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 1la6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 L N 3.157 124.398 121.223 0.030 0.000 2.367 2 L HA 0.519 4.850 4.340 -0.014 0.000 0.275 2 L C 1.152 178.038 176.870 0.027 0.000 1.129 2 L CA -0.371 54.494 54.840 0.042 0.000 0.839 2 L CB 1.087 43.189 42.059 0.072 0.000 1.133 2 L HN 0.956 nan 8.230 nan 0.000 0.453 3 S N 0.627 116.340 115.700 0.022 0.000 2.681 3 S HA 0.186 4.647 4.470 -0.014 0.000 0.270 3 S C 0.614 175.220 174.600 0.010 0.000 1.209 3 S CA -0.832 57.375 58.200 0.013 0.000 0.988 3 S CB 1.304 64.510 63.200 0.009 0.000 1.006 3 S HN 0.600 nan 8.310 nan 0.000 0.558 4 D N 0.417 120.820 120.400 0.005 0.000 2.178 4 D HA -0.104 4.527 4.640 -0.014 0.000 0.202 4 D C 1.716 178.015 176.300 -0.001 0.000 0.974 4 D CA 1.138 55.139 54.000 0.002 0.000 0.841 4 D CB -0.162 40.639 40.800 0.000 0.000 0.953 4 D HN 0.704 nan 8.370 nan 0.000 0.478 5 K N 0.915 121.316 120.400 0.000 0.000 2.097 5 K HA -0.149 4.162 4.320 -0.014 0.000 0.206 5 K C 1.394 177.993 176.600 -0.002 0.000 1.049 5 K CA 1.239 57.525 56.287 -0.002 0.000 0.933 5 K CB 0.207 32.707 32.500 -0.001 0.000 0.717 5 K HN -0.109 nan 8.250 nan 0.000 0.442 6 D N 0.920 121.323 120.400 0.005 0.000 2.117 6 D HA -0.119 4.513 4.640 -0.014 0.000 0.198 6 D C 1.749 178.044 176.300 -0.009 0.000 0.982 6 D CA 1.201 55.207 54.000 0.011 0.000 0.828 6 D CB 0.048 40.868 40.800 0.034 0.000 0.967 6 D HN 0.285 nan 8.370 nan 0.000 0.464 7 K N 0.780 121.174 120.400 -0.010 0.000 2.097 7 K HA -0.046 4.265 4.320 -0.014 0.000 0.206 7 K C 2.147 178.718 176.600 -0.048 0.000 1.049 7 K CA 1.076 57.343 56.287 -0.035 0.000 0.933 7 K CB -0.031 32.460 32.500 -0.015 0.000 0.717 7 K HN 0.005 nan 8.250 nan 0.000 0.442 8 A N 1.607 124.410 122.820 -0.027 0.000 1.898 8 A HA -0.088 4.223 4.320 -0.014 0.000 0.216 8 A C 2.398 179.966 177.584 -0.027 0.000 1.181 8 A CA 1.743 53.766 52.037 -0.023 0.000 0.620 8 A CB -0.672 18.320 19.000 -0.013 0.000 0.819 8 A HN 0.319 nan 8.150 nan 0.000 0.442 9 A N -0.518 122.287 122.820 -0.025 0.000 1.902 9 A HA -0.012 4.300 4.320 -0.014 0.000 0.217 9 A C 2.219 179.783 177.584 -0.033 0.000 1.181 9 A CA 1.857 53.883 52.037 -0.018 0.000 0.623 9 A CB -0.919 18.077 19.000 -0.007 0.000 0.818 9 A HN 0.404 nan 8.150 nan 0.000 0.443 10 V N -0.086 119.776 119.914 -0.087 0.000 2.358 10 V HA -0.233 3.878 4.120 -0.014 0.000 0.246 10 V C 2.619 178.643 176.094 -0.117 0.000 1.047 10 V CA 2.111 64.301 62.300 -0.183 0.000 1.035 10 V CB -0.819 30.727 31.823 -0.462 0.000 0.658 10 V HN 0.503 nan 8.190 nan 0.000 0.452 11 R N 0.119 120.567 120.500 -0.086 0.000 2.075 11 R HA -0.071 4.260 4.340 -0.014 0.000 0.232 11 R C 2.468 178.788 176.300 0.033 0.000 1.126 11 R CA 1.410 57.505 56.100 -0.008 0.000 0.963 11 R CB -0.566 29.723 30.300 -0.018 0.000 0.858 11 R HN 0.528 nan 8.270 nan 0.000 0.435 12 A N 1.283 124.104 122.820 0.001 0.000 1.902 12 A HA -0.162 4.149 4.320 -0.014 0.000 0.217 12 A C 2.087 179.662 177.584 -0.014 0.000 1.181 12 A CA 1.087 53.120 52.037 -0.006 0.000 0.623 12 A CB -0.462 18.532 19.000 -0.011 0.000 0.818 12 A HN 0.233 nan 8.150 nan 0.000 0.443 13 L N -1.142 120.083 121.223 0.004 0.000 2.027 13 L HA -0.106 4.225 4.340 -0.014 0.000 0.206 13 L C 2.283 179.141 176.870 -0.021 0.000 1.074 13 L CA 1.921 56.758 54.840 -0.006 0.000 0.745 13 L CB -0.647 41.443 42.059 0.051 0.000 0.898 13 L HN 0.680 nan 8.230 nan 0.000 0.433 14 W N -0.451 120.754 121.300 -0.158 0.000 2.363 14 W HA -0.254 4.398 4.660 -0.014 0.000 0.296 14 W C 2.548 178.982 176.519 -0.142 0.000 1.212 14 W CA 1.412 58.660 57.345 -0.161 0.000 1.260 14 W CB -0.176 29.187 29.460 -0.161 0.000 1.131 14 W HN 0.395 nan 8.180 nan 0.000 0.530 15 S N 0.659 116.289 115.700 -0.117 0.000 2.383 15 S HA -0.210 4.251 4.470 -0.014 0.000 0.229 15 S C 1.737 176.181 174.600 -0.259 0.000 1.030 15 S CA 1.846 59.940 58.200 -0.175 0.000 1.002 15 S CB -0.164 62.994 63.200 -0.070 0.000 0.829 15 S HN 0.313 nan 8.310 nan 0.000 0.467 16 K N 0.649 120.895 120.400 -0.257 0.000 2.076 16 K HA 0.151 4.462 4.320 -0.014 0.000 0.204 16 K C 2.101 178.419 176.600 -0.470 0.000 1.051 16 K CA 1.478 57.596 56.287 -0.281 0.000 0.949 16 K CB -0.234 32.137 32.500 -0.215 0.000 0.726 16 K HN 0.665 nan 8.250 nan 0.000 0.443 17 I N -2.817 117.342 120.570 -0.685 0.000 3.645 17 I HA 0.200 4.361 4.170 -0.014 0.000 0.300 17 I C 1.910 177.559 176.117 -0.780 0.000 1.260 17 I CA 0.444 61.164 61.300 -0.966 0.000 1.365 17 I CB -0.240 37.069 38.000 -1.150 0.000 1.077 17 I HN -0.020 nan 8.210 nan 0.000 0.439 18 G N 3.285 111.438 108.800 -1.079 0.000 2.507 18 G HA2 -0.343 3.608 3.960 -0.014 0.000 0.221 18 G HA3 -0.343 3.608 3.960 -0.014 0.000 0.221 18 G C 1.652 176.206 174.900 -0.576 0.000 1.119 18 G CA 1.406 45.721 45.100 -1.308 0.000 0.751 18 G HN 0.714 nan 8.290 nan 0.000 0.574 19 K N 0.029 120.207 120.400 -0.371 0.000 2.211 19 K HA 0.019 4.330 4.320 -0.014 0.000 0.204 19 K C 1.591 178.134 176.600 -0.094 0.000 1.047 19 K CA 1.604 57.785 56.287 -0.176 0.000 0.935 19 K CB -0.174 32.258 32.500 -0.112 0.000 0.728 19 K HN 0.173 nan 8.250 nan 0.000 0.452 20 S N 1.071 116.732 115.700 -0.064 0.000 2.583 20 S HA 0.040 4.501 4.470 -0.014 0.000 0.239 20 S C 1.361 175.970 174.600 0.016 0.000 0.966 20 S CA 0.042 58.263 58.200 0.035 0.000 0.973 20 S CB 0.557 63.885 63.200 0.214 0.000 0.794 20 S HN 0.503 nan 8.310 nan 0.000 0.463 21 S N 2.397 118.068 115.700 -0.049 0.000 2.383 21 S HA -0.212 4.250 4.470 -0.014 0.000 0.229 21 S C 1.298 175.937 174.600 0.064 0.000 1.030 21 S CA 1.315 59.534 58.200 0.032 0.000 1.002 21 S CB -0.334 62.916 63.200 0.084 0.000 0.829 21 S HN 0.408 nan 8.310 nan 0.000 0.467 22 D N 2.364 122.785 120.400 0.035 0.000 2.117 22 D HA 0.019 4.651 4.640 -0.014 0.000 0.197 22 D C 2.326 178.639 176.300 0.023 0.000 0.987 22 D CA 1.496 55.511 54.000 0.026 0.000 0.829 22 D CB -0.741 40.065 40.800 0.010 0.000 0.961 22 D HN 0.612 nan 8.370 nan 0.000 0.460 23 A N 0.771 123.604 122.820 0.022 0.000 1.930 23 A HA -0.081 4.231 4.320 -0.014 0.000 0.217 23 A C 2.382 179.982 177.584 0.026 0.000 1.175 23 A CA 0.668 52.713 52.037 0.014 0.000 0.627 23 A CB -0.612 18.390 19.000 0.004 0.000 0.815 23 A HN 0.158 nan 8.150 nan 0.000 0.443 24 I N -0.300 120.303 120.570 0.055 0.000 2.226 24 I HA -0.189 3.972 4.170 -0.014 0.000 0.245 24 I C 2.711 178.863 176.117 0.058 0.000 1.100 24 I CA 1.143 62.484 61.300 0.068 0.000 1.374 24 I CB -0.666 37.403 38.000 0.114 0.000 1.057 24 I HN 0.391 nan 8.210 nan 0.000 0.413 25 G N 0.849 109.687 108.800 0.063 0.000 2.421 25 G HA2 -0.338 3.613 3.960 -0.014 0.000 0.216 25 G HA3 -0.338 3.613 3.960 -0.014 0.000 0.216 25 G C 1.390 176.315 174.900 0.041 0.000 1.171 25 G CA 1.262 46.394 45.100 0.054 0.000 0.775 25 G HN 0.370 nan 8.290 nan 0.000 0.543 26 N N 0.801 119.516 118.700 0.027 0.000 2.084 26 N HA -0.133 4.598 4.740 -0.014 0.000 0.190 26 N C 1.830 177.349 175.510 0.016 0.000 1.030 26 N CA 1.826 54.885 53.050 0.015 0.000 0.849 26 N CB -0.386 38.102 38.487 0.001 0.000 1.012 26 N HN 0.167 nan 8.380 nan 0.000 0.423 27 D N -0.448 119.960 120.400 0.013 0.000 2.117 27 D HA -0.025 4.606 4.640 -0.014 0.000 0.197 27 D C 1.755 178.066 176.300 0.019 0.000 0.987 27 D CA 1.323 55.328 54.000 0.008 0.000 0.829 27 D CB -0.471 40.326 40.800 -0.005 0.000 0.961 27 D HN 0.402 nan 8.370 nan 0.000 0.460 28 A N 0.344 123.180 122.820 0.027 0.000 1.902 28 A HA -0.092 4.219 4.320 -0.014 0.000 0.217 28 A C 2.550 180.169 177.584 0.058 0.000 1.181 28 A CA 0.930 52.989 52.037 0.037 0.000 0.623 28 A CB -0.715 18.308 19.000 0.039 0.000 0.818 28 A HN 0.337 nan 8.150 nan 0.000 0.443 29 L N -0.648 120.607 121.223 0.054 0.000 2.109 29 L HA -0.128 4.203 4.340 -0.014 0.000 0.207 29 L C 2.865 179.753 176.870 0.030 0.000 1.086 29 L CA 1.284 56.150 54.840 0.042 0.000 0.760 29 L CB -0.467 41.615 42.059 0.038 0.000 0.910 29 L HN 0.341 nan 8.230 nan 0.000 0.437 30 S N -0.089 115.629 115.700 0.030 0.000 2.353 30 S HA -0.210 4.251 4.470 -0.014 0.000 0.222 30 S C 2.024 176.654 174.600 0.050 0.000 1.035 30 S CA 1.388 59.606 58.200 0.030 0.000 1.025 30 S CB -0.246 62.966 63.200 0.019 0.000 0.902 30 S HN 0.363 nan 8.310 nan 0.000 0.440 31 R N 0.614 121.150 120.500 0.059 0.000 2.083 31 R HA -0.053 4.278 4.340 -0.014 0.000 0.237 31 R C 2.539 178.935 176.300 0.159 0.000 1.137 31 R CA 1.625 57.776 56.100 0.084 0.000 0.951 31 R CB -0.417 29.930 30.300 0.077 0.000 0.851 31 R HN 0.424 nan 8.270 nan 0.000 0.434 32 M N 0.412 120.130 119.600 0.196 0.000 2.108 32 M HA -0.204 4.268 4.480 -0.014 0.000 0.261 32 M C 1.899 178.367 176.300 0.280 0.000 1.066 32 M CA 1.679 57.166 55.300 0.312 0.000 1.107 32 M CB -0.046 32.677 32.600 0.206 0.000 1.356 32 M HN 0.085 nan 8.290 nan 0.000 0.406 33 I N -0.230 120.439 120.570 0.165 0.000 2.226 33 I HA -0.227 3.934 4.170 -0.014 0.000 0.245 33 I C 2.142 178.328 176.117 0.116 0.000 1.100 33 I CA 1.144 62.529 61.300 0.141 0.000 1.374 33 I CB -0.427 37.617 38.000 0.074 0.000 1.057 33 I HN 0.134 nan 8.210 nan 0.000 0.413 34 V N -0.716 119.246 119.914 0.081 0.000 2.346 34 V HA -0.171 3.940 4.120 -0.014 0.000 0.244 34 V C 2.308 178.399 176.094 -0.005 0.000 1.037 34 V CA 1.417 63.739 62.300 0.038 0.000 1.029 34 V CB -0.385 31.451 31.823 0.021 0.000 0.663 34 V HN 0.208 nan 8.190 nan 0.000 0.454 35 V N -1.556 118.333 119.914 -0.042 0.000 2.591 35 V HA -0.088 4.024 4.120 -0.014 0.000 0.249 35 V C 0.704 176.521 176.094 -0.461 0.000 1.053 35 V CA 1.221 63.353 62.300 -0.281 0.000 1.068 35 V CB -0.609 30.976 31.823 -0.397 0.000 0.689 35 V HN 0.623 nan 8.190 nan 0.000 0.462 36 Y N -1.080 119.263 120.300 0.072 0.000 2.658 36 Y HA 0.385 4.926 4.550 -0.015 0.000 0.362 36 Y C -1.872 174.077 175.900 0.081 0.000 1.017 36 Y CA -2.294 55.850 58.100 0.073 0.000 1.134 36 Y CB 0.641 39.152 38.460 0.085 0.000 1.144 36 Y HN 0.144 nan 8.280 nan 0.000 0.655 37 P HA -0.295 nan 4.420 nan 0.000 0.218 37 P C 1.661 179.030 177.300 0.115 0.000 1.146 37 P CA 1.657 64.824 63.100 0.112 0.000 0.820 37 P CB 0.304 32.040 31.700 0.060 0.000 0.778 38 Q N -0.109 119.766 119.800 0.125 0.000 2.364 38 Q HA -0.137 4.195 4.340 -0.014 0.000 0.209 38 Q C 1.444 177.517 176.000 0.122 0.000 0.977 38 Q CA 2.239 58.096 55.803 0.089 0.000 0.885 38 Q CB -1.489 27.298 28.738 0.082 0.000 0.941 38 Q HN 0.313 nan 8.270 nan 0.000 0.464 39 T N -1.801 112.885 114.554 0.220 0.000 3.023 39 T HA 0.032 4.374 4.350 -0.014 0.000 0.266 39 T C 1.664 176.576 174.700 0.353 0.000 1.093 39 T CA 0.718 63.029 62.100 0.351 0.000 1.129 39 T CB -0.007 69.078 68.868 0.362 0.000 0.899 39 T HN 0.280 nan 8.240 nan 0.000 0.491 40 K N 0.414 120.960 120.400 0.242 0.000 2.113 40 K HA -0.074 4.238 4.320 -0.014 0.000 0.208 40 K C 2.024 178.664 176.600 0.067 0.000 1.047 40 K CA 1.453 57.872 56.287 0.221 0.000 0.928 40 K CB -0.503 32.070 32.500 0.122 0.000 0.716 40 K HN 0.278 nan 8.250 nan 0.000 0.446 41 I N 0.657 121.165 120.570 -0.102 0.000 2.399 41 I HA -0.286 3.875 4.170 -0.014 0.000 0.254 41 I C 1.383 177.252 176.117 -0.413 0.000 1.146 41 I CA 1.540 62.675 61.300 -0.275 0.000 1.412 41 I CB -0.168 37.605 38.000 -0.378 0.000 1.076 41 I HN 0.149 nan 8.210 nan 0.000 0.432 42 Y N -0.991 119.078 120.300 -0.385 0.000 2.439 42 Y HA -0.047 4.493 4.550 -0.018 0.000 0.292 42 Y C 1.409 176.754 175.900 -0.926 0.000 1.130 42 Y CA 0.971 58.651 58.100 -0.700 0.000 1.254 42 Y CB -0.449 37.431 38.460 -0.966 0.000 1.000 42 Y HN 0.134 nan 8.280 nan 0.000 0.554 43 F N -1.725 118.068 119.950 -0.261 0.000 2.668 43 F HA 0.174 4.690 4.527 -0.018 0.000 0.301 43 F C 1.900 177.315 175.800 -0.641 0.000 1.106 43 F CA -0.037 57.459 58.000 -0.840 0.000 1.289 43 F CB -0.303 38.078 39.000 -1.030 0.000 1.006 43 F HN -0.084 nan 8.300 nan 0.000 0.535 44 S N -0.279 115.323 115.700 -0.163 0.000 2.442 44 S HA -0.253 4.209 4.470 -0.014 0.000 0.236 44 S C 1.840 176.426 174.600 -0.024 0.000 1.007 44 S CA 1.511 59.677 58.200 -0.058 0.000 0.965 44 S CB -0.907 62.270 63.200 -0.038 0.000 0.773 44 S HN 0.625 nan 8.310 nan 0.000 0.504 45 H N -1.489 117.516 119.070 -0.107 0.000 2.556 45 H HA 0.125 4.672 4.556 -0.016 0.000 0.268 45 H C -0.282 175.153 175.328 0.179 0.000 0.996 45 H CA -0.166 55.882 56.048 0.000 0.000 1.157 45 H CB -0.609 29.137 29.762 -0.026 0.000 1.355 45 H HN 0.438 nan 8.280 nan 0.000 0.597 46 W N 2.734 123.858 121.300 -0.293 0.000 2.381 46 W HA 0.270 4.923 4.660 -0.013 0.000 0.329 46 W C -1.404 175.080 176.519 -0.059 0.000 1.157 46 W CA -2.846 54.397 57.345 -0.169 0.000 1.240 46 W CB 0.885 30.240 29.460 -0.174 0.000 1.199 46 W HN 0.044 nan 8.180 nan 0.000 0.579 47 P HA -0.106 nan 4.420 nan 0.000 0.218 47 P C -0.002 177.360 177.300 0.104 0.000 1.152 47 P CA 1.369 64.538 63.100 0.115 0.000 0.826 47 P CB 0.647 32.390 31.700 0.072 0.000 0.790 48 D N -0.034 120.428 120.400 0.104 0.000 2.461 48 D HA 0.243 4.874 4.640 -0.014 0.000 0.240 48 D C -0.288 176.092 176.300 0.133 0.000 1.094 48 D CA -0.581 53.466 54.000 0.079 0.000 0.868 48 D CB 0.854 41.666 40.800 0.020 0.000 1.062 48 D HN -0.271 nan 8.370 nan 0.000 0.530 49 V N 3.684 123.689 119.914 0.152 0.000 2.843 49 V HA 0.197 4.308 4.120 -0.014 0.000 0.366 49 V C 0.660 176.816 176.094 0.104 0.000 1.283 49 V CA -0.304 62.108 62.300 0.187 0.000 1.303 49 V CB -0.028 31.916 31.823 0.202 0.000 1.418 49 V HN 0.632 nan 8.190 nan 0.000 0.598 50 T N -1.548 113.047 114.554 0.069 0.000 2.945 50 T HA 0.633 4.974 4.350 -0.014 0.000 0.286 50 T C -2.879 171.839 174.700 0.029 0.000 1.025 50 T CA -2.553 59.573 62.100 0.043 0.000 1.039 50 T CB 1.958 70.844 68.868 0.029 0.000 1.068 50 T HN 0.034 nan 8.240 nan 0.000 0.497 51 P HA 0.223 nan 4.420 nan 0.000 0.265 51 P C 1.182 178.482 177.300 0.000 0.000 1.187 51 P CA 1.332 64.439 63.100 0.012 0.000 0.766 51 P CB 0.020 31.726 31.700 0.010 0.000 0.820 52 G N 1.817 110.613 108.800 -0.007 0.000 2.175 52 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.265 52 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.265 52 G C 0.490 175.373 174.900 -0.028 0.000 0.979 52 G CA 0.482 45.571 45.100 -0.017 0.000 0.663 52 G HN 0.836 nan 8.290 nan 0.000 0.533 53 S N 0.621 116.303 115.700 -0.030 0.000 2.576 53 S HA 0.464 4.925 4.470 -0.014 0.000 0.272 53 S C -0.012 174.535 174.600 -0.087 0.000 1.352 53 S CA -0.124 58.048 58.200 -0.046 0.000 1.021 53 S CB 1.790 64.970 63.200 -0.034 0.000 0.887 53 S HN 0.158 nan 8.310 nan 0.000 0.542 54 P HA -0.104 nan 4.420 nan 0.000 0.218 54 P C 0.642 177.810 177.300 -0.220 0.000 1.149 54 P CA 1.453 64.478 63.100 -0.126 0.000 0.817 54 P CB -0.310 31.328 31.700 -0.103 0.000 0.785 55 N N 0.047 118.546 118.700 -0.335 0.000 2.142 55 N HA -0.046 4.686 4.740 -0.014 0.000 0.186 55 N C 2.038 177.118 175.510 -0.717 0.000 1.023 55 N CA 0.922 53.549 53.050 -0.706 0.000 0.852 55 N CB -0.606 37.263 38.487 -1.030 0.000 0.998 55 N HN 0.128 nan 8.380 nan 0.000 0.424 56 I N 0.930 121.264 120.570 -0.392 0.000 2.252 56 I HA -0.219 3.942 4.170 -0.014 0.000 0.245 56 I C 2.093 178.160 176.117 -0.083 0.000 1.102 56 I CA 1.061 62.266 61.300 -0.159 0.000 1.385 56 I CB -0.151 37.831 38.000 -0.029 0.000 1.064 56 I HN 0.145 nan 8.210 nan 0.000 0.414 57 K N 0.873 121.215 120.400 -0.095 0.000 2.026 57 K HA -0.176 4.135 4.320 -0.014 0.000 0.208 57 K C 2.262 178.830 176.600 -0.053 0.000 1.048 57 K CA 1.584 57.837 56.287 -0.056 0.000 0.929 57 K CB -0.203 32.263 32.500 -0.057 0.000 0.713 57 K HN 0.295 nan 8.250 nan 0.000 0.439 58 A N 0.621 123.384 122.820 -0.095 0.000 1.877 58 A HA -0.236 4.075 4.320 -0.014 0.000 0.216 58 A C 1.927 179.508 177.584 -0.005 0.000 1.186 58 A CA 1.913 53.910 52.037 -0.067 0.000 0.620 58 A CB -0.821 18.109 19.000 -0.117 0.000 0.822 58 A HN 0.381 nan 8.150 nan 0.000 0.443 59 H N -0.414 118.599 119.070 -0.096 0.000 2.423 59 H HA 0.017 4.564 4.556 -0.016 0.000 0.297 59 H C 2.139 177.516 175.328 0.082 0.000 1.075 59 H CA 1.450 57.530 56.048 0.054 0.000 1.342 59 H CB -0.487 29.396 29.762 0.201 0.000 1.395 59 H HN 0.372 nan 8.280 nan 0.000 0.530 60 G N 0.276 109.091 108.800 0.026 0.000 2.450 60 G HA2 -0.265 3.686 3.960 -0.014 0.000 0.220 60 G HA3 -0.265 3.686 3.960 -0.014 0.000 0.220 60 G C 1.589 176.477 174.900 -0.021 0.000 1.130 60 G CA 0.778 45.880 45.100 0.002 0.000 0.760 60 G HN 0.387 nan 8.290 nan 0.000 0.557 61 K N 0.282 120.669 120.400 -0.022 0.000 2.057 61 K HA 0.010 4.322 4.320 -0.014 0.000 0.206 61 K C 2.546 179.133 176.600 -0.021 0.000 1.050 61 K CA 0.986 57.272 56.287 -0.003 0.000 0.935 61 K CB -0.114 32.388 32.500 0.003 0.000 0.715 61 K HN 0.182 nan 8.250 nan 0.000 0.439 62 K N 0.649 121.000 120.400 -0.082 0.000 2.097 62 K HA -0.090 4.221 4.320 -0.014 0.000 0.205 62 K C 2.104 178.634 176.600 -0.116 0.000 1.050 62 K CA 1.124 57.354 56.287 -0.095 0.000 0.938 62 K CB -0.093 32.343 32.500 -0.105 0.000 0.718 62 K HN -0.046 nan 8.250 nan 0.000 0.442 63 V N 1.434 121.227 119.914 -0.202 0.000 2.307 63 V HA -0.232 3.879 4.120 -0.014 0.000 0.245 63 V C 2.256 178.342 176.094 -0.014 0.000 1.045 63 V CA 1.434 63.679 62.300 -0.092 0.000 1.024 63 V CB -0.330 31.461 31.823 -0.054 0.000 0.651 63 V HN 0.318 nan 8.190 nan 0.000 0.449 64 M N 0.606 120.220 119.600 0.024 0.000 2.374 64 M HA 0.009 4.481 4.480 -0.014 0.000 0.264 64 M C 2.216 178.570 176.300 0.091 0.000 1.067 64 M CA 1.532 56.892 55.300 0.100 0.000 1.103 64 M CB -1.823 30.891 32.600 0.190 0.000 1.402 64 M HN 0.421 nan 8.290 nan 0.000 0.444 65 G N -0.236 108.597 108.800 0.054 0.000 2.422 65 G HA2 -0.062 3.889 3.960 -0.014 0.000 0.218 65 G HA3 -0.062 3.889 3.960 -0.014 0.000 0.218 65 G C 1.594 176.498 174.900 0.006 0.000 1.140 65 G CA 0.865 45.995 45.100 0.050 0.000 0.775 65 G HN 0.539 nan 8.290 nan 0.000 0.545 66 G N 0.998 109.790 108.800 -0.014 0.000 2.403 66 G HA2 -0.100 3.852 3.960 -0.014 0.000 0.216 66 G HA3 -0.100 3.852 3.960 -0.014 0.000 0.216 66 G C 1.636 176.483 174.900 -0.089 0.000 1.154 66 G CA 0.670 45.747 45.100 -0.039 0.000 0.784 66 G HN 0.307 nan 8.290 nan 0.000 0.538 67 I N 1.825 122.327 120.570 -0.113 0.000 2.252 67 I HA -0.093 4.069 4.170 -0.014 0.000 0.245 67 I C 3.227 179.118 176.117 -0.376 0.000 1.102 67 I CA 1.219 62.399 61.300 -0.199 0.000 1.385 67 I CB -1.260 36.609 38.000 -0.217 0.000 1.064 67 I HN 0.253 nan 8.210 nan 0.000 0.414 68 A N 0.897 123.494 122.820 -0.373 0.000 1.933 68 A HA -0.211 4.100 4.320 -0.014 0.000 0.218 68 A C 2.319 179.788 177.584 -0.191 0.000 1.175 68 A CA 1.424 53.238 52.037 -0.372 0.000 0.628 68 A CB -0.866 18.181 19.000 0.079 0.000 0.814 68 A HN 0.384 nan 8.150 nan 0.000 0.444 69 L N -0.153 121.012 121.223 -0.097 0.000 2.046 69 L HA -0.071 4.261 4.340 -0.014 0.000 0.208 69 L C 2.631 179.468 176.870 -0.056 0.000 1.077 69 L CA 2.273 57.081 54.840 -0.054 0.000 0.747 69 L CB -0.848 41.191 42.059 -0.034 0.000 0.896 69 L HN 0.331 nan 8.230 nan 0.000 0.432 70 A N -1.046 121.739 122.820 -0.058 0.000 1.908 70 A HA -0.156 4.156 4.320 -0.014 0.000 0.218 70 A C 2.258 179.912 177.584 0.118 0.000 1.181 70 A CA 2.066 54.113 52.037 0.017 0.000 0.627 70 A CB -1.155 17.836 19.000 -0.015 0.000 0.818 70 A HN 0.331 nan 8.150 nan 0.000 0.445 71 V N 0.903 120.796 119.914 -0.035 0.000 2.343 71 V HA -0.249 3.862 4.120 -0.014 0.000 0.247 71 V C 3.007 179.032 176.094 -0.114 0.000 1.051 71 V CA 2.419 64.582 62.300 -0.230 0.000 1.036 71 V CB -0.975 30.495 31.823 -0.588 0.000 0.654 71 V HN 0.830 nan 8.190 nan 0.000 0.451 72 S N -0.398 115.253 115.700 -0.082 0.000 2.402 72 S HA -0.116 4.345 4.470 -0.014 0.000 0.229 72 S C 1.571 176.163 174.600 -0.013 0.000 1.021 72 S CA 0.797 58.978 58.200 -0.031 0.000 0.974 72 S CB -0.218 62.974 63.200 -0.013 0.000 0.800 72 S HN 0.485 nan 8.310 nan 0.000 0.484 73 K N 0.951 121.347 120.400 -0.006 0.000 2.500 73 K HA 0.396 4.707 4.320 -0.014 0.000 0.206 73 K C 1.201 177.814 176.600 0.022 0.000 1.034 73 K CA -0.209 56.079 56.287 0.003 0.000 1.179 73 K CB -0.481 32.015 32.500 -0.007 0.000 0.884 73 K HN 0.455 nan 8.250 nan 0.000 0.493 74 I N 1.499 122.093 120.570 0.040 0.000 2.300 74 I HA -0.323 3.838 4.170 -0.014 0.000 0.252 74 I C 1.030 177.178 176.117 0.051 0.000 1.119 74 I CA 1.564 62.914 61.300 0.082 0.000 1.384 74 I CB 0.237 38.263 38.000 0.044 0.000 1.062 74 I HN 0.188 nan 8.210 nan 0.000 0.426 75 D N 0.020 120.434 120.400 0.023 0.000 2.312 75 D HA -0.108 4.524 4.640 -0.014 0.000 0.211 75 D C 0.229 176.534 176.300 0.009 0.000 0.964 75 D CA 0.912 54.921 54.000 0.015 0.000 0.877 75 D CB 0.017 40.821 40.800 0.007 0.000 0.924 75 D HN 0.345 nan 8.370 nan 0.000 0.515 76 D N -0.233 120.170 120.400 0.005 0.000 2.445 76 D HA 0.102 4.734 4.640 -0.014 0.000 0.236 76 D C 0.890 177.180 176.300 -0.017 0.000 1.315 76 D CA -0.251 53.745 54.000 -0.006 0.000 0.924 76 D CB 0.307 41.103 40.800 -0.006 0.000 1.447 76 D HN -0.142 nan 8.370 nan 0.000 0.532 77 L N 2.055 123.261 121.223 -0.029 0.000 2.141 77 L HA -0.015 4.316 4.340 -0.014 0.000 0.209 77 L C 2.482 179.310 176.870 -0.070 0.000 1.094 77 L CA 0.778 55.582 54.840 -0.061 0.000 0.763 77 L CB -0.138 41.859 42.059 -0.103 0.000 0.908 77 L HN 0.305 nan 8.230 nan 0.000 0.437 78 K N 0.075 120.441 120.400 -0.056 0.000 2.009 78 K HA -0.195 4.116 4.320 -0.014 0.000 0.210 78 K C 1.979 178.556 176.600 -0.037 0.000 1.049 78 K CA 2.120 58.377 56.287 -0.049 0.000 0.929 78 K CB -0.122 32.357 32.500 -0.034 0.000 0.714 78 K HN 0.167 nan 8.250 nan 0.000 0.440 79 T N -0.187 114.351 114.554 -0.026 0.000 2.812 79 T HA -0.034 4.307 4.350 -0.014 0.000 0.264 79 T C 1.772 176.459 174.700 -0.021 0.000 1.042 79 T CA 1.181 63.271 62.100 -0.018 0.000 1.140 79 T CB -0.405 68.457 68.868 -0.011 0.000 0.870 79 T HN 0.545 nan 8.240 nan 0.000 0.445 80 G N 1.323 110.107 108.800 -0.027 0.000 2.422 80 G HA2 -0.075 3.877 3.960 -0.014 0.000 0.218 80 G HA3 -0.075 3.877 3.960 -0.014 0.000 0.218 80 G C 1.117 175.994 174.900 -0.038 0.000 1.146 80 G CA 0.445 45.528 45.100 -0.028 0.000 0.769 80 G HN 0.489 nan 8.290 nan 0.000 0.547 81 L N -0.057 121.131 121.223 -0.058 0.000 2.818 81 L HA 0.350 4.682 4.340 -0.014 0.000 0.243 81 L C 2.109 178.946 176.870 -0.056 0.000 1.185 81 L CA -0.354 54.442 54.840 -0.073 0.000 0.988 81 L CB 0.229 42.209 42.059 -0.131 0.000 1.292 81 L HN 0.139 nan 8.230 nan 0.000 0.519 82 M N 0.780 120.358 119.600 -0.035 0.000 2.106 82 M HA -0.225 4.247 4.480 -0.014 0.000 0.259 82 M C 1.969 178.264 176.300 -0.008 0.000 1.068 82 M CA 2.070 57.357 55.300 -0.021 0.000 1.100 82 M CB -0.137 32.458 32.600 -0.008 0.000 1.351 82 M HN 0.206 nan 8.290 nan 0.000 0.404 83 E N -0.559 119.643 120.200 0.004 0.000 2.106 83 E HA -0.163 4.179 4.350 -0.014 0.000 0.192 83 E C 2.066 178.689 176.600 0.038 0.000 0.984 83 E CA 1.345 57.758 56.400 0.021 0.000 0.806 83 E CB -0.273 29.441 29.700 0.024 0.000 0.750 83 E HN 0.524 nan 8.360 nan 0.000 0.458 84 L N 0.453 121.701 121.223 0.042 0.000 2.141 84 L HA -0.142 4.189 4.340 -0.014 0.000 0.209 84 L C 2.655 179.615 176.870 0.149 0.000 1.094 84 L CA 0.652 55.564 54.840 0.119 0.000 0.763 84 L CB -0.286 41.805 42.059 0.054 0.000 0.908 84 L HN 0.139 nan 8.230 nan 0.000 0.437 85 S N -0.011 115.698 115.700 0.014 0.000 2.355 85 S HA -0.254 4.207 4.470 -0.014 0.000 0.222 85 S C 1.887 176.429 174.600 -0.097 0.000 1.031 85 S CA 1.750 59.943 58.200 -0.012 0.000 0.993 85 S CB -0.020 63.154 63.200 -0.045 0.000 0.859 85 S HN 0.416 nan 8.310 nan 0.000 0.453 86 E N 0.702 120.840 120.200 -0.104 0.000 2.085 86 E HA -0.214 4.127 4.350 -0.014 0.000 0.194 86 E C 2.209 178.732 176.600 -0.128 0.000 0.994 86 E CA 1.607 57.909 56.400 -0.163 0.000 0.801 86 E CB -0.295 29.418 29.700 0.022 0.000 0.743 86 E HN 0.682 nan 8.360 nan 0.000 0.453 87 Q N -1.101 118.687 119.800 -0.020 0.000 2.046 87 Q HA -0.209 4.123 4.340 -0.014 0.000 0.200 87 Q C 1.782 177.721 176.000 -0.101 0.000 0.975 87 Q CA 1.817 57.601 55.803 -0.032 0.000 0.836 87 Q CB -0.064 28.669 28.738 -0.009 0.000 0.896 87 Q HN 0.476 nan 8.270 nan 0.000 0.428 88 H N -0.770 118.283 119.070 -0.029 0.000 2.395 88 H HA 0.031 4.579 4.556 -0.013 0.000 0.299 88 H C 1.738 176.999 175.328 -0.111 0.000 1.070 88 H CA 1.396 57.476 56.048 0.053 0.000 1.356 88 H CB -0.037 29.910 29.762 0.308 0.000 1.401 88 H HN 0.404 nan 8.280 nan 0.000 0.524 89 A N -0.010 122.542 122.820 -0.446 0.000 1.872 89 A HA -0.107 4.204 4.320 -0.014 0.000 0.214 89 A C 1.418 178.652 177.584 -0.584 0.000 1.187 89 A CA 1.315 52.650 52.037 -1.170 0.000 0.614 89 A CB -0.364 17.470 19.000 -1.942 0.000 0.826 89 A HN 0.344 nan 8.150 nan 0.000 0.442 90 Y N -0.902 119.268 120.300 -0.216 0.000 2.314 90 Y HA 0.200 4.743 4.550 -0.012 0.000 0.294 90 Y C 2.248 178.091 175.900 -0.094 0.000 1.139 90 Y CA 0.664 58.683 58.100 -0.135 0.000 1.162 90 Y CB -0.535 37.859 38.460 -0.110 0.000 1.121 90 Y HN 0.151 nan 8.280 nan 0.000 0.529 91 K N 0.598 121.035 120.400 0.061 0.000 2.007 91 K HA -0.035 4.277 4.320 -0.014 0.000 0.206 91 K C 1.755 178.329 176.600 -0.043 0.000 1.047 91 K CA 1.209 57.498 56.287 0.002 0.000 0.937 91 K CB -0.318 32.172 32.500 -0.015 0.000 0.718 91 K HN 0.268 nan 8.250 nan 0.000 0.438 92 L N 0.127 121.302 121.223 -0.080 0.000 2.209 92 L HA 0.082 4.414 4.340 -0.014 0.000 0.207 92 L C 0.527 177.384 176.870 -0.021 0.000 1.094 92 L CA 0.186 54.969 54.840 -0.095 0.000 0.790 92 L CB -0.101 41.844 42.059 -0.191 0.000 0.932 92 L HN 0.187 nan 8.230 nan 0.000 0.447 93 R N 0.124 120.622 120.500 -0.003 0.000 3.336 93 R HA -0.127 4.204 4.340 -0.014 0.000 0.260 93 R C -0.647 175.731 176.300 0.131 0.000 1.032 93 R CA -0.016 56.117 56.100 0.056 0.000 0.693 93 R CB -2.344 27.991 30.300 0.059 0.000 1.134 93 R HN 0.115 nan 8.270 nan 0.000 0.433 94 V N 1.424 121.382 119.914 0.073 0.000 2.488 94 V HA 0.030 4.142 4.120 -0.014 0.000 0.277 94 V C 1.139 177.180 176.094 -0.090 0.000 1.046 94 V CA -0.252 61.942 62.300 -0.176 0.000 0.986 94 V CB 1.414 33.031 31.823 -0.343 0.000 0.989 94 V HN 0.166 nan 8.190 nan 0.000 0.475 95 D N 8.366 128.702 120.400 -0.106 0.000 2.434 95 D HA 0.026 4.657 4.640 -0.014 0.000 0.252 95 D C -1.208 174.820 176.300 -0.453 0.000 1.185 95 D CA -1.119 52.812 54.000 -0.116 0.000 0.886 95 D CB 1.747 42.545 40.800 -0.004 0.000 1.148 95 D HN 0.332 nan 8.370 nan 0.000 0.483 96 P HA -0.156 nan 4.420 nan 0.000 0.226 96 P C 1.117 178.093 177.300 -0.539 0.000 1.146 96 P CA 0.704 63.323 63.100 -0.802 0.000 0.773 96 P CB 0.097 31.301 31.700 -0.826 0.000 0.772 97 S N -0.727 114.756 115.700 -0.363 0.000 2.481 97 S HA -0.080 4.381 4.470 -0.014 0.000 0.231 97 S C 1.605 176.049 174.600 -0.260 0.000 0.996 97 S CA 0.811 58.871 58.200 -0.233 0.000 0.942 97 S CB -1.329 61.786 63.200 -0.142 0.000 0.768 97 S HN 0.203 nan 8.310 nan 0.000 0.520 98 N N 0.612 119.067 118.700 -0.408 0.000 2.457 98 N HA 0.185 4.917 4.740 -0.014 0.000 0.180 98 N C 0.774 176.109 175.510 -0.292 0.000 1.050 98 N CA 0.722 53.559 53.050 -0.354 0.000 0.906 98 N CB -0.313 37.940 38.487 -0.389 0.000 0.968 98 N HN 0.286 nan 8.380 nan 0.000 0.445 99 F N 1.955 121.809 119.950 -0.161 0.000 2.126 99 F HA -0.162 4.353 4.527 -0.019 0.000 0.299 99 F C 2.117 177.842 175.800 -0.124 0.000 1.096 99 F CA 0.963 58.872 58.000 -0.153 0.000 1.255 99 F CB -0.618 38.270 39.000 -0.187 0.000 0.997 99 F HN 0.117 nan 8.300 nan 0.000 0.479 100 K N 0.260 120.685 120.400 0.043 0.000 2.209 100 K HA -0.109 4.202 4.320 -0.014 0.000 0.204 100 K C 1.930 178.508 176.600 -0.037 0.000 1.048 100 K CA 1.660 57.948 56.287 0.002 0.000 0.940 100 K CB -0.621 31.864 32.500 -0.025 0.000 0.729 100 K HN 0.279 nan 8.250 nan 0.000 0.451 101 I N 1.042 121.537 120.570 -0.125 0.000 2.193 101 I HA -0.222 3.939 4.170 -0.014 0.000 0.240 101 I C 2.368 178.409 176.117 -0.128 0.000 1.084 101 I CA 0.598 61.732 61.300 -0.277 0.000 1.365 101 I CB -0.239 37.477 38.000 -0.472 0.000 1.064 101 I HN 0.109 nan 8.210 nan 0.000 0.410 102 L N 1.220 122.419 121.223 -0.040 0.000 2.046 102 L HA -0.214 4.117 4.340 -0.014 0.000 0.208 102 L C 1.934 178.832 176.870 0.048 0.000 1.077 102 L CA 1.980 56.842 54.840 0.037 0.000 0.747 102 L CB -1.085 41.029 42.059 0.090 0.000 0.896 102 L HN 0.228 nan 8.230 nan 0.000 0.432 103 N N -1.702 117.029 118.700 0.051 0.000 2.104 103 N HA -0.296 4.435 4.740 -0.014 0.000 0.190 103 N C 1.878 177.438 175.510 0.083 0.000 1.024 103 N CA 1.277 54.360 53.050 0.056 0.000 0.853 103 N CB -0.279 38.238 38.487 0.050 0.000 1.008 103 N HN 0.530 nan 8.380 nan 0.000 0.424 104 H N 0.541 119.621 119.070 0.016 0.000 2.353 104 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 104 H C 1.929 177.291 175.328 0.057 0.000 1.090 104 H CA 1.528 57.604 56.048 0.047 0.000 1.327 104 H CB -0.426 29.366 29.762 0.048 0.000 1.383 104 H HN 0.227 nan 8.280 nan 0.000 0.508 105 C N 0.016 119.291 119.300 -0.042 0.000 2.425 105 C HA -0.053 4.398 4.460 -0.014 0.000 0.277 105 C C 2.931 177.869 174.990 -0.086 0.000 1.280 105 C CA 0.859 59.841 59.018 -0.060 0.000 1.744 105 C CB -1.035 26.752 27.740 0.078 0.000 1.989 105 C HN 0.601 nan 8.230 nan 0.000 0.491 106 I N 0.651 121.193 120.570 -0.046 0.000 2.226 106 I HA -0.224 3.937 4.170 -0.014 0.000 0.245 106 I C 2.410 178.444 176.117 -0.137 0.000 1.100 106 I CA 1.573 62.846 61.300 -0.045 0.000 1.374 106 I CB -0.383 37.621 38.000 0.007 0.000 1.057 106 I HN 0.343 nan 8.210 nan 0.000 0.413 107 L N -0.250 120.870 121.223 -0.171 0.000 2.046 107 L HA -0.198 4.133 4.340 -0.014 0.000 0.208 107 L C 2.594 179.232 176.870 -0.385 0.000 1.077 107 L CA 1.005 55.659 54.840 -0.309 0.000 0.747 107 L CB -0.634 41.341 42.059 -0.141 0.000 0.896 107 L HN 0.089 nan 8.230 nan 0.000 0.432 108 V N -0.562 119.172 119.914 -0.300 0.000 2.295 108 V HA -0.259 3.853 4.120 -0.014 0.000 0.246 108 V C 2.454 178.442 176.094 -0.177 0.000 1.049 108 V CA 1.634 63.799 62.300 -0.226 0.000 1.024 108 V CB -0.259 31.432 31.823 -0.219 0.000 0.648 108 V HN 0.185 nan 8.190 nan 0.000 0.447 109 V N -0.156 119.669 119.914 -0.148 0.000 2.287 109 V HA -0.286 3.826 4.120 -0.014 0.000 0.248 109 V C 2.191 178.218 176.094 -0.111 0.000 1.053 109 V CA 2.346 64.587 62.300 -0.098 0.000 1.027 109 V CB -0.538 31.255 31.823 -0.050 0.000 0.646 109 V HN 0.448 nan 8.190 nan 0.000 0.447 110 I N -0.171 120.287 120.570 -0.186 0.000 2.264 110 I HA -0.250 3.911 4.170 -0.014 0.000 0.248 110 I C 2.688 178.676 176.117 -0.215 0.000 1.111 110 I CA 1.774 62.968 61.300 -0.176 0.000 1.382 110 I CB -0.373 37.367 38.000 -0.434 0.000 1.060 110 I HN 0.299 nan 8.210 nan 0.000 0.418 111 S N 0.102 115.581 115.700 -0.368 0.000 2.383 111 S HA -0.186 4.276 4.470 -0.014 0.000 0.227 111 S C 2.193 176.776 174.600 -0.028 0.000 1.026 111 S CA 2.075 60.204 58.200 -0.118 0.000 0.981 111 S CB -0.403 62.773 63.200 -0.039 0.000 0.818 111 S HN 0.647 nan 8.310 nan 0.000 0.472 112 T N -0.583 113.927 114.554 -0.073 0.000 2.904 112 T HA 0.059 4.400 4.350 -0.014 0.000 0.267 112 T C 1.712 176.334 174.700 -0.129 0.000 1.059 112 T CA 1.090 63.147 62.100 -0.072 0.000 1.137 112 T CB -0.289 68.536 68.868 -0.072 0.000 0.879 112 T HN 0.411 nan 8.240 nan 0.000 0.467 113 M N -0.584 118.899 119.600 -0.194 0.000 2.534 113 M HA 0.354 4.826 4.480 -0.014 0.000 0.263 113 M C -0.090 175.740 176.300 -0.782 0.000 1.152 113 M CA 0.628 55.637 55.300 -0.484 0.000 1.145 113 M CB 0.528 32.761 32.600 -0.613 0.000 1.333 113 M HN 0.160 nan 8.290 nan 0.000 0.477 114 F N 0.201 120.135 119.950 -0.026 0.000 2.564 114 F HA 0.309 4.826 4.527 -0.016 0.000 0.329 114 F C -1.804 174.038 175.800 0.070 0.000 1.458 114 F CA -1.733 56.273 58.000 0.011 0.000 1.117 114 F CB 0.207 39.211 39.000 0.007 0.000 1.383 114 F HN -0.111 nan 8.300 nan 0.000 0.571 115 P HA -0.214 nan 4.420 nan 0.000 0.217 115 P C 1.786 179.182 177.300 0.160 0.000 1.150 115 P CA 1.284 64.475 63.100 0.153 0.000 0.832 115 P CB 0.537 32.282 31.700 0.074 0.000 0.787 116 K N 0.464 120.946 120.400 0.136 0.000 2.097 116 K HA -0.123 4.189 4.320 -0.014 0.000 0.205 116 K C 1.855 178.532 176.600 0.127 0.000 1.050 116 K CA 1.460 57.813 56.287 0.111 0.000 0.938 116 K CB -0.148 32.404 32.500 0.087 0.000 0.718 116 K HN 0.110 nan 8.250 nan 0.000 0.442 117 E N -0.894 119.416 120.200 0.183 0.000 2.250 117 E HA -0.034 4.307 4.350 -0.014 0.000 0.192 117 E C 0.288 177.008 176.600 0.199 0.000 0.986 117 E CA 0.064 56.558 56.400 0.157 0.000 0.849 117 E CB -0.075 29.701 29.700 0.128 0.000 0.797 117 E HN 0.051 nan 8.360 nan 0.000 0.482 118 F N 3.185 123.188 119.950 0.088 0.000 2.659 118 F HA 0.102 4.618 4.527 -0.018 0.000 0.360 118 F C 0.336 176.183 175.800 0.078 0.000 1.218 118 F CA -0.603 57.440 58.000 0.071 0.000 1.317 118 F CB -0.876 38.166 39.000 0.070 0.000 1.697 118 F HN -0.180 nan 8.300 nan 0.000 0.637 119 T N 1.131 115.618 114.554 -0.112 0.000 2.788 119 T HA 0.227 4.568 4.350 -0.014 0.000 0.287 119 T C -1.489 173.063 174.700 -0.246 0.000 1.007 119 T CA -1.407 60.616 62.100 -0.128 0.000 1.005 119 T CB 1.009 69.845 68.868 -0.053 0.000 1.012 119 T HN 0.209 nan 8.240 nan 0.000 0.530 120 P HA -0.031 nan 4.420 nan 0.000 0.220 120 P C 0.898 178.122 177.300 -0.126 0.000 1.148 120 P CA 0.993 64.012 63.100 -0.136 0.000 0.803 120 P CB 0.121 31.770 31.700 -0.085 0.000 0.782 121 E N 0.525 120.669 120.200 -0.093 0.000 2.107 121 E HA -0.033 4.308 4.350 -0.014 0.000 0.191 121 E C 2.282 178.852 176.600 -0.050 0.000 0.982 121 E CA 1.367 57.731 56.400 -0.060 0.000 0.809 121 E CB -1.195 28.482 29.700 -0.039 0.000 0.756 121 E HN 0.188 nan 8.360 nan 0.000 0.459 122 A N 0.108 122.883 122.820 -0.075 0.000 1.968 122 A HA -0.197 4.114 4.320 -0.014 0.000 0.217 122 A C 2.013 179.591 177.584 -0.010 0.000 1.169 122 A CA 1.686 53.706 52.037 -0.029 0.000 0.638 122 A CB -0.727 18.271 19.000 -0.003 0.000 0.812 122 A HN 0.439 nan 8.150 nan 0.000 0.446 123 H N -1.226 117.628 119.070 -0.360 0.000 2.326 123 H HA -0.089 4.457 4.556 -0.018 0.000 0.301 123 H C 2.132 177.434 175.328 -0.042 0.000 1.081 123 H CA 1.456 57.304 56.048 -0.333 0.000 1.334 123 H CB 0.075 29.483 29.762 -0.589 0.000 1.385 123 H HN 0.227 nan 8.280 nan 0.000 0.504 124 V N -0.046 119.868 119.914 -0.000 0.000 2.343 124 V HA -0.229 3.882 4.120 -0.014 0.000 0.247 124 V C 2.195 178.332 176.094 0.072 0.000 1.051 124 V CA 2.322 64.613 62.300 -0.014 0.000 1.036 124 V CB -0.378 31.408 31.823 -0.061 0.000 0.654 124 V HN 0.442 nan 8.190 nan 0.000 0.451 125 S N -0.183 115.562 115.700 0.076 0.000 2.368 125 S HA -0.106 4.355 4.470 -0.014 0.000 0.224 125 S C 1.700 176.399 174.600 0.164 0.000 1.029 125 S CA 1.669 59.923 58.200 0.091 0.000 0.988 125 S CB -0.348 62.881 63.200 0.049 0.000 0.838 125 S HN 0.521 nan 8.310 nan 0.000 0.462 126 L N 2.097 123.447 121.223 0.211 0.000 2.093 126 L HA -0.051 4.281 4.340 -0.014 0.000 0.208 126 L C 1.835 178.903 176.870 0.331 0.000 1.085 126 L CA 1.765 56.785 54.840 0.300 0.000 0.755 126 L CB -0.699 41.574 42.059 0.356 0.000 0.904 126 L HN 0.153 nan 8.230 nan 0.000 0.435 127 D N -0.664 119.921 120.400 0.307 0.000 2.117 127 D HA -0.201 4.431 4.640 -0.014 0.000 0.197 127 D C 2.127 178.521 176.300 0.157 0.000 0.987 127 D CA 1.408 55.559 54.000 0.253 0.000 0.829 127 D CB 0.092 41.053 40.800 0.268 0.000 0.961 127 D HN 0.274 nan 8.370 nan 0.000 0.460 128 K N -0.872 119.613 120.400 0.142 0.000 2.057 128 K HA -0.122 4.189 4.320 -0.014 0.000 0.207 128 K C 2.081 178.744 176.600 0.104 0.000 1.049 128 K CA 0.916 57.260 56.287 0.096 0.000 0.931 128 K CB -0.344 32.206 32.500 0.085 0.000 0.714 128 K HN 0.191 nan 8.250 nan 0.000 0.440 129 F N 1.894 121.852 119.950 0.013 0.000 2.102 129 F HA -0.165 4.355 4.527 -0.011 0.000 0.298 129 F C 1.697 177.478 175.800 -0.032 0.000 1.105 129 F CA 1.369 59.359 58.000 -0.016 0.000 1.239 129 F CB -0.266 38.725 39.000 -0.015 0.000 0.991 129 F HN -0.115 nan 8.300 nan 0.000 0.474 130 L N -0.604 120.542 121.223 -0.129 0.000 2.141 130 L HA -0.193 4.138 4.340 -0.014 0.000 0.209 130 L C 2.487 179.235 176.870 -0.204 0.000 1.094 130 L CA 1.227 55.925 54.840 -0.238 0.000 0.763 130 L CB -0.884 41.165 42.059 -0.017 0.000 0.908 130 L HN 0.116 nan 8.230 nan 0.000 0.437 131 S N 0.066 115.702 115.700 -0.106 0.000 2.383 131 S HA -0.097 4.364 4.470 -0.014 0.000 0.227 131 S C 2.035 176.549 174.600 -0.145 0.000 1.026 131 S CA 1.184 59.331 58.200 -0.088 0.000 0.981 131 S CB -0.408 62.773 63.200 -0.032 0.000 0.818 131 S HN 0.603 nan 8.310 nan 0.000 0.472 132 G N 1.168 109.861 108.800 -0.179 0.000 2.408 132 G HA2 -0.124 3.828 3.960 -0.014 0.000 0.217 132 G HA3 -0.124 3.828 3.960 -0.014 0.000 0.217 132 G C 1.430 176.158 174.900 -0.288 0.000 1.150 132 G CA 0.824 45.807 45.100 -0.194 0.000 0.776 132 G HN 0.413 nan 8.290 nan 0.000 0.542 133 V N 1.536 121.187 119.914 -0.440 0.000 2.295 133 V HA -0.124 3.987 4.120 -0.014 0.000 0.246 133 V C 3.326 179.170 176.094 -0.417 0.000 1.049 133 V CA 2.028 64.042 62.300 -0.478 0.000 1.024 133 V CB -0.855 30.599 31.823 -0.616 0.000 0.648 133 V HN 0.459 nan 8.190 nan 0.000 0.447 134 A N -0.483 122.126 122.820 -0.353 0.000 1.902 134 A HA -0.196 4.115 4.320 -0.014 0.000 0.217 134 A C 2.161 179.576 177.584 -0.282 0.000 1.181 134 A CA 1.940 53.772 52.037 -0.342 0.000 0.623 134 A CB -0.592 18.329 19.000 -0.131 0.000 0.818 134 A HN 0.425 nan 8.150 nan 0.000 0.443 135 L N -0.504 120.602 121.223 -0.196 0.000 2.046 135 L HA -0.108 4.223 4.340 -0.014 0.000 0.208 135 L C 2.873 179.653 176.870 -0.150 0.000 1.077 135 L CA 1.868 56.626 54.840 -0.137 0.000 0.747 135 L CB -0.569 41.427 42.059 -0.105 0.000 0.896 135 L HN 0.386 nan 8.230 nan 0.000 0.432 136 A N -1.063 121.639 122.820 -0.196 0.000 1.898 136 A HA -0.138 4.173 4.320 -0.014 0.000 0.216 136 A C 2.223 179.688 177.584 -0.197 0.000 1.181 136 A CA 1.513 53.446 52.037 -0.174 0.000 0.620 136 A CB -0.740 18.146 19.000 -0.189 0.000 0.819 136 A HN 0.409 nan 8.150 nan 0.000 0.442 137 L N -0.862 120.150 121.223 -0.351 0.000 2.201 137 L HA -0.130 4.201 4.340 -0.014 0.000 0.212 137 L C 2.776 179.574 176.870 -0.120 0.000 1.105 137 L CA 0.841 55.421 54.840 -0.432 0.000 0.775 137 L CB -0.280 41.108 42.059 -1.118 0.000 0.913 137 L HN 0.430 nan 8.230 nan 0.000 0.440 138 A N -0.830 121.929 122.820 -0.101 0.000 2.169 138 A HA -0.118 4.194 4.320 -0.014 0.000 0.212 138 A C 2.030 179.721 177.584 0.178 0.000 1.153 138 A CA 0.708 52.776 52.037 0.052 0.000 0.756 138 A CB -0.182 18.774 19.000 -0.073 0.000 0.813 138 A HN 0.306 nan 8.150 nan 0.000 0.471 139 E N 1.034 121.278 120.200 0.072 0.000 2.086 139 E HA -0.206 4.136 4.350 -0.014 0.000 0.200 139 E C 1.655 178.299 176.600 0.074 0.000 1.012 139 E CA 1.513 57.943 56.400 0.049 0.000 0.812 139 E CB -0.114 29.584 29.700 -0.002 0.000 0.743 139 E HN 0.400 nan 8.360 nan 0.000 0.453 140 R N -0.416 120.110 120.500 0.043 0.000 2.320 140 R HA 0.018 4.349 4.340 -0.014 0.000 0.211 140 R C 1.442 177.650 176.300 -0.152 0.000 0.931 140 R CA 0.205 56.262 56.100 -0.071 0.000 1.071 140 R CB -0.386 29.778 30.300 -0.227 0.000 1.025 140 R HN 0.417 nan 8.270 nan 0.000 0.495 141 Y N 1.087 121.336 120.300 -0.085 0.000 2.373 141 Y HA -0.109 4.440 4.550 -0.000 0.000 0.293 141 Y C 1.281 177.209 175.900 0.048 0.000 1.129 141 Y CA 0.688 58.764 58.100 -0.040 0.000 1.226 141 Y CB 0.315 38.769 38.460 -0.011 0.000 1.000 141 Y HN 0.078 nan 8.280 nan 0.000 0.549 142 R N 0.000 120.610 120.500 0.183 0.000 2.786 142 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 142 R CA 0.000 56.181 56.100 0.135 0.000 0.921 142 R CB 0.000 30.371 30.300 0.118 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535