000 0.582 259 S N -1.058 114.652 115.700 0.017 0.000 2.406 259 S HA 0.389 4.858 4.470 -0.002 0.000 0.228 259 S C 2.221 176.834 174.600 0.021 0.000 1.020 259 S CA 1.446 59.659 58.200 0.021 0.000 0.965 259 S CB -0.432 62.779 63.200 0.018 0.000 0.798 259 S HN 2.740 nan 8.310 nan 0.000 0.488 260 G N 1.636 110.445 108.800 0.014 0.000 2.681 260 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.220 260 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.220 260 G C -0.531 174.376 174.900 0.011 0.000 1.353 260 G CA -0.401 44.706 45.100 0.013 0.000 0.872 260 G HN 1.020 nan 8.290 nan 0.000 0.557 261 Q N 0.043 119.848 119.800 0.009 0.000 2.333 261 Q HA 0.365 4.704 4.340 -0.002 0.000 0.299 261 Q C 0.475 176.490 176.000 0.025 0.000 1.067 261 Q CA 0.923 56.731 55.803 0.007 0.000 0.943 261 Q CB 0.204 28.938 28.738 -0.006 0.000 1.233 261 Q HN 1.256 nan 8.270 nan 0.000 0.401 262 N N -0.171 118.548 118.700 0.031 0.000 3.277 262 N HA 0.208 4.946 4.740 -0.002 0.000 0.278 262 N C -1.283 174.278 175.510 0.085 0.000 1.544 262 N CA -0.388 52.695 53.050 0.055 0.000 0.869 262 N CB 0.598 39.103 38.487 0.030 0.000 1.584 262 N HN 0.599 nan 8.380 nan 0.000 0.564 263 D N -2.668 117.804 120.400 0.121 0.000 2.402 263 D HA 0.293 4.932 4.640 -0.002 0.000 0.216 263 D C 1.074 177.454 176.300 0.133 0.000 1.128 263 D CA 0.315 54.425 54.000 0.184 0.000 0.833 263 D CB -0.070 40.917 40.800 0.312 0.000 0.971 263 D HN 1.038 nan 8.370 nan 0.000 0.503 264 G N 0.116 108.936 108.800 0.033 0.000 2.284 264 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 264 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 264 G C 0.757 175.557 174.900 -0.167 0.000 1.009 264 G CA 0.234 45.301 45.100 -0.056 0.000 0.625 264 G HN 0.355 nan 8.290 nan 0.000 0.501 265 L N -0.208 120.924 121.223 -0.153 0.000 3.017 265 L HA 0.439 4.778 4.340 -0.002 0.000 0.265 265 L C 0.049 176.828 176.870 -0.152 0.000 1.128 265 L CA 0.218 54.917 54.840 -0.235 0.000 0.984 265 L CB 1.528 43.296 42.059 -0.485 0.000 1.464 265 L HN 0.090 nan 8.230 nan 0.000 0.556 266 V N 0.385 120.252 119.914 -0.077 0.000 2.531 266 V HA 0.349 4.468 4.120 -0.002 0.000 0.301 266 V C 0.120 176.248 176.094 0.057 0.000 1.034 266 V CA -0.788 61.512 62.300 0.001 0.000 0.865 266 V CB 1.780 33.632 31.823 0.049 0.000 0.995 266 V HN 0.267 nan 8.190 nan 0.000 0.424 267 S N 4.812 120.543 115.700 0.052 0.000 2.614 267 S HA 0.326 4.795 4.470 -0.002 0.000 0.265 267 S C 1.165 175.818 174.600 0.088 0.000 1.303 267 S CA -0.122 58.115 58.200 0.062 0.000 1.000 267 S CB 1.212 64.441 63.200 0.049 0.000 0.935 267 S HN 0.790 nan 8.310 nan 0.000 0.551 268 R N 0.174 120.723 120.500 0.082 0.000 2.083 268 R HA -0.115 4.223 4.340 -0.002 0.000 0.237 268 R C 2.068 178.429 176.300 0.101 0.000 1.137 268 R CA 2.130 58.286 56.100 0.093 0.000 0.951 268 R CB -1.153 29.185 30.300 0.063 0.000 0.851 268 R HN 0.824 nan 8.270 nan 0.000 0.434 269 c N -0.202 118.447 118.600 0.082 0.000 2.413 269 c HA -0.053 4.516 4.570 -0.002 0.000 0.276 269 c C 3.012 177.169 174.090 0.111 0.000 1.248 269 c CA 1.243 57.623 56.329 0.085 0.000 1.742 269 c CB -0.907 41.642 42.510 0.065 0.000 2.017 269 c HN 0.637 nan 8.230 nan 0.000 0.481 270 S N 1.011 116.778 115.700 0.111 0.000 2.423 270 S HA -0.125 4.343 4.470 -0.002 0.000 0.231 270 S C 2.046 176.766 174.600 0.199 0.000 1.014 270 S CA 1.665 59.944 58.200 0.133 0.000 0.965 270 S CB -0.338 62.915 63.200 0.089 0.000 0.785 270 S HN 0.795 nan 8.310 nan 0.000 0.495 271 S N 0.847 116.664 115.700 0.195 0.000 2.522 271 S HA 0.173 4.641 4.470 -0.002 0.000 0.227 271 S C 0.579 175.384 174.600 0.341 0.000 0.986 271 S CA -0.134 58.221 58.200 0.259 0.000 0.929 271 S CB -0.707 62.623 63.200 0.217 0.000 0.769 271 S HN 0.482 nan 8.310 nan 0.000 0.529 272 L N 2.215 123.594 121.223 0.261 0.000 2.477 272 L HA 0.415 4.754 4.340 -0.002 0.000 0.272 272 L C -0.443 176.560 176.870 0.222 0.000 1.157 272 L CA -0.115 54.856 54.840 0.218 0.000 0.889 272 L CB -0.155 41.987 42.059 0.138 0.000 1.158 272 L HN 0.345 nan 8.230 nan 0.000 0.473 273 F N 2.868 122.819 119.950 0.002 0.000 2.622 273 F HA 0.598 5.123 4.527 -0.003 0.000 0.318 273 F C 0.565 176.355 175.800 -0.017 0.000 1.135 273 F CA 0.298 58.218 58.000 -0.132 0.000 1.015 273 F CB 1.251 40.032 39.000 -0.365 0.000 1.275 273 F HN 0.660 nan 8.300 nan 0.000 0.457 274 G N 4.591 112.941 108.800 -0.749 0.000 2.582 274 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.288 274 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.288 274 G C -0.344 174.431 174.900 -0.209 0.000 1.247 274 G CA 0.327 45.086 45.100 -0.569 0.000 0.972 274 G HN 0.979 nan 8.290 nan 0.000 0.557 275 Q N 0.046 119.754 119.800 -0.152 0.000 2.323 275 Q HA 0.451 4.790 4.340 -0.002 0.000 0.257 275 Q C 0.029 176.146 176.000 0.194 0.000 1.022 275 Q CA -0.549 55.262 55.803 0.013 0.000 0.919 275 Q CB 0.655 29.395 28.738 0.004 0.000 1.220 275 Q HN 0.509 nan 8.270 nan 0.000 0.427 276 V N 7.092 127.102 119.914 0.160 0.000 2.405 276 V HA -0.031 4.088 4.120 -0.002 0.000 0.264 276 V C 1.491 177.715 176.094 0.217 0.000 1.048 276 V CA -0.230 62.197 62.300 0.212 0.000 0.966 276 V CB 0.363 32.275 31.823 0.148 0.000 1.015 276 V HN 0.863 nan 8.190 nan 0.000 0.477 277 I N 3.011 123.765 120.570 0.307 0.000 2.179 277 I HA -0.046 4.123 4.170 -0.002 0.000 0.242 277 I C 1.106 177.253 176.117 0.049 0.000 1.088 277 I CA 1.483 62.908 61.300 0.208 0.000 1.357 277 I CB -0.361 37.771 38.000 0.219 0.000 1.051 277 I HN 0.752 nan 8.210 nan 0.000 0.409 278 S N -1.064 114.660 115.700 0.041 0.000 2.614 278 S HA 0.321 4.789 4.470 -0.002 0.000 0.280 278 S C -0.018 174.499 174.600 -0.137 0.000 1.111 278 S CA 0.023 58.097 58.200 -0.209 0.000 0.847 278 S CB 1.137 63.917 63.200 -0.700 0.000 1.079 278 S HN 0.282 nan 8.310 nan 0.000 0.452 279 T N -0.144 114.310 114.554 -0.167 0.000 3.337 279 T HA 0.339 4.688 4.350 -0.002 0.000 0.299 279 T C 0.628 175.240 174.700 -0.147 0.000 0.998 279 T CA 0.082 62.150 62.100 -0.053 0.000 0.948 279 T CB 0.100 68.991 68.868 0.038 0.000 1.170 279 T HN 0.314 nan 8.240 nan 0.000 0.508 280 S N 0.471 115.970 115.700 -0.334 0.000 2.535 280 S HA 0.269 4.738 4.470 -0.002 0.000 0.214 280 S C -0.162 174.289 174.600 -0.248 0.000 0.980 280 S CA -0.519 57.520 58.200 -0.269 0.000 0.907 280 S CB -0.306 62.757 63.200 -0.228 0.000 0.790 280 S HN 0.587 nan 8.310 nan 0.000 0.510 281 Y N 2.581 122.728 120.300 -0.254 0.000 2.721 281 Y HA 0.042 4.590 4.550 -0.002 0.000 0.329 281 Y C 0.770 176.490 175.900 -0.301 0.000 1.211 281 Y CA -0.529 57.253 58.100 -0.530 0.000 1.512 281 Y CB -0.378 37.311 38.460 -1.286 0.000 1.249 281 Y HN 0.188 nan 8.280 nan 0.000 0.549 282 H N 2.732 121.712 119.070 -0.151 0.000 3.220 282 H HA 0.089 4.644 4.556 -0.002 0.000 0.225 282 H C -0.972 174.513 175.328 0.262 0.000 1.869 282 H CA -0.416 55.661 56.048 0.049 0.000 1.428 282 H CB -0.631 29.167 29.762 0.060 0.000 1.792 282 H HN 0.412 nan 8.280 nan 0.000 0.595 283 W N 1.068 122.497 121.300 0.216 0.000 2.844 283 W HA 0.218 4.876 4.660 -0.003 0.000 0.340 283 W C 0.160 176.770 176.519 0.152 0.000 1.093 283 W CA -1.299 56.150 57.345 0.173 0.000 1.212 283 W CB 0.748 30.321 29.460 0.188 0.000 1.422 283 W HN 0.336 nan 8.180 nan 0.000 0.515 284 N N -0.528 118.379 118.700 0.345 0.000 2.448 284 N HA 0.106 4.845 4.740 -0.002 0.000 0.274 284 N C 0.839 176.522 175.510 0.288 0.000 1.239 284 N CA -0.132 53.075 53.050 0.262 0.000 0.982 284 N CB 0.195 38.789 38.487 0.178 0.000 1.199 284 N HN 0.434 nan 8.380 nan 0.000 0.576 285 H N -0.757 118.429 119.070 0.194 0.000 2.390 285 H HA 0.043 4.598 4.556 -0.002 0.000 0.298 285 H C 1.315 176.765 175.328 0.203 0.000 1.106 285 H CA 1.913 58.106 56.048 0.242 0.000 1.297 285 H CB -0.029 29.882 29.762 0.248 0.000 1.375 285 H HN 0.501 nan 8.280 nan 0.000 0.509 286 L N -0.576 120.717 121.223 0.115 0.000 2.270 286 L HA -0.056 4.282 4.340 -0.002 0.000 0.210 286 L C 1.707 178.422 176.870 -0.257 0.000 1.104 286 L CA 0.556 55.336 54.840 -0.099 0.000 0.804 286 L CB -0.110 41.895 42.059 -0.091 0.000 0.937 286 L HN 0.239 nan 8.230 nan 0.000 0.450 287 D N 0.657 120.921 120.400 -0.227 0.000 2.178 287 D HA -0.183 4.456 4.640 -0.002 0.000 0.201 287 D C 1.874 177.678 176.300 -0.828 0.000 0.980 287 D CA 1.032 54.760 54.000 -0.453 0.000 0.842 287 D CB 0.043 40.605 40.800 -0.398 0.000 0.948 287 D HN 0.391 nan 8.370 nan 0.000 0.472 288 E N 0.238 120.055 120.200 -0.638 0.000 2.209 288 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 288 E C 1.674 177.908 176.600 -0.610 0.000 0.993 288 E CA 0.689 56.715 56.400 -0.624 0.000 0.819 288 E CB -0.062 29.570 29.700 -0.114 0.000 0.745 288 E HN 0.510 nan 8.360 nan 0.000 0.477 289 I N -2.822 117.335 120.570 -0.688 0.000 3.856 289 I HA 0.328 4.496 4.170 -0.002 0.000 0.330 289 I C 0.051 175.935 176.117 -0.389 0.000 1.546 289 I CA -0.524 60.392 61.300 -0.639 0.000 1.132 289 I CB 0.273 37.609 38.000 -1.106 0.000 1.157 289 I HN -0.137 nan 8.210 nan 0.000 0.440 290 N N 2.215 120.700 118.700 -0.358 0.000 2.754 290 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 290 N C -0.599 174.812 175.510 -0.164 0.000 1.093 290 N CA 0.887 53.819 53.050 -0.197 0.000 0.699 290 N CB -0.509 37.965 38.487 -0.021 0.000 1.016 290 N HN 0.624 nan 8.380 nan 0.000 0.552 291 Q N -0.026 119.622 119.800 -0.254 0.000 2.348 291 Q HA 0.478 4.817 4.340 -0.002 0.000 0.271 291 Q C 0.101 175.975 176.000 -0.211 0.000 1.067 291 Q CA -0.723 54.942 55.803 -0.231 0.000 0.839 291 Q CB 1.390 30.025 28.738 -0.172 0.000 1.354 291 Q HN 0.311 nan 8.270 nan 0.000 0.447 292 L N 2.289 123.384 121.223 -0.214 0.000 2.290 292 L HA 0.273 4.612 4.340 -0.002 0.000 0.284 292 L C 0.769 177.436 176.870 -0.338 0.000 1.078 292 L CA -0.331 54.359 54.840 -0.251 0.000 0.815 292 L CB 0.252 42.164 42.059 -0.246 0.000 1.162 292 L HN 0.628 nan 8.230 nan 0.000 0.435 293 L N 4.575 125.449 121.223 -0.581 0.000 3.737 293 L HA -0.301 4.038 4.340 -0.002 0.000 0.418 293 L C 1.168 177.693 176.870 -0.575 0.000 1.216 293 L CA 0.658 54.917 54.840 -0.970 0.000 0.915 293 L CB -1.729 39.991 42.059 -0.564 0.000 1.834 293 L HN 1.169 nan 8.230 nan 0.000 0.943 294 G N -1.745 106.862 108.800 -0.321 0.000 2.162 294 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.260 294 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.260 294 G C 0.165 175.024 174.900 -0.069 0.000 0.976 294 G CA 0.109 45.188 45.100 -0.036 0.000 0.655 294 G HN 0.329 nan 8.290 nan 0.000 0.533 295 V N 1.960 121.801 119.914 -0.122 0.000 2.461 295 V HA 0.697 4.815 4.120 -0.002 0.000 0.275 295 V C 0.732 176.779 176.094 -0.078 0.000 1.047 295 V CA 0.391 62.639 62.300 -0.087 0.000 0.955 295 V CB 0.986 32.749 31.823 -0.099 0.000 0.988 295 V HN 0.777 nan 8.190 nan 0.000 0.471 296 R N 3.296 123.774 120.500 -0.038 0.000 2.764 296 R HA 0.761 5.100 4.340 -0.002 0.000 0.270 296 R C 0.085 176.403 176.300 0.030 0.000 1.014 296 R CA -0.765 55.330 56.100 -0.009 0.000 0.904 296 R CB 1.365 31.661 30.300 -0.006 0.000 1.236 296 R HN 0.681 nan 8.270 nan 0.000 0.466 297 G N -0.252 108.587 108.800 0.065 0.000 2.664 297 G HA2 0.290 4.249 3.960 -0.002 0.000 0.242 297 G HA3 0.290 4.249 3.960 -0.002 0.000 0.242 297 G C 0.902 175.846 174.900 0.073 0.000 1.225 297 G CA -0.205 44.938 45.100 0.071 0.000 0.849 297 G HN 0.776 nan 8.290 nan 0.000 0.581 298 A N 0.675 123.526 122.820 0.053 0.000 2.024 298 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 298 A C 2.011 179.617 177.584 0.037 0.000 1.164 298 A CA 1.533 53.594 52.037 0.039 0.000 0.643 298 A CB -0.180 18.835 19.000 0.026 0.000 0.806 298 A HN 0.568 nan 8.150 nan 0.000 0.451 299 N N -0.077 118.652 118.700 0.047 0.000 2.336 299 N HA 0.211 4.950 4.740 -0.002 0.000 0.189 299 N C 0.362 175.894 175.510 0.037 0.000 1.113 299 N CA 0.713 53.760 53.050 -0.005 0.000 0.858 299 N CB -0.020 38.446 38.487 -0.035 0.000 0.970 299 N HN 0.428 nan 8.380 nan 0.000 0.471 300 A N 1.048 123.965 122.820 0.163 0.000 2.409 300 A HA 0.270 4.589 4.320 -0.002 0.000 0.262 300 A C 0.266 178.041 177.584 0.320 0.000 1.113 300 A CA -0.318 51.918 52.037 0.333 0.000 0.790 300 A CB 0.455 19.709 19.000 0.424 0.000 1.046 300 A HN 0.079 nan 8.150 nan 0.000 0.496 301 E N 0.954 121.379 120.200 0.375 0.000 2.408 301 E HA 0.158 4.507 4.350 -0.002 0.000 0.259 301 E C -0.198 176.691 176.600 0.483 0.000 1.110 301 E CA -0.084 56.491 56.400 0.292 0.000 0.929 301 E CB 0.530 30.270 29.700 0.067 0.000 0.971 301 E HN 0.587 nan 8.360 nan 0.000 0.438 302 D N 2.279 122.836 120.400 0.262 0.000 2.338 302 D HA 0.026 4.665 4.640 -0.002 0.000 0.255 302 D C -1.631 174.794 176.300 0.208 0.000 1.237 302 D CA -1.982 52.127 54.000 0.182 0.000 0.883 302 D CB 0.931 41.789 40.800 0.096 0.000 1.087 302 D HN 0.140 nan 8.370 nan 0.000 0.485 303 P HA -0.127 nan 4.420 nan 0.000 0.221 303 P C 1.502 178.827 177.300 0.041 0.000 1.150 303 P CA 0.406 63.452 63.100 -0.089 0.000 0.800 303 P CB 0.506 31.863 31.700 -0.573 0.000 0.787 304 V N 0.906 120.845 119.914 0.041 0.000 2.427 304 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 304 V C 2.887 179.032 176.094 0.085 0.000 1.051 304 V CA 2.054 64.398 62.300 0.074 0.000 1.048 304 V CB -1.708 30.147 31.823 0.055 0.000 0.666 304 V HN 0.100 nan 8.190 nan 0.000 0.456 305 A N -0.196 122.665 122.820 0.069 0.000 1.930 305 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 305 A C 2.388 180.000 177.584 0.046 0.000 1.175 305 A CA 1.770 53.836 52.037 0.049 0.000 0.627 305 A CB -0.559 18.463 19.000 0.036 0.000 0.815 305 A HN 0.323 nan 8.150 nan 0.000 0.443 306 V N 0.182 120.120 119.914 0.040 0.000 2.307 306 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 306 V C 2.405 178.491 176.094 -0.014 0.000 1.045 306 V CA 2.057 64.314 62.300 -0.071 0.000 1.024 306 V CB -0.598 31.119 31.823 -0.178 0.000 0.651 306 V HN 0.578 nan 8.190 nan 0.000 0.449 307 I N -0.432 120.235 120.570 0.162 0.000 2.252 307 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 307 I C 2.724 178.969 176.117 0.213 0.000 1.102 307 I CA 1.542 63.022 61.300 0.300 0.000 1.385 307 I CB -0.442 37.762 38.000 0.340 0.000 1.064 307 I HN 0.210 nan 8.210 nan 0.000 0.414 308 R N 0.658 121.248 120.500 0.149 0.000 2.091 308 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 308 R C 2.212 178.605 176.300 0.154 0.000 1.136 308 R CA 2.141 58.320 56.100 0.132 0.000 0.959 308 R CB -0.310 30.036 30.300 0.076 0.000 0.856 308 R HN 0.259 nan 8.270 nan 0.000 0.437 309 T N -0.431 114.205 114.554 0.136 0.000 2.746 309 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 309 T C 1.476 176.198 174.700 0.036 0.000 1.039 309 T CA 1.724 63.891 62.100 0.112 0.000 1.142 309 T CB -0.414 68.492 68.868 0.063 0.000 0.866 309 T HN 0.475 nan 8.240 nan 0.000 0.444 310 H N 0.729 119.773 119.070 -0.044 0.000 2.389 310 H HA 0.046 4.600 4.556 -0.003 0.000 0.299 310 H C 1.960 177.261 175.328 -0.045 0.000 1.081 310 H CA 0.977 56.998 56.048 -0.046 0.000 1.345 310 H CB -0.459 29.365 29.762 0.103 0.000 1.393 310 H HN 0.126 nan 8.280 nan 0.000 0.520 311 V N 1.100 120.980 119.914 -0.057 0.000 2.626 311 V HA -0.224 3.894 4.120 -0.002 0.000 0.252 311 V C 2.448 178.408 176.094 -0.223 0.000 1.067 311 V CA 1.836 64.059 62.300 -0.128 0.000 1.081 311 V CB -0.585 31.230 31.823 -0.013 0.000 0.686 311 V HN 0.646 nan 8.190 nan 0.000 0.468 312 N N 0.892 119.415 118.700 -0.294 0.000 2.216 312 N HA -0.207 4.531 4.740 -0.002 0.000 0.183 312 N C 2.147 177.470 175.510 -0.311 0.000 1.017 312 N CA 1.424 54.189 53.050 -0.475 0.000 0.861 312 N CB -0.040 37.931 38.487 -0.861 0.000 0.986 312 N HN 0.455 nan 8.380 nan 0.000 0.428 313 R N 0.769 121.111 120.500 -0.263 0.000 2.081 313 R HA -0.045 4.294 4.340 -0.002 0.000 0.235 313 R C 2.423 178.584 176.300 -0.231 0.000 1.131 313 R CA 0.900 56.868 56.100 -0.220 0.000 0.960 313 R CB -0.184 29.977 30.300 -0.231 0.000 0.856 313 R HN 0.253 nan 8.270 nan 0.000 0.436 314 L N 0.808 121.832 121.223 -0.333 0.000 2.046 314 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 314 L C 2.787 179.598 176.870 -0.098 0.000 1.077 314 L CA 1.625 56.343 54.840 -0.204 0.000 0.747 314 L CB -0.538 41.392 42.059 -0.216 0.000 0.896 314 L HN 0.275 nan 8.230 nan 0.000 0.432 315 K N 0.852 121.170 120.400 -0.135 0.000 2.063 315 K HA -0.190 4.128 4.320 -0.002 0.000 0.208 315 K C 2.079 178.627 176.600 -0.087 0.000 1.048 315 K CA 1.401 57.620 56.287 -0.112 0.000 0.928 315 K CB -0.114 32.295 32.500 -0.152 0.000 0.713 315 K HN 0.263 nan 8.250 nan 0.000 0.442 316 L N 0.750 121.916 121.223 -0.096 0.000 2.362 316 L HA -0.122 4.217 4.340 -0.002 0.000 0.219 316 L C 2.093 178.954 176.870 -0.016 0.000 1.134 316 L CA 0.575 55.380 54.840 -0.058 0.000 0.807 316 L CB -0.177 41.845 42.059 -0.062 0.000 0.927 316 L HN 0.219 nan 8.230 nan 0.000 0.447 317 Q N -0.099 119.703 119.800 0.003 0.000 2.403 317 Q HA 0.107 4.446 4.340 -0.002 0.000 0.203 317 Q C 1.514 177.544 176.000 0.050 0.000 0.932 317 Q CA 0.782 56.616 55.803 0.051 0.000 0.945 317 Q CB 0.692 29.499 28.738 0.115 0.000 1.045 317 Q HN 0.541 nan 8.270 nan 0.000 0.511 318 G N 0.471 109.281 108.800 0.016 0.000 2.141 318 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.242 318 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.242 318 G C 0.367 175.277 174.900 0.015 0.000 0.982 318 G CA 0.389 45.493 45.100 0.006 0.000 0.662 318 G HN 0.327 nan 8.290 nan 0.000 0.527 319 V N 0.000 119.946 119.914 0.054 0.000 2.409 319 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 319 V CA 0.000 62.390 62.300 0.151 0.000 1.235 319 V CB 0.000 31.991 31.823 0.279 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556