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 2a68_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N -1.376 119.845 121.223 -0.003 0.000 2.641 2 L HA 0.641 4.981 4.340 0.000 0.000 0.207 2 L C 0.861 177.729 176.870 -0.004 0.000 1.049 2 L CA 0.840 55.678 54.840 -0.003 0.000 0.866 2 L CB -0.700 41.357 42.059 -0.003 0.000 1.264 2 L HN 0.731 nan 8.230 nan 0.000 0.483 3 D N 0.377 120.774 120.400 -0.005 0.000 2.306 3 D HA 0.001 4.641 4.640 0.000 0.000 0.239 3 D C 1.817 178.111 176.300 -0.009 0.000 1.105 3 D CA 1.517 55.513 54.000 -0.007 0.000 0.950 3 D CB 0.247 41.042 40.800 -0.007 0.000 1.036 3 D HN 0.246 nan 8.370 nan 0.000 0.428 4 S N -0.850 114.843 115.700 -0.011 0.000 2.425 4 S HA -0.004 4.466 4.470 0.000 0.000 0.225 4 S C 1.717 176.309 174.600 -0.014 0.000 1.024 4 S CA 0.579 58.770 58.200 -0.015 0.000 0.951 4 S CB -0.071 63.119 63.200 -0.017 0.000 0.796 4 S HN 0.081 nan 8.310 nan 0.000 0.498 5 K N 1.241 121.635 120.400 -0.010 0.000 2.137 5 K HA 0.228 4.548 4.320 0.000 0.000 0.202 5 K C 1.810 178.407 176.600 -0.004 0.000 1.052 5 K CA 0.357 56.639 56.287 -0.007 0.000 0.961 5 K CB -0.373 32.123 32.500 -0.006 0.000 0.741 5 K HN 0.149 nan 8.250 nan 0.000 0.452 6 L N 1.519 122.740 121.223 -0.004 0.000 2.093 6 L HA -0.038 4.302 4.340 0.000 0.000 0.208 6 L C 0.702 177.572 176.870 0.000 0.000 1.085 6 L CA 1.512 56.351 54.840 -0.000 0.000 0.755 6 L CB -0.402 41.656 42.059 -0.001 0.000 0.904 6 L HN -0.017 nan 8.230 nan 0.000 0.435 7 K N 0.970 121.368 120.400 -0.004 0.000 2.021 7 K HA 0.279 4.599 4.320 0.000 0.000 0.238 7 K C -0.803 175.794 176.600 -0.005 0.000 1.149 7 K CA 0.328 56.612 56.287 -0.005 0.000 1.105 7 K CB -0.491 32.002 32.500 -0.012 0.000 1.246 7 K HN 0.299 nan 8.250 nan 0.000 0.307 8 A N 4.426 127.249 122.820 0.004 0.000 2.469 8 A HA 0.531 4.851 4.320 0.000 0.000 0.299 8 A C -2.668 174.932 177.584 0.026 0.000 1.098 8 A CA -1.760 50.283 52.037 0.010 0.000 0.737 8 A CB 1.024 20.029 19.000 0.009 0.000 1.312 8 A HN 0.461 nan 8.150 nan 0.000 0.414 9 P HA 0.102 nan 4.420 nan 0.000 0.253 9 P C -0.527 176.834 177.300 0.102 0.000 1.170 9 P CA 0.357 63.499 63.100 0.071 0.000 0.806 9 P CB 0.072 31.816 31.700 0.074 0.000 0.775 10 V N 6.270 126.239 119.914 0.091 0.000 2.381 10 V HA 0.012 4.132 4.120 0.000 0.000 0.257 10 V C 0.439 176.620 176.094 0.145 0.000 1.057 10 V CA -0.051 62.306 62.300 0.095 0.000 1.013 10 V CB -1.009 30.843 31.823 0.048 0.000 1.069 10 V HN 0.376 nan 8.190 nan 0.000 0.484 11 F N 5.958 125.913 119.950 0.008 0.000 2.434 11 F HA 0.410 4.937 4.527 0.000 0.000 0.358 11 F C 0.848 176.665 175.800 0.028 0.000 1.136 11 F CA -0.407 57.603 58.000 0.017 0.000 1.157 11 F CB 0.639 39.639 39.000 0.000 0.000 1.167 11 F HN 0.552 nan 8.300 nan 0.000 0.539 12 T N 3.897 118.236 114.554 -0.358 0.000 2.823 12 T HA 0.795 5.145 4.350 0.000 0.000 0.279 12 T C -0.956 173.511 174.700 -0.389 0.000 0.998 12 T CA -0.687 61.249 62.100 -0.274 0.000 0.994 12 T CB 1.449 70.229 68.868 -0.147 0.000 0.960 12 T HN 0.264 nan 8.240 nan 0.000 0.448 13 V N 3.432 123.193 119.914 -0.256 0.000 2.823 13 V HA 0.679 4.799 4.120 0.000 0.000 0.312 13 V C -0.164 175.806 176.094 -0.206 0.000 1.072 13 V CA -1.096 61.080 62.300 -0.206 0.000 0.937 13 V CB 2.108 33.909 31.823 -0.037 0.000 1.013 13 V HN 0.930 nan 8.190 nan 0.000 0.430 14 R N 1.405 121.708 120.500 -0.328 0.000 2.507 14 R HA 0.601 4.941 4.340 0.000 0.000 0.298 14 R C -1.055 174.983 176.300 -0.436 0.000 1.087 14 R CA -0.277 55.636 56.100 -0.312 0.000 0.917 14 R CB 1.967 32.093 30.300 -0.291 0.000 1.173 14 R HN 0.766 nan 8.270 nan 0.000 0.472 15 T N 2.087 116.470 114.554 -0.285 0.000 2.879 15 T HA 0.308 4.658 4.350 0.000 0.000 0.290 15 T C -1.270 173.345 174.700 -0.140 0.000 0.993 15 T CA -0.669 61.261 62.100 -0.284 0.000 0.975 15 T CB 1.163 69.916 68.868 -0.191 0.000 0.981 15 T HN 0.270 nan 8.240 nan 0.000 0.439 16 Q N 2.819 122.556 119.800 -0.104 0.000 2.333 16 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 16 Q C 0.736 176.742 176.000 0.011 0.000 1.007 16 Q CA -0.128 55.666 55.803 -0.015 0.000 0.810 16 Q CB 1.211 29.971 28.738 0.037 0.000 1.264 16 Q HN 1.238 nan 8.270 nan 0.000 0.452 17 G N 2.551 111.359 108.800 0.014 0.000 2.645 17 G HA2 -0.337 3.623 3.960 0.000 0.000 0.246 17 G HA3 -0.337 3.623 3.960 0.000 0.000 0.246 17 G C 0.137 175.053 174.900 0.026 0.000 1.322 17 G CA -0.021 45.097 45.100 0.030 0.000 0.898 17 G HN 0.641 nan 8.290 nan 0.000 0.573 18 R N 0.023 120.550 120.500 0.044 0.000 2.362 18 R HA 0.231 4.571 4.340 0.000 0.000 0.227 18 R C 1.846 178.185 176.300 0.066 0.000 0.905 18 R CA 0.784 56.913 56.100 0.048 0.000 1.067 18 R CB 0.357 30.688 30.300 0.052 0.000 1.078 18 R HN 0.482 nan 8.270 nan 0.000 0.516 19 E N 0.294 120.545 120.200 0.085 0.000 2.045 19 E HA 0.005 4.355 4.350 0.000 0.000 0.190 19 E C -0.197 176.439 176.600 0.060 0.000 0.968 19 E CA 0.856 57.344 56.400 0.147 0.000 0.813 19 E CB 0.053 29.888 29.700 0.225 0.000 0.780 19 E HN 0.184 nan 8.360 nan 0.000 0.455 20 Y N -0.419 119.733 120.300 -0.246 0.000 2.361 20 Y HA 0.563 5.113 4.550 0.000 0.000 0.332 20 Y C -0.238 175.378 175.900 -0.474 0.000 1.101 20 Y CA -0.549 57.178 58.100 -0.622 0.000 1.137 20 Y CB 1.587 39.652 38.460 -0.658 0.000 1.207 20 Y HN 0.018 nan 8.280 nan 0.000 0.463 21 G N 5.644 113.792 108.800 -1.087 0.000 2.417 21 G HA2 0.216 4.176 3.960 0.000 0.000 0.282 21 G HA3 0.216 4.176 3.960 0.000 0.000 0.282 21 G C -1.788 172.062 174.900 -1.751 0.000 1.388 21 G CA -0.716 43.663 45.100 -1.201 0.000 1.276 21 G HN 0.637 nan 8.290 nan 0.000 0.602 22 E N 0.799 120.051 120.200 -1.581 0.000 2.313 22 E HA 0.553 4.903 4.350 0.000 0.000 0.272 22 E C -1.087 174.805 176.600 -1.180 0.000 1.038 22 E CA -0.262 55.443 56.400 -1.159 0.000 0.863 22 E CB 1.617 30.890 29.700 -0.711 0.000 1.060 22 E HN 0.312 nan 8.360 nan 0.000 0.402 23 F N 0.890 120.686 119.950 -0.256 0.000 2.671 23 F HA 0.234 4.761 4.527 0.000 0.000 0.332 23 F C -0.435 175.228 175.800 -0.230 0.000 1.189 23 F CA -0.865 56.952 58.000 -0.305 0.000 0.988 23 F CB 1.035 39.922 39.000 -0.187 0.000 1.258 23 F HN 0.063 nan 8.300 nan 0.000 0.471 24 V N 4.320 124.153 119.914 -0.134 0.000 2.612 24 V HA 0.675 4.795 4.120 0.000 0.000 0.301 24 V C -0.498 175.572 176.094 -0.040 0.000 1.046 24 V CA -0.926 61.338 62.300 -0.060 0.000 0.946 24 V CB 2.186 33.967 31.823 -0.070 0.000 1.003 24 V HN 0.671 nan 8.190 nan 0.000 0.459 25 L N 3.617 124.880 121.223 0.068 0.000 2.676 25 L HA 0.731 5.071 4.340 0.000 0.000 0.262 25 L C -1.044 175.887 176.870 0.101 0.000 0.965 25 L CA 0.057 54.983 54.840 0.143 0.000 0.920 25 L CB 1.362 43.600 42.059 0.298 0.000 1.260 25 L HN 0.884 nan 8.230 nan 0.000 0.422 26 E N 5.256 125.500 120.200 0.074 0.000 2.430 26 E HA 0.622 4.972 4.350 0.000 0.000 0.279 26 E C -3.122 173.499 176.600 0.036 0.000 1.003 26 E CA -1.871 54.559 56.400 0.049 0.000 0.801 26 E CB 2.759 32.481 29.700 0.037 0.000 1.313 26 E HN 0.342 nan 8.360 nan 0.000 0.459 27 P HA 0.455 nan 4.420 nan 0.000 0.276 27 P C -0.803 176.494 177.300 -0.005 0.000 1.252 27 P CA -0.367 62.735 63.100 0.004 0.000 0.802 27 P CB 0.608 32.301 31.700 -0.012 0.000 1.035 28 L N 0.036 121.246 121.223 -0.021 0.000 2.393 28 L HA 0.414 4.754 4.340 0.000 0.000 0.260 28 L C 1.087 177.862 176.870 -0.159 0.000 1.002 28 L CA -1.044 53.762 54.840 -0.057 0.000 0.818 28 L CB 1.627 43.712 42.059 0.043 0.000 1.369 28 L HN 0.378 nan 8.230 nan 0.000 0.412 29 E N 1.363 121.319 120.200 -0.406 0.000 4.472 29 E HA -0.046 4.304 4.350 0.000 0.000 0.578 29 E C -0.040 176.390 176.600 -0.283 0.000 0.804 29 E CA -0.226 55.884 56.400 -0.482 0.000 3.893 29 E CB 0.074 29.228 29.700 -0.910 0.000 2.177 29 E HN 0.383 nan 8.360 nan 0.000 0.334 30 R N -0.071 120.289 120.500 -0.234 0.000 2.229 30 R HA 0.340 4.680 4.340 0.000 0.000 0.328 30 R C 0.204 176.655 176.300 0.252 0.000 1.009 30 R CA 0.665 56.777 56.100 0.020 0.000 0.864 30 R CB 0.422 30.741 30.300 0.032 0.000 1.085 30 R HN 0.692 nan 8.270 nan 0.000 0.453 31 G N 4.057 112.986 108.800 0.215 0.000 2.338 31 G HA2 -0.277 3.683 3.960 0.000 0.000 0.296 31 G HA3 -0.277 3.683 3.960 0.000 0.000 0.296 31 G C -0.176 174.938 174.900 0.356 0.000 1.040 31 G CA 0.521 45.761 45.100 0.233 0.000 1.004 31 G HN 0.572 nan 8.290 nan 0.000 0.509 32 F N -0.165 119.781 119.950 -0.008 0.000 2.602 32 F HA 0.272 4.799 4.527 0.000 0.000 0.284 32 F C 2.596 178.367 175.800 -0.048 0.000 1.111 32 F CA 0.688 58.674 58.000 -0.023 0.000 1.405 32 F CB -0.625 38.366 39.000 -0.015 0.000 1.121 32 F HN 0.238 nan 8.300 nan 0.000 0.603 33 G N 0.383 109.275 108.800 0.153 0.000 2.469 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 33 G C 1.765 176.598 174.900 -0.113 0.000 1.150 33 G CA 1.603 46.724 45.100 0.036 0.000 0.763 33 G HN 0.231 nan 8.290 nan 0.000 0.561 34 V N 0.965 120.839 119.914 -0.067 0.000 2.307 34 V HA -0.166 3.955 4.120 0.000 0.000 0.245 34 V C 3.118 179.082 176.094 -0.217 0.000 1.045 34 V CA 2.300 64.513 62.300 -0.145 0.000 1.024 34 V CB -1.162 30.673 31.823 0.019 0.000 0.651 34 V HN 0.403 nan 8.190 nan 0.000 0.449 35 T N 0.641 115.099 114.554 -0.159 0.000 2.803 35 T HA -0.155 4.195 4.350 0.000 0.000 0.269 35 T C 1.745 176.316 174.700 -0.214 0.000 1.052 35 T CA 1.669 63.641 62.100 -0.215 0.000 1.136 35 T CB -0.259 68.380 68.868 -0.381 0.000 0.864 35 T HN 0.293 nan 8.240 nan 0.000 0.467 36 L N 0.250 121.349 121.223 -0.206 0.000 2.185 36 L HA 0.316 4.656 4.340 0.000 0.000 0.198 36 L C 3.066 179.776 176.870 -0.265 0.000 1.079 36 L CA 1.016 55.748 54.840 -0.179 0.000 0.780 36 L CB -1.117 40.881 42.059 -0.101 0.000 0.955 36 L HN 0.256 nan 8.230 nan 0.000 0.462 37 G N -0.148 108.380 108.800 -0.454 0.000 2.505 37 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 37 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 37 G C 1.386 175.829 174.900 -0.761 0.000 1.145 37 G CA 1.319 45.965 45.100 -0.758 0.000 0.761 37 G HN 0.422 nan 8.290 nan 0.000 0.571 38 N N 0.860 119.102 118.700 -0.762 0.000 2.025 38 N HA -0.091 4.649 4.740 0.000 0.000 0.194 38 N C -0.255 175.256 175.510 0.003 0.000 1.044 38 N CA 1.431 54.411 53.050 -0.116 0.000 0.851 38 N CB -0.293 38.182 38.487 -0.019 0.000 1.036 38 N HN 0.185 nan 8.380 nan 0.000 0.422 39 P HA -0.104 nan 4.420 nan 0.000 0.215 39 P C 1.508 178.798 177.300 -0.017 0.000 1.157 39 P CA 1.040 64.121 63.100 -0.031 0.000 0.868 39 P CB -0.053 31.614 31.700 -0.056 0.000 0.788 40 L N -0.754 120.447 121.223 -0.036 0.000 2.043 40 L HA -0.234 4.106 4.340 0.000 0.000 0.212 40 L C 2.821 179.722 176.870 0.052 0.000 1.075 40 L CA 1.711 56.545 54.840 -0.009 0.000 0.752 40 L CB -0.769 41.279 42.059 -0.018 0.000 0.891 40 L HN -0.070 nan 8.230 nan 0.000 0.432 41 R N 0.499 121.065 120.500 0.110 0.000 2.070 41 R HA -0.165 4.175 4.340 0.000 0.000 0.233 41 R C 2.442 178.815 176.300 0.122 0.000 1.137 41 R CA 1.554 57.763 56.100 0.182 0.000 0.945 41 R CB -0.228 30.272 30.300 0.333 0.000 0.845 41 R HN 0.268 nan 8.270 nan 0.000 0.430 42 R N 0.078 120.637 120.500 0.099 0.000 2.159 42 R HA -0.106 4.234 4.340 0.000 0.000 0.237 42 R C 2.191 178.515 176.300 0.040 0.000 1.131 42 R CA 1.228 57.368 56.100 0.067 0.000 0.982 42 R CB -0.170 30.161 30.300 0.052 0.000 0.868 42 R HN 0.329 nan 8.270 nan 0.000 0.453 43 I N 0.631 121.215 120.570 0.022 0.000 2.235 43 I HA -0.170 4.000 4.170 0.000 0.000 0.241 43 I C 2.336 178.467 176.117 0.024 0.000 1.085 43 I CA 1.004 62.302 61.300 -0.003 0.000 1.378 43 I CB -1.174 36.804 38.000 -0.035 0.000 1.076 43 I HN 0.135 nan 8.210 nan 0.000 0.415 44 L N 0.131 121.380 121.223 0.044 0.000 2.270 44 L HA -0.231 4.109 4.340 0.000 0.000 0.217 44 L C 2.432 179.349 176.870 0.078 0.000 1.107 44 L CA 1.245 56.124 54.840 0.065 0.000 0.772 44 L CB -0.269 41.849 42.059 0.098 0.000 0.902 44 L HN 0.251 nan 8.230 nan 0.000 0.439 45 L N -2.757 118.513 121.223 0.077 0.000 2.269 45 L HA -0.020 4.320 4.340 0.000 0.000 0.200 45 L C 2.528 179.447 176.870 0.083 0.000 1.069 45 L CA 0.676 55.566 54.840 0.084 0.000 0.804 45 L CB -0.154 41.955 42.059 0.083 0.000 0.987 45 L HN 0.076 nan 8.230 nan 0.000 0.468 46 S N -0.902 114.840 115.700 0.070 0.000 2.387 46 S HA -0.066 4.404 4.470 0.000 0.000 0.221 46 S C 2.114 176.744 174.600 0.049 0.000 1.041 46 S CA 1.240 59.483 58.200 0.072 0.000 0.959 46 S CB 0.055 63.291 63.200 0.060 0.000 0.843 46 S HN 0.283 nan 8.310 nan 0.000 0.488 47 S N 1.540 117.254 115.700 0.023 0.000 2.357 47 S HA 0.192 4.662 4.470 0.000 0.000 0.221 47 S C 0.905 175.504 174.600 -0.000 0.000 1.031 47 S CA 0.506 58.707 58.200 0.002 0.000 0.982 47 S CB -0.467 62.719 63.200 -0.024 0.000 0.853 47 S HN 0.521 nan 8.310 nan 0.000 0.458 48 I N 4.634 125.210 120.570 0.010 0.000 2.992 48 I HA 0.015 4.185 4.170 0.000 0.000 0.309 48 I C -2.279 173.838 176.117 0.001 0.000 1.170 48 I CA -1.542 59.762 61.300 0.006 0.000 1.862 48 I CB -0.439 37.574 38.000 0.023 0.000 1.579 48 I HN 0.108 nan 8.210 nan 0.000 0.885 49 P HA 0.055 nan 4.420 nan 0.000 0.269 49 P C 0.289 177.544 177.300 -0.074 0.000 1.205 49 P CA 0.133 63.184 63.100 -0.081 0.000 0.780 49 P CB 0.757 32.382 31.700 -0.125 0.000 0.858 50 G N -0.505 108.235 108.800 -0.100 0.000 2.846 50 G HA2 0.679 4.639 3.960 0.000 0.000 0.299 50 G HA3 0.679 4.639 3.960 0.000 0.000 0.299 50 G C -1.325 173.565 174.900 -0.017 0.000 1.242 50 G CA -0.295 44.788 45.100 -0.030 0.000 0.800 50 G HN 0.715 nan 8.290 nan 0.000 0.538 51 T N -2.822 111.796 114.554 0.107 0.000 2.876 51 T HA 0.847 5.197 4.350 0.000 0.000 0.289 51 T C -0.577 174.253 174.700 0.216 0.000 1.014 51 T CA 0.128 62.309 62.100 0.136 0.000 0.986 51 T CB 1.773 70.483 68.868 -0.263 0.000 1.021 51 T HN 2.092 nan 8.240 nan 0.000 0.458 52 A N 2.149 125.082 122.820 0.188 0.000 2.589 52 A HA 0.644 4.964 4.320 0.000 0.000 0.296 52 A C -0.585 176.935 177.584 -0.106 0.000 1.062 52 A CA -0.875 51.087 52.037 -0.125 0.000 0.686 52 A CB 1.469 20.150 19.000 -0.532 0.000 1.282 52 A HN 1.044 nan 8.150 nan 0.000 0.404 53 V N 2.464 122.327 119.914 -0.084 0.000 2.434 53 V HA 0.110 4.230 4.120 0.000 0.000 0.281 53 V C 1.174 177.222 176.094 -0.078 0.000 1.005 53 V CA 1.365 63.638 62.300 -0.044 0.000 1.089 53 V CB 0.275 32.084 31.823 -0.023 0.000 0.978 53 V HN 0.985 nan 8.190 nan 0.000 0.474 54 T N 2.474 116.991 114.554 -0.060 0.000 3.037 54 T HA 0.140 4.490 4.350 0.000 0.000 0.251 54 T C 0.616 175.303 174.700 -0.022 0.000 1.079 54 T CA 0.628 62.643 62.100 -0.141 0.000 1.067 54 T CB 0.273 69.024 68.868 -0.196 0.000 0.948 54 T HN 0.598 nan 8.240 nan 0.000 0.496 55 S N -0.065 115.663 115.700 0.046 0.000 2.565 55 S HA 0.608 5.078 4.470 0.000 0.000 0.274 55 S C -1.958 172.709 174.600 0.112 0.000 1.144 55 S CA -0.635 57.628 58.200 0.104 0.000 0.849 55 S CB 1.500 64.763 63.200 0.105 0.000 1.103 55 S HN -0.019 nan 8.310 nan 0.000 0.455 56 V N 3.307 123.305 119.914 0.139 0.000 2.971 56 V HA 0.616 4.736 4.120 0.000 0.000 0.309 56 V C -1.808 174.434 176.094 0.248 0.000 1.130 56 V CA -0.680 61.723 62.300 0.172 0.000 0.964 56 V CB 2.011 33.921 31.823 0.145 0.000 1.029 56 V HN 0.858 nan 8.190 nan 0.000 0.427 57 Y N 4.755 125.103 120.300 0.079 0.000 2.373 57 Y HA 0.603 5.153 4.550 0.000 0.000 0.327 57 Y C -0.734 175.202 175.900 0.059 0.000 1.036 57 Y CA -1.465 56.673 58.100 0.064 0.000 1.265 57 Y CB 0.872 39.366 38.460 0.057 0.000 1.108 57 Y HN 0.474 nan 8.280 nan 0.000 0.471 58 I N 5.150 125.656 120.570 -0.107 0.000 2.519 58 I HA 0.129 4.299 4.170 0.000 0.000 0.287 58 I C 1.294 177.077 176.117 -0.556 0.000 1.047 58 I CA 0.020 61.186 61.300 -0.224 0.000 1.381 58 I CB 1.277 39.228 38.000 -0.082 0.000 1.417 58 I HN 0.619 nan 8.210 nan 0.000 0.540 59 E N 3.210 123.110 120.200 -0.499 0.000 2.072 59 E HA -0.160 4.190 4.350 0.000 0.000 0.191 59 E C 0.886 177.301 176.600 -0.308 0.000 0.985 59 E CA 1.384 57.446 56.400 -0.564 0.000 0.801 59 E CB 0.170 29.684 29.700 -0.310 0.000 0.750 59 E HN 0.544 nan 8.360 nan 0.000 0.452 60 D N 0.346 120.640 120.400 -0.176 0.000 2.348 60 D HA 0.013 4.653 4.640 0.000 0.000 0.211 60 D C 0.493 176.752 176.300 -0.067 0.000 0.998 60 D CA 0.109 54.053 54.000 -0.094 0.000 0.873 60 D CB 0.440 41.200 40.800 -0.066 0.000 0.925 60 D HN -0.066 nan 8.370 nan 0.000 0.524 61 V N 1.604 121.474 119.914 -0.074 0.000 2.583 61 V HA 0.054 4.174 4.120 0.000 0.000 0.287 61 V C 1.213 177.321 176.094 0.023 0.000 1.051 61 V CA -0.106 62.180 62.300 -0.023 0.000 1.010 61 V CB 1.716 33.539 31.823 0.000 0.000 0.988 61 V HN -0.108 nan 8.190 nan 0.000 0.478 62 L N 3.398 124.611 121.223 -0.016 0.000 2.433 62 L HA 0.310 4.650 4.340 0.000 0.000 0.200 62 L C 0.730 177.656 176.870 0.092 0.000 1.059 62 L CA 0.888 55.718 54.840 -0.017 0.000 0.835 62 L CB -0.320 41.610 42.059 -0.215 0.000 1.076 62 L HN 0.612 nan 8.230 nan 0.000 0.481 63 H N -0.982 118.139 119.070 0.084 0.000 2.615 63 H HA 0.256 4.812 4.556 0.000 0.000 0.346 63 H C 0.360 175.745 175.328 0.096 0.000 1.200 63 H CA -0.712 55.384 56.048 0.080 0.000 1.264 63 H CB 1.041 30.854 29.762 0.085 0.000 1.699 63 H HN 0.018 nan 8.280 nan 0.000 0.567 64 E N 1.019 121.351 120.200 0.220 0.000 2.274 64 E HA -0.056 4.294 4.350 0.000 0.000 0.194 64 E C 0.449 177.207 176.600 0.263 0.000 0.996 64 E CA 0.375 56.869 56.400 0.156 0.000 0.840 64 E CB 0.165 29.890 29.700 0.042 0.000 0.772 64 E HN 0.492 nan 8.360 nan 0.000 0.491 65 F N 1.059 121.070 119.950 0.102 0.000 2.663 65 F HA 0.114 4.641 4.527 0.000 0.000 0.299 65 F C 0.354 176.195 175.800 0.067 0.000 1.143 65 F CA -0.873 57.171 58.000 0.073 0.000 1.387 65 F CB 0.565 39.606 39.000 0.068 0.000 1.019 65 F HN -0.096 nan 8.300 nan 0.000 0.523 66 S N -0.433 115.402 115.700 0.227 0.000 2.713 66 S HA 0.300 4.771 4.470 0.000 0.000 0.283 66 S C 0.019 174.655 174.600 0.060 0.000 1.161 66 S CA -0.489 57.775 58.200 0.106 0.000 0.999 66 S CB 1.961 65.205 63.200 0.074 0.000 1.039 66 S HN 0.122 nan 8.310 nan 0.000 0.548 67 T N 1.156 115.722 114.554 0.021 0.000 2.824 67 T HA 0.604 4.954 4.350 0.000 0.000 0.282 67 T C -0.711 173.989 174.700 0.001 0.000 0.993 67 T CA -0.896 61.208 62.100 0.007 0.000 0.967 67 T CB -0.031 68.829 68.868 -0.013 0.000 0.960 67 T HN 0.499 nan 8.240 nan 0.000 0.441 68 I N 3.960 124.530 120.570 0.001 0.000 2.353 68 I HA 0.513 4.683 4.170 0.000 0.000 0.293 68 I C -2.496 173.615 176.117 -0.011 0.000 0.992 68 I CA -2.858 58.437 61.300 -0.008 0.000 1.268 68 I CB 1.019 39.013 38.000 -0.009 0.000 1.387 68 I HN 0.365 nan 8.210 nan 0.000 0.478 69 P HA 0.115 nan 4.420 nan 0.000 0.269 69 P C 0.976 178.267 177.300 -0.014 0.000 1.209 69 P CA 0.550 63.641 63.100 -0.014 0.000 0.776 69 P CB 0.750 32.440 31.700 -0.016 0.000 0.876 70 G N 0.678 109.471 108.800 -0.012 0.000 2.196 70 G HA2 -0.225 3.735 3.960 0.000 0.000 0.268 70 G HA3 -0.225 3.735 3.960 0.000 0.000 0.268 70 G C -0.044 174.852 174.900 -0.008 0.000 0.975 70 G CA 0.208 45.301 45.100 -0.011 0.000 0.648 70 G HN 0.530 nan 8.290 nan 0.000 0.538 71 V N 1.523 121.433 119.914 -0.007 0.000 2.326 71 V HA 0.376 4.496 4.120 0.000 0.000 0.281 71 V C 1.473 177.567 176.094 -0.001 0.000 1.015 71 V CA -0.022 62.277 62.300 -0.001 0.000 0.823 71 V CB 1.418 33.241 31.823 0.000 0.000 1.009 71 V HN 0.320 nan 8.190 nan 0.000 0.436 72 K N 3.015 123.415 120.400 -0.000 0.000 2.001 72 K HA -0.133 4.187 4.320 0.000 0.000 0.214 72 K C 0.861 177.461 176.600 -0.000 0.000 1.050 72 K CA 1.397 57.682 56.287 -0.004 0.000 0.934 72 K CB 0.232 32.728 32.500 -0.007 0.000 0.718 72 K HN 0.775 nan 8.250 nan 0.000 0.443 73 E N 1.911 122.117 120.200 0.009 0.000 2.415 73 E HA -0.037 4.313 4.350 0.000 0.000 0.262 73 E C -0.449 176.163 176.600 0.020 0.000 1.038 73 E CA 0.136 56.547 56.400 0.017 0.000 0.921 73 E CB 0.374 30.093 29.700 0.031 0.000 0.950 73 E HN 0.243 nan 8.360 nan 0.000 0.438 74 D N 0.082 120.498 120.400 0.026 0.000 2.277 74 D HA 0.107 4.747 4.640 0.000 0.000 0.250 74 D C 1.071 177.407 176.300 0.060 0.000 1.032 74 D CA -0.602 53.418 54.000 0.033 0.000 0.947 74 D CB 1.347 42.160 40.800 0.022 0.000 1.159 74 D HN 0.067 nan 8.370 nan 0.000 0.460 75 V N 2.137 122.096 119.914 0.076 0.000 2.317 75 V HA -0.267 3.854 4.120 0.000 0.000 0.251 75 V C 2.155 178.315 176.094 0.110 0.000 1.065 75 V CA 1.780 64.136 62.300 0.095 0.000 1.049 75 V CB -0.512 31.380 31.823 0.115 0.000 0.651 75 V HN 0.583 nan 8.190 nan 0.000 0.450 76 V N 0.592 120.591 119.914 0.141 0.000 2.407 76 V HA -0.226 3.894 4.120 0.000 0.000 0.248 76 V C 2.498 178.653 176.094 0.102 0.000 1.055 76 V CA 2.083 64.470 62.300 0.144 0.000 1.049 76 V CB -0.821 31.136 31.823 0.224 0.000 0.662 76 V HN 0.772 nan 8.190 nan 0.000 0.455 77 E N 1.246 121.497 120.200 0.085 0.000 2.152 77 E HA -0.143 4.207 4.350 0.000 0.000 0.192 77 E C 1.846 178.486 176.600 0.066 0.000 0.983 77 E CA 1.535 57.974 56.400 0.065 0.000 0.818 77 E CB -0.511 29.218 29.700 0.049 0.000 0.758 77 E HN 0.586 nan 8.360 nan 0.000 0.467 78 I N 1.308 121.922 120.570 0.072 0.000 2.193 78 I HA -0.138 4.032 4.170 0.000 0.000 0.240 78 I C 2.617 178.784 176.117 0.084 0.000 1.084 78 I CA 1.321 62.669 61.300 0.080 0.000 1.365 78 I CB -0.637 37.411 38.000 0.079 0.000 1.064 78 I HN 0.210 nan 8.210 nan 0.000 0.410 79 I N -0.810 119.811 120.570 0.084 0.000 2.530 79 I HA -0.243 3.927 4.170 0.000 0.000 0.257 79 I C 2.297 178.452 176.117 0.065 0.000 1.179 79 I CA 1.554 62.901 61.300 0.079 0.000 1.440 79 I CB -0.344 37.703 38.000 0.079 0.000 1.087 79 I HN 0.131 nan 8.210 nan 0.000 0.440 80 L N 1.347 122.608 121.223 0.064 0.000 2.068 80 L HA -0.067 4.274 4.340 0.000 0.000 0.204 80 L C 2.323 179.223 176.870 0.049 0.000 1.076 80 L CA 1.812 56.684 54.840 0.053 0.000 0.753 80 L CB -0.852 41.239 42.059 0.052 0.000 0.910 80 L HN 0.307 nan 8.230 nan 0.000 0.439 81 N N -1.095 117.640 118.700 0.059 0.000 2.289 81 N HA -0.169 4.571 4.740 0.000 0.000 0.184 81 N C 1.825 177.370 175.510 0.058 0.000 1.016 81 N CA 0.768 53.856 53.050 0.063 0.000 0.872 81 N CB -0.058 38.478 38.487 0.081 0.000 0.973 81 N HN 0.255 nan 8.380 nan 0.000 0.433 82 L N 0.399 121.657 121.223 0.060 0.000 2.141 82 L HA -0.087 4.253 4.340 0.000 0.000 0.209 82 L C 1.998 178.877 176.870 0.015 0.000 1.094 82 L CA 0.875 55.740 54.840 0.043 0.000 0.763 82 L CB -0.169 41.923 42.059 0.055 0.000 0.908 82 L HN 0.176 nan 8.230 nan 0.000 0.437 83 K N -0.253 120.158 120.400 0.018 0.000 2.280 83 K HA -0.224 4.096 4.320 0.000 0.000 0.202 83 K C 1.800 178.402 176.600 0.002 0.000 1.047 83 K CA 1.005 57.294 56.287 0.002 0.000 0.942 83 K CB 0.007 32.516 32.500 0.015 0.000 0.739 83 K HN 0.150 nan 8.250 nan 0.000 0.457 84 E N 1.007 121.216 120.200 0.014 0.000 2.285 84 E HA -0.064 4.286 4.350 0.000 0.000 0.194 84 E C -0.025 176.582 176.600 0.012 0.000 0.997 84 E CA 0.149 56.559 56.400 0.016 0.000 0.845 84 E CB 0.065 29.782 29.700 0.028 0.000 0.782 84 E HN -0.035 nan 8.360 nan 0.000 0.491 85 L N 1.150 122.375 121.223 0.003 0.000 2.462 85 L HA 0.179 4.519 4.340 0.000 0.000 0.272 85 L C -0.648 176.213 176.870 -0.015 0.000 1.166 85 L CA 0.080 54.913 54.840 -0.012 0.000 0.880 85 L CB 1.157 43.189 42.059 -0.046 0.000 1.142 85 L HN -0.055 nan 8.230 nan 0.000 0.473 86 V N 7.142 127.052 119.914 -0.007 0.000 2.378 86 V HA 0.625 4.745 4.120 0.000 0.000 0.288 86 V C -0.392 175.699 176.094 -0.005 0.000 1.016 86 V CA -0.399 61.898 62.300 -0.004 0.000 0.840 86 V CB 1.677 33.506 31.823 0.010 0.000 0.994 86 V HN 0.615 nan 8.190 nan 0.000 0.431 87 V N 4.918 124.822 119.914 -0.017 0.000 3.096 87 V HA 0.817 4.937 4.120 0.000 0.000 0.319 87 V C -0.217 175.838 176.094 -0.064 0.000 1.103 87 V CA -1.093 61.216 62.300 0.014 0.000 1.016 87 V CB 1.954 33.856 31.823 0.131 0.000 1.090 87 V HN 0.816 nan 8.190 nan 0.000 0.449 88 R N 1.107 121.619 120.500 0.019 0.000 2.531 88 R HA 0.459 4.799 4.340 0.000 0.000 0.293 88 R C -2.199 174.206 176.300 0.175 0.000 1.124 88 R CA -0.317 55.761 56.100 -0.037 0.000 0.945 88 R CB 1.337 31.641 30.300 0.007 0.000 1.195 88 R HN 0.662 nan 8.270 nan 0.000 0.433 89 F N 3.198 123.152 119.950 0.007 0.000 2.399 89 F HA 0.331 4.858 4.527 0.000 0.000 0.328 89 F C 1.489 177.290 175.800 0.002 0.000 1.084 89 F CA -1.427 56.575 58.000 0.004 0.000 1.053 89 F CB 0.443 39.443 39.000 0.000 0.000 1.209 89 F HN 0.378 nan 8.300 nan 0.000 0.502 90 L N 1.432 122.775 121.223 0.201 0.000 2.375 90 L HA 0.245 4.585 4.340 0.000 0.000 0.215 90 L C -0.283 176.637 176.870 0.083 0.000 1.108 90 L CA 0.967 55.869 54.840 0.104 0.000 0.830 90 L CB -0.674 41.430 42.059 0.074 0.000 0.959 90 L HN 0.817 nan 8.230 nan 0.000 0.457 91 N N -4.057 114.703 118.700 0.101 0.000 2.591 91 N HA 0.424 5.164 4.740 0.000 0.000 0.263 91 N C -2.506 173.049 175.510 0.075 0.000 1.308 91 N CA -1.671 51.418 53.050 0.066 0.000 0.837 91 N CB 0.544 39.056 38.487 0.041 0.000 1.548 91 N HN -0.404 nan 8.380 nan 0.000 0.493 92 P HA -0.215 nan 4.420 nan 0.000 0.218 92 P C 0.801 178.127 177.300 0.042 0.000 1.152 92 P CA 1.662 64.786 63.100 0.040 0.000 0.857 92 P CB 0.114 31.825 31.700 0.018 0.000 0.787 93 S N -1.245 114.473 115.700 0.031 0.000 2.441 93 S HA -0.133 4.338 4.470 0.000 0.000 0.242 93 S C 0.766 175.374 174.600 0.013 0.000 1.018 93 S CA 0.883 59.092 58.200 0.016 0.000 0.988 93 S CB -0.841 62.363 63.200 0.006 0.000 0.778 93 S HN 0.117 nan 8.310 nan 0.000 0.498 94 L N 1.569 122.817 121.223 0.043 0.000 2.314 94 L HA 0.365 4.705 4.340 0.000 0.000 0.275 94 L C 0.858 177.823 176.870 0.159 0.000 1.068 94 L CA -0.224 54.634 54.840 0.030 0.000 0.894 94 L CB 1.079 43.128 42.059 -0.016 0.000 1.275 94 L HN -0.094 nan 8.230 nan 0.000 0.432 95 Q N 0.342 120.197 119.800 0.091 0.000 2.178 95 Q HA 0.093 4.433 4.340 0.000 0.000 0.195 95 Q C 0.773 176.866 176.000 0.156 0.000 0.960 95 Q CA 0.775 56.645 55.803 0.111 0.000 0.843 95 Q CB 0.675 29.440 28.738 0.045 0.000 0.927 95 Q HN 0.518 nan 8.270 nan 0.000 0.487 96 T N 0.316 114.918 114.554 0.079 0.000 2.892 96 T HA 0.563 4.913 4.350 0.000 0.000 0.311 96 T C -1.407 173.279 174.700 -0.025 0.000 1.033 96 T CA -0.653 61.491 62.100 0.074 0.000 0.991 96 T CB 0.524 69.419 68.868 0.046 0.000 0.981 96 T HN -0.104 nan 8.240 nan 0.000 0.457 97 V N 5.377 125.240 119.914 -0.085 0.000 2.384 97 V HA 0.452 4.572 4.120 0.000 0.000 0.287 97 V C 0.622 176.666 176.094 -0.083 0.000 1.020 97 V CA -0.744 61.419 62.300 -0.228 0.000 0.850 97 V CB 1.702 33.108 31.823 -0.695 0.000 0.987 97 V HN 0.936 nan 8.190 nan 0.000 0.436 98 T N 6.669 121.196 114.554 -0.045 0.000 2.762 98 T HA 0.395 4.745 4.350 0.000 0.000 0.303 98 T C -0.296 174.426 174.700 0.036 0.000 0.977 98 T CA -0.139 61.972 62.100 0.018 0.000 0.961 98 T CB 0.505 69.399 68.868 0.043 0.000 0.944 98 T HN 0.320 nan 8.240 nan 0.000 0.481 99 L N 5.442 126.695 121.223 0.051 0.000 2.349 99 L HA 0.534 4.874 4.340 0.000 0.000 0.275 99 L C -0.664 176.413 176.870 0.345 0.000 1.115 99 L CA -0.293 54.619 54.840 0.121 0.000 0.820 99 L CB 0.405 42.411 42.059 -0.088 0.000 1.135 99 L HN 0.544 nan 8.230 nan 0.000 0.445 100 L N 5.738 127.186 121.223 0.374 0.000 2.346 100 L HA 0.647 4.987 4.340 0.000 0.000 0.274 100 L C -0.785 176.144 176.870 0.098 0.000 1.007 100 L CA -0.607 54.389 54.840 0.259 0.000 0.818 100 L CB 1.876 44.006 42.059 0.119 0.000 1.284 100 L HN 0.472 nan 8.230 nan 0.000 0.424 101 L N 2.895 123.994 121.223 -0.207 0.000 2.549 101 L HA 0.491 4.831 4.340 0.000 0.000 0.259 101 L C -1.562 175.111 176.870 -0.327 0.000 0.934 101 L CA -0.506 54.018 54.840 -0.527 0.000 0.865 101 L CB 2.508 43.633 42.059 -1.557 0.000 1.352 101 L HN 0.675 nan 8.230 nan 0.000 0.410 102 K N 3.586 123.846 120.400 -0.233 0.000 2.565 102 K HA 0.821 5.141 4.320 0.000 0.000 0.249 102 K C -1.692 174.829 176.600 -0.131 0.000 0.958 102 K CA -0.292 55.904 56.287 -0.153 0.000 0.806 102 K CB 2.135 34.576 32.500 -0.098 0.000 1.194 102 K HN 0.662 nan 8.250 nan 0.000 0.434 103 A N 3.647 126.397 122.820 -0.115 0.000 2.475 103 A HA 0.704 5.024 4.320 0.000 0.000 0.301 103 A C -1.462 176.086 177.584 -0.060 0.000 1.059 103 A CA -0.701 51.285 52.037 -0.085 0.000 0.710 103 A CB 1.591 20.537 19.000 -0.090 0.000 1.288 103 A HN 0.719 nan 8.150 nan 0.000 0.408 104 E N -0.133 120.040 120.200 -0.045 0.000 2.359 104 E HA 0.701 5.051 4.350 0.000 0.000 0.266 104 E C 0.471 177.056 176.600 -0.025 0.000 0.920 104 E CA 0.448 56.828 56.400 -0.034 0.000 0.788 104 E CB 1.836 31.517 29.700 -0.032 0.000 1.279 104 E HN 1.895 nan 8.360 nan 0.000 0.438 105 G N 1.355 110.143 108.800 -0.020 0.000 2.645 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 105 G C -2.003 172.891 174.900 -0.010 0.000 1.322 105 G CA -0.618 44.474 45.100 -0.014 0.000 0.898 105 G HN 0.529 nan 8.290 nan 0.000 0.573 106 P HA 0.119 nan 4.420 nan 0.000 0.311 106 P C 0.185 177.487 177.300 0.003 0.000 1.543 106 P CA 1.402 64.501 63.100 -0.001 0.000 0.766 106 P CB -0.632 31.067 31.700 -0.001 0.000 1.711 107 K N -0.801 119.600 120.400 0.002 0.000 2.267 107 K HA 0.436 4.756 4.320 0.000 0.000 0.246 107 K C -0.705 175.907 176.600 0.020 0.000 0.954 107 K CA -0.935 55.356 56.287 0.008 0.000 0.824 107 K CB 1.933 34.430 32.500 -0.004 0.000 1.167 107 K HN -0.101 nan 8.250 nan 0.000 0.431 108 E N 1.612 121.836 120.200 0.039 0.000 2.259 108 E HA 0.166 4.516 4.350 0.000 0.000 0.281 108 E C -0.772 175.854 176.600 0.044 0.000 1.027 108 E CA -0.953 55.494 56.400 0.078 0.000 0.838 108 E CB 1.678 31.469 29.700 0.152 0.000 1.066 108 E HN 0.292 nan 8.360 nan 0.000 0.401 109 V N 4.284 124.228 119.914 0.049 0.000 2.353 109 V HA 0.165 4.285 4.120 0.000 0.000 0.264 109 V C 0.112 176.210 176.094 0.008 0.000 1.049 109 V CA -0.414 61.891 62.300 0.008 0.000 0.896 109 V CB 0.084 31.904 31.823 -0.006 0.000 1.025 109 V HN 0.580 nan 8.190 nan 0.000 0.475 110 K N 2.846 123.227 120.400 -0.033 0.000 2.211 110 K HA 0.727 5.047 4.320 0.000 0.000 0.237 110 K C 1.257 177.902 176.600 0.075 0.000 1.002 110 K CA -0.276 55.979 56.287 -0.054 0.000 0.885 110 K CB 1.495 33.910 32.500 -0.142 0.000 1.136 110 K HN 0.505 nan 8.250 nan 0.000 0.448 111 A N 1.191 124.082 122.820 0.118 0.000 2.070 111 A HA -0.164 4.156 4.320 0.000 0.000 0.220 111 A C 1.900 179.637 177.584 0.254 0.000 1.159 111 A CA 1.369 53.561 52.037 0.258 0.000 0.656 111 A CB -0.657 18.417 19.000 0.123 0.000 0.800 111 A HN 0.815 nan 8.150 nan 0.000 0.453 112 R N -0.480 120.094 120.500 0.123 0.000 2.237 112 R HA -0.089 4.251 4.340 0.000 0.000 0.219 112 R C 0.325 176.687 176.300 0.103 0.000 1.080 112 R CA 1.533 57.691 56.100 0.098 0.000 0.995 112 R CB -0.571 29.755 30.300 0.044 0.000 0.875 112 R HN 0.216 nan 8.270 nan 0.000 0.462 113 D N 0.318 120.770 120.400 0.087 0.000 2.348 113 D HA 0.008 4.648 4.640 0.000 0.000 0.216 113 D C -0.315 175.963 176.300 -0.037 0.000 0.970 113 D CA 0.521 54.519 54.000 -0.004 0.000 0.889 113 D CB -0.104 40.649 40.800 -0.079 0.000 0.912 113 D HN 0.102 nan 8.370 nan 0.000 0.524 114 F N 1.045 121.000 119.950 0.009 0.000 2.484 114 F HA 0.107 4.634 4.527 0.000 0.000 0.360 114 F C 0.706 176.513 175.800 0.011 0.000 1.101 114 F CA -1.220 56.788 58.000 0.014 0.000 1.251 114 F CB 0.405 39.419 39.000 0.023 0.000 1.132 114 F HN -0.167 nan 8.300 nan 0.000 0.570 115 L N 4.683 125.995 121.223 0.148 0.000 2.559 115 L HA 0.322 4.662 4.340 0.000 0.000 0.274 115 L C -2.638 174.297 176.870 0.109 0.000 1.205 115 L CA -1.572 53.324 54.840 0.093 0.000 0.907 115 L CB -0.900 41.193 42.059 0.057 0.000 1.153 115 L HN 0.279 nan 8.230 nan 0.000 0.490 116 P HA 0.134 nan 4.420 nan 0.000 0.265 116 P C -0.842 176.481 177.300 0.038 0.000 1.187 116 P CA -0.033 63.103 63.100 0.059 0.000 0.766 116 P CB 0.835 32.562 31.700 0.044 0.000 0.820 117 V N 2.536 122.462 119.914 0.021 0.000 2.555 117 V HA 0.395 4.515 4.120 0.000 0.000 0.302 117 V C 1.248 177.333 176.094 -0.015 0.000 1.038 117 V CA -0.211 62.081 62.300 -0.012 0.000 0.887 117 V CB 1.139 32.928 31.823 -0.057 0.000 0.991 117 V HN 0.684 nan 8.190 nan 0.000 0.434 118 A N 3.357 126.165 122.820 -0.019 0.000 1.863 118 A HA -0.242 4.078 4.320 0.000 0.000 0.218 118 A C 1.394 178.974 177.584 -0.007 0.000 1.233 118 A CA 2.754 54.784 52.037 -0.012 0.000 0.655 118 A CB -0.665 18.325 19.000 -0.016 0.000 0.839 118 A HN 0.941 nan 8.150 nan 0.000 0.454 119 D N -1.655 118.729 120.400 -0.025 0.000 2.328 119 D HA 0.316 4.957 4.640 0.000 0.000 0.221 119 D C -0.157 176.158 176.300 0.026 0.000 1.072 119 D CA 0.106 54.105 54.000 -0.002 0.000 0.850 119 D CB 0.305 41.099 40.800 -0.010 0.000 0.922 119 D HN 0.185 nan 8.370 nan 0.000 0.516 120 V N 0.773 120.687 119.914 -0.000 0.000 2.581 120 V HA 0.358 4.478 4.120 0.000 0.000 0.303 120 V C -0.101 176.053 176.094 0.101 0.000 1.041 120 V CA -0.946 61.401 62.300 0.078 0.000 0.907 120 V CB 2.403 34.174 31.823 -0.086 0.000 0.994 120 V HN 0.031 nan 8.190 nan 0.000 0.442 121 E N 3.745 124.036 120.200 0.151 0.000 2.266 121 E HA 0.544 4.894 4.350 0.000 0.000 0.268 121 E C -1.708 174.951 176.600 0.097 0.000 0.879 121 E CA -0.748 55.713 56.400 0.100 0.000 0.762 121 E CB 2.218 31.967 29.700 0.081 0.000 1.199 121 E HN 0.645 nan 8.360 nan 0.000 0.422 122 I N 5.115 125.725 120.570 0.068 0.000 2.328 122 I HA 0.136 4.306 4.170 0.000 0.000 0.287 122 I C 1.285 177.426 176.117 0.041 0.000 1.012 122 I CA -0.516 60.813 61.300 0.048 0.000 1.195 122 I CB 1.194 39.216 38.000 0.037 0.000 1.350 122 I HN 0.535 nan 8.210 nan 0.000 0.464 123 M N 3.264 122.885 119.600 0.034 0.000 2.558 123 M HA 0.040 4.520 4.480 0.000 0.000 0.255 123 M C 0.772 177.089 176.300 0.029 0.000 1.113 123 M CA 0.853 56.172 55.300 0.032 0.000 1.097 123 M CB -0.632 31.986 32.600 0.030 0.000 1.426 123 M HN 0.491 nan 8.290 nan 0.000 0.488 124 N N 0.994 119.709 118.700 0.024 0.000 2.908 124 N HA 0.168 4.908 4.740 0.000 0.000 0.316 124 N C -2.101 173.423 175.510 0.024 0.000 1.619 124 N CA -1.253 51.810 53.050 0.022 0.000 1.045 124 N CB 0.959 39.457 38.487 0.017 0.000 1.357 124 N HN 0.021 nan 8.380 nan 0.000 0.501 125 P HA -0.032 nan 4.420 nan 0.000 0.213 125 P C 0.347 177.649 177.300 0.003 0.000 1.170 125 P CA 1.292 64.409 63.100 0.028 0.000 0.893 125 P CB 0.330 32.046 31.700 0.027 0.000 0.784 126 D N -1.233 119.158 120.400 -0.014 0.000 2.392 126 D HA -0.019 4.621 4.640 0.000 0.000 0.228 126 D C 0.532 176.772 176.300 -0.099 0.000 1.003 126 D CA 0.071 54.034 54.000 -0.062 0.000 0.917 126 D CB -0.552 40.230 40.800 -0.030 0.000 0.890 126 D HN 0.014 nan 8.370 nan 0.000 0.532 127 L N 1.464 122.666 121.223 -0.034 0.000 2.543 127 L HA -0.036 4.304 4.340 0.000 0.000 0.285 127 L C -0.001 176.841 176.870 -0.047 0.000 1.236 127 L CA 0.568 55.408 54.840 0.000 0.000 0.871 127 L CB 0.324 42.404 42.059 0.034 0.000 1.121 127 L HN 0.169 nan 8.230 nan 0.000 0.501 128 H N 5.989 125.089 119.070 0.049 0.000 2.705 128 H HA 0.209 4.765 4.556 0.000 0.000 0.291 128 H C 0.734 176.097 175.328 0.058 0.000 1.085 128 H CA -0.384 55.693 56.048 0.049 0.000 1.357 128 H CB 1.239 31.021 29.762 0.034 0.000 1.419 128 H HN 0.553 nan 8.280 nan 0.000 0.462 129 I N 1.428 122.098 120.570 0.166 0.000 2.364 129 I HA 0.100 4.270 4.170 0.000 0.000 0.241 129 I C 1.184 177.381 176.117 0.133 0.000 1.082 129 I CA 0.714 62.103 61.300 0.147 0.000 1.401 129 I CB -0.296 37.793 38.000 0.148 0.000 1.126 129 I HN 0.479 nan 8.210 nan 0.000 0.429 130 A N 0.083 122.984 122.820 0.135 0.000 2.599 130 A HA 0.575 4.895 4.320 0.000 0.000 0.290 130 A C -0.577 177.065 177.584 0.097 0.000 1.101 130 A CA -0.159 51.935 52.037 0.095 0.000 0.674 130 A CB 1.022 20.056 19.000 0.056 0.000 1.277 130 A HN 0.192 nan 8.150 nan 0.000 0.419 131 T N -0.588 113.997 114.554 0.052 0.000 2.842 131 T HA 0.586 4.936 4.350 0.000 0.000 0.308 131 T C -0.902 173.809 174.700 0.018 0.000 1.041 131 T CA -0.349 61.773 62.100 0.036 0.000 0.964 131 T CB 0.417 69.289 68.868 0.008 0.000 0.972 131 T HN 0.758 nan 8.240 nan 0.000 0.460 132 L N 3.139 124.372 121.223 0.016 0.000 2.289 132 L HA 0.552 4.892 4.340 0.000 0.000 0.285 132 L C 1.049 177.919 176.870 0.001 0.000 1.049 132 L CA -0.204 54.638 54.840 0.004 0.000 0.804 132 L CB 1.486 43.544 42.059 -0.003 0.000 1.195 132 L HN 0.869 nan 8.230 nan 0.000 0.428 133 E N 3.198 123.396 120.200 -0.003 0.000 2.025 133 E HA 0.139 4.489 4.350 0.000 0.000 0.198 133 E C -0.581 176.016 176.600 -0.006 0.000 0.955 133 E CA 1.031 57.428 56.400 -0.004 0.000 0.862 133 E CB 0.345 30.041 29.700 -0.006 0.000 0.837 133 E HN 0.549 nan 8.360 nan 0.000 0.488 134 E N -1.717 118.478 120.200 -0.008 0.000 2.366 134 E HA 0.387 4.737 4.350 0.000 0.000 0.278 134 E C -0.314 176.280 176.600 -0.011 0.000 0.923 134 E CA -0.202 56.193 56.400 -0.009 0.000 0.761 134 E CB 1.584 31.279 29.700 -0.008 0.000 1.231 134 E HN 0.587 nan 8.360 nan 0.000 0.443 135 G N 1.663 110.456 108.800 -0.012 0.000 2.258 135 G HA2 -0.270 3.691 3.960 0.000 0.000 0.274 135 G HA3 -0.270 3.691 3.960 0.000 0.000 0.274 135 G C 0.516 175.406 174.900 -0.017 0.000 1.021 135 G CA 0.403 45.495 45.100 -0.014 0.000 0.798 135 G HN 0.605 nan 8.290 nan 0.000 0.507 136 G N -0.417 108.373 108.800 -0.017 0.000 2.356 136 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 136 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 136 G C 0.053 174.937 174.900 -0.026 0.000 1.107 136 G CA -0.433 44.656 45.100 -0.019 0.000 0.960 136 G HN 0.517 nan 8.290 nan 0.000 0.418 137 R N 3.328 123.810 120.500 -0.030 0.000 2.275 137 R HA 0.454 4.794 4.340 0.000 0.000 0.326 137 R C -0.552 175.719 176.300 -0.048 0.000 0.973 137 R CA -0.649 55.427 56.100 -0.040 0.000 0.854 137 R CB 0.665 30.942 30.300 -0.039 0.000 1.156 137 R HN 0.538 nan 8.270 nan 0.000 0.487 138 L N 2.426 123.615 121.223 -0.056 0.000 2.406 138 L HA 0.635 4.975 4.340 0.000 0.000 0.270 138 L C -1.690 175.126 176.870 -0.089 0.000 0.982 138 L CA -0.919 53.881 54.840 -0.066 0.000 0.843 138 L CB 1.802 43.830 42.059 -0.052 0.000 1.225 138 L HN 0.450 nan 8.230 nan 0.000 0.412 139 N N 6.711 125.353 118.700 -0.098 0.000 2.483 139 N HA 0.706 5.446 4.740 0.000 0.000 0.267 139 N C -0.950 174.492 175.510 -0.113 0.000 0.998 139 N CA -0.457 52.529 53.050 -0.106 0.000 0.918 139 N CB 1.394 39.824 38.487 -0.096 0.000 1.215 139 N HN 0.806 nan 8.380 nan 0.000 0.500 140 M N 0.761 120.313 119.600 -0.080 0.000 2.618 140 M HA 0.547 5.027 4.480 0.000 0.000 0.281 140 M C -1.299 175.055 176.300 0.091 0.000 1.267 140 M CA -0.685 54.606 55.300 -0.014 0.000 0.845 140 M CB 1.570 34.188 32.600 0.029 0.000 1.732 140 M HN 0.417 nan 8.290 nan 0.000 0.461 141 E N 1.459 121.762 120.200 0.171 0.000 2.235 141 E HA 0.583 4.933 4.350 0.000 0.000 0.252 141 E C -0.770 175.969 176.600 0.232 0.000 0.886 141 E CA -1.063 55.472 56.400 0.225 0.000 0.767 141 E CB 1.899 31.734 29.700 0.225 0.000 1.205 141 E HN 0.594 nan 8.360 nan 0.000 0.421 142 V N 0.960 121.022 119.914 0.247 0.000 2.347 142 V HA 0.467 4.587 4.120 0.000 0.000 0.280 142 V C 0.305 176.453 176.094 0.089 0.000 1.021 142 V CA -0.986 61.408 62.300 0.157 0.000 0.847 142 V CB 1.233 33.130 31.823 0.123 0.000 0.990 142 V HN 0.765 nan 8.190 nan 0.000 0.444 143 R N 3.609 124.159 120.500 0.083 0.000 2.738 143 R HA 0.645 4.985 4.340 0.000 0.000 0.268 143 R C -1.189 175.154 176.300 0.071 0.000 1.062 143 R CA -0.156 55.984 56.100 0.067 0.000 1.158 143 R CB 1.325 31.660 30.300 0.058 0.000 1.046 143 R HN 0.734 nan 8.270 nan 0.000 0.493 144 V N 2.642 122.629 119.914 0.122 0.000 2.851 144 V HA 0.343 4.463 4.120 0.000 0.000 0.307 144 V C -1.287 175.002 176.094 0.326 0.000 1.129 144 V CA -0.892 61.546 62.300 0.230 0.000 0.932 144 V CB 2.233 34.287 31.823 0.384 0.000 1.024 144 V HN 0.904 nan 8.190 nan 0.000 0.426 145 D N 1.280 121.878 120.400 0.329 0.000 2.592 145 D HA 0.695 5.335 4.640 0.000 0.000 0.263 145 D C -0.665 175.728 176.300 0.155 0.000 1.132 145 D CA -0.916 53.260 54.000 0.293 0.000 0.996 145 D CB 1.595 42.547 40.800 0.253 0.000 1.442 145 D HN 0.692 nan 8.370 nan 0.000 0.486 146 R N -0.158 120.286 120.500 -0.095 0.000 2.310 146 R HA 0.828 5.168 4.340 0.000 0.000 0.324 146 R C -0.211 175.640 176.300 -0.749 0.000 0.955 146 R CA -0.794 55.078 56.100 -0.380 0.000 0.830 146 R CB 1.446 31.630 30.300 -0.194 0.000 1.154 146 R HN 0.449 nan 8.270 nan 0.000 0.458 147 G N 1.253 109.135 108.800 -1.529 0.000 2.911 147 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 147 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 147 G C -1.223 173.170 174.900 -0.844 0.000 1.283 147 G CA -0.412 43.835 45.100 -1.421 0.000 0.805 147 G HN 0.602 nan 8.290 nan 0.000 0.548 148 V N -2.543 117.174 119.914 -0.329 0.000 2.841 148 V HA 0.916 5.036 4.120 0.000 0.000 0.310 148 V C 0.782 176.995 176.094 0.199 0.000 1.090 148 V CA 0.227 62.523 62.300 -0.007 0.000 0.930 148 V CB 0.689 32.500 31.823 -0.020 0.000 1.014 148 V HN 2.668 nan 8.190 nan 0.000 0.425 149 G N 2.228 111.165 108.800 0.228 0.000 2.562 149 G HA2 -0.213 3.747 3.960 0.000 0.000 0.250 149 G HA3 -0.213 3.747 3.960 0.000 0.000 0.250 149 G C -1.014 174.080 174.900 0.323 0.000 1.269 149 G CA 0.582 45.825 45.100 0.239 0.000 0.919 149 G HN 2.098 nan 8.290 nan 0.000 0.574 150 Y N 0.033 120.399 120.300 0.110 0.000 2.335 150 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 150 Y C -0.016 175.925 175.900 0.069 0.000 0.977 150 Y CA -0.922 57.212 58.100 0.057 0.000 1.114 150 Y CB 1.874 40.351 38.460 0.028 0.000 1.182 150 Y HN 0.655 nan 8.280 nan 0.000 0.463 151 V N 8.831 128.456 119.914 -0.481 0.000 2.380 151 V HA 0.349 4.469 4.120 0.000 0.000 0.286 151 V C -2.404 173.353 176.094 -0.562 0.000 1.015 151 V CA -2.133 59.950 62.300 -0.362 0.000 0.834 151 V CB 1.282 33.079 31.823 -0.045 0.000 1.009 151 V HN 0.726 nan 8.190 nan 0.000 0.428 152 P HA 0.058 nan 4.420 nan 0.000 0.265 152 P C 0.912 178.083 177.300 -0.214 0.000 1.187 152 P CA 0.264 63.125 63.100 -0.399 0.000 0.766 152 P CB 0.873 32.447 31.700 -0.210 0.000 0.820 153 A N 3.170 125.884 122.820 -0.177 0.000 2.076 153 A HA -0.242 4.078 4.320 0.000 0.000 0.220 153 A C 2.054 179.398 177.584 -0.400 0.000 1.160 153 A CA 1.613 53.503 52.037 -0.245 0.000 0.653 153 A CB -0.961 17.961 19.000 -0.129 0.000 0.801 153 A HN 0.648 nan 8.150 nan 0.000 0.455 154 E N -0.327 119.732 120.200 -0.235 0.000 2.107 154 E HA -0.140 4.210 4.350 0.000 0.000 0.191 154 E C 1.932 178.423 176.600 -0.183 0.000 0.982 154 E CA 0.954 57.238 56.400 -0.194 0.000 0.809 154 E CB -0.059 29.570 29.700 -0.119 0.000 0.756 154 E HN 0.625 nan 8.360 nan 0.000 0.459 155 K N -0.410 119.902 120.400 -0.147 0.000 2.026 155 K HA -0.210 4.110 4.320 0.000 0.000 0.208 155 K C 2.221 178.797 176.600 -0.040 0.000 1.048 155 K CA 1.964 58.205 56.287 -0.076 0.000 0.929 155 K CB -0.207 32.266 32.500 -0.045 0.000 0.713 155 K HN 0.354 nan 8.250 nan 0.000 0.439 156 H N -1.600 117.443 119.070 -0.044 0.000 2.370 156 H HA 0.171 4.727 4.556 0.000 0.000 0.304 156 H C 0.767 176.084 175.328 -0.017 0.000 1.055 156 H CA 0.779 56.815 56.048 -0.019 0.000 1.373 156 H CB -0.520 29.238 29.762 -0.007 0.000 1.423 156 H HN 0.156 nan 8.280 nan 0.000 0.533 157 G N 2.380 110.822 108.800 -0.597 0.000 2.381 157 G HA2 -0.225 3.735 3.960 0.000 0.000 0.281 157 G HA3 -0.225 3.735 3.960 0.000 0.000 0.281 157 G C -0.319 174.621 174.900 0.067 0.000 0.984 157 G CA 0.285 45.227 45.100 -0.264 0.000 1.339 157 G HN 0.413 nan 8.290 nan 0.000 0.485 158 I N 1.633 122.391 120.570 0.313 0.000 2.575 158 I HA 0.264 4.434 4.170 0.000 0.000 0.285 158 I C 0.873 177.052 176.117 0.102 0.000 1.085 158 I CA 0.012 61.467 61.300 0.258 0.000 1.403 158 I CB 1.323 39.465 38.000 0.238 0.000 1.409 158 I HN 0.520 nan 8.210 nan 0.000 0.557 159 K N 4.745 125.177 120.400 0.054 0.000 2.842 159 K HA 0.329 4.649 4.320 0.000 0.000 0.176 159 K C -0.621 175.967 176.600 -0.019 0.000 1.080 159 K CA -0.528 55.763 56.287 0.006 0.000 0.954 159 K CB 0.948 33.448 32.500 0.001 0.000 1.203 159 K HN 0.301 nan 8.250 nan 0.000 0.611 160 D N 1.236 121.615 120.400 -0.035 0.000 2.146 160 D HA -0.004 4.637 4.640 0.000 0.000 0.209 160 D C -0.035 176.185 176.300 -0.132 0.000 0.973 160 D CA 0.981 54.947 54.000 -0.057 0.000 0.860 160 D CB 0.291 41.072 40.800 -0.032 0.000 1.015 160 D HN 0.223 nan 8.370 nan 0.000 0.465 161 R N -0.040 120.308 120.500 -0.253 0.000 2.599 161 R HA 0.276 4.616 4.340 0.000 0.000 0.295 161 R C 0.647 176.742 176.300 -0.341 0.000 0.963 161 R CA -0.582 55.255 56.100 -0.438 0.000 0.883 161 R CB 1.612 31.260 30.300 -1.087 0.000 1.171 161 R HN -0.117 nan 8.270 nan 0.000 0.450 162 I N 2.185 122.622 120.570 -0.222 0.000 2.315 162 I HA -0.228 3.942 4.170 0.000 0.000 0.251 162 I C 0.326 176.405 176.117 -0.062 0.000 1.125 162 I CA 1.907 63.144 61.300 -0.104 0.000 1.392 162 I CB -0.122 37.847 38.000 -0.051 0.000 1.065 162 I HN 0.690 nan 8.210 nan 0.000 0.424 163 N N 0.587 119.236 118.700 -0.085 0.000 2.398 163 N HA 0.279 5.019 4.740 0.000 0.000 0.188 163 N C 0.511 176.133 175.510 0.186 0.000 1.122 163 N CA 0.406 53.529 53.050 0.121 0.000 0.866 163 N CB 0.005 38.701 38.487 0.349 0.000 0.970 163 N HN 0.436 nan 8.380 nan 0.000 0.462 164 A N 1.126 123.954 122.820 0.013 0.000 2.386 164 A HA 0.478 4.798 4.320 0.000 0.000 0.246 164 A C 0.115 177.767 177.584 0.114 0.000 1.089 164 A CA -0.238 51.869 52.037 0.117 0.000 0.790 164 A CB 0.012 19.002 19.000 -0.017 0.000 1.042 164 A HN 0.344 nan 8.150 nan 0.000 0.497 165 I N -1.364 119.286 120.570 0.132 0.000 2.478 165 I HA 0.543 4.713 4.170 0.000 0.000 0.287 165 I C -2.873 173.297 176.117 0.090 0.000 1.042 165 I CA -2.607 58.749 61.300 0.094 0.000 1.067 165 I CB 2.138 40.198 38.000 0.100 0.000 1.233 165 I HN 0.262 nan 8.210 nan 0.000 0.431 166 P HA 0.288 nan 4.420 nan 0.000 0.272 166 P C -0.597 176.758 177.300 0.092 0.000 1.230 166 P CA -0.235 62.933 63.100 0.114 0.000 0.788 166 P CB 1.189 32.843 31.700 -0.076 0.000 0.949 167 V N 0.677 120.692 119.914 0.169 0.000 3.001 167 V HA 0.313 4.433 4.120 0.000 0.000 0.314 167 V C -0.126 176.015 176.094 0.080 0.000 1.099 167 V CA -0.833 61.519 62.300 0.086 0.000 0.989 167 V CB 1.934 33.789 31.823 0.053 0.000 1.040 167 V HN 0.456 nan 8.190 nan 0.000 0.434 168 D N 1.967 122.374 120.400 0.011 0.000 2.382 168 D HA 0.402 5.042 4.640 0.000 0.000 0.245 168 D C 0.069 176.289 176.300 -0.134 0.000 1.120 168 D CA 0.143 54.106 54.000 -0.061 0.000 0.890 168 D CB 1.666 42.493 40.800 0.045 0.000 1.201 168 D HN 0.757 nan 8.370 nan 0.000 0.433 169 A N 1.703 124.334 122.820 -0.315 0.000 2.316 169 A HA 0.368 4.688 4.320 0.000 0.000 0.311 169 A C 0.308 177.688 177.584 -0.340 0.000 1.339 169 A CA -0.771 50.935 52.037 -0.551 0.000 0.960 169 A CB 0.110 18.650 19.000 -0.768 0.000 1.152 169 A HN 0.392 nan 8.150 nan 0.000 0.547 170 V N 0.680 120.423 119.914 -0.284 0.000 2.154 170 V HA 0.394 4.515 4.120 0.000 0.000 0.265 170 V C -0.540 175.517 176.094 -0.061 0.000 1.293 170 V CA -0.353 61.921 62.300 -0.044 0.000 1.205 170 V CB -1.048 30.774 31.823 -0.001 0.000 1.306 170 V HN 0.551 nan 8.190 nan 0.000 0.479 171 F N 2.364 122.358 119.950 0.074 0.000 2.727 171 F HA 0.540 5.067 4.527 0.000 0.000 0.349 171 F C 1.077 176.887 175.800 0.017 0.000 1.172 171 F CA 0.055 58.069 58.000 0.023 0.000 1.355 171 F CB -0.436 38.572 39.000 0.014 0.000 1.546 171 F HN 0.606 nan 8.300 nan 0.000 0.596 172 S N -0.013 115.800 115.700 0.188 0.000 2.562 172 S HA 0.426 4.897 4.470 0.000 0.000 0.274 172 S C -2.205 172.449 174.600 0.090 0.000 1.160 172 S CA -1.009 57.267 58.200 0.127 0.000 0.933 172 S CB 1.688 64.961 63.200 0.122 0.000 1.100 172 S HN -0.055 nan 8.310 nan 0.000 0.468 173 P HA 0.081 nan 4.420 nan 0.000 0.225 173 P C -0.040 177.316 177.300 0.093 0.000 1.156 173 P CA 0.367 63.507 63.100 0.067 0.000 0.787 173 P CB 0.184 31.914 31.700 0.049 0.000 0.802 174 V N 1.562 121.537 119.914 0.102 0.000 2.470 174 V HA 0.042 4.163 4.120 0.000 0.000 0.276 174 V C 1.627 177.800 176.094 0.130 0.000 1.040 174 V CA 0.198 62.576 62.300 0.131 0.000 1.008 174 V CB 0.895 32.793 31.823 0.125 0.000 0.990 174 V HN 0.019 nan 8.190 nan 0.000 0.477 175 R N 4.028 124.627 120.500 0.166 0.000 2.052 175 R HA 0.161 4.501 4.340 0.000 0.000 0.224 175 R C 0.656 177.024 176.300 0.113 0.000 1.149 175 R CA 0.940 57.113 56.100 0.123 0.000 0.962 175 R CB -0.016 30.359 30.300 0.125 0.000 0.856 175 R HN 0.827 nan 8.270 nan 0.000 0.433 176 R N -0.751 119.871 120.500 0.203 0.000 2.707 176 R HA 0.526 4.866 4.340 0.000 0.000 0.272 176 R C -0.806 175.668 176.300 0.290 0.000 1.011 176 R CA -0.851 55.358 56.100 0.183 0.000 0.893 176 R CB 1.662 32.011 30.300 0.083 0.000 1.233 176 R HN -0.101 nan 8.270 nan 0.000 0.464 177 V N -1.462 118.583 119.914 0.218 0.000 2.815 177 V HA 1.030 5.150 4.120 0.000 0.000 0.314 177 V C -0.423 175.792 176.094 0.202 0.000 1.064 177 V CA -0.631 61.812 62.300 0.238 0.000 0.952 177 V CB 1.539 33.488 31.823 0.210 0.000 1.020 177 V HN 1.156 nan 8.190 nan 0.000 0.439 178 A N 3.547 126.501 122.820 0.223 0.000 2.512 178 A HA 0.835 5.155 4.320 0.000 0.000 0.294 178 A C -1.206 176.492 177.584 0.189 0.000 1.054 178 A CA -0.463 51.648 52.037 0.122 0.000 0.756 178 A CB 1.290 20.396 19.000 0.177 0.000 1.293 178 A HN 1.993 nan 8.150 nan 0.000 0.395 179 F N 0.025 120.039 119.950 0.106 0.000 2.565 179 F HA 0.837 5.364 4.527 0.000 0.000 0.313 179 F C -0.468 175.378 175.800 0.077 0.000 1.091 179 F CA -0.913 57.142 58.000 0.092 0.000 0.915 179 F CB 1.520 40.574 39.000 0.089 0.000 1.208 179 F HN 0.539 nan 8.300 nan 0.000 0.453 180 Q N 2.131 122.131 119.800 0.334 0.000 2.365 180 Q HA 0.736 5.076 4.340 0.000 0.000 0.269 180 Q C -1.398 174.746 176.000 0.239 0.000 1.061 180 Q CA -1.370 54.571 55.803 0.230 0.000 0.816 180 Q CB 3.202 32.018 28.738 0.129 0.000 1.325 180 Q HN 0.643 nan 8.270 nan 0.000 0.446 181 V N 1.288 121.326 119.914 0.207 0.000 2.266 181 V HA 0.206 4.326 4.120 0.000 0.000 0.266 181 V C -0.418 175.740 176.094 0.107 0.000 1.036 181 V CA -0.744 61.650 62.300 0.157 0.000 0.828 181 V CB 0.095 32.020 31.823 0.169 0.000 1.081 181 V HN 0.787 nan 8.190 nan 0.000 0.449 182 E N 1.004 121.256 120.200 0.086 0.000 2.242 182 E HA 0.537 4.887 4.350 0.000 0.000 0.275 182 E C -1.055 175.576 176.600 0.051 0.000 1.002 182 E CA -0.963 55.474 56.400 0.063 0.000 0.841 182 E CB 1.329 31.061 29.700 0.053 0.000 1.109 182 E HN 0.394 nan 8.360 nan 0.000 0.394 183 D N 1.173 121.598 120.400 0.042 0.000 2.423 183 D HA 0.138 4.778 4.640 0.000 0.000 0.238 183 D C -0.535 175.780 176.300 0.026 0.000 1.142 183 D CA 0.539 54.559 54.000 0.032 0.000 0.884 183 D CB 1.264 42.080 40.800 0.027 0.000 1.199 183 D HN 0.442 nan 8.370 nan 0.000 0.438 184 T N 0.874 115.440 114.554 0.020 0.000 2.912 184 T HA 0.406 4.756 4.350 0.000 0.000 0.299 184 T C -1.046 173.659 174.700 0.009 0.000 1.052 184 T CA -0.907 61.202 62.100 0.015 0.000 0.996 184 T CB 1.042 69.920 68.868 0.015 0.000 1.070 184 T HN 0.247 nan 8.240 nan 0.000 0.465 185 R N 4.463 124.967 120.500 0.006 0.000 2.265 185 R HA 0.509 4.849 4.340 0.000 0.000 0.328 185 R C -1.218 175.082 176.300 0.000 0.000 0.969 185 R CA -0.643 55.459 56.100 0.003 0.000 0.832 185 R CB 0.826 31.129 30.300 0.004 0.000 1.139 185 R HN 0.666 nan 8.270 nan 0.000 0.457 186 L N 6.175 127.396 121.223 -0.003 0.000 2.324 186 L HA 0.334 4.674 4.340 0.000 0.000 0.274 186 L C 0.928 177.795 176.870 -0.006 0.000 1.012 186 L CA 0.247 55.084 54.840 -0.005 0.000 0.859 186 L CB 1.121 43.175 42.059 -0.008 0.000 1.224 186 L HN 0.983 nan 8.230 nan 0.000 0.429 187 G N 3.041 111.838 108.800 -0.004 0.000 2.805 187 G HA2 -0.505 3.455 3.960 0.000 0.000 0.360 187 G HA3 -0.505 3.455 3.960 0.000 0.000 0.360 187 G C 0.739 175.636 174.900 -0.005 0.000 1.164 187 G CA 1.302 46.399 45.100 -0.004 0.000 0.954 187 G HN 0.716 nan 8.290 nan 0.000 0.597 188 Q N 0.996 120.792 119.800 -0.007 0.000 1.891 188 Q HA -0.096 4.244 4.340 0.000 0.000 0.214 188 Q C 1.713 177.709 176.000 -0.007 0.000 0.995 188 Q CA 1.934 57.733 55.803 -0.007 0.000 0.866 188 Q CB -0.107 28.625 28.738 -0.009 0.000 0.931 188 Q HN 0.774 nan 8.270 nan 0.000 0.422 189 R N -0.154 120.340 120.500 -0.010 0.000 2.404 189 R HA 0.251 4.591 4.340 0.000 0.000 0.291 189 R C 0.391 176.686 176.300 -0.008 0.000 1.025 189 R CA 0.119 56.213 56.100 -0.010 0.000 0.991 189 R CB 1.238 31.528 30.300 -0.016 0.000 1.053 189 R HN 0.054 nan 8.270 nan 0.000 0.479 190 T N 0.183 114.734 114.554 -0.004 0.000 2.939 190 T HA -0.102 4.248 4.350 0.000 0.000 0.254 190 T C 0.232 174.932 174.700 0.001 0.000 1.041 190 T CA 0.795 62.895 62.100 -0.000 0.000 1.142 190 T CB -0.222 68.648 68.868 0.003 0.000 0.874 190 T HN 0.786 nan 8.240 nan 0.000 0.452 191 D N 2.595 122.995 120.400 -0.000 0.000 2.402 191 D HA 0.122 4.762 4.640 0.000 0.000 0.268 191 D C -0.445 175.852 176.300 -0.006 0.000 1.294 191 D CA 0.378 54.380 54.000 0.002 0.000 0.945 191 D CB 0.274 41.075 40.800 0.002 0.000 1.112 191 D HN 0.290 nan 8.370 nan 0.000 0.517 192 L N 1.820 123.044 121.223 0.002 0.000 2.472 192 L HA 0.257 4.597 4.340 0.000 0.000 0.260 192 L C -0.892 175.988 176.870 0.016 0.000 0.963 192 L CA -0.960 53.878 54.840 -0.003 0.000 0.829 192 L CB 2.431 44.486 42.059 -0.005 0.000 1.348 192 L HN 0.123 nan 8.230 nan 0.000 0.408 193 D N 2.231 122.642 120.400 0.019 0.000 2.198 193 D HA 0.339 4.979 4.640 0.000 0.000 0.245 193 D C -0.607 175.722 176.300 0.048 0.000 1.079 193 D CA -0.261 53.768 54.000 0.049 0.000 0.854 193 D CB 1.620 42.467 40.800 0.078 0.000 1.148 193 D HN 0.177 nan 8.370 nan 0.000 0.456 194 K N 3.354 123.789 120.400 0.058 0.000 2.507 194 K HA 0.362 4.682 4.320 0.000 0.000 0.253 194 K C -1.524 175.122 176.600 0.078 0.000 0.969 194 K CA -0.814 55.508 56.287 0.059 0.000 0.908 194 K CB 0.762 33.290 32.500 0.047 0.000 1.127 194 K HN 0.283 nan 8.250 nan 0.000 0.437 195 L N 4.237 125.510 121.223 0.083 0.000 2.264 195 L HA 0.409 4.749 4.340 0.000 0.000 0.289 195 L C -0.735 176.200 176.870 0.108 0.000 1.044 195 L CA 0.288 55.185 54.840 0.095 0.000 0.807 195 L CB 1.515 43.614 42.059 0.066 0.000 1.192 195 L HN 0.695 nan 8.230 nan 0.000 0.425 196 T N 4.525 119.158 114.554 0.130 0.000 2.881 196 T HA 0.578 4.928 4.350 0.000 0.000 0.291 196 T C -1.267 173.540 174.700 0.178 0.000 0.990 196 T CA -0.616 61.555 62.100 0.118 0.000 0.976 196 T CB 0.917 69.822 68.868 0.062 0.000 0.970 196 T HN 0.543 nan 8.240 nan 0.000 0.438 197 L N 4.145 125.490 121.223 0.204 0.000 2.333 197 L HA 0.673 5.013 4.340 0.000 0.000 0.280 197 L C -0.304 176.669 176.870 0.171 0.000 1.004 197 L CA -0.552 54.445 54.840 0.261 0.000 0.820 197 L CB 1.511 43.758 42.059 0.314 0.000 1.247 197 L HN 0.711 nan 8.230 nan 0.000 0.416 198 R N 6.015 126.584 120.500 0.115 0.000 2.229 198 R HA 0.629 4.969 4.340 0.000 0.000 0.328 198 R C -1.052 175.294 176.300 0.076 0.000 1.009 198 R CA -0.385 55.686 56.100 -0.048 0.000 0.864 198 R CB 0.977 31.311 30.300 0.058 0.000 1.085 198 R HN 0.630 nan 8.270 nan 0.000 0.453 199 I N 2.276 122.816 120.570 -0.050 0.000 2.474 199 I HA 0.371 4.541 4.170 0.000 0.000 0.294 199 I C -0.311 175.820 176.117 0.024 0.000 1.005 199 I CA -0.749 60.630 61.300 0.132 0.000 1.113 199 I CB 1.780 39.937 38.000 0.261 0.000 1.289 199 I HN 0.344 nan 8.210 nan 0.000 0.436 200 W N 3.926 125.324 121.300 0.162 0.000 2.606 200 W HA 0.555 5.215 4.660 0.000 0.000 0.332 200 W C -0.657 175.929 176.519 0.111 0.000 1.052 200 W CA -0.296 57.142 57.345 0.154 0.000 1.223 200 W CB 2.531 32.065 29.460 0.124 0.000 1.383 200 W HN 0.358 nan 8.180 nan 0.000 0.524 201 T N 1.224 115.969 114.554 0.318 0.000 2.933 201 T HA 0.029 4.379 4.350 0.000 0.000 0.305 201 T C 0.655 175.461 174.700 0.175 0.000 1.092 201 T CA -0.566 61.656 62.100 0.204 0.000 1.008 201 T CB 1.864 70.817 68.868 0.142 0.000 1.102 201 T HN 0.396 nan 8.240 nan 0.000 0.469 202 D N 0.748 121.224 120.400 0.128 0.000 2.311 202 D HA 0.077 4.717 4.640 0.000 0.000 0.212 202 D C 1.602 177.952 176.300 0.084 0.000 0.972 202 D CA 1.429 55.488 54.000 0.097 0.000 0.887 202 D CB -0.208 40.633 40.800 0.068 0.000 0.915 202 D HN 0.985 nan 8.370 nan 0.000 0.497 203 G N -0.744 108.106 108.800 0.084 0.000 2.391 203 G HA2 -0.331 3.630 3.960 0.000 0.000 0.204 203 G HA3 -0.331 3.630 3.960 0.000 0.000 0.204 203 G C 1.171 176.103 174.900 0.052 0.000 1.012 203 G CA 0.699 45.840 45.100 0.068 0.000 0.651 203 G HN 0.433 nan 8.290 nan 0.000 0.494 204 S N -0.005 115.722 115.700 0.044 0.000 2.369 204 S HA 0.028 4.498 4.470 0.000 0.000 0.225 204 S C 1.609 176.227 174.600 0.031 0.000 1.043 204 S CA 3.291 61.508 58.200 0.029 0.000 1.074 204 S CB -0.591 62.618 63.200 0.015 0.000 0.962 204 S HN 1.891 nan 8.310 nan 0.000 0.433 205 V N -2.088 117.850 119.914 0.039 0.000 3.234 205 V HA 0.773 4.893 4.120 0.000 0.000 0.317 205 V C 0.190 176.317 176.094 0.056 0.000 1.147 205 V CA -0.502 61.822 62.300 0.040 0.000 1.037 205 V CB 1.095 32.938 31.823 0.033 0.000 1.148 205 V HN 0.251 nan 8.190 nan 0.000 0.455 206 T N -0.053 114.536 114.554 0.058 0.000 2.952 206 T HA 0.568 4.918 4.350 0.000 0.000 0.286 206 T C -2.003 172.761 174.700 0.106 0.000 1.024 206 T CA -1.551 60.594 62.100 0.074 0.000 1.029 206 T CB 1.677 70.584 68.868 0.066 0.000 1.094 206 T HN 0.702 nan 8.240 nan 0.000 0.515 207 P HA -0.097 nan 4.420 nan 0.000 0.215 207 P C 1.698 179.181 177.300 0.304 0.000 1.157 207 P CA 0.438 63.696 63.100 0.264 0.000 0.868 207 P CB 0.080 31.913 31.700 0.222 0.000 0.788 208 L N 0.271 121.691 121.223 0.329 0.000 1.971 208 L HA -0.221 4.119 4.340 0.000 0.000 0.215 208 L C 2.178 179.027 176.870 -0.034 0.000 1.072 208 L CA 2.177 57.057 54.840 0.067 0.000 0.758 208 L CB -1.720 40.423 42.059 0.140 0.000 0.889 208 L HN -0.005 nan 8.230 nan 0.000 0.433 209 E N -0.776 119.436 120.200 0.021 0.000 2.065 209 E HA -0.263 4.087 4.350 0.000 0.000 0.201 209 E C 2.169 178.759 176.600 -0.018 0.000 1.016 209 E CA 1.953 58.352 56.400 -0.001 0.000 0.818 209 E CB -0.221 29.490 29.700 0.017 0.000 0.749 209 E HN 0.596 nan 8.360 nan 0.000 0.453 210 A N 0.584 123.410 122.820 0.009 0.000 1.869 210 A HA -0.252 4.068 4.320 0.000 0.000 0.218 210 A C 2.180 179.745 177.584 -0.030 0.000 1.203 210 A CA 1.769 53.812 52.037 0.011 0.000 0.638 210 A CB -0.995 18.039 19.000 0.058 0.000 0.831 210 A HN 0.316 nan 8.150 nan 0.000 0.450 211 L N 0.717 121.893 121.223 -0.078 0.000 2.013 211 L HA -0.262 4.078 4.340 0.000 0.000 0.212 211 L C 2.058 178.839 176.870 -0.149 0.000 1.073 211 L CA 2.529 57.274 54.840 -0.159 0.000 0.753 211 L CB -0.987 40.825 42.059 -0.412 0.000 0.890 211 L HN 0.561 nan 8.230 nan 0.000 0.432 212 N N -1.603 117.011 118.700 -0.144 0.000 2.069 212 N HA -0.254 4.486 4.740 0.000 0.000 0.191 212 N C 1.780 177.235 175.510 -0.092 0.000 1.031 212 N CA 1.137 54.111 53.050 -0.126 0.000 0.852 212 N CB -0.140 38.287 38.487 -0.100 0.000 1.018 212 N HN 0.351 nan 8.380 nan 0.000 0.423 213 Q N 1.024 120.785 119.800 -0.065 0.000 2.061 213 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 213 Q C 2.121 178.090 176.000 -0.052 0.000 0.984 213 Q CA 1.728 57.502 55.803 -0.049 0.000 0.846 213 Q CB -0.678 28.041 28.738 -0.031 0.000 0.902 213 Q HN 0.393 nan 8.270 nan 0.000 0.421 214 A N 0.067 122.855 122.820 -0.053 0.000 1.859 214 A HA -0.232 4.088 4.320 0.000 0.000 0.217 214 A C 2.246 179.788 177.584 -0.070 0.000 1.198 214 A CA 2.707 54.713 52.037 -0.053 0.000 0.629 214 A CB -1.487 17.487 19.000 -0.043 0.000 0.830 214 A HN 0.407 nan 8.150 nan 0.000 0.446 215 V N -0.995 118.866 119.914 -0.088 0.000 2.380 215 V HA -0.296 3.824 4.120 0.000 0.000 0.251 215 V C 2.267 178.310 176.094 -0.084 0.000 1.063 215 V CA 2.968 65.210 62.300 -0.097 0.000 1.055 215 V CB -1.144 30.599 31.823 -0.134 0.000 0.657 215 V HN 0.680 nan 8.190 nan 0.000 0.455 216 E N 1.542 121.695 120.200 -0.078 0.000 2.051 216 E HA -0.194 4.156 4.350 0.000 0.000 0.192 216 E C 1.865 178.439 176.600 -0.042 0.000 0.991 216 E CA 2.323 58.684 56.400 -0.066 0.000 0.799 216 E CB -0.766 28.897 29.700 -0.061 0.000 0.748 216 E HN 0.689 nan 8.360 nan 0.000 0.449 217 I N 0.217 120.767 120.570 -0.034 0.000 2.335 217 I HA -0.226 3.944 4.170 0.000 0.000 0.251 217 I C 2.283 178.393 176.117 -0.011 0.000 1.129 217 I CA 0.678 61.977 61.300 -0.002 0.000 1.402 217 I CB -0.326 37.640 38.000 -0.055 0.000 1.069 217 I HN 0.196 nan 8.210 nan 0.000 0.424 218 L N 0.540 121.725 121.223 -0.064 0.000 2.005 218 L HA -0.144 4.196 4.340 0.000 0.000 0.207 218 L C 2.670 179.526 176.870 -0.023 0.000 1.072 218 L CA 1.694 56.499 54.840 -0.059 0.000 0.744 218 L CB -0.614 41.406 42.059 -0.066 0.000 0.895 218 L HN 0.082 nan 8.230 nan 0.000 0.433 219 R N -0.514 119.956 120.500 -0.050 0.000 2.094 219 R HA -0.269 4.071 4.340 0.000 0.000 0.239 219 R C 2.275 178.511 176.300 -0.106 0.000 1.137 219 R CA 2.118 58.172 56.100 -0.076 0.000 0.943 219 R CB -0.291 29.960 30.300 -0.081 0.000 0.850 219 R HN 0.390 nan 8.270 nan 0.000 0.433 220 E N -0.884 119.268 120.200 -0.080 0.000 2.118 220 E HA -0.223 4.128 4.350 0.000 0.000 0.195 220 E C 1.720 178.182 176.600 -0.230 0.000 0.992 220 E CA 1.746 58.053 56.400 -0.155 0.000 0.804 220 E CB -0.020 29.625 29.700 -0.092 0.000 0.741 220 E HN 0.456 nan 8.360 nan 0.000 0.458 221 H N -1.044 117.913 119.070 -0.188 0.000 2.436 221 H HA 0.059 4.615 4.556 0.000 0.000 0.294 221 H C 1.585 176.626 175.328 -0.479 0.000 1.048 221 H CA 1.040 57.008 56.048 -0.132 0.000 1.353 221 H CB 0.095 29.848 29.762 -0.016 0.000 1.414 221 H HN 0.132 nan 8.280 nan 0.000 0.536 222 L N 0.123 121.114 121.223 -0.387 0.000 2.362 222 L HA -0.102 4.238 4.340 0.000 0.000 0.219 222 L C 2.333 178.746 176.870 -0.762 0.000 1.134 222 L CA 1.518 55.932 54.840 -0.711 0.000 0.807 222 L CB -0.293 41.641 42.059 -0.208 0.000 0.927 222 L HN 0.436 nan 8.230 nan 0.000 0.447 223 T N -4.936 109.318 114.554 -0.499 0.000 3.014 223 T HA -0.160 4.190 4.350 0.000 0.000 0.263 223 T C 1.639 176.154 174.700 -0.310 0.000 1.078 223 T CA 0.429 62.322 62.100 -0.345 0.000 1.135 223 T CB -0.442 68.241 68.868 -0.309 0.000 0.895 223 T HN 0.135 nan 8.240 nan 0.000 0.480 224 Y N 1.236 121.261 120.300 -0.459 0.000 2.716 224 Y HA 0.236 4.787 4.550 0.000 0.000 0.302 224 Y C 0.976 176.859 175.900 -0.028 0.000 1.160 224 Y CA -0.774 57.165 58.100 -0.269 0.000 1.362 224 Y CB -1.046 37.240 38.460 -0.290 0.000 0.988 224 Y HN 0.433 nan 8.280 nan 0.000 0.546 225 F N -1.516 118.506 119.950 0.120 0.000 2.645 225 F HA 0.047 4.574 4.527 0.000 0.000 0.300 225 F C 1.951 177.777 175.800 0.044 0.000 1.115 225 F CA -0.050 57.991 58.000 0.068 0.000 1.355 225 F CB -0.121 38.907 39.000 0.047 0.000 1.026 225 F HN 0.018 nan 8.300 nan 0.000 0.536 226 S N 0.121 115.931 115.700 0.184 0.000 2.325 226 S HA -0.094 4.376 4.470 0.000 0.000 0.213 226 S C 0.636 175.288 174.600 0.087 0.000 1.031 226 S CA 0.386 58.648 58.200 0.103 0.000 0.984 226 S CB -0.675 62.553 63.200 0.047 0.000 0.939 226 S HN 0.342 nan 8.310 nan 0.000 0.438 227 N N 3.806 122.554 118.700 0.081 0.000 2.439 227 N HA 0.355 5.095 4.740 0.000 0.000 0.243 227 N C -2.687 172.855 175.510 0.053 0.000 1.088 227 N CA -1.108 51.976 53.050 0.057 0.000 0.940 227 N CB 0.715 39.230 38.487 0.047 0.000 1.180 227 N HN 0.365 nan 8.380 nan 0.000 0.505 228 P HA 0.100 nan 4.420 nan 0.000 0.271 228 P C -0.438 176.875 177.300 0.022 0.000 1.244 228 P CA 0.067 63.185 63.100 0.031 0.000 0.793 228 P CB 0.740 32.454 31.700 0.022 0.000 0.984 229 Q N 0.000 119.808 119.800 0.014 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 229 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481