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 2g5h_1_B DATA FIRST_RESID 3 DATA SEQUENCE FETVIGLEVH VELKTDSKMF SPSPAHFGAE PNSNTNVIDL AYPGVLPVVN DATA SEQUENCE KRAVDWAMRA AMALNMEIAT ESKFDRKNYF YPDNPKAYQI SQFDQPIGEN DATA SEQUENCE GYIDIEVDGE TKRIGITRLH MEEDAGKSTH KGEYSLVDLN RQGTPLIEIV DATA SEQUENCE SEPDIRSPKE AYAYLEKLRS IIQYTGVSDV KMEEGSLRCD ANISLRPYGQ DATA SEQUENCE EKFGTKAELK NLNSFNYVRK GLEYEEKRQE EELLNGGEIG QETRRFDEST DATA SEQUENCE GKTILMRVKE GSDDYRYFPE PDIVPLYIDD AWKERVRQTI PELPDERKAK DATA SEQUENCE YVNELGLPAY DAHVLTLTKE MSDFFESTIE HGADVKLTSN WLMGGVNEYL DATA SEQUENCE NKNQVELLDT KLTPENLAGM IKLIEDGTMS SKIAKKVFPE LAAKGGNA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.448 175.800 -0.587 0.000 0.967 3 F CA 0.000 57.520 58.000 -0.800 0.000 1.383 3 F CB 0.000 38.798 39.000 -0.337 0.000 1.145 4 E N 0.943 120.675 120.200 -0.780 0.000 2.354 4 E HA 0.465 4.816 4.350 0.002 0.000 0.269 4 E C -0.029 176.302 176.600 -0.449 0.000 1.036 4 E CA -0.396 55.726 56.400 -0.463 0.000 0.876 4 E CB 0.723 30.312 29.700 -0.184 0.000 1.009 4 E HN 0.349 nan 8.360 nan 0.000 0.416 5 T N -0.404 113.896 114.554 -0.422 0.000 2.738 5 T HA 0.354 4.705 4.350 0.002 0.000 0.298 5 T C 0.042 174.669 174.700 -0.122 0.000 0.962 5 T CA -0.961 60.973 62.100 -0.277 0.000 0.972 5 T CB 0.461 69.158 68.868 -0.285 0.000 0.928 5 T HN 0.240 nan 8.240 nan 0.000 0.474 6 V N 5.996 125.901 119.914 -0.015 0.000 2.439 6 V HA 0.624 4.746 4.120 0.002 0.000 0.282 6 V C 0.444 176.523 176.094 -0.025 0.000 1.039 6 V CA -0.879 61.432 62.300 0.018 0.000 0.913 6 V CB 0.498 32.416 31.823 0.158 0.000 0.983 6 V HN 0.999 nan 8.190 nan 0.000 0.460 7 I N 1.618 122.153 120.570 -0.058 0.000 2.827 7 I HA 0.987 5.158 4.170 0.002 0.000 0.298 7 I C -0.249 175.801 176.117 -0.112 0.000 1.235 7 I CA -0.532 60.721 61.300 -0.077 0.000 1.021 7 I CB 2.487 40.445 38.000 -0.070 0.000 1.259 7 I HN 0.675 nan 8.210 nan 0.000 0.427 8 G N 4.963 113.693 108.800 -0.116 0.000 2.574 8 G HA2 0.741 4.702 3.960 0.002 0.000 0.299 8 G HA3 0.741 4.702 3.960 0.002 0.000 0.299 8 G C -1.614 173.203 174.900 -0.138 0.000 1.298 8 G CA -0.924 44.084 45.100 -0.153 0.000 0.952 8 G HN 0.632 nan 8.290 nan 0.000 0.477 9 L N 0.381 121.498 121.223 -0.177 0.000 2.362 9 L HA 0.500 4.842 4.340 0.002 0.000 0.275 9 L C -0.289 176.553 176.870 -0.048 0.000 0.998 9 L CA -0.721 54.061 54.840 -0.095 0.000 0.820 9 L CB 2.576 44.587 42.059 -0.080 0.000 1.270 9 L HN 0.601 nan 8.230 nan 0.000 0.415 10 E N 2.963 123.150 120.200 -0.021 0.000 2.081 10 E HA 0.468 4.819 4.350 0.002 0.000 0.276 10 E C -1.563 175.009 176.600 -0.047 0.000 0.950 10 E CA -0.510 55.862 56.400 -0.046 0.000 0.776 10 E CB 1.524 31.218 29.700 -0.010 0.000 1.094 10 E HN 0.317 nan 8.360 nan 0.000 0.402 11 V N 4.838 124.686 119.914 -0.110 0.000 2.495 11 V HA 0.319 4.441 4.120 0.002 0.000 0.298 11 V C -0.819 175.141 176.094 -0.222 0.000 1.031 11 V CA -0.759 61.499 62.300 -0.070 0.000 0.871 11 V CB 1.554 33.380 31.823 0.006 0.000 0.988 11 V HN 0.718 nan 8.190 nan 0.000 0.432 12 H N 1.977 121.058 119.070 0.018 0.000 2.492 12 H HA 0.771 5.329 4.556 0.002 0.000 0.345 12 H C -0.680 174.664 175.328 0.025 0.000 1.136 12 H CA -0.542 55.511 56.048 0.008 0.000 1.202 12 H CB 2.064 31.837 29.762 0.020 0.000 1.524 12 H HN 0.424 nan 8.280 nan 0.000 0.506 13 V N 2.427 122.421 119.914 0.133 0.000 2.656 13 V HA 0.181 4.303 4.120 0.002 0.000 0.307 13 V C -0.272 175.889 176.094 0.111 0.000 1.051 13 V CA -0.896 61.463 62.300 0.100 0.000 0.893 13 V CB 1.953 33.811 31.823 0.059 0.000 0.999 13 V HN 0.793 nan 8.190 nan 0.000 0.426 14 E N 3.586 123.849 120.200 0.105 0.000 2.152 14 E HA 0.354 4.706 4.350 0.002 0.000 0.285 14 E C -1.197 175.483 176.600 0.133 0.000 1.043 14 E CA -0.695 55.770 56.400 0.108 0.000 0.839 14 E CB 1.365 31.122 29.700 0.096 0.000 1.069 14 E HN 0.311 nan 8.360 nan 0.000 0.399 15 L N 4.135 125.450 121.223 0.154 0.000 2.380 15 L HA 0.080 4.421 4.340 0.002 0.000 0.273 15 L C 0.729 177.745 176.870 0.244 0.000 1.138 15 L CA 0.162 55.154 54.840 0.253 0.000 0.832 15 L CB 0.351 42.563 42.059 0.254 0.000 1.124 15 L HN 0.387 nan 8.230 nan 0.000 0.454 16 K N 1.365 121.998 120.400 0.388 0.000 2.265 16 K HA 0.334 4.655 4.320 0.002 0.000 0.242 16 K C -0.308 176.453 176.600 0.268 0.000 1.137 16 K CA -0.446 56.024 56.287 0.305 0.000 1.082 16 K CB -0.268 32.395 32.500 0.272 0.000 1.731 16 K HN 0.647 nan 8.250 nan 0.000 0.392 17 T N -1.239 113.329 114.554 0.024 0.000 2.923 17 T HA 0.187 4.539 4.350 0.002 0.000 0.281 17 T C 0.386 175.049 174.700 -0.062 0.000 0.995 17 T CA -0.653 61.334 62.100 -0.188 0.000 0.985 17 T CB 1.323 70.012 68.868 -0.299 0.000 1.114 17 T HN 0.193 nan 8.240 nan 0.000 0.548 18 D N 1.029 121.374 120.400 -0.091 0.000 2.085 18 D HA 0.045 4.686 4.640 0.002 0.000 0.199 18 D C 1.418 177.704 176.300 -0.024 0.000 0.981 18 D CA 1.423 55.401 54.000 -0.036 0.000 0.834 18 D CB -0.359 40.411 40.800 -0.049 0.000 0.992 18 D HN 0.709 nan 8.370 nan 0.000 0.457 19 S N -0.505 115.159 115.700 -0.060 0.000 2.745 19 S HA 0.453 4.924 4.470 0.002 0.000 0.292 19 S C 0.171 174.730 174.600 -0.069 0.000 1.133 19 S CA -0.986 57.184 58.200 -0.049 0.000 0.998 19 S CB 2.099 65.264 63.200 -0.058 0.000 1.087 19 S HN -0.117 nan 8.310 nan 0.000 0.551 20 K N -0.211 120.153 120.400 -0.060 0.000 2.132 20 K HA 0.159 4.481 4.320 0.002 0.000 0.240 20 K C 1.119 177.618 176.600 -0.169 0.000 1.036 20 K CA -0.487 55.749 56.287 -0.086 0.000 0.888 20 K CB 0.028 32.495 32.500 -0.055 0.000 1.071 20 K HN 0.597 nan 8.250 nan 0.000 0.502 21 M N 0.280 119.718 119.600 -0.271 0.000 2.086 21 M HA -0.082 4.399 4.480 0.002 0.000 0.261 21 M C 0.431 176.272 176.300 -0.766 0.000 1.067 21 M CA 1.982 56.926 55.300 -0.593 0.000 1.116 21 M CB 0.141 32.236 32.600 -0.841 0.000 1.348 21 M HN 0.551 nan 8.290 nan 0.000 0.407 22 F N -1.253 118.651 119.950 -0.076 0.000 2.775 22 F HA 0.474 5.003 4.527 0.002 0.000 0.313 22 F C 0.222 175.977 175.800 -0.074 0.000 1.121 22 F CA -0.493 57.448 58.000 -0.098 0.000 1.206 22 F CB 0.129 39.062 39.000 -0.112 0.000 1.052 22 F HN 0.047 nan 8.300 nan 0.000 0.524 23 S N 0.770 116.491 115.700 0.035 0.000 2.533 23 S HA 0.398 4.869 4.470 0.002 0.000 0.271 23 S C -2.309 172.277 174.600 -0.023 0.000 1.143 23 S CA -1.179 57.028 58.200 0.011 0.000 0.891 23 S CB 1.843 65.049 63.200 0.010 0.000 1.105 23 S HN -0.134 nan 8.310 nan 0.000 0.468 24 P HA 0.040 nan 4.420 nan 0.000 0.230 24 P C 0.279 177.564 177.300 -0.024 0.000 1.158 24 P CA 0.236 63.319 63.100 -0.029 0.000 0.769 24 P CB -0.202 31.483 31.700 -0.026 0.000 0.807 25 S N 1.784 117.471 115.700 -0.022 0.000 2.558 25 S HA 0.072 4.544 4.470 0.002 0.000 0.287 25 S C -2.119 172.482 174.600 0.003 0.000 1.321 25 S CA -0.361 57.832 58.200 -0.012 0.000 1.048 25 S CB -0.694 62.495 63.200 -0.020 0.000 0.844 25 S HN 0.131 nan 8.310 nan 0.000 0.512 26 P HA 0.158 nan 4.420 nan 0.000 0.272 26 P C -0.159 177.197 177.300 0.093 0.000 1.223 26 P CA -0.119 63.015 63.100 0.058 0.000 0.784 26 P CB 0.513 32.263 31.700 0.084 0.000 0.923 27 A N 1.864 124.746 122.820 0.103 0.000 2.132 27 A HA -0.040 4.282 4.320 0.002 0.000 0.213 27 A C 0.746 178.475 177.584 0.242 0.000 1.154 27 A CA 1.077 53.194 52.037 0.132 0.000 0.753 27 A CB -0.720 18.329 19.000 0.081 0.000 0.826 27 A HN 0.586 nan 8.150 nan 0.000 0.469 28 H N 0.111 119.260 119.070 0.133 0.000 2.504 28 H HA 0.523 5.080 4.556 0.002 0.000 0.322 28 H C -1.452 173.965 175.328 0.148 0.000 1.055 28 H CA -1.247 54.857 56.048 0.094 0.000 1.231 28 H CB 0.582 30.348 29.762 0.007 0.000 1.417 28 H HN 0.197 nan 8.280 nan 0.000 0.472 29 F N 2.334 122.253 119.950 -0.051 0.000 2.556 29 F HA 0.732 5.261 4.527 0.002 0.000 0.327 29 F C 0.422 176.232 175.800 0.016 0.000 1.059 29 F CA -0.989 57.033 58.000 0.036 0.000 0.953 29 F CB 0.450 39.439 39.000 -0.018 0.000 1.227 29 F HN 0.475 nan 8.300 nan 0.000 0.478 30 G N -0.331 108.583 108.800 0.190 0.000 2.510 30 G HA2 0.454 4.415 3.960 0.002 0.000 0.280 30 G HA3 0.454 4.415 3.960 0.002 0.000 0.280 30 G C 0.379 175.346 174.900 0.113 0.000 1.386 30 G CA -0.555 44.602 45.100 0.094 0.000 1.047 30 G HN 1.091 nan 8.290 nan 0.000 0.527 31 A N -1.424 121.440 122.820 0.073 0.000 2.169 31 A HA 0.220 4.542 4.320 0.002 0.000 0.212 31 A C 1.127 178.770 177.584 0.098 0.000 1.153 31 A CA 0.510 52.596 52.037 0.081 0.000 0.756 31 A CB -0.273 18.750 19.000 0.039 0.000 0.813 31 A HN 0.598 nan 8.150 nan 0.000 0.471 32 E N 2.206 122.463 120.200 0.096 0.000 2.217 32 E HA 0.172 4.524 4.350 0.002 0.000 0.279 32 E C -2.414 174.231 176.600 0.075 0.000 1.068 32 E CA -2.428 54.014 56.400 0.072 0.000 0.882 32 E CB 0.823 30.556 29.700 0.055 0.000 1.039 32 E HN 0.226 nan 8.360 nan 0.000 0.418 33 P HA -0.063 nan 4.420 nan 0.000 0.268 33 P C -0.691 176.607 177.300 -0.004 0.000 1.204 33 P CA 0.138 63.251 63.100 0.020 0.000 0.768 33 P CB 0.484 32.193 31.700 0.015 0.000 0.842 34 N N 0.703 119.379 118.700 -0.040 0.000 2.725 34 N HA -0.144 4.597 4.740 0.002 0.000 0.249 34 N C 0.454 175.949 175.510 -0.027 0.000 1.103 34 N CA 1.315 54.338 53.050 -0.045 0.000 0.707 34 N CB -1.538 36.930 38.487 -0.031 0.000 1.043 34 N HN 0.621 nan 8.380 nan 0.000 0.553 35 S N -2.018 113.675 115.700 -0.011 0.000 2.559 35 S HA 0.126 4.597 4.470 0.002 0.000 0.226 35 S C 0.617 175.224 174.600 0.012 0.000 1.000 35 S CA -0.257 57.948 58.200 0.007 0.000 0.948 35 S CB 0.531 63.751 63.200 0.032 0.000 0.870 35 S HN 0.295 nan 8.310 nan 0.000 0.497 36 N N 2.696 121.392 118.700 -0.007 0.000 2.635 36 N HA 0.250 4.992 4.740 0.002 0.000 0.307 36 N C -0.277 175.206 175.510 -0.046 0.000 1.433 36 N CA 0.166 53.217 53.050 0.001 0.000 0.973 36 N CB 0.569 39.077 38.487 0.034 0.000 1.304 36 N HN 0.572 nan 8.380 nan 0.000 0.507 37 T N -2.435 112.090 114.554 -0.048 0.000 2.831 37 T HA 0.706 5.057 4.350 0.002 0.000 0.287 37 T C -0.553 174.106 174.700 -0.068 0.000 1.070 37 T CA -0.785 61.277 62.100 -0.063 0.000 1.010 37 T CB 1.846 70.671 68.868 -0.072 0.000 1.264 37 T HN 0.263 nan 8.240 nan 0.000 0.532 38 N N -1.396 117.254 118.700 -0.084 0.000 3.039 38 N HA 0.339 5.080 4.740 0.002 0.000 0.257 38 N C 1.153 176.571 175.510 -0.154 0.000 1.497 38 N CA -0.355 52.628 53.050 -0.112 0.000 0.861 38 N CB 0.529 38.967 38.487 -0.082 0.000 1.479 38 N HN 0.854 nan 8.380 nan 0.000 0.547 39 V N -1.712 118.073 119.914 -0.215 0.000 2.469 39 V HA -0.129 3.992 4.120 0.002 0.000 0.251 39 V C 1.811 177.853 176.094 -0.088 0.000 1.064 39 V CA 1.453 63.586 62.300 -0.278 0.000 1.066 39 V CB -1.119 30.536 31.823 -0.280 0.000 0.667 39 V HN 0.632 nan 8.190 nan 0.000 0.461 40 I N 0.961 121.494 120.570 -0.063 0.000 2.110 40 I HA -0.153 4.018 4.170 0.002 0.000 0.236 40 I C 2.551 178.648 176.117 -0.033 0.000 1.068 40 I CA 2.078 63.361 61.300 -0.029 0.000 1.333 40 I CB -0.746 37.244 38.000 -0.017 0.000 1.054 40 I HN 0.270 nan 8.210 nan 0.000 0.402 41 D N 1.137 121.514 120.400 -0.040 0.000 2.221 41 D HA -0.144 4.497 4.640 0.002 0.000 0.204 41 D C 2.074 178.349 176.300 -0.042 0.000 0.982 41 D CA 1.270 55.244 54.000 -0.045 0.000 0.857 41 D CB -0.282 40.486 40.800 -0.054 0.000 0.934 41 D HN 0.367 nan 8.370 nan 0.000 0.475 42 L N 0.050 121.263 121.223 -0.017 0.000 2.599 42 L HA 0.207 4.548 4.340 0.002 0.000 0.230 42 L C 0.867 177.797 176.870 0.100 0.000 1.141 42 L CA 0.032 54.903 54.840 0.050 0.000 0.877 42 L CB -0.298 41.819 42.059 0.097 0.000 1.009 42 L HN -0.075 nan 8.230 nan 0.000 0.447 43 A N -0.936 121.906 122.820 0.035 0.000 2.610 43 A HA -0.264 4.058 4.320 0.002 0.000 0.299 43 A C 0.015 177.648 177.584 0.081 0.000 1.487 43 A CA 0.373 52.405 52.037 -0.008 0.000 0.743 43 A CB -2.582 16.351 19.000 -0.112 0.000 1.070 43 A HN 0.312 nan 8.150 nan 0.000 0.439 44 Y N 0.330 120.592 120.300 -0.063 0.000 2.326 44 Y HA 0.421 4.972 4.550 0.002 0.000 0.333 44 Y C -1.209 174.669 175.900 -0.035 0.000 1.240 44 Y CA -1.159 56.915 58.100 -0.043 0.000 1.365 44 Y CB 0.437 38.877 38.460 -0.033 0.000 1.289 44 Y HN 0.409 nan 8.280 nan 0.000 0.548 45 P HA 0.094 nan 4.420 nan 0.000 0.268 45 P C 0.401 177.736 177.300 0.059 0.000 1.204 45 P CA 0.974 64.082 63.100 0.015 0.000 0.768 45 P CB 0.682 32.364 31.700 -0.031 0.000 0.842 46 G N 1.540 110.367 108.800 0.045 0.000 2.143 46 G HA2 -0.188 3.773 3.960 0.002 0.000 0.249 46 G HA3 -0.188 3.773 3.960 0.002 0.000 0.249 46 G C 0.050 174.976 174.900 0.044 0.000 0.981 46 G CA 0.093 45.220 45.100 0.045 0.000 0.665 46 G HN 0.704 nan 8.290 nan 0.000 0.528 47 V N -1.674 118.268 119.914 0.047 0.000 2.863 47 V HA 0.873 4.995 4.120 0.002 0.000 0.307 47 V C 0.690 176.795 176.094 0.019 0.000 1.061 47 V CA -1.206 61.112 62.300 0.031 0.000 1.024 47 V CB 1.886 33.727 31.823 0.029 0.000 1.049 47 V HN 0.331 nan 8.190 nan 0.000 0.471 48 L N 3.039 124.268 121.223 0.010 0.000 2.341 48 L HA 0.642 4.984 4.340 0.002 0.000 0.267 48 L C -2.410 174.456 176.870 -0.005 0.000 1.009 48 L CA -1.805 53.037 54.840 0.004 0.000 0.819 48 L CB 2.793 44.856 42.059 0.008 0.000 1.323 48 L HN 0.542 nan 8.230 nan 0.000 0.425 49 P HA 0.266 nan 4.420 nan 0.000 0.285 49 P C -1.274 176.038 177.300 0.020 0.000 1.259 49 P CA -0.360 62.721 63.100 -0.032 0.000 0.794 49 P CB 1.804 33.361 31.700 -0.238 0.000 0.940 50 V N 3.365 123.337 119.914 0.097 0.000 2.409 50 V HA 0.134 4.256 4.120 0.002 0.000 0.290 50 V C 0.410 176.571 176.094 0.112 0.000 1.017 50 V CA -0.998 61.347 62.300 0.074 0.000 0.841 50 V CB 1.714 33.557 31.823 0.034 0.000 1.003 50 V HN 0.279 nan 8.190 nan 0.000 0.426 51 V N 4.052 124.029 119.914 0.106 0.000 2.458 51 V HA 0.038 4.159 4.120 0.002 0.000 0.287 51 V C 0.990 177.072 176.094 -0.020 0.000 1.009 51 V CA 0.034 62.365 62.300 0.053 0.000 1.091 51 V CB 0.278 32.135 31.823 0.058 0.000 0.960 51 V HN 0.914 nan 8.190 nan 0.000 0.476 52 N N 4.547 123.177 118.700 -0.117 0.000 2.416 52 N HA -0.003 4.738 4.740 0.002 0.000 0.271 52 N C 1.104 176.570 175.510 -0.073 0.000 1.245 52 N CA 0.207 53.184 53.050 -0.122 0.000 0.940 52 N CB 0.613 38.981 38.487 -0.199 0.000 1.175 52 N HN 0.761 nan 8.380 nan 0.000 0.483 53 K N 3.947 124.315 120.400 -0.053 0.000 2.063 53 K HA -0.171 4.150 4.320 0.002 0.000 0.208 53 K C 1.869 178.447 176.600 -0.036 0.000 1.048 53 K CA 1.187 57.464 56.287 -0.017 0.000 0.928 53 K CB 0.062 32.527 32.500 -0.059 0.000 0.713 53 K HN 0.503 nan 8.250 nan 0.000 0.442 54 R N -0.052 120.350 120.500 -0.163 0.000 2.092 54 R HA -0.084 4.258 4.340 0.002 0.000 0.231 54 R C 2.106 178.194 176.300 -0.354 0.000 1.119 54 R CA 1.258 57.163 56.100 -0.325 0.000 0.970 54 R CB -0.317 29.645 30.300 -0.563 0.000 0.864 54 R HN 0.295 nan 8.270 nan 0.000 0.440 55 A N 0.279 122.944 122.820 -0.257 0.000 1.940 55 A HA -0.128 4.193 4.320 0.002 0.000 0.219 55 A C 2.187 179.812 177.584 0.069 0.000 1.176 55 A CA 1.730 53.695 52.037 -0.121 0.000 0.631 55 A CB -0.454 18.472 19.000 -0.123 0.000 0.814 55 A HN 0.236 nan 8.150 nan 0.000 0.446 56 V N 0.242 120.232 119.914 0.126 0.000 2.323 56 V HA -0.215 3.907 4.120 0.002 0.000 0.244 56 V C 2.152 178.407 176.094 0.268 0.000 1.041 56 V CA 2.229 64.671 62.300 0.238 0.000 1.025 56 V CB -0.951 31.095 31.823 0.372 0.000 0.656 56 V HN 0.474 nan 8.190 nan 0.000 0.451 57 D N -0.825 119.764 120.400 0.316 0.000 2.123 57 D HA -0.195 4.447 4.640 0.002 0.000 0.196 57 D C 1.852 178.408 176.300 0.427 0.000 0.992 57 D CA 1.318 55.555 54.000 0.394 0.000 0.833 57 D CB -0.226 40.786 40.800 0.352 0.000 0.954 57 D HN 0.526 nan 8.370 nan 0.000 0.455 58 W N 0.976 122.332 121.300 0.094 0.000 2.476 58 W HA 0.267 4.928 4.660 0.002 0.000 0.281 58 W C 2.415 178.956 176.519 0.036 0.000 1.230 58 W CA 0.384 57.763 57.345 0.056 0.000 1.287 58 W CB -1.055 28.432 29.460 0.046 0.000 1.108 58 W HN -0.052 nan 8.180 nan 0.000 0.567 59 A N 0.752 123.733 122.820 0.269 0.000 1.898 59 A HA -0.161 4.160 4.320 0.002 0.000 0.216 59 A C 1.990 179.620 177.584 0.076 0.000 1.181 59 A CA 2.075 54.200 52.037 0.145 0.000 0.620 59 A CB -0.927 18.148 19.000 0.125 0.000 0.819 59 A HN 0.342 nan 8.150 nan 0.000 0.442 60 M N -1.803 117.840 119.600 0.072 0.000 2.561 60 M HA 0.249 4.731 4.480 0.002 0.000 0.238 60 M C 1.684 177.992 176.300 0.012 0.000 1.131 60 M CA 1.290 56.587 55.300 -0.005 0.000 1.046 60 M CB -0.015 32.529 32.600 -0.093 0.000 1.532 60 M HN 0.298 nan 8.290 nan 0.000 0.497 61 R N 1.058 121.597 120.500 0.064 0.000 2.105 61 R HA 0.235 4.576 4.340 0.002 0.000 0.214 61 R C 2.123 178.413 176.300 -0.017 0.000 1.091 61 R CA 1.161 57.281 56.100 0.032 0.000 1.007 61 R CB -0.190 30.139 30.300 0.048 0.000 0.912 61 R HN 0.430 nan 8.270 nan 0.000 0.450 62 A N 0.429 123.243 122.820 -0.010 0.000 2.066 62 A HA 0.108 4.429 4.320 0.002 0.000 0.218 62 A C 2.143 179.692 177.584 -0.058 0.000 1.157 62 A CA 1.185 53.197 52.037 -0.041 0.000 0.670 62 A CB -0.373 18.614 19.000 -0.023 0.000 0.804 62 A HN 0.497 nan 8.150 nan 0.000 0.453 63 A N -0.418 122.373 122.820 -0.048 0.000 1.930 63 A HA 0.053 4.374 4.320 0.002 0.000 0.215 63 A C 2.176 179.708 177.584 -0.087 0.000 1.176 63 A CA 1.341 53.337 52.037 -0.068 0.000 0.632 63 A CB -0.439 18.524 19.000 -0.061 0.000 0.819 63 A HN 0.495 nan 8.150 nan 0.000 0.445 64 M N -0.364 119.189 119.600 -0.077 0.000 2.099 64 M HA -0.092 4.390 4.480 0.002 0.000 0.262 64 M C 2.432 178.666 176.300 -0.109 0.000 1.067 64 M CA 1.417 56.666 55.300 -0.084 0.000 1.124 64 M CB -0.497 32.066 32.600 -0.061 0.000 1.353 64 M HN 0.415 nan 8.290 nan 0.000 0.410 65 A N -0.066 122.693 122.820 -0.102 0.000 2.186 65 A HA -0.090 4.231 4.320 0.002 0.000 0.219 65 A C 1.686 179.166 177.584 -0.174 0.000 1.159 65 A CA 1.176 53.138 52.037 -0.125 0.000 0.680 65 A CB -0.476 18.459 19.000 -0.108 0.000 0.787 65 A HN 0.375 nan 8.150 nan 0.000 0.467 66 L N -0.426 120.692 121.223 -0.174 0.000 2.700 66 L HA 0.218 4.560 4.340 0.002 0.000 0.234 66 L C 0.115 176.805 176.870 -0.301 0.000 1.156 66 L CA 0.049 54.758 54.840 -0.218 0.000 0.946 66 L CB -0.794 41.173 42.059 -0.152 0.000 1.216 66 L HN 0.432 nan 8.230 nan 0.000 0.493 67 N N -0.385 118.142 118.700 -0.289 0.000 2.735 67 N HA -0.228 4.513 4.740 0.002 0.000 0.248 67 N C 0.018 175.433 175.510 -0.158 0.000 1.083 67 N CA 0.859 53.730 53.050 -0.298 0.000 0.703 67 N CB -1.242 36.809 38.487 -0.727 0.000 1.005 67 N HN 0.385 nan 8.380 nan 0.000 0.550 68 M N 0.211 119.743 119.600 -0.114 0.000 2.444 68 M HA 0.231 4.712 4.480 0.002 0.000 0.319 68 M C 0.805 177.071 176.300 -0.057 0.000 1.183 68 M CA -0.448 54.811 55.300 -0.067 0.000 1.032 68 M CB 1.618 34.176 32.600 -0.070 0.000 1.569 68 M HN 0.011 nan 8.290 nan 0.000 0.468 69 E N 2.026 122.199 120.200 -0.045 0.000 2.259 69 E HA 0.220 4.572 4.350 0.002 0.000 0.281 69 E C -1.136 175.418 176.600 -0.076 0.000 1.037 69 E CA -0.552 55.817 56.400 -0.052 0.000 0.854 69 E CB 0.735 30.410 29.700 -0.042 0.000 1.051 69 E HN 0.368 nan 8.360 nan 0.000 0.409 70 I N 3.607 124.121 120.570 -0.094 0.000 2.395 70 I HA 0.188 4.359 4.170 0.002 0.000 0.289 70 I C 0.793 176.823 176.117 -0.145 0.000 1.023 70 I CA -0.413 60.809 61.300 -0.129 0.000 1.350 70 I CB 0.345 38.252 38.000 -0.155 0.000 1.409 70 I HN 0.575 nan 8.210 nan 0.000 0.507 71 A N 5.115 127.841 122.820 -0.157 0.000 2.425 71 A HA 0.346 4.668 4.320 0.002 0.000 0.242 71 A C 1.132 178.591 177.584 -0.209 0.000 1.077 71 A CA 0.057 52.001 52.037 -0.155 0.000 0.781 71 A CB 0.142 19.055 19.000 -0.145 0.000 1.020 71 A HN 0.841 nan 8.150 nan 0.000 0.494 72 T N 0.656 115.099 114.554 -0.186 0.000 3.033 72 T HA 0.128 4.479 4.350 0.002 0.000 0.248 72 T C 0.438 174.999 174.700 -0.231 0.000 1.040 72 T CA 0.964 62.895 62.100 -0.281 0.000 1.133 72 T CB 0.003 68.741 68.868 -0.216 0.000 0.895 72 T HN 0.725 nan 8.240 nan 0.000 0.465 73 E N 1.186 121.340 120.200 -0.075 0.000 2.158 73 E HA 0.575 4.926 4.350 0.002 0.000 0.271 73 E C -1.205 175.371 176.600 -0.041 0.000 0.911 73 E CA -0.289 56.124 56.400 0.022 0.000 0.767 73 E CB 1.633 31.386 29.700 0.088 0.000 1.120 73 E HN 0.019 nan 8.360 nan 0.000 0.405 74 S N 3.013 118.688 115.700 -0.042 0.000 2.720 74 S HA 0.408 4.879 4.470 0.002 0.000 0.278 74 S C -1.441 173.098 174.600 -0.102 0.000 1.172 74 S CA -0.950 57.184 58.200 -0.110 0.000 1.019 74 S CB 0.236 63.326 63.200 -0.183 0.000 1.049 74 S HN 0.403 nan 8.310 nan 0.000 0.483 75 K N 2.663 123.003 120.400 -0.101 0.000 2.280 75 K HA 0.821 5.142 4.320 0.002 0.000 0.234 75 K C -1.088 175.412 176.600 -0.166 0.000 1.028 75 K CA -0.606 55.666 56.287 -0.026 0.000 0.882 75 K CB 0.303 32.842 32.500 0.066 0.000 1.194 75 K HN 0.297 nan 8.250 nan 0.000 0.458 76 F N 0.018 120.001 119.950 0.055 0.000 2.440 76 F HA 0.453 4.982 4.527 0.003 0.000 0.328 76 F C -0.376 175.415 175.800 -0.015 0.000 1.070 76 F CA -0.129 57.898 58.000 0.045 0.000 1.011 76 F CB 1.697 40.723 39.000 0.042 0.000 1.226 76 F HN 0.562 nan 8.300 nan 0.000 0.491 77 D N -0.725 119.764 120.400 0.148 0.000 2.523 77 D HA 0.474 5.115 4.640 0.002 0.000 0.236 77 D C -1.122 175.133 176.300 -0.075 0.000 1.094 77 D CA -0.934 53.067 54.000 0.002 0.000 0.942 77 D CB 1.492 42.339 40.800 0.079 0.000 1.447 77 D HN 0.269 nan 8.370 nan 0.000 0.479 78 R N 0.945 121.228 120.500 -0.362 0.000 2.312 78 R HA 0.401 4.742 4.340 0.002 0.000 0.311 78 R C -0.370 175.790 176.300 -0.233 0.000 1.004 78 R CA -0.768 55.082 56.100 -0.418 0.000 0.902 78 R CB 1.433 31.114 30.300 -1.032 0.000 1.073 78 R HN 0.197 nan 8.270 nan 0.000 0.457 79 K N 3.549 123.892 120.400 -0.094 0.000 2.404 79 K HA 0.170 4.491 4.320 0.002 0.000 0.257 79 K C -0.895 175.702 176.600 -0.007 0.000 1.026 79 K CA -0.480 55.660 56.287 -0.244 0.000 0.951 79 K CB 0.602 33.009 32.500 -0.154 0.000 1.203 79 K HN 0.554 nan 8.250 nan 0.000 0.446 80 N N 4.616 123.314 118.700 -0.004 0.000 2.430 80 N HA 0.111 4.853 4.740 0.002 0.000 0.265 80 N C -1.057 174.637 175.510 0.307 0.000 1.100 80 N CA 0.161 53.273 53.050 0.102 0.000 0.961 80 N CB 0.621 39.152 38.487 0.073 0.000 1.075 80 N HN 0.490 nan 8.380 nan 0.000 0.478 81 Y N -0.409 119.897 120.300 0.009 0.000 2.474 81 Y HA 0.471 5.022 4.550 0.002 0.000 0.326 81 Y C -1.831 174.079 175.900 0.017 0.000 1.160 81 Y CA -1.442 56.729 58.100 0.118 0.000 1.056 81 Y CB 0.039 38.638 38.460 0.231 0.000 1.330 81 Y HN 0.129 nan 8.280 nan 0.000 0.447 82 F N 4.161 124.237 119.950 0.209 0.000 2.411 82 F HA 0.613 5.141 4.527 0.002 0.000 0.350 82 F C -0.568 175.398 175.800 0.277 0.000 1.114 82 F CA -0.320 57.758 58.000 0.130 0.000 1.135 82 F CB 0.991 40.053 39.000 0.103 0.000 1.120 82 F HN 0.617 nan 8.300 nan 0.000 0.495 83 Y N 4.768 125.159 120.300 0.151 0.000 2.337 83 Y HA 0.219 4.771 4.550 0.002 0.000 0.318 83 Y C -2.269 173.661 175.900 0.050 0.000 1.258 83 Y CA -1.990 56.196 58.100 0.144 0.000 1.132 83 Y CB 1.629 40.230 38.460 0.235 0.000 1.307 83 Y HN 0.253 nan 8.280 nan 0.000 0.428 84 P HA -0.233 nan 4.420 nan 0.000 0.219 84 P C 0.515 177.742 177.300 -0.121 0.000 1.153 84 P CA 2.455 65.396 63.100 -0.264 0.000 0.865 84 P CB 0.223 31.690 31.700 -0.388 0.000 0.788 85 D N -3.393 117.013 120.400 0.010 0.000 2.328 85 D HA 0.005 4.646 4.640 0.002 0.000 0.221 85 D C 0.181 176.523 176.300 0.069 0.000 1.072 85 D CA 0.009 54.061 54.000 0.087 0.000 0.850 85 D CB -0.979 39.933 40.800 0.186 0.000 0.922 85 D HN 0.074 nan 8.370 nan 0.000 0.516 86 N N 0.786 119.505 118.700 0.032 0.000 2.790 86 N HA 0.193 4.934 4.740 0.002 0.000 0.256 86 N C -1.854 173.538 175.510 -0.197 0.000 1.409 86 N CA -1.834 51.141 53.050 -0.125 0.000 0.799 86 N CB 1.396 39.705 38.487 -0.296 0.000 1.170 86 N HN -0.226 nan 8.380 nan 0.000 0.507 87 P HA -0.220 nan 4.420 nan 0.000 0.216 87 P C 0.512 177.668 177.300 -0.240 0.000 1.153 87 P CA 1.442 64.445 63.100 -0.162 0.000 0.858 87 P CB 0.452 32.083 31.700 -0.114 0.000 0.789 88 K N -0.825 119.354 120.400 -0.367 0.000 2.288 88 K HA 0.140 4.462 4.320 0.002 0.000 0.201 88 K C 1.273 177.569 176.600 -0.507 0.000 1.048 88 K CA 0.920 56.888 56.287 -0.532 0.000 0.956 88 K CB -0.250 31.653 32.500 -0.995 0.000 0.746 88 K HN 0.093 nan 8.250 nan 0.000 0.461 89 A N 0.471 122.989 122.820 -0.503 0.000 3.141 89 A HA -0.198 4.123 4.320 0.002 0.000 0.242 89 A C -0.536 176.780 177.584 -0.447 0.000 1.313 89 A CA 1.269 52.948 52.037 -0.597 0.000 1.060 89 A CB -2.579 15.935 19.000 -0.810 0.000 1.153 89 A HN 0.547 nan 8.150 nan 0.000 0.847 90 Y N -2.414 117.619 120.300 -0.445 0.000 2.424 90 Y HA 0.676 5.228 4.550 0.002 0.000 0.323 90 Y C -1.012 174.728 175.900 -0.266 0.000 1.174 90 Y CA -0.561 57.338 58.100 -0.335 0.000 1.060 90 Y CB 0.410 38.721 38.460 -0.248 0.000 1.314 90 Y HN 0.502 nan 8.280 nan 0.000 0.439 91 Q N 4.958 124.793 119.800 0.059 0.000 2.278 91 Q HA 0.549 4.890 4.340 0.002 0.000 0.257 91 Q C -0.992 175.129 176.000 0.202 0.000 0.928 91 Q CA -0.718 55.155 55.803 0.116 0.000 0.932 91 Q CB 1.056 29.936 28.738 0.236 0.000 1.221 91 Q HN 0.890 nan 8.270 nan 0.000 0.434 92 I N 3.176 123.847 120.570 0.169 0.000 2.452 92 I HA 0.083 4.254 4.170 0.002 0.000 0.287 92 I C 0.422 176.732 176.117 0.322 0.000 1.079 92 I CA 0.264 61.618 61.300 0.090 0.000 1.387 92 I CB 0.948 38.683 38.000 -0.443 0.000 1.404 92 I HN 0.639 nan 8.210 nan 0.000 0.522 93 S N 5.323 121.224 115.700 0.334 0.000 3.642 93 S HA 0.531 5.002 4.470 0.002 0.000 0.312 93 S C -1.340 173.441 174.600 0.303 0.000 1.117 93 S CA -0.540 57.905 58.200 0.409 0.000 1.104 93 S CB 1.706 65.110 63.200 0.341 0.000 1.397 93 S HN 0.657 nan 8.310 nan 0.000 0.756 94 Q N -0.067 119.782 119.800 0.082 0.000 2.315 94 Q HA 0.449 4.790 4.340 0.002 0.000 0.273 94 Q C -1.141 174.714 176.000 -0.241 0.000 1.053 94 Q CA -0.485 55.259 55.803 -0.097 0.000 0.817 94 Q CB 2.096 30.738 28.738 -0.161 0.000 1.326 94 Q HN 0.611 nan 8.270 nan 0.000 0.423 95 F N 0.911 120.659 119.950 -0.337 0.000 2.480 95 F HA 0.265 4.794 4.527 0.003 0.000 0.258 95 F C -0.063 175.549 175.800 -0.314 0.000 0.941 95 F CA 0.571 58.288 58.000 -0.471 0.000 1.085 95 F CB 0.558 39.244 39.000 -0.523 0.000 1.222 95 F HN 0.482 nan 8.300 nan 0.000 0.724 96 D N 1.273 121.547 120.400 -0.209 0.000 2.348 96 D HA 0.208 4.850 4.640 0.002 0.000 0.249 96 D C -0.320 175.880 176.300 -0.166 0.000 1.110 96 D CA 0.138 53.986 54.000 -0.254 0.000 0.967 96 D CB 0.656 41.402 40.800 -0.090 0.000 1.139 96 D HN 0.291 nan 8.370 nan 0.000 0.466 97 Q N -1.598 118.110 119.800 -0.153 0.000 2.468 97 Q HA -0.133 4.208 4.340 0.002 0.000 0.289 97 Q C -2.228 173.682 176.000 -0.150 0.000 1.299 97 Q CA 0.108 55.835 55.803 -0.128 0.000 0.838 97 Q CB -1.605 27.076 28.738 -0.095 0.000 1.195 97 Q HN 0.375 nan 8.270 nan 0.000 0.456 98 P HA -0.003 nan 4.420 nan 0.000 0.271 98 P C 0.799 178.036 177.300 -0.104 0.000 1.218 98 P CA -0.025 63.011 63.100 -0.107 0.000 0.780 98 P CB 0.677 32.345 31.700 -0.053 0.000 0.901 99 I N 0.897 121.405 120.570 -0.104 0.000 2.399 99 I HA -0.137 4.034 4.170 0.002 0.000 0.254 99 I C 0.831 176.885 176.117 -0.105 0.000 1.146 99 I CA 1.524 62.750 61.300 -0.123 0.000 1.412 99 I CB -0.291 37.643 38.000 -0.110 0.000 1.076 99 I HN 0.464 nan 8.210 nan 0.000 0.432 100 G N 0.645 109.402 108.800 -0.072 0.000 2.687 100 G HA2 0.564 4.525 3.960 0.002 0.000 0.301 100 G HA3 0.564 4.525 3.960 0.002 0.000 0.301 100 G C -1.404 173.462 174.900 -0.056 0.000 1.416 100 G CA -0.410 44.648 45.100 -0.069 0.000 1.005 100 G HN 0.218 nan 8.290 nan 0.000 0.509 101 E N 1.080 121.246 120.200 -0.057 0.000 2.369 101 E HA 0.325 4.676 4.350 0.002 0.000 0.270 101 E C -0.617 175.965 176.600 -0.029 0.000 0.909 101 E CA -1.112 55.260 56.400 -0.046 0.000 0.775 101 E CB 1.821 31.486 29.700 -0.058 0.000 1.270 101 E HN 0.520 nan 8.360 nan 0.000 0.445 102 N N 0.868 119.559 118.700 -0.015 0.000 2.607 102 N HA -0.179 4.562 4.740 0.002 0.000 0.285 102 N C -0.516 175.023 175.510 0.048 0.000 1.151 102 N CA 1.148 54.206 53.050 0.015 0.000 0.749 102 N CB -0.800 37.693 38.487 0.010 0.000 0.923 102 N HN 0.694 nan 8.380 nan 0.000 0.552 103 G N -0.251 108.579 108.800 0.049 0.000 3.209 103 G HA2 0.839 4.800 3.960 0.002 0.000 0.236 103 G HA3 0.839 4.800 3.960 0.002 0.000 0.236 103 G C -0.865 174.121 174.900 0.144 0.000 1.329 103 G CA -0.486 44.632 45.100 0.031 0.000 1.015 103 G HN 0.485 nan 8.290 nan 0.000 0.571 104 Y N -2.178 118.116 120.300 -0.010 0.000 2.774 104 Y HA 0.684 5.235 4.550 0.001 0.000 0.346 104 Y C -1.198 174.699 175.900 -0.005 0.000 1.222 104 Y CA -1.800 56.303 58.100 0.006 0.000 1.088 104 Y CB 0.803 39.261 38.460 -0.003 0.000 1.354 104 Y HN 0.891 nan 8.280 nan 0.000 0.455 105 I N -0.681 119.984 120.570 0.158 0.000 2.827 105 I HA 0.616 4.788 4.170 0.002 0.000 0.298 105 I C -1.697 174.518 176.117 0.164 0.000 1.235 105 I CA -1.006 60.326 61.300 0.053 0.000 1.021 105 I CB 2.671 40.638 38.000 -0.055 0.000 1.259 105 I HN 0.540 nan 8.210 nan 0.000 0.427 106 D N 6.077 126.546 120.400 0.115 0.000 2.177 106 D HA 0.668 5.309 4.640 0.002 0.000 0.247 106 D C -0.362 175.966 176.300 0.047 0.000 1.063 106 D CA 0.078 54.133 54.000 0.093 0.000 0.867 106 D CB 2.653 43.501 40.800 0.080 0.000 1.168 106 D HN 0.691 nan 8.370 nan 0.000 0.445 107 I N -2.177 118.424 120.570 0.051 0.000 2.828 107 I HA 0.575 4.746 4.170 0.002 0.000 0.302 107 I C -0.855 175.283 176.117 0.035 0.000 1.101 107 I CA -1.036 60.290 61.300 0.044 0.000 1.031 107 I CB 2.539 40.578 38.000 0.066 0.000 1.231 107 I HN -0.116 nan 8.210 nan 0.000 0.427 108 E N 3.595 123.813 120.200 0.031 0.000 2.114 108 E HA 0.577 4.928 4.350 0.002 0.000 0.266 108 E C -0.950 175.657 176.600 0.013 0.000 0.896 108 E CA -0.411 55.999 56.400 0.016 0.000 0.750 108 E CB 1.842 31.545 29.700 0.006 0.000 1.121 108 E HN 0.576 nan 8.360 nan 0.000 0.413 109 V N 0.503 120.423 119.914 0.010 0.000 3.019 109 V HA 0.431 4.552 4.120 0.002 0.000 0.317 109 V C -0.145 175.946 176.094 -0.005 0.000 1.094 109 V CA -1.437 60.866 62.300 0.005 0.000 1.000 109 V CB 1.649 33.480 31.823 0.013 0.000 1.060 109 V HN 0.698 nan 8.190 nan 0.000 0.443 110 D N 1.008 121.401 120.400 -0.011 0.000 2.662 110 D HA 0.331 4.972 4.640 0.002 0.000 0.237 110 D C 0.668 176.963 176.300 -0.008 0.000 1.154 110 D CA 1.622 55.614 54.000 -0.013 0.000 0.861 110 D CB 0.200 40.992 40.800 -0.014 0.000 1.146 110 D HN 1.491 nan 8.370 nan 0.000 0.518 111 G N 2.543 111.339 108.800 -0.008 0.000 2.637 111 G HA2 -0.158 3.804 3.960 0.002 0.000 0.211 111 G HA3 -0.158 3.804 3.960 0.002 0.000 0.211 111 G C -0.279 174.618 174.900 -0.005 0.000 1.213 111 G CA 0.169 45.266 45.100 -0.006 0.000 1.207 111 G HN 0.726 nan 8.290 nan 0.000 0.559 112 E N -1.287 118.911 120.200 -0.004 0.000 4.106 112 E HA 0.558 4.909 4.350 0.002 0.000 0.167 112 E C -0.376 176.225 176.600 0.001 0.000 1.009 112 E CA 0.085 56.483 56.400 -0.002 0.000 1.003 112 E CB 0.866 30.564 29.700 -0.003 0.000 1.840 112 E HN 0.442 nan 8.360 nan 0.000 0.386 113 T N 1.306 115.861 114.554 0.001 0.000 2.856 113 T HA 0.348 4.699 4.350 0.002 0.000 0.292 113 T C -0.405 174.297 174.700 0.004 0.000 0.980 113 T CA -0.136 61.968 62.100 0.005 0.000 1.091 113 T CB 0.892 69.762 68.868 0.004 0.000 0.936 113 T HN 0.169 nan 8.240 nan 0.000 0.503 114 K N 2.302 122.710 120.400 0.013 0.000 2.578 114 K HA 0.339 4.660 4.320 0.002 0.000 0.250 114 K C -0.696 175.920 176.600 0.026 0.000 0.955 114 K CA -0.767 55.526 56.287 0.011 0.000 0.825 114 K CB 1.369 33.877 32.500 0.012 0.000 1.151 114 K HN 0.515 nan 8.250 nan 0.000 0.432 115 R N 6.281 126.787 120.500 0.010 0.000 2.242 115 R HA 0.252 4.593 4.340 0.002 0.000 0.334 115 R C -0.681 175.646 176.300 0.045 0.000 1.071 115 R CA -0.229 55.889 56.100 0.030 0.000 0.922 115 R CB 0.228 30.490 30.300 -0.063 0.000 1.023 115 R HN 0.553 nan 8.270 nan 0.000 0.458 116 I N 4.059 124.691 120.570 0.103 0.000 2.331 116 I HA 0.264 4.435 4.170 0.002 0.000 0.292 116 I C 1.003 177.201 176.117 0.134 0.000 0.998 116 I CA -0.620 60.732 61.300 0.086 0.000 1.267 116 I CB 1.767 39.820 38.000 0.089 0.000 1.386 116 I HN 0.732 nan 8.210 nan 0.000 0.476 117 G N 6.848 115.692 108.800 0.073 0.000 2.444 117 G HA2 0.573 4.534 3.960 0.002 0.000 0.268 117 G HA3 0.573 4.534 3.960 0.002 0.000 0.268 117 G C -0.483 174.459 174.900 0.070 0.000 1.203 117 G CA -0.421 44.736 45.100 0.096 0.000 0.835 117 G HN 0.546 nan 8.290 nan 0.000 0.543 118 I N 1.778 122.400 120.570 0.086 0.000 2.382 118 I HA 0.137 4.308 4.170 0.002 0.000 0.285 118 I C 1.535 177.665 176.117 0.021 0.000 1.007 118 I CA -0.507 60.827 61.300 0.057 0.000 1.142 118 I CB 2.089 40.129 38.000 0.066 0.000 1.289 118 I HN 0.687 nan 8.210 nan 0.000 0.453 119 T N 5.397 119.950 114.554 -0.003 0.000 2.904 119 T HA 0.020 4.371 4.350 0.002 0.000 0.267 119 T C 0.753 175.438 174.700 -0.024 0.000 1.059 119 T CA 0.845 62.935 62.100 -0.017 0.000 1.137 119 T CB 0.178 69.026 68.868 -0.032 0.000 0.879 119 T HN 0.733 nan 8.240 nan 0.000 0.467 120 R N -0.880 119.609 120.500 -0.018 0.000 2.690 120 R HA 0.660 5.001 4.340 0.002 0.000 0.269 120 R C -2.187 174.104 176.300 -0.014 0.000 1.037 120 R CA -1.127 54.965 56.100 -0.012 0.000 0.877 120 R CB 0.952 31.254 30.300 0.004 0.000 1.255 120 R HN 0.234 nan 8.270 nan 0.000 0.467 121 L N 2.839 124.056 121.223 -0.010 0.000 2.491 121 L HA 0.520 4.861 4.340 0.002 0.000 0.267 121 L C -1.222 175.654 176.870 0.010 0.000 0.971 121 L CA -0.462 54.350 54.840 -0.047 0.000 0.857 121 L CB 1.455 43.482 42.059 -0.054 0.000 1.226 121 L HN 0.914 nan 8.230 nan 0.000 0.408 122 H N 3.315 122.368 119.070 -0.029 0.000 2.797 122 H HA 0.541 5.098 4.556 0.002 0.000 0.372 122 H C -1.414 173.949 175.328 0.057 0.000 1.168 122 H CA -1.315 54.725 56.048 -0.014 0.000 1.163 122 H CB 1.756 31.505 29.762 -0.022 0.000 1.778 122 H HN 0.494 nan 8.280 nan 0.000 0.551 123 M N 1.805 121.551 119.600 0.245 0.000 2.216 123 M HA 0.304 4.785 4.480 0.002 0.000 0.356 123 M C -0.339 176.233 176.300 0.453 0.000 1.205 123 M CA 0.288 55.764 55.300 0.294 0.000 1.122 123 M CB 1.304 34.120 32.600 0.360 0.000 1.571 123 M HN 0.632 nan 8.290 nan 0.000 0.464 124 E N 0.890 121.307 120.200 0.361 0.000 2.446 124 E HA 0.404 4.755 4.350 0.002 0.000 0.269 124 E C -1.465 175.300 176.600 0.275 0.000 0.977 124 E CA -0.980 55.660 56.400 0.399 0.000 0.854 124 E CB 2.230 32.145 29.700 0.359 0.000 1.545 124 E HN 0.685 nan 8.360 nan 0.000 0.448 125 E N 0.947 121.321 120.200 0.289 0.000 2.222 125 E HA 0.351 4.702 4.350 0.002 0.000 0.267 125 E C -1.138 175.538 176.600 0.127 0.000 0.884 125 E CA -0.796 55.712 56.400 0.180 0.000 0.764 125 E CB 1.843 31.719 29.700 0.294 0.000 1.169 125 E HN 0.243 nan 8.360 nan 0.000 0.413 126 D N 1.518 121.959 120.400 0.068 0.000 2.357 126 D HA 0.331 4.972 4.640 0.002 0.000 0.242 126 D C -0.634 175.686 176.300 0.033 0.000 1.153 126 D CA -0.028 53.996 54.000 0.040 0.000 0.918 126 D CB 1.429 42.245 40.800 0.026 0.000 1.181 126 D HN 0.592 nan 8.370 nan 0.000 0.435 127 A N 1.078 123.915 122.820 0.029 0.000 2.252 127 A HA 0.687 5.009 4.320 0.002 0.000 0.305 127 A C 0.670 178.256 177.584 0.004 0.000 1.097 127 A CA -0.049 52.009 52.037 0.035 0.000 0.849 127 A CB 0.573 19.627 19.000 0.089 0.000 1.142 127 A HN 0.525 nan 8.150 nan 0.000 0.499 128 G N -0.641 108.157 108.800 -0.003 0.000 2.588 128 G HA2 0.467 4.428 3.960 0.002 0.000 0.278 128 G HA3 0.467 4.428 3.960 0.002 0.000 0.278 128 G C -0.195 174.699 174.900 -0.010 0.000 1.307 128 G CA -0.376 44.697 45.100 -0.045 0.000 1.016 128 G HN 0.799 nan 8.290 nan 0.000 0.503 129 K N -1.007 119.369 120.400 -0.039 0.000 2.207 129 K HA 0.518 4.840 4.320 0.002 0.000 0.255 129 K C -0.754 175.825 176.600 -0.034 0.000 0.941 129 K CA -0.408 55.872 56.287 -0.012 0.000 0.825 129 K CB 1.625 34.118 32.500 -0.011 0.000 1.119 129 K HN 0.333 nan 8.250 nan 0.000 0.430 130 S N 2.371 118.044 115.700 -0.045 0.000 2.622 130 S HA 0.244 4.715 4.470 0.002 0.000 0.283 130 S C -1.085 173.342 174.600 -0.287 0.000 1.197 130 S CA -0.603 57.507 58.200 -0.151 0.000 1.146 130 S CB 0.523 63.632 63.200 -0.152 0.000 1.007 130 S HN 0.632 nan 8.310 nan 0.000 0.478 131 T N 5.645 120.082 114.554 -0.195 0.000 2.779 131 T HA 0.195 4.547 4.350 0.002 0.000 0.296 131 T C -0.149 174.422 174.700 -0.215 0.000 0.938 131 T CA -0.109 61.893 62.100 -0.164 0.000 1.119 131 T CB -0.042 68.792 68.868 -0.058 0.000 0.891 131 T HN 0.526 nan 8.240 nan 0.000 0.526 132 H N 4.267 123.321 119.070 -0.027 0.000 2.934 132 H HA 0.241 4.799 4.556 0.002 0.000 0.273 132 H C 0.339 175.588 175.328 -0.131 0.000 1.121 132 H CA -0.020 55.987 56.048 -0.069 0.000 1.451 132 H CB 0.392 30.125 29.762 -0.048 0.000 1.469 132 H HN 0.258 nan 8.280 nan 0.000 0.476 133 K N 2.046 122.358 120.400 -0.146 0.000 2.324 133 K HA 0.342 4.663 4.320 0.002 0.000 0.253 133 K C 0.896 177.000 176.600 -0.826 0.000 0.932 133 K CA -0.276 55.819 56.287 -0.319 0.000 0.799 133 K CB 3.004 35.382 32.500 -0.203 0.000 1.154 133 K HN 0.862 nan 8.250 nan 0.000 0.425 134 G N 2.611 111.025 108.800 -0.643 0.000 2.574 134 G HA2 -0.306 3.656 3.960 0.002 0.000 0.295 134 G HA3 -0.306 3.656 3.960 0.002 0.000 0.295 134 G C 0.331 174.931 174.900 -0.499 0.000 1.300 134 G CA -0.005 44.694 45.100 -0.668 0.000 0.944 134 G HN 0.620 nan 8.290 nan 0.000 0.551 135 E N 0.726 120.797 120.200 -0.214 0.000 2.463 135 E HA 0.216 4.567 4.350 0.002 0.000 0.191 135 E C 0.581 177.257 176.600 0.127 0.000 1.083 135 E CA 0.645 57.054 56.400 0.016 0.000 0.872 135 E CB -0.211 29.558 29.700 0.116 0.000 0.966 135 E HN 0.499 nan 8.360 nan 0.000 0.491 136 Y N -2.480 117.841 120.300 0.035 0.000 2.833 136 Y HA 0.742 5.293 4.550 0.002 0.000 0.323 136 Y C 0.272 176.202 175.900 0.050 0.000 1.220 136 Y CA -1.963 56.155 58.100 0.030 0.000 1.174 136 Y CB 0.481 38.948 38.460 0.011 0.000 1.404 136 Y HN -0.382 nan 8.280 nan 0.000 0.607 137 S N 0.852 116.657 115.700 0.175 0.000 2.546 137 S HA 0.583 5.055 4.470 0.002 0.000 0.272 137 S C -1.630 172.998 174.600 0.046 0.000 1.140 137 S CA -0.742 57.482 58.200 0.041 0.000 0.920 137 S CB 1.207 64.402 63.200 -0.008 0.000 1.083 137 S HN 0.444 nan 8.310 nan 0.000 0.476 138 L N 2.934 124.153 121.223 -0.006 0.000 2.322 138 L HA 0.679 5.021 4.340 0.002 0.000 0.279 138 L C -0.574 176.265 176.870 -0.052 0.000 1.036 138 L CA -0.591 54.252 54.840 0.006 0.000 0.807 138 L CB 1.420 43.493 42.059 0.023 0.000 1.226 138 L HN 0.406 nan 8.230 nan 0.000 0.433 139 V N 2.053 121.942 119.914 -0.042 0.000 2.483 139 V HA 0.351 4.473 4.120 0.002 0.000 0.297 139 V C -0.630 175.434 176.094 -0.051 0.000 1.027 139 V CA -0.730 61.533 62.300 -0.061 0.000 0.855 139 V CB 2.280 34.060 31.823 -0.072 0.000 0.995 139 V HN 0.651 nan 8.190 nan 0.000 0.424 140 D N 4.358 124.721 120.400 -0.061 0.000 2.381 140 D HA 0.342 4.983 4.640 0.002 0.000 0.235 140 D C 0.004 176.237 176.300 -0.112 0.000 1.068 140 D CA -0.466 53.488 54.000 -0.076 0.000 0.832 140 D CB 2.032 42.791 40.800 -0.069 0.000 1.101 140 D HN 0.233 nan 8.370 nan 0.000 0.515 141 L N 4.157 125.311 121.223 -0.115 0.000 2.653 141 L HA 0.145 4.486 4.340 0.002 0.000 0.232 141 L C 1.574 178.319 176.870 -0.209 0.000 1.169 141 L CA 0.103 54.863 54.840 -0.132 0.000 0.951 141 L CB -1.227 40.779 42.059 -0.089 0.000 1.181 141 L HN 0.350 nan 8.230 nan 0.000 0.460 142 N N 0.780 119.291 118.700 -0.314 0.000 2.069 142 N HA -0.221 4.520 4.740 0.002 0.000 0.191 142 N C 1.912 177.007 175.510 -0.691 0.000 1.031 142 N CA 1.200 53.934 53.050 -0.527 0.000 0.852 142 N CB -0.078 37.932 38.487 -0.795 0.000 1.018 142 N HN 0.326 nan 8.380 nan 0.000 0.423 143 R N 0.749 120.822 120.500 -0.712 0.000 2.240 143 R HA 0.026 4.367 4.340 0.002 0.000 0.203 143 R C 0.512 176.706 176.300 -0.177 0.000 1.011 143 R CA 0.065 55.904 56.100 -0.434 0.000 1.007 143 R CB 0.067 30.212 30.300 -0.260 0.000 0.911 143 R HN 0.118 nan 8.270 nan 0.000 0.468 144 Q N 0.674 120.379 119.800 -0.158 0.000 2.333 144 Q HA -0.025 4.316 4.340 0.002 0.000 0.299 144 Q C 0.497 176.464 176.000 -0.055 0.000 1.067 144 Q CA 1.801 57.556 55.803 -0.080 0.000 0.943 144 Q CB 0.711 29.402 28.738 -0.079 0.000 1.233 144 Q HN 0.551 nan 8.270 nan 0.000 0.401 145 G N 3.081 111.874 108.800 -0.011 0.000 2.179 145 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 145 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 145 G C 0.179 175.070 174.900 -0.016 0.000 0.977 145 G CA 0.456 45.563 45.100 0.013 0.000 0.641 145 G HN 0.672 nan 8.290 nan 0.000 0.533 146 T N 4.369 118.917 114.554 -0.009 0.000 2.853 146 T HA 0.444 4.795 4.350 0.002 0.000 0.298 146 T C -1.802 172.895 174.700 -0.005 0.000 0.978 146 T CA -0.066 62.034 62.100 0.000 0.000 1.152 146 T CB 1.519 70.411 68.868 0.040 0.000 0.914 146 T HN 0.267 nan 8.240 nan 0.000 0.539 147 P HA 0.112 nan 4.420 nan 0.000 0.261 147 P C -0.668 176.656 177.300 0.039 0.000 1.203 147 P CA 0.201 63.272 63.100 -0.047 0.000 0.767 147 P CB 0.367 32.011 31.700 -0.094 0.000 0.785 148 L N 4.535 125.802 121.223 0.074 0.000 2.271 148 L HA 0.664 5.005 4.340 0.002 0.000 0.265 148 L C 0.712 177.654 176.870 0.119 0.000 1.013 148 L CA -1.389 53.520 54.840 0.116 0.000 0.820 148 L CB 1.656 43.805 42.059 0.151 0.000 1.352 148 L HN 0.322 nan 8.230 nan 0.000 0.443 149 I N -1.873 118.754 120.570 0.095 0.000 2.619 149 I HA 0.551 4.722 4.170 0.002 0.000 0.292 149 I C -1.129 174.928 176.117 -0.099 0.000 1.100 149 I CA -0.585 60.723 61.300 0.013 0.000 1.043 149 I CB 2.351 40.362 38.000 0.018 0.000 1.239 149 I HN 0.585 nan 8.210 nan 0.000 0.420 150 E N 5.846 125.834 120.200 -0.354 0.000 2.166 150 E HA 0.636 4.987 4.350 0.002 0.000 0.275 150 E C -1.445 174.894 176.600 -0.435 0.000 0.941 150 E CA -0.825 55.229 56.400 -0.577 0.000 0.784 150 E CB 2.036 31.204 29.700 -0.886 0.000 1.115 150 E HN 0.645 nan 8.360 nan 0.000 0.399 151 I N 4.485 124.874 120.570 -0.302 0.000 2.418 151 I HA 0.296 4.467 4.170 0.002 0.000 0.287 151 I C -0.895 175.160 176.117 -0.105 0.000 1.008 151 I CA -1.003 60.206 61.300 -0.150 0.000 1.104 151 I CB 1.768 39.719 38.000 -0.082 0.000 1.264 151 I HN 0.220 nan 8.210 nan 0.000 0.438 152 V N 4.828 124.705 119.914 -0.063 0.000 2.409 152 V HA 0.342 4.463 4.120 0.002 0.000 0.291 152 V C 0.400 176.477 176.094 -0.028 0.000 1.020 152 V CA -0.636 61.637 62.300 -0.044 0.000 0.848 152 V CB 1.673 33.477 31.823 -0.031 0.000 0.990 152 V HN 0.888 nan 8.190 nan 0.000 0.430 153 S N 2.897 118.559 115.700 -0.064 0.000 2.603 153 S HA 0.457 4.928 4.470 0.002 0.000 0.268 153 S C -0.164 174.370 174.600 -0.111 0.000 1.317 153 S CA -0.428 57.697 58.200 -0.125 0.000 1.012 153 S CB 1.438 64.381 63.200 -0.427 0.000 0.926 153 S HN 0.763 nan 8.310 nan 0.000 0.539 154 E N 1.304 121.449 120.200 -0.092 0.000 2.374 154 E HA 0.276 4.628 4.350 0.002 0.000 0.260 154 E C -2.080 174.460 176.600 -0.101 0.000 1.101 154 E CA -2.196 54.162 56.400 -0.070 0.000 0.907 154 E CB 0.398 30.074 29.700 -0.041 0.000 1.014 154 E HN 0.506 nan 8.360 nan 0.000 0.427 155 P HA 0.061 nan 4.420 nan 0.000 0.228 155 P C -0.809 176.449 177.300 -0.070 0.000 1.748 155 P CA 0.166 63.215 63.100 -0.085 0.000 0.909 155 P CB 0.275 31.935 31.700 -0.066 0.000 1.882 156 D N 0.237 120.583 120.400 -0.091 0.000 2.216 156 D HA -0.001 4.641 4.640 0.002 0.000 0.208 156 D C 1.302 177.555 176.300 -0.079 0.000 0.960 156 D CA 0.229 54.188 54.000 -0.068 0.000 0.861 156 D CB -0.411 40.356 40.800 -0.055 0.000 0.985 156 D HN 0.320 nan 8.370 nan 0.000 0.493 157 I N 0.606 121.098 120.570 -0.131 0.000 2.880 157 I HA -0.055 4.116 4.170 0.002 0.000 0.296 157 I C 0.505 176.574 176.117 -0.079 0.000 1.220 157 I CA 0.387 61.619 61.300 -0.113 0.000 1.435 157 I CB 0.663 38.554 38.000 -0.182 0.000 1.339 157 I HN -0.237 nan 8.210 nan 0.000 0.583 158 R N 4.987 125.453 120.500 -0.055 0.000 2.629 158 R HA 0.307 4.649 4.340 0.002 0.000 0.386 158 R C -0.664 175.599 176.300 -0.062 0.000 1.071 158 R CA 0.294 56.360 56.100 -0.056 0.000 1.104 158 R CB -0.598 29.678 30.300 -0.040 0.000 1.370 158 R HN 0.912 nan 8.270 nan 0.000 0.574 159 S N -1.674 113.996 115.700 -0.050 0.000 2.586 159 S HA 0.246 4.717 4.470 0.002 0.000 0.277 159 S C -2.618 171.971 174.600 -0.018 0.000 1.131 159 S CA -0.959 57.216 58.200 -0.041 0.000 0.848 159 S CB 2.352 65.535 63.200 -0.029 0.000 1.091 159 S HN -0.199 nan 8.310 nan 0.000 0.453 160 P HA -0.098 nan 4.420 nan 0.000 0.222 160 P C 0.876 178.205 177.300 0.048 0.000 1.142 160 P CA 0.995 64.104 63.100 0.015 0.000 0.788 160 P CB 0.128 31.839 31.700 0.017 0.000 0.767 161 K N 0.335 120.756 120.400 0.035 0.000 2.166 161 K HA 0.003 4.324 4.320 0.002 0.000 0.201 161 K C 2.015 178.663 176.600 0.080 0.000 1.052 161 K CA 0.808 57.125 56.287 0.051 0.000 0.969 161 K CB -0.165 32.339 32.500 0.006 0.000 0.761 161 K HN 0.226 nan 8.250 nan 0.000 0.459 162 E N 0.416 120.644 120.200 0.046 0.000 2.150 162 E HA -0.123 4.228 4.350 0.002 0.000 0.193 162 E C 1.848 178.493 176.600 0.075 0.000 0.985 162 E CA 0.934 57.364 56.400 0.050 0.000 0.814 162 E CB 0.001 29.708 29.700 0.011 0.000 0.752 162 E HN 0.231 nan 8.360 nan 0.000 0.466 163 A N 0.834 123.685 122.820 0.051 0.000 1.902 163 A HA -0.218 4.103 4.320 0.002 0.000 0.217 163 A C 2.020 179.645 177.584 0.067 0.000 1.181 163 A CA 1.317 53.378 52.037 0.040 0.000 0.623 163 A CB -0.702 18.302 19.000 0.006 0.000 0.818 163 A HN 0.377 nan 8.150 nan 0.000 0.443 164 Y N 0.676 120.957 120.300 -0.030 0.000 2.114 164 Y HA -0.089 4.463 4.550 0.002 0.000 0.284 164 Y C 2.697 178.536 175.900 -0.102 0.000 1.143 164 Y CA 1.282 59.338 58.100 -0.073 0.000 1.135 164 Y CB -0.768 37.688 38.460 -0.008 0.000 0.980 164 Y HN 0.300 nan 8.280 nan 0.000 0.499 165 A N -0.438 122.558 122.820 0.294 0.000 1.948 165 A HA -0.293 4.028 4.320 0.002 0.000 0.220 165 A C 2.183 179.786 177.584 0.031 0.000 1.177 165 A CA 1.967 54.118 52.037 0.190 0.000 0.636 165 A CB -1.662 17.422 19.000 0.140 0.000 0.815 165 A HN 0.741 nan 8.150 nan 0.000 0.449 166 Y N 0.128 120.368 120.300 -0.099 0.000 2.089 166 Y HA -0.186 4.365 4.550 0.002 0.000 0.282 166 Y C 1.981 177.721 175.900 -0.268 0.000 1.139 166 Y CA 1.776 59.788 58.100 -0.146 0.000 1.123 166 Y CB -0.367 38.019 38.460 -0.124 0.000 0.980 166 Y HN 0.190 nan 8.280 nan 0.000 0.493 167 L N 1.034 121.989 121.223 -0.447 0.000 2.079 167 L HA -0.228 4.114 4.340 0.002 0.000 0.210 167 L C 2.488 178.799 176.870 -0.932 0.000 1.081 167 L CA 1.999 56.313 54.840 -0.876 0.000 0.752 167 L CB -1.523 39.682 42.059 -1.424 0.000 0.896 167 L HN 0.436 nan 8.230 nan 0.000 0.433 168 E N -0.709 119.068 120.200 -0.705 0.000 2.047 168 E HA -0.226 4.125 4.350 0.002 0.000 0.191 168 E C 2.215 178.732 176.600 -0.139 0.000 0.987 168 E CA 0.882 57.143 56.400 -0.233 0.000 0.799 168 E CB 0.153 29.852 29.700 -0.001 0.000 0.752 168 E HN 0.143 nan 8.360 nan 0.000 0.449 169 K N 0.872 121.158 120.400 -0.191 0.000 2.025 169 K HA -0.152 4.169 4.320 0.002 0.000 0.207 169 K C 2.297 178.746 176.600 -0.251 0.000 1.049 169 K CA 0.683 56.858 56.287 -0.186 0.000 0.933 169 K CB -0.630 31.770 32.500 -0.166 0.000 0.714 169 K HN 0.164 nan 8.250 nan 0.000 0.438 170 L N 1.953 122.942 121.223 -0.390 0.000 1.989 170 L HA -0.184 4.157 4.340 0.002 0.000 0.211 170 L C 2.540 179.283 176.870 -0.212 0.000 1.071 170 L CA 1.841 56.445 54.840 -0.394 0.000 0.749 170 L CB -0.757 40.915 42.059 -0.645 0.000 0.890 170 L HN 0.126 nan 8.230 nan 0.000 0.431 171 R N -0.496 119.921 120.500 -0.138 0.000 2.096 171 R HA -0.178 4.163 4.340 0.002 0.000 0.240 171 R C 2.481 178.784 176.300 0.005 0.000 1.139 171 R CA 1.857 57.972 56.100 0.025 0.000 0.952 171 R CB -1.058 29.400 30.300 0.263 0.000 0.854 171 R HN 0.596 nan 8.270 nan 0.000 0.436 172 S N 0.300 115.987 115.700 -0.023 0.000 2.359 172 S HA -0.122 4.349 4.470 0.002 0.000 0.222 172 S C 2.188 176.747 174.600 -0.068 0.000 1.038 172 S CA 1.629 59.815 58.200 -0.022 0.000 1.051 172 S CB -0.243 62.901 63.200 -0.093 0.000 0.944 172 S HN 0.390 nan 8.310 nan 0.000 0.433 173 I N 0.521 120.983 120.570 -0.180 0.000 2.226 173 I HA -0.162 4.009 4.170 0.002 0.000 0.245 173 I C 2.174 178.234 176.117 -0.095 0.000 1.100 173 I CA 1.012 62.182 61.300 -0.217 0.000 1.374 173 I CB -0.394 37.466 38.000 -0.233 0.000 1.057 173 I HN 0.311 nan 8.210 nan 0.000 0.413 174 I N 0.419 120.943 120.570 -0.076 0.000 2.226 174 I HA -0.303 3.868 4.170 0.002 0.000 0.245 174 I C 2.625 178.735 176.117 -0.011 0.000 1.100 174 I CA 1.438 62.708 61.300 -0.049 0.000 1.374 174 I CB -0.679 37.295 38.000 -0.043 0.000 1.057 174 I HN 0.275 nan 8.210 nan 0.000 0.413 175 Q N -0.250 119.570 119.800 0.033 0.000 2.152 175 Q HA -0.262 4.079 4.340 0.002 0.000 0.206 175 Q C 2.278 178.327 176.000 0.081 0.000 0.985 175 Q CA 1.949 57.785 55.803 0.055 0.000 0.863 175 Q CB -0.308 28.483 28.738 0.088 0.000 0.904 175 Q HN 0.507 nan 8.270 nan 0.000 0.422 176 Y N 0.285 120.528 120.300 -0.095 0.000 2.352 176 Y HA -0.127 4.424 4.550 0.002 0.000 0.292 176 Y C 2.561 178.388 175.900 -0.123 0.000 1.136 176 Y CA 1.696 59.739 58.100 -0.094 0.000 1.227 176 Y CB -0.465 37.943 38.460 -0.087 0.000 0.991 176 Y HN 0.304 nan 8.280 nan 0.000 0.545 177 T N -3.487 111.072 114.554 0.008 0.000 3.118 177 T HA 0.138 4.489 4.350 0.002 0.000 0.260 177 T C 1.657 176.200 174.700 -0.263 0.000 1.139 177 T CA 0.536 62.566 62.100 -0.116 0.000 1.085 177 T CB -0.714 68.071 68.868 -0.137 0.000 0.934 177 T HN 0.460 nan 8.240 nan 0.000 0.518 178 G N 0.965 109.626 108.800 -0.232 0.000 2.338 178 G HA2 -0.211 3.750 3.960 0.002 0.000 0.296 178 G HA3 -0.211 3.750 3.960 0.002 0.000 0.296 178 G C 0.580 175.100 174.900 -0.634 0.000 1.040 178 G CA 0.543 45.447 45.100 -0.327 0.000 1.004 178 G HN 1.504 nan 8.290 nan 0.000 0.509 179 V N -3.849 115.761 119.914 -0.508 0.000 3.502 179 V HA 0.779 4.900 4.120 0.002 0.000 0.288 179 V C 0.520 176.586 176.094 -0.046 0.000 1.461 179 V CA 1.011 62.967 62.300 -0.574 0.000 1.029 179 V CB 0.852 32.496 31.823 -0.298 0.000 0.843 179 V HN 1.593 nan 8.190 nan 0.000 0.438 180 S N -0.302 115.368 115.700 -0.051 0.000 2.556 180 S HA 0.356 4.827 4.470 0.002 0.000 0.280 180 S C -0.605 174.001 174.600 0.009 0.000 1.141 180 S CA -0.091 58.130 58.200 0.035 0.000 0.883 180 S CB 1.771 65.006 63.200 0.058 0.000 1.103 180 S HN 0.251 nan 8.310 nan 0.000 0.453 181 D N 1.885 122.300 120.400 0.025 0.000 2.363 181 D HA 0.011 4.652 4.640 0.002 0.000 0.220 181 D C 1.294 177.597 176.300 0.004 0.000 0.994 181 D CA 1.236 55.241 54.000 0.008 0.000 0.890 181 D CB -0.376 40.432 40.800 0.012 0.000 0.906 181 D HN 1.083 nan 8.370 nan 0.000 0.530 182 V N -0.572 119.353 119.914 0.019 0.000 5.342 182 V HA -0.315 3.806 4.120 0.002 0.000 0.236 182 V C -0.009 176.081 176.094 -0.007 0.000 0.696 182 V CA 0.674 62.988 62.300 0.025 0.000 0.609 182 V CB -2.235 29.610 31.823 0.035 0.000 0.315 182 V HN 0.178 nan 8.190 nan 0.000 0.632 183 K N 1.056 121.444 120.400 -0.021 0.000 2.235 183 K HA 0.620 4.941 4.320 0.002 0.000 0.266 183 K C 0.795 177.364 176.600 -0.053 0.000 0.980 183 K CA -0.743 55.504 56.287 -0.067 0.000 0.849 183 K CB 1.853 34.321 32.500 -0.053 0.000 1.098 183 K HN 0.305 nan 8.250 nan 0.000 0.445 184 M N 1.615 121.153 119.600 -0.103 0.000 2.394 184 M HA -0.119 4.362 4.480 0.002 0.000 0.264 184 M C 0.658 176.950 176.300 -0.013 0.000 1.073 184 M CA 1.556 56.832 55.300 -0.039 0.000 1.111 184 M CB 0.023 32.591 32.600 -0.054 0.000 1.401 184 M HN 0.532 nan 8.290 nan 0.000 0.448 185 E N 0.253 120.431 120.200 -0.035 0.000 2.358 185 E HA -0.089 4.262 4.350 0.002 0.000 0.195 185 E C 0.951 177.548 176.600 -0.004 0.000 1.010 185 E CA 0.751 57.146 56.400 -0.009 0.000 0.856 185 E CB -0.105 29.583 29.700 -0.021 0.000 0.795 185 E HN 0.497 nan 8.360 nan 0.000 0.504 186 E N -0.486 119.709 120.200 -0.009 0.000 2.498 186 E HA 0.183 4.534 4.350 0.002 0.000 0.203 186 E C 0.651 177.258 176.600 0.012 0.000 1.013 186 E CA 0.194 56.590 56.400 -0.006 0.000 0.927 186 E CB 0.651 30.341 29.700 -0.016 0.000 1.012 186 E HN 0.294 nan 8.360 nan 0.000 0.482 187 G N 1.962 110.776 108.800 0.024 0.000 2.155 187 G HA2 -0.362 3.600 3.960 0.002 0.000 0.257 187 G HA3 -0.362 3.600 3.960 0.002 0.000 0.257 187 G C 1.006 175.937 174.900 0.053 0.000 0.983 187 G CA 0.816 45.942 45.100 0.043 0.000 0.676 187 G HN 0.402 nan 8.290 nan 0.000 0.528 188 S N -1.142 114.585 115.700 0.045 0.000 2.631 188 S HA 0.598 5.069 4.470 0.002 0.000 0.217 188 S C 0.499 175.140 174.600 0.069 0.000 0.958 188 S CA 0.424 58.658 58.200 0.058 0.000 0.920 188 S CB 0.703 63.931 63.200 0.047 0.000 0.776 188 S HN 1.172 nan 8.310 nan 0.000 0.517 189 L N 1.569 122.837 121.223 0.074 0.000 2.614 189 L HA 0.564 4.906 4.340 0.002 0.000 0.264 189 L C -1.522 175.419 176.870 0.119 0.000 0.940 189 L CA -0.184 54.716 54.840 0.100 0.000 0.903 189 L CB 1.969 44.088 42.059 0.101 0.000 1.306 189 L HN 0.231 nan 8.230 nan 0.000 0.410 190 R N 3.257 123.844 120.500 0.145 0.000 2.888 190 R HA 0.837 5.179 4.340 0.002 0.000 0.266 190 R C -1.260 175.140 176.300 0.166 0.000 1.020 190 R CA -0.622 55.568 56.100 0.151 0.000 0.963 190 R CB 2.468 32.852 30.300 0.140 0.000 1.197 190 R HN 0.642 nan 8.270 nan 0.000 0.481 191 C N 0.973 120.364 119.300 0.151 0.000 2.891 191 C HA 0.524 4.985 4.460 0.002 0.000 0.342 191 C C -1.751 173.302 174.990 0.105 0.000 1.126 191 C CA -0.467 58.627 59.018 0.127 0.000 1.322 191 C CB 1.415 29.224 27.740 0.115 0.000 1.763 191 C HN 0.875 nan 8.230 nan 0.000 0.491 192 D N 2.689 123.140 120.400 0.086 0.000 2.619 192 D HA 0.756 5.397 4.640 0.002 0.000 0.241 192 D C -0.595 175.724 176.300 0.031 0.000 1.087 192 D CA 0.103 54.141 54.000 0.064 0.000 0.851 192 D CB 2.011 42.857 40.800 0.077 0.000 1.474 192 D HN 0.924 nan 8.370 nan 0.000 0.478 193 A N 1.940 124.770 122.820 0.017 0.000 2.374 193 A HA 0.726 5.047 4.320 0.002 0.000 0.317 193 A C -0.933 176.645 177.584 -0.009 0.000 1.094 193 A CA -0.805 51.227 52.037 -0.008 0.000 0.765 193 A CB 1.020 20.009 19.000 -0.018 0.000 1.268 193 A HN 0.514 nan 8.150 nan 0.000 0.438 194 N N 1.105 119.788 118.700 -0.028 0.000 2.346 194 N HA 0.531 5.272 4.740 0.002 0.000 0.289 194 N C -1.540 173.944 175.510 -0.043 0.000 1.027 194 N CA -0.122 52.909 53.050 -0.032 0.000 0.864 194 N CB 2.350 40.811 38.487 -0.042 0.000 1.370 194 N HN 0.729 nan 8.380 nan 0.000 0.481 195 I N 0.234 120.787 120.570 -0.028 0.000 2.686 195 I HA 0.517 4.689 4.170 0.002 0.000 0.295 195 I C -1.225 174.888 176.117 -0.006 0.000 1.114 195 I CA -0.334 60.953 61.300 -0.022 0.000 1.038 195 I CB 1.984 39.979 38.000 -0.008 0.000 1.238 195 I HN 0.398 nan 8.210 nan 0.000 0.420 196 S N 6.146 121.855 115.700 0.014 0.000 2.537 196 S HA 0.717 5.189 4.470 0.002 0.000 0.271 196 S C -1.837 172.874 174.600 0.184 0.000 1.148 196 S CA -0.517 57.734 58.200 0.085 0.000 0.868 196 S CB 1.481 64.682 63.200 0.003 0.000 1.115 196 S HN 0.433 nan 8.310 nan 0.000 0.461 197 L N 3.828 125.181 121.223 0.217 0.000 2.329 197 L HA 0.690 5.031 4.340 0.002 0.000 0.279 197 L C 0.098 177.045 176.870 0.128 0.000 1.014 197 L CA -0.301 54.631 54.840 0.153 0.000 0.814 197 L CB 1.310 43.522 42.059 0.256 0.000 1.257 197 L HN 0.754 nan 8.230 nan 0.000 0.424 198 R N 2.857 123.285 120.500 -0.121 0.000 2.422 198 R HA 0.602 4.943 4.340 0.002 0.000 0.307 198 R C -2.834 173.292 176.300 -0.291 0.000 1.004 198 R CA -1.461 54.409 56.100 -0.383 0.000 0.882 198 R CB 1.385 31.028 30.300 -1.096 0.000 1.164 198 R HN 0.317 nan 8.270 nan 0.000 0.489 199 P HA -0.098 nan 4.420 nan 0.000 0.265 199 P C -0.705 176.506 177.300 -0.147 0.000 1.193 199 P CA 0.168 63.192 63.100 -0.127 0.000 0.765 199 P CB 0.333 31.994 31.700 -0.065 0.000 0.823 200 Y N 1.519 121.828 120.300 0.014 0.000 2.641 200 Y HA 0.159 4.710 4.550 0.002 0.000 0.351 200 Y C 2.307 178.188 175.900 -0.032 0.000 1.269 200 Y CA 1.896 59.985 58.100 -0.017 0.000 1.485 200 Y CB -0.726 37.737 38.460 0.006 0.000 1.364 200 Y HN 0.814 nan 8.280 nan 0.000 0.651 201 G N -0.364 108.539 108.800 0.172 0.000 2.328 201 G HA2 -0.277 3.685 3.960 0.002 0.000 0.256 201 G HA3 -0.277 3.685 3.960 0.002 0.000 0.256 201 G C 0.179 175.094 174.900 0.025 0.000 1.014 201 G CA 0.543 45.685 45.100 0.070 0.000 0.620 201 G HN 0.793 nan 8.290 nan 0.000 0.530 202 Q N -0.115 119.685 119.800 -0.001 0.000 2.445 202 Q HA 0.634 4.975 4.340 0.002 0.000 0.281 202 Q C 0.299 176.246 176.000 -0.087 0.000 1.101 202 Q CA -0.585 55.196 55.803 -0.036 0.000 0.833 202 Q CB 1.442 30.156 28.738 -0.041 0.000 1.416 202 Q HN 0.100 nan 8.270 nan 0.000 0.451 203 E N 0.828 120.981 120.200 -0.078 0.000 2.364 203 E HA 0.075 4.426 4.350 0.002 0.000 0.196 203 E C -0.135 176.372 176.600 -0.154 0.000 0.990 203 E CA 0.244 56.582 56.400 -0.104 0.000 0.886 203 E CB 0.342 30.032 29.700 -0.017 0.000 0.866 203 E HN 0.476 nan 8.360 nan 0.000 0.493 204 K N 0.734 121.077 120.400 -0.095 0.000 2.350 204 K HA 0.103 4.424 4.320 0.002 0.000 0.279 204 K C -0.695 175.835 176.600 -0.115 0.000 1.027 204 K CA -0.043 56.231 56.287 -0.022 0.000 0.969 204 K CB 0.330 32.839 32.500 0.014 0.000 0.954 204 K HN -0.310 nan 8.250 nan 0.000 0.474 205 F N 1.251 121.203 119.950 0.003 0.000 2.408 205 F HA 0.369 4.897 4.527 0.002 0.000 0.325 205 F C 1.374 177.179 175.800 0.009 0.000 1.082 205 F CA 0.027 58.029 58.000 0.002 0.000 1.032 205 F CB 1.226 40.225 39.000 -0.002 0.000 1.259 205 F HN 0.735 nan 8.300 nan 0.000 0.503 206 G N -0.408 108.529 108.800 0.228 0.000 2.873 206 G HA2 0.235 4.196 3.960 0.002 0.000 0.170 206 G HA3 0.235 4.196 3.960 0.002 0.000 0.170 206 G C -0.321 174.657 174.900 0.130 0.000 1.608 206 G CA -0.253 44.928 45.100 0.136 0.000 1.084 206 G HN 0.560 nan 8.290 nan 0.000 0.563 207 T N -0.470 114.140 114.554 0.093 0.000 2.899 207 T HA 0.412 4.763 4.350 0.002 0.000 0.295 207 T C -0.182 174.554 174.700 0.060 0.000 1.033 207 T CA -0.110 62.030 62.100 0.067 0.000 1.084 207 T CB 0.527 69.427 68.868 0.054 0.000 0.979 207 T HN 0.406 nan 8.240 nan 0.000 0.532 208 K N 1.665 122.080 120.400 0.025 0.000 2.324 208 K HA 0.709 5.030 4.320 0.002 0.000 0.253 208 K C -1.433 175.169 176.600 0.004 0.000 0.932 208 K CA -0.802 55.481 56.287 -0.007 0.000 0.799 208 K CB 1.414 33.875 32.500 -0.066 0.000 1.154 208 K HN 0.664 nan 8.250 nan 0.000 0.425 209 A N 3.064 125.888 122.820 0.008 0.000 2.435 209 A HA 0.381 4.702 4.320 0.002 0.000 0.304 209 A C -1.443 176.149 177.584 0.014 0.000 1.064 209 A CA -0.697 51.352 52.037 0.020 0.000 0.727 209 A CB 1.509 20.534 19.000 0.041 0.000 1.284 209 A HN 0.809 nan 8.150 nan 0.000 0.415 210 E N 2.252 122.464 120.200 0.021 0.000 2.109 210 E HA 0.472 4.824 4.350 0.002 0.000 0.278 210 E C -1.273 175.346 176.600 0.032 0.000 0.954 210 E CA -0.364 56.050 56.400 0.022 0.000 0.779 210 E CB 0.668 30.383 29.700 0.026 0.000 1.093 210 E HN 0.627 nan 8.360 nan 0.000 0.401 211 L N 4.830 126.071 121.223 0.030 0.000 2.260 211 L HA 0.342 4.683 4.340 0.002 0.000 0.289 211 L C 0.333 177.232 176.870 0.050 0.000 1.057 211 L CA -0.411 54.453 54.840 0.040 0.000 0.811 211 L CB 0.589 42.659 42.059 0.019 0.000 1.184 211 L HN 0.256 nan 8.230 nan 0.000 0.429 212 K N 2.509 122.947 120.400 0.064 0.000 2.221 212 K HA 0.293 4.614 4.320 0.002 0.000 0.243 212 K C -0.020 176.633 176.600 0.089 0.000 0.968 212 K CA -0.809 55.516 56.287 0.063 0.000 0.846 212 K CB 1.398 33.923 32.500 0.042 0.000 1.141 212 K HN 0.481 nan 8.250 nan 0.000 0.434 213 N N 1.057 119.803 118.700 0.075 0.000 2.862 213 N HA -0.170 4.571 4.740 0.002 0.000 0.246 213 N C -1.717 173.872 175.510 0.133 0.000 1.101 213 N CA 0.346 53.438 53.050 0.070 0.000 0.679 213 N CB -1.484 37.020 38.487 0.028 0.000 0.986 213 N HN 0.484 nan 8.380 nan 0.000 0.557 214 L N 0.566 121.865 121.223 0.126 0.000 2.295 214 L HA 0.449 4.790 4.340 0.002 0.000 0.281 214 L C 0.849 177.806 176.870 0.146 0.000 1.018 214 L CA -0.739 54.191 54.840 0.149 0.000 0.841 214 L CB 1.211 43.324 42.059 0.090 0.000 1.218 214 L HN 0.161 nan 8.230 nan 0.000 0.424 215 N N 1.045 119.836 118.700 0.152 0.000 2.236 215 N HA 0.032 4.774 4.740 0.002 0.000 0.196 215 N C 0.154 175.805 175.510 0.235 0.000 1.114 215 N CA 0.095 53.243 53.050 0.163 0.000 0.859 215 N CB 1.026 39.571 38.487 0.097 0.000 0.982 215 N HN 0.623 nan 8.380 nan 0.000 0.493 216 S N -1.033 114.881 115.700 0.356 0.000 2.541 216 S HA 0.423 4.894 4.470 0.002 0.000 0.271 216 S C 0.465 175.280 174.600 0.358 0.000 1.133 216 S CA -0.675 57.694 58.200 0.283 0.000 0.876 216 S CB 0.863 64.223 63.200 0.266 0.000 1.105 216 S HN -0.214 nan 8.310 nan 0.000 0.470 217 F N 2.388 122.348 119.950 0.016 0.000 2.063 217 F HA -0.136 4.393 4.527 0.002 0.000 0.298 217 F C 2.561 178.404 175.800 0.071 0.000 1.109 217 F CA 2.102 60.026 58.000 -0.128 0.000 1.212 217 F CB -1.683 37.034 39.000 -0.472 0.000 0.973 217 F HN 0.810 nan 8.300 nan 0.000 0.480 218 N N -0.773 118.168 118.700 0.401 0.000 2.094 218 N HA -0.261 4.480 4.740 0.002 0.000 0.191 218 N C 1.825 177.465 175.510 0.217 0.000 1.023 218 N CA 1.401 54.647 53.050 0.327 0.000 0.857 218 N CB -0.504 38.065 38.487 0.136 0.000 1.013 218 N HN 0.150 nan 8.380 nan 0.000 0.426 219 Y N 0.292 120.711 120.300 0.198 0.000 2.293 219 Y HA -0.097 4.454 4.550 0.002 0.000 0.291 219 Y C 2.383 178.256 175.900 -0.044 0.000 1.137 219 Y CA 1.150 59.342 58.100 0.152 0.000 1.202 219 Y CB -0.796 37.820 38.460 0.260 0.000 0.990 219 Y HN 0.106 nan 8.280 nan 0.000 0.537 220 V N -0.877 119.146 119.914 0.183 0.000 2.343 220 V HA -0.262 3.859 4.120 0.002 0.000 0.247 220 V C 2.398 178.483 176.094 -0.014 0.000 1.051 220 V CA 2.132 64.450 62.300 0.030 0.000 1.036 220 V CB -0.856 31.003 31.823 0.060 0.000 0.654 220 V HN 0.268 nan 8.190 nan 0.000 0.451 221 R N 0.275 120.826 120.500 0.085 0.000 2.083 221 R HA -0.175 4.166 4.340 0.002 0.000 0.237 221 R C 2.520 178.834 176.300 0.024 0.000 1.137 221 R CA 1.943 58.092 56.100 0.082 0.000 0.951 221 R CB -0.245 30.152 30.300 0.162 0.000 0.851 221 R HN 0.476 nan 8.270 nan 0.000 0.434 222 K N -0.420 119.992 120.400 0.020 0.000 2.001 222 K HA -0.133 4.189 4.320 0.002 0.000 0.214 222 K C 2.080 178.606 176.600 -0.123 0.000 1.050 222 K CA 1.777 58.075 56.287 0.018 0.000 0.934 222 K CB -1.001 31.595 32.500 0.159 0.000 0.718 222 K HN 0.419 nan 8.250 nan 0.000 0.443 223 G N 1.308 109.782 108.800 -0.543 0.000 2.402 223 G HA2 -0.200 3.761 3.960 0.002 0.000 0.216 223 G HA3 -0.200 3.761 3.960 0.002 0.000 0.216 223 G C 1.654 176.486 174.900 -0.113 0.000 1.162 223 G CA 0.423 45.201 45.100 -0.538 0.000 0.777 223 G HN 0.085 nan 8.290 nan 0.000 0.539 224 L N 1.553 122.717 121.223 -0.097 0.000 1.970 224 L HA -0.122 4.220 4.340 0.002 0.000 0.212 224 L C 3.040 179.926 176.870 0.026 0.000 1.071 224 L CA 2.477 57.306 54.840 -0.019 0.000 0.751 224 L CB -0.841 41.208 42.059 -0.017 0.000 0.889 224 L HN 0.643 nan 8.230 nan 0.000 0.432 225 E N -2.154 118.068 120.200 0.037 0.000 2.268 225 E HA -0.290 4.061 4.350 0.002 0.000 0.195 225 E C 2.177 178.826 176.600 0.083 0.000 0.995 225 E CA 1.323 57.754 56.400 0.051 0.000 0.836 225 E CB -0.717 29.014 29.700 0.050 0.000 0.763 225 E HN 0.586 nan 8.360 nan 0.000 0.491 226 Y N 1.905 122.212 120.300 0.012 0.000 2.206 226 Y HA -0.104 4.447 4.550 0.002 0.000 0.292 226 Y C 2.300 178.227 175.900 0.046 0.000 1.123 226 Y CA 1.833 59.961 58.100 0.046 0.000 1.142 226 Y CB -0.057 38.452 38.460 0.080 0.000 1.006 226 Y HN 0.005 nan 8.280 nan 0.000 0.518 227 E N 0.945 121.316 120.200 0.284 0.000 2.085 227 E HA -0.265 4.086 4.350 0.002 0.000 0.194 227 E C 2.184 178.819 176.600 0.058 0.000 0.994 227 E CA 1.864 58.378 56.400 0.190 0.000 0.801 227 E CB -0.427 29.357 29.700 0.141 0.000 0.743 227 E HN 0.674 nan 8.360 nan 0.000 0.453 228 E N -0.241 119.983 120.200 0.040 0.000 2.070 228 E HA -0.286 4.065 4.350 0.002 0.000 0.197 228 E C 1.694 178.318 176.600 0.040 0.000 1.004 228 E CA 1.638 58.059 56.400 0.034 0.000 0.805 228 E CB -0.017 29.691 29.700 0.013 0.000 0.744 228 E HN 0.010 nan 8.360 nan 0.000 0.451 229 K N 0.506 120.883 120.400 -0.038 0.000 2.103 229 K HA -0.063 4.258 4.320 0.002 0.000 0.204 229 K C 2.122 178.645 176.600 -0.128 0.000 1.052 229 K CA 0.932 57.172 56.287 -0.079 0.000 0.945 229 K CB -0.262 32.147 32.500 -0.153 0.000 0.722 229 K HN 0.053 nan 8.250 nan 0.000 0.443 230 R N 1.388 121.761 120.500 -0.212 0.000 2.080 230 R HA -0.192 4.149 4.340 0.002 0.000 0.236 230 R C 1.802 178.086 176.300 -0.027 0.000 1.137 230 R CA 2.169 58.177 56.100 -0.154 0.000 0.943 230 R CB -0.131 30.124 30.300 -0.076 0.000 0.846 230 R HN 0.466 nan 8.270 nan 0.000 0.431 231 Q N -0.572 119.241 119.800 0.023 0.000 2.444 231 Q HA -0.039 4.302 4.340 0.002 0.000 0.206 231 Q C 1.486 177.523 176.000 0.061 0.000 0.948 231 Q CA 0.756 56.589 55.803 0.051 0.000 0.946 231 Q CB 0.147 28.932 28.738 0.078 0.000 1.027 231 Q HN 0.479 nan 8.270 nan 0.000 0.513 232 E N 1.794 122.028 120.200 0.057 0.000 2.107 232 E HA -0.168 4.183 4.350 0.002 0.000 0.191 232 E C 1.416 177.975 176.600 -0.068 0.000 0.982 232 E CA 0.957 57.377 56.400 0.033 0.000 0.809 232 E CB 0.221 29.971 29.700 0.084 0.000 0.756 232 E HN 0.518 nan 8.360 nan 0.000 0.459 233 E N 0.569 120.739 120.200 -0.049 0.000 2.028 233 E HA -0.180 4.172 4.350 0.002 0.000 0.191 233 E C 2.111 178.685 176.600 -0.043 0.000 0.988 233 E CA 0.787 57.155 56.400 -0.055 0.000 0.799 233 E CB -0.093 29.580 29.700 -0.045 0.000 0.755 233 E HN 0.238 nan 8.360 nan 0.000 0.447 234 E N 0.896 121.085 120.200 -0.020 0.000 2.114 234 E HA -0.220 4.131 4.350 0.002 0.000 0.199 234 E C 2.188 178.778 176.600 -0.016 0.000 1.008 234 E CA 0.813 57.209 56.400 -0.006 0.000 0.810 234 E CB -0.281 29.428 29.700 0.016 0.000 0.739 234 E HN 0.126 nan 8.360 nan 0.000 0.456 235 L N 0.378 121.585 121.223 -0.026 0.000 2.017 235 L HA -0.175 4.167 4.340 0.002 0.000 0.208 235 L C 2.272 179.098 176.870 -0.073 0.000 1.073 235 L CA 1.340 56.154 54.840 -0.043 0.000 0.745 235 L CB -0.567 41.455 42.059 -0.061 0.000 0.894 235 L HN 0.078 nan 8.230 nan 0.000 0.432 236 L N -0.706 120.455 121.223 -0.103 0.000 2.023 236 L HA -0.106 4.235 4.340 0.002 0.000 0.205 236 L C 2.248 179.081 176.870 -0.063 0.000 1.073 236 L CA 1.408 56.187 54.840 -0.101 0.000 0.745 236 L CB -1.361 40.621 42.059 -0.128 0.000 0.900 236 L HN 0.287 nan 8.230 nan 0.000 0.435 237 N N -0.789 117.881 118.700 -0.050 0.000 2.120 237 N HA -0.053 4.689 4.740 0.002 0.000 0.188 237 N C 1.508 177.004 175.510 -0.023 0.000 1.024 237 N CA 1.609 54.639 53.050 -0.033 0.000 0.852 237 N CB -0.159 38.312 38.487 -0.026 0.000 1.003 237 N HN 0.436 nan 8.380 nan 0.000 0.424 238 G N -2.286 106.502 108.800 -0.019 0.000 4.264 238 G HA2 0.252 4.213 3.960 0.002 0.000 0.204 238 G HA3 0.252 4.213 3.960 0.002 0.000 0.204 238 G C 0.200 175.096 174.900 -0.006 0.000 1.003 238 G CA 0.161 45.254 45.100 -0.011 0.000 0.998 238 G HN 0.507 nan 8.290 nan 0.000 0.361 239 G N 0.338 109.137 108.800 -0.003 0.000 3.626 239 G HA2 0.166 4.127 3.960 0.002 0.000 0.556 239 G HA3 0.166 4.127 3.960 0.002 0.000 0.556 239 G C -0.371 174.536 174.900 0.011 0.000 1.206 239 G CA 0.775 45.879 45.100 0.006 0.000 1.267 239 G HN 1.022 nan 8.290 nan 0.000 0.577 240 E N 1.807 122.017 120.200 0.017 0.000 2.149 240 E HA 0.421 4.772 4.350 0.002 0.000 0.255 240 E C 0.754 177.370 176.600 0.026 0.000 0.888 240 E CA -1.142 55.270 56.400 0.019 0.000 0.742 240 E CB 0.581 30.292 29.700 0.018 0.000 1.164 240 E HN 0.659 nan 8.360 nan 0.000 0.422 241 I N 3.627 124.214 120.570 0.029 0.000 2.845 241 I HA 0.348 4.520 4.170 0.002 0.000 0.296 241 I C 0.143 176.279 176.117 0.033 0.000 1.216 241 I CA 1.380 62.703 61.300 0.038 0.000 1.438 241 I CB -0.404 37.623 38.000 0.044 0.000 1.342 241 I HN 0.638 nan 8.210 nan 0.000 0.577 242 G N 6.436 115.257 108.800 0.034 0.000 2.576 242 G HA2 0.356 4.317 3.960 0.002 0.000 0.290 242 G HA3 0.356 4.317 3.960 0.002 0.000 0.290 242 G C -1.777 173.136 174.900 0.022 0.000 1.442 242 G CA -0.584 44.532 45.100 0.026 0.000 0.792 242 G HN 0.602 nan 8.290 nan 0.000 0.491 243 Q N 0.403 120.212 119.800 0.015 0.000 2.325 243 Q HA 0.556 4.897 4.340 0.002 0.000 0.262 243 Q C -0.217 175.791 176.000 0.013 0.000 0.968 243 Q CA -0.450 55.358 55.803 0.008 0.000 0.877 243 Q CB 0.849 29.588 28.738 0.002 0.000 1.253 243 Q HN 0.706 nan 8.270 nan 0.000 0.448 244 E N 1.188 121.398 120.200 0.016 0.000 2.429 244 E HA 0.676 5.028 4.350 0.002 0.000 0.276 244 E C -1.074 175.541 176.600 0.024 0.000 0.953 244 E CA -1.049 55.364 56.400 0.022 0.000 0.787 244 E CB 1.411 31.129 29.700 0.029 0.000 1.307 244 E HN 0.381 nan 8.360 nan 0.000 0.458 245 T N 1.038 115.608 114.554 0.026 0.000 2.823 245 T HA 0.541 4.893 4.350 0.002 0.000 0.279 245 T C -0.513 174.209 174.700 0.036 0.000 0.998 245 T CA -0.723 61.395 62.100 0.029 0.000 0.994 245 T CB 1.033 69.916 68.868 0.024 0.000 0.960 245 T HN 0.294 nan 8.240 nan 0.000 0.448 246 R N 1.547 122.073 120.500 0.044 0.000 2.621 246 R HA 0.452 4.793 4.340 0.002 0.000 0.284 246 R C -0.402 175.934 176.300 0.061 0.000 0.998 246 R CA -0.999 55.134 56.100 0.054 0.000 0.895 246 R CB 2.222 32.566 30.300 0.072 0.000 1.195 246 R HN 0.643 nan 8.270 nan 0.000 0.450 247 R N 1.950 122.482 120.500 0.052 0.000 2.368 247 R HA 0.330 4.672 4.340 0.002 0.000 0.302 247 R C -0.827 175.524 176.300 0.086 0.000 1.002 247 R CA -0.550 55.582 56.100 0.053 0.000 0.929 247 R CB 0.876 31.181 30.300 0.008 0.000 1.073 247 R HN 0.328 nan 8.270 nan 0.000 0.464 248 F N 2.875 122.780 119.950 -0.075 0.000 2.411 248 F HA 0.182 4.710 4.527 0.002 0.000 0.350 248 F C -0.216 175.497 175.800 -0.146 0.000 1.114 248 F CA -1.241 56.690 58.000 -0.114 0.000 1.135 248 F CB 1.083 40.021 39.000 -0.103 0.000 1.120 248 F HN 0.591 nan 8.300 nan 0.000 0.495 249 D N 5.913 125.882 120.400 -0.719 0.000 2.380 249 D HA 0.069 4.711 4.640 0.002 0.000 0.230 249 D C 0.813 176.458 176.300 -1.092 0.000 1.154 249 D CA 0.122 53.711 54.000 -0.686 0.000 0.859 249 D CB 0.841 41.420 40.800 -0.368 0.000 1.045 249 D HN 0.760 nan 8.370 nan 0.000 0.495 250 E N 1.406 121.038 120.200 -0.947 0.000 2.118 250 E HA -0.220 4.131 4.350 0.002 0.000 0.195 250 E C 1.910 178.349 176.600 -0.268 0.000 0.992 250 E CA 1.442 57.384 56.400 -0.763 0.000 0.804 250 E CB 0.120 29.510 29.700 -0.516 0.000 0.741 250 E HN 0.522 nan 8.360 nan 0.000 0.458 251 S N 0.876 116.447 115.700 -0.214 0.000 2.335 251 S HA -0.151 4.320 4.470 0.002 0.000 0.217 251 S C 2.357 176.919 174.600 -0.064 0.000 1.032 251 S CA 1.638 59.787 58.200 -0.084 0.000 0.985 251 S CB -0.903 62.251 63.200 -0.076 0.000 0.896 251 S HN 0.375 nan 8.310 nan 0.000 0.445 252 T N -2.254 112.230 114.554 -0.117 0.000 3.023 252 T HA 0.390 4.741 4.350 0.002 0.000 0.266 252 T C 1.767 176.444 174.700 -0.039 0.000 1.093 252 T CA 0.948 63.007 62.100 -0.068 0.000 1.129 252 T CB -0.761 68.057 68.868 -0.083 0.000 0.899 252 T HN 1.387 nan 8.240 nan 0.000 0.491 253 G N 1.737 110.486 108.800 -0.084 0.000 2.159 253 G HA2 -0.256 3.706 3.960 0.002 0.000 0.256 253 G HA3 -0.256 3.706 3.960 0.002 0.000 0.256 253 G C -0.067 174.847 174.900 0.022 0.000 0.977 253 G CA 0.406 45.602 45.100 0.161 0.000 0.652 253 G HN 0.787 nan 8.290 nan 0.000 0.531 254 K N 0.197 120.405 120.400 -0.319 0.000 2.211 254 K HA 0.715 5.037 4.320 0.002 0.000 0.237 254 K C 0.175 176.541 176.600 -0.390 0.000 1.002 254 K CA -0.218 55.521 56.287 -0.913 0.000 0.885 254 K CB 1.287 33.459 32.500 -0.546 0.000 1.136 254 K HN 0.322 nan 8.250 nan 0.000 0.448 255 T N -1.144 113.188 114.554 -0.370 0.000 2.824 255 T HA 0.580 4.931 4.350 0.002 0.000 0.280 255 T C -0.272 174.441 174.700 0.022 0.000 0.995 255 T CA -0.849 61.259 62.100 0.013 0.000 1.009 255 T CB 0.289 69.236 68.868 0.132 0.000 0.955 255 T HN 0.301 nan 8.240 nan 0.000 0.452 256 I N 3.484 124.066 120.570 0.020 0.000 2.441 256 I HA 0.320 4.491 4.170 0.002 0.000 0.295 256 I C 0.067 176.205 176.117 0.034 0.000 0.994 256 I CA -1.297 60.014 61.300 0.019 0.000 1.144 256 I CB 1.729 39.721 38.000 -0.013 0.000 1.314 256 I HN 0.580 nan 8.210 nan 0.000 0.445 257 L N 7.525 128.772 121.223 0.040 0.000 2.456 257 L HA 0.165 4.506 4.340 0.002 0.000 0.277 257 L C 0.750 177.634 176.870 0.024 0.000 1.124 257 L CA 0.288 55.151 54.840 0.038 0.000 0.880 257 L CB 0.436 42.519 42.059 0.040 0.000 1.192 257 L HN 0.900 nan 8.230 nan 0.000 0.463 258 M N 4.107 123.721 119.600 0.023 0.000 2.382 258 M HA 0.313 4.794 4.480 0.002 0.000 0.247 258 M C 0.378 176.688 176.300 0.017 0.000 1.104 258 M CA 0.133 55.442 55.300 0.015 0.000 1.030 258 M CB 0.433 33.041 32.600 0.013 0.000 1.424 258 M HN 0.577 nan 8.290 nan 0.000 0.486 259 R N -0.256 120.256 120.500 0.020 0.000 3.112 259 R HA 0.455 4.796 4.340 0.002 0.000 0.271 259 R C -2.394 173.917 176.300 0.018 0.000 1.008 259 R CA -0.569 55.542 56.100 0.018 0.000 0.903 259 R CB 1.457 31.768 30.300 0.018 0.000 1.267 259 R HN 0.001 nan 8.270 nan 0.000 0.514 260 V N 4.903 124.827 119.914 0.015 0.000 2.350 260 V HA 0.377 4.499 4.120 0.002 0.000 0.285 260 V C -0.386 175.714 176.094 0.009 0.000 1.014 260 V CA -0.843 61.466 62.300 0.014 0.000 0.831 260 V CB 1.606 33.438 31.823 0.015 0.000 1.000 260 V HN 0.596 nan 8.190 nan 0.000 0.433 261 K N 4.309 124.713 120.400 0.007 0.000 2.511 261 K HA -0.025 4.297 4.320 0.002 0.000 0.280 261 K C 1.114 177.714 176.600 -0.001 0.000 1.008 261 K CA 0.255 56.542 56.287 0.001 0.000 1.050 261 K CB 0.722 33.222 32.500 -0.000 0.000 0.889 261 K HN 0.884 nan 8.250 nan 0.000 0.484 262 E N 1.216 121.413 120.200 -0.006 0.000 2.447 262 E HA 0.118 4.470 4.350 0.002 0.000 0.195 262 E C 0.899 177.495 176.600 -0.007 0.000 1.028 262 E CA 0.175 56.572 56.400 -0.005 0.000 0.876 262 E CB 0.382 30.078 29.700 -0.007 0.000 0.885 262 E HN 0.694 nan 8.360 nan 0.000 0.500 263 G N 0.504 109.297 108.800 -0.012 0.000 2.485 263 G HA2 0.155 4.116 3.960 0.002 0.000 0.182 263 G HA3 0.155 4.116 3.960 0.002 0.000 0.182 263 G C -1.425 173.464 174.900 -0.017 0.000 1.172 263 G CA -0.290 44.803 45.100 -0.011 0.000 0.996 263 G HN 0.018 nan 8.290 nan 0.000 0.496 264 S N 0.769 116.457 115.700 -0.020 0.000 2.442 264 S HA 0.459 4.931 4.470 0.002 0.000 0.297 264 S C -0.582 173.968 174.600 -0.083 0.000 1.131 264 S CA -0.526 57.660 58.200 -0.023 0.000 1.092 264 S CB 0.713 63.919 63.200 0.010 0.000 0.998 264 S HN 0.366 nan 8.310 nan 0.000 0.478 265 D N 3.513 123.828 120.400 -0.142 0.000 2.502 265 D HA -0.044 4.597 4.640 0.002 0.000 0.249 265 D C -0.345 175.645 176.300 -0.515 0.000 1.188 265 D CA 0.762 54.543 54.000 -0.364 0.000 0.890 265 D CB 0.382 40.878 40.800 -0.507 0.000 1.140 265 D HN 0.520 nan 8.370 nan 0.000 0.505 266 D N 2.612 122.779 120.400 -0.389 0.000 2.352 266 D HA -0.019 4.623 4.640 0.002 0.000 0.245 266 D C 0.146 176.237 176.300 -0.348 0.000 1.224 266 D CA -0.229 53.612 54.000 -0.266 0.000 0.879 266 D CB 0.258 40.989 40.800 -0.114 0.000 1.057 266 D HN 0.328 nan 8.370 nan 0.000 0.491 267 Y N 2.438 122.660 120.300 -0.129 0.000 2.458 267 Y HA 0.212 4.763 4.550 0.002 0.000 0.256 267 Y C 0.919 176.635 175.900 -0.306 0.000 1.159 267 Y CA -0.320 57.601 58.100 -0.299 0.000 1.261 267 Y CB 0.070 38.106 38.460 -0.706 0.000 1.119 267 Y HN 0.301 nan 8.280 nan 0.000 0.524 268 R N -0.169 120.313 120.500 -0.029 0.000 3.225 268 R HA -0.255 4.086 4.340 0.002 0.000 0.245 268 R C -1.150 175.206 176.300 0.092 0.000 0.928 268 R CA 0.187 56.317 56.100 0.050 0.000 0.632 268 R CB -2.401 27.959 30.300 0.100 0.000 1.038 268 R HN 0.276 nan 8.270 nan 0.000 0.461 269 Y N 1.037 121.289 120.300 -0.081 0.000 2.597 269 Y HA 0.174 4.725 4.550 0.003 0.000 0.336 269 Y C 0.826 176.715 175.900 -0.019 0.000 1.216 269 Y CA 0.727 58.693 58.100 -0.223 0.000 1.463 269 Y CB 0.361 38.363 38.460 -0.763 0.000 1.303 269 Y HN 0.261 nan 8.280 nan 0.000 0.576 270 F N 1.441 121.405 119.950 0.024 0.000 2.704 270 F HA 0.547 5.075 4.527 0.002 0.000 0.312 270 F C -3.503 172.300 175.800 0.006 0.000 1.108 270 F CA -3.251 54.748 58.000 -0.001 0.000 1.005 270 F CB 0.711 39.691 39.000 -0.033 0.000 1.277 270 F HN 0.136 nan 8.300 nan 0.000 0.445 271 P HA -0.021 nan 4.420 nan 0.000 0.261 271 P C -0.654 176.648 177.300 0.003 0.000 1.165 271 P CA 0.493 63.648 63.100 0.091 0.000 0.759 271 P CB 0.515 32.303 31.700 0.147 0.000 0.772 272 E N 7.036 127.200 120.200 -0.061 0.000 2.029 272 E HA 0.058 4.409 4.350 0.002 0.000 0.276 272 E C -1.426 175.175 176.600 0.001 0.000 1.163 272 E CA -2.253 54.079 56.400 -0.113 0.000 0.909 272 E CB -0.030 29.606 29.700 -0.107 0.000 1.046 272 E HN 0.303 nan 8.360 nan 0.000 0.406 273 P HA -0.098 nan 4.420 nan 0.000 0.222 273 P C 0.017 177.337 177.300 0.033 0.000 1.147 273 P CA 0.735 63.869 63.100 0.057 0.000 0.790 273 P CB 0.464 32.212 31.700 0.080 0.000 0.780 274 D N -0.076 120.327 120.400 0.004 0.000 2.348 274 D HA 0.061 4.702 4.640 0.002 0.000 0.216 274 D C 0.901 177.197 176.300 -0.005 0.000 0.970 274 D CA 0.686 54.684 54.000 -0.002 0.000 0.889 274 D CB 0.206 40.996 40.800 -0.018 0.000 0.912 274 D HN 0.332 nan 8.370 nan 0.000 0.524 275 I N 1.021 121.595 120.570 0.006 0.000 2.418 275 I HA 0.112 4.283 4.170 0.002 0.000 0.287 275 I C 0.126 176.306 176.117 0.105 0.000 1.008 275 I CA -0.884 60.439 61.300 0.038 0.000 1.104 275 I CB 2.682 40.685 38.000 0.005 0.000 1.264 275 I HN -0.322 nan 8.210 nan 0.000 0.438 276 V N 8.621 128.599 119.914 0.106 0.000 2.963 276 V HA 0.196 4.317 4.120 0.002 0.000 0.306 276 V C -1.858 174.339 176.094 0.171 0.000 1.077 276 V CA -0.921 61.450 62.300 0.118 0.000 1.124 276 V CB 0.936 32.819 31.823 0.101 0.000 0.987 276 V HN 0.568 nan 8.190 nan 0.000 0.487 277 P HA 0.236 nan 4.420 nan 0.000 0.269 277 P C -0.961 176.469 177.300 0.216 0.000 1.215 277 P CA -0.042 63.165 63.100 0.178 0.000 0.780 277 P CB 0.321 32.102 31.700 0.135 0.000 0.898 278 L N 2.247 123.599 121.223 0.215 0.000 2.289 278 L HA 0.331 4.672 4.340 0.002 0.000 0.285 278 L C -0.350 176.651 176.870 0.218 0.000 1.049 278 L CA -0.596 54.391 54.840 0.245 0.000 0.804 278 L CB 0.494 42.669 42.059 0.193 0.000 1.195 278 L HN 0.399 nan 8.230 nan 0.000 0.428 279 Y N 4.949 125.341 120.300 0.153 0.000 2.712 279 Y HA 0.451 5.002 4.550 0.002 0.000 0.328 279 Y C -0.142 175.831 175.900 0.121 0.000 0.995 279 Y CA -0.860 57.300 58.100 0.101 0.000 1.283 279 Y CB 0.478 39.006 38.460 0.113 0.000 1.092 279 Y HN 0.373 nan 8.280 nan 0.000 0.519 280 I N 6.683 126.999 120.570 -0.424 0.000 2.329 280 I HA 0.100 4.271 4.170 0.002 0.000 0.295 280 I C 0.140 175.971 176.117 -0.478 0.000 1.109 280 I CA -0.284 60.694 61.300 -0.537 0.000 1.297 280 I CB -0.074 37.447 38.000 -0.799 0.000 1.433 280 I HN 0.525 nan 8.210 nan 0.000 0.509 281 D N 4.912 125.209 120.400 -0.171 0.000 2.411 281 D HA 0.055 4.697 4.640 0.002 0.000 0.251 281 D C 0.328 176.623 176.300 -0.008 0.000 1.201 281 D CA -0.507 53.438 54.000 -0.092 0.000 0.996 281 D CB 1.198 42.072 40.800 0.125 0.000 1.101 281 D HN 0.342 nan 8.370 nan 0.000 0.504 282 D N 0.348 120.756 120.400 0.014 0.000 2.087 282 D HA -0.173 4.469 4.640 0.002 0.000 0.192 282 D C 2.008 178.355 176.300 0.078 0.000 0.993 282 D CA 2.067 56.083 54.000 0.026 0.000 0.828 282 D CB -0.780 40.038 40.800 0.031 0.000 0.968 282 D HN 0.590 nan 8.370 nan 0.000 0.448 283 A N 1.614 124.498 122.820 0.107 0.000 1.869 283 A HA -0.241 4.080 4.320 0.002 0.000 0.218 283 A C 2.147 179.849 177.584 0.197 0.000 1.203 283 A CA 2.020 54.131 52.037 0.124 0.000 0.638 283 A CB -1.427 17.640 19.000 0.112 0.000 0.831 283 A HN 0.407 nan 8.150 nan 0.000 0.450 284 W N 1.095 122.398 121.300 0.005 0.000 2.318 284 W HA -0.194 4.467 4.660 0.002 0.000 0.313 284 W C 2.058 178.578 176.519 0.003 0.000 1.221 284 W CA 2.163 59.512 57.345 0.007 0.000 1.266 284 W CB -0.660 28.800 29.460 -0.001 0.000 1.150 284 W HN 0.416 nan 8.180 nan 0.000 0.496 285 K N -0.393 120.099 120.400 0.152 0.000 2.152 285 K HA -0.190 4.131 4.320 0.002 0.000 0.206 285 K C 1.824 178.465 176.600 0.068 0.000 1.048 285 K CA 1.461 57.752 56.287 0.006 0.000 0.933 285 K CB -0.277 32.180 32.500 -0.072 0.000 0.721 285 K HN 0.069 nan 8.250 nan 0.000 0.447 286 E N 1.099 121.355 120.200 0.093 0.000 2.015 286 E HA -0.137 4.214 4.350 0.002 0.000 0.191 286 E C 2.051 178.707 176.600 0.094 0.000 0.991 286 E CA 1.058 57.503 56.400 0.075 0.000 0.802 286 E CB -0.175 29.565 29.700 0.067 0.000 0.759 286 E HN 0.242 nan 8.360 nan 0.000 0.447 287 R N 0.358 120.935 120.500 0.127 0.000 2.159 287 R HA -0.198 4.143 4.340 0.002 0.000 0.249 287 R C 2.488 178.866 176.300 0.129 0.000 1.136 287 R CA 2.327 58.501 56.100 0.123 0.000 0.951 287 R CB -0.878 29.506 30.300 0.141 0.000 0.876 287 R HN 0.234 nan 8.270 nan 0.000 0.440 288 V N -1.466 118.552 119.914 0.173 0.000 2.871 288 V HA -0.031 4.090 4.120 0.002 0.000 0.256 288 V C 2.184 178.325 176.094 0.079 0.000 1.082 288 V CA 1.388 63.776 62.300 0.147 0.000 1.105 288 V CB -0.485 31.454 31.823 0.193 0.000 0.713 288 V HN 0.103 nan 8.190 nan 0.000 0.473 289 R N 1.167 121.703 120.500 0.060 0.000 2.075 289 R HA -0.154 4.188 4.340 0.002 0.000 0.230 289 R C 2.527 178.843 176.300 0.027 0.000 1.140 289 R CA 2.154 58.270 56.100 0.027 0.000 0.928 289 R CB -0.951 29.361 30.300 0.021 0.000 0.834 289 R HN 0.601 nan 8.270 nan 0.000 0.429 290 Q N 0.062 119.884 119.800 0.036 0.000 2.297 290 Q HA -0.138 4.203 4.340 0.002 0.000 0.208 290 Q C 0.899 176.917 176.000 0.030 0.000 0.981 290 Q CA 2.059 57.880 55.803 0.031 0.000 0.876 290 Q CB -0.541 28.218 28.738 0.035 0.000 0.921 290 Q HN 0.340 nan 8.270 nan 0.000 0.446 291 T N 0.674 115.252 114.554 0.040 0.000 3.509 291 T HA 0.252 4.604 4.350 0.002 0.000 0.250 291 T C 0.291 174.995 174.700 0.008 0.000 1.076 291 T CA -0.146 61.974 62.100 0.033 0.000 0.966 291 T CB -0.633 68.272 68.868 0.061 0.000 1.046 291 T HN 0.184 nan 8.240 nan 0.000 0.591 292 I N 2.382 122.955 120.570 0.005 0.000 2.436 292 I HA 0.382 4.554 4.170 0.002 0.000 0.289 292 I C -1.878 174.243 176.117 0.006 0.000 1.010 292 I CA -2.433 58.864 61.300 -0.005 0.000 1.098 292 I CB 2.196 40.188 38.000 -0.014 0.000 1.266 292 I HN 0.127 nan 8.210 nan 0.000 0.434 293 P HA 0.212 nan 4.420 nan 0.000 0.333 293 P C -0.863 176.464 177.300 0.045 0.000 1.343 293 P CA -0.478 62.645 63.100 0.040 0.000 0.761 293 P CB 0.386 32.124 31.700 0.063 0.000 1.701 294 E N -0.007 120.235 120.200 0.070 0.000 2.146 294 E HA 0.256 4.607 4.350 0.002 0.000 0.282 294 E C -0.435 176.201 176.600 0.060 0.000 0.989 294 E CA -0.629 55.797 56.400 0.044 0.000 0.799 294 E CB 0.434 30.163 29.700 0.048 0.000 1.088 294 E HN 0.147 nan 8.360 nan 0.000 0.397 295 L N 4.099 125.289 121.223 -0.055 0.000 2.479 295 L HA 0.124 4.466 4.340 0.002 0.000 0.248 295 L C -1.319 175.333 176.870 -0.363 0.000 1.205 295 L CA -1.796 52.896 54.840 -0.245 0.000 0.817 295 L CB -0.515 41.390 42.059 -0.257 0.000 1.162 295 L HN 0.321 nan 8.230 nan 0.000 0.486 296 P HA -0.174 nan 4.420 nan 0.000 0.215 296 P C 1.034 178.161 177.300 -0.288 0.000 1.163 296 P CA 1.344 64.127 63.100 -0.528 0.000 0.894 296 P CB 0.254 31.585 31.700 -0.616 0.000 0.791 297 D N -0.407 119.851 120.400 -0.237 0.000 2.106 297 D HA -0.185 4.456 4.640 0.002 0.000 0.191 297 D C 1.662 177.890 176.300 -0.121 0.000 0.997 297 D CA 1.424 55.336 54.000 -0.146 0.000 0.834 297 D CB -0.416 40.320 40.800 -0.106 0.000 0.956 297 D HN 0.301 nan 8.370 nan 0.000 0.448 298 E N 0.181 120.314 120.200 -0.111 0.000 2.427 298 E HA -0.014 4.337 4.350 0.002 0.000 0.196 298 E C 1.935 178.482 176.600 -0.089 0.000 1.028 298 E CA 0.197 56.553 56.400 -0.073 0.000 0.864 298 E CB -0.034 29.637 29.700 -0.048 0.000 0.813 298 E HN 0.135 nan 8.360 nan 0.000 0.514 299 R N 0.696 121.107 120.500 -0.149 0.000 2.100 299 R HA 0.023 4.364 4.340 0.002 0.000 0.220 299 R C 2.107 178.123 176.300 -0.474 0.000 1.091 299 R CA 1.122 57.089 56.100 -0.222 0.000 0.986 299 R CB 0.109 30.309 30.300 -0.167 0.000 0.888 299 R HN 0.053 nan 8.270 nan 0.000 0.444 300 K N -0.182 119.999 120.400 -0.365 0.000 2.116 300 K HA 0.007 4.328 4.320 0.002 0.000 0.203 300 K C 1.709 178.241 176.600 -0.113 0.000 1.052 300 K CA 1.232 57.327 56.287 -0.320 0.000 0.952 300 K CB -0.013 32.379 32.500 -0.180 0.000 0.729 300 K HN 0.136 nan 8.250 nan 0.000 0.446 301 A N 1.105 123.883 122.820 -0.070 0.000 2.121 301 A HA -0.097 4.224 4.320 0.002 0.000 0.218 301 A C 1.917 179.528 177.584 0.044 0.000 1.154 301 A CA 1.324 53.360 52.037 -0.001 0.000 0.679 301 A CB -0.261 18.735 19.000 -0.007 0.000 0.795 301 A HN 0.335 nan 8.150 nan 0.000 0.458 302 K N -1.630 118.798 120.400 0.045 0.000 2.186 302 K HA -0.007 4.314 4.320 0.002 0.000 0.202 302 K C 1.135 177.927 176.600 0.320 0.000 1.052 302 K CA 0.886 57.262 56.287 0.148 0.000 0.965 302 K CB -0.162 32.427 32.500 0.148 0.000 0.746 302 K HN 0.456 nan 8.250 nan 0.000 0.457 303 Y N -0.324 120.021 120.300 0.075 0.000 2.546 303 Y HA 0.015 4.566 4.550 0.002 0.000 0.287 303 Y C 1.772 177.710 175.900 0.063 0.000 1.158 303 Y CA -0.202 57.950 58.100 0.087 0.000 1.307 303 Y CB -0.282 38.216 38.460 0.064 0.000 1.036 303 Y HN -0.147 nan 8.280 nan 0.000 0.532 304 V N 0.018 120.052 119.914 0.200 0.000 2.278 304 V HA -0.197 3.925 4.120 0.002 0.000 0.238 304 V C 1.688 177.840 176.094 0.095 0.000 1.039 304 V CA 1.985 64.359 62.300 0.122 0.000 1.017 304 V CB -0.430 31.442 31.823 0.082 0.000 0.657 304 V HN 0.204 nan 8.190 nan 0.000 0.462 305 N N -0.821 117.929 118.700 0.083 0.000 2.336 305 N HA 0.010 4.752 4.740 0.002 0.000 0.177 305 N C 0.373 175.924 175.510 0.068 0.000 1.018 305 N CA 0.321 53.410 53.050 0.064 0.000 0.878 305 N CB 0.136 38.653 38.487 0.049 0.000 0.997 305 N HN 0.411 nan 8.380 nan 0.000 0.433 306 E N 0.650 120.901 120.200 0.085 0.000 2.200 306 E HA 0.283 4.634 4.350 0.002 0.000 0.283 306 E C -0.205 176.453 176.600 0.097 0.000 1.015 306 E CA -0.308 56.141 56.400 0.081 0.000 0.819 306 E CB 0.907 30.659 29.700 0.087 0.000 1.081 306 E HN 0.134 nan 8.360 nan 0.000 0.397 307 L N 2.382 123.646 121.223 0.069 0.000 3.533 307 L HA -0.187 4.155 4.340 0.002 0.000 0.477 307 L C 0.361 177.278 176.870 0.079 0.000 1.306 307 L CA 0.167 55.044 54.840 0.062 0.000 0.850 307 L CB -0.679 41.415 42.059 0.057 0.000 1.654 307 L HN 0.833 nan 8.230 nan 0.000 0.863 308 G N 1.941 110.782 108.800 0.068 0.000 2.615 308 G HA2 0.137 4.098 3.960 0.002 0.000 0.273 308 G HA3 0.137 4.098 3.960 0.002 0.000 0.273 308 G C 0.294 175.234 174.900 0.066 0.000 0.657 308 G CA -0.119 45.022 45.100 0.068 0.000 2.071 308 G HN 0.267 nan 8.290 nan 0.000 0.562 309 L N 1.142 122.416 121.223 0.084 0.000 2.468 309 L HA 0.471 4.813 4.340 0.002 0.000 0.254 309 L C -1.279 175.639 176.870 0.079 0.000 1.171 309 L CA -1.986 52.897 54.840 0.072 0.000 0.809 309 L CB 0.841 42.937 42.059 0.062 0.000 1.155 309 L HN 0.102 nan 8.230 nan 0.000 0.473 310 P HA 0.037 nan 4.420 nan 0.000 0.295 310 P C -0.490 176.864 177.300 0.089 0.000 1.300 310 P CA 0.687 63.831 63.100 0.072 0.000 0.801 310 P CB 0.345 32.089 31.700 0.073 0.000 1.420 311 A N -1.910 120.968 122.820 0.096 0.000 1.919 311 A HA -0.031 4.290 4.320 0.002 0.000 0.211 311 A C 2.254 179.913 177.584 0.125 0.000 1.310 311 A CA 0.793 52.886 52.037 0.093 0.000 0.651 311 A CB -1.796 17.247 19.000 0.071 0.000 0.996 311 A HN 0.539 nan 8.150 nan 0.000 0.479 312 Y N 1.844 122.150 120.300 0.011 0.000 2.053 312 Y HA -0.356 4.195 4.550 0.002 0.000 0.277 312 Y C 1.958 177.904 175.900 0.078 0.000 1.159 312 Y CA 2.620 60.729 58.100 0.015 0.000 1.125 312 Y CB -0.482 37.975 38.460 -0.006 0.000 0.969 312 Y HN 0.467 nan 8.280 nan 0.000 0.492 313 D N 0.309 120.866 120.400 0.262 0.000 2.160 313 D HA -0.328 4.313 4.640 0.002 0.000 0.189 313 D C 2.322 178.664 176.300 0.069 0.000 1.003 313 D CA 2.051 56.136 54.000 0.142 0.000 0.846 313 D CB -0.886 39.974 40.800 0.101 0.000 0.949 313 D HN 0.511 nan 8.370 nan 0.000 0.446 314 A N 0.723 123.607 122.820 0.107 0.000 1.892 314 A HA -0.313 4.008 4.320 0.002 0.000 0.218 314 A C 2.130 179.738 177.584 0.042 0.000 1.188 314 A CA 2.230 54.339 52.037 0.120 0.000 0.631 314 A CB -1.111 17.953 19.000 0.107 0.000 0.822 314 A HN 0.550 nan 8.150 nan 0.000 0.447 315 H N -0.221 118.803 119.070 -0.077 0.000 2.293 315 H HA -0.110 4.447 4.556 0.002 0.000 0.300 315 H C 2.154 177.408 175.328 -0.123 0.000 1.082 315 H CA 2.445 58.426 56.048 -0.113 0.000 1.308 315 H CB -0.677 29.002 29.762 -0.138 0.000 1.375 315 H HN 0.336 nan 8.280 nan 0.000 0.495 316 V N 1.041 120.849 119.914 -0.178 0.000 2.667 316 V HA -0.077 4.044 4.120 0.002 0.000 0.252 316 V C 2.533 178.544 176.094 -0.138 0.000 1.065 316 V CA 1.125 63.276 62.300 -0.248 0.000 1.083 316 V CB -0.620 31.113 31.823 -0.151 0.000 0.692 316 V HN 0.366 nan 8.190 nan 0.000 0.468 317 L N 0.862 122.036 121.223 -0.081 0.000 2.395 317 L HA 0.009 4.350 4.340 0.002 0.000 0.218 317 L C 2.228 179.119 176.870 0.035 0.000 1.130 317 L CA 1.569 56.387 54.840 -0.036 0.000 0.826 317 L CB -0.447 41.533 42.059 -0.130 0.000 0.941 317 L HN 0.608 nan 8.230 nan 0.000 0.451 318 T N -4.291 110.247 114.554 -0.026 0.000 3.105 318 T HA 0.096 4.447 4.350 0.002 0.000 0.253 318 T C 1.478 176.210 174.700 0.054 0.000 1.047 318 T CA -0.242 61.875 62.100 0.027 0.000 0.944 318 T CB 0.174 68.975 68.868 -0.112 0.000 1.016 318 T HN -0.031 nan 8.240 nan 0.000 0.544 319 L N 2.901 124.090 121.223 -0.056 0.000 2.191 319 L HA 0.184 4.525 4.340 0.002 0.000 0.212 319 L C 1.233 178.151 176.870 0.080 0.000 1.103 319 L CA 1.290 56.087 54.840 -0.072 0.000 0.769 319 L CB -0.543 41.424 42.059 -0.154 0.000 0.908 319 L HN 0.709 nan 8.230 nan 0.000 0.438 320 T N -6.342 108.273 114.554 0.102 0.000 2.894 320 T HA 0.235 4.586 4.350 0.002 0.000 0.309 320 T C 0.603 175.181 174.700 -0.204 0.000 1.208 320 T CA -0.781 61.336 62.100 0.030 0.000 1.016 320 T CB 1.801 70.654 68.868 -0.024 0.000 1.192 320 T HN -0.061 nan 8.240 nan 0.000 0.491 321 K N 0.624 120.654 120.400 -0.617 0.000 2.025 321 K HA -0.123 4.198 4.320 0.002 0.000 0.207 321 K C 2.069 178.492 176.600 -0.295 0.000 1.049 321 K CA 1.764 57.529 56.287 -0.871 0.000 0.933 321 K CB -0.092 31.861 32.500 -0.912 0.000 0.714 321 K HN 0.780 nan 8.250 nan 0.000 0.438 322 E N 0.970 121.072 120.200 -0.163 0.000 2.049 322 E HA -0.294 4.057 4.350 0.002 0.000 0.198 322 E C 2.047 178.694 176.600 0.078 0.000 1.007 322 E CA 1.603 57.992 56.400 -0.018 0.000 0.809 322 E CB -0.675 29.020 29.700 -0.009 0.000 0.749 322 E HN 0.368 nan 8.360 nan 0.000 0.450 323 M N 1.871 121.493 119.600 0.037 0.000 2.073 323 M HA -0.167 4.315 4.480 0.002 0.000 0.258 323 M C 2.484 178.913 176.300 0.214 0.000 1.070 323 M CA 2.526 57.881 55.300 0.091 0.000 1.103 323 M CB -0.621 32.001 32.600 0.037 0.000 1.321 323 M HN 0.074 nan 8.290 nan 0.000 0.405 324 S N -0.301 115.497 115.700 0.163 0.000 2.399 324 S HA -0.164 4.308 4.470 0.002 0.000 0.231 324 S C 1.589 176.384 174.600 0.325 0.000 1.022 324 S CA 1.704 60.078 58.200 0.289 0.000 0.983 324 S CB -0.699 62.632 63.200 0.218 0.000 0.803 324 S HN 0.652 nan 8.310 nan 0.000 0.480 325 D N 0.128 120.639 120.400 0.185 0.000 2.103 325 D HA -0.024 4.618 4.640 0.002 0.000 0.199 325 D C 1.563 177.965 176.300 0.170 0.000 0.978 325 D CA 0.775 54.856 54.000 0.135 0.000 0.829 325 D CB -0.546 40.286 40.800 0.054 0.000 0.981 325 D HN 0.448 nan 8.370 nan 0.000 0.464 326 F N 0.924 120.923 119.950 0.082 0.000 2.065 326 F HA -0.271 4.257 4.527 0.002 0.000 0.298 326 F C 2.215 178.087 175.800 0.121 0.000 1.112 326 F CA 1.344 59.397 58.000 0.087 0.000 1.212 326 F CB -0.362 38.701 39.000 0.105 0.000 0.975 326 F HN -0.098 nan 8.300 nan 0.000 0.476 327 F N 1.246 121.379 119.950 0.305 0.000 2.126 327 F HA -0.211 4.317 4.527 0.001 0.000 0.299 327 F C 2.177 178.020 175.800 0.072 0.000 1.096 327 F CA 2.178 60.293 58.000 0.192 0.000 1.255 327 F CB -0.651 38.448 39.000 0.165 0.000 0.997 327 F HN 0.083 nan 8.300 nan 0.000 0.479 328 E N -0.590 119.511 120.200 -0.165 0.000 2.230 328 E HA -0.081 4.270 4.350 0.002 0.000 0.192 328 E C 2.264 178.704 176.600 -0.267 0.000 0.987 328 E CA 0.922 57.124 56.400 -0.330 0.000 0.841 328 E CB -0.082 29.598 29.700 -0.032 0.000 0.783 328 E HN 0.364 nan 8.360 nan 0.000 0.481 329 S N 0.584 116.159 115.700 -0.209 0.000 2.371 329 S HA -0.085 4.386 4.470 0.002 0.000 0.224 329 S C 2.103 176.511 174.600 -0.320 0.000 1.029 329 S CA 1.156 59.182 58.200 -0.289 0.000 0.978 329 S CB -0.175 62.846 63.200 -0.298 0.000 0.833 329 S HN 0.227 nan 8.310 nan 0.000 0.466 330 T N 2.317 116.736 114.554 -0.225 0.000 2.962 330 T HA 0.126 4.477 4.350 0.002 0.000 0.270 330 T C 1.635 176.274 174.700 -0.101 0.000 1.088 330 T CA 0.520 62.568 62.100 -0.088 0.000 1.127 330 T CB -0.232 68.631 68.868 -0.009 0.000 0.883 330 T HN 0.248 nan 8.240 nan 0.000 0.493 331 I N 0.903 121.310 120.570 -0.271 0.000 2.110 331 I HA -0.180 3.991 4.170 0.002 0.000 0.236 331 I C 2.728 178.752 176.117 -0.154 0.000 1.068 331 I CA 1.638 62.765 61.300 -0.288 0.000 1.333 331 I CB -0.103 37.572 38.000 -0.541 0.000 1.054 331 I HN 0.198 nan 8.210 nan 0.000 0.402 332 E N 0.173 120.274 120.200 -0.165 0.000 2.085 332 E HA -0.342 4.010 4.350 0.002 0.000 0.194 332 E C 2.185 178.773 176.600 -0.020 0.000 0.994 332 E CA 1.701 58.040 56.400 -0.102 0.000 0.801 332 E CB -0.258 29.363 29.700 -0.130 0.000 0.743 332 E HN 0.442 nan 8.360 nan 0.000 0.453 333 H N -0.874 118.137 119.070 -0.099 0.000 2.437 333 H HA -0.137 4.420 4.556 0.002 0.000 0.296 333 H C 1.492 176.785 175.328 -0.059 0.000 1.121 333 H CA 1.838 57.837 56.048 -0.081 0.000 1.255 333 H CB -0.108 29.597 29.762 -0.096 0.000 1.366 333 H HN 0.471 nan 8.280 nan 0.000 0.512 334 G N -2.466 106.375 108.800 0.069 0.000 2.507 334 G HA2 -0.014 3.947 3.960 0.002 0.000 0.205 334 G HA3 -0.014 3.947 3.960 0.002 0.000 0.205 334 G C 0.042 174.958 174.900 0.026 0.000 0.996 334 G CA 0.074 45.190 45.100 0.027 0.000 0.776 334 G HN 0.626 nan 8.290 nan 0.000 0.532 335 A N 0.971 123.810 122.820 0.032 0.000 2.309 335 A HA 0.566 4.887 4.320 0.002 0.000 0.290 335 A C 0.279 177.889 177.584 0.042 0.000 1.206 335 A CA 0.250 52.321 52.037 0.057 0.000 0.850 335 A CB 0.429 19.477 19.000 0.080 0.000 1.118 335 A HN 0.431 nan 8.150 nan 0.000 0.523 336 D N 3.047 123.485 120.400 0.063 0.000 2.533 336 D HA 0.047 4.688 4.640 0.002 0.000 0.236 336 D C 1.379 177.715 176.300 0.060 0.000 1.137 336 D CA 0.255 54.284 54.000 0.048 0.000 0.867 336 D CB 0.662 41.493 40.800 0.052 0.000 1.170 336 D HN 0.200 nan 8.370 nan 0.000 0.474 337 V N 5.152 125.088 119.914 0.037 0.000 2.232 337 V HA -0.376 3.746 4.120 0.002 0.000 0.254 337 V C 2.510 178.688 176.094 0.139 0.000 1.058 337 V CA 2.240 64.582 62.300 0.071 0.000 1.048 337 V CB -0.613 31.243 31.823 0.055 0.000 0.668 337 V HN 0.655 nan 8.190 nan 0.000 0.462 338 K N -0.619 119.829 120.400 0.081 0.000 2.044 338 K HA -0.152 4.169 4.320 0.002 0.000 0.210 338 K C 2.106 178.725 176.600 0.032 0.000 1.049 338 K CA 1.388 57.705 56.287 0.049 0.000 0.927 338 K CB -0.927 31.574 32.500 0.003 0.000 0.713 338 K HN 0.297 nan 8.250 nan 0.000 0.443 339 L N 1.135 122.382 121.223 0.039 0.000 1.976 339 L HA -0.255 4.087 4.340 0.002 0.000 0.223 339 L C 2.610 179.568 176.870 0.146 0.000 1.081 339 L CA 2.775 57.634 54.840 0.032 0.000 0.784 339 L CB -2.144 40.014 42.059 0.166 0.000 0.896 339 L HN 0.373 nan 8.230 nan 0.000 0.438 340 T N -3.332 111.405 114.554 0.304 0.000 2.788 340 T HA -0.178 4.173 4.350 0.002 0.000 0.268 340 T C 2.135 177.067 174.700 0.386 0.000 1.044 340 T CA 1.446 63.803 62.100 0.428 0.000 1.139 340 T CB -0.562 68.532 68.868 0.378 0.000 0.867 340 T HN 0.254 nan 8.240 nan 0.000 0.454 341 S N 2.182 118.067 115.700 0.309 0.000 2.359 341 S HA -0.223 4.248 4.470 0.002 0.000 0.222 341 S C 2.121 176.763 174.600 0.069 0.000 1.038 341 S CA 1.557 59.833 58.200 0.126 0.000 1.051 341 S CB -0.765 62.461 63.200 0.044 0.000 0.944 341 S HN 0.549 nan 8.310 nan 0.000 0.433 342 N N -0.036 118.652 118.700 -0.020 0.000 2.272 342 N HA -0.109 4.632 4.740 0.002 0.000 0.185 342 N C 1.441 176.887 175.510 -0.106 0.000 1.014 342 N CA 1.214 54.182 53.050 -0.135 0.000 0.870 342 N CB -0.502 37.792 38.487 -0.321 0.000 0.975 342 N HN 0.658 nan 8.380 nan 0.000 0.433 343 W N 0.442 121.759 121.300 0.028 0.000 2.476 343 W HA 0.052 4.713 4.660 0.002 0.000 0.281 343 W C 1.658 178.171 176.519 -0.011 0.000 1.230 343 W CA -0.378 56.955 57.345 -0.021 0.000 1.287 343 W CB 0.100 29.575 29.460 0.025 0.000 1.108 343 W HN -0.001 nan 8.180 nan 0.000 0.567 344 L N -0.781 120.621 121.223 0.299 0.000 2.084 344 L HA -0.083 4.258 4.340 0.002 0.000 0.202 344 L C 2.337 179.290 176.870 0.138 0.000 1.074 344 L CA 1.514 56.480 54.840 0.210 0.000 0.757 344 L CB -1.748 40.437 42.059 0.210 0.000 0.918 344 L HN 0.041 nan 8.230 nan 0.000 0.444 345 M N -0.590 119.078 119.600 0.113 0.000 2.204 345 M HA -0.191 4.290 4.480 0.002 0.000 0.255 345 M C 0.972 177.352 176.300 0.133 0.000 1.073 345 M CA 2.107 57.481 55.300 0.124 0.000 1.084 345 M CB -0.461 32.224 32.600 0.141 0.000 1.289 345 M HN 0.277 nan 8.290 nan 0.000 0.419 346 G N -3.791 105.071 108.800 0.104 0.000 2.714 346 G HA2 0.513 4.474 3.960 0.002 0.000 0.292 346 G HA3 0.513 4.474 3.960 0.002 0.000 0.292 346 G C 0.232 175.182 174.900 0.082 0.000 1.308 346 G CA -0.392 44.759 45.100 0.086 0.000 0.964 346 G HN 0.814 nan 8.290 nan 0.000 0.484 347 G N -1.361 107.472 108.800 0.054 0.000 5.045 347 G HA2 -0.245 3.716 3.960 0.002 0.000 0.229 347 G HA3 -0.245 3.716 3.960 0.002 0.000 0.229 347 G C 1.734 176.555 174.900 -0.133 0.000 1.440 347 G CA 1.850 46.908 45.100 -0.071 0.000 0.936 347 G HN 2.082 nan 8.290 nan 0.000 0.690 348 V N -0.738 119.159 119.914 -0.028 0.000 2.446 348 V HA 0.164 4.285 4.120 0.002 0.000 0.244 348 V C 2.194 178.445 176.094 0.261 0.000 1.039 348 V CA 2.602 65.072 62.300 0.283 0.000 1.045 348 V CB -0.680 31.335 31.823 0.319 0.000 0.681 348 V HN 0.435 nan 8.190 nan 0.000 0.459 349 N N 1.175 119.970 118.700 0.159 0.000 2.104 349 N HA -0.167 4.574 4.740 0.002 0.000 0.190 349 N C 1.886 177.474 175.510 0.130 0.000 1.024 349 N CA 2.247 55.372 53.050 0.125 0.000 0.853 349 N CB -0.377 38.170 38.487 0.100 0.000 1.008 349 N HN 0.731 nan 8.380 nan 0.000 0.424 350 E N -1.240 119.041 120.200 0.134 0.000 2.208 350 E HA -0.172 4.179 4.350 0.002 0.000 0.193 350 E C 1.480 178.159 176.600 0.132 0.000 0.988 350 E CA 0.504 56.971 56.400 0.111 0.000 0.828 350 E CB -0.138 29.620 29.700 0.096 0.000 0.763 350 E HN 0.479 nan 8.360 nan 0.000 0.478 351 Y N 1.115 121.485 120.300 0.117 0.000 2.200 351 Y HA -0.194 4.358 4.550 0.002 0.000 0.290 351 Y C 1.765 177.722 175.900 0.095 0.000 1.137 351 Y CA 1.000 59.195 58.100 0.158 0.000 1.163 351 Y CB -0.024 38.652 38.460 0.359 0.000 0.988 351 Y HN -0.061 nan 8.280 nan 0.000 0.518 352 L N 1.402 122.744 121.223 0.197 0.000 1.994 352 L HA -0.249 4.092 4.340 0.002 0.000 0.208 352 L C 2.545 179.393 176.870 -0.036 0.000 1.071 352 L CA 2.158 57.045 54.840 0.079 0.000 0.745 352 L CB -1.674 40.452 42.059 0.112 0.000 0.892 352 L HN 0.467 nan 8.230 nan 0.000 0.431 353 N N 0.274 118.971 118.700 -0.006 0.000 2.120 353 N HA -0.235 4.506 4.740 0.002 0.000 0.188 353 N C 1.852 177.327 175.510 -0.057 0.000 1.024 353 N CA 1.523 54.561 53.050 -0.021 0.000 0.852 353 N CB 0.062 38.555 38.487 0.010 0.000 1.003 353 N HN 0.195 nan 8.380 nan 0.000 0.424 354 K N 0.302 120.652 120.400 -0.083 0.000 2.283 354 K HA 0.040 4.362 4.320 0.002 0.000 0.202 354 K C 1.175 177.674 176.600 -0.169 0.000 1.048 354 K CA 0.861 57.085 56.287 -0.104 0.000 0.948 354 K CB -0.040 32.407 32.500 -0.088 0.000 0.742 354 K HN 0.305 nan 8.250 nan 0.000 0.458 355 N N -0.651 117.884 118.700 -0.274 0.000 2.187 355 N HA -0.010 4.731 4.740 0.002 0.000 0.212 355 N C -0.530 174.879 175.510 -0.168 0.000 1.152 355 N CA -0.004 52.871 53.050 -0.291 0.000 0.872 355 N CB 0.495 38.623 38.487 -0.597 0.000 1.025 355 N HN -0.072 nan 8.380 nan 0.000 0.514 356 Q N -0.559 119.170 119.800 -0.119 0.000 2.401 356 Q HA -0.150 4.192 4.340 0.002 0.000 0.244 356 Q C -0.384 175.587 176.000 -0.048 0.000 0.941 356 Q CA 0.908 56.672 55.803 -0.066 0.000 1.179 356 Q CB -2.234 26.474 28.738 -0.050 0.000 1.665 356 Q HN 0.432 nan 8.270 nan 0.000 0.547 357 V N -0.823 119.057 119.914 -0.056 0.000 2.054 357 V HA 0.044 4.165 4.120 0.002 0.000 0.243 357 V C 1.543 177.650 176.094 0.021 0.000 1.480 357 V CA 0.743 63.046 62.300 0.004 0.000 1.440 357 V CB -0.417 31.453 31.823 0.078 0.000 1.489 357 V HN 0.295 nan 8.190 nan 0.000 0.502 358 E N 3.186 123.386 120.200 0.000 0.000 2.482 358 E HA -0.024 4.328 4.350 0.002 0.000 0.196 358 E C 0.748 177.345 176.600 -0.005 0.000 1.047 358 E CA 0.246 56.644 56.400 -0.005 0.000 0.869 358 E CB -0.127 29.565 29.700 -0.014 0.000 0.836 358 E HN 0.795 nan 8.360 nan 0.000 0.520 359 L N 1.698 122.923 121.223 0.003 0.000 2.727 359 L HA 0.195 4.536 4.340 0.002 0.000 0.237 359 L C 1.190 178.062 176.870 0.003 0.000 1.370 359 L CA -0.445 54.398 54.840 0.005 0.000 1.248 359 L CB -0.349 41.716 42.059 0.010 0.000 1.556 359 L HN 0.049 nan 8.230 nan 0.000 0.420 360 L N -0.327 120.883 121.223 -0.023 0.000 2.671 360 L HA -0.203 4.139 4.340 0.002 0.000 0.236 360 L C 1.310 178.172 176.870 -0.013 0.000 1.178 360 L CA 1.658 56.448 54.840 -0.084 0.000 0.829 360 L CB -0.362 41.596 42.059 -0.168 0.000 0.956 360 L HN 0.445 nan 8.230 nan 0.000 0.455 361 D N -2.376 118.050 120.400 0.043 0.000 2.422 361 D HA 0.010 4.652 4.640 0.002 0.000 0.218 361 D C 1.517 177.864 176.300 0.079 0.000 1.047 361 D CA 0.859 54.917 54.000 0.098 0.000 0.885 361 D CB 0.454 41.298 40.800 0.073 0.000 1.035 361 D HN 0.205 nan 8.370 nan 0.000 0.502 362 T N 0.876 115.458 114.554 0.046 0.000 3.163 362 T HA 0.058 4.409 4.350 0.002 0.000 0.252 362 T C 0.523 175.239 174.700 0.027 0.000 1.056 362 T CA -0.001 62.119 62.100 0.033 0.000 0.947 362 T CB 0.073 68.953 68.868 0.020 0.000 1.016 362 T HN -0.038 nan 8.240 nan 0.000 0.554 363 K N 0.413 120.833 120.400 0.032 0.000 1.841 363 K HA 0.478 4.800 4.320 0.002 0.000 0.259 363 K C 0.081 176.693 176.600 0.020 0.000 0.999 363 K CA -1.066 55.225 56.287 0.006 0.000 1.053 363 K CB -1.016 31.479 32.500 -0.008 0.000 2.249 363 K HN 0.142 nan 8.250 nan 0.000 0.894 364 L N 2.080 123.279 121.223 -0.040 0.000 2.714 364 L HA -0.018 4.324 4.340 0.002 0.000 0.301 364 L C 0.006 177.022 176.870 0.243 0.000 1.248 364 L CA 0.838 55.673 54.840 -0.007 0.000 0.885 364 L CB -0.486 41.470 42.059 -0.171 0.000 1.143 364 L HN 0.748 nan 8.230 nan 0.000 0.500 365 T N 1.053 115.726 114.554 0.199 0.000 2.940 365 T HA 0.701 5.052 4.350 0.002 0.000 0.288 365 T C -2.035 172.551 174.700 -0.189 0.000 1.045 365 T CA -1.343 60.834 62.100 0.127 0.000 1.018 365 T CB 1.714 70.582 68.868 0.000 0.000 1.151 365 T HN 0.499 nan 8.240 nan 0.000 0.529 366 P HA 0.008 nan 4.420 nan 0.000 0.220 366 P C 0.911 178.137 177.300 -0.123 0.000 1.148 366 P CA 0.906 63.625 63.100 -0.634 0.000 0.803 366 P CB 0.042 31.323 31.700 -0.698 0.000 0.782 367 E N -0.338 119.813 120.200 -0.081 0.000 2.072 367 E HA -0.147 4.204 4.350 0.002 0.000 0.191 367 E C 1.730 178.242 176.600 -0.147 0.000 0.985 367 E CA 1.323 57.665 56.400 -0.096 0.000 0.801 367 E CB -0.822 28.851 29.700 -0.046 0.000 0.750 367 E HN 0.432 nan 8.360 nan 0.000 0.452 368 N N 0.480 119.126 118.700 -0.089 0.000 2.148 368 N HA -0.054 4.687 4.740 0.002 0.000 0.186 368 N C 1.812 177.284 175.510 -0.063 0.000 1.031 368 N CA 0.445 53.450 53.050 -0.076 0.000 0.848 368 N CB -0.077 38.376 38.487 -0.057 0.000 1.005 368 N HN 0.035 nan 8.380 nan 0.000 0.427 369 L N 1.723 122.938 121.223 -0.012 0.000 2.083 369 L HA -0.113 4.228 4.340 0.002 0.000 0.209 369 L C 2.315 179.191 176.870 0.010 0.000 1.083 369 L CA 1.270 56.133 54.840 0.038 0.000 0.752 369 L CB -0.775 41.416 42.059 0.220 0.000 0.899 369 L HN 0.131 nan 8.230 nan 0.000 0.433 370 A N 0.139 122.947 122.820 -0.021 0.000 1.927 370 A HA -0.218 4.104 4.320 0.002 0.000 0.220 370 A C 2.311 179.864 177.584 -0.051 0.000 1.185 370 A CA 1.946 53.963 52.037 -0.034 0.000 0.639 370 A CB -1.354 17.566 19.000 -0.133 0.000 0.820 370 A HN 0.544 nan 8.150 nan 0.000 0.451 371 G N -1.007 107.743 108.800 -0.084 0.000 2.524 371 G HA2 -0.275 3.687 3.960 0.002 0.000 0.215 371 G HA3 -0.275 3.687 3.960 0.002 0.000 0.215 371 G C 1.622 176.495 174.900 -0.044 0.000 1.239 371 G CA 1.330 46.388 45.100 -0.070 0.000 0.798 371 G HN 0.506 nan 8.290 nan 0.000 0.557 372 M N 0.473 120.039 119.600 -0.057 0.000 2.152 372 M HA -0.205 4.276 4.480 0.002 0.000 0.251 372 M C 2.354 178.628 176.300 -0.043 0.000 1.080 372 M CA 1.893 57.151 55.300 -0.069 0.000 1.079 372 M CB -0.327 32.205 32.600 -0.115 0.000 1.317 372 M HN 0.296 nan 8.290 nan 0.000 0.404 373 I N 0.249 120.812 120.570 -0.012 0.000 2.614 373 I HA -0.257 3.914 4.170 0.002 0.000 0.258 373 I C 2.198 178.377 176.117 0.105 0.000 1.189 373 I CA 1.551 62.911 61.300 0.100 0.000 1.462 373 I CB -1.204 36.901 38.000 0.174 0.000 1.092 373 I HN 0.544 nan 8.210 nan 0.000 0.442 374 K N 1.382 121.811 120.400 0.048 0.000 2.128 374 K HA -0.066 4.256 4.320 0.002 0.000 0.202 374 K C 2.150 178.770 176.600 0.033 0.000 1.050 374 K CA 0.524 56.833 56.287 0.037 0.000 0.966 374 K CB -0.538 31.967 32.500 0.009 0.000 0.759 374 K HN 0.104 nan 8.250 nan 0.000 0.454 375 L N 1.649 122.883 121.223 0.019 0.000 2.187 375 L HA -0.048 4.293 4.340 0.002 0.000 0.213 375 L C 2.036 178.929 176.870 0.038 0.000 1.100 375 L CA 1.330 56.180 54.840 0.016 0.000 0.765 375 L CB -0.037 42.021 42.059 -0.001 0.000 0.904 375 L HN 0.254 nan 8.230 nan 0.000 0.437 376 I N -1.828 118.781 120.570 0.066 0.000 2.556 376 I HA -0.126 4.045 4.170 0.002 0.000 0.251 376 I C 2.320 178.497 176.117 0.100 0.000 1.105 376 I CA 0.540 61.903 61.300 0.105 0.000 1.436 376 I CB -0.166 37.948 38.000 0.190 0.000 1.139 376 I HN 0.162 nan 8.210 nan 0.000 0.438 377 E N 1.684 121.945 120.200 0.102 0.000 2.086 377 E HA -0.321 4.030 4.350 0.002 0.000 0.205 377 E C 1.433 178.065 176.600 0.053 0.000 1.027 377 E CA 2.595 59.043 56.400 0.080 0.000 0.830 377 E CB -0.010 29.732 29.700 0.070 0.000 0.751 377 E HN 0.687 nan 8.360 nan 0.000 0.456 378 D N -3.125 117.300 120.400 0.042 0.000 2.181 378 D HA 0.013 4.655 4.640 0.002 0.000 0.282 378 D C 1.819 178.133 176.300 0.024 0.000 1.244 378 D CA 0.702 54.720 54.000 0.030 0.000 1.190 378 D CB -0.979 39.834 40.800 0.022 0.000 1.845 378 D HN 0.252 nan 8.370 nan 0.000 0.485 379 G N 1.545 110.357 108.800 0.020 0.000 3.569 379 G HA2 -0.314 3.647 3.960 0.002 0.000 0.224 379 G HA3 -0.314 3.647 3.960 0.002 0.000 0.224 379 G C 1.052 175.961 174.900 0.015 0.000 1.013 379 G CA 3.120 48.227 45.100 0.013 0.000 0.737 379 G HN 0.680 nan 8.290 nan 0.000 1.230 380 T N -2.198 112.366 114.554 0.017 0.000 2.753 380 T HA 0.533 4.884 4.350 0.002 0.000 0.309 380 T C 1.498 176.214 174.700 0.026 0.000 1.043 380 T CA 0.306 62.416 62.100 0.018 0.000 0.964 380 T CB 0.703 69.581 68.868 0.016 0.000 1.206 380 T HN 0.271 nan 8.240 nan 0.000 0.528 381 M N 0.268 119.885 119.600 0.029 0.000 2.068 381 M HA 0.258 4.740 4.480 0.002 0.000 0.220 381 M C 1.208 177.538 176.300 0.050 0.000 1.246 381 M CA 0.219 55.540 55.300 0.034 0.000 1.126 381 M CB -0.381 32.235 32.600 0.028 0.000 1.088 381 M HN 0.689 nan 8.290 nan 0.000 0.435 382 S N -1.153 114.578 115.700 0.053 0.000 2.599 382 S HA 0.347 4.819 4.470 0.002 0.000 0.287 382 S C 0.636 175.290 174.600 0.089 0.000 1.105 382 S CA -0.408 57.835 58.200 0.072 0.000 0.899 382 S CB 1.674 64.906 63.200 0.054 0.000 1.100 382 S HN 0.437 nan 8.310 nan 0.000 0.482 383 S N 2.291 118.071 115.700 0.133 0.000 2.636 383 S HA -0.352 4.120 4.470 0.002 0.000 0.344 383 S C 1.744 176.430 174.600 0.143 0.000 1.333 383 S CA 2.523 60.830 58.200 0.178 0.000 1.176 383 S CB -1.088 62.203 63.200 0.153 0.000 1.291 383 S HN 0.823 nan 8.310 nan 0.000 0.453 384 K N 0.419 120.876 120.400 0.095 0.000 2.127 384 K HA -0.122 4.199 4.320 0.002 0.000 0.208 384 K C 2.052 178.694 176.600 0.070 0.000 1.047 384 K CA 1.726 58.060 56.287 0.078 0.000 0.927 384 K CB -0.361 32.171 32.500 0.054 0.000 0.716 384 K HN 0.459 nan 8.250 nan 0.000 0.450 385 I N 0.676 121.282 120.570 0.061 0.000 2.315 385 I HA -0.289 3.882 4.170 0.002 0.000 0.251 385 I C 2.082 178.223 176.117 0.041 0.000 1.125 385 I CA 1.196 62.523 61.300 0.044 0.000 1.392 385 I CB -0.310 37.711 38.000 0.035 0.000 1.065 385 I HN 0.243 nan 8.210 nan 0.000 0.424 386 A N 0.381 123.234 122.820 0.054 0.000 2.131 386 A HA -0.279 4.042 4.320 0.002 0.000 0.220 386 A C 2.251 179.853 177.584 0.030 0.000 1.158 386 A CA 1.731 53.772 52.037 0.006 0.000 0.665 386 A CB -0.533 18.474 19.000 0.013 0.000 0.795 386 A HN 0.442 nan 8.150 nan 0.000 0.460 387 K N -0.418 120.024 120.400 0.070 0.000 2.000 387 K HA -0.233 4.088 4.320 0.002 0.000 0.218 387 K C 2.039 178.697 176.600 0.097 0.000 1.053 387 K CA 1.976 58.313 56.287 0.084 0.000 0.946 387 K CB -0.114 32.430 32.500 0.074 0.000 0.723 387 K HN 0.264 nan 8.250 nan 0.000 0.446 388 K N 0.700 121.145 120.400 0.074 0.000 2.354 388 K HA -0.000 4.321 4.320 0.002 0.000 0.194 388 K C 1.946 178.573 176.600 0.044 0.000 1.045 388 K CA 0.761 57.091 56.287 0.072 0.000 1.026 388 K CB 0.401 32.931 32.500 0.050 0.000 0.866 388 K HN 0.247 nan 8.250 nan 0.000 0.530 389 V N -0.232 119.699 119.914 0.028 0.000 2.332 389 V HA -0.215 3.907 4.120 0.002 0.000 0.248 389 V C 2.138 178.211 176.094 -0.035 0.000 1.055 389 V CA 1.546 63.840 62.300 -0.012 0.000 1.038 389 V CB -1.099 30.710 31.823 -0.022 0.000 0.651 389 V HN 0.139 nan 8.190 nan 0.000 0.450 390 F N 2.774 122.625 119.950 -0.164 0.000 2.026 390 F HA 0.043 4.571 4.527 0.002 0.000 0.296 390 F C 0.277 175.942 175.800 -0.225 0.000 1.133 390 F CA 2.381 60.244 58.000 -0.228 0.000 1.188 390 F CB -1.711 37.131 39.000 -0.262 0.000 0.968 390 F HN 0.222 nan 8.300 nan 0.000 0.476 391 P HA -0.217 nan 4.420 nan 0.000 0.215 391 P C 1.639 178.818 177.300 -0.202 0.000 1.163 391 P CA 2.305 65.325 63.100 -0.133 0.000 0.894 391 P CB -0.134 31.667 31.700 0.169 0.000 0.791 392 E N -0.511 119.623 120.200 -0.111 0.000 2.038 392 E HA -0.175 4.176 4.350 0.002 0.000 0.195 392 E C 1.870 178.368 176.600 -0.171 0.000 1.000 392 E CA 1.005 57.346 56.400 -0.098 0.000 0.803 392 E CB -0.974 28.691 29.700 -0.059 0.000 0.750 392 E HN 0.136 nan 8.360 nan 0.000 0.448 393 L N 0.408 121.494 121.223 -0.229 0.000 2.261 393 L HA -0.122 4.219 4.340 0.002 0.000 0.216 393 L C 1.876 178.530 176.870 -0.360 0.000 1.114 393 L CA 1.887 56.572 54.840 -0.258 0.000 0.777 393 L CB -0.732 41.173 42.059 -0.256 0.000 0.910 393 L HN -0.037 nan 8.230 nan 0.000 0.440 394 A N -0.502 121.993 122.820 -0.541 0.000 1.924 394 A HA 0.312 4.633 4.320 0.002 0.000 0.211 394 A C 2.126 179.522 177.584 -0.314 0.000 1.198 394 A CA 0.795 52.451 52.037 -0.635 0.000 0.657 394 A CB -0.399 17.807 19.000 -1.322 0.000 0.852 394 A HN 0.483 nan 8.150 nan 0.000 0.454 395 A N -1.791 120.921 122.820 -0.180 0.000 2.348 395 A HA 0.366 4.687 4.320 0.002 0.000 0.224 395 A C 1.601 179.163 177.584 -0.037 0.000 1.227 395 A CA 0.272 52.294 52.037 -0.026 0.000 0.885 395 A CB 0.134 19.187 19.000 0.089 0.000 0.933 395 A HN 0.243 nan 8.150 nan 0.000 0.506 396 K N -0.887 119.469 120.400 -0.073 0.000 4.355 396 K HA 0.320 4.642 4.320 0.002 0.000 0.265 396 K C 1.507 178.073 176.600 -0.057 0.000 1.289 396 K CA 0.540 56.794 56.287 -0.054 0.000 1.755 396 K CB -0.821 31.650 32.500 -0.049 0.000 2.770 396 K HN 0.196 nan 8.250 nan 0.000 0.626 397 G N -0.431 108.331 108.800 -0.064 0.000 2.679 397 G HA2 0.180 4.142 3.960 0.002 0.000 0.158 397 G HA3 0.180 4.142 3.960 0.002 0.000 0.158 397 G C 0.817 175.680 174.900 -0.061 0.000 1.702 397 G CA 0.875 45.940 45.100 -0.057 0.000 1.041 397 G HN 0.469 nan 8.290 nan 0.000 0.507 398 G N -1.333 107.430 108.800 -0.061 0.000 2.578 398 G HA2 0.289 4.251 3.960 0.002 0.000 0.184 398 G HA3 0.289 4.251 3.960 0.002 0.000 0.184 398 G C 0.152 175.011 174.900 -0.069 0.000 1.289 398 G CA 0.578 45.641 45.100 -0.060 0.000 0.847 398 G HN 0.721 nan 8.290 nan 0.000 0.880 399 N N -0.718 117.941 118.700 -0.068 0.000 2.853 399 N HA 0.610 5.351 4.740 0.002 0.000 0.258 399 N C 0.433 175.902 175.510 -0.067 0.000 1.444 399 N CA 0.244 53.252 53.050 -0.069 0.000 0.837 399 N CB 1.234 39.684 38.487 -0.061 0.000 1.489 399 N HN 0.311 nan 8.380 nan 0.000 0.529 400 A N 0.000 122.782 122.820 -0.063 0.000 2.254 400 A HA 0.000 4.321 4.320 0.002 0.000 0.244 400 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 400 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 400 A HN 0.000 nan 8.150 nan 0.000 0.486