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 1xyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.687 174.600 0.144 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.331 63.200 0.218 0.000 0.593 2 Y N -0.666 119.667 120.300 0.055 0.000 2.971 2 Y HA -0.192 4.367 4.550 0.016 0.000 0.174 2 Y C 0.390 176.345 175.900 0.090 0.000 1.576 2 Y CA 0.317 58.464 58.100 0.079 0.000 0.872 2 Y CB -1.160 37.350 38.460 0.084 0.000 1.396 2 Y HN 0.690 nan 8.280 nan 0.000 0.377 3 Q N 4.133 124.030 119.800 0.162 0.000 2.256 3 Q HA 0.438 4.787 4.340 0.015 0.000 0.254 3 Q C -2.319 173.795 176.000 0.189 0.000 0.916 3 Q CA -2.444 53.448 55.803 0.148 0.000 0.932 3 Q CB 0.949 29.739 28.738 0.088 0.000 1.207 3 Q HN 0.215 nan 8.270 nan 0.000 0.426 4 P HA 0.075 nan 4.420 nan 0.000 0.268 4 P C -0.880 176.540 177.300 0.200 0.000 1.205 4 P CA -0.058 63.236 63.100 0.324 0.000 0.771 4 P CB 0.686 32.632 31.700 0.410 0.000 0.858 5 T N -0.814 113.826 114.554 0.142 0.000 2.930 5 T HA 0.473 4.832 4.350 0.015 0.000 0.290 5 T C -2.249 172.449 174.700 -0.004 0.000 1.052 5 T CA -2.167 59.966 62.100 0.055 0.000 1.017 5 T CB 1.491 70.368 68.868 0.014 0.000 1.137 5 T HN 0.009 nan 8.240 nan 0.000 0.511 6 P HA -0.026 nan 4.420 nan 0.000 0.220 6 P C 1.221 178.312 177.300 -0.347 0.000 1.148 6 P CA 0.714 63.765 63.100 -0.081 0.000 0.803 6 P CB 0.100 31.817 31.700 0.028 0.000 0.782 7 E N -0.429 119.621 120.200 -0.251 0.000 2.418 7 E HA -0.114 4.245 4.350 0.015 0.000 0.197 7 E C 0.885 177.278 176.600 -0.345 0.000 1.026 7 E CA 0.764 56.995 56.400 -0.283 0.000 0.862 7 E CB -0.721 28.878 29.700 -0.169 0.000 0.799 7 E HN 0.389 nan 8.360 nan 0.000 0.518 8 D N 1.102 121.258 120.400 -0.406 0.000 2.347 8 D HA -0.022 4.628 4.640 0.015 0.000 0.215 8 D C 0.301 176.056 176.300 -0.908 0.000 0.976 8 D CA 0.185 53.767 54.000 -0.697 0.000 0.884 8 D CB -0.017 40.225 40.800 -0.929 0.000 0.915 8 D HN 0.070 nan 8.370 nan 0.000 0.526 9 R N -0.560 119.573 120.500 -0.610 0.000 3.525 9 R HA -0.192 4.158 4.340 0.015 0.000 0.276 9 R C -0.683 175.478 176.300 -0.233 0.000 1.116 9 R CA 0.055 55.921 56.100 -0.390 0.000 0.745 9 R CB -2.208 27.875 30.300 -0.362 0.000 1.185 9 R HN 0.039 nan 8.270 nan 0.000 0.454 10 F N 0.548 120.483 119.950 -0.025 0.000 2.504 10 F HA 0.213 4.748 4.527 0.014 0.000 0.369 10 F C 1.572 177.433 175.800 0.102 0.000 1.082 10 F CA 0.111 58.108 58.000 -0.005 0.000 1.216 10 F CB 0.749 39.855 39.000 0.176 0.000 1.108 10 F HN 0.066 nan 8.300 nan 0.000 0.554 11 T N 0.201 114.843 114.554 0.147 0.000 2.901 11 T HA 0.842 5.201 4.350 0.015 0.000 0.293 11 T C -1.101 173.604 174.700 0.008 0.000 1.084 11 T CA -0.849 61.393 62.100 0.237 0.000 1.008 11 T CB 1.885 70.916 68.868 0.272 0.000 1.170 11 T HN 0.167 nan 8.240 nan 0.000 0.509 12 F N -0.594 119.476 119.950 0.200 0.000 2.601 12 F HA 0.669 5.206 4.527 0.017 0.000 0.309 12 F C 0.722 176.511 175.800 -0.018 0.000 1.089 12 F CA -0.802 57.214 58.000 0.026 0.000 0.940 12 F CB 2.246 41.326 39.000 0.134 0.000 1.273 12 F HN 1.061 nan 8.300 nan 0.000 0.450 13 G N 1.861 110.532 108.800 -0.216 0.000 2.476 13 G HA2 0.411 4.380 3.960 0.015 0.000 0.269 13 G HA3 0.411 4.380 3.960 0.015 0.000 0.269 13 G C 0.771 175.467 174.900 -0.340 0.000 1.195 13 G CA -0.601 44.079 45.100 -0.700 0.000 0.843 13 G HN 0.792 nan 8.290 nan 0.000 0.545 14 L N 0.203 121.463 121.223 0.062 0.000 2.127 14 L HA -0.095 4.254 4.340 0.015 0.000 0.211 14 L C 2.485 179.492 176.870 0.228 0.000 1.089 14 L CA 1.457 56.430 54.840 0.221 0.000 0.757 14 L CB -0.296 41.963 42.059 0.332 0.000 0.899 14 L HN 0.927 nan 8.230 nan 0.000 0.434 15 W N -0.077 121.385 121.300 0.270 0.000 2.825 15 W HA -0.029 4.640 4.660 0.014 0.000 0.243 15 W C 2.155 178.769 176.519 0.157 0.000 1.293 15 W CA 0.822 58.309 57.345 0.237 0.000 1.403 15 W CB -1.123 28.522 29.460 0.307 0.000 1.134 15 W HN 0.061 nan 8.180 nan 0.000 0.666 16 T N -0.769 113.603 114.554 -0.303 0.000 2.837 16 T HA -0.146 4.213 4.350 0.015 0.000 0.242 16 T C 1.870 176.394 174.700 -0.293 0.000 1.044 16 T CA 1.883 63.774 62.100 -0.349 0.000 1.202 16 T CB -1.152 67.511 68.868 -0.342 0.000 0.905 16 T HN 0.272 nan 8.240 nan 0.000 0.413 17 V N 0.427 120.213 119.914 -0.214 0.000 2.720 17 V HA 0.231 4.360 4.120 0.015 0.000 0.256 17 V C 2.604 178.588 176.094 -0.184 0.000 1.082 17 V CA 1.561 63.695 62.300 -0.278 0.000 1.101 17 V CB -1.732 29.893 31.823 -0.329 0.000 0.693 17 V HN 0.638 nan 8.190 nan 0.000 0.479 18 G N -1.327 107.463 108.800 -0.018 0.000 2.813 18 G HA2 -0.130 3.839 3.960 0.015 0.000 0.209 18 G HA3 -0.130 3.839 3.960 0.015 0.000 0.209 18 G C 0.317 175.298 174.900 0.135 0.000 1.150 18 G CA -0.287 44.855 45.100 0.069 0.000 0.785 18 G HN 0.641 nan 8.290 nan 0.000 0.535 19 W N 1.949 123.218 121.300 -0.052 0.000 2.397 19 W HA 0.203 4.874 4.660 0.018 0.000 0.327 19 W C 1.180 177.671 176.519 -0.047 0.000 1.421 19 W CA -0.335 56.996 57.345 -0.023 0.000 1.288 19 W CB 0.536 29.962 29.460 -0.056 0.000 1.312 19 W HN 0.167 nan 8.180 nan 0.000 0.559 20 Q N 3.961 123.519 119.800 -0.403 0.000 2.435 20 Q HA 0.103 4.452 4.340 0.015 0.000 0.207 20 Q C 1.672 177.192 176.000 -0.800 0.000 0.956 20 Q CA 0.881 56.404 55.803 -0.467 0.000 0.917 20 Q CB 0.166 28.740 28.738 -0.274 0.000 0.997 20 Q HN 0.990 nan 8.270 nan 0.000 0.497 21 G N 1.927 109.682 108.800 -1.741 0.000 2.179 21 G HA2 -0.277 3.692 3.960 0.015 0.000 0.220 21 G HA3 -0.277 3.692 3.960 0.015 0.000 0.220 21 G C 0.131 174.508 174.900 -0.872 0.000 0.990 21 G CA 0.030 44.130 45.100 -1.667 0.000 0.646 21 G HN 0.293 nan 8.290 nan 0.000 0.517 22 R N 1.188 121.344 120.500 -0.573 0.000 2.370 22 R HA 0.501 4.850 4.340 0.015 0.000 0.309 22 R C 0.221 176.593 176.300 0.120 0.000 1.059 22 R CA 0.572 56.586 56.100 -0.145 0.000 0.981 22 R CB 0.325 30.567 30.300 -0.097 0.000 0.972 22 R HN 0.447 nan 8.270 nan 0.000 0.437 23 D N 3.875 124.348 120.400 0.120 0.000 2.614 23 D HA 0.376 5.025 4.640 0.015 0.000 0.264 23 D C -1.908 174.421 176.300 0.047 0.000 1.092 23 D CA -1.857 52.261 54.000 0.195 0.000 1.071 23 D CB 0.830 41.793 40.800 0.271 0.000 1.443 23 D HN 0.355 nan 8.370 nan 0.000 0.528 24 P HA -0.070 nan 4.420 nan 0.000 0.218 24 P C 0.537 177.493 177.300 -0.574 0.000 1.148 24 P CA 1.135 64.045 63.100 -0.316 0.000 0.822 24 P CB -0.031 31.431 31.700 -0.396 0.000 0.784 25 F N -0.446 119.495 119.950 -0.016 0.000 2.647 25 F HA 0.515 5.051 4.527 0.015 0.000 0.300 25 F C 1.307 177.096 175.800 -0.019 0.000 1.106 25 F CA -0.090 57.896 58.000 -0.022 0.000 1.313 25 F CB 0.628 39.606 39.000 -0.036 0.000 1.007 25 F HN -0.081 nan 8.300 nan 0.000 0.536 26 G N -0.813 108.032 108.800 0.075 0.000 2.616 26 G HA2 0.311 4.280 3.960 0.015 0.000 0.294 26 G HA3 0.311 4.280 3.960 0.015 0.000 0.294 26 G C -1.758 173.138 174.900 -0.007 0.000 1.489 26 G CA -0.831 44.295 45.100 0.043 0.000 0.836 26 G HN -0.218 nan 8.290 nan 0.000 0.527 27 D N 0.242 120.627 120.400 -0.025 0.000 2.377 27 D HA 0.509 5.158 4.640 0.015 0.000 0.245 27 D C 1.073 177.313 176.300 -0.101 0.000 1.196 27 D CA 0.462 54.430 54.000 -0.054 0.000 0.962 27 D CB 1.266 42.040 40.800 -0.044 0.000 1.127 27 D HN 0.675 nan 8.370 nan 0.000 0.471 28 A N 0.103 122.847 122.820 -0.128 0.000 2.540 28 A HA 0.209 4.538 4.320 0.015 0.000 0.239 28 A C 1.182 178.666 177.584 -0.166 0.000 1.061 28 A CA 0.386 52.307 52.037 -0.193 0.000 0.758 28 A CB -0.107 18.794 19.000 -0.164 0.000 0.991 28 A HN 0.609 nan 8.150 nan 0.000 0.502 29 T N -0.007 114.420 114.554 -0.212 0.000 3.022 29 T HA 0.279 4.638 4.350 0.015 0.000 0.250 29 T C 0.694 175.311 174.700 -0.138 0.000 1.060 29 T CA 0.117 62.126 62.100 -0.152 0.000 1.013 29 T CB 0.057 68.837 68.868 -0.147 0.000 0.982 29 T HN 0.647 nan 8.240 nan 0.000 0.508 30 R N 1.758 122.156 120.500 -0.170 0.000 2.750 30 R HA 0.522 4.871 4.340 0.015 0.000 0.281 30 R C -2.867 173.369 176.300 -0.105 0.000 0.972 30 R CA -2.406 53.615 56.100 -0.132 0.000 0.912 30 R CB 1.672 31.876 30.300 -0.159 0.000 1.187 30 R HN 0.155 nan 8.270 nan 0.000 0.464 31 P HA 0.049 nan 4.420 nan 0.000 0.272 31 P C -0.773 176.511 177.300 -0.027 0.000 1.230 31 P CA -0.228 62.850 63.100 -0.036 0.000 0.788 31 P CB 0.681 32.373 31.700 -0.013 0.000 0.949 32 A N 2.874 125.692 122.820 -0.004 0.000 2.462 32 A HA 0.266 4.595 4.320 0.015 0.000 0.243 32 A C 0.362 177.972 177.584 0.044 0.000 1.076 32 A CA -0.223 51.826 52.037 0.020 0.000 0.773 32 A CB -0.487 18.534 19.000 0.035 0.000 1.010 32 A HN 0.548 nan 8.150 nan 0.000 0.493 33 L N 1.512 122.773 121.223 0.064 0.000 2.325 33 L HA 0.268 4.617 4.340 0.015 0.000 0.279 33 L C 0.031 176.971 176.870 0.116 0.000 1.054 33 L CA -0.748 54.150 54.840 0.097 0.000 0.804 33 L CB 1.447 43.575 42.059 0.116 0.000 1.200 33 L HN 0.833 nan 8.230 nan 0.000 0.436 34 D N 3.561 124.036 120.400 0.126 0.000 2.308 34 D HA 0.148 4.797 4.640 0.015 0.000 0.251 34 D C -1.786 174.612 176.300 0.163 0.000 1.127 34 D CA -1.777 52.303 54.000 0.132 0.000 0.876 34 D CB 1.652 42.523 40.800 0.117 0.000 1.176 34 D HN 0.137 nan 8.370 nan 0.000 0.446 35 P HA -0.185 nan 4.420 nan 0.000 0.216 35 P C 1.412 178.878 177.300 0.277 0.000 1.150 35 P CA 0.682 63.919 63.100 0.229 0.000 0.843 35 P CB 0.262 32.066 31.700 0.173 0.000 0.787 36 V N -0.093 119.955 119.914 0.223 0.000 2.343 36 V HA -0.231 3.898 4.120 0.015 0.000 0.247 36 V C 2.429 178.591 176.094 0.114 0.000 1.051 36 V CA 1.784 64.180 62.300 0.160 0.000 1.036 36 V CB -1.012 30.883 31.823 0.121 0.000 0.654 36 V HN 0.200 nan 8.190 nan 0.000 0.451 37 E N -0.193 120.079 120.200 0.119 0.000 2.150 37 E HA -0.192 4.167 4.350 0.015 0.000 0.193 37 E C 2.257 178.925 176.600 0.113 0.000 0.985 37 E CA 1.662 58.121 56.400 0.098 0.000 0.814 37 E CB -0.013 29.761 29.700 0.124 0.000 0.752 37 E HN 0.612 nan 8.360 nan 0.000 0.466 38 T N 0.359 115.032 114.554 0.199 0.000 2.777 38 T HA -0.112 4.247 4.350 0.015 0.000 0.266 38 T C 1.937 176.724 174.700 0.145 0.000 1.040 38 T CA 1.075 63.331 62.100 0.260 0.000 1.141 38 T CB -0.130 68.916 68.868 0.298 0.000 0.868 38 T HN 0.013 nan 8.240 nan 0.000 0.444 39 V N 1.460 121.456 119.914 0.136 0.000 2.392 39 V HA -0.227 3.903 4.120 0.015 0.000 0.249 39 V C 2.565 178.653 176.094 -0.010 0.000 1.059 39 V CA 1.731 64.073 62.300 0.070 0.000 1.051 39 V CB -0.611 31.232 31.823 0.032 0.000 0.658 39 V HN 0.515 nan 8.190 nan 0.000 0.455 40 Q N -0.990 118.791 119.800 -0.032 0.000 2.083 40 Q HA -0.116 4.233 4.340 0.015 0.000 0.198 40 Q C 2.552 178.450 176.000 -0.170 0.000 0.969 40 Q CA 1.046 56.800 55.803 -0.082 0.000 0.838 40 Q CB -0.123 28.575 28.738 -0.065 0.000 0.900 40 Q HN 0.394 nan 8.270 nan 0.000 0.436 41 R N 0.364 120.691 120.500 -0.287 0.000 2.090 41 R HA 0.004 4.353 4.340 0.015 0.000 0.228 41 R C 2.161 178.155 176.300 -0.510 0.000 1.110 41 R CA 0.826 56.574 56.100 -0.587 0.000 0.973 41 R CB -0.475 29.101 30.300 -1.207 0.000 0.869 41 R HN 0.311 nan 8.270 nan 0.000 0.440 42 L N -0.000 121.040 121.223 -0.305 0.000 2.056 42 L HA -0.078 4.271 4.340 0.015 0.000 0.207 42 L C 2.513 179.347 176.870 -0.061 0.000 1.078 42 L CA 1.248 55.998 54.840 -0.150 0.000 0.749 42 L CB -0.595 41.457 42.059 -0.011 0.000 0.901 42 L HN 0.112 nan 8.230 nan 0.000 0.433 43 A N -0.093 122.700 122.820 -0.046 0.000 1.933 43 A HA -0.231 4.098 4.320 0.015 0.000 0.218 43 A C 2.134 179.699 177.584 -0.031 0.000 1.175 43 A CA 1.687 53.717 52.037 -0.012 0.000 0.628 43 A CB -0.405 18.581 19.000 -0.023 0.000 0.814 43 A HN 0.452 nan 8.150 nan 0.000 0.444 44 E N -0.819 119.326 120.200 -0.092 0.000 2.150 44 E HA -0.122 4.238 4.350 0.015 0.000 0.193 44 E C 1.481 178.038 176.600 -0.072 0.000 0.985 44 E CA 0.764 57.108 56.400 -0.093 0.000 0.814 44 E CB -0.144 29.465 29.700 -0.151 0.000 0.752 44 E HN 0.420 nan 8.360 nan 0.000 0.466 45 L N -0.747 120.421 121.223 -0.091 0.000 2.376 45 L HA 0.039 4.388 4.340 0.015 0.000 0.219 45 L C 1.556 178.455 176.870 0.048 0.000 1.133 45 L CA 1.600 56.417 54.840 -0.040 0.000 0.816 45 L CB -0.220 41.795 42.059 -0.073 0.000 0.933 45 L HN 0.311 nan 8.230 nan 0.000 0.449 46 G N -2.156 106.691 108.800 0.078 0.000 2.148 46 G HA2 -0.143 3.826 3.960 0.015 0.000 0.203 46 G HA3 -0.143 3.826 3.960 0.015 0.000 0.203 46 G C 0.503 175.551 174.900 0.247 0.000 0.993 46 G CA -0.007 45.181 45.100 0.147 0.000 0.661 46 G HN 0.633 nan 8.290 nan 0.000 0.518 47 A N -0.586 122.392 122.820 0.263 0.000 2.366 47 A HA 0.646 4.975 4.320 0.015 0.000 0.249 47 A C 0.835 178.612 177.584 0.322 0.000 1.084 47 A CA 1.110 53.387 52.037 0.400 0.000 0.794 47 A CB 0.447 19.715 19.000 0.446 0.000 1.034 47 A HN 0.973 nan 8.150 nan 0.000 0.491 48 H N -0.270 118.929 119.070 0.214 0.000 2.582 48 H HA 0.403 4.968 4.556 0.015 0.000 0.269 48 H C 0.702 176.104 175.328 0.122 0.000 0.962 48 H CA 1.089 57.208 56.048 0.117 0.000 1.230 48 H CB 0.404 30.197 29.762 0.052 0.000 1.445 48 H HN 0.918 nan 8.280 nan 0.000 0.528 49 G N -0.612 108.265 108.800 0.128 0.000 2.559 49 G HA2 0.463 4.432 3.960 0.015 0.000 0.291 49 G HA3 0.463 4.432 3.960 0.015 0.000 0.291 49 G C -1.587 173.447 174.900 0.224 0.000 1.424 49 G CA -0.246 44.892 45.100 0.064 0.000 0.786 49 G HN 0.461 nan 8.290 nan 0.000 0.485 50 V N -2.026 118.027 119.914 0.232 0.000 3.001 50 V HA 0.980 5.109 4.120 0.015 0.000 0.314 50 V C 0.150 176.463 176.094 0.364 0.000 1.099 50 V CA -0.083 62.414 62.300 0.329 0.000 0.989 50 V CB 1.309 33.351 31.823 0.365 0.000 1.040 50 V HN 1.499 nan 8.190 nan 0.000 0.434 51 T N -0.000 114.777 114.554 0.372 0.000 2.910 51 T HA 0.958 5.317 4.350 0.015 0.000 0.287 51 T C -0.781 174.236 174.700 0.528 0.000 1.050 51 T CA -0.549 61.760 62.100 0.349 0.000 1.011 51 T CB 2.043 71.015 68.868 0.174 0.000 1.195 51 T HN 1.898 nan 8.240 nan 0.000 0.540 52 F N -1.932 118.213 119.950 0.326 0.000 2.693 52 F HA 0.713 5.251 4.527 0.018 0.000 0.309 52 F C -1.307 174.577 175.800 0.141 0.000 1.129 52 F CA -1.419 56.792 58.000 0.351 0.000 0.948 52 F CB 0.510 39.588 39.000 0.130 0.000 1.315 52 F HN 0.723 nan 8.300 nan 0.000 0.447 53 H N 1.127 120.366 119.070 0.282 0.000 2.483 53 H HA 0.265 4.830 4.556 0.015 0.000 0.338 53 H C 0.414 175.925 175.328 0.304 0.000 1.152 53 H CA 0.259 56.343 56.048 0.059 0.000 1.264 53 H CB 1.125 30.876 29.762 -0.018 0.000 1.510 53 H HN 0.683 nan 8.280 nan 0.000 0.530 54 D N 0.928 121.534 120.400 0.344 0.000 2.133 54 D HA -0.222 4.427 4.640 0.015 0.000 0.192 54 D C 0.688 177.119 176.300 0.218 0.000 1.001 54 D CA 1.460 55.659 54.000 0.331 0.000 0.844 54 D CB -0.260 40.666 40.800 0.210 0.000 0.944 54 D HN 0.518 nan 8.370 nan 0.000 0.447 55 D N 0.201 120.704 120.400 0.172 0.000 2.371 55 D HA -0.064 4.585 4.640 0.015 0.000 0.221 55 D C 1.189 177.561 176.300 0.121 0.000 0.986 55 D CA 0.555 54.629 54.000 0.123 0.000 0.899 55 D CB -0.134 40.727 40.800 0.102 0.000 0.902 55 D HN 0.313 nan 8.370 nan 0.000 0.530 56 D N -0.136 120.387 120.400 0.205 0.000 2.162 56 D HA -0.064 4.585 4.640 0.015 0.000 0.203 56 D C 2.015 178.352 176.300 0.062 0.000 0.967 56 D CA 0.223 54.346 54.000 0.205 0.000 0.840 56 D CB 0.148 41.175 40.800 0.379 0.000 0.972 56 D HN 0.173 nan 8.370 nan 0.000 0.482 57 L N 0.187 121.401 121.223 -0.016 0.000 2.102 57 L HA 0.190 4.539 4.340 0.015 0.000 0.202 57 L C 0.359 177.097 176.870 -0.221 0.000 1.076 57 L CA 1.118 55.820 54.840 -0.231 0.000 0.761 57 L CB 0.132 41.893 42.059 -0.497 0.000 0.921 57 L HN -0.194 nan 8.230 nan 0.000 0.444 58 I N 0.845 121.320 120.570 -0.158 0.000 2.382 58 I HA 0.326 4.505 4.170 0.015 0.000 0.286 58 I C -2.248 173.778 176.117 -0.151 0.000 1.002 58 I CA -1.926 59.240 61.300 -0.224 0.000 1.135 58 I CB 1.312 39.266 38.000 -0.076 0.000 1.288 58 I HN -0.018 nan 8.210 nan 0.000 0.448 59 P HA -0.078 nan 4.420 nan 0.000 0.262 59 P C -0.369 176.958 177.300 0.045 0.000 1.182 59 P CA -0.044 63.032 63.100 -0.041 0.000 0.761 59 P CB 0.215 31.886 31.700 -0.048 0.000 0.795 60 F N 3.222 123.172 119.950 0.001 0.000 2.608 60 F HA 0.262 4.798 4.527 0.014 0.000 0.380 60 F C 1.579 177.394 175.800 0.025 0.000 1.083 60 F CA 1.993 60.008 58.000 0.025 0.000 1.266 60 F CB -0.227 38.807 39.000 0.057 0.000 1.076 60 F HN 0.673 nan 8.300 nan 0.000 0.574 61 G N 2.801 111.443 108.800 -0.265 0.000 2.175 61 G HA2 -0.248 3.721 3.960 0.015 0.000 0.244 61 G HA3 -0.248 3.721 3.960 0.015 0.000 0.244 61 G C 0.283 175.158 174.900 -0.041 0.000 0.982 61 G CA 0.058 45.110 45.100 -0.080 0.000 0.641 61 G HN 0.832 nan 8.290 nan 0.000 0.527 62 S N 1.250 116.926 115.700 -0.041 0.000 2.549 62 S HA 0.517 4.997 4.470 0.015 0.000 0.283 62 S C 1.036 175.633 174.600 -0.006 0.000 1.320 62 S CA 0.342 58.545 58.200 0.006 0.000 1.058 62 S CB 1.116 64.334 63.200 0.030 0.000 0.882 62 S HN 1.468 nan 8.310 nan 0.000 0.498 63 S N 2.405 118.116 115.700 0.019 0.000 2.589 63 S HA 0.117 4.596 4.470 0.015 0.000 0.265 63 S C 0.351 174.965 174.600 0.022 0.000 1.342 63 S CA -0.563 57.645 58.200 0.014 0.000 1.005 63 S CB 0.319 63.531 63.200 0.020 0.000 0.909 63 S HN 0.600 nan 8.310 nan 0.000 0.555 64 D N 0.859 121.268 120.400 0.016 0.000 2.351 64 D HA 0.009 4.659 4.640 0.015 0.000 0.216 64 D C 1.645 177.963 176.300 0.030 0.000 0.968 64 D CA 1.066 55.080 54.000 0.023 0.000 0.899 64 D CB -0.451 40.360 40.800 0.018 0.000 0.907 64 D HN 0.644 nan 8.370 nan 0.000 0.514 65 T N 0.119 114.690 114.554 0.028 0.000 2.770 65 T HA -0.060 4.300 4.350 0.015 0.000 0.258 65 T C 1.700 176.417 174.700 0.029 0.000 1.039 65 T CA 0.842 62.956 62.100 0.023 0.000 1.143 65 T CB 0.017 68.895 68.868 0.018 0.000 0.866 65 T HN 0.193 nan 8.240 nan 0.000 0.428 66 E N 0.641 120.871 120.200 0.050 0.000 2.150 66 E HA -0.063 4.296 4.350 0.015 0.000 0.193 66 E C 2.324 179.032 176.600 0.180 0.000 0.985 66 E CA 0.587 57.038 56.400 0.086 0.000 0.814 66 E CB -0.027 29.754 29.700 0.136 0.000 0.752 66 E HN 0.274 nan 8.360 nan 0.000 0.466 67 R N 1.459 122.045 120.500 0.143 0.000 2.073 67 R HA -0.203 4.146 4.340 0.015 0.000 0.234 67 R C 2.374 178.745 176.300 0.119 0.000 1.134 67 R CA 1.771 57.957 56.100 0.144 0.000 0.952 67 R CB -0.110 30.232 30.300 0.069 0.000 0.850 67 R HN 0.148 nan 8.270 nan 0.000 0.433 68 E N -0.037 120.203 120.200 0.066 0.000 2.085 68 E HA -0.230 4.129 4.350 0.015 0.000 0.194 68 E C 1.795 178.411 176.600 0.026 0.000 0.994 68 E CA 1.753 58.179 56.400 0.044 0.000 0.801 68 E CB -0.212 29.505 29.700 0.029 0.000 0.743 68 E HN 0.351 nan 8.360 nan 0.000 0.453 69 S N -0.777 114.913 115.700 -0.016 0.000 2.382 69 S HA -0.179 4.300 4.470 0.015 0.000 0.228 69 S C 1.763 176.294 174.600 -0.114 0.000 1.027 69 S CA 1.497 59.646 58.200 -0.085 0.000 0.991 69 S CB -0.386 62.721 63.200 -0.154 0.000 0.823 69 S HN 0.477 nan 8.310 nan 0.000 0.469 70 H N 0.638 119.724 119.070 0.026 0.000 2.326 70 H HA 0.136 4.701 4.556 0.016 0.000 0.301 70 H C 2.101 177.451 175.328 0.037 0.000 1.081 70 H CA 2.039 58.100 56.048 0.022 0.000 1.334 70 H CB -0.166 29.591 29.762 -0.007 0.000 1.385 70 H HN 0.349 nan 8.280 nan 0.000 0.504 71 I N 0.505 121.162 120.570 0.145 0.000 2.179 71 I HA -0.272 3.907 4.170 0.015 0.000 0.242 71 I C 2.445 178.643 176.117 0.136 0.000 1.088 71 I CA 1.313 62.685 61.300 0.119 0.000 1.357 71 I CB -0.223 37.827 38.000 0.083 0.000 1.051 71 I HN 0.200 nan 8.210 nan 0.000 0.409 72 K N 1.124 121.573 120.400 0.081 0.000 2.032 72 K HA -0.186 4.143 4.320 0.015 0.000 0.209 72 K C 2.326 178.962 176.600 0.059 0.000 1.048 72 K CA 1.479 57.798 56.287 0.054 0.000 0.927 72 K CB -0.013 32.500 32.500 0.023 0.000 0.712 72 K HN 0.185 nan 8.250 nan 0.000 0.441 73 R N -0.595 119.946 120.500 0.068 0.000 2.096 73 R HA -0.146 4.203 4.340 0.015 0.000 0.235 73 R C 2.264 178.638 176.300 0.123 0.000 1.127 73 R CA 1.536 57.681 56.100 0.076 0.000 0.968 73 R CB -0.423 29.921 30.300 0.074 0.000 0.861 73 R HN 0.214 nan 8.270 nan 0.000 0.440 74 F N 1.695 121.644 119.950 -0.001 0.000 2.075 74 F HA -0.149 4.387 4.527 0.015 0.000 0.297 74 F C 2.455 178.245 175.800 -0.017 0.000 1.113 74 F CA 1.459 59.451 58.000 -0.012 0.000 1.218 74 F CB -0.242 38.727 39.000 -0.052 0.000 0.984 74 F HN -0.210 nan 8.300 nan 0.000 0.472 75 R N 0.014 120.501 120.500 -0.022 0.000 2.120 75 R HA -0.186 4.164 4.340 0.015 0.000 0.234 75 R C 2.265 178.495 176.300 -0.116 0.000 1.123 75 R CA 1.718 57.746 56.100 -0.120 0.000 0.975 75 R CB -0.268 30.025 30.300 -0.012 0.000 0.866 75 R HN 0.477 nan 8.270 nan 0.000 0.446 76 Q N -0.786 118.978 119.800 -0.060 0.000 2.119 76 Q HA -0.099 4.250 4.340 0.015 0.000 0.201 76 Q C 2.053 178.008 176.000 -0.077 0.000 0.972 76 Q CA 1.491 57.263 55.803 -0.052 0.000 0.847 76 Q CB -0.013 28.713 28.738 -0.020 0.000 0.903 76 Q HN 0.373 nan 8.270 nan 0.000 0.433 77 A N 0.754 123.515 122.820 -0.099 0.000 1.898 77 A HA -0.153 4.176 4.320 0.015 0.000 0.216 77 A C 2.034 179.522 177.584 -0.161 0.000 1.181 77 A CA 1.027 53.000 52.037 -0.106 0.000 0.620 77 A CB -0.628 18.322 19.000 -0.084 0.000 0.819 77 A HN 0.275 nan 8.150 nan 0.000 0.442 78 L N -0.513 120.548 121.223 -0.270 0.000 2.017 78 L HA -0.196 4.153 4.340 0.015 0.000 0.208 78 L C 2.140 178.923 176.870 -0.145 0.000 1.073 78 L CA 1.557 56.246 54.840 -0.252 0.000 0.745 78 L CB -0.753 41.096 42.059 -0.349 0.000 0.894 78 L HN 0.290 nan 8.230 nan 0.000 0.432 79 D N 0.220 120.547 120.400 -0.121 0.000 2.178 79 D HA -0.150 4.499 4.640 0.015 0.000 0.201 79 D C 2.157 178.421 176.300 -0.059 0.000 0.980 79 D CA 1.493 55.447 54.000 -0.076 0.000 0.842 79 D CB 0.033 40.798 40.800 -0.059 0.000 0.948 79 D HN 0.329 nan 8.370 nan 0.000 0.472 80 A N 0.194 122.977 122.820 -0.061 0.000 2.066 80 A HA -0.072 4.257 4.320 0.015 0.000 0.218 80 A C 2.170 179.728 177.584 -0.043 0.000 1.157 80 A CA 1.904 53.914 52.037 -0.045 0.000 0.670 80 A CB -0.342 18.633 19.000 -0.041 0.000 0.804 80 A HN 0.356 nan 8.150 nan 0.000 0.453 81 T N -5.622 108.899 114.554 -0.054 0.000 2.990 81 T HA 0.412 4.772 4.350 0.015 0.000 0.250 81 T C 1.433 176.111 174.700 -0.037 0.000 1.041 81 T CA 1.085 63.158 62.100 -0.044 0.000 1.010 81 T CB 0.238 69.075 68.868 -0.051 0.000 1.003 81 T HN 1.575 nan 8.240 nan 0.000 0.499 82 G N 1.955 110.727 108.800 -0.047 0.000 2.148 82 G HA2 -0.233 3.736 3.960 0.015 0.000 0.254 82 G HA3 -0.233 3.736 3.960 0.015 0.000 0.254 82 G C 0.135 174.997 174.900 -0.064 0.000 0.981 82 G CA 0.197 45.272 45.100 -0.042 0.000 0.670 82 G HN 0.465 nan 8.290 nan 0.000 0.528 83 M N 1.687 121.239 119.600 -0.081 0.000 2.245 83 M HA 0.312 4.802 4.480 0.015 0.000 0.344 83 M C 1.310 177.529 176.300 -0.134 0.000 1.170 83 M CA 0.797 56.036 55.300 -0.102 0.000 1.135 83 M CB 0.400 32.955 32.600 -0.075 0.000 1.574 83 M HN 0.545 nan 8.290 nan 0.000 0.452 84 T N -0.282 114.159 114.554 -0.189 0.000 2.936 84 T HA 0.683 5.042 4.350 0.015 0.000 0.282 84 T C -0.242 174.439 174.700 -0.033 0.000 1.003 84 T CA -0.886 61.127 62.100 -0.145 0.000 1.005 84 T CB 1.530 70.249 68.868 -0.248 0.000 1.097 84 T HN 0.396 nan 8.240 nan 0.000 0.532 85 V N 3.186 123.123 119.914 0.038 0.000 2.320 85 V HA 0.307 4.436 4.120 0.015 0.000 0.268 85 V C -1.918 174.242 176.094 0.111 0.000 1.021 85 V CA -1.502 60.892 62.300 0.156 0.000 0.813 85 V CB 0.931 32.923 31.823 0.282 0.000 1.054 85 V HN 0.754 nan 8.190 nan 0.000 0.444 86 P HA 0.043 nan 4.420 nan 0.000 0.222 86 P C 0.307 177.621 177.300 0.023 0.000 1.153 86 P CA 0.918 64.056 63.100 0.065 0.000 0.798 86 P CB 0.388 32.149 31.700 0.102 0.000 0.796 87 M N -0.992 118.599 119.600 -0.014 0.000 2.520 87 M HA 0.660 5.149 4.480 0.015 0.000 0.280 87 M C -2.177 173.971 176.300 -0.254 0.000 1.232 87 M CA -1.005 54.191 55.300 -0.173 0.000 0.892 87 M CB 2.108 34.505 32.600 -0.338 0.000 1.728 87 M HN -0.144 nan 8.290 nan 0.000 0.475 88 A N 1.548 124.089 122.820 -0.464 0.000 2.594 88 A HA 0.913 5.242 4.320 0.015 0.000 0.291 88 A C -1.136 175.845 177.584 -1.006 0.000 1.105 88 A CA -0.303 51.262 52.037 -0.786 0.000 0.694 88 A CB 1.893 20.349 19.000 -0.905 0.000 1.291 88 A HN 0.942 nan 8.150 nan 0.000 0.410 89 T N -0.785 113.230 114.554 -0.899 0.000 2.762 89 T HA 0.705 5.064 4.350 0.015 0.000 0.301 89 T C -1.028 173.514 174.700 -0.262 0.000 1.299 89 T CA 0.130 61.801 62.100 -0.715 0.000 1.005 89 T CB 1.553 70.090 68.868 -0.553 0.000 1.377 89 T HN 1.001 nan 8.240 nan 0.000 0.504 90 T N 2.921 117.480 114.554 0.008 0.000 2.888 90 T HA 0.489 4.848 4.350 0.015 0.000 0.284 90 T C -0.354 174.416 174.700 0.117 0.000 1.017 90 T CA -0.804 61.362 62.100 0.110 0.000 1.022 90 T CB 1.068 70.004 68.868 0.114 0.000 1.013 90 T HN 0.542 nan 8.240 nan 0.000 0.465 91 N N 2.541 121.210 118.700 -0.052 0.000 2.437 91 N HA 0.192 4.941 4.740 0.015 0.000 0.243 91 N C -0.500 174.656 175.510 -0.590 0.000 1.041 91 N CA -0.362 52.372 53.050 -0.526 0.000 0.940 91 N CB 0.149 38.256 38.487 -0.633 0.000 1.133 91 N HN 0.570 nan 8.380 nan 0.000 0.506 92 L N 4.578 125.408 121.223 -0.655 0.000 3.094 92 L HA 0.278 4.627 4.340 0.015 0.000 0.254 92 L C 0.071 176.537 176.870 -0.673 0.000 1.298 92 L CA -0.173 54.028 54.840 -1.065 0.000 1.050 92 L CB -0.370 41.129 42.059 -0.932 0.000 1.420 92 L HN 0.496 nan 8.230 nan 0.000 0.548 93 F N -5.307 114.485 119.950 -0.262 0.000 2.839 93 F HA 0.225 4.762 4.527 0.015 0.000 0.355 93 F C 1.683 177.513 175.800 0.050 0.000 0.904 93 F CA -0.193 57.745 58.000 -0.105 0.000 1.098 93 F CB -0.224 38.668 39.000 -0.180 0.000 0.982 93 F HN -0.259 nan 8.300 nan 0.000 0.600 94 T N -0.562 113.922 114.554 -0.116 0.000 2.809 94 T HA -0.086 4.273 4.350 0.015 0.000 0.260 94 T C 0.376 175.083 174.700 0.012 0.000 1.039 94 T CA 1.490 63.597 62.100 0.011 0.000 1.141 94 T CB -0.572 68.229 68.868 -0.111 0.000 0.869 94 T HN 0.329 nan 8.240 nan 0.000 0.437 95 H N 2.909 121.948 119.070 -0.051 0.000 2.848 95 H HA 0.109 4.674 4.556 0.015 0.000 0.341 95 H C -1.488 173.752 175.328 -0.147 0.000 1.060 95 H CA -1.617 54.301 56.048 -0.215 0.000 1.444 95 H CB 1.067 30.547 29.762 -0.470 0.000 1.446 95 H HN -0.064 nan 8.280 nan 0.000 0.583 96 P HA -0.210 nan 4.420 nan 0.000 0.220 96 P C 1.531 178.737 177.300 -0.157 0.000 1.144 96 P CA 0.770 63.704 63.100 -0.278 0.000 0.800 96 P CB 0.128 31.629 31.700 -0.333 0.000 0.772 97 V N -1.269 118.589 119.914 -0.094 0.000 2.720 97 V HA -0.158 3.971 4.120 0.015 0.000 0.256 97 V C 1.346 177.273 176.094 -0.279 0.000 1.082 97 V CA 1.492 63.655 62.300 -0.229 0.000 1.101 97 V CB -1.215 30.370 31.823 -0.397 0.000 0.693 97 V HN -0.107 nan 8.190 nan 0.000 0.479 98 F N 0.912 120.897 119.950 0.058 0.000 2.645 98 F HA 0.235 4.772 4.527 0.018 0.000 0.300 98 F C 1.938 177.729 175.800 -0.014 0.000 1.115 98 F CA -0.014 57.998 58.000 0.021 0.000 1.355 98 F CB -0.598 38.407 39.000 0.009 0.000 1.026 98 F HN 0.283 nan 8.300 nan 0.000 0.536 99 K N -0.508 119.941 120.400 0.082 0.000 2.211 99 K HA -0.206 4.123 4.320 0.015 0.000 0.204 99 K C 0.790 177.407 176.600 0.029 0.000 1.047 99 K CA 2.018 58.326 56.287 0.036 0.000 0.935 99 K CB -0.143 32.351 32.500 -0.009 0.000 0.728 99 K HN 0.144 nan 8.250 nan 0.000 0.452 100 D N 0.304 120.728 120.400 0.041 0.000 2.440 100 D HA 0.210 4.859 4.640 0.015 0.000 0.216 100 D C -0.123 176.196 176.300 0.032 0.000 1.150 100 D CA 0.605 54.620 54.000 0.025 0.000 0.832 100 D CB 0.879 41.690 40.800 0.018 0.000 0.992 100 D HN 0.479 nan 8.370 nan 0.000 0.502 101 G N -1.960 106.876 108.800 0.060 0.000 2.440 101 G HA2 0.258 4.227 3.960 0.015 0.000 0.684 101 G HA3 0.258 4.227 3.960 0.015 0.000 0.684 101 G C 0.468 175.448 174.900 0.134 0.000 1.309 101 G CA -0.343 44.772 45.100 0.024 0.000 0.931 101 G HN 0.239 nan 8.290 nan 0.000 0.612 102 G N -1.158 107.629 108.800 -0.022 0.000 2.687 102 G HA2 0.429 4.398 3.960 0.015 0.000 0.222 102 G HA3 0.429 4.398 3.960 0.015 0.000 0.222 102 G C 1.311 176.286 174.900 0.124 0.000 1.445 102 G CA 1.035 46.138 45.100 0.005 0.000 0.836 102 G HN 0.524 nan 8.290 nan 0.000 0.598 103 F N 2.194 122.093 119.950 -0.084 0.000 2.502 103 F HA 0.129 4.662 4.527 0.010 0.000 0.298 103 F C 2.466 178.235 175.800 -0.051 0.000 1.111 103 F CA 1.183 59.125 58.000 -0.097 0.000 1.445 103 F CB -0.579 38.304 39.000 -0.195 0.000 1.081 103 F HN 0.274 nan 8.300 nan 0.000 0.558 104 T N -2.903 111.729 114.554 0.130 0.000 3.288 104 T HA 0.646 5.005 4.350 0.015 0.000 0.293 104 T C 0.482 175.214 174.700 0.054 0.000 1.008 104 T CA -0.144 62.001 62.100 0.076 0.000 0.929 104 T CB -0.534 68.358 68.868 0.039 0.000 1.152 104 T HN 0.098 nan 8.240 nan 0.000 0.517 105 A N 1.801 124.667 122.820 0.077 0.000 2.531 105 A HA 0.319 4.648 4.320 0.015 0.000 0.236 105 A C 1.376 178.992 177.584 0.053 0.000 1.062 105 A CA -0.320 51.759 52.037 0.071 0.000 0.760 105 A CB 0.038 19.104 19.000 0.109 0.000 0.995 105 A HN 0.385 nan 8.150 nan 0.000 0.501 106 N N 0.921 119.642 118.700 0.035 0.000 2.223 106 N HA -0.079 4.670 4.740 0.015 0.000 0.185 106 N C -0.176 175.350 175.510 0.027 0.000 1.016 106 N CA 1.028 54.094 53.050 0.026 0.000 0.863 106 N CB -0.110 38.387 38.487 0.016 0.000 0.983 106 N HN 0.664 nan 8.380 nan 0.000 0.429 107 D N 0.652 121.069 120.400 0.029 0.000 2.339 107 D HA 0.006 4.655 4.640 0.015 0.000 0.256 107 D C 1.210 177.534 176.300 0.040 0.000 1.214 107 D CA -0.008 54.008 54.000 0.025 0.000 0.877 107 D CB 1.258 42.068 40.800 0.015 0.000 1.111 107 D HN 0.132 nan 8.370 nan 0.000 0.478 108 R N 2.481 123.000 120.500 0.032 0.000 2.091 108 R HA -0.184 4.165 4.340 0.015 0.000 0.238 108 R C 1.224 177.554 176.300 0.049 0.000 1.136 108 R CA 1.719 57.841 56.100 0.038 0.000 0.959 108 R CB 0.156 30.471 30.300 0.025 0.000 0.856 108 R HN 0.431 nan 8.270 nan 0.000 0.437 109 D N -0.506 119.918 120.400 0.040 0.000 2.264 109 D HA -0.110 4.540 4.640 0.015 0.000 0.208 109 D C 1.767 178.120 176.300 0.088 0.000 0.966 109 D CA 0.736 54.765 54.000 0.048 0.000 0.864 109 D CB -0.297 40.513 40.800 0.016 0.000 0.933 109 D HN 0.176 nan 8.370 nan 0.000 0.499 110 V N 0.576 120.543 119.914 0.087 0.000 2.488 110 V HA -0.107 4.022 4.120 0.015 0.000 0.246 110 V C 2.642 178.883 176.094 0.244 0.000 1.046 110 V CA 1.278 63.666 62.300 0.147 0.000 1.053 110 V CB -0.427 31.454 31.823 0.097 0.000 0.679 110 V HN 0.150 nan 8.190 nan 0.000 0.458 111 R N -0.040 120.565 120.500 0.176 0.000 2.081 111 R HA -0.114 4.236 4.340 0.015 0.000 0.235 111 R C 2.515 178.907 176.300 0.154 0.000 1.131 111 R CA 1.334 57.541 56.100 0.178 0.000 0.960 111 R CB -0.356 30.010 30.300 0.110 0.000 0.856 111 R HN 0.474 nan 8.270 nan 0.000 0.436 112 R N -0.278 120.294 120.500 0.120 0.000 2.073 112 R HA -0.179 4.170 4.340 0.015 0.000 0.234 112 R C 2.239 178.610 176.300 0.119 0.000 1.134 112 R CA 1.654 57.805 56.100 0.084 0.000 0.952 112 R CB -0.557 29.785 30.300 0.071 0.000 0.850 112 R HN 0.238 nan 8.270 nan 0.000 0.433 113 Y N 1.476 121.817 120.300 0.068 0.000 2.151 113 Y HA -0.280 4.279 4.550 0.016 0.000 0.284 113 Y C 2.264 178.272 175.900 0.179 0.000 1.166 113 Y CA 1.373 59.528 58.100 0.091 0.000 1.163 113 Y CB -0.471 38.028 38.460 0.064 0.000 0.974 113 Y HN 0.086 nan 8.280 nan 0.000 0.511 114 A N 0.189 123.129 122.820 0.200 0.000 1.908 114 A HA -0.184 4.145 4.320 0.015 0.000 0.218 114 A C 2.367 180.010 177.584 0.097 0.000 1.181 114 A CA 1.923 54.073 52.037 0.188 0.000 0.627 114 A CB -1.147 18.042 19.000 0.315 0.000 0.818 114 A HN 0.568 nan 8.150 nan 0.000 0.445 115 L N -1.218 120.047 121.223 0.071 0.000 2.056 115 L HA -0.153 4.196 4.340 0.015 0.000 0.207 115 L C 2.883 179.689 176.870 -0.105 0.000 1.078 115 L CA 0.945 55.761 54.840 -0.040 0.000 0.749 115 L CB -0.403 41.586 42.059 -0.116 0.000 0.901 115 L HN 0.288 nan 8.230 nan 0.000 0.433 116 R N 0.193 120.619 120.500 -0.124 0.000 2.075 116 R HA -0.169 4.180 4.340 0.015 0.000 0.232 116 R C 2.134 178.325 176.300 -0.182 0.000 1.126 116 R CA 1.143 57.150 56.100 -0.155 0.000 0.963 116 R CB -0.498 29.732 30.300 -0.118 0.000 0.858 116 R HN 0.339 nan 8.270 nan 0.000 0.435 117 K N 0.173 120.418 120.400 -0.259 0.000 2.057 117 K HA -0.103 4.226 4.320 0.015 0.000 0.207 117 K C 1.817 178.370 176.600 -0.077 0.000 1.049 117 K CA 1.806 57.965 56.287 -0.214 0.000 0.931 117 K CB 0.038 32.363 32.500 -0.292 0.000 0.714 117 K HN 0.068 nan 8.250 nan 0.000 0.440 118 T N 1.477 116.009 114.554 -0.038 0.000 2.674 118 T HA -0.110 4.249 4.350 0.015 0.000 0.265 118 T C 1.848 176.517 174.700 -0.051 0.000 1.039 118 T CA 1.503 63.625 62.100 0.036 0.000 1.150 118 T CB -0.174 68.770 68.868 0.127 0.000 0.864 118 T HN 0.175 nan 8.240 nan 0.000 0.427 119 I N 0.605 121.096 120.570 -0.132 0.000 2.208 119 I HA -0.198 3.981 4.170 0.015 0.000 0.245 119 I C 2.872 178.928 176.117 -0.102 0.000 1.097 119 I CA 1.248 62.413 61.300 -0.225 0.000 1.363 119 I CB -0.330 37.381 38.000 -0.481 0.000 1.051 119 I HN 0.136 nan 8.210 nan 0.000 0.413 120 R N 0.734 121.191 120.500 -0.072 0.000 2.105 120 R HA -0.231 4.119 4.340 0.015 0.000 0.239 120 R C 2.023 178.358 176.300 0.058 0.000 1.135 120 R CA 2.038 58.136 56.100 -0.003 0.000 0.967 120 R CB -0.205 30.083 30.300 -0.020 0.000 0.861 120 R HN 0.287 nan 8.270 nan 0.000 0.442 121 N N 0.080 118.825 118.700 0.076 0.000 2.376 121 N HA 0.008 4.757 4.740 0.015 0.000 0.177 121 N C 1.558 177.163 175.510 0.157 0.000 1.024 121 N CA 0.582 53.737 53.050 0.177 0.000 0.893 121 N CB 0.092 38.734 38.487 0.258 0.000 0.980 121 N HN 0.192 nan 8.380 nan 0.000 0.439 122 I N 0.424 120.959 120.570 -0.060 0.000 2.226 122 I HA -0.253 3.926 4.170 0.015 0.000 0.245 122 I C 1.316 177.425 176.117 -0.014 0.000 1.100 122 I CA 1.067 62.248 61.300 -0.197 0.000 1.374 122 I CB -0.230 37.658 38.000 -0.187 0.000 1.057 122 I HN 0.134 nan 8.210 nan 0.000 0.413 123 D N 0.652 121.108 120.400 0.094 0.000 2.117 123 D HA -0.179 4.470 4.640 0.015 0.000 0.197 123 D C 2.015 178.343 176.300 0.046 0.000 0.987 123 D CA 1.152 55.203 54.000 0.085 0.000 0.829 123 D CB -0.278 40.629 40.800 0.178 0.000 0.961 123 D HN 0.191 nan 8.370 nan 0.000 0.460 124 L N 0.980 122.273 121.223 0.117 0.000 2.027 124 L HA -0.030 4.319 4.340 0.015 0.000 0.206 124 L C 2.160 179.157 176.870 0.212 0.000 1.074 124 L CA 1.726 56.667 54.840 0.168 0.000 0.745 124 L CB -0.871 41.328 42.059 0.233 0.000 0.898 124 L HN -0.031 nan 8.230 nan 0.000 0.433 125 A N -0.970 122.001 122.820 0.251 0.000 1.883 125 A HA -0.193 4.136 4.320 0.015 0.000 0.217 125 A C 2.292 179.929 177.584 0.089 0.000 1.186 125 A CA 2.255 54.437 52.037 0.242 0.000 0.624 125 A CB -1.246 17.909 19.000 0.259 0.000 0.822 125 A HN 0.314 nan 8.150 nan 0.000 0.444 126 V N 1.307 121.181 119.914 -0.066 0.000 2.332 126 V HA -0.298 3.831 4.120 0.015 0.000 0.248 126 V C 2.575 178.610 176.094 -0.099 0.000 1.055 126 V CA 2.374 64.555 62.300 -0.198 0.000 1.038 126 V CB -0.977 30.481 31.823 -0.610 0.000 0.651 126 V HN 0.915 nan 8.190 nan 0.000 0.450 127 E N -0.247 119.928 120.200 -0.042 0.000 2.274 127 E HA -0.168 4.192 4.350 0.015 0.000 0.194 127 E C 1.848 178.471 176.600 0.039 0.000 0.996 127 E CA 0.800 57.202 56.400 0.004 0.000 0.840 127 E CB -0.232 29.484 29.700 0.027 0.000 0.772 127 E HN 0.424 nan 8.360 nan 0.000 0.491 128 L N 0.371 121.646 121.223 0.086 0.000 2.554 128 L HA 0.218 4.567 4.340 0.015 0.000 0.226 128 L C 1.555 178.474 176.870 0.082 0.000 1.137 128 L CA 1.470 56.379 54.840 0.114 0.000 0.863 128 L CB 0.084 42.283 42.059 0.234 0.000 0.985 128 L HN 0.475 nan 8.230 nan 0.000 0.451 129 G N -1.687 107.141 108.800 0.047 0.000 2.179 129 G HA2 -0.188 3.781 3.960 0.015 0.000 0.220 129 G HA3 -0.188 3.781 3.960 0.015 0.000 0.220 129 G C 0.556 175.470 174.900 0.022 0.000 0.990 129 G CA -0.033 45.080 45.100 0.021 0.000 0.646 129 G HN 0.629 nan 8.290 nan 0.000 0.517 130 A N 0.206 123.052 122.820 0.043 0.000 2.488 130 A HA 0.613 4.942 4.320 0.015 0.000 0.249 130 A C 1.281 178.853 177.584 -0.020 0.000 1.083 130 A CA 0.765 52.816 52.037 0.024 0.000 0.768 130 A CB 0.384 19.408 19.000 0.039 0.000 1.017 130 A HN 0.172 nan 8.150 nan 0.000 0.496 131 K N 1.173 121.552 120.400 -0.034 0.000 2.360 131 K HA 0.110 4.439 4.320 0.015 0.000 0.196 131 K C -0.169 176.375 176.600 -0.092 0.000 1.049 131 K CA 0.650 56.896 56.287 -0.069 0.000 1.049 131 K CB 0.647 33.105 32.500 -0.069 0.000 0.881 131 K HN 0.674 nan 8.250 nan 0.000 0.542 132 T N 0.478 114.989 114.554 -0.072 0.000 2.841 132 T HA 0.333 4.692 4.350 0.015 0.000 0.283 132 T C -1.534 173.112 174.700 -0.090 0.000 1.000 132 T CA -0.465 61.592 62.100 -0.071 0.000 0.977 132 T CB 1.380 70.221 68.868 -0.045 0.000 0.979 132 T HN -0.029 nan 8.240 nan 0.000 0.446 133 Y N 2.819 123.038 120.300 -0.135 0.000 2.326 133 Y HA 0.588 5.145 4.550 0.013 0.000 0.331 133 Y C -0.713 175.255 175.900 0.113 0.000 0.962 133 Y CA -0.730 57.332 58.100 -0.063 0.000 1.167 133 Y CB 0.952 39.344 38.460 -0.112 0.000 1.148 133 Y HN 0.406 nan 8.280 nan 0.000 0.463 134 V N 5.369 125.104 119.914 -0.299 0.000 2.539 134 V HA 0.717 4.847 4.120 0.015 0.000 0.292 134 V C -0.245 175.917 176.094 0.113 0.000 1.045 134 V CA -0.508 61.770 62.300 -0.036 0.000 0.945 134 V CB 1.367 33.093 31.823 -0.162 0.000 0.993 134 V HN 0.868 nan 8.190 nan 0.000 0.464 135 A N 4.993 128.006 122.820 0.321 0.000 2.293 135 A HA 0.565 4.894 4.320 0.015 0.000 0.312 135 A C -1.294 176.482 177.584 0.320 0.000 1.309 135 A CA -0.454 51.807 52.037 0.374 0.000 0.839 135 A CB 0.316 19.727 19.000 0.685 0.000 1.155 135 A HN 0.924 nan 8.150 nan 0.000 0.501 136 W N 3.606 124.947 121.300 0.068 0.000 2.296 136 W HA 0.557 5.222 4.660 0.009 0.000 0.316 136 W C 0.365 176.862 176.519 -0.037 0.000 1.022 136 W CA -1.146 56.213 57.345 0.023 0.000 1.324 136 W CB 1.155 30.606 29.460 -0.015 0.000 1.227 136 W HN 0.724 nan 8.180 nan 0.000 0.409 137 G N 3.942 112.454 108.800 -0.481 0.000 3.343 137 G HA2 0.292 4.262 3.960 0.015 0.000 0.264 137 G HA3 0.292 4.262 3.960 0.015 0.000 0.264 137 G C 0.922 175.271 174.900 -0.918 0.000 0.884 137 G CA 0.045 44.784 45.100 -0.602 0.000 1.916 137 G HN 0.850 nan 8.290 nan 0.000 0.618 138 G N 1.330 109.141 108.800 -1.648 0.000 2.432 138 G HA2 -0.155 3.814 3.960 0.015 0.000 0.219 138 G HA3 -0.155 3.814 3.960 0.015 0.000 0.219 138 G C 1.674 176.155 174.900 -0.699 0.000 1.135 138 G CA 0.103 44.149 45.100 -1.757 0.000 0.767 138 G HN 0.438 nan 8.290 nan 0.000 0.550 139 R N 0.660 120.866 120.500 -0.491 0.000 2.359 139 R HA 0.125 4.474 4.340 0.015 0.000 0.231 139 R C -0.260 175.925 176.300 -0.192 0.000 0.913 139 R CA 0.024 55.983 56.100 -0.235 0.000 1.075 139 R CB 0.329 30.563 30.300 -0.110 0.000 1.087 139 R HN 0.321 nan 8.270 nan 0.000 0.515 140 E N 1.333 121.387 120.200 -0.244 0.000 2.052 140 E HA 0.433 4.793 4.350 0.015 0.000 0.283 140 E C 0.643 177.167 176.600 -0.127 0.000 1.071 140 E CA -0.102 56.202 56.400 -0.161 0.000 0.851 140 E CB 1.178 30.775 29.700 -0.172 0.000 1.066 140 E HN 0.329 nan 8.360 nan 0.000 0.396 141 G N 1.024 109.773 108.800 -0.084 0.000 2.441 141 G HA2 0.526 4.495 3.960 0.015 0.000 0.222 141 G HA3 0.526 4.495 3.960 0.015 0.000 0.222 141 G C -1.540 173.332 174.900 -0.046 0.000 1.254 141 G CA -0.018 45.041 45.100 -0.069 0.000 0.959 141 G HN 0.713 nan 8.290 nan 0.000 0.474 142 A N -1.774 121.022 122.820 -0.040 0.000 2.586 142 A HA 0.768 5.097 4.320 0.015 0.000 0.291 142 A C -0.415 177.155 177.584 -0.022 0.000 1.062 142 A CA 0.365 52.386 52.037 -0.026 0.000 0.666 142 A CB 1.107 20.096 19.000 -0.019 0.000 1.281 142 A HN 0.643 nan 8.150 nan 0.000 0.421 143 E N 0.015 120.206 120.200 -0.016 0.000 2.473 143 E HA 0.235 4.594 4.350 0.015 0.000 0.204 143 E C 0.258 176.854 176.600 -0.008 0.000 0.994 143 E CA 1.035 57.428 56.400 -0.011 0.000 0.945 143 E CB 0.800 30.494 29.700 -0.009 0.000 0.990 143 E HN 0.772 nan 8.360 nan 0.000 0.493 144 S N -2.092 113.603 115.700 -0.008 0.000 2.564 144 S HA 0.610 5.089 4.470 0.015 0.000 0.274 144 S C 1.046 175.643 174.600 -0.004 0.000 1.124 144 S CA -0.548 57.649 58.200 -0.005 0.000 0.869 144 S CB 1.460 64.658 63.200 -0.004 0.000 1.105 144 S HN 0.014 nan 8.310 nan 0.000 0.472 145 G N 0.495 109.294 108.800 -0.002 0.000 2.403 145 G HA2 0.200 4.169 3.960 0.015 0.000 0.216 145 G HA3 0.200 4.169 3.960 0.015 0.000 0.216 145 G C 1.159 176.059 174.900 0.000 0.000 1.154 145 G CA 0.580 45.679 45.100 -0.001 0.000 0.784 145 G HN 1.187 nan 8.290 nan 0.000 0.538 146 A N 0.511 123.331 122.820 0.001 0.000 2.218 146 A HA 0.631 4.961 4.320 0.015 0.000 0.209 146 A C 2.452 180.037 177.584 0.001 0.000 1.168 146 A CA 1.230 53.268 52.037 0.002 0.000 0.804 146 A CB -0.194 18.807 19.000 0.002 0.000 0.834 146 A HN 0.534 nan 8.150 nan 0.000 0.482 147 A N -0.954 121.865 122.820 -0.001 0.000 2.067 147 A HA 0.131 4.460 4.320 0.015 0.000 0.219 147 A C 1.053 178.637 177.584 -0.001 0.000 1.158 147 A CA 1.396 53.432 52.037 -0.002 0.000 0.661 147 A CB -0.077 18.920 19.000 -0.005 0.000 0.801 147 A HN 0.251 nan 8.150 nan 0.000 0.452 148 K N 0.515 120.915 120.400 -0.000 0.000 2.565 148 K HA 0.254 4.583 4.320 0.015 0.000 0.249 148 K C -1.919 174.683 176.600 0.005 0.000 0.958 148 K CA -0.577 55.711 56.287 0.001 0.000 0.806 148 K CB 1.209 33.707 32.500 -0.005 0.000 1.194 148 K HN 0.084 nan 8.250 nan 0.000 0.434 149 D N 4.285 124.690 120.400 0.009 0.000 2.325 149 D HA 0.072 4.721 4.640 0.015 0.000 0.251 149 D C 0.554 176.863 176.300 0.015 0.000 1.196 149 D CA -0.034 53.974 54.000 0.012 0.000 0.866 149 D CB 1.361 42.170 40.800 0.014 0.000 1.101 149 D HN 0.327 nan 8.370 nan 0.000 0.476 150 V N 5.577 125.500 119.914 0.015 0.000 2.548 150 V HA -0.148 3.982 4.120 0.015 0.000 0.249 150 V C 2.528 178.641 176.094 0.032 0.000 1.055 150 V CA 1.229 63.540 62.300 0.018 0.000 1.065 150 V CB -0.345 31.486 31.823 0.015 0.000 0.681 150 V HN 0.544 nan 8.190 nan 0.000 0.462 151 R N -0.377 120.143 120.500 0.034 0.000 2.092 151 R HA -0.095 4.254 4.340 0.015 0.000 0.231 151 R C 2.192 178.519 176.300 0.045 0.000 1.119 151 R CA 1.295 57.421 56.100 0.043 0.000 0.970 151 R CB -0.397 29.925 30.300 0.035 0.000 0.864 151 R HN 0.402 nan 8.270 nan 0.000 0.440 152 V N 0.668 120.604 119.914 0.036 0.000 2.488 152 V HA -0.120 4.009 4.120 0.015 0.000 0.246 152 V C 2.336 178.456 176.094 0.043 0.000 1.046 152 V CA 1.696 64.017 62.300 0.036 0.000 1.053 152 V CB -0.408 31.430 31.823 0.026 0.000 0.679 152 V HN 0.357 nan 8.190 nan 0.000 0.458 153 A N -0.162 122.682 122.820 0.039 0.000 1.969 153 A HA -0.101 4.228 4.320 0.015 0.000 0.218 153 A C 2.172 179.794 177.584 0.063 0.000 1.169 153 A CA 1.457 53.519 52.037 0.041 0.000 0.635 153 A CB -0.450 18.563 19.000 0.022 0.000 0.810 153 A HN 0.510 nan 8.150 nan 0.000 0.445 154 L N -0.644 120.627 121.223 0.080 0.000 2.217 154 L HA -0.132 4.218 4.340 0.015 0.000 0.211 154 L C 1.829 178.815 176.870 0.194 0.000 1.107 154 L CA 0.914 55.844 54.840 0.150 0.000 0.783 154 L CB -0.490 41.670 42.059 0.168 0.000 0.919 154 L HN 0.276 nan 8.230 nan 0.000 0.442 155 D N -0.029 120.441 120.400 0.115 0.000 2.117 155 D HA -0.134 4.515 4.640 0.015 0.000 0.197 155 D C 2.343 178.691 176.300 0.080 0.000 0.987 155 D CA 0.923 54.974 54.000 0.086 0.000 0.829 155 D CB -0.071 40.759 40.800 0.050 0.000 0.961 155 D HN 0.108 nan 8.370 nan 0.000 0.460 156 R N 0.017 120.560 120.500 0.072 0.000 2.115 156 R HA -0.020 4.330 4.340 0.015 0.000 0.230 156 R C 2.175 178.516 176.300 0.068 0.000 1.111 156 R CA 0.439 56.571 56.100 0.052 0.000 0.976 156 R CB -0.658 29.672 30.300 0.050 0.000 0.870 156 R HN 0.272 nan 8.270 nan 0.000 0.445 157 M N 1.127 120.813 119.600 0.144 0.000 2.200 157 M HA -0.101 4.389 4.480 0.015 0.000 0.265 157 M C 2.142 178.682 176.300 0.400 0.000 1.066 157 M CA 1.677 57.116 55.300 0.232 0.000 1.127 157 M CB -0.082 32.627 32.600 0.181 0.000 1.379 157 M HN -0.056 nan 8.290 nan 0.000 0.420 158 K N -0.286 120.356 120.400 0.403 0.000 2.097 158 K HA -0.216 4.113 4.320 0.015 0.000 0.205 158 K C 2.021 178.665 176.600 0.073 0.000 1.050 158 K CA 1.746 58.179 56.287 0.244 0.000 0.938 158 K CB -0.318 32.221 32.500 0.066 0.000 0.718 158 K HN 0.550 nan 8.250 nan 0.000 0.442 159 E N 0.012 120.229 120.200 0.028 0.000 2.077 159 E HA -0.191 4.168 4.350 0.015 0.000 0.193 159 E C 1.815 178.335 176.600 -0.133 0.000 0.989 159 E CA 1.032 57.407 56.400 -0.041 0.000 0.800 159 E CB -0.126 29.552 29.700 -0.036 0.000 0.746 159 E HN 0.459 nan 8.360 nan 0.000 0.452 160 A N 0.386 123.049 122.820 -0.262 0.000 1.877 160 A HA -0.157 4.172 4.320 0.015 0.000 0.216 160 A C 1.875 179.083 177.584 -0.626 0.000 1.186 160 A CA 1.249 52.910 52.037 -0.627 0.000 0.620 160 A CB -0.838 17.436 19.000 -1.209 0.000 0.822 160 A HN 0.321 nan 8.150 nan 0.000 0.443 161 F N 0.518 120.280 119.950 -0.313 0.000 2.234 161 F HA -0.088 4.459 4.527 0.034 0.000 0.299 161 F C 1.960 177.673 175.800 -0.145 0.000 1.087 161 F CA 1.360 59.220 58.000 -0.232 0.000 1.340 161 F CB -0.245 38.651 39.000 -0.174 0.000 1.031 161 F HN 0.205 nan 8.300 nan 0.000 0.500 162 D N -0.004 120.413 120.400 0.028 0.000 2.178 162 D HA -0.093 4.556 4.640 0.015 0.000 0.202 162 D C 2.431 178.753 176.300 0.037 0.000 0.974 162 D CA 0.950 54.975 54.000 0.043 0.000 0.841 162 D CB -0.335 40.462 40.800 -0.006 0.000 0.953 162 D HN 0.240 nan 8.370 nan 0.000 0.478 163 L N 0.184 121.383 121.223 -0.039 0.000 2.109 163 L HA -0.073 4.276 4.340 0.015 0.000 0.207 163 L C 2.457 179.333 176.870 0.010 0.000 1.086 163 L CA 0.502 55.322 54.840 -0.033 0.000 0.760 163 L CB -0.174 41.823 42.059 -0.103 0.000 0.910 163 L HN 0.020 nan 8.230 nan 0.000 0.437 164 L N -0.770 120.419 121.223 -0.057 0.000 2.093 164 L HA -0.107 4.242 4.340 0.015 0.000 0.208 164 L C 2.591 179.586 176.870 0.208 0.000 1.085 164 L CA 1.251 56.101 54.840 0.017 0.000 0.755 164 L CB -1.026 40.884 42.059 -0.248 0.000 0.904 164 L HN 0.322 nan 8.230 nan 0.000 0.435 165 G N -0.723 108.189 108.800 0.187 0.000 2.422 165 G HA2 -0.245 3.724 3.960 0.015 0.000 0.218 165 G HA3 -0.245 3.724 3.960 0.015 0.000 0.218 165 G C 1.479 176.496 174.900 0.196 0.000 1.140 165 G CA 0.477 45.749 45.100 0.286 0.000 0.775 165 G HN 0.396 nan 8.290 nan 0.000 0.545 166 E N -0.752 119.537 120.200 0.149 0.000 2.072 166 E HA -0.151 4.208 4.350 0.015 0.000 0.190 166 E C 2.027 178.682 176.600 0.091 0.000 0.982 166 E CA 0.558 57.016 56.400 0.097 0.000 0.803 166 E CB -0.250 29.497 29.700 0.078 0.000 0.755 166 E HN 0.465 nan 8.360 nan 0.000 0.453 167 Y N 1.145 121.459 120.300 0.024 0.000 2.145 167 Y HA -0.219 4.340 4.550 0.014 0.000 0.286 167 Y C 2.158 178.044 175.900 -0.024 0.000 1.145 167 Y CA 1.900 59.999 58.100 -0.002 0.000 1.148 167 Y CB -0.432 38.039 38.460 0.019 0.000 0.981 167 Y HN 0.058 nan 8.280 nan 0.000 0.507 168 V N -3.436 116.459 119.914 -0.032 0.000 2.667 168 V HA -0.123 4.006 4.120 0.015 0.000 0.252 168 V C 1.930 177.907 176.094 -0.196 0.000 1.065 168 V CA 2.163 64.382 62.300 -0.136 0.000 1.083 168 V CB -1.255 30.678 31.823 0.184 0.000 0.692 168 V HN 0.407 nan 8.190 nan 0.000 0.468 169 T N 1.874 116.370 114.554 -0.096 0.000 2.777 169 T HA -0.119 4.240 4.350 0.015 0.000 0.266 169 T C 2.099 176.703 174.700 -0.160 0.000 1.040 169 T CA 2.146 64.195 62.100 -0.085 0.000 1.141 169 T CB -0.370 68.491 68.868 -0.012 0.000 0.868 169 T HN 0.876 nan 8.240 nan 0.000 0.444 170 S N 0.932 116.506 115.700 -0.210 0.000 2.461 170 S HA -0.005 4.474 4.470 0.015 0.000 0.228 170 S C 1.848 176.250 174.600 -0.329 0.000 1.005 170 S CA 0.328 58.400 58.200 -0.213 0.000 0.942 170 S CB -0.196 62.907 63.200 -0.160 0.000 0.776 170 S HN 0.273 nan 8.310 nan 0.000 0.514 171 Q N 0.942 120.398 119.800 -0.573 0.000 2.432 171 Q HA 0.222 4.572 4.340 0.015 0.000 0.205 171 Q C 1.443 177.109 176.000 -0.557 0.000 0.945 171 Q CA 0.689 56.026 55.803 -0.777 0.000 0.924 171 Q CB -0.513 27.218 28.738 -1.679 0.000 1.016 171 Q HN 0.800 nan 8.270 nan 0.000 0.503 172 G N 1.180 109.775 108.800 -0.342 0.000 2.249 172 G HA2 -0.275 3.694 3.960 0.015 0.000 0.273 172 G HA3 -0.275 3.694 3.960 0.015 0.000 0.273 172 G C -0.517 174.360 174.900 -0.039 0.000 1.036 172 G CA 0.067 45.075 45.100 -0.154 0.000 0.824 172 G HN 0.178 nan 8.290 nan 0.000 0.504 173 Y N -0.095 120.141 120.300 -0.106 0.000 2.309 173 Y HA 0.454 5.013 4.550 0.014 0.000 0.327 173 Y C 0.749 176.595 175.900 -0.091 0.000 1.172 173 Y CA -1.762 56.281 58.100 -0.094 0.000 1.280 173 Y CB 1.084 39.479 38.460 -0.108 0.000 1.234 173 Y HN 0.127 nan 8.280 nan 0.000 0.512 174 D N 1.482 121.933 120.400 0.084 0.000 2.564 174 D HA 0.154 4.803 4.640 0.015 0.000 0.226 174 D C -0.823 175.438 176.300 -0.065 0.000 1.149 174 D CA 0.197 54.191 54.000 -0.010 0.000 0.994 174 D CB -0.055 40.733 40.800 -0.020 0.000 1.029 174 D HN 0.486 nan 8.370 nan 0.000 0.517 175 T N 1.679 116.173 114.554 -0.100 0.000 2.952 175 T HA 0.486 4.845 4.350 0.015 0.000 0.305 175 T C -0.711 173.806 174.700 -0.304 0.000 1.064 175 T CA -0.709 61.278 62.100 -0.189 0.000 1.008 175 T CB 0.957 69.713 68.868 -0.187 0.000 1.078 175 T HN 0.147 nan 8.240 nan 0.000 0.459 176 R N 2.304 122.618 120.500 -0.310 0.000 2.787 176 R HA 0.637 4.986 4.340 0.015 0.000 0.271 176 R C -1.036 175.098 176.300 -0.276 0.000 0.993 176 R CA -0.710 55.230 56.100 -0.268 0.000 0.993 176 R CB 1.412 31.569 30.300 -0.238 0.000 1.155 176 R HN 0.432 nan 8.270 nan 0.000 0.486 177 F N 0.324 120.386 119.950 0.188 0.000 2.422 177 F HA 0.562 5.096 4.527 0.013 0.000 0.333 177 F C 0.334 176.342 175.800 0.347 0.000 1.095 177 F CA -0.706 57.468 58.000 0.291 0.000 1.038 177 F CB 1.856 41.054 39.000 0.329 0.000 1.156 177 F HN 0.454 nan 8.300 nan 0.000 0.483 178 A N 3.950 127.055 122.820 0.475 0.000 2.335 178 A HA 0.730 5.059 4.320 0.015 0.000 0.304 178 A C -0.802 176.944 177.584 0.269 0.000 1.118 178 A CA -0.582 51.639 52.037 0.307 0.000 0.757 178 A CB 0.460 19.620 19.000 0.267 0.000 1.188 178 A HN 0.742 nan 8.150 nan 0.000 0.460 179 I N 1.760 122.439 120.570 0.181 0.000 2.371 179 I HA 0.183 4.363 4.170 0.015 0.000 0.290 179 I C 0.589 176.814 176.117 0.180 0.000 1.028 179 I CA 0.089 61.488 61.300 0.164 0.000 1.345 179 I CB 1.302 39.320 38.000 0.030 0.000 1.407 179 I HN 0.741 nan 8.210 nan 0.000 0.501 180 E N 8.753 129.099 120.200 0.243 0.000 2.055 180 E HA 0.343 4.702 4.350 0.015 0.000 0.274 180 E C -2.390 174.411 176.600 0.335 0.000 0.949 180 E CA -2.039 54.531 56.400 0.283 0.000 0.775 180 E CB 1.038 30.926 29.700 0.314 0.000 1.097 180 E HN 0.249 nan 8.360 nan 0.000 0.404 181 P HA 0.168 nan 4.420 nan 0.000 0.274 181 P C -1.288 176.180 177.300 0.280 0.000 1.231 181 P CA -0.264 62.976 63.100 0.234 0.000 0.790 181 P CB 0.710 32.519 31.700 0.180 0.000 0.951 182 K N 2.575 123.049 120.400 0.124 0.000 2.561 182 K HA 0.253 4.583 4.320 0.015 0.000 0.254 182 K C -2.421 174.146 176.600 -0.055 0.000 0.942 182 K CA -1.657 54.581 56.287 -0.081 0.000 0.818 182 K CB 2.152 34.537 32.500 -0.191 0.000 1.306 182 K HN 0.115 nan 8.250 nan 0.000 0.435 183 P HA -0.088 nan 4.420 nan 0.000 0.221 183 P C -0.616 176.650 177.300 -0.058 0.000 1.155 183 P CA 0.891 63.956 63.100 -0.057 0.000 0.812 183 P CB 0.114 31.796 31.700 -0.031 0.000 0.801 184 N N -1.375 117.295 118.700 -0.051 0.000 3.116 184 N HA 0.077 4.827 4.740 0.015 0.000 0.244 184 N C -1.320 174.182 175.510 -0.013 0.000 1.485 184 N CA -0.512 52.520 53.050 -0.030 0.000 0.884 184 N CB 1.326 39.804 38.487 -0.016 0.000 1.415 184 N HN -0.117 nan 8.380 nan 0.000 0.524 185 E N -0.088 120.117 120.200 0.008 0.000 7.439 185 E HA -0.094 4.265 4.350 0.015 0.000 0.300 185 E C -2.165 174.486 176.600 0.085 0.000 0.813 185 E CA -0.084 56.338 56.400 0.038 0.000 1.419 185 E CB 0.197 29.925 29.700 0.047 0.000 0.921 185 E HN 0.592 nan 8.360 nan 0.000 0.266 186 P HA 0.026 nan 4.420 nan 0.000 0.245 186 P C 0.114 177.413 177.300 -0.002 0.000 1.206 186 P CA 0.368 63.488 63.100 0.033 0.000 0.781 186 P CB 0.307 32.034 31.700 0.045 0.000 0.994 187 R N -0.193 120.290 120.500 -0.028 0.000 2.532 187 R HA 0.389 4.738 4.340 0.015 0.000 0.272 187 R C 1.910 178.196 176.300 -0.024 0.000 1.032 187 R CA -0.110 55.969 56.100 -0.035 0.000 1.089 187 R CB -0.752 29.511 30.300 -0.063 0.000 1.098 187 R HN -0.035 nan 8.270 nan 0.000 0.526 188 G N 0.469 109.257 108.800 -0.020 0.000 2.440 188 G HA2 -0.160 3.809 3.960 0.015 0.000 0.218 188 G HA3 -0.160 3.809 3.960 0.015 0.000 0.218 188 G C -0.055 174.833 174.900 -0.020 0.000 1.154 188 G CA 0.867 45.960 45.100 -0.013 0.000 0.767 188 G HN 0.494 nan 8.290 nan 0.000 0.552 189 D N -0.752 119.628 120.400 -0.033 0.000 2.964 189 D HA 0.399 5.049 4.640 0.015 0.000 0.234 189 D C -0.787 175.474 176.300 -0.065 0.000 1.223 189 D CA -0.407 53.565 54.000 -0.046 0.000 0.889 189 D CB 2.372 43.146 40.800 -0.044 0.000 1.609 189 D HN -0.000 nan 8.370 nan 0.000 0.523 190 I N 1.923 122.445 120.570 -0.081 0.000 2.428 190 I HA 0.256 4.435 4.170 0.015 0.000 0.296 190 I C 0.542 176.589 176.117 -0.117 0.000 0.985 190 I CA -0.779 60.457 61.300 -0.106 0.000 1.260 190 I CB 1.435 39.370 38.000 -0.108 0.000 1.389 190 I HN 0.134 nan 8.210 nan 0.000 0.484 191 L N 6.368 127.518 121.223 -0.122 0.000 2.456 191 L HA 0.143 4.492 4.340 0.015 0.000 0.272 191 L C 0.278 177.061 176.870 -0.144 0.000 1.189 191 L CA -0.410 54.355 54.840 -0.126 0.000 0.846 191 L CB 0.139 42.127 42.059 -0.118 0.000 1.111 191 L HN 0.542 nan 8.230 nan 0.000 0.475 192 L N 2.897 124.031 121.223 -0.149 0.000 3.664 192 L HA -0.167 4.182 4.340 0.015 0.000 0.560 192 L C -1.532 175.274 176.870 -0.106 0.000 1.285 192 L CA -0.475 54.301 54.840 -0.107 0.000 0.864 192 L CB -1.142 40.831 42.059 -0.144 0.000 1.512 192 L HN 0.622 nan 8.230 nan 0.000 0.853 193 P HA -0.076 nan 4.420 nan 0.000 0.225 193 P C 0.773 178.040 177.300 -0.054 0.000 1.156 193 P CA 1.737 64.728 63.100 -0.182 0.000 0.787 193 P CB 0.266 31.797 31.700 -0.281 0.000 0.802 194 T N -5.333 109.241 114.554 0.034 0.000 2.838 194 T HA 0.346 4.706 4.350 0.015 0.000 0.292 194 T C 1.050 175.872 174.700 0.203 0.000 1.113 194 T CA -0.675 61.528 62.100 0.171 0.000 1.008 194 T CB 1.340 70.353 68.868 0.241 0.000 1.259 194 T HN -0.292 nan 8.240 nan 0.000 0.520 195 V N 1.367 121.386 119.914 0.175 0.000 2.324 195 V HA -0.053 4.076 4.120 0.015 0.000 0.250 195 V C 2.861 179.024 176.094 0.114 0.000 1.060 195 V CA 2.813 65.191 62.300 0.130 0.000 1.042 195 V CB -1.363 30.512 31.823 0.088 0.000 0.650 195 V HN 1.093 nan 8.190 nan 0.000 0.450 196 G N -1.413 107.455 108.800 0.113 0.000 2.418 196 G HA2 -0.265 3.704 3.960 0.015 0.000 0.217 196 G HA3 -0.265 3.704 3.960 0.015 0.000 0.217 196 G C 1.276 176.191 174.900 0.025 0.000 1.158 196 G CA 1.100 46.224 45.100 0.040 0.000 0.771 196 G HN 0.637 nan 8.290 nan 0.000 0.545 197 H N 0.713 119.814 119.070 0.051 0.000 2.389 197 H HA 0.198 4.789 4.556 0.057 0.000 0.299 197 H C 2.811 178.182 175.328 0.071 0.000 1.081 197 H CA 1.280 57.359 56.048 0.053 0.000 1.345 197 H CB -0.166 29.614 29.762 0.030 0.000 1.393 197 H HN 0.402 nan 8.280 nan 0.000 0.520 198 A N 0.716 123.646 122.820 0.184 0.000 1.898 198 A HA -0.087 4.242 4.320 0.015 0.000 0.216 198 A C 2.303 179.965 177.584 0.129 0.000 1.181 198 A CA 1.132 53.247 52.037 0.130 0.000 0.620 198 A CB -0.728 18.329 19.000 0.094 0.000 0.819 198 A HN 0.320 nan 8.150 nan 0.000 0.442 199 L N -0.771 120.504 121.223 0.086 0.000 2.046 199 L HA -0.207 4.142 4.340 0.015 0.000 0.208 199 L C 3.115 180.014 176.870 0.049 0.000 1.077 199 L CA 1.125 55.994 54.840 0.049 0.000 0.747 199 L CB -0.569 41.515 42.059 0.042 0.000 0.896 199 L HN 0.446 nan 8.230 nan 0.000 0.432 200 A N -0.222 122.636 122.820 0.063 0.000 1.902 200 A HA -0.270 4.060 4.320 0.015 0.000 0.217 200 A C 2.171 179.794 177.584 0.065 0.000 1.181 200 A CA 1.491 53.556 52.037 0.047 0.000 0.623 200 A CB -0.833 18.186 19.000 0.031 0.000 0.818 200 A HN 0.407 nan 8.150 nan 0.000 0.443 201 F N 0.724 120.653 119.950 -0.034 0.000 2.126 201 F HA -0.176 4.336 4.527 -0.026 0.000 0.299 201 F C 1.908 177.638 175.800 -0.118 0.000 1.096 201 F CA 1.725 59.690 58.000 -0.059 0.000 1.255 201 F CB -0.273 38.698 39.000 -0.048 0.000 0.997 201 F HN 0.183 nan 8.300 nan 0.000 0.479 202 I N 0.355 120.827 120.570 -0.164 0.000 2.248 202 I HA -0.283 3.896 4.170 0.015 0.000 0.248 202 I C 2.085 178.042 176.117 -0.267 0.000 1.107 202 I CA 1.278 62.410 61.300 -0.281 0.000 1.373 202 I CB -0.504 37.441 38.000 -0.092 0.000 1.055 202 I HN 0.134 nan 8.210 nan 0.000 0.418 203 E N 0.480 120.578 120.200 -0.169 0.000 2.338 203 E HA -0.165 4.194 4.350 0.015 0.000 0.197 203 E C 1.747 178.248 176.600 -0.165 0.000 1.007 203 E CA 0.747 57.073 56.400 -0.125 0.000 0.849 203 E CB -0.125 29.534 29.700 -0.068 0.000 0.774 203 E HN 0.286 nan 8.360 nan 0.000 0.506 204 R N -0.228 120.111 120.500 -0.268 0.000 2.359 204 R HA 0.254 4.603 4.340 0.015 0.000 0.231 204 R C 0.459 176.563 176.300 -0.326 0.000 0.913 204 R CA -0.045 55.900 56.100 -0.259 0.000 1.075 204 R CB 0.062 30.209 30.300 -0.254 0.000 1.087 204 R HN 0.033 nan 8.270 nan 0.000 0.515 205 L N 0.759 121.745 121.223 -0.395 0.000 2.421 205 L HA 0.156 4.505 4.340 0.015 0.000 0.263 205 L C 1.730 178.500 176.870 -0.167 0.000 1.122 205 L CA -0.208 54.407 54.840 -0.375 0.000 0.804 205 L CB 1.181 42.868 42.059 -0.620 0.000 1.150 205 L HN 0.283 nan 8.230 nan 0.000 0.457 206 E N 1.040 121.185 120.200 -0.092 0.000 2.204 206 E HA -0.149 4.210 4.350 0.015 0.000 0.195 206 E C 0.436 177.065 176.600 0.048 0.000 0.990 206 E CA 1.106 57.498 56.400 -0.014 0.000 0.821 206 E CB 0.138 29.844 29.700 0.009 0.000 0.750 206 E HN 0.477 nan 8.360 nan 0.000 0.477 207 R N 0.819 121.403 120.500 0.139 0.000 2.651 207 R HA 0.213 4.563 4.340 0.015 0.000 0.282 207 R C -2.196 174.291 176.300 0.311 0.000 1.565 207 R CA -1.758 54.469 56.100 0.211 0.000 1.661 207 R CB 1.249 31.699 30.300 0.249 0.000 1.189 207 R HN 0.098 nan 8.270 nan 0.000 0.621 208 P HA -0.250 nan 4.420 nan 0.000 0.216 208 P C 1.171 178.639 177.300 0.281 0.000 1.150 208 P CA 1.139 64.351 63.100 0.187 0.000 0.837 208 P CB 0.289 32.021 31.700 0.052 0.000 0.786 209 E N -0.173 120.151 120.200 0.206 0.000 2.204 209 E HA -0.168 4.191 4.350 0.015 0.000 0.195 209 E C 1.568 178.308 176.600 0.232 0.000 0.990 209 E CA 1.126 57.641 56.400 0.191 0.000 0.821 209 E CB -1.222 28.548 29.700 0.116 0.000 0.750 209 E HN 0.210 nan 8.360 nan 0.000 0.477 210 L N 0.009 121.328 121.223 0.160 0.000 2.552 210 L HA 0.076 4.425 4.340 0.015 0.000 0.227 210 L C -0.097 176.739 176.870 -0.055 0.000 1.146 210 L CA 0.729 55.544 54.840 -0.042 0.000 0.858 210 L CB -0.459 41.441 42.059 -0.264 0.000 0.969 210 L HN 0.042 nan 8.230 nan 0.000 0.451 211 Y N -1.937 118.583 120.300 0.368 0.000 2.442 211 Y HA 0.663 5.225 4.550 0.019 0.000 0.344 211 Y C 0.659 176.398 175.900 -0.268 0.000 0.976 211 Y CA -0.691 57.531 58.100 0.203 0.000 1.040 211 Y CB 1.639 40.125 38.460 0.045 0.000 1.228 211 Y HN -0.174 nan 8.280 nan 0.000 0.451 212 G N 0.472 108.938 108.800 -0.558 0.000 3.021 212 G HA2 0.677 4.646 3.960 0.015 0.000 0.290 212 G HA3 0.677 4.646 3.960 0.015 0.000 0.290 212 G C -1.446 173.218 174.900 -0.393 0.000 1.291 212 G CA -0.759 43.678 45.100 -1.107 0.000 0.834 212 G HN 0.716 nan 8.290 nan 0.000 0.564 213 V N -1.895 117.861 119.914 -0.263 0.000 2.815 213 V HA 0.792 4.921 4.120 0.015 0.000 0.314 213 V C -0.719 175.426 176.094 0.085 0.000 1.064 213 V CA -1.221 61.066 62.300 -0.022 0.000 0.952 213 V CB 1.961 33.786 31.823 0.004 0.000 1.020 213 V HN 0.663 nan 8.190 nan 0.000 0.439 214 N N 2.964 121.753 118.700 0.149 0.000 2.851 214 N HA 0.535 5.285 4.740 0.015 0.000 0.248 214 N C -2.949 172.675 175.510 0.190 0.000 1.221 214 N CA -1.870 51.304 53.050 0.206 0.000 0.847 214 N CB 1.355 39.973 38.487 0.218 0.000 1.150 214 N HN 0.513 nan 8.380 nan 0.000 0.507 215 P HA 0.126 nan 4.420 nan 0.000 0.271 215 P C -0.908 176.554 177.300 0.270 0.000 1.218 215 P CA 0.038 63.296 63.100 0.264 0.000 0.780 215 P CB 0.733 32.590 31.700 0.262 0.000 0.901 216 E N 1.449 121.733 120.200 0.140 0.000 2.234 216 E HA 0.211 4.570 4.350 0.015 0.000 0.266 216 E C 0.561 176.839 176.600 -0.537 0.000 0.877 216 E CA -0.768 55.491 56.400 -0.236 0.000 0.758 216 E CB 1.325 30.630 29.700 -0.658 0.000 1.170 216 E HN 0.004 nan 8.360 nan 0.000 0.415 217 V N 4.083 123.379 119.914 -1.030 0.000 2.222 217 V HA -0.319 3.810 4.120 0.015 0.000 0.252 217 V C 2.020 177.752 176.094 -0.604 0.000 1.060 217 V CA 2.648 64.103 62.300 -1.408 0.000 1.027 217 V CB -0.787 30.627 31.823 -0.680 0.000 0.644 217 V HN 0.934 nan 8.190 nan 0.000 0.448 218 G N -2.002 106.600 108.800 -0.330 0.000 2.443 218 G HA2 -0.214 3.755 3.960 0.015 0.000 0.219 218 G HA3 -0.214 3.755 3.960 0.015 0.000 0.219 218 G C 1.258 176.168 174.900 0.017 0.000 1.131 218 G CA 0.901 45.920 45.100 -0.136 0.000 0.775 218 G HN 0.708 nan 8.290 nan 0.000 0.547 219 H N 0.075 119.078 119.070 -0.111 0.000 2.357 219 H HA -0.001 4.562 4.556 0.012 0.000 0.301 219 H C 2.353 177.692 175.328 0.018 0.000 1.082 219 H CA 0.914 56.941 56.048 -0.034 0.000 1.342 219 H CB 0.343 30.108 29.762 0.004 0.000 1.389 219 H HN 0.261 nan 8.280 nan 0.000 0.511 220 E N 1.001 121.317 120.200 0.195 0.000 2.208 220 E HA -0.109 4.250 4.350 0.015 0.000 0.193 220 E C 1.942 178.616 176.600 0.124 0.000 0.988 220 E CA 0.557 57.078 56.400 0.201 0.000 0.828 220 E CB -0.031 29.880 29.700 0.351 0.000 0.763 220 E HN 0.638 nan 8.360 nan 0.000 0.478 221 Q N -0.177 119.663 119.800 0.066 0.000 2.369 221 Q HA 0.076 4.425 4.340 0.015 0.000 0.206 221 Q C 1.957 177.966 176.000 0.014 0.000 0.963 221 Q CA 0.508 56.328 55.803 0.028 0.000 0.894 221 Q CB -0.068 28.659 28.738 -0.019 0.000 0.965 221 Q HN 0.265 nan 8.270 nan 0.000 0.475 222 M N -0.484 119.128 119.600 0.020 0.000 2.476 222 M HA -0.045 4.444 4.480 0.015 0.000 0.262 222 M C 1.526 177.836 176.300 0.016 0.000 1.079 222 M CA 0.807 56.111 55.300 0.007 0.000 1.104 222 M CB 0.263 32.863 32.600 0.000 0.000 1.409 222 M HN 0.102 nan 8.290 nan 0.000 0.467 223 A N -0.485 122.355 122.820 0.033 0.000 2.423 223 A HA 0.501 4.831 4.320 0.015 0.000 0.246 223 A C 1.435 179.040 177.584 0.034 0.000 1.278 223 A CA 0.377 52.435 52.037 0.034 0.000 0.903 223 A CB -0.545 18.483 19.000 0.047 0.000 0.997 223 A HN 0.565 nan 8.150 nan 0.000 0.510 224 G N -0.442 108.375 108.800 0.029 0.000 2.179 224 G HA2 -0.236 3.733 3.960 0.015 0.000 0.257 224 G HA3 -0.236 3.733 3.960 0.015 0.000 0.257 224 G C 0.094 175.009 174.900 0.025 0.000 1.010 224 G CA 0.670 45.782 45.100 0.021 0.000 0.736 224 G HN 0.480 nan 8.290 nan 0.000 0.513 225 L N -0.328 120.924 121.223 0.047 0.000 2.416 225 L HA 0.430 4.779 4.340 0.015 0.000 0.262 225 L C 0.742 177.640 176.870 0.047 0.000 1.093 225 L CA -1.134 53.736 54.840 0.050 0.000 0.801 225 L CB 0.855 42.965 42.059 0.086 0.000 1.191 225 L HN 0.141 nan 8.230 nan 0.000 0.459 226 N N 0.820 119.515 118.700 -0.008 0.000 2.415 226 N HA 0.000 4.749 4.740 0.015 0.000 0.246 226 N C 0.477 176.020 175.510 0.055 0.000 1.078 226 N CA 0.022 53.031 53.050 -0.069 0.000 0.942 226 N CB 0.627 38.876 38.487 -0.396 0.000 1.140 226 N HN 0.510 nan 8.380 nan 0.000 0.501 227 F N 6.856 126.801 119.950 -0.007 0.000 2.102 227 F HA 0.048 4.586 4.527 0.018 0.000 0.298 227 F C -0.890 174.944 175.800 0.056 0.000 1.105 227 F CA 1.021 59.042 58.000 0.035 0.000 1.239 227 F CB -0.902 38.127 39.000 0.048 0.000 0.991 227 F HN 0.486 nan 8.300 nan 0.000 0.474 228 P HA -0.208 nan 4.420 nan 0.000 0.216 228 P C 1.320 178.636 177.300 0.027 0.000 1.153 228 P CA 2.131 65.235 63.100 0.006 0.000 0.858 228 P CB -0.324 31.462 31.700 0.143 0.000 0.789 229 H N -1.643 117.363 119.070 -0.107 0.000 2.353 229 H HA -0.048 4.516 4.556 0.012 0.000 0.300 229 H C 2.219 177.466 175.328 -0.134 0.000 1.090 229 H CA 0.879 56.856 56.048 -0.118 0.000 1.327 229 H CB -0.600 29.105 29.762 -0.094 0.000 1.383 229 H HN 0.186 nan 8.280 nan 0.000 0.508 230 G N 1.371 110.159 108.800 -0.020 0.000 2.418 230 G HA2 -0.199 3.770 3.960 0.015 0.000 0.217 230 G HA3 -0.199 3.770 3.960 0.015 0.000 0.217 230 G C 1.600 176.392 174.900 -0.179 0.000 1.158 230 G CA 0.536 45.585 45.100 -0.085 0.000 0.771 230 G HN 0.183 nan 8.290 nan 0.000 0.545 231 I N 1.815 122.177 120.570 -0.348 0.000 2.315 231 I HA -0.090 4.089 4.170 0.015 0.000 0.248 231 I C 3.207 179.233 176.117 -0.150 0.000 1.117 231 I CA 1.129 62.232 61.300 -0.330 0.000 1.404 231 I CB -1.236 36.474 38.000 -0.483 0.000 1.071 231 I HN 0.259 nan 8.210 nan 0.000 0.419 232 A N 0.051 122.807 122.820 -0.107 0.000 1.933 232 A HA -0.253 4.076 4.320 0.015 0.000 0.218 232 A C 2.341 179.922 177.584 -0.005 0.000 1.175 232 A CA 1.626 53.630 52.037 -0.054 0.000 0.628 232 A CB -0.662 18.283 19.000 -0.092 0.000 0.814 232 A HN 0.517 nan 8.150 nan 0.000 0.444 233 Q N -0.648 119.135 119.800 -0.028 0.000 2.119 233 Q HA -0.064 4.285 4.340 0.015 0.000 0.201 233 Q C 2.130 178.208 176.000 0.131 0.000 0.972 233 Q CA 1.290 57.123 55.803 0.049 0.000 0.847 233 Q CB -0.307 28.427 28.738 -0.007 0.000 0.903 233 Q HN 0.615 nan 8.270 nan 0.000 0.433 234 A N 0.438 123.284 122.820 0.044 0.000 1.930 234 A HA -0.126 4.203 4.320 0.015 0.000 0.217 234 A C 1.958 179.578 177.584 0.061 0.000 1.175 234 A CA 0.961 53.018 52.037 0.034 0.000 0.627 234 A CB -0.497 18.487 19.000 -0.026 0.000 0.815 234 A HN 0.430 nan 8.150 nan 0.000 0.443 235 L N -2.761 118.502 121.223 0.067 0.000 2.072 235 L HA -0.137 4.212 4.340 0.015 0.000 0.205 235 L C 2.463 179.418 176.870 0.141 0.000 1.079 235 L CA 1.298 56.192 54.840 0.090 0.000 0.752 235 L CB -0.453 41.648 42.059 0.070 0.000 0.906 235 L HN 0.749 nan 8.230 nan 0.000 0.436 236 W N 0.990 122.279 121.300 -0.019 0.000 2.342 236 W HA -0.238 4.405 4.660 -0.029 0.000 0.297 236 W C 2.270 178.785 176.519 -0.005 0.000 1.213 236 W CA 1.621 58.957 57.345 -0.015 0.000 1.251 236 W CB -0.036 29.405 29.460 -0.032 0.000 1.136 236 W HN 0.081 nan 8.180 nan 0.000 0.526 237 A N 0.011 122.885 122.820 0.089 0.000 2.235 237 A HA 0.326 4.655 4.320 0.015 0.000 0.208 237 A C 1.770 179.313 177.584 -0.068 0.000 1.172 237 A CA 1.105 53.094 52.037 -0.080 0.000 0.786 237 A CB -1.214 17.814 19.000 0.047 0.000 0.804 237 A HN 0.963 nan 8.150 nan 0.000 0.479 238 G N -0.694 108.101 108.800 -0.008 0.000 2.176 238 G HA2 -0.233 3.736 3.960 0.015 0.000 0.252 238 G HA3 -0.233 3.736 3.960 0.015 0.000 0.252 238 G C 0.549 175.521 174.900 0.120 0.000 1.024 238 G CA 0.607 45.737 45.100 0.051 0.000 0.755 238 G HN 0.382 nan 8.290 nan 0.000 0.507 239 K N -0.885 119.548 120.400 0.055 0.000 2.438 239 K HA 0.269 4.598 4.320 0.015 0.000 0.205 239 K C 0.657 177.214 176.600 -0.072 0.000 1.033 239 K CA -0.464 55.767 56.287 -0.094 0.000 1.089 239 K CB 0.768 33.168 32.500 -0.167 0.000 0.857 239 K HN 0.391 nan 8.250 nan 0.000 0.522 240 L N 2.098 123.396 121.223 0.125 0.000 2.401 240 L HA 0.181 4.530 4.340 0.015 0.000 0.283 240 L C 0.385 177.505 176.870 0.417 0.000 1.151 240 L CA 0.105 55.033 54.840 0.146 0.000 0.942 240 L CB -0.262 41.815 42.059 0.030 0.000 1.283 240 L HN -0.085 nan 8.230 nan 0.000 0.442 241 F N 2.745 122.789 119.950 0.158 0.000 2.512 241 F HA 0.183 4.734 4.527 0.039 0.000 0.296 241 F C 1.207 177.181 175.800 0.289 0.000 1.110 241 F CA 0.136 58.252 58.000 0.193 0.000 1.446 241 F CB -0.485 38.606 39.000 0.152 0.000 1.092 241 F HN 0.555 nan 8.300 nan 0.000 0.554 242 H N -1.828 117.434 119.070 0.321 0.000 2.950 242 H HA 0.443 5.007 4.556 0.013 0.000 0.307 242 H C -1.547 173.851 175.328 0.116 0.000 1.403 242 H CA -0.720 55.466 56.048 0.231 0.000 1.145 242 H CB 1.862 31.719 29.762 0.159 0.000 1.844 242 H HN -0.063 nan 8.280 nan 0.000 0.515 243 I N 2.010 122.512 120.570 -0.114 0.000 2.775 243 I HA 0.190 4.369 4.170 0.015 0.000 0.295 243 I C -1.578 174.523 176.117 -0.026 0.000 1.287 243 I CA -0.585 60.693 61.300 -0.036 0.000 1.029 243 I CB 2.189 40.086 38.000 -0.173 0.000 1.282 243 I HN 0.450 nan 8.210 nan 0.000 0.426 244 D N 7.465 127.904 120.400 0.064 0.000 2.344 244 D HA 0.537 5.187 4.640 0.015 0.000 0.239 244 D C -0.922 175.321 176.300 -0.096 0.000 1.064 244 D CA 0.068 54.088 54.000 0.033 0.000 0.829 244 D CB 2.015 42.867 40.800 0.087 0.000 1.129 244 D HN 0.301 nan 8.370 nan 0.000 0.506 245 L N 3.297 124.411 121.223 -0.181 0.000 2.307 245 L HA 0.569 4.918 4.340 0.015 0.000 0.284 245 L C 0.306 177.239 176.870 0.105 0.000 1.023 245 L CA -0.710 54.045 54.840 -0.141 0.000 0.810 245 L CB 0.969 42.719 42.059 -0.514 0.000 1.231 245 L HN 0.424 nan 8.230 nan 0.000 0.423 246 N N 1.557 120.382 118.700 0.208 0.000 3.465 246 N HA 0.572 5.321 4.740 0.015 0.000 0.332 246 N C -0.986 174.599 175.510 0.125 0.000 1.492 246 N CA -0.450 52.724 53.050 0.206 0.000 0.867 246 N CB 0.997 39.544 38.487 0.099 0.000 1.899 246 N HN 0.532 nan 8.380 nan 0.000 0.502 247 G N -1.602 107.211 108.800 0.023 0.000 2.619 247 G HA2 0.589 4.558 3.960 0.015 0.000 0.296 247 G HA3 0.589 4.558 3.960 0.015 0.000 0.296 247 G C -1.836 173.018 174.900 -0.076 0.000 1.334 247 G CA -0.346 44.722 45.100 -0.053 0.000 0.934 247 G HN 0.690 nan 8.290 nan 0.000 0.476 248 Q N -0.579 119.163 119.800 -0.096 0.000 2.320 248 Q HA 0.528 4.877 4.340 0.015 0.000 0.272 248 Q C -0.667 175.274 176.000 -0.099 0.000 1.023 248 Q CA -0.629 55.106 55.803 -0.113 0.000 0.855 248 Q CB 1.865 30.536 28.738 -0.111 0.000 1.367 248 Q HN 0.776 nan 8.270 nan 0.000 0.406 249 S N 2.036 117.672 115.700 -0.106 0.000 2.912 249 S HA 0.767 5.246 4.470 0.015 0.000 0.184 249 S C 0.487 175.048 174.600 -0.066 0.000 1.390 249 S CA 0.089 58.244 58.200 -0.075 0.000 1.088 249 S CB -0.087 63.075 63.200 -0.062 0.000 1.284 249 S HN 1.467 nan 8.310 nan 0.000 0.502 250 G N 1.811 110.576 108.800 -0.058 0.000 2.549 250 G HA2 -0.094 3.875 3.960 0.015 0.000 0.404 250 G HA3 -0.094 3.875 3.960 0.015 0.000 0.404 250 G C -0.756 174.118 174.900 -0.043 0.000 1.292 250 G CA -0.777 44.299 45.100 -0.039 0.000 0.935 250 G HN 0.690 nan 8.290 nan 0.000 0.512 251 I N 2.113 122.671 120.570 -0.020 0.000 2.294 251 I HA 0.461 4.641 4.170 0.015 0.000 0.295 251 I C 0.730 176.847 176.117 -0.001 0.000 1.098 251 I CA 0.135 61.429 61.300 -0.010 0.000 1.277 251 I CB 0.289 38.291 38.000 0.004 0.000 1.434 251 I HN 0.830 nan 8.210 nan 0.000 0.498 252 K N 5.022 125.414 120.400 -0.014 0.000 2.644 252 K HA 0.311 4.640 4.320 0.015 0.000 0.284 252 K C -0.864 175.745 176.600 0.015 0.000 1.023 252 K CA -1.048 55.260 56.287 0.035 0.000 0.809 252 K CB 0.568 33.093 32.500 0.042 0.000 1.504 252 K HN 0.190 nan 8.250 nan 0.000 0.365 253 Y N 0.367 120.679 120.300 0.020 0.000 2.709 253 Y HA 0.132 4.691 4.550 0.016 0.000 0.348 253 Y C 0.104 176.007 175.900 0.006 0.000 1.267 253 Y CA -0.455 57.656 58.100 0.019 0.000 1.486 253 Y CB -0.124 38.359 38.460 0.038 0.000 1.356 253 Y HN 0.640 nan 8.280 nan 0.000 0.639 254 D N 2.299 122.668 120.400 -0.053 0.000 2.356 254 D HA -0.002 4.647 4.640 0.015 0.000 0.272 254 D C 0.413 176.585 176.300 -0.213 0.000 1.337 254 D CA 0.422 54.346 54.000 -0.126 0.000 0.970 254 D CB 0.560 41.343 40.800 -0.029 0.000 1.092 254 D HN 0.721 nan 8.370 nan 0.000 0.516 255 Q N 1.994 121.576 119.800 -0.363 0.000 2.123 255 Q HA -0.042 4.307 4.340 0.015 0.000 0.196 255 Q C -0.045 175.865 176.000 -0.150 0.000 0.958 255 Q CA 0.490 56.116 55.803 -0.295 0.000 0.841 255 Q CB 0.277 28.815 28.738 -0.334 0.000 0.915 255 Q HN 0.533 nan 8.270 nan 0.000 0.455 256 D N 0.667 120.995 120.400 -0.120 0.000 2.689 256 D HA -0.161 4.488 4.640 0.015 0.000 0.237 256 D C -0.664 175.649 176.300 0.022 0.000 1.148 256 D CA 0.655 54.618 54.000 -0.062 0.000 0.656 256 D CB -1.459 39.264 40.800 -0.129 0.000 1.050 256 D HN 0.240 nan 8.370 nan 0.000 0.426 257 L N -0.359 120.880 121.223 0.026 0.000 2.474 257 L HA 0.163 4.512 4.340 0.015 0.000 0.259 257 L C 1.784 178.756 176.870 0.169 0.000 1.232 257 L CA -0.377 54.513 54.840 0.082 0.000 0.821 257 L CB 0.251 42.314 42.059 0.008 0.000 1.108 257 L HN 0.128 nan 8.230 nan 0.000 0.495 258 R N 0.555 121.148 120.500 0.154 0.000 2.694 258 R HA 0.123 4.472 4.340 0.015 0.000 0.268 258 R C -0.412 175.860 176.300 -0.047 0.000 1.061 258 R CA -0.628 55.446 56.100 -0.044 0.000 1.133 258 R CB 0.263 30.454 30.300 -0.182 0.000 1.020 258 R HN 0.344 nan 8.270 nan 0.000 0.475 259 F N 1.583 121.420 119.950 -0.189 0.000 2.572 259 F HA 0.238 4.773 4.527 0.014 0.000 0.370 259 F C 1.306 177.054 175.800 -0.087 0.000 1.103 259 F CA 1.804 59.770 58.000 -0.058 0.000 1.286 259 F CB 0.673 39.743 39.000 0.118 0.000 1.105 259 F HN 0.939 nan 8.300 nan 0.000 0.583 260 G N 3.233 111.490 108.800 -0.907 0.000 2.376 260 G HA2 -0.090 3.879 3.960 0.015 0.000 0.208 260 G HA3 -0.090 3.879 3.960 0.015 0.000 0.208 260 G C 0.267 174.943 174.900 -0.374 0.000 1.032 260 G CA -0.077 44.609 45.100 -0.690 0.000 0.641 260 G HN 1.262 nan 8.290 nan 0.000 0.503 261 A N 0.256 122.925 122.820 -0.252 0.000 2.327 261 A HA 0.826 5.156 4.320 0.015 0.000 0.255 261 A C 1.909 179.404 177.584 -0.148 0.000 1.099 261 A CA 1.999 53.941 52.037 -0.158 0.000 0.801 261 A CB 0.099 19.041 19.000 -0.096 0.000 1.062 261 A HN 2.566 nan 8.150 nan 0.000 0.496 262 G N -0.108 108.627 108.800 -0.108 0.000 2.596 262 G HA2 -0.188 3.781 3.960 0.015 0.000 0.258 262 G HA3 -0.188 3.781 3.960 0.015 0.000 0.258 262 G C -0.137 174.707 174.900 -0.093 0.000 1.207 262 G CA 0.458 45.502 45.100 -0.094 0.000 0.954 262 G HN 1.155 nan 8.290 nan 0.000 0.551 263 D N 1.448 121.796 120.400 -0.086 0.000 2.411 263 D HA 0.444 5.093 4.640 0.015 0.000 0.225 263 D C 1.470 177.719 176.300 -0.085 0.000 1.156 263 D CA -0.402 53.562 54.000 -0.061 0.000 0.874 263 D CB 1.081 41.867 40.800 -0.024 0.000 1.034 263 D HN 0.382 nan 8.370 nan 0.000 0.502 264 L N 5.369 126.528 121.223 -0.106 0.000 2.056 264 L HA -0.016 4.334 4.340 0.015 0.000 0.207 264 L C 2.080 178.888 176.870 -0.104 0.000 1.078 264 L CA 1.469 56.222 54.840 -0.144 0.000 0.749 264 L CB -0.185 41.783 42.059 -0.150 0.000 0.901 264 L HN 0.316 nan 8.230 nan 0.000 0.433 265 R N -0.358 120.105 120.500 -0.062 0.000 2.096 265 R HA -0.045 4.305 4.340 0.015 0.000 0.235 265 R C 2.139 178.517 176.300 0.131 0.000 1.127 265 R CA 1.261 57.345 56.100 -0.027 0.000 0.968 265 R CB -0.775 29.555 30.300 0.050 0.000 0.861 265 R HN 0.517 nan 8.270 nan 0.000 0.440 266 A N 1.065 123.982 122.820 0.162 0.000 1.930 266 A HA -0.060 4.269 4.320 0.015 0.000 0.217 266 A C 2.355 180.064 177.584 0.209 0.000 1.175 266 A CA 1.608 53.787 52.037 0.237 0.000 0.627 266 A CB -0.411 18.688 19.000 0.166 0.000 0.815 266 A HN 0.356 nan 8.150 nan 0.000 0.443 267 A N -1.038 121.830 122.820 0.081 0.000 1.933 267 A HA -0.024 4.305 4.320 0.015 0.000 0.218 267 A C 2.016 179.655 177.584 0.091 0.000 1.175 267 A CA 1.539 53.613 52.037 0.063 0.000 0.628 267 A CB -0.696 18.087 19.000 -0.362 0.000 0.814 267 A HN 0.695 nan 8.150 nan 0.000 0.444 268 F N -0.734 119.110 119.950 -0.177 0.000 2.075 268 F HA -0.192 4.345 4.527 0.016 0.000 0.297 268 F C 2.020 177.665 175.800 -0.260 0.000 1.113 268 F CA 1.833 59.646 58.000 -0.311 0.000 1.218 268 F CB -0.557 38.115 39.000 -0.547 0.000 0.984 268 F HN 0.394 nan 8.300 nan 0.000 0.472 269 W N -0.117 121.178 121.300 -0.008 0.000 2.425 269 W HA -0.131 4.539 4.660 0.016 0.000 0.277 269 W C 2.175 178.645 176.519 -0.082 0.000 1.231 269 W CA 0.484 57.766 57.345 -0.104 0.000 1.248 269 W CB -0.464 29.019 29.460 0.038 0.000 1.117 269 W HN 0.159 nan 8.180 nan 0.000 0.568 270 L N -0.032 121.314 121.223 0.204 0.000 2.027 270 L HA -0.133 4.216 4.340 0.015 0.000 0.206 270 L C 2.103 179.009 176.870 0.060 0.000 1.074 270 L CA 1.790 56.733 54.840 0.172 0.000 0.745 270 L CB -1.089 41.161 42.059 0.318 0.000 0.898 270 L HN -0.158 nan 8.230 nan 0.000 0.433 271 V N 0.096 119.990 119.914 -0.034 0.000 2.427 271 V HA -0.285 3.844 4.120 0.015 0.000 0.248 271 V C 2.331 178.336 176.094 -0.150 0.000 1.051 271 V CA 1.869 64.068 62.300 -0.168 0.000 1.048 271 V CB -0.817 30.791 31.823 -0.359 0.000 0.666 271 V HN 0.602 nan 8.190 nan 0.000 0.456 272 D N -0.110 120.141 120.400 -0.249 0.000 2.123 272 D HA -0.208 4.441 4.640 0.015 0.000 0.196 272 D C 2.116 178.406 176.300 -0.017 0.000 0.992 272 D CA 1.496 55.385 54.000 -0.184 0.000 0.833 272 D CB -0.140 40.488 40.800 -0.286 0.000 0.954 272 D HN 0.347 nan 8.370 nan 0.000 0.455 273 L N -0.116 121.122 121.223 0.024 0.000 2.027 273 L HA -0.083 4.266 4.340 0.015 0.000 0.206 273 L C 2.407 179.305 176.870 0.047 0.000 1.074 273 L CA 0.891 55.758 54.840 0.046 0.000 0.745 273 L CB -0.258 41.824 42.059 0.038 0.000 0.898 273 L HN 0.233 nan 8.230 nan 0.000 0.433 274 L N -0.621 120.633 121.223 0.052 0.000 2.083 274 L HA -0.195 4.154 4.340 0.015 0.000 0.209 274 L C 2.648 179.609 176.870 0.152 0.000 1.083 274 L CA 0.965 55.871 54.840 0.109 0.000 0.752 274 L CB -0.443 41.709 42.059 0.155 0.000 0.899 274 L HN 0.290 nan 8.230 nan 0.000 0.433 275 E N -0.149 120.114 120.200 0.106 0.000 2.076 275 E HA -0.117 4.242 4.350 0.015 0.000 0.190 275 E C 2.391 179.032 176.600 0.068 0.000 0.979 275 E CA 1.494 57.950 56.400 0.094 0.000 0.807 275 E CB -0.154 29.585 29.700 0.064 0.000 0.761 275 E HN 0.478 nan 8.360 nan 0.000 0.454 276 S N 0.600 116.334 115.700 0.056 0.000 2.428 276 S HA 0.077 4.556 4.470 0.015 0.000 0.230 276 S C 2.028 176.662 174.600 0.057 0.000 1.014 276 S CA 0.767 58.998 58.200 0.052 0.000 0.957 276 S CB 0.032 63.264 63.200 0.053 0.000 0.784 276 S HN 0.189 nan 8.310 nan 0.000 0.499 277 A N 1.133 123.996 122.820 0.071 0.000 2.206 277 A HA 0.528 4.857 4.320 0.015 0.000 0.211 277 A C 1.694 179.331 177.584 0.089 0.000 1.158 277 A CA 0.452 52.536 52.037 0.079 0.000 0.761 277 A CB -1.334 17.719 19.000 0.088 0.000 0.801 277 A HN 1.501 nan 8.150 nan 0.000 0.473 278 G N -1.108 107.743 108.800 0.085 0.000 2.295 278 G HA2 -0.321 3.648 3.960 0.015 0.000 0.287 278 G HA3 -0.321 3.648 3.960 0.015 0.000 0.287 278 G C -0.033 174.913 174.900 0.076 0.000 1.055 278 G CA 0.332 45.468 45.100 0.061 0.000 0.922 278 G HN 1.066 nan 8.290 nan 0.000 0.503 279 Y N 0.049 120.352 120.300 0.006 0.000 2.610 279 Y HA 0.387 4.948 4.550 0.018 0.000 0.332 279 Y C 1.027 176.911 175.900 -0.026 0.000 1.201 279 Y CA 0.504 58.604 58.100 -0.001 0.000 1.465 279 Y CB 0.699 39.163 38.460 0.007 0.000 1.283 279 Y HN 0.319 nan 8.280 nan 0.000 0.563 280 E N 3.311 123.091 120.200 -0.701 0.000 2.562 280 E HA 0.191 4.550 4.350 0.015 0.000 0.214 280 E C 0.698 176.876 176.600 -0.704 0.000 0.979 280 E CA -0.028 56.033 56.400 -0.564 0.000 1.002 280 E CB 0.493 30.018 29.700 -0.291 0.000 1.048 280 E HN 0.920 nan 8.360 nan 0.000 0.488 281 G N 2.264 110.348 108.800 -1.194 0.000 2.588 281 G HA2 0.247 4.217 3.960 0.015 0.000 0.278 281 G HA3 0.247 4.217 3.960 0.015 0.000 0.278 281 G C -2.559 172.091 174.900 -0.416 0.000 1.307 281 G CA -1.013 43.735 45.100 -0.586 0.000 1.016 281 G HN -0.128 nan 8.290 nan 0.000 0.503 282 P HA 0.233 nan 4.420 nan 0.000 0.269 282 P C -0.546 176.640 177.300 -0.190 0.000 1.209 282 P CA -0.169 62.836 63.100 -0.159 0.000 0.776 282 P CB 0.502 32.167 31.700 -0.058 0.000 0.876 283 R N 1.660 121.997 120.500 -0.271 0.000 2.391 283 R HA 0.207 4.556 4.340 0.015 0.000 0.310 283 R C 0.171 176.089 176.300 -0.636 0.000 1.174 283 R CA -0.134 55.704 56.100 -0.437 0.000 1.118 283 R CB -0.680 29.284 30.300 -0.561 0.000 1.134 283 R HN 0.530 nan 8.270 nan 0.000 0.524 284 H N 3.390 122.066 119.070 -0.656 0.000 2.527 284 H HA 0.200 4.765 4.556 0.015 0.000 0.321 284 H C -0.829 174.046 175.328 -0.755 0.000 1.087 284 H CA -0.452 55.263 56.048 -0.555 0.000 1.337 284 H CB 0.587 30.245 29.762 -0.173 0.000 1.440 284 H HN 0.251 nan 8.280 nan 0.000 0.490 285 F N 3.346 122.787 119.950 -0.849 0.000 2.404 285 F HA 0.119 4.657 4.527 0.018 0.000 0.354 285 F C 0.464 175.950 175.800 -0.523 0.000 1.122 285 F CA -0.773 56.850 58.000 -0.629 0.000 1.080 285 F CB 1.128 39.659 39.000 -0.782 0.000 1.131 285 F HN 0.501 nan 8.300 nan 0.000 0.471 286 D N 5.372 125.743 120.400 -0.048 0.000 2.462 286 D HA 0.269 4.918 4.640 0.015 0.000 0.249 286 D C -1.165 175.252 176.300 0.195 0.000 1.117 286 D CA -0.198 53.854 54.000 0.086 0.000 0.900 286 D CB 0.194 41.119 40.800 0.209 0.000 1.039 286 D HN 0.202 nan 8.370 nan 0.000 0.516 287 F N 0.213 120.147 119.950 -0.026 0.000 2.675 287 F HA 0.711 5.247 4.527 0.014 0.000 0.324 287 F C -1.334 174.429 175.800 -0.062 0.000 1.106 287 F CA -1.312 56.669 58.000 -0.031 0.000 0.970 287 F CB 1.263 40.273 39.000 0.017 0.000 1.385 287 F HN -0.171 nan 8.300 nan 0.000 0.489 288 K N 1.966 122.044 120.400 -0.537 0.000 2.545 288 K HA 0.446 4.775 4.320 0.015 0.000 0.252 288 K C -2.905 173.468 176.600 -0.377 0.000 0.948 288 K CA -1.910 54.007 56.287 -0.617 0.000 0.827 288 K CB 2.078 34.088 32.500 -0.818 0.000 1.128 288 K HN 0.305 nan 8.250 nan 0.000 0.429 289 P HA 0.021 nan 4.420 nan 0.000 0.262 289 P C -2.489 174.923 177.300 0.187 0.000 1.199 289 P CA -0.860 62.244 63.100 0.006 0.000 0.763 289 P CB -0.086 31.582 31.700 -0.053 0.000 0.790 290 P HA -0.092 nan 4.420 nan 0.000 0.266 290 P C 0.954 178.393 177.300 0.233 0.000 1.186 290 P CA 0.234 63.479 63.100 0.241 0.000 0.767 290 P CB 0.399 32.187 31.700 0.146 0.000 0.820 291 R N 1.108 121.753 120.500 0.241 0.000 2.339 291 R HA -0.053 4.297 4.340 0.015 0.000 0.199 291 R C 1.025 177.323 176.300 -0.004 0.000 1.018 291 R CA 1.376 57.483 56.100 0.012 0.000 1.036 291 R CB -1.195 29.047 30.300 -0.096 0.000 0.899 291 R HN 0.453 nan 8.270 nan 0.000 0.473 292 T N -2.013 112.565 114.554 0.040 0.000 3.007 292 T HA -0.026 4.334 4.350 0.015 0.000 0.270 292 T C 0.415 175.118 174.700 0.005 0.000 1.107 292 T CA 0.440 62.552 62.100 0.020 0.000 1.118 292 T CB -0.030 68.859 68.868 0.035 0.000 0.889 292 T HN 0.184 nan 8.240 nan 0.000 0.506 293 E N 3.073 123.276 120.200 0.004 0.000 2.277 293 E HA 0.370 4.729 4.350 0.015 0.000 0.274 293 E C -0.241 176.335 176.600 -0.040 0.000 1.022 293 E CA -0.645 55.749 56.400 -0.010 0.000 0.853 293 E CB 1.024 30.723 29.700 -0.002 0.000 1.086 293 E HN 0.629 nan 8.360 nan 0.000 0.397 294 D N 0.246 120.625 120.400 -0.035 0.000 2.478 294 D HA 0.019 4.668 4.640 0.015 0.000 0.274 294 D C 1.081 177.335 176.300 -0.076 0.000 1.234 294 D CA -0.655 53.316 54.000 -0.047 0.000 1.069 294 D CB 0.612 41.399 40.800 -0.021 0.000 1.113 294 D HN 0.281 nan 8.370 nan 0.000 0.571 295 I N -0.042 120.483 120.570 -0.075 0.000 2.423 295 I HA -0.217 3.962 4.170 0.015 0.000 0.254 295 I C 1.157 177.212 176.117 -0.103 0.000 1.151 295 I CA 1.532 62.752 61.300 -0.133 0.000 1.421 295 I CB -0.442 37.545 38.000 -0.021 0.000 1.079 295 I HN 0.266 nan 8.210 nan 0.000 0.431 296 D N 0.101 120.515 120.400 0.023 0.000 2.149 296 D HA -0.070 4.579 4.640 0.015 0.000 0.201 296 D C 2.178 178.507 176.300 0.049 0.000 0.972 296 D CA 1.344 55.404 54.000 0.099 0.000 0.835 296 D CB -0.415 40.439 40.800 0.090 0.000 0.966 296 D HN 0.498 nan 8.370 nan 0.000 0.476 297 G N 0.896 109.694 108.800 -0.003 0.000 2.422 297 G HA2 -0.175 3.795 3.960 0.015 0.000 0.218 297 G HA3 -0.175 3.795 3.960 0.015 0.000 0.218 297 G C 1.886 176.763 174.900 -0.038 0.000 1.140 297 G CA 0.400 45.498 45.100 -0.003 0.000 0.775 297 G HN 0.188 nan 8.290 nan 0.000 0.545 298 V N -0.267 119.546 119.914 -0.168 0.000 2.287 298 V HA -0.191 3.938 4.120 0.015 0.000 0.248 298 V C 2.413 178.355 176.094 -0.254 0.000 1.053 298 V CA 1.876 63.990 62.300 -0.310 0.000 1.027 298 V CB -0.601 30.827 31.823 -0.659 0.000 0.646 298 V HN 0.650 nan 8.190 nan 0.000 0.447 299 W N -0.507 120.804 121.300 0.019 0.000 2.518 299 W HA 0.112 4.781 4.660 0.015 0.000 0.273 299 W C 2.499 179.006 176.519 -0.020 0.000 1.247 299 W CA 0.522 57.855 57.345 -0.019 0.000 1.288 299 W CB -0.311 29.131 29.460 -0.031 0.000 1.107 299 W HN 0.173 nan 8.180 nan 0.000 0.586 300 A N -0.363 122.555 122.820 0.164 0.000 1.930 300 A HA -0.197 4.132 4.320 0.015 0.000 0.217 300 A C 1.995 179.610 177.584 0.050 0.000 1.175 300 A CA 2.002 54.092 52.037 0.089 0.000 0.627 300 A CB -1.089 17.950 19.000 0.064 0.000 0.815 300 A HN 0.158 nan 8.150 nan 0.000 0.443 301 S N -0.631 115.115 115.700 0.078 0.000 2.368 301 S HA -0.010 4.469 4.470 0.015 0.000 0.224 301 S C 2.197 176.777 174.600 -0.033 0.000 1.029 301 S CA 1.408 59.666 58.200 0.097 0.000 0.988 301 S CB -0.406 62.966 63.200 0.286 0.000 0.838 301 S HN 0.764 nan 8.310 nan 0.000 0.462 302 A N 1.176 124.041 122.820 0.075 0.000 1.898 302 A HA 0.193 4.522 4.320 0.015 0.000 0.216 302 A C 2.385 179.877 177.584 -0.153 0.000 1.181 302 A CA 1.765 53.757 52.037 -0.074 0.000 0.620 302 A CB -1.223 17.774 19.000 -0.006 0.000 0.819 302 A HN 0.651 nan 8.150 nan 0.000 0.442 303 A N -0.446 122.335 122.820 -0.064 0.000 1.933 303 A HA 0.132 4.461 4.320 0.015 0.000 0.218 303 A C 2.387 179.888 177.584 -0.138 0.000 1.175 303 A CA 1.853 53.847 52.037 -0.070 0.000 0.628 303 A CB -1.340 17.659 19.000 -0.002 0.000 0.814 303 A HN 0.726 nan 8.150 nan 0.000 0.444 304 G N -0.813 107.899 108.800 -0.146 0.000 2.422 304 G HA2 -0.264 3.705 3.960 0.015 0.000 0.218 304 G HA3 -0.264 3.705 3.960 0.015 0.000 0.218 304 G C 1.568 176.308 174.900 -0.266 0.000 1.146 304 G CA 1.275 46.277 45.100 -0.164 0.000 0.769 304 G HN 0.517 nan 8.290 nan 0.000 0.547 305 C N 0.571 119.592 119.300 -0.465 0.000 2.393 305 C HA -0.097 4.373 4.460 0.015 0.000 0.276 305 C C 3.034 177.610 174.990 -0.689 0.000 1.215 305 C CA 1.383 59.958 59.018 -0.739 0.000 1.743 305 C CB -0.931 25.851 27.740 -1.597 0.000 2.044 305 C HN 0.481 nan 8.230 nan 0.000 0.464 306 M N -0.226 118.911 119.600 -0.771 0.000 2.132 306 M HA -0.139 4.350 4.480 0.015 0.000 0.263 306 M C 2.466 178.624 176.300 -0.236 0.000 1.065 306 M CA 1.506 56.336 55.300 -0.784 0.000 1.122 306 M CB -0.654 31.507 32.600 -0.732 0.000 1.365 306 M HN 0.375 nan 8.290 nan 0.000 0.411 307 R N 1.010 121.430 120.500 -0.134 0.000 2.083 307 R HA -0.154 4.195 4.340 0.015 0.000 0.237 307 R C 1.610 177.878 176.300 -0.052 0.000 1.137 307 R CA 2.137 58.217 56.100 -0.033 0.000 0.951 307 R CB -0.310 29.959 30.300 -0.051 0.000 0.851 307 R HN 0.488 nan 8.270 nan 0.000 0.434 308 N N -0.974 117.695 118.700 -0.051 0.000 2.166 308 N HA -0.217 4.532 4.740 0.015 0.000 0.186 308 N C 1.557 177.147 175.510 0.134 0.000 1.019 308 N CA 1.200 54.228 53.050 -0.037 0.000 0.856 308 N CB -0.198 38.230 38.487 -0.097 0.000 0.993 308 N HN 0.221 nan 8.380 nan 0.000 0.426 309 Y N 1.750 122.200 120.300 0.251 0.000 2.145 309 Y HA -0.112 4.446 4.550 0.013 0.000 0.286 309 Y C 1.929 177.991 175.900 0.271 0.000 1.145 309 Y CA 1.338 59.672 58.100 0.391 0.000 1.148 309 Y CB -0.262 38.440 38.460 0.402 0.000 0.981 309 Y HN 0.000 nan 8.280 nan 0.000 0.507 310 L N -0.616 120.884 121.223 0.461 0.000 2.093 310 L HA -0.227 4.122 4.340 0.015 0.000 0.208 310 L C 2.326 179.305 176.870 0.182 0.000 1.085 310 L CA 1.323 56.398 54.840 0.393 0.000 0.755 310 L CB -0.557 41.772 42.059 0.450 0.000 0.904 310 L HN 0.256 nan 8.230 nan 0.000 0.435 311 I N -0.284 120.200 120.570 -0.143 0.000 2.226 311 I HA -0.293 3.886 4.170 0.015 0.000 0.245 311 I C 2.334 178.425 176.117 -0.043 0.000 1.100 311 I CA 1.320 62.432 61.300 -0.313 0.000 1.374 311 I CB -0.239 37.455 38.000 -0.510 0.000 1.057 311 I HN 0.216 nan 8.210 nan 0.000 0.413 312 L N 0.552 121.760 121.223 -0.026 0.000 2.156 312 L HA -0.163 4.186 4.340 0.015 0.000 0.208 312 L C 2.593 179.451 176.870 -0.020 0.000 1.095 312 L CA 1.048 55.894 54.840 0.010 0.000 0.770 312 L CB -0.549 41.492 42.059 -0.030 0.000 0.914 312 L HN 0.221 nan 8.230 nan 0.000 0.439 313 K N 0.669 121.049 120.400 -0.032 0.000 2.057 313 K HA -0.259 4.070 4.320 0.015 0.000 0.207 313 K C 2.099 178.744 176.600 0.075 0.000 1.049 313 K CA 1.736 58.025 56.287 0.004 0.000 0.931 313 K CB -0.005 32.570 32.500 0.126 0.000 0.714 313 K HN 0.300 nan 8.250 nan 0.000 0.440 314 E N 0.120 120.405 120.200 0.141 0.000 2.072 314 E HA -0.189 4.170 4.350 0.015 0.000 0.191 314 E C 1.925 178.627 176.600 0.170 0.000 0.985 314 E CA 0.756 57.260 56.400 0.174 0.000 0.801 314 E CB 0.152 30.014 29.700 0.270 0.000 0.750 314 E HN 0.191 nan 8.360 nan 0.000 0.452 315 R N 0.249 120.861 120.500 0.187 0.000 2.115 315 R HA -0.028 4.321 4.340 0.015 0.000 0.230 315 R C 2.178 178.674 176.300 0.328 0.000 1.111 315 R CA 1.087 57.346 56.100 0.265 0.000 0.976 315 R CB -0.867 29.588 30.300 0.258 0.000 0.870 315 R HN 0.256 nan 8.270 nan 0.000 0.445 316 A N 1.269 124.194 122.820 0.174 0.000 1.872 316 A HA 0.025 4.354 4.320 0.015 0.000 0.214 316 A C 2.403 180.035 177.584 0.080 0.000 1.187 316 A CA 1.580 53.595 52.037 -0.036 0.000 0.614 316 A CB -0.597 18.181 19.000 -0.370 0.000 0.826 316 A HN 0.302 nan 8.150 nan 0.000 0.442 317 A N -0.012 122.844 122.820 0.061 0.000 1.908 317 A HA 0.119 4.448 4.320 0.015 0.000 0.218 317 A C 2.484 180.100 177.584 0.053 0.000 1.181 317 A CA 2.195 54.265 52.037 0.056 0.000 0.627 317 A CB -0.997 18.040 19.000 0.062 0.000 0.818 317 A HN 1.064 nan 8.150 nan 0.000 0.445 318 A N -1.255 121.619 122.820 0.090 0.000 1.930 318 A HA 0.001 4.330 4.320 0.015 0.000 0.217 318 A C 2.006 179.497 177.584 -0.154 0.000 1.175 318 A CA 1.549 53.632 52.037 0.077 0.000 0.627 318 A CB -0.684 18.455 19.000 0.230 0.000 0.815 318 A HN 0.709 nan 8.150 nan 0.000 0.443 319 F N 0.852 120.561 119.950 -0.402 0.000 2.069 319 F HA -0.176 4.360 4.527 0.015 0.000 0.298 319 F C 2.334 177.982 175.800 -0.254 0.000 1.113 319 F CA 1.906 59.528 58.000 -0.630 0.000 1.214 319 F CB -0.163 38.741 39.000 -0.160 0.000 0.978 319 F HN 0.059 nan 8.300 nan 0.000 0.474 320 R N 0.458 120.792 120.500 -0.277 0.000 2.148 320 R HA 0.033 4.383 4.340 0.015 0.000 0.227 320 R C 2.222 178.402 176.300 -0.199 0.000 1.103 320 R CA 1.068 57.001 56.100 -0.279 0.000 0.983 320 R CB -1.333 28.936 30.300 -0.051 0.000 0.874 320 R HN 0.429 nan 8.270 nan 0.000 0.451 321 A N 1.048 123.789 122.820 -0.131 0.000 2.123 321 A HA -0.063 4.266 4.320 0.015 0.000 0.214 321 A C 0.587 178.130 177.584 -0.068 0.000 1.152 321 A CA 0.014 52.009 52.037 -0.071 0.000 0.728 321 A CB -0.125 18.863 19.000 -0.019 0.000 0.814 321 A HN 0.091 nan 8.150 nan 0.000 0.464 322 D N -0.072 120.263 120.400 -0.108 0.000 2.371 322 D HA 0.197 4.846 4.640 0.015 0.000 0.256 322 D C -1.724 174.548 176.300 -0.046 0.000 1.193 322 D CA -2.009 51.971 54.000 -0.033 0.000 0.881 322 D CB 1.189 42.007 40.800 0.030 0.000 1.143 322 D HN -0.012 nan 8.370 nan 0.000 0.473 323 P HA -0.137 nan 4.420 nan 0.000 0.216 323 P C 1.013 178.310 177.300 -0.005 0.000 1.150 323 P CA 0.988 64.082 63.100 -0.010 0.000 0.837 323 P CB 0.268 31.971 31.700 0.005 0.000 0.786 324 E N -0.578 119.632 120.200 0.016 0.000 2.150 324 E HA -0.112 4.247 4.350 0.015 0.000 0.193 324 E C 1.730 178.343 176.600 0.021 0.000 0.985 324 E CA 0.724 57.143 56.400 0.032 0.000 0.814 324 E CB -0.217 29.520 29.700 0.060 0.000 0.752 324 E HN -0.031 nan 8.360 nan 0.000 0.466 325 V N 1.170 121.067 119.914 -0.028 0.000 2.379 325 V HA -0.212 3.917 4.120 0.015 0.000 0.245 325 V C 2.385 178.411 176.094 -0.114 0.000 1.044 325 V CA 1.398 63.628 62.300 -0.117 0.000 1.036 325 V CB -0.340 31.218 31.823 -0.441 0.000 0.664 325 V HN 0.300 nan 8.190 nan 0.000 0.453 326 Q N -0.129 119.606 119.800 -0.108 0.000 2.124 326 Q HA -0.251 4.098 4.340 0.015 0.000 0.202 326 Q C 2.239 178.227 176.000 -0.020 0.000 0.977 326 Q CA 1.868 57.631 55.803 -0.067 0.000 0.850 326 Q CB -0.316 28.389 28.738 -0.055 0.000 0.901 326 Q HN 0.775 nan 8.270 nan 0.000 0.429 327 E N 0.144 120.340 120.200 -0.006 0.000 2.072 327 E HA -0.132 4.227 4.350 0.015 0.000 0.191 327 E C 1.769 178.386 176.600 0.028 0.000 0.985 327 E CA 0.935 57.343 56.400 0.012 0.000 0.801 327 E CB 0.052 29.762 29.700 0.016 0.000 0.750 327 E HN 0.276 nan 8.360 nan 0.000 0.452 328 A N 0.829 123.673 122.820 0.040 0.000 2.015 328 A HA -0.079 4.251 4.320 0.015 0.000 0.219 328 A C 2.131 179.769 177.584 0.089 0.000 1.163 328 A CA 0.727 52.808 52.037 0.073 0.000 0.646 328 A CB -0.399 18.664 19.000 0.106 0.000 0.806 328 A HN 0.289 nan 8.150 nan 0.000 0.448 329 L N -1.286 119.977 121.223 0.067 0.000 2.109 329 L HA -0.103 4.246 4.340 0.015 0.000 0.207 329 L C 2.793 179.705 176.870 0.070 0.000 1.086 329 L CA 0.968 55.857 54.840 0.081 0.000 0.760 329 L CB -0.389 41.697 42.059 0.045 0.000 0.910 329 L HN 0.325 nan 8.230 nan 0.000 0.437 330 R N 0.021 120.548 120.500 0.044 0.000 2.075 330 R HA -0.104 4.245 4.340 0.015 0.000 0.232 330 R C 2.433 178.755 176.300 0.037 0.000 1.126 330 R CA 1.299 57.421 56.100 0.036 0.000 0.963 330 R CB -0.461 29.853 30.300 0.023 0.000 0.858 330 R HN 0.324 nan 8.270 nan 0.000 0.435 331 A N 0.402 123.245 122.820 0.039 0.000 1.972 331 A HA -0.099 4.231 4.320 0.015 0.000 0.219 331 A C 1.889 179.486 177.584 0.022 0.000 1.169 331 A CA 1.519 53.573 52.037 0.028 0.000 0.635 331 A CB -0.119 18.900 19.000 0.032 0.000 0.810 331 A HN 0.194 nan 8.150 nan 0.000 0.446 332 S N -1.463 114.277 115.700 0.067 0.000 2.605 332 S HA 0.245 4.724 4.470 0.015 0.000 0.217 332 S C 0.377 175.043 174.600 0.110 0.000 0.958 332 S CA 0.016 58.267 58.200 0.086 0.000 0.919 332 S CB -0.009 63.375 63.200 0.307 0.000 0.780 332 S HN 0.529 nan 8.310 nan 0.000 0.507 333 R N -0.118 120.424 120.500 0.071 0.000 3.525 333 R HA -0.149 4.200 4.340 0.015 0.000 0.276 333 R C 0.415 176.763 176.300 0.080 0.000 1.116 333 R CA 0.198 56.335 56.100 0.061 0.000 0.745 333 R CB -2.708 27.616 30.300 0.040 0.000 1.185 333 R HN 0.336 nan 8.270 nan 0.000 0.454 334 L N 0.182 121.461 121.223 0.093 0.000 2.275 334 L HA -0.156 4.193 4.340 0.015 0.000 0.215 334 L C 2.216 179.114 176.870 0.046 0.000 1.119 334 L CA 1.822 56.707 54.840 0.075 0.000 0.790 334 L CB -0.237 41.869 42.059 0.079 0.000 0.919 334 L HN 0.403 nan 8.230 nan 0.000 0.443 335 D N -0.537 119.887 120.400 0.041 0.000 2.149 335 D HA -0.259 4.390 4.640 0.015 0.000 0.201 335 D C 1.826 178.143 176.300 0.028 0.000 0.972 335 D CA 1.033 55.050 54.000 0.029 0.000 0.835 335 D CB -0.294 40.521 40.800 0.025 0.000 0.966 335 D HN 0.390 nan 8.370 nan 0.000 0.476 336 E N -0.456 119.763 120.200 0.031 0.000 2.204 336 E HA -0.085 4.275 4.350 0.015 0.000 0.194 336 E C 2.051 178.666 176.600 0.025 0.000 0.989 336 E CA 0.023 56.440 56.400 0.028 0.000 0.824 336 E CB -0.072 29.646 29.700 0.030 0.000 0.756 336 E HN 0.139 nan 8.360 nan 0.000 0.477 337 L N 0.269 121.509 121.223 0.029 0.000 2.191 337 L HA -0.072 4.277 4.340 0.015 0.000 0.212 337 L C 1.963 178.840 176.870 0.012 0.000 1.103 337 L CA 1.800 56.651 54.840 0.019 0.000 0.769 337 L CB -0.270 41.799 42.059 0.018 0.000 0.908 337 L HN 0.083 nan 8.230 nan 0.000 0.438 338 A N -1.534 121.297 122.820 0.017 0.000 2.169 338 A HA 0.010 4.340 4.320 0.015 0.000 0.212 338 A C 1.115 178.710 177.584 0.020 0.000 1.153 338 A CA 0.081 52.129 52.037 0.019 0.000 0.756 338 A CB -0.407 18.605 19.000 0.021 0.000 0.813 338 A HN 0.568 nan 8.150 nan 0.000 0.471 339 Q N 0.799 120.609 119.800 0.017 0.000 2.286 339 Q HA 0.338 4.687 4.340 0.015 0.000 0.257 339 Q C -2.378 173.631 176.000 0.013 0.000 0.941 339 Q CA -2.071 53.741 55.803 0.016 0.000 0.912 339 Q CB 0.252 28.999 28.738 0.015 0.000 1.192 339 Q HN 0.164 nan 8.270 nan 0.000 0.410 340 P HA -0.087 nan 4.420 nan 0.000 0.263 340 P C 0.204 177.507 177.300 0.005 0.000 1.175 340 P CA 0.397 63.504 63.100 0.011 0.000 0.761 340 P CB 0.602 32.310 31.700 0.012 0.000 0.794 341 T N 1.190 115.744 114.554 0.000 0.000 2.720 341 T HA -0.028 4.331 4.350 0.015 0.000 0.268 341 T C 0.865 175.558 174.700 -0.011 0.000 1.037 341 T CA 1.730 63.824 62.100 -0.009 0.000 1.144 341 T CB -0.108 68.751 68.868 -0.014 0.000 0.864 341 T HN 0.603 nan 8.240 nan 0.000 0.444 342 A N -0.282 122.534 122.820 -0.007 0.000 3.124 342 A HA 0.757 5.086 4.320 0.015 0.000 0.295 342 A C 0.923 178.506 177.584 -0.002 0.000 1.199 342 A CA 0.035 52.068 52.037 -0.008 0.000 0.845 342 A CB 0.200 19.192 19.000 -0.013 0.000 1.381 342 A HN 0.243 nan 8.150 nan 0.000 0.537 343 A N 0.252 123.073 122.820 0.001 0.000 2.119 343 A HA 0.053 4.382 4.320 0.015 0.000 0.217 343 A C 0.905 178.490 177.584 0.002 0.000 1.153 343 A CA 1.418 53.457 52.037 0.004 0.000 0.692 343 A CB -0.099 18.905 19.000 0.006 0.000 0.799 343 A HN 0.542 nan 8.150 nan 0.000 0.458 344 D N 0.058 120.458 120.400 0.000 0.000 2.336 344 D HA 0.362 5.011 4.640 0.015 0.000 0.228 344 D C 1.064 177.362 176.300 -0.002 0.000 1.120 344 D CA 1.113 55.113 54.000 -0.000 0.000 0.839 344 D CB -0.149 40.652 40.800 0.001 0.000 0.932 344 D HN 0.549 nan 8.370 nan 0.000 0.509 345 G N 0.197 108.995 108.800 -0.004 0.000 2.796 345 G HA2 -0.285 3.684 3.960 0.015 0.000 0.571 345 G HA3 -0.285 3.684 3.960 0.015 0.000 0.571 345 G C 0.738 175.632 174.900 -0.010 0.000 1.370 345 G CA -0.339 44.757 45.100 -0.006 0.000 0.856 345 G HN 0.138 nan 8.290 nan 0.000 0.538 346 V N 0.389 120.296 119.914 -0.013 0.000 2.515 346 V HA -0.099 4.030 4.120 0.015 0.000 0.250 346 V C 2.783 178.865 176.094 -0.020 0.000 1.058 346 V CA 2.991 65.280 62.300 -0.019 0.000 1.064 346 V CB -0.193 31.618 31.823 -0.021 0.000 0.675 346 V HN 0.677 nan 8.190 nan 0.000 0.461 347 Q N -0.319 119.472 119.800 -0.015 0.000 2.119 347 Q HA -0.183 4.166 4.340 0.015 0.000 0.201 347 Q C 2.233 178.227 176.000 -0.010 0.000 0.972 347 Q CA 1.688 57.483 55.803 -0.014 0.000 0.847 347 Q CB -0.402 28.330 28.738 -0.010 0.000 0.903 347 Q HN 0.760 nan 8.270 nan 0.000 0.433 348 E N 0.830 121.025 120.200 -0.008 0.000 2.051 348 E HA -0.193 4.166 4.350 0.015 0.000 0.192 348 E C 2.045 178.642 176.600 -0.005 0.000 0.991 348 E CA 0.894 57.291 56.400 -0.004 0.000 0.799 348 E CB -0.139 29.560 29.700 -0.002 0.000 0.748 348 E HN 0.237 nan 8.360 nan 0.000 0.449 349 L N 1.229 122.446 121.223 -0.012 0.000 2.012 349 L HA -0.179 4.170 4.340 0.015 0.000 0.210 349 L C 2.493 179.352 176.870 -0.019 0.000 1.073 349 L CA 1.617 56.447 54.840 -0.017 0.000 0.748 349 L CB -0.688 41.355 42.059 -0.026 0.000 0.891 349 L HN 0.198 nan 8.230 nan 0.000 0.431 350 L N -0.692 120.516 121.223 -0.026 0.000 2.131 350 L HA -0.151 4.198 4.340 0.015 0.000 0.210 350 L C 2.573 179.434 176.870 -0.015 0.000 1.092 350 L CA 1.102 55.921 54.840 -0.035 0.000 0.759 350 L CB -0.817 41.218 42.059 -0.040 0.000 0.903 350 L HN 0.400 nan 8.230 nan 0.000 0.435 351 A N -1.257 121.561 122.820 -0.004 0.000 2.016 351 A HA -0.135 4.194 4.320 0.015 0.000 0.217 351 A C 0.945 178.542 177.584 0.021 0.000 1.162 351 A CA 0.419 52.460 52.037 0.008 0.000 0.662 351 A CB -0.349 18.655 19.000 0.006 0.000 0.812 351 A HN 0.290 nan 8.150 nan 0.000 0.450 352 D N -0.026 120.387 120.400 0.022 0.000 2.342 352 D HA 0.108 4.758 4.640 0.015 0.000 0.260 352 D C 1.190 177.528 176.300 0.063 0.000 1.278 352 D CA 0.001 54.022 54.000 0.035 0.000 0.910 352 D CB 0.270 41.084 40.800 0.024 0.000 1.079 352 D HN 0.222 nan 8.370 nan 0.000 0.496 353 R N 1.536 122.076 120.500 0.067 0.000 2.120 353 R HA -0.122 4.227 4.340 0.015 0.000 0.234 353 R C 1.901 178.265 176.300 0.107 0.000 1.123 353 R CA 1.701 57.855 56.100 0.090 0.000 0.975 353 R CB -0.119 30.222 30.300 0.068 0.000 0.866 353 R HN 0.588 nan 8.270 nan 0.000 0.446 354 T N -2.501 112.108 114.554 0.091 0.000 3.035 354 T HA 0.028 4.388 4.350 0.015 0.000 0.268 354 T C 1.753 176.529 174.700 0.127 0.000 1.109 354 T CA 0.944 63.115 62.100 0.118 0.000 1.119 354 T CB 0.083 69.009 68.868 0.097 0.000 0.900 354 T HN 0.189 nan 8.240 nan 0.000 0.503 355 A N -1.092 121.772 122.820 0.074 0.000 2.206 355 A HA 0.484 4.813 4.320 0.015 0.000 0.211 355 A C 1.500 179.150 177.584 0.109 0.000 1.158 355 A CA 0.427 52.464 52.037 -0.000 0.000 0.761 355 A CB -0.478 18.523 19.000 0.001 0.000 0.801 355 A HN 0.593 nan 8.150 nan 0.000 0.473 356 F N -1.927 118.031 119.950 0.013 0.000 1.772 356 F HA 0.186 4.722 4.527 0.015 0.000 0.237 356 F C 1.528 177.384 175.800 0.093 0.000 1.224 356 F CA 0.527 58.553 58.000 0.042 0.000 1.315 356 F CB -0.303 38.700 39.000 0.005 0.000 1.872 356 F HN 0.071 nan 8.300 nan 0.000 0.307 357 E N 0.663 120.971 120.200 0.180 0.000 2.070 357 E HA -0.179 4.180 4.350 0.015 0.000 0.197 357 E C 0.574 177.180 176.600 0.010 0.000 1.004 357 E CA 1.985 58.434 56.400 0.082 0.000 0.805 357 E CB -0.126 29.659 29.700 0.142 0.000 0.744 357 E HN 0.321 nan 8.360 nan 0.000 0.451 358 D N -0.976 119.456 120.400 0.054 0.000 2.424 358 D HA 0.056 4.705 4.640 0.015 0.000 0.220 358 D C -0.674 175.673 176.300 0.079 0.000 1.150 358 D CA -0.260 53.766 54.000 0.044 0.000 0.831 358 D CB -0.094 40.735 40.800 0.049 0.000 0.981 358 D HN 0.024 nan 8.370 nan 0.000 0.500 359 F N 2.175 122.079 119.950 -0.077 0.000 2.467 359 F HA 0.169 4.706 4.527 0.016 0.000 0.362 359 F C 0.461 176.212 175.800 -0.081 0.000 1.090 359 F CA -0.979 56.981 58.000 -0.067 0.000 1.202 359 F CB 0.754 39.711 39.000 -0.072 0.000 1.113 359 F HN -0.288 nan 8.300 nan 0.000 0.541 360 D N 6.112 126.173 120.400 -0.565 0.000 2.453 360 D HA 0.046 4.695 4.640 0.015 0.000 0.223 360 D C 0.962 176.759 176.300 -0.838 0.000 1.183 360 D CA 0.149 53.835 54.000 -0.523 0.000 0.933 360 D CB 0.883 41.489 40.800 -0.324 0.000 1.038 360 D HN 0.501 nan 8.370 nan 0.000 0.513 361 V N 3.892 123.432 119.914 -0.622 0.000 2.490 361 V HA -0.169 3.960 4.120 0.015 0.000 0.250 361 V C 1.304 177.244 176.094 -0.256 0.000 1.061 361 V CA 1.716 63.760 62.300 -0.426 0.000 1.064 361 V CB 0.018 31.772 31.823 -0.116 0.000 0.670 361 V HN 0.513 nan 8.190 nan 0.000 0.461 362 D N -0.085 120.190 120.400 -0.208 0.000 2.234 362 D HA 0.007 4.656 4.640 0.015 0.000 0.205 362 D C 2.114 178.329 176.300 -0.141 0.000 0.962 362 D CA 1.229 55.148 54.000 -0.135 0.000 0.855 362 D CB 0.063 40.802 40.800 -0.103 0.000 0.951 362 D HN 0.533 nan 8.370 nan 0.000 0.500 363 A N 1.479 124.184 122.820 -0.191 0.000 1.872 363 A HA 0.034 4.363 4.320 0.015 0.000 0.214 363 A C 2.356 179.853 177.584 -0.145 0.000 1.187 363 A CA 1.740 53.683 52.037 -0.156 0.000 0.614 363 A CB -0.547 18.349 19.000 -0.173 0.000 0.826 363 A HN 0.214 nan 8.150 nan 0.000 0.442 364 A N -0.124 122.567 122.820 -0.215 0.000 1.933 364 A HA 0.190 4.519 4.320 0.015 0.000 0.218 364 A C 2.450 180.007 177.584 -0.045 0.000 1.175 364 A CA 1.935 53.908 52.037 -0.107 0.000 0.628 364 A CB -0.906 18.038 19.000 -0.094 0.000 0.814 364 A HN 1.026 nan 8.150 nan 0.000 0.444 365 A N -0.310 122.473 122.820 -0.061 0.000 1.969 365 A HA 0.223 4.552 4.320 0.015 0.000 0.218 365 A C 2.309 179.870 177.584 -0.038 0.000 1.169 365 A CA 1.766 53.784 52.037 -0.031 0.000 0.635 365 A CB -0.709 18.271 19.000 -0.033 0.000 0.810 365 A HN 1.046 nan 8.150 nan 0.000 0.445 366 A N -0.503 122.285 122.820 -0.053 0.000 2.208 366 A HA 0.138 4.467 4.320 0.015 0.000 0.209 366 A C 1.175 178.729 177.584 -0.049 0.000 1.161 366 A CA -0.238 51.770 52.037 -0.048 0.000 0.782 366 A CB -0.167 18.802 19.000 -0.051 0.000 0.816 366 A HN 0.510 nan 8.150 nan 0.000 0.477 367 R N 0.469 120.938 120.500 -0.052 0.000 2.449 367 R HA 0.331 4.680 4.340 0.015 0.000 0.296 367 R C 0.639 176.892 176.300 -0.078 0.000 1.047 367 R CA 0.298 56.364 56.100 -0.057 0.000 1.018 367 R CB 0.476 30.745 30.300 -0.052 0.000 0.962 367 R HN 0.309 nan 8.270 nan 0.000 0.428 368 G N 2.287 111.036 108.800 -0.085 0.000 2.444 368 G HA2 0.128 4.097 3.960 0.015 0.000 0.268 368 G HA3 0.128 4.097 3.960 0.015 0.000 0.268 368 G C 0.832 175.613 174.900 -0.198 0.000 1.203 368 G CA -0.672 44.358 45.100 -0.116 0.000 0.835 368 G HN 0.480 nan 8.290 nan 0.000 0.543 369 M N 1.835 121.228 119.600 -0.344 0.000 2.558 369 M HA 0.141 4.630 4.480 0.015 0.000 0.255 369 M C 2.052 178.028 176.300 -0.540 0.000 1.113 369 M CA 0.590 55.488 55.300 -0.670 0.000 1.097 369 M CB -0.931 30.804 32.600 -1.442 0.000 1.426 369 M HN 1.171 nan 8.290 nan 0.000 0.488 370 A N 0.179 122.853 122.820 -0.244 0.000 2.832 370 A HA -0.224 4.105 4.320 0.015 0.000 0.280 370 A C 0.875 178.523 177.584 0.105 0.000 1.464 370 A CA 0.750 52.757 52.037 -0.050 0.000 0.804 370 A CB -2.603 16.384 19.000 -0.021 0.000 1.020 370 A HN 0.371 nan 8.150 nan 0.000 0.563 371 F N -0.065 119.910 119.950 0.042 0.000 2.293 371 F HA 0.016 4.553 4.527 0.017 0.000 0.297 371 F C 2.205 178.041 175.800 0.061 0.000 1.089 371 F CA 1.233 59.262 58.000 0.049 0.000 1.377 371 F CB -0.327 38.690 39.000 0.029 0.000 1.051 371 F HN 0.385 nan 8.300 nan 0.000 0.511 372 E N 0.116 120.454 120.200 0.230 0.000 2.150 372 E HA -0.178 4.181 4.350 0.015 0.000 0.193 372 E C 2.346 179.029 176.600 0.139 0.000 0.985 372 E CA 0.594 57.085 56.400 0.153 0.000 0.814 372 E CB -0.341 29.423 29.700 0.106 0.000 0.752 372 E HN 0.369 nan 8.360 nan 0.000 0.466 373 R N 0.557 121.139 120.500 0.137 0.000 2.066 373 R HA -0.110 4.239 4.340 0.015 0.000 0.232 373 R C 2.439 178.841 176.300 0.170 0.000 1.131 373 R CA 0.871 57.047 56.100 0.126 0.000 0.955 373 R CB -0.308 30.053 30.300 0.101 0.000 0.851 373 R HN 0.104 nan 8.270 nan 0.000 0.432 374 L N 1.326 122.675 121.223 0.211 0.000 2.042 374 L HA -0.164 4.185 4.340 0.015 0.000 0.210 374 L C 1.571 178.625 176.870 0.307 0.000 1.076 374 L CA 2.261 57.266 54.840 0.276 0.000 0.749 374 L CB -0.669 41.568 42.059 0.297 0.000 0.893 374 L HN 0.226 nan 8.230 nan 0.000 0.432 375 D N -1.791 118.750 120.400 0.236 0.000 2.224 375 D HA -0.201 4.449 4.640 0.015 0.000 0.205 375 D C 2.109 178.505 176.300 0.160 0.000 0.965 375 D CA 0.612 54.739 54.000 0.211 0.000 0.852 375 D CB 0.106 40.998 40.800 0.153 0.000 0.947 375 D HN 0.376 nan 8.370 nan 0.000 0.494 376 Q N -0.147 119.735 119.800 0.138 0.000 2.187 376 Q HA 0.062 4.411 4.340 0.015 0.000 0.199 376 Q C 1.996 178.065 176.000 0.116 0.000 0.957 376 Q CA 0.891 56.749 55.803 0.093 0.000 0.857 376 Q CB -0.233 28.550 28.738 0.075 0.000 0.929 376 Q HN 0.376 nan 8.270 nan 0.000 0.453 377 L N -0.401 120.942 121.223 0.200 0.000 2.083 377 L HA -0.152 4.197 4.340 0.015 0.000 0.209 377 L C 2.273 179.379 176.870 0.394 0.000 1.083 377 L CA 1.124 56.144 54.840 0.300 0.000 0.752 377 L CB -0.688 41.601 42.059 0.382 0.000 0.899 377 L HN 0.259 nan 8.230 nan 0.000 0.433 378 A N -0.576 122.408 122.820 0.274 0.000 1.930 378 A HA -0.246 4.084 4.320 0.015 0.000 0.217 378 A C 2.227 179.641 177.584 -0.284 0.000 1.175 378 A CA 1.728 53.667 52.037 -0.163 0.000 0.627 378 A CB -0.411 18.453 19.000 -0.226 0.000 0.815 378 A HN 0.332 nan 8.150 nan 0.000 0.443 379 M N 0.279 119.791 119.600 -0.146 0.000 2.086 379 M HA -0.140 4.349 4.480 0.015 0.000 0.261 379 M C 1.173 177.376 176.300 -0.162 0.000 1.067 379 M CA 2.082 57.270 55.300 -0.187 0.000 1.116 379 M CB -0.484 32.066 32.600 -0.084 0.000 1.348 379 M HN 0.362 nan 8.290 nan 0.000 0.407 380 D N -1.113 119.241 120.400 -0.077 0.000 2.144 380 D HA -0.179 4.470 4.640 0.015 0.000 0.199 380 D C 2.062 178.261 176.300 -0.168 0.000 0.984 380 D CA 1.215 55.150 54.000 -0.110 0.000 0.834 380 D CB -0.589 40.153 40.800 -0.096 0.000 0.955 380 D HN 0.514 nan 8.370 nan 0.000 0.465 381 H N 0.035 119.080 119.070 -0.042 0.000 2.321 381 H HA -0.085 4.481 4.556 0.016 0.000 0.300 381 H C 2.207 177.445 175.328 -0.151 0.000 1.087 381 H CA 0.734 56.771 56.048 -0.019 0.000 1.319 381 H CB -0.262 29.582 29.762 0.138 0.000 1.379 381 H HN 0.106 nan 8.280 nan 0.000 0.501 382 L N 1.070 122.108 121.223 -0.309 0.000 2.046 382 L HA -0.130 4.219 4.340 0.015 0.000 0.208 382 L C 2.017 178.739 176.870 -0.248 0.000 1.077 382 L CA 1.444 55.994 54.840 -0.483 0.000 0.747 382 L CB -0.700 40.826 42.059 -0.888 0.000 0.896 382 L HN 0.142 nan 8.230 nan 0.000 0.432 383 L N -0.374 120.726 121.223 -0.205 0.000 2.591 383 L HA 0.233 4.582 4.340 0.015 0.000 0.228 383 L C 1.376 178.191 176.870 -0.091 0.000 1.133 383 L CA 0.445 55.201 54.840 -0.140 0.000 0.880 383 L CB -0.835 41.147 42.059 -0.129 0.000 1.033 383 L HN 0.540 nan 8.230 nan 0.000 0.450 384 G N 0.849 109.602 108.800 -0.078 0.000 2.249 384 G HA2 -0.305 3.664 3.960 0.015 0.000 0.273 384 G HA3 -0.305 3.664 3.960 0.015 0.000 0.273 384 G C 0.506 175.367 174.900 -0.065 0.000 1.036 384 G CA 0.330 45.402 45.100 -0.046 0.000 0.824 384 G HN 0.496 nan 8.290 nan 0.000 0.504 385 A N -0.620 122.142 122.820 -0.097 0.000 2.842 385 A HA 0.789 5.118 4.320 0.015 0.000 0.298 385 A C 0.830 178.344 177.584 -0.117 0.000 1.293 385 A CA 1.001 52.987 52.037 -0.086 0.000 0.959 385 A CB 0.211 19.166 19.000 -0.075 0.000 1.119 385 A HN 0.823 nan 8.150 nan 0.000 0.564 386 R N 0.000 120.403 120.500 -0.161 0.000 2.786 386 R HA 0.000 4.349 4.340 0.015 0.000 0.208 386 R CA 0.000 55.956 56.100 -0.241 0.000 0.921 386 R CB 0.000 30.013 30.300 -0.478 0.000 0.687 386 R HN 0.000 nan 8.270 nan 0.000 0.535