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 1oo6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 D N 1.847 122.240 120.400 -0.011 0.000 2.232 2 D HA 0.321 4.960 4.640 -0.002 0.000 0.242 2 D C 0.506 176.799 176.300 -0.011 0.000 1.093 2 D CA -0.278 53.716 54.000 -0.010 0.000 0.845 2 D CB 1.747 42.542 40.800 -0.007 0.000 1.124 2 D HN 0.695 nan 8.370 nan 0.000 0.467 3 I N 5.080 125.643 120.570 -0.011 0.000 2.361 3 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 3 I C 1.871 177.982 176.117 -0.010 0.000 1.133 3 I CA 0.909 62.202 61.300 -0.013 0.000 1.413 3 I CB 0.039 38.032 38.000 -0.012 0.000 1.073 3 I HN 0.500 nan 8.210 nan 0.000 0.424 4 I N -0.403 120.164 120.570 -0.006 0.000 2.394 4 I HA -0.180 3.989 4.170 -0.002 0.000 0.251 4 I C 2.494 178.608 176.117 -0.005 0.000 1.136 4 I CA 1.020 62.318 61.300 -0.004 0.000 1.425 4 I CB -1.630 36.368 38.000 -0.002 0.000 1.079 4 I HN 0.157 nan 8.210 nan 0.000 0.425 5 S N 0.879 116.575 115.700 -0.006 0.000 2.368 5 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 5 S C 2.219 176.815 174.600 -0.007 0.000 1.029 5 S CA 1.472 59.668 58.200 -0.007 0.000 0.988 5 S CB -0.399 62.797 63.200 -0.007 0.000 0.838 5 S HN 0.480 nan 8.310 nan 0.000 0.462 6 V N 1.311 121.220 119.914 -0.009 0.000 2.427 6 V HA -0.014 4.105 4.120 -0.002 0.000 0.248 6 V C 2.195 178.283 176.094 -0.009 0.000 1.051 6 V CA 1.714 64.008 62.300 -0.011 0.000 1.048 6 V CB -1.159 30.652 31.823 -0.020 0.000 0.666 6 V HN 0.393 nan 8.190 nan 0.000 0.456 7 A N 0.552 123.367 122.820 -0.008 0.000 1.902 7 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 7 A C 2.193 179.778 177.584 0.001 0.000 1.181 7 A CA 2.209 54.243 52.037 -0.004 0.000 0.623 7 A CB -0.682 18.316 19.000 -0.003 0.000 0.818 7 A HN 0.642 nan 8.150 nan 0.000 0.443 8 L N -1.480 119.743 121.223 -0.000 0.000 2.341 8 L HA -0.016 4.323 4.340 -0.002 0.000 0.214 8 L C 2.261 179.130 176.870 -0.001 0.000 1.115 8 L CA 0.990 55.830 54.840 0.000 0.000 0.820 8 L CB -0.165 41.892 42.059 -0.002 0.000 0.944 8 L HN 0.280 nan 8.230 nan 0.000 0.452 9 K N 0.299 120.699 120.400 -0.001 0.000 2.334 9 K HA 0.059 4.378 4.320 -0.002 0.000 0.195 9 K C 0.741 177.353 176.600 0.019 0.000 1.045 9 K CA -0.205 56.079 56.287 -0.005 0.000 1.004 9 K CB 0.336 32.830 32.500 -0.009 0.000 0.837 9 K HN 0.304 nan 8.250 nan 0.000 0.510 10 R N 1.651 122.170 120.500 0.032 0.000 2.774 10 R HA 0.066 4.405 4.340 -0.002 0.000 0.269 10 R C 0.027 176.402 176.300 0.125 0.000 1.068 10 R CA -0.035 56.102 56.100 0.063 0.000 1.180 10 R CB 0.220 30.525 30.300 0.008 0.000 1.077 10 R HN 0.064 nan 8.270 nan 0.000 0.513 11 H N -1.812 117.222 119.070 -0.061 0.000 2.967 11 H HA 0.267 4.822 4.556 -0.001 0.000 0.318 11 H C -1.661 173.637 175.328 -0.050 0.000 1.375 11 H CA -1.018 54.995 56.048 -0.058 0.000 1.132 11 H CB 1.120 30.832 29.762 -0.084 0.000 1.848 11 H HN 0.557 nan 8.280 nan 0.000 0.524 12 S N 1.254 116.798 115.700 -0.259 0.000 2.430 12 S HA 0.252 4.721 4.470 -0.002 0.000 0.289 12 S C -0.313 174.042 174.600 -0.408 0.000 1.143 12 S CA -0.364 57.675 58.200 -0.269 0.000 1.067 12 S CB 0.176 63.337 63.200 -0.064 0.000 0.964 12 S HN 0.534 nan 8.310 nan 0.000 0.485 13 T N 5.012 119.239 114.554 -0.545 0.000 2.834 13 T HA 0.108 4.457 4.350 -0.002 0.000 0.298 13 T C 1.159 175.682 174.700 -0.296 0.000 0.966 13 T CA -0.349 61.448 62.100 -0.506 0.000 1.141 13 T CB 0.460 68.832 68.868 -0.826 0.000 0.905 13 T HN 0.383 nan 8.240 nan 0.000 0.535 14 K N 1.194 121.512 120.400 -0.136 0.000 2.379 14 K HA 0.391 4.710 4.320 -0.002 0.000 0.194 14 K C 0.510 177.102 176.600 -0.014 0.000 1.031 14 K CA 0.096 56.374 56.287 -0.014 0.000 1.037 14 K CB 0.630 33.178 32.500 0.080 0.000 0.824 14 K HN 0.681 nan 8.250 nan 0.000 0.516 15 A N 0.749 123.478 122.820 -0.153 0.000 2.512 15 A HA 0.619 4.938 4.320 -0.002 0.000 0.294 15 A C -1.286 176.192 177.584 -0.177 0.000 1.054 15 A CA -0.769 51.238 52.037 -0.050 0.000 0.756 15 A CB 0.509 19.549 19.000 0.065 0.000 1.293 15 A HN 0.013 nan 8.150 nan 0.000 0.395 16 F N 0.872 120.885 119.950 0.106 0.000 2.450 16 F HA 0.517 5.044 4.527 -0.002 0.000 0.328 16 F C 0.593 176.436 175.800 0.071 0.000 1.068 16 F CA -0.332 57.727 58.000 0.098 0.000 1.007 16 F CB 1.219 40.269 39.000 0.082 0.000 1.251 16 F HN 0.533 nan 8.300 nan 0.000 0.492 17 D N 0.872 121.436 120.400 0.273 0.000 2.373 17 D HA 0.324 4.963 4.640 -0.002 0.000 0.227 17 D C 0.675 177.064 176.300 0.149 0.000 1.091 17 D CA -0.047 54.041 54.000 0.147 0.000 0.840 17 D CB 1.745 42.592 40.800 0.078 0.000 1.060 17 D HN 0.632 nan 8.370 nan 0.000 0.502 18 A N 3.025 125.912 122.820 0.112 0.000 2.024 18 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 18 A C 2.084 179.703 177.584 0.058 0.000 1.164 18 A CA 2.016 54.100 52.037 0.078 0.000 0.643 18 A CB -0.315 18.720 19.000 0.059 0.000 0.806 18 A HN 0.598 nan 8.150 nan 0.000 0.451 19 S N -0.278 115.452 115.700 0.051 0.000 2.436 19 S HA -0.005 4.464 4.470 -0.002 0.000 0.228 19 S C 0.792 175.418 174.600 0.043 0.000 1.014 19 S CA 0.318 58.538 58.200 0.035 0.000 0.950 19 S CB -0.226 62.984 63.200 0.017 0.000 0.784 19 S HN 0.500 nan 8.310 nan 0.000 0.504 20 K N 1.979 122.420 120.400 0.067 0.000 2.262 20 K HA 0.360 4.679 4.320 -0.002 0.000 0.288 20 K C -0.801 175.899 176.600 0.167 0.000 1.090 20 K CA -0.107 56.237 56.287 0.095 0.000 0.918 20 K CB 0.755 33.310 32.500 0.091 0.000 1.139 20 K HN 0.100 nan 8.250 nan 0.000 0.462 21 K N 2.065 122.542 120.400 0.129 0.000 2.123 21 K HA 0.405 4.724 4.320 -0.002 0.000 0.248 21 K C -0.026 176.665 176.600 0.151 0.000 0.969 21 K CA -0.610 55.760 56.287 0.138 0.000 0.882 21 K CB 0.973 33.532 32.500 0.098 0.000 1.080 21 K HN 0.336 nan 8.250 nan 0.000 0.441 22 L N 1.933 123.238 121.223 0.138 0.000 2.467 22 L HA 0.174 4.512 4.340 -0.002 0.000 0.270 22 L C 0.730 177.625 176.870 0.041 0.000 1.205 22 L CA -0.351 54.512 54.840 0.038 0.000 0.828 22 L CB 0.449 42.404 42.059 -0.174 0.000 1.101 22 L HN 0.792 nan 8.230 nan 0.000 0.479 23 T N -1.387 113.175 114.554 0.014 0.000 2.828 23 T HA 0.194 4.543 4.350 -0.002 0.000 0.290 23 T C -1.867 172.827 174.700 -0.010 0.000 1.019 23 T CA -1.649 60.458 62.100 0.011 0.000 1.031 23 T CB 1.115 69.987 68.868 0.006 0.000 1.001 23 T HN 0.369 nan 8.240 nan 0.000 0.531 24 P HA -0.085 nan 4.420 nan 0.000 0.218 24 P C 1.411 178.696 177.300 -0.025 0.000 1.148 24 P CA 0.873 63.971 63.100 -0.002 0.000 0.822 24 P CB 0.097 31.800 31.700 0.005 0.000 0.784 25 E N -0.192 119.991 120.200 -0.028 0.000 2.107 25 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 25 E C 1.928 178.493 176.600 -0.060 0.000 0.982 25 E CA 0.967 57.345 56.400 -0.037 0.000 0.809 25 E CB -0.087 29.596 29.700 -0.029 0.000 0.756 25 E HN 0.313 nan 8.360 nan 0.000 0.459 26 Q N -0.255 119.501 119.800 -0.074 0.000 2.123 26 Q HA -0.055 4.284 4.340 -0.002 0.000 0.199 26 Q C 2.114 178.011 176.000 -0.171 0.000 0.966 26 Q CA 1.090 56.825 55.803 -0.113 0.000 0.845 26 Q CB -0.030 28.643 28.738 -0.110 0.000 0.907 26 Q HN 0.250 nan 8.270 nan 0.000 0.439 27 A N 0.906 123.608 122.820 -0.198 0.000 1.933 27 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 27 A C 1.908 179.411 177.584 -0.134 0.000 1.175 27 A CA 1.711 53.586 52.037 -0.270 0.000 0.628 27 A CB -0.323 18.583 19.000 -0.156 0.000 0.814 27 A HN 0.269 nan 8.150 nan 0.000 0.444 28 E N 0.028 120.179 120.200 -0.083 0.000 2.072 28 E HA -0.146 4.202 4.350 -0.002 0.000 0.190 28 E C 2.146 178.710 176.600 -0.059 0.000 0.982 28 E CA 1.475 57.843 56.400 -0.054 0.000 0.803 28 E CB -0.321 29.358 29.700 -0.035 0.000 0.755 28 E HN 0.693 nan 8.360 nan 0.000 0.453 29 Q N -0.332 119.426 119.800 -0.071 0.000 2.135 29 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 29 Q C 2.173 178.135 176.000 -0.063 0.000 0.981 29 Q CA 1.333 57.095 55.803 -0.069 0.000 0.856 29 Q CB -0.159 28.529 28.738 -0.083 0.000 0.902 29 Q HN 0.313 nan 8.270 nan 0.000 0.425 30 I N 1.020 121.544 120.570 -0.076 0.000 2.286 30 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 30 I C 1.886 178.005 176.117 0.002 0.000 1.115 30 I CA 1.484 62.784 61.300 0.001 0.000 1.392 30 I CB 0.008 37.992 38.000 -0.027 0.000 1.065 30 I HN 0.061 nan 8.210 nan 0.000 0.418 31 K N -0.835 119.514 120.400 -0.084 0.000 2.217 31 K HA -0.058 4.261 4.320 -0.002 0.000 0.202 31 K C 1.959 178.493 176.600 -0.109 0.000 1.051 31 K CA 1.564 57.758 56.287 -0.154 0.000 0.952 31 K CB -0.324 32.108 32.500 -0.113 0.000 0.736 31 K HN 0.297 nan 8.250 nan 0.000 0.453 32 T N 2.128 116.670 114.554 -0.020 0.000 2.821 32 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 32 T C 1.887 176.655 174.700 0.114 0.000 1.046 32 T CA 0.836 62.989 62.100 0.088 0.000 1.139 32 T CB -0.099 68.795 68.868 0.043 0.000 0.871 32 T HN 0.097 nan 8.240 nan 0.000 0.454 33 L N 0.384 121.628 121.223 0.036 0.000 2.017 33 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 33 L C 2.438 179.288 176.870 -0.032 0.000 1.073 33 L CA 1.183 56.059 54.840 0.059 0.000 0.745 33 L CB -0.545 41.580 42.059 0.109 0.000 0.894 33 L HN 0.258 nan 8.230 nan 0.000 0.432 34 L N -0.738 120.330 121.223 -0.259 0.000 2.046 34 L HA -0.266 4.073 4.340 -0.002 0.000 0.208 34 L C 2.692 179.159 176.870 -0.672 0.000 1.077 34 L CA 1.409 55.756 54.840 -0.821 0.000 0.747 34 L CB -0.573 40.500 42.059 -1.642 0.000 0.896 34 L HN 0.384 nan 8.230 nan 0.000 0.432 35 Q N -0.391 119.199 119.800 -0.350 0.000 2.079 35 Q HA -0.198 4.141 4.340 -0.002 0.000 0.200 35 Q C 1.822 177.728 176.000 -0.157 0.000 0.974 35 Q CA 1.596 57.302 55.803 -0.162 0.000 0.840 35 Q CB -0.053 28.584 28.738 -0.167 0.000 0.898 35 Q HN 0.514 nan 8.270 nan 0.000 0.430 36 Y N 0.649 120.958 120.300 0.016 0.000 2.529 36 Y HA 0.123 4.672 4.550 -0.002 0.000 0.290 36 Y C 0.927 176.883 175.900 0.093 0.000 1.177 36 Y CA 0.085 58.224 58.100 0.066 0.000 1.305 36 Y CB 0.391 38.867 38.460 0.027 0.000 1.047 36 Y HN 0.004 nan 8.280 nan 0.000 0.522 37 S N 2.397 118.185 115.700 0.145 0.000 2.560 37 S HA 0.131 4.600 4.470 -0.002 0.000 0.284 37 S C -2.087 172.700 174.600 0.311 0.000 1.327 37 S CA -1.430 56.858 58.200 0.146 0.000 1.055 37 S CB 0.473 63.650 63.200 -0.039 0.000 0.868 37 S HN 0.064 nan 8.310 nan 0.000 0.506 38 P HA 0.392 nan 4.420 nan 0.000 0.276 38 P C -1.101 176.389 177.300 0.317 0.000 1.261 38 P CA -0.476 62.772 63.100 0.247 0.000 0.800 38 P CB 0.947 32.741 31.700 0.156 0.000 1.066 39 S N -2.124 113.682 115.700 0.177 0.000 2.578 39 S HA 0.276 4.745 4.470 -0.002 0.000 0.272 39 S C -0.615 173.970 174.600 -0.026 0.000 1.145 39 S CA -0.857 57.382 58.200 0.065 0.000 0.835 39 S CB 0.606 63.736 63.200 -0.117 0.000 1.104 39 S HN 0.400 nan 8.310 nan 0.000 0.458 40 S N 2.136 117.793 115.700 -0.072 0.000 2.596 40 S HA 0.329 4.798 4.470 -0.002 0.000 0.298 40 S C 1.348 175.932 174.600 -0.027 0.000 1.255 40 S CA 1.292 59.479 58.200 -0.020 0.000 1.083 40 S CB -1.145 62.129 63.200 0.123 0.000 0.837 40 S HN 2.473 nan 8.310 nan 0.000 0.499 41 T N 2.324 116.861 114.554 -0.029 0.000 4.386 41 T HA -0.337 4.012 4.350 -0.002 0.000 0.320 41 T C 0.344 175.054 174.700 0.016 0.000 0.916 41 T CA 1.777 63.882 62.100 0.008 0.000 2.028 41 T CB -2.890 66.030 68.868 0.086 0.000 1.935 41 T HN 1.157 nan 8.240 nan 0.000 0.894 42 N N -0.864 117.824 118.700 -0.019 0.000 2.741 42 N HA -0.261 4.478 4.740 -0.002 0.000 0.250 42 N C 0.888 176.343 175.510 -0.092 0.000 1.115 42 N CA 0.648 53.676 53.050 -0.036 0.000 0.724 42 N CB -1.271 37.215 38.487 -0.002 0.000 1.090 42 N HN 0.746 nan 8.380 nan 0.000 0.558 43 S N 0.076 115.696 115.700 -0.134 0.000 2.400 43 S HA -0.189 4.280 4.470 -0.002 0.000 0.232 43 S C 0.495 174.984 174.600 -0.186 0.000 1.025 43 S CA 1.329 59.453 58.200 -0.127 0.000 0.993 43 S CB -0.071 62.977 63.200 -0.254 0.000 0.808 43 S HN 0.603 nan 8.310 nan 0.000 0.478 44 Q N 0.095 119.522 119.800 -0.622 0.000 2.423 44 Q HA -0.151 4.188 4.340 -0.002 0.000 0.332 44 Q C -2.430 172.976 176.000 -0.989 0.000 1.355 44 Q CA 0.324 55.314 55.803 -1.354 0.000 0.947 44 Q CB -1.462 26.923 28.738 -0.588 0.000 1.189 44 Q HN 0.455 nan 8.270 nan 0.000 0.418 45 P HA 0.023 nan 4.420 nan 0.000 0.220 45 P C -0.931 176.156 177.300 -0.355 0.000 1.778 45 P CA 0.332 63.063 63.100 -0.615 0.000 0.912 45 P CB -0.700 30.686 31.700 -0.522 0.000 1.861 46 W N -0.551 120.664 121.300 -0.141 0.000 3.060 46 W HA 0.729 5.388 4.660 -0.002 0.000 0.346 46 W C -1.567 174.688 176.519 -0.439 0.000 1.194 46 W CA -1.438 55.750 57.345 -0.262 0.000 1.105 46 W CB 0.261 29.506 29.460 -0.359 0.000 1.487 46 W HN 0.026 nan 8.180 nan 0.000 0.592 47 H N -0.409 118.309 119.070 -0.587 0.000 3.086 47 H HA 0.583 5.138 4.556 -0.002 0.000 0.353 47 H C -1.939 172.780 175.328 -1.015 0.000 1.134 47 H CA -0.975 54.538 56.048 -0.892 0.000 1.248 47 H CB 1.376 30.386 29.762 -1.254 0.000 1.878 47 H HN 0.308 nan 8.280 nan 0.000 0.527 48 F N 4.314 123.909 119.950 -0.593 0.000 2.532 48 F HA 0.526 5.052 4.527 -0.002 0.000 0.321 48 F C -0.446 175.096 175.800 -0.430 0.000 1.089 48 F CA -0.883 56.791 58.000 -0.545 0.000 0.926 48 F CB 1.486 40.064 39.000 -0.702 0.000 1.168 48 F HN 0.253 nan 8.300 nan 0.000 0.459 49 I N 3.277 123.706 120.570 -0.236 0.000 2.382 49 I HA 0.436 4.605 4.170 -0.002 0.000 0.286 49 I C -1.107 174.835 176.117 -0.292 0.000 1.002 49 I CA -0.907 60.228 61.300 -0.275 0.000 1.135 49 I CB 1.766 39.477 38.000 -0.482 0.000 1.288 49 I HN 0.263 nan 8.210 nan 0.000 0.448 50 V N 5.797 125.583 119.914 -0.213 0.000 2.334 50 V HA 0.549 4.668 4.120 -0.002 0.000 0.281 50 V C 0.344 176.356 176.094 -0.137 0.000 1.016 50 V CA -0.534 61.660 62.300 -0.177 0.000 0.832 50 V CB 1.437 33.185 31.823 -0.125 0.000 0.999 50 V HN 0.812 nan 8.190 nan 0.000 0.439 51 A N 3.565 126.294 122.820 -0.152 0.000 2.249 51 A HA 0.650 4.969 4.320 -0.002 0.000 0.314 51 A C 0.853 178.311 177.584 -0.211 0.000 1.290 51 A CA 0.090 52.047 52.037 -0.133 0.000 0.893 51 A CB 0.896 19.838 19.000 -0.097 0.000 1.165 51 A HN 0.969 nan 8.150 nan 0.000 0.530 52 S N 1.044 116.585 115.700 -0.265 0.000 2.539 52 S HA 0.083 4.552 4.470 -0.002 0.000 0.226 52 S C 0.968 175.410 174.600 -0.264 0.000 1.054 52 S CA 0.635 58.550 58.200 -0.475 0.000 0.910 52 S CB -0.533 62.281 63.200 -0.643 0.000 0.818 52 S HN 1.038 nan 8.310 nan 0.000 0.490 53 T N 0.982 115.446 114.554 -0.150 0.000 2.910 53 T HA 0.377 4.726 4.350 -0.002 0.000 0.293 53 T C 0.787 175.446 174.700 -0.067 0.000 1.015 53 T CA -0.541 61.506 62.100 -0.088 0.000 1.094 53 T CB 0.928 69.765 68.868 -0.051 0.000 0.968 53 T HN -0.012 nan 8.240 nan 0.000 0.521 54 E N 1.781 121.952 120.200 -0.049 0.000 2.153 54 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 54 E C 1.793 178.381 176.600 -0.020 0.000 0.988 54 E CA 1.257 57.637 56.400 -0.033 0.000 0.811 54 E CB -0.174 29.512 29.700 -0.023 0.000 0.746 54 E HN 0.837 nan 8.360 nan 0.000 0.466 55 E N 0.114 120.304 120.200 -0.017 0.000 2.152 55 E HA -0.038 4.311 4.350 -0.002 0.000 0.192 55 E C 2.069 178.672 176.600 0.005 0.000 0.983 55 E CA 1.041 57.435 56.400 -0.010 0.000 0.818 55 E CB -0.356 29.336 29.700 -0.014 0.000 0.758 55 E HN 0.337 nan 8.360 nan 0.000 0.467 56 G N 0.829 109.636 108.800 0.012 0.000 2.394 56 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.214 56 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.214 56 G C 1.383 176.330 174.900 0.079 0.000 1.176 56 G CA 0.515 45.653 45.100 0.064 0.000 0.786 56 G HN 0.117 nan 8.290 nan 0.000 0.533 57 K N 0.535 120.941 120.400 0.009 0.000 2.147 57 K HA 0.065 4.384 4.320 -0.002 0.000 0.205 57 K C 2.880 179.493 176.600 0.021 0.000 1.049 57 K CA 0.801 57.084 56.287 -0.007 0.000 0.936 57 K CB -0.139 32.332 32.500 -0.049 0.000 0.722 57 K HN 0.273 nan 8.250 nan 0.000 0.446 58 A N 1.640 124.472 122.820 0.020 0.000 1.877 58 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 58 A C 2.028 179.633 177.584 0.035 0.000 1.186 58 A CA 1.293 53.342 52.037 0.020 0.000 0.620 58 A CB -0.366 18.637 19.000 0.005 0.000 0.822 58 A HN 0.211 nan 8.150 nan 0.000 0.443 59 R N -0.621 119.908 120.500 0.047 0.000 2.081 59 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 59 R C 2.022 178.425 176.300 0.171 0.000 1.131 59 R CA 1.495 57.617 56.100 0.036 0.000 0.960 59 R CB -0.596 29.654 30.300 -0.083 0.000 0.856 59 R HN 0.416 nan 8.270 nan 0.000 0.436 60 V N 1.003 121.063 119.914 0.244 0.000 2.307 60 V HA -0.196 3.922 4.120 -0.002 0.000 0.245 60 V C 2.310 178.455 176.094 0.084 0.000 1.045 60 V CA 1.897 64.308 62.300 0.186 0.000 1.024 60 V CB -0.743 31.091 31.823 0.018 0.000 0.651 60 V HN 0.395 nan 8.190 nan 0.000 0.449 61 A N -0.803 122.048 122.820 0.052 0.000 2.259 61 A HA -0.195 4.124 4.320 -0.002 0.000 0.212 61 A C 2.197 179.815 177.584 0.057 0.000 1.178 61 A CA 1.427 53.489 52.037 0.041 0.000 0.734 61 A CB -0.547 18.472 19.000 0.031 0.000 0.774 61 A HN 0.553 nan 8.150 nan 0.000 0.481 62 K N 0.201 120.642 120.400 0.069 0.000 2.217 62 K HA -0.086 4.233 4.320 -0.002 0.000 0.202 62 K C 2.096 178.752 176.600 0.093 0.000 1.051 62 K CA 1.230 57.556 56.287 0.064 0.000 0.952 62 K CB -0.052 32.476 32.500 0.046 0.000 0.736 62 K HN 0.683 nan 8.250 nan 0.000 0.453 63 S N -0.023 115.754 115.700 0.128 0.000 2.515 63 S HA -0.014 4.454 4.470 -0.002 0.000 0.231 63 S C 1.525 176.248 174.600 0.205 0.000 0.987 63 S CA 0.678 58.991 58.200 0.189 0.000 0.936 63 S CB 0.214 63.581 63.200 0.277 0.000 0.766 63 S HN 0.214 nan 8.310 nan 0.000 0.528 64 A N 0.204 123.113 122.820 0.148 0.000 2.545 64 A HA 0.839 5.158 4.320 -0.002 0.000 0.277 64 A C 1.722 179.355 177.584 0.083 0.000 1.301 64 A CA 0.210 52.338 52.037 0.151 0.000 0.935 64 A CB -0.488 18.561 19.000 0.082 0.000 1.093 64 A HN 0.589 nan 8.150 nan 0.000 0.519 65 A N -0.317 122.549 122.820 0.077 0.000 2.067 65 A HA 0.347 4.666 4.320 -0.002 0.000 0.217 65 A C 1.840 179.424 177.584 -0.000 0.000 1.156 65 A CA 1.331 53.386 52.037 0.030 0.000 0.683 65 A CB -0.578 18.442 19.000 0.033 0.000 0.808 65 A HN 0.610 nan 8.150 nan 0.000 0.455 66 G N 0.781 109.585 108.800 0.007 0.000 2.937 66 G HA2 0.003 3.962 3.960 -0.002 0.000 0.160 66 G HA3 0.003 3.962 3.960 -0.002 0.000 0.160 66 G C 0.586 175.387 174.900 -0.165 0.000 1.863 66 G CA 0.557 45.617 45.100 -0.068 0.000 0.941 66 G HN 0.585 nan 8.290 nan 0.000 0.419 67 N N -0.631 117.863 118.700 -0.344 0.000 2.314 67 N HA 0.133 4.872 4.740 -0.002 0.000 0.200 67 N C 0.161 175.321 175.510 -0.584 0.000 1.135 67 N CA 0.076 52.899 53.050 -0.379 0.000 0.835 67 N CB 0.072 38.342 38.487 -0.361 0.000 0.989 67 N HN 0.524 nan 8.380 nan 0.000 0.478 68 Y N -0.507 119.561 120.300 -0.386 0.000 2.658 68 Y HA 0.274 4.823 4.550 -0.002 0.000 0.276 68 Y C 1.375 176.784 175.900 -0.818 0.000 1.167 68 Y CA -0.663 56.970 58.100 -0.777 0.000 1.230 68 Y CB 0.408 38.693 38.460 -0.291 0.000 1.144 68 Y HN -0.102 nan 8.280 nan 0.000 0.529 69 V N 0.241 119.863 119.914 -0.487 0.000 2.324 69 V HA -0.392 3.727 4.120 -0.002 0.000 0.250 69 V C 2.179 178.178 176.094 -0.159 0.000 1.060 69 V CA 2.393 64.561 62.300 -0.220 0.000 1.042 69 V CB -0.926 30.848 31.823 -0.083 0.000 0.650 69 V HN 0.617 nan 8.190 nan 0.000 0.450 70 F N 1.275 121.296 119.950 0.118 0.000 2.236 70 F HA -0.131 4.395 4.527 -0.002 0.000 0.302 70 F C 1.889 177.765 175.800 0.127 0.000 1.073 70 F CA 1.383 59.449 58.000 0.110 0.000 1.336 70 F CB -1.251 37.808 39.000 0.099 0.000 1.040 70 F HN 0.175 nan 8.300 nan 0.000 0.507 71 N N 0.491 119.286 118.700 0.157 0.000 2.412 71 N HA -0.049 4.690 4.740 -0.002 0.000 0.184 71 N C 1.527 177.112 175.510 0.126 0.000 1.101 71 N CA 0.521 53.697 53.050 0.210 0.000 0.881 71 N CB -0.223 38.372 38.487 0.180 0.000 0.969 71 N HN 0.550 nan 8.380 nan 0.000 0.459 72 E N 0.728 120.975 120.200 0.079 0.000 2.077 72 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 72 E C 1.692 178.345 176.600 0.089 0.000 0.989 72 E CA 0.647 57.087 56.400 0.067 0.000 0.800 72 E CB 0.182 29.909 29.700 0.045 0.000 0.746 72 E HN 0.165 nan 8.360 nan 0.000 0.452 73 R N 0.803 121.375 120.500 0.120 0.000 2.120 73 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 73 R C 2.040 178.446 176.300 0.177 0.000 1.123 73 R CA 0.977 57.158 56.100 0.135 0.000 0.975 73 R CB -0.113 30.276 30.300 0.148 0.000 0.866 73 R HN 0.146 nan 8.270 nan 0.000 0.446 74 K N -0.053 120.477 120.400 0.216 0.000 2.097 74 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 74 K C 2.107 178.770 176.600 0.105 0.000 1.050 74 K CA 1.269 57.746 56.287 0.317 0.000 0.938 74 K CB -0.039 32.671 32.500 0.350 0.000 0.718 74 K HN 0.120 nan 8.250 nan 0.000 0.442 75 M N 0.336 119.965 119.600 0.049 0.000 2.394 75 M HA -0.057 4.422 4.480 -0.002 0.000 0.264 75 M C 1.655 177.926 176.300 -0.050 0.000 1.073 75 M CA 1.222 56.502 55.300 -0.034 0.000 1.111 75 M CB 0.014 32.602 32.600 -0.021 0.000 1.401 75 M HN 0.081 nan 8.290 nan 0.000 0.448 76 L N -0.973 120.247 121.223 -0.005 0.000 2.316 76 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 76 L C 1.631 178.497 176.870 -0.008 0.000 1.070 76 L CA 0.393 55.230 54.840 -0.006 0.000 0.820 76 L CB -0.373 41.700 42.059 0.023 0.000 0.992 76 L HN 0.095 nan 8.230 nan 0.000 0.466 77 D N 1.078 121.499 120.400 0.035 0.000 2.224 77 D HA 0.029 4.668 4.640 -0.002 0.000 0.205 77 D C 1.050 177.349 176.300 -0.001 0.000 0.965 77 D CA 0.596 54.639 54.000 0.073 0.000 0.852 77 D CB -0.021 40.894 40.800 0.192 0.000 0.947 77 D HN 0.232 nan 8.370 nan 0.000 0.494 78 A N 0.370 123.052 122.820 -0.230 0.000 2.407 78 A HA 0.210 4.529 4.320 -0.002 0.000 0.248 78 A C 1.638 179.088 177.584 -0.222 0.000 1.082 78 A CA 0.107 51.837 52.037 -0.510 0.000 0.785 78 A CB 0.831 19.206 19.000 -1.043 0.000 1.020 78 A HN 0.042 nan 8.150 nan 0.000 0.489 79 S N 0.860 116.490 115.700 -0.116 0.000 2.351 79 S HA -0.119 4.350 4.470 -0.002 0.000 0.220 79 S C 0.590 175.184 174.600 -0.010 0.000 1.035 79 S CA 1.654 59.875 58.200 0.035 0.000 1.031 79 S CB -0.429 62.888 63.200 0.195 0.000 0.928 79 S HN 0.818 nan 8.310 nan 0.000 0.433 80 H N -1.151 117.830 119.070 -0.148 0.000 2.600 80 H HA 0.631 5.186 4.556 -0.002 0.000 0.357 80 H C -1.203 174.028 175.328 -0.162 0.000 1.106 80 H CA -0.566 55.405 56.048 -0.129 0.000 1.193 80 H CB 1.829 31.535 29.762 -0.093 0.000 1.594 80 H HN 0.034 nan 8.280 nan 0.000 0.526 81 V N 3.761 123.627 119.914 -0.081 0.000 2.407 81 V HA 0.328 4.447 4.120 -0.002 0.000 0.291 81 V C -0.439 175.559 176.094 -0.159 0.000 1.018 81 V CA -0.900 61.325 62.300 -0.125 0.000 0.842 81 V CB 1.536 33.269 31.823 -0.150 0.000 0.996 81 V HN 0.649 nan 8.190 nan 0.000 0.426 82 V N 4.100 123.910 119.914 -0.172 0.000 2.398 82 V HA 0.810 4.929 4.120 -0.002 0.000 0.286 82 V C -0.278 175.626 176.094 -0.316 0.000 1.026 82 V CA -0.678 61.425 62.300 -0.328 0.000 0.868 82 V CB 1.674 33.161 31.823 -0.560 0.000 0.982 82 V HN 0.727 nan 8.190 nan 0.000 0.443 83 V N 6.541 126.238 119.914 -0.361 0.000 2.370 83 V HA 0.649 4.768 4.120 -0.002 0.000 0.283 83 V C -0.777 175.173 176.094 -0.240 0.000 1.023 83 V CA -0.376 61.763 62.300 -0.267 0.000 0.857 83 V CB 0.913 32.528 31.823 -0.348 0.000 0.985 83 V HN 0.731 nan 8.190 nan 0.000 0.443 84 F N 5.635 125.472 119.950 -0.189 0.000 2.424 84 F HA 0.586 5.112 4.527 -0.002 0.000 0.356 84 F C 0.679 176.416 175.800 -0.105 0.000 1.110 84 F CA -0.284 57.645 58.000 -0.117 0.000 1.161 84 F CB 0.694 39.610 39.000 -0.141 0.000 1.115 84 F HN 0.506 nan 8.300 nan 0.000 0.507 85 C N 2.701 122.004 119.300 0.004 0.000 2.456 85 C HA 0.890 5.349 4.460 -0.002 0.000 0.325 85 C C 0.289 175.343 174.990 0.107 0.000 1.217 85 C CA -1.010 58.035 59.018 0.044 0.000 1.687 85 C CB 0.676 28.403 27.740 -0.022 0.000 2.270 85 C HN 0.949 nan 8.230 nan 0.000 0.499 86 A N 2.441 125.352 122.820 0.151 0.000 2.325 86 A HA 0.654 4.973 4.320 -0.002 0.000 0.333 86 A C -0.329 177.303 177.584 0.080 0.000 1.155 86 A CA -0.529 51.580 52.037 0.120 0.000 0.814 86 A CB 0.527 19.580 19.000 0.088 0.000 1.206 86 A HN 0.888 nan 8.150 nan 0.000 0.482 87 K N 0.364 120.709 120.400 -0.092 0.000 2.355 87 K HA 0.198 4.517 4.320 -0.002 0.000 0.270 87 K C 1.101 177.552 176.600 -0.248 0.000 1.003 87 K CA 0.638 56.695 56.287 -0.383 0.000 0.957 87 K CB 0.645 32.786 32.500 -0.598 0.000 0.939 87 K HN 0.849 nan 8.250 nan 0.000 0.482 88 T N -1.107 113.285 114.554 -0.271 0.000 3.014 88 T HA 0.139 4.488 4.350 -0.002 0.000 0.263 88 T C 0.511 175.138 174.700 -0.122 0.000 1.078 88 T CA 0.031 62.043 62.100 -0.147 0.000 1.135 88 T CB 0.257 69.051 68.868 -0.124 0.000 0.895 88 T HN 0.540 nan 8.240 nan 0.000 0.480 89 A N 0.739 123.453 122.820 -0.175 0.000 2.547 89 A HA 0.728 5.047 4.320 -0.002 0.000 0.297 89 A C -1.052 176.445 177.584 -0.145 0.000 1.056 89 A CA -0.970 51.001 52.037 -0.110 0.000 0.688 89 A CB 1.387 20.343 19.000 -0.074 0.000 1.282 89 A HN 0.207 nan 8.150 nan 0.000 0.400 90 M N 3.674 123.239 119.600 -0.058 0.000 2.201 90 M HA 0.286 4.765 4.480 -0.002 0.000 0.345 90 M C -0.463 175.857 176.300 0.032 0.000 1.352 90 M CA -0.952 54.333 55.300 -0.026 0.000 1.218 90 M CB -0.372 32.281 32.600 0.088 0.000 1.512 90 M HN 0.693 nan 8.290 nan 0.000 0.447 91 D N 2.375 122.795 120.400 0.034 0.000 2.312 91 D HA 0.145 4.784 4.640 -0.002 0.000 0.248 91 D C -0.253 176.123 176.300 0.126 0.000 1.086 91 D CA -0.446 53.596 54.000 0.069 0.000 0.948 91 D CB 0.784 41.615 40.800 0.051 0.000 1.162 91 D HN 0.440 nan 8.370 nan 0.000 0.446 92 D N 0.339 120.796 120.400 0.095 0.000 2.264 92 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 92 D C 1.980 178.339 176.300 0.097 0.000 0.966 92 D CA 0.443 54.498 54.000 0.092 0.000 0.864 92 D CB 0.186 41.023 40.800 0.062 0.000 0.933 92 D HN 0.192 nan 8.370 nan 0.000 0.499 93 V N 0.197 120.178 119.914 0.110 0.000 2.453 93 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 93 V C 2.105 178.279 176.094 0.134 0.000 1.048 93 V CA 0.992 63.354 62.300 0.103 0.000 1.049 93 V CB -0.278 31.609 31.823 0.107 0.000 0.672 93 V HN 0.409 nan 8.190 nan 0.000 0.457 94 W N -0.181 121.117 121.300 -0.003 0.000 2.409 94 W HA -0.106 4.553 4.660 -0.002 0.000 0.299 94 W C 2.035 178.552 176.519 -0.004 0.000 1.203 94 W CA 0.877 58.215 57.345 -0.011 0.000 1.298 94 W CB -0.031 29.407 29.460 -0.035 0.000 1.127 94 W HN 0.224 nan 8.180 nan 0.000 0.528 95 L N 1.554 122.882 121.223 0.174 0.000 2.131 95 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 95 L C 2.364 179.239 176.870 0.009 0.000 1.092 95 L CA 1.947 56.845 54.840 0.097 0.000 0.759 95 L CB -1.574 40.562 42.059 0.129 0.000 0.903 95 L HN -0.067 nan 8.230 nan 0.000 0.435 96 K N -0.412 119.989 120.400 0.002 0.000 2.062 96 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 96 K C 2.118 178.674 176.600 -0.072 0.000 1.051 96 K CA 1.219 57.495 56.287 -0.018 0.000 0.941 96 K CB -0.339 32.161 32.500 0.000 0.000 0.719 96 K HN 0.186 nan 8.250 nan 0.000 0.440 97 L N 0.111 121.241 121.223 -0.154 0.000 2.046 97 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 97 L C 2.170 178.885 176.870 -0.259 0.000 1.077 97 L CA 1.041 55.735 54.840 -0.243 0.000 0.747 97 L CB -0.254 41.554 42.059 -0.418 0.000 0.896 97 L HN 0.054 nan 8.230 nan 0.000 0.432 98 V N -1.374 118.353 119.914 -0.311 0.000 2.295 98 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 98 V C 2.238 178.301 176.094 -0.053 0.000 1.049 98 V CA 1.678 63.847 62.300 -0.217 0.000 1.024 98 V CB -0.214 31.489 31.823 -0.200 0.000 0.648 98 V HN 0.276 nan 8.190 nan 0.000 0.447 99 V N -0.005 119.915 119.914 0.010 0.000 2.626 99 V HA -0.202 3.917 4.120 -0.002 0.000 0.252 99 V C 2.109 178.299 176.094 0.160 0.000 1.067 99 V CA 2.174 64.554 62.300 0.134 0.000 1.081 99 V CB -0.338 31.535 31.823 0.083 0.000 0.686 99 V HN 0.576 nan 8.190 nan 0.000 0.468 100 D N -0.777 119.653 120.400 0.050 0.000 2.123 100 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 100 D C 2.079 178.398 176.300 0.032 0.000 0.976 100 D CA 1.305 55.331 54.000 0.043 0.000 0.831 100 D CB -0.139 40.658 40.800 -0.005 0.000 0.974 100 D HN 0.492 nan 8.370 nan 0.000 0.469 101 Q N 1.051 120.841 119.800 -0.018 0.000 2.124 101 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 101 Q C 1.744 177.724 176.000 -0.034 0.000 0.977 101 Q CA 1.429 57.206 55.803 -0.042 0.000 0.850 101 Q CB -0.057 28.627 28.738 -0.091 0.000 0.901 101 Q HN 0.278 nan 8.270 nan 0.000 0.429 102 E N -0.150 120.038 120.200 -0.019 0.000 2.106 102 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 102 E C 1.497 177.984 176.600 -0.189 0.000 0.984 102 E CA 1.194 57.514 56.400 -0.132 0.000 0.806 102 E CB -0.102 29.509 29.700 -0.148 0.000 0.750 102 E HN 0.479 nan 8.360 nan 0.000 0.458 103 D N 0.579 121.038 120.400 0.099 0.000 2.117 103 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 103 D C 1.865 178.203 176.300 0.062 0.000 0.982 103 D CA 1.433 55.566 54.000 0.222 0.000 0.828 103 D CB -0.053 40.936 40.800 0.314 0.000 0.967 103 D HN 0.106 nan 8.370 nan 0.000 0.464 104 A N 0.122 122.961 122.820 0.032 0.000 1.972 104 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 104 A C 1.669 179.245 177.584 -0.014 0.000 1.169 104 A CA 1.516 53.558 52.037 0.009 0.000 0.635 104 A CB -0.331 18.671 19.000 0.002 0.000 0.810 104 A HN 0.156 nan 8.150 nan 0.000 0.446 105 D N -0.953 119.420 120.400 -0.044 0.000 2.336 105 D HA 0.240 4.879 4.640 -0.002 0.000 0.229 105 D C 1.318 177.572 176.300 -0.077 0.000 1.061 105 D CA 0.996 54.963 54.000 -0.056 0.000 0.875 105 D CB -0.109 40.653 40.800 -0.063 0.000 0.904 105 D HN 0.562 nan 8.370 nan 0.000 0.525 106 G N 1.557 110.310 108.800 -0.079 0.000 2.160 106 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.251 106 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.251 106 G C 1.145 175.959 174.900 -0.143 0.000 1.008 106 G CA 0.103 45.158 45.100 -0.074 0.000 0.724 106 G HN 0.353 nan 8.290 nan 0.000 0.514 107 R N -1.168 119.137 120.500 -0.326 0.000 2.276 107 R HA 0.232 4.571 4.340 -0.002 0.000 0.203 107 R C 0.225 176.241 176.300 -0.474 0.000 1.017 107 R CA 0.490 56.314 56.100 -0.461 0.000 1.010 107 R CB 0.109 30.012 30.300 -0.662 0.000 0.900 107 R HN 0.466 nan 8.270 nan 0.000 0.469 108 F N -1.019 118.938 119.950 0.010 0.000 2.444 108 F HA 0.353 4.879 4.527 -0.002 0.000 0.342 108 F C 1.008 176.813 175.800 0.008 0.000 1.121 108 F CA -0.981 57.025 58.000 0.010 0.000 0.997 108 F CB 1.649 40.654 39.000 0.008 0.000 1.130 108 F HN -0.148 nan 8.300 nan 0.000 0.454 109 A N 1.828 124.765 122.820 0.195 0.000 1.930 109 A HA 0.090 4.409 4.320 -0.002 0.000 0.215 109 A C 1.020 178.660 177.584 0.092 0.000 1.176 109 A CA 1.477 53.579 52.037 0.108 0.000 0.632 109 A CB -0.340 18.707 19.000 0.078 0.000 0.819 109 A HN 0.703 nan 8.150 nan 0.000 0.445 110 T N -5.519 109.091 114.554 0.093 0.000 2.901 110 T HA 0.534 4.883 4.350 -0.002 0.000 0.293 110 T C -2.438 172.275 174.700 0.022 0.000 1.084 110 T CA -1.223 60.907 62.100 0.049 0.000 1.008 110 T CB 1.910 70.795 68.868 0.028 0.000 1.170 110 T HN -0.057 nan 8.240 nan 0.000 0.509 111 P HA -0.002 nan 4.420 nan 0.000 0.222 111 P C 0.815 178.065 177.300 -0.083 0.000 1.147 111 P CA 0.983 64.057 63.100 -0.042 0.000 0.790 111 P CB 0.220 31.906 31.700 -0.024 0.000 0.780 112 E N 0.228 120.393 120.200 -0.058 0.000 2.152 112 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 112 E C 2.289 178.831 176.600 -0.097 0.000 0.983 112 E CA 1.170 57.532 56.400 -0.064 0.000 0.818 112 E CB -0.720 28.961 29.700 -0.032 0.000 0.758 112 E HN 0.182 nan 8.360 nan 0.000 0.467 113 A N 1.261 124.026 122.820 -0.092 0.000 1.898 113 A HA -0.206 4.112 4.320 -0.002 0.000 0.216 113 A C 2.056 179.398 177.584 -0.403 0.000 1.181 113 A CA 1.599 53.576 52.037 -0.101 0.000 0.620 113 A CB -0.375 18.665 19.000 0.066 0.000 0.819 113 A HN 0.106 nan 8.150 nan 0.000 0.442 114 K N -0.174 119.823 120.400 -0.673 0.000 2.063 114 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 114 K C 2.135 178.376 176.600 -0.599 0.000 1.048 114 K CA 1.356 56.908 56.287 -1.225 0.000 0.928 114 K CB -0.347 31.718 32.500 -0.726 0.000 0.713 114 K HN 0.357 nan 8.250 nan 0.000 0.442 115 A N 1.004 123.635 122.820 -0.315 0.000 1.877 115 A HA -0.105 4.213 4.320 -0.002 0.000 0.216 115 A C 2.337 179.843 177.584 -0.130 0.000 1.186 115 A CA 1.918 53.852 52.037 -0.171 0.000 0.620 115 A CB -0.853 18.082 19.000 -0.107 0.000 0.822 115 A HN 0.498 nan 8.150 nan 0.000 0.443 116 A N -0.031 122.713 122.820 -0.126 0.000 1.972 116 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 116 A C 2.063 179.627 177.584 -0.034 0.000 1.169 116 A CA 1.680 53.679 52.037 -0.063 0.000 0.635 116 A CB -0.686 18.289 19.000 -0.043 0.000 0.810 116 A HN 0.674 nan 8.150 nan 0.000 0.446 117 N N -0.033 118.615 118.700 -0.087 0.000 2.106 117 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 117 N C 1.551 177.088 175.510 0.045 0.000 1.029 117 N CA 1.834 54.896 53.050 0.021 0.000 0.848 117 N CB -0.245 38.272 38.487 0.051 0.000 1.007 117 N HN 0.489 nan 8.380 nan 0.000 0.423 118 D N 0.570 120.952 120.400 -0.031 0.000 2.178 118 D HA -0.150 4.489 4.640 -0.002 0.000 0.201 118 D C 2.072 178.411 176.300 0.064 0.000 0.980 118 D CA 1.161 55.172 54.000 0.018 0.000 0.842 118 D CB -0.015 40.765 40.800 -0.033 0.000 0.948 118 D HN 0.242 nan 8.370 nan 0.000 0.472 119 K N -0.725 119.703 120.400 0.046 0.000 2.062 119 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 119 K C 2.156 178.845 176.600 0.148 0.000 1.051 119 K CA 1.262 57.593 56.287 0.074 0.000 0.941 119 K CB -0.336 32.181 32.500 0.029 0.000 0.719 119 K HN 0.201 nan 8.250 nan 0.000 0.440 120 G N 0.809 109.699 108.800 0.151 0.000 2.408 120 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.217 120 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.217 120 G C 1.546 176.706 174.900 0.433 0.000 1.150 120 G CA 0.679 45.931 45.100 0.253 0.000 0.776 120 G HN 0.293 nan 8.290 nan 0.000 0.542 121 R N 0.305 120.992 120.500 0.312 0.000 2.073 121 R HA 0.065 4.404 4.340 -0.002 0.000 0.229 121 R C 2.438 178.942 176.300 0.341 0.000 1.120 121 R CA 1.399 57.698 56.100 0.331 0.000 0.967 121 R CB -0.215 30.220 30.300 0.225 0.000 0.862 121 R HN 0.237 nan 8.270 nan 0.000 0.436 122 K N -0.444 120.106 120.400 0.251 0.000 2.097 122 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 122 K C 1.752 178.458 176.600 0.175 0.000 1.049 122 K CA 1.572 57.972 56.287 0.188 0.000 0.933 122 K CB -0.264 32.315 32.500 0.132 0.000 0.717 122 K HN 0.133 nan 8.250 nan 0.000 0.442 123 F N 0.423 120.416 119.950 0.071 0.000 2.069 123 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 123 F C 1.638 177.375 175.800 -0.106 0.000 1.113 123 F CA 1.552 59.526 58.000 -0.044 0.000 1.214 123 F CB -0.317 38.634 39.000 -0.082 0.000 0.978 123 F HN -0.079 nan 8.300 nan 0.000 0.474 124 F N 0.414 120.401 119.950 0.061 0.000 2.146 124 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 124 F C 2.588 178.256 175.800 -0.220 0.000 1.096 124 F CA 1.360 59.297 58.000 -0.105 0.000 1.275 124 F CB -1.077 38.011 39.000 0.148 0.000 1.008 124 F HN 0.085 nan 8.300 nan 0.000 0.480 125 A N -0.411 122.509 122.820 0.167 0.000 1.969 125 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 125 A C 1.919 179.503 177.584 -0.001 0.000 1.169 125 A CA 1.939 54.065 52.037 0.148 0.000 0.635 125 A CB -0.666 18.502 19.000 0.281 0.000 0.810 125 A HN 0.256 nan 8.150 nan 0.000 0.445 126 D N -0.729 119.619 120.400 -0.087 0.000 2.123 126 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 126 D C 1.910 178.046 176.300 -0.273 0.000 0.976 126 D CA 1.384 55.295 54.000 -0.148 0.000 0.831 126 D CB -0.368 40.342 40.800 -0.150 0.000 0.974 126 D HN 0.502 nan 8.370 nan 0.000 0.469 127 M N 0.126 119.453 119.600 -0.456 0.000 2.202 127 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 127 M C 1.785 177.748 176.300 -0.561 0.000 1.063 127 M CA 1.538 56.486 55.300 -0.586 0.000 1.097 127 M CB 0.022 32.117 32.600 -0.842 0.000 1.382 127 M HN 0.076 nan 8.290 nan 0.000 0.413 128 H N 0.218 119.040 119.070 -0.413 0.000 2.384 128 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 128 H C 2.175 177.381 175.328 -0.203 0.000 1.057 128 H CA 1.733 57.573 56.048 -0.347 0.000 1.370 128 H CB -0.127 29.342 29.762 -0.488 0.000 1.417 128 H HN 0.575 nan 8.280 nan 0.000 0.527 129 R N 0.838 121.311 120.500 -0.045 0.000 2.100 129 R HA 0.023 4.362 4.340 -0.002 0.000 0.220 129 R C 1.877 178.094 176.300 -0.138 0.000 1.091 129 R CA 0.797 56.882 56.100 -0.024 0.000 0.986 129 R CB -0.006 30.311 30.300 0.028 0.000 0.888 129 R HN 0.072 nan 8.270 nan 0.000 0.444 130 K N 0.408 120.675 120.400 -0.222 0.000 2.099 130 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 130 K C 1.352 177.626 176.600 -0.544 0.000 1.047 130 K CA 1.567 57.686 56.287 -0.281 0.000 0.963 130 K CB 0.271 32.664 32.500 -0.178 0.000 0.759 130 K HN 0.178 nan 8.250 nan 0.000 0.451 131 D N 0.396 120.502 120.400 -0.490 0.000 2.320 131 D HA -0.046 4.593 4.640 -0.002 0.000 0.228 131 D C 1.850 177.867 176.300 -0.471 0.000 0.978 131 D CA 0.873 54.600 54.000 -0.454 0.000 0.905 131 D CB -0.221 40.383 40.800 -0.327 0.000 1.051 131 D HN 0.071 nan 8.370 nan 0.000 0.471 132 L N 0.230 121.223 121.223 -0.382 0.000 2.395 132 L HA 0.030 4.369 4.340 -0.002 0.000 0.218 132 L C 0.055 176.889 176.870 -0.060 0.000 1.130 132 L CA 0.339 55.056 54.840 -0.204 0.000 0.826 132 L CB -0.661 41.273 42.059 -0.208 0.000 0.941 132 L HN 0.151 nan 8.230 nan 0.000 0.451 133 H N 0.859 119.910 119.070 -0.031 0.000 2.692 133 H HA -0.165 4.390 4.556 -0.002 0.000 0.316 133 H C 0.008 175.358 175.328 0.036 0.000 1.176 133 H CA 1.022 57.071 56.048 0.001 0.000 1.142 133 H CB -1.501 28.256 29.762 -0.008 0.000 1.475 133 H HN 0.678 nan 8.280 nan 0.000 0.423 134 D N -0.259 120.227 120.400 0.144 0.000 2.692 134 D HA -0.024 4.614 4.640 -0.002 0.000 0.290 134 D C 1.026 177.450 176.300 0.206 0.000 1.455 134 D CA 0.295 54.395 54.000 0.166 0.000 0.796 134 D CB -0.159 40.742 40.800 0.167 0.000 1.131 134 D HN 0.457 nan 8.370 nan 0.000 0.467 135 D N 1.253 121.771 120.400 0.197 0.000 2.149 135 D HA -0.243 4.396 4.640 -0.002 0.000 0.198 135 D C 1.657 178.071 176.300 0.189 0.000 0.990 135 D CA 1.257 55.407 54.000 0.249 0.000 0.839 135 D CB -0.046 40.878 40.800 0.207 0.000 0.948 135 D HN 0.225 nan 8.370 nan 0.000 0.460 136 A N 1.780 124.670 122.820 0.116 0.000 1.902 136 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 136 A C 2.222 179.851 177.584 0.074 0.000 1.181 136 A CA 1.673 53.749 52.037 0.065 0.000 0.623 136 A CB -0.312 18.716 19.000 0.047 0.000 0.818 136 A HN 0.317 nan 8.150 nan 0.000 0.443 137 E N -1.372 118.892 120.200 0.106 0.000 2.158 137 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 137 E C 1.795 178.475 176.600 0.134 0.000 0.982 137 E CA 1.048 57.509 56.400 0.101 0.000 0.823 137 E CB -0.625 29.133 29.700 0.097 0.000 0.766 137 E HN 0.861 nan 8.360 nan 0.000 0.468 138 W N 1.874 123.132 121.300 -0.070 0.000 2.388 138 W HA 0.014 4.673 4.660 -0.002 0.000 0.294 138 W C 2.088 178.540 176.519 -0.112 0.000 1.212 138 W CA 1.332 58.576 57.345 -0.167 0.000 1.271 138 W CB -0.223 28.940 29.460 -0.495 0.000 1.126 138 W HN -0.087 nan 8.180 nan 0.000 0.535 139 M N 0.077 119.576 119.600 -0.168 0.000 2.254 139 M HA -0.048 4.431 4.480 -0.002 0.000 0.265 139 M C 2.280 178.512 176.300 -0.114 0.000 1.066 139 M CA 1.568 56.680 55.300 -0.313 0.000 1.123 139 M CB -0.655 31.807 32.600 -0.230 0.000 1.388 139 M HN 0.095 nan 8.290 nan 0.000 0.425 140 A N 0.690 123.511 122.820 0.002 0.000 1.969 140 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 140 A C 2.080 179.773 177.584 0.181 0.000 1.169 140 A CA 1.506 53.614 52.037 0.119 0.000 0.635 140 A CB -0.400 18.673 19.000 0.121 0.000 0.810 140 A HN 0.397 nan 8.150 nan 0.000 0.445 141 K N -0.550 119.894 120.400 0.072 0.000 2.057 141 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 141 K C 2.234 178.899 176.600 0.109 0.000 1.049 141 K CA 1.395 57.730 56.287 0.080 0.000 0.931 141 K CB -0.125 32.405 32.500 0.050 0.000 0.714 141 K HN 0.395 nan 8.250 nan 0.000 0.440 142 Q N 0.395 120.199 119.800 0.006 0.000 2.124 142 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 142 Q C 2.264 178.449 176.000 0.309 0.000 0.977 142 Q CA 1.119 56.969 55.803 0.079 0.000 0.850 142 Q CB -0.531 28.129 28.738 -0.130 0.000 0.901 142 Q HN 0.146 nan 8.270 nan 0.000 0.429 143 V N 0.104 120.196 119.914 0.297 0.000 2.427 143 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 143 V C 1.905 178.055 176.094 0.094 0.000 1.051 143 V CA 1.467 63.953 62.300 0.310 0.000 1.048 143 V CB -0.700 31.274 31.823 0.251 0.000 0.666 143 V HN 0.231 nan 8.190 nan 0.000 0.456 144 Y N -0.481 119.832 120.300 0.023 0.000 2.242 144 Y HA -0.134 4.414 4.550 -0.002 0.000 0.291 144 Y C 2.224 178.098 175.900 -0.044 0.000 1.137 144 Y CA 1.535 59.605 58.100 -0.050 0.000 1.181 144 Y CB -0.168 38.281 38.460 -0.019 0.000 0.989 144 Y HN 0.150 nan 8.280 nan 0.000 0.527 145 L N 0.031 121.353 121.223 0.164 0.000 2.083 145 L HA -0.262 4.077 4.340 -0.002 0.000 0.209 145 L C 2.379 179.287 176.870 0.064 0.000 1.083 145 L CA 1.566 56.478 54.840 0.120 0.000 0.752 145 L CB -0.451 41.698 42.059 0.149 0.000 0.899 145 L HN 0.230 nan 8.230 nan 0.000 0.433 146 N N -0.292 118.435 118.700 0.046 0.000 2.166 146 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 146 N C 1.709 177.156 175.510 -0.105 0.000 1.019 146 N CA 1.810 54.832 53.050 -0.048 0.000 0.856 146 N CB -0.042 38.352 38.487 -0.156 0.000 0.993 146 N HN 0.273 nan 8.380 nan 0.000 0.426 147 V N 0.593 120.299 119.914 -0.347 0.000 2.358 147 V HA -0.117 4.002 4.120 -0.002 0.000 0.246 147 V C 2.536 178.541 176.094 -0.149 0.000 1.047 147 V CA 1.869 63.840 62.300 -0.548 0.000 1.035 147 V CB -1.202 30.138 31.823 -0.805 0.000 0.658 147 V HN 0.388 nan 8.190 nan 0.000 0.452 148 G N 0.082 108.839 108.800 -0.071 0.000 2.446 148 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.217 148 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.217 148 G C 1.422 176.332 174.900 0.017 0.000 1.168 148 G CA 1.301 46.399 45.100 -0.004 0.000 0.771 148 G HN 0.594 nan 8.290 nan 0.000 0.551 149 N N -0.589 118.133 118.700 0.036 0.000 2.084 149 N HA -0.137 4.602 4.740 -0.002 0.000 0.190 149 N C 1.892 177.439 175.510 0.062 0.000 1.030 149 N CA 1.324 54.402 53.050 0.048 0.000 0.849 149 N CB -0.317 38.207 38.487 0.061 0.000 1.012 149 N HN 0.239 nan 8.380 nan 0.000 0.423 150 F N 1.096 121.007 119.950 -0.064 0.000 2.069 150 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 150 F C 1.839 177.611 175.800 -0.047 0.000 1.113 150 F CA 1.363 59.336 58.000 -0.045 0.000 1.214 150 F CB -0.463 38.562 39.000 0.042 0.000 0.978 150 F HN 0.071 nan 8.300 nan 0.000 0.474 151 L N -0.422 120.795 121.223 -0.009 0.000 2.079 151 L HA -0.274 4.064 4.340 -0.002 0.000 0.210 151 L C 2.606 179.391 176.870 -0.141 0.000 1.081 151 L CA 1.159 55.941 54.840 -0.097 0.000 0.752 151 L CB -0.834 41.211 42.059 -0.024 0.000 0.896 151 L HN 0.283 nan 8.230 nan 0.000 0.433 152 L N -0.378 120.787 121.223 -0.096 0.000 2.072 152 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 152 L C 2.529 179.324 176.870 -0.126 0.000 1.079 152 L CA 1.583 56.373 54.840 -0.084 0.000 0.752 152 L CB -0.788 41.244 42.059 -0.045 0.000 0.906 152 L HN 0.314 nan 8.230 nan 0.000 0.436 153 G N -0.166 108.536 108.800 -0.164 0.000 2.459 153 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 153 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 153 G C 1.600 176.343 174.900 -0.262 0.000 1.183 153 G CA 1.484 46.467 45.100 -0.195 0.000 0.776 153 G HN 0.418 nan 8.290 nan 0.000 0.552 154 V N -0.764 118.898 119.914 -0.421 0.000 2.407 154 V HA 0.083 4.202 4.120 -0.002 0.000 0.248 154 V C 2.944 178.905 176.094 -0.222 0.000 1.055 154 V CA 1.942 64.009 62.300 -0.388 0.000 1.049 154 V CB -1.100 30.398 31.823 -0.542 0.000 0.662 154 V HN 0.436 nan 8.190 nan 0.000 0.455 155 A N 0.934 123.646 122.820 -0.179 0.000 1.902 155 A HA 0.079 4.398 4.320 -0.002 0.000 0.217 155 A C 2.464 180.002 177.584 -0.078 0.000 1.181 155 A CA 2.301 54.277 52.037 -0.102 0.000 0.623 155 A CB -1.109 17.845 19.000 -0.076 0.000 0.818 155 A HN 1.019 nan 8.150 nan 0.000 0.443 156 A N -0.838 121.929 122.820 -0.089 0.000 2.121 156 A HA 0.146 4.465 4.320 -0.002 0.000 0.218 156 A C 1.917 179.461 177.584 -0.066 0.000 1.154 156 A CA 1.029 53.026 52.037 -0.066 0.000 0.679 156 A CB -0.431 18.530 19.000 -0.065 0.000 0.795 156 A HN 0.459 nan 8.150 nan 0.000 0.458 157 L N -1.386 119.782 121.223 -0.092 0.000 2.554 157 L HA 0.151 4.490 4.340 -0.002 0.000 0.226 157 L C 1.597 178.436 176.870 -0.052 0.000 1.137 157 L CA 0.613 55.403 54.840 -0.083 0.000 0.863 157 L CB -0.055 41.929 42.059 -0.124 0.000 0.985 157 L HN 0.580 nan 8.230 nan 0.000 0.451 158 G N 0.426 109.201 108.800 -0.041 0.000 2.132 158 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.228 158 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.228 158 G C -0.055 174.845 174.900 0.000 0.000 1.000 158 G CA -0.197 44.907 45.100 0.006 0.000 0.693 158 G HN 0.214 nan 8.290 nan 0.000 0.515 159 L N 0.385 121.559 121.223 -0.083 0.000 2.334 159 L HA 0.583 4.922 4.340 -0.002 0.000 0.272 159 L C -0.138 176.673 176.870 -0.097 0.000 1.020 159 L CA -1.174 53.565 54.840 -0.168 0.000 0.812 159 L CB 1.231 43.159 42.059 -0.219 0.000 1.264 159 L HN -0.008 nan 8.230 nan 0.000 0.439 160 D N 1.202 121.565 120.400 -0.060 0.000 2.193 160 D HA 0.692 5.331 4.640 -0.002 0.000 0.249 160 D C -0.504 175.876 176.300 0.134 0.000 1.034 160 D CA 0.014 54.037 54.000 0.038 0.000 0.902 160 D CB 2.327 43.207 40.800 0.134 0.000 1.182 160 D HN 0.616 nan 8.370 nan 0.000 0.436 161 A N 0.731 123.602 122.820 0.085 0.000 2.586 161 A HA 0.633 4.952 4.320 -0.002 0.000 0.290 161 A C -1.716 175.941 177.584 0.122 0.000 1.086 161 A CA -0.667 51.484 52.037 0.190 0.000 0.665 161 A CB 1.923 20.961 19.000 0.063 0.000 1.279 161 A HN 0.352 nan 8.150 nan 0.000 0.423 162 V N 1.315 121.346 119.914 0.194 0.000 2.752 162 V HA 0.695 4.814 4.120 -0.002 0.000 0.302 162 V C -2.988 173.171 176.094 0.109 0.000 1.133 162 V CA -1.701 60.668 62.300 0.115 0.000 0.919 162 V CB 2.689 34.596 31.823 0.140 0.000 1.026 162 V HN 0.782 nan 8.190 nan 0.000 0.429 163 P HA 0.513 nan 4.420 nan 0.000 0.285 163 P C -0.958 176.379 177.300 0.062 0.000 1.259 163 P CA -0.116 63.005 63.100 0.035 0.000 0.794 163 P CB 0.974 32.670 31.700 -0.006 0.000 0.940 164 I N 2.455 123.061 120.570 0.061 0.000 2.418 164 I HA 0.283 4.452 4.170 -0.002 0.000 0.287 164 I C 1.090 177.332 176.117 0.208 0.000 1.008 164 I CA -0.312 61.055 61.300 0.113 0.000 1.104 164 I CB 2.358 40.413 38.000 0.092 0.000 1.264 164 I HN 0.338 nan 8.210 nan 0.000 0.438 165 E N 3.534 123.858 120.200 0.207 0.000 2.473 165 E HA 0.127 4.476 4.350 -0.002 0.000 0.204 165 E C 1.295 177.917 176.600 0.037 0.000 0.994 165 E CA -0.171 56.353 56.400 0.207 0.000 0.945 165 E CB 0.646 30.430 29.700 0.139 0.000 0.990 165 E HN 0.819 nan 8.360 nan 0.000 0.493 166 G N 1.805 110.625 108.800 0.033 0.000 3.008 166 G HA2 0.313 4.272 3.960 -0.002 0.000 0.272 166 G HA3 0.313 4.272 3.960 -0.002 0.000 0.272 166 G C -0.544 173.924 174.900 -0.721 0.000 0.764 166 G CA 0.016 44.931 45.100 -0.308 0.000 2.029 166 G HN 0.149 nan 8.290 nan 0.000 0.587 167 F N -0.953 118.365 119.950 -1.053 0.000 2.678 167 F HA 0.528 5.054 4.527 -0.002 0.000 0.308 167 F C -1.519 174.048 175.800 -0.389 0.000 1.118 167 F CA -2.125 55.458 58.000 -0.695 0.000 0.959 167 F CB 1.427 40.273 39.000 -0.257 0.000 1.305 167 F HN 0.022 nan 8.300 nan 0.000 0.443 168 D N 2.157 122.522 120.400 -0.059 0.000 2.365 168 D HA 0.453 5.091 4.640 -0.002 0.000 0.237 168 D C 0.950 177.259 176.300 0.015 0.000 1.190 168 D CA 0.379 54.374 54.000 -0.009 0.000 0.867 168 D CB 1.711 42.612 40.800 0.170 0.000 1.050 168 D HN 0.853 nan 8.370 nan 0.000 0.491 169 A N 3.846 126.528 122.820 -0.229 0.000 2.015 169 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 169 A C 2.037 179.688 177.584 0.111 0.000 1.163 169 A CA 1.592 53.644 52.037 0.025 0.000 0.646 169 A CB -0.262 18.677 19.000 -0.102 0.000 0.806 169 A HN 0.609 nan 8.150 nan 0.000 0.448 170 A N -0.053 122.802 122.820 0.059 0.000 1.929 170 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 170 A C 2.082 179.720 177.584 0.090 0.000 1.176 170 A CA 1.361 53.438 52.037 0.066 0.000 0.628 170 A CB -0.469 18.556 19.000 0.042 0.000 0.816 170 A HN 0.482 nan 8.150 nan 0.000 0.444 171 I N -0.618 120.017 120.570 0.109 0.000 2.233 171 I HA -0.195 3.974 4.170 -0.002 0.000 0.243 171 I C 2.466 178.672 176.117 0.148 0.000 1.093 171 I CA 0.862 62.229 61.300 0.112 0.000 1.380 171 I CB -0.248 37.822 38.000 0.117 0.000 1.067 171 I HN 0.300 nan 8.210 nan 0.000 0.413 172 L N 0.560 121.913 121.223 0.216 0.000 2.046 172 L HA -0.269 4.070 4.340 -0.002 0.000 0.208 172 L C 2.130 179.156 176.870 0.261 0.000 1.077 172 L CA 1.765 56.765 54.840 0.267 0.000 0.747 172 L CB -0.540 41.698 42.059 0.298 0.000 0.896 172 L HN 0.287 nan 8.230 nan 0.000 0.432 173 D N -0.057 120.463 120.400 0.199 0.000 2.123 173 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 173 D C 2.111 178.491 176.300 0.133 0.000 0.992 173 D CA 1.521 55.616 54.000 0.159 0.000 0.833 173 D CB 0.015 40.886 40.800 0.118 0.000 0.954 173 D HN 0.369 nan 8.370 nan 0.000 0.455 174 A N 0.347 123.227 122.820 0.100 0.000 2.014 174 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 174 A C 2.048 179.647 177.584 0.025 0.000 1.163 174 A CA 1.424 53.494 52.037 0.056 0.000 0.652 174 A CB -0.334 18.689 19.000 0.039 0.000 0.808 174 A HN 0.119 nan 8.150 nan 0.000 0.449 175 E N -0.784 119.439 120.200 0.039 0.000 2.152 175 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 175 E C 0.504 176.914 176.600 -0.316 0.000 0.983 175 E CA 1.075 57.408 56.400 -0.112 0.000 0.818 175 E CB -0.288 29.372 29.700 -0.067 0.000 0.758 175 E HN 0.568 nan 8.360 nan 0.000 0.467 176 F N -0.895 119.055 119.950 0.000 0.000 2.708 176 F HA 0.367 4.893 4.527 -0.002 0.000 0.300 176 F C 1.392 177.182 175.800 -0.015 0.000 1.118 176 F CA 0.195 58.187 58.000 -0.013 0.000 1.307 176 F CB 1.042 40.029 39.000 -0.023 0.000 0.986 176 F HN 0.159 nan 8.300 nan 0.000 0.522 177 G N 0.870 109.721 108.800 0.085 0.000 2.186 177 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.266 177 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.266 177 G C 0.560 175.502 174.900 0.070 0.000 0.982 177 G CA 0.258 45.393 45.100 0.058 0.000 0.670 177 G HN 0.332 nan 8.290 nan 0.000 0.533 178 L N -1.485 119.798 121.223 0.101 0.000 2.473 178 L HA 0.333 4.672 4.340 -0.002 0.000 0.265 178 L C 1.639 178.549 176.870 0.068 0.000 1.243 178 L CA 1.150 56.045 54.840 0.092 0.000 0.822 178 L CB 0.421 42.545 42.059 0.109 0.000 1.101 178 L HN 0.511 nan 8.230 nan 0.000 0.507 179 K N -0.443 119.989 120.400 0.054 0.000 3.409 179 K HA -0.254 4.065 4.320 -0.002 0.000 0.416 179 K C 1.270 177.867 176.600 -0.005 0.000 0.454 179 K CA 1.540 57.837 56.287 0.016 0.000 1.833 179 K CB -1.023 31.492 32.500 0.024 0.000 0.856 179 K HN 0.614 nan 8.250 nan 0.000 0.446 180 E N 0.761 120.968 120.200 0.011 0.000 2.112 180 E HA 0.070 4.419 4.350 -0.002 0.000 0.190 180 E C 1.190 177.789 176.600 -0.003 0.000 0.979 180 E CA 1.567 57.969 56.400 0.003 0.000 0.814 180 E CB 0.086 29.794 29.700 0.013 0.000 0.762 180 E HN 0.464 nan 8.360 nan 0.000 0.460 181 K N -1.111 119.303 120.400 0.022 0.000 2.486 181 K HA 0.126 4.445 4.320 -0.002 0.000 0.194 181 K C 0.638 177.195 176.600 -0.072 0.000 1.033 181 K CA 0.597 56.911 56.287 0.046 0.000 1.004 181 K CB 0.520 33.092 32.500 0.120 0.000 0.798 181 K HN 0.237 nan 8.250 nan 0.000 0.495 182 G N 0.184 108.887 108.800 -0.162 0.000 2.131 182 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.201 182 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.201 182 G C -0.630 173.866 174.900 -0.673 0.000 1.000 182 G CA -0.413 44.441 45.100 -0.411 0.000 0.680 182 G HN 0.204 nan 8.290 nan 0.000 0.514 183 Y N -0.434 119.796 120.300 -0.118 0.000 2.605 183 Y HA 0.765 5.314 4.550 -0.002 0.000 0.343 183 Y C 0.501 176.369 175.900 -0.053 0.000 1.036 183 Y CA -0.303 57.730 58.100 -0.112 0.000 1.065 183 Y CB 2.257 40.627 38.460 -0.150 0.000 1.288 183 Y HN 0.429 nan 8.280 nan 0.000 0.481 184 T N -1.896 112.748 114.554 0.150 0.000 2.971 184 T HA 0.475 4.824 4.350 -0.002 0.000 0.304 184 T C -0.709 174.074 174.700 0.139 0.000 1.038 184 T CA -1.193 60.977 62.100 0.116 0.000 1.007 184 T CB 1.087 70.004 68.868 0.081 0.000 1.055 184 T HN 0.694 nan 8.240 nan 0.000 0.451 185 S N 2.832 118.629 115.700 0.161 0.000 2.562 185 S HA 0.434 4.902 4.470 -0.002 0.000 0.281 185 S C 0.641 175.426 174.600 0.309 0.000 1.333 185 S CA -0.793 57.528 58.200 0.202 0.000 1.052 185 S CB 0.438 63.775 63.200 0.228 0.000 0.884 185 S HN 0.722 nan 8.310 nan 0.000 0.506 186 L N 1.834 123.232 121.223 0.292 0.000 2.638 186 L HA 0.356 4.695 4.340 -0.002 0.000 0.195 186 L C -0.511 176.567 176.870 0.347 0.000 1.065 186 L CA -0.003 55.019 54.840 0.302 0.000 0.859 186 L CB 0.288 42.461 42.059 0.189 0.000 1.269 186 L HN 0.525 nan 8.230 nan 0.000 0.484 187 V N 0.270 120.257 119.914 0.122 0.000 2.789 187 V HA 0.455 4.574 4.120 -0.002 0.000 0.311 187 V C -0.622 175.420 176.094 -0.086 0.000 1.073 187 V CA -0.742 61.560 62.300 0.004 0.000 0.921 187 V CB 2.665 34.309 31.823 -0.299 0.000 1.009 187 V HN -0.196 nan 8.190 nan 0.000 0.426 188 V N 3.837 123.621 119.914 -0.217 0.000 2.417 188 V HA 0.567 4.685 4.120 -0.002 0.000 0.291 188 V C -0.503 175.555 176.094 -0.061 0.000 1.024 188 V CA -0.494 61.656 62.300 -0.251 0.000 0.861 188 V CB 1.941 33.475 31.823 -0.482 0.000 0.985 188 V HN 0.639 nan 8.190 nan 0.000 0.436 189 V N 7.178 127.103 119.914 0.019 0.000 2.385 189 V HA 0.349 4.468 4.120 -0.002 0.000 0.277 189 V C -2.622 173.508 176.094 0.059 0.000 1.012 189 V CA -1.705 60.657 62.300 0.102 0.000 0.832 189 V CB 1.721 33.714 31.823 0.283 0.000 1.028 189 V HN 0.707 nan 8.190 nan 0.000 0.436 190 P HA 0.360 nan 4.420 nan 0.000 0.280 190 P C -0.730 176.460 177.300 -0.183 0.000 1.244 190 P CA -0.036 62.953 63.100 -0.184 0.000 0.784 190 P CB 1.300 32.803 31.700 -0.328 0.000 0.913 191 V N 2.603 122.391 119.914 -0.211 0.000 2.680 191 V HA 0.921 5.040 4.120 -0.002 0.000 0.309 191 V C 0.662 176.645 176.094 -0.186 0.000 1.052 191 V CA 0.033 62.268 62.300 -0.109 0.000 0.908 191 V CB 1.469 33.279 31.823 -0.021 0.000 1.001 191 V HN 0.904 nan 8.190 nan 0.000 0.431 192 G N 2.487 111.249 108.800 -0.064 0.000 2.566 192 G HA2 0.269 4.228 3.960 -0.002 0.000 0.138 192 G HA3 0.269 4.228 3.960 -0.002 0.000 0.138 192 G C -1.439 173.425 174.900 -0.060 0.000 1.133 192 G CA -0.555 44.521 45.100 -0.041 0.000 1.037 192 G HN 0.624 nan 8.290 nan 0.000 0.491 193 H N 0.835 120.115 119.070 0.349 0.000 2.637 193 H HA 0.418 4.973 4.556 -0.002 0.000 0.363 193 H C -0.401 175.087 175.328 0.267 0.000 1.131 193 H CA -0.358 55.847 56.048 0.262 0.000 1.183 193 H CB 1.686 31.512 29.762 0.106 0.000 1.637 193 H HN 0.794 nan 8.280 nan 0.000 0.531 194 H N 0.644 119.823 119.070 0.180 0.000 2.615 194 H HA 0.280 4.835 4.556 -0.002 0.000 0.363 194 H C -0.389 174.968 175.328 0.048 0.000 1.148 194 H CA -0.496 55.552 56.048 0.000 0.000 1.401 194 H CB 0.768 30.523 29.762 -0.011 0.000 1.461 194 H HN 0.511 nan 8.280 nan 0.000 0.588 195 S N 0.968 116.649 115.700 -0.031 0.000 2.713 195 S HA 0.229 4.698 4.470 -0.002 0.000 0.283 195 S C 1.586 176.148 174.600 -0.063 0.000 1.161 195 S CA -0.334 57.822 58.200 -0.074 0.000 0.999 195 S CB 1.273 64.477 63.200 0.006 0.000 1.039 195 S HN 0.710 nan 8.310 nan 0.000 0.548 196 V N -2.102 117.762 119.914 -0.083 0.000 3.026 196 V HA -0.026 4.093 4.120 -0.002 0.000 0.265 196 V C 0.902 176.921 176.094 -0.126 0.000 1.121 196 V CA 1.419 63.668 62.300 -0.084 0.000 1.142 196 V CB -1.448 30.324 31.823 -0.084 0.000 0.730 196 V HN 0.829 nan 8.190 nan 0.000 0.503 197 E N 0.986 121.130 120.200 -0.093 0.000 2.335 197 E HA 0.184 4.533 4.350 -0.002 0.000 0.191 197 E C -0.158 176.382 176.600 -0.100 0.000 1.077 197 E CA 0.072 56.395 56.400 -0.129 0.000 1.010 197 E CB -0.051 29.650 29.700 0.002 0.000 1.141 197 E HN 0.585 nan 8.360 nan 0.000 0.452 198 D N -0.572 119.765 120.400 -0.106 0.000 2.427 198 D HA 0.121 4.760 4.640 -0.002 0.000 0.226 198 D C -0.082 176.169 176.300 -0.082 0.000 1.076 198 D CA -0.554 53.451 54.000 0.009 0.000 0.849 198 D CB 0.320 41.183 40.800 0.106 0.000 1.052 198 D HN -0.057 nan 8.370 nan 0.000 0.515 199 F N 1.952 121.909 119.950 0.011 0.000 2.259 199 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 199 F C 2.238 178.020 175.800 -0.031 0.000 1.088 199 F CA 0.300 58.295 58.000 -0.009 0.000 1.358 199 F CB -0.234 38.764 39.000 -0.003 0.000 1.040 199 F HN 0.347 nan 8.300 nan 0.000 0.505 200 N N 0.699 119.501 118.700 0.169 0.000 2.453 200 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 200 N C 1.721 177.167 175.510 -0.107 0.000 1.041 200 N CA 0.940 54.052 53.050 0.104 0.000 0.900 200 N CB -0.112 38.496 38.487 0.201 0.000 0.961 200 N HN 0.235 nan 8.380 nan 0.000 0.443 201 A N -0.890 121.760 122.820 -0.283 0.000 2.016 201 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 201 A C 2.024 179.384 177.584 -0.373 0.000 1.162 201 A CA 1.695 53.322 52.037 -0.683 0.000 0.662 201 A CB -0.484 18.143 19.000 -0.622 0.000 0.812 201 A HN 0.460 nan 8.150 nan 0.000 0.450 202 T N -2.571 111.871 114.554 -0.188 0.000 3.037 202 T HA 0.340 4.689 4.350 -0.002 0.000 0.252 202 T C 0.491 175.152 174.700 -0.066 0.000 1.073 202 T CA -0.263 61.770 62.100 -0.111 0.000 1.091 202 T CB -0.251 68.574 68.868 -0.072 0.000 0.935 202 T HN 0.084 nan 8.240 nan 0.000 0.488 203 L N 3.237 124.434 121.223 -0.044 0.000 2.456 203 L HA 0.361 4.700 4.340 -0.002 0.000 0.272 203 L C -2.069 174.785 176.870 -0.028 0.000 1.189 203 L CA -1.641 53.193 54.840 -0.010 0.000 0.846 203 L CB 0.127 42.200 42.059 0.024 0.000 1.111 203 L HN 0.049 nan 8.230 nan 0.000 0.475 204 P HA 0.190 nan 4.420 nan 0.000 0.274 204 P C -1.267 176.030 177.300 -0.004 0.000 1.237 204 P CA -0.650 62.442 63.100 -0.013 0.000 0.793 204 P CB 0.512 32.207 31.700 -0.007 0.000 0.977 205 K N 0.606 121.005 120.400 -0.003 0.000 2.218 205 K HA 0.461 4.780 4.320 -0.002 0.000 0.276 205 K C -0.325 176.280 176.600 0.008 0.000 1.022 205 K CA -0.151 56.141 56.287 0.007 0.000 0.946 205 K CB 0.352 32.857 32.500 0.007 0.000 1.000 205 K HN 0.323 nan 8.250 nan 0.000 0.468 206 S N 3.430 119.137 115.700 0.012 0.000 2.707 206 S HA 0.550 5.019 4.470 -0.002 0.000 0.303 206 S C -1.462 173.145 174.600 0.012 0.000 1.132 206 S CA -0.906 57.300 58.200 0.010 0.000 1.046 206 S CB 0.440 63.646 63.200 0.009 0.000 1.004 206 S HN 0.526 nan 8.310 nan 0.000 0.483 207 R N 3.115 123.621 120.500 0.010 0.000 2.698 207 R HA 0.457 4.796 4.340 -0.002 0.000 0.275 207 R C -0.803 175.502 176.300 0.010 0.000 1.001 207 R CA -0.799 55.308 56.100 0.011 0.000 0.896 207 R CB 1.125 31.432 30.300 0.012 0.000 1.218 207 R HN 0.639 nan 8.270 nan 0.000 0.462 208 L N 2.894 124.123 121.223 0.010 0.000 2.483 208 L HA 0.184 4.523 4.340 -0.002 0.000 0.275 208 L C -1.560 175.315 176.870 0.009 0.000 1.220 208 L CA -1.368 53.477 54.840 0.009 0.000 0.833 208 L CB -0.065 42.000 42.059 0.010 0.000 1.102 208 L HN 0.243 nan 8.230 nan 0.000 0.490 209 P HA 0.075 nan 4.420 nan 0.000 0.272 209 P C -0.154 177.151 177.300 0.008 0.000 1.223 209 P CA -0.367 62.737 63.100 0.007 0.000 0.784 209 P CB 0.526 32.230 31.700 0.006 0.000 0.923 210 Q N 1.009 120.814 119.800 0.008 0.000 2.224 210 Q HA -0.182 4.157 4.340 -0.002 0.000 0.203 210 Q C 1.386 177.391 176.000 0.009 0.000 0.970 210 Q CA 1.630 57.439 55.803 0.009 0.000 0.865 210 Q CB -0.519 28.224 28.738 0.009 0.000 0.922 210 Q HN 0.615 nan 8.270 nan 0.000 0.445 211 N N -0.066 118.639 118.700 0.008 0.000 2.443 211 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 211 N C 1.302 176.817 175.510 0.008 0.000 1.037 211 N CA 1.009 54.064 53.050 0.008 0.000 0.896 211 N CB -0.033 38.458 38.487 0.007 0.000 0.959 211 N HN 0.240 nan 8.380 nan 0.000 0.442 212 I N -0.356 120.219 120.570 0.008 0.000 2.947 212 I HA -0.061 4.108 4.170 -0.002 0.000 0.263 212 I C 1.848 177.971 176.117 0.010 0.000 1.130 212 I CA 1.088 62.393 61.300 0.009 0.000 1.448 212 I CB -0.177 37.828 38.000 0.008 0.000 1.222 212 I HN 0.322 nan 8.210 nan 0.000 0.453 213 T N -1.102 113.458 114.554 0.011 0.000 3.081 213 T HA 0.185 4.534 4.350 -0.002 0.000 0.255 213 T C 0.452 175.161 174.700 0.014 0.000 1.113 213 T CA 0.179 62.287 62.100 0.013 0.000 1.082 213 T CB 0.026 68.902 68.868 0.013 0.000 0.939 213 T HN 0.057 nan 8.240 nan 0.000 0.506 214 L N 1.160 122.391 121.223 0.013 0.000 2.365 214 L HA 0.621 4.960 4.340 -0.002 0.000 0.273 214 L C -1.216 175.661 176.870 0.013 0.000 1.000 214 L CA -0.452 54.396 54.840 0.014 0.000 0.819 214 L CB 2.416 44.483 42.059 0.013 0.000 1.284 214 L HN -0.000 nan 8.230 nan 0.000 0.418 215 T N 3.037 117.599 114.554 0.014 0.000 2.848 215 T HA 0.412 4.761 4.350 -0.002 0.000 0.285 215 T C -1.071 173.637 174.700 0.013 0.000 0.995 215 T CA -0.562 61.546 62.100 0.013 0.000 0.970 215 T CB 1.536 70.412 68.868 0.013 0.000 0.976 215 T HN 0.497 nan 8.240 nan 0.000 0.441 216 E N 2.054 122.261 120.200 0.012 0.000 2.171 216 E HA 0.634 4.983 4.350 -0.002 0.000 0.271 216 E C -0.370 176.237 176.600 0.012 0.000 0.916 216 E CA -0.792 55.615 56.400 0.012 0.000 0.774 216 E CB 1.953 31.660 29.700 0.011 0.000 1.128 216 E HN 0.474 nan 8.360 nan 0.000 0.403 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556