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 1w6m_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ASGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 2001 A HA 0.000 nan 4.320 nan 0.000 0.244 2001 A C 0.000 177.614 177.584 0.051 0.000 1.274 2001 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2001 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2002 S N 0.291 116.027 115.700 0.061 0.000 2.580 2002 S HA 0.503 4.973 4.470 -0.001 0.000 0.261 2002 S C 0.984 175.623 174.600 0.064 0.000 1.366 2002 S CA 0.335 58.581 58.200 0.076 0.000 0.996 2002 S CB 0.440 63.694 63.200 0.088 0.000 0.902 2002 S HN 1.483 nan 8.310 nan 0.000 0.566 2003 G N -0.559 108.287 108.800 0.076 0.000 2.508 2003 G HA2 0.443 4.402 3.960 -0.001 0.000 0.278 2003 G HA3 0.443 4.402 3.960 -0.001 0.000 0.278 2003 G C -0.218 174.701 174.900 0.032 0.000 1.389 2003 G CA -1.109 44.022 45.100 0.051 0.000 1.050 2003 G HN 0.932 nan 8.290 nan 0.000 0.522 2004 L N -0.580 120.645 121.223 0.003 0.000 2.483 2004 L HA 0.423 4.762 4.340 -0.001 0.000 0.276 2004 L C -0.654 176.207 176.870 -0.015 0.000 1.213 2004 L CA -0.245 54.589 54.840 -0.010 0.000 0.843 2004 L CB 0.770 42.808 42.059 -0.036 0.000 1.107 2004 L HN 0.122 nan 8.230 nan 0.000 0.487 2005 V N 4.808 124.710 119.914 -0.019 0.000 2.483 2005 V HA 0.692 4.812 4.120 -0.001 0.000 0.297 2005 V C -0.154 175.909 176.094 -0.051 0.000 1.027 2005 V CA -0.388 61.877 62.300 -0.059 0.000 0.855 2005 V CB 1.400 33.239 31.823 0.026 0.000 0.995 2005 V HN 0.913 nan 8.190 nan 0.000 0.424 2006 A N 3.843 126.592 122.820 -0.118 0.000 2.355 2006 A HA 0.975 5.294 4.320 -0.001 0.000 0.317 2006 A C -0.098 177.484 177.584 -0.004 0.000 1.094 2006 A CA -0.337 51.682 52.037 -0.029 0.000 0.764 2006 A CB 1.793 20.798 19.000 0.008 0.000 1.230 2006 A HN 1.054 nan 8.150 nan 0.000 0.448 2007 S N 1.051 116.796 115.700 0.075 0.000 2.671 2007 S HA 0.656 5.126 4.470 -0.001 0.000 0.299 2007 S C -0.026 174.628 174.600 0.089 0.000 1.116 2007 S CA -0.608 57.671 58.200 0.131 0.000 0.912 2007 S CB 1.022 64.320 63.200 0.164 0.000 1.130 2007 S HN 0.930 nan 8.310 nan 0.000 0.501 2008 N N -0.768 117.984 118.700 0.087 0.000 2.725 2008 N HA -0.127 4.613 4.740 -0.001 0.000 0.249 2008 N C 0.179 175.709 175.510 0.033 0.000 1.103 2008 N CA 0.592 53.672 53.050 0.050 0.000 0.707 2008 N CB -1.434 37.070 38.487 0.027 0.000 1.043 2008 N HN 0.571 nan 8.380 nan 0.000 0.553 2009 L N 0.566 121.833 121.223 0.075 0.000 2.083 2009 L HA 0.015 4.354 4.340 -0.001 0.000 0.209 2009 L C 1.092 177.991 176.870 0.049 0.000 1.083 2009 L CA 1.572 56.473 54.840 0.102 0.000 0.752 2009 L CB -0.543 41.637 42.059 0.203 0.000 0.899 2009 L HN 0.574 nan 8.230 nan 0.000 0.433 2010 N N -0.830 117.910 118.700 0.066 0.000 2.714 2010 N HA -0.257 4.483 4.740 -0.001 0.000 0.252 2010 N C -0.434 175.143 175.510 0.111 0.000 1.014 2010 N CA 0.451 53.538 53.050 0.063 0.000 0.735 2010 N CB -1.161 37.331 38.487 0.008 0.000 0.924 2010 N HN 0.198 nan 8.380 nan 0.000 0.540 2011 L N 0.573 121.913 121.223 0.195 0.000 2.360 2011 L HA 0.318 4.658 4.340 -0.001 0.000 0.276 2011 L C 0.343 177.433 176.870 0.367 0.000 1.121 2011 L CA 0.277 55.295 54.840 0.296 0.000 0.845 2011 L CB 0.481 42.740 42.059 0.334 0.000 1.143 2011 L HN 0.113 nan 8.230 nan 0.000 0.452 2012 K N 5.757 126.317 120.400 0.267 0.000 2.123 2012 K HA 0.501 4.820 4.320 -0.001 0.000 0.248 2012 K C -2.413 174.121 176.600 -0.111 0.000 0.969 2012 K CA -1.841 54.543 56.287 0.162 0.000 0.882 2012 K CB 0.793 33.328 32.500 0.057 0.000 1.080 2012 K HN 0.396 nan 8.250 nan 0.000 0.441 2013 P HA -0.088 nan 4.420 nan 0.000 0.262 2013 P C 0.526 177.564 177.300 -0.437 0.000 1.182 2013 P CA 1.119 63.643 63.100 -0.960 0.000 0.761 2013 P CB 0.449 31.765 31.700 -0.640 0.000 0.795 2014 G N 1.973 110.543 108.800 -0.384 0.000 2.258 2014 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.233 2014 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.233 2014 G C 0.040 174.889 174.900 -0.085 0.000 1.006 2014 G CA -0.331 44.664 45.100 -0.176 0.000 0.620 2014 G HN 0.553 nan 8.290 nan 0.000 0.511 2015 E N 0.075 120.245 120.200 -0.051 0.000 2.366 2015 E HA 0.432 4.782 4.350 -0.001 0.000 0.266 2015 E C -0.006 176.630 176.600 0.060 0.000 1.051 2015 E CA -0.035 56.388 56.400 0.039 0.000 0.884 2015 E CB 1.667 31.432 29.700 0.109 0.000 1.006 2015 E HN 0.327 nan 8.360 nan 0.000 0.417 2016 C N 4.120 123.450 119.300 0.050 0.000 2.273 2016 C HA 0.443 4.902 4.460 -0.001 0.000 0.328 2016 C C -0.612 174.374 174.990 -0.007 0.000 1.275 2016 C CA -0.666 58.363 59.018 0.020 0.000 1.704 2016 C CB -0.709 27.029 27.740 -0.004 0.000 2.326 2016 C HN 0.594 nan 8.230 nan 0.000 0.517 2017 L N 7.498 128.696 121.223 -0.042 0.000 2.262 2017 L HA 0.591 4.931 4.340 -0.001 0.000 0.288 2017 L C -0.088 176.685 176.870 -0.162 0.000 1.035 2017 L CA 0.203 54.944 54.840 -0.164 0.000 0.820 2017 L CB 0.332 42.310 42.059 -0.134 0.000 1.204 2017 L HN 0.691 nan 8.230 nan 0.000 0.424 2018 R N 4.328 124.711 120.500 -0.194 0.000 2.295 2018 R HA 0.675 5.015 4.340 -0.001 0.000 0.324 2018 R C -1.281 174.942 176.300 -0.127 0.000 0.968 2018 R CA -0.731 55.295 56.100 -0.123 0.000 0.837 2018 R CB 1.789 32.037 30.300 -0.085 0.000 1.133 2018 R HN 0.448 nan 8.270 nan 0.000 0.450 2019 V N 3.803 123.684 119.914 -0.054 0.000 2.448 2019 V HA 0.454 4.573 4.120 -0.001 0.000 0.295 2019 V C -0.147 175.996 176.094 0.082 0.000 1.025 2019 V CA -0.833 61.466 62.300 -0.001 0.000 0.859 2019 V CB 1.680 33.547 31.823 0.074 0.000 0.988 2019 V HN 0.666 nan 8.190 nan 0.000 0.431 2020 R N 2.840 123.347 120.500 0.012 0.000 2.480 2020 R HA 0.761 5.100 4.340 -0.001 0.000 0.306 2020 R C -0.250 175.957 176.300 -0.156 0.000 0.958 2020 R CA -0.198 55.912 56.100 0.016 0.000 0.861 2020 R CB 1.909 32.204 30.300 -0.010 0.000 1.171 2020 R HN 0.933 nan 8.270 nan 0.000 0.445 2021 G N 2.104 110.756 108.800 -0.247 0.000 2.708 2021 G HA2 0.300 4.259 3.960 -0.001 0.000 0.289 2021 G HA3 0.300 4.259 3.960 -0.001 0.000 0.289 2021 G C -1.469 173.212 174.900 -0.365 0.000 1.416 2021 G CA -0.656 44.026 45.100 -0.697 0.000 0.829 2021 G HN 0.548 nan 8.290 nan 0.000 0.480 2022 E N -0.047 119.940 120.200 -0.354 0.000 2.134 2022 E HA 0.403 4.753 4.350 -0.001 0.000 0.278 2022 E C -0.462 176.090 176.600 -0.080 0.000 0.959 2022 E CA -0.553 55.766 56.400 -0.135 0.000 0.783 2022 E CB 2.431 32.067 29.700 -0.107 0.000 1.095 2022 E HN 0.176 nan 8.360 nan 0.000 0.399 2023 V N 3.080 123.004 119.914 0.016 0.000 2.470 2023 V HA 0.130 4.250 4.120 -0.001 0.000 0.276 2023 V C 0.609 176.716 176.094 0.021 0.000 1.040 2023 V CA -0.453 61.865 62.300 0.030 0.000 1.008 2023 V CB 0.659 32.542 31.823 0.100 0.000 0.990 2023 V HN 0.800 nan 8.190 nan 0.000 0.477 2024 A N 9.072 131.912 122.820 0.033 0.000 2.587 2024 A HA 0.186 4.505 4.320 -0.001 0.000 0.235 2024 A C -0.289 177.286 177.584 -0.016 0.000 1.044 2024 A CA -0.428 51.618 52.037 0.014 0.000 0.754 2024 A CB -0.172 18.851 19.000 0.039 0.000 0.968 2024 A HN 0.772 nan 8.150 nan 0.000 0.509 2025 P HA -0.170 nan 4.420 nan 0.000 0.219 2025 P C 0.359 177.619 177.300 -0.068 0.000 1.146 2025 P CA 1.761 64.832 63.100 -0.049 0.000 0.808 2025 P CB 0.060 31.741 31.700 -0.032 0.000 0.779 2026 D N -1.236 119.138 120.400 -0.043 0.000 2.559 2026 D HA 0.225 4.864 4.640 -0.001 0.000 0.234 2026 D C 0.124 176.410 176.300 -0.023 0.000 1.226 2026 D CA -0.657 53.318 54.000 -0.041 0.000 0.830 2026 D CB -0.182 40.606 40.800 -0.020 0.000 1.028 2026 D HN -0.025 nan 8.370 nan 0.000 0.492 2027 A N 0.982 123.788 122.820 -0.023 0.000 2.440 2027 A HA 0.261 4.580 4.320 -0.001 0.000 0.251 2027 A C 1.113 178.770 177.584 0.121 0.000 1.089 2027 A CA -0.366 51.718 52.037 0.078 0.000 0.779 2027 A CB 0.741 19.853 19.000 0.187 0.000 1.022 2027 A HN -0.019 nan 8.150 nan 0.000 0.492 2028 K N 0.787 121.299 120.400 0.187 0.000 2.379 2028 K HA 0.138 4.458 4.320 -0.001 0.000 0.194 2028 K C 0.384 177.201 176.600 0.363 0.000 1.031 2028 K CA 1.069 57.481 56.287 0.208 0.000 1.037 2028 K CB -0.268 32.270 32.500 0.063 0.000 0.824 2028 K HN 1.034 nan 8.250 nan 0.000 0.516 2029 S N -0.597 115.351 115.700 0.414 0.000 2.683 2029 S HA 0.579 5.048 4.470 -0.001 0.000 0.264 2029 S C -1.390 173.382 174.600 0.288 0.000 1.066 2029 S CA -1.235 57.104 58.200 0.231 0.000 0.846 2029 S CB 0.530 63.735 63.200 0.009 0.000 1.114 2029 S HN 0.152 nan 8.310 nan 0.000 0.476 2030 F N -0.940 118.957 119.950 -0.088 0.000 2.693 2030 F HA 0.891 5.418 4.527 -0.001 0.000 0.309 2030 F C -2.034 173.627 175.800 -0.232 0.000 1.129 2030 F CA -1.063 56.884 58.000 -0.087 0.000 0.948 2030 F CB 1.002 39.979 39.000 -0.038 0.000 1.315 2030 F HN 0.589 nan 8.300 nan 0.000 0.447 2031 V N 3.270 123.249 119.914 0.108 0.000 2.823 2031 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 2031 V C -1.140 175.040 176.094 0.142 0.000 1.072 2031 V CA -0.825 61.429 62.300 -0.076 0.000 0.937 2031 V CB 2.000 33.818 31.823 -0.008 0.000 1.013 2031 V HN 0.929 nan 8.190 nan 0.000 0.430 2032 L N 3.964 125.229 121.223 0.069 0.000 2.406 2032 L HA 0.597 4.936 4.340 -0.001 0.000 0.270 2032 L C -1.164 175.787 176.870 0.135 0.000 0.982 2032 L CA -0.322 54.625 54.840 0.177 0.000 0.843 2032 L CB 1.776 43.958 42.059 0.205 0.000 1.225 2032 L HN 0.668 nan 8.230 nan 0.000 0.412 2033 N N 5.469 124.263 118.700 0.158 0.000 2.405 2033 N HA 0.704 5.443 4.740 -0.001 0.000 0.299 2033 N C -1.056 174.531 175.510 0.130 0.000 1.075 2033 N CA -0.311 52.864 53.050 0.208 0.000 0.884 2033 N CB 2.643 41.326 38.487 0.327 0.000 1.194 2033 N HN 0.507 nan 8.380 nan 0.000 0.491 2034 L N 0.350 121.666 121.223 0.154 0.000 2.422 2034 L HA 0.809 5.149 4.340 -0.001 0.000 0.264 2034 L C 0.596 177.555 176.870 0.149 0.000 0.984 2034 L CA -0.630 54.275 54.840 0.108 0.000 0.819 2034 L CB 2.288 44.361 42.059 0.023 0.000 1.330 2034 L HN 0.733 nan 8.230 nan 0.000 0.410 2035 G N 1.179 110.075 108.800 0.160 0.000 2.455 2035 G HA2 0.057 4.016 3.960 -0.001 0.000 0.223 2035 G HA3 0.057 4.016 3.960 -0.001 0.000 0.223 2035 G C -0.396 174.565 174.900 0.103 0.000 1.226 2035 G CA -0.439 44.719 45.100 0.097 0.000 0.948 2035 G HN 0.449 nan 8.290 nan 0.000 0.478 2036 K N 0.086 120.500 120.400 0.024 0.000 2.099 2036 K HA 0.235 4.554 4.320 -0.001 0.000 0.203 2036 K C 0.290 176.842 176.600 -0.081 0.000 1.047 2036 K CA 1.814 58.097 56.287 -0.007 0.000 0.963 2036 K CB 0.047 32.522 32.500 -0.042 0.000 0.759 2036 K HN 0.660 nan 8.250 nan 0.000 0.451 2037 D N -2.747 117.487 120.400 -0.277 0.000 2.851 2037 D HA -0.035 4.605 4.640 -0.001 0.000 0.339 2037 D C 0.372 176.152 176.300 -0.866 0.000 1.347 2037 D CA -0.415 53.165 54.000 -0.700 0.000 0.888 2037 D CB 0.444 41.015 40.800 -0.382 0.000 1.431 2037 D HN -0.136 nan 8.370 nan 0.000 0.509 2038 S N -0.958 114.210 115.700 -0.887 0.000 2.469 2038 S HA -0.145 4.324 4.470 -0.001 0.000 0.238 2038 S C 0.758 175.204 174.600 -0.256 0.000 0.998 2038 S CA 0.850 58.785 58.200 -0.440 0.000 0.957 2038 S CB -0.604 62.466 63.200 -0.216 0.000 0.764 2038 S HN 0.469 nan 8.310 nan 0.000 0.514 2039 N N 1.788 120.328 118.700 -0.265 0.000 2.254 2039 N HA 0.166 4.905 4.740 -0.001 0.000 0.190 2039 N C -0.625 174.740 175.510 -0.241 0.000 1.107 2039 N CA 0.104 53.009 53.050 -0.241 0.000 0.869 2039 N CB 0.128 38.501 38.487 -0.189 0.000 0.983 2039 N HN 0.467 nan 8.380 nan 0.000 0.487 2040 N N 1.062 119.637 118.700 -0.208 0.000 2.664 2040 N HA 0.268 5.007 4.740 -0.001 0.000 0.257 2040 N C -1.114 174.343 175.510 -0.089 0.000 1.108 2040 N CA -0.133 52.828 53.050 -0.148 0.000 0.822 2040 N CB 1.804 40.223 38.487 -0.114 0.000 1.199 2040 N HN -0.020 nan 8.380 nan 0.000 0.529 2041 L N 1.322 122.502 121.223 -0.072 0.000 2.296 2041 L HA 0.385 4.724 4.340 -0.001 0.000 0.286 2041 L C 1.765 178.689 176.870 0.090 0.000 1.023 2041 L CA -0.856 54.008 54.840 0.041 0.000 0.812 2041 L CB 1.442 43.553 42.059 0.086 0.000 1.223 2041 L HN 0.557 nan 8.230 nan 0.000 0.421 2042 C N 1.759 121.117 119.300 0.096 0.000 2.514 2042 C HA 0.378 4.837 4.460 -0.001 0.000 0.271 2042 C C 0.325 175.463 174.990 0.247 0.000 1.399 2042 C CA -0.248 58.852 59.018 0.136 0.000 1.765 2042 C CB -0.584 27.173 27.740 0.028 0.000 1.893 2042 C HN 0.645 nan 8.230 nan 0.000 0.531 2043 L N 0.663 121.993 121.223 0.177 0.000 2.580 2043 L HA 0.483 4.822 4.340 -0.001 0.000 0.266 2043 L C -1.235 175.731 176.870 0.160 0.000 0.955 2043 L CA -0.484 54.424 54.840 0.113 0.000 0.886 2043 L CB 0.932 43.024 42.059 0.056 0.000 1.263 2043 L HN 0.389 nan 8.230 nan 0.000 0.406 2044 H N 4.984 124.073 119.070 0.032 0.000 2.683 2044 H HA 0.401 4.956 4.556 -0.001 0.000 0.270 2044 H C -1.631 173.684 175.328 -0.022 0.000 1.201 2044 H CA -0.486 55.620 56.048 0.097 0.000 1.277 2044 H CB 0.437 30.355 29.762 0.261 0.000 1.400 2044 H HN 0.502 nan 8.280 nan 0.000 0.504 2045 F N 5.036 124.769 119.950 -0.362 0.000 2.404 2045 F HA 0.245 4.771 4.527 -0.000 0.000 0.359 2045 F C -0.213 175.199 175.800 -0.647 0.000 1.134 2045 F CA -0.220 57.531 58.000 -0.414 0.000 1.160 2045 F CB 0.175 39.012 39.000 -0.272 0.000 1.186 2045 F HN 0.664 nan 8.300 nan 0.000 0.526 2046 N N 7.887 125.950 118.700 -1.062 0.000 2.804 2046 N HA 0.341 5.080 4.740 -0.001 0.000 0.251 2046 N C -2.968 171.931 175.510 -1.019 0.000 1.250 2046 N CA -1.850 50.595 53.050 -1.008 0.000 0.820 2046 N CB 1.044 39.074 38.487 -0.762 0.000 1.156 2046 N HN 0.204 nan 8.380 nan 0.000 0.512 2047 P HA 0.138 nan 4.420 nan 0.000 0.271 2047 P C -1.036 175.827 177.300 -0.728 0.000 1.220 2047 P CA 0.143 62.583 63.100 -1.101 0.000 0.768 2047 P CB 0.614 31.264 31.700 -1.749 0.000 0.848 2048 R N 3.178 123.448 120.500 -0.384 0.000 2.360 2048 R HA 0.353 4.692 4.340 -0.001 0.000 0.318 2048 R C 0.381 176.455 176.300 -0.377 0.000 0.950 2048 R CA -0.403 55.504 56.100 -0.323 0.000 0.837 2048 R CB 0.693 30.865 30.300 -0.215 0.000 1.165 2048 R HN 0.438 nan 8.270 nan 0.000 0.458 2049 F N 1.031 120.973 119.950 -0.013 0.000 2.118 2049 F HA -0.006 4.520 4.527 -0.001 0.000 0.293 2049 F C 1.137 176.850 175.800 -0.146 0.000 1.102 2049 F CA 0.784 58.744 58.000 -0.066 0.000 1.247 2049 F CB 0.329 39.380 39.000 0.085 0.000 1.017 2049 F HN 0.436 nan 8.300 nan 0.000 0.475 2050 N N -0.137 118.624 118.700 0.102 0.000 2.976 2050 N HA 0.475 5.215 4.740 -0.001 0.000 0.220 2050 N C -1.801 173.690 175.510 -0.033 0.000 1.428 2050 N CA -0.074 52.977 53.050 0.002 0.000 0.748 2050 N CB 0.371 38.867 38.487 0.015 0.000 1.484 2050 N HN 0.122 nan 8.380 nan 0.000 0.578 2051 A N 1.595 124.368 122.820 -0.079 0.000 2.589 2051 A HA 0.482 4.801 4.320 -0.001 0.000 0.296 2051 A C -0.038 177.469 177.584 -0.128 0.000 1.062 2051 A CA -0.355 51.568 52.037 -0.189 0.000 0.686 2051 A CB 0.770 19.642 19.000 -0.214 0.000 1.282 2051 A HN 0.722 nan 8.150 nan 0.000 0.404 2052 H N 0.321 119.355 119.070 -0.060 0.000 2.861 2052 H HA -0.252 4.303 4.556 -0.001 0.000 0.289 2052 H C 1.432 176.717 175.328 -0.073 0.000 1.176 2052 H CA 2.127 58.133 56.048 -0.070 0.000 1.146 2052 H CB -1.401 28.305 29.762 -0.094 0.000 1.330 2052 H HN 2.506 nan 8.280 nan 0.000 0.379 2053 G N -0.500 108.294 108.800 -0.010 0.000 2.176 2053 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.253 2053 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.253 2053 G C -0.092 174.781 174.900 -0.046 0.000 0.979 2053 G CA 0.417 45.501 45.100 -0.027 0.000 0.641 2053 G HN 0.518 nan 8.290 nan 0.000 0.530 2054 D N 0.381 120.749 120.400 -0.054 0.000 2.268 2054 D HA 0.745 5.385 4.640 -0.001 0.000 0.249 2054 D C 0.251 176.473 176.300 -0.130 0.000 1.008 2054 D CA 0.623 54.565 54.000 -0.096 0.000 0.939 2054 D CB 1.719 42.452 40.800 -0.111 0.000 1.170 2054 D HN 0.837 nan 8.370 nan 0.000 0.468 2055 A N 1.367 124.079 122.820 -0.179 0.000 2.381 2055 A HA 0.408 4.728 4.320 -0.001 0.000 0.299 2055 A C -0.053 177.280 177.584 -0.418 0.000 1.049 2055 A CA -0.714 51.187 52.037 -0.227 0.000 0.715 2055 A CB 0.553 19.459 19.000 -0.156 0.000 1.222 2055 A HN 0.559 nan 8.150 nan 0.000 0.428 2056 N N 0.897 119.183 118.700 -0.689 0.000 2.701 2056 N HA -0.137 4.603 4.740 -0.001 0.000 0.250 2056 N C -0.325 174.199 175.510 -1.644 0.000 1.046 2056 N CA 1.867 53.880 53.050 -1.729 0.000 0.733 2056 N CB -0.923 36.952 38.487 -1.020 0.000 0.973 2056 N HN 0.693 nan 8.380 nan 0.000 0.541 2057 T N 0.728 114.785 114.554 -0.827 0.000 2.829 2057 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 2057 T C 0.850 175.486 174.700 -0.106 0.000 0.999 2057 T CA -0.513 61.416 62.100 -0.285 0.000 0.983 2057 T CB 1.835 70.563 68.868 -0.234 0.000 0.968 2057 T HN 0.047 nan 8.240 nan 0.000 0.446 2058 I N 3.189 123.739 120.570 -0.034 0.000 2.312 2058 I HA 0.316 4.486 4.170 -0.001 0.000 0.291 2058 I C -0.350 175.578 176.117 -0.314 0.000 1.031 2058 I CA -0.614 60.526 61.300 -0.266 0.000 1.293 2058 I CB 0.890 38.728 38.000 -0.270 0.000 1.403 2058 I HN 0.228 nan 8.210 nan 0.000 0.484 2059 V N 6.285 125.967 119.914 -0.387 0.000 2.398 2059 V HA 0.349 4.468 4.120 -0.001 0.000 0.286 2059 V C -0.186 175.708 176.094 -0.333 0.000 1.026 2059 V CA -0.453 61.669 62.300 -0.297 0.000 0.868 2059 V CB 1.542 33.209 31.823 -0.261 0.000 0.982 2059 V HN 0.797 nan 8.190 nan 0.000 0.443 2060 C N 4.621 123.784 119.300 -0.228 0.000 2.456 2060 C HA 0.823 5.283 4.460 -0.001 0.000 0.325 2060 C C 0.124 175.001 174.990 -0.187 0.000 1.217 2060 C CA -0.490 58.339 59.018 -0.315 0.000 1.687 2060 C CB 1.468 28.938 27.740 -0.450 0.000 2.270 2060 C HN 0.962 nan 8.230 nan 0.000 0.499 2061 N N 0.079 118.685 118.700 -0.156 0.000 3.046 2061 N HA 0.560 5.299 4.740 -0.001 0.000 0.243 2061 N C -1.141 174.631 175.510 0.437 0.000 1.452 2061 N CA -0.176 53.040 53.050 0.277 0.000 0.882 2061 N CB 2.113 40.751 38.487 0.252 0.000 1.425 2061 N HN 0.796 nan 8.380 nan 0.000 0.517 2062 S N -0.129 115.923 115.700 0.586 0.000 2.648 2062 S HA 0.682 5.152 4.470 -0.001 0.000 0.305 2062 S C -0.867 173.881 174.600 0.245 0.000 1.094 2062 S CA -0.751 57.706 58.200 0.429 0.000 0.983 2062 S CB 2.262 65.697 63.200 0.393 0.000 1.101 2062 S HN 0.537 nan 8.310 nan 0.000 0.514 2063 K N 0.829 121.207 120.400 -0.037 0.000 2.613 2063 K HA 0.322 4.642 4.320 -0.001 0.000 0.248 2063 K C -2.152 174.311 176.600 -0.229 0.000 0.959 2063 K CA -0.313 55.742 56.287 -0.386 0.000 0.855 2063 K CB 1.218 33.174 32.500 -0.907 0.000 1.143 2063 K HN 0.718 nan 8.250 nan 0.000 0.437 2064 D N 3.507 123.804 120.400 -0.173 0.000 2.381 2064 D HA 0.135 4.775 4.640 -0.001 0.000 0.235 2064 D C -0.506 175.714 176.300 -0.132 0.000 1.068 2064 D CA 0.123 54.054 54.000 -0.114 0.000 0.832 2064 D CB 1.142 41.910 40.800 -0.053 0.000 1.101 2064 D HN 0.725 nan 8.370 nan 0.000 0.515 2065 D N 3.302 123.625 120.400 -0.129 0.000 2.701 2065 D HA -0.206 4.434 4.640 -0.001 0.000 0.235 2065 D C 1.060 177.271 176.300 -0.149 0.000 1.155 2065 D CA 2.185 56.114 54.000 -0.119 0.000 0.649 2065 D CB -1.027 39.724 40.800 -0.080 0.000 1.050 2065 D HN 0.829 nan 8.370 nan 0.000 0.425 2066 G N -1.817 106.849 108.800 -0.223 0.000 2.253 2066 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.251 2066 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.251 2066 G C 0.483 175.177 174.900 -0.342 0.000 0.998 2066 G CA 0.571 45.506 45.100 -0.276 0.000 0.621 2066 G HN 1.477 nan 8.290 nan 0.000 0.524 2067 A N -0.035 122.631 122.820 -0.256 0.000 2.289 2067 A HA 0.604 4.923 4.320 -0.001 0.000 0.298 2067 A C 0.014 177.485 177.584 -0.189 0.000 1.208 2067 A CA -0.365 51.564 52.037 -0.181 0.000 0.845 2067 A CB 0.243 19.203 19.000 -0.067 0.000 1.125 2067 A HN 0.538 nan 8.150 nan 0.000 0.517 2068 W N 2.126 123.409 121.300 -0.029 0.000 2.190 2068 W HA 0.444 5.104 4.660 -0.001 0.000 0.330 2068 W C 1.043 177.564 176.519 0.004 0.000 1.299 2068 W CA 0.629 57.958 57.345 -0.026 0.000 1.215 2068 W CB 1.059 30.486 29.460 -0.055 0.000 1.147 2068 W HN 0.934 nan 8.180 nan 0.000 0.563 2069 G N 0.839 109.831 108.800 0.321 0.000 2.574 2069 G HA2 0.367 4.326 3.960 -0.001 0.000 0.248 2069 G HA3 0.367 4.326 3.960 -0.001 0.000 0.248 2069 G C -0.768 174.248 174.900 0.194 0.000 1.422 2069 G CA -0.691 44.534 45.100 0.207 0.000 1.051 2069 G HN 0.266 nan 8.290 nan 0.000 0.560 2070 T N 1.482 116.125 114.554 0.149 0.000 2.780 2070 T HA 0.298 4.647 4.350 -0.001 0.000 0.294 2070 T C 0.142 174.940 174.700 0.162 0.000 0.949 2070 T CA 0.006 62.176 62.100 0.117 0.000 1.074 2070 T CB 0.852 69.766 68.868 0.075 0.000 0.910 2070 T HN 0.427 nan 8.240 nan 0.000 0.501 2071 E N 2.624 122.892 120.200 0.113 0.000 2.404 2071 E HA 0.151 4.500 4.350 -0.001 0.000 0.261 2071 E C 0.036 176.717 176.600 0.134 0.000 1.074 2071 E CA -0.139 56.329 56.400 0.113 0.000 0.917 2071 E CB 0.602 30.303 29.700 0.001 0.000 0.965 2071 E HN 0.516 nan 8.360 nan 0.000 0.433 2072 Q N 1.501 121.403 119.800 0.169 0.000 2.323 2072 Q HA 0.377 4.717 4.340 -0.001 0.000 0.271 2072 Q C -0.847 175.168 176.000 0.025 0.000 1.048 2072 Q CA -0.575 55.318 55.803 0.149 0.000 0.792 2072 Q CB 2.343 31.278 28.738 0.328 0.000 1.280 2072 Q HN 0.283 nan 8.270 nan 0.000 0.441 2073 R N 1.381 121.865 120.500 -0.027 0.000 2.460 2073 R HA 0.332 4.671 4.340 -0.001 0.000 0.303 2073 R C -0.417 175.803 176.300 -0.133 0.000 0.968 2073 R CA -0.806 55.235 56.100 -0.098 0.000 0.889 2073 R CB 1.325 31.572 30.300 -0.088 0.000 1.123 2073 R HN 0.451 nan 8.270 nan 0.000 0.455 2074 E N 0.979 121.047 120.200 -0.219 0.000 2.314 2074 E HA 0.161 4.510 4.350 -0.001 0.000 0.262 2074 E C 0.415 176.919 176.600 -0.160 0.000 1.093 2074 E CA -0.257 55.978 56.400 -0.274 0.000 0.908 2074 E CB 1.240 30.642 29.700 -0.496 0.000 1.091 2074 E HN 0.726 nan 8.360 nan 0.000 0.425 2075 A N 0.880 123.617 122.820 -0.138 0.000 2.169 2075 A HA 0.108 4.428 4.320 -0.001 0.000 0.212 2075 A C 0.852 178.320 177.584 -0.194 0.000 1.153 2075 A CA 0.645 52.611 52.037 -0.118 0.000 0.756 2075 A CB -0.110 18.871 19.000 -0.033 0.000 0.813 2075 A HN 0.321 nan 8.150 nan 0.000 0.471 2076 V N -6.302 113.440 119.914 -0.287 0.000 3.158 2076 V HA 0.851 4.971 4.120 -0.001 0.000 0.311 2076 V C -0.690 175.395 176.094 -0.015 0.000 1.181 2076 V CA -1.125 61.029 62.300 -0.245 0.000 1.054 2076 V CB 1.754 33.250 31.823 -0.545 0.000 1.085 2076 V HN 0.265 nan 8.190 nan 0.000 0.446 2077 F N 2.729 122.595 119.950 -0.140 0.000 2.946 2077 F HA 0.568 5.094 4.527 -0.001 0.000 0.375 2077 F C -2.455 173.327 175.800 -0.031 0.000 1.320 2077 F CA -1.101 56.878 58.000 -0.035 0.000 1.181 2077 F CB 1.853 40.833 39.000 -0.035 0.000 2.051 2077 F HN 0.515 nan 8.300 nan 0.000 0.622 2078 P HA 0.232 nan 4.420 nan 0.000 0.214 2078 P C -1.050 175.822 177.300 -0.713 0.000 1.807 2078 P CA 0.363 63.215 63.100 -0.414 0.000 0.921 2078 P CB -0.467 30.994 31.700 -0.399 0.000 1.835 2079 F N -0.218 119.577 119.950 -0.257 0.000 2.588 2079 F HA 0.563 5.089 4.527 -0.001 0.000 0.314 2079 F C 0.292 176.302 175.800 0.349 0.000 1.069 2079 F CA -0.793 57.166 58.000 -0.068 0.000 0.931 2079 F CB 2.792 41.573 39.000 -0.364 0.000 1.260 2079 F HN -0.107 nan 8.300 nan 0.000 0.465 2080 Q N 2.696 122.861 119.800 0.608 0.000 2.309 2080 Q HA 0.451 4.791 4.340 -0.001 0.000 0.273 2080 Q C -2.948 173.100 176.000 0.081 0.000 1.040 2080 Q CA -2.231 53.787 55.803 0.359 0.000 0.834 2080 Q CB 3.055 31.906 28.738 0.188 0.000 1.345 2080 Q HN 0.177 nan 8.270 nan 0.000 0.414 2081 P HA 0.121 nan 4.420 nan 0.000 0.269 2081 P C -0.216 177.012 177.300 -0.120 0.000 1.215 2081 P CA 1.042 63.910 63.100 -0.387 0.000 0.780 2081 P CB 0.553 31.920 31.700 -0.556 0.000 0.898 2082 G N 0.804 109.566 108.800 -0.064 0.000 2.314 2082 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.292 2082 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.292 2082 G C -0.011 174.891 174.900 0.002 0.000 1.059 2082 G CA 0.340 45.423 45.100 -0.028 0.000 0.982 2082 G HN 0.856 nan 8.290 nan 0.000 0.505 2083 S N -2.776 112.944 115.700 0.033 0.000 2.615 2083 S HA 0.733 5.203 4.470 -0.001 0.000 0.269 2083 S C -0.594 174.050 174.600 0.073 0.000 1.161 2083 S CA -0.449 57.782 58.200 0.051 0.000 0.817 2083 S CB 2.375 65.618 63.200 0.072 0.000 1.131 2083 S HN 1.153 nan 8.310 nan 0.000 0.467 2084 V N 1.278 121.231 119.914 0.064 0.000 2.461 2084 V HA 0.753 4.872 4.120 -0.001 0.000 0.275 2084 V C 0.445 176.618 176.094 0.131 0.000 1.047 2084 V CA 0.249 62.592 62.300 0.071 0.000 0.955 2084 V CB 0.501 32.343 31.823 0.031 0.000 0.988 2084 V HN 1.250 nan 8.190 nan 0.000 0.471 2085 A N 4.429 127.377 122.820 0.215 0.000 2.393 2085 A HA 0.792 5.112 4.320 -0.001 0.000 0.306 2085 A C -0.668 177.110 177.584 0.324 0.000 1.050 2085 A CA -0.645 51.575 52.037 0.305 0.000 0.724 2085 A CB 1.560 20.894 19.000 0.557 0.000 1.248 2085 A HN 0.818 nan 8.150 nan 0.000 0.424 2086 E N 1.240 121.579 120.200 0.232 0.000 2.222 2086 E HA 0.631 4.980 4.350 -0.001 0.000 0.267 2086 E C -1.109 175.589 176.600 0.163 0.000 0.884 2086 E CA -0.711 55.800 56.400 0.184 0.000 0.764 2086 E CB 1.925 31.676 29.700 0.085 0.000 1.169 2086 E HN 0.866 nan 8.360 nan 0.000 0.413 2087 V N 0.528 120.517 119.914 0.125 0.000 2.769 2087 V HA 0.719 4.838 4.120 -0.001 0.000 0.312 2087 V C -0.772 175.292 176.094 -0.051 0.000 1.061 2087 V CA -0.859 61.452 62.300 0.018 0.000 0.931 2087 V CB 1.398 33.155 31.823 -0.111 0.000 1.010 2087 V HN 0.795 nan 8.190 nan 0.000 0.433 2088 C N 4.618 123.864 119.300 -0.089 0.000 2.369 2088 C HA 0.799 5.258 4.460 -0.001 0.000 0.322 2088 C C -0.138 174.775 174.990 -0.128 0.000 1.258 2088 C CA -0.417 58.546 59.018 -0.091 0.000 1.487 2088 C CB 0.070 27.773 27.740 -0.062 0.000 2.165 2088 C HN 0.848 nan 8.230 nan 0.000 0.483 2089 I N 2.212 122.718 120.570 -0.108 0.000 2.608 2089 I HA 0.693 4.862 4.170 -0.001 0.000 0.295 2089 I C 0.081 176.200 176.117 0.002 0.000 1.049 2089 I CA 0.054 61.299 61.300 -0.091 0.000 1.063 2089 I CB 2.288 40.221 38.000 -0.111 0.000 1.248 2089 I HN 0.597 nan 8.210 nan 0.000 0.424 2090 T N 4.671 119.251 114.554 0.044 0.000 2.841 2090 T HA 0.833 5.182 4.350 -0.001 0.000 0.296 2090 T C -1.674 173.173 174.700 0.245 0.000 1.166 2090 T CA -0.411 61.763 62.100 0.124 0.000 1.007 2090 T CB 1.595 70.474 68.868 0.017 0.000 1.253 2090 T HN 0.492 nan 8.240 nan 0.000 0.511 2091 F N 0.551 120.496 119.950 -0.007 0.000 2.741 2091 F HA 0.778 5.305 4.527 0.000 0.000 0.311 2091 F C -1.827 173.979 175.800 0.010 0.000 1.149 2091 F CA -1.184 56.820 58.000 0.006 0.000 0.930 2091 F CB 0.609 39.625 39.000 0.027 0.000 1.312 2091 F HN 0.676 nan 8.300 nan 0.000 0.450 2092 D N -0.068 120.321 120.400 -0.018 0.000 2.592 2092 D HA 0.361 5.001 4.640 -0.001 0.000 0.263 2092 D C 0.343 176.719 176.300 0.125 0.000 1.132 2092 D CA -0.497 53.440 54.000 -0.105 0.000 0.996 2092 D CB 0.972 41.731 40.800 -0.069 0.000 1.442 2092 D HN 0.519 nan 8.370 nan 0.000 0.486 2093 Q N -0.162 119.687 119.800 0.081 0.000 2.297 2093 Q HA -0.018 4.321 4.340 -0.001 0.000 0.208 2093 Q C 1.606 177.664 176.000 0.096 0.000 0.981 2093 Q CA 2.083 57.958 55.803 0.121 0.000 0.876 2093 Q CB -0.805 27.975 28.738 0.070 0.000 0.921 2093 Q HN 0.499 nan 8.270 nan 0.000 0.446 2094 A N 0.048 122.908 122.820 0.068 0.000 1.887 2094 A HA 0.129 4.448 4.320 -0.001 0.000 0.212 2094 A C 0.714 178.328 177.584 0.049 0.000 1.198 2094 A CA 0.640 52.703 52.037 0.043 0.000 0.628 2094 A CB 0.174 19.188 19.000 0.023 0.000 0.847 2094 A HN 0.347 nan 8.150 nan 0.000 0.449 2095 N N -1.464 117.283 118.700 0.078 0.000 2.416 2095 N HA 0.549 5.288 4.740 -0.001 0.000 0.276 2095 N C -1.915 173.688 175.510 0.155 0.000 1.261 2095 N CA -0.453 52.651 53.050 0.090 0.000 0.790 2095 N CB 1.677 40.200 38.487 0.061 0.000 1.554 2095 N HN 0.063 nan 8.380 nan 0.000 0.481 2096 L N 0.627 121.955 121.223 0.174 0.000 2.334 2096 L HA 0.505 4.844 4.340 -0.001 0.000 0.275 2096 L C 0.271 177.182 176.870 0.068 0.000 1.036 2096 L CA -0.118 54.830 54.840 0.180 0.000 0.807 2096 L CB 1.638 43.815 42.059 0.197 0.000 1.231 2096 L HN 0.437 nan 8.230 nan 0.000 0.438 2097 T N 1.864 116.412 114.554 -0.010 0.000 2.809 2097 T HA 0.574 4.923 4.350 -0.001 0.000 0.284 2097 T C -0.727 173.814 174.700 -0.265 0.000 0.992 2097 T CA -0.420 61.596 62.100 -0.139 0.000 0.957 2097 T CB 1.386 70.201 68.868 -0.088 0.000 0.942 2097 T HN 0.173 nan 8.240 nan 0.000 0.439 2098 V N 4.170 123.749 119.914 -0.559 0.000 2.384 2098 V HA 0.479 4.599 4.120 -0.001 0.000 0.287 2098 V C 0.105 175.930 176.094 -0.447 0.000 1.020 2098 V CA -0.863 61.066 62.300 -0.618 0.000 0.850 2098 V CB 1.544 32.767 31.823 -1.000 0.000 0.987 2098 V HN 0.697 nan 8.190 nan 0.000 0.436 2099 K N 5.075 125.342 120.400 -0.222 0.000 2.206 2099 K HA 0.700 5.019 4.320 -0.001 0.000 0.264 2099 K C -0.875 175.724 176.600 -0.003 0.000 0.967 2099 K CA -0.565 55.672 56.287 -0.082 0.000 0.844 2099 K CB 1.136 33.594 32.500 -0.070 0.000 1.099 2099 K HN 0.592 nan 8.250 nan 0.000 0.441 2100 L N 5.092 126.379 121.223 0.106 0.000 2.416 2100 L HA 0.381 4.721 4.340 -0.001 0.000 0.263 2100 L C -1.594 175.278 176.870 0.003 0.000 1.065 2100 L CA -2.425 52.474 54.840 0.099 0.000 0.798 2100 L CB 0.782 42.934 42.059 0.155 0.000 1.267 2100 L HN 0.561 nan 8.230 nan 0.000 0.467 2101 P HA -0.176 nan 4.420 nan 0.000 0.217 2101 P C 0.446 177.706 177.300 -0.067 0.000 1.148 2101 P CA 1.171 64.216 63.100 -0.093 0.000 0.828 2101 P CB -0.019 31.566 31.700 -0.191 0.000 0.783 2102 D N -2.075 118.282 120.400 -0.073 0.000 2.328 2102 D HA 0.079 4.718 4.640 -0.001 0.000 0.226 2102 D C 1.426 177.750 176.300 0.041 0.000 1.066 2102 D CA 0.559 54.547 54.000 -0.021 0.000 0.861 2102 D CB -0.931 39.849 40.800 -0.034 0.000 0.912 2102 D HN 0.231 nan 8.370 nan 0.000 0.521 2103 G N -0.141 108.688 108.800 0.049 0.000 2.199 2103 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.254 2103 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.254 2103 G C -0.022 174.938 174.900 0.102 0.000 0.982 2103 G CA 0.243 45.377 45.100 0.057 0.000 0.632 2103 G HN 0.540 nan 8.290 nan 0.000 0.529 2104 Y N 2.529 122.841 120.300 0.020 0.000 2.346 2104 Y HA 0.497 5.046 4.550 -0.000 0.000 0.330 2104 Y C 0.463 176.418 175.900 0.091 0.000 1.178 2104 Y CA 0.276 58.413 58.100 0.062 0.000 1.331 2104 Y CB 0.622 39.130 38.460 0.079 0.000 1.253 2104 Y HN 0.519 nan 8.280 nan 0.000 0.529 2105 E N 6.226 126.193 120.200 -0.389 0.000 2.314 2105 E HA 0.525 4.874 4.350 -0.001 0.000 0.272 2105 E C -1.828 174.588 176.600 -0.306 0.000 0.884 2105 E CA -0.887 55.372 56.400 -0.234 0.000 0.753 2105 E CB 1.889 31.482 29.700 -0.180 0.000 1.213 2105 E HN 0.504 nan 8.360 nan 0.000 0.432 2106 F N -0.315 119.563 119.950 -0.120 0.000 2.664 2106 F HA 0.708 5.234 4.527 -0.001 0.000 0.329 2106 F C -0.986 174.851 175.800 0.062 0.000 1.090 2106 F CA -1.273 56.713 58.000 -0.024 0.000 0.978 2106 F CB 1.530 40.632 39.000 0.171 0.000 1.378 2106 F HN 0.255 nan 8.300 nan 0.000 0.495 2107 K N 0.853 121.429 120.400 0.293 0.000 2.259 2107 K HA 0.587 4.907 4.320 -0.001 0.000 0.249 2107 K C -2.135 174.728 176.600 0.438 0.000 0.942 2107 K CA -0.739 55.668 56.287 0.200 0.000 0.816 2107 K CB 2.712 35.284 32.500 0.119 0.000 1.155 2107 K HN 0.672 nan 8.250 nan 0.000 0.428 2108 F N 3.080 123.139 119.950 0.181 0.000 2.539 2108 F HA 0.362 4.888 4.527 -0.001 0.000 0.318 2108 F C -2.547 173.333 175.800 0.134 0.000 1.135 2108 F CA -2.454 55.674 58.000 0.215 0.000 0.915 2108 F CB 1.598 40.760 39.000 0.269 0.000 1.176 2108 F HN 0.290 nan 8.300 nan 0.000 0.440 2109 P HA -0.043 nan 4.420 nan 0.000 0.264 2109 P C -0.817 176.341 177.300 -0.237 0.000 1.183 2109 P CA 0.277 63.190 63.100 -0.312 0.000 0.763 2109 P CB 0.408 31.893 31.700 -0.359 0.000 0.807 2110 N N 3.063 121.741 118.700 -0.037 0.000 2.807 2110 N HA 0.052 4.791 4.740 -0.001 0.000 0.259 2110 N C 0.744 176.260 175.510 0.009 0.000 1.149 2110 N CA 0.009 53.086 53.050 0.045 0.000 1.042 2110 N CB -0.252 38.302 38.487 0.110 0.000 1.367 2110 N HN 0.179 nan 8.380 nan 0.000 0.516 2111 R N 1.269 121.762 120.500 -0.013 0.000 2.235 2111 R HA 0.024 4.364 4.340 -0.001 0.000 0.213 2111 R C 0.731 177.039 176.300 0.015 0.000 1.059 2111 R CA 0.690 56.783 56.100 -0.011 0.000 0.997 2111 R CB 0.227 30.518 30.300 -0.014 0.000 0.884 2111 R HN 0.311 nan 8.270 nan 0.000 0.462 2112 L N 0.274 121.515 121.223 0.029 0.000 2.592 2112 L HA 0.124 4.463 4.340 -0.001 0.000 0.227 2112 L C -0.217 176.666 176.870 0.022 0.000 1.127 2112 L CA 0.647 55.498 54.840 0.018 0.000 0.884 2112 L CB -0.597 41.469 42.059 0.012 0.000 1.065 2112 L HN 0.212 nan 8.230 nan 0.000 0.457 2113 N N -1.704 117.018 118.700 0.036 0.000 2.714 2113 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 2113 N C -0.303 175.250 175.510 0.072 0.000 1.117 2113 N CA -0.052 53.029 53.050 0.053 0.000 0.719 2113 N CB -1.550 36.959 38.487 0.036 0.000 1.081 2113 N HN 0.047 nan 8.380 nan 0.000 0.557 2114 L N 1.304 122.564 121.223 0.062 0.000 2.525 2114 L HA -0.026 4.313 4.340 -0.001 0.000 0.278 2114 L C 1.494 178.485 176.870 0.203 0.000 1.218 2114 L CA 1.134 56.011 54.840 0.060 0.000 0.878 2114 L CB 0.386 42.410 42.059 -0.060 0.000 1.127 2114 L HN 0.176 nan 8.230 nan 0.000 0.492 2115 E N 2.187 122.511 120.200 0.206 0.000 2.526 2115 E HA 0.468 4.817 4.350 -0.001 0.000 0.208 2115 E C -0.269 176.549 176.600 0.363 0.000 0.997 2115 E CA 0.064 56.635 56.400 0.285 0.000 0.961 2115 E CB 0.682 30.467 29.700 0.142 0.000 1.030 2115 E HN 0.619 nan 8.360 nan 0.000 0.483 2116 A N 1.259 124.253 122.820 0.290 0.000 2.577 2116 A HA 0.536 4.856 4.320 -0.001 0.000 0.297 2116 A C -1.442 176.167 177.584 0.041 0.000 1.060 2116 A CA -0.665 51.530 52.037 0.262 0.000 0.697 2116 A CB 0.981 20.079 19.000 0.162 0.000 1.281 2116 A HN 0.108 nan 8.150 nan 0.000 0.402 2117 I N 1.974 122.546 120.570 0.003 0.000 2.355 2117 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 2117 I C 0.316 176.471 176.117 0.062 0.000 0.999 2117 I CA -0.329 60.931 61.300 -0.066 0.000 1.163 2117 I CB 1.750 39.633 38.000 -0.195 0.000 1.316 2117 I HN 0.857 nan 8.210 nan 0.000 0.454 2118 N N 3.869 122.620 118.700 0.085 0.000 2.197 2118 N HA 0.078 4.817 4.740 -0.001 0.000 0.201 2118 N C -0.704 174.915 175.510 0.182 0.000 1.148 2118 N CA -0.126 52.995 53.050 0.119 0.000 0.883 2118 N CB 0.688 39.232 38.487 0.096 0.000 1.012 2118 N HN 0.510 nan 8.380 nan 0.000 0.507 2119 Y N 1.229 121.548 120.300 0.030 0.000 2.462 2119 Y HA 0.604 5.153 4.550 -0.001 0.000 0.346 2119 Y C -1.276 174.653 175.900 0.049 0.000 0.976 2119 Y CA -1.093 57.031 58.100 0.040 0.000 1.044 2119 Y CB 1.197 39.672 38.460 0.025 0.000 1.230 2119 Y HN -0.237 nan 8.280 nan 0.000 0.455 2120 M N 5.337 124.567 119.600 -0.616 0.000 2.421 2120 M HA 0.847 5.326 4.480 -0.001 0.000 0.287 2120 M C -2.192 173.726 176.300 -0.637 0.000 1.183 2120 M CA -0.528 54.502 55.300 -0.451 0.000 0.916 2120 M CB 2.131 34.639 32.600 -0.155 0.000 1.701 2120 M HN 0.862 nan 8.290 nan 0.000 0.470 2121 A N 2.704 125.317 122.820 -0.345 0.000 2.517 2121 A HA 0.924 5.243 4.320 -0.001 0.000 0.297 2121 A C -1.737 175.880 177.584 0.055 0.000 1.050 2121 A CA -0.361 51.579 52.037 -0.162 0.000 0.694 2121 A CB 1.541 20.471 19.000 -0.117 0.000 1.277 2121 A HN 1.125 nan 8.150 nan 0.000 0.400 2122 A N 1.687 124.570 122.820 0.105 0.000 2.337 2122 A HA 0.806 5.125 4.320 -0.001 0.000 0.331 2122 A C -0.240 177.459 177.584 0.192 0.000 1.137 2122 A CA -0.228 51.944 52.037 0.224 0.000 0.807 2122 A CB 0.666 19.826 19.000 0.267 0.000 1.250 2122 A HN 1.047 nan 8.150 nan 0.000 0.468 2123 D N 0.323 120.865 120.400 0.236 0.000 2.511 2123 D HA 0.382 5.021 4.640 -0.001 0.000 0.276 2123 D C 1.242 177.642 176.300 0.166 0.000 1.220 2123 D CA 0.180 54.293 54.000 0.189 0.000 1.077 2123 D CB -0.105 40.811 40.800 0.193 0.000 1.126 2123 D HN 0.448 nan 8.370 nan 0.000 0.583 2124 G N -1.339 107.543 108.800 0.135 0.000 2.559 2124 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 2124 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 2124 G C 0.682 175.649 174.900 0.111 0.000 1.126 2124 G CA 0.359 45.520 45.100 0.103 0.000 0.778 2124 G HN 0.457 nan 8.290 nan 0.000 0.543 2125 D N -0.994 119.507 120.400 0.169 0.000 2.360 2125 D HA 0.106 4.745 4.640 -0.001 0.000 0.210 2125 D C -0.505 175.907 176.300 0.188 0.000 1.047 2125 D CA -0.126 53.982 54.000 0.181 0.000 0.854 2125 D CB 0.459 41.407 40.800 0.247 0.000 0.936 2125 D HN 0.224 nan 8.370 nan 0.000 0.514 2126 F N 1.910 121.838 119.950 -0.037 0.000 2.430 2126 F HA 0.280 4.807 4.527 -0.001 0.000 0.362 2126 F C -0.161 175.578 175.800 -0.102 0.000 1.103 2126 F CA -1.272 56.610 58.000 -0.197 0.000 1.045 2126 F CB 0.919 39.781 39.000 -0.230 0.000 1.276 2126 F HN -0.435 nan 8.300 nan 0.000 0.444 2127 K N 7.789 127.974 120.400 -0.359 0.000 2.250 2127 K HA 0.392 4.712 4.320 -0.001 0.000 0.280 2127 K C -0.221 176.066 176.600 -0.520 0.000 1.098 2127 K CA -0.371 55.720 56.287 -0.327 0.000 0.916 2127 K CB 0.275 32.665 32.500 -0.183 0.000 1.209 2127 K HN 0.658 nan 8.250 nan 0.000 0.461 2128 I N 5.271 125.546 120.570 -0.491 0.000 2.668 2128 I HA -0.081 4.088 4.170 -0.001 0.000 0.285 2128 I C 1.078 177.038 176.117 -0.261 0.000 1.168 2128 I CA 0.229 61.263 61.300 -0.444 0.000 1.424 2128 I CB 0.578 38.417 38.000 -0.268 0.000 1.377 2128 I HN 0.564 nan 8.210 nan 0.000 0.560 2129 K N 4.262 124.522 120.400 -0.232 0.000 2.399 2129 K HA 0.243 4.562 4.320 -0.001 0.000 0.196 2129 K C -0.218 176.324 176.600 -0.096 0.000 1.103 2129 K CA 0.340 56.543 56.287 -0.139 0.000 0.986 2129 K CB 0.572 32.998 32.500 -0.124 0.000 0.952 2129 K HN 0.650 nan 8.250 nan 0.000 0.541 2130 C N 0.621 119.861 119.300 -0.101 0.000 3.006 2130 C HA 0.619 5.078 4.460 -0.001 0.000 0.359 2130 C C -1.605 173.337 174.990 -0.080 0.000 1.103 2130 C CA -0.527 58.451 59.018 -0.068 0.000 1.286 2130 C CB 1.094 28.803 27.740 -0.051 0.000 1.694 2130 C HN 0.034 nan 8.230 nan 0.000 0.511 2131 V N 4.541 124.409 119.914 -0.077 0.000 2.623 2131 V HA 0.887 5.007 4.120 -0.001 0.000 0.304 2131 V C 0.185 176.167 176.094 -0.187 0.000 1.054 2131 V CA -0.001 62.205 62.300 -0.156 0.000 0.882 2131 V CB 1.468 33.210 31.823 -0.135 0.000 1.002 2131 V HN 1.281 nan 8.190 nan 0.000 0.424 2132 A N 4.300 126.931 122.820 -0.315 0.000 2.435 2132 A HA 0.983 5.302 4.320 -0.001 0.000 0.304 2132 A C -1.487 175.834 177.584 -0.439 0.000 1.064 2132 A CA -0.430 51.477 52.037 -0.216 0.000 0.727 2132 A CB 1.419 20.377 19.000 -0.070 0.000 1.284 2132 A HN 0.626 nan 8.150 nan 0.000 0.415 2133 F N 2.027 121.984 119.950 0.012 0.000 2.445 2133 F HA 0.528 5.054 4.527 -0.001 0.000 0.348 2133 F C -0.202 175.604 175.800 0.012 0.000 1.125 2133 F CA -0.671 57.339 58.000 0.017 0.000 0.983 2133 F CB 1.909 40.922 39.000 0.020 0.000 1.198 2133 F HN 0.670 nan 8.300 nan 0.000 0.436 2134 D N 0.000 120.479 120.400 0.131 0.000 6.856 2134 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 2134 D CA 0.000 54.050 54.000 0.083 0.000 0.868 2134 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2134 D HN 0.000 nan 8.370 nan 0.000 0.683