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 1a33_1_A DATA FIRST_RESID 4 DATA SEQUENCE KDRRRVFLDV TIDGNLAGRI VMELYNDIAP RTCNNFLMLC TGMAGTGKIS DATA SEQUENCE GKPLHYKGST FHRVIKNFMI QGGDFTKGDG TGGESIYGGM FDDEEFVMKH DATA SEQUENCE DEPFVVSMAN KGPNTNGSQF FITTTPAPHL NNIHVVFGKV VSGQEVVTKI DATA SEQUENCE EYLKTNSKNR PLADVVILNC GELV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.569 176.600 -0.052 0.000 0.988 4 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 4 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 5 D N 1.865 122.238 120.400 -0.045 0.000 2.895 5 D HA 0.224 4.864 4.640 0.001 0.000 0.258 5 D C -0.622 175.661 176.300 -0.028 0.000 1.311 5 D CA -0.267 53.718 54.000 -0.025 0.000 0.843 5 D CB 0.472 41.267 40.800 -0.009 0.000 1.055 5 D HN 0.269 nan 8.370 nan 0.000 0.486 6 R N 0.981 121.443 120.500 -0.063 0.000 2.357 6 R HA 0.437 4.778 4.340 0.001 0.000 0.296 6 R C 0.463 176.750 176.300 -0.022 0.000 1.052 6 R CA -0.272 55.784 56.100 -0.073 0.000 0.988 6 R CB 1.680 31.857 30.300 -0.206 0.000 1.025 6 R HN -0.060 nan 8.270 nan 0.000 0.469 7 R N 1.959 122.474 120.500 0.025 0.000 2.787 7 R HA 0.461 4.802 4.340 0.001 0.000 0.271 7 R C -0.244 176.102 176.300 0.077 0.000 0.993 7 R CA -1.008 55.123 56.100 0.051 0.000 0.993 7 R CB 1.754 32.093 30.300 0.066 0.000 1.155 7 R HN 0.354 nan 8.270 nan 0.000 0.486 8 R N 0.452 121.004 120.500 0.088 0.000 2.589 8 R HA 0.568 4.908 4.340 0.001 0.000 0.293 8 R C -0.976 175.419 176.300 0.159 0.000 0.963 8 R CA -0.629 55.541 56.100 0.117 0.000 0.905 8 R CB 2.086 32.444 30.300 0.098 0.000 1.144 8 R HN 0.239 nan 8.270 nan 0.000 0.459 9 V N 3.257 123.286 119.914 0.191 0.000 3.040 9 V HA 0.620 4.740 4.120 0.001 0.000 0.312 9 V C -1.142 175.103 176.094 0.252 0.000 1.115 9 V CA -0.775 61.641 62.300 0.193 0.000 0.998 9 V CB 2.000 33.944 31.823 0.203 0.000 1.042 9 V HN 0.700 nan 8.190 nan 0.000 0.433 10 F N 1.885 121.905 119.950 0.116 0.000 2.603 10 F HA 0.914 5.441 4.527 0.001 0.000 0.317 10 F C -1.558 174.312 175.800 0.116 0.000 1.066 10 F CA -1.252 56.812 58.000 0.107 0.000 0.941 10 F CB 1.629 40.674 39.000 0.075 0.000 1.291 10 F HN 0.239 nan 8.300 nan 0.000 0.472 11 L N 2.868 124.263 121.223 0.288 0.000 2.406 11 L HA 0.410 4.751 4.340 0.001 0.000 0.272 11 L C -1.456 175.610 176.870 0.327 0.000 0.980 11 L CA -0.796 54.171 54.840 0.212 0.000 0.831 11 L CB 1.881 44.080 42.059 0.233 0.000 1.253 11 L HN 0.586 nan 8.230 nan 0.000 0.406 12 D N 3.017 123.616 120.400 0.330 0.000 2.274 12 D HA 0.405 5.046 4.640 0.001 0.000 0.239 12 D C -0.438 175.980 176.300 0.196 0.000 1.104 12 D CA -0.045 54.108 54.000 0.255 0.000 0.840 12 D CB 2.627 43.572 40.800 0.243 0.000 1.100 12 D HN 0.026 nan 8.370 nan 0.000 0.477 13 V N 2.198 122.216 119.914 0.174 0.000 2.513 13 V HA 0.515 4.635 4.120 0.001 0.000 0.299 13 V C 0.536 176.703 176.094 0.123 0.000 1.035 13 V CA -0.720 61.684 62.300 0.173 0.000 0.889 13 V CB 1.895 33.837 31.823 0.198 0.000 0.988 13 V HN 0.651 nan 8.190 nan 0.000 0.440 14 T N 2.067 116.691 114.554 0.117 0.000 2.885 14 T HA 0.804 5.154 4.350 0.001 0.000 0.285 14 T C -0.728 174.025 174.700 0.087 0.000 1.019 14 T CA -0.589 61.563 62.100 0.087 0.000 1.010 14 T CB 1.610 70.522 68.868 0.074 0.000 1.022 14 T HN 0.375 nan 8.240 nan 0.000 0.466 15 I N 2.331 122.942 120.570 0.068 0.000 2.382 15 I HA 0.283 4.453 4.170 0.001 0.000 0.285 15 I C -0.430 175.719 176.117 0.052 0.000 1.007 15 I CA -0.590 60.747 61.300 0.063 0.000 1.142 15 I CB 1.260 39.291 38.000 0.052 0.000 1.289 15 I HN 0.723 nan 8.210 nan 0.000 0.453 16 D N 5.489 125.921 120.400 0.053 0.000 2.751 16 D HA -0.200 4.440 4.640 0.001 0.000 0.233 16 D C 1.166 177.491 176.300 0.041 0.000 1.149 16 D CA 1.703 55.729 54.000 0.044 0.000 0.682 16 D CB -0.756 40.067 40.800 0.037 0.000 1.068 16 D HN 1.138 nan 8.370 nan 0.000 0.429 17 G N -0.979 107.849 108.800 0.046 0.000 2.253 17 G HA2 -0.335 3.625 3.960 0.001 0.000 0.251 17 G HA3 -0.335 3.625 3.960 0.001 0.000 0.251 17 G C 0.232 175.156 174.900 0.041 0.000 0.998 17 G CA 0.205 45.330 45.100 0.042 0.000 0.621 17 G HN 0.432 nan 8.290 nan 0.000 0.524 18 N N 0.768 119.492 118.700 0.041 0.000 2.472 18 N HA 0.451 5.192 4.740 0.001 0.000 0.277 18 N C -0.008 175.528 175.510 0.043 0.000 1.081 18 N CA -0.452 52.620 53.050 0.037 0.000 0.973 18 N CB 1.876 40.383 38.487 0.032 0.000 1.105 18 N HN 0.341 nan 8.380 nan 0.000 0.470 19 L N 2.109 123.357 121.223 0.042 0.000 2.477 19 L HA 0.136 4.477 4.340 0.001 0.000 0.272 19 L C 1.068 177.964 176.870 0.043 0.000 1.157 19 L CA 0.335 55.204 54.840 0.048 0.000 0.889 19 L CB 0.385 42.470 42.059 0.043 0.000 1.158 19 L HN 0.688 nan 8.230 nan 0.000 0.473 20 A N 3.621 126.472 122.820 0.051 0.000 2.044 20 A HA 0.643 4.963 4.320 0.001 0.000 0.213 20 A C 1.010 178.617 177.584 0.039 0.000 1.169 20 A CA 0.770 52.832 52.037 0.042 0.000 0.724 20 A CB -0.499 18.527 19.000 0.043 0.000 0.840 20 A HN 1.276 nan 8.150 nan 0.000 0.463 21 G N -1.243 107.588 108.800 0.051 0.000 2.346 21 G HA2 0.279 4.240 3.960 0.001 0.000 0.294 21 G HA3 0.279 4.240 3.960 0.001 0.000 0.294 21 G C -0.870 174.074 174.900 0.074 0.000 1.294 21 G CA -0.377 44.751 45.100 0.046 0.000 0.962 21 G HN 0.581 nan 8.290 nan 0.000 0.508 22 R N -0.309 120.231 120.500 0.066 0.000 2.494 22 R HA 0.711 5.051 4.340 0.001 0.000 0.305 22 R C -0.591 175.772 176.300 0.105 0.000 0.959 22 R CA -0.865 55.300 56.100 0.108 0.000 0.864 22 R CB 0.865 31.208 30.300 0.072 0.000 1.159 22 R HN 0.468 nan 8.270 nan 0.000 0.446 23 I N 5.168 125.832 120.570 0.158 0.000 2.312 23 I HA 0.249 4.420 4.170 0.001 0.000 0.290 23 I C -0.533 175.689 176.117 0.175 0.000 1.008 23 I CA -0.921 60.461 61.300 0.137 0.000 1.226 23 I CB 1.795 39.896 38.000 0.169 0.000 1.371 23 I HN 0.295 nan 8.210 nan 0.000 0.468 24 V N 7.581 127.569 119.914 0.124 0.000 2.398 24 V HA 0.478 4.599 4.120 0.001 0.000 0.286 24 V C 0.053 176.210 176.094 0.104 0.000 1.026 24 V CA -0.455 61.932 62.300 0.144 0.000 0.868 24 V CB 1.646 33.533 31.823 0.107 0.000 0.982 24 V HN 0.668 nan 8.190 nan 0.000 0.443 25 M N 3.676 123.352 119.600 0.126 0.000 2.393 25 M HA 0.502 4.982 4.480 0.001 0.000 0.316 25 M C -0.461 175.896 176.300 0.095 0.000 1.087 25 M CA -0.356 54.991 55.300 0.078 0.000 0.937 25 M CB 2.431 35.054 32.600 0.037 0.000 1.668 25 M HN 0.669 nan 8.290 nan 0.000 0.438 26 E N 3.466 123.718 120.200 0.088 0.000 2.134 26 E HA 0.460 4.811 4.350 0.001 0.000 0.278 26 E C -1.556 175.155 176.600 0.185 0.000 0.959 26 E CA -0.481 55.988 56.400 0.115 0.000 0.783 26 E CB 0.992 30.754 29.700 0.104 0.000 1.095 26 E HN 0.624 nan 8.360 nan 0.000 0.399 27 L N 5.066 126.393 121.223 0.173 0.000 2.276 27 L HA 0.225 4.565 4.340 0.001 0.000 0.286 27 L C -0.546 176.488 176.870 0.273 0.000 1.061 27 L CA -0.830 54.155 54.840 0.242 0.000 0.807 27 L CB 0.420 42.620 42.059 0.236 0.000 1.177 27 L HN 0.665 nan 8.230 nan 0.000 0.429 28 Y N 3.215 123.545 120.300 0.050 0.000 2.735 28 Y HA 0.098 4.649 4.550 0.001 0.000 0.354 28 Y C 1.589 177.527 175.900 0.064 0.000 1.288 28 Y CA -0.553 57.572 58.100 0.042 0.000 1.836 28 Y CB -0.951 37.520 38.460 0.017 0.000 1.920 28 Y HN 0.562 nan 8.280 nan 0.000 0.438 29 N N 0.876 119.663 118.700 0.144 0.000 2.272 29 N HA -0.189 4.551 4.740 0.001 0.000 0.185 29 N C 1.287 176.845 175.510 0.079 0.000 1.014 29 N CA 1.529 54.642 53.050 0.105 0.000 0.870 29 N CB 0.081 38.609 38.487 0.068 0.000 0.975 29 N HN 0.640 nan 8.380 nan 0.000 0.433 30 D N 0.680 121.118 120.400 0.063 0.000 2.224 30 D HA -0.079 4.562 4.640 0.001 0.000 0.205 30 D C 1.776 178.120 176.300 0.073 0.000 0.965 30 D CA 0.565 54.594 54.000 0.049 0.000 0.852 30 D CB -0.251 40.561 40.800 0.019 0.000 0.947 30 D HN 0.315 nan 8.370 nan 0.000 0.494 31 I N 0.285 120.926 120.570 0.118 0.000 3.081 31 I HA 0.137 4.308 4.170 0.001 0.000 0.274 31 I C 1.171 177.343 176.117 0.093 0.000 1.178 31 I CA 0.472 61.839 61.300 0.111 0.000 1.460 31 I CB 0.373 38.463 38.000 0.149 0.000 1.137 31 I HN -0.005 nan 8.210 nan 0.000 0.443 32 A N 1.085 123.977 122.820 0.120 0.000 3.216 32 A HA 0.429 4.750 4.320 0.001 0.000 0.321 32 A C -1.905 175.741 177.584 0.104 0.000 1.042 32 A CA -0.970 51.131 52.037 0.106 0.000 0.838 32 A CB -0.240 18.849 19.000 0.148 0.000 1.136 32 A HN -0.050 nan 8.150 nan 0.000 0.483 33 P HA -0.222 nan 4.420 nan 0.000 0.215 33 P C 1.357 178.691 177.300 0.057 0.000 1.153 33 P CA 1.225 64.360 63.100 0.059 0.000 0.853 33 P CB 0.215 31.935 31.700 0.034 0.000 0.788 34 R N -0.673 119.848 120.500 0.036 0.000 2.075 34 R HA -0.022 4.319 4.340 0.001 0.000 0.232 34 R C 2.487 178.839 176.300 0.086 0.000 1.126 34 R CA 1.824 57.936 56.100 0.019 0.000 0.963 34 R CB -1.216 28.998 30.300 -0.145 0.000 0.858 34 R HN 0.220 nan 8.270 nan 0.000 0.435 35 T N 0.354 114.990 114.554 0.137 0.000 2.777 35 T HA -0.143 4.207 4.350 0.001 0.000 0.266 35 T C 2.088 176.729 174.700 -0.100 0.000 1.040 35 T CA 1.189 63.353 62.100 0.106 0.000 1.141 35 T CB -0.284 68.610 68.868 0.044 0.000 0.868 35 T HN 0.335 nan 8.240 nan 0.000 0.444 36 C N 1.509 120.826 119.300 0.028 0.000 2.466 36 C HA 0.006 4.466 4.460 0.001 0.000 0.278 36 C C 2.809 177.867 174.990 0.113 0.000 1.288 36 C CA 0.412 59.509 59.018 0.132 0.000 1.722 36 C CB -1.297 26.560 27.740 0.195 0.000 2.017 36 C HN 0.620 nan 8.230 nan 0.000 0.488 37 N N 1.651 120.391 118.700 0.067 0.000 2.104 37 N HA -0.158 4.583 4.740 0.001 0.000 0.190 37 N C 1.416 176.890 175.510 -0.060 0.000 1.024 37 N CA 1.964 55.028 53.050 0.024 0.000 0.853 37 N CB -0.509 38.007 38.487 0.049 0.000 1.008 37 N HN 0.531 nan 8.380 nan 0.000 0.424 38 N N -0.763 117.877 118.700 -0.099 0.000 2.084 38 N HA -0.159 4.581 4.740 0.001 0.000 0.190 38 N C 1.579 177.029 175.510 -0.100 0.000 1.030 38 N CA 1.262 54.172 53.050 -0.234 0.000 0.849 38 N CB -0.562 37.771 38.487 -0.257 0.000 1.012 38 N HN 0.294 nan 8.380 nan 0.000 0.423 39 F N 0.507 120.378 119.950 -0.131 0.000 2.102 39 F HA -0.074 4.454 4.527 0.001 0.000 0.298 39 F C 2.082 177.867 175.800 -0.024 0.000 1.105 39 F CA 1.080 59.063 58.000 -0.027 0.000 1.239 39 F CB -0.583 38.447 39.000 0.050 0.000 0.991 39 F HN 0.184 nan 8.300 nan 0.000 0.474 40 L N -0.113 121.182 121.223 0.120 0.000 2.012 40 L HA -0.253 4.088 4.340 0.001 0.000 0.210 40 L C 2.187 178.976 176.870 -0.135 0.000 1.073 40 L CA 1.771 56.622 54.840 0.017 0.000 0.748 40 L CB -0.603 41.490 42.059 0.056 0.000 0.891 40 L HN 0.098 nan 8.230 nan 0.000 0.431 41 M N -0.908 118.588 119.600 -0.173 0.000 2.213 41 M HA -0.149 4.332 4.480 0.001 0.000 0.263 41 M C 2.320 178.418 176.300 -0.337 0.000 1.062 41 M CA 1.585 56.743 55.300 -0.237 0.000 1.105 41 M CB -1.119 31.328 32.600 -0.255 0.000 1.385 41 M HN 0.340 nan 8.290 nan 0.000 0.417 42 L N -1.224 119.725 121.223 -0.458 0.000 2.156 42 L HA -0.187 4.154 4.340 0.001 0.000 0.208 42 L C 2.510 178.986 176.870 -0.658 0.000 1.095 42 L CA 0.611 55.005 54.840 -0.743 0.000 0.770 42 L CB -0.531 40.809 42.059 -1.198 0.000 0.914 42 L HN 0.311 nan 8.230 nan 0.000 0.439 43 C N -0.692 118.331 119.300 -0.461 0.000 2.457 43 C HA -0.105 4.356 4.460 0.001 0.000 0.278 43 C C 2.967 177.877 174.990 -0.133 0.000 1.309 43 C CA 1.447 60.322 59.018 -0.239 0.000 1.735 43 C CB -0.826 26.763 27.740 -0.250 0.000 1.992 43 C HN 0.660 nan 8.230 nan 0.000 0.493 44 T N -3.043 111.412 114.554 -0.164 0.000 3.051 44 T HA 0.297 4.647 4.350 0.001 0.000 0.255 44 T C 1.602 176.123 174.700 -0.298 0.000 1.085 44 T CA 1.382 63.393 62.100 -0.148 0.000 1.109 44 T CB -0.108 68.680 68.868 -0.133 0.000 0.921 44 T HN 0.876 nan 8.240 nan 0.000 0.488 45 G N 1.694 110.246 108.800 -0.414 0.000 2.148 45 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 45 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 45 G C 0.691 175.339 174.900 -0.420 0.000 0.981 45 G CA 0.376 45.067 45.100 -0.681 0.000 0.670 45 G HN 0.454 nan 8.290 nan 0.000 0.528 46 M N 0.144 119.568 119.600 -0.295 0.000 2.639 46 M HA 0.432 4.912 4.480 0.001 0.000 0.220 46 M C 1.968 178.153 176.300 -0.191 0.000 1.155 46 M CA 0.906 56.079 55.300 -0.212 0.000 1.003 46 M CB -0.242 32.264 32.600 -0.157 0.000 1.725 46 M HN 0.687 nan 8.290 nan 0.000 0.489 47 A N -0.798 121.887 122.820 -0.224 0.000 2.431 47 A HA 0.573 4.893 4.320 0.001 0.000 0.239 47 A C 1.288 178.764 177.584 -0.180 0.000 1.230 47 A CA 0.497 52.414 52.037 -0.200 0.000 0.928 47 A CB 0.097 18.953 19.000 -0.240 0.000 1.006 47 A HN 0.536 nan 8.150 nan 0.000 0.520 48 G N -0.282 108.402 108.800 -0.194 0.000 2.481 48 G HA2 0.006 3.966 3.960 0.001 0.000 0.230 48 G HA3 0.006 3.966 3.960 0.001 0.000 0.230 48 G C 0.229 175.033 174.900 -0.159 0.000 1.210 48 G CA 0.252 45.256 45.100 -0.160 0.000 0.936 48 G HN 1.538 nan 8.290 nan 0.000 0.583 49 T N -1.105 113.384 114.554 -0.108 0.000 2.929 49 T HA 0.698 5.048 4.350 0.001 0.000 0.284 49 T C 0.850 175.523 174.700 -0.044 0.000 1.014 49 T CA 0.696 62.751 62.100 -0.076 0.000 1.051 49 T CB 1.589 70.430 68.868 -0.044 0.000 1.028 49 T HN 2.120 nan 8.240 nan 0.000 0.485 50 G N 1.410 110.213 108.800 0.006 0.000 2.340 50 G HA2 0.203 4.164 3.960 0.001 0.000 0.245 50 G HA3 0.203 4.164 3.960 0.001 0.000 0.245 50 G C 0.691 175.611 174.900 0.033 0.000 1.294 50 G CA -0.717 44.412 45.100 0.048 0.000 0.896 50 G HN 0.864 nan 8.290 nan 0.000 0.522 51 K N 1.810 122.224 120.400 0.024 0.000 2.063 51 K HA -0.104 4.217 4.320 0.001 0.000 0.208 51 K C 2.068 178.686 176.600 0.029 0.000 1.048 51 K CA 0.976 57.276 56.287 0.021 0.000 0.928 51 K CB -0.056 32.457 32.500 0.023 0.000 0.713 51 K HN 0.447 nan 8.250 nan 0.000 0.442 52 I N 0.694 121.289 120.570 0.040 0.000 2.429 52 I HA -0.144 4.026 4.170 0.001 0.000 0.247 52 I C 2.553 178.692 176.117 0.036 0.000 1.099 52 I CA 1.281 62.602 61.300 0.036 0.000 1.422 52 I CB -1.051 36.972 38.000 0.039 0.000 1.112 52 I HN 0.151 nan 8.210 nan 0.000 0.430 53 S N 0.516 116.246 115.700 0.051 0.000 2.470 53 S HA 0.071 4.541 4.470 0.001 0.000 0.225 53 S C 1.865 176.500 174.600 0.058 0.000 1.006 53 S CA 0.751 58.983 58.200 0.055 0.000 0.934 53 S CB -0.061 63.184 63.200 0.075 0.000 0.778 53 S HN 0.577 nan 8.310 nan 0.000 0.517 54 G N 1.296 110.128 108.800 0.053 0.000 2.189 54 G HA2 -0.292 3.669 3.960 0.001 0.000 0.267 54 G HA3 -0.292 3.669 3.960 0.001 0.000 0.267 54 G C 0.009 174.935 174.900 0.044 0.000 0.975 54 G CA 0.668 45.790 45.100 0.036 0.000 0.644 54 G HN 0.630 nan 8.290 nan 0.000 0.537 55 K N 0.717 121.171 120.400 0.090 0.000 2.098 55 K HA 0.460 4.781 4.320 0.001 0.000 0.261 55 K C -2.614 174.007 176.600 0.036 0.000 0.987 55 K CA -2.080 54.270 56.287 0.105 0.000 0.916 55 K CB 1.008 33.632 32.500 0.207 0.000 1.039 55 K HN -0.058 nan 8.250 nan 0.000 0.455 56 P HA -0.024 nan 4.420 nan 0.000 0.263 56 P C -0.726 176.269 177.300 -0.509 0.000 1.195 56 P CA 0.253 63.236 63.100 -0.195 0.000 0.762 56 P CB 0.267 31.891 31.700 -0.128 0.000 0.799 57 L N 4.853 125.781 121.223 -0.491 0.000 2.395 57 L HA 0.205 4.545 4.340 0.001 0.000 0.268 57 L C 0.660 177.127 176.870 -0.671 0.000 1.223 57 L CA 0.425 54.840 54.840 -0.709 0.000 1.093 57 L CB -0.986 40.854 42.059 -0.365 0.000 1.349 57 L HN 0.528 nan 8.230 nan 0.000 0.427 58 H N 0.158 118.601 119.070 -1.045 0.000 3.026 58 H HA 0.126 4.683 4.556 0.001 0.000 0.352 58 H C -0.391 174.648 175.328 -0.482 0.000 1.090 58 H CA -0.727 54.929 56.048 -0.653 0.000 1.268 58 H CB 1.568 31.086 29.762 -0.408 0.000 1.816 58 H HN 0.233 nan 8.280 nan 0.000 0.518 59 Y N 2.128 122.259 120.300 -0.281 0.000 2.519 59 Y HA 0.012 4.562 4.550 0.001 0.000 0.287 59 Y C 1.402 177.106 175.900 -0.325 0.000 1.128 59 Y CA 0.324 58.296 58.100 -0.214 0.000 1.282 59 Y CB -0.003 38.351 38.460 -0.177 0.000 1.027 59 Y HN 0.315 nan 8.280 nan 0.000 0.551 60 K N 0.518 120.573 120.400 -0.576 0.000 2.472 60 K HA 0.111 4.432 4.320 0.001 0.000 0.280 60 K C 1.169 177.649 176.600 -0.200 0.000 1.028 60 K CA 1.148 57.167 56.287 -0.448 0.000 1.045 60 K CB -0.160 31.934 32.500 -0.676 0.000 0.902 60 K HN 0.565 nan 8.250 nan 0.000 0.478 61 G N 2.324 111.078 108.800 -0.077 0.000 2.225 61 G HA2 -0.327 3.634 3.960 0.001 0.000 0.254 61 G HA3 -0.327 3.634 3.960 0.001 0.000 0.254 61 G C 0.193 175.104 174.900 0.018 0.000 0.988 61 G CA 0.523 45.613 45.100 -0.016 0.000 0.625 61 G HN 0.813 nan 8.290 nan 0.000 0.527 62 S N -0.063 115.655 115.700 0.030 0.000 2.641 62 S HA 0.753 5.223 4.470 0.001 0.000 0.261 62 S C 0.430 175.029 174.600 -0.002 0.000 1.257 62 S CA 0.986 59.219 58.200 0.056 0.000 0.983 62 S CB 1.675 64.963 63.200 0.148 0.000 0.990 62 S HN 1.823 nan 8.310 nan 0.000 0.572 63 T N -2.643 111.897 114.554 -0.023 0.000 2.831 63 T HA 0.665 5.015 4.350 0.001 0.000 0.287 63 T C -1.139 173.453 174.700 -0.181 0.000 1.070 63 T CA -0.841 61.238 62.100 -0.035 0.000 1.010 63 T CB 0.579 69.487 68.868 0.067 0.000 1.264 63 T HN 0.429 nan 8.240 nan 0.000 0.532 64 F N 2.586 122.552 119.950 0.026 0.000 2.303 64 F HA 0.319 4.846 4.527 0.001 0.000 0.368 64 F C 1.837 177.604 175.800 -0.056 0.000 1.105 64 F CA -0.768 57.187 58.000 -0.076 0.000 1.153 64 F CB 0.619 39.574 39.000 -0.075 0.000 1.362 64 F HN 0.770 nan 8.300 nan 0.000 0.511 65 H N 1.663 120.753 119.070 0.033 0.000 2.551 65 H HA 0.221 4.778 4.556 0.001 0.000 0.266 65 H C 0.340 175.683 175.328 0.026 0.000 0.964 65 H CA 0.042 56.102 56.048 0.021 0.000 1.180 65 H CB 0.433 30.184 29.762 -0.017 0.000 1.408 65 H HN 0.467 nan 8.280 nan 0.000 0.563 66 R N 1.184 121.480 120.500 -0.341 0.000 2.564 66 R HA 0.438 4.778 4.340 0.001 0.000 0.284 66 R C -1.774 174.447 176.300 -0.131 0.000 1.031 66 R CA -0.679 55.300 56.100 -0.202 0.000 0.904 66 R CB 2.387 32.536 30.300 -0.252 0.000 1.199 66 R HN 0.111 nan 8.270 nan 0.000 0.443 67 V N 2.485 122.348 119.914 -0.086 0.000 2.686 67 V HA 0.644 4.764 4.120 0.001 0.000 0.306 67 V C -0.953 175.082 176.094 -0.099 0.000 1.065 67 V CA -0.848 61.394 62.300 -0.098 0.000 0.894 67 V CB 2.045 33.802 31.823 -0.110 0.000 1.004 67 V HN 0.589 nan 8.190 nan 0.000 0.424 68 I N 3.321 123.833 120.570 -0.097 0.000 2.382 68 I HA 0.453 4.623 4.170 0.001 0.000 0.285 68 I C 0.449 176.489 176.117 -0.128 0.000 1.007 68 I CA -0.705 60.550 61.300 -0.074 0.000 1.142 68 I CB 1.511 39.509 38.000 -0.003 0.000 1.289 68 I HN 0.797 nan 8.210 nan 0.000 0.453 69 K N 6.301 126.593 120.400 -0.180 0.000 2.511 69 K HA -0.024 4.296 4.320 0.001 0.000 0.280 69 K C 0.450 176.987 176.600 -0.106 0.000 1.008 69 K CA 0.428 56.541 56.287 -0.290 0.000 1.050 69 K CB 0.210 32.639 32.500 -0.118 0.000 0.889 69 K HN 0.521 nan 8.250 nan 0.000 0.484 70 N N 0.862 119.499 118.700 -0.104 0.000 2.878 70 N HA -0.246 4.495 4.740 0.001 0.000 0.247 70 N C -0.164 175.422 175.510 0.126 0.000 1.021 70 N CA 1.550 54.656 53.050 0.093 0.000 0.873 70 N CB -1.120 37.449 38.487 0.136 0.000 1.128 70 N HN 0.592 nan 8.380 nan 0.000 0.571 71 F N -0.285 119.589 119.950 -0.126 0.000 2.083 71 F HA 0.430 4.958 4.527 0.001 0.000 0.259 71 F C 0.193 175.930 175.800 -0.104 0.000 0.953 71 F CA 0.887 58.826 58.000 -0.101 0.000 1.156 71 F CB 0.288 39.237 39.000 -0.084 0.000 1.297 71 F HN 0.002 nan 8.300 nan 0.000 0.733 72 M N 0.850 120.395 119.600 -0.092 0.000 3.012 72 M HA 0.462 4.943 4.480 0.001 0.000 0.272 72 M C -1.976 174.280 176.300 -0.072 0.000 1.187 72 M CA -1.032 54.196 55.300 -0.121 0.000 0.813 72 M CB 1.826 34.424 32.600 -0.004 0.000 1.626 72 M HN 0.120 nan 8.290 nan 0.000 0.507 73 I N -1.090 119.456 120.570 -0.040 0.000 2.545 73 I HA 0.845 5.015 4.170 0.001 0.000 0.292 73 I C -1.451 174.714 176.117 0.079 0.000 1.040 73 I CA -0.560 60.709 61.300 -0.051 0.000 1.068 73 I CB 2.181 40.041 38.000 -0.235 0.000 1.251 73 I HN 0.993 nan 8.210 nan 0.000 0.424 74 Q N 4.034 123.852 119.800 0.030 0.000 2.375 74 Q HA 0.815 5.156 4.340 0.001 0.000 0.271 74 Q C -1.028 174.748 176.000 -0.373 0.000 1.074 74 Q CA -0.615 55.108 55.803 -0.134 0.000 0.808 74 Q CB 2.545 31.164 28.738 -0.198 0.000 1.327 74 Q HN 1.097 nan 8.270 nan 0.000 0.441 75 G N -0.139 108.226 108.800 -0.726 0.000 2.753 75 G HA2 0.569 4.530 3.960 0.001 0.000 0.303 75 G HA3 0.569 4.530 3.960 0.001 0.000 0.303 75 G C 0.155 174.726 174.900 -0.549 0.000 1.242 75 G CA -0.134 44.506 45.100 -0.766 0.000 0.810 75 G HN 1.275 nan 8.290 nan 0.000 0.515 76 G N -0.689 107.947 108.800 -0.273 0.000 2.175 76 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 76 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 76 G C 0.206 175.287 174.900 0.303 0.000 0.982 76 G CA 0.777 46.016 45.100 0.231 0.000 0.641 76 G HN 0.946 nan 8.290 nan 0.000 0.527 77 D N 0.974 121.431 120.400 0.095 0.000 2.470 77 D HA 0.401 5.042 4.640 0.001 0.000 0.226 77 D C 1.545 177.813 176.300 -0.053 0.000 1.196 77 D CA -0.769 53.179 54.000 -0.087 0.000 0.979 77 D CB -0.737 39.915 40.800 -0.247 0.000 1.059 77 D HN 0.360 nan 8.370 nan 0.000 0.515 78 F N 0.983 120.983 119.950 0.084 0.000 2.780 78 F HA 0.096 4.624 4.527 0.001 0.000 0.299 78 F C 1.812 177.625 175.800 0.021 0.000 1.146 78 F CA 0.537 58.570 58.000 0.056 0.000 1.428 78 F CB -0.668 38.378 39.000 0.077 0.000 1.115 78 F HN 0.169 nan 8.300 nan 0.000 0.583 79 T N -3.056 111.364 114.554 -0.224 0.000 3.033 79 T HA 0.168 4.518 4.350 0.001 0.000 0.248 79 T C 1.540 176.202 174.700 -0.063 0.000 1.040 79 T CA 0.226 62.273 62.100 -0.087 0.000 1.133 79 T CB -0.038 68.725 68.868 -0.176 0.000 0.895 79 T HN 0.148 nan 8.240 nan 0.000 0.465 80 K N 0.517 120.847 120.400 -0.115 0.000 2.425 80 K HA 0.354 4.674 4.320 0.001 0.000 0.201 80 K C 1.583 178.118 176.600 -0.108 0.000 1.128 80 K CA 0.634 56.863 56.287 -0.097 0.000 1.000 80 K CB 0.576 33.008 32.500 -0.112 0.000 0.961 80 K HN 0.514 nan 8.250 nan 0.000 0.555 81 G N 3.775 112.493 108.800 -0.136 0.000 2.187 81 G HA2 -0.273 3.687 3.960 0.001 0.000 0.261 81 G HA3 -0.273 3.687 3.960 0.001 0.000 0.261 81 G C 0.137 174.891 174.900 -0.243 0.000 1.000 81 G CA 1.252 46.268 45.100 -0.140 0.000 0.718 81 G HN 0.490 nan 8.290 nan 0.000 0.519 82 D N -2.764 117.409 120.400 -0.378 0.000 2.530 82 D HA 0.395 5.035 4.640 0.001 0.000 0.253 82 D C 1.519 177.536 176.300 -0.472 0.000 1.338 82 D CA 0.902 54.682 54.000 -0.367 0.000 0.806 82 D CB -0.406 40.309 40.800 -0.141 0.000 1.160 82 D HN 1.444 nan 8.370 nan 0.000 0.514 83 G N 0.424 108.830 108.800 -0.658 0.000 2.218 83 G HA2 -0.313 3.648 3.960 0.001 0.000 0.216 83 G HA3 -0.313 3.648 3.960 0.001 0.000 0.216 83 G C 1.162 175.993 174.900 -0.116 0.000 0.994 83 G CA 0.684 45.627 45.100 -0.260 0.000 0.637 83 G HN 0.675 nan 8.290 nan 0.000 0.505 84 T N -1.273 113.200 114.554 -0.135 0.000 3.060 84 T HA 0.556 4.907 4.350 0.001 0.000 0.249 84 T C 1.424 176.069 174.700 -0.091 0.000 1.079 84 T CA 1.340 63.390 62.100 -0.083 0.000 1.013 84 T CB 0.788 69.616 68.868 -0.068 0.000 0.975 84 T HN 1.338 nan 8.240 nan 0.000 0.518 85 G N -0.184 108.533 108.800 -0.138 0.000 3.008 85 G HA2 0.652 4.612 3.960 0.001 0.000 0.181 85 G HA3 0.652 4.612 3.960 0.001 0.000 0.181 85 G C 0.197 174.968 174.900 -0.214 0.000 1.309 85 G CA -0.493 44.507 45.100 -0.166 0.000 1.009 85 G HN 1.130 nan 8.290 nan 0.000 0.584 86 G N -1.580 106.982 108.800 -0.396 0.000 2.663 86 G HA2 0.349 4.309 3.960 0.001 0.000 0.686 86 G HA3 0.349 4.309 3.960 0.001 0.000 0.686 86 G C -0.752 173.958 174.900 -0.316 0.000 1.246 86 G CA 0.270 45.025 45.100 -0.576 0.000 0.795 86 G HN 0.926 nan 8.290 nan 0.000 0.627 87 E N -0.805 119.273 120.200 -0.205 0.000 2.375 87 E HA 0.619 4.970 4.350 0.001 0.000 0.280 87 E C 0.309 177.046 176.600 0.228 0.000 0.972 87 E CA -0.173 56.277 56.400 0.083 0.000 0.782 87 E CB 1.555 31.325 29.700 0.116 0.000 1.229 87 E HN 1.316 nan 8.360 nan 0.000 0.439 88 S N 2.635 118.459 115.700 0.207 0.000 2.669 88 S HA 0.262 4.733 4.470 0.001 0.000 0.270 88 S C 1.489 176.033 174.600 -0.093 0.000 1.225 88 S CA -0.397 57.879 58.200 0.127 0.000 0.991 88 S CB 0.554 63.937 63.200 0.304 0.000 0.987 88 S HN 0.659 nan 8.310 nan 0.000 0.552 89 I N -2.041 118.282 120.570 -0.411 0.000 3.176 89 I HA 0.036 4.207 4.170 0.001 0.000 0.275 89 I C 0.707 176.501 176.117 -0.539 0.000 1.298 89 I CA 0.804 61.796 61.300 -0.513 0.000 1.445 89 I CB -0.542 37.061 38.000 -0.662 0.000 1.075 89 I HN 0.579 nan 8.210 nan 0.000 0.482 90 Y N 2.602 122.821 120.300 -0.134 0.000 2.466 90 Y HA 0.485 5.036 4.550 0.001 0.000 0.272 90 Y C 1.374 177.260 175.900 -0.023 0.000 1.169 90 Y CA -0.314 57.724 58.100 -0.104 0.000 1.285 90 Y CB -0.317 38.047 38.460 -0.160 0.000 1.078 90 Y HN 0.330 nan 8.280 nan 0.000 0.523 91 G N -0.152 108.699 108.800 0.084 0.000 3.439 91 G HA2 0.354 4.315 3.960 0.001 0.000 0.686 91 G HA3 0.354 4.315 3.960 0.001 0.000 0.686 91 G C 0.404 175.380 174.900 0.127 0.000 1.075 91 G CA -0.465 44.687 45.100 0.087 0.000 0.926 91 G HN 0.977 nan 8.290 nan 0.000 0.485 92 G N 1.776 110.643 108.800 0.113 0.000 2.550 92 G HA2 0.005 3.965 3.960 0.001 0.000 0.277 92 G HA3 0.005 3.965 3.960 0.001 0.000 0.277 92 G C 0.522 175.533 174.900 0.186 0.000 1.190 92 G CA 1.076 46.247 45.100 0.118 0.000 0.971 92 G HN 1.631 nan 8.290 nan 0.000 0.559 93 M N 0.489 120.200 119.600 0.184 0.000 2.573 93 M HA 0.734 5.214 4.480 0.001 0.000 0.309 93 M C -0.019 176.477 176.300 0.327 0.000 1.202 93 M CA -0.575 54.865 55.300 0.234 0.000 0.975 93 M CB 1.739 34.399 32.600 0.100 0.000 1.600 93 M HN 0.688 nan 8.290 nan 0.000 0.479 94 F N -2.059 117.950 119.950 0.098 0.000 2.611 94 F HA 0.689 5.217 4.527 0.001 0.000 0.324 94 F C -0.795 175.016 175.800 0.019 0.000 1.061 94 F CA -1.586 56.448 58.000 0.057 0.000 0.954 94 F CB 0.389 39.438 39.000 0.082 0.000 1.301 94 F HN 0.353 nan 8.300 nan 0.000 0.482 95 D N 0.815 121.240 120.400 0.043 0.000 2.368 95 D HA 0.083 4.724 4.640 0.001 0.000 0.240 95 D C -0.618 175.577 176.300 -0.175 0.000 1.169 95 D CA 0.183 54.142 54.000 -0.070 0.000 0.906 95 D CB 0.426 41.215 40.800 -0.019 0.000 1.187 95 D HN 0.422 nan 8.370 nan 0.000 0.435 96 D N 1.270 121.559 120.400 -0.186 0.000 2.382 96 D HA -0.058 4.583 4.640 0.001 0.000 0.259 96 D C 1.102 177.214 176.300 -0.313 0.000 1.224 96 D CA 0.250 54.074 54.000 -0.293 0.000 0.894 96 D CB 0.943 41.562 40.800 -0.302 0.000 1.127 96 D HN 0.482 nan 8.370 nan 0.000 0.487 97 E N 2.075 122.123 120.200 -0.254 0.000 2.072 97 E HA -0.150 4.200 4.350 0.001 0.000 0.190 97 E C -0.278 176.183 176.600 -0.231 0.000 0.982 97 E CA 0.863 57.166 56.400 -0.160 0.000 0.803 97 E CB 0.437 30.122 29.700 -0.026 0.000 0.755 97 E HN 0.586 nan 8.360 nan 0.000 0.453 98 E N -2.153 117.823 120.200 -0.372 0.000 2.388 98 E HA 0.214 4.564 4.350 0.001 0.000 0.281 98 E C -1.190 175.172 176.600 -0.396 0.000 1.046 98 E CA -0.604 55.616 56.400 -0.300 0.000 0.825 98 E CB 0.076 29.725 29.700 -0.085 0.000 1.243 98 E HN -0.017 nan 8.360 nan 0.000 0.438 99 F N 1.262 121.235 119.950 0.037 0.000 2.764 99 F HA 0.311 4.838 4.527 0.001 0.000 0.310 99 F C 0.980 176.797 175.800 0.029 0.000 1.124 99 F CA -0.628 57.395 58.000 0.039 0.000 1.252 99 F CB 0.731 39.757 39.000 0.043 0.000 1.010 99 F HN 0.440 nan 8.300 nan 0.000 0.518 100 V N -0.135 119.868 119.914 0.148 0.000 2.283 100 V HA -0.143 3.978 4.120 0.001 0.000 0.243 100 V C 1.461 177.594 176.094 0.065 0.000 1.039 100 V CA 1.199 63.556 62.300 0.095 0.000 1.016 100 V CB -0.176 31.686 31.823 0.065 0.000 0.650 100 V HN 0.268 nan 8.190 nan 0.000 0.449 101 M N 0.661 120.281 119.600 0.033 0.000 2.200 101 M HA 0.224 4.705 4.480 0.001 0.000 0.355 101 M C -0.145 176.118 176.300 -0.062 0.000 1.283 101 M CA 0.629 55.899 55.300 -0.050 0.000 1.124 101 M CB 0.323 32.847 32.600 -0.127 0.000 1.625 101 M HN 0.168 nan 8.290 nan 0.000 0.463 102 K N 2.129 122.473 120.400 -0.093 0.000 2.313 102 K HA 0.343 4.664 4.320 0.001 0.000 0.235 102 K C -1.059 175.437 176.600 -0.172 0.000 1.035 102 K CA -0.935 55.309 56.287 -0.071 0.000 0.868 102 K CB 1.158 33.678 32.500 0.034 0.000 1.232 102 K HN 0.609 nan 8.250 nan 0.000 0.459 103 H N 1.229 120.282 119.070 -0.029 0.000 2.640 103 H HA 0.013 4.570 4.556 0.001 0.000 0.220 103 H C -0.050 175.256 175.328 -0.035 0.000 1.852 103 H CA -0.175 55.840 56.048 -0.055 0.000 1.275 103 H CB -0.323 29.418 29.762 -0.035 0.000 1.675 103 H HN 0.534 nan 8.280 nan 0.000 0.523 104 D N -0.684 119.735 120.400 0.031 0.000 2.350 104 D HA -0.017 4.624 4.640 0.001 0.000 0.213 104 D C 0.281 176.589 176.300 0.015 0.000 1.031 104 D CA 0.224 54.241 54.000 0.029 0.000 0.861 104 D CB 0.648 41.457 40.800 0.014 0.000 0.926 104 D HN 0.474 nan 8.370 nan 0.000 0.520 105 E N -0.477 119.717 120.200 -0.009 0.000 2.429 105 E HA 0.462 4.812 4.350 0.001 0.000 0.276 105 E C -2.788 173.783 176.600 -0.048 0.000 0.953 105 E CA -2.242 54.153 56.400 -0.009 0.000 0.787 105 E CB 2.439 32.140 29.700 0.002 0.000 1.307 105 E HN -0.098 nan 8.360 nan 0.000 0.458 106 P HA 0.205 nan 4.420 nan 0.000 0.276 106 P C -0.788 176.439 177.300 -0.122 0.000 1.252 106 P CA -0.180 62.778 63.100 -0.236 0.000 0.802 106 P CB 0.206 31.746 31.700 -0.266 0.000 1.035 107 F N -3.414 116.471 119.950 -0.108 0.000 2.988 107 F HA -0.193 4.334 4.527 0.001 0.000 0.287 107 F C 0.696 176.395 175.800 -0.169 0.000 0.781 107 F CA 0.271 58.202 58.000 -0.116 0.000 1.221 107 F CB -2.714 36.241 39.000 -0.076 0.000 1.392 107 F HN 0.025 nan 8.300 nan 0.000 0.425 108 V N -1.855 117.976 119.914 -0.139 0.000 2.834 108 V HA 0.729 4.850 4.120 0.001 0.000 0.301 108 V C 0.453 176.326 176.094 -0.369 0.000 1.066 108 V CA -1.065 61.073 62.300 -0.270 0.000 1.052 108 V CB 1.784 33.402 31.823 -0.340 0.000 1.021 108 V HN 0.020 nan 8.190 nan 0.000 0.480 109 V N 3.378 122.960 119.914 -0.554 0.000 2.370 109 V HA 0.619 4.740 4.120 0.001 0.000 0.279 109 V C 0.301 175.824 176.094 -0.952 0.000 1.029 109 V CA 0.131 61.998 62.300 -0.721 0.000 0.870 109 V CB 0.849 32.103 31.823 -0.948 0.000 0.984 109 V HN 1.120 nan 8.190 nan 0.000 0.451 110 S N 4.753 120.017 115.700 -0.727 0.000 2.568 110 S HA 0.709 5.179 4.470 0.001 0.000 0.293 110 S C -0.569 174.029 174.600 -0.004 0.000 1.089 110 S CA -0.811 57.096 58.200 -0.489 0.000 0.945 110 S CB 1.483 64.204 63.200 -0.798 0.000 1.077 110 S HN 0.563 nan 8.310 nan 0.000 0.485 111 M N 3.302 123.153 119.600 0.418 0.000 2.162 111 M HA 0.377 4.858 4.480 0.001 0.000 0.356 111 M C 0.431 177.147 176.300 0.694 0.000 1.303 111 M CA -0.437 55.179 55.300 0.528 0.000 1.116 111 M CB 0.217 33.022 32.600 0.342 0.000 1.632 111 M HN 0.764 nan 8.290 nan 0.000 0.469 112 A N 5.636 128.861 122.820 0.676 0.000 2.371 112 A HA 0.583 4.904 4.320 0.001 0.000 0.257 112 A C 0.260 178.097 177.584 0.420 0.000 1.089 112 A CA -0.395 52.009 52.037 0.611 0.000 0.794 112 A CB 0.331 19.582 19.000 0.417 0.000 1.029 112 A HN 1.006 nan 8.150 nan 0.000 0.488 113 N N -0.111 118.807 118.700 0.365 0.000 3.039 113 N HA 0.391 5.131 4.740 0.001 0.000 0.257 113 N C -1.424 174.153 175.510 0.112 0.000 1.497 113 N CA -0.897 52.258 53.050 0.174 0.000 0.861 113 N CB 1.278 39.811 38.487 0.077 0.000 1.479 113 N HN 0.423 nan 8.380 nan 0.000 0.547 114 K N 0.203 120.634 120.400 0.052 0.000 3.202 114 K HA 0.385 4.705 4.320 0.001 0.000 0.206 114 K C -0.312 176.293 176.600 0.008 0.000 1.142 114 K CA -0.267 56.038 56.287 0.031 0.000 0.979 114 K CB 0.838 33.354 32.500 0.027 0.000 0.863 114 K HN 0.862 nan 8.250 nan 0.000 0.479 115 G N 1.681 110.475 108.800 -0.010 0.000 2.408 115 G HA2 -0.131 3.830 3.960 0.001 0.000 0.682 115 G HA3 -0.131 3.830 3.960 0.001 0.000 0.682 115 G C -3.140 171.747 174.900 -0.022 0.000 1.303 115 G CA -1.358 43.731 45.100 -0.019 0.000 0.966 115 G HN -0.067 nan 8.290 nan 0.000 0.560 116 P HA 0.196 nan 4.420 nan 0.000 0.265 116 P C 0.179 177.478 177.300 -0.001 0.000 1.193 116 P CA 0.492 63.600 63.100 0.012 0.000 0.765 116 P CB 0.164 31.878 31.700 0.022 0.000 0.823 117 N N 0.250 118.942 118.700 -0.014 0.000 2.727 117 N HA -0.144 4.596 4.740 0.001 0.000 0.249 117 N C -0.169 175.307 175.510 -0.057 0.000 1.048 117 N CA 1.549 54.569 53.050 -0.051 0.000 0.714 117 N CB -1.991 36.483 38.487 -0.022 0.000 0.959 117 N HN 0.576 nan 8.380 nan 0.000 0.544 118 T N -3.636 110.878 114.554 -0.066 0.000 3.374 118 T HA 0.176 4.527 4.350 0.001 0.000 0.267 118 T C 0.096 174.757 174.700 -0.064 0.000 0.996 118 T CA -0.691 61.385 62.100 -0.039 0.000 0.977 118 T CB 0.272 69.137 68.868 -0.004 0.000 1.149 118 T HN 0.032 nan 8.240 nan 0.000 0.517 119 N N 1.290 119.857 118.700 -0.222 0.000 2.470 119 N HA 0.414 5.155 4.740 0.001 0.000 0.268 119 N C 0.740 176.204 175.510 -0.077 0.000 1.136 119 N CA 0.207 53.064 53.050 -0.321 0.000 0.961 119 N CB 1.805 39.678 38.487 -1.024 0.000 1.067 119 N HN 0.593 nan 8.380 nan 0.000 0.468 120 G N 0.571 109.454 108.800 0.139 0.000 2.667 120 G HA2 0.056 4.017 3.960 0.001 0.000 0.209 120 G HA3 0.056 4.017 3.960 0.001 0.000 0.209 120 G C 0.669 175.791 174.900 0.370 0.000 1.963 120 G CA 0.064 45.322 45.100 0.263 0.000 0.728 120 G HN 0.528 nan 8.290 nan 0.000 0.807 121 S N -1.018 114.874 115.700 0.320 0.000 2.589 121 S HA 0.278 4.749 4.470 0.001 0.000 0.235 121 S C 0.657 175.631 174.600 0.624 0.000 1.051 121 S CA -0.143 58.340 58.200 0.472 0.000 0.978 121 S CB 0.198 63.695 63.200 0.494 0.000 0.929 121 S HN 0.377 nan 8.310 nan 0.000 0.523 122 Q N 1.346 121.402 119.800 0.427 0.000 2.332 122 Q HA 0.508 4.849 4.340 0.001 0.000 0.263 122 Q C -0.858 175.465 176.000 0.538 0.000 0.979 122 Q CA -0.056 55.983 55.803 0.394 0.000 0.885 122 Q CB 0.563 29.446 28.738 0.243 0.000 1.218 122 Q HN 0.650 nan 8.270 nan 0.000 0.405 123 F N 0.224 120.399 119.950 0.375 0.000 2.643 123 F HA 0.776 5.303 4.527 0.001 0.000 0.314 123 F C -1.426 174.610 175.800 0.394 0.000 1.096 123 F CA -1.765 56.480 58.000 0.409 0.000 0.953 123 F CB 1.063 40.356 39.000 0.487 0.000 1.345 123 F HN 0.399 nan 8.300 nan 0.000 0.468 124 F N 0.127 120.208 119.950 0.218 0.000 2.599 124 F HA 0.856 5.384 4.527 0.001 0.000 0.311 124 F C -1.832 174.049 175.800 0.135 0.000 1.076 124 F CA -1.986 56.047 58.000 0.055 0.000 0.937 124 F CB 1.528 40.512 39.000 -0.027 0.000 1.282 124 F HN 0.489 nan 8.300 nan 0.000 0.460 125 I N 2.760 123.420 120.570 0.151 0.000 2.389 125 I HA 0.360 4.530 4.170 0.001 0.000 0.288 125 I C 0.064 176.131 176.117 -0.082 0.000 0.999 125 I CA -0.739 60.559 61.300 -0.002 0.000 1.129 125 I CB 2.224 40.289 38.000 0.108 0.000 1.288 125 I HN 0.893 nan 8.210 nan 0.000 0.444 126 T N 0.603 115.025 114.554 -0.219 0.000 2.849 126 T HA 0.299 4.649 4.350 0.001 0.000 0.284 126 T C 0.743 175.082 174.700 -0.601 0.000 1.004 126 T CA -0.252 61.595 62.100 -0.420 0.000 1.021 126 T CB 1.418 70.010 68.868 -0.460 0.000 1.013 126 T HN 0.727 nan 8.240 nan 0.000 0.527 127 T N -2.436 111.719 114.554 -0.665 0.000 3.231 127 T HA 0.416 4.767 4.350 0.001 0.000 0.292 127 T C 0.001 174.394 174.700 -0.512 0.000 1.001 127 T CA -0.458 61.146 62.100 -0.826 0.000 0.920 127 T CB -0.150 68.400 68.868 -0.530 0.000 1.140 127 T HN 0.798 nan 8.240 nan 0.000 0.525 128 T N 2.052 116.357 114.554 -0.415 0.000 2.885 128 T HA 0.522 4.873 4.350 0.001 0.000 0.322 128 T C -3.203 171.408 174.700 -0.147 0.000 1.387 128 T CA -1.214 60.770 62.100 -0.194 0.000 1.041 128 T CB 1.982 70.821 68.868 -0.049 0.000 1.287 128 T HN -0.217 nan 8.240 nan 0.000 0.491 129 P HA 0.470 nan 4.420 nan 0.000 0.269 129 P C -0.966 176.399 177.300 0.110 0.000 1.215 129 P CA -0.283 62.833 63.100 0.027 0.000 0.780 129 P CB 0.392 32.122 31.700 0.050 0.000 0.898 130 A N 3.762 126.660 122.820 0.131 0.000 3.453 130 A HA 0.310 4.630 4.320 0.001 0.000 0.262 130 A C -1.756 175.832 177.584 0.006 0.000 1.026 130 A CA -0.694 51.440 52.037 0.163 0.000 0.938 130 A CB 0.232 19.310 19.000 0.129 0.000 1.246 130 A HN 0.338 nan 8.150 nan 0.000 0.546 131 P HA -0.229 nan 4.420 nan 0.000 0.223 131 P C 1.033 178.361 177.300 0.046 0.000 1.144 131 P CA 1.434 64.591 63.100 0.095 0.000 0.783 131 P CB -0.334 31.430 31.700 0.107 0.000 0.771 132 H N -0.667 118.404 119.070 0.003 0.000 2.546 132 H HA 0.078 4.635 4.556 0.001 0.000 0.277 132 H C 1.558 176.862 175.328 -0.039 0.000 1.004 132 H CA 0.388 56.422 56.048 -0.023 0.000 1.231 132 H CB -0.999 28.741 29.762 -0.037 0.000 1.382 132 H HN 0.207 nan 8.280 nan 0.000 0.580 133 L N 0.634 121.547 121.223 -0.517 0.000 2.592 133 L HA 0.080 4.420 4.340 0.001 0.000 0.227 133 L C 0.128 176.937 176.870 -0.101 0.000 1.127 133 L CA -0.254 54.353 54.840 -0.387 0.000 0.884 133 L CB -0.187 41.439 42.059 -0.721 0.000 1.065 133 L HN 0.038 nan 8.230 nan 0.000 0.457 134 N N 1.476 120.170 118.700 -0.009 0.000 2.441 134 N HA -0.017 4.723 4.740 0.001 0.000 0.251 134 N C 0.529 175.934 175.510 -0.175 0.000 1.242 134 N CA 0.326 53.424 53.050 0.079 0.000 0.898 134 N CB 0.180 38.713 38.487 0.077 0.000 1.100 134 N HN 0.087 nan 8.380 nan 0.000 0.443 135 N N -0.015 118.397 118.700 -0.480 0.000 2.800 135 N HA -0.202 4.539 4.740 0.001 0.000 0.250 135 N C 0.233 175.015 175.510 -1.214 0.000 1.078 135 N CA 0.865 53.171 53.050 -1.241 0.000 0.804 135 N CB -1.058 37.094 38.487 -0.559 0.000 1.135 135 N HN 0.602 nan 8.380 nan 0.000 0.565 136 I N -1.651 118.534 120.570 -0.642 0.000 4.193 136 I HA 0.061 4.231 4.170 0.001 0.000 0.287 136 I C 0.141 176.193 176.117 -0.108 0.000 1.175 136 I CA 0.092 61.208 61.300 -0.306 0.000 1.320 136 I CB 0.308 38.201 38.000 -0.178 0.000 1.523 136 I HN 0.019 nan 8.210 nan 0.000 0.450 137 H N 2.295 121.554 119.070 0.315 0.000 2.505 137 H HA 0.413 4.969 4.556 0.001 0.000 0.338 137 H C -0.697 174.952 175.328 0.535 0.000 1.057 137 H CA -0.526 55.806 56.048 0.474 0.000 1.202 137 H CB 2.656 32.759 29.762 0.570 0.000 1.466 137 H HN -0.191 nan 8.280 nan 0.000 0.499 138 V N 4.655 124.863 119.914 0.490 0.000 2.470 138 V HA -0.004 4.117 4.120 0.001 0.000 0.276 138 V C 0.563 176.814 176.094 0.261 0.000 1.040 138 V CA -0.327 62.157 62.300 0.307 0.000 1.008 138 V CB 0.762 32.651 31.823 0.109 0.000 0.990 138 V HN 0.413 nan 8.190 nan 0.000 0.477 139 V N 7.084 127.039 119.914 0.067 0.000 2.432 139 V HA 0.326 4.447 4.120 0.001 0.000 0.275 139 V C 0.411 176.466 176.094 -0.066 0.000 1.043 139 V CA -0.031 62.153 62.300 -0.193 0.000 0.925 139 V CB 0.903 32.445 31.823 -0.467 0.000 0.985 139 V HN 0.926 nan 8.190 nan 0.000 0.466 140 F N 1.796 121.614 119.950 -0.219 0.000 2.856 140 F HA 0.819 5.346 4.527 0.001 0.000 0.338 140 F C 0.537 176.231 175.800 -0.176 0.000 1.100 140 F CA -0.093 57.816 58.000 -0.151 0.000 1.150 140 F CB 0.164 39.124 39.000 -0.066 0.000 1.101 140 F HN 0.550 nan 8.300 nan 0.000 0.548 141 G N 0.518 108.870 108.800 -0.747 0.000 2.606 141 G HA2 0.627 4.588 3.960 0.001 0.000 0.300 141 G HA3 0.627 4.588 3.960 0.001 0.000 0.300 141 G C -2.006 172.598 174.900 -0.494 0.000 1.360 141 G CA -1.116 43.685 45.100 -0.499 0.000 0.783 141 G HN 0.068 nan 8.290 nan 0.000 0.484 142 K N -0.619 119.648 120.400 -0.222 0.000 2.502 142 K HA 0.564 4.884 4.320 0.001 0.000 0.257 142 K C -1.124 175.452 176.600 -0.039 0.000 0.938 142 K CA -0.821 55.385 56.287 -0.135 0.000 0.819 142 K CB 3.143 35.612 32.500 -0.052 0.000 1.333 142 K HN 0.292 nan 8.250 nan 0.000 0.434 143 V N 2.827 122.739 119.914 -0.003 0.000 2.488 143 V HA 0.022 4.143 4.120 0.001 0.000 0.277 143 V C 1.019 177.099 176.094 -0.023 0.000 1.046 143 V CA -0.096 62.208 62.300 0.006 0.000 0.986 143 V CB 0.997 32.838 31.823 0.030 0.000 0.989 143 V HN 0.745 nan 8.190 nan 0.000 0.475 144 V N 1.603 121.510 119.914 -0.012 0.000 3.661 144 V HA 0.430 4.550 4.120 0.001 0.000 0.271 144 V C 0.566 176.632 176.094 -0.047 0.000 1.315 144 V CA 0.639 62.927 62.300 -0.019 0.000 1.072 144 V CB 0.486 32.318 31.823 0.015 0.000 0.830 144 V HN 0.745 nan 8.190 nan 0.000 0.443 145 S N -0.631 115.038 115.700 -0.052 0.000 2.547 145 S HA 0.606 5.076 4.470 0.001 0.000 0.270 145 S C 0.440 175.001 174.600 -0.064 0.000 1.150 145 S CA 0.709 58.874 58.200 -0.059 0.000 0.850 145 S CB 1.230 64.418 63.200 -0.020 0.000 1.118 145 S HN 2.065 nan 8.310 nan 0.000 0.461 146 G N 2.666 111.419 108.800 -0.079 0.000 2.147 146 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 146 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 146 G C 0.468 175.294 174.900 -0.122 0.000 1.005 146 G CA 0.897 45.959 45.100 -0.064 0.000 0.713 146 G HN 0.762 nan 8.290 nan 0.000 0.515 147 Q N 0.325 119.957 119.800 -0.280 0.000 2.181 147 Q HA -0.054 4.286 4.340 0.001 0.000 0.205 147 Q C 2.503 178.359 176.000 -0.240 0.000 0.980 147 Q CA 1.886 57.345 55.803 -0.573 0.000 0.862 147 Q CB -0.130 27.887 28.738 -1.202 0.000 0.905 147 Q HN 0.825 nan 8.270 nan 0.000 0.429 148 E N 0.184 120.300 120.200 -0.140 0.000 2.204 148 E HA -0.118 4.233 4.350 0.001 0.000 0.194 148 E C 1.755 178.362 176.600 0.011 0.000 0.989 148 E CA 1.189 57.572 56.400 -0.030 0.000 0.824 148 E CB -0.338 29.343 29.700 -0.032 0.000 0.756 148 E HN 0.278 nan 8.360 nan 0.000 0.477 149 V N 1.470 121.381 119.914 -0.005 0.000 2.379 149 V HA -0.189 3.931 4.120 0.001 0.000 0.245 149 V C 2.731 178.822 176.094 -0.005 0.000 1.044 149 V CA 1.361 63.663 62.300 0.004 0.000 1.036 149 V CB -0.357 31.473 31.823 0.011 0.000 0.664 149 V HN 0.100 nan 8.190 nan 0.000 0.453 150 V N 0.727 120.654 119.914 0.022 0.000 2.295 150 V HA -0.286 3.834 4.120 0.001 0.000 0.246 150 V C 2.864 178.999 176.094 0.068 0.000 1.049 150 V CA 2.711 65.031 62.300 0.033 0.000 1.024 150 V CB -1.078 30.880 31.823 0.226 0.000 0.648 150 V HN 0.778 nan 8.190 nan 0.000 0.447 151 T N -1.025 113.640 114.554 0.185 0.000 2.867 151 T HA -0.253 4.097 4.350 0.001 0.000 0.268 151 T C 1.914 176.749 174.700 0.225 0.000 1.057 151 T CA 1.897 64.140 62.100 0.238 0.000 1.136 151 T CB -0.252 68.812 68.868 0.327 0.000 0.874 151 T HN 0.499 nan 8.240 nan 0.000 0.466 152 K N 0.246 120.720 120.400 0.122 0.000 2.057 152 K HA 0.014 4.335 4.320 0.001 0.000 0.207 152 K C 2.260 178.897 176.600 0.061 0.000 1.049 152 K CA 1.520 57.866 56.287 0.098 0.000 0.931 152 K CB -0.338 32.192 32.500 0.051 0.000 0.714 152 K HN 0.481 nan 8.250 nan 0.000 0.440 153 I N 0.947 121.508 120.570 -0.016 0.000 2.252 153 I HA -0.228 3.942 4.170 0.001 0.000 0.245 153 I C 2.490 178.548 176.117 -0.100 0.000 1.102 153 I CA 1.256 62.506 61.300 -0.083 0.000 1.385 153 I CB -0.229 37.627 38.000 -0.240 0.000 1.064 153 I HN 0.347 nan 8.210 nan 0.000 0.414 154 E N 0.477 120.598 120.200 -0.131 0.000 2.110 154 E HA -0.231 4.120 4.350 0.001 0.000 0.193 154 E C 1.402 177.747 176.600 -0.425 0.000 0.988 154 E CA 1.369 57.599 56.400 -0.284 0.000 0.804 154 E CB 0.041 29.519 29.700 -0.369 0.000 0.745 154 E HN 0.534 nan 8.360 nan 0.000 0.458 155 Y N 0.202 120.493 120.300 -0.014 0.000 2.470 155 Y HA 0.208 4.758 4.550 0.001 0.000 0.284 155 Y C 0.366 176.265 175.900 -0.002 0.000 1.188 155 Y CA -0.237 57.861 58.100 -0.004 0.000 1.269 155 Y CB 0.206 38.667 38.460 0.001 0.000 1.094 155 Y HN -0.045 nan 8.280 nan 0.000 0.518 156 L N 1.087 122.339 121.223 0.049 0.000 2.461 156 L HA 0.044 4.385 4.340 0.001 0.000 0.272 156 L C 0.733 177.621 176.870 0.030 0.000 1.197 156 L CA -0.153 54.713 54.840 0.043 0.000 0.836 156 L CB 0.541 42.613 42.059 0.023 0.000 1.105 156 L HN 0.080 nan 8.230 nan 0.000 0.477 157 K N 1.553 121.974 120.400 0.036 0.000 2.401 157 K HA 0.137 4.457 4.320 0.001 0.000 0.278 157 K C -0.169 176.442 176.600 0.018 0.000 1.018 157 K CA -0.172 56.132 56.287 0.028 0.000 0.981 157 K CB 0.649 33.166 32.500 0.029 0.000 0.933 157 K HN 0.757 nan 8.250 nan 0.000 0.477 158 T N 0.415 114.975 114.554 0.011 0.000 2.926 158 T HA 0.368 4.719 4.350 0.001 0.000 0.289 158 T C -0.233 174.472 174.700 0.009 0.000 1.054 158 T CA -1.116 60.989 62.100 0.007 0.000 1.015 158 T CB 1.139 70.003 68.868 -0.005 0.000 1.167 158 T HN 0.725 nan 8.240 nan 0.000 0.526 159 N N -0.363 118.343 118.700 0.010 0.000 2.476 159 N HA 0.238 4.979 4.740 0.001 0.000 0.287 159 N C 1.407 176.919 175.510 0.004 0.000 1.262 159 N CA -0.238 52.817 53.050 0.009 0.000 0.980 159 N CB 0.101 38.595 38.487 0.012 0.000 1.163 159 N HN 0.739 nan 8.380 nan 0.000 0.592 160 S N -1.362 114.340 115.700 0.002 0.000 2.465 160 S HA -0.139 4.332 4.470 0.001 0.000 0.241 160 S C 0.769 175.367 174.600 -0.004 0.000 1.000 160 S CA 0.858 59.057 58.200 -0.002 0.000 0.964 160 S CB -0.502 62.697 63.200 -0.002 0.000 0.763 160 S HN 0.636 nan 8.310 nan 0.000 0.512 161 K N 0.990 121.390 120.400 0.002 0.000 2.437 161 K HA 0.268 4.589 4.320 0.001 0.000 0.205 161 K C -0.200 176.403 176.600 0.005 0.000 1.026 161 K CA -0.096 56.194 56.287 0.004 0.000 1.153 161 K CB 0.094 32.601 32.500 0.012 0.000 0.863 161 K HN 0.218 nan 8.250 nan 0.000 0.502 162 N N 1.258 119.956 118.700 -0.004 0.000 2.782 162 N HA -0.221 4.519 4.740 0.001 0.000 0.251 162 N C -0.386 175.122 175.510 -0.004 0.000 1.101 162 N CA 0.824 53.866 53.050 -0.013 0.000 0.764 162 N CB -0.925 37.545 38.487 -0.028 0.000 1.122 162 N HN 0.363 nan 8.380 nan 0.000 0.561 163 R N 1.287 121.797 120.500 0.016 0.000 2.254 163 R HA 0.315 4.655 4.340 0.001 0.000 0.318 163 R C -2.517 173.800 176.300 0.028 0.000 1.031 163 R CA -1.340 54.781 56.100 0.035 0.000 0.905 163 R CB 0.948 31.279 30.300 0.051 0.000 1.050 163 R HN -0.201 nan 8.270 nan 0.000 0.456 164 P HA -0.053 nan 4.420 nan 0.000 0.265 164 P C 0.334 177.656 177.300 0.037 0.000 1.193 164 P CA 0.250 63.369 63.100 0.031 0.000 0.765 164 P CB 0.589 32.316 31.700 0.044 0.000 0.823 165 L N 1.576 122.817 121.223 0.030 0.000 2.141 165 L HA -0.056 4.285 4.340 0.001 0.000 0.209 165 L C 1.331 178.222 176.870 0.035 0.000 1.094 165 L CA 0.813 55.671 54.840 0.030 0.000 0.763 165 L CB -0.598 41.476 42.059 0.025 0.000 0.908 165 L HN 0.394 nan 8.230 nan 0.000 0.437 166 A N -0.180 122.663 122.820 0.038 0.000 2.322 166 A HA 0.141 4.461 4.320 0.001 0.000 0.269 166 A C -0.474 177.143 177.584 0.055 0.000 1.094 166 A CA -0.372 51.691 52.037 0.043 0.000 0.807 166 A CB 0.318 19.344 19.000 0.043 0.000 1.047 166 A HN 0.083 nan 8.150 nan 0.000 0.487 167 D N 1.227 121.661 120.400 0.056 0.000 2.393 167 D HA 0.375 5.015 4.640 0.001 0.000 0.232 167 D C -0.711 175.640 176.300 0.085 0.000 1.192 167 D CA 0.206 54.245 54.000 0.066 0.000 0.882 167 D CB 0.419 41.252 40.800 0.055 0.000 1.038 167 D HN 0.107 nan 8.370 nan 0.000 0.499 168 V N 4.913 124.894 119.914 0.113 0.000 2.320 168 V HA 0.274 4.395 4.120 0.001 0.000 0.265 168 V C 0.248 176.453 176.094 0.184 0.000 1.048 168 V CA -0.676 61.720 62.300 0.161 0.000 0.865 168 V CB 1.120 33.066 31.823 0.204 0.000 1.043 168 V HN 0.262 nan 8.190 nan 0.000 0.474 169 V N 6.048 126.054 119.914 0.152 0.000 2.581 169 V HA 0.460 4.581 4.120 0.001 0.000 0.303 169 V C 0.150 176.326 176.094 0.138 0.000 1.041 169 V CA -0.656 61.716 62.300 0.120 0.000 0.907 169 V CB 2.374 34.245 31.823 0.080 0.000 0.994 169 V HN 0.664 nan 8.190 nan 0.000 0.442 170 I N 4.787 125.415 120.570 0.097 0.000 2.293 170 I HA 0.049 4.219 4.170 0.001 0.000 0.299 170 I C 1.152 177.308 176.117 0.065 0.000 1.153 170 I CA -0.011 61.348 61.300 0.099 0.000 1.302 170 I CB 0.819 38.840 38.000 0.034 0.000 1.460 170 I HN 0.634 nan 8.210 nan 0.000 0.552 171 L N 6.982 128.260 121.223 0.092 0.000 2.017 171 L HA -0.002 4.339 4.340 0.001 0.000 0.208 171 L C 0.555 177.470 176.870 0.075 0.000 1.073 171 L CA 1.917 56.803 54.840 0.077 0.000 0.745 171 L CB -0.186 41.926 42.059 0.089 0.000 0.894 171 L HN 0.553 nan 8.230 nan 0.000 0.432 172 N N -1.434 117.339 118.700 0.122 0.000 2.405 172 N HA 0.577 5.317 4.740 0.001 0.000 0.285 172 N C -1.341 174.215 175.510 0.077 0.000 1.262 172 N CA 0.100 53.242 53.050 0.154 0.000 0.773 172 N CB 1.843 40.521 38.487 0.320 0.000 1.490 172 N HN 0.327 nan 8.380 nan 0.000 0.486 173 C N -1.986 117.236 119.300 -0.130 0.000 3.284 173 C HA 0.994 5.454 4.460 0.001 0.000 0.338 173 C C 0.267 174.781 174.990 -0.794 0.000 1.237 173 C CA -0.621 58.048 59.018 -0.581 0.000 1.276 173 C CB 1.170 28.750 27.740 -0.267 0.000 1.601 173 C HN 0.928 nan 8.230 nan 0.000 0.494 174 G N 1.209 109.235 108.800 -1.290 0.000 2.335 174 G HA2 0.596 4.556 3.960 0.001 0.000 0.291 174 G HA3 0.596 4.556 3.960 0.001 0.000 0.291 174 G C -1.891 172.800 174.900 -0.349 0.000 1.261 174 G CA -0.104 44.628 45.100 -0.614 0.000 0.871 174 G HN 1.251 nan 8.290 nan 0.000 0.491 175 E N -0.472 119.766 120.200 0.064 0.000 2.221 175 E HA 0.781 5.131 4.350 0.001 0.000 0.268 175 E C -0.647 176.139 176.600 0.310 0.000 0.933 175 E CA -0.878 55.622 56.400 0.167 0.000 0.809 175 E CB 2.406 32.158 29.700 0.087 0.000 1.190 175 E HN 0.439 nan 8.360 nan 0.000 0.406 176 L N 0.775 122.149 121.223 0.252 0.000 2.426 176 L HA 0.659 4.999 4.340 0.001 0.000 0.260 176 L C -0.311 176.618 176.870 0.098 0.000 1.233 176 L CA -1.234 53.711 54.840 0.175 0.000 1.267 176 L CB 1.388 43.545 42.059 0.163 0.000 1.814 176 L HN 0.609 nan 8.230 nan 0.000 0.561 177 V N 0.000 119.951 119.914 0.062 0.000 2.409 177 V HA 0.000 4.121 4.120 0.001 0.000 0.244 177 V CA 0.000 62.322 62.300 0.037 0.000 1.235 177 V CB 0.000 31.845 31.823 0.037 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556