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 1ht2_1_J DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.024 0.000 1.109 1 T CA 0.000 62.116 62.100 0.027 0.000 1.349 1 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 2 T N 2.284 116.847 114.554 0.015 0.000 3.335 2 T HA 0.513 4.863 4.350 0.000 0.000 0.321 2 T C -1.044 173.658 174.700 0.004 0.000 0.960 2 T CA -0.660 61.447 62.100 0.012 0.000 1.034 2 T CB 0.632 69.522 68.868 0.037 0.000 1.040 2 T HN 0.690 nan 8.240 nan 0.000 0.454 3 I N 3.709 124.274 120.570 -0.008 0.000 2.354 3 I HA 0.545 4.715 4.170 0.000 0.000 0.292 3 I C -0.189 175.926 176.117 -0.003 0.000 0.989 3 I CA -0.923 60.375 61.300 -0.003 0.000 1.188 3 I CB 1.473 39.476 38.000 0.004 0.000 1.342 3 I HN 0.340 nan 8.210 nan 0.000 0.457 4 V N 4.965 124.876 119.914 -0.006 0.000 2.531 4 V HA 0.497 4.617 4.120 0.000 0.000 0.301 4 V C -0.055 176.034 176.094 -0.009 0.000 1.034 4 V CA -0.524 61.769 62.300 -0.011 0.000 0.865 4 V CB 1.988 33.798 31.823 -0.022 0.000 0.995 4 V HN 0.815 nan 8.190 nan 0.000 0.424 5 S N 3.522 119.221 115.700 -0.001 0.000 2.521 5 S HA 0.903 5.373 4.470 0.000 0.000 0.295 5 S C -0.924 173.681 174.600 0.010 0.000 1.098 5 S CA -0.359 57.845 58.200 0.006 0.000 0.999 5 S CB 1.660 64.868 63.200 0.013 0.000 1.034 5 S HN 0.509 nan 8.310 nan 0.000 0.483 6 V N 3.887 123.811 119.914 0.016 0.000 3.158 6 V HA 0.745 4.865 4.120 0.000 0.000 0.311 6 V C -0.473 175.647 176.094 0.043 0.000 1.181 6 V CA -1.045 61.268 62.300 0.022 0.000 1.054 6 V CB 2.300 34.130 31.823 0.010 0.000 1.085 6 V HN 0.866 nan 8.190 nan 0.000 0.446 7 R N 1.645 122.174 120.500 0.048 0.000 2.549 7 R HA 0.575 4.915 4.340 0.000 0.000 0.291 7 R C -1.376 174.961 176.300 0.062 0.000 1.164 7 R CA -0.557 55.591 56.100 0.079 0.000 0.973 7 R CB 1.554 31.913 30.300 0.097 0.000 1.210 7 R HN 0.864 nan 8.270 nan 0.000 0.422 8 R N 3.121 123.653 120.500 0.053 0.000 2.626 8 R HA 0.246 4.586 4.340 0.000 0.000 0.274 8 R C -0.918 175.368 176.300 -0.024 0.000 1.031 8 R CA -0.638 55.469 56.100 0.011 0.000 0.898 8 R CB 1.202 31.491 30.300 -0.019 0.000 1.222 8 R HN 0.800 nan 8.270 nan 0.000 0.455 9 N N 1.862 120.538 118.700 -0.041 0.000 2.650 9 N HA -0.194 4.546 4.740 0.000 0.000 0.272 9 N C 0.381 175.837 175.510 -0.091 0.000 1.058 9 N CA 1.562 54.564 53.050 -0.080 0.000 0.765 9 N CB -1.120 37.280 38.487 -0.145 0.000 0.902 9 N HN 1.054 nan 8.380 nan 0.000 0.551 10 G N -0.404 108.266 108.800 -0.216 0.000 2.321 10 G HA2 -0.332 3.628 3.960 0.000 0.000 0.287 10 G HA3 -0.332 3.628 3.960 0.000 0.000 0.287 10 G C -0.396 174.035 174.900 -0.782 0.000 1.018 10 G CA 0.977 45.534 45.100 -0.906 0.000 0.855 10 G HN 0.905 nan 8.290 nan 0.000 0.507 11 H N -2.013 116.803 119.070 -0.423 0.000 2.782 11 H HA 0.655 5.211 4.556 0.000 0.000 0.347 11 H C -0.538 174.797 175.328 0.011 0.000 1.038 11 H CA -0.330 55.617 56.048 -0.169 0.000 1.255 11 H CB 2.232 31.923 29.762 -0.119 0.000 1.623 11 H HN 0.401 nan 8.280 nan 0.000 0.525 12 V N 4.895 124.904 119.914 0.157 0.000 2.656 12 V HA 0.817 4.937 4.120 0.000 0.000 0.307 12 V C -1.021 175.121 176.094 0.079 0.000 1.051 12 V CA -0.600 61.784 62.300 0.140 0.000 0.893 12 V CB 1.666 33.591 31.823 0.170 0.000 0.999 12 V HN 0.698 nan 8.190 nan 0.000 0.426 13 V N 4.989 124.936 119.914 0.054 0.000 3.159 13 V HA 0.746 4.866 4.120 0.000 0.000 0.308 13 V C -1.235 174.867 176.094 0.014 0.000 1.190 13 V CA -0.726 61.590 62.300 0.027 0.000 1.037 13 V CB 2.259 34.093 31.823 0.018 0.000 1.060 13 V HN 0.808 nan 8.190 nan 0.000 0.437 14 I N 2.024 122.595 120.570 0.003 0.000 2.569 14 I HA 0.856 5.026 4.170 0.000 0.000 0.290 14 I C -0.201 175.910 176.117 -0.010 0.000 1.088 14 I CA -0.717 60.583 61.300 0.001 0.000 1.047 14 I CB 2.023 40.028 38.000 0.009 0.000 1.237 14 I HN 1.106 nan 8.210 nan 0.000 0.421 15 A N 4.077 126.886 122.820 -0.019 0.000 2.422 15 A HA 0.951 5.271 4.320 0.000 0.000 0.302 15 A C -0.602 176.977 177.584 -0.008 0.000 1.041 15 A CA -0.515 51.501 52.037 -0.035 0.000 0.708 15 A CB 1.919 20.857 19.000 -0.104 0.000 1.257 15 A HN 0.837 nan 8.150 nan 0.000 0.414 16 G N 0.833 109.651 108.800 0.030 0.000 2.642 16 G HA2 0.625 4.585 3.960 0.000 0.000 0.293 16 G HA3 0.625 4.585 3.960 0.000 0.000 0.293 16 G C -1.119 173.865 174.900 0.140 0.000 1.341 16 G CA -0.360 44.776 45.100 0.058 0.000 0.916 16 G HN 0.853 nan 8.290 nan 0.000 0.474 17 D N -1.108 119.371 120.400 0.132 0.000 2.506 17 D HA 0.493 5.133 4.640 0.000 0.000 0.272 17 D C 0.596 177.018 176.300 0.203 0.000 1.214 17 D CA -0.305 53.794 54.000 0.165 0.000 1.067 17 D CB 1.797 42.648 40.800 0.085 0.000 1.117 17 D HN 0.651 nan 8.370 nan 0.000 0.578 18 G N -0.736 108.223 108.800 0.265 0.000 4.432 18 G HA2 0.091 4.051 3.960 0.000 0.000 0.294 18 G HA3 0.091 4.051 3.960 0.000 0.000 0.294 18 G C -0.122 174.786 174.900 0.013 0.000 1.141 18 G CA -0.381 44.825 45.100 0.177 0.000 0.895 18 G HN 0.485 nan 8.290 nan 0.000 0.548 19 Q N 0.982 120.800 119.800 0.031 0.000 2.278 19 Q HA 0.690 5.030 4.340 0.000 0.000 0.257 19 Q C -0.547 175.465 176.000 0.022 0.000 0.928 19 Q CA -0.565 55.249 55.803 0.018 0.000 0.932 19 Q CB 1.499 30.261 28.738 0.041 0.000 1.221 19 Q HN 0.194 nan 8.270 nan 0.000 0.434 20 A N 3.397 126.225 122.820 0.014 0.000 2.330 20 A HA 0.708 5.028 4.320 0.000 0.000 0.327 20 A C -0.796 176.817 177.584 0.047 0.000 1.155 20 A CA -0.475 51.575 52.037 0.021 0.000 0.803 20 A CB 1.651 20.657 19.000 0.009 0.000 1.208 20 A HN 0.732 nan 8.150 nan 0.000 0.477 21 T N 1.860 116.456 114.554 0.069 0.000 2.863 21 T HA 0.594 4.944 4.350 0.000 0.000 0.285 21 T C -0.916 173.828 174.700 0.075 0.000 1.009 21 T CA -0.242 61.922 62.100 0.105 0.000 0.989 21 T CB 1.301 70.316 68.868 0.245 0.000 1.004 21 T HN 0.566 nan 8.240 nan 0.000 0.455 22 L N 2.733 123.999 121.223 0.071 0.000 2.415 22 L HA 0.588 4.928 4.340 0.000 0.000 0.268 22 L C 0.778 177.686 176.870 0.064 0.000 0.984 22 L CA 0.455 55.326 54.840 0.051 0.000 0.853 22 L CB 0.149 42.228 42.059 0.034 0.000 1.215 22 L HN 0.979 nan 8.230 nan 0.000 0.419 23 G N 3.911 112.754 108.800 0.073 0.000 2.595 23 G HA2 -0.353 3.607 3.960 0.000 0.000 0.297 23 G HA3 -0.353 3.607 3.960 0.000 0.000 0.297 23 G C 0.484 175.454 174.900 0.118 0.000 1.181 23 G CA 0.469 45.616 45.100 0.080 0.000 0.963 23 G HN 0.615 nan 8.290 nan 0.000 0.541 24 N N 2.021 120.766 118.700 0.076 0.000 2.282 24 N HA 0.314 5.054 4.740 0.000 0.000 0.240 24 N C 0.321 175.849 175.510 0.030 0.000 1.182 24 N CA 1.085 54.169 53.050 0.055 0.000 0.874 24 N CB 1.078 39.584 38.487 0.032 0.000 1.126 24 N HN 1.085 nan 8.380 nan 0.000 0.516 25 T N -3.003 111.576 114.554 0.042 0.000 2.896 25 T HA 0.499 4.849 4.350 0.000 0.000 0.297 25 T C -0.336 174.384 174.700 0.033 0.000 1.108 25 T CA -0.619 61.496 62.100 0.025 0.000 1.004 25 T CB 1.958 70.837 68.868 0.018 0.000 1.159 25 T HN -0.237 nan 8.240 nan 0.000 0.499 26 V N 4.254 124.179 119.914 0.019 0.000 2.432 26 V HA 0.250 4.370 4.120 0.000 0.000 0.271 26 V C 1.599 177.701 176.094 0.012 0.000 1.046 26 V CA -0.459 61.853 62.300 0.020 0.000 0.945 26 V CB 0.770 32.598 31.823 0.007 0.000 0.992 26 V HN 1.085 nan 8.190 nan 0.000 0.471 27 M N 3.971 123.580 119.600 0.015 0.000 2.287 27 M HA 0.192 4.672 4.480 0.000 0.000 0.266 27 M C 0.743 177.039 176.300 -0.007 0.000 1.079 27 M CA 1.565 56.869 55.300 0.008 0.000 1.146 27 M CB 0.269 32.877 32.600 0.014 0.000 1.374 27 M HN 0.586 nan 8.290 nan 0.000 0.435 28 K N -1.193 119.198 120.400 -0.016 0.000 2.562 28 K HA 0.391 4.711 4.320 0.000 0.000 0.267 28 K C -0.269 176.292 176.600 -0.065 0.000 0.938 28 K CA -0.129 56.132 56.287 -0.044 0.000 0.840 28 K CB 1.553 34.027 32.500 -0.043 0.000 1.390 28 K HN 0.047 nan 8.250 nan 0.000 0.428 29 G N 1.674 110.406 108.800 -0.113 0.000 3.062 29 G HA2 0.018 3.978 3.960 0.000 0.000 0.228 29 G HA3 0.018 3.978 3.960 0.000 0.000 0.228 29 G C 0.010 174.703 174.900 -0.344 0.000 1.094 29 G CA -0.203 44.812 45.100 -0.142 0.000 0.782 29 G HN 0.760 nan 8.290 nan 0.000 0.541 30 N N 0.241 118.642 118.700 -0.499 0.000 2.541 30 N HA 0.249 4.989 4.740 0.000 0.000 0.297 30 N C -0.615 174.530 175.510 -0.608 0.000 1.503 30 N CA -0.426 51.954 53.050 -1.117 0.000 0.919 30 N CB 1.342 39.206 38.487 -1.038 0.000 1.305 30 N HN -0.136 nan 8.380 nan 0.000 0.501 31 V N 1.147 120.910 119.914 -0.252 0.000 2.521 31 V HA 0.019 4.139 4.120 0.000 0.000 0.286 31 V C 0.707 176.869 176.094 0.113 0.000 1.034 31 V CA -0.207 62.070 62.300 -0.039 0.000 1.045 31 V CB 0.772 32.586 31.823 -0.015 0.000 0.974 31 V HN 0.407 nan 8.190 nan 0.000 0.480 32 K N 4.620 125.122 120.400 0.170 0.000 2.310 32 K HA 0.238 4.558 4.320 0.000 0.000 0.290 32 K C 0.608 177.346 176.600 0.230 0.000 1.077 32 K CA -0.115 56.321 56.287 0.247 0.000 0.922 32 K CB 0.279 32.917 32.500 0.230 0.000 1.057 32 K HN 0.628 nan 8.250 nan 0.000 0.479 33 K N 2.224 122.712 120.400 0.148 0.000 2.374 33 K HA 0.138 4.458 4.320 0.000 0.000 0.202 33 K C -0.689 176.026 176.600 0.191 0.000 1.040 33 K CA -0.136 56.142 56.287 -0.015 0.000 1.085 33 K CB 1.185 33.542 32.500 -0.237 0.000 0.873 33 K HN 0.216 nan 8.250 nan 0.000 0.539 34 V N 2.970 122.995 119.914 0.185 0.000 2.357 34 V HA 0.275 4.395 4.120 0.000 0.000 0.281 34 V C 0.095 176.219 176.094 0.050 0.000 1.015 34 V CA -0.845 61.525 62.300 0.117 0.000 0.827 34 V CB 1.127 32.983 31.823 0.054 0.000 1.018 34 V HN 0.206 nan 8.190 nan 0.000 0.432 35 R N 3.304 123.773 120.500 -0.052 0.000 1.832 35 R HA 0.759 5.099 4.340 0.000 0.000 0.134 35 R C -0.303 175.892 176.300 -0.175 0.000 0.929 35 R CA -0.878 55.133 56.100 -0.148 0.000 1.715 35 R CB 0.684 30.793 30.300 -0.317 0.000 1.392 35 R HN 0.436 nan 8.270 nan 0.000 0.655 36 R N -0.327 120.033 120.500 -0.234 0.000 2.644 36 R HA 0.419 4.759 4.340 0.000 0.000 0.257 36 R C -1.353 174.846 176.300 -0.168 0.000 1.082 36 R CA -0.314 55.690 56.100 -0.159 0.000 0.927 36 R CB 1.605 31.854 30.300 -0.086 0.000 1.258 36 R HN 0.339 nan 8.270 nan 0.000 0.459 37 L N 0.820 121.990 121.223 -0.087 0.000 2.170 37 L HA 0.510 4.850 4.340 0.000 0.000 0.247 37 L C -0.377 176.553 176.870 0.101 0.000 1.078 37 L CA -1.152 53.681 54.840 -0.012 0.000 0.936 37 L CB 0.377 42.461 42.059 0.042 0.000 1.528 37 L HN 0.684 nan 8.230 nan 0.000 0.455 38 Y N 2.878 123.153 120.300 -0.041 0.000 2.995 38 Y HA -0.323 4.227 4.550 0.000 0.000 0.201 38 Y C 0.304 176.180 175.900 -0.041 0.000 1.337 38 Y CA 0.616 58.688 58.100 -0.048 0.000 0.814 38 Y CB -1.594 36.830 38.460 -0.060 0.000 1.271 38 Y HN 0.722 nan 8.280 nan 0.000 0.390 39 N N 1.692 120.307 118.700 -0.142 0.000 2.688 39 N HA -0.218 4.522 4.740 0.000 0.000 0.258 39 N C -0.560 174.900 175.510 -0.083 0.000 1.016 39 N CA 1.376 54.332 53.050 -0.157 0.000 0.747 39 N CB -0.911 37.408 38.487 -0.280 0.000 0.895 39 N HN 0.610 nan 8.380 nan 0.000 0.543 40 D N -1.662 118.716 120.400 -0.036 0.000 2.692 40 D HA -0.227 4.413 4.640 0.000 0.000 0.233 40 D C 0.737 177.041 176.300 0.005 0.000 1.172 40 D CA 1.341 55.330 54.000 -0.018 0.000 0.636 40 D CB -0.318 40.466 40.800 -0.027 0.000 1.028 40 D HN 0.711 nan 8.370 nan 0.000 0.419 41 K N -1.312 119.119 120.400 0.051 0.000 2.380 41 K HA 0.176 4.496 4.320 0.000 0.000 0.200 41 K C 0.499 177.151 176.600 0.087 0.000 1.201 41 K CA 0.043 56.382 56.287 0.086 0.000 0.916 41 K CB 1.096 33.706 32.500 0.183 0.000 1.187 41 K HN -0.039 nan 8.250 nan 0.000 0.498 42 V N 5.003 124.987 119.914 0.117 0.000 2.350 42 V HA 0.272 4.392 4.120 0.000 0.000 0.276 42 V C 0.078 176.192 176.094 0.035 0.000 1.028 42 V CA -0.836 61.514 62.300 0.083 0.000 0.860 42 V CB 0.730 32.627 31.823 0.123 0.000 0.990 42 V HN 0.205 nan 8.190 nan 0.000 0.453 43 I N 2.726 123.300 120.570 0.007 0.000 2.713 43 I HA 0.958 5.128 4.170 0.000 0.000 0.300 43 I C 0.090 176.166 176.117 -0.069 0.000 1.009 43 I CA -0.235 61.042 61.300 -0.038 0.000 1.305 43 I CB 1.579 39.567 38.000 -0.020 0.000 1.430 43 I HN 0.618 nan 8.210 nan 0.000 0.546 44 A N 2.653 125.392 122.820 -0.136 0.000 2.612 44 A HA 0.879 5.199 4.320 0.000 0.000 0.293 44 A C -0.623 176.920 177.584 -0.069 0.000 1.075 44 A CA -0.126 51.818 52.037 -0.155 0.000 0.680 44 A CB 1.235 19.993 19.000 -0.404 0.000 1.279 44 A HN 1.213 nan 8.150 nan 0.000 0.411 45 G N -0.864 108.005 108.800 0.115 0.000 2.694 45 G HA2 0.986 4.946 3.960 0.000 0.000 0.290 45 G HA3 0.986 4.946 3.960 0.000 0.000 0.290 45 G C -1.148 174.057 174.900 0.509 0.000 1.386 45 G CA -0.065 45.190 45.100 0.258 0.000 0.872 45 G HN 2.056 nan 8.290 nan 0.000 0.475 46 F N -2.229 117.814 119.950 0.155 0.000 2.770 46 F HA 0.806 5.333 4.527 0.000 0.000 0.313 46 F C -0.950 174.902 175.800 0.086 0.000 1.154 46 F CA -1.678 56.401 58.000 0.132 0.000 0.923 46 F CB 1.309 40.410 39.000 0.167 0.000 1.301 46 F HN 1.038 nan 8.300 nan 0.000 0.449 47 A N 1.706 124.492 122.820 -0.056 0.000 2.409 47 A HA 0.937 5.257 4.320 0.000 0.000 0.300 47 A C -0.094 177.516 177.584 0.044 0.000 1.273 47 A CA 0.082 52.035 52.037 -0.141 0.000 0.774 47 A CB 0.262 19.229 19.000 -0.055 0.000 1.144 47 A HN 2.366 nan 8.150 nan 0.000 0.472 48 G N 0.513 109.347 108.800 0.056 0.000 2.360 48 G HA2 0.557 4.517 3.960 0.000 0.000 0.276 48 G HA3 0.557 4.517 3.960 0.000 0.000 0.276 48 G C 0.064 175.112 174.900 0.247 0.000 1.256 48 G CA 0.095 45.308 45.100 0.189 0.000 0.890 48 G HN 1.349 nan 8.290 nan 0.000 0.486 49 G N -0.690 108.234 108.800 0.208 0.000 2.441 49 G HA2 0.437 4.397 3.960 0.000 0.000 0.243 49 G HA3 0.437 4.397 3.960 0.000 0.000 0.243 49 G C 1.040 176.093 174.900 0.254 0.000 1.281 49 G CA 0.895 46.102 45.100 0.178 0.000 0.854 49 G HN 0.821 nan 8.290 nan 0.000 0.560 50 T N 1.945 116.638 114.554 0.232 0.000 2.962 50 T HA -0.025 4.325 4.350 0.000 0.000 0.270 50 T C 2.539 177.342 174.700 0.173 0.000 1.088 50 T CA 1.472 63.728 62.100 0.259 0.000 1.127 50 T CB 0.057 69.053 68.868 0.212 0.000 0.883 50 T HN 0.629 nan 8.240 nan 0.000 0.493 51 A N 1.640 124.530 122.820 0.117 0.000 1.911 51 A HA 0.042 4.362 4.320 0.000 0.000 0.212 51 A C 1.992 179.599 177.584 0.039 0.000 1.189 51 A CA 0.857 52.947 52.037 0.088 0.000 0.639 51 A CB -0.383 18.649 19.000 0.052 0.000 0.839 51 A HN 0.280 nan 8.150 nan 0.000 0.449 52 D N 0.888 121.293 120.400 0.008 0.000 2.133 52 D HA -0.131 4.509 4.640 0.000 0.000 0.195 52 D C 2.120 178.267 176.300 -0.255 0.000 0.997 52 D CA 1.628 55.583 54.000 -0.075 0.000 0.840 52 D CB -0.371 40.420 40.800 -0.014 0.000 0.947 52 D HN 0.432 nan 8.370 nan 0.000 0.452 53 A N 0.500 123.130 122.820 -0.317 0.000 1.835 53 A HA -0.172 4.148 4.320 0.000 0.000 0.215 53 A C 1.835 179.228 177.584 -0.318 0.000 1.199 53 A CA 0.895 52.528 52.037 -0.673 0.000 0.615 53 A CB -1.231 17.223 19.000 -0.910 0.000 0.838 53 A HN 0.227 nan 8.150 nan 0.000 0.444 54 F N 1.052 120.908 119.950 -0.156 0.000 2.706 54 F HA -0.034 4.493 4.527 0.000 0.000 0.295 54 F C 1.653 177.412 175.800 -0.068 0.000 1.228 54 F CA 1.463 59.432 58.000 -0.052 0.000 1.474 54 F CB -0.111 38.878 39.000 -0.019 0.000 1.120 54 F HN 0.217 nan 8.300 nan 0.000 0.605 55 T N -1.851 112.714 114.554 0.018 0.000 3.115 55 T HA 0.158 4.508 4.350 0.000 0.000 0.256 55 T C 1.815 176.425 174.700 -0.150 0.000 0.970 55 T CA -0.000 62.086 62.100 -0.023 0.000 1.010 55 T CB 0.114 68.957 68.868 -0.041 0.000 1.151 55 T HN 0.067 nan 8.240 nan 0.000 0.479 56 L N 0.174 121.182 121.223 -0.358 0.000 2.341 56 L HA 0.223 4.563 4.340 0.000 0.000 0.214 56 L C 1.557 178.187 176.870 -0.399 0.000 1.115 56 L CA 0.846 55.365 54.840 -0.536 0.000 0.820 56 L CB -0.214 41.290 42.059 -0.925 0.000 0.944 56 L HN 0.197 nan 8.230 nan 0.000 0.452 57 F N -0.145 119.662 119.950 -0.238 0.000 2.698 57 F HA 0.032 4.559 4.527 0.000 0.000 0.295 57 F C 2.356 178.105 175.800 -0.085 0.000 1.124 57 F CA 0.220 58.111 58.000 -0.182 0.000 1.426 57 F CB -0.155 38.656 39.000 -0.316 0.000 1.120 57 F HN 0.044 nan 8.300 nan 0.000 0.583 58 E N -0.091 120.161 120.200 0.085 0.000 2.042 58 E HA -0.139 4.211 4.350 0.000 0.000 0.189 58 E C 2.145 178.795 176.600 0.082 0.000 0.974 58 E CA 0.767 57.215 56.400 0.081 0.000 0.806 58 E CB -0.346 29.420 29.700 0.109 0.000 0.769 58 E HN 0.214 nan 8.360 nan 0.000 0.451 59 L N 1.078 122.334 121.223 0.056 0.000 1.989 59 L HA -0.181 4.159 4.340 0.000 0.000 0.211 59 L C 2.136 179.055 176.870 0.082 0.000 1.071 59 L CA 1.700 56.568 54.840 0.046 0.000 0.749 59 L CB -0.988 41.073 42.059 0.002 0.000 0.890 59 L HN 0.067 nan 8.230 nan 0.000 0.431 60 F N 1.154 121.077 119.950 -0.044 0.000 2.115 60 F HA -0.259 4.268 4.527 0.000 0.000 0.300 60 F C 2.346 178.147 175.800 0.002 0.000 1.092 60 F CA 2.275 60.258 58.000 -0.029 0.000 1.245 60 F CB -0.452 38.551 39.000 0.005 0.000 0.995 60 F HN 0.351 nan 8.300 nan 0.000 0.481 61 E N -0.205 120.017 120.200 0.037 0.000 2.085 61 E HA -0.242 4.108 4.350 0.000 0.000 0.194 61 E C 2.342 178.930 176.600 -0.019 0.000 0.994 61 E CA 1.283 57.679 56.400 -0.006 0.000 0.801 61 E CB -0.296 29.458 29.700 0.090 0.000 0.743 61 E HN 0.461 nan 8.360 nan 0.000 0.453 62 R N 0.768 121.269 120.500 0.003 0.000 2.096 62 R HA -0.069 4.271 4.340 0.000 0.000 0.235 62 R C 2.112 178.410 176.300 -0.002 0.000 1.127 62 R CA 0.728 56.840 56.100 0.018 0.000 0.968 62 R CB -0.137 30.181 30.300 0.030 0.000 0.861 62 R HN 0.026 nan 8.270 nan 0.000 0.440 63 K N 0.897 121.255 120.400 -0.071 0.000 2.283 63 K HA -0.043 4.277 4.320 0.000 0.000 0.202 63 K C 2.094 178.626 176.600 -0.112 0.000 1.048 63 K CA 0.765 57.003 56.287 -0.081 0.000 0.948 63 K CB -0.126 32.261 32.500 -0.188 0.000 0.742 63 K HN 0.259 nan 8.250 nan 0.000 0.458 64 L N 0.782 121.845 121.223 -0.267 0.000 2.131 64 L HA -0.102 4.238 4.340 0.000 0.000 0.206 64 L C 1.834 178.674 176.870 -0.050 0.000 1.087 64 L CA 0.982 55.606 54.840 -0.360 0.000 0.767 64 L CB -0.270 41.333 42.059 -0.760 0.000 0.917 64 L HN 0.209 nan 8.230 nan 0.000 0.441 65 E N -0.163 120.095 120.200 0.096 0.000 2.478 65 E HA -0.112 4.238 4.350 0.000 0.000 0.198 65 E C 1.564 178.206 176.600 0.070 0.000 1.046 65 E CA 0.669 57.154 56.400 0.143 0.000 0.870 65 E CB 0.023 29.789 29.700 0.109 0.000 0.818 65 E HN 0.560 nan 8.360 nan 0.000 0.527 66 M N -0.011 119.640 119.600 0.085 0.000 2.356 66 M HA 0.130 4.610 4.480 0.000 0.000 0.262 66 M C -0.244 175.921 176.300 -0.226 0.000 1.097 66 M CA 0.287 55.588 55.300 0.002 0.000 0.991 66 M CB 0.421 33.073 32.600 0.086 0.000 1.450 66 M HN 0.069 nan 8.290 nan 0.000 0.495 67 H N -0.757 118.277 119.070 -0.059 0.000 3.237 67 H HA 0.201 4.757 4.556 0.000 0.000 0.224 67 H C -0.687 174.620 175.328 -0.035 0.000 1.370 67 H CA -0.610 55.401 56.048 -0.061 0.000 1.112 67 H CB 0.007 29.717 29.762 -0.086 0.000 2.482 67 H HN 0.126 nan 8.280 nan 0.000 0.561 68 Q N 1.059 120.894 119.800 0.059 0.000 2.377 68 Q HA -0.274 4.066 4.340 0.000 0.000 0.368 68 Q C 1.274 177.304 176.000 0.051 0.000 1.284 68 Q CA 1.052 56.900 55.803 0.075 0.000 1.172 68 Q CB -1.045 27.729 28.738 0.059 0.000 1.331 68 Q HN 1.030 nan 8.270 nan 0.000 0.311 69 G N 0.622 109.373 108.800 -0.082 0.000 2.238 69 G HA2 -0.399 3.561 3.960 0.000 0.000 0.270 69 G HA3 -0.399 3.561 3.960 0.000 0.000 0.270 69 G C 0.082 174.869 174.900 -0.190 0.000 0.977 69 G CA 0.610 45.545 45.100 -0.276 0.000 0.639 69 G HN 0.792 nan 8.290 nan 0.000 0.544 70 H N 2.197 121.183 119.070 -0.139 0.000 3.524 70 H HA 0.181 4.737 4.556 0.000 0.000 0.242 70 H C 1.815 177.061 175.328 -0.137 0.000 1.328 70 H CA 0.340 56.331 56.048 -0.094 0.000 1.534 70 H CB -0.233 29.515 29.762 -0.024 0.000 1.689 70 H HN 0.220 nan 8.280 nan 0.000 0.537 71 L N 5.240 126.340 121.223 -0.205 0.000 2.013 71 L HA -0.343 3.997 4.340 0.000 0.000 0.239 71 L C 2.159 179.053 176.870 0.039 0.000 1.100 71 L CA 2.317 57.094 54.840 -0.106 0.000 0.826 71 L CB -1.111 40.884 42.059 -0.107 0.000 0.921 71 L HN 0.479 nan 8.230 nan 0.000 0.445 72 V N 0.176 120.109 119.914 0.032 0.000 2.226 72 V HA -0.394 3.726 4.120 0.000 0.000 0.254 72 V C 2.698 178.897 176.094 0.174 0.000 1.065 72 V CA 2.579 64.967 62.300 0.147 0.000 1.039 72 V CB -1.118 30.825 31.823 0.201 0.000 0.653 72 V HN 0.460 nan 8.190 nan 0.000 0.450 73 K N 0.395 120.962 120.400 0.279 0.000 2.020 73 K HA -0.220 4.100 4.320 0.000 0.000 0.212 73 K C 2.345 178.786 176.600 -0.265 0.000 1.050 73 K CA 2.188 58.434 56.287 -0.069 0.000 0.929 73 K CB -1.044 31.309 32.500 -0.244 0.000 0.714 73 K HN 0.529 nan 8.250 nan 0.000 0.443 74 A N 0.816 123.449 122.820 -0.312 0.000 1.917 74 A HA -0.183 4.137 4.320 0.000 0.000 0.219 74 A C 2.387 179.911 177.584 -0.101 0.000 1.182 74 A CA 2.656 54.437 52.037 -0.428 0.000 0.633 74 A CB -0.767 17.919 19.000 -0.524 0.000 0.819 74 A HN 0.420 nan 8.150 nan 0.000 0.448 75 A N -0.524 122.388 122.820 0.153 0.000 1.902 75 A HA -0.019 4.301 4.320 0.000 0.000 0.217 75 A C 2.228 179.900 177.584 0.147 0.000 1.181 75 A CA 1.935 54.181 52.037 0.349 0.000 0.623 75 A CB -1.031 18.135 19.000 0.276 0.000 0.818 75 A HN 0.531 nan 8.150 nan 0.000 0.443 76 V N 0.080 120.030 119.914 0.059 0.000 2.343 76 V HA -0.216 3.904 4.120 0.000 0.000 0.247 76 V C 2.473 178.579 176.094 0.020 0.000 1.051 76 V CA 2.046 64.366 62.300 0.033 0.000 1.036 76 V CB -0.812 31.013 31.823 0.004 0.000 0.654 76 V HN 0.485 nan 8.190 nan 0.000 0.451 77 E N -0.106 120.067 120.200 -0.045 0.000 2.150 77 E HA -0.152 4.198 4.350 0.000 0.000 0.193 77 E C 2.041 178.666 176.600 0.042 0.000 0.985 77 E CA 0.943 57.324 56.400 -0.031 0.000 0.814 77 E CB -0.247 29.370 29.700 -0.138 0.000 0.752 77 E HN 0.490 nan 8.360 nan 0.000 0.466 78 L N 1.061 122.335 121.223 0.085 0.000 1.973 78 L HA -0.061 4.279 4.340 0.000 0.000 0.208 78 L C 2.228 179.206 176.870 0.181 0.000 1.073 78 L CA 2.358 57.280 54.840 0.136 0.000 0.746 78 L CB -1.086 41.111 42.059 0.229 0.000 0.891 78 L HN 0.031 nan 8.230 nan 0.000 0.433 79 A N -0.842 122.102 122.820 0.207 0.000 2.093 79 A HA -0.294 4.026 4.320 0.000 0.000 0.222 79 A C 2.341 180.045 177.584 0.200 0.000 1.162 79 A CA 2.095 54.301 52.037 0.282 0.000 0.655 79 A CB -0.693 18.422 19.000 0.193 0.000 0.805 79 A HN 0.583 nan 8.150 nan 0.000 0.461 80 K N -0.262 120.221 120.400 0.138 0.000 1.968 80 K HA -0.153 4.167 4.320 0.000 0.000 0.215 80 K C 1.568 178.235 176.600 0.112 0.000 1.040 80 K CA 1.475 57.819 56.287 0.094 0.000 0.959 80 K CB -0.291 32.248 32.500 0.065 0.000 0.740 80 K HN 0.374 nan 8.250 nan 0.000 0.443 81 D N -0.006 120.465 120.400 0.118 0.000 2.133 81 D HA -0.236 4.404 4.640 0.000 0.000 0.192 81 D C 1.619 178.032 176.300 0.189 0.000 1.001 81 D CA 1.053 55.126 54.000 0.121 0.000 0.844 81 D CB -0.400 40.462 40.800 0.103 0.000 0.944 81 D HN 0.434 nan 8.370 nan 0.000 0.447 82 W N 2.354 123.653 121.300 -0.002 0.000 2.389 82 W HA -0.191 4.469 4.660 0.000 0.000 0.267 82 W C 2.070 178.580 176.519 -0.014 0.000 1.219 82 W CA 1.389 58.726 57.345 -0.013 0.000 1.189 82 W CB -0.132 29.313 29.460 -0.024 0.000 1.129 82 W HN 0.098 nan 8.180 nan 0.000 0.581 83 R N -2.561 117.976 120.500 0.062 0.000 2.476 83 R HA 0.262 4.602 4.340 0.000 0.000 0.276 83 R C 1.332 177.618 176.300 -0.024 0.000 0.941 83 R CA 1.018 57.071 56.100 -0.079 0.000 1.088 83 R CB -0.307 29.932 30.300 -0.101 0.000 1.216 83 R HN -0.119 nan 8.270 nan 0.000 0.533 84 T N 0.013 114.584 114.554 0.028 0.000 3.111 84 T HA 0.003 4.353 4.350 0.000 0.000 0.236 84 T C 0.034 174.753 174.700 0.033 0.000 0.984 84 T CA 0.254 62.369 62.100 0.025 0.000 1.195 84 T CB -0.136 68.752 68.868 0.033 0.000 0.929 84 T HN 0.234 nan 8.240 nan 0.000 0.431 85 D N 1.932 122.366 120.400 0.056 0.000 2.502 85 D HA -0.033 4.607 4.640 0.000 0.000 0.249 85 D C 1.070 177.398 176.300 0.047 0.000 1.188 85 D CA 0.152 54.184 54.000 0.054 0.000 0.890 85 D CB 0.618 41.460 40.800 0.070 0.000 1.140 85 D HN 0.161 nan 8.370 nan 0.000 0.505 86 R N 3.180 123.698 120.500 0.032 0.000 2.196 86 R HA -0.266 4.074 4.340 0.000 0.000 0.244 86 R C 2.351 178.670 176.300 0.032 0.000 1.121 86 R CA 2.440 58.554 56.100 0.024 0.000 0.930 86 R CB -0.244 30.067 30.300 0.019 0.000 0.890 86 R HN 0.576 nan 8.270 nan 0.000 0.435 87 M N -0.351 119.272 119.600 0.039 0.000 2.091 87 M HA -0.173 4.307 4.480 0.000 0.000 0.259 87 M C 2.242 178.584 176.300 0.070 0.000 1.076 87 M CA 1.381 56.708 55.300 0.045 0.000 1.111 87 M CB -0.442 32.182 32.600 0.039 0.000 1.291 87 M HN 0.096 nan 8.290 nan 0.000 0.417 88 L N 0.561 121.839 121.223 0.091 0.000 2.171 88 L HA -0.285 4.055 4.340 0.000 0.000 0.216 88 L C 2.376 179.384 176.870 0.230 0.000 1.084 88 L CA 1.903 56.838 54.840 0.157 0.000 0.771 88 L CB -0.594 41.566 42.059 0.169 0.000 0.890 88 L HN 0.213 nan 8.230 nan 0.000 0.437 89 R N -0.808 119.766 120.500 0.124 0.000 2.083 89 R HA -0.221 4.119 4.340 0.000 0.000 0.237 89 R C 2.098 178.417 176.300 0.031 0.000 1.137 89 R CA 1.766 57.890 56.100 0.040 0.000 0.951 89 R CB -0.346 29.950 30.300 -0.006 0.000 0.851 89 R HN 0.251 nan 8.270 nan 0.000 0.434 90 K N 0.674 121.105 120.400 0.052 0.000 2.286 90 K HA -0.081 4.239 4.320 0.000 0.000 0.203 90 K C 0.470 177.121 176.600 0.086 0.000 1.045 90 K CA 0.617 56.931 56.287 0.045 0.000 0.935 90 K CB -0.305 32.220 32.500 0.041 0.000 0.737 90 K HN 0.088 nan 8.250 nan 0.000 0.460 91 L N 1.795 123.123 121.223 0.176 0.000 2.525 91 L HA -0.035 4.305 4.340 0.000 0.000 0.278 91 L C 0.165 177.219 176.870 0.305 0.000 1.218 91 L CA 0.606 55.608 54.840 0.270 0.000 0.878 91 L CB 0.296 42.600 42.059 0.408 0.000 1.127 91 L HN 0.194 nan 8.230 nan 0.000 0.492 92 E N 2.336 122.682 120.200 0.243 0.000 2.234 92 E HA 0.805 5.155 4.350 0.000 0.000 0.266 92 E C -0.921 175.838 176.600 0.266 0.000 0.877 92 E CA -0.598 55.924 56.400 0.204 0.000 0.758 92 E CB 2.320 32.071 29.700 0.085 0.000 1.170 92 E HN 0.693 nan 8.360 nan 0.000 0.415 93 A N 2.599 125.620 122.820 0.335 0.000 2.361 93 A HA 0.533 4.853 4.320 0.000 0.000 0.297 93 A C -2.027 175.747 177.584 0.317 0.000 1.036 93 A CA -0.739 51.471 52.037 0.290 0.000 0.589 93 A CB 0.851 19.982 19.000 0.219 0.000 1.418 93 A HN 0.458 nan 8.150 nan 0.000 0.539 94 L N 0.972 122.331 121.223 0.227 0.000 2.514 94 L HA 0.338 4.678 4.340 0.000 0.000 0.257 94 L C -1.564 175.398 176.870 0.154 0.000 1.101 94 L CA -0.456 54.494 54.840 0.183 0.000 0.911 94 L CB 1.162 43.284 42.059 0.103 0.000 1.162 94 L HN 0.605 nan 8.230 nan 0.000 0.477 95 L N 2.644 123.927 121.223 0.099 0.000 2.367 95 L HA 0.488 4.828 4.340 0.000 0.000 0.275 95 L C 0.663 177.573 176.870 0.067 0.000 1.129 95 L CA 0.422 55.297 54.840 0.058 0.000 0.839 95 L CB 0.951 42.907 42.059 -0.172 0.000 1.133 95 L HN 0.492 nan 8.230 nan 0.000 0.453 96 A N 3.824 126.712 122.820 0.113 0.000 2.287 96 A HA 0.772 5.092 4.320 0.000 0.000 0.317 96 A C -0.826 176.774 177.584 0.028 0.000 1.220 96 A CA -0.567 51.504 52.037 0.058 0.000 0.835 96 A CB 1.415 20.455 19.000 0.066 0.000 1.180 96 A HN 0.477 nan 8.150 nan 0.000 0.500 97 V N 1.723 121.622 119.914 -0.025 0.000 2.760 97 V HA 0.852 4.972 4.120 0.000 0.000 0.309 97 V C -0.471 175.621 176.094 -0.004 0.000 1.077 97 V CA 0.279 62.548 62.300 -0.052 0.000 0.910 97 V CB 1.897 33.594 31.823 -0.211 0.000 1.008 97 V HN 1.691 nan 8.190 nan 0.000 0.424 98 A N 4.451 127.279 122.820 0.012 0.000 2.488 98 A HA 0.840 5.160 4.320 0.000 0.000 0.298 98 A C -1.228 176.365 177.584 0.014 0.000 1.044 98 A CA -0.470 51.576 52.037 0.016 0.000 0.693 98 A CB 1.743 20.753 19.000 0.017 0.000 1.272 98 A HN 0.912 nan 8.150 nan 0.000 0.402 99 D N 0.379 120.771 120.400 -0.013 0.000 2.668 99 D HA 0.325 4.965 4.640 0.000 0.000 0.249 99 D C 0.895 177.129 176.300 -0.111 0.000 1.150 99 D CA 0.167 54.142 54.000 -0.042 0.000 1.090 99 D CB 0.020 40.782 40.800 -0.063 0.000 1.244 99 D HN 0.529 nan 8.370 nan 0.000 0.636 100 E N -0.610 119.468 120.200 -0.204 0.000 2.152 100 E HA -0.112 4.238 4.350 0.000 0.000 0.192 100 E C 1.280 177.560 176.600 -0.534 0.000 0.983 100 E CA 1.003 57.088 56.400 -0.525 0.000 0.818 100 E CB -0.599 28.774 29.700 -0.544 0.000 0.758 100 E HN 0.376 nan 8.360 nan 0.000 0.467 101 T N 1.033 115.404 114.554 -0.306 0.000 2.496 101 T HA 0.055 4.405 4.350 0.000 0.000 0.254 101 T C 0.844 175.443 174.700 -0.169 0.000 1.161 101 T CA 1.575 63.535 62.100 -0.234 0.000 1.231 101 T CB -0.195 68.547 68.868 -0.210 0.000 0.866 101 T HN 0.444 nan 8.240 nan 0.000 0.396 102 A N 0.141 122.890 122.820 -0.119 0.000 2.552 102 A HA 0.714 5.034 4.320 0.000 0.000 0.288 102 A C -0.873 176.693 177.584 -0.031 0.000 1.193 102 A CA -0.609 51.391 52.037 -0.060 0.000 0.713 102 A CB 1.337 20.308 19.000 -0.048 0.000 1.305 102 A HN 0.515 nan 8.150 nan 0.000 0.424 103 S N -0.689 115.007 115.700 -0.007 0.000 2.599 103 S HA 0.911 5.381 4.470 0.000 0.000 0.294 103 S C -0.661 173.944 174.600 0.009 0.000 1.094 103 S CA -0.208 57.996 58.200 0.006 0.000 0.931 103 S CB 1.327 64.536 63.200 0.015 0.000 1.093 103 S HN 2.072 nan 8.310 nan 0.000 0.488 104 L N -1.821 119.408 121.223 0.010 0.000 2.947 104 L HA 0.653 4.993 4.340 0.000 0.000 0.267 104 L C -1.842 175.033 176.870 0.007 0.000 1.004 104 L CA -1.356 53.491 54.840 0.012 0.000 0.937 104 L CB 0.804 42.874 42.059 0.019 0.000 1.496 104 L HN 0.682 nan 8.230 nan 0.000 0.409 105 I N 1.543 122.123 120.570 0.017 0.000 2.566 105 I HA 0.564 4.735 4.170 0.000 0.000 0.303 105 I C -0.515 175.627 176.117 0.042 0.000 0.983 105 I CA -0.628 60.688 61.300 0.026 0.000 1.235 105 I CB 1.853 39.870 38.000 0.029 0.000 1.386 105 I HN 0.410 nan 8.210 nan 0.000 0.494 106 I N 3.289 123.904 120.570 0.074 0.000 2.569 106 I HA 0.331 4.501 4.170 0.000 0.000 0.290 106 I C -0.308 175.977 176.117 0.280 0.000 1.088 106 I CA -0.452 60.940 61.300 0.153 0.000 1.047 106 I CB 2.335 40.411 38.000 0.126 0.000 1.237 106 I HN 0.573 nan 8.210 nan 0.000 0.421 107 T N 0.775 115.447 114.554 0.198 0.000 2.908 107 T HA 0.417 4.767 4.350 0.000 0.000 0.290 107 T C 1.149 175.531 174.700 -0.530 0.000 1.034 107 T CA -0.266 61.843 62.100 0.015 0.000 1.010 107 T CB 1.873 70.702 68.868 -0.064 0.000 1.068 107 T HN 0.733 nan 8.240 nan 0.000 0.481 108 G N 1.079 109.192 108.800 -1.145 0.000 2.532 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.222 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.222 108 G C 1.161 175.522 174.900 -0.898 0.000 1.102 108 G CA 0.709 44.725 45.100 -1.807 0.000 0.742 108 G HN 0.895 nan 8.290 nan 0.000 0.577 109 N N 0.163 118.574 118.700 -0.482 0.000 2.520 109 N HA 0.090 4.830 4.740 0.000 0.000 0.185 109 N C 1.732 177.125 175.510 -0.195 0.000 1.068 109 N CA 0.372 53.260 53.050 -0.270 0.000 0.911 109 N CB -0.008 38.379 38.487 -0.167 0.000 0.961 109 N HN 0.429 nan 8.380 nan 0.000 0.446 110 G N 0.891 109.575 108.800 -0.192 0.000 2.175 110 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 110 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 110 G C -0.400 174.506 174.900 0.010 0.000 0.982 110 G CA -0.200 44.874 45.100 -0.043 0.000 0.641 110 G HN 0.254 nan 8.290 nan 0.000 0.527 111 D N -0.146 120.247 120.400 -0.011 0.000 2.357 111 D HA 0.506 5.146 4.640 0.000 0.000 0.242 111 D C 0.563 176.889 176.300 0.044 0.000 1.153 111 D CA 0.377 54.383 54.000 0.010 0.000 0.918 111 D CB 1.618 42.413 40.800 -0.009 0.000 1.181 111 D HN 0.494 nan 8.370 nan 0.000 0.435 112 V N 0.695 120.632 119.914 0.038 0.000 2.482 112 V HA 0.431 4.551 4.120 0.000 0.000 0.295 112 V C -0.344 175.769 176.094 0.031 0.000 1.026 112 V CA -0.899 61.428 62.300 0.045 0.000 0.856 112 V CB 1.664 33.518 31.823 0.051 0.000 1.001 112 V HN 0.210 nan 8.190 nan 0.000 0.424 113 V N 4.255 124.186 119.914 0.027 0.000 2.444 113 V HA 0.488 4.608 4.120 0.000 0.000 0.294 113 V C -0.296 175.809 176.094 0.017 0.000 1.022 113 V CA -0.443 61.868 62.300 0.019 0.000 0.850 113 V CB 1.771 33.602 31.823 0.013 0.000 0.992 113 V HN 0.980 nan 8.190 nan 0.000 0.426 114 Q N 6.673 126.483 119.800 0.015 0.000 2.400 114 Q HA 0.446 4.786 4.340 0.000 0.000 0.255 114 Q C -2.355 173.651 176.000 0.010 0.000 1.008 114 Q CA -1.626 54.185 55.803 0.013 0.000 0.841 114 Q CB 1.779 30.525 28.738 0.013 0.000 1.220 114 Q HN 0.602 nan 8.270 nan 0.000 0.474 115 P HA 0.061 nan 4.420 nan 0.000 0.275 115 P C 0.059 177.364 177.300 0.008 0.000 1.228 115 P CA -0.054 63.050 63.100 0.007 0.000 0.786 115 P CB 1.376 33.079 31.700 0.005 0.000 0.927 116 E N 1.717 121.921 120.200 0.006 0.000 2.434 116 E HA -0.260 4.090 4.350 0.000 0.000 0.245 116 E C 0.485 177.091 176.600 0.010 0.000 1.097 116 E CA 2.066 58.470 56.400 0.007 0.000 1.123 116 E CB -0.300 29.404 29.700 0.006 0.000 0.977 116 E HN 0.541 nan 8.360 nan 0.000 0.480 117 N N 0.371 119.078 118.700 0.011 0.000 2.642 117 N HA 0.046 4.786 4.740 0.000 0.000 0.308 117 N C -1.231 174.290 175.510 0.019 0.000 1.914 117 N CA 0.088 53.147 53.050 0.015 0.000 0.893 117 N CB 1.130 39.626 38.487 0.014 0.000 1.322 117 N HN 0.050 nan 8.380 nan 0.000 0.490 118 D N 0.758 121.168 120.400 0.017 0.000 2.811 118 D HA -0.196 4.444 4.640 0.000 0.000 0.231 118 D C -0.334 175.978 176.300 0.019 0.000 1.157 118 D CA 0.725 54.737 54.000 0.020 0.000 0.716 118 D CB -0.792 40.026 40.800 0.029 0.000 1.077 118 D HN 0.323 nan 8.370 nan 0.000 0.428 119 L N 0.688 121.919 121.223 0.013 0.000 2.265 119 L HA 0.475 4.815 4.340 0.000 0.000 0.289 119 L C -0.581 176.292 176.870 0.005 0.000 1.033 119 L CA -0.606 54.240 54.840 0.009 0.000 0.814 119 L CB 1.003 43.066 42.059 0.007 0.000 1.203 119 L HN -0.060 nan 8.230 nan 0.000 0.423 120 I N 5.075 125.648 120.570 0.005 0.000 2.474 120 I HA 0.759 4.929 4.170 0.000 0.000 0.294 120 I C -0.092 176.022 176.117 -0.005 0.000 1.005 120 I CA -0.352 60.949 61.300 0.002 0.000 1.113 120 I CB 2.016 40.021 38.000 0.009 0.000 1.289 120 I HN 0.699 nan 8.210 nan 0.000 0.436 121 A N 7.607 130.419 122.820 -0.013 0.000 2.876 121 A HA 0.726 5.046 4.320 0.000 0.000 0.309 121 A C -0.586 176.977 177.584 -0.036 0.000 1.168 121 A CA -0.400 51.622 52.037 -0.026 0.000 0.762 121 A CB 0.176 19.155 19.000 -0.034 0.000 1.262 121 A HN 0.697 nan 8.150 nan 0.000 0.435 122 I N -0.658 119.897 120.570 -0.026 0.000 2.750 122 I HA 0.989 5.159 4.170 0.000 0.000 0.308 122 I C 0.384 176.479 176.117 -0.036 0.000 1.016 122 I CA -0.329 60.955 61.300 -0.027 0.000 1.098 122 I CB 2.168 40.166 38.000 -0.003 0.000 1.279 122 I HN 1.406 nan 8.210 nan 0.000 0.454 123 G N 2.894 111.668 108.800 -0.043 0.000 2.619 123 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 123 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 123 G C 0.301 175.163 174.900 -0.064 0.000 1.256 123 G CA -0.132 44.941 45.100 -0.045 0.000 0.826 123 G HN 1.431 nan 8.290 nan 0.000 0.619 124 S N -0.975 114.699 115.700 -0.044 0.000 2.423 124 S HA 0.010 4.480 4.470 0.000 0.000 0.238 124 S C 2.239 176.816 174.600 -0.040 0.000 1.028 124 S CA 2.166 60.353 58.200 -0.022 0.000 1.000 124 S CB -0.189 63.034 63.200 0.039 0.000 0.797 124 S HN 2.214 nan 8.310 nan 0.000 0.487 125 G N 0.147 108.935 108.800 -0.021 0.000 3.088 125 G HA2 0.439 4.399 3.960 0.000 0.000 0.217 125 G HA3 0.439 4.399 3.960 0.000 0.000 0.217 125 G C 1.157 175.938 174.900 -0.197 0.000 1.159 125 G CA 0.215 45.302 45.100 -0.023 0.000 0.760 125 G HN 0.593 nan 8.290 nan 0.000 0.550 126 G N 2.242 110.931 108.800 -0.185 0.000 2.631 126 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 126 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 126 G C 0.044 174.817 174.900 -0.211 0.000 1.214 126 G CA 1.408 46.414 45.100 -0.157 0.000 0.785 126 G HN 0.397 nan 8.290 nan 0.000 0.596 127 P HA -0.083 nan 4.420 nan 0.000 0.218 127 P C 1.148 178.328 177.300 -0.201 0.000 1.149 127 P CA 0.994 63.923 63.100 -0.284 0.000 0.817 127 P CB -0.106 31.404 31.700 -0.317 0.000 0.785 128 Y N -0.088 120.221 120.300 0.016 0.000 2.242 128 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 128 Y C 2.576 178.483 175.900 0.012 0.000 1.137 128 Y CA 0.350 58.460 58.100 0.015 0.000 1.181 128 Y CB -1.924 36.548 38.460 0.019 0.000 0.989 128 Y HN -0.087 nan 8.280 nan 0.000 0.527 129 A N 0.120 122.988 122.820 0.081 0.000 1.902 129 A HA -0.266 4.054 4.320 0.000 0.000 0.217 129 A C 2.299 179.898 177.584 0.025 0.000 1.181 129 A CA 1.790 53.857 52.037 0.049 0.000 0.623 129 A CB -0.887 18.122 19.000 0.016 0.000 0.818 129 A HN 0.523 nan 8.150 nan 0.000 0.443 130 Q N -0.395 119.405 119.800 -0.001 0.000 2.030 130 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 130 Q C 2.200 178.211 176.000 0.017 0.000 0.986 130 Q CA 1.939 57.741 55.803 -0.001 0.000 0.843 130 Q CB -0.407 28.319 28.738 -0.020 0.000 0.904 130 Q HN 0.574 nan 8.270 nan 0.000 0.420 131 A N 0.713 123.554 122.820 0.034 0.000 1.917 131 A HA -0.182 4.138 4.320 0.000 0.000 0.219 131 A C 2.261 179.871 177.584 0.044 0.000 1.182 131 A CA 2.005 54.070 52.037 0.047 0.000 0.633 131 A CB -1.031 18.017 19.000 0.079 0.000 0.819 131 A HN 0.601 nan 8.150 nan 0.000 0.448 132 A N -0.594 122.257 122.820 0.052 0.000 1.929 132 A HA 0.302 4.622 4.320 0.000 0.000 0.216 132 A C 2.471 180.070 177.584 0.024 0.000 1.176 132 A CA 1.732 53.794 52.037 0.041 0.000 0.628 132 A CB -0.868 18.162 19.000 0.051 0.000 0.816 132 A HN 0.981 nan 8.150 nan 0.000 0.444 133 A N 0.024 122.855 122.820 0.019 0.000 1.873 133 A HA -0.113 4.207 4.320 0.000 0.000 0.215 133 A C 2.173 179.761 177.584 0.008 0.000 1.186 133 A CA 1.932 53.974 52.037 0.008 0.000 0.616 133 A CB -0.477 18.526 19.000 0.004 0.000 0.823 133 A HN 0.464 nan 8.150 nan 0.000 0.442 134 R N 0.072 120.578 120.500 0.011 0.000 2.096 134 R HA -0.139 4.201 4.340 0.000 0.000 0.240 134 R C 2.222 178.528 176.300 0.010 0.000 1.139 134 R CA 2.056 58.162 56.100 0.010 0.000 0.952 134 R CB -0.786 29.521 30.300 0.011 0.000 0.854 134 R HN 0.431 nan 8.270 nan 0.000 0.436 135 A N 0.476 123.304 122.820 0.013 0.000 1.849 135 A HA -0.206 4.114 4.320 0.000 0.000 0.217 135 A C 2.021 179.609 177.584 0.007 0.000 1.202 135 A CA 1.792 53.836 52.037 0.012 0.000 0.629 135 A CB -0.987 18.023 19.000 0.016 0.000 0.834 135 A HN 0.307 nan 8.150 nan 0.000 0.447 136 L N -1.224 120.002 121.223 0.006 0.000 2.013 136 L HA -0.179 4.161 4.340 0.000 0.000 0.212 136 L C 2.433 179.302 176.870 -0.003 0.000 1.073 136 L CA 1.785 56.626 54.840 0.001 0.000 0.753 136 L CB -1.169 40.889 42.059 -0.001 0.000 0.890 136 L HN 0.426 nan 8.230 nan 0.000 0.432 137 L N -0.782 120.440 121.223 -0.002 0.000 2.265 137 L HA -0.182 4.158 4.340 0.000 0.000 0.215 137 L C 2.125 178.994 176.870 -0.002 0.000 1.117 137 L CA 1.622 56.460 54.840 -0.003 0.000 0.782 137 L CB -0.429 41.630 42.059 0.000 0.000 0.914 137 L HN 0.383 nan 8.230 nan 0.000 0.441 138 E N -1.803 118.397 120.200 0.000 0.000 2.489 138 E HA 0.135 4.485 4.350 0.000 0.000 0.204 138 E C 0.456 177.055 176.600 -0.000 0.000 1.006 138 E CA 0.018 56.419 56.400 0.001 0.000 0.936 138 E CB 0.309 30.011 29.700 0.003 0.000 1.002 138 E HN 0.452 nan 8.360 nan 0.000 0.488 139 N N 0.701 119.400 118.700 -0.001 0.000 2.240 139 N HA 0.040 4.780 4.740 0.000 0.000 0.240 139 N C -0.514 174.993 175.510 -0.005 0.000 1.277 139 N CA 0.331 53.380 53.050 -0.002 0.000 0.873 139 N CB 1.680 40.167 38.487 0.000 0.000 1.222 139 N HN 0.067 nan 8.380 nan 0.000 0.507 140 T N -2.753 111.796 114.554 -0.007 0.000 2.840 140 T HA 0.315 4.665 4.350 0.000 0.000 0.317 140 T C -0.171 174.519 174.700 -0.016 0.000 1.401 140 T CA -0.525 61.568 62.100 -0.011 0.000 1.028 140 T CB 2.304 71.166 68.868 -0.011 0.000 1.317 140 T HN -0.305 nan 8.240 nan 0.000 0.495 141 E N 0.971 121.159 120.200 -0.020 0.000 2.437 141 E HA 0.285 4.635 4.350 0.000 0.000 0.189 141 E C 0.610 177.187 176.600 -0.038 0.000 1.054 141 E CA -0.198 56.185 56.400 -0.028 0.000 0.874 141 E CB -0.225 29.458 29.700 -0.028 0.000 1.011 141 E HN 0.579 nan 8.360 nan 0.000 0.474 142 L N 1.597 122.800 121.223 -0.033 0.000 2.503 142 L HA -0.034 4.306 4.340 0.000 0.000 0.287 142 L C 1.032 177.870 176.870 -0.053 0.000 1.252 142 L CA 0.127 54.944 54.840 -0.039 0.000 0.835 142 L CB -0.001 42.041 42.059 -0.028 0.000 1.099 142 L HN 0.015 nan 8.230 nan 0.000 0.516 143 S N 0.776 116.437 115.700 -0.064 0.000 2.601 143 S HA 0.337 4.807 4.470 0.000 0.000 0.271 143 S C 1.018 175.584 174.600 -0.056 0.000 1.305 143 S CA -0.345 57.801 58.200 -0.090 0.000 1.022 143 S CB 1.626 64.759 63.200 -0.111 0.000 0.940 143 S HN 0.701 nan 8.310 nan 0.000 0.525 144 A N 1.879 124.669 122.820 -0.049 0.000 1.997 144 A HA -0.201 4.119 4.320 0.000 0.000 0.221 144 A C 2.252 179.834 177.584 -0.003 0.000 1.172 144 A CA 1.883 53.916 52.037 -0.007 0.000 0.645 144 A CB -0.789 18.231 19.000 0.034 0.000 0.813 144 A HN 0.956 nan 8.150 nan 0.000 0.454 145 R N -0.383 120.116 120.500 -0.001 0.000 2.062 145 R HA -0.087 4.253 4.340 0.000 0.000 0.226 145 R C 1.950 178.231 176.300 -0.033 0.000 1.125 145 R CA 1.484 57.580 56.100 -0.007 0.000 0.966 145 R CB -0.316 29.991 30.300 0.012 0.000 0.861 145 R HN 0.614 nan 8.270 nan 0.000 0.433 146 E N 0.428 120.609 120.200 -0.033 0.000 2.153 146 E HA -0.179 4.171 4.350 0.000 0.000 0.194 146 E C 1.917 178.495 176.600 -0.036 0.000 0.988 146 E CA 1.016 57.395 56.400 -0.035 0.000 0.811 146 E CB 0.053 29.735 29.700 -0.031 0.000 0.746 146 E HN 0.315 nan 8.360 nan 0.000 0.466 147 I N 1.078 121.629 120.570 -0.032 0.000 2.072 147 I HA -0.256 3.914 4.170 0.000 0.000 0.235 147 I C 2.553 178.647 176.117 -0.039 0.000 1.058 147 I CA 1.394 62.678 61.300 -0.027 0.000 1.320 147 I CB -1.558 36.431 38.000 -0.019 0.000 1.047 147 I HN 0.056 nan 8.210 nan 0.000 0.397 148 A N 0.268 123.060 122.820 -0.046 0.000 1.927 148 A HA -0.244 4.076 4.320 0.000 0.000 0.220 148 A C 2.242 179.749 177.584 -0.128 0.000 1.185 148 A CA 1.806 53.802 52.037 -0.068 0.000 0.639 148 A CB -0.587 18.375 19.000 -0.062 0.000 0.820 148 A HN 0.470 nan 8.150 nan 0.000 0.451 149 E N -0.045 120.067 120.200 -0.146 0.000 2.007 149 E HA -0.183 4.167 4.350 0.000 0.000 0.194 149 E C 2.095 178.605 176.600 -0.149 0.000 0.999 149 E CA 1.555 57.816 56.400 -0.232 0.000 0.811 149 E CB -0.341 29.271 29.700 -0.146 0.000 0.762 149 E HN 0.683 nan 8.360 nan 0.000 0.450 150 K N 0.528 120.891 120.400 -0.061 0.000 2.063 150 K HA -0.141 4.179 4.320 0.000 0.000 0.208 150 K C 2.186 178.788 176.600 0.003 0.000 1.048 150 K CA 1.318 57.599 56.287 -0.009 0.000 0.928 150 K CB -0.220 32.278 32.500 -0.003 0.000 0.713 150 K HN 0.070 nan 8.250 nan 0.000 0.442 151 A N 1.655 124.467 122.820 -0.013 0.000 1.865 151 A HA -0.194 4.126 4.320 0.000 0.000 0.217 151 A C 2.164 179.758 177.584 0.016 0.000 1.191 151 A CA 1.355 53.396 52.037 0.007 0.000 0.623 151 A CB -0.833 18.165 19.000 -0.004 0.000 0.826 151 A HN 0.251 nan 8.150 nan 0.000 0.444 152 L N -0.633 120.573 121.223 -0.028 0.000 2.043 152 L HA -0.270 4.070 4.340 0.000 0.000 0.212 152 L C 2.189 179.112 176.870 0.089 0.000 1.075 152 L CA 2.059 56.898 54.840 -0.002 0.000 0.752 152 L CB -0.531 41.437 42.059 -0.152 0.000 0.891 152 L HN 0.386 nan 8.230 nan 0.000 0.432 153 D N -0.270 120.204 120.400 0.122 0.000 2.097 153 D HA -0.200 4.440 4.640 0.000 0.000 0.195 153 D C 2.201 178.593 176.300 0.152 0.000 0.989 153 D CA 1.092 55.223 54.000 0.217 0.000 0.827 153 D CB -0.082 40.871 40.800 0.255 0.000 0.966 153 D HN 0.197 nan 8.370 nan 0.000 0.456 154 I N 1.196 121.831 120.570 0.109 0.000 2.151 154 I HA -0.279 3.891 4.170 0.000 0.000 0.243 154 I C 2.441 178.614 176.117 0.093 0.000 1.080 154 I CA 1.043 62.398 61.300 0.093 0.000 1.339 154 I CB -1.355 36.690 38.000 0.075 0.000 1.039 154 I HN -0.085 nan 8.210 nan 0.000 0.409 155 A N 1.191 124.075 122.820 0.106 0.000 1.851 155 A HA -0.171 4.149 4.320 0.000 0.000 0.216 155 A C 2.512 180.145 177.584 0.082 0.000 1.195 155 A CA 2.246 54.376 52.037 0.154 0.000 0.622 155 A CB -1.546 17.533 19.000 0.132 0.000 0.831 155 A HN 0.441 nan 8.150 nan 0.000 0.444 156 G N -0.935 107.841 108.800 -0.040 0.000 2.479 156 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 156 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 156 G C 1.077 175.925 174.900 -0.088 0.000 1.115 156 G CA 1.234 46.209 45.100 -0.208 0.000 0.757 156 G HN 0.492 nan 8.290 nan 0.000 0.560 157 D N -0.049 120.384 120.400 0.054 0.000 2.234 157 D HA 0.063 4.703 4.640 0.000 0.000 0.205 157 D C 2.400 178.714 176.300 0.022 0.000 0.962 157 D CA 0.360 54.444 54.000 0.138 0.000 0.855 157 D CB 0.272 41.162 40.800 0.149 0.000 0.951 157 D HN 0.399 nan 8.370 nan 0.000 0.500 158 I N -0.363 120.183 120.570 -0.041 0.000 3.039 158 I HA 0.005 4.175 4.170 0.000 0.000 0.270 158 I C 0.987 176.997 176.117 -0.177 0.000 1.150 158 I CA 0.015 61.206 61.300 -0.182 0.000 1.448 158 I CB 0.753 38.514 38.000 -0.398 0.000 1.197 158 I HN -0.079 nan 8.210 nan 0.000 0.450 159 C N 2.065 121.351 119.300 -0.024 0.000 2.464 159 C HA 0.223 4.683 4.460 0.000 0.000 0.370 159 C C 1.787 176.791 174.990 0.024 0.000 1.267 159 C CA -0.650 58.437 59.018 0.115 0.000 1.781 159 C CB -0.539 27.393 27.740 0.320 0.000 2.431 159 C HN 0.346 nan 8.230 nan 0.000 0.556 160 I N 4.900 125.424 120.570 -0.077 0.000 2.850 160 I HA -0.064 4.106 4.170 0.000 0.000 0.266 160 I C 0.906 176.797 176.117 -0.377 0.000 1.257 160 I CA 1.506 62.650 61.300 -0.260 0.000 1.465 160 I CB -0.304 37.452 38.000 -0.406 0.000 1.091 160 I HN 0.790 nan 8.210 nan 0.000 0.467 161 Y N -1.045 119.281 120.300 0.042 0.000 2.555 161 Y HA 0.312 4.862 4.550 0.000 0.000 0.259 161 Y C 0.624 176.536 175.900 0.020 0.000 1.179 161 Y CA -0.342 57.775 58.100 0.029 0.000 1.230 161 Y CB 0.053 38.532 38.460 0.031 0.000 1.146 161 Y HN -0.132 nan 8.280 nan 0.000 0.526 162 T N 1.033 115.649 114.554 0.103 0.000 2.886 162 T HA 0.355 4.705 4.350 0.000 0.000 0.292 162 T C -0.389 174.291 174.700 -0.033 0.000 1.012 162 T CA -0.938 61.191 62.100 0.048 0.000 0.982 162 T CB 1.616 70.518 68.868 0.056 0.000 1.018 162 T HN 0.249 nan 8.240 nan 0.000 0.451 163 N N 0.328 118.996 118.700 -0.054 0.000 2.879 163 N HA 0.371 5.111 4.740 0.000 0.000 0.329 163 N C -0.256 175.070 175.510 -0.306 0.000 1.337 163 N CA -0.726 52.274 53.050 -0.084 0.000 0.844 163 N CB 0.212 38.724 38.487 0.041 0.000 1.236 163 N HN 0.531 nan 8.380 nan 0.000 0.601 164 H N -2.352 116.692 119.070 -0.043 0.000 2.505 164 H HA 0.328 4.884 4.556 0.000 0.000 0.286 164 H C -1.155 173.927 175.328 -0.410 0.000 1.072 164 H CA -0.617 55.300 56.048 -0.219 0.000 1.141 164 H CB -0.348 29.342 29.762 -0.121 0.000 1.550 164 H HN 0.389 nan 8.280 nan 0.000 0.547 165 F N 2.607 122.390 119.950 -0.278 0.000 2.420 165 F HA 0.289 4.816 4.527 0.000 0.000 0.352 165 F C -0.243 175.413 175.800 -0.241 0.000 1.108 165 F CA -0.573 57.298 58.000 -0.214 0.000 1.162 165 F CB 0.360 39.316 39.000 -0.074 0.000 1.118 165 F HN 0.153 nan 8.300 nan 0.000 0.510 166 H N 3.013 121.723 119.070 -0.601 0.000 2.710 166 H HA 0.509 5.065 4.556 0.000 0.000 0.361 166 H C -0.736 174.274 175.328 -0.531 0.000 1.175 166 H CA -1.210 54.600 56.048 -0.397 0.000 1.206 166 H CB 1.965 31.600 29.762 -0.212 0.000 1.750 166 H HN 0.490 nan 8.280 nan 0.000 0.553 167 T N 2.800 117.305 114.554 -0.081 0.000 3.160 167 T HA 0.291 4.641 4.350 0.000 0.000 0.344 167 T C -0.176 174.510 174.700 -0.022 0.000 0.981 167 T CA -0.487 61.575 62.100 -0.063 0.000 1.170 167 T CB -0.221 68.669 68.868 0.037 0.000 1.016 167 T HN 0.206 nan 8.240 nan 0.000 0.492 168 I N 2.109 122.656 120.570 -0.039 0.000 2.488 168 I HA 0.518 4.688 4.170 0.000 0.000 0.299 168 I C 0.348 176.454 176.117 -0.020 0.000 0.984 168 I CA -0.555 60.724 61.300 -0.034 0.000 1.250 168 I CB 0.885 38.856 38.000 -0.049 0.000 1.389 168 I HN 0.275 nan 8.210 nan 0.000 0.488 169 E N 4.473 124.664 120.200 -0.015 0.000 2.283 169 E HA 0.327 4.677 4.350 0.000 0.000 0.258 169 E C -0.837 175.758 176.600 -0.007 0.000 0.893 169 E CA -0.437 55.955 56.400 -0.013 0.000 0.798 169 E CB 1.986 31.675 29.700 -0.018 0.000 1.242 169 E HN 0.594 nan 8.360 nan 0.000 0.414 170 E N 1.896 122.091 120.200 -0.008 0.000 2.561 170 E HA 0.615 4.965 4.350 0.000 0.000 0.254 170 E C -0.996 175.594 176.600 -0.017 0.000 1.213 170 E CA -0.819 55.577 56.400 -0.007 0.000 0.995 170 E CB 0.865 30.560 29.700 -0.009 0.000 1.233 170 E HN 0.144 nan 8.360 nan 0.000 0.556 171 L N 1.197 122.394 121.223 -0.044 0.000 2.969 171 L HA 0.185 4.525 4.340 0.000 0.000 0.250 171 L C -1.374 175.434 176.870 -0.104 0.000 0.953 171 L CA 0.166 54.992 54.840 -0.023 0.000 1.066 171 L CB 1.298 43.390 42.059 0.055 0.000 1.497 171 L HN 0.354 nan 8.230 nan 0.000 0.512 172 S N 2.627 118.187 115.700 -0.234 0.000 2.541 172 S HA 0.729 5.199 4.470 0.000 0.000 0.283 172 S C 0.068 174.592 174.600 -0.127 0.000 1.196 172 S CA 0.295 58.206 58.200 -0.482 0.000 1.062 172 S CB 0.786 63.638 63.200 -0.581 0.000 1.009 172 S HN 0.672 nan 8.310 nan 0.000 0.502 173 Y N 1.887 122.111 120.300 -0.125 0.000 2.657 173 Y HA 0.519 5.069 4.550 0.000 0.000 0.268 173 Y C -0.011 175.884 175.900 -0.008 0.000 1.159 173 Y CA -0.512 57.559 58.100 -0.049 0.000 1.093 173 Y CB -0.750 37.689 38.460 -0.036 0.000 1.360 173 Y HN 0.588 nan 8.280 nan 0.000 0.522 174 K N 0.000 120.242 120.400 -0.263 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 174 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543