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 1cbw_1_G DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.151 124.063 119.914 -0.003 0.000 2.384 17 V HA 0.392 4.514 4.120 0.003 0.000 0.287 17 V C 0.506 176.600 176.094 -0.001 0.000 1.020 17 V CA -0.245 62.060 62.300 0.008 0.000 0.850 17 V CB 1.245 33.082 31.823 0.023 0.000 0.987 17 V HN 0.961 nan 8.190 nan 0.000 0.436 18 N N 3.275 121.976 118.700 0.001 0.000 2.776 18 N HA -0.139 4.603 4.740 0.003 0.000 0.249 18 N C 0.439 175.944 175.510 -0.009 0.000 1.111 18 N CA 1.023 54.073 53.050 -0.001 0.000 0.711 18 N CB -0.853 37.636 38.487 0.002 0.000 1.065 18 N HN 0.966 nan 8.380 nan 0.000 0.556 19 G N -0.435 108.354 108.800 -0.018 0.000 2.546 19 G HA2 0.455 4.416 3.960 0.003 0.000 0.239 19 G HA3 0.455 4.416 3.960 0.003 0.000 0.239 19 G C -0.522 174.369 174.900 -0.016 0.000 1.476 19 G CA 0.194 45.278 45.100 -0.027 0.000 1.064 19 G HN 0.417 nan 8.290 nan 0.000 0.561 20 E N -1.193 118.997 120.200 -0.017 0.000 2.366 20 E HA 0.254 4.606 4.350 0.003 0.000 0.278 20 E C -1.291 175.315 176.600 0.009 0.000 0.923 20 E CA -0.579 55.824 56.400 0.005 0.000 0.761 20 E CB 2.211 31.924 29.700 0.021 0.000 1.231 20 E HN 0.432 nan 8.360 nan 0.000 0.443 21 E N 1.773 121.989 120.200 0.028 0.000 2.338 21 E HA 0.429 4.781 4.350 0.003 0.000 0.272 21 E C -0.862 175.806 176.600 0.114 0.000 1.029 21 E CA -0.222 56.209 56.400 0.052 0.000 0.872 21 E CB 1.014 30.757 29.700 0.072 0.000 1.015 21 E HN 0.508 nan 8.360 nan 0.000 0.417 22 A N 3.467 126.391 122.820 0.173 0.000 2.304 22 A HA 0.302 4.623 4.320 0.003 0.000 0.271 22 A C -0.428 177.287 177.584 0.218 0.000 1.091 22 A CA -0.657 51.528 52.037 0.246 0.000 0.812 22 A CB 0.964 20.174 19.000 0.350 0.000 1.056 22 A HN 0.499 nan 8.150 nan 0.000 0.489 23 V N 3.373 123.308 119.914 0.034 0.000 2.470 23 V HA 0.158 4.280 4.120 0.003 0.000 0.276 23 V C -2.002 173.943 176.094 -0.247 0.000 1.040 23 V CA -0.960 61.268 62.300 -0.120 0.000 1.008 23 V CB 0.587 32.307 31.823 -0.171 0.000 0.990 23 V HN 0.746 nan 8.190 nan 0.000 0.477 24 P HA 0.003 nan 4.420 nan 0.000 0.263 24 P C 1.038 178.091 177.300 -0.410 0.000 1.162 24 P CA 1.693 64.264 63.100 -0.882 0.000 0.758 24 P CB 0.301 31.356 31.700 -1.075 0.000 0.773 25 G N 2.667 111.321 108.800 -0.243 0.000 2.186 25 G HA2 -0.339 3.623 3.960 0.003 0.000 0.266 25 G HA3 -0.339 3.623 3.960 0.003 0.000 0.266 25 G C 1.015 175.729 174.900 -0.310 0.000 0.982 25 G CA 0.728 45.707 45.100 -0.202 0.000 0.670 25 G HN 0.610 nan 8.290 nan 0.000 0.533 26 S N -2.035 113.407 115.700 -0.429 0.000 2.562 26 S HA 0.206 4.678 4.470 0.003 0.000 0.221 26 S C 0.584 174.487 174.600 -1.162 0.000 0.975 26 S CA 0.511 58.273 58.200 -0.730 0.000 0.918 26 S CB -0.162 62.559 63.200 -0.797 0.000 0.772 26 S HN 0.630 nan 8.310 nan 0.000 0.531 27 W N 2.223 123.208 121.300 -0.526 0.000 1.890 27 W HA 0.412 5.074 4.660 0.003 0.000 0.293 27 W C -2.076 173.889 176.519 -0.924 0.000 0.895 27 W CA -2.019 54.725 57.345 -1.001 0.000 1.968 27 W CB 1.033 30.088 29.460 -0.675 0.000 2.198 27 W HN 0.051 nan 8.180 nan 0.000 0.401 28 P HA -0.225 nan 4.420 nan 0.000 0.219 28 P C 1.115 178.307 177.300 -0.180 0.000 1.146 28 P CA 1.871 64.770 63.100 -0.334 0.000 0.808 28 P CB 0.047 31.583 31.700 -0.273 0.000 0.779 29 W N 0.880 122.202 121.300 0.037 0.000 2.465 29 W HA 0.084 4.745 4.660 0.002 0.000 0.268 29 W C 0.992 177.547 176.519 0.060 0.000 1.242 29 W CA -0.188 57.169 57.345 0.020 0.000 1.248 29 W CB -1.943 27.535 29.460 0.030 0.000 1.118 29 W HN -0.053 nan 8.180 nan 0.000 0.587 30 Q N 2.685 122.562 119.800 0.128 0.000 2.262 30 Q HA 0.277 4.619 4.340 0.003 0.000 0.272 30 Q C 0.064 176.193 176.000 0.216 0.000 1.076 30 Q CA -0.160 55.748 55.803 0.176 0.000 0.905 30 Q CB 0.787 29.540 28.738 0.026 0.000 1.182 30 Q HN 0.248 nan 8.270 nan 0.000 0.390 31 V N 1.058 121.111 119.914 0.232 0.000 3.406 31 V HA 0.829 4.951 4.120 0.003 0.000 0.305 31 V C -0.352 175.908 176.094 0.275 0.000 1.136 31 V CA -0.543 61.883 62.300 0.211 0.000 1.011 31 V CB 1.735 33.633 31.823 0.126 0.000 1.221 31 V HN 0.734 nan 8.190 nan 0.000 0.454 32 S N 0.510 116.275 115.700 0.109 0.000 2.776 32 S HA 0.589 5.061 4.470 0.003 0.000 0.284 32 S C -0.976 173.517 174.600 -0.178 0.000 1.160 32 S CA -0.651 57.554 58.200 0.009 0.000 1.051 32 S CB 0.401 63.429 63.200 -0.286 0.000 1.037 32 S HN 0.764 nan 8.310 nan 0.000 0.485 33 L N 4.644 125.633 121.223 -0.389 0.000 2.319 33 L HA 0.474 4.816 4.340 0.003 0.000 0.280 33 L C 0.432 176.846 176.870 -0.761 0.000 1.099 33 L CA 0.044 54.546 54.840 -0.563 0.000 0.828 33 L CB 0.759 42.356 42.059 -0.770 0.000 1.150 33 L HN 0.666 nan 8.230 nan 0.000 0.442 34 Q N 1.690 121.308 119.800 -0.303 0.000 2.423 34 Q HA 0.332 4.674 4.340 0.003 0.000 0.278 34 Q C -1.298 174.835 176.000 0.221 0.000 1.097 34 Q CA -1.095 54.678 55.803 -0.049 0.000 0.809 34 Q CB 2.737 31.445 28.738 -0.050 0.000 1.391 34 Q HN 0.624 nan 8.270 nan 0.000 0.428 35 D N 0.064 120.665 120.400 0.335 0.000 2.451 35 D HA 0.015 4.656 4.640 0.003 0.000 0.259 35 D C 0.608 176.989 176.300 0.135 0.000 1.201 35 D CA -0.548 53.601 54.000 0.248 0.000 1.028 35 D CB 0.607 41.531 40.800 0.206 0.000 1.095 35 D HN 0.606 nan 8.370 nan 0.000 0.539 36 K N -1.504 118.947 120.400 0.086 0.000 2.519 36 K HA -0.132 4.189 4.320 0.003 0.000 0.196 36 K C 1.002 177.634 176.600 0.053 0.000 1.041 36 K CA 1.416 57.734 56.287 0.053 0.000 0.954 36 K CB -0.632 31.886 32.500 0.030 0.000 0.774 36 K HN 0.503 nan 8.250 nan 0.000 0.480 37 T N -4.287 110.314 114.554 0.077 0.000 3.069 37 T HA 0.336 4.688 4.350 0.003 0.000 0.252 37 T C 1.337 176.093 174.700 0.093 0.000 1.053 37 T CA 0.172 62.315 62.100 0.072 0.000 0.964 37 T CB 0.544 69.454 68.868 0.069 0.000 1.005 37 T HN 0.443 nan 8.240 nan 0.000 0.532 38 G N 1.061 109.922 108.800 0.103 0.000 2.213 38 G HA2 -0.215 3.747 3.960 0.003 0.000 0.236 38 G HA3 -0.215 3.747 3.960 0.003 0.000 0.236 38 G C -0.140 174.823 174.900 0.104 0.000 0.991 38 G CA -0.206 44.937 45.100 0.072 0.000 0.629 38 G HN 0.616 nan 8.290 nan 0.000 0.517 39 F N 2.961 122.938 119.950 0.045 0.000 2.578 39 F HA 0.531 5.058 4.527 0.001 0.000 0.381 39 F C 0.901 176.777 175.800 0.126 0.000 1.069 39 F CA -0.137 57.911 58.000 0.080 0.000 1.231 39 F CB 0.355 39.412 39.000 0.094 0.000 1.086 39 F HN 0.323 nan 8.300 nan 0.000 0.564 40 H N 7.123 125.814 119.070 -0.632 0.000 2.668 40 H HA 0.230 4.787 4.556 0.002 0.000 0.303 40 H C 0.045 175.121 175.328 -0.420 0.000 1.074 40 H CA -0.276 55.469 56.048 -0.506 0.000 1.406 40 H CB 0.353 29.791 29.762 -0.540 0.000 1.442 40 H HN 0.576 nan 8.280 nan 0.000 0.482 41 F N 1.348 121.062 119.950 -0.393 0.000 2.784 41 F HA 0.451 4.979 4.527 0.002 0.000 0.323 41 F C -0.437 175.204 175.800 -0.265 0.000 1.085 41 F CA -0.751 57.166 58.000 -0.139 0.000 1.196 41 F CB -0.177 38.892 39.000 0.115 0.000 1.053 41 F HN 0.426 nan 8.300 nan 0.000 0.578 42 c N 0.070 118.040 118.600 -1.051 0.000 3.295 42 c HA 0.789 5.360 4.570 0.003 0.000 0.341 42 c C 0.493 174.246 174.090 -0.560 0.000 1.418 42 c CA -0.488 55.482 56.329 -0.598 0.000 1.240 42 c CB 1.259 43.556 42.510 -0.355 0.000 1.562 42 c HN 0.669 nan 8.230 nan 0.000 0.457 43 G N -0.433 108.265 108.800 -0.171 0.000 2.667 43 G HA2 0.845 4.806 3.960 0.003 0.000 0.310 43 G HA3 0.845 4.806 3.960 0.003 0.000 0.310 43 G C -0.533 174.363 174.900 -0.005 0.000 1.259 43 G CA 0.097 45.209 45.100 0.020 0.000 1.019 43 G HN 1.480 nan 8.290 nan 0.000 0.496 44 G N -1.559 107.285 108.800 0.074 0.000 2.547 44 G HA2 0.530 4.492 3.960 0.003 0.000 0.291 44 G HA3 0.530 4.492 3.960 0.003 0.000 0.291 44 G C -1.375 173.607 174.900 0.138 0.000 1.471 44 G CA -0.282 44.862 45.100 0.075 0.000 0.798 44 G HN 0.827 nan 8.290 nan 0.000 0.504 45 S N -0.643 115.140 115.700 0.138 0.000 2.526 45 S HA 0.622 5.093 4.470 0.003 0.000 0.293 45 S C -0.434 174.272 174.600 0.178 0.000 1.092 45 S CA -0.509 57.807 58.200 0.193 0.000 0.980 45 S CB 1.610 64.885 63.200 0.126 0.000 1.048 45 S HN 0.547 nan 8.310 nan 0.000 0.483 46 L N 3.485 124.839 121.223 0.219 0.000 2.305 46 L HA 0.446 4.787 4.340 0.003 0.000 0.281 46 L C 0.987 177.965 176.870 0.180 0.000 1.085 46 L CA -0.183 54.777 54.840 0.200 0.000 0.813 46 L CB 0.754 42.918 42.059 0.176 0.000 1.157 46 L HN 0.782 nan 8.230 nan 0.000 0.436 47 I N -0.165 120.524 120.570 0.198 0.000 4.070 47 I HA 0.323 4.495 4.170 0.003 0.000 0.328 47 I C 0.185 176.433 176.117 0.218 0.000 1.298 47 I CA -0.132 61.261 61.300 0.154 0.000 1.173 47 I CB 0.183 38.246 38.000 0.105 0.000 1.051 47 I HN 0.736 nan 8.210 nan 0.000 0.409 48 N N 0.143 119.040 118.700 0.330 0.000 3.428 48 N HA 0.058 4.799 4.740 0.003 0.000 0.332 48 N C -0.347 175.453 175.510 0.483 0.000 1.452 48 N CA -0.434 52.867 53.050 0.418 0.000 0.865 48 N CB 0.347 38.999 38.487 0.274 0.000 1.871 48 N HN -0.105 nan 8.380 nan 0.000 0.474 49 E N -0.835 119.526 120.200 0.269 0.000 2.482 49 E HA 0.221 4.573 4.350 0.003 0.000 0.196 49 E C 0.054 176.729 176.600 0.126 0.000 1.047 49 E CA 0.566 57.057 56.400 0.152 0.000 0.869 49 E CB -0.229 29.383 29.700 -0.147 0.000 0.836 49 E HN 0.460 nan 8.360 nan 0.000 0.520 50 N N -0.955 117.836 118.700 0.151 0.000 2.159 50 N HA 0.074 4.816 4.740 0.003 0.000 0.217 50 N C -0.902 174.413 175.510 -0.325 0.000 1.223 50 N CA 0.079 53.090 53.050 -0.065 0.000 0.896 50 N CB 0.594 39.032 38.487 -0.081 0.000 1.064 50 N HN 0.094 nan 8.380 nan 0.000 0.518 51 W N 1.142 122.499 121.300 0.095 0.000 2.781 51 W HA 0.515 5.176 4.660 0.002 0.000 0.333 51 W C -0.592 175.984 176.519 0.094 0.000 1.047 51 W CA -0.547 56.849 57.345 0.086 0.000 1.236 51 W CB 1.221 30.712 29.460 0.051 0.000 1.394 51 W HN -0.404 nan 8.180 nan 0.000 0.466 52 V N 4.033 124.109 119.914 0.271 0.000 2.483 52 V HA 0.517 4.638 4.120 0.003 0.000 0.295 52 V C -0.487 175.731 176.094 0.207 0.000 1.035 52 V CA -1.114 61.305 62.300 0.198 0.000 0.896 52 V CB 1.634 33.532 31.823 0.124 0.000 0.986 52 V HN 0.330 nan 8.190 nan 0.000 0.447 53 V N 4.447 124.454 119.914 0.155 0.000 2.483 53 V HA 0.798 4.919 4.120 0.003 0.000 0.295 53 V C 0.046 176.185 176.094 0.075 0.000 1.035 53 V CA 0.383 62.754 62.300 0.119 0.000 0.896 53 V CB 2.049 33.920 31.823 0.080 0.000 0.986 53 V HN 1.094 nan 8.190 nan 0.000 0.447 54 T N 4.198 118.785 114.554 0.054 0.000 2.754 54 T HA 0.722 5.074 4.350 0.003 0.000 0.296 54 T C -0.717 173.970 174.700 -0.022 0.000 1.205 54 T CA 0.132 62.237 62.100 0.009 0.000 1.009 54 T CB 1.622 70.487 68.868 -0.005 0.000 1.368 54 T HN 1.138 nan 8.240 nan 0.000 0.509 55 A N 0.808 123.579 122.820 -0.081 0.000 2.401 55 A HA 0.672 4.994 4.320 0.003 0.000 0.259 55 A C 1.547 179.003 177.584 -0.213 0.000 1.103 55 A CA 0.330 52.292 52.037 -0.125 0.000 0.789 55 A CB 0.045 18.939 19.000 -0.176 0.000 1.035 55 A HN 1.198 nan 8.150 nan 0.000 0.491 56 A N 1.351 124.005 122.820 -0.277 0.000 1.972 56 A HA -0.173 4.148 4.320 0.003 0.000 0.219 56 A C 1.816 179.129 177.584 -0.451 0.000 1.169 56 A CA 1.804 53.562 52.037 -0.464 0.000 0.635 56 A CB -0.971 17.472 19.000 -0.929 0.000 0.810 56 A HN 1.112 nan 8.150 nan 0.000 0.446 57 H N -1.703 117.120 119.070 -0.412 0.000 2.545 57 H HA -0.067 4.490 4.556 0.002 0.000 0.282 57 H C 1.723 177.040 175.328 -0.017 0.000 1.020 57 H CA 1.346 57.312 56.048 -0.138 0.000 1.243 57 H CB -0.746 29.036 29.762 0.035 0.000 1.377 57 H HN 0.413 nan 8.280 nan 0.000 0.581 58 c N 1.022 119.391 118.600 -0.384 0.000 2.432 58 c HA 0.119 4.691 4.570 0.003 0.000 0.282 58 c C 1.975 176.058 174.090 -0.012 0.000 1.388 58 c CA 1.010 57.259 56.329 -0.134 0.000 1.777 58 c CB -1.167 41.326 42.510 -0.028 0.000 1.882 58 c HN 0.924 nan 8.230 nan 0.000 0.520 59 G N 0.884 109.655 108.800 -0.049 0.000 2.273 59 G HA2 -0.206 3.755 3.960 0.003 0.000 0.280 59 G HA3 -0.206 3.755 3.960 0.003 0.000 0.280 59 G C 0.019 174.885 174.900 -0.057 0.000 1.047 59 G CA 0.309 45.374 45.100 -0.058 0.000 0.869 59 G HN 0.431 nan 8.290 nan 0.000 0.502 60 V N 0.479 120.415 119.914 0.037 0.000 2.963 60 V HA 0.649 4.770 4.120 0.003 0.000 0.306 60 V C 1.111 177.218 176.094 0.021 0.000 1.077 60 V CA 0.750 63.114 62.300 0.107 0.000 1.124 60 V CB 1.229 33.140 31.823 0.147 0.000 0.987 60 V HN 1.115 nan 8.190 nan 0.000 0.487 61 T N -1.371 113.196 114.554 0.022 0.000 2.812 61 T HA 0.308 4.660 4.350 0.003 0.000 0.294 61 T C 0.874 175.571 174.700 -0.006 0.000 1.159 61 T CA 0.099 62.189 62.100 -0.017 0.000 1.008 61 T CB 1.519 70.365 68.868 -0.037 0.000 1.289 61 T HN 0.812 nan 8.240 nan 0.000 0.514 62 T N -1.181 113.355 114.554 -0.030 0.000 3.098 62 T HA -0.005 4.346 4.350 0.003 0.000 0.266 62 T C 1.648 176.341 174.700 -0.011 0.000 1.145 62 T CA 1.143 63.226 62.100 -0.029 0.000 1.092 62 T CB -0.740 68.100 68.868 -0.046 0.000 0.908 62 T HN 0.473 nan 8.240 nan 0.000 0.526 63 S N 1.101 116.799 115.700 -0.004 0.000 2.527 63 S HA 0.086 4.557 4.470 0.003 0.000 0.222 63 S C 0.697 175.316 174.600 0.033 0.000 0.985 63 S CA -0.108 58.095 58.200 0.005 0.000 0.921 63 S CB -0.086 63.110 63.200 -0.006 0.000 0.772 63 S HN 0.631 nan 8.310 nan 0.000 0.529 64 D N 0.961 121.397 120.400 0.060 0.000 2.433 64 D HA 0.387 5.028 4.640 0.003 0.000 0.255 64 D C -0.289 176.053 176.300 0.069 0.000 1.226 64 D CA 0.027 54.098 54.000 0.118 0.000 1.015 64 D CB 1.010 41.955 40.800 0.241 0.000 1.091 64 D HN -0.086 nan 8.370 nan 0.000 0.527 65 V N 0.705 120.656 119.914 0.061 0.000 2.686 65 V HA 0.204 4.326 4.120 0.003 0.000 0.306 65 V C 0.000 176.085 176.094 -0.015 0.000 1.065 65 V CA -0.891 61.419 62.300 0.017 0.000 0.894 65 V CB 2.160 33.990 31.823 0.012 0.000 1.004 65 V HN 0.229 nan 8.190 nan 0.000 0.424 66 V N 4.656 124.562 119.914 -0.013 0.000 2.567 66 V HA 0.454 4.576 4.120 0.003 0.000 0.289 66 V C -0.150 175.937 176.094 -0.012 0.000 1.049 66 V CA -0.359 61.930 62.300 -0.018 0.000 0.969 66 V CB 1.849 33.677 31.823 0.007 0.000 0.995 66 V HN 0.613 nan 8.190 nan 0.000 0.471 67 V N 4.627 124.529 119.914 -0.021 0.000 2.340 67 V HA 0.602 4.723 4.120 0.003 0.000 0.277 67 V C 0.350 176.457 176.094 0.022 0.000 1.017 67 V CA -0.486 61.804 62.300 -0.018 0.000 0.820 67 V CB 1.265 33.045 31.823 -0.070 0.000 1.028 67 V HN 0.981 nan 8.190 nan 0.000 0.436 68 A N 2.978 125.828 122.820 0.050 0.000 2.316 68 A HA 0.756 5.077 4.320 0.003 0.000 0.284 68 A C 1.341 178.970 177.584 0.076 0.000 1.115 68 A CA 0.480 52.566 52.037 0.081 0.000 0.812 68 A CB 0.764 19.816 19.000 0.087 0.000 1.064 68 A HN 1.965 nan 8.150 nan 0.000 0.489 69 G N 0.405 109.261 108.800 0.093 0.000 2.195 69 G HA2 -0.212 3.749 3.960 0.003 0.000 0.246 69 G HA3 -0.212 3.749 3.960 0.003 0.000 0.246 69 G C 0.302 175.279 174.900 0.128 0.000 0.984 69 G CA 0.543 45.693 45.100 0.084 0.000 0.633 69 G HN 0.977 nan 8.290 nan 0.000 0.525 70 E N -1.282 119.016 120.200 0.163 0.000 2.416 70 E HA 0.637 4.988 4.350 0.003 0.000 0.254 70 E C 0.750 177.612 176.600 0.436 0.000 1.241 70 E CA 0.220 56.740 56.400 0.200 0.000 0.969 70 E CB 0.275 29.988 29.700 0.023 0.000 0.999 70 E HN 0.608 nan 8.360 nan 0.000 0.481 71 F N -0.500 119.612 119.950 0.270 0.000 1.721 71 F HA 0.100 4.629 4.527 0.004 0.000 0.252 71 F C -0.864 175.127 175.800 0.319 0.000 1.228 71 F CA -0.327 57.864 58.000 0.317 0.000 1.311 71 F CB 0.432 39.508 39.000 0.127 0.000 1.923 71 F HN 0.395 nan 8.300 nan 0.000 0.231 72 D N 2.348 122.846 120.400 0.163 0.000 2.479 72 D HA 0.198 4.839 4.640 0.003 0.000 0.218 72 D C 0.619 176.913 176.300 -0.010 0.000 1.131 72 D CA 0.146 54.146 54.000 0.001 0.000 0.916 72 D CB 1.237 42.179 40.800 0.236 0.000 1.022 72 D HN 0.520 nan 8.370 nan 0.000 0.515 73 Q N 1.678 121.404 119.800 -0.123 0.000 2.297 73 Q HA -0.086 4.256 4.340 0.003 0.000 0.208 73 Q C 1.647 177.569 176.000 -0.130 0.000 0.981 73 Q CA 1.120 56.786 55.803 -0.228 0.000 0.876 73 Q CB 0.251 28.715 28.738 -0.457 0.000 0.921 73 Q HN 0.526 nan 8.270 nan 0.000 0.446 74 G N 0.533 109.285 108.800 -0.080 0.000 2.777 74 G HA2 -0.076 3.886 3.960 0.003 0.000 0.211 74 G HA3 -0.076 3.886 3.960 0.003 0.000 0.211 74 G C 0.464 175.357 174.900 -0.011 0.000 1.149 74 G CA 0.220 45.293 45.100 -0.045 0.000 0.785 74 G HN 0.274 nan 8.290 nan 0.000 0.536 75 S N -0.275 115.433 115.700 0.013 0.000 2.410 75 S HA 0.421 4.892 4.470 0.003 0.000 0.304 75 S C 1.044 175.657 174.600 0.021 0.000 1.095 75 S CA 0.164 58.383 58.200 0.032 0.000 1.089 75 S CB 1.663 64.905 63.200 0.070 0.000 0.968 75 S HN -0.025 nan 8.310 nan 0.000 0.480 76 S N 3.179 118.885 115.700 0.010 0.000 2.515 76 S HA -0.034 4.438 4.470 0.003 0.000 0.231 76 S C 1.267 175.874 174.600 0.011 0.000 0.987 76 S CA 0.730 58.932 58.200 0.004 0.000 0.936 76 S CB -0.557 62.643 63.200 0.000 0.000 0.766 76 S HN 0.966 nan 8.310 nan 0.000 0.528 77 S N 1.337 117.048 115.700 0.018 0.000 3.324 77 S HA 0.385 4.856 4.470 0.003 0.000 0.229 77 S C -0.345 174.269 174.600 0.024 0.000 1.417 77 S CA -0.603 57.608 58.200 0.018 0.000 1.211 77 S CB -0.196 63.013 63.200 0.016 0.000 1.157 77 S HN 0.432 nan 8.310 nan 0.000 0.491 78 E N 1.143 121.358 120.200 0.026 0.000 2.238 78 E HA 0.326 4.678 4.350 0.003 0.000 0.267 78 E C -0.758 175.857 176.600 0.025 0.000 0.887 78 E CA -1.029 55.391 56.400 0.034 0.000 0.769 78 E CB 1.135 30.870 29.700 0.059 0.000 1.187 78 E HN 0.089 nan 8.360 nan 0.000 0.416 79 K N 3.450 123.863 120.400 0.023 0.000 2.150 79 K HA 0.283 4.605 4.320 0.003 0.000 0.261 79 K C 0.109 176.726 176.600 0.027 0.000 1.127 79 K CA -0.049 56.250 56.287 0.020 0.000 0.989 79 K CB -0.626 31.882 32.500 0.014 0.000 1.475 79 K HN 0.521 nan 8.250 nan 0.000 0.391 80 I N -1.531 119.054 120.570 0.026 0.000 2.822 80 I HA 0.345 4.516 4.170 0.003 0.000 0.312 80 I C -0.470 175.663 176.117 0.027 0.000 1.011 80 I CA -0.970 60.348 61.300 0.029 0.000 1.105 80 I CB 1.617 39.628 38.000 0.018 0.000 1.291 80 I HN 0.184 nan 8.210 nan 0.000 0.474 81 Q N 3.528 123.348 119.800 0.033 0.000 2.381 81 Q HA 0.365 4.706 4.340 0.003 0.000 0.263 81 Q C -1.103 174.913 176.000 0.026 0.000 1.030 81 Q CA -0.703 55.121 55.803 0.035 0.000 0.772 81 Q CB 2.256 31.027 28.738 0.055 0.000 1.232 81 Q HN 0.496 nan 8.270 nan 0.000 0.476 82 K N 2.794 123.203 120.400 0.015 0.000 2.298 82 K HA 0.435 4.757 4.320 0.003 0.000 0.280 82 K C -1.086 175.521 176.600 0.011 0.000 1.032 82 K CA 0.011 56.301 56.287 0.006 0.000 0.958 82 K CB 0.536 33.036 32.500 0.002 0.000 0.978 82 K HN 0.440 nan 8.250 nan 0.000 0.472 83 L N 3.415 124.643 121.223 0.008 0.000 2.436 83 L HA 0.432 4.773 4.340 0.003 0.000 0.268 83 L C -0.555 176.313 176.870 -0.002 0.000 0.974 83 L CA -0.804 54.040 54.840 0.007 0.000 0.826 83 L CB 2.086 44.156 42.059 0.019 0.000 1.291 83 L HN 0.471 nan 8.230 nan 0.000 0.406 84 K N 2.321 122.715 120.400 -0.010 0.000 2.118 84 K HA 0.597 4.919 4.320 0.003 0.000 0.267 84 K C -0.809 175.772 176.600 -0.031 0.000 0.991 84 K CA -0.576 55.702 56.287 -0.015 0.000 0.916 84 K CB 1.469 33.960 32.500 -0.016 0.000 1.041 84 K HN 0.423 nan 8.250 nan 0.000 0.455 85 I N 2.869 123.421 120.570 -0.030 0.000 2.325 85 I HA 0.057 4.229 4.170 0.003 0.000 0.291 85 I C 0.977 177.056 176.117 -0.063 0.000 1.019 85 I CA 0.029 61.299 61.300 -0.050 0.000 1.302 85 I CB 1.633 39.614 38.000 -0.032 0.000 1.401 85 I HN 0.779 nan 8.210 nan 0.000 0.485 86 A N 6.730 129.497 122.820 -0.088 0.000 1.843 86 A HA 0.162 4.483 4.320 0.003 0.000 0.213 86 A C 0.951 178.477 177.584 -0.096 0.000 1.202 86 A CA 1.158 53.147 52.037 -0.080 0.000 0.607 86 A CB 0.192 19.142 19.000 -0.084 0.000 0.847 86 A HN 0.540 nan 8.150 nan 0.000 0.445 87 K N -0.883 119.441 120.400 -0.126 0.000 2.443 87 K HA 0.636 4.958 4.320 0.003 0.000 0.251 87 K C -1.699 174.714 176.600 -0.311 0.000 0.972 87 K CA -0.528 55.605 56.287 -0.257 0.000 0.833 87 K CB 2.185 34.491 32.500 -0.324 0.000 1.317 87 K HN 0.019 nan 8.250 nan 0.000 0.441 88 V N 2.368 121.994 119.914 -0.481 0.000 2.487 88 V HA 0.476 4.598 4.120 0.003 0.000 0.298 88 V C -1.072 174.712 176.094 -0.516 0.000 1.028 88 V CA -0.818 61.307 62.300 -0.292 0.000 0.860 88 V CB 0.977 32.713 31.823 -0.146 0.000 0.991 88 V HN 0.523 nan 8.190 nan 0.000 0.427 89 F N 3.396 123.413 119.950 0.112 0.000 2.359 89 F HA 0.475 5.003 4.527 0.003 0.000 0.369 89 F C 0.381 176.229 175.800 0.081 0.000 1.084 89 F CA -0.597 57.473 58.000 0.117 0.000 1.096 89 F CB 1.276 40.387 39.000 0.185 0.000 1.335 89 F HN 0.319 nan 8.300 nan 0.000 0.457 90 K N 2.663 123.147 120.400 0.138 0.000 2.234 90 K HA 0.127 4.449 4.320 0.003 0.000 0.282 90 K C 0.209 176.885 176.600 0.127 0.000 1.039 90 K CA -0.594 55.748 56.287 0.092 0.000 0.928 90 K CB 0.571 33.097 32.500 0.043 0.000 1.039 90 K HN 0.461 nan 8.250 nan 0.000 0.470 91 N N 2.273 121.042 118.700 0.115 0.000 2.411 91 N HA -0.087 4.654 4.740 0.003 0.000 0.265 91 N C 0.589 176.192 175.510 0.155 0.000 1.266 91 N CA 0.414 53.544 53.050 0.133 0.000 0.889 91 N CB 0.792 39.357 38.487 0.131 0.000 1.069 91 N HN 0.642 nan 8.380 nan 0.000 0.476 92 S N 3.493 119.270 115.700 0.128 0.000 2.465 92 S HA -0.112 4.359 4.470 0.003 0.000 0.241 92 S C 0.979 175.644 174.600 0.108 0.000 1.000 92 S CA 0.959 59.227 58.200 0.113 0.000 0.964 92 S CB -0.036 63.217 63.200 0.088 0.000 0.763 92 S HN 0.680 nan 8.310 nan 0.000 0.512 93 K N 0.132 120.601 120.400 0.115 0.000 2.374 93 K HA 0.170 4.492 4.320 0.003 0.000 0.196 93 K C -0.157 176.509 176.600 0.109 0.000 1.023 93 K CA -0.392 55.949 56.287 0.089 0.000 1.103 93 K CB 0.031 32.573 32.500 0.069 0.000 0.848 93 K HN 0.501 nan 8.250 nan 0.000 0.528 94 Y N 2.869 123.194 120.300 0.042 0.000 2.544 94 Y HA -0.007 4.545 4.550 0.002 0.000 0.330 94 Y C -0.053 175.870 175.900 0.038 0.000 1.136 94 Y CA -0.450 57.677 58.100 0.045 0.000 1.417 94 Y CB 0.284 38.780 38.460 0.060 0.000 1.229 94 Y HN -0.034 nan 8.280 nan 0.000 0.532 95 N N 4.165 122.451 118.700 -0.690 0.000 2.485 95 N HA 0.024 4.766 4.740 0.003 0.000 0.243 95 N C 0.398 175.420 175.510 -0.813 0.000 0.987 95 N CA 0.345 53.045 53.050 -0.583 0.000 0.940 95 N CB 1.104 39.425 38.487 -0.277 0.000 1.122 95 N HN 0.874 nan 8.380 nan 0.000 0.509 96 S N 3.050 118.390 115.700 -0.599 0.000 2.493 96 S HA -0.089 4.383 4.470 0.003 0.000 0.243 96 S C 1.634 176.135 174.600 -0.164 0.000 0.991 96 S CA 0.658 58.672 58.200 -0.309 0.000 0.957 96 S CB 0.058 63.211 63.200 -0.078 0.000 0.756 96 S HN 0.606 nan 8.310 nan 0.000 0.521 97 L N 0.697 121.818 121.223 -0.171 0.000 2.526 97 L HA 0.097 4.439 4.340 0.003 0.000 0.210 97 L C 2.669 179.484 176.870 -0.091 0.000 1.048 97 L CA 1.100 55.881 54.840 -0.098 0.000 0.852 97 L CB -0.465 41.551 42.059 -0.072 0.000 1.128 97 L HN 0.426 nan 8.230 nan 0.000 0.482 98 T N -2.589 111.899 114.554 -0.111 0.000 3.054 98 T HA 0.156 4.508 4.350 0.003 0.000 0.259 98 T C 1.080 175.734 174.700 -0.075 0.000 1.092 98 T CA 0.118 62.172 62.100 -0.077 0.000 1.121 98 T CB 0.095 68.922 68.868 -0.068 0.000 0.912 98 T HN 0.221 nan 8.240 nan 0.000 0.489 99 I N 0.415 120.904 120.570 -0.135 0.000 5.780 99 I HA -0.213 3.958 4.170 0.003 0.000 0.126 99 I C 0.087 176.216 176.117 0.019 0.000 1.817 99 I CA -0.084 61.174 61.300 -0.071 0.000 2.038 99 I CB -2.724 35.288 38.000 0.019 0.000 3.390 99 I HN 0.288 nan 8.210 nan 0.000 0.169 100 N N 2.271 120.943 118.700 -0.046 0.000 2.515 100 N HA 0.382 5.123 4.740 0.003 0.000 0.279 100 N C 0.525 176.113 175.510 0.129 0.000 1.164 100 N CA 0.005 53.077 53.050 0.036 0.000 0.982 100 N CB 0.501 38.988 38.487 -0.000 0.000 1.170 100 N HN 0.272 nan 8.380 nan 0.000 0.474 101 N N 0.877 119.667 118.700 0.151 0.000 2.738 101 N HA -0.210 4.531 4.740 0.003 0.000 0.249 101 N C -1.366 174.339 175.510 0.325 0.000 1.047 101 N CA 0.468 53.630 53.050 0.187 0.000 0.707 101 N CB -1.125 37.462 38.487 0.166 0.000 0.937 101 N HN 0.641 nan 8.380 nan 0.000 0.545 102 D N 1.209 121.792 120.400 0.305 0.000 2.545 102 D HA 0.377 5.019 4.640 0.003 0.000 0.227 102 D C 0.169 176.500 176.300 0.052 0.000 1.150 102 D CA 0.166 54.313 54.000 0.245 0.000 1.046 102 D CB -0.228 40.735 40.800 0.271 0.000 1.098 102 D HN 0.502 nan 8.370 nan 0.000 0.502 103 I N 0.479 121.048 120.570 -0.001 0.000 2.994 103 I HA 0.414 4.586 4.170 0.003 0.000 0.306 103 I C -1.185 174.927 176.117 -0.009 0.000 1.195 103 I CA -0.386 60.915 61.300 0.002 0.000 1.001 103 I CB 2.383 40.409 38.000 0.044 0.000 1.244 103 I HN -0.073 nan 8.210 nan 0.000 0.437 104 T N 6.090 120.659 114.554 0.025 0.000 3.193 104 T HA 0.450 4.802 4.350 0.003 0.000 0.332 104 T C -1.115 173.676 174.700 0.152 0.000 1.208 104 T CA -0.439 61.707 62.100 0.076 0.000 1.080 104 T CB 1.505 70.384 68.868 0.018 0.000 1.180 104 T HN 0.303 nan 8.240 nan 0.000 0.469 105 L N 3.522 124.911 121.223 0.277 0.000 2.307 105 L HA 0.624 4.965 4.340 0.003 0.000 0.284 105 L C -0.709 176.474 176.870 0.521 0.000 1.023 105 L CA -0.946 54.141 54.840 0.412 0.000 0.810 105 L CB 1.253 43.585 42.059 0.455 0.000 1.231 105 L HN 0.413 nan 8.230 nan 0.000 0.423 106 L N 4.049 125.501 121.223 0.383 0.000 2.307 106 L HA 0.476 4.818 4.340 0.003 0.000 0.284 106 L C -0.133 176.704 176.870 -0.054 0.000 1.023 106 L CA -0.452 54.498 54.840 0.183 0.000 0.810 106 L CB 1.640 43.750 42.059 0.085 0.000 1.231 106 L HN 0.490 nan 8.230 nan 0.000 0.423 107 K N 4.167 124.409 120.400 -0.263 0.000 2.240 107 K HA 0.517 4.839 4.320 0.003 0.000 0.271 107 K C -0.892 175.448 176.600 -0.434 0.000 1.018 107 K CA -0.594 55.164 56.287 -0.882 0.000 0.874 107 K CB 1.022 33.064 32.500 -0.763 0.000 1.098 107 K HN 0.542 nan 8.250 nan 0.000 0.458 108 L N 3.192 124.158 121.223 -0.429 0.000 2.371 108 L HA 0.101 4.443 4.340 0.003 0.000 0.272 108 L C 1.374 178.147 176.870 -0.161 0.000 1.124 108 L CA -0.230 54.485 54.840 -0.208 0.000 0.816 108 L CB 1.499 43.474 42.059 -0.139 0.000 1.129 108 L HN 0.803 nan 8.230 nan 0.000 0.448 109 S N -0.400 115.243 115.700 -0.096 0.000 2.631 109 S HA 0.087 4.558 4.470 0.003 0.000 0.217 109 S C 0.348 174.921 174.600 -0.046 0.000 0.958 109 S CA -0.283 57.877 58.200 -0.066 0.000 0.920 109 S CB -0.120 63.053 63.200 -0.046 0.000 0.776 109 S HN 0.722 nan 8.310 nan 0.000 0.517 110 T N 1.809 116.336 114.554 -0.045 0.000 3.578 110 T HA 0.612 4.964 4.350 0.003 0.000 0.329 110 T C -0.168 174.523 174.700 -0.015 0.000 0.913 110 T CA -0.485 61.601 62.100 -0.023 0.000 1.029 110 T CB 1.074 69.935 68.868 -0.011 0.000 1.045 110 T HN 0.453 nan 8.240 nan 0.000 0.460 111 A N 2.515 125.326 122.820 -0.015 0.000 2.475 111 A HA 0.704 5.025 4.320 0.003 0.000 0.239 111 A C 0.769 178.372 177.584 0.033 0.000 1.087 111 A CA -0.155 51.882 52.037 -0.000 0.000 0.779 111 A CB -0.031 18.953 19.000 -0.026 0.000 1.036 111 A HN 1.192 nan 8.150 nan 0.000 0.506 112 A N 0.974 123.846 122.820 0.086 0.000 2.301 112 A HA 0.587 4.909 4.320 0.003 0.000 0.312 112 A C 0.337 178.014 177.584 0.156 0.000 1.182 112 A CA -0.331 51.811 52.037 0.174 0.000 0.826 112 A CB 0.288 19.482 19.000 0.322 0.000 1.134 112 A HN 0.893 nan 8.150 nan 0.000 0.501 113 S N 2.463 118.260 115.700 0.161 0.000 2.465 113 S HA 0.486 4.957 4.470 0.003 0.000 0.279 113 S C -0.307 174.498 174.600 0.342 0.000 1.201 113 S CA -0.303 57.976 58.200 0.130 0.000 1.053 113 S CB -0.111 63.141 63.200 0.086 0.000 0.953 113 S HN 0.424 nan 8.310 nan 0.000 0.488 114 F N 2.853 122.827 119.950 0.039 0.000 2.450 114 F HA 0.481 5.010 4.527 0.003 0.000 0.339 114 F C 1.387 177.204 175.800 0.029 0.000 1.146 114 F CA -0.902 57.123 58.000 0.043 0.000 1.267 114 F CB 0.424 39.455 39.000 0.052 0.000 1.178 114 F HN 0.685 nan 8.300 nan 0.000 0.585 115 S N 0.938 116.740 115.700 0.169 0.000 2.703 115 S HA 0.290 4.761 4.470 0.003 0.000 0.273 115 S C 0.212 174.818 174.600 0.010 0.000 1.178 115 S CA -0.831 57.416 58.200 0.077 0.000 0.838 115 S CB 1.440 64.674 63.200 0.058 0.000 1.178 115 S HN 0.458 nan 8.310 nan 0.000 0.494 116 Q N 0.625 120.417 119.800 -0.013 0.000 2.152 116 Q HA -0.071 4.270 4.340 0.003 0.000 0.206 116 Q C 1.751 177.697 176.000 -0.090 0.000 0.985 116 Q CA 2.186 57.957 55.803 -0.053 0.000 0.863 116 Q CB -0.475 28.225 28.738 -0.063 0.000 0.904 116 Q HN 0.927 nan 8.270 nan 0.000 0.422 117 T N -3.786 110.725 114.554 -0.072 0.000 3.105 117 T HA 0.273 4.625 4.350 0.003 0.000 0.253 117 T C 0.144 174.800 174.700 -0.072 0.000 1.047 117 T CA -0.321 61.729 62.100 -0.085 0.000 0.944 117 T CB 0.504 69.338 68.868 -0.056 0.000 1.016 117 T HN -0.077 nan 8.240 nan 0.000 0.544 118 V N 2.424 122.291 119.914 -0.079 0.000 2.629 118 V HA 0.543 4.664 4.120 0.003 0.000 0.263 118 V C -0.189 175.693 176.094 -0.352 0.000 0.959 118 V CA -0.520 61.714 62.300 -0.110 0.000 0.869 118 V CB 0.735 32.567 31.823 0.014 0.000 1.060 118 V HN 0.650 nan 8.190 nan 0.000 0.474 119 S N 2.886 118.322 115.700 -0.441 0.000 2.841 119 S HA 0.996 5.468 4.470 0.003 0.000 0.318 119 S C -0.171 174.084 174.600 -0.576 0.000 1.127 119 S CA -0.196 57.518 58.200 -0.810 0.000 0.883 119 S CB 2.429 65.461 63.200 -0.280 0.000 1.271 119 S HN 1.150 nan 8.310 nan 0.000 0.567 120 A N 0.041 122.641 122.820 -0.366 0.000 2.311 120 A HA 0.812 5.133 4.320 0.003 0.000 0.334 120 A C -0.247 177.418 177.584 0.136 0.000 1.139 120 A CA -0.805 51.240 52.037 0.014 0.000 0.830 120 A CB 1.212 20.294 19.000 0.136 0.000 1.234 120 A HN 1.267 nan 8.150 nan 0.000 0.483 121 V N 0.238 120.168 119.914 0.028 0.000 2.863 121 V HA 0.397 4.518 4.120 0.003 0.000 0.307 121 V C -0.132 175.841 176.094 -0.202 0.000 1.061 121 V CA -0.597 61.500 62.300 -0.338 0.000 1.024 121 V CB 1.175 32.582 31.823 -0.693 0.000 1.049 121 V HN 0.955 nan 8.190 nan 0.000 0.471 122 C N 6.548 125.697 119.300 -0.251 0.000 2.394 122 C HA 0.443 4.905 4.460 0.003 0.000 0.362 122 C C 0.330 175.255 174.990 -0.109 0.000 1.268 122 C CA -0.928 58.018 59.018 -0.121 0.000 1.828 122 C CB -0.845 26.846 27.740 -0.081 0.000 2.442 122 C HN 0.728 nan 8.230 nan 0.000 0.549 123 L N 6.549 127.737 121.223 -0.060 0.000 2.397 123 L HA 0.321 4.663 4.340 0.003 0.000 0.271 123 L C -1.128 175.742 176.870 0.000 0.000 1.148 123 L CA -0.793 54.021 54.840 -0.043 0.000 0.825 123 L CB 0.468 42.506 42.059 -0.036 0.000 1.117 123 L HN 0.569 nan 8.230 nan 0.000 0.456 124 P HA 0.200 nan 4.420 nan 0.000 0.297 124 P C -0.937 176.403 177.300 0.068 0.000 1.307 124 P CA -0.542 62.632 63.100 0.123 0.000 0.773 124 P CB 1.177 33.061 31.700 0.306 0.000 1.265 125 S N -1.865 113.870 115.700 0.058 0.000 2.525 125 S HA 0.476 4.948 4.470 0.003 0.000 0.290 125 S C 1.300 175.914 174.600 0.024 0.000 1.152 125 S CA -0.088 58.122 58.200 0.017 0.000 1.072 125 S CB 0.631 63.824 63.200 -0.011 0.000 1.027 125 S HN 0.516 nan 8.310 nan 0.000 0.500 126 A N 3.091 125.918 122.820 0.012 0.000 1.986 126 A HA -0.084 4.237 4.320 0.003 0.000 0.220 126 A C 2.161 179.748 177.584 0.004 0.000 1.171 126 A CA 2.243 54.289 52.037 0.015 0.000 0.640 126 A CB -1.074 17.928 19.000 0.003 0.000 0.811 126 A HN 1.218 nan 8.150 nan 0.000 0.451 127 S N -0.553 115.138 115.700 -0.015 0.000 2.603 127 S HA 0.037 4.509 4.470 0.003 0.000 0.220 127 S C -0.001 174.559 174.600 -0.066 0.000 0.967 127 S CA -0.028 58.153 58.200 -0.033 0.000 0.920 127 S CB -0.358 62.821 63.200 -0.034 0.000 0.773 127 S HN 0.400 nan 8.310 nan 0.000 0.529 128 D N 2.439 122.790 120.400 -0.080 0.000 2.382 128 D HA 0.363 5.005 4.640 0.003 0.000 0.245 128 D C -0.872 175.259 176.300 -0.280 0.000 1.120 128 D CA 0.271 54.141 54.000 -0.217 0.000 0.890 128 D CB 1.185 41.839 40.800 -0.242 0.000 1.201 128 D HN 0.394 nan 8.370 nan 0.000 0.433 129 D N 1.189 121.339 120.400 -0.418 0.000 2.440 129 D HA 0.250 4.892 4.640 0.003 0.000 0.239 129 D C -1.191 174.846 176.300 -0.438 0.000 1.084 129 D CA -0.531 53.292 54.000 -0.294 0.000 0.843 129 D CB 0.337 41.045 40.800 -0.153 0.000 1.097 129 D HN 0.055 nan 8.370 nan 0.000 0.531 130 F N 2.737 122.680 119.950 -0.012 0.000 2.361 130 F HA 0.518 5.047 4.527 0.003 0.000 0.364 130 F C 0.916 176.711 175.800 -0.009 0.000 1.120 130 F CA -0.952 57.041 58.000 -0.012 0.000 1.102 130 F CB 1.311 40.302 39.000 -0.016 0.000 1.183 130 F HN 0.335 nan 8.300 nan 0.000 0.476 131 A N 2.574 125.468 122.820 0.124 0.000 2.483 131 A HA 0.578 4.900 4.320 0.003 0.000 0.238 131 A C 0.243 177.873 177.584 0.077 0.000 1.070 131 A CA -0.213 51.868 52.037 0.074 0.000 0.770 131 A CB -0.035 18.989 19.000 0.040 0.000 1.008 131 A HN 0.885 nan 8.150 nan 0.000 0.497 132 A N 1.096 123.945 122.820 0.050 0.000 2.366 132 A HA 0.570 4.891 4.320 0.003 0.000 0.272 132 A C 1.394 178.996 177.584 0.030 0.000 1.135 132 A CA 0.518 52.578 52.037 0.038 0.000 0.804 132 A CB -0.281 18.735 19.000 0.027 0.000 1.064 132 A HN 2.686 nan 8.150 nan 0.000 0.499 133 G N 1.684 110.500 108.800 0.027 0.000 2.238 133 G HA2 -0.193 3.768 3.960 0.003 0.000 0.217 133 G HA3 -0.193 3.768 3.960 0.003 0.000 0.217 133 G C 0.502 175.419 174.900 0.027 0.000 0.996 133 G CA 0.181 45.294 45.100 0.022 0.000 0.632 133 G HN 1.100 nan 8.290 nan 0.000 0.503 134 T N 2.982 117.560 114.554 0.040 0.000 2.829 134 T HA 0.417 4.769 4.350 0.003 0.000 0.293 134 T C 0.631 175.352 174.700 0.036 0.000 0.970 134 T CA 1.076 63.207 62.100 0.051 0.000 1.168 134 T CB 0.741 69.662 68.868 0.088 0.000 0.911 134 T HN 0.256 nan 8.240 nan 0.000 0.535 135 T N 5.055 119.629 114.554 0.034 0.000 2.738 135 T HA 0.255 4.607 4.350 0.003 0.000 0.293 135 T C 0.485 175.200 174.700 0.024 0.000 0.913 135 T CA -0.458 61.656 62.100 0.025 0.000 1.103 135 T CB -0.387 68.499 68.868 0.029 0.000 0.880 135 T HN 0.672 nan 8.240 nan 0.000 0.526 136 C N 3.147 122.445 119.300 -0.002 0.000 2.564 136 C HA 0.862 5.323 4.460 0.003 0.000 0.381 136 C C 0.211 175.173 174.990 -0.046 0.000 1.297 136 C CA -0.741 58.263 59.018 -0.025 0.000 1.846 136 C CB 1.454 29.155 27.740 -0.065 0.000 2.198 136 C HN 0.579 nan 8.230 nan 0.000 0.507 137 V N 0.396 120.254 119.914 -0.093 0.000 2.789 137 V HA 0.727 4.848 4.120 0.003 0.000 0.311 137 V C -0.209 175.735 176.094 -0.250 0.000 1.073 137 V CA -0.165 62.032 62.300 -0.172 0.000 0.921 137 V CB 1.941 33.620 31.823 -0.240 0.000 1.009 137 V HN 0.981 nan 8.190 nan 0.000 0.426 138 T N 2.184 116.589 114.554 -0.249 0.000 2.876 138 T HA 0.794 5.145 4.350 0.003 0.000 0.289 138 T C -0.502 174.010 174.700 -0.314 0.000 1.014 138 T CA 0.007 61.962 62.100 -0.242 0.000 0.986 138 T CB 1.637 70.416 68.868 -0.147 0.000 1.021 138 T HN 1.089 nan 8.240 nan 0.000 0.458 139 T N 0.584 114.939 114.554 -0.331 0.000 2.906 139 T HA 0.922 5.274 4.350 0.003 0.000 0.295 139 T C 0.024 174.545 174.700 -0.299 0.000 1.075 139 T CA -0.281 61.587 62.100 -0.387 0.000 1.005 139 T CB 1.629 70.139 68.868 -0.596 0.000 1.136 139 T HN 1.258 nan 8.240 nan 0.000 0.498 140 G N -0.325 108.244 108.800 -0.384 0.000 2.322 140 G HA2 0.380 4.342 3.960 0.003 0.000 0.295 140 G HA3 0.380 4.342 3.960 0.003 0.000 0.295 140 G C -1.286 173.358 174.900 -0.428 0.000 1.369 140 G CA -0.834 44.067 45.100 -0.332 0.000 0.821 140 G HN 0.686 nan 8.290 nan 0.000 0.536 141 W N 1.204 122.423 121.300 -0.136 0.000 3.067 141 W HA 0.400 5.061 4.660 0.001 0.000 0.417 141 W C 1.032 177.438 176.519 -0.189 0.000 1.029 141 W CA -0.170 57.014 57.345 -0.268 0.000 1.992 141 W CB 0.917 30.025 29.460 -0.586 0.000 1.122 141 W HN 0.787 nan 8.180 nan 0.000 0.681 142 G N 0.872 109.736 108.800 0.107 0.000 2.634 142 G HA2 0.350 4.311 3.960 0.003 0.000 0.255 142 G HA3 0.350 4.311 3.960 0.003 0.000 0.255 142 G C 0.178 175.117 174.900 0.065 0.000 1.205 142 G CA -0.692 44.474 45.100 0.110 0.000 0.884 142 G HN -0.035 nan 8.290 nan 0.000 0.549 143 L N -0.312 120.961 121.223 0.084 0.000 2.558 143 L HA -0.035 4.307 4.340 0.003 0.000 0.301 143 L C 1.939 178.839 176.870 0.051 0.000 1.267 143 L CA 0.709 55.591 54.840 0.071 0.000 0.854 143 L CB 0.240 42.364 42.059 0.108 0.000 1.103 143 L HN 0.794 nan 8.230 nan 0.000 0.522 144 T N -1.320 113.256 114.554 0.037 0.000 3.022 144 T HA 0.177 4.529 4.350 0.003 0.000 0.250 144 T C 0.355 175.078 174.700 0.039 0.000 1.060 144 T CA -0.344 61.769 62.100 0.023 0.000 1.013 144 T CB 0.100 68.971 68.868 0.005 0.000 0.982 144 T HN 0.752 nan 8.240 nan 0.000 0.508 145 R N -0.931 119.605 120.500 0.061 0.000 2.579 145 R HA 0.538 4.880 4.340 0.003 0.000 0.260 145 R C -1.830 174.543 176.300 0.122 0.000 1.103 145 R CA -1.028 55.121 56.100 0.082 0.000 0.942 145 R CB 0.439 30.770 30.300 0.051 0.000 1.251 145 R HN 0.096 nan 8.270 nan 0.000 0.450 146 Y N 0.000 120.310 120.300 0.017 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 146 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758