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 1hyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRTITVASGK GGTGKTTITA NLGVALAQLG HDVTIVDADI TMANLELILG DATA SEQUENCE MEGLPVTLQN VLAGEARIDE AIYVGPGGVK VVPAGVSLEG LRKANPEKLE DATA SEQUENCE DVLTQIMEST DILLLDAPAG LERSAVIAIA AAQELLLVVN PEISSITDGL DATA SEQUENCE KTKIVAERLG TKVLGVVVNR ITTLGIEMAK NEIEAILEAK VIGLIPEDPE DATA SEQUENCE VRRAAAYGKP VVLRSPNSPA ARAIVELANY IA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.092 176.094 -0.004 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.826 31.823 0.004 0.000 1.184 3 R N 1.744 122.240 120.500 -0.008 0.000 2.337 3 R HA 0.734 5.072 4.340 -0.003 0.000 0.319 3 R C -0.941 175.352 176.300 -0.012 0.000 0.954 3 R CA 0.439 56.530 56.100 -0.015 0.000 0.840 3 R CB 1.669 31.952 30.300 -0.029 0.000 1.164 3 R HN 0.476 nan 8.270 nan 0.000 0.472 4 T N 6.036 120.586 114.554 -0.008 0.000 2.772 4 T HA 0.473 4.821 4.350 -0.003 0.000 0.288 4 T C -0.178 174.519 174.700 -0.004 0.000 0.994 4 T CA -0.383 61.715 62.100 -0.004 0.000 0.951 4 T CB 0.497 69.365 68.868 -0.001 0.000 0.933 4 T HN 0.426 nan 8.240 nan 0.000 0.447 5 I N 2.476 123.044 120.570 -0.003 0.000 2.465 5 I HA 0.361 4.529 4.170 -0.003 0.000 0.291 5 I C 0.196 176.315 176.117 0.003 0.000 1.014 5 I CA -0.748 60.551 61.300 -0.000 0.000 1.093 5 I CB 2.219 40.218 38.000 -0.002 0.000 1.267 5 I HN 0.434 nan 8.210 nan 0.000 0.431 6 T N 5.290 119.846 114.554 0.004 0.000 2.795 6 T HA 0.443 4.791 4.350 -0.003 0.000 0.282 6 T C -0.251 174.452 174.700 0.005 0.000 0.980 6 T CA -0.415 61.688 62.100 0.004 0.000 1.012 6 T CB 1.691 70.562 68.868 0.004 0.000 0.936 6 T HN 0.176 nan 8.240 nan 0.000 0.457 7 V N 3.043 122.959 119.914 0.005 0.000 2.370 7 V HA 0.803 4.921 4.120 -0.003 0.000 0.279 7 V C 0.205 176.301 176.094 0.002 0.000 1.029 7 V CA -0.491 61.812 62.300 0.004 0.000 0.870 7 V CB 0.789 32.614 31.823 0.004 0.000 0.984 7 V HN 1.099 nan 8.190 nan 0.000 0.451 8 A N 4.202 127.023 122.820 0.001 0.000 2.569 8 A HA 1.040 5.358 4.320 -0.003 0.000 0.290 8 A C -0.357 177.226 177.584 -0.001 0.000 1.136 8 A CA -0.109 51.928 52.037 0.000 0.000 0.710 8 A CB 2.311 21.311 19.000 0.001 0.000 1.303 8 A HN 1.139 nan 8.150 nan 0.000 0.413 9 S N -1.408 114.291 115.700 -0.002 0.000 2.656 9 S HA 0.731 5.199 4.470 -0.003 0.000 0.273 9 S C 0.674 175.272 174.600 -0.003 0.000 1.168 9 S CA 0.030 58.228 58.200 -0.003 0.000 0.817 9 S CB 0.909 64.106 63.200 -0.004 0.000 1.146 9 S HN 1.812 nan 8.310 nan 0.000 0.475 10 G N 0.916 109.714 108.800 -0.004 0.000 2.658 10 G HA2 0.184 4.142 3.960 -0.003 0.000 0.217 10 G HA3 0.184 4.142 3.960 -0.003 0.000 0.217 10 G C 0.458 175.356 174.900 -0.004 0.000 1.319 10 G CA 0.132 45.230 45.100 -0.004 0.000 0.885 10 G HN 0.750 nan 8.290 nan 0.000 0.553 11 K N -0.470 119.928 120.400 -0.004 0.000 2.545 11 K HA 0.292 4.610 4.320 -0.003 0.000 0.269 11 K C 1.651 178.248 176.600 -0.005 0.000 1.071 11 K CA 0.230 56.514 56.287 -0.005 0.000 0.919 11 K CB -0.044 32.453 32.500 -0.005 0.000 1.169 11 K HN 0.229 nan 8.250 nan 0.000 0.493 12 G N -0.825 107.972 108.800 -0.005 0.000 2.939 12 G HA2 0.094 4.052 3.960 -0.003 0.000 0.216 12 G HA3 0.094 4.052 3.960 -0.003 0.000 0.216 12 G C 0.523 175.419 174.900 -0.007 0.000 1.125 12 G CA 0.113 45.209 45.100 -0.006 0.000 0.766 12 G HN 0.575 nan 8.290 nan 0.000 0.541 13 G N 0.846 109.642 108.800 -0.007 0.000 4.757 13 G HA2 0.358 4.316 3.960 -0.003 0.000 0.303 13 G HA3 0.358 4.316 3.960 -0.003 0.000 0.303 13 G C 1.012 175.907 174.900 -0.009 0.000 1.318 13 G CA 0.676 45.771 45.100 -0.009 0.000 1.020 13 G HN 0.222 nan 8.290 nan 0.000 0.589 14 T N -3.610 110.940 114.554 -0.008 0.000 3.054 14 T HA 0.326 4.674 4.350 -0.003 0.000 0.259 14 T C 1.874 176.569 174.700 -0.008 0.000 1.092 14 T CA 1.083 63.179 62.100 -0.008 0.000 1.121 14 T CB 0.237 69.101 68.868 -0.007 0.000 0.912 14 T HN 1.321 nan 8.240 nan 0.000 0.489 15 G N 2.406 111.201 108.800 -0.008 0.000 2.134 15 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.209 15 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.209 15 G C 0.747 175.644 174.900 -0.006 0.000 0.993 15 G CA 0.473 45.568 45.100 -0.008 0.000 0.669 15 G HN 0.763 nan 8.290 nan 0.000 0.519 16 K N -0.678 119.719 120.400 -0.006 0.000 2.074 16 K HA -0.112 4.206 4.320 -0.003 0.000 0.209 16 K C 2.021 178.619 176.600 -0.002 0.000 1.048 16 K CA 1.997 58.282 56.287 -0.004 0.000 0.926 16 K CB -0.720 31.778 32.500 -0.003 0.000 0.713 16 K HN 0.204 nan 8.250 nan 0.000 0.444 17 T N 1.008 115.560 114.554 -0.003 0.000 2.833 17 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 17 T C 1.792 176.492 174.700 -0.001 0.000 1.054 17 T CA 1.875 63.974 62.100 -0.002 0.000 1.135 17 T CB -0.433 68.432 68.868 -0.004 0.000 0.869 17 T HN 0.428 nan 8.240 nan 0.000 0.466 18 T N 1.791 116.343 114.554 -0.003 0.000 2.746 18 T HA -0.019 4.329 4.350 -0.003 0.000 0.267 18 T C 1.872 176.573 174.700 0.003 0.000 1.039 18 T CA 0.850 62.949 62.100 -0.001 0.000 1.142 18 T CB -0.311 68.555 68.868 -0.003 0.000 0.866 18 T HN 0.198 nan 8.240 nan 0.000 0.444 19 I N 1.391 121.962 120.570 0.002 0.000 2.252 19 I HA -0.130 4.038 4.170 -0.003 0.000 0.245 19 I C 2.666 178.787 176.117 0.007 0.000 1.102 19 I CA 1.356 62.658 61.300 0.004 0.000 1.385 19 I CB -0.921 37.080 38.000 0.001 0.000 1.064 19 I HN 0.216 nan 8.210 nan 0.000 0.414 20 T N 0.527 115.085 114.554 0.006 0.000 2.684 20 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 20 T C 2.071 176.778 174.700 0.012 0.000 1.036 20 T CA 1.610 63.715 62.100 0.008 0.000 1.148 20 T CB -0.596 68.277 68.868 0.007 0.000 0.863 20 T HN 0.438 nan 8.240 nan 0.000 0.436 21 A N 2.442 125.269 122.820 0.011 0.000 1.858 21 A HA -0.163 4.154 4.320 -0.003 0.000 0.216 21 A C 2.295 179.889 177.584 0.017 0.000 1.190 21 A CA 1.565 53.610 52.037 0.014 0.000 0.617 21 A CB -0.680 18.327 19.000 0.011 0.000 0.827 21 A HN 0.446 nan 8.150 nan 0.000 0.443 22 N N -0.479 118.231 118.700 0.016 0.000 2.270 22 N HA -0.105 4.633 4.740 -0.003 0.000 0.181 22 N C 1.662 177.185 175.510 0.022 0.000 1.016 22 N CA 1.327 54.388 53.050 0.019 0.000 0.870 22 N CB -0.302 38.195 38.487 0.016 0.000 0.979 22 N HN 0.396 nan 8.380 nan 0.000 0.431 23 L N 1.411 122.645 121.223 0.019 0.000 2.017 23 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 23 L C 2.196 179.080 176.870 0.023 0.000 1.073 23 L CA 1.783 56.635 54.840 0.021 0.000 0.745 23 L CB -1.116 40.952 42.059 0.016 0.000 0.894 23 L HN 0.074 nan 8.230 nan 0.000 0.432 24 G N -1.282 107.532 108.800 0.022 0.000 2.418 24 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.217 24 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.217 24 G C 1.514 176.435 174.900 0.036 0.000 1.158 24 G CA 1.056 46.172 45.100 0.027 0.000 0.771 24 G HN 0.343 nan 8.290 nan 0.000 0.545 25 V N 1.383 121.316 119.914 0.033 0.000 2.427 25 V HA -0.067 4.051 4.120 -0.003 0.000 0.248 25 V C 3.278 179.395 176.094 0.040 0.000 1.051 25 V CA 1.868 64.188 62.300 0.035 0.000 1.048 25 V CB -0.672 31.169 31.823 0.029 0.000 0.666 25 V HN 0.470 nan 8.190 nan 0.000 0.456 26 A N -0.319 122.524 122.820 0.039 0.000 1.898 26 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 26 A C 2.114 179.737 177.584 0.066 0.000 1.181 26 A CA 1.532 53.596 52.037 0.046 0.000 0.620 26 A CB -0.509 18.516 19.000 0.041 0.000 0.819 26 A HN 0.392 nan 8.150 nan 0.000 0.442 27 L N -0.346 120.918 121.223 0.068 0.000 2.046 27 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 27 L C 2.935 179.894 176.870 0.149 0.000 1.077 27 L CA 1.913 56.818 54.840 0.108 0.000 0.747 27 L CB -1.146 40.941 42.059 0.047 0.000 0.896 27 L HN 0.405 nan 8.230 nan 0.000 0.432 28 A N -1.641 121.236 122.820 0.094 0.000 1.930 28 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 28 A C 2.106 179.723 177.584 0.054 0.000 1.175 28 A CA 1.092 53.176 52.037 0.077 0.000 0.627 28 A CB -0.379 18.654 19.000 0.054 0.000 0.815 28 A HN 0.461 nan 8.150 nan 0.000 0.443 29 Q N -0.375 119.455 119.800 0.050 0.000 2.226 29 Q HA -0.033 4.305 4.340 -0.003 0.000 0.204 29 Q C 1.638 177.654 176.000 0.027 0.000 0.975 29 Q CA 0.904 56.727 55.803 0.033 0.000 0.866 29 Q CB -0.318 28.440 28.738 0.033 0.000 0.915 29 Q HN 0.713 nan 8.270 nan 0.000 0.440 30 L N -0.787 120.466 121.223 0.051 0.000 2.612 30 L HA 0.108 4.446 4.340 -0.003 0.000 0.230 30 L C 1.120 177.936 176.870 -0.090 0.000 1.140 30 L CA 0.471 55.327 54.840 0.028 0.000 0.896 30 L CB -0.112 42.028 42.059 0.135 0.000 1.065 30 L HN 0.327 nan 8.230 nan 0.000 0.447 31 G N -1.222 107.535 108.800 -0.070 0.000 2.175 31 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.244 31 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.244 31 G C 0.251 175.048 174.900 -0.171 0.000 0.982 31 G CA -0.423 44.598 45.100 -0.131 0.000 0.641 31 G HN 0.392 nan 8.290 nan 0.000 0.527 32 H N 0.937 120.010 119.070 0.005 0.000 2.652 32 H HA 0.352 4.910 4.556 0.003 0.000 0.349 32 H C -0.361 174.971 175.328 0.006 0.000 1.099 32 H CA 0.058 56.108 56.048 0.005 0.000 1.417 32 H CB 1.385 31.150 29.762 0.005 0.000 1.457 32 H HN 0.209 nan 8.280 nan 0.000 0.568 33 D N 3.305 123.781 120.400 0.127 0.000 2.338 33 D HA 0.137 4.775 4.640 -0.003 0.000 0.255 33 D C -0.744 175.602 176.300 0.076 0.000 1.237 33 D CA -0.133 53.911 54.000 0.073 0.000 0.883 33 D CB 0.210 41.040 40.800 0.049 0.000 1.087 33 D HN 0.106 nan 8.370 nan 0.000 0.485 34 V N 3.472 123.424 119.914 0.063 0.000 2.680 34 V HA 0.559 4.677 4.120 -0.003 0.000 0.309 34 V C 0.265 176.380 176.094 0.035 0.000 1.052 34 V CA -0.664 61.664 62.300 0.047 0.000 0.908 34 V CB 2.287 34.140 31.823 0.051 0.000 1.001 34 V HN 0.564 nan 8.190 nan 0.000 0.431 35 T N 5.114 119.684 114.554 0.027 0.000 2.921 35 T HA 0.662 5.010 4.350 -0.003 0.000 0.297 35 T C -0.690 174.025 174.700 0.025 0.000 1.013 35 T CA -0.228 61.888 62.100 0.027 0.000 0.990 35 T CB 1.341 70.222 68.868 0.021 0.000 1.023 35 T HN 0.402 nan 8.240 nan 0.000 0.447 36 I N 2.711 123.300 120.570 0.031 0.000 2.406 36 I HA 0.513 4.681 4.170 -0.003 0.000 0.290 36 I C -0.169 175.969 176.117 0.034 0.000 0.999 36 I CA -1.238 60.079 61.300 0.028 0.000 1.124 36 I CB 1.944 39.961 38.000 0.028 0.000 1.289 36 I HN 0.325 nan 8.210 nan 0.000 0.441 37 V N 5.161 125.092 119.914 0.027 0.000 2.328 37 V HA 0.328 4.446 4.120 -0.003 0.000 0.278 37 V C -0.419 175.691 176.094 0.026 0.000 1.021 37 V CA -0.294 62.024 62.300 0.031 0.000 0.838 37 V CB 1.384 33.222 31.823 0.024 0.000 0.999 37 V HN 0.759 nan 8.190 nan 0.000 0.447 38 D N 5.807 126.226 120.400 0.030 0.000 2.416 38 D HA 0.418 5.056 4.640 -0.003 0.000 0.240 38 D C 0.908 177.219 176.300 0.017 0.000 1.250 38 D CA 0.617 54.630 54.000 0.021 0.000 0.967 38 D CB 1.235 42.045 40.800 0.018 0.000 1.059 38 D HN 0.758 nan 8.370 nan 0.000 0.512 39 A N 3.702 126.530 122.820 0.013 0.000 2.275 39 A HA 0.041 4.359 4.320 -0.003 0.000 0.212 39 A C 0.918 178.506 177.584 0.007 0.000 1.201 39 A CA -0.191 51.852 52.037 0.011 0.000 0.843 39 A CB 0.134 19.140 19.000 0.010 0.000 0.873 39 A HN 0.466 nan 8.150 nan 0.000 0.492 40 D N 0.869 121.272 120.400 0.005 0.000 2.441 40 D HA 0.307 4.945 4.640 -0.003 0.000 0.221 40 D C -0.826 175.474 176.300 0.000 0.000 1.156 40 D CA -0.397 53.604 54.000 0.002 0.000 0.896 40 D CB 0.160 40.960 40.800 0.000 0.000 1.028 40 D HN 0.061 nan 8.370 nan 0.000 0.509 41 I N 3.318 123.889 120.570 0.001 0.000 2.366 41 I HA 0.106 4.274 4.170 -0.003 0.000 0.302 41 I C 0.886 177.001 176.117 -0.004 0.000 1.194 41 I CA 0.282 61.582 61.300 -0.001 0.000 1.667 41 I CB 0.060 38.060 38.000 0.001 0.000 1.501 41 I HN 0.134 nan 8.210 nan 0.000 0.776 42 T N 4.185 118.736 114.554 -0.006 0.000 2.812 42 T HA 0.642 4.990 4.350 -0.003 0.000 0.294 42 T C -0.423 174.271 174.700 -0.011 0.000 1.159 42 T CA -0.729 61.367 62.100 -0.008 0.000 1.008 42 T CB 1.021 69.885 68.868 -0.007 0.000 1.289 42 T HN 0.101 nan 8.240 nan 0.000 0.514 43 M N 2.095 121.688 119.600 -0.013 0.000 2.288 43 M HA 0.675 5.153 4.480 -0.003 0.000 0.334 43 M C 0.661 176.951 176.300 -0.018 0.000 1.150 43 M CA 0.474 55.764 55.300 -0.016 0.000 1.118 43 M CB 0.634 33.224 32.600 -0.016 0.000 1.501 43 M HN 1.118 nan 8.290 nan 0.000 0.462 44 A N 1.817 124.624 122.820 -0.021 0.000 2.971 44 A HA -0.145 4.173 4.320 -0.003 0.000 0.280 44 A C 0.059 177.631 177.584 -0.019 0.000 1.430 44 A CA 0.670 52.693 52.037 -0.024 0.000 0.749 44 A CB -2.679 16.306 19.000 -0.025 0.000 1.038 44 A HN 0.914 nan 8.150 nan 0.000 0.510 45 N N -0.563 118.127 118.700 -0.018 0.000 2.867 45 N HA 0.588 5.326 4.740 -0.003 0.000 0.326 45 N C 1.296 176.799 175.510 -0.013 0.000 1.355 45 N CA -0.135 52.907 53.050 -0.013 0.000 0.830 45 N CB 0.238 38.719 38.487 -0.011 0.000 1.152 45 N HN 0.260 nan 8.380 nan 0.000 0.569 46 L N 0.374 121.593 121.223 -0.008 0.000 2.043 46 L HA -0.189 4.149 4.340 -0.003 0.000 0.212 46 L C 2.498 179.360 176.870 -0.012 0.000 1.075 46 L CA 1.709 56.546 54.840 -0.005 0.000 0.752 46 L CB -0.576 41.485 42.059 0.002 0.000 0.891 46 L HN 0.577 nan 8.230 nan 0.000 0.432 47 E N -0.150 120.036 120.200 -0.022 0.000 2.097 47 E HA -0.296 4.052 4.350 -0.003 0.000 0.196 47 E C 2.110 178.693 176.600 -0.028 0.000 1.000 47 E CA 1.523 57.902 56.400 -0.035 0.000 0.804 47 E CB -0.232 29.438 29.700 -0.049 0.000 0.740 47 E HN 0.316 nan 8.360 nan 0.000 0.454 48 L N 0.922 122.130 121.223 -0.025 0.000 2.005 48 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 48 L C 2.168 179.027 176.870 -0.018 0.000 1.072 48 L CA 1.533 56.358 54.840 -0.024 0.000 0.744 48 L CB -0.172 41.870 42.059 -0.029 0.000 0.895 48 L HN 0.077 nan 8.230 nan 0.000 0.433 49 I N -1.002 119.560 120.570 -0.014 0.000 2.394 49 I HA -0.231 3.937 4.170 -0.003 0.000 0.251 49 I C 1.665 177.784 176.117 0.003 0.000 1.136 49 I CA 0.601 61.897 61.300 -0.007 0.000 1.425 49 I CB -0.148 37.849 38.000 -0.005 0.000 1.079 49 I HN 0.242 nan 8.210 nan 0.000 0.425 50 L N 0.577 121.801 121.223 0.002 0.000 2.591 50 L HA 0.216 4.554 4.340 -0.003 0.000 0.228 50 L C 1.559 178.433 176.870 0.007 0.000 1.133 50 L CA 0.562 55.407 54.840 0.007 0.000 0.880 50 L CB -1.002 41.061 42.059 0.007 0.000 1.033 50 L HN 0.353 nan 8.230 nan 0.000 0.450 51 G N -0.012 108.790 108.800 0.004 0.000 2.283 51 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.280 51 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.280 51 G C 0.466 175.364 174.900 -0.004 0.000 1.029 51 G CA 0.494 45.598 45.100 0.006 0.000 0.840 51 G HN 0.309 nan 8.290 nan 0.000 0.505 52 M N -0.414 119.174 119.600 -0.020 0.000 2.342 52 M HA 0.399 4.877 4.480 -0.003 0.000 0.332 52 M C 0.601 176.867 176.300 -0.056 0.000 1.166 52 M CA -0.501 54.776 55.300 -0.039 0.000 1.086 52 M CB 1.349 33.915 32.600 -0.057 0.000 1.541 52 M HN 0.329 nan 8.290 nan 0.000 0.462 53 E N 0.757 120.918 120.200 -0.065 0.000 2.349 53 E HA 0.316 4.664 4.350 -0.003 0.000 0.265 53 E C 0.194 176.727 176.600 -0.112 0.000 1.064 53 E CA -0.424 55.936 56.400 -0.067 0.000 0.886 53 E CB 1.040 30.710 29.700 -0.049 0.000 1.036 53 E HN 0.839 nan 8.360 nan 0.000 0.413 54 G N 2.730 111.476 108.800 -0.091 0.000 2.241 54 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.235 54 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.235 54 G C -0.354 174.437 174.900 -0.181 0.000 1.127 54 G CA 0.007 45.042 45.100 -0.108 0.000 0.867 54 G HN 0.433 nan 8.290 nan 0.000 0.473 55 L N 4.511 125.601 121.223 -0.223 0.000 2.277 55 L HA 0.215 4.553 4.340 -0.003 0.000 0.284 55 L C -1.244 175.551 176.870 -0.126 0.000 1.028 55 L CA -1.648 52.971 54.840 -0.368 0.000 0.835 55 L CB 1.858 43.613 42.059 -0.507 0.000 1.215 55 L HN 0.423 nan 8.230 nan 0.000 0.425 56 P HA -0.094 nan 4.420 nan 0.000 0.213 56 P C 0.185 177.543 177.300 0.096 0.000 1.170 56 P CA 0.746 63.874 63.100 0.047 0.000 0.898 56 P CB 0.212 31.956 31.700 0.072 0.000 0.787 57 V N 0.631 120.664 119.914 0.198 0.000 2.406 57 V HA 0.317 4.435 4.120 -0.003 0.000 0.272 57 V C 0.674 176.883 176.094 0.192 0.000 1.043 57 V CA -0.212 62.186 62.300 0.164 0.000 0.915 57 V CB 0.598 32.497 31.823 0.126 0.000 0.988 57 V HN 0.256 nan 8.190 nan 0.000 0.466 58 T N 2.003 116.623 114.554 0.110 0.000 2.905 58 T HA 0.559 4.907 4.350 -0.003 0.000 0.283 58 T C 1.009 175.744 174.700 0.059 0.000 1.031 58 T CA -0.776 61.382 62.100 0.097 0.000 1.002 58 T CB 1.220 70.127 68.868 0.064 0.000 1.200 58 T HN 0.215 nan 8.240 nan 0.000 0.560 59 L N 0.335 121.586 121.223 0.047 0.000 2.131 59 L HA -0.090 4.248 4.340 -0.003 0.000 0.210 59 L C 3.160 180.043 176.870 0.022 0.000 1.092 59 L CA 1.393 56.250 54.840 0.028 0.000 0.759 59 L CB -0.551 41.523 42.059 0.024 0.000 0.903 59 L HN 0.828 nan 8.230 nan 0.000 0.435 60 Q N 0.783 120.597 119.800 0.024 0.000 2.135 60 Q HA -0.250 4.088 4.340 -0.003 0.000 0.204 60 Q C 1.744 177.754 176.000 0.017 0.000 0.981 60 Q CA 2.191 58.005 55.803 0.018 0.000 0.856 60 Q CB -0.035 28.714 28.738 0.018 0.000 0.902 60 Q HN 0.644 nan 8.270 nan 0.000 0.425 61 N N -0.862 117.852 118.700 0.022 0.000 2.135 61 N HA -0.120 4.618 4.740 -0.003 0.000 0.186 61 N C 1.797 177.315 175.510 0.013 0.000 1.027 61 N CA 1.268 54.330 53.050 0.020 0.000 0.849 61 N CB 0.064 38.567 38.487 0.028 0.000 1.002 61 N HN -0.004 nan 8.380 nan 0.000 0.425 62 V N 0.951 120.872 119.914 0.012 0.000 2.407 62 V HA -0.144 3.974 4.120 -0.003 0.000 0.248 62 V C 2.030 178.127 176.094 0.004 0.000 1.055 62 V CA 1.204 63.507 62.300 0.005 0.000 1.049 62 V CB -0.352 31.472 31.823 0.001 0.000 0.662 62 V HN 0.263 nan 8.190 nan 0.000 0.455 63 L N 0.224 121.451 121.223 0.007 0.000 2.156 63 L HA 0.083 4.421 4.340 -0.003 0.000 0.208 63 L C 2.337 179.210 176.870 0.005 0.000 1.095 63 L CA 1.869 56.712 54.840 0.005 0.000 0.770 63 L CB -0.686 41.377 42.059 0.007 0.000 0.914 63 L HN 0.259 nan 8.230 nan 0.000 0.439 64 A N -1.301 121.523 122.820 0.006 0.000 2.206 64 A HA 0.337 4.655 4.320 -0.003 0.000 0.211 64 A C 1.732 179.319 177.584 0.004 0.000 1.158 64 A CA 0.714 52.755 52.037 0.006 0.000 0.761 64 A CB -0.740 18.264 19.000 0.007 0.000 0.801 64 A HN 0.581 nan 8.150 nan 0.000 0.473 65 G N -0.578 108.224 108.800 0.004 0.000 2.143 65 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.249 65 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.249 65 G C 0.369 175.270 174.900 0.003 0.000 0.981 65 G CA 0.577 45.678 45.100 0.002 0.000 0.665 65 G HN 0.634 nan 8.290 nan 0.000 0.528 66 E N -0.158 120.045 120.200 0.005 0.000 2.478 66 E HA 0.508 4.856 4.350 -0.003 0.000 0.194 66 E C 1.023 177.626 176.600 0.005 0.000 1.045 66 E CA 0.690 57.094 56.400 0.006 0.000 0.868 66 E CB 0.381 30.087 29.700 0.009 0.000 0.885 66 E HN 1.114 nan 8.360 nan 0.000 0.505 67 A N 0.918 123.739 122.820 0.002 0.000 2.586 67 A HA 0.519 4.837 4.320 -0.003 0.000 0.291 67 A C -1.278 176.301 177.584 -0.010 0.000 1.062 67 A CA -0.901 51.134 52.037 -0.002 0.000 0.666 67 A CB 1.096 20.096 19.000 0.001 0.000 1.281 67 A HN 0.001 nan 8.150 nan 0.000 0.421 68 R N 0.624 121.114 120.500 -0.018 0.000 2.410 68 R HA 0.385 4.723 4.340 -0.003 0.000 0.288 68 R C 1.133 177.411 176.300 -0.037 0.000 1.051 68 R CA -0.396 55.690 56.100 -0.024 0.000 1.021 68 R CB 1.025 31.309 30.300 -0.026 0.000 1.032 68 R HN 0.740 nan 8.270 nan 0.000 0.481 69 I N 2.018 122.567 120.570 -0.034 0.000 2.315 69 I HA -0.352 3.816 4.170 -0.003 0.000 0.251 69 I C 0.550 176.622 176.117 -0.075 0.000 1.125 69 I CA 1.891 63.165 61.300 -0.043 0.000 1.392 69 I CB 0.038 38.019 38.000 -0.031 0.000 1.065 69 I HN 0.660 nan 8.210 nan 0.000 0.424 70 D N 0.775 121.132 120.400 -0.072 0.000 2.190 70 D HA -0.243 4.395 4.640 -0.003 0.000 0.200 70 D C 1.820 178.028 176.300 -0.152 0.000 0.992 70 D CA 1.380 55.324 54.000 -0.093 0.000 0.854 70 D CB -0.199 40.562 40.800 -0.066 0.000 0.936 70 D HN 0.545 nan 8.370 nan 0.000 0.462 71 E N -0.198 119.919 120.200 -0.139 0.000 2.427 71 E HA 0.102 4.449 4.350 -0.003 0.000 0.196 71 E C 1.284 177.695 176.600 -0.314 0.000 1.028 71 E CA 0.489 56.782 56.400 -0.179 0.000 0.864 71 E CB 0.186 29.837 29.700 -0.080 0.000 0.813 71 E HN 0.269 nan 8.360 nan 0.000 0.514 72 A N 0.816 123.471 122.820 -0.274 0.000 2.465 72 A HA 0.235 4.553 4.320 -0.003 0.000 0.255 72 A C 0.543 177.902 177.584 -0.375 0.000 1.274 72 A CA -0.262 51.622 52.037 -0.255 0.000 0.920 72 A CB 0.176 19.152 19.000 -0.040 0.000 1.033 72 A HN 0.040 nan 8.150 nan 0.000 0.516 73 I N 0.962 121.232 120.570 -0.500 0.000 2.354 73 I HA 0.367 4.535 4.170 -0.003 0.000 0.286 73 I C -1.117 174.729 176.117 -0.452 0.000 1.007 73 I CA -0.614 60.497 61.300 -0.315 0.000 1.167 73 I CB 0.882 38.789 38.000 -0.155 0.000 1.320 73 I HN 0.214 nan 8.210 nan 0.000 0.458 74 Y N 4.750 125.054 120.300 0.006 0.000 2.457 74 Y HA 0.544 5.091 4.550 -0.005 0.000 0.333 74 Y C 0.144 176.049 175.900 0.008 0.000 1.119 74 Y CA -1.067 57.037 58.100 0.007 0.000 1.143 74 Y CB 1.524 39.988 38.460 0.006 0.000 1.230 74 Y HN 0.122 nan 8.280 nan 0.000 0.469 75 V N 2.152 122.165 119.914 0.166 0.000 2.407 75 V HA 0.675 4.793 4.120 -0.003 0.000 0.278 75 V C 0.410 176.558 176.094 0.090 0.000 1.037 75 V CA -0.348 62.009 62.300 0.096 0.000 0.900 75 V CB 0.818 32.678 31.823 0.062 0.000 0.983 75 V HN 0.980 nan 8.190 nan 0.000 0.459 76 G N 4.950 113.791 108.800 0.068 0.000 2.938 76 G HA2 0.685 4.643 3.960 -0.003 0.000 0.258 76 G HA3 0.685 4.643 3.960 -0.003 0.000 0.258 76 G C -2.943 171.979 174.900 0.038 0.000 1.356 76 G CA -1.711 43.419 45.100 0.050 0.000 1.052 76 G HN 0.557 nan 8.290 nan 0.000 0.550 77 P HA 0.185 nan 4.420 nan 0.000 0.266 77 P C 0.968 178.285 177.300 0.028 0.000 1.193 77 P CA 1.447 64.564 63.100 0.027 0.000 0.770 77 P CB 0.682 32.397 31.700 0.025 0.000 0.836 78 G N 1.773 110.589 108.800 0.026 0.000 2.205 78 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.269 78 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.269 78 G C 0.934 175.851 174.900 0.027 0.000 0.977 78 G CA 0.717 45.832 45.100 0.025 0.000 0.652 78 G HN 1.140 nan 8.290 nan 0.000 0.539 79 G N -2.793 106.024 108.800 0.029 0.000 2.176 79 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.232 79 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.232 79 G C 0.453 175.375 174.900 0.035 0.000 0.986 79 G CA 0.424 45.542 45.100 0.030 0.000 0.643 79 G HN 1.594 nan 8.290 nan 0.000 0.522 80 V N 1.126 121.063 119.914 0.038 0.000 2.740 80 V HA 0.364 4.482 4.120 -0.003 0.000 0.303 80 V C 0.895 177.017 176.094 0.047 0.000 1.054 80 V CA 0.319 62.644 62.300 0.042 0.000 1.106 80 V CB 1.358 33.204 31.823 0.039 0.000 0.957 80 V HN 0.339 nan 8.190 nan 0.000 0.486 81 K N 2.514 122.942 120.400 0.047 0.000 2.123 81 K HA 0.765 5.083 4.320 -0.003 0.000 0.259 81 K C -1.233 175.408 176.600 0.068 0.000 0.960 81 K CA -0.607 55.713 56.287 0.056 0.000 0.872 81 K CB 2.040 34.562 32.500 0.037 0.000 1.079 81 K HN 0.444 nan 8.250 nan 0.000 0.440 82 V N 2.117 122.095 119.914 0.106 0.000 2.709 82 V HA 0.367 4.485 4.120 -0.003 0.000 0.308 82 V C -1.001 175.197 176.094 0.174 0.000 1.062 82 V CA -0.935 61.437 62.300 0.121 0.000 0.901 82 V CB 2.099 33.990 31.823 0.114 0.000 1.003 82 V HN 0.434 nan 8.190 nan 0.000 0.425 83 V N 6.195 126.183 119.914 0.123 0.000 2.419 83 V HA 0.408 4.526 4.120 -0.003 0.000 0.287 83 V C -2.430 173.728 176.094 0.107 0.000 1.017 83 V CA -1.559 60.815 62.300 0.123 0.000 0.844 83 V CB 2.279 34.136 31.823 0.057 0.000 1.011 83 V HN 0.743 nan 8.190 nan 0.000 0.429 84 P HA 0.243 nan 4.420 nan 0.000 0.281 84 P C 0.449 177.788 177.300 0.065 0.000 1.252 84 P CA -0.149 63.001 63.100 0.083 0.000 0.778 84 P CB 2.031 33.777 31.700 0.077 0.000 0.895 85 A N 3.819 126.663 122.820 0.040 0.000 1.968 85 A HA 0.165 4.483 4.320 -0.003 0.000 0.217 85 A C 1.880 179.481 177.584 0.028 0.000 1.169 85 A CA 1.923 53.978 52.037 0.031 0.000 0.638 85 A CB -1.483 17.529 19.000 0.021 0.000 0.812 85 A HN 0.678 nan 8.150 nan 0.000 0.446 86 G N -2.125 106.691 108.800 0.025 0.000 2.990 86 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.225 86 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.225 86 G C 0.423 175.331 174.900 0.013 0.000 1.304 86 G CA 0.574 45.686 45.100 0.021 0.000 0.816 86 G HN 1.104 nan 8.290 nan 0.000 0.528 87 V N 1.647 121.569 119.914 0.013 0.000 2.960 87 V HA 0.698 4.816 4.120 -0.003 0.000 0.315 87 V C 1.045 177.144 176.094 0.008 0.000 1.087 87 V CA -0.013 62.292 62.300 0.009 0.000 0.982 87 V CB 1.790 33.618 31.823 0.009 0.000 1.039 87 V HN 1.359 nan 8.190 nan 0.000 0.437 88 S N 2.545 118.249 115.700 0.006 0.000 2.566 88 S HA 0.086 4.554 4.470 -0.003 0.000 0.280 88 S C 0.962 175.566 174.600 0.006 0.000 1.343 88 S CA -0.233 57.971 58.200 0.005 0.000 1.036 88 S CB 0.368 63.570 63.200 0.004 0.000 0.866 88 S HN 0.479 nan 8.310 nan 0.000 0.526 89 L N 1.816 123.042 121.223 0.006 0.000 2.042 89 L HA -0.074 4.264 4.340 -0.003 0.000 0.210 89 L C 2.766 179.639 176.870 0.005 0.000 1.076 89 L CA 2.144 56.988 54.840 0.006 0.000 0.749 89 L CB -1.558 40.505 42.059 0.006 0.000 0.893 89 L HN 1.015 nan 8.230 nan 0.000 0.432 90 E N -0.799 119.403 120.200 0.004 0.000 2.070 90 E HA -0.238 4.110 4.350 -0.003 0.000 0.197 90 E C 2.137 178.739 176.600 0.003 0.000 1.004 90 E CA 1.319 57.720 56.400 0.003 0.000 0.805 90 E CB -0.299 29.403 29.700 0.002 0.000 0.744 90 E HN 0.530 nan 8.360 nan 0.000 0.451 91 G N 1.205 110.007 108.800 0.004 0.000 2.433 91 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 91 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 91 G C 1.622 176.525 174.900 0.005 0.000 1.186 91 G CA 0.877 45.980 45.100 0.004 0.000 0.779 91 G HN 0.211 nan 8.290 nan 0.000 0.543 92 L N -0.149 121.077 121.223 0.006 0.000 2.042 92 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 92 L C 2.977 179.850 176.870 0.005 0.000 1.076 92 L CA 1.313 56.157 54.840 0.006 0.000 0.749 92 L CB -0.422 41.642 42.059 0.007 0.000 0.893 92 L HN 0.154 nan 8.230 nan 0.000 0.432 93 R N 1.411 121.914 120.500 0.004 0.000 2.081 93 R HA -0.198 4.140 4.340 -0.003 0.000 0.235 93 R C 2.343 178.645 176.300 0.003 0.000 1.131 93 R CA 1.991 58.093 56.100 0.003 0.000 0.960 93 R CB -0.069 30.233 30.300 0.003 0.000 0.856 93 R HN 0.501 nan 8.270 nan 0.000 0.436 94 K N -0.683 119.719 120.400 0.003 0.000 2.103 94 K HA 0.063 4.381 4.320 -0.003 0.000 0.204 94 K C 1.998 178.599 176.600 0.003 0.000 1.052 94 K CA 1.217 57.505 56.287 0.002 0.000 0.945 94 K CB -0.275 32.227 32.500 0.002 0.000 0.722 94 K HN 0.066 nan 8.250 nan 0.000 0.443 95 A N 1.614 124.436 122.820 0.003 0.000 1.940 95 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 95 A C 0.843 178.429 177.584 0.003 0.000 1.176 95 A CA 1.578 53.617 52.037 0.003 0.000 0.631 95 A CB -0.485 18.518 19.000 0.004 0.000 0.814 95 A HN 0.669 nan 8.150 nan 0.000 0.446 96 N N -2.266 116.436 118.700 0.003 0.000 3.547 96 N HA 0.129 4.867 4.740 -0.003 0.000 0.203 96 N C -2.825 172.686 175.510 0.002 0.000 1.410 96 N CA -0.728 52.324 53.050 0.002 0.000 0.811 96 N CB 0.839 39.327 38.487 0.002 0.000 1.665 96 N HN -0.182 nan 8.380 nan 0.000 0.686 97 P HA -0.216 nan 4.420 nan 0.000 0.215 97 P C 1.047 178.348 177.300 0.002 0.000 1.157 97 P CA 1.133 64.234 63.100 0.002 0.000 0.874 97 P CB 0.303 32.005 31.700 0.002 0.000 0.790 98 E N 0.004 120.205 120.200 0.001 0.000 2.023 98 E HA -0.289 4.059 4.350 -0.003 0.000 0.196 98 E C 2.053 178.653 176.600 0.001 0.000 1.003 98 E CA 1.534 57.935 56.400 0.001 0.000 0.809 98 E CB -0.271 29.429 29.700 0.001 0.000 0.755 98 E HN -0.114 nan 8.360 nan 0.000 0.449 99 K N 0.532 120.933 120.400 0.001 0.000 2.032 99 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 99 K C 2.158 178.759 176.600 0.001 0.000 1.048 99 K CA 1.235 57.523 56.287 0.001 0.000 0.927 99 K CB -0.701 31.799 32.500 0.001 0.000 0.712 99 K HN 0.209 nan 8.250 nan 0.000 0.441 100 L N 1.471 122.696 121.223 0.002 0.000 2.043 100 L HA -0.189 4.149 4.340 -0.003 0.000 0.212 100 L C 2.153 179.025 176.870 0.002 0.000 1.075 100 L CA 2.174 57.016 54.840 0.003 0.000 0.752 100 L CB -0.727 41.335 42.059 0.004 0.000 0.891 100 L HN 0.465 nan 8.230 nan 0.000 0.432 101 E N -1.086 119.115 120.200 0.002 0.000 2.072 101 E HA -0.227 4.120 4.350 -0.003 0.000 0.191 101 E C 1.670 178.270 176.600 0.000 0.000 0.985 101 E CA 1.373 57.773 56.400 0.001 0.000 0.801 101 E CB -0.047 29.653 29.700 0.001 0.000 0.750 101 E HN 0.554 nan 8.360 nan 0.000 0.452 102 D N 0.105 120.505 120.400 -0.000 0.000 2.144 102 D HA -0.125 4.513 4.640 -0.003 0.000 0.200 102 D C 2.082 178.381 176.300 -0.002 0.000 0.978 102 D CA 0.832 54.832 54.000 -0.001 0.000 0.833 102 D CB -0.094 40.705 40.800 -0.001 0.000 0.961 102 D HN 0.121 nan 8.370 nan 0.000 0.470 103 V N 1.396 121.309 119.914 -0.001 0.000 2.343 103 V HA -0.189 3.929 4.120 -0.003 0.000 0.247 103 V C 2.491 178.584 176.094 -0.001 0.000 1.051 103 V CA 0.905 63.204 62.300 -0.002 0.000 1.036 103 V CB -0.249 31.574 31.823 -0.001 0.000 0.654 103 V HN 0.224 nan 8.190 nan 0.000 0.451 104 L N -0.020 121.203 121.223 0.001 0.000 2.131 104 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 104 L C 2.516 179.386 176.870 0.000 0.000 1.092 104 L CA 2.212 57.053 54.840 0.002 0.000 0.759 104 L CB -1.697 40.364 42.059 0.003 0.000 0.903 104 L HN 0.406 nan 8.230 nan 0.000 0.435 105 T N -0.927 113.627 114.554 -0.001 0.000 2.737 105 T HA -0.188 4.160 4.350 -0.003 0.000 0.265 105 T C 1.881 176.580 174.700 -0.002 0.000 1.038 105 T CA 1.056 63.155 62.100 -0.001 0.000 1.144 105 T CB -0.004 68.863 68.868 -0.001 0.000 0.866 105 T HN 0.383 nan 8.240 nan 0.000 0.434 106 Q N 0.232 120.029 119.800 -0.004 0.000 2.096 106 Q HA -0.072 4.266 4.340 -0.003 0.000 0.204 106 Q C 2.365 178.361 176.000 -0.007 0.000 0.982 106 Q CA 1.325 57.125 55.803 -0.007 0.000 0.850 106 Q CB -0.411 28.322 28.738 -0.009 0.000 0.901 106 Q HN 0.527 nan 8.270 nan 0.000 0.422 107 I N 0.255 120.822 120.570 -0.005 0.000 2.179 107 I HA -0.311 3.857 4.170 -0.003 0.000 0.242 107 I C 2.420 178.536 176.117 -0.001 0.000 1.088 107 I CA 1.172 62.469 61.300 -0.004 0.000 1.357 107 I CB -0.218 37.781 38.000 -0.001 0.000 1.051 107 I HN 0.271 nan 8.210 nan 0.000 0.409 108 M N -0.028 119.572 119.600 0.000 0.000 2.149 108 M HA -0.257 4.221 4.480 -0.003 0.000 0.261 108 M C 2.141 178.442 176.300 0.002 0.000 1.064 108 M CA 1.798 57.099 55.300 0.002 0.000 1.102 108 M CB -0.431 32.169 32.600 0.001 0.000 1.369 108 M HN 0.214 nan 8.290 nan 0.000 0.408 109 E N -0.086 120.114 120.200 -0.000 0.000 2.077 109 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 109 E C 1.884 178.484 176.600 0.000 0.000 0.989 109 E CA 1.709 58.108 56.400 -0.000 0.000 0.800 109 E CB -0.126 29.572 29.700 -0.003 0.000 0.746 109 E HN 0.533 nan 8.360 nan 0.000 0.452 110 S N -0.141 115.558 115.700 -0.002 0.000 2.603 110 S HA -0.042 4.426 4.470 -0.003 0.000 0.229 110 S C 0.592 175.195 174.600 0.005 0.000 0.972 110 S CA 0.569 58.768 58.200 -0.002 0.000 0.935 110 S CB -0.316 62.880 63.200 -0.008 0.000 0.769 110 S HN 0.202 nan 8.310 nan 0.000 0.536 111 T N -2.462 112.097 114.554 0.009 0.000 2.731 111 T HA 0.460 4.808 4.350 -0.003 0.000 0.300 111 T C -0.722 173.991 174.700 0.022 0.000 1.283 111 T CA -0.646 61.464 62.100 0.018 0.000 1.005 111 T CB 1.083 69.962 68.868 0.019 0.000 1.420 111 T HN -0.065 nan 8.240 nan 0.000 0.503 112 D N -0.256 120.165 120.400 0.035 0.000 2.323 112 D HA 0.278 4.916 4.640 -0.003 0.000 0.218 112 D C 0.407 176.717 176.300 0.017 0.000 0.973 112 D CA 0.673 54.697 54.000 0.040 0.000 0.890 112 D CB 0.771 41.625 40.800 0.089 0.000 1.011 112 D HN 0.474 nan 8.370 nan 0.000 0.499 113 I N 1.473 122.051 120.570 0.013 0.000 2.466 113 I HA 0.236 4.404 4.170 -0.003 0.000 0.289 113 I C -1.264 174.852 176.117 -0.001 0.000 1.026 113 I CA -0.991 60.302 61.300 -0.012 0.000 1.078 113 I CB 2.802 40.774 38.000 -0.046 0.000 1.249 113 I HN -0.204 nan 8.210 nan 0.000 0.429 114 L N 7.981 129.202 121.223 -0.003 0.000 2.325 114 L HA 0.585 4.923 4.340 -0.003 0.000 0.281 114 L C -1.294 175.577 176.870 0.002 0.000 1.004 114 L CA -0.160 54.682 54.840 0.003 0.000 0.823 114 L CB 1.218 43.280 42.059 0.004 0.000 1.236 114 L HN 0.448 nan 8.230 nan 0.000 0.415 115 L N 6.257 127.483 121.223 0.006 0.000 2.296 115 L HA 0.482 4.820 4.340 -0.003 0.000 0.286 115 L C -0.722 176.154 176.870 0.010 0.000 1.023 115 L CA -0.586 54.258 54.840 0.006 0.000 0.812 115 L CB 1.694 43.757 42.059 0.007 0.000 1.223 115 L HN 0.539 nan 8.230 nan 0.000 0.421 116 L N 3.116 124.344 121.223 0.008 0.000 2.276 116 L HA 0.264 4.602 4.340 -0.003 0.000 0.286 116 L C -0.365 176.510 176.870 0.008 0.000 1.024 116 L CA -0.445 54.400 54.840 0.009 0.000 0.826 116 L CB 1.465 43.528 42.059 0.007 0.000 1.211 116 L HN 0.514 nan 8.230 nan 0.000 0.422 117 D N 3.799 124.205 120.400 0.009 0.000 2.402 117 D HA 0.322 4.960 4.640 -0.003 0.000 0.235 117 D C 0.230 176.534 176.300 0.006 0.000 1.226 117 D CA -0.046 53.959 54.000 0.007 0.000 0.918 117 D CB 0.921 41.726 40.800 0.008 0.000 1.043 117 D HN 0.506 nan 8.370 nan 0.000 0.506 118 A N 4.992 127.815 122.820 0.004 0.000 2.366 118 A HA 0.461 4.779 4.320 -0.003 0.000 0.249 118 A C -2.118 175.467 177.584 0.002 0.000 1.084 118 A CA -1.074 50.966 52.037 0.004 0.000 0.794 118 A CB 0.073 19.074 19.000 0.003 0.000 1.034 118 A HN 0.521 nan 8.150 nan 0.000 0.491 119 P HA 0.169 nan 4.420 nan 0.000 0.272 119 P C 0.928 178.227 177.300 -0.001 0.000 1.223 119 P CA 0.609 63.709 63.100 0.000 0.000 0.784 119 P CB 0.796 32.496 31.700 0.001 0.000 0.923 120 A N 3.429 126.248 122.820 -0.002 0.000 1.883 120 A HA -0.236 4.082 4.320 -0.003 0.000 0.226 120 A C 1.718 179.300 177.584 -0.003 0.000 1.512 120 A CA 2.736 54.771 52.037 -0.003 0.000 0.738 120 A CB -1.889 17.109 19.000 -0.004 0.000 0.848 120 A HN 0.670 nan 8.150 nan 0.000 0.477 121 G N -3.061 105.738 108.800 -0.002 0.000 3.411 121 G HA2 0.426 4.384 3.960 -0.003 0.000 0.186 121 G HA3 0.426 4.384 3.960 -0.003 0.000 0.186 121 G C 0.113 175.012 174.900 -0.001 0.000 1.766 121 G CA 0.302 45.401 45.100 -0.002 0.000 0.971 121 G HN 0.492 nan 8.290 nan 0.000 0.590 122 L N 1.488 122.710 121.223 -0.001 0.000 3.141 122 L HA 0.322 4.660 4.340 -0.003 0.000 0.267 122 L C 0.918 177.788 176.870 -0.000 0.000 1.281 122 L CA -0.439 54.400 54.840 -0.001 0.000 1.037 122 L CB -0.227 41.831 42.059 -0.001 0.000 1.407 122 L HN 0.673 nan 8.230 nan 0.000 0.566 123 E N -1.613 118.587 120.200 -0.000 0.000 2.410 123 E HA 0.010 4.358 4.350 -0.003 0.000 0.255 123 E C 0.827 177.427 176.600 0.000 0.000 1.194 123 E CA -0.485 55.915 56.400 -0.000 0.000 0.955 123 E CB 0.932 30.632 29.700 -0.000 0.000 0.988 123 E HN 0.009 nan 8.360 nan 0.000 0.461 124 R N 0.933 121.433 120.500 0.001 0.000 2.096 124 R HA -0.170 4.168 4.340 -0.003 0.000 0.240 124 R C 2.254 178.555 176.300 0.002 0.000 1.139 124 R CA 2.367 58.468 56.100 0.001 0.000 0.952 124 R CB -0.672 29.629 30.300 0.001 0.000 0.854 124 R HN 0.621 nan 8.270 nan 0.000 0.436 125 S N -0.265 115.436 115.700 0.002 0.000 2.400 125 S HA -0.151 4.317 4.470 -0.003 0.000 0.232 125 S C 1.859 176.460 174.600 0.002 0.000 1.025 125 S CA 1.118 59.319 58.200 0.002 0.000 0.993 125 S CB -0.315 62.887 63.200 0.003 0.000 0.808 125 S HN 0.573 nan 8.310 nan 0.000 0.478 126 A N 1.319 124.140 122.820 0.002 0.000 1.872 126 A HA -0.029 4.289 4.320 -0.003 0.000 0.214 126 A C 2.436 180.021 177.584 0.002 0.000 1.187 126 A CA 1.546 53.584 52.037 0.002 0.000 0.614 126 A CB -1.087 17.913 19.000 0.001 0.000 0.826 126 A HN 0.568 nan 8.150 nan 0.000 0.442 127 V N -1.171 118.744 119.914 0.001 0.000 2.594 127 V HA -0.207 3.911 4.120 -0.003 0.000 0.253 127 V C 2.099 178.194 176.094 0.002 0.000 1.069 127 V CA 2.082 64.383 62.300 0.002 0.000 1.082 127 V CB -0.799 31.025 31.823 0.001 0.000 0.680 127 V HN 0.491 nan 8.190 nan 0.000 0.469 128 I N 1.014 121.585 120.570 0.002 0.000 2.252 128 I HA -0.102 4.066 4.170 -0.003 0.000 0.245 128 I C 2.984 179.102 176.117 0.003 0.000 1.102 128 I CA 1.505 62.807 61.300 0.003 0.000 1.385 128 I CB -0.722 37.280 38.000 0.003 0.000 1.064 128 I HN 0.406 nan 8.210 nan 0.000 0.414 129 A N 1.160 123.982 122.820 0.003 0.000 1.902 129 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 129 A C 2.287 179.873 177.584 0.003 0.000 1.181 129 A CA 1.494 53.533 52.037 0.004 0.000 0.623 129 A CB -0.782 18.221 19.000 0.004 0.000 0.818 129 A HN 0.371 nan 8.150 nan 0.000 0.443 130 I N -0.345 120.227 120.570 0.003 0.000 2.179 130 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 130 I C 2.919 179.037 176.117 0.003 0.000 1.088 130 I CA 1.099 62.400 61.300 0.003 0.000 1.357 130 I CB -0.313 37.688 38.000 0.002 0.000 1.051 130 I HN 0.348 nan 8.210 nan 0.000 0.409 131 A N 0.575 123.396 122.820 0.002 0.000 2.015 131 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 131 A C 2.461 180.046 177.584 0.002 0.000 1.163 131 A CA 1.542 53.581 52.037 0.002 0.000 0.646 131 A CB -0.615 18.386 19.000 0.002 0.000 0.806 131 A HN 0.433 nan 8.150 nan 0.000 0.448 132 A N -0.524 122.297 122.820 0.003 0.000 2.066 132 A HA 0.489 4.807 4.320 -0.003 0.000 0.218 132 A C 1.447 179.033 177.584 0.002 0.000 1.157 132 A CA 1.084 53.122 52.037 0.003 0.000 0.670 132 A CB -0.611 18.391 19.000 0.003 0.000 0.804 132 A HN 0.918 nan 8.150 nan 0.000 0.453 133 A N -1.132 121.690 122.820 0.002 0.000 2.264 133 A HA 0.556 4.874 4.320 -0.003 0.000 0.304 133 A C 0.627 178.212 177.584 0.002 0.000 1.100 133 A CA -0.214 51.824 52.037 0.002 0.000 0.839 133 A CB 0.516 19.517 19.000 0.003 0.000 1.121 133 A HN 0.377 nan 8.150 nan 0.000 0.496 134 Q N -0.327 119.474 119.800 0.001 0.000 2.297 134 Q HA 0.095 4.433 4.340 -0.003 0.000 0.203 134 Q C -0.310 175.691 176.000 0.002 0.000 0.931 134 Q CA 0.898 56.701 55.803 0.001 0.000 0.885 134 Q CB 0.291 29.028 28.738 -0.001 0.000 0.991 134 Q HN 0.811 nan 8.270 nan 0.000 0.498 135 E N 0.362 120.564 120.200 0.003 0.000 2.256 135 E HA 0.497 4.845 4.350 -0.003 0.000 0.267 135 E C -1.692 174.913 176.600 0.007 0.000 0.892 135 E CA -0.836 55.568 56.400 0.006 0.000 0.775 135 E CB 2.296 32.000 29.700 0.007 0.000 1.207 135 E HN -0.094 nan 8.360 nan 0.000 0.420 136 L N 2.769 123.998 121.223 0.010 0.000 2.341 136 L HA 0.473 4.811 4.340 -0.003 0.000 0.278 136 L C -1.806 175.071 176.870 0.012 0.000 1.005 136 L CA -0.835 54.010 54.840 0.009 0.000 0.818 136 L CB 1.446 43.509 42.059 0.007 0.000 1.259 136 L HN 0.445 nan 8.230 nan 0.000 0.418 137 L N 5.738 126.967 121.223 0.009 0.000 2.295 137 L HA 0.535 4.873 4.340 -0.003 0.000 0.281 137 L C -1.288 175.584 176.870 0.003 0.000 1.018 137 L CA -0.355 54.491 54.840 0.009 0.000 0.841 137 L CB 1.266 43.332 42.059 0.012 0.000 1.218 137 L HN 0.691 nan 8.230 nan 0.000 0.424 138 L N 6.138 127.360 121.223 -0.000 0.000 2.290 138 L HA 0.550 4.888 4.340 -0.003 0.000 0.284 138 L C -0.760 176.105 176.870 -0.008 0.000 1.078 138 L CA 0.114 54.952 54.840 -0.004 0.000 0.815 138 L CB 1.399 43.455 42.059 -0.004 0.000 1.162 138 L HN 0.400 nan 8.230 nan 0.000 0.435 139 V N 6.207 126.117 119.914 -0.007 0.000 2.435 139 V HA 0.709 4.827 4.120 -0.003 0.000 0.290 139 V C -0.217 175.872 176.094 -0.009 0.000 1.030 139 V CA -0.285 62.010 62.300 -0.009 0.000 0.881 139 V CB 1.696 33.514 31.823 -0.007 0.000 0.983 139 V HN 0.713 nan 8.190 nan 0.000 0.445 140 V N 2.291 122.199 119.914 -0.011 0.000 3.181 140 V HA 0.704 4.822 4.120 -0.003 0.000 0.308 140 V C -0.806 175.281 176.094 -0.011 0.000 1.214 140 V CA -1.028 61.266 62.300 -0.011 0.000 1.053 140 V CB 2.318 34.135 31.823 -0.011 0.000 1.069 140 V HN 0.780 nan 8.190 nan 0.000 0.441 141 N N 1.467 120.161 118.700 -0.010 0.000 2.443 141 N HA 0.594 5.332 4.740 -0.003 0.000 0.293 141 N C -2.351 173.152 175.510 -0.010 0.000 1.159 141 N CA -1.647 51.397 53.050 -0.010 0.000 0.904 141 N CB 2.000 40.482 38.487 -0.009 0.000 1.214 141 N HN 0.624 nan 8.380 nan 0.000 0.513 142 P HA -0.110 nan 4.420 nan 0.000 0.251 142 P C -0.591 176.704 177.300 -0.008 0.000 1.251 142 P CA 0.866 63.960 63.100 -0.010 0.000 0.763 142 P CB 0.059 31.753 31.700 -0.010 0.000 1.067 143 E N 0.358 120.554 120.200 -0.008 0.000 2.301 143 E HA 0.149 4.497 4.350 -0.003 0.000 0.275 143 E C 1.273 177.869 176.600 -0.006 0.000 1.030 143 E CA -0.561 55.835 56.400 -0.007 0.000 0.852 143 E CB 0.817 30.513 29.700 -0.006 0.000 1.060 143 E HN -0.076 nan 8.360 nan 0.000 0.401 144 I N 2.799 123.365 120.570 -0.006 0.000 2.118 144 I HA -0.328 3.840 4.170 -0.003 0.000 0.241 144 I C 2.517 178.631 176.117 -0.005 0.000 1.070 144 I CA 1.330 62.627 61.300 -0.005 0.000 1.327 144 I CB -0.663 37.334 38.000 -0.005 0.000 1.034 144 I HN 0.574 nan 8.210 nan 0.000 0.405 145 S N 0.280 115.977 115.700 -0.005 0.000 2.359 145 S HA -0.304 4.164 4.470 -0.003 0.000 0.223 145 S C 2.300 176.897 174.600 -0.005 0.000 1.039 145 S CA 2.362 60.559 58.200 -0.005 0.000 1.042 145 S CB -0.495 62.702 63.200 -0.005 0.000 0.915 145 S HN 0.483 nan 8.310 nan 0.000 0.439 146 S N 0.343 116.039 115.700 -0.006 0.000 2.383 146 S HA -0.019 4.449 4.470 -0.003 0.000 0.229 146 S C 1.809 176.406 174.600 -0.006 0.000 1.030 146 S CA 1.471 59.667 58.200 -0.006 0.000 1.002 146 S CB -0.600 62.595 63.200 -0.007 0.000 0.829 146 S HN 0.632 nan 8.310 nan 0.000 0.467 147 I N 1.354 121.920 120.570 -0.007 0.000 2.353 147 I HA -0.129 4.039 4.170 -0.003 0.000 0.248 147 I C 2.745 178.858 176.117 -0.006 0.000 1.119 147 I CA 1.588 62.884 61.300 -0.007 0.000 1.417 147 I CB -0.689 37.307 38.000 -0.008 0.000 1.078 147 I HN 0.511 nan 8.210 nan 0.000 0.421 148 T N -2.562 111.989 114.554 -0.005 0.000 2.812 148 T HA -0.130 4.218 4.350 -0.003 0.000 0.264 148 T C 1.495 176.193 174.700 -0.004 0.000 1.042 148 T CA 1.268 63.365 62.100 -0.004 0.000 1.140 148 T CB -0.432 68.434 68.868 -0.004 0.000 0.870 148 T HN 0.137 nan 8.240 nan 0.000 0.445 149 D N 1.762 122.160 120.400 -0.004 0.000 2.149 149 D HA 0.052 4.690 4.640 -0.003 0.000 0.198 149 D C 2.345 178.643 176.300 -0.004 0.000 0.990 149 D CA 1.343 55.340 54.000 -0.004 0.000 0.839 149 D CB -0.810 39.987 40.800 -0.004 0.000 0.948 149 D HN 0.575 nan 8.370 nan 0.000 0.460 150 G N 0.238 109.035 108.800 -0.005 0.000 2.422 150 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 150 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 150 G C 1.505 176.403 174.900 -0.004 0.000 1.140 150 G CA 0.354 45.451 45.100 -0.005 0.000 0.775 150 G HN 0.248 nan 8.290 nan 0.000 0.545 151 L N 0.603 121.824 121.223 -0.004 0.000 2.083 151 L HA 0.067 4.405 4.340 -0.003 0.000 0.209 151 L C 2.634 179.503 176.870 -0.002 0.000 1.083 151 L CA 1.812 56.651 54.840 -0.003 0.000 0.752 151 L CB -0.381 41.676 42.059 -0.003 0.000 0.899 151 L HN 0.144 nan 8.230 nan 0.000 0.433 152 K N -1.465 118.934 120.400 -0.002 0.000 2.097 152 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 152 K C 1.890 178.489 176.600 -0.001 0.000 1.050 152 K CA 1.709 57.995 56.287 -0.002 0.000 0.938 152 K CB -0.376 32.123 32.500 -0.002 0.000 0.718 152 K HN 0.349 nan 8.250 nan 0.000 0.442 153 T N 1.536 116.090 114.554 -0.001 0.000 2.777 153 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 153 T C 1.785 176.485 174.700 -0.000 0.000 1.040 153 T CA 1.082 63.182 62.100 -0.001 0.000 1.141 153 T CB -0.025 68.842 68.868 -0.001 0.000 0.868 153 T HN 0.221 nan 8.240 nan 0.000 0.444 154 K N 0.913 121.313 120.400 -0.001 0.000 2.009 154 K HA -0.123 4.194 4.320 -0.003 0.000 0.210 154 K C 2.216 178.816 176.600 0.001 0.000 1.049 154 K CA 1.286 57.573 56.287 0.000 0.000 0.929 154 K CB -0.327 32.172 32.500 -0.001 0.000 0.714 154 K HN 0.195 nan 8.250 nan 0.000 0.440 155 I N 1.511 122.081 120.570 0.000 0.000 2.118 155 I HA -0.265 3.903 4.170 -0.003 0.000 0.241 155 I C 2.585 178.703 176.117 0.001 0.000 1.070 155 I CA 1.011 62.311 61.300 0.000 0.000 1.327 155 I CB -1.152 36.848 38.000 -0.000 0.000 1.034 155 I HN 0.020 nan 8.210 nan 0.000 0.405 156 V N 1.381 121.296 119.914 0.001 0.000 2.324 156 V HA -0.322 3.796 4.120 -0.003 0.000 0.250 156 V C 2.828 178.922 176.094 0.001 0.000 1.060 156 V CA 2.021 64.321 62.300 0.001 0.000 1.042 156 V CB -1.123 30.700 31.823 0.001 0.000 0.650 156 V HN 0.507 nan 8.190 nan 0.000 0.450 157 A N -0.743 122.078 122.820 0.002 0.000 1.908 157 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 157 A C 2.181 179.767 177.584 0.003 0.000 1.181 157 A CA 2.012 54.050 52.037 0.002 0.000 0.627 157 A CB -0.468 18.534 19.000 0.003 0.000 0.818 157 A HN 0.646 nan 8.150 nan 0.000 0.445 158 E N -0.794 119.407 120.200 0.003 0.000 2.152 158 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 158 E C 2.319 178.920 176.600 0.002 0.000 0.983 158 E CA 0.713 57.114 56.400 0.003 0.000 0.818 158 E CB -0.116 29.585 29.700 0.003 0.000 0.758 158 E HN 0.534 nan 8.360 nan 0.000 0.467 159 R N 0.135 120.636 120.500 0.002 0.000 2.081 159 R HA -0.127 4.211 4.340 -0.003 0.000 0.235 159 R C 1.960 178.261 176.300 0.001 0.000 1.131 159 R CA 0.903 57.004 56.100 0.001 0.000 0.960 159 R CB -0.071 30.230 30.300 0.001 0.000 0.856 159 R HN 0.073 nan 8.270 nan 0.000 0.436 160 L N -1.326 119.898 121.223 0.002 0.000 2.341 160 L HA 0.153 4.491 4.340 -0.003 0.000 0.214 160 L C 1.412 178.283 176.870 0.002 0.000 1.115 160 L CA 1.619 56.460 54.840 0.002 0.000 0.820 160 L CB -0.182 41.878 42.059 0.002 0.000 0.944 160 L HN 0.509 nan 8.230 nan 0.000 0.452 161 G N -1.319 107.482 108.800 0.002 0.000 2.138 161 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.193 161 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.193 161 G C 0.372 175.274 174.900 0.003 0.000 0.998 161 G CA 0.140 45.241 45.100 0.002 0.000 0.668 161 G HN 0.248 nan 8.290 nan 0.000 0.516 162 T N 2.349 116.905 114.554 0.003 0.000 2.780 162 T HA 0.495 4.843 4.350 -0.003 0.000 0.294 162 T C 0.321 175.024 174.700 0.005 0.000 0.949 162 T CA -0.235 61.867 62.100 0.004 0.000 1.074 162 T CB 1.544 70.414 68.868 0.004 0.000 0.910 162 T HN 0.099 nan 8.240 nan 0.000 0.501 163 K N 2.761 123.164 120.400 0.006 0.000 2.276 163 K HA 0.274 4.592 4.320 -0.003 0.000 0.283 163 K C -0.301 176.306 176.600 0.011 0.000 1.044 163 K CA -0.431 55.861 56.287 0.008 0.000 0.944 163 K CB 1.206 33.711 32.500 0.008 0.000 1.012 163 K HN 0.349 nan 8.250 nan 0.000 0.472 164 V N 5.639 125.561 119.914 0.013 0.000 2.415 164 V HA -0.047 4.071 4.120 -0.003 0.000 0.267 164 V C 1.649 177.759 176.094 0.027 0.000 1.042 164 V CA -0.150 62.160 62.300 0.016 0.000 1.000 164 V CB 0.640 32.471 31.823 0.012 0.000 1.015 164 V HN 0.604 nan 8.190 nan 0.000 0.478 165 L N 5.245 126.487 121.223 0.032 0.000 2.156 165 L HA 0.399 4.737 4.340 -0.003 0.000 0.208 165 L C 0.932 177.846 176.870 0.074 0.000 1.095 165 L CA 1.978 56.852 54.840 0.057 0.000 0.770 165 L CB -0.571 41.520 42.059 0.054 0.000 0.914 165 L HN 0.900 nan 8.230 nan 0.000 0.439 166 G N -2.178 106.643 108.800 0.036 0.000 2.361 166 G HA2 0.293 4.251 3.960 -0.003 0.000 0.305 166 G HA3 0.293 4.251 3.960 -0.003 0.000 0.305 166 G C -1.794 173.099 174.900 -0.011 0.000 1.367 166 G CA -0.260 44.846 45.100 0.009 0.000 0.951 166 G HN 0.345 nan 8.290 nan 0.000 0.615 167 V N -0.170 119.725 119.914 -0.031 0.000 2.513 167 V HA 0.812 4.930 4.120 -0.003 0.000 0.299 167 V C -0.378 175.689 176.094 -0.045 0.000 1.035 167 V CA -0.687 61.596 62.300 -0.030 0.000 0.889 167 V CB 1.597 33.406 31.823 -0.024 0.000 0.988 167 V HN 1.065 nan 8.190 nan 0.000 0.440 168 V N 6.949 126.843 119.914 -0.034 0.000 2.370 168 V HA 0.419 4.537 4.120 -0.003 0.000 0.283 168 V C -0.128 175.949 176.094 -0.029 0.000 1.023 168 V CA -0.502 61.775 62.300 -0.037 0.000 0.857 168 V CB 1.696 33.504 31.823 -0.026 0.000 0.985 168 V HN 0.725 nan 8.190 nan 0.000 0.443 169 V N 4.774 124.669 119.914 -0.032 0.000 2.348 169 V HA 0.342 4.460 4.120 -0.003 0.000 0.270 169 V C 0.161 176.243 176.094 -0.020 0.000 1.037 169 V CA -0.511 61.775 62.300 -0.024 0.000 0.872 169 V CB 1.175 32.983 31.823 -0.025 0.000 1.002 169 V HN 0.886 nan 8.190 nan 0.000 0.464 170 N N 3.802 122.492 118.700 -0.016 0.000 2.473 170 N HA 0.457 5.195 4.740 -0.003 0.000 0.291 170 N C 0.169 175.673 175.510 -0.011 0.000 1.083 170 N CA -0.555 52.488 53.050 -0.012 0.000 0.951 170 N CB 0.605 39.086 38.487 -0.010 0.000 1.164 170 N HN 0.562 nan 8.380 nan 0.000 0.480 171 R N 0.256 120.751 120.500 -0.009 0.000 3.261 171 R HA -0.173 4.165 4.340 -0.003 0.000 0.257 171 R C -0.708 175.588 176.300 -0.008 0.000 1.014 171 R CA 0.485 56.580 56.100 -0.008 0.000 0.681 171 R CB -2.192 28.103 30.300 -0.007 0.000 1.155 171 R HN 0.551 nan 8.270 nan 0.000 0.424 172 I N -2.661 117.904 120.570 -0.009 0.000 2.676 172 I HA 0.474 4.642 4.170 -0.003 0.000 0.309 172 I C 0.993 177.105 176.117 -0.007 0.000 0.990 172 I CA -0.649 60.646 61.300 -0.009 0.000 1.168 172 I CB 1.328 39.321 38.000 -0.012 0.000 1.343 172 I HN 0.127 nan 8.210 nan 0.000 0.482 173 T N -0.704 113.846 114.554 -0.007 0.000 2.771 173 T HA 0.287 4.635 4.350 -0.003 0.000 0.291 173 T C 1.175 175.872 174.700 -0.006 0.000 0.954 173 T CA 0.032 62.129 62.100 -0.005 0.000 1.045 173 T CB 0.699 69.565 68.868 -0.004 0.000 0.917 173 T HN 0.927 nan 8.240 nan 0.000 0.484 174 T N 1.675 116.226 114.554 -0.005 0.000 3.025 174 T HA -0.135 4.213 4.350 -0.003 0.000 0.270 174 T C 1.684 176.381 174.700 -0.005 0.000 1.126 174 T CA 0.488 62.584 62.100 -0.006 0.000 1.105 174 T CB -0.460 68.406 68.868 -0.004 0.000 0.884 174 T HN 0.418 nan 8.240 nan 0.000 0.522 175 L N 2.315 123.536 121.223 -0.004 0.000 1.955 175 L HA 0.183 4.521 4.340 -0.003 0.000 0.213 175 L C 2.632 179.499 176.870 -0.005 0.000 1.072 175 L CA 2.350 57.188 54.840 -0.004 0.000 0.755 175 L CB -1.291 40.766 42.059 -0.003 0.000 0.888 175 L HN 0.389 nan 8.230 nan 0.000 0.432 176 G N -1.062 107.734 108.800 -0.005 0.000 2.777 176 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.211 176 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.211 176 G C 1.487 176.382 174.900 -0.008 0.000 1.149 176 G CA 0.490 45.587 45.100 -0.006 0.000 0.785 176 G HN 0.688 nan 8.290 nan 0.000 0.536 177 I N 0.270 120.834 120.570 -0.009 0.000 4.215 177 I HA -0.506 3.662 4.170 -0.003 0.000 0.124 177 I C 2.157 178.266 176.117 -0.012 0.000 0.688 177 I CA 2.624 63.917 61.300 -0.012 0.000 0.823 177 I CB -1.071 36.922 38.000 -0.012 0.000 0.678 177 I HN 0.161 nan 8.210 nan 0.000 0.238 178 E N 0.917 121.110 120.200 -0.011 0.000 2.082 178 E HA -0.287 4.061 4.350 -0.003 0.000 0.215 178 E C 2.156 178.750 176.600 -0.010 0.000 1.048 178 E CA 2.877 59.270 56.400 -0.011 0.000 0.869 178 E CB -0.474 29.221 29.700 -0.008 0.000 0.773 178 E HN 0.671 nan 8.360 nan 0.000 0.466 179 M N -0.088 119.507 119.600 -0.008 0.000 2.159 179 M HA -0.138 4.340 4.480 -0.003 0.000 0.263 179 M C 2.359 178.653 176.300 -0.009 0.000 1.063 179 M CA 1.514 56.809 55.300 -0.008 0.000 1.110 179 M CB -0.279 32.318 32.600 -0.006 0.000 1.374 179 M HN 0.220 nan 8.290 nan 0.000 0.411 180 A N 0.676 123.490 122.820 -0.010 0.000 1.877 180 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 180 A C 2.156 179.732 177.584 -0.014 0.000 1.186 180 A CA 2.044 54.074 52.037 -0.011 0.000 0.620 180 A CB -0.682 18.311 19.000 -0.012 0.000 0.822 180 A HN 0.457 nan 8.150 nan 0.000 0.443 181 K N -0.013 120.377 120.400 -0.017 0.000 2.020 181 K HA -0.238 4.080 4.320 -0.003 0.000 0.212 181 K C 1.824 178.413 176.600 -0.019 0.000 1.050 181 K CA 2.039 58.313 56.287 -0.021 0.000 0.929 181 K CB -0.406 32.079 32.500 -0.026 0.000 0.714 181 K HN 0.648 nan 8.250 nan 0.000 0.443 182 N N 0.267 118.958 118.700 -0.015 0.000 2.069 182 N HA -0.211 4.527 4.740 -0.003 0.000 0.191 182 N C 1.862 177.366 175.510 -0.010 0.000 1.031 182 N CA 1.432 54.475 53.050 -0.012 0.000 0.852 182 N CB -0.077 38.404 38.487 -0.009 0.000 1.018 182 N HN 0.343 nan 8.380 nan 0.000 0.423 183 E N 0.933 121.127 120.200 -0.010 0.000 2.058 183 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 183 E C 1.885 178.480 176.600 -0.009 0.000 0.997 183 E CA 0.999 57.394 56.400 -0.009 0.000 0.801 183 E CB 0.031 29.726 29.700 -0.008 0.000 0.746 183 E HN 0.353 nan 8.360 nan 0.000 0.450 184 I N 0.809 121.371 120.570 -0.012 0.000 2.202 184 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 184 I C 2.230 178.339 176.117 -0.013 0.000 1.091 184 I CA 1.136 62.429 61.300 -0.013 0.000 1.368 184 I CB -0.300 37.691 38.000 -0.016 0.000 1.058 184 I HN 0.137 nan 8.210 nan 0.000 0.410 185 E N 0.994 121.185 120.200 -0.015 0.000 2.209 185 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 185 E C 2.254 178.848 176.600 -0.009 0.000 0.993 185 E CA 1.226 57.618 56.400 -0.014 0.000 0.819 185 E CB -0.122 29.569 29.700 -0.016 0.000 0.745 185 E HN 0.532 nan 8.360 nan 0.000 0.477 186 A N 0.983 123.798 122.820 -0.008 0.000 1.930 186 A HA -0.077 4.241 4.320 -0.003 0.000 0.215 186 A C 2.115 179.696 177.584 -0.005 0.000 1.176 186 A CA 0.592 52.625 52.037 -0.006 0.000 0.632 186 A CB -0.305 18.692 19.000 -0.005 0.000 0.819 186 A HN 0.098 nan 8.150 nan 0.000 0.445 187 I N 0.313 120.880 120.570 -0.006 0.000 2.202 187 I HA -0.157 4.011 4.170 -0.003 0.000 0.242 187 I C 1.511 177.625 176.117 -0.005 0.000 1.091 187 I CA 1.201 62.497 61.300 -0.005 0.000 1.368 187 I CB -0.204 37.792 38.000 -0.006 0.000 1.058 187 I HN 0.415 nan 8.210 nan 0.000 0.410 188 L N 0.156 121.376 121.223 -0.006 0.000 3.154 188 L HA 0.371 4.709 4.340 -0.003 0.000 0.266 188 L C -0.072 176.796 176.870 -0.004 0.000 1.300 188 L CA -0.477 54.361 54.840 -0.005 0.000 1.028 188 L CB -0.831 41.225 42.059 -0.006 0.000 1.412 188 L HN 0.358 nan 8.230 nan 0.000 0.564 189 E N 0.602 120.799 120.200 -0.004 0.000 1.477 189 E HA -0.067 4.281 4.350 -0.003 0.000 0.193 189 E C -0.176 176.423 176.600 -0.001 0.000 1.137 189 E CA 0.597 56.995 56.400 -0.002 0.000 0.566 189 E CB -1.204 28.495 29.700 -0.001 0.000 1.013 189 E HN 0.697 nan 8.360 nan 0.000 0.267 190 A N 1.998 124.815 122.820 -0.004 0.000 2.601 190 A HA 0.613 4.931 4.320 -0.003 0.000 0.291 190 A C -1.204 176.374 177.584 -0.009 0.000 1.075 190 A CA -0.816 51.219 52.037 -0.003 0.000 0.671 190 A CB 1.516 20.514 19.000 -0.003 0.000 1.277 190 A HN 0.299 nan 8.150 nan 0.000 0.417 191 K N 0.607 121.001 120.400 -0.010 0.000 2.201 191 K HA 0.550 4.868 4.320 -0.003 0.000 0.278 191 K C -0.290 176.277 176.600 -0.055 0.000 1.027 191 K CA -0.443 55.828 56.287 -0.026 0.000 0.909 191 K CB 1.244 33.735 32.500 -0.014 0.000 1.062 191 K HN 1.095 nan 8.250 nan 0.000 0.465 192 V N 4.981 124.852 119.914 -0.071 0.000 2.461 192 V HA 0.292 4.410 4.120 -0.003 0.000 0.275 192 V C 0.468 176.462 176.094 -0.166 0.000 1.047 192 V CA -0.212 62.033 62.300 -0.092 0.000 0.955 192 V CB 0.557 32.339 31.823 -0.069 0.000 0.988 192 V HN 0.851 nan 8.190 nan 0.000 0.471 193 I N 2.128 122.566 120.570 -0.220 0.000 4.025 193 I HA 0.762 4.930 4.170 -0.003 0.000 0.336 193 I C 0.628 176.567 176.117 -0.297 0.000 1.390 193 I CA 0.074 61.119 61.300 -0.426 0.000 1.099 193 I CB 0.299 37.913 38.000 -0.643 0.000 1.049 193 I HN 0.790 nan 8.210 nan 0.000 0.394 194 G N 2.089 110.792 108.800 -0.162 0.000 2.761 194 G HA2 0.611 4.569 3.960 -0.003 0.000 0.296 194 G HA3 0.611 4.569 3.960 -0.003 0.000 0.296 194 G C -1.565 173.296 174.900 -0.065 0.000 1.416 194 G CA -0.485 44.556 45.100 -0.099 0.000 1.105 194 G HN 0.118 nan 8.290 nan 0.000 0.565 195 L N 3.942 125.135 121.223 -0.050 0.000 2.366 195 L HA 0.408 4.746 4.340 -0.003 0.000 0.266 195 L C -0.390 176.466 176.870 -0.023 0.000 1.010 195 L CA -0.871 53.948 54.840 -0.035 0.000 0.879 195 L CB 1.539 43.578 42.059 -0.034 0.000 1.228 195 L HN 0.336 nan 8.230 nan 0.000 0.439 196 I N 4.882 125.441 120.570 -0.019 0.000 2.291 196 I HA 0.268 4.436 4.170 -0.003 0.000 0.292 196 I C -1.948 174.164 176.117 -0.009 0.000 1.064 196 I CA -2.481 58.812 61.300 -0.011 0.000 1.269 196 I CB 0.287 38.281 38.000 -0.009 0.000 1.418 196 I HN 0.251 nan 8.210 nan 0.000 0.485 197 P HA 0.032 nan 4.420 nan 0.000 0.269 197 P C -0.040 177.258 177.300 -0.003 0.000 1.209 197 P CA -0.272 62.825 63.100 -0.005 0.000 0.776 197 P CB 0.912 32.610 31.700 -0.003 0.000 0.876 198 E N 1.665 121.863 120.200 -0.003 0.000 2.558 198 E HA 0.025 4.373 4.350 -0.003 0.000 0.255 198 E C -0.711 175.889 176.600 0.000 0.000 0.968 198 E CA 0.902 57.301 56.400 -0.002 0.000 0.939 198 E CB -0.162 29.536 29.700 -0.003 0.000 0.921 198 E HN 0.252 nan 8.360 nan 0.000 0.477 199 D N 4.417 124.818 120.400 0.002 0.000 2.890 199 D HA 0.262 4.900 4.640 -0.003 0.000 0.233 199 D C -2.240 174.065 176.300 0.007 0.000 1.306 199 D CA -1.977 52.026 54.000 0.005 0.000 0.929 199 D CB 1.743 42.547 40.800 0.007 0.000 1.512 199 D HN 0.187 nan 8.370 nan 0.000 0.568 200 P HA -0.112 nan 4.420 nan 0.000 0.217 200 P C 1.034 178.346 177.300 0.020 0.000 1.148 200 P CA 0.761 63.869 63.100 0.013 0.000 0.828 200 P CB 0.474 32.183 31.700 0.016 0.000 0.783 201 E N -0.494 119.720 120.200 0.024 0.000 2.209 201 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 201 E C 1.950 178.568 176.600 0.030 0.000 0.993 201 E CA 1.033 57.453 56.400 0.033 0.000 0.819 201 E CB -0.845 28.872 29.700 0.029 0.000 0.745 201 E HN 0.216 nan 8.360 nan 0.000 0.477 202 V N -0.087 119.837 119.914 0.017 0.000 3.041 202 V HA -0.019 4.099 4.120 -0.003 0.000 0.260 202 V C 2.177 178.272 176.094 0.001 0.000 1.105 202 V CA 1.140 63.447 62.300 0.011 0.000 1.125 202 V CB -0.125 31.701 31.823 0.006 0.000 0.730 202 V HN 0.059 nan 8.190 nan 0.000 0.479 203 R N 0.201 120.700 120.500 -0.002 0.000 2.075 203 R HA 0.046 4.384 4.340 -0.003 0.000 0.226 203 R C 2.520 178.796 176.300 -0.040 0.000 1.114 203 R CA 1.286 57.372 56.100 -0.023 0.000 0.972 203 R CB -0.157 30.131 30.300 -0.020 0.000 0.869 203 R HN 0.507 nan 8.270 nan 0.000 0.437 204 R N -0.102 120.401 120.500 0.005 0.000 2.115 204 R HA -0.005 4.333 4.340 -0.003 0.000 0.230 204 R C 2.247 178.594 176.300 0.078 0.000 1.111 204 R CA 1.060 57.188 56.100 0.047 0.000 0.976 204 R CB -0.227 30.178 30.300 0.175 0.000 0.870 204 R HN 0.166 nan 8.270 nan 0.000 0.445 205 A N 1.663 124.521 122.820 0.064 0.000 1.877 205 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 205 A C 2.421 180.017 177.584 0.021 0.000 1.186 205 A CA 1.739 53.817 52.037 0.067 0.000 0.620 205 A CB -0.651 18.374 19.000 0.042 0.000 0.822 205 A HN 0.375 nan 8.150 nan 0.000 0.443 206 A N -0.117 122.687 122.820 -0.027 0.000 1.877 206 A HA 0.135 4.453 4.320 -0.003 0.000 0.216 206 A C 2.510 180.021 177.584 -0.122 0.000 1.186 206 A CA 2.234 54.237 52.037 -0.056 0.000 0.620 206 A CB -1.121 17.844 19.000 -0.058 0.000 0.822 206 A HN 1.165 nan 8.150 nan 0.000 0.443 207 A N -2.044 120.629 122.820 -0.245 0.000 2.019 207 A HA -0.044 4.274 4.320 -0.003 0.000 0.219 207 A C 1.761 179.002 177.584 -0.572 0.000 1.164 207 A CA 1.458 53.209 52.037 -0.477 0.000 0.644 207 A CB -0.622 17.934 19.000 -0.740 0.000 0.805 207 A HN 0.693 nan 8.150 nan 0.000 0.449 208 Y N -1.880 118.419 120.300 -0.003 0.000 2.481 208 Y HA 0.388 4.935 4.550 -0.004 0.000 0.247 208 Y C 1.627 177.525 175.900 -0.004 0.000 1.151 208 Y CA 0.141 58.239 58.100 -0.003 0.000 1.238 208 Y CB 0.564 39.023 38.460 -0.002 0.000 1.179 208 Y HN 0.396 nan 8.280 nan 0.000 0.524 209 G N 1.575 110.426 108.800 0.086 0.000 2.147 209 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.244 209 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.244 209 G C -0.061 174.873 174.900 0.056 0.000 1.005 209 G CA 0.169 45.302 45.100 0.055 0.000 0.713 209 G HN 0.317 nan 8.290 nan 0.000 0.515 210 K N 0.918 121.359 120.400 0.067 0.000 2.545 210 K HA 0.497 4.815 4.320 -0.003 0.000 0.252 210 K C -2.466 174.160 176.600 0.044 0.000 0.948 210 K CA -2.315 54.003 56.287 0.051 0.000 0.827 210 K CB 2.401 34.934 32.500 0.055 0.000 1.128 210 K HN -0.006 nan 8.250 nan 0.000 0.429 211 P HA -0.108 nan 4.420 nan 0.000 0.261 211 P C 1.223 178.540 177.300 0.029 0.000 1.173 211 P CA -0.038 63.078 63.100 0.027 0.000 0.760 211 P CB 0.683 32.397 31.700 0.023 0.000 0.783 212 V N 2.746 122.676 119.914 0.027 0.000 2.313 212 V HA -0.287 3.831 4.120 -0.003 0.000 0.253 212 V C 2.252 178.361 176.094 0.024 0.000 1.070 212 V CA 2.036 64.352 62.300 0.026 0.000 1.057 212 V CB -1.921 29.915 31.823 0.022 0.000 0.653 212 V HN 0.301 nan 8.190 nan 0.000 0.450 213 V N 0.118 120.045 119.914 0.022 0.000 2.568 213 V HA -0.218 3.900 4.120 -0.003 0.000 0.253 213 V C 2.315 178.422 176.094 0.022 0.000 1.072 213 V CA 2.427 64.740 62.300 0.022 0.000 1.084 213 V CB -0.580 31.257 31.823 0.023 0.000 0.676 213 V HN 0.529 nan 8.190 nan 0.000 0.469 214 L N -1.376 119.861 121.223 0.022 0.000 2.388 214 L HA 0.138 4.476 4.340 -0.003 0.000 0.209 214 L C 2.530 179.412 176.870 0.020 0.000 1.061 214 L CA 0.618 55.471 54.840 0.021 0.000 0.834 214 L CB -0.438 41.634 42.059 0.022 0.000 1.029 214 L HN 0.114 nan 8.230 nan 0.000 0.473 215 R N 0.320 120.835 120.500 0.025 0.000 2.066 215 R HA -0.000 4.338 4.340 -0.003 0.000 0.232 215 R C 0.141 176.453 176.300 0.021 0.000 1.131 215 R CA 1.256 57.372 56.100 0.026 0.000 0.955 215 R CB 0.231 30.555 30.300 0.040 0.000 0.851 215 R HN 0.123 nan 8.270 nan 0.000 0.432 216 S N 0.554 116.267 115.700 0.022 0.000 2.216 216 S HA 0.264 4.732 4.470 -0.003 0.000 0.156 216 S C -2.326 172.284 174.600 0.017 0.000 1.665 216 S CA -1.033 57.178 58.200 0.018 0.000 1.262 216 S CB 1.889 65.101 63.200 0.021 0.000 1.207 216 S HN 0.158 nan 8.310 nan 0.000 0.427 217 P HA -0.115 nan 4.420 nan 0.000 0.218 217 P C 1.123 178.431 177.300 0.013 0.000 1.146 217 P CA 0.986 64.095 63.100 0.015 0.000 0.813 217 P CB 0.169 31.877 31.700 0.013 0.000 0.778 218 N N -0.825 117.882 118.700 0.012 0.000 2.254 218 N HA 0.004 4.742 4.740 -0.003 0.000 0.190 218 N C 0.033 175.549 175.510 0.010 0.000 1.107 218 N CA 0.038 53.095 53.050 0.011 0.000 0.869 218 N CB 0.228 38.721 38.487 0.009 0.000 0.983 218 N HN 0.089 nan 8.380 nan 0.000 0.487 219 S N 1.270 116.977 115.700 0.012 0.000 2.568 219 S HA 0.149 4.617 4.470 -0.003 0.000 0.282 219 S C -1.278 173.328 174.600 0.010 0.000 1.338 219 S CA -0.920 57.287 58.200 0.011 0.000 1.045 219 S CB 1.347 64.555 63.200 0.014 0.000 0.873 219 S HN 0.085 nan 8.310 nan 0.000 0.516 220 P HA -0.100 nan 4.420 nan 0.000 0.219 220 P C 1.380 178.684 177.300 0.006 0.000 1.146 220 P CA 1.683 64.786 63.100 0.006 0.000 0.808 220 P CB -0.277 31.425 31.700 0.004 0.000 0.779 221 A N 0.724 123.548 122.820 0.007 0.000 1.873 221 A HA -0.003 4.315 4.320 -0.003 0.000 0.215 221 A C 2.524 180.113 177.584 0.008 0.000 1.186 221 A CA 2.043 54.083 52.037 0.006 0.000 0.616 221 A CB -1.525 17.479 19.000 0.007 0.000 0.823 221 A HN 0.213 nan 8.150 nan 0.000 0.442 222 A N -0.063 122.764 122.820 0.012 0.000 1.883 222 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 222 A C 2.247 179.840 177.584 0.015 0.000 1.186 222 A CA 1.660 53.706 52.037 0.014 0.000 0.624 222 A CB -0.524 18.486 19.000 0.016 0.000 0.822 222 A HN 0.541 nan 8.150 nan 0.000 0.444 223 R N -0.638 119.870 120.500 0.013 0.000 2.096 223 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 223 R C 2.415 178.723 176.300 0.014 0.000 1.127 223 R CA 1.151 57.259 56.100 0.014 0.000 0.968 223 R CB -0.442 29.865 30.300 0.012 0.000 0.861 223 R HN 0.531 nan 8.270 nan 0.000 0.440 224 A N 0.970 123.796 122.820 0.009 0.000 1.930 224 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 224 A C 2.086 179.674 177.584 0.007 0.000 1.175 224 A CA 1.093 53.132 52.037 0.004 0.000 0.627 224 A CB -0.320 18.678 19.000 -0.002 0.000 0.815 224 A HN 0.174 nan 8.150 nan 0.000 0.443 225 I N -0.136 120.441 120.570 0.011 0.000 2.353 225 I HA -0.159 4.009 4.170 -0.003 0.000 0.248 225 I C 2.465 178.598 176.117 0.026 0.000 1.119 225 I CA 1.301 62.610 61.300 0.016 0.000 1.417 225 I CB -0.113 37.896 38.000 0.015 0.000 1.078 225 I HN 0.313 nan 8.210 nan 0.000 0.421 226 V N -1.064 118.867 119.914 0.028 0.000 2.667 226 V HA -0.177 3.941 4.120 -0.003 0.000 0.252 226 V C 2.114 178.235 176.094 0.045 0.000 1.065 226 V CA 1.667 63.990 62.300 0.038 0.000 1.083 226 V CB -0.416 31.427 31.823 0.035 0.000 0.692 226 V HN 0.461 nan 8.190 nan 0.000 0.468 227 E N 0.085 120.308 120.200 0.039 0.000 2.051 227 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 227 E C 2.084 178.725 176.600 0.069 0.000 0.991 227 E CA 1.836 58.264 56.400 0.046 0.000 0.799 227 E CB -0.205 29.512 29.700 0.028 0.000 0.748 227 E HN 0.652 nan 8.360 nan 0.000 0.449 228 L N 0.573 121.827 121.223 0.051 0.000 2.093 228 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 228 L C 2.174 179.108 176.870 0.106 0.000 1.085 228 L CA 2.104 56.983 54.840 0.065 0.000 0.755 228 L CB -0.560 41.512 42.059 0.022 0.000 0.904 228 L HN 0.134 nan 8.230 nan 0.000 0.435 229 A N -0.460 122.403 122.820 0.072 0.000 1.972 229 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 229 A C 2.103 179.728 177.584 0.069 0.000 1.169 229 A CA 2.012 54.085 52.037 0.059 0.000 0.635 229 A CB -0.987 18.044 19.000 0.051 0.000 0.810 229 A HN 0.693 nan 8.150 nan 0.000 0.446 230 N N -2.005 116.747 118.700 0.087 0.000 2.142 230 N HA -0.175 4.563 4.740 -0.003 0.000 0.186 230 N C 1.731 177.292 175.510 0.084 0.000 1.023 230 N CA 1.495 54.595 53.050 0.084 0.000 0.852 230 N CB -0.317 38.218 38.487 0.081 0.000 0.998 230 N HN 0.632 nan 8.380 nan 0.000 0.424 231 Y N 1.742 122.045 120.300 0.005 0.000 2.145 231 Y HA -0.149 4.398 4.550 -0.004 0.000 0.286 231 Y C 1.953 177.847 175.900 -0.010 0.000 1.145 231 Y CA 1.417 59.517 58.100 -0.000 0.000 1.148 231 Y CB -0.208 38.251 38.460 -0.002 0.000 0.981 231 Y HN 0.026 nan 8.280 nan 0.000 0.507 232 I N 0.283 120.924 120.570 0.118 0.000 2.179 232 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 232 I C 1.806 177.858 176.117 -0.109 0.000 1.088 232 I CA 0.669 61.972 61.300 0.006 0.000 1.357 232 I CB -0.853 37.177 38.000 0.050 0.000 1.051 232 I HN 0.291 nan 8.210 nan 0.000 0.409 233 A N 0.000 122.761 122.820 -0.098 0.000 2.254 233 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 233 A CA 0.000 51.953 52.037 -0.139 0.000 0.836 233 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486