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 2wsy_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDXXXX SPNVFRMRLM DATA SEQUENCE GAEVIXXXXX XXTLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.711 174.700 0.019 0.000 1.109 3 T CA 0.000 62.109 62.100 0.016 0.000 1.349 3 T CB 0.000 68.885 68.868 0.028 0.000 0.612 4 L N -0.175 121.079 121.223 0.051 0.000 2.202 4 L HA 0.400 4.740 4.340 -0.001 0.000 0.205 4 L C 0.754 177.654 176.870 0.049 0.000 1.083 4 L CA 0.525 55.391 54.840 0.043 0.000 0.790 4 L CB -0.220 41.868 42.059 0.048 0.000 0.942 4 L HN 0.464 nan 8.230 nan 0.000 0.452 5 L N -0.767 120.513 121.223 0.096 0.000 2.397 5 L HA 0.309 4.649 4.340 -0.001 0.000 0.266 5 L C 0.109 176.916 176.870 -0.105 0.000 1.040 5 L CA -0.355 54.527 54.840 0.070 0.000 0.800 5 L CB 0.299 42.508 42.059 0.250 0.000 1.324 5 L HN -0.024 nan 8.230 nan 0.000 0.469 6 N N 2.168 120.758 118.700 -0.183 0.000 2.558 6 N HA 0.235 4.975 4.740 -0.001 0.000 0.233 6 N C -1.991 173.160 175.510 -0.599 0.000 1.038 6 N CA -1.692 51.174 53.050 -0.307 0.000 0.934 6 N CB 1.025 39.374 38.487 -0.229 0.000 1.175 6 N HN 0.249 nan 8.380 nan 0.000 0.512 7 P HA -0.043 nan 4.420 nan 0.000 0.236 7 P C -0.772 176.060 177.300 -0.780 0.000 1.172 7 P CA 0.771 63.246 63.100 -1.041 0.000 0.759 7 P CB -0.080 31.112 31.700 -0.848 0.000 0.843 8 Y N -0.952 119.037 120.300 -0.519 0.000 2.462 8 Y HA 0.447 4.997 4.550 -0.001 0.000 0.346 8 Y C -0.083 175.477 175.900 -0.567 0.000 0.976 8 Y CA -1.028 56.839 58.100 -0.388 0.000 1.044 8 Y CB 1.458 39.792 38.460 -0.209 0.000 1.230 8 Y HN -0.315 nan 8.280 nan 0.000 0.455 9 F N 2.592 122.597 119.950 0.092 0.000 2.363 9 F HA 0.533 5.059 4.527 -0.001 0.000 0.366 9 F C 0.887 176.585 175.800 -0.170 0.000 1.083 9 F CA -0.300 57.599 58.000 -0.169 0.000 1.176 9 F CB 0.824 39.827 39.000 0.004 0.000 1.432 9 F HN 0.764 nan 8.300 nan 0.000 0.482 10 G N 2.045 110.702 108.800 -0.239 0.000 2.557 10 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.292 10 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.292 10 G C 0.938 175.820 174.900 -0.030 0.000 1.162 10 G CA 0.292 45.387 45.100 -0.008 0.000 0.964 10 G HN 0.398 nan 8.290 nan 0.000 0.541 11 E N 0.681 120.791 120.200 -0.149 0.000 2.498 11 E HA 0.332 4.681 4.350 -0.001 0.000 0.203 11 E C -0.143 176.299 176.600 -0.262 0.000 1.013 11 E CA -0.067 56.125 56.400 -0.346 0.000 0.927 11 E CB 0.192 29.595 29.700 -0.495 0.000 1.012 11 E HN 0.287 nan 8.360 nan 0.000 0.482 12 F N -0.030 120.123 119.950 0.338 0.000 2.421 12 F HA 0.598 5.124 4.527 -0.001 0.000 0.337 12 F C 1.270 177.304 175.800 0.390 0.000 1.105 12 F CA 0.011 58.222 58.000 0.352 0.000 1.049 12 F CB 1.819 40.991 39.000 0.286 0.000 1.139 12 F HN 0.004 nan 8.300 nan 0.000 0.479 13 G N 0.614 109.651 108.800 0.395 0.000 2.217 13 G HA2 0.476 4.435 3.960 -0.001 0.000 0.173 13 G HA3 0.476 4.435 3.960 -0.001 0.000 0.173 13 G C -0.241 174.470 174.900 -0.315 0.000 1.324 13 G CA 0.119 45.216 45.100 -0.005 0.000 1.225 13 G HN 1.750 nan 8.290 nan 0.000 0.494 14 G N -1.220 107.008 108.800 -0.953 0.000 2.582 14 G HA2 0.394 4.354 3.960 -0.001 0.000 0.222 14 G HA3 0.394 4.354 3.960 -0.001 0.000 0.222 14 G C 0.019 174.820 174.900 -0.164 0.000 1.311 14 G CA 0.491 45.204 45.100 -0.645 0.000 0.915 14 G HN 1.730 nan 8.290 nan 0.000 0.528 15 M N -0.411 119.100 119.600 -0.148 0.000 3.269 15 M HA 0.279 4.758 4.480 -0.001 0.000 0.340 15 M C -1.081 175.150 176.300 -0.115 0.000 1.662 15 M CA -0.306 54.950 55.300 -0.074 0.000 0.547 15 M CB 1.131 33.669 32.600 -0.104 0.000 1.449 15 M HN 0.406 nan 8.290 nan 0.000 0.459 16 Y N 2.166 122.471 120.300 0.007 0.000 2.603 16 Y HA 0.329 4.879 4.550 -0.001 0.000 0.341 16 Y C 0.617 176.517 175.900 0.000 0.000 1.272 16 Y CA -0.515 57.597 58.100 0.019 0.000 1.891 16 Y CB -0.472 38.018 38.460 0.050 0.000 1.910 16 Y HN 0.341 nan 8.280 nan 0.000 0.432 17 V N -1.017 118.919 119.914 0.037 0.000 2.962 17 V HA 0.716 4.835 4.120 -0.001 0.000 0.313 17 V C -2.605 173.466 176.094 -0.038 0.000 1.099 17 V CA -3.383 58.919 62.300 0.004 0.000 0.971 17 V CB 1.718 33.531 31.823 -0.015 0.000 1.028 17 V HN 0.074 nan 8.190 nan 0.000 0.430 18 P HA 0.081 nan 4.420 nan 0.000 0.266 18 P C 0.597 177.845 177.300 -0.087 0.000 1.186 18 P CA 0.283 63.350 63.100 -0.054 0.000 0.767 18 P CB 0.518 32.186 31.700 -0.053 0.000 0.820 19 Q N 2.194 121.947 119.800 -0.078 0.000 2.133 19 Q HA -0.227 4.113 4.340 -0.001 0.000 0.208 19 Q C 1.727 177.651 176.000 -0.128 0.000 0.991 19 Q CA 1.724 57.471 55.803 -0.094 0.000 0.867 19 Q CB -0.873 27.823 28.738 -0.069 0.000 0.911 19 Q HN 0.473 nan 8.270 nan 0.000 0.417 20 I N -0.656 119.842 120.570 -0.120 0.000 2.236 20 I HA -0.270 3.900 4.170 -0.001 0.000 0.249 20 I C 1.250 177.190 176.117 -0.296 0.000 1.102 20 I CA 1.165 62.376 61.300 -0.149 0.000 1.365 20 I CB -0.053 37.886 38.000 -0.102 0.000 1.051 20 I HN 0.282 nan 8.210 nan 0.000 0.420 21 L N -0.785 120.246 121.223 -0.321 0.000 2.591 21 L HA 0.019 4.359 4.340 -0.001 0.000 0.228 21 L C 1.966 178.564 176.870 -0.452 0.000 1.133 21 L CA 0.964 55.503 54.840 -0.502 0.000 0.880 21 L CB -0.841 40.995 42.059 -0.371 0.000 1.033 21 L HN 0.328 nan 8.230 nan 0.000 0.450 22 M N 0.989 120.407 119.600 -0.304 0.000 2.117 22 M HA -0.064 4.416 4.480 -0.001 0.000 0.262 22 M C -0.646 175.504 176.300 -0.250 0.000 1.065 22 M CA 2.059 57.221 55.300 -0.230 0.000 1.114 22 M CB -1.197 31.308 32.600 -0.157 0.000 1.361 22 M HN 0.007 nan 8.290 nan 0.000 0.408 23 P HA -0.094 nan 4.420 nan 0.000 0.217 23 P C 1.105 178.231 177.300 -0.290 0.000 1.150 23 P CA 2.183 65.147 63.100 -0.225 0.000 0.832 23 P CB -0.358 31.241 31.700 -0.169 0.000 0.787 24 A N 0.477 122.926 122.820 -0.618 0.000 1.865 24 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 24 A C 2.305 179.747 177.584 -0.238 0.000 1.191 24 A CA 1.585 53.254 52.037 -0.614 0.000 0.623 24 A CB -1.632 16.570 19.000 -1.330 0.000 0.826 24 A HN 0.056 nan 8.150 nan 0.000 0.444 25 L N 0.680 121.746 121.223 -0.260 0.000 2.042 25 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 25 L C 2.165 178.971 176.870 -0.105 0.000 1.076 25 L CA 1.760 56.514 54.840 -0.144 0.000 0.749 25 L CB -1.704 40.257 42.059 -0.164 0.000 0.893 25 L HN 0.456 nan 8.230 nan 0.000 0.432 26 N N -0.095 118.545 118.700 -0.100 0.000 2.120 26 N HA -0.242 4.498 4.740 -0.001 0.000 0.188 26 N C 1.769 177.266 175.510 -0.021 0.000 1.024 26 N CA 1.496 54.514 53.050 -0.053 0.000 0.852 26 N CB -0.161 38.293 38.487 -0.054 0.000 1.003 26 N HN 0.617 nan 8.380 nan 0.000 0.424 27 Q N 0.737 120.532 119.800 -0.008 0.000 2.084 27 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 27 Q C 2.111 178.151 176.000 0.066 0.000 0.978 27 Q CA 1.078 56.905 55.803 0.041 0.000 0.844 27 Q CB -0.389 28.398 28.738 0.081 0.000 0.898 27 Q HN 0.160 nan 8.270 nan 0.000 0.426 28 L N 1.503 122.774 121.223 0.080 0.000 2.012 28 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 28 L C 2.409 179.312 176.870 0.055 0.000 1.073 28 L CA 2.464 57.369 54.840 0.108 0.000 0.748 28 L CB -0.806 41.323 42.059 0.115 0.000 0.891 28 L HN 0.498 nan 8.230 nan 0.000 0.431 29 E N -1.075 119.114 120.200 -0.018 0.000 2.110 29 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 29 E C 1.943 178.587 176.600 0.073 0.000 0.988 29 E CA 1.040 57.438 56.400 -0.003 0.000 0.804 29 E CB -0.005 29.660 29.700 -0.058 0.000 0.745 29 E HN 0.509 nan 8.360 nan 0.000 0.458 30 E N 0.172 120.397 120.200 0.041 0.000 2.072 30 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 30 E C 1.913 178.522 176.600 0.015 0.000 0.985 30 E CA 0.999 57.414 56.400 0.026 0.000 0.801 30 E CB -0.133 29.577 29.700 0.018 0.000 0.750 30 E HN 0.353 nan 8.360 nan 0.000 0.452 31 A N 0.318 123.160 122.820 0.036 0.000 1.969 31 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 31 A C 2.020 179.591 177.584 -0.022 0.000 1.169 31 A CA 1.085 53.129 52.037 0.012 0.000 0.635 31 A CB -0.646 18.383 19.000 0.048 0.000 0.810 31 A HN 0.316 nan 8.150 nan 0.000 0.445 32 F N 0.587 120.469 119.950 -0.114 0.000 2.128 32 F HA -0.071 4.455 4.527 -0.001 0.000 0.295 32 F C 2.145 177.853 175.800 -0.154 0.000 1.100 32 F CA 1.695 59.600 58.000 -0.158 0.000 1.260 32 F CB -0.356 38.556 39.000 -0.146 0.000 1.009 32 F HN -0.001 nan 8.300 nan 0.000 0.476 33 V N 1.165 120.965 119.914 -0.190 0.000 2.469 33 V HA -0.298 3.822 4.120 -0.001 0.000 0.251 33 V C 2.450 178.381 176.094 -0.271 0.000 1.064 33 V CA 2.218 64.363 62.300 -0.257 0.000 1.066 33 V CB -0.794 30.994 31.823 -0.058 0.000 0.667 33 V HN 0.291 nan 8.190 nan 0.000 0.461 34 R N 0.177 120.550 120.500 -0.212 0.000 2.057 34 R HA -0.011 4.329 4.340 -0.001 0.000 0.229 34 R C 2.529 178.676 176.300 -0.255 0.000 1.136 34 R CA 1.409 57.403 56.100 -0.177 0.000 0.952 34 R CB -0.700 29.530 30.300 -0.116 0.000 0.848 34 R HN 0.493 nan 8.270 nan 0.000 0.430 35 A N 1.014 123.593 122.820 -0.401 0.000 1.883 35 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 35 A C 2.039 179.310 177.584 -0.522 0.000 1.186 35 A CA 1.278 52.929 52.037 -0.644 0.000 0.624 35 A CB -0.457 17.769 19.000 -1.289 0.000 0.822 35 A HN 0.191 nan 8.150 nan 0.000 0.444 36 Q N 0.035 119.478 119.800 -0.594 0.000 2.173 36 Q HA -0.201 4.138 4.340 -0.001 0.000 0.208 36 Q C 1.487 177.387 176.000 -0.166 0.000 0.989 36 Q CA 2.136 57.684 55.803 -0.424 0.000 0.872 36 Q CB -0.327 28.014 28.738 -0.662 0.000 0.909 36 Q HN 0.839 nan 8.270 nan 0.000 0.420 37 K N -0.020 120.287 120.400 -0.155 0.000 2.358 37 K HA 0.089 4.408 4.320 -0.001 0.000 0.197 37 K C -0.093 176.495 176.600 -0.020 0.000 1.025 37 K CA -0.050 56.199 56.287 -0.065 0.000 1.104 37 K CB 0.503 32.963 32.500 -0.068 0.000 0.855 37 K HN -0.064 nan 8.250 nan 0.000 0.531 38 D N 2.381 122.776 120.400 -0.009 0.000 2.339 38 D HA 0.073 4.713 4.640 -0.001 0.000 0.241 38 D C -1.483 174.883 176.300 0.110 0.000 1.183 38 D CA -2.585 51.444 54.000 0.048 0.000 0.859 38 D CB 1.326 42.160 40.800 0.057 0.000 1.067 38 D HN -0.108 nan 8.370 nan 0.000 0.484 39 P HA -0.173 nan 4.420 nan 0.000 0.219 39 P C 0.676 178.028 177.300 0.086 0.000 1.146 39 P CA 1.116 64.262 63.100 0.077 0.000 0.808 39 P CB 0.523 32.251 31.700 0.047 0.000 0.779 40 E N -0.654 119.602 120.200 0.092 0.000 2.008 40 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 40 E C 2.023 178.688 176.600 0.107 0.000 0.986 40 E CA 0.691 57.139 56.400 0.080 0.000 0.807 40 E CB -0.853 28.891 29.700 0.073 0.000 0.766 40 E HN 0.141 nan 8.360 nan 0.000 0.450 41 F N 2.622 122.579 119.950 0.012 0.000 2.085 41 F HA -0.336 4.191 4.527 -0.001 0.000 0.299 41 F C 2.398 178.235 175.800 0.061 0.000 1.096 41 F CA 1.788 59.795 58.000 0.013 0.000 1.227 41 F CB -0.052 38.944 39.000 -0.007 0.000 0.983 41 F HN -0.050 nan 8.300 nan 0.000 0.482 42 Q N 0.780 120.719 119.800 0.231 0.000 2.002 42 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 42 Q C 2.611 178.637 176.000 0.043 0.000 0.988 42 Q CA 1.754 57.661 55.803 0.173 0.000 0.843 42 Q CB -1.499 27.350 28.738 0.185 0.000 0.908 42 Q HN 0.563 nan 8.270 nan 0.000 0.420 43 A N 2.072 124.910 122.820 0.031 0.000 1.881 43 A HA -0.316 4.004 4.320 -0.001 0.000 0.219 43 A C 2.111 179.669 177.584 -0.043 0.000 1.215 43 A CA 2.416 54.451 52.037 -0.004 0.000 0.648 43 A CB -0.800 18.203 19.000 0.004 0.000 0.832 43 A HN 0.515 nan 8.150 nan 0.000 0.455 44 Q N -1.638 118.120 119.800 -0.070 0.000 1.975 44 Q HA -0.226 4.114 4.340 -0.001 0.000 0.205 44 Q C 2.060 178.002 176.000 -0.096 0.000 0.990 44 Q CA 1.644 57.388 55.803 -0.099 0.000 0.845 44 Q CB -0.905 27.749 28.738 -0.140 0.000 0.913 44 Q HN 0.599 nan 8.270 nan 0.000 0.420 45 F N 2.076 121.787 119.950 -0.398 0.000 2.063 45 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 45 F C 2.464 178.138 175.800 -0.210 0.000 1.105 45 F CA 1.420 59.179 58.000 -0.402 0.000 1.215 45 F CB -0.988 37.667 39.000 -0.575 0.000 0.972 45 F HN 0.140 nan 8.300 nan 0.000 0.483 46 A N -0.333 122.368 122.820 -0.198 0.000 1.865 46 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 46 A C 2.028 179.510 177.584 -0.171 0.000 1.191 46 A CA 2.157 54.054 52.037 -0.232 0.000 0.623 46 A CB -1.458 17.477 19.000 -0.109 0.000 0.826 46 A HN 0.500 nan 8.150 nan 0.000 0.444 47 D N -0.628 119.709 120.400 -0.105 0.000 2.116 47 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 47 D C 1.843 178.104 176.300 -0.066 0.000 0.998 47 D CA 1.496 55.452 54.000 -0.073 0.000 0.836 47 D CB -0.199 40.568 40.800 -0.054 0.000 0.951 47 D HN 0.366 nan 8.370 nan 0.000 0.449 48 L N -0.375 120.805 121.223 -0.072 0.000 2.012 48 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 48 L C 2.264 179.130 176.870 -0.007 0.000 1.073 48 L CA 0.617 55.439 54.840 -0.030 0.000 0.748 48 L CB -0.300 41.739 42.059 -0.033 0.000 0.891 48 L HN 0.219 nan 8.230 nan 0.000 0.431 49 L N -0.340 120.802 121.223 -0.134 0.000 2.013 49 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 49 L C 2.467 179.287 176.870 -0.084 0.000 1.073 49 L CA 1.748 56.492 54.840 -0.160 0.000 0.753 49 L CB -0.994 40.846 42.059 -0.366 0.000 0.890 49 L HN 0.175 nan 8.230 nan 0.000 0.432 50 K N 0.095 120.443 120.400 -0.087 0.000 1.964 50 K HA -0.142 4.178 4.320 -0.001 0.000 0.218 50 K C 1.643 178.224 176.600 -0.032 0.000 1.043 50 K CA 2.046 58.297 56.287 -0.059 0.000 0.966 50 K CB -0.270 32.196 32.500 -0.057 0.000 0.739 50 K HN 0.345 nan 8.250 nan 0.000 0.443 51 N N -1.324 117.369 118.700 -0.012 0.000 2.550 51 N HA -0.071 4.668 4.740 -0.001 0.000 0.186 51 N C 0.901 176.435 175.510 0.040 0.000 1.110 51 N CA 0.653 53.704 53.050 0.002 0.000 0.912 51 N CB 0.098 38.588 38.487 0.004 0.000 0.968 51 N HN 0.267 nan 8.380 nan 0.000 0.448 52 Y N 0.059 120.314 120.300 -0.075 0.000 2.594 52 Y HA 0.459 5.009 4.550 -0.001 0.000 0.283 52 Y C 2.078 177.932 175.900 -0.076 0.000 1.140 52 Y CA 0.380 58.429 58.100 -0.085 0.000 1.261 52 Y CB -0.307 38.121 38.460 -0.054 0.000 1.358 52 Y HN -0.023 nan 8.280 nan 0.000 0.513 53 A N -0.402 122.385 122.820 -0.055 0.000 1.930 53 A HA 0.337 4.656 4.320 -0.001 0.000 0.215 53 A C 1.957 179.490 177.584 -0.084 0.000 1.176 53 A CA 1.691 53.684 52.037 -0.072 0.000 0.632 53 A CB -1.039 17.988 19.000 0.045 0.000 0.819 53 A HN 1.021 nan 8.150 nan 0.000 0.445 54 G N -2.015 106.741 108.800 -0.074 0.000 2.336 54 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.194 54 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.194 54 G C 0.398 175.272 174.900 -0.043 0.000 0.999 54 G CA 0.116 45.179 45.100 -0.063 0.000 0.669 54 G HN 0.535 nan 8.290 nan 0.000 0.482 55 R N 2.351 122.825 120.500 -0.044 0.000 2.619 55 R HA 0.331 4.671 4.340 -0.001 0.000 0.268 55 R C -1.708 174.566 176.300 -0.043 0.000 0.990 55 R CA 0.174 56.247 56.100 -0.045 0.000 1.092 55 R CB 0.262 30.518 30.300 -0.074 0.000 0.935 55 R HN 0.255 nan 8.270 nan 0.000 0.415 56 P HA 0.058 nan 4.420 nan 0.000 0.276 56 P C -0.711 176.585 177.300 -0.006 0.000 1.244 56 P CA -0.292 62.797 63.100 -0.019 0.000 0.801 56 P CB 1.059 32.751 31.700 -0.014 0.000 1.006 57 T N 0.875 115.433 114.554 0.006 0.000 2.889 57 T HA 0.484 4.834 4.350 -0.001 0.000 0.291 57 T C 0.262 174.979 174.700 0.028 0.000 0.995 57 T CA -0.088 62.023 62.100 0.018 0.000 1.092 57 T CB 0.339 69.225 68.868 0.030 0.000 0.954 57 T HN 0.493 nan 8.240 nan 0.000 0.506 58 A N 3.213 126.052 122.820 0.032 0.000 2.366 58 A HA 0.514 4.834 4.320 -0.001 0.000 0.249 58 A C -0.043 177.582 177.584 0.068 0.000 1.084 58 A CA -0.388 51.675 52.037 0.044 0.000 0.794 58 A CB 0.155 19.179 19.000 0.040 0.000 1.034 58 A HN 0.813 nan 8.150 nan 0.000 0.491 59 L N 2.559 123.838 121.223 0.092 0.000 2.435 59 L HA 0.232 4.572 4.340 -0.001 0.000 0.253 59 L C -0.238 176.772 176.870 0.234 0.000 1.087 59 L CA -0.293 54.638 54.840 0.152 0.000 0.950 59 L CB 0.317 42.440 42.059 0.106 0.000 1.304 59 L HN 0.860 nan 8.230 nan 0.000 0.453 60 T N 1.886 116.534 114.554 0.156 0.000 2.916 60 T HA 0.040 4.390 4.350 -0.001 0.000 0.303 60 T C 0.365 175.086 174.700 0.036 0.000 1.025 60 T CA -0.074 62.081 62.100 0.091 0.000 1.142 60 T CB 1.048 69.940 68.868 0.040 0.000 0.947 60 T HN 0.277 nan 8.240 nan 0.000 0.544 61 K N 3.309 123.618 120.400 -0.152 0.000 2.354 61 K HA 0.205 4.525 4.320 -0.001 0.000 0.257 61 K C -0.591 175.809 176.600 -0.335 0.000 1.062 61 K CA -0.565 55.367 56.287 -0.591 0.000 0.971 61 K CB -0.043 31.902 32.500 -0.926 0.000 1.305 61 K HN 0.744 nan 8.250 nan 0.000 0.449 62 C N 3.232 122.390 119.300 -0.236 0.000 2.523 62 C HA 0.007 4.466 4.460 -0.001 0.000 0.406 62 C C 1.609 176.509 174.990 -0.151 0.000 1.449 62 C CA 0.021 58.956 59.018 -0.138 0.000 1.588 62 C CB -0.346 27.344 27.740 -0.084 0.000 2.514 62 C HN 0.792 nan 8.230 nan 0.000 0.606 63 Q N 1.314 121.048 119.800 -0.110 0.000 2.185 63 Q HA 0.072 4.411 4.340 -0.001 0.000 0.234 63 Q C 1.375 177.322 176.000 -0.087 0.000 0.819 63 Q CA 0.190 55.932 55.803 -0.101 0.000 0.961 63 Q CB 0.261 28.945 28.738 -0.091 0.000 1.140 63 Q HN 0.834 nan 8.270 nan 0.000 0.492 64 N N 0.390 119.041 118.700 -0.082 0.000 2.333 64 N HA 0.017 4.756 4.740 -0.001 0.000 0.183 64 N C 2.001 177.401 175.510 -0.184 0.000 1.030 64 N CA 0.802 53.784 53.050 -0.113 0.000 0.867 64 N CB 0.214 38.663 38.487 -0.063 0.000 1.027 64 N HN 0.174 nan 8.380 nan 0.000 0.435 65 I N 0.484 120.977 120.570 -0.129 0.000 2.226 65 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 65 I C 2.387 178.438 176.117 -0.111 0.000 1.100 65 I CA 1.560 62.783 61.300 -0.129 0.000 1.374 65 I CB -1.492 36.499 38.000 -0.015 0.000 1.057 65 I HN 0.137 nan 8.210 nan 0.000 0.413 66 T N 0.405 114.907 114.554 -0.087 0.000 2.962 66 T HA 0.171 4.520 4.350 -0.001 0.000 0.270 66 T C 1.220 175.873 174.700 -0.079 0.000 1.088 66 T CA 0.416 62.472 62.100 -0.073 0.000 1.127 66 T CB -0.748 68.079 68.868 -0.067 0.000 0.883 66 T HN 0.518 nan 8.240 nan 0.000 0.493 67 A N 0.785 123.546 122.820 -0.098 0.000 2.587 67 A HA 0.443 4.763 4.320 -0.001 0.000 0.235 67 A C 1.767 179.302 177.584 -0.083 0.000 1.044 67 A CA 0.504 52.486 52.037 -0.091 0.000 0.754 67 A CB -1.166 17.768 19.000 -0.110 0.000 0.968 67 A HN 1.644 nan 8.150 nan 0.000 0.509 68 G N 0.886 109.649 108.800 -0.062 0.000 2.234 68 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.235 68 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.235 68 G C 0.651 175.526 174.900 -0.042 0.000 0.997 68 G CA 0.998 46.067 45.100 -0.052 0.000 0.623 68 G HN 2.457 nan 8.290 nan 0.000 0.514 69 T N -3.167 111.360 114.554 -0.043 0.000 2.858 69 T HA 0.717 5.066 4.350 -0.001 0.000 0.285 69 T C 0.415 175.096 174.700 -0.031 0.000 1.052 69 T CA -0.124 61.955 62.100 -0.035 0.000 1.009 69 T CB 2.264 71.111 68.868 -0.036 0.000 1.241 69 T HN 0.221 nan 8.240 nan 0.000 0.542 70 R N -0.242 120.243 120.500 -0.025 0.000 2.507 70 R HA 0.341 4.680 4.340 -0.001 0.000 0.298 70 R C 0.054 176.344 176.300 -0.017 0.000 0.999 70 R CA -0.097 55.991 56.100 -0.020 0.000 1.082 70 R CB -0.010 30.280 30.300 -0.016 0.000 1.246 70 R HN 0.716 nan 8.270 nan 0.000 0.553 71 T N -0.017 114.525 114.554 -0.020 0.000 2.779 71 T HA 0.206 4.555 4.350 -0.001 0.000 0.280 71 T C -0.521 174.168 174.700 -0.018 0.000 0.987 71 T CA -0.515 61.577 62.100 -0.014 0.000 0.966 71 T CB 1.069 69.928 68.868 -0.014 0.000 0.933 71 T HN 0.262 nan 8.240 nan 0.000 0.442 72 T N 4.502 119.053 114.554 -0.005 0.000 2.743 72 T HA 0.485 4.834 4.350 -0.001 0.000 0.293 72 T C -0.048 174.649 174.700 -0.004 0.000 0.945 72 T CA -0.829 61.258 62.100 -0.021 0.000 1.030 72 T CB 0.337 69.208 68.868 0.005 0.000 0.912 72 T HN 0.524 nan 8.240 nan 0.000 0.483 73 L N 4.891 126.082 121.223 -0.054 0.000 2.257 73 L HA 0.445 4.784 4.340 -0.001 0.000 0.290 73 L C -1.146 175.683 176.870 -0.068 0.000 1.044 73 L CA -0.983 53.846 54.840 -0.019 0.000 0.810 73 L CB 0.566 42.613 42.059 -0.020 0.000 1.193 73 L HN 0.765 nan 8.230 nan 0.000 0.425 74 Y N 4.098 124.403 120.300 0.008 0.000 2.387 74 Y HA 0.432 4.981 4.550 -0.001 0.000 0.330 74 Y C -0.301 175.612 175.900 0.022 0.000 1.133 74 Y CA -0.300 57.808 58.100 0.014 0.000 1.152 74 Y CB 1.835 40.304 38.460 0.015 0.000 1.215 74 Y HN 0.385 nan 8.280 nan 0.000 0.466 75 L N 3.706 125.055 121.223 0.210 0.000 2.362 75 L HA 0.418 4.758 4.340 -0.001 0.000 0.275 75 L C -0.919 176.034 176.870 0.137 0.000 0.998 75 L CA -1.119 53.802 54.840 0.135 0.000 0.820 75 L CB 1.603 43.708 42.059 0.076 0.000 1.270 75 L HN 0.405 nan 8.230 nan 0.000 0.415 76 K N 3.689 124.154 120.400 0.108 0.000 2.263 76 K HA 0.314 4.634 4.320 -0.001 0.000 0.282 76 K C -0.238 176.405 176.600 0.071 0.000 1.089 76 K CA -0.257 56.085 56.287 0.091 0.000 0.907 76 K CB 0.371 32.923 32.500 0.087 0.000 1.148 76 K HN 0.183 nan 8.250 nan 0.000 0.470 77 R N 3.747 124.287 120.500 0.066 0.000 4.113 77 R HA 0.012 4.351 4.340 -0.001 0.000 0.179 77 R C -0.095 176.234 176.300 0.048 0.000 1.781 77 R CA -0.030 56.101 56.100 0.052 0.000 1.402 77 R CB -0.141 30.186 30.300 0.044 0.000 1.375 77 R HN 0.572 nan 8.270 nan 0.000 0.786 78 E N 1.065 121.298 120.200 0.054 0.000 2.511 78 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 78 E C 0.784 177.420 176.600 0.061 0.000 1.066 78 E CA 0.566 57.004 56.400 0.064 0.000 0.871 78 E CB 0.222 29.968 29.700 0.077 0.000 0.863 78 E HN 0.478 nan 8.360 nan 0.000 0.520 79 D N -0.880 119.550 120.400 0.050 0.000 2.348 79 D HA -0.082 4.557 4.640 -0.001 0.000 0.211 79 D C 1.446 177.764 176.300 0.029 0.000 0.998 79 D CA 0.043 54.069 54.000 0.043 0.000 0.873 79 D CB -0.226 40.600 40.800 0.044 0.000 0.925 79 D HN 0.204 nan 8.370 nan 0.000 0.524 80 L N 0.150 121.389 121.223 0.026 0.000 2.627 80 L HA 0.230 4.570 4.340 -0.001 0.000 0.232 80 L C 0.332 177.208 176.870 0.010 0.000 1.150 80 L CA -0.257 54.592 54.840 0.015 0.000 0.917 80 L CB -0.039 42.028 42.059 0.014 0.000 1.104 80 L HN 0.018 nan 8.230 nan 0.000 0.445 81 L N -0.822 120.411 121.223 0.018 0.000 2.343 81 L HA 0.260 4.599 4.340 -0.001 0.000 0.275 81 L C 0.657 177.545 176.870 0.029 0.000 1.056 81 L CA -0.329 54.521 54.840 0.017 0.000 0.804 81 L CB 0.959 43.031 42.059 0.022 0.000 1.203 81 L HN 0.019 nan 8.230 nan 0.000 0.440 82 H N 4.001 123.002 119.070 -0.115 0.000 3.187 82 H HA 0.155 4.711 4.556 -0.001 0.000 0.286 82 H C 0.928 176.195 175.328 -0.102 0.000 0.944 82 H CA 1.074 57.027 56.048 -0.159 0.000 1.429 82 H CB 0.373 29.946 29.762 -0.315 0.000 1.483 82 H HN 0.890 nan 8.280 nan 0.000 0.555 83 G N 2.824 111.500 108.800 -0.207 0.000 2.259 83 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 83 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 83 G C 0.924 175.769 174.900 -0.091 0.000 1.001 83 G CA 0.232 45.194 45.100 -0.231 0.000 0.627 83 G HN 1.563 nan 8.290 nan 0.000 0.501 84 G N -0.385 108.392 108.800 -0.040 0.000 2.198 84 G HA2 0.392 4.352 3.960 -0.001 0.000 0.257 84 G HA3 0.392 4.352 3.960 -0.001 0.000 0.257 84 G C 0.474 175.383 174.900 0.015 0.000 1.042 84 G CA 1.161 46.259 45.100 -0.003 0.000 0.791 84 G HN 2.594 nan 8.290 nan 0.000 0.502 85 A N -0.930 121.900 122.820 0.017 0.000 2.583 85 A HA 0.680 4.999 4.320 -0.001 0.000 0.298 85 A C 0.750 178.371 177.584 0.062 0.000 1.055 85 A CA 0.543 52.620 52.037 0.067 0.000 0.714 85 A CB 0.156 19.176 19.000 0.033 0.000 1.277 85 A HN 1.363 nan 8.150 nan 0.000 0.406 86 H N 1.757 120.828 119.070 0.002 0.000 2.457 86 H HA -0.118 4.438 4.556 -0.001 0.000 0.297 86 H C 1.091 176.431 175.328 0.019 0.000 1.092 86 H CA 1.808 57.864 56.048 0.013 0.000 1.309 86 H CB -0.119 29.652 29.762 0.016 0.000 1.382 86 H HN 0.697 nan 8.280 nan 0.000 0.535 87 K N 0.716 120.709 120.400 -0.678 0.000 2.034 87 K HA -0.134 4.186 4.320 -0.001 0.000 0.214 87 K C 1.629 178.107 176.600 -0.203 0.000 1.051 87 K CA 1.870 57.864 56.287 -0.488 0.000 0.931 87 K CB -0.694 31.620 32.500 -0.309 0.000 0.715 87 K HN 0.477 nan 8.250 nan 0.000 0.446 88 T N 0.213 114.680 114.554 -0.145 0.000 4.612 88 T HA 0.029 4.378 4.350 -0.001 0.000 0.226 88 T C 0.436 175.128 174.700 -0.012 0.000 0.789 88 T CA 0.328 62.377 62.100 -0.086 0.000 0.896 88 T CB -0.372 68.424 68.868 -0.121 0.000 1.419 88 T HN 0.127 nan 8.240 nan 0.000 0.898 89 N N 0.424 119.132 118.700 0.014 0.000 2.919 89 N HA 0.027 4.767 4.740 -0.001 0.000 0.263 89 N C 1.481 177.116 175.510 0.208 0.000 0.913 89 N CA 0.196 53.301 53.050 0.092 0.000 1.085 89 N CB 0.031 38.571 38.487 0.089 0.000 1.553 89 N HN 0.390 nan 8.380 nan 0.000 0.932 90 Q N 1.301 121.215 119.800 0.189 0.000 2.245 90 Q HA 0.043 4.383 4.340 -0.001 0.000 0.201 90 Q C 1.106 177.193 176.000 0.145 0.000 0.955 90 Q CA 1.162 57.133 55.803 0.280 0.000 0.870 90 Q CB -0.075 28.819 28.738 0.260 0.000 0.945 90 Q HN 0.209 nan 8.270 nan 0.000 0.461 91 V N 1.717 121.663 119.914 0.054 0.000 2.469 91 V HA -0.270 3.850 4.120 -0.001 0.000 0.251 91 V C 2.544 178.618 176.094 -0.033 0.000 1.064 91 V CA 1.498 63.785 62.300 -0.020 0.000 1.066 91 V CB -0.600 31.163 31.823 -0.101 0.000 0.667 91 V HN 0.283 nan 8.190 nan 0.000 0.461 92 L N 0.158 121.385 121.223 0.007 0.000 2.023 92 L HA -0.023 4.316 4.340 -0.001 0.000 0.205 92 L C 2.726 179.462 176.870 -0.224 0.000 1.073 92 L CA 1.801 56.632 54.840 -0.015 0.000 0.745 92 L CB -1.264 40.883 42.059 0.147 0.000 0.900 92 L HN 0.434 nan 8.230 nan 0.000 0.435 93 G N -1.112 107.347 108.800 -0.567 0.000 2.450 93 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.220 93 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.220 93 G C 1.530 176.026 174.900 -0.674 0.000 1.130 93 G CA 0.529 44.683 45.100 -1.577 0.000 0.760 93 G HN 0.360 nan 8.290 nan 0.000 0.557 94 Q N -0.250 119.448 119.800 -0.169 0.000 2.079 94 Q HA 0.072 4.412 4.340 -0.001 0.000 0.200 94 Q C 3.021 178.984 176.000 -0.061 0.000 0.974 94 Q CA 1.130 56.993 55.803 0.099 0.000 0.840 94 Q CB -0.206 28.616 28.738 0.140 0.000 0.898 94 Q HN 0.468 nan 8.270 nan 0.000 0.430 95 A N 0.459 123.224 122.820 -0.093 0.000 1.858 95 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 95 A C 1.953 179.483 177.584 -0.089 0.000 1.190 95 A CA 1.236 53.217 52.037 -0.092 0.000 0.617 95 A CB -0.835 18.112 19.000 -0.088 0.000 0.827 95 A HN 0.337 nan 8.150 nan 0.000 0.443 96 L N -1.093 120.059 121.223 -0.119 0.000 2.051 96 L HA -0.213 4.127 4.340 -0.001 0.000 0.214 96 L C 2.442 179.375 176.870 0.106 0.000 1.076 96 L CA 1.667 56.465 54.840 -0.070 0.000 0.758 96 L CB -0.717 41.175 42.059 -0.280 0.000 0.890 96 L HN 0.425 nan 8.230 nan 0.000 0.433 97 L N -0.973 120.332 121.223 0.137 0.000 1.994 97 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 97 L C 2.577 179.428 176.870 -0.031 0.000 1.071 97 L CA 2.012 56.922 54.840 0.117 0.000 0.745 97 L CB -0.940 41.198 42.059 0.131 0.000 0.892 97 L HN 0.246 nan 8.230 nan 0.000 0.431 98 A N -0.836 121.884 122.820 -0.167 0.000 1.927 98 A HA -0.261 4.059 4.320 -0.001 0.000 0.220 98 A C 2.285 179.848 177.584 -0.035 0.000 1.185 98 A CA 1.961 53.888 52.037 -0.182 0.000 0.639 98 A CB -0.515 18.375 19.000 -0.184 0.000 0.820 98 A HN 0.345 nan 8.150 nan 0.000 0.451 99 K N -0.501 119.889 120.400 -0.016 0.000 1.985 99 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 99 K C 2.135 178.752 176.600 0.028 0.000 1.047 99 K CA 1.662 57.953 56.287 0.008 0.000 0.932 99 K CB -0.700 31.801 32.500 0.001 0.000 0.716 99 K HN 0.646 nan 8.250 nan 0.000 0.439 100 R N 0.725 121.256 120.500 0.051 0.000 2.185 100 R HA -0.092 4.247 4.340 -0.001 0.000 0.247 100 R C 2.032 178.353 176.300 0.034 0.000 1.159 100 R CA 1.576 57.710 56.100 0.056 0.000 0.988 100 R CB -0.096 30.251 30.300 0.078 0.000 0.871 100 R HN 0.168 nan 8.270 nan 0.000 0.458 101 M N -1.313 118.306 119.600 0.033 0.000 2.514 101 M HA 0.134 4.614 4.480 -0.001 0.000 0.258 101 M C 1.031 177.363 176.300 0.053 0.000 1.119 101 M CA 1.071 56.400 55.300 0.048 0.000 1.111 101 M CB 0.851 33.492 32.600 0.069 0.000 1.390 101 M HN 0.565 nan 8.290 nan 0.000 0.475 102 G N 1.047 109.873 108.800 0.043 0.000 2.148 102 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.203 102 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.203 102 G C -0.191 174.740 174.900 0.050 0.000 0.993 102 G CA -0.413 44.711 45.100 0.041 0.000 0.661 102 G HN 0.231 nan 8.290 nan 0.000 0.518 103 K N 0.883 121.321 120.400 0.063 0.000 2.295 103 K HA 0.548 4.868 4.320 -0.001 0.000 0.270 103 K C 1.329 177.963 176.600 0.057 0.000 1.011 103 K CA 0.383 56.720 56.287 0.084 0.000 0.953 103 K CB 1.476 34.048 32.500 0.120 0.000 0.956 103 K HN 0.595 nan 8.250 nan 0.000 0.477 104 S N -0.202 115.535 115.700 0.061 0.000 2.666 104 S HA 0.066 4.535 4.470 -0.001 0.000 0.239 104 S C -0.086 174.539 174.600 0.043 0.000 1.031 104 S CA -0.446 57.778 58.200 0.039 0.000 1.015 104 S CB 0.208 63.426 63.200 0.031 0.000 0.981 104 S HN 0.622 nan 8.310 nan 0.000 0.547 105 E N 0.531 120.773 120.200 0.070 0.000 2.408 105 E HA 0.627 4.976 4.350 -0.001 0.000 0.275 105 E C -1.700 174.959 176.600 0.099 0.000 0.935 105 E CA -1.111 55.331 56.400 0.069 0.000 0.775 105 E CB 1.223 30.967 29.700 0.074 0.000 1.277 105 E HN 0.083 nan 8.360 nan 0.000 0.455 106 I N 1.702 122.315 120.570 0.071 0.000 2.608 106 I HA 0.431 4.600 4.170 -0.001 0.000 0.295 106 I C -0.308 175.846 176.117 0.063 0.000 1.049 106 I CA -1.442 59.906 61.300 0.078 0.000 1.063 106 I CB 1.641 39.662 38.000 0.036 0.000 1.248 106 I HN 0.558 nan 8.210 nan 0.000 0.424 107 I N 4.406 125.022 120.570 0.078 0.000 2.441 107 I HA 0.877 5.046 4.170 -0.001 0.000 0.295 107 I C -0.015 176.197 176.117 0.160 0.000 0.994 107 I CA -0.606 60.776 61.300 0.137 0.000 1.144 107 I CB 1.795 39.918 38.000 0.206 0.000 1.314 107 I HN 0.653 nan 8.210 nan 0.000 0.445 108 A N 5.009 127.945 122.820 0.193 0.000 2.599 108 A HA 0.821 5.140 4.320 -0.001 0.000 0.290 108 A C -1.451 176.300 177.584 0.279 0.000 1.101 108 A CA -0.483 51.669 52.037 0.191 0.000 0.674 108 A CB 2.386 21.430 19.000 0.074 0.000 1.277 108 A HN 0.762 nan 8.150 nan 0.000 0.419 109 E N 0.026 120.374 120.200 0.247 0.000 2.433 109 E HA 0.764 5.113 4.350 -0.001 0.000 0.278 109 E C -1.484 175.198 176.600 0.137 0.000 0.976 109 E CA -0.141 56.396 56.400 0.228 0.000 0.793 109 E CB 2.014 31.864 29.700 0.250 0.000 1.311 109 E HN 1.133 nan 8.360 nan 0.000 0.460 110 T N -0.439 114.181 114.554 0.110 0.000 2.786 110 T HA 0.560 4.909 4.350 -0.001 0.000 0.316 110 T C -0.076 174.660 174.700 0.059 0.000 1.503 110 T CA 0.216 62.355 62.100 0.065 0.000 1.019 110 T CB 1.078 69.994 68.868 0.080 0.000 1.415 110 T HN 0.536 nan 8.240 nan 0.000 0.496 111 G N 0.459 109.281 108.800 0.037 0.000 2.763 111 G HA2 0.439 4.399 3.960 -0.001 0.000 0.205 111 G HA3 0.439 4.399 3.960 -0.001 0.000 0.205 111 G C 1.503 176.425 174.900 0.036 0.000 1.137 111 G CA 0.906 46.031 45.100 0.041 0.000 0.839 111 G HN 0.975 nan 8.290 nan 0.000 0.596 112 A N -0.614 122.221 122.820 0.025 0.000 1.943 112 A HA 0.484 4.803 4.320 -0.001 0.000 0.213 112 A C 2.011 179.613 177.584 0.030 0.000 1.181 112 A CA 1.856 53.908 52.037 0.024 0.000 0.653 112 A CB -0.250 18.757 19.000 0.012 0.000 0.833 112 A HN 1.619 nan 8.150 nan 0.000 0.451 113 G N -1.962 106.855 108.800 0.029 0.000 2.296 113 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.188 113 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.188 113 G C 1.022 175.929 174.900 0.012 0.000 1.000 113 G CA 0.827 45.943 45.100 0.026 0.000 0.672 113 G HN 0.292 nan 8.290 nan 0.000 0.483 114 Q N 0.640 120.447 119.800 0.011 0.000 2.096 114 Q HA -0.162 4.177 4.340 -0.001 0.000 0.208 114 Q C 1.912 177.905 176.000 -0.011 0.000 0.993 114 Q CA 2.903 58.703 55.803 -0.005 0.000 0.862 114 Q CB -0.579 28.159 28.738 0.000 0.000 0.915 114 Q HN 0.818 nan 8.270 nan 0.000 0.416 115 H N -1.485 117.531 119.070 -0.089 0.000 2.363 115 H HA 0.084 4.640 4.556 -0.001 0.000 0.301 115 H C 1.701 176.973 175.328 -0.094 0.000 1.074 115 H CA 1.757 57.737 56.048 -0.114 0.000 1.354 115 H CB -0.484 29.197 29.762 -0.136 0.000 1.397 115 H HN 0.352 nan 8.280 nan 0.000 0.516 116 G N -0.148 108.640 108.800 -0.020 0.000 2.485 116 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.221 116 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.221 116 G C 1.657 176.487 174.900 -0.116 0.000 1.115 116 G CA 1.308 46.370 45.100 -0.064 0.000 0.751 116 G HN 0.370 nan 8.290 nan 0.000 0.567 117 V N 1.105 120.951 119.914 -0.113 0.000 2.302 117 V HA 0.015 4.135 4.120 -0.001 0.000 0.243 117 V C 3.271 179.266 176.094 -0.166 0.000 1.036 117 V CA 1.745 63.975 62.300 -0.118 0.000 1.020 117 V CB -0.843 30.923 31.823 -0.095 0.000 0.657 117 V HN 0.449 nan 8.190 nan 0.000 0.453 118 A N -0.175 122.518 122.820 -0.211 0.000 1.892 118 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 118 A C 2.491 179.924 177.584 -0.251 0.000 1.188 118 A CA 2.633 54.528 52.037 -0.236 0.000 0.631 118 A CB -0.879 17.959 19.000 -0.270 0.000 0.822 118 A HN 0.494 nan 8.150 nan 0.000 0.447 119 S N -0.505 114.979 115.700 -0.358 0.000 2.348 119 S HA -0.048 4.422 4.470 -0.001 0.000 0.221 119 S C 2.377 176.878 174.600 -0.165 0.000 1.033 119 S CA 1.327 59.353 58.200 -0.290 0.000 1.010 119 S CB -0.598 62.405 63.200 -0.327 0.000 0.891 119 S HN 0.849 nan 8.310 nan 0.000 0.442 120 A N 2.071 124.804 122.820 -0.145 0.000 1.873 120 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 120 A C 2.217 179.754 177.584 -0.078 0.000 1.193 120 A CA 2.005 53.982 52.037 -0.100 0.000 0.629 120 A CB -1.037 17.907 19.000 -0.093 0.000 0.826 120 A HN 0.553 nan 8.150 nan 0.000 0.447 121 L N -1.408 119.769 121.223 -0.077 0.000 2.083 121 L HA 0.043 4.382 4.340 -0.001 0.000 0.209 121 L C 2.352 179.220 176.870 -0.002 0.000 1.083 121 L CA 2.422 57.249 54.840 -0.021 0.000 0.752 121 L CB -1.258 40.771 42.059 -0.050 0.000 0.899 121 L HN 0.237 nan 8.230 nan 0.000 0.433 122 A N -0.698 122.094 122.820 -0.047 0.000 1.929 122 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 122 A C 2.398 179.935 177.584 -0.078 0.000 1.176 122 A CA 1.551 53.553 52.037 -0.058 0.000 0.628 122 A CB -0.889 18.066 19.000 -0.074 0.000 0.816 122 A HN 0.540 nan 8.150 nan 0.000 0.444 123 S N -0.172 115.484 115.700 -0.074 0.000 2.348 123 S HA -0.034 4.435 4.470 -0.001 0.000 0.221 123 S C 2.397 176.959 174.600 -0.062 0.000 1.033 123 S CA 1.234 59.395 58.200 -0.064 0.000 1.010 123 S CB -0.528 62.637 63.200 -0.059 0.000 0.891 123 S HN 0.791 nan 8.310 nan 0.000 0.442 124 A N 1.495 124.282 122.820 -0.055 0.000 1.873 124 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 124 A C 2.175 179.718 177.584 -0.067 0.000 1.193 124 A CA 1.942 53.950 52.037 -0.049 0.000 0.629 124 A CB -1.018 17.963 19.000 -0.031 0.000 0.826 124 A HN 0.450 nan 8.150 nan 0.000 0.447 125 L N -1.302 119.863 121.223 -0.098 0.000 2.012 125 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 125 L C 1.831 178.606 176.870 -0.158 0.000 1.073 125 L CA 1.756 56.489 54.840 -0.177 0.000 0.748 125 L CB -0.331 41.499 42.059 -0.381 0.000 0.891 125 L HN 0.264 nan 8.230 nan 0.000 0.431 126 L N 0.741 121.883 121.223 -0.135 0.000 2.591 126 L HA 0.343 4.682 4.340 -0.001 0.000 0.228 126 L C 1.125 177.953 176.870 -0.071 0.000 1.133 126 L CA 0.690 55.466 54.840 -0.106 0.000 0.880 126 L CB -1.560 40.439 42.059 -0.100 0.000 1.033 126 L HN 0.460 nan 8.230 nan 0.000 0.450 127 G N 0.972 109.733 108.800 -0.065 0.000 2.387 127 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.270 127 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.270 127 G C -0.417 174.463 174.900 -0.033 0.000 0.957 127 G CA 0.184 45.257 45.100 -0.045 0.000 1.352 127 G HN 0.255 nan 8.290 nan 0.000 0.457 128 L N 0.497 121.702 121.223 -0.031 0.000 2.455 128 L HA 0.461 4.801 4.340 -0.001 0.000 0.264 128 L C 0.230 177.091 176.870 -0.014 0.000 0.968 128 L CA -1.207 53.623 54.840 -0.016 0.000 0.827 128 L CB 2.130 44.181 42.059 -0.014 0.000 1.317 128 L HN 0.207 nan 8.230 nan 0.000 0.407 129 K N 1.939 122.337 120.400 -0.003 0.000 2.402 129 K HA 0.207 4.526 4.320 -0.001 0.000 0.285 129 K C -0.522 176.074 176.600 -0.006 0.000 1.054 129 K CA 0.060 56.344 56.287 -0.006 0.000 1.001 129 K CB 0.555 33.057 32.500 0.004 0.000 0.946 129 K HN 0.462 nan 8.250 nan 0.000 0.473 130 C N 5.216 124.501 119.300 -0.025 0.000 2.379 130 C HA 0.584 5.044 4.460 -0.001 0.000 0.323 130 C C -0.859 174.096 174.990 -0.058 0.000 1.262 130 C CA -0.843 58.155 59.018 -0.034 0.000 1.581 130 C CB 0.060 27.772 27.740 -0.048 0.000 2.221 130 C HN 0.988 nan 8.230 nan 0.000 0.497 131 R N 6.793 127.249 120.500 -0.073 0.000 2.409 131 R HA 0.719 5.058 4.340 -0.001 0.000 0.313 131 R C -0.914 175.264 176.300 -0.203 0.000 0.953 131 R CA -0.660 55.349 56.100 -0.153 0.000 0.849 131 R CB 0.742 30.927 30.300 -0.192 0.000 1.171 131 R HN 0.633 nan 8.270 nan 0.000 0.458 132 I N 2.434 122.891 120.570 -0.189 0.000 2.488 132 I HA 0.344 4.514 4.170 -0.001 0.000 0.299 132 I C -0.518 175.485 176.117 -0.191 0.000 0.984 132 I CA -1.188 60.042 61.300 -0.117 0.000 1.250 132 I CB 0.772 38.748 38.000 -0.040 0.000 1.389 132 I HN 0.571 nan 8.210 nan 0.000 0.488 133 Y N 4.640 124.974 120.300 0.056 0.000 2.328 133 Y HA 0.574 5.123 4.550 -0.001 0.000 0.337 133 Y C 0.260 176.191 175.900 0.052 0.000 0.966 133 Y CA -0.413 57.721 58.100 0.055 0.000 1.136 133 Y CB 1.665 40.164 38.460 0.064 0.000 1.170 133 Y HN 0.362 nan 8.280 nan 0.000 0.470 134 M N 1.513 121.229 119.600 0.194 0.000 2.572 134 M HA 0.497 4.976 4.480 -0.001 0.000 0.299 134 M C 0.421 176.793 176.300 0.120 0.000 1.205 134 M CA -0.541 54.837 55.300 0.130 0.000 0.876 134 M CB 2.531 35.183 32.600 0.086 0.000 1.728 134 M HN 0.820 nan 8.290 nan 0.000 0.458 135 G N 0.289 109.146 108.800 0.095 0.000 2.992 135 G HA2 0.480 4.440 3.960 -0.001 0.000 0.195 135 G HA3 0.480 4.440 3.960 -0.001 0.000 0.195 135 G C 0.704 175.644 174.900 0.066 0.000 2.032 135 G CA 0.719 45.868 45.100 0.082 0.000 0.831 135 G HN 0.730 nan 8.290 nan 0.000 0.647 136 A N -0.838 122.016 122.820 0.057 0.000 2.055 136 A HA 0.335 4.654 4.320 -0.001 0.000 0.205 136 A C 1.959 179.571 177.584 0.046 0.000 1.235 136 A CA 0.791 52.857 52.037 0.048 0.000 0.822 136 A CB -0.017 19.009 19.000 0.043 0.000 0.903 136 A HN 0.352 nan 8.150 nan 0.000 0.473 137 K N 0.993 121.422 120.400 0.049 0.000 2.520 137 K HA -0.146 4.174 4.320 -0.001 0.000 0.197 137 K C 0.634 177.262 176.600 0.046 0.000 1.044 137 K CA 0.848 57.162 56.287 0.045 0.000 0.938 137 K CB -0.139 32.389 32.500 0.046 0.000 0.767 137 K HN 0.729 nan 8.250 nan 0.000 0.481 144 P HA -0.006 nan 4.420 nan 0.000 0.220 144 P C 0.420 177.807 177.300 0.145 0.000 1.144 144 P CA 1.506 64.685 63.100 0.132 0.000 0.800 144 P CB -0.514 31.255 31.700 0.115 0.000 0.772 145 N N -1.628 117.134 118.700 0.103 0.000 2.432 145 N HA -0.003 4.737 4.740 -0.001 0.000 0.174 145 N C 1.414 176.967 175.510 0.072 0.000 1.037 145 N CA 0.078 53.169 53.050 0.069 0.000 0.892 145 N CB -0.428 38.081 38.487 0.037 0.000 1.049 145 N HN -0.098 nan 8.380 nan 0.000 0.442 146 V N 1.370 121.341 119.914 0.096 0.000 2.287 146 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 146 V C 1.976 178.146 176.094 0.127 0.000 1.053 146 V CA 1.661 64.016 62.300 0.091 0.000 1.027 146 V CB -0.661 31.220 31.823 0.097 0.000 0.646 146 V HN 0.252 nan 8.190 nan 0.000 0.447 147 F N 0.884 120.838 119.950 0.006 0.000 2.084 147 F HA -0.090 4.436 4.527 -0.001 0.000 0.296 147 F C 2.629 178.430 175.800 0.001 0.000 1.111 147 F CA 1.875 59.878 58.000 0.005 0.000 1.224 147 F CB -0.490 38.517 39.000 0.012 0.000 0.991 147 F HN -0.107 nan 8.300 nan 0.000 0.471 148 R N -0.251 120.272 120.500 0.038 0.000 2.103 148 R HA -0.239 4.100 4.340 -0.001 0.000 0.242 148 R C 2.339 178.571 176.300 -0.114 0.000 1.142 148 R CA 2.225 58.283 56.100 -0.069 0.000 0.960 148 R CB -0.376 29.930 30.300 0.010 0.000 0.858 148 R HN 0.358 nan 8.270 nan 0.000 0.439 149 M N -0.636 118.924 119.600 -0.066 0.000 2.077 149 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 149 M C 2.355 178.597 176.300 -0.096 0.000 1.070 149 M CA 1.601 56.858 55.300 -0.072 0.000 1.125 149 M CB -0.207 32.368 32.600 -0.041 0.000 1.339 149 M HN 0.102 nan 8.290 nan 0.000 0.409 150 R N 0.218 120.661 120.500 -0.095 0.000 2.082 150 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 150 R C 2.182 178.381 176.300 -0.169 0.000 1.136 150 R CA 1.282 57.319 56.100 -0.103 0.000 0.935 150 R CB -0.962 29.301 30.300 -0.062 0.000 0.842 150 R HN 0.361 nan 8.270 nan 0.000 0.430 151 L N 0.792 121.826 121.223 -0.315 0.000 2.103 151 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 151 L C 1.882 178.637 176.870 -0.191 0.000 1.080 151 L CA 1.751 56.379 54.840 -0.353 0.000 0.764 151 L CB -0.377 41.354 42.059 -0.547 0.000 0.890 151 L HN 0.354 nan 8.230 nan 0.000 0.435 152 M N -1.600 117.911 119.600 -0.149 0.000 2.608 152 M HA 0.075 4.555 4.480 -0.001 0.000 0.224 152 M C 1.304 177.558 176.300 -0.076 0.000 1.204 152 M CA 0.608 55.852 55.300 -0.093 0.000 0.984 152 M CB -0.021 32.532 32.600 -0.077 0.000 1.691 152 M HN 0.428 nan 8.290 nan 0.000 0.469 153 G N 0.290 109.041 108.800 -0.080 0.000 2.267 153 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 153 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 153 G C 0.408 175.273 174.900 -0.059 0.000 0.998 153 G CA 0.157 45.220 45.100 -0.062 0.000 0.620 153 G HN 0.710 nan 8.290 nan 0.000 0.529 154 A N 0.194 122.974 122.820 -0.067 0.000 2.547 154 A HA 0.433 4.753 4.320 -0.001 0.000 0.233 154 A C 0.590 178.137 177.584 -0.061 0.000 1.067 154 A CA 1.084 53.081 52.037 -0.066 0.000 0.763 154 A CB 0.191 19.149 19.000 -0.070 0.000 1.007 154 A HN 0.507 nan 8.150 nan 0.000 0.506 155 E N 1.889 122.048 120.200 -0.069 0.000 2.267 155 E HA 0.341 4.690 4.350 -0.001 0.000 0.241 155 E C -1.090 175.456 176.600 -0.090 0.000 0.950 155 E CA -0.389 55.968 56.400 -0.071 0.000 0.776 155 E CB 0.790 30.445 29.700 -0.076 0.000 1.207 155 E HN 0.451 nan 8.360 nan 0.000 0.436 156 V N 5.518 125.397 119.914 -0.058 0.000 2.540 156 V HA 0.048 4.168 4.120 -0.001 0.000 0.297 156 V C 0.558 176.620 176.094 -0.053 0.000 1.024 156 V CA 0.828 63.100 62.300 -0.047 0.000 1.105 156 V CB 0.300 32.120 31.823 -0.006 0.000 0.938 156 V HN 0.537 nan 8.190 nan 0.000 0.482 166 L N 1.563 122.873 121.223 0.145 0.000 2.265 166 L HA 0.440 4.780 4.340 -0.001 0.000 0.195 166 L C 2.562 179.586 176.870 0.257 0.000 1.083 166 L CA 1.939 56.883 54.840 0.174 0.000 0.798 166 L CB -0.629 41.534 42.059 0.174 0.000 0.989 166 L HN 0.829 nan 8.230 nan 0.000 0.472 167 K N -0.980 119.648 120.400 0.380 0.000 2.173 167 K HA -0.255 4.064 4.320 -0.001 0.000 0.207 167 K C 1.646 178.397 176.600 0.251 0.000 1.046 167 K CA 2.057 58.636 56.287 0.487 0.000 0.929 167 K CB -0.656 32.129 32.500 0.475 0.000 0.720 167 K HN 0.318 nan 8.250 nan 0.000 0.453 168 D N 0.754 121.256 120.400 0.171 0.000 2.120 168 D HA 0.041 4.680 4.640 -0.001 0.000 0.202 168 D C 1.990 178.322 176.300 0.054 0.000 0.972 168 D CA 1.359 55.415 54.000 0.094 0.000 0.837 168 D CB -0.166 40.678 40.800 0.073 0.000 0.989 168 D HN 0.308 nan 8.370 nan 0.000 0.469 169 A N -0.289 122.575 122.820 0.074 0.000 2.019 169 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 169 A C 2.508 180.097 177.584 0.007 0.000 1.164 169 A CA 1.160 53.221 52.037 0.039 0.000 0.644 169 A CB -0.828 18.228 19.000 0.093 0.000 0.805 169 A HN 0.415 nan 8.150 nan 0.000 0.449 170 C N -0.416 118.931 119.300 0.078 0.000 2.467 170 C HA -0.013 4.447 4.460 -0.001 0.000 0.279 170 C C 2.630 177.598 174.990 -0.036 0.000 1.347 170 C CA 0.731 59.798 59.018 0.082 0.000 1.748 170 C CB -1.248 26.639 27.740 0.245 0.000 1.977 170 C HN 0.635 nan 8.230 nan 0.000 0.501 171 N N 0.981 119.655 118.700 -0.043 0.000 2.092 171 N HA -0.096 4.644 4.740 -0.001 0.000 0.189 171 N C 1.720 177.140 175.510 -0.150 0.000 1.040 171 N CA 1.090 54.091 53.050 -0.081 0.000 0.845 171 N CB -0.547 37.919 38.487 -0.035 0.000 1.017 171 N HN 0.491 nan 8.380 nan 0.000 0.426 172 E N 1.434 121.511 120.200 -0.205 0.000 2.086 172 E HA -0.198 4.152 4.350 -0.001 0.000 0.200 172 E C 1.900 178.191 176.600 -0.514 0.000 1.012 172 E CA 1.189 57.373 56.400 -0.361 0.000 0.812 172 E CB -0.420 28.980 29.700 -0.499 0.000 0.743 172 E HN 0.336 nan 8.360 nan 0.000 0.453 173 A N 1.676 124.163 122.820 -0.555 0.000 1.851 173 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 173 A C 2.360 179.791 177.584 -0.255 0.000 1.195 173 A CA 1.343 53.153 52.037 -0.378 0.000 0.622 173 A CB -0.860 18.047 19.000 -0.156 0.000 0.831 173 A HN 0.243 nan 8.150 nan 0.000 0.444 174 L N -0.822 120.237 121.223 -0.273 0.000 2.042 174 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 174 L C 2.757 179.609 176.870 -0.030 0.000 1.076 174 L CA 2.339 57.089 54.840 -0.150 0.000 0.749 174 L CB -0.687 41.304 42.059 -0.113 0.000 0.893 174 L HN 0.580 nan 8.230 nan 0.000 0.432 175 R N 0.203 120.664 120.500 -0.065 0.000 2.088 175 R HA -0.241 4.098 4.340 -0.001 0.000 0.232 175 R C 2.158 178.478 176.300 0.032 0.000 1.136 175 R CA 2.225 58.308 56.100 -0.027 0.000 0.926 175 R CB -0.456 29.814 30.300 -0.051 0.000 0.837 175 R HN 0.373 nan 8.270 nan 0.000 0.429 176 D N -0.254 120.174 120.400 0.047 0.000 2.242 176 D HA -0.272 4.367 4.640 -0.001 0.000 0.193 176 D C 1.557 177.992 176.300 0.226 0.000 1.005 176 D CA 1.835 55.925 54.000 0.151 0.000 0.856 176 D CB -0.801 40.147 40.800 0.246 0.000 1.001 176 D HN 0.396 nan 8.370 nan 0.000 0.452 177 W N 1.649 122.965 121.300 0.027 0.000 2.275 177 W HA -0.333 4.327 4.660 -0.000 0.000 0.321 177 W C 2.930 179.526 176.519 0.129 0.000 1.269 177 W CA 3.483 60.865 57.345 0.062 0.000 1.274 177 W CB -1.383 28.047 29.460 -0.048 0.000 1.141 177 W HN 0.249 nan 8.180 nan 0.000 0.493 178 S N -0.355 115.394 115.700 0.081 0.000 2.390 178 S HA -0.202 4.267 4.470 -0.001 0.000 0.234 178 S C 1.519 176.180 174.600 0.102 0.000 1.063 178 S CA 1.922 60.087 58.200 -0.059 0.000 1.108 178 S CB -1.268 61.912 63.200 -0.033 0.000 0.975 178 S HN 0.446 nan 8.310 nan 0.000 0.442 179 G N -0.463 108.398 108.800 0.102 0.000 3.963 179 G HA2 0.537 4.497 3.960 -0.001 0.000 0.315 179 G HA3 0.537 4.497 3.960 -0.001 0.000 0.315 179 G C 0.287 175.214 174.900 0.046 0.000 1.254 179 G CA 0.261 45.405 45.100 0.073 0.000 1.395 179 G HN 1.255 nan 8.290 nan 0.000 0.538 180 S N -0.474 115.230 115.700 0.006 0.000 2.650 180 S HA -0.174 4.296 4.470 -0.001 0.000 0.140 180 S C 1.460 176.070 174.600 0.015 0.000 0.731 180 S CA 0.495 58.697 58.200 0.003 0.000 1.689 180 S CB -1.404 61.876 63.200 0.133 0.000 1.068 180 S HN 0.927 nan 8.310 nan 0.000 0.553 181 Y N 3.839 124.143 120.300 0.008 0.000 2.405 181 Y HA -0.127 4.423 4.550 -0.001 0.000 0.282 181 Y C 1.953 177.930 175.900 0.129 0.000 1.182 181 Y CA 1.495 59.625 58.100 0.050 0.000 1.312 181 Y CB -1.157 36.999 38.460 -0.505 0.000 0.971 181 Y HN 0.560 nan 8.280 nan 0.000 0.560 182 E N 0.702 120.686 120.200 -0.360 0.000 2.153 182 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 182 E C 1.681 178.281 176.600 0.001 0.000 0.988 182 E CA 1.927 58.205 56.400 -0.203 0.000 0.811 182 E CB -0.618 28.901 29.700 -0.302 0.000 0.746 182 E HN 0.722 nan 8.360 nan 0.000 0.466 183 T N -2.033 112.549 114.554 0.046 0.000 3.058 183 T HA 0.450 4.800 4.350 -0.001 0.000 0.247 183 T C 0.896 175.695 174.700 0.166 0.000 0.987 183 T CA 0.226 62.379 62.100 0.088 0.000 1.062 183 T CB 0.112 69.010 68.868 0.050 0.000 1.048 183 T HN 0.241 nan 8.240 nan 0.000 0.468 184 A N 1.408 124.364 122.820 0.227 0.000 2.310 184 A HA 0.686 5.006 4.320 -0.001 0.000 0.299 184 A C -0.606 177.261 177.584 0.471 0.000 1.147 184 A CA -0.520 51.693 52.037 0.293 0.000 0.818 184 A CB 0.190 19.353 19.000 0.271 0.000 1.096 184 A HN 0.763 nan 8.150 nan 0.000 0.495 185 H N 0.347 119.558 119.070 0.235 0.000 2.569 185 H HA 0.560 5.115 4.556 -0.001 0.000 0.357 185 H C -1.678 173.560 175.328 -0.149 0.000 1.153 185 H CA -0.573 55.579 56.048 0.175 0.000 1.193 185 H CB 1.090 30.944 29.762 0.153 0.000 1.602 185 H HN 0.613 nan 8.280 nan 0.000 0.523 186 Y N 4.417 123.797 120.300 -1.533 0.000 2.313 186 Y HA 0.301 4.851 4.550 -0.001 0.000 0.332 186 Y C -0.773 174.618 175.900 -0.848 0.000 1.071 186 Y CA -1.228 56.115 58.100 -1.263 0.000 1.169 186 Y CB 0.912 38.257 38.460 -1.859 0.000 1.192 186 Y HN 0.759 nan 8.280 nan 0.000 0.487 187 M N 8.015 127.105 119.600 -0.849 0.000 2.208 187 M HA 0.319 4.798 4.480 -0.001 0.000 0.352 187 M C -1.474 174.244 176.300 -0.969 0.000 1.137 187 M CA -0.202 54.726 55.300 -0.620 0.000 1.091 187 M CB -0.009 32.481 32.600 -0.184 0.000 1.309 187 M HN 0.591 nan 8.290 nan 0.000 0.408 188 L N 3.067 123.468 121.223 -1.369 0.000 2.525 188 L HA 0.094 4.434 4.340 -0.001 0.000 0.278 188 L C 1.267 177.649 176.870 -0.813 0.000 1.218 188 L CA 0.734 54.827 54.840 -1.246 0.000 0.878 188 L CB 0.965 42.161 42.059 -1.439 0.000 1.127 188 L HN 0.935 nan 8.230 nan 0.000 0.492 189 G N 2.289 110.532 108.800 -0.928 0.000 2.572 189 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.216 189 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.216 189 G C 0.668 175.201 174.900 -0.610 0.000 1.133 189 G CA 0.762 45.168 45.100 -1.155 0.000 0.791 189 G HN 0.617 nan 8.290 nan 0.000 0.538 190 T N -2.482 111.767 114.554 -0.509 0.000 2.647 190 T HA 0.526 4.875 4.350 -0.001 0.000 0.295 190 T C 0.004 174.568 174.700 -0.226 0.000 1.126 190 T CA 0.367 62.275 62.100 -0.321 0.000 1.040 190 T CB 1.019 69.665 68.868 -0.369 0.000 1.472 190 T HN 0.235 nan 8.240 nan 0.000 0.500 191 A N 0.501 123.255 122.820 -0.111 0.000 2.416 191 A HA 0.704 5.024 4.320 -0.001 0.000 0.252 191 A C 0.885 178.468 177.584 -0.002 0.000 1.353 191 A CA 0.591 52.596 52.037 -0.054 0.000 0.996 191 A CB -1.439 17.537 19.000 -0.041 0.000 0.961 191 A HN 0.976 nan 8.150 nan 0.000 0.523 192 A N -0.949 121.858 122.820 -0.021 0.000 3.791 192 A HA 0.886 5.206 4.320 -0.001 0.000 0.159 192 A C 1.136 178.802 177.584 0.137 0.000 1.359 192 A CA 0.037 52.136 52.037 0.102 0.000 0.899 192 A CB -0.561 18.567 19.000 0.213 0.000 1.642 192 A HN 2.111 nan 8.150 nan 0.000 0.612 193 G N -1.440 107.488 108.800 0.214 0.000 2.752 193 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.234 193 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.234 193 G C -2.838 172.233 174.900 0.284 0.000 1.367 193 G CA -0.122 45.152 45.100 0.290 0.000 0.879 193 G HN 0.855 nan 8.290 nan 0.000 0.563 194 P HA 0.207 nan 4.420 nan 0.000 0.281 194 P C 0.043 177.385 177.300 0.070 0.000 1.249 194 P CA -0.401 62.796 63.100 0.161 0.000 0.810 194 P CB 0.700 32.474 31.700 0.123 0.000 1.008 195 H N 4.065 123.092 119.070 -0.070 0.000 3.016 195 H HA -0.018 4.537 4.556 -0.001 0.000 0.345 195 H C -1.497 173.700 175.328 -0.218 0.000 1.066 195 H CA -0.617 55.351 56.048 -0.133 0.000 1.390 195 H CB 0.594 30.251 29.762 -0.174 0.000 1.344 195 H HN 0.232 nan 8.280 nan 0.000 0.605 196 P HA -0.001 nan 4.420 nan 0.000 0.263 196 P C 0.548 177.627 177.300 -0.368 0.000 1.448 196 P CA 0.036 62.569 63.100 -0.945 0.000 0.983 196 P CB -0.129 30.910 31.700 -1.102 0.000 1.481 197 Y N 1.872 122.046 120.300 -0.210 0.000 2.014 197 Y HA -0.167 4.383 4.550 -0.001 0.000 0.272 197 Y C -0.222 175.584 175.900 -0.155 0.000 1.164 197 Y CA 1.702 59.696 58.100 -0.177 0.000 1.114 197 Y CB -2.752 35.649 38.460 -0.098 0.000 0.961 197 Y HN 0.122 nan 8.280 nan 0.000 0.489 198 P HA -0.180 nan 4.420 nan 0.000 0.218 198 P C 1.568 178.909 177.300 0.069 0.000 1.154 198 P CA 2.955 66.125 63.100 0.117 0.000 0.872 198 P CB -0.223 31.631 31.700 0.257 0.000 0.790 199 T N -1.474 113.121 114.554 0.069 0.000 2.942 199 T HA 0.010 4.359 4.350 -0.001 0.000 0.265 199 T C 1.811 176.328 174.700 -0.303 0.000 1.062 199 T CA 0.721 62.824 62.100 0.006 0.000 1.139 199 T CB -0.653 68.244 68.868 0.049 0.000 0.883 199 T HN 0.067 nan 8.240 nan 0.000 0.468 200 I N 1.698 121.948 120.570 -0.534 0.000 2.163 200 I HA -0.155 4.014 4.170 -0.001 0.000 0.240 200 I C 2.685 178.439 176.117 -0.606 0.000 1.081 200 I CA 1.072 61.821 61.300 -0.917 0.000 1.353 200 I CB -0.396 37.157 38.000 -0.745 0.000 1.054 200 I HN 0.145 nan 8.210 nan 0.000 0.407 201 V N 0.008 119.761 119.914 -0.269 0.000 2.568 201 V HA -0.268 3.852 4.120 -0.001 0.000 0.253 201 V C 2.529 178.615 176.094 -0.013 0.000 1.072 201 V CA 2.050 64.295 62.300 -0.092 0.000 1.084 201 V CB -1.050 30.732 31.823 -0.068 0.000 0.676 201 V HN 0.481 nan 8.190 nan 0.000 0.469 202 R N 0.345 120.816 120.500 -0.048 0.000 2.062 202 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 202 R C 2.256 178.611 176.300 0.091 0.000 1.136 202 R CA 1.896 58.009 56.100 0.022 0.000 0.948 202 R CB -0.541 29.762 30.300 0.005 0.000 0.845 202 R HN 0.458 nan 8.270 nan 0.000 0.430 203 E N 0.166 120.397 120.200 0.052 0.000 2.160 203 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 203 E C 1.022 177.889 176.600 0.446 0.000 0.991 203 E CA 1.024 57.541 56.400 0.194 0.000 0.810 203 E CB -0.126 29.694 29.700 0.200 0.000 0.742 203 E HN 0.361 nan 8.360 nan 0.000 0.466 204 F N -0.065 120.036 119.950 0.253 0.000 2.693 204 F HA 0.200 4.726 4.527 -0.001 0.000 0.303 204 F C 1.187 177.163 175.800 0.294 0.000 1.143 204 F CA 0.366 58.571 58.000 0.342 0.000 1.389 204 F CB 0.179 39.294 39.000 0.191 0.000 1.060 204 F HN 0.008 nan 8.300 nan 0.000 0.535 205 Q N -0.767 119.255 119.800 0.370 0.000 2.036 205 Q HA 0.091 4.431 4.340 -0.001 0.000 0.208 205 Q C 1.919 178.029 176.000 0.183 0.000 0.770 205 Q CA -0.023 55.928 55.803 0.247 0.000 0.992 205 Q CB 0.599 29.461 28.738 0.208 0.000 1.209 205 Q HN 0.477 nan 8.270 nan 0.000 0.445 206 R N 0.466 121.083 120.500 0.195 0.000 2.236 206 R HA -0.021 4.318 4.340 -0.001 0.000 0.208 206 R C 1.318 177.674 176.300 0.094 0.000 1.036 206 R CA 0.982 57.164 56.100 0.136 0.000 1.001 206 R CB -0.149 30.238 30.300 0.145 0.000 0.896 206 R HN -0.013 nan 8.270 nan 0.000 0.464 207 M N 0.576 120.233 119.600 0.096 0.000 2.374 207 M HA 0.061 4.541 4.480 -0.001 0.000 0.264 207 M C 1.814 178.133 176.300 0.033 0.000 1.067 207 M CA 1.338 56.663 55.300 0.041 0.000 1.103 207 M CB -0.408 32.194 32.600 0.003 0.000 1.402 207 M HN 0.066 nan 8.290 nan 0.000 0.444 208 I N 0.799 121.404 120.570 0.059 0.000 2.118 208 I HA -0.244 3.925 4.170 -0.001 0.000 0.241 208 I C 2.626 178.784 176.117 0.068 0.000 1.070 208 I CA 1.757 63.096 61.300 0.065 0.000 1.327 208 I CB -1.150 36.899 38.000 0.082 0.000 1.034 208 I HN 0.482 nan 8.210 nan 0.000 0.405 209 G N -0.040 108.796 108.800 0.061 0.000 2.394 209 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 209 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 209 G C 1.490 176.319 174.900 -0.118 0.000 1.165 209 G CA 0.410 45.529 45.100 0.032 0.000 0.784 209 G HN 0.411 nan 8.290 nan 0.000 0.535 210 E N 0.461 120.599 120.200 -0.104 0.000 2.085 210 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 210 E C 2.364 178.926 176.600 -0.062 0.000 0.994 210 E CA 1.245 57.577 56.400 -0.114 0.000 0.801 210 E CB -0.113 29.555 29.700 -0.053 0.000 0.743 210 E HN 0.550 nan 8.360 nan 0.000 0.453 211 E N -0.036 120.153 120.200 -0.018 0.000 2.072 211 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 211 E C 2.150 178.764 176.600 0.024 0.000 0.985 211 E CA 1.356 57.757 56.400 0.002 0.000 0.801 211 E CB 0.042 29.748 29.700 0.011 0.000 0.750 211 E HN 0.150 nan 8.360 nan 0.000 0.452 212 T N 1.141 115.731 114.554 0.061 0.000 2.720 212 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 212 T C 1.744 176.545 174.700 0.167 0.000 1.037 212 T CA 1.020 63.195 62.100 0.126 0.000 1.144 212 T CB -0.049 68.966 68.868 0.245 0.000 0.864 212 T HN 0.047 nan 8.240 nan 0.000 0.444 213 K N 0.880 121.370 120.400 0.150 0.000 1.985 213 K HA -0.039 4.281 4.320 -0.001 0.000 0.210 213 K C 2.651 179.298 176.600 0.077 0.000 1.047 213 K CA 1.391 57.785 56.287 0.179 0.000 0.932 213 K CB -0.459 31.964 32.500 -0.128 0.000 0.716 213 K HN 0.294 nan 8.250 nan 0.000 0.439 214 A N 1.213 124.043 122.820 0.017 0.000 1.908 214 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 214 A C 2.119 179.702 177.584 -0.001 0.000 1.181 214 A CA 1.709 53.749 52.037 0.005 0.000 0.627 214 A CB -0.573 18.423 19.000 -0.006 0.000 0.818 214 A HN 0.454 nan 8.150 nan 0.000 0.445 215 Q N -0.996 118.800 119.800 -0.006 0.000 1.993 215 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 215 Q C 2.106 178.054 176.000 -0.087 0.000 0.984 215 Q CA 1.498 57.281 55.803 -0.033 0.000 0.837 215 Q CB -0.271 28.450 28.738 -0.028 0.000 0.902 215 Q HN 0.566 nan 8.270 nan 0.000 0.423 216 I N 0.662 121.158 120.570 -0.122 0.000 2.208 216 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 216 I C 1.928 177.981 176.117 -0.108 0.000 1.097 216 I CA 1.177 62.348 61.300 -0.216 0.000 1.363 216 I CB -0.646 37.244 38.000 -0.182 0.000 1.051 216 I HN 0.311 nan 8.210 nan 0.000 0.413 217 L N 0.351 121.554 121.223 -0.033 0.000 2.187 217 L HA -0.233 4.106 4.340 -0.001 0.000 0.213 217 L C 2.103 178.964 176.870 -0.014 0.000 1.100 217 L CA 1.739 56.575 54.840 -0.008 0.000 0.765 217 L CB -1.362 40.707 42.059 0.016 0.000 0.904 217 L HN 0.270 nan 8.230 nan 0.000 0.437 218 D N -1.026 119.359 120.400 -0.024 0.000 2.144 218 D HA -0.106 4.534 4.640 -0.001 0.000 0.207 218 D C 2.054 178.349 176.300 -0.008 0.000 0.970 218 D CA 0.854 54.847 54.000 -0.011 0.000 0.853 218 D CB 0.288 41.084 40.800 -0.007 0.000 1.007 218 D HN 0.065 nan 8.370 nan 0.000 0.469 219 K N -0.100 120.283 120.400 -0.029 0.000 2.148 219 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 219 K C 0.790 177.408 176.600 0.029 0.000 1.050 219 K CA 1.005 57.299 56.287 0.012 0.000 0.942 219 K CB 0.131 32.631 32.500 0.000 0.000 0.724 219 K HN 0.162 nan 8.250 nan 0.000 0.446 220 E N -1.198 118.994 120.200 -0.013 0.000 2.846 220 E HA 0.144 4.493 4.350 -0.001 0.000 0.211 220 E C -0.003 176.598 176.600 0.003 0.000 0.975 220 E CA 0.077 56.484 56.400 0.012 0.000 1.211 220 E CB 1.212 30.924 29.700 0.021 0.000 1.052 220 E HN 0.319 nan 8.360 nan 0.000 0.487 221 G N 2.487 111.286 108.800 -0.001 0.000 2.473 221 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.307 221 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.307 221 G C 0.242 175.145 174.900 0.005 0.000 0.937 221 G CA 1.368 46.470 45.100 0.004 0.000 0.947 221 G HN 0.106 nan 8.290 nan 0.000 0.513 222 R N -0.886 119.613 120.500 -0.002 0.000 2.579 222 R HA 0.312 4.651 4.340 -0.001 0.000 0.260 222 R C -0.086 176.208 176.300 -0.011 0.000 1.103 222 R CA -0.918 55.182 56.100 -0.000 0.000 0.942 222 R CB 0.645 30.945 30.300 -0.000 0.000 1.251 222 R HN 0.136 nan 8.270 nan 0.000 0.450 223 L N 4.637 125.859 121.223 -0.003 0.000 2.467 223 L HA 0.296 4.636 4.340 -0.001 0.000 0.270 223 L C -1.523 175.293 176.870 -0.090 0.000 1.205 223 L CA -1.566 53.259 54.840 -0.025 0.000 0.828 223 L CB 0.177 42.236 42.059 0.002 0.000 1.101 223 L HN 0.439 nan 8.230 nan 0.000 0.479 224 P HA 0.026 nan 4.420 nan 0.000 0.272 224 P C -0.385 176.822 177.300 -0.154 0.000 1.240 224 P CA -0.292 62.711 63.100 -0.161 0.000 0.791 224 P CB 0.909 32.475 31.700 -0.223 0.000 0.978 225 D N -0.407 119.933 120.400 -0.101 0.000 2.120 225 D HA 0.079 4.718 4.640 -0.001 0.000 0.202 225 D C 0.729 176.957 176.300 -0.120 0.000 0.972 225 D CA 1.379 55.328 54.000 -0.087 0.000 0.837 225 D CB 0.147 40.918 40.800 -0.048 0.000 0.989 225 D HN 0.489 nan 8.370 nan 0.000 0.469 226 A N -0.460 122.288 122.820 -0.121 0.000 2.594 226 A HA 0.589 4.909 4.320 -0.001 0.000 0.291 226 A C -1.475 176.030 177.584 -0.132 0.000 1.105 226 A CA -0.521 51.432 52.037 -0.139 0.000 0.694 226 A CB 1.985 20.934 19.000 -0.084 0.000 1.291 226 A HN -0.114 nan 8.150 nan 0.000 0.410 227 V N 1.607 121.443 119.914 -0.130 0.000 2.447 227 V HA 0.393 4.513 4.120 -0.001 0.000 0.292 227 V C -1.012 175.131 176.094 0.081 0.000 1.021 227 V CA -0.138 62.144 62.300 -0.031 0.000 0.850 227 V CB 0.993 32.799 31.823 -0.029 0.000 1.005 227 V HN 0.667 nan 8.190 nan 0.000 0.426 228 I N 3.824 124.447 120.570 0.088 0.000 2.440 228 I HA 0.831 5.000 4.170 -0.001 0.000 0.294 228 I C 0.453 176.632 176.117 0.103 0.000 0.995 228 I CA -0.041 61.317 61.300 0.096 0.000 1.306 228 I CB 1.680 39.728 38.000 0.081 0.000 1.407 228 I HN 0.733 nan 8.210 nan 0.000 0.501 229 A N 3.934 126.792 122.820 0.063 0.000 2.513 229 A HA 0.579 4.899 4.320 -0.001 0.000 0.296 229 A C -0.319 177.214 177.584 -0.085 0.000 1.052 229 A CA -0.827 51.184 52.037 -0.043 0.000 0.714 229 A CB 0.514 19.411 19.000 -0.171 0.000 1.279 229 A HN 0.999 nan 8.150 nan 0.000 0.397 230 C N 0.900 120.155 119.300 -0.076 0.000 2.705 230 C HA 0.748 5.207 4.460 -0.001 0.000 0.382 230 C C 0.214 175.124 174.990 -0.133 0.000 1.322 230 C CA -0.320 58.653 59.018 -0.074 0.000 2.290 230 C CB -0.025 27.684 27.740 -0.052 0.000 2.650 230 C HN 0.881 nan 8.230 nan 0.000 0.695 231 V N 3.403 123.245 119.914 -0.119 0.000 2.488 231 V HA 0.586 4.706 4.120 -0.001 0.000 0.293 231 V C 0.792 176.831 176.094 -0.091 0.000 1.027 231 V CA 0.659 62.883 62.300 -0.128 0.000 0.862 231 V CB 1.090 32.824 31.823 -0.149 0.000 1.008 231 V HN 1.257 nan 8.190 nan 0.000 0.428 232 G N 2.772 111.538 108.800 -0.056 0.000 2.727 232 G HA2 0.348 4.308 3.960 -0.001 0.000 0.203 232 G HA3 0.348 4.308 3.960 -0.001 0.000 0.203 232 G C 1.016 175.985 174.900 0.115 0.000 1.117 232 G CA 0.916 46.011 45.100 -0.009 0.000 0.817 232 G HN 0.894 nan 8.290 nan 0.000 0.553 233 G N -1.528 107.324 108.800 0.088 0.000 2.535 233 G HA2 0.412 4.371 3.960 -0.001 0.000 0.191 233 G HA3 0.412 4.371 3.960 -0.001 0.000 0.191 233 G C 1.000 175.988 174.900 0.147 0.000 1.242 233 G CA 0.916 46.123 45.100 0.178 0.000 0.797 233 G HN 1.478 nan 8.290 nan 0.000 0.863 234 G N 0.482 109.337 108.800 0.091 0.000 2.179 234 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 234 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 234 G C 1.578 176.606 174.900 0.213 0.000 0.990 234 G CA 1.354 46.596 45.100 0.236 0.000 0.646 234 G HN 1.416 nan 8.290 nan 0.000 0.517 235 S N 1.230 116.986 115.700 0.093 0.000 2.356 235 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 235 S C 2.122 176.781 174.600 0.099 0.000 1.032 235 S CA 2.175 60.433 58.200 0.097 0.000 1.005 235 S CB -0.437 62.835 63.200 0.120 0.000 0.867 235 S HN 1.230 nan 8.310 nan 0.000 0.449 236 N N 2.190 120.885 118.700 -0.009 0.000 2.216 236 N HA 0.091 4.831 4.740 -0.001 0.000 0.183 236 N C 1.824 177.187 175.510 -0.245 0.000 1.017 236 N CA 1.566 54.422 53.050 -0.324 0.000 0.861 236 N CB -0.815 37.014 38.487 -1.096 0.000 0.986 236 N HN 0.496 nan 8.380 nan 0.000 0.428 237 A N 0.837 123.493 122.820 -0.273 0.000 1.851 237 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 237 A C 2.275 179.497 177.584 -0.603 0.000 1.195 237 A CA 1.593 53.309 52.037 -0.536 0.000 0.622 237 A CB -1.132 17.528 19.000 -0.567 0.000 0.831 237 A HN 0.386 nan 8.150 nan 0.000 0.444 238 I N 0.345 120.815 120.570 -0.167 0.000 2.454 238 I HA -0.121 4.048 4.170 -0.001 0.000 0.254 238 I C 2.228 178.346 176.117 0.001 0.000 1.156 238 I CA 1.311 62.568 61.300 -0.072 0.000 1.433 238 I CB -0.583 37.315 38.000 -0.169 0.000 1.082 238 I HN 0.247 nan 8.210 nan 0.000 0.432 239 G N -0.057 108.739 108.800 -0.006 0.000 2.408 239 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 239 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 239 G C 1.620 176.570 174.900 0.084 0.000 1.150 239 G CA 1.017 46.154 45.100 0.061 0.000 0.776 239 G HN 0.434 nan 8.290 nan 0.000 0.542 240 M N -0.570 119.066 119.600 0.060 0.000 2.287 240 M HA 0.282 4.762 4.480 -0.001 0.000 0.266 240 M C 1.975 178.534 176.300 0.431 0.000 1.079 240 M CA 0.920 56.335 55.300 0.192 0.000 1.146 240 M CB -0.165 32.521 32.600 0.144 0.000 1.374 240 M HN 0.069 nan 8.290 nan 0.000 0.435 241 F N 0.886 120.939 119.950 0.171 0.000 2.039 241 F HA 0.046 4.573 4.527 -0.001 0.000 0.294 241 F C 2.555 178.450 175.800 0.158 0.000 1.130 241 F CA 0.727 58.841 58.000 0.190 0.000 1.189 241 F CB -1.974 37.119 39.000 0.154 0.000 0.983 241 F HN 0.299 nan 8.300 nan 0.000 0.471 242 A N 0.602 123.608 122.820 0.310 0.000 1.883 242 A HA -0.446 3.873 4.320 -0.001 0.000 0.269 242 A C 1.902 179.542 177.584 0.093 0.000 2.559 242 A CA 2.888 55.024 52.037 0.164 0.000 0.908 242 A CB -1.716 17.351 19.000 0.112 0.000 0.807 242 A HN 0.416 nan 8.150 nan 0.000 0.505 243 D N -2.505 117.883 120.400 -0.019 0.000 2.411 243 D HA -0.043 4.596 4.640 -0.001 0.000 0.226 243 D C 0.945 177.070 176.300 -0.292 0.000 0.988 243 D CA 0.868 54.757 54.000 -0.186 0.000 0.938 243 D CB -0.136 40.466 40.800 -0.331 0.000 0.883 243 D HN 0.443 nan 8.370 nan 0.000 0.525 244 F N -0.972 119.023 119.950 0.074 0.000 2.706 244 F HA 0.309 4.836 4.527 -0.001 0.000 0.308 244 F C 1.539 177.346 175.800 0.012 0.000 1.095 244 F CA -0.388 57.633 58.000 0.034 0.000 1.244 244 F CB 0.019 39.032 39.000 0.021 0.000 1.063 244 F HN -0.045 nan 8.300 nan 0.000 0.582 245 I N 0.455 121.133 120.570 0.181 0.000 2.118 245 I HA -0.387 3.783 4.170 -0.001 0.000 0.241 245 I C 2.066 178.241 176.117 0.097 0.000 1.070 245 I CA 1.462 62.832 61.300 0.116 0.000 1.327 245 I CB -0.383 37.691 38.000 0.123 0.000 1.034 245 I HN 0.075 nan 8.210 nan 0.000 0.405 246 N N 0.438 119.196 118.700 0.096 0.000 2.443 246 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 246 N C -0.004 175.555 175.510 0.081 0.000 1.037 246 N CA 0.902 54.000 53.050 0.079 0.000 0.896 246 N CB -0.337 38.191 38.487 0.067 0.000 0.959 246 N HN 0.344 nan 8.380 nan 0.000 0.442 247 D N 0.359 120.829 120.400 0.115 0.000 2.494 247 D HA 0.059 4.699 4.640 -0.001 0.000 0.217 247 D C 1.077 177.414 176.300 0.063 0.000 1.153 247 D CA 0.056 54.124 54.000 0.114 0.000 0.954 247 D CB 0.703 41.634 40.800 0.218 0.000 1.034 247 D HN 0.250 nan 8.370 nan 0.000 0.518 248 T N -1.315 113.260 114.554 0.035 0.000 2.803 248 T HA -0.207 4.142 4.350 -0.001 0.000 0.269 248 T C 1.975 176.666 174.700 -0.015 0.000 1.052 248 T CA 1.112 63.216 62.100 0.007 0.000 1.136 248 T CB -0.078 68.795 68.868 0.009 0.000 0.864 248 T HN 0.217 nan 8.240 nan 0.000 0.467 249 S N 1.607 117.301 115.700 -0.010 0.000 2.359 249 S HA -0.028 4.441 4.470 -0.001 0.000 0.224 249 S C 1.284 175.848 174.600 -0.061 0.000 1.035 249 S CA 0.681 58.864 58.200 -0.027 0.000 1.018 249 S CB -1.057 62.133 63.200 -0.016 0.000 0.876 249 S HN 0.647 nan 8.310 nan 0.000 0.448 250 V N 2.518 122.382 119.914 -0.085 0.000 2.572 250 V HA 0.623 4.742 4.120 -0.001 0.000 0.291 250 V C 0.459 176.450 176.094 -0.173 0.000 1.039 250 V CA -0.304 61.895 62.300 -0.167 0.000 1.055 250 V CB 0.367 32.004 31.823 -0.309 0.000 0.969 250 V HN 0.331 nan 8.190 nan 0.000 0.482 251 G N 5.831 114.521 108.800 -0.184 0.000 2.451 251 G HA2 0.594 4.554 3.960 -0.001 0.000 0.303 251 G HA3 0.594 4.554 3.960 -0.001 0.000 0.303 251 G C -1.177 173.540 174.900 -0.305 0.000 1.166 251 G CA -0.769 44.209 45.100 -0.203 0.000 0.884 251 G HN 0.707 nan 8.290 nan 0.000 0.514 252 L N 1.161 122.127 121.223 -0.428 0.000 2.319 252 L HA 0.504 4.843 4.340 -0.001 0.000 0.281 252 L C -0.294 176.192 176.870 -0.639 0.000 1.005 252 L CA -0.835 53.529 54.840 -0.794 0.000 0.828 252 L CB 1.279 42.510 42.059 -1.380 0.000 1.227 252 L HN 0.324 nan 8.230 nan 0.000 0.415 253 I N 2.370 122.728 120.570 -0.353 0.000 2.389 253 I HA 0.648 4.817 4.170 -0.001 0.000 0.288 253 I C 0.685 176.746 176.117 -0.092 0.000 0.999 253 I CA -0.102 61.037 61.300 -0.269 0.000 1.129 253 I CB 1.961 39.838 38.000 -0.205 0.000 1.288 253 I HN 0.659 nan 8.210 nan 0.000 0.444 254 G N 5.275 113.860 108.800 -0.358 0.000 2.371 254 G HA2 0.640 4.600 3.960 -0.001 0.000 0.326 254 G HA3 0.640 4.600 3.960 -0.001 0.000 0.326 254 G C -1.050 173.817 174.900 -0.055 0.000 1.127 254 G CA -0.430 44.579 45.100 -0.152 0.000 0.885 254 G HN 0.339 nan 8.290 nan 0.000 0.477 255 V N 2.307 122.208 119.914 -0.021 0.000 2.407 255 V HA 0.323 4.443 4.120 -0.001 0.000 0.291 255 V C -0.257 175.845 176.094 0.013 0.000 1.018 255 V CA -0.766 61.529 62.300 -0.008 0.000 0.842 255 V CB 1.217 33.039 31.823 -0.002 0.000 0.996 255 V HN 0.841 nan 8.190 nan 0.000 0.426 256 E N 6.437 126.660 120.200 0.038 0.000 2.242 256 E HA 0.394 4.743 4.350 -0.001 0.000 0.275 256 E C -2.590 174.014 176.600 0.007 0.000 1.002 256 E CA -2.206 54.192 56.400 -0.002 0.000 0.841 256 E CB 1.439 31.154 29.700 0.025 0.000 1.109 256 E HN 0.409 nan 8.360 nan 0.000 0.394 257 P HA -0.009 nan 4.420 nan 0.000 0.270 257 P C 0.254 177.613 177.300 0.098 0.000 1.242 257 P CA 0.133 63.202 63.100 -0.053 0.000 0.768 257 P CB 0.792 32.347 31.700 -0.242 0.000 0.820 258 G N 2.905 111.806 108.800 0.168 0.000 2.920 258 G HA2 0.210 4.170 3.960 -0.001 0.000 0.208 258 G HA3 0.210 4.170 3.960 -0.001 0.000 0.208 258 G C 1.019 176.046 174.900 0.213 0.000 1.159 258 G CA 0.494 45.672 45.100 0.130 0.000 0.784 258 G HN 0.773 nan 8.290 nan 0.000 0.535 259 G N 0.780 109.735 108.800 0.259 0.000 2.651 259 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.315 259 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.315 259 G C 0.789 175.922 174.900 0.388 0.000 1.258 259 G CA 0.769 46.108 45.100 0.399 0.000 1.002 259 G HN 0.591 nan 8.290 nan 0.000 0.551 260 H N 1.833 121.040 119.070 0.227 0.000 2.547 260 H HA 0.411 4.966 4.556 -0.001 0.000 0.266 260 H C 1.334 176.692 175.328 0.049 0.000 0.988 260 H CA 0.269 56.356 56.048 0.064 0.000 1.147 260 H CB 0.065 29.776 29.762 -0.086 0.000 1.365 260 H HN 1.432 nan 8.280 nan 0.000 0.589 261 G N 0.332 109.235 108.800 0.170 0.000 2.801 261 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.648 261 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.648 261 G C 0.191 175.078 174.900 -0.022 0.000 1.415 261 G CA -0.714 44.422 45.100 0.060 0.000 0.887 261 G HN -0.006 nan 8.290 nan 0.000 0.627 262 I N 1.465 121.908 120.570 -0.212 0.000 2.151 262 I HA -0.187 3.983 4.170 -0.001 0.000 0.243 262 I C 2.557 178.555 176.117 -0.198 0.000 1.080 262 I CA 2.432 63.415 61.300 -0.528 0.000 1.339 262 I CB -1.109 36.513 38.000 -0.631 0.000 1.039 262 I HN 0.836 nan 8.210 nan 0.000 0.409 263 E N 0.568 120.721 120.200 -0.077 0.000 2.515 263 E HA -0.130 4.219 4.350 -0.001 0.000 0.201 263 E C 1.617 178.233 176.600 0.027 0.000 1.071 263 E CA 1.099 57.495 56.400 -0.006 0.000 0.880 263 E CB -0.850 28.852 29.700 0.003 0.000 0.828 263 E HN 0.649 nan 8.360 nan 0.000 0.540 264 T N -4.384 110.198 114.554 0.047 0.000 3.015 264 T HA 0.382 4.731 4.350 -0.001 0.000 0.250 264 T C 1.760 176.518 174.700 0.096 0.000 1.057 264 T CA 0.338 62.481 62.100 0.070 0.000 1.066 264 T CB 0.249 69.171 68.868 0.090 0.000 0.959 264 T HN 0.358 nan 8.240 nan 0.000 0.488 265 G N 1.384 110.285 108.800 0.170 0.000 2.268 265 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.240 265 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.240 265 G C 0.089 175.078 174.900 0.149 0.000 1.010 265 G CA 0.148 45.366 45.100 0.196 0.000 0.618 265 G HN 0.591 nan 8.290 nan 0.000 0.516 266 E N 2.169 122.436 120.200 0.111 0.000 2.028 266 E HA 0.424 4.773 4.350 -0.001 0.000 0.275 266 E C 0.725 177.377 176.600 0.086 0.000 1.171 266 E CA -0.202 56.182 56.400 -0.026 0.000 1.186 266 E CB -0.093 29.467 29.700 -0.234 0.000 1.256 266 E HN 0.810 nan 8.360 nan 0.000 0.474 267 H N -1.881 117.208 119.070 0.032 0.000 3.220 267 H HA 0.727 5.283 4.556 -0.001 0.000 0.299 267 H C -0.070 175.268 175.328 0.017 0.000 1.604 267 H CA -1.502 54.575 56.048 0.048 0.000 1.260 267 H CB 1.156 30.906 29.762 -0.021 0.000 1.846 267 H HN 0.144 nan 8.280 nan 0.000 0.632 268 G N -0.606 108.206 108.800 0.021 0.000 4.632 268 G HA2 0.508 4.467 3.960 -0.001 0.000 0.244 268 G HA3 0.508 4.467 3.960 -0.001 0.000 0.244 268 G C -0.784 174.123 174.900 0.012 0.000 1.070 268 G CA 0.210 45.263 45.100 -0.078 0.000 0.791 268 G HN 0.755 nan 8.290 nan 0.000 0.544 269 A N 1.843 124.759 122.820 0.160 0.000 2.978 269 A HA 0.723 5.042 4.320 -0.001 0.000 0.341 269 A C -1.323 176.352 177.584 0.152 0.000 1.105 269 A CA -1.286 50.833 52.037 0.137 0.000 0.819 269 A CB 1.325 20.406 19.000 0.135 0.000 1.080 269 A HN 0.159 nan 8.150 nan 0.000 0.476 270 P HA -0.131 nan 4.420 nan 0.000 0.222 270 P C 1.593 178.893 177.300 0.000 0.000 1.153 270 P CA 0.318 63.429 63.100 0.019 0.000 0.798 270 P CB 0.237 31.896 31.700 -0.069 0.000 0.796 271 L N 0.275 121.464 121.223 -0.056 0.000 2.043 271 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 271 L C 1.671 178.490 176.870 -0.085 0.000 1.075 271 L CA 2.191 56.943 54.840 -0.148 0.000 0.752 271 L CB -1.009 40.878 42.059 -0.288 0.000 0.891 271 L HN -0.007 nan 8.230 nan 0.000 0.432 272 K N -2.134 118.292 120.400 0.044 0.000 2.374 272 K HA 0.145 4.465 4.320 -0.001 0.000 0.202 272 K C 0.058 176.581 176.600 -0.130 0.000 1.040 272 K CA -0.012 56.286 56.287 0.019 0.000 1.085 272 K CB 0.616 33.186 32.500 0.116 0.000 0.873 272 K HN 0.504 nan 8.250 nan 0.000 0.539 273 H N -1.508 117.588 119.070 0.043 0.000 3.038 273 H HA 0.134 4.689 4.556 -0.001 0.000 0.238 273 H C 0.640 176.027 175.328 0.098 0.000 1.246 273 H CA -0.182 55.916 56.048 0.084 0.000 0.966 273 H CB 1.363 31.203 29.762 0.129 0.000 2.394 273 H HN 0.166 nan 8.280 nan 0.000 0.633 274 G N 0.703 109.581 108.800 0.129 0.000 2.651 274 G HA2 0.234 4.193 3.960 -0.001 0.000 0.226 274 G HA3 0.234 4.193 3.960 -0.001 0.000 0.226 274 G C 0.209 175.140 174.900 0.051 0.000 1.542 274 G CA -0.165 44.980 45.100 0.074 0.000 0.868 274 G HN 0.187 nan 8.290 nan 0.000 0.588 275 R N -0.553 119.973 120.500 0.044 0.000 6.887 275 R HA -0.108 4.232 4.340 -0.001 0.000 0.262 275 R C -1.134 175.204 176.300 0.062 0.000 0.791 275 R CA -0.320 55.809 56.100 0.049 0.000 1.714 275 R CB -0.947 29.373 30.300 0.035 0.000 1.334 275 R HN 0.307 nan 8.270 nan 0.000 0.826 276 V N 3.945 123.922 119.914 0.104 0.000 2.726 276 V HA 0.199 4.318 4.120 -0.001 0.000 0.304 276 V C 1.432 177.571 176.094 0.075 0.000 1.115 276 V CA 1.711 64.095 62.300 0.141 0.000 1.264 276 V CB 0.708 32.655 31.823 0.206 0.000 0.867 276 V HN 0.813 nan 8.190 nan 0.000 0.498 277 G N 4.587 113.426 108.800 0.065 0.000 2.975 277 G HA2 0.748 4.707 3.960 -0.001 0.000 0.291 277 G HA3 0.748 4.707 3.960 -0.001 0.000 0.291 277 G C -1.262 173.635 174.900 -0.005 0.000 1.334 277 G CA -0.836 44.275 45.100 0.018 0.000 0.843 277 G HN 0.542 nan 8.290 nan 0.000 0.548 278 I N 0.644 121.195 120.570 -0.033 0.000 2.476 278 I HA 0.475 4.645 4.170 -0.001 0.000 0.281 278 I C -1.526 174.638 176.117 0.078 0.000 1.040 278 I CA -0.433 60.811 61.300 -0.093 0.000 1.094 278 I CB 1.607 39.450 38.000 -0.262 0.000 1.219 278 I HN 0.460 nan 8.210 nan 0.000 0.450 279 Y N 5.521 125.776 120.300 -0.076 0.000 2.713 279 Y HA 0.381 4.931 4.550 -0.001 0.000 0.335 279 Y C -0.328 175.599 175.900 0.044 0.000 1.222 279 Y CA -1.371 56.643 58.100 -0.142 0.000 1.061 279 Y CB 1.164 39.417 38.460 -0.344 0.000 1.314 279 Y HN 0.439 nan 8.280 nan 0.000 0.453 280 F N 1.276 120.960 119.950 -0.444 0.000 3.057 280 F HA -0.128 4.398 4.527 -0.001 0.000 0.287 280 F C 1.340 177.138 175.800 -0.003 0.000 0.834 280 F CA 1.669 59.555 58.000 -0.191 0.000 1.147 280 F CB -1.585 37.462 39.000 0.078 0.000 1.245 280 F HN 1.121 nan 8.300 nan 0.000 0.509 281 G N -0.190 108.670 108.800 0.100 0.000 2.168 281 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.257 281 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.257 281 G C 0.138 175.198 174.900 0.267 0.000 0.997 281 G CA 0.701 45.915 45.100 0.190 0.000 0.708 281 G HN 1.026 nan 8.290 nan 0.000 0.520 282 M N -3.051 116.694 119.600 0.241 0.000 2.683 282 M HA 0.787 5.266 4.480 -0.001 0.000 0.274 282 M C -0.992 175.356 176.300 0.080 0.000 1.272 282 M CA -1.258 54.175 55.300 0.221 0.000 0.833 282 M CB 1.843 34.589 32.600 0.243 0.000 1.708 282 M HN -0.144 nan 8.290 nan 0.000 0.463 283 K N 1.502 121.965 120.400 0.105 0.000 2.464 283 K HA 0.822 5.141 4.320 -0.001 0.000 0.252 283 K C -1.831 174.958 176.600 0.316 0.000 1.000 283 K CA -0.017 56.314 56.287 0.074 0.000 0.951 283 K CB 1.509 34.033 32.500 0.040 0.000 1.183 283 K HN 0.902 nan 8.250 nan 0.000 0.445 284 A N 4.657 127.648 122.820 0.284 0.000 2.557 284 A HA 0.640 4.959 4.320 -0.001 0.000 0.292 284 A C -2.962 174.728 177.584 0.178 0.000 1.139 284 A CA -1.236 51.000 52.037 0.332 0.000 0.665 284 A CB 1.283 20.381 19.000 0.162 0.000 1.285 284 A HN 0.371 nan 8.150 nan 0.000 0.433 285 P HA 0.407 nan 4.420 nan 0.000 0.267 285 P C -0.640 176.659 177.300 -0.001 0.000 1.200 285 P CA 0.578 63.695 63.100 0.028 0.000 0.772 285 P CB 0.294 31.961 31.700 -0.055 0.000 0.855 286 M N 0.882 120.486 119.600 0.006 0.000 2.721 286 M HA 0.417 4.897 4.480 -0.001 0.000 0.271 286 M C -0.691 175.597 176.300 -0.019 0.000 1.259 286 M CA -0.793 54.499 55.300 -0.013 0.000 0.835 286 M CB 1.762 34.385 32.600 0.038 0.000 1.689 286 M HN 0.081 nan 8.290 nan 0.000 0.470 287 M N 3.296 122.872 119.600 -0.039 0.000 2.365 287 M HA 0.281 4.760 4.480 -0.001 0.000 0.350 287 M C -0.511 175.765 176.300 -0.039 0.000 1.274 287 M CA 0.133 55.404 55.300 -0.048 0.000 1.252 287 M CB -0.064 32.485 32.600 -0.085 0.000 1.297 287 M HN 0.579 nan 8.290 nan 0.000 0.438 288 Q N 1.686 121.467 119.800 -0.032 0.000 2.451 288 Q HA 0.600 4.939 4.340 -0.001 0.000 0.281 288 Q C -0.426 175.555 176.000 -0.032 0.000 1.099 288 Q CA -0.747 55.029 55.803 -0.045 0.000 0.806 288 Q CB 1.795 30.499 28.738 -0.057 0.000 1.419 288 Q HN 0.551 nan 8.270 nan 0.000 0.427 289 T N -1.682 112.848 114.554 -0.039 0.000 2.667 289 T HA 0.313 4.662 4.350 -0.001 0.000 0.305 289 T C 1.315 176.003 174.700 -0.019 0.000 1.022 289 T CA 0.313 62.398 62.100 -0.026 0.000 0.995 289 T CB 0.380 69.230 68.868 -0.031 0.000 1.026 289 T HN 0.759 nan 8.240 nan 0.000 0.527 290 A N 0.796 123.609 122.820 -0.011 0.000 2.019 290 A HA 0.008 4.328 4.320 -0.001 0.000 0.219 290 A C 1.494 179.071 177.584 -0.013 0.000 1.164 290 A CA 1.608 53.641 52.037 -0.007 0.000 0.644 290 A CB -0.927 18.072 19.000 -0.002 0.000 0.805 290 A HN 0.975 nan 8.150 nan 0.000 0.449 291 D N -3.512 116.875 120.400 -0.021 0.000 2.643 291 D HA 0.399 5.038 4.640 -0.001 0.000 0.244 291 D C 0.846 177.124 176.300 -0.038 0.000 1.257 291 D CA 0.406 54.392 54.000 -0.024 0.000 0.831 291 D CB -0.327 40.460 40.800 -0.022 0.000 1.043 291 D HN 0.580 nan 8.370 nan 0.000 0.488 292 G N 0.031 108.804 108.800 -0.045 0.000 2.176 292 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.232 292 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.232 292 G C -0.007 174.828 174.900 -0.108 0.000 0.986 292 G CA -0.427 44.632 45.100 -0.068 0.000 0.643 292 G HN 0.323 nan 8.290 nan 0.000 0.522 293 Q N 1.106 120.847 119.800 -0.098 0.000 2.295 293 Q HA 0.367 4.706 4.340 -0.001 0.000 0.259 293 Q C 1.066 176.984 176.000 -0.136 0.000 0.976 293 Q CA -0.267 55.460 55.803 -0.126 0.000 0.923 293 Q CB 1.062 29.747 28.738 -0.088 0.000 1.185 293 Q HN 0.449 nan 8.270 nan 0.000 0.410 294 I N 2.479 122.920 120.570 -0.215 0.000 2.710 294 I HA -0.061 4.108 4.170 -0.001 0.000 0.286 294 I C 1.077 177.142 176.117 -0.087 0.000 1.181 294 I CA 0.798 61.992 61.300 -0.177 0.000 1.430 294 I CB -0.204 37.611 38.000 -0.308 0.000 1.367 294 I HN 0.521 nan 8.210 nan 0.000 0.577 295 E N 4.148 124.322 120.200 -0.043 0.000 2.412 295 E HA 0.511 4.860 4.350 -0.001 0.000 0.255 295 E C -0.794 175.804 176.600 -0.004 0.000 0.933 295 E CA -0.862 55.523 56.400 -0.026 0.000 0.823 295 E CB 1.266 30.942 29.700 -0.041 0.000 1.352 295 E HN 0.453 nan 8.360 nan 0.000 0.406 296 E N 0.135 120.330 120.200 -0.008 0.000 2.561 296 E HA 0.333 4.682 4.350 -0.001 0.000 0.254 296 E C -1.062 175.512 176.600 -0.044 0.000 1.213 296 E CA -0.332 56.068 56.400 0.000 0.000 0.995 296 E CB 0.996 30.706 29.700 0.018 0.000 1.233 296 E HN 0.320 nan 8.360 nan 0.000 0.556 297 S N 0.554 116.230 115.700 -0.040 0.000 2.571 297 S HA 0.172 4.641 4.470 -0.001 0.000 0.238 297 S C -1.292 173.273 174.600 -0.058 0.000 1.153 297 S CA -0.737 57.414 58.200 -0.082 0.000 1.141 297 S CB 0.092 63.233 63.200 -0.098 0.000 1.133 297 S HN 0.495 nan 8.310 nan 0.000 0.464 298 Y N 2.471 122.688 120.300 -0.137 0.000 2.457 298 Y HA 0.585 5.135 4.550 -0.001 0.000 0.341 298 Y C 0.336 176.171 175.900 -0.107 0.000 1.240 298 Y CA 0.978 58.998 58.100 -0.134 0.000 1.437 298 Y CB 0.646 38.976 38.460 -0.217 0.000 1.328 298 Y HN 0.760 nan 8.280 nan 0.000 0.588 299 S N 4.014 118.795 115.700 -1.532 0.000 2.715 299 S HA 0.175 4.645 4.470 -0.001 0.000 0.290 299 S C 0.342 174.416 174.600 -0.876 0.000 1.008 299 S CA -0.289 57.337 58.200 -0.955 0.000 0.850 299 S CB -0.278 62.690 63.200 -0.387 0.000 1.059 299 S HN 0.839 nan 8.310 nan 0.000 0.455 300 I N 1.551 121.884 120.570 -0.395 0.000 2.361 300 I HA 0.064 4.234 4.170 -0.001 0.000 0.251 300 I C 1.010 177.050 176.117 -0.129 0.000 1.133 300 I CA 0.948 62.154 61.300 -0.157 0.000 1.413 300 I CB -0.661 37.341 38.000 0.003 0.000 1.073 300 I HN 0.518 nan 8.210 nan 0.000 0.424 301 S N 1.460 117.092 115.700 -0.114 0.000 2.415 301 S HA 0.654 5.123 4.470 -0.001 0.000 0.313 301 S C 1.047 175.572 174.600 -0.125 0.000 1.067 301 S CA -0.287 57.857 58.200 -0.093 0.000 1.099 301 S CB 1.502 64.670 63.200 -0.054 0.000 0.991 301 S HN 0.351 nan 8.310 nan 0.000 0.491 302 A N 3.714 126.477 122.820 -0.095 0.000 2.131 302 A HA 0.114 4.434 4.320 -0.001 0.000 0.220 302 A C 2.003 179.551 177.584 -0.061 0.000 1.158 302 A CA 1.250 53.241 52.037 -0.077 0.000 0.665 302 A CB -1.114 17.863 19.000 -0.039 0.000 0.795 302 A HN 1.065 nan 8.150 nan 0.000 0.460 303 G N -1.842 106.923 108.800 -0.057 0.000 2.776 303 G HA2 0.256 4.216 3.960 -0.001 0.000 0.209 303 G HA3 0.256 4.216 3.960 -0.001 0.000 0.209 303 G C 0.424 175.288 174.900 -0.060 0.000 1.145 303 G CA 0.368 45.442 45.100 -0.044 0.000 0.791 303 G HN 0.337 nan 8.290 nan 0.000 0.530 304 L N 1.245 122.414 121.223 -0.090 0.000 3.193 304 L HA 0.299 4.639 4.340 -0.001 0.000 0.305 304 L C -0.196 176.622 176.870 -0.087 0.000 1.299 304 L CA -0.523 54.254 54.840 -0.105 0.000 0.904 304 L CB 1.238 43.176 42.059 -0.202 0.000 1.331 304 L HN 0.180 nan 8.230 nan 0.000 0.588 305 D N -1.958 118.418 120.400 -0.041 0.000 2.525 305 D HA 0.051 4.691 4.640 -0.001 0.000 0.229 305 D C 0.208 176.549 176.300 0.069 0.000 1.202 305 D CA -0.407 53.581 54.000 -0.020 0.000 0.828 305 D CB -0.154 40.630 40.800 -0.026 0.000 1.008 305 D HN -0.021 nan 8.370 nan 0.000 0.493 306 F N 2.946 122.823 119.950 -0.122 0.000 2.438 306 F HA 0.301 4.827 4.527 -0.001 0.000 0.360 306 F C -1.678 174.050 175.800 -0.120 0.000 1.118 306 F CA -3.268 54.640 58.000 -0.153 0.000 1.164 306 F CB 1.176 40.060 39.000 -0.195 0.000 1.131 306 F HN -0.141 nan 8.300 nan 0.000 0.527 307 P HA 0.003 nan 4.420 nan 0.000 0.269 307 P C -0.148 176.867 177.300 -0.475 0.000 1.376 307 P CA 0.636 63.559 63.100 -0.295 0.000 0.775 307 P CB 0.315 31.978 31.700 -0.061 0.000 1.345 308 S N -1.906 113.210 115.700 -0.973 0.000 2.929 308 S HA 0.658 5.128 4.470 -0.001 0.000 0.311 308 S C -1.329 172.952 174.600 -0.531 0.000 1.213 308 S CA -0.502 57.246 58.200 -0.753 0.000 0.908 308 S CB 1.451 64.144 63.200 -0.846 0.000 1.287 308 S HN -0.082 nan 8.310 nan 0.000 0.594 309 V N -0.227 119.555 119.914 -0.221 0.000 3.258 309 V HA 0.725 4.844 4.120 -0.001 0.000 0.299 309 V C -0.346 175.809 176.094 0.102 0.000 1.376 309 V CA -0.015 62.289 62.300 0.007 0.000 1.063 309 V CB 1.529 33.302 31.823 -0.083 0.000 1.103 309 V HN 1.108 nan 8.190 nan 0.000 0.451 310 G N 3.115 112.021 108.800 0.176 0.000 2.334 310 G HA2 0.365 4.325 3.960 -0.001 0.000 0.261 310 G HA3 0.365 4.325 3.960 -0.001 0.000 0.261 310 G C -1.350 173.550 174.900 0.001 0.000 1.257 310 G CA -0.301 44.861 45.100 0.103 0.000 0.935 310 G HN 0.675 nan 8.290 nan 0.000 0.480 311 P HA -0.224 nan 4.420 nan 0.000 0.217 311 P C 1.352 178.666 177.300 0.024 0.000 1.148 311 P CA 1.146 64.327 63.100 0.135 0.000 0.828 311 P CB 0.310 32.254 31.700 0.408 0.000 0.783 312 Q N -1.324 118.262 119.800 -0.357 0.000 2.378 312 Q HA -0.145 4.195 4.340 -0.001 0.000 0.205 312 Q C 1.855 177.738 176.000 -0.196 0.000 0.954 312 Q CA 0.892 56.321 55.803 -0.623 0.000 0.901 312 Q CB -0.277 27.710 28.738 -1.252 0.000 0.981 312 Q HN 0.415 nan 8.270 nan 0.000 0.483 313 H N -1.475 117.527 119.070 -0.113 0.000 2.415 313 H HA 0.126 4.681 4.556 -0.001 0.000 0.297 313 H C 1.926 177.098 175.328 -0.261 0.000 1.048 313 H CA 0.746 56.750 56.048 -0.073 0.000 1.365 313 H CB 0.317 30.003 29.762 -0.127 0.000 1.421 313 H HN 0.352 nan 8.280 nan 0.000 0.533 314 A N 0.501 123.151 122.820 -0.284 0.000 1.930 314 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 314 A C 2.039 179.392 177.584 -0.385 0.000 1.175 314 A CA 1.503 53.145 52.037 -0.658 0.000 0.627 314 A CB -0.764 17.352 19.000 -1.475 0.000 0.815 314 A HN 0.581 nan 8.150 nan 0.000 0.443 315 Y N 0.091 120.307 120.300 -0.140 0.000 2.243 315 Y HA 0.003 4.552 4.550 -0.001 0.000 0.293 315 Y C 1.876 177.879 175.900 0.171 0.000 1.124 315 Y CA 1.351 59.597 58.100 0.243 0.000 1.159 315 Y CB -0.312 38.377 38.460 0.382 0.000 1.008 315 Y HN 0.172 nan 8.280 nan 0.000 0.527 316 L N 0.989 122.222 121.223 0.017 0.000 2.079 316 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 316 L C 2.475 179.359 176.870 0.022 0.000 1.081 316 L CA 1.889 56.719 54.840 -0.016 0.000 0.752 316 L CB -0.613 41.575 42.059 0.215 0.000 0.896 316 L HN 0.478 nan 8.230 nan 0.000 0.433 317 N N -1.110 117.655 118.700 0.107 0.000 2.376 317 N HA -0.156 4.583 4.740 -0.001 0.000 0.177 317 N C 1.880 177.411 175.510 0.035 0.000 1.024 317 N CA 1.084 54.217 53.050 0.138 0.000 0.893 317 N CB 0.278 38.823 38.487 0.096 0.000 0.980 317 N HN 0.118 nan 8.380 nan 0.000 0.439 318 S N 1.190 116.894 115.700 0.006 0.000 2.355 318 S HA -0.026 4.444 4.470 -0.001 0.000 0.222 318 S C 1.853 176.442 174.600 -0.019 0.000 1.031 318 S CA 0.866 59.097 58.200 0.052 0.000 0.993 318 S CB -0.317 63.008 63.200 0.209 0.000 0.859 318 S HN 0.545 nan 8.310 nan 0.000 0.453 319 I N -1.377 119.106 120.570 -0.145 0.000 3.749 319 I HA 0.370 4.540 4.170 -0.001 0.000 0.314 319 I C 1.132 177.204 176.117 -0.074 0.000 1.267 319 I CA 0.481 61.705 61.300 -0.126 0.000 1.169 319 I CB -0.928 36.929 38.000 -0.237 0.000 1.009 319 I HN 0.372 nan 8.210 nan 0.000 0.444 320 G N 2.636 111.410 108.800 -0.043 0.000 2.203 320 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.263 320 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.263 320 G C 0.995 175.875 174.900 -0.034 0.000 1.012 320 G CA 0.795 45.885 45.100 -0.018 0.000 0.749 320 G HN 0.554 nan 8.290 nan 0.000 0.512 321 R N 0.409 120.878 120.500 -0.052 0.000 2.119 321 R HA 0.491 4.831 4.340 -0.001 0.000 0.222 321 R C 1.282 177.531 176.300 -0.084 0.000 1.088 321 R CA 1.884 57.950 56.100 -0.057 0.000 0.984 321 R CB -0.320 29.949 30.300 -0.051 0.000 0.884 321 R HN 1.147 nan 8.270 nan 0.000 0.447 322 A N 0.116 122.906 122.820 -0.050 0.000 2.386 322 A HA 0.536 4.855 4.320 -0.001 0.000 0.311 322 A C -1.480 176.030 177.584 -0.123 0.000 1.068 322 A CA -0.830 51.115 52.037 -0.154 0.000 0.743 322 A CB 1.167 20.111 19.000 -0.094 0.000 1.258 322 A HN 0.235 nan 8.150 nan 0.000 0.429 323 D N 0.853 121.080 120.400 -0.289 0.000 2.193 323 D HA 0.465 5.105 4.640 -0.001 0.000 0.244 323 D C -1.478 174.591 176.300 -0.386 0.000 1.064 323 D CA 0.546 54.437 54.000 -0.183 0.000 0.845 323 D CB 1.317 42.040 40.800 -0.128 0.000 1.148 323 D HN 0.435 nan 8.370 nan 0.000 0.464 324 Y N 0.792 121.074 120.300 -0.029 0.000 2.328 324 Y HA 0.300 4.850 4.550 -0.001 0.000 0.336 324 Y C 0.634 176.513 175.900 -0.036 0.000 0.960 324 Y CA -0.794 57.286 58.100 -0.034 0.000 1.134 324 Y CB 1.526 39.974 38.460 -0.019 0.000 1.166 324 Y HN 0.105 nan 8.280 nan 0.000 0.464 325 V N -0.463 119.447 119.914 -0.006 0.000 3.302 325 V HA 0.891 5.010 4.120 -0.001 0.000 0.304 325 V C -0.188 175.930 176.094 0.040 0.000 1.209 325 V CA -0.820 61.476 62.300 -0.007 0.000 1.032 325 V CB 1.584 33.297 31.823 -0.184 0.000 1.219 325 V HN 0.634 nan 8.190 nan 0.000 0.469 326 S N -0.817 114.933 115.700 0.083 0.000 2.661 326 S HA 0.880 5.350 4.470 -0.001 0.000 0.285 326 S C -1.343 173.344 174.600 0.145 0.000 1.138 326 S CA -0.656 57.602 58.200 0.097 0.000 0.855 326 S CB 1.742 64.972 63.200 0.050 0.000 1.136 326 S HN 0.898 nan 8.310 nan 0.000 0.484 327 I N 1.869 122.539 120.570 0.167 0.000 2.710 327 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 327 I C 0.274 176.480 176.117 0.149 0.000 1.318 327 I CA -0.206 61.186 61.300 0.153 0.000 1.045 327 I CB 2.489 40.579 38.000 0.149 0.000 1.307 327 I HN 0.969 nan 8.210 nan 0.000 0.424 328 T N 0.579 115.183 114.554 0.083 0.000 2.689 328 T HA 0.189 4.539 4.350 -0.001 0.000 0.308 328 T C 0.703 175.434 174.700 0.051 0.000 1.021 328 T CA -0.046 62.118 62.100 0.107 0.000 0.973 328 T CB 0.650 69.575 68.868 0.093 0.000 1.113 328 T HN 0.498 nan 8.240 nan 0.000 0.522 329 D N 0.396 120.875 120.400 0.132 0.000 2.077 329 D HA -0.034 4.605 4.640 -0.001 0.000 0.196 329 D C 1.918 178.225 176.300 0.013 0.000 0.986 329 D CA 1.261 55.318 54.000 0.094 0.000 0.829 329 D CB -0.571 40.371 40.800 0.237 0.000 0.983 329 D HN 0.610 nan 8.370 nan 0.000 0.453 330 D N 0.652 121.079 120.400 0.046 0.000 2.133 330 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 330 D C 1.923 178.221 176.300 -0.003 0.000 0.997 330 D CA 0.891 54.905 54.000 0.024 0.000 0.840 330 D CB -0.298 40.519 40.800 0.028 0.000 0.947 330 D HN 0.331 nan 8.370 nan 0.000 0.452 331 E N 0.098 120.286 120.200 -0.020 0.000 2.070 331 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 331 E C 2.058 178.617 176.600 -0.067 0.000 1.004 331 E CA 1.373 57.752 56.400 -0.034 0.000 0.805 331 E CB -0.071 29.611 29.700 -0.030 0.000 0.744 331 E HN 0.256 nan 8.360 nan 0.000 0.451 332 A N 0.674 123.387 122.820 -0.179 0.000 1.873 332 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 332 A C 2.176 179.738 177.584 -0.037 0.000 1.186 332 A CA 0.867 52.774 52.037 -0.216 0.000 0.616 332 A CB -0.665 17.976 19.000 -0.598 0.000 0.823 332 A HN 0.235 nan 8.150 nan 0.000 0.442 333 L N -0.438 120.769 121.223 -0.028 0.000 2.081 333 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 333 L C 2.653 179.606 176.870 0.139 0.000 1.080 333 L CA 1.534 56.409 54.840 0.058 0.000 0.754 333 L CB -0.354 41.727 42.059 0.037 0.000 0.893 333 L HN 0.452 nan 8.230 nan 0.000 0.433 334 E N -0.359 119.886 120.200 0.075 0.000 2.051 334 E HA -0.116 4.233 4.350 -0.001 0.000 0.189 334 E C 2.207 178.851 176.600 0.074 0.000 0.979 334 E CA 1.183 57.623 56.400 0.066 0.000 0.803 334 E CB -0.218 29.502 29.700 0.034 0.000 0.761 334 E HN 0.442 nan 8.360 nan 0.000 0.451 335 A N 0.835 123.697 122.820 0.070 0.000 2.070 335 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 335 A C 1.935 179.588 177.584 0.116 0.000 1.159 335 A CA 0.898 52.979 52.037 0.072 0.000 0.656 335 A CB -0.627 18.408 19.000 0.058 0.000 0.800 335 A HN 0.232 nan 8.150 nan 0.000 0.453 336 F N 0.967 120.910 119.950 -0.012 0.000 2.053 336 F HA -0.065 4.462 4.527 -0.001 0.000 0.292 336 F C 2.148 177.941 175.800 -0.011 0.000 1.125 336 F CA 1.958 59.955 58.000 -0.005 0.000 1.193 336 F CB -0.399 38.601 39.000 -0.000 0.000 0.996 336 F HN 0.105 nan 8.300 nan 0.000 0.470 337 K N -0.391 119.958 120.400 -0.084 0.000 2.113 337 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 337 K C 1.969 178.439 176.600 -0.218 0.000 1.047 337 K CA 1.982 58.138 56.287 -0.218 0.000 0.928 337 K CB -0.916 31.559 32.500 -0.042 0.000 0.716 337 K HN 0.322 nan 8.250 nan 0.000 0.446 338 T N 2.089 116.573 114.554 -0.118 0.000 2.720 338 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 338 T C 1.806 176.436 174.700 -0.117 0.000 1.037 338 T CA 1.018 63.057 62.100 -0.101 0.000 1.144 338 T CB -0.213 68.669 68.868 0.024 0.000 0.864 338 T HN 0.063 nan 8.240 nan 0.000 0.444 339 L N 0.752 121.914 121.223 -0.101 0.000 2.046 339 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 339 L C 2.598 179.382 176.870 -0.142 0.000 1.077 339 L CA 1.467 56.258 54.840 -0.081 0.000 0.747 339 L CB -0.842 41.179 42.059 -0.064 0.000 0.896 339 L HN 0.358 nan 8.230 nan 0.000 0.432 340 C N -0.373 118.775 119.300 -0.253 0.000 2.386 340 C HA -0.197 4.263 4.460 -0.001 0.000 0.279 340 C C 2.750 177.621 174.990 -0.198 0.000 1.208 340 C CA 0.973 59.843 59.018 -0.247 0.000 1.747 340 C CB -1.152 26.387 27.740 -0.334 0.000 2.046 340 C HN 0.482 nan 8.230 nan 0.000 0.453 341 R N -0.110 120.229 120.500 -0.269 0.000 2.127 341 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 341 R C 1.628 177.740 176.300 -0.313 0.000 1.134 341 R CA 1.201 57.103 56.100 -0.330 0.000 0.975 341 R CB -0.537 29.471 30.300 -0.488 0.000 0.865 341 R HN 0.718 nan 8.270 nan 0.000 0.447 342 H N -0.843 118.190 119.070 -0.061 0.000 2.740 342 H HA 0.192 4.747 4.556 -0.001 0.000 0.265 342 H C 0.812 176.110 175.328 -0.050 0.000 0.978 342 H CA 0.273 56.291 56.048 -0.050 0.000 1.198 342 H CB 0.949 30.684 29.762 -0.046 0.000 1.467 342 H HN 0.124 nan 8.280 nan 0.000 0.511 343 E N -0.652 119.570 120.200 0.036 0.000 2.702 343 E HA 0.169 4.518 4.350 -0.001 0.000 0.225 343 E C 1.186 177.774 176.600 -0.020 0.000 0.942 343 E CA 0.464 56.868 56.400 0.007 0.000 1.210 343 E CB 0.988 30.690 29.700 0.002 0.000 1.143 343 E HN 0.390 nan 8.360 nan 0.000 0.544 344 G N 2.184 110.959 108.800 -0.041 0.000 2.179 344 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.257 344 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.257 344 G C 0.237 175.107 174.900 -0.050 0.000 1.010 344 G CA 0.732 45.802 45.100 -0.049 0.000 0.736 344 G HN 0.257 nan 8.290 nan 0.000 0.513 345 I N -0.234 120.302 120.570 -0.058 0.000 2.474 345 I HA 0.567 4.736 4.170 -0.001 0.000 0.294 345 I C 0.007 176.075 176.117 -0.083 0.000 1.005 345 I CA -1.150 60.122 61.300 -0.046 0.000 1.113 345 I CB 2.077 40.065 38.000 -0.020 0.000 1.289 345 I HN 0.077 nan 8.210 nan 0.000 0.436 346 I N 8.826 129.361 120.570 -0.058 0.000 2.328 346 I HA 0.448 4.617 4.170 -0.001 0.000 0.287 346 I C -2.389 173.773 176.117 0.075 0.000 1.012 346 I CA -1.932 59.325 61.300 -0.071 0.000 1.195 346 I CB 1.284 39.262 38.000 -0.036 0.000 1.350 346 I HN 0.315 nan 8.210 nan 0.000 0.464 347 P HA 0.362 nan 4.420 nan 0.000 0.283 347 P C -1.065 176.437 177.300 0.337 0.000 1.271 347 P CA -0.612 62.621 63.100 0.223 0.000 0.841 347 P CB 1.240 33.054 31.700 0.189 0.000 1.122 348 A N 1.722 124.649 122.820 0.178 0.000 2.425 348 A HA 0.154 4.473 4.320 -0.001 0.000 0.249 348 A C 1.630 179.245 177.584 0.051 0.000 1.084 348 A CA -0.382 51.712 52.037 0.095 0.000 0.781 348 A CB -0.735 18.303 19.000 0.062 0.000 1.019 348 A HN 0.670 nan 8.150 nan 0.000 0.490 349 L N 0.919 122.083 121.223 -0.098 0.000 2.189 349 L HA -0.230 4.110 4.340 -0.001 0.000 0.214 349 L C 2.268 179.193 176.870 0.091 0.000 1.097 349 L CA 1.776 56.538 54.840 -0.130 0.000 0.764 349 L CB -0.275 41.661 42.059 -0.204 0.000 0.900 349 L HN 0.904 nan 8.230 nan 0.000 0.436 350 E N -0.988 119.250 120.200 0.064 0.000 2.046 350 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 350 E C 2.280 178.945 176.600 0.108 0.000 0.982 350 E CA 1.261 57.697 56.400 0.061 0.000 0.800 350 E CB -0.059 29.632 29.700 -0.014 0.000 0.756 350 E HN 0.212 nan 8.360 nan 0.000 0.449 351 S N 0.322 116.075 115.700 0.088 0.000 2.402 351 S HA -0.124 4.346 4.470 -0.001 0.000 0.229 351 S C 1.986 176.663 174.600 0.129 0.000 1.021 351 S CA 0.859 59.111 58.200 0.086 0.000 0.974 351 S CB -0.181 63.066 63.200 0.079 0.000 0.800 351 S HN 0.167 nan 8.310 nan 0.000 0.484 352 S N 1.110 116.905 115.700 0.158 0.000 2.365 352 S HA -0.218 4.251 4.470 -0.001 0.000 0.221 352 S C 1.522 176.194 174.600 0.120 0.000 1.037 352 S CA 1.771 60.057 58.200 0.144 0.000 1.060 352 S CB -0.760 62.511 63.200 0.118 0.000 0.974 352 S HN 0.589 nan 8.310 nan 0.000 0.427 353 H N 1.591 120.691 119.070 0.049 0.000 2.286 353 H HA -0.254 4.302 4.556 -0.001 0.000 0.284 353 H C 2.320 177.688 175.328 0.066 0.000 1.116 353 H CA 2.063 58.140 56.048 0.049 0.000 1.175 353 H CB -0.817 28.957 29.762 0.020 0.000 1.347 353 H HN 0.444 nan 8.280 nan 0.000 0.475 354 A N 0.278 123.207 122.820 0.182 0.000 1.851 354 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 354 A C 2.418 180.081 177.584 0.131 0.000 1.195 354 A CA 1.825 53.935 52.037 0.121 0.000 0.622 354 A CB -1.045 17.997 19.000 0.071 0.000 0.831 354 A HN 0.392 nan 8.150 nan 0.000 0.444 355 L N -0.271 121.018 121.223 0.109 0.000 2.127 355 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 355 L C 2.498 179.421 176.870 0.088 0.000 1.089 355 L CA 2.284 57.180 54.840 0.093 0.000 0.757 355 L CB -0.517 41.592 42.059 0.084 0.000 0.899 355 L HN 0.343 nan 8.230 nan 0.000 0.434 356 A N -1.504 121.369 122.820 0.088 0.000 2.019 356 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 356 A C 2.162 179.790 177.584 0.074 0.000 1.164 356 A CA 1.667 53.739 52.037 0.059 0.000 0.644 356 A CB -0.943 18.065 19.000 0.014 0.000 0.805 356 A HN 0.760 nan 8.150 nan 0.000 0.449 357 H N -0.653 118.434 119.070 0.029 0.000 2.415 357 H HA 0.256 4.811 4.556 -0.001 0.000 0.297 357 H C 2.173 177.512 175.328 0.018 0.000 1.048 357 H CA 1.341 57.405 56.048 0.026 0.000 1.365 357 H CB -0.116 29.667 29.762 0.035 0.000 1.421 357 H HN 0.367 nan 8.280 nan 0.000 0.533 358 A N 0.637 123.522 122.820 0.109 0.000 1.908 358 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 358 A C 2.155 179.726 177.584 -0.022 0.000 1.181 358 A CA 1.550 53.616 52.037 0.048 0.000 0.627 358 A CB -0.794 18.248 19.000 0.069 0.000 0.818 358 A HN 0.381 nan 8.150 nan 0.000 0.445 359 L N 0.217 121.432 121.223 -0.014 0.000 1.971 359 L HA -0.223 4.116 4.340 -0.001 0.000 0.215 359 L C 2.504 179.336 176.870 -0.064 0.000 1.072 359 L CA 2.566 57.391 54.840 -0.026 0.000 0.758 359 L CB -0.964 41.091 42.059 -0.006 0.000 0.889 359 L HN 0.618 nan 8.230 nan 0.000 0.433 360 K N -0.867 119.470 120.400 -0.105 0.000 2.074 360 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 360 K C 2.153 178.657 176.600 -0.161 0.000 1.048 360 K CA 1.769 57.971 56.287 -0.141 0.000 0.926 360 K CB -0.226 32.153 32.500 -0.202 0.000 0.713 360 K HN 0.202 nan 8.250 nan 0.000 0.444 361 M N 0.641 120.111 119.600 -0.217 0.000 2.106 361 M HA -0.235 4.244 4.480 -0.001 0.000 0.259 361 M C 2.419 178.672 176.300 -0.078 0.000 1.068 361 M CA 2.385 57.593 55.300 -0.153 0.000 1.100 361 M CB -0.311 32.225 32.600 -0.106 0.000 1.351 361 M HN 0.454 nan 8.290 nan 0.000 0.404 362 M N -1.704 117.859 119.600 -0.061 0.000 2.357 362 M HA -0.006 4.473 4.480 -0.001 0.000 0.266 362 M C 1.913 178.188 176.300 -0.041 0.000 1.095 362 M CA 1.360 56.635 55.300 -0.042 0.000 1.156 362 M CB -0.547 32.034 32.600 -0.033 0.000 1.365 362 M HN -0.080 nan 8.290 nan 0.000 0.447 363 R N 1.136 121.608 120.500 -0.046 0.000 2.105 363 R HA -0.084 4.255 4.340 -0.001 0.000 0.239 363 R C 2.012 178.290 176.300 -0.036 0.000 1.135 363 R CA 2.095 58.172 56.100 -0.038 0.000 0.967 363 R CB -0.307 29.970 30.300 -0.037 0.000 0.861 363 R HN 0.607 nan 8.270 nan 0.000 0.442 364 E N -0.034 120.139 120.200 -0.044 0.000 2.208 364 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 364 E C 0.140 176.722 176.600 -0.029 0.000 0.988 364 E CA 0.749 57.127 56.400 -0.037 0.000 0.828 364 E CB 0.262 29.934 29.700 -0.045 0.000 0.763 364 E HN 0.428 nan 8.360 nan 0.000 0.478 365 Q N -0.065 119.717 119.800 -0.030 0.000 3.394 365 Q HA 0.137 4.476 4.340 -0.001 0.000 0.285 365 Q C -2.231 173.755 176.000 -0.023 0.000 0.866 365 Q CA -1.271 54.518 55.803 -0.024 0.000 0.844 365 Q CB 1.288 30.013 28.738 -0.022 0.000 1.472 365 Q HN 0.018 nan 8.270 nan 0.000 0.401 366 P HA -0.212 nan 4.420 nan 0.000 0.216 366 P C 0.792 178.080 177.300 -0.020 0.000 1.153 366 P CA 1.372 64.458 63.100 -0.024 0.000 0.858 366 P CB 0.516 32.201 31.700 -0.024 0.000 0.789 367 E N -0.058 120.132 120.200 -0.018 0.000 2.418 367 E HA -0.073 4.277 4.350 -0.001 0.000 0.197 367 E C 0.840 177.431 176.600 -0.014 0.000 1.026 367 E CA 0.514 56.905 56.400 -0.015 0.000 0.862 367 E CB -0.864 28.828 29.700 -0.013 0.000 0.799 367 E HN 0.220 nan 8.360 nan 0.000 0.518 368 K N 1.676 122.067 120.400 -0.015 0.000 2.383 368 K HA -0.001 4.319 4.320 -0.001 0.000 0.286 368 K C -0.346 176.246 176.600 -0.013 0.000 1.051 368 K CA 0.220 56.499 56.287 -0.014 0.000 0.974 368 K CB 0.330 32.821 32.500 -0.015 0.000 0.968 368 K HN -0.209 nan 8.250 nan 0.000 0.475 369 E N 4.727 124.922 120.200 -0.010 0.000 1.996 369 E HA 0.031 4.381 4.350 -0.001 0.000 0.280 369 E C -0.891 175.705 176.600 -0.006 0.000 1.092 369 E CA -0.220 56.176 56.400 -0.007 0.000 0.862 369 E CB 0.456 30.153 29.700 -0.005 0.000 1.066 369 E HN 0.633 nan 8.360 nan 0.000 0.396 370 Q N 2.823 122.621 119.800 -0.005 0.000 2.331 370 Q HA 0.461 4.800 4.340 -0.001 0.000 0.272 370 Q C -1.080 174.925 176.000 0.008 0.000 1.062 370 Q CA -1.047 54.754 55.803 -0.003 0.000 0.806 370 Q CB 1.861 30.595 28.738 -0.007 0.000 1.312 370 Q HN 0.294 nan 8.270 nan 0.000 0.431 371 L N 4.490 125.720 121.223 0.011 0.000 2.335 371 L HA 0.446 4.786 4.340 -0.001 0.000 0.268 371 L C -1.373 175.514 176.870 0.028 0.000 1.037 371 L CA -0.415 54.448 54.840 0.039 0.000 0.895 371 L CB 0.813 42.900 42.059 0.046 0.000 1.266 371 L HN 0.699 nan 8.230 nan 0.000 0.439 372 L N 3.047 124.295 121.223 0.042 0.000 2.313 372 L HA 0.898 5.238 4.340 -0.001 0.000 0.268 372 L C -0.859 176.057 176.870 0.077 0.000 1.010 372 L CA -1.015 53.842 54.840 0.029 0.000 0.814 372 L CB 1.798 43.870 42.059 0.021 0.000 1.304 372 L HN 0.358 nan 8.230 nan 0.000 0.441 373 V N 2.279 122.228 119.914 0.057 0.000 2.569 373 V HA 0.547 4.667 4.120 -0.001 0.000 0.301 373 V C -0.552 175.591 176.094 0.082 0.000 1.044 373 V CA -0.402 61.958 62.300 0.101 0.000 0.874 373 V CB 1.818 33.698 31.823 0.096 0.000 1.002 373 V HN 0.828 nan 8.190 nan 0.000 0.424 374 V N 4.868 124.837 119.914 0.090 0.000 2.743 374 V HA 0.669 4.789 4.120 -0.001 0.000 0.301 374 V C -0.113 176.027 176.094 0.077 0.000 1.057 374 V CA -0.361 61.987 62.300 0.081 0.000 1.006 374 V CB 1.817 33.687 31.823 0.078 0.000 1.024 374 V HN 1.041 nan 8.190 nan 0.000 0.473 375 N N 3.574 122.310 118.700 0.059 0.000 2.426 375 N HA 0.379 5.118 4.740 -0.001 0.000 0.257 375 N C -0.890 174.634 175.510 0.023 0.000 1.002 375 N CA -0.324 52.748 53.050 0.037 0.000 0.942 375 N CB 0.999 39.486 38.487 -0.000 0.000 1.112 375 N HN 0.772 nan 8.380 nan 0.000 0.499 376 L N 3.599 124.845 121.223 0.038 0.000 2.328 376 L HA 0.230 4.569 4.340 -0.001 0.000 0.280 376 L C 1.077 177.966 176.870 0.032 0.000 1.111 376 L CA 0.200 55.066 54.840 0.043 0.000 0.909 376 L CB -0.187 41.906 42.059 0.056 0.000 1.277 376 L HN 0.671 nan 8.230 nan 0.000 0.433 377 S N 1.277 116.979 115.700 0.003 0.000 2.547 377 S HA 0.351 4.820 4.470 -0.001 0.000 0.235 377 S C 0.843 175.498 174.600 0.091 0.000 0.980 377 S CA 0.266 58.468 58.200 0.003 0.000 0.941 377 S CB -0.329 62.798 63.200 -0.122 0.000 0.763 377 S HN 0.749 nan 8.310 nan 0.000 0.532 378 G N 0.475 109.319 108.800 0.072 0.000 2.368 378 G HA2 0.442 4.402 3.960 -0.001 0.000 0.293 378 G HA3 0.442 4.402 3.960 -0.001 0.000 0.293 378 G C -1.342 173.600 174.900 0.070 0.000 1.467 378 G CA -1.361 43.782 45.100 0.072 0.000 0.804 378 G HN 0.254 nan 8.290 nan 0.000 0.535 379 R N -0.668 119.867 120.500 0.058 0.000 2.649 379 R HA 0.546 4.886 4.340 -0.001 0.000 0.270 379 R C 1.180 177.533 176.300 0.088 0.000 1.105 379 R CA -0.057 56.081 56.100 0.064 0.000 1.193 379 R CB 0.793 31.116 30.300 0.038 0.000 1.120 379 R HN 0.676 nan 8.270 nan 0.000 0.561 380 G N -0.302 108.578 108.800 0.133 0.000 3.159 380 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.232 380 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.232 380 G C 0.453 175.423 174.900 0.117 0.000 1.116 380 G CA -0.238 44.977 45.100 0.192 0.000 0.767 380 G HN 0.585 nan 8.290 nan 0.000 0.547 381 D N 2.160 122.591 120.400 0.052 0.000 2.203 381 D HA -0.185 4.454 4.640 -0.001 0.000 0.199 381 D C 2.294 178.554 176.300 -0.066 0.000 0.997 381 D CA 1.424 55.414 54.000 -0.018 0.000 0.863 381 D CB 0.099 40.878 40.800 -0.035 0.000 0.928 381 D HN 0.583 nan 8.370 nan 0.000 0.458 382 K N 0.574 120.955 120.400 -0.031 0.000 2.217 382 K HA -0.034 4.286 4.320 -0.001 0.000 0.202 382 K C 1.199 177.786 176.600 -0.022 0.000 1.051 382 K CA 1.057 57.323 56.287 -0.035 0.000 0.952 382 K CB 0.184 32.679 32.500 -0.009 0.000 0.736 382 K HN -0.052 nan 8.250 nan 0.000 0.453 383 D N 0.361 120.748 120.400 -0.022 0.000 2.340 383 D HA 0.097 4.736 4.640 -0.001 0.000 0.217 383 D C 1.411 177.705 176.300 -0.009 0.000 1.081 383 D CA 0.116 54.089 54.000 -0.045 0.000 0.842 383 D CB 0.224 40.929 40.800 -0.159 0.000 0.934 383 D HN 0.172 nan 8.370 nan 0.000 0.511 384 I N 0.469 121.054 120.570 0.025 0.000 2.226 384 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 384 I C 1.951 178.162 176.117 0.157 0.000 1.100 384 I CA 0.936 62.288 61.300 0.086 0.000 1.374 384 I CB 0.040 38.022 38.000 -0.031 0.000 1.057 384 I HN -0.123 nan 8.210 nan 0.000 0.413 385 F N 0.764 120.744 119.950 0.051 0.000 2.069 385 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 385 F C 2.939 178.797 175.800 0.097 0.000 1.113 385 F CA 1.895 59.920 58.000 0.042 0.000 1.214 385 F CB -1.643 37.366 39.000 0.015 0.000 0.978 385 F HN 0.249 nan 8.300 nan 0.000 0.474 386 T N -2.037 112.676 114.554 0.265 0.000 2.668 386 T HA -0.135 4.215 4.350 -0.001 0.000 0.262 386 T C 2.078 176.857 174.700 0.132 0.000 1.045 386 T CA 1.619 63.812 62.100 0.155 0.000 1.152 386 T CB -1.200 67.715 68.868 0.079 0.000 0.864 386 T HN 0.025 nan 8.240 nan 0.000 0.419 387 V N 1.762 121.722 119.914 0.076 0.000 2.764 387 V HA -0.115 4.004 4.120 -0.001 0.000 0.261 387 V C 1.739 177.935 176.094 0.170 0.000 1.108 387 V CA 1.832 64.170 62.300 0.063 0.000 1.129 387 V CB -1.490 30.333 31.823 0.001 0.000 0.701 387 V HN 0.754 nan 8.190 nan 0.000 0.495 388 H N 0.000 119.144 119.070 0.124 0.000 2.539 388 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 388 H CA 0.000 56.122 56.048 0.124 0.000 1.023 388 H CB 0.000 29.861 29.762 0.165 0.000 1.292 388 H HN 0.000 nan 8.280 nan 0.000 0.496