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 1mb2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 0.977 121.421 120.400 0.073 0.000 2.319 2 K HA 0.423 4.743 4.320 -0.000 0.000 0.265 2 K C -0.682 176.083 176.600 0.275 0.000 1.000 2 K CA 0.222 56.625 56.287 0.193 0.000 0.943 2 K CB 0.769 33.441 32.500 0.287 0.000 0.950 2 K HN 0.570 nan 8.250 nan 0.000 0.485 3 T N 2.903 117.602 114.554 0.242 0.000 2.867 3 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 3 T C 0.166 174.996 174.700 0.217 0.000 1.000 3 T CA -0.592 61.661 62.100 0.256 0.000 1.042 3 T CB 0.771 69.812 68.868 0.289 0.000 0.973 3 T HN 0.322 nan 8.240 nan 0.000 0.465 4 I N 2.065 122.736 120.570 0.168 0.000 2.646 4 I HA 0.578 4.748 4.170 -0.000 0.000 0.299 4 I C -1.264 174.886 176.117 0.054 0.000 1.036 4 I CA -0.968 60.361 61.300 0.048 0.000 1.074 4 I CB 2.128 40.062 38.000 -0.109 0.000 1.258 4 I HN 0.549 nan 8.210 nan 0.000 0.430 5 F N 4.001 123.883 119.950 -0.113 0.000 2.557 5 F HA 0.509 5.036 4.527 -0.000 0.000 0.316 5 F C -0.470 175.202 175.800 -0.214 0.000 1.141 5 F CA -0.274 57.644 58.000 -0.137 0.000 0.922 5 F CB 1.827 40.803 39.000 -0.039 0.000 1.194 5 F HN 0.304 nan 8.300 nan 0.000 0.443 6 S N 3.663 118.908 115.700 -0.759 0.000 2.561 6 S HA 0.772 5.242 4.470 -0.000 0.000 0.303 6 S C -0.498 173.815 174.600 -0.478 0.000 1.110 6 S CA -0.376 57.544 58.200 -0.466 0.000 1.034 6 S CB 1.117 63.980 63.200 -0.562 0.000 1.010 6 S HN 1.043 nan 8.310 nan 0.000 0.482 7 G N 3.996 112.712 108.800 -0.141 0.000 2.343 7 G HA2 0.608 4.568 3.960 -0.000 0.000 0.319 7 G HA3 0.608 4.568 3.960 -0.000 0.000 0.319 7 G C -0.712 174.112 174.900 -0.125 0.000 1.126 7 G CA -0.537 44.501 45.100 -0.102 0.000 0.889 7 G HN 0.652 nan 8.290 nan 0.000 0.457 8 I N 1.537 121.996 120.570 -0.185 0.000 2.406 8 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 8 I C -0.230 175.799 176.117 -0.146 0.000 0.999 8 I CA -1.303 59.899 61.300 -0.163 0.000 1.124 8 I CB 1.590 39.418 38.000 -0.286 0.000 1.289 8 I HN 0.267 nan 8.210 nan 0.000 0.441 9 Q N 7.259 127.001 119.800 -0.097 0.000 2.281 9 Q HA 0.202 4.542 4.340 -0.000 0.000 0.267 9 Q C -2.137 173.812 176.000 -0.085 0.000 1.053 9 Q CA -1.449 54.305 55.803 -0.082 0.000 0.905 9 Q CB 0.831 29.531 28.738 -0.064 0.000 1.195 9 Q HN 0.343 nan 8.270 nan 0.000 0.398 10 P HA 0.066 nan 4.420 nan 0.000 0.268 10 P C -0.607 176.659 177.300 -0.057 0.000 1.282 10 P CA 0.079 63.128 63.100 -0.086 0.000 0.880 10 P CB 0.500 32.145 31.700 -0.091 0.000 0.971 11 S N 1.829 117.499 115.700 -0.049 0.000 3.093 11 S HA 0.255 4.725 4.470 -0.000 0.000 0.251 11 S C 1.380 175.961 174.600 -0.033 0.000 0.905 11 S CA 0.071 58.249 58.200 -0.036 0.000 1.124 11 S CB 0.181 63.357 63.200 -0.039 0.000 1.124 11 S HN 0.604 nan 8.310 nan 0.000 0.574 12 G N 1.698 110.480 108.800 -0.029 0.000 2.467 12 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.334 12 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.334 12 G C 0.236 175.112 174.900 -0.040 0.000 0.855 12 G CA 1.289 46.376 45.100 -0.022 0.000 0.815 12 G HN 1.066 nan 8.290 nan 0.000 0.507 13 V N 0.782 120.664 119.914 -0.053 0.000 2.629 13 V HA 0.557 4.677 4.120 -0.000 0.000 0.263 13 V C -0.022 176.019 176.094 -0.088 0.000 0.959 13 V CA -0.939 61.317 62.300 -0.074 0.000 0.869 13 V CB 0.634 32.413 31.823 -0.073 0.000 1.060 13 V HN 0.640 nan 8.190 nan 0.000 0.474 14 I N 4.142 124.674 120.570 -0.063 0.000 2.385 14 I HA 0.789 4.958 4.170 -0.000 0.000 0.294 14 I C 0.541 176.633 176.117 -0.040 0.000 0.988 14 I CA 0.045 61.323 61.300 -0.037 0.000 1.265 14 I CB 1.967 39.982 38.000 0.024 0.000 1.388 14 I HN 0.626 nan 8.210 nan 0.000 0.480 15 T N 2.465 117.001 114.554 -0.031 0.000 2.847 15 T HA 0.251 4.600 4.350 -0.000 0.000 0.279 15 T C 0.943 175.672 174.700 0.048 0.000 0.984 15 T CA -0.550 61.556 62.100 0.009 0.000 0.988 15 T CB 1.576 70.455 68.868 0.017 0.000 1.040 15 T HN 0.710 nan 8.240 nan 0.000 0.528 16 I N 1.402 122.004 120.570 0.052 0.000 2.530 16 I HA 0.078 4.248 4.170 -0.000 0.000 0.257 16 I C 2.206 178.401 176.117 0.129 0.000 1.179 16 I CA 1.629 62.972 61.300 0.072 0.000 1.440 16 I CB -0.959 37.063 38.000 0.037 0.000 1.087 16 I HN 0.913 nan 8.210 nan 0.000 0.440 17 G N -0.091 108.764 108.800 0.092 0.000 2.394 17 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 17 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 17 G C 1.483 176.426 174.900 0.072 0.000 1.165 17 G CA 0.919 46.065 45.100 0.077 0.000 0.784 17 G HN 0.515 nan 8.290 nan 0.000 0.535 18 N N -0.834 117.911 118.700 0.075 0.000 2.188 18 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 18 N C 1.912 177.469 175.510 0.079 0.000 1.018 18 N CA 0.948 54.041 53.050 0.072 0.000 0.858 18 N CB -0.270 38.262 38.487 0.075 0.000 0.989 18 N HN 0.451 nan 8.380 nan 0.000 0.426 19 Y N 1.906 122.192 120.300 -0.023 0.000 2.070 19 Y HA -0.165 4.385 4.550 -0.000 0.000 0.280 19 Y C 2.055 177.927 175.900 -0.047 0.000 1.148 19 Y CA 1.479 59.551 58.100 -0.048 0.000 1.125 19 Y CB -0.238 38.189 38.460 -0.055 0.000 0.975 19 Y HN -0.022 nan 8.280 nan 0.000 0.492 20 I N -0.006 120.577 120.570 0.022 0.000 2.286 20 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 20 I C 2.535 178.582 176.117 -0.117 0.000 1.115 20 I CA 1.500 62.757 61.300 -0.072 0.000 1.392 20 I CB -0.861 37.171 38.000 0.053 0.000 1.065 20 I HN 0.447 nan 8.210 nan 0.000 0.418 21 G N -0.370 108.393 108.800 -0.062 0.000 2.464 21 G HA2 0.108 4.068 3.960 -0.000 0.000 0.217 21 G HA3 0.108 4.068 3.960 -0.000 0.000 0.217 21 G C 1.331 176.165 174.900 -0.109 0.000 1.138 21 G CA 0.946 46.009 45.100 -0.062 0.000 0.793 21 G HN 0.517 nan 8.290 nan 0.000 0.539 22 A N -0.958 121.784 122.820 -0.129 0.000 1.621 22 A HA 0.413 4.733 4.320 -0.000 0.000 0.212 22 A C 1.724 179.104 177.584 -0.340 0.000 1.760 22 A CA 0.606 52.527 52.037 -0.193 0.000 1.251 22 A CB -0.551 18.528 19.000 0.131 0.000 1.168 22 A HN 0.189 nan 8.150 nan 0.000 0.463 23 L N 1.248 122.472 121.223 0.001 0.000 2.064 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 23 L C 2.292 179.021 176.870 -0.235 0.000 1.077 23 L CA 2.666 57.544 54.840 0.064 0.000 0.766 23 L CB -0.837 41.184 42.059 -0.064 0.000 0.890 23 L HN 0.537 nan 8.230 nan 0.000 0.435 24 R N -1.162 119.019 120.500 -0.531 0.000 2.080 24 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 24 R C 2.341 178.415 176.300 -0.376 0.000 1.137 24 R CA 1.812 57.554 56.100 -0.596 0.000 0.943 24 R CB -0.389 29.473 30.300 -0.730 0.000 0.846 24 R HN 0.500 nan 8.270 nan 0.000 0.431 25 Q N -0.554 118.973 119.800 -0.455 0.000 2.443 25 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 25 Q C 0.999 176.768 176.000 -0.385 0.000 0.982 25 Q CA 1.029 56.580 55.803 -0.419 0.000 0.894 25 Q CB 0.125 28.562 28.738 -0.501 0.000 0.947 25 Q HN 0.313 nan 8.270 nan 0.000 0.480 26 F N -1.564 118.336 119.950 -0.083 0.000 2.743 26 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 26 F C 2.003 177.753 175.800 -0.083 0.000 1.131 26 F CA 0.069 58.055 58.000 -0.024 0.000 1.426 26 F CB -0.212 38.817 39.000 0.049 0.000 1.116 26 F HN -0.123 nan 8.300 nan 0.000 0.583 27 V N 0.606 120.527 119.914 0.011 0.000 2.343 27 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 27 V C 2.030 178.109 176.094 -0.026 0.000 1.051 27 V CA 2.242 64.525 62.300 -0.030 0.000 1.036 27 V CB -0.576 31.233 31.823 -0.022 0.000 0.654 27 V HN 0.278 nan 8.190 nan 0.000 0.451 28 E N -0.150 120.081 120.200 0.051 0.000 2.307 28 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 28 E C 1.757 178.459 176.600 0.170 0.000 0.975 28 E CA 0.176 56.692 56.400 0.193 0.000 0.878 28 E CB -0.713 29.091 29.700 0.173 0.000 0.845 28 E HN 0.346 nan 8.360 nan 0.000 0.488 29 L N 1.772 123.072 121.223 0.129 0.000 2.127 29 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 29 L C 2.249 179.270 176.870 0.253 0.000 1.089 29 L CA 2.031 57.002 54.840 0.218 0.000 0.757 29 L CB -0.633 41.527 42.059 0.168 0.000 0.899 29 L HN 0.324 nan 8.230 nan 0.000 0.434 30 Q N -2.620 117.245 119.800 0.110 0.000 2.541 30 Q HA -0.194 4.146 4.340 -0.000 0.000 0.215 30 Q C 1.356 177.332 176.000 -0.040 0.000 0.977 30 Q CA 1.644 57.474 55.803 0.045 0.000 0.934 30 Q CB -0.461 28.249 28.738 -0.045 0.000 0.988 30 Q HN 0.617 nan 8.270 nan 0.000 0.521 31 H N 0.770 119.926 119.070 0.144 0.000 2.486 31 H HA 0.022 4.578 4.556 -0.000 0.000 0.287 31 H C 1.544 176.915 175.328 0.072 0.000 1.010 31 H CA 1.171 57.273 56.048 0.090 0.000 1.324 31 H CB 0.500 30.302 29.762 0.067 0.000 1.446 31 H HN 0.594 nan 8.280 nan 0.000 0.537 32 E N -0.205 120.118 120.200 0.204 0.000 2.340 32 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 32 E C -0.372 176.173 176.600 -0.092 0.000 0.996 32 E CA 0.255 56.676 56.400 0.035 0.000 0.869 32 E CB 0.351 30.038 29.700 -0.021 0.000 0.835 32 E HN 0.357 nan 8.360 nan 0.000 0.493 33 Y N 0.877 121.220 120.300 0.072 0.000 2.631 33 Y HA 0.279 4.828 4.550 -0.000 0.000 0.328 33 Y C 0.128 176.044 175.900 0.028 0.000 1.118 33 Y CA -1.320 56.815 58.100 0.058 0.000 1.206 33 Y CB 1.101 39.604 38.460 0.071 0.000 1.337 33 Y HN -0.132 nan 8.280 nan 0.000 0.515 34 N N 1.213 120.039 118.700 0.210 0.000 2.801 34 N HA 0.285 5.024 4.740 -0.000 0.000 0.235 34 N C -1.590 173.914 175.510 -0.011 0.000 1.069 34 N CA -0.194 52.892 53.050 0.060 0.000 0.946 34 N CB 0.122 38.662 38.487 0.087 0.000 1.212 34 N HN 0.467 nan 8.380 nan 0.000 0.509 35 C N 2.786 122.026 119.300 -0.100 0.000 2.405 35 C HA 0.412 4.872 4.460 -0.000 0.000 0.365 35 C C -0.456 174.235 174.990 -0.498 0.000 1.233 35 C CA -0.398 58.474 59.018 -0.243 0.000 2.230 35 C CB -0.609 27.050 27.740 -0.136 0.000 2.443 35 C HN 0.561 nan 8.230 nan 0.000 0.556 36 Y N 0.975 120.956 120.300 -0.532 0.000 2.338 36 Y HA 0.529 5.078 4.550 -0.000 0.000 0.333 36 Y C -0.352 174.961 175.900 -0.978 0.000 0.968 36 Y CA -0.472 57.313 58.100 -0.525 0.000 1.123 36 Y CB 0.862 39.021 38.460 -0.501 0.000 1.165 36 Y HN 0.554 nan 8.280 nan 0.000 0.452 37 F N 2.832 122.636 119.950 -0.243 0.000 2.375 37 F HA 0.467 4.994 4.527 -0.000 0.000 0.361 37 F C -0.179 175.340 175.800 -0.469 0.000 1.117 37 F CA -0.845 56.925 58.000 -0.383 0.000 1.037 37 F CB 1.109 39.954 39.000 -0.258 0.000 1.192 37 F HN 0.398 nan 8.300 nan 0.000 0.452 38 C N 6.746 125.697 119.300 -0.582 0.000 2.319 38 C HA 0.646 5.106 4.460 -0.000 0.000 0.323 38 C C 0.080 174.755 174.990 -0.525 0.000 1.277 38 C CA -0.914 57.639 59.018 -0.775 0.000 1.517 38 C CB -0.649 26.614 27.740 -0.796 0.000 2.206 38 C HN 0.730 nan 8.230 nan 0.000 0.486 39 I N 7.059 127.321 120.570 -0.512 0.000 2.363 39 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 39 I C 0.573 176.519 176.117 -0.284 0.000 1.075 39 I CA -0.018 61.072 61.300 -0.350 0.000 1.333 39 I CB 0.978 38.795 38.000 -0.304 0.000 1.415 39 I HN 0.614 nan 8.210 nan 0.000 0.502 40 V N 3.328 123.136 119.914 -0.178 0.000 2.223 40 V HA 0.141 4.261 4.120 -0.000 0.000 0.249 40 V C 0.875 176.946 176.094 -0.038 0.000 1.233 40 V CA -0.494 61.771 62.300 -0.060 0.000 1.131 40 V CB -0.149 31.720 31.823 0.077 0.000 1.298 40 V HN 0.778 nan 8.190 nan 0.000 0.498 41 D N 2.755 123.101 120.400 -0.090 0.000 2.162 41 D HA -0.195 4.444 4.640 -0.000 0.000 0.203 41 D C 1.665 177.924 176.300 -0.069 0.000 0.967 41 D CA 1.126 55.079 54.000 -0.078 0.000 0.840 41 D CB -0.033 40.711 40.800 -0.094 0.000 0.972 41 D HN 0.621 nan 8.370 nan 0.000 0.482 42 Q N -0.437 119.309 119.800 -0.090 0.000 2.170 42 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 42 Q C 1.901 177.808 176.000 -0.156 0.000 0.976 42 Q CA 1.283 57.011 55.803 -0.124 0.000 0.858 42 Q CB -0.316 28.332 28.738 -0.149 0.000 0.907 42 Q HN 0.560 nan 8.270 nan 0.000 0.433 43 H N -0.334 118.699 119.070 -0.062 0.000 2.428 43 H HA -0.004 4.552 4.556 -0.000 0.000 0.296 43 H C 1.986 177.251 175.328 -0.105 0.000 1.062 43 H CA 1.112 57.112 56.048 -0.080 0.000 1.350 43 H CB 0.106 29.812 29.762 -0.092 0.000 1.403 43 H HN 0.308 nan 8.280 nan 0.000 0.533 44 A N 0.595 123.423 122.820 0.014 0.000 1.902 44 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 44 A C 2.035 179.601 177.584 -0.031 0.000 1.181 44 A CA 1.234 53.259 52.037 -0.020 0.000 0.623 44 A CB -0.558 18.423 19.000 -0.032 0.000 0.818 44 A HN 0.334 nan 8.150 nan 0.000 0.443 45 I N 1.234 121.775 120.570 -0.049 0.000 3.102 45 I HA -0.157 4.013 4.170 -0.000 0.000 0.278 45 I C 2.143 178.234 176.117 -0.043 0.000 1.316 45 I CA 1.731 62.993 61.300 -0.064 0.000 1.425 45 I CB -0.336 37.617 38.000 -0.079 0.000 1.073 45 I HN 0.507 nan 8.210 nan 0.000 0.503 46 T N -2.710 111.832 114.554 -0.021 0.000 3.194 46 T HA 0.225 4.574 4.350 -0.000 0.000 0.251 46 T C 0.449 175.177 174.700 0.046 0.000 1.132 46 T CA 0.403 62.513 62.100 0.017 0.000 1.028 46 T CB -0.854 68.032 68.868 0.030 0.000 0.976 46 T HN 0.094 nan 8.240 nan 0.000 0.535 47 V N -4.907 115.030 119.914 0.040 0.000 3.182 47 V HA 0.691 4.810 4.120 -0.000 0.000 0.308 47 V C -1.010 175.154 176.094 0.116 0.000 1.240 47 V CA -2.572 59.787 62.300 0.098 0.000 1.063 47 V CB 1.048 32.925 31.823 0.091 0.000 1.076 47 V HN 0.296 nan 8.190 nan 0.000 0.446 48 W N 1.750 123.055 121.300 0.009 0.000 2.322 48 W HA 0.486 5.146 4.660 -0.000 0.000 0.328 48 W C 0.147 176.669 176.519 0.004 0.000 1.395 48 W CA 0.909 58.259 57.345 0.008 0.000 1.267 48 W CB 0.612 30.078 29.460 0.009 0.000 1.259 48 W HN 0.596 nan 8.180 nan 0.000 0.560 49 Q N 3.549 123.328 119.800 -0.035 0.000 2.347 49 Q HA 0.111 4.451 4.340 -0.000 0.000 0.271 49 Q C -1.375 174.590 176.000 -0.059 0.000 1.064 49 Q CA -0.982 54.824 55.803 0.005 0.000 0.800 49 Q CB 2.015 30.721 28.738 -0.054 0.000 1.304 49 Q HN 0.506 nan 8.270 nan 0.000 0.438 50 D N 2.920 123.369 120.400 0.081 0.000 2.325 50 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 50 D C -1.550 174.769 176.300 0.031 0.000 1.196 50 D CA -1.533 52.517 54.000 0.083 0.000 0.866 50 D CB 1.240 42.139 40.800 0.164 0.000 1.101 50 D HN 0.077 nan 8.370 nan 0.000 0.476 51 P HA -0.283 nan 4.420 nan 0.000 0.217 51 P C 1.094 178.408 177.300 0.024 0.000 1.162 51 P CA 1.226 64.317 63.100 -0.014 0.000 0.901 51 P CB -0.039 31.649 31.700 -0.019 0.000 0.793 52 H N -0.330 118.736 119.070 -0.007 0.000 2.321 52 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 52 H C 1.751 177.084 175.328 0.008 0.000 1.087 52 H CA 1.588 57.639 56.048 0.004 0.000 1.319 52 H CB -0.179 29.592 29.762 0.015 0.000 1.379 52 H HN 0.035 nan 8.280 nan 0.000 0.501 53 E N 0.611 120.901 120.200 0.150 0.000 2.152 53 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 53 E C 2.460 179.056 176.600 -0.006 0.000 0.983 53 E CA 0.302 56.755 56.400 0.088 0.000 0.818 53 E CB -0.310 29.473 29.700 0.138 0.000 0.758 53 E HN 0.357 nan 8.360 nan 0.000 0.467 54 L N 1.220 122.435 121.223 -0.014 0.000 1.988 54 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 54 L C 2.524 179.353 176.870 -0.069 0.000 1.071 54 L CA 1.900 56.717 54.840 -0.038 0.000 0.744 54 L CB -0.543 41.489 42.059 -0.044 0.000 0.893 54 L HN -0.079 nan 8.230 nan 0.000 0.433 55 R N -0.975 119.471 120.500 -0.090 0.000 2.117 55 R HA -0.239 4.101 4.340 -0.000 0.000 0.243 55 R C 2.354 178.579 176.300 -0.125 0.000 1.143 55 R CA 1.772 57.809 56.100 -0.106 0.000 0.968 55 R CB -0.315 29.915 30.300 -0.116 0.000 0.863 55 R HN 0.471 nan 8.270 nan 0.000 0.444 56 Q N 0.194 119.894 119.800 -0.168 0.000 2.049 56 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 56 Q C 1.599 177.560 176.000 -0.064 0.000 0.971 56 Q CA 1.710 57.425 55.803 -0.146 0.000 0.833 56 Q CB -0.195 28.425 28.738 -0.197 0.000 0.896 56 Q HN 0.382 nan 8.270 nan 0.000 0.434 57 N N -0.086 118.584 118.700 -0.049 0.000 2.205 57 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 57 N C 1.731 177.213 175.510 -0.046 0.000 1.015 57 N CA 1.102 54.135 53.050 -0.029 0.000 0.862 57 N CB -0.109 38.361 38.487 -0.028 0.000 0.986 57 N HN 0.328 nan 8.380 nan 0.000 0.429 58 I N 1.235 121.764 120.570 -0.067 0.000 2.127 58 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 58 I C 2.331 178.400 176.117 -0.080 0.000 1.075 58 I CA 1.249 62.497 61.300 -0.087 0.000 1.334 58 I CB -0.137 37.809 38.000 -0.091 0.000 1.040 58 I HN 0.093 nan 8.210 nan 0.000 0.405 59 R N 0.158 120.623 120.500 -0.059 0.000 2.092 59 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 59 R C 2.434 178.732 176.300 -0.004 0.000 1.119 59 R CA 0.883 56.956 56.100 -0.045 0.000 0.970 59 R CB -0.262 30.014 30.300 -0.040 0.000 0.864 59 R HN 0.359 nan 8.270 nan 0.000 0.440 60 R N 0.419 120.940 120.500 0.035 0.000 2.081 60 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 60 R C 2.252 178.633 176.300 0.134 0.000 1.131 60 R CA 1.128 57.317 56.100 0.149 0.000 0.960 60 R CB -0.398 29.978 30.300 0.127 0.000 0.856 60 R HN 0.113 nan 8.270 nan 0.000 0.436 61 L N 0.574 121.810 121.223 0.023 0.000 2.093 61 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 61 L C 2.243 179.089 176.870 -0.041 0.000 1.085 61 L CA 1.678 56.511 54.840 -0.013 0.000 0.755 61 L CB -0.449 41.546 42.059 -0.108 0.000 0.904 61 L HN 0.105 nan 8.230 nan 0.000 0.435 62 A N -0.473 122.287 122.820 -0.101 0.000 1.877 62 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 62 A C 2.452 179.964 177.584 -0.120 0.000 1.186 62 A CA 1.713 53.658 52.037 -0.153 0.000 0.620 62 A CB -1.228 17.674 19.000 -0.163 0.000 0.822 62 A HN 0.514 nan 8.150 nan 0.000 0.443 63 A N -0.560 122.226 122.820 -0.057 0.000 1.978 63 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 63 A C 2.148 179.799 177.584 0.112 0.000 1.170 63 A CA 1.553 53.566 52.037 -0.040 0.000 0.636 63 A CB -0.554 18.452 19.000 0.010 0.000 0.810 63 A HN 0.484 nan 8.150 nan 0.000 0.448 64 L N -2.397 118.946 121.223 0.200 0.000 2.217 64 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 64 L C 2.399 179.311 176.870 0.070 0.000 1.107 64 L CA 0.848 55.776 54.840 0.147 0.000 0.783 64 L CB -0.314 41.789 42.059 0.073 0.000 0.919 64 L HN 0.445 nan 8.230 nan 0.000 0.442 65 Y N -0.290 119.918 120.300 -0.152 0.000 2.243 65 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 65 Y C 2.289 178.031 175.900 -0.263 0.000 1.124 65 Y CA 0.972 58.937 58.100 -0.226 0.000 1.159 65 Y CB -0.213 38.066 38.460 -0.302 0.000 1.008 65 Y HN 0.030 nan 8.280 nan 0.000 0.527 66 L N -1.310 119.773 121.223 -0.234 0.000 2.217 66 L HA -0.138 4.201 4.340 -0.000 0.000 0.211 66 L C 2.513 179.301 176.870 -0.138 0.000 1.107 66 L CA 0.865 55.452 54.840 -0.421 0.000 0.783 66 L CB -0.681 40.658 42.059 -1.200 0.000 0.919 66 L HN 0.169 nan 8.230 nan 0.000 0.442 67 A N -0.281 122.526 122.820 -0.023 0.000 1.872 67 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 67 A C 2.273 179.921 177.584 0.107 0.000 1.187 67 A CA 1.337 53.483 52.037 0.182 0.000 0.614 67 A CB -0.700 18.430 19.000 0.218 0.000 0.826 67 A HN 0.153 nan 8.150 nan 0.000 0.442 68 V N -1.109 118.814 119.914 0.015 0.000 2.759 68 V HA 0.107 4.227 4.120 -0.000 0.000 0.256 68 V C 1.872 177.981 176.094 0.026 0.000 1.080 68 V CA 1.850 64.167 62.300 0.028 0.000 1.101 68 V CB -0.136 31.675 31.823 -0.020 0.000 0.698 68 V HN 1.040 nan 8.190 nan 0.000 0.477 69 G N -1.038 107.753 108.800 -0.016 0.000 2.559 69 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.202 69 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.202 69 G C -0.011 174.846 174.900 -0.072 0.000 0.992 69 G CA -0.424 44.674 45.100 -0.004 0.000 0.764 69 G HN 0.211 nan 8.290 nan 0.000 0.525 70 I N 2.751 123.215 120.570 -0.177 0.000 2.671 70 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 70 I C 0.130 176.166 176.117 -0.136 0.000 1.148 70 I CA -0.376 60.779 61.300 -0.242 0.000 1.386 70 I CB 0.309 38.062 38.000 -0.413 0.000 1.406 70 I HN 0.113 nan 8.210 nan 0.000 0.540 71 D N 10.803 131.151 120.400 -0.087 0.000 2.338 71 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 71 D C -1.336 174.951 176.300 -0.022 0.000 1.237 71 D CA -2.064 51.928 54.000 -0.012 0.000 0.883 71 D CB 1.343 42.161 40.800 0.031 0.000 1.087 71 D HN 0.294 nan 8.370 nan 0.000 0.485 72 P HA -0.127 nan 4.420 nan 0.000 0.225 72 P C 0.936 178.240 177.300 0.007 0.000 1.148 72 P CA 0.970 64.058 63.100 -0.020 0.000 0.779 72 P CB 0.064 31.746 31.700 -0.029 0.000 0.780 73 T N -4.814 109.758 114.554 0.030 0.000 3.054 73 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 73 T C 1.973 176.688 174.700 0.025 0.000 1.092 73 T CA 0.438 62.559 62.100 0.035 0.000 1.121 73 T CB -0.150 68.752 68.868 0.056 0.000 0.912 73 T HN -0.002 nan 8.240 nan 0.000 0.489 74 Q N 1.843 121.656 119.800 0.022 0.000 2.123 74 Q HA 0.561 4.901 4.340 -0.000 0.000 0.193 74 Q C 1.182 177.166 176.000 -0.025 0.000 0.981 74 Q CA 0.889 56.702 55.803 0.017 0.000 0.833 74 Q CB -0.376 28.372 28.738 0.018 0.000 0.914 74 Q HN 0.647 nan 8.270 nan 0.000 0.484 75 A N -0.511 122.293 122.820 -0.026 0.000 2.240 75 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 75 A C -0.571 176.975 177.584 -0.064 0.000 1.121 75 A CA -0.141 51.884 52.037 -0.020 0.000 0.851 75 A CB 0.640 19.729 19.000 0.147 0.000 1.167 75 A HN 0.275 nan 8.150 nan 0.000 0.503 76 T N 0.888 115.379 114.554 -0.104 0.000 2.815 76 T HA 0.486 4.836 4.350 -0.000 0.000 0.289 76 T C -1.038 173.749 174.700 0.146 0.000 1.000 76 T CA -0.045 62.008 62.100 -0.079 0.000 0.958 76 T CB 0.610 69.294 68.868 -0.306 0.000 0.944 76 T HN 0.535 nan 8.240 nan 0.000 0.442 77 L N 6.413 127.732 121.223 0.159 0.000 2.325 77 L HA 0.874 5.214 4.340 -0.000 0.000 0.281 77 L C -1.324 175.696 176.870 0.251 0.000 1.004 77 L CA -0.520 54.420 54.840 0.167 0.000 0.823 77 L CB 0.371 42.432 42.059 0.004 0.000 1.236 77 L HN 0.629 nan 8.230 nan 0.000 0.415 78 F N 3.489 123.392 119.950 -0.077 0.000 2.741 78 F HA 0.673 5.200 4.527 -0.000 0.000 0.313 78 F C -1.553 174.192 175.800 -0.091 0.000 1.153 78 F CA -1.619 56.341 58.000 -0.066 0.000 0.931 78 F CB 0.743 39.733 39.000 -0.015 0.000 1.335 78 F HN 0.198 nan 8.300 nan 0.000 0.460 79 I N 2.609 123.118 120.570 -0.102 0.000 2.331 79 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 79 I C 1.321 177.307 176.117 -0.218 0.000 0.998 79 I CA -0.471 60.697 61.300 -0.220 0.000 1.267 79 I CB 1.668 39.609 38.000 -0.098 0.000 1.386 79 I HN 0.924 nan 8.210 nan 0.000 0.476 80 Q N 4.387 123.954 119.800 -0.388 0.000 2.029 80 Q HA -0.284 4.056 4.340 -0.000 0.000 0.209 80 Q C 2.034 177.918 176.000 -0.193 0.000 0.999 80 Q CA 3.171 58.737 55.803 -0.395 0.000 0.857 80 Q CB 0.021 28.558 28.738 -0.334 0.000 0.926 80 Q HN 0.887 nan 8.270 nan 0.000 0.415 81 S N 0.097 115.725 115.700 -0.120 0.000 2.440 81 S HA -0.193 4.276 4.470 -0.000 0.000 0.240 81 S C 1.350 175.949 174.600 -0.001 0.000 1.014 81 S CA 1.529 59.696 58.200 -0.055 0.000 0.980 81 S CB -0.381 62.785 63.200 -0.057 0.000 0.775 81 S HN 0.509 nan 8.310 nan 0.000 0.499 82 E N 0.589 120.806 120.200 0.029 0.000 2.481 82 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 82 E C -0.472 176.201 176.600 0.121 0.000 1.047 82 E CA 0.262 56.706 56.400 0.072 0.000 0.867 82 E CB 0.172 29.922 29.700 0.084 0.000 0.858 82 E HN 0.368 nan 8.360 nan 0.000 0.513 83 V N 2.520 122.535 119.914 0.168 0.000 2.289 83 V HA 0.096 4.216 4.120 -0.000 0.000 0.272 83 V C -1.860 174.367 176.094 0.222 0.000 1.026 83 V CA -1.254 61.184 62.300 0.229 0.000 0.807 83 V CB 1.302 33.373 31.823 0.414 0.000 1.044 83 V HN -0.077 nan 8.190 nan 0.000 0.443 84 P HA -0.275 nan 4.420 nan 0.000 0.216 84 P C 1.825 179.196 177.300 0.118 0.000 1.157 84 P CA 2.147 65.306 63.100 0.099 0.000 0.880 84 P CB 0.257 31.990 31.700 0.055 0.000 0.791 85 A N -0.854 122.028 122.820 0.103 0.000 2.038 85 A HA -0.342 3.978 4.320 -0.000 0.000 0.224 85 A C 1.947 179.540 177.584 0.015 0.000 1.190 85 A CA 2.425 54.479 52.037 0.029 0.000 0.668 85 A CB -1.911 17.066 19.000 -0.038 0.000 0.820 85 A HN 0.295 nan 8.150 nan 0.000 0.474 86 H N -0.742 118.334 119.070 0.009 0.000 2.353 86 H HA 0.075 4.631 4.556 -0.000 0.000 0.300 86 H C 2.469 177.787 175.328 -0.017 0.000 1.090 86 H CA 1.744 57.790 56.048 -0.003 0.000 1.327 86 H CB -0.301 29.497 29.762 0.060 0.000 1.383 86 H HN 0.553 nan 8.280 nan 0.000 0.508 87 A N 0.569 123.466 122.820 0.129 0.000 1.929 87 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 87 A C 2.146 179.772 177.584 0.071 0.000 1.176 87 A CA 1.450 53.528 52.037 0.068 0.000 0.628 87 A CB -0.314 18.709 19.000 0.039 0.000 0.816 87 A HN 0.472 nan 8.150 nan 0.000 0.444 88 Q N -0.520 119.315 119.800 0.057 0.000 2.079 88 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 88 Q C 2.417 178.456 176.000 0.066 0.000 0.974 88 Q CA 1.298 57.142 55.803 0.069 0.000 0.840 88 Q CB -0.378 28.380 28.738 0.034 0.000 0.898 88 Q HN 0.654 nan 8.270 nan 0.000 0.430 89 A N 1.302 124.113 122.820 -0.016 0.000 1.933 89 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 89 A C 2.316 179.857 177.584 -0.073 0.000 1.175 89 A CA 1.497 53.481 52.037 -0.088 0.000 0.628 89 A CB -0.725 18.155 19.000 -0.200 0.000 0.814 89 A HN 0.385 nan 8.150 nan 0.000 0.444 90 A N -1.355 121.452 122.820 -0.021 0.000 2.019 90 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 90 A C 2.040 179.661 177.584 0.061 0.000 1.164 90 A CA 1.209 53.243 52.037 -0.006 0.000 0.644 90 A CB -0.789 18.226 19.000 0.025 0.000 0.805 90 A HN 0.872 nan 8.150 nan 0.000 0.449 91 W N 0.178 121.438 121.300 -0.066 0.000 2.413 91 W HA -0.179 4.481 4.660 -0.000 0.000 0.315 91 W C 2.053 178.544 176.519 -0.047 0.000 1.186 91 W CA 1.537 58.852 57.345 -0.050 0.000 1.326 91 W CB -0.317 29.120 29.460 -0.038 0.000 1.153 91 W HN 0.313 nan 8.180 nan 0.000 0.489 92 M N 0.821 120.302 119.600 -0.199 0.000 2.143 92 M HA -0.298 4.182 4.480 -0.000 0.000 0.258 92 M C 2.015 178.161 176.300 -0.257 0.000 1.071 92 M CA 1.688 56.831 55.300 -0.262 0.000 1.088 92 M CB -0.731 31.812 32.600 -0.094 0.000 1.360 92 M HN 0.052 nan 8.290 nan 0.000 0.404 93 L N -0.960 120.132 121.223 -0.218 0.000 2.478 93 L HA -0.121 4.219 4.340 -0.000 0.000 0.223 93 L C 2.229 178.952 176.870 -0.245 0.000 1.140 93 L CA 0.676 55.397 54.840 -0.199 0.000 0.842 93 L CB -0.512 41.423 42.059 -0.207 0.000 0.953 93 L HN 0.420 nan 8.230 nan 0.000 0.452 94 Q N -0.741 118.861 119.800 -0.330 0.000 2.187 94 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 94 Q C 2.206 177.971 176.000 -0.392 0.000 0.957 94 Q CA 1.066 56.666 55.803 -0.339 0.000 0.857 94 Q CB 0.085 28.618 28.738 -0.341 0.000 0.929 94 Q HN 0.540 nan 8.270 nan 0.000 0.453 95 C N 0.583 119.574 119.300 -0.514 0.000 2.511 95 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 95 C C 1.879 176.739 174.990 -0.217 0.000 1.451 95 C CA 0.218 58.996 59.018 -0.399 0.000 1.735 95 C CB -1.203 26.254 27.740 -0.471 0.000 1.704 95 C HN 0.534 nan 8.230 nan 0.000 0.571 96 I N -3.987 116.452 120.570 -0.219 0.000 4.310 96 I HA 0.363 4.533 4.170 -0.000 0.000 0.328 96 I C 0.046 175.923 176.117 -0.400 0.000 1.406 96 I CA 0.076 61.247 61.300 -0.214 0.000 1.174 96 I CB -0.184 37.779 38.000 -0.062 0.000 1.279 96 I HN -0.037 nan 8.210 nan 0.000 0.471 97 V N 1.743 121.441 119.914 -0.361 0.000 2.612 97 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 97 V C -1.034 174.850 176.094 -0.350 0.000 1.046 97 V CA -0.285 61.778 62.300 -0.396 0.000 0.946 97 V CB 1.740 33.415 31.823 -0.246 0.000 1.003 97 V HN 0.178 nan 8.190 nan 0.000 0.459 98 Y N 5.264 125.522 120.300 -0.070 0.000 2.342 98 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 98 Y C 1.165 177.019 175.900 -0.076 0.000 1.067 98 Y CA -1.023 57.038 58.100 -0.064 0.000 1.128 98 Y CB 1.050 39.483 38.460 -0.046 0.000 1.200 98 Y HN 0.552 nan 8.280 nan 0.000 0.464 99 I N 1.634 122.258 120.570 0.089 0.000 2.236 99 I HA -0.330 3.840 4.170 -0.000 0.000 0.249 99 I C 2.337 178.450 176.117 -0.006 0.000 1.102 99 I CA 1.923 63.223 61.300 0.000 0.000 1.365 99 I CB -0.524 37.476 38.000 0.000 0.000 1.051 99 I HN 0.971 nan 8.210 nan 0.000 0.420 100 G N 0.359 109.183 108.800 0.039 0.000 2.469 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 100 G C 1.501 176.413 174.900 0.021 0.000 1.150 100 G CA 0.837 45.954 45.100 0.028 0.000 0.763 100 G HN 0.471 nan 8.290 nan 0.000 0.561 101 E N 0.072 120.293 120.200 0.035 0.000 2.077 101 E HA -0.070 4.279 4.350 -0.000 0.000 0.193 101 E C 2.598 179.165 176.600 -0.055 0.000 0.989 101 E CA 0.739 57.140 56.400 0.002 0.000 0.800 101 E CB -0.201 29.495 29.700 -0.006 0.000 0.746 101 E HN 0.438 nan 8.360 nan 0.000 0.452 102 L N 0.843 122.000 121.223 -0.110 0.000 2.044 102 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 102 L C 2.361 179.087 176.870 -0.240 0.000 1.075 102 L CA 1.173 55.886 54.840 -0.210 0.000 0.747 102 L CB -0.489 41.406 42.059 -0.275 0.000 0.903 102 L HN 0.076 nan 8.230 nan 0.000 0.435 103 E N 0.649 120.734 120.200 -0.191 0.000 2.085 103 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 103 E C 2.169 178.818 176.600 0.083 0.000 0.994 103 E CA 1.417 57.761 56.400 -0.093 0.000 0.801 103 E CB -0.206 29.502 29.700 0.014 0.000 0.743 103 E HN 0.506 nan 8.360 nan 0.000 0.453 104 R N 0.842 121.368 120.500 0.043 0.000 2.241 104 R HA -0.051 4.288 4.340 -0.000 0.000 0.224 104 R C 1.064 177.415 176.300 0.084 0.000 1.101 104 R CA 0.458 56.599 56.100 0.068 0.000 0.995 104 R CB -0.462 29.864 30.300 0.043 0.000 0.870 104 R HN 0.033 nan 8.270 nan 0.000 0.463 105 M N 3.939 123.583 119.600 0.073 0.000 2.802 105 M HA -0.030 4.450 4.480 -0.000 0.000 0.335 105 M C -0.465 175.930 176.300 0.158 0.000 1.744 105 M CA 0.684 56.045 55.300 0.102 0.000 1.363 105 M CB 0.656 33.297 32.600 0.070 0.000 1.965 105 M HN 0.198 nan 8.290 nan 0.000 0.460 106 T N 2.753 117.375 114.554 0.113 0.000 2.972 106 T HA 0.041 4.391 4.350 -0.000 0.000 0.245 106 T C 0.511 175.273 174.700 0.103 0.000 0.977 106 T CA 0.057 62.214 62.100 0.096 0.000 1.266 106 T CB -0.060 68.842 68.868 0.057 0.000 0.985 106 T HN 0.921 nan 8.240 nan 0.000 0.605 107 Q N 0.170 120.063 119.800 0.155 0.000 1.395 107 Q HA 0.078 4.418 4.340 -0.000 0.000 0.133 107 Q C 0.678 176.821 176.000 0.238 0.000 0.625 107 Q CA -0.276 55.632 55.803 0.175 0.000 0.614 107 Q CB -0.538 28.331 28.738 0.218 0.000 1.051 107 Q HN 0.568 nan 8.270 nan 0.000 0.328 108 F N 2.125 122.136 119.950 0.102 0.000 2.802 108 F HA 0.216 4.743 4.527 -0.000 0.000 0.300 108 F C 1.672 177.513 175.800 0.070 0.000 1.168 108 F CA 1.674 59.730 58.000 0.092 0.000 1.433 108 F CB -0.183 38.852 39.000 0.058 0.000 1.115 108 F HN 0.092 nan 8.300 nan 0.000 0.582 109 K N 0.869 121.249 120.400 -0.033 0.000 2.360 109 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 109 K C 1.605 178.091 176.600 -0.191 0.000 1.046 109 K CA 1.507 57.723 56.287 -0.119 0.000 0.940 109 K CB -1.973 nan 32.500 nan 0.000 0.748 109 K HN 0.593 nan 8.250 nan 0.000 0.465 110 E N 0.295 120.397 120.200 -0.164 0.000 2.533 110 E HA 0.027 4.376 4.350 -0.000 0.000 0.203 110 E C 2.044 178.511 176.600 -0.222 0.000 1.101 110 E CA 1.354 57.680 56.400 -0.122 0.000 0.894 110 E CB -1.504 28.192 29.700 -0.007 0.000 0.843 110 E HN 0.853 nan 8.360 nan 0.000 0.552 111 K N -0.736 119.404 120.400 -0.432 0.000 2.486 111 K HA 0.498 4.818 4.320 -0.000 0.000 0.194 111 K C 1.593 178.078 176.600 -0.191 0.000 1.033 111 K CA 1.275 57.315 56.287 -0.411 0.000 1.004 111 K CB -1.267 nan 32.500 nan 0.000 0.798 111 K HN 1.768 nan 8.250 nan 0.000 0.495 112 S N -1.318 114.292 115.700 -0.149 0.000 3.697 112 S HA 0.244 4.714 4.470 -0.000 0.000 0.388 112 S C 1.293 175.855 174.600 -0.063 0.000 0.941 112 S CA 1.002 59.152 58.200 -0.083 0.000 1.247 112 S CB -2.548 nan 63.200 nan 0.000 0.904 112 S HN 2.259 nan 8.310 nan 0.000 0.518 113 A N -0.156 122.625 122.820 -0.065 0.000 2.732 113 A HA 0.351 4.671 4.320 -0.000 0.000 0.291 113 A C 1.514 179.078 177.584 -0.032 0.000 1.440 113 A CA 1.759 53.771 52.037 -0.041 0.000 0.967 113 A CB -1.813 17.171 19.000 -0.027 0.000 0.946 113 A HN 3.085 nan 8.150 nan 0.000 0.580 114 G N -4.542 104.234 108.800 -0.041 0.000 2.189 114 G HA2 0.388 4.348 3.960 -0.000 0.000 0.113 114 G HA3 0.388 4.348 3.960 -0.000 0.000 0.113 114 G C 0.631 175.520 174.900 -0.018 0.000 1.038 114 G CA 1.259 46.345 45.100 -0.022 0.000 0.704 114 G HN 1.932 nan 8.290 nan 0.000 0.490 115 K N -0.851 119.531 120.400 -0.029 0.000 2.288 115 K HA 0.570 4.890 4.320 -0.000 0.000 0.201 115 K C 2.224 178.824 176.600 -0.001 0.000 1.048 115 K CA 2.454 58.731 56.287 -0.017 0.000 0.956 115 K CB -1.192 31.293 32.500 -0.026 0.000 0.746 115 K HN 2.296 nan 8.250 nan 0.000 0.461 116 E N -2.027 118.175 120.200 0.003 0.000 4.074 116 E HA -0.277 4.073 4.350 -0.000 0.000 0.282 116 E C 1.693 178.319 176.600 0.044 0.000 0.675 116 E CA 2.349 58.766 56.400 0.028 0.000 1.151 116 E CB -2.414 27.302 29.700 0.028 0.000 1.639 116 E HN 1.855 nan 8.360 nan 0.000 0.409 117 A N -0.184 122.659 122.820 0.037 0.000 2.346 117 A HA 0.636 4.956 4.320 -0.000 0.000 0.242 117 A C 1.364 178.992 177.584 0.072 0.000 1.323 117 A CA 1.044 53.113 52.037 0.053 0.000 0.940 117 A CB -1.148 17.879 19.000 0.044 0.000 0.943 117 A HN 2.005 nan 8.150 nan 0.000 0.501 118 V N -0.595 119.367 119.914 0.080 0.000 2.583 118 V HA 0.656 4.776 4.120 -0.000 0.000 0.287 118 V C 0.790 176.969 176.094 0.141 0.000 1.051 118 V CA 0.061 62.429 62.300 0.114 0.000 1.010 118 V CB 0.292 32.189 31.823 0.123 0.000 0.988 118 V HN 0.648 nan 8.190 nan 0.000 0.478 119 S N 3.042 118.829 115.700 0.146 0.000 2.576 119 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 119 S C 1.485 176.173 174.600 0.147 0.000 1.339 119 S CA 0.154 58.431 58.200 0.129 0.000 1.039 119 S CB 0.561 63.828 63.200 0.112 0.000 0.902 119 S HN 2.182 nan 8.310 nan 0.000 0.516 120 A N 2.714 125.600 122.820 0.111 0.000 1.978 120 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 120 A C 2.361 180.006 177.584 0.101 0.000 1.170 120 A CA 2.169 54.264 52.037 0.098 0.000 0.636 120 A CB -1.195 17.846 19.000 0.069 0.000 0.810 120 A HN 1.267 nan 8.150 nan 0.000 0.448 121 G N -0.203 108.661 108.800 0.107 0.000 2.469 121 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.219 121 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.219 121 G C 1.313 176.349 174.900 0.226 0.000 1.150 121 G CA 1.064 46.238 45.100 0.123 0.000 0.763 121 G HN 0.360 nan 8.290 nan 0.000 0.561 122 L N -0.058 121.321 121.223 0.259 0.000 2.261 122 L HA 0.029 4.369 4.340 -0.000 0.000 0.216 122 L C 2.581 179.669 176.870 0.363 0.000 1.114 122 L CA 1.219 56.303 54.840 0.407 0.000 0.777 122 L CB -0.672 41.611 42.059 0.374 0.000 0.910 122 L HN 0.329 nan 8.230 nan 0.000 0.440 123 L N -0.987 120.309 121.223 0.121 0.000 2.221 123 L HA -0.013 4.327 4.340 -0.000 0.000 0.202 123 L C 2.100 178.821 176.870 -0.249 0.000 1.074 123 L CA 1.482 56.178 54.840 -0.240 0.000 0.795 123 L CB -0.404 41.465 42.059 -0.318 0.000 0.960 123 L HN 0.302 nan 8.230 nan 0.000 0.458 124 T N -2.910 111.588 114.554 -0.092 0.000 3.188 124 T HA -0.010 4.340 4.350 -0.000 0.000 0.250 124 T C 1.501 176.175 174.700 -0.043 0.000 1.077 124 T CA 0.417 62.464 62.100 -0.090 0.000 0.967 124 T CB -0.812 68.048 68.868 -0.013 0.000 1.006 124 T HN 0.554 nan 8.240 nan 0.000 0.552 125 Y N 1.055 121.337 120.300 -0.031 0.000 2.314 125 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 125 Y C -1.097 174.804 175.900 0.001 0.000 1.129 125 Y CA -0.513 57.595 58.100 0.014 0.000 1.201 125 Y CB -1.840 36.700 38.460 0.133 0.000 0.999 125 Y HN 0.169 nan 8.280 nan 0.000 0.541 126 P HA -0.139 nan 4.420 nan 0.000 0.214 126 P C -1.127 176.051 177.300 -0.202 0.000 1.169 126 P CA 2.763 65.573 63.100 -0.484 0.000 0.908 126 P CB -1.150 30.165 31.700 -0.642 0.000 0.791 127 P HA -0.164 nan 4.420 nan 0.000 0.218 127 P C 1.488 178.736 177.300 -0.088 0.000 1.146 127 P CA 0.976 63.989 63.100 -0.145 0.000 0.813 127 P CB -0.372 31.244 31.700 -0.141 0.000 0.778 128 L N -1.684 119.540 121.223 0.001 0.000 2.131 128 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 128 L C 2.256 179.222 176.870 0.160 0.000 1.087 128 L CA 1.562 56.431 54.840 0.048 0.000 0.767 128 L CB -0.989 41.043 42.059 -0.046 0.000 0.917 128 L HN -0.113 nan 8.230 nan 0.000 0.441 129 M N -0.932 118.821 119.600 0.254 0.000 2.117 129 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 129 M C 2.130 178.395 176.300 -0.058 0.000 1.065 129 M CA 1.940 57.318 55.300 0.129 0.000 1.114 129 M CB -0.136 32.492 32.600 0.048 0.000 1.361 129 M HN 0.349 nan 8.290 nan 0.000 0.408 130 A N 0.365 123.112 122.820 -0.122 0.000 1.858 130 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 130 A C 2.332 179.717 177.584 -0.332 0.000 1.190 130 A CA 2.072 53.972 52.037 -0.229 0.000 0.617 130 A CB -1.379 17.477 19.000 -0.240 0.000 0.827 130 A HN 0.657 nan 8.150 nan 0.000 0.443 131 A N -0.138 122.505 122.820 -0.295 0.000 1.940 131 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 131 A C 1.760 179.074 177.584 -0.451 0.000 1.176 131 A CA 1.999 53.805 52.037 -0.384 0.000 0.631 131 A CB -0.699 18.141 19.000 -0.266 0.000 0.814 131 A HN 0.493 nan 8.150 nan 0.000 0.446 132 D N 0.132 120.369 120.400 -0.273 0.000 2.106 132 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 132 D C 1.861 177.663 176.300 -0.829 0.000 0.997 132 D CA 1.559 55.397 54.000 -0.271 0.000 0.834 132 D CB -0.311 40.511 40.800 0.038 0.000 0.956 132 D HN 0.562 nan 8.370 nan 0.000 0.448 133 I N 0.512 120.638 120.570 -0.740 0.000 2.130 133 I HA -0.209 3.961 4.170 -0.000 0.000 0.232 133 I C 2.499 178.291 176.117 -0.541 0.000 1.064 133 I CA 0.522 61.387 61.300 -0.724 0.000 1.338 133 I CB -0.450 37.311 38.000 -0.397 0.000 1.084 133 I HN -0.064 nan 8.210 nan 0.000 0.404 134 L N 0.632 121.533 121.223 -0.537 0.000 2.211 134 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 134 L C 2.543 179.077 176.870 -0.560 0.000 1.092 134 L CA 1.300 55.755 54.840 -0.640 0.000 0.767 134 L CB -0.883 40.479 42.059 -1.161 0.000 0.894 134 L HN 0.371 nan 8.230 nan 0.000 0.437 135 L N -1.388 119.439 121.223 -0.659 0.000 2.265 135 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 135 L C 1.415 177.793 176.870 -0.819 0.000 1.117 135 L CA 1.183 55.575 54.840 -0.747 0.000 0.782 135 L CB -0.197 41.223 42.059 -1.065 0.000 0.914 135 L HN 0.287 nan 8.230 nan 0.000 0.441 136 Y N -1.319 118.807 120.300 -0.290 0.000 2.607 136 Y HA 0.175 4.725 4.550 -0.000 0.000 0.266 136 Y C 0.627 176.477 175.900 -0.083 0.000 1.178 136 Y CA -0.868 57.095 58.100 -0.228 0.000 1.226 136 Y CB -0.580 37.623 38.460 -0.429 0.000 1.144 136 Y HN 0.113 nan 8.280 nan 0.000 0.528 137 N N 0.124 118.831 118.700 0.012 0.000 2.710 137 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 137 N C 0.062 175.629 175.510 0.096 0.000 1.059 137 N CA 1.143 54.233 53.050 0.067 0.000 0.720 137 N CB -0.951 37.587 38.487 0.084 0.000 0.983 137 N HN 0.427 nan 8.380 nan 0.000 0.544 138 T N -3.124 111.479 114.554 0.082 0.000 2.930 138 T HA 0.084 4.434 4.350 -0.000 0.000 0.306 138 T C 0.819 175.576 174.700 0.095 0.000 1.045 138 T CA -0.110 62.068 62.100 0.130 0.000 1.134 138 T CB 0.966 69.930 68.868 0.159 0.000 0.961 138 T HN 0.089 nan 8.240 nan 0.000 0.545 139 D N 2.302 122.775 120.400 0.122 0.000 2.290 139 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 139 D C 0.557 176.911 176.300 0.089 0.000 0.967 139 D CA 0.750 54.812 54.000 0.104 0.000 0.893 139 D CB 0.389 41.269 40.800 0.132 0.000 1.037 139 D HN 0.567 nan 8.370 nan 0.000 0.477 140 I N 1.634 122.261 120.570 0.096 0.000 2.404 140 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 140 I C -0.641 175.513 176.117 0.061 0.000 0.992 140 I CA -0.652 60.685 61.300 0.062 0.000 1.149 140 I CB 2.669 40.685 38.000 0.025 0.000 1.315 140 I HN -0.342 nan 8.210 nan 0.000 0.446 141 V N 7.886 127.834 119.914 0.057 0.000 2.350 141 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 141 V C -2.183 173.946 176.094 0.058 0.000 1.014 141 V CA -1.516 60.826 62.300 0.070 0.000 0.831 141 V CB 1.670 33.537 31.823 0.073 0.000 1.000 141 V HN 0.575 nan 8.190 nan 0.000 0.433 142 P HA 0.208 nan 4.420 nan 0.000 0.260 142 P C -0.478 176.881 177.300 0.097 0.000 1.651 142 P CA 0.212 63.373 63.100 0.102 0.000 1.139 142 P CB 0.908 32.742 31.700 0.222 0.000 1.756 143 V N 1.134 121.088 119.914 0.067 0.000 3.113 143 V HA 0.935 5.055 4.120 -0.000 0.000 0.316 143 V C 0.428 176.546 176.094 0.040 0.000 1.125 143 V CA -0.946 61.387 62.300 0.056 0.000 1.026 143 V CB 1.437 33.288 31.823 0.046 0.000 1.080 143 V HN 0.385 nan 8.190 nan 0.000 0.444 144 G N 0.166 108.983 108.800 0.029 0.000 2.563 144 G HA2 0.461 4.420 3.960 -0.000 0.000 0.283 144 G HA3 0.461 4.420 3.960 -0.000 0.000 0.283 144 G C 0.232 175.136 174.900 0.007 0.000 1.309 144 G CA 0.187 45.298 45.100 0.018 0.000 1.022 144 G HN 0.926 nan 8.290 nan 0.000 0.501 145 E N 0.357 120.559 120.200 0.003 0.000 2.077 145 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 145 E C 2.035 178.626 176.600 -0.015 0.000 0.989 145 E CA 1.587 57.986 56.400 -0.001 0.000 0.800 145 E CB -0.105 29.596 29.700 0.001 0.000 0.746 145 E HN 0.635 nan 8.360 nan 0.000 0.452 146 D N 0.681 121.068 120.400 -0.022 0.000 2.218 146 D HA -0.192 4.448 4.640 -0.000 0.000 0.204 146 D C 1.386 177.628 176.300 -0.096 0.000 0.976 146 D CA 0.858 54.830 54.000 -0.046 0.000 0.853 146 D CB -0.161 40.617 40.800 -0.037 0.000 0.939 146 D HN 0.150 nan 8.370 nan 0.000 0.481 147 Q N -0.116 119.640 119.800 -0.073 0.000 2.356 147 Q HA 0.069 4.409 4.340 -0.000 0.000 0.205 147 Q C 1.737 177.708 176.000 -0.048 0.000 0.901 147 Q CA 0.098 55.841 55.803 -0.100 0.000 0.938 147 Q CB 0.444 29.169 28.738 -0.022 0.000 1.081 147 Q HN 0.204 nan 8.270 nan 0.000 0.517 148 K N 1.919 122.304 120.400 -0.026 0.000 2.044 148 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 148 K C 1.919 178.529 176.600 0.016 0.000 1.049 148 K CA 1.735 58.024 56.287 0.003 0.000 0.927 148 K CB -0.127 32.375 32.500 0.004 0.000 0.713 148 K HN 0.160 nan 8.250 nan 0.000 0.443 149 Q N -0.938 118.859 119.800 -0.005 0.000 2.197 149 Q HA -0.236 4.104 4.340 -0.000 0.000 0.207 149 Q C 1.428 177.503 176.000 0.125 0.000 0.984 149 Q CA 1.703 57.526 55.803 0.033 0.000 0.869 149 Q CB -0.116 28.629 28.738 0.012 0.000 0.906 149 Q HN 0.507 nan 8.270 nan 0.000 0.426 150 H N -0.381 118.692 119.070 0.004 0.000 2.462 150 H HA -0.027 4.529 4.556 -0.000 0.000 0.292 150 H C 1.780 177.094 175.328 -0.024 0.000 1.049 150 H CA 0.892 56.934 56.048 -0.010 0.000 1.334 150 H CB 0.200 29.976 29.762 0.023 0.000 1.404 150 H HN 0.282 nan 8.280 nan 0.000 0.544 151 I N 0.661 121.298 120.570 0.112 0.000 2.286 151 I HA -0.136 4.033 4.170 -0.000 0.000 0.245 151 I C 2.052 178.181 176.117 0.020 0.000 1.104 151 I CA 0.733 62.060 61.300 0.045 0.000 1.397 151 I CB -0.685 37.337 38.000 0.037 0.000 1.072 151 I HN 0.188 nan 8.210 nan 0.000 0.417 152 E N 0.915 121.133 120.200 0.030 0.000 2.065 152 E HA -0.273 4.077 4.350 -0.000 0.000 0.201 152 E C 2.241 178.842 176.600 0.002 0.000 1.016 152 E CA 1.251 57.662 56.400 0.018 0.000 0.818 152 E CB -0.793 28.922 29.700 0.025 0.000 0.749 152 E HN 0.331 nan 8.360 nan 0.000 0.453 153 L N 1.243 122.466 121.223 -0.000 0.000 2.042 153 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 153 L C 2.610 179.439 176.870 -0.067 0.000 1.076 153 L CA 2.535 57.354 54.840 -0.036 0.000 0.749 153 L CB -0.976 41.050 42.059 -0.056 0.000 0.893 153 L HN 0.275 nan 8.230 nan 0.000 0.432 154 T N -2.213 112.297 114.554 -0.074 0.000 2.915 154 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 154 T C 2.020 176.660 174.700 -0.100 0.000 1.071 154 T CA 1.185 63.213 62.100 -0.120 0.000 1.132 154 T CB -0.229 68.556 68.868 -0.138 0.000 0.878 154 T HN 0.438 nan 8.240 nan 0.000 0.479 155 R N 0.780 121.249 120.500 -0.052 0.000 2.062 155 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 155 R C 2.380 178.674 176.300 -0.010 0.000 1.136 155 R CA 1.788 57.874 56.100 -0.024 0.000 0.948 155 R CB -0.405 29.893 30.300 -0.004 0.000 0.845 155 R HN 0.400 nan 8.270 nan 0.000 0.430 156 D N 0.919 121.311 120.400 -0.013 0.000 2.133 156 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 156 D C 1.949 178.245 176.300 -0.007 0.000 0.997 156 D CA 1.114 55.111 54.000 -0.005 0.000 0.840 156 D CB -0.201 40.592 40.800 -0.012 0.000 0.947 156 D HN 0.176 nan 8.370 nan 0.000 0.452 157 L N 0.276 121.475 121.223 -0.041 0.000 2.093 157 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 157 L C 2.430 179.330 176.870 0.051 0.000 1.085 157 L CA 0.978 55.795 54.840 -0.039 0.000 0.755 157 L CB -0.318 41.671 42.059 -0.117 0.000 0.904 157 L HN 0.005 nan 8.230 nan 0.000 0.435 158 A N -0.218 122.616 122.820 0.024 0.000 1.897 158 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 158 A C 2.147 179.878 177.584 0.245 0.000 1.181 158 A CA 1.649 53.779 52.037 0.155 0.000 0.620 158 A CB -0.370 18.657 19.000 0.044 0.000 0.821 158 A HN 0.350 nan 8.150 nan 0.000 0.443 159 E N 0.297 120.577 120.200 0.134 0.000 2.031 159 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 159 E C 2.181 178.855 176.600 0.123 0.000 0.994 159 E CA 1.707 58.175 56.400 0.113 0.000 0.800 159 E CB -0.342 29.396 29.700 0.065 0.000 0.752 159 E HN 0.522 nan 8.360 nan 0.000 0.447 160 R N -1.053 119.511 120.500 0.107 0.000 2.091 160 R HA -0.167 4.172 4.340 -0.000 0.000 0.238 160 R C 2.387 178.776 176.300 0.148 0.000 1.136 160 R CA 1.643 57.795 56.100 0.086 0.000 0.959 160 R CB -0.559 29.763 30.300 0.037 0.000 0.856 160 R HN 0.349 nan 8.270 nan 0.000 0.437 161 F N 1.424 121.443 119.950 0.115 0.000 2.206 161 F HA -0.122 4.404 4.527 -0.000 0.000 0.298 161 F C 1.903 177.810 175.800 0.178 0.000 1.090 161 F CA 1.258 59.383 58.000 0.208 0.000 1.323 161 F CB -0.133 39.020 39.000 0.255 0.000 1.028 161 F HN 0.066 nan 8.300 nan 0.000 0.492 162 N N 1.048 119.959 118.700 0.351 0.000 2.084 162 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 162 N C 1.741 177.275 175.510 0.040 0.000 1.030 162 N CA 1.629 54.790 53.050 0.184 0.000 0.849 162 N CB -0.402 38.173 38.487 0.147 0.000 1.012 162 N HN 0.371 nan 8.380 nan 0.000 0.423 163 K N 0.829 121.241 120.400 0.019 0.000 2.032 163 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 163 K C 2.187 178.702 176.600 -0.141 0.000 1.048 163 K CA 0.941 57.201 56.287 -0.045 0.000 0.927 163 K CB -0.084 32.398 32.500 -0.030 0.000 0.712 163 K HN 0.183 nan 8.250 nan 0.000 0.441 164 R N -0.102 120.265 120.500 -0.221 0.000 2.066 164 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 164 R C 1.858 177.734 176.300 -0.706 0.000 1.131 164 R CA 1.633 57.429 56.100 -0.506 0.000 0.955 164 R CB -0.170 29.711 30.300 -0.698 0.000 0.851 164 R HN 0.331 nan 8.270 nan 0.000 0.432 165 Y N -1.112 118.936 120.300 -0.420 0.000 2.444 165 Y HA 0.367 4.917 4.550 -0.000 0.000 0.249 165 Y C 0.993 176.758 175.900 -0.226 0.000 1.134 165 Y CA 0.258 58.123 58.100 -0.392 0.000 1.261 165 Y CB 1.075 39.129 38.460 -0.677 0.000 1.143 165 Y HN 0.244 nan 8.280 nan 0.000 0.523 166 G N 0.601 109.377 108.800 -0.040 0.000 2.381 166 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.672 166 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.672 166 G C -1.474 173.438 174.900 0.019 0.000 1.324 166 G CA -1.284 43.810 45.100 -0.011 0.000 0.975 166 G HN -0.004 nan 8.290 nan 0.000 0.593 167 E N -0.386 119.816 120.200 0.003 0.000 2.159 167 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 167 E C 0.992 177.563 176.600 -0.048 0.000 1.138 167 E CA 0.218 56.617 56.400 -0.000 0.000 0.915 167 E CB 0.464 30.164 29.700 0.001 0.000 1.028 167 E HN 0.512 nan 8.360 nan 0.000 0.423 168 L N 4.059 125.210 121.223 -0.120 0.000 2.746 168 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 168 L C -0.358 176.289 176.870 -0.371 0.000 1.034 168 L CA -0.146 54.498 54.840 -0.326 0.000 0.922 168 L CB 0.359 42.075 42.059 -0.572 0.000 1.496 168 L HN 0.413 nan 8.230 nan 0.000 0.498 169 F N 0.200 120.141 119.950 -0.015 0.000 2.408 169 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 169 F C 0.499 176.283 175.800 -0.027 0.000 1.082 169 F CA -0.829 57.130 58.000 -0.067 0.000 1.032 169 F CB 1.086 40.015 39.000 -0.118 0.000 1.259 169 F HN -0.302 nan 8.300 nan 0.000 0.503 170 T N 2.995 117.672 114.554 0.205 0.000 2.758 170 T HA 0.409 4.758 4.350 -0.000 0.000 0.285 170 T C -0.230 174.519 174.700 0.081 0.000 0.981 170 T CA -0.360 61.806 62.100 0.110 0.000 0.965 170 T CB 0.570 69.489 68.868 0.085 0.000 0.927 170 T HN 0.116 nan 8.240 nan 0.000 0.448 171 I N 7.562 128.174 120.570 0.070 0.000 2.578 171 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 171 I C -1.300 174.835 176.117 0.030 0.000 1.126 171 I CA -2.224 59.103 61.300 0.044 0.000 1.380 171 I CB -0.152 37.875 38.000 0.046 0.000 1.408 171 I HN 0.421 nan 8.210 nan 0.000 0.532 172 P HA 0.140 nan 4.420 nan 0.000 0.273 172 P C -0.723 176.590 177.300 0.021 0.000 1.250 172 P CA -0.483 62.624 63.100 0.011 0.000 0.793 172 P CB 0.988 32.675 31.700 -0.022 0.000 1.011 173 E N -0.385 119.834 120.200 0.032 0.000 2.275 173 E HA 0.536 4.886 4.350 -0.000 0.000 0.270 173 E C -1.287 175.334 176.600 0.035 0.000 0.882 173 E CA -1.012 55.409 56.400 0.034 0.000 0.758 173 E CB 1.436 31.162 29.700 0.043 0.000 1.195 173 E HN 0.443 nan 8.360 nan 0.000 0.419 174 A N 5.732 128.571 122.820 0.031 0.000 2.527 174 A HA 0.274 4.594 4.320 -0.000 0.000 0.313 174 A C 0.646 178.248 177.584 0.031 0.000 1.410 174 A CA -0.430 51.627 52.037 0.033 0.000 1.060 174 A CB 0.093 19.111 19.000 0.030 0.000 1.137 174 A HN 0.676 nan 8.150 nan 0.000 0.542 175 R N 0.632 121.152 120.500 0.032 0.000 2.951 175 R HA 0.399 4.739 4.340 -0.000 0.000 0.141 175 R C -0.434 175.880 176.300 0.024 0.000 0.691 175 R CA 0.343 56.459 56.100 0.026 0.000 1.548 175 R CB 0.026 30.337 30.300 0.018 0.000 0.559 175 R HN 0.690 nan 8.270 nan 0.000 0.572 176 I N -1.009 119.571 120.570 0.017 0.000 2.836 176 I HA 0.200 4.370 4.170 -0.000 0.000 0.298 176 I C -2.502 173.611 176.117 -0.006 0.000 1.600 176 I CA -1.562 59.745 61.300 0.012 0.000 0.972 176 I CB 2.003 40.008 38.000 0.009 0.000 1.385 176 I HN 0.411 nan 8.210 nan 0.000 0.520 177 P HA 0.402 nan 4.420 nan 0.000 0.297 177 P C -1.465 175.806 177.300 -0.048 0.000 1.303 177 P CA -0.559 62.511 63.100 -0.051 0.000 0.753 177 P CB 0.360 32.032 31.700 -0.046 0.000 1.281 178 K N 0.181 120.541 120.400 -0.067 0.000 2.294 178 K HA 0.192 4.512 4.320 -0.000 0.000 0.288 178 K C -0.834 175.749 176.600 -0.029 0.000 1.072 178 K CA 0.033 56.291 56.287 -0.049 0.000 0.960 178 K CB -1.074 31.388 32.500 -0.063 0.000 1.043 178 K HN 0.091 nan 8.250 nan 0.000 0.455 179 V N 3.092 122.997 119.914 -0.016 0.000 2.539 179 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 179 V C 1.575 177.669 176.094 -0.000 0.000 1.019 179 V CA 1.693 63.991 62.300 -0.004 0.000 1.160 179 V CB -0.004 31.819 31.823 0.001 0.000 0.901 179 V HN 1.056 nan 8.190 nan 0.000 0.481 180 G N 4.224 113.031 108.800 0.011 0.000 2.796 180 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.198 180 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.198 180 G C 0.748 175.668 174.900 0.034 0.000 1.062 180 G CA -0.075 45.039 45.100 0.023 0.000 0.752 180 G HN 1.429 nan 8.290 nan 0.000 0.487 181 A N 1.345 124.174 122.820 0.016 0.000 2.711 181 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 181 A C 0.861 178.461 177.584 0.027 0.000 1.607 181 A CA 0.278 52.326 52.037 0.019 0.000 1.370 181 A CB -0.411 18.583 19.000 -0.010 0.000 0.934 181 A HN 0.201 nan 8.150 nan 0.000 0.628 182 R N 1.323 121.848 120.500 0.041 0.000 2.205 182 R HA 0.255 4.595 4.340 -0.000 0.000 0.342 182 R C -0.549 175.780 176.300 0.047 0.000 1.058 182 R CA -0.430 55.693 56.100 0.038 0.000 0.904 182 R CB 0.395 30.716 30.300 0.037 0.000 1.089 182 R HN 0.318 nan 8.270 nan 0.000 0.471 183 I N 5.480 126.077 120.570 0.044 0.000 2.301 183 I HA 0.148 4.317 4.170 -0.000 0.000 0.292 183 I C 0.790 176.932 176.117 0.042 0.000 1.046 183 I CA -0.560 60.770 61.300 0.050 0.000 1.282 183 I CB 0.457 38.491 38.000 0.057 0.000 1.409 183 I HN 0.236 nan 8.210 nan 0.000 0.484 184 M N 3.838 123.458 119.600 0.033 0.000 2.114 184 M HA 0.161 4.641 4.480 -0.000 0.000 0.293 184 M C 1.034 177.353 176.300 0.031 0.000 1.201 184 M CA -0.148 55.167 55.300 0.025 0.000 1.107 184 M CB 0.200 32.804 32.600 0.007 0.000 1.405 184 M HN 0.675 nan 8.290 nan 0.000 0.486 185 S N 0.142 115.860 115.700 0.030 0.000 2.600 185 S HA 0.323 4.793 4.470 -0.000 0.000 0.265 185 S C 0.880 175.488 174.600 0.013 0.000 1.325 185 S CA -0.566 57.657 58.200 0.038 0.000 1.002 185 S CB 0.359 63.584 63.200 0.042 0.000 0.921 185 S HN 0.571 nan 8.310 nan 0.000 0.554 186 L N 1.479 122.703 121.223 0.002 0.000 2.509 186 L HA 0.095 4.435 4.340 -0.000 0.000 0.222 186 L C 1.894 178.748 176.870 -0.028 0.000 1.123 186 L CA 0.223 55.052 54.840 -0.019 0.000 0.856 186 L CB -0.337 41.703 42.059 -0.031 0.000 0.985 186 L HN 0.796 nan 8.230 nan 0.000 0.456 187 V N -5.149 114.751 119.914 -0.024 0.000 3.523 187 V HA 0.200 4.320 4.120 -0.000 0.000 0.255 187 V C 0.094 176.178 176.094 -0.018 0.000 1.226 187 V CA 0.150 62.435 62.300 -0.025 0.000 1.092 187 V CB 0.242 32.048 31.823 -0.028 0.000 0.817 187 V HN 0.222 nan 8.190 nan 0.000 0.458 188 D N 1.706 122.100 120.400 -0.010 0.000 2.346 188 D HA 0.381 5.021 4.640 -0.000 0.000 0.255 188 D C -1.895 174.400 176.300 -0.010 0.000 1.276 188 D CA -1.889 52.106 54.000 -0.009 0.000 0.941 188 D CB 1.978 42.778 40.800 -0.001 0.000 1.199 188 D HN 0.123 nan 8.370 nan 0.000 0.537 189 P HA -0.108 nan 4.420 nan 0.000 0.236 189 P C 0.876 178.162 177.300 -0.023 0.000 1.172 189 P CA 0.879 63.962 63.100 -0.028 0.000 0.759 189 P CB 0.159 31.830 31.700 -0.048 0.000 0.843 190 T N -4.458 110.087 114.554 -0.015 0.000 3.034 190 T HA 0.114 4.464 4.350 -0.000 0.000 0.248 190 T C 0.960 175.659 174.700 -0.001 0.000 1.040 190 T CA -0.028 62.065 62.100 -0.011 0.000 1.107 190 T CB -0.091 68.771 68.868 -0.010 0.000 0.932 190 T HN -0.013 nan 8.240 nan 0.000 0.474 191 K N 1.689 122.091 120.400 0.003 0.000 2.202 191 K HA 0.267 4.587 4.320 -0.000 0.000 0.264 191 K C -0.131 176.479 176.600 0.017 0.000 1.010 191 K CA -0.554 55.740 56.287 0.011 0.000 0.940 191 K CB 0.690 33.199 32.500 0.016 0.000 0.983 191 K HN 0.122 nan 8.250 nan 0.000 0.475 192 K N 3.513 123.925 120.400 0.020 0.000 2.144 192 K HA 0.108 4.428 4.320 -0.000 0.000 0.270 192 K C -0.153 176.469 176.600 0.037 0.000 1.005 192 K CA -0.463 55.839 56.287 0.025 0.000 0.932 192 K CB 0.937 33.449 32.500 0.020 0.000 1.021 192 K HN 0.632 nan 8.250 nan 0.000 0.462 193 M N 2.779 122.406 119.600 0.046 0.000 2.246 193 M HA 0.011 4.491 4.480 -0.000 0.000 0.350 193 M C -0.799 175.527 176.300 0.043 0.000 1.406 193 M CA 0.835 56.176 55.300 0.069 0.000 1.089 193 M CB 0.531 33.179 32.600 0.081 0.000 1.782 193 M HN 0.496 nan 8.290 nan 0.000 0.457 194 S N 2.775 118.496 115.700 0.035 0.000 2.546 194 S HA 0.385 4.855 4.470 -0.000 0.000 0.272 194 S C 0.235 174.700 174.600 -0.226 0.000 1.140 194 S CA -0.928 57.238 58.200 -0.056 0.000 0.920 194 S CB 1.453 64.635 63.200 -0.029 0.000 1.083 194 S HN 0.834 nan 8.310 nan 0.000 0.476 195 K N 1.865 122.057 120.400 -0.345 0.000 2.127 195 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 195 K C 1.421 177.731 176.600 -0.483 0.000 1.047 195 K CA 2.058 57.980 56.287 -0.608 0.000 0.927 195 K CB -0.726 31.576 32.500 -0.330 0.000 0.716 195 K HN 0.538 nan 8.250 nan 0.000 0.450 196 S N 0.611 116.187 115.700 -0.207 0.000 2.743 196 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 196 S C 0.020 174.623 174.600 0.006 0.000 0.950 196 S CA -0.638 57.514 58.200 -0.080 0.000 0.976 196 S CB -0.409 62.764 63.200 -0.045 0.000 0.779 196 S HN 0.181 nan 8.310 nan 0.000 0.487 197 D N 3.231 123.673 120.400 0.070 0.000 2.351 197 D HA 0.138 4.778 4.640 -0.000 0.000 0.251 197 D C -1.239 175.169 176.300 0.179 0.000 1.137 197 D CA -1.699 52.394 54.000 0.154 0.000 0.879 197 D CB 1.605 42.554 40.800 0.249 0.000 1.181 197 D HN 0.081 nan 8.370 nan 0.000 0.448 198 P HA -0.104 nan 4.420 nan 0.000 0.228 198 P C -0.081 177.258 177.300 0.064 0.000 1.151 198 P CA 0.532 63.677 63.100 0.074 0.000 0.770 198 P CB 0.206 31.931 31.700 0.042 0.000 0.786 199 N N 0.395 119.133 118.700 0.064 0.000 2.511 199 N HA 0.218 4.958 4.740 -0.000 0.000 0.249 199 N C -1.962 173.502 175.510 -0.076 0.000 0.971 199 N CA -2.174 50.876 53.050 -0.001 0.000 0.938 199 N CB 1.541 40.022 38.487 -0.011 0.000 1.131 199 N HN -0.219 nan 8.380 nan 0.000 0.505 200 P HA -0.144 nan 4.420 nan 0.000 0.222 200 P C 0.725 177.663 177.300 -0.603 0.000 1.147 200 P CA 0.898 63.713 63.100 -0.474 0.000 0.790 200 P CB 0.276 31.845 31.700 -0.219 0.000 0.780 201 K N -0.491 119.724 120.400 -0.307 0.000 2.362 201 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 201 K C 1.887 178.351 176.600 -0.226 0.000 1.046 201 K CA 1.060 57.210 56.287 -0.229 0.000 0.952 201 K CB -0.787 31.638 32.500 -0.126 0.000 0.753 201 K HN 0.115 nan 8.250 nan 0.000 0.466 202 A N 1.005 123.683 122.820 -0.237 0.000 1.968 202 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 202 A C 0.887 178.456 177.584 -0.026 0.000 1.169 202 A CA 0.876 52.861 52.037 -0.086 0.000 0.638 202 A CB -0.335 18.689 19.000 0.039 0.000 0.812 202 A HN 0.352 nan 8.150 nan 0.000 0.446 203 Y N -3.355 116.938 120.300 -0.012 0.000 2.633 203 Y HA 0.800 5.350 4.550 -0.000 0.000 0.339 203 Y C -0.766 175.121 175.900 -0.021 0.000 1.045 203 Y CA -2.267 55.826 58.100 -0.013 0.000 1.098 203 Y CB 0.899 39.354 38.460 -0.009 0.000 1.296 203 Y HN -0.085 nan 8.280 nan 0.000 0.494 204 I N 1.816 122.496 120.570 0.183 0.000 2.436 204 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 204 I C -0.619 175.577 176.117 0.133 0.000 1.010 204 I CA -0.624 60.729 61.300 0.088 0.000 1.098 204 I CB 2.372 40.380 38.000 0.012 0.000 1.266 204 I HN 0.753 nan 8.210 nan 0.000 0.434 205 T N 5.796 120.417 114.554 0.111 0.000 2.934 205 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 205 T C 1.332 176.001 174.700 -0.050 0.000 1.005 205 T CA -0.596 61.532 62.100 0.047 0.000 1.041 205 T CB 1.425 70.332 68.868 0.065 0.000 1.042 205 T HN 0.416 nan 8.240 nan 0.000 0.505 206 L N 1.452 122.609 121.223 -0.109 0.000 2.549 206 L HA 0.097 4.437 4.340 -0.000 0.000 0.229 206 L C 1.345 178.102 176.870 -0.189 0.000 1.158 206 L CA 1.017 55.747 54.840 -0.183 0.000 0.842 206 L CB -0.326 41.596 42.059 -0.228 0.000 0.952 206 L HN 0.539 nan 8.230 nan 0.000 0.452 207 L N -1.614 119.514 121.223 -0.159 0.000 2.858 207 L HA 0.191 4.531 4.340 -0.000 0.000 0.251 207 L C -0.172 176.667 176.870 -0.053 0.000 1.149 207 L CA -0.315 54.436 54.840 -0.147 0.000 0.955 207 L CB 0.196 42.127 42.059 -0.214 0.000 1.289 207 L HN 0.023 nan 8.230 nan 0.000 0.542 208 D N 2.196 122.572 120.400 -0.040 0.000 2.458 208 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 208 D C 0.034 176.324 176.300 -0.017 0.000 1.146 208 D CA 0.314 54.304 54.000 -0.017 0.000 0.877 208 D CB 0.807 41.597 40.800 -0.017 0.000 1.176 208 D HN 0.254 nan 8.370 nan 0.000 0.461 209 D N 0.527 120.926 120.400 -0.003 0.000 2.339 209 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 209 D C 1.075 177.367 176.300 -0.013 0.000 1.115 209 D CA -0.672 53.329 54.000 0.002 0.000 0.917 209 D CB 0.986 41.794 40.800 0.014 0.000 1.192 209 D HN 0.212 nan 8.370 nan 0.000 0.428 210 A N 2.510 125.322 122.820 -0.013 0.000 1.909 210 A HA -0.396 3.924 4.320 -0.000 0.000 0.221 210 A C 2.026 179.594 177.584 -0.026 0.000 1.223 210 A CA 2.479 54.502 52.037 -0.023 0.000 0.658 210 A CB -1.047 17.943 19.000 -0.017 0.000 0.831 210 A HN 0.800 nan 8.150 nan 0.000 0.462 211 K N -1.464 118.924 120.400 -0.019 0.000 2.026 211 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 211 K C 2.022 178.606 176.600 -0.027 0.000 1.048 211 K CA 1.979 58.253 56.287 -0.021 0.000 0.929 211 K CB -0.458 32.034 32.500 -0.014 0.000 0.713 211 K HN 0.478 nan 8.250 nan 0.000 0.439 212 T N 1.805 116.343 114.554 -0.027 0.000 2.777 212 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 212 T C 1.901 176.573 174.700 -0.047 0.000 1.040 212 T CA 1.411 63.489 62.100 -0.036 0.000 1.141 212 T CB -0.133 68.716 68.868 -0.031 0.000 0.868 212 T HN 0.210 nan 8.240 nan 0.000 0.444 213 I N 0.798 121.340 120.570 -0.046 0.000 2.226 213 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 213 I C 2.708 178.788 176.117 -0.062 0.000 1.100 213 I CA 1.412 62.678 61.300 -0.057 0.000 1.374 213 I CB -0.332 37.633 38.000 -0.058 0.000 1.057 213 I HN 0.303 nan 8.210 nan 0.000 0.413 214 E N 1.054 121.222 120.200 -0.054 0.000 2.077 214 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 214 E C 2.267 178.839 176.600 -0.047 0.000 0.989 214 E CA 1.141 57.509 56.400 -0.052 0.000 0.800 214 E CB 0.052 29.728 29.700 -0.041 0.000 0.746 214 E HN 0.207 nan 8.360 nan 0.000 0.452 215 K N 0.726 121.100 120.400 -0.043 0.000 2.097 215 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 215 K C 1.839 178.410 176.600 -0.049 0.000 1.050 215 K CA 1.279 57.542 56.287 -0.041 0.000 0.938 215 K CB 0.072 32.549 32.500 -0.039 0.000 0.718 215 K HN -0.014 nan 8.250 nan 0.000 0.442 216 K N 0.384 120.747 120.400 -0.061 0.000 2.031 216 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 216 K C 2.083 178.646 176.600 -0.062 0.000 1.049 216 K CA 0.944 57.188 56.287 -0.071 0.000 0.939 216 K CB -0.022 32.424 32.500 -0.089 0.000 0.717 216 K HN 0.092 nan 8.250 nan 0.000 0.438 217 I N 1.975 122.507 120.570 -0.064 0.000 2.361 217 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 217 I C 1.789 177.878 176.117 -0.047 0.000 1.133 217 I CA 1.533 62.793 61.300 -0.066 0.000 1.413 217 I CB -0.740 37.202 38.000 -0.097 0.000 1.073 217 I HN 0.170 nan 8.210 nan 0.000 0.424 218 K N 0.118 120.495 120.400 -0.038 0.000 2.217 218 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 218 K C 2.219 178.813 176.600 -0.011 0.000 1.051 218 K CA 0.903 57.181 56.287 -0.016 0.000 0.952 218 K CB -0.005 32.487 32.500 -0.013 0.000 0.736 218 K HN 0.161 nan 8.250 nan 0.000 0.453 219 S N 1.069 116.754 115.700 -0.025 0.000 2.414 219 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 219 S C 0.790 175.374 174.600 -0.028 0.000 1.022 219 S CA 0.168 58.353 58.200 -0.026 0.000 0.958 219 S CB -0.056 63.120 63.200 -0.039 0.000 0.797 219 S HN 0.409 nan 8.310 nan 0.000 0.493 220 A N 2.475 125.275 122.820 -0.034 0.000 2.615 220 A HA 0.126 4.446 4.320 -0.000 0.000 0.240 220 A C 0.585 178.146 177.584 -0.039 0.000 1.003 220 A CA 0.131 52.147 52.037 -0.036 0.000 0.778 220 A CB -0.395 18.586 19.000 -0.032 0.000 0.907 220 A HN 0.556 nan 8.150 nan 0.000 0.507 221 V N 2.225 122.112 119.914 -0.045 0.000 2.614 221 V HA 0.711 4.831 4.120 -0.000 0.000 0.291 221 V C 0.462 176.499 176.094 -0.096 0.000 1.049 221 V CA 0.276 62.544 62.300 -0.054 0.000 1.038 221 V CB 0.419 32.216 31.823 -0.043 0.000 0.980 221 V HN 1.409 nan 8.190 nan 0.000 0.481 222 T N 1.554 116.036 114.554 -0.120 0.000 2.604 222 T HA 0.699 5.049 4.350 -0.000 0.000 0.267 222 T C -0.497 174.126 174.700 -0.128 0.000 0.923 222 T CA -0.095 61.863 62.100 -0.237 0.000 1.077 222 T CB 1.551 70.112 68.868 -0.511 0.000 1.392 222 T HN 0.886 nan 8.240 nan 0.000 0.531 223 D N -0.500 119.837 120.400 -0.105 0.000 2.624 223 D HA 0.570 5.209 4.640 -0.000 0.000 0.257 223 D C 0.513 176.890 176.300 0.129 0.000 1.167 223 D CA -0.825 53.186 54.000 0.017 0.000 1.086 223 D CB 0.431 41.236 40.800 0.008 0.000 1.210 223 D HN 0.350 nan 8.370 nan 0.000 0.631 224 S N -1.694 114.064 115.700 0.097 0.000 2.540 224 S HA 0.018 4.488 4.470 -0.000 0.000 0.218 224 S C 1.289 175.937 174.600 0.080 0.000 0.977 224 S CA -0.277 57.977 58.200 0.090 0.000 0.918 224 S CB -0.156 63.071 63.200 0.045 0.000 0.806 224 S HN 0.547 nan 8.310 nan 0.000 0.496 225 E N 1.666 121.926 120.200 0.100 0.000 2.072 225 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 225 E C 1.426 178.034 176.600 0.013 0.000 0.985 225 E CA 0.919 57.355 56.400 0.060 0.000 0.801 225 E CB -0.198 29.542 29.700 0.067 0.000 0.750 225 E HN 0.513 nan 8.360 nan 0.000 0.452 226 G N 0.910 109.728 108.800 0.030 0.000 2.143 226 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 226 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 226 G C 0.274 174.854 174.900 -0.533 0.000 0.981 226 G CA 0.744 45.565 45.100 -0.464 0.000 0.665 226 G HN 0.532 nan 8.290 nan 0.000 0.528 227 T N -1.301 113.185 114.554 -0.114 0.000 2.824 227 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 227 T C 0.466 175.232 174.700 0.110 0.000 0.993 227 T CA -1.053 61.018 62.100 -0.048 0.000 0.967 227 T CB 1.421 70.277 68.868 -0.019 0.000 0.960 227 T HN 0.497 nan 8.240 nan 0.000 0.441 228 I N 3.693 124.295 120.570 0.052 0.000 2.668 228 I HA 0.171 4.341 4.170 -0.000 0.000 0.309 228 I C 0.824 176.916 176.117 -0.043 0.000 1.195 228 I CA 0.426 61.689 61.300 -0.061 0.000 1.919 228 I CB -1.340 36.519 38.000 -0.235 0.000 1.551 228 I HN 0.645 nan 8.210 nan 0.000 0.908 229 R N 4.349 124.843 120.500 -0.010 0.000 2.513 229 R HA 0.266 4.606 4.340 -0.000 0.000 0.301 229 R C -1.130 175.194 176.300 0.040 0.000 0.968 229 R CA -0.766 55.349 56.100 0.025 0.000 0.872 229 R CB 1.771 32.089 30.300 0.029 0.000 1.177 229 R HN 0.249 nan 8.270 nan 0.000 0.444 230 Y N 3.297 123.572 120.300 -0.041 0.000 2.465 230 Y HA 0.144 4.694 4.550 -0.000 0.000 0.331 230 Y C -0.687 175.200 175.900 -0.022 0.000 1.102 230 Y CA 0.909 58.989 58.100 -0.034 0.000 1.358 230 Y CB 0.727 39.173 38.460 -0.023 0.000 1.213 230 Y HN 0.579 nan 8.280 nan 0.000 0.525 231 D N 5.693 125.911 120.400 -0.303 0.000 2.296 231 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 231 D C 0.161 176.285 176.300 -0.293 0.000 1.324 231 D CA -0.409 53.499 54.000 -0.152 0.000 0.940 231 D CB 0.914 41.672 40.800 -0.070 0.000 1.492 231 D HN 0.531 nan 8.370 nan 0.000 0.531 232 K N 1.091 121.334 120.400 -0.262 0.000 2.034 232 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 232 K C 0.957 177.480 176.600 -0.129 0.000 1.051 232 K CA 1.330 57.493 56.287 -0.207 0.000 0.931 232 K CB -0.019 32.447 32.500 -0.057 0.000 0.715 232 K HN 0.589 nan 8.250 nan 0.000 0.446 233 E N -0.495 119.660 120.200 -0.075 0.000 2.312 233 E HA 0.359 4.709 4.350 -0.000 0.000 0.259 233 E C 0.840 177.403 176.600 -0.061 0.000 1.122 233 E CA 0.438 56.806 56.400 -0.053 0.000 0.922 233 E CB 0.945 30.629 29.700 -0.027 0.000 1.109 233 E HN 0.165 nan 8.360 nan 0.000 0.442 234 A N 1.545 124.336 122.820 -0.048 0.000 1.693 234 A HA -0.310 4.010 4.320 -0.000 0.000 0.227 234 A C 0.675 178.223 177.584 -0.060 0.000 0.457 234 A CA 1.995 54.006 52.037 -0.043 0.000 1.106 234 A CB -1.649 17.332 19.000 -0.032 0.000 1.453 234 A HN 0.578 nan 8.150 nan 0.000 0.714 235 K N -0.759 119.583 120.400 -0.096 0.000 3.206 235 K HA 0.390 4.710 4.320 -0.000 0.000 0.180 235 K C -2.532 173.957 176.600 -0.185 0.000 1.088 235 K CA -1.061 55.150 56.287 -0.126 0.000 0.872 235 K CB 1.392 33.819 32.500 -0.121 0.000 0.976 235 K HN 0.368 nan 8.250 nan 0.000 0.564 236 P HA -0.162 nan 4.420 nan 0.000 0.216 236 P C 1.469 178.680 177.300 -0.149 0.000 1.153 236 P CA 1.123 64.132 63.100 -0.153 0.000 0.848 236 P CB 0.303 31.945 31.700 -0.097 0.000 0.787 237 G N 0.261 108.979 108.800 -0.137 0.000 2.453 237 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 237 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 237 G C 1.480 176.284 174.900 -0.159 0.000 1.201 237 G CA 0.490 45.510 45.100 -0.133 0.000 0.784 237 G HN 0.106 nan 8.290 nan 0.000 0.545 238 I N 1.676 122.103 120.570 -0.237 0.000 2.264 238 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 238 I C 2.931 178.946 176.117 -0.170 0.000 1.111 238 I CA 1.259 62.398 61.300 -0.269 0.000 1.382 238 I CB -0.956 36.830 38.000 -0.356 0.000 1.060 238 I HN 0.113 nan 8.210 nan 0.000 0.418 239 S N 0.861 116.413 115.700 -0.245 0.000 2.382 239 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 239 S C 1.771 176.311 174.600 -0.099 0.000 1.027 239 S CA 1.595 59.576 58.200 -0.365 0.000 0.991 239 S CB -0.433 62.255 63.200 -0.852 0.000 0.823 239 S HN 0.483 nan 8.310 nan 0.000 0.469 240 N N 1.205 119.861 118.700 -0.073 0.000 2.188 240 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 240 N C 1.521 177.085 175.510 0.090 0.000 1.018 240 N CA 0.740 53.802 53.050 0.020 0.000 0.858 240 N CB -0.390 38.093 38.487 -0.006 0.000 0.989 240 N HN 0.100 nan 8.380 nan 0.000 0.426 241 L N 0.872 122.154 121.223 0.098 0.000 2.012 241 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 241 L C 2.151 179.222 176.870 0.334 0.000 1.073 241 L CA 1.283 56.248 54.840 0.209 0.000 0.748 241 L CB -1.157 41.096 42.059 0.323 0.000 0.891 241 L HN 0.315 nan 8.230 nan 0.000 0.431 242 L N -0.805 120.617 121.223 0.331 0.000 2.042 242 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 242 L C 2.244 179.286 176.870 0.286 0.000 1.076 242 L CA 1.163 56.213 54.840 0.349 0.000 0.749 242 L CB -0.661 41.575 42.059 0.295 0.000 0.893 242 L HN 0.353 nan 8.230 nan 0.000 0.432 243 N N 0.247 119.101 118.700 0.257 0.000 2.166 243 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 243 N C 1.835 177.444 175.510 0.164 0.000 1.019 243 N CA 1.277 54.444 53.050 0.195 0.000 0.856 243 N CB -0.194 38.401 38.487 0.179 0.000 0.993 243 N HN 0.322 nan 8.380 nan 0.000 0.426 244 I N -0.645 120.025 120.570 0.167 0.000 2.233 244 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 244 I C 2.007 178.226 176.117 0.170 0.000 1.093 244 I CA 0.792 62.170 61.300 0.131 0.000 1.380 244 I CB -0.325 37.724 38.000 0.081 0.000 1.067 244 I HN 0.049 nan 8.210 nan 0.000 0.413 245 Y N 1.549 121.884 120.300 0.059 0.000 2.030 245 Y HA -0.346 4.204 4.550 -0.000 0.000 0.274 245 Y C 3.044 178.983 175.900 0.065 0.000 1.153 245 Y CA 1.539 59.662 58.100 0.039 0.000 1.115 245 Y CB -0.941 37.562 38.460 0.071 0.000 0.969 245 Y HN 0.116 nan 8.280 nan 0.000 0.488 246 S N -0.872 115.017 115.700 0.315 0.000 2.392 246 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 246 S C 2.204 176.883 174.600 0.131 0.000 1.041 246 S CA 3.257 61.550 58.200 0.156 0.000 1.100 246 S CB -1.145 62.105 63.200 0.084 0.000 1.029 246 S HN 0.767 nan 8.310 nan 0.000 0.424 247 T N 0.700 115.318 114.554 0.108 0.000 2.778 247 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 247 T C 1.845 176.599 174.700 0.089 0.000 1.050 247 T CA 1.666 63.811 62.100 0.074 0.000 1.137 247 T CB -0.641 68.260 68.868 0.054 0.000 0.860 247 T HN 0.430 nan 8.240 nan 0.000 0.468 248 L N 1.392 122.689 121.223 0.123 0.000 2.209 248 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 248 L C 2.919 179.863 176.870 0.122 0.000 1.094 248 L CA 1.191 56.103 54.840 0.121 0.000 0.790 248 L CB -0.374 41.746 42.059 0.102 0.000 0.932 248 L HN 0.473 nan 8.230 nan 0.000 0.447 249 S N -1.191 114.613 115.700 0.173 0.000 2.575 249 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 249 S C 1.625 176.298 174.600 0.122 0.000 0.966 249 S CA 0.394 58.703 58.200 0.182 0.000 0.911 249 S CB 0.582 63.987 63.200 0.342 0.000 0.780 249 S HN 0.498 nan 8.310 nan 0.000 0.514 250 G N 0.892 109.748 108.800 0.095 0.000 2.245 250 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 250 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 250 G C 0.060 174.987 174.900 0.045 0.000 0.985 250 G CA 0.554 45.690 45.100 0.059 0.000 0.625 250 G HN 0.636 nan 8.290 nan 0.000 0.536 251 Q N 0.632 120.463 119.800 0.052 0.000 2.396 251 Q HA 0.538 4.878 4.340 -0.000 0.000 0.221 251 Q C 0.879 176.880 176.000 0.001 0.000 1.025 251 Q CA 0.272 56.086 55.803 0.018 0.000 0.946 251 Q CB 0.943 29.680 28.738 -0.001 0.000 1.224 251 Q HN 0.646 nan 8.270 nan 0.000 0.539 252 S N -0.478 115.213 115.700 -0.015 0.000 2.672 252 S HA 0.302 4.772 4.470 -0.000 0.000 0.276 252 S C 0.959 175.534 174.600 -0.041 0.000 1.207 252 S CA -0.707 57.476 58.200 -0.029 0.000 1.002 252 S CB 0.551 63.732 63.200 -0.032 0.000 0.998 252 S HN 0.635 nan 8.310 nan 0.000 0.542 253 I N 0.926 121.458 120.570 -0.064 0.000 2.252 253 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 253 I C 2.282 178.373 176.117 -0.044 0.000 1.102 253 I CA 1.366 62.625 61.300 -0.069 0.000 1.385 253 I CB -0.467 37.424 38.000 -0.182 0.000 1.064 253 I HN 0.685 nan 8.210 nan 0.000 0.414 254 E N 0.625 120.795 120.200 -0.050 0.000 2.150 254 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 254 E C 1.959 178.553 176.600 -0.009 0.000 0.985 254 E CA 0.859 57.244 56.400 -0.026 0.000 0.814 254 E CB -0.183 29.500 29.700 -0.030 0.000 0.752 254 E HN 0.416 nan 8.360 nan 0.000 0.466 255 E N 0.349 120.540 120.200 -0.015 0.000 2.047 255 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 255 E C 1.901 178.505 176.600 0.007 0.000 0.987 255 E CA 0.772 57.166 56.400 -0.009 0.000 0.799 255 E CB -0.024 29.667 29.700 -0.015 0.000 0.752 255 E HN 0.228 nan 8.360 nan 0.000 0.449 256 L N 0.631 121.858 121.223 0.005 0.000 2.056 256 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 256 L C 2.382 179.353 176.870 0.169 0.000 1.078 256 L CA 1.199 56.077 54.840 0.063 0.000 0.749 256 L CB -0.379 41.646 42.059 -0.057 0.000 0.901 256 L HN 0.161 nan 8.230 nan 0.000 0.433 257 E N -0.183 120.066 120.200 0.081 0.000 2.110 257 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 257 E C 2.225 178.876 176.600 0.085 0.000 0.988 257 E CA 1.086 57.533 56.400 0.078 0.000 0.804 257 E CB -0.009 29.716 29.700 0.043 0.000 0.745 257 E HN 0.277 nan 8.360 nan 0.000 0.458 258 R N 1.229 121.761 120.500 0.052 0.000 2.057 258 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 258 R C 2.315 178.620 176.300 0.008 0.000 1.136 258 R CA 1.698 57.812 56.100 0.023 0.000 0.952 258 R CB -0.228 30.074 30.300 0.004 0.000 0.848 258 R HN 0.056 nan 8.270 nan 0.000 0.430 259 Q N -1.109 118.688 119.800 -0.005 0.000 2.268 259 Q HA -0.216 4.124 4.340 -0.000 0.000 0.210 259 Q C 0.392 176.195 176.000 -0.328 0.000 0.988 259 Q CA 1.765 57.484 55.803 -0.139 0.000 0.883 259 Q CB 0.025 28.687 28.738 -0.126 0.000 0.911 259 Q HN 0.539 nan 8.270 nan 0.000 0.430 260 Y N -0.648 119.673 120.300 0.035 0.000 2.584 260 Y HA 0.118 4.668 4.550 0.000 0.000 0.254 260 Y C 1.296 177.207 175.900 0.019 0.000 1.177 260 Y CA 0.098 58.230 58.100 0.055 0.000 1.216 260 Y CB 0.264 38.780 38.460 0.092 0.000 1.172 260 Y HN 0.181 nan 8.280 nan 0.000 0.529 261 E N 1.478 121.726 120.200 0.080 0.000 2.654 261 E HA -0.305 4.045 4.350 -0.000 0.000 0.247 261 E C 2.064 178.689 176.600 0.041 0.000 0.985 261 E CA 2.524 58.951 56.400 0.045 0.000 1.260 261 E CB -0.951 28.755 29.700 0.011 0.000 1.214 261 E HN 0.429 nan 8.360 nan 0.000 0.499 262 G N -0.193 108.625 108.800 0.029 0.000 3.434 262 G HA2 0.133 4.093 3.960 -0.000 0.000 0.258 262 G HA3 0.133 4.093 3.960 -0.000 0.000 0.258 262 G C -0.415 174.498 174.900 0.022 0.000 1.128 262 G CA -0.326 44.784 45.100 0.016 0.000 0.792 262 G HN 0.091 nan 8.290 nan 0.000 0.539 263 K N 0.779 121.221 120.400 0.069 0.000 2.098 263 K HA 0.534 4.854 4.320 -0.000 0.000 0.258 263 K C 0.427 177.044 176.600 0.027 0.000 0.973 263 K CA -0.636 55.705 56.287 0.091 0.000 0.898 263 K CB 1.845 34.474 32.500 0.214 0.000 1.057 263 K HN 0.025 nan 8.250 nan 0.000 0.447 264 G N 0.245 109.030 108.800 -0.024 0.000 2.580 264 G HA2 0.154 4.114 3.960 -0.000 0.000 0.278 264 G HA3 0.154 4.114 3.960 -0.000 0.000 0.278 264 G C 0.088 174.957 174.900 -0.051 0.000 1.212 264 G CA -0.421 44.564 45.100 -0.191 0.000 0.939 264 G HN 0.514 nan 8.290 nan 0.000 0.513 265 Y N 0.637 120.982 120.300 0.076 0.000 2.483 265 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 265 Y C 2.703 178.700 175.900 0.160 0.000 1.143 265 Y CA 0.276 58.452 58.100 0.127 0.000 1.289 265 Y CB -1.037 37.473 38.460 0.082 0.000 0.983 265 Y HN 0.507 nan 8.280 nan 0.000 0.556 266 G N 0.805 109.733 108.800 0.214 0.000 2.587 266 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 266 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 266 G C 1.835 176.835 174.900 0.166 0.000 1.240 266 G CA 2.514 47.707 45.100 0.156 0.000 0.794 266 G HN 0.366 nan 8.290 nan 0.000 0.580 267 V N -1.520 118.508 119.914 0.191 0.000 2.407 267 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 267 V C 2.453 178.704 176.094 0.261 0.000 1.055 267 V CA 2.052 64.483 62.300 0.217 0.000 1.049 267 V CB -0.997 30.985 31.823 0.264 0.000 0.662 267 V HN 0.230 nan 8.190 nan 0.000 0.455 268 F N 1.888 121.924 119.950 0.143 0.000 2.069 268 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 268 F C 2.455 178.258 175.800 0.005 0.000 1.113 268 F CA 2.329 60.314 58.000 -0.026 0.000 1.214 268 F CB -0.406 38.522 39.000 -0.120 0.000 0.978 268 F HN 0.036 nan 8.300 nan 0.000 0.474 269 K N 0.156 120.538 120.400 -0.029 0.000 2.057 269 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 269 K C 2.332 178.828 176.600 -0.172 0.000 1.049 269 K CA 1.209 57.407 56.287 -0.148 0.000 0.931 269 K CB -0.676 31.834 32.500 0.016 0.000 0.714 269 K HN 0.370 nan 8.250 nan 0.000 0.440 270 A N 2.349 125.133 122.820 -0.059 0.000 1.873 270 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 270 A C 1.766 179.289 177.584 -0.102 0.000 1.193 270 A CA 2.259 54.268 52.037 -0.047 0.000 0.629 270 A CB -0.670 18.342 19.000 0.021 0.000 0.826 270 A HN 0.242 nan 8.150 nan 0.000 0.447 271 D N -0.526 119.819 120.400 -0.092 0.000 2.097 271 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 271 D C 1.887 177.943 176.300 -0.406 0.000 0.989 271 D CA 1.496 55.425 54.000 -0.119 0.000 0.827 271 D CB -0.567 40.311 40.800 0.130 0.000 0.966 271 D HN 0.335 nan 8.370 nan 0.000 0.456 272 L N 1.333 122.143 121.223 -0.689 0.000 2.042 272 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 272 L C 2.179 178.770 176.870 -0.464 0.000 1.076 272 L CA 1.811 56.134 54.840 -0.862 0.000 0.749 272 L CB -0.950 40.598 42.059 -0.851 0.000 0.893 272 L HN -0.023 nan 8.230 nan 0.000 0.432 273 A N -1.160 121.474 122.820 -0.310 0.000 1.917 273 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 273 A C 2.169 179.654 177.584 -0.165 0.000 1.182 273 A CA 1.921 53.843 52.037 -0.192 0.000 0.633 273 A CB -0.560 18.361 19.000 -0.132 0.000 0.819 273 A HN 0.613 nan 8.150 nan 0.000 0.448 274 Q N -0.757 118.945 119.800 -0.163 0.000 2.123 274 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 274 Q C 2.370 178.296 176.000 -0.123 0.000 0.966 274 Q CA 1.491 57.225 55.803 -0.115 0.000 0.845 274 Q CB -1.086 27.605 28.738 -0.078 0.000 0.907 274 Q HN 0.618 nan 8.270 nan 0.000 0.439 275 V N 0.014 119.815 119.914 -0.190 0.000 2.490 275 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 275 V C 2.080 178.099 176.094 -0.124 0.000 1.061 275 V CA 1.377 63.585 62.300 -0.153 0.000 1.064 275 V CB -0.331 31.356 31.823 -0.226 0.000 0.670 275 V HN 0.114 nan 8.190 nan 0.000 0.461 276 V N 0.472 120.291 119.914 -0.159 0.000 2.270 276 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 276 V C 2.455 178.492 176.094 -0.095 0.000 1.043 276 V CA 2.603 64.832 62.300 -0.118 0.000 1.014 276 V CB -0.626 31.122 31.823 -0.126 0.000 0.645 276 V HN 0.519 nan 8.190 nan 0.000 0.447 277 I N -0.181 120.335 120.570 -0.090 0.000 2.264 277 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 277 I C 2.627 178.714 176.117 -0.051 0.000 1.111 277 I CA 1.350 62.610 61.300 -0.066 0.000 1.382 277 I CB -0.306 37.659 38.000 -0.058 0.000 1.060 277 I HN 0.304 nan 8.210 nan 0.000 0.418 278 E N 0.652 120.823 120.200 -0.049 0.000 2.047 278 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 278 E C 2.224 178.808 176.600 -0.026 0.000 0.987 278 E CA 1.695 58.078 56.400 -0.029 0.000 0.799 278 E CB -0.414 29.274 29.700 -0.021 0.000 0.752 278 E HN 0.359 nan 8.360 nan 0.000 0.449 279 T N 0.930 115.462 114.554 -0.037 0.000 2.746 279 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 279 T C 1.913 176.564 174.700 -0.083 0.000 1.039 279 T CA 1.156 63.232 62.100 -0.039 0.000 1.142 279 T CB -0.213 68.632 68.868 -0.039 0.000 0.866 279 T HN 0.108 nan 8.240 nan 0.000 0.444 280 L N 0.388 121.547 121.223 -0.106 0.000 2.156 280 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 280 L C 2.868 179.699 176.870 -0.064 0.000 1.095 280 L CA 0.815 55.578 54.840 -0.127 0.000 0.770 280 L CB -0.607 41.375 42.059 -0.128 0.000 0.914 280 L HN 0.176 nan 8.230 nan 0.000 0.439 281 R N 1.071 121.552 120.500 -0.032 0.000 2.143 281 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 281 R C -0.387 175.929 176.300 0.027 0.000 1.126 281 R CA 2.532 58.634 56.100 0.004 0.000 0.927 281 R CB -1.416 28.886 30.300 0.004 0.000 0.860 281 R HN 0.245 nan 8.270 nan 0.000 0.433 282 P HA -0.142 nan 4.420 nan 0.000 0.220 282 P C 1.489 178.828 177.300 0.066 0.000 1.148 282 P CA 1.411 64.539 63.100 0.046 0.000 0.803 282 P CB -0.132 31.592 31.700 0.040 0.000 0.782 283 I N 0.094 120.682 120.570 0.029 0.000 2.133 283 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 283 I C 2.836 178.998 176.117 0.075 0.000 1.074 283 I CA 1.519 62.837 61.300 0.030 0.000 1.342 283 I CB -0.910 37.041 38.000 -0.081 0.000 1.053 283 I HN -0.082 nan 8.210 nan 0.000 0.404 284 Q N 0.379 120.205 119.800 0.042 0.000 2.181 284 Q HA -0.250 4.090 4.340 -0.000 0.000 0.205 284 Q C 2.054 178.194 176.000 0.232 0.000 0.980 284 Q CA 1.515 57.370 55.803 0.087 0.000 0.862 284 Q CB -0.138 28.653 28.738 0.089 0.000 0.905 284 Q HN 0.551 nan 8.270 nan 0.000 0.429 285 E N 0.543 120.865 120.200 0.204 0.000 2.015 285 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 285 E C 2.055 178.793 176.600 0.230 0.000 0.991 285 E CA 0.685 57.221 56.400 0.226 0.000 0.802 285 E CB 0.024 29.802 29.700 0.131 0.000 0.759 285 E HN 0.222 nan 8.360 nan 0.000 0.447 286 R N -0.158 120.467 120.500 0.209 0.000 2.105 286 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 286 R C 2.354 178.847 176.300 0.322 0.000 1.135 286 R CA 1.506 57.771 56.100 0.274 0.000 0.967 286 R CB -0.455 30.022 30.300 0.295 0.000 0.861 286 R HN 0.288 nan 8.270 nan 0.000 0.442 287 Y N 1.030 121.404 120.300 0.123 0.000 2.097 287 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 287 Y C 1.952 177.856 175.900 0.006 0.000 1.152 287 Y CA 1.977 60.092 58.100 0.025 0.000 1.136 287 Y CB -0.618 37.732 38.460 -0.184 0.000 0.975 287 Y HN 0.148 nan 8.280 nan 0.000 0.498 288 H N -2.129 116.922 119.070 -0.031 0.000 2.421 288 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 288 H C 2.056 177.326 175.328 -0.096 0.000 1.087 288 H CA 1.606 57.567 56.048 -0.145 0.000 1.330 288 H CB -0.318 29.456 29.762 0.020 0.000 1.388 288 H HN 0.621 nan 8.280 nan 0.000 0.526 289 H N -0.862 118.209 119.070 0.001 0.000 2.353 289 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 289 H C 1.806 177.022 175.328 -0.187 0.000 1.090 289 H CA 1.635 57.603 56.048 -0.132 0.000 1.327 289 H CB -0.719 28.905 29.762 -0.230 0.000 1.383 289 H HN 0.434 nan 8.280 nan 0.000 0.508 290 W N 0.213 121.152 121.300 -0.602 0.000 2.378 290 W HA -0.150 4.510 4.660 -0.000 0.000 0.313 290 W C 2.475 178.784 176.519 -0.351 0.000 1.197 290 W CA 0.714 57.714 57.345 -0.575 0.000 1.304 290 W CB -0.171 29.046 29.460 -0.404 0.000 1.148 290 W HN 0.170 nan 8.180 nan 0.000 0.494 291 M N 0.706 120.221 119.600 -0.141 0.000 2.088 291 M HA -0.270 4.210 4.480 -0.000 0.000 0.256 291 M C 1.898 178.156 176.300 -0.070 0.000 1.071 291 M CA 2.328 57.523 55.300 -0.175 0.000 1.097 291 M CB -1.832 30.562 32.600 -0.342 0.000 1.315 291 M HN 0.301 nan 8.290 nan 0.000 0.406 292 E N -1.282 118.884 120.200 -0.056 0.000 2.435 292 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 292 E C 0.672 177.265 176.600 -0.011 0.000 1.029 292 E CA 0.172 56.560 56.400 -0.020 0.000 0.865 292 E CB -0.040 29.656 29.700 -0.006 0.000 0.833 292 E HN 0.189 nan 8.360 nan 0.000 0.510 293 S N 1.124 116.808 115.700 -0.027 0.000 2.548 293 S HA 0.021 4.490 4.470 -0.000 0.000 0.277 293 S C 0.574 175.195 174.600 0.035 0.000 1.315 293 S CA -0.545 57.646 58.200 -0.014 0.000 1.050 293 S CB 0.948 64.079 63.200 -0.114 0.000 0.918 293 S HN 0.377 nan 8.310 nan 0.000 0.497 294 E N 3.038 123.259 120.200 0.035 0.000 2.502 294 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 294 E C 1.036 177.682 176.600 0.076 0.000 1.062 294 E CA 0.161 56.588 56.400 0.046 0.000 0.867 294 E CB 0.123 29.841 29.700 0.030 0.000 0.888 294 E HN 0.527 nan 8.360 nan 0.000 0.510 295 E N 0.548 120.813 120.200 0.109 0.000 2.216 295 E HA -0.070 4.279 4.350 -0.000 0.000 0.192 295 E C 1.760 178.526 176.600 0.276 0.000 0.988 295 E CA 0.216 56.723 56.400 0.179 0.000 0.834 295 E CB -0.004 29.801 29.700 0.176 0.000 0.772 295 E HN 0.307 nan 8.360 nan 0.000 0.479 296 L N 1.818 123.220 121.223 0.298 0.000 1.990 296 L HA -0.235 4.104 4.340 -0.000 0.000 0.213 296 L C 1.338 178.247 176.870 0.066 0.000 1.072 296 L CA 2.127 57.085 54.840 0.196 0.000 0.755 296 L CB -0.516 41.627 42.059 0.140 0.000 0.889 296 L HN -0.027 nan 8.230 nan 0.000 0.432 297 D N -1.260 119.176 120.400 0.060 0.000 2.117 297 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 297 D C 2.272 178.595 176.300 0.039 0.000 0.987 297 D CA 1.251 55.271 54.000 0.033 0.000 0.829 297 D CB -0.035 40.782 40.800 0.029 0.000 0.961 297 D HN 0.172 nan 8.370 nan 0.000 0.460 298 R N 0.087 120.623 120.500 0.061 0.000 2.081 298 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 298 R C 2.173 178.504 176.300 0.053 0.000 1.131 298 R CA 0.552 56.687 56.100 0.059 0.000 0.960 298 R CB -0.612 29.732 30.300 0.075 0.000 0.856 298 R HN 0.077 nan 8.270 nan 0.000 0.436 299 V N 0.756 120.705 119.914 0.058 0.000 2.392 299 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 299 V C 2.075 178.167 176.094 -0.003 0.000 1.059 299 V CA 1.699 64.009 62.300 0.017 0.000 1.051 299 V CB -0.402 31.387 31.823 -0.056 0.000 0.658 299 V HN 0.314 nan 8.190 nan 0.000 0.455 300 L N -0.549 120.671 121.223 -0.005 0.000 2.313 300 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 300 L C 2.172 179.066 176.870 0.040 0.000 1.119 300 L CA 0.892 55.739 54.840 0.011 0.000 0.809 300 L CB -0.544 41.510 42.059 -0.009 0.000 0.933 300 L HN 0.340 nan 8.230 nan 0.000 0.449 301 D N -0.061 120.359 120.400 0.033 0.000 2.103 301 D HA -0.180 4.459 4.640 -0.000 0.000 0.199 301 D C 2.021 178.340 176.300 0.032 0.000 0.978 301 D CA 0.892 54.913 54.000 0.035 0.000 0.829 301 D CB 0.075 40.894 40.800 0.031 0.000 0.981 301 D HN 0.258 nan 8.370 nan 0.000 0.464 302 E N 0.546 120.764 120.200 0.028 0.000 2.051 302 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 302 E C 2.128 178.734 176.600 0.010 0.000 0.991 302 E CA 1.232 57.644 56.400 0.020 0.000 0.799 302 E CB -0.250 29.463 29.700 0.022 0.000 0.748 302 E HN 0.245 nan 8.360 nan 0.000 0.449 303 G N 1.002 109.816 108.800 0.023 0.000 2.476 303 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 303 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 303 G C 1.683 176.565 174.900 -0.030 0.000 1.164 303 G CA 1.579 46.696 45.100 0.027 0.000 0.768 303 G HN 0.439 nan 8.290 nan 0.000 0.560 304 A N 0.569 123.419 122.820 0.049 0.000 1.883 304 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 304 A C 2.183 179.746 177.584 -0.035 0.000 1.186 304 A CA 2.154 54.212 52.037 0.035 0.000 0.624 304 A CB -0.605 18.454 19.000 0.098 0.000 0.822 304 A HN 0.500 nan 8.150 nan 0.000 0.444 305 E N -0.176 120.020 120.200 -0.007 0.000 2.058 305 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 305 E C 2.032 178.624 176.600 -0.014 0.000 0.997 305 E CA 1.642 58.041 56.400 -0.002 0.000 0.801 305 E CB -0.109 29.597 29.700 0.009 0.000 0.746 305 E HN 0.636 nan 8.360 nan 0.000 0.450 306 K N -0.187 120.195 120.400 -0.031 0.000 2.057 306 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 306 K C 2.169 178.762 176.600 -0.012 0.000 1.050 306 K CA 0.940 57.218 56.287 -0.015 0.000 0.935 306 K CB -0.105 32.379 32.500 -0.026 0.000 0.715 306 K HN 0.106 nan 8.250 nan 0.000 0.439 307 A N 1.674 124.400 122.820 -0.157 0.000 1.933 307 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 307 A C 1.885 179.472 177.584 0.006 0.000 1.175 307 A CA 1.893 53.771 52.037 -0.266 0.000 0.628 307 A CB -0.608 17.624 19.000 -1.281 0.000 0.814 307 A HN 0.323 nan 8.150 nan 0.000 0.444 308 N N -0.630 118.058 118.700 -0.020 0.000 2.331 308 N HA -0.131 4.609 4.740 -0.000 0.000 0.180 308 N C 1.895 177.431 175.510 0.044 0.000 1.019 308 N CA 0.929 54.007 53.050 0.046 0.000 0.881 308 N CB -0.236 38.274 38.487 0.038 0.000 0.972 308 N HN 0.314 nan 8.380 nan 0.000 0.435 309 R N 0.358 120.884 120.500 0.043 0.000 2.091 309 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 309 R C 1.466 177.797 176.300 0.051 0.000 1.136 309 R CA 1.288 57.413 56.100 0.042 0.000 0.959 309 R CB -0.580 29.747 30.300 0.045 0.000 0.856 309 R HN 0.191 nan 8.270 nan 0.000 0.437 310 V N 0.592 120.563 119.914 0.095 0.000 2.283 310 V HA -0.092 4.028 4.120 -0.000 0.000 0.239 310 V C 2.599 178.666 176.094 -0.046 0.000 1.035 310 V CA 1.596 63.943 62.300 0.079 0.000 1.018 310 V CB -1.154 30.801 31.823 0.221 0.000 0.658 310 V HN 0.404 nan 8.190 nan 0.000 0.459 311 A N 0.194 122.947 122.820 -0.111 0.000 1.903 311 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 311 A C 2.474 179.971 177.584 -0.145 0.000 1.191 311 A CA 2.767 54.631 52.037 -0.288 0.000 0.638 311 A CB -1.088 17.769 19.000 -0.238 0.000 0.823 311 A HN 0.502 nan 8.150 nan 0.000 0.451 312 S N -0.735 114.932 115.700 -0.056 0.000 2.368 312 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 312 S C 2.001 176.573 174.600 -0.048 0.000 1.044 312 S CA 1.882 60.061 58.200 -0.035 0.000 1.062 312 S CB -0.386 62.809 63.200 -0.007 0.000 0.931 312 S HN 0.770 nan 8.310 nan 0.000 0.440 313 E N 1.099 121.272 120.200 -0.044 0.000 2.038 313 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 313 E C 2.007 178.568 176.600 -0.066 0.000 1.000 313 E CA 1.423 57.798 56.400 -0.042 0.000 0.803 313 E CB -0.412 29.272 29.700 -0.026 0.000 0.750 313 E HN 0.351 nan 8.360 nan 0.000 0.448 314 M N -0.297 119.244 119.600 -0.098 0.000 2.108 314 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 314 M C 2.014 178.248 176.300 -0.109 0.000 1.066 314 M CA 1.384 56.615 55.300 -0.114 0.000 1.107 314 M CB -0.430 32.074 32.600 -0.160 0.000 1.356 314 M HN 0.133 nan 8.290 nan 0.000 0.406 315 V N -0.277 119.572 119.914 -0.109 0.000 2.407 315 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 315 V C 2.497 178.556 176.094 -0.058 0.000 1.055 315 V CA 1.993 64.242 62.300 -0.086 0.000 1.049 315 V CB -0.724 31.054 31.823 -0.075 0.000 0.662 315 V HN 0.468 nan 8.190 nan 0.000 0.455 316 R N 0.244 120.715 120.500 -0.050 0.000 2.152 316 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 316 R C 2.173 178.451 176.300 -0.037 0.000 1.117 316 R CA 1.517 57.597 56.100 -0.034 0.000 0.981 316 R CB -0.229 30.055 30.300 -0.027 0.000 0.870 316 R HN 0.467 nan 8.270 nan 0.000 0.451 317 K N -0.918 119.448 120.400 -0.055 0.000 2.076 317 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 317 K C 2.021 178.589 176.600 -0.053 0.000 1.051 317 K CA 1.428 57.679 56.287 -0.059 0.000 0.949 317 K CB -0.020 32.427 32.500 -0.088 0.000 0.726 317 K HN 0.127 nan 8.250 nan 0.000 0.443 318 M N 0.748 120.301 119.600 -0.078 0.000 2.149 318 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 318 M C 1.805 178.099 176.300 -0.010 0.000 1.064 318 M CA 1.666 56.940 55.300 -0.043 0.000 1.102 318 M CB -0.196 32.338 32.600 -0.111 0.000 1.369 318 M HN 0.156 nan 8.290 nan 0.000 0.408 319 E N -0.249 119.939 120.200 -0.022 0.000 2.077 319 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 319 E C 2.068 178.662 176.600 -0.009 0.000 0.989 319 E CA 1.076 57.469 56.400 -0.011 0.000 0.800 319 E CB -0.048 29.650 29.700 -0.003 0.000 0.746 319 E HN 0.360 nan 8.360 nan 0.000 0.452 320 Q N 0.439 120.234 119.800 -0.008 0.000 2.077 320 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 320 Q C 1.923 177.928 176.000 0.009 0.000 0.989 320 Q CA 2.108 57.911 55.803 -0.000 0.000 0.853 320 Q CB -0.420 28.315 28.738 -0.004 0.000 0.907 320 Q HN 0.314 nan 8.270 nan 0.000 0.418 321 A N -0.322 122.499 122.820 0.001 0.000 1.841 321 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 321 A C 1.964 179.534 177.584 -0.023 0.000 1.195 321 A CA 1.801 53.845 52.037 0.011 0.000 0.611 321 A CB -0.560 18.413 19.000 -0.045 0.000 0.835 321 A HN 0.366 nan 8.150 nan 0.000 0.443 322 M N -1.522 117.930 119.600 -0.246 0.000 2.144 322 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 322 M C 1.661 177.978 176.300 0.028 0.000 1.067 322 M CA 1.761 56.938 55.300 -0.204 0.000 1.095 322 M CB -1.469 31.038 32.600 -0.155 0.000 1.365 322 M HN 1.011 nan 8.290 nan 0.000 0.406 323 G N 0.519 109.332 108.800 0.021 0.000 2.143 323 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.175 323 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.175 323 G C -0.059 174.859 174.900 0.030 0.000 1.004 323 G CA -0.330 44.793 45.100 0.038 0.000 0.671 323 G HN 0.374 nan 8.290 nan 0.000 0.512 324 L N 0.272 121.509 121.223 0.024 0.000 2.418 324 L HA 0.598 4.938 4.340 -0.000 0.000 0.265 324 L C 1.785 178.669 176.870 0.023 0.000 1.143 324 L CA 0.510 55.369 54.840 0.032 0.000 0.809 324 L CB 0.789 42.873 42.059 0.042 0.000 1.124 324 L HN 0.960 nan 8.230 nan 0.000 0.456 325 G N 2.299 111.113 108.800 0.024 0.000 2.574 325 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.286 325 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.286 325 G C -0.090 174.818 174.900 0.012 0.000 1.212 325 G CA 0.174 45.284 45.100 0.016 0.000 0.979 325 G HN 0.646 nan 8.290 nan 0.000 0.557 326 R N 0.000 120.505 120.500 0.009 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.104 56.100 0.007 0.000 0.921 326 R CB 0.000 30.303 30.300 0.005 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535