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 1ht1_1_X 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 0.000 174.731 174.700 0.051 0.000 1.109 1 T CA 0.000 62.133 62.100 0.054 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 T N 5.083 119.661 114.554 0.041 0.000 2.886 2 T HA 0.709 5.059 4.350 0.000 0.000 0.292 2 T C -0.826 173.887 174.700 0.022 0.000 1.012 2 T CA -0.811 61.313 62.100 0.040 0.000 0.982 2 T CB 1.117 70.023 68.868 0.064 0.000 1.018 2 T HN 0.655 nan 8.240 nan 0.000 0.451 3 I N 3.319 123.898 120.570 0.014 0.000 2.447 3 I HA 0.505 4.675 4.170 0.000 0.000 0.287 3 I C -0.517 175.609 176.117 0.016 0.000 1.023 3 I CA -0.863 60.444 61.300 0.011 0.000 1.083 3 I CB 1.644 39.652 38.000 0.013 0.000 1.245 3 I HN 0.380 nan 8.210 nan 0.000 0.434 4 V N 4.037 123.957 119.914 0.011 0.000 2.680 4 V HA 0.637 4.757 4.120 0.000 0.000 0.309 4 V C -0.000 176.098 176.094 0.007 0.000 1.052 4 V CA -0.703 61.601 62.300 0.007 0.000 0.908 4 V CB 2.103 33.924 31.823 -0.004 0.000 1.001 4 V HN 0.800 nan 8.190 nan 0.000 0.431 5 S N 2.716 118.424 115.700 0.013 0.000 2.775 5 S HA 0.675 5.145 4.470 0.000 0.000 0.277 5 S C -1.016 173.597 174.600 0.022 0.000 1.156 5 S CA -0.360 57.852 58.200 0.020 0.000 1.081 5 S CB 1.098 64.316 63.200 0.030 0.000 1.054 5 S HN 0.531 nan 8.310 nan 0.000 0.482 6 V N 5.159 125.085 119.914 0.021 0.000 2.630 6 V HA 0.685 4.805 4.120 0.000 0.000 0.305 6 V C 0.302 176.423 176.094 0.046 0.000 1.046 6 V CA -0.895 61.420 62.300 0.026 0.000 0.934 6 V CB 1.806 33.638 31.823 0.014 0.000 1.003 6 V HN 0.834 nan 8.190 nan 0.000 0.451 7 R N 2.958 123.490 120.500 0.055 0.000 2.686 7 R HA 0.840 5.180 4.340 0.000 0.000 0.286 7 R C -0.938 175.404 176.300 0.070 0.000 0.969 7 R CA -0.805 55.345 56.100 0.082 0.000 0.898 7 R CB 1.786 32.143 30.300 0.096 0.000 1.183 7 R HN 0.859 nan 8.270 nan 0.000 0.456 8 R N 3.329 123.874 120.500 0.075 0.000 3.971 8 R HA 0.058 4.398 4.340 0.000 0.000 0.243 8 R C -1.552 174.747 176.300 -0.002 0.000 1.054 8 R CA -0.504 55.622 56.100 0.043 0.000 1.243 8 R CB 0.583 30.907 30.300 0.040 0.000 1.244 8 R HN 0.956 nan 8.270 nan 0.000 0.547 9 N N 2.788 121.454 118.700 -0.057 0.000 2.586 9 N HA -0.177 4.563 4.740 0.000 0.000 0.282 9 N C 0.485 175.711 175.510 -0.473 0.000 1.171 9 N CA 1.737 54.682 53.050 -0.174 0.000 0.733 9 N CB -0.953 37.468 38.487 -0.111 0.000 0.910 9 N HN 1.130 nan 8.380 nan 0.000 0.548 10 G N 0.602 109.031 108.800 -0.619 0.000 2.402 10 G HA2 -0.317 3.643 3.960 0.000 0.000 0.300 10 G HA3 -0.317 3.643 3.960 0.000 0.000 0.300 10 G C -0.417 173.746 174.900 -1.227 0.000 0.987 10 G CA 0.908 45.139 45.100 -1.449 0.000 0.881 10 G HN 0.905 nan 8.290 nan 0.000 0.512 11 H N -1.764 117.061 119.070 -0.409 0.000 3.172 11 H HA 0.511 5.067 4.556 0.000 0.000 0.322 11 H C -0.847 174.476 175.328 -0.009 0.000 1.003 11 H CA -0.560 55.390 56.048 -0.162 0.000 1.466 11 H CB 1.555 31.248 29.762 -0.115 0.000 1.673 11 H HN 0.241 nan 8.280 nan 0.000 0.512 12 V N 5.013 125.052 119.914 0.208 0.000 2.487 12 V HA 0.632 4.752 4.120 0.000 0.000 0.298 12 V C -0.286 175.873 176.094 0.108 0.000 1.028 12 V CA -0.580 61.821 62.300 0.168 0.000 0.860 12 V CB 1.494 33.443 31.823 0.210 0.000 0.991 12 V HN 0.538 nan 8.190 nan 0.000 0.427 13 V N 5.151 125.103 119.914 0.063 0.000 3.158 13 V HA 0.755 4.875 4.120 0.000 0.000 0.315 13 V C -0.663 175.445 176.094 0.024 0.000 1.148 13 V CA -0.841 61.477 62.300 0.030 0.000 1.042 13 V CB 2.282 34.102 31.823 -0.004 0.000 1.101 13 V HN 0.739 nan 8.190 nan 0.000 0.448 14 I N 1.156 121.733 120.570 0.011 0.000 2.611 14 I HA 0.704 4.874 4.170 0.000 0.000 0.287 14 I C -0.486 175.631 176.117 -0.000 0.000 1.184 14 I CA -0.588 60.720 61.300 0.013 0.000 1.054 14 I CB 1.853 39.869 38.000 0.026 0.000 1.257 14 I HN 1.025 nan 8.210 nan 0.000 0.435 15 A N 4.657 127.470 122.820 -0.011 0.000 2.335 15 A HA 0.905 5.225 4.320 0.000 0.000 0.304 15 A C -0.234 177.355 177.584 0.009 0.000 1.118 15 A CA -0.434 51.589 52.037 -0.024 0.000 0.757 15 A CB 1.482 20.425 19.000 -0.096 0.000 1.188 15 A HN 0.788 nan 8.150 nan 0.000 0.460 16 G N 1.092 109.918 108.800 0.043 0.000 2.568 16 G HA2 0.615 4.575 3.960 0.000 0.000 0.313 16 G HA3 0.615 4.575 3.960 0.000 0.000 0.313 16 G C -0.510 174.478 174.900 0.147 0.000 1.227 16 G CA -0.270 44.861 45.100 0.052 0.000 0.979 16 G HN 0.761 nan 8.290 nan 0.000 0.486 17 D N -1.494 118.978 120.400 0.120 0.000 2.406 17 D HA 0.481 5.121 4.640 0.000 0.000 0.288 17 D C 0.809 177.219 176.300 0.184 0.000 1.186 17 D CA 0.178 54.270 54.000 0.153 0.000 1.098 17 D CB 0.951 41.789 40.800 0.063 0.000 1.160 17 D HN 0.748 nan 8.370 nan 0.000 0.561 18 G N -1.268 107.622 108.800 0.149 0.000 4.399 18 G HA2 0.029 3.989 3.960 0.000 0.000 0.268 18 G HA3 0.029 3.989 3.960 0.000 0.000 0.268 18 G C 0.016 174.877 174.900 -0.066 0.000 1.038 18 G CA -0.287 44.839 45.100 0.043 0.000 0.811 18 G HN 0.432 nan 8.290 nan 0.000 0.408 19 Q N 0.985 120.778 119.800 -0.013 0.000 2.314 19 Q HA 0.646 4.986 4.340 0.000 0.000 0.258 19 Q C -0.425 175.573 176.000 -0.003 0.000 0.954 19 Q CA -0.233 55.566 55.803 -0.007 0.000 0.890 19 Q CB 1.225 29.982 28.738 0.032 0.000 1.210 19 Q HN 0.217 nan 8.270 nan 0.000 0.410 20 A N 3.179 125.998 122.820 -0.003 0.000 2.330 20 A HA 0.609 4.929 4.320 0.000 0.000 0.313 20 A C -0.965 176.634 177.584 0.024 0.000 1.124 20 A CA -0.558 51.482 52.037 0.004 0.000 0.774 20 A CB 1.706 20.702 19.000 -0.006 0.000 1.198 20 A HN 0.693 nan 8.150 nan 0.000 0.465 21 T N 2.278 116.849 114.554 0.030 0.000 2.829 21 T HA 0.558 4.908 4.350 0.000 0.000 0.280 21 T C -0.980 173.733 174.700 0.022 0.000 0.999 21 T CA -0.260 61.872 62.100 0.054 0.000 0.983 21 T CB 1.256 70.201 68.868 0.129 0.000 0.968 21 T HN 0.610 nan 8.240 nan 0.000 0.446 22 L N 3.363 124.607 121.223 0.034 0.000 2.377 22 L HA 0.652 4.992 4.340 0.000 0.000 0.270 22 L C 0.694 177.586 176.870 0.036 0.000 0.991 22 L CA 0.829 55.682 54.840 0.021 0.000 0.851 22 L CB 0.015 42.084 42.059 0.017 0.000 1.218 22 L HN 0.955 nan 8.230 nan 0.000 0.420 23 G N 4.451 113.271 108.800 0.033 0.000 2.557 23 G HA2 -0.355 3.605 3.960 0.000 0.000 0.292 23 G HA3 -0.355 3.605 3.960 0.000 0.000 0.292 23 G C 0.500 175.458 174.900 0.098 0.000 1.162 23 G CA 0.447 45.577 45.100 0.051 0.000 0.964 23 G HN 0.636 nan 8.290 nan 0.000 0.541 24 N N 2.154 120.904 118.700 0.083 0.000 2.275 24 N HA 0.293 5.033 4.740 0.000 0.000 0.236 24 N C 0.209 175.760 175.510 0.069 0.000 1.154 24 N CA 1.085 54.191 53.050 0.093 0.000 0.866 24 N CB 0.844 39.368 38.487 0.060 0.000 1.093 24 N HN 0.992 nan 8.380 nan 0.000 0.515 25 T N -2.428 112.165 114.554 0.066 0.000 2.893 25 T HA 0.503 4.853 4.350 0.000 0.000 0.291 25 T C 0.013 174.744 174.700 0.050 0.000 1.028 25 T CA -0.724 61.404 62.100 0.047 0.000 0.995 25 T CB 2.172 71.058 68.868 0.030 0.000 1.051 25 T HN -0.234 nan 8.240 nan 0.000 0.470 26 V N 4.220 124.157 119.914 0.038 0.000 2.455 26 V HA 0.194 4.314 4.120 0.000 0.000 0.273 26 V C 1.428 177.532 176.094 0.016 0.000 1.045 26 V CA -0.427 61.892 62.300 0.032 0.000 0.976 26 V CB 0.606 32.442 31.823 0.022 0.000 0.993 26 V HN 1.057 nan 8.190 nan 0.000 0.475 27 M N 3.982 123.589 119.600 0.012 0.000 2.257 27 M HA 0.215 4.695 4.480 0.000 0.000 0.260 27 M C 0.935 177.227 176.300 -0.013 0.000 1.102 27 M CA 1.467 56.769 55.300 0.002 0.000 1.169 27 M CB 0.392 32.995 32.600 0.005 0.000 1.323 27 M HN 0.561 nan 8.290 nan 0.000 0.447 28 K N -1.161 119.224 120.400 -0.025 0.000 2.435 28 K HA 0.452 4.772 4.320 0.000 0.000 0.251 28 K C -0.040 176.509 176.600 -0.085 0.000 0.954 28 K CA -0.140 56.112 56.287 -0.058 0.000 0.820 28 K CB 1.961 34.423 32.500 -0.063 0.000 1.292 28 K HN 0.191 nan 8.250 nan 0.000 0.436 29 G N 1.007 109.724 108.800 -0.139 0.000 2.944 29 G HA2 -0.012 3.948 3.960 0.000 0.000 0.223 29 G HA3 -0.012 3.948 3.960 0.000 0.000 0.223 29 G C -0.061 174.583 174.900 -0.428 0.000 1.071 29 G CA -0.286 44.712 45.100 -0.170 0.000 0.806 29 G HN 0.776 nan 8.290 nan 0.000 0.538 30 N N 0.473 118.813 118.700 -0.601 0.000 2.610 30 N HA 0.334 5.074 4.740 0.000 0.000 0.309 30 N C -0.641 174.428 175.510 -0.735 0.000 1.536 30 N CA -0.453 51.825 53.050 -1.288 0.000 0.954 30 N CB 1.476 39.401 38.487 -0.937 0.000 1.310 30 N HN -0.120 nan 8.380 nan 0.000 0.502 31 V N 1.022 120.686 119.914 -0.416 0.000 2.555 31 V HA 0.037 4.157 4.120 0.000 0.000 0.286 31 V C 0.730 176.805 176.094 -0.032 0.000 1.044 31 V CA -0.358 61.853 62.300 -0.148 0.000 1.026 31 V CB 1.081 32.858 31.823 -0.077 0.000 0.981 31 V HN 0.436 nan 8.190 nan 0.000 0.480 32 K N 4.602 125.037 120.400 0.059 0.000 2.220 32 K HA 0.216 4.536 4.320 0.000 0.000 0.283 32 K C 0.639 177.307 176.600 0.113 0.000 1.098 32 K CA -0.141 56.231 56.287 0.142 0.000 0.928 32 K CB 0.124 32.717 32.500 0.155 0.000 1.214 32 K HN 0.597 nan 8.250 nan 0.000 0.442 33 K N 1.716 122.103 120.400 -0.022 0.000 2.374 33 K HA 0.116 4.436 4.320 0.000 0.000 0.196 33 K C -0.462 176.058 176.600 -0.133 0.000 1.023 33 K CA -0.058 56.002 56.287 -0.379 0.000 1.103 33 K CB 0.800 33.042 32.500 -0.431 0.000 0.848 33 K HN 0.199 nan 8.250 nan 0.000 0.528 34 V N 1.843 121.811 119.914 0.090 0.000 2.760 34 V HA 0.436 4.556 4.120 0.000 0.000 0.309 34 V C -0.510 175.657 176.094 0.121 0.000 1.077 34 V CA -1.065 61.306 62.300 0.119 0.000 0.910 34 V CB 1.867 33.727 31.823 0.060 0.000 1.008 34 V HN 0.315 nan 8.190 nan 0.000 0.424 35 R N 3.274 123.815 120.500 0.069 0.000 2.909 35 R HA 0.837 5.177 4.340 0.000 0.000 0.262 35 R C -1.201 175.057 176.300 -0.070 0.000 1.095 35 R CA -1.298 54.806 56.100 0.008 0.000 0.965 35 R CB 1.820 32.133 30.300 0.022 0.000 1.300 35 R HN 0.487 nan 8.270 nan 0.000 0.442 36 R N 0.019 120.477 120.500 -0.070 0.000 2.750 36 R HA 0.636 4.976 4.340 0.000 0.000 0.281 36 R C -1.278 174.982 176.300 -0.067 0.000 0.972 36 R CA -0.945 55.117 56.100 -0.063 0.000 0.912 36 R CB 1.773 32.059 30.300 -0.023 0.000 1.187 36 R HN 0.421 nan 8.270 nan 0.000 0.464 37 L N 0.127 121.330 121.223 -0.033 0.000 2.479 37 L HA 0.482 4.822 4.340 0.000 0.000 0.255 37 L C -0.781 176.155 176.870 0.109 0.000 1.026 37 L CA -1.135 53.712 54.840 0.012 0.000 0.842 37 L CB 0.165 42.224 42.059 -0.000 0.000 1.444 37 L HN 0.619 nan 8.230 nan 0.000 0.409 38 Y N 1.928 122.186 120.300 -0.071 0.000 2.978 38 Y HA -0.274 4.276 4.550 0.000 0.000 0.142 38 Y C 0.638 176.505 175.900 -0.055 0.000 1.837 38 Y CA 0.769 58.822 58.100 -0.079 0.000 0.947 38 Y CB -1.416 36.971 38.460 -0.123 0.000 1.519 38 Y HN 0.925 nan 8.280 nan 0.000 0.359 39 N N 2.136 120.731 118.700 -0.174 0.000 2.716 39 N HA -0.243 4.497 4.740 0.000 0.000 0.250 39 N C 0.033 175.488 175.510 -0.093 0.000 1.033 39 N CA 1.853 54.801 53.050 -0.171 0.000 0.727 39 N CB -0.803 37.513 38.487 -0.285 0.000 0.950 39 N HN 0.763 nan 8.380 nan 0.000 0.541 40 D N -2.967 117.412 120.400 -0.036 0.000 3.070 40 D HA -0.250 4.390 4.640 0.000 0.000 0.220 40 D C 0.923 177.231 176.300 0.013 0.000 1.176 40 D CA 1.686 55.681 54.000 -0.009 0.000 0.924 40 D CB -0.659 40.133 40.800 -0.014 0.000 1.124 40 D HN 0.642 nan 8.370 nan 0.000 0.411 41 K N -0.481 119.934 120.400 0.026 0.000 2.137 41 K HA 0.101 4.421 4.320 0.000 0.000 0.202 41 K C 0.619 177.274 176.600 0.092 0.000 1.052 41 K CA 0.746 57.071 56.287 0.063 0.000 0.961 41 K CB 0.591 33.142 32.500 0.085 0.000 0.741 41 K HN 0.054 nan 8.250 nan 0.000 0.452 42 V N 4.185 124.169 119.914 0.115 0.000 2.427 42 V HA 0.189 4.309 4.120 0.000 0.000 0.286 42 V C -0.147 175.973 176.094 0.043 0.000 1.034 42 V CA -0.939 61.417 62.300 0.094 0.000 0.893 42 V CB 1.386 33.282 31.823 0.120 0.000 0.982 42 V HN 0.161 nan 8.190 nan 0.000 0.452 43 I N 2.611 123.198 120.570 0.029 0.000 2.378 43 I HA 0.936 5.106 4.170 0.000 0.000 0.291 43 I C -0.136 175.952 176.117 -0.049 0.000 0.992 43 I CA -0.746 60.546 61.300 -0.014 0.000 1.154 43 I CB 1.031 39.038 38.000 0.013 0.000 1.315 43 I HN 0.611 nan 8.210 nan 0.000 0.448 44 A N 4.267 126.989 122.820 -0.163 0.000 2.354 44 A HA 1.013 5.333 4.320 0.000 0.000 0.321 44 A C -0.080 177.486 177.584 -0.031 0.000 1.125 44 A CA -0.299 51.600 52.037 -0.230 0.000 0.799 44 A CB 1.593 20.077 19.000 -0.860 0.000 1.293 44 A HN 1.211 nan 8.150 nan 0.000 0.452 45 G N -0.659 108.262 108.800 0.201 0.000 2.696 45 G HA2 0.768 4.728 3.960 0.000 0.000 0.295 45 G HA3 0.768 4.728 3.960 0.000 0.000 0.295 45 G C -1.022 174.190 174.900 0.519 0.000 1.398 45 G CA -0.386 44.893 45.100 0.299 0.000 0.920 45 G HN 1.442 nan 8.290 nan 0.000 0.492 46 F N -1.024 119.072 119.950 0.243 0.000 2.726 46 F HA 0.926 5.453 4.527 0.000 0.000 0.324 46 F C -0.385 175.469 175.800 0.090 0.000 1.140 46 F CA -1.945 56.149 58.000 0.157 0.000 0.964 46 F CB 1.748 40.785 39.000 0.061 0.000 1.399 46 F HN 0.898 nan 8.300 nan 0.000 0.491 47 A N 0.903 123.849 122.820 0.210 0.000 2.499 47 A HA 0.856 5.176 4.320 0.000 0.000 0.280 47 A C -0.204 177.499 177.584 0.199 0.000 1.135 47 A CA 0.072 52.159 52.037 0.083 0.000 0.744 47 A CB 0.430 19.462 19.000 0.054 0.000 1.213 47 A HN 2.358 nan 8.150 nan 0.000 0.434 48 G N 0.637 109.570 108.800 0.221 0.000 2.347 48 G HA2 0.511 4.471 3.960 0.000 0.000 0.224 48 G HA3 0.511 4.471 3.960 0.000 0.000 0.224 48 G C 0.198 175.235 174.900 0.229 0.000 1.318 48 G CA 0.147 45.364 45.100 0.195 0.000 1.016 48 G HN 1.658 nan 8.290 nan 0.000 0.469 49 G N -0.261 108.618 108.800 0.131 0.000 2.378 49 G HA2 0.477 4.437 3.960 0.000 0.000 0.255 49 G HA3 0.477 4.437 3.960 0.000 0.000 0.255 49 G C 1.104 176.048 174.900 0.074 0.000 1.270 49 G CA 1.102 46.256 45.100 0.090 0.000 0.876 49 G HN 0.922 nan 8.290 nan 0.000 0.521 50 T N 2.737 117.375 114.554 0.141 0.000 2.708 50 T HA -0.162 4.188 4.350 0.000 0.000 0.266 50 T C 2.745 177.460 174.700 0.026 0.000 1.037 50 T CA 1.841 64.018 62.100 0.129 0.000 1.146 50 T CB -0.110 68.874 68.868 0.193 0.000 0.865 50 T HN 0.651 nan 8.240 nan 0.000 0.435 51 A N 1.287 124.134 122.820 0.044 0.000 2.067 51 A HA -0.044 4.276 4.320 0.000 0.000 0.217 51 A C 2.006 179.554 177.584 -0.061 0.000 1.156 51 A CA 1.124 53.175 52.037 0.023 0.000 0.683 51 A CB -0.311 18.663 19.000 -0.044 0.000 0.808 51 A HN 0.304 nan 8.150 nan 0.000 0.455 52 D N 0.357 120.687 120.400 -0.117 0.000 2.103 52 D HA 0.000 4.640 4.640 0.000 0.000 0.199 52 D C 2.323 178.405 176.300 -0.364 0.000 0.978 52 D CA 1.508 55.393 54.000 -0.192 0.000 0.829 52 D CB -0.467 40.253 40.800 -0.133 0.000 0.981 52 D HN 0.363 nan 8.370 nan 0.000 0.464 53 A N 0.641 123.128 122.820 -0.555 0.000 1.883 53 A HA -0.183 4.137 4.320 0.000 0.000 0.217 53 A C 2.207 179.351 177.584 -0.734 0.000 1.186 53 A CA 1.111 52.499 52.037 -1.082 0.000 0.624 53 A CB -1.258 16.521 19.000 -2.035 0.000 0.822 53 A HN 0.255 nan 8.150 nan 0.000 0.444 54 F N 1.097 120.743 119.950 -0.507 0.000 2.032 54 F HA -0.325 4.202 4.527 0.000 0.000 0.297 54 F C 2.706 178.391 175.800 -0.192 0.000 1.125 54 F CA 2.359 60.226 58.000 -0.222 0.000 1.202 54 F CB -0.455 38.458 39.000 -0.145 0.000 0.958 54 F HN 0.280 nan 8.300 nan 0.000 0.491 55 T N 1.796 116.392 114.554 0.071 0.000 2.544 55 T HA -0.287 4.063 4.350 0.000 0.000 0.264 55 T C 1.918 176.551 174.700 -0.112 0.000 1.096 55 T CA 2.026 64.095 62.100 -0.051 0.000 1.181 55 T CB -0.903 67.872 68.868 -0.155 0.000 0.864 55 T HN 0.232 nan 8.240 nan 0.000 0.415 56 L N -0.167 120.868 121.223 -0.314 0.000 1.963 56 L HA -0.158 4.182 4.340 0.000 0.000 0.220 56 L C 2.546 179.359 176.870 -0.095 0.000 1.076 56 L CA 1.638 56.241 54.840 -0.396 0.000 0.772 56 L CB -0.844 40.758 42.059 -0.762 0.000 0.892 56 L HN 0.177 nan 8.230 nan 0.000 0.435 57 F N 0.156 120.042 119.950 -0.107 0.000 2.287 57 F HA -0.212 4.315 4.527 0.000 0.000 0.301 57 F C 2.635 178.484 175.800 0.081 0.000 1.069 57 F CA 0.951 58.965 58.000 0.024 0.000 1.372 57 F CB -0.792 38.178 39.000 -0.051 0.000 1.056 57 F HN 0.209 nan 8.300 nan 0.000 0.523 58 E N -0.466 119.869 120.200 0.224 0.000 2.072 58 E HA -0.174 4.176 4.350 0.000 0.000 0.190 58 E C 2.275 178.940 176.600 0.108 0.000 0.982 58 E CA 0.783 57.281 56.400 0.164 0.000 0.803 58 E CB -0.397 29.403 29.700 0.167 0.000 0.755 58 E HN 0.267 nan 8.360 nan 0.000 0.453 59 L N 0.563 121.837 121.223 0.085 0.000 2.044 59 L HA -0.086 4.254 4.340 0.000 0.000 0.205 59 L C 2.143 179.069 176.870 0.094 0.000 1.075 59 L CA 1.310 56.184 54.840 0.056 0.000 0.747 59 L CB -0.905 41.165 42.059 0.019 0.000 0.903 59 L HN 0.039 nan 8.230 nan 0.000 0.435 60 F N 0.932 120.884 119.950 0.003 0.000 2.154 60 F HA -0.269 4.258 4.527 0.000 0.000 0.301 60 F C 2.452 178.235 175.800 -0.028 0.000 1.087 60 F CA 2.183 60.191 58.000 0.013 0.000 1.274 60 F CB -0.380 38.667 39.000 0.079 0.000 1.009 60 F HN 0.367 nan 8.300 nan 0.000 0.485 61 E N -0.178 119.970 120.200 -0.087 0.000 2.072 61 E HA -0.243 4.107 4.350 0.000 0.000 0.191 61 E C 2.471 178.971 176.600 -0.167 0.000 0.985 61 E CA 1.011 57.307 56.400 -0.173 0.000 0.801 61 E CB -0.198 29.516 29.700 0.023 0.000 0.750 61 E HN 0.382 nan 8.360 nan 0.000 0.452 62 R N 0.033 120.480 120.500 -0.088 0.000 2.193 62 R HA -0.020 4.320 4.340 0.000 0.000 0.213 62 R C 1.834 178.035 176.300 -0.164 0.000 1.055 62 R CA 0.659 56.709 56.100 -0.084 0.000 0.995 62 R CB 0.246 30.522 30.300 -0.040 0.000 0.893 62 R HN -0.077 nan 8.270 nan 0.000 0.459 63 K N 0.298 120.583 120.400 -0.193 0.000 2.366 63 K HA -0.034 4.286 4.320 0.000 0.000 0.198 63 K C 1.757 178.158 176.600 -0.333 0.000 1.044 63 K CA 0.596 56.744 56.287 -0.232 0.000 0.973 63 K CB 0.164 32.633 32.500 -0.051 0.000 0.767 63 K HN 0.260 nan 8.250 nan 0.000 0.475 64 L N 0.962 121.913 121.223 -0.455 0.000 2.071 64 L HA -0.115 4.225 4.340 0.000 0.000 0.201 64 L C 2.315 178.970 176.870 -0.358 0.000 1.076 64 L CA 1.037 55.524 54.840 -0.589 0.000 0.755 64 L CB -0.383 40.940 42.059 -1.226 0.000 0.915 64 L HN 0.196 nan 8.230 nan 0.000 0.445 65 E N -0.090 119.995 120.200 -0.191 0.000 2.401 65 E HA -0.278 4.072 4.350 0.000 0.000 0.199 65 E C 2.045 178.613 176.600 -0.053 0.000 1.023 65 E CA 1.065 57.506 56.400 0.068 0.000 0.859 65 E CB -0.254 29.540 29.700 0.156 0.000 0.780 65 E HN 0.526 nan 8.360 nan 0.000 0.523 66 M N 0.580 120.061 119.600 -0.198 0.000 2.248 66 M HA -0.028 4.452 4.480 0.000 0.000 0.265 66 M C 0.387 176.497 176.300 -0.318 0.000 1.079 66 M CA 1.054 56.159 55.300 -0.324 0.000 1.150 66 M CB 0.527 32.794 32.600 -0.555 0.000 1.366 66 M HN 0.066 nan 8.290 nan 0.000 0.433 67 H N 1.282 120.331 119.070 -0.035 0.000 2.355 67 H HA 0.288 4.844 4.556 0.000 0.000 0.232 67 H C -0.490 174.840 175.328 0.004 0.000 1.422 67 H CA -0.323 55.714 56.048 -0.018 0.000 1.261 67 H CB -0.412 29.340 29.762 -0.018 0.000 1.595 67 H HN 0.392 nan 8.280 nan 0.000 0.529 68 Q N 0.714 120.573 119.800 0.098 0.000 2.402 68 Q HA -0.207 4.133 4.340 0.000 0.000 0.356 68 Q C 1.045 177.102 176.000 0.094 0.000 1.344 68 Q CA 0.722 56.587 55.803 0.104 0.000 1.062 68 Q CB -1.264 27.537 28.738 0.105 0.000 1.268 68 Q HN 1.016 nan 8.270 nan 0.000 0.383 69 G N 0.971 109.757 108.800 -0.022 0.000 2.420 69 G HA2 -0.364 3.596 3.960 0.000 0.000 0.305 69 G HA3 -0.364 3.596 3.960 0.000 0.000 0.305 69 G C 0.066 174.889 174.900 -0.127 0.000 0.971 69 G CA 0.827 45.761 45.100 -0.278 0.000 0.843 69 G HN 0.785 nan 8.290 nan 0.000 0.512 70 H N 0.847 119.871 119.070 -0.077 0.000 3.160 70 H HA 0.150 4.706 4.556 0.000 0.000 0.257 70 H C 1.597 176.905 175.328 -0.034 0.000 1.140 70 H CA -0.291 55.740 56.048 -0.028 0.000 1.492 70 H CB 0.240 30.007 29.762 0.009 0.000 1.529 70 H HN 0.117 nan 8.280 nan 0.000 0.490 71 L N 5.714 126.817 121.223 -0.199 0.000 1.957 71 L HA -0.297 4.043 4.340 0.000 0.000 0.228 71 L C 2.311 179.243 176.870 0.103 0.000 1.086 71 L CA 1.948 56.761 54.840 -0.045 0.000 0.796 71 L CB -1.007 41.017 42.059 -0.059 0.000 0.900 71 L HN 0.506 nan 8.230 nan 0.000 0.439 72 V N 0.019 119.950 119.914 0.028 0.000 2.250 72 V HA -0.325 3.795 4.120 0.000 0.000 0.250 72 V C 2.706 178.948 176.094 0.246 0.000 1.060 72 V CA 2.186 64.576 62.300 0.149 0.000 1.030 72 V CB -0.915 30.993 31.823 0.141 0.000 0.643 72 V HN 0.419 nan 8.190 nan 0.000 0.445 73 K N 0.481 121.129 120.400 0.413 0.000 2.025 73 K HA -0.041 4.279 4.320 0.000 0.000 0.207 73 K C 2.218 178.941 176.600 0.205 0.000 1.049 73 K CA 1.786 58.199 56.287 0.210 0.000 0.933 73 K CB -0.768 31.752 32.500 0.033 0.000 0.714 73 K HN 0.487 nan 8.250 nan 0.000 0.438 74 A N 0.382 123.360 122.820 0.263 0.000 2.172 74 A HA 0.000 4.320 4.320 0.000 0.000 0.216 74 A C 2.110 179.887 177.584 0.322 0.000 1.154 74 A CA 1.720 53.910 52.037 0.256 0.000 0.701 74 A CB -0.292 18.720 19.000 0.020 0.000 0.789 74 A HN 0.344 nan 8.150 nan 0.000 0.465 75 A N -1.135 121.901 122.820 0.361 0.000 1.887 75 A HA 0.164 4.484 4.320 0.000 0.000 0.212 75 A C 1.999 179.722 177.584 0.231 0.000 1.198 75 A CA 1.122 53.385 52.037 0.376 0.000 0.628 75 A CB -0.760 18.417 19.000 0.294 0.000 0.847 75 A HN 0.645 nan 8.150 nan 0.000 0.449 76 V N 0.193 120.213 119.914 0.177 0.000 3.444 76 V HA -0.073 4.047 4.120 0.000 0.000 0.271 76 V C 1.828 177.998 176.094 0.127 0.000 1.188 76 V CA 1.688 64.062 62.300 0.124 0.000 1.168 76 V CB -0.564 31.310 31.823 0.085 0.000 0.810 76 V HN 0.515 nan 8.190 nan 0.000 0.500 77 E N -0.556 119.744 120.200 0.167 0.000 2.166 77 E HA -0.009 4.341 4.350 0.000 0.000 0.192 77 E C 1.863 178.573 176.600 0.184 0.000 0.967 77 E CA 0.711 57.212 56.400 0.168 0.000 0.840 77 E CB 0.210 30.047 29.700 0.228 0.000 0.795 77 E HN 0.567 nan 8.360 nan 0.000 0.470 78 L N 0.820 122.179 121.223 0.226 0.000 2.156 78 L HA 0.069 4.409 4.340 0.000 0.000 0.208 78 L C 2.064 179.101 176.870 0.277 0.000 1.095 78 L CA 1.545 56.523 54.840 0.230 0.000 0.770 78 L CB -0.280 41.945 42.059 0.276 0.000 0.914 78 L HN -0.030 nan 8.230 nan 0.000 0.439 79 A N -0.787 122.188 122.820 0.258 0.000 2.119 79 A HA -0.119 4.201 4.320 0.000 0.000 0.217 79 A C 2.336 180.025 177.584 0.175 0.000 1.153 79 A CA 1.266 53.450 52.037 0.245 0.000 0.692 79 A CB -0.493 18.589 19.000 0.137 0.000 0.799 79 A HN 0.403 nan 8.150 nan 0.000 0.458 80 K N 0.297 120.791 120.400 0.156 0.000 2.029 80 K HA -0.107 4.213 4.320 0.000 0.000 0.205 80 K C 1.064 177.743 176.600 0.130 0.000 1.042 80 K CA 1.510 57.865 56.287 0.113 0.000 0.949 80 K CB -0.392 32.165 32.500 0.094 0.000 0.740 80 K HN 0.402 nan 8.250 nan 0.000 0.442 81 D N -0.063 120.426 120.400 0.149 0.000 2.178 81 D HA -0.188 4.452 4.640 0.000 0.000 0.202 81 D C 1.710 178.131 176.300 0.202 0.000 0.974 81 D CA 0.576 54.657 54.000 0.136 0.000 0.841 81 D CB -0.202 40.660 40.800 0.103 0.000 0.953 81 D HN 0.316 nan 8.370 nan 0.000 0.478 82 W N 2.872 124.182 121.300 0.017 0.000 2.332 82 W HA -0.145 4.515 4.660 0.000 0.000 0.321 82 W C 2.295 178.813 176.519 -0.002 0.000 1.219 82 W CA 1.054 58.400 57.345 0.003 0.000 1.277 82 W CB -0.646 28.812 29.460 -0.003 0.000 1.161 82 W HN -0.103 nan 8.180 nan 0.000 0.476 83 R N -0.374 120.236 120.500 0.184 0.000 2.189 83 R HA -0.081 4.259 4.340 0.000 0.000 0.218 83 R C 1.903 178.236 176.300 0.056 0.000 1.074 83 R CA 1.784 57.897 56.100 0.022 0.000 0.991 83 R CB -0.225 30.041 30.300 -0.057 0.000 0.883 83 R HN 0.088 nan 8.270 nan 0.000 0.457 84 T N 0.434 115.039 114.554 0.086 0.000 2.739 84 T HA -0.080 4.270 4.350 0.000 0.000 0.246 84 T C 0.289 175.029 174.700 0.066 0.000 1.058 84 T CA 0.312 62.450 62.100 0.063 0.000 1.184 84 T CB -0.407 68.497 68.868 0.060 0.000 0.887 84 T HN 0.228 nan 8.240 nan 0.000 0.408 85 D N 1.338 121.784 120.400 0.078 0.000 2.662 85 D HA -0.056 4.584 4.640 0.000 0.000 0.233 85 D C 1.046 177.383 176.300 0.062 0.000 1.129 85 D CA 0.214 54.251 54.000 0.062 0.000 0.851 85 D CB 0.588 41.423 40.800 0.060 0.000 1.152 85 D HN 0.181 nan 8.370 nan 0.000 0.507 86 R N 3.221 123.746 120.500 0.041 0.000 2.096 86 R HA -0.148 4.192 4.340 0.000 0.000 0.235 86 R C 2.234 178.554 176.300 0.034 0.000 1.127 86 R CA 1.351 57.472 56.100 0.035 0.000 0.968 86 R CB -0.063 30.250 30.300 0.022 0.000 0.861 86 R HN 0.542 nan 8.270 nan 0.000 0.440 87 M N 0.446 120.061 119.600 0.024 0.000 2.064 87 M HA -0.106 4.374 4.480 0.000 0.000 0.260 87 M C 2.399 178.710 176.300 0.017 0.000 1.073 87 M CA 1.728 57.035 55.300 0.011 0.000 1.124 87 M CB -1.085 31.513 32.600 -0.002 0.000 1.326 87 M HN 0.120 nan 8.290 nan 0.000 0.410 88 L N -0.253 120.983 121.223 0.023 0.000 2.042 88 L HA -0.185 4.155 4.340 0.000 0.000 0.210 88 L C 2.763 179.713 176.870 0.133 0.000 1.076 88 L CA 1.269 56.121 54.840 0.020 0.000 0.749 88 L CB -0.789 41.278 42.059 0.014 0.000 0.893 88 L HN 0.361 nan 8.230 nan 0.000 0.432 89 R N 0.260 120.864 120.500 0.173 0.000 2.249 89 R HA -0.170 4.170 4.340 0.000 0.000 0.230 89 R C 2.131 178.526 176.300 0.160 0.000 1.121 89 R CA 0.953 57.178 56.100 0.208 0.000 0.997 89 R CB 0.097 30.465 30.300 0.112 0.000 0.867 89 R HN 0.233 nan 8.270 nan 0.000 0.465 90 K N 0.898 121.361 120.400 0.105 0.000 1.991 90 K HA -0.079 4.241 4.320 0.000 0.000 0.207 90 K C 0.940 177.593 176.600 0.089 0.000 1.045 90 K CA 0.724 57.053 56.287 0.071 0.000 0.937 90 K CB -0.764 31.756 32.500 0.033 0.000 0.720 90 K HN 0.231 nan 8.250 nan 0.000 0.438 91 L N 2.238 123.504 121.223 0.073 0.000 2.513 91 L HA 0.099 4.439 4.340 0.000 0.000 0.272 91 L C -0.095 176.883 176.870 0.180 0.000 1.187 91 L CA -0.033 54.840 54.840 0.055 0.000 0.895 91 L CB -0.285 41.744 42.059 -0.050 0.000 1.147 91 L HN 0.131 nan 8.230 nan 0.000 0.483 92 E N 2.889 123.183 120.200 0.157 0.000 2.183 92 E HA 0.913 5.263 4.350 0.000 0.000 0.271 92 E C -0.715 176.010 176.600 0.208 0.000 0.919 92 E CA -0.978 55.566 56.400 0.240 0.000 0.781 92 E CB 1.960 31.738 29.700 0.131 0.000 1.140 92 E HN 0.953 nan 8.360 nan 0.000 0.402 93 A N 2.918 125.946 122.820 0.346 0.000 2.566 93 A HA 0.527 4.847 4.320 0.000 0.000 0.290 93 A C -1.812 175.982 177.584 0.350 0.000 1.071 93 A CA -0.885 51.303 52.037 0.251 0.000 0.658 93 A CB 1.211 20.268 19.000 0.095 0.000 1.285 93 A HN 0.571 nan 8.150 nan 0.000 0.427 94 L N 1.080 122.449 121.223 0.244 0.000 2.333 94 L HA 0.549 4.889 4.340 0.000 0.000 0.280 94 L C -1.198 175.810 176.870 0.230 0.000 1.004 94 L CA -0.801 54.167 54.840 0.212 0.000 0.820 94 L CB 1.535 43.663 42.059 0.115 0.000 1.247 94 L HN 0.659 nan 8.230 nan 0.000 0.416 95 L N 3.003 124.365 121.223 0.231 0.000 2.358 95 L HA 0.772 5.112 4.340 0.000 0.000 0.268 95 L C 0.054 177.021 176.870 0.162 0.000 1.032 95 L CA -0.238 54.736 54.840 0.224 0.000 0.805 95 L CB 1.681 43.848 42.059 0.180 0.000 1.253 95 L HN 0.650 nan 8.230 nan 0.000 0.452 96 A N 1.448 124.370 122.820 0.171 0.000 2.684 96 A HA 0.653 4.973 4.320 0.000 0.000 0.289 96 A C -1.415 176.210 177.584 0.068 0.000 1.139 96 A CA -0.373 51.723 52.037 0.098 0.000 0.793 96 A CB 0.680 19.739 19.000 0.099 0.000 1.334 96 A HN 0.313 nan 8.150 nan 0.000 0.408 97 V N 1.571 121.492 119.914 0.013 0.000 2.483 97 V HA 0.871 4.991 4.120 0.000 0.000 0.295 97 V C 0.470 176.586 176.094 0.037 0.000 1.035 97 V CA 0.340 62.635 62.300 -0.009 0.000 0.896 97 V CB 1.529 33.270 31.823 -0.137 0.000 0.986 97 V HN 1.331 nan 8.190 nan 0.000 0.447 98 A N 3.940 126.793 122.820 0.054 0.000 2.569 98 A HA 0.994 5.314 4.320 0.000 0.000 0.290 98 A C -1.122 176.496 177.584 0.057 0.000 1.136 98 A CA -0.323 51.745 52.037 0.052 0.000 0.710 98 A CB 2.175 21.205 19.000 0.050 0.000 1.303 98 A HN 0.875 nan 8.150 nan 0.000 0.413 99 D N -1.183 119.234 120.400 0.029 0.000 3.182 99 D HA 0.041 4.681 4.640 0.000 0.000 0.352 99 D C 0.395 176.647 176.300 -0.079 0.000 1.421 99 D CA 0.130 54.135 54.000 0.009 0.000 0.912 99 D CB 0.014 40.818 40.800 0.006 0.000 1.461 99 D HN 0.466 nan 8.370 nan 0.000 0.548 100 E N -0.626 119.469 120.200 -0.176 0.000 2.268 100 E HA -0.110 4.240 4.350 0.000 0.000 0.195 100 E C 1.527 177.777 176.600 -0.584 0.000 0.995 100 E CA 2.038 58.114 56.400 -0.541 0.000 0.836 100 E CB -0.013 29.443 29.700 -0.406 0.000 0.763 100 E HN 0.511 nan 8.360 nan 0.000 0.491 101 T N -2.285 112.093 114.554 -0.294 0.000 2.925 101 T HA 0.425 4.775 4.350 0.000 0.000 0.245 101 T C 0.591 175.206 174.700 -0.141 0.000 1.025 101 T CA 0.232 62.200 62.100 -0.219 0.000 1.149 101 T CB 0.448 69.206 68.868 -0.184 0.000 0.866 101 T HN 0.165 nan 8.240 nan 0.000 0.437 102 A N 0.102 122.865 122.820 -0.096 0.000 2.599 102 A HA 0.702 5.022 4.320 0.000 0.000 0.290 102 A C -1.148 176.431 177.584 -0.009 0.000 1.101 102 A CA -0.803 51.209 52.037 -0.041 0.000 0.674 102 A CB 1.411 20.392 19.000 -0.033 0.000 1.277 102 A HN 0.241 nan 8.150 nan 0.000 0.419 103 S N 0.160 115.866 115.700 0.010 0.000 2.498 103 S HA 0.660 5.130 4.470 0.000 0.000 0.317 103 S C -0.634 173.980 174.600 0.022 0.000 1.090 103 S CA -0.437 57.777 58.200 0.024 0.000 1.089 103 S CB 0.613 63.832 63.200 0.032 0.000 0.997 103 S HN 1.118 nan 8.310 nan 0.000 0.470 104 L N 1.039 122.277 121.223 0.024 0.000 2.250 104 L HA 0.802 5.142 4.340 0.000 0.000 0.252 104 L C -0.921 175.961 176.870 0.021 0.000 1.054 104 L CA -1.000 53.853 54.840 0.022 0.000 0.856 104 L CB 0.379 42.454 42.059 0.027 0.000 1.443 104 L HN 0.307 nan 8.230 nan 0.000 0.427 105 I N 1.156 121.739 120.570 0.021 0.000 2.648 105 I HA 0.524 4.694 4.170 0.000 0.000 0.304 105 I C -0.618 175.518 176.117 0.032 0.000 1.009 105 I CA -0.445 60.872 61.300 0.029 0.000 1.114 105 I CB 1.838 39.849 38.000 0.019 0.000 1.293 105 I HN 0.546 nan 8.210 nan 0.000 0.449 106 I N 3.500 124.109 120.570 0.066 0.000 2.503 106 I HA 0.175 4.345 4.170 0.000 0.000 0.282 106 I C 0.084 176.284 176.117 0.137 0.000 1.059 106 I CA -0.318 61.052 61.300 0.117 0.000 1.081 106 I CB 1.978 40.066 38.000 0.148 0.000 1.210 106 I HN 0.627 nan 8.210 nan 0.000 0.450 107 T N 0.746 115.242 114.554 -0.097 0.000 2.936 107 T HA 0.411 4.761 4.350 0.000 0.000 0.282 107 T C 1.263 175.351 174.700 -1.019 0.000 1.003 107 T CA -0.287 61.579 62.100 -0.390 0.000 1.005 107 T CB 1.921 70.639 68.868 -0.250 0.000 1.097 107 T HN 0.595 nan 8.240 nan 0.000 0.532 108 G N 0.238 108.239 108.800 -1.331 0.000 2.625 108 G HA2 -0.053 3.907 3.960 0.000 0.000 0.214 108 G HA3 -0.053 3.907 3.960 0.000 0.000 0.214 108 G C 0.578 174.988 174.900 -0.817 0.000 1.132 108 G CA -0.113 43.979 45.100 -1.681 0.000 0.782 108 G HN 0.738 nan 8.290 nan 0.000 0.538 109 N N 0.621 119.019 118.700 -0.504 0.000 2.920 109 N HA 0.377 5.117 4.740 0.000 0.000 0.310 109 N C 1.053 176.443 175.510 -0.200 0.000 1.384 109 N CA 0.373 53.255 53.050 -0.279 0.000 1.083 109 N CB 0.476 38.846 38.487 -0.194 0.000 1.389 109 N HN 0.136 nan 8.380 nan 0.000 0.521 110 G N 0.915 109.596 108.800 -0.199 0.000 2.410 110 G HA2 -0.285 3.675 3.960 0.000 0.000 0.286 110 G HA3 -0.285 3.675 3.960 0.000 0.000 0.286 110 G C -0.534 174.328 174.900 -0.064 0.000 0.884 110 G CA 0.450 45.501 45.100 -0.081 0.000 1.130 110 G HN 0.397 nan 8.290 nan 0.000 0.492 111 D N -0.832 119.515 120.400 -0.088 0.000 2.502 111 D HA 0.515 5.155 4.640 0.000 0.000 0.249 111 D C -0.112 176.171 176.300 -0.029 0.000 1.092 111 D CA -0.531 53.434 54.000 -0.057 0.000 0.839 111 D CB 1.912 42.665 40.800 -0.078 0.000 1.264 111 D HN 0.023 nan 8.370 nan 0.000 0.511 112 V N 4.238 124.151 119.914 -0.002 0.000 2.271 112 V HA 0.198 4.318 4.120 0.000 0.000 0.259 112 V C 0.262 176.364 176.094 0.013 0.000 1.030 112 V CA -0.752 61.558 62.300 0.017 0.000 0.957 112 V CB 0.878 32.725 31.823 0.041 0.000 1.186 112 V HN 0.382 nan 8.190 nan 0.000 0.471 113 V N 2.556 122.471 119.914 0.003 0.000 2.843 113 V HA 0.154 4.274 4.120 0.000 0.000 0.305 113 V C 0.416 176.516 176.094 0.010 0.000 1.065 113 V CA 0.148 62.450 62.300 0.002 0.000 1.116 113 V CB 1.240 33.060 31.823 -0.005 0.000 0.968 113 V HN 0.898 nan 8.190 nan 0.000 0.487 114 Q N 5.071 124.877 119.800 0.009 0.000 2.932 114 Q HA 0.324 4.664 4.340 0.000 0.000 0.248 114 Q C -2.353 173.652 176.000 0.010 0.000 0.982 114 Q CA -1.584 54.227 55.803 0.012 0.000 0.730 114 Q CB 1.324 30.071 28.738 0.015 0.000 1.249 114 Q HN 0.693 nan 8.270 nan 0.000 0.476 115 P HA -0.163 nan 4.420 nan 0.000 0.271 115 P C 0.367 177.672 177.300 0.009 0.000 1.197 115 P CA 0.284 63.388 63.100 0.006 0.000 0.777 115 P CB 1.020 32.724 31.700 0.007 0.000 0.827 116 E N 1.326 121.530 120.200 0.007 0.000 2.054 116 E HA -0.229 4.121 4.350 0.000 0.000 0.225 116 E C 1.149 177.756 176.600 0.012 0.000 1.048 116 E CA 1.935 58.340 56.400 0.008 0.000 0.899 116 E CB -0.438 29.266 29.700 0.007 0.000 0.801 116 E HN 0.523 nan 8.360 nan 0.000 0.495 117 N N 1.069 119.777 118.700 0.014 0.000 2.378 117 N HA 0.025 4.765 4.740 0.000 0.000 0.243 117 N C -0.797 174.727 175.510 0.023 0.000 1.137 117 N CA 0.399 53.460 53.050 0.019 0.000 0.862 117 N CB 0.810 39.308 38.487 0.019 0.000 1.116 117 N HN 0.142 nan 8.380 nan 0.000 0.499 118 D N 0.069 120.482 120.400 0.021 0.000 3.090 118 D HA -0.164 4.476 4.640 0.000 0.000 0.215 118 D C -0.581 175.734 176.300 0.026 0.000 1.140 118 D CA 0.414 54.428 54.000 0.025 0.000 0.937 118 D CB -1.101 39.719 40.800 0.033 0.000 1.108 118 D HN 0.249 nan 8.370 nan 0.000 0.420 119 L N 1.182 122.417 121.223 0.020 0.000 2.295 119 L HA 0.434 4.774 4.340 0.000 0.000 0.288 119 L C -0.303 176.575 176.870 0.013 0.000 1.079 119 L CA -0.071 54.779 54.840 0.017 0.000 0.830 119 L CB 0.278 42.346 42.059 0.014 0.000 1.200 119 L HN 0.071 nan 8.230 nan 0.000 0.438 120 I N 5.333 125.912 120.570 0.016 0.000 2.336 120 I HA 0.567 4.737 4.170 0.000 0.000 0.292 120 I C 0.127 176.250 176.117 0.010 0.000 0.991 120 I CA -0.439 60.870 61.300 0.014 0.000 1.227 120 I CB 1.562 39.576 38.000 0.023 0.000 1.366 120 I HN 0.764 nan 8.210 nan 0.000 0.466 121 A N 8.424 131.245 122.820 0.002 0.000 2.984 121 A HA 0.551 4.871 4.320 0.000 0.000 0.320 121 A C -0.362 177.214 177.584 -0.015 0.000 1.142 121 A CA -0.477 51.557 52.037 -0.005 0.000 0.772 121 A CB 0.156 19.147 19.000 -0.015 0.000 1.195 121 A HN 0.727 nan 8.150 nan 0.000 0.459 122 I N -0.805 119.766 120.570 0.001 0.000 3.062 122 I HA 0.951 5.121 4.170 0.000 0.000 0.318 122 I C 0.551 176.668 176.117 0.000 0.000 1.026 122 I CA -0.125 61.176 61.300 0.001 0.000 1.096 122 I CB 1.625 39.640 38.000 0.025 0.000 1.348 122 I HN 1.248 nan 8.210 nan 0.000 0.543 123 G N 1.949 110.750 108.800 0.001 0.000 2.699 123 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 123 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 123 G C 0.322 175.226 174.900 0.006 0.000 1.301 123 G CA -0.033 45.072 45.100 0.008 0.000 0.816 123 G HN 1.431 nan 8.290 nan 0.000 0.595 124 S N -0.722 115.002 115.700 0.039 0.000 2.402 124 S HA 0.028 4.498 4.470 0.000 0.000 0.233 124 S C 2.280 176.936 174.600 0.093 0.000 1.030 124 S CA 2.121 60.371 58.200 0.083 0.000 1.003 124 S CB -0.217 63.092 63.200 0.182 0.000 0.813 124 S HN 2.232 nan 8.310 nan 0.000 0.477 125 G N 0.097 108.966 108.800 0.116 0.000 3.088 125 G HA2 0.443 4.403 3.960 0.000 0.000 0.217 125 G HA3 0.443 4.403 3.960 0.000 0.000 0.217 125 G C 1.144 176.030 174.900 -0.023 0.000 1.159 125 G CA 0.203 45.416 45.100 0.188 0.000 0.760 125 G HN 0.602 nan 8.290 nan 0.000 0.550 126 G N 2.146 110.900 108.800 -0.076 0.000 2.599 126 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 0.041 174.846 174.900 -0.157 0.000 1.193 126 G CA 1.348 46.395 45.100 -0.087 0.000 0.778 126 G HN 0.383 nan 8.290 nan 0.000 0.589 127 P HA -0.161 nan 4.420 nan 0.000 0.214 127 P C 1.362 178.522 177.300 -0.234 0.000 1.163 127 P CA 1.498 64.403 63.100 -0.325 0.000 0.889 127 P CB -0.207 31.200 31.700 -0.489 0.000 0.790 128 Y N 0.061 120.371 120.300 0.018 0.000 2.081 128 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 128 Y C 2.638 178.547 175.900 0.015 0.000 1.163 128 Y CA 0.900 59.010 58.100 0.016 0.000 1.135 128 Y CB -2.080 36.391 38.460 0.018 0.000 0.970 128 Y HN -0.092 nan 8.280 nan 0.000 0.498 129 A N -0.086 122.814 122.820 0.134 0.000 1.917 129 A HA -0.321 3.999 4.320 0.000 0.000 0.219 129 A C 2.310 179.919 177.584 0.042 0.000 1.182 129 A CA 2.070 54.154 52.037 0.077 0.000 0.633 129 A CB -0.956 18.074 19.000 0.050 0.000 0.819 129 A HN 0.606 nan 8.150 nan 0.000 0.448 130 Q N -0.726 119.082 119.800 0.013 0.000 2.084 130 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 130 Q C 2.269 178.281 176.000 0.020 0.000 0.978 130 Q CA 1.520 57.326 55.803 0.004 0.000 0.844 130 Q CB -0.347 28.379 28.738 -0.020 0.000 0.898 130 Q HN 0.625 nan 8.270 nan 0.000 0.426 131 A N 0.772 123.613 122.820 0.035 0.000 1.883 131 A HA -0.188 4.132 4.320 0.000 0.000 0.217 131 A C 2.242 179.854 177.584 0.047 0.000 1.186 131 A CA 1.974 54.040 52.037 0.049 0.000 0.624 131 A CB -0.995 18.056 19.000 0.084 0.000 0.822 131 A HN 0.558 nan 8.150 nan 0.000 0.444 132 A N -0.411 122.444 122.820 0.057 0.000 1.872 132 A HA 0.257 4.577 4.320 0.000 0.000 0.214 132 A C 2.526 180.128 177.584 0.029 0.000 1.187 132 A CA 1.901 53.965 52.037 0.044 0.000 0.614 132 A CB -1.107 17.924 19.000 0.052 0.000 0.826 132 A HN 1.128 nan 8.150 nan 0.000 0.442 133 A N -0.190 122.646 122.820 0.026 0.000 1.948 133 A HA -0.204 4.116 4.320 0.000 0.000 0.220 133 A C 2.169 179.762 177.584 0.016 0.000 1.177 133 A CA 2.275 54.322 52.037 0.016 0.000 0.636 133 A CB -0.448 18.560 19.000 0.013 0.000 0.815 133 A HN 0.483 nan 8.150 nan 0.000 0.449 134 R N -0.019 120.492 120.500 0.018 0.000 2.061 134 R HA -0.004 4.336 4.340 0.000 0.000 0.230 134 R C 2.313 178.622 176.300 0.015 0.000 1.140 134 R CA 2.030 58.139 56.100 0.015 0.000 0.940 134 R CB -1.050 29.259 30.300 0.016 0.000 0.839 134 R HN 0.370 nan 8.270 nan 0.000 0.429 135 A N 0.385 123.216 122.820 0.018 0.000 1.903 135 A HA -0.193 4.127 4.320 0.000 0.000 0.219 135 A C 2.064 179.655 177.584 0.013 0.000 1.191 135 A CA 1.843 53.889 52.037 0.016 0.000 0.638 135 A CB -0.771 18.240 19.000 0.019 0.000 0.823 135 A HN 0.318 nan 8.150 nan 0.000 0.451 136 L N -1.534 119.696 121.223 0.013 0.000 2.072 136 L HA -0.016 4.324 4.340 0.000 0.000 0.205 136 L C 2.230 179.105 176.870 0.009 0.000 1.079 136 L CA 1.374 56.220 54.840 0.010 0.000 0.752 136 L CB -0.864 41.199 42.059 0.008 0.000 0.906 136 L HN 0.424 nan 8.230 nan 0.000 0.436 137 L N -0.823 120.406 121.223 0.010 0.000 2.549 137 L HA -0.116 4.224 4.340 0.000 0.000 0.229 137 L C 1.651 178.528 176.870 0.011 0.000 1.158 137 L CA 1.497 56.344 54.840 0.011 0.000 0.842 137 L CB -0.388 41.678 42.059 0.013 0.000 0.952 137 L HN 0.352 nan 8.230 nan 0.000 0.452 138 E N -1.872 118.334 120.200 0.010 0.000 2.601 138 E HA 0.195 4.545 4.350 0.000 0.000 0.219 138 E C 0.153 176.758 176.600 0.008 0.000 0.964 138 E CA -0.010 56.395 56.400 0.009 0.000 1.050 138 E CB 0.416 30.122 29.700 0.010 0.000 1.068 138 E HN 0.368 nan 8.360 nan 0.000 0.496 139 N N 0.719 119.424 118.700 0.008 0.000 2.217 139 N HA 0.036 4.776 4.740 0.000 0.000 0.239 139 N C -0.658 174.855 175.510 0.006 0.000 1.330 139 N CA 0.329 53.383 53.050 0.007 0.000 0.838 139 N CB 1.709 40.200 38.487 0.007 0.000 1.287 139 N HN 0.084 nan 8.380 nan 0.000 0.498 140 T N -2.551 112.007 114.554 0.006 0.000 2.932 140 T HA 0.316 4.666 4.350 0.000 0.000 0.318 140 T C -0.239 174.463 174.700 0.004 0.000 1.265 140 T CA -0.539 61.563 62.100 0.004 0.000 1.036 140 T CB 2.295 71.165 68.868 0.003 0.000 1.209 140 T HN -0.260 nan 8.240 nan 0.000 0.484 141 E N 1.655 121.857 120.200 0.003 0.000 2.403 141 E HA 0.247 4.597 4.350 0.000 0.000 0.188 141 E C 0.582 177.184 176.600 0.004 0.000 1.056 141 E CA -0.173 56.229 56.400 0.004 0.000 0.892 141 E CB -0.086 29.616 29.700 0.003 0.000 1.049 141 E HN 0.602 nan 8.360 nan 0.000 0.465 142 L N 1.576 122.800 121.223 0.002 0.000 2.499 142 L HA -0.027 4.313 4.340 0.000 0.000 0.281 142 L C 1.245 178.116 176.870 0.002 0.000 1.234 142 L CA 0.063 54.902 54.840 -0.002 0.000 0.839 142 L CB 0.219 42.275 42.059 -0.005 0.000 1.104 142 L HN 0.058 nan 8.230 nan 0.000 0.500 143 S N 1.178 116.876 115.700 -0.003 0.000 2.686 143 S HA 0.402 4.872 4.470 0.000 0.000 0.270 143 S C 1.015 175.614 174.600 -0.002 0.000 1.194 143 S CA -0.244 57.958 58.200 0.004 0.000 0.990 143 S CB 1.427 64.620 63.200 -0.011 0.000 1.029 143 S HN 0.677 nan 8.310 nan 0.000 0.560 144 A N 0.925 123.753 122.820 0.013 0.000 1.883 144 A HA -0.142 4.178 4.320 0.000 0.000 0.217 144 A C 2.294 179.866 177.584 -0.021 0.000 1.186 144 A CA 1.841 53.884 52.037 0.011 0.000 0.624 144 A CB -1.009 18.017 19.000 0.044 0.000 0.822 144 A HN 0.923 nan 8.150 nan 0.000 0.444 145 R N -0.072 120.397 120.500 -0.051 0.000 2.092 145 R HA -0.144 4.196 4.340 0.000 0.000 0.231 145 R C 1.946 178.205 176.300 -0.069 0.000 1.119 145 R CA 1.676 57.733 56.100 -0.072 0.000 0.970 145 R CB -0.269 29.969 30.300 -0.104 0.000 0.864 145 R HN 0.711 nan 8.270 nan 0.000 0.440 146 E N 0.254 120.421 120.200 -0.055 0.000 2.106 146 E HA -0.168 4.182 4.350 0.000 0.000 0.192 146 E C 2.086 178.662 176.600 -0.040 0.000 0.984 146 E CA 1.296 57.668 56.400 -0.046 0.000 0.806 146 E CB -0.072 29.608 29.700 -0.033 0.000 0.750 146 E HN 0.429 nan 8.360 nan 0.000 0.458 147 I N 1.381 121.933 120.570 -0.030 0.000 2.233 147 I HA -0.223 3.947 4.170 0.000 0.000 0.243 147 I C 2.651 178.748 176.117 -0.033 0.000 1.093 147 I CA 0.785 62.073 61.300 -0.021 0.000 1.380 147 I CB -0.376 37.620 38.000 -0.007 0.000 1.067 147 I HN 0.057 nan 8.210 nan 0.000 0.413 148 A N 0.608 123.402 122.820 -0.044 0.000 1.873 148 A HA -0.250 4.070 4.320 0.000 0.000 0.218 148 A C 2.287 179.802 177.584 -0.116 0.000 1.193 148 A CA 1.786 53.785 52.037 -0.063 0.000 0.629 148 A CB -0.622 18.340 19.000 -0.063 0.000 0.826 148 A HN 0.359 nan 8.150 nan 0.000 0.447 149 E N -0.102 120.007 120.200 -0.151 0.000 2.038 149 E HA -0.199 4.151 4.350 0.000 0.000 0.195 149 E C 2.101 178.614 176.600 -0.146 0.000 1.000 149 E CA 1.595 57.850 56.400 -0.242 0.000 0.803 149 E CB -0.293 29.295 29.700 -0.187 0.000 0.750 149 E HN 0.666 nan 8.360 nan 0.000 0.448 150 K N 0.341 120.702 120.400 -0.064 0.000 2.097 150 K HA -0.071 4.249 4.320 0.000 0.000 0.205 150 K C 2.163 178.767 176.600 0.007 0.000 1.050 150 K CA 1.071 57.351 56.287 -0.012 0.000 0.938 150 K CB -0.116 32.381 32.500 -0.006 0.000 0.718 150 K HN 0.036 nan 8.250 nan 0.000 0.442 151 A N 1.623 124.440 122.820 -0.006 0.000 1.877 151 A HA -0.145 4.175 4.320 0.000 0.000 0.216 151 A C 2.108 179.710 177.584 0.030 0.000 1.186 151 A CA 1.113 53.160 52.037 0.016 0.000 0.620 151 A CB -0.683 18.322 19.000 0.008 0.000 0.822 151 A HN 0.269 nan 8.150 nan 0.000 0.443 152 L N -0.698 120.521 121.223 -0.007 0.000 2.083 152 L HA -0.199 4.141 4.340 0.000 0.000 0.209 152 L C 1.854 178.788 176.870 0.106 0.000 1.083 152 L CA 1.901 56.755 54.840 0.023 0.000 0.752 152 L CB -0.423 41.590 42.059 -0.076 0.000 0.899 152 L HN 0.342 nan 8.230 nan 0.000 0.433 153 D N 0.025 120.501 120.400 0.126 0.000 2.144 153 D HA -0.164 4.476 4.640 0.000 0.000 0.200 153 D C 2.218 178.637 176.300 0.197 0.000 0.978 153 D CA 1.260 55.416 54.000 0.259 0.000 0.833 153 D CB -0.003 40.958 40.800 0.268 0.000 0.961 153 D HN 0.383 nan 8.370 nan 0.000 0.470 154 I N 0.778 121.422 120.570 0.123 0.000 2.315 154 I HA -0.213 3.957 4.170 0.000 0.000 0.248 154 I C 2.360 178.525 176.117 0.081 0.000 1.117 154 I CA 0.750 62.109 61.300 0.097 0.000 1.404 154 I CB -0.077 37.966 38.000 0.072 0.000 1.071 154 I HN -0.079 nan 8.210 nan 0.000 0.419 155 A N 0.692 123.569 122.820 0.095 0.000 1.930 155 A HA -0.103 4.217 4.320 0.000 0.000 0.217 155 A C 2.376 179.984 177.584 0.040 0.000 1.175 155 A CA 1.761 53.873 52.037 0.125 0.000 0.627 155 A CB -1.223 17.863 19.000 0.143 0.000 0.815 155 A HN 0.455 nan 8.150 nan 0.000 0.443 156 G N -0.920 107.848 108.800 -0.054 0.000 2.534 156 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 156 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 156 G C 0.947 175.780 174.900 -0.111 0.000 1.128 156 G CA 0.980 45.921 45.100 -0.266 0.000 0.784 156 G HN 0.456 nan 8.290 nan 0.000 0.542 157 D N 0.010 120.456 120.400 0.078 0.000 2.305 157 D HA 0.112 4.752 4.640 0.000 0.000 0.206 157 D C 2.296 178.586 176.300 -0.015 0.000 0.974 157 D CA 0.148 54.225 54.000 0.128 0.000 0.871 157 D CB 0.504 41.387 40.800 0.138 0.000 0.947 157 D HN 0.367 nan 8.370 nan 0.000 0.516 158 I N -0.061 120.451 120.570 -0.097 0.000 2.729 158 I HA -0.005 4.165 4.170 0.000 0.000 0.256 158 I C 1.119 177.067 176.117 -0.283 0.000 1.115 158 I CA 0.054 61.198 61.300 -0.259 0.000 1.446 158 I CB 0.532 38.244 38.000 -0.480 0.000 1.176 158 I HN -0.054 nan 8.210 nan 0.000 0.446 159 C N 2.901 122.094 119.300 -0.178 0.000 2.576 159 C HA 0.160 4.620 4.460 0.000 0.000 0.401 159 C C 1.956 176.891 174.990 -0.090 0.000 1.314 159 C CA -0.611 58.378 59.018 -0.049 0.000 1.855 159 C CB -0.124 27.717 27.740 0.169 0.000 2.537 159 C HN 0.327 nan 8.230 nan 0.000 0.578 160 I N 4.905 125.355 120.570 -0.199 0.000 2.830 160 I HA -0.030 4.140 4.170 0.000 0.000 0.263 160 I C 0.952 176.847 176.117 -0.370 0.000 1.230 160 I CA 1.498 62.599 61.300 -0.333 0.000 1.480 160 I CB -0.766 36.932 38.000 -0.504 0.000 1.095 160 I HN 0.762 nan 8.210 nan 0.000 0.455 161 Y N -0.058 120.257 120.300 0.024 0.000 2.507 161 Y HA 0.213 4.763 4.550 0.000 0.000 0.254 161 Y C 0.793 176.697 175.900 0.006 0.000 1.171 161 Y CA -0.332 57.779 58.100 0.018 0.000 1.238 161 Y CB 0.038 38.515 38.460 0.028 0.000 1.148 161 Y HN -0.133 nan 8.280 nan 0.000 0.525 162 T N 1.623 116.230 114.554 0.089 0.000 2.841 162 T HA 0.355 4.705 4.350 0.000 0.000 0.283 162 T C -0.249 174.408 174.700 -0.072 0.000 1.000 162 T CA -0.871 61.244 62.100 0.025 0.000 0.977 162 T CB 1.312 70.199 68.868 0.031 0.000 0.979 162 T HN 0.254 nan 8.240 nan 0.000 0.446 163 N N 0.668 119.314 118.700 -0.091 0.000 2.725 163 N HA 0.329 5.069 4.740 0.000 0.000 0.312 163 N C -0.232 175.062 175.510 -0.361 0.000 1.295 163 N CA -0.711 52.253 53.050 -0.143 0.000 0.914 163 N CB 0.181 38.670 38.487 0.003 0.000 1.177 163 N HN 0.520 nan 8.380 nan 0.000 0.601 164 H N -2.233 116.790 119.070 -0.079 0.000 2.507 164 H HA 0.310 4.866 4.556 0.000 0.000 0.294 164 H C -1.095 173.947 175.328 -0.476 0.000 1.064 164 H CA -0.603 55.284 56.048 -0.269 0.000 1.138 164 H CB -0.469 29.215 29.762 -0.130 0.000 1.515 164 H HN 0.395 nan 8.280 nan 0.000 0.547 165 F N 2.622 122.368 119.950 -0.341 0.000 2.420 165 F HA 0.264 4.791 4.527 0.000 0.000 0.352 165 F C -0.198 175.413 175.800 -0.315 0.000 1.108 165 F CA -0.519 57.333 58.000 -0.247 0.000 1.162 165 F CB 0.322 39.261 39.000 -0.102 0.000 1.118 165 F HN 0.177 nan 8.300 nan 0.000 0.510 166 H N 3.106 121.850 119.070 -0.542 0.000 2.710 166 H HA 0.534 5.090 4.556 0.000 0.000 0.361 166 H C -0.791 174.314 175.328 -0.371 0.000 1.175 166 H CA -1.125 54.745 56.048 -0.296 0.000 1.206 166 H CB 2.074 31.730 29.762 -0.177 0.000 1.750 166 H HN 0.487 nan 8.280 nan 0.000 0.553 167 T N 2.543 117.115 114.554 0.030 0.000 3.355 167 T HA 0.376 4.726 4.350 0.000 0.000 0.324 167 T C 0.006 174.719 174.700 0.022 0.000 0.932 167 T CA -0.483 61.631 62.100 0.023 0.000 1.032 167 T CB 0.417 69.359 68.868 0.124 0.000 1.027 167 T HN 0.309 nan 8.240 nan 0.000 0.456 168 I N 2.129 122.694 120.570 -0.008 0.000 2.648 168 I HA 0.621 4.791 4.170 0.000 0.000 0.304 168 I C -0.243 175.870 176.117 -0.007 0.000 1.009 168 I CA -1.016 60.273 61.300 -0.018 0.000 1.114 168 I CB 1.774 39.745 38.000 -0.049 0.000 1.293 168 I HN 0.327 nan 8.210 nan 0.000 0.449 169 E N 4.045 124.243 120.200 -0.003 0.000 2.283 169 E HA 0.332 4.682 4.350 0.000 0.000 0.258 169 E C -1.232 175.372 176.600 0.008 0.000 0.893 169 E CA -0.417 55.985 56.400 0.003 0.000 0.798 169 E CB 2.473 32.178 29.700 0.009 0.000 1.242 169 E HN 0.549 nan 8.360 nan 0.000 0.414 170 E N 2.229 122.431 120.200 0.004 0.000 2.232 170 E HA 0.617 4.967 4.350 0.000 0.000 0.265 170 E C -1.170 175.461 176.600 0.052 0.000 1.001 170 E CA -0.880 55.529 56.400 0.014 0.000 0.870 170 E CB 1.232 30.911 29.700 -0.035 0.000 1.175 170 E HN 0.154 nan 8.360 nan 0.000 0.407 171 L N 1.113 122.398 121.223 0.104 0.000 2.455 171 L HA 0.432 4.772 4.340 0.000 0.000 0.264 171 L C -1.546 175.452 176.870 0.212 0.000 0.968 171 L CA -0.178 54.755 54.840 0.155 0.000 0.827 171 L CB 2.342 44.512 42.059 0.185 0.000 1.317 171 L HN 0.417 nan 8.230 nan 0.000 0.407 172 S N 3.305 119.114 115.700 0.182 0.000 2.502 172 S HA 0.843 5.313 4.470 0.000 0.000 0.304 172 S C -1.360 173.276 174.600 0.059 0.000 1.097 172 S CA -0.416 57.834 58.200 0.084 0.000 1.045 172 S CB 1.344 64.636 63.200 0.153 0.000 1.019 172 S HN 0.562 nan 8.310 nan 0.000 0.481 173 Y N 0.189 120.466 120.300 -0.038 0.000 2.974 173 Y HA 0.643 5.193 4.550 0.000 0.000 0.310 173 Y C -0.341 175.519 175.900 -0.066 0.000 1.551 173 Y CA -1.534 56.543 58.100 -0.037 0.000 1.084 173 Y CB 0.066 38.513 38.460 -0.021 0.000 1.446 173 Y HN 0.183 nan 8.280 nan 0.000 0.472 174 K N 0.000 120.549 120.400 0.249 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.362 56.287 0.125 0.000 0.838 174 K CB 0.000 32.571 32.500 0.119 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543