REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ht2_1_L 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 0.000 174.728 174.700 0.046 0.000 1.109 1 T CA 0.000 62.130 62.100 0.049 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 T N 5.344 119.921 114.554 0.038 0.000 2.876 2 T HA 0.735 5.085 4.350 0.000 0.000 0.289 2 T C -0.789 173.917 174.700 0.009 0.000 1.014 2 T CA -0.824 61.296 62.100 0.033 0.000 0.986 2 T CB 1.142 70.044 68.868 0.055 0.000 1.021 2 T HN 0.641 nan 8.240 nan 0.000 0.458 3 I N 3.288 123.859 120.570 0.002 0.000 2.468 3 I HA 0.463 4.633 4.170 0.000 0.000 0.285 3 I C -0.540 175.577 176.117 0.001 0.000 1.039 3 I CA -0.847 60.451 61.300 -0.003 0.000 1.074 3 I CB 1.578 39.581 38.000 0.004 0.000 1.228 3 I HN 0.379 nan 8.210 nan 0.000 0.436 4 V N 3.950 123.859 119.914 -0.009 0.000 2.628 4 V HA 0.666 4.786 4.120 0.000 0.000 0.306 4 V C 0.045 176.135 176.094 -0.007 0.000 1.045 4 V CA -0.712 61.582 62.300 -0.010 0.000 0.905 4 V CB 2.053 33.863 31.823 -0.022 0.000 0.997 4 V HN 0.792 nan 8.190 nan 0.000 0.436 5 S N 2.801 118.503 115.700 0.003 0.000 2.775 5 S HA 0.693 5.163 4.470 0.000 0.000 0.277 5 S C -0.951 173.660 174.600 0.017 0.000 1.156 5 S CA -0.361 57.846 58.200 0.012 0.000 1.081 5 S CB 1.131 64.344 63.200 0.022 0.000 1.054 5 S HN 0.541 nan 8.310 nan 0.000 0.482 6 V N 4.853 124.778 119.914 0.018 0.000 2.850 6 V HA 0.709 4.829 4.120 0.000 0.000 0.315 6 V C 0.236 176.359 176.094 0.049 0.000 1.064 6 V CA -0.944 61.372 62.300 0.026 0.000 0.979 6 V CB 1.880 33.713 31.823 0.016 0.000 1.039 6 V HN 0.832 nan 8.190 nan 0.000 0.452 7 R N 2.648 123.184 120.500 0.060 0.000 2.533 7 R HA 0.734 5.074 4.340 0.000 0.000 0.288 7 R C -1.076 175.274 176.300 0.084 0.000 1.039 7 R CA -0.717 55.439 56.100 0.095 0.000 0.909 7 R CB 1.586 31.949 30.300 0.105 0.000 1.195 7 R HN 0.875 nan 8.270 nan 0.000 0.438 8 R N 4.008 124.564 120.500 0.094 0.000 2.808 8 R HA 0.126 4.466 4.340 0.000 0.000 0.254 8 R C -1.453 174.867 176.300 0.033 0.000 1.145 8 R CA -0.461 55.674 56.100 0.059 0.000 1.066 8 R CB 0.772 31.100 30.300 0.047 0.000 1.268 8 R HN 0.917 nan 8.270 nan 0.000 0.447 9 N N 2.822 121.501 118.700 -0.034 0.000 2.663 9 N HA -0.152 4.588 4.740 0.000 0.000 0.263 9 N C 0.422 175.688 175.510 -0.407 0.000 1.109 9 N CA 1.508 54.476 53.050 -0.137 0.000 0.701 9 N CB -1.133 37.320 38.487 -0.057 0.000 0.879 9 N HN 1.135 nan 8.380 nan 0.000 0.550 10 G N 0.249 108.690 108.800 -0.598 0.000 2.337 10 G HA2 -0.328 3.632 3.960 0.000 0.000 0.290 10 G HA3 -0.328 3.632 3.960 0.000 0.000 0.290 10 G C -0.336 173.801 174.900 -1.272 0.000 1.003 10 G CA 1.032 45.220 45.100 -1.520 0.000 0.825 10 G HN 0.872 nan 8.290 nan 0.000 0.509 11 H N -1.776 117.080 119.070 -0.357 0.000 2.840 11 H HA 0.594 5.150 4.556 0.000 0.000 0.340 11 H C -0.883 174.488 175.328 0.071 0.000 1.004 11 H CA -0.524 55.474 56.048 -0.084 0.000 1.288 11 H CB 2.007 31.723 29.762 -0.077 0.000 1.607 11 H HN 0.275 nan 8.280 nan 0.000 0.522 12 V N 5.256 125.336 119.914 0.277 0.000 2.525 12 V HA 0.498 4.618 4.120 0.000 0.000 0.299 12 V C -0.466 175.698 176.094 0.117 0.000 1.034 12 V CA -0.606 61.806 62.300 0.187 0.000 0.863 12 V CB 1.459 33.402 31.823 0.199 0.000 0.999 12 V HN 0.564 nan 8.190 nan 0.000 0.423 13 V N 5.225 125.178 119.914 0.065 0.000 3.177 13 V HA 0.758 4.878 4.120 0.000 0.000 0.319 13 V C -0.472 175.633 176.094 0.019 0.000 1.125 13 V CA -0.773 61.543 62.300 0.028 0.000 1.029 13 V CB 2.188 34.007 31.823 -0.008 0.000 1.119 13 V HN 0.729 nan 8.190 nan 0.000 0.452 14 I N 1.284 121.857 120.570 0.004 0.000 2.599 14 I HA 0.656 4.826 4.170 0.000 0.000 0.285 14 I C -0.372 175.735 176.117 -0.016 0.000 1.168 14 I CA -0.501 60.800 61.300 0.002 0.000 1.060 14 I CB 1.656 39.666 38.000 0.016 0.000 1.249 14 I HN 0.998 nan 8.210 nan 0.000 0.442 15 A N 4.564 127.362 122.820 -0.038 0.000 2.331 15 A HA 0.950 5.270 4.320 0.000 0.000 0.320 15 A C -0.176 177.380 177.584 -0.046 0.000 1.138 15 A CA -0.461 51.533 52.037 -0.071 0.000 0.790 15 A CB 1.574 20.479 19.000 -0.159 0.000 1.206 15 A HN 0.785 nan 8.150 nan 0.000 0.470 16 G N 1.051 109.847 108.800 -0.007 0.000 2.605 16 G HA2 0.602 4.562 3.960 0.000 0.000 0.296 16 G HA3 0.602 4.562 3.960 0.000 0.000 0.296 16 G C -0.775 174.204 174.900 0.131 0.000 1.304 16 G CA -0.378 44.736 45.100 0.023 0.000 0.941 16 G HN 0.793 nan 8.290 nan 0.000 0.475 17 D N -1.180 119.302 120.400 0.137 0.000 2.496 17 D HA 0.500 5.140 4.640 0.000 0.000 0.283 17 D C 0.713 177.145 176.300 0.221 0.000 1.214 17 D CA -0.023 54.110 54.000 0.222 0.000 1.089 17 D CB 1.309 42.181 40.800 0.121 0.000 1.141 17 D HN 0.736 nan 8.370 nan 0.000 0.580 18 G N -0.984 107.937 108.800 0.201 0.000 4.658 18 G HA2 0.082 4.042 3.960 0.000 0.000 0.279 18 G HA3 0.082 4.042 3.960 0.000 0.000 0.279 18 G C -0.114 174.749 174.900 -0.063 0.000 0.997 18 G CA -0.317 44.813 45.100 0.050 0.000 0.765 18 G HN 0.435 nan 8.290 nan 0.000 0.442 19 Q N 0.714 120.510 119.800 -0.007 0.000 2.235 19 Q HA 0.723 5.063 4.340 0.000 0.000 0.250 19 Q C -0.693 175.302 176.000 -0.008 0.000 0.909 19 Q CA -0.502 55.298 55.803 -0.004 0.000 0.910 19 Q CB 1.655 30.413 28.738 0.035 0.000 1.223 19 Q HN 0.220 nan 8.270 nan 0.000 0.432 20 A N 2.616 125.432 122.820 -0.006 0.000 2.374 20 A HA 0.667 4.987 4.320 0.000 0.000 0.305 20 A C -1.097 176.497 177.584 0.017 0.000 1.053 20 A CA -0.532 51.502 52.037 -0.004 0.000 0.726 20 A CB 1.896 20.887 19.000 -0.015 0.000 1.229 20 A HN 0.679 nan 8.150 nan 0.000 0.431 21 T N 2.285 116.850 114.554 0.018 0.000 2.861 21 T HA 0.578 4.928 4.350 0.000 0.000 0.287 21 T C -0.820 173.887 174.700 0.010 0.000 1.003 21 T CA -0.250 61.875 62.100 0.041 0.000 0.977 21 T CB 1.284 70.219 68.868 0.113 0.000 0.996 21 T HN 0.628 nan 8.240 nan 0.000 0.448 22 L N 3.243 124.480 121.223 0.024 0.000 2.353 22 L HA 0.594 4.934 4.340 0.000 0.000 0.270 22 L C 0.777 177.664 176.870 0.028 0.000 1.003 22 L CA 0.349 55.197 54.840 0.013 0.000 0.862 22 L CB -0.184 41.882 42.059 0.011 0.000 1.221 22 L HN 0.973 nan 8.230 nan 0.000 0.430 23 G N 4.209 113.025 108.800 0.027 0.000 2.559 23 G HA2 -0.341 3.619 3.960 0.000 0.000 0.282 23 G HA3 -0.341 3.619 3.960 0.000 0.000 0.282 23 G C 0.390 175.344 174.900 0.090 0.000 1.177 23 G CA 0.387 45.514 45.100 0.045 0.000 0.960 23 G HN 0.640 nan 8.290 nan 0.000 0.540 24 N N 2.095 120.842 118.700 0.078 0.000 2.235 24 N HA 0.291 5.031 4.740 0.000 0.000 0.231 24 N C 0.261 175.813 175.510 0.069 0.000 1.177 24 N CA 1.087 54.192 53.050 0.092 0.000 0.874 24 N CB 0.948 39.471 38.487 0.061 0.000 1.097 24 N HN 1.023 nan 8.380 nan 0.000 0.518 25 T N -2.515 112.078 114.554 0.064 0.000 2.887 25 T HA 0.512 4.862 4.350 0.000 0.000 0.288 25 T C -0.029 174.701 174.700 0.050 0.000 1.021 25 T CA -0.697 61.431 62.100 0.046 0.000 1.000 25 T CB 2.189 71.075 68.868 0.030 0.000 1.034 25 T HN -0.240 nan 8.240 nan 0.000 0.467 26 V N 4.445 124.382 119.914 0.039 0.000 2.427 26 V HA 0.189 4.309 4.120 0.000 0.000 0.268 26 V C 1.474 177.579 176.094 0.017 0.000 1.046 26 V CA -0.463 61.857 62.300 0.034 0.000 0.970 26 V CB 0.572 32.411 31.823 0.026 0.000 1.001 26 V HN 1.043 nan 8.190 nan 0.000 0.476 27 M N 4.165 123.772 119.600 0.012 0.000 2.171 27 M HA 0.159 4.639 4.480 0.000 0.000 0.260 27 M C 1.004 177.297 176.300 -0.012 0.000 1.087 27 M CA 1.576 56.877 55.300 0.002 0.000 1.154 27 M CB 0.316 32.918 32.600 0.003 0.000 1.331 27 M HN 0.537 nan 8.290 nan 0.000 0.431 28 K N -1.113 119.272 120.400 -0.025 0.000 2.328 28 K HA 0.442 4.762 4.320 0.000 0.000 0.246 28 K C 0.079 176.632 176.600 -0.078 0.000 0.955 28 K CA -0.106 56.148 56.287 -0.056 0.000 0.817 28 K CB 1.915 34.375 32.500 -0.066 0.000 1.208 28 K HN 0.230 nan 8.250 nan 0.000 0.432 29 G N 0.935 109.660 108.800 -0.125 0.000 2.945 29 G HA2 -0.015 3.945 3.960 0.000 0.000 0.225 29 G HA3 -0.015 3.945 3.960 0.000 0.000 0.225 29 G C -0.058 174.618 174.900 -0.373 0.000 1.046 29 G CA -0.292 44.722 45.100 -0.143 0.000 0.842 29 G HN 0.788 nan 8.290 nan 0.000 0.543 30 N N 0.527 118.885 118.700 -0.569 0.000 2.610 30 N HA 0.302 5.042 4.740 0.000 0.000 0.309 30 N C -0.628 174.374 175.510 -0.847 0.000 1.536 30 N CA -0.425 51.839 53.050 -1.310 0.000 0.954 30 N CB 1.517 39.470 38.487 -0.890 0.000 1.310 30 N HN -0.119 nan 8.380 nan 0.000 0.502 31 V N 1.131 120.753 119.914 -0.487 0.000 2.572 31 V HA 0.028 4.148 4.120 0.000 0.000 0.291 31 V C 0.735 176.769 176.094 -0.101 0.000 1.039 31 V CA -0.276 61.899 62.300 -0.209 0.000 1.055 31 V CB 1.061 32.814 31.823 -0.116 0.000 0.969 31 V HN 0.416 nan 8.190 nan 0.000 0.482 32 K N 4.692 125.091 120.400 -0.001 0.000 2.219 32 K HA 0.226 4.546 4.320 0.000 0.000 0.280 32 K C 0.603 177.248 176.600 0.075 0.000 1.104 32 K CA -0.184 56.161 56.287 0.097 0.000 0.925 32 K CB 0.110 32.679 32.500 0.115 0.000 1.261 32 K HN 0.605 nan 8.250 nan 0.000 0.445 33 K N 1.754 122.122 120.400 -0.053 0.000 2.387 33 K HA 0.119 4.439 4.320 0.000 0.000 0.198 33 K C -0.493 176.028 176.600 -0.131 0.000 1.022 33 K CA -0.097 55.945 56.287 -0.408 0.000 1.128 33 K CB 0.756 32.977 32.500 -0.466 0.000 0.853 33 K HN 0.192 nan 8.250 nan 0.000 0.523 34 V N 2.105 122.072 119.914 0.088 0.000 2.760 34 V HA 0.471 4.591 4.120 0.000 0.000 0.309 34 V C -0.432 175.731 176.094 0.114 0.000 1.077 34 V CA -1.104 61.265 62.300 0.114 0.000 0.910 34 V CB 1.876 33.732 31.823 0.055 0.000 1.008 34 V HN 0.297 nan 8.190 nan 0.000 0.424 35 R N 2.924 123.458 120.500 0.058 0.000 2.762 35 R HA 0.714 5.054 4.340 0.000 0.000 0.271 35 R C -1.568 174.690 176.300 -0.071 0.000 1.038 35 R CA -1.194 54.908 56.100 0.003 0.000 0.906 35 R CB 2.131 32.439 30.300 0.013 0.000 1.259 35 R HN 0.606 nan 8.270 nan 0.000 0.457 36 R N 0.948 121.414 120.500 -0.055 0.000 2.711 36 R HA 0.695 5.035 4.340 0.000 0.000 0.284 36 R C -0.355 175.916 176.300 -0.049 0.000 0.968 36 R CA -0.999 55.072 56.100 -0.048 0.000 0.924 36 R CB 1.792 32.085 30.300 -0.013 0.000 1.162 36 R HN 0.668 nan 8.270 nan 0.000 0.465 37 L N -1.141 120.069 121.223 -0.021 0.000 2.479 37 L HA 0.569 4.909 4.340 0.000 0.000 0.255 37 L C -0.985 175.956 176.870 0.120 0.000 1.026 37 L CA -1.303 53.553 54.840 0.028 0.000 0.842 37 L CB 1.584 43.652 42.059 0.015 0.000 1.444 37 L HN 0.736 nan 8.230 nan 0.000 0.409 38 Y N 2.008 122.275 120.300 -0.054 0.000 2.947 38 Y HA -0.256 4.294 4.550 0.000 0.000 0.124 38 Y C 0.640 176.511 175.900 -0.049 0.000 1.908 38 Y CA 1.141 59.199 58.100 -0.071 0.000 0.975 38 Y CB -1.540 36.844 38.460 -0.127 0.000 1.591 38 Y HN 1.070 nan 8.280 nan 0.000 0.340 39 N N 2.273 120.845 118.700 -0.213 0.000 2.710 39 N HA -0.239 4.501 4.740 0.000 0.000 0.249 39 N C 0.009 175.455 175.510 -0.107 0.000 1.059 39 N CA 1.912 54.840 53.050 -0.203 0.000 0.720 39 N CB -0.657 37.624 38.487 -0.343 0.000 0.983 39 N HN 0.752 nan 8.380 nan 0.000 0.544 40 D N -2.837 117.538 120.400 -0.041 0.000 3.059 40 D HA -0.235 4.405 4.640 0.000 0.000 0.220 40 D C 0.858 177.167 176.300 0.015 0.000 1.169 40 D CA 1.607 55.603 54.000 -0.007 0.000 0.902 40 D CB -0.722 40.071 40.800 -0.012 0.000 1.116 40 D HN 0.681 nan 8.370 nan 0.000 0.417 41 K N -0.687 119.734 120.400 0.035 0.000 2.166 41 K HA 0.138 4.458 4.320 0.000 0.000 0.201 41 K C 0.666 177.320 176.600 0.089 0.000 1.052 41 K CA 0.578 56.908 56.287 0.071 0.000 0.969 41 K CB 0.753 33.319 32.500 0.110 0.000 0.761 41 K HN 0.012 nan 8.250 nan 0.000 0.459 42 V N 4.218 124.202 119.914 0.116 0.000 2.427 42 V HA 0.205 4.325 4.120 0.000 0.000 0.286 42 V C -0.183 175.933 176.094 0.036 0.000 1.034 42 V CA -0.919 61.431 62.300 0.083 0.000 0.893 42 V CB 1.441 33.324 31.823 0.100 0.000 0.982 42 V HN 0.168 nan 8.190 nan 0.000 0.452 43 I N 2.551 123.132 120.570 0.019 0.000 2.389 43 I HA 0.931 5.101 4.170 0.000 0.000 0.288 43 I C -0.237 175.848 176.117 -0.054 0.000 0.999 43 I CA -0.814 60.474 61.300 -0.020 0.000 1.129 43 I CB 1.110 39.115 38.000 0.008 0.000 1.288 43 I HN 0.614 nan 8.210 nan 0.000 0.444 44 A N 4.387 127.106 122.820 -0.168 0.000 2.374 44 A HA 0.967 5.287 4.320 0.000 0.000 0.317 44 A C -0.067 177.483 177.584 -0.057 0.000 1.094 44 A CA -0.311 51.588 52.037 -0.231 0.000 0.765 44 A CB 1.569 20.107 19.000 -0.770 0.000 1.268 44 A HN 1.128 nan 8.150 nan 0.000 0.438 45 G N -0.229 108.669 108.800 0.163 0.000 2.533 45 G HA2 0.815 4.775 3.960 0.000 0.000 0.304 45 G HA3 0.815 4.775 3.960 0.000 0.000 0.304 45 G C -0.911 174.291 174.900 0.503 0.000 1.263 45 G CA -0.536 44.724 45.100 0.265 0.000 0.964 45 G HN 1.393 nan 8.290 nan 0.000 0.479 46 F N -1.325 118.765 119.950 0.233 0.000 2.715 46 F HA 0.893 5.420 4.527 0.000 0.000 0.318 46 F C -0.459 175.392 175.800 0.086 0.000 1.141 46 F CA -2.012 56.087 58.000 0.165 0.000 0.950 46 F CB 1.754 40.811 39.000 0.096 0.000 1.374 46 F HN 0.814 nan 8.300 nan 0.000 0.477 47 A N 1.198 124.127 122.820 0.182 0.000 2.411 47 A HA 0.889 5.209 4.320 0.000 0.000 0.285 47 A C -0.147 177.540 177.584 0.172 0.000 1.129 47 A CA 0.018 52.091 52.037 0.061 0.000 0.736 47 A CB 0.427 19.453 19.000 0.043 0.000 1.186 47 A HN 2.404 nan 8.150 nan 0.000 0.445 48 G N 0.638 109.541 108.800 0.172 0.000 2.302 48 G HA2 0.508 4.468 3.960 0.000 0.000 0.264 48 G HA3 0.508 4.468 3.960 0.000 0.000 0.264 48 G C 0.185 175.211 174.900 0.210 0.000 1.335 48 G CA 0.077 45.277 45.100 0.167 0.000 0.982 48 G HN 1.673 nan 8.290 nan 0.000 0.473 49 G N -0.465 108.415 108.800 0.133 0.000 2.398 49 G HA2 0.481 4.441 3.960 0.000 0.000 0.246 49 G HA3 0.481 4.441 3.960 0.000 0.000 0.246 49 G C 1.147 176.118 174.900 0.117 0.000 1.289 49 G CA 1.137 46.301 45.100 0.106 0.000 0.869 49 G HN 0.978 nan 8.290 nan 0.000 0.543 50 T N 2.776 117.424 114.554 0.156 0.000 2.622 50 T HA -0.180 4.170 4.350 0.000 0.000 0.266 50 T C 2.860 177.564 174.700 0.006 0.000 1.047 50 T CA 1.935 64.108 62.100 0.121 0.000 1.159 50 T CB -0.312 68.655 68.868 0.165 0.000 0.863 50 T HN 0.678 nan 8.240 nan 0.000 0.422 51 A N 1.803 124.669 122.820 0.076 0.000 2.019 51 A HA -0.156 4.164 4.320 0.000 0.000 0.219 51 A C 2.015 179.583 177.584 -0.026 0.000 1.164 51 A CA 1.808 53.900 52.037 0.091 0.000 0.644 51 A CB -0.623 18.394 19.000 0.028 0.000 0.805 51 A HN 0.397 nan 8.150 nan 0.000 0.449 52 D N 0.325 120.667 120.400 -0.096 0.000 2.084 52 D HA -0.036 4.604 4.640 0.000 0.000 0.196 52 D C 2.284 178.367 176.300 -0.361 0.000 0.985 52 D CA 1.662 55.550 54.000 -0.186 0.000 0.826 52 D CB -0.631 40.091 40.800 -0.130 0.000 0.978 52 D HN 0.404 nan 8.370 nan 0.000 0.456 53 A N 0.454 122.960 122.820 -0.524 0.000 1.883 53 A HA -0.180 4.140 4.320 0.000 0.000 0.217 53 A C 2.210 179.387 177.584 -0.679 0.000 1.186 53 A CA 1.128 52.553 52.037 -1.021 0.000 0.624 53 A CB -1.257 16.612 19.000 -1.884 0.000 0.822 53 A HN 0.261 nan 8.150 nan 0.000 0.444 54 F N 0.964 120.624 119.950 -0.483 0.000 2.032 54 F HA -0.322 4.205 4.527 0.000 0.000 0.297 54 F C 2.766 178.449 175.800 -0.195 0.000 1.125 54 F CA 2.147 60.015 58.000 -0.221 0.000 1.202 54 F CB -0.386 38.526 39.000 -0.147 0.000 0.958 54 F HN 0.274 nan 8.300 nan 0.000 0.491 55 T N 1.622 116.186 114.554 0.017 0.000 2.635 55 T HA -0.270 4.080 4.350 0.000 0.000 0.267 55 T C 1.902 176.510 174.700 -0.154 0.000 1.040 55 T CA 1.889 63.925 62.100 -0.107 0.000 1.156 55 T CB -0.746 68.015 68.868 -0.177 0.000 0.863 55 T HN 0.223 nan 8.240 nan 0.000 0.430 56 L N -0.323 120.698 121.223 -0.337 0.000 1.955 56 L HA -0.082 4.258 4.340 0.000 0.000 0.213 56 L C 2.491 179.272 176.870 -0.148 0.000 1.072 56 L CA 1.512 56.089 54.840 -0.438 0.000 0.755 56 L CB -0.723 40.845 42.059 -0.819 0.000 0.888 56 L HN 0.178 nan 8.230 nan 0.000 0.432 57 F N 0.412 120.296 119.950 -0.111 0.000 2.250 57 F HA -0.226 4.301 4.527 0.000 0.000 0.301 57 F C 2.525 178.392 175.800 0.111 0.000 1.077 57 F CA 1.350 59.371 58.000 0.036 0.000 1.348 57 F CB -0.828 38.162 39.000 -0.017 0.000 1.040 57 F HN 0.172 nan 8.300 nan 0.000 0.509 58 E N 0.391 120.738 120.200 0.244 0.000 2.051 58 E HA -0.201 4.149 4.350 0.000 0.000 0.192 58 E C 2.143 178.817 176.600 0.123 0.000 0.991 58 E CA 0.999 57.508 56.400 0.181 0.000 0.799 58 E CB -0.409 29.368 29.700 0.129 0.000 0.748 58 E HN 0.232 nan 8.360 nan 0.000 0.449 59 L N -0.178 121.096 121.223 0.084 0.000 2.056 59 L HA -0.022 4.318 4.340 0.000 0.000 0.207 59 L C 2.007 178.951 176.870 0.123 0.000 1.078 59 L CA 1.582 56.459 54.840 0.063 0.000 0.749 59 L CB -0.883 41.181 42.059 0.009 0.000 0.901 59 L HN 0.252 nan 8.230 nan 0.000 0.433 60 F N 0.716 120.668 119.950 0.005 0.000 2.192 60 F HA -0.218 4.309 4.527 0.000 0.000 0.301 60 F C 2.277 178.073 175.800 -0.006 0.000 1.079 60 F CA 1.593 59.597 58.000 0.008 0.000 1.303 60 F CB -0.285 38.765 39.000 0.084 0.000 1.024 60 F HN 0.243 nan 8.300 nan 0.000 0.494 61 E N 0.333 120.552 120.200 0.031 0.000 2.005 61 E HA -0.258 4.092 4.350 0.000 0.000 0.198 61 E C 2.408 178.978 176.600 -0.049 0.000 1.010 61 E CA 1.620 58.010 56.400 -0.017 0.000 0.825 61 E CB -0.663 29.090 29.700 0.088 0.000 0.769 61 E HN 0.390 nan 8.360 nan 0.000 0.456 62 R N 0.588 121.090 120.500 0.004 0.000 2.193 62 R HA -0.073 4.267 4.340 0.000 0.000 0.229 62 R C 2.232 178.515 176.300 -0.028 0.000 1.110 62 R CA 0.749 56.857 56.100 0.013 0.000 0.988 62 R CB 0.074 30.392 30.300 0.030 0.000 0.871 62 R HN -0.003 nan 8.270 nan 0.000 0.458 63 K N 0.359 120.699 120.400 -0.099 0.000 2.211 63 K HA -0.080 4.240 4.320 0.000 0.000 0.203 63 K C 1.897 178.338 176.600 -0.265 0.000 1.050 63 K CA 0.984 57.166 56.287 -0.174 0.000 0.945 63 K CB 0.014 32.433 32.500 -0.136 0.000 0.732 63 K HN 0.250 nan 8.250 nan 0.000 0.451 64 L N 0.998 121.989 121.223 -0.386 0.000 2.084 64 L HA -0.115 4.225 4.340 0.000 0.000 0.202 64 L C 2.371 179.133 176.870 -0.180 0.000 1.074 64 L CA 0.968 55.504 54.840 -0.506 0.000 0.757 64 L CB -0.437 40.898 42.059 -1.207 0.000 0.918 64 L HN 0.210 nan 8.230 nan 0.000 0.444 65 E N 0.002 120.215 120.200 0.022 0.000 2.331 65 E HA -0.296 4.054 4.350 0.000 0.000 0.199 65 E C 2.088 178.765 176.600 0.128 0.000 1.008 65 E CA 1.244 57.773 56.400 0.215 0.000 0.843 65 E CB -0.311 29.525 29.700 0.227 0.000 0.761 65 E HN 0.530 nan 8.360 nan 0.000 0.507 66 M N 0.547 120.224 119.600 0.128 0.000 2.248 66 M HA -0.044 4.436 4.480 0.000 0.000 0.265 66 M C 0.280 176.749 176.300 0.281 0.000 1.079 66 M CA 1.221 56.651 55.300 0.217 0.000 1.150 66 M CB 0.368 33.147 32.600 0.297 0.000 1.366 66 M HN 0.070 nan 8.290 nan 0.000 0.433 67 H N 1.033 120.091 119.070 -0.021 0.000 2.351 67 H HA 0.317 4.873 4.556 0.000 0.000 0.232 67 H C -0.645 174.688 175.328 0.009 0.000 1.452 67 H CA -0.459 55.583 56.048 -0.010 0.000 1.236 67 H CB -0.433 29.321 29.762 -0.013 0.000 1.579 67 H HN 0.300 nan 8.280 nan 0.000 0.535 68 Q N 0.862 120.732 119.800 0.117 0.000 2.413 68 Q HA -0.223 4.117 4.340 0.000 0.000 0.364 68 Q C 1.059 177.123 176.000 0.106 0.000 1.359 68 Q CA 0.683 56.554 55.803 0.114 0.000 1.097 68 Q CB -1.206 27.589 28.738 0.094 0.000 1.286 68 Q HN 1.045 nan 8.270 nan 0.000 0.358 69 G N 1.019 109.829 108.800 0.018 0.000 2.453 69 G HA2 -0.360 3.600 3.960 0.000 0.000 0.313 69 G HA3 -0.360 3.600 3.960 0.000 0.000 0.313 69 G C 0.063 174.855 174.900 -0.179 0.000 0.948 69 G CA 0.817 45.737 45.100 -0.299 0.000 0.846 69 G HN 0.781 nan 8.290 nan 0.000 0.512 70 H N 0.720 119.725 119.070 -0.108 0.000 3.086 70 H HA 0.142 4.698 4.556 0.000 0.000 0.265 70 H C 1.566 176.843 175.328 -0.085 0.000 1.092 70 H CA -0.289 55.725 56.048 -0.056 0.000 1.487 70 H CB 0.354 30.121 29.762 0.008 0.000 1.514 70 H HN 0.117 nan 8.280 nan 0.000 0.497 71 L N 5.797 126.873 121.223 -0.246 0.000 1.965 71 L HA -0.271 4.069 4.340 0.000 0.000 0.226 71 L C 2.138 179.050 176.870 0.069 0.000 1.083 71 L CA 1.912 56.696 54.840 -0.093 0.000 0.790 71 L CB -0.889 41.106 42.059 -0.107 0.000 0.898 71 L HN 0.496 nan 8.230 nan 0.000 0.439 72 V N -0.126 119.811 119.914 0.039 0.000 2.287 72 V HA -0.266 3.854 4.120 0.000 0.000 0.248 72 V C 2.701 178.928 176.094 0.222 0.000 1.053 72 V CA 1.819 64.211 62.300 0.153 0.000 1.027 72 V CB -0.843 31.078 31.823 0.162 0.000 0.646 72 V HN 0.373 nan 8.190 nan 0.000 0.447 73 K N 0.656 121.284 120.400 0.379 0.000 2.026 73 K HA -0.048 4.272 4.320 0.000 0.000 0.208 73 K C 2.167 178.811 176.600 0.075 0.000 1.048 73 K CA 1.820 58.219 56.287 0.187 0.000 0.929 73 K CB -0.780 31.779 32.500 0.099 0.000 0.713 73 K HN 0.494 nan 8.250 nan 0.000 0.439 74 A N 0.138 122.981 122.820 0.039 0.000 2.167 74 A HA 0.097 4.417 4.320 0.000 0.000 0.214 74 A C 2.078 179.743 177.584 0.136 0.000 1.151 74 A CA 1.451 53.421 52.037 -0.113 0.000 0.735 74 A CB -0.230 18.630 19.000 -0.233 0.000 0.802 74 A HN 0.299 nan 8.150 nan 0.000 0.467 75 A N -0.936 122.028 122.820 0.239 0.000 1.887 75 A HA 0.129 4.449 4.320 0.000 0.000 0.212 75 A C 2.044 179.710 177.584 0.135 0.000 1.198 75 A CA 1.228 53.425 52.037 0.267 0.000 0.628 75 A CB -0.823 18.299 19.000 0.203 0.000 0.847 75 A HN 0.699 nan 8.150 nan 0.000 0.449 76 V N 0.072 120.048 119.914 0.102 0.000 3.305 76 V HA -0.081 4.039 4.120 0.000 0.000 0.269 76 V C 1.890 178.021 176.094 0.063 0.000 1.157 76 V CA 1.838 64.182 62.300 0.073 0.000 1.157 76 V CB -0.526 31.334 31.823 0.063 0.000 0.772 76 V HN 0.521 nan 8.190 nan 0.000 0.498 77 E N -0.447 119.782 120.200 0.049 0.000 2.190 77 E HA -0.039 4.311 4.350 0.000 0.000 0.191 77 E C 1.885 178.518 176.600 0.055 0.000 0.978 77 E CA 0.847 57.258 56.400 0.018 0.000 0.839 77 E CB 0.239 29.875 29.700 -0.106 0.000 0.787 77 E HN 0.581 nan 8.360 nan 0.000 0.473 78 L N 0.658 121.941 121.223 0.100 0.000 2.131 78 L HA 0.088 4.428 4.340 0.000 0.000 0.206 78 L C 2.110 179.094 176.870 0.191 0.000 1.087 78 L CA 1.585 56.506 54.840 0.135 0.000 0.767 78 L CB -0.381 41.781 42.059 0.172 0.000 0.917 78 L HN -0.036 nan 8.230 nan 0.000 0.441 79 A N -0.627 122.299 122.820 0.178 0.000 2.067 79 A HA -0.166 4.154 4.320 0.000 0.000 0.219 79 A C 2.350 180.012 177.584 0.130 0.000 1.158 79 A CA 1.455 53.601 52.037 0.181 0.000 0.661 79 A CB -0.569 18.482 19.000 0.086 0.000 0.801 79 A HN 0.399 nan 8.150 nan 0.000 0.452 80 K N 0.258 120.721 120.400 0.105 0.000 2.031 80 K HA -0.134 4.186 4.320 0.000 0.000 0.205 80 K C 1.017 177.674 176.600 0.094 0.000 1.049 80 K CA 1.703 58.036 56.287 0.076 0.000 0.939 80 K CB -0.342 32.194 32.500 0.060 0.000 0.717 80 K HN 0.467 nan 8.250 nan 0.000 0.438 81 D N -0.499 119.968 120.400 0.113 0.000 2.194 81 D HA -0.149 4.491 4.640 0.000 0.000 0.204 81 D C 1.697 178.103 176.300 0.177 0.000 0.964 81 D CA 0.385 54.450 54.000 0.108 0.000 0.846 81 D CB -0.195 40.649 40.800 0.074 0.000 0.962 81 D HN 0.292 nan 8.370 nan 0.000 0.490 82 W N 2.961 124.253 121.300 -0.012 0.000 2.338 82 W HA -0.123 4.537 4.660 0.000 0.000 0.304 82 W C 2.188 178.694 176.519 -0.021 0.000 1.212 82 W CA 1.027 58.358 57.345 -0.023 0.000 1.264 82 W CB -0.395 29.044 29.460 -0.034 0.000 1.142 82 W HN -0.095 nan 8.180 nan 0.000 0.512 83 R N -0.711 119.892 120.500 0.172 0.000 2.210 83 R HA -0.040 4.300 4.340 0.000 0.000 0.203 83 R C 1.912 178.240 176.300 0.047 0.000 1.010 83 R CA 1.670 57.786 56.100 0.026 0.000 1.008 83 R CB -0.173 30.095 30.300 -0.054 0.000 0.923 83 R HN 0.007 nan 8.270 nan 0.000 0.469 84 T N 0.539 115.134 114.554 0.068 0.000 2.739 84 T HA -0.070 4.280 4.350 0.000 0.000 0.249 84 T C 0.350 175.081 174.700 0.053 0.000 1.050 84 T CA 0.388 62.517 62.100 0.049 0.000 1.165 84 T CB -0.361 68.534 68.868 0.045 0.000 0.872 84 T HN 0.219 nan 8.240 nan 0.000 0.411 85 D N 1.344 121.782 120.400 0.064 0.000 2.586 85 D HA -0.045 4.595 4.640 0.000 0.000 0.234 85 D C 1.108 177.440 176.300 0.052 0.000 1.132 85 D CA 0.198 54.229 54.000 0.051 0.000 0.860 85 D CB 0.665 41.494 40.800 0.048 0.000 1.159 85 D HN 0.226 nan 8.370 nan 0.000 0.490 86 R N 3.255 123.775 120.500 0.034 0.000 2.073 86 R HA -0.152 4.188 4.340 0.000 0.000 0.234 86 R C 2.245 178.561 176.300 0.028 0.000 1.134 86 R CA 1.265 57.383 56.100 0.028 0.000 0.952 86 R CB -0.131 30.179 30.300 0.017 0.000 0.850 86 R HN 0.528 nan 8.270 nan 0.000 0.433 87 M N 0.795 120.405 119.600 0.017 0.000 2.059 87 M HA -0.114 4.366 4.480 0.000 0.000 0.259 87 M C 2.457 178.761 176.300 0.008 0.000 1.072 87 M CA 1.728 57.030 55.300 0.004 0.000 1.117 87 M CB -1.148 31.446 32.600 -0.010 0.000 1.320 87 M HN 0.122 nan 8.290 nan 0.000 0.408 88 L N -0.273 120.956 121.223 0.011 0.000 1.989 88 L HA -0.191 4.149 4.340 0.000 0.000 0.211 88 L C 2.767 179.706 176.870 0.115 0.000 1.071 88 L CA 1.421 56.263 54.840 0.004 0.000 0.749 88 L CB -0.814 41.246 42.059 0.002 0.000 0.890 88 L HN 0.338 nan 8.230 nan 0.000 0.431 89 R N 0.297 120.903 120.500 0.176 0.000 2.316 89 R HA -0.177 4.163 4.340 0.000 0.000 0.232 89 R C 2.080 178.477 176.300 0.161 0.000 1.137 89 R CA 0.972 57.203 56.100 0.219 0.000 1.012 89 R CB 0.065 30.434 30.300 0.115 0.000 0.859 89 R HN 0.261 nan 8.270 nan 0.000 0.474 90 K N 0.653 121.116 120.400 0.105 0.000 2.062 90 K HA -0.067 4.253 4.320 0.000 0.000 0.205 90 K C 0.780 177.430 176.600 0.084 0.000 1.051 90 K CA 0.600 56.929 56.287 0.069 0.000 0.941 90 K CB -0.370 32.149 32.500 0.032 0.000 0.719 90 K HN 0.198 nan 8.250 nan 0.000 0.440 91 L N 1.788 123.061 121.223 0.082 0.000 2.360 91 L HA 0.231 4.571 4.340 0.000 0.000 0.276 91 L C -0.119 176.871 176.870 0.199 0.000 1.121 91 L CA -0.362 54.518 54.840 0.066 0.000 0.845 91 L CB 0.200 42.231 42.059 -0.047 0.000 1.143 91 L HN 0.070 nan 8.230 nan 0.000 0.452 92 E N 2.798 123.099 120.200 0.169 0.000 2.191 92 E HA 0.921 5.271 4.350 0.000 0.000 0.274 92 E C -0.608 176.128 176.600 0.225 0.000 0.948 92 E CA -1.000 55.548 56.400 0.247 0.000 0.802 92 E CB 1.889 31.665 29.700 0.126 0.000 1.137 92 E HN 0.974 nan 8.360 nan 0.000 0.397 93 A N 2.509 125.546 122.820 0.362 0.000 2.490 93 A HA 0.495 4.815 4.320 0.000 0.000 0.292 93 A C -1.887 175.917 177.584 0.367 0.000 1.047 93 A CA -0.901 51.299 52.037 0.272 0.000 0.632 93 A CB 1.022 20.095 19.000 0.121 0.000 1.323 93 A HN 0.531 nan 8.150 nan 0.000 0.448 94 L N 0.766 122.142 121.223 0.253 0.000 2.376 94 L HA 0.553 4.893 4.340 0.000 0.000 0.275 94 L C -1.464 175.542 176.870 0.226 0.000 0.987 94 L CA -0.766 54.203 54.840 0.214 0.000 0.828 94 L CB 1.610 43.736 42.059 0.111 0.000 1.249 94 L HN 0.617 nan 8.230 nan 0.000 0.409 95 L N 3.351 124.712 121.223 0.229 0.000 2.309 95 L HA 0.682 5.022 4.340 0.000 0.000 0.282 95 L C 0.173 177.146 176.870 0.172 0.000 1.036 95 L CA -0.124 54.851 54.840 0.225 0.000 0.806 95 L CB 1.734 43.890 42.059 0.162 0.000 1.220 95 L HN 0.612 nan 8.230 nan 0.000 0.429 96 A N 3.674 126.615 122.820 0.201 0.000 2.323 96 A HA 0.755 5.075 4.320 0.000 0.000 0.305 96 A C -0.913 176.720 177.584 0.083 0.000 1.275 96 A CA -0.476 51.628 52.037 0.111 0.000 0.804 96 A CB 0.777 19.836 19.000 0.099 0.000 1.152 96 A HN 0.406 nan 8.150 nan 0.000 0.487 97 V N 1.492 121.423 119.914 0.028 0.000 2.581 97 V HA 0.902 5.022 4.120 0.000 0.000 0.303 97 V C 0.371 176.486 176.094 0.035 0.000 1.041 97 V CA 0.232 62.536 62.300 0.007 0.000 0.907 97 V CB 1.658 33.432 31.823 -0.081 0.000 0.994 97 V HN 1.354 nan 8.190 nan 0.000 0.442 98 A N 3.270 126.118 122.820 0.047 0.000 2.602 98 A HA 0.955 5.275 4.320 0.000 0.000 0.290 98 A C -1.307 176.295 177.584 0.028 0.000 1.114 98 A CA -0.201 51.856 52.037 0.033 0.000 0.683 98 A CB 2.190 21.208 19.000 0.030 0.000 1.281 98 A HN 0.902 nan 8.150 nan 0.000 0.416 99 D N -1.070 119.323 120.400 -0.011 0.000 4.052 99 D HA 0.088 4.728 4.640 0.000 0.000 0.347 99 D C 0.491 176.698 176.300 -0.155 0.000 1.574 99 D CA 0.289 54.265 54.000 -0.040 0.000 0.972 99 D CB -0.209 40.569 40.800 -0.036 0.000 1.472 99 D HN 0.467 nan 8.370 nan 0.000 0.623 100 E N -0.585 119.462 120.200 -0.255 0.000 2.216 100 E HA -0.056 4.294 4.350 0.000 0.000 0.192 100 E C 1.526 177.784 176.600 -0.571 0.000 0.988 100 E CA 1.665 57.692 56.400 -0.622 0.000 0.834 100 E CB -0.010 29.406 29.700 -0.474 0.000 0.772 100 E HN 0.503 nan 8.360 nan 0.000 0.479 101 T N -1.871 112.501 114.554 -0.302 0.000 2.901 101 T HA 0.384 4.734 4.350 0.000 0.000 0.252 101 T C 0.611 175.221 174.700 -0.150 0.000 1.035 101 T CA 0.309 62.279 62.100 -0.217 0.000 1.142 101 T CB 0.393 69.143 68.868 -0.197 0.000 0.869 101 T HN 0.200 nan 8.240 nan 0.000 0.442 102 A N 0.677 123.427 122.820 -0.117 0.000 2.567 102 A HA 0.621 4.941 4.320 0.000 0.000 0.291 102 A C -0.976 176.591 177.584 -0.028 0.000 1.048 102 A CA -0.528 51.475 52.037 -0.057 0.000 0.661 102 A CB 0.753 19.731 19.000 -0.038 0.000 1.288 102 A HN 0.812 nan 8.150 nan 0.000 0.424 103 S N 0.254 115.952 115.700 -0.003 0.000 2.478 103 S HA 0.796 5.266 4.470 0.000 0.000 0.312 103 S C -0.451 174.158 174.600 0.015 0.000 1.094 103 S CA -0.535 57.673 58.200 0.012 0.000 1.081 103 S CB 0.775 63.988 63.200 0.022 0.000 1.007 103 S HN 1.887 nan 8.310 nan 0.000 0.475 104 L N 0.271 121.505 121.223 0.018 0.000 2.194 104 L HA 0.794 5.134 4.340 0.000 0.000 0.248 104 L C -0.923 175.957 176.870 0.016 0.000 1.071 104 L CA -1.246 53.603 54.840 0.016 0.000 0.901 104 L CB 0.225 42.295 42.059 0.018 0.000 1.497 104 L HN 0.486 nan 8.230 nan 0.000 0.442 105 I N 1.181 121.760 120.570 0.014 0.000 2.648 105 I HA 0.542 4.712 4.170 0.000 0.000 0.304 105 I C -0.603 175.526 176.117 0.020 0.000 1.009 105 I CA -0.434 60.879 61.300 0.020 0.000 1.114 105 I CB 1.734 39.740 38.000 0.010 0.000 1.293 105 I HN 0.535 nan 8.210 nan 0.000 0.449 106 I N 3.471 124.070 120.570 0.049 0.000 2.529 106 I HA 0.205 4.375 4.170 0.000 0.000 0.284 106 I C -0.042 176.138 176.117 0.106 0.000 1.088 106 I CA -0.325 61.026 61.300 0.085 0.000 1.062 106 I CB 2.108 40.171 38.000 0.105 0.000 1.218 106 I HN 0.623 nan 8.210 nan 0.000 0.442 107 T N 0.725 115.209 114.554 -0.116 0.000 2.949 107 T HA 0.451 4.801 4.350 0.000 0.000 0.287 107 T C 1.189 175.254 174.700 -1.058 0.000 1.034 107 T CA -0.293 61.547 62.100 -0.433 0.000 1.018 107 T CB 1.918 70.617 68.868 -0.281 0.000 1.135 107 T HN 0.607 nan 8.240 nan 0.000 0.532 108 G N 0.316 108.198 108.800 -1.530 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 0.545 174.940 174.900 -0.841 0.000 1.132 108 G CA -0.078 43.906 45.100 -1.861 0.000 0.782 108 G HN 0.723 nan 8.290 nan 0.000 0.538 109 N N 0.757 119.142 118.700 -0.524 0.000 3.209 109 N HA 0.382 5.122 4.740 0.000 0.000 0.309 109 N C 1.045 176.431 175.510 -0.207 0.000 1.384 109 N CA 0.389 53.266 53.050 -0.288 0.000 1.173 109 N CB 0.388 38.752 38.487 -0.206 0.000 1.460 109 N HN 0.136 nan 8.380 nan 0.000 0.534 110 G N 0.899 109.581 108.800 -0.196 0.000 2.410 110 G HA2 -0.300 3.660 3.960 0.000 0.000 0.286 110 G HA3 -0.300 3.660 3.960 0.000 0.000 0.286 110 G C -0.436 174.419 174.900 -0.074 0.000 0.884 110 G CA 0.516 45.562 45.100 -0.089 0.000 1.130 110 G HN 0.437 nan 8.290 nan 0.000 0.492 111 D N -1.324 119.016 120.400 -0.099 0.000 2.498 111 D HA 0.565 5.205 4.640 0.000 0.000 0.247 111 D C 0.068 176.345 176.300 -0.039 0.000 1.070 111 D CA -0.453 53.506 54.000 -0.068 0.000 0.842 111 D CB 1.897 42.643 40.800 -0.091 0.000 1.361 111 D HN 0.029 nan 8.370 nan 0.000 0.484 112 V N 3.550 123.455 119.914 -0.014 0.000 2.454 112 V HA 0.195 4.315 4.120 0.000 0.000 0.255 112 V C -0.018 176.078 176.094 0.003 0.000 1.009 112 V CA -0.724 61.579 62.300 0.004 0.000 1.149 112 V CB 0.771 32.608 31.823 0.024 0.000 1.418 112 V HN 0.394 nan 8.190 nan 0.000 0.567 113 V N 1.890 121.800 119.914 -0.006 0.000 2.673 113 V HA 0.064 4.184 4.120 0.000 0.000 0.303 113 V C 0.553 176.649 176.094 0.004 0.000 1.046 113 V CA 0.427 62.725 62.300 -0.004 0.000 1.126 113 V CB 1.156 32.972 31.823 -0.012 0.000 0.934 113 V HN 0.875 nan 8.190 nan 0.000 0.487 114 Q N 6.306 126.109 119.800 0.005 0.000 2.788 114 Q HA 0.318 4.658 4.340 0.000 0.000 0.261 114 Q C -2.195 173.809 176.000 0.007 0.000 1.029 114 Q CA -1.721 54.087 55.803 0.009 0.000 0.848 114 Q CB 1.064 29.809 28.738 0.012 0.000 1.185 114 Q HN 0.676 nan 8.270 nan 0.000 0.482 115 P HA -0.171 nan 4.420 nan 0.000 0.272 115 P C 0.350 177.654 177.300 0.007 0.000 1.210 115 P CA 0.220 63.322 63.100 0.003 0.000 0.789 115 P CB 0.985 32.687 31.700 0.003 0.000 0.849 116 E N 1.391 121.594 120.200 0.005 0.000 1.916 116 E HA -0.219 4.132 4.350 0.000 0.000 0.236 116 E C 1.303 177.910 176.600 0.012 0.000 0.885 116 E CA 1.651 58.056 56.400 0.008 0.000 1.047 116 E CB -0.698 29.006 29.700 0.006 0.000 0.795 116 E HN 0.505 nan 8.360 nan 0.000 0.601 117 N N 1.918 120.626 118.700 0.014 0.000 2.586 117 N HA -0.079 4.661 4.740 0.000 0.000 0.206 117 N C -0.649 174.875 175.510 0.023 0.000 1.377 117 N CA 0.858 53.919 53.050 0.019 0.000 0.871 117 N CB -0.092 38.407 38.487 0.019 0.000 1.107 117 N HN 0.260 nan 8.380 nan 0.000 0.462 118 D N -0.505 119.907 120.400 0.020 0.000 3.090 118 D HA -0.162 4.478 4.640 0.000 0.000 0.215 118 D C -0.637 175.677 176.300 0.022 0.000 1.140 118 D CA 0.421 54.434 54.000 0.022 0.000 0.937 118 D CB -1.115 39.703 40.800 0.030 0.000 1.108 118 D HN 0.260 nan 8.370 nan 0.000 0.420 119 L N 1.122 122.355 121.223 0.017 0.000 2.283 119 L HA 0.459 4.799 4.340 0.000 0.000 0.287 119 L C -0.317 176.559 176.870 0.009 0.000 1.073 119 L CA -0.085 54.763 54.840 0.014 0.000 0.822 119 L CB 0.427 42.493 42.059 0.011 0.000 1.186 119 L HN 0.075 nan 8.230 nan 0.000 0.436 120 I N 5.469 126.045 120.570 0.011 0.000 2.354 120 I HA 0.602 4.772 4.170 0.000 0.000 0.292 120 I C -0.036 176.083 176.117 0.004 0.000 0.989 120 I CA -0.538 60.768 61.300 0.009 0.000 1.188 120 I CB 1.665 39.675 38.000 0.017 0.000 1.342 120 I HN 0.777 nan 8.210 nan 0.000 0.457 121 A N 8.422 131.239 122.820 -0.004 0.000 2.855 121 A HA 0.584 4.904 4.320 0.000 0.000 0.313 121 A C -0.417 177.155 177.584 -0.020 0.000 1.173 121 A CA -0.472 51.558 52.037 -0.012 0.000 0.753 121 A CB 0.255 19.242 19.000 -0.021 0.000 1.200 121 A HN 0.722 nan 8.150 nan 0.000 0.442 122 I N -0.738 119.828 120.570 -0.006 0.000 3.204 122 I HA 0.970 5.140 4.170 0.000 0.000 0.313 122 I C 0.575 176.688 176.117 -0.006 0.000 1.082 122 I CA -0.325 60.972 61.300 -0.006 0.000 1.033 122 I CB 1.621 39.630 38.000 0.016 0.000 1.304 122 I HN 1.309 nan 8.210 nan 0.000 0.536 123 G N 1.611 110.409 108.800 -0.004 0.000 2.730 123 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 123 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 123 G C 0.339 175.243 174.900 0.007 0.000 1.343 123 G CA -0.027 45.076 45.100 0.005 0.000 0.826 123 G HN 1.405 nan 8.290 nan 0.000 0.582 124 S N -0.663 115.064 115.700 0.044 0.000 2.402 124 S HA 0.020 4.490 4.470 0.000 0.000 0.233 124 S C 2.336 177.001 174.600 0.109 0.000 1.030 124 S CA 2.070 60.327 58.200 0.094 0.000 1.003 124 S CB -0.219 63.103 63.200 0.203 0.000 0.813 124 S HN 2.193 nan 8.310 nan 0.000 0.477 125 G N 0.414 109.293 108.800 0.131 0.000 2.939 125 G HA2 0.405 4.365 3.960 0.000 0.000 0.210 125 G HA3 0.405 4.365 3.960 0.000 0.000 0.210 125 G C 1.228 176.123 174.900 -0.008 0.000 1.160 125 G CA 0.243 45.476 45.100 0.221 0.000 0.770 125 G HN 0.613 nan 8.290 nan 0.000 0.543 126 G N 2.198 110.959 108.800 -0.066 0.000 2.732 126 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 126 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 126 G C 0.057 174.859 174.900 -0.162 0.000 1.203 126 G CA 1.476 46.522 45.100 -0.090 0.000 0.780 126 G HN 0.391 nan 8.290 nan 0.000 0.621 127 P HA -0.165 nan 4.420 nan 0.000 0.214 127 P C 1.414 178.572 177.300 -0.236 0.000 1.163 127 P CA 1.621 64.526 63.100 -0.326 0.000 0.889 127 P CB -0.232 31.178 31.700 -0.483 0.000 0.790 128 Y N -0.037 120.271 120.300 0.014 0.000 2.114 128 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 128 Y C 2.617 178.524 175.900 0.012 0.000 1.165 128 Y CA 0.915 59.023 58.100 0.013 0.000 1.148 128 Y CB -2.056 36.413 38.460 0.014 0.000 0.972 128 Y HN -0.083 nan 8.280 nan 0.000 0.504 129 A N -0.167 122.727 122.820 0.124 0.000 1.940 129 A HA -0.289 4.031 4.320 0.000 0.000 0.219 129 A C 2.302 179.907 177.584 0.036 0.000 1.176 129 A CA 1.896 53.975 52.037 0.071 0.000 0.631 129 A CB -0.890 18.135 19.000 0.042 0.000 0.814 129 A HN 0.582 nan 8.150 nan 0.000 0.446 130 Q N -0.659 119.145 119.800 0.008 0.000 2.084 130 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 130 Q C 2.262 178.272 176.000 0.015 0.000 0.978 130 Q CA 1.517 57.319 55.803 -0.001 0.000 0.844 130 Q CB -0.342 28.381 28.738 -0.025 0.000 0.898 130 Q HN 0.623 nan 8.270 nan 0.000 0.426 131 A N 0.691 123.529 122.820 0.030 0.000 1.908 131 A HA -0.187 4.133 4.320 0.000 0.000 0.218 131 A C 2.209 179.820 177.584 0.044 0.000 1.181 131 A CA 1.923 53.986 52.037 0.044 0.000 0.627 131 A CB -0.914 18.132 19.000 0.077 0.000 0.818 131 A HN 0.554 nan 8.150 nan 0.000 0.445 132 A N -0.355 122.497 122.820 0.053 0.000 1.854 132 A HA 0.274 4.594 4.320 0.000 0.000 0.214 132 A C 2.521 180.121 177.584 0.028 0.000 1.192 132 A CA 1.850 53.913 52.037 0.043 0.000 0.611 132 A CB -1.176 17.855 19.000 0.052 0.000 0.832 132 A HN 1.155 nan 8.150 nan 0.000 0.442 133 A N -0.354 122.480 122.820 0.024 0.000 2.032 133 A HA -0.194 4.126 4.320 0.000 0.000 0.221 133 A C 2.139 179.732 177.584 0.015 0.000 1.165 133 A CA 2.265 54.311 52.037 0.015 0.000 0.645 133 A CB -0.447 18.560 19.000 0.010 0.000 0.807 133 A HN 0.495 nan 8.150 nan 0.000 0.453 134 R N -0.032 120.478 120.500 0.016 0.000 2.055 134 R HA 0.076 4.416 4.340 0.000 0.000 0.228 134 R C 2.289 178.598 176.300 0.015 0.000 1.143 134 R CA 1.891 58.000 56.100 0.015 0.000 0.945 134 R CB -1.024 29.285 30.300 0.014 0.000 0.841 134 R HN 0.332 nan 8.270 nan 0.000 0.429 135 A N 0.535 123.366 122.820 0.017 0.000 1.903 135 A HA -0.179 4.141 4.320 0.000 0.000 0.219 135 A C 2.008 179.600 177.584 0.014 0.000 1.191 135 A CA 1.793 53.840 52.037 0.016 0.000 0.638 135 A CB -0.727 18.285 19.000 0.019 0.000 0.823 135 A HN 0.306 nan 8.150 nan 0.000 0.451 136 L N -1.501 119.730 121.223 0.013 0.000 2.044 136 L HA -0.019 4.321 4.340 0.000 0.000 0.205 136 L C 2.271 179.147 176.870 0.010 0.000 1.075 136 L CA 1.397 56.244 54.840 0.011 0.000 0.747 136 L CB -1.088 40.976 42.059 0.010 0.000 0.903 136 L HN 0.400 nan 8.230 nan 0.000 0.435 137 L N -0.560 120.670 121.223 0.011 0.000 2.447 137 L HA -0.182 4.158 4.340 0.000 0.000 0.225 137 L C 1.896 178.773 176.870 0.012 0.000 1.148 137 L CA 1.672 56.519 54.840 0.012 0.000 0.808 137 L CB -0.451 41.616 42.059 0.014 0.000 0.928 137 L HN 0.389 nan 8.230 nan 0.000 0.448 138 E N -2.157 118.050 120.200 0.011 0.000 2.514 138 E HA 0.159 4.509 4.350 0.000 0.000 0.215 138 E C 0.546 177.151 176.600 0.009 0.000 0.946 138 E CA 0.087 56.493 56.400 0.010 0.000 1.038 138 E CB 0.332 30.038 29.700 0.010 0.000 1.069 138 E HN 0.549 nan 8.360 nan 0.000 0.503 139 N N 0.832 119.537 118.700 0.009 0.000 2.305 139 N HA 0.055 4.795 4.740 0.000 0.000 0.248 139 N C -0.784 174.730 175.510 0.006 0.000 1.290 139 N CA 0.129 53.183 53.050 0.007 0.000 0.873 139 N CB 1.362 39.854 38.487 0.008 0.000 1.261 139 N HN -0.001 nan 8.380 nan 0.000 0.504 140 T N -3.047 111.511 114.554 0.006 0.000 2.802 140 T HA 0.265 4.615 4.350 0.000 0.000 0.311 140 T C -0.228 174.475 174.700 0.005 0.000 1.405 140 T CA -0.652 61.451 62.100 0.005 0.000 1.016 140 T CB 2.170 71.041 68.868 0.005 0.000 1.352 140 T HN -0.246 nan 8.240 nan 0.000 0.498 141 E N 0.741 120.943 120.200 0.004 0.000 2.463 141 E HA 0.276 4.626 4.350 0.000 0.000 0.193 141 E C 0.612 177.214 176.600 0.004 0.000 1.041 141 E CA -0.223 56.180 56.400 0.005 0.000 0.879 141 E CB -0.022 29.680 29.700 0.003 0.000 0.997 141 E HN 0.582 nan 8.360 nan 0.000 0.478 142 L N 2.059 123.284 121.223 0.002 0.000 2.516 142 L HA -0.070 4.270 4.340 0.000 0.000 0.288 142 L C 1.210 178.081 176.870 0.001 0.000 1.246 142 L CA 0.200 55.039 54.840 -0.001 0.000 0.844 142 L CB 0.033 42.090 42.059 -0.003 0.000 1.106 142 L HN 0.056 nan 8.230 nan 0.000 0.509 143 S N 1.537 117.234 115.700 -0.006 0.000 2.655 143 S HA 0.372 4.842 4.470 0.000 0.000 0.265 143 S C 1.063 175.659 174.600 -0.007 0.000 1.240 143 S CA -0.276 57.922 58.200 -0.003 0.000 0.986 143 S CB 1.456 64.639 63.200 -0.029 0.000 0.985 143 S HN 0.683 nan 8.310 nan 0.000 0.562 144 A N 0.934 123.758 122.820 0.007 0.000 1.908 144 A HA -0.148 4.172 4.320 0.000 0.000 0.218 144 A C 2.296 179.868 177.584 -0.021 0.000 1.181 144 A CA 1.831 53.874 52.037 0.010 0.000 0.627 144 A CB -0.940 18.089 19.000 0.048 0.000 0.818 144 A HN 0.937 nan 8.150 nan 0.000 0.445 145 R N -0.081 120.387 120.500 -0.053 0.000 2.075 145 R HA -0.127 4.213 4.340 0.000 0.000 0.232 145 R C 1.930 178.195 176.300 -0.059 0.000 1.126 145 R CA 1.625 57.684 56.100 -0.068 0.000 0.963 145 R CB -0.308 29.932 30.300 -0.100 0.000 0.858 145 R HN 0.673 nan 8.270 nan 0.000 0.435 146 E N 0.406 120.577 120.200 -0.048 0.000 2.110 146 E HA -0.184 4.166 4.350 0.000 0.000 0.193 146 E C 2.085 178.668 176.600 -0.029 0.000 0.988 146 E CA 1.421 57.800 56.400 -0.036 0.000 0.804 146 E CB -0.112 29.572 29.700 -0.027 0.000 0.745 146 E HN 0.421 nan 8.360 nan 0.000 0.458 147 I N 1.339 121.895 120.570 -0.023 0.000 2.163 147 I HA -0.261 3.909 4.170 0.000 0.000 0.240 147 I C 2.640 178.741 176.117 -0.025 0.000 1.081 147 I CA 0.979 62.271 61.300 -0.015 0.000 1.353 147 I CB -0.369 37.629 38.000 -0.004 0.000 1.054 147 I HN 0.073 nan 8.210 nan 0.000 0.407 148 A N 0.286 123.083 122.820 -0.038 0.000 1.917 148 A HA -0.246 4.074 4.320 0.000 0.000 0.219 148 A C 2.272 179.793 177.584 -0.105 0.000 1.182 148 A CA 1.761 53.763 52.037 -0.059 0.000 0.633 148 A CB -0.548 18.415 19.000 -0.062 0.000 0.819 148 A HN 0.390 nan 8.150 nan 0.000 0.448 149 E N -0.016 120.114 120.200 -0.117 0.000 2.017 149 E HA -0.178 4.172 4.350 0.000 0.000 0.193 149 E C 2.086 178.642 176.600 -0.073 0.000 0.997 149 E CA 1.511 57.813 56.400 -0.162 0.000 0.804 149 E CB -0.327 29.312 29.700 -0.101 0.000 0.757 149 E HN 0.673 nan 8.360 nan 0.000 0.448 150 K N 0.575 120.962 120.400 -0.021 0.000 2.097 150 K HA -0.102 4.218 4.320 0.000 0.000 0.206 150 K C 2.156 178.773 176.600 0.028 0.000 1.049 150 K CA 1.160 57.458 56.287 0.018 0.000 0.933 150 K CB -0.146 32.361 32.500 0.013 0.000 0.717 150 K HN 0.045 nan 8.250 nan 0.000 0.442 151 A N 1.609 124.433 122.820 0.007 0.000 1.877 151 A HA -0.141 4.179 4.320 0.000 0.000 0.216 151 A C 2.103 179.706 177.584 0.033 0.000 1.186 151 A CA 1.107 53.157 52.037 0.022 0.000 0.620 151 A CB -0.645 18.360 19.000 0.008 0.000 0.822 151 A HN 0.266 nan 8.150 nan 0.000 0.443 152 L N -0.771 120.447 121.223 -0.009 0.000 2.131 152 L HA -0.178 4.162 4.340 0.000 0.000 0.210 152 L C 1.706 178.642 176.870 0.109 0.000 1.092 152 L CA 1.755 56.594 54.840 -0.000 0.000 0.759 152 L CB -0.380 41.575 42.059 -0.174 0.000 0.903 152 L HN 0.340 nan 8.230 nan 0.000 0.435 153 D N -0.074 120.421 120.400 0.158 0.000 2.149 153 D HA -0.121 4.519 4.640 0.000 0.000 0.201 153 D C 2.229 178.660 176.300 0.219 0.000 0.972 153 D CA 1.089 55.265 54.000 0.293 0.000 0.835 153 D CB 0.071 41.041 40.800 0.283 0.000 0.966 153 D HN 0.345 nan 8.370 nan 0.000 0.476 154 I N 0.886 121.536 120.570 0.133 0.000 2.252 154 I HA -0.225 3.945 4.170 0.000 0.000 0.245 154 I C 2.384 178.551 176.117 0.085 0.000 1.102 154 I CA 0.836 62.196 61.300 0.100 0.000 1.385 154 I CB -0.111 37.933 38.000 0.074 0.000 1.064 154 I HN -0.080 nan 8.210 nan 0.000 0.414 155 A N 0.779 123.657 122.820 0.098 0.000 1.902 155 A HA -0.144 4.176 4.320 0.000 0.000 0.217 155 A C 2.386 179.995 177.584 0.042 0.000 1.181 155 A CA 1.902 54.011 52.037 0.121 0.000 0.623 155 A CB -1.359 17.723 19.000 0.138 0.000 0.818 155 A HN 0.465 nan 8.150 nan 0.000 0.443 156 G N -0.947 107.835 108.800 -0.031 0.000 2.534 156 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 156 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 156 G C 0.949 175.792 174.900 -0.094 0.000 1.128 156 G CA 1.031 45.992 45.100 -0.232 0.000 0.784 156 G HN 0.461 nan 8.290 nan 0.000 0.542 157 D N 0.047 120.496 120.400 0.081 0.000 2.271 157 D HA 0.093 4.733 4.640 0.000 0.000 0.206 157 D C 2.352 178.636 176.300 -0.027 0.000 0.967 157 D CA 0.200 54.266 54.000 0.110 0.000 0.867 157 D CB 0.391 41.261 40.800 0.117 0.000 0.960 157 D HN 0.379 nan 8.370 nan 0.000 0.509 158 I N -0.089 120.415 120.570 -0.109 0.000 2.685 158 I HA -0.010 4.160 4.170 0.000 0.000 0.251 158 I C 1.125 177.060 176.117 -0.303 0.000 1.102 158 I CA 0.020 61.157 61.300 -0.272 0.000 1.442 158 I CB 0.413 38.117 38.000 -0.494 0.000 1.194 158 I HN -0.060 nan 8.210 nan 0.000 0.448 159 C N 2.978 122.151 119.300 -0.212 0.000 2.629 159 C HA 0.103 4.563 4.460 0.000 0.000 0.410 159 C C 2.014 176.936 174.990 -0.114 0.000 1.339 159 C CA -0.547 58.425 59.018 -0.078 0.000 1.810 159 C CB -0.240 27.581 27.740 0.134 0.000 2.549 159 C HN 0.326 nan 8.230 nan 0.000 0.589 160 I N 4.962 125.397 120.570 -0.226 0.000 2.676 160 I HA -0.037 4.133 4.170 0.000 0.000 0.259 160 I C 1.077 176.958 176.117 -0.393 0.000 1.194 160 I CA 1.590 62.669 61.300 -0.369 0.000 1.473 160 I CB -0.779 36.883 38.000 -0.565 0.000 1.096 160 I HN 0.762 nan 8.210 nan 0.000 0.443 161 Y N -0.070 120.242 120.300 0.019 0.000 2.458 161 Y HA 0.212 4.762 4.550 0.000 0.000 0.256 161 Y C 0.867 176.769 175.900 0.004 0.000 1.159 161 Y CA -0.346 57.763 58.100 0.014 0.000 1.261 161 Y CB -0.066 38.409 38.460 0.025 0.000 1.119 161 Y HN -0.132 nan 8.280 nan 0.000 0.524 162 T N 1.858 116.463 114.554 0.086 0.000 2.829 162 T HA 0.370 4.720 4.350 0.000 0.000 0.280 162 T C -0.251 174.404 174.700 -0.076 0.000 0.999 162 T CA -0.831 61.285 62.100 0.027 0.000 0.983 162 T CB 1.249 70.138 68.868 0.035 0.000 0.968 162 T HN 0.267 nan 8.240 nan 0.000 0.446 163 N N 0.610 119.253 118.700 -0.094 0.000 2.906 163 N HA 0.326 5.066 4.740 0.000 0.000 0.327 163 N C -0.272 175.019 175.510 -0.364 0.000 1.344 163 N CA -0.769 52.176 53.050 -0.175 0.000 0.823 163 N CB 0.213 38.697 38.487 -0.006 0.000 1.351 163 N HN 0.520 nan 8.380 nan 0.000 0.604 164 H N -2.038 117.000 119.070 -0.052 0.000 2.505 164 H HA 0.305 4.861 4.556 0.000 0.000 0.289 164 H C -0.983 174.069 175.328 -0.461 0.000 1.052 164 H CA -0.589 55.303 56.048 -0.261 0.000 1.156 164 H CB -0.464 29.192 29.762 -0.177 0.000 1.507 164 H HN 0.395 nan 8.280 nan 0.000 0.548 165 F N 2.502 122.297 119.950 -0.259 0.000 2.427 165 F HA 0.253 4.780 4.527 0.000 0.000 0.352 165 F C -0.146 175.551 175.800 -0.172 0.000 1.100 165 F CA -0.480 57.410 58.000 -0.183 0.000 1.191 165 F CB 0.337 39.299 39.000 -0.064 0.000 1.128 165 F HN 0.169 nan 8.300 nan 0.000 0.533 166 H N 2.768 121.507 119.070 -0.552 0.000 2.737 166 H HA 0.592 5.148 4.556 0.000 0.000 0.358 166 H C -0.817 174.331 175.328 -0.301 0.000 1.187 166 H CA -1.344 54.546 56.048 -0.263 0.000 1.221 166 H CB 2.014 31.674 29.762 -0.170 0.000 1.799 166 H HN 0.510 nan 8.280 nan 0.000 0.568 167 T N 2.063 116.660 114.554 0.071 0.000 3.483 167 T HA 0.408 4.758 4.350 0.000 0.000 0.329 167 T C -0.196 174.518 174.700 0.024 0.000 1.014 167 T CA -0.506 61.627 62.100 0.055 0.000 1.056 167 T CB 0.628 69.587 68.868 0.153 0.000 1.090 167 T HN 0.316 nan 8.240 nan 0.000 0.460 168 I N 1.985 122.554 120.570 -0.003 0.000 2.797 168 I HA 0.667 4.837 4.170 0.000 0.000 0.307 168 I C -0.453 175.662 176.117 -0.004 0.000 1.033 168 I CA -1.068 60.221 61.300 -0.018 0.000 1.071 168 I CB 2.044 40.017 38.000 -0.045 0.000 1.255 168 I HN 0.349 nan 8.210 nan 0.000 0.445 169 E N 3.472 123.671 120.200 -0.002 0.000 2.302 169 E HA 0.331 4.681 4.350 0.000 0.000 0.263 169 E C -1.259 175.349 176.600 0.013 0.000 0.897 169 E CA -0.393 56.011 56.400 0.007 0.000 0.809 169 E CB 2.462 32.169 29.700 0.010 0.000 1.270 169 E HN 0.553 nan 8.360 nan 0.000 0.410 170 E N 1.922 122.130 120.200 0.014 0.000 2.267 170 E HA 0.649 4.999 4.350 0.000 0.000 0.258 170 E C -1.085 175.560 176.600 0.075 0.000 1.074 170 E CA -0.857 55.562 56.400 0.032 0.000 0.915 170 E CB 1.145 30.838 29.700 -0.010 0.000 1.186 170 E HN 0.161 nan 8.360 nan 0.000 0.439 171 L N 0.655 121.962 121.223 0.139 0.000 2.513 171 L HA 0.391 4.731 4.340 0.000 0.000 0.261 171 L C -1.657 175.389 176.870 0.292 0.000 0.945 171 L CA -0.126 54.827 54.840 0.189 0.000 0.848 171 L CB 2.346 44.517 42.059 0.186 0.000 1.334 171 L HN 0.416 nan 8.230 nan 0.000 0.407 172 S N 3.343 119.188 115.700 0.242 0.000 2.502 172 S HA 0.845 5.315 4.470 0.000 0.000 0.304 172 S C -1.301 173.356 174.600 0.095 0.000 1.097 172 S CA -0.461 57.811 58.200 0.119 0.000 1.045 172 S CB 1.332 64.625 63.200 0.155 0.000 1.019 172 S HN 0.570 nan 8.310 nan 0.000 0.481 173 Y N 0.060 120.308 120.300 -0.086 0.000 2.896 173 Y HA 0.644 5.194 4.550 0.000 0.000 0.317 173 Y C -0.281 175.569 175.900 -0.084 0.000 1.444 173 Y CA -1.600 56.464 58.100 -0.061 0.000 1.084 173 Y CB 0.142 38.581 38.460 -0.034 0.000 1.382 173 Y HN 0.182 nan 8.280 nan 0.000 0.471 174 K N 0.000 120.496 120.400 0.159 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.322 56.287 0.058 0.000 0.838 174 K CB 0.000 32.561 32.500 0.102 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543