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 1g4b_1_N 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 LSY 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 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.137 62.100 0.061 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 T N 1.302 115.879 114.554 0.039 0.000 3.293 2 T HA 0.558 4.908 4.350 0.000 0.000 0.320 2 T C -0.831 173.874 174.700 0.008 0.000 0.995 2 T CA -0.530 61.593 62.100 0.038 0.000 1.041 2 T CB 0.480 69.386 68.868 0.063 0.000 1.058 2 T HN 0.723 nan 8.240 nan 0.000 0.453 3 I N 2.960 123.527 120.570 -0.005 0.000 2.441 3 I HA 0.634 4.804 4.170 0.000 0.000 0.295 3 I C -0.512 175.599 176.117 -0.010 0.000 0.994 3 I CA -1.247 60.043 61.300 -0.017 0.000 1.144 3 I CB 1.964 39.952 38.000 -0.020 0.000 1.314 3 I HN 0.315 nan 8.210 nan 0.000 0.445 4 V N 3.651 123.553 119.914 -0.020 0.000 2.419 4 V HA 0.325 4.445 4.120 0.000 0.000 0.287 4 V C -0.163 175.922 176.094 -0.015 0.000 1.017 4 V CA -0.539 61.750 62.300 -0.019 0.000 0.844 4 V CB 1.214 33.017 31.823 -0.033 0.000 1.011 4 V HN 0.761 nan 8.190 nan 0.000 0.429 5 S N 3.887 119.586 115.700 -0.001 0.000 2.462 5 S HA 0.861 5.331 4.470 0.000 0.000 0.294 5 S C -0.635 173.973 174.600 0.014 0.000 1.144 5 S CA -0.325 57.881 58.200 0.010 0.000 1.088 5 S CB 1.394 64.606 63.200 0.021 0.000 1.009 5 S HN 0.576 nan 8.310 nan 0.000 0.484 6 V N 4.974 124.901 119.914 0.021 0.000 2.925 6 V HA 0.641 4.761 4.120 0.000 0.000 0.311 6 V C -0.367 175.756 176.094 0.049 0.000 1.104 6 V CA -0.974 61.342 62.300 0.027 0.000 0.954 6 V CB 2.186 34.019 31.823 0.015 0.000 1.022 6 V HN 0.868 nan 8.190 nan 0.000 0.427 7 R N 2.995 123.527 120.500 0.055 0.000 2.468 7 R HA 0.554 4.894 4.340 0.000 0.000 0.302 7 R C -1.212 175.127 176.300 0.064 0.000 1.041 7 R CA -0.689 55.461 56.100 0.082 0.000 0.899 7 R CB 1.053 31.413 30.300 0.099 0.000 1.167 7 R HN 0.614 nan 8.270 nan 0.000 0.483 8 R N 3.752 124.285 120.500 0.055 0.000 2.476 8 R HA 0.323 4.663 4.340 0.000 0.000 0.305 8 R C -0.008 176.277 176.300 -0.025 0.000 0.965 8 R CA -0.427 55.689 56.100 0.026 0.000 0.867 8 R CB 1.116 31.434 30.300 0.030 0.000 1.176 8 R HN 0.910 nan 8.270 nan 0.000 0.447 9 N N 1.456 120.138 118.700 -0.030 0.000 1.424 9 N HA -0.261 4.479 4.740 0.000 0.000 0.147 9 N C 0.811 176.211 175.510 -0.183 0.000 0.709 9 N CA 1.997 54.990 53.050 -0.095 0.000 1.052 9 N CB -1.185 37.217 38.487 -0.141 0.000 1.281 9 N HN 0.720 nan 8.380 nan 0.000 0.478 10 G N 1.033 109.509 108.800 -0.541 0.000 3.371 10 G HA2 0.191 4.151 3.960 0.000 0.000 0.248 10 G HA3 0.191 4.151 3.960 0.000 0.000 0.248 10 G C -0.160 173.849 174.900 -1.485 0.000 1.161 10 G CA 0.228 44.786 45.100 -0.903 0.000 0.796 10 G HN 0.545 nan 8.290 nan 0.000 0.539 11 H N -1.466 117.298 119.070 -0.511 0.000 2.928 11 H HA 0.658 5.214 4.556 0.000 0.000 0.371 11 H C -1.352 173.925 175.328 -0.085 0.000 1.186 11 H CA -0.932 54.893 56.048 -0.372 0.000 1.134 11 H CB 2.082 31.725 29.762 -0.199 0.000 1.824 11 H HN -0.040 nan 8.280 nan 0.000 0.554 12 V N 1.849 121.850 119.914 0.145 0.000 2.752 12 V HA 0.493 4.613 4.120 0.000 0.000 0.302 12 V C -0.996 175.159 176.094 0.102 0.000 1.133 12 V CA -0.605 61.787 62.300 0.153 0.000 0.919 12 V CB 1.468 33.426 31.823 0.227 0.000 1.026 12 V HN 0.702 nan 8.190 nan 0.000 0.429 13 V N 5.008 124.960 119.914 0.063 0.000 3.046 13 V HA 0.768 4.888 4.120 0.000 0.000 0.316 13 V C -0.766 175.342 176.094 0.023 0.000 1.104 13 V CA -0.796 61.523 62.300 0.032 0.000 1.006 13 V CB 2.285 34.108 31.823 0.001 0.000 1.058 13 V HN 0.772 nan 8.190 nan 0.000 0.440 14 I N 2.369 122.945 120.570 0.011 0.000 2.497 14 I HA 0.752 4.922 4.170 0.000 0.000 0.284 14 I C -0.028 176.080 176.117 -0.015 0.000 1.060 14 I CA -0.552 60.753 61.300 0.007 0.000 1.071 14 I CB 1.560 39.575 38.000 0.026 0.000 1.216 14 I HN 1.011 nan 8.210 nan 0.000 0.442 15 A N 4.456 127.254 122.820 -0.038 0.000 2.355 15 A HA 1.006 5.326 4.320 0.000 0.000 0.324 15 A C -0.251 177.299 177.584 -0.055 0.000 1.117 15 A CA -0.549 51.447 52.037 -0.069 0.000 0.785 15 A CB 1.828 20.743 19.000 -0.143 0.000 1.254 15 A HN 0.787 nan 8.150 nan 0.000 0.453 16 G N 0.360 109.143 108.800 -0.029 0.000 2.684 16 G HA2 0.586 4.546 3.960 0.000 0.000 0.290 16 G HA3 0.586 4.546 3.960 0.000 0.000 0.290 16 G C -1.364 173.602 174.900 0.110 0.000 1.425 16 G CA -0.244 44.860 45.100 0.006 0.000 0.822 16 G HN 0.866 nan 8.290 nan 0.000 0.482 17 D N -1.347 119.131 120.400 0.129 0.000 2.529 17 D HA 0.537 5.177 4.640 0.000 0.000 0.273 17 D C 0.784 177.222 176.300 0.229 0.000 1.197 17 D CA -0.114 54.013 54.000 0.213 0.000 1.070 17 D CB 1.662 42.547 40.800 0.142 0.000 1.134 17 D HN 0.716 nan 8.370 nan 0.000 0.590 18 G N -1.187 107.797 108.800 0.306 0.000 3.596 18 G HA2 0.023 3.983 3.960 0.000 0.000 0.274 18 G HA3 0.023 3.983 3.960 0.000 0.000 0.274 18 G C 0.292 175.216 174.900 0.040 0.000 1.007 18 G CA -0.307 44.919 45.100 0.210 0.000 0.825 18 G HN 0.490 nan 8.290 nan 0.000 0.508 19 Q N 0.998 120.836 119.800 0.063 0.000 2.314 19 Q HA 0.581 4.921 4.340 0.000 0.000 0.258 19 Q C -0.541 175.487 176.000 0.047 0.000 0.954 19 Q CA -0.273 55.555 55.803 0.041 0.000 0.890 19 Q CB 1.043 29.817 28.738 0.060 0.000 1.210 19 Q HN 0.166 nan 8.270 nan 0.000 0.410 20 A N 3.682 126.525 122.820 0.038 0.000 2.319 20 A HA 0.631 4.951 4.320 0.000 0.000 0.310 20 A C -0.831 176.786 177.584 0.055 0.000 1.152 20 A CA -0.540 51.525 52.037 0.046 0.000 0.783 20 A CB 1.737 20.758 19.000 0.035 0.000 1.184 20 A HN 0.735 nan 8.150 nan 0.000 0.474 21 T N 1.600 116.196 114.554 0.070 0.000 2.942 21 T HA 0.763 5.113 4.350 0.000 0.000 0.289 21 T C -0.830 173.902 174.700 0.053 0.000 1.044 21 T CA -0.493 61.660 62.100 0.089 0.000 1.023 21 T CB 1.499 70.480 68.868 0.188 0.000 1.123 21 T HN 0.806 nan 8.240 nan 0.000 0.512 22 L N 0.692 121.950 121.223 0.058 0.000 2.588 22 L HA 0.552 4.892 4.340 0.000 0.000 0.263 22 L C 0.624 177.524 176.870 0.051 0.000 0.935 22 L CA 0.172 55.034 54.840 0.036 0.000 0.891 22 L CB 0.794 42.868 42.059 0.026 0.000 1.318 22 L HN 0.905 nan 8.230 nan 0.000 0.409 23 G N 4.210 113.036 108.800 0.043 0.000 2.646 23 G HA2 -0.409 3.551 3.960 0.000 0.000 0.324 23 G HA3 -0.409 3.551 3.960 0.000 0.000 0.324 23 G C 0.361 175.323 174.900 0.104 0.000 1.195 23 G CA 0.947 46.080 45.100 0.056 0.000 0.976 23 G HN 0.737 nan 8.290 nan 0.000 0.546 24 N N 1.280 120.033 118.700 0.087 0.000 2.241 24 N HA 0.386 5.126 4.740 0.000 0.000 0.238 24 N C 0.082 175.631 175.510 0.064 0.000 1.244 24 N CA 0.962 54.068 53.050 0.094 0.000 0.880 24 N CB 1.068 39.591 38.487 0.060 0.000 1.179 24 N HN 0.980 nan 8.380 nan 0.000 0.513 25 T N -2.902 111.690 114.554 0.062 0.000 2.907 25 T HA 0.549 4.899 4.350 0.000 0.000 0.292 25 T C -0.232 174.497 174.700 0.047 0.000 1.043 25 T CA -0.747 61.378 62.100 0.041 0.000 1.003 25 T CB 1.748 70.632 68.868 0.027 0.000 1.084 25 T HN -0.247 nan 8.240 nan 0.000 0.483 26 V N 4.341 124.274 119.914 0.032 0.000 2.405 26 V HA 0.157 4.277 4.120 0.000 0.000 0.264 26 V C 1.635 177.739 176.094 0.017 0.000 1.048 26 V CA -0.357 61.961 62.300 0.030 0.000 0.966 26 V CB 0.271 32.104 31.823 0.016 0.000 1.015 26 V HN 0.997 nan 8.190 nan 0.000 0.477 27 M N 3.607 123.219 119.600 0.021 0.000 2.062 27 M HA 0.017 4.497 4.480 0.000 0.000 0.259 27 M C 1.154 177.450 176.300 -0.006 0.000 1.076 27 M CA 1.831 57.137 55.300 0.010 0.000 1.122 27 M CB 0.218 32.828 32.600 0.016 0.000 1.312 27 M HN 0.586 nan 8.290 nan 0.000 0.412 28 K N -1.646 118.748 120.400 -0.011 0.000 2.400 28 K HA 0.417 4.737 4.320 0.000 0.000 0.246 28 K C -0.016 176.548 176.600 -0.061 0.000 0.995 28 K CA -0.141 56.121 56.287 -0.041 0.000 0.840 28 K CB 1.907 34.382 32.500 -0.042 0.000 1.293 28 K HN 0.187 nan 8.250 nan 0.000 0.445 29 G N 0.679 109.406 108.800 -0.122 0.000 3.104 29 G HA2 0.005 3.965 3.960 0.000 0.000 0.237 29 G HA3 0.005 3.965 3.960 0.000 0.000 0.237 29 G C -0.121 174.553 174.900 -0.376 0.000 1.035 29 G CA -0.179 44.828 45.100 -0.155 0.000 0.844 29 G HN 0.706 nan 8.290 nan 0.000 0.531 30 N N -0.040 118.350 118.700 -0.516 0.000 2.497 30 N HA 0.259 4.999 4.740 0.000 0.000 0.284 30 N C -0.442 174.736 175.510 -0.552 0.000 1.459 30 N CA -0.371 51.994 53.050 -1.141 0.000 0.899 30 N CB 0.896 38.682 38.487 -1.167 0.000 1.316 30 N HN -0.096 nan 8.380 nan 0.000 0.500 31 V N 0.843 120.632 119.914 -0.208 0.000 2.585 31 V HA 0.017 4.137 4.120 0.000 0.000 0.296 31 V C 0.733 176.917 176.094 0.149 0.000 1.035 31 V CA -0.152 62.156 62.300 0.014 0.000 1.084 31 V CB 0.751 32.615 31.823 0.068 0.000 0.953 31 V HN 0.389 nan 8.190 nan 0.000 0.483 32 K N 5.189 125.721 120.400 0.220 0.000 2.263 32 K HA 0.267 4.587 4.320 0.000 0.000 0.282 32 K C 0.468 177.241 176.600 0.289 0.000 1.089 32 K CA -0.189 56.264 56.287 0.277 0.000 0.907 32 K CB 0.574 33.229 32.500 0.258 0.000 1.148 32 K HN 0.639 nan 8.250 nan 0.000 0.470 33 K N 1.573 122.007 120.400 0.058 0.000 2.367 33 K HA 0.130 4.450 4.320 0.000 0.000 0.194 33 K C 0.014 176.543 176.600 -0.119 0.000 1.027 33 K CA 0.009 56.040 56.287 -0.427 0.000 1.075 33 K CB 0.838 32.988 32.500 -0.583 0.000 0.845 33 K HN 0.221 nan 8.250 nan 0.000 0.529 34 V N 2.049 122.014 119.914 0.083 0.000 2.735 34 V HA 0.443 4.563 4.120 0.000 0.000 0.310 34 V C -0.412 175.729 176.094 0.078 0.000 1.061 34 V CA -1.004 61.344 62.300 0.080 0.000 0.913 34 V CB 1.818 33.659 31.823 0.030 0.000 1.005 34 V HN 0.286 nan 8.190 nan 0.000 0.428 35 R N 3.063 123.554 120.500 -0.015 0.000 2.870 35 R HA 0.798 5.138 4.340 0.000 0.000 0.262 35 R C -1.192 175.060 176.300 -0.080 0.000 1.112 35 R CA -1.258 54.812 56.100 -0.051 0.000 0.976 35 R CB 1.762 32.000 30.300 -0.103 0.000 1.261 35 R HN 0.501 nan 8.270 nan 0.000 0.453 36 R N 0.130 120.598 120.500 -0.053 0.000 2.711 36 R HA 0.612 4.952 4.340 0.000 0.000 0.284 36 R C -1.088 175.202 176.300 -0.018 0.000 0.968 36 R CA -0.929 55.160 56.100 -0.018 0.000 0.924 36 R CB 1.429 31.736 30.300 0.011 0.000 1.162 36 R HN 0.244 nan 8.270 nan 0.000 0.465 37 L N 1.162 122.404 121.223 0.032 0.000 2.359 37 L HA 0.343 4.683 4.340 0.000 0.000 0.256 37 L C -0.614 176.350 176.870 0.157 0.000 1.026 37 L CA -0.814 54.070 54.840 0.072 0.000 0.828 37 L CB 0.502 42.621 42.059 0.101 0.000 1.406 37 L HN 0.606 nan 8.230 nan 0.000 0.413 38 Y N 2.865 123.145 120.300 -0.034 0.000 3.001 38 Y HA -0.335 4.215 4.550 0.000 0.000 0.187 38 Y C 0.498 176.385 175.900 -0.022 0.000 1.462 38 Y CA 0.926 58.998 58.100 -0.048 0.000 0.936 38 Y CB -1.364 37.047 38.460 -0.081 0.000 1.337 38 Y HN 0.843 nan 8.280 nan 0.000 0.428 39 N N 1.158 119.776 118.700 -0.136 0.000 2.758 39 N HA -0.238 4.502 4.740 0.000 0.000 0.248 39 N C -0.327 175.168 175.510 -0.025 0.000 1.076 39 N CA 0.494 53.466 53.050 -0.131 0.000 0.696 39 N CB -0.799 37.534 38.487 -0.257 0.000 0.979 39 N HN 0.693 nan 8.380 nan 0.000 0.550 40 D N -1.605 118.808 120.400 0.022 0.000 2.955 40 D HA -0.213 4.427 4.640 0.000 0.000 0.226 40 D C 0.716 177.066 176.300 0.083 0.000 1.178 40 D CA 1.593 55.622 54.000 0.047 0.000 0.808 40 D CB -0.576 40.240 40.800 0.027 0.000 1.099 40 D HN 0.664 nan 8.370 nan 0.000 0.421 41 K N -0.728 119.752 120.400 0.134 0.000 2.361 41 K HA 0.191 4.511 4.320 0.000 0.000 0.196 41 K C 0.432 177.133 176.600 0.168 0.000 1.039 41 K CA 0.408 56.800 56.287 0.176 0.000 1.001 41 K CB 1.123 33.794 32.500 0.285 0.000 0.795 41 K HN 0.041 nan 8.250 nan 0.000 0.495 42 V N 2.752 122.766 119.914 0.166 0.000 2.656 42 V HA 0.380 4.500 4.120 0.000 0.000 0.307 42 V C -0.553 175.612 176.094 0.118 0.000 1.051 42 V CA -1.069 61.318 62.300 0.146 0.000 0.893 42 V CB 1.808 33.727 31.823 0.160 0.000 0.999 42 V HN 0.131 nan 8.190 nan 0.000 0.426 43 I N 2.166 122.799 120.570 0.105 0.000 2.530 43 I HA 1.035 5.205 4.170 0.000 0.000 0.297 43 I C -0.249 175.905 176.117 0.061 0.000 1.011 43 I CA -0.515 60.822 61.300 0.061 0.000 1.107 43 I CB 1.990 40.026 38.000 0.059 0.000 1.285 43 I HN 0.646 nan 8.210 nan 0.000 0.436 44 A N 3.536 126.355 122.820 -0.003 0.000 2.587 44 A HA 0.964 5.284 4.320 0.000 0.000 0.293 44 A C -0.591 177.029 177.584 0.060 0.000 1.087 44 A CA -0.416 51.637 52.037 0.028 0.000 0.692 44 A CB 1.617 20.622 19.000 0.008 0.000 1.291 44 A HN 1.138 nan 8.150 nan 0.000 0.407 45 G N -0.592 108.345 108.800 0.228 0.000 2.612 45 G HA2 0.808 4.768 3.960 0.000 0.000 0.298 45 G HA3 0.808 4.768 3.960 0.000 0.000 0.298 45 G C -1.098 174.081 174.900 0.466 0.000 1.336 45 G CA -0.479 44.776 45.100 0.259 0.000 0.953 45 G HN 1.607 nan 8.290 nan 0.000 0.482 46 F N -0.489 119.656 119.950 0.325 0.000 2.588 46 F HA 0.855 5.382 4.527 0.000 0.000 0.310 46 F C -0.302 175.571 175.800 0.123 0.000 1.082 46 F CA -1.924 56.195 58.000 0.198 0.000 0.929 46 F CB 2.135 41.215 39.000 0.133 0.000 1.254 46 F HN 0.704 nan 8.300 nan 0.000 0.455 47 A N 2.618 125.522 122.820 0.139 0.000 2.328 47 A HA 0.905 5.225 4.320 0.000 0.000 0.318 47 A C 0.149 177.850 177.584 0.195 0.000 1.347 47 A CA 0.085 52.158 52.037 0.060 0.000 0.842 47 A CB 0.018 19.041 19.000 0.039 0.000 1.148 47 A HN 2.225 nan 8.150 nan 0.000 0.499 48 G N 0.874 109.835 108.800 0.268 0.000 2.288 48 G HA2 0.467 4.427 3.960 0.000 0.000 0.227 48 G HA3 0.467 4.427 3.960 0.000 0.000 0.227 48 G C 0.293 175.357 174.900 0.273 0.000 1.339 48 G CA 0.062 45.302 45.100 0.234 0.000 1.057 48 G HN 1.612 nan 8.290 nan 0.000 0.470 49 G N 0.348 109.227 108.800 0.132 0.000 2.195 49 G HA2 0.432 4.392 3.960 0.000 0.000 0.264 49 G HA3 0.432 4.392 3.960 0.000 0.000 0.264 49 G C 1.192 176.081 174.900 -0.018 0.000 1.148 49 G CA 1.110 46.242 45.100 0.053 0.000 1.023 49 G HN 1.333 nan 8.290 nan 0.000 0.429 50 T N 1.680 116.261 114.554 0.046 0.000 3.052 50 T HA -0.025 4.325 4.350 0.000 0.000 0.270 50 T C 2.117 176.719 174.700 -0.163 0.000 1.147 50 T CA 1.474 63.558 62.100 -0.026 0.000 1.089 50 T CB 0.085 68.998 68.868 0.075 0.000 0.875 50 T HN 0.701 nan 8.240 nan 0.000 0.541 51 A N 0.748 123.493 122.820 -0.125 0.000 2.066 51 A HA 0.224 4.544 4.320 0.000 0.000 0.198 51 A C 1.791 179.338 177.584 -0.063 0.000 1.405 51 A CA 0.051 52.043 52.037 -0.075 0.000 0.973 51 A CB 0.133 19.098 19.000 -0.057 0.000 1.026 51 A HN 0.227 nan 8.150 nan 0.000 0.474 52 D N 1.247 121.569 120.400 -0.130 0.000 2.123 52 D HA -0.104 4.536 4.640 0.000 0.000 0.196 52 D C 2.153 178.255 176.300 -0.330 0.000 0.992 52 D CA 1.643 55.532 54.000 -0.185 0.000 0.833 52 D CB -0.342 40.367 40.800 -0.153 0.000 0.954 52 D HN 0.416 nan 8.370 nan 0.000 0.455 53 A N 0.499 123.044 122.820 -0.458 0.000 1.892 53 A HA -0.223 4.097 4.320 0.000 0.000 0.218 53 A C 2.136 179.427 177.584 -0.488 0.000 1.188 53 A CA 1.362 52.917 52.037 -0.804 0.000 0.631 53 A CB -1.158 17.065 19.000 -1.294 0.000 0.822 53 A HN 0.247 nan 8.150 nan 0.000 0.447 54 F N 1.503 121.265 119.950 -0.314 0.000 2.063 54 F HA -0.241 4.286 4.527 0.000 0.000 0.298 54 F C 2.556 178.298 175.800 -0.097 0.000 1.109 54 F CA 2.492 60.436 58.000 -0.093 0.000 1.212 54 F CB -0.941 38.001 39.000 -0.096 0.000 0.973 54 F HN 0.242 nan 8.300 nan 0.000 0.480 55 T N 1.503 115.960 114.554 -0.161 0.000 2.708 55 T HA -0.180 4.170 4.350 0.000 0.000 0.266 55 T C 2.214 176.732 174.700 -0.304 0.000 1.037 55 T CA 1.753 63.699 62.100 -0.256 0.000 1.146 55 T CB -0.571 68.191 68.868 -0.178 0.000 0.865 55 T HN 0.234 nan 8.240 nan 0.000 0.435 56 L N -0.342 120.637 121.223 -0.406 0.000 2.005 56 L HA -0.033 4.307 4.340 0.000 0.000 0.207 56 L C 2.419 179.152 176.870 -0.229 0.000 1.072 56 L CA 1.344 55.899 54.840 -0.475 0.000 0.744 56 L CB -0.654 40.929 42.059 -0.793 0.000 0.895 56 L HN 0.171 nan 8.230 nan 0.000 0.433 57 F N 0.656 120.526 119.950 -0.132 0.000 2.120 57 F HA -0.281 4.246 4.527 0.000 0.000 0.300 57 F C 2.606 178.418 175.800 0.020 0.000 1.095 57 F CA 1.702 59.708 58.000 0.010 0.000 1.249 57 F CB -0.753 38.249 39.000 0.003 0.000 0.995 57 F HN 0.140 nan 8.300 nan 0.000 0.480 58 E N 0.662 120.887 120.200 0.041 0.000 2.007 58 E HA -0.207 4.143 4.350 0.000 0.000 0.194 58 E C 2.159 178.748 176.600 -0.019 0.000 0.999 58 E CA 1.132 57.494 56.400 -0.064 0.000 0.811 58 E CB -0.871 28.676 29.700 -0.255 0.000 0.762 58 E HN 0.216 nan 8.360 nan 0.000 0.450 59 L N 0.237 121.432 121.223 -0.047 0.000 2.081 59 L HA -0.141 4.199 4.340 0.000 0.000 0.212 59 L C 2.232 179.129 176.870 0.046 0.000 1.080 59 L CA 1.950 56.776 54.840 -0.024 0.000 0.754 59 L CB -0.934 41.090 42.059 -0.058 0.000 0.893 59 L HN 0.308 nan 8.230 nan 0.000 0.433 60 F N 0.885 120.802 119.950 -0.055 0.000 2.075 60 F HA -0.222 4.305 4.527 0.000 0.000 0.297 60 F C 2.500 178.289 175.800 -0.018 0.000 1.113 60 F CA 2.154 60.139 58.000 -0.025 0.000 1.218 60 F CB -0.685 38.342 39.000 0.045 0.000 0.984 60 F HN 0.303 nan 8.300 nan 0.000 0.472 61 E N -0.241 119.901 120.200 -0.096 0.000 2.401 61 E HA -0.188 4.162 4.350 0.000 0.000 0.199 61 E C 2.088 178.634 176.600 -0.090 0.000 1.023 61 E CA 0.562 56.869 56.400 -0.154 0.000 0.859 61 E CB -0.013 29.700 29.700 0.021 0.000 0.780 61 E HN 0.470 nan 8.360 nan 0.000 0.523 62 R N -0.392 120.061 120.500 -0.078 0.000 2.210 62 R HA 0.039 4.379 4.340 0.000 0.000 0.203 62 R C 1.953 178.217 176.300 -0.061 0.000 1.010 62 R CA 0.290 56.369 56.100 -0.035 0.000 1.008 62 R CB 0.212 30.500 30.300 -0.020 0.000 0.923 62 R HN -0.062 nan 8.270 nan 0.000 0.469 63 K N 0.988 121.274 120.400 -0.191 0.000 2.067 63 K HA 0.037 4.357 4.320 0.000 0.000 0.203 63 K C 2.028 178.416 176.600 -0.353 0.000 1.048 63 K CA 0.827 56.884 56.287 -0.384 0.000 0.954 63 K CB -0.176 32.088 32.500 -0.394 0.000 0.737 63 K HN 0.169 nan 8.250 nan 0.000 0.444 64 L N 1.567 122.538 121.223 -0.420 0.000 2.353 64 L HA -0.151 4.189 4.340 0.000 0.000 0.220 64 L C 2.245 179.044 176.870 -0.118 0.000 1.133 64 L CA 0.804 55.367 54.840 -0.463 0.000 0.798 64 L CB -0.355 41.136 42.059 -0.947 0.000 0.922 64 L HN 0.183 nan 8.230 nan 0.000 0.445 65 E N 0.184 120.421 120.200 0.062 0.000 1.997 65 E HA -0.216 4.134 4.350 0.000 0.000 0.201 65 E C 1.121 177.828 176.600 0.178 0.000 1.011 65 E CA 1.332 57.844 56.400 0.188 0.000 0.847 65 E CB -0.150 29.621 29.700 0.119 0.000 0.787 65 E HN 0.178 nan 8.360 nan 0.000 0.472 66 M N 1.069 120.794 119.600 0.209 0.000 3.494 66 M HA 0.092 4.572 4.480 0.000 0.000 0.213 66 M C -1.256 175.038 176.300 -0.010 0.000 1.255 66 M CA 0.204 55.564 55.300 0.100 0.000 1.360 66 M CB -0.531 32.079 32.600 0.017 0.000 1.138 66 M HN 0.110 nan 8.290 nan 0.000 0.615 67 H N -1.131 117.938 119.070 -0.001 0.000 3.411 67 H HA 0.237 4.793 4.556 0.000 0.000 0.232 67 H C 0.624 175.950 175.328 -0.003 0.000 1.322 67 H CA 0.432 56.478 56.048 -0.002 0.000 1.077 67 H CB 0.070 29.825 29.762 -0.012 0.000 2.741 67 H HN 0.465 nan 8.280 nan 0.000 0.596 68 Q N 0.782 120.634 119.800 0.086 0.000 1.920 68 Q HA -0.293 4.047 4.340 0.000 0.000 0.239 68 Q C 1.170 177.206 176.000 0.060 0.000 2.739 68 Q CA 3.444 59.289 55.803 0.070 0.000 0.504 68 Q CB -1.572 27.195 28.738 0.049 0.000 0.891 68 Q HN 0.778 nan 8.270 nan 0.000 0.524 69 G N -1.618 107.185 108.800 0.005 0.000 4.719 69 G HA2 0.043 4.003 3.960 0.000 0.000 0.220 69 G HA3 0.043 4.003 3.960 0.000 0.000 0.220 69 G C -1.059 173.784 174.900 -0.094 0.000 0.663 69 G CA 0.073 45.065 45.100 -0.179 0.000 0.969 69 G HN 0.708 nan 8.290 nan 0.000 0.716 70 H N 2.761 121.782 119.070 -0.083 0.000 3.342 70 H HA 0.188 4.744 4.556 0.000 0.000 0.237 70 H C 1.791 177.082 175.328 -0.061 0.000 1.044 70 H CA -0.204 55.815 56.048 -0.048 0.000 1.436 70 H CB 0.305 30.065 29.762 -0.004 0.000 1.569 70 H HN 0.107 nan 8.280 nan 0.000 0.507 71 L N 5.124 126.218 121.223 -0.216 0.000 1.976 71 L HA -0.268 4.072 4.340 0.000 0.000 0.223 71 L C 1.787 178.537 176.870 -0.201 0.000 1.081 71 L CA 2.151 56.895 54.840 -0.161 0.000 0.784 71 L CB -0.961 41.048 42.059 -0.084 0.000 0.896 71 L HN 0.570 nan 8.230 nan 0.000 0.438 72 V N 0.586 120.230 119.914 -0.449 0.000 2.231 72 V HA -0.382 3.738 4.120 0.000 0.000 0.250 72 V C 2.730 178.705 176.094 -0.199 0.000 1.058 72 V CA 2.554 64.645 62.300 -0.347 0.000 1.022 72 V CB -0.969 30.601 31.823 -0.421 0.000 0.640 72 V HN 0.543 nan 8.190 nan 0.000 0.445 73 K N 0.556 120.827 120.400 -0.215 0.000 2.009 73 K HA -0.214 4.106 4.320 0.000 0.000 0.210 73 K C 2.250 178.860 176.600 0.017 0.000 1.049 73 K CA 1.766 58.102 56.287 0.081 0.000 0.929 73 K CB -0.489 32.209 32.500 0.329 0.000 0.714 73 K HN 0.400 nan 8.250 nan 0.000 0.440 74 A N 1.070 123.861 122.820 -0.048 0.000 1.917 74 A HA -0.202 4.118 4.320 0.000 0.000 0.219 74 A C 2.351 179.987 177.584 0.088 0.000 1.182 74 A CA 2.260 54.224 52.037 -0.121 0.000 0.633 74 A CB -0.938 17.922 19.000 -0.233 0.000 0.819 74 A HN 0.568 nan 8.150 nan 0.000 0.448 75 A N -0.730 122.197 122.820 0.178 0.000 1.930 75 A HA 0.063 4.383 4.320 0.000 0.000 0.217 75 A C 2.203 179.841 177.584 0.090 0.000 1.175 75 A CA 1.654 53.801 52.037 0.183 0.000 0.627 75 A CB -0.851 18.203 19.000 0.090 0.000 0.815 75 A HN 0.456 nan 8.150 nan 0.000 0.443 76 V N 0.435 120.380 119.914 0.052 0.000 2.343 76 V HA -0.219 3.901 4.120 0.000 0.000 0.247 76 V C 2.417 178.542 176.094 0.053 0.000 1.051 76 V CA 2.058 64.383 62.300 0.042 0.000 1.036 76 V CB -0.777 31.072 31.823 0.042 0.000 0.654 76 V HN 0.538 nan 8.190 nan 0.000 0.451 77 E N -0.052 120.176 120.200 0.046 0.000 2.107 77 E HA -0.148 4.202 4.350 0.000 0.000 0.191 77 E C 2.127 178.764 176.600 0.062 0.000 0.982 77 E CA 0.987 57.410 56.400 0.039 0.000 0.809 77 E CB -0.253 29.431 29.700 -0.027 0.000 0.756 77 E HN 0.489 nan 8.360 nan 0.000 0.459 78 L N 1.501 122.780 121.223 0.094 0.000 1.961 78 L HA -0.089 4.251 4.340 0.000 0.000 0.210 78 L C 2.317 179.308 176.870 0.202 0.000 1.072 78 L CA 2.435 57.366 54.840 0.151 0.000 0.749 78 L CB -1.046 41.157 42.059 0.241 0.000 0.889 78 L HN 0.021 nan 8.230 nan 0.000 0.432 79 A N -0.708 122.232 122.820 0.199 0.000 2.032 79 A HA -0.299 4.021 4.320 0.000 0.000 0.221 79 A C 2.451 180.115 177.584 0.133 0.000 1.165 79 A CA 2.132 54.284 52.037 0.192 0.000 0.645 79 A CB -0.751 18.275 19.000 0.042 0.000 0.807 79 A HN 0.600 nan 8.150 nan 0.000 0.453 80 K N -0.635 119.825 120.400 0.100 0.000 2.057 80 K HA -0.162 4.158 4.320 0.000 0.000 0.206 80 K C 1.088 177.745 176.600 0.095 0.000 1.050 80 K CA 1.609 57.940 56.287 0.073 0.000 0.935 80 K CB -0.113 32.422 32.500 0.059 0.000 0.715 80 K HN 0.390 nan 8.250 nan 0.000 0.439 81 D N -0.648 119.823 120.400 0.118 0.000 2.289 81 D HA -0.130 4.510 4.640 0.000 0.000 0.207 81 D C 1.451 177.856 176.300 0.176 0.000 0.966 81 D CA 0.382 54.448 54.000 0.110 0.000 0.868 81 D CB -0.013 40.832 40.800 0.076 0.000 0.943 81 D HN 0.370 nan 8.370 nan 0.000 0.514 82 W N 2.430 123.721 121.300 -0.015 0.000 2.409 82 W HA -0.014 4.646 4.660 0.000 0.000 0.299 82 W C 2.061 178.566 176.519 -0.022 0.000 1.203 82 W CA 0.689 58.019 57.345 -0.025 0.000 1.298 82 W CB -0.448 28.990 29.460 -0.037 0.000 1.127 82 W HN -0.123 nan 8.180 nan 0.000 0.528 83 R N -0.103 120.498 120.500 0.167 0.000 2.280 83 R HA -0.062 4.278 4.340 0.000 0.000 0.207 83 R C 1.543 177.875 176.300 0.055 0.000 1.043 83 R CA 1.725 57.835 56.100 0.017 0.000 1.006 83 R CB 0.032 30.301 30.300 -0.052 0.000 0.885 83 R HN 0.055 nan 8.270 nan 0.000 0.467 84 T N -0.090 114.516 114.554 0.088 0.000 3.523 84 T HA 0.029 4.379 4.350 0.000 0.000 0.216 84 T C -0.108 174.632 174.700 0.066 0.000 0.922 84 T CA -0.144 61.994 62.100 0.063 0.000 1.558 84 T CB -0.327 68.573 68.868 0.054 0.000 1.424 84 T HN 0.095 nan 8.240 nan 0.000 0.452 85 D N 1.963 122.402 120.400 0.065 0.000 2.730 85 D HA -0.047 4.593 4.640 0.000 0.000 0.225 85 D C 1.437 177.770 176.300 0.055 0.000 1.107 85 D CA 0.168 54.198 54.000 0.050 0.000 0.837 85 D CB 0.417 41.239 40.800 0.037 0.000 1.171 85 D HN 0.391 nan 8.370 nan 0.000 0.498 86 R N 3.691 124.214 120.500 0.038 0.000 2.094 86 R HA -0.299 4.041 4.340 0.000 0.000 0.239 86 R C 1.882 178.203 176.300 0.034 0.000 1.137 86 R CA 1.745 57.866 56.100 0.036 0.000 0.943 86 R CB -0.487 29.827 30.300 0.023 0.000 0.850 86 R HN 0.494 nan 8.270 nan 0.000 0.433 87 M N 1.444 121.056 119.600 0.020 0.000 2.539 87 M HA -0.218 4.262 4.480 0.000 0.000 0.265 87 M C 1.975 178.275 176.300 -0.000 0.000 1.064 87 M CA 1.947 57.249 55.300 0.003 0.000 1.077 87 M CB -0.585 32.009 32.600 -0.010 0.000 1.246 87 M HN 0.257 nan 8.290 nan 0.000 0.470 88 L N -0.061 121.160 121.223 -0.003 0.000 2.012 88 L HA -0.208 4.132 4.340 0.000 0.000 0.210 88 L C 2.674 179.627 176.870 0.138 0.000 1.073 88 L CA 2.368 57.193 54.840 -0.024 0.000 0.748 88 L CB -1.909 40.143 42.059 -0.012 0.000 0.891 88 L HN 0.596 nan 8.230 nan 0.000 0.431 89 R N 0.353 120.965 120.500 0.186 0.000 2.185 89 R HA -0.219 4.121 4.340 0.000 0.000 0.247 89 R C 2.378 178.773 176.300 0.159 0.000 1.159 89 R CA 1.374 57.596 56.100 0.202 0.000 0.988 89 R CB -0.056 30.310 30.300 0.108 0.000 0.871 89 R HN 0.231 nan 8.270 nan 0.000 0.458 90 K N 1.500 121.961 120.400 0.102 0.000 2.001 90 K HA -0.124 4.196 4.320 0.000 0.000 0.208 90 K C 0.524 177.176 176.600 0.087 0.000 1.048 90 K CA 0.988 57.316 56.287 0.070 0.000 0.932 90 K CB -0.566 31.954 32.500 0.033 0.000 0.715 90 K HN 0.220 nan 8.250 nan 0.000 0.437 91 L N 2.135 123.405 121.223 0.077 0.000 2.453 91 L HA 0.237 4.577 4.340 0.000 0.000 0.272 91 L C -0.449 176.551 176.870 0.216 0.000 1.182 91 L CA -0.107 54.773 54.840 0.066 0.000 0.858 91 L CB 0.100 42.116 42.059 -0.072 0.000 1.120 91 L HN 0.107 nan 8.230 nan 0.000 0.474 92 E N 2.183 122.483 120.200 0.167 0.000 2.199 92 E HA 0.916 5.266 4.350 0.000 0.000 0.269 92 E C -0.753 175.971 176.600 0.207 0.000 0.899 92 E CA -1.094 55.438 56.400 0.219 0.000 0.772 92 E CB 1.951 31.719 29.700 0.113 0.000 1.155 92 E HN 0.982 nan 8.360 nan 0.000 0.408 93 A N 2.622 125.626 122.820 0.307 0.000 2.571 93 A HA 0.355 4.675 4.320 0.000 0.000 0.296 93 A C -1.760 176.000 177.584 0.294 0.000 1.005 93 A CA -0.846 51.338 52.037 0.246 0.000 0.682 93 A CB 0.857 19.949 19.000 0.152 0.000 1.292 93 A HN 0.559 nan 8.150 nan 0.000 0.420 94 L N 1.697 123.031 121.223 0.186 0.000 2.264 94 L HA 0.516 4.856 4.340 0.000 0.000 0.289 94 L C -0.694 176.273 176.870 0.161 0.000 1.044 94 L CA -0.479 54.442 54.840 0.135 0.000 0.807 94 L CB 1.191 43.290 42.059 0.067 0.000 1.192 94 L HN 0.686 nan 8.230 nan 0.000 0.425 95 L N 4.002 125.323 121.223 0.163 0.000 2.287 95 L HA 0.623 4.963 4.340 0.000 0.000 0.287 95 L C -0.164 176.750 176.870 0.073 0.000 1.022 95 L CA -0.225 54.691 54.840 0.126 0.000 0.814 95 L CB 1.526 43.655 42.059 0.116 0.000 1.217 95 L HN 0.680 nan 8.230 nan 0.000 0.420 96 A N 4.973 127.855 122.820 0.103 0.000 2.363 96 A HA 0.625 4.945 4.320 0.000 0.000 0.296 96 A C -1.323 176.301 177.584 0.066 0.000 1.237 96 A CA -0.432 51.641 52.037 0.059 0.000 0.773 96 A CB 1.495 20.529 19.000 0.056 0.000 1.153 96 A HN 0.435 nan 8.150 nan 0.000 0.473 97 V N 2.615 122.534 119.914 0.008 0.000 2.540 97 V HA 0.871 4.991 4.120 0.000 0.000 0.302 97 V C 0.102 176.229 176.094 0.056 0.000 1.035 97 V CA 0.212 62.529 62.300 0.029 0.000 0.873 97 V CB 1.528 33.305 31.823 -0.078 0.000 0.992 97 V HN 1.460 nan 8.190 nan 0.000 0.428 98 A N 4.945 127.815 122.820 0.084 0.000 2.389 98 A HA 1.013 5.333 4.320 0.000 0.000 0.293 98 A C -0.826 176.816 177.584 0.097 0.000 1.186 98 A CA -0.111 51.974 52.037 0.080 0.000 0.828 98 A CB 1.745 20.793 19.000 0.080 0.000 1.369 98 A HN 1.145 nan 8.150 nan 0.000 0.446 99 D N -1.656 118.793 120.400 0.080 0.000 2.912 99 D HA 0.003 4.643 4.640 0.000 0.000 0.263 99 D C 0.119 176.421 176.300 0.003 0.000 1.152 99 D CA -0.204 53.838 54.000 0.070 0.000 0.728 99 D CB -0.184 40.644 40.800 0.045 0.000 1.337 99 D HN 0.494 nan 8.370 nan 0.000 0.435 100 E N 0.107 120.286 120.200 -0.035 0.000 2.217 100 E HA -0.287 4.063 4.350 0.000 0.000 0.219 100 E C 1.310 177.605 176.600 -0.507 0.000 1.070 100 E CA 2.978 59.125 56.400 -0.422 0.000 0.889 100 E CB -0.114 29.415 29.700 -0.286 0.000 0.768 100 E HN 0.609 nan 8.360 nan 0.000 0.465 101 T N 0.117 114.534 114.554 -0.229 0.000 2.542 101 T HA 0.051 4.401 4.350 0.000 0.000 0.257 101 T C 0.533 175.163 174.700 -0.116 0.000 1.111 101 T CA 1.240 63.247 62.100 -0.155 0.000 1.203 101 T CB -0.040 68.789 68.868 -0.066 0.000 0.866 101 T HN 0.333 nan 8.240 nan 0.000 0.399 102 A N 0.506 123.289 122.820 -0.062 0.000 2.612 102 A HA 0.633 4.953 4.320 0.000 0.000 0.293 102 A C -0.540 177.042 177.584 -0.004 0.000 1.075 102 A CA -0.780 51.240 52.037 -0.028 0.000 0.680 102 A CB 1.261 20.247 19.000 -0.024 0.000 1.279 102 A HN 0.445 nan 8.150 nan 0.000 0.411 103 S N 0.070 115.778 115.700 0.013 0.000 2.617 103 S HA 0.862 5.332 4.470 0.000 0.000 0.283 103 S C -0.379 174.225 174.600 0.007 0.000 1.189 103 S CA -0.338 57.876 58.200 0.022 0.000 1.036 103 S CB 1.028 64.249 63.200 0.035 0.000 1.014 103 S HN 2.001 nan 8.310 nan 0.000 0.522 104 L N -1.453 119.771 121.223 0.002 0.000 2.765 104 L HA 0.730 5.070 4.340 0.000 0.000 0.263 104 L C -1.420 175.439 176.870 -0.019 0.000 1.068 104 L CA -1.078 53.755 54.840 -0.012 0.000 0.903 104 L CB 0.661 42.708 42.059 -0.020 0.000 1.512 104 L HN 0.716 nan 8.230 nan 0.000 0.404 105 I N 1.514 122.069 120.570 -0.025 0.000 2.433 105 I HA 0.589 4.759 4.170 0.000 0.000 0.292 105 I C -0.743 175.350 176.117 -0.040 0.000 1.001 105 I CA -0.441 60.843 61.300 -0.026 0.000 1.119 105 I CB 1.821 39.807 38.000 -0.024 0.000 1.289 105 I HN 0.465 nan 8.210 nan 0.000 0.438 106 I N 4.775 125.328 120.570 -0.029 0.000 2.530 106 I HA 0.516 4.686 4.170 0.000 0.000 0.297 106 I C 0.106 176.172 176.117 -0.085 0.000 1.011 106 I CA -0.395 60.885 61.300 -0.033 0.000 1.107 106 I CB 2.332 40.358 38.000 0.043 0.000 1.285 106 I HN 0.605 nan 8.210 nan 0.000 0.436 107 T N 0.203 114.571 114.554 -0.310 0.000 2.887 107 T HA 0.419 4.769 4.350 0.000 0.000 0.292 107 T C 0.899 174.839 174.700 -1.267 0.000 1.087 107 T CA -0.285 61.474 62.100 -0.568 0.000 1.009 107 T CB 1.587 70.255 68.868 -0.334 0.000 1.203 107 T HN 0.683 nan 8.240 nan 0.000 0.518 108 G N 0.604 108.577 108.800 -1.378 0.000 2.432 108 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 108 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 108 G C 1.029 175.411 174.900 -0.863 0.000 1.135 108 G CA 0.470 44.599 45.100 -1.617 0.000 0.767 108 G HN 0.776 nan 8.290 nan 0.000 0.550 109 N N 0.653 119.039 118.700 -0.523 0.000 2.635 109 N HA 0.196 4.936 4.740 0.000 0.000 0.191 109 N C 1.463 176.806 175.510 -0.277 0.000 1.155 109 N CA 0.921 53.785 53.050 -0.309 0.000 0.927 109 N CB -0.138 38.221 38.487 -0.213 0.000 0.976 109 N HN 0.399 nan 8.380 nan 0.000 0.448 110 G N 0.093 108.667 108.800 -0.377 0.000 2.272 110 G HA2 -0.247 3.714 3.960 0.000 0.000 0.280 110 G HA3 -0.247 3.714 3.960 0.000 0.000 0.280 110 G C -0.882 173.922 174.900 -0.160 0.000 1.067 110 G CA -0.203 44.763 45.100 -0.223 0.000 0.902 110 G HN 0.316 nan 8.290 nan 0.000 0.500 111 D N -0.234 120.048 120.400 -0.198 0.000 2.256 111 D HA 0.479 5.119 4.640 0.000 0.000 0.240 111 D C -0.099 176.138 176.300 -0.105 0.000 1.062 111 D CA -0.222 53.698 54.000 -0.133 0.000 0.832 111 D CB 1.982 42.698 40.800 -0.139 0.000 1.135 111 D HN 0.029 nan 8.370 nan 0.000 0.484 112 V N 4.015 123.890 119.914 -0.065 0.000 2.304 112 V HA 0.277 4.397 4.120 0.000 0.000 0.278 112 V C 0.182 176.252 176.094 -0.040 0.000 1.018 112 V CA -0.631 61.641 62.300 -0.046 0.000 0.814 112 V CB 1.500 33.307 31.823 -0.026 0.000 1.021 112 V HN 0.257 nan 8.190 nan 0.000 0.440 113 V N 5.392 125.280 119.914 -0.042 0.000 2.628 113 V HA 0.572 4.693 4.120 0.000 0.000 0.306 113 V C -0.283 175.795 176.094 -0.027 0.000 1.045 113 V CA -0.650 61.630 62.300 -0.034 0.000 0.905 113 V CB 2.115 33.914 31.823 -0.040 0.000 0.997 113 V HN 0.982 nan 8.190 nan 0.000 0.436 114 Q N 4.863 124.651 119.800 -0.020 0.000 2.320 114 Q HA 0.558 4.898 4.340 0.000 0.000 0.268 114 Q C -2.723 173.270 176.000 -0.012 0.000 1.023 114 Q CA -1.697 54.097 55.803 -0.015 0.000 0.744 114 Q CB 2.035 30.766 28.738 -0.012 0.000 1.246 114 Q HN 0.543 nan 8.270 nan 0.000 0.462 115 P HA -0.130 nan 4.420 nan 0.000 0.269 115 P C 0.246 177.543 177.300 -0.006 0.000 1.211 115 P CA 0.165 63.259 63.100 -0.010 0.000 0.781 115 P CB 0.987 32.681 31.700 -0.009 0.000 0.877 116 E N 2.070 122.267 120.200 -0.006 0.000 2.045 116 E HA -0.260 4.090 4.350 0.000 0.000 0.212 116 E C 0.242 176.843 176.600 0.002 0.000 1.039 116 E CA 1.606 58.004 56.400 -0.003 0.000 0.860 116 E CB -0.856 28.843 29.700 -0.003 0.000 0.776 116 E HN 0.484 nan 8.360 nan 0.000 0.467 117 N N 1.521 120.224 118.700 0.004 0.000 2.994 117 N HA 0.072 4.812 4.740 0.000 0.000 0.306 117 N C -1.166 174.352 175.510 0.014 0.000 1.348 117 N CA 0.057 53.113 53.050 0.009 0.000 1.109 117 N CB 0.459 38.952 38.487 0.010 0.000 1.415 117 N HN 0.069 nan 8.380 nan 0.000 0.529 118 D N -0.227 120.180 120.400 0.012 0.000 2.845 118 D HA -0.212 4.428 4.640 0.000 0.000 0.229 118 D C -0.626 175.685 176.300 0.018 0.000 1.170 118 D CA 0.704 54.714 54.000 0.016 0.000 0.717 118 D CB -0.692 40.124 40.800 0.027 0.000 1.073 118 D HN 0.308 nan 8.370 nan 0.000 0.424 119 L N 0.596 121.825 121.223 0.010 0.000 2.255 119 L HA 0.441 4.781 4.340 0.000 0.000 0.289 119 L C -0.307 176.564 176.870 0.002 0.000 1.046 119 L CA -0.383 54.461 54.840 0.008 0.000 0.816 119 L CB 0.648 42.710 42.059 0.004 0.000 1.197 119 L HN 0.030 nan 8.230 nan 0.000 0.427 120 I N 5.163 125.735 120.570 0.003 0.000 2.412 120 I HA 0.698 4.868 4.170 0.000 0.000 0.296 120 I C 0.031 176.145 176.117 -0.005 0.000 0.987 120 I CA -0.637 60.663 61.300 -0.001 0.000 1.180 120 I CB 1.846 39.849 38.000 0.006 0.000 1.340 120 I HN 0.765 nan 8.210 nan 0.000 0.455 121 A N 7.795 130.608 122.820 -0.011 0.000 3.007 121 A HA 0.557 4.877 4.320 0.000 0.000 0.314 121 A C -0.370 177.202 177.584 -0.019 0.000 1.153 121 A CA -0.473 51.556 52.037 -0.014 0.000 0.780 121 A CB 0.101 19.089 19.000 -0.020 0.000 1.258 121 A HN 0.717 nan 8.150 nan 0.000 0.460 122 I N -0.804 119.760 120.570 -0.010 0.000 3.223 122 I HA 0.923 5.093 4.170 0.000 0.000 0.317 122 I C 0.678 176.794 176.117 -0.003 0.000 1.050 122 I CA -0.155 61.139 61.300 -0.009 0.000 1.069 122 I CB 1.235 39.237 38.000 0.003 0.000 1.406 122 I HN 1.246 nan 8.210 nan 0.000 0.596 123 G N 1.792 110.592 108.800 0.000 0.000 2.758 123 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 123 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 123 G C 0.424 175.340 174.900 0.026 0.000 1.389 123 G CA 0.034 45.143 45.100 0.014 0.000 0.845 123 G HN 1.524 nan 8.290 nan 0.000 0.572 124 S N -0.644 115.088 115.700 0.053 0.000 2.444 124 S HA -0.030 4.440 4.470 0.000 0.000 0.244 124 S C 2.250 176.954 174.600 0.174 0.000 1.025 124 S CA 2.181 60.445 58.200 0.106 0.000 0.995 124 S CB -0.250 63.053 63.200 0.170 0.000 0.781 124 S HN 2.276 nan 8.310 nan 0.000 0.496 125 G N -0.120 108.783 108.800 0.172 0.000 3.126 125 G HA2 0.443 4.403 3.960 0.000 0.000 0.224 125 G HA3 0.443 4.403 3.960 0.000 0.000 0.224 125 G C 1.185 176.145 174.900 0.101 0.000 1.142 125 G CA 0.250 45.525 45.100 0.291 0.000 0.759 125 G HN 0.609 nan 8.290 nan 0.000 0.550 126 G N 2.237 111.035 108.800 -0.003 0.000 2.649 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 126 G C 0.046 174.878 174.900 -0.113 0.000 1.189 126 G CA 1.451 46.523 45.100 -0.047 0.000 0.777 126 G HN 0.382 nan 8.290 nan 0.000 0.602 127 P HA -0.145 nan 4.420 nan 0.000 0.215 127 P C 1.302 178.444 177.300 -0.264 0.000 1.157 127 P CA 1.406 64.311 63.100 -0.325 0.000 0.874 127 P CB -0.181 31.216 31.700 -0.505 0.000 0.790 128 Y N -0.293 120.012 120.300 0.008 0.000 2.181 128 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 128 Y C 2.599 178.500 175.900 0.003 0.000 1.146 128 Y CA 0.904 59.008 58.100 0.006 0.000 1.164 128 Y CB -1.873 36.592 38.460 0.008 0.000 0.982 128 Y HN -0.101 nan 8.280 nan 0.000 0.515 129 A N 0.181 123.080 122.820 0.133 0.000 1.865 129 A HA -0.326 3.994 4.320 0.000 0.000 0.217 129 A C 2.283 179.886 177.584 0.032 0.000 1.191 129 A CA 2.093 54.170 52.037 0.067 0.000 0.623 129 A CB -1.065 17.958 19.000 0.039 0.000 0.826 129 A HN 0.553 nan 8.150 nan 0.000 0.444 130 Q N -0.563 119.239 119.800 0.004 0.000 2.045 130 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 130 Q C 2.237 178.240 176.000 0.005 0.000 0.991 130 Q CA 2.118 57.916 55.803 -0.007 0.000 0.851 130 Q CB -0.425 28.295 28.738 -0.031 0.000 0.911 130 Q HN 0.596 nan 8.270 nan 0.000 0.418 131 A N 0.720 123.547 122.820 0.012 0.000 1.892 131 A HA -0.219 4.101 4.320 0.000 0.000 0.218 131 A C 2.277 179.881 177.584 0.033 0.000 1.188 131 A CA 2.192 54.244 52.037 0.025 0.000 0.631 131 A CB -1.135 17.892 19.000 0.045 0.000 0.822 131 A HN 0.615 nan 8.150 nan 0.000 0.447 132 A N -0.599 122.248 122.820 0.045 0.000 1.929 132 A HA 0.270 4.590 4.320 0.000 0.000 0.216 132 A C 2.495 180.093 177.584 0.024 0.000 1.176 132 A CA 1.832 53.892 52.037 0.039 0.000 0.628 132 A CB -0.943 18.086 19.000 0.049 0.000 0.816 132 A HN 1.057 nan 8.150 nan 0.000 0.444 133 A N -0.166 122.666 122.820 0.020 0.000 1.877 133 A HA -0.163 4.157 4.320 0.000 0.000 0.216 133 A C 2.256 179.846 177.584 0.010 0.000 1.186 133 A CA 1.726 53.770 52.037 0.011 0.000 0.620 133 A CB -0.440 18.564 19.000 0.006 0.000 0.822 133 A HN 0.502 nan 8.150 nan 0.000 0.443 134 R N -0.742 119.763 120.500 0.010 0.000 2.075 134 R HA -0.016 4.324 4.340 0.000 0.000 0.232 134 R C 2.499 178.805 176.300 0.010 0.000 1.126 134 R CA 1.169 57.274 56.100 0.008 0.000 0.963 134 R CB -0.449 29.855 30.300 0.006 0.000 0.858 134 R HN 0.510 nan 8.270 nan 0.000 0.435 135 A N 0.887 123.715 122.820 0.013 0.000 1.892 135 A HA -0.208 4.112 4.320 0.000 0.000 0.218 135 A C 1.869 179.460 177.584 0.012 0.000 1.188 135 A CA 1.401 53.446 52.037 0.014 0.000 0.631 135 A CB -0.522 18.489 19.000 0.018 0.000 0.822 135 A HN 0.120 nan 8.150 nan 0.000 0.447 136 L N -1.405 119.826 121.223 0.012 0.000 1.973 136 L HA -0.072 4.268 4.340 0.000 0.000 0.208 136 L C 2.379 179.254 176.870 0.010 0.000 1.073 136 L CA 1.572 56.419 54.840 0.011 0.000 0.746 136 L CB -1.407 40.658 42.059 0.010 0.000 0.891 136 L HN 0.354 nan 8.230 nan 0.000 0.433 137 L N -0.363 120.865 121.223 0.010 0.000 2.103 137 L HA -0.275 4.065 4.340 0.000 0.000 0.215 137 L C 2.527 179.402 176.870 0.009 0.000 1.080 137 L CA 1.671 56.517 54.840 0.010 0.000 0.764 137 L CB -0.556 41.509 42.059 0.010 0.000 0.890 137 L HN 0.310 nan 8.230 nan 0.000 0.435 138 E N -0.293 119.912 120.200 0.008 0.000 2.028 138 E HA -0.094 4.256 4.350 0.000 0.000 0.191 138 E C 1.058 177.663 176.600 0.007 0.000 0.988 138 E CA 1.593 57.998 56.400 0.008 0.000 0.799 138 E CB -0.041 29.664 29.700 0.008 0.000 0.755 138 E HN 0.629 nan 8.360 nan 0.000 0.447 139 N N -0.410 118.295 118.700 0.008 0.000 2.458 139 N HA 0.154 4.894 4.740 0.000 0.000 0.274 139 N C -1.147 174.367 175.510 0.007 0.000 1.242 139 N CA -0.016 53.039 53.050 0.007 0.000 0.904 139 N CB 1.181 39.672 38.487 0.008 0.000 1.206 139 N HN -0.076 nan 8.380 nan 0.000 0.510 140 T N -0.668 113.890 114.554 0.008 0.000 2.840 140 T HA 0.169 4.519 4.350 0.000 0.000 0.317 140 T C 0.038 174.742 174.700 0.008 0.000 1.401 140 T CA -0.576 61.528 62.100 0.008 0.000 1.028 140 T CB 2.417 71.290 68.868 0.008 0.000 1.317 140 T HN -0.081 nan 8.240 nan 0.000 0.495 141 E N 0.798 121.003 120.200 0.008 0.000 2.474 141 E HA 0.231 4.581 4.350 0.000 0.000 0.195 141 E C 0.586 177.193 176.600 0.010 0.000 1.039 141 E CA -0.121 56.284 56.400 0.008 0.000 0.881 141 E CB 0.076 29.781 29.700 0.007 0.000 0.970 141 E HN 0.509 nan 8.360 nan 0.000 0.486 142 L N 2.285 123.514 121.223 0.009 0.000 2.554 142 L HA -0.078 4.262 4.340 0.000 0.000 0.293 142 L C 1.136 178.015 176.870 0.014 0.000 1.252 142 L CA 0.141 54.986 54.840 0.009 0.000 0.862 142 L CB -0.014 42.049 42.059 0.007 0.000 1.113 142 L HN 0.053 nan 8.230 nan 0.000 0.510 143 S N 1.928 117.638 115.700 0.016 0.000 2.589 143 S HA 0.191 4.661 4.470 0.000 0.000 0.265 143 S C 1.169 175.785 174.600 0.026 0.000 1.342 143 S CA -0.251 57.967 58.200 0.031 0.000 1.005 143 S CB 1.287 64.503 63.200 0.027 0.000 0.909 143 S HN 0.702 nan 8.310 nan 0.000 0.555 144 A N 1.080 123.930 122.820 0.049 0.000 1.978 144 A HA -0.151 4.169 4.320 0.000 0.000 0.220 144 A C 2.295 179.885 177.584 0.010 0.000 1.170 144 A CA 1.750 53.810 52.037 0.039 0.000 0.636 144 A CB -0.784 18.261 19.000 0.073 0.000 0.810 144 A HN 0.933 nan 8.150 nan 0.000 0.448 145 R N -0.592 119.903 120.500 -0.008 0.000 2.080 145 R HA -0.037 4.303 4.340 0.000 0.000 0.222 145 R C 1.985 178.263 176.300 -0.037 0.000 1.107 145 R CA 1.335 57.414 56.100 -0.036 0.000 0.980 145 R CB -0.275 29.990 30.300 -0.059 0.000 0.879 145 R HN 0.591 nan 8.270 nan 0.000 0.439 146 E N 0.347 120.532 120.200 -0.024 0.000 2.153 146 E HA -0.162 4.188 4.350 0.000 0.000 0.194 146 E C 1.865 178.454 176.600 -0.019 0.000 0.988 146 E CA 1.365 57.754 56.400 -0.020 0.000 0.811 146 E CB 0.045 29.739 29.700 -0.009 0.000 0.746 146 E HN 0.401 nan 8.360 nan 0.000 0.466 147 I N 0.098 120.660 120.570 -0.014 0.000 2.235 147 I HA -0.187 3.983 4.170 0.000 0.000 0.241 147 I C 2.430 178.531 176.117 -0.027 0.000 1.085 147 I CA 0.787 62.081 61.300 -0.011 0.000 1.378 147 I CB -0.256 37.743 38.000 -0.001 0.000 1.076 147 I HN 0.108 nan 8.210 nan 0.000 0.415 148 A N 0.252 123.051 122.820 -0.036 0.000 1.948 148 A HA -0.297 4.023 4.320 0.000 0.000 0.220 148 A C 2.273 179.789 177.584 -0.114 0.000 1.177 148 A CA 2.239 54.240 52.037 -0.059 0.000 0.636 148 A CB -0.673 18.294 19.000 -0.054 0.000 0.815 148 A HN 0.568 nan 8.150 nan 0.000 0.449 149 E N -0.217 119.910 120.200 -0.121 0.000 2.033 149 E HA -0.160 4.190 4.350 0.000 0.000 0.189 149 E C 1.938 178.467 176.600 -0.117 0.000 0.979 149 E CA 1.134 57.419 56.400 -0.191 0.000 0.802 149 E CB -0.140 29.488 29.700 -0.120 0.000 0.763 149 E HN 0.594 nan 8.360 nan 0.000 0.449 150 K N 0.324 120.700 120.400 -0.040 0.000 2.147 150 K HA -0.093 4.227 4.320 0.000 0.000 0.205 150 K C 2.111 178.718 176.600 0.012 0.000 1.049 150 K CA 1.000 57.291 56.287 0.007 0.000 0.936 150 K CB -0.100 32.407 32.500 0.011 0.000 0.722 150 K HN 0.153 nan 8.250 nan 0.000 0.446 151 A N 1.435 124.248 122.820 -0.011 0.000 1.898 151 A HA -0.128 4.192 4.320 0.000 0.000 0.216 151 A C 2.094 179.681 177.584 0.004 0.000 1.181 151 A CA 1.057 53.096 52.037 0.003 0.000 0.620 151 A CB -0.557 18.439 19.000 -0.006 0.000 0.819 151 A HN 0.237 nan 8.150 nan 0.000 0.442 152 L N -0.744 120.449 121.223 -0.051 0.000 2.056 152 L HA -0.179 4.161 4.340 0.000 0.000 0.207 152 L C 2.140 179.036 176.870 0.043 0.000 1.078 152 L CA 1.700 56.504 54.840 -0.059 0.000 0.749 152 L CB -0.410 41.486 42.059 -0.272 0.000 0.901 152 L HN 0.412 nan 8.230 nan 0.000 0.433 153 D N 0.076 120.537 120.400 0.101 0.000 2.084 153 D HA -0.214 4.426 4.640 0.000 0.000 0.194 153 D C 2.235 178.614 176.300 0.132 0.000 0.990 153 D CA 1.637 55.781 54.000 0.241 0.000 0.826 153 D CB -0.050 40.924 40.800 0.291 0.000 0.971 153 D HN 0.355 nan 8.370 nan 0.000 0.453 154 I N 1.459 122.086 120.570 0.096 0.000 2.151 154 I HA -0.323 3.847 4.170 0.000 0.000 0.243 154 I C 2.608 178.744 176.117 0.031 0.000 1.080 154 I CA 1.227 62.568 61.300 0.069 0.000 1.339 154 I CB -0.243 37.793 38.000 0.059 0.000 1.039 154 I HN -0.061 nan 8.210 nan 0.000 0.409 155 A N 0.912 123.757 122.820 0.041 0.000 1.883 155 A HA -0.175 4.145 4.320 0.000 0.000 0.217 155 A C 2.467 180.009 177.584 -0.070 0.000 1.186 155 A CA 1.996 54.059 52.037 0.043 0.000 0.624 155 A CB -1.572 17.493 19.000 0.108 0.000 0.822 155 A HN 0.476 nan 8.150 nan 0.000 0.444 156 G N -0.280 108.439 108.800 -0.135 0.000 2.475 156 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 156 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 156 G C 0.973 175.711 174.900 -0.270 0.000 1.125 156 G CA 1.502 46.380 45.100 -0.369 0.000 0.755 156 G HN 0.620 nan 8.290 nan 0.000 0.565 157 D N -0.393 119.968 120.400 -0.065 0.000 2.271 157 D HA 0.071 4.711 4.640 0.000 0.000 0.206 157 D C 2.102 178.357 176.300 -0.075 0.000 0.967 157 D CA 0.126 54.153 54.000 0.044 0.000 0.867 157 D CB 0.204 41.068 40.800 0.108 0.000 0.960 157 D HN 0.323 nan 8.370 nan 0.000 0.509 158 I N -0.022 120.443 120.570 -0.175 0.000 2.494 158 I HA -0.011 4.159 4.170 0.000 0.000 0.250 158 I C 0.710 176.595 176.117 -0.386 0.000 1.112 158 I CA 0.205 61.313 61.300 -0.320 0.000 1.438 158 I CB 0.126 37.804 38.000 -0.536 0.000 1.111 158 I HN 0.047 nan 8.210 nan 0.000 0.431 159 C N 1.991 121.071 119.300 -0.366 0.000 2.555 159 C HA 0.225 4.685 4.460 0.000 0.000 0.385 159 C C 2.189 177.077 174.990 -0.169 0.000 1.296 159 C CA -0.535 58.347 59.018 -0.226 0.000 1.757 159 C CB -1.170 26.556 27.740 -0.025 0.000 2.445 159 C HN 0.396 nan 8.230 nan 0.000 0.571 160 I N 4.132 124.551 120.570 -0.251 0.000 2.567 160 I HA -0.142 4.028 4.170 0.000 0.000 0.257 160 I C 0.795 176.659 176.117 -0.422 0.000 1.184 160 I CA 1.559 62.639 61.300 -0.366 0.000 1.451 160 I CB -0.118 37.572 38.000 -0.516 0.000 1.089 160 I HN 0.762 nan 8.210 nan 0.000 0.441 161 Y N 0.234 120.536 120.300 0.003 0.000 2.468 161 Y HA 0.113 4.663 4.550 0.000 0.000 0.268 161 Y C 1.055 176.961 175.900 0.010 0.000 1.177 161 Y CA -0.411 57.698 58.100 0.014 0.000 1.265 161 Y CB -0.167 38.312 38.460 0.031 0.000 1.103 161 Y HN 0.051 nan 8.280 nan 0.000 0.522 162 T N -1.703 112.892 114.554 0.067 0.000 2.912 162 T HA 0.593 4.943 4.350 0.000 0.000 0.299 162 T C -0.556 174.118 174.700 -0.042 0.000 1.052 162 T CA -0.970 61.152 62.100 0.036 0.000 0.996 162 T CB 2.334 71.227 68.868 0.041 0.000 1.070 162 T HN 0.163 nan 8.240 nan 0.000 0.465 163 N N 0.396 119.080 118.700 -0.026 0.000 2.741 163 N HA 0.382 5.122 4.740 0.000 0.000 0.310 163 N C -0.295 175.124 175.510 -0.152 0.000 1.295 163 N CA -0.966 52.052 53.050 -0.054 0.000 0.893 163 N CB 0.049 38.569 38.487 0.055 0.000 1.247 163 N HN 0.716 nan 8.380 nan 0.000 0.596 164 H N -1.922 117.130 119.070 -0.030 0.000 2.567 164 H HA 0.272 4.828 4.556 0.000 0.000 0.294 164 H C -0.999 174.072 175.328 -0.428 0.000 1.050 164 H CA -0.491 55.422 56.048 -0.226 0.000 1.168 164 H CB -0.608 29.055 29.762 -0.166 0.000 1.422 164 H HN 0.404 nan 8.280 nan 0.000 0.562 165 F N 2.799 122.621 119.950 -0.214 0.000 2.421 165 F HA 0.223 4.750 4.527 0.000 0.000 0.358 165 F C -0.234 175.493 175.800 -0.123 0.000 1.115 165 F CA -0.744 57.159 58.000 -0.161 0.000 1.160 165 F CB 0.151 39.125 39.000 -0.044 0.000 1.123 165 F HN 0.181 nan 8.300 nan 0.000 0.508 166 H N 3.199 121.962 119.070 -0.512 0.000 2.567 166 H HA 0.520 5.076 4.556 0.000 0.000 0.345 166 H C -0.577 174.463 175.328 -0.479 0.000 1.169 166 H CA -1.213 54.627 56.048 -0.348 0.000 1.227 166 H CB 1.790 31.439 29.762 -0.189 0.000 1.607 166 H HN 0.476 nan 8.280 nan 0.000 0.534 167 T N 3.053 117.571 114.554 -0.061 0.000 3.078 167 T HA 0.418 4.768 4.350 0.000 0.000 0.328 167 T C 0.240 174.927 174.700 -0.022 0.000 0.987 167 T CA -0.498 61.574 62.100 -0.047 0.000 1.049 167 T CB 0.192 69.094 68.868 0.056 0.000 1.011 167 T HN 0.315 nan 8.240 nan 0.000 0.463 168 I N 2.272 122.820 120.570 -0.036 0.000 2.493 168 I HA 0.595 4.765 4.170 0.000 0.000 0.298 168 I C -0.215 175.889 176.117 -0.022 0.000 0.998 168 I CA -1.003 60.274 61.300 -0.038 0.000 1.137 168 I CB 1.796 39.761 38.000 -0.058 0.000 1.310 168 I HN 0.331 nan 8.210 nan 0.000 0.445 169 E N 4.365 124.556 120.200 -0.014 0.000 2.293 169 E HA 0.516 4.866 4.350 0.000 0.000 0.270 169 E C -1.287 175.313 176.600 -0.001 0.000 0.879 169 E CA -0.616 55.782 56.400 -0.003 0.000 0.756 169 E CB 3.132 32.837 29.700 0.009 0.000 1.208 169 E HN 0.571 nan 8.360 nan 0.000 0.428 170 E N 1.430 121.629 120.200 -0.002 0.000 2.392 170 E HA 0.607 4.957 4.350 0.000 0.000 0.269 170 E C -1.565 175.053 176.600 0.030 0.000 0.924 170 E CA -0.831 55.569 56.400 -0.001 0.000 0.784 170 E CB 1.675 31.340 29.700 -0.059 0.000 1.292 170 E HN 0.135 nan 8.360 nan 0.000 0.447 171 L N 1.577 122.836 121.223 0.061 0.000 2.476 171 L HA 0.432 4.772 4.340 0.000 0.000 0.269 171 L C -1.394 175.520 176.870 0.073 0.000 0.965 171 L CA -0.141 54.770 54.840 0.117 0.000 0.845 171 L CB 2.099 44.286 42.059 0.214 0.000 1.259 171 L HN 0.431 nan 8.230 nan 0.000 0.403 172 S N 3.460 119.198 115.700 0.064 0.000 2.509 172 S HA 0.899 5.369 4.470 0.000 0.000 0.297 172 S C -1.300 173.280 174.600 -0.033 0.000 1.118 172 S CA -0.377 57.828 58.200 0.007 0.000 1.074 172 S CB 1.363 64.632 63.200 0.114 0.000 1.038 172 S HN 0.504 nan 8.310 nan 0.000 0.498 173 Y N 0.000 120.342 120.300 0.071 0.000 2.660 173 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 173 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 173 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758