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 3dqo_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 -1 P HA -0.107 nan 4.420 nan 0.000 0.225 -1 P C 1.500 178.781 177.300 -0.031 0.000 1.148 -1 P CA 0.451 63.535 63.100 -0.027 0.000 0.779 -1 P CB 0.249 31.936 31.700 -0.023 0.000 0.780 0 M N 0.050 119.627 119.600 -0.038 0.000 2.132 0 M HA -0.072 4.407 4.480 -0.003 0.000 0.263 0 M C 1.849 178.119 176.300 -0.051 0.000 1.065 0 M CA 1.649 56.921 55.300 -0.046 0.000 1.122 0 M CB -1.276 31.291 32.600 -0.055 0.000 1.365 0 M HN -0.303 nan 8.290 nan 0.000 0.411 1 V N -0.577 119.303 119.914 -0.055 0.000 2.295 1 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 1 V C 2.506 178.582 176.094 -0.030 0.000 1.049 1 V CA 2.043 64.309 62.300 -0.056 0.000 1.024 1 V CB -1.240 30.547 31.823 -0.061 0.000 0.648 1 V HN 0.690 nan 8.190 nan 0.000 0.447 2 S N -0.545 115.140 115.700 -0.024 0.000 2.380 2 S HA -0.356 4.112 4.470 -0.003 0.000 0.229 2 S C 2.125 176.719 174.600 -0.010 0.000 1.043 2 S CA 2.525 60.716 58.200 -0.015 0.000 1.038 2 S CB -0.341 62.849 63.200 -0.018 0.000 0.872 2 S HN 0.645 nan 8.310 nan 0.000 0.456 3 K N -0.023 120.367 120.400 -0.017 0.000 2.057 3 K HA -0.041 4.277 4.320 -0.003 0.000 0.207 3 K C 2.189 178.794 176.600 0.009 0.000 1.049 3 K CA 1.485 57.760 56.287 -0.019 0.000 0.931 3 K CB -0.876 31.609 32.500 -0.025 0.000 0.714 3 K HN 0.409 nan 8.250 nan 0.000 0.440 4 G N 0.740 109.562 108.800 0.037 0.000 2.418 4 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 4 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 4 G C 1.132 176.145 174.900 0.188 0.000 1.158 4 G CA 0.857 46.040 45.100 0.137 0.000 0.771 4 G HN 0.438 nan 8.290 nan 0.000 0.545 5 E N 0.413 120.665 120.200 0.087 0.000 2.077 5 E HA -0.118 4.231 4.350 -0.003 0.000 0.193 5 E C 2.421 179.065 176.600 0.072 0.000 0.989 5 E CA 1.083 57.535 56.400 0.086 0.000 0.800 5 E CB -0.095 29.627 29.700 0.037 0.000 0.746 5 E HN 0.559 nan 8.360 nan 0.000 0.452 6 E N 0.394 120.606 120.200 0.021 0.000 2.208 6 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 6 E C 2.118 178.672 176.600 -0.076 0.000 0.988 6 E CA 0.491 56.876 56.400 -0.024 0.000 0.828 6 E CB 0.056 29.729 29.700 -0.045 0.000 0.763 6 E HN 0.253 nan 8.360 nan 0.000 0.478 7 L N -0.587 120.578 121.223 -0.096 0.000 2.131 7 L HA -0.065 4.274 4.340 -0.003 0.000 0.206 7 L C 1.526 178.151 176.870 -0.408 0.000 1.087 7 L CA 0.851 55.478 54.840 -0.354 0.000 0.767 7 L CB 0.052 41.835 42.059 -0.460 0.000 0.917 7 L HN 0.083 nan 8.230 nan 0.000 0.441 8 F N -1.027 118.951 119.950 0.046 0.000 2.695 8 F HA 0.001 4.527 4.527 -0.001 0.000 0.303 8 F C 2.343 178.214 175.800 0.118 0.000 1.091 8 F CA 0.459 58.528 58.000 0.116 0.000 1.300 8 F CB -0.553 38.483 39.000 0.061 0.000 1.071 8 F HN 0.064 nan 8.300 nan 0.000 0.578 9 T N -1.896 112.750 114.554 0.154 0.000 2.653 9 T HA -0.178 4.171 4.350 -0.003 0.000 0.267 9 T C 1.622 176.406 174.700 0.140 0.000 1.037 9 T CA 1.499 63.672 62.100 0.122 0.000 1.159 9 T CB -0.895 68.011 68.868 0.063 0.000 0.859 9 T HN 0.307 nan 8.240 nan 0.000 0.449 10 G N 0.498 109.385 108.800 0.146 0.000 3.356 10 G HA2 0.545 4.504 3.960 -0.003 0.000 0.178 10 G HA3 0.545 4.504 3.960 -0.003 0.000 0.178 10 G C -0.919 174.093 174.900 0.186 0.000 1.175 10 G CA -0.339 44.851 45.100 0.151 0.000 0.840 10 G HN 0.362 nan 8.290 nan 0.000 0.658 11 V N 0.870 120.868 119.914 0.140 0.000 2.406 11 V HA 0.476 4.594 4.120 -0.003 0.000 0.272 11 V C -0.292 175.875 176.094 0.120 0.000 1.043 11 V CA -0.443 61.930 62.300 0.122 0.000 0.915 11 V CB 1.044 32.906 31.823 0.065 0.000 0.988 11 V HN 0.309 nan 8.190 nan 0.000 0.466 12 V N 8.031 128.043 119.914 0.164 0.000 2.417 12 V HA 0.425 4.543 4.120 -0.003 0.000 0.291 12 V C -2.098 174.054 176.094 0.097 0.000 1.024 12 V CA -1.881 60.540 62.300 0.202 0.000 0.861 12 V CB 2.180 34.262 31.823 0.431 0.000 0.985 12 V HN 0.731 nan 8.190 nan 0.000 0.436 13 P HA 0.362 nan 4.420 nan 0.000 0.271 13 P C -0.876 176.427 177.300 0.005 0.000 1.218 13 P CA 0.010 63.113 63.100 0.005 0.000 0.780 13 P CB 1.211 32.918 31.700 0.012 0.000 0.901 14 I N 1.960 122.498 120.570 -0.053 0.000 2.608 14 I HA 0.394 4.563 4.170 -0.003 0.000 0.295 14 I C -0.392 175.694 176.117 -0.052 0.000 1.049 14 I CA -1.050 60.226 61.300 -0.040 0.000 1.063 14 I CB 2.144 40.089 38.000 -0.093 0.000 1.248 14 I HN 0.162 nan 8.210 nan 0.000 0.424 15 L N 7.121 128.332 121.223 -0.020 0.000 2.385 15 L HA 0.703 5.042 4.340 -0.003 0.000 0.273 15 L C -1.161 175.726 176.870 0.028 0.000 0.990 15 L CA -0.455 54.374 54.840 -0.018 0.000 0.821 15 L CB 1.953 44.006 42.059 -0.009 0.000 1.279 15 L HN 0.304 nan 8.230 nan 0.000 0.412 16 V N 3.849 123.792 119.914 0.049 0.000 2.604 16 V HA 0.691 4.809 4.120 -0.003 0.000 0.305 16 V C -0.765 175.417 176.094 0.147 0.000 1.043 16 V CA -0.666 61.725 62.300 0.151 0.000 0.888 16 V CB 1.857 33.867 31.823 0.313 0.000 0.995 16 V HN 0.697 nan 8.190 nan 0.000 0.429 17 E N 3.878 124.175 120.200 0.162 0.000 2.263 17 E HA 0.563 4.911 4.350 -0.003 0.000 0.268 17 E C -1.384 175.323 176.600 0.178 0.000 0.884 17 E CA -0.487 56.000 56.400 0.145 0.000 0.766 17 E CB 3.170 32.924 29.700 0.089 0.000 1.196 17 E HN 0.623 nan 8.360 nan 0.000 0.416 18 L N 2.298 123.645 121.223 0.208 0.000 2.385 18 L HA 0.491 4.829 4.340 -0.003 0.000 0.273 18 L C -1.248 175.649 176.870 0.045 0.000 0.990 18 L CA -0.598 54.345 54.840 0.173 0.000 0.821 18 L CB 1.562 43.828 42.059 0.346 0.000 1.279 18 L HN 0.234 nan 8.230 nan 0.000 0.412 19 D N 3.793 124.156 120.400 -0.061 0.000 2.256 19 D HA 0.625 5.264 4.640 -0.003 0.000 0.240 19 D C -0.318 175.758 176.300 -0.373 0.000 1.062 19 D CA 0.044 53.936 54.000 -0.179 0.000 0.832 19 D CB 2.169 42.902 40.800 -0.112 0.000 1.135 19 D HN 0.732 nan 8.370 nan 0.000 0.484 20 G N 0.837 109.190 108.800 -0.745 0.000 2.571 20 G HA2 0.475 4.433 3.960 -0.003 0.000 0.304 20 G HA3 0.475 4.433 3.960 -0.003 0.000 0.304 20 G C -1.457 172.921 174.900 -0.869 0.000 1.314 20 G CA -0.516 43.913 45.100 -1.119 0.000 0.975 20 G HN 0.284 nan 8.290 nan 0.000 0.485 21 D N 0.833 120.959 120.400 -0.458 0.000 2.602 21 D HA 0.374 5.012 4.640 -0.003 0.000 0.245 21 D C -1.244 175.040 176.300 -0.025 0.000 1.325 21 D CA -0.299 53.599 54.000 -0.170 0.000 0.952 21 D CB 1.972 42.701 40.800 -0.119 0.000 1.317 21 D HN 0.176 nan 8.370 nan 0.000 0.577 22 V N 4.744 124.733 119.914 0.126 0.000 2.349 22 V HA 0.300 4.419 4.120 -0.003 0.000 0.284 22 V C 0.305 176.524 176.094 0.208 0.000 1.014 22 V CA -0.776 61.617 62.300 0.154 0.000 0.826 22 V CB 0.849 32.698 31.823 0.044 0.000 1.009 22 V HN 0.701 nan 8.190 nan 0.000 0.431 23 N N 3.920 122.740 118.700 0.200 0.000 2.725 23 N HA -0.209 4.530 4.740 -0.003 0.000 0.249 23 N C 1.192 176.697 175.510 -0.008 0.000 1.103 23 N CA 1.766 54.907 53.050 0.152 0.000 0.707 23 N CB -1.030 37.607 38.487 0.250 0.000 1.043 23 N HN 1.435 nan 8.380 nan 0.000 0.553 24 G N -1.479 107.309 108.800 -0.019 0.000 2.162 24 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.260 24 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.260 24 G C -0.284 174.515 174.900 -0.168 0.000 0.976 24 G CA 0.424 45.462 45.100 -0.103 0.000 0.655 24 G HN 0.701 nan 8.290 nan 0.000 0.533 25 H N 1.502 120.602 119.070 0.050 0.000 3.067 25 H HA 0.252 4.807 4.556 -0.002 0.000 0.265 25 H C 0.765 176.186 175.328 0.156 0.000 1.234 25 H CA 0.186 56.282 56.048 0.079 0.000 1.452 25 H CB 0.315 30.107 29.762 0.050 0.000 1.527 25 H HN 0.371 nan 8.280 nan 0.000 0.486 26 K N 3.404 123.903 120.400 0.165 0.000 2.326 26 K HA 0.299 4.618 4.320 -0.003 0.000 0.275 26 K C -0.251 176.487 176.600 0.230 0.000 1.018 26 K CA 0.039 56.377 56.287 0.085 0.000 0.962 26 K CB 0.672 33.175 32.500 0.006 0.000 0.953 26 K HN 0.405 nan 8.250 nan 0.000 0.475 27 F N -2.489 117.450 119.950 -0.018 0.000 2.741 27 F HA 0.500 5.025 4.527 -0.003 0.000 0.311 27 F C -1.237 174.562 175.800 -0.000 0.000 1.149 27 F CA -1.053 56.939 58.000 -0.014 0.000 0.930 27 F CB 1.245 40.215 39.000 -0.049 0.000 1.312 27 F HN 0.236 nan 8.300 nan 0.000 0.450 28 S N 0.889 116.724 115.700 0.224 0.000 2.536 28 S HA 0.838 5.306 4.470 -0.003 0.000 0.287 28 S C -1.466 173.303 174.600 0.281 0.000 1.101 28 S CA -0.787 57.504 58.200 0.152 0.000 0.950 28 S CB 2.125 65.376 63.200 0.085 0.000 1.056 28 S HN 0.656 nan 8.310 nan 0.000 0.481 29 V N 2.034 122.125 119.914 0.297 0.000 2.638 29 V HA 0.600 4.719 4.120 -0.003 0.000 0.306 29 V C -0.383 175.864 176.094 0.255 0.000 1.052 29 V CA -0.565 61.949 62.300 0.356 0.000 0.885 29 V CB 2.080 34.228 31.823 0.541 0.000 0.999 29 V HN 0.853 nan 8.190 nan 0.000 0.424 30 S N 2.191 118.011 115.700 0.199 0.000 2.501 30 S HA 0.862 5.331 4.470 -0.003 0.000 0.301 30 S C 0.178 174.814 174.600 0.060 0.000 1.096 30 S CA -0.424 57.847 58.200 0.117 0.000 1.063 30 S CB 1.837 65.077 63.200 0.067 0.000 1.042 30 S HN 1.119 nan 8.310 nan 0.000 0.494 31 G N 1.430 110.218 108.800 -0.020 0.000 2.563 31 G HA2 0.703 4.662 3.960 -0.003 0.000 0.302 31 G HA3 0.703 4.662 3.960 -0.003 0.000 0.302 31 G C -1.561 173.161 174.900 -0.296 0.000 1.301 31 G CA -0.638 44.256 45.100 -0.344 0.000 0.965 31 G HN 0.587 nan 8.290 nan 0.000 0.480 32 E N -0.534 119.434 120.200 -0.385 0.000 2.383 32 E HA 0.706 5.055 4.350 -0.003 0.000 0.275 32 E C -0.039 176.382 176.600 -0.298 0.000 0.918 32 E CA -0.699 55.550 56.400 -0.252 0.000 0.764 32 E CB 2.751 32.346 29.700 -0.176 0.000 1.252 32 E HN 0.958 nan 8.360 nan 0.000 0.449 33 G N 1.263 109.929 108.800 -0.223 0.000 2.452 33 G HA2 0.284 4.243 3.960 -0.003 0.000 0.224 33 G HA3 0.284 4.243 3.960 -0.003 0.000 0.224 33 G C -1.682 173.107 174.900 -0.186 0.000 1.208 33 G CA -0.574 44.397 45.100 -0.215 0.000 0.946 33 G HN 0.582 nan 8.290 nan 0.000 0.481 34 E N -1.181 118.888 120.200 -0.218 0.000 2.392 34 E HA 0.610 4.959 4.350 -0.003 0.000 0.279 34 E C -0.562 175.816 176.600 -0.371 0.000 0.964 34 E CA -0.883 55.383 56.400 -0.223 0.000 0.777 34 E CB 1.945 31.566 29.700 -0.131 0.000 1.249 34 E HN 1.224 nan 8.360 nan 0.000 0.449 35 G N 0.541 109.020 108.800 -0.534 0.000 2.542 35 G HA2 0.476 4.435 3.960 -0.003 0.000 0.311 35 G HA3 0.476 4.435 3.960 -0.003 0.000 0.311 35 G C -1.523 173.282 174.900 -0.158 0.000 1.298 35 G CA -0.471 44.124 45.100 -0.841 0.000 0.973 35 G HN 0.451 nan 8.290 nan 0.000 0.487 36 D N 1.253 121.692 120.400 0.065 0.000 2.346 36 D HA 0.434 5.072 4.640 -0.003 0.000 0.255 36 D C 1.108 177.617 176.300 0.348 0.000 1.276 36 D CA -0.153 54.013 54.000 0.276 0.000 0.941 36 D CB 1.259 42.217 40.800 0.263 0.000 1.199 36 D HN 0.363 nan 8.370 nan 0.000 0.537 37 A N 2.188 125.284 122.820 0.460 0.000 2.070 37 A HA -0.101 4.217 4.320 -0.003 0.000 0.220 37 A C 1.976 179.638 177.584 0.130 0.000 1.159 37 A CA 1.415 53.650 52.037 0.331 0.000 0.656 37 A CB -0.290 18.865 19.000 0.258 0.000 0.800 37 A HN 0.521 nan 8.150 nan 0.000 0.453 38 T N -1.188 113.401 114.554 0.058 0.000 2.803 38 T HA -0.154 4.194 4.350 -0.003 0.000 0.269 38 T C 1.089 175.503 174.700 -0.476 0.000 1.052 38 T CA 1.816 63.764 62.100 -0.253 0.000 1.136 38 T CB -0.378 68.256 68.868 -0.390 0.000 0.864 38 T HN 0.681 nan 8.240 nan 0.000 0.467 39 Y N -0.215 120.160 120.300 0.125 0.000 2.467 39 Y HA 0.435 4.982 4.550 -0.005 0.000 0.250 39 Y C 1.744 177.742 175.900 0.164 0.000 1.155 39 Y CA -0.546 57.633 58.100 0.131 0.000 1.249 39 Y CB -0.019 38.530 38.460 0.148 0.000 1.146 39 Y HN 0.223 nan 8.280 nan 0.000 0.524 40 G N 1.429 110.346 108.800 0.195 0.000 2.249 40 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.273 40 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.273 40 G C 0.124 175.113 174.900 0.148 0.000 1.036 40 G CA 0.491 45.679 45.100 0.147 0.000 0.824 40 G HN 0.372 nan 8.290 nan 0.000 0.504 41 K N -0.355 120.134 120.400 0.148 0.000 2.235 41 K HA 0.712 5.031 4.320 -0.003 0.000 0.266 41 K C -0.516 175.968 176.600 -0.193 0.000 0.980 41 K CA -1.000 55.242 56.287 -0.076 0.000 0.849 41 K CB 0.609 33.144 32.500 0.060 0.000 1.098 41 K HN 0.032 nan 8.250 nan 0.000 0.445 42 L N 2.975 124.005 121.223 -0.323 0.000 2.362 42 L HA 0.443 4.782 4.340 -0.003 0.000 0.275 42 L C -0.638 176.061 176.870 -0.285 0.000 0.998 42 L CA -0.320 54.343 54.840 -0.296 0.000 0.820 42 L CB 2.196 44.140 42.059 -0.192 0.000 1.270 42 L HN 0.623 nan 8.230 nan 0.000 0.415 43 T N 4.509 118.914 114.554 -0.249 0.000 2.840 43 T HA 0.818 5.166 4.350 -0.003 0.000 0.287 43 T C -0.635 173.933 174.700 -0.219 0.000 0.991 43 T CA -0.352 61.625 62.100 -0.206 0.000 0.964 43 T CB 0.765 69.529 68.868 -0.174 0.000 0.954 43 T HN 0.273 nan 8.240 nan 0.000 0.438 44 L N 2.562 123.648 121.223 -0.229 0.000 2.445 44 L HA 0.631 4.970 4.340 -0.003 0.000 0.262 44 L C -0.548 176.046 176.870 -0.460 0.000 0.974 44 L CA -0.949 53.653 54.840 -0.397 0.000 0.822 44 L CB 2.726 44.525 42.059 -0.433 0.000 1.339 44 L HN 0.375 nan 8.230 nan 0.000 0.409 45 K N 2.011 122.056 120.400 -0.591 0.000 2.463 45 K HA 0.632 4.950 4.320 -0.003 0.000 0.255 45 K C -1.795 174.411 176.600 -0.657 0.000 0.942 45 K CA -0.424 55.587 56.287 -0.461 0.000 0.814 45 K CB 1.203 33.548 32.500 -0.258 0.000 1.122 45 K HN 0.304 nan 8.250 nan 0.000 0.425 46 F N 4.727 124.534 119.950 -0.238 0.000 2.436 46 F HA 0.505 5.029 4.527 -0.004 0.000 0.340 46 F C 0.045 175.764 175.800 -0.136 0.000 1.113 46 F CA -0.721 57.119 58.000 -0.266 0.000 1.022 46 F CB 1.292 40.023 39.000 -0.448 0.000 1.128 46 F HN 0.244 nan 8.300 nan 0.000 0.466 47 I N 2.719 123.407 120.570 0.196 0.000 2.436 47 I HA 0.239 4.408 4.170 -0.003 0.000 0.289 47 I C -0.841 175.521 176.117 0.408 0.000 1.010 47 I CA -0.736 60.716 61.300 0.253 0.000 1.098 47 I CB 1.811 39.874 38.000 0.105 0.000 1.266 47 I HN 0.579 nan 8.210 nan 0.000 0.434 48 C N 5.360 124.979 119.300 0.532 0.000 2.442 48 C HA 0.207 4.666 4.460 -0.003 0.000 0.362 48 C C 1.795 176.931 174.990 0.243 0.000 1.242 48 C CA -0.112 59.136 59.018 0.384 0.000 1.741 48 C CB -0.762 27.156 27.740 0.296 0.000 2.378 48 C HN 0.954 nan 8.230 nan 0.000 0.549 49 T N 0.722 115.395 114.554 0.198 0.000 3.129 49 T HA -0.020 4.328 4.350 -0.003 0.000 0.251 49 T C 1.118 175.885 174.700 0.112 0.000 1.117 49 T CA 1.015 63.195 62.100 0.133 0.000 1.034 49 T CB -0.352 68.583 68.868 0.111 0.000 0.968 49 T HN 0.841 nan 8.240 nan 0.000 0.526 50 T N -2.595 112.036 114.554 0.130 0.000 3.054 50 T HA 0.631 4.980 4.350 -0.003 0.000 0.255 50 T C 1.284 176.040 174.700 0.093 0.000 1.035 50 T CA 0.156 62.321 62.100 0.108 0.000 0.941 50 T CB 0.296 69.244 68.868 0.132 0.000 1.026 50 T HN 0.824 nan 8.240 nan 0.000 0.533 51 G N 1.818 110.676 108.800 0.096 0.000 2.541 51 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.208 51 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.208 51 G C -0.896 174.045 174.900 0.069 0.000 1.191 51 G CA -0.527 44.618 45.100 0.074 0.000 1.217 51 G HN 0.573 nan 8.290 nan 0.000 0.566 52 K N 0.511 120.927 120.400 0.027 0.000 2.368 52 K HA 0.517 4.835 4.320 -0.003 0.000 0.282 52 K C 0.077 176.622 176.600 -0.091 0.000 1.035 52 K CA -0.453 55.822 56.287 -0.019 0.000 0.973 52 K CB 0.693 33.160 32.500 -0.055 0.000 0.957 52 K HN 0.619 nan 8.250 nan 0.000 0.474 53 L N 8.018 129.132 121.223 -0.182 0.000 2.319 53 L HA 0.270 4.609 4.340 -0.003 0.000 0.280 53 L C -1.853 174.775 176.870 -0.403 0.000 1.099 53 L CA -1.356 53.194 54.840 -0.482 0.000 0.828 53 L CB 1.054 42.590 42.059 -0.871 0.000 1.150 53 L HN 0.672 nan 8.230 nan 0.000 0.442 54 P HA 0.012 nan 4.420 nan 0.000 0.249 54 P C -0.297 176.667 177.300 -0.560 0.000 1.229 54 P CA 0.431 63.308 63.100 -0.371 0.000 0.788 54 P CB 0.081 31.567 31.700 -0.357 0.000 1.072 55 V N -4.827 114.669 119.914 -0.695 0.000 3.046 55 V HA 0.713 4.831 4.120 -0.003 0.000 0.316 55 V C -3.111 172.643 176.094 -0.566 0.000 1.104 55 V CA -3.402 58.463 62.300 -0.725 0.000 1.006 55 V CB 1.270 32.725 31.823 -0.613 0.000 1.058 55 V HN -0.340 nan 8.190 nan 0.000 0.440 56 P HA 0.172 nan 4.420 nan 0.000 0.267 56 P C -0.046 177.193 177.300 -0.102 0.000 1.209 56 P CA 0.247 63.248 63.100 -0.164 0.000 0.763 56 P CB 0.296 31.920 31.700 -0.126 0.000 0.816 57 W N 4.952 126.308 121.300 0.094 0.000 2.290 57 W HA -0.206 4.452 4.660 -0.004 0.000 0.318 57 W C -0.624 175.971 176.519 0.126 0.000 1.248 57 W CA 1.739 59.179 57.345 0.159 0.000 1.263 57 W CB -2.585 27.068 29.460 0.321 0.000 1.147 57 W HN 0.539 nan 8.180 nan 0.000 0.494 58 P HA -0.203 nan 4.420 nan 0.000 0.218 58 P C 1.608 179.086 177.300 0.296 0.000 1.148 58 P CA 2.948 66.252 63.100 0.341 0.000 0.822 58 P CB -0.585 31.294 31.700 0.298 0.000 0.784 59 T N -3.837 110.743 114.554 0.044 0.000 3.051 59 T HA -0.022 4.326 4.350 -0.003 0.000 0.269 59 T C 1.469 176.352 174.700 0.306 0.000 1.127 59 T CA 0.807 62.973 62.100 0.110 0.000 1.107 59 T CB -0.950 67.885 68.868 -0.054 0.000 0.898 59 T HN 0.077 nan 8.240 nan 0.000 0.517 60 L N 0.140 121.431 121.223 0.113 0.000 2.616 60 L HA 0.250 4.588 4.340 -0.003 0.000 0.229 60 L C 2.485 179.218 176.870 -0.228 0.000 1.110 60 L CA -0.120 54.598 54.840 -0.203 0.000 0.884 60 L CB -0.060 41.650 42.059 -0.582 0.000 1.115 60 L HN 0.114 nan 8.230 nan 0.000 0.481 61 V N 0.685 120.640 119.914 0.069 0.000 2.282 61 V HA -0.340 3.779 4.120 -0.003 0.000 0.249 61 V C 2.771 178.862 176.094 -0.006 0.000 1.057 61 V CA 2.769 65.077 62.300 0.013 0.000 1.032 61 V CB -0.911 30.781 31.823 -0.218 0.000 0.645 61 V HN 0.682 nan 8.190 nan 0.000 0.447 62 T N -3.427 111.181 114.554 0.089 0.000 2.867 62 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 62 T C 1.727 176.489 174.700 0.103 0.000 1.057 62 T CA 1.902 64.061 62.100 0.098 0.000 1.136 62 T CB -0.565 68.466 68.868 0.272 0.000 0.874 62 T HN 0.473 nan 8.240 nan 0.000 0.466 63 T N 1.319 115.888 114.554 0.026 0.000 2.809 63 T HA 0.225 4.573 4.350 -0.003 0.000 0.260 63 T C 0.511 175.213 174.700 0.004 0.000 1.039 63 T CA 0.380 62.457 62.100 -0.038 0.000 1.141 63 T CB -0.373 68.364 68.868 -0.218 0.000 0.869 63 T HN 0.279 nan 8.240 nan 0.000 0.437 69 M N -0.575 119.044 119.600 0.032 0.000 2.476 69 M HA -0.116 4.363 4.480 -0.003 0.000 0.262 69 M C 2.217 178.297 176.300 -0.365 0.000 1.079 69 M CA 1.420 56.496 55.300 -0.374 0.000 1.104 69 M CB -0.295 31.629 32.600 -1.126 0.000 1.409 69 M HN 0.835 nan 8.290 nan 0.000 0.467 70 C N -1.139 118.093 119.300 -0.113 0.000 2.430 70 C HA -0.054 4.404 4.460 -0.003 0.000 0.288 70 C C 1.842 176.435 174.990 -0.662 0.000 1.448 70 C CA -0.114 58.723 59.018 -0.302 0.000 1.784 70 C CB -1.988 25.580 27.740 -0.287 0.000 1.776 70 C HN 0.365 nan 8.230 nan 0.000 0.547 71 F N 1.823 121.701 119.950 -0.120 0.000 2.765 71 F HA 0.466 4.991 4.527 -0.004 0.000 0.302 71 F C 1.797 177.561 175.800 -0.060 0.000 1.111 71 F CA -0.159 57.805 58.000 -0.060 0.000 1.359 71 F CB -0.657 38.366 39.000 0.038 0.000 1.097 71 F HN 0.205 nan 8.300 nan 0.000 0.577 72 A N 1.108 123.946 122.820 0.030 0.000 2.531 72 A HA 0.094 4.413 4.320 -0.003 0.000 0.236 72 A C 0.812 178.427 177.584 0.052 0.000 1.062 72 A CA -0.293 51.739 52.037 -0.009 0.000 0.760 72 A CB -0.019 18.970 19.000 -0.019 0.000 0.995 72 A HN 0.368 nan 8.150 nan 0.000 0.501 73 R N 2.275 122.757 120.500 -0.029 0.000 2.248 73 R HA 0.242 4.580 4.340 -0.003 0.000 0.337 73 R C -1.500 174.731 176.300 -0.115 0.000 1.085 73 R CA -0.095 55.993 56.100 -0.020 0.000 0.934 73 R CB -0.048 30.233 30.300 -0.032 0.000 1.034 73 R HN 0.680 nan 8.270 nan 0.000 0.465 74 Y N 6.194 126.439 120.300 -0.092 0.000 2.393 74 Y HA 0.211 4.762 4.550 0.002 0.000 0.338 74 Y C -1.623 174.197 175.900 -0.134 0.000 1.029 74 Y CA -2.028 55.998 58.100 -0.123 0.000 1.239 74 Y CB 0.747 39.137 38.460 -0.116 0.000 1.170 74 Y HN 0.576 nan 8.280 nan 0.000 0.515 75 P HA -0.089 nan 4.420 nan 0.000 0.267 75 P C 0.538 177.799 177.300 -0.065 0.000 1.201 75 P CA 0.239 63.282 63.100 -0.096 0.000 0.775 75 P CB 0.801 32.397 31.700 -0.174 0.000 0.854 76 D N 0.980 121.388 120.400 0.014 0.000 2.133 76 D HA -0.289 4.350 4.640 -0.003 0.000 0.192 76 D C 1.593 177.918 176.300 0.042 0.000 1.001 76 D CA 1.479 55.498 54.000 0.033 0.000 0.844 76 D CB -0.216 40.616 40.800 0.053 0.000 0.944 76 D HN 0.592 nan 8.370 nan 0.000 0.447 77 H N -0.554 118.530 119.070 0.024 0.000 2.518 77 H HA -0.054 4.500 4.556 -0.005 0.000 0.289 77 H C 1.369 176.743 175.328 0.076 0.000 1.051 77 H CA 0.823 56.891 56.048 0.034 0.000 1.280 77 H CB -0.377 29.399 29.762 0.023 0.000 1.380 77 H HN 0.352 nan 8.280 nan 0.000 0.566 78 M N 0.286 119.737 119.600 -0.247 0.000 2.333 78 M HA 0.130 4.608 4.480 -0.003 0.000 0.257 78 M C 1.639 177.977 176.300 0.064 0.000 1.078 78 M CA -0.095 55.181 55.300 -0.040 0.000 1.005 78 M CB 0.586 33.078 32.600 -0.179 0.000 1.444 78 M HN 0.022 nan 8.290 nan 0.000 0.496 79 K N 0.811 121.198 120.400 -0.022 0.000 2.211 79 K HA -0.172 4.147 4.320 -0.003 0.000 0.204 79 K C 1.545 178.024 176.600 -0.202 0.000 1.047 79 K CA 1.149 57.379 56.287 -0.095 0.000 0.935 79 K CB -0.060 32.401 32.500 -0.066 0.000 0.728 79 K HN 0.492 nan 8.250 nan 0.000 0.452 80 Q N -0.263 119.390 119.800 -0.246 0.000 2.500 80 Q HA -0.103 4.235 4.340 -0.003 0.000 0.213 80 Q C 0.484 176.145 176.000 -0.565 0.000 0.974 80 Q CA 0.709 56.277 55.803 -0.393 0.000 0.918 80 Q CB 0.196 28.690 28.738 -0.407 0.000 0.980 80 Q HN 0.460 nan 8.270 nan 0.000 0.505 81 H N -1.156 117.795 119.070 -0.198 0.000 2.581 81 H HA 0.117 4.672 4.556 -0.001 0.000 0.275 81 H C -0.485 174.615 175.328 -0.381 0.000 1.126 81 H CA -0.090 55.829 56.048 -0.215 0.000 1.097 81 H CB 0.571 30.204 29.762 -0.216 0.000 1.626 81 H HN 0.060 nan 8.280 nan 0.000 0.565 82 D N 1.062 121.146 120.400 -0.525 0.000 2.500 82 D HA -0.043 4.596 4.640 -0.003 0.000 0.219 82 D C 1.011 177.074 176.300 -0.394 0.000 1.137 82 D CA -0.601 52.888 54.000 -0.852 0.000 0.946 82 D CB -0.298 39.854 40.800 -1.080 0.000 1.022 82 D HN 0.094 nan 8.370 nan 0.000 0.518 83 F N 3.345 123.009 119.950 -0.477 0.000 2.134 83 F HA -0.170 4.355 4.527 -0.003 0.000 0.299 83 F C 1.126 176.678 175.800 -0.413 0.000 1.097 83 F CA 1.462 59.174 58.000 -0.480 0.000 1.264 83 F CB -0.238 38.358 39.000 -0.673 0.000 1.001 83 F HN 0.204 nan 8.300 nan 0.000 0.479 84 F N 1.070 120.877 119.950 -0.237 0.000 2.102 84 F HA -0.117 4.409 4.527 -0.003 0.000 0.298 84 F C 2.357 178.031 175.800 -0.209 0.000 1.105 84 F CA 1.717 59.542 58.000 -0.293 0.000 1.239 84 F CB -1.061 37.889 39.000 -0.082 0.000 0.991 84 F HN -0.135 nan 8.300 nan 0.000 0.474 85 K N 0.234 120.572 120.400 -0.104 0.000 2.217 85 K HA -0.085 4.233 4.320 -0.003 0.000 0.202 85 K C 2.249 178.818 176.600 -0.052 0.000 1.051 85 K CA 1.316 57.534 56.287 -0.114 0.000 0.952 85 K CB -0.373 31.973 32.500 -0.256 0.000 0.736 85 K HN 0.320 nan 8.250 nan 0.000 0.453 86 S N 1.005 116.589 115.700 -0.194 0.000 2.423 86 S HA -0.081 4.387 4.470 -0.003 0.000 0.231 86 S C 2.162 176.663 174.600 -0.165 0.000 1.014 86 S CA 0.903 58.996 58.200 -0.178 0.000 0.965 86 S CB -0.135 62.933 63.200 -0.220 0.000 0.785 86 S HN 0.264 nan 8.310 nan 0.000 0.495 87 A N 1.213 123.877 122.820 -0.260 0.000 2.167 87 A HA 0.356 4.675 4.320 -0.003 0.000 0.214 87 A C 1.098 178.701 177.584 0.031 0.000 1.151 87 A CA 0.305 52.249 52.037 -0.155 0.000 0.735 87 A CB -0.405 18.443 19.000 -0.252 0.000 0.802 87 A HN 0.491 nan 8.150 nan 0.000 0.467 88 M N -0.103 119.561 119.600 0.108 0.000 2.247 88 M HA 0.206 4.684 4.480 -0.003 0.000 0.326 88 M C -1.623 174.741 176.300 0.107 0.000 1.134 88 M CA -2.379 53.048 55.300 0.212 0.000 1.136 88 M CB -0.028 32.840 32.600 0.447 0.000 1.454 88 M HN -0.039 nan 8.290 nan 0.000 0.467 89 P HA -0.002 nan 4.420 nan 0.000 0.236 89 P C 0.485 177.890 177.300 0.174 0.000 1.177 89 P CA 0.936 64.147 63.100 0.184 0.000 0.773 89 P CB 0.278 31.980 31.700 0.004 0.000 0.878 90 E N 0.489 120.746 120.200 0.095 0.000 2.077 90 E HA 0.143 4.492 4.350 -0.003 0.000 0.193 90 E C 1.414 178.053 176.600 0.065 0.000 0.989 90 E CA 1.493 57.935 56.400 0.071 0.000 0.800 90 E CB -0.710 29.021 29.700 0.052 0.000 0.746 90 E HN 0.344 nan 8.360 nan 0.000 0.452 91 G N -1.089 107.753 108.800 0.070 0.000 2.422 91 G HA2 0.020 3.979 3.960 -0.003 0.000 0.607 91 G HA3 0.020 3.979 3.960 -0.003 0.000 0.607 91 G C -1.321 173.633 174.900 0.091 0.000 1.270 91 G CA -0.595 44.512 45.100 0.012 0.000 0.992 91 G HN 0.258 nan 8.290 nan 0.000 0.499 92 Y N -2.696 117.667 120.300 0.106 0.000 2.609 92 Y HA 0.811 5.359 4.550 -0.003 0.000 0.342 92 Y C -0.089 175.917 175.900 0.177 0.000 1.058 92 Y CA -1.624 56.575 58.100 0.164 0.000 1.055 92 Y CB 1.099 39.713 38.460 0.257 0.000 1.292 92 Y HN 0.704 nan 8.280 nan 0.000 0.476 93 V N 2.183 122.351 119.914 0.424 0.000 2.567 93 V HA 0.387 4.505 4.120 -0.003 0.000 0.289 93 V C -0.567 175.789 176.094 0.436 0.000 1.049 93 V CA -0.537 61.954 62.300 0.319 0.000 0.969 93 V CB 1.323 33.272 31.823 0.210 0.000 0.995 93 V HN 0.835 nan 8.190 nan 0.000 0.471 94 Q N 3.026 123.041 119.800 0.359 0.000 2.309 94 Q HA 0.497 4.835 4.340 -0.003 0.000 0.270 94 Q C -1.091 175.042 176.000 0.221 0.000 1.023 94 Q CA -0.457 55.551 55.803 0.343 0.000 0.758 94 Q CB 1.690 30.676 28.738 0.412 0.000 1.247 94 Q HN 0.826 nan 8.270 nan 0.000 0.455 95 E N 2.811 123.120 120.200 0.181 0.000 2.212 95 E HA 0.584 4.932 4.350 -0.003 0.000 0.268 95 E C -1.001 175.672 176.600 0.123 0.000 0.902 95 E CA -0.824 55.654 56.400 0.129 0.000 0.779 95 E CB 2.056 31.818 29.700 0.103 0.000 1.172 95 E HN 0.382 nan 8.360 nan 0.000 0.409 96 R N 0.853 121.405 120.500 0.087 0.000 2.808 96 R HA 0.540 4.879 4.340 -0.003 0.000 0.272 96 R C -1.114 175.181 176.300 -0.008 0.000 0.995 96 R CA -0.843 55.296 56.100 0.066 0.000 0.917 96 R CB 2.475 32.812 30.300 0.063 0.000 1.217 96 R HN 0.432 nan 8.270 nan 0.000 0.471 97 T N 2.412 116.935 114.554 -0.052 0.000 2.824 97 T HA 0.536 4.884 4.350 -0.003 0.000 0.282 97 T C -0.156 174.316 174.700 -0.380 0.000 0.993 97 T CA -0.495 61.445 62.100 -0.266 0.000 0.967 97 T CB 1.053 69.695 68.868 -0.378 0.000 0.960 97 T HN 0.319 nan 8.240 nan 0.000 0.441 98 I N 3.534 123.789 120.570 -0.525 0.000 2.411 98 I HA 0.396 4.564 4.170 -0.003 0.000 0.284 98 I C -1.022 174.669 176.117 -0.710 0.000 1.012 98 I CA -0.733 60.166 61.300 -0.669 0.000 1.119 98 I CB 1.029 38.568 38.000 -0.768 0.000 1.261 98 I HN 0.535 nan 8.210 nan 0.000 0.448 99 F N 5.937 125.619 119.950 -0.446 0.000 2.391 99 F HA 0.413 4.938 4.527 -0.004 0.000 0.359 99 F C -0.080 175.455 175.800 -0.442 0.000 1.122 99 F CA -0.445 57.367 58.000 -0.313 0.000 1.120 99 F CB 0.582 39.487 39.000 -0.159 0.000 1.142 99 F HN 0.226 nan 8.300 nan 0.000 0.483 100 F N 2.862 122.776 119.950 -0.060 0.000 2.421 100 F HA 0.266 4.791 4.527 -0.003 0.000 0.358 100 F C 0.590 176.376 175.800 -0.022 0.000 1.115 100 F CA -0.922 57.050 58.000 -0.046 0.000 1.160 100 F CB 0.863 39.828 39.000 -0.058 0.000 1.123 100 F HN 0.325 nan 8.300 nan 0.000 0.508 101 K N 3.629 124.100 120.400 0.118 0.000 2.484 101 K HA -0.023 4.295 4.320 -0.003 0.000 0.280 101 K C 0.229 176.870 176.600 0.067 0.000 1.013 101 K CA 0.366 56.690 56.287 0.062 0.000 1.029 101 K CB 0.137 32.661 32.500 0.039 0.000 0.902 101 K HN 0.679 nan 8.250 nan 0.000 0.481 102 D N 1.659 122.078 120.400 0.031 0.000 3.012 102 D HA -0.214 4.425 4.640 -0.003 0.000 0.222 102 D C -0.473 175.835 176.300 0.014 0.000 1.167 102 D CA 1.491 55.502 54.000 0.018 0.000 0.854 102 D CB -0.610 40.203 40.800 0.022 0.000 1.107 102 D HN 0.748 nan 8.370 nan 0.000 0.421 103 D N -2.062 118.339 120.400 0.002 0.000 3.236 103 D HA 0.537 5.176 4.640 -0.003 0.000 0.325 103 D C 0.603 176.746 176.300 -0.262 0.000 1.352 103 D CA 0.280 54.242 54.000 -0.063 0.000 0.979 103 D CB 0.525 41.347 40.800 0.036 0.000 1.410 103 D HN 0.007 nan 8.370 nan 0.000 0.588 104 G N -0.724 107.589 108.800 -0.812 0.000 2.535 104 G HA2 0.479 4.437 3.960 -0.003 0.000 0.282 104 G HA3 0.479 4.437 3.960 -0.003 0.000 0.282 104 G C -0.415 173.950 174.900 -0.891 0.000 1.350 104 G CA -0.270 44.007 45.100 -1.371 0.000 1.039 104 G HN 0.647 nan 8.290 nan 0.000 0.509 105 N N -2.618 115.698 118.700 -0.641 0.000 2.240 105 N HA 0.486 5.225 4.740 -0.003 0.000 0.302 105 N C -1.689 173.965 175.510 0.241 0.000 1.106 105 N CA -0.816 52.126 53.050 -0.180 0.000 0.778 105 N CB 1.629 39.900 38.487 -0.360 0.000 1.431 105 N HN 0.321 nan 8.380 nan 0.000 0.479 106 Y N 0.162 120.559 120.300 0.161 0.000 2.387 106 Y HA 0.497 5.045 4.550 -0.003 0.000 0.330 106 Y C -0.040 175.812 175.900 -0.080 0.000 1.133 106 Y CA -1.034 57.137 58.100 0.118 0.000 1.152 106 Y CB 1.540 40.090 38.460 0.149 0.000 1.215 106 Y HN 0.461 nan 8.280 nan 0.000 0.466 107 K N 1.440 121.901 120.400 0.101 0.000 2.426 107 K HA 0.550 4.868 4.320 -0.003 0.000 0.254 107 K C -0.766 175.837 176.600 0.005 0.000 0.936 107 K CA -0.736 55.551 56.287 0.000 0.000 0.801 107 K CB 1.795 34.283 32.500 -0.020 0.000 1.139 107 K HN 0.715 nan 8.250 nan 0.000 0.424 108 T N -0.139 114.420 114.554 0.008 0.000 2.863 108 T HA 0.517 4.866 4.350 -0.003 0.000 0.285 108 T C -0.641 174.078 174.700 0.033 0.000 1.009 108 T CA -1.019 61.085 62.100 0.006 0.000 0.989 108 T CB 1.722 70.597 68.868 0.012 0.000 1.004 108 T HN 0.547 nan 8.240 nan 0.000 0.455 109 R N 1.499 122.017 120.500 0.031 0.000 2.502 109 R HA 0.708 5.047 4.340 -0.003 0.000 0.300 109 R C -1.331 175.008 176.300 0.065 0.000 0.984 109 R CA -0.588 55.545 56.100 0.055 0.000 0.882 109 R CB 1.388 31.713 30.300 0.041 0.000 1.180 109 R HN 0.988 nan 8.270 nan 0.000 0.444 110 A N 3.626 126.506 122.820 0.100 0.000 2.413 110 A HA 0.565 4.884 4.320 -0.003 0.000 0.307 110 A C -1.196 176.448 177.584 0.101 0.000 1.087 110 A CA -0.736 51.362 52.037 0.102 0.000 0.750 110 A CB 1.691 20.769 19.000 0.131 0.000 1.296 110 A HN 0.775 nan 8.150 nan 0.000 0.423 111 E N 0.547 120.783 120.200 0.060 0.000 2.199 111 E HA 0.508 4.856 4.350 -0.003 0.000 0.265 111 E C -1.508 175.061 176.600 -0.052 0.000 0.882 111 E CA -0.660 55.752 56.400 0.019 0.000 0.759 111 E CB 2.286 32.000 29.700 0.023 0.000 1.148 111 E HN 0.345 nan 8.360 nan 0.000 0.412 112 V N 4.199 123.992 119.914 -0.201 0.000 2.378 112 V HA 0.459 4.577 4.120 -0.003 0.000 0.288 112 V C -0.234 175.659 176.094 -0.334 0.000 1.016 112 V CA -0.565 61.538 62.300 -0.329 0.000 0.840 112 V CB 0.828 32.294 31.823 -0.596 0.000 0.994 112 V HN 0.689 nan 8.190 nan 0.000 0.431 113 K N 3.231 123.506 120.400 -0.209 0.000 2.607 113 K HA 0.599 4.918 4.320 -0.003 0.000 0.287 113 K C -1.535 174.963 176.600 -0.170 0.000 0.996 113 K CA -0.938 55.269 56.287 -0.134 0.000 0.876 113 K CB 1.358 33.837 32.500 -0.034 0.000 1.496 113 K HN 0.178 nan 8.250 nan 0.000 0.415 114 F N 1.604 121.536 119.950 -0.031 0.000 2.443 114 F HA 0.205 4.731 4.527 -0.003 0.000 0.353 114 F C 0.386 176.173 175.800 -0.021 0.000 1.101 114 F CA 0.272 58.251 58.000 -0.035 0.000 1.226 114 F CB 0.974 39.933 39.000 -0.069 0.000 1.140 114 F HN 0.327 nan 8.300 nan 0.000 0.557 115 E N 3.030 123.314 120.200 0.141 0.000 2.149 115 E HA 0.359 4.708 4.350 -0.003 0.000 0.255 115 E C 0.719 177.390 176.600 0.118 0.000 0.888 115 E CA 0.032 56.491 56.400 0.098 0.000 0.742 115 E CB 1.145 30.874 29.700 0.049 0.000 1.164 115 E HN 0.821 nan 8.360 nan 0.000 0.422 116 G N 4.729 113.592 108.800 0.106 0.000 2.611 116 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.301 116 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.301 116 G C 0.558 175.538 174.900 0.132 0.000 1.233 116 G CA 0.425 45.570 45.100 0.075 0.000 0.993 116 G HN 0.524 nan 8.290 nan 0.000 0.553 117 D N 1.201 121.664 120.400 0.105 0.000 2.355 117 D HA 0.171 4.810 4.640 -0.003 0.000 0.218 117 D C 1.179 177.637 176.300 0.264 0.000 1.004 117 D CA 1.310 55.388 54.000 0.131 0.000 0.880 117 D CB -0.039 40.797 40.800 0.059 0.000 0.911 117 D HN 0.348 nan 8.370 nan 0.000 0.528 118 T N 1.689 116.369 114.554 0.210 0.000 2.795 118 T HA 0.248 4.597 4.350 -0.003 0.000 0.282 118 T C -0.068 174.616 174.700 -0.027 0.000 0.980 118 T CA -0.662 61.500 62.100 0.104 0.000 1.012 118 T CB 2.036 70.933 68.868 0.047 0.000 0.936 118 T HN -0.107 nan 8.240 nan 0.000 0.457 119 L N 5.377 126.504 121.223 -0.161 0.000 2.265 119 L HA 0.556 4.895 4.340 -0.003 0.000 0.288 119 L C -0.904 175.885 176.870 -0.136 0.000 1.058 119 L CA -0.312 54.274 54.840 -0.423 0.000 0.809 119 L CB 0.552 42.384 42.059 -0.379 0.000 1.179 119 L HN 0.393 nan 8.230 nan 0.000 0.429 120 V N 5.331 125.160 119.914 -0.141 0.000 2.513 120 V HA 0.434 4.553 4.120 -0.003 0.000 0.299 120 V C -0.143 175.939 176.094 -0.021 0.000 1.035 120 V CA -0.824 61.451 62.300 -0.042 0.000 0.889 120 V CB 1.936 33.743 31.823 -0.027 0.000 0.988 120 V HN 0.815 nan 8.190 nan 0.000 0.440 121 N N 3.731 122.456 118.700 0.043 0.000 2.573 121 N HA 0.356 5.094 4.740 -0.003 0.000 0.262 121 N C -0.691 174.879 175.510 0.099 0.000 1.029 121 N CA -0.510 52.586 53.050 0.077 0.000 0.882 121 N CB 0.983 39.562 38.487 0.152 0.000 1.204 121 N HN 0.583 nan 8.380 nan 0.000 0.519 122 R N 3.469 124.010 120.500 0.068 0.000 2.229 122 R HA 0.512 4.851 4.340 -0.003 0.000 0.332 122 R C -0.403 175.942 176.300 0.074 0.000 0.989 122 R CA -0.477 55.664 56.100 0.069 0.000 0.842 122 R CB 0.993 31.318 30.300 0.043 0.000 1.119 122 R HN 0.500 nan 8.270 nan 0.000 0.456 123 I N 1.796 122.417 120.570 0.085 0.000 2.509 123 I HA 0.280 4.449 4.170 -0.003 0.000 0.293 123 I C -0.225 175.901 176.117 0.015 0.000 1.020 123 I CA -0.698 60.641 61.300 0.065 0.000 1.088 123 I CB 2.340 40.396 38.000 0.093 0.000 1.267 123 I HN 0.393 nan 8.210 nan 0.000 0.430 124 E N 5.836 126.030 120.200 -0.010 0.000 2.171 124 E HA 0.663 5.012 4.350 -0.003 0.000 0.271 124 E C -1.272 175.275 176.600 -0.088 0.000 0.916 124 E CA -0.769 55.596 56.400 -0.057 0.000 0.774 124 E CB 3.013 32.689 29.700 -0.040 0.000 1.128 124 E HN 0.394 nan 8.360 nan 0.000 0.403 125 L N 2.363 123.486 121.223 -0.166 0.000 2.385 125 L HA 0.529 4.867 4.340 -0.003 0.000 0.273 125 L C -1.500 175.251 176.870 -0.197 0.000 0.990 125 L CA -0.740 53.981 54.840 -0.198 0.000 0.821 125 L CB 1.090 42.961 42.059 -0.314 0.000 1.279 125 L HN 0.259 nan 8.230 nan 0.000 0.412 126 K N 3.628 123.967 120.400 -0.102 0.000 2.376 126 K HA 0.661 4.980 4.320 -0.003 0.000 0.257 126 K C -0.582 176.068 176.600 0.083 0.000 0.939 126 K CA -0.534 55.733 56.287 -0.033 0.000 0.809 126 K CB 2.060 34.553 32.500 -0.012 0.000 1.121 126 K HN 0.806 nan 8.250 nan 0.000 0.425 127 G N 3.163 112.067 108.800 0.173 0.000 2.470 127 G HA2 0.721 4.679 3.960 -0.003 0.000 0.320 127 G HA3 0.721 4.679 3.960 -0.003 0.000 0.320 127 G C -0.313 174.843 174.900 0.427 0.000 1.245 127 G CA -0.634 44.772 45.100 0.509 0.000 0.935 127 G HN 0.575 nan 8.290 nan 0.000 0.476 128 I N -1.319 119.474 120.570 0.372 0.000 3.042 128 I HA 0.623 4.791 4.170 -0.003 0.000 0.310 128 I C -0.109 176.015 176.117 0.011 0.000 1.117 128 I CA -0.998 60.412 61.300 0.182 0.000 1.003 128 I CB 2.514 40.559 38.000 0.074 0.000 1.228 128 I HN 0.491 nan 8.210 nan 0.000 0.443 129 D N 1.096 121.504 120.400 0.014 0.000 2.983 129 D HA -0.200 4.439 4.640 -0.003 0.000 0.225 129 D C -0.430 175.771 176.300 -0.165 0.000 1.174 129 D CA 1.153 55.106 54.000 -0.079 0.000 0.831 129 D CB -0.731 39.992 40.800 -0.128 0.000 1.104 129 D HN 0.371 nan 8.370 nan 0.000 0.421 130 F N 0.924 120.887 119.950 0.022 0.000 2.410 130 F HA 0.181 4.706 4.527 -0.004 0.000 0.334 130 F C 1.603 177.399 175.800 -0.007 0.000 1.134 130 F CA 0.172 58.166 58.000 -0.010 0.000 1.227 130 F CB 0.588 39.572 39.000 -0.027 0.000 1.194 130 F HN -0.378 nan 8.300 nan 0.000 0.571 131 K N 2.640 123.138 120.400 0.163 0.000 2.276 131 K HA 0.052 4.370 4.320 -0.003 0.000 0.285 131 K C 0.845 177.494 176.600 0.082 0.000 1.062 131 K CA -0.448 55.892 56.287 0.087 0.000 0.918 131 K CB 0.967 33.496 32.500 0.049 0.000 1.055 131 K HN 0.514 nan 8.250 nan 0.000 0.477 132 E N 2.040 122.283 120.200 0.071 0.000 2.246 132 E HA -0.264 4.085 4.350 -0.003 0.000 0.232 132 E C 0.618 177.223 176.600 0.010 0.000 1.087 132 E CA 2.104 58.532 56.400 0.048 0.000 0.964 132 E CB -0.114 29.616 29.700 0.049 0.000 0.827 132 E HN 0.718 nan 8.360 nan 0.000 0.476 133 D N -1.208 119.199 120.400 0.012 0.000 2.501 133 D HA 0.249 4.887 4.640 -0.003 0.000 0.224 133 D C 0.834 177.134 176.300 -0.001 0.000 1.202 133 D CA 0.300 54.302 54.000 0.004 0.000 0.829 133 D CB -0.227 40.580 40.800 0.012 0.000 1.023 133 D HN 0.123 nan 8.370 nan 0.000 0.499 134 G N 0.131 108.929 108.800 -0.004 0.000 2.525 134 G HA2 0.069 4.028 3.960 -0.003 0.000 0.287 134 G HA3 0.069 4.028 3.960 -0.003 0.000 0.287 134 G C 0.879 175.757 174.900 -0.036 0.000 1.350 134 G CA -0.592 44.506 45.100 -0.002 0.000 1.039 134 G HN -0.054 nan 8.290 nan 0.000 0.513 135 N N -0.892 117.788 118.700 -0.033 0.000 2.381 135 N HA -0.073 4.665 4.740 -0.003 0.000 0.182 135 N C 1.949 177.364 175.510 -0.158 0.000 1.025 135 N CA 0.736 53.750 53.050 -0.061 0.000 0.888 135 N CB 0.038 38.513 38.487 -0.020 0.000 0.965 135 N HN 0.362 nan 8.380 nan 0.000 0.438 136 I N 0.425 120.859 120.570 -0.227 0.000 2.594 136 I HA -0.033 4.135 4.170 -0.003 0.000 0.237 136 I C 2.090 177.890 176.117 -0.528 0.000 1.071 136 I CA 0.421 61.455 61.300 -0.443 0.000 1.427 136 I CB -0.272 37.353 38.000 -0.625 0.000 1.218 136 I HN -0.081 nan 8.210 nan 0.000 0.444 137 L N 0.366 121.345 121.223 -0.408 0.000 2.275 137 L HA -0.048 4.291 4.340 -0.003 0.000 0.215 137 L C 2.069 178.748 176.870 -0.318 0.000 1.119 137 L CA 1.094 55.680 54.840 -0.423 0.000 0.790 137 L CB -0.771 41.132 42.059 -0.260 0.000 0.919 137 L HN 0.405 nan 8.230 nan 0.000 0.443 138 G N -2.872 105.808 108.800 -0.200 0.000 3.042 138 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.212 138 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.212 138 G C 0.263 175.175 174.900 0.020 0.000 1.166 138 G CA -0.285 44.781 45.100 -0.057 0.000 0.767 138 G HN 0.538 nan 8.290 nan 0.000 0.546 139 H N -0.218 118.780 119.070 -0.120 0.000 2.750 139 H HA -0.112 4.442 4.556 -0.003 0.000 0.327 139 H C 0.490 175.788 175.328 -0.051 0.000 1.199 139 H CA 1.234 57.222 56.048 -0.100 0.000 1.149 139 H CB -1.168 28.535 29.762 -0.098 0.000 1.543 139 H HN 0.492 nan 8.280 nan 0.000 0.427 140 K N 0.701 121.108 120.400 0.013 0.000 2.414 140 K HA 0.306 4.624 4.320 -0.003 0.000 0.204 140 K C 0.663 177.285 176.600 0.036 0.000 1.026 140 K CA -0.035 56.269 56.287 0.028 0.000 1.108 140 K CB 1.213 33.720 32.500 0.013 0.000 0.855 140 K HN 0.156 nan 8.250 nan 0.000 0.517 141 L N 1.582 122.826 121.223 0.035 0.000 2.322 141 L HA 0.295 4.633 4.340 -0.003 0.000 0.279 141 L C 0.390 177.329 176.870 0.115 0.000 1.036 141 L CA -0.731 54.145 54.840 0.060 0.000 0.807 141 L CB 1.320 43.380 42.059 0.003 0.000 1.226 141 L HN 0.081 nan 8.230 nan 0.000 0.433 142 E N 0.633 120.910 120.200 0.129 0.000 2.390 142 E HA -0.001 4.347 4.350 -0.003 0.000 0.261 142 E C -1.098 175.640 176.600 0.229 0.000 1.076 142 E CA -0.249 56.247 56.400 0.161 0.000 0.905 142 E CB 0.868 30.645 29.700 0.128 0.000 0.984 142 E HN 0.338 nan 8.360 nan 0.000 0.427 143 Y N 4.319 124.689 120.300 0.116 0.000 2.667 143 Y HA 0.085 4.635 4.550 -0.000 0.000 0.340 143 Y C -0.739 175.251 175.900 0.151 0.000 1.303 143 Y CA -0.254 57.931 58.100 0.141 0.000 1.769 143 Y CB -0.833 37.689 38.460 0.103 0.000 1.804 143 Y HN 0.476 nan 8.280 nan 0.000 0.451 144 N N 0.577 119.311 118.700 0.057 0.000 3.364 144 N HA 0.409 5.148 4.740 -0.003 0.000 0.294 144 N C -2.317 173.309 175.510 0.194 0.000 1.562 144 N CA -1.021 52.071 53.050 0.071 0.000 0.862 144 N CB 1.363 39.908 38.487 0.096 0.000 1.691 144 N HN 0.091 nan 8.380 nan 0.000 0.572 145 Y N -0.867 119.464 120.300 0.051 0.000 2.474 145 Y HA 0.406 4.953 4.550 -0.004 0.000 0.326 145 Y C -1.466 174.481 175.900 0.077 0.000 1.160 145 Y CA -0.743 57.417 58.100 0.101 0.000 1.056 145 Y CB 1.621 40.138 38.460 0.095 0.000 1.330 145 Y HN 0.568 nan 8.280 nan 0.000 0.447 146 N N 1.960 120.623 118.700 -0.062 0.000 2.495 146 N HA 0.331 5.069 4.740 -0.003 0.000 0.280 146 N C -0.772 174.677 175.510 -0.101 0.000 1.168 146 N CA -0.444 52.531 53.050 -0.125 0.000 0.978 146 N CB 1.611 39.908 38.487 -0.318 0.000 1.191 146 N HN 0.460 nan 8.380 nan 0.000 0.497 147 S N 0.305 115.912 115.700 -0.154 0.000 2.564 147 S HA 0.224 4.693 4.470 -0.003 0.000 0.278 147 S C -0.578 173.826 174.600 -0.328 0.000 1.333 147 S CA -0.131 58.025 58.200 -0.074 0.000 1.048 147 S CB 0.043 63.232 63.200 -0.017 0.000 0.900 147 S HN 0.462 nan 8.310 nan 0.000 0.505 148 H N 0.575 119.700 119.070 0.091 0.000 3.012 148 H HA 0.390 4.950 4.556 0.007 0.000 0.367 148 H C -0.800 174.528 175.328 0.000 0.000 1.211 148 H CA -0.742 55.321 56.048 0.025 0.000 1.139 148 H CB 1.154 30.916 29.762 -0.000 0.000 1.838 148 H HN 0.557 nan 8.280 nan 0.000 0.550 149 N N 0.464 119.182 118.700 0.030 0.000 2.443 149 N HA 0.505 5.244 4.740 -0.003 0.000 0.295 149 N C -1.267 174.049 175.510 -0.324 0.000 1.076 149 N CA -0.695 52.248 53.050 -0.180 0.000 0.919 149 N CB 2.105 40.273 38.487 -0.532 0.000 1.176 149 N HN 0.072 nan 8.380 nan 0.000 0.487 150 V N 2.869 122.531 119.914 -0.419 0.000 2.409 150 V HA 0.286 4.405 4.120 -0.003 0.000 0.291 150 V C -1.114 174.743 176.094 -0.395 0.000 1.020 150 V CA -0.641 61.389 62.300 -0.451 0.000 0.848 150 V CB 0.348 31.875 31.823 -0.494 0.000 0.990 150 V HN 0.586 nan 8.190 nan 0.000 0.430 151 Y N 4.943 125.249 120.300 0.010 0.000 2.335 151 Y HA 0.587 5.132 4.550 -0.008 0.000 0.339 151 Y C 0.335 176.223 175.900 -0.019 0.000 0.987 151 Y CA -0.606 57.507 58.100 0.023 0.000 1.140 151 Y CB 1.133 39.611 38.460 0.030 0.000 1.173 151 Y HN 0.438 nan 8.280 nan 0.000 0.486 152 I N 5.979 126.521 120.570 -0.046 0.000 2.331 152 I HA 0.393 4.561 4.170 -0.003 0.000 0.292 152 I C -0.108 175.972 176.117 -0.062 0.000 0.998 152 I CA -0.548 60.687 61.300 -0.109 0.000 1.267 152 I CB 0.798 38.596 38.000 -0.336 0.000 1.386 152 I HN 0.593 nan 8.210 nan 0.000 0.476 153 M N 4.504 124.099 119.600 -0.009 0.000 2.644 153 M HA 0.797 5.275 4.480 -0.003 0.000 0.304 153 M C -0.653 175.625 176.300 -0.037 0.000 1.215 153 M CA -0.864 54.439 55.300 0.005 0.000 0.871 153 M CB 1.985 34.603 32.600 0.030 0.000 1.740 153 M HN 0.466 nan 8.290 nan 0.000 0.464 154 A N 0.857 123.665 122.820 -0.021 0.000 2.445 154 A HA 0.292 4.610 4.320 -0.003 0.000 0.242 154 A C -0.541 177.009 177.584 -0.057 0.000 1.075 154 A CA 0.057 52.058 52.037 -0.060 0.000 0.777 154 A CB -0.014 18.975 19.000 -0.017 0.000 1.013 154 A HN 0.826 nan 8.150 nan 0.000 0.493 155 D N 1.038 121.384 120.400 -0.091 0.000 2.456 155 D HA 0.273 4.912 4.640 -0.003 0.000 0.287 155 D C 0.830 177.102 176.300 -0.047 0.000 1.186 155 D CA -0.233 53.732 54.000 -0.059 0.000 0.916 155 D CB 0.313 41.072 40.800 -0.068 0.000 1.029 155 D HN 0.537 nan 8.370 nan 0.000 0.498 156 K N 0.581 120.967 120.400 -0.023 0.000 2.057 156 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 156 K C 1.591 178.190 176.600 -0.001 0.000 1.049 156 K CA 1.160 57.441 56.287 -0.009 0.000 0.931 156 K CB 0.224 32.725 32.500 0.003 0.000 0.714 156 K HN 0.360 nan 8.250 nan 0.000 0.440 157 Q N 0.834 120.635 119.800 0.001 0.000 2.364 157 Q HA -0.097 4.242 4.340 -0.003 0.000 0.209 157 Q C 0.905 176.911 176.000 0.010 0.000 0.977 157 Q CA 1.120 56.927 55.803 0.008 0.000 0.885 157 Q CB 0.023 28.765 28.738 0.008 0.000 0.941 157 Q HN 0.213 nan 8.270 nan 0.000 0.464 158 K N -0.006 120.397 120.400 0.004 0.000 2.387 158 K HA 0.116 4.434 4.320 -0.003 0.000 0.203 158 K C -0.088 176.522 176.600 0.017 0.000 1.030 158 K CA -0.119 56.175 56.287 0.012 0.000 1.099 158 K CB 0.496 33.000 32.500 0.007 0.000 0.863 158 K HN 0.016 nan 8.250 nan 0.000 0.529 159 N N 0.843 119.550 118.700 0.013 0.000 2.735 159 N HA -0.168 4.570 4.740 -0.003 0.000 0.248 159 N C -0.518 175.015 175.510 0.038 0.000 1.083 159 N CA 1.106 54.180 53.050 0.040 0.000 0.703 159 N CB -0.976 37.554 38.487 0.071 0.000 1.005 159 N HN 0.506 nan 8.380 nan 0.000 0.550 160 G N -1.175 107.560 108.800 -0.109 0.000 2.871 160 G HA2 0.709 4.668 3.960 -0.003 0.000 0.282 160 G HA3 0.709 4.668 3.960 -0.003 0.000 0.282 160 G C -0.675 173.907 174.900 -0.530 0.000 1.212 160 G CA -0.268 44.593 45.100 -0.399 0.000 0.812 160 G HN 0.596 nan 8.290 nan 0.000 0.547 161 I N -1.997 118.178 120.570 -0.659 0.000 3.042 161 I HA 0.850 5.019 4.170 -0.003 0.000 0.310 161 I C -0.957 175.032 176.117 -0.213 0.000 1.117 161 I CA -1.226 59.800 61.300 -0.456 0.000 1.003 161 I CB 2.713 40.328 38.000 -0.642 0.000 1.228 161 I HN 0.668 nan 8.210 nan 0.000 0.443 162 K N 2.603 122.947 120.400 -0.094 0.000 2.443 162 K HA 0.889 5.208 4.320 -0.003 0.000 0.251 162 K C -1.714 174.923 176.600 0.062 0.000 0.972 162 K CA -0.897 55.398 56.287 0.013 0.000 0.833 162 K CB 2.822 35.349 32.500 0.043 0.000 1.317 162 K HN 0.541 nan 8.250 nan 0.000 0.441 163 V N 0.976 120.966 119.914 0.126 0.000 2.891 163 V HA 0.405 4.523 4.120 -0.003 0.000 0.304 163 V C -1.462 174.734 176.094 0.170 0.000 1.171 163 V CA -0.918 61.493 62.300 0.184 0.000 0.943 163 V CB 1.837 33.825 31.823 0.273 0.000 1.037 163 V HN 1.021 nan 8.190 nan 0.000 0.427 164 N N 3.834 122.613 118.700 0.132 0.000 2.352 164 N HA 0.751 5.489 4.740 -0.003 0.000 0.291 164 N C -1.331 174.232 175.510 0.088 0.000 1.040 164 N CA -0.344 52.626 53.050 -0.135 0.000 0.864 164 N CB 2.773 41.099 38.487 -0.270 0.000 1.440 164 N HN 0.703 nan 8.380 nan 0.000 0.483 165 F N -0.648 119.189 119.950 -0.189 0.000 2.741 165 F HA 0.580 5.106 4.527 -0.002 0.000 0.311 165 F C -1.583 174.128 175.800 -0.148 0.000 1.149 165 F CA -1.005 56.925 58.000 -0.116 0.000 0.930 165 F CB 1.159 40.102 39.000 -0.096 0.000 1.312 165 F HN 0.203 nan 8.300 nan 0.000 0.450 166 K N 2.681 123.107 120.400 0.042 0.000 2.323 166 K HA 0.626 4.944 4.320 -0.003 0.000 0.259 166 K C -1.366 175.149 176.600 -0.141 0.000 0.947 166 K CA -0.822 55.415 56.287 -0.083 0.000 0.819 166 K CB 2.239 34.719 32.500 -0.033 0.000 1.109 166 K HN 0.461 nan 8.250 nan 0.000 0.429 167 I N 3.226 123.622 120.570 -0.290 0.000 2.377 167 I HA 0.296 4.464 4.170 -0.003 0.000 0.293 167 I C 0.040 175.939 176.117 -0.364 0.000 0.987 167 I CA -0.698 60.255 61.300 -0.578 0.000 1.185 167 I CB 1.430 39.075 38.000 -0.592 0.000 1.341 167 I HN 0.476 nan 8.210 nan 0.000 0.455 168 R N 5.600 125.998 120.500 -0.170 0.000 2.215 168 R HA 0.347 4.686 4.340 -0.003 0.000 0.336 168 R C -0.605 175.575 176.300 -0.201 0.000 0.996 168 R CA -0.631 55.403 56.100 -0.111 0.000 0.847 168 R CB 0.810 31.120 30.300 0.018 0.000 1.127 168 R HN 0.462 nan 8.270 nan 0.000 0.465 169 H N 2.368 121.439 119.070 0.002 0.000 2.604 169 H HA 0.135 4.690 4.556 -0.000 0.000 0.306 169 H C -0.082 175.257 175.328 0.018 0.000 1.075 169 H CA -0.610 55.433 56.048 -0.009 0.000 1.357 169 H CB 0.799 30.600 29.762 0.064 0.000 1.426 169 H HN 0.337 nan 8.280 nan 0.000 0.470 170 N N 3.570 122.340 118.700 0.117 0.000 2.447 170 N HA 0.043 4.782 4.740 -0.003 0.000 0.263 170 N C 0.434 176.005 175.510 0.101 0.000 1.226 170 N CA 0.186 53.289 53.050 0.089 0.000 0.906 170 N CB 0.840 39.367 38.487 0.067 0.000 1.060 170 N HN 0.470 nan 8.380 nan 0.000 0.468 171 I N 1.258 121.877 120.570 0.082 0.000 2.577 171 I HA 0.031 4.200 4.170 -0.003 0.000 0.300 171 I C 1.820 177.972 176.117 0.059 0.000 0.990 171 I CA -0.562 60.780 61.300 0.069 0.000 1.283 171 I CB 1.017 39.052 38.000 0.058 0.000 1.411 171 I HN 0.563 nan 8.210 nan 0.000 0.515 172 E N 2.226 122.459 120.200 0.055 0.000 2.209 172 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 172 E C 0.678 177.302 176.600 0.041 0.000 0.993 172 E CA 1.388 57.819 56.400 0.051 0.000 0.819 172 E CB -0.358 29.370 29.700 0.046 0.000 0.745 172 E HN 0.776 nan 8.360 nan 0.000 0.477 173 D N -0.055 120.367 120.400 0.037 0.000 2.349 173 D HA 0.035 4.674 4.640 -0.003 0.000 0.224 173 D C 1.407 177.725 176.300 0.029 0.000 1.029 173 D CA 0.763 54.781 54.000 0.030 0.000 0.879 173 D CB 0.365 41.181 40.800 0.026 0.000 0.906 173 D HN 0.357 nan 8.370 nan 0.000 0.528 174 G N -0.884 107.936 108.800 0.034 0.000 2.234 174 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.235 174 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.235 174 G C 0.524 175.442 174.900 0.030 0.000 0.997 174 G CA 0.330 45.448 45.100 0.030 0.000 0.623 174 G HN 0.604 nan 8.290 nan 0.000 0.514 175 S N -0.823 114.896 115.700 0.033 0.000 2.598 175 S HA 0.762 5.231 4.470 -0.003 0.000 0.267 175 S C 0.484 175.110 174.600 0.043 0.000 1.189 175 S CA 0.503 58.723 58.200 0.033 0.000 1.010 175 S CB 1.094 64.313 63.200 0.032 0.000 1.084 175 S HN 1.690 nan 8.310 nan 0.000 0.541 176 V N 0.737 120.679 119.914 0.046 0.000 2.789 176 V HA 0.739 4.857 4.120 -0.003 0.000 0.311 176 V C -1.172 174.968 176.094 0.077 0.000 1.073 176 V CA -0.958 61.378 62.300 0.059 0.000 0.921 176 V CB 1.462 33.309 31.823 0.040 0.000 1.009 176 V HN 0.773 nan 8.190 nan 0.000 0.426 177 Q N 3.541 123.415 119.800 0.124 0.000 2.372 177 Q HA 0.605 4.943 4.340 -0.003 0.000 0.259 177 Q C -1.123 174.984 176.000 0.180 0.000 0.993 177 Q CA -0.356 55.549 55.803 0.170 0.000 0.854 177 Q CB 1.259 30.135 28.738 0.231 0.000 1.231 177 Q HN 0.886 nan 8.270 nan 0.000 0.462 178 L N 2.813 124.100 121.223 0.106 0.000 2.367 178 L HA 0.606 4.944 4.340 -0.003 0.000 0.275 178 L C -0.059 176.814 176.870 0.004 0.000 1.129 178 L CA -0.660 54.199 54.840 0.031 0.000 0.839 178 L CB 0.875 42.936 42.059 0.004 0.000 1.133 178 L HN 0.773 nan 8.230 nan 0.000 0.453 179 A N 3.311 126.061 122.820 -0.117 0.000 2.431 179 A HA 0.321 4.639 4.320 -0.003 0.000 0.318 179 A C -0.600 176.833 177.584 -0.252 0.000 1.330 179 A CA -0.675 51.131 52.037 -0.385 0.000 0.804 179 A CB 0.234 18.978 19.000 -0.427 0.000 1.135 179 A HN 0.682 nan 8.150 nan 0.000 0.483 180 D N 1.856 122.122 120.400 -0.223 0.000 2.317 180 D HA 0.236 4.875 4.640 -0.003 0.000 0.252 180 D C -0.723 175.460 176.300 -0.194 0.000 1.174 180 D CA 0.536 54.456 54.000 -0.133 0.000 0.866 180 D CB 0.696 41.499 40.800 0.005 0.000 1.127 180 D HN 0.572 nan 8.370 nan 0.000 0.467 181 H N 1.770 120.491 119.070 -0.582 0.000 2.488 181 H HA 0.265 4.821 4.556 -0.000 0.000 0.322 181 H C -0.740 174.192 175.328 -0.660 0.000 1.078 181 H CA -0.177 55.456 56.048 -0.693 0.000 1.260 181 H CB 0.536 29.386 29.762 -1.520 0.000 1.425 181 H HN 0.309 nan 8.280 nan 0.000 0.471 182 Y N 1.507 121.768 120.300 -0.064 0.000 2.377 182 Y HA 0.360 4.910 4.550 0.000 0.000 0.339 182 Y C 0.123 176.047 175.900 0.039 0.000 1.011 182 Y CA -0.543 57.573 58.100 0.028 0.000 1.093 182 Y CB 1.765 40.293 38.460 0.114 0.000 1.201 182 Y HN 0.556 nan 8.280 nan 0.000 0.455 183 Q N 2.569 122.487 119.800 0.198 0.000 2.379 183 Q HA 0.518 4.856 4.340 -0.003 0.000 0.278 183 Q C -1.956 174.143 176.000 0.165 0.000 1.068 183 Q CA -0.910 55.007 55.803 0.190 0.000 0.816 183 Q CB 2.526 31.413 28.738 0.247 0.000 1.387 183 Q HN 0.791 nan 8.270 nan 0.000 0.413 184 Q N 1.688 121.573 119.800 0.141 0.000 2.345 184 Q HA 0.524 4.862 4.340 -0.003 0.000 0.275 184 Q C -1.847 174.214 176.000 0.102 0.000 1.063 184 Q CA -0.585 55.271 55.803 0.089 0.000 0.819 184 Q CB 2.039 30.826 28.738 0.080 0.000 1.356 184 Q HN 0.665 nan 8.270 nan 0.000 0.418 185 N N 0.426 119.140 118.700 0.024 0.000 2.225 185 N HA 0.670 5.409 4.740 -0.003 0.000 0.298 185 N C -1.738 173.789 175.510 0.029 0.000 1.076 185 N CA -0.520 52.579 53.050 0.082 0.000 0.792 185 N CB 2.325 40.843 38.487 0.050 0.000 1.498 185 N HN 0.569 nan 8.380 nan 0.000 0.474 186 T N -2.195 112.500 114.554 0.236 0.000 2.916 186 T HA 0.636 4.984 4.350 -0.003 0.000 0.305 186 T C -3.117 171.828 174.700 0.409 0.000 1.119 186 T CA -1.979 60.273 62.100 0.254 0.000 1.008 186 T CB 2.220 71.180 68.868 0.153 0.000 1.129 186 T HN 0.120 nan 8.240 nan 0.000 0.480 187 P HA 0.397 nan 4.420 nan 0.000 0.274 187 P C 0.503 177.919 177.300 0.194 0.000 1.231 187 P CA -0.583 62.684 63.100 0.279 0.000 0.790 187 P CB 0.941 32.746 31.700 0.175 0.000 0.951 188 I N 0.177 120.841 120.570 0.158 0.000 2.480 188 I HA 0.036 4.204 4.170 -0.003 0.000 0.251 188 I C 1.643 177.809 176.117 0.080 0.000 1.124 188 I CA 0.775 62.140 61.300 0.109 0.000 1.444 188 I CB -0.532 37.520 38.000 0.087 0.000 1.098 188 I HN 0.420 nan 8.210 nan 0.000 0.428 189 G N -0.230 108.613 108.800 0.072 0.000 2.616 189 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.268 189 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.268 189 G C -0.009 174.921 174.900 0.050 0.000 1.213 189 G CA -0.118 45.013 45.100 0.052 0.000 0.926 189 G HN 0.045 nan 8.290 nan 0.000 0.523 190 D N -0.778 119.645 120.400 0.037 0.000 2.354 190 D HA 0.122 4.760 4.640 -0.003 0.000 0.209 190 D C 1.755 178.071 176.300 0.028 0.000 1.015 190 D CA 0.377 54.398 54.000 0.034 0.000 0.867 190 D CB -0.092 40.723 40.800 0.026 0.000 0.933 190 D HN 0.449 nan 8.370 nan 0.000 0.520 191 G N 1.344 110.157 108.800 0.022 0.000 2.614 191 G HA2 0.279 4.237 3.960 -0.003 0.000 0.239 191 G HA3 0.279 4.237 3.960 -0.003 0.000 0.239 191 G C -2.044 172.862 174.900 0.011 0.000 1.240 191 G CA -0.761 44.346 45.100 0.011 0.000 0.842 191 G HN 0.042 nan 8.290 nan 0.000 0.584 192 P HA 0.294 nan 4.420 nan 0.000 0.270 192 P C -0.067 177.226 177.300 -0.011 0.000 1.223 192 P CA -0.196 62.906 63.100 0.004 0.000 0.785 192 P CB 1.173 32.870 31.700 -0.004 0.000 0.923 193 V N -1.250 118.666 119.914 0.003 0.000 3.074 193 V HA 0.528 4.647 4.120 -0.003 0.000 0.314 193 V C -0.369 175.727 176.094 0.002 0.000 1.117 193 V CA -1.305 60.981 62.300 -0.024 0.000 1.014 193 V CB 1.637 33.470 31.823 0.016 0.000 1.057 193 V HN 0.255 nan 8.190 nan 0.000 0.438 194 L N 2.583 123.788 121.223 -0.030 0.000 2.260 194 L HA 0.467 4.805 4.340 -0.003 0.000 0.289 194 L C -0.415 176.498 176.870 0.073 0.000 1.057 194 L CA -0.189 54.635 54.840 -0.027 0.000 0.811 194 L CB 0.954 42.944 42.059 -0.115 0.000 1.184 194 L HN 0.477 nan 8.230 nan 0.000 0.429 195 L N 6.303 127.563 121.223 0.060 0.000 2.264 195 L HA 0.454 4.793 4.340 -0.003 0.000 0.289 195 L C -1.925 175.001 176.870 0.094 0.000 1.044 195 L CA -1.759 53.122 54.840 0.069 0.000 0.807 195 L CB 1.435 43.520 42.059 0.042 0.000 1.192 195 L HN 0.387 nan 8.230 nan 0.000 0.425 196 P HA 0.206 nan 4.420 nan 0.000 0.282 196 P C -1.001 176.452 177.300 0.254 0.000 1.249 196 P CA -0.668 62.607 63.100 0.291 0.000 0.806 196 P CB 1.036 32.945 31.700 0.348 0.000 0.984 197 D N 1.169 121.728 120.400 0.265 0.000 2.419 197 D HA 0.015 4.653 4.640 -0.003 0.000 0.236 197 D C 0.392 176.775 176.300 0.138 0.000 1.165 197 D CA 0.496 54.533 54.000 0.061 0.000 0.882 197 D CB -0.002 40.701 40.800 -0.163 0.000 1.201 197 D HN 0.245 nan 8.370 nan 0.000 0.443 198 N N 2.369 121.135 118.700 0.110 0.000 2.359 198 N HA -0.004 4.734 4.740 -0.003 0.000 0.261 198 N C 0.184 175.812 175.510 0.196 0.000 1.267 198 N CA 0.654 53.782 53.050 0.131 0.000 0.864 198 N CB 0.092 38.641 38.487 0.104 0.000 1.063 198 N HN 0.499 nan 8.380 nan 0.000 0.474 199 H N -0.556 118.570 119.070 0.093 0.000 2.902 199 H HA 0.357 4.911 4.556 -0.004 0.000 0.297 199 H C -1.297 174.106 175.328 0.125 0.000 1.406 199 H CA -0.882 55.202 56.048 0.060 0.000 1.134 199 H CB 0.623 30.338 29.762 -0.078 0.000 1.833 199 H HN 0.487 nan 8.280 nan 0.000 0.527 200 Y N -0.088 120.168 120.300 -0.074 0.000 2.602 200 Y HA 0.718 5.266 4.550 -0.004 0.000 0.342 200 Y C -1.404 174.378 175.900 -0.197 0.000 1.029 200 Y CA -1.443 56.458 58.100 -0.331 0.000 1.080 200 Y CB 1.590 39.628 38.460 -0.703 0.000 1.284 200 Y HN 0.489 nan 8.280 nan 0.000 0.485 201 L N 2.441 123.611 121.223 -0.088 0.000 2.317 201 L HA 0.564 4.902 4.340 -0.003 0.000 0.281 201 L C -0.517 176.357 176.870 0.005 0.000 1.024 201 L CA -0.947 53.816 54.840 -0.129 0.000 0.810 201 L CB 1.976 43.970 42.059 -0.108 0.000 1.240 201 L HN 0.709 nan 8.230 nan 0.000 0.427 202 S N 1.710 117.375 115.700 -0.058 0.000 2.422 202 S HA 0.506 4.975 4.470 -0.003 0.000 0.308 202 S C -0.915 173.642 174.600 -0.071 0.000 1.097 202 S CA -0.413 57.817 58.200 0.051 0.000 1.099 202 S CB 0.404 63.665 63.200 0.101 0.000 0.976 202 S HN 0.235 nan 8.310 nan 0.000 0.471 203 Y N 2.100 122.408 120.300 0.014 0.000 2.330 203 Y HA 0.437 4.983 4.550 -0.006 0.000 0.336 203 Y C 0.470 176.428 175.900 0.096 0.000 1.036 203 Y CA -0.536 57.590 58.100 0.043 0.000 1.125 203 Y CB 1.220 39.694 38.460 0.024 0.000 1.194 203 Y HN 0.511 nan 8.280 nan 0.000 0.469 204 Q N 1.577 121.526 119.800 0.249 0.000 2.337 204 Q HA 0.660 4.998 4.340 -0.003 0.000 0.266 204 Q C -1.247 174.914 176.000 0.269 0.000 1.023 204 Q CA -0.662 55.295 55.803 0.257 0.000 0.829 204 Q CB 2.113 31.011 28.738 0.266 0.000 1.306 204 Q HN 0.560 nan 8.270 nan 0.000 0.449 205 S N 0.876 116.718 115.700 0.236 0.000 2.547 205 S HA 0.880 5.349 4.470 -0.003 0.000 0.281 205 S C -1.438 173.243 174.600 0.134 0.000 1.118 205 S CA -0.844 57.437 58.200 0.134 0.000 0.947 205 S CB 1.783 64.962 63.200 -0.035 0.000 1.053 205 S HN 0.625 nan 8.310 nan 0.000 0.482 206 A N 3.204 126.069 122.820 0.076 0.000 2.359 206 A HA 0.783 5.101 4.320 -0.003 0.000 0.303 206 A C -1.038 176.550 177.584 0.007 0.000 1.066 206 A CA -0.662 51.417 52.037 0.069 0.000 0.730 206 A CB 0.683 19.742 19.000 0.098 0.000 1.211 206 A HN 0.776 nan 8.150 nan 0.000 0.439 207 L N 2.581 123.779 121.223 -0.041 0.000 2.307 207 L HA 0.720 5.059 4.340 -0.003 0.000 0.284 207 L C 0.462 177.340 176.870 0.014 0.000 1.023 207 L CA -0.391 54.360 54.840 -0.150 0.000 0.810 207 L CB 1.682 43.395 42.059 -0.577 0.000 1.231 207 L HN 0.924 nan 8.230 nan 0.000 0.423 208 S N 2.092 117.871 115.700 0.132 0.000 2.794 208 S HA 0.711 5.179 4.470 -0.003 0.000 0.299 208 S C -1.167 173.541 174.600 0.180 0.000 1.179 208 S CA -1.099 57.227 58.200 0.210 0.000 0.838 208 S CB 2.712 65.975 63.200 0.105 0.000 1.206 208 S HN 0.390 nan 8.310 nan 0.000 0.523 209 K N 0.871 121.328 120.400 0.095 0.000 2.375 209 K HA 0.450 4.768 4.320 -0.003 0.000 0.249 209 K C -1.785 174.928 176.600 0.188 0.000 0.942 209 K CA -0.511 55.812 56.287 0.059 0.000 0.806 209 K CB 1.895 34.349 32.500 -0.076 0.000 1.227 209 K HN 0.776 nan 8.250 nan 0.000 0.430 210 D N 3.724 124.366 120.400 0.403 0.000 2.336 210 D HA 0.111 4.749 4.640 -0.003 0.000 0.249 210 D C -1.410 174.917 176.300 0.046 0.000 1.213 210 D CA -1.966 52.086 54.000 0.087 0.000 0.870 210 D CB 1.104 41.823 40.800 -0.135 0.000 1.076 210 D HN 0.091 nan 8.370 nan 0.000 0.483 211 P HA -0.072 nan 4.420 nan 0.000 0.225 211 P C 0.353 177.643 177.300 -0.016 0.000 1.148 211 P CA 0.562 63.670 63.100 0.013 0.000 0.779 211 P CB 0.419 32.123 31.700 0.007 0.000 0.780 212 N N -0.078 118.594 118.700 -0.046 0.000 2.336 212 N HA 0.002 4.740 4.740 -0.003 0.000 0.189 212 N C 0.268 175.718 175.510 -0.101 0.000 1.113 212 N CA 0.347 53.360 53.050 -0.063 0.000 0.858 212 N CB 0.174 38.623 38.487 -0.064 0.000 0.970 212 N HN 0.242 nan 8.380 nan 0.000 0.471 213 E N 1.317 121.423 120.200 -0.156 0.000 2.113 213 E HA 0.184 4.532 4.350 -0.003 0.000 0.273 213 E C 0.519 177.043 176.600 -0.126 0.000 0.924 213 E CA -0.373 55.870 56.400 -0.262 0.000 0.764 213 E CB 0.756 30.013 29.700 -0.738 0.000 1.104 213 E HN -0.155 nan 8.360 nan 0.000 0.406 214 K N 3.499 123.857 120.400 -0.070 0.000 2.361 214 K HA 0.161 4.480 4.320 -0.003 0.000 0.196 214 K C 0.338 176.958 176.600 0.033 0.000 1.039 214 K CA 0.156 56.439 56.287 -0.006 0.000 1.001 214 K CB 0.254 32.750 32.500 -0.007 0.000 0.795 214 K HN 0.368 nan 8.250 nan 0.000 0.495 215 R N 1.515 122.029 120.500 0.024 0.000 2.649 215 R HA 0.063 4.402 4.340 -0.003 0.000 0.270 215 R C -0.012 176.421 176.300 0.222 0.000 1.105 215 R CA -0.474 55.681 56.100 0.093 0.000 1.193 215 R CB 0.271 30.613 30.300 0.070 0.000 1.120 215 R HN -0.072 nan 8.270 nan 0.000 0.561 216 D N 1.399 121.952 120.400 0.254 0.000 2.348 216 D HA 0.061 4.700 4.640 -0.003 0.000 0.253 216 D C -0.629 175.973 176.300 0.503 0.000 1.161 216 D CA 0.433 54.653 54.000 0.367 0.000 0.876 216 D CB 0.382 41.388 40.800 0.342 0.000 1.160 216 D HN 0.526 nan 8.370 nan 0.000 0.459 217 H N 1.510 120.601 119.070 0.035 0.000 2.981 217 H HA 0.487 5.042 4.556 -0.002 0.000 0.327 217 H C -1.705 172.951 175.328 -1.121 0.000 1.342 217 H CA -1.109 54.657 56.048 -0.469 0.000 1.123 217 H CB 0.850 30.476 29.762 -0.227 0.000 1.851 217 H HN 0.415 nan 8.280 nan 0.000 0.531 218 M N 2.311 121.274 119.600 -1.061 0.000 2.271 218 M HA 0.407 4.885 4.480 -0.003 0.000 0.285 218 M C -1.938 174.275 176.300 -0.144 0.000 1.059 218 M CA -0.801 54.104 55.300 -0.658 0.000 0.940 218 M CB 1.987 34.200 32.600 -0.646 0.000 1.636 218 M HN 0.389 nan 8.290 nan 0.000 0.460 219 V N 5.371 125.270 119.914 -0.026 0.000 2.432 219 V HA 0.460 4.579 4.120 -0.003 0.000 0.275 219 V C -0.749 175.359 176.094 0.022 0.000 1.043 219 V CA -0.640 61.662 62.300 0.003 0.000 0.925 219 V CB 1.285 33.121 31.823 0.022 0.000 0.985 219 V HN 0.734 nan 8.190 nan 0.000 0.466 220 L N 6.808 128.047 121.223 0.026 0.000 2.349 220 L HA 0.707 5.046 4.340 -0.003 0.000 0.278 220 L C -1.061 175.792 176.870 -0.027 0.000 0.996 220 L CA -0.360 54.508 54.840 0.047 0.000 0.825 220 L CB 1.576 43.758 42.059 0.204 0.000 1.243 220 L HN 0.606 nan 8.230 nan 0.000 0.412 221 L N 4.609 125.800 121.223 -0.053 0.000 2.305 221 L HA 0.631 4.969 4.340 -0.003 0.000 0.284 221 L C -0.792 175.971 176.870 -0.177 0.000 1.013 221 L CA 0.248 55.000 54.840 -0.147 0.000 0.819 221 L CB 1.400 43.403 42.059 -0.095 0.000 1.227 221 L HN 0.737 nan 8.230 nan 0.000 0.417 222 E N 3.864 123.871 120.200 -0.322 0.000 2.293 222 E HA 0.487 4.836 4.350 -0.003 0.000 0.270 222 E C -1.738 174.552 176.600 -0.517 0.000 0.879 222 E CA -0.609 55.664 56.400 -0.211 0.000 0.756 222 E CB 2.103 31.795 29.700 -0.014 0.000 1.208 222 E HN 0.399 nan 8.360 nan 0.000 0.428 223 F N 1.098 121.053 119.950 0.007 0.000 2.520 223 F HA 0.477 5.004 4.527 0.000 0.000 0.322 223 F C -0.482 175.214 175.800 -0.174 0.000 1.103 223 F CA -0.804 57.170 58.000 -0.044 0.000 0.926 223 F CB 1.809 40.800 39.000 -0.015 0.000 1.154 223 F HN 0.071 nan 8.300 nan 0.000 0.453 224 V N 1.931 121.787 119.914 -0.096 0.000 2.569 224 V HA 0.595 4.713 4.120 -0.003 0.000 0.301 224 V C -0.795 175.146 176.094 -0.256 0.000 1.044 224 V CA -0.657 61.385 62.300 -0.429 0.000 0.874 224 V CB 1.920 33.307 31.823 -0.726 0.000 1.002 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 3.474 117.863 114.554 -0.275 0.000 2.879 225 T HA 0.724 5.073 4.350 -0.003 0.000 0.290 225 T C 0.119 174.601 174.700 -0.363 0.000 0.993 225 T CA -0.297 61.654 62.100 -0.248 0.000 0.975 225 T CB 1.839 70.617 68.868 -0.149 0.000 0.981 225 T HN 0.984 nan 8.240 nan 0.000 0.439 226 A N 2.392 124.889 122.820 -0.538 0.000 2.407 226 A HA 0.873 5.192 4.320 -0.003 0.000 0.248 226 A C 0.364 177.625 177.584 -0.539 0.000 1.082 226 A CA -0.189 51.439 52.037 -0.681 0.000 0.785 226 A CB 0.063 18.222 19.000 -1.401 0.000 1.020 226 A HN 1.308 nan 8.150 nan 0.000 0.489 227 A N -0.452 121.981 122.820 -0.646 0.000 2.557 227 A HA 0.776 5.095 4.320 -0.003 0.000 0.292 227 A C 0.531 177.703 177.584 -0.686 0.000 1.139 227 A CA 0.014 51.660 52.037 -0.651 0.000 0.665 227 A CB 0.147 18.721 19.000 -0.709 0.000 1.285 227 A HN 2.645 nan 8.150 nan 0.000 0.433 228 G N -1.276 107.328 108.800 -0.327 0.000 2.179 228 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.220 228 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.220 228 G C -0.119 174.811 174.900 0.051 0.000 0.990 228 G CA 0.179 45.267 45.100 -0.019 0.000 0.646 228 G HN 1.100 nan 8.290 nan 0.000 0.517 229 I N 2.973 123.552 120.570 0.014 0.000 2.359 229 I HA 0.359 4.527 4.170 -0.003 0.000 0.284 229 I C 1.158 177.405 176.117 0.217 0.000 1.018 229 I CA -0.231 61.107 61.300 0.064 0.000 1.173 229 I CB 1.336 39.307 38.000 -0.048 0.000 1.326 229 I HN 0.274 nan 8.210 nan 0.000 0.462 230 T N 0.000 114.623 114.554 0.114 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 230 T CA 0.000 62.107 62.100 0.012 0.000 1.349 230 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658