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 3a7v_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.098 176.117 -0.031 0.000 1.063 19 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 19 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 20 V N 4.012 123.923 119.914 -0.005 0.000 2.427 20 V HA 0.700 4.872 4.120 0.086 0.000 0.286 20 V C 1.110 177.208 176.094 0.006 0.000 1.034 20 V CA 0.499 62.795 62.300 -0.007 0.000 0.893 20 V CB 1.324 33.148 31.823 0.003 0.000 0.982 20 V HN 1.146 nan 8.190 nan 0.000 0.452 21 G N 3.494 112.293 108.800 -0.002 0.000 2.147 21 G HA2 -0.144 3.868 3.960 0.086 0.000 0.244 21 G HA3 -0.144 3.868 3.960 0.086 0.000 0.244 21 G C 0.460 175.375 174.900 0.025 0.000 1.005 21 G CA 0.273 45.373 45.100 -0.001 0.000 0.713 21 G HN 1.291 nan 8.290 nan 0.000 0.515 22 G N -0.701 108.115 108.800 0.028 0.000 2.782 22 G HA2 0.881 4.893 3.960 0.086 0.000 0.201 22 G HA3 0.881 4.893 3.960 0.086 0.000 0.201 22 G C -0.335 174.643 174.900 0.130 0.000 1.374 22 G CA -0.416 44.721 45.100 0.062 0.000 1.039 22 G HN 1.346 nan 8.290 nan 0.000 0.576 23 Y N -3.190 117.088 120.300 -0.035 0.000 2.588 23 Y HA 0.659 5.262 4.550 0.090 0.000 0.343 23 Y C -0.221 175.650 175.900 -0.048 0.000 1.065 23 Y CA -1.304 56.774 58.100 -0.036 0.000 1.038 23 Y CB 0.732 39.175 38.460 -0.030 0.000 1.297 23 Y HN 0.403 nan 8.280 nan 0.000 0.467 24 T N 1.824 116.407 114.554 0.050 0.000 2.784 24 T HA 0.038 4.439 4.350 0.086 0.000 0.291 24 T C 0.848 175.534 174.700 -0.023 0.000 0.942 24 T CA -0.136 61.943 62.100 -0.035 0.000 1.161 24 T CB 0.174 69.057 68.868 0.024 0.000 0.885 24 T HN 0.913 nan 8.240 nan 0.000 0.534 25 c N 2.826 121.308 118.600 -0.197 0.000 2.413 25 c HA 0.297 4.918 4.570 0.086 0.000 0.276 25 c C 1.712 175.803 174.090 0.001 0.000 1.248 25 c CA 0.547 56.782 56.329 -0.155 0.000 1.742 25 c CB -1.639 40.725 42.510 -0.243 0.000 2.017 25 c HN 1.251 nan 8.230 nan 0.000 0.481 26 G N -0.729 108.060 108.800 -0.018 0.000 2.906 26 G HA2 0.403 4.415 3.960 0.086 0.000 0.686 26 G HA3 0.403 4.415 3.960 0.086 0.000 0.686 26 G C -0.455 174.438 174.900 -0.013 0.000 1.170 26 G CA -0.480 44.623 45.100 0.006 0.000 0.775 26 G HN 1.073 nan 8.290 nan 0.000 0.630 27 A N 1.619 124.443 122.820 0.007 0.000 2.561 27 A HA 0.498 4.869 4.320 0.086 0.000 0.251 27 A C 1.389 178.975 177.584 0.003 0.000 1.062 27 A CA 1.307 53.353 52.037 0.015 0.000 0.761 27 A CB -0.603 18.414 19.000 0.028 0.000 0.986 27 A HN 2.220 nan 8.150 nan 0.000 0.510 28 N N 0.333 119.031 118.700 -0.003 0.000 2.741 28 N HA -0.233 4.559 4.740 0.086 0.000 0.251 28 N C 0.764 176.250 175.510 -0.040 0.000 1.112 28 N CA 1.300 54.341 53.050 -0.016 0.000 0.750 28 N CB -1.691 36.799 38.487 0.005 0.000 1.119 28 N HN 0.976 nan 8.380 nan 0.000 0.561 29 T N -4.237 110.284 114.554 -0.056 0.000 3.113 29 T HA 0.189 4.590 4.350 0.086 0.000 0.256 29 T C 0.568 175.204 174.700 -0.107 0.000 1.131 29 T CA 0.466 62.535 62.100 -0.051 0.000 1.074 29 T CB 0.409 69.264 68.868 -0.022 0.000 0.944 29 T HN 0.061 nan 8.240 nan 0.000 0.516 30 V N 3.652 123.439 119.914 -0.211 0.000 2.271 30 V HA 0.310 4.482 4.120 0.086 0.000 0.259 30 V C -1.668 174.097 176.094 -0.547 0.000 1.030 30 V CA -1.619 60.405 62.300 -0.460 0.000 0.957 30 V CB 1.097 32.622 31.823 -0.497 0.000 1.186 30 V HN 0.202 nan 8.190 nan 0.000 0.471 31 P HA -0.104 nan 4.420 nan 0.000 0.233 31 P C 0.976 178.233 177.300 -0.071 0.000 1.167 31 P CA 0.966 63.987 63.100 -0.132 0.000 0.770 31 P CB 0.075 31.773 31.700 -0.004 0.000 0.837 32 Y N -1.311 119.015 120.300 0.043 0.000 2.482 32 Y HA 0.369 4.971 4.550 0.088 0.000 0.270 32 Y C 1.155 177.095 175.900 0.066 0.000 1.152 32 Y CA -1.054 57.078 58.100 0.053 0.000 1.292 32 Y CB -1.320 37.167 38.460 0.045 0.000 1.070 32 Y HN -0.157 nan 8.280 nan 0.000 0.528 33 Q N 2.875 122.546 119.800 -0.214 0.000 2.286 33 Q HA 0.372 4.764 4.340 0.086 0.000 0.267 33 Q C -0.424 175.666 176.000 0.150 0.000 1.028 33 Q CA -0.395 55.390 55.803 -0.031 0.000 0.901 33 Q CB 1.069 29.677 28.738 -0.215 0.000 1.183 33 Q HN 0.368 nan 8.270 nan 0.000 0.392 34 V N 1.367 121.410 119.914 0.216 0.000 2.881 34 V HA 0.811 4.982 4.120 0.086 0.000 0.316 34 V C -0.592 175.681 176.094 0.299 0.000 1.070 34 V CA -0.683 61.749 62.300 0.219 0.000 0.976 34 V CB 2.027 33.924 31.823 0.123 0.000 1.038 34 V HN 0.737 nan 8.190 nan 0.000 0.446 35 S N 3.677 119.459 115.700 0.137 0.000 2.437 35 S HA 0.678 5.199 4.470 0.086 0.000 0.305 35 S C -0.616 173.882 174.600 -0.170 0.000 1.109 35 S CA -0.755 57.449 58.200 0.007 0.000 1.099 35 S CB 0.465 63.461 63.200 -0.341 0.000 1.004 35 S HN 0.782 nan 8.310 nan 0.000 0.475 36 L N 5.249 126.243 121.223 -0.380 0.000 2.276 36 L HA 0.498 4.889 4.340 0.086 0.000 0.286 36 L C 0.435 176.875 176.870 -0.717 0.000 1.061 36 L CA -0.614 53.867 54.840 -0.599 0.000 0.807 36 L CB 0.788 42.300 42.059 -0.912 0.000 1.177 36 L HN 0.627 nan 8.230 nan 0.000 0.429 37 N N 1.693 120.192 118.700 -0.334 0.000 2.354 37 N HA 0.266 5.058 4.740 0.086 0.000 0.287 37 N C -0.604 174.829 175.510 -0.130 0.000 1.016 37 N CA -0.274 52.631 53.050 -0.242 0.000 0.871 37 N CB 2.149 40.438 38.487 -0.329 0.000 1.299 37 N HN 0.585 nan 8.380 nan 0.000 0.482 38 S N 1.445 116.968 115.700 -0.295 0.000 2.558 38 S HA 0.434 4.955 4.470 0.086 0.000 0.238 38 S C 0.893 175.100 174.600 -0.655 0.000 1.183 38 S CA 0.123 58.052 58.200 -0.453 0.000 1.185 38 S CB -0.102 62.765 63.200 -0.556 0.000 1.003 38 S HN 0.921 nan 8.310 nan 0.000 0.478 39 G N 0.696 109.231 108.800 -0.441 0.000 2.213 39 G HA2 -0.156 3.856 3.960 0.086 0.000 0.226 39 G HA3 -0.156 3.856 3.960 0.086 0.000 0.226 39 G C -0.210 174.639 174.900 -0.085 0.000 0.992 39 G CA 0.278 45.244 45.100 -0.223 0.000 0.632 39 G HN 1.447 nan 8.290 nan 0.000 0.511 40 Y N -2.492 117.786 120.300 -0.038 0.000 2.620 40 Y HA 0.669 5.272 4.550 0.088 0.000 0.331 40 Y C -0.356 175.550 175.900 0.010 0.000 1.173 40 Y CA -1.389 56.693 58.100 -0.030 0.000 1.076 40 Y CB 0.054 38.499 38.460 -0.025 0.000 1.336 40 Y HN 0.448 nan 8.280 nan 0.000 0.459 41 H N 2.546 121.624 119.070 0.013 0.000 2.964 41 H HA 0.259 4.861 4.556 0.077 0.000 0.328 41 H C -0.019 175.413 175.328 0.173 0.000 1.030 41 H CA 0.740 56.741 56.048 -0.078 0.000 1.445 41 H CB 0.507 30.157 29.762 -0.186 0.000 1.449 41 H HN 0.678 nan 8.280 nan 0.000 0.581 42 F N 0.989 120.593 119.950 -0.577 0.000 2.880 42 F HA 0.436 5.023 4.527 0.101 0.000 0.346 42 F C -0.596 174.980 175.800 -0.373 0.000 1.054 42 F CA -0.737 57.081 58.000 -0.304 0.000 1.151 42 F CB 0.011 38.989 39.000 -0.036 0.000 1.066 42 F HN 0.476 nan 8.300 nan 0.000 0.566 43 c N 0.700 118.616 118.600 -1.141 0.000 3.307 43 c HA 0.733 5.355 4.570 0.086 0.000 0.333 43 c C 0.665 174.554 174.090 -0.336 0.000 1.291 43 c CA -0.624 55.376 56.329 -0.549 0.000 1.273 43 c CB 1.113 43.361 42.510 -0.436 0.000 1.580 43 c HN 0.711 nan 8.230 nan 0.000 0.481 44 G N 0.162 108.978 108.800 0.025 0.000 2.535 44 G HA2 0.778 4.790 3.960 0.086 0.000 0.303 44 G HA3 0.778 4.790 3.960 0.086 0.000 0.303 44 G C -0.160 174.772 174.900 0.052 0.000 1.237 44 G CA 0.291 45.487 45.100 0.161 0.000 0.986 44 G HN 1.446 nan 8.290 nan 0.000 0.494 45 G N -1.879 106.987 108.800 0.111 0.000 2.559 45 G HA2 0.523 4.534 3.960 0.086 0.000 0.291 45 G HA3 0.523 4.534 3.960 0.086 0.000 0.291 45 G C -1.351 173.641 174.900 0.154 0.000 1.424 45 G CA -0.336 44.822 45.100 0.097 0.000 0.786 45 G HN 0.862 nan 8.290 nan 0.000 0.485 46 S N -0.489 115.306 115.700 0.158 0.000 2.561 46 S HA 0.508 5.029 4.470 0.086 0.000 0.303 46 S C -0.731 173.976 174.600 0.178 0.000 1.110 46 S CA -0.504 57.821 58.200 0.209 0.000 1.034 46 S CB 1.712 65.018 63.200 0.176 0.000 1.010 46 S HN 0.737 nan 8.310 nan 0.000 0.482 47 L N 4.818 126.163 121.223 0.203 0.000 2.361 47 L HA 0.421 4.812 4.340 0.086 0.000 0.278 47 L C 0.575 177.533 176.870 0.146 0.000 1.113 47 L CA 0.317 55.257 54.840 0.168 0.000 0.849 47 L CB 0.102 42.258 42.059 0.162 0.000 1.155 47 L HN 0.820 nan 8.230 nan 0.000 0.452 48 I N 0.879 121.531 120.570 0.138 0.000 4.187 48 I HA 0.437 4.659 4.170 0.086 0.000 0.326 48 I C -0.038 176.137 176.117 0.097 0.000 1.302 48 I CA -0.182 61.176 61.300 0.096 0.000 1.196 48 I CB 0.035 38.078 38.000 0.072 0.000 1.095 48 I HN 0.671 nan 8.210 nan 0.000 0.411 49 N N -0.016 118.769 118.700 0.142 0.000 3.277 49 N HA 0.117 4.908 4.740 0.086 0.000 0.278 49 N C 0.482 176.073 175.510 0.135 0.000 1.544 49 N CA -0.044 53.085 53.050 0.130 0.000 0.869 49 N CB 0.485 39.052 38.487 0.133 0.000 1.584 49 N HN -0.092 nan 8.380 nan 0.000 0.564 50 S N -1.443 114.321 115.700 0.108 0.000 2.469 50 S HA -0.160 4.361 4.470 0.086 0.000 0.238 50 S C 0.702 175.333 174.600 0.052 0.000 0.998 50 S CA 1.196 59.441 58.200 0.074 0.000 0.957 50 S CB -0.529 62.703 63.200 0.054 0.000 0.764 50 S HN 0.631 nan 8.310 nan 0.000 0.514 51 Q N -1.314 118.532 119.800 0.078 0.000 2.189 51 Q HA 0.294 4.686 4.340 0.086 0.000 0.223 51 Q C -1.138 174.701 176.000 -0.269 0.000 0.828 51 Q CA -0.212 55.535 55.803 -0.093 0.000 0.967 51 Q CB 0.612 29.266 28.738 -0.139 0.000 1.139 51 Q HN 0.620 nan 8.270 nan 0.000 0.497 52 W N 0.324 121.627 121.300 0.006 0.000 3.022 52 W HA 0.543 5.249 4.660 0.076 0.000 0.335 52 W C -0.938 175.591 176.519 0.016 0.000 1.133 52 W CA -0.639 56.706 57.345 0.001 0.000 1.219 52 W CB 1.521 30.968 29.460 -0.022 0.000 1.409 52 W HN -0.358 nan 8.180 nan 0.000 0.507 53 V N 3.310 123.388 119.914 0.272 0.000 2.604 53 V HA 0.532 4.704 4.120 0.086 0.000 0.305 53 V C -0.579 175.635 176.094 0.201 0.000 1.043 53 V CA -1.122 61.291 62.300 0.188 0.000 0.888 53 V CB 1.804 33.694 31.823 0.112 0.000 0.995 53 V HN 0.285 nan 8.190 nan 0.000 0.429 54 V N 3.545 123.554 119.914 0.158 0.000 2.427 54 V HA 0.713 4.884 4.120 0.086 0.000 0.286 54 V C 0.221 176.381 176.094 0.110 0.000 1.034 54 V CA 0.254 62.638 62.300 0.141 0.000 0.893 54 V CB 1.623 33.521 31.823 0.125 0.000 0.982 54 V HN 0.980 nan 8.190 nan 0.000 0.452 55 S N 2.977 118.732 115.700 0.091 0.000 2.903 55 S HA 0.867 5.389 4.470 0.086 0.000 0.314 55 S C -0.571 174.027 174.600 -0.004 0.000 1.177 55 S CA 0.043 58.267 58.200 0.039 0.000 0.859 55 S CB 1.721 64.931 63.200 0.016 0.000 1.265 55 S HN 1.083 nan 8.310 nan 0.000 0.584 56 A N 0.710 123.482 122.820 -0.080 0.000 2.331 56 A HA 0.718 5.090 4.320 0.086 0.000 0.283 56 A C 1.226 178.679 177.584 -0.218 0.000 1.142 56 A CA 0.182 52.123 52.037 -0.159 0.000 0.812 56 A CB 0.288 19.117 19.000 -0.284 0.000 1.074 56 A HN 1.340 nan 8.150 nan 0.000 0.497 57 A N 1.341 123.969 122.820 -0.321 0.000 1.940 57 A HA -0.197 4.174 4.320 0.086 0.000 0.219 57 A C 1.788 179.128 177.584 -0.406 0.000 1.176 57 A CA 1.884 53.597 52.037 -0.539 0.000 0.631 57 A CB -1.048 17.161 19.000 -1.319 0.000 0.814 57 A HN 1.115 nan 8.150 nan 0.000 0.446 58 H N -1.973 116.941 119.070 -0.260 0.000 2.561 58 H HA -0.041 4.569 4.556 0.090 0.000 0.278 58 H C 1.408 176.799 175.328 0.105 0.000 1.014 58 H CA 1.289 57.361 56.048 0.040 0.000 1.211 58 H CB -0.607 29.246 29.762 0.153 0.000 1.365 58 H HN 0.421 nan 8.280 nan 0.000 0.594 59 c N 0.894 119.386 118.600 -0.179 0.000 2.618 59 c HA 0.048 4.669 4.570 0.086 0.000 0.264 59 c C 0.929 175.107 174.090 0.147 0.000 1.334 59 c CA -0.651 55.694 56.329 0.028 0.000 1.731 59 c CB -2.034 40.459 42.510 -0.027 0.000 1.852 59 c HN 0.586 nan 8.230 nan 0.000 0.566 60 Y N 4.270 124.577 120.300 0.012 0.000 2.810 60 Y HA 0.278 4.879 4.550 0.085 0.000 0.332 60 Y C 0.458 176.353 175.900 -0.007 0.000 1.243 60 Y CA 0.534 58.646 58.100 0.021 0.000 1.537 60 Y CB -0.026 38.435 38.460 0.002 0.000 1.265 60 Y HN 0.508 nan 8.280 nan 0.000 0.572 61 K N 2.589 122.317 120.400 -1.120 0.000 2.615 61 K HA 0.611 4.982 4.320 0.086 0.000 0.291 61 K C -1.301 174.784 176.600 -0.859 0.000 1.017 61 K CA -0.709 54.908 56.287 -1.116 0.000 0.882 61 K CB 0.714 32.809 32.500 -0.675 0.000 1.522 61 K HN 0.558 nan 8.250 nan 0.000 0.412 62 S N -0.658 114.726 115.700 -0.527 0.000 2.652 62 S HA 0.582 5.104 4.470 0.086 0.000 0.270 62 S C 0.874 175.352 174.600 -0.202 0.000 1.243 62 S CA 0.010 58.062 58.200 -0.246 0.000 0.999 62 S CB 0.765 63.899 63.200 -0.109 0.000 0.973 62 S HN 1.664 nan 8.310 nan 0.000 0.544 63 G N 0.449 109.175 108.800 -0.124 0.000 2.256 63 G HA2 -0.207 3.805 3.960 0.086 0.000 0.272 63 G HA3 -0.207 3.805 3.960 0.086 0.000 0.272 63 G C -0.194 174.640 174.900 -0.111 0.000 1.076 63 G CA 0.016 45.049 45.100 -0.111 0.000 0.882 63 G HN 0.782 nan 8.290 nan 0.000 0.497 64 I N 0.108 120.633 120.570 -0.075 0.000 2.395 64 I HA 0.279 4.500 4.170 0.086 0.000 0.289 64 I C 0.705 176.790 176.117 -0.054 0.000 1.023 64 I CA -0.168 61.119 61.300 -0.022 0.000 1.350 64 I CB 1.485 39.506 38.000 0.035 0.000 1.409 64 I HN 0.283 nan 8.210 nan 0.000 0.507 65 Q N 5.703 125.453 119.800 -0.082 0.000 2.322 65 Q HA 0.430 4.822 4.340 0.086 0.000 0.265 65 Q C -1.407 174.516 176.000 -0.128 0.000 0.985 65 Q CA -0.711 55.026 55.803 -0.110 0.000 0.849 65 Q CB 2.015 30.654 28.738 -0.166 0.000 1.274 65 Q HN 0.479 nan 8.270 nan 0.000 0.449 66 V N 5.092 124.958 119.914 -0.081 0.000 2.461 66 V HA 0.350 4.522 4.120 0.086 0.000 0.275 66 V C -0.060 176.017 176.094 -0.027 0.000 1.047 66 V CA -0.208 62.055 62.300 -0.062 0.000 0.955 66 V CB 1.126 32.935 31.823 -0.023 0.000 0.988 66 V HN 0.717 nan 8.190 nan 0.000 0.471 67 R N 5.730 126.202 120.500 -0.047 0.000 2.288 67 R HA 0.599 4.991 4.340 0.086 0.000 0.326 67 R C -1.051 175.320 176.300 0.118 0.000 0.959 67 R CA -0.491 55.641 56.100 0.053 0.000 0.834 67 R CB 1.212 31.411 30.300 -0.169 0.000 1.157 67 R HN 0.588 nan 8.270 nan 0.000 0.470 68 L N 0.577 121.903 121.223 0.172 0.000 2.352 68 L HA 0.519 4.910 4.340 0.086 0.000 0.269 68 L C 1.277 178.224 176.870 0.127 0.000 1.034 68 L CA -0.546 54.373 54.840 0.131 0.000 0.806 68 L CB 1.422 43.539 42.059 0.097 0.000 1.244 68 L HN 0.899 nan 8.230 nan 0.000 0.447 69 G N 0.177 109.042 108.800 0.107 0.000 2.160 69 G HA2 -0.201 3.811 3.960 0.086 0.000 0.251 69 G HA3 -0.201 3.811 3.960 0.086 0.000 0.251 69 G C 0.117 175.084 174.900 0.113 0.000 1.008 69 G CA -0.218 44.931 45.100 0.082 0.000 0.724 69 G HN 0.585 nan 8.290 nan 0.000 0.514 70 E N -0.259 120.050 120.200 0.182 0.000 2.313 70 E HA 0.396 4.797 4.350 0.086 0.000 0.276 70 E C 0.736 177.534 176.600 0.329 0.000 1.031 70 E CA -0.074 56.454 56.400 0.213 0.000 0.857 70 E CB 1.705 31.464 29.700 0.099 0.000 1.040 70 E HN 0.339 nan 8.360 nan 0.000 0.408 71 D N 1.216 121.770 120.400 0.255 0.000 3.061 71 D HA -0.065 4.626 4.640 0.086 0.000 0.243 71 D C 0.029 176.541 176.300 0.353 0.000 1.572 71 D CA -0.086 54.092 54.000 0.296 0.000 1.269 71 D CB 0.217 41.103 40.800 0.143 0.000 1.023 71 D HN 0.231 nan 8.370 nan 0.000 0.280 72 N N 1.144 119.954 118.700 0.183 0.000 2.416 72 N HA 0.033 4.825 4.740 0.086 0.000 0.265 72 N C 1.137 176.658 175.510 0.018 0.000 1.195 72 N CA 0.008 53.133 53.050 0.125 0.000 0.943 72 N CB 0.457 38.993 38.487 0.081 0.000 1.115 72 N HN 0.429 nan 8.380 nan 0.000 0.481 73 I N 0.571 121.063 120.570 -0.129 0.000 3.291 73 I HA 0.026 4.248 4.170 0.086 0.000 0.279 73 I C 0.484 176.513 176.117 -0.147 0.000 1.294 73 I CA 0.736 61.852 61.300 -0.306 0.000 1.428 73 I CB -0.181 37.380 38.000 -0.732 0.000 1.070 73 I HN 0.332 nan 8.210 nan 0.000 0.478 74 N N -0.005 118.659 118.700 -0.061 0.000 2.205 74 N HA 0.268 5.060 4.740 0.086 0.000 0.201 74 N C -0.704 174.812 175.510 0.010 0.000 1.128 74 N CA -0.136 52.902 53.050 -0.021 0.000 0.867 74 N CB 1.308 39.792 38.487 -0.005 0.000 0.996 74 N HN 0.092 nan 8.380 nan 0.000 0.503 75 V N 1.400 121.328 119.914 0.022 0.000 2.686 75 V HA 0.277 4.449 4.120 0.086 0.000 0.306 75 V C -0.238 175.884 176.094 0.047 0.000 1.065 75 V CA -0.905 61.415 62.300 0.034 0.000 0.894 75 V CB 2.265 34.106 31.823 0.031 0.000 1.004 75 V HN -0.259 nan 8.190 nan 0.000 0.424 76 V N 4.358 124.299 119.914 0.044 0.000 2.405 76 V HA 0.213 4.384 4.120 0.086 0.000 0.264 76 V C 0.938 177.035 176.094 0.006 0.000 1.048 76 V CA 0.244 62.561 62.300 0.028 0.000 0.966 76 V CB 0.589 32.416 31.823 0.007 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.477 77 E N 3.375 123.577 120.200 0.004 0.000 2.473 77 E HA 0.298 4.699 4.350 0.086 0.000 0.204 77 E C 1.573 178.167 176.600 -0.011 0.000 0.994 77 E CA 0.638 57.041 56.400 0.005 0.000 0.945 77 E CB 0.871 30.586 29.700 0.024 0.000 0.990 77 E HN 1.003 nan 8.360 nan 0.000 0.493 78 G N 1.253 110.033 108.800 -0.033 0.000 2.260 78 G HA2 -0.157 3.855 3.960 0.086 0.000 0.179 78 G HA3 -0.157 3.855 3.960 0.086 0.000 0.179 78 G C 0.590 175.460 174.900 -0.051 0.000 1.002 78 G CA -0.227 44.846 45.100 -0.045 0.000 0.677 78 G HN 0.097 nan 8.290 nan 0.000 0.486 79 N N 0.677 119.352 118.700 -0.042 0.000 2.177 79 N HA 0.180 4.971 4.740 0.086 0.000 0.218 79 N C 0.027 175.508 175.510 -0.048 0.000 1.182 79 N CA 0.104 53.134 53.050 -0.034 0.000 0.882 79 N CB 0.798 39.282 38.487 -0.005 0.000 1.052 79 N HN 0.505 nan 8.380 nan 0.000 0.519 80 E N 1.209 121.349 120.200 -0.100 0.000 2.398 80 E HA 0.118 4.519 4.350 0.086 0.000 0.263 80 E C -0.151 176.323 176.600 -0.210 0.000 1.046 80 E CA 0.523 56.834 56.400 -0.149 0.000 0.908 80 E CB 0.711 30.201 29.700 -0.350 0.000 0.963 80 E HN 0.073 nan 8.360 nan 0.000 0.431 81 Q N 1.835 121.580 119.800 -0.092 0.000 2.310 81 Q HA 0.365 4.756 4.340 0.086 0.000 0.270 81 Q C -1.218 174.869 176.000 0.144 0.000 1.025 81 Q CA -0.646 55.116 55.803 -0.068 0.000 0.772 81 Q CB 1.209 29.944 28.738 -0.005 0.000 1.253 81 Q HN 0.363 nan 8.270 nan 0.000 0.450 82 F N 3.412 123.344 119.950 -0.031 0.000 2.385 82 F HA 0.536 5.097 4.527 0.057 0.000 0.360 82 F C 0.056 175.832 175.800 -0.040 0.000 1.122 82 F CA -1.244 56.731 58.000 -0.040 0.000 1.090 82 F CB 0.572 39.546 39.000 -0.045 0.000 1.150 82 F HN 0.330 nan 8.300 nan 0.000 0.472 83 I N 2.070 122.723 120.570 0.138 0.000 2.512 83 I HA 0.238 4.460 4.170 0.086 0.000 0.287 83 I C -0.128 175.990 176.117 0.002 0.000 1.069 83 I CA -0.578 60.751 61.300 0.047 0.000 1.056 83 I CB 2.064 40.074 38.000 0.017 0.000 1.229 83 I HN 0.328 nan 8.210 nan 0.000 0.429 84 S N 3.746 119.438 115.700 -0.014 0.000 2.572 84 S HA 0.422 4.943 4.470 0.086 0.000 0.279 84 S C 0.398 174.964 174.600 -0.058 0.000 1.341 84 S CA -0.624 57.553 58.200 -0.039 0.000 1.043 84 S CB 1.122 64.301 63.200 -0.036 0.000 0.887 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 2.027 124.810 122.820 -0.061 0.000 2.440 85 A HA 0.387 4.759 4.320 0.086 0.000 0.251 85 A C 1.255 178.792 177.584 -0.078 0.000 1.089 85 A CA -0.225 51.766 52.037 -0.077 0.000 0.779 85 A CB 0.115 19.085 19.000 -0.050 0.000 1.022 85 A HN 0.910 nan 8.150 nan 0.000 0.492 86 S N 1.288 116.919 115.700 -0.114 0.000 2.470 86 S HA 0.178 4.700 4.470 0.086 0.000 0.222 86 S C 0.470 175.028 174.600 -0.070 0.000 1.024 86 S CA 0.647 58.790 58.200 -0.094 0.000 0.931 86 S CB -0.304 62.824 63.200 -0.120 0.000 0.791 86 S HN 0.981 nan 8.310 nan 0.000 0.513 87 K N -0.212 120.135 120.400 -0.088 0.000 2.578 87 K HA 0.649 5.020 4.320 0.086 0.000 0.269 87 K C -1.696 174.920 176.600 0.026 0.000 0.941 87 K CA -0.614 55.664 56.287 -0.015 0.000 0.847 87 K CB 1.517 34.017 32.500 0.001 0.000 1.397 87 K HN -0.075 nan 8.250 nan 0.000 0.422 88 S N 1.795 117.565 115.700 0.117 0.000 2.513 88 S HA 0.614 5.136 4.470 0.086 0.000 0.299 88 S C -0.783 173.935 174.600 0.196 0.000 1.087 88 S CA -0.822 57.491 58.200 0.187 0.000 1.012 88 S CB 0.686 64.052 63.200 0.276 0.000 1.044 88 S HN 0.516 nan 8.310 nan 0.000 0.485 89 I N 2.651 123.363 120.570 0.237 0.000 2.493 89 I HA 0.293 4.514 4.170 0.086 0.000 0.279 89 I C -0.630 175.653 176.117 0.276 0.000 1.045 89 I CA -0.707 60.736 61.300 0.239 0.000 1.106 89 I CB 1.531 39.693 38.000 0.270 0.000 1.216 89 I HN 0.253 nan 8.210 nan 0.000 0.459 90 V N 5.091 125.087 119.914 0.137 0.000 2.686 90 V HA 0.041 4.212 4.120 0.086 0.000 0.295 90 V C 0.823 176.984 176.094 0.112 0.000 1.055 90 V CA -0.286 62.059 62.300 0.076 0.000 1.050 90 V CB 0.764 32.546 31.823 -0.069 0.000 0.984 90 V HN 0.609 nan 8.190 nan 0.000 0.482 91 H N 7.715 126.711 119.070 -0.124 0.000 3.064 91 H HA -0.006 4.600 4.556 0.084 0.000 0.329 91 H C -1.395 173.823 175.328 -0.184 0.000 1.020 91 H CA -0.819 54.958 56.048 -0.451 0.000 1.402 91 H CB 1.458 30.832 29.762 -0.646 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.108 nan 4.420 nan 0.000 0.218 92 P C 0.654 177.961 177.300 0.012 0.000 1.146 92 P CA 1.105 64.098 63.100 -0.178 0.000 0.813 92 P CB 0.376 31.931 31.700 -0.240 0.000 0.778 93 S N -2.231 113.609 115.700 0.234 0.000 2.602 93 S HA 0.098 4.620 4.470 0.086 0.000 0.240 93 S C 0.166 174.865 174.600 0.165 0.000 0.992 93 S CA -0.605 57.714 58.200 0.198 0.000 0.971 93 S CB -0.736 62.583 63.200 0.198 0.000 0.855 93 S HN 0.091 nan 8.310 nan 0.000 0.481 94 Y N 4.040 124.375 120.300 0.058 0.000 2.632 94 Y HA 0.219 4.823 4.550 0.090 0.000 0.329 94 Y C 0.130 176.019 175.900 -0.017 0.000 1.174 94 Y CA -0.450 57.644 58.100 -0.010 0.000 1.469 94 Y CB 0.152 38.607 38.460 -0.008 0.000 1.242 94 Y HN 0.080 nan 8.280 nan 0.000 0.540 95 N N 3.780 122.126 118.700 -0.591 0.000 2.479 95 N HA 0.073 4.865 4.740 0.086 0.000 0.261 95 N C 0.240 175.200 175.510 -0.918 0.000 0.979 95 N CA 0.274 52.956 53.050 -0.612 0.000 0.930 95 N CB 1.424 39.737 38.487 -0.291 0.000 1.172 95 N HN 0.774 nan 8.380 nan 0.000 0.499 96 S N 2.827 117.984 115.700 -0.905 0.000 2.481 96 S HA -0.048 4.474 4.470 0.086 0.000 0.231 96 S C 1.109 175.531 174.600 -0.296 0.000 0.996 96 S CA 0.657 58.509 58.200 -0.580 0.000 0.942 96 S CB -0.188 62.870 63.200 -0.238 0.000 0.768 96 S HN 0.651 nan 8.310 nan 0.000 0.520 97 N N 1.453 119.984 118.700 -0.282 0.000 2.207 97 N HA -0.037 4.754 4.740 0.086 0.000 0.182 97 N C 1.805 177.155 175.510 -0.268 0.000 1.020 97 N CA 1.560 54.476 53.050 -0.223 0.000 0.858 97 N CB -0.195 38.187 38.487 -0.175 0.000 0.991 97 N HN 0.705 nan 8.380 nan 0.000 0.427 98 T N -1.486 112.902 114.554 -0.276 0.000 3.037 98 T HA 0.240 4.641 4.350 0.086 0.000 0.251 98 T C 0.943 175.439 174.700 -0.341 0.000 1.079 98 T CA -0.092 61.832 62.100 -0.293 0.000 1.067 98 T CB -0.044 68.708 68.868 -0.193 0.000 0.948 98 T HN 0.170 nan 8.240 nan 0.000 0.496 99 L N -0.174 120.886 121.223 -0.273 0.000 4.496 99 L HA -0.175 4.217 4.340 0.086 0.000 0.419 99 L C 0.157 177.056 176.870 0.048 0.000 1.139 99 L CA 0.152 54.941 54.840 -0.085 0.000 0.975 99 L CB -2.519 39.429 42.059 -0.184 0.000 2.099 99 L HN 0.365 nan 8.230 nan 0.000 0.818 100 N N 2.242 120.926 118.700 -0.026 0.000 2.454 100 N HA 0.076 4.868 4.740 0.086 0.000 0.260 100 N C 0.745 176.305 175.510 0.084 0.000 1.218 100 N CA 0.792 53.865 53.050 0.038 0.000 0.904 100 N CB 0.238 38.719 38.487 -0.009 0.000 1.065 100 N HN 0.257 nan 8.380 nan 0.000 0.462 101 N N 1.049 119.795 118.700 0.077 0.000 2.780 101 N HA -0.217 4.574 4.740 0.086 0.000 0.247 101 N C -1.285 174.194 175.510 -0.051 0.000 1.076 101 N CA 0.411 53.410 53.050 -0.085 0.000 0.688 101 N CB -1.139 37.212 38.487 -0.227 0.000 0.957 101 N HN 0.647 nan 8.380 nan 0.000 0.551 102 D N 1.354 121.773 120.400 0.032 0.000 2.545 102 D HA 0.403 5.095 4.640 0.086 0.000 0.227 102 D C 0.055 176.253 176.300 -0.170 0.000 1.150 102 D CA 0.138 54.149 54.000 0.018 0.000 1.046 102 D CB -0.229 40.699 40.800 0.213 0.000 1.098 102 D HN 0.507 nan 8.370 nan 0.000 0.502 103 I N 1.982 122.377 120.570 -0.292 0.000 2.752 103 I HA 0.409 4.631 4.170 0.086 0.000 0.295 103 I C -1.812 174.259 176.117 -0.076 0.000 1.219 103 I CA -0.859 60.309 61.300 -0.221 0.000 1.030 103 I CB 1.767 39.512 38.000 -0.426 0.000 1.259 103 I HN 0.146 nan 8.210 nan 0.000 0.423 104 M N 7.560 127.210 119.600 0.083 0.000 2.470 104 M HA 0.539 5.070 4.480 0.086 0.000 0.285 104 M C -2.296 174.168 176.300 0.272 0.000 1.213 104 M CA -0.631 54.794 55.300 0.209 0.000 0.901 104 M CB 2.344 35.002 32.600 0.097 0.000 1.718 104 M HN 0.540 nan 8.290 nan 0.000 0.469 105 L N 4.386 125.807 121.223 0.329 0.000 2.325 105 L HA 0.648 5.039 4.340 0.086 0.000 0.278 105 L C -1.050 176.026 176.870 0.343 0.000 1.023 105 L CA -0.673 54.352 54.840 0.309 0.000 0.811 105 L CB 2.038 44.209 42.059 0.187 0.000 1.249 105 L HN 0.662 nan 8.230 nan 0.000 0.431 106 I N 2.925 123.683 120.570 0.313 0.000 2.466 106 I HA 0.334 4.556 4.170 0.086 0.000 0.289 106 I C -0.377 175.675 176.117 -0.109 0.000 1.026 106 I CA -0.612 60.761 61.300 0.121 0.000 1.078 106 I CB 2.004 40.047 38.000 0.071 0.000 1.249 106 I HN 0.495 nan 8.210 nan 0.000 0.429 107 K N 6.908 127.017 120.400 -0.487 0.000 2.156 107 K HA 0.576 4.947 4.320 0.086 0.000 0.271 107 K C -0.903 175.401 176.600 -0.492 0.000 0.995 107 K CA -0.583 55.099 56.287 -1.009 0.000 0.890 107 K CB 1.059 32.687 32.500 -1.454 0.000 1.073 107 K HN 0.548 nan 8.250 nan 0.000 0.454 108 L N 4.718 125.685 121.223 -0.428 0.000 2.371 108 L HA 0.177 4.569 4.340 0.086 0.000 0.272 108 L C 1.387 178.133 176.870 -0.205 0.000 1.124 108 L CA -0.287 54.414 54.840 -0.230 0.000 0.816 108 L CB 0.850 42.818 42.059 -0.152 0.000 1.129 108 L HN 0.722 nan 8.230 nan 0.000 0.448 109 K N 0.810 121.132 120.400 -0.131 0.000 2.209 109 K HA -0.081 4.291 4.320 0.086 0.000 0.204 109 K C 0.492 177.044 176.600 -0.081 0.000 1.048 109 K CA 1.065 57.293 56.287 -0.099 0.000 0.940 109 K CB 0.090 32.552 32.500 -0.064 0.000 0.729 109 K HN 0.784 nan 8.250 nan 0.000 0.451 110 S N -1.058 114.599 115.700 -0.072 0.000 2.569 110 S HA 0.631 5.152 4.470 0.086 0.000 0.280 110 S C -0.795 173.775 174.600 -0.050 0.000 1.111 110 S CA -1.204 56.966 58.200 -0.051 0.000 0.887 110 S CB 2.070 65.252 63.200 -0.031 0.000 1.095 110 S HN 0.108 nan 8.310 nan 0.000 0.476 111 A N 1.478 124.277 122.820 -0.034 0.000 2.488 111 A HA 0.662 5.034 4.320 0.086 0.000 0.249 111 A C 0.828 178.408 177.584 -0.007 0.000 1.083 111 A CA -0.057 51.969 52.037 -0.019 0.000 0.768 111 A CB -0.673 18.326 19.000 -0.002 0.000 1.017 111 A HN 1.710 nan 8.150 nan 0.000 0.496 112 A N 2.870 125.692 122.820 0.003 0.000 2.498 112 A HA 0.451 4.822 4.320 0.086 0.000 0.239 112 A C 0.759 178.353 177.584 0.016 0.000 1.068 112 A CA 0.052 52.097 52.037 0.014 0.000 0.766 112 A CB -0.105 18.913 19.000 0.030 0.000 1.003 112 A HN 0.943 nan 8.150 nan 0.000 0.497 113 S N 1.921 117.627 115.700 0.011 0.000 2.422 113 S HA 0.352 4.873 4.470 0.086 0.000 0.283 113 S C -0.033 174.579 174.600 0.019 0.000 1.163 113 S CA -0.204 58.002 58.200 0.011 0.000 1.054 113 S CB -0.211 62.989 63.200 0.001 0.000 0.967 113 S HN 0.485 nan 8.310 nan 0.000 0.499 114 L N 4.777 126.015 121.223 0.025 0.000 2.326 114 L HA 0.474 4.865 4.340 0.086 0.000 0.278 114 L C 0.338 177.224 176.870 0.026 0.000 1.092 114 L CA -0.473 54.386 54.840 0.033 0.000 0.810 114 L CB 0.391 42.474 42.059 0.041 0.000 1.153 114 L HN 0.716 nan 8.230 nan 0.000 0.439 115 N N -0.923 117.794 118.700 0.028 0.000 3.344 115 N HA 0.170 4.962 4.740 0.086 0.000 0.296 115 N C 0.314 175.841 175.510 0.028 0.000 1.571 115 N CA -0.261 52.802 53.050 0.023 0.000 0.844 115 N CB 0.505 39.001 38.487 0.015 0.000 1.718 115 N HN 0.310 nan 8.380 nan 0.000 0.589 116 S N -0.815 114.899 115.700 0.023 0.000 2.419 116 S HA -0.078 4.444 4.470 0.086 0.000 0.233 116 S C 1.216 175.830 174.600 0.025 0.000 1.016 116 S CA 0.708 58.923 58.200 0.025 0.000 0.974 116 S CB -0.421 62.791 63.200 0.019 0.000 0.786 116 S HN 0.560 nan 8.310 nan 0.000 0.492 117 R N 0.003 120.515 120.500 0.020 0.000 2.308 117 R HA 0.349 4.741 4.340 0.086 0.000 0.202 117 R C -0.676 175.637 176.300 0.021 0.000 0.898 117 R CA 0.156 56.265 56.100 0.015 0.000 1.046 117 R CB 0.665 30.972 30.300 0.012 0.000 1.026 117 R HN 0.261 nan 8.270 nan 0.000 0.512 118 V N 1.207 121.140 119.914 0.032 0.000 2.419 118 V HA 0.631 4.803 4.120 0.086 0.000 0.287 118 V C -0.782 175.350 176.094 0.062 0.000 1.017 118 V CA -0.763 61.566 62.300 0.047 0.000 0.844 118 V CB 1.373 33.221 31.823 0.042 0.000 1.011 118 V HN 0.182 nan 8.190 nan 0.000 0.429 119 A N 3.421 126.295 122.820 0.089 0.000 2.549 119 A HA 0.898 5.269 4.320 0.086 0.000 0.297 119 A C -0.077 177.599 177.584 0.154 0.000 1.061 119 A CA -0.424 51.678 52.037 0.108 0.000 0.690 119 A CB 1.957 21.022 19.000 0.108 0.000 1.287 119 A HN 0.929 nan 8.150 nan 0.000 0.402 120 S N 0.433 116.207 115.700 0.124 0.000 2.603 120 S HA 0.608 5.130 4.470 0.086 0.000 0.268 120 S C -0.108 174.552 174.600 0.100 0.000 1.317 120 S CA -0.244 58.028 58.200 0.121 0.000 1.012 120 S CB 0.830 64.081 63.200 0.084 0.000 0.926 120 S HN 1.204 nan 8.310 nan 0.000 0.539 121 I N 1.325 121.914 120.570 0.031 0.000 2.412 121 I HA 0.406 4.627 4.170 0.086 0.000 0.296 121 I C -0.034 176.031 176.117 -0.087 0.000 0.987 121 I CA -0.130 61.090 61.300 -0.133 0.000 1.180 121 I CB 1.680 39.366 38.000 -0.523 0.000 1.340 121 I HN 0.783 nan 8.210 nan 0.000 0.455 122 S N 6.793 122.445 115.700 -0.081 0.000 2.560 122 S HA 0.358 4.880 4.470 0.086 0.000 0.284 122 S C -0.024 174.545 174.600 -0.052 0.000 1.327 122 S CA -0.407 57.764 58.200 -0.049 0.000 1.055 122 S CB 0.171 63.347 63.200 -0.040 0.000 0.868 122 S HN 0.466 nan 8.310 nan 0.000 0.506 123 L N 4.287 125.494 121.223 -0.026 0.000 2.418 123 L HA 0.368 4.759 4.340 0.086 0.000 0.265 123 L C -1.842 175.022 176.870 -0.010 0.000 1.143 123 L CA -1.998 52.836 54.840 -0.009 0.000 0.809 123 L CB 0.164 42.226 42.059 0.005 0.000 1.124 123 L HN 0.394 nan 8.230 nan 0.000 0.456 124 P HA 0.106 nan 4.420 nan 0.000 0.274 124 P C 0.097 177.394 177.300 -0.005 0.000 1.237 124 P CA -0.360 62.734 63.100 -0.009 0.000 0.793 124 P CB 0.829 32.525 31.700 -0.008 0.000 0.977 125 T N -3.205 111.342 114.554 -0.013 0.000 2.990 125 T HA 0.190 4.591 4.350 0.086 0.000 0.250 125 T C 0.689 175.380 174.700 -0.014 0.000 1.041 125 T CA 0.160 62.253 62.100 -0.011 0.000 1.010 125 T CB -0.274 68.586 68.868 -0.013 0.000 1.003 125 T HN 0.593 nan 8.240 nan 0.000 0.499 126 S N -0.397 115.290 115.700 -0.021 0.000 2.607 126 S HA 0.617 5.139 4.470 0.086 0.000 0.273 126 S C -0.425 174.151 174.600 -0.040 0.000 1.148 126 S CA -1.011 57.172 58.200 -0.028 0.000 0.833 126 S CB 1.006 64.188 63.200 -0.030 0.000 1.130 126 S HN 0.343 nan 8.310 nan 0.000 0.470 127 c N 2.007 120.578 118.600 -0.049 0.000 2.657 127 c HA 0.775 5.397 4.570 0.086 0.000 0.404 127 c C 1.398 175.425 174.090 -0.106 0.000 1.291 127 c CA -0.014 56.270 56.329 -0.076 0.000 2.218 127 c CB -0.292 42.175 42.510 -0.071 0.000 2.687 127 c HN 1.056 nan 8.230 nan 0.000 0.634 128 A N 2.471 125.190 122.820 -0.169 0.000 2.286 128 A HA 0.639 5.011 4.320 0.086 0.000 0.286 128 A C 0.155 177.622 177.584 -0.196 0.000 1.097 128 A CA -0.133 51.792 52.037 -0.187 0.000 0.821 128 A CB 0.329 19.182 19.000 -0.245 0.000 1.076 128 A HN 0.878 nan 8.150 nan 0.000 0.490 129 S N -0.006 115.603 115.700 -0.151 0.000 2.593 129 S HA 0.626 5.147 4.470 0.086 0.000 0.297 129 S C 0.415 174.940 174.600 -0.125 0.000 1.112 129 S CA -0.086 58.042 58.200 -0.121 0.000 1.043 129 S CB 1.533 64.685 63.200 -0.078 0.000 1.054 129 S HN 1.354 nan 8.310 nan 0.000 0.516 130 A N 0.821 123.584 122.820 -0.095 0.000 2.587 130 A HA 0.448 4.820 4.320 0.086 0.000 0.235 130 A C 1.517 179.064 177.584 -0.061 0.000 1.044 130 A CA 0.641 52.637 52.037 -0.068 0.000 0.754 130 A CB -1.155 17.823 19.000 -0.036 0.000 0.968 130 A HN 1.868 nan 8.150 nan 0.000 0.509 131 G N 1.716 110.479 108.800 -0.061 0.000 2.234 131 G HA2 -0.207 3.805 3.960 0.086 0.000 0.235 131 G HA3 -0.207 3.805 3.960 0.086 0.000 0.235 131 G C 0.493 175.360 174.900 -0.056 0.000 0.997 131 G CA 0.369 45.438 45.100 -0.052 0.000 0.623 131 G HN 1.317 nan 8.290 nan 0.000 0.514 132 T N 2.048 116.559 114.554 -0.073 0.000 2.888 132 T HA 0.399 4.801 4.350 0.086 0.000 0.301 132 T C 0.361 175.023 174.700 -0.063 0.000 1.001 132 T CA 0.413 62.471 62.100 -0.070 0.000 1.147 132 T CB 1.542 70.353 68.868 -0.095 0.000 0.931 132 T HN 0.484 nan 8.240 nan 0.000 0.541 133 Q N 1.519 121.296 119.800 -0.039 0.000 2.288 133 Q HA 0.375 4.766 4.340 0.086 0.000 0.254 133 Q C -1.045 174.943 176.000 -0.021 0.000 0.932 133 Q CA -0.435 55.355 55.803 -0.022 0.000 0.902 133 Q CB 0.411 29.151 28.738 0.004 0.000 1.203 133 Q HN 0.792 nan 8.270 nan 0.000 0.415 134 c N 2.903 121.494 118.600 -0.014 0.000 2.971 134 c HA 0.602 5.224 4.570 0.086 0.000 0.310 134 c C -0.998 173.103 174.090 0.019 0.000 1.285 134 c CA -0.989 55.334 56.329 -0.011 0.000 1.593 134 c CB 1.299 43.784 42.510 -0.042 0.000 2.076 134 c HN 0.858 nan 8.230 nan 0.000 0.472 135 L N 2.222 123.465 121.223 0.033 0.000 2.305 135 L HA 0.733 5.125 4.340 0.086 0.000 0.284 135 L C -0.857 176.031 176.870 0.029 0.000 1.013 135 L CA 0.001 54.874 54.840 0.056 0.000 0.819 135 L CB 0.422 42.537 42.059 0.093 0.000 1.227 135 L HN 0.582 nan 8.230 nan 0.000 0.417 136 I N 4.226 124.797 120.570 0.002 0.000 2.441 136 I HA 0.641 4.862 4.170 0.086 0.000 0.295 136 I C -0.339 175.750 176.117 -0.047 0.000 0.994 136 I CA -0.354 60.938 61.300 -0.013 0.000 1.144 136 I CB 1.985 39.974 38.000 -0.018 0.000 1.314 136 I HN 0.734 nan 8.210 nan 0.000 0.445 137 S N 3.254 118.922 115.700 -0.053 0.000 2.579 137 S HA 1.003 5.524 4.470 0.086 0.000 0.272 137 S C -0.559 173.934 174.600 -0.178 0.000 1.141 137 S CA -0.708 57.388 58.200 -0.172 0.000 0.843 137 S CB 2.468 65.526 63.200 -0.237 0.000 1.122 137 S HN 1.144 nan 8.310 nan 0.000 0.468 138 G N -0.174 108.429 108.800 -0.328 0.000 2.313 138 G HA2 0.381 4.392 3.960 0.086 0.000 0.296 138 G HA3 0.381 4.392 3.960 0.086 0.000 0.296 138 G C -1.456 173.230 174.900 -0.357 0.000 1.356 138 G CA -0.797 44.134 45.100 -0.282 0.000 0.833 138 G HN 0.641 nan 8.290 nan 0.000 0.552 139 W N 1.273 122.532 121.300 -0.069 0.000 3.067 139 W HA 0.405 5.081 4.660 0.027 0.000 0.417 139 W C 1.037 177.581 176.519 0.042 0.000 1.029 139 W CA -0.101 57.162 57.345 -0.137 0.000 1.992 139 W CB 0.839 30.005 29.460 -0.490 0.000 1.122 139 W HN 0.803 nan 8.180 nan 0.000 0.681 140 G N 1.111 110.063 108.800 0.254 0.000 2.621 140 G HA2 -0.054 3.957 3.960 0.086 0.000 0.271 140 G HA3 -0.054 3.957 3.960 0.086 0.000 0.271 140 G C 0.076 174.957 174.900 -0.032 0.000 1.236 140 G CA -0.434 44.823 45.100 0.262 0.000 0.958 140 G HN -0.059 nan 8.290 nan 0.000 0.512 141 N N -0.754 117.755 118.700 -0.318 0.000 2.356 141 N HA -0.032 4.760 4.740 0.086 0.000 0.252 141 N C 1.511 176.862 175.510 -0.265 0.000 1.241 141 N CA 0.845 53.508 53.050 -0.644 0.000 0.861 141 N CB 0.916 39.104 38.487 -0.498 0.000 1.075 141 N HN 0.490 nan 8.380 nan 0.000 0.461 142 T N -0.815 113.598 114.554 -0.236 0.000 3.069 142 T HA 0.233 4.635 4.350 0.086 0.000 0.252 142 T C 0.207 174.858 174.700 -0.082 0.000 1.053 142 T CA 0.050 62.081 62.100 -0.114 0.000 0.964 142 T CB 0.240 69.060 68.868 -0.080 0.000 1.005 142 T HN 0.197 nan 8.240 nan 0.000 0.532 143 K N 1.888 122.229 120.400 -0.098 0.000 2.207 143 K HA 0.469 4.840 4.320 0.086 0.000 0.255 143 K C 0.809 177.387 176.600 -0.036 0.000 0.941 143 K CA -0.250 56.004 56.287 -0.055 0.000 0.825 143 K CB 1.977 34.448 32.500 -0.048 0.000 1.119 143 K HN 0.217 nan 8.250 nan 0.000 0.430 144 S N -0.458 115.234 115.700 -0.014 0.000 2.503 144 S HA 0.008 4.530 4.470 0.086 0.000 0.217 144 S C 1.527 176.132 174.600 0.008 0.000 0.999 144 S CA 0.480 58.681 58.200 0.002 0.000 0.914 144 S CB 0.311 63.517 63.200 0.010 0.000 0.782 144 S HN 0.437 nan 8.310 nan 0.000 0.520 145 S N 0.595 116.298 115.700 0.004 0.000 2.620 145 S HA 0.495 5.016 4.470 0.086 0.000 0.234 145 S C 1.324 175.930 174.600 0.010 0.000 1.064 145 S CA 0.294 58.500 58.200 0.010 0.000 0.920 145 S CB -0.314 62.891 63.200 0.009 0.000 0.826 145 S HN 0.676 nan 8.310 nan 0.000 0.557 146 G N 0.511 109.313 108.800 0.004 0.000 2.666 146 G HA2 0.464 4.476 3.960 0.086 0.000 0.207 146 G HA3 0.464 4.476 3.960 0.086 0.000 0.207 146 G C -0.946 173.956 174.900 0.003 0.000 1.481 146 G CA 0.022 45.127 45.100 0.009 0.000 1.071 146 G HN 0.355 nan 8.290 nan 0.000 0.572 147 T N -0.337 114.224 114.554 0.011 0.000 3.011 147 T HA 0.555 4.956 4.350 0.086 0.000 0.303 147 T C -1.009 173.695 174.700 0.007 0.000 0.997 147 T CA -0.252 61.853 62.100 0.008 0.000 1.007 147 T CB 1.390 70.329 68.868 0.119 0.000 1.017 147 T HN 0.591 nan 8.240 nan 0.000 0.443 148 S N 2.842 118.479 115.700 -0.105 0.000 2.668 148 S HA 0.595 5.117 4.470 0.086 0.000 0.277 148 S C -1.756 172.741 174.600 -0.171 0.000 1.170 148 S CA -0.591 57.587 58.200 -0.037 0.000 0.994 148 S CB 0.554 63.742 63.200 -0.020 0.000 1.051 148 S HN 0.558 nan 8.310 nan 0.000 0.484 149 Y N 4.914 125.246 120.300 0.054 0.000 2.328 149 Y HA 0.483 5.083 4.550 0.082 0.000 0.337 149 Y C -1.598 174.343 175.900 0.069 0.000 1.008 149 Y CA -1.478 56.665 58.100 0.071 0.000 1.129 149 Y CB 1.178 39.686 38.460 0.081 0.000 1.185 149 Y HN 0.519 nan 8.280 nan 0.000 0.476 150 P HA 0.159 nan 4.420 nan 0.000 0.278 150 P C -0.467 176.956 177.300 0.206 0.000 1.258 150 P CA -0.281 62.906 63.100 0.146 0.000 0.811 150 P CB 1.754 33.509 31.700 0.092 0.000 1.063 151 D N -0.627 119.873 120.400 0.166 0.000 2.277 151 D HA 0.027 4.718 4.640 0.086 0.000 0.209 151 D C 0.825 177.293 176.300 0.279 0.000 0.970 151 D CA 0.809 54.906 54.000 0.161 0.000 0.874 151 D CB 0.314 41.170 40.800 0.093 0.000 0.982 151 D HN 0.261 nan 8.370 nan 0.000 0.504 152 V N -0.201 119.857 119.914 0.240 0.000 2.973 152 V HA 0.409 4.581 4.120 0.086 0.000 0.314 152 V C 0.090 176.224 176.094 0.066 0.000 1.066 152 V CA -1.210 61.235 62.300 0.242 0.000 1.021 152 V CB 1.684 33.568 31.823 0.102 0.000 1.076 152 V HN -0.124 nan 8.190 nan 0.000 0.462 153 L N 3.092 124.225 121.223 -0.151 0.000 2.410 153 L HA 0.405 4.796 4.340 0.086 0.000 0.273 153 L C 0.212 176.797 176.870 -0.474 0.000 1.152 153 L CA 0.607 54.994 54.840 -0.756 0.000 0.855 153 L CB -0.053 41.514 42.059 -0.820 0.000 1.129 153 L HN 0.736 nan 8.230 nan 0.000 0.463 154 K N 4.048 124.147 120.400 -0.502 0.000 2.156 154 K HA 0.527 4.899 4.320 0.086 0.000 0.250 154 K C -1.093 175.241 176.600 -0.443 0.000 0.955 154 K CA -0.430 55.629 56.287 -0.380 0.000 0.855 154 K CB 1.702 34.053 32.500 -0.247 0.000 1.101 154 K HN 0.607 nan 8.250 nan 0.000 0.434 155 c N 1.769 120.013 118.600 -0.593 0.000 2.707 155 c HA 0.658 5.280 4.570 0.086 0.000 0.313 155 c C -1.076 172.686 174.090 -0.546 0.000 1.209 155 c CA -0.825 55.101 56.329 -0.672 0.000 1.635 155 c CB 1.372 43.238 42.510 -1.073 0.000 2.206 155 c HN 0.741 nan 8.230 nan 0.000 0.485 156 L N 2.801 123.914 121.223 -0.184 0.000 2.470 156 L HA 0.522 4.913 4.340 0.086 0.000 0.268 156 L C -0.881 176.085 176.870 0.161 0.000 0.964 156 L CA -0.170 54.711 54.840 0.069 0.000 0.839 156 L CB 1.141 43.246 42.059 0.076 0.000 1.276 156 L HN 0.613 nan 8.230 nan 0.000 0.403 157 K N 4.101 124.666 120.400 0.274 0.000 2.227 157 K HA 0.839 5.210 4.320 0.086 0.000 0.280 157 K C -0.844 175.898 176.600 0.236 0.000 1.041 157 K CA -0.278 56.134 56.287 0.208 0.000 0.905 157 K CB 1.444 34.058 32.500 0.190 0.000 1.068 157 K HN 0.725 nan 8.250 nan 0.000 0.470 158 A N 4.425 127.320 122.820 0.126 0.000 2.520 158 A HA 0.565 4.937 4.320 0.086 0.000 0.298 158 A C -2.794 174.732 177.584 -0.096 0.000 1.051 158 A CA -1.549 50.498 52.037 0.017 0.000 0.690 158 A CB 1.448 20.457 19.000 0.014 0.000 1.281 158 A HN 0.434 nan 8.150 nan 0.000 0.402 159 P HA 0.447 nan 4.420 nan 0.000 0.282 159 P C -0.449 176.780 177.300 -0.119 0.000 1.249 159 P CA -0.210 62.799 63.100 -0.151 0.000 0.806 159 P CB 0.782 32.379 31.700 -0.171 0.000 0.984 160 I N 2.417 122.943 120.570 -0.074 0.000 2.648 160 I HA 0.049 4.271 4.170 0.086 0.000 0.284 160 I C 0.902 177.008 176.117 -0.019 0.000 1.153 160 I CA -0.041 61.246 61.300 -0.022 0.000 1.426 160 I CB 0.002 37.917 38.000 -0.142 0.000 1.381 160 I HN 0.131 nan 8.210 nan 0.000 0.571 161 L N 5.179 126.429 121.223 0.046 0.000 2.375 161 L HA 0.323 4.714 4.340 0.086 0.000 0.268 161 L C 0.644 177.538 176.870 0.040 0.000 1.058 161 L CA -0.680 54.175 54.840 0.026 0.000 0.803 161 L CB 1.414 43.495 42.059 0.037 0.000 1.212 161 L HN 0.680 nan 8.230 nan 0.000 0.451 162 S N -0.781 114.932 115.700 0.022 0.000 2.568 162 S HA -0.010 4.512 4.470 0.086 0.000 0.282 162 S C 0.491 175.121 174.600 0.049 0.000 1.338 162 S CA -0.655 57.560 58.200 0.024 0.000 1.045 162 S CB 0.806 64.015 63.200 0.014 0.000 0.873 162 S HN 0.581 nan 8.310 nan 0.000 0.516 163 D N 2.039 122.469 120.400 0.050 0.000 2.149 163 D HA -0.133 4.559 4.640 0.086 0.000 0.198 163 D C 2.310 178.648 176.300 0.062 0.000 0.990 163 D CA 1.920 55.961 54.000 0.069 0.000 0.839 163 D CB -0.723 40.112 40.800 0.059 0.000 0.948 163 D HN 0.771 nan 8.370 nan 0.000 0.460 164 S N 0.388 116.114 115.700 0.044 0.000 2.368 164 S HA -0.186 4.336 4.470 0.086 0.000 0.225 164 S C 2.123 176.747 174.600 0.040 0.000 1.030 164 S CA 1.772 59.995 58.200 0.038 0.000 0.999 164 S CB -0.605 62.611 63.200 0.026 0.000 0.844 164 S HN 0.310 nan 8.310 nan 0.000 0.459 165 S N 0.592 116.314 115.700 0.036 0.000 2.406 165 S HA -0.100 4.421 4.470 0.086 0.000 0.228 165 S C 2.134 176.760 174.600 0.044 0.000 1.020 165 S CA 0.743 58.960 58.200 0.029 0.000 0.965 165 S CB -1.327 61.885 63.200 0.020 0.000 0.798 165 S HN 0.690 nan 8.310 nan 0.000 0.488 166 c N 2.155 120.799 118.600 0.074 0.000 2.432 166 c HA 0.043 4.664 4.570 0.086 0.000 0.277 166 c C 2.713 176.895 174.090 0.153 0.000 1.249 166 c CA 1.319 57.720 56.329 0.121 0.000 1.725 166 c CB -1.216 41.370 42.510 0.126 0.000 2.028 166 c HN 0.673 nan 8.230 nan 0.000 0.477 167 K N 0.551 121.024 120.400 0.120 0.000 2.097 167 K HA -0.090 4.281 4.320 0.086 0.000 0.206 167 K C 2.248 178.906 176.600 0.096 0.000 1.049 167 K CA 1.771 58.132 56.287 0.124 0.000 0.933 167 K CB -0.223 32.333 32.500 0.092 0.000 0.717 167 K HN 0.429 nan 8.250 nan 0.000 0.442 168 S N 0.745 116.478 115.700 0.055 0.000 2.382 168 S HA -0.134 4.387 4.470 0.086 0.000 0.228 168 S C 2.072 176.660 174.600 -0.019 0.000 1.027 168 S CA 1.212 59.424 58.200 0.021 0.000 0.991 168 S CB -0.176 63.029 63.200 0.009 0.000 0.823 168 S HN 0.443 nan 8.310 nan 0.000 0.469 169 A N -0.085 122.702 122.820 -0.055 0.000 1.929 169 A HA 0.056 4.428 4.320 0.086 0.000 0.216 169 A C 0.413 177.763 177.584 -0.391 0.000 1.176 169 A CA 0.937 52.824 52.037 -0.252 0.000 0.628 169 A CB -0.265 18.538 19.000 -0.327 0.000 0.816 169 A HN 0.531 nan 8.150 nan 0.000 0.444 170 Y N -0.437 119.899 120.300 0.060 0.000 2.658 170 Y HA 0.338 4.940 4.550 0.086 0.000 0.362 170 Y C -2.707 173.259 175.900 0.110 0.000 1.017 170 Y CA -3.265 54.905 58.100 0.117 0.000 1.134 170 Y CB 0.360 38.936 38.460 0.193 0.000 1.144 170 Y HN 0.095 nan 8.280 nan 0.000 0.655 171 P HA 0.057 nan 4.420 nan 0.000 0.262 171 P C 1.034 178.411 177.300 0.129 0.000 1.182 171 P CA 1.523 64.695 63.100 0.120 0.000 0.761 171 P CB 0.720 32.463 31.700 0.072 0.000 0.795 172 G N 2.989 111.853 108.800 0.106 0.000 2.162 172 G HA2 -0.315 3.697 3.960 0.086 0.000 0.260 172 G HA3 -0.315 3.697 3.960 0.086 0.000 0.260 172 G C 0.633 175.582 174.900 0.082 0.000 0.976 172 G CA 0.403 45.549 45.100 0.077 0.000 0.655 172 G HN 0.584 nan 8.290 nan 0.000 0.533 173 Q N -1.084 118.804 119.800 0.147 0.000 2.245 173 Q HA 0.358 4.749 4.340 0.086 0.000 0.250 173 Q C 0.649 176.786 176.000 0.228 0.000 0.830 173 Q CA -0.186 55.708 55.803 0.153 0.000 0.950 173 Q CB 1.123 29.998 28.738 0.227 0.000 1.124 173 Q HN 0.481 nan 8.270 nan 0.000 0.502 174 I N 2.848 123.552 120.570 0.222 0.000 2.312 174 I HA 0.151 4.373 4.170 0.086 0.000 0.291 174 I C 0.807 177.007 176.117 0.138 0.000 1.031 174 I CA 0.132 61.553 61.300 0.201 0.000 1.293 174 I CB 0.492 38.595 38.000 0.172 0.000 1.403 174 I HN 0.092 nan 8.210 nan 0.000 0.484 175 T N 1.567 116.201 114.554 0.134 0.000 2.884 175 T HA 0.238 4.639 4.350 0.086 0.000 0.277 175 T C 1.232 175.990 174.700 0.096 0.000 0.976 175 T CA -0.206 61.951 62.100 0.095 0.000 0.956 175 T CB 1.215 70.131 68.868 0.080 0.000 1.113 175 T HN 0.567 nan 8.240 nan 0.000 0.554 176 S N 0.132 115.873 115.700 0.069 0.000 2.595 176 S HA -0.043 4.479 4.470 0.086 0.000 0.235 176 S C 0.948 175.593 174.600 0.074 0.000 0.974 176 S CA 0.151 58.387 58.200 0.060 0.000 0.942 176 S CB -0.659 62.557 63.200 0.026 0.000 0.766 176 S HN 0.700 nan 8.310 nan 0.000 0.536 177 N N 0.674 119.435 118.700 0.103 0.000 2.235 177 N HA 0.370 5.161 4.740 0.086 0.000 0.209 177 N C -0.448 175.195 175.510 0.222 0.000 1.122 177 N CA 0.226 53.371 53.050 0.158 0.000 0.845 177 N CB 0.358 38.958 38.487 0.189 0.000 1.004 177 N HN 0.513 nan 8.380 nan 0.000 0.499 178 M N 0.361 120.075 119.600 0.191 0.000 2.518 178 M HA 0.461 4.992 4.480 0.086 0.000 0.300 178 M C -1.217 175.218 176.300 0.224 0.000 1.175 178 M CA -1.022 54.368 55.300 0.151 0.000 0.890 178 M CB 2.531 35.200 32.600 0.114 0.000 1.710 178 M HN -0.045 nan 8.290 nan 0.000 0.453 179 F N -0.801 119.191 119.950 0.071 0.000 2.626 179 F HA 0.845 5.421 4.527 0.082 0.000 0.311 179 F C -1.436 174.408 175.800 0.073 0.000 1.088 179 F CA -1.213 56.824 58.000 0.062 0.000 0.949 179 F CB 0.855 39.893 39.000 0.063 0.000 1.322 179 F HN 0.474 nan 8.300 nan 0.000 0.461 180 c N 2.292 121.042 118.600 0.251 0.000 2.370 180 c HA 0.956 5.577 4.570 0.086 0.000 0.354 180 c C 0.228 174.515 174.090 0.329 0.000 1.218 180 c CA 0.040 56.466 56.329 0.162 0.000 2.154 180 c CB 0.363 42.942 42.510 0.115 0.000 2.391 180 c HN 1.069 nan 8.230 nan 0.000 0.540 181 A N 2.020 125.023 122.820 0.304 0.000 2.539 181 A HA 0.985 5.356 4.320 0.086 0.000 0.296 181 A C -0.046 177.602 177.584 0.107 0.000 1.073 181 A CA 0.386 52.526 52.037 0.171 0.000 0.700 181 A CB 1.292 20.326 19.000 0.057 0.000 1.296 181 A HN 2.085 nan 8.150 nan 0.000 0.405 182 G N -0.420 108.318 108.800 -0.103 0.000 2.217 182 G HA2 0.305 4.316 3.960 0.086 0.000 0.173 182 G HA3 0.305 4.316 3.960 0.086 0.000 0.173 182 G C -1.602 172.988 174.900 -0.516 0.000 1.324 182 G CA -0.183 44.810 45.100 -0.178 0.000 1.225 182 G HN 1.342 nan 8.290 nan 0.000 0.494 183 Y N 0.505 120.840 120.300 0.059 0.000 2.332 183 Y HA 0.542 5.142 4.550 0.084 0.000 0.325 183 Y C 1.282 177.199 175.900 0.028 0.000 1.054 183 Y CA -0.782 57.341 58.100 0.039 0.000 1.119 183 Y CB 1.707 40.187 38.460 0.034 0.000 1.168 183 Y HN 0.430 nan 8.280 nan 0.000 0.439 184 L N 2.048 123.344 121.223 0.120 0.000 2.265 184 L HA -0.166 4.226 4.340 0.086 0.000 0.215 184 L C 2.279 179.191 176.870 0.070 0.000 1.117 184 L CA 1.296 56.176 54.840 0.066 0.000 0.782 184 L CB -0.049 42.029 42.059 0.032 0.000 0.914 184 L HN 0.726 nan 8.230 nan 0.000 0.441 185 E N 1.020 121.282 120.200 0.102 0.000 2.347 185 E HA 0.011 4.413 4.350 0.086 0.000 0.196 185 E C 1.036 177.669 176.600 0.055 0.000 1.008 185 E CA 0.869 57.309 56.400 0.067 0.000 0.852 185 E CB -0.084 29.653 29.700 0.061 0.000 0.783 185 E HN 0.348 nan 8.360 nan 0.000 0.505 186 G N -0.432 108.418 108.800 0.084 0.000 2.710 186 G HA2 0.062 4.074 3.960 0.086 0.000 0.668 186 G HA3 0.062 4.074 3.960 0.086 0.000 0.668 186 G C 0.687 175.610 174.900 0.038 0.000 1.320 186 G CA 0.467 45.606 45.100 0.064 0.000 0.860 186 G HN 0.987 nan 8.290 nan 0.000 0.538 187 G N -1.339 107.477 108.800 0.027 0.000 2.241 187 G HA2 -0.141 3.871 3.960 0.086 0.000 0.244 187 G HA3 -0.141 3.871 3.960 0.086 0.000 0.244 187 G C 0.241 175.138 174.900 -0.004 0.000 0.998 187 G CA 1.449 46.547 45.100 -0.002 0.000 0.621 187 G HN 1.423 nan 8.290 nan 0.000 0.519 188 K N 0.555 120.975 120.400 0.033 0.000 2.578 188 K HA 0.605 4.976 4.320 0.086 0.000 0.250 188 K C -1.656 175.051 176.600 0.178 0.000 0.955 188 K CA -0.718 55.609 56.287 0.067 0.000 0.825 188 K CB 2.159 34.629 32.500 -0.051 0.000 1.151 188 K HN 0.152 nan 8.250 nan 0.000 0.432 189 D N 0.466 120.946 120.400 0.134 0.000 2.694 189 D HA 0.146 4.837 4.640 0.086 0.000 0.260 189 D C -0.813 175.555 176.300 0.114 0.000 1.250 189 D CA -0.318 53.768 54.000 0.143 0.000 0.763 189 D CB 1.672 42.537 40.800 0.108 0.000 1.311 189 D HN 0.388 nan 8.370 nan 0.000 0.420 190 S N -0.253 115.531 115.700 0.140 0.000 2.634 190 S HA 0.722 5.244 4.470 0.086 0.000 0.261 190 S C 0.209 174.851 174.600 0.071 0.000 1.271 190 S CA -0.409 57.858 58.200 0.112 0.000 0.985 190 S CB 1.364 64.667 63.200 0.172 0.000 0.968 190 S HN 0.706 nan 8.310 nan 0.000 0.568 191 c N -0.655 117.990 118.600 0.075 0.000 3.293 191 c HA 0.507 5.128 4.570 0.086 0.000 0.362 191 c C -1.345 172.819 174.090 0.123 0.000 1.539 191 c CA -0.512 55.860 56.329 0.071 0.000 1.201 191 c CB 0.726 43.254 42.510 0.029 0.000 1.770 191 c HN 0.992 nan 8.230 nan 0.000 0.440 192 Q N 0.722 120.606 119.800 0.140 0.000 2.304 192 Q HA 0.388 4.780 4.340 0.086 0.000 0.315 192 Q C 1.070 177.266 176.000 0.327 0.000 1.075 192 Q CA 2.283 58.221 55.803 0.224 0.000 0.988 192 Q CB -0.023 28.862 28.738 0.245 0.000 1.146 192 Q HN 1.632 nan 8.270 nan 0.000 0.383 193 G N 2.736 111.745 108.800 0.350 0.000 2.241 193 G HA2 -0.261 3.751 3.960 0.086 0.000 0.244 193 G HA3 -0.261 3.751 3.960 0.086 0.000 0.244 193 G C 0.554 175.709 174.900 0.425 0.000 0.998 193 G CA 0.216 45.582 45.100 0.443 0.000 0.621 193 G HN 0.638 nan 8.290 nan 0.000 0.519 194 D N 1.019 121.595 120.400 0.293 0.000 2.348 194 D HA 0.188 4.880 4.640 0.086 0.000 0.211 194 D C 1.371 177.791 176.300 0.199 0.000 0.998 194 D CA 0.704 54.844 54.000 0.233 0.000 0.873 194 D CB 0.084 40.982 40.800 0.162 0.000 0.925 194 D HN 0.368 nan 8.370 nan 0.000 0.524 195 S N -0.475 115.346 115.700 0.202 0.000 2.558 195 S HA 0.270 4.792 4.470 0.086 0.000 0.293 195 S C 1.560 176.192 174.600 0.053 0.000 1.292 195 S CA 0.866 59.167 58.200 0.168 0.000 1.063 195 S CB 0.879 64.252 63.200 0.288 0.000 0.831 195 S HN 0.480 nan 8.310 nan 0.000 0.499 196 G N 2.108 110.923 108.800 0.024 0.000 2.225 196 G HA2 -0.192 3.820 3.960 0.086 0.000 0.254 196 G HA3 -0.192 3.820 3.960 0.086 0.000 0.254 196 G C 0.431 175.372 174.900 0.068 0.000 0.988 196 G CA 0.002 45.098 45.100 -0.005 0.000 0.625 196 G HN 1.119 nan 8.290 nan 0.000 0.527 197 G N 0.619 109.486 108.800 0.112 0.000 2.621 197 G HA2 0.635 4.646 3.960 0.086 0.000 0.271 197 G HA3 0.635 4.646 3.960 0.086 0.000 0.271 197 G C -2.038 172.949 174.900 0.145 0.000 1.236 197 G CA -0.356 44.825 45.100 0.135 0.000 0.958 197 G HN 0.332 nan 8.290 nan 0.000 0.512 198 P HA 0.346 nan 4.420 nan 0.000 0.282 198 P C -0.842 176.519 177.300 0.102 0.000 1.249 198 P CA -0.426 62.767 63.100 0.156 0.000 0.806 198 P CB 1.875 33.746 31.700 0.286 0.000 0.984 199 V N 3.326 123.274 119.914 0.057 0.000 2.376 199 V HA 0.236 4.407 4.120 0.086 0.000 0.287 199 V C 0.122 176.221 176.094 0.008 0.000 1.015 199 V CA -0.643 61.649 62.300 -0.013 0.000 0.834 199 V CB 1.839 33.602 31.823 -0.100 0.000 1.001 199 V HN 0.264 nan 8.190 nan 0.000 0.428 200 V N 4.174 124.089 119.914 0.002 0.000 2.417 200 V HA 0.479 4.651 4.120 0.086 0.000 0.291 200 V C -0.308 175.770 176.094 -0.026 0.000 1.024 200 V CA -0.326 61.948 62.300 -0.042 0.000 0.861 200 V CB 1.783 33.555 31.823 -0.085 0.000 0.985 200 V HN 0.982 nan 8.190 nan 0.000 0.436 201 c N 2.792 121.364 118.600 -0.047 0.000 2.346 201 c HA 0.500 5.122 4.570 0.086 0.000 0.326 201 c C 0.909 174.973 174.090 -0.044 0.000 1.224 201 c CA -0.848 55.453 56.329 -0.046 0.000 1.408 201 c CB 0.324 42.789 42.510 -0.075 0.000 2.089 201 c HN 1.012 nan 8.230 nan 0.000 0.456 202 S N 1.505 117.189 115.700 -0.027 0.000 3.549 202 S HA -0.121 4.400 4.470 0.086 0.000 0.366 202 S C 1.230 175.814 174.600 -0.026 0.000 1.012 202 S CA 1.586 59.773 58.200 -0.021 0.000 1.141 202 S CB -1.457 61.727 63.200 -0.027 0.000 0.910 202 S HN 2.403 nan 8.310 nan 0.000 0.471 203 G N -0.576 108.206 108.800 -0.029 0.000 2.143 203 G HA2 -0.300 3.712 3.960 0.086 0.000 0.248 203 G HA3 -0.300 3.712 3.960 0.086 0.000 0.248 203 G C -0.237 174.614 174.900 -0.082 0.000 0.991 203 G CA 0.622 45.696 45.100 -0.044 0.000 0.689 203 G HN 0.556 nan 8.290 nan 0.000 0.522 204 K N -0.487 119.862 120.400 -0.087 0.000 2.316 204 K HA 0.580 4.952 4.320 0.086 0.000 0.251 204 K C -0.407 176.131 176.600 -0.103 0.000 0.934 204 K CA -1.355 54.879 56.287 -0.088 0.000 0.802 204 K CB 2.228 34.694 32.500 -0.057 0.000 1.171 204 K HN 0.228 nan 8.250 nan 0.000 0.426 205 L N 3.807 124.968 121.223 -0.103 0.000 2.454 205 L HA 0.059 4.450 4.340 0.086 0.000 0.284 205 L C 0.927 177.805 176.870 0.013 0.000 1.139 205 L CA 0.716 55.514 54.840 -0.071 0.000 0.911 205 L CB 0.174 42.192 42.059 -0.068 0.000 1.262 205 L HN 0.425 nan 8.230 nan 0.000 0.453 206 Q N 3.437 123.256 119.800 0.032 0.000 2.391 206 Q HA 0.370 4.761 4.340 0.086 0.000 0.211 206 Q C 0.591 176.762 176.000 0.284 0.000 0.908 206 Q CA 0.635 56.483 55.803 0.075 0.000 0.920 206 Q CB 1.034 29.736 28.738 -0.059 0.000 1.056 206 Q HN 0.763 nan 8.270 nan 0.000 0.523 207 G N 0.138 109.113 108.800 0.291 0.000 2.672 207 G HA2 0.680 4.692 3.960 0.086 0.000 0.292 207 G HA3 0.680 4.692 3.960 0.086 0.000 0.292 207 G C -1.332 173.683 174.900 0.193 0.000 1.375 207 G CA -0.566 44.743 45.100 0.348 0.000 0.890 207 G HN 0.017 nan 8.290 nan 0.000 0.476 208 I N 0.587 121.272 120.570 0.192 0.000 2.498 208 I HA 0.252 4.473 4.170 0.086 0.000 0.290 208 I C -0.021 176.242 176.117 0.244 0.000 1.032 208 I CA -1.086 60.318 61.300 0.174 0.000 1.073 208 I CB 2.455 40.519 38.000 0.107 0.000 1.251 208 I HN 0.153 nan 8.210 nan 0.000 0.426 209 V N 5.012 125.088 119.914 0.269 0.000 2.475 209 V HA -0.036 4.135 4.120 0.086 0.000 0.292 209 V C 0.847 176.996 176.094 0.092 0.000 1.003 209 V CA 0.796 63.219 62.300 0.206 0.000 1.120 209 V CB 0.622 32.570 31.823 0.209 0.000 0.937 209 V HN 0.981 nan 8.190 nan 0.000 0.476 210 S N 5.165 120.822 115.700 -0.073 0.000 3.066 210 S HA 0.343 4.864 4.470 0.086 0.000 0.235 210 S C -0.009 174.705 174.600 0.189 0.000 0.995 210 S CA 0.041 58.330 58.200 0.147 0.000 0.835 210 S CB 0.552 63.828 63.200 0.126 0.000 0.814 210 S HN 0.885 nan 8.310 nan 0.000 0.594 211 W N -0.133 121.007 121.300 -0.268 0.000 2.937 211 W HA 0.627 5.338 4.660 0.084 0.000 0.360 211 W C -0.613 175.725 176.519 -0.302 0.000 1.215 211 W CA -0.516 56.672 57.345 -0.260 0.000 1.183 211 W CB 0.341 29.645 29.460 -0.260 0.000 1.458 211 W HN 0.554 nan 8.180 nan 0.000 0.574 212 G N 0.017 108.873 108.800 0.094 0.000 2.466 212 G HA2 0.398 4.409 3.960 0.086 0.000 0.291 212 G HA3 0.398 4.409 3.960 0.086 0.000 0.291 212 G C -2.019 173.036 174.900 0.259 0.000 1.460 212 G CA -0.575 44.512 45.100 -0.022 0.000 0.791 212 G HN 0.641 nan 8.290 nan 0.000 0.505 213 S N 0.249 116.159 115.700 0.351 0.000 2.404 213 S HA 0.584 5.106 4.470 0.086 0.000 0.309 213 S C 1.100 175.802 174.600 0.170 0.000 1.076 213 S CA 1.354 59.730 58.200 0.294 0.000 1.095 213 S CB -0.371 63.044 63.200 0.360 0.000 0.972 213 S HN 2.508 nan 8.310 nan 0.000 0.484 214 G N 3.856 112.730 108.800 0.125 0.000 2.601 214 G HA2 -0.229 3.783 3.960 0.086 0.000 0.261 214 G HA3 -0.229 3.783 3.960 0.086 0.000 0.261 214 G C -0.326 174.622 174.900 0.080 0.000 1.289 214 G CA -0.067 45.086 45.100 0.087 0.000 0.920 214 G HN 1.177 nan 8.290 nan 0.000 0.571 215 c N -0.671 117.965 118.600 0.061 0.000 2.609 215 c HA 0.848 5.470 4.570 0.086 0.000 0.313 215 c C 1.146 175.265 174.090 0.049 0.000 1.175 215 c CA 0.739 57.100 56.329 0.053 0.000 1.434 215 c CB 0.561 43.094 42.510 0.039 0.000 2.005 215 c HN 2.706 nan 8.230 nan 0.000 0.471 216 A N 1.861 124.716 122.820 0.059 0.000 2.860 216 A HA -0.175 4.196 4.320 0.086 0.000 0.267 216 A C 0.276 177.890 177.584 0.049 0.000 1.421 216 A CA 0.980 53.053 52.037 0.060 0.000 0.831 216 A CB -1.563 17.463 19.000 0.044 0.000 1.041 216 A HN 0.856 nan 8.150 nan 0.000 0.623 217 Q N 0.053 119.882 119.800 0.048 0.000 2.299 217 Q HA 0.308 4.700 4.340 0.086 0.000 0.246 217 Q C 0.432 176.448 176.000 0.026 0.000 0.935 217 Q CA -0.194 55.630 55.803 0.034 0.000 0.887 217 Q CB 0.791 29.550 28.738 0.035 0.000 1.223 217 Q HN 0.608 nan 8.270 nan 0.000 0.439 218 K N 1.678 122.087 120.400 0.015 0.000 2.484 218 K HA -0.110 4.262 4.320 0.086 0.000 0.280 218 K C -0.310 176.278 176.600 -0.019 0.000 1.013 218 K CA 0.577 56.868 56.287 0.008 0.000 1.029 218 K CB 0.017 32.520 32.500 0.005 0.000 0.902 218 K HN 0.664 nan 8.250 nan 0.000 0.481 219 N N 1.803 120.487 118.700 -0.026 0.000 2.753 219 N HA -0.160 4.631 4.740 0.086 0.000 0.251 219 N C -1.241 174.166 175.510 -0.172 0.000 1.097 219 N CA 0.797 53.801 53.050 -0.078 0.000 0.786 219 N CB -0.298 38.143 38.487 -0.077 0.000 1.137 219 N HN 0.500 nan 8.380 nan 0.000 0.566 220 K N -0.008 120.324 120.400 -0.114 0.000 2.842 220 K HA 0.290 4.661 4.320 0.086 0.000 0.176 220 K C -2.538 174.096 176.600 0.057 0.000 1.080 220 K CA -1.236 54.965 56.287 -0.143 0.000 0.954 220 K CB 1.415 33.890 32.500 -0.042 0.000 1.203 220 K HN 0.146 nan 8.250 nan 0.000 0.611 221 P HA 0.092 nan 4.420 nan 0.000 0.275 221 P C 0.414 177.757 177.300 0.073 0.000 1.266 221 P CA -0.239 62.925 63.100 0.106 0.000 0.793 221 P CB 0.771 32.525 31.700 0.090 0.000 1.074 222 G N -0.464 108.344 108.800 0.013 0.000 2.441 222 G HA2 0.394 4.405 3.960 0.086 0.000 0.243 222 G HA3 0.394 4.405 3.960 0.086 0.000 0.243 222 G C -0.507 174.030 174.900 -0.605 0.000 1.281 222 G CA -0.314 44.615 45.100 -0.285 0.000 0.854 222 G HN 0.323 nan 8.290 nan 0.000 0.560 223 V N 2.218 121.449 119.914 -1.139 0.000 2.459 223 V HA 0.477 4.648 4.120 0.086 0.000 0.295 223 V C -0.934 174.366 176.094 -1.325 0.000 1.029 223 V CA -0.662 60.896 62.300 -1.238 0.000 0.874 223 V CB 1.011 31.654 31.823 -1.968 0.000 0.985 223 V HN 0.636 nan 8.190 nan 0.000 0.438 224 Y N 0.700 120.574 120.300 -0.711 0.000 2.462 224 Y HA 0.475 5.076 4.550 0.084 0.000 0.346 224 Y C 0.758 176.367 175.900 -0.484 0.000 0.976 224 Y CA -0.846 56.849 58.100 -0.675 0.000 1.044 224 Y CB 1.960 39.735 38.460 -1.142 0.000 1.230 224 Y HN 0.559 nan 8.280 nan 0.000 0.455 225 T N 2.712 117.244 114.554 -0.038 0.000 2.888 225 T HA 0.048 4.449 4.350 0.086 0.000 0.301 225 T C 0.083 174.938 174.700 0.259 0.000 1.001 225 T CA -0.408 61.753 62.100 0.102 0.000 1.147 225 T CB 0.162 69.072 68.868 0.070 0.000 0.931 225 T HN 0.396 nan 8.240 nan 0.000 0.541 226 K N 3.893 124.535 120.400 0.403 0.000 2.150 226 K HA 0.220 4.591 4.320 0.086 0.000 0.261 226 K C 1.032 177.899 176.600 0.444 0.000 1.127 226 K CA -0.328 56.267 56.287 0.513 0.000 0.989 226 K CB -0.173 32.573 32.500 0.410 0.000 1.475 226 K HN 0.391 nan 8.250 nan 0.000 0.391 227 V N 3.225 123.381 119.914 0.404 0.000 2.392 227 V HA -0.361 3.811 4.120 0.086 0.000 0.249 227 V C 2.357 178.626 176.094 0.292 0.000 1.059 227 V CA 1.926 64.451 62.300 0.376 0.000 1.051 227 V CB -0.978 30.992 31.823 0.244 0.000 0.658 227 V HN 1.009 nan 8.190 nan 0.000 0.455 228 c N 0.657 119.355 118.600 0.163 0.000 2.410 228 c HA -0.137 4.485 4.570 0.086 0.000 0.281 228 c C 2.370 176.474 174.090 0.023 0.000 1.318 228 c CA 0.800 57.173 56.329 0.073 0.000 1.776 228 c CB -1.725 40.795 42.510 0.017 0.000 1.942 228 c HN 0.579 nan 8.230 nan 0.000 0.508 229 N N 0.462 119.129 118.700 -0.054 0.000 2.453 229 N HA -0.035 4.756 4.740 0.086 0.000 0.183 229 N C 0.879 176.139 175.510 -0.417 0.000 1.041 229 N CA 1.271 54.133 53.050 -0.314 0.000 0.900 229 N CB -0.462 37.677 38.487 -0.579 0.000 0.961 229 N HN 0.785 nan 8.380 nan 0.000 0.443 230 Y N -1.221 119.165 120.300 0.143 0.000 2.481 230 Y HA 0.271 4.873 4.550 0.087 0.000 0.247 230 Y C 1.803 177.864 175.900 0.268 0.000 1.151 230 Y CA -0.294 57.960 58.100 0.257 0.000 1.238 230 Y CB 0.203 38.849 38.460 0.309 0.000 1.179 230 Y HN -0.200 nan 8.280 nan 0.000 0.524 231 V N -0.788 119.269 119.914 0.239 0.000 2.343 231 V HA -0.299 3.872 4.120 0.086 0.000 0.247 231 V C 2.464 178.625 176.094 0.111 0.000 1.051 231 V CA 2.295 64.683 62.300 0.147 0.000 1.036 231 V CB -0.633 31.236 31.823 0.078 0.000 0.654 231 V HN 0.464 nan 8.190 nan 0.000 0.451 232 S N -1.190 114.582 115.700 0.120 0.000 2.359 232 S HA -0.296 4.225 4.470 0.086 0.000 0.224 232 S C 1.685 176.363 174.600 0.130 0.000 1.035 232 S CA 2.238 60.496 58.200 0.096 0.000 1.018 232 S CB -0.504 62.752 63.200 0.092 0.000 0.876 232 S HN 0.747 nan 8.310 nan 0.000 0.448 233 W N 1.753 123.087 121.300 0.057 0.000 2.358 233 W HA -0.036 4.675 4.660 0.085 0.000 0.303 233 W C 1.753 178.272 176.519 -0.000 0.000 1.208 233 W CA 1.430 58.809 57.345 0.056 0.000 1.274 233 W CB -0.570 28.992 29.460 0.170 0.000 1.138 233 W HN 0.322 nan 8.180 nan 0.000 0.515 234 I N 0.952 121.459 120.570 -0.105 0.000 2.127 234 I HA -0.362 3.859 4.170 0.086 0.000 0.241 234 I C 2.511 178.355 176.117 -0.455 0.000 1.075 234 I CA 1.828 62.865 61.300 -0.439 0.000 1.334 234 I CB -0.654 37.266 38.000 -0.134 0.000 1.040 234 I HN -0.062 nan 8.210 nan 0.000 0.405 235 K N 0.516 120.769 120.400 -0.245 0.000 2.057 235 K HA -0.254 4.117 4.320 0.086 0.000 0.207 235 K C 2.144 178.591 176.600 -0.254 0.000 1.049 235 K CA 1.922 58.075 56.287 -0.223 0.000 0.931 235 K CB -0.244 32.188 32.500 -0.114 0.000 0.714 235 K HN 0.436 nan 8.250 nan 0.000 0.440 236 Q N 0.414 120.082 119.800 -0.221 0.000 2.172 236 Q HA -0.060 4.332 4.340 0.086 0.000 0.200 236 Q C 1.739 177.571 176.000 -0.280 0.000 0.964 236 Q CA 1.879 57.570 55.803 -0.187 0.000 0.855 236 Q CB -0.619 28.062 28.738 -0.095 0.000 0.918 236 Q HN -0.003 nan 8.270 nan 0.000 0.444 237 T N 1.216 115.482 114.554 -0.480 0.000 2.708 237 T HA -0.026 4.375 4.350 0.086 0.000 0.266 237 T C 1.775 176.126 174.700 -0.582 0.000 1.037 237 T CA 1.448 63.204 62.100 -0.573 0.000 1.146 237 T CB -0.281 68.006 68.868 -0.969 0.000 0.865 237 T HN 0.260 nan 8.240 nan 0.000 0.435 238 I N 1.406 121.508 120.570 -0.781 0.000 2.208 238 I HA -0.207 4.014 4.170 0.086 0.000 0.245 238 I C 2.829 178.747 176.117 -0.330 0.000 1.097 238 I CA 1.116 61.906 61.300 -0.851 0.000 1.363 238 I CB -0.423 37.031 38.000 -0.911 0.000 1.051 238 I HN 0.196 nan 8.210 nan 0.000 0.413 239 A N -0.768 121.903 122.820 -0.248 0.000 2.070 239 A HA -0.114 4.257 4.320 0.086 0.000 0.220 239 A C 2.168 179.715 177.584 -0.062 0.000 1.159 239 A CA 1.756 53.722 52.037 -0.119 0.000 0.656 239 A CB -0.260 18.677 19.000 -0.106 0.000 0.800 239 A HN 0.383 nan 8.150 nan 0.000 0.453 240 S N -0.451 115.206 115.700 -0.072 0.000 2.730 240 S HA 0.239 4.760 4.470 0.086 0.000 0.244 240 S C 0.121 174.740 174.600 0.032 0.000 1.022 240 S CA -0.622 57.567 58.200 -0.019 0.000 1.014 240 S CB -0.005 63.176 63.200 -0.031 0.000 0.963 240 S HN 0.577 nan 8.310 nan 0.000 0.540 241 N N 0.000 118.753 118.700 0.089 0.000 1.763 241 N HA 0.000 4.791 4.740 0.086 0.000 0.220 241 N CA 0.000 53.184 53.050 0.223 0.000 0.885 241 N CB 0.000 38.675 38.487 0.314 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667