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 3dt8_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDXLVQLMHQ DATA SEQUENCE SEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.564 176.600 -0.060 0.000 1.382 5 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 5 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 6 N N 2.335 120.992 118.700 -0.071 0.000 2.408 6 N HA 0.216 4.956 4.740 -0.001 0.000 0.257 6 N C -1.812 173.603 175.510 -0.158 0.000 1.064 6 N CA -1.970 51.009 53.050 -0.118 0.000 0.952 6 N CB 1.052 39.483 38.487 -0.093 0.000 1.093 6 N HN 0.179 nan 8.380 nan 0.000 0.490 7 P HA -0.100 nan 4.420 nan 0.000 0.220 7 P C 0.662 177.812 177.300 -0.251 0.000 1.148 7 P CA 0.807 63.762 63.100 -0.241 0.000 0.803 7 P CB 0.182 31.714 31.700 -0.280 0.000 0.782 8 A N 0.704 123.292 122.820 -0.386 0.000 2.067 8 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 8 A C 2.072 179.626 177.584 -0.050 0.000 1.158 8 A CA 1.734 53.689 52.037 -0.137 0.000 0.661 8 A CB -0.967 17.988 19.000 -0.075 0.000 0.801 8 A HN 0.395 nan 8.150 nan 0.000 0.452 9 S N -1.685 113.979 115.700 -0.060 0.000 2.650 9 S HA 0.267 4.737 4.470 -0.001 0.000 0.240 9 S C 0.250 174.850 174.600 0.001 0.000 1.007 9 S CA -0.271 57.921 58.200 -0.014 0.000 0.984 9 S CB -0.210 62.982 63.200 -0.012 0.000 0.910 9 S HN 0.405 nan 8.310 nan 0.000 0.509 10 K N 3.760 124.154 120.400 -0.010 0.000 2.268 10 K HA 0.369 4.688 4.320 -0.001 0.000 0.276 10 K C -2.774 173.860 176.600 0.056 0.000 1.080 10 K CA -2.293 54.004 56.287 0.018 0.000 0.910 10 K CB 0.715 33.213 32.500 -0.003 0.000 1.163 10 K HN 0.088 nan 8.250 nan 0.000 0.465 11 P HA -0.007 nan 4.420 nan 0.000 0.267 11 P C -0.791 176.678 177.300 0.281 0.000 1.205 11 P CA -0.006 63.236 63.100 0.238 0.000 0.765 11 P CB 1.222 33.083 31.700 0.268 0.000 0.828 12 T N 3.402 118.078 114.554 0.204 0.000 3.097 12 T HA 0.475 4.824 4.350 -0.001 0.000 0.332 12 T C -3.065 171.402 174.700 -0.388 0.000 1.269 12 T CA -1.929 60.116 62.100 -0.092 0.000 1.076 12 T CB 1.737 70.561 68.868 -0.074 0.000 1.209 12 T HN 0.161 nan 8.240 nan 0.000 0.474 13 P HA 0.382 nan 4.420 nan 0.000 0.276 13 P C -0.510 176.115 177.300 -1.125 0.000 1.261 13 P CA -0.405 61.891 63.100 -1.340 0.000 0.800 13 P CB 0.693 31.407 31.700 -1.645 0.000 1.066 14 V N 2.047 120.786 119.914 -1.958 0.000 2.508 14 V HA 0.039 4.159 4.120 -0.001 0.000 0.281 14 V C 1.042 176.609 176.094 -0.878 0.000 1.041 14 V CA 0.092 61.513 62.300 -1.465 0.000 1.016 14 V CB 0.088 30.738 31.823 -1.954 0.000 0.984 14 V HN 0.556 nan 8.190 nan 0.000 0.478 15 Q N 3.564 123.050 119.800 -0.524 0.000 2.304 15 Q HA 0.073 4.412 4.340 -0.001 0.000 0.260 15 Q C -0.340 175.507 176.000 -0.254 0.000 0.965 15 Q CA -0.565 55.045 55.803 -0.323 0.000 0.898 15 Q CB 0.798 29.405 28.738 -0.218 0.000 1.196 15 Q HN 0.779 nan 8.270 nan 0.000 0.402 16 D N 3.792 124.086 120.400 -0.177 0.000 2.344 16 D HA 0.057 4.696 4.640 -0.001 0.000 0.253 16 D C 0.439 176.687 176.300 -0.087 0.000 1.255 16 D CA -0.239 53.693 54.000 -0.113 0.000 0.894 16 D CB 0.894 41.657 40.800 -0.062 0.000 1.067 16 D HN 0.402 nan 8.370 nan 0.000 0.492 17 V N 0.952 120.815 119.914 -0.085 0.000 3.483 17 V HA 0.211 4.330 4.120 -0.001 0.000 0.301 17 V C 1.084 177.151 176.094 -0.046 0.000 1.389 17 V CA 0.257 62.519 62.300 -0.064 0.000 1.101 17 V CB -0.182 31.601 31.823 -0.067 0.000 0.971 17 V HN 0.419 nan 8.190 nan 0.000 0.434 18 Q N 1.133 120.908 119.800 -0.042 0.000 2.511 18 Q HA 0.476 4.816 4.340 -0.001 0.000 0.236 18 Q C 1.748 177.734 176.000 -0.022 0.000 0.893 18 Q CA 0.826 56.611 55.803 -0.029 0.000 0.947 18 Q CB 1.020 29.742 28.738 -0.026 0.000 1.110 18 Q HN 0.770 nan 8.270 nan 0.000 0.591 19 G N 1.797 110.584 108.800 -0.021 0.000 2.229 19 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.189 19 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.189 19 G C 0.280 175.175 174.900 -0.008 0.000 1.000 19 G CA 0.384 45.475 45.100 -0.015 0.000 0.663 19 G HN 0.411 nan 8.290 nan 0.000 0.493 20 D N 0.480 120.876 120.400 -0.007 0.000 2.369 20 D HA 0.385 5.025 4.640 -0.001 0.000 0.211 20 D C 1.738 178.039 176.300 0.001 0.000 1.077 20 D CA 0.566 54.563 54.000 -0.004 0.000 0.842 20 D CB -0.502 40.294 40.800 -0.006 0.000 0.947 20 D HN 1.480 nan 8.370 nan 0.000 0.509 21 G N 1.369 110.172 108.800 0.005 0.000 2.283 21 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.280 21 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.280 21 G C 1.069 175.978 174.900 0.016 0.000 1.029 21 G CA 0.579 45.689 45.100 0.016 0.000 0.840 21 G HN 0.422 nan 8.290 nan 0.000 0.505 22 R N -1.881 118.630 120.500 0.019 0.000 2.092 22 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 22 R C 2.245 178.539 176.300 -0.010 0.000 1.119 22 R CA 1.592 57.688 56.100 -0.006 0.000 0.970 22 R CB -0.192 30.108 30.300 0.000 0.000 0.864 22 R HN 0.601 nan 8.270 nan 0.000 0.440 23 W N 1.236 122.456 121.300 -0.133 0.000 2.355 23 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 23 W C 2.161 178.571 176.519 -0.182 0.000 1.206 23 W CA 1.369 58.622 57.345 -0.153 0.000 1.284 23 W CB -0.139 29.216 29.460 -0.175 0.000 1.145 23 W HN -0.048 nan 8.180 nan 0.000 0.502 24 M N 0.232 119.875 119.600 0.071 0.000 2.229 24 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 24 M C 2.117 178.167 176.300 -0.416 0.000 1.063 24 M CA 1.992 57.193 55.300 -0.164 0.000 1.114 24 M CB -0.728 31.848 32.600 -0.041 0.000 1.387 24 M HN -0.146 nan 8.290 nan 0.000 0.420 25 S N 0.215 115.773 115.700 -0.237 0.000 2.368 25 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 25 S C 1.829 176.211 174.600 -0.364 0.000 1.030 25 S CA 1.334 59.413 58.200 -0.203 0.000 0.999 25 S CB -0.462 62.667 63.200 -0.118 0.000 0.844 25 S HN 0.513 nan 8.310 nan 0.000 0.459 26 L N 0.397 121.315 121.223 -0.508 0.000 2.017 26 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 26 L C 2.522 178.633 176.870 -1.265 0.000 1.073 26 L CA 1.759 56.069 54.840 -0.883 0.000 0.745 26 L CB -0.655 40.933 42.059 -0.786 0.000 0.894 26 L HN 0.382 nan 8.230 nan 0.000 0.432 27 H N -0.323 118.138 119.070 -1.015 0.000 2.319 27 H HA -0.228 4.327 4.556 -0.001 0.000 0.297 27 H C 2.219 177.279 175.328 -0.446 0.000 1.097 27 H CA 2.282 57.887 56.048 -0.740 0.000 1.285 27 H CB -0.296 29.071 29.762 -0.658 0.000 1.368 27 H HN 0.403 nan 8.280 nan 0.000 0.495 28 H N -0.724 118.041 119.070 -0.508 0.000 2.387 28 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 28 H C 2.554 177.659 175.328 -0.373 0.000 1.090 28 H CA 0.862 56.657 56.048 -0.421 0.000 1.332 28 H CB 0.099 29.729 29.762 -0.220 0.000 1.386 28 H HN 0.271 nan 8.280 nan 0.000 0.516 29 R N 0.472 120.786 120.500 -0.310 0.000 2.081 29 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 29 R C 1.528 177.739 176.300 -0.147 0.000 1.131 29 R CA 1.556 57.511 56.100 -0.243 0.000 0.960 29 R CB -0.102 30.018 30.300 -0.300 0.000 0.856 29 R HN 0.176 nan 8.270 nan 0.000 0.436 30 F N 0.128 119.848 119.950 -0.384 0.000 2.146 30 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 30 F C 2.348 177.807 175.800 -0.568 0.000 1.096 30 F CA 0.498 58.052 58.000 -0.743 0.000 1.275 30 F CB -1.056 37.123 39.000 -1.369 0.000 1.008 30 F HN -0.150 nan 8.300 nan 0.000 0.480 31 V N 0.365 120.112 119.914 -0.278 0.000 2.287 31 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 31 V C 2.694 178.766 176.094 -0.036 0.000 1.053 31 V CA 1.837 64.034 62.300 -0.172 0.000 1.027 31 V CB -1.487 30.180 31.823 -0.260 0.000 0.646 31 V HN 0.343 nan 8.190 nan 0.000 0.447 32 A N -0.243 122.547 122.820 -0.051 0.000 1.908 32 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 32 A C 2.012 179.630 177.584 0.057 0.000 1.181 32 A CA 2.087 54.120 52.037 -0.006 0.000 0.627 32 A CB -0.649 18.335 19.000 -0.028 0.000 0.818 32 A HN 0.552 nan 8.150 nan 0.000 0.445 33 D N -0.151 120.314 120.400 0.107 0.000 2.092 33 D HA -0.097 4.543 4.640 -0.001 0.000 0.193 33 D C 2.331 178.769 176.300 0.229 0.000 0.994 33 D CA 1.711 55.833 54.000 0.203 0.000 0.828 33 D CB -0.474 40.548 40.800 0.369 0.000 0.963 33 D HN 0.361 nan 8.370 nan 0.000 0.450 34 S N 0.185 116.055 115.700 0.284 0.000 2.370 34 S HA -0.189 4.281 4.470 -0.001 0.000 0.226 34 S C 1.799 176.530 174.600 0.219 0.000 1.033 34 S CA 1.213 59.582 58.200 0.281 0.000 1.011 34 S CB -0.102 63.277 63.200 0.297 0.000 0.852 34 S HN 0.264 nan 8.310 nan 0.000 0.457 35 K N 0.808 121.317 120.400 0.181 0.000 2.063 35 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 35 K C 0.896 177.502 176.600 0.010 0.000 1.048 35 K CA 1.771 58.101 56.287 0.071 0.000 0.928 35 K CB -0.035 32.451 32.500 -0.023 0.000 0.713 35 K HN 0.246 nan 8.250 nan 0.000 0.442 36 D N -0.322 120.106 120.400 0.047 0.000 2.367 36 D HA 0.036 4.676 4.640 -0.001 0.000 0.207 36 D C 0.074 176.410 176.300 0.061 0.000 1.034 36 D CA 0.529 54.550 54.000 0.035 0.000 0.861 36 D CB 0.501 41.320 40.800 0.032 0.000 0.943 36 D HN 0.031 nan 8.370 nan 0.000 0.515 37 K N 0.226 120.683 120.400 0.095 0.000 2.280 37 K HA 0.352 4.672 4.320 -0.001 0.000 0.234 37 K C -0.007 176.648 176.600 0.092 0.000 1.028 37 K CA -0.469 55.877 56.287 0.098 0.000 0.882 37 K CB 1.550 34.127 32.500 0.127 0.000 1.194 37 K HN -0.335 nan 8.250 nan 0.000 0.458 38 E N 2.195 122.440 120.200 0.075 0.000 3.651 38 E HA 0.215 4.565 4.350 -0.001 0.000 0.220 38 E C -2.391 174.241 176.600 0.052 0.000 1.222 38 E CA -1.650 54.783 56.400 0.054 0.000 1.114 38 E CB 0.670 30.382 29.700 0.020 0.000 1.278 38 E HN 0.431 nan 8.360 nan 0.000 0.412 39 P HA 0.204 nan 4.420 nan 0.000 0.275 39 P C 0.363 177.710 177.300 0.078 0.000 1.228 39 P CA -0.104 63.055 63.100 0.099 0.000 0.786 39 P CB 1.683 33.430 31.700 0.078 0.000 0.927 40 E N -0.024 120.243 120.200 0.112 0.000 2.318 40 E HA 0.098 4.448 4.350 -0.001 0.000 0.193 40 E C -0.087 176.554 176.600 0.068 0.000 0.998 40 E CA 0.444 56.893 56.400 0.083 0.000 0.859 40 E CB 0.403 30.169 29.700 0.111 0.000 0.812 40 E HN 0.223 nan 8.360 nan 0.000 0.492 41 V N 1.252 121.224 119.914 0.096 0.000 2.686 41 V HA 0.294 4.414 4.120 -0.001 0.000 0.306 41 V C -0.682 175.465 176.094 0.089 0.000 1.065 41 V CA -1.048 61.291 62.300 0.064 0.000 0.894 41 V CB 2.018 33.902 31.823 0.101 0.000 1.004 41 V HN -0.075 nan 8.190 nan 0.000 0.424 42 V N 3.677 123.582 119.914 -0.015 0.000 2.540 42 V HA 0.762 4.882 4.120 -0.001 0.000 0.302 42 V C -1.460 174.611 176.094 -0.039 0.000 1.035 42 V CA -0.371 61.894 62.300 -0.059 0.000 0.873 42 V CB 1.621 33.292 31.823 -0.253 0.000 0.992 42 V HN 0.575 nan 8.190 nan 0.000 0.428 43 F N 6.495 126.336 119.950 -0.182 0.000 2.420 43 F HA 0.720 5.247 4.527 -0.001 0.000 0.342 43 F C 0.109 175.849 175.800 -0.101 0.000 1.113 43 F CA -0.769 57.187 58.000 -0.073 0.000 1.059 43 F CB 1.627 40.640 39.000 0.022 0.000 1.128 43 F HN 0.555 nan 8.300 nan 0.000 0.475 44 I N 2.012 122.682 120.570 0.167 0.000 2.686 44 I HA 0.841 5.010 4.170 -0.001 0.000 0.295 44 I C -0.258 175.991 176.117 0.220 0.000 1.114 44 I CA 0.003 61.411 61.300 0.180 0.000 1.038 44 I CB 1.880 40.001 38.000 0.202 0.000 1.238 44 I HN 0.691 nan 8.210 nan 0.000 0.420 45 G N 5.074 114.003 108.800 0.216 0.000 2.455 45 G HA2 0.138 4.098 3.960 -0.001 0.000 0.223 45 G HA3 0.138 4.098 3.960 -0.001 0.000 0.223 45 G C -1.962 173.040 174.900 0.170 0.000 1.226 45 G CA -0.059 45.168 45.100 0.211 0.000 0.948 45 G HN 0.686 nan 8.290 nan 0.000 0.478 49 V N 0.262 120.245 119.914 0.114 0.000 2.302 49 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 49 V C 2.218 178.371 176.094 0.098 0.000 1.036 49 V CA 2.344 64.808 62.300 0.274 0.000 1.020 49 V CB -0.227 31.766 31.823 0.283 0.000 0.657 49 V HN 0.454 nan 8.190 nan 0.000 0.453 50 Q N -0.068 119.768 119.800 0.059 0.000 2.062 50 Q HA -0.243 4.096 4.340 -0.001 0.000 0.209 50 Q C 2.116 178.108 176.000 -0.014 0.000 0.996 50 Q CA 2.101 57.904 55.803 -0.000 0.000 0.859 50 Q CB -0.217 28.552 28.738 0.053 0.000 0.920 50 Q HN 0.595 nan 8.270 nan 0.000 0.415 51 L N 0.195 121.462 121.223 0.073 0.000 2.551 51 L HA -0.066 4.274 4.340 -0.001 0.000 0.228 51 L C 2.414 179.233 176.870 -0.084 0.000 1.153 51 L CA 0.086 54.977 54.840 0.086 0.000 0.851 51 L CB -0.248 41.958 42.059 0.244 0.000 0.959 51 L HN 0.423 nan 8.230 nan 0.000 0.451 52 M N -0.615 118.875 119.600 -0.183 0.000 2.229 52 M HA -0.237 4.242 4.480 -0.001 0.000 0.264 52 M C 2.203 178.369 176.300 -0.223 0.000 1.063 52 M CA 1.583 56.629 55.300 -0.424 0.000 1.114 52 M CB -0.109 32.426 32.600 -0.109 0.000 1.387 52 M HN 0.300 nan 8.290 nan 0.000 0.420 53 H N 0.247 119.025 119.070 -0.488 0.000 2.423 53 H HA -0.005 4.550 4.556 -0.001 0.000 0.297 53 H C 0.337 175.466 175.328 -0.331 0.000 1.075 53 H CA 1.012 56.612 56.048 -0.747 0.000 1.342 53 H CB 0.258 29.482 29.762 -0.898 0.000 1.395 53 H HN 0.229 nan 8.280 nan 0.000 0.530 54 Q N 1.487 121.200 119.800 -0.146 0.000 2.489 54 Q HA 0.036 4.375 4.340 -0.001 0.000 0.231 54 Q C 0.875 176.822 176.000 -0.088 0.000 1.273 54 Q CA 0.077 55.827 55.803 -0.089 0.000 0.898 54 Q CB 0.654 29.381 28.738 -0.019 0.000 1.545 54 Q HN 0.428 nan 8.270 nan 0.000 0.538 55 S N 2.401 118.037 115.700 -0.106 0.000 2.295 55 S HA -0.229 4.240 4.470 -0.001 0.000 0.483 55 S C 0.842 175.434 174.600 -0.013 0.000 1.247 55 S CA 1.495 59.674 58.200 -0.035 0.000 2.723 55 S CB -0.030 63.157 63.200 -0.021 0.000 1.392 55 S HN 0.785 nan 8.310 nan 0.000 0.360 56 E N 1.355 121.559 120.200 0.007 0.000 2.261 56 E HA 0.220 4.569 4.350 -0.001 0.000 0.308 56 E C -0.055 176.549 176.600 0.006 0.000 1.400 56 E CA -0.022 56.380 56.400 0.002 0.000 1.542 56 E CB -0.374 29.325 29.700 -0.003 0.000 1.369 56 E HN 0.508 nan 8.360 nan 0.000 0.493 57 I N -3.090 117.496 120.570 0.027 0.000 4.526 57 I HA 0.145 4.314 4.170 -0.001 0.000 0.330 57 I C 1.697 177.820 176.117 0.010 0.000 1.323 57 I CA -0.604 60.696 61.300 0.000 0.000 1.218 57 I CB -0.487 37.544 38.000 0.051 0.000 1.233 57 I HN 0.292 nan 8.210 nan 0.000 0.430 58 W N 3.726 124.978 121.300 -0.080 0.000 2.407 58 W HA -0.097 4.563 4.660 -0.001 0.000 0.305 58 W C 2.507 178.972 176.519 -0.090 0.000 1.196 58 W CA 1.988 59.321 57.345 -0.020 0.000 1.311 58 W CB -0.040 29.313 29.460 -0.178 0.000 1.135 58 W HN 0.239 nan 8.180 nan 0.000 0.514 59 R N 0.738 121.246 120.500 0.014 0.000 2.120 59 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 59 R C 1.940 178.128 176.300 -0.186 0.000 1.123 59 R CA 2.144 58.201 56.100 -0.072 0.000 0.975 59 R CB -0.529 29.762 30.300 -0.015 0.000 0.866 59 R HN 0.008 nan 8.270 nan 0.000 0.446 60 E N -0.270 119.799 120.200 -0.218 0.000 2.190 60 E HA -0.016 4.334 4.350 -0.001 0.000 0.191 60 E C 1.367 177.711 176.600 -0.426 0.000 0.978 60 E CA 0.672 56.914 56.400 -0.262 0.000 0.839 60 E CB 0.177 29.750 29.700 -0.212 0.000 0.787 60 E HN 0.296 nan 8.360 nan 0.000 0.473 61 L N -1.265 119.574 121.223 -0.641 0.000 2.388 61 L HA 0.226 4.565 4.340 -0.001 0.000 0.209 61 L C 1.116 177.397 176.870 -0.982 0.000 1.061 61 L CA 0.995 55.187 54.840 -1.080 0.000 0.834 61 L CB -0.121 41.033 42.059 -1.508 0.000 1.029 61 L HN 0.138 nan 8.230 nan 0.000 0.473 62 F N -2.238 117.361 119.950 -0.586 0.000 2.602 62 F HA 0.185 4.711 4.527 -0.001 0.000 0.284 62 F C 2.412 177.745 175.800 -0.779 0.000 1.111 62 F CA 0.263 57.783 58.000 -0.800 0.000 1.405 62 F CB -0.930 37.127 39.000 -1.571 0.000 1.121 62 F HN -0.211 nan 8.300 nan 0.000 0.603 63 S N 1.301 116.617 115.700 -0.640 0.000 2.372 63 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 63 S C -0.513 173.930 174.600 -0.262 0.000 1.044 63 S CA 1.851 59.869 58.200 -0.304 0.000 1.050 63 S CB -1.380 61.723 63.200 -0.162 0.000 0.901 63 S HN 0.201 nan 8.310 nan 0.000 0.447 64 P HA -0.020 nan 4.420 nan 0.000 0.223 64 P C 0.797 177.871 177.300 -0.377 0.000 1.144 64 P CA 0.846 63.774 63.100 -0.288 0.000 0.783 64 P CB -0.128 31.461 31.700 -0.186 0.000 0.771 65 L N -2.777 118.299 121.223 -0.245 0.000 2.558 65 L HA 0.080 4.419 4.340 -0.001 0.000 0.225 65 L C 0.022 176.880 176.870 -0.020 0.000 1.128 65 L CA -0.002 54.776 54.840 -0.102 0.000 0.868 65 L CB -0.895 41.191 42.059 0.045 0.000 1.006 65 L HN 0.179 nan 8.230 nan 0.000 0.454 66 H N -0.670 118.427 119.070 0.045 0.000 2.969 66 H HA -0.061 4.494 4.556 -0.001 0.000 0.347 66 H C -0.013 175.377 175.328 0.103 0.000 1.235 66 H CA 0.479 56.568 56.048 0.068 0.000 1.179 66 H CB -1.360 28.434 29.762 0.052 0.000 1.578 66 H HN 0.426 nan 8.280 nan 0.000 0.431 67 A N 2.008 124.949 122.820 0.201 0.000 2.356 67 A HA 0.818 5.137 4.320 -0.001 0.000 0.323 67 A C -0.008 177.753 177.584 0.295 0.000 1.119 67 A CA -0.737 51.463 52.037 0.273 0.000 0.790 67 A CB 1.713 20.886 19.000 0.289 0.000 1.273 67 A HN 0.266 nan 8.150 nan 0.000 0.452 68 L N 1.897 123.211 121.223 0.151 0.000 2.346 68 L HA 0.442 4.781 4.340 -0.001 0.000 0.276 68 L C -0.342 176.347 176.870 -0.302 0.000 1.006 68 L CA -0.816 53.956 54.840 -0.113 0.000 0.817 68 L CB 1.930 43.752 42.059 -0.394 0.000 1.272 68 L HN 0.759 nan 8.230 nan 0.000 0.421 69 N N 2.695 121.149 118.700 -0.411 0.000 2.476 69 N HA 0.257 4.997 4.740 -0.001 0.000 0.257 69 N C -0.861 174.349 175.510 -0.500 0.000 0.970 69 N CA -0.336 52.412 53.050 -0.503 0.000 0.938 69 N CB 0.908 38.865 38.487 -0.884 0.000 1.144 69 N HN 0.335 nan 8.380 nan 0.000 0.500 70 F N 1.171 120.757 119.950 -0.607 0.000 2.925 70 F HA 0.377 4.904 4.527 -0.001 0.000 0.302 70 F C 1.498 176.997 175.800 -0.501 0.000 1.189 70 F CA -1.148 56.135 58.000 -1.196 0.000 1.346 70 F CB -0.021 38.506 39.000 -0.788 0.000 0.954 70 F HN 0.318 nan 8.300 nan 0.000 0.506 71 G N 0.995 109.735 108.800 -0.099 0.000 2.442 71 G HA2 0.485 4.445 3.960 -0.001 0.000 0.249 71 G HA3 0.485 4.445 3.960 -0.001 0.000 0.249 71 G C -0.413 174.595 174.900 0.180 0.000 1.263 71 G CA -0.171 44.975 45.100 0.076 0.000 0.846 71 G HN 0.228 nan 8.290 nan 0.000 0.555 72 I N 1.477 122.168 120.570 0.203 0.000 2.512 72 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 72 I C 0.869 177.093 176.117 0.179 0.000 1.069 72 I CA -0.920 60.500 61.300 0.201 0.000 1.056 72 I CB 2.008 40.125 38.000 0.196 0.000 1.229 72 I HN 0.638 nan 8.210 nan 0.000 0.429 73 G N 3.208 112.091 108.800 0.138 0.000 2.265 73 G HA2 0.352 4.312 3.960 -0.001 0.000 0.240 73 G HA3 0.352 4.312 3.960 -0.001 0.000 0.240 73 G C 0.994 175.978 174.900 0.139 0.000 1.270 73 G CA 0.799 45.973 45.100 0.124 0.000 0.901 73 G HN 1.188 nan 8.290 nan 0.000 0.507 74 G N 2.024 110.897 108.800 0.122 0.000 2.195 74 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.246 74 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.246 74 G C 0.242 175.213 174.900 0.118 0.000 0.984 74 G CA 0.320 45.480 45.100 0.099 0.000 0.633 74 G HN 0.825 nan 8.290 nan 0.000 0.525 75 D N 1.238 121.751 120.400 0.188 0.000 2.382 75 D HA 0.590 5.229 4.640 -0.001 0.000 0.245 75 D C 0.726 177.195 176.300 0.282 0.000 1.120 75 D CA 0.560 54.753 54.000 0.321 0.000 0.890 75 D CB 1.220 42.248 40.800 0.379 0.000 1.201 75 D HN 0.195 nan 8.370 nan 0.000 0.433 76 S N -0.456 115.489 115.700 0.409 0.000 2.758 76 S HA 0.233 4.702 4.470 -0.001 0.000 0.292 76 S C 1.674 176.302 174.600 0.046 0.000 1.131 76 S CA -0.461 57.782 58.200 0.072 0.000 0.997 76 S CB 1.351 64.481 63.200 -0.116 0.000 1.111 76 S HN 0.637 nan 8.310 nan 0.000 0.552 77 T N 0.375 114.943 114.554 0.023 0.000 2.699 77 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 77 T C 1.788 176.513 174.700 0.042 0.000 1.036 77 T CA 1.623 63.759 62.100 0.060 0.000 1.147 77 T CB -0.585 68.321 68.868 0.063 0.000 0.862 77 T HN 0.696 nan 8.240 nan 0.000 0.446 78 Q N 1.315 121.072 119.800 -0.070 0.000 2.226 78 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 78 Q C 1.878 177.900 176.000 0.037 0.000 0.975 78 Q CA 1.890 57.658 55.803 -0.058 0.000 0.866 78 Q CB -0.848 27.807 28.738 -0.139 0.000 0.915 78 Q HN 0.831 nan 8.270 nan 0.000 0.440 79 H N 0.285 119.456 119.070 0.167 0.000 2.363 79 H HA 0.015 4.570 4.556 -0.001 0.000 0.301 79 H C 2.331 177.904 175.328 0.409 0.000 1.074 79 H CA 1.124 57.326 56.048 0.257 0.000 1.354 79 H CB 0.323 30.207 29.762 0.203 0.000 1.397 79 H HN 0.016 nan 8.280 nan 0.000 0.516 80 V N 0.842 121.001 119.914 0.407 0.000 2.343 80 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 80 V C 2.334 178.600 176.094 0.286 0.000 1.051 80 V CA 1.327 63.829 62.300 0.336 0.000 1.036 80 V CB -0.461 31.512 31.823 0.251 0.000 0.654 80 V HN 0.248 nan 8.190 nan 0.000 0.451 81 L N -0.684 120.682 121.223 0.239 0.000 2.012 81 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 81 L C 2.081 179.080 176.870 0.216 0.000 1.073 81 L CA 2.243 57.195 54.840 0.186 0.000 0.748 81 L CB -0.793 41.353 42.059 0.145 0.000 0.891 81 L HN 0.533 nan 8.230 nan 0.000 0.431 82 W N 0.504 121.876 121.300 0.120 0.000 2.335 82 W HA -0.219 4.440 4.660 -0.001 0.000 0.311 82 W C 2.708 179.282 176.519 0.092 0.000 1.213 82 W CA 2.038 59.450 57.345 0.112 0.000 1.274 82 W CB -0.093 29.451 29.460 0.141 0.000 1.148 82 W HN 0.019 nan 8.180 nan 0.000 0.498 83 R N -0.173 120.572 120.500 0.409 0.000 2.081 83 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 83 R C 2.215 178.568 176.300 0.088 0.000 1.131 83 R CA 1.786 57.995 56.100 0.182 0.000 0.960 83 R CB -0.961 29.519 30.300 0.300 0.000 0.856 83 R HN 0.320 nan 8.270 nan 0.000 0.436 84 L N 0.498 121.791 121.223 0.116 0.000 2.141 84 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 84 L C 2.037 178.905 176.870 -0.004 0.000 1.094 84 L CA 1.302 56.196 54.840 0.089 0.000 0.763 84 L CB -0.238 41.886 42.059 0.108 0.000 0.908 84 L HN 0.230 nan 8.230 nan 0.000 0.437 85 E N -0.378 119.766 120.200 -0.093 0.000 2.299 85 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 85 E C 0.636 177.079 176.600 -0.262 0.000 0.998 85 E CA 0.266 56.569 56.400 -0.160 0.000 0.851 85 E CB 0.222 29.807 29.700 -0.191 0.000 0.795 85 E HN 0.445 nan 8.360 nan 0.000 0.492 86 N N -0.329 118.136 118.700 -0.391 0.000 2.458 86 N HA 0.102 4.842 4.740 -0.001 0.000 0.274 86 N C 0.330 175.805 175.510 -0.058 0.000 1.242 86 N CA 0.422 53.222 53.050 -0.418 0.000 0.904 86 N CB 1.665 39.457 38.487 -1.159 0.000 1.206 86 N HN 0.215 nan 8.380 nan 0.000 0.510 87 G N 0.784 109.571 108.800 -0.022 0.000 2.380 87 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.197 87 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.197 87 G C 0.738 175.651 174.900 0.021 0.000 1.001 87 G CA -0.389 44.712 45.100 0.001 0.000 0.668 87 G HN 0.333 nan 8.290 nan 0.000 0.483 88 E N -0.028 120.217 120.200 0.075 0.000 2.418 88 E HA 0.235 4.585 4.350 -0.001 0.000 0.197 88 E C 1.851 178.581 176.600 0.217 0.000 1.026 88 E CA 0.423 56.882 56.400 0.100 0.000 0.862 88 E CB 0.067 29.820 29.700 0.088 0.000 0.799 88 E HN 0.526 nan 8.360 nan 0.000 0.518 89 L N 1.001 122.297 121.223 0.121 0.000 2.728 89 L HA 0.122 4.461 4.340 -0.001 0.000 0.238 89 L C 0.209 177.091 176.870 0.020 0.000 1.143 89 L CA -0.116 54.781 54.840 0.096 0.000 0.937 89 L CB 0.349 42.445 42.059 0.063 0.000 1.225 89 L HN -0.049 nan 8.230 nan 0.000 0.507 90 E N -0.192 119.988 120.200 -0.033 0.000 2.343 90 E HA 0.150 4.499 4.350 -0.001 0.000 0.269 90 E C 0.212 176.703 176.600 -0.182 0.000 1.047 90 E CA -0.306 55.951 56.400 -0.237 0.000 0.874 90 E CB 0.439 29.899 29.700 -0.400 0.000 1.033 90 E HN 0.159 nan 8.360 nan 0.000 0.409 91 H N -1.127 117.968 119.070 0.042 0.000 3.211 91 H HA -0.199 4.356 4.556 -0.001 0.000 0.240 91 H C 0.430 175.788 175.328 0.049 0.000 1.148 91 H CA 1.192 57.264 56.048 0.040 0.000 1.160 91 H CB -2.241 27.544 29.762 0.037 0.000 1.232 91 H HN 0.546 nan 8.280 nan 0.000 0.321 92 I N -2.969 117.664 120.570 0.105 0.000 3.145 92 I HA 0.693 4.862 4.170 -0.001 0.000 0.313 92 I C 0.356 176.506 176.117 0.056 0.000 1.122 92 I CA -1.332 60.023 61.300 0.092 0.000 0.987 92 I CB 2.806 40.871 38.000 0.108 0.000 1.236 92 I HN 0.015 nan 8.210 nan 0.000 0.453 93 R N 2.846 123.375 120.500 0.048 0.000 2.627 93 R HA 0.395 4.734 4.340 -0.001 0.000 0.251 93 R C -2.834 173.483 176.300 0.028 0.000 1.524 93 R CA -1.241 54.879 56.100 0.032 0.000 1.606 93 R CB 0.842 31.158 30.300 0.027 0.000 1.396 93 R HN 0.557 nan 8.270 nan 0.000 0.724 94 P HA 0.075 nan 4.420 nan 0.000 0.272 94 P C -0.420 176.890 177.300 0.016 0.000 1.230 94 P CA -0.166 62.948 63.100 0.024 0.000 0.788 94 P CB 1.254 32.965 31.700 0.018 0.000 0.949 95 K N 0.635 121.043 120.400 0.014 0.000 2.186 95 K HA 0.181 4.500 4.320 -0.001 0.000 0.202 95 K C 0.719 177.319 176.600 0.000 0.000 1.052 95 K CA 0.874 57.166 56.287 0.009 0.000 0.965 95 K CB 0.030 32.535 32.500 0.009 0.000 0.746 95 K HN 0.455 nan 8.250 nan 0.000 0.457 96 I N 0.752 121.313 120.570 -0.016 0.000 2.722 96 I HA 0.211 4.380 4.170 -0.001 0.000 0.295 96 I C -1.182 174.889 176.117 -0.078 0.000 1.161 96 I CA -1.181 60.092 61.300 -0.045 0.000 1.032 96 I CB 2.690 40.641 38.000 -0.081 0.000 1.244 96 I HN -0.344 nan 8.210 nan 0.000 0.421 97 V N 5.833 125.699 119.914 -0.080 0.000 2.487 97 V HA 0.421 4.541 4.120 -0.001 0.000 0.298 97 V C -0.214 175.787 176.094 -0.155 0.000 1.028 97 V CA -0.724 61.516 62.300 -0.101 0.000 0.860 97 V CB 2.062 33.867 31.823 -0.030 0.000 0.991 97 V HN 0.400 nan 8.190 nan 0.000 0.427 98 V N 5.616 125.362 119.914 -0.280 0.000 2.394 98 V HA 0.527 4.646 4.120 -0.001 0.000 0.282 98 V C -0.133 175.897 176.094 -0.106 0.000 1.031 98 V CA -0.509 61.600 62.300 -0.319 0.000 0.881 98 V CB 1.783 33.152 31.823 -0.757 0.000 0.982 98 V HN 0.605 nan 8.190 nan 0.000 0.451 99 V N 4.237 124.140 119.914 -0.019 0.000 2.540 99 V HA 0.530 4.650 4.120 -0.001 0.000 0.302 99 V C -1.138 175.089 176.094 0.222 0.000 1.035 99 V CA -0.492 61.874 62.300 0.109 0.000 0.873 99 V CB 2.067 33.947 31.823 0.094 0.000 0.992 99 V HN 0.917 nan 8.190 nan 0.000 0.428 100 W N 6.232 127.573 121.300 0.068 0.000 2.527 100 W HA 0.724 5.384 4.660 -0.001 0.000 0.293 100 W C -1.484 175.094 176.519 0.098 0.000 1.036 100 W CA -0.940 56.455 57.345 0.082 0.000 1.233 100 W CB 1.429 30.949 29.460 0.100 0.000 1.116 100 W HN 0.432 nan 8.180 nan 0.000 0.335 101 V N 2.245 122.334 119.914 0.293 0.000 3.178 101 V HA 0.952 5.072 4.120 -0.001 0.000 0.302 101 V C 0.245 176.410 176.094 0.118 0.000 1.262 101 V CA -0.455 61.924 62.300 0.133 0.000 1.030 101 V CB 1.237 33.146 31.823 0.144 0.000 1.074 101 V HN 0.757 nan 8.190 nan 0.000 0.438 102 G N 0.502 109.327 108.800 0.042 0.000 2.705 102 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.193 102 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.193 102 G C 0.843 175.713 174.900 -0.049 0.000 1.015 102 G CA 0.755 45.870 45.100 0.025 0.000 0.743 102 G HN 1.023 nan 8.290 nan 0.000 0.476 103 T N 0.992 115.502 114.554 -0.072 0.000 2.962 103 T HA -0.006 4.343 4.350 -0.001 0.000 0.270 103 T C 1.883 176.426 174.700 -0.261 0.000 1.088 103 T CA 1.795 63.822 62.100 -0.121 0.000 1.127 103 T CB -0.289 68.508 68.868 -0.118 0.000 0.883 103 T HN 0.312 nan 8.240 nan 0.000 0.493 104 N N 1.636 120.177 118.700 -0.265 0.000 2.336 104 N HA 0.095 4.834 4.740 -0.001 0.000 0.189 104 N C 0.386 175.541 175.510 -0.591 0.000 1.113 104 N CA 0.057 52.864 53.050 -0.404 0.000 0.858 104 N CB -0.142 38.282 38.487 -0.106 0.000 0.970 104 N HN 0.455 nan 8.380 nan 0.000 0.471 105 N N 2.057 120.479 118.700 -0.462 0.000 3.167 105 N HA -0.042 4.698 4.740 -0.001 0.000 0.318 105 N C -0.541 174.663 175.510 -0.509 0.000 1.268 105 N CA 0.254 53.043 53.050 -0.434 0.000 1.197 105 N CB -0.064 38.322 38.487 -0.167 0.000 1.464 105 N HN 0.215 nan 8.380 nan 0.000 0.555 106 H N -0.056 118.876 119.070 -0.230 0.000 2.929 106 H HA 0.070 4.625 4.556 -0.001 0.000 0.317 106 H C 1.580 176.784 175.328 -0.207 0.000 1.031 106 H CA 0.818 56.769 56.048 -0.162 0.000 1.466 106 H CB 1.026 30.727 29.762 -0.101 0.000 1.482 106 H HN 0.561 nan 8.280 nan 0.000 0.561 107 G N 2.658 111.469 108.800 0.017 0.000 2.194 107 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.236 107 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.236 107 G C -0.040 174.962 174.900 0.170 0.000 0.987 107 G CA -0.234 44.897 45.100 0.052 0.000 0.635 107 G HN 0.767 nan 8.290 nan 0.000 0.520 108 H N 1.318 120.393 119.070 0.009 0.000 2.472 108 H HA 0.536 5.091 4.556 -0.001 0.000 0.338 108 H C 0.891 176.218 175.328 -0.001 0.000 1.133 108 H CA -0.300 55.744 56.048 -0.007 0.000 1.216 108 H CB 1.358 31.105 29.762 -0.026 0.000 1.497 108 H HN 0.330 nan 8.280 nan 0.000 0.500 109 T N -0.539 114.087 114.554 0.120 0.000 2.813 109 T HA 0.185 4.534 4.350 -0.001 0.000 0.297 109 T C 1.550 176.285 174.700 0.059 0.000 1.036 109 T CA -0.295 61.844 62.100 0.066 0.000 1.044 109 T CB 1.203 70.092 68.868 0.036 0.000 0.993 109 T HN 0.713 nan 8.240 nan 0.000 0.535 110 A N 0.904 123.748 122.820 0.041 0.000 1.940 110 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 110 A C 2.201 179.799 177.584 0.023 0.000 1.176 110 A CA 1.761 53.819 52.037 0.034 0.000 0.631 110 A CB -1.033 17.982 19.000 0.026 0.000 0.814 110 A HN 0.917 nan 8.150 nan 0.000 0.446 111 E N 0.087 120.295 120.200 0.014 0.000 2.077 111 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 111 E C 2.218 178.817 176.600 -0.002 0.000 0.989 111 E CA 1.607 58.009 56.400 0.002 0.000 0.800 111 E CB -0.347 29.351 29.700 -0.002 0.000 0.746 111 E HN 0.763 nan 8.360 nan 0.000 0.452 112 Q N -0.029 119.770 119.800 -0.002 0.000 2.050 112 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 112 Q C 2.269 178.266 176.000 -0.005 0.000 0.980 112 Q CA 1.532 57.317 55.803 -0.030 0.000 0.840 112 Q CB -0.131 28.564 28.738 -0.073 0.000 0.898 112 Q HN 0.171 nan 8.270 nan 0.000 0.424 113 V N 0.687 120.628 119.914 0.044 0.000 2.343 113 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 113 V C 2.187 178.305 176.094 0.041 0.000 1.051 113 V CA 2.170 64.509 62.300 0.064 0.000 1.036 113 V CB -0.933 30.930 31.823 0.068 0.000 0.654 113 V HN 0.445 nan 8.190 nan 0.000 0.451 114 T N 0.481 115.050 114.554 0.024 0.000 2.720 114 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 114 T C 1.956 176.660 174.700 0.006 0.000 1.037 114 T CA 1.581 63.687 62.100 0.011 0.000 1.144 114 T CB -0.713 68.150 68.868 -0.009 0.000 0.864 114 T HN 0.625 nan 8.240 nan 0.000 0.444 115 G N 1.023 109.823 108.800 -0.000 0.000 2.440 115 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.218 115 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.218 115 G C 1.727 176.629 174.900 0.004 0.000 1.154 115 G CA 0.984 46.082 45.100 -0.004 0.000 0.767 115 G HN 0.573 nan 8.290 nan 0.000 0.552 116 G N 0.963 109.769 108.800 0.009 0.000 2.418 116 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.217 116 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.217 116 G C 1.771 176.697 174.900 0.042 0.000 1.158 116 G CA 0.816 45.931 45.100 0.025 0.000 0.771 116 G HN 0.452 nan 8.290 nan 0.000 0.545 117 I N 0.176 120.774 120.570 0.046 0.000 2.252 117 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 117 I C 2.775 178.910 176.117 0.031 0.000 1.102 117 I CA 1.106 62.439 61.300 0.055 0.000 1.385 117 I CB -0.117 37.924 38.000 0.068 0.000 1.064 117 I HN 0.107 nan 8.210 nan 0.000 0.414 118 K N 0.863 121.271 120.400 0.014 0.000 2.097 118 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 118 K C 2.248 178.861 176.600 0.023 0.000 1.050 118 K CA 1.337 57.626 56.287 0.003 0.000 0.938 118 K CB -0.217 32.287 32.500 0.006 0.000 0.718 118 K HN 0.294 nan 8.250 nan 0.000 0.442 119 A N 1.311 124.148 122.820 0.028 0.000 1.933 119 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 119 A C 2.076 179.686 177.584 0.044 0.000 1.175 119 A CA 1.226 53.283 52.037 0.034 0.000 0.628 119 A CB -0.497 18.522 19.000 0.032 0.000 0.814 119 A HN 0.167 nan 8.150 nan 0.000 0.444 120 I N -0.595 120.006 120.570 0.051 0.000 2.252 120 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 120 I C 2.331 178.478 176.117 0.050 0.000 1.102 120 I CA 0.989 62.327 61.300 0.063 0.000 1.385 120 I CB -0.244 37.804 38.000 0.081 0.000 1.064 120 I HN 0.150 nan 8.210 nan 0.000 0.414 121 V N 0.484 120.418 119.914 0.033 0.000 2.343 121 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 121 V C 2.453 178.572 176.094 0.042 0.000 1.051 121 V CA 2.051 64.363 62.300 0.019 0.000 1.036 121 V CB -0.687 31.114 31.823 -0.036 0.000 0.654 121 V HN 0.440 nan 8.190 nan 0.000 0.451 122 Q N -0.088 119.742 119.800 0.050 0.000 2.084 122 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 122 Q C 2.123 178.148 176.000 0.042 0.000 0.978 122 Q CA 1.789 57.625 55.803 0.055 0.000 0.844 122 Q CB -0.617 28.152 28.738 0.051 0.000 0.898 122 Q HN 0.503 nan 8.270 nan 0.000 0.426 123 L N -0.172 121.074 121.223 0.039 0.000 2.012 123 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 123 L C 2.066 178.956 176.870 0.033 0.000 1.073 123 L CA 1.715 56.576 54.840 0.034 0.000 0.748 123 L CB -0.914 41.169 42.059 0.039 0.000 0.891 123 L HN 0.251 nan 8.230 nan 0.000 0.431 124 V N 0.795 120.733 119.914 0.039 0.000 2.407 124 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 124 V C 2.340 178.453 176.094 0.032 0.000 1.055 124 V CA 1.774 64.096 62.300 0.037 0.000 1.049 124 V CB -0.900 30.946 31.823 0.038 0.000 0.662 124 V HN 0.491 nan 8.190 nan 0.000 0.455 125 N N 0.018 118.740 118.700 0.036 0.000 2.289 125 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 125 N C 1.815 177.339 175.510 0.025 0.000 1.016 125 N CA 1.198 54.269 53.050 0.035 0.000 0.872 125 N CB -0.100 38.417 38.487 0.050 0.000 0.973 125 N HN 0.634 nan 8.380 nan 0.000 0.433 126 E N -0.027 120.187 120.200 0.022 0.000 2.042 126 E HA -0.034 4.316 4.350 -0.001 0.000 0.189 126 E C 1.892 178.498 176.600 0.010 0.000 0.974 126 E CA 0.502 56.910 56.400 0.014 0.000 0.806 126 E CB 0.077 29.785 29.700 0.013 0.000 0.769 126 E HN 0.045 nan 8.360 nan 0.000 0.451 127 R N 0.670 121.177 120.500 0.011 0.000 2.119 127 R HA -0.008 4.332 4.340 -0.001 0.000 0.222 127 R C 0.492 176.797 176.300 0.008 0.000 1.088 127 R CA 1.117 57.220 56.100 0.005 0.000 0.984 127 R CB 0.478 30.780 30.300 0.004 0.000 0.884 127 R HN -0.025 nan 8.270 nan 0.000 0.447 128 Q N -0.002 119.807 119.800 0.016 0.000 2.928 128 Q HA 0.224 4.564 4.340 -0.001 0.000 0.353 128 Q C -2.149 173.861 176.000 0.018 0.000 0.870 128 Q CA -1.592 54.221 55.803 0.018 0.000 0.963 128 Q CB 1.771 30.523 28.738 0.023 0.000 1.419 128 Q HN 0.261 nan 8.270 nan 0.000 0.396 129 P HA -0.211 nan 4.420 nan 0.000 0.219 129 P C 1.168 178.478 177.300 0.016 0.000 1.146 129 P CA 1.270 64.379 63.100 0.016 0.000 0.808 129 P CB 0.372 32.078 31.700 0.011 0.000 0.779 130 Q N 0.465 120.274 119.800 0.016 0.000 2.378 130 Q HA 0.046 4.386 4.340 -0.001 0.000 0.205 130 Q C 0.755 176.767 176.000 0.020 0.000 0.954 130 Q CA 0.551 56.364 55.803 0.016 0.000 0.901 130 Q CB -0.944 27.802 28.738 0.014 0.000 0.981 130 Q HN 0.102 nan 8.270 nan 0.000 0.483 131 A N 2.306 125.138 122.820 0.021 0.000 2.363 131 A HA 0.450 4.769 4.320 -0.001 0.000 0.270 131 A C -0.063 177.540 177.584 0.032 0.000 1.121 131 A CA -0.631 51.419 52.037 0.022 0.000 0.800 131 A CB 0.483 19.493 19.000 0.016 0.000 1.052 131 A HN 0.170 nan 8.150 nan 0.000 0.493 132 R N 1.068 121.595 120.500 0.044 0.000 2.539 132 R HA 0.384 4.723 4.340 -0.001 0.000 0.275 132 R C -0.841 175.496 176.300 0.062 0.000 1.077 132 R CA -0.259 55.892 56.100 0.086 0.000 1.097 132 R CB 0.792 31.177 30.300 0.142 0.000 1.018 132 R HN 0.417 nan 8.270 nan 0.000 0.483 133 V N 2.986 122.939 119.914 0.066 0.000 2.448 133 V HA 0.270 4.390 4.120 -0.001 0.000 0.295 133 V C 0.015 176.141 176.094 0.053 0.000 1.025 133 V CA -0.847 61.469 62.300 0.027 0.000 0.859 133 V CB 1.988 33.813 31.823 0.003 0.000 0.988 133 V HN 0.403 nan 8.190 nan 0.000 0.431 134 V N 5.600 125.515 119.914 0.001 0.000 2.398 134 V HA 0.480 4.599 4.120 -0.001 0.000 0.286 134 V C -0.168 175.892 176.094 -0.056 0.000 1.026 134 V CA -0.531 61.757 62.300 -0.020 0.000 0.868 134 V CB 1.889 33.644 31.823 -0.113 0.000 0.982 134 V HN 0.619 nan 8.190 nan 0.000 0.443 135 V N 6.474 126.371 119.914 -0.028 0.000 2.384 135 V HA 0.438 4.557 4.120 -0.001 0.000 0.287 135 V C -0.206 175.793 176.094 -0.159 0.000 1.020 135 V CA -0.594 61.705 62.300 -0.001 0.000 0.850 135 V CB 1.540 33.444 31.823 0.135 0.000 0.987 135 V HN 0.604 nan 8.190 nan 0.000 0.436 136 L N 3.921 124.989 121.223 -0.258 0.000 2.350 136 L HA 0.611 4.951 4.340 -0.001 0.000 0.275 136 L C 1.159 177.869 176.870 -0.266 0.000 1.099 136 L CA 0.708 55.216 54.840 -0.553 0.000 0.808 136 L CB 0.987 42.312 42.059 -1.224 0.000 1.149 136 L HN 0.771 nan 8.230 nan 0.000 0.442 137 G N 3.173 111.748 108.800 -0.374 0.000 2.544 137 G HA2 0.324 4.283 3.960 -0.001 0.000 0.242 137 G HA3 0.324 4.283 3.960 -0.001 0.000 0.242 137 G C -0.224 174.874 174.900 0.329 0.000 1.247 137 G CA -0.693 44.466 45.100 0.098 0.000 0.840 137 G HN 0.492 nan 8.290 nan 0.000 0.578 138 L N 1.145 122.592 121.223 0.374 0.000 2.367 138 L HA 0.203 4.543 4.340 -0.001 0.000 0.275 138 L C 0.619 177.664 176.870 0.291 0.000 1.129 138 L CA -0.324 54.729 54.840 0.355 0.000 0.839 138 L CB 0.603 42.789 42.059 0.211 0.000 1.133 138 L HN 0.270 nan 8.230 nan 0.000 0.453 139 L N 5.052 126.453 121.223 0.296 0.000 2.453 139 L HA 0.337 4.676 4.340 -0.001 0.000 0.261 139 L C -1.754 175.193 176.870 0.129 0.000 1.179 139 L CA -1.722 53.261 54.840 0.239 0.000 0.813 139 L CB 0.537 42.747 42.059 0.252 0.000 1.110 139 L HN 0.429 nan 8.230 nan 0.000 0.466 140 P HA 0.235 nan 4.420 nan 0.000 0.274 140 P C -1.413 175.895 177.300 0.014 0.000 1.246 140 P CA -0.380 62.765 63.100 0.075 0.000 0.795 140 P CB 0.790 32.545 31.700 0.093 0.000 1.006 141 R N -1.486 119.013 120.500 -0.001 0.000 2.734 141 R HA 0.735 5.074 4.340 -0.001 0.000 0.271 141 R C -0.697 175.594 176.300 -0.015 0.000 1.021 141 R CA -0.787 55.294 56.100 -0.031 0.000 0.893 141 R CB 0.749 31.018 30.300 -0.053 0.000 1.244 141 R HN 0.744 nan 8.270 nan 0.000 0.464 142 G N 0.601 109.400 108.800 -0.001 0.000 2.785 142 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 142 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 142 G C 0.053 174.852 174.900 -0.169 0.000 1.155 142 G CA 0.142 45.211 45.100 -0.051 0.000 0.760 142 G HN 0.847 nan 8.290 nan 0.000 0.624 143 Q N -0.183 119.317 119.800 -0.500 0.000 2.119 143 Q HA -0.066 4.274 4.340 -0.001 0.000 0.201 143 Q C 0.833 176.451 176.000 -0.637 0.000 0.972 143 Q CA 1.370 56.665 55.803 -0.847 0.000 0.847 143 Q CB 0.069 27.973 28.738 -1.391 0.000 0.903 143 Q HN 0.750 nan 8.270 nan 0.000 0.433 144 H N -1.189 117.775 119.070 -0.178 0.000 2.797 144 H HA 0.383 4.938 4.556 -0.001 0.000 0.362 144 H C -2.408 172.885 175.328 -0.058 0.000 1.183 144 H CA -2.472 53.519 56.048 -0.095 0.000 1.197 144 H CB 0.991 30.700 29.762 -0.088 0.000 1.835 144 H HN -0.012 nan 8.280 nan 0.000 0.567 145 P HA -0.006 nan 4.420 nan 0.000 0.264 145 P C -0.154 177.170 177.300 0.041 0.000 1.183 145 P CA 0.476 63.610 63.100 0.057 0.000 0.763 145 P CB 0.429 32.158 31.700 0.049 0.000 0.807 146 N N 2.173 120.889 118.700 0.028 0.000 2.961 146 N HA 0.223 4.963 4.740 -0.001 0.000 0.245 146 N C -2.884 172.639 175.510 0.021 0.000 1.404 146 N CA -1.836 51.225 53.050 0.019 0.000 0.880 146 N CB 1.048 39.543 38.487 0.012 0.000 1.461 146 N HN -0.076 nan 8.380 nan 0.000 0.510 147 P HA 0.008 nan 4.420 nan 0.000 0.219 147 P C 1.433 178.753 177.300 0.033 0.000 1.146 147 P CA 0.970 64.084 63.100 0.024 0.000 0.808 147 P CB 0.287 31.999 31.700 0.020 0.000 0.779 148 L N -1.478 119.766 121.223 0.035 0.000 2.217 148 L HA -0.058 4.281 4.340 -0.001 0.000 0.211 148 L C 2.554 179.450 176.870 0.043 0.000 1.107 148 L CA 1.057 55.926 54.840 0.047 0.000 0.783 148 L CB -0.493 41.602 42.059 0.060 0.000 0.919 148 L HN -0.057 nan 8.230 nan 0.000 0.442 149 R N 0.031 120.553 120.500 0.037 0.000 2.066 149 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 149 R C 2.240 178.568 176.300 0.045 0.000 1.131 149 R CA 1.204 57.329 56.100 0.042 0.000 0.955 149 R CB -0.150 30.172 30.300 0.037 0.000 0.851 149 R HN 0.250 nan 8.270 nan 0.000 0.432 150 E N 0.920 121.143 120.200 0.039 0.000 2.077 150 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 150 E C 1.705 178.328 176.600 0.038 0.000 0.989 150 E CA 1.142 57.564 56.400 0.036 0.000 0.800 150 E CB -0.253 29.464 29.700 0.029 0.000 0.746 150 E HN 0.258 nan 8.360 nan 0.000 0.452 151 K N 0.581 121.005 120.400 0.039 0.000 2.009 151 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 151 K C 1.774 178.402 176.600 0.047 0.000 1.049 151 K CA 1.578 57.889 56.287 0.040 0.000 0.929 151 K CB -0.046 32.480 32.500 0.043 0.000 0.714 151 K HN -0.016 nan 8.250 nan 0.000 0.440 152 N N 0.749 119.482 118.700 0.055 0.000 2.166 152 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 152 N C 1.745 177.308 175.510 0.088 0.000 1.019 152 N CA 0.902 53.996 53.050 0.074 0.000 0.856 152 N CB -0.301 38.234 38.487 0.079 0.000 0.993 152 N HN 0.255 nan 8.380 nan 0.000 0.426 153 R N 0.895 121.441 120.500 0.076 0.000 2.083 153 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 153 R C 2.008 178.340 176.300 0.053 0.000 1.137 153 R CA 1.373 57.517 56.100 0.073 0.000 0.951 153 R CB -0.040 30.296 30.300 0.059 0.000 0.851 153 R HN 0.012 nan 8.270 nan 0.000 0.434 154 R N 0.511 121.034 120.500 0.038 0.000 2.096 154 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 154 R C 2.133 178.438 176.300 0.009 0.000 1.127 154 R CA 1.576 57.687 56.100 0.019 0.000 0.968 154 R CB -0.850 29.461 30.300 0.019 0.000 0.861 154 R HN 0.159 nan 8.270 nan 0.000 0.440 155 V N 1.593 121.524 119.914 0.028 0.000 2.287 155 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 155 V C 1.822 177.916 176.094 -0.001 0.000 1.053 155 V CA 2.231 64.547 62.300 0.026 0.000 1.027 155 V CB -0.679 31.181 31.823 0.061 0.000 0.646 155 V HN 0.388 nan 8.190 nan 0.000 0.447 156 N N 0.147 118.874 118.700 0.045 0.000 2.104 156 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 156 N C 1.812 177.189 175.510 -0.222 0.000 1.024 156 N CA 1.657 54.719 53.050 0.019 0.000 0.853 156 N CB -0.343 38.287 38.487 0.238 0.000 1.008 156 N HN 0.622 nan 8.380 nan 0.000 0.424 157 E N 0.608 120.744 120.200 -0.106 0.000 2.038 157 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 157 E C 2.118 178.616 176.600 -0.171 0.000 1.000 157 E CA 0.764 57.089 56.400 -0.125 0.000 0.803 157 E CB -0.188 29.480 29.700 -0.052 0.000 0.750 157 E HN 0.293 nan 8.360 nan 0.000 0.448 158 L N 0.553 121.700 121.223 -0.127 0.000 2.056 158 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 158 L C 2.503 179.276 176.870 -0.162 0.000 1.078 158 L CA 0.654 55.428 54.840 -0.109 0.000 0.749 158 L CB -0.353 41.670 42.059 -0.060 0.000 0.901 158 L HN 0.048 nan 8.230 nan 0.000 0.433 159 V N -0.207 119.571 119.914 -0.226 0.000 2.358 159 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 159 V C 2.673 178.492 176.094 -0.458 0.000 1.047 159 V CA 1.743 63.878 62.300 -0.276 0.000 1.035 159 V CB -0.651 31.039 31.823 -0.222 0.000 0.658 159 V HN 0.444 nan 8.190 nan 0.000 0.452 160 R N 0.350 120.379 120.500 -0.784 0.000 2.083 160 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 160 R C 2.326 178.459 176.300 -0.280 0.000 1.137 160 R CA 1.873 57.541 56.100 -0.719 0.000 0.951 160 R CB -0.509 29.373 30.300 -0.695 0.000 0.851 160 R HN 0.475 nan 8.270 nan 0.000 0.434 161 A N 0.678 123.374 122.820 -0.206 0.000 1.908 161 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 161 A C 2.364 179.910 177.584 -0.063 0.000 1.181 161 A CA 1.868 53.844 52.037 -0.101 0.000 0.627 161 A CB -0.796 18.156 19.000 -0.080 0.000 0.818 161 A HN 0.577 nan 8.150 nan 0.000 0.445 162 A N -1.064 121.706 122.820 -0.084 0.000 1.898 162 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 162 A C 1.823 179.413 177.584 0.009 0.000 1.181 162 A CA 1.641 53.660 52.037 -0.031 0.000 0.620 162 A CB -0.364 18.601 19.000 -0.059 0.000 0.819 162 A HN 0.394 nan 8.150 nan 0.000 0.442 163 L N -0.811 120.353 121.223 -0.097 0.000 2.509 163 L HA 0.211 4.550 4.340 -0.001 0.000 0.222 163 L C 2.699 179.599 176.870 0.051 0.000 1.123 163 L CA 0.881 55.645 54.840 -0.127 0.000 0.856 163 L CB -1.142 40.814 42.059 -0.173 0.000 0.985 163 L HN 0.376 nan 8.230 nan 0.000 0.456 164 A N 0.058 122.899 122.820 0.035 0.000 1.884 164 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 164 A C 1.707 179.328 177.584 0.062 0.000 1.197 164 A CA 1.668 53.729 52.037 0.040 0.000 0.637 164 A CB -1.203 17.806 19.000 0.015 0.000 0.827 164 A HN 0.396 nan 8.150 nan 0.000 0.450 165 G N -0.503 108.343 108.800 0.077 0.000 2.977 165 G HA2 0.484 4.444 3.960 -0.001 0.000 0.306 165 G HA3 0.484 4.444 3.960 -0.001 0.000 0.306 165 G C -0.427 174.492 174.900 0.033 0.000 0.885 165 G CA -0.139 44.983 45.100 0.036 0.000 1.649 165 G HN 0.532 nan 8.290 nan 0.000 0.514 166 H N 2.127 121.164 119.070 -0.055 0.000 3.243 166 H HA 0.090 4.645 4.556 -0.001 0.000 0.330 166 H C -2.046 173.214 175.328 -0.113 0.000 1.269 166 H CA -0.809 55.194 56.048 -0.076 0.000 1.632 166 H CB 2.546 32.257 29.762 -0.085 0.000 1.982 166 H HN 0.256 nan 8.280 nan 0.000 0.536 167 P HA -0.137 nan 4.420 nan 0.000 0.215 167 P C 0.805 178.052 177.300 -0.090 0.000 1.163 167 P CA 1.446 64.526 63.100 -0.033 0.000 0.894 167 P CB 0.333 32.020 31.700 -0.021 0.000 0.791 168 R N -1.173 119.273 120.500 -0.090 0.000 2.694 168 R HA 0.524 4.863 4.340 -0.001 0.000 0.334 168 R C -0.195 175.948 176.300 -0.262 0.000 1.143 168 R CA -0.257 55.766 56.100 -0.129 0.000 1.073 168 R CB 0.577 30.890 30.300 0.023 0.000 1.366 168 R HN 0.084 nan 8.270 nan 0.000 0.577 169 A N 1.164 123.751 122.820 -0.388 0.000 2.330 169 A HA 0.487 4.807 4.320 -0.001 0.000 0.313 169 A C -0.952 176.337 177.584 -0.492 0.000 1.124 169 A CA -0.652 51.197 52.037 -0.314 0.000 0.774 169 A CB 0.699 19.594 19.000 -0.175 0.000 1.198 169 A HN 0.296 nan 8.150 nan 0.000 0.465 170 H N 2.160 121.236 119.070 0.009 0.000 2.589 170 H HA 0.310 4.865 4.556 -0.001 0.000 0.335 170 H C -1.611 173.741 175.328 0.041 0.000 1.019 170 H CA -0.383 55.677 56.048 0.020 0.000 1.213 170 H CB 1.678 31.428 29.762 -0.021 0.000 1.472 170 H HN 0.629 nan 8.280 nan 0.000 0.508 171 F N 4.332 124.293 119.950 0.019 0.000 2.420 171 F HA 0.295 4.822 4.527 -0.001 0.000 0.352 171 F C -0.875 174.919 175.800 -0.010 0.000 1.108 171 F CA -0.900 57.092 58.000 -0.014 0.000 1.162 171 F CB 0.544 39.530 39.000 -0.023 0.000 1.118 171 F HN 0.356 nan 8.300 nan 0.000 0.510 172 L N 6.985 127.757 121.223 -0.752 0.000 2.343 172 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 172 L C -1.178 175.188 176.870 -0.839 0.000 0.996 172 L CA -0.412 54.067 54.840 -0.602 0.000 0.831 172 L CB 1.071 42.910 42.059 -0.366 0.000 1.232 172 L HN 0.562 nan 8.230 nan 0.000 0.413 173 D N 4.269 124.322 120.400 -0.578 0.000 2.393 173 D HA 0.331 4.970 4.640 -0.001 0.000 0.232 173 D C 0.520 176.693 176.300 -0.212 0.000 1.192 173 D CA 0.203 53.998 54.000 -0.341 0.000 0.882 173 D CB 1.744 42.496 40.800 -0.079 0.000 1.038 173 D HN 0.697 nan 8.370 nan 0.000 0.499 174 A N 3.790 126.483 122.820 -0.212 0.000 2.307 174 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 174 A C 0.763 178.312 177.584 -0.058 0.000 1.228 174 A CA -0.310 51.644 52.037 -0.138 0.000 0.857 174 A CB -0.030 18.855 19.000 -0.191 0.000 0.897 174 A HN 0.451 nan 8.150 nan 0.000 0.495 175 D N 1.162 121.536 120.400 -0.043 0.000 2.338 175 D HA 0.192 4.831 4.640 -0.001 0.000 0.255 175 D C -1.250 174.917 176.300 -0.222 0.000 1.237 175 D CA -1.760 52.191 54.000 -0.081 0.000 0.883 175 D CB 1.228 42.051 40.800 0.038 0.000 1.087 175 D HN 0.160 nan 8.370 nan 0.000 0.485 176 P HA 0.159 nan 4.420 nan 0.000 0.241 176 P C 0.343 177.468 177.300 -0.293 0.000 1.191 176 P CA 0.231 63.125 63.100 -0.343 0.000 0.771 176 P CB 0.447 31.914 31.700 -0.389 0.000 0.929 177 G N -0.268 108.325 108.800 -0.345 0.000 2.610 177 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.136 177 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.136 177 G C 0.140 174.965 174.900 -0.126 0.000 1.070 177 G CA -0.484 44.527 45.100 -0.149 0.000 0.812 177 G HN -0.023 nan 8.290 nan 0.000 0.495 178 F N 0.235 120.169 119.950 -0.026 0.000 2.216 178 F HA 0.056 4.582 4.527 -0.001 0.000 0.300 178 F C 1.962 177.576 175.800 -0.310 0.000 1.085 178 F CA 0.934 58.858 58.000 -0.126 0.000 1.326 178 F CB -0.150 38.806 39.000 -0.074 0.000 1.027 178 F HN 0.177 nan 8.300 nan 0.000 0.497 179 V N 2.232 122.144 119.914 -0.003 0.000 2.427 179 V HA 0.028 4.147 4.120 -0.001 0.000 0.268 179 V C 0.342 176.416 176.094 -0.033 0.000 1.046 179 V CA -0.661 61.602 62.300 -0.062 0.000 0.970 179 V CB -0.306 31.530 31.823 0.022 0.000 1.001 179 V HN 0.110 nan 8.190 nan 0.000 0.476 180 H N 2.634 121.757 119.070 0.089 0.000 2.581 180 H HA 0.249 4.805 4.556 -0.001 0.000 0.369 180 H C 1.535 176.898 175.328 0.059 0.000 1.351 180 H CA -0.399 55.691 56.048 0.071 0.000 1.434 180 H CB 0.660 30.468 29.762 0.077 0.000 1.558 180 H HN 0.577 nan 8.280 nan 0.000 0.608 181 S N 0.223 116.041 115.700 0.196 0.000 2.387 181 S HA -0.185 4.285 4.470 -0.001 0.000 0.230 181 S C 1.180 175.843 174.600 0.105 0.000 1.035 181 S CA 1.717 59.985 58.200 0.113 0.000 1.014 181 S CB -0.240 63.006 63.200 0.077 0.000 0.836 181 S HN 0.724 nan 8.310 nan 0.000 0.466 182 D N 0.164 120.640 120.400 0.127 0.000 2.349 182 D HA 0.218 4.857 4.640 -0.001 0.000 0.224 182 D C 1.219 177.591 176.300 0.120 0.000 1.029 182 D CA 0.716 54.782 54.000 0.111 0.000 0.879 182 D CB -0.717 40.151 40.800 0.113 0.000 0.906 182 D HN 0.410 nan 8.370 nan 0.000 0.528 183 G N -0.066 108.805 108.800 0.118 0.000 2.157 183 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 183 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 183 G C 0.431 175.379 174.900 0.081 0.000 0.979 183 G CA 0.533 45.692 45.100 0.098 0.000 0.650 183 G HN 0.824 nan 8.290 nan 0.000 0.529 184 T N -1.151 113.452 114.554 0.082 0.000 2.943 184 T HA 0.766 5.115 4.350 -0.001 0.000 0.284 184 T C 0.208 174.871 174.700 -0.063 0.000 1.015 184 T CA -0.884 61.206 62.100 -0.017 0.000 1.042 184 T CB 2.328 71.201 68.868 0.009 0.000 1.055 184 T HN 0.460 nan 8.240 nan 0.000 0.500 185 I N 2.053 122.569 120.570 -0.091 0.000 2.377 185 I HA 0.333 4.503 4.170 -0.001 0.000 0.293 185 I C 0.596 176.778 176.117 0.108 0.000 0.987 185 I CA -0.865 60.402 61.300 -0.054 0.000 1.185 185 I CB 1.990 39.992 38.000 0.002 0.000 1.341 185 I HN 0.751 nan 8.210 nan 0.000 0.455 186 S N 4.943 120.719 115.700 0.127 0.000 2.545 186 S HA 0.071 4.540 4.470 -0.001 0.000 0.275 186 S C 1.431 176.096 174.600 0.109 0.000 1.299 186 S CA -0.501 57.833 58.200 0.224 0.000 1.048 186 S CB 0.417 63.818 63.200 0.334 0.000 0.938 186 S HN 0.741 nan 8.310 nan 0.000 0.496 187 H N 4.567 123.624 119.070 -0.022 0.000 2.518 187 H HA -0.070 4.485 4.556 -0.001 0.000 0.289 187 H C 0.966 176.165 175.328 -0.215 0.000 1.051 187 H CA 1.533 57.431 56.048 -0.250 0.000 1.280 187 H CB -0.463 29.123 29.762 -0.294 0.000 1.380 187 H HN 0.798 nan 8.280 nan 0.000 0.566 188 H N 0.785 119.596 119.070 -0.432 0.000 2.457 188 H HA -0.059 4.497 4.556 -0.001 0.000 0.294 188 H C 1.169 176.447 175.328 -0.083 0.000 1.064 188 H CA 1.245 57.130 56.048 -0.271 0.000 1.330 188 H CB 0.252 29.903 29.762 -0.185 0.000 1.395 188 H HN 0.513 nan 8.280 nan 0.000 0.541 189 D N 0.012 120.429 120.400 0.029 0.000 2.269 189 D HA 0.069 4.709 4.640 -0.001 0.000 0.220 189 D C 0.518 176.674 176.300 -0.240 0.000 0.962 189 D CA 0.622 54.601 54.000 -0.035 0.000 0.884 189 D CB 0.576 41.384 40.800 0.013 0.000 1.023 189 D HN 0.216 nan 8.370 nan 0.000 0.484 190 M N 1.123 120.551 119.600 -0.285 0.000 2.035 190 M HA 0.166 4.646 4.480 -0.001 0.000 0.286 190 M C -0.014 176.029 176.300 -0.429 0.000 0.907 190 M CA -0.718 54.336 55.300 -0.411 0.000 0.935 190 M CB 2.014 34.337 32.600 -0.461 0.000 1.557 190 M HN -0.044 nan 8.290 nan 0.000 0.426 191 Y N 1.082 121.239 120.300 -0.239 0.000 2.256 191 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 191 Y C 1.064 176.721 175.900 -0.406 0.000 1.155 191 Y CA 1.697 59.661 58.100 -0.226 0.000 1.203 191 Y CB -0.605 37.797 38.460 -0.096 0.000 0.980 191 Y HN 0.655 nan 8.280 nan 0.000 0.530 192 D N -2.834 117.144 120.400 -0.702 0.000 2.571 192 D HA -0.002 4.638 4.640 -0.001 0.000 0.239 192 D C -0.374 175.615 176.300 -0.518 0.000 1.267 192 D CA -0.836 52.842 54.000 -0.537 0.000 0.823 192 D CB -1.115 39.575 40.800 -0.183 0.000 1.056 192 D HN 0.423 nan 8.370 nan 0.000 0.494 193 Y N -0.922 119.239 120.300 -0.233 0.000 4.490 193 Y HA -0.257 4.293 4.550 -0.001 0.000 0.233 193 Y C 0.736 176.467 175.900 -0.281 0.000 1.101 193 Y CA 0.762 58.728 58.100 -0.224 0.000 2.010 193 Y CB -1.949 36.418 38.460 -0.155 0.000 1.622 193 Y HN 0.364 nan 8.280 nan 0.000 0.675 194 L N -1.794 119.210 121.223 -0.364 0.000 2.186 194 L HA 0.403 4.743 4.340 -0.001 0.000 0.182 194 L C 0.486 176.962 176.870 -0.657 0.000 1.190 194 L CA 0.541 55.096 54.840 -0.475 0.000 1.051 194 L CB 0.218 41.959 42.059 -0.530 0.000 2.162 194 L HN 0.120 nan 8.230 nan 0.000 0.494 195 H N 1.268 120.028 119.070 -0.517 0.000 2.582 195 H HA 0.560 5.116 4.556 -0.001 0.000 0.345 195 H C -0.602 174.358 175.328 -0.613 0.000 1.104 195 H CA -0.304 55.424 56.048 -0.533 0.000 1.390 195 H CB 0.660 30.120 29.762 -0.504 0.000 1.461 195 H HN 0.126 nan 8.280 nan 0.000 0.551 196 L N 2.495 123.489 121.223 -0.381 0.000 2.349 196 L HA 0.179 4.518 4.340 -0.001 0.000 0.275 196 L C 0.682 177.517 176.870 -0.059 0.000 1.115 196 L CA -0.564 54.006 54.840 -0.450 0.000 0.820 196 L CB 0.852 42.330 42.059 -0.968 0.000 1.135 196 L HN 0.748 nan 8.230 nan 0.000 0.445 197 S N 2.783 118.516 115.700 0.055 0.000 2.634 197 S HA 0.199 4.668 4.470 -0.001 0.000 0.261 197 S C 1.205 175.955 174.600 0.249 0.000 1.271 197 S CA -0.601 57.733 58.200 0.223 0.000 0.985 197 S CB 1.007 64.306 63.200 0.165 0.000 0.968 197 S HN 0.636 nan 8.310 nan 0.000 0.568 198 R N -0.282 120.367 120.500 0.247 0.000 2.103 198 R HA -0.110 4.229 4.340 -0.001 0.000 0.242 198 R C 2.078 178.515 176.300 0.228 0.000 1.142 198 R CA 1.733 57.984 56.100 0.253 0.000 0.960 198 R CB -1.615 28.779 30.300 0.156 0.000 0.858 198 R HN 0.745 nan 8.270 nan 0.000 0.439 199 L N 0.282 121.608 121.223 0.171 0.000 2.083 199 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 199 L C 2.159 179.153 176.870 0.207 0.000 1.083 199 L CA 2.348 57.285 54.840 0.161 0.000 0.752 199 L CB -1.063 41.074 42.059 0.129 0.000 0.899 199 L HN 0.272 nan 8.230 nan 0.000 0.433 200 G N -2.060 106.844 108.800 0.173 0.000 2.403 200 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.216 200 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.216 200 G C 1.338 176.392 174.900 0.258 0.000 1.154 200 G CA 0.718 45.920 45.100 0.170 0.000 0.784 200 G HN 0.437 nan 8.290 nan 0.000 0.538 201 Y N 1.736 122.178 120.300 0.237 0.000 2.293 201 Y HA -0.065 4.484 4.550 -0.001 0.000 0.291 201 Y C 3.231 179.273 175.900 0.237 0.000 1.137 201 Y CA 1.343 59.600 58.100 0.262 0.000 1.202 201 Y CB -0.642 37.959 38.460 0.236 0.000 0.990 201 Y HN 0.133 nan 8.280 nan 0.000 0.537 202 T N 1.554 116.314 114.554 0.342 0.000 2.570 202 T HA -0.192 4.157 4.350 -0.001 0.000 0.266 202 T C -0.281 174.531 174.700 0.186 0.000 1.071 202 T CA 2.234 64.464 62.100 0.218 0.000 1.172 202 T CB -1.509 67.448 68.868 0.149 0.000 0.864 202 T HN 0.279 nan 8.240 nan 0.000 0.421 203 P HA 0.049 nan 4.420 nan 0.000 0.221 203 P C 1.636 179.011 177.300 0.126 0.000 1.150 203 P CA 0.698 63.861 63.100 0.104 0.000 0.800 203 P CB -0.240 31.482 31.700 0.036 0.000 0.787 204 V N 0.564 120.614 119.914 0.226 0.000 2.261 204 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 204 V C 2.895 179.132 176.094 0.239 0.000 1.047 204 V CA 2.189 64.628 62.300 0.232 0.000 1.015 204 V CB -1.572 30.479 31.823 0.379 0.000 0.642 204 V HN 0.166 nan 8.190 nan 0.000 0.446 205 C N -0.617 118.895 119.300 0.354 0.000 2.435 205 C HA -0.087 4.372 4.460 -0.001 0.000 0.279 205 C C 2.900 178.074 174.990 0.307 0.000 1.321 205 C CA 0.873 60.160 59.018 0.448 0.000 1.752 205 C CB -1.108 26.923 27.740 0.484 0.000 1.959 205 C HN 0.517 nan 8.230 nan 0.000 0.500 206 R N 1.407 122.007 120.500 0.166 0.000 2.070 206 R HA -0.096 4.243 4.340 -0.001 0.000 0.233 206 R C 2.314 178.680 176.300 0.110 0.000 1.137 206 R CA 1.880 58.035 56.100 0.092 0.000 0.945 206 R CB -0.549 29.784 30.300 0.055 0.000 0.845 206 R HN 0.474 nan 8.270 nan 0.000 0.430 207 A N 0.495 123.366 122.820 0.084 0.000 1.883 207 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 207 A C 2.026 179.634 177.584 0.040 0.000 1.186 207 A CA 1.550 53.606 52.037 0.033 0.000 0.624 207 A CB -0.775 18.218 19.000 -0.012 0.000 0.822 207 A HN 0.356 nan 8.150 nan 0.000 0.444 208 L N -0.813 120.469 121.223 0.099 0.000 2.017 208 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 208 L C 2.346 179.338 176.870 0.204 0.000 1.073 208 L CA 2.911 57.820 54.840 0.114 0.000 0.745 208 L CB -1.030 41.131 42.059 0.170 0.000 0.894 208 L HN 0.630 nan 8.230 nan 0.000 0.432 209 H N -1.117 118.084 119.070 0.218 0.000 2.352 209 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 209 H C 2.222 177.553 175.328 0.005 0.000 1.097 209 H CA 2.009 58.118 56.048 0.101 0.000 1.311 209 H CB -0.069 29.600 29.762 -0.155 0.000 1.377 209 H HN 0.421 nan 8.280 nan 0.000 0.504 210 S N 0.029 115.727 115.700 -0.003 0.000 2.348 210 S HA -0.148 4.322 4.470 -0.001 0.000 0.221 210 S C 2.126 176.653 174.600 -0.121 0.000 1.033 210 S CA 1.173 59.327 58.200 -0.077 0.000 1.010 210 S CB -0.551 62.636 63.200 -0.023 0.000 0.891 210 S HN 0.395 nan 8.310 nan 0.000 0.442 211 L N 1.642 122.808 121.223 -0.094 0.000 2.012 211 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 211 L C 1.962 178.735 176.870 -0.162 0.000 1.073 211 L CA 1.619 56.380 54.840 -0.132 0.000 0.748 211 L CB -0.796 41.183 42.059 -0.133 0.000 0.891 211 L HN 0.172 nan 8.230 nan 0.000 0.431 212 L N -0.868 120.271 121.223 -0.139 0.000 2.042 212 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 212 L C 2.477 179.244 176.870 -0.173 0.000 1.076 212 L CA 1.471 56.227 54.840 -0.139 0.000 0.749 212 L CB -1.262 40.763 42.059 -0.057 0.000 0.893 212 L HN 0.287 nan 8.230 nan 0.000 0.432 213 L N -0.838 120.237 121.223 -0.247 0.000 2.093 213 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 213 L C 2.682 179.462 176.870 -0.150 0.000 1.085 213 L CA 1.362 56.064 54.840 -0.230 0.000 0.755 213 L CB -0.833 41.042 42.059 -0.307 0.000 0.904 213 L HN 0.376 nan 8.230 nan 0.000 0.435 214 R N -0.118 120.296 120.500 -0.143 0.000 2.096 214 R HA -0.192 4.148 4.340 -0.001 0.000 0.229 214 R C 2.243 178.473 176.300 -0.117 0.000 1.134 214 R CA 1.257 57.286 56.100 -0.118 0.000 0.917 214 R CB -0.886 29.339 30.300 -0.125 0.000 0.832 214 R HN 0.285 nan 8.270 nan 0.000 0.430 215 L N 0.996 122.126 121.223 -0.155 0.000 2.051 215 L HA -0.195 4.145 4.340 -0.001 0.000 0.214 215 L C 1.433 178.251 176.870 -0.087 0.000 1.076 215 L CA 0.709 55.461 54.840 -0.146 0.000 0.758 215 L CB -0.684 41.250 42.059 -0.207 0.000 0.890 215 L HN 0.100 nan 8.230 nan 0.000 0.433 216 L N 0.000 121.172 121.223 -0.085 0.000 2.949 216 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 216 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 216 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502