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 2w4u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQMLKLDKEN ALDRAEQAEA DKKAAEDRSK QLEDELVSLQ KKLKGTEDEL DATA SEQUENCE DKYSEALKDA QEKLELAEKK ATDAEADVAS LNRRIQLVEE ELDRAQERLA DATA SEQUENCE TALQKLEEAE KAADESERGM KVIESRAQKD EEKMEIQEIQ LKEAKHIAED DATA SEQUENCE ADRKYEEVAR KLVIIESDLE RAEERAELSE GKCAELEEEL KTVTNNLKSL DATA SEQUENCE EAQAEKYSQK EDKYEEEIKV LSDKLKEAET RAEFAERSVT KLEKSIDDLE DATA SEQUENCE DELYAQKLKY KAISEELDHA LNDMTSI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 0.892 120.693 119.800 0.000 0.000 2.062 2 Q HA -0.230 4.109 4.340 -0.001 0.000 0.209 2 Q C 1.789 177.789 176.000 0.000 0.000 0.996 2 Q CA 2.920 58.723 55.803 0.000 0.000 0.859 2 Q CB -0.142 28.596 28.738 0.000 0.000 0.920 2 Q HN 0.585 nan 8.270 nan 0.000 0.415 3 M N 0.030 119.631 119.600 0.000 0.000 2.073 3 M HA -0.254 4.226 4.480 -0.001 0.000 0.258 3 M C 2.213 178.513 176.300 0.000 0.000 1.070 3 M CA 1.546 56.846 55.300 0.000 0.000 1.103 3 M CB -0.396 32.204 32.600 0.000 0.000 1.321 3 M HN 0.279 nan 8.290 nan 0.000 0.405 4 L N -0.284 120.939 121.223 0.000 0.000 2.129 4 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 4 L C 2.531 179.401 176.870 0.000 0.000 1.087 4 L CA 1.357 56.197 54.840 0.000 0.000 0.757 4 L CB -0.648 41.411 42.059 0.000 0.000 0.896 4 L HN 0.356 nan 8.230 nan 0.000 0.434 5 K N 0.469 120.869 120.400 0.000 0.000 2.001 5 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 5 K C 2.162 178.762 176.600 0.000 0.000 1.048 5 K CA 1.123 57.410 56.287 0.000 0.000 0.932 5 K CB -0.023 32.477 32.500 0.000 0.000 0.715 5 K HN 0.188 nan 8.250 nan 0.000 0.437 6 L N 1.571 122.794 121.223 0.000 0.000 2.017 6 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 6 L C 2.237 179.107 176.870 0.000 0.000 1.073 6 L CA 1.575 56.415 54.840 0.000 0.000 0.745 6 L CB -0.757 41.302 42.059 0.000 0.000 0.894 6 L HN 0.447 nan 8.230 nan 0.000 0.432 7 D N 0.049 120.449 120.400 0.000 0.000 2.264 7 D HA -0.230 4.410 4.640 -0.001 0.000 0.208 7 D C 1.895 178.196 176.300 0.000 0.000 0.966 7 D CA 0.929 54.929 54.000 0.000 0.000 0.864 7 D CB -0.210 40.590 40.800 0.000 0.000 0.933 7 D HN 0.291 nan 8.370 nan 0.000 0.499 8 K N 0.899 121.299 120.400 0.000 0.000 2.001 8 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 8 K C 2.018 178.618 176.600 0.000 0.000 1.048 8 K CA 1.130 57.417 56.287 0.000 0.000 0.932 8 K CB 0.026 32.526 32.500 0.000 0.000 0.715 8 K HN 0.056 nan 8.250 nan 0.000 0.437 9 E N 0.386 120.586 120.200 0.000 0.000 2.058 9 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 9 E C 1.912 178.512 176.600 0.000 0.000 0.997 9 E CA 1.443 57.843 56.400 0.000 0.000 0.801 9 E CB -0.102 29.598 29.700 0.000 0.000 0.746 9 E HN 0.317 nan 8.360 nan 0.000 0.450 10 N N 0.288 118.988 118.700 0.000 0.000 2.223 10 N HA -0.120 4.620 4.740 -0.001 0.000 0.185 10 N C 1.468 176.978 175.510 0.000 0.000 1.016 10 N CA 1.143 54.193 53.050 0.000 0.000 0.863 10 N CB -0.252 38.235 38.487 0.000 0.000 0.983 10 N HN 0.171 nan 8.380 nan 0.000 0.429 11 A N 0.634 123.454 122.820 0.000 0.000 1.873 11 A HA -0.052 4.268 4.320 -0.001 0.000 0.215 11 A C 2.286 179.870 177.584 0.000 0.000 1.186 11 A CA 0.893 52.930 52.037 0.000 0.000 0.616 11 A CB -0.740 18.260 19.000 0.000 0.000 0.823 11 A HN 0.232 nan 8.150 nan 0.000 0.442 12 L N 0.188 121.411 121.223 0.000 0.000 2.017 12 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 12 L C 2.538 179.408 176.870 0.000 0.000 1.073 12 L CA 1.864 56.704 54.840 0.000 0.000 0.745 12 L CB -0.807 41.252 42.059 0.000 0.000 0.894 12 L HN 0.668 nan 8.230 nan 0.000 0.432 13 D N -0.463 119.937 120.400 0.000 0.000 2.117 13 D HA -0.238 4.402 4.640 -0.001 0.000 0.197 13 D C 2.138 178.438 176.300 0.000 0.000 0.987 13 D CA 1.272 55.272 54.000 0.000 0.000 0.829 13 D CB -0.351 40.450 40.800 0.000 0.000 0.961 13 D HN 0.112 nan 8.370 nan 0.000 0.460 14 R N 0.192 120.692 120.500 0.000 0.000 2.081 14 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 14 R C 2.453 178.753 176.300 0.000 0.000 1.131 14 R CA 1.388 57.488 56.100 0.000 0.000 0.960 14 R CB -0.441 29.859 30.300 0.000 0.000 0.856 14 R HN 0.320 nan 8.270 nan 0.000 0.436 15 A N 1.095 123.915 122.820 0.000 0.000 1.865 15 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 15 A C 1.944 179.528 177.584 0.000 0.000 1.191 15 A CA 1.627 53.664 52.037 0.000 0.000 0.623 15 A CB -0.549 18.451 19.000 0.000 0.000 0.826 15 A HN 0.362 nan 8.150 nan 0.000 0.444 16 E N -0.734 119.466 120.200 0.000 0.000 2.058 16 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 16 E C 2.403 179.003 176.600 0.000 0.000 0.997 16 E CA 1.580 57.980 56.400 0.000 0.000 0.801 16 E CB -0.176 29.524 29.700 0.000 0.000 0.746 16 E HN 0.724 nan 8.360 nan 0.000 0.450 17 Q N -0.184 119.617 119.800 0.000 0.000 2.002 17 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 17 Q C 2.278 178.279 176.000 0.000 0.000 0.988 17 Q CA 1.392 57.195 55.803 0.000 0.000 0.843 17 Q CB -0.245 28.493 28.738 0.000 0.000 0.908 17 Q HN 0.254 nan 8.270 nan 0.000 0.420 18 A N 1.044 123.864 122.820 0.000 0.000 1.986 18 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 18 A C 1.824 179.408 177.584 0.000 0.000 1.171 18 A CA 1.776 53.813 52.037 0.000 0.000 0.640 18 A CB -0.499 18.501 19.000 0.000 0.000 0.811 18 A HN 0.389 nan 8.150 nan 0.000 0.451 19 E N -0.604 119.596 120.200 0.000 0.000 2.047 19 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 19 E C 2.441 179.041 176.600 0.000 0.000 0.987 19 E CA 0.809 57.209 56.400 0.000 0.000 0.799 19 E CB -0.271 29.429 29.700 0.000 0.000 0.752 19 E HN 0.611 nan 8.360 nan 0.000 0.449 20 A N 2.498 125.319 122.820 0.000 0.000 1.859 20 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 20 A C 1.821 179.405 177.584 0.000 0.000 1.198 20 A CA 2.202 54.239 52.037 0.000 0.000 0.629 20 A CB -0.758 18.242 19.000 0.000 0.000 0.830 20 A HN 0.417 nan 8.150 nan 0.000 0.446 21 D N -0.444 119.957 120.400 0.000 0.000 2.348 21 D HA -0.143 4.497 4.640 -0.001 0.000 0.216 21 D C 1.603 177.903 176.300 0.000 0.000 0.970 21 D CA 1.231 55.231 54.000 0.000 0.000 0.889 21 D CB -0.297 40.503 40.800 0.000 0.000 0.912 21 D HN 0.639 nan 8.370 nan 0.000 0.524 22 K N 1.250 121.650 120.400 0.000 0.000 2.031 22 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 22 K C 2.074 178.675 176.600 0.000 0.000 1.049 22 K CA 0.640 56.927 56.287 0.000 0.000 0.939 22 K CB 0.086 32.586 32.500 0.000 0.000 0.717 22 K HN -0.107 nan 8.250 nan 0.000 0.438 23 K N 0.207 120.607 120.400 0.000 0.000 2.059 23 K HA -0.205 4.115 4.320 -0.001 0.000 0.212 23 K C 2.131 178.731 176.600 0.000 0.000 1.050 23 K CA 1.674 57.962 56.287 0.000 0.000 0.927 23 K CB -0.253 32.247 32.500 0.000 0.000 0.714 23 K HN 0.270 nan 8.250 nan 0.000 0.447 24 A N 1.057 123.877 122.820 0.000 0.000 1.902 24 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 24 A C 2.317 179.901 177.584 0.000 0.000 1.181 24 A CA 2.000 54.038 52.037 0.000 0.000 0.623 24 A CB -0.701 18.299 19.000 0.000 0.000 0.818 24 A HN 0.412 nan 8.150 nan 0.000 0.443 25 A N -0.406 122.414 122.820 0.000 0.000 1.877 25 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 25 A C 1.962 179.547 177.584 0.000 0.000 1.186 25 A CA 1.745 53.782 52.037 0.000 0.000 0.620 25 A CB -0.571 18.429 19.000 0.000 0.000 0.822 25 A HN 0.634 nan 8.150 nan 0.000 0.443 26 E N -0.119 120.081 120.200 0.000 0.000 2.077 26 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 26 E C 1.767 178.367 176.600 0.000 0.000 0.989 26 E CA 1.348 57.749 56.400 0.000 0.000 0.800 26 E CB -0.225 29.475 29.700 0.000 0.000 0.746 26 E HN 0.883 nan 8.360 nan 0.000 0.452 27 D N 0.337 120.737 120.400 0.000 0.000 2.097 27 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 27 D C 1.876 178.176 176.300 0.000 0.000 0.989 27 D CA 1.109 55.109 54.000 0.000 0.000 0.827 27 D CB -0.411 40.389 40.800 0.000 0.000 0.966 27 D HN -0.023 nan 8.370 nan 0.000 0.456 28 R N 0.183 120.683 120.500 0.000 0.000 2.081 28 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 28 R C 2.538 178.838 176.300 0.001 0.000 1.131 28 R CA 1.326 57.427 56.100 0.000 0.000 0.960 28 R CB -0.385 29.916 30.300 0.001 0.000 0.856 28 R HN 0.151 nan 8.270 nan 0.000 0.436 29 S N 0.567 116.268 115.700 0.000 0.000 2.369 29 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 29 S C 1.746 176.346 174.600 0.000 0.000 1.043 29 S CA 1.488 59.688 58.200 0.000 0.000 1.074 29 S CB -0.111 63.089 63.200 0.000 0.000 0.962 29 S HN 0.287 nan 8.310 nan 0.000 0.433 30 K N 0.450 120.850 120.400 0.000 0.000 2.020 30 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 30 K C 2.535 179.135 176.600 0.000 0.000 1.050 30 K CA 1.649 57.937 56.287 0.000 0.000 0.929 30 K CB -0.282 32.218 32.500 0.000 0.000 0.714 30 K HN 0.400 nan 8.250 nan 0.000 0.443 31 Q N 0.441 120.242 119.800 0.000 0.000 2.030 31 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 31 Q C 2.259 178.260 176.000 0.001 0.000 0.986 31 Q CA 1.591 57.394 55.803 0.001 0.000 0.843 31 Q CB -0.093 28.646 28.738 0.001 0.000 0.904 31 Q HN 0.272 nan 8.270 nan 0.000 0.420 32 L N 0.188 121.411 121.223 0.001 0.000 1.994 32 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 32 L C 2.427 179.297 176.870 0.001 0.000 1.071 32 L CA 1.412 56.253 54.840 0.001 0.000 0.745 32 L CB -0.481 41.579 42.059 0.001 0.000 0.892 32 L HN 0.292 nan 8.230 nan 0.000 0.431 33 E N -0.034 120.166 120.200 0.001 0.000 2.114 33 E HA -0.302 4.048 4.350 -0.001 0.000 0.199 33 E C 1.754 178.355 176.600 0.001 0.000 1.008 33 E CA 1.726 58.126 56.400 0.001 0.000 0.810 33 E CB 0.057 29.757 29.700 0.001 0.000 0.739 33 E HN 0.376 nan 8.360 nan 0.000 0.456 34 D N 0.112 120.513 120.400 0.001 0.000 2.097 34 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 34 D C 1.587 177.888 176.300 0.001 0.000 0.984 34 D CA 0.848 54.848 54.000 0.001 0.000 0.826 34 D CB -0.054 40.746 40.800 0.000 0.000 0.973 34 D HN 0.194 nan 8.370 nan 0.000 0.460 35 E N -0.489 119.711 120.200 0.001 0.000 2.273 35 E HA -0.178 4.172 4.350 -0.001 0.000 0.198 35 E C 2.083 178.684 176.600 0.001 0.000 1.002 35 E CA 0.558 56.958 56.400 0.001 0.000 0.828 35 E CB 0.032 29.733 29.700 0.001 0.000 0.747 35 E HN 0.366 nan 8.360 nan 0.000 0.491 36 L N -0.684 120.540 121.223 0.001 0.000 2.102 36 L HA -0.075 4.265 4.340 -0.001 0.000 0.202 36 L C 2.442 179.312 176.870 0.001 0.000 1.076 36 L CA 0.278 55.118 54.840 0.001 0.000 0.761 36 L CB -0.583 41.477 42.059 0.001 0.000 0.921 36 L HN -0.021 nan 8.230 nan 0.000 0.444 37 V N -0.316 119.599 119.914 0.001 0.000 2.453 37 V HA -0.313 3.807 4.120 -0.001 0.000 0.252 37 V C 2.667 178.761 176.094 0.001 0.000 1.068 37 V CA 2.174 64.475 62.300 0.001 0.000 1.070 37 V CB 0.035 31.858 31.823 0.000 0.000 0.664 37 V HN 0.418 nan 8.190 nan 0.000 0.461 38 S N -0.360 115.341 115.700 0.001 0.000 2.338 38 S HA -0.120 4.349 4.470 -0.001 0.000 0.218 38 S C 1.747 176.348 174.600 0.001 0.000 1.032 38 S CA 1.840 60.040 58.200 0.001 0.000 0.999 38 S CB -0.321 62.880 63.200 0.001 0.000 0.905 38 S HN 0.517 nan 8.310 nan 0.000 0.439 39 L N 1.268 122.492 121.223 0.002 0.000 1.989 39 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 39 L C 2.815 179.687 176.870 0.002 0.000 1.071 39 L CA 1.532 56.374 54.840 0.002 0.000 0.749 39 L CB -0.574 41.486 42.059 0.002 0.000 0.890 39 L HN 0.347 nan 8.230 nan 0.000 0.431 40 Q N -0.069 119.732 119.800 0.002 0.000 2.152 40 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 40 Q C 2.280 178.281 176.000 0.002 0.000 0.985 40 Q CA 1.717 57.521 55.803 0.002 0.000 0.863 40 Q CB 0.051 28.790 28.738 0.001 0.000 0.904 40 Q HN 0.310 nan 8.270 nan 0.000 0.422 41 K N 0.378 120.779 120.400 0.001 0.000 2.002 41 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 41 K C 2.039 178.639 176.600 0.001 0.000 1.048 41 K CA 1.346 57.634 56.287 0.000 0.000 0.930 41 K CB -0.099 32.401 32.500 0.000 0.000 0.714 41 K HN 0.022 nan 8.250 nan 0.000 0.438 42 K N 0.859 121.260 120.400 0.002 0.000 2.286 42 K HA -0.159 4.161 4.320 -0.001 0.000 0.203 42 K C 1.912 178.514 176.600 0.004 0.000 1.045 42 K CA 1.103 57.392 56.287 0.002 0.000 0.935 42 K CB 0.009 32.511 32.500 0.003 0.000 0.737 42 K HN 0.127 nan 8.250 nan 0.000 0.460 43 L N -0.247 120.978 121.223 0.003 0.000 2.145 43 L HA -0.052 4.288 4.340 -0.001 0.000 0.201 43 L C 2.248 179.121 176.870 0.004 0.000 1.075 43 L CA 0.734 55.577 54.840 0.005 0.000 0.773 43 L CB -0.408 41.654 42.059 0.005 0.000 0.936 43 L HN -0.037 nan 8.230 nan 0.000 0.451 44 K N 0.848 121.250 120.400 0.002 0.000 2.074 44 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 44 K C 2.138 178.738 176.600 0.000 0.000 1.048 44 K CA 1.565 57.853 56.287 0.001 0.000 0.926 44 K CB -0.584 31.916 32.500 -0.000 0.000 0.713 44 K HN 0.444 nan 8.250 nan 0.000 0.444 45 G N 1.068 109.868 108.800 -0.000 0.000 2.480 45 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.216 45 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.216 45 G C 1.648 176.548 174.900 0.001 0.000 1.200 45 G CA 1.791 46.889 45.100 -0.002 0.000 0.782 45 G HN 0.453 nan 8.290 nan 0.000 0.554 46 T N -0.979 113.579 114.554 0.007 0.000 2.821 46 T HA -0.011 4.339 4.350 -0.001 0.000 0.267 46 T C 2.007 176.717 174.700 0.018 0.000 1.046 46 T CA 1.638 63.747 62.100 0.014 0.000 1.139 46 T CB -0.229 68.649 68.868 0.017 0.000 0.871 46 T HN 0.434 nan 8.240 nan 0.000 0.454 47 E N 1.444 121.652 120.200 0.013 0.000 2.106 47 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 47 E C 2.051 178.658 176.600 0.012 0.000 0.984 47 E CA 1.399 57.808 56.400 0.014 0.000 0.806 47 E CB -0.093 29.613 29.700 0.010 0.000 0.750 47 E HN 0.836 nan 8.360 nan 0.000 0.458 48 D N 0.133 120.535 120.400 0.004 0.000 2.149 48 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 48 D C 1.556 177.850 176.300 -0.011 0.000 0.972 48 D CA 0.865 54.863 54.000 -0.003 0.000 0.835 48 D CB -0.415 40.380 40.800 -0.009 0.000 0.966 48 D HN 0.103 nan 8.370 nan 0.000 0.476 49 E N -0.196 119.996 120.200 -0.012 0.000 2.160 49 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 49 E C 2.096 178.702 176.600 0.009 0.000 0.991 49 E CA 0.394 56.776 56.400 -0.029 0.000 0.810 49 E CB -0.066 29.625 29.700 -0.015 0.000 0.742 49 E HN 0.365 nan 8.360 nan 0.000 0.466 50 L N 0.988 122.235 121.223 0.040 0.000 1.988 50 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 50 L C 2.190 179.097 176.870 0.062 0.000 1.071 50 L CA 1.896 56.778 54.840 0.069 0.000 0.744 50 L CB -0.566 41.523 42.059 0.051 0.000 0.893 50 L HN 0.215 nan 8.230 nan 0.000 0.433 51 D N -0.552 119.869 120.400 0.035 0.000 2.172 51 D HA -0.272 4.368 4.640 -0.001 0.000 0.196 51 D C 1.914 178.235 176.300 0.035 0.000 0.999 51 D CA 1.392 55.410 54.000 0.031 0.000 0.856 51 D CB -0.295 40.514 40.800 0.016 0.000 0.934 51 D HN 0.202 nan 8.370 nan 0.000 0.453 52 K N -0.837 119.574 120.400 0.019 0.000 1.978 52 K HA -0.186 4.134 4.320 -0.001 0.000 0.214 52 K C 2.198 178.836 176.600 0.062 0.000 1.049 52 K CA 1.402 57.688 56.287 -0.000 0.000 0.939 52 K CB -0.455 32.001 32.500 -0.074 0.000 0.721 52 K HN 0.149 nan 8.250 nan 0.000 0.441 53 Y N 1.156 121.456 120.300 -0.000 0.000 2.274 53 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 53 Y C 2.776 178.676 175.900 -0.000 0.000 1.145 53 Y CA 0.664 58.764 58.100 -0.000 0.000 1.203 53 Y CB -0.618 37.842 38.460 -0.000 0.000 0.984 53 Y HN 0.072 nan 8.280 nan 0.000 0.533 54 S N -0.537 115.260 115.700 0.163 0.000 2.368 54 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 54 S C 2.024 176.662 174.600 0.064 0.000 1.030 54 S CA 1.415 59.664 58.200 0.081 0.000 0.999 54 S CB -0.114 63.121 63.200 0.057 0.000 0.844 54 S HN 0.531 nan 8.310 nan 0.000 0.459 55 E N 0.492 120.730 120.200 0.064 0.000 2.047 55 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 55 E C 2.332 178.964 176.600 0.054 0.000 0.987 55 E CA 0.889 57.317 56.400 0.046 0.000 0.799 55 E CB -0.267 29.453 29.700 0.034 0.000 0.752 55 E HN 0.535 nan 8.360 nan 0.000 0.449 56 A N 1.238 124.108 122.820 0.083 0.000 2.032 56 A HA -0.191 4.128 4.320 -0.001 0.000 0.221 56 A C 2.107 179.740 177.584 0.080 0.000 1.165 56 A CA 1.000 53.095 52.037 0.096 0.000 0.645 56 A CB -0.519 18.584 19.000 0.170 0.000 0.807 56 A HN 0.202 nan 8.150 nan 0.000 0.453 57 L N -0.989 120.277 121.223 0.072 0.000 2.023 57 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 57 L C 2.569 179.452 176.870 0.020 0.000 1.073 57 L CA 1.640 56.499 54.840 0.032 0.000 0.745 57 L CB -0.387 41.680 42.059 0.013 0.000 0.900 57 L HN 0.383 nan 8.230 nan 0.000 0.435 58 K N 0.110 120.523 120.400 0.022 0.000 2.089 58 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 58 K C 1.598 178.207 176.600 0.015 0.000 1.048 58 K CA 2.110 58.406 56.287 0.015 0.000 0.926 58 K CB -0.330 32.179 32.500 0.015 0.000 0.714 58 K HN 0.552 nan 8.250 nan 0.000 0.448 59 D N 0.420 120.832 120.400 0.020 0.000 2.097 59 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 59 D C 1.790 178.100 176.300 0.016 0.000 0.984 59 D CA 1.482 55.492 54.000 0.017 0.000 0.826 59 D CB -0.317 40.496 40.800 0.021 0.000 0.973 59 D HN 0.116 nan 8.370 nan 0.000 0.460 60 A N 0.115 122.946 122.820 0.019 0.000 1.883 60 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 60 A C 2.334 179.922 177.584 0.006 0.000 1.186 60 A CA 1.907 53.952 52.037 0.013 0.000 0.624 60 A CB -0.968 18.040 19.000 0.014 0.000 0.822 60 A HN 0.344 nan 8.150 nan 0.000 0.444 61 Q N -0.943 118.860 119.800 0.004 0.000 2.124 61 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 61 Q C 2.078 178.079 176.000 0.002 0.000 0.977 61 Q CA 1.604 57.407 55.803 0.001 0.000 0.850 61 Q CB -0.093 28.644 28.738 -0.001 0.000 0.901 61 Q HN 0.793 nan 8.270 nan 0.000 0.429 62 E N 0.246 120.449 120.200 0.004 0.000 2.047 62 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 62 E C 1.922 178.525 176.600 0.004 0.000 0.987 62 E CA 0.714 57.117 56.400 0.004 0.000 0.799 62 E CB 0.108 29.811 29.700 0.006 0.000 0.752 62 E HN 0.147 nan 8.360 nan 0.000 0.449 63 K N 0.623 121.026 120.400 0.005 0.000 2.127 63 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 63 K C 2.198 178.800 176.600 0.004 0.000 1.047 63 K CA 0.878 57.168 56.287 0.005 0.000 0.927 63 K CB -0.142 32.362 32.500 0.007 0.000 0.716 63 K HN 0.157 nan 8.250 nan 0.000 0.450 64 L N 0.862 122.087 121.223 0.003 0.000 1.961 64 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 64 L C 2.208 179.079 176.870 0.001 0.000 1.072 64 L CA 1.586 56.427 54.840 0.001 0.000 0.749 64 L CB -0.340 41.719 42.059 -0.000 0.000 0.889 64 L HN 0.281 nan 8.230 nan 0.000 0.432 65 E N -0.273 119.927 120.200 0.000 0.000 2.171 65 E HA -0.262 4.088 4.350 -0.001 0.000 0.197 65 E C 2.211 178.811 176.600 0.001 0.000 0.997 65 E CA 1.117 57.517 56.400 0.000 0.000 0.810 65 E CB -0.098 29.602 29.700 0.000 0.000 0.738 65 E HN 0.500 nan 8.360 nan 0.000 0.467 66 L N 0.218 121.442 121.223 0.001 0.000 2.023 66 L HA -0.129 4.210 4.340 -0.001 0.000 0.205 66 L C 2.650 179.521 176.870 0.001 0.000 1.073 66 L CA 0.960 55.801 54.840 0.001 0.000 0.745 66 L CB -0.569 41.491 42.059 0.002 0.000 0.900 66 L HN 0.138 nan 8.230 nan 0.000 0.435 67 A N -0.124 122.697 122.820 0.001 0.000 1.908 67 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 67 A C 2.185 179.770 177.584 0.001 0.000 1.181 67 A CA 1.784 53.822 52.037 0.001 0.000 0.627 67 A CB -0.506 18.495 19.000 0.002 0.000 0.818 67 A HN 0.427 nan 8.150 nan 0.000 0.445 68 E N -0.506 119.694 120.200 0.000 0.000 2.077 68 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 68 E C 2.103 178.703 176.600 -0.000 0.000 0.989 68 E CA 1.147 57.547 56.400 -0.000 0.000 0.800 68 E CB -0.092 29.608 29.700 -0.001 0.000 0.746 68 E HN 0.555 nan 8.360 nan 0.000 0.452 69 K N 0.762 121.162 120.400 0.000 0.000 2.009 69 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 69 K C 2.155 178.755 176.600 0.000 0.000 1.049 69 K CA 1.318 57.605 56.287 0.000 0.000 0.929 69 K CB -0.030 32.470 32.500 0.000 0.000 0.714 69 K HN -0.037 nan 8.250 nan 0.000 0.440 70 K N 0.040 120.440 120.400 0.001 0.000 2.032 70 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 70 K C 2.163 178.763 176.600 0.000 0.000 1.048 70 K CA 1.345 57.632 56.287 0.001 0.000 0.927 70 K CB -0.194 32.306 32.500 0.001 0.000 0.712 70 K HN 0.169 nan 8.250 nan 0.000 0.441 71 A N 1.177 123.997 122.820 0.000 0.000 1.873 71 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 71 A C 2.291 179.875 177.584 -0.000 0.000 1.193 71 A CA 2.681 54.718 52.037 0.000 0.000 0.629 71 A CB -1.276 17.724 19.000 -0.000 0.000 0.826 71 A HN 0.552 nan 8.150 nan 0.000 0.447 72 T N -0.432 114.121 114.554 -0.000 0.000 2.821 72 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 72 T C 1.463 176.163 174.700 -0.000 0.000 1.046 72 T CA 1.630 63.729 62.100 -0.000 0.000 1.139 72 T CB -0.734 68.134 68.868 -0.000 0.000 0.871 72 T HN 0.687 nan 8.240 nan 0.000 0.454 73 D N 2.923 123.323 120.400 0.000 0.000 2.097 73 D HA -0.015 4.625 4.640 -0.001 0.000 0.195 73 D C 2.286 178.586 176.300 0.000 0.000 0.989 73 D CA 1.336 55.336 54.000 0.000 0.000 0.827 73 D CB -0.863 39.937 40.800 0.000 0.000 0.966 73 D HN 0.534 nan 8.370 nan 0.000 0.456 74 A N 0.535 123.355 122.820 0.000 0.000 1.902 74 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 74 A C 2.222 179.807 177.584 0.000 0.000 1.181 74 A CA 1.711 53.748 52.037 0.000 0.000 0.623 74 A CB -0.805 18.195 19.000 0.000 0.000 0.818 74 A HN 0.308 nan 8.150 nan 0.000 0.443 75 E N -0.437 119.763 120.200 -0.000 0.000 2.077 75 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 75 E C 2.332 178.932 176.600 -0.000 0.000 0.989 75 E CA 0.903 57.303 56.400 -0.000 0.000 0.800 75 E CB -0.257 29.443 29.700 -0.000 0.000 0.746 75 E HN 0.625 nan 8.360 nan 0.000 0.452 76 A N 2.206 125.026 122.820 -0.000 0.000 1.877 76 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 76 A C 1.864 179.448 177.584 -0.000 0.000 1.186 76 A CA 2.083 54.120 52.037 -0.000 0.000 0.620 76 A CB -0.637 18.363 19.000 -0.000 0.000 0.822 76 A HN 0.395 nan 8.150 nan 0.000 0.443 77 D N -0.282 120.118 120.400 0.000 0.000 2.117 77 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 77 D C 1.752 178.052 176.300 0.000 0.000 0.982 77 D CA 1.485 55.485 54.000 0.000 0.000 0.828 77 D CB -1.044 39.756 40.800 0.000 0.000 0.967 77 D HN 0.226 nan 8.370 nan 0.000 0.464 78 V N 0.609 120.523 119.914 0.000 0.000 2.343 78 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 78 V C 2.483 178.577 176.094 -0.000 0.000 1.051 78 V CA 2.371 64.671 62.300 0.000 0.000 1.036 78 V CB -0.901 30.922 31.823 0.000 0.000 0.654 78 V HN 0.363 nan 8.190 nan 0.000 0.451 79 A N -0.988 121.832 122.820 -0.000 0.000 1.883 79 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 79 A C 2.486 180.070 177.584 -0.000 0.000 1.186 79 A CA 2.564 54.601 52.037 -0.000 0.000 0.624 79 A CB -1.087 17.912 19.000 -0.000 0.000 0.822 79 A HN 0.566 nan 8.150 nan 0.000 0.444 80 S N -0.448 115.252 115.700 -0.000 0.000 2.356 80 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 80 S C 1.852 176.452 174.600 -0.000 0.000 1.032 80 S CA 1.581 59.781 58.200 -0.000 0.000 1.005 80 S CB -0.459 62.740 63.200 -0.000 0.000 0.867 80 S HN 0.497 nan 8.310 nan 0.000 0.449 81 L N 1.374 122.597 121.223 -0.000 0.000 2.093 81 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 81 L C 2.332 179.202 176.870 -0.000 0.000 1.085 81 L CA 0.833 55.673 54.840 0.000 0.000 0.755 81 L CB -0.550 41.509 42.059 0.000 0.000 0.904 81 L HN 0.238 nan 8.230 nan 0.000 0.435 82 N N 0.270 118.970 118.700 -0.000 0.000 2.142 82 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 82 N C 1.951 177.461 175.510 -0.000 0.000 1.023 82 N CA 1.131 54.181 53.050 -0.000 0.000 0.852 82 N CB -0.046 38.441 38.487 -0.000 0.000 0.998 82 N HN 0.162 nan 8.380 nan 0.000 0.424 83 R N 0.443 120.943 120.500 -0.000 0.000 2.073 83 R HA 0.012 4.351 4.340 -0.001 0.000 0.234 83 R C 2.246 178.546 176.300 -0.000 0.000 1.134 83 R CA 1.141 57.240 56.100 -0.000 0.000 0.952 83 R CB -0.057 30.242 30.300 -0.000 0.000 0.850 83 R HN 0.191 nan 8.270 nan 0.000 0.433 84 R N 0.352 120.852 120.500 -0.000 0.000 2.083 84 R HA -0.133 4.207 4.340 -0.001 0.000 0.237 84 R C 2.378 178.678 176.300 -0.000 0.000 1.137 84 R CA 1.573 57.673 56.100 -0.000 0.000 0.951 84 R CB -0.357 29.943 30.300 -0.000 0.000 0.851 84 R HN 0.300 nan 8.270 nan 0.000 0.434 85 I N 0.811 121.381 120.570 -0.000 0.000 2.179 85 I HA -0.342 3.828 4.170 -0.001 0.000 0.242 85 I C 2.048 178.165 176.117 -0.000 0.000 1.088 85 I CA 1.584 62.884 61.300 -0.000 0.000 1.357 85 I CB -0.045 37.955 38.000 -0.000 0.000 1.051 85 I HN 0.328 nan 8.210 nan 0.000 0.409 86 Q N 0.353 120.153 119.800 -0.000 0.000 2.061 86 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 86 Q C 2.357 178.357 176.000 -0.000 0.000 0.984 86 Q CA 1.858 57.661 55.803 -0.000 0.000 0.846 86 Q CB -0.149 28.589 28.738 -0.000 0.000 0.902 86 Q HN 0.569 nan 8.270 nan 0.000 0.421 87 L N -0.405 120.818 121.223 -0.000 0.000 2.017 87 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 87 L C 2.428 179.298 176.870 -0.000 0.000 1.073 87 L CA 0.848 55.688 54.840 -0.000 0.000 0.745 87 L CB -0.508 41.551 42.059 -0.000 0.000 0.894 87 L HN 0.155 nan 8.230 nan 0.000 0.432 88 V N -0.252 119.662 119.914 -0.000 0.000 2.427 88 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 88 V C 2.359 178.452 176.094 -0.000 0.000 1.051 88 V CA 1.769 64.069 62.300 -0.000 0.000 1.048 88 V CB -0.040 31.783 31.823 -0.000 0.000 0.666 88 V HN 0.449 nan 8.190 nan 0.000 0.456 89 E N -0.570 119.630 120.200 -0.000 0.000 2.110 89 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 89 E C 2.219 178.819 176.600 -0.000 0.000 0.988 89 E CA 1.522 57.922 56.400 -0.000 0.000 0.804 89 E CB -0.025 29.675 29.700 -0.000 0.000 0.745 89 E HN 0.668 nan 8.360 nan 0.000 0.458 90 E N 0.191 120.391 120.200 -0.000 0.000 2.152 90 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 90 E C 1.794 178.394 176.600 -0.000 0.000 0.983 90 E CA 0.502 56.902 56.400 -0.000 0.000 0.818 90 E CB 0.093 29.793 29.700 -0.000 0.000 0.758 90 E HN 0.250 nan 8.360 nan 0.000 0.467 91 E N 0.329 120.529 120.200 -0.000 0.000 2.267 91 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 91 E C 1.943 178.543 176.600 -0.000 0.000 0.998 91 E CA 0.488 56.888 56.400 -0.000 0.000 0.830 91 E CB 0.124 29.824 29.700 -0.000 0.000 0.751 91 E HN 0.263 nan 8.360 nan 0.000 0.491 92 L N 0.691 121.914 121.223 -0.000 0.000 2.034 92 L HA -0.170 4.170 4.340 -0.001 0.000 0.203 92 L C 2.183 179.052 176.870 -0.000 0.000 1.074 92 L CA 1.291 56.131 54.840 -0.000 0.000 0.748 92 L CB -0.679 41.380 42.059 -0.000 0.000 0.905 92 L HN 0.139 nan 8.230 nan 0.000 0.439 93 D N -0.090 120.310 120.400 -0.000 0.000 2.172 93 D HA -0.252 4.387 4.640 -0.001 0.000 0.196 93 D C 2.098 178.398 176.300 -0.000 0.000 0.999 93 D CA 1.324 55.324 54.000 -0.000 0.000 0.856 93 D CB -0.339 40.461 40.800 -0.000 0.000 0.934 93 D HN 0.148 nan 8.370 nan 0.000 0.453 94 R N 0.277 120.777 120.500 -0.000 0.000 2.080 94 R HA -0.041 4.299 4.340 -0.001 0.000 0.236 94 R C 2.490 178.790 176.300 -0.000 0.000 1.137 94 R CA 1.548 57.648 56.100 -0.000 0.000 0.943 94 R CB -0.514 29.786 30.300 -0.000 0.000 0.846 94 R HN 0.313 nan 8.270 nan 0.000 0.431 95 A N 0.754 123.574 122.820 -0.000 0.000 1.865 95 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 95 A C 2.059 179.643 177.584 -0.000 0.000 1.191 95 A CA 1.464 53.501 52.037 -0.000 0.000 0.623 95 A CB -0.592 18.408 19.000 -0.000 0.000 0.826 95 A HN 0.386 nan 8.150 nan 0.000 0.444 96 Q N -1.022 118.777 119.800 -0.000 0.000 2.124 96 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 96 Q C 2.125 178.125 176.000 -0.000 0.000 0.977 96 Q CA 1.558 57.361 55.803 -0.000 0.000 0.850 96 Q CB -0.103 28.635 28.738 -0.000 0.000 0.901 96 Q HN 0.792 nan 8.270 nan 0.000 0.429 97 E N 0.210 120.410 120.200 -0.000 0.000 2.028 97 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 97 E C 1.973 178.573 176.600 -0.000 0.000 0.988 97 E CA 0.836 57.236 56.400 -0.000 0.000 0.799 97 E CB 0.098 29.798 29.700 -0.000 0.000 0.755 97 E HN 0.170 nan 8.360 nan 0.000 0.447 98 R N 0.459 120.959 120.500 -0.000 0.000 2.193 98 R HA -0.080 4.260 4.340 -0.001 0.000 0.229 98 R C 2.361 178.661 176.300 -0.000 0.000 1.110 98 R CA 0.494 56.594 56.100 -0.000 0.000 0.988 98 R CB -0.143 30.157 30.300 -0.000 0.000 0.871 98 R HN 0.226 nan 8.270 nan 0.000 0.458 99 L N -0.075 121.148 121.223 -0.000 0.000 2.005 99 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 99 L C 2.368 179.238 176.870 -0.000 0.000 1.072 99 L CA 1.539 56.379 54.840 -0.000 0.000 0.744 99 L CB -0.609 41.450 42.059 -0.000 0.000 0.895 99 L HN 0.287 nan 8.230 nan 0.000 0.433 100 A N -0.102 122.718 122.820 -0.000 0.000 1.927 100 A HA -0.307 4.013 4.320 -0.001 0.000 0.220 100 A C 2.289 179.873 177.584 -0.000 0.000 1.185 100 A CA 2.809 54.846 52.037 -0.000 0.000 0.639 100 A CB -1.150 17.849 19.000 -0.000 0.000 0.820 100 A HN 0.640 nan 8.150 nan 0.000 0.451 101 T N -2.062 112.492 114.554 -0.000 0.000 2.737 101 T HA 0.096 4.446 4.350 -0.001 0.000 0.265 101 T C 2.017 176.717 174.700 -0.000 0.000 1.038 101 T CA 1.711 63.811 62.100 -0.000 0.000 1.144 101 T CB -0.751 68.117 68.868 -0.000 0.000 0.866 101 T HN 0.652 nan 8.240 nan 0.000 0.434 102 A N 1.677 124.497 122.820 -0.000 0.000 1.877 102 A HA 0.127 4.447 4.320 -0.001 0.000 0.216 102 A C 2.488 180.072 177.584 -0.000 0.000 1.186 102 A CA 1.378 53.415 52.037 -0.000 0.000 0.620 102 A CB -1.026 17.974 19.000 -0.000 0.000 0.822 102 A HN 0.522 nan 8.150 nan 0.000 0.443 103 L N -1.049 120.174 121.223 -0.000 0.000 2.046 103 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 103 L C 2.956 179.826 176.870 -0.000 0.000 1.077 103 L CA 1.618 56.458 54.840 -0.000 0.000 0.747 103 L CB -0.515 41.544 42.059 -0.000 0.000 0.896 103 L HN 0.518 nan 8.230 nan 0.000 0.432 104 Q N -0.212 119.588 119.800 -0.000 0.000 2.061 104 Q HA -0.288 4.052 4.340 -0.001 0.000 0.204 104 Q C 2.256 178.256 176.000 -0.000 0.000 0.984 104 Q CA 1.723 57.526 55.803 -0.000 0.000 0.846 104 Q CB -0.044 28.694 28.738 -0.000 0.000 0.902 104 Q HN 0.327 nan 8.270 nan 0.000 0.421 105 K N 0.556 120.956 120.400 -0.000 0.000 2.103 105 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 105 K C 2.054 178.654 176.600 -0.000 0.000 1.048 105 K CA 0.874 57.161 56.287 -0.000 0.000 0.930 105 K CB -0.132 32.368 32.500 -0.000 0.000 0.716 105 K HN 0.192 nan 8.250 nan 0.000 0.444 106 L N 0.953 122.176 121.223 -0.000 0.000 1.976 106 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 106 L C 2.211 179.081 176.870 -0.000 0.000 1.071 106 L CA 1.654 56.494 54.840 -0.000 0.000 0.746 106 L CB -0.281 41.778 42.059 -0.000 0.000 0.890 106 L HN 0.320 nan 8.230 nan 0.000 0.432 107 E N -0.480 119.720 120.200 -0.000 0.000 2.097 107 E HA -0.289 4.061 4.350 -0.001 0.000 0.196 107 E C 2.017 178.616 176.600 -0.000 0.000 1.000 107 E CA 1.568 57.967 56.400 -0.000 0.000 0.804 107 E CB -0.042 29.658 29.700 -0.000 0.000 0.740 107 E HN 0.557 nan 8.360 nan 0.000 0.454 108 E N 0.234 120.434 120.200 -0.000 0.000 2.028 108 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 108 E C 2.128 178.728 176.600 -0.000 0.000 0.988 108 E CA 0.865 57.264 56.400 -0.000 0.000 0.799 108 E CB -0.113 29.587 29.700 -0.000 0.000 0.755 108 E HN 0.219 nan 8.360 nan 0.000 0.447 109 A N 1.282 124.102 122.820 -0.000 0.000 1.902 109 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 109 A C 1.960 179.544 177.584 -0.000 0.000 1.181 109 A CA 1.557 53.594 52.037 -0.000 0.000 0.623 109 A CB -0.456 18.543 19.000 -0.000 0.000 0.818 109 A HN 0.190 nan 8.150 nan 0.000 0.443 110 E N -0.403 119.796 120.200 -0.000 0.000 2.051 110 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 110 E C 2.112 178.712 176.600 -0.000 0.000 0.991 110 E CA 1.344 57.743 56.400 -0.000 0.000 0.799 110 E CB -0.106 29.594 29.700 -0.000 0.000 0.748 110 E HN 0.554 nan 8.360 nan 0.000 0.449 111 K N -0.000 120.400 120.400 -0.000 0.000 2.032 111 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 111 K C 2.158 178.757 176.600 -0.000 0.000 1.048 111 K CA 1.172 57.459 56.287 -0.000 0.000 0.927 111 K CB -0.196 32.303 32.500 -0.000 0.000 0.712 111 K HN 0.072 nan 8.250 nan 0.000 0.441 112 A N 1.290 124.109 122.820 -0.000 0.000 1.908 112 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 112 A C 2.329 179.912 177.584 -0.000 0.000 1.181 112 A CA 2.090 54.127 52.037 -0.000 0.000 0.627 112 A CB -0.739 18.261 19.000 -0.000 0.000 0.818 112 A HN 0.410 nan 8.150 nan 0.000 0.445 113 A N 1.226 124.046 122.820 -0.000 0.000 1.865 113 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 113 A C 1.759 179.343 177.584 -0.000 0.000 1.191 113 A CA 2.290 54.327 52.037 -0.000 0.000 0.623 113 A CB -0.943 18.057 19.000 -0.000 0.000 0.826 113 A HN 0.725 nan 8.150 nan 0.000 0.444 114 D N -0.363 120.036 120.400 -0.000 0.000 2.123 114 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 114 D C 1.636 177.935 176.300 -0.000 0.000 0.992 114 D CA 1.730 55.730 54.000 -0.000 0.000 0.833 114 D CB -0.702 40.098 40.800 -0.000 0.000 0.954 114 D HN 0.640 nan 8.370 nan 0.000 0.455 115 E N -0.012 120.187 120.200 -0.000 0.000 2.051 115 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 115 E C 2.167 178.767 176.600 -0.001 0.000 0.991 115 E CA 1.246 57.645 56.400 -0.001 0.000 0.799 115 E CB -0.093 29.606 29.700 -0.001 0.000 0.748 115 E HN 0.207 nan 8.360 nan 0.000 0.449 116 S N 0.395 116.095 115.700 -0.001 0.000 2.399 116 S HA -0.158 4.311 4.470 -0.001 0.000 0.231 116 S C 1.759 176.359 174.600 -0.001 0.000 1.022 116 S CA 0.844 59.043 58.200 -0.001 0.000 0.983 116 S CB -0.094 63.105 63.200 -0.001 0.000 0.803 116 S HN 0.247 nan 8.310 nan 0.000 0.480 117 E N 0.651 120.850 120.200 -0.001 0.000 2.051 117 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 117 E C 2.422 179.022 176.600 -0.001 0.000 0.991 117 E CA 0.757 57.156 56.400 -0.001 0.000 0.799 117 E CB -0.037 29.663 29.700 -0.001 0.000 0.748 117 E HN 0.304 nan 8.360 nan 0.000 0.449 118 R N -0.300 120.200 120.500 -0.001 0.000 2.083 118 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 118 R C 2.439 178.739 176.300 -0.001 0.000 1.137 118 R CA 1.393 57.493 56.100 -0.001 0.000 0.951 118 R CB -0.513 29.786 30.300 -0.001 0.000 0.851 118 R HN 0.214 nan 8.270 nan 0.000 0.434 119 G N 0.687 109.487 108.800 -0.001 0.000 2.440 119 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.218 119 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.218 119 G C 1.395 176.294 174.900 -0.001 0.000 1.154 119 G CA 0.867 45.967 45.100 -0.001 0.000 0.767 119 G HN 0.270 nan 8.290 nan 0.000 0.552 120 M N 0.065 119.664 119.600 -0.001 0.000 2.073 120 M HA -0.076 4.403 4.480 -0.001 0.000 0.258 120 M C 2.540 178.839 176.300 -0.001 0.000 1.070 120 M CA 2.219 57.519 55.300 -0.001 0.000 1.103 120 M CB -0.193 32.407 32.600 -0.001 0.000 1.321 120 M HN 0.215 nan 8.290 nan 0.000 0.405 121 K N -0.740 119.660 120.400 -0.001 0.000 2.020 121 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 121 K C 1.792 178.392 176.600 -0.001 0.000 1.050 121 K CA 2.036 58.322 56.287 -0.001 0.000 0.929 121 K CB -0.453 32.046 32.500 -0.001 0.000 0.714 121 K HN 0.290 nan 8.250 nan 0.000 0.443 122 V N 1.002 120.915 119.914 -0.001 0.000 2.343 122 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 122 V C 2.161 178.254 176.094 -0.001 0.000 1.051 122 V CA 1.764 64.064 62.300 -0.001 0.000 1.036 122 V CB -0.209 31.613 31.823 -0.001 0.000 0.654 122 V HN 0.357 nan 8.190 nan 0.000 0.451 123 I N -0.245 120.324 120.570 -0.001 0.000 2.394 123 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 123 I C 2.342 178.459 176.117 -0.001 0.000 1.136 123 I CA 1.801 63.101 61.300 -0.001 0.000 1.425 123 I CB -0.247 37.752 38.000 -0.001 0.000 1.079 123 I HN 0.400 nan 8.210 nan 0.000 0.425 124 E N -0.389 119.810 120.200 -0.001 0.000 2.051 124 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 124 E C 2.282 178.881 176.600 -0.001 0.000 0.991 124 E CA 1.525 57.924 56.400 -0.001 0.000 0.799 124 E CB -0.041 29.659 29.700 -0.001 0.000 0.748 124 E HN 0.443 nan 8.360 nan 0.000 0.449 125 S N 0.040 115.740 115.700 -0.001 0.000 2.359 125 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 125 S C 1.855 176.454 174.600 -0.001 0.000 1.035 125 S CA 1.022 59.221 58.200 -0.001 0.000 1.018 125 S CB -0.183 63.016 63.200 -0.001 0.000 0.876 125 S HN 0.237 nan 8.310 nan 0.000 0.448 126 R N 0.757 121.257 120.500 -0.001 0.000 2.080 126 R HA -0.090 4.249 4.340 -0.001 0.000 0.236 126 R C 2.605 178.904 176.300 -0.002 0.000 1.137 126 R CA 1.338 57.437 56.100 -0.001 0.000 0.943 126 R CB -0.593 29.706 30.300 -0.001 0.000 0.846 126 R HN 0.411 nan 8.270 nan 0.000 0.431 127 A N 0.819 123.638 122.820 -0.002 0.000 1.917 127 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 127 A C 2.054 179.637 177.584 -0.002 0.000 1.182 127 A CA 1.571 53.607 52.037 -0.002 0.000 0.633 127 A CB -0.545 18.454 19.000 -0.002 0.000 0.819 127 A HN 0.412 nan 8.150 nan 0.000 0.448 128 Q N -0.968 118.831 119.800 -0.002 0.000 2.050 128 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 128 Q C 2.285 178.284 176.000 -0.002 0.000 0.980 128 Q CA 1.840 57.642 55.803 -0.002 0.000 0.840 128 Q CB -0.163 28.574 28.738 -0.001 0.000 0.898 128 Q HN 0.717 nan 8.270 nan 0.000 0.424 129 K N 0.437 120.836 120.400 -0.002 0.000 2.063 129 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 129 K C 1.566 178.165 176.600 -0.002 0.000 1.048 129 K CA 1.941 58.227 56.287 -0.002 0.000 0.928 129 K CB 0.018 32.517 32.500 -0.001 0.000 0.713 129 K HN 0.306 nan 8.250 nan 0.000 0.442 130 D N -0.280 120.118 120.400 -0.002 0.000 2.085 130 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 130 D C 1.638 177.936 176.300 -0.003 0.000 0.981 130 D CA 1.010 55.009 54.000 -0.002 0.000 0.834 130 D CB -0.566 40.232 40.800 -0.003 0.000 0.992 130 D HN 0.242 nan 8.370 nan 0.000 0.457 131 E N 0.492 120.691 120.200 -0.003 0.000 2.164 131 E HA -0.322 4.028 4.350 -0.001 0.000 0.206 131 E C 2.046 178.645 176.600 -0.003 0.000 1.032 131 E CA 1.658 58.056 56.400 -0.003 0.000 0.832 131 E CB -0.091 29.607 29.700 -0.003 0.000 0.742 131 E HN 0.460 nan 8.360 nan 0.000 0.460 132 E N 0.117 120.316 120.200 -0.002 0.000 2.058 132 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 132 E C 2.122 178.720 176.600 -0.003 0.000 0.997 132 E CA 1.090 57.489 56.400 -0.002 0.000 0.801 132 E CB -0.003 29.696 29.700 -0.002 0.000 0.746 132 E HN 0.147 nan 8.360 nan 0.000 0.450 133 K N 0.231 120.630 120.400 -0.003 0.000 2.044 133 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 133 K C 2.213 178.811 176.600 -0.004 0.000 1.049 133 K CA 1.384 57.669 56.287 -0.003 0.000 0.927 133 K CB -0.168 32.330 32.500 -0.003 0.000 0.713 133 K HN 0.137 nan 8.250 nan 0.000 0.443 134 M N 0.989 120.586 119.600 -0.004 0.000 2.065 134 M HA -0.249 4.231 4.480 -0.001 0.000 0.259 134 M C 1.940 178.237 176.300 -0.006 0.000 1.071 134 M CA 1.762 57.059 55.300 -0.005 0.000 1.109 134 M CB -0.079 32.518 32.600 -0.006 0.000 1.313 134 M HN 0.132 nan 8.290 nan 0.000 0.408 135 E N -0.033 120.164 120.200 -0.005 0.000 2.097 135 E HA -0.272 4.078 4.350 -0.001 0.000 0.196 135 E C 1.915 178.512 176.600 -0.005 0.000 1.000 135 E CA 1.774 58.171 56.400 -0.005 0.000 0.804 135 E CB -0.336 29.361 29.700 -0.004 0.000 0.740 135 E HN 0.577 nan 8.360 nan 0.000 0.454 136 I N 0.817 121.385 120.570 -0.004 0.000 2.315 136 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 136 I C 2.358 178.472 176.117 -0.004 0.000 1.117 136 I CA 1.247 62.545 61.300 -0.003 0.000 1.404 136 I CB 0.077 38.075 38.000 -0.002 0.000 1.071 136 I HN 0.141 nan 8.210 nan 0.000 0.419 137 Q N 0.081 119.878 119.800 -0.005 0.000 1.990 137 Q HA -0.297 4.042 4.340 -0.001 0.000 0.200 137 Q C 2.105 178.100 176.000 -0.009 0.000 0.980 137 Q CA 2.011 57.811 55.803 -0.006 0.000 0.832 137 Q CB -0.267 28.467 28.738 -0.006 0.000 0.897 137 Q HN 0.467 nan 8.270 nan 0.000 0.427 138 E N 0.587 120.781 120.200 -0.011 0.000 2.164 138 E HA -0.272 4.077 4.350 -0.001 0.000 0.206 138 E C 1.860 178.450 176.600 -0.017 0.000 1.032 138 E CA 1.452 57.843 56.400 -0.015 0.000 0.832 138 E CB -0.169 29.522 29.700 -0.014 0.000 0.742 138 E HN 0.348 nan 8.360 nan 0.000 0.460 139 I N 0.307 120.870 120.570 -0.012 0.000 2.233 139 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 139 I C 2.477 178.591 176.117 -0.006 0.000 1.093 139 I CA 1.210 62.504 61.300 -0.009 0.000 1.380 139 I CB -0.060 37.938 38.000 -0.004 0.000 1.067 139 I HN 0.190 nan 8.210 nan 0.000 0.413 140 Q N 0.097 119.894 119.800 -0.004 0.000 2.308 140 Q HA -0.215 4.125 4.340 -0.001 0.000 0.209 140 Q C 1.972 177.971 176.000 -0.002 0.000 0.985 140 Q CA 1.512 57.315 55.803 -0.000 0.000 0.881 140 Q CB -0.023 28.714 28.738 -0.001 0.000 0.917 140 Q HN 0.594 nan 8.270 nan 0.000 0.443 141 L N -1.092 120.125 121.223 -0.010 0.000 2.253 141 L HA -0.013 4.326 4.340 -0.001 0.000 0.205 141 L C 2.129 178.981 176.870 -0.031 0.000 1.078 141 L CA 0.424 55.254 54.840 -0.016 0.000 0.805 141 L CB -0.315 41.732 42.059 -0.021 0.000 0.963 141 L HN -0.083 nan 8.230 nan 0.000 0.459 142 K N 0.728 121.100 120.400 -0.047 0.000 2.113 142 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 142 K C 1.975 178.545 176.600 -0.049 0.000 1.047 142 K CA 1.647 57.878 56.287 -0.094 0.000 0.928 142 K CB -0.084 32.361 32.500 -0.092 0.000 0.716 142 K HN 0.379 nan 8.250 nan 0.000 0.446 143 E N 0.274 120.479 120.200 0.008 0.000 2.007 143 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 143 E C 2.122 178.755 176.600 0.056 0.000 0.999 143 E CA 1.087 57.519 56.400 0.052 0.000 0.811 143 E CB -0.145 29.577 29.700 0.035 0.000 0.762 143 E HN 0.315 nan 8.360 nan 0.000 0.450 144 A N 1.653 124.489 122.820 0.027 0.000 1.892 144 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 144 A C 2.022 179.624 177.584 0.030 0.000 1.188 144 A CA 1.702 53.752 52.037 0.023 0.000 0.631 144 A CB -0.425 18.579 19.000 0.006 0.000 0.822 144 A HN 0.057 nan 8.150 nan 0.000 0.447 145 K N -1.702 118.709 120.400 0.018 0.000 2.026 145 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 145 K C 2.152 178.805 176.600 0.089 0.000 1.048 145 K CA 1.568 57.867 56.287 0.020 0.000 0.929 145 K CB -0.328 32.157 32.500 -0.025 0.000 0.713 145 K HN 0.565 nan 8.250 nan 0.000 0.439 146 H N 0.536 119.607 119.070 0.002 0.000 2.353 146 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 146 H C 1.962 177.294 175.328 0.008 0.000 1.090 146 H CA 1.139 57.190 56.048 0.005 0.000 1.327 146 H CB -0.204 29.561 29.762 0.005 0.000 1.383 146 H HN 0.157 nan 8.280 nan 0.000 0.508 147 I N 0.036 120.682 120.570 0.127 0.000 2.394 147 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 147 I C 2.360 178.507 176.117 0.050 0.000 1.136 147 I CA 0.957 62.293 61.300 0.061 0.000 1.425 147 I CB -0.176 37.851 38.000 0.045 0.000 1.079 147 I HN 0.231 nan 8.210 nan 0.000 0.425 148 A N 0.236 123.084 122.820 0.047 0.000 1.877 148 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 148 A C 2.176 179.786 177.584 0.044 0.000 1.186 148 A CA 1.969 54.022 52.037 0.027 0.000 0.620 148 A CB -0.674 18.335 19.000 0.015 0.000 0.822 148 A HN 0.519 nan 8.150 nan 0.000 0.443 149 E N -0.123 120.118 120.200 0.068 0.000 2.106 149 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 149 E C 1.719 178.348 176.600 0.049 0.000 0.984 149 E CA 1.194 57.636 56.400 0.070 0.000 0.806 149 E CB -0.234 29.532 29.700 0.109 0.000 0.750 149 E HN 0.881 nan 8.360 nan 0.000 0.458 150 D N 0.941 121.359 120.400 0.029 0.000 2.144 150 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 150 D C 1.805 178.131 176.300 0.043 0.000 0.978 150 D CA 1.378 55.382 54.000 0.007 0.000 0.833 150 D CB -0.289 40.495 40.800 -0.027 0.000 0.961 150 D HN 0.131 nan 8.370 nan 0.000 0.470 151 A N 1.727 124.590 122.820 0.071 0.000 1.828 151 A HA -0.216 4.104 4.320 -0.001 0.000 0.215 151 A C 1.935 179.627 177.584 0.180 0.000 1.203 151 A CA 2.398 54.519 52.037 0.141 0.000 0.614 151 A CB -1.264 17.816 19.000 0.132 0.000 0.844 151 A HN 0.433 nan 8.150 nan 0.000 0.445 152 D N -0.743 119.743 120.400 0.143 0.000 2.389 152 D HA -0.170 4.469 4.640 -0.001 0.000 0.221 152 D C 1.681 178.037 176.300 0.093 0.000 0.974 152 D CA 1.228 55.312 54.000 0.141 0.000 0.923 152 D CB -0.369 40.480 40.800 0.083 0.000 0.892 152 D HN 0.544 nan 8.370 nan 0.000 0.518 153 R N -0.101 120.438 120.500 0.064 0.000 2.064 153 R HA 0.068 4.407 4.340 -0.001 0.000 0.221 153 R C 2.227 178.539 176.300 0.021 0.000 1.136 153 R CA 0.760 56.881 56.100 0.036 0.000 0.980 153 R CB -0.128 30.184 30.300 0.020 0.000 0.876 153 R HN 0.090 nan 8.270 nan 0.000 0.437 154 K N -0.088 120.322 120.400 0.017 0.000 2.144 154 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 154 K C 1.637 178.206 176.600 -0.053 0.000 1.047 154 K CA 1.792 58.072 56.287 -0.013 0.000 0.927 154 K CB -0.142 32.356 32.500 -0.003 0.000 0.716 154 K HN 0.186 nan 8.250 nan 0.000 0.454 155 Y N 0.623 120.922 120.300 -0.002 0.000 2.084 155 Y HA -0.185 4.365 4.550 -0.000 0.000 0.279 155 Y C 2.418 178.318 175.900 -0.001 0.000 1.119 155 Y CA 1.642 59.742 58.100 -0.001 0.000 1.101 155 Y CB -0.206 38.256 38.460 0.002 0.000 0.989 155 Y HN 0.137 nan 8.280 nan 0.000 0.484 156 E N 0.094 120.286 120.200 -0.014 0.000 2.160 156 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 156 E C 1.934 178.525 176.600 -0.015 0.000 0.991 156 E CA 1.388 57.785 56.400 -0.005 0.000 0.810 156 E CB -0.104 29.603 29.700 0.013 0.000 0.742 156 E HN 0.595 nan 8.360 nan 0.000 0.466 157 E N 0.164 120.353 120.200 -0.019 0.000 2.006 157 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 157 E C 2.271 178.850 176.600 -0.035 0.000 0.993 157 E CA 0.907 57.294 56.400 -0.022 0.000 0.808 157 E CB -0.105 29.583 29.700 -0.021 0.000 0.764 157 E HN 0.038 nan 8.360 nan 0.000 0.449 158 V N 1.419 121.301 119.914 -0.054 0.000 2.282 158 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 158 V C 2.317 178.374 176.094 -0.062 0.000 1.057 158 V CA 2.129 64.389 62.300 -0.066 0.000 1.032 158 V CB -0.634 31.129 31.823 -0.100 0.000 0.645 158 V HN 0.373 nan 8.190 nan 0.000 0.447 159 A N -0.849 121.932 122.820 -0.065 0.000 1.908 159 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 159 A C 2.347 179.915 177.584 -0.026 0.000 1.181 159 A CA 2.078 54.089 52.037 -0.044 0.000 0.627 159 A CB -0.576 18.402 19.000 -0.036 0.000 0.818 159 A HN 0.519 nan 8.150 nan 0.000 0.445 160 R N -0.766 119.721 120.500 -0.021 0.000 2.075 160 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 160 R C 2.344 178.635 176.300 -0.016 0.000 1.126 160 R CA 1.623 57.714 56.100 -0.014 0.000 0.963 160 R CB -0.225 30.069 30.300 -0.011 0.000 0.858 160 R HN 0.565 nan 8.270 nan 0.000 0.435 161 K N 0.722 121.109 120.400 -0.021 0.000 2.103 161 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 161 K C 2.070 178.658 176.600 -0.020 0.000 1.048 161 K CA 1.043 57.318 56.287 -0.020 0.000 0.930 161 K CB -0.064 32.421 32.500 -0.025 0.000 0.716 161 K HN 0.152 nan 8.250 nan 0.000 0.444 162 L N 0.223 121.431 121.223 -0.025 0.000 1.976 162 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 162 L C 2.289 179.150 176.870 -0.015 0.000 1.071 162 L CA 1.226 56.053 54.840 -0.022 0.000 0.746 162 L CB -0.389 41.654 42.059 -0.027 0.000 0.890 162 L HN 0.076 nan 8.230 nan 0.000 0.432 163 V N 0.021 119.927 119.914 -0.013 0.000 2.380 163 V HA -0.338 3.781 4.120 -0.001 0.000 0.251 163 V C 2.277 178.366 176.094 -0.008 0.000 1.063 163 V CA 2.117 64.412 62.300 -0.009 0.000 1.055 163 V CB -0.085 31.734 31.823 -0.007 0.000 0.657 163 V HN 0.396 nan 8.190 nan 0.000 0.455 164 I N -0.977 119.588 120.570 -0.009 0.000 2.233 164 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 164 I C 2.000 178.112 176.117 -0.008 0.000 1.093 164 I CA 1.676 62.972 61.300 -0.008 0.000 1.380 164 I CB -0.033 37.963 38.000 -0.008 0.000 1.067 164 I HN 0.251 nan 8.210 nan 0.000 0.413 165 I N 0.208 120.772 120.570 -0.010 0.000 3.001 165 I HA -0.208 3.961 4.170 -0.001 0.000 0.268 165 I C 2.166 178.278 176.117 -0.008 0.000 1.267 165 I CA 1.045 62.340 61.300 -0.009 0.000 1.472 165 I CB -0.138 37.856 38.000 -0.011 0.000 1.089 165 I HN 0.267 nan 8.210 nan 0.000 0.468 166 E N -0.594 119.601 120.200 -0.008 0.000 2.112 166 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 166 E C 2.250 178.847 176.600 -0.005 0.000 0.979 166 E CA 0.926 57.322 56.400 -0.007 0.000 0.814 166 E CB 0.144 29.840 29.700 -0.007 0.000 0.762 166 E HN 0.356 nan 8.360 nan 0.000 0.460 167 S N 1.173 116.869 115.700 -0.005 0.000 2.355 167 S HA -0.161 4.309 4.470 -0.001 0.000 0.222 167 S C 1.411 176.009 174.600 -0.004 0.000 1.031 167 S CA 1.420 59.618 58.200 -0.004 0.000 0.993 167 S CB -0.315 62.883 63.200 -0.004 0.000 0.859 167 S HN 0.458 nan 8.310 nan 0.000 0.453 168 D N 1.757 122.154 120.400 -0.004 0.000 2.311 168 D HA -0.121 4.518 4.640 -0.001 0.000 0.212 168 D C 1.637 177.935 176.300 -0.004 0.000 0.972 168 D CA 0.711 54.708 54.000 -0.004 0.000 0.887 168 D CB -0.626 40.171 40.800 -0.005 0.000 0.915 168 D HN 0.377 nan 8.370 nan 0.000 0.497 169 L N 0.124 121.344 121.223 -0.004 0.000 2.007 169 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 169 L C 2.621 179.489 176.870 -0.003 0.000 1.073 169 L CA 1.404 56.242 54.840 -0.004 0.000 0.744 169 L CB -0.613 41.444 42.059 -0.004 0.000 0.898 169 L HN -0.037 nan 8.230 nan 0.000 0.435 170 E N 0.063 120.261 120.200 -0.003 0.000 2.130 170 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 170 E C 2.356 178.954 176.600 -0.002 0.000 0.998 170 E CA 1.157 57.556 56.400 -0.002 0.000 0.806 170 E CB -0.091 29.608 29.700 -0.002 0.000 0.738 170 E HN 0.358 nan 8.360 nan 0.000 0.459 171 R N 0.224 120.723 120.500 -0.002 0.000 2.070 171 R HA -0.128 4.212 4.340 -0.001 0.000 0.233 171 R C 2.452 178.751 176.300 -0.002 0.000 1.137 171 R CA 1.220 57.319 56.100 -0.002 0.000 0.945 171 R CB -0.363 29.936 30.300 -0.002 0.000 0.845 171 R HN 0.124 nan 8.270 nan 0.000 0.430 172 A N 1.181 123.999 122.820 -0.002 0.000 1.883 172 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 172 A C 1.971 179.553 177.584 -0.002 0.000 1.186 172 A CA 1.579 53.615 52.037 -0.002 0.000 0.624 172 A CB -0.485 18.513 19.000 -0.003 0.000 0.822 172 A HN 0.362 nan 8.150 nan 0.000 0.444 173 E N -0.603 119.596 120.200 -0.002 0.000 2.058 173 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 173 E C 2.110 178.709 176.600 -0.002 0.000 0.997 173 E CA 1.387 57.786 56.400 -0.002 0.000 0.801 173 E CB -0.181 29.518 29.700 -0.002 0.000 0.746 173 E HN 0.728 nan 8.360 nan 0.000 0.450 174 E N 0.323 120.523 120.200 -0.001 0.000 2.058 174 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 174 E C 2.233 178.832 176.600 -0.001 0.000 0.997 174 E CA 0.866 57.265 56.400 -0.001 0.000 0.801 174 E CB -0.035 29.664 29.700 -0.001 0.000 0.746 174 E HN 0.110 nan 8.360 nan 0.000 0.450 175 R N 0.092 120.591 120.500 -0.001 0.000 2.083 175 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 175 R C 2.373 178.672 176.300 -0.001 0.000 1.137 175 R CA 1.123 57.222 56.100 -0.001 0.000 0.951 175 R CB -0.300 29.999 30.300 -0.001 0.000 0.851 175 R HN 0.123 nan 8.270 nan 0.000 0.434 176 A N 1.167 123.986 122.820 -0.001 0.000 1.873 176 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 176 A C 1.946 179.530 177.584 -0.001 0.000 1.193 176 A CA 1.739 53.775 52.037 -0.001 0.000 0.629 176 A CB -0.596 18.403 19.000 -0.001 0.000 0.826 176 A HN 0.386 nan 8.150 nan 0.000 0.447 177 E N -0.466 119.734 120.200 -0.001 0.000 2.070 177 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 177 E C 2.052 178.652 176.600 -0.001 0.000 1.004 177 E CA 1.354 57.754 56.400 -0.001 0.000 0.805 177 E CB -0.306 29.393 29.700 -0.001 0.000 0.744 177 E HN 0.632 nan 8.360 nan 0.000 0.451 178 L N 0.358 121.581 121.223 -0.001 0.000 2.046 178 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 178 L C 2.630 179.500 176.870 -0.001 0.000 1.077 178 L CA 0.867 55.706 54.840 -0.001 0.000 0.747 178 L CB -0.327 41.731 42.059 -0.001 0.000 0.896 178 L HN 0.078 nan 8.230 nan 0.000 0.432 179 S N -0.712 114.987 115.700 -0.001 0.000 2.383 179 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 179 S C 1.854 176.453 174.600 -0.001 0.000 1.026 179 S CA 1.097 59.296 58.200 -0.001 0.000 0.981 179 S CB -0.076 63.124 63.200 -0.001 0.000 0.818 179 S HN 0.375 nan 8.310 nan 0.000 0.472 180 E N 0.314 120.514 120.200 -0.001 0.000 2.058 180 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 180 E C 2.249 178.849 176.600 -0.001 0.000 0.997 180 E CA 0.968 57.367 56.400 -0.001 0.000 0.801 180 E CB -0.406 29.294 29.700 -0.001 0.000 0.746 180 E HN 0.544 nan 8.360 nan 0.000 0.450 181 G N 1.299 110.098 108.800 -0.001 0.000 2.459 181 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 181 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 181 G C 1.467 176.367 174.900 -0.000 0.000 1.183 181 G CA 0.920 46.019 45.100 -0.000 0.000 0.776 181 G HN 0.133 nan 8.290 nan 0.000 0.552 182 K N -0.580 119.819 120.400 -0.000 0.000 2.044 182 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 182 K C 2.610 179.209 176.600 -0.000 0.000 1.049 182 K CA 1.348 57.635 56.287 -0.000 0.000 0.927 182 K CB -0.615 31.885 32.500 -0.000 0.000 0.713 182 K HN 0.358 nan 8.250 nan 0.000 0.443 183 C N 0.406 119.706 119.300 -0.000 0.000 2.393 183 C HA -0.216 4.243 4.460 -0.001 0.000 0.276 183 C C 2.841 177.831 174.990 -0.000 0.000 1.215 183 C CA 1.415 60.433 59.018 -0.000 0.000 1.743 183 C CB -0.993 26.746 27.740 -0.001 0.000 2.044 183 C HN 0.598 nan 8.230 nan 0.000 0.464 184 A N -0.349 122.471 122.820 -0.000 0.000 1.865 184 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 184 A C 2.046 179.630 177.584 -0.000 0.000 1.191 184 A CA 2.110 54.147 52.037 -0.000 0.000 0.623 184 A CB -0.912 18.088 19.000 -0.000 0.000 0.826 184 A HN 0.788 nan 8.150 nan 0.000 0.444 185 E N -0.475 119.725 120.200 -0.000 0.000 2.049 185 E HA -0.214 4.135 4.350 -0.001 0.000 0.198 185 E C 2.030 178.630 176.600 -0.000 0.000 1.007 185 E CA 1.490 57.890 56.400 -0.000 0.000 0.809 185 E CB -0.315 29.385 29.700 -0.000 0.000 0.749 185 E HN 0.641 nan 8.360 nan 0.000 0.450 186 L N 0.576 121.799 121.223 -0.000 0.000 1.994 186 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 186 L C 2.591 179.461 176.870 0.000 0.000 1.071 186 L CA 1.382 56.222 54.840 0.000 0.000 0.745 186 L CB -0.420 41.639 42.059 0.000 0.000 0.892 186 L HN 0.142 nan 8.230 nan 0.000 0.431 187 E N -0.064 120.136 120.200 -0.000 0.000 2.147 187 E HA -0.299 4.050 4.350 -0.001 0.000 0.199 187 E C 2.119 178.719 176.600 -0.000 0.000 1.005 187 E CA 1.575 57.974 56.400 -0.000 0.000 0.810 187 E CB 0.058 29.758 29.700 -0.000 0.000 0.736 187 E HN 0.427 nan 8.360 nan 0.000 0.460 188 E N 0.149 120.349 120.200 -0.000 0.000 2.028 188 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 188 E C 1.945 178.545 176.600 -0.000 0.000 0.988 188 E CA 0.931 57.331 56.400 -0.000 0.000 0.799 188 E CB 0.005 29.705 29.700 -0.000 0.000 0.755 188 E HN 0.253 nan 8.360 nan 0.000 0.447 189 E N 0.012 120.212 120.200 0.000 0.000 2.273 189 E HA -0.217 4.132 4.350 -0.001 0.000 0.198 189 E C 1.939 178.539 176.600 0.000 0.000 1.002 189 E CA 0.725 57.125 56.400 0.000 0.000 0.828 189 E CB 0.035 29.735 29.700 0.000 0.000 0.747 189 E HN 0.287 nan 8.360 nan 0.000 0.491 190 L N -0.241 120.982 121.223 0.000 0.000 2.145 190 L HA -0.037 4.303 4.340 -0.001 0.000 0.201 190 L C 2.292 179.162 176.870 0.000 0.000 1.075 190 L CA 0.573 55.413 54.840 0.000 0.000 0.773 190 L CB -0.338 41.721 42.059 0.000 0.000 0.936 190 L HN -0.118 nan 8.230 nan 0.000 0.451 191 K N 0.446 120.846 120.400 -0.000 0.000 2.113 191 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 191 K C 2.193 178.792 176.600 -0.001 0.000 1.047 191 K CA 2.199 58.486 56.287 -0.001 0.000 0.928 191 K CB -0.426 32.074 32.500 -0.001 0.000 0.716 191 K HN 0.531 nan 8.250 nan 0.000 0.446 192 T N -0.785 113.768 114.554 -0.000 0.000 2.737 192 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 192 T C 2.050 176.750 174.700 -0.000 0.000 1.038 192 T CA 1.127 63.227 62.100 -0.000 0.000 1.144 192 T CB -0.697 68.171 68.868 -0.000 0.000 0.866 192 T HN -0.004 nan 8.240 nan 0.000 0.434 193 V N 2.797 122.711 119.914 0.001 0.000 2.358 193 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 193 V C 3.077 179.172 176.094 0.001 0.000 1.047 193 V CA 2.538 64.839 62.300 0.001 0.000 1.035 193 V CB -1.037 30.787 31.823 0.002 0.000 0.658 193 V HN 0.880 nan 8.190 nan 0.000 0.452 194 T N -1.720 112.834 114.554 0.001 0.000 2.833 194 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 194 T C 1.792 176.492 174.700 -0.000 0.000 1.054 194 T CA 1.754 63.854 62.100 0.001 0.000 1.135 194 T CB -0.584 68.284 68.868 0.000 0.000 0.869 194 T HN 0.414 nan 8.240 nan 0.000 0.466 195 N N 1.780 120.480 118.700 -0.001 0.000 2.171 195 N HA -0.013 4.726 4.740 -0.001 0.000 0.184 195 N C 1.861 177.370 175.510 -0.002 0.000 1.021 195 N CA 0.715 53.764 53.050 -0.002 0.000 0.854 195 N CB -0.789 37.697 38.487 -0.002 0.000 0.994 195 N HN 0.275 nan 8.380 nan 0.000 0.426 196 N N 0.630 119.329 118.700 -0.001 0.000 2.258 196 N HA -0.089 4.651 4.740 -0.001 0.000 0.187 196 N C 1.542 177.052 175.510 -0.000 0.000 1.012 196 N CA 0.538 53.588 53.050 -0.001 0.000 0.870 196 N CB -0.140 38.347 38.487 0.001 0.000 0.977 196 N HN 0.330 nan 8.380 nan 0.000 0.434 197 L N 0.326 121.549 121.223 0.001 0.000 2.023 197 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 197 L C 2.186 179.057 176.870 0.001 0.000 1.073 197 L CA 0.936 55.777 54.840 0.002 0.000 0.745 197 L CB -0.418 41.642 42.059 0.002 0.000 0.900 197 L HN 0.059 nan 8.230 nan 0.000 0.435 198 K N -0.007 120.393 120.400 -0.001 0.000 2.127 198 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 198 K C 2.326 178.924 176.600 -0.004 0.000 1.047 198 K CA 1.695 57.980 56.287 -0.002 0.000 0.927 198 K CB -0.199 32.299 32.500 -0.003 0.000 0.716 198 K HN 0.170 nan 8.250 nan 0.000 0.450 199 S N 1.315 117.012 115.700 -0.006 0.000 2.343 199 S HA -0.094 4.376 4.470 -0.001 0.000 0.219 199 S C 1.969 176.565 174.600 -0.008 0.000 1.033 199 S CA 1.110 59.304 58.200 -0.009 0.000 1.014 199 S CB -0.226 62.968 63.200 -0.010 0.000 0.915 199 S HN 0.182 nan 8.310 nan 0.000 0.435 200 L N 1.138 122.361 121.223 -0.001 0.000 2.046 200 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 200 L C 2.660 179.537 176.870 0.011 0.000 1.077 200 L CA 1.399 56.242 54.840 0.006 0.000 0.747 200 L CB -0.469 41.596 42.059 0.011 0.000 0.896 200 L HN 0.373 nan 8.230 nan 0.000 0.432 201 E N 0.048 120.254 120.200 0.009 0.000 2.051 201 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 201 E C 2.251 178.857 176.600 0.009 0.000 0.991 201 E CA 1.245 57.652 56.400 0.011 0.000 0.799 201 E CB -0.049 29.656 29.700 0.008 0.000 0.748 201 E HN 0.466 nan 8.360 nan 0.000 0.449 202 A N 0.689 123.509 122.820 0.000 0.000 1.908 202 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 202 A C 2.094 179.669 177.584 -0.014 0.000 1.181 202 A CA 1.737 53.770 52.037 -0.007 0.000 0.627 202 A CB -0.622 18.369 19.000 -0.014 0.000 0.818 202 A HN 0.323 nan 8.150 nan 0.000 0.445 203 Q N -0.909 118.877 119.800 -0.022 0.000 2.061 203 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 203 Q C 2.448 178.451 176.000 0.006 0.000 0.984 203 Q CA 1.480 57.255 55.803 -0.047 0.000 0.846 203 Q CB -0.369 28.339 28.738 -0.049 0.000 0.902 203 Q HN 0.692 nan 8.270 nan 0.000 0.421 204 A N 1.054 123.903 122.820 0.047 0.000 1.865 204 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 204 A C 1.819 179.455 177.584 0.087 0.000 1.191 204 A CA 1.820 53.911 52.037 0.089 0.000 0.623 204 A CB -0.628 18.407 19.000 0.059 0.000 0.826 204 A HN 0.406 nan 8.150 nan 0.000 0.444 205 E N -0.572 119.658 120.200 0.050 0.000 2.058 205 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 205 E C 2.171 178.802 176.600 0.050 0.000 0.997 205 E CA 1.305 57.731 56.400 0.043 0.000 0.801 205 E CB -0.162 29.551 29.700 0.022 0.000 0.746 205 E HN 0.542 nan 8.360 nan 0.000 0.450 206 K N -0.037 120.381 120.400 0.030 0.000 2.044 206 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 206 K C 2.194 178.851 176.600 0.095 0.000 1.049 206 K CA 1.371 57.668 56.287 0.017 0.000 0.927 206 K CB -0.194 32.272 32.500 -0.056 0.000 0.713 206 K HN 0.128 nan 8.250 nan 0.000 0.443 207 Y N 1.393 121.695 120.300 0.003 0.000 2.114 207 Y HA -0.182 4.368 4.550 -0.001 0.000 0.284 207 Y C 2.676 178.583 175.900 0.012 0.000 1.143 207 Y CA 0.928 59.033 58.100 0.009 0.000 1.135 207 Y CB -0.769 37.698 38.460 0.013 0.000 0.980 207 Y HN 0.059 nan 8.280 nan 0.000 0.499 208 S N -0.080 115.717 115.700 0.163 0.000 2.380 208 S HA -0.318 4.151 4.470 -0.001 0.000 0.229 208 S C 1.940 176.579 174.600 0.065 0.000 1.043 208 S CA 1.788 60.036 58.200 0.080 0.000 1.038 208 S CB -0.437 62.797 63.200 0.057 0.000 0.872 208 S HN 0.553 nan 8.310 nan 0.000 0.456 209 Q N 0.281 120.120 119.800 0.065 0.000 2.167 209 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 209 Q C 2.281 178.305 176.000 0.040 0.000 0.970 209 Q CA 0.946 56.774 55.803 0.042 0.000 0.855 209 Q CB -0.084 28.671 28.738 0.028 0.000 0.911 209 Q HN 0.453 nan 8.270 nan 0.000 0.438 210 K N 0.760 121.205 120.400 0.076 0.000 2.057 210 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 210 K C 1.865 178.505 176.600 0.067 0.000 1.050 210 K CA 1.131 57.455 56.287 0.062 0.000 0.935 210 K CB 0.105 32.704 32.500 0.166 0.000 0.715 210 K HN 0.137 nan 8.250 nan 0.000 0.439 211 E N 0.990 121.237 120.200 0.079 0.000 2.023 211 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 211 E C 1.590 178.232 176.600 0.070 0.000 1.003 211 E CA 2.117 58.556 56.400 0.065 0.000 0.809 211 E CB -0.089 29.621 29.700 0.017 0.000 0.755 211 E HN 0.442 nan 8.360 nan 0.000 0.449 212 D N 0.379 120.807 120.400 0.047 0.000 2.133 212 D HA -0.237 4.402 4.640 -0.001 0.000 0.195 212 D C 1.746 178.074 176.300 0.045 0.000 0.997 212 D CA 1.423 55.447 54.000 0.039 0.000 0.840 212 D CB -0.371 40.445 40.800 0.026 0.000 0.947 212 D HN 0.112 nan 8.370 nan 0.000 0.452 213 K N -1.015 119.403 120.400 0.029 0.000 2.009 213 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 213 K C 2.228 178.870 176.600 0.071 0.000 1.049 213 K CA 1.378 57.669 56.287 0.007 0.000 0.929 213 K CB -0.409 32.049 32.500 -0.070 0.000 0.714 213 K HN 0.162 nan 8.250 nan 0.000 0.440 214 Y N 1.468 121.773 120.300 0.007 0.000 2.293 214 Y HA -0.152 4.397 4.550 -0.001 0.000 0.291 214 Y C 2.292 178.190 175.900 -0.004 0.000 1.137 214 Y CA 0.920 59.021 58.100 0.002 0.000 1.202 214 Y CB -0.352 38.108 38.460 -0.001 0.000 0.990 214 Y HN 0.245 nan 8.280 nan 0.000 0.537 215 E N 0.019 120.312 120.200 0.155 0.000 2.077 215 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 215 E C 1.963 178.599 176.600 0.061 0.000 0.989 215 E CA 1.402 57.845 56.400 0.072 0.000 0.800 215 E CB 0.004 29.733 29.700 0.048 0.000 0.746 215 E HN 0.521 nan 8.360 nan 0.000 0.452 216 E N 0.242 120.481 120.200 0.064 0.000 2.051 216 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 216 E C 2.116 178.752 176.600 0.060 0.000 0.991 216 E CA 1.121 57.550 56.400 0.049 0.000 0.799 216 E CB -0.013 29.709 29.700 0.037 0.000 0.748 216 E HN 0.322 nan 8.360 nan 0.000 0.449 217 E N 0.665 120.923 120.200 0.097 0.000 2.118 217 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 217 E C 2.199 178.847 176.600 0.081 0.000 0.992 217 E CA 0.680 57.146 56.400 0.109 0.000 0.804 217 E CB -0.108 29.710 29.700 0.197 0.000 0.741 217 E HN 0.276 nan 8.360 nan 0.000 0.458 218 I N 1.059 121.668 120.570 0.064 0.000 2.226 218 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 218 I C 2.228 178.350 176.117 0.009 0.000 1.100 218 I CA 1.325 62.631 61.300 0.009 0.000 1.374 218 I CB 0.031 38.015 38.000 -0.026 0.000 1.057 218 I HN 0.028 nan 8.210 nan 0.000 0.413 219 K N 0.044 120.454 120.400 0.016 0.000 2.020 219 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 219 K C 2.049 178.656 176.600 0.012 0.000 1.050 219 K CA 1.989 58.283 56.287 0.011 0.000 0.929 219 K CB -0.384 32.124 32.500 0.014 0.000 0.714 219 K HN 0.259 nan 8.250 nan 0.000 0.443 220 V N 1.569 121.494 119.914 0.019 0.000 2.407 220 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 220 V C 2.086 178.189 176.094 0.015 0.000 1.055 220 V CA 1.490 63.801 62.300 0.018 0.000 1.049 220 V CB -0.180 31.657 31.823 0.024 0.000 0.662 220 V HN 0.289 nan 8.190 nan 0.000 0.455 221 L N -1.191 120.042 121.223 0.017 0.000 2.156 221 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 221 L C 2.604 179.475 176.870 0.002 0.000 1.095 221 L CA 1.413 56.260 54.840 0.011 0.000 0.770 221 L CB -0.497 41.569 42.059 0.011 0.000 0.914 221 L HN 0.236 nan 8.230 nan 0.000 0.439 222 S N 0.032 115.731 115.700 -0.002 0.000 2.383 222 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 222 S C 1.517 176.114 174.600 -0.005 0.000 1.026 222 S CA 1.554 59.750 58.200 -0.006 0.000 0.981 222 S CB -0.222 62.972 63.200 -0.009 0.000 0.818 222 S HN 0.670 nan 8.310 nan 0.000 0.472 223 D N 1.099 121.498 120.400 -0.001 0.000 2.097 223 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 223 D C 1.753 178.052 176.300 -0.001 0.000 0.984 223 D CA 1.091 55.091 54.000 -0.001 0.000 0.826 223 D CB -0.501 40.300 40.800 0.001 0.000 0.973 223 D HN 0.196 nan 8.370 nan 0.000 0.460 224 K N -0.149 120.252 120.400 0.003 0.000 2.113 224 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 224 K C 2.223 178.824 176.600 0.002 0.000 1.047 224 K CA 0.846 57.135 56.287 0.004 0.000 0.928 224 K CB -0.300 32.204 32.500 0.007 0.000 0.716 224 K HN 0.252 nan 8.250 nan 0.000 0.446 225 L N 0.967 122.189 121.223 -0.001 0.000 1.961 225 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 225 L C 2.360 179.225 176.870 -0.009 0.000 1.072 225 L CA 1.605 56.442 54.840 -0.005 0.000 0.749 225 L CB -0.319 41.736 42.059 -0.008 0.000 0.889 225 L HN 0.188 nan 8.230 nan 0.000 0.432 226 K N -0.335 120.057 120.400 -0.013 0.000 2.089 226 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 226 K C 1.896 178.484 176.600 -0.020 0.000 1.048 226 K CA 1.974 58.249 56.287 -0.020 0.000 0.926 226 K CB -0.184 32.304 32.500 -0.021 0.000 0.714 226 K HN 0.435 nan 8.250 nan 0.000 0.448 227 E N 0.166 120.360 120.200 -0.011 0.000 2.031 227 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 227 E C 2.141 178.742 176.600 0.002 0.000 0.994 227 E CA 1.108 57.505 56.400 -0.004 0.000 0.800 227 E CB -0.161 29.541 29.700 0.003 0.000 0.752 227 E HN 0.348 nan 8.360 nan 0.000 0.447 228 A N 1.433 124.255 122.820 0.004 0.000 1.883 228 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 228 A C 2.014 179.601 177.584 0.006 0.000 1.186 228 A CA 1.773 53.815 52.037 0.008 0.000 0.624 228 A CB -0.558 18.446 19.000 0.006 0.000 0.822 228 A HN 0.201 nan 8.150 nan 0.000 0.444 229 E N -0.847 119.350 120.200 -0.004 0.000 2.031 229 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 229 E C 2.341 178.929 176.600 -0.020 0.000 0.994 229 E CA 1.956 58.350 56.400 -0.010 0.000 0.800 229 E CB -0.261 29.429 29.700 -0.017 0.000 0.752 229 E HN 0.841 nan 8.360 nan 0.000 0.447 230 T N -0.545 113.985 114.554 -0.039 0.000 2.699 230 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 230 T C 1.907 176.576 174.700 -0.051 0.000 1.036 230 T CA 1.261 63.312 62.100 -0.082 0.000 1.147 230 T CB -0.311 68.493 68.868 -0.108 0.000 0.862 230 T HN 0.060 nan 8.240 nan 0.000 0.446 231 R N 1.088 121.598 120.500 0.016 0.000 2.090 231 R HA 0.237 4.577 4.340 -0.001 0.000 0.228 231 R C 3.033 179.391 176.300 0.096 0.000 1.110 231 R CA 1.073 57.228 56.100 0.093 0.000 0.973 231 R CB -0.698 29.649 30.300 0.078 0.000 0.869 231 R HN 0.516 nan 8.270 nan 0.000 0.440 232 A N 1.252 124.104 122.820 0.052 0.000 1.892 232 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 232 A C 1.921 179.541 177.584 0.061 0.000 1.188 232 A CA 1.697 53.762 52.037 0.047 0.000 0.631 232 A CB -0.499 18.516 19.000 0.024 0.000 0.822 232 A HN 0.350 nan 8.150 nan 0.000 0.447 233 E N -1.242 118.984 120.200 0.044 0.000 2.058 233 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 233 E C 1.885 178.576 176.600 0.151 0.000 0.997 233 E CA 1.224 57.654 56.400 0.049 0.000 0.801 233 E CB -0.299 29.389 29.700 -0.020 0.000 0.746 233 E HN 0.760 nan 8.360 nan 0.000 0.450 234 F N 0.493 120.442 119.950 -0.001 0.000 2.134 234 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 234 F C 2.514 178.313 175.800 -0.001 0.000 1.097 234 F CA 0.409 58.408 58.000 -0.001 0.000 1.264 234 F CB -0.024 38.976 39.000 -0.001 0.000 1.001 234 F HN 0.100 nan 8.300 nan 0.000 0.479 235 A N -0.012 122.913 122.820 0.176 0.000 1.908 235 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 235 A C 1.919 179.536 177.584 0.056 0.000 1.181 235 A CA 1.924 54.005 52.037 0.073 0.000 0.627 235 A CB -0.846 18.189 19.000 0.058 0.000 0.818 235 A HN 0.427 nan 8.150 nan 0.000 0.445 236 E N -0.907 119.334 120.200 0.068 0.000 2.051 236 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 236 E C 2.388 179.021 176.600 0.055 0.000 0.991 236 E CA 1.046 57.476 56.400 0.050 0.000 0.799 236 E CB -0.139 29.589 29.700 0.046 0.000 0.748 236 E HN 0.517 nan 8.360 nan 0.000 0.449 237 R N 0.118 120.672 120.500 0.090 0.000 2.083 237 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 237 R C 2.557 178.879 176.300 0.037 0.000 1.137 237 R CA 1.524 57.676 56.100 0.086 0.000 0.951 237 R CB -0.169 30.234 30.300 0.171 0.000 0.851 237 R HN 0.027 nan 8.270 nan 0.000 0.434 238 S N -0.148 115.557 115.700 0.008 0.000 2.368 238 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 238 S C 1.847 176.437 174.600 -0.017 0.000 1.030 238 S CA 1.256 59.434 58.200 -0.036 0.000 0.999 238 S CB -0.231 62.925 63.200 -0.074 0.000 0.844 238 S HN 0.256 nan 8.310 nan 0.000 0.459 239 V N 2.236 122.148 119.914 -0.002 0.000 2.287 239 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 239 V C 2.557 178.651 176.094 0.000 0.000 1.053 239 V CA 2.602 64.901 62.300 -0.001 0.000 1.027 239 V CB -1.269 30.557 31.823 0.005 0.000 0.646 239 V HN 0.811 nan 8.190 nan 0.000 0.447 240 T N -2.306 112.252 114.554 0.007 0.000 2.788 240 T HA -0.260 4.089 4.350 -0.001 0.000 0.268 240 T C 1.965 176.667 174.700 0.002 0.000 1.044 240 T CA 1.765 63.870 62.100 0.007 0.000 1.139 240 T CB -0.461 68.415 68.868 0.014 0.000 0.867 240 T HN 0.485 nan 8.240 nan 0.000 0.454 241 K N 0.775 121.174 120.400 -0.000 0.000 2.009 241 K HA 0.017 4.336 4.320 -0.001 0.000 0.210 241 K C 2.347 178.940 176.600 -0.012 0.000 1.049 241 K CA 1.464 57.747 56.287 -0.007 0.000 0.929 241 K CB -0.433 32.058 32.500 -0.015 0.000 0.714 241 K HN 0.357 nan 8.250 nan 0.000 0.440 242 L N 0.490 121.704 121.223 -0.016 0.000 2.093 242 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 242 L C 2.436 179.297 176.870 -0.014 0.000 1.085 242 L CA 1.161 55.991 54.840 -0.017 0.000 0.755 242 L CB -0.294 41.753 42.059 -0.020 0.000 0.904 242 L HN 0.281 nan 8.230 nan 0.000 0.435 243 E N 0.333 120.527 120.200 -0.010 0.000 2.077 243 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 243 E C 2.225 178.820 176.600 -0.009 0.000 0.989 243 E CA 1.183 57.578 56.400 -0.009 0.000 0.800 243 E CB 0.119 29.816 29.700 -0.005 0.000 0.746 243 E HN 0.265 nan 8.360 nan 0.000 0.452 244 K N -0.089 120.307 120.400 -0.007 0.000 2.032 244 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 244 K C 2.198 178.793 176.600 -0.009 0.000 1.048 244 K CA 1.632 57.916 56.287 -0.006 0.000 0.927 244 K CB -0.008 32.490 32.500 -0.003 0.000 0.712 244 K HN -0.005 nan 8.250 nan 0.000 0.441 245 S N 0.993 116.686 115.700 -0.011 0.000 2.402 245 S HA -0.109 4.361 4.470 -0.001 0.000 0.229 245 S C 1.779 176.369 174.600 -0.016 0.000 1.021 245 S CA 0.953 59.145 58.200 -0.013 0.000 0.974 245 S CB -0.150 63.042 63.200 -0.014 0.000 0.800 245 S HN 0.345 nan 8.310 nan 0.000 0.484 246 I N 2.334 122.893 120.570 -0.018 0.000 2.252 246 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 246 I C 2.104 178.205 176.117 -0.027 0.000 1.102 246 I CA 1.901 63.187 61.300 -0.024 0.000 1.385 246 I CB -0.276 37.710 38.000 -0.024 0.000 1.064 246 I HN 0.295 nan 8.210 nan 0.000 0.414 247 D N 0.690 121.077 120.400 -0.021 0.000 2.117 247 D HA -0.300 4.340 4.640 -0.001 0.000 0.197 247 D C 1.729 178.018 176.300 -0.019 0.000 0.987 247 D CA 1.703 55.691 54.000 -0.021 0.000 0.829 247 D CB -0.693 40.100 40.800 -0.012 0.000 0.961 247 D HN 0.566 nan 8.370 nan 0.000 0.460 248 D N 0.984 121.376 120.400 -0.014 0.000 2.097 248 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 248 D C 2.180 178.470 176.300 -0.016 0.000 0.989 248 D CA 1.015 55.009 54.000 -0.011 0.000 0.827 248 D CB -0.845 39.951 40.800 -0.007 0.000 0.966 248 D HN 0.379 nan 8.370 nan 0.000 0.456 249 L N -0.021 121.189 121.223 -0.021 0.000 2.046 249 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 249 L C 2.837 179.680 176.870 -0.045 0.000 1.077 249 L CA 1.610 56.434 54.840 -0.026 0.000 0.747 249 L CB -0.587 41.457 42.059 -0.025 0.000 0.896 249 L HN 0.089 nan 8.230 nan 0.000 0.432 250 E N -0.126 120.036 120.200 -0.063 0.000 2.153 250 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 250 E C 1.629 178.164 176.600 -0.109 0.000 0.988 250 E CA 1.284 57.616 56.400 -0.114 0.000 0.811 250 E CB 0.149 29.782 29.700 -0.113 0.000 0.746 250 E HN 0.366 nan 8.360 nan 0.000 0.466 251 D N 0.205 120.578 120.400 -0.046 0.000 2.137 251 D HA -0.106 4.533 4.640 -0.001 0.000 0.202 251 D C 1.579 177.886 176.300 0.012 0.000 0.970 251 D CA 0.661 54.659 54.000 -0.003 0.000 0.837 251 D CB -0.022 40.782 40.800 0.007 0.000 0.981 251 D HN 0.167 nan 8.370 nan 0.000 0.475 252 E N -0.086 120.114 120.200 -0.001 0.000 2.219 252 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 252 E C 2.144 178.750 176.600 0.011 0.000 0.998 252 E CA 0.411 56.813 56.400 0.004 0.000 0.818 252 E CB 0.033 29.733 29.700 -0.000 0.000 0.741 252 E HN 0.312 nan 8.360 nan 0.000 0.477 253 L N -0.448 120.773 121.223 -0.004 0.000 2.005 253 L HA -0.204 4.136 4.340 -0.001 0.000 0.207 253 L C 2.340 179.268 176.870 0.096 0.000 1.072 253 L CA 1.166 56.007 54.840 0.001 0.000 0.744 253 L CB -0.572 41.432 42.059 -0.092 0.000 0.895 253 L HN 0.249 nan 8.230 nan 0.000 0.433 254 Y N 0.280 120.573 120.300 -0.012 0.000 2.333 254 Y HA -0.180 4.369 4.550 -0.001 0.000 0.290 254 Y C 2.556 178.437 175.900 -0.032 0.000 1.144 254 Y CA 0.467 58.556 58.100 -0.018 0.000 1.228 254 Y CB -0.988 37.464 38.460 -0.014 0.000 0.985 254 Y HN 0.154 nan 8.280 nan 0.000 0.542 255 A N -0.382 122.511 122.820 0.123 0.000 1.858 255 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 255 A C 2.255 179.832 177.584 -0.011 0.000 1.190 255 A CA 1.935 53.992 52.037 0.033 0.000 0.617 255 A CB -0.824 18.185 19.000 0.015 0.000 0.827 255 A HN 0.462 nan 8.150 nan 0.000 0.443 256 Q N -0.682 119.112 119.800 -0.010 0.000 1.993 256 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 256 Q C 2.205 178.157 176.000 -0.079 0.000 0.984 256 Q CA 2.100 57.861 55.803 -0.069 0.000 0.837 256 Q CB -0.188 28.541 28.738 -0.016 0.000 0.902 256 Q HN 0.643 nan 8.270 nan 0.000 0.423 257 K N -0.063 120.357 120.400 0.034 0.000 2.127 257 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 257 K C 1.860 178.459 176.600 -0.003 0.000 1.047 257 K CA 1.355 57.682 56.287 0.066 0.000 0.927 257 K CB -0.072 32.549 32.500 0.201 0.000 0.716 257 K HN 0.229 nan 8.250 nan 0.000 0.450 258 L N -0.010 121.196 121.223 -0.027 0.000 2.127 258 L HA -0.067 4.272 4.340 -0.001 0.000 0.203 258 L C 2.503 179.310 176.870 -0.105 0.000 1.080 258 L CA 0.827 55.625 54.840 -0.070 0.000 0.768 258 L CB -0.371 41.644 42.059 -0.074 0.000 0.924 258 L HN 0.165 nan 8.230 nan 0.000 0.444 259 K N -0.394 119.925 120.400 -0.136 0.000 2.218 259 K HA -0.245 4.075 4.320 -0.001 0.000 0.205 259 K C 2.056 178.498 176.600 -0.264 0.000 1.046 259 K CA 1.666 57.842 56.287 -0.185 0.000 0.933 259 K CB -0.043 32.326 32.500 -0.218 0.000 0.728 259 K HN 0.127 nan 8.250 nan 0.000 0.454 260 Y N 0.791 121.098 120.300 0.011 0.000 2.138 260 Y HA -0.050 4.500 4.550 -0.001 0.000 0.286 260 Y C 2.082 177.981 175.900 -0.002 0.000 1.115 260 Y CA 1.027 59.131 58.100 0.007 0.000 1.105 260 Y CB -0.388 38.079 38.460 0.011 0.000 1.004 260 Y HN -0.077 nan 8.280 nan 0.000 0.494 261 K N 0.030 120.395 120.400 -0.058 0.000 2.184 261 K HA -0.335 3.985 4.320 -0.001 0.000 0.210 261 K C 2.156 178.737 176.600 -0.032 0.000 1.048 261 K CA 1.441 57.711 56.287 -0.028 0.000 0.931 261 K CB -0.473 32.006 32.500 -0.034 0.000 0.718 261 K HN 0.333 nan 8.250 nan 0.000 0.465 262 A N 1.412 124.202 122.820 -0.050 0.000 1.834 262 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 262 A C 2.162 179.730 177.584 -0.027 0.000 1.203 262 A CA 1.683 53.695 52.037 -0.042 0.000 0.621 262 A CB -0.726 18.241 19.000 -0.055 0.000 0.841 262 A HN 0.289 nan 8.150 nan 0.000 0.446 263 I N -0.620 119.930 120.570 -0.035 0.000 2.286 263 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 263 I C 2.642 178.795 176.117 0.061 0.000 1.115 263 I CA 1.425 62.734 61.300 0.015 0.000 1.392 263 I CB -0.000 38.007 38.000 0.012 0.000 1.065 263 I HN 0.288 nan 8.210 nan 0.000 0.418 264 S N -0.049 115.697 115.700 0.076 0.000 2.382 264 S HA -0.199 4.270 4.470 -0.001 0.000 0.228 264 S C 1.828 176.442 174.600 0.023 0.000 1.027 264 S CA 1.292 59.538 58.200 0.078 0.000 0.991 264 S CB -0.175 63.079 63.200 0.089 0.000 0.823 264 S HN 0.477 nan 8.310 nan 0.000 0.469 265 E N 0.535 120.730 120.200 -0.009 0.000 2.112 265 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 265 E C 2.046 178.611 176.600 -0.058 0.000 0.979 265 E CA 0.637 56.999 56.400 -0.063 0.000 0.814 265 E CB -0.052 29.601 29.700 -0.077 0.000 0.762 265 E HN 0.516 nan 8.360 nan 0.000 0.460 266 E N 0.698 120.900 120.200 0.003 0.000 2.160 266 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 266 E C 2.116 178.761 176.600 0.075 0.000 0.991 266 E CA 0.531 56.963 56.400 0.054 0.000 0.810 266 E CB 0.048 29.776 29.700 0.046 0.000 0.742 266 E HN 0.247 nan 8.360 nan 0.000 0.466 267 L N 1.018 122.272 121.223 0.052 0.000 1.988 267 L HA -0.228 4.112 4.340 -0.001 0.000 0.207 267 L C 2.206 179.109 176.870 0.055 0.000 1.071 267 L CA 1.960 56.834 54.840 0.057 0.000 0.744 267 L CB -0.593 41.499 42.059 0.054 0.000 0.893 267 L HN 0.213 nan 8.230 nan 0.000 0.433 268 D N -2.098 118.314 120.400 0.020 0.000 2.172 268 D HA -0.294 4.346 4.640 -0.001 0.000 0.196 268 D C 1.894 178.262 176.300 0.112 0.000 0.999 268 D CA 1.553 55.568 54.000 0.024 0.000 0.856 268 D CB -0.322 40.455 40.800 -0.038 0.000 0.934 268 D HN 0.328 nan 8.370 nan 0.000 0.453 269 H N 0.655 119.733 119.070 0.013 0.000 2.270 269 H HA 0.201 4.756 4.556 -0.001 0.000 0.299 269 H C 2.152 177.486 175.328 0.010 0.000 1.077 269 H CA 1.451 57.505 56.048 0.010 0.000 1.294 269 H CB -0.877 28.891 29.762 0.009 0.000 1.371 269 H HN 0.329 nan 8.280 nan 0.000 0.491 270 A N 0.067 122.977 122.820 0.150 0.000 2.255 270 A HA 0.051 4.370 4.320 -0.001 0.000 0.206 270 A C 2.201 179.820 177.584 0.058 0.000 1.193 270 A CA 0.435 52.517 52.037 0.075 0.000 0.794 270 A CB -0.581 18.457 19.000 0.064 0.000 0.794 270 A HN 0.341 nan 8.150 nan 0.000 0.481 271 L N -1.937 119.325 121.223 0.064 0.000 2.500 271 L HA 0.063 4.403 4.340 -0.001 0.000 0.219 271 L C 2.101 178.996 176.870 0.042 0.000 1.057 271 L CA 0.181 55.048 54.840 0.045 0.000 0.854 271 L CB -0.126 41.956 42.059 0.040 0.000 1.078 271 L HN 0.268 nan 8.230 nan 0.000 0.480 272 N N 0.671 119.406 118.700 0.059 0.000 2.084 272 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 272 N C 1.364 176.888 175.510 0.022 0.000 1.030 272 N CA 1.848 54.926 53.050 0.048 0.000 0.849 272 N CB -0.153 38.381 38.487 0.079 0.000 1.012 272 N HN 0.418 nan 8.380 nan 0.000 0.423 273 D N 0.960 121.366 120.400 0.009 0.000 2.117 273 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 273 D C 1.956 178.255 176.300 -0.001 0.000 0.987 273 D CA 0.997 54.992 54.000 -0.009 0.000 0.829 273 D CB -0.736 40.048 40.800 -0.026 0.000 0.961 273 D HN 0.391 nan 8.370 nan 0.000 0.460 274 M N 1.255 120.858 119.600 0.006 0.000 2.296 274 M HA -0.065 4.415 4.480 -0.001 0.000 0.265 274 M C 1.716 178.020 176.300 0.007 0.000 1.064 274 M CA 2.090 57.394 55.300 0.006 0.000 1.109 274 M CB -1.752 30.853 32.600 0.009 0.000 1.396 274 M HN 0.083 nan 8.290 nan 0.000 0.430 275 T N -1.548 113.012 114.554 0.010 0.000 2.915 275 T HA -0.005 4.345 4.350 -0.001 0.000 0.269 275 T C 2.035 176.739 174.700 0.006 0.000 1.071 275 T CA 1.626 63.732 62.100 0.009 0.000 1.132 275 T CB -0.516 68.360 68.868 0.013 0.000 0.878 275 T HN 0.453 nan 8.240 nan 0.000 0.479 276 S N 0.305 116.008 115.700 0.005 0.000 2.395 276 S HA 0.309 4.779 4.470 -0.001 0.000 0.225 276 S C 0.944 175.543 174.600 -0.001 0.000 1.027 276 S CA -0.214 57.987 58.200 0.001 0.000 0.965 276 S CB -0.317 62.882 63.200 -0.002 0.000 0.812 276 S HN 0.525 nan 8.310 nan 0.000 0.482 277 I N 0.000 120.569 120.570 -0.002 0.000 2.984 277 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 277 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 277 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494