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 1a8m_1_C DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNDRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLDFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.300 176.300 -0.000 0.000 0.893 6 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 7 T N 1.214 115.768 114.554 0.000 0.000 3.254 7 T HA 0.437 4.787 4.350 0.000 0.000 0.385 7 T C -1.044 173.656 174.700 0.000 0.000 1.528 7 T CA -1.114 60.986 62.100 0.001 0.000 1.212 7 T CB 0.932 69.802 68.868 0.003 0.000 1.145 7 T HN 0.261 nan 8.240 nan 0.000 0.631 8 P HA 0.410 nan 4.420 nan 0.000 0.277 8 P C -0.292 177.006 177.300 -0.002 0.000 1.271 8 P CA -0.353 62.745 63.100 -0.003 0.000 0.795 8 P CB 0.459 32.156 31.700 -0.004 0.000 1.101 9 S N 0.203 115.900 115.700 -0.004 0.000 3.314 9 S HA -0.096 4.374 4.470 0.000 0.000 0.833 9 S C 0.486 175.085 174.600 -0.001 0.000 1.013 9 S CA 0.696 58.894 58.200 -0.004 0.000 1.246 9 S CB -0.829 62.368 63.200 -0.005 0.000 1.104 9 S HN 0.776 nan 8.310 nan 0.000 0.378 10 D N 3.570 123.969 120.400 -0.003 0.000 2.261 10 D HA 0.435 5.075 4.640 0.000 0.000 0.289 10 D C -0.347 175.953 176.300 -0.001 0.000 1.162 10 D CA -0.219 53.781 54.000 -0.000 0.000 1.089 10 D CB 0.017 40.816 40.800 -0.002 0.000 1.162 10 D HN 0.703 nan 8.370 nan 0.000 0.521 11 K N -1.311 119.086 120.400 -0.004 0.000 6.556 11 K HA -0.070 4.250 4.320 0.000 0.000 0.677 11 K C -2.766 173.848 176.600 0.023 0.000 2.523 11 K CA -0.033 56.247 56.287 -0.012 0.000 1.914 11 K CB -1.151 31.327 32.500 -0.036 0.000 2.518 11 K HN 0.260 nan 8.250 nan 0.000 0.185 12 P HA 0.056 nan 4.420 nan 0.000 0.263 12 P C -0.972 176.403 177.300 0.126 0.000 1.175 12 P CA -0.197 62.979 63.100 0.127 0.000 0.761 12 P CB 0.757 32.627 31.700 0.283 0.000 0.794 13 V N 2.455 122.413 119.914 0.073 0.000 2.891 13 V HA 0.813 4.933 4.120 0.000 0.000 0.304 13 V C -1.759 174.338 176.094 0.005 0.000 1.171 13 V CA -0.495 61.838 62.300 0.055 0.000 0.943 13 V CB 1.883 33.736 31.823 0.051 0.000 1.037 13 V HN 0.653 nan 8.190 nan 0.000 0.427 14 A N 4.172 126.976 122.820 -0.027 0.000 2.540 14 A HA 0.795 5.116 4.320 0.000 0.000 0.297 14 A C -1.640 175.894 177.584 -0.084 0.000 1.056 14 A CA -0.231 51.752 52.037 -0.091 0.000 0.700 14 A CB 1.506 20.378 19.000 -0.215 0.000 1.280 14 A HN 1.817 nan 8.150 nan 0.000 0.398 15 H N 1.099 120.103 119.070 -0.110 0.000 2.974 15 H HA 0.536 5.092 4.556 0.000 0.000 0.285 15 H C -1.062 174.244 175.328 -0.037 0.000 1.227 15 H CA -0.315 55.703 56.048 -0.049 0.000 1.569 15 H CB 0.990 30.806 29.762 0.091 0.000 1.648 15 H HN 0.953 nan 8.280 nan 0.000 0.521 16 V N 2.865 122.505 119.914 -0.456 0.000 2.472 16 V HA 0.684 4.804 4.120 0.000 0.000 0.290 16 V C -0.235 175.821 176.094 -0.064 0.000 1.037 16 V CA -0.757 61.402 62.300 -0.234 0.000 0.908 16 V CB 1.254 32.965 31.823 -0.187 0.000 0.985 16 V HN 0.412 nan 8.190 nan 0.000 0.454 17 V N 3.429 123.453 119.914 0.182 0.000 2.837 17 V HA 0.804 4.924 4.120 0.000 0.000 0.310 17 V C 0.853 177.260 176.094 0.522 0.000 1.059 17 V CA -0.000 62.524 62.300 0.374 0.000 1.004 17 V CB 1.556 33.532 31.823 0.255 0.000 1.045 17 V HN 1.320 nan 8.190 nan 0.000 0.465 18 A N 2.121 125.182 122.820 0.400 0.000 2.310 18 A HA 0.487 4.807 4.320 0.000 0.000 0.299 18 A C 0.111 177.695 177.584 -0.000 0.000 1.147 18 A CA -0.508 51.551 52.037 0.037 0.000 0.818 18 A CB -0.067 18.688 19.000 -0.407 0.000 1.096 18 A HN 0.955 nan 8.150 nan 0.000 0.495 19 N N 3.174 121.836 118.700 -0.062 0.000 2.438 19 N HA 0.170 4.910 4.740 0.000 0.000 0.267 19 N C -1.088 174.320 175.510 -0.171 0.000 1.222 19 N CA -1.046 51.954 53.050 -0.082 0.000 0.930 19 N CB 0.924 39.363 38.487 -0.079 0.000 1.083 19 N HN 0.408 nan 8.380 nan 0.000 0.476 20 P HA -0.230 nan 4.420 nan 0.000 0.199 20 P C -0.151 176.700 177.300 -0.748 0.000 1.118 20 P CA 0.954 63.787 63.100 -0.445 0.000 0.913 20 P CB -0.100 31.433 31.700 -0.278 0.000 0.738 21 Q N 0.774 120.265 119.800 -0.516 0.000 2.493 21 Q HA 0.217 4.557 4.340 0.000 0.000 0.252 21 Q C -0.685 175.140 176.000 -0.293 0.000 1.343 21 Q CA -0.036 55.510 55.803 -0.428 0.000 0.894 21 Q CB -1.200 27.401 28.738 -0.229 0.000 1.600 21 Q HN 0.302 nan 8.270 nan 0.000 0.533 22 A N 4.302 126.931 122.820 -0.319 0.000 3.306 22 A HA 0.067 4.387 4.320 0.000 0.000 0.236 22 A C -0.467 177.132 177.584 0.025 0.000 1.182 22 A CA -0.582 51.381 52.037 -0.123 0.000 1.024 22 A CB 0.292 19.221 19.000 -0.120 0.000 1.384 22 A HN 0.756 nan 8.150 nan 0.000 0.751 23 E N 1.192 121.450 120.200 0.097 0.000 3.288 23 E HA 0.090 4.440 4.350 0.000 0.000 0.237 23 E C 1.202 177.906 176.600 0.172 0.000 0.958 23 E CA 1.284 57.841 56.400 0.262 0.000 0.947 23 E CB -0.045 29.742 29.700 0.145 0.000 0.896 23 E HN 1.813 nan 8.360 nan 0.000 0.566 24 G N 4.063 112.985 108.800 0.203 0.000 2.395 24 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 24 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 24 G C 0.321 175.236 174.900 0.025 0.000 0.953 24 G CA 0.981 46.111 45.100 0.051 0.000 1.207 24 G HN 0.711 nan 8.290 nan 0.000 0.503 25 Q N -1.228 118.585 119.800 0.022 0.000 2.330 25 Q HA 0.395 4.735 4.340 0.000 0.000 0.254 25 Q C 1.002 176.950 176.000 -0.085 0.000 0.777 25 Q CA 0.217 56.006 55.803 -0.024 0.000 0.972 25 Q CB 0.400 29.125 28.738 -0.022 0.000 1.236 25 Q HN 1.405 nan 8.270 nan 0.000 0.508 26 L N 2.320 123.464 121.223 -0.133 0.000 3.425 26 L HA -0.191 4.149 4.340 0.000 0.000 0.686 26 L C -1.434 175.169 176.870 -0.444 0.000 1.147 26 L CA 1.158 55.800 54.840 -0.330 0.000 1.187 26 L CB -0.625 41.225 42.059 -0.347 0.000 1.670 26 L HN 0.475 nan 8.230 nan 0.000 0.874 27 Q N 3.413 122.996 119.800 -0.363 0.000 2.368 27 Q HA 0.327 4.667 4.340 0.000 0.000 0.263 27 Q C -0.363 175.485 176.000 -0.254 0.000 1.009 27 Q CA -0.797 54.853 55.803 -0.256 0.000 0.818 27 Q CB 0.511 29.186 28.738 -0.105 0.000 1.239 27 Q HN 0.553 nan 8.270 nan 0.000 0.464 28 W N 3.529 124.861 121.300 0.053 0.000 2.089 28 W HA 0.340 5.000 4.660 -0.000 0.000 0.355 28 W C 0.066 176.597 176.519 0.021 0.000 1.305 28 W CA -0.220 57.155 57.345 0.051 0.000 1.281 28 W CB 0.478 29.982 29.460 0.074 0.000 1.183 28 W HN 0.463 nan 8.180 nan 0.000 0.604 29 L N 1.462 122.853 121.223 0.281 0.000 2.479 29 L HA 0.384 4.724 4.340 0.000 0.000 0.255 29 L C -0.653 176.287 176.870 0.116 0.000 1.026 29 L CA -1.241 53.686 54.840 0.146 0.000 0.842 29 L CB 2.101 44.213 42.059 0.088 0.000 1.444 29 L HN 0.581 nan 8.230 nan 0.000 0.409 30 N N -1.007 117.737 118.700 0.072 0.000 2.381 30 N HA 0.502 5.242 4.740 0.000 0.000 0.294 30 N C -0.637 174.900 175.510 0.045 0.000 1.216 30 N CA -0.540 52.541 53.050 0.052 0.000 0.803 30 N CB 2.260 40.766 38.487 0.032 0.000 1.372 30 N HN 0.691 nan 8.380 nan 0.000 0.500 31 D N -1.696 118.729 120.400 0.042 0.000 2.074 31 D HA -0.155 4.485 4.640 0.000 0.000 0.214 31 D C 0.007 176.332 176.300 0.041 0.000 1.279 31 D CA 0.951 54.972 54.000 0.035 0.000 1.539 31 D CB -0.658 40.158 40.800 0.026 0.000 1.415 31 D HN 0.621 nan 8.370 nan 0.000 0.630 32 R N 1.627 122.158 120.500 0.052 0.000 2.980 32 R HA 0.330 4.671 4.340 0.000 0.000 0.285 32 R C 1.677 178.018 176.300 0.069 0.000 1.072 32 R CA 0.669 56.804 56.100 0.058 0.000 1.203 32 R CB -0.105 30.237 30.300 0.071 0.000 1.163 32 R HN 0.296 nan 8.270 nan 0.000 0.545 33 A N 1.213 124.075 122.820 0.070 0.000 4.604 33 A HA -0.332 3.988 4.320 0.000 0.000 0.412 33 A C 0.791 178.411 177.584 0.061 0.000 1.446 33 A CA 2.229 54.309 52.037 0.070 0.000 1.127 33 A CB -0.828 18.232 19.000 0.100 0.000 1.359 33 A HN 0.790 nan 8.150 nan 0.000 0.479 34 N N -0.291 118.456 118.700 0.077 0.000 2.723 34 N HA 0.522 5.262 4.740 0.000 0.000 0.290 34 N C -0.701 174.881 175.510 0.121 0.000 1.882 34 N CA 0.674 53.758 53.050 0.057 0.000 0.851 34 N CB 0.357 38.849 38.487 0.008 0.000 1.234 34 N HN 0.929 nan 8.380 nan 0.000 0.491 35 A N 2.040 124.942 122.820 0.137 0.000 2.331 35 A HA 0.649 4.969 4.320 0.000 0.000 0.283 35 A C -0.527 177.122 177.584 0.109 0.000 1.142 35 A CA -0.241 51.899 52.037 0.172 0.000 0.812 35 A CB 0.511 19.582 19.000 0.118 0.000 1.074 35 A HN 0.371 nan 8.150 nan 0.000 0.497 36 L N 1.786 123.076 121.223 0.112 0.000 2.333 36 L HA 0.749 5.089 4.340 0.000 0.000 0.263 36 L C -0.593 176.286 176.870 0.016 0.000 1.014 36 L CA -0.543 54.333 54.840 0.060 0.000 0.820 36 L CB 1.178 43.276 42.059 0.065 0.000 1.352 36 L HN 0.701 nan 8.230 nan 0.000 0.421 37 L N 1.226 122.451 121.223 0.002 0.000 2.795 37 L HA 0.727 5.067 4.340 0.000 0.000 0.260 37 L C -0.873 175.993 176.870 -0.005 0.000 0.935 37 L CA -0.118 54.708 54.840 -0.022 0.000 0.985 37 L CB 1.958 43.998 42.059 -0.032 0.000 1.433 37 L HN 0.860 nan 8.230 nan 0.000 0.447 38 A N 2.491 125.310 122.820 -0.003 0.000 2.599 38 A HA 0.647 4.967 4.320 0.000 0.000 0.294 38 A C -0.182 177.408 177.584 0.010 0.000 1.055 38 A CA -0.304 51.736 52.037 0.005 0.000 0.683 38 A CB 1.295 20.301 19.000 0.010 0.000 1.278 38 A HN 0.840 nan 8.150 nan 0.000 0.412 39 N N -0.025 118.680 118.700 0.010 0.000 2.829 39 N HA -0.189 4.551 4.740 0.000 0.000 0.250 39 N C 0.762 176.283 175.510 0.018 0.000 1.090 39 N CA 1.435 54.494 53.050 0.015 0.000 0.781 39 N CB -0.940 37.561 38.487 0.022 0.000 1.124 39 N HN 2.506 nan 8.380 nan 0.000 0.559 40 G N -0.620 108.184 108.800 0.006 0.000 2.204 40 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 40 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 40 G C -0.072 174.820 174.900 -0.013 0.000 1.062 40 G CA 0.116 45.216 45.100 -0.000 0.000 0.798 40 G HN 0.369 nan 8.290 nan 0.000 0.496 41 V N 0.894 120.791 119.914 -0.029 0.000 2.412 41 V HA 0.284 4.404 4.120 0.000 0.000 0.270 41 V C 0.848 176.894 176.094 -0.081 0.000 1.169 41 V CA -0.629 61.631 62.300 -0.067 0.000 1.319 41 V CB 0.197 31.969 31.823 -0.084 0.000 1.467 41 V HN 0.504 nan 8.190 nan 0.000 0.535 42 E N 1.437 121.602 120.200 -0.059 0.000 2.492 42 E HA 0.051 4.401 4.350 0.000 0.000 0.266 42 E C -0.210 176.347 176.600 -0.071 0.000 1.047 42 E CA 0.246 56.616 56.400 -0.050 0.000 0.968 42 E CB 0.516 30.196 29.700 -0.034 0.000 0.960 42 E HN 0.394 nan 8.360 nan 0.000 0.452 43 L N 3.050 124.241 121.223 -0.054 0.000 2.335 43 L HA 0.296 4.636 4.340 0.000 0.000 0.268 43 L C -1.165 175.699 176.870 -0.009 0.000 1.037 43 L CA -0.316 54.493 54.840 -0.052 0.000 0.895 43 L CB 0.244 42.279 42.059 -0.040 0.000 1.266 43 L HN 0.271 nan 8.230 nan 0.000 0.439 44 R N 2.783 123.277 120.500 -0.009 0.000 2.460 44 R HA 0.325 4.665 4.340 0.000 0.000 0.303 44 R C -0.192 176.125 176.300 0.029 0.000 0.968 44 R CA -0.651 55.454 56.100 0.008 0.000 0.889 44 R CB 0.991 31.289 30.300 -0.003 0.000 1.123 44 R HN 0.622 nan 8.270 nan 0.000 0.455 45 D N 1.115 121.536 120.400 0.036 0.000 2.751 45 D HA -0.236 4.404 4.640 0.000 0.000 0.233 45 D C -0.255 176.091 176.300 0.077 0.000 1.149 45 D CA 1.298 55.325 54.000 0.045 0.000 0.682 45 D CB -0.930 39.890 40.800 0.033 0.000 1.068 45 D HN 0.872 nan 8.370 nan 0.000 0.429 46 N N -1.204 117.560 118.700 0.108 0.000 2.829 46 N HA -0.235 4.505 4.740 0.000 0.000 0.250 46 N C -1.074 174.585 175.510 0.247 0.000 1.090 46 N CA 1.589 54.759 53.050 0.200 0.000 0.781 46 N CB -0.464 38.124 38.487 0.170 0.000 1.124 46 N HN 0.626 nan 8.380 nan 0.000 0.559 47 Q N -0.418 119.462 119.800 0.134 0.000 2.359 47 Q HA 0.505 4.845 4.340 0.000 0.000 0.274 47 Q C -1.109 174.875 176.000 -0.027 0.000 1.074 47 Q CA -0.946 54.913 55.803 0.093 0.000 0.810 47 Q CB 1.618 30.396 28.738 0.066 0.000 1.342 47 Q HN 0.055 nan 8.270 nan 0.000 0.427 48 L N 1.948 123.087 121.223 -0.140 0.000 2.380 48 L HA 0.315 4.655 4.340 0.000 0.000 0.273 48 L C -0.763 176.005 176.870 -0.170 0.000 1.138 48 L CA 0.077 54.761 54.840 -0.259 0.000 0.832 48 L CB 1.356 43.102 42.059 -0.522 0.000 1.124 48 L HN 0.438 nan 8.230 nan 0.000 0.454 49 V N 4.936 124.762 119.914 -0.147 0.000 2.417 49 V HA 0.380 4.500 4.120 0.000 0.000 0.291 49 V C -0.076 175.925 176.094 -0.155 0.000 1.024 49 V CA -0.863 61.366 62.300 -0.119 0.000 0.861 49 V CB 2.004 33.783 31.823 -0.073 0.000 0.985 49 V HN 0.523 nan 8.190 nan 0.000 0.436 50 V N 8.099 127.896 119.914 -0.194 0.000 2.607 50 V HA 0.641 4.761 4.120 0.000 0.000 0.289 50 V C -2.231 173.793 176.094 -0.117 0.000 1.053 50 V CA -1.651 60.496 62.300 -0.254 0.000 0.996 50 V CB 2.029 33.559 31.823 -0.489 0.000 0.995 50 V HN 0.847 nan 8.190 nan 0.000 0.476 51 P HA 0.412 nan 4.420 nan 0.000 0.280 51 P C -0.928 176.426 177.300 0.090 0.000 1.477 51 P CA 0.013 63.125 63.100 0.020 0.000 1.057 51 P CB 0.958 32.670 31.700 0.020 0.000 1.181 52 S N 1.728 117.473 115.700 0.074 0.000 3.037 52 S HA -0.093 4.377 4.470 0.000 0.000 0.855 52 S C -0.000 174.701 174.600 0.169 0.000 0.983 52 S CA -0.522 57.734 58.200 0.093 0.000 1.331 52 S CB -1.593 61.651 63.200 0.074 0.000 0.947 52 S HN 0.660 nan 8.310 nan 0.000 0.240 53 E N 2.612 122.884 120.200 0.120 0.000 2.451 53 E HA 0.575 4.925 4.350 0.000 0.000 0.256 53 E C 0.856 177.555 176.600 0.165 0.000 1.294 53 E CA -0.657 55.834 56.400 0.151 0.000 1.005 53 E CB 0.094 29.838 29.700 0.075 0.000 0.990 53 E HN 2.168 nan 8.360 nan 0.000 0.505 54 G N -0.690 108.198 108.800 0.146 0.000 2.368 54 G HA2 0.175 4.135 3.960 0.000 0.000 0.302 54 G HA3 0.175 4.135 3.960 0.000 0.000 0.302 54 G C -1.604 173.320 174.900 0.040 0.000 1.329 54 G CA -0.960 44.136 45.100 -0.007 0.000 0.935 54 G HN 0.301 nan 8.290 nan 0.000 0.590 55 L N 1.178 122.356 121.223 -0.075 0.000 2.270 55 L HA 0.436 4.776 4.340 0.000 0.000 0.286 55 L C -0.649 176.181 176.870 -0.067 0.000 1.059 55 L CA -0.454 54.387 54.840 0.001 0.000 0.839 55 L CB -0.145 41.897 42.059 -0.027 0.000 1.221 55 L HN 0.504 nan 8.230 nan 0.000 0.431 56 Y N 2.889 123.226 120.300 0.063 0.000 2.326 56 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 56 Y C 0.561 176.509 175.900 0.081 0.000 1.023 56 Y CA -0.392 57.745 58.100 0.063 0.000 1.143 56 Y CB 1.806 40.303 38.460 0.061 0.000 1.183 56 Y HN 0.351 nan 8.280 nan 0.000 0.485 57 L N 6.144 127.489 121.223 0.203 0.000 2.418 57 L HA 0.288 4.629 4.340 0.000 0.000 0.274 57 L C -0.880 176.142 176.870 0.252 0.000 1.135 57 L CA 0.174 55.130 54.840 0.193 0.000 0.870 57 L CB -0.021 42.157 42.059 0.198 0.000 1.154 57 L HN 0.639 nan 8.230 nan 0.000 0.462 58 I N 6.584 127.311 120.570 0.262 0.000 2.389 58 I HA 0.325 4.496 4.170 0.000 0.000 0.288 58 I C -0.831 175.440 176.117 0.258 0.000 0.999 58 I CA -0.631 60.807 61.300 0.230 0.000 1.129 58 I CB 1.369 39.566 38.000 0.329 0.000 1.288 58 I HN 0.467 nan 8.210 nan 0.000 0.444 59 Y N 3.758 124.168 120.300 0.184 0.000 2.615 59 Y HA 0.867 5.417 4.550 0.000 0.000 0.341 59 Y C -0.633 175.324 175.900 0.095 0.000 1.089 59 Y CA -1.432 56.706 58.100 0.064 0.000 1.049 59 Y CB 1.838 40.379 38.460 0.135 0.000 1.296 59 Y HN 0.472 nan 8.280 nan 0.000 0.470 60 S N 1.290 117.065 115.700 0.125 0.000 2.580 60 S HA 0.377 4.847 4.470 0.000 0.000 0.281 60 S C -2.317 172.228 174.600 -0.092 0.000 1.129 60 S CA -0.690 57.569 58.200 0.098 0.000 0.862 60 S CB 1.731 64.897 63.200 -0.055 0.000 1.090 60 S HN 1.045 nan 8.310 nan 0.000 0.451 61 Q N 2.296 121.926 119.800 -0.284 0.000 2.389 61 Q HA 0.747 5.087 4.340 0.000 0.000 0.277 61 Q C -1.445 174.303 176.000 -0.422 0.000 1.082 61 Q CA -0.814 54.751 55.803 -0.398 0.000 0.810 61 Q CB 2.091 30.446 28.738 -0.639 0.000 1.374 61 Q HN 0.857 nan 8.270 nan 0.000 0.422 62 V N 0.296 119.919 119.914 -0.484 0.000 3.040 62 V HA 0.789 4.909 4.120 0.000 0.000 0.312 62 V C -1.488 174.352 176.094 -0.423 0.000 1.115 62 V CA -1.033 60.916 62.300 -0.585 0.000 0.998 62 V CB 2.027 33.229 31.823 -1.036 0.000 1.042 62 V HN 0.693 nan 8.190 nan 0.000 0.433 63 L N 2.388 123.354 121.223 -0.428 0.000 2.446 63 L HA 0.723 5.063 4.340 0.000 0.000 0.268 63 L C -1.371 175.357 176.870 -0.235 0.000 0.975 63 L CA -0.159 54.570 54.840 -0.186 0.000 0.848 63 L CB 1.320 43.368 42.059 -0.018 0.000 1.225 63 L HN 0.630 nan 8.230 nan 0.000 0.410 64 F N 4.060 124.009 119.950 -0.002 0.000 2.404 64 F HA 0.540 5.067 4.527 0.000 0.000 0.345 64 F C 0.432 176.056 175.800 -0.293 0.000 1.110 64 F CA -0.271 57.695 58.000 -0.056 0.000 1.130 64 F CB 1.211 40.272 39.000 0.102 0.000 1.129 64 F HN 0.358 nan 8.300 nan 0.000 0.500 65 K N 1.926 122.096 120.400 -0.384 0.000 2.324 65 K HA 0.799 5.119 4.320 0.000 0.000 0.253 65 K C -0.763 175.103 176.600 -1.223 0.000 0.932 65 K CA -0.689 55.062 56.287 -0.893 0.000 0.799 65 K CB 1.862 33.910 32.500 -0.753 0.000 1.154 65 K HN 0.850 nan 8.250 nan 0.000 0.425 66 G N 2.745 110.368 108.800 -1.963 0.000 2.719 66 G HA2 0.273 4.233 3.960 0.000 0.000 0.298 66 G HA3 0.273 4.233 3.960 0.000 0.000 0.298 66 G C -1.634 172.610 174.900 -1.094 0.000 1.433 66 G CA -0.653 43.353 45.100 -1.824 0.000 1.034 66 G HN 0.502 nan 8.290 nan 0.000 0.517 67 Q N 0.990 120.548 119.800 -0.403 0.000 2.566 67 Q HA 0.578 4.918 4.340 0.000 0.000 0.221 67 Q C 0.584 176.600 176.000 0.028 0.000 1.195 67 Q CA 0.218 55.923 55.803 -0.164 0.000 0.967 67 Q CB 1.056 29.731 28.738 -0.106 0.000 1.337 67 Q HN 1.557 nan 8.270 nan 0.000 0.553 68 G N 0.711 109.593 108.800 0.136 0.000 3.019 68 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 68 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 68 G C -0.392 174.690 174.900 0.303 0.000 1.056 68 G CA -1.072 44.147 45.100 0.198 0.000 0.774 68 G HN 0.645 nan 8.290 nan 0.000 0.583 69 c N 4.912 123.643 118.600 0.218 0.000 2.514 69 c HA 0.628 5.198 4.570 0.000 0.000 0.392 69 c C -0.887 173.262 174.090 0.097 0.000 1.294 69 c CA -0.630 55.776 56.329 0.129 0.000 1.957 69 c CB 0.638 43.121 42.510 -0.046 0.000 2.541 69 c HN 0.737 nan 8.230 nan 0.000 0.569 70 P HA 0.235 nan 4.420 nan 0.000 0.279 70 P C -0.370 176.956 177.300 0.043 0.000 1.276 70 P CA -0.300 62.853 63.100 0.089 0.000 0.801 70 P CB 0.485 32.261 31.700 0.126 0.000 1.127 71 S N -2.242 113.478 115.700 0.034 0.000 2.577 71 S HA 0.241 4.711 4.470 0.000 0.000 0.239 71 S C 0.032 174.645 174.600 0.020 0.000 1.236 71 S CA -0.235 57.972 58.200 0.013 0.000 1.233 71 S CB -1.168 62.036 63.200 0.006 0.000 0.908 71 S HN 0.360 nan 8.310 nan 0.000 0.493 72 T N 0.506 115.085 114.554 0.042 0.000 3.475 72 T HA 0.277 4.628 4.350 0.000 0.000 0.310 72 T C -0.250 174.518 174.700 0.115 0.000 0.963 72 T CA -0.517 61.618 62.100 0.058 0.000 0.985 72 T CB -0.591 68.306 68.868 0.048 0.000 1.198 72 T HN 0.773 nan 8.240 nan 0.000 0.508 73 H N 1.976 121.021 119.070 -0.042 0.000 2.939 73 H HA -0.128 4.428 4.556 0.000 0.000 0.292 73 H C -0.213 175.073 175.328 -0.069 0.000 0.839 73 H CA -0.106 55.900 56.048 -0.070 0.000 0.924 73 H CB -0.207 29.519 29.762 -0.061 0.000 1.553 73 H HN 0.376 nan 8.280 nan 0.000 0.312 74 V N 5.214 125.115 119.914 -0.023 0.000 2.368 74 V HA 0.453 4.573 4.120 0.000 0.000 0.266 74 V C 0.646 176.582 176.094 -0.263 0.000 1.045 74 V CA -0.649 61.589 62.300 -0.104 0.000 0.899 74 V CB 1.211 32.980 31.823 -0.090 0.000 1.006 74 V HN 0.357 nan 8.190 nan 0.000 0.470 75 L N 5.669 126.734 121.223 -0.264 0.000 2.334 75 L HA 0.696 5.036 4.340 0.000 0.000 0.275 75 L C -0.686 176.033 176.870 -0.253 0.000 1.036 75 L CA -0.658 54.004 54.840 -0.297 0.000 0.807 75 L CB 1.900 43.791 42.059 -0.279 0.000 1.231 75 L HN 0.529 nan 8.230 nan 0.000 0.438 76 L N 1.927 122.970 121.223 -0.300 0.000 2.476 76 L HA 0.448 4.789 4.340 0.000 0.000 0.269 76 L C -0.202 176.536 176.870 -0.221 0.000 0.965 76 L CA -0.195 54.386 54.840 -0.431 0.000 0.845 76 L CB 2.227 43.685 42.059 -1.002 0.000 1.259 76 L HN 0.591 nan 8.230 nan 0.000 0.403 77 T N -1.943 112.584 114.554 -0.045 0.000 2.856 77 T HA 0.544 4.894 4.350 0.000 0.000 0.283 77 T C -0.806 174.071 174.700 0.296 0.000 1.008 77 T CA -0.683 61.477 62.100 0.100 0.000 0.997 77 T CB 1.686 70.581 68.868 0.045 0.000 0.992 77 T HN 0.602 nan 8.240 nan 0.000 0.454 78 H N 0.635 119.802 119.070 0.162 0.000 2.524 78 H HA 0.601 5.157 4.556 0.000 0.000 0.353 78 H C -1.231 174.121 175.328 0.040 0.000 1.136 78 H CA -0.654 55.477 56.048 0.138 0.000 1.193 78 H CB 2.038 31.873 29.762 0.122 0.000 1.558 78 H HN 0.735 nan 8.280 nan 0.000 0.515 79 T N 5.358 119.716 114.554 -0.327 0.000 2.956 79 T HA 0.335 4.685 4.350 0.000 0.000 0.312 79 T C -0.722 173.712 174.700 -0.443 0.000 1.151 79 T CA -0.603 61.304 62.100 -0.320 0.000 1.024 79 T CB 1.034 69.827 68.868 -0.126 0.000 1.140 79 T HN 0.436 nan 8.240 nan 0.000 0.473 80 I N 3.741 124.082 120.570 -0.382 0.000 2.382 80 I HA 0.376 4.547 4.170 0.000 0.000 0.285 80 I C 0.050 176.021 176.117 -0.244 0.000 1.007 80 I CA -0.632 60.445 61.300 -0.372 0.000 1.142 80 I CB 1.483 39.260 38.000 -0.372 0.000 1.289 80 I HN 0.596 nan 8.210 nan 0.000 0.453 81 S N 6.468 122.058 115.700 -0.184 0.000 2.472 81 S HA 0.559 5.029 4.470 0.000 0.000 0.303 81 S C -0.400 174.134 174.600 -0.110 0.000 1.099 81 S CA -0.969 57.148 58.200 -0.139 0.000 1.077 81 S CB 2.535 65.678 63.200 -0.095 0.000 1.031 81 S HN 0.612 nan 8.310 nan 0.000 0.487 82 R N 2.317 122.747 120.500 -0.117 0.000 2.297 82 R HA 0.448 4.788 4.340 0.000 0.000 0.308 82 R C -1.289 174.983 176.300 -0.047 0.000 1.029 82 R CA -0.546 55.503 56.100 -0.085 0.000 0.929 82 R CB 0.362 30.598 30.300 -0.107 0.000 1.046 82 R HN 0.859 nan 8.270 nan 0.000 0.461 83 I N 4.309 124.860 120.570 -0.030 0.000 2.361 83 I HA 0.197 4.367 4.170 0.000 0.000 0.282 83 I C 0.330 176.441 176.117 -0.010 0.000 1.075 83 I CA -0.513 60.781 61.300 -0.010 0.000 1.205 83 I CB 1.331 39.328 38.000 -0.005 0.000 1.406 83 I HN 0.686 nan 8.210 nan 0.000 0.481 84 A N 4.872 127.694 122.820 0.003 0.000 2.548 84 A HA 0.038 4.358 4.320 0.000 0.000 0.247 84 A C 1.348 178.922 177.584 -0.018 0.000 1.067 84 A CA 0.154 52.184 52.037 -0.012 0.000 0.757 84 A CB 0.610 19.610 19.000 -0.001 0.000 0.996 84 A HN 0.640 nan 8.150 nan 0.000 0.504 85 V N 3.281 123.171 119.914 -0.039 0.000 2.453 85 V HA -0.195 3.925 4.120 0.000 0.000 0.252 85 V C 2.406 178.477 176.094 -0.039 0.000 1.068 85 V CA 3.080 65.359 62.300 -0.035 0.000 1.070 85 V CB -0.461 31.338 31.823 -0.041 0.000 0.664 85 V HN 1.151 nan 8.190 nan 0.000 0.461 86 S N -0.732 114.917 115.700 -0.085 0.000 2.354 86 S HA -0.165 4.305 4.470 0.000 0.000 0.200 86 S C 1.834 176.415 174.600 -0.032 0.000 1.055 86 S CA 1.630 59.749 58.200 -0.135 0.000 1.077 86 S CB -0.764 62.234 63.200 -0.336 0.000 0.992 86 S HN 0.573 nan 8.310 nan 0.000 0.423 87 Y N 1.785 122.081 120.300 -0.007 0.000 2.556 87 Y HA 0.023 4.573 4.550 0.000 0.000 0.290 87 Y C 1.942 177.836 175.900 -0.010 0.000 1.149 87 Y CA 0.918 59.014 58.100 -0.007 0.000 1.329 87 Y CB -1.121 37.334 38.460 -0.008 0.000 0.975 87 Y HN 0.490 nan 8.280 nan 0.000 0.561 88 Q N -1.771 118.102 119.800 0.123 0.000 2.151 88 Q HA -0.277 4.063 4.340 0.000 0.000 0.161 88 Q C 0.876 176.912 176.000 0.060 0.000 0.610 88 Q CA 1.792 57.635 55.803 0.067 0.000 1.451 88 Q CB -1.884 26.885 28.738 0.052 0.000 1.538 88 Q HN 0.436 nan 8.270 nan 0.000 0.864 89 T N 0.423 115.031 114.554 0.090 0.000 2.939 89 T HA 0.128 4.478 4.350 0.000 0.000 0.319 89 T C -0.044 174.676 174.700 0.034 0.000 1.082 89 T CA 0.398 62.530 62.100 0.053 0.000 1.133 89 T CB 0.458 69.361 68.868 0.059 0.000 1.019 89 T HN 0.246 nan 8.240 nan 0.000 0.548 90 K N 4.140 124.545 120.400 0.009 0.000 2.240 90 K HA 0.543 4.863 4.320 0.000 0.000 0.271 90 K C -0.835 175.754 176.600 -0.019 0.000 1.018 90 K CA -0.892 55.390 56.287 -0.008 0.000 0.874 90 K CB 1.166 33.658 32.500 -0.014 0.000 1.098 90 K HN 0.444 nan 8.250 nan 0.000 0.458 91 V N 3.625 123.519 119.914 -0.032 0.000 2.495 91 V HA 0.375 4.495 4.120 0.000 0.000 0.298 91 V C -0.932 175.111 176.094 -0.086 0.000 1.031 91 V CA -0.742 61.530 62.300 -0.047 0.000 0.871 91 V CB 1.376 33.181 31.823 -0.031 0.000 0.988 91 V HN 0.895 nan 8.190 nan 0.000 0.432 92 N N 5.638 124.288 118.700 -0.083 0.000 2.411 92 N HA 0.312 5.052 4.740 0.000 0.000 0.259 92 N C 0.499 175.918 175.510 -0.152 0.000 1.103 92 N CA -0.391 52.594 53.050 -0.108 0.000 0.954 92 N CB 1.622 40.064 38.487 -0.074 0.000 1.085 92 N HN 0.681 nan 8.380 nan 0.000 0.485 93 L N 2.234 123.314 121.223 -0.239 0.000 2.115 93 L HA 0.223 4.564 4.340 0.000 0.000 0.200 93 L C 0.491 177.216 176.870 -0.242 0.000 1.094 93 L CA 0.710 55.302 54.840 -0.413 0.000 0.769 93 L CB 0.015 41.631 42.059 -0.739 0.000 0.931 93 L HN 0.375 nan 8.230 nan 0.000 0.455 94 L N -0.296 120.816 121.223 -0.185 0.000 2.322 94 L HA 0.404 4.744 4.340 0.000 0.000 0.281 94 L C -0.431 176.389 176.870 -0.083 0.000 1.014 94 L CA -0.110 54.699 54.840 -0.052 0.000 0.815 94 L CB 1.832 43.893 42.059 0.004 0.000 1.247 94 L HN 0.066 nan 8.230 nan 0.000 0.421 95 S N 2.184 117.870 115.700 -0.023 0.000 2.541 95 S HA 0.914 5.384 4.470 0.000 0.000 0.271 95 S C -1.450 173.171 174.600 0.035 0.000 1.133 95 S CA -0.277 57.914 58.200 -0.014 0.000 0.876 95 S CB 1.965 65.156 63.200 -0.015 0.000 1.105 95 S HN 0.774 nan 8.310 nan 0.000 0.470 96 A N 3.290 126.147 122.820 0.062 0.000 2.594 96 A HA 0.848 5.169 4.320 0.000 0.000 0.295 96 A C -1.618 176.013 177.584 0.077 0.000 1.071 96 A CA -0.666 51.421 52.037 0.083 0.000 0.685 96 A CB 1.107 20.180 19.000 0.123 0.000 1.285 96 A HN 0.817 nan 8.150 nan 0.000 0.405 97 I N 1.281 121.879 120.570 0.046 0.000 2.533 97 I HA 0.567 4.737 4.170 0.000 0.000 0.290 97 I C -0.401 175.709 176.117 -0.011 0.000 1.056 97 I CA -0.620 60.682 61.300 0.004 0.000 1.057 97 I CB 2.369 40.357 38.000 -0.020 0.000 1.240 97 I HN 0.789 nan 8.210 nan 0.000 0.423 98 K N 2.749 123.115 120.400 -0.056 0.000 2.527 98 K HA 0.661 4.981 4.320 0.000 0.000 0.260 98 K C -1.490 175.012 176.600 -0.163 0.000 0.937 98 K CA -0.701 55.543 56.287 -0.072 0.000 0.826 98 K CB 2.181 34.675 32.500 -0.010 0.000 1.359 98 K HN 0.533 nan 8.250 nan 0.000 0.434 99 S N 2.302 117.906 115.700 -0.159 0.000 2.532 99 S HA 0.254 4.724 4.470 0.000 0.000 0.318 99 S C -2.115 172.324 174.600 -0.269 0.000 1.083 99 S CA -1.289 56.775 58.200 -0.226 0.000 1.131 99 S CB 1.200 64.316 63.200 -0.139 0.000 0.973 99 S HN 0.494 nan 8.310 nan 0.000 0.468 100 P HA -0.100 nan 4.420 nan 0.000 0.218 100 P C 0.367 177.357 177.300 -0.516 0.000 1.152 100 P CA 1.025 63.734 63.100 -0.651 0.000 0.857 100 P CB -0.064 30.623 31.700 -1.690 0.000 0.787 101 c N -3.573 114.747 118.600 -0.467 0.000 2.609 101 c HA 0.467 5.037 4.570 0.000 0.000 0.313 101 c C -0.061 173.934 174.090 -0.159 0.000 1.175 101 c CA -1.048 55.106 56.329 -0.292 0.000 1.434 101 c CB 1.424 43.731 42.510 -0.338 0.000 2.005 101 c HN -0.011 nan 8.230 nan 0.000 0.471 102 Q N 2.242 121.972 119.800 -0.117 0.000 3.150 102 Q HA 0.175 4.515 4.340 0.000 0.000 0.297 102 Q C -0.160 175.769 176.000 -0.119 0.000 1.382 102 Q CA 0.240 55.983 55.803 -0.101 0.000 1.059 102 Q CB 0.075 28.769 28.738 -0.073 0.000 1.559 102 Q HN 0.762 nan 8.270 nan 0.000 0.548 103 R N 1.232 121.648 120.500 -0.139 0.000 1.901 103 R HA -0.231 4.109 4.340 0.000 0.000 0.318 103 R C 0.629 176.878 176.300 -0.085 0.000 1.210 103 R CA 0.567 56.593 56.100 -0.123 0.000 1.206 103 R CB -0.396 29.809 30.300 -0.159 0.000 3.325 103 R HN 0.576 nan 8.270 nan 0.000 0.492 104 E N 1.095 121.256 120.200 -0.066 0.000 2.629 104 E HA 0.010 4.360 4.350 0.000 0.000 0.197 104 E C -0.636 175.949 176.600 -0.024 0.000 0.955 104 E CA 1.218 57.595 56.400 -0.039 0.000 1.191 104 E CB 0.550 30.232 29.700 -0.030 0.000 1.175 104 E HN 0.561 nan 8.360 nan 0.000 0.501 105 T N 2.746 117.291 114.554 -0.016 0.000 1.803 105 T HA -0.083 4.267 4.350 0.000 0.000 0.613 105 T C -2.725 171.984 174.700 0.015 0.000 0.923 105 T CA 0.340 62.443 62.100 0.005 0.000 3.257 105 T CB -0.876 67.991 68.868 -0.003 0.000 1.901 105 T HN 0.098 nan 8.240 nan 0.000 0.423 106 P HA 0.162 nan 4.420 nan 0.000 0.256 106 P C 0.780 178.095 177.300 0.025 0.000 1.189 106 P CA 0.257 63.377 63.100 0.033 0.000 0.808 106 P CB 0.707 32.437 31.700 0.050 0.000 0.793 107 E N 4.187 124.397 120.200 0.017 0.000 2.038 107 E HA 0.057 4.407 4.350 0.000 0.000 0.190 107 E C 0.839 177.447 176.600 0.014 0.000 0.967 107 E CA 1.116 57.523 56.400 0.013 0.000 0.816 107 E CB -0.500 29.205 29.700 0.007 0.000 0.784 107 E HN 0.387 nan 8.360 nan 0.000 0.456 108 G N -1.583 107.225 108.800 0.014 0.000 2.568 108 G HA2 0.531 4.491 3.960 0.000 0.000 0.313 108 G HA3 0.531 4.491 3.960 0.000 0.000 0.313 108 G C -0.556 174.354 174.900 0.017 0.000 1.227 108 G CA -0.640 44.468 45.100 0.013 0.000 0.979 108 G HN 0.849 nan 8.290 nan 0.000 0.486 109 A N -0.082 122.747 122.820 0.016 0.000 2.475 109 A HA -0.012 4.308 4.320 0.000 0.000 0.295 109 A C 0.579 178.177 177.584 0.023 0.000 1.457 109 A CA 1.177 53.225 52.037 0.019 0.000 0.734 109 A CB -1.987 17.024 19.000 0.019 0.000 1.118 109 A HN 2.168 nan 8.150 nan 0.000 0.400 110 E N 0.256 120.469 120.200 0.022 0.000 2.820 110 E HA 0.463 4.813 4.350 0.000 0.000 0.251 110 E C 0.573 177.191 176.600 0.030 0.000 0.944 110 E CA 1.385 57.800 56.400 0.026 0.000 0.955 110 E CB -0.096 29.617 29.700 0.021 0.000 0.904 110 E HN 2.448 nan 8.360 nan 0.000 0.513 111 A N 2.503 125.346 122.820 0.039 0.000 2.592 111 A HA 0.303 4.623 4.320 0.000 0.000 0.680 111 A C -0.656 176.961 177.584 0.054 0.000 0.286 111 A CA 0.034 52.097 52.037 0.044 0.000 0.098 111 A CB -0.760 18.258 19.000 0.029 0.000 3.935 111 A HN 0.977 nan 8.150 nan 0.000 0.545 112 K N -1.124 119.312 120.400 0.060 0.000 1.593 112 K HA 0.094 4.414 4.320 0.000 0.000 0.985 112 K C -3.138 173.519 176.600 0.095 0.000 0.751 112 K CA 0.242 56.576 56.287 0.077 0.000 0.844 112 K CB -0.215 32.336 32.500 0.085 0.000 3.197 112 K HN 0.868 nan 8.250 nan 0.000 0.188 113 P HA 0.419 nan 4.420 nan 0.000 0.276 113 P C -0.313 177.047 177.300 0.101 0.000 1.244 113 P CA -0.387 62.691 63.100 -0.036 0.000 0.801 113 P CB 0.633 32.285 31.700 -0.081 0.000 1.006 114 W N 0.836 122.075 121.300 -0.103 0.000 2.844 114 W HA 0.532 5.192 4.660 0.000 0.000 0.340 114 W C -2.222 174.199 176.519 -0.162 0.000 1.093 114 W CA -1.028 56.289 57.345 -0.046 0.000 1.212 114 W CB 0.446 29.855 29.460 -0.086 0.000 1.422 114 W HN 0.266 nan 8.180 nan 0.000 0.515 115 Y N 1.399 121.848 120.300 0.247 0.000 2.361 115 Y HA 0.348 4.898 4.550 0.000 0.000 0.337 115 Y C -0.585 175.469 175.900 0.258 0.000 0.965 115 Y CA -0.790 57.400 58.100 0.149 0.000 1.091 115 Y CB 2.480 40.980 38.460 0.065 0.000 1.182 115 Y HN 0.418 nan 8.280 nan 0.000 0.450 116 E N 5.729 126.181 120.200 0.419 0.000 2.373 116 E HA 0.365 4.715 4.350 0.000 0.000 0.251 116 E C -2.912 173.894 176.600 0.342 0.000 0.923 116 E CA -2.355 54.258 56.400 0.356 0.000 0.798 116 E CB 1.680 31.588 29.700 0.346 0.000 1.303 116 E HN 0.159 nan 8.360 nan 0.000 0.412 117 P HA 0.402 nan 4.420 nan 0.000 0.279 117 P C -0.496 176.921 177.300 0.195 0.000 1.252 117 P CA -0.435 62.773 63.100 0.180 0.000 0.811 117 P CB 1.416 33.203 31.700 0.146 0.000 1.035 118 I N 1.624 122.279 120.570 0.141 0.000 2.548 118 I HA 0.283 4.453 4.170 0.000 0.000 0.287 118 I C -1.094 175.122 176.117 0.164 0.000 1.103 118 I CA -0.813 60.597 61.300 0.183 0.000 1.049 118 I CB 2.116 40.260 38.000 0.240 0.000 1.232 118 I HN 0.351 nan 8.210 nan 0.000 0.429 119 Y N 7.302 127.668 120.300 0.109 0.000 2.364 119 Y HA 0.733 5.283 4.550 0.000 0.000 0.340 119 Y C -1.485 174.516 175.900 0.169 0.000 0.975 119 Y CA -0.605 57.569 58.100 0.122 0.000 1.089 119 Y CB 1.436 39.962 38.460 0.110 0.000 1.192 119 Y HN 0.385 nan 8.280 nan 0.000 0.454 120 L N 5.705 126.757 121.223 -0.286 0.000 2.386 120 L HA 0.909 5.249 4.340 0.000 0.000 0.271 120 L C -0.300 176.421 176.870 -0.249 0.000 0.993 120 L CA -1.023 53.743 54.840 -0.123 0.000 0.819 120 L CB 2.322 44.345 42.059 -0.059 0.000 1.294 120 L HN 0.876 nan 8.230 nan 0.000 0.414 121 G N 0.942 109.758 108.800 0.026 0.000 2.635 121 G HA2 0.608 4.568 3.960 0.000 0.000 0.295 121 G HA3 0.608 4.568 3.960 0.000 0.000 0.295 121 G C -1.141 173.857 174.900 0.163 0.000 1.359 121 G CA -0.140 45.044 45.100 0.139 0.000 1.232 121 G HN 0.868 nan 8.290 nan 0.000 0.597 122 G N -0.771 108.112 108.800 0.139 0.000 2.708 122 G HA2 0.701 4.661 3.960 0.000 0.000 0.289 122 G HA3 0.701 4.661 3.960 0.000 0.000 0.289 122 G C -1.569 173.080 174.900 -0.418 0.000 1.416 122 G CA -0.637 44.358 45.100 -0.174 0.000 0.829 122 G HN 1.021 nan 8.290 nan 0.000 0.480 123 V N 0.621 120.094 119.914 -0.736 0.000 2.370 123 V HA 0.703 4.823 4.120 0.000 0.000 0.283 123 V C -1.008 174.617 176.094 -0.780 0.000 1.023 123 V CA -0.309 61.698 62.300 -0.488 0.000 0.857 123 V CB 0.487 32.173 31.823 -0.230 0.000 0.985 123 V HN 0.497 nan 8.190 nan 0.000 0.443 124 F N 2.022 122.028 119.950 0.093 0.000 2.613 124 F HA 0.565 5.092 4.527 0.000 0.000 0.314 124 F C -0.011 175.852 175.800 0.105 0.000 1.075 124 F CA -1.087 56.964 58.000 0.085 0.000 0.945 124 F CB 1.999 41.044 39.000 0.074 0.000 1.310 124 F HN 0.328 nan 8.300 nan 0.000 0.467 125 Q N 2.387 122.368 119.800 0.302 0.000 2.421 125 Q HA 0.486 4.826 4.340 0.000 0.000 0.242 125 Q C -1.534 174.574 176.000 0.179 0.000 1.024 125 Q CA 0.069 55.991 55.803 0.198 0.000 0.891 125 Q CB 0.328 29.147 28.738 0.134 0.000 1.222 125 Q HN 0.570 nan 8.270 nan 0.000 0.483 126 L N 2.090 123.446 121.223 0.221 0.000 2.416 126 L HA 0.605 4.945 4.340 0.000 0.000 0.263 126 L C 0.070 177.002 176.870 0.103 0.000 1.065 126 L CA -0.779 54.142 54.840 0.135 0.000 0.798 126 L CB 1.578 43.681 42.059 0.074 0.000 1.267 126 L HN 0.659 nan 8.230 nan 0.000 0.467 127 E N 0.570 120.788 120.200 0.029 0.000 2.275 127 E HA 0.130 4.480 4.350 0.000 0.000 0.270 127 E C -1.094 175.502 176.600 -0.007 0.000 0.882 127 E CA -0.904 55.506 56.400 0.016 0.000 0.758 127 E CB 2.519 32.207 29.700 -0.020 0.000 1.195 127 E HN 0.325 nan 8.360 nan 0.000 0.419 128 K N 1.298 121.707 120.400 0.015 0.000 2.362 128 K HA -0.151 4.169 4.320 0.000 0.000 0.261 128 K C 0.730 177.315 176.600 -0.024 0.000 1.195 128 K CA 1.751 58.039 56.287 0.002 0.000 1.233 128 K CB -0.627 31.880 32.500 0.011 0.000 0.795 128 K HN 0.757 nan 8.250 nan 0.000 0.498 129 G N 2.728 111.504 108.800 -0.040 0.000 2.238 129 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 129 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 129 G C -0.316 174.551 174.900 -0.055 0.000 0.996 129 G CA -0.050 45.023 45.100 -0.043 0.000 0.632 129 G HN 0.721 nan 8.290 nan 0.000 0.503 130 D N 0.744 121.104 120.400 -0.067 0.000 2.419 130 D HA 0.532 5.173 4.640 0.000 0.000 0.236 130 D C 0.935 177.184 176.300 -0.085 0.000 1.165 130 D CA 0.520 54.477 54.000 -0.072 0.000 0.882 130 D CB 0.367 41.119 40.800 -0.080 0.000 1.201 130 D HN 0.393 nan 8.370 nan 0.000 0.443 131 R N 0.998 121.460 120.500 -0.063 0.000 2.599 131 R HA 0.473 4.813 4.340 0.000 0.000 0.295 131 R C -1.129 175.149 176.300 -0.037 0.000 0.963 131 R CA -0.945 55.123 56.100 -0.053 0.000 0.883 131 R CB 1.151 31.436 30.300 -0.024 0.000 1.171 131 R HN 0.195 nan 8.270 nan 0.000 0.450 132 L N 1.216 122.430 121.223 -0.015 0.000 2.329 132 L HA 0.474 4.814 4.340 0.000 0.000 0.279 132 L C 0.065 177.023 176.870 0.146 0.000 1.014 132 L CA -0.243 54.633 54.840 0.059 0.000 0.814 132 L CB 1.581 43.722 42.059 0.137 0.000 1.257 132 L HN 0.523 nan 8.230 nan 0.000 0.424 133 S N 1.652 117.388 115.700 0.059 0.000 2.473 133 S HA 0.863 5.333 4.470 0.000 0.000 0.307 133 S C -0.536 173.989 174.600 -0.125 0.000 1.094 133 S CA -0.471 57.763 58.200 0.057 0.000 1.070 133 S CB 1.333 64.555 63.200 0.037 0.000 1.019 133 S HN 0.731 nan 8.310 nan 0.000 0.480 134 A N 4.463 127.218 122.820 -0.110 0.000 2.258 134 A HA 0.717 5.037 4.320 0.000 0.000 0.316 134 A C -0.296 177.342 177.584 0.090 0.000 1.279 134 A CA -0.603 51.280 52.037 -0.258 0.000 0.876 134 A CB 0.418 19.142 19.000 -0.461 0.000 1.170 134 A HN 0.839 nan 8.150 nan 0.000 0.520 135 E N 3.248 123.455 120.200 0.010 0.000 2.383 135 E HA 0.694 5.044 4.350 0.000 0.000 0.275 135 E C -0.958 175.750 176.600 0.178 0.000 0.918 135 E CA -0.711 55.749 56.400 0.101 0.000 0.764 135 E CB 1.780 31.512 29.700 0.053 0.000 1.252 135 E HN 0.632 nan 8.360 nan 0.000 0.449 136 I N -0.595 120.100 120.570 0.208 0.000 3.436 136 I HA 0.465 4.635 4.170 0.000 0.000 0.296 136 I C 0.143 176.381 176.117 0.201 0.000 1.143 136 I CA -1.018 60.463 61.300 0.301 0.000 1.009 136 I CB 1.723 39.944 38.000 0.368 0.000 1.301 136 I HN 0.673 nan 8.210 nan 0.000 0.503 137 N N 0.802 119.626 118.700 0.207 0.000 2.460 137 N HA 0.065 4.805 4.740 0.000 0.000 0.193 137 N C 0.292 175.861 175.510 0.098 0.000 1.080 137 N CA 0.013 53.128 53.050 0.108 0.000 0.869 137 N CB 0.315 38.834 38.487 0.054 0.000 1.201 137 N HN 0.595 nan 8.380 nan 0.000 0.457 138 R N 1.890 122.480 120.500 0.151 0.000 2.790 138 R HA 0.293 4.634 4.340 0.000 0.000 0.274 138 R C -1.965 174.460 176.300 0.208 0.000 1.334 138 R CA -1.281 54.895 56.100 0.126 0.000 1.543 138 R CB 1.316 31.704 30.300 0.146 0.000 1.154 138 R HN 0.231 nan 8.270 nan 0.000 0.601 139 P HA -0.080 nan 4.420 nan 0.000 0.247 139 P C -0.007 177.279 177.300 -0.022 0.000 1.225 139 P CA 0.711 63.852 63.100 0.070 0.000 0.768 139 P CB 0.308 32.024 31.700 0.028 0.000 1.020 140 D N -2.123 118.225 120.400 -0.086 0.000 2.349 140 D HA -0.122 4.518 4.640 0.000 0.000 0.215 140 D C 0.175 176.304 176.300 -0.285 0.000 1.016 140 D CA 0.192 54.059 54.000 -0.223 0.000 0.870 140 D CB -0.811 39.812 40.800 -0.296 0.000 0.917 140 D HN 0.138 nan 8.370 nan 0.000 0.524 141 Y N 0.896 121.187 120.300 -0.017 0.000 2.724 141 Y HA 0.423 4.973 4.550 0.000 0.000 0.370 141 Y C -0.159 175.718 175.900 -0.037 0.000 0.978 141 Y CA -0.962 57.126 58.100 -0.020 0.000 1.443 141 Y CB 0.074 38.634 38.460 0.167 0.000 1.386 141 Y HN -0.122 nan 8.280 nan 0.000 0.557 142 L N 0.831 121.987 121.223 -0.111 0.000 2.341 142 L HA 0.326 4.666 4.340 0.000 0.000 0.278 142 L C -0.389 176.250 176.870 -0.384 0.000 1.005 142 L CA -1.003 53.694 54.840 -0.239 0.000 0.818 142 L CB 1.928 43.839 42.059 -0.247 0.000 1.259 142 L HN 0.103 nan 8.230 nan 0.000 0.418 143 D N 2.479 122.754 120.400 -0.209 0.000 2.336 143 D HA 0.077 4.717 4.640 0.000 0.000 0.249 143 D C 0.079 176.427 176.300 0.080 0.000 1.213 143 D CA -0.018 53.915 54.000 -0.112 0.000 0.870 143 D CB 0.528 41.329 40.800 0.003 0.000 1.076 143 D HN 0.127 nan 8.370 nan 0.000 0.483 144 F N 2.863 122.801 119.950 -0.021 0.000 2.696 144 F HA 0.303 4.830 4.527 0.000 0.000 0.296 144 F C 1.714 177.520 175.800 0.009 0.000 1.181 144 F CA -0.524 57.468 58.000 -0.013 0.000 1.411 144 F CB -0.838 38.149 39.000 -0.022 0.000 1.014 144 F HN 0.536 nan 8.300 nan 0.000 0.512 145 A N -0.571 122.370 122.820 0.202 0.000 1.935 145 A HA -0.041 4.279 4.320 0.000 0.000 0.214 145 A C 1.004 178.659 177.584 0.120 0.000 1.178 145 A CA 0.038 52.158 52.037 0.138 0.000 0.640 145 A CB -0.518 18.557 19.000 0.125 0.000 0.825 145 A HN 0.375 nan 8.150 nan 0.000 0.447 146 E N 0.883 121.166 120.200 0.138 0.000 0.981 146 E HA -0.174 4.176 4.350 0.000 0.000 0.304 146 E C 0.466 177.127 176.600 0.102 0.000 1.010 146 E CA 0.123 56.597 56.400 0.125 0.000 1.090 146 E CB -0.443 29.331 29.700 0.124 0.000 0.712 146 E HN 0.622 nan 8.360 nan 0.000 0.321 147 S N 1.413 117.178 115.700 0.109 0.000 2.338 147 S HA 0.174 4.644 4.470 0.000 0.000 0.197 147 S C 1.209 175.884 174.600 0.124 0.000 0.990 147 S CA 0.371 58.628 58.200 0.094 0.000 0.920 147 S CB 0.575 63.824 63.200 0.082 0.000 0.903 147 S HN 0.596 nan 8.310 nan 0.000 0.542 148 G N 0.789 109.684 108.800 0.159 0.000 4.632 148 G HA2 0.413 4.373 3.960 0.000 0.000 0.244 148 G HA3 0.413 4.373 3.960 0.000 0.000 0.244 148 G C 0.007 175.109 174.900 0.337 0.000 1.070 148 G CA -0.336 44.900 45.100 0.227 0.000 0.791 148 G HN 0.270 nan 8.290 nan 0.000 0.544 149 Q N -0.539 119.439 119.800 0.296 0.000 2.304 149 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 149 Q C 0.432 176.561 176.000 0.215 0.000 0.936 149 Q CA 0.679 56.638 55.803 0.261 0.000 0.878 149 Q CB 1.117 29.949 28.738 0.158 0.000 0.983 149 Q HN 0.307 nan 8.270 nan 0.000 0.516 150 V N 2.572 122.616 119.914 0.217 0.000 2.328 150 V HA 0.311 4.431 4.120 0.000 0.000 0.278 150 V C -0.954 175.411 176.094 0.451 0.000 1.021 150 V CA -0.702 61.690 62.300 0.152 0.000 0.838 150 V CB -0.222 31.625 31.823 0.040 0.000 0.999 150 V HN 0.197 nan 8.190 nan 0.000 0.447 151 Y N 3.717 124.273 120.300 0.427 0.000 2.615 151 Y HA 0.889 5.439 4.550 0.000 0.000 0.341 151 Y C -1.551 174.445 175.900 0.160 0.000 1.089 151 Y CA -2.094 56.212 58.100 0.343 0.000 1.049 151 Y CB 1.803 40.386 38.460 0.204 0.000 1.296 151 Y HN 0.405 nan 8.280 nan 0.000 0.470 152 F N 0.895 120.649 119.950 -0.326 0.000 2.608 152 F HA 0.895 5.422 4.527 0.000 0.000 0.309 152 F C -0.848 174.559 175.800 -0.654 0.000 1.103 152 F CA -1.162 56.455 58.000 -0.639 0.000 0.954 152 F CB 2.026 40.127 39.000 -1.498 0.000 1.267 152 F HN 1.023 nan 8.300 nan 0.000 0.444 153 G N 5.310 113.724 108.800 -0.644 0.000 2.646 153 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 153 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 153 G C -1.941 172.398 174.900 -0.935 0.000 1.445 153 G CA -0.579 43.897 45.100 -1.041 0.000 0.814 153 G HN 0.934 nan 8.290 nan 0.000 0.495 154 I N -1.972 118.320 120.570 -0.464 0.000 3.279 154 I HA 0.941 5.111 4.170 0.000 0.000 0.315 154 I C -1.502 174.663 176.117 0.079 0.000 1.225 154 I CA -1.578 59.653 61.300 -0.115 0.000 0.947 154 I CB 2.536 40.483 38.000 -0.089 0.000 1.293 154 I HN 0.762 nan 8.210 nan 0.000 0.468 155 I N 1.532 122.241 120.570 0.232 0.000 2.718 155 I HA 0.594 4.764 4.170 0.000 0.000 0.287 155 I C -1.022 175.142 176.117 0.079 0.000 1.645 155 I CA -0.033 61.374 61.300 0.177 0.000 1.030 155 I CB 1.803 39.889 38.000 0.143 0.000 1.470 155 I HN 0.937 nan 8.210 nan 0.000 0.455 156 A N 6.675 129.430 122.820 -0.108 0.000 2.440 156 A HA 0.624 4.944 4.320 0.000 0.000 0.251 156 A C -0.701 176.756 177.584 -0.212 0.000 1.089 156 A CA -0.030 51.736 52.037 -0.452 0.000 0.779 156 A CB 0.226 18.949 19.000 -0.461 0.000 1.022 156 A HN 0.611 nan 8.150 nan 0.000 0.492 157 L N 0.000 121.095 121.223 -0.213 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 157 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502