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 1o7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEKVGNLKP NMESVNVTVR VLEASEARQI QTKNGVRTIS EAIVGDETGR DATA SEQUENCE VKLTLWGKHA GSIKEGQVVK IENAWTTAFK GQVQLNAGSK TKIAEASEDG DATA SEQUENCE FPESSQIPEN TPTA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N 0.789 121.005 120.200 0.026 0.000 2.214 2 E HA 0.626 4.976 4.350 -0.001 0.000 0.274 2 E C -1.515 175.104 176.600 0.031 0.000 0.977 2 E CA -0.536 55.883 56.400 0.030 0.000 0.827 2 E CB 1.846 31.567 29.700 0.035 0.000 1.130 2 E HN 0.506 nan 8.360 nan 0.000 0.394 3 E N 1.192 121.412 120.200 0.033 0.000 2.235 3 E HA 0.368 4.718 4.350 -0.001 0.000 0.265 3 E C -0.700 175.922 176.600 0.038 0.000 0.940 3 E CA -0.944 55.476 56.400 0.032 0.000 0.819 3 E CB 1.063 30.781 29.700 0.031 0.000 1.206 3 E HN 0.069 nan 8.360 nan 0.000 0.409 4 K N 1.045 121.465 120.400 0.034 0.000 2.098 4 K HA 0.245 4.565 4.320 -0.001 0.000 0.258 4 K C 0.744 177.364 176.600 0.033 0.000 0.973 4 K CA -0.404 55.905 56.287 0.036 0.000 0.898 4 K CB 1.521 34.036 32.500 0.024 0.000 1.057 4 K HN 0.277 nan 8.250 nan 0.000 0.447 5 V N 1.575 121.512 119.914 0.038 0.000 2.287 5 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 5 V C 2.186 178.294 176.094 0.024 0.000 1.053 5 V CA 2.539 64.858 62.300 0.032 0.000 1.027 5 V CB -0.758 31.088 31.823 0.037 0.000 0.646 5 V HN 1.024 nan 8.190 nan 0.000 0.447 6 G N 0.072 108.884 108.800 0.020 0.000 2.479 6 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 6 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 6 G C 1.245 176.154 174.900 0.016 0.000 1.115 6 G CA 0.793 45.901 45.100 0.015 0.000 0.757 6 G HN 0.545 nan 8.290 nan 0.000 0.560 7 N N -0.058 118.653 118.700 0.018 0.000 2.336 7 N HA 0.147 4.886 4.740 -0.001 0.000 0.189 7 N C 0.606 176.129 175.510 0.022 0.000 1.113 7 N CA -0.091 52.969 53.050 0.018 0.000 0.858 7 N CB 0.287 38.785 38.487 0.018 0.000 0.970 7 N HN 0.264 nan 8.380 nan 0.000 0.471 8 L N 1.155 122.393 121.223 0.025 0.000 2.456 8 L HA 0.097 4.437 4.340 -0.001 0.000 0.272 8 L C 0.766 177.655 176.870 0.032 0.000 1.189 8 L CA 0.283 55.141 54.840 0.029 0.000 0.846 8 L CB 0.496 42.573 42.059 0.029 0.000 1.111 8 L HN -0.198 nan 8.230 nan 0.000 0.475 9 K N 3.113 123.535 120.400 0.037 0.000 2.238 9 K HA 0.555 4.874 4.320 -0.001 0.000 0.239 9 K C -2.431 174.201 176.600 0.053 0.000 0.987 9 K CA -1.858 54.453 56.287 0.040 0.000 0.857 9 K CB 1.643 34.165 32.500 0.036 0.000 1.154 9 K HN 0.247 nan 8.250 nan 0.000 0.439 10 P HA 0.097 nan 4.420 nan 0.000 0.274 10 P C -0.493 176.856 177.300 0.081 0.000 1.237 10 P CA -0.062 63.085 63.100 0.077 0.000 0.793 10 P CB 0.299 32.044 31.700 0.076 0.000 0.977 11 N N -1.509 117.255 118.700 0.108 0.000 2.776 11 N HA -0.142 4.598 4.740 -0.001 0.000 0.249 11 N C -0.284 175.280 175.510 0.089 0.000 1.111 11 N CA 0.931 54.043 53.050 0.103 0.000 0.711 11 N CB -1.892 36.638 38.487 0.072 0.000 1.065 11 N HN 0.553 nan 8.380 nan 0.000 0.556 12 M N 0.573 120.236 119.600 0.105 0.000 2.274 12 M HA 0.231 4.711 4.480 -0.001 0.000 0.344 12 M C 0.700 177.079 176.300 0.131 0.000 1.161 12 M CA 0.189 55.546 55.300 0.095 0.000 1.126 12 M CB 1.228 33.877 32.600 0.082 0.000 1.522 12 M HN -0.037 nan 8.290 nan 0.000 0.461 13 E N 0.197 120.454 120.200 0.095 0.000 2.249 13 E HA 0.453 4.802 4.350 -0.001 0.000 0.263 13 E C -0.318 176.336 176.600 0.089 0.000 0.950 13 E CA -0.726 55.735 56.400 0.102 0.000 0.827 13 E CB 1.571 31.292 29.700 0.035 0.000 1.220 13 E HN 0.729 nan 8.360 nan 0.000 0.411 14 S N -0.404 115.354 115.700 0.098 0.000 3.749 14 S HA -0.131 4.339 4.470 -0.001 0.000 0.348 14 S C -0.223 174.417 174.600 0.068 0.000 1.045 14 S CA 0.012 58.255 58.200 0.073 0.000 1.051 14 S CB -1.345 61.882 63.200 0.046 0.000 0.898 14 S HN 0.333 nan 8.310 nan 0.000 0.472 15 V N 2.616 122.579 119.914 0.081 0.000 2.461 15 V HA 0.351 4.470 4.120 -0.001 0.000 0.275 15 V C 0.407 176.524 176.094 0.039 0.000 1.047 15 V CA -0.483 61.851 62.300 0.057 0.000 0.955 15 V CB 1.191 33.048 31.823 0.057 0.000 0.988 15 V HN 0.481 nan 8.190 nan 0.000 0.471 16 N N 4.208 122.927 118.700 0.031 0.000 2.399 16 N HA 0.650 5.389 4.740 -0.001 0.000 0.280 16 N C -0.859 174.664 175.510 0.022 0.000 1.008 16 N CA -0.260 52.804 53.050 0.023 0.000 0.894 16 N CB 2.448 40.951 38.487 0.026 0.000 1.273 16 N HN 0.560 nan 8.380 nan 0.000 0.486 17 V N -0.983 118.938 119.914 0.012 0.000 3.049 17 V HA 0.720 4.839 4.120 -0.001 0.000 0.309 17 V C -0.323 175.773 176.094 0.004 0.000 1.148 17 V CA -0.644 61.668 62.300 0.020 0.000 0.990 17 V CB 1.997 33.831 31.823 0.018 0.000 1.039 17 V HN 0.456 nan 8.190 nan 0.000 0.430 18 T N 2.936 117.505 114.554 0.025 0.000 2.807 18 T HA 0.802 5.152 4.350 -0.001 0.000 0.279 18 T C -0.380 174.287 174.700 -0.055 0.000 0.993 18 T CA -0.332 61.737 62.100 -0.052 0.000 0.970 18 T CB 1.318 70.163 68.868 -0.038 0.000 0.950 18 T HN 1.598 nan 8.240 nan 0.000 0.441 19 V N 1.051 120.828 119.914 -0.228 0.000 3.049 19 V HA 0.848 4.968 4.120 -0.001 0.000 0.309 19 V C -0.795 175.130 176.094 -0.282 0.000 1.148 19 V CA -1.558 60.673 62.300 -0.115 0.000 0.990 19 V CB 2.119 33.931 31.823 -0.018 0.000 1.039 19 V HN 0.680 nan 8.190 nan 0.000 0.430 20 R N 1.789 122.276 120.500 -0.021 0.000 2.349 20 R HA 0.678 5.018 4.340 -0.001 0.000 0.299 20 R C -0.928 175.375 176.300 0.006 0.000 1.027 20 R CA -0.371 55.732 56.100 0.005 0.000 0.958 20 R CB 1.386 31.817 30.300 0.218 0.000 1.047 20 R HN 0.779 nan 8.270 nan 0.000 0.468 21 V N 7.722 127.622 119.914 -0.023 0.000 2.389 21 V HA 0.100 4.219 4.120 -0.001 0.000 0.264 21 V C 1.110 177.203 176.094 -0.001 0.000 1.049 21 V CA -0.098 62.190 62.300 -0.019 0.000 0.932 21 V CB 0.806 32.608 31.823 -0.034 0.000 1.011 21 V HN 0.792 nan 8.190 nan 0.000 0.475 22 L N 2.500 123.725 121.223 0.004 0.000 2.249 22 L HA 0.305 4.645 4.340 -0.001 0.000 0.207 22 L C 1.056 177.925 176.870 -0.001 0.000 1.090 22 L CA 0.999 55.844 54.840 0.008 0.000 0.802 22 L CB 0.186 42.253 42.059 0.012 0.000 0.947 22 L HN 0.664 nan 8.230 nan 0.000 0.453 23 E N 0.020 120.214 120.200 -0.010 0.000 2.375 23 E HA 0.577 4.926 4.350 -0.001 0.000 0.280 23 E C -2.045 174.540 176.600 -0.024 0.000 0.972 23 E CA -0.474 55.918 56.400 -0.014 0.000 0.782 23 E CB 2.526 32.219 29.700 -0.013 0.000 1.229 23 E HN -0.092 nan 8.360 nan 0.000 0.439 24 A N 2.421 125.226 122.820 -0.026 0.000 2.402 24 A HA 0.614 4.933 4.320 -0.001 0.000 0.291 24 A C -0.835 176.729 177.584 -0.034 0.000 1.051 24 A CA -0.543 51.473 52.037 -0.035 0.000 0.716 24 A CB 1.361 20.341 19.000 -0.033 0.000 1.223 24 A HN 0.377 nan 8.150 nan 0.000 0.425 25 S N 1.478 117.153 115.700 -0.042 0.000 2.632 25 S HA 0.366 4.835 4.470 -0.001 0.000 0.271 25 S C 0.084 174.658 174.600 -0.043 0.000 1.260 25 S CA -0.650 57.526 58.200 -0.040 0.000 1.010 25 S CB 0.662 63.836 63.200 -0.044 0.000 0.965 25 S HN 0.721 nan 8.310 nan 0.000 0.534 26 E N 1.393 121.572 120.200 -0.035 0.000 2.415 26 E HA 0.210 4.559 4.350 -0.001 0.000 0.262 26 E C 0.283 176.857 176.600 -0.044 0.000 1.038 26 E CA -0.143 56.237 56.400 -0.034 0.000 0.921 26 E CB 0.474 30.159 29.700 -0.025 0.000 0.950 26 E HN 0.689 nan 8.360 nan 0.000 0.438 27 A N 3.675 126.469 122.820 -0.043 0.000 2.520 27 A HA 0.205 4.524 4.320 -0.001 0.000 0.235 27 A C 0.516 178.074 177.584 -0.043 0.000 1.065 27 A CA 0.403 52.410 52.037 -0.050 0.000 0.764 27 A CB 0.079 19.056 19.000 -0.038 0.000 1.002 27 A HN 0.697 nan 8.150 nan 0.000 0.502 28 R N 0.769 121.237 120.500 -0.053 0.000 2.734 28 R HA 0.560 4.899 4.340 -0.001 0.000 0.271 28 R C -1.258 175.019 176.300 -0.038 0.000 1.021 28 R CA -0.844 55.232 56.100 -0.041 0.000 0.893 28 R CB 0.995 31.269 30.300 -0.042 0.000 1.244 28 R HN 0.638 nan 8.270 nan 0.000 0.464 29 Q N 0.967 120.755 119.800 -0.019 0.000 2.241 29 Q HA 0.466 4.806 4.340 -0.001 0.000 0.254 29 Q C -0.863 175.138 176.000 0.000 0.000 0.917 29 Q CA -0.696 55.105 55.803 -0.003 0.000 0.919 29 Q CB 2.112 30.855 28.738 0.007 0.000 1.237 29 Q HN 0.504 nan 8.270 nan 0.000 0.434 30 I N 1.545 122.126 120.570 0.017 0.000 2.569 30 I HA 0.202 4.372 4.170 -0.001 0.000 0.296 30 I C -0.591 175.563 176.117 0.061 0.000 1.028 30 I CA -0.690 60.631 61.300 0.034 0.000 1.082 30 I CB 1.915 39.932 38.000 0.028 0.000 1.264 30 I HN 0.601 nan 8.210 nan 0.000 0.429 31 Q N 4.367 124.202 119.800 0.058 0.000 2.337 31 Q HA 0.262 4.602 4.340 -0.001 0.000 0.270 31 Q C -0.536 175.510 176.000 0.077 0.000 1.002 31 Q CA 0.157 55.996 55.803 0.060 0.000 0.888 31 Q CB 0.841 29.608 28.738 0.050 0.000 1.222 31 Q HN 0.742 nan 8.270 nan 0.000 0.400 32 T N -0.548 114.046 114.554 0.067 0.000 2.831 32 T HA 0.377 4.726 4.350 -0.001 0.000 0.287 32 T C 0.404 175.129 174.700 0.041 0.000 1.070 32 T CA -0.868 61.270 62.100 0.064 0.000 1.010 32 T CB 1.097 70.006 68.868 0.068 0.000 1.264 32 T HN 0.634 nan 8.240 nan 0.000 0.532 33 K N 0.182 120.599 120.400 0.029 0.000 2.362 33 K HA 0.073 4.392 4.320 -0.001 0.000 0.200 33 K C 1.121 177.730 176.600 0.015 0.000 1.046 33 K CA 0.742 57.039 56.287 0.018 0.000 0.952 33 K CB -0.043 32.462 32.500 0.008 0.000 0.753 33 K HN 0.424 nan 8.250 nan 0.000 0.466 34 N N -0.890 117.821 118.700 0.018 0.000 2.184 34 N HA 0.075 4.815 4.740 -0.001 0.000 0.206 34 N C 0.680 176.203 175.510 0.021 0.000 1.151 34 N CA 0.668 53.727 53.050 0.015 0.000 0.878 34 N CB 1.911 40.404 38.487 0.011 0.000 1.014 34 N HN 0.284 nan 8.380 nan 0.000 0.512 35 G N 0.289 109.105 108.800 0.028 0.000 1.884 35 G HA2 0.003 3.962 3.960 -0.001 0.000 0.053 35 G HA3 0.003 3.962 3.960 -0.001 0.000 0.053 35 G C -1.578 173.346 174.900 0.039 0.000 0.780 35 G CA 0.090 45.208 45.100 0.029 0.000 1.118 35 G HN 0.100 nan 8.290 nan 0.000 0.344 36 V N 1.263 121.203 119.914 0.043 0.000 2.888 36 V HA 0.873 4.993 4.120 -0.001 0.000 0.309 36 V C -1.017 175.116 176.094 0.066 0.000 1.114 36 V CA -0.658 61.673 62.300 0.051 0.000 0.940 36 V CB 1.938 33.783 31.823 0.037 0.000 1.021 36 V HN 0.795 nan 8.190 nan 0.000 0.426 37 R N 2.473 123.027 120.500 0.089 0.000 2.807 37 R HA 0.709 5.049 4.340 -0.001 0.000 0.276 37 R C -1.084 175.265 176.300 0.081 0.000 0.979 37 R CA -0.716 55.455 56.100 0.117 0.000 0.928 37 R CB 2.449 32.880 30.300 0.217 0.000 1.191 37 R HN 0.704 nan 8.270 nan 0.000 0.471 38 T N 3.364 117.960 114.554 0.070 0.000 2.767 38 T HA 0.507 4.856 4.350 -0.001 0.000 0.284 38 T C -0.000 174.694 174.700 -0.009 0.000 0.973 38 T CA -0.524 61.588 62.100 0.020 0.000 0.996 38 T CB 0.436 69.314 68.868 0.017 0.000 0.927 38 T HN 0.475 nan 8.240 nan 0.000 0.456 39 I N -0.005 120.506 120.570 -0.098 0.000 3.239 39 I HA 0.937 5.107 4.170 -0.001 0.000 0.314 39 I C -0.394 175.611 176.117 -0.187 0.000 1.126 39 I CA -1.102 60.064 61.300 -0.224 0.000 0.973 39 I CB 2.531 40.235 38.000 -0.493 0.000 1.252 39 I HN 0.622 nan 8.210 nan 0.000 0.463 40 S N 0.522 116.089 115.700 -0.222 0.000 2.627 40 S HA 0.654 5.123 4.470 -0.001 0.000 0.283 40 S C -1.122 173.349 174.600 -0.216 0.000 1.127 40 S CA -0.780 57.317 58.200 -0.173 0.000 0.863 40 S CB 2.106 65.242 63.200 -0.107 0.000 1.121 40 S HN 0.807 nan 8.310 nan 0.000 0.479 41 E N -0.230 119.873 120.200 -0.162 0.000 2.277 41 E HA 0.774 5.123 4.350 -0.001 0.000 0.266 41 E C -0.827 175.711 176.600 -0.103 0.000 0.901 41 E CA -1.248 55.060 56.400 -0.153 0.000 0.782 41 E CB 2.278 31.896 29.700 -0.136 0.000 1.228 41 E HN 0.935 nan 8.360 nan 0.000 0.424 42 A N 1.998 124.760 122.820 -0.095 0.000 2.566 42 A HA 0.690 5.009 4.320 -0.001 0.000 0.292 42 A C -1.306 176.246 177.584 -0.053 0.000 1.112 42 A CA -0.669 51.328 52.037 -0.066 0.000 0.707 42 A CB 1.053 20.013 19.000 -0.066 0.000 1.302 42 A HN 0.531 nan 8.150 nan 0.000 0.409 43 I N 1.522 122.072 120.570 -0.034 0.000 2.378 43 I HA 0.545 4.715 4.170 -0.001 0.000 0.291 43 I C -0.357 175.751 176.117 -0.015 0.000 0.992 43 I CA -0.905 60.383 61.300 -0.021 0.000 1.154 43 I CB 1.596 39.590 38.000 -0.010 0.000 1.315 43 I HN 0.581 nan 8.210 nan 0.000 0.448 44 V N 2.542 122.449 119.914 -0.011 0.000 3.040 44 V HA 1.098 5.218 4.120 -0.001 0.000 0.312 44 V C -0.254 175.855 176.094 0.025 0.000 1.115 44 V CA -0.339 61.961 62.300 -0.000 0.000 0.998 44 V CB 1.687 33.497 31.823 -0.022 0.000 1.042 44 V HN 0.894 nan 8.190 nan 0.000 0.433 45 G N 1.838 110.675 108.800 0.062 0.000 2.550 45 G HA2 0.731 4.690 3.960 -0.001 0.000 0.293 45 G HA3 0.731 4.690 3.960 -0.001 0.000 0.293 45 G C -2.031 172.973 174.900 0.173 0.000 1.402 45 G CA 0.084 45.236 45.100 0.086 0.000 0.784 45 G HN 1.309 nan 8.290 nan 0.000 0.482 46 D N -2.653 117.822 120.400 0.124 0.000 2.798 46 D HA 0.319 4.958 4.640 -0.001 0.000 0.308 46 D C 1.103 177.387 176.300 -0.027 0.000 1.187 46 D CA -0.203 53.852 54.000 0.091 0.000 1.033 46 D CB 0.388 41.270 40.800 0.137 0.000 1.445 46 D HN 0.456 nan 8.370 nan 0.000 0.550 47 E N -0.415 119.714 120.200 -0.118 0.000 2.401 47 E HA -0.169 4.180 4.350 -0.001 0.000 0.199 47 E C 1.010 177.581 176.600 -0.048 0.000 1.023 47 E CA 1.789 58.130 56.400 -0.099 0.000 0.859 47 E CB -0.773 28.845 29.700 -0.137 0.000 0.780 47 E HN 0.584 nan 8.360 nan 0.000 0.523 48 T N -3.432 111.107 114.554 -0.026 0.000 3.040 48 T HA 0.495 4.844 4.350 -0.001 0.000 0.250 48 T C 0.768 175.467 174.700 -0.000 0.000 1.058 48 T CA 0.215 62.308 62.100 -0.011 0.000 0.988 48 T CB 0.727 69.593 68.868 -0.004 0.000 0.993 48 T HN 0.388 nan 8.240 nan 0.000 0.519 49 G N 1.165 109.969 108.800 0.006 0.000 2.359 49 G HA2 0.439 4.399 3.960 -0.001 0.000 0.293 49 G HA3 0.439 4.399 3.960 -0.001 0.000 0.293 49 G C -1.868 173.045 174.900 0.021 0.000 1.300 49 G CA -0.792 44.315 45.100 0.011 0.000 0.888 49 G HN 0.649 nan 8.290 nan 0.000 0.541 50 R N -1.757 118.754 120.500 0.018 0.000 2.808 50 R HA 0.906 5.246 4.340 -0.001 0.000 0.272 50 R C -1.762 174.547 176.300 0.015 0.000 0.995 50 R CA -1.010 55.101 56.100 0.019 0.000 0.917 50 R CB 2.331 32.641 30.300 0.017 0.000 1.217 50 R HN 1.364 nan 8.270 nan 0.000 0.471 51 V N 0.791 120.712 119.914 0.010 0.000 3.120 51 V HA 0.383 4.503 4.120 -0.001 0.000 0.303 51 V C -1.355 174.736 176.094 -0.005 0.000 1.238 51 V CA -1.078 61.226 62.300 0.006 0.000 1.008 51 V CB 2.810 34.636 31.823 0.005 0.000 1.064 51 V HN 0.783 nan 8.190 nan 0.000 0.434 52 K N 3.801 124.200 120.400 -0.002 0.000 2.249 52 K HA 0.493 4.813 4.320 -0.001 0.000 0.280 52 K C -1.006 175.561 176.600 -0.055 0.000 1.033 52 K CA -0.459 55.817 56.287 -0.019 0.000 0.946 52 K CB 1.671 34.175 32.500 0.007 0.000 1.005 52 K HN 0.423 nan 8.250 nan 0.000 0.469 53 L N 1.660 122.829 121.223 -0.090 0.000 2.333 53 L HA 0.298 4.638 4.340 -0.001 0.000 0.280 53 L C -0.803 175.945 176.870 -0.202 0.000 1.004 53 L CA 0.020 54.775 54.840 -0.142 0.000 0.820 53 L CB 1.949 43.932 42.059 -0.128 0.000 1.247 53 L HN 0.487 nan 8.230 nan 0.000 0.416 54 T N 6.569 120.953 114.554 -0.285 0.000 2.744 54 T HA 0.489 4.838 4.350 -0.001 0.000 0.291 54 T C -0.059 174.350 174.700 -0.485 0.000 0.957 54 T CA -0.174 61.653 62.100 -0.455 0.000 1.002 54 T CB 0.400 68.901 68.868 -0.611 0.000 0.919 54 T HN 0.440 nan 8.240 nan 0.000 0.468 55 L N 4.094 125.066 121.223 -0.420 0.000 2.259 55 L HA 0.419 4.758 4.340 -0.001 0.000 0.288 55 L C -0.424 176.289 176.870 -0.262 0.000 1.051 55 L CA -0.834 53.859 54.840 -0.245 0.000 0.824 55 L CB 0.376 42.367 42.059 -0.113 0.000 1.206 55 L HN 0.619 nan 8.230 nan 0.000 0.429 56 W N 2.392 123.691 121.300 -0.002 0.000 2.283 56 W HA 0.513 5.173 4.660 -0.001 0.000 0.341 56 W C 1.466 178.056 176.519 0.118 0.000 1.206 56 W CA 1.008 58.389 57.345 0.059 0.000 1.294 56 W CB 0.678 30.197 29.460 0.100 0.000 1.154 56 W HN 0.762 nan 8.180 nan 0.000 0.613 57 G N 1.977 110.986 108.800 0.349 0.000 2.699 57 G HA2 -0.496 3.464 3.960 -0.001 0.000 0.351 57 G HA3 -0.496 3.464 3.960 -0.001 0.000 0.351 57 G C 1.220 176.202 174.900 0.136 0.000 1.191 57 G CA 1.510 46.745 45.100 0.226 0.000 0.953 57 G HN 0.728 nan 8.290 nan 0.000 0.557 58 K N 0.899 121.356 120.400 0.096 0.000 2.555 58 K HA 0.091 4.410 4.320 -0.001 0.000 0.193 58 K C 1.333 177.805 176.600 -0.214 0.000 1.032 58 K CA 1.567 57.811 56.287 -0.072 0.000 1.004 58 K CB -0.091 32.324 32.500 -0.141 0.000 0.804 58 K HN 0.748 nan 8.250 nan 0.000 0.496 59 H N 0.060 119.158 119.070 0.048 0.000 2.986 59 H HA 0.249 4.804 4.556 -0.001 0.000 0.267 59 H C 0.185 175.504 175.328 -0.016 0.000 1.072 59 H CA -0.059 55.999 56.048 0.017 0.000 1.202 59 H CB 0.734 30.508 29.762 0.020 0.000 1.535 59 H HN 0.265 nan 8.280 nan 0.000 0.522 60 A N 0.921 123.788 122.820 0.078 0.000 2.546 60 A HA 0.361 4.681 4.320 -0.001 0.000 0.243 60 A C 1.491 179.071 177.584 -0.005 0.000 1.063 60 A CA 0.940 52.981 52.037 0.006 0.000 0.757 60 A CB -0.431 18.561 19.000 -0.013 0.000 0.991 60 A HN 0.581 nan 8.150 nan 0.000 0.503 61 G N 1.466 110.251 108.800 -0.024 0.000 2.143 61 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 61 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 61 G C 0.923 175.814 174.900 -0.014 0.000 0.991 61 G CA 1.186 46.272 45.100 -0.024 0.000 0.689 61 G HN 2.101 nan 8.290 nan 0.000 0.522 62 S N -0.828 114.870 115.700 -0.002 0.000 2.548 62 S HA 0.535 5.004 4.470 -0.001 0.000 0.215 62 S C 1.078 175.676 174.600 -0.003 0.000 0.976 62 S CA 0.454 58.657 58.200 0.004 0.000 0.908 62 S CB -0.032 63.186 63.200 0.030 0.000 0.781 62 S HN 1.476 nan 8.310 nan 0.000 0.519 63 I N -1.042 119.520 120.570 -0.014 0.000 2.957 63 I HA 0.764 4.934 4.170 -0.001 0.000 0.310 63 I C -1.102 175.000 176.117 -0.025 0.000 1.063 63 I CA -1.350 59.937 61.300 -0.022 0.000 1.033 63 I CB 2.285 40.267 38.000 -0.031 0.000 1.230 63 I HN 0.063 nan 8.210 nan 0.000 0.447 64 K N 2.724 123.109 120.400 -0.025 0.000 2.426 64 K HA 0.379 4.698 4.320 -0.001 0.000 0.251 64 K C -0.836 175.752 176.600 -0.021 0.000 0.941 64 K CA -0.641 55.633 56.287 -0.022 0.000 0.808 64 K CB 2.261 34.751 32.500 -0.017 0.000 1.265 64 K HN 0.785 nan 8.250 nan 0.000 0.432 65 E N 1.387 121.577 120.200 -0.017 0.000 2.529 65 E HA 0.045 4.394 4.350 -0.001 0.000 0.259 65 E C 0.572 177.167 176.600 -0.008 0.000 0.966 65 E CA 1.835 58.228 56.400 -0.012 0.000 0.937 65 E CB -0.018 29.676 29.700 -0.009 0.000 0.923 65 E HN 0.872 nan 8.360 nan 0.000 0.468 66 G N 3.248 112.046 108.800 -0.004 0.000 2.234 66 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.235 66 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.235 66 G C 0.160 175.056 174.900 -0.007 0.000 0.997 66 G CA 0.244 45.345 45.100 0.002 0.000 0.623 66 G HN 0.589 nan 8.290 nan 0.000 0.514 67 Q N -0.032 119.754 119.800 -0.025 0.000 2.417 67 Q HA 0.542 4.882 4.340 -0.001 0.000 0.241 67 Q C 0.012 175.960 176.000 -0.086 0.000 1.008 67 Q CA -0.109 55.666 55.803 -0.046 0.000 0.901 67 Q CB 1.861 30.570 28.738 -0.048 0.000 1.259 67 Q HN 0.219 nan 8.270 nan 0.000 0.489 68 V N 2.010 121.844 119.914 -0.134 0.000 2.435 68 V HA 0.466 4.585 4.120 -0.001 0.000 0.290 68 V C -0.326 175.639 176.094 -0.215 0.000 1.030 68 V CA -0.643 61.495 62.300 -0.271 0.000 0.881 68 V CB 1.464 33.052 31.823 -0.392 0.000 0.983 68 V HN 0.587 nan 8.190 nan 0.000 0.445 69 V N 1.838 121.615 119.914 -0.228 0.000 2.709 69 V HA 0.658 4.778 4.120 -0.001 0.000 0.308 69 V C -0.629 175.376 176.094 -0.148 0.000 1.062 69 V CA -1.098 61.114 62.300 -0.147 0.000 0.901 69 V CB 1.756 33.521 31.823 -0.096 0.000 1.003 69 V HN 0.821 nan 8.190 nan 0.000 0.425 70 K N 4.281 124.621 120.400 -0.099 0.000 2.234 70 K HA 0.675 4.995 4.320 -0.001 0.000 0.277 70 K C -1.076 175.499 176.600 -0.041 0.000 1.038 70 K CA -0.585 55.662 56.287 -0.068 0.000 0.888 70 K CB 0.959 33.432 32.500 -0.045 0.000 1.091 70 K HN 0.836 nan 8.250 nan 0.000 0.467 71 I N 4.225 124.773 120.570 -0.038 0.000 2.378 71 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 71 I C -0.240 175.871 176.117 -0.011 0.000 0.992 71 I CA -0.771 60.509 61.300 -0.032 0.000 1.154 71 I CB 1.694 39.660 38.000 -0.056 0.000 1.315 71 I HN 0.505 nan 8.210 nan 0.000 0.448 72 E N 5.025 125.228 120.200 0.005 0.000 2.222 72 E HA 0.243 4.592 4.350 -0.001 0.000 0.267 72 E C -0.518 176.104 176.600 0.038 0.000 0.884 72 E CA -0.768 55.645 56.400 0.022 0.000 0.764 72 E CB 1.782 31.499 29.700 0.029 0.000 1.169 72 E HN 0.589 nan 8.360 nan 0.000 0.413 73 N N 0.622 119.352 118.700 0.051 0.000 2.758 73 N HA -0.207 4.533 4.740 -0.001 0.000 0.248 73 N C -0.931 174.653 175.510 0.123 0.000 1.076 73 N CA 0.841 53.942 53.050 0.084 0.000 0.696 73 N CB -0.861 37.675 38.487 0.082 0.000 0.979 73 N HN 0.665 nan 8.380 nan 0.000 0.550 74 A N -0.019 122.847 122.820 0.076 0.000 2.267 74 A HA 0.641 4.961 4.320 -0.001 0.000 0.271 74 A C 0.295 177.990 177.584 0.185 0.000 1.131 74 A CA 0.397 52.456 52.037 0.036 0.000 0.818 74 A CB 0.390 19.346 19.000 -0.072 0.000 1.118 74 A HN 0.564 nan 8.150 nan 0.000 0.501 75 W N -0.992 120.313 121.300 0.008 0.000 3.107 75 W HA 0.579 5.239 4.660 -0.001 0.000 0.331 75 W C -0.843 175.693 176.519 0.027 0.000 1.204 75 W CA -0.238 57.114 57.345 0.011 0.000 1.184 75 W CB 0.459 29.917 29.460 -0.003 0.000 1.421 75 W HN 0.954 nan 8.180 nan 0.000 0.544 76 T N -0.354 114.339 114.554 0.232 0.000 2.940 76 T HA 0.784 5.133 4.350 -0.001 0.000 0.288 76 T C -0.019 174.815 174.700 0.223 0.000 1.033 76 T CA -0.323 61.858 62.100 0.135 0.000 1.033 76 T CB 2.077 70.999 68.868 0.089 0.000 1.079 76 T HN 0.644 nan 8.240 nan 0.000 0.496 77 T N -1.603 113.054 114.554 0.172 0.000 2.907 77 T HA 0.769 5.119 4.350 -0.001 0.000 0.290 77 T C -0.433 174.365 174.700 0.162 0.000 1.066 77 T CA -1.060 61.157 62.100 0.196 0.000 1.012 77 T CB 1.391 70.399 68.868 0.232 0.000 1.184 77 T HN 1.079 nan 8.240 nan 0.000 0.522 78 A N 1.444 124.364 122.820 0.167 0.000 2.260 78 A HA 0.693 5.012 4.320 -0.001 0.000 0.312 78 A C -1.131 176.600 177.584 0.245 0.000 1.321 78 A CA -0.606 51.526 52.037 0.158 0.000 0.928 78 A CB -0.425 18.642 19.000 0.111 0.000 1.158 78 A HN 0.771 nan 8.150 nan 0.000 0.542 79 F N 2.765 122.744 119.950 0.048 0.000 2.612 79 F HA 0.419 4.945 4.527 -0.001 0.000 0.332 79 F C 0.460 176.278 175.800 0.031 0.000 1.167 79 F CA -1.008 57.020 58.000 0.046 0.000 0.970 79 F CB 1.219 40.250 39.000 0.051 0.000 1.234 79 F HN 0.764 nan 8.300 nan 0.000 0.453 80 K N 4.456 124.615 120.400 -0.401 0.000 3.077 80 K HA -0.202 4.117 4.320 -0.001 0.000 0.264 80 K C 0.902 177.400 176.600 -0.170 0.000 1.008 80 K CA 0.904 56.963 56.287 -0.380 0.000 0.740 80 K CB -1.590 30.529 32.500 -0.636 0.000 1.273 80 K HN 1.391 nan 8.250 nan 0.000 0.477 81 G N -0.502 108.251 108.800 -0.078 0.000 2.159 81 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.256 81 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.256 81 G C -0.139 174.757 174.900 -0.007 0.000 0.977 81 G CA 0.711 45.791 45.100 -0.033 0.000 0.652 81 G HN 0.434 nan 8.290 nan 0.000 0.531 82 Q N -0.775 119.031 119.800 0.011 0.000 2.433 82 Q HA 0.610 4.950 4.340 -0.001 0.000 0.279 82 Q C -0.095 175.949 176.000 0.073 0.000 1.105 82 Q CA -1.074 54.751 55.803 0.036 0.000 0.815 82 Q CB 2.898 31.656 28.738 0.033 0.000 1.403 82 Q HN 0.136 nan 8.270 nan 0.000 0.435 83 V N 2.069 122.020 119.914 0.062 0.000 2.585 83 V HA -0.025 4.094 4.120 -0.001 0.000 0.296 83 V C -0.122 176.017 176.094 0.075 0.000 1.035 83 V CA 0.371 62.712 62.300 0.069 0.000 1.084 83 V CB 0.793 32.645 31.823 0.049 0.000 0.953 83 V HN 0.659 nan 8.190 nan 0.000 0.483 84 Q N 3.808 123.660 119.800 0.086 0.000 2.333 84 Q HA 0.589 4.929 4.340 -0.001 0.000 0.267 84 Q C -1.106 174.883 176.000 -0.019 0.000 1.012 84 Q CA -0.551 55.282 55.803 0.050 0.000 0.824 84 Q CB 1.778 30.569 28.738 0.089 0.000 1.290 84 Q HN 0.670 nan 8.270 nan 0.000 0.449 85 L N 3.598 124.778 121.223 -0.070 0.000 2.399 85 L HA 0.586 4.925 4.340 -0.001 0.000 0.266 85 L C -1.093 175.616 176.870 -0.268 0.000 1.114 85 L CA 0.240 54.997 54.840 -0.139 0.000 0.804 85 L CB 1.041 43.037 42.059 -0.105 0.000 1.146 85 L HN 0.786 nan 8.230 nan 0.000 0.451 86 N N 2.932 121.359 118.700 -0.455 0.000 2.264 86 N HA 0.668 5.408 4.740 -0.001 0.000 0.288 86 N C -1.683 173.417 175.510 -0.683 0.000 1.094 86 N CA -0.583 52.042 53.050 -0.709 0.000 0.817 86 N CB 2.100 39.610 38.487 -1.628 0.000 1.604 86 N HN 0.660 nan 8.380 nan 0.000 0.473 87 A N 0.782 123.377 122.820 -0.374 0.000 2.311 87 A HA 0.812 5.132 4.320 -0.001 0.000 0.306 87 A C 0.128 177.714 177.584 0.003 0.000 1.189 87 A CA -0.459 51.395 52.037 -0.304 0.000 0.791 87 A CB 1.046 19.753 19.000 -0.488 0.000 1.172 87 A HN 0.684 nan 8.150 nan 0.000 0.481 88 G N -0.035 108.897 108.800 0.219 0.000 3.217 88 G HA2 0.455 4.415 3.960 -0.001 0.000 0.213 88 G HA3 0.455 4.415 3.960 -0.001 0.000 0.213 88 G C 0.922 176.050 174.900 0.381 0.000 1.294 88 G CA 0.437 45.794 45.100 0.428 0.000 0.987 88 G HN 0.572 nan 8.290 nan 0.000 0.584 89 S N -0.282 115.588 115.700 0.283 0.000 2.402 89 S HA -0.120 4.349 4.470 -0.001 0.000 0.233 89 S C 1.889 176.600 174.600 0.185 0.000 1.030 89 S CA 1.818 60.138 58.200 0.199 0.000 1.003 89 S CB -0.166 63.094 63.200 0.099 0.000 0.813 89 S HN 0.457 nan 8.310 nan 0.000 0.477 90 K N 0.661 121.167 120.400 0.177 0.000 2.358 90 K HA 0.222 4.541 4.320 -0.001 0.000 0.200 90 K C 0.151 176.844 176.600 0.156 0.000 1.030 90 K CA 0.111 56.480 56.287 0.135 0.000 1.097 90 K CB 0.537 33.085 32.500 0.081 0.000 0.862 90 K HN 0.082 nan 8.250 nan 0.000 0.534 91 T N 1.906 116.578 114.554 0.196 0.000 2.897 91 T HA 0.223 4.572 4.350 -0.001 0.000 0.294 91 T C -0.165 174.637 174.700 0.170 0.000 1.004 91 T CA -0.284 61.886 62.100 0.118 0.000 1.106 91 T CB 0.848 69.697 68.868 -0.032 0.000 0.949 91 T HN -0.036 nan 8.240 nan 0.000 0.520 92 K N 2.728 123.197 120.400 0.115 0.000 2.244 92 K HA 0.595 4.914 4.320 -0.001 0.000 0.260 92 K C -0.745 175.910 176.600 0.091 0.000 0.951 92 K CA -0.601 55.770 56.287 0.140 0.000 0.826 92 K CB 1.810 34.361 32.500 0.084 0.000 1.108 92 K HN 0.496 nan 8.250 nan 0.000 0.433 93 I N 1.827 122.476 120.570 0.132 0.000 2.498 93 I HA 0.464 4.633 4.170 -0.001 0.000 0.290 93 I C -0.796 175.351 176.117 0.050 0.000 1.032 93 I CA -0.841 60.498 61.300 0.065 0.000 1.073 93 I CB 2.084 40.133 38.000 0.081 0.000 1.251 93 I HN 0.615 nan 8.210 nan 0.000 0.426 94 A N 4.996 127.823 122.820 0.012 0.000 2.398 94 A HA 0.461 4.781 4.320 -0.001 0.000 0.301 94 A C -0.616 176.954 177.584 -0.023 0.000 1.041 94 A CA -0.578 51.459 52.037 0.000 0.000 0.711 94 A CB 1.379 20.380 19.000 0.001 0.000 1.240 94 A HN 0.754 nan 8.150 nan 0.000 0.420 95 E N 0.978 121.164 120.200 -0.024 0.000 2.442 95 E HA 0.375 4.725 4.350 -0.001 0.000 0.262 95 E C 0.174 176.748 176.600 -0.044 0.000 1.004 95 E CA 0.292 56.669 56.400 -0.040 0.000 0.928 95 E CB 0.668 30.350 29.700 -0.030 0.000 0.937 95 E HN 0.809 nan 8.360 nan 0.000 0.446 96 A N 2.971 125.751 122.820 -0.066 0.000 2.380 96 A HA 0.458 4.777 4.320 -0.001 0.000 0.315 96 A C -0.501 177.050 177.584 -0.055 0.000 1.101 96 A CA -0.696 51.302 52.037 -0.064 0.000 0.771 96 A CB 1.683 20.625 19.000 -0.097 0.000 1.287 96 A HN 0.566 nan 8.150 nan 0.000 0.436 97 S N 0.236 115.917 115.700 -0.031 0.000 2.562 97 S HA 0.110 4.579 4.470 -0.001 0.000 0.281 97 S C 1.315 175.910 174.600 -0.010 0.000 1.333 97 S CA 0.414 58.605 58.200 -0.015 0.000 1.052 97 S CB 1.036 64.236 63.200 -0.001 0.000 0.884 97 S HN 0.873 nan 8.310 nan 0.000 0.506 98 E N 2.466 122.669 120.200 0.004 0.000 2.158 98 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 98 E C 0.046 176.697 176.600 0.085 0.000 0.982 98 E CA 0.933 57.352 56.400 0.032 0.000 0.823 98 E CB -0.095 29.625 29.700 0.034 0.000 0.766 98 E HN 0.743 nan 8.360 nan 0.000 0.468 99 D N 0.119 120.556 120.400 0.061 0.000 3.574 99 D HA -0.260 4.380 4.640 -0.001 0.000 0.153 99 D C 0.811 177.157 176.300 0.077 0.000 0.965 99 D CA 1.803 55.842 54.000 0.066 0.000 1.047 99 D CB -1.326 39.521 40.800 0.078 0.000 0.492 99 D HN 0.434 nan 8.370 nan 0.000 0.492 100 G N -0.014 108.835 108.800 0.082 0.000 3.707 100 G HA2 0.346 4.305 3.960 -0.001 0.000 0.286 100 G HA3 0.346 4.305 3.960 -0.001 0.000 0.286 100 G C -0.038 174.899 174.900 0.061 0.000 1.112 100 G CA -0.432 44.703 45.100 0.058 0.000 0.861 100 G HN 0.261 nan 8.290 nan 0.000 0.534 101 F N 2.802 122.751 119.950 -0.001 0.000 2.602 101 F HA 0.259 4.785 4.527 -0.001 0.000 0.367 101 F C -1.248 174.551 175.800 -0.002 0.000 1.126 101 F CA -1.884 56.115 58.000 -0.002 0.000 1.321 101 F CB 0.711 39.709 39.000 -0.002 0.000 1.094 101 F HN 0.018 nan 8.300 nan 0.000 0.594 102 P HA -0.028 nan 4.420 nan 0.000 0.265 102 P C -0.915 176.408 177.300 0.038 0.000 1.193 102 P CA 0.260 63.253 63.100 -0.178 0.000 0.765 102 P CB 0.465 31.993 31.700 -0.287 0.000 0.823 103 E N 1.001 121.222 120.200 0.034 0.000 2.351 103 E HA 0.049 4.398 4.350 -0.001 0.000 0.255 103 E C 1.578 178.203 176.600 0.041 0.000 1.188 103 E CA -0.261 56.172 56.400 0.057 0.000 0.940 103 E CB 0.334 30.055 29.700 0.034 0.000 1.094 103 E HN 0.456 nan 8.360 nan 0.000 0.474 104 S N 0.350 116.074 115.700 0.041 0.000 2.392 104 S HA -0.261 4.209 4.470 -0.001 0.000 0.232 104 S C 1.946 176.555 174.600 0.015 0.000 1.041 104 S CA 1.900 60.118 58.200 0.030 0.000 1.026 104 S CB -0.600 62.614 63.200 0.023 0.000 0.845 104 S HN 0.552 nan 8.310 nan 0.000 0.465 105 S N 1.362 117.068 115.700 0.009 0.000 2.453 105 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 105 S C 1.689 176.286 174.600 -0.006 0.000 1.005 105 S CA 0.592 58.793 58.200 0.001 0.000 0.949 105 S CB -0.543 62.657 63.200 0.000 0.000 0.774 105 S HN 0.746 nan 8.310 nan 0.000 0.510 106 Q N 0.200 119.994 119.800 -0.011 0.000 2.319 106 Q HA 0.410 4.750 4.340 -0.001 0.000 0.202 106 Q C -0.380 175.602 176.000 -0.031 0.000 0.896 106 Q CA 0.087 55.874 55.803 -0.027 0.000 0.942 106 Q CB 0.217 28.929 28.738 -0.044 0.000 1.083 106 Q HN 0.578 nan 8.270 nan 0.000 0.510 107 I N 3.457 124.019 120.570 -0.013 0.000 2.330 107 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 107 I C -2.019 174.096 176.117 -0.002 0.000 1.001 107 I CA -2.390 58.906 61.300 -0.006 0.000 1.193 107 I CB 1.237 39.249 38.000 0.020 0.000 1.345 107 I HN -0.073 nan 8.210 nan 0.000 0.461 108 P HA 0.119 nan 4.420 nan 0.000 0.275 108 P C -0.129 177.172 177.300 0.001 0.000 1.266 108 P CA -0.139 62.958 63.100 -0.004 0.000 0.793 108 P CB 1.211 32.906 31.700 -0.007 0.000 1.074 109 E N -0.705 119.495 120.200 0.001 0.000 2.472 109 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 109 E C 0.524 177.126 176.600 0.003 0.000 1.033 109 E CA 0.044 56.446 56.400 0.002 0.000 0.886 109 E CB -0.151 29.550 29.700 0.001 0.000 0.944 109 E HN 0.538 nan 8.360 nan 0.000 0.492 110 N N 1.379 120.081 118.700 0.002 0.000 2.492 110 N HA -0.011 4.729 4.740 -0.001 0.000 0.260 110 N C -0.390 175.124 175.510 0.007 0.000 1.215 110 N CA 0.488 53.540 53.050 0.003 0.000 0.923 110 N CB 0.850 39.338 38.487 0.002 0.000 1.092 110 N HN -0.343 nan 8.380 nan 0.000 0.448 111 T N 2.036 116.595 114.554 0.008 0.000 2.848 111 T HA 0.400 4.749 4.350 -0.001 0.000 0.285 111 T C -2.432 172.276 174.700 0.013 0.000 0.995 111 T CA -1.036 61.071 62.100 0.012 0.000 0.970 111 T CB 1.721 70.597 68.868 0.013 0.000 0.976 111 T HN 0.493 nan 8.240 nan 0.000 0.441 112 P HA 0.149 nan 4.420 nan 0.000 0.266 112 P C -0.049 177.263 177.300 0.021 0.000 1.195 112 P CA -0.199 62.912 63.100 0.018 0.000 0.768 112 P CB 0.305 32.018 31.700 0.022 0.000 0.838 113 T N -0.517 114.048 114.554 0.019 0.000 2.927 113 T HA 0.772 5.121 4.350 -0.001 0.000 0.281 113 T C -0.142 174.573 174.700 0.025 0.000 0.998 113 T CA -0.682 61.429 62.100 0.018 0.000 1.019 113 T CB 1.672 70.546 68.868 0.011 0.000 1.061 113 T HN 0.624 nan 8.240 nan 0.000 0.518 114 A N 0.000 122.835 122.820 0.025 0.000 2.254 114 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.056 52.037 0.032 0.000 0.836 114 A CB 0.000 19.030 19.000 0.050 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486