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 2irf_1_L DATA FIRST_RESID 2005 DATA SEQUENCE RMRMRPWLEE QINSNTIPGL KWLNKEKKIF QIPWMHAARH GWDVEKDAPL DATA SEQUENCE FRNWAIHTGK HQPGIDKPDP KTWKANFRCA MNSLPDIEEV KDRSIKKGNN DATA SEQUENCE AFRVYRMLP 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 2005 R HA 0.000 nan 4.340 nan 0.000 0.208 2005 R C 0.000 176.362 176.300 0.103 0.000 0.893 2005 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 2005 R CB 0.000 30.303 30.300 0.006 0.000 0.687 2006 M N 2.939 122.681 119.600 0.238 0.000 2.246 2006 M HA 0.333 4.813 4.480 0.000 0.000 0.350 2006 M C -0.017 176.516 176.300 0.388 0.000 1.406 2006 M CA -0.029 55.458 55.300 0.313 0.000 1.089 2006 M CB 0.524 33.345 32.600 0.370 0.000 1.782 2006 M HN 0.459 nan 8.290 nan 0.000 0.457 2007 R N 3.432 124.099 120.500 0.279 0.000 2.774 2007 R HA 0.074 4.414 4.340 0.000 0.000 0.269 2007 R C 1.175 177.683 176.300 0.347 0.000 1.068 2007 R CA -0.258 56.012 56.100 0.284 0.000 1.180 2007 R CB 0.404 30.808 30.300 0.173 0.000 1.077 2007 R HN 0.844 nan 8.270 nan 0.000 0.513 2008 M N 1.169 120.931 119.600 0.270 0.000 2.106 2008 M HA -0.255 4.225 4.480 0.000 0.000 0.259 2008 M C 2.398 178.744 176.300 0.076 0.000 1.068 2008 M CA 1.909 57.205 55.300 -0.005 0.000 1.100 2008 M CB -0.120 32.209 32.600 -0.452 0.000 1.351 2008 M HN 0.517 nan 8.290 nan 0.000 0.404 2009 R N 0.160 120.699 120.500 0.065 0.000 2.070 2009 R HA -0.115 4.225 4.340 0.000 0.000 0.232 2009 R C -0.914 175.442 176.300 0.093 0.000 1.138 2009 R CA 1.994 58.130 56.100 0.061 0.000 0.936 2009 R CB -1.483 28.853 30.300 0.059 0.000 0.839 2009 R HN 0.286 nan 8.270 nan 0.000 0.429 2010 P HA -0.179 nan 4.420 nan 0.000 0.218 2010 P C 0.854 178.230 177.300 0.126 0.000 1.149 2010 P CA 1.060 64.228 63.100 0.113 0.000 0.817 2010 P CB -0.354 31.419 31.700 0.122 0.000 0.785 2011 W N 0.794 122.098 121.300 0.006 0.000 2.379 2011 W HA -0.082 4.578 4.660 0.000 0.000 0.307 2011 W C 2.292 178.778 176.519 -0.056 0.000 1.200 2011 W CA 0.994 58.324 57.345 -0.025 0.000 1.297 2011 W CB -0.916 28.559 29.460 0.026 0.000 1.140 2011 W HN -0.240 nan 8.180 nan 0.000 0.507 2012 L N 0.615 121.903 121.223 0.108 0.000 2.017 2012 L HA -0.215 4.125 4.340 0.000 0.000 0.208 2012 L C 2.555 179.202 176.870 -0.370 0.000 1.073 2012 L CA 2.240 56.981 54.840 -0.164 0.000 0.745 2012 L CB -0.744 41.290 42.059 -0.040 0.000 0.894 2012 L HN 0.100 nan 8.230 nan 0.000 0.432 2013 E N -0.204 119.862 120.200 -0.223 0.000 2.160 2013 E HA -0.316 4.034 4.350 0.000 0.000 0.195 2013 E C 1.972 178.503 176.600 -0.115 0.000 0.991 2013 E CA 1.510 57.837 56.400 -0.122 0.000 0.810 2013 E CB 0.096 29.838 29.700 0.071 0.000 0.742 2013 E HN 0.467 nan 8.360 nan 0.000 0.466 2014 E N -0.375 119.713 120.200 -0.187 0.000 2.107 2014 E HA -0.183 4.167 4.350 0.000 0.000 0.191 2014 E C 2.155 178.566 176.600 -0.316 0.000 0.982 2014 E CA 0.744 57.022 56.400 -0.204 0.000 0.809 2014 E CB 0.178 29.750 29.700 -0.212 0.000 0.756 2014 E HN 0.220 nan 8.360 nan 0.000 0.459 2015 Q N 0.196 119.682 119.800 -0.524 0.000 2.124 2015 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 2015 Q C 2.333 178.105 176.000 -0.381 0.000 0.977 2015 Q CA 1.100 56.576 55.803 -0.545 0.000 0.850 2015 Q CB -0.082 28.177 28.738 -0.797 0.000 0.901 2015 Q HN 0.465 nan 8.270 nan 0.000 0.429 2016 I N 1.239 121.556 120.570 -0.423 0.000 2.202 2016 I HA -0.251 3.919 4.170 0.000 0.000 0.242 2016 I C 1.610 177.585 176.117 -0.236 0.000 1.091 2016 I CA 0.890 61.910 61.300 -0.466 0.000 1.368 2016 I CB -0.380 37.037 38.000 -0.972 0.000 1.058 2016 I HN 0.119 nan 8.210 nan 0.000 0.410 2017 N N 0.694 119.349 118.700 -0.075 0.000 2.512 2017 N HA -0.100 4.640 4.740 0.000 0.000 0.183 2017 N C 1.940 177.439 175.510 -0.018 0.000 1.073 2017 N CA 1.348 54.435 53.050 0.062 0.000 0.911 2017 N CB -0.185 38.374 38.487 0.121 0.000 0.964 2017 N HN 0.425 nan 8.380 nan 0.000 0.447 2018 S N 0.350 115.996 115.700 -0.091 0.000 2.436 2018 S HA -0.024 4.446 4.470 0.000 0.000 0.228 2018 S C 0.662 175.220 174.600 -0.071 0.000 1.014 2018 S CA 0.077 58.224 58.200 -0.089 0.000 0.950 2018 S CB 0.007 63.127 63.200 -0.134 0.000 0.784 2018 S HN 0.162 nan 8.310 nan 0.000 0.504 2019 N N 1.241 119.894 118.700 -0.078 0.000 2.754 2019 N HA -0.125 4.615 4.740 0.000 0.000 0.248 2019 N C 0.541 176.012 175.510 -0.065 0.000 1.093 2019 N CA 1.354 54.369 53.050 -0.060 0.000 0.699 2019 N CB -2.051 36.419 38.487 -0.028 0.000 1.016 2019 N HN 0.882 nan 8.380 nan 0.000 0.552 2020 T N -4.019 110.482 114.554 -0.089 0.000 2.971 2020 T HA 0.278 4.628 4.350 0.000 0.000 0.252 2020 T C 0.710 175.352 174.700 -0.096 0.000 1.022 2020 T CA -0.072 61.977 62.100 -0.084 0.000 0.980 2020 T CB 0.742 69.558 68.868 -0.087 0.000 1.044 2020 T HN 0.104 nan 8.240 nan 0.000 0.501 2021 I N 3.426 123.926 120.570 -0.116 0.000 2.312 2021 I HA 0.422 4.592 4.170 0.000 0.000 0.290 2021 I C -2.707 173.355 176.117 -0.093 0.000 1.008 2021 I CA -3.195 58.028 61.300 -0.128 0.000 1.226 2021 I CB 0.796 38.696 38.000 -0.167 0.000 1.371 2021 I HN -0.055 nan 8.210 nan 0.000 0.468 2022 P HA 0.195 nan 4.420 nan 0.000 0.267 2022 P C 0.963 178.270 177.300 0.012 0.000 1.209 2022 P CA 0.591 63.666 63.100 -0.042 0.000 0.763 2022 P CB 0.690 32.352 31.700 -0.063 0.000 0.816 2023 G N 2.592 111.436 108.800 0.073 0.000 2.267 2023 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 2023 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 2023 G C -0.001 175.001 174.900 0.171 0.000 0.998 2023 G CA -0.067 45.160 45.100 0.213 0.000 0.620 2023 G HN 0.586 nan 8.290 nan 0.000 0.529 2024 L N 1.535 122.794 121.223 0.060 0.000 2.363 2024 L HA 0.714 5.054 4.340 0.000 0.000 0.286 2024 L C 0.198 177.021 176.870 -0.079 0.000 1.106 2024 L CA 0.152 54.999 54.840 0.011 0.000 0.859 2024 L CB -0.035 41.981 42.059 -0.071 0.000 1.223 2024 L HN 0.299 nan 8.230 nan 0.000 0.446 2025 K N 3.189 123.549 120.400 -0.066 0.000 2.509 2025 K HA 0.434 4.754 4.320 0.000 0.000 0.266 2025 K C -1.643 174.921 176.600 -0.060 0.000 0.987 2025 K CA -0.583 55.644 56.287 -0.100 0.000 0.868 2025 K CB 1.264 33.755 32.500 -0.016 0.000 1.421 2025 K HN 0.313 nan 8.250 nan 0.000 0.444 2026 W N 2.313 123.659 121.300 0.077 0.000 2.315 2026 W HA 0.266 4.926 4.660 0.000 0.000 0.316 2026 W C 0.838 177.392 176.519 0.058 0.000 1.211 2026 W CA -0.529 56.878 57.345 0.104 0.000 1.201 2026 W CB 0.464 29.957 29.460 0.056 0.000 1.184 2026 W HN 0.382 nan 8.180 nan 0.000 0.544 2027 L N 2.300 123.715 121.223 0.319 0.000 2.416 2027 L HA 0.101 4.441 4.340 0.000 0.000 0.216 2027 L C 0.639 177.599 176.870 0.150 0.000 1.098 2027 L CA 0.634 55.569 54.840 0.158 0.000 0.840 2027 L CB -0.163 41.952 42.059 0.093 0.000 0.981 2027 L HN 0.471 nan 8.230 nan 0.000 0.462 2028 N N 0.001 118.827 118.700 0.209 0.000 2.875 2028 N HA 0.031 4.771 4.740 0.000 0.000 0.253 2028 N C 0.170 175.712 175.510 0.052 0.000 1.296 2028 N CA -0.090 53.021 53.050 0.101 0.000 0.816 2028 N CB 1.241 39.769 38.487 0.068 0.000 1.504 2028 N HN -0.089 nan 8.380 nan 0.000 0.582 2029 K N 1.531 121.862 120.400 -0.115 0.000 2.097 2029 K HA -0.093 4.227 4.320 0.000 0.000 0.206 2029 K C 1.274 177.558 176.600 -0.527 0.000 1.049 2029 K CA 1.126 57.039 56.287 -0.623 0.000 0.933 2029 K CB 0.230 32.308 32.500 -0.704 0.000 0.717 2029 K HN 0.482 nan 8.250 nan 0.000 0.442 2030 E N 1.296 121.337 120.200 -0.265 0.000 2.051 2030 E HA -0.182 4.168 4.350 0.000 0.000 0.192 2030 E C 1.196 177.716 176.600 -0.132 0.000 0.991 2030 E CA 1.404 57.691 56.400 -0.187 0.000 0.799 2030 E CB 0.137 29.770 29.700 -0.111 0.000 0.748 2030 E HN 0.283 nan 8.360 nan 0.000 0.449 2031 K N 0.526 120.885 120.400 -0.070 0.000 2.487 2031 K HA 0.023 4.343 4.320 0.000 0.000 0.192 2031 K C 0.189 176.818 176.600 0.049 0.000 1.027 2031 K CA 0.031 56.315 56.287 -0.005 0.000 1.054 2031 K CB 0.164 32.677 32.500 0.022 0.000 0.824 2031 K HN 0.064 nan 8.250 nan 0.000 0.510 2032 K N 1.024 121.427 120.400 0.006 0.000 3.096 2032 K HA -0.166 4.154 4.320 0.000 0.000 0.266 2032 K C -0.711 176.232 176.600 0.572 0.000 1.043 2032 K CA 0.438 56.846 56.287 0.201 0.000 0.758 2032 K CB -1.517 31.088 32.500 0.174 0.000 1.260 2032 K HN 0.255 nan 8.250 nan 0.000 0.481 2033 I N 1.864 122.733 120.570 0.498 0.000 2.321 2033 I HA 0.423 4.593 4.170 0.000 0.000 0.291 2033 I C 0.250 176.711 176.117 0.575 0.000 0.998 2033 I CA -0.937 60.609 61.300 0.410 0.000 1.227 2033 I CB 0.501 38.618 38.000 0.195 0.000 1.368 2033 I HN 0.028 nan 8.210 nan 0.000 0.466 2034 F N 3.934 124.020 119.950 0.228 0.000 2.629 2034 F HA 0.672 5.199 4.527 -0.000 0.000 0.316 2034 F C -0.857 174.978 175.800 0.058 0.000 1.081 2034 F CA -1.116 56.923 58.000 0.065 0.000 0.954 2034 F CB 1.205 40.030 39.000 -0.291 0.000 1.337 2034 F HN 0.487 nan 8.300 nan 0.000 0.474 2035 Q N 1.865 121.722 119.800 0.095 0.000 2.306 2035 Q HA 0.784 5.124 4.340 0.000 0.000 0.265 2035 Q C -1.602 174.565 176.000 0.279 0.000 1.022 2035 Q CA -0.841 55.001 55.803 0.066 0.000 0.853 2035 Q CB 2.822 31.499 28.738 -0.102 0.000 1.327 2035 Q HN 0.819 nan 8.270 nan 0.000 0.449 2036 I N 2.887 123.709 120.570 0.419 0.000 2.436 2036 I HA 0.370 4.540 4.170 0.000 0.000 0.289 2036 I C -2.327 174.159 176.117 0.615 0.000 1.010 2036 I CA -2.850 58.763 61.300 0.521 0.000 1.098 2036 I CB 2.271 40.666 38.000 0.659 0.000 1.266 2036 I HN 0.545 nan 8.210 nan 0.000 0.434 2037 P HA -0.103 nan 4.420 nan 0.000 0.267 2037 P C -0.653 176.766 177.300 0.199 0.000 1.205 2037 P CA 0.118 63.210 63.100 -0.014 0.000 0.765 2037 P CB 0.760 32.410 31.700 -0.084 0.000 0.828 2038 W N 5.419 126.645 121.300 -0.123 0.000 1.187 2038 W HA 0.252 4.912 4.660 -0.000 0.000 0.297 2038 W C -0.671 175.877 176.519 0.048 0.000 0.842 2038 W CA -0.585 56.813 57.345 0.090 0.000 2.286 2038 W CB 0.543 30.084 29.460 0.135 0.000 1.736 2038 W HN 0.289 nan 8.180 nan 0.000 0.507 2039 M N 2.094 121.758 119.600 0.106 0.000 2.219 2039 M HA 0.070 4.550 4.480 0.000 0.000 0.353 2039 M C 0.559 176.953 176.300 0.157 0.000 1.304 2039 M CA 0.423 55.807 55.300 0.140 0.000 1.115 2039 M CB 0.513 33.199 32.600 0.144 0.000 1.664 2039 M HN 0.012 nan 8.290 nan 0.000 0.459 2040 H N 4.135 123.229 119.070 0.039 0.000 3.004 2040 H HA 0.060 4.616 4.556 0.000 0.000 0.316 2040 H C 0.494 175.682 175.328 -0.233 0.000 1.014 2040 H CA 0.950 56.956 56.048 -0.070 0.000 1.454 2040 H CB 1.040 30.783 29.762 -0.032 0.000 1.472 2040 H HN 0.900 nan 8.280 nan 0.000 0.571 2041 A N 4.598 127.094 122.820 -0.540 0.000 2.125 2041 A HA -0.060 4.260 4.320 0.000 0.000 0.219 2041 A C 2.190 179.403 177.584 -0.619 0.000 1.156 2041 A CA 1.297 52.564 52.037 -1.283 0.000 0.671 2041 A CB -0.283 17.745 19.000 -1.620 0.000 0.794 2041 A HN 0.753 nan 8.150 nan 0.000 0.459 2042 A N -0.868 121.955 122.820 0.006 0.000 2.195 2042 A HA 0.223 4.543 4.320 0.000 0.000 0.210 2042 A C 1.322 178.918 177.584 0.020 0.000 1.165 2042 A CA 0.034 52.081 52.037 0.016 0.000 0.806 2042 A CB -0.186 18.858 19.000 0.073 0.000 0.847 2042 A HN 0.467 nan 8.150 nan 0.000 0.482 2043 R N 0.361 120.896 120.500 0.059 0.000 2.491 2043 R HA 0.136 4.476 4.340 0.000 0.000 0.283 2043 R C -0.185 176.206 176.300 0.152 0.000 1.072 2043 R CA -0.373 55.771 56.100 0.073 0.000 1.048 2043 R CB 0.058 30.409 30.300 0.084 0.000 0.983 2043 R HN 0.503 nan 8.270 nan 0.000 0.450 2044 H N 2.313 121.419 119.070 0.060 0.000 3.004 2044 H HA 0.137 4.693 4.556 0.000 0.000 0.316 2044 H C 1.005 176.392 175.328 0.098 0.000 1.014 2044 H CA 1.875 57.968 56.048 0.076 0.000 1.454 2044 H CB 0.656 30.443 29.762 0.042 0.000 1.472 2044 H HN 0.832 nan 8.280 nan 0.000 0.571 2045 G N 3.255 111.815 108.800 -0.401 0.000 2.231 2045 G HA2 -0.262 3.698 3.960 0.000 0.000 0.206 2045 G HA3 -0.262 3.698 3.960 0.000 0.000 0.206 2045 G C 0.120 174.989 174.900 -0.051 0.000 0.996 2045 G CA -0.156 44.782 45.100 -0.270 0.000 0.645 2045 G HN 0.732 nan 8.290 nan 0.000 0.498 2046 W N 2.275 123.504 121.300 -0.119 0.000 2.181 2046 W HA 0.535 5.195 4.660 0.000 0.000 0.335 2046 W C -0.094 176.384 176.519 -0.069 0.000 1.310 2046 W CA 0.863 58.166 57.345 -0.070 0.000 1.226 2046 W CB 0.819 30.261 29.460 -0.031 0.000 1.155 2046 W HN 0.224 nan 8.180 nan 0.000 0.565 2047 D N 4.067 123.908 120.400 -0.931 0.000 2.857 2047 D HA 0.087 4.727 4.640 0.000 0.000 0.227 2047 D C 0.084 175.543 176.300 -1.401 0.000 1.192 2047 D CA -0.687 52.773 54.000 -0.900 0.000 0.857 2047 D CB 2.168 42.706 40.800 -0.437 0.000 1.645 2047 D HN 0.238 nan 8.370 nan 0.000 0.482 2048 V N 3.093 122.361 119.914 -1.077 0.000 2.343 2048 V HA -0.125 3.995 4.120 0.000 0.000 0.247 2048 V C 1.564 177.446 176.094 -0.353 0.000 1.051 2048 V CA 1.853 63.755 62.300 -0.663 0.000 1.036 2048 V CB -0.311 31.397 31.823 -0.192 0.000 0.654 2048 V HN 0.584 nan 8.190 nan 0.000 0.451 2049 E N -0.031 119.999 120.200 -0.284 0.000 2.107 2049 E HA -0.213 4.137 4.350 0.000 0.000 0.191 2049 E C 2.121 178.589 176.600 -0.220 0.000 0.982 2049 E CA 1.461 57.749 56.400 -0.187 0.000 0.809 2049 E CB -0.201 29.417 29.700 -0.135 0.000 0.756 2049 E HN 0.674 nan 8.360 nan 0.000 0.459 2050 K N 0.484 120.709 120.400 -0.293 0.000 2.137 2050 K HA -0.072 4.248 4.320 0.000 0.000 0.202 2050 K C 1.088 177.514 176.600 -0.290 0.000 1.052 2050 K CA 1.207 57.338 56.287 -0.260 0.000 0.961 2050 K CB 0.348 32.697 32.500 -0.251 0.000 0.741 2050 K HN -0.054 nan 8.250 nan 0.000 0.452 2051 D N -0.806 119.343 120.400 -0.419 0.000 2.423 2051 D HA 0.068 4.708 4.640 0.000 0.000 0.212 2051 D C 0.918 177.051 176.300 -0.279 0.000 1.060 2051 D CA 0.408 54.208 54.000 -0.334 0.000 0.872 2051 D CB 0.928 41.531 40.800 -0.329 0.000 1.012 2051 D HN 0.248 nan 8.370 nan 0.000 0.503 2052 A N 1.816 124.503 122.820 -0.222 0.000 2.390 2052 A HA 0.168 4.488 4.320 0.000 0.000 0.232 2052 A C -0.752 176.757 177.584 -0.125 0.000 1.233 2052 A CA -0.261 51.751 52.037 -0.042 0.000 0.907 2052 A CB -0.110 19.116 19.000 0.375 0.000 0.967 2052 A HN 0.026 nan 8.150 nan 0.000 0.512 2053 P HA -0.202 nan 4.420 nan 0.000 0.215 2053 P C 1.618 178.808 177.300 -0.184 0.000 1.153 2053 P CA 0.940 63.939 63.100 -0.167 0.000 0.853 2053 P CB 0.018 31.620 31.700 -0.163 0.000 0.788 2054 L N -1.001 120.015 121.223 -0.346 0.000 2.046 2054 L HA -0.101 4.239 4.340 0.000 0.000 0.208 2054 L C 2.387 179.211 176.870 -0.077 0.000 1.077 2054 L CA 1.885 56.564 54.840 -0.269 0.000 0.747 2054 L CB -1.471 40.293 42.059 -0.491 0.000 0.896 2054 L HN -0.239 nan 8.230 nan 0.000 0.432 2055 F N -0.127 119.722 119.950 -0.169 0.000 2.186 2055 F HA -0.067 4.460 4.527 0.000 0.000 0.299 2055 F C 2.769 178.549 175.800 -0.034 0.000 1.090 2055 F CA 1.327 59.285 58.000 -0.070 0.000 1.307 2055 F CB -1.183 37.822 39.000 0.009 0.000 1.019 2055 F HN 0.139 nan 8.300 nan 0.000 0.489 2056 R N 0.907 121.364 120.500 -0.072 0.000 2.075 2056 R HA -0.139 4.201 4.340 0.000 0.000 0.232 2056 R C 1.801 177.896 176.300 -0.343 0.000 1.126 2056 R CA 1.718 57.377 56.100 -0.736 0.000 0.963 2056 R CB -0.544 29.332 30.300 -0.705 0.000 0.858 2056 R HN 0.358 nan 8.270 nan 0.000 0.435 2057 N N -0.247 118.459 118.700 0.010 0.000 2.166 2057 N HA -0.225 4.515 4.740 0.000 0.000 0.186 2057 N C 1.557 177.299 175.510 0.387 0.000 1.019 2057 N CA 1.224 54.429 53.050 0.258 0.000 0.856 2057 N CB -0.227 38.504 38.487 0.406 0.000 0.993 2057 N HN 0.411 nan 8.380 nan 0.000 0.426 2058 W N 1.978 123.365 121.300 0.147 0.000 2.388 2058 W HA -0.071 4.589 4.660 -0.000 0.000 0.294 2058 W C 2.144 178.582 176.519 -0.135 0.000 1.212 2058 W CA 1.111 58.317 57.345 -0.232 0.000 1.271 2058 W CB -0.033 29.431 29.460 0.006 0.000 1.126 2058 W HN 0.052 nan 8.180 nan 0.000 0.535 2059 A N 1.072 123.804 122.820 -0.148 0.000 1.877 2059 A HA -0.195 4.125 4.320 0.000 0.000 0.216 2059 A C 1.956 179.393 177.584 -0.246 0.000 1.186 2059 A CA 1.918 53.791 52.037 -0.274 0.000 0.620 2059 A CB -1.110 17.560 19.000 -0.550 0.000 0.822 2059 A HN 0.319 nan 8.150 nan 0.000 0.443 2060 I N -1.358 119.103 120.570 -0.181 0.000 2.226 2060 I HA -0.265 3.905 4.170 0.000 0.000 0.245 2060 I C 2.524 178.568 176.117 -0.121 0.000 1.100 2060 I CA 1.864 63.109 61.300 -0.093 0.000 1.374 2060 I CB -0.537 37.452 38.000 -0.019 0.000 1.057 2060 I HN 0.531 nan 8.210 nan 0.000 0.413 2061 H N 1.202 120.115 119.070 -0.262 0.000 2.421 2061 H HA -0.142 4.414 4.556 0.000 0.000 0.298 2061 H C 2.031 177.045 175.328 -0.523 0.000 1.087 2061 H CA 2.005 57.839 56.048 -0.357 0.000 1.330 2061 H CB -0.039 29.408 29.762 -0.524 0.000 1.388 2061 H HN 0.359 nan 8.280 nan 0.000 0.526 2062 T N -3.695 110.436 114.554 -0.705 0.000 3.163 2062 T HA 0.282 4.632 4.350 0.000 0.000 0.252 2062 T C 1.561 176.033 174.700 -0.380 0.000 1.056 2062 T CA 0.284 61.973 62.100 -0.686 0.000 0.947 2062 T CB -0.137 68.200 68.868 -0.886 0.000 1.016 2062 T HN 0.535 nan 8.240 nan 0.000 0.554 2063 G N 2.207 110.837 108.800 -0.283 0.000 2.162 2063 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 2063 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 2063 G C 0.909 175.753 174.900 -0.094 0.000 0.976 2063 G CA 0.289 45.289 45.100 -0.167 0.000 0.655 2063 G HN 0.490 nan 8.290 nan 0.000 0.533 2064 K N -0.085 120.266 120.400 -0.081 0.000 2.459 2064 K HA 0.157 4.477 4.320 0.000 0.000 0.193 2064 K C 0.536 177.247 176.600 0.184 0.000 1.030 2064 K CA 0.643 56.955 56.287 0.041 0.000 1.026 2064 K CB 0.270 32.804 32.500 0.057 0.000 0.809 2064 K HN 0.751 nan 8.250 nan 0.000 0.504 2065 H N -0.110 118.949 119.070 -0.018 0.000 3.029 2065 H HA 0.273 4.829 4.556 -0.000 0.000 0.358 2065 H C -1.528 173.791 175.328 -0.014 0.000 1.129 2065 H CA -0.480 55.591 56.048 0.038 0.000 1.230 2065 H CB 1.150 30.901 29.762 -0.018 0.000 1.827 2065 H HN -0.145 nan 8.280 nan 0.000 0.530 2066 Q N 5.529 124.978 119.800 -0.585 0.000 2.397 2066 Q HA 0.317 4.657 4.340 0.000 0.000 0.260 2066 Q C -2.694 172.984 176.000 -0.537 0.000 1.002 2066 Q CA -2.217 53.346 55.803 -0.400 0.000 0.716 2066 Q CB 2.346 30.965 28.738 -0.197 0.000 1.258 2066 Q HN 0.439 nan 8.270 nan 0.000 0.477 2067 P HA -0.088 nan 4.420 nan 0.000 0.262 2067 P C 0.880 178.136 177.300 -0.073 0.000 1.182 2067 P CA 1.372 64.391 63.100 -0.135 0.000 0.761 2067 P CB 0.685 32.388 31.700 0.004 0.000 0.795 2068 G N 2.532 111.328 108.800 -0.006 0.000 2.383 2068 G HA2 -0.328 3.632 3.960 0.000 0.000 0.229 2068 G HA3 -0.328 3.632 3.960 0.000 0.000 0.229 2068 G C 0.975 175.871 174.900 -0.007 0.000 1.089 2068 G CA 0.358 45.461 45.100 0.004 0.000 0.640 2068 G HN 0.477 nan 8.290 nan 0.000 0.510 2069 I N 1.005 121.547 120.570 -0.046 0.000 2.364 2069 I HA 0.177 4.347 4.170 0.000 0.000 0.241 2069 I C 0.755 176.867 176.117 -0.010 0.000 1.082 2069 I CA 0.585 61.864 61.300 -0.035 0.000 1.401 2069 I CB -0.236 37.730 38.000 -0.057 0.000 1.126 2069 I HN 0.095 nan 8.210 nan 0.000 0.429 2070 D N 2.616 122.993 120.400 -0.038 0.000 2.304 2070 D HA 0.092 4.732 4.640 0.000 0.000 0.247 2070 D C -0.097 176.333 176.300 0.217 0.000 1.089 2070 D CA -0.131 53.917 54.000 0.079 0.000 0.910 2070 D CB 1.343 42.219 40.800 0.126 0.000 1.199 2070 D HN 0.032 nan 8.370 nan 0.000 0.426 2071 K N 2.577 123.090 120.400 0.190 0.000 2.339 2071 K HA 0.213 4.533 4.320 0.000 0.000 0.286 2071 K C -2.419 174.298 176.600 0.196 0.000 1.050 2071 K CA -1.366 55.019 56.287 0.163 0.000 0.956 2071 K CB 0.485 33.030 32.500 0.074 0.000 0.990 2071 K HN 0.014 nan 8.250 nan 0.000 0.475 2072 P HA -0.096 nan 4.420 nan 0.000 0.259 2072 P C -1.040 175.997 177.300 -0.437 0.000 1.163 2072 P CA 0.532 63.605 63.100 -0.047 0.000 0.760 2072 P CB 0.351 32.067 31.700 0.027 0.000 0.762 2073 D N 4.318 124.062 120.400 -1.093 0.000 2.613 2073 D HA 0.216 4.856 4.640 0.000 0.000 0.312 2073 D C -1.922 173.402 176.300 -1.628 0.000 1.202 2073 D CA -2.152 51.240 54.000 -1.012 0.000 0.825 2073 D CB 0.403 40.878 40.800 -0.541 0.000 1.113 2073 D HN 0.032 nan 8.370 nan 0.000 0.502 2074 P HA -0.176 nan 4.420 nan 0.000 0.216 2074 P C 1.398 178.524 177.300 -0.290 0.000 1.150 2074 P CA 1.109 63.876 63.100 -0.554 0.000 0.843 2074 P CB 0.397 32.074 31.700 -0.037 0.000 0.787 2075 K N -0.747 119.447 120.400 -0.343 0.000 2.032 2075 K HA -0.134 4.186 4.320 0.000 0.000 0.209 2075 K C 1.753 178.238 176.600 -0.192 0.000 1.048 2075 K CA 2.099 58.229 56.287 -0.262 0.000 0.927 2075 K CB -0.589 31.765 32.500 -0.245 0.000 0.712 2075 K HN 0.074 nan 8.250 nan 0.000 0.441 2076 T N 0.112 114.546 114.554 -0.199 0.000 2.857 2076 T HA -0.107 4.243 4.350 0.000 0.000 0.266 2076 T C 1.363 176.128 174.700 0.108 0.000 1.048 2076 T CA 0.985 63.049 62.100 -0.059 0.000 1.139 2076 T CB -0.185 68.657 68.868 -0.043 0.000 0.874 2076 T HN 0.340 nan 8.240 nan 0.000 0.455 2077 W N 2.135 123.435 121.300 -0.001 0.000 2.335 2077 W HA 0.038 4.698 4.660 -0.000 0.000 0.311 2077 W C 2.391 178.894 176.519 -0.026 0.000 1.213 2077 W CA 0.404 57.785 57.345 0.060 0.000 1.274 2077 W CB -1.082 28.440 29.460 0.103 0.000 1.148 2077 W HN 0.258 nan 8.180 nan 0.000 0.498 2078 K N 0.313 120.690 120.400 -0.039 0.000 2.057 2078 K HA -0.093 4.227 4.320 0.000 0.000 0.206 2078 K C 2.220 178.655 176.600 -0.276 0.000 1.050 2078 K CA 1.794 57.694 56.287 -0.646 0.000 0.935 2078 K CB -0.331 31.692 32.500 -0.794 0.000 0.715 2078 K HN -0.063 nan 8.250 nan 0.000 0.439 2079 A N 1.382 124.143 122.820 -0.099 0.000 1.877 2079 A HA -0.205 4.115 4.320 0.000 0.000 0.216 2079 A C 1.848 179.482 177.584 0.084 0.000 1.186 2079 A CA 1.971 54.007 52.037 -0.001 0.000 0.620 2079 A CB -0.831 18.166 19.000 -0.006 0.000 0.822 2079 A HN 0.397 nan 8.150 nan 0.000 0.443 2080 N N -1.100 117.683 118.700 0.139 0.000 2.069 2080 N HA -0.144 4.596 4.740 0.000 0.000 0.191 2080 N C 1.364 177.023 175.510 0.248 0.000 1.031 2080 N CA 1.632 54.807 53.050 0.208 0.000 0.852 2080 N CB -0.509 38.145 38.487 0.278 0.000 1.018 2080 N HN 0.508 nan 8.380 nan 0.000 0.423 2081 F N 1.575 121.597 119.950 0.121 0.000 2.102 2081 F HA -0.116 4.411 4.527 0.000 0.000 0.298 2081 F C 2.520 178.346 175.800 0.043 0.000 1.105 2081 F CA 1.392 59.418 58.000 0.044 0.000 1.239 2081 F CB -0.139 38.886 39.000 0.042 0.000 0.991 2081 F HN -0.054 nan 8.300 nan 0.000 0.474 2082 R N -0.428 120.242 120.500 0.283 0.000 2.073 2082 R HA -0.182 4.158 4.340 0.000 0.000 0.234 2082 R C 2.299 178.657 176.300 0.096 0.000 1.134 2082 R CA 2.084 58.366 56.100 0.304 0.000 0.952 2082 R CB -1.052 29.489 30.300 0.402 0.000 0.850 2082 R HN 0.433 nan 8.270 nan 0.000 0.433 2083 C N 0.335 119.679 119.300 0.074 0.000 2.429 2083 C HA 0.020 4.480 4.460 0.000 0.000 0.277 2083 C C 2.933 177.916 174.990 -0.012 0.000 1.262 2083 C CA 0.711 59.753 59.018 0.041 0.000 1.733 2083 C CB -0.957 26.817 27.740 0.057 0.000 2.010 2083 C HN 0.721 nan 8.230 nan 0.000 0.483 2084 A N 0.219 123.006 122.820 -0.056 0.000 1.877 2084 A HA -0.168 4.152 4.320 0.000 0.000 0.216 2084 A C 2.190 179.632 177.584 -0.237 0.000 1.186 2084 A CA 1.730 53.691 52.037 -0.127 0.000 0.620 2084 A CB -0.501 18.390 19.000 -0.182 0.000 0.822 2084 A HN 0.473 nan 8.150 nan 0.000 0.443 2085 M N 0.217 119.603 119.600 -0.356 0.000 2.117 2085 M HA -0.137 4.343 4.480 0.000 0.000 0.262 2085 M C 1.686 177.907 176.300 -0.132 0.000 1.065 2085 M CA 1.366 56.457 55.300 -0.349 0.000 1.114 2085 M CB -1.686 30.657 32.600 -0.427 0.000 1.361 2085 M HN 0.411 nan 8.290 nan 0.000 0.408 2086 N N 0.697 119.368 118.700 -0.049 0.000 2.149 2086 N HA -0.124 4.616 4.740 0.000 0.000 0.188 2086 N C 1.839 177.347 175.510 -0.004 0.000 1.019 2086 N CA 1.899 54.953 53.050 0.007 0.000 0.857 2086 N CB -0.577 37.925 38.487 0.024 0.000 0.997 2086 N HN 0.490 nan 8.380 nan 0.000 0.426 2087 S N 0.148 115.835 115.700 -0.022 0.000 2.406 2087 S HA -0.018 4.452 4.470 0.000 0.000 0.228 2087 S C 0.794 175.385 174.600 -0.014 0.000 1.020 2087 S CA -0.024 58.169 58.200 -0.011 0.000 0.965 2087 S CB -0.409 62.788 63.200 -0.005 0.000 0.798 2087 S HN 0.061 nan 8.310 nan 0.000 0.488 2088 L N 4.120 125.319 121.223 -0.040 0.000 2.628 2088 L HA 0.147 4.487 4.340 0.000 0.000 0.274 2088 L C -0.856 176.015 176.870 0.001 0.000 1.209 2088 L CA -1.096 53.726 54.840 -0.031 0.000 0.930 2088 L CB 0.028 42.044 42.059 -0.072 0.000 1.183 2088 L HN 0.211 nan 8.230 nan 0.000 0.492 2089 P HA -0.092 nan 4.420 nan 0.000 0.222 2089 P C 0.305 177.625 177.300 0.033 0.000 1.153 2089 P CA 0.811 63.924 63.100 0.022 0.000 0.798 2089 P CB 0.280 31.993 31.700 0.022 0.000 0.796 2090 D N -0.547 119.876 120.400 0.038 0.000 2.424 2090 D HA 0.133 4.773 4.640 0.000 0.000 0.220 2090 D C 0.335 176.683 176.300 0.080 0.000 1.150 2090 D CA -0.382 53.651 54.000 0.055 0.000 0.831 2090 D CB -0.456 40.376 40.800 0.053 0.000 0.981 2090 D HN 0.230 nan 8.370 nan 0.000 0.500 2091 I N 1.414 122.031 120.570 0.079 0.000 2.497 2091 I HA 0.230 4.400 4.170 0.000 0.000 0.284 2091 I C -0.639 175.568 176.117 0.150 0.000 1.060 2091 I CA -0.787 60.589 61.300 0.128 0.000 1.071 2091 I CB 1.799 39.856 38.000 0.096 0.000 1.216 2091 I HN -0.011 nan 8.210 nan 0.000 0.442 2092 E N 5.292 125.599 120.200 0.179 0.000 2.244 2092 E HA 0.470 4.820 4.350 0.000 0.000 0.266 2092 E C -0.943 175.742 176.600 0.141 0.000 0.914 2092 E CA -0.908 55.584 56.400 0.154 0.000 0.794 2092 E CB 2.489 32.227 29.700 0.064 0.000 1.210 2092 E HN 0.498 nan 8.360 nan 0.000 0.414 2093 E N 1.752 121.927 120.200 -0.042 0.000 2.338 2093 E HA 0.190 4.540 4.350 0.000 0.000 0.272 2093 E C -0.935 175.482 176.600 -0.304 0.000 1.029 2093 E CA -0.578 55.524 56.400 -0.497 0.000 0.872 2093 E CB 1.167 30.474 29.700 -0.655 0.000 1.015 2093 E HN 0.359 nan 8.360 nan 0.000 0.417 2094 V N 5.310 125.019 119.914 -0.341 0.000 2.532 2094 V HA 0.207 4.327 4.120 0.000 0.000 0.295 2094 V C 0.616 176.586 176.094 -0.207 0.000 1.041 2094 V CA -0.500 61.679 62.300 -0.202 0.000 0.926 2094 V CB 1.641 33.374 31.823 -0.149 0.000 0.992 2094 V HN 0.693 nan 8.190 nan 0.000 0.457 2095 K N 1.846 122.163 120.400 -0.138 0.000 2.564 2095 K HA 0.185 4.505 4.320 0.000 0.000 0.205 2095 K C 0.903 177.456 176.600 -0.077 0.000 1.053 2095 K CA -0.032 56.185 56.287 -0.116 0.000 1.072 2095 K CB 0.413 32.851 32.500 -0.103 0.000 0.822 2095 K HN 0.715 nan 8.250 nan 0.000 0.497 2096 D N 1.444 121.803 120.400 -0.069 0.000 2.091 2096 D HA -0.049 4.591 4.640 0.000 0.000 0.199 2096 D C -0.043 176.234 176.300 -0.038 0.000 0.980 2096 D CA 0.973 54.946 54.000 -0.046 0.000 0.831 2096 D CB 0.565 41.342 40.800 -0.038 0.000 0.987 2096 D HN 0.113 nan 8.370 nan 0.000 0.460 2097 R N -0.130 120.344 120.500 -0.044 0.000 2.674 2097 R HA 0.283 4.623 4.340 0.000 0.000 0.270 2097 R C -0.721 175.560 176.300 -0.031 0.000 1.492 2097 R CA -0.153 55.929 56.100 -0.031 0.000 1.624 2097 R CB 1.338 31.621 30.300 -0.028 0.000 1.307 2097 R HN -0.184 nan 8.270 nan 0.000 0.683 2098 S N 1.738 117.418 115.700 -0.033 0.000 2.694 2098 S HA 0.255 4.725 4.470 0.000 0.000 0.211 2098 S C 0.566 175.187 174.600 0.034 0.000 1.328 2098 S CA -0.575 57.616 58.200 -0.016 0.000 1.236 2098 S CB 0.010 63.156 63.200 -0.089 0.000 1.121 2098 S HN 0.283 nan 8.310 nan 0.000 0.517 2099 I N 2.979 123.590 120.570 0.069 0.000 2.813 2099 I HA 0.039 4.209 4.170 0.000 0.000 0.287 2099 I C 1.054 177.257 176.117 0.144 0.000 1.196 2099 I CA 0.486 61.841 61.300 0.091 0.000 1.421 2099 I CB -0.016 38.039 38.000 0.092 0.000 1.365 2099 I HN 0.469 nan 8.210 nan 0.000 0.591 2100 K N 2.860 123.325 120.400 0.108 0.000 3.278 2100 K HA 0.279 4.599 4.320 0.000 0.000 0.200 2100 K C -0.166 176.487 176.600 0.089 0.000 1.107 2100 K CA -0.747 55.606 56.287 0.110 0.000 0.923 2100 K CB 0.268 32.828 32.500 0.100 0.000 0.787 2100 K HN 0.176 nan 8.250 nan 0.000 0.481 2101 K N 1.842 122.297 120.400 0.091 0.000 2.307 2101 K HA 0.192 4.512 4.320 0.000 0.000 0.240 2101 K C 0.875 177.517 176.600 0.070 0.000 1.214 2101 K CA 0.963 57.293 56.287 0.072 0.000 1.149 2101 K CB -0.354 32.187 32.500 0.068 0.000 1.668 2101 K HN 0.625 nan 8.250 nan 0.000 0.314 2102 G N 2.843 111.682 108.800 0.064 0.000 3.181 2102 G HA2 -0.455 3.505 3.960 0.000 0.000 0.322 2102 G HA3 -0.455 3.505 3.960 0.000 0.000 0.322 2102 G C 1.091 176.020 174.900 0.049 0.000 1.246 2102 G CA 0.314 45.450 45.100 0.060 0.000 0.989 2102 G HN 0.540 nan 8.290 nan 0.000 0.607 2103 N N 2.475 121.206 118.700 0.053 0.000 2.244 2103 N HA -0.056 4.684 4.740 0.000 0.000 0.183 2103 N C 1.496 177.035 175.510 0.049 0.000 1.016 2103 N CA 1.627 54.703 53.050 0.043 0.000 0.866 2103 N CB -0.454 38.071 38.487 0.063 0.000 0.980 2103 N HN 0.855 nan 8.380 nan 0.000 0.430 2104 N N -0.046 118.727 118.700 0.122 0.000 2.994 2104 N HA 0.336 5.076 4.740 0.000 0.000 0.306 2104 N C -0.826 174.811 175.510 0.212 0.000 1.348 2104 N CA -0.361 52.865 53.050 0.292 0.000 1.109 2104 N CB 0.629 39.294 38.487 0.296 0.000 1.415 2104 N HN -0.062 nan 8.380 nan 0.000 0.529 2105 A N 1.094 123.852 122.820 -0.103 0.000 2.294 2105 A HA 0.608 4.928 4.320 0.000 0.000 0.316 2105 A C -1.071 176.344 177.584 -0.282 0.000 1.359 2105 A CA -0.418 51.588 52.037 -0.052 0.000 0.956 2105 A CB -0.170 18.839 19.000 0.015 0.000 1.155 2105 A HN 0.421 nan 8.150 nan 0.000 0.544 2106 F N 0.605 120.645 119.950 0.151 0.000 2.650 2106 F HA 0.636 5.163 4.527 0.000 0.000 0.320 2106 F C 0.508 176.330 175.800 0.036 0.000 1.091 2106 F CA -0.677 57.414 58.000 0.152 0.000 0.962 2106 F CB 2.044 41.097 39.000 0.088 0.000 1.363 2106 F HN 0.391 nan 8.300 nan 0.000 0.482 2107 R N 1.206 121.838 120.500 0.220 0.000 2.451 2107 R HA 0.604 4.944 4.340 0.000 0.000 0.307 2107 R C -1.721 174.495 176.300 -0.140 0.000 0.965 2107 R CA -0.737 55.277 56.100 -0.143 0.000 0.865 2107 R CB 2.155 32.196 30.300 -0.432 0.000 1.174 2107 R HN 0.375 nan 8.270 nan 0.000 0.455 2108 V N 4.794 124.539 119.914 -0.281 0.000 2.432 2108 V HA 0.334 4.454 4.120 0.000 0.000 0.275 2108 V C -0.623 175.160 176.094 -0.520 0.000 1.043 2108 V CA -0.253 61.871 62.300 -0.292 0.000 0.925 2108 V CB 0.650 32.360 31.823 -0.188 0.000 0.985 2108 V HN 0.578 nan 8.190 nan 0.000 0.466 2109 Y N 3.375 123.326 120.300 -0.582 0.000 2.570 2109 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 2109 Y C 0.210 175.855 175.900 -0.425 0.000 1.014 2109 Y CA -0.923 56.834 58.100 -0.572 0.000 1.063 2109 Y CB 1.994 39.977 38.460 -0.795 0.000 1.272 2109 Y HN 0.494 nan 8.280 nan 0.000 0.477 2110 R N 2.673 123.227 120.500 0.090 0.000 2.574 2110 R HA 0.537 4.877 4.340 0.000 0.000 0.288 2110 R C -1.777 174.692 176.300 0.281 0.000 1.004 2110 R CA -0.651 55.575 56.100 0.210 0.000 0.895 2110 R CB 1.198 31.567 30.300 0.116 0.000 1.191 2110 R HN 0.808 nan 8.270 nan 0.000 0.444 2111 M N 5.520 125.339 119.600 0.364 0.000 2.105 2111 M HA 0.214 4.694 4.480 0.000 0.000 0.350 2111 M C -0.321 176.079 176.300 0.167 0.000 1.308 2111 M CA -0.735 54.728 55.300 0.272 0.000 1.108 2111 M CB 0.920 33.697 32.600 0.294 0.000 1.622 2111 M HN 0.257 nan 8.290 nan 0.000 0.468 2112 L N 6.679 127.976 121.223 0.123 0.000 2.534 2112 L HA 0.183 4.523 4.340 0.000 0.000 0.271 2112 L C -1.283 175.627 176.870 0.068 0.000 1.178 2112 L CA -0.993 53.896 54.840 0.082 0.000 0.907 2112 L CB -0.983 41.115 42.059 0.065 0.000 1.164 2112 L HN 0.482 nan 8.230 nan 0.000 0.482 2113 P HA 0.000 nan 4.420 nan 0.000 0.216 2113 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2113 P CB 0.000 31.715 31.700 0.026 0.000 0.726