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 1pe1_1_B DATA FIRST_RESID 2002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG XXXXXXXGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI 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 2002 E HA 0.000 nan 4.350 nan 0.000 0.291 2002 E C 0.000 176.659 176.600 0.098 0.000 1.382 2002 E CA 0.000 56.445 56.400 0.075 0.000 0.976 2002 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2003 K N 1.710 122.170 120.400 0.100 0.000 2.095 2003 K HA 0.392 4.713 4.320 0.001 0.000 0.252 2003 K C -0.580 176.110 176.600 0.150 0.000 0.977 2003 K CA -0.697 55.665 56.287 0.126 0.000 0.900 2003 K CB 0.954 33.519 32.500 0.108 0.000 1.060 2003 K HN 0.389 nan 8.250 nan 0.000 0.449 2004 F N 2.290 122.244 119.950 0.008 0.000 2.602 2004 F HA 0.065 4.593 4.527 0.001 0.000 0.385 2004 F C -0.323 175.427 175.800 -0.082 0.000 1.063 2004 F CA -0.423 57.566 58.000 -0.018 0.000 1.233 2004 F CB 0.431 39.412 39.000 -0.032 0.000 1.067 2004 F HN 0.420 nan 8.300 nan 0.000 0.564 2005 L N 6.616 127.496 121.223 -0.572 0.000 2.312 2005 L HA 0.479 4.820 4.340 0.001 0.000 0.281 2005 L C -0.984 175.506 176.870 -0.634 0.000 1.070 2005 L CA -0.280 54.264 54.840 -0.494 0.000 0.805 2005 L CB 1.470 43.300 42.059 -0.380 0.000 1.174 2005 L HN 0.370 nan 8.230 nan 0.000 0.434 2006 V N 6.367 125.990 119.914 -0.486 0.000 2.407 2006 V HA 0.444 4.564 4.120 0.001 0.000 0.291 2006 V C -0.163 175.783 176.094 -0.248 0.000 1.018 2006 V CA -0.473 61.590 62.300 -0.395 0.000 0.842 2006 V CB 1.621 33.127 31.823 -0.527 0.000 0.996 2006 V HN 0.514 nan 8.190 nan 0.000 0.426 2007 I N 4.602 125.038 120.570 -0.224 0.000 2.339 2007 I HA 0.821 4.992 4.170 0.001 0.000 0.290 2007 I C 0.231 176.121 176.117 -0.379 0.000 0.994 2007 I CA -0.167 60.984 61.300 -0.249 0.000 1.191 2007 I CB 1.615 39.473 38.000 -0.235 0.000 1.343 2007 I HN 0.715 nan 8.210 nan 0.000 0.458 2008 A N 4.532 127.162 122.820 -0.318 0.000 2.606 2008 A HA 1.002 5.323 4.320 0.001 0.000 0.293 2008 A C -0.473 176.824 177.584 -0.478 0.000 1.082 2008 A CA -0.248 51.569 52.037 -0.365 0.000 0.685 2008 A CB 1.976 20.890 19.000 -0.144 0.000 1.284 2008 A HN 0.933 nan 8.150 nan 0.000 0.408 2009 G N -0.061 108.449 108.800 -0.482 0.000 2.337 2009 G HA2 0.513 4.474 3.960 0.001 0.000 0.298 2009 G HA3 0.513 4.474 3.960 0.001 0.000 0.298 2009 G C -3.574 171.114 174.900 -0.354 0.000 1.335 2009 G CA -0.202 44.535 45.100 -0.605 0.000 0.875 2009 G HN 0.742 nan 8.290 nan 0.000 0.579 2010 P HA 0.243 nan 4.420 nan 0.000 0.275 2010 P C 1.320 178.611 177.300 -0.015 0.000 1.227 2010 P CA -0.003 63.067 63.100 -0.050 0.000 0.781 2010 P CB 1.638 33.335 31.700 -0.004 0.000 0.906 2011 C N 3.253 122.587 119.300 0.056 0.000 2.388 2011 C HA -0.000 4.460 4.460 0.001 0.000 0.277 2011 C C 1.315 176.377 174.990 0.120 0.000 1.210 2011 C CA 1.678 60.747 59.018 0.084 0.000 1.743 2011 C CB -1.392 26.410 27.740 0.104 0.000 2.047 2011 C HN 0.693 nan 8.230 nan 0.000 0.458 2012 A N -0.353 122.574 122.820 0.178 0.000 2.340 2012 A HA 0.689 5.009 4.320 0.001 0.000 0.331 2012 A C -0.262 177.496 177.584 0.290 0.000 1.140 2012 A CA -0.572 51.618 52.037 0.256 0.000 0.801 2012 A CB 0.360 19.611 19.000 0.418 0.000 1.234 2012 A HN 0.485 nan 8.150 nan 0.000 0.469 2013 I N 2.577 123.350 120.570 0.337 0.000 2.352 2013 I HA 0.001 4.172 4.170 0.001 0.000 0.303 2013 I C 0.856 177.262 176.117 0.482 0.000 1.194 2013 I CA 0.305 61.839 61.300 0.391 0.000 1.518 2013 I CB -0.282 37.984 38.000 0.443 0.000 1.489 2013 I HN 0.856 nan 8.210 nan 0.000 0.702 2014 E N 2.847 123.267 120.200 0.366 0.000 2.204 2014 E HA -0.082 4.269 4.350 0.001 0.000 0.194 2014 E C 0.368 177.179 176.600 0.350 0.000 0.989 2014 E CA 0.624 57.207 56.400 0.305 0.000 0.824 2014 E CB 0.148 29.902 29.700 0.090 0.000 0.756 2014 E HN 0.711 nan 8.360 nan 0.000 0.477 2015 S N -1.071 114.818 115.700 0.315 0.000 2.608 2015 S HA 0.052 4.523 4.470 0.001 0.000 0.285 2015 S C 0.265 175.039 174.600 0.290 0.000 1.108 2015 S CA -0.677 57.698 58.200 0.292 0.000 0.858 2015 S CB 1.482 64.775 63.200 0.156 0.000 1.077 2015 S HN 0.151 nan 8.310 nan 0.000 0.450 2016 E N 1.278 121.658 120.200 0.299 0.000 2.171 2016 E HA -0.261 4.090 4.350 0.001 0.000 0.197 2016 E C 1.416 178.067 176.600 0.086 0.000 0.997 2016 E CA 1.903 58.368 56.400 0.107 0.000 0.810 2016 E CB -0.184 29.474 29.700 -0.071 0.000 0.738 2016 E HN 0.756 nan 8.360 nan 0.000 0.467 2017 E N 0.081 120.336 120.200 0.092 0.000 2.017 2017 E HA -0.226 4.124 4.350 0.001 0.000 0.193 2017 E C 2.168 178.805 176.600 0.061 0.000 0.997 2017 E CA 1.317 57.755 56.400 0.062 0.000 0.804 2017 E CB -0.262 29.471 29.700 0.054 0.000 0.757 2017 E HN 0.373 nan 8.360 nan 0.000 0.448 2018 L N 1.005 122.265 121.223 0.063 0.000 2.043 2018 L HA -0.216 4.125 4.340 0.001 0.000 0.212 2018 L C 2.159 179.066 176.870 0.063 0.000 1.075 2018 L CA 1.699 56.553 54.840 0.022 0.000 0.752 2018 L CB -0.398 41.660 42.059 -0.001 0.000 0.891 2018 L HN 0.269 nan 8.230 nan 0.000 0.432 2019 L N -1.142 120.163 121.223 0.137 0.000 2.127 2019 L HA -0.241 4.100 4.340 0.001 0.000 0.211 2019 L C 2.544 179.469 176.870 0.091 0.000 1.089 2019 L CA 1.338 56.306 54.840 0.215 0.000 0.757 2019 L CB -0.670 41.519 42.059 0.218 0.000 0.899 2019 L HN 0.390 nan 8.230 nan 0.000 0.434 2020 L N -0.363 120.908 121.223 0.080 0.000 2.109 2020 L HA -0.178 4.163 4.340 0.001 0.000 0.207 2020 L C 2.693 179.610 176.870 0.078 0.000 1.086 2020 L CA 1.056 55.979 54.840 0.138 0.000 0.760 2020 L CB -0.449 41.687 42.059 0.129 0.000 0.910 2020 L HN 0.254 nan 8.230 nan 0.000 0.437 2021 K N 0.358 120.778 120.400 0.034 0.000 2.026 2021 K HA -0.146 4.174 4.320 0.001 0.000 0.208 2021 K C 2.017 178.583 176.600 -0.056 0.000 1.048 2021 K CA 1.399 57.680 56.287 -0.011 0.000 0.929 2021 K CB 0.038 32.526 32.500 -0.021 0.000 0.713 2021 K HN 0.056 nan 8.250 nan 0.000 0.439 2022 V N 0.690 120.596 119.914 -0.014 0.000 2.407 2022 V HA -0.165 3.956 4.120 0.001 0.000 0.248 2022 V C 2.376 178.465 176.094 -0.008 0.000 1.055 2022 V CA 2.055 64.367 62.300 0.019 0.000 1.049 2022 V CB -0.802 31.085 31.823 0.108 0.000 0.662 2022 V HN 0.597 nan 8.190 nan 0.000 0.455 2023 G N -0.570 108.164 108.800 -0.110 0.000 2.422 2023 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 2023 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 2023 G C 1.505 175.770 174.900 -1.058 0.000 1.146 2023 G CA 0.954 45.735 45.100 -0.531 0.000 0.769 2023 G HN 0.588 nan 8.290 nan 0.000 0.547 2024 E N 0.133 119.794 120.200 -0.898 0.000 2.051 2024 E HA -0.182 4.169 4.350 0.001 0.000 0.192 2024 E C 2.285 178.633 176.600 -0.420 0.000 0.991 2024 E CA 1.411 57.371 56.400 -0.734 0.000 0.799 2024 E CB -0.111 29.443 29.700 -0.243 0.000 0.748 2024 E HN 0.396 nan 8.360 nan 0.000 0.449 2025 E N 0.629 120.662 120.200 -0.279 0.000 2.106 2025 E HA -0.117 4.233 4.350 0.001 0.000 0.192 2025 E C 1.872 178.333 176.600 -0.231 0.000 0.984 2025 E CA 1.135 57.421 56.400 -0.190 0.000 0.806 2025 E CB -0.202 29.428 29.700 -0.118 0.000 0.750 2025 E HN 0.422 nan 8.360 nan 0.000 0.458 2026 I N 0.137 120.551 120.570 -0.261 0.000 2.439 2026 I HA -0.186 3.985 4.170 0.001 0.000 0.251 2026 I C 2.186 178.042 176.117 -0.434 0.000 1.139 2026 I CA 0.874 61.981 61.300 -0.322 0.000 1.438 2026 I CB -0.213 37.715 38.000 -0.119 0.000 1.085 2026 I HN 0.072 nan 8.210 nan 0.000 0.427 2027 K N 1.675 121.831 120.400 -0.408 0.000 2.026 2027 K HA -0.205 4.115 4.320 0.001 0.000 0.208 2027 K C 2.192 178.648 176.600 -0.240 0.000 1.048 2027 K CA 1.579 57.681 56.287 -0.308 0.000 0.929 2027 K CB -0.355 31.945 32.500 -0.334 0.000 0.713 2027 K HN 0.059 nan 8.250 nan 0.000 0.439 2028 R N -0.242 120.120 120.500 -0.229 0.000 2.094 2028 R HA -0.132 4.208 4.340 0.001 0.000 0.239 2028 R C 1.920 178.113 176.300 -0.178 0.000 1.137 2028 R CA 1.754 57.756 56.100 -0.163 0.000 0.943 2028 R CB -0.390 29.829 30.300 -0.134 0.000 0.850 2028 R HN 0.164 nan 8.270 nan 0.000 0.433 2029 L N 0.686 121.773 121.223 -0.227 0.000 2.131 2029 L HA -0.115 4.225 4.340 0.001 0.000 0.210 2029 L C 2.501 179.260 176.870 -0.186 0.000 1.092 2029 L CA 1.655 56.417 54.840 -0.131 0.000 0.759 2029 L CB -1.414 40.576 42.059 -0.115 0.000 0.903 2029 L HN 0.267 nan 8.230 nan 0.000 0.435 2030 S N -0.789 114.603 115.700 -0.514 0.000 2.400 2030 S HA -0.170 4.301 4.470 0.001 0.000 0.232 2030 S C 1.809 176.434 174.600 0.042 0.000 1.025 2030 S CA 1.166 59.215 58.200 -0.252 0.000 0.993 2030 S CB 0.060 63.121 63.200 -0.232 0.000 0.808 2030 S HN 0.426 nan 8.310 nan 0.000 0.478 2031 E N 0.701 120.876 120.200 -0.042 0.000 2.230 2031 E HA 0.010 4.361 4.350 0.001 0.000 0.192 2031 E C 1.951 178.517 176.600 -0.057 0.000 0.987 2031 E CA 0.561 56.947 56.400 -0.022 0.000 0.841 2031 E CB -0.198 29.476 29.700 -0.044 0.000 0.783 2031 E HN 0.610 nan 8.360 nan 0.000 0.481 2032 K N -0.168 120.146 120.400 -0.144 0.000 2.167 2032 K HA -0.011 4.310 4.320 0.001 0.000 0.203 2032 K C 0.037 176.390 176.600 -0.413 0.000 1.052 2032 K CA 0.575 56.651 56.287 -0.352 0.000 0.956 2032 K CB 0.177 32.335 32.500 -0.570 0.000 0.735 2032 K HN -0.081 nan 8.250 nan 0.000 0.451 2033 F N 1.552 121.593 119.950 0.151 0.000 2.371 2033 F HA 0.312 4.839 4.527 0.001 0.000 0.343 2033 F C 0.514 176.441 175.800 0.211 0.000 1.150 2033 F CA -0.962 57.157 58.000 0.197 0.000 1.220 2033 F CB 1.405 40.585 39.000 0.300 0.000 1.475 2033 F HN -0.232 nan 8.300 nan 0.000 0.521 2034 K N 0.953 121.500 120.400 0.244 0.000 2.362 2034 K HA -0.120 4.201 4.320 0.001 0.000 0.200 2034 K C 1.149 177.856 176.600 0.179 0.000 1.046 2034 K CA 0.950 57.350 56.287 0.190 0.000 0.952 2034 K CB 0.024 32.591 32.500 0.112 0.000 0.753 2034 K HN 0.547 nan 8.250 nan 0.000 0.466 2035 E N 0.183 120.494 120.200 0.185 0.000 2.435 2035 E HA 0.003 4.353 4.350 0.001 0.000 0.195 2035 E C 0.419 177.102 176.600 0.138 0.000 1.029 2035 E CA 0.072 56.556 56.400 0.141 0.000 0.865 2035 E CB -0.005 29.766 29.700 0.118 0.000 0.833 2035 E HN -0.144 nan 8.360 nan 0.000 0.510 2036 V N 1.772 121.778 119.914 0.153 0.000 2.509 2036 V HA 0.115 4.235 4.120 0.001 0.000 0.284 2036 V C 0.136 176.226 176.094 -0.007 0.000 1.047 2036 V CA -0.777 61.538 62.300 0.024 0.000 0.952 2036 V CB 1.540 33.253 31.823 -0.183 0.000 0.988 2036 V HN 0.132 nan 8.190 nan 0.000 0.469 2037 E N 3.855 124.013 120.200 -0.069 0.000 2.089 2037 E HA 0.328 4.678 4.350 0.001 0.000 0.284 2037 E C -1.321 175.200 176.600 -0.132 0.000 1.023 2037 E CA -0.463 55.930 56.400 -0.012 0.000 0.819 2037 E CB 0.506 30.210 29.700 0.006 0.000 1.076 2037 E HN 0.512 nan 8.360 nan 0.000 0.396 2038 F N 3.233 123.210 119.950 0.045 0.000 2.396 2038 F HA 0.283 4.810 4.527 0.001 0.000 0.343 2038 F C -0.003 175.809 175.800 0.019 0.000 1.104 2038 F CA -0.477 57.537 58.000 0.024 0.000 1.161 2038 F CB 1.423 40.454 39.000 0.051 0.000 1.146 2038 F HN 0.158 nan 8.300 nan 0.000 0.522 2039 V N 4.882 124.886 119.914 0.151 0.000 2.483 2039 V HA 0.229 4.350 4.120 0.001 0.000 0.297 2039 V C -0.708 175.457 176.094 0.117 0.000 1.027 2039 V CA -1.049 61.313 62.300 0.104 0.000 0.855 2039 V CB 1.577 33.395 31.823 -0.008 0.000 0.995 2039 V HN 0.539 nan 8.190 nan 0.000 0.424 2040 F N 5.770 125.736 119.950 0.026 0.000 2.427 2040 F HA 0.536 5.063 4.527 0.001 0.000 0.352 2040 F C 0.227 176.017 175.800 -0.017 0.000 1.100 2040 F CA 0.207 58.206 58.000 -0.002 0.000 1.191 2040 F CB 0.553 39.562 39.000 0.015 0.000 1.128 2040 F HN 0.379 nan 8.300 nan 0.000 0.533 2041 K N 4.745 124.756 120.400 -0.648 0.000 2.324 2041 K HA 0.586 4.907 4.320 0.001 0.000 0.253 2041 K C -1.672 174.658 176.600 -0.451 0.000 0.932 2041 K CA -0.440 55.617 56.287 -0.384 0.000 0.799 2041 K CB 1.864 34.151 32.500 -0.356 0.000 1.154 2041 K HN 0.719 nan 8.250 nan 0.000 0.425 2042 S N 1.135 116.776 115.700 -0.098 0.000 2.558 2042 S HA 0.357 4.828 4.470 0.001 0.000 0.277 2042 S C -1.686 172.984 174.600 0.118 0.000 1.143 2042 S CA -0.511 57.697 58.200 0.013 0.000 0.865 2042 S CB 1.261 64.534 63.200 0.121 0.000 1.102 2042 S HN 0.508 nan 8.310 nan 0.000 0.454 2043 S N 2.809 118.572 115.700 0.105 0.000 2.480 2043 S HA 0.400 4.870 4.470 0.001 0.000 0.286 2043 S C 0.705 175.368 174.600 0.106 0.000 1.180 2043 S CA -0.592 57.631 58.200 0.040 0.000 1.075 2043 S CB 0.400 63.593 63.200 -0.012 0.000 0.996 2043 S HN 0.666 nan 8.310 nan 0.000 0.487 2044 F N 0.568 120.608 119.950 0.150 0.000 2.710 2044 F HA 0.442 4.970 4.527 0.001 0.000 0.298 2044 F C 0.400 176.238 175.800 0.063 0.000 1.137 2044 F CA -0.303 57.784 58.000 0.144 0.000 1.444 2044 F CB 0.057 39.147 39.000 0.150 0.000 1.111 2044 F HN 0.422 nan 8.300 nan 0.000 0.580 2045 D N 0.480 120.663 120.400 -0.361 0.000 2.891 2045 D HA 0.214 4.855 4.640 0.001 0.000 0.224 2045 D C -1.440 174.636 176.300 -0.374 0.000 1.321 2045 D CA -0.603 53.206 54.000 -0.318 0.000 0.929 2045 D CB 1.260 41.894 40.800 -0.277 0.000 1.551 2045 D HN -0.193 nan 8.370 nan 0.000 0.574 2046 K N 2.991 123.213 120.400 -0.297 0.000 2.184 2046 K HA 0.489 4.810 4.320 0.001 0.000 0.259 2046 K C 0.527 176.964 176.600 -0.271 0.000 1.119 2046 K CA -0.297 55.864 56.287 -0.209 0.000 0.991 2046 K CB 0.768 33.208 32.500 -0.101 0.000 1.522 2046 K HN 0.464 nan 8.250 nan 0.000 0.405 2047 A N 2.707 125.266 122.820 -0.434 0.000 2.235 2047 A HA -0.085 4.236 4.320 0.001 0.000 0.208 2047 A C 0.917 178.403 177.584 -0.162 0.000 1.172 2047 A CA 0.653 52.448 52.037 -0.403 0.000 0.786 2047 A CB -0.582 17.945 19.000 -0.787 0.000 0.804 2047 A HN 0.809 nan 8.150 nan 0.000 0.479 2048 N N -1.347 117.308 118.700 -0.074 0.000 2.451 2048 N HA 0.133 4.873 4.740 0.001 0.000 0.271 2048 N C -0.414 175.137 175.510 0.069 0.000 1.410 2048 N CA -0.744 52.339 53.050 0.054 0.000 0.884 2048 N CB 0.533 39.140 38.487 0.199 0.000 1.332 2048 N HN -0.062 nan 8.380 nan 0.000 0.498 2049 R N 0.638 121.144 120.500 0.010 0.000 2.679 2049 R HA 0.019 4.359 4.340 0.001 0.000 0.268 2049 R C 1.196 177.516 176.300 0.033 0.000 1.044 2049 R CA 0.013 56.130 56.100 0.027 0.000 1.105 2049 R CB 1.149 31.453 30.300 0.007 0.000 0.989 2049 R HN 0.233 nan 8.270 nan 0.000 0.447 2050 S N 0.829 116.558 115.700 0.048 0.000 2.368 2050 S HA -0.114 4.357 4.470 0.001 0.000 0.225 2050 S C 0.901 175.503 174.600 0.003 0.000 1.030 2050 S CA 1.384 59.604 58.200 0.032 0.000 0.999 2050 S CB 0.137 63.363 63.200 0.043 0.000 0.844 2050 S HN 0.598 nan 8.310 nan 0.000 0.459 2051 S N -0.245 115.458 115.700 0.004 0.000 2.489 2051 S HA 0.427 4.897 4.470 0.001 0.000 0.291 2051 S C 0.597 175.152 174.600 -0.076 0.000 1.151 2051 S CA -0.720 57.467 58.200 -0.022 0.000 1.082 2051 S CB 1.134 64.354 63.200 0.032 0.000 1.019 2051 S HN 0.329 nan 8.310 nan 0.000 0.492 2052 I N 4.296 124.756 120.570 -0.184 0.000 2.700 2052 I HA -0.027 4.143 4.170 0.001 0.000 0.261 2052 I C 1.285 177.244 176.117 -0.264 0.000 1.219 2052 I CA 1.742 62.892 61.300 -0.250 0.000 1.463 2052 I CB -0.432 37.359 38.000 -0.347 0.000 1.092 2052 I HN 0.841 nan 8.210 nan 0.000 0.452 2053 H N -1.290 117.785 119.070 0.009 0.000 2.539 2053 H HA 0.290 4.847 4.556 0.001 0.000 0.267 2053 H C 0.989 176.336 175.328 0.033 0.000 0.982 2053 H CA -0.107 55.951 56.048 0.017 0.000 1.146 2053 H CB 0.104 29.877 29.762 0.017 0.000 1.382 2053 H HN 0.163 nan 8.280 nan 0.000 0.577 2054 S N 0.417 116.179 115.700 0.102 0.000 2.632 2054 S HA 0.107 4.577 4.470 0.001 0.000 0.271 2054 S C -0.305 174.363 174.600 0.114 0.000 1.260 2054 S CA -0.807 57.459 58.200 0.109 0.000 1.010 2054 S CB 0.736 63.984 63.200 0.080 0.000 0.965 2054 S HN 0.241 nan 8.310 nan 0.000 0.534 2055 F N 2.126 122.072 119.950 -0.007 0.000 2.578 2055 F HA 0.168 4.696 4.527 0.001 0.000 0.381 2055 F C 1.304 177.072 175.800 -0.053 0.000 1.069 2055 F CA 0.284 58.262 58.000 -0.036 0.000 1.231 2055 F CB 0.362 39.342 39.000 -0.034 0.000 1.086 2055 F HN 0.564 nan 8.300 nan 0.000 0.564 2056 R N 3.274 123.298 120.500 -0.792 0.000 2.164 2056 R HA 0.461 4.802 4.340 0.001 0.000 0.198 2056 R C 0.675 176.294 176.300 -1.135 0.000 1.028 2056 R CA 0.221 55.898 56.100 -0.706 0.000 1.083 2056 R CB 0.214 30.273 30.300 -0.401 0.000 1.026 2056 R HN 0.904 nan 8.270 nan 0.000 0.514 2057 G N -0.625 107.163 108.800 -1.686 0.000 2.320 2057 G HA2 -0.090 3.871 3.960 0.001 0.000 0.274 2057 G HA3 -0.090 3.871 3.960 0.001 0.000 0.274 2057 G C -1.034 173.405 174.900 -0.768 0.000 1.324 2057 G CA -0.791 43.582 45.100 -1.212 0.000 0.957 2057 G HN 0.340 nan 8.290 nan 0.000 0.481 2058 H N 0.174 119.185 119.070 -0.098 0.000 2.674 2058 H HA 0.509 5.065 4.556 0.001 0.000 0.274 2058 H C 1.060 176.393 175.328 0.009 0.000 1.121 2058 H CA 0.914 56.888 56.048 -0.124 0.000 1.132 2058 H CB 0.878 30.360 29.762 -0.467 0.000 1.606 2058 H HN 1.774 nan 8.280 nan 0.000 0.558 2059 G N 0.471 109.366 108.800 0.159 0.000 2.662 2059 G HA2 -0.237 3.724 3.960 0.001 0.000 0.686 2059 G HA3 -0.237 3.724 3.960 0.001 0.000 0.686 2059 G C 0.173 175.221 174.900 0.246 0.000 1.271 2059 G CA -0.293 44.936 45.100 0.215 0.000 0.816 2059 G HN 0.179 nan 8.290 nan 0.000 0.608 2060 L N 0.339 121.620 121.223 0.097 0.000 2.083 2060 L HA 0.122 4.462 4.340 0.001 0.000 0.209 2060 L C 2.436 179.214 176.870 -0.153 0.000 1.083 2060 L CA 3.041 57.658 54.840 -0.372 0.000 0.752 2060 L CB -0.675 41.099 42.059 -0.476 0.000 0.899 2060 L HN 0.810 nan 8.230 nan 0.000 0.433 2061 E N -1.555 118.662 120.200 0.028 0.000 2.028 2061 E HA -0.289 4.062 4.350 0.001 0.000 0.191 2061 E C 2.127 178.790 176.600 0.104 0.000 0.988 2061 E CA 1.668 58.100 56.400 0.054 0.000 0.799 2061 E CB -0.397 29.353 29.700 0.083 0.000 0.755 2061 E HN 0.630 nan 8.360 nan 0.000 0.447 2062 Y N 0.775 121.106 120.300 0.051 0.000 2.207 2062 Y HA -0.193 4.357 4.550 0.001 0.000 0.287 2062 Y C 2.158 178.116 175.900 0.096 0.000 1.156 2062 Y CA 1.747 59.893 58.100 0.077 0.000 1.182 2062 Y CB -0.409 38.126 38.460 0.124 0.000 0.979 2062 Y HN 0.029 nan 8.280 nan 0.000 0.521 2063 G N -0.643 108.398 108.800 0.402 0.000 2.404 2063 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 2063 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 2063 G C 1.666 176.653 174.900 0.146 0.000 1.174 2063 G CA 1.185 46.493 45.100 0.348 0.000 0.780 2063 G HN 0.344 nan 8.290 nan 0.000 0.537 2064 V N 0.734 120.663 119.914 0.024 0.000 2.490 2064 V HA -0.143 3.978 4.120 0.001 0.000 0.250 2064 V C 2.697 178.779 176.094 -0.019 0.000 1.061 2064 V CA 2.224 64.519 62.300 -0.010 0.000 1.064 2064 V CB -0.274 31.508 31.823 -0.068 0.000 0.670 2064 V HN 0.437 nan 8.190 nan 0.000 0.461 2065 K N 0.175 120.540 120.400 -0.057 0.000 2.025 2065 K HA -0.157 4.164 4.320 0.001 0.000 0.207 2065 K C 2.222 178.740 176.600 -0.138 0.000 1.049 2065 K CA 1.537 57.756 56.287 -0.114 0.000 0.933 2065 K CB -0.323 32.068 32.500 -0.182 0.000 0.714 2065 K HN 0.416 nan 8.250 nan 0.000 0.438 2066 A N 1.276 123.991 122.820 -0.174 0.000 1.902 2066 A HA -0.120 4.200 4.320 0.001 0.000 0.217 2066 A C 2.102 179.671 177.584 -0.026 0.000 1.181 2066 A CA 1.285 53.249 52.037 -0.121 0.000 0.623 2066 A CB -0.585 18.378 19.000 -0.063 0.000 0.818 2066 A HN 0.333 nan 8.150 nan 0.000 0.443 2067 L N -1.515 119.730 121.223 0.037 0.000 2.201 2067 L HA -0.094 4.247 4.340 0.001 0.000 0.212 2067 L C 2.740 179.608 176.870 -0.003 0.000 1.105 2067 L CA 1.237 56.112 54.840 0.058 0.000 0.775 2067 L CB -0.360 41.781 42.059 0.138 0.000 0.913 2067 L HN 0.395 nan 8.230 nan 0.000 0.440 2068 R N 0.364 120.851 120.500 -0.022 0.000 2.092 2068 R HA -0.191 4.150 4.340 0.001 0.000 0.231 2068 R C 2.324 178.582 176.300 -0.070 0.000 1.119 2068 R CA 1.190 57.267 56.100 -0.038 0.000 0.970 2068 R CB 0.034 30.308 30.300 -0.043 0.000 0.864 2068 R HN -0.014 nan 8.270 nan 0.000 0.440 2069 K N 0.107 120.453 120.400 -0.091 0.000 2.063 2069 K HA -0.089 4.232 4.320 0.001 0.000 0.208 2069 K C 1.696 178.205 176.600 -0.152 0.000 1.048 2069 K CA 1.481 57.694 56.287 -0.124 0.000 0.928 2069 K CB -0.391 32.035 32.500 -0.123 0.000 0.713 2069 K HN 0.035 nan 8.250 nan 0.000 0.442 2070 V N 1.016 120.855 119.914 -0.126 0.000 2.358 2070 V HA -0.203 3.917 4.120 0.001 0.000 0.246 2070 V C 2.462 178.521 176.094 -0.058 0.000 1.047 2070 V CA 2.090 64.325 62.300 -0.109 0.000 1.035 2070 V CB -0.462 31.124 31.823 -0.396 0.000 0.658 2070 V HN 0.439 nan 8.190 nan 0.000 0.452 2071 K N 0.057 120.419 120.400 -0.062 0.000 2.057 2071 K HA -0.212 4.109 4.320 0.001 0.000 0.207 2071 K C 2.063 178.633 176.600 -0.050 0.000 1.049 2071 K CA 1.808 58.082 56.287 -0.021 0.000 0.931 2071 K CB -0.067 32.432 32.500 -0.002 0.000 0.714 2071 K HN 0.611 nan 8.250 nan 0.000 0.440 2072 E N 0.371 120.515 120.200 -0.094 0.000 2.028 2072 E HA -0.208 4.143 4.350 0.001 0.000 0.191 2072 E C 2.067 178.551 176.600 -0.193 0.000 0.988 2072 E CA 1.251 57.581 56.400 -0.116 0.000 0.799 2072 E CB -0.035 29.596 29.700 -0.116 0.000 0.755 2072 E HN 0.385 nan 8.360 nan 0.000 0.447 2073 E N -0.315 119.685 120.200 -0.333 0.000 2.110 2073 E HA -0.148 4.203 4.350 0.001 0.000 0.193 2073 E C 1.062 177.224 176.600 -0.729 0.000 0.988 2073 E CA 1.047 57.074 56.400 -0.623 0.000 0.804 2073 E CB 0.135 29.252 29.700 -0.972 0.000 0.745 2073 E HN 0.170 nan 8.360 nan 0.000 0.458 2074 F N -1.773 118.123 119.950 -0.092 0.000 2.728 2074 F HA 0.366 4.894 4.527 0.001 0.000 0.314 2074 F C 1.354 177.121 175.800 -0.054 0.000 1.094 2074 F CA 0.336 58.287 58.000 -0.081 0.000 1.217 2074 F CB 1.084 40.016 39.000 -0.114 0.000 1.056 2074 F HN 0.083 nan 8.300 nan 0.000 0.577 2075 G N 1.548 110.396 108.800 0.080 0.000 2.153 2075 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 2075 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 2075 G C 0.082 175.035 174.900 0.087 0.000 0.994 2075 G CA -0.060 45.078 45.100 0.063 0.000 0.698 2075 G HN 0.286 nan 8.290 nan 0.000 0.521 2076 L N 0.295 121.580 121.223 0.105 0.000 2.326 2076 L HA 0.362 4.703 4.340 0.001 0.000 0.278 2076 L C 1.221 178.158 176.870 0.111 0.000 1.092 2076 L CA -0.692 54.216 54.840 0.113 0.000 0.810 2076 L CB 0.848 42.971 42.059 0.106 0.000 1.153 2076 L HN 0.063 nan 8.230 nan 0.000 0.439 2077 K N 2.884 123.358 120.400 0.124 0.000 2.336 2077 K HA 0.330 4.651 4.320 0.001 0.000 0.262 2077 K C -0.579 176.107 176.600 0.143 0.000 0.992 2077 K CA -0.290 56.063 56.287 0.111 0.000 0.927 2077 K CB 0.774 33.332 32.500 0.097 0.000 0.956 2077 K HN 0.300 nan 8.250 nan 0.000 0.495 2078 I N 0.695 121.341 120.570 0.126 0.000 2.689 2078 I HA 0.266 4.437 4.170 0.001 0.000 0.299 2078 I C 0.030 176.219 176.117 0.120 0.000 1.059 2078 I CA -0.397 61.001 61.300 0.164 0.000 1.055 2078 I CB 1.881 39.970 38.000 0.150 0.000 1.243 2078 I HN 0.568 nan 8.210 nan 0.000 0.425 2079 T N 2.955 117.583 114.554 0.123 0.000 2.952 2079 T HA 0.653 5.003 4.350 0.001 0.000 0.305 2079 T C -0.954 173.804 174.700 0.097 0.000 1.064 2079 T CA -0.199 61.950 62.100 0.080 0.000 1.008 2079 T CB 1.514 70.402 68.868 0.033 0.000 1.078 2079 T HN 0.835 nan 8.240 nan 0.000 0.459 2080 T N 2.278 116.890 114.554 0.097 0.000 2.816 2080 T HA 0.579 4.930 4.350 0.001 0.000 0.299 2080 T C -1.972 172.751 174.700 0.038 0.000 1.230 2080 T CA -0.710 61.456 62.100 0.110 0.000 1.007 2080 T CB 1.511 70.522 68.868 0.238 0.000 1.289 2080 T HN 0.796 nan 8.240 nan 0.000 0.508 2081 D N 2.180 122.539 120.400 -0.068 0.000 2.217 2081 D HA 0.521 5.161 4.640 0.001 0.000 0.248 2081 D C 0.212 176.249 176.300 -0.438 0.000 1.008 2081 D CA -0.654 53.207 54.000 -0.232 0.000 0.914 2081 D CB 1.192 41.825 40.800 -0.279 0.000 1.182 2081 D HN 0.768 nan 8.370 nan 0.000 0.451 2082 I N -2.373 117.931 120.570 -0.443 0.000 2.750 2082 I HA 0.486 4.657 4.170 0.001 0.000 0.308 2082 I C -0.351 175.319 176.117 -0.745 0.000 1.016 2082 I CA -0.946 60.074 61.300 -0.468 0.000 1.098 2082 I CB 1.833 39.718 38.000 -0.192 0.000 1.279 2082 I HN 0.330 nan 8.210 nan 0.000 0.454 2083 H N 0.250 119.250 119.070 -0.117 0.000 3.255 2083 H HA 0.440 4.997 4.556 0.001 0.000 0.256 2083 H C -0.592 174.700 175.328 -0.061 0.000 1.049 2083 H CA -0.224 55.772 56.048 -0.085 0.000 1.202 2083 H CB 0.831 30.544 29.762 -0.082 0.000 1.497 2083 H HN 0.598 nan 8.280 nan 0.000 0.503 2084 E N -0.412 119.752 120.200 -0.059 0.000 2.390 2084 E HA 0.270 4.620 4.350 0.001 0.000 0.277 2084 E C 0.011 176.513 176.600 -0.163 0.000 0.939 2084 E CA -0.306 56.071 56.400 -0.040 0.000 0.769 2084 E CB 2.424 32.198 29.700 0.123 0.000 1.251 2084 E HN -0.037 nan 8.360 nan 0.000 0.450 2085 S N 1.385 117.088 115.700 0.005 0.000 2.374 2085 S HA -0.177 4.293 4.470 0.001 0.000 0.227 2085 S C 1.617 176.244 174.600 0.045 0.000 1.037 2085 S CA 1.823 60.041 58.200 0.030 0.000 1.024 2085 S CB -0.293 62.965 63.200 0.097 0.000 0.861 2085 S HN 0.741 nan 8.310 nan 0.000 0.456 2086 W N 2.060 123.394 121.300 0.056 0.000 2.364 2086 W HA -0.144 4.516 4.660 0.001 0.000 0.281 2086 W C 1.230 177.780 176.519 0.052 0.000 1.219 2086 W CA 0.966 58.340 57.345 0.048 0.000 1.220 2086 W CB -0.924 28.562 29.460 0.045 0.000 1.127 2086 W HN 0.407 nan 8.180 nan 0.000 0.556 2087 Q N 0.921 120.288 119.800 -0.721 0.000 2.369 2087 Q HA 0.008 4.349 4.340 0.001 0.000 0.206 2087 Q C 2.658 178.519 176.000 -0.231 0.000 0.963 2087 Q CA 1.222 56.620 55.803 -0.674 0.000 0.894 2087 Q CB -0.321 27.935 28.738 -0.804 0.000 0.965 2087 Q HN 0.344 nan 8.270 nan 0.000 0.475 2088 A N 1.852 124.594 122.820 -0.129 0.000 1.865 2088 A HA -0.286 4.035 4.320 0.001 0.000 0.217 2088 A C 1.990 179.565 177.584 -0.015 0.000 1.191 2088 A CA 1.732 53.739 52.037 -0.051 0.000 0.623 2088 A CB -0.547 18.441 19.000 -0.021 0.000 0.826 2088 A HN 0.428 nan 8.150 nan 0.000 0.444 2089 E N -0.394 119.815 120.200 0.016 0.000 2.058 2089 E HA -0.156 4.194 4.350 0.001 0.000 0.194 2089 E C -0.577 176.035 176.600 0.021 0.000 0.997 2089 E CA 1.447 57.865 56.400 0.030 0.000 0.801 2089 E CB -0.566 29.167 29.700 0.054 0.000 0.746 2089 E HN 0.485 nan 8.360 nan 0.000 0.450 2090 P HA -0.107 nan 4.420 nan 0.000 0.218 2090 P C 1.588 178.867 177.300 -0.036 0.000 1.149 2090 P CA 0.909 64.010 63.100 0.002 0.000 0.817 2090 P CB 0.033 31.745 31.700 0.020 0.000 0.785 2091 V N 0.796 120.676 119.914 -0.057 0.000 2.453 2091 V HA -0.145 3.976 4.120 0.001 0.000 0.247 2091 V C 2.706 178.802 176.094 0.004 0.000 1.048 2091 V CA 1.867 64.144 62.300 -0.038 0.000 1.049 2091 V CB -1.579 30.240 31.823 -0.007 0.000 0.672 2091 V HN 0.079 nan 8.190 nan 0.000 0.457 2092 A N -0.109 122.716 122.820 0.007 0.000 2.131 2092 A HA -0.185 4.136 4.320 0.001 0.000 0.220 2092 A C 2.061 179.656 177.584 0.020 0.000 1.158 2092 A CA 1.409 53.458 52.037 0.019 0.000 0.665 2092 A CB -0.312 18.700 19.000 0.019 0.000 0.795 2092 A HN 0.590 nan 8.150 nan 0.000 0.460 2093 E N -0.204 120.004 120.200 0.012 0.000 2.153 2093 E HA -0.103 4.247 4.350 0.001 0.000 0.194 2093 E C 1.751 178.360 176.600 0.015 0.000 0.988 2093 E CA 1.583 57.990 56.400 0.011 0.000 0.811 2093 E CB -0.373 29.329 29.700 0.004 0.000 0.746 2093 E HN 0.516 nan 8.360 nan 0.000 0.466 2094 V N 0.050 119.975 119.914 0.019 0.000 3.455 2094 V HA 0.252 4.373 4.120 0.001 0.000 0.250 2094 V C 0.966 177.090 176.094 0.049 0.000 1.230 2094 V CA 0.421 62.739 62.300 0.030 0.000 1.105 2094 V CB 0.212 32.053 31.823 0.030 0.000 0.850 2094 V HN 0.090 nan 8.190 nan 0.000 0.461 2095 A N 0.747 123.599 122.820 0.053 0.000 2.309 2095 A HA 0.284 4.604 4.320 0.001 0.000 0.290 2095 A C 0.842 178.461 177.584 0.060 0.000 1.206 2095 A CA -0.207 51.871 52.037 0.067 0.000 0.850 2095 A CB 0.012 19.055 19.000 0.072 0.000 1.118 2095 A HN 0.361 nan 8.150 nan 0.000 0.523 2096 D N 1.737 122.176 120.400 0.066 0.000 2.194 2096 D HA 0.024 4.664 4.640 0.001 0.000 0.204 2096 D C 0.205 176.547 176.300 0.070 0.000 0.964 2096 D CA 1.439 55.478 54.000 0.065 0.000 0.846 2096 D CB 0.269 41.110 40.800 0.068 0.000 0.962 2096 D HN 0.570 nan 8.370 nan 0.000 0.490 2097 I N 1.382 121.989 120.570 0.062 0.000 2.466 2097 I HA 0.282 4.452 4.170 0.001 0.000 0.289 2097 I C -0.428 175.718 176.117 0.049 0.000 1.026 2097 I CA -0.626 60.710 61.300 0.060 0.000 1.078 2097 I CB 2.721 40.727 38.000 0.010 0.000 1.249 2097 I HN -0.313 nan 8.210 nan 0.000 0.429 2098 I N 5.657 126.257 120.570 0.049 0.000 2.331 2098 I HA 0.245 4.415 4.170 0.001 0.000 0.292 2098 I C 0.038 176.161 176.117 0.009 0.000 0.998 2098 I CA -0.324 60.992 61.300 0.027 0.000 1.267 2098 I CB 1.477 39.488 38.000 0.019 0.000 1.386 2098 I HN 0.580 nan 8.210 nan 0.000 0.476 2099 Q N 6.281 126.070 119.800 -0.019 0.000 2.257 2099 Q HA 0.420 4.761 4.340 0.001 0.000 0.255 2099 Q C -1.112 174.825 176.000 -0.104 0.000 0.920 2099 Q CA -0.745 55.027 55.803 -0.052 0.000 0.927 2099 Q CB 1.450 30.163 28.738 -0.043 0.000 1.229 2099 Q HN 0.460 nan 8.270 nan 0.000 0.433 2100 I N 6.391 126.900 120.570 -0.101 0.000 2.339 2100 I HA 0.346 4.516 4.170 0.001 0.000 0.290 2100 I C -2.171 173.859 176.117 -0.146 0.000 0.994 2100 I CA -2.653 58.581 61.300 -0.112 0.000 1.191 2100 I CB 0.893 38.855 38.000 -0.064 0.000 1.343 2100 I HN 0.494 nan 8.210 nan 0.000 0.458 2101 P HA 0.057 nan 4.420 nan 0.000 0.268 2101 P C 0.564 177.758 177.300 -0.176 0.000 1.208 2101 P CA 0.137 63.125 63.100 -0.187 0.000 0.777 2101 P CB 0.914 32.549 31.700 -0.107 0.000 0.875 2102 A N 2.179 124.816 122.820 -0.305 0.000 1.902 2102 A HA -0.182 4.139 4.320 0.001 0.000 0.217 2102 A C 1.621 179.180 177.584 -0.041 0.000 1.181 2102 A CA 1.613 53.481 52.037 -0.281 0.000 0.623 2102 A CB -1.533 17.208 19.000 -0.431 0.000 0.818 2102 A HN 0.499 nan 8.150 nan 0.000 0.443 2103 F N -0.145 119.832 119.950 0.045 0.000 2.408 2103 F HA 0.029 4.556 4.527 0.001 0.000 0.300 2103 F C 1.490 177.409 175.800 0.198 0.000 1.090 2103 F CA 0.375 58.507 58.000 0.220 0.000 1.427 2103 F CB -0.472 38.599 39.000 0.119 0.000 1.070 2103 F HN 0.107 nan 8.300 nan 0.000 0.549 2104 L N -0.542 120.835 121.223 0.257 0.000 2.769 2104 L HA 0.101 4.441 4.340 0.001 0.000 0.240 2104 L C 1.890 178.828 176.870 0.114 0.000 1.163 2104 L CA -0.047 54.889 54.840 0.161 0.000 0.962 2104 L CB -0.658 41.456 42.059 0.092 0.000 1.258 2104 L HN 0.237 nan 8.230 nan 0.000 0.513 2105 C N -1.233 118.144 119.300 0.129 0.000 2.430 2105 C HA 0.002 4.463 4.460 0.001 0.000 0.288 2105 C C 2.090 177.134 174.990 0.090 0.000 1.448 2105 C CA -0.031 59.024 59.018 0.063 0.000 1.784 2105 C CB -0.863 26.866 27.740 -0.019 0.000 1.776 2105 C HN 0.460 nan 8.230 nan 0.000 0.547 2106 R N 0.145 120.734 120.500 0.148 0.000 2.472 2106 R HA 0.165 4.505 4.340 0.001 0.000 0.279 2106 R C -0.009 176.324 176.300 0.054 0.000 0.953 2106 R CA -0.012 56.147 56.100 0.099 0.000 1.088 2106 R CB -0.030 30.343 30.300 0.121 0.000 1.197 2106 R HN 0.580 nan 8.270 nan 0.000 0.536 2107 Q N 1.321 121.154 119.800 0.055 0.000 2.402 2107 Q HA 0.094 4.434 4.340 0.001 0.000 0.238 2107 Q C 0.784 176.800 176.000 0.028 0.000 1.126 2107 Q CA 0.238 56.064 55.803 0.037 0.000 0.904 2107 Q CB 1.046 29.810 28.738 0.044 0.000 1.357 2107 Q HN 0.053 nan 8.270 nan 0.000 0.491 2108 T N 1.679 116.244 114.554 0.018 0.000 2.620 2108 T HA -0.200 4.151 4.350 0.001 0.000 0.267 2108 T C 0.933 175.650 174.700 0.029 0.000 1.044 2108 T CA 1.860 63.968 62.100 0.014 0.000 1.161 2108 T CB 0.050 68.915 68.868 -0.005 0.000 0.862 2108 T HN 0.497 nan 8.240 nan 0.000 0.438 2109 D N 0.691 121.111 120.400 0.034 0.000 2.182 2109 D HA -0.044 4.597 4.640 0.001 0.000 0.201 2109 D C 2.027 178.353 176.300 0.043 0.000 0.986 2109 D CA 0.547 54.574 54.000 0.045 0.000 0.847 2109 D CB -0.433 40.397 40.800 0.051 0.000 0.942 2109 D HN 0.207 nan 8.370 nan 0.000 0.467 2110 L N 0.445 121.688 121.223 0.033 0.000 2.056 2110 L HA -0.071 4.269 4.340 0.001 0.000 0.207 2110 L C 2.186 179.064 176.870 0.013 0.000 1.078 2110 L CA 1.213 56.063 54.840 0.016 0.000 0.749 2110 L CB -0.369 41.695 42.059 0.009 0.000 0.901 2110 L HN -0.016 nan 8.230 nan 0.000 0.433 2111 L N -1.366 119.870 121.223 0.022 0.000 2.056 2111 L HA -0.222 4.119 4.340 0.001 0.000 0.207 2111 L C 2.450 179.345 176.870 0.042 0.000 1.078 2111 L CA 1.220 56.076 54.840 0.026 0.000 0.749 2111 L CB -0.517 41.559 42.059 0.029 0.000 0.901 2111 L HN 0.283 nan 8.230 nan 0.000 0.433 2112 L N -0.619 120.638 121.223 0.056 0.000 2.093 2112 L HA -0.153 4.188 4.340 0.001 0.000 0.208 2112 L C 2.866 179.769 176.870 0.055 0.000 1.085 2112 L CA 1.002 55.887 54.840 0.075 0.000 0.755 2112 L CB -0.709 41.410 42.059 0.099 0.000 0.904 2112 L HN 0.226 nan 8.230 nan 0.000 0.435 2113 A N 0.151 122.998 122.820 0.045 0.000 1.902 2113 A HA -0.168 4.153 4.320 0.001 0.000 0.217 2113 A C 2.534 180.133 177.584 0.025 0.000 1.181 2113 A CA 1.757 53.816 52.037 0.037 0.000 0.623 2113 A CB -0.651 18.369 19.000 0.033 0.000 0.818 2113 A HN 0.395 nan 8.150 nan 0.000 0.443 2114 A N -0.123 122.708 122.820 0.017 0.000 1.873 2114 A HA 0.180 4.501 4.320 0.001 0.000 0.215 2114 A C 2.531 180.130 177.584 0.025 0.000 1.186 2114 A CA 2.095 54.140 52.037 0.014 0.000 0.616 2114 A CB -1.100 17.904 19.000 0.007 0.000 0.823 2114 A HN 1.074 nan 8.150 nan 0.000 0.442 2115 A N -0.014 122.824 122.820 0.031 0.000 1.908 2115 A HA -0.203 4.117 4.320 0.001 0.000 0.218 2115 A C 2.116 179.712 177.584 0.021 0.000 1.181 2115 A CA 2.110 54.166 52.037 0.030 0.000 0.627 2115 A CB -0.508 18.515 19.000 0.038 0.000 0.818 2115 A HN 0.585 nan 8.150 nan 0.000 0.445 2116 K N 0.082 120.495 120.400 0.023 0.000 2.281 2116 K HA -0.156 4.164 4.320 0.001 0.000 0.203 2116 K C 1.774 178.384 176.600 0.016 0.000 1.046 2116 K CA 1.861 58.158 56.287 0.016 0.000 0.938 2116 K CB -0.399 32.115 32.500 0.023 0.000 0.737 2116 K HN 0.614 nan 8.250 nan 0.000 0.458 2117 T N -3.178 111.389 114.554 0.020 0.000 3.098 2117 T HA 0.067 4.417 4.350 0.001 0.000 0.266 2117 T C 1.486 176.199 174.700 0.020 0.000 1.145 2117 T CA 0.890 63.003 62.100 0.021 0.000 1.092 2117 T CB -0.308 68.574 68.868 0.022 0.000 0.908 2117 T HN 0.457 nan 8.240 nan 0.000 0.526 2118 G N 1.381 110.192 108.800 0.019 0.000 2.234 2118 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 2118 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 2118 G C 0.399 175.315 174.900 0.028 0.000 0.987 2118 G CA 0.061 45.173 45.100 0.019 0.000 0.625 2118 G HN 0.635 nan 8.290 nan 0.000 0.532 2119 R N 0.805 121.325 120.500 0.034 0.000 2.649 2119 R HA 0.709 5.049 4.340 0.001 0.000 0.270 2119 R C 0.892 177.229 176.300 0.061 0.000 1.105 2119 R CA 0.199 56.328 56.100 0.048 0.000 1.193 2119 R CB -0.116 30.213 30.300 0.049 0.000 1.120 2119 R HN 0.724 nan 8.270 nan 0.000 0.561 2120 A N 0.691 123.565 122.820 0.089 0.000 2.351 2120 A HA 0.432 4.753 4.320 0.001 0.000 0.257 2120 A C -0.338 177.327 177.584 0.135 0.000 1.087 2120 A CA -0.398 51.719 52.037 0.133 0.000 0.798 2120 A CB 0.598 19.736 19.000 0.230 0.000 1.033 2120 A HN 0.322 nan 8.150 nan 0.000 0.488 2121 V N 2.321 122.328 119.914 0.155 0.000 2.588 2121 V HA 0.356 4.477 4.120 0.001 0.000 0.304 2121 V C -0.071 176.141 176.094 0.196 0.000 1.042 2121 V CA -0.743 61.632 62.300 0.125 0.000 0.877 2121 V CB 1.696 33.562 31.823 0.071 0.000 0.996 2121 V HN 0.976 nan 8.190 nan 0.000 0.425 2122 N N 3.198 121.975 118.700 0.129 0.000 2.443 2122 N HA 0.561 5.302 4.740 0.001 0.000 0.269 2122 N C -1.347 174.171 175.510 0.013 0.000 0.985 2122 N CA -0.408 52.709 53.050 0.112 0.000 0.921 2122 N CB 1.739 40.228 38.487 0.002 0.000 1.195 2122 N HN 0.453 nan 8.380 nan 0.000 0.492 2123 V N 4.101 124.022 119.914 0.011 0.000 2.370 2123 V HA 0.245 4.366 4.120 0.001 0.000 0.279 2123 V C 0.169 176.198 176.094 -0.109 0.000 1.029 2123 V CA -0.801 61.471 62.300 -0.048 0.000 0.870 2123 V CB 1.122 32.929 31.823 -0.026 0.000 0.984 2123 V HN 0.587 nan 8.190 nan 0.000 0.451 2124 K N 3.971 124.262 120.400 -0.181 0.000 2.416 2124 K HA 0.126 4.446 4.320 0.001 0.000 0.283 2124 K C 0.135 176.593 176.600 -0.237 0.000 1.037 2124 K CA -0.102 56.028 56.287 -0.262 0.000 0.995 2124 K CB 0.580 32.866 32.500 -0.357 0.000 0.938 2124 K HN 0.638 nan 8.250 nan 0.000 0.475 2125 K N 1.690 121.949 120.400 -0.236 0.000 2.416 2125 K HA 0.077 4.397 4.320 0.001 0.000 0.283 2125 K C 0.310 176.681 176.600 -0.381 0.000 1.037 2125 K CA -0.100 56.033 56.287 -0.257 0.000 0.995 2125 K CB 0.420 32.793 32.500 -0.213 0.000 0.938 2125 K HN 0.686 nan 8.250 nan 0.000 0.475 2126 G N 3.182 111.650 108.800 -0.554 0.000 2.484 2126 G HA2 -0.083 3.878 3.960 0.001 0.000 0.235 2126 G HA3 -0.083 3.878 3.960 0.001 0.000 0.235 2126 G C 0.199 174.610 174.900 -0.815 0.000 1.282 2126 G CA -0.421 44.106 45.100 -0.956 0.000 0.857 2126 G HN 0.830 nan 8.290 nan 0.000 0.571 2127 Q N 0.641 120.149 119.800 -0.485 0.000 2.368 2127 Q HA -0.097 4.244 4.340 0.001 0.000 0.210 2127 Q C 1.723 177.655 176.000 -0.113 0.000 0.982 2127 Q CA 1.597 57.292 55.803 -0.179 0.000 0.884 2127 Q CB -0.211 28.562 28.738 0.059 0.000 0.933 2127 Q HN 0.835 nan 8.270 nan 0.000 0.460 2128 F N -2.783 117.177 119.950 0.016 0.000 2.746 2128 F HA 0.312 4.839 4.527 0.001 0.000 0.297 2128 F C 0.317 176.091 175.800 -0.043 0.000 1.113 2128 F CA -0.804 57.194 58.000 -0.004 0.000 1.367 2128 F CB 0.001 39.008 39.000 0.011 0.000 1.111 2128 F HN -0.121 nan 8.300 nan 0.000 0.590 2129 L N 2.188 123.208 121.223 -0.338 0.000 2.290 2129 L HA 0.667 5.007 4.340 0.001 0.000 0.284 2129 L C 0.349 177.053 176.870 -0.277 0.000 1.078 2129 L CA -1.051 53.652 54.840 -0.228 0.000 0.815 2129 L CB 0.642 42.494 42.059 -0.345 0.000 1.162 2129 L HN 0.233 nan 8.230 nan 0.000 0.435 2130 A N 6.713 129.332 122.820 -0.334 0.000 2.386 2130 A HA 0.484 4.804 4.320 0.001 0.000 0.248 2130 A C -1.685 175.462 177.584 -0.728 0.000 1.082 2130 A CA -0.950 50.664 52.037 -0.705 0.000 0.789 2130 A CB -0.235 18.133 19.000 -1.054 0.000 1.025 2130 A HN 0.751 nan 8.150 nan 0.000 0.490 2131 P HA -0.169 nan 4.420 nan 0.000 0.216 2131 P C 1.009 178.321 177.300 0.020 0.000 1.150 2131 P CA 1.963 64.881 63.100 -0.302 0.000 0.837 2131 P CB -0.182 31.397 31.700 -0.201 0.000 0.786 2132 W N -0.132 121.306 121.300 0.230 0.000 2.465 2132 W HA 0.026 4.686 4.660 0.001 0.000 0.268 2132 W C 0.803 177.360 176.519 0.064 0.000 1.242 2132 W CA 0.585 58.114 57.345 0.308 0.000 1.248 2132 W CB -1.796 27.791 29.460 0.212 0.000 1.118 2132 W HN -0.127 nan 8.180 nan 0.000 0.587 2133 D N 0.831 121.220 120.400 -0.018 0.000 2.336 2133 D HA -0.060 4.581 4.640 0.001 0.000 0.229 2133 D C 1.861 178.096 176.300 -0.108 0.000 1.061 2133 D CA 1.524 55.500 54.000 -0.039 0.000 0.875 2133 D CB -0.204 40.571 40.800 -0.043 0.000 0.904 2133 D HN 0.364 nan 8.370 nan 0.000 0.525 2134 T N -2.524 111.981 114.554 -0.081 0.000 3.081 2134 T HA 0.007 4.358 4.350 0.001 0.000 0.255 2134 T C 1.711 176.181 174.700 -0.384 0.000 1.113 2134 T CA 0.152 62.200 62.100 -0.087 0.000 1.082 2134 T CB 0.352 69.300 68.868 0.132 0.000 0.939 2134 T HN 0.013 nan 8.240 nan 0.000 0.506 2135 K N 1.689 121.569 120.400 -0.867 0.000 2.063 2135 K HA -0.108 4.213 4.320 0.001 0.000 0.208 2135 K C 2.044 178.298 176.600 -0.576 0.000 1.048 2135 K CA 1.648 57.114 56.287 -1.367 0.000 0.928 2135 K CB -0.320 31.201 32.500 -1.633 0.000 0.713 2135 K HN 0.493 nan 8.250 nan 0.000 0.442 2136 N N -0.289 118.197 118.700 -0.356 0.000 2.309 2136 N HA -0.119 4.622 4.740 0.001 0.000 0.182 2136 N C 1.604 177.029 175.510 -0.140 0.000 1.018 2136 N CA 0.705 53.636 53.050 -0.199 0.000 0.876 2136 N CB 0.192 38.599 38.487 -0.133 0.000 0.972 2136 N HN -0.024 nan 8.380 nan 0.000 0.434 2137 V N 0.598 120.431 119.914 -0.136 0.000 2.307 2137 V HA -0.174 3.946 4.120 0.001 0.000 0.245 2137 V C 2.230 178.292 176.094 -0.053 0.000 1.045 2137 V CA 1.270 63.527 62.300 -0.071 0.000 1.024 2137 V CB -0.383 31.409 31.823 -0.051 0.000 0.651 2137 V HN 0.125 nan 8.190 nan 0.000 0.449 2138 V N 0.159 120.024 119.914 -0.081 0.000 2.343 2138 V HA -0.295 3.825 4.120 0.001 0.000 0.247 2138 V C 2.483 178.566 176.094 -0.018 0.000 1.051 2138 V CA 2.345 64.628 62.300 -0.028 0.000 1.036 2138 V CB -0.602 31.216 31.823 -0.009 0.000 0.654 2138 V HN 0.710 nan 8.190 nan 0.000 0.451 2139 E N 0.288 120.452 120.200 -0.060 0.000 2.110 2139 E HA -0.263 4.087 4.350 0.001 0.000 0.193 2139 E C 2.226 178.849 176.600 0.039 0.000 0.988 2139 E CA 1.351 57.742 56.400 -0.015 0.000 0.804 2139 E CB -0.045 29.621 29.700 -0.056 0.000 0.745 2139 E HN 0.592 nan 8.360 nan 0.000 0.458 2140 K N 0.200 120.605 120.400 0.008 0.000 2.057 2140 K HA -0.127 4.193 4.320 0.001 0.000 0.207 2140 K C 2.300 178.971 176.600 0.119 0.000 1.049 2140 K CA 1.315 57.630 56.287 0.046 0.000 0.931 2140 K CB -0.123 32.381 32.500 0.007 0.000 0.714 2140 K HN 0.214 nan 8.250 nan 0.000 0.440 2141 L N 1.035 122.301 121.223 0.072 0.000 2.093 2141 L HA -0.181 4.160 4.340 0.001 0.000 0.208 2141 L C 2.306 179.222 176.870 0.076 0.000 1.085 2141 L CA 1.295 56.177 54.840 0.070 0.000 0.755 2141 L CB -0.265 41.819 42.059 0.042 0.000 0.904 2141 L HN 0.126 nan 8.230 nan 0.000 0.435 2142 K N -0.457 119.990 120.400 0.078 0.000 2.057 2142 K HA -0.210 4.111 4.320 0.001 0.000 0.207 2142 K C 2.067 178.712 176.600 0.076 0.000 1.049 2142 K CA 1.572 57.898 56.287 0.064 0.000 0.931 2142 K CB -0.298 32.240 32.500 0.062 0.000 0.714 2142 K HN 0.095 nan 8.250 nan 0.000 0.440 2143 F N 1.196 121.142 119.950 -0.006 0.000 2.202 2143 F HA -0.128 4.399 4.527 0.001 0.000 0.301 2143 F C 1.796 177.596 175.800 0.000 0.000 1.082 2143 F CA 1.657 59.655 58.000 -0.004 0.000 1.313 2143 F CB -0.304 38.691 39.000 -0.007 0.000 1.024 2143 F HN -0.010 nan 8.300 nan 0.000 0.495 2144 G N -1.140 107.725 108.800 0.109 0.000 2.920 2144 G HA2 0.279 4.239 3.960 0.001 0.000 0.208 2144 G HA3 0.279 4.239 3.960 0.001 0.000 0.208 2144 G C 1.322 176.200 174.900 -0.037 0.000 1.159 2144 G CA 0.352 45.472 45.100 0.033 0.000 0.784 2144 G HN 0.974 nan 8.290 nan 0.000 0.535 2145 G N -1.443 107.323 108.800 -0.057 0.000 2.176 2145 G HA2 0.113 4.074 3.960 0.001 0.000 0.232 2145 G HA3 0.113 4.074 3.960 0.001 0.000 0.232 2145 G C 0.534 175.425 174.900 -0.015 0.000 0.986 2145 G CA 0.158 45.229 45.100 -0.048 0.000 0.643 2145 G HN 1.313 nan 8.290 nan 0.000 0.522 2146 A N -0.020 122.801 122.820 0.003 0.000 2.440 2146 A HA 0.698 5.018 4.320 0.001 0.000 0.251 2146 A C 1.139 178.724 177.584 0.002 0.000 1.089 2146 A CA 0.982 53.026 52.037 0.010 0.000 0.779 2146 A CB 0.416 19.430 19.000 0.023 0.000 1.022 2146 A HN 0.325 nan 8.150 nan 0.000 0.492 2147 K N 0.559 120.957 120.400 -0.002 0.000 2.474 2147 K HA 0.119 4.440 4.320 0.001 0.000 0.204 2147 K C 0.002 176.579 176.600 -0.038 0.000 1.220 2147 K CA 0.222 56.502 56.287 -0.013 0.000 0.966 2147 K CB 0.853 33.348 32.500 -0.008 0.000 1.049 2147 K HN 0.811 nan 8.250 nan 0.000 0.554 2148 E N 1.857 122.033 120.200 -0.041 0.000 2.102 2148 E HA 0.321 4.671 4.350 0.001 0.000 0.263 2148 E C -1.281 175.222 176.600 -0.162 0.000 0.894 2148 E CA -0.264 56.066 56.400 -0.116 0.000 0.746 2148 E CB 0.702 30.388 29.700 -0.023 0.000 1.129 2148 E HN 0.066 nan 8.360 nan 0.000 0.416 2149 I N 4.347 124.751 120.570 -0.277 0.000 2.433 2149 I HA 0.340 4.510 4.170 0.001 0.000 0.292 2149 I C -1.044 174.857 176.117 -0.359 0.000 1.001 2149 I CA -0.773 60.415 61.300 -0.187 0.000 1.119 2149 I CB 1.099 39.064 38.000 -0.059 0.000 1.289 2149 I HN 0.462 nan 8.210 nan 0.000 0.438 2150 Y N 5.666 125.975 120.300 0.015 0.000 2.485 2150 Y HA 0.689 5.240 4.550 0.001 0.000 0.345 2150 Y C -0.458 175.440 175.900 -0.004 0.000 0.998 2150 Y CA -0.870 57.232 58.100 0.003 0.000 1.059 2150 Y CB 1.788 40.240 38.460 -0.014 0.000 1.234 2150 Y HN 0.263 nan 8.280 nan 0.000 0.461 2151 L N 2.166 123.488 121.223 0.165 0.000 2.362 2151 L HA 0.586 4.926 4.340 0.001 0.000 0.275 2151 L C -0.782 176.104 176.870 0.026 0.000 0.998 2151 L CA -0.573 54.311 54.840 0.073 0.000 0.820 2151 L CB 2.245 44.357 42.059 0.089 0.000 1.270 2151 L HN 0.650 nan 8.230 nan 0.000 0.415 2152 T N 1.158 115.676 114.554 -0.061 0.000 2.779 2152 T HA 0.234 4.584 4.350 0.001 0.000 0.280 2152 T C -0.389 174.213 174.700 -0.163 0.000 0.987 2152 T CA -0.454 61.567 62.100 -0.131 0.000 0.966 2152 T CB 1.603 70.313 68.868 -0.263 0.000 0.933 2152 T HN 0.423 nan 8.240 nan 0.000 0.442 2153 E N 2.633 122.765 120.200 -0.114 0.000 2.290 2153 E HA 0.272 4.623 4.350 0.001 0.000 0.277 2153 E C 0.524 177.003 176.600 -0.202 0.000 1.035 2153 E CA -0.457 55.875 56.400 -0.114 0.000 0.873 2153 E CB 0.448 30.151 29.700 0.005 0.000 1.029 2153 E HN 0.628 nan 8.360 nan 0.000 0.419 2154 R N 3.019 123.385 120.500 -0.223 0.000 2.592 2154 R HA 0.485 4.826 4.340 0.001 0.000 0.439 2154 R C 0.179 176.380 176.300 -0.166 0.000 0.995 2154 R CA -0.173 55.784 56.100 -0.238 0.000 1.141 2154 R CB 0.116 30.232 30.300 -0.307 0.000 1.495 2154 R HN 0.656 nan 8.270 nan 0.000 0.579 2155 G N -0.091 108.618 108.800 -0.152 0.000 2.662 2155 G HA2 -0.012 3.949 3.960 0.001 0.000 0.686 2155 G HA3 -0.012 3.949 3.960 0.001 0.000 0.686 2155 G C -0.903 173.923 174.900 -0.122 0.000 1.271 2155 G CA -0.448 44.578 45.100 -0.122 0.000 0.816 2155 G HN 0.178 nan 8.290 nan 0.000 0.608 2156 T N 0.730 115.233 114.554 -0.086 0.000 2.900 2156 T HA 0.649 5.000 4.350 0.001 0.000 0.295 2156 T C 0.411 175.134 174.700 0.038 0.000 1.044 2156 T CA 0.001 62.067 62.100 -0.057 0.000 0.995 2156 T CB 1.701 70.523 68.868 -0.076 0.000 1.072 2156 T HN 0.889 nan 8.240 nan 0.000 0.473 2157 T N 2.985 117.579 114.554 0.067 0.000 2.822 2157 T HA 0.142 4.493 4.350 0.001 0.000 0.288 2157 T C -0.740 174.061 174.700 0.168 0.000 0.991 2157 T CA 0.585 62.755 62.100 0.116 0.000 1.176 2157 T CB -0.476 68.460 68.868 0.113 0.000 0.951 2157 T HN 0.406 nan 8.240 nan 0.000 0.526 2158 F N 4.158 124.100 119.950 -0.015 0.000 2.676 2158 F HA 0.523 5.051 4.527 0.001 0.000 0.371 2158 F C 0.698 176.465 175.800 -0.056 0.000 1.141 2158 F CA 0.014 57.992 58.000 -0.037 0.000 1.133 2158 F CB -0.094 38.886 39.000 -0.032 0.000 1.376 2158 F HN 0.915 nan 8.300 nan 0.000 0.491 2159 G N 3.052 111.589 108.800 -0.439 0.000 2.601 2159 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 2159 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 2159 G C -1.203 173.522 174.900 -0.292 0.000 1.294 2159 G CA -0.294 44.501 45.100 -0.507 0.000 0.912 2159 G HN 0.542 nan 8.290 nan 0.000 0.574 2160 Y N 1.647 121.909 120.300 -0.063 0.000 2.299 2160 Y HA 0.437 4.988 4.550 0.001 0.000 0.326 2160 Y C 1.528 177.438 175.900 0.018 0.000 1.164 2160 Y CA -0.475 57.617 58.100 -0.012 0.000 1.234 2160 Y CB 0.831 39.282 38.460 -0.015 0.000 1.219 2160 Y HN 0.647 nan 8.280 nan 0.000 0.497 2161 N N 1.751 120.585 118.700 0.224 0.000 2.721 2161 N HA -0.318 4.423 4.740 0.001 0.000 0.249 2161 N C -0.782 174.812 175.510 0.140 0.000 1.072 2161 N CA 1.035 54.176 53.050 0.152 0.000 0.710 2161 N CB -1.137 37.425 38.487 0.125 0.000 0.993 2161 N HN 0.885 nan 8.380 nan 0.000 0.547 2162 N N -0.417 118.373 118.700 0.150 0.000 2.504 2162 N HA 0.529 5.269 4.740 0.001 0.000 0.268 2162 N C -1.506 174.110 175.510 0.177 0.000 1.184 2162 N CA -0.525 52.623 53.050 0.164 0.000 0.875 2162 N CB 1.566 40.177 38.487 0.207 0.000 1.630 2162 N HN -0.023 nan 8.380 nan 0.000 0.486 2163 L N 2.027 123.332 121.223 0.137 0.000 2.370 2163 L HA 0.686 5.026 4.340 0.001 0.000 0.266 2163 L C -0.712 176.170 176.870 0.019 0.000 1.002 2163 L CA -0.998 53.897 54.840 0.092 0.000 0.818 2163 L CB 2.090 44.175 42.059 0.043 0.000 1.325 2163 L HN 0.279 nan 8.230 nan 0.000 0.418 2164 V N 2.871 122.752 119.914 -0.055 0.000 2.769 2164 V HA 0.524 4.645 4.120 0.001 0.000 0.312 2164 V C -0.646 175.334 176.094 -0.191 0.000 1.061 2164 V CA -0.527 61.640 62.300 -0.222 0.000 0.931 2164 V CB 2.491 34.006 31.823 -0.512 0.000 1.010 2164 V HN 0.407 nan 8.190 nan 0.000 0.433 2165 V N 5.322 125.104 119.914 -0.219 0.000 2.368 2165 V HA 0.321 4.441 4.120 0.001 0.000 0.266 2165 V C -0.118 175.743 176.094 -0.389 0.000 1.045 2165 V CA -0.376 61.713 62.300 -0.351 0.000 0.899 2165 V CB 1.231 32.730 31.823 -0.539 0.000 1.006 2165 V HN 0.917 nan 8.190 nan 0.000 0.470 2166 D N 4.068 124.277 120.400 -0.318 0.000 2.411 2166 D HA 0.227 4.868 4.640 0.001 0.000 0.225 2166 D C 0.655 176.818 176.300 -0.228 0.000 1.156 2166 D CA -0.321 53.561 54.000 -0.196 0.000 0.874 2166 D CB 0.629 41.351 40.800 -0.130 0.000 1.034 2166 D HN 0.399 nan 8.370 nan 0.000 0.502 2167 F N 2.130 122.037 119.950 -0.073 0.000 2.546 2167 F HA 0.009 4.536 4.527 0.001 0.000 0.298 2167 F C 2.231 177.997 175.800 -0.058 0.000 1.120 2167 F CA 0.398 58.349 58.000 -0.080 0.000 1.456 2167 F CB 0.073 39.007 39.000 -0.110 0.000 1.088 2167 F HN 0.292 nan 8.300 nan 0.000 0.572 2168 R N -0.173 120.379 120.500 0.087 0.000 2.193 2168 R HA -0.143 4.197 4.340 0.001 0.000 0.229 2168 R C 2.426 178.748 176.300 0.037 0.000 1.110 2168 R CA 1.335 57.477 56.100 0.069 0.000 0.988 2168 R CB -0.564 29.789 30.300 0.088 0.000 0.871 2168 R HN 0.342 nan 8.270 nan 0.000 0.458 2169 S N 0.503 116.192 115.700 -0.018 0.000 2.423 2169 S HA -0.095 4.375 4.470 0.001 0.000 0.231 2169 S C 1.835 176.412 174.600 -0.039 0.000 1.014 2169 S CA 0.659 58.832 58.200 -0.045 0.000 0.965 2169 S CB -0.140 62.995 63.200 -0.108 0.000 0.785 2169 S HN 0.055 nan 8.310 nan 0.000 0.495 2170 L N 2.783 123.993 121.223 -0.020 0.000 1.970 2170 L HA 0.022 4.363 4.340 0.001 0.000 0.212 2170 L C -0.370 176.459 176.870 -0.068 0.000 1.071 2170 L CA 1.967 56.793 54.840 -0.023 0.000 0.751 2170 L CB -1.693 40.378 42.059 0.020 0.000 0.889 2170 L HN 0.269 nan 8.230 nan 0.000 0.432 2171 P HA -0.130 nan 4.420 nan 0.000 0.219 2171 P C 2.056 179.268 177.300 -0.146 0.000 1.150 2171 P CA 1.525 64.571 63.100 -0.090 0.000 0.814 2171 P CB 0.101 31.773 31.700 -0.047 0.000 0.787 2172 I N -0.710 119.793 120.570 -0.111 0.000 2.202 2172 I HA -0.196 3.974 4.170 0.001 0.000 0.242 2172 I C 2.761 178.604 176.117 -0.457 0.000 1.091 2172 I CA 1.517 62.714 61.300 -0.173 0.000 1.368 2172 I CB -0.655 37.381 38.000 0.060 0.000 1.058 2172 I HN -0.169 nan 8.210 nan 0.000 0.410 2173 M N 0.227 119.662 119.600 -0.276 0.000 2.296 2173 M HA -0.177 4.304 4.480 0.001 0.000 0.265 2173 M C 2.186 178.169 176.300 -0.528 0.000 1.064 2173 M CA 1.263 56.371 55.300 -0.320 0.000 1.109 2173 M CB -0.395 32.192 32.600 -0.021 0.000 1.396 2173 M HN 0.010 nan 8.290 nan 0.000 0.430 2174 K N 1.265 121.447 120.400 -0.363 0.000 2.360 2174 K HA -0.158 4.162 4.320 0.001 0.000 0.201 2174 K C 1.592 177.972 176.600 -0.366 0.000 1.046 2174 K CA 1.492 57.614 56.287 -0.275 0.000 0.940 2174 K CB -0.239 32.154 32.500 -0.177 0.000 0.748 2174 K HN 0.459 nan 8.250 nan 0.000 0.465 2175 Q N -1.220 118.191 119.800 -0.648 0.000 2.364 2175 Q HA -0.116 4.225 4.340 0.001 0.000 0.207 2175 Q C 0.556 176.367 176.000 -0.316 0.000 0.970 2175 Q CA 1.495 56.973 55.803 -0.541 0.000 0.888 2175 Q CB -0.082 28.204 28.738 -0.753 0.000 0.951 2175 Q HN 0.661 nan 8.270 nan 0.000 0.469 2176 W N -2.404 118.901 121.300 0.009 0.000 2.079 2176 W HA 0.696 5.356 4.660 0.001 0.000 0.285 2176 W C -0.100 176.406 176.519 -0.021 0.000 0.891 2176 W CA -0.215 57.129 57.345 -0.001 0.000 1.308 2176 W CB 0.233 29.699 29.460 0.011 0.000 1.047 2176 W HN -0.084 nan 8.180 nan 0.000 0.522 2177 A N 0.794 123.664 122.820 0.082 0.000 2.586 2177 A HA 0.648 4.969 4.320 0.001 0.000 0.290 2177 A C -1.018 176.547 177.584 -0.032 0.000 1.086 2177 A CA -1.241 50.820 52.037 0.041 0.000 0.665 2177 A CB 0.956 20.021 19.000 0.108 0.000 1.279 2177 A HN 0.017 nan 8.150 nan 0.000 0.423 2178 K N 0.177 120.528 120.400 -0.082 0.000 2.237 2178 K HA 0.518 4.839 4.320 0.001 0.000 0.270 2178 K C -0.872 175.777 176.600 0.082 0.000 1.015 2178 K CA -0.186 56.087 56.287 -0.023 0.000 0.949 2178 K CB 1.173 33.627 32.500 -0.076 0.000 0.976 2178 K HN 0.355 nan 8.250 nan 0.000 0.472 2179 V N 4.409 124.370 119.914 0.079 0.000 2.495 2179 V HA 0.354 4.475 4.120 0.001 0.000 0.298 2179 V C -0.360 175.779 176.094 0.076 0.000 1.031 2179 V CA -0.927 61.416 62.300 0.071 0.000 0.871 2179 V CB 1.424 33.257 31.823 0.017 0.000 0.988 2179 V HN 0.584 nan 8.190 nan 0.000 0.432 2180 I N 4.127 124.735 120.570 0.063 0.000 2.493 2180 I HA 0.389 4.560 4.170 0.001 0.000 0.298 2180 I C -0.768 175.391 176.117 0.070 0.000 0.998 2180 I CA -0.861 60.453 61.300 0.025 0.000 1.137 2180 I CB 1.727 39.704 38.000 -0.039 0.000 1.310 2180 I HN 0.705 nan 8.210 nan 0.000 0.445 2181 Y N 4.990 125.290 120.300 0.001 0.000 2.331 2181 Y HA 0.330 4.881 4.550 0.001 0.000 0.338 2181 Y C -0.071 175.863 175.900 0.056 0.000 0.976 2181 Y CA -0.778 57.335 58.100 0.022 0.000 1.137 2181 Y CB 0.824 39.343 38.460 0.099 0.000 1.172 2181 Y HN 0.511 nan 8.280 nan 0.000 0.478 2182 D N 5.104 125.091 120.400 -0.689 0.000 2.365 2182 D HA 0.245 4.885 4.640 0.001 0.000 0.237 2182 D C 0.471 176.258 176.300 -0.855 0.000 1.190 2182 D CA 0.330 54.018 54.000 -0.520 0.000 0.867 2182 D CB 1.472 41.966 40.800 -0.511 0.000 1.050 2182 D HN 0.810 nan 8.370 nan 0.000 0.491 2183 A N 2.961 125.494 122.820 -0.478 0.000 2.067 2183 A HA -0.064 4.256 4.320 0.001 0.000 0.217 2183 A C 1.866 179.417 177.584 -0.055 0.000 1.156 2183 A CA 1.499 53.407 52.037 -0.214 0.000 0.683 2183 A CB -0.170 18.909 19.000 0.131 0.000 0.808 2183 A HN 0.626 nan 8.150 nan 0.000 0.455 2184 T N -3.767 110.745 114.554 -0.069 0.000 3.033 2184 T HA 0.031 4.382 4.350 0.001 0.000 0.248 2184 T C 1.604 176.186 174.700 -0.196 0.000 1.040 2184 T CA 1.202 63.234 62.100 -0.113 0.000 1.133 2184 T CB -0.520 68.259 68.868 -0.149 0.000 0.895 2184 T HN 0.550 nan 8.240 nan 0.000 0.465 2185 H N 1.149 120.186 119.070 -0.055 0.000 2.529 2185 H HA 0.339 4.895 4.556 0.001 0.000 0.277 2185 H C 2.358 177.634 175.328 -0.087 0.000 0.999 2185 H CA 0.859 56.857 56.048 -0.083 0.000 1.256 2185 H CB 0.013 29.678 29.762 -0.161 0.000 1.402 2185 H HN 0.275 nan 8.280 nan 0.000 0.566 2186 S N 0.159 115.846 115.700 -0.022 0.000 2.447 2186 S HA -0.089 4.382 4.470 0.001 0.000 0.233 2186 S C 1.879 176.509 174.600 0.050 0.000 1.006 2186 S CA 1.140 59.333 58.200 -0.013 0.000 0.957 2186 S CB -0.018 63.172 63.200 -0.016 0.000 0.773 2186 S HN 0.468 nan 8.310 nan 0.000 0.507 2187 V N 0.174 120.134 119.914 0.076 0.000 3.427 2187 V HA 0.260 4.380 4.120 0.001 0.000 0.305 2187 V C 0.373 176.533 176.094 0.110 0.000 1.412 2187 V CA -0.571 61.802 62.300 0.121 0.000 1.086 2187 V CB -0.788 31.159 31.823 0.206 0.000 0.964 2187 V HN 0.480 nan 8.190 nan 0.000 0.439 2188 Q N 1.290 121.137 119.800 0.078 0.000 2.354 2188 Q HA 0.575 4.916 4.340 0.001 0.000 0.244 2188 Q C -0.739 175.316 176.000 0.092 0.000 0.969 2188 Q CA -0.549 55.301 55.803 0.079 0.000 0.885 2188 Q CB 1.454 30.237 28.738 0.074 0.000 1.241 2188 Q HN 0.518 nan 8.270 nan 0.000 0.461 2189 L N 2.888 124.168 121.223 0.094 0.000 2.264 2189 L HA 0.434 4.774 4.340 0.001 0.000 0.287 2189 L C -2.153 174.777 176.870 0.099 0.000 1.039 2189 L CA -2.315 52.585 54.840 0.101 0.000 0.829 2189 L CB 0.928 43.047 42.059 0.100 0.000 1.211 2189 L HN 0.561 nan 8.230 nan 0.000 0.427 2190 P HA 0.235 nan 4.420 nan 0.000 0.269 2190 P C 0.478 177.841 177.300 0.105 0.000 1.209 2190 P CA 0.274 63.445 63.100 0.119 0.000 0.776 2190 P CB 0.783 32.572 31.700 0.148 0.000 0.876 2200 M N 0.789 120.482 119.600 0.155 0.000 2.053 2200 M HA 0.497 4.978 4.480 0.001 0.000 0.297 2200 M C 0.914 177.254 176.300 0.067 0.000 0.921 2200 M CA -0.519 54.853 55.300 0.120 0.000 0.918 2200 M CB 2.135 34.861 32.600 0.211 0.000 1.499 2200 M HN 0.639 nan 8.290 nan 0.000 0.422 2201 R N 2.352 122.852 120.500 -0.001 0.000 2.117 2201 R HA -0.202 4.139 4.340 0.001 0.000 0.243 2201 R C 1.616 177.886 176.300 -0.050 0.000 1.143 2201 R CA 2.468 58.562 56.100 -0.010 0.000 0.968 2201 R CB 0.078 30.364 30.300 -0.024 0.000 0.863 2201 R HN 0.847 nan 8.270 nan 0.000 0.444 2202 E N -0.666 119.415 120.200 -0.198 0.000 2.331 2202 E HA -0.204 4.147 4.350 0.001 0.000 0.199 2202 E C 0.725 177.140 176.600 -0.308 0.000 1.008 2202 E CA 1.027 57.238 56.400 -0.315 0.000 0.843 2202 E CB -0.181 29.196 29.700 -0.537 0.000 0.761 2202 E HN 0.436 nan 8.360 nan 0.000 0.507 2203 F N 0.450 120.452 119.950 0.087 0.000 2.695 2203 F HA 0.331 4.859 4.527 0.001 0.000 0.303 2203 F C 1.780 177.668 175.800 0.148 0.000 1.091 2203 F CA -0.524 57.537 58.000 0.102 0.000 1.300 2203 F CB -0.005 39.048 39.000 0.088 0.000 1.071 2203 F HN -0.061 nan 8.300 nan 0.000 0.578 2204 I N -0.362 120.371 120.570 0.273 0.000 2.127 2204 I HA -0.368 3.802 4.170 0.001 0.000 0.241 2204 I C 2.539 178.867 176.117 0.352 0.000 1.075 2204 I CA 1.902 63.362 61.300 0.267 0.000 1.334 2204 I CB -0.479 37.616 38.000 0.159 0.000 1.040 2204 I HN 0.158 nan 8.210 nan 0.000 0.405 2205 F N 2.021 122.043 119.950 0.120 0.000 2.113 2205 F HA -0.130 4.397 4.527 0.001 0.000 0.297 2205 F C -0.421 175.439 175.800 0.099 0.000 1.103 2205 F CA 0.928 58.986 58.000 0.097 0.000 1.248 2205 F CB -0.990 38.044 39.000 0.057 0.000 0.999 2205 F HN 0.021 nan 8.300 nan 0.000 0.475 2206 P HA -0.199 nan 4.420 nan 0.000 0.215 2206 P C 1.775 179.112 177.300 0.061 0.000 1.153 2206 P CA 1.630 64.743 63.100 0.022 0.000 0.853 2206 P CB -0.146 31.617 31.700 0.105 0.000 0.788 2207 L N -1.520 119.819 121.223 0.195 0.000 2.156 2207 L HA -0.064 4.276 4.340 0.001 0.000 0.208 2207 L C 2.495 179.443 176.870 0.131 0.000 1.095 2207 L CA 0.911 55.871 54.840 0.201 0.000 0.770 2207 L CB -0.641 41.655 42.059 0.394 0.000 0.914 2207 L HN -0.063 nan 8.230 nan 0.000 0.439 2208 I N -0.059 120.690 120.570 0.298 0.000 2.394 2208 I HA -0.260 3.910 4.170 0.001 0.000 0.251 2208 I C 2.766 178.960 176.117 0.129 0.000 1.136 2208 I CA 1.047 62.535 61.300 0.312 0.000 1.425 2208 I CB -0.018 38.242 38.000 0.435 0.000 1.079 2208 I HN 0.227 nan 8.210 nan 0.000 0.425 2209 R N 0.533 121.077 120.500 0.074 0.000 2.081 2209 R HA -0.141 4.200 4.340 0.001 0.000 0.235 2209 R C 2.361 178.572 176.300 -0.147 0.000 1.131 2209 R CA 1.409 57.485 56.100 -0.040 0.000 0.960 2209 R CB -0.498 29.710 30.300 -0.153 0.000 0.856 2209 R HN 0.408 nan 8.270 nan 0.000 0.436 2210 A N 1.526 124.178 122.820 -0.280 0.000 1.877 2210 A HA -0.147 4.174 4.320 0.001 0.000 0.216 2210 A C 2.427 179.673 177.584 -0.564 0.000 1.186 2210 A CA 1.771 53.470 52.037 -0.564 0.000 0.620 2210 A CB -0.714 17.653 19.000 -1.056 0.000 0.822 2210 A HN 0.395 nan 8.150 nan 0.000 0.443 2211 A N -0.078 122.487 122.820 -0.425 0.000 1.883 2211 A HA -0.085 4.236 4.320 0.001 0.000 0.217 2211 A C 2.321 179.867 177.584 -0.063 0.000 1.186 2211 A CA 2.589 54.517 52.037 -0.182 0.000 0.624 2211 A CB -1.316 17.502 19.000 -0.305 0.000 0.822 2211 A HN 1.215 nan 8.150 nan 0.000 0.444 2212 V N -2.964 116.949 119.914 -0.002 0.000 2.871 2212 V HA 0.145 4.266 4.120 0.001 0.000 0.256 2212 V C 2.398 178.549 176.094 0.095 0.000 1.082 2212 V CA 1.508 63.849 62.300 0.069 0.000 1.105 2212 V CB -1.176 30.685 31.823 0.063 0.000 0.713 2212 V HN 0.506 nan 8.190 nan 0.000 0.473 2213 A N 0.486 123.309 122.820 0.004 0.000 1.929 2213 A HA 0.000 4.321 4.320 0.001 0.000 0.216 2213 A C 2.325 179.958 177.584 0.083 0.000 1.176 2213 A CA 1.896 53.963 52.037 0.050 0.000 0.628 2213 A CB -0.643 18.312 19.000 -0.074 0.000 0.816 2213 A HN 0.421 nan 8.150 nan 0.000 0.444 2214 V N -0.806 119.064 119.914 -0.073 0.000 2.323 2214 V HA 0.253 4.373 4.120 0.001 0.000 0.244 2214 V C 1.336 177.281 176.094 -0.248 0.000 1.041 2214 V CA 1.422 63.667 62.300 -0.091 0.000 1.025 2214 V CB -1.196 30.569 31.823 -0.097 0.000 0.656 2214 V HN 1.247 nan 8.190 nan 0.000 0.451 2215 G N -0.417 108.131 108.800 -0.420 0.000 3.400 2215 G HA2 0.096 4.057 3.960 0.001 0.000 0.679 2215 G HA3 0.096 4.057 3.960 0.001 0.000 0.679 2215 G C -0.766 173.899 174.900 -0.392 0.000 1.239 2215 G CA -0.645 43.865 45.100 -0.983 0.000 1.049 2215 G HN 1.029 nan 8.290 nan 0.000 0.539 2216 C N 0.319 119.516 119.300 -0.170 0.000 3.285 2216 C HA 0.891 5.351 4.460 0.001 0.000 0.320 2216 C C 0.559 175.631 174.990 0.136 0.000 1.411 2216 C CA -0.473 58.556 59.018 0.019 0.000 1.429 2216 C CB 1.907 29.718 27.740 0.117 0.000 1.812 2216 C HN 0.648 nan 8.230 nan 0.000 0.454 2217 D N 0.219 120.665 120.400 0.077 0.000 2.360 2217 D HA 0.391 5.031 4.640 0.001 0.000 0.210 2217 D C 0.740 176.875 176.300 -0.276 0.000 1.047 2217 D CA 1.200 55.235 54.000 0.058 0.000 0.854 2217 D CB 1.058 41.907 40.800 0.081 0.000 0.936 2217 D HN 1.071 nan 8.370 nan 0.000 0.514 2218 G N -0.274 108.267 108.800 -0.432 0.000 2.466 2218 G HA2 0.401 4.361 3.960 0.001 0.000 0.291 2218 G HA3 0.401 4.361 3.960 0.001 0.000 0.291 2218 G C -1.801 172.863 174.900 -0.393 0.000 1.460 2218 G CA -0.497 44.055 45.100 -0.914 0.000 0.791 2218 G HN -0.056 nan 8.290 nan 0.000 0.505 2219 V N 0.115 119.821 119.914 -0.346 0.000 2.914 2219 V HA 0.760 4.881 4.120 0.001 0.000 0.314 2219 V C -1.295 174.798 176.094 -0.002 0.000 1.084 2219 V CA -0.725 61.577 62.300 0.003 0.000 0.963 2219 V CB 2.016 33.947 31.823 0.180 0.000 1.025 2219 V HN 0.815 nan 8.190 nan 0.000 0.432 2220 F N 4.739 124.609 119.950 -0.133 0.000 2.449 2220 F HA 0.815 5.343 4.527 0.001 0.000 0.342 2220 F C -0.475 175.250 175.800 -0.127 0.000 1.127 2220 F CA -0.663 57.249 58.000 -0.147 0.000 0.975 2220 F CB 1.480 40.382 39.000 -0.163 0.000 1.146 2220 F HN 0.384 nan 8.300 nan 0.000 0.444 2221 M N 5.619 125.012 119.600 -0.345 0.000 2.271 2221 M HA 0.284 4.764 4.480 0.001 0.000 0.285 2221 M C -1.088 175.001 176.300 -0.351 0.000 1.059 2221 M CA -0.490 54.682 55.300 -0.214 0.000 0.940 2221 M CB 2.502 35.034 32.600 -0.113 0.000 1.636 2221 M HN 0.531 nan 8.290 nan 0.000 0.460 2222 E N 1.572 121.627 120.200 -0.241 0.000 2.289 2222 E HA 0.388 4.738 4.350 0.001 0.000 0.278 2222 E C -0.510 176.013 176.600 -0.128 0.000 1.032 2222 E CA -0.137 56.137 56.400 -0.211 0.000 0.854 2222 E CB 1.762 31.385 29.700 -0.128 0.000 1.046 2222 E HN 0.448 nan 8.360 nan 0.000 0.409 2223 T N 2.272 116.760 114.554 -0.111 0.000 2.916 2223 T HA 0.263 4.613 4.350 0.001 0.000 0.305 2223 T C -1.742 172.971 174.700 0.022 0.000 1.119 2223 T CA -0.630 61.441 62.100 -0.048 0.000 1.008 2223 T CB 1.255 70.077 68.868 -0.076 0.000 1.129 2223 T HN 0.470 nan 8.240 nan 0.000 0.480 2224 H N 3.297 122.333 119.070 -0.057 0.000 3.029 2224 H HA 0.334 4.891 4.556 0.001 0.000 0.358 2224 H C -2.549 172.762 175.328 -0.027 0.000 1.129 2224 H CA -1.529 54.499 56.048 -0.035 0.000 1.230 2224 H CB 2.704 32.447 29.762 -0.033 0.000 1.827 2224 H HN 0.327 nan 8.280 nan 0.000 0.530 2225 P HA -0.082 nan 4.420 nan 0.000 0.218 2225 P C -0.668 176.726 177.300 0.155 0.000 1.148 2225 P CA 1.429 64.557 63.100 0.046 0.000 0.822 2225 P CB 0.418 32.098 31.700 -0.032 0.000 0.784 2226 E N -2.515 117.925 120.200 0.399 0.000 2.923 2226 E HA 0.143 4.494 4.350 0.001 0.000 0.266 2226 E C -2.260 174.344 176.600 0.007 0.000 1.157 2226 E CA -1.565 54.944 56.400 0.182 0.000 0.795 2226 E CB 1.106 30.878 29.700 0.120 0.000 1.454 2226 E HN 0.046 nan 8.360 nan 0.000 0.386 2227 P HA -0.311 nan 4.420 nan 0.000 0.218 2227 P C 1.140 178.299 177.300 -0.235 0.000 1.154 2227 P CA 1.612 64.578 63.100 -0.224 0.000 0.872 2227 P CB 0.191 31.840 31.700 -0.084 0.000 0.790 2228 E N 0.305 120.426 120.200 -0.131 0.000 2.160 2228 E HA -0.200 4.151 4.350 0.001 0.000 0.195 2228 E C 1.366 177.893 176.600 -0.122 0.000 0.991 2228 E CA 1.183 57.523 56.400 -0.100 0.000 0.810 2228 E CB -0.763 28.904 29.700 -0.056 0.000 0.742 2228 E HN 0.305 nan 8.360 nan 0.000 0.466 2229 K N 0.684 120.992 120.400 -0.153 0.000 2.404 2229 K HA 0.275 4.595 4.320 0.001 0.000 0.194 2229 K C 0.554 177.018 176.600 -0.226 0.000 1.023 2229 K CA 0.156 56.362 56.287 -0.134 0.000 1.094 2229 K CB 0.549 33.019 32.500 -0.049 0.000 0.841 2229 K HN 0.131 nan 8.250 nan 0.000 0.523 2230 A N 1.080 123.635 122.820 -0.440 0.000 2.448 2230 A HA 0.098 4.419 4.320 0.001 0.000 0.239 2230 A C 0.886 178.344 177.584 -0.210 0.000 1.080 2230 A CA -0.020 51.743 52.037 -0.456 0.000 0.779 2230 A CB 0.144 18.802 19.000 -0.570 0.000 1.026 2230 A HN 0.277 nan 8.150 nan 0.000 0.499 2231 L N 0.647 121.763 121.223 -0.180 0.000 2.592 2231 L HA 0.201 4.541 4.340 0.001 0.000 0.227 2231 L C 0.882 177.752 176.870 -0.001 0.000 1.127 2231 L CA 0.568 55.295 54.840 -0.188 0.000 0.884 2231 L CB -0.128 41.562 42.059 -0.616 0.000 1.065 2231 L HN 0.639 nan 8.230 nan 0.000 0.457 2232 S N -0.996 114.716 115.700 0.021 0.000 2.537 2232 S HA 0.273 4.744 4.470 0.001 0.000 0.271 2232 S C -0.940 173.678 174.600 0.029 0.000 1.148 2232 S CA -0.643 57.605 58.200 0.080 0.000 0.868 2232 S CB 1.133 64.432 63.200 0.166 0.000 1.115 2232 S HN 0.239 nan 8.310 nan 0.000 0.461 2233 D N 1.420 121.840 120.400 0.034 0.000 2.733 2233 D HA -0.189 4.452 4.640 0.001 0.000 0.232 2233 D C 1.151 177.427 176.300 -0.040 0.000 1.161 2233 D CA 1.074 55.075 54.000 0.001 0.000 0.653 2233 D CB -1.200 39.591 40.800 -0.016 0.000 1.052 2233 D HN 0.703 nan 8.370 nan 0.000 0.424 2234 A N -0.499 122.292 122.820 -0.049 0.000 1.940 2234 A HA -0.188 4.132 4.320 0.001 0.000 0.219 2234 A C 2.384 179.930 177.584 -0.064 0.000 1.176 2234 A CA 1.875 53.859 52.037 -0.088 0.000 0.631 2234 A CB -0.158 18.790 19.000 -0.086 0.000 0.814 2234 A HN 0.309 nan 8.150 nan 0.000 0.446 2235 S N -0.938 114.741 115.700 -0.034 0.000 2.447 2235 S HA -0.065 4.405 4.470 0.001 0.000 0.233 2235 S C 1.695 176.282 174.600 -0.021 0.000 1.006 2235 S CA 1.676 59.864 58.200 -0.020 0.000 0.957 2235 S CB -0.193 63.008 63.200 0.003 0.000 0.773 2235 S HN 0.893 nan 8.310 nan 0.000 0.507 2236 T N -1.744 112.789 114.554 -0.036 0.000 3.004 2236 T HA 0.267 4.618 4.350 0.001 0.000 0.266 2236 T C 0.278 174.943 174.700 -0.058 0.000 0.986 2236 T CA -0.343 61.732 62.100 -0.041 0.000 0.902 2236 T CB 0.091 68.926 68.868 -0.055 0.000 1.118 2236 T HN 0.127 nan 8.240 nan 0.000 0.522 2237 Q N 1.401 121.164 119.800 -0.063 0.000 2.311 2237 Q HA 0.345 4.685 4.340 0.001 0.000 0.272 2237 Q C -0.648 175.332 176.000 -0.034 0.000 1.012 2237 Q CA -0.409 55.363 55.803 -0.052 0.000 0.891 2237 Q CB 0.994 29.712 28.738 -0.034 0.000 1.201 2237 Q HN 0.322 nan 8.270 nan 0.000 0.391 2238 L N 5.855 127.057 121.223 -0.036 0.000 2.416 2238 L HA 0.212 4.552 4.340 0.001 0.000 0.272 2238 L C -2.315 174.546 176.870 -0.015 0.000 1.161 2238 L CA -1.295 53.525 54.840 -0.033 0.000 0.845 2238 L CB 0.582 42.611 42.059 -0.051 0.000 1.119 2238 L HN 0.399 nan 8.230 nan 0.000 0.464 2239 P HA -0.001 nan 4.420 nan 0.000 0.267 2239 P C 0.882 178.176 177.300 -0.010 0.000 1.205 2239 P CA 0.062 63.164 63.100 0.002 0.000 0.765 2239 P CB 0.616 32.312 31.700 -0.006 0.000 0.828 2240 L N 2.901 124.124 121.223 0.000 0.000 2.081 2240 L HA -0.249 4.091 4.340 0.001 0.000 0.212 2240 L C 1.996 178.853 176.870 -0.022 0.000 1.080 2240 L CA 2.409 57.238 54.840 -0.019 0.000 0.754 2240 L CB -0.573 41.472 42.059 -0.024 0.000 0.893 2240 L HN 0.451 nan 8.230 nan 0.000 0.433 2241 S N -1.701 113.989 115.700 -0.017 0.000 2.474 2241 S HA -0.211 4.260 4.470 0.001 0.000 0.235 2241 S C 1.611 176.198 174.600 -0.022 0.000 0.997 2241 S CA 0.715 58.906 58.200 -0.016 0.000 0.949 2241 S CB -0.145 63.049 63.200 -0.010 0.000 0.766 2241 S HN 0.558 nan 8.310 nan 0.000 0.517 2242 Q N -0.250 119.527 119.800 -0.038 0.000 2.408 2242 Q HA 0.301 4.642 4.340 0.001 0.000 0.205 2242 Q C 1.759 177.704 176.000 -0.092 0.000 0.919 2242 Q CA 0.051 55.813 55.803 -0.069 0.000 0.932 2242 Q CB -0.104 28.580 28.738 -0.090 0.000 1.058 2242 Q HN 0.466 nan 8.270 nan 0.000 0.517 2243 L N 1.422 122.610 121.223 -0.057 0.000 2.017 2243 L HA -0.217 4.123 4.340 0.001 0.000 0.208 2243 L C 2.178 179.040 176.870 -0.013 0.000 1.073 2243 L CA 1.958 56.771 54.840 -0.046 0.000 0.745 2243 L CB -0.337 41.710 42.059 -0.020 0.000 0.894 2243 L HN 0.211 nan 8.230 nan 0.000 0.432 2244 E N -0.936 119.289 120.200 0.043 0.000 2.038 2244 E HA -0.217 4.133 4.350 0.001 0.000 0.195 2244 E C 2.090 178.747 176.600 0.096 0.000 1.000 2244 E CA 1.250 57.738 56.400 0.147 0.000 0.803 2244 E CB -0.537 29.265 29.700 0.170 0.000 0.750 2244 E HN 0.609 nan 8.360 nan 0.000 0.448 2245 G N 1.313 110.128 108.800 0.025 0.000 2.440 2245 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 2245 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 2245 G C 1.611 176.458 174.900 -0.088 0.000 1.154 2245 G CA 1.004 46.102 45.100 -0.003 0.000 0.767 2245 G HN 0.283 nan 8.290 nan 0.000 0.552 2246 I N 0.272 120.699 120.570 -0.239 0.000 2.315 2246 I HA -0.074 4.097 4.170 0.001 0.000 0.248 2246 I C 2.615 178.655 176.117 -0.129 0.000 1.117 2246 I CA 0.624 61.704 61.300 -0.368 0.000 1.404 2246 I CB -0.157 37.553 38.000 -0.483 0.000 1.071 2246 I HN 0.165 nan 8.210 nan 0.000 0.419 2247 I N 0.646 121.133 120.570 -0.137 0.000 2.252 2247 I HA -0.268 3.902 4.170 0.001 0.000 0.245 2247 I C 2.625 178.567 176.117 -0.292 0.000 1.102 2247 I CA 1.226 62.384 61.300 -0.237 0.000 1.385 2247 I CB -0.235 37.525 38.000 -0.400 0.000 1.064 2247 I HN 0.194 nan 8.210 nan 0.000 0.414 2248 E N 1.617 121.716 120.200 -0.169 0.000 2.077 2248 E HA -0.220 4.130 4.350 0.001 0.000 0.193 2248 E C 2.083 178.703 176.600 0.033 0.000 0.989 2248 E CA 1.816 58.224 56.400 0.013 0.000 0.800 2248 E CB -0.220 29.612 29.700 0.219 0.000 0.746 2248 E HN 0.403 nan 8.360 nan 0.000 0.452 2249 A N 1.323 124.190 122.820 0.079 0.000 1.883 2249 A HA -0.168 4.153 4.320 0.001 0.000 0.217 2249 A C 2.421 180.065 177.584 0.099 0.000 1.186 2249 A CA 1.983 54.114 52.037 0.157 0.000 0.624 2249 A CB -1.098 18.144 19.000 0.404 0.000 0.822 2249 A HN 0.565 nan 8.150 nan 0.000 0.444 2250 I N -2.924 117.689 120.570 0.071 0.000 2.546 2250 I HA -0.090 4.080 4.170 0.001 0.000 0.255 2250 I C 1.997 178.033 176.117 -0.136 0.000 1.163 2250 I CA 1.096 62.401 61.300 0.008 0.000 1.457 2250 I CB -0.347 37.693 38.000 0.065 0.000 1.092 2250 I HN 0.212 nan 8.210 nan 0.000 0.434 2251 L N 1.087 122.213 121.223 -0.162 0.000 2.109 2251 L HA -0.102 4.238 4.340 0.001 0.000 0.207 2251 L C 2.643 179.451 176.870 -0.104 0.000 1.086 2251 L CA 1.420 56.143 54.840 -0.196 0.000 0.760 2251 L CB -0.519 41.458 42.059 -0.136 0.000 0.910 2251 L HN 0.272 nan 8.230 nan 0.000 0.437 2252 E N 0.390 120.565 120.200 -0.042 0.000 2.047 2252 E HA -0.206 4.145 4.350 0.001 0.000 0.191 2252 E C 2.255 178.835 176.600 -0.033 0.000 0.987 2252 E CA 1.233 57.623 56.400 -0.017 0.000 0.799 2252 E CB -0.069 29.641 29.700 0.017 0.000 0.752 2252 E HN 0.442 nan 8.360 nan 0.000 0.449 2253 I N 0.728 121.279 120.570 -0.031 0.000 2.226 2253 I HA -0.265 3.906 4.170 0.001 0.000 0.245 2253 I C 2.705 178.798 176.117 -0.040 0.000 1.100 2253 I CA 1.004 62.288 61.300 -0.028 0.000 1.374 2253 I CB -0.227 37.764 38.000 -0.015 0.000 1.057 2253 I HN 0.021 nan 8.210 nan 0.000 0.413 2254 R N 1.012 121.467 120.500 -0.075 0.000 2.091 2254 R HA -0.235 4.105 4.340 0.001 0.000 0.238 2254 R C 2.368 178.583 176.300 -0.142 0.000 1.136 2254 R CA 1.650 57.700 56.100 -0.084 0.000 0.959 2254 R CB -0.263 29.902 30.300 -0.225 0.000 0.856 2254 R HN 0.266 nan 8.270 nan 0.000 0.437 2255 E N 0.307 120.432 120.200 -0.124 0.000 2.070 2255 E HA -0.167 4.183 4.350 0.001 0.000 0.197 2255 E C 1.865 178.387 176.600 -0.130 0.000 1.004 2255 E CA 1.817 58.147 56.400 -0.116 0.000 0.805 2255 E CB -0.054 29.602 29.700 -0.073 0.000 0.744 2255 E HN 0.287 nan 8.360 nan 0.000 0.451 2256 V N 0.968 120.827 119.914 -0.091 0.000 2.379 2256 V HA -0.158 3.962 4.120 0.001 0.000 0.245 2256 V C 2.535 178.585 176.094 -0.073 0.000 1.044 2256 V CA 1.668 63.929 62.300 -0.066 0.000 1.036 2256 V CB -0.753 31.062 31.823 -0.014 0.000 0.664 2256 V HN 0.341 nan 8.190 nan 0.000 0.453 2257 A N 0.760 123.531 122.820 -0.081 0.000 2.014 2257 A HA -0.142 4.179 4.320 0.001 0.000 0.218 2257 A C 2.483 179.791 177.584 -0.461 0.000 1.163 2257 A CA 1.683 53.689 52.037 -0.051 0.000 0.652 2257 A CB -0.644 18.403 19.000 0.078 0.000 0.808 2257 A HN 0.665 nan 8.150 nan 0.000 0.449 2258 S N 0.500 115.696 115.700 -0.840 0.000 2.419 2258 S HA -0.261 4.210 4.470 0.001 0.000 0.235 2258 S C 1.827 175.951 174.600 -0.793 0.000 1.019 2258 S CA 1.612 58.960 58.200 -1.421 0.000 0.982 2258 S CB -0.456 62.285 63.200 -0.765 0.000 0.789 2258 S HN 0.671 nan 8.310 nan 0.000 0.490 2259 K N 0.624 120.668 120.400 -0.594 0.000 2.218 2259 K HA -0.161 4.160 4.320 0.001 0.000 0.205 2259 K C 0.993 177.199 176.600 -0.657 0.000 1.046 2259 K CA 1.574 57.482 56.287 -0.632 0.000 0.933 2259 K CB -0.284 31.715 32.500 -0.833 0.000 0.728 2259 K HN 0.647 nan 8.250 nan 0.000 0.454 2260 Y N -0.901 119.286 120.300 -0.187 0.000 2.458 2260 Y HA 0.134 4.684 4.550 0.001 0.000 0.256 2260 Y C -0.196 175.758 175.900 0.091 0.000 1.159 2260 Y CA -1.047 57.026 58.100 -0.045 0.000 1.261 2260 Y CB 0.225 38.671 38.460 -0.022 0.000 1.119 2260 Y HN -0.134 nan 8.280 nan 0.000 0.524 2261 Y N 2.251 122.593 120.300 0.071 0.000 2.717 2261 Y HA 0.054 4.604 4.550 0.001 0.000 0.330 2261 Y C 0.666 176.585 175.900 0.031 0.000 1.217 2261 Y CA -0.955 57.172 58.100 0.046 0.000 1.506 2261 Y CB -0.073 38.401 38.460 0.024 0.000 1.268 2261 Y HN 0.129 nan 8.280 nan 0.000 0.561 2262 E N 0.548 120.859 120.200 0.185 0.000 2.366 2262 E HA 0.166 4.516 4.350 0.001 0.000 0.266 2262 E C -0.160 176.483 176.600 0.071 0.000 1.051 2262 E CA -0.181 56.278 56.400 0.099 0.000 0.884 2262 E CB 0.356 30.092 29.700 0.060 0.000 1.006 2262 E HN 0.425 nan 8.360 nan 0.000 0.417 2263 T N 3.985 118.567 114.554 0.048 0.000 2.817 2263 T HA 0.102 4.452 4.350 0.001 0.000 0.295 2263 T C 0.915 175.619 174.700 0.007 0.000 0.958 2263 T CA -0.080 62.038 62.100 0.030 0.000 1.157 2263 T CB -0.231 68.651 68.868 0.022 0.000 0.898 2263 T HN 0.518 nan 8.240 nan 0.000 0.536 2264 I N 0.000 120.568 120.570 -0.003 0.000 2.984 2264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 2264 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 2264 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 2264 I HN 0.000 nan 8.210 nan 0.000 0.494