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 3kwb_1_Y DATA FIRST_RESID 2006 DATA SEQUENCE DYRKKGYVTP VKNQGQcGSC WAFSSVGALE GQLKKKTGKL LNLSPQNLVD DATA SEQUENCE cVSENDGcGG GYMTNAFQYV QKNRGIDSED AYPYVGQEES cMYNPTGKAA DATA SEQUENCE KCRGYREIPE GNEKALKRAV ARVGPVSVAI DASLTSFQFY SKGVYYDESc DATA SEQUENCE NSDNLNHAVL AVGYGIQKGN KHWIIKNSWG ENWGNKGYIL MARNKNNAcG DATA SEQUENCE IANLASFPKM 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 2006 D HA 0.000 nan 4.640 nan 0.000 0.175 2006 D C 0.000 176.099 176.300 -0.336 0.000 2.045 2006 D CA 0.000 53.826 54.000 -0.291 0.000 0.868 2006 D CB 0.000 40.698 40.800 -0.170 0.000 0.688 2007 Y N 1.920 122.171 120.300 -0.082 0.000 2.574 2007 Y HA 0.034 4.583 4.550 -0.002 0.000 0.294 2007 Y C 2.315 178.215 175.900 -0.000 0.000 1.142 2007 Y CA 0.842 58.885 58.100 -0.095 0.000 1.314 2007 Y CB 0.097 38.524 38.460 -0.055 0.000 0.991 2007 Y HN 0.280 nan 8.280 nan 0.000 0.555 2008 R N 0.192 120.749 120.500 0.095 0.000 2.148 2008 R HA -0.107 4.232 4.340 -0.001 0.000 0.227 2008 R C 1.595 177.916 176.300 0.035 0.000 1.103 2008 R CA 1.115 57.259 56.100 0.073 0.000 0.983 2008 R CB -0.128 30.159 30.300 -0.022 0.000 0.874 2008 R HN 0.308 nan 8.270 nan 0.000 0.451 2009 K N 0.279 120.665 120.400 -0.024 0.000 2.487 2009 K HA 0.009 4.328 4.320 -0.001 0.000 0.192 2009 K C 0.925 177.518 176.600 -0.013 0.000 1.027 2009 K CA 0.626 56.891 56.287 -0.037 0.000 1.054 2009 K CB 0.382 32.828 32.500 -0.090 0.000 0.824 2009 K HN 0.086 nan 8.250 nan 0.000 0.510 2010 K N -0.331 120.086 120.400 0.030 0.000 2.447 2010 K HA 0.113 4.432 4.320 -0.001 0.000 0.205 2010 K C 0.372 177.164 176.600 0.320 0.000 1.059 2010 K CA 0.252 56.597 56.287 0.096 0.000 1.065 2010 K CB 1.503 33.950 32.500 -0.088 0.000 0.885 2010 K HN 0.202 nan 8.250 nan 0.000 0.545 2011 G N 1.601 110.561 108.800 0.266 0.000 2.221 2011 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.265 2011 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.265 2011 G C 0.026 175.133 174.900 0.345 0.000 1.041 2011 G CA 0.186 45.441 45.100 0.258 0.000 0.807 2011 G HN 0.332 nan 8.290 nan 0.000 0.502 2012 Y N -1.067 119.309 120.300 0.126 0.000 2.458 2012 Y HA 0.446 4.995 4.550 -0.002 0.000 0.256 2012 Y C 1.057 177.006 175.900 0.081 0.000 1.159 2012 Y CA -0.526 57.629 58.100 0.091 0.000 1.261 2012 Y CB 0.890 39.402 38.460 0.086 0.000 1.119 2012 Y HN 0.216 nan 8.280 nan 0.000 0.524 2013 V N 0.717 120.781 119.914 0.250 0.000 2.483 2013 V HA 0.316 4.435 4.120 -0.001 0.000 0.297 2013 V C 0.240 176.427 176.094 0.156 0.000 1.027 2013 V CA -1.171 61.248 62.300 0.200 0.000 0.855 2013 V CB 1.438 33.415 31.823 0.256 0.000 0.995 2013 V HN 0.232 nan 8.190 nan 0.000 0.424 2014 T N 3.499 118.125 114.554 0.120 0.000 2.754 2014 T HA 0.461 4.810 4.350 -0.001 0.000 0.286 2014 T C -2.203 172.567 174.700 0.116 0.000 0.997 2014 T CA -1.372 60.788 62.100 0.099 0.000 0.982 2014 T CB 0.978 69.890 68.868 0.073 0.000 1.027 2014 T HN 0.529 nan 8.240 nan 0.000 0.529 2015 P HA 0.175 nan 4.420 nan 0.000 0.270 2015 P C -0.243 177.108 177.300 0.084 0.000 1.223 2015 P CA -0.498 62.667 63.100 0.108 0.000 0.785 2015 P CB 0.305 32.057 31.700 0.088 0.000 0.923 2016 V N 3.238 123.201 119.914 0.081 0.000 2.585 2016 V HA 0.017 4.136 4.120 -0.001 0.000 0.296 2016 V C 1.039 177.123 176.094 -0.017 0.000 1.035 2016 V CA 0.498 62.799 62.300 0.002 0.000 1.084 2016 V CB -0.306 31.523 31.823 0.010 0.000 0.953 2016 V HN 0.506 nan 8.190 nan 0.000 0.483 2017 K N 3.386 123.733 120.400 -0.089 0.000 2.168 2017 K HA 0.448 4.767 4.320 -0.001 0.000 0.239 2017 K C -0.338 176.083 176.600 -0.299 0.000 0.999 2017 K CA -0.932 55.271 56.287 -0.141 0.000 0.900 2017 K CB 0.952 33.408 32.500 -0.074 0.000 1.111 2017 K HN 0.530 nan 8.250 nan 0.000 0.452 2018 N N 1.818 120.345 118.700 -0.287 0.000 2.443 2018 N HA 0.037 4.776 4.740 -0.001 0.000 0.269 2018 N C 0.468 175.736 175.510 -0.403 0.000 0.985 2018 N CA -0.123 52.771 53.050 -0.260 0.000 0.921 2018 N CB 1.298 39.745 38.487 -0.067 0.000 1.195 2018 N HN 0.536 nan 8.380 nan 0.000 0.492 2019 Q N 2.642 122.112 119.800 -0.551 0.000 2.378 2019 Q HA 0.169 4.508 4.340 -0.001 0.000 0.205 2019 Q C 0.937 177.000 176.000 0.106 0.000 0.954 2019 Q CA 0.572 56.134 55.803 -0.403 0.000 0.901 2019 Q CB 0.013 28.528 28.738 -0.372 0.000 0.981 2019 Q HN 0.687 nan 8.270 nan 0.000 0.483 2020 G N 1.374 110.188 108.800 0.024 0.000 2.562 2020 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.250 2020 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.250 2020 G C -0.007 174.892 174.900 -0.002 0.000 1.269 2020 G CA 0.121 45.245 45.100 0.040 0.000 0.919 2020 G HN 0.311 nan 8.290 nan 0.000 0.574 2021 Q N -0.416 119.387 119.800 0.004 0.000 2.291 2021 Q HA 0.207 4.546 4.340 -0.001 0.000 0.211 2021 Q C 0.786 176.793 176.000 0.013 0.000 0.925 2021 Q CA 0.691 56.482 55.803 -0.019 0.000 0.949 2021 Q CB -0.336 28.387 28.738 -0.025 0.000 1.015 2021 Q HN 0.723 nan 8.270 nan 0.000 0.477 2022 c N -0.419 118.219 118.600 0.064 0.000 2.322 2022 c HA 0.686 5.255 4.570 -0.001 0.000 0.324 2022 c C 1.261 175.422 174.090 0.119 0.000 1.284 2022 c CA -0.683 55.703 56.329 0.094 0.000 1.606 2022 c CB 0.591 43.179 42.510 0.130 0.000 2.251 2022 c HN 0.552 nan 8.230 nan 0.000 0.502 2023 G N 4.454 113.317 108.800 0.104 0.000 3.197 2023 G HA2 0.236 4.195 3.960 -0.001 0.000 0.257 2023 G HA3 0.236 4.195 3.960 -0.001 0.000 0.257 2023 G C 0.847 175.842 174.900 0.158 0.000 0.835 2023 G CA 0.426 45.606 45.100 0.134 0.000 2.001 2023 G HN 1.206 nan 8.290 nan 0.000 0.625 2024 S N -1.015 114.745 115.700 0.100 0.000 2.582 2024 S HA -0.044 4.425 4.470 -0.001 0.000 0.234 2024 S C 2.209 176.680 174.600 -0.214 0.000 0.961 2024 S CA 0.190 58.291 58.200 -0.166 0.000 0.953 2024 S CB -0.882 62.272 63.200 -0.077 0.000 0.800 2024 S HN 0.773 nan 8.310 nan 0.000 0.471 2025 C N 1.371 120.689 119.300 0.029 0.000 2.391 2025 C HA -0.144 4.315 4.460 -0.001 0.000 0.276 2025 C C 2.686 177.626 174.990 -0.083 0.000 1.217 2025 C CA 0.815 59.836 59.018 0.004 0.000 1.766 2025 C CB -2.164 25.581 27.740 0.008 0.000 2.046 2025 C HN 0.897 nan 8.230 nan 0.000 0.475 2026 W N 2.436 123.700 121.300 -0.061 0.000 2.350 2026 W HA 0.006 4.666 4.660 -0.001 0.000 0.289 2026 W C 2.191 178.625 176.519 -0.142 0.000 1.215 2026 W CA 1.290 58.559 57.345 -0.128 0.000 1.236 2026 W CB -1.385 27.981 29.460 -0.157 0.000 1.130 2026 W HN 0.498 nan 8.180 nan 0.000 0.541 2027 A N 0.926 123.082 122.820 -1.107 0.000 1.897 2027 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 2027 A C 1.868 179.076 177.584 -0.626 0.000 1.181 2027 A CA 1.373 52.729 52.037 -1.135 0.000 0.620 2027 A CB -1.371 16.723 19.000 -1.510 0.000 0.821 2027 A HN 0.233 nan 8.150 nan 0.000 0.443 2028 F N -0.044 119.640 119.950 -0.443 0.000 2.146 2028 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 2028 F C 2.962 178.639 175.800 -0.205 0.000 1.096 2028 F CA 1.489 59.303 58.000 -0.309 0.000 1.275 2028 F CB -0.370 38.437 39.000 -0.321 0.000 1.008 2028 F HN 0.258 nan 8.300 nan 0.000 0.480 2029 S N -0.538 115.145 115.700 -0.030 0.000 2.359 2029 S HA -0.195 4.274 4.470 -0.001 0.000 0.224 2029 S C 2.335 176.956 174.600 0.035 0.000 1.035 2029 S CA 1.870 60.056 58.200 -0.022 0.000 1.018 2029 S CB -0.502 62.669 63.200 -0.047 0.000 0.876 2029 S HN 0.309 nan 8.310 nan 0.000 0.448 2030 S N 0.533 116.230 115.700 -0.007 0.000 2.368 2030 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 2030 S C 1.883 176.577 174.600 0.157 0.000 1.030 2030 S CA 1.294 59.528 58.200 0.057 0.000 0.999 2030 S CB -0.574 62.550 63.200 -0.125 0.000 0.844 2030 S HN 0.401 nan 8.310 nan 0.000 0.459 2031 V N 1.624 121.537 119.914 -0.002 0.000 2.407 2031 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 2031 V C 2.527 178.644 176.094 0.038 0.000 1.055 2031 V CA 1.939 64.231 62.300 -0.014 0.000 1.049 2031 V CB -1.296 30.434 31.823 -0.154 0.000 0.662 2031 V HN 0.597 nan 8.190 nan 0.000 0.455 2032 G N -0.763 108.065 108.800 0.047 0.000 2.418 2032 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 2032 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 2032 G C 1.759 176.705 174.900 0.077 0.000 1.158 2032 G CA 0.989 46.124 45.100 0.060 0.000 0.771 2032 G HN 0.609 nan 8.290 nan 0.000 0.545 2033 A N 0.506 123.399 122.820 0.121 0.000 1.898 2033 A HA 0.141 4.460 4.320 -0.001 0.000 0.216 2033 A C 2.434 180.060 177.584 0.069 0.000 1.181 2033 A CA 1.192 53.298 52.037 0.116 0.000 0.620 2033 A CB -0.400 18.731 19.000 0.218 0.000 0.819 2033 A HN 0.341 nan 8.150 nan 0.000 0.442 2034 L N -0.586 120.701 121.223 0.107 0.000 2.046 2034 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 2034 L C 2.581 179.463 176.870 0.020 0.000 1.077 2034 L CA 1.642 56.517 54.840 0.059 0.000 0.747 2034 L CB -0.572 41.553 42.059 0.110 0.000 0.896 2034 L HN 0.466 nan 8.230 nan 0.000 0.432 2035 E N -0.086 120.129 120.200 0.026 0.000 2.110 2035 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 2035 E C 2.235 178.815 176.600 -0.033 0.000 0.988 2035 E CA 1.046 57.447 56.400 0.002 0.000 0.804 2035 E CB -0.335 29.377 29.700 0.021 0.000 0.745 2035 E HN 0.579 nan 8.360 nan 0.000 0.458 2036 G N 1.113 109.904 108.800 -0.014 0.000 2.421 2036 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 2036 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 2036 G C 1.551 176.388 174.900 -0.106 0.000 1.171 2036 G CA 0.430 45.510 45.100 -0.033 0.000 0.775 2036 G HN 0.085 nan 8.290 nan 0.000 0.543 2037 Q N -0.313 119.449 119.800 -0.063 0.000 2.167 2037 Q HA 0.029 4.369 4.340 -0.001 0.000 0.202 2037 Q C 2.549 178.496 176.000 -0.088 0.000 0.970 2037 Q CA 0.547 56.314 55.803 -0.060 0.000 0.855 2037 Q CB -0.536 28.185 28.738 -0.028 0.000 0.911 2037 Q HN 0.461 nan 8.270 nan 0.000 0.438 2038 L N 1.235 122.407 121.223 -0.084 0.000 2.046 2038 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 2038 L C 2.265 179.052 176.870 -0.137 0.000 1.077 2038 L CA 1.856 56.648 54.840 -0.080 0.000 0.747 2038 L CB -0.476 41.553 42.059 -0.050 0.000 0.896 2038 L HN 0.013 nan 8.230 nan 0.000 0.432 2039 K N 0.187 120.447 120.400 -0.233 0.000 2.026 2039 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 2039 K C 2.264 178.609 176.600 -0.424 0.000 1.048 2039 K CA 2.014 58.080 56.287 -0.368 0.000 0.929 2039 K CB -0.379 31.759 32.500 -0.602 0.000 0.713 2039 K HN 0.303 nan 8.250 nan 0.000 0.439 2040 K N 0.461 120.579 120.400 -0.470 0.000 2.063 2040 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 2040 K C 2.152 178.707 176.600 -0.075 0.000 1.048 2040 K CA 1.910 58.071 56.287 -0.211 0.000 0.928 2040 K CB -0.152 32.344 32.500 -0.006 0.000 0.713 2040 K HN 0.188 nan 8.250 nan 0.000 0.442 2041 K N -0.280 120.077 120.400 -0.072 0.000 2.137 2041 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 2041 K C 1.549 178.129 176.600 -0.035 0.000 1.052 2041 K CA 1.619 57.885 56.287 -0.034 0.000 0.961 2041 K CB 0.151 32.635 32.500 -0.025 0.000 0.741 2041 K HN 0.285 nan 8.250 nan 0.000 0.452 2042 T N -3.847 110.675 114.554 -0.053 0.000 3.054 2042 T HA 0.264 4.613 4.350 -0.001 0.000 0.255 2042 T C 1.311 175.985 174.700 -0.044 0.000 1.035 2042 T CA 0.395 62.471 62.100 -0.039 0.000 0.941 2042 T CB 0.625 69.473 68.868 -0.034 0.000 1.026 2042 T HN 0.386 nan 8.240 nan 0.000 0.533 2043 G N 1.711 110.470 108.800 -0.069 0.000 2.257 2043 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.267 2043 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.267 2043 G C 0.005 174.867 174.900 -0.064 0.000 0.984 2043 G CA 0.574 45.639 45.100 -0.060 0.000 0.626 2043 G HN 0.697 nan 8.290 nan 0.000 0.540 2044 K N -0.561 119.801 120.400 -0.065 0.000 2.208 2044 K HA 0.824 5.144 4.320 -0.001 0.000 0.247 2044 K C -0.853 175.708 176.600 -0.065 0.000 0.953 2044 K CA -1.009 55.249 56.287 -0.048 0.000 0.837 2044 K CB 2.455 34.940 32.500 -0.025 0.000 1.131 2044 K HN 0.193 nan 8.250 nan 0.000 0.431 2045 L N 3.064 124.262 121.223 -0.041 0.000 2.409 2045 L HA 0.658 4.997 4.340 -0.001 0.000 0.262 2045 L C -1.779 175.089 176.870 -0.004 0.000 0.992 2045 L CA -0.554 54.266 54.840 -0.034 0.000 0.817 2045 L CB 1.760 43.800 42.059 -0.033 0.000 1.350 2045 L HN 0.747 nan 8.230 nan 0.000 0.411 2046 L N 0.566 121.791 121.223 0.003 0.000 2.775 2046 L HA 0.628 4.967 4.340 -0.001 0.000 0.263 2046 L C -1.381 175.502 176.870 0.023 0.000 1.017 2046 L CA -1.041 53.810 54.840 0.018 0.000 0.891 2046 L CB 1.852 43.922 42.059 0.018 0.000 1.482 2046 L HN 0.485 nan 8.230 nan 0.000 0.410 2047 N N 2.273 120.991 118.700 0.030 0.000 2.452 2047 N HA 0.402 5.141 4.740 -0.001 0.000 0.266 2047 N C -0.586 174.937 175.510 0.021 0.000 1.209 2047 N CA 0.090 53.157 53.050 0.029 0.000 0.929 2047 N CB 0.971 39.482 38.487 0.040 0.000 1.063 2047 N HN 0.498 nan 8.380 nan 0.000 0.472 2048 L N 0.335 121.560 121.223 0.003 0.000 2.431 2048 L HA 0.270 4.609 4.340 -0.001 0.000 0.260 2048 L C 1.113 177.954 176.870 -0.049 0.000 1.098 2048 L CA -0.641 54.196 54.840 -0.005 0.000 0.800 2048 L CB 0.816 42.873 42.059 -0.002 0.000 1.210 2048 L HN 0.384 nan 8.230 nan 0.000 0.465 2049 S N 1.875 117.543 115.700 -0.053 0.000 2.409 2049 S HA 0.267 4.736 4.470 -0.001 0.000 0.308 2049 S C -1.451 172.985 174.600 -0.272 0.000 1.080 2049 S CA -1.566 56.562 58.200 -0.120 0.000 1.081 2049 S CB 0.623 63.785 63.200 -0.065 0.000 1.009 2049 S HN 0.358 nan 8.310 nan 0.000 0.502 2050 P HA -0.097 nan 4.420 nan 0.000 0.222 2050 P C 1.170 178.190 177.300 -0.467 0.000 1.153 2050 P CA 0.659 63.365 63.100 -0.657 0.000 0.798 2050 P CB 0.295 31.148 31.700 -1.411 0.000 0.796 2051 Q N 1.019 120.664 119.800 -0.259 0.000 2.167 2051 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 2051 Q C 2.162 177.806 176.000 -0.593 0.000 0.970 2051 Q CA 1.614 57.284 55.803 -0.223 0.000 0.855 2051 Q CB -1.150 27.577 28.738 -0.018 0.000 0.911 2051 Q HN 0.285 nan 8.270 nan 0.000 0.438 2052 N N -1.227 116.924 118.700 -0.915 0.000 2.120 2052 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 2052 N C 1.320 176.567 175.510 -0.438 0.000 1.024 2052 N CA 0.969 53.431 53.050 -0.980 0.000 0.852 2052 N CB 0.036 38.208 38.487 -0.525 0.000 1.003 2052 N HN 0.222 nan 8.380 nan 0.000 0.424 2053 L N 0.807 121.817 121.223 -0.355 0.000 2.023 2053 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 2053 L C 2.490 179.267 176.870 -0.154 0.000 1.073 2053 L CA 0.939 55.618 54.840 -0.269 0.000 0.745 2053 L CB -1.359 40.561 42.059 -0.232 0.000 0.900 2053 L HN 0.133 nan 8.230 nan 0.000 0.435 2054 V N 0.473 120.247 119.914 -0.233 0.000 2.324 2054 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 2054 V C 2.045 178.135 176.094 -0.006 0.000 1.060 2054 V CA 1.942 64.206 62.300 -0.060 0.000 1.042 2054 V CB -0.488 31.268 31.823 -0.112 0.000 0.650 2054 V HN 0.419 nan 8.190 nan 0.000 0.450 2055 D N -1.615 118.737 120.400 -0.080 0.000 2.333 2055 D HA 0.003 4.643 4.640 -0.001 0.000 0.208 2055 D C 1.681 177.948 176.300 -0.056 0.000 0.984 2055 D CA 0.967 54.956 54.000 -0.019 0.000 0.873 2055 D CB 0.068 40.918 40.800 0.083 0.000 0.935 2055 D HN 0.513 nan 8.370 nan 0.000 0.521 2056 c N 0.112 118.589 118.600 -0.204 0.000 3.230 2056 c HA 0.225 4.794 4.570 -0.001 0.000 0.300 2056 c C 1.022 174.778 174.090 -0.558 0.000 1.292 2056 c CA -0.411 55.720 56.329 -0.330 0.000 1.707 2056 c CB 0.292 42.586 42.510 -0.359 0.000 2.181 2056 c HN -0.054 nan 8.230 nan 0.000 0.655 2057 V N 3.417 123.028 119.914 -0.504 0.000 2.223 2057 V HA 0.078 4.197 4.120 -0.001 0.000 0.249 2057 V C 1.537 177.520 176.094 -0.185 0.000 1.233 2057 V CA 0.787 62.863 62.300 -0.373 0.000 1.131 2057 V CB -0.297 31.378 31.823 -0.247 0.000 1.298 2057 V HN 0.678 nan 8.190 nan 0.000 0.498 2058 S N 2.013 117.640 115.700 -0.122 0.000 2.493 2058 S HA -0.164 4.305 4.470 -0.001 0.000 0.243 2058 S C 1.253 175.800 174.600 -0.088 0.000 0.991 2058 S CA 1.107 59.261 58.200 -0.076 0.000 0.957 2058 S CB -0.241 62.939 63.200 -0.032 0.000 0.756 2058 S HN 0.809 nan 8.310 nan 0.000 0.521 2059 E N 0.906 121.039 120.200 -0.113 0.000 2.435 2059 E HA 0.126 4.475 4.350 -0.001 0.000 0.195 2059 E C 0.338 176.815 176.600 -0.205 0.000 1.029 2059 E CA 0.079 56.405 56.400 -0.123 0.000 0.865 2059 E CB -0.066 29.572 29.700 -0.103 0.000 0.833 2059 E HN 0.706 nan 8.360 nan 0.000 0.510 2060 N N 0.463 118.994 118.700 -0.282 0.000 2.518 2060 N HA 0.124 4.863 4.740 -0.001 0.000 0.284 2060 N C -0.359 175.011 175.510 -0.233 0.000 1.230 2060 N CA -0.616 52.178 53.050 -0.427 0.000 0.941 2060 N CB 1.060 39.036 38.487 -0.851 0.000 1.219 2060 N HN -0.090 nan 8.380 nan 0.000 0.560 2061 D N 0.425 120.700 120.400 -0.208 0.000 2.525 2061 D HA 0.158 4.798 4.640 -0.001 0.000 0.229 2061 D C 1.253 177.582 176.300 0.049 0.000 1.202 2061 D CA 0.030 53.988 54.000 -0.071 0.000 0.828 2061 D CB 0.215 40.965 40.800 -0.083 0.000 1.008 2061 D HN 0.819 nan 8.370 nan 0.000 0.493 2062 G N 1.375 110.274 108.800 0.165 0.000 2.634 2062 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.318 2062 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.318 2062 G C 1.363 176.452 174.900 0.315 0.000 1.207 2062 G CA 0.572 45.838 45.100 0.277 0.000 0.987 2062 G HN 0.437 nan 8.290 nan 0.000 0.547 2063 c N 2.098 120.794 118.600 0.161 0.000 2.522 2063 c HA 0.413 4.982 4.570 -0.001 0.000 0.271 2063 c C 2.774 176.939 174.090 0.125 0.000 1.425 2063 c CA 1.029 57.439 56.329 0.136 0.000 1.751 2063 c CB -1.175 41.380 42.510 0.075 0.000 1.775 2063 c HN 1.044 nan 8.230 nan 0.000 0.557 2064 G N -0.367 108.496 108.800 0.104 0.000 2.985 2064 G HA2 0.477 4.437 3.960 -0.001 0.000 0.209 2064 G HA3 0.477 4.437 3.960 -0.001 0.000 0.209 2064 G C 0.657 175.572 174.900 0.026 0.000 1.165 2064 G CA 0.913 46.042 45.100 0.047 0.000 0.776 2064 G HN 0.816 nan 8.290 nan 0.000 0.541 2065 G N -2.299 106.554 108.800 0.089 0.000 2.347 2065 G HA2 0.554 4.513 3.960 -0.001 0.000 0.341 2065 G HA3 0.554 4.513 3.960 -0.001 0.000 0.341 2065 G C -0.243 174.411 174.900 -0.410 0.000 1.287 2065 G CA -0.022 45.052 45.100 -0.044 0.000 0.984 2065 G HN 1.770 nan 8.290 nan 0.000 0.526 2066 G N -2.166 106.150 108.800 -0.807 0.000 2.361 2066 G HA2 0.591 4.551 3.960 -0.001 0.000 0.305 2066 G HA3 0.591 4.551 3.960 -0.001 0.000 0.305 2066 G C -1.762 172.406 174.900 -1.220 0.000 1.367 2066 G CA -0.296 44.004 45.100 -1.333 0.000 0.951 2066 G HN 1.402 nan 8.290 nan 0.000 0.615 2067 Y N -0.284 119.567 120.300 -0.747 0.000 2.468 2067 Y HA 0.597 5.147 4.550 -0.000 0.000 0.342 2067 Y C 1.644 177.277 175.900 -0.445 0.000 1.021 2067 Y CA -0.999 56.832 58.100 -0.447 0.000 1.079 2067 Y CB 1.976 40.231 38.460 -0.342 0.000 1.226 2067 Y HN 0.470 nan 8.280 nan 0.000 0.460 2068 M N 0.045 119.560 119.600 -0.142 0.000 2.175 2068 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 2068 M C 2.053 177.893 176.300 -0.766 0.000 1.063 2068 M CA 2.025 57.083 55.300 -0.404 0.000 1.119 2068 M CB -0.921 31.476 32.600 -0.340 0.000 1.377 2068 M HN 0.859 nan 8.290 nan 0.000 0.415 2069 T N -1.746 112.492 114.554 -0.526 0.000 2.759 2069 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 2069 T C 1.645 176.043 174.700 -0.504 0.000 1.042 2069 T CA 1.942 63.634 62.100 -0.679 0.000 1.140 2069 T CB -1.012 67.372 68.868 -0.807 0.000 0.864 2069 T HN 0.521 nan 8.240 nan 0.000 0.455 2070 N N 1.488 119.983 118.700 -0.341 0.000 2.309 2070 N HA 0.091 4.830 4.740 -0.001 0.000 0.182 2070 N C 2.234 177.657 175.510 -0.145 0.000 1.018 2070 N CA 0.722 53.646 53.050 -0.210 0.000 0.876 2070 N CB -0.262 38.087 38.487 -0.231 0.000 0.972 2070 N HN 0.568 nan 8.380 nan 0.000 0.434 2071 A N 0.921 123.598 122.820 -0.238 0.000 1.873 2071 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 2071 A C 1.602 179.220 177.584 0.056 0.000 1.186 2071 A CA 1.040 53.035 52.037 -0.069 0.000 0.616 2071 A CB -0.649 18.284 19.000 -0.112 0.000 0.823 2071 A HN 0.145 nan 8.150 nan 0.000 0.442 2072 F N 0.442 120.414 119.950 0.038 0.000 2.134 2072 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 2072 F C 2.663 178.509 175.800 0.076 0.000 1.097 2072 F CA 1.263 59.292 58.000 0.050 0.000 1.264 2072 F CB -1.182 37.834 39.000 0.027 0.000 1.001 2072 F HN 0.309 nan 8.300 nan 0.000 0.479 2073 Q N -1.107 118.839 119.800 0.243 0.000 2.084 2073 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 2073 Q C 2.161 178.231 176.000 0.118 0.000 0.978 2073 Q CA 1.980 57.897 55.803 0.191 0.000 0.844 2073 Q CB -0.699 28.131 28.738 0.152 0.000 0.898 2073 Q HN 0.552 nan 8.270 nan 0.000 0.426 2074 Y N 0.982 121.293 120.300 0.018 0.000 2.097 2074 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 2074 Y C 2.054 177.936 175.900 -0.030 0.000 1.152 2074 Y CA 1.417 59.506 58.100 -0.019 0.000 1.136 2074 Y CB -0.434 38.005 38.460 -0.036 0.000 0.975 2074 Y HN -0.162 nan 8.280 nan 0.000 0.498 2075 V N 1.319 121.136 119.914 -0.163 0.000 2.392 2075 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 2075 V C 2.476 178.448 176.094 -0.203 0.000 1.059 2075 V CA 2.290 64.440 62.300 -0.249 0.000 1.051 2075 V CB -0.955 30.890 31.823 0.037 0.000 0.658 2075 V HN 0.580 nan 8.190 nan 0.000 0.455 2076 Q N 0.381 120.136 119.800 -0.076 0.000 1.993 2076 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 2076 Q C 2.284 178.223 176.000 -0.102 0.000 0.984 2076 Q CA 1.903 57.675 55.803 -0.052 0.000 0.837 2076 Q CB -0.114 28.634 28.738 0.016 0.000 0.902 2076 Q HN 0.576 nan 8.270 nan 0.000 0.423 2077 K N 0.063 120.392 120.400 -0.117 0.000 2.288 2077 K HA -0.102 4.217 4.320 -0.001 0.000 0.201 2077 K C 1.648 178.133 176.600 -0.193 0.000 1.048 2077 K CA 1.091 57.308 56.287 -0.117 0.000 0.956 2077 K CB -0.064 32.394 32.500 -0.071 0.000 0.746 2077 K HN 0.207 nan 8.250 nan 0.000 0.461 2078 N N 0.983 119.458 118.700 -0.376 0.000 2.446 2078 N HA -0.044 4.695 4.740 -0.001 0.000 0.179 2078 N C -0.395 174.935 175.510 -0.299 0.000 1.054 2078 N CA 0.299 53.060 53.050 -0.481 0.000 0.905 2078 N CB 0.237 38.084 38.487 -1.067 0.000 0.973 2078 N HN 0.008 nan 8.380 nan 0.000 0.448 2079 R N -1.629 118.745 120.500 -0.211 0.000 3.654 2079 R HA -0.113 4.226 4.340 -0.001 0.000 0.302 2079 R C -0.223 176.043 176.300 -0.057 0.000 1.166 2079 R CA 0.428 56.471 56.100 -0.095 0.000 0.810 2079 R CB -1.988 28.290 30.300 -0.037 0.000 1.323 2079 R HN 0.426 nan 8.270 nan 0.000 0.478 2080 G N -0.281 108.442 108.800 -0.129 0.000 2.350 2080 G HA2 0.359 4.319 3.960 -0.001 0.000 0.304 2080 G HA3 0.359 4.319 3.960 -0.001 0.000 0.304 2080 G C -1.522 173.341 174.900 -0.063 0.000 1.421 2080 G CA -0.449 44.640 45.100 -0.018 0.000 0.934 2080 G HN 0.140 nan 8.290 nan 0.000 0.632 2081 I N 0.255 120.894 120.570 0.114 0.000 2.656 2081 I HA 0.471 4.640 4.170 -0.001 0.000 0.292 2081 I C -1.090 175.183 176.117 0.260 0.000 1.144 2081 I CA -0.986 60.421 61.300 0.178 0.000 1.038 2081 I CB 1.969 40.035 38.000 0.110 0.000 1.244 2081 I HN 0.509 nan 8.210 nan 0.000 0.420 2082 D N 4.434 125.033 120.400 0.331 0.000 2.358 2082 D HA 0.230 4.869 4.640 -0.001 0.000 0.244 2082 D C -0.001 176.380 176.300 0.134 0.000 1.163 2082 D CA 0.112 54.252 54.000 0.233 0.000 0.945 2082 D CB 1.448 42.421 40.800 0.288 0.000 1.152 2082 D HN 0.592 nan 8.370 nan 0.000 0.451 2083 S N -0.023 115.741 115.700 0.106 0.000 2.614 2083 S HA 0.064 4.533 4.470 -0.001 0.000 0.265 2083 S C 1.123 175.774 174.600 0.085 0.000 1.303 2083 S CA -0.544 57.700 58.200 0.074 0.000 1.000 2083 S CB 1.697 64.932 63.200 0.059 0.000 0.935 2083 S HN 0.439 nan 8.310 nan 0.000 0.551 2084 E N 1.050 121.288 120.200 0.062 0.000 2.058 2084 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 2084 E C 1.196 177.857 176.600 0.101 0.000 0.997 2084 E CA 2.086 58.531 56.400 0.075 0.000 0.801 2084 E CB -0.576 29.159 29.700 0.058 0.000 0.746 2084 E HN 0.718 nan 8.360 nan 0.000 0.450 2085 D N -0.103 120.344 120.400 0.077 0.000 2.149 2085 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 2085 D C 1.598 177.939 176.300 0.068 0.000 0.990 2085 D CA 1.678 55.718 54.000 0.067 0.000 0.839 2085 D CB -0.323 40.506 40.800 0.047 0.000 0.948 2085 D HN 0.377 nan 8.370 nan 0.000 0.460 2086 A N -1.055 121.813 122.820 0.080 0.000 2.169 2086 A HA -0.074 4.245 4.320 -0.001 0.000 0.212 2086 A C 0.275 177.928 177.584 0.115 0.000 1.153 2086 A CA 0.423 52.501 52.037 0.067 0.000 0.756 2086 A CB 0.040 19.072 19.000 0.055 0.000 0.813 2086 A HN 0.237 nan 8.150 nan 0.000 0.471 2087 Y N -0.615 119.698 120.300 0.022 0.000 2.532 2087 Y HA 0.343 4.892 4.550 -0.002 0.000 0.318 2087 Y C -3.204 172.721 175.900 0.041 0.000 1.138 2087 Y CA -3.249 54.869 58.100 0.030 0.000 1.306 2087 Y CB 0.746 39.236 38.460 0.051 0.000 1.106 2087 Y HN 0.009 nan 8.280 nan 0.000 0.588 2088 P HA 0.012 nan 4.420 nan 0.000 0.269 2088 P C -0.905 176.535 177.300 0.233 0.000 1.209 2088 P CA 0.338 63.559 63.100 0.201 0.000 0.776 2088 P CB 0.461 32.234 31.700 0.122 0.000 0.876 2089 Y N 3.311 123.661 120.300 0.082 0.000 2.402 2089 Y HA 0.217 4.766 4.550 -0.003 0.000 0.333 2089 Y C 1.113 177.059 175.900 0.077 0.000 1.076 2089 Y CA 0.157 58.297 58.100 0.066 0.000 1.299 2089 Y CB 0.456 38.969 38.460 0.088 0.000 1.197 2089 Y HN 0.174 nan 8.280 nan 0.000 0.517 2090 V N 2.029 121.623 119.914 -0.534 0.000 3.432 2090 V HA 0.373 4.492 4.120 -0.001 0.000 0.298 2090 V C 1.112 176.872 176.094 -0.557 0.000 1.464 2090 V CA 0.155 62.224 62.300 -0.384 0.000 1.046 2090 V CB 0.025 31.743 31.823 -0.175 0.000 0.887 2090 V HN 1.219 nan 8.190 nan 0.000 0.441 2091 G N 0.477 108.540 108.800 -1.228 0.000 2.249 2091 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.273 2091 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.273 2091 G C -0.060 174.689 174.900 -0.252 0.000 1.036 2091 G CA 1.055 45.755 45.100 -0.667 0.000 0.824 2091 G HN 1.015 nan 8.290 nan 0.000 0.504 2092 Q N -0.711 118.947 119.800 -0.237 0.000 2.353 2092 Q HA 0.389 4.728 4.340 -0.001 0.000 0.275 2092 Q C -0.784 175.176 176.000 -0.068 0.000 1.029 2092 Q CA -0.737 55.005 55.803 -0.103 0.000 0.848 2092 Q CB 1.340 30.028 28.738 -0.084 0.000 1.390 2092 Q HN 0.432 nan 8.270 nan 0.000 0.401 2093 E N 2.405 122.591 120.200 -0.024 0.000 2.344 2093 E HA 0.126 4.476 4.350 -0.001 0.000 0.270 2093 E C -0.792 175.810 176.600 0.004 0.000 1.021 2093 E CA 0.358 56.757 56.400 -0.001 0.000 0.887 2093 E CB 0.898 30.607 29.700 0.015 0.000 0.997 2093 E HN 0.431 nan 8.360 nan 0.000 0.429 2094 E N 1.247 121.461 120.200 0.022 0.000 2.450 2094 E HA 0.390 4.739 4.350 -0.001 0.000 0.272 2094 E C -0.911 175.717 176.600 0.047 0.000 0.967 2094 E CA -0.960 55.458 56.400 0.029 0.000 0.818 2094 E CB 1.041 30.761 29.700 0.034 0.000 1.401 2094 E HN 0.170 nan 8.360 nan 0.000 0.450 2095 S N 0.334 116.059 115.700 0.043 0.000 2.572 2095 S HA 0.023 4.492 4.470 -0.001 0.000 0.279 2095 S C -0.025 174.632 174.600 0.096 0.000 1.341 2095 S CA -0.650 57.582 58.200 0.053 0.000 1.043 2095 S CB 0.519 63.741 63.200 0.037 0.000 0.887 2095 S HN 0.589 nan 8.310 nan 0.000 0.516 2096 c N 5.288 123.954 118.600 0.110 0.000 2.592 2096 c HA 0.161 4.730 4.570 -0.001 0.000 0.408 2096 c C 0.960 175.174 174.090 0.206 0.000 1.436 2096 c CA 0.043 56.483 56.329 0.186 0.000 1.595 2096 c CB -1.792 40.809 42.510 0.153 0.000 2.487 2096 c HN 0.845 nan 8.230 nan 0.000 0.610 2097 M N 6.321 126.094 119.600 0.288 0.000 2.685 2097 M HA 0.140 4.619 4.480 -0.001 0.000 0.355 2097 M C -0.196 176.173 176.300 0.116 0.000 1.197 2097 M CA -0.402 54.925 55.300 0.044 0.000 0.947 2097 M CB -0.092 32.338 32.600 -0.284 0.000 1.346 2097 M HN 0.820 nan 8.290 nan 0.000 0.516 2098 Y N 2.268 122.762 120.300 0.324 0.000 2.811 2098 Y HA 0.026 4.575 4.550 -0.002 0.000 0.334 2098 Y C -0.104 175.886 175.900 0.149 0.000 1.247 2098 Y CA 0.749 59.048 58.100 0.331 0.000 1.526 2098 Y CB 0.330 38.973 38.460 0.304 0.000 1.284 2098 Y HN 0.215 nan 8.280 nan 0.000 0.586 2099 N N 8.005 126.272 118.700 -0.723 0.000 2.461 2099 N HA 0.276 5.015 4.740 -0.001 0.000 0.284 2099 N C -2.321 172.691 175.510 -0.831 0.000 1.049 2099 N CA -2.189 50.510 53.050 -0.584 0.000 0.889 2099 N CB 2.154 40.475 38.487 -0.278 0.000 1.365 2099 N HN 0.364 nan 8.380 nan 0.000 0.499 2100 P HA -0.116 nan 4.420 nan 0.000 0.223 2100 P C 0.939 178.156 177.300 -0.139 0.000 1.144 2100 P CA 1.265 64.191 63.100 -0.291 0.000 0.783 2100 P CB 0.007 31.692 31.700 -0.025 0.000 0.771 2101 T N -3.963 110.506 114.554 -0.141 0.000 3.035 2101 T HA 0.038 4.388 4.350 -0.001 0.000 0.268 2101 T C 1.945 176.611 174.700 -0.056 0.000 1.109 2101 T CA 1.141 63.197 62.100 -0.073 0.000 1.119 2101 T CB -1.075 67.755 68.868 -0.064 0.000 0.900 2101 T HN 0.145 nan 8.240 nan 0.000 0.503 2102 G N 0.560 109.310 108.800 -0.083 0.000 3.126 2102 G HA2 0.159 4.118 3.960 -0.001 0.000 0.224 2102 G HA3 0.159 4.118 3.960 -0.001 0.000 0.224 2102 G C 0.283 175.198 174.900 0.026 0.000 1.142 2102 G CA -0.674 44.412 45.100 -0.024 0.000 0.759 2102 G HN 0.552 nan 8.290 nan 0.000 0.550 2103 K N 0.912 121.331 120.400 0.031 0.000 2.491 2103 K HA 0.241 4.560 4.320 -0.001 0.000 0.279 2103 K C 0.815 177.459 176.600 0.075 0.000 1.026 2103 K CA 0.475 56.826 56.287 0.107 0.000 1.070 2103 K CB 0.533 33.105 32.500 0.120 0.000 0.887 2103 K HN 0.043 nan 8.250 nan 0.000 0.481 2104 A N 3.296 126.165 122.820 0.082 0.000 2.551 2104 A HA 0.457 4.776 4.320 -0.001 0.000 0.252 2104 A C -0.336 177.274 177.584 0.043 0.000 1.199 2104 A CA 0.399 52.468 52.037 0.052 0.000 0.972 2104 A CB 0.618 19.647 19.000 0.048 0.000 1.153 2104 A HN 0.756 nan 8.150 nan 0.000 0.559 2105 A N -0.351 122.501 122.820 0.054 0.000 2.597 2105 A HA 0.686 5.005 4.320 -0.001 0.000 0.292 2105 A C -1.196 176.411 177.584 0.037 0.000 1.057 2105 A CA -0.622 51.437 52.037 0.037 0.000 0.674 2105 A CB 0.959 19.980 19.000 0.034 0.000 1.278 2105 A HN 0.120 nan 8.150 nan 0.000 0.416 2106 K N -0.573 119.839 120.400 0.020 0.000 2.444 2106 K HA 0.731 5.050 4.320 -0.001 0.000 0.252 2106 K C -1.396 175.205 176.600 0.003 0.000 0.993 2106 K CA -0.584 55.707 56.287 0.007 0.000 0.847 2106 K CB 2.368 34.870 32.500 0.002 0.000 1.340 2106 K HN 0.855 nan 8.250 nan 0.000 0.446 2107 C N 0.949 120.247 119.300 -0.004 0.000 2.626 2107 C HA 0.514 4.973 4.460 -0.001 0.000 0.310 2107 C C 0.001 174.985 174.990 -0.010 0.000 1.191 2107 C CA -0.512 58.505 59.018 -0.001 0.000 1.517 2107 C CB 0.927 28.692 27.740 0.042 0.000 2.102 2107 C HN 0.838 nan 8.230 nan 0.000 0.479 2108 R N 2.874 123.360 120.500 -0.022 0.000 2.546 2108 R HA 0.427 4.766 4.340 -0.001 0.000 0.320 2108 R C 0.715 176.988 176.300 -0.045 0.000 1.021 2108 R CA 0.754 56.836 56.100 -0.030 0.000 1.088 2108 R CB 0.363 30.644 30.300 -0.032 0.000 1.278 2108 R HN 1.241 nan 8.270 nan 0.000 0.557 2109 G N 0.716 109.501 108.800 -0.026 0.000 2.315 2109 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.296 2109 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.296 2109 G C -1.778 173.101 174.900 -0.034 0.000 1.289 2109 G CA -0.608 44.464 45.100 -0.047 0.000 0.996 2109 G HN 0.147 nan 8.290 nan 0.000 0.487 2110 Y N -1.514 118.681 120.300 -0.175 0.000 2.638 2110 Y HA 0.898 5.448 4.550 -0.001 0.000 0.335 2110 Y C -0.597 175.079 175.900 -0.373 0.000 1.155 2110 Y CA -1.559 56.353 58.100 -0.315 0.000 1.046 2110 Y CB 1.111 39.514 38.460 -0.094 0.000 1.303 2110 Y HN 0.761 nan 8.280 nan 0.000 0.460 2111 R N 1.262 121.465 120.500 -0.496 0.000 2.686 2111 R HA 0.455 4.794 4.340 -0.001 0.000 0.283 2111 R C -1.520 174.621 176.300 -0.267 0.000 0.978 2111 R CA -1.015 54.777 56.100 -0.513 0.000 0.897 2111 R CB 2.812 32.636 30.300 -0.793 0.000 1.192 2111 R HN 0.785 nan 8.270 nan 0.000 0.457 2112 E N 2.078 122.255 120.200 -0.040 0.000 2.166 2112 E HA 0.263 4.612 4.350 -0.001 0.000 0.275 2112 E C -0.543 176.105 176.600 0.080 0.000 0.941 2112 E CA -0.883 55.552 56.400 0.060 0.000 0.784 2112 E CB 1.745 31.495 29.700 0.084 0.000 1.115 2112 E HN 0.220 nan 8.360 nan 0.000 0.399 2113 I N 4.280 124.923 120.570 0.122 0.000 2.529 2113 I HA 0.084 4.253 4.170 -0.001 0.000 0.284 2113 I C -2.107 174.051 176.117 0.068 0.000 1.082 2113 I CA -2.104 59.270 61.300 0.123 0.000 1.406 2113 I CB -0.061 38.010 38.000 0.118 0.000 1.405 2113 I HN 0.297 nan 8.210 nan 0.000 0.548 2114 P HA -0.080 nan 4.420 nan 0.000 0.258 2114 P C -0.246 177.073 177.300 0.032 0.000 1.172 2114 P CA 0.037 63.161 63.100 0.040 0.000 0.762 2114 P CB 0.196 31.921 31.700 0.041 0.000 0.764 2115 E N 2.887 123.100 120.200 0.021 0.000 2.765 2115 E HA -0.016 4.333 4.350 -0.001 0.000 0.256 2115 E C 1.298 177.911 176.600 0.022 0.000 0.935 2115 E CA 1.030 57.439 56.400 0.014 0.000 0.954 2115 E CB -0.408 29.296 29.700 0.006 0.000 0.908 2115 E HN 0.789 nan 8.360 nan 0.000 0.500 2116 G N 4.162 112.976 108.800 0.022 0.000 2.175 2116 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.265 2116 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.265 2116 G C 0.220 175.151 174.900 0.051 0.000 0.979 2116 G CA 0.439 45.560 45.100 0.035 0.000 0.663 2116 G HN 0.609 nan 8.290 nan 0.000 0.533 2117 N N 0.874 119.604 118.700 0.051 0.000 2.469 2117 N HA 0.278 5.017 4.740 -0.001 0.000 0.239 2117 N C 1.274 176.843 175.510 0.098 0.000 1.053 2117 N CA -0.047 53.042 53.050 0.065 0.000 0.937 2117 N CB 0.429 38.948 38.487 0.054 0.000 1.163 2117 N HN 0.534 nan 8.380 nan 0.000 0.509 2118 E N 2.227 122.514 120.200 0.145 0.000 2.274 2118 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 2118 E C 1.811 178.554 176.600 0.238 0.000 0.996 2118 E CA 1.019 57.589 56.400 0.284 0.000 0.840 2118 E CB 0.221 30.137 29.700 0.360 0.000 0.772 2118 E HN 0.680 nan 8.360 nan 0.000 0.491 2119 K N 1.223 121.689 120.400 0.110 0.000 2.001 2119 K HA 0.064 4.383 4.320 -0.001 0.000 0.208 2119 K C 2.189 178.828 176.600 0.064 0.000 1.048 2119 K CA 1.200 57.516 56.287 0.048 0.000 0.932 2119 K CB -1.078 31.435 32.500 0.022 0.000 0.715 2119 K HN 0.172 nan 8.250 nan 0.000 0.437 2120 A N 0.754 123.617 122.820 0.072 0.000 1.908 2120 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 2120 A C 2.400 180.038 177.584 0.091 0.000 1.181 2120 A CA 1.844 53.924 52.037 0.072 0.000 0.627 2120 A CB -0.491 18.549 19.000 0.068 0.000 0.818 2120 A HN 0.606 nan 8.150 nan 0.000 0.445 2121 L N 0.167 121.458 121.223 0.112 0.000 2.046 2121 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 2121 L C 2.270 179.265 176.870 0.209 0.000 1.077 2121 L CA 2.723 57.619 54.840 0.093 0.000 0.747 2121 L CB -0.613 41.416 42.059 -0.049 0.000 0.896 2121 L HN 0.495 nan 8.230 nan 0.000 0.432 2122 K N -0.521 120.065 120.400 0.311 0.000 2.057 2122 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 2122 K C 2.224 178.864 176.600 0.067 0.000 1.049 2122 K CA 1.487 57.842 56.287 0.113 0.000 0.931 2122 K CB -0.118 32.208 32.500 -0.290 0.000 0.714 2122 K HN 0.337 nan 8.250 nan 0.000 0.440 2123 R N 0.006 120.539 120.500 0.053 0.000 2.115 2123 R HA -0.055 4.284 4.340 -0.001 0.000 0.230 2123 R C 2.389 178.724 176.300 0.058 0.000 1.111 2123 R CA 1.062 57.196 56.100 0.056 0.000 0.976 2123 R CB -0.257 30.066 30.300 0.038 0.000 0.870 2123 R HN 0.255 nan 8.270 nan 0.000 0.445 2124 A N 0.761 123.606 122.820 0.042 0.000 1.855 2124 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 2124 A C 2.343 179.884 177.584 -0.072 0.000 1.191 2124 A CA 1.199 53.191 52.037 -0.075 0.000 0.613 2124 A CB -0.583 18.375 19.000 -0.070 0.000 0.829 2124 A HN 0.088 nan 8.150 nan 0.000 0.442 2125 V N 0.085 120.059 119.914 0.098 0.000 2.324 2125 V HA -0.302 3.818 4.120 -0.001 0.000 0.250 2125 V C 3.036 179.322 176.094 0.320 0.000 1.060 2125 V CA 2.164 64.605 62.300 0.234 0.000 1.042 2125 V CB -1.287 30.827 31.823 0.485 0.000 0.650 2125 V HN 0.623 nan 8.190 nan 0.000 0.450 2126 A N -0.323 122.691 122.820 0.322 0.000 1.898 2126 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 2126 A C 2.413 180.094 177.584 0.160 0.000 1.181 2126 A CA 1.914 54.105 52.037 0.257 0.000 0.620 2126 A CB -0.466 18.687 19.000 0.254 0.000 0.819 2126 A HN 0.482 nan 8.150 nan 0.000 0.442 2127 R N -0.928 119.621 120.500 0.081 0.000 2.127 2127 R HA 0.036 4.375 4.340 -0.001 0.000 0.217 2127 R C 1.504 177.791 176.300 -0.021 0.000 1.074 2127 R CA 1.413 57.530 56.100 0.029 0.000 0.991 2127 R CB 0.032 30.336 30.300 0.006 0.000 0.895 2127 R HN 0.334 nan 8.270 nan 0.000 0.450 2128 V N -1.028 118.812 119.914 -0.123 0.000 2.690 2128 V HA 0.386 4.505 4.120 -0.001 0.000 0.240 2128 V C 1.040 177.015 176.094 -0.198 0.000 1.078 2128 V CA 0.878 63.040 62.300 -0.231 0.000 1.102 2128 V CB 0.608 32.032 31.823 -0.664 0.000 0.800 2128 V HN 0.655 nan 8.190 nan 0.000 0.479 2129 G N -0.144 108.508 108.800 -0.247 0.000 2.280 2129 G HA2 0.007 3.966 3.960 -0.001 0.000 0.277 2129 G HA3 0.007 3.966 3.960 -0.001 0.000 0.277 2129 G C -3.191 171.459 174.900 -0.417 0.000 1.288 2129 G CA -0.748 43.966 45.100 -0.643 0.000 1.075 2129 G HN 0.129 nan 8.290 nan 0.000 0.480 2130 P HA 0.379 nan 4.420 nan 0.000 0.262 2130 P C -0.249 177.043 177.300 -0.013 0.000 1.182 2130 P CA 0.057 63.109 63.100 -0.079 0.000 0.761 2130 P CB 0.963 32.650 31.700 -0.022 0.000 0.795 2131 V N 3.697 123.637 119.914 0.044 0.000 2.540 2131 V HA 0.236 4.355 4.120 -0.001 0.000 0.302 2131 V C 0.169 176.316 176.094 0.088 0.000 1.035 2131 V CA -0.507 61.842 62.300 0.081 0.000 0.873 2131 V CB 2.035 33.888 31.823 0.051 0.000 0.992 2131 V HN 0.408 nan 8.190 nan 0.000 0.428 2132 S N 3.576 119.370 115.700 0.157 0.000 2.531 2132 S HA 0.547 5.016 4.470 -0.001 0.000 0.279 2132 S C -0.114 174.516 174.600 0.051 0.000 1.305 2132 S CA -0.404 57.867 58.200 0.119 0.000 1.058 2132 S CB 1.093 64.423 63.200 0.217 0.000 0.899 2132 S HN 0.942 nan 8.310 nan 0.000 0.493 2133 V N -0.423 119.476 119.914 -0.024 0.000 3.114 2133 V HA 1.018 5.137 4.120 -0.001 0.000 0.308 2133 V C -0.536 175.507 176.094 -0.084 0.000 1.168 2133 V CA -1.289 60.971 62.300 -0.066 0.000 1.015 2133 V CB 1.543 33.281 31.823 -0.141 0.000 1.050 2133 V HN 0.923 nan 8.190 nan 0.000 0.433 2134 A N 3.584 126.362 122.820 -0.069 0.000 2.355 2134 A HA 1.021 5.340 4.320 -0.001 0.000 0.324 2134 A C -0.461 177.082 177.584 -0.067 0.000 1.117 2134 A CA -0.525 51.473 52.037 -0.065 0.000 0.785 2134 A CB 1.236 20.229 19.000 -0.012 0.000 1.254 2134 A HN 2.000 nan 8.150 nan 0.000 0.453 2135 I N -1.968 118.555 120.570 -0.079 0.000 3.279 2135 I HA 0.611 4.780 4.170 -0.001 0.000 0.315 2135 I C -1.502 174.558 176.117 -0.094 0.000 1.225 2135 I CA -0.972 60.282 61.300 -0.077 0.000 0.947 2135 I CB 2.225 40.165 38.000 -0.099 0.000 1.293 2135 I HN 0.463 nan 8.210 nan 0.000 0.468 2136 D N 2.393 122.737 120.400 -0.094 0.000 2.396 2136 D HA 0.608 5.247 4.640 -0.001 0.000 0.225 2136 D C 0.060 176.212 176.300 -0.247 0.000 1.121 2136 D CA -0.283 53.656 54.000 -0.101 0.000 0.853 2136 D CB 1.591 42.373 40.800 -0.030 0.000 1.043 2136 D HN 0.756 nan 8.370 nan 0.000 0.500 2137 A N 2.918 125.507 122.820 -0.385 0.000 2.630 2137 A HA 0.173 4.492 4.320 -0.001 0.000 0.290 2137 A C 1.461 178.887 177.584 -0.263 0.000 1.267 2137 A CA 0.068 51.620 52.037 -0.808 0.000 0.950 2137 A CB -0.230 17.970 19.000 -1.334 0.000 1.144 2137 A HN 0.471 nan 8.150 nan 0.000 0.527 2138 S N -0.746 114.900 115.700 -0.090 0.000 2.527 2138 S HA 0.162 4.632 4.470 -0.001 0.000 0.222 2138 S C 0.446 175.099 174.600 0.088 0.000 0.985 2138 S CA 0.060 58.267 58.200 0.012 0.000 0.921 2138 S CB -0.488 62.717 63.200 0.008 0.000 0.772 2138 S HN 0.210 nan 8.310 nan 0.000 0.529 2139 L N 2.604 123.911 121.223 0.141 0.000 2.417 2139 L HA 0.328 4.667 4.340 -0.001 0.000 0.268 2139 L C 1.718 178.759 176.870 0.285 0.000 1.158 2139 L CA 0.428 55.396 54.840 0.213 0.000 0.819 2139 L CB -0.004 42.212 42.059 0.262 0.000 1.112 2139 L HN 0.127 nan 8.230 nan 0.000 0.458 2140 T N -0.139 114.581 114.554 0.276 0.000 2.759 2140 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 2140 T C 1.848 176.807 174.700 0.431 0.000 1.042 2140 T CA 1.744 64.066 62.100 0.369 0.000 1.140 2140 T CB -0.104 68.955 68.868 0.319 0.000 0.864 2140 T HN 0.831 nan 8.240 nan 0.000 0.455 2141 S N 1.060 116.998 115.700 0.396 0.000 2.382 2141 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 2141 S C 1.802 176.654 174.600 0.420 0.000 1.027 2141 S CA 0.762 59.239 58.200 0.463 0.000 0.991 2141 S CB -0.776 62.746 63.200 0.537 0.000 0.823 2141 S HN 0.504 nan 8.310 nan 0.000 0.469 2142 F N 2.291 122.328 119.950 0.144 0.000 2.149 2142 F HA 0.107 4.632 4.527 -0.003 0.000 0.294 2142 F C 2.718 178.618 175.800 0.167 0.000 1.095 2142 F CA 1.361 59.230 58.000 -0.217 0.000 1.276 2142 F CB -0.745 38.130 39.000 -0.209 0.000 1.023 2142 F HN 0.226 nan 8.300 nan 0.000 0.480 2143 Q N 0.008 120.068 119.800 0.433 0.000 2.133 2143 Q HA -0.243 4.096 4.340 -0.001 0.000 0.208 2143 Q C 0.895 176.785 176.000 -0.182 0.000 0.991 2143 Q CA 2.383 58.290 55.803 0.173 0.000 0.867 2143 Q CB -0.441 28.148 28.738 -0.248 0.000 0.911 2143 Q HN 0.481 nan 8.270 nan 0.000 0.417 2144 F N -0.575 119.501 119.950 0.210 0.000 2.772 2144 F HA 0.222 4.746 4.527 -0.006 0.000 0.302 2144 F C -0.339 175.406 175.800 -0.092 0.000 1.136 2144 F CA -1.036 56.989 58.000 0.042 0.000 1.322 2144 F CB -0.103 38.922 39.000 0.042 0.000 0.967 2144 F HN 0.038 nan 8.300 nan 0.000 0.513 2145 Y N 1.444 121.600 120.300 -0.240 0.000 2.683 2145 Y HA 0.105 4.654 4.550 -0.002 0.000 0.340 2145 Y C 1.362 177.010 175.900 -0.420 0.000 1.245 2145 Y CA 0.354 58.257 58.100 -0.327 0.000 1.485 2145 Y CB 0.970 39.106 38.460 -0.539 0.000 1.328 2145 Y HN 0.204 nan 8.280 nan 0.000 0.603 2146 S N 2.564 117.615 115.700 -1.083 0.000 3.148 2146 S HA 0.362 4.831 4.470 -0.001 0.000 0.246 2146 S C -0.612 173.283 174.600 -1.174 0.000 1.041 2146 S CA 0.252 57.922 58.200 -0.884 0.000 0.813 2146 S CB 0.311 63.248 63.200 -0.437 0.000 0.813 2146 S HN 0.614 nan 8.310 nan 0.000 0.546 2147 K N -0.036 119.699 120.400 -1.108 0.000 2.507 2147 K HA 0.797 5.116 4.320 -0.001 0.000 0.284 2147 K C 0.149 176.635 176.600 -0.190 0.000 1.038 2147 K CA -0.335 55.599 56.287 -0.589 0.000 0.903 2147 K CB 0.278 32.623 32.500 -0.258 0.000 1.531 2147 K HN 0.986 nan 8.250 nan 0.000 0.430 2148 G N -0.990 107.852 108.800 0.071 0.000 2.757 2148 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.638 2148 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.638 2148 G C -1.230 173.854 174.900 0.306 0.000 1.344 2148 G CA -0.591 44.608 45.100 0.164 0.000 0.855 2148 G HN 0.801 nan 8.290 nan 0.000 0.537 2149 V N 1.527 121.578 119.914 0.229 0.000 2.372 2149 V HA 0.346 4.465 4.120 -0.001 0.000 0.261 2149 V C 0.511 176.781 176.094 0.293 0.000 1.055 2149 V CA -0.243 62.196 62.300 0.232 0.000 0.930 2149 V CB 0.556 32.492 31.823 0.187 0.000 1.031 2149 V HN 0.812 nan 8.190 nan 0.000 0.479 2150 Y N 6.804 127.211 120.300 0.179 0.000 2.632 2150 Y HA 0.328 4.878 4.550 -0.000 0.000 0.329 2150 Y C -0.611 175.465 175.900 0.293 0.000 1.174 2150 Y CA -0.063 58.151 58.100 0.191 0.000 1.469 2150 Y CB 0.104 38.558 38.460 -0.010 0.000 1.242 2150 Y HN 0.616 nan 8.280 nan 0.000 0.540 2151 Y N 5.591 125.497 120.300 -0.656 0.000 2.519 2151 Y HA 0.417 4.967 4.550 -0.001 0.000 0.336 2151 Y C -2.004 173.571 175.900 -0.543 0.000 1.089 2151 Y CA -1.401 56.384 58.100 -0.526 0.000 1.025 2151 Y CB 1.510 39.871 38.460 -0.165 0.000 1.318 2151 Y HN 0.685 nan 8.280 nan 0.000 0.452 2152 D N 4.624 124.284 120.400 -1.233 0.000 2.738 2152 D HA 0.136 4.775 4.640 -0.001 0.000 0.218 2152 D C 0.152 175.975 176.300 -0.795 0.000 1.345 2152 D CA -0.198 53.354 54.000 -0.746 0.000 0.943 2152 D CB 1.366 41.984 40.800 -0.303 0.000 1.514 2152 D HN 0.879 nan 8.370 nan 0.000 0.585 2153 E N 0.894 120.718 120.200 -0.626 0.000 2.267 2153 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 2153 E C 0.958 177.469 176.600 -0.149 0.000 0.998 2153 E CA 0.754 56.967 56.400 -0.312 0.000 0.830 2153 E CB 0.054 29.714 29.700 -0.066 0.000 0.751 2153 E HN 0.093 nan 8.360 nan 0.000 0.491 2154 S N 0.157 115.786 115.700 -0.118 0.000 2.561 2154 S HA 0.010 4.479 4.470 -0.001 0.000 0.225 2154 S C 0.760 175.346 174.600 -0.023 0.000 0.977 2154 S CA -0.188 57.989 58.200 -0.039 0.000 0.926 2154 S CB -0.171 63.028 63.200 -0.002 0.000 0.769 2154 S HN 0.361 nan 8.310 nan 0.000 0.533 2155 c N 3.771 122.339 118.600 -0.054 0.000 2.634 2155 c HA 0.149 4.718 4.570 -0.001 0.000 0.418 2155 c C 0.663 174.758 174.090 0.008 0.000 1.373 2155 c CA -0.518 55.809 56.329 -0.003 0.000 1.756 2155 c CB -0.990 41.521 42.510 0.003 0.000 2.589 2155 c HN 0.398 nan 8.230 nan 0.000 0.602 2156 N N 1.919 120.630 118.700 0.018 0.000 2.501 2156 N HA 0.126 4.865 4.740 -0.001 0.000 0.245 2156 N C 0.981 176.505 175.510 0.022 0.000 0.974 2156 N CA 0.074 53.135 53.050 0.020 0.000 0.941 2156 N CB 1.353 39.850 38.487 0.017 0.000 1.122 2156 N HN 0.772 nan 8.380 nan 0.000 0.507 2157 S N 1.755 117.473 115.700 0.030 0.000 2.465 2157 S HA -0.089 4.380 4.470 -0.001 0.000 0.241 2157 S C 0.518 175.131 174.600 0.021 0.000 1.000 2157 S CA 0.854 59.073 58.200 0.031 0.000 0.964 2157 S CB 0.079 63.304 63.200 0.041 0.000 0.763 2157 S HN 0.504 nan 8.310 nan 0.000 0.512 2158 D N 1.430 121.841 120.400 0.019 0.000 2.368 2158 D HA 0.169 4.808 4.640 -0.001 0.000 0.218 2158 D C -0.084 176.225 176.300 0.015 0.000 1.112 2158 D CA 0.077 54.086 54.000 0.016 0.000 0.834 2158 D CB -0.086 40.724 40.800 0.016 0.000 0.953 2158 D HN 0.375 nan 8.370 nan 0.000 0.505 2159 N N 1.182 119.889 118.700 0.012 0.000 2.886 2159 N HA 0.116 4.855 4.740 -0.001 0.000 0.285 2159 N C -0.918 174.594 175.510 0.003 0.000 1.706 2159 N CA -0.230 52.825 53.050 0.009 0.000 0.904 2159 N CB -0.012 38.479 38.487 0.007 0.000 1.224 2159 N HN -0.029 nan 8.380 nan 0.000 0.488 2160 L N 2.114 123.343 121.223 0.010 0.000 2.433 2160 L HA 0.251 4.591 4.340 -0.001 0.000 0.284 2160 L C 0.535 177.413 176.870 0.014 0.000 1.120 2160 L CA -0.334 54.511 54.840 0.008 0.000 0.879 2160 L CB 0.013 42.086 42.059 0.024 0.000 1.232 2160 L HN 0.409 nan 8.230 nan 0.000 0.454 2161 N N 0.115 118.819 118.700 0.008 0.000 2.197 2161 N HA 0.104 4.843 4.740 -0.001 0.000 0.228 2161 N C -0.239 175.327 175.510 0.092 0.000 1.212 2161 N CA -0.466 52.600 53.050 0.026 0.000 0.883 2161 N CB 0.362 38.854 38.487 0.008 0.000 1.107 2161 N HN 0.512 nan 8.380 nan 0.000 0.519 2162 H N -0.026 118.994 119.070 -0.083 0.000 3.038 2162 H HA 0.741 5.297 4.556 -0.000 0.000 0.362 2162 H C -1.742 173.523 175.328 -0.105 0.000 1.167 2162 H CA -0.992 54.992 56.048 -0.107 0.000 1.197 2162 H CB 1.718 31.345 29.762 -0.225 0.000 1.840 2162 H HN 0.191 nan 8.280 nan 0.000 0.540 2163 A N 3.745 126.276 122.820 -0.481 0.000 2.318 2163 A HA 0.750 5.069 4.320 -0.001 0.000 0.324 2163 A C -0.993 176.243 177.584 -0.579 0.000 1.170 2163 A CA -0.386 51.438 52.037 -0.355 0.000 0.810 2163 A CB 1.047 19.981 19.000 -0.110 0.000 1.198 2163 A HN 0.496 nan 8.150 nan 0.000 0.484 2164 V N 1.977 121.672 119.914 -0.365 0.000 3.076 2164 V HA 0.730 4.849 4.120 -0.001 0.000 0.311 2164 V C -1.687 174.316 176.094 -0.151 0.000 1.346 2164 V CA -0.641 61.466 62.300 -0.322 0.000 1.056 2164 V CB 2.331 33.967 31.823 -0.312 0.000 1.093 2164 V HN 0.968 nan 8.190 nan 0.000 0.468 2165 L N 1.977 123.136 121.223 -0.106 0.000 2.376 2165 L HA 0.872 5.211 4.340 -0.001 0.000 0.275 2165 L C -0.116 176.777 176.870 0.039 0.000 0.987 2165 L CA -0.091 54.737 54.840 -0.019 0.000 0.828 2165 L CB 1.347 43.407 42.059 0.002 0.000 1.249 2165 L HN 0.749 nan 8.230 nan 0.000 0.409 2166 A N 4.504 127.356 122.820 0.053 0.000 2.343 2166 A HA 0.488 4.807 4.320 -0.001 0.000 0.305 2166 A C 0.732 178.448 177.584 0.221 0.000 1.308 2166 A CA 0.044 52.160 52.037 0.132 0.000 0.949 2166 A CB 0.138 19.144 19.000 0.009 0.000 1.148 2166 A HN 1.109 nan 8.150 nan 0.000 0.545 2167 V N 0.847 120.939 119.914 0.297 0.000 3.542 2167 V HA 0.627 4.746 4.120 -0.001 0.000 0.296 2167 V C 0.660 177.000 176.094 0.410 0.000 1.364 2167 V CA 0.568 63.083 62.300 0.359 0.000 1.118 2167 V CB -0.959 31.081 31.823 0.362 0.000 0.972 2167 V HN 1.453 nan 8.190 nan 0.000 0.430 2168 G N -0.149 108.880 108.800 0.382 0.000 2.317 2168 G HA2 0.522 4.481 3.960 -0.001 0.000 0.293 2168 G HA3 0.522 4.481 3.960 -0.001 0.000 0.293 2168 G C -1.592 173.538 174.900 0.383 0.000 1.287 2168 G CA -0.130 45.104 45.100 0.222 0.000 0.850 2168 G HN 1.093 nan 8.290 nan 0.000 0.515 2169 Y N -2.421 117.965 120.300 0.145 0.000 2.677 2169 Y HA 0.878 5.427 4.550 -0.002 0.000 0.334 2169 Y C 0.254 176.027 175.900 -0.211 0.000 1.196 2169 Y CA -0.488 57.600 58.100 -0.021 0.000 1.059 2169 Y CB 1.135 39.457 38.460 -0.229 0.000 1.315 2169 Y HN 2.021 nan 8.280 nan 0.000 0.455 2170 G N 0.588 109.166 108.800 -0.369 0.000 2.393 2170 G HA2 0.448 4.407 3.960 -0.001 0.000 0.264 2170 G HA3 0.448 4.407 3.960 -0.001 0.000 0.264 2170 G C -2.370 172.045 174.900 -0.808 0.000 1.221 2170 G CA -0.327 44.497 45.100 -0.461 0.000 0.912 2170 G HN 1.121 nan 8.290 nan 0.000 0.483 2171 I N -0.087 120.206 120.570 -0.462 0.000 2.722 2171 I HA 0.589 4.758 4.170 -0.001 0.000 0.295 2171 I C -1.440 174.726 176.117 0.082 0.000 1.161 2171 I CA -0.735 60.436 61.300 -0.215 0.000 1.032 2171 I CB 2.201 40.128 38.000 -0.122 0.000 1.244 2171 I HN 0.445 nan 8.210 nan 0.000 0.421 2172 Q N 5.300 125.221 119.800 0.202 0.000 2.310 2172 Q HA 0.254 4.593 4.340 -0.001 0.000 0.270 2172 Q C -0.740 175.315 176.000 0.092 0.000 1.025 2172 Q CA -0.929 54.979 55.803 0.175 0.000 0.772 2172 Q CB 2.093 30.953 28.738 0.203 0.000 1.253 2172 Q HN 0.559 nan 8.270 nan 0.000 0.450 2173 K N 1.140 121.573 120.400 0.054 0.000 3.311 2173 K HA -0.287 4.032 4.320 -0.001 0.000 0.270 2173 K C 0.587 177.200 176.600 0.022 0.000 0.927 2173 K CA 1.246 57.552 56.287 0.032 0.000 0.706 2173 K CB -1.644 30.876 32.500 0.033 0.000 1.418 2173 K HN 1.130 nan 8.250 nan 0.000 0.459 2174 G N -0.817 107.989 108.800 0.011 0.000 2.212 2174 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.266 2174 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.266 2174 G C -0.126 174.766 174.900 -0.013 0.000 0.978 2174 G CA 0.284 45.380 45.100 -0.006 0.000 0.632 2174 G HN 0.509 nan 8.290 nan 0.000 0.537 2175 N N 0.866 119.572 118.700 0.009 0.000 2.407 2175 N HA 0.352 5.091 4.740 -0.001 0.000 0.277 2175 N C -0.047 175.465 175.510 0.003 0.000 0.995 2175 N CA -0.426 52.625 53.050 0.002 0.000 0.903 2175 N CB 1.346 39.847 38.487 0.023 0.000 1.218 2175 N HN 0.335 nan 8.380 nan 0.000 0.487 2176 K N 1.954 122.309 120.400 -0.075 0.000 2.414 2176 K HA 0.077 4.396 4.320 -0.001 0.000 0.272 2176 K C 0.311 176.832 176.600 -0.131 0.000 0.993 2176 K CA 0.134 56.313 56.287 -0.181 0.000 0.964 2176 K CB 0.443 32.809 32.500 -0.224 0.000 0.925 2176 K HN 0.672 nan 8.250 nan 0.000 0.487 2177 H N -0.499 118.487 119.070 -0.139 0.000 2.966 2177 H HA 0.341 4.896 4.556 -0.001 0.000 0.330 2177 H C -1.392 173.838 175.328 -0.163 0.000 1.292 2177 H CA -1.163 54.832 56.048 -0.089 0.000 1.127 2177 H CB 0.787 30.583 29.762 0.057 0.000 1.863 2177 H HN 0.552 nan 8.280 nan 0.000 0.543 2178 W N 0.785 122.332 121.300 0.413 0.000 2.632 2178 W HA 0.553 5.212 4.660 -0.002 0.000 0.328 2178 W C -0.359 176.381 176.519 0.368 0.000 1.044 2178 W CA -0.890 56.666 57.345 0.351 0.000 1.225 2178 W CB 1.759 31.362 29.460 0.237 0.000 1.396 2178 W HN 0.310 nan 8.180 nan 0.000 0.499 2179 I N 5.567 126.490 120.570 0.589 0.000 2.291 2179 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 2179 I C -0.362 175.993 176.117 0.397 0.000 1.050 2179 I CA -0.539 60.998 61.300 0.395 0.000 1.245 2179 I CB 0.057 38.233 38.000 0.294 0.000 1.405 2179 I HN 0.105 nan 8.210 nan 0.000 0.478 2180 I N 6.869 127.648 120.570 0.348 0.000 2.321 2180 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 2180 I C 0.193 176.382 176.117 0.120 0.000 0.998 2180 I CA -0.611 60.828 61.300 0.231 0.000 1.227 2180 I CB 1.402 39.501 38.000 0.165 0.000 1.368 2180 I HN 0.559 nan 8.210 nan 0.000 0.466 2181 K N 5.601 125.954 120.400 -0.078 0.000 2.234 2181 K HA 0.256 4.575 4.320 -0.001 0.000 0.277 2181 K C -0.256 176.115 176.600 -0.382 0.000 1.038 2181 K CA -0.398 55.560 56.287 -0.549 0.000 0.888 2181 K CB 0.980 33.238 32.500 -0.404 0.000 1.091 2181 K HN 0.514 nan 8.250 nan 0.000 0.467 2182 N N 0.731 119.169 118.700 -0.437 0.000 2.538 2182 N HA 0.225 4.964 4.740 -0.001 0.000 0.292 2182 N C -0.608 174.627 175.510 -0.459 0.000 1.262 2182 N CA -0.468 52.282 53.050 -0.500 0.000 0.976 2182 N CB 1.375 39.399 38.487 -0.771 0.000 1.161 2182 N HN 0.549 nan 8.380 nan 0.000 0.598 2183 S N -0.744 114.629 115.700 -0.544 0.000 2.835 2183 S HA 0.268 4.737 4.470 -0.001 0.000 0.248 2183 S C -0.470 173.960 174.600 -0.284 0.000 1.070 2183 S CA -0.650 57.259 58.200 -0.486 0.000 1.090 2183 S CB -0.503 62.297 63.200 -0.666 0.000 0.978 2183 S HN 0.516 nan 8.310 nan 0.000 0.510 2184 W N 2.481 123.535 121.300 -0.410 0.000 3.067 2184 W HA 0.622 5.287 4.660 0.008 0.000 0.417 2184 W C 1.118 177.542 176.519 -0.158 0.000 1.029 2184 W CA -0.382 56.744 57.345 -0.366 0.000 1.992 2184 W CB -0.410 28.662 29.460 -0.647 0.000 1.122 2184 W HN 0.737 nan 8.180 nan 0.000 0.681 2185 G N 0.610 109.440 108.800 0.050 0.000 2.707 2185 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.686 2185 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.686 2185 G C 0.604 175.592 174.900 0.146 0.000 1.315 2185 G CA -0.354 44.791 45.100 0.076 0.000 0.832 2185 G HN 0.219 nan 8.290 nan 0.000 0.573 2186 E N 0.133 120.406 120.200 0.122 0.000 2.208 2186 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 2186 E C 2.139 178.835 176.600 0.161 0.000 0.988 2186 E CA 1.155 57.641 56.400 0.144 0.000 0.828 2186 E CB -0.012 29.755 29.700 0.110 0.000 0.763 2186 E HN 0.514 nan 8.360 nan 0.000 0.478 2187 N N -0.022 118.770 118.700 0.153 0.000 2.512 2187 N HA -0.065 4.674 4.740 -0.001 0.000 0.183 2187 N C -0.088 175.522 175.510 0.166 0.000 1.073 2187 N CA 0.332 53.460 53.050 0.130 0.000 0.911 2187 N CB 0.034 38.584 38.487 0.104 0.000 0.964 2187 N HN 0.187 nan 8.380 nan 0.000 0.447 2188 W N 1.552 122.894 121.300 0.070 0.000 2.251 2188 W HA 0.434 5.091 4.660 -0.005 0.000 0.329 2188 W C 1.242 177.813 176.519 0.086 0.000 1.234 2188 W CA 0.526 57.925 57.345 0.091 0.000 1.228 2188 W CB 0.277 29.836 29.460 0.166 0.000 1.135 2188 W HN 0.213 nan 8.180 nan 0.000 0.576 2189 G N 3.458 111.629 108.800 -1.048 0.000 2.614 2189 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.303 2189 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.303 2189 G C -0.042 174.687 174.900 -0.284 0.000 1.270 2189 G CA 0.535 45.107 45.100 -0.881 0.000 0.988 2189 G HN 0.850 nan 8.290 nan 0.000 0.551 2190 N N 1.734 120.405 118.700 -0.047 0.000 2.767 2190 N HA 0.275 5.015 4.740 -0.001 0.000 0.238 2190 N C 0.324 175.920 175.510 0.144 0.000 1.083 2190 N CA -0.006 53.056 53.050 0.019 0.000 0.964 2190 N CB -0.165 38.357 38.487 0.059 0.000 1.252 2190 N HN 0.529 nan 8.380 nan 0.000 0.512 2191 K N 1.848 122.319 120.400 0.119 0.000 3.071 2191 K HA -0.179 4.140 4.320 -0.001 0.000 0.265 2191 K C 0.809 177.595 176.600 0.311 0.000 1.060 2191 K CA 0.949 57.344 56.287 0.181 0.000 0.767 2191 K CB -2.009 30.580 32.500 0.149 0.000 1.241 2191 K HN 0.867 nan 8.250 nan 0.000 0.486 2192 G N -2.009 106.978 108.800 0.312 0.000 2.195 2192 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.246 2192 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.246 2192 G C -0.040 175.007 174.900 0.246 0.000 0.984 2192 G CA 0.463 45.749 45.100 0.310 0.000 0.633 2192 G HN 0.286 nan 8.290 nan 0.000 0.525 2193 Y N -0.504 119.946 120.300 0.249 0.000 2.602 2193 Y HA 0.831 5.380 4.550 -0.001 0.000 0.330 2193 Y C 0.450 176.471 175.900 0.201 0.000 1.114 2193 Y CA -0.947 57.283 58.100 0.216 0.000 1.182 2193 Y CB 1.705 40.240 38.460 0.126 0.000 1.305 2193 Y HN 0.277 nan 8.280 nan 0.000 0.502 2194 I N 1.703 122.423 120.570 0.252 0.000 2.644 2194 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 2194 I C -1.936 174.140 176.117 -0.069 0.000 1.180 2194 I CA -0.647 60.549 61.300 -0.173 0.000 1.040 2194 I CB 1.279 38.957 38.000 -0.537 0.000 1.255 2194 I HN 0.431 nan 8.210 nan 0.000 0.422 2195 L N 7.580 128.732 121.223 -0.119 0.000 2.276 2195 L HA 0.514 4.853 4.340 -0.001 0.000 0.286 2195 L C -0.466 176.466 176.870 0.103 0.000 1.061 2195 L CA -0.320 54.517 54.840 -0.005 0.000 0.807 2195 L CB 1.337 43.300 42.059 -0.160 0.000 1.177 2195 L HN 0.542 nan 8.230 nan 0.000 0.429 2196 M N 2.567 122.341 119.600 0.290 0.000 2.456 2196 M HA 0.476 4.955 4.480 -0.001 0.000 0.324 2196 M C 0.101 176.654 176.300 0.422 0.000 1.124 2196 M CA -0.658 54.883 55.300 0.402 0.000 0.959 2196 M CB 2.144 35.017 32.600 0.455 0.000 1.692 2196 M HN 0.653 nan 8.290 nan 0.000 0.444 2197 A N 3.011 126.042 122.820 0.353 0.000 2.566 2197 A HA 0.138 4.458 4.320 -0.001 0.000 0.245 2197 A C -0.031 177.709 177.584 0.260 0.000 1.056 2197 A CA 0.526 52.712 52.037 0.249 0.000 0.757 2197 A CB -0.038 19.095 19.000 0.220 0.000 0.979 2197 A HN 0.900 nan 8.150 nan 0.000 0.508 2198 R N 2.567 123.089 120.500 0.038 0.000 2.589 2198 R HA 0.382 4.721 4.340 -0.001 0.000 0.293 2198 R C -0.274 175.982 176.300 -0.073 0.000 0.963 2198 R CA -0.506 55.512 56.100 -0.137 0.000 0.905 2198 R CB 0.473 30.269 30.300 -0.840 0.000 1.144 2198 R HN 0.818 nan 8.270 nan 0.000 0.459 2199 N N 1.844 120.557 118.700 0.022 0.000 2.754 2199 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 2199 N C -1.105 174.410 175.510 0.008 0.000 1.093 2199 N CA 1.171 54.223 53.050 0.003 0.000 0.699 2199 N CB -0.774 37.667 38.487 -0.076 0.000 1.016 2199 N HN 0.636 nan 8.380 nan 0.000 0.552 2200 K N 0.748 121.181 120.400 0.055 0.000 3.122 2200 K HA 0.239 4.558 4.320 -0.001 0.000 0.193 2200 K C 0.153 176.809 176.600 0.094 0.000 1.141 2200 K CA -0.254 56.050 56.287 0.029 0.000 0.975 2200 K CB -0.271 32.221 32.500 -0.014 0.000 1.173 2200 K HN 0.276 nan 8.250 nan 0.000 0.546 2201 N N 2.398 121.146 118.700 0.080 0.000 2.735 2201 N HA -0.250 4.489 4.740 -0.001 0.000 0.248 2201 N C -1.028 174.550 175.510 0.113 0.000 1.083 2201 N CA 0.669 53.771 53.050 0.088 0.000 0.703 2201 N CB -0.705 37.832 38.487 0.083 0.000 1.005 2201 N HN 0.713 nan 8.380 nan 0.000 0.550 2202 N N -1.227 117.557 118.700 0.139 0.000 2.696 2202 N HA -0.197 4.542 4.740 -0.001 0.000 0.256 2202 N C -0.263 175.339 175.510 0.154 0.000 1.031 2202 N CA 1.074 54.215 53.050 0.151 0.000 0.730 2202 N CB -1.106 37.444 38.487 0.104 0.000 0.894 2202 N HN 0.594 nan 8.380 nan 0.000 0.544 2203 A N 0.750 123.693 122.820 0.204 0.000 2.546 2203 A HA 0.375 4.694 4.320 -0.001 0.000 0.243 2203 A C 1.779 179.466 177.584 0.173 0.000 1.063 2203 A CA 0.530 52.694 52.037 0.211 0.000 0.757 2203 A CB -0.154 19.033 19.000 0.310 0.000 0.991 2203 A HN 1.365 nan 8.150 nan 0.000 0.503 2204 c N 0.641 119.313 118.600 0.120 0.000 4.320 2204 c HA -0.166 4.403 4.570 -0.001 0.000 0.281 2204 c C 1.719 175.842 174.090 0.055 0.000 1.432 2204 c CA 0.766 57.149 56.329 0.090 0.000 1.884 2204 c CB -2.272 40.322 42.510 0.140 0.000 1.378 2204 c HN 2.855 nan 8.230 nan 0.000 0.771 2205 G N -0.202 108.634 108.800 0.060 0.000 2.198 2205 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 2205 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 2205 G C 0.587 175.490 174.900 0.005 0.000 1.025 2205 G CA 0.549 45.669 45.100 0.034 0.000 0.769 2205 G HN 1.173 nan 8.290 nan 0.000 0.507 2206 I N -0.628 119.946 120.570 0.006 0.000 2.502 2206 I HA 0.019 4.188 4.170 -0.001 0.000 0.258 2206 I C 2.189 178.217 176.117 -0.148 0.000 1.172 2206 I CA 2.170 63.419 61.300 -0.086 0.000 1.430 2206 I CB 0.023 37.943 38.000 -0.133 0.000 1.086 2206 I HN 0.463 nan 8.210 nan 0.000 0.440 2207 A N -0.488 122.287 122.820 -0.075 0.000 2.535 2207 A HA 0.211 4.530 4.320 -0.001 0.000 0.273 2207 A C 1.195 178.766 177.584 -0.022 0.000 1.267 2207 A CA -0.271 51.724 52.037 -0.070 0.000 0.940 2207 A CB -0.303 18.684 19.000 -0.022 0.000 1.101 2207 A HN 0.353 nan 8.150 nan 0.000 0.521 2208 N N -0.486 118.204 118.700 -0.018 0.000 2.416 2208 N HA 0.106 4.845 4.740 -0.001 0.000 0.177 2208 N C -0.069 175.432 175.510 -0.016 0.000 1.036 2208 N CA 0.804 53.850 53.050 -0.007 0.000 0.901 2208 N CB 0.305 38.792 38.487 -0.000 0.000 0.976 2208 N HN 0.384 nan 8.380 nan 0.000 0.444 2209 L N 0.043 121.253 121.223 -0.022 0.000 2.527 2209 L HA 0.511 4.850 4.340 -0.001 0.000 0.261 2209 L C -1.186 175.678 176.870 -0.010 0.000 1.534 2209 L CA -0.268 54.558 54.840 -0.024 0.000 0.757 2209 L CB 0.448 42.493 42.059 -0.023 0.000 0.999 2209 L HN -0.129 nan 8.230 nan 0.000 0.517 2210 A N 0.861 123.683 122.820 0.005 0.000 2.325 2210 A HA 0.973 5.292 4.320 -0.001 0.000 0.333 2210 A C -0.219 177.430 177.584 0.108 0.000 1.155 2210 A CA 0.251 52.310 52.037 0.036 0.000 0.814 2210 A CB 1.251 20.249 19.000 -0.002 0.000 1.206 2210 A HN 0.608 nan 8.150 nan 0.000 0.482 2211 S N -0.149 115.662 115.700 0.186 0.000 2.611 2211 S HA 0.843 5.312 4.470 -0.001 0.000 0.268 2211 S C -0.925 173.888 174.600 0.355 0.000 1.156 2211 S CA -0.646 57.696 58.200 0.238 0.000 0.817 2211 S CB 0.927 64.250 63.200 0.205 0.000 1.122 2211 S HN 1.819 nan 8.310 nan 0.000 0.466 2212 F N -1.720 118.260 119.950 0.051 0.000 2.631 2212 F HA 0.916 5.442 4.527 -0.002 0.000 0.308 2212 F C -3.259 172.266 175.800 -0.459 0.000 1.097 2212 F CA -2.296 55.598 58.000 -0.177 0.000 0.952 2212 F CB 1.090 40.034 39.000 -0.093 0.000 1.307 2212 F HN 0.495 nan 8.300 nan 0.000 0.450 2213 P HA 0.274 nan 4.420 nan 0.000 0.279 2213 P C -1.492 175.679 177.300 -0.214 0.000 1.252 2213 P CA -0.449 62.236 63.100 -0.691 0.000 0.811 2213 P CB 1.795 33.021 31.700 -0.791 0.000 1.035 2214 K N 1.855 122.153 120.400 -0.170 0.000 2.156 2214 K HA 0.592 4.911 4.320 -0.001 0.000 0.271 2214 K C 0.102 176.676 176.600 -0.044 0.000 0.995 2214 K CA -0.503 55.745 56.287 -0.064 0.000 0.890 2214 K CB 1.414 33.862 32.500 -0.087 0.000 1.073 2214 K HN 0.510 nan 8.250 nan 0.000 0.454 2215 M N 0.000 119.593 119.600 -0.012 0.000 2.572 2215 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 2215 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 2215 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2215 M HN 0.000 nan 8.290 nan 0.000 0.411