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 1hkn_1_B DATA FIRST_RESID 2010 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 2010 K HA 0.000 nan 4.320 nan 0.000 0.191 2010 K C 0.000 176.607 176.600 0.012 0.000 0.988 2010 K CA 0.000 56.295 56.287 0.014 0.000 0.838 2010 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2011 P HA 0.188 nan 4.420 nan 0.000 0.277 2011 P C -1.353 175.947 177.300 0.001 0.000 1.276 2011 P CA -0.175 62.921 63.100 -0.006 0.000 0.788 2011 P CB 0.701 32.388 31.700 -0.022 0.000 1.114 2012 K N -1.283 119.117 120.400 -0.000 0.000 2.685 2012 K HA 0.478 4.798 4.320 0.000 0.000 0.290 2012 K C -1.484 175.132 176.600 0.026 0.000 1.018 2012 K CA -0.992 55.306 56.287 0.017 0.000 0.860 2012 K CB 0.373 32.896 32.500 0.037 0.000 1.498 2012 K HN 0.229 nan 8.250 nan 0.000 0.390 2013 L N 1.299 122.564 121.223 0.069 0.000 2.334 2013 L HA 0.570 4.910 4.340 0.000 0.000 0.270 2013 L C -0.524 176.475 176.870 0.215 0.000 1.018 2013 L CA -1.300 53.627 54.840 0.146 0.000 0.811 2013 L CB 1.291 43.466 42.059 0.194 0.000 1.271 2013 L HN 0.438 nan 8.230 nan 0.000 0.443 2014 L N 2.168 123.549 121.223 0.264 0.000 2.345 2014 L HA 0.354 4.694 4.340 0.000 0.000 0.274 2014 L C -1.195 175.939 176.870 0.440 0.000 0.999 2014 L CA -0.541 54.464 54.840 0.274 0.000 0.849 2014 L CB 1.380 43.451 42.059 0.019 0.000 1.220 2014 L HN 0.437 nan 8.230 nan 0.000 0.422 2015 Y N 3.782 124.218 120.300 0.226 0.000 2.341 2015 Y HA 0.277 4.827 4.550 0.000 0.000 0.340 2015 Y C -0.086 175.846 175.900 0.054 0.000 0.997 2015 Y CA -0.597 57.494 58.100 -0.015 0.000 1.149 2015 Y CB 1.228 39.590 38.460 -0.164 0.000 1.171 2015 Y HN 0.597 nan 8.280 nan 0.000 0.494 2016 C N 7.046 126.021 119.300 -0.541 0.000 2.281 2016 C HA 0.268 4.728 4.460 0.000 0.000 0.336 2016 C C 1.532 176.033 174.990 -0.815 0.000 1.217 2016 C CA 0.233 58.822 59.018 -0.716 0.000 1.730 2016 C CB -1.414 25.922 27.740 -0.673 0.000 2.338 2016 C HN 1.056 nan 8.230 nan 0.000 0.521 2017 S N 4.310 119.701 115.700 -0.515 0.000 2.442 2017 S HA -0.183 4.287 4.470 0.000 0.000 0.236 2017 S C 1.694 176.100 174.600 -0.322 0.000 1.007 2017 S CA 1.630 59.610 58.200 -0.365 0.000 0.965 2017 S CB -0.465 62.573 63.200 -0.270 0.000 0.773 2017 S HN 0.883 nan 8.310 nan 0.000 0.504 2018 N N 2.698 121.192 118.700 -0.343 0.000 2.036 2018 N HA -0.052 4.688 4.740 0.000 0.000 0.195 2018 N C 1.536 176.955 175.510 -0.152 0.000 1.037 2018 N CA 2.055 54.960 53.050 -0.242 0.000 0.855 2018 N CB -0.914 37.420 38.487 -0.255 0.000 1.033 2018 N HN 0.541 nan 8.380 nan 0.000 0.423 2019 G N -3.036 105.705 108.800 -0.098 0.000 3.274 2019 G HA2 0.361 4.321 3.960 0.000 0.000 0.250 2019 G HA3 0.361 4.321 3.960 0.000 0.000 0.250 2019 G C 0.506 175.356 174.900 -0.083 0.000 1.024 2019 G CA 0.265 45.400 45.100 0.058 0.000 0.840 2019 G HN 0.633 nan 8.290 nan 0.000 0.522 2020 G N 0.283 108.910 108.800 -0.288 0.000 2.212 2020 G HA2 -0.211 3.749 3.960 0.000 0.000 0.255 2020 G HA3 -0.211 3.749 3.960 0.000 0.000 0.255 2020 G C -0.235 174.346 174.900 -0.531 0.000 1.062 2020 G CA 0.068 44.885 45.100 -0.471 0.000 0.815 2020 G HN 0.708 nan 8.290 nan 0.000 0.497 2021 H N -1.266 117.530 119.070 -0.457 0.000 2.499 2021 H HA 0.672 5.228 4.556 0.000 0.000 0.340 2021 H C -0.052 175.114 175.328 -0.270 0.000 1.148 2021 H CA -0.798 55.105 56.048 -0.241 0.000 1.215 2021 H CB 0.829 30.539 29.762 -0.086 0.000 1.529 2021 H HN 0.137 nan 8.280 nan 0.000 0.510 2022 F N 1.735 121.822 119.950 0.229 0.000 2.410 2022 F HA 0.129 4.656 4.527 0.000 0.000 0.348 2022 F C 0.254 176.162 175.800 0.179 0.000 1.106 2022 F CA -0.827 57.303 58.000 0.217 0.000 1.163 2022 F CB 0.537 39.642 39.000 0.174 0.000 1.129 2022 F HN 0.301 nan 8.300 nan 0.000 0.516 2023 L N 4.926 126.339 121.223 0.316 0.000 2.540 2023 L HA 0.175 4.515 4.340 0.000 0.000 0.276 2023 L C -0.014 176.930 176.870 0.123 0.000 1.212 2023 L CA 0.462 55.401 54.840 0.165 0.000 0.893 2023 L CB 0.031 42.072 42.059 -0.031 0.000 1.138 2023 L HN 0.720 nan 8.230 nan 0.000 0.491 2024 R N 5.386 125.938 120.500 0.087 0.000 2.574 2024 R HA 0.574 4.914 4.340 0.000 0.000 0.288 2024 R C -1.521 174.798 176.300 0.033 0.000 1.004 2024 R CA -0.654 55.494 56.100 0.080 0.000 0.895 2024 R CB 1.072 31.443 30.300 0.117 0.000 1.191 2024 R HN 0.737 nan 8.270 nan 0.000 0.444 2025 I N 6.523 127.110 120.570 0.029 0.000 2.371 2025 I HA 0.224 4.395 4.170 0.000 0.000 0.282 2025 I C 0.049 176.143 176.117 -0.039 0.000 1.031 2025 I CA -0.651 60.647 61.300 -0.003 0.000 1.180 2025 I CB 1.265 39.258 38.000 -0.012 0.000 1.336 2025 I HN 0.463 nan 8.210 nan 0.000 0.467 2026 L N 7.960 129.124 121.223 -0.098 0.000 2.473 2026 L HA 0.171 4.511 4.340 0.000 0.000 0.268 2026 L C -0.807 175.917 176.870 -0.243 0.000 1.215 2026 L CA -1.179 53.504 54.840 -0.262 0.000 0.823 2026 L CB 0.328 42.287 42.059 -0.166 0.000 1.099 2026 L HN 0.367 nan 8.230 nan 0.000 0.483 2027 P HA -0.196 nan 4.420 nan 0.000 0.216 2027 P C 0.545 177.808 177.300 -0.062 0.000 1.150 2027 P CA 1.380 64.388 63.100 -0.153 0.000 0.837 2027 P CB -0.090 31.533 31.700 -0.128 0.000 0.786 2028 D N -1.170 119.192 120.400 -0.063 0.000 2.352 2028 D HA 0.056 4.696 4.640 0.000 0.000 0.232 2028 D C 1.451 177.757 176.300 0.010 0.000 1.055 2028 D CA 0.676 54.665 54.000 -0.019 0.000 0.891 2028 D CB -1.040 39.748 40.800 -0.020 0.000 0.897 2028 D HN 0.314 nan 8.370 nan 0.000 0.529 2029 G N -0.911 107.898 108.800 0.016 0.000 2.175 2029 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 2029 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 2029 G C 0.431 175.377 174.900 0.076 0.000 0.982 2029 G CA 0.295 45.438 45.100 0.071 0.000 0.641 2029 G HN 0.481 nan 8.290 nan 0.000 0.527 2030 T N 0.767 115.339 114.554 0.030 0.000 2.907 2030 T HA 0.500 4.850 4.350 0.000 0.000 0.298 2030 T C 0.272 174.983 174.700 0.018 0.000 1.017 2030 T CA 0.140 62.257 62.100 0.029 0.000 1.118 2030 T CB 2.218 71.089 68.868 0.005 0.000 0.948 2030 T HN 0.485 nan 8.240 nan 0.000 0.531 2031 V N 4.890 124.820 119.914 0.027 0.000 2.448 2031 V HA 0.563 4.683 4.120 0.000 0.000 0.295 2031 V C -0.317 175.781 176.094 0.007 0.000 1.025 2031 V CA -0.696 61.610 62.300 0.010 0.000 0.859 2031 V CB 1.624 33.450 31.823 0.005 0.000 0.988 2031 V HN 1.089 nan 8.190 nan 0.000 0.431 2032 D N 3.296 123.702 120.400 0.009 0.000 3.057 2032 D HA 0.634 5.274 4.640 0.000 0.000 0.328 2032 D C -0.220 176.099 176.300 0.033 0.000 1.317 2032 D CA -0.264 53.738 54.000 0.004 0.000 0.973 2032 D CB 1.557 42.355 40.800 -0.004 0.000 1.424 2032 D HN 0.692 nan 8.370 nan 0.000 0.569 2033 G N -1.720 107.091 108.800 0.019 0.000 2.563 2033 G HA2 0.553 4.513 3.960 0.000 0.000 0.302 2033 G HA3 0.553 4.513 3.960 0.000 0.000 0.302 2033 G C -1.398 173.645 174.900 0.238 0.000 1.301 2033 G CA -0.521 44.649 45.100 0.116 0.000 0.965 2033 G HN 0.537 nan 8.290 nan 0.000 0.480 2034 T N -0.696 114.066 114.554 0.346 0.000 2.909 2034 T HA 0.417 4.767 4.350 0.000 0.000 0.299 2034 T C 0.738 175.645 174.700 0.346 0.000 1.073 2034 T CA -0.682 61.622 62.100 0.340 0.000 0.999 2034 T CB 1.549 70.557 68.868 0.233 0.000 1.098 2034 T HN 0.408 nan 8.240 nan 0.000 0.477 2035 R N 1.352 121.967 120.500 0.191 0.000 2.297 2035 R HA 0.107 4.447 4.340 0.000 0.000 0.197 2035 R C -0.135 176.339 176.300 0.290 0.000 0.943 2035 R CA -0.075 56.121 56.100 0.159 0.000 1.038 2035 R CB 0.106 30.375 30.300 -0.051 0.000 0.957 2035 R HN 0.514 nan 8.270 nan 0.000 0.484 2036 D N 1.667 122.193 120.400 0.211 0.000 2.359 2036 D HA -0.010 4.630 4.640 0.000 0.000 0.250 2036 D C 0.895 177.214 176.300 0.032 0.000 1.264 2036 D CA 0.039 54.108 54.000 0.116 0.000 0.911 2036 D CB 0.599 41.446 40.800 0.078 0.000 1.056 2036 D HN -0.088 nan 8.370 nan 0.000 0.499 2037 R N 2.352 122.813 120.500 -0.065 0.000 2.285 2037 R HA -0.049 4.291 4.340 0.000 0.000 0.213 2037 R C 0.858 177.019 176.300 -0.232 0.000 1.068 2037 R CA 0.550 56.432 56.100 -0.362 0.000 1.004 2037 R CB 0.270 30.369 30.300 -0.335 0.000 0.873 2037 R HN 0.284 nan 8.270 nan 0.000 0.467 2038 S N 0.277 115.910 115.700 -0.112 0.000 2.528 2038 S HA -0.033 4.437 4.470 0.000 0.000 0.219 2038 S C 0.273 174.828 174.600 -0.075 0.000 0.985 2038 S CA -0.158 57.991 58.200 -0.086 0.000 0.914 2038 S CB -0.009 63.162 63.200 -0.047 0.000 0.776 2038 S HN 0.338 nan 8.310 nan 0.000 0.526 2039 D N 1.846 122.213 120.400 -0.055 0.000 2.533 2039 D HA -0.040 4.600 4.640 0.000 0.000 0.236 2039 D C 0.716 176.967 176.300 -0.082 0.000 1.137 2039 D CA 0.313 54.302 54.000 -0.020 0.000 0.867 2039 D CB 0.660 41.487 40.800 0.046 0.000 1.170 2039 D HN 0.161 nan 8.370 nan 0.000 0.474 2040 Q N 2.472 122.183 119.800 -0.149 0.000 2.378 2040 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 2040 Q C 0.690 176.463 176.000 -0.378 0.000 0.954 2040 Q CA 0.934 56.560 55.803 -0.295 0.000 0.901 2040 Q CB -0.092 28.401 28.738 -0.408 0.000 0.981 2040 Q HN 0.605 nan 8.270 nan 0.000 0.483 2041 H N 0.061 119.118 119.070 -0.023 0.000 2.537 2041 H HA 0.180 4.736 4.556 0.000 0.000 0.295 2041 H C 1.516 176.835 175.328 -0.016 0.000 1.054 2041 H CA -0.018 56.018 56.048 -0.020 0.000 1.156 2041 H CB -0.088 29.670 29.762 -0.007 0.000 1.468 2041 H HN 0.234 nan 8.280 nan 0.000 0.551 2042 I N -2.773 117.817 120.570 0.034 0.000 4.018 2042 I HA 0.167 4.337 4.170 0.000 0.000 0.337 2042 I C -0.054 176.057 176.117 -0.011 0.000 1.327 2042 I CA -0.262 61.060 61.300 0.036 0.000 1.100 2042 I CB 0.399 38.422 38.000 0.039 0.000 1.025 2042 I HN -0.074 nan 8.210 nan 0.000 0.396 2043 Q N 3.523 123.295 119.800 -0.047 0.000 2.348 2043 Q HA 0.453 4.793 4.340 0.000 0.000 0.251 2043 Q C -0.733 175.237 176.000 -0.051 0.000 1.113 2043 Q CA 0.351 56.119 55.803 -0.058 0.000 0.902 2043 Q CB 1.634 30.326 28.738 -0.078 0.000 1.333 2043 Q HN 0.511 nan 8.270 nan 0.000 0.457 2044 L N 1.995 123.192 121.223 -0.043 0.000 2.325 2044 L HA 0.409 4.749 4.340 0.000 0.000 0.278 2044 L C 0.034 176.876 176.870 -0.047 0.000 1.023 2044 L CA -0.965 53.840 54.840 -0.060 0.000 0.811 2044 L CB 1.465 43.477 42.059 -0.077 0.000 1.249 2044 L HN 0.352 nan 8.230 nan 0.000 0.431 2045 Q N 2.628 122.394 119.800 -0.056 0.000 2.368 2045 Q HA 0.510 4.850 4.340 0.000 0.000 0.263 2045 Q C -1.531 174.477 176.000 0.013 0.000 1.009 2045 Q CA -0.363 55.426 55.803 -0.024 0.000 0.818 2045 Q CB 1.418 30.132 28.738 -0.039 0.000 1.239 2045 Q HN 0.416 nan 8.270 nan 0.000 0.464 2046 L N 2.817 124.066 121.223 0.043 0.000 2.289 2046 L HA 0.639 4.979 4.340 0.000 0.000 0.285 2046 L C -0.317 176.629 176.870 0.127 0.000 1.049 2046 L CA 0.103 54.998 54.840 0.092 0.000 0.804 2046 L CB 1.678 43.789 42.059 0.087 0.000 1.195 2046 L HN 0.784 nan 8.230 nan 0.000 0.428 2047 S N 1.868 117.685 115.700 0.194 0.000 2.526 2047 S HA 0.923 5.393 4.470 0.000 0.000 0.293 2047 S C -0.625 174.109 174.600 0.222 0.000 1.092 2047 S CA -0.771 57.550 58.200 0.200 0.000 0.980 2047 S CB 1.899 65.238 63.200 0.231 0.000 1.048 2047 S HN 0.740 nan 8.310 nan 0.000 0.483 2048 A N 1.763 124.680 122.820 0.161 0.000 2.274 2048 A HA 0.621 4.941 4.320 0.000 0.000 0.309 2048 A C 0.822 178.482 177.584 0.127 0.000 1.226 2048 A CA -0.564 51.547 52.037 0.122 0.000 0.853 2048 A CB 0.707 19.758 19.000 0.086 0.000 1.146 2048 A HN 1.014 nan 8.150 nan 0.000 0.518 2049 E N 2.290 122.544 120.200 0.089 0.000 2.004 2049 E HA 0.009 4.359 4.350 0.000 0.000 0.192 2049 E C 0.647 177.278 176.600 0.051 0.000 0.987 2049 E CA 1.901 58.361 56.400 0.098 0.000 0.822 2049 E CB 0.063 29.758 29.700 -0.008 0.000 0.779 2049 E HN 0.618 nan 8.360 nan 0.000 0.458 2050 S N -1.088 114.620 115.700 0.013 0.000 2.759 2050 S HA 0.470 4.940 4.470 0.000 0.000 0.310 2050 S C -0.998 173.610 174.600 0.013 0.000 1.123 2050 S CA -0.782 57.424 58.200 0.011 0.000 0.959 2050 S CB 1.739 64.935 63.200 -0.006 0.000 1.172 2050 S HN 0.111 nan 8.310 nan 0.000 0.539 2051 V N 1.968 121.889 119.914 0.012 0.000 2.540 2051 V HA 0.362 4.482 4.120 0.000 0.000 0.297 2051 V C 1.474 177.573 176.094 0.009 0.000 1.024 2051 V CA 1.261 63.570 62.300 0.015 0.000 1.105 2051 V CB -0.357 31.473 31.823 0.011 0.000 0.938 2051 V HN 1.292 nan 8.190 nan 0.000 0.482 2052 G N 3.667 112.479 108.800 0.019 0.000 2.184 2052 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 2052 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 2052 G C 0.009 174.919 174.900 0.017 0.000 0.975 2052 G CA 0.272 45.381 45.100 0.016 0.000 0.642 2052 G HN 0.716 nan 8.290 nan 0.000 0.536 2053 E N -0.139 120.064 120.200 0.006 0.000 2.171 2053 E HA 0.596 4.946 4.350 0.000 0.000 0.271 2053 E C -0.008 176.581 176.600 -0.018 0.000 0.916 2053 E CA -0.456 55.928 56.400 -0.026 0.000 0.774 2053 E CB 2.726 32.376 29.700 -0.083 0.000 1.128 2053 E HN 0.811 nan 8.360 nan 0.000 0.403 2054 V N -0.092 119.820 119.914 -0.003 0.000 3.078 2054 V HA 0.556 4.676 4.120 0.000 0.000 0.311 2054 V C -1.486 174.595 176.094 -0.022 0.000 1.138 2054 V CA -0.928 61.399 62.300 0.045 0.000 1.007 2054 V CB 1.270 33.208 31.823 0.192 0.000 1.045 2054 V HN 0.543 nan 8.190 nan 0.000 0.432 2055 Y N 2.032 122.447 120.300 0.191 0.000 2.360 2055 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 2055 Y C 0.166 176.198 175.900 0.220 0.000 1.039 2055 Y CA -0.926 57.322 58.100 0.246 0.000 1.109 2055 Y CB 1.986 40.604 38.460 0.263 0.000 1.201 2055 Y HN 0.580 nan 8.280 nan 0.000 0.458 2056 I N 4.210 124.994 120.570 0.357 0.000 2.382 2056 I HA 0.329 4.499 4.170 0.000 0.000 0.285 2056 I C -0.483 175.656 176.117 0.038 0.000 1.007 2056 I CA -0.682 60.674 61.300 0.093 0.000 1.142 2056 I CB 1.136 39.062 38.000 -0.123 0.000 1.289 2056 I HN 0.416 nan 8.210 nan 0.000 0.453 2057 K N 4.343 124.683 120.400 -0.100 0.000 2.259 2057 K HA 0.428 4.748 4.320 0.000 0.000 0.252 2057 K C -0.435 176.022 176.600 -0.239 0.000 0.936 2057 K CA -0.436 55.629 56.287 -0.371 0.000 0.810 2057 K CB 2.066 34.148 32.500 -0.697 0.000 1.143 2057 K HN 0.511 nan 8.250 nan 0.000 0.427 2058 S N 1.700 117.264 115.700 -0.226 0.000 2.499 2058 S HA 0.023 4.493 4.470 0.000 0.000 0.275 2058 S C 1.244 175.767 174.600 -0.128 0.000 1.257 2058 S CA -0.219 57.909 58.200 -0.120 0.000 1.050 2058 S CB 0.701 63.870 63.200 -0.051 0.000 0.937 2058 S HN 0.724 nan 8.310 nan 0.000 0.490 2059 T N 2.053 116.549 114.554 -0.096 0.000 2.985 2059 T HA -0.024 4.326 4.350 0.000 0.000 0.266 2059 T C 1.437 176.094 174.700 -0.071 0.000 1.076 2059 T CA 1.029 63.077 62.100 -0.087 0.000 1.135 2059 T CB -0.298 68.527 68.868 -0.072 0.000 0.890 2059 T HN 0.637 nan 8.240 nan 0.000 0.480 2060 E N 2.128 122.287 120.200 -0.067 0.000 2.072 2060 E HA -0.081 4.269 4.350 0.000 0.000 0.190 2060 E C 2.177 178.772 176.600 -0.009 0.000 0.982 2060 E CA 1.834 58.193 56.400 -0.069 0.000 0.803 2060 E CB -0.378 29.222 29.700 -0.166 0.000 0.755 2060 E HN 0.750 nan 8.360 nan 0.000 0.453 2061 T N -4.746 109.824 114.554 0.027 0.000 2.985 2061 T HA 0.349 4.699 4.350 0.000 0.000 0.254 2061 T C 1.475 176.171 174.700 -0.008 0.000 1.021 2061 T CA 0.425 62.549 62.100 0.040 0.000 0.957 2061 T CB 0.541 69.462 68.868 0.088 0.000 1.047 2061 T HN 0.309 nan 8.240 nan 0.000 0.511 2062 G N 1.491 110.251 108.800 -0.066 0.000 2.162 2062 G HA2 -0.265 3.696 3.960 0.000 0.000 0.260 2062 G HA3 -0.265 3.696 3.960 0.000 0.000 0.260 2062 G C -0.102 174.690 174.900 -0.178 0.000 0.976 2062 G CA 0.199 45.225 45.100 -0.125 0.000 0.655 2062 G HN 0.694 nan 8.290 nan 0.000 0.533 2063 Q N -0.773 118.957 119.800 -0.117 0.000 2.340 2063 Q HA 0.526 4.866 4.340 0.000 0.000 0.249 2063 Q C -0.596 175.296 176.000 -0.180 0.000 0.957 2063 Q CA -0.120 55.653 55.803 -0.051 0.000 0.882 2063 Q CB 0.664 29.408 28.738 0.009 0.000 1.235 2063 Q HN 0.420 nan 8.270 nan 0.000 0.439 2064 Y N 0.895 121.203 120.300 0.013 0.000 2.341 2064 Y HA 0.234 4.784 4.550 0.000 0.000 0.337 2064 Y C -0.054 175.843 175.900 -0.006 0.000 1.014 2064 Y CA -0.952 57.165 58.100 0.028 0.000 1.111 2064 Y CB 0.951 39.446 38.460 0.059 0.000 1.194 2064 Y HN 0.509 nan 8.280 nan 0.000 0.462 2065 L N 3.364 124.671 121.223 0.139 0.000 2.485 2065 L HA 0.505 4.845 4.340 0.000 0.000 0.275 2065 L C -0.170 176.820 176.870 0.199 0.000 1.207 2065 L CA 0.434 55.314 54.840 0.066 0.000 0.855 2065 L CB -0.218 41.808 42.059 -0.055 0.000 1.114 2065 L HN 0.757 nan 8.230 nan 0.000 0.485 2066 A N 5.943 128.745 122.820 -0.029 0.000 2.610 2066 A HA 0.732 5.052 4.320 0.000 0.000 0.291 2066 A C -1.309 176.242 177.584 -0.056 0.000 1.086 2066 A CA -0.621 51.331 52.037 -0.143 0.000 0.677 2066 A CB 1.282 19.867 19.000 -0.690 0.000 1.278 2066 A HN 0.783 nan 8.150 nan 0.000 0.414 2067 M N 2.065 121.760 119.600 0.159 0.000 2.263 2067 M HA 0.440 4.920 4.480 0.000 0.000 0.295 2067 M C -1.269 175.326 176.300 0.491 0.000 1.028 2067 M CA -0.573 54.943 55.300 0.360 0.000 0.921 2067 M CB 1.492 34.344 32.600 0.421 0.000 1.601 2067 M HN 0.979 nan 8.290 nan 0.000 0.440 2068 D N 2.247 122.943 120.400 0.492 0.000 2.433 2068 D HA 0.141 4.781 4.640 0.000 0.000 0.255 2068 D C 1.049 177.514 176.300 0.275 0.000 1.226 2068 D CA 0.190 54.404 54.000 0.356 0.000 1.015 2068 D CB 0.305 41.178 40.800 0.122 0.000 1.091 2068 D HN 0.712 nan 8.370 nan 0.000 0.527 2069 T N -3.756 110.940 114.554 0.237 0.000 3.025 2069 T HA -0.123 4.227 4.350 0.000 0.000 0.270 2069 T C 0.617 175.418 174.700 0.169 0.000 1.126 2069 T CA 0.912 63.145 62.100 0.222 0.000 1.105 2069 T CB -0.278 68.710 68.868 0.200 0.000 0.884 2069 T HN 0.364 nan 8.240 nan 0.000 0.522 2070 D N 0.727 121.160 120.400 0.055 0.000 2.369 2070 D HA 0.254 4.894 4.640 0.000 0.000 0.211 2070 D C 1.592 177.643 176.300 -0.414 0.000 1.077 2070 D CA 0.702 54.672 54.000 -0.051 0.000 0.842 2070 D CB 0.354 41.125 40.800 -0.048 0.000 0.947 2070 D HN 0.609 nan 8.370 nan 0.000 0.509 2071 G N 1.217 109.722 108.800 -0.491 0.000 2.141 2071 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 2071 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 2071 G C 0.198 174.904 174.900 -0.323 0.000 0.984 2071 G CA -0.250 44.351 45.100 -0.831 0.000 0.660 2071 G HN 0.284 nan 8.290 nan 0.000 0.525 2072 L N 0.866 122.022 121.223 -0.113 0.000 2.305 2072 L HA 0.543 4.883 4.340 0.000 0.000 0.281 2072 L C 1.122 178.086 176.870 0.156 0.000 1.085 2072 L CA -0.848 53.991 54.840 -0.002 0.000 0.813 2072 L CB 1.106 43.169 42.059 0.007 0.000 1.157 2072 L HN 0.032 nan 8.230 nan 0.000 0.436 2073 L N 4.058 125.360 121.223 0.132 0.000 2.395 2073 L HA 0.370 4.710 4.340 0.000 0.000 0.269 2073 L C -0.548 176.469 176.870 0.246 0.000 1.133 2073 L CA -0.242 54.698 54.840 0.166 0.000 0.812 2073 L CB 0.612 42.715 42.059 0.074 0.000 1.125 2073 L HN 0.535 nan 8.230 nan 0.000 0.452 2074 Y N -0.077 120.274 120.300 0.085 0.000 2.656 2074 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 2074 Y C -0.329 175.623 175.900 0.087 0.000 1.179 2074 Y CA -1.404 56.736 58.100 0.066 0.000 1.050 2074 Y CB 1.171 39.667 38.460 0.061 0.000 1.308 2074 Y HN 0.467 nan 8.280 nan 0.000 0.456 2075 G N 1.146 110.030 108.800 0.141 0.000 2.319 2075 G HA2 0.431 4.391 3.960 0.000 0.000 0.308 2075 G HA3 0.431 4.391 3.960 0.000 0.000 0.308 2075 G C -1.087 173.919 174.900 0.177 0.000 1.117 2075 G CA -0.556 44.580 45.100 0.059 0.000 0.903 2075 G HN 0.666 nan 8.290 nan 0.000 0.436 2076 S N 1.671 117.425 115.700 0.091 0.000 2.457 2076 S HA 0.178 4.648 4.470 0.000 0.000 0.289 2076 S C 1.309 176.043 174.600 0.223 0.000 1.163 2076 S CA -0.598 57.741 58.200 0.231 0.000 1.078 2076 S CB 1.221 64.525 63.200 0.172 0.000 0.987 2076 S HN 0.648 nan 8.310 nan 0.000 0.482 2077 Q N 1.941 121.857 119.800 0.193 0.000 2.291 2077 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 2077 Q C 0.558 176.670 176.000 0.187 0.000 0.970 2077 Q CA 0.931 56.829 55.803 0.158 0.000 0.876 2077 Q CB 0.016 28.820 28.738 0.110 0.000 0.935 2077 Q HN 0.846 nan 8.270 nan 0.000 0.455 2078 T N -1.891 112.761 114.554 0.163 0.000 2.903 2078 T HA 0.447 4.797 4.350 0.000 0.000 0.299 2078 T C -2.919 171.733 174.700 -0.080 0.000 1.093 2078 T CA -2.297 59.845 62.100 0.070 0.000 1.002 2078 T CB 2.449 71.330 68.868 0.022 0.000 1.127 2078 T HN -0.205 nan 8.240 nan 0.000 0.488 2079 P HA 0.258 nan 4.420 nan 0.000 0.276 2079 P C -0.965 176.195 177.300 -0.232 0.000 1.230 2079 P CA -0.143 62.581 63.100 -0.626 0.000 0.776 2079 P CB 0.507 31.511 31.700 -1.160 0.000 0.888 2080 N N 0.811 119.468 118.700 -0.072 0.000 3.039 2080 N HA 0.065 4.805 4.740 0.000 0.000 0.257 2080 N C 0.761 176.291 175.510 0.034 0.000 1.497 2080 N CA -0.837 52.212 53.050 -0.001 0.000 0.861 2080 N CB 0.974 39.473 38.487 0.020 0.000 1.479 2080 N HN 0.330 nan 8.380 nan 0.000 0.547 2081 E N 0.101 120.301 120.200 0.001 0.000 2.219 2081 E HA -0.232 4.118 4.350 0.000 0.000 0.198 2081 E C 0.547 177.081 176.600 -0.109 0.000 0.998 2081 E CA 1.525 57.893 56.400 -0.053 0.000 0.818 2081 E CB -0.277 29.385 29.700 -0.064 0.000 0.741 2081 E HN 0.619 nan 8.360 nan 0.000 0.477 2082 E N -0.283 119.887 120.200 -0.049 0.000 2.482 2082 E HA -0.025 4.325 4.350 0.000 0.000 0.196 2082 E C 1.271 177.755 176.600 -0.193 0.000 1.047 2082 E CA 0.493 56.856 56.400 -0.062 0.000 0.869 2082 E CB 0.140 29.923 29.700 0.137 0.000 0.836 2082 E HN 0.396 nan 8.360 nan 0.000 0.520 2083 C N 0.740 119.953 119.300 -0.144 0.000 2.791 2083 C HA 0.225 4.685 4.460 0.000 0.000 0.270 2083 C C 0.995 175.798 174.990 -0.312 0.000 1.257 2083 C CA -0.500 58.463 59.018 -0.091 0.000 1.699 2083 C CB -0.696 27.156 27.740 0.187 0.000 1.904 2083 C HN 0.269 nan 8.230 nan 0.000 0.603 2084 L N 1.517 122.430 121.223 -0.516 0.000 2.290 2084 L HA 0.415 4.755 4.340 0.000 0.000 0.284 2084 L C -0.700 175.769 176.870 -0.670 0.000 1.078 2084 L CA 0.266 54.761 54.840 -0.574 0.000 0.815 2084 L CB 0.449 42.230 42.059 -0.463 0.000 1.162 2084 L HN 0.158 nan 8.230 nan 0.000 0.435 2085 F N 3.148 123.045 119.950 -0.090 0.000 2.546 2085 F HA 0.468 4.995 4.527 0.000 0.000 0.320 2085 F C -0.069 175.748 175.800 0.027 0.000 1.076 2085 F CA -0.713 57.301 58.000 0.024 0.000 0.928 2085 F CB 1.664 40.748 39.000 0.141 0.000 1.189 2085 F HN 0.152 nan 8.300 nan 0.000 0.465 2086 L N 2.239 123.585 121.223 0.204 0.000 2.268 2086 L HA 0.316 4.656 4.340 0.000 0.000 0.289 2086 L C 0.073 176.993 176.870 0.082 0.000 1.064 2086 L CA -0.322 54.574 54.840 0.092 0.000 0.824 2086 L CB 0.767 42.841 42.059 0.025 0.000 1.202 2086 L HN 0.642 nan 8.230 nan 0.000 0.433 2087 E N 4.930 125.154 120.200 0.040 0.000 2.223 2087 E HA 0.194 4.544 4.350 0.000 0.000 0.282 2087 E C -0.781 175.745 176.600 -0.123 0.000 1.046 2087 E CA -0.609 55.693 56.400 -0.163 0.000 0.857 2087 E CB 0.570 30.262 29.700 -0.013 0.000 1.055 2087 E HN 0.382 nan 8.360 nan 0.000 0.409 2088 R N 4.229 124.631 120.500 -0.163 0.000 2.502 2088 R HA 0.275 4.615 4.340 0.000 0.000 0.300 2088 R C -0.817 175.463 176.300 -0.034 0.000 0.984 2088 R CA -1.157 54.919 56.100 -0.039 0.000 0.882 2088 R CB 1.115 31.449 30.300 0.057 0.000 1.180 2088 R HN 0.545 nan 8.270 nan 0.000 0.444 2089 L N 2.883 124.091 121.223 -0.025 0.000 2.410 2089 L HA 0.158 4.498 4.340 0.000 0.000 0.273 2089 L C 0.135 176.996 176.870 -0.014 0.000 1.152 2089 L CA 0.647 55.467 54.840 -0.033 0.000 0.855 2089 L CB 0.395 42.412 42.059 -0.071 0.000 1.129 2089 L HN 0.368 nan 8.230 nan 0.000 0.463 2090 E N 2.548 122.747 120.200 -0.001 0.000 2.232 2090 E HA 0.110 4.460 4.350 0.000 0.000 0.265 2090 E C 0.807 177.384 176.600 -0.038 0.000 1.001 2090 E CA -0.172 56.234 56.400 0.009 0.000 0.870 2090 E CB 1.269 30.970 29.700 0.003 0.000 1.175 2090 E HN 0.694 nan 8.360 nan 0.000 0.407 2091 E N 1.253 121.445 120.200 -0.014 0.000 2.253 2091 E HA -0.289 4.061 4.350 0.000 0.000 0.202 2091 E C 0.811 177.450 176.600 0.065 0.000 1.014 2091 E CA 1.977 58.377 56.400 0.001 0.000 0.823 2091 E CB -0.274 29.435 29.700 0.016 0.000 0.736 2091 E HN 0.434 nan 8.360 nan 0.000 0.478 2092 N N -0.325 118.426 118.700 0.085 0.000 2.280 2092 N HA -0.063 4.677 4.740 0.000 0.000 0.192 2092 N C -0.421 175.330 175.510 0.403 0.000 1.109 2092 N CA 0.755 53.924 53.050 0.198 0.000 0.855 2092 N CB -0.105 38.419 38.487 0.063 0.000 0.974 2092 N HN 0.321 nan 8.380 nan 0.000 0.482 2093 H N -2.561 116.600 119.070 0.152 0.000 3.270 2093 H HA -0.146 4.410 4.556 0.000 0.000 0.215 2093 H C -0.951 174.491 175.328 0.190 0.000 1.133 2093 H CA 0.852 56.988 56.048 0.147 0.000 1.150 2093 H CB -2.333 27.492 29.762 0.105 0.000 1.166 2093 H HN 0.377 nan 8.280 nan 0.000 0.315 2094 Y N 0.210 120.567 120.300 0.095 0.000 2.408 2094 Y HA 0.424 4.974 4.550 0.000 0.000 0.324 2094 Y C 1.050 176.988 175.900 0.064 0.000 1.302 2094 Y CA -0.748 57.411 58.100 0.099 0.000 1.384 2094 Y CB 0.784 39.279 38.460 0.058 0.000 1.367 2094 Y HN 0.089 nan 8.280 nan 0.000 0.525 2095 N N -0.352 118.499 118.700 0.252 0.000 2.335 2095 N HA 0.365 5.105 4.740 0.000 0.000 0.304 2095 N C -1.172 174.392 175.510 0.090 0.000 1.135 2095 N CA -0.520 52.567 53.050 0.062 0.000 0.817 2095 N CB 1.897 40.326 38.487 -0.097 0.000 1.294 2095 N HN 0.590 nan 8.380 nan 0.000 0.497 2096 T N -1.647 112.866 114.554 -0.068 0.000 2.885 2096 T HA 0.618 4.968 4.350 0.000 0.000 0.285 2096 T C -1.073 173.547 174.700 -0.133 0.000 1.019 2096 T CA -0.539 61.641 62.100 0.133 0.000 1.010 2096 T CB 0.853 69.883 68.868 0.271 0.000 1.022 2096 T HN 0.299 nan 8.240 nan 0.000 0.466 2097 Y N 1.447 121.961 120.300 0.356 0.000 2.426 2097 Y HA 0.531 5.081 4.550 0.000 0.000 0.325 2097 Y C -0.045 176.053 175.900 0.331 0.000 0.989 2097 Y CA -1.117 57.116 58.100 0.223 0.000 1.284 2097 Y CB 1.088 39.487 38.460 -0.101 0.000 1.104 2097 Y HN 0.725 nan 8.280 nan 0.000 0.481 2098 I N 2.015 122.789 120.570 0.340 0.000 2.428 2098 I HA 0.344 4.514 4.170 0.000 0.000 0.296 2098 I C 0.342 176.623 176.117 0.274 0.000 0.985 2098 I CA -0.450 60.896 61.300 0.077 0.000 1.260 2098 I CB 1.158 38.919 38.000 -0.399 0.000 1.389 2098 I HN 0.544 nan 8.210 nan 0.000 0.484 2099 S N 6.304 122.168 115.700 0.272 0.000 2.525 2099 S HA -0.001 4.469 4.470 0.000 0.000 0.285 2099 S C 1.095 175.651 174.600 -0.073 0.000 1.283 2099 S CA 0.030 58.298 58.200 0.114 0.000 1.072 2099 S CB 0.606 63.973 63.200 0.279 0.000 0.867 2099 S HN 0.830 nan 8.310 nan 0.000 0.492 2100 K N 4.393 124.668 120.400 -0.208 0.000 2.025 2100 K HA -0.109 4.211 4.320 0.000 0.000 0.207 2100 K C 2.102 178.560 176.600 -0.236 0.000 1.049 2100 K CA 1.455 57.625 56.287 -0.196 0.000 0.933 2100 K CB -0.282 32.085 32.500 -0.222 0.000 0.714 2100 K HN 0.735 nan 8.250 nan 0.000 0.438 2101 K N -0.318 119.884 120.400 -0.329 0.000 2.103 2101 K HA -0.158 4.162 4.320 0.000 0.000 0.207 2101 K C 0.728 176.985 176.600 -0.572 0.000 1.048 2101 K CA 1.407 57.415 56.287 -0.465 0.000 0.930 2101 K CB 0.021 32.155 32.500 -0.610 0.000 0.716 2101 K HN 0.359 nan 8.250 nan 0.000 0.444 2102 H N -0.970 118.012 119.070 -0.147 0.000 2.469 2102 H HA 0.257 4.813 4.556 0.000 0.000 0.286 2102 H C 1.030 176.177 175.328 -0.301 0.000 1.106 2102 H CA 0.363 56.242 56.048 -0.282 0.000 1.055 2102 H CB 0.786 30.398 29.762 -0.250 0.000 1.618 2102 H HN 0.266 nan 8.280 nan 0.000 0.559 2103 A N 1.587 124.309 122.820 -0.164 0.000 1.940 2103 A HA -0.190 4.130 4.320 0.000 0.000 0.219 2103 A C 2.308 179.780 177.584 -0.186 0.000 1.176 2103 A CA 1.644 53.578 52.037 -0.172 0.000 0.631 2103 A CB -0.057 18.855 19.000 -0.148 0.000 0.814 2103 A HN 0.434 nan 8.150 nan 0.000 0.446 2104 E N 0.830 120.917 120.200 -0.187 0.000 2.338 2104 E HA -0.174 4.176 4.350 0.000 0.000 0.197 2104 E C 1.139 177.621 176.600 -0.197 0.000 1.007 2104 E CA 1.352 57.654 56.400 -0.164 0.000 0.849 2104 E CB -0.341 29.273 29.700 -0.144 0.000 0.774 2104 E HN 0.671 nan 8.360 nan 0.000 0.506 2105 K N 0.677 120.874 120.400 -0.339 0.000 2.404 2105 K HA 0.088 4.408 4.320 0.000 0.000 0.194 2105 K C 0.237 176.703 176.600 -0.224 0.000 1.023 2105 K CA 0.198 56.203 56.287 -0.471 0.000 1.094 2105 K CB -0.115 31.635 32.500 -1.250 0.000 0.841 2105 K HN 0.131 nan 8.250 nan 0.000 0.523 2106 N N 0.421 119.050 118.700 -0.118 0.000 2.758 2106 N HA -0.132 4.608 4.740 0.000 0.000 0.248 2106 N C -1.558 174.108 175.510 0.260 0.000 1.076 2106 N CA -0.105 52.978 53.050 0.054 0.000 0.696 2106 N CB -0.306 38.333 38.487 0.253 0.000 0.979 2106 N HN 0.186 nan 8.380 nan 0.000 0.550 2107 W N 1.003 122.241 121.300 -0.102 0.000 2.308 2107 W HA 0.452 5.112 4.660 0.000 0.000 0.311 2107 W C 0.063 176.554 176.519 -0.047 0.000 1.088 2107 W CA -0.246 57.115 57.345 0.026 0.000 1.309 2107 W CB -0.333 29.169 29.460 0.069 0.000 1.229 2107 W HN 0.008 nan 8.180 nan 0.000 0.427 2108 F N 1.089 121.259 119.950 0.366 0.000 2.509 2108 F HA 0.533 5.060 4.527 0.000 0.000 0.334 2108 F C 0.417 176.361 175.800 0.241 0.000 1.060 2108 F CA -1.385 56.799 58.000 0.306 0.000 0.997 2108 F CB 0.449 39.599 39.000 0.250 0.000 1.271 2108 F HN -0.295 nan 8.300 nan 0.000 0.488 2109 V N 1.035 121.208 119.914 0.431 0.000 2.530 2109 V HA 0.695 4.815 4.120 0.000 0.000 0.282 2109 V C 0.296 176.620 176.094 0.383 0.000 1.048 2109 V CA -0.057 62.362 62.300 0.198 0.000 0.997 2109 V CB 0.666 32.390 31.823 -0.164 0.000 0.987 2109 V HN 0.882 nan 8.190 nan 0.000 0.477 2110 G N 4.306 113.280 108.800 0.291 0.000 2.720 2110 G HA2 0.663 4.623 3.960 0.000 0.000 0.295 2110 G HA3 0.663 4.623 3.960 0.000 0.000 0.295 2110 G C -1.818 173.170 174.900 0.147 0.000 1.437 2110 G CA -0.694 44.561 45.100 0.258 0.000 0.886 2110 G HN 0.570 nan 8.290 nan 0.000 0.509 2111 L N 0.889 122.130 121.223 0.031 0.000 2.386 2111 L HA 0.505 4.845 4.340 0.000 0.000 0.271 2111 L C 0.266 177.050 176.870 -0.143 0.000 0.993 2111 L CA -0.982 53.824 54.840 -0.057 0.000 0.819 2111 L CB 2.468 44.487 42.059 -0.067 0.000 1.294 2111 L HN 0.417 nan 8.230 nan 0.000 0.414 2112 K N 1.368 121.681 120.400 -0.145 0.000 2.138 2112 K HA 0.192 4.512 4.320 0.000 0.000 0.251 2112 K C 0.685 177.181 176.600 -0.173 0.000 1.015 2112 K CA -0.472 55.731 56.287 -0.139 0.000 0.917 2112 K CB 0.995 33.430 32.500 -0.108 0.000 1.021 2112 K HN 0.438 nan 8.250 nan 0.000 0.485 2113 K N 1.017 121.349 120.400 -0.113 0.000 2.281 2113 K HA -0.163 4.157 4.320 0.000 0.000 0.203 2113 K C 1.010 177.601 176.600 -0.014 0.000 1.046 2113 K CA 1.466 57.719 56.287 -0.056 0.000 0.938 2113 K CB -0.183 32.294 32.500 -0.037 0.000 0.737 2113 K HN 0.507 nan 8.250 nan 0.000 0.458 2114 N N -0.409 118.238 118.700 -0.088 0.000 2.276 2114 N HA 0.038 4.778 4.740 0.000 0.000 0.212 2114 N C 0.848 176.219 175.510 -0.231 0.000 1.127 2114 N CA 0.630 53.643 53.050 -0.063 0.000 0.834 2114 N CB 0.589 39.054 38.487 -0.037 0.000 1.014 2114 N HN 0.192 nan 8.380 nan 0.000 0.491 2115 G N -0.965 107.430 108.800 -0.676 0.000 2.245 2115 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 2115 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 2115 G C 0.165 174.861 174.900 -0.339 0.000 0.985 2115 G CA 0.531 45.084 45.100 -0.912 0.000 0.625 2115 G HN 0.693 nan 8.290 nan 0.000 0.536 2116 S N 0.064 115.640 115.700 -0.207 0.000 2.585 2116 S HA 0.460 4.930 4.470 0.000 0.000 0.273 2116 S C 1.390 175.935 174.600 -0.093 0.000 1.339 2116 S CA 0.156 58.291 58.200 -0.109 0.000 1.028 2116 S CB 0.057 63.211 63.200 -0.076 0.000 0.906 2116 S HN 1.505 nan 8.310 nan 0.000 0.528 2117 C N 4.406 123.676 119.300 -0.050 0.000 2.605 2117 C HA 0.597 5.057 4.460 0.000 0.000 0.404 2117 C C 0.246 175.219 174.990 -0.029 0.000 1.284 2117 C CA -1.136 57.867 59.018 -0.025 0.000 2.199 2117 C CB -0.614 27.124 27.740 -0.004 0.000 2.647 2117 C HN 0.812 nan 8.230 nan 0.000 0.604 2118 K N 1.583 121.974 120.400 -0.015 0.000 2.095 2118 K HA 0.465 4.786 4.320 0.000 0.000 0.252 2118 K C -0.075 176.501 176.600 -0.040 0.000 0.977 2118 K CA -0.414 55.857 56.287 -0.028 0.000 0.900 2118 K CB 0.982 33.472 32.500 -0.017 0.000 1.060 2118 K HN 0.703 nan 8.250 nan 0.000 0.449 2119 R N -0.020 120.431 120.500 -0.083 0.000 2.428 2119 R HA 0.137 4.477 4.340 0.000 0.000 0.294 2119 R C 1.413 177.560 176.300 -0.254 0.000 1.000 2119 R CA -0.272 55.725 56.100 -0.171 0.000 0.960 2119 R CB 1.133 31.320 30.300 -0.189 0.000 1.076 2119 R HN 0.917 nan 8.270 nan 0.000 0.475 2120 G N 3.676 112.194 108.800 -0.469 0.000 2.599 2120 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 2120 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 2120 G C -0.734 173.770 174.900 -0.659 0.000 1.193 2120 G CA 0.624 45.320 45.100 -0.673 0.000 0.778 2120 G HN 0.518 nan 8.290 nan 0.000 0.589 2121 P HA -0.034 nan 4.420 nan 0.000 0.236 2121 P C 0.930 178.240 177.300 0.018 0.000 1.172 2121 P CA 0.730 63.745 63.100 -0.140 0.000 0.759 2121 P CB 0.173 31.812 31.700 -0.101 0.000 0.843 2122 R N -0.273 120.209 120.500 -0.030 0.000 2.472 2122 R HA 0.169 4.509 4.340 0.000 0.000 0.279 2122 R C 0.978 177.318 176.300 0.066 0.000 0.953 2122 R CA 0.387 56.505 56.100 0.030 0.000 1.088 2122 R CB 0.221 30.510 30.300 -0.019 0.000 1.197 2122 R HN 0.280 nan 8.270 nan 0.000 0.536 2123 T N -0.760 113.866 114.554 0.120 0.000 2.940 2123 T HA 0.529 4.879 4.350 0.000 0.000 0.288 2123 T C -0.179 174.693 174.700 0.286 0.000 1.033 2123 T CA -0.608 61.565 62.100 0.121 0.000 1.033 2123 T CB 2.165 71.172 68.868 0.232 0.000 1.079 2123 T HN 0.344 nan 8.240 nan 0.000 0.496 2124 H N -0.182 118.979 119.070 0.152 0.000 3.042 2124 H HA 0.318 4.874 4.556 0.000 0.000 0.346 2124 H C -1.692 173.592 175.328 -0.074 0.000 1.294 2124 H CA -0.948 55.220 56.048 0.200 0.000 1.141 2124 H CB 0.625 30.480 29.762 0.154 0.000 1.872 2124 H HN 0.659 nan 8.280 nan 0.000 0.541 2125 Y N 1.256 121.601 120.300 0.076 0.000 2.683 2125 Y HA 0.243 4.793 4.550 0.000 0.000 0.340 2125 Y C 1.631 177.517 175.900 -0.024 0.000 1.245 2125 Y CA 2.775 60.778 58.100 -0.162 0.000 1.485 2125 Y CB 0.121 38.660 38.460 0.133 0.000 1.328 2125 Y HN 1.099 nan 8.280 nan 0.000 0.603 2126 G N 3.123 111.527 108.800 -0.661 0.000 2.205 2126 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 2126 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 2126 G C 0.250 174.963 174.900 -0.312 0.000 0.980 2126 G CA 0.282 45.120 45.100 -0.436 0.000 0.632 2126 G HN 0.756 nan 8.290 nan 0.000 0.533 2127 Q N 0.242 119.788 119.800 -0.423 0.000 2.314 2127 Q HA 0.508 4.848 4.340 0.000 0.000 0.258 2127 Q C 1.533 177.309 176.000 -0.374 0.000 0.954 2127 Q CA 0.013 55.544 55.803 -0.453 0.000 0.890 2127 Q CB 0.733 29.047 28.738 -0.707 0.000 1.210 2127 Q HN 0.340 nan 8.270 nan 0.000 0.410 2128 K N 2.504 122.723 120.400 -0.302 0.000 2.148 2128 K HA -0.134 4.186 4.320 0.000 0.000 0.204 2128 K C 1.525 177.922 176.600 -0.338 0.000 1.050 2128 K CA 1.227 57.330 56.287 -0.306 0.000 0.942 2128 K CB -0.047 32.304 32.500 -0.248 0.000 0.724 2128 K HN 0.736 nan 8.250 nan 0.000 0.446 2129 A N 1.369 124.007 122.820 -0.303 0.000 2.076 2129 A HA -0.112 4.208 4.320 0.000 0.000 0.220 2129 A C 1.872 179.269 177.584 -0.311 0.000 1.160 2129 A CA 1.441 53.305 52.037 -0.288 0.000 0.653 2129 A CB -0.724 18.155 19.000 -0.203 0.000 0.801 2129 A HN 0.581 nan 8.150 nan 0.000 0.455 2130 I N -3.554 116.843 120.570 -0.289 0.000 3.883 2130 I HA 0.352 4.522 4.170 0.000 0.000 0.326 2130 I C -0.318 175.745 176.117 -0.090 0.000 1.283 2130 I CA -0.252 60.977 61.300 -0.119 0.000 1.161 2130 I CB 0.026 37.885 38.000 -0.235 0.000 1.012 2130 I HN -0.033 nan 8.210 nan 0.000 0.421 2131 L N 2.093 123.121 121.223 -0.326 0.000 2.264 2131 L HA 0.473 4.813 4.340 0.000 0.000 0.289 2131 L C -1.124 175.655 176.870 -0.151 0.000 1.044 2131 L CA -0.240 54.514 54.840 -0.143 0.000 0.807 2131 L CB 0.830 42.722 42.059 -0.279 0.000 1.192 2131 L HN 0.030 nan 8.230 nan 0.000 0.425 2132 F N 3.733 123.896 119.950 0.355 0.000 2.529 2132 F HA 0.401 4.928 4.527 0.000 0.000 0.320 2132 F C -0.246 175.666 175.800 0.187 0.000 1.118 2132 F CA -0.781 57.405 58.000 0.310 0.000 0.915 2132 F CB 1.928 41.100 39.000 0.287 0.000 1.161 2132 F HN 0.195 nan 8.300 nan 0.000 0.445 2133 L N 6.562 127.830 121.223 0.075 0.000 2.260 2133 L HA 0.588 4.928 4.340 0.000 0.000 0.289 2133 L C -2.668 174.231 176.870 0.049 0.000 1.057 2133 L CA -2.480 52.190 54.840 -0.283 0.000 0.811 2133 L CB 0.619 42.265 42.059 -0.689 0.000 1.184 2133 L HN 0.219 nan 8.230 nan 0.000 0.429 2134 P HA 0.207 nan 4.420 nan 0.000 0.282 2134 P C -1.234 176.108 177.300 0.070 0.000 1.262 2134 P CA -0.155 63.014 63.100 0.116 0.000 0.773 2134 P CB 0.681 32.461 31.700 0.133 0.000 0.879 2135 L N 6.120 127.396 121.223 0.089 0.000 2.366 2135 L HA 0.337 4.677 4.340 0.000 0.000 0.266 2135 L C -2.215 174.682 176.870 0.047 0.000 1.010 2135 L CA -2.315 52.562 54.840 0.062 0.000 0.879 2135 L CB 1.297 43.410 42.059 0.091 0.000 1.228 2135 L HN 0.185 nan 8.230 nan 0.000 0.439 2136 P HA 0.018 nan 4.420 nan 0.000 0.264 2136 P C 0.159 177.463 177.300 0.007 0.000 1.229 2136 P CA 0.196 63.308 63.100 0.021 0.000 0.780 2136 P CB 1.687 33.400 31.700 0.021 0.000 0.808 2137 V N 2.889 122.801 119.914 -0.003 0.000 3.133 2137 V HA 0.605 4.725 4.120 0.000 0.000 0.305 2137 V C 0.366 176.449 176.094 -0.017 0.000 1.084 2137 V CA 1.164 63.453 62.300 -0.019 0.000 1.089 2137 V CB 0.636 32.437 31.823 -0.036 0.000 1.073 2137 V HN 1.028 nan 8.190 nan 0.000 0.477 2138 S N 0.000 115.687 115.700 -0.022 0.000 2.498 2138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 2138 S CA 0.000 nan 58.200 nan 0.000 1.107 2138 S CB 0.000 nan 63.200 nan 0.000 0.593 2138 S HN 0.000 nan 8.310 nan 0.000 0.517