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 2d4g_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYGIVLFPSK KLQDLANSYR KRYDPSYSLI PPHLTLRASF ECAEEKADQL DATA SEQUENCE VSHLRNIAKE SHPLVLKXTK YSSFAPVNNV IYIKAEPTEE LKTLNEKLYT DATA SEQUENCE GVLAGEQEYN FVPHVTVGQN LSDDEHSDVL GQLKXQEVSH EEIVDRFHLL DATA SEQUENCE YQLENGSWTV YETFLLG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.350 176.600 -0.417 0.000 0.988 2 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 2 K CB 0.000 32.347 32.500 -0.256 0.000 1.064 3 Y N -0.884 119.281 120.300 -0.226 0.000 2.576 3 Y HA 0.719 5.269 4.550 -0.001 0.000 0.346 3 Y C 0.666 176.482 175.900 -0.140 0.000 1.018 3 Y CA -0.569 57.414 58.100 -0.195 0.000 1.050 3 Y CB 2.734 40.802 38.460 -0.654 0.000 1.280 3 Y HN 0.671 nan 8.280 nan 0.000 0.474 4 G N 1.368 110.266 108.800 0.164 0.000 2.659 4 G HA2 0.694 4.654 3.960 -0.001 0.000 0.296 4 G HA3 0.694 4.654 3.960 -0.001 0.000 0.296 4 G C -1.927 172.994 174.900 0.035 0.000 1.369 4 G CA -0.737 44.310 45.100 -0.088 0.000 0.937 4 G HN 0.503 nan 8.290 nan 0.000 0.485 5 I N 1.686 122.255 120.570 -0.002 0.000 2.410 5 I HA 0.516 4.685 4.170 -0.001 0.000 0.286 5 I C 0.082 176.150 176.117 -0.082 0.000 1.009 5 I CA -0.943 60.371 61.300 0.024 0.000 1.111 5 I CB 1.624 39.579 38.000 -0.075 0.000 1.262 5 I HN 0.461 nan 8.210 nan 0.000 0.443 6 V N 4.360 124.227 119.914 -0.078 0.000 3.165 6 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 6 V C -1.104 174.930 176.094 -0.100 0.000 1.267 6 V CA -0.943 61.256 62.300 -0.169 0.000 1.067 6 V CB 2.430 34.025 31.823 -0.379 0.000 1.082 6 V HN 0.495 nan 8.190 nan 0.000 0.451 7 L N 0.874 122.034 121.223 -0.104 0.000 2.346 7 L HA 0.617 4.956 4.340 -0.001 0.000 0.276 7 L C -1.326 175.511 176.870 -0.055 0.000 1.006 7 L CA -0.226 54.629 54.840 0.026 0.000 0.817 7 L CB 2.020 44.141 42.059 0.104 0.000 1.272 7 L HN 0.614 nan 8.230 nan 0.000 0.421 8 F N 3.766 123.832 119.950 0.194 0.000 2.375 8 F HA 0.399 4.926 4.527 -0.000 0.000 0.361 8 F C -1.690 174.180 175.800 0.116 0.000 1.117 8 F CA -1.872 56.183 58.000 0.092 0.000 1.037 8 F CB 1.651 40.620 39.000 -0.052 0.000 1.192 8 F HN 0.295 nan 8.300 nan 0.000 0.452 9 P HA 0.135 nan 4.420 nan 0.000 0.279 9 P C -0.401 177.002 177.300 0.172 0.000 1.282 9 P CA -0.423 62.798 63.100 0.202 0.000 0.788 9 P CB 0.878 32.672 31.700 0.156 0.000 1.139 10 S N -0.664 115.135 115.700 0.165 0.000 2.563 10 S HA -0.072 4.397 4.470 -0.001 0.000 0.269 10 S C 1.359 176.011 174.600 0.088 0.000 1.364 10 S CA 0.018 58.298 58.200 0.135 0.000 1.010 10 S CB 0.148 63.453 63.200 0.176 0.000 0.877 10 S HN 0.633 nan 8.310 nan 0.000 0.549 11 K N 1.250 121.688 120.400 0.064 0.000 2.097 11 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 11 K C 2.151 178.769 176.600 0.029 0.000 1.049 11 K CA 1.567 57.875 56.287 0.034 0.000 0.933 11 K CB -0.285 32.229 32.500 0.024 0.000 0.717 11 K HN 0.728 nan 8.250 nan 0.000 0.442 12 K N 0.495 120.925 120.400 0.050 0.000 2.103 12 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 12 K C 2.087 178.657 176.600 -0.051 0.000 1.048 12 K CA 1.206 57.517 56.287 0.040 0.000 0.930 12 K CB -0.057 32.517 32.500 0.124 0.000 0.716 12 K HN 0.176 nan 8.250 nan 0.000 0.444 13 L N 1.400 122.549 121.223 -0.123 0.000 2.127 13 L HA -0.053 4.286 4.340 -0.001 0.000 0.203 13 L C 2.084 178.915 176.870 -0.065 0.000 1.080 13 L CA 1.406 56.096 54.840 -0.251 0.000 0.768 13 L CB -0.386 41.464 42.059 -0.348 0.000 0.924 13 L HN 0.184 nan 8.230 nan 0.000 0.444 14 Q N -0.416 119.384 119.800 -0.001 0.000 2.061 14 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 14 Q C 1.777 177.803 176.000 0.043 0.000 0.984 14 Q CA 1.838 57.666 55.803 0.042 0.000 0.846 14 Q CB -0.240 28.523 28.738 0.041 0.000 0.902 14 Q HN 0.527 nan 8.270 nan 0.000 0.421 15 D N 0.861 121.273 120.400 0.020 0.000 2.104 15 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 15 D C 1.860 178.163 176.300 0.005 0.000 0.994 15 D CA 0.707 54.717 54.000 0.016 0.000 0.830 15 D CB -0.282 40.520 40.800 0.003 0.000 0.959 15 D HN 0.165 nan 8.370 nan 0.000 0.452 16 L N 0.781 122.006 121.223 0.003 0.000 1.989 16 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 16 L C 2.218 179.142 176.870 0.091 0.000 1.071 16 L CA 1.896 56.750 54.840 0.023 0.000 0.749 16 L CB -0.476 41.601 42.059 0.029 0.000 0.890 16 L HN -0.039 nan 8.230 nan 0.000 0.431 17 A N -0.047 122.849 122.820 0.127 0.000 1.902 17 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 17 A C 1.934 179.627 177.584 0.181 0.000 1.181 17 A CA 2.079 54.242 52.037 0.211 0.000 0.623 17 A CB -0.965 18.132 19.000 0.161 0.000 0.818 17 A HN 0.678 nan 8.150 nan 0.000 0.443 18 N N 0.153 118.930 118.700 0.127 0.000 2.289 18 N HA -0.149 4.590 4.740 -0.001 0.000 0.184 18 N C 1.835 177.329 175.510 -0.027 0.000 1.016 18 N CA 1.175 54.310 53.050 0.143 0.000 0.872 18 N CB -0.111 38.503 38.487 0.213 0.000 0.973 18 N HN 0.661 nan 8.380 nan 0.000 0.433 19 S N -0.425 115.197 115.700 -0.130 0.000 2.469 19 S HA -0.116 4.354 4.470 -0.001 0.000 0.238 19 S C 1.223 175.546 174.600 -0.462 0.000 0.998 19 S CA 0.776 58.780 58.200 -0.326 0.000 0.957 19 S CB -0.230 62.704 63.200 -0.444 0.000 0.764 19 S HN 0.359 nan 8.310 nan 0.000 0.514 20 Y N 1.018 121.275 120.300 -0.072 0.000 2.559 20 Y HA 0.442 4.992 4.550 -0.000 0.000 0.279 20 Y C 2.552 178.367 175.900 -0.141 0.000 1.117 20 Y CA -0.520 57.530 58.100 -0.083 0.000 1.263 20 Y CB -0.200 38.297 38.460 0.062 0.000 1.230 20 Y HN 0.106 nan 8.280 nan 0.000 0.528 21 R N 0.628 121.168 120.500 0.067 0.000 2.096 21 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 21 R C 2.140 178.217 176.300 -0.373 0.000 1.127 21 R CA 1.498 57.609 56.100 0.020 0.000 0.968 21 R CB -0.214 30.213 30.300 0.211 0.000 0.861 21 R HN 0.203 nan 8.270 nan 0.000 0.440 22 K N 0.998 120.909 120.400 -0.816 0.000 2.127 22 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 22 K C 1.950 178.146 176.600 -0.674 0.000 1.047 22 K CA 1.607 57.077 56.287 -1.362 0.000 0.927 22 K CB 0.099 32.053 32.500 -0.911 0.000 0.716 22 K HN 0.170 nan 8.250 nan 0.000 0.450 23 R N -1.390 118.771 120.500 -0.565 0.000 2.075 23 R HA -0.026 4.314 4.340 -0.001 0.000 0.220 23 R C 1.602 177.637 176.300 -0.442 0.000 1.118 23 R CA 1.132 56.857 56.100 -0.626 0.000 0.986 23 R CB -0.048 29.584 30.300 -1.113 0.000 0.884 23 R HN 0.239 nan 8.270 nan 0.000 0.439 24 Y N -0.193 120.097 120.300 -0.017 0.000 2.467 24 Y HA 0.263 4.812 4.550 -0.000 0.000 0.250 24 Y C -0.036 175.902 175.900 0.063 0.000 1.155 24 Y CA -0.955 57.160 58.100 0.026 0.000 1.249 24 Y CB 0.320 38.797 38.460 0.028 0.000 1.146 24 Y HN -0.114 nan 8.280 nan 0.000 0.524 25 D N 0.517 121.026 120.400 0.182 0.000 2.440 25 D HA 0.269 4.909 4.640 -0.001 0.000 0.239 25 D C -2.239 174.186 176.300 0.209 0.000 1.084 25 D CA -2.595 51.530 54.000 0.208 0.000 0.843 25 D CB 2.133 43.073 40.800 0.233 0.000 1.097 25 D HN -0.095 nan 8.370 nan 0.000 0.531 26 P HA -0.043 nan 4.420 nan 0.000 0.222 26 P C 0.929 178.354 177.300 0.208 0.000 1.147 26 P CA 0.681 63.889 63.100 0.180 0.000 0.790 26 P CB 0.415 32.206 31.700 0.150 0.000 0.780 27 S N -2.025 113.815 115.700 0.234 0.000 2.561 27 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 27 S C 1.458 176.212 174.600 0.258 0.000 0.977 27 S CA 0.013 58.362 58.200 0.248 0.000 0.926 27 S CB -1.030 62.336 63.200 0.278 0.000 0.769 27 S HN 0.169 nan 8.310 nan 0.000 0.533 28 Y N 3.493 123.870 120.300 0.128 0.000 2.062 28 Y HA -0.320 4.229 4.550 -0.002 0.000 0.276 28 Y C 2.387 178.338 175.900 0.085 0.000 1.189 28 Y CA 1.760 59.920 58.100 0.099 0.000 1.130 28 Y CB -0.730 37.770 38.460 0.068 0.000 0.959 28 Y HN 0.368 nan 8.280 nan 0.000 0.499 29 S N -1.186 114.522 115.700 0.013 0.000 2.593 29 S HA 0.109 4.579 4.470 -0.001 0.000 0.217 29 S C 1.432 176.020 174.600 -0.020 0.000 0.966 29 S CA 0.501 58.641 58.200 -0.101 0.000 0.914 29 S CB -0.489 62.709 63.200 -0.004 0.000 0.776 29 S HN 0.487 nan 8.310 nan 0.000 0.523 30 L N 0.304 121.565 121.223 0.064 0.000 2.515 30 L HA 0.621 4.960 4.340 -0.001 0.000 0.223 30 L C 0.546 177.522 176.870 0.176 0.000 1.079 30 L CA 0.184 55.100 54.840 0.127 0.000 0.857 30 L CB 0.319 42.504 42.059 0.211 0.000 1.050 30 L HN 0.390 nan 8.230 nan 0.000 0.476 31 I N -0.004 120.650 120.570 0.140 0.000 2.746 31 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 31 I C -2.754 173.458 176.117 0.158 0.000 1.600 31 I CA -1.377 60.012 61.300 0.148 0.000 1.019 31 I CB 2.716 40.803 38.000 0.144 0.000 1.426 31 I HN -0.227 nan 8.210 nan 0.000 0.460 32 P HA 0.315 nan 4.420 nan 0.000 0.274 32 P C -2.696 174.801 177.300 0.328 0.000 1.246 32 P CA -1.361 61.797 63.100 0.096 0.000 0.795 32 P CB -0.412 31.202 31.700 -0.144 0.000 1.006 33 P HA -0.034 nan 4.420 nan 0.000 0.261 33 P C -0.489 177.003 177.300 0.320 0.000 1.165 33 P CA 1.179 64.403 63.100 0.206 0.000 0.759 33 P CB -0.307 31.477 31.700 0.140 0.000 0.772 34 H N 0.986 120.148 119.070 0.152 0.000 2.966 34 H HA 0.742 5.298 4.556 -0.001 0.000 0.330 34 H C -1.667 173.638 175.328 -0.038 0.000 1.292 34 H CA -1.302 54.785 56.048 0.065 0.000 1.127 34 H CB 0.936 30.666 29.762 -0.054 0.000 1.863 34 H HN 0.253 nan 8.280 nan 0.000 0.543 35 L N 1.813 123.031 121.223 -0.009 0.000 2.377 35 L HA 0.397 4.736 4.340 -0.001 0.000 0.270 35 L C -0.631 176.228 176.870 -0.020 0.000 0.991 35 L CA -0.618 54.170 54.840 -0.087 0.000 0.851 35 L CB 1.591 43.637 42.059 -0.022 0.000 1.218 35 L HN 0.924 nan 8.230 nan 0.000 0.420 36 T N 4.782 119.303 114.554 -0.054 0.000 2.819 36 T HA -0.070 4.279 4.350 -0.001 0.000 0.282 36 T C 1.203 175.907 174.700 0.006 0.000 1.013 36 T CA -0.001 62.101 62.100 0.004 0.000 1.159 36 T CB 0.192 69.063 68.868 0.005 0.000 1.007 36 T HN 0.422 nan 8.240 nan 0.000 0.514 37 L N 3.486 124.668 121.223 -0.069 0.000 2.494 37 L HA -0.185 4.154 4.340 -0.001 0.000 0.246 37 L C 1.327 178.124 176.870 -0.122 0.000 1.090 37 L CA 1.859 56.624 54.840 -0.125 0.000 0.848 37 L CB -0.306 41.630 42.059 -0.205 0.000 0.953 37 L HN 0.984 nan 8.230 nan 0.000 0.408 38 R N -2.434 118.001 120.500 -0.109 0.000 2.747 38 R HA 0.723 5.063 4.340 -0.001 0.000 0.272 38 R C -0.926 175.369 176.300 -0.008 0.000 1.032 38 R CA -0.410 55.601 56.100 -0.148 0.000 0.896 38 R CB 0.867 30.874 30.300 -0.489 0.000 1.253 38 R HN 0.485 nan 8.270 nan 0.000 0.461 39 A N 1.205 124.101 122.820 0.126 0.000 2.555 39 A HA 0.290 4.609 4.320 -0.001 0.000 0.233 39 A C 0.334 178.024 177.584 0.177 0.000 1.060 39 A CA 0.263 52.397 52.037 0.162 0.000 0.759 39 A CB -0.207 18.936 19.000 0.237 0.000 0.995 39 A HN 0.802 nan 8.150 nan 0.000 0.506 40 S N 0.638 116.423 115.700 0.141 0.000 2.579 40 S HA 0.579 5.048 4.470 -0.001 0.000 0.275 40 S C -0.244 174.520 174.600 0.273 0.000 1.345 40 S CA 0.281 58.572 58.200 0.152 0.000 1.031 40 S CB 0.063 63.346 63.200 0.137 0.000 0.892 40 S HN 1.426 nan 8.310 nan 0.000 0.529 41 F N -1.614 118.447 119.950 0.186 0.000 2.664 41 F HA 0.670 5.196 4.527 -0.001 0.000 0.317 41 F C -0.525 175.398 175.800 0.205 0.000 1.108 41 F CA -1.357 56.742 58.000 0.165 0.000 0.957 41 F CB 1.359 40.427 39.000 0.113 0.000 1.365 41 F HN 0.519 nan 8.300 nan 0.000 0.475 42 E N 1.853 122.242 120.200 0.315 0.000 1.998 42 E HA 0.314 4.664 4.350 -0.001 0.000 0.257 42 E C -1.206 175.586 176.600 0.320 0.000 1.038 42 E CA -0.448 56.078 56.400 0.210 0.000 0.869 42 E CB 0.708 30.496 29.700 0.147 0.000 1.135 42 E HN 0.753 nan 8.360 nan 0.000 0.430 43 C N 2.617 122.164 119.300 0.411 0.000 2.351 43 C HA 0.704 5.163 4.460 -0.001 0.000 0.359 43 C C 0.467 175.633 174.990 0.292 0.000 1.193 43 C CA -0.553 58.720 59.018 0.425 0.000 2.270 43 C CB 0.232 28.306 27.740 0.556 0.000 2.369 43 C HN 0.745 nan 8.230 nan 0.000 0.553 44 A N 3.125 126.062 122.820 0.193 0.000 2.395 44 A HA 0.266 4.586 4.320 -0.001 0.000 0.286 44 A C 1.221 178.887 177.584 0.137 0.000 1.193 44 A CA 0.375 52.485 52.037 0.121 0.000 0.852 44 A CB -0.137 18.910 19.000 0.079 0.000 1.118 44 A HN 1.059 nan 8.150 nan 0.000 0.524 45 E N 2.179 122.454 120.200 0.126 0.000 2.301 45 E HA -0.306 4.043 4.350 -0.001 0.000 0.202 45 E C 1.177 177.809 176.600 0.052 0.000 1.017 45 E CA 2.067 58.534 56.400 0.112 0.000 0.831 45 E CB -0.035 29.650 29.700 -0.025 0.000 0.742 45 E HN 0.809 nan 8.360 nan 0.000 0.491 46 E N 0.774 120.998 120.200 0.040 0.000 2.435 46 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 46 E C 0.536 177.158 176.600 0.036 0.000 1.029 46 E CA 0.825 57.242 56.400 0.028 0.000 0.865 46 E CB 0.215 29.927 29.700 0.020 0.000 0.833 46 E HN 0.392 nan 8.360 nan 0.000 0.510 47 K N -1.258 119.168 120.400 0.044 0.000 2.981 47 K HA 0.422 4.741 4.320 -0.001 0.000 0.213 47 K C 0.582 177.202 176.600 0.033 0.000 1.154 47 K CA 0.135 56.444 56.287 0.038 0.000 1.111 47 K CB 1.218 33.739 32.500 0.035 0.000 0.975 47 K HN -0.032 nan 8.250 nan 0.000 0.462 48 A N 0.390 123.229 122.820 0.032 0.000 2.132 48 A HA 0.000 4.320 4.320 -0.001 0.000 0.213 48 A C 1.145 178.776 177.584 0.079 0.000 1.154 48 A CA 0.826 52.866 52.037 0.006 0.000 0.753 48 A CB -0.171 18.822 19.000 -0.012 0.000 0.826 48 A HN 0.448 nan 8.150 nan 0.000 0.469 49 D N -0.096 120.356 120.400 0.087 0.000 2.117 49 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 49 D C 2.210 178.561 176.300 0.085 0.000 0.987 49 D CA 1.470 55.530 54.000 0.101 0.000 0.829 49 D CB -0.099 40.745 40.800 0.074 0.000 0.961 49 D HN 0.560 nan 8.370 nan 0.000 0.460 50 Q N 0.320 120.153 119.800 0.055 0.000 1.985 50 Q HA -0.192 4.147 4.340 -0.001 0.000 0.207 50 Q C 2.359 178.398 176.000 0.066 0.000 0.996 50 Q CA 0.972 56.798 55.803 0.039 0.000 0.851 50 Q CB -0.439 28.305 28.738 0.010 0.000 0.921 50 Q HN 0.353 nan 8.270 nan 0.000 0.418 51 L N 0.696 121.951 121.223 0.052 0.000 1.991 51 L HA -0.282 4.057 4.340 -0.001 0.000 0.221 51 L C 2.275 179.206 176.870 0.101 0.000 1.079 51 L CA 1.689 56.559 54.840 0.050 0.000 0.778 51 L CB -0.450 41.605 42.059 -0.008 0.000 0.893 51 L HN 0.140 nan 8.230 nan 0.000 0.437 52 V N -0.119 119.900 119.914 0.175 0.000 2.469 52 V HA -0.276 3.843 4.120 -0.001 0.000 0.251 52 V C 2.574 178.813 176.094 0.242 0.000 1.064 52 V CA 1.909 64.387 62.300 0.297 0.000 1.066 52 V CB -0.373 31.638 31.823 0.314 0.000 0.667 52 V HN 0.535 nan 8.190 nan 0.000 0.461 53 S N -1.452 114.343 115.700 0.159 0.000 2.345 53 S HA -0.210 4.260 4.470 -0.001 0.000 0.219 53 S C 1.912 176.597 174.600 0.140 0.000 1.031 53 S CA 1.430 59.709 58.200 0.131 0.000 0.984 53 S CB -0.549 62.703 63.200 0.087 0.000 0.874 53 S HN 0.755 nan 8.310 nan 0.000 0.451 54 H N 1.167 120.230 119.070 -0.010 0.000 2.353 54 H HA -0.057 4.499 4.556 -0.001 0.000 0.298 54 H C 1.999 177.276 175.328 -0.085 0.000 1.103 54 H CA 1.337 57.354 56.048 -0.052 0.000 1.293 54 H CB -0.129 29.584 29.762 -0.082 0.000 1.372 54 H HN 0.238 nan 8.280 nan 0.000 0.501 55 L N 0.051 121.197 121.223 -0.130 0.000 2.027 55 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 55 L C 2.908 179.625 176.870 -0.254 0.000 1.074 55 L CA 1.066 55.676 54.840 -0.383 0.000 0.745 55 L CB -0.392 41.165 42.059 -0.838 0.000 0.898 55 L HN 0.250 nan 8.230 nan 0.000 0.433 56 R N 0.113 120.616 120.500 0.006 0.000 2.103 56 R HA -0.207 4.133 4.340 -0.001 0.000 0.242 56 R C 2.030 178.381 176.300 0.084 0.000 1.142 56 R CA 2.092 58.311 56.100 0.198 0.000 0.960 56 R CB -0.347 30.087 30.300 0.223 0.000 0.858 56 R HN 0.432 nan 8.270 nan 0.000 0.439 57 N N 0.078 118.814 118.700 0.059 0.000 2.135 57 N HA -0.064 4.675 4.740 -0.001 0.000 0.186 57 N C 1.687 177.210 175.510 0.022 0.000 1.027 57 N CA 0.946 54.026 53.050 0.050 0.000 0.849 57 N CB -0.056 38.480 38.487 0.083 0.000 1.002 57 N HN 0.104 nan 8.380 nan 0.000 0.425 58 I N 0.690 121.246 120.570 -0.025 0.000 2.208 58 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 58 I C 2.123 178.254 176.117 0.024 0.000 1.097 58 I CA 1.060 62.323 61.300 -0.062 0.000 1.363 58 I CB -0.196 37.673 38.000 -0.219 0.000 1.051 58 I HN 0.167 nan 8.210 nan 0.000 0.413 59 A N -0.091 122.788 122.820 0.098 0.000 2.015 59 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 59 A C 2.322 179.924 177.584 0.030 0.000 1.163 59 A CA 1.270 53.393 52.037 0.143 0.000 0.646 59 A CB -0.366 18.659 19.000 0.041 0.000 0.806 59 A HN 0.271 nan 8.150 nan 0.000 0.448 60 K N 0.208 120.614 120.400 0.011 0.000 2.009 60 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 60 K C 0.747 177.310 176.600 -0.060 0.000 1.049 60 K CA 1.494 57.768 56.287 -0.022 0.000 0.929 60 K CB -0.140 32.359 32.500 -0.002 0.000 0.714 60 K HN 0.652 nan 8.250 nan 0.000 0.440 61 E N 0.961 121.140 120.200 -0.034 0.000 2.311 61 E HA 0.104 4.453 4.350 -0.001 0.000 0.198 61 E C -0.096 176.485 176.600 -0.031 0.000 1.115 61 E CA 0.011 56.390 56.400 -0.036 0.000 1.140 61 E CB 0.595 30.299 29.700 0.006 0.000 1.204 61 E HN -0.002 nan 8.360 nan 0.000 0.446 62 S N -0.072 115.578 115.700 -0.083 0.000 2.823 62 S HA 0.642 5.111 4.470 -0.001 0.000 0.316 62 S C -0.780 173.705 174.600 -0.193 0.000 1.116 62 S CA -0.627 57.568 58.200 -0.009 0.000 0.911 62 S CB 1.061 64.296 63.200 0.058 0.000 1.276 62 S HN 0.326 nan 8.310 nan 0.000 0.565 63 H N -0.531 118.570 119.070 0.051 0.000 3.016 63 H HA 0.420 4.975 4.556 -0.001 0.000 0.362 63 H C -2.880 172.482 175.328 0.057 0.000 1.233 63 H CA -1.313 54.763 56.048 0.046 0.000 1.124 63 H CB 0.996 30.778 29.762 0.034 0.000 1.850 63 H HN 0.282 nan 8.280 nan 0.000 0.549 64 P HA -0.063 nan 4.420 nan 0.000 0.262 64 P C -0.728 176.647 177.300 0.125 0.000 1.182 64 P CA 0.156 63.332 63.100 0.126 0.000 0.761 64 P CB 0.418 32.179 31.700 0.103 0.000 0.795 65 L N 3.843 125.135 121.223 0.115 0.000 2.334 65 L HA 0.389 4.728 4.340 -0.001 0.000 0.277 65 L C 0.483 177.404 176.870 0.084 0.000 1.075 65 L CA -0.658 54.241 54.840 0.100 0.000 0.804 65 L CB 0.873 42.995 42.059 0.104 0.000 1.174 65 L HN 0.156 nan 8.230 nan 0.000 0.438 66 V N 4.711 124.665 119.914 0.067 0.000 2.407 66 V HA 0.469 4.588 4.120 -0.001 0.000 0.278 66 V C -0.313 175.816 176.094 0.058 0.000 1.037 66 V CA -0.469 61.863 62.300 0.053 0.000 0.900 66 V CB 1.232 33.075 31.823 0.034 0.000 0.983 66 V HN 0.580 nan 8.190 nan 0.000 0.459 67 L N 6.771 128.033 121.223 0.064 0.000 2.294 67 L HA 0.617 4.956 4.340 -0.001 0.000 0.283 67 L C -0.001 176.908 176.870 0.065 0.000 1.015 67 L CA -0.432 54.454 54.840 0.076 0.000 0.831 67 L CB 1.391 43.515 42.059 0.108 0.000 1.217 67 L HN 0.786 nan 8.230 nan 0.000 0.420 71 K N -0.191 120.088 120.400 -0.202 0.000 3.073 71 K HA 0.566 4.885 4.320 -0.001 0.000 0.300 71 K C -2.137 174.202 176.600 -0.435 0.000 1.082 71 K CA -1.258 54.862 56.287 -0.279 0.000 0.803 71 K CB 0.118 32.532 32.500 -0.143 0.000 1.488 71 K HN 0.058 nan 8.250 nan 0.000 0.372 72 Y N 0.106 120.286 120.300 -0.200 0.000 2.342 72 Y HA 0.664 5.213 4.550 -0.001 0.000 0.334 72 Y C 0.535 176.171 175.900 -0.441 0.000 1.067 72 Y CA -0.066 57.841 58.100 -0.323 0.000 1.128 72 Y CB 2.242 40.519 38.460 -0.305 0.000 1.200 72 Y HN 0.685 nan 8.280 nan 0.000 0.464 73 S N 1.086 116.403 115.700 -0.637 0.000 2.840 73 S HA 0.787 5.256 4.470 -0.001 0.000 0.307 73 S C -1.301 172.740 174.600 -0.931 0.000 1.180 73 S CA -0.578 57.184 58.200 -0.730 0.000 0.846 73 S CB 1.668 64.439 63.200 -0.715 0.000 1.233 73 S HN 0.566 nan 8.310 nan 0.000 0.548 74 S N -0.603 114.736 115.700 -0.601 0.000 2.556 74 S HA 0.628 5.098 4.470 -0.001 0.000 0.271 74 S C -1.216 173.313 174.600 -0.119 0.000 1.135 74 S CA -0.528 57.508 58.200 -0.274 0.000 0.858 74 S CB 0.790 64.010 63.200 0.034 0.000 1.114 74 S HN 0.580 nan 8.310 nan 0.000 0.468 75 F N 1.982 122.059 119.950 0.211 0.000 2.660 75 F HA 0.418 4.945 4.527 -0.001 0.000 0.302 75 F C 1.394 177.208 175.800 0.024 0.000 1.103 75 F CA -0.111 57.949 58.000 0.100 0.000 1.340 75 F CB 0.177 39.195 39.000 0.029 0.000 1.048 75 F HN 0.652 nan 8.300 nan 0.000 0.551 76 A N 1.689 124.584 122.820 0.125 0.000 2.425 76 A HA 0.233 4.553 4.320 -0.001 0.000 0.242 76 A C -1.292 176.325 177.584 0.055 0.000 1.077 76 A CA -0.835 51.211 52.037 0.015 0.000 0.781 76 A CB -0.330 18.633 19.000 -0.062 0.000 1.020 76 A HN 0.144 nan 8.150 nan 0.000 0.494 77 P HA 0.159 nan 4.420 nan 0.000 0.254 77 P C 0.612 177.915 177.300 0.006 0.000 1.494 77 P CA 0.045 63.142 63.100 -0.005 0.000 0.961 77 P CB 0.300 32.000 31.700 0.000 0.000 1.493 78 V N -0.061 119.877 119.914 0.040 0.000 2.379 78 V HA 0.045 4.164 4.120 -0.001 0.000 0.243 78 V C 0.769 176.878 176.094 0.024 0.000 1.035 78 V CA 1.253 63.576 62.300 0.038 0.000 1.035 78 V CB -0.473 31.384 31.823 0.055 0.000 0.673 78 V HN 0.291 nan 8.190 nan 0.000 0.457 79 N N 0.549 119.276 118.700 0.045 0.000 2.369 79 N HA 0.232 4.971 4.740 -0.001 0.000 0.287 79 N C -1.365 174.150 175.510 0.009 0.000 1.067 79 N CA -0.452 52.620 53.050 0.036 0.000 0.888 79 N CB 1.280 39.799 38.487 0.054 0.000 1.616 79 N HN 0.085 nan 8.380 nan 0.000 0.482 80 N N 0.977 119.617 118.700 -0.100 0.000 3.103 80 N HA 0.091 4.830 4.740 -0.001 0.000 0.305 80 N C -0.662 174.876 175.510 0.046 0.000 1.232 80 N CA 0.231 53.108 53.050 -0.287 0.000 1.190 80 N CB 0.080 38.390 38.487 -0.295 0.000 1.461 80 N HN 0.256 nan 8.380 nan 0.000 0.538 81 V N 2.277 122.294 119.914 0.173 0.000 2.378 81 V HA 0.414 4.533 4.120 -0.001 0.000 0.288 81 V C 0.454 176.722 176.094 0.291 0.000 1.016 81 V CA -0.719 61.754 62.300 0.287 0.000 0.840 81 V CB 1.458 33.525 31.823 0.406 0.000 0.994 81 V HN 0.219 nan 8.190 nan 0.000 0.431 82 I N 6.547 127.240 120.570 0.205 0.000 2.359 82 I HA 0.567 4.737 4.170 -0.001 0.000 0.294 82 I C -0.450 175.735 176.117 0.114 0.000 0.987 82 I CA -0.526 60.790 61.300 0.027 0.000 1.225 82 I CB 1.251 39.182 38.000 -0.115 0.000 1.366 82 I HN 0.749 nan 8.210 nan 0.000 0.466 83 Y N 4.361 124.640 120.300 -0.035 0.000 2.677 83 Y HA 0.721 5.270 4.550 -0.001 0.000 0.334 83 Y C -1.073 174.850 175.900 0.038 0.000 1.154 83 Y CA -1.494 56.631 58.100 0.041 0.000 1.070 83 Y CB 0.848 39.328 38.460 0.033 0.000 1.294 83 Y HN 0.240 nan 8.280 nan 0.000 0.475 84 I N 2.525 123.229 120.570 0.223 0.000 2.331 84 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 84 I C -0.266 175.948 176.117 0.161 0.000 0.998 84 I CA -0.742 60.540 61.300 -0.030 0.000 1.267 84 I CB 1.431 39.394 38.000 -0.062 0.000 1.386 84 I HN 0.565 nan 8.210 nan 0.000 0.476 85 K N 6.015 126.441 120.400 0.044 0.000 2.258 85 K HA 0.610 4.929 4.320 -0.001 0.000 0.284 85 K C -0.521 176.112 176.600 0.054 0.000 1.051 85 K CA -0.384 55.996 56.287 0.156 0.000 0.923 85 K CB 1.042 33.605 32.500 0.105 0.000 1.046 85 K HN 0.730 nan 8.250 nan 0.000 0.474 86 A N 4.136 126.994 122.820 0.063 0.000 2.306 86 A HA 0.247 4.566 4.320 -0.001 0.000 0.314 86 A C -0.572 177.023 177.584 0.018 0.000 1.164 86 A CA -0.707 51.351 52.037 0.035 0.000 0.822 86 A CB 0.671 19.692 19.000 0.035 0.000 1.130 86 A HN 0.769 nan 8.150 nan 0.000 0.496 87 E N 3.200 123.410 120.200 0.017 0.000 2.351 87 E HA 0.160 4.510 4.350 -0.001 0.000 0.266 87 E C -2.038 174.570 176.600 0.013 0.000 1.031 87 E CA -1.329 55.077 56.400 0.011 0.000 0.911 87 E CB 0.478 30.185 29.700 0.011 0.000 0.986 87 E HN 0.446 nan 8.360 nan 0.000 0.446 88 P HA -0.004 nan 4.420 nan 0.000 0.268 88 P C -0.299 177.024 177.300 0.037 0.000 1.205 88 P CA 0.010 63.116 63.100 0.010 0.000 0.771 88 P CB 0.721 32.415 31.700 -0.011 0.000 0.858 89 T N -1.899 112.695 114.554 0.068 0.000 2.865 89 T HA 0.285 4.634 4.350 -0.001 0.000 0.294 89 T C 0.910 175.654 174.700 0.073 0.000 1.119 89 T CA -0.693 61.443 62.100 0.060 0.000 1.007 89 T CB 1.552 70.454 68.868 0.057 0.000 1.225 89 T HN 0.182 nan 8.240 nan 0.000 0.515 90 E N 0.661 120.892 120.200 0.051 0.000 2.106 90 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 90 E C 1.733 178.363 176.600 0.050 0.000 0.984 90 E CA 1.328 57.755 56.400 0.046 0.000 0.806 90 E CB -0.150 29.567 29.700 0.028 0.000 0.750 90 E HN 0.737 nan 8.360 nan 0.000 0.458 91 E N 0.981 121.212 120.200 0.051 0.000 2.023 91 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 91 E C 2.303 178.938 176.600 0.058 0.000 1.003 91 E CA 0.795 57.227 56.400 0.053 0.000 0.809 91 E CB -0.463 29.273 29.700 0.060 0.000 0.755 91 E HN 0.155 nan 8.360 nan 0.000 0.449 92 L N 0.658 121.940 121.223 0.098 0.000 2.043 92 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 92 L C 2.511 179.449 176.870 0.113 0.000 1.075 92 L CA 1.510 56.439 54.840 0.148 0.000 0.752 92 L CB -0.400 41.820 42.059 0.268 0.000 0.891 92 L HN 0.122 nan 8.230 nan 0.000 0.432 93 K N -0.408 120.082 120.400 0.149 0.000 2.002 93 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 93 K C 2.026 178.602 176.600 -0.040 0.000 1.048 93 K CA 2.008 58.349 56.287 0.090 0.000 0.930 93 K CB -0.104 32.466 32.500 0.117 0.000 0.714 93 K HN 0.186 nan 8.250 nan 0.000 0.438 94 T N 2.378 116.923 114.554 -0.015 0.000 2.720 94 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 94 T C 1.597 176.248 174.700 -0.082 0.000 1.037 94 T CA 1.205 63.286 62.100 -0.032 0.000 1.144 94 T CB -0.148 68.719 68.868 -0.003 0.000 0.864 94 T HN 0.194 nan 8.240 nan 0.000 0.444 95 L N 1.749 122.910 121.223 -0.104 0.000 2.072 95 L HA -0.070 4.270 4.340 -0.001 0.000 0.205 95 L C 2.384 179.084 176.870 -0.284 0.000 1.079 95 L CA 1.636 56.370 54.840 -0.177 0.000 0.752 95 L CB -0.947 41.018 42.059 -0.157 0.000 0.906 95 L HN 0.396 nan 8.230 nan 0.000 0.436 96 N N 0.080 118.562 118.700 -0.363 0.000 2.104 96 N HA -0.307 4.433 4.740 -0.001 0.000 0.190 96 N C 1.648 177.004 175.510 -0.257 0.000 1.024 96 N CA 1.756 54.484 53.050 -0.537 0.000 0.853 96 N CB 0.022 37.805 38.487 -1.175 0.000 1.008 96 N HN 0.372 nan 8.380 nan 0.000 0.424 97 E N 0.741 120.837 120.200 -0.174 0.000 2.110 97 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 97 E C 1.731 178.307 176.600 -0.039 0.000 0.988 97 E CA 1.070 57.438 56.400 -0.052 0.000 0.804 97 E CB 0.008 29.676 29.700 -0.052 0.000 0.745 97 E HN 0.296 nan 8.360 nan 0.000 0.458 98 K N -0.222 120.108 120.400 -0.117 0.000 2.459 98 K HA 0.053 4.373 4.320 -0.001 0.000 0.193 98 K C 0.935 177.387 176.600 -0.247 0.000 1.030 98 K CA 0.196 56.400 56.287 -0.139 0.000 1.026 98 K CB 0.203 32.614 32.500 -0.147 0.000 0.809 98 K HN 0.150 nan 8.250 nan 0.000 0.504 99 L N 0.531 121.569 121.223 -0.309 0.000 2.611 99 L HA 0.058 4.398 4.340 -0.001 0.000 0.229 99 L C 0.254 176.782 176.870 -0.570 0.000 1.137 99 L CA 0.133 54.678 54.840 -0.491 0.000 0.901 99 L CB 0.216 41.924 42.059 -0.585 0.000 1.098 99 L HN 0.182 nan 8.230 nan 0.000 0.456 100 Y N -0.994 119.194 120.300 -0.187 0.000 2.682 100 Y HA 0.131 4.680 4.550 -0.001 0.000 0.251 100 Y C 1.323 177.174 175.900 -0.082 0.000 1.172 100 Y CA -0.670 57.348 58.100 -0.137 0.000 1.186 100 Y CB 0.440 38.830 38.460 -0.117 0.000 1.216 100 Y HN 0.039 nan 8.280 nan 0.000 0.540 101 T N -3.526 111.060 114.554 0.053 0.000 2.922 101 T HA 0.734 5.084 4.350 -0.001 0.000 0.281 101 T C 1.115 175.919 174.700 0.173 0.000 1.005 101 T CA -0.126 62.031 62.100 0.095 0.000 0.982 101 T CB 1.425 70.352 68.868 0.098 0.000 1.158 101 T HN 0.429 nan 8.240 nan 0.000 0.566 102 G N -0.028 108.804 108.800 0.054 0.000 2.602 102 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.306 102 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.306 102 G C 1.110 175.950 174.900 -0.099 0.000 1.301 102 G CA 1.015 46.022 45.100 -0.156 0.000 0.974 102 G HN 1.846 nan 8.290 nan 0.000 0.547 103 V N 0.391 120.211 119.914 -0.157 0.000 3.140 103 V HA 0.135 4.254 4.120 -0.001 0.000 0.269 103 V C 2.113 178.146 176.094 -0.102 0.000 1.149 103 V CA 2.690 64.935 62.300 -0.091 0.000 1.162 103 V CB -0.428 31.345 31.823 -0.083 0.000 0.756 103 V HN 0.539 nan 8.190 nan 0.000 0.523 104 L N 0.900 122.073 121.223 -0.083 0.000 2.700 104 L HA 0.504 4.843 4.340 -0.001 0.000 0.234 104 L C 1.192 177.966 176.870 -0.159 0.000 1.156 104 L CA 0.201 54.882 54.840 -0.265 0.000 0.946 104 L CB -0.220 41.620 42.059 -0.365 0.000 1.216 104 L HN 0.353 nan 8.230 nan 0.000 0.493 105 A N 0.132 122.921 122.820 -0.052 0.000 2.425 105 A HA 0.646 4.965 4.320 -0.001 0.000 0.249 105 A C 0.536 178.135 177.584 0.025 0.000 1.084 105 A CA 0.597 52.645 52.037 0.019 0.000 0.781 105 A CB 0.287 19.292 19.000 0.009 0.000 1.019 105 A HN 0.310 nan 8.150 nan 0.000 0.490 106 G N 0.348 109.194 108.800 0.077 0.000 2.342 106 G HA2 0.438 4.398 3.960 -0.001 0.000 0.297 106 G HA3 0.438 4.398 3.960 -0.001 0.000 0.297 106 G C -1.522 173.411 174.900 0.055 0.000 1.313 106 G CA -0.770 44.368 45.100 0.062 0.000 0.830 106 G HN 0.665 nan 8.290 nan 0.000 0.506 107 E N 0.854 121.069 120.200 0.024 0.000 2.052 107 E HA 0.353 4.702 4.350 -0.001 0.000 0.283 107 E C 1.074 177.621 176.600 -0.088 0.000 1.071 107 E CA -0.183 56.195 56.400 -0.037 0.000 0.851 107 E CB 0.806 30.485 29.700 -0.035 0.000 1.066 107 E HN 0.543 nan 8.360 nan 0.000 0.396 108 Q N 2.760 122.384 119.800 -0.293 0.000 3.700 108 Q HA -0.191 4.148 4.340 -0.001 0.000 0.312 108 Q C 0.335 176.123 176.000 -0.352 0.000 1.229 108 Q CA 0.790 56.155 55.803 -0.731 0.000 1.364 108 Q CB 0.218 28.462 28.738 -0.823 0.000 1.522 108 Q HN 0.626 nan 8.270 nan 0.000 0.726 109 E N -1.101 118.879 120.200 -0.368 0.000 3.462 109 E HA -0.283 4.067 4.350 -0.001 0.000 0.458 109 E C -0.757 175.914 176.600 0.119 0.000 1.506 109 E CA 1.834 58.192 56.400 -0.071 0.000 2.532 109 E CB -0.084 29.602 29.700 -0.023 0.000 0.817 109 E HN 0.568 nan 8.360 nan 0.000 0.387 110 Y N -0.617 119.649 120.300 -0.056 0.000 1.811 110 Y HA -0.146 4.403 4.550 -0.001 0.000 0.301 110 Y C -0.515 175.370 175.900 -0.024 0.000 1.245 110 Y CA -0.705 57.370 58.100 -0.042 0.000 1.890 110 Y CB -0.175 38.254 38.460 -0.051 0.000 1.168 110 Y HN 0.568 nan 8.280 nan 0.000 0.385 111 N N 3.475 121.936 118.700 -0.397 0.000 2.356 111 N HA -0.253 4.487 4.740 -0.001 0.000 0.346 111 N C -0.822 174.652 175.510 -0.060 0.000 1.227 111 N CA 1.675 54.570 53.050 -0.259 0.000 0.765 111 N CB -0.103 38.153 38.487 -0.384 0.000 1.007 111 N HN 0.501 nan 8.380 nan 0.000 0.536 112 F N 4.448 124.343 119.950 -0.091 0.000 2.424 112 F HA 0.447 4.973 4.527 -0.001 0.000 0.356 112 F C -0.273 175.521 175.800 -0.010 0.000 1.110 112 F CA -0.754 57.229 58.000 -0.029 0.000 1.161 112 F CB 0.717 39.715 39.000 -0.002 0.000 1.115 112 F HN 0.122 nan 8.300 nan 0.000 0.507 113 V N 8.364 127.916 119.914 -0.603 0.000 2.398 113 V HA 0.287 4.406 4.120 -0.001 0.000 0.282 113 V C -2.282 173.532 176.094 -0.467 0.000 1.014 113 V CA -1.883 60.136 62.300 -0.469 0.000 0.838 113 V CB 1.266 33.021 31.823 -0.114 0.000 1.018 113 V HN 0.659 nan 8.190 nan 0.000 0.432 114 P HA 0.097 nan 4.420 nan 0.000 0.260 114 P C -0.528 176.729 177.300 -0.072 0.000 1.185 114 P CA 0.790 63.677 63.100 -0.354 0.000 0.763 114 P CB -0.006 31.563 31.700 -0.218 0.000 0.776 115 H N 0.467 119.442 119.070 -0.160 0.000 3.014 115 H HA 0.505 5.061 4.556 -0.001 0.000 0.337 115 H C -1.846 173.465 175.328 -0.028 0.000 1.320 115 H CA -1.106 54.880 56.048 -0.104 0.000 1.128 115 H CB 0.571 30.101 29.762 -0.387 0.000 1.862 115 H HN 0.015 nan 8.280 nan 0.000 0.536 116 V N 2.160 122.138 119.914 0.106 0.000 2.409 116 V HA 0.194 4.313 4.120 -0.001 0.000 0.290 116 V C 0.278 176.485 176.094 0.188 0.000 1.017 116 V CA -0.561 61.748 62.300 0.016 0.000 0.841 116 V CB 1.297 33.136 31.823 0.027 0.000 1.003 116 V HN 0.891 nan 8.190 nan 0.000 0.426 117 T N 4.181 118.831 114.554 0.161 0.000 2.901 117 T HA 0.235 4.585 4.350 -0.001 0.000 0.301 117 T C 0.998 175.827 174.700 0.216 0.000 1.012 117 T CA 0.333 62.592 62.100 0.266 0.000 1.135 117 T CB 1.296 70.309 68.868 0.240 0.000 0.936 117 T HN 0.780 nan 8.240 nan 0.000 0.539 118 V N 0.521 120.583 119.914 0.246 0.000 3.562 118 V HA 0.646 4.765 4.120 -0.001 0.000 0.270 118 V C 0.607 176.858 176.094 0.260 0.000 1.418 118 V CA 0.393 62.846 62.300 0.255 0.000 1.033 118 V CB 0.171 32.160 31.823 0.277 0.000 0.820 118 V HN 0.887 nan 8.190 nan 0.000 0.441 119 G N 1.125 110.060 108.800 0.225 0.000 2.766 119 G HA2 0.661 4.620 3.960 -0.001 0.000 0.297 119 G HA3 0.661 4.620 3.960 -0.001 0.000 0.297 119 G C -1.444 173.580 174.900 0.206 0.000 1.431 119 G CA -0.089 45.144 45.100 0.220 0.000 1.042 119 G HN 0.704 nan 8.290 nan 0.000 0.542 120 Q N 0.665 120.586 119.800 0.201 0.000 2.687 120 Q HA 0.449 4.789 4.340 -0.001 0.000 0.295 120 Q C 0.059 176.151 176.000 0.153 0.000 0.920 120 Q CA -0.717 55.196 55.803 0.183 0.000 0.766 120 Q CB 1.052 29.909 28.738 0.199 0.000 1.467 120 Q HN 0.740 nan 8.270 nan 0.000 0.415 121 N N -0.208 118.566 118.700 0.124 0.000 2.747 121 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 121 N C -1.297 174.268 175.510 0.091 0.000 1.107 121 N CA 0.396 53.506 53.050 0.099 0.000 0.707 121 N CB -0.688 37.863 38.487 0.107 0.000 1.054 121 N HN 0.545 nan 8.380 nan 0.000 0.555 122 L N 1.353 122.631 121.223 0.091 0.000 2.375 122 L HA 0.323 4.663 4.340 -0.001 0.000 0.271 122 L C 1.333 178.238 176.870 0.058 0.000 1.107 122 L CA -0.607 54.286 54.840 0.087 0.000 0.806 122 L CB 1.398 43.526 42.059 0.115 0.000 1.146 122 L HN 0.205 nan 8.230 nan 0.000 0.447 123 S N -0.239 115.495 115.700 0.057 0.000 2.608 123 S HA 0.058 4.527 4.470 -0.001 0.000 0.261 123 S C 0.575 175.202 174.600 0.046 0.000 1.314 123 S CA -0.669 57.554 58.200 0.040 0.000 0.992 123 S CB 0.918 64.140 63.200 0.038 0.000 0.935 123 S HN 0.610 nan 8.310 nan 0.000 0.564 124 D N 0.821 121.238 120.400 0.027 0.000 2.144 124 D HA -0.091 4.548 4.640 -0.001 0.000 0.199 124 D C 1.265 177.602 176.300 0.062 0.000 0.984 124 D CA 1.307 55.328 54.000 0.033 0.000 0.834 124 D CB -0.367 40.440 40.800 0.012 0.000 0.955 124 D HN 0.590 nan 8.370 nan 0.000 0.465 125 D N 0.585 121.007 120.400 0.037 0.000 2.084 125 D HA -0.139 4.501 4.640 -0.001 0.000 0.196 125 D C 1.960 178.265 176.300 0.009 0.000 0.985 125 D CA 0.799 54.812 54.000 0.021 0.000 0.826 125 D CB -0.285 40.523 40.800 0.014 0.000 0.978 125 D HN 0.356 nan 8.370 nan 0.000 0.456 126 E N -0.185 120.024 120.200 0.015 0.000 2.110 126 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 126 E C 2.086 178.640 176.600 -0.078 0.000 0.988 126 E CA 0.866 57.253 56.400 -0.021 0.000 0.804 126 E CB -0.036 29.670 29.700 0.009 0.000 0.745 126 E HN 0.355 nan 8.360 nan 0.000 0.458 127 H N -0.226 118.781 119.070 -0.105 0.000 2.387 127 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 127 H C 2.112 177.358 175.328 -0.137 0.000 1.090 127 H CA 1.648 57.617 56.048 -0.132 0.000 1.332 127 H CB 0.016 29.733 29.762 -0.075 0.000 1.386 127 H HN 0.197 nan 8.280 nan 0.000 0.516 128 S N -0.182 115.485 115.700 -0.056 0.000 2.382 128 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 128 S C 1.527 176.028 174.600 -0.165 0.000 1.027 128 S CA 1.502 59.646 58.200 -0.094 0.000 0.991 128 S CB -0.078 63.114 63.200 -0.013 0.000 0.823 128 S HN 0.482 nan 8.310 nan 0.000 0.469 129 D N 0.607 120.915 120.400 -0.154 0.000 2.123 129 D HA -0.024 4.616 4.640 -0.001 0.000 0.200 129 D C 2.068 178.228 176.300 -0.234 0.000 0.976 129 D CA 0.926 54.835 54.000 -0.153 0.000 0.831 129 D CB -0.566 40.171 40.800 -0.104 0.000 0.974 129 D HN 0.281 nan 8.370 nan 0.000 0.469 130 V N 0.991 120.690 119.914 -0.359 0.000 2.358 130 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 130 V C 2.569 178.387 176.094 -0.460 0.000 1.047 130 V CA 0.963 62.966 62.300 -0.494 0.000 1.035 130 V CB -0.325 31.027 31.823 -0.785 0.000 0.658 130 V HN 0.216 nan 8.190 nan 0.000 0.452 131 L N 0.241 121.169 121.223 -0.491 0.000 2.093 131 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 131 L C 2.480 179.179 176.870 -0.285 0.000 1.085 131 L CA 1.629 56.214 54.840 -0.425 0.000 0.755 131 L CB -0.827 40.946 42.059 -0.477 0.000 0.904 131 L HN 0.487 nan 8.230 nan 0.000 0.435 132 G N -0.397 108.261 108.800 -0.237 0.000 2.432 132 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.219 132 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.219 132 G C 1.407 176.212 174.900 -0.158 0.000 1.135 132 G CA 0.800 45.803 45.100 -0.162 0.000 0.767 132 G HN 0.591 nan 8.290 nan 0.000 0.550 133 Q N -0.128 119.555 119.800 -0.195 0.000 2.008 133 Q HA 0.121 4.461 4.340 -0.001 0.000 0.196 133 Q C 2.392 178.255 176.000 -0.228 0.000 0.973 133 Q CA 0.969 56.665 55.803 -0.177 0.000 0.826 133 Q CB -0.502 28.140 28.738 -0.161 0.000 0.894 133 Q HN 0.416 nan 8.270 nan 0.000 0.439 134 L N 0.902 121.911 121.223 -0.357 0.000 2.179 134 L HA 0.093 4.433 4.340 -0.001 0.000 0.208 134 L C 1.800 178.539 176.870 -0.218 0.000 1.096 134 L CA 0.284 54.842 54.840 -0.470 0.000 0.779 134 L CB -0.528 41.008 42.059 -0.871 0.000 0.922 134 L HN 0.228 nan 8.230 nan 0.000 0.443 138 E N 0.876 121.144 120.200 0.113 0.000 2.398 138 E HA 0.448 4.797 4.350 -0.001 0.000 0.263 138 E C -1.008 175.659 176.600 0.111 0.000 1.046 138 E CA 0.093 56.545 56.400 0.088 0.000 0.908 138 E CB 1.369 31.103 29.700 0.056 0.000 0.963 138 E HN 0.387 nan 8.360 nan 0.000 0.431 139 V N 1.602 121.533 119.914 0.028 0.000 2.737 139 V HA 0.453 4.572 4.120 -0.001 0.000 0.298 139 V C -1.661 174.423 176.094 -0.018 0.000 1.163 139 V CA -0.200 62.092 62.300 -0.013 0.000 0.925 139 V CB 1.845 33.540 31.823 -0.213 0.000 1.037 139 V HN 0.677 nan 8.190 nan 0.000 0.433 140 S N 4.294 120.013 115.700 0.032 0.000 2.721 140 S HA 0.706 5.175 4.470 -0.001 0.000 0.264 140 S C -1.120 173.539 174.600 0.097 0.000 1.161 140 S CA -0.452 57.772 58.200 0.040 0.000 1.113 140 S CB 0.860 64.074 63.200 0.024 0.000 1.079 140 S HN 1.593 nan 8.310 nan 0.000 0.479 141 H N 0.824 119.886 119.070 -0.012 0.000 2.771 141 H HA 0.701 5.256 4.556 -0.001 0.000 0.361 141 H C -1.254 174.078 175.328 0.006 0.000 1.108 141 H CA -0.219 55.831 56.048 0.004 0.000 1.201 141 H CB 1.813 31.581 29.762 0.009 0.000 1.681 141 H HN 0.769 nan 8.280 nan 0.000 0.534 142 E N 3.992 123.925 120.200 -0.445 0.000 2.275 142 E HA 0.345 4.695 4.350 -0.001 0.000 0.270 142 E C -1.455 174.942 176.600 -0.339 0.000 0.882 142 E CA -0.669 55.580 56.400 -0.251 0.000 0.758 142 E CB 1.710 31.337 29.700 -0.121 0.000 1.195 142 E HN 0.803 nan 8.360 nan 0.000 0.419 143 E N 3.636 123.756 120.200 -0.134 0.000 2.445 143 E HA 0.481 4.830 4.350 -0.001 0.000 0.279 143 E C -1.033 175.582 176.600 0.026 0.000 1.018 143 E CA -0.894 55.477 56.400 -0.049 0.000 0.816 143 E CB 1.312 31.039 29.700 0.045 0.000 1.356 143 E HN 0.323 nan 8.360 nan 0.000 0.462 144 I N 1.605 122.201 120.570 0.044 0.000 2.389 144 I HA 0.320 4.490 4.170 -0.001 0.000 0.288 144 I C -0.870 175.299 176.117 0.086 0.000 0.999 144 I CA -1.275 60.062 61.300 0.061 0.000 1.129 144 I CB 1.904 39.933 38.000 0.049 0.000 1.288 144 I HN 0.307 nan 8.210 nan 0.000 0.444 145 V N 5.504 125.481 119.914 0.104 0.000 2.394 145 V HA 0.170 4.289 4.120 -0.001 0.000 0.282 145 V C 0.276 176.441 176.094 0.118 0.000 1.031 145 V CA -0.430 61.946 62.300 0.126 0.000 0.881 145 V CB 1.529 33.442 31.823 0.150 0.000 0.982 145 V HN 0.815 nan 8.190 nan 0.000 0.451 146 D N 4.801 125.264 120.400 0.105 0.000 2.525 146 D HA 0.161 4.801 4.640 -0.001 0.000 0.229 146 D C 0.301 176.633 176.300 0.054 0.000 1.202 146 D CA -0.390 53.658 54.000 0.080 0.000 0.828 146 D CB 0.312 41.146 40.800 0.056 0.000 1.008 146 D HN 0.723 nan 8.370 nan 0.000 0.493 147 R N -1.117 119.433 120.500 0.083 0.000 2.739 147 R HA 0.502 4.841 4.340 -0.001 0.000 0.266 147 R C -1.680 174.669 176.300 0.081 0.000 1.044 147 R CA -1.029 55.061 56.100 -0.017 0.000 0.885 147 R CB 0.226 30.462 30.300 -0.107 0.000 1.260 147 R HN -0.047 nan 8.270 nan 0.000 0.477 148 F N -1.097 118.824 119.950 -0.049 0.000 2.603 148 F HA 0.741 5.267 4.527 -0.001 0.000 0.317 148 F C -1.058 174.682 175.800 -0.099 0.000 1.066 148 F CA -1.237 56.758 58.000 -0.010 0.000 0.941 148 F CB 1.475 40.472 39.000 -0.006 0.000 1.291 148 F HN 0.583 nan 8.300 nan 0.000 0.472 149 H N 1.224 120.486 119.070 0.319 0.000 2.679 149 H HA 0.679 5.235 4.556 -0.001 0.000 0.367 149 H C -1.398 174.138 175.328 0.346 0.000 1.162 149 H CA -0.989 55.233 56.048 0.290 0.000 1.181 149 H CB 1.986 31.856 29.762 0.181 0.000 1.693 149 H HN 0.833 nan 8.280 nan 0.000 0.538 150 L N 2.474 124.028 121.223 0.551 0.000 2.322 150 L HA 0.588 4.927 4.340 -0.001 0.000 0.281 150 L C -1.736 175.435 176.870 0.502 0.000 1.014 150 L CA -0.365 54.786 54.840 0.518 0.000 0.815 150 L CB 0.543 42.992 42.059 0.650 0.000 1.247 150 L HN 0.503 nan 8.230 nan 0.000 0.421 151 L N 4.767 126.253 121.223 0.440 0.000 2.341 151 L HA 0.656 4.996 4.340 -0.001 0.000 0.254 151 L C -1.232 175.925 176.870 0.478 0.000 1.040 151 L CA -0.504 54.572 54.840 0.393 0.000 0.837 151 L CB 1.988 44.205 42.059 0.263 0.000 1.425 151 L HN 0.623 nan 8.230 nan 0.000 0.414 152 Y N -1.867 118.591 120.300 0.264 0.000 2.545 152 Y HA 0.740 5.289 4.550 -0.001 0.000 0.348 152 Y C -0.585 175.155 175.900 -0.267 0.000 1.002 152 Y CA -1.157 56.874 58.100 -0.114 0.000 1.039 152 Y CB 1.338 39.537 38.460 -0.434 0.000 1.271 152 Y HN 0.599 nan 8.280 nan 0.000 0.467 153 Q N 2.960 122.400 119.800 -0.600 0.000 2.256 153 Q HA 0.467 4.807 4.340 -0.001 0.000 0.254 153 Q C -1.065 174.664 176.000 -0.452 0.000 0.916 153 Q CA -0.540 54.680 55.803 -0.971 0.000 0.932 153 Q CB 0.923 28.792 28.738 -1.449 0.000 1.207 153 Q HN 0.873 nan 8.270 nan 0.000 0.426 154 L N 2.490 123.483 121.223 -0.383 0.000 2.479 154 L HA 0.137 4.476 4.340 -0.001 0.000 0.249 154 L C 1.602 178.353 176.870 -0.197 0.000 1.178 154 L CA -0.118 54.606 54.840 -0.194 0.000 0.811 154 L CB 0.369 42.345 42.059 -0.139 0.000 1.187 154 L HN 0.857 nan 8.230 nan 0.000 0.480 155 E N 1.153 121.278 120.200 -0.124 0.000 2.085 155 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 155 E C 1.371 177.910 176.600 -0.102 0.000 0.994 155 E CA 1.982 58.319 56.400 -0.104 0.000 0.801 155 E CB -0.069 29.591 29.700 -0.068 0.000 0.743 155 E HN 0.778 nan 8.360 nan 0.000 0.453 156 N N -1.370 117.274 118.700 -0.093 0.000 2.515 156 N HA 0.003 4.743 4.740 -0.001 0.000 0.191 156 N C 1.171 176.628 175.510 -0.088 0.000 1.182 156 N CA 0.510 53.517 53.050 -0.072 0.000 0.879 156 N CB 0.434 38.891 38.487 -0.050 0.000 0.984 156 N HN 0.281 nan 8.380 nan 0.000 0.453 157 G N 0.398 109.102 108.800 -0.160 0.000 2.253 157 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.251 157 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.251 157 G C 0.290 175.031 174.900 -0.265 0.000 0.998 157 G CA 0.412 45.393 45.100 -0.198 0.000 0.621 157 G HN 0.723 nan 8.290 nan 0.000 0.524 158 S N -0.614 114.976 115.700 -0.183 0.000 2.600 158 S HA 0.553 5.022 4.470 -0.001 0.000 0.265 158 S C -0.247 174.187 174.600 -0.276 0.000 1.325 158 S CA 0.073 58.215 58.200 -0.097 0.000 1.002 158 S CB 0.908 64.082 63.200 -0.043 0.000 0.921 158 S HN 0.566 nan 8.310 nan 0.000 0.554 159 W N -0.032 121.207 121.300 -0.101 0.000 2.632 159 W HA 0.532 5.191 4.660 -0.002 0.000 0.328 159 W C -0.215 176.181 176.519 -0.205 0.000 1.044 159 W CA -0.513 56.735 57.345 -0.162 0.000 1.225 159 W CB 1.796 31.182 29.460 -0.122 0.000 1.396 159 W HN 0.585 nan 8.180 nan 0.000 0.499 160 T N 2.067 116.494 114.554 -0.211 0.000 2.856 160 T HA 0.423 4.773 4.350 -0.001 0.000 0.283 160 T C -0.516 174.049 174.700 -0.225 0.000 1.008 160 T CA -0.697 61.231 62.100 -0.287 0.000 0.997 160 T CB 1.490 70.063 68.868 -0.492 0.000 0.992 160 T HN 0.070 nan 8.240 nan 0.000 0.454 161 V N 3.726 123.651 119.914 0.018 0.000 2.508 161 V HA 0.084 4.203 4.120 -0.001 0.000 0.281 161 V C 0.376 176.648 176.094 0.296 0.000 1.041 161 V CA 0.046 62.464 62.300 0.197 0.000 1.016 161 V CB 0.320 32.284 31.823 0.236 0.000 0.984 161 V HN 0.888 nan 8.190 nan 0.000 0.478 162 Y N 4.096 124.571 120.300 0.292 0.000 2.301 162 Y HA 0.323 4.872 4.550 -0.001 0.000 0.295 162 Y C 1.002 177.027 175.900 0.209 0.000 1.126 162 Y CA 0.822 59.146 58.100 0.373 0.000 1.154 162 Y CB 0.555 39.338 38.460 0.537 0.000 1.075 162 Y HN 0.664 nan 8.280 nan 0.000 0.534 163 E N -0.812 119.454 120.200 0.111 0.000 2.392 163 E HA 0.352 4.702 4.350 -0.001 0.000 0.279 163 E C -1.590 174.864 176.600 -0.244 0.000 0.964 163 E CA -0.596 55.665 56.400 -0.231 0.000 0.777 163 E CB 1.999 31.416 29.700 -0.470 0.000 1.249 163 E HN -0.029 nan 8.360 nan 0.000 0.449 164 T N 2.523 116.777 114.554 -0.499 0.000 2.823 164 T HA 0.539 4.888 4.350 -0.001 0.000 0.279 164 T C -1.104 173.067 174.700 -0.882 0.000 0.998 164 T CA -0.378 61.383 62.100 -0.565 0.000 0.994 164 T CB 0.266 68.908 68.868 -0.377 0.000 0.960 164 T HN 0.219 nan 8.240 nan 0.000 0.448 165 F N 2.403 121.974 119.950 -0.632 0.000 2.467 165 F HA 0.467 4.993 4.527 -0.001 0.000 0.336 165 F C -0.052 175.387 175.800 -0.601 0.000 1.123 165 F CA -1.264 56.328 58.000 -0.680 0.000 0.964 165 F CB 1.104 39.439 39.000 -1.107 0.000 1.136 165 F HN 0.091 nan 8.300 nan 0.000 0.447 166 L N 4.542 125.634 121.223 -0.218 0.000 2.305 166 L HA 0.363 4.703 4.340 -0.001 0.000 0.281 166 L C -0.249 176.562 176.870 -0.099 0.000 1.085 166 L CA -0.331 54.423 54.840 -0.144 0.000 0.813 166 L CB 1.152 43.149 42.059 -0.104 0.000 1.157 166 L HN 0.569 nan 8.230 nan 0.000 0.436 167 L N 4.202 125.392 121.223 -0.054 0.000 2.278 167 L HA 0.538 4.877 4.340 -0.001 0.000 0.287 167 L C 0.825 177.657 176.870 -0.063 0.000 1.072 167 L CA -0.094 54.736 54.840 -0.017 0.000 0.819 167 L CB 0.593 42.684 42.059 0.055 0.000 1.176 167 L HN 0.852 nan 8.230 nan 0.000 0.435 168 G N 0.000 108.729 108.800 -0.119 0.000 5.446 168 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 168 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 168 G CA 0.000 44.998 45.100 -0.170 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925