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 1goz_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQCYFSKXXX DATA SEQUENCE XXXXXXXDKR KSCMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2001 E HA 0.000 nan 4.350 nan 0.000 0.291 2001 E C 0.000 176.638 176.600 0.063 0.000 1.382 2001 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2001 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2002 S N 0.925 116.670 115.700 0.075 0.000 2.645 2002 S HA 0.498 4.968 4.470 -0.001 0.000 0.266 2002 S C 0.391 175.060 174.600 0.114 0.000 1.258 2002 S CA -0.549 57.718 58.200 0.110 0.000 0.990 2002 S CB 1.216 64.482 63.200 0.110 0.000 0.967 2002 S HN 0.730 nan 8.310 nan 0.000 0.556 2003 Q N 1.946 121.843 119.800 0.161 0.000 2.314 2003 Q HA 0.209 4.549 4.340 -0.001 0.000 0.258 2003 Q C -2.292 173.835 176.000 0.212 0.000 0.954 2003 Q CA -1.799 54.096 55.803 0.154 0.000 0.890 2003 Q CB 0.429 29.247 28.738 0.135 0.000 1.210 2003 Q HN 0.307 nan 8.270 nan 0.000 0.410 2004 P HA 0.010 nan 4.420 nan 0.000 0.268 2004 P C -0.836 176.628 177.300 0.274 0.000 1.204 2004 P CA -0.111 63.086 63.100 0.161 0.000 0.768 2004 P CB 0.628 32.390 31.700 0.104 0.000 0.842 2005 D N 3.316 123.756 120.400 0.067 0.000 2.364 2005 D HA 0.095 4.735 4.640 -0.001 0.000 0.236 2005 D C -1.971 174.133 176.300 -0.326 0.000 1.221 2005 D CA -0.885 52.990 54.000 -0.209 0.000 0.891 2005 D CB -0.839 39.784 40.800 -0.296 0.000 1.190 2005 D HN 0.251 nan 8.370 nan 0.000 0.449 2006 P HA -0.012 nan 4.420 nan 0.000 0.262 2006 P C -0.574 176.509 177.300 -0.361 0.000 1.182 2006 P CA 0.399 63.012 63.100 -0.812 0.000 0.761 2006 P CB 0.401 31.247 31.700 -1.425 0.000 0.795 2007 K N 5.075 125.383 120.400 -0.153 0.000 2.154 2007 K HA 0.333 4.652 4.320 -0.001 0.000 0.264 2007 K C -2.212 174.328 176.600 -0.100 0.000 1.008 2007 K CA -1.859 54.374 56.287 -0.091 0.000 0.937 2007 K CB -0.417 32.073 32.500 -0.017 0.000 1.002 2007 K HN 0.300 nan 8.250 nan 0.000 0.469 2008 P HA -0.128 nan 4.420 nan 0.000 0.262 2008 P C -0.709 176.574 177.300 -0.030 0.000 1.182 2008 P CA 0.791 63.857 63.100 -0.057 0.000 0.761 2008 P CB 0.286 31.962 31.700 -0.039 0.000 0.795 2009 D N 0.709 121.097 120.400 -0.020 0.000 3.046 2009 D HA -0.211 4.428 4.640 -0.001 0.000 0.210 2009 D C 1.027 177.342 176.300 0.026 0.000 1.124 2009 D CA 1.298 55.306 54.000 0.012 0.000 0.986 2009 D CB -1.012 39.801 40.800 0.022 0.000 1.118 2009 D HN 0.623 nan 8.370 nan 0.000 0.416 2010 E N -0.002 120.196 120.200 -0.003 0.000 2.076 2010 E HA -0.015 4.334 4.350 -0.001 0.000 0.190 2010 E C 0.987 177.595 176.600 0.014 0.000 0.979 2010 E CA 0.204 56.617 56.400 0.022 0.000 0.807 2010 E CB 0.214 29.927 29.700 0.021 0.000 0.761 2010 E HN 0.308 nan 8.360 nan 0.000 0.454 2011 L N 2.129 123.331 121.223 -0.035 0.000 2.453 2011 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 2011 L C 0.250 177.174 176.870 0.090 0.000 1.182 2011 L CA 0.005 54.829 54.840 -0.026 0.000 0.858 2011 L CB 0.288 42.320 42.059 -0.044 0.000 1.120 2011 L HN 0.242 nan 8.230 nan 0.000 0.474 2012 H N 2.698 121.851 119.070 0.138 0.000 2.897 2012 H HA 0.097 4.652 4.556 -0.001 0.000 0.347 2012 H C -0.399 174.998 175.328 0.115 0.000 1.068 2012 H CA -0.163 55.960 56.048 0.125 0.000 1.426 2012 H CB 0.610 30.453 29.762 0.134 0.000 1.410 2012 H HN 0.424 nan 8.280 nan 0.000 0.597 2013 K N 1.583 122.126 120.400 0.238 0.000 2.265 2013 K HA 0.073 4.393 4.320 -0.001 0.000 0.267 2013 K C 0.918 177.616 176.600 0.164 0.000 0.994 2013 K CA -0.299 56.090 56.287 0.170 0.000 0.860 2013 K CB 1.664 34.242 32.500 0.129 0.000 1.099 2013 K HN 0.674 nan 8.250 nan 0.000 0.448 2014 S N 1.160 116.957 115.700 0.162 0.000 2.400 2014 S HA -0.225 4.245 4.470 -0.001 0.000 0.232 2014 S C 1.937 176.631 174.600 0.157 0.000 1.025 2014 S CA 1.792 60.091 58.200 0.165 0.000 0.993 2014 S CB -0.354 62.943 63.200 0.162 0.000 0.808 2014 S HN 0.647 nan 8.310 nan 0.000 0.478 2015 S N 1.976 117.744 115.700 0.114 0.000 2.399 2015 S HA -0.001 4.468 4.470 -0.001 0.000 0.231 2015 S C 1.703 176.348 174.600 0.075 0.000 1.022 2015 S CA 0.687 58.934 58.200 0.077 0.000 0.983 2015 S CB -0.442 62.794 63.200 0.060 0.000 0.803 2015 S HN 0.389 nan 8.310 nan 0.000 0.480 2016 K N 0.582 121.044 120.400 0.104 0.000 2.486 2016 K HA 0.243 4.562 4.320 -0.001 0.000 0.194 2016 K C -0.063 176.618 176.600 0.135 0.000 1.033 2016 K CA -0.040 56.306 56.287 0.098 0.000 1.004 2016 K CB -0.462 32.099 32.500 0.100 0.000 0.798 2016 K HN 0.569 nan 8.250 nan 0.000 0.495 2017 F N 2.017 121.962 119.950 -0.009 0.000 2.391 2017 F HA 0.094 4.621 4.527 -0.001 0.000 0.359 2017 F C 1.074 176.857 175.800 -0.029 0.000 1.122 2017 F CA -0.629 57.356 58.000 -0.026 0.000 1.120 2017 F CB 1.054 40.023 39.000 -0.051 0.000 1.142 2017 F HN -0.067 nan 8.300 nan 0.000 0.483 2018 T N 1.666 115.883 114.554 -0.562 0.000 3.086 2018 T HA 0.351 4.701 4.350 -0.001 0.000 0.250 2018 T C 0.991 175.255 174.700 -0.726 0.000 1.074 2018 T CA 0.197 61.998 62.100 -0.498 0.000 0.988 2018 T CB -0.399 68.318 68.868 -0.252 0.000 0.988 2018 T HN 0.620 nan 8.240 nan 0.000 0.530 2019 G N 1.188 109.097 108.800 -1.486 0.000 2.535 2019 G HA2 0.602 4.562 3.960 -0.001 0.000 0.282 2019 G HA3 0.602 4.562 3.960 -0.001 0.000 0.282 2019 G C -0.587 173.891 174.900 -0.703 0.000 1.350 2019 G CA -1.079 43.427 45.100 -0.989 0.000 1.039 2019 G HN 0.452 nan 8.290 nan 0.000 0.509 2020 L N 0.310 121.390 121.223 -0.238 0.000 2.305 2020 L HA 0.194 4.534 4.340 -0.001 0.000 0.281 2020 L C 1.498 178.415 176.870 0.078 0.000 1.085 2020 L CA -0.694 54.030 54.840 -0.194 0.000 0.813 2020 L CB 1.622 43.437 42.059 -0.407 0.000 1.157 2020 L HN 0.498 nan 8.230 nan 0.000 0.436 2021 M N 1.663 121.285 119.600 0.036 0.000 2.539 2021 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 2021 M C 1.769 178.036 176.300 -0.054 0.000 1.069 2021 M CA 1.235 56.553 55.300 0.030 0.000 1.081 2021 M CB -0.546 32.089 32.600 0.059 0.000 1.412 2021 M HN 0.651 nan 8.290 nan 0.000 0.482 2022 E N 0.444 120.604 120.200 -0.067 0.000 2.130 2022 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 2022 E C 1.427 178.066 176.600 0.065 0.000 0.998 2022 E CA 1.841 58.269 56.400 0.047 0.000 0.806 2022 E CB -0.330 29.406 29.700 0.060 0.000 0.738 2022 E HN 0.594 nan 8.360 nan 0.000 0.459 2023 N N -0.298 118.431 118.700 0.047 0.000 2.289 2023 N HA -0.163 4.577 4.740 -0.001 0.000 0.184 2023 N C 1.592 177.137 175.510 0.058 0.000 1.016 2023 N CA 1.465 54.600 53.050 0.141 0.000 0.872 2023 N CB -0.243 38.424 38.487 0.300 0.000 0.973 2023 N HN 0.328 nan 8.380 nan 0.000 0.433 2024 M N 1.004 120.402 119.600 -0.336 0.000 2.447 2024 M HA 0.076 4.555 4.480 -0.001 0.000 0.266 2024 M C 1.897 178.052 176.300 -0.243 0.000 1.120 2024 M CA 1.253 56.196 55.300 -0.595 0.000 1.166 2024 M CB -0.026 31.822 32.600 -1.253 0.000 1.349 2024 M HN -0.127 nan 8.290 nan 0.000 0.463 2025 K N -0.468 119.859 120.400 -0.122 0.000 2.063 2025 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 2025 K C 1.792 178.554 176.600 0.271 0.000 1.048 2025 K CA 1.747 58.152 56.287 0.198 0.000 0.928 2025 K CB -0.554 32.090 32.500 0.239 0.000 0.713 2025 K HN 0.280 nan 8.250 nan 0.000 0.442 2026 V N 1.478 121.515 119.914 0.205 0.000 2.688 2026 V HA -0.177 3.942 4.120 -0.001 0.000 0.256 2026 V C 1.699 177.928 176.094 0.225 0.000 1.084 2026 V CA 1.511 63.943 62.300 0.220 0.000 1.103 2026 V CB -0.268 31.674 31.823 0.198 0.000 0.688 2026 V HN 0.344 nan 8.190 nan 0.000 0.480 2027 L N -1.247 120.087 121.223 0.186 0.000 2.313 2027 L HA 0.040 4.379 4.340 -0.001 0.000 0.214 2027 L C 1.271 178.045 176.870 -0.159 0.000 1.119 2027 L CA 1.081 55.930 54.840 0.014 0.000 0.809 2027 L CB -0.274 41.753 42.059 -0.054 0.000 0.933 2027 L HN 0.405 nan 8.230 nan 0.000 0.449 2028 Y N -1.299 119.257 120.300 0.427 0.000 2.716 2028 Y HA 0.261 4.811 4.550 -0.001 0.000 0.260 2028 Y C 0.542 176.704 175.900 0.437 0.000 1.141 2028 Y CA -0.717 57.652 58.100 0.448 0.000 1.168 2028 Y CB 0.210 38.920 38.460 0.417 0.000 1.189 2028 Y HN 0.022 nan 8.280 nan 0.000 0.549 2029 D N -0.002 120.707 120.400 0.515 0.000 2.567 2029 D HA 0.035 4.675 4.640 -0.001 0.000 0.275 2029 D C 0.732 177.299 176.300 0.446 0.000 1.195 2029 D CA -0.037 54.271 54.000 0.514 0.000 1.087 2029 D CB 1.171 42.180 40.800 0.348 0.000 1.165 2029 D HN 0.071 nan 8.370 nan 0.000 0.609 2030 D N -0.150 120.519 120.400 0.448 0.000 2.172 2030 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 2030 D C 0.756 177.230 176.300 0.289 0.000 0.999 2030 D CA 0.946 55.119 54.000 0.289 0.000 0.856 2030 D CB -0.227 40.731 40.800 0.263 0.000 0.934 2030 D HN 0.279 nan 8.370 nan 0.000 0.453 2031 N N 1.186 120.034 118.700 0.246 0.000 2.513 2031 N HA 0.007 4.747 4.740 -0.001 0.000 0.268 2031 N C -0.290 175.318 175.510 0.163 0.000 1.180 2031 N CA 0.420 53.565 53.050 0.157 0.000 0.948 2031 N CB 0.451 39.017 38.487 0.133 0.000 1.083 2031 N HN 0.360 nan 8.380 nan 0.000 0.455 2032 H N -0.925 118.030 119.070 -0.191 0.000 2.894 2032 H HA 0.177 4.732 4.556 -0.001 0.000 0.282 2032 H C -1.664 173.392 175.328 -0.452 0.000 1.448 2032 H CA -0.641 55.149 56.048 -0.429 0.000 1.158 2032 H CB 0.077 29.261 29.762 -0.963 0.000 1.818 2032 H HN 0.039 nan 8.280 nan 0.000 0.493 2033 V N 1.182 120.756 119.914 -0.568 0.000 2.439 2033 V HA 0.453 4.572 4.120 -0.001 0.000 0.282 2033 V C 0.243 175.941 176.094 -0.660 0.000 1.039 2033 V CA -0.151 61.827 62.300 -0.536 0.000 0.913 2033 V CB 1.124 32.730 31.823 -0.361 0.000 0.983 2033 V HN 0.738 nan 8.190 nan 0.000 0.460 2034 S N 3.726 119.120 115.700 -0.509 0.000 2.673 2034 S HA 0.757 5.226 4.470 -0.001 0.000 0.256 2034 S C -0.636 173.873 174.600 -0.152 0.000 1.141 2034 S CA -0.034 57.985 58.200 -0.302 0.000 1.109 2034 S CB 0.826 63.895 63.200 -0.218 0.000 1.101 2034 S HN 1.138 nan 8.310 nan 0.000 0.471 2035 A N 4.984 127.748 122.820 -0.094 0.000 2.386 2035 A HA 0.881 5.201 4.320 -0.001 0.000 0.311 2035 A C -0.990 176.596 177.584 0.004 0.000 1.068 2035 A CA -0.623 51.373 52.037 -0.069 0.000 0.743 2035 A CB 0.979 19.903 19.000 -0.126 0.000 1.258 2035 A HN 0.765 nan 8.150 nan 0.000 0.429 2036 I N 1.646 122.238 120.570 0.037 0.000 2.465 2036 I HA 0.316 4.486 4.170 -0.001 0.000 0.291 2036 I C 0.129 176.274 176.117 0.047 0.000 1.014 2036 I CA -0.579 60.776 61.300 0.092 0.000 1.093 2036 I CB 1.841 39.913 38.000 0.120 0.000 1.267 2036 I HN 0.854 nan 8.210 nan 0.000 0.431 2037 N N 4.119 122.835 118.700 0.027 0.000 2.696 2037 N HA -0.155 4.584 4.740 -0.001 0.000 0.256 2037 N C -1.124 174.481 175.510 0.158 0.000 1.031 2037 N CA 0.820 53.774 53.050 -0.160 0.000 0.730 2037 N CB -0.542 37.621 38.487 -0.541 0.000 0.894 2037 N HN 0.476 nan 8.380 nan 0.000 0.544 2038 V N -2.318 117.708 119.914 0.187 0.000 3.046 2038 V HA 0.805 4.925 4.120 -0.001 0.000 0.316 2038 V C 0.239 176.415 176.094 0.138 0.000 1.104 2038 V CA -0.956 61.466 62.300 0.204 0.000 1.006 2038 V CB 2.218 34.150 31.823 0.181 0.000 1.058 2038 V HN 0.338 nan 8.190 nan 0.000 0.440 2039 K N 1.308 121.717 120.400 0.016 0.000 2.422 2039 K HA 0.589 4.909 4.320 -0.001 0.000 0.251 2039 K C -0.063 176.429 176.600 -0.180 0.000 0.933 2039 K CA -0.184 56.005 56.287 -0.164 0.000 0.798 2039 K CB 2.203 34.292 32.500 -0.685 0.000 1.238 2039 K HN 1.232 nan 8.250 nan 0.000 0.428 2040 S N 3.811 119.239 115.700 -0.453 0.000 2.552 2040 S HA 0.032 4.501 4.470 -0.001 0.000 0.289 2040 S C 1.257 175.638 174.600 -0.363 0.000 1.304 2040 S CA -0.239 57.492 58.200 -0.782 0.000 1.063 2040 S CB 0.010 62.803 63.200 -0.679 0.000 0.848 2040 S HN 0.648 nan 8.310 nan 0.000 0.499 2041 I N -1.810 118.584 120.570 -0.293 0.000 3.526 2041 I HA 0.474 4.644 4.170 -0.001 0.000 0.294 2041 I C 0.381 176.425 176.117 -0.123 0.000 1.229 2041 I CA -0.014 61.196 61.300 -0.150 0.000 1.408 2041 I CB 0.102 38.051 38.000 -0.084 0.000 1.127 2041 I HN 0.575 nan 8.210 nan 0.000 0.439 2042 D N -0.185 120.130 120.400 -0.142 0.000 2.768 2042 D HA 0.431 5.071 4.640 -0.001 0.000 0.327 2042 D C -1.570 174.665 176.300 -0.107 0.000 1.302 2042 D CA -0.394 53.549 54.000 -0.095 0.000 0.897 2042 D CB 1.728 42.503 40.800 -0.043 0.000 1.420 2042 D HN 0.206 nan 8.370 nan 0.000 0.494 2043 Q N 0.342 120.098 119.800 -0.074 0.000 2.386 2043 Q HA 0.309 4.649 4.340 -0.001 0.000 0.274 2043 Q C -1.294 174.689 176.000 -0.029 0.000 1.011 2043 Q CA -0.625 55.128 55.803 -0.085 0.000 0.867 2043 Q CB 1.428 30.093 28.738 -0.122 0.000 1.409 2043 Q HN 0.390 nan 8.270 nan 0.000 0.395 2044 F N 3.485 123.291 119.950 -0.240 0.000 2.394 2044 F HA 0.452 4.979 4.527 -0.001 0.000 0.269 2044 F C -0.438 175.163 175.800 -0.333 0.000 1.012 2044 F CA 0.556 58.410 58.000 -0.243 0.000 1.138 2044 F CB 0.206 39.068 39.000 -0.230 0.000 1.140 2044 F HN 0.487 nan 8.300 nan 0.000 0.623 2045 L N -0.087 120.661 121.223 -0.791 0.000 2.375 2045 L HA 0.148 4.487 4.340 -0.001 0.000 0.268 2045 L C 0.915 177.372 176.870 -0.690 0.000 1.058 2045 L CA -0.823 53.418 54.840 -0.999 0.000 0.803 2045 L CB 0.836 42.033 42.059 -1.436 0.000 1.212 2045 L HN 0.184 nan 8.230 nan 0.000 0.451 2046 Y N 0.443 120.466 120.300 -0.462 0.000 2.384 2046 Y HA -0.235 4.314 4.550 -0.001 0.000 0.289 2046 Y C 1.710 177.576 175.900 -0.057 0.000 1.152 2046 Y CA 1.396 59.387 58.100 -0.182 0.000 1.258 2046 Y CB -0.138 38.291 38.460 -0.052 0.000 0.979 2046 Y HN 0.517 nan 8.280 nan 0.000 0.549 2047 F N -0.681 119.353 119.950 0.141 0.000 2.639 2047 F HA 0.347 4.874 4.527 -0.001 0.000 0.300 2047 F C -0.361 175.591 175.800 0.253 0.000 1.109 2047 F CA -1.177 56.937 58.000 0.190 0.000 1.335 2047 F CB -0.508 38.592 39.000 0.166 0.000 1.014 2047 F HN -0.099 nan 8.300 nan 0.000 0.537 2048 D N 0.254 120.690 120.400 0.059 0.000 2.531 2048 D HA 0.665 5.304 4.640 -0.001 0.000 0.244 2048 D C -1.216 175.142 176.300 0.096 0.000 1.090 2048 D CA -0.667 53.380 54.000 0.079 0.000 0.989 2048 D CB 1.942 42.651 40.800 -0.153 0.000 1.433 2048 D HN 0.142 nan 8.370 nan 0.000 0.492 2049 L N 0.107 121.388 121.223 0.097 0.000 2.431 2049 L HA 0.502 4.841 4.340 -0.001 0.000 0.266 2049 L C -0.795 176.035 176.870 -0.067 0.000 0.978 2049 L CA -0.976 53.884 54.840 0.033 0.000 0.822 2049 L CB 2.094 44.276 42.059 0.205 0.000 1.310 2049 L HN 0.413 nan 8.230 nan 0.000 0.409 2050 I N 2.230 122.686 120.570 -0.191 0.000 2.354 2050 I HA 0.393 4.563 4.170 -0.001 0.000 0.292 2050 I C -1.101 174.879 176.117 -0.228 0.000 0.989 2050 I CA -0.527 60.702 61.300 -0.119 0.000 1.188 2050 I CB 1.364 39.333 38.000 -0.052 0.000 1.342 2050 I HN 0.393 nan 8.210 nan 0.000 0.457 2051 Y N 3.099 123.403 120.300 0.007 0.000 2.509 2051 Y HA 0.340 4.890 4.550 -0.001 0.000 0.341 2051 Y C 0.420 176.348 175.900 0.047 0.000 1.038 2051 Y CA -0.773 57.337 58.100 0.017 0.000 1.089 2051 Y CB 2.095 40.553 38.460 -0.003 0.000 1.241 2051 Y HN 0.389 nan 8.280 nan 0.000 0.468 2052 S N 3.723 119.556 115.700 0.223 0.000 2.434 2052 S HA 0.533 5.003 4.470 -0.001 0.000 0.318 2052 S C -1.141 173.625 174.600 0.276 0.000 1.062 2052 S CA -0.563 57.764 58.200 0.212 0.000 1.116 2052 S CB -0.610 62.688 63.200 0.163 0.000 0.977 2052 S HN 0.407 nan 8.310 nan 0.000 0.480 2053 I N 6.106 126.776 120.570 0.167 0.000 2.339 2053 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 2053 I C 0.456 176.486 176.117 -0.145 0.000 0.994 2053 I CA -1.042 60.273 61.300 0.025 0.000 1.191 2053 I CB 1.321 39.294 38.000 -0.045 0.000 1.343 2053 I HN 0.675 nan 8.210 nan 0.000 0.458 2054 K N 5.414 125.514 120.400 -0.500 0.000 2.489 2054 K HA 0.127 4.446 4.320 -0.001 0.000 0.278 2054 K C -0.157 176.223 176.600 -0.367 0.000 1.000 2054 K CA -0.336 55.453 56.287 -0.830 0.000 1.012 2054 K CB 0.912 32.728 32.500 -1.139 0.000 0.903 2054 K HN 0.618 nan 8.250 nan 0.000 0.485 2055 D N 1.592 121.839 120.400 -0.255 0.000 2.549 2055 D HA -0.037 4.602 4.640 -0.001 0.000 0.270 2055 D C -0.355 175.866 176.300 -0.131 0.000 1.181 2055 D CA -0.749 53.156 54.000 -0.158 0.000 1.070 2055 D CB 0.953 41.697 40.800 -0.093 0.000 1.154 2055 D HN 0.533 nan 8.370 nan 0.000 0.602 2056 T N 0.328 114.825 114.554 -0.096 0.000 4.454 2056 T HA 0.062 4.412 4.350 -0.001 0.000 0.208 2056 T C -0.602 174.067 174.700 -0.051 0.000 0.828 2056 T CA 0.200 62.260 62.100 -0.068 0.000 1.476 2056 T CB -1.216 67.622 68.868 -0.050 0.000 1.336 2056 T HN 0.176 nan 8.240 nan 0.000 0.895 2057 K N 2.249 122.613 120.400 -0.059 0.000 2.551 2057 K HA 0.249 4.568 4.320 -0.001 0.000 0.269 2057 K C 0.591 177.172 176.600 -0.032 0.000 0.949 2057 K CA -0.783 55.482 56.287 -0.036 0.000 0.849 2057 K CB 1.498 33.982 32.500 -0.027 0.000 1.411 2057 K HN 0.131 nan 8.250 nan 0.000 0.432 2058 L N 0.399 121.615 121.223 -0.011 0.000 2.456 2058 L HA 0.045 4.384 4.340 -0.001 0.000 0.224 2058 L C 0.847 177.729 176.870 0.020 0.000 1.148 2058 L CA 0.860 55.701 54.840 0.002 0.000 0.825 2058 L CB 0.035 42.099 42.059 0.008 0.000 0.937 2058 L HN 0.818 nan 8.230 nan 0.000 0.450 2059 G N 0.311 109.127 108.800 0.027 0.000 3.332 2059 G HA2 0.176 4.135 3.960 -0.001 0.000 0.300 2059 G HA3 0.176 4.135 3.960 -0.001 0.000 0.300 2059 G C -1.474 173.481 174.900 0.091 0.000 2.973 2059 G CA -0.438 44.709 45.100 0.078 0.000 0.684 2059 G HN 0.010 nan 8.290 nan 0.000 0.317 2060 N N 0.929 119.694 118.700 0.109 0.000 2.999 2060 N HA 0.153 4.892 4.740 -0.001 0.000 0.244 2060 N C -1.908 173.656 175.510 0.090 0.000 1.106 2060 N CA -0.389 52.731 53.050 0.117 0.000 1.018 2060 N CB 1.391 39.898 38.487 0.033 0.000 1.600 2060 N HN 0.169 nan 8.380 nan 0.000 0.621 2061 Y N 1.129 121.420 120.300 -0.015 0.000 2.342 2061 Y HA 0.418 4.967 4.550 -0.002 0.000 0.334 2061 Y C 0.491 176.378 175.900 -0.021 0.000 1.067 2061 Y CA -0.239 57.852 58.100 -0.014 0.000 1.128 2061 Y CB 1.057 39.514 38.460 -0.005 0.000 1.200 2061 Y HN 0.338 nan 8.280 nan 0.000 0.464 2062 D N 1.326 121.770 120.400 0.074 0.000 2.326 2062 D HA 0.294 4.934 4.640 -0.001 0.000 0.248 2062 D C -0.745 175.588 176.300 0.055 0.000 1.001 2062 D CA -0.590 53.429 54.000 0.032 0.000 0.961 2062 D CB 1.121 41.916 40.800 -0.009 0.000 1.183 2062 D HN 0.442 nan 8.370 nan 0.000 0.502 2063 N N -0.125 118.591 118.700 0.027 0.000 2.399 2063 N HA 0.432 5.172 4.740 -0.001 0.000 0.295 2063 N C -1.034 174.583 175.510 0.177 0.000 1.048 2063 N CA -0.396 52.718 53.050 0.106 0.000 0.886 2063 N CB 2.276 40.809 38.487 0.078 0.000 1.185 2063 N HN 0.046 nan 8.380 nan 0.000 0.487 2064 V N 1.856 121.886 119.914 0.193 0.000 2.531 2064 V HA 0.385 4.505 4.120 -0.001 0.000 0.301 2064 V C 0.146 176.247 176.094 0.011 0.000 1.034 2064 V CA -0.875 61.474 62.300 0.081 0.000 0.865 2064 V CB 2.152 33.952 31.823 -0.040 0.000 0.995 2064 V HN 0.561 nan 8.190 nan 0.000 0.424 2065 R N 3.824 124.163 120.500 -0.267 0.000 2.198 2065 R HA 0.631 4.970 4.340 -0.001 0.000 0.339 2065 R C -1.311 174.768 176.300 -0.368 0.000 1.020 2065 R CA -0.316 55.498 56.100 -0.478 0.000 0.864 2065 R CB 1.278 30.919 30.300 -1.098 0.000 1.105 2065 R HN 0.556 nan 8.270 nan 0.000 0.463 2066 V N 4.566 124.344 119.914 -0.226 0.000 2.383 2066 V HA 0.204 4.324 4.120 -0.001 0.000 0.275 2066 V C 0.110 175.951 176.094 -0.421 0.000 1.036 2066 V CA -0.441 61.662 62.300 -0.328 0.000 0.889 2066 V CB 1.210 32.889 31.823 -0.240 0.000 0.985 2066 V HN 0.775 nan 8.190 nan 0.000 0.459 2067 E N 3.908 123.822 120.200 -0.476 0.000 2.175 2067 E HA 0.574 4.923 4.350 -0.001 0.000 0.278 2067 E C -1.355 175.148 176.600 -0.162 0.000 0.969 2067 E CA -0.485 55.788 56.400 -0.211 0.000 0.796 2067 E CB 1.038 30.628 29.700 -0.183 0.000 1.104 2067 E HN 0.515 nan 8.360 nan 0.000 0.395 2068 F N 1.990 122.135 119.950 0.326 0.000 2.497 2068 F HA 0.264 4.791 4.527 -0.001 0.000 0.331 2068 F C 1.535 177.438 175.800 0.172 0.000 1.060 2068 F CA -0.746 57.411 58.000 0.261 0.000 0.989 2068 F CB 1.224 40.368 39.000 0.239 0.000 1.245 2068 F HN 0.477 nan 8.300 nan 0.000 0.486 2069 K N -0.193 120.379 120.400 0.286 0.000 2.365 2069 K HA 0.000 4.320 4.320 -0.001 0.000 0.199 2069 K C -0.532 176.052 176.600 -0.027 0.000 1.045 2069 K CA 1.028 57.345 56.287 0.050 0.000 0.962 2069 K CB -0.502 32.016 32.500 0.030 0.000 0.759 2069 K HN 0.753 nan 8.250 nan 0.000 0.469 2070 N N -0.794 117.973 118.700 0.112 0.000 2.927 2070 N HA 0.030 4.770 4.740 -0.001 0.000 0.248 2070 N C -0.440 175.194 175.510 0.208 0.000 1.443 2070 N CA -1.135 51.969 53.050 0.090 0.000 0.870 2070 N CB 1.206 39.708 38.487 0.024 0.000 1.444 2070 N HN -0.112 nan 8.380 nan 0.000 0.519 2071 K N -0.712 119.801 120.400 0.188 0.000 2.209 2071 K HA -0.110 4.209 4.320 -0.001 0.000 0.204 2071 K C 0.002 176.637 176.600 0.058 0.000 1.048 2071 K CA 1.455 57.850 56.287 0.179 0.000 0.940 2071 K CB -0.185 32.391 32.500 0.126 0.000 0.729 2071 K HN 0.518 nan 8.250 nan 0.000 0.451 2072 D N 1.054 121.455 120.400 0.003 0.000 2.097 2072 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 2072 D C 2.029 178.232 176.300 -0.161 0.000 0.984 2072 D CA 1.069 55.028 54.000 -0.069 0.000 0.826 2072 D CB -0.133 40.628 40.800 -0.066 0.000 0.973 2072 D HN 0.243 nan 8.370 nan 0.000 0.460 2073 L N 0.956 122.069 121.223 -0.184 0.000 2.083 2073 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 2073 L C 2.620 179.078 176.870 -0.685 0.000 1.083 2073 L CA 1.122 55.706 54.840 -0.426 0.000 0.752 2073 L CB -0.363 41.486 42.059 -0.350 0.000 0.899 2073 L HN -0.025 nan 8.230 nan 0.000 0.433 2074 A N -0.302 122.270 122.820 -0.413 0.000 1.898 2074 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 2074 A C 1.938 179.457 177.584 -0.108 0.000 1.181 2074 A CA 1.765 53.691 52.037 -0.185 0.000 0.620 2074 A CB -0.459 18.647 19.000 0.177 0.000 0.819 2074 A HN 0.346 nan 8.150 nan 0.000 0.442 2075 D N -0.308 120.034 120.400 -0.097 0.000 2.144 2075 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 2075 D C 1.842 178.052 176.300 -0.151 0.000 0.984 2075 D CA 1.421 55.373 54.000 -0.080 0.000 0.834 2075 D CB -0.239 40.526 40.800 -0.059 0.000 0.955 2075 D HN 0.582 nan 8.370 nan 0.000 0.465 2076 K N -0.016 120.211 120.400 -0.288 0.000 2.032 2076 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 2076 K C 1.679 178.017 176.600 -0.436 0.000 1.048 2076 K CA 1.180 57.202 56.287 -0.442 0.000 0.927 2076 K CB -0.125 31.933 32.500 -0.736 0.000 0.712 2076 K HN 0.244 nan 8.250 nan 0.000 0.441 2077 Y N 0.520 120.756 120.300 -0.107 0.000 2.466 2077 Y HA 0.116 4.665 4.550 -0.001 0.000 0.272 2077 Y C 0.509 176.422 175.900 0.021 0.000 1.169 2077 Y CA -0.327 57.766 58.100 -0.010 0.000 1.285 2077 Y CB 0.453 38.936 38.460 0.039 0.000 1.078 2077 Y HN -0.073 nan 8.280 nan 0.000 0.523 2078 K N 1.426 121.869 120.400 0.072 0.000 2.368 2078 K HA -0.038 4.281 4.320 -0.001 0.000 0.282 2078 K C -0.202 176.396 176.600 -0.003 0.000 1.035 2078 K CA 0.441 56.738 56.287 0.017 0.000 0.973 2078 K CB 0.259 32.752 32.500 -0.011 0.000 0.957 2078 K HN 0.250 nan 8.250 nan 0.000 0.474 2079 D N 1.203 121.578 120.400 -0.041 0.000 2.911 2079 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 2079 D C -0.749 175.533 176.300 -0.031 0.000 1.041 2079 D CA 1.177 55.146 54.000 -0.051 0.000 1.013 2079 D CB -0.536 40.251 40.800 -0.022 0.000 1.093 2079 D HN 0.571 nan 8.370 nan 0.000 0.431 2080 K N -0.036 120.380 120.400 0.025 0.000 2.159 2080 K HA 0.372 4.691 4.320 -0.001 0.000 0.266 2080 K C -0.415 176.223 176.600 0.064 0.000 0.975 2080 K CA -0.570 55.780 56.287 0.104 0.000 0.865 2080 K CB 1.043 33.673 32.500 0.217 0.000 1.087 2080 K HN -0.100 nan 8.250 nan 0.000 0.446 2081 Y N 2.092 122.486 120.300 0.157 0.000 2.436 2081 Y HA 0.113 4.663 4.550 -0.001 0.000 0.336 2081 Y C 0.605 176.619 175.900 0.190 0.000 1.049 2081 Y CA -0.157 58.029 58.100 0.142 0.000 1.294 2081 Y CB 0.675 39.178 38.460 0.072 0.000 1.179 2081 Y HN 0.252 nan 8.280 nan 0.000 0.520 2082 V N -0.321 119.751 119.914 0.263 0.000 3.119 2082 V HA 0.689 4.809 4.120 -0.001 0.000 0.311 2082 V C -1.150 175.027 176.094 0.139 0.000 1.259 2082 V CA -1.079 61.337 62.300 0.194 0.000 1.067 2082 V CB 2.525 34.392 31.823 0.072 0.000 1.123 2082 V HN 0.441 nan 8.190 nan 0.000 0.463 2083 D N 0.449 120.895 120.400 0.076 0.000 2.498 2083 D HA 0.712 5.352 4.640 -0.001 0.000 0.247 2083 D C -0.970 175.296 176.300 -0.056 0.000 1.070 2083 D CA -0.097 53.938 54.000 0.058 0.000 0.842 2083 D CB 2.188 43.058 40.800 0.116 0.000 1.361 2083 D HN 0.586 nan 8.370 nan 0.000 0.484 2084 V N 2.125 121.979 119.914 -0.100 0.000 2.540 2084 V HA 0.600 4.719 4.120 -0.001 0.000 0.302 2084 V C -0.802 175.285 176.094 -0.013 0.000 1.035 2084 V CA -0.874 61.329 62.300 -0.161 0.000 0.873 2084 V CB 1.778 33.369 31.823 -0.387 0.000 0.992 2084 V HN 0.491 nan 8.190 nan 0.000 0.428 2085 F N 2.560 122.427 119.950 -0.139 0.000 2.605 2085 F HA 0.823 5.349 4.527 -0.001 0.000 0.320 2085 F C 0.080 175.801 175.800 -0.132 0.000 1.159 2085 F CA 0.336 58.277 58.000 -0.099 0.000 0.999 2085 F CB 2.062 41.036 39.000 -0.044 0.000 1.258 2085 F HN 0.845 nan 8.300 nan 0.000 0.464 2086 G N 2.467 111.117 108.800 -0.250 0.000 2.322 2086 G HA2 0.520 4.479 3.960 -0.001 0.000 0.295 2086 G HA3 0.520 4.479 3.960 -0.001 0.000 0.295 2086 G C -2.101 172.650 174.900 -0.248 0.000 1.369 2086 G CA -0.322 44.695 45.100 -0.138 0.000 0.821 2086 G HN 0.966 nan 8.290 nan 0.000 0.536 2087 A N 0.824 123.586 122.820 -0.096 0.000 2.302 2087 A HA 0.618 4.937 4.320 -0.001 0.000 0.295 2087 A C 0.452 178.065 177.584 0.048 0.000 1.235 2087 A CA -0.311 51.709 52.037 -0.027 0.000 0.876 2087 A CB -0.183 18.844 19.000 0.045 0.000 1.133 2087 A HN 1.175 nan 8.150 nan 0.000 0.533 2088 N N 1.283 119.971 118.700 -0.020 0.000 2.477 2088 N HA 0.656 5.396 4.740 -0.001 0.000 0.284 2088 N C -0.825 174.699 175.510 0.022 0.000 1.182 2088 N CA -0.424 52.572 53.050 -0.090 0.000 0.949 2088 N CB 0.937 39.244 38.487 -0.299 0.000 1.204 2088 N HN 0.624 nan 8.380 nan 0.000 0.526 2089 Y N -3.488 116.705 120.300 -0.178 0.000 2.581 2089 Y HA 0.578 5.128 4.550 -0.001 0.000 0.345 2089 Y C -0.653 175.106 175.900 -0.234 0.000 1.036 2089 Y CA -1.047 57.029 58.100 -0.040 0.000 1.042 2089 Y CB 0.993 39.504 38.460 0.084 0.000 1.289 2089 Y HN 0.386 nan 8.280 nan 0.000 0.471 2090 Y N -0.291 120.118 120.300 0.181 0.000 2.638 2090 Y HA 0.074 4.623 4.550 -0.001 0.000 0.275 2090 Y C 2.165 178.157 175.900 0.154 0.000 1.122 2090 Y CA 0.014 58.155 58.100 0.068 0.000 1.266 2090 Y CB -0.709 37.783 38.460 0.053 0.000 1.317 2090 Y HN 0.852 nan 8.280 nan 0.000 0.501 2091 Y N 1.573 122.048 120.300 0.291 0.000 1.885 2091 Y HA -0.426 4.124 4.550 -0.001 0.000 0.233 2091 Y C 1.465 177.406 175.900 0.068 0.000 1.104 2091 Y CA 1.807 60.006 58.100 0.165 0.000 1.045 2091 Y CB -0.132 38.423 38.460 0.160 0.000 0.906 2091 Y HN 0.059 nan 8.280 nan 0.000 0.508 2092 Q N 0.712 120.395 119.800 -0.196 0.000 2.620 2092 Q HA 0.146 4.485 4.340 -0.001 0.000 0.333 2092 Q C -1.331 174.594 176.000 -0.126 0.000 1.017 2092 Q CA -0.162 55.431 55.803 -0.350 0.000 0.962 2092 Q CB -0.177 28.375 28.738 -0.311 0.000 1.297 2092 Q HN 0.361 nan 8.270 nan 0.000 0.419 2093 C N 1.485 120.590 119.300 -0.326 0.000 2.251 2093 C HA 0.611 5.070 4.460 -0.001 0.000 0.323 2093 C C -1.107 173.616 174.990 -0.445 0.000 1.241 2093 C CA -0.483 58.358 59.018 -0.296 0.000 1.601 2093 C CB -0.957 26.592 27.740 -0.319 0.000 2.251 2093 C HN 0.557 nan 8.230 nan 0.000 0.488 2094 Y N 4.213 124.593 120.300 0.133 0.000 2.499 2094 Y HA 0.570 5.120 4.550 -0.001 0.000 0.347 2094 Y C 0.176 176.137 175.900 0.102 0.000 0.987 2094 Y CA -0.996 57.190 58.100 0.144 0.000 1.044 2094 Y CB 1.077 39.573 38.460 0.060 0.000 1.245 2094 Y HN 0.545 nan 8.280 nan 0.000 0.461 2095 F N 0.461 120.286 119.950 -0.209 0.000 2.654 2095 F HA 0.312 4.838 4.527 -0.001 0.000 0.303 2095 F C 0.306 175.441 175.800 -1.109 0.000 1.099 2095 F CA -0.378 57.349 58.000 -0.456 0.000 1.270 2095 F CB 0.255 39.097 39.000 -0.264 0.000 1.024 2095 F HN 0.432 nan 8.300 nan 0.000 0.548 2096 S N -1.268 113.734 115.700 -1.163 0.000 2.643 2096 S HA 0.764 5.233 4.470 -0.001 0.000 0.266 2096 S C -1.177 173.128 174.600 -0.491 0.000 1.130 2096 S CA -0.857 56.565 58.200 -1.297 0.000 0.817 2096 S CB 3.121 66.035 63.200 -0.477 0.000 1.107 2096 S HN 0.011 nan 8.310 nan 0.000 0.471 2109 K N -0.266 120.213 120.400 0.132 0.000 3.599 2109 K HA -0.326 3.994 4.320 -0.001 0.000 0.317 2109 K C 0.452 177.128 176.600 0.126 0.000 0.781 2109 K CA 2.012 58.356 56.287 0.096 0.000 1.375 2109 K CB -0.498 31.984 32.500 -0.030 0.000 1.412 2109 K HN 0.513 nan 8.250 nan 0.000 0.455 2110 R N 0.186 120.709 120.500 0.040 0.000 2.472 2110 R HA 0.224 4.563 4.340 -0.001 0.000 0.279 2110 R C -0.369 175.872 176.300 -0.100 0.000 0.953 2110 R CA -0.058 56.031 56.100 -0.019 0.000 1.088 2110 R CB 0.734 31.009 30.300 -0.042 0.000 1.197 2110 R HN -0.010 nan 8.270 nan 0.000 0.536 2111 K N 1.263 121.596 120.400 -0.112 0.000 2.716 2111 K HA 0.194 4.514 4.320 -0.001 0.000 0.249 2111 K C -1.140 175.368 176.600 -0.153 0.000 1.004 2111 K CA -0.214 55.886 56.287 -0.313 0.000 0.968 2111 K CB 1.967 34.048 32.500 -0.699 0.000 1.214 2111 K HN 0.053 nan 8.250 nan 0.000 0.476 2112 S N 0.189 115.820 115.700 -0.114 0.000 2.704 2112 S HA 0.699 5.168 4.470 -0.001 0.000 0.296 2112 S C -0.389 173.992 174.600 -0.365 0.000 1.138 2112 S CA -0.700 57.218 58.200 -0.469 0.000 0.875 2112 S CB 1.649 64.208 63.200 -1.067 0.000 1.151 2112 S HN 0.523 nan 8.310 nan 0.000 0.500 2113 C N 1.207 120.030 119.300 -0.795 0.000 2.848 2113 C HA 0.972 5.432 4.460 -0.001 0.000 0.317 2113 C C -0.096 174.413 174.990 -0.801 0.000 1.260 2113 C CA -0.688 57.803 59.018 -0.877 0.000 1.656 2113 C CB 1.027 28.093 27.740 -1.124 0.000 2.174 2113 C HN 1.129 nan 8.230 nan 0.000 0.479 2114 M N 0.386 119.673 119.600 -0.522 0.000 3.419 2114 M HA 0.663 5.142 4.480 -0.001 0.000 0.287 2114 M C -2.314 173.740 176.300 -0.410 0.000 1.333 2114 M CA -0.680 54.483 55.300 -0.228 0.000 0.843 2114 M CB 1.657 34.157 32.600 -0.167 0.000 1.686 2114 M HN 0.561 nan 8.290 nan 0.000 0.491 2115 Y N 0.066 120.376 120.300 0.017 0.000 2.462 2115 Y HA 0.689 5.239 4.550 -0.001 0.000 0.346 2115 Y C 0.956 176.800 175.900 -0.094 0.000 0.976 2115 Y CA 0.419 58.493 58.100 -0.043 0.000 1.044 2115 Y CB 1.973 40.474 38.460 0.069 0.000 1.230 2115 Y HN 1.135 nan 8.280 nan 0.000 0.455 2116 G N 1.605 110.332 108.800 -0.122 0.000 2.627 2116 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.312 2116 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.312 2116 G C 1.111 175.978 174.900 -0.053 0.000 1.299 2116 G CA 0.733 45.808 45.100 -0.041 0.000 0.989 2116 G HN 2.049 nan 8.290 nan 0.000 0.547 2117 G N -2.966 105.846 108.800 0.020 0.000 2.155 2117 G HA2 0.072 4.031 3.960 -0.001 0.000 0.257 2117 G HA3 0.072 4.031 3.960 -0.001 0.000 0.257 2117 G C 0.340 175.217 174.900 -0.039 0.000 0.983 2117 G CA 1.130 46.227 45.100 -0.005 0.000 0.676 2117 G HN 1.793 nan 8.290 nan 0.000 0.528 2118 V N 1.337 121.215 119.914 -0.060 0.000 2.435 2118 V HA 0.818 4.937 4.120 -0.001 0.000 0.290 2118 V C 0.525 176.420 176.094 -0.332 0.000 1.030 2118 V CA 0.270 62.440 62.300 -0.216 0.000 0.881 2118 V CB 1.760 33.439 31.823 -0.240 0.000 0.983 2118 V HN 0.834 nan 8.190 nan 0.000 0.445 2119 T N 0.528 114.936 114.554 -0.243 0.000 2.912 2119 T HA 0.535 4.884 4.350 -0.001 0.000 0.299 2119 T C -0.587 174.098 174.700 -0.025 0.000 1.052 2119 T CA -0.754 61.272 62.100 -0.123 0.000 0.996 2119 T CB 1.814 70.666 68.868 -0.026 0.000 1.070 2119 T HN 0.697 nan 8.240 nan 0.000 0.465 2120 E N 0.639 120.910 120.200 0.118 0.000 2.414 2120 E HA -0.001 4.349 4.350 -0.001 0.000 0.263 2120 E C 0.575 177.263 176.600 0.146 0.000 1.000 2120 E CA -0.017 56.503 56.400 0.200 0.000 0.914 2120 E CB 0.509 30.348 29.700 0.232 0.000 0.948 2120 E HN 0.833 nan 8.360 nan 0.000 0.444 2121 H N 3.677 122.819 119.070 0.120 0.000 2.307 2121 H HA 0.017 4.572 4.556 -0.001 0.000 0.303 2121 H C -0.046 175.325 175.328 0.072 0.000 1.073 2121 H CA 1.263 57.368 56.048 0.094 0.000 1.338 2121 H CB 0.184 30.024 29.762 0.131 0.000 1.389 2121 H HN 0.410 nan 8.280 nan 0.000 0.503 2122 N N 0.241 119.036 118.700 0.159 0.000 2.468 2122 N HA 0.181 4.920 4.740 -0.001 0.000 0.265 2122 N C 0.813 176.331 175.510 0.013 0.000 1.199 2122 N CA 1.235 54.332 53.050 0.079 0.000 0.928 2122 N CB 0.627 39.190 38.487 0.126 0.000 1.059 2122 N HN 0.709 nan 8.380 nan 0.000 0.467 2123 G N 1.774 110.557 108.800 -0.028 0.000 2.162 2123 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 2123 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 2123 G C 0.635 175.508 174.900 -0.045 0.000 0.976 2123 G CA 0.358 45.443 45.100 -0.025 0.000 0.655 2123 G HN 0.713 nan 8.290 nan 0.000 0.533 2124 N N -0.823 117.822 118.700 -0.092 0.000 2.166 2124 N HA 0.036 4.775 4.740 -0.001 0.000 0.213 2124 N C -0.048 175.381 175.510 -0.136 0.000 1.222 2124 N CA -0.158 52.839 53.050 -0.090 0.000 0.900 2124 N CB 0.184 38.630 38.487 -0.068 0.000 1.055 2124 N HN 0.316 nan 8.380 nan 0.000 0.515 2125 Q N 1.451 121.136 119.800 -0.191 0.000 2.288 2125 Q HA 0.279 4.619 4.340 -0.001 0.000 0.258 2125 Q C -0.366 175.552 176.000 -0.138 0.000 0.957 2125 Q CA 0.078 55.763 55.803 -0.196 0.000 0.919 2125 Q CB 1.973 30.562 28.738 -0.248 0.000 1.185 2125 Q HN 0.290 nan 8.270 nan 0.000 0.408 2126 L N 2.398 123.530 121.223 -0.152 0.000 2.307 2126 L HA 0.214 4.553 4.340 -0.001 0.000 0.282 2126 L C 1.101 177.887 176.870 -0.139 0.000 1.051 2126 L CA -0.573 54.189 54.840 -0.131 0.000 0.804 2126 L CB 0.964 42.939 42.059 -0.140 0.000 1.197 2126 L HN 0.496 nan 8.230 nan 0.000 0.431 2127 D N 1.171 121.520 120.400 -0.084 0.000 2.218 2127 D HA -0.063 4.576 4.640 -0.001 0.000 0.204 2127 D C 0.406 176.672 176.300 -0.055 0.000 0.976 2127 D CA 1.532 55.498 54.000 -0.056 0.000 0.853 2127 D CB 0.337 41.123 40.800 -0.023 0.000 0.939 2127 D HN 0.286 nan 8.370 nan 0.000 0.481 2128 K N -1.297 119.063 120.400 -0.068 0.000 2.409 2128 K HA 0.356 4.675 4.320 -0.001 0.000 0.252 2128 K C -1.114 175.434 176.600 -0.087 0.000 1.036 2128 K CA -0.757 55.525 56.287 -0.007 0.000 0.871 2128 K CB 1.125 33.660 32.500 0.058 0.000 1.374 2128 K HN -0.233 nan 8.250 nan 0.000 0.459 2129 Y N 0.817 121.124 120.300 0.012 0.000 2.310 2129 Y HA 0.418 4.968 4.550 -0.001 0.000 0.326 2129 Y C 0.543 176.446 175.900 0.005 0.000 1.151 2129 Y CA -0.168 57.938 58.100 0.010 0.000 1.195 2129 Y CB 1.129 39.600 38.460 0.018 0.000 1.210 2129 Y HN 0.134 nan 8.280 nan 0.000 0.483 2130 R N 0.825 121.402 120.500 0.129 0.000 2.536 2130 R HA 0.532 4.871 4.340 -0.001 0.000 0.279 2130 R C -0.599 175.755 176.300 0.089 0.000 1.001 2130 R CA -0.744 55.402 56.100 0.076 0.000 1.027 2130 R CB 1.568 31.886 30.300 0.031 0.000 1.096 2130 R HN 0.544 nan 8.270 nan 0.000 0.502 2131 S N 1.821 117.551 115.700 0.050 0.000 2.454 2131 S HA 0.519 4.988 4.470 -0.001 0.000 0.306 2131 S C -0.575 174.023 174.600 -0.002 0.000 1.100 2131 S CA -0.636 57.580 58.200 0.027 0.000 1.087 2131 S CB 0.594 63.801 63.200 0.012 0.000 1.019 2131 S HN 0.368 nan 8.310 nan 0.000 0.480 2132 I N 3.585 124.142 120.570 -0.021 0.000 2.389 2132 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 2132 I C 0.063 176.105 176.117 -0.126 0.000 0.999 2132 I CA -0.441 60.829 61.300 -0.050 0.000 1.129 2132 I CB 2.177 40.164 38.000 -0.021 0.000 1.288 2132 I HN 0.446 nan 8.210 nan 0.000 0.444 2133 T N 5.728 120.192 114.554 -0.149 0.000 2.856 2133 T HA 0.391 4.740 4.350 -0.001 0.000 0.292 2133 T C -0.163 174.331 174.700 -0.344 0.000 0.980 2133 T CA -0.318 61.640 62.100 -0.238 0.000 1.091 2133 T CB 1.300 70.063 68.868 -0.176 0.000 0.936 2133 T HN 0.192 nan 8.240 nan 0.000 0.503 2134 V N 5.028 124.597 119.914 -0.574 0.000 2.378 2134 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 2134 V C 0.096 175.815 176.094 -0.625 0.000 1.016 2134 V CA -0.917 60.962 62.300 -0.703 0.000 0.840 2134 V CB 1.345 32.428 31.823 -1.233 0.000 0.994 2134 V HN 0.735 nan 8.190 nan 0.000 0.431 2135 R N 3.511 123.742 120.500 -0.447 0.000 2.215 2135 R HA 0.602 4.941 4.340 -0.001 0.000 0.336 2135 R C -0.966 174.985 176.300 -0.580 0.000 0.996 2135 R CA -0.525 55.285 56.100 -0.483 0.000 0.847 2135 R CB 1.771 31.841 30.300 -0.383 0.000 1.127 2135 R HN 0.537 nan 8.270 nan 0.000 0.465 2136 V N 4.935 124.513 119.914 -0.560 0.000 2.432 2136 V HA 0.332 4.451 4.120 -0.001 0.000 0.275 2136 V C -0.331 175.378 176.094 -0.642 0.000 1.043 2136 V CA -0.394 61.634 62.300 -0.454 0.000 0.925 2136 V CB 0.509 32.209 31.823 -0.205 0.000 0.985 2136 V HN 0.486 nan 8.190 nan 0.000 0.466 2137 F N 2.445 122.151 119.950 -0.406 0.000 2.458 2137 F HA 0.532 5.058 4.527 -0.001 0.000 0.336 2137 F C 0.577 176.270 175.800 -0.178 0.000 1.114 2137 F CA -0.694 57.138 58.000 -0.279 0.000 0.987 2137 F CB 1.557 40.356 39.000 -0.334 0.000 1.130 2137 F HN 0.458 nan 8.300 nan 0.000 0.458 2138 E N 2.908 123.138 120.200 0.050 0.000 2.186 2138 E HA 0.202 4.551 4.350 -0.001 0.000 0.255 2138 E C -1.263 175.400 176.600 0.106 0.000 0.881 2138 E CA -0.617 55.818 56.400 0.058 0.000 0.752 2138 E CB 1.035 30.771 29.700 0.059 0.000 1.176 2138 E HN 0.545 nan 8.360 nan 0.000 0.421 2139 D N 2.621 123.093 120.400 0.120 0.000 2.718 2139 D HA -0.180 4.459 4.640 -0.001 0.000 0.242 2139 D C 0.924 177.294 176.300 0.117 0.000 1.123 2139 D CA 1.439 55.503 54.000 0.108 0.000 0.690 2139 D CB -1.132 39.721 40.800 0.088 0.000 1.059 2139 D HN 1.042 nan 8.370 nan 0.000 0.429 2140 G N -0.615 108.284 108.800 0.166 0.000 2.196 2140 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.268 2140 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.268 2140 G C 0.430 175.479 174.900 0.250 0.000 0.975 2140 G CA 1.099 46.306 45.100 0.177 0.000 0.648 2140 G HN 0.511 nan 8.290 nan 0.000 0.538 2141 K N 0.309 120.842 120.400 0.221 0.000 2.274 2141 K HA 0.563 4.882 4.320 -0.001 0.000 0.262 2141 K C -0.401 176.241 176.600 0.070 0.000 0.961 2141 K CA -1.047 55.339 56.287 0.165 0.000 0.833 2141 K CB 0.860 33.405 32.500 0.076 0.000 1.102 2141 K HN 0.122 nan 8.250 nan 0.000 0.436 2142 N N 4.610 123.275 118.700 -0.059 0.000 2.521 2142 N HA 0.175 4.915 4.740 -0.001 0.000 0.236 2142 N C -0.373 174.974 175.510 -0.271 0.000 1.067 2142 N CA -0.040 52.714 53.050 -0.492 0.000 0.939 2142 N CB 0.194 38.158 38.487 -0.872 0.000 1.201 2142 N HN 0.625 nan 8.380 nan 0.000 0.511 2143 L N 1.763 122.860 121.223 -0.211 0.000 2.766 2143 L HA 0.383 4.722 4.340 -0.001 0.000 0.242 2143 L C -0.352 176.448 176.870 -0.118 0.000 1.136 2143 L CA -0.208 54.558 54.840 -0.123 0.000 0.933 2143 L CB 0.101 42.122 42.059 -0.063 0.000 1.241 2143 L HN 0.380 nan 8.230 nan 0.000 0.522 2144 L N -0.726 120.394 121.223 -0.172 0.000 2.409 2144 L HA 0.735 5.074 4.340 -0.001 0.000 0.262 2144 L C -1.116 175.659 176.870 -0.158 0.000 0.992 2144 L CA -0.078 54.702 54.840 -0.100 0.000 0.817 2144 L CB 2.427 44.474 42.059 -0.020 0.000 1.350 2144 L HN -0.136 nan 8.230 nan 0.000 0.411 2145 S N 3.472 119.132 115.700 -0.068 0.000 2.562 2145 S HA 0.809 5.278 4.470 -0.001 0.000 0.274 2145 S C -1.296 173.288 174.600 -0.027 0.000 1.160 2145 S CA -0.467 57.644 58.200 -0.147 0.000 0.933 2145 S CB 1.193 64.273 63.200 -0.199 0.000 1.100 2145 S HN 0.709 nan 8.310 nan 0.000 0.468 2146 F N -0.447 119.335 119.950 -0.281 0.000 2.715 2146 F HA 0.903 5.429 4.527 -0.001 0.000 0.318 2146 F C -1.545 174.071 175.800 -0.307 0.000 1.141 2146 F CA -1.012 56.778 58.000 -0.350 0.000 0.950 2146 F CB 0.779 39.351 39.000 -0.713 0.000 1.374 2146 F HN 0.305 nan 8.300 nan 0.000 0.477 2147 D N 0.914 121.255 120.400 -0.099 0.000 2.342 2147 D HA 0.615 5.255 4.640 -0.001 0.000 0.243 2147 D C -0.929 175.368 176.300 -0.004 0.000 1.019 2147 D CA -0.358 53.563 54.000 -0.132 0.000 0.864 2147 D CB 2.358 43.118 40.800 -0.065 0.000 1.315 2147 D HN 0.710 nan 8.370 nan 0.000 0.468 2148 V N -0.776 119.118 119.914 -0.033 0.000 2.769 2148 V HA 0.784 4.903 4.120 -0.001 0.000 0.312 2148 V C -0.762 175.361 176.094 0.048 0.000 1.061 2148 V CA -0.843 61.490 62.300 0.055 0.000 0.931 2148 V CB 1.742 33.608 31.823 0.071 0.000 1.010 2148 V HN 0.307 nan 8.190 nan 0.000 0.433 2149 Q N 1.061 120.910 119.800 0.082 0.000 2.348 2149 Q HA 0.836 5.175 4.340 -0.001 0.000 0.271 2149 Q C -0.434 175.686 176.000 0.200 0.000 1.067 2149 Q CA -0.299 55.584 55.803 0.132 0.000 0.839 2149 Q CB 2.168 30.974 28.738 0.115 0.000 1.354 2149 Q HN 1.065 nan 8.270 nan 0.000 0.447 2150 T N 0.402 115.094 114.554 0.230 0.000 2.982 2150 T HA 0.431 4.781 4.350 -0.001 0.000 0.321 2150 T C -1.113 173.580 174.700 -0.011 0.000 1.229 2150 T CA -0.742 61.438 62.100 0.133 0.000 1.044 2150 T CB 0.571 69.447 68.868 0.013 0.000 1.184 2150 T HN 0.736 nan 8.240 nan 0.000 0.477 2151 N N 2.608 121.166 118.700 -0.237 0.000 2.321 2151 N HA 0.220 4.959 4.740 -0.001 0.000 0.242 2151 N C -0.534 174.841 175.510 -0.226 0.000 1.141 2151 N CA -0.504 52.284 53.050 -0.438 0.000 0.864 2151 N CB 0.114 38.074 38.487 -0.878 0.000 1.100 2151 N HN 0.470 nan 8.380 nan 0.000 0.510 2152 K N 0.511 120.832 120.400 -0.132 0.000 2.274 2152 K HA 0.325 4.644 4.320 -0.001 0.000 0.262 2152 K C 0.529 177.090 176.600 -0.065 0.000 0.961 2152 K CA -0.689 55.541 56.287 -0.095 0.000 0.833 2152 K CB 2.323 34.779 32.500 -0.072 0.000 1.102 2152 K HN -0.097 nan 8.250 nan 0.000 0.436 2153 K N 1.475 121.840 120.400 -0.057 0.000 2.002 2153 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 2153 K C 0.154 176.745 176.600 -0.015 0.000 1.048 2153 K CA 1.274 57.542 56.287 -0.033 0.000 0.930 2153 K CB 0.156 32.639 32.500 -0.028 0.000 0.714 2153 K HN 0.312 nan 8.250 nan 0.000 0.438 2154 K N 1.624 122.017 120.400 -0.011 0.000 2.339 2154 K HA 0.271 4.590 4.320 -0.001 0.000 0.264 2154 K C -1.030 175.567 176.600 -0.004 0.000 0.986 2154 K CA -0.280 56.010 56.287 0.005 0.000 0.866 2154 K CB 2.118 34.630 32.500 0.020 0.000 1.103 2154 K HN -0.130 nan 8.250 nan 0.000 0.441 2155 V N 2.347 122.259 119.914 -0.004 0.000 2.769 2155 V HA 0.391 4.510 4.120 -0.001 0.000 0.312 2155 V C -0.189 175.899 176.094 -0.009 0.000 1.061 2155 V CA -0.518 61.769 62.300 -0.021 0.000 0.931 2155 V CB 2.136 33.937 31.823 -0.038 0.000 1.010 2155 V HN 0.929 nan 8.190 nan 0.000 0.433 2156 T N 3.554 118.098 114.554 -0.017 0.000 2.913 2156 T HA 0.471 4.820 4.350 -0.001 0.000 0.297 2156 T C 1.289 175.978 174.700 -0.018 0.000 1.029 2156 T CA 0.190 62.291 62.100 0.001 0.000 1.104 2156 T CB 1.417 70.293 68.868 0.013 0.000 0.964 2156 T HN 1.310 nan 8.240 nan 0.000 0.532 2157 A N 1.477 124.281 122.820 -0.027 0.000 1.940 2157 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 2157 A C 2.408 180.008 177.584 0.027 0.000 1.176 2157 A CA 1.986 53.900 52.037 -0.204 0.000 0.631 2157 A CB -1.103 17.812 19.000 -0.142 0.000 0.814 2157 A HN 1.023 nan 8.150 nan 0.000 0.446 2158 Q N -0.359 119.467 119.800 0.044 0.000 2.077 2158 Q HA -0.284 4.055 4.340 -0.001 0.000 0.206 2158 Q C 2.084 178.109 176.000 0.041 0.000 0.989 2158 Q CA 2.188 57.865 55.803 -0.211 0.000 0.853 2158 Q CB -0.243 28.165 28.738 -0.551 0.000 0.907 2158 Q HN 0.800 nan 8.270 nan 0.000 0.418 2159 E N -0.139 120.084 120.200 0.038 0.000 2.077 2159 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 2159 E C 2.110 178.740 176.600 0.050 0.000 0.989 2159 E CA 1.132 57.493 56.400 -0.064 0.000 0.800 2159 E CB -0.096 29.333 29.700 -0.452 0.000 0.746 2159 E HN 0.469 nan 8.360 nan 0.000 0.452 2160 L N 0.798 122.090 121.223 0.115 0.000 2.093 2160 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 2160 L C 2.436 179.549 176.870 0.404 0.000 1.085 2160 L CA 1.145 56.128 54.840 0.238 0.000 0.755 2160 L CB -0.477 41.767 42.059 0.309 0.000 0.904 2160 L HN 0.223 nan 8.230 nan 0.000 0.435 2161 D N -0.310 120.424 120.400 0.557 0.000 2.097 2161 D HA -0.266 4.374 4.640 -0.001 0.000 0.195 2161 D C 2.045 178.679 176.300 0.557 0.000 0.989 2161 D CA 1.329 55.725 54.000 0.660 0.000 0.827 2161 D CB -0.092 41.247 40.800 0.899 0.000 0.966 2161 D HN 0.308 nan 8.370 nan 0.000 0.456 2162 Y N 0.994 121.603 120.300 0.514 0.000 2.114 2162 Y HA -0.153 4.396 4.550 -0.001 0.000 0.284 2162 Y C 2.223 178.402 175.900 0.465 0.000 1.143 2162 Y CA 1.610 60.068 58.100 0.597 0.000 1.135 2162 Y CB -0.508 38.251 38.460 0.498 0.000 0.980 2162 Y HN -0.019 nan 8.280 nan 0.000 0.499 2163 L N -0.682 120.746 121.223 0.342 0.000 2.042 2163 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 2163 L C 2.391 179.406 176.870 0.242 0.000 1.076 2163 L CA 1.962 56.940 54.840 0.230 0.000 0.749 2163 L CB -1.045 41.150 42.059 0.226 0.000 0.893 2163 L HN 0.255 nan 8.230 nan 0.000 0.432 2164 T N -0.679 114.035 114.554 0.267 0.000 2.674 2164 T HA -0.156 4.193 4.350 -0.001 0.000 0.265 2164 T C 2.025 176.884 174.700 0.264 0.000 1.039 2164 T CA 1.216 63.507 62.100 0.318 0.000 1.150 2164 T CB -0.148 68.816 68.868 0.159 0.000 0.864 2164 T HN 0.292 nan 8.240 nan 0.000 0.427 2165 R N -0.163 120.422 120.500 0.142 0.000 2.092 2165 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 2165 R C 2.399 178.729 176.300 0.051 0.000 1.119 2165 R CA 1.312 57.422 56.100 0.016 0.000 0.970 2165 R CB -0.459 29.738 30.300 -0.172 0.000 0.864 2165 R HN 0.476 nan 8.270 nan 0.000 0.440 2166 H N 0.148 119.170 119.070 -0.079 0.000 2.319 2166 H HA -0.203 4.352 4.556 -0.001 0.000 0.299 2166 H C 1.816 177.105 175.328 -0.065 0.000 1.092 2166 H CA 1.891 57.858 56.048 -0.136 0.000 1.302 2166 H CB -0.367 29.146 29.762 -0.415 0.000 1.373 2166 H HN 0.254 nan 8.280 nan 0.000 0.497 2167 Y N 0.205 120.376 120.300 -0.215 0.000 2.181 2167 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 2167 Y C 2.198 177.834 175.900 -0.440 0.000 1.146 2167 Y CA 1.611 59.462 58.100 -0.416 0.000 1.164 2167 Y CB -0.240 37.825 38.460 -0.660 0.000 0.982 2167 Y HN 0.203 nan 8.280 nan 0.000 0.515 2168 L N -1.225 119.936 121.223 -0.103 0.000 2.141 2168 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 2168 L C 2.221 178.974 176.870 -0.194 0.000 1.094 2168 L CA 0.630 55.389 54.840 -0.134 0.000 0.763 2168 L CB -0.455 41.561 42.059 -0.072 0.000 0.908 2168 L HN 0.139 nan 8.230 nan 0.000 0.437 2169 V N -0.538 119.264 119.914 -0.187 0.000 2.379 2169 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 2169 V C 2.413 178.402 176.094 -0.176 0.000 1.044 2169 V CA 1.393 63.618 62.300 -0.126 0.000 1.036 2169 V CB -0.367 31.467 31.823 0.018 0.000 0.664 2169 V HN 0.346 nan 8.190 nan 0.000 0.453 2170 K N 0.152 120.359 120.400 -0.322 0.000 2.243 2170 K HA 0.066 4.385 4.320 -0.001 0.000 0.201 2170 K C 1.464 177.846 176.600 -0.362 0.000 1.051 2170 K CA 0.695 56.776 56.287 -0.343 0.000 0.970 2170 K CB -0.219 32.006 32.500 -0.458 0.000 0.755 2170 K HN 0.444 nan 8.250 nan 0.000 0.465 2171 N N -0.121 118.296 118.700 -0.471 0.000 2.227 2171 N HA 0.026 4.766 4.740 -0.001 0.000 0.196 2171 N C 0.509 175.872 175.510 -0.246 0.000 1.142 2171 N CA 0.216 52.997 53.050 -0.449 0.000 0.887 2171 N CB 0.778 38.766 38.487 -0.832 0.000 1.022 2171 N HN -0.033 nan 8.380 nan 0.000 0.500 2172 K N 0.699 120.999 120.400 -0.167 0.000 2.564 2172 K HA 0.216 4.535 4.320 -0.001 0.000 0.201 2172 K C -0.276 176.344 176.600 0.034 0.000 1.086 2172 K CA -0.157 56.114 56.287 -0.027 0.000 1.062 2172 K CB 1.118 33.639 32.500 0.035 0.000 0.849 2172 K HN -0.019 nan 8.250 nan 0.000 0.529 2173 K N 1.220 121.599 120.400 -0.036 0.000 3.012 2173 K HA -0.206 4.114 4.320 -0.001 0.000 0.259 2173 K C 1.039 177.660 176.600 0.035 0.000 0.989 2173 K CA 0.346 56.624 56.287 -0.014 0.000 0.728 2173 K CB -1.397 31.080 32.500 -0.039 0.000 1.260 2173 K HN 0.061 nan 8.250 nan 0.000 0.480 2174 L N -0.141 121.086 121.223 0.006 0.000 2.043 2174 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 2174 L C 0.480 177.228 176.870 -0.203 0.000 1.075 2174 L CA 1.893 56.676 54.840 -0.094 0.000 0.752 2174 L CB -0.071 41.695 42.059 -0.488 0.000 0.891 2174 L HN 0.289 nan 8.230 nan 0.000 0.432 2175 Y N -0.597 119.762 120.300 0.098 0.000 2.406 2175 Y HA 0.549 5.098 4.550 -0.001 0.000 0.340 2175 Y C 0.157 176.100 175.900 0.072 0.000 0.975 2175 Y CA -1.146 56.998 58.100 0.073 0.000 1.056 2175 Y CB 1.376 39.880 38.460 0.073 0.000 1.210 2175 Y HN 0.030 nan 8.280 nan 0.000 0.448 2176 E N 1.361 121.697 120.200 0.226 0.000 2.355 2176 E HA 0.203 4.552 4.350 -0.001 0.000 0.261 2176 E C -0.110 176.606 176.600 0.193 0.000 0.943 2176 E CA -0.842 55.664 56.400 0.177 0.000 0.806 2176 E CB 1.672 31.442 29.700 0.117 0.000 1.286 2176 E HN 0.597 nan 8.360 nan 0.000 0.424 2177 F N 1.804 121.795 119.950 0.068 0.000 2.069 2177 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 2177 F C 1.858 177.691 175.800 0.055 0.000 1.113 2177 F CA 2.230 60.265 58.000 0.059 0.000 1.214 2177 F CB -0.225 38.798 39.000 0.039 0.000 0.978 2177 F HN 0.453 nan 8.300 nan 0.000 0.474 2178 N N -0.504 118.168 118.700 -0.047 0.000 2.124 2178 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 2178 N C 0.318 175.775 175.510 -0.088 0.000 1.045 2178 N CA 1.497 54.453 53.050 -0.156 0.000 0.846 2178 N CB -0.066 38.419 38.487 -0.004 0.000 1.020 2178 N HN 0.580 nan 8.380 nan 0.000 0.432 2179 N N -2.426 116.277 118.700 0.004 0.000 3.630 2179 N HA 0.324 5.063 4.740 -0.001 0.000 0.345 2179 N C -1.602 173.959 175.510 0.086 0.000 1.621 2179 N CA -0.782 52.296 53.050 0.046 0.000 0.678 2179 N CB 0.915 39.419 38.487 0.029 0.000 2.628 2179 N HN -0.020 nan 8.380 nan 0.000 0.616 2180 S N -0.861 114.890 115.700 0.084 0.000 2.547 2180 S HA 0.517 4.986 4.470 -0.001 0.000 0.281 2180 S C -2.317 172.254 174.600 -0.048 0.000 1.118 2180 S CA -1.598 56.652 58.200 0.084 0.000 0.947 2180 S CB 1.515 64.843 63.200 0.213 0.000 1.053 2180 S HN 0.480 nan 8.310 nan 0.000 0.482 2181 P HA 0.039 nan 4.420 nan 0.000 0.234 2181 P C -0.596 176.363 177.300 -0.569 0.000 1.167 2181 P CA 0.687 63.516 63.100 -0.451 0.000 0.763 2181 P CB -0.266 31.053 31.700 -0.634 0.000 0.835 2182 Y N -0.892 119.421 120.300 0.022 0.000 2.446 2182 Y HA 0.333 4.882 4.550 -0.001 0.000 0.338 2182 Y C 1.792 177.726 175.900 0.056 0.000 1.055 2182 Y CA -0.913 57.205 58.100 0.030 0.000 1.101 2182 Y CB 1.239 39.706 38.460 0.013 0.000 1.221 2182 Y HN -0.298 nan 8.280 nan 0.000 0.460 2183 E N 1.043 121.369 120.200 0.211 0.000 2.075 2183 E HA 0.004 4.354 4.350 -0.001 0.000 0.190 2183 E C 0.250 176.955 176.600 0.175 0.000 0.969 2183 E CA 1.203 57.697 56.400 0.157 0.000 0.815 2183 E CB 0.196 29.967 29.700 0.118 0.000 0.776 2183 E HN 0.694 nan 8.360 nan 0.000 0.457 2184 T N -2.772 111.889 114.554 0.178 0.000 2.901 2184 T HA 0.803 5.153 4.350 -0.001 0.000 0.293 2184 T C -0.082 174.712 174.700 0.157 0.000 1.084 2184 T CA -0.504 61.698 62.100 0.170 0.000 1.008 2184 T CB 1.911 70.863 68.868 0.140 0.000 1.170 2184 T HN 0.207 nan 8.240 nan 0.000 0.509 2185 G N 0.950 109.858 108.800 0.180 0.000 2.716 2185 G HA2 0.580 4.539 3.960 -0.001 0.000 0.299 2185 G HA3 0.580 4.539 3.960 -0.001 0.000 0.299 2185 G C -1.781 173.275 174.900 0.260 0.000 1.450 2185 G CA -0.902 44.275 45.100 0.129 0.000 0.968 2185 G HN 1.282 nan 8.290 nan 0.000 0.566 2186 Y N 0.357 120.694 120.300 0.063 0.000 2.544 2186 Y HA 0.814 5.363 4.550 -0.001 0.000 0.342 2186 Y C -1.179 174.780 175.900 0.097 0.000 1.062 2186 Y CA -1.705 56.475 58.100 0.133 0.000 1.023 2186 Y CB 1.852 40.339 38.460 0.045 0.000 1.308 2186 Y HN 0.635 nan 8.280 nan 0.000 0.457 2187 I N 3.725 124.419 120.570 0.207 0.000 2.377 2187 I HA 0.478 4.647 4.170 -0.001 0.000 0.293 2187 I C -1.145 174.884 176.117 -0.148 0.000 0.987 2187 I CA -0.902 60.331 61.300 -0.111 0.000 1.185 2187 I CB 1.260 39.194 38.000 -0.109 0.000 1.341 2187 I HN 0.847 nan 8.210 nan 0.000 0.455 2188 K N 7.265 127.448 120.400 -0.362 0.000 2.413 2188 K HA 0.441 4.760 4.320 -0.001 0.000 0.257 2188 K C -1.835 174.399 176.600 -0.610 0.000 0.946 2188 K CA -0.520 55.604 56.287 -0.273 0.000 0.823 2188 K CB 1.043 33.562 32.500 0.033 0.000 1.109 2188 K HN 0.424 nan 8.250 nan 0.000 0.427 2189 F N 5.189 124.841 119.950 -0.497 0.000 2.404 2189 F HA 0.421 4.947 4.527 -0.001 0.000 0.354 2189 F C -0.043 175.532 175.800 -0.374 0.000 1.122 2189 F CA -0.781 56.894 58.000 -0.542 0.000 1.080 2189 F CB 0.928 39.342 39.000 -0.977 0.000 1.131 2189 F HN 0.270 nan 8.300 nan 0.000 0.471 2190 I N 2.814 123.361 120.570 -0.037 0.000 2.382 2190 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 2190 I C -0.543 175.606 176.117 0.053 0.000 1.007 2190 I CA -0.304 61.004 61.300 0.014 0.000 1.142 2190 I CB 1.555 39.556 38.000 0.001 0.000 1.289 2190 I HN 0.578 nan 8.210 nan 0.000 0.453 2191 E N 7.753 128.009 120.200 0.093 0.000 2.182 2191 E HA 0.386 4.736 4.350 -0.001 0.000 0.258 2191 E C -0.510 176.138 176.600 0.080 0.000 0.879 2191 E CA -0.404 56.053 56.400 0.095 0.000 0.754 2191 E CB 0.617 30.400 29.700 0.137 0.000 1.162 2191 E HN 0.660 nan 8.360 nan 0.000 0.419 2192 N N 2.278 121.011 118.700 0.055 0.000 2.615 2192 N HA -0.267 4.472 4.740 -0.001 0.000 0.167 2192 N C -0.225 175.314 175.510 0.048 0.000 0.858 2192 N CA 0.926 54.003 53.050 0.046 0.000 0.890 2192 N CB -0.609 37.906 38.487 0.047 0.000 0.837 2192 N HN 0.669 nan 8.380 nan 0.000 0.671 2193 E N 2.279 122.505 120.200 0.044 0.000 1.852 2193 E HA 0.379 4.728 4.350 -0.001 0.000 0.276 2193 E C -0.766 175.870 176.600 0.060 0.000 1.163 2193 E CA 0.104 56.531 56.400 0.044 0.000 1.117 2193 E CB -0.856 28.864 29.700 0.034 0.000 1.124 2193 E HN 0.523 nan 8.360 nan 0.000 0.458 2194 N N 0.995 119.742 118.700 0.078 0.000 4.059 2194 N HA 0.334 5.073 4.740 -0.001 0.000 0.212 2194 N C -2.073 173.525 175.510 0.146 0.000 1.159 2194 N CA 0.152 53.269 53.050 0.112 0.000 0.967 2194 N CB 0.646 39.205 38.487 0.119 0.000 1.589 2194 N HN 0.199 nan 8.380 nan 0.000 0.549 2195 S N 0.327 116.143 115.700 0.195 0.000 2.587 2195 S HA 0.843 5.313 4.470 -0.001 0.000 0.269 2195 S C -1.488 173.309 174.600 0.328 0.000 1.154 2195 S CA -0.970 57.349 58.200 0.198 0.000 0.824 2195 S CB 0.818 64.082 63.200 0.107 0.000 1.118 2195 S HN 0.935 nan 8.310 nan 0.000 0.462 2196 F N -1.682 118.360 119.950 0.154 0.000 2.686 2196 F HA 0.952 5.479 4.527 -0.001 0.000 0.311 2196 F C -1.523 174.376 175.800 0.165 0.000 1.128 2196 F CA -1.110 56.932 58.000 0.070 0.000 0.946 2196 F CB 0.904 39.871 39.000 -0.055 0.000 1.336 2196 F HN 0.950 nan 8.300 nan 0.000 0.457 2197 W N 0.183 121.531 121.300 0.081 0.000 3.062 2197 W HA 0.730 5.389 4.660 -0.001 0.000 0.336 2197 W C -2.717 173.865 176.519 0.105 0.000 1.224 2197 W CA -1.842 55.499 57.345 -0.006 0.000 1.159 2197 W CB 0.923 30.480 29.460 0.161 0.000 1.454 2197 W HN 0.767 nan 8.180 nan 0.000 0.569 2198 Y N 0.769 121.441 120.300 0.620 0.000 2.462 2198 Y HA 0.174 4.723 4.550 -0.001 0.000 0.346 2198 Y C 0.100 176.356 175.900 0.592 0.000 0.976 2198 Y CA -1.151 57.204 58.100 0.425 0.000 1.044 2198 Y CB 2.295 40.989 38.460 0.389 0.000 1.230 2198 Y HN 0.237 nan 8.280 nan 0.000 0.455 2199 D N 3.059 123.842 120.400 0.639 0.000 2.317 2199 D HA 0.150 4.789 4.640 -0.001 0.000 0.252 2199 D C 0.280 176.896 176.300 0.526 0.000 1.174 2199 D CA 0.096 54.410 54.000 0.524 0.000 0.866 2199 D CB 1.247 42.213 40.800 0.276 0.000 1.127 2199 D HN 0.631 nan 8.370 nan 0.000 0.467 2200 M N 2.427 122.296 119.600 0.448 0.000 2.541 2200 M HA 0.064 4.544 4.480 -0.001 0.000 0.252 2200 M C 0.346 176.845 176.300 0.330 0.000 1.125 2200 M CA 0.370 55.920 55.300 0.417 0.000 1.091 2200 M CB 0.201 32.976 32.600 0.292 0.000 1.420 2200 M HN 0.200 nan 8.290 nan 0.000 0.486 2201 M N 1.668 121.445 119.600 0.294 0.000 2.478 2201 M HA 0.437 4.916 4.480 -0.001 0.000 0.327 2201 M C -2.308 174.044 176.300 0.086 0.000 1.187 2201 M CA -2.766 52.631 55.300 0.161 0.000 1.022 2201 M CB 0.414 33.148 32.600 0.222 0.000 1.629 2201 M HN -0.213 nan 8.290 nan 0.000 0.461 2202 P HA 0.238 nan 4.420 nan 0.000 0.274 2202 P C -0.861 176.235 177.300 -0.340 0.000 1.237 2202 P CA -0.370 62.471 63.100 -0.431 0.000 0.793 2202 P CB 0.396 31.351 31.700 -1.242 0.000 0.977 2203 A N 3.456 126.051 122.820 -0.374 0.000 2.425 2203 A HA 0.372 4.691 4.320 -0.001 0.000 0.242 2203 A C -1.814 175.653 177.584 -0.194 0.000 1.077 2203 A CA -1.148 50.495 52.037 -0.655 0.000 0.781 2203 A CB -1.402 17.420 19.000 -0.296 0.000 1.020 2203 A HN 0.472 nan 8.150 nan 0.000 0.494 2204 P HA 0.409 nan 4.420 nan 0.000 0.268 2204 P C 0.387 177.774 177.300 0.145 0.000 1.208 2204 P CA 1.141 64.287 63.100 0.077 0.000 0.777 2204 P CB 0.714 32.447 31.700 0.056 0.000 0.875 2205 G N 2.076 110.982 108.800 0.177 0.000 2.347 2205 G HA2 0.019 3.978 3.960 -0.001 0.000 0.341 2205 G HA3 0.019 3.978 3.960 -0.001 0.000 0.341 2205 G C -0.489 174.451 174.900 0.067 0.000 1.287 2205 G CA 0.036 45.214 45.100 0.131 0.000 0.984 2205 G HN 0.533 nan 8.290 nan 0.000 0.526 2206 D N -0.586 119.820 120.400 0.011 0.000 2.340 2206 D HA 0.246 4.885 4.640 -0.001 0.000 0.217 2206 D C 0.613 176.906 176.300 -0.012 0.000 1.081 2206 D CA 0.241 54.173 54.000 -0.114 0.000 0.842 2206 D CB 0.618 41.371 40.800 -0.077 0.000 0.934 2206 D HN 0.493 nan 8.370 nan 0.000 0.511 2207 K N 0.418 120.954 120.400 0.225 0.000 2.501 2207 K HA 0.331 4.651 4.320 -0.001 0.000 0.252 2207 K C -2.099 174.815 176.600 0.522 0.000 0.934 2207 K CA -0.815 55.667 56.287 0.324 0.000 0.797 2207 K CB 1.658 34.263 32.500 0.175 0.000 1.270 2207 K HN -0.051 nan 8.250 nan 0.000 0.431 2208 F N 3.696 123.819 119.950 0.288 0.000 2.426 2208 F HA 0.310 4.836 4.527 -0.001 0.000 0.348 2208 F C -0.358 175.480 175.800 0.062 0.000 1.124 2208 F CA -1.313 56.711 58.000 0.040 0.000 1.008 2208 F CB 1.157 40.059 39.000 -0.164 0.000 1.139 2208 F HN 0.466 nan 8.300 nan 0.000 0.452 2209 D N 5.792 125.847 120.400 -0.575 0.000 2.479 2209 D HA 0.127 4.767 4.640 -0.001 0.000 0.218 2209 D C 0.769 176.572 176.300 -0.828 0.000 1.131 2209 D CA 0.161 53.884 54.000 -0.462 0.000 0.916 2209 D CB 0.921 41.585 40.800 -0.227 0.000 1.022 2209 D HN 0.774 nan 8.370 nan 0.000 0.515 2210 Q N 1.302 120.663 119.800 -0.731 0.000 2.061 2210 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 2210 Q C 1.847 177.609 176.000 -0.397 0.000 0.984 2210 Q CA 1.425 56.919 55.803 -0.514 0.000 0.846 2210 Q CB -0.095 28.593 28.738 -0.083 0.000 0.902 2210 Q HN 0.416 nan 8.270 nan 0.000 0.421 2211 S N 0.820 116.160 115.700 -0.601 0.000 2.359 2211 S HA -0.244 4.226 4.470 -0.001 0.000 0.224 2211 S C 1.961 176.366 174.600 -0.325 0.000 1.035 2211 S CA 1.709 59.454 58.200 -0.759 0.000 1.018 2211 S CB -0.142 62.626 63.200 -0.720 0.000 0.876 2211 S HN 0.318 nan 8.310 nan 0.000 0.448 2212 K N -1.070 119.163 120.400 -0.278 0.000 2.097 2212 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 2212 K C 2.096 178.550 176.600 -0.243 0.000 1.049 2212 K CA 1.567 57.717 56.287 -0.229 0.000 0.933 2212 K CB -0.451 31.953 32.500 -0.160 0.000 0.717 2212 K HN 0.563 nan 8.250 nan 0.000 0.442 2213 Y N 1.510 121.612 120.300 -0.330 0.000 2.133 2213 Y HA -0.148 4.401 4.550 -0.001 0.000 0.287 2213 Y C 1.736 177.481 175.900 -0.259 0.000 1.134 2213 Y CA 1.553 59.529 58.100 -0.207 0.000 1.133 2213 Y CB -0.218 38.201 38.460 -0.070 0.000 0.987 2213 Y HN -0.012 nan 8.280 nan 0.000 0.502 2214 L N -0.082 121.011 121.223 -0.216 0.000 2.275 2214 L HA -0.227 4.112 4.340 -0.001 0.000 0.215 2214 L C 2.583 179.100 176.870 -0.588 0.000 1.119 2214 L CA 1.235 55.954 54.840 -0.202 0.000 0.790 2214 L CB -0.513 41.731 42.059 0.307 0.000 0.919 2214 L HN 0.382 nan 8.230 nan 0.000 0.443 2215 M N 0.518 119.511 119.600 -1.012 0.000 2.267 2215 M HA -0.257 4.222 4.480 -0.001 0.000 0.263 2215 M C 2.335 178.168 176.300 -0.779 0.000 1.063 2215 M CA 1.607 56.025 55.300 -1.471 0.000 1.090 2215 M CB -0.070 31.955 32.600 -0.959 0.000 1.392 2215 M HN 0.383 nan 8.290 nan 0.000 0.422 2216 M N -1.589 117.583 119.600 -0.713 0.000 2.435 2216 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 2216 M C 0.461 176.471 176.300 -0.484 0.000 1.065 2216 M CA 1.588 56.515 55.300 -0.622 0.000 1.076 2216 M CB -0.805 31.302 32.600 -0.822 0.000 1.403 2216 M HN 0.144 nan 8.290 nan 0.000 0.454 2217 Y N 1.735 121.862 120.300 -0.288 0.000 2.466 2217 Y HA 0.088 4.637 4.550 -0.001 0.000 0.272 2217 Y C 2.075 177.979 175.900 0.007 0.000 1.169 2217 Y CA 0.105 58.142 58.100 -0.105 0.000 1.285 2217 Y CB -1.017 37.444 38.460 0.002 0.000 1.078 2217 Y HN 0.565 nan 8.280 nan 0.000 0.523 2218 N N 0.590 119.347 118.700 0.095 0.000 2.585 2218 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 2218 N C 0.652 176.281 175.510 0.198 0.000 1.102 2218 N CA 1.427 54.589 53.050 0.186 0.000 0.920 2218 N CB -0.391 38.180 38.487 0.141 0.000 0.963 2218 N HN 0.448 nan 8.380 nan 0.000 0.447 2219 D N -0.876 119.601 120.400 0.128 0.000 2.347 2219 D HA -0.077 4.563 4.640 -0.001 0.000 0.213 2219 D C 0.165 176.572 176.300 0.180 0.000 0.985 2219 D CA -0.058 54.014 54.000 0.119 0.000 0.879 2219 D CB -0.842 39.975 40.800 0.028 0.000 0.919 2219 D HN 0.160 nan 8.370 nan 0.000 0.526 2220 N N 0.050 118.883 118.700 0.221 0.000 2.754 2220 N HA -0.221 4.518 4.740 -0.001 0.000 0.248 2220 N C -0.718 174.876 175.510 0.141 0.000 1.093 2220 N CA 0.605 53.796 53.050 0.235 0.000 0.699 2220 N CB -1.343 37.381 38.487 0.396 0.000 1.016 2220 N HN 0.438 nan 8.380 nan 0.000 0.552 2221 K N 0.415 120.867 120.400 0.086 0.000 2.451 2221 K HA 0.185 4.505 4.320 -0.001 0.000 0.280 2221 K C 0.095 176.702 176.600 0.012 0.000 1.020 2221 K CA 0.452 56.736 56.287 -0.005 0.000 1.008 2221 K CB 0.371 32.793 32.500 -0.130 0.000 0.917 2221 K HN 0.260 nan 8.250 nan 0.000 0.478 2222 M N 3.600 123.201 119.600 0.003 0.000 2.662 2222 M HA 0.425 4.904 4.480 -0.001 0.000 0.310 2222 M C -0.943 175.377 176.300 0.034 0.000 1.204 2222 M CA -1.228 54.086 55.300 0.023 0.000 0.891 2222 M CB 2.164 34.788 32.600 0.040 0.000 1.732 2222 M HN 0.406 nan 8.290 nan 0.000 0.467 2223 V N -2.622 117.321 119.914 0.048 0.000 3.078 2223 V HA 0.570 4.689 4.120 -0.001 0.000 0.311 2223 V C -1.184 174.940 176.094 0.050 0.000 1.138 2223 V CA -0.871 61.474 62.300 0.075 0.000 1.007 2223 V CB 2.002 33.894 31.823 0.114 0.000 1.045 2223 V HN 0.819 nan 8.190 nan 0.000 0.432 2224 D N 2.217 122.648 120.400 0.051 0.000 2.339 2224 D HA 0.181 4.821 4.640 -0.001 0.000 0.256 2224 D C 1.500 177.819 176.300 0.033 0.000 1.214 2224 D CA 0.809 54.829 54.000 0.034 0.000 0.877 2224 D CB 1.875 42.694 40.800 0.032 0.000 1.111 2224 D HN 0.925 nan 8.370 nan 0.000 0.478 2225 S N 3.391 119.103 115.700 0.020 0.000 2.465 2225 S HA -0.241 4.228 4.470 -0.001 0.000 0.241 2225 S C 1.448 176.058 174.600 0.017 0.000 1.000 2225 S CA 1.006 59.217 58.200 0.018 0.000 0.964 2225 S CB -0.208 62.994 63.200 0.004 0.000 0.763 2225 S HN 0.693 nan 8.310 nan 0.000 0.512 2226 K N 0.495 120.904 120.400 0.015 0.000 2.352 2226 K HA 0.176 4.495 4.320 -0.001 0.000 0.194 2226 K C 0.244 176.853 176.600 0.016 0.000 1.038 2226 K CA 0.597 56.892 56.287 0.012 0.000 1.023 2226 K CB 0.137 32.642 32.500 0.008 0.000 0.840 2226 K HN 0.205 nan 8.250 nan 0.000 0.519 2227 D N 1.748 122.163 120.400 0.024 0.000 2.559 2227 D HA 0.096 4.736 4.640 -0.001 0.000 0.234 2227 D C -0.835 175.489 176.300 0.039 0.000 1.226 2227 D CA -0.003 54.015 54.000 0.029 0.000 0.830 2227 D CB 1.317 42.137 40.800 0.032 0.000 1.028 2227 D HN 0.004 nan 8.370 nan 0.000 0.492 2228 V N 1.092 121.029 119.914 0.038 0.000 2.876 2228 V HA 0.446 4.566 4.120 -0.001 0.000 0.312 2228 V C -1.357 174.749 176.094 0.021 0.000 1.085 2228 V CA -0.696 61.635 62.300 0.051 0.000 0.945 2228 V CB 2.672 34.550 31.823 0.092 0.000 1.017 2228 V HN 0.053 nan 8.190 nan 0.000 0.428 2229 K N 5.768 126.171 120.400 0.005 0.000 2.435 2229 K HA 0.740 5.059 4.320 -0.001 0.000 0.251 2229 K C -1.582 174.964 176.600 -0.090 0.000 0.954 2229 K CA -0.885 55.372 56.287 -0.049 0.000 0.820 2229 K CB 2.726 35.196 32.500 -0.051 0.000 1.292 2229 K HN 0.551 nan 8.250 nan 0.000 0.436 2230 I N 1.096 121.562 120.570 -0.175 0.000 2.603 2230 I HA 0.314 4.483 4.170 -0.001 0.000 0.300 2230 I C -0.701 175.232 176.117 -0.307 0.000 1.017 2230 I CA -0.891 60.232 61.300 -0.296 0.000 1.098 2230 I CB 2.250 40.042 38.000 -0.346 0.000 1.279 2230 I HN 0.643 nan 8.210 nan 0.000 0.437 2231 E N 4.601 124.595 120.200 -0.345 0.000 2.263 2231 E HA 0.474 4.823 4.350 -0.001 0.000 0.268 2231 E C -1.547 174.780 176.600 -0.455 0.000 0.884 2231 E CA -0.671 55.534 56.400 -0.325 0.000 0.766 2231 E CB 3.201 32.770 29.700 -0.218 0.000 1.196 2231 E HN 0.179 nan 8.360 nan 0.000 0.416 2232 V N 3.520 123.149 119.914 -0.475 0.000 2.378 2232 V HA 0.273 4.392 4.120 -0.001 0.000 0.288 2232 V C -1.208 174.558 176.094 -0.547 0.000 1.016 2232 V CA -0.727 61.301 62.300 -0.454 0.000 0.840 2232 V CB 0.395 32.032 31.823 -0.309 0.000 0.994 2232 V HN 0.594 nan 8.190 nan 0.000 0.431 2233 Y N 5.635 125.617 120.300 -0.529 0.000 2.385 2233 Y HA 0.635 5.184 4.550 -0.001 0.000 0.341 2233 Y C 0.098 175.811 175.900 -0.312 0.000 0.965 2233 Y CA -0.422 57.409 58.100 -0.448 0.000 1.180 2233 Y CB 1.170 39.145 38.460 -0.809 0.000 1.139 2233 Y HN 0.445 nan 8.280 nan 0.000 0.502 2234 L N 3.294 124.458 121.223 -0.098 0.000 2.334 2234 L HA 0.782 5.121 4.340 -0.001 0.000 0.273 2234 L C -0.099 176.787 176.870 0.027 0.000 1.013 2234 L CA -0.936 53.815 54.840 -0.149 0.000 0.816 2234 L CB 2.299 44.037 42.059 -0.536 0.000 1.278 2234 L HN 0.556 nan 8.230 nan 0.000 0.431 2235 T N -2.419 112.202 114.554 0.112 0.000 2.893 2235 T HA 0.554 4.903 4.350 -0.001 0.000 0.293 2235 T C -0.239 174.603 174.700 0.236 0.000 1.027 2235 T CA -0.746 61.448 62.100 0.156 0.000 0.988 2235 T CB 1.731 70.669 68.868 0.118 0.000 1.043 2235 T HN 0.650 nan 8.240 nan 0.000 0.461 2236 T N 0.452 115.121 114.554 0.192 0.000 2.922 2236 T HA 0.496 4.845 4.350 -0.001 0.000 0.285 2236 T C -0.194 174.554 174.700 0.081 0.000 1.005 2236 T CA -1.060 61.125 62.100 0.141 0.000 1.061 2236 T CB 0.526 69.444 68.868 0.084 0.000 1.007 2236 T HN 0.699 nan 8.240 nan 0.000 0.502 2237 K N 2.044 122.469 120.400 0.042 0.000 2.276 2237 K HA 0.627 4.946 4.320 -0.001 0.000 0.285 2237 K C 0.306 176.917 176.600 0.017 0.000 1.062 2237 K CA -0.548 55.759 56.287 0.033 0.000 0.918 2237 K CB 0.715 33.227 32.500 0.021 0.000 1.055 2237 K HN 0.923 nan 8.250 nan 0.000 0.477 2238 K N 0.000 120.414 120.400 0.023 0.000 2.780 2238 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 2238 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2238 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2238 K HN 0.000 nan 8.250 nan 0.000 0.543