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 1k6z_1_B DATA FIRST_RESID 2003 DATA SEQUENCE SFEQAITQLF QQLSLSIPDT IEPVIGVKVG EFACHITEHP VGQILXFTLP DATA SEQUENCE SLDNNDEKET LLSHNIFSQD ILKPILSWDE VGGHPVLWNR QPLNSLDNNS DATA SEQUENCE LYTQLEXLVQ GAERLXXXXX XXXXRSFSHH 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 2003 S HA 0.000 nan 4.470 nan 0.000 0.327 2003 S C 0.000 174.655 174.600 0.091 0.000 1.055 2003 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2003 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2004 F N 3.808 123.753 119.950 -0.008 0.000 2.075 2004 F HA 0.029 4.608 4.527 0.086 0.000 0.297 2004 F C 1.875 177.654 175.800 -0.036 0.000 1.113 2004 F CA 2.473 60.466 58.000 -0.012 0.000 1.218 2004 F CB -0.283 38.714 39.000 -0.004 0.000 0.984 2004 F HN 0.787 nan 8.300 nan 0.000 0.472 2005 E N 0.306 120.457 120.200 -0.082 0.000 2.070 2005 E HA -0.290 4.113 4.350 0.088 0.000 0.197 2005 E C 2.206 178.672 176.600 -0.224 0.000 1.004 2005 E CA 2.254 58.540 56.400 -0.190 0.000 0.805 2005 E CB -0.357 29.324 29.700 -0.031 0.000 0.744 2005 E HN 0.613 nan 8.360 nan 0.000 0.451 2006 Q N -0.650 119.074 119.800 -0.128 0.000 2.123 2006 Q HA -0.031 4.362 4.340 0.088 0.000 0.199 2006 Q C 2.184 178.106 176.000 -0.130 0.000 0.966 2006 Q CA 1.155 56.895 55.803 -0.104 0.000 0.845 2006 Q CB -0.093 28.616 28.738 -0.048 0.000 0.907 2006 Q HN 0.300 nan 8.270 nan 0.000 0.439 2007 A N 1.042 123.771 122.820 -0.150 0.000 1.898 2007 A HA -0.171 4.202 4.320 0.088 0.000 0.216 2007 A C 1.966 179.425 177.584 -0.210 0.000 1.181 2007 A CA 1.049 53.004 52.037 -0.137 0.000 0.620 2007 A CB -0.402 18.545 19.000 -0.087 0.000 0.819 2007 A HN 0.203 nan 8.150 nan 0.000 0.442 2008 I N 0.305 120.635 120.570 -0.399 0.000 2.099 2008 I HA -0.201 4.021 4.170 0.088 0.000 0.239 2008 I C 2.605 178.509 176.117 -0.355 0.000 1.066 2008 I CA 2.118 63.135 61.300 -0.472 0.000 1.324 2008 I CB -1.989 35.544 38.000 -0.778 0.000 1.037 2008 I HN 0.261 nan 8.210 nan 0.000 0.401 2009 T N 0.614 114.970 114.554 -0.329 0.000 2.620 2009 T HA -0.333 4.070 4.350 0.088 0.000 0.267 2009 T C 1.849 176.501 174.700 -0.081 0.000 1.044 2009 T CA 2.241 64.222 62.100 -0.198 0.000 1.161 2009 T CB -0.400 68.380 68.868 -0.146 0.000 0.862 2009 T HN 0.451 nan 8.240 nan 0.000 0.438 2010 Q N 0.103 119.857 119.800 -0.077 0.000 2.119 2010 Q HA -0.099 4.294 4.340 0.088 0.000 0.201 2010 Q C 2.332 178.326 176.000 -0.009 0.000 0.972 2010 Q CA 1.041 56.822 55.803 -0.036 0.000 0.847 2010 Q CB -0.279 28.436 28.738 -0.038 0.000 0.903 2010 Q HN 0.436 nan 8.270 nan 0.000 0.433 2011 L N 0.146 121.368 121.223 -0.003 0.000 1.989 2011 L HA -0.170 4.223 4.340 0.088 0.000 0.211 2011 L C 1.949 178.880 176.870 0.101 0.000 1.071 2011 L CA 1.863 56.733 54.840 0.050 0.000 0.749 2011 L CB -0.867 41.225 42.059 0.055 0.000 0.890 2011 L HN 0.238 nan 8.230 nan 0.000 0.431 2012 F N 0.271 120.128 119.950 -0.155 0.000 2.161 2012 F HA -0.216 4.362 4.527 0.086 0.000 0.300 2012 F C 2.641 178.365 175.800 -0.126 0.000 1.089 2012 F CA 1.492 59.389 58.000 -0.172 0.000 1.282 2012 F CB -0.862 38.023 39.000 -0.192 0.000 1.010 2012 F HN 0.319 nan 8.300 nan 0.000 0.485 2013 Q N -0.376 119.475 119.800 0.085 0.000 2.167 2013 Q HA -0.204 4.189 4.340 0.088 0.000 0.202 2013 Q C 1.904 177.886 176.000 -0.029 0.000 0.970 2013 Q CA 1.238 57.050 55.803 0.016 0.000 0.855 2013 Q CB -0.480 28.262 28.738 0.006 0.000 0.911 2013 Q HN 0.580 nan 8.270 nan 0.000 0.438 2014 Q N 0.097 119.873 119.800 -0.041 0.000 2.378 2014 Q HA 0.046 4.439 4.340 0.088 0.000 0.205 2014 Q C 1.756 177.694 176.000 -0.103 0.000 0.954 2014 Q CA 0.441 56.189 55.803 -0.092 0.000 0.901 2014 Q CB 0.249 28.922 28.738 -0.110 0.000 0.981 2014 Q HN 0.368 nan 8.270 nan 0.000 0.483 2015 L N 0.210 121.341 121.223 -0.154 0.000 2.567 2015 L HA 0.081 4.473 4.340 0.088 0.000 0.225 2015 L C 0.885 177.683 176.870 -0.120 0.000 1.119 2015 L CA 0.364 55.018 54.840 -0.309 0.000 0.871 2015 L CB 0.034 41.717 42.059 -0.626 0.000 1.036 2015 L HN 0.234 nan 8.230 nan 0.000 0.459 2016 S N -0.038 115.616 115.700 -0.077 0.000 3.672 2016 S HA -0.212 4.311 4.470 0.088 0.000 0.319 2016 S C -0.110 174.456 174.600 -0.058 0.000 1.151 2016 S CA 0.417 58.599 58.200 -0.031 0.000 0.911 2016 S CB -2.251 60.960 63.200 0.019 0.000 0.939 2016 S HN 0.347 nan 8.310 nan 0.000 0.524 2017 L N 2.309 123.441 121.223 -0.152 0.000 2.295 2017 L HA 0.581 4.974 4.340 0.088 0.000 0.285 2017 L C 0.894 177.719 176.870 -0.074 0.000 1.035 2017 L CA -0.077 54.616 54.840 -0.244 0.000 0.806 2017 L CB 1.731 43.329 42.059 -0.768 0.000 1.214 2017 L HN 0.557 nan 8.230 nan 0.000 0.426 2018 S N 4.787 120.505 115.700 0.029 0.000 2.510 2018 S HA 0.196 4.719 4.470 0.088 0.000 0.279 2018 S C 0.181 174.968 174.600 0.312 0.000 1.284 2018 S CA -0.800 57.484 58.200 0.141 0.000 1.059 2018 S CB 0.289 63.561 63.200 0.121 0.000 0.901 2018 S HN 0.375 nan 8.310 nan 0.000 0.491 2019 I N 6.705 127.451 120.570 0.293 0.000 2.662 2019 I HA 0.154 4.377 4.170 0.088 0.000 0.285 2019 I C -1.391 174.852 176.117 0.210 0.000 1.161 2019 I CA -1.651 59.791 61.300 0.236 0.000 1.415 2019 I CB -0.048 37.996 38.000 0.073 0.000 1.385 2019 I HN 0.653 nan 8.210 nan 0.000 0.552 2020 P HA 0.116 nan 4.420 nan 0.000 0.274 2020 P C 0.363 177.713 177.300 0.084 0.000 1.237 2020 P CA -0.343 62.884 63.100 0.213 0.000 0.793 2020 P CB 1.115 32.981 31.700 0.276 0.000 0.977 2021 D N -0.435 119.999 120.400 0.057 0.000 2.178 2021 D HA -0.057 4.636 4.640 0.088 0.000 0.201 2021 D C 0.178 176.490 176.300 0.019 0.000 0.980 2021 D CA 1.482 55.500 54.000 0.030 0.000 0.842 2021 D CB 0.133 40.947 40.800 0.024 0.000 0.948 2021 D HN 0.325 nan 8.370 nan 0.000 0.472 2022 T N 1.922 116.491 114.554 0.026 0.000 2.770 2022 T HA 0.263 4.665 4.350 0.088 0.000 0.297 2022 T C 0.297 175.010 174.700 0.022 0.000 0.997 2022 T CA -0.531 61.582 62.100 0.021 0.000 0.949 2022 T CB 1.233 70.114 68.868 0.022 0.000 0.941 2022 T HN -0.126 nan 8.240 nan 0.000 0.457 2023 I N 4.503 125.075 120.570 0.003 0.000 2.243 2023 I HA 0.156 4.379 4.170 0.088 0.000 0.297 2023 I C 1.018 177.183 176.117 0.080 0.000 1.161 2023 I CA -0.613 60.679 61.300 -0.013 0.000 1.298 2023 I CB -0.669 37.288 38.000 -0.071 0.000 1.475 2023 I HN 0.726 nan 8.210 nan 0.000 0.561 2024 E N 8.640 128.892 120.200 0.087 0.000 2.447 2024 E HA 0.063 4.466 4.350 0.088 0.000 0.259 2024 E C -1.722 174.971 176.600 0.156 0.000 1.196 2024 E CA -0.532 55.927 56.400 0.098 0.000 0.995 2024 E CB 0.615 30.361 29.700 0.076 0.000 0.974 2024 E HN 0.242 nan 8.360 nan 0.000 0.465 2025 P HA -0.024 nan 4.420 nan 0.000 0.217 2025 P C -0.515 176.807 177.300 0.036 0.000 1.151 2025 P CA 0.598 63.706 63.100 0.012 0.000 0.828 2025 P CB 0.275 31.952 31.700 -0.038 0.000 0.788 2026 V N 1.757 121.724 119.914 0.088 0.000 2.350 2026 V HA 0.221 4.394 4.120 0.088 0.000 0.285 2026 V C -0.031 176.156 176.094 0.154 0.000 1.014 2026 V CA -0.717 61.658 62.300 0.126 0.000 0.831 2026 V CB 1.610 33.486 31.823 0.089 0.000 1.000 2026 V HN -0.082 nan 8.190 nan 0.000 0.433 2027 I N 4.100 124.790 120.570 0.199 0.000 2.331 2027 I HA 0.446 4.669 4.170 0.088 0.000 0.292 2027 I C 0.947 177.133 176.117 0.114 0.000 0.998 2027 I CA 0.205 61.603 61.300 0.164 0.000 1.267 2027 I CB 1.485 39.560 38.000 0.126 0.000 1.386 2027 I HN 0.673 nan 8.210 nan 0.000 0.476 2028 G N 5.821 114.657 108.800 0.060 0.000 2.332 2028 G HA2 0.536 4.548 3.960 0.088 0.000 0.310 2028 G HA3 0.536 4.548 3.960 0.088 0.000 0.310 2028 G C -0.826 174.193 174.900 0.197 0.000 1.123 2028 G CA -0.227 44.794 45.100 -0.131 0.000 0.873 2028 G HN 0.365 nan 8.290 nan 0.000 0.460 2029 V N 2.465 122.544 119.914 0.275 0.000 2.577 2029 V HA 0.396 4.568 4.120 0.088 0.000 0.303 2029 V C -0.116 176.035 176.094 0.096 0.000 1.042 2029 V CA -1.011 61.411 62.300 0.203 0.000 0.872 2029 V CB 1.997 33.871 31.823 0.085 0.000 0.998 2029 V HN 0.762 nan 8.190 nan 0.000 0.423 2030 K N 3.346 123.751 120.400 0.008 0.000 2.234 2030 K HA 0.654 5.027 4.320 0.088 0.000 0.277 2030 K C -1.096 175.515 176.600 0.018 0.000 1.038 2030 K CA -0.409 55.790 56.287 -0.146 0.000 0.888 2030 K CB 1.526 33.877 32.500 -0.249 0.000 1.091 2030 K HN 0.514 nan 8.250 nan 0.000 0.467 2031 V N 4.935 124.882 119.914 0.055 0.000 2.311 2031 V HA 0.350 4.523 4.120 0.088 0.000 0.275 2031 V C 0.958 177.065 176.094 0.021 0.000 1.022 2031 V CA 0.149 62.478 62.300 0.048 0.000 0.830 2031 V CB 0.144 32.050 31.823 0.138 0.000 1.012 2031 V HN 1.173 nan 8.190 nan 0.000 0.452 2032 G N 5.622 114.351 108.800 -0.118 0.000 2.591 2032 G HA2 -0.345 3.668 3.960 0.088 0.000 0.298 2032 G HA3 -0.345 3.668 3.960 0.088 0.000 0.298 2032 G C 0.771 175.561 174.900 -0.184 0.000 1.195 2032 G CA 0.770 45.801 45.100 -0.114 0.000 0.989 2032 G HN 1.022 nan 8.290 nan 0.000 0.551 2033 E N 0.094 120.077 120.200 -0.362 0.000 2.502 2033 E HA 0.356 4.758 4.350 0.088 0.000 0.194 2033 E C 0.332 176.549 176.600 -0.637 0.000 1.062 2033 E CA 0.125 56.197 56.400 -0.547 0.000 0.867 2033 E CB -0.056 29.225 29.700 -0.699 0.000 0.888 2033 E HN 0.375 nan 8.360 nan 0.000 0.510 2034 F N 1.674 121.549 119.950 -0.125 0.000 2.361 2034 F HA 0.474 5.055 4.527 0.090 0.000 0.364 2034 F C 0.168 175.850 175.800 -0.197 0.000 1.120 2034 F CA -1.211 56.714 58.000 -0.126 0.000 1.102 2034 F CB 1.449 40.398 39.000 -0.085 0.000 1.183 2034 F HN -0.032 nan 8.300 nan 0.000 0.476 2035 A N 3.652 126.394 122.820 -0.129 0.000 2.347 2035 A HA 0.554 4.927 4.320 0.088 0.000 0.287 2035 A C -0.525 176.929 177.584 -0.217 0.000 1.199 2035 A CA -0.396 51.392 52.037 -0.416 0.000 0.851 2035 A CB -0.331 18.358 19.000 -0.517 0.000 1.118 2035 A HN 0.870 nan 8.150 nan 0.000 0.525 2036 C N 2.613 121.778 119.300 -0.225 0.000 2.454 2036 C HA 0.722 5.235 4.460 0.088 0.000 0.336 2036 C C -0.078 174.651 174.990 -0.436 0.000 1.189 2036 C CA -0.686 58.218 59.018 -0.191 0.000 1.877 2036 C CB 0.878 28.589 27.740 -0.048 0.000 2.348 2036 C HN 0.867 nan 8.230 nan 0.000 0.508 2037 H N 1.232 120.125 119.070 -0.294 0.000 2.538 2037 H HA 0.604 5.211 4.556 0.085 0.000 0.353 2037 H C -1.047 174.130 175.328 -0.250 0.000 1.109 2037 H CA -0.243 55.565 56.048 -0.399 0.000 1.192 2037 H CB 1.639 30.846 29.762 -0.926 0.000 1.555 2037 H HN 0.480 nan 8.280 nan 0.000 0.518 2038 I N 1.754 122.368 120.570 0.073 0.000 2.466 2038 I HA 0.326 4.549 4.170 0.088 0.000 0.289 2038 I C 0.174 176.466 176.117 0.292 0.000 1.026 2038 I CA -0.314 61.096 61.300 0.184 0.000 1.078 2038 I CB 2.368 40.470 38.000 0.170 0.000 1.249 2038 I HN 0.457 nan 8.210 nan 0.000 0.429 2039 T N 3.734 118.470 114.554 0.304 0.000 2.769 2039 T HA 0.236 4.638 4.350 0.088 0.000 0.306 2039 T C -1.779 172.941 174.700 0.035 0.000 1.400 2039 T CA -0.592 61.592 62.100 0.140 0.000 1.007 2039 T CB 1.970 70.889 68.868 0.086 0.000 1.392 2039 T HN 0.690 nan 8.240 nan 0.000 0.500 2040 E N 1.551 121.566 120.200 -0.309 0.000 2.109 2040 E HA 0.476 4.879 4.350 0.088 0.000 0.278 2040 E C -1.504 175.098 176.600 0.003 0.000 0.954 2040 E CA -0.459 55.854 56.400 -0.145 0.000 0.779 2040 E CB 0.433 29.959 29.700 -0.290 0.000 1.093 2040 E HN 0.666 nan 8.360 nan 0.000 0.401 2041 H N 5.225 124.261 119.070 -0.055 0.000 3.222 2041 H HA 0.252 4.857 4.556 0.083 0.000 0.315 2041 H C -2.848 172.453 175.328 -0.046 0.000 1.116 2041 H CA -1.211 54.798 56.048 -0.065 0.000 1.511 2041 H CB 1.206 30.921 29.762 -0.079 0.000 2.059 2041 H HN 0.370 nan 8.280 nan 0.000 0.420 2042 P HA 0.065 nan 4.420 nan 0.000 0.293 2042 P C -0.154 177.098 177.300 -0.081 0.000 1.298 2042 P CA -0.531 62.411 63.100 -0.263 0.000 0.757 2042 P CB 0.888 32.442 31.700 -0.243 0.000 1.262 2043 V N -0.268 119.616 119.914 -0.051 0.000 2.814 2043 V HA 0.196 4.369 4.120 0.088 0.000 0.307 2043 V C 1.829 177.914 176.094 -0.015 0.000 1.089 2043 V CA 2.219 64.503 62.300 -0.027 0.000 1.212 2043 V CB -0.604 31.206 31.823 -0.020 0.000 0.912 2043 V HN 1.067 nan 8.190 nan 0.000 0.497 2044 G N 3.397 112.201 108.800 0.007 0.000 2.179 2044 G HA2 -0.186 3.827 3.960 0.088 0.000 0.260 2044 G HA3 -0.186 3.827 3.960 0.088 0.000 0.260 2044 G C 0.086 175.008 174.900 0.036 0.000 0.977 2044 G CA 0.118 45.233 45.100 0.024 0.000 0.641 2044 G HN 0.626 nan 8.290 nan 0.000 0.533 2045 Q N -0.024 119.796 119.800 0.034 0.000 2.353 2045 Q HA 0.580 4.973 4.340 0.088 0.000 0.268 2045 Q C -0.357 175.703 176.000 0.100 0.000 1.045 2045 Q CA -0.778 55.060 55.803 0.058 0.000 0.811 2045 Q CB 2.070 30.825 28.738 0.028 0.000 1.305 2045 Q HN 0.240 nan 8.270 nan 0.000 0.447 2046 I N 3.613 124.266 120.570 0.137 0.000 2.297 2046 I HA 0.224 4.447 4.170 0.088 0.000 0.291 2046 I C 0.283 176.522 176.117 0.204 0.000 1.033 2046 I CA -0.488 60.925 61.300 0.188 0.000 1.253 2046 I CB 0.384 38.501 38.000 0.195 0.000 1.396 2046 I HN 0.500 nan 8.210 nan 0.000 0.476 2050 T N 1.592 116.373 114.554 0.379 0.000 2.843 2050 T HA 0.614 5.017 4.350 0.088 0.000 0.302 2050 T C -1.997 172.854 174.700 0.251 0.000 1.232 2050 T CA -0.812 61.440 62.100 0.253 0.000 1.009 2050 T CB 1.579 70.533 68.868 0.142 0.000 1.254 2050 T HN 0.822 nan 8.240 nan 0.000 0.504 2051 L N 4.870 126.190 121.223 0.162 0.000 2.272 2051 L HA 0.418 4.811 4.340 0.088 0.000 0.284 2051 L C -1.811 175.086 176.870 0.046 0.000 1.045 2051 L CA -1.594 53.268 54.840 0.037 0.000 0.842 2051 L CB 0.945 42.933 42.059 -0.118 0.000 1.224 2051 L HN 0.547 nan 8.230 nan 0.000 0.430 2052 P HA 0.186 nan 4.420 nan 0.000 0.276 2052 P C -0.651 176.680 177.300 0.053 0.000 1.244 2052 P CA -0.442 62.706 63.100 0.081 0.000 0.801 2052 P CB 1.335 33.068 31.700 0.054 0.000 1.006 2053 S N 1.372 117.116 115.700 0.073 0.000 2.448 2053 S HA 0.449 4.972 4.470 0.088 0.000 0.320 2053 S C 0.309 174.946 174.600 0.062 0.000 1.071 2053 S CA -0.864 57.369 58.200 0.055 0.000 1.113 2053 S CB -0.037 63.186 63.200 0.040 0.000 0.972 2053 S HN 0.279 nan 8.310 nan 0.000 0.465 2054 L N 2.147 123.414 121.223 0.072 0.000 2.456 2054 L HA 0.407 4.800 4.340 0.088 0.000 0.257 2054 L C 0.538 177.447 176.870 0.066 0.000 1.162 2054 L CA -0.673 54.210 54.840 0.072 0.000 0.808 2054 L CB 0.463 42.590 42.059 0.114 0.000 1.136 2054 L HN 0.637 nan 8.230 nan 0.000 0.466 2055 D N 1.227 121.662 120.400 0.057 0.000 2.280 2055 D HA -0.031 4.662 4.640 0.088 0.000 0.243 2055 D C 1.019 177.353 176.300 0.057 0.000 1.129 2055 D CA -0.191 53.841 54.000 0.053 0.000 0.848 2055 D CB 0.821 41.650 40.800 0.049 0.000 1.107 2055 D HN 0.539 nan 8.370 nan 0.000 0.471 2056 N N 4.437 123.169 118.700 0.053 0.000 2.133 2056 N HA -0.336 4.457 4.740 0.088 0.000 0.193 2056 N C 0.928 176.461 175.510 0.038 0.000 1.012 2056 N CA 1.911 54.989 53.050 0.048 0.000 0.871 2056 N CB -0.157 38.354 38.487 0.040 0.000 1.011 2056 N HN 0.570 nan 8.380 nan 0.000 0.435 2057 N N 0.073 118.795 118.700 0.036 0.000 2.446 2057 N HA -0.069 4.723 4.740 0.088 0.000 0.179 2057 N C -0.683 174.846 175.510 0.033 0.000 1.054 2057 N CA 0.234 53.301 53.050 0.030 0.000 0.905 2057 N CB -0.306 38.197 38.487 0.026 0.000 0.973 2057 N HN 0.013 nan 8.380 nan 0.000 0.448 2058 D N 1.795 122.221 120.400 0.043 0.000 2.412 2058 D HA 0.060 4.753 4.640 0.088 0.000 0.257 2058 D C 0.151 176.476 176.300 0.042 0.000 1.217 2058 D CA 0.467 54.498 54.000 0.052 0.000 0.897 2058 D CB 0.564 41.406 40.800 0.070 0.000 1.132 2058 D HN 0.237 nan 8.370 nan 0.000 0.493 2059 E N 1.471 121.691 120.200 0.034 0.000 2.504 2059 E HA 0.116 4.519 4.350 0.088 0.000 0.253 2059 E C 1.417 178.032 176.600 0.025 0.000 1.151 2059 E CA -0.472 55.941 56.400 0.021 0.000 0.972 2059 E CB 0.686 30.392 29.700 0.011 0.000 1.247 2059 E HN 0.365 nan 8.360 nan 0.000 0.519 2060 K N 0.306 120.712 120.400 0.010 0.000 2.057 2060 K HA -0.136 4.236 4.320 0.088 0.000 0.207 2060 K C 1.476 178.090 176.600 0.023 0.000 1.049 2060 K CA 1.445 57.740 56.287 0.012 0.000 0.931 2060 K CB -0.117 32.380 32.500 -0.006 0.000 0.714 2060 K HN 0.317 nan 8.250 nan 0.000 0.440 2061 E N 0.773 120.982 120.200 0.014 0.000 2.058 2061 E HA -0.157 4.246 4.350 0.088 0.000 0.194 2061 E C 2.108 178.720 176.600 0.020 0.000 0.997 2061 E CA 2.013 58.420 56.400 0.010 0.000 0.801 2061 E CB -0.253 29.447 29.700 -0.000 0.000 0.746 2061 E HN 0.377 nan 8.360 nan 0.000 0.450 2062 T N 1.385 115.958 114.554 0.031 0.000 2.720 2062 T HA -0.137 4.266 4.350 0.088 0.000 0.268 2062 T C 1.897 176.677 174.700 0.133 0.000 1.037 2062 T CA 0.865 62.996 62.100 0.052 0.000 1.144 2062 T CB -0.151 68.751 68.868 0.057 0.000 0.864 2062 T HN 0.085 nan 8.240 nan 0.000 0.444 2063 L N 0.229 121.529 121.223 0.130 0.000 2.027 2063 L HA 0.020 4.413 4.340 0.088 0.000 0.206 2063 L C 2.446 179.424 176.870 0.180 0.000 1.074 2063 L CA 1.116 56.060 54.840 0.174 0.000 0.745 2063 L CB -0.491 41.627 42.059 0.099 0.000 0.898 2063 L HN 0.263 nan 8.230 nan 0.000 0.433 2064 L N -0.948 120.334 121.223 0.099 0.000 2.275 2064 L HA -0.151 4.242 4.340 0.088 0.000 0.215 2064 L C 2.594 179.491 176.870 0.044 0.000 1.119 2064 L CA 0.572 55.452 54.840 0.067 0.000 0.790 2064 L CB -0.353 41.728 42.059 0.037 0.000 0.919 2064 L HN 0.192 nan 8.230 nan 0.000 0.443 2065 S N -1.220 114.494 115.700 0.023 0.000 2.419 2065 S HA -0.201 4.321 4.470 0.088 0.000 0.233 2065 S C 1.667 176.207 174.600 -0.100 0.000 1.016 2065 S CA 1.020 59.181 58.200 -0.065 0.000 0.974 2065 S CB -0.361 62.769 63.200 -0.117 0.000 0.786 2065 S HN 0.528 nan 8.310 nan 0.000 0.492 2066 H N 1.184 120.230 119.070 -0.040 0.000 2.521 2066 H HA 0.103 4.702 4.556 0.072 0.000 0.286 2066 H C 1.478 176.767 175.328 -0.064 0.000 1.034 2066 H CA 1.001 57.021 56.048 -0.047 0.000 1.278 2066 H CB -0.167 29.577 29.762 -0.030 0.000 1.386 2066 H HN 0.456 nan 8.280 nan 0.000 0.567 2067 N N -0.144 118.581 118.700 0.042 0.000 2.280 2067 N HA 0.059 4.852 4.740 0.088 0.000 0.192 2067 N C -0.151 175.332 175.510 -0.044 0.000 1.109 2067 N CA -0.303 52.742 53.050 -0.009 0.000 0.855 2067 N CB 0.624 39.114 38.487 0.006 0.000 0.974 2067 N HN 0.136 nan 8.380 nan 0.000 0.482 2068 I N 1.938 122.446 120.570 -0.103 0.000 2.754 2068 I HA 0.015 4.238 4.170 0.088 0.000 0.285 2068 I C 0.091 176.090 176.117 -0.197 0.000 1.166 2068 I CA -0.918 60.247 61.300 -0.224 0.000 1.417 2068 I CB 0.071 37.867 38.000 -0.340 0.000 1.382 2068 I HN -0.005 nan 8.210 nan 0.000 0.588 2069 F N 5.357 125.294 119.950 -0.022 0.000 2.589 2069 F HA 0.502 5.077 4.527 0.080 0.000 0.352 2069 F C 0.563 176.350 175.800 -0.022 0.000 1.168 2069 F CA 0.097 58.083 58.000 -0.023 0.000 1.353 2069 F CB -0.407 38.584 39.000 -0.015 0.000 1.116 2069 F HN 0.577 nan 8.300 nan 0.000 0.608 2070 S N 0.821 116.651 115.700 0.217 0.000 2.819 2070 S HA 0.331 4.854 4.470 0.088 0.000 0.299 2070 S C 0.095 174.769 174.600 0.123 0.000 1.192 2070 S CA -0.695 57.579 58.200 0.123 0.000 0.847 2070 S CB 1.444 64.661 63.200 0.029 0.000 1.224 2070 S HN 0.702 nan 8.310 nan 0.000 0.537 2071 Q N 0.330 120.175 119.800 0.075 0.000 2.378 2071 Q HA 0.204 4.596 4.340 0.088 0.000 0.205 2071 Q C -0.548 175.476 176.000 0.041 0.000 0.954 2071 Q CA 0.934 56.771 55.803 0.056 0.000 0.901 2071 Q CB 0.040 28.802 28.738 0.040 0.000 0.981 2071 Q HN 0.626 nan 8.270 nan 0.000 0.483 2072 D N 0.052 120.473 120.400 0.035 0.000 2.396 2072 D HA 0.037 4.730 4.640 0.088 0.000 0.225 2072 D C 0.749 177.064 176.300 0.025 0.000 1.121 2072 D CA -0.329 53.686 54.000 0.025 0.000 0.853 2072 D CB 0.702 41.511 40.800 0.016 0.000 1.043 2072 D HN 0.259 nan 8.370 nan 0.000 0.500 2073 I N 0.847 121.432 120.570 0.026 0.000 3.334 2073 I HA 0.003 4.226 4.170 0.088 0.000 0.282 2073 I C 0.726 176.853 176.117 0.016 0.000 1.313 2073 I CA 0.438 61.753 61.300 0.024 0.000 1.396 2073 I CB -0.009 38.008 38.000 0.028 0.000 1.054 2073 I HN 0.263 nan 8.210 nan 0.000 0.495 2074 L N 0.925 122.156 121.223 0.015 0.000 2.607 2074 L HA 0.237 4.630 4.340 0.088 0.000 0.228 2074 L C 1.024 177.886 176.870 -0.013 0.000 1.123 2074 L CA -0.086 54.761 54.840 0.012 0.000 0.890 2074 L CB -0.252 41.821 42.059 0.023 0.000 1.103 2074 L HN 0.156 nan 8.230 nan 0.000 0.468 2075 K N 3.026 123.413 120.400 -0.021 0.000 2.472 2075 K HA 0.064 4.437 4.320 0.088 0.000 0.280 2075 K C -2.102 174.445 176.600 -0.088 0.000 1.028 2075 K CA -1.323 54.941 56.287 -0.039 0.000 1.045 2075 K CB 0.615 33.099 32.500 -0.027 0.000 0.902 2075 K HN -0.122 nan 8.250 nan 0.000 0.478 2076 P HA 0.123 nan 4.420 nan 0.000 0.274 2076 P C -0.599 176.559 177.300 -0.237 0.000 1.237 2076 P CA -0.355 62.644 63.100 -0.169 0.000 0.793 2076 P CB 0.673 32.317 31.700 -0.093 0.000 0.977 2077 I N 2.269 122.560 120.570 -0.465 0.000 2.359 2077 I HA 0.242 4.464 4.170 0.088 0.000 0.294 2077 I C 0.376 176.308 176.117 -0.308 0.000 0.987 2077 I CA -1.051 59.955 61.300 -0.491 0.000 1.225 2077 I CB 0.868 38.313 38.000 -0.924 0.000 1.366 2077 I HN 0.268 nan 8.210 nan 0.000 0.466 2078 L N 7.534 128.696 121.223 -0.102 0.000 2.276 2078 L HA 0.517 4.910 4.340 0.088 0.000 0.286 2078 L C 0.323 177.264 176.870 0.117 0.000 1.061 2078 L CA 0.608 55.459 54.840 0.018 0.000 0.807 2078 L CB 0.847 42.909 42.059 0.005 0.000 1.177 2078 L HN 0.824 nan 8.230 nan 0.000 0.429 2079 S N 4.189 120.022 115.700 0.222 0.000 2.794 2079 S HA 0.615 5.138 4.470 0.088 0.000 0.299 2079 S C -1.426 173.375 174.600 0.334 0.000 1.179 2079 S CA -0.844 57.537 58.200 0.302 0.000 0.838 2079 S CB 1.308 64.759 63.200 0.418 0.000 1.206 2079 S HN 0.767 nan 8.310 nan 0.000 0.523 2080 W N 1.677 123.049 121.300 0.120 0.000 2.839 2080 W HA 0.424 5.110 4.660 0.043 0.000 0.334 2080 W C -1.932 174.621 176.519 0.057 0.000 1.064 2080 W CA -0.355 57.044 57.345 0.091 0.000 1.236 2080 W CB 1.992 31.489 29.460 0.062 0.000 1.405 2080 W HN 0.892 nan 8.180 nan 0.000 0.478 2081 D N 3.663 123.861 120.400 -0.336 0.000 2.396 2081 D HA 0.091 4.783 4.640 0.088 0.000 0.225 2081 D C 0.968 177.165 176.300 -0.170 0.000 1.121 2081 D CA 0.288 54.161 54.000 -0.212 0.000 0.853 2081 D CB 1.102 41.747 40.800 -0.259 0.000 1.043 2081 D HN 0.326 nan 8.370 nan 0.000 0.500 2082 E N 2.377 122.647 120.200 0.118 0.000 2.274 2082 E HA -0.064 4.339 4.350 0.088 0.000 0.194 2082 E C 1.768 178.383 176.600 0.026 0.000 0.996 2082 E CA 0.545 57.059 56.400 0.191 0.000 0.840 2082 E CB 0.392 30.193 29.700 0.168 0.000 0.772 2082 E HN 0.413 nan 8.360 nan 0.000 0.491 2083 V N 0.499 120.378 119.914 -0.059 0.000 2.283 2083 V HA -0.122 4.051 4.120 0.088 0.000 0.243 2083 V C 2.338 178.338 176.094 -0.156 0.000 1.039 2083 V CA 1.990 64.239 62.300 -0.085 0.000 1.016 2083 V CB -0.742 31.028 31.823 -0.088 0.000 0.650 2083 V HN 0.302 nan 8.190 nan 0.000 0.449 2084 G N -0.931 107.680 108.800 -0.315 0.000 2.712 2084 G HA2 0.300 4.313 3.960 0.088 0.000 0.212 2084 G HA3 0.300 4.313 3.960 0.088 0.000 0.212 2084 G C 1.159 175.685 174.900 -0.624 0.000 1.142 2084 G CA 0.589 45.384 45.100 -0.509 0.000 0.789 2084 G HN 1.076 nan 8.290 nan 0.000 0.535 2085 G N 0.840 109.372 108.800 -0.446 0.000 2.298 2085 G HA2 -0.166 3.846 3.960 0.088 0.000 0.287 2085 G HA3 -0.166 3.846 3.960 0.088 0.000 0.287 2085 G C -0.010 174.660 174.900 -0.384 0.000 1.075 2085 G CA 0.461 45.472 45.100 -0.150 0.000 0.960 2085 G HN 1.365 nan 8.290 nan 0.000 0.502 2086 H N -3.006 115.526 119.070 -0.896 0.000 3.003 2086 H HA 0.617 5.221 4.556 0.081 0.000 0.327 2086 H C -3.224 171.213 175.328 -1.485 0.000 1.353 2086 H CA -1.867 53.468 56.048 -1.189 0.000 1.142 2086 H CB 1.290 30.777 29.762 -0.459 0.000 1.864 2086 H HN 0.113 nan 8.280 nan 0.000 0.529 2087 P HA 0.175 nan 4.420 nan 0.000 0.274 2087 P C -0.513 176.741 177.300 -0.078 0.000 1.237 2087 P CA -0.472 62.444 63.100 -0.305 0.000 0.793 2087 P CB 1.539 33.236 31.700 -0.004 0.000 0.977 2088 V N 2.520 122.471 119.914 0.062 0.000 2.668 2088 V HA 0.272 4.445 4.120 0.088 0.000 0.304 2088 V C -0.366 175.886 176.094 0.263 0.000 1.071 2088 V CA -0.638 61.759 62.300 0.163 0.000 0.894 2088 V CB 1.879 33.785 31.823 0.138 0.000 1.008 2088 V HN 0.369 nan 8.190 nan 0.000 0.425 2089 L N 6.990 128.368 121.223 0.258 0.000 2.296 2089 L HA 0.821 5.214 4.340 0.088 0.000 0.286 2089 L C -0.849 176.232 176.870 0.352 0.000 1.023 2089 L CA 0.077 55.040 54.840 0.204 0.000 0.812 2089 L CB 1.027 43.141 42.059 0.092 0.000 1.223 2089 L HN 0.801 nan 8.230 nan 0.000 0.421 2090 W N 4.478 125.851 121.300 0.122 0.000 3.118 2090 W HA 0.585 5.295 4.660 0.084 0.000 0.328 2090 W C -1.536 175.052 176.519 0.115 0.000 1.239 2090 W CA -0.849 56.592 57.345 0.160 0.000 1.176 2090 W CB 1.189 30.747 29.460 0.163 0.000 1.433 2090 W HN 0.659 nan 8.180 nan 0.000 0.562 2091 N N 1.150 120.074 118.700 0.372 0.000 3.157 2091 N HA 0.753 5.546 4.740 0.088 0.000 0.291 2091 N C -1.669 174.077 175.510 0.393 0.000 1.515 2091 N CA -1.007 52.165 53.050 0.203 0.000 0.807 2091 N CB 2.310 40.830 38.487 0.055 0.000 1.672 2091 N HN 0.661 nan 8.380 nan 0.000 0.592 2092 R N -0.839 119.822 120.500 0.267 0.000 2.644 2092 R HA 0.274 4.667 4.340 0.088 0.000 0.257 2092 R C -1.971 174.432 176.300 0.172 0.000 1.082 2092 R CA -0.403 55.861 56.100 0.274 0.000 0.927 2092 R CB 1.411 31.948 30.300 0.395 0.000 1.258 2092 R HN 0.923 nan 8.270 nan 0.000 0.459 2093 Q N 2.473 122.358 119.800 0.141 0.000 2.435 2093 Q HA 0.566 4.959 4.340 0.088 0.000 0.282 2093 Q C -2.952 173.103 176.000 0.091 0.000 1.020 2093 Q CA -2.345 53.520 55.803 0.102 0.000 0.820 2093 Q CB 3.068 31.857 28.738 0.085 0.000 1.436 2093 Q HN 0.250 nan 8.270 nan 0.000 0.395 2094 P HA -0.006 nan 4.420 nan 0.000 0.267 2094 P C 0.251 177.589 177.300 0.063 0.000 1.205 2094 P CA -0.291 62.845 63.100 0.059 0.000 0.765 2094 P CB 0.540 32.267 31.700 0.045 0.000 0.828 2095 L N 4.336 125.600 121.223 0.068 0.000 2.079 2095 L HA -0.192 4.200 4.340 0.088 0.000 0.210 2095 L C 1.831 178.732 176.870 0.052 0.000 1.081 2095 L CA 1.917 56.800 54.840 0.072 0.000 0.752 2095 L CB -1.081 41.028 42.059 0.084 0.000 0.896 2095 L HN 0.425 nan 8.230 nan 0.000 0.433 2096 N N -2.046 116.679 118.700 0.042 0.000 2.609 2096 N HA -0.091 4.702 4.740 0.088 0.000 0.190 2096 N C 0.917 176.444 175.510 0.029 0.000 1.157 2096 N CA 1.216 54.285 53.050 0.032 0.000 0.918 2096 N CB -0.175 38.328 38.487 0.026 0.000 0.978 2096 N HN 0.327 nan 8.380 nan 0.000 0.448 2097 S N -0.272 115.447 115.700 0.033 0.000 2.666 2097 S HA 0.322 4.845 4.470 0.088 0.000 0.239 2097 S C 0.442 175.060 174.600 0.030 0.000 1.031 2097 S CA -0.643 57.574 58.200 0.029 0.000 1.015 2097 S CB 0.567 63.785 63.200 0.030 0.000 0.981 2097 S HN 0.169 nan 8.310 nan 0.000 0.547 2098 L N 3.504 124.747 121.223 0.034 0.000 2.483 2098 L HA 0.178 4.570 4.340 0.088 0.000 0.276 2098 L C 0.684 177.569 176.870 0.024 0.000 1.213 2098 L CA -0.048 54.812 54.840 0.033 0.000 0.843 2098 L CB 0.181 42.260 42.059 0.034 0.000 1.107 2098 L HN 0.319 nan 8.230 nan 0.000 0.487 2099 D N 1.458 121.872 120.400 0.024 0.000 2.487 2099 D HA 0.059 4.752 4.640 0.088 0.000 0.262 2099 D C 0.286 176.594 176.300 0.014 0.000 1.130 2099 D CA -0.660 53.350 54.000 0.017 0.000 1.038 2099 D CB 0.717 41.527 40.800 0.017 0.000 1.142 2099 D HN 0.362 nan 8.370 nan 0.000 0.575 2100 N N -0.281 118.421 118.700 0.005 0.000 2.520 2100 N HA -0.073 4.719 4.740 0.088 0.000 0.185 2100 N C 0.500 176.010 175.510 -0.000 0.000 1.068 2100 N CA 0.552 53.600 53.050 -0.004 0.000 0.911 2100 N CB -0.091 38.387 38.487 -0.016 0.000 0.961 2100 N HN 0.466 nan 8.380 nan 0.000 0.446 2101 N N -0.604 118.105 118.700 0.014 0.000 2.184 2101 N HA 0.135 4.927 4.740 0.088 0.000 0.206 2101 N C 0.835 176.395 175.510 0.083 0.000 1.151 2101 N CA -0.113 52.959 53.050 0.037 0.000 0.878 2101 N CB 0.564 39.063 38.487 0.020 0.000 1.014 2101 N HN -0.010 nan 8.380 nan 0.000 0.512 2102 S N 1.588 117.325 115.700 0.062 0.000 2.353 2102 S HA -0.018 4.504 4.470 0.088 0.000 0.222 2102 S C 2.043 176.690 174.600 0.079 0.000 1.035 2102 S CA 0.865 59.104 58.200 0.066 0.000 1.025 2102 S CB -0.130 63.101 63.200 0.051 0.000 0.902 2102 S HN 0.271 nan 8.310 nan 0.000 0.440 2103 L N -0.326 120.942 121.223 0.076 0.000 2.046 2103 L HA -0.140 4.253 4.340 0.088 0.000 0.208 2103 L C 2.356 179.275 176.870 0.082 0.000 1.077 2103 L CA 1.727 56.609 54.840 0.071 0.000 0.747 2103 L CB -0.722 41.367 42.059 0.050 0.000 0.896 2103 L HN 0.383 nan 8.230 nan 0.000 0.432 2104 Y N 1.111 121.399 120.300 -0.020 0.000 2.207 2104 Y HA -0.270 4.334 4.550 0.091 0.000 0.287 2104 Y C 2.630 178.528 175.900 -0.003 0.000 1.156 2104 Y CA 2.143 60.221 58.100 -0.036 0.000 1.182 2104 Y CB -0.264 38.169 38.460 -0.046 0.000 0.979 2104 Y HN 0.071 nan 8.280 nan 0.000 0.521 2105 T N 0.116 114.764 114.554 0.155 0.000 2.857 2105 T HA -0.216 4.187 4.350 0.088 0.000 0.266 2105 T C 1.767 176.472 174.700 0.008 0.000 1.048 2105 T CA 1.453 63.603 62.100 0.085 0.000 1.139 2105 T CB -0.261 68.672 68.868 0.108 0.000 0.874 2105 T HN 0.485 nan 8.240 nan 0.000 0.455 2106 Q N 0.441 120.256 119.800 0.024 0.000 2.050 2106 Q HA -0.067 4.326 4.340 0.088 0.000 0.202 2106 Q C 2.323 178.316 176.000 -0.011 0.000 0.980 2106 Q CA 1.157 56.974 55.803 0.023 0.000 0.840 2106 Q CB -0.299 28.472 28.738 0.055 0.000 0.898 2106 Q HN 0.446 nan 8.270 nan 0.000 0.424 2107 L N 0.720 121.913 121.223 -0.050 0.000 2.012 2107 L HA -0.157 4.236 4.340 0.088 0.000 0.210 2107 L C 1.345 178.147 176.870 -0.114 0.000 1.073 2107 L CA 1.012 55.803 54.840 -0.080 0.000 0.748 2107 L CB -0.304 41.673 42.059 -0.137 0.000 0.891 2107 L HN 0.338 nan 8.230 nan 0.000 0.431 2111 V N 0.889 120.698 119.914 -0.176 0.000 2.307 2111 V HA -0.235 3.938 4.120 0.088 0.000 0.245 2111 V C 2.315 178.189 176.094 -0.367 0.000 1.045 2111 V CA 2.449 64.541 62.300 -0.347 0.000 1.024 2111 V CB -0.627 31.033 31.823 -0.272 0.000 0.651 2111 V HN 0.521 nan 8.190 nan 0.000 0.449 2112 Q N 0.193 119.867 119.800 -0.209 0.000 2.152 2112 Q HA -0.202 4.191 4.340 0.088 0.000 0.206 2112 Q C 2.360 178.279 176.000 -0.136 0.000 0.985 2112 Q CA 1.786 57.499 55.803 -0.150 0.000 0.863 2112 Q CB -0.615 28.075 28.738 -0.081 0.000 0.904 2112 Q HN 0.733 nan 8.270 nan 0.000 0.422 2113 G N 0.794 109.519 108.800 -0.125 0.000 2.422 2113 G HA2 -0.221 3.792 3.960 0.088 0.000 0.218 2113 G HA3 -0.221 3.792 3.960 0.088 0.000 0.218 2113 G C 1.495 176.314 174.900 -0.134 0.000 1.146 2113 G CA 0.902 45.947 45.100 -0.091 0.000 0.769 2113 G HN 0.433 nan 8.290 nan 0.000 0.547 2114 A N 0.774 123.450 122.820 -0.240 0.000 1.930 2114 A HA 0.056 4.429 4.320 0.088 0.000 0.217 2114 A C 2.123 179.581 177.584 -0.209 0.000 1.175 2114 A CA 1.773 53.651 52.037 -0.265 0.000 0.627 2114 A CB -0.344 18.353 19.000 -0.505 0.000 0.815 2114 A HN 0.435 nan 8.150 nan 0.000 0.443 2115 E N -0.343 119.685 120.200 -0.287 0.000 2.085 2115 E HA -0.208 4.195 4.350 0.088 0.000 0.194 2115 E C 2.218 178.810 176.600 -0.013 0.000 0.994 2115 E CA 1.169 57.514 56.400 -0.092 0.000 0.801 2115 E CB -0.180 29.462 29.700 -0.096 0.000 0.743 2115 E HN 0.497 nan 8.360 nan 0.000 0.453 2116 R N 0.145 120.633 120.500 -0.019 0.000 2.193 2116 R HA -0.031 4.361 4.340 0.088 0.000 0.229 2116 R C 0.916 177.257 176.300 0.067 0.000 1.110 2116 R CA 0.410 56.544 56.100 0.056 0.000 0.988 2116 R CB -0.118 30.251 30.300 0.115 0.000 0.871 2116 R HN 0.120 nan 8.270 nan 0.000 0.458 2128 S N 2.350 117.686 115.700 -0.607 0.000 2.525 2128 S HA 0.729 5.252 4.470 0.088 0.000 0.278 2128 S C -0.723 173.504 174.600 -0.621 0.000 1.234 2128 S CA -0.303 57.626 58.200 -0.453 0.000 1.058 2128 S CB 0.456 63.525 63.200 -0.219 0.000 0.983 2128 S HN 0.280 nan 8.310 nan 0.000 0.495 2129 F N 1.108 121.030 119.950 -0.047 0.000 2.563 2129 F HA 0.647 5.226 4.527 0.085 0.000 0.316 2129 F C 0.468 176.220 175.800 -0.081 0.000 1.076 2129 F CA -0.755 57.199 58.000 -0.076 0.000 0.921 2129 F CB 1.953 40.890 39.000 -0.104 0.000 1.209 2129 F HN 0.496 nan 8.300 nan 0.000 0.462 2130 S N 0.738 116.503 115.700 0.109 0.000 2.538 2130 S HA 0.324 4.847 4.470 0.088 0.000 0.288 2130 S C -1.395 173.268 174.600 0.104 0.000 1.108 2130 S CA -0.630 57.613 58.200 0.071 0.000 0.971 2130 S CB 0.816 64.044 63.200 0.047 0.000 1.041 2130 S HN 0.698 nan 8.310 nan 0.000 0.483 2131 H N 4.569 123.620 119.070 -0.031 0.000 3.232 2131 H HA 0.255 4.864 4.556 0.087 0.000 0.254 2131 H C 0.264 175.655 175.328 0.104 0.000 1.213 2131 H CA 0.433 56.477 56.048 -0.005 0.000 1.503 2131 H CB -0.633 29.128 29.762 -0.002 0.000 1.563 2131 H HN 0.804 nan 8.280 nan 0.000 0.490 2132 H N 0.000 119.222 119.070 0.254 0.000 2.539 2132 H HA 0.000 4.608 4.556 0.086 0.000 0.296 2132 H CA 0.000 56.110 56.048 0.104 0.000 1.023 2132 H CB 0.000 29.772 29.762 0.016 0.000 1.292 2132 H HN 0.000 nan 8.280 nan 0.000 0.496