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 1d5i_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGASVKI ScKATGYTFS SYWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGSTNYN EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcARGHSYYG DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 V N 2.919 122.784 119.914 -0.081 0.000 2.394 2 V HA 0.727 4.849 4.120 0.004 0.000 0.282 2 V C -0.226 175.822 176.094 -0.077 0.000 1.031 2 V CA -0.142 62.035 62.300 -0.205 0.000 0.881 2 V CB 1.657 33.029 31.823 -0.752 0.000 0.982 2 V HN 0.635 nan 8.190 nan 0.000 0.451 3 Q N 5.239 125.042 119.800 0.004 0.000 2.456 3 Q HA 0.681 5.023 4.340 0.004 0.000 0.284 3 Q C -1.920 174.124 176.000 0.074 0.000 1.061 3 Q CA -0.771 55.065 55.803 0.056 0.000 0.799 3 Q CB 2.139 30.907 28.738 0.051 0.000 1.445 3 Q HN 0.438 nan 8.270 nan 0.000 0.411 4 L N 2.479 123.750 121.223 0.081 0.000 2.343 4 L HA 0.539 4.882 4.340 0.004 0.000 0.278 4 L C -1.418 175.487 176.870 0.057 0.000 0.996 4 L CA -0.213 54.666 54.840 0.066 0.000 0.831 4 L CB 1.594 43.694 42.059 0.068 0.000 1.232 4 L HN 0.976 nan 8.230 nan 0.000 0.413 5 Q N 3.715 123.534 119.800 0.031 0.000 2.368 5 Q HA 0.411 4.754 4.340 0.004 0.000 0.263 5 Q C -1.066 174.955 176.000 0.035 0.000 1.009 5 Q CA -0.192 55.630 55.803 0.032 0.000 0.818 5 Q CB 1.267 30.012 28.738 0.012 0.000 1.239 5 Q HN 0.584 nan 8.270 nan 0.000 0.464 6 Q N 1.358 121.195 119.800 0.062 0.000 2.214 6 Q HA 0.527 4.870 4.340 0.004 0.000 0.251 6 Q C -0.242 175.809 176.000 0.084 0.000 0.936 6 Q CA -0.711 55.144 55.803 0.085 0.000 0.894 6 Q CB 1.464 30.268 28.738 0.111 0.000 1.252 6 Q HN 0.844 nan 8.270 nan 0.000 0.448 7 S N 0.006 115.768 115.700 0.104 0.000 2.589 7 S HA 0.361 4.833 4.470 0.004 0.000 0.265 7 S C 0.517 175.165 174.600 0.080 0.000 1.342 7 S CA -0.631 57.624 58.200 0.092 0.000 1.005 7 S CB 0.531 63.798 63.200 0.111 0.000 0.909 7 S HN 0.712 nan 8.310 nan 0.000 0.555 8 G N -0.239 108.599 108.800 0.064 0.000 2.634 8 G HA2 0.497 4.459 3.960 0.004 0.000 0.255 8 G HA3 0.497 4.459 3.960 0.004 0.000 0.255 8 G C 0.242 175.174 174.900 0.054 0.000 1.205 8 G CA -0.506 44.625 45.100 0.051 0.000 0.884 8 G HN 1.191 nan 8.290 nan 0.000 0.549 9 A N -0.103 122.743 122.820 0.043 0.000 2.555 9 A HA 0.429 4.751 4.320 0.004 0.000 0.233 9 A C 0.384 177.998 177.584 0.051 0.000 1.060 9 A CA 0.395 52.460 52.037 0.046 0.000 0.759 9 A CB 0.180 19.196 19.000 0.027 0.000 0.995 9 A HN 0.560 nan 8.150 nan 0.000 0.506 10 E N -0.031 120.208 120.200 0.064 0.000 2.266 10 E HA 0.510 4.863 4.350 0.004 0.000 0.268 10 E C -1.636 175.010 176.600 0.077 0.000 0.879 10 E CA -0.755 55.684 56.400 0.064 0.000 0.762 10 E CB 2.109 31.847 29.700 0.064 0.000 1.199 10 E HN 0.479 nan 8.360 nan 0.000 0.422 11 L N 3.288 124.559 121.223 0.080 0.000 2.349 11 L HA 0.480 4.823 4.340 0.004 0.000 0.278 11 L C -1.324 175.609 176.870 0.106 0.000 0.996 11 L CA -0.247 54.660 54.840 0.112 0.000 0.825 11 L CB 1.039 43.173 42.059 0.125 0.000 1.243 11 L HN 0.419 nan 8.230 nan 0.000 0.412 12 M N 3.658 123.323 119.600 0.108 0.000 2.591 12 M HA 0.525 5.008 4.480 0.004 0.000 0.306 12 M C -0.447 175.900 176.300 0.078 0.000 1.190 12 M CA -0.915 54.433 55.300 0.079 0.000 0.889 12 M CB 2.043 34.678 32.600 0.058 0.000 1.728 12 M HN 0.383 nan 8.290 nan 0.000 0.458 13 K N 1.679 122.111 120.400 0.052 0.000 2.270 13 K HA 0.445 4.767 4.320 0.004 0.000 0.276 13 K C -2.401 174.215 176.600 0.027 0.000 1.023 13 K CA -1.704 54.604 56.287 0.035 0.000 0.955 13 K CB -0.067 32.445 32.500 0.020 0.000 0.975 13 K HN 0.283 nan 8.250 nan 0.000 0.471 14 P HA 0.021 nan 4.420 nan 0.000 0.265 14 P C 0.711 178.015 177.300 0.006 0.000 1.193 14 P CA 0.634 63.743 63.100 0.016 0.000 0.765 14 P CB 0.495 32.200 31.700 0.008 0.000 0.823 15 G N 1.068 109.870 108.800 0.004 0.000 2.258 15 G HA2 -0.163 3.799 3.960 0.004 0.000 0.233 15 G HA3 -0.163 3.799 3.960 0.004 0.000 0.233 15 G C 0.485 175.380 174.900 -0.008 0.000 1.006 15 G CA 0.078 45.175 45.100 -0.005 0.000 0.620 15 G HN 0.847 nan 8.290 nan 0.000 0.511 16 A N -0.058 122.761 122.820 -0.002 0.000 2.280 16 A HA 0.822 5.144 4.320 0.004 0.000 0.268 16 A C 0.594 178.169 177.584 -0.015 0.000 1.111 16 A CA 0.965 52.998 52.037 -0.006 0.000 0.814 16 A CB 0.716 19.719 19.000 0.005 0.000 1.093 16 A HN 1.092 nan 8.150 nan 0.000 0.498 17 S N -1.601 114.085 115.700 -0.024 0.000 2.536 17 S HA 0.613 5.086 4.470 0.004 0.000 0.298 17 S C -0.942 173.635 174.600 -0.039 0.000 1.083 17 S CA -0.487 57.689 58.200 -0.040 0.000 0.995 17 S CB 1.625 64.794 63.200 -0.052 0.000 1.058 17 S HN 1.059 nan 8.310 nan 0.000 0.488 18 V N 2.399 122.279 119.914 -0.057 0.000 2.876 18 V HA 0.691 4.813 4.120 0.004 0.000 0.312 18 V C -1.313 174.738 176.094 -0.073 0.000 1.085 18 V CA -0.746 61.524 62.300 -0.050 0.000 0.945 18 V CB 2.005 33.805 31.823 -0.039 0.000 1.017 18 V HN 0.840 nan 8.190 nan 0.000 0.428 19 K N 6.649 127.024 120.400 -0.041 0.000 2.535 19 K HA 0.599 4.922 4.320 0.004 0.000 0.253 19 K C -0.834 175.796 176.600 0.050 0.000 0.953 19 K CA -0.633 55.637 56.287 -0.028 0.000 0.863 19 K CB 1.245 33.724 32.500 -0.036 0.000 1.111 19 K HN 0.763 nan 8.250 nan 0.000 0.431 20 I N 0.667 121.261 120.570 0.039 0.000 2.577 20 I HA 0.525 4.697 4.170 0.004 0.000 0.305 20 I C -0.050 176.223 176.117 0.261 0.000 0.986 20 I CA -0.755 60.624 61.300 0.132 0.000 1.189 20 I CB 1.885 39.952 38.000 0.110 0.000 1.355 20 I HN 0.520 nan 8.210 nan 0.000 0.476 21 S N 3.359 119.216 115.700 0.262 0.000 2.689 21 S HA 0.736 5.208 4.470 0.004 0.000 0.306 21 S C -0.739 173.946 174.600 0.143 0.000 1.104 21 S CA -0.751 57.521 58.200 0.121 0.000 0.973 21 S CB 1.847 65.044 63.200 -0.006 0.000 1.121 21 S HN 0.990 nan 8.310 nan 0.000 0.523 22 c N 1.490 120.089 118.600 -0.001 0.000 2.727 22 c HA 0.635 5.207 4.570 0.004 0.000 0.369 22 c C -0.953 173.092 174.090 -0.075 0.000 1.067 22 c CA -0.519 55.804 56.329 -0.010 0.000 1.273 22 c CB 0.069 42.532 42.510 -0.079 0.000 1.778 22 c HN 1.092 nan 8.230 nan 0.000 0.467 23 K N 4.769 125.125 120.400 -0.074 0.000 2.281 23 K HA 0.705 5.028 4.320 0.004 0.000 0.272 23 K C 0.011 176.558 176.600 -0.088 0.000 1.048 23 K CA -0.063 56.146 56.287 -0.130 0.000 0.898 23 K CB 1.093 33.523 32.500 -0.116 0.000 1.128 23 K HN 0.885 nan 8.250 nan 0.000 0.460 24 A N 3.265 126.018 122.820 -0.111 0.000 2.301 24 A HA 0.449 4.771 4.320 0.004 0.000 0.298 24 A C -0.265 177.233 177.584 -0.143 0.000 1.185 24 A CA -0.425 51.622 52.037 0.017 0.000 0.830 24 A CB 0.628 19.804 19.000 0.293 0.000 1.112 24 A HN 0.810 nan 8.150 nan 0.000 0.508 25 T N -1.327 113.210 114.554 -0.028 0.000 2.906 25 T HA 0.670 5.022 4.350 0.004 0.000 0.295 25 T C 0.525 175.239 174.700 0.022 0.000 1.061 25 T CA 0.026 62.077 62.100 -0.080 0.000 1.000 25 T CB 1.459 70.291 68.868 -0.060 0.000 1.103 25 T HN 2.375 nan 8.240 nan 0.000 0.486 26 G N 0.775 109.561 108.800 -0.023 0.000 2.132 26 G HA2 0.015 3.977 3.960 0.004 0.000 0.228 26 G HA3 0.015 3.977 3.960 0.004 0.000 0.228 26 G C -0.255 174.716 174.900 0.119 0.000 1.000 26 G CA 0.707 45.826 45.100 0.031 0.000 0.693 26 G HN 2.040 nan 8.290 nan 0.000 0.515 27 Y N -3.387 116.871 120.300 -0.069 0.000 2.774 27 Y HA 0.597 5.149 4.550 0.004 0.000 0.346 27 Y C -0.047 175.883 175.900 0.050 0.000 1.222 27 Y CA -0.860 57.216 58.100 -0.040 0.000 1.088 27 Y CB 0.207 38.568 38.460 -0.164 0.000 1.354 27 Y HN 0.678 nan 8.280 nan 0.000 0.455 28 T N 0.458 115.098 114.554 0.142 0.000 3.176 28 T HA 0.134 4.486 4.350 0.004 0.000 0.301 28 T C 0.680 175.445 174.700 0.109 0.000 1.115 28 T CA -0.288 61.854 62.100 0.070 0.000 1.027 28 T CB -0.558 68.382 68.868 0.120 0.000 1.063 28 T HN 0.664 nan 8.240 nan 0.000 0.669 29 F N 3.162 122.867 119.950 -0.409 0.000 2.094 29 F HA -0.320 4.209 4.527 0.004 0.000 0.296 29 F C 2.435 178.214 175.800 -0.036 0.000 1.070 29 F CA 2.228 60.026 58.000 -0.336 0.000 1.255 29 F CB -0.757 38.047 39.000 -0.326 0.000 1.000 29 F HN 0.558 nan 8.300 nan 0.000 0.490 30 S N -1.441 114.275 115.700 0.028 0.000 2.447 30 S HA -0.106 4.367 4.470 0.004 0.000 0.233 30 S C 1.967 176.473 174.600 -0.156 0.000 1.006 30 S CA 1.225 59.364 58.200 -0.101 0.000 0.957 30 S CB -0.299 62.886 63.200 -0.025 0.000 0.773 30 S HN 0.471 nan 8.310 nan 0.000 0.507 31 S N -0.374 115.298 115.700 -0.046 0.000 2.524 31 S HA 0.265 4.738 4.470 0.004 0.000 0.216 31 S C -0.248 174.186 174.600 -0.276 0.000 0.987 31 S CA -0.149 57.972 58.200 -0.132 0.000 0.909 31 S CB 0.046 63.254 63.200 0.014 0.000 0.781 31 S HN 0.491 nan 8.310 nan 0.000 0.521 32 Y N -0.055 120.181 120.300 -0.107 0.000 2.361 32 Y HA 0.420 4.973 4.550 0.004 0.000 0.332 32 Y C -0.249 175.490 175.900 -0.269 0.000 1.101 32 Y CA -1.604 56.431 58.100 -0.108 0.000 1.137 32 Y CB 0.594 39.065 38.460 0.018 0.000 1.207 32 Y HN 0.130 nan 8.280 nan 0.000 0.463 33 W N 3.776 124.974 121.300 -0.171 0.000 2.218 33 W HA 0.375 5.038 4.660 0.004 0.000 0.326 33 W C -0.656 175.737 176.519 -0.211 0.000 1.276 33 W CA -0.303 56.898 57.345 -0.240 0.000 1.210 33 W CB 0.443 29.711 29.460 -0.319 0.000 1.143 33 W HN 0.128 nan 8.180 nan 0.000 0.563 34 I N 4.015 124.560 120.570 -0.042 0.000 2.321 34 I HA 0.164 4.336 4.170 0.004 0.000 0.291 34 I C 0.106 176.040 176.117 -0.305 0.000 0.998 34 I CA -1.182 59.984 61.300 -0.224 0.000 1.227 34 I CB 0.820 38.646 38.000 -0.290 0.000 1.368 34 I HN 0.364 nan 8.210 nan 0.000 0.466 35 E N 5.281 125.260 120.200 -0.368 0.000 2.242 35 E HA 0.342 4.695 4.350 0.004 0.000 0.275 35 E C -1.350 174.904 176.600 -0.578 0.000 1.002 35 E CA -0.360 55.851 56.400 -0.315 0.000 0.841 35 E CB 1.653 31.283 29.700 -0.117 0.000 1.109 35 E HN 0.350 nan 8.360 nan 0.000 0.394 36 W N 0.932 122.023 121.300 -0.348 0.000 2.656 36 W HA 0.488 5.151 4.660 0.004 0.000 0.327 36 W C -0.684 175.757 176.519 -0.129 0.000 1.041 36 W CA -0.603 56.623 57.345 -0.199 0.000 1.229 36 W CB 1.566 30.908 29.460 -0.196 0.000 1.397 36 W HN 0.084 nan 8.180 nan 0.000 0.479 37 V N 2.930 123.026 119.914 0.302 0.000 2.789 37 V HA 0.447 4.569 4.120 0.004 0.000 0.311 37 V C -0.613 175.679 176.094 0.331 0.000 1.073 37 V CA -1.598 60.891 62.300 0.315 0.000 0.921 37 V CB 2.046 34.148 31.823 0.465 0.000 1.009 37 V HN 0.411 nan 8.190 nan 0.000 0.426 38 K N 3.261 123.779 120.400 0.197 0.000 2.206 38 K HA 0.549 4.871 4.320 0.004 0.000 0.264 38 K C -0.803 175.831 176.600 0.057 0.000 0.967 38 K CA -0.509 55.787 56.287 0.014 0.000 0.844 38 K CB 1.373 33.896 32.500 0.038 0.000 1.099 38 K HN 0.758 nan 8.250 nan 0.000 0.441 39 Q N 5.808 125.579 119.800 -0.048 0.000 2.397 39 Q HA 0.195 4.537 4.340 0.004 0.000 0.260 39 Q C -1.362 174.641 176.000 0.006 0.000 1.002 39 Q CA -0.763 55.079 55.803 0.066 0.000 0.716 39 Q CB 1.034 29.889 28.738 0.195 0.000 1.258 39 Q HN 0.780 nan 8.270 nan 0.000 0.477 40 R N 2.611 123.148 120.500 0.061 0.000 2.732 40 R HA 0.699 5.041 4.340 0.004 0.000 0.278 40 R C -2.734 173.641 176.300 0.124 0.000 0.976 40 R CA -1.900 54.244 56.100 0.074 0.000 0.963 40 R CB 0.948 31.299 30.300 0.085 0.000 1.150 40 R HN 0.246 nan 8.270 nan 0.000 0.478 41 P HA 0.027 nan 4.420 nan 0.000 0.264 41 P C 0.384 177.747 177.300 0.105 0.000 1.183 41 P CA 1.449 64.607 63.100 0.096 0.000 0.763 41 P CB 0.558 32.312 31.700 0.089 0.000 0.807 42 G N 1.843 110.675 108.800 0.054 0.000 2.155 42 G HA2 -0.263 3.700 3.960 0.004 0.000 0.257 42 G HA3 -0.263 3.700 3.960 0.004 0.000 0.257 42 G C 0.530 175.346 174.900 -0.140 0.000 0.983 42 G CA -0.037 45.048 45.100 -0.026 0.000 0.676 42 G HN 0.728 nan 8.290 nan 0.000 0.528 43 H N -0.366 118.738 119.070 0.057 0.000 2.750 43 H HA 0.388 4.946 4.556 0.004 0.000 0.239 43 H C 1.667 177.042 175.328 0.078 0.000 1.210 43 H CA 0.416 56.507 56.048 0.070 0.000 0.936 43 H CB 0.253 30.065 29.762 0.083 0.000 2.074 43 H HN 1.044 nan 8.280 nan 0.000 0.622 44 G N 1.280 110.154 108.800 0.123 0.000 2.602 44 G HA2 -0.323 3.639 3.960 0.004 0.000 0.317 44 G HA3 -0.323 3.639 3.960 0.004 0.000 0.317 44 G C 0.020 175.006 174.900 0.142 0.000 1.327 44 G CA 0.359 45.524 45.100 0.108 0.000 0.971 44 G HN 0.276 nan 8.290 nan 0.000 0.540 45 L N 0.165 121.477 121.223 0.147 0.000 2.334 45 L HA 0.721 5.064 4.340 0.004 0.000 0.272 45 L C 0.274 177.281 176.870 0.228 0.000 1.020 45 L CA -0.584 54.367 54.840 0.186 0.000 0.812 45 L CB 1.850 44.016 42.059 0.179 0.000 1.264 45 L HN 0.615 nan 8.230 nan 0.000 0.439 46 E N 0.693 121.050 120.200 0.261 0.000 2.292 46 E HA 0.177 4.530 4.350 0.004 0.000 0.272 46 E C -1.908 174.891 176.600 0.332 0.000 0.881 46 E CA -0.701 55.883 56.400 0.307 0.000 0.754 46 E CB 2.775 32.676 29.700 0.335 0.000 1.201 46 E HN 0.430 nan 8.360 nan 0.000 0.425 47 W N 5.249 126.648 121.300 0.164 0.000 2.331 47 W HA 0.297 4.959 4.660 0.004 0.000 0.306 47 W C 0.110 176.677 176.519 0.079 0.000 1.162 47 W CA -0.172 57.247 57.345 0.123 0.000 1.232 47 W CB 0.320 29.849 29.460 0.116 0.000 1.235 47 W HN 0.621 nan 8.180 nan 0.000 0.479 48 I N 4.694 125.026 120.570 -0.397 0.000 2.429 48 I HA 0.304 4.476 4.170 0.004 0.000 0.247 48 I C 1.498 177.286 176.117 -0.550 0.000 1.099 48 I CA 1.071 62.036 61.300 -0.558 0.000 1.422 48 I CB -0.564 37.178 38.000 -0.430 0.000 1.112 48 I HN 0.558 nan 8.210 nan 0.000 0.430 49 G N 0.633 108.766 108.800 -1.112 0.000 2.327 49 G HA2 0.349 4.311 3.960 0.004 0.000 0.291 49 G HA3 0.349 4.311 3.960 0.004 0.000 0.291 49 G C -1.864 172.466 174.900 -0.950 0.000 1.290 49 G CA -0.585 43.763 45.100 -1.253 0.000 0.857 49 G HN 0.273 nan 8.290 nan 0.000 0.520 50 E N -1.197 118.686 120.200 -0.529 0.000 2.390 50 E HA 0.790 5.143 4.350 0.004 0.000 0.277 50 E C -0.830 175.736 176.600 -0.057 0.000 0.939 50 E CA -0.993 55.255 56.400 -0.254 0.000 0.769 50 E CB 2.691 32.488 29.700 0.161 0.000 1.251 50 E HN 0.749 nan 8.360 nan 0.000 0.450 51 I N 0.175 120.744 120.570 -0.002 0.000 4.092 51 I HA 0.598 4.770 4.170 0.004 0.000 0.245 51 I C -2.696 173.302 176.117 -0.198 0.000 1.044 51 I CA -2.396 58.920 61.300 0.026 0.000 1.433 51 I CB 2.871 40.867 38.000 -0.005 0.000 1.312 51 I HN 0.482 nan 8.210 nan 0.000 0.417 52 P HA 0.481 nan 4.420 nan 0.000 0.327 52 P C -0.934 176.189 177.300 -0.295 0.000 1.559 52 P CA 0.035 62.873 63.100 -0.437 0.000 1.277 52 P CB 2.481 33.656 31.700 -0.876 0.000 1.665 53 G N 2.167 110.874 108.800 -0.155 0.000 2.992 53 G HA2 -0.265 3.697 3.960 0.004 0.000 0.229 53 G HA3 -0.265 3.697 3.960 0.004 0.000 0.229 53 G C 1.278 176.111 174.900 -0.112 0.000 1.969 53 G CA 0.456 45.490 45.100 -0.110 0.000 1.603 53 G HN 0.459 nan 8.290 nan 0.000 0.573 54 S N 1.591 117.189 115.700 -0.169 0.000 2.447 54 S HA 0.305 4.777 4.470 0.004 0.000 0.233 54 S C 2.456 176.985 174.600 -0.118 0.000 1.006 54 S CA 1.720 59.834 58.200 -0.142 0.000 0.957 54 S CB -0.382 62.703 63.200 -0.192 0.000 0.773 54 S HN 2.672 nan 8.310 nan 0.000 0.507 55 G N 1.066 109.771 108.800 -0.159 0.000 2.168 55 G HA2 -0.290 3.673 3.960 0.004 0.000 0.257 55 G HA3 -0.290 3.673 3.960 0.004 0.000 0.257 55 G C 0.174 175.034 174.900 -0.067 0.000 0.997 55 G CA 0.385 45.429 45.100 -0.095 0.000 0.708 55 G HN 0.594 nan 8.290 nan 0.000 0.520 56 S N 0.407 116.022 115.700 -0.140 0.000 2.568 56 S HA 0.565 5.038 4.470 0.004 0.000 0.282 56 S C 0.754 175.421 174.600 0.112 0.000 1.338 56 S CA 0.857 59.062 58.200 0.009 0.000 1.045 56 S CB 0.950 64.186 63.200 0.058 0.000 0.873 56 S HN 1.372 nan 8.310 nan 0.000 0.516 57 T N 0.976 115.692 114.554 0.270 0.000 2.883 57 T HA 0.586 4.939 4.350 0.004 0.000 0.301 57 T C -1.360 173.495 174.700 0.257 0.000 1.158 57 T CA -1.087 61.186 62.100 0.288 0.000 1.007 57 T CB 1.322 70.308 68.868 0.196 0.000 1.186 57 T HN 0.455 nan 8.240 nan 0.000 0.499 58 N N 0.857 119.634 118.700 0.129 0.000 2.430 58 N HA 0.370 5.112 4.740 0.004 0.000 0.290 58 N C -1.914 173.607 175.510 0.019 0.000 1.063 58 N CA -0.401 52.746 53.050 0.161 0.000 0.883 58 N CB 1.978 40.600 38.487 0.226 0.000 1.465 58 N HN 0.629 nan 8.380 nan 0.000 0.493 59 Y N 0.428 120.872 120.300 0.240 0.000 2.377 59 Y HA 0.271 4.823 4.550 0.004 0.000 0.339 59 Y C 0.805 176.843 175.900 0.230 0.000 1.011 59 Y CA -0.928 57.271 58.100 0.166 0.000 1.093 59 Y CB 1.204 39.712 38.460 0.079 0.000 1.201 59 Y HN 0.417 nan 8.280 nan 0.000 0.455 60 N N 2.154 121.094 118.700 0.399 0.000 2.475 60 N HA -0.049 4.693 4.740 0.004 0.000 0.267 60 N C 0.964 176.700 175.510 0.377 0.000 1.169 60 N CA 0.235 53.570 53.050 0.475 0.000 0.947 60 N CB 1.121 39.953 38.487 0.575 0.000 1.061 60 N HN 0.764 nan 8.380 nan 0.000 0.466 61 E N 3.382 123.744 120.200 0.270 0.000 2.187 61 E HA -0.256 4.096 4.350 0.004 0.000 0.199 61 E C 1.325 177.981 176.600 0.094 0.000 1.004 61 E CA 1.487 57.983 56.400 0.159 0.000 0.813 61 E CB -0.000 29.767 29.700 0.113 0.000 0.736 61 E HN 0.738 nan 8.360 nan 0.000 0.468 62 K N -1.243 119.213 120.400 0.094 0.000 2.211 62 K HA -0.147 4.175 4.320 0.004 0.000 0.204 62 K C 0.623 177.014 176.600 -0.349 0.000 1.047 62 K CA 1.292 57.497 56.287 -0.136 0.000 0.935 62 K CB -0.093 32.299 32.500 -0.180 0.000 0.728 62 K HN 0.197 nan 8.250 nan 0.000 0.452 63 F N -0.182 119.806 119.950 0.062 0.000 2.706 63 F HA 0.220 4.749 4.527 0.004 0.000 0.313 63 F C 1.610 177.371 175.800 -0.065 0.000 1.096 63 F CA -0.516 57.495 58.000 0.019 0.000 1.219 63 F CB 0.444 39.480 39.000 0.060 0.000 1.051 63 F HN -0.216 nan 8.300 nan 0.000 0.568 64 K N 0.988 121.420 120.400 0.054 0.000 2.015 64 K HA -0.179 4.144 4.320 0.004 0.000 0.220 64 K C 2.279 178.712 176.600 -0.278 0.000 1.055 64 K CA 1.833 58.011 56.287 -0.181 0.000 0.951 64 K CB -1.082 31.344 32.500 -0.124 0.000 0.725 64 K HN 0.397 nan 8.250 nan 0.000 0.449 65 G N 0.580 109.281 108.800 -0.166 0.000 2.448 65 G HA2 -0.184 3.778 3.960 0.004 0.000 0.218 65 G HA3 -0.184 3.778 3.960 0.004 0.000 0.218 65 G C 1.602 176.418 174.900 -0.140 0.000 1.135 65 G CA 0.457 45.460 45.100 -0.162 0.000 0.784 65 G HN 0.319 nan 8.290 nan 0.000 0.543 66 K N 0.025 120.372 120.400 -0.088 0.000 2.186 66 K HA 0.294 4.616 4.320 0.004 0.000 0.202 66 K C 1.047 177.605 176.600 -0.070 0.000 1.052 66 K CA 0.543 56.803 56.287 -0.046 0.000 0.965 66 K CB 0.221 32.733 32.500 0.021 0.000 0.746 66 K HN 0.276 nan 8.250 nan 0.000 0.457 67 A N 1.052 123.814 122.820 -0.096 0.000 2.337 67 A HA 0.511 4.834 4.320 0.004 0.000 0.329 67 A C -0.743 176.613 177.584 -0.380 0.000 1.146 67 A CA -0.395 51.508 52.037 -0.223 0.000 0.800 67 A CB 1.389 20.266 19.000 -0.205 0.000 1.220 67 A HN 0.005 nan 8.150 nan 0.000 0.472 68 T N 2.261 116.574 114.554 -0.401 0.000 2.937 68 T HA 0.569 4.921 4.350 0.004 0.000 0.297 68 T C -1.079 173.452 174.700 -0.283 0.000 0.991 68 T CA -0.049 61.857 62.100 -0.322 0.000 0.990 68 T CB 0.267 69.020 68.868 -0.191 0.000 0.991 68 T HN 0.359 nan 8.240 nan 0.000 0.440 69 F N 1.942 121.958 119.950 0.110 0.000 2.432 69 F HA 0.806 5.335 4.527 0.004 0.000 0.329 69 F C 1.117 176.967 175.800 0.082 0.000 1.076 69 F CA -0.845 57.152 58.000 -0.006 0.000 1.018 69 F CB 1.481 40.462 39.000 -0.032 0.000 1.201 69 F HN 0.568 nan 8.300 nan 0.000 0.489 70 T N -1.190 113.567 114.554 0.339 0.000 2.821 70 T HA 0.884 5.236 4.350 0.004 0.000 0.306 70 T C -1.358 173.548 174.700 0.343 0.000 1.313 70 T CA -0.969 61.294 62.100 0.272 0.000 1.012 70 T CB 1.674 70.667 68.868 0.209 0.000 1.298 70 T HN 1.053 nan 8.240 nan 0.000 0.502 71 A N 0.864 123.855 122.820 0.285 0.000 2.488 71 A HA 0.691 5.014 4.320 0.004 0.000 0.298 71 A C -1.502 176.270 177.584 0.313 0.000 1.044 71 A CA -0.698 51.531 52.037 0.320 0.000 0.693 71 A CB 1.744 20.853 19.000 0.182 0.000 1.272 71 A HN 0.864 nan 8.150 nan 0.000 0.402 72 D N 2.468 123.080 120.400 0.353 0.000 2.373 72 D HA 0.310 4.952 4.640 0.004 0.000 0.227 72 D C 1.480 177.897 176.300 0.194 0.000 1.091 72 D CA 0.517 54.661 54.000 0.240 0.000 0.840 72 D CB 1.490 42.431 40.800 0.235 0.000 1.060 72 D HN 0.584 nan 8.370 nan 0.000 0.502 73 T N 0.636 115.292 114.554 0.170 0.000 2.708 73 T HA -0.194 4.158 4.350 0.004 0.000 0.266 73 T C 1.906 176.617 174.700 0.020 0.000 1.037 73 T CA 1.587 63.783 62.100 0.161 0.000 1.146 73 T CB -0.290 68.645 68.868 0.111 0.000 0.865 73 T HN 0.358 nan 8.240 nan 0.000 0.435 74 S N 2.939 118.637 115.700 -0.003 0.000 2.348 74 S HA -0.127 4.345 4.470 0.004 0.000 0.221 74 S C 2.330 176.868 174.600 -0.103 0.000 1.033 74 S CA 1.280 59.454 58.200 -0.043 0.000 1.010 74 S CB -1.058 62.132 63.200 -0.018 0.000 0.891 74 S HN 0.760 nan 8.310 nan 0.000 0.442 75 S N 1.547 117.187 115.700 -0.100 0.000 2.607 75 S HA 0.112 4.585 4.470 0.004 0.000 0.224 75 S C 0.372 174.782 174.600 -0.318 0.000 0.969 75 S CA 0.275 58.389 58.200 -0.142 0.000 0.927 75 S CB -1.128 62.039 63.200 -0.055 0.000 0.772 75 S HN 0.602 nan 8.310 nan 0.000 0.533 76 N N 0.519 118.900 118.700 -0.532 0.000 2.735 76 N HA -0.125 4.617 4.740 0.004 0.000 0.248 76 N C -1.030 173.764 175.510 -1.194 0.000 1.083 76 N CA 1.040 53.338 53.050 -1.253 0.000 0.703 76 N CB -1.609 36.377 38.487 -0.836 0.000 1.005 76 N HN 0.458 nan 8.380 nan 0.000 0.550 77 T N -0.303 113.876 114.554 -0.625 0.000 2.876 77 T HA 0.794 5.147 4.350 0.004 0.000 0.289 77 T C -0.165 174.491 174.700 -0.074 0.000 1.014 77 T CA -0.265 61.638 62.100 -0.328 0.000 0.986 77 T CB 2.082 70.754 68.868 -0.327 0.000 1.021 77 T HN 0.289 nan 8.240 nan 0.000 0.458 78 A N 2.192 124.963 122.820 -0.082 0.000 2.380 78 A HA 0.909 5.231 4.320 0.004 0.000 0.315 78 A C -1.821 175.737 177.584 -0.043 0.000 1.101 78 A CA -0.723 51.389 52.037 0.124 0.000 0.771 78 A CB 1.042 20.235 19.000 0.322 0.000 1.287 78 A HN 0.796 nan 8.150 nan 0.000 0.436 79 Y N -0.349 120.179 120.300 0.380 0.000 2.553 79 Y HA 0.672 5.224 4.550 0.004 0.000 0.347 79 Y C -0.124 175.689 175.900 -0.145 0.000 1.019 79 Y CA -0.623 57.581 58.100 0.173 0.000 1.032 79 Y CB 2.467 40.977 38.460 0.084 0.000 1.284 79 Y HN 0.736 nan 8.280 nan 0.000 0.466 80 M N 3.165 122.546 119.600 -0.363 0.000 2.259 80 M HA 0.433 4.915 4.480 0.004 0.000 0.304 80 M C -1.539 174.572 176.300 -0.315 0.000 1.019 80 M CA -0.407 54.547 55.300 -0.577 0.000 0.922 80 M CB 1.905 33.711 32.600 -1.324 0.000 1.600 80 M HN 0.885 nan 8.290 nan 0.000 0.433 81 Q N 4.001 123.661 119.800 -0.235 0.000 2.195 81 Q HA 0.882 5.225 4.340 0.004 0.000 0.250 81 Q C -1.930 173.944 176.000 -0.210 0.000 0.988 81 Q CA -0.736 54.957 55.803 -0.183 0.000 0.911 81 Q CB 1.873 30.531 28.738 -0.133 0.000 1.258 81 Q HN 0.870 nan 8.270 nan 0.000 0.475 82 L N 0.855 122.078 121.223 0.000 0.000 2.643 82 L HA 0.452 4.794 4.340 0.004 0.000 0.256 82 L C -0.960 175.926 176.870 0.027 0.000 0.931 82 L CA -0.624 54.229 54.840 0.021 0.000 0.895 82 L CB 2.498 44.574 42.059 0.028 0.000 1.430 82 L HN 0.932 nan 8.230 nan 0.000 0.419 83 T N -3.363 111.217 114.554 0.043 0.000 2.838 83 T HA 0.319 4.671 4.350 0.004 0.000 0.292 83 T C 0.839 175.574 174.700 0.059 0.000 1.113 83 T CA 0.061 62.183 62.100 0.038 0.000 1.008 83 T CB 1.615 70.498 68.868 0.024 0.000 1.259 83 T HN 0.623 nan 8.240 nan 0.000 0.520 84 S N -0.348 115.383 115.700 0.052 0.000 2.423 84 S HA -0.145 4.328 4.470 0.004 0.000 0.231 84 S C 1.685 176.331 174.600 0.077 0.000 1.014 84 S CA 1.474 59.714 58.200 0.066 0.000 0.965 84 S CB -0.805 62.424 63.200 0.048 0.000 0.785 84 S HN 0.897 nan 8.310 nan 0.000 0.495 85 E N 1.986 122.223 120.200 0.062 0.000 2.265 85 E HA -0.160 4.192 4.350 0.004 0.000 0.196 85 E C 0.901 177.561 176.600 0.099 0.000 0.996 85 E CA 1.515 57.951 56.400 0.059 0.000 0.832 85 E CB -0.402 29.314 29.700 0.027 0.000 0.756 85 E HN 0.544 nan 8.360 nan 0.000 0.491 86 D N -0.085 120.394 120.400 0.131 0.000 2.339 86 D HA 0.054 4.696 4.640 0.004 0.000 0.217 86 D C -0.246 176.204 176.300 0.250 0.000 1.050 86 D CA 0.173 54.304 54.000 0.218 0.000 0.856 86 D CB 0.262 41.179 40.800 0.196 0.000 0.922 86 D HN -0.008 nan 8.370 nan 0.000 0.518 87 S N 0.668 116.472 115.700 0.174 0.000 2.510 87 S HA 0.519 4.991 4.470 0.004 0.000 0.279 87 S C 0.249 174.919 174.600 0.118 0.000 1.284 87 S CA -0.311 57.989 58.200 0.167 0.000 1.059 87 S CB 1.181 64.468 63.200 0.144 0.000 0.901 87 S HN 0.348 nan 8.310 nan 0.000 0.491 88 A N 3.092 125.958 122.820 0.077 0.000 2.490 88 A HA 0.583 4.905 4.320 0.004 0.000 0.292 88 A C -1.444 176.028 177.584 -0.187 0.000 1.047 88 A CA -0.705 51.266 52.037 -0.110 0.000 0.632 88 A CB 0.558 19.337 19.000 -0.369 0.000 1.323 88 A HN 0.521 nan 8.150 nan 0.000 0.448 89 V N 0.990 120.751 119.914 -0.255 0.000 2.439 89 V HA 0.494 4.617 4.120 0.004 0.000 0.282 89 V C -1.111 174.677 176.094 -0.510 0.000 1.039 89 V CA -0.089 62.048 62.300 -0.272 0.000 0.913 89 V CB 0.799 32.490 31.823 -0.219 0.000 0.983 89 V HN 0.666 nan 8.190 nan 0.000 0.460 90 Y N 4.019 124.226 120.300 -0.154 0.000 2.360 90 Y HA 0.633 5.185 4.550 0.004 0.000 0.337 90 Y C -0.401 175.421 175.900 -0.129 0.000 1.039 90 Y CA -0.510 57.581 58.100 -0.015 0.000 1.109 90 Y CB 1.520 40.048 38.460 0.114 0.000 1.201 90 Y HN 0.520 nan 8.280 nan 0.000 0.458 91 Y N 1.496 122.019 120.300 0.372 0.000 2.485 91 Y HA 0.576 5.129 4.550 0.004 0.000 0.345 91 Y C -0.007 175.964 175.900 0.118 0.000 0.998 91 Y CA -1.393 56.883 58.100 0.295 0.000 1.059 91 Y CB 1.514 40.240 38.460 0.444 0.000 1.234 91 Y HN 0.727 nan 8.280 nan 0.000 0.461 92 c N 0.678 119.278 118.600 0.001 0.000 2.454 92 c HA 1.036 5.608 4.570 0.004 0.000 0.336 92 c C -0.264 173.572 174.090 -0.424 0.000 1.189 92 c CA -0.831 55.116 56.329 -0.637 0.000 1.877 92 c CB 0.479 42.288 42.510 -1.168 0.000 2.348 92 c HN 1.048 nan 8.230 nan 0.000 0.508 93 A N 2.303 124.774 122.820 -0.581 0.000 2.547 93 A HA 0.772 5.094 4.320 0.004 0.000 0.297 93 A C -0.763 176.572 177.584 -0.415 0.000 1.056 93 A CA -0.563 51.146 52.037 -0.547 0.000 0.688 93 A CB 1.084 19.465 19.000 -1.032 0.000 1.282 93 A HN 1.019 nan 8.150 nan 0.000 0.400 94 R N 1.723 122.042 120.500 -0.301 0.000 2.220 94 R HA 0.429 4.772 4.340 0.004 0.000 0.340 94 R C 0.776 176.976 176.300 -0.167 0.000 1.076 94 R CA 0.684 56.643 56.100 -0.234 0.000 0.920 94 R CB 0.486 30.566 30.300 -0.367 0.000 1.062 94 R HN 0.929 nan 8.270 nan 0.000 0.469 95 G N 2.463 111.224 108.800 -0.065 0.000 3.372 95 G HA2 -0.033 3.929 3.960 0.004 0.000 0.178 95 G HA3 -0.033 3.929 3.960 0.004 0.000 0.178 95 G C -0.340 174.689 174.900 0.215 0.000 1.817 95 G CA -0.097 45.025 45.100 0.037 0.000 0.996 95 G HN 0.805 nan 8.290 nan 0.000 0.559 96 H N -0.841 118.358 119.070 0.215 0.000 2.496 96 H HA 0.689 5.248 4.556 0.004 0.000 0.342 96 H C -0.184 175.344 175.328 0.333 0.000 1.170 96 H CA -0.236 55.970 56.048 0.264 0.000 1.274 96 H CB 1.589 31.424 29.762 0.122 0.000 1.538 96 H HN 0.489 nan 8.280 nan 0.000 0.542 97 S N 1.850 117.674 115.700 0.207 0.000 2.600 97 S HA 0.285 4.758 4.470 0.004 0.000 0.300 97 S C -0.641 174.171 174.600 0.353 0.000 1.087 97 S CA -1.119 57.063 58.200 -0.030 0.000 0.965 97 S CB 0.335 63.096 63.200 -0.732 0.000 1.089 97 S HN 0.795 nan 8.310 nan 0.000 0.496 98 Y N 1.313 121.594 120.300 -0.031 0.000 2.861 98 Y HA -0.060 4.493 4.550 0.004 0.000 0.375 98 Y C 0.212 175.978 175.900 -0.224 0.000 1.293 98 Y CA -0.484 57.554 58.100 -0.103 0.000 1.651 98 Y CB -1.429 36.834 38.460 -0.328 0.000 1.156 98 Y HN 0.895 nan 8.280 nan 0.000 0.533 99 Y N 0.977 121.410 120.300 0.222 0.000 2.852 99 Y HA -0.167 4.385 4.550 0.004 0.000 0.158 99 Y C 0.643 176.578 175.900 0.059 0.000 1.687 99 Y CA -0.246 57.900 58.100 0.077 0.000 1.064 99 Y CB -1.724 36.762 38.460 0.043 0.000 1.658 99 Y HN 0.971 nan 8.280 nan 0.000 0.321 100 G N 2.415 111.239 108.800 0.040 0.000 2.855 100 G HA2 0.202 4.165 3.960 0.004 0.000 0.248 100 G HA3 0.202 4.165 3.960 0.004 0.000 0.248 100 G C 0.067 174.936 174.900 -0.052 0.000 1.243 100 G CA 0.135 45.224 45.100 -0.017 0.000 0.881 100 G HN 0.828 nan 8.290 nan 0.000 0.598 101 D N -1.328 118.991 120.400 -0.134 0.000 2.384 101 D HA 0.421 5.064 4.640 0.004 0.000 0.250 101 D C -1.164 174.872 176.300 -0.440 0.000 1.029 101 D CA 0.078 53.956 54.000 -0.205 0.000 0.990 101 D CB 1.592 42.203 40.800 -0.314 0.000 1.175 101 D HN 0.272 nan 8.370 nan 0.000 0.532 102 Y N -0.295 119.900 120.300 -0.176 0.000 2.327 102 Y HA 0.244 4.797 4.550 0.004 0.000 0.325 102 Y C -0.719 175.112 175.900 -0.116 0.000 0.999 102 Y CA -0.948 57.099 58.100 -0.087 0.000 1.195 102 Y CB 1.036 39.394 38.460 -0.169 0.000 1.132 102 Y HN 0.235 nan 8.280 nan 0.000 0.455 103 W N 2.148 123.429 121.300 -0.033 0.000 2.365 103 W HA 0.615 5.277 4.660 0.004 0.000 0.316 103 W C 0.809 177.344 176.519 0.027 0.000 1.164 103 W CA -0.419 56.904 57.345 -0.036 0.000 1.204 103 W CB 1.280 30.669 29.460 -0.117 0.000 1.213 103 W HN 0.687 nan 8.180 nan 0.000 0.539 104 G N 1.702 110.660 108.800 0.264 0.000 2.653 104 G HA2 0.090 4.052 3.960 0.004 0.000 0.265 104 G HA3 0.090 4.052 3.960 0.004 0.000 0.265 104 G C 0.659 175.757 174.900 0.330 0.000 1.237 104 G CA -0.442 44.790 45.100 0.219 0.000 0.946 104 G HN 0.556 nan 8.290 nan 0.000 0.522 105 Q N -0.185 119.761 119.800 0.244 0.000 2.444 105 Q HA 0.245 4.588 4.340 0.004 0.000 0.206 105 Q C 0.781 176.956 176.000 0.291 0.000 0.948 105 Q CA 0.873 56.827 55.803 0.253 0.000 0.946 105 Q CB -0.385 28.441 28.738 0.146 0.000 1.027 105 Q HN 1.784 nan 8.270 nan 0.000 0.513 106 G N 0.239 109.168 108.800 0.215 0.000 2.692 106 G HA2 -0.147 3.816 3.960 0.004 0.000 0.686 106 G HA3 -0.147 3.816 3.960 0.004 0.000 0.686 106 G C -0.949 173.903 174.900 -0.080 0.000 1.243 106 G CA -0.247 44.710 45.100 -0.238 0.000 0.782 106 G HN 0.211 nan 8.290 nan 0.000 0.625 107 T N 1.020 115.530 114.554 -0.072 0.000 2.840 107 T HA 0.612 4.965 4.350 0.004 0.000 0.287 107 T C 0.207 174.949 174.700 0.070 0.000 0.991 107 T CA 0.234 62.368 62.100 0.056 0.000 0.964 107 T CB 1.632 70.588 68.868 0.146 0.000 0.954 107 T HN 1.129 nan 8.240 nan 0.000 0.438 108 S N 2.783 118.517 115.700 0.057 0.000 2.489 108 S HA 0.535 5.008 4.470 0.004 0.000 0.277 108 S C -0.241 174.434 174.600 0.126 0.000 1.230 108 S CA -0.514 57.728 58.200 0.069 0.000 1.053 108 S CB 0.122 63.345 63.200 0.039 0.000 0.955 108 S HN 0.485 nan 8.310 nan 0.000 0.488 109 V N 5.574 125.602 119.914 0.190 0.000 2.448 109 V HA 0.483 4.606 4.120 0.004 0.000 0.295 109 V C -0.041 176.158 176.094 0.175 0.000 1.025 109 V CA -0.622 61.798 62.300 0.201 0.000 0.859 109 V CB 1.902 33.904 31.823 0.298 0.000 0.988 109 V HN 0.930 nan 8.190 nan 0.000 0.431 110 T N 4.232 118.875 114.554 0.149 0.000 2.807 110 T HA 0.614 4.966 4.350 0.004 0.000 0.279 110 T C -0.523 174.279 174.700 0.171 0.000 0.993 110 T CA -0.462 61.738 62.100 0.167 0.000 0.970 110 T CB 1.794 70.767 68.868 0.175 0.000 0.950 110 T HN 0.319 nan 8.240 nan 0.000 0.441 111 V N 3.002 123.015 119.914 0.165 0.000 2.378 111 V HA 0.813 4.935 4.120 0.004 0.000 0.288 111 V C -0.141 176.033 176.094 0.133 0.000 1.016 111 V CA -0.454 61.925 62.300 0.133 0.000 0.840 111 V CB 1.276 33.161 31.823 0.104 0.000 0.994 111 V HN 0.985 nan 8.190 nan 0.000 0.431 112 S N 3.081 118.857 115.700 0.126 0.000 2.552 112 S HA 0.397 4.869 4.470 0.004 0.000 0.272 112 S C 0.357 174.948 174.600 -0.015 0.000 1.150 112 S CA -0.125 58.113 58.200 0.064 0.000 0.849 112 S CB 2.249 65.534 63.200 0.143 0.000 1.113 112 S HN 0.481 nan 8.310 nan 0.000 0.458 113 S N 1.419 117.061 115.700 -0.097 0.000 2.548 113 S HA 0.398 4.870 4.470 0.004 0.000 0.215 113 S C 0.879 175.346 174.600 -0.222 0.000 0.976 113 S CA 0.292 58.425 58.200 -0.112 0.000 0.908 113 S CB -0.136 63.011 63.200 -0.089 0.000 0.781 113 S HN 1.008 nan 8.310 nan 0.000 0.519 114 A N 1.867 124.409 122.820 -0.464 0.000 2.445 114 A HA 0.523 4.845 4.320 0.004 0.000 0.242 114 A C 0.443 177.667 177.584 -0.600 0.000 1.075 114 A CA -0.221 51.377 52.037 -0.732 0.000 0.777 114 A CB 0.247 18.436 19.000 -1.352 0.000 1.013 114 A HN 0.298 nan 8.150 nan 0.000 0.493 115 S N 0.454 115.981 115.700 -0.287 0.000 2.617 115 S HA 0.457 4.930 4.470 0.004 0.000 0.283 115 S C 0.326 175.053 174.600 0.213 0.000 1.189 115 S CA -0.561 57.636 58.200 -0.006 0.000 1.036 115 S CB 1.126 64.334 63.200 0.015 0.000 1.014 115 S HN 0.772 nan 8.310 nan 0.000 0.522 116 T N 2.998 117.752 114.554 0.333 0.000 2.946 116 T HA 0.164 4.516 4.350 0.004 0.000 0.312 116 T C 0.051 174.928 174.700 0.294 0.000 1.066 116 T CA 0.374 62.711 62.100 0.394 0.000 1.138 116 T CB -0.111 68.908 68.868 0.251 0.000 1.014 116 T HN 0.537 nan 8.240 nan 0.000 0.544 117 K N 1.290 121.892 120.400 0.336 0.000 2.575 117 K HA 0.437 4.760 4.320 0.004 0.000 0.255 117 K C -0.162 176.541 176.600 0.173 0.000 0.953 117 K CA -0.620 55.799 56.287 0.220 0.000 0.840 117 K CB 1.349 33.953 32.500 0.173 0.000 1.303 117 K HN 0.780 nan 8.250 nan 0.000 0.438 118 G N 3.890 112.772 108.800 0.135 0.000 2.503 118 G HA2 0.380 4.343 3.960 0.004 0.000 0.257 118 G HA3 0.380 4.343 3.960 0.004 0.000 0.257 118 G C -2.388 172.510 174.900 -0.003 0.000 1.214 118 G CA -0.875 44.259 45.100 0.055 0.000 0.839 118 G HN 0.419 nan 8.290 nan 0.000 0.559 119 P HA 0.301 nan 4.420 nan 0.000 0.278 119 P C -0.503 176.737 177.300 -0.100 0.000 1.258 119 P CA -0.455 62.627 63.100 -0.030 0.000 0.811 119 P CB 1.616 33.273 31.700 -0.072 0.000 1.063 120 S N -0.152 115.456 115.700 -0.152 0.000 2.489 120 S HA 0.423 4.895 4.470 0.004 0.000 0.291 120 S C -0.244 173.996 174.600 -0.599 0.000 1.151 120 S CA -0.592 57.371 58.200 -0.395 0.000 1.082 120 S CB 0.838 63.774 63.200 -0.439 0.000 1.019 120 S HN 0.201 nan 8.310 nan 0.000 0.492 121 V N 4.425 123.961 119.914 -0.631 0.000 2.384 121 V HA 0.537 4.659 4.120 0.004 0.000 0.287 121 V C -1.108 174.648 176.094 -0.565 0.000 1.020 121 V CA -0.570 61.449 62.300 -0.469 0.000 0.850 121 V CB 0.469 32.142 31.823 -0.251 0.000 0.987 121 V HN 0.712 nan 8.190 nan 0.000 0.436 122 F N 5.973 125.947 119.950 0.039 0.000 2.492 122 F HA 0.693 5.221 4.527 0.003 0.000 0.327 122 F C -2.117 173.721 175.800 0.063 0.000 1.079 122 F CA -2.902 55.126 58.000 0.046 0.000 0.967 122 F CB 1.822 40.852 39.000 0.049 0.000 1.169 122 F HN 0.276 nan 8.300 nan 0.000 0.472 123 P HA 0.305 nan 4.420 nan 0.000 0.282 123 P C -1.001 176.412 177.300 0.188 0.000 1.249 123 P CA -0.284 62.936 63.100 0.200 0.000 0.806 123 P CB 1.603 33.402 31.700 0.165 0.000 0.984 124 L N 2.061 123.393 121.223 0.182 0.000 2.371 124 L HA 0.428 4.770 4.340 0.004 0.000 0.262 124 L C 0.748 177.688 176.870 0.117 0.000 1.054 124 L CA -0.819 54.106 54.840 0.142 0.000 0.924 124 L CB 0.638 42.789 42.059 0.153 0.000 1.295 124 L HN 0.389 nan 8.230 nan 0.000 0.441 125 A N 5.232 128.110 122.820 0.097 0.000 2.450 125 A HA 0.467 4.789 4.320 0.004 0.000 0.255 125 A C -1.989 175.627 177.584 0.053 0.000 1.096 125 A CA -0.970 51.116 52.037 0.080 0.000 0.778 125 A CB -0.366 18.679 19.000 0.075 0.000 1.031 125 A HN 0.398 nan 8.150 nan 0.000 0.494 126 P HA 0.066 nan 4.420 nan 0.000 0.267 126 P C -0.258 177.056 177.300 0.023 0.000 1.200 126 P CA 0.343 63.455 63.100 0.020 0.000 0.772 126 P CB 0.277 31.983 31.700 0.011 0.000 0.855 127 S N 0.871 116.579 115.700 0.013 0.000 3.697 127 S HA -0.132 4.340 4.470 0.004 0.000 0.569 127 S C 1.486 176.096 174.600 0.016 0.000 0.803 127 S CA 0.486 58.693 58.200 0.013 0.000 1.299 127 S CB -1.176 62.031 63.200 0.013 0.000 1.561 127 S HN 0.638 nan 8.310 nan 0.000 0.611 128 S N 2.889 118.597 115.700 0.013 0.000 2.456 128 S HA -0.177 4.296 4.470 0.004 0.000 0.232 128 S C 1.491 176.099 174.600 0.013 0.000 1.046 128 S CA 1.151 59.359 58.200 0.013 0.000 1.175 128 S CB -0.102 63.103 63.200 0.009 0.000 1.129 128 S HN 0.721 nan 8.310 nan 0.000 0.420 129 K N 0.957 121.364 120.400 0.010 0.000 2.896 129 K HA 0.352 4.674 4.320 0.004 0.000 0.210 129 K C -0.338 176.268 176.600 0.010 0.000 1.116 129 K CA -0.021 56.272 56.287 0.010 0.000 1.050 129 K CB 0.842 33.347 32.500 0.008 0.000 0.812 129 K HN 0.382 nan 8.250 nan 0.000 0.462 130 S N -1.497 114.210 115.700 0.011 0.000 2.697 130 S HA 0.634 5.106 4.470 0.004 0.000 0.289 130 S C 0.266 174.875 174.600 0.014 0.000 1.149 130 S CA -0.276 57.931 58.200 0.011 0.000 0.850 130 S CB 2.047 65.251 63.200 0.008 0.000 1.151 130 S HN -0.002 nan 8.310 nan 0.000 0.491 131 T N 0.618 115.180 114.554 0.014 0.000 3.211 131 T HA 0.311 4.664 4.350 0.004 0.000 0.261 131 T C -0.274 174.435 174.700 0.015 0.000 0.880 131 T CA -0.013 62.098 62.100 0.018 0.000 0.903 131 T CB 0.166 69.046 68.868 0.020 0.000 1.264 131 T HN 0.506 nan 8.240 nan 0.000 0.532 132 S N 1.515 117.222 115.700 0.012 0.000 2.474 132 S HA 0.590 5.063 4.470 0.004 0.000 0.320 132 S C 0.658 175.262 174.600 0.006 0.000 1.067 132 S CA -0.461 57.745 58.200 0.009 0.000 1.127 132 S CB 0.892 64.097 63.200 0.009 0.000 0.971 132 S HN 0.561 nan 8.310 nan 0.000 0.472 133 G N 0.713 109.516 108.800 0.004 0.000 4.750 133 G HA2 0.486 4.448 3.960 0.004 0.000 0.266 133 G HA3 0.486 4.448 3.960 0.004 0.000 0.266 133 G C 0.783 175.683 174.900 -0.001 0.000 1.000 133 G CA 0.218 45.319 45.100 0.001 0.000 0.776 133 G HN 1.083 nan 8.290 nan 0.000 0.357 134 G N 0.565 109.365 108.800 0.000 0.000 5.045 134 G HA2 -0.216 3.746 3.960 0.004 0.000 0.229 134 G HA3 -0.216 3.746 3.960 0.004 0.000 0.229 134 G C 0.378 175.274 174.900 -0.006 0.000 1.440 134 G CA 0.761 45.860 45.100 -0.002 0.000 0.936 134 G HN 1.355 nan 8.290 nan 0.000 0.690 135 T N 0.501 115.048 114.554 -0.012 0.000 2.876 135 T HA 0.853 5.205 4.350 0.004 0.000 0.289 135 T C -0.104 174.579 174.700 -0.030 0.000 1.014 135 T CA 0.458 62.543 62.100 -0.024 0.000 0.986 135 T CB 2.118 70.970 68.868 -0.027 0.000 1.021 135 T HN 1.804 nan 8.240 nan 0.000 0.458 136 A N 1.460 124.251 122.820 -0.048 0.000 2.384 136 A HA 0.987 5.309 4.320 0.004 0.000 0.312 136 A C -0.561 176.968 177.584 -0.092 0.000 1.113 136 A CA -1.027 50.978 52.037 -0.053 0.000 0.779 136 A CB 1.300 20.275 19.000 -0.041 0.000 1.307 136 A HN 1.240 nan 8.150 nan 0.000 0.436 137 A N 0.319 123.095 122.820 -0.074 0.000 2.350 137 A HA 0.844 5.167 4.320 0.004 0.000 0.324 137 A C -0.751 176.781 177.584 -0.087 0.000 1.118 137 A CA -0.410 51.572 52.037 -0.091 0.000 0.783 137 A CB 0.601 19.580 19.000 -0.035 0.000 1.236 137 A HN 1.968 nan 8.150 nan 0.000 0.457 138 L N -0.930 120.211 121.223 -0.136 0.000 2.600 138 L HA 1.074 5.416 4.340 0.004 0.000 0.257 138 L C 0.051 176.885 176.870 -0.061 0.000 1.048 138 L CA 0.053 54.849 54.840 -0.073 0.000 0.869 138 L CB 1.157 43.159 42.059 -0.094 0.000 1.482 138 L HN 1.513 nan 8.230 nan 0.000 0.408 139 G N -1.605 107.287 108.800 0.152 0.000 2.348 139 G HA2 0.545 4.507 3.960 0.004 0.000 0.296 139 G HA3 0.545 4.507 3.960 0.004 0.000 0.296 139 G C -2.036 173.151 174.900 0.479 0.000 1.258 139 G CA -0.094 45.241 45.100 0.392 0.000 0.868 139 G HN 0.833 nan 8.290 nan 0.000 0.488 140 c N -0.632 118.222 118.600 0.422 0.000 2.783 140 c HA 0.729 5.301 4.570 0.004 0.000 0.312 140 c C -0.801 173.412 174.090 0.206 0.000 1.182 140 c CA -0.562 55.908 56.329 0.235 0.000 1.432 140 c CB 0.907 43.455 42.510 0.063 0.000 1.933 140 c HN 0.872 nan 8.230 nan 0.000 0.473 141 L N 4.115 125.452 121.223 0.189 0.000 2.280 141 L HA 0.720 5.062 4.340 0.004 0.000 0.287 141 L C -0.685 176.266 176.870 0.135 0.000 1.023 141 L CA 0.116 55.080 54.840 0.206 0.000 0.819 141 L CB 1.197 43.422 42.059 0.276 0.000 1.212 141 L HN 0.491 nan 8.230 nan 0.000 0.420 142 V N 5.837 125.824 119.914 0.121 0.000 2.304 142 V HA 0.402 4.524 4.120 0.004 0.000 0.262 142 V C 0.201 176.406 176.094 0.185 0.000 1.061 142 V CA -0.515 61.822 62.300 0.061 0.000 0.872 142 V CB 0.455 32.288 31.823 0.017 0.000 1.077 142 V HN 0.793 nan 8.190 nan 0.000 0.480 143 K N 3.003 123.487 120.400 0.140 0.000 2.208 143 K HA 0.433 4.756 4.320 0.004 0.000 0.247 143 K C -0.553 176.172 176.600 0.207 0.000 0.953 143 K CA -0.550 55.869 56.287 0.220 0.000 0.837 143 K CB 1.077 33.749 32.500 0.287 0.000 1.131 143 K HN 0.586 nan 8.250 nan 0.000 0.431 144 D N 1.997 122.500 120.400 0.170 0.000 2.828 144 D HA -0.215 4.427 4.640 0.004 0.000 0.241 144 D C -1.221 175.163 176.300 0.140 0.000 1.142 144 D CA 1.263 55.327 54.000 0.107 0.000 0.755 144 D CB -1.469 39.394 40.800 0.105 0.000 1.014 144 D HN 0.513 nan 8.370 nan 0.000 0.420 145 Y N -1.614 118.721 120.300 0.058 0.000 2.598 145 Y HA 0.821 5.373 4.550 0.003 0.000 0.340 145 Y C -0.804 175.233 175.900 0.228 0.000 1.038 145 Y CA -1.716 56.365 58.100 -0.032 0.000 1.100 145 Y CB 1.673 39.893 38.460 -0.400 0.000 1.281 145 Y HN -0.024 nan 8.280 nan 0.000 0.488 146 F N 2.593 122.641 119.950 0.163 0.000 2.669 146 F HA 0.606 5.135 4.527 0.003 0.000 0.315 146 F C -3.110 172.919 175.800 0.381 0.000 1.109 146 F CA -1.924 56.236 58.000 0.266 0.000 1.028 146 F CB 2.230 41.338 39.000 0.181 0.000 1.287 146 F HN 0.426 nan 8.300 nan 0.000 0.452 147 P HA 0.284 nan 4.420 nan 0.000 0.310 147 P C -1.015 176.157 177.300 -0.213 0.000 1.309 147 P CA -0.277 62.237 63.100 -0.977 0.000 0.769 147 P CB 1.098 32.207 31.700 -0.985 0.000 1.327 148 E N 0.214 120.148 120.200 -0.444 0.000 2.409 148 E HA 0.193 4.546 4.350 0.004 0.000 0.257 148 E C -1.762 174.774 176.600 -0.106 0.000 1.150 148 E CA -1.006 55.258 56.400 -0.227 0.000 0.942 148 E CB -0.248 29.204 29.700 -0.415 0.000 0.979 148 E HN 0.462 nan 8.360 nan 0.000 0.447 149 P HA 0.312 nan 4.420 nan 0.000 0.293 149 P C -1.276 176.030 177.300 0.010 0.000 1.303 149 P CA -0.597 62.503 63.100 -0.000 0.000 0.972 149 P CB 1.560 33.236 31.700 -0.040 0.000 1.377 150 V N -3.116 116.748 119.914 -0.083 0.000 2.864 150 V HA 0.885 5.008 4.120 0.004 0.000 0.314 150 V C -0.180 175.843 176.094 -0.118 0.000 1.073 150 V CA -0.694 61.500 62.300 -0.177 0.000 0.956 150 V CB 1.190 32.713 31.823 -0.501 0.000 1.023 150 V HN 0.813 nan 8.190 nan 0.000 0.435 151 T N -0.183 114.307 114.554 -0.108 0.000 2.912 151 T HA 0.874 5.226 4.350 0.004 0.000 0.288 151 T C -0.754 173.886 174.700 -0.100 0.000 1.030 151 T CA -0.783 61.269 62.100 -0.079 0.000 1.020 151 T CB 1.746 70.574 68.868 -0.066 0.000 1.056 151 T HN 1.061 nan 8.240 nan 0.000 0.480 152 V N 1.955 121.819 119.914 -0.082 0.000 2.733 152 V HA 0.757 4.879 4.120 0.004 0.000 0.306 152 V C -0.176 175.858 176.094 -0.101 0.000 1.084 152 V CA -0.787 61.435 62.300 -0.129 0.000 0.905 152 V CB 1.840 33.605 31.823 -0.098 0.000 1.010 152 V HN 1.342 nan 8.190 nan 0.000 0.424 153 S N 2.431 118.027 115.700 -0.173 0.000 2.671 153 S HA 0.849 5.322 4.470 0.004 0.000 0.299 153 S C -1.798 172.662 174.600 -0.233 0.000 1.116 153 S CA -0.767 57.385 58.200 -0.081 0.000 0.912 153 S CB 2.097 65.271 63.200 -0.043 0.000 1.130 153 S HN 0.545 nan 8.310 nan 0.000 0.501 154 W N 0.972 122.272 121.300 -0.001 0.000 2.600 154 W HA 0.540 5.203 4.660 0.005 0.000 0.325 154 W C -0.358 176.182 176.519 0.035 0.000 1.034 154 W CA -0.133 57.227 57.345 0.024 0.000 1.226 154 W CB 0.976 30.452 29.460 0.027 0.000 1.379 154 W HN 0.845 nan 8.180 nan 0.000 0.466 155 N N 2.280 121.100 118.700 0.199 0.000 2.696 155 N HA -0.231 4.511 4.740 0.004 0.000 0.256 155 N C 0.387 175.940 175.510 0.070 0.000 1.031 155 N CA 1.521 54.650 53.050 0.132 0.000 0.730 155 N CB -1.610 36.980 38.487 0.171 0.000 0.894 155 N HN 0.529 nan 8.380 nan 0.000 0.544 156 S N -2.242 113.471 115.700 0.021 0.000 3.350 156 S HA -0.218 4.255 4.470 0.004 0.000 0.341 156 S C 1.422 176.032 174.600 0.018 0.000 1.176 156 S CA 2.202 60.404 58.200 0.003 0.000 0.972 156 S CB -1.243 61.955 63.200 -0.003 0.000 0.953 156 S HN 1.588 nan 8.310 nan 0.000 0.565 157 G N -1.081 107.747 108.800 0.047 0.000 2.231 157 G HA2 -0.050 3.913 3.960 0.004 0.000 0.206 157 G HA3 -0.050 3.913 3.960 0.004 0.000 0.206 157 G C 0.745 175.678 174.900 0.056 0.000 0.996 157 G CA 0.744 45.873 45.100 0.048 0.000 0.645 157 G HN 1.469 nan 8.290 nan 0.000 0.498 158 A N -0.657 122.201 122.820 0.063 0.000 2.119 158 A HA 0.584 4.907 4.320 0.004 0.000 0.217 158 A C 1.133 178.760 177.584 0.073 0.000 1.153 158 A CA 1.603 53.674 52.037 0.056 0.000 0.692 158 A CB 0.027 19.056 19.000 0.048 0.000 0.799 158 A HN 1.260 nan 8.150 nan 0.000 0.458 159 L N -0.569 120.724 121.223 0.117 0.000 2.295 159 L HA 0.528 4.870 4.340 0.004 0.000 0.281 159 L C 0.554 177.477 176.870 0.088 0.000 1.018 159 L CA 0.351 55.262 54.840 0.119 0.000 0.841 159 L CB 1.318 43.505 42.059 0.213 0.000 1.218 159 L HN 0.073 nan 8.230 nan 0.000 0.424 160 T N 0.684 115.252 114.554 0.023 0.000 3.058 160 T HA 0.124 4.477 4.350 0.004 0.000 0.247 160 T C 0.506 175.161 174.700 -0.075 0.000 0.987 160 T CA 0.402 62.495 62.100 -0.010 0.000 1.062 160 T CB 0.285 69.152 68.868 -0.002 0.000 1.048 160 T HN 0.518 nan 8.240 nan 0.000 0.468 161 S N 0.523 116.179 115.700 -0.073 0.000 2.537 161 S HA 0.402 4.874 4.470 0.004 0.000 0.286 161 S C 1.440 175.934 174.600 -0.176 0.000 1.299 161 S CA 0.886 59.023 58.200 -0.106 0.000 1.067 161 S CB -0.055 63.104 63.200 -0.069 0.000 0.864 161 S HN 0.823 nan 8.310 nan 0.000 0.494 162 G N 2.853 111.515 108.800 -0.231 0.000 2.162 162 G HA2 -0.218 3.744 3.960 0.004 0.000 0.260 162 G HA3 -0.218 3.744 3.960 0.004 0.000 0.260 162 G C 0.072 174.685 174.900 -0.479 0.000 0.976 162 G CA 0.171 45.086 45.100 -0.308 0.000 0.655 162 G HN 0.991 nan 8.290 nan 0.000 0.533 163 V N 1.023 120.653 119.914 -0.474 0.000 2.432 163 V HA 0.511 4.633 4.120 0.004 0.000 0.271 163 V C 0.230 175.988 176.094 -0.560 0.000 1.046 163 V CA -0.288 61.745 62.300 -0.444 0.000 0.945 163 V CB 1.034 32.726 31.823 -0.218 0.000 0.992 163 V HN 0.419 nan 8.190 nan 0.000 0.471 164 H N 1.834 120.778 119.070 -0.209 0.000 2.727 164 H HA 0.466 5.024 4.556 0.004 0.000 0.330 164 H C -0.258 174.796 175.328 -0.456 0.000 0.986 164 H CA -0.418 55.422 56.048 -0.348 0.000 1.251 164 H CB 1.463 30.941 29.762 -0.473 0.000 1.493 164 H HN 0.587 nan 8.280 nan 0.000 0.515 165 T N 4.552 118.971 114.554 -0.226 0.000 2.758 165 T HA 0.250 4.602 4.350 0.004 0.000 0.285 165 T C -0.220 174.330 174.700 -0.250 0.000 0.981 165 T CA -0.633 61.374 62.100 -0.155 0.000 0.965 165 T CB 0.132 69.006 68.868 0.010 0.000 0.927 165 T HN 0.208 nan 8.240 nan 0.000 0.448 166 F N 3.467 123.495 119.950 0.129 0.000 2.410 166 F HA 0.388 4.917 4.527 0.003 0.000 0.334 166 F C -1.639 174.223 175.800 0.102 0.000 1.134 166 F CA -2.374 55.687 58.000 0.102 0.000 1.227 166 F CB -0.223 38.834 39.000 0.094 0.000 1.194 166 F HN 0.330 nan 8.300 nan 0.000 0.571 167 P HA 0.134 nan 4.420 nan 0.000 0.266 167 P C -0.850 176.584 177.300 0.225 0.000 1.195 167 P CA -0.192 63.025 63.100 0.196 0.000 0.768 167 P CB 0.400 32.202 31.700 0.170 0.000 0.838 168 A N 2.803 125.754 122.820 0.218 0.000 2.483 168 A HA 0.415 4.738 4.320 0.004 0.000 0.238 168 A C 0.188 177.925 177.584 0.255 0.000 1.070 168 A CA -0.128 52.072 52.037 0.271 0.000 0.770 168 A CB -0.181 18.997 19.000 0.297 0.000 1.008 168 A HN 0.466 nan 8.150 nan 0.000 0.497 169 V N 0.621 120.669 119.914 0.223 0.000 2.628 169 V HA 0.701 4.823 4.120 0.004 0.000 0.306 169 V C -0.415 175.707 176.094 0.047 0.000 1.045 169 V CA -1.104 61.276 62.300 0.134 0.000 0.905 169 V CB 1.376 33.244 31.823 0.075 0.000 0.997 169 V HN 0.851 nan 8.190 nan 0.000 0.436 170 L N 4.253 125.441 121.223 -0.059 0.000 2.260 170 L HA 0.508 4.850 4.340 0.004 0.000 0.289 170 L C 0.292 177.049 176.870 -0.188 0.000 1.057 170 L CA 0.425 55.077 54.840 -0.314 0.000 0.811 170 L CB 0.706 42.574 42.059 -0.319 0.000 1.184 170 L HN 0.919 nan 8.230 nan 0.000 0.429 171 Q N 2.186 121.865 119.800 -0.201 0.000 2.249 171 Q HA 0.288 4.631 4.340 0.004 0.000 0.226 171 Q C 1.253 177.187 176.000 -0.111 0.000 0.983 171 Q CA 0.039 55.775 55.803 -0.112 0.000 0.930 171 Q CB 0.918 29.608 28.738 -0.081 0.000 1.193 171 Q HN 0.799 nan 8.270 nan 0.000 0.508 172 S N 0.170 115.827 115.700 -0.072 0.000 2.383 172 S HA -0.219 4.254 4.470 0.004 0.000 0.229 172 S C 1.882 176.438 174.600 -0.074 0.000 1.030 172 S CA 1.466 59.628 58.200 -0.063 0.000 1.002 172 S CB -0.496 62.679 63.200 -0.042 0.000 0.829 172 S HN 0.755 nan 8.310 nan 0.000 0.467 173 S N 1.237 116.893 115.700 -0.073 0.000 2.528 173 S HA 0.187 4.659 4.470 0.004 0.000 0.244 173 S C 1.741 176.274 174.600 -0.111 0.000 0.982 173 S CA 0.886 59.041 58.200 -0.076 0.000 0.953 173 S CB -0.929 62.236 63.200 -0.059 0.000 0.754 173 S HN 1.259 nan 8.310 nan 0.000 0.529 174 G N 0.148 108.863 108.800 -0.143 0.000 2.175 174 G HA2 -0.213 3.750 3.960 0.004 0.000 0.244 174 G HA3 -0.213 3.750 3.960 0.004 0.000 0.244 174 G C -0.085 174.687 174.900 -0.213 0.000 0.982 174 G CA 0.234 45.223 45.100 -0.185 0.000 0.641 174 G HN 0.549 nan 8.290 nan 0.000 0.527 175 L N -0.126 120.984 121.223 -0.188 0.000 2.344 175 L HA 0.705 5.047 4.340 0.004 0.000 0.272 175 L C 0.501 177.176 176.870 -0.325 0.000 1.035 175 L CA -1.519 53.236 54.840 -0.140 0.000 0.807 175 L CB 0.934 42.963 42.059 -0.050 0.000 1.237 175 L HN 0.090 nan 8.230 nan 0.000 0.442 176 Y N 0.071 120.164 120.300 -0.346 0.000 2.354 176 Y HA 0.449 5.001 4.550 0.003 0.000 0.322 176 Y C 0.512 176.158 175.900 -0.424 0.000 1.253 176 Y CA -0.023 57.773 58.100 -0.506 0.000 1.272 176 Y CB 1.823 39.731 38.460 -0.920 0.000 1.255 176 Y HN 0.460 nan 8.280 nan 0.000 0.500 177 S N 2.427 118.153 115.700 0.044 0.000 2.549 177 S HA 0.778 5.251 4.470 0.004 0.000 0.280 177 S C -1.813 172.966 174.600 0.298 0.000 1.109 177 S CA -0.675 57.647 58.200 0.204 0.000 0.905 177 S CB 1.007 64.287 63.200 0.133 0.000 1.081 177 S HN 0.668 nan 8.310 nan 0.000 0.477 178 L N 2.324 123.750 121.223 0.339 0.000 2.466 178 L HA 0.789 5.131 4.340 0.004 0.000 0.258 178 L C -1.187 175.839 176.870 0.261 0.000 0.973 178 L CA -0.206 54.814 54.840 0.300 0.000 0.826 178 L CB 2.117 44.367 42.059 0.317 0.000 1.372 178 L HN 0.661 nan 8.230 nan 0.000 0.409 179 S N 1.390 117.277 115.700 0.310 0.000 2.532 179 S HA 0.700 5.173 4.470 0.004 0.000 0.301 179 S C -1.130 173.717 174.600 0.412 0.000 1.083 179 S CA -0.507 57.900 58.200 0.345 0.000 1.025 179 S CB 1.858 65.260 63.200 0.338 0.000 1.056 179 S HN 0.611 nan 8.310 nan 0.000 0.494 180 S N 1.871 117.788 115.700 0.361 0.000 2.532 180 S HA 0.764 5.237 4.470 0.004 0.000 0.299 180 S C -0.711 174.137 174.600 0.414 0.000 1.105 180 S CA -0.597 57.819 58.200 0.360 0.000 1.018 180 S CB 0.539 63.978 63.200 0.399 0.000 1.021 180 S HN 0.717 nan 8.310 nan 0.000 0.483 181 V N 2.189 122.240 119.914 0.229 0.000 3.126 181 V HA 1.026 5.148 4.120 0.004 0.000 0.314 181 V C -0.666 175.274 176.094 -0.256 0.000 1.138 181 V CA -0.741 61.599 62.300 0.067 0.000 1.034 181 V CB 1.512 33.435 31.823 0.166 0.000 1.075 181 V HN 0.825 nan 8.190 nan 0.000 0.442 182 V N 1.557 121.207 119.914 -0.440 0.000 2.924 182 V HA 0.728 4.850 4.120 0.004 0.000 0.300 182 V C -0.302 175.536 176.094 -0.427 0.000 1.227 182 V CA 0.539 62.497 62.300 -0.570 0.000 0.954 182 V CB 2.543 33.740 31.823 -1.043 0.000 1.055 182 V HN 1.506 nan 8.190 nan 0.000 0.429 183 T N 3.786 118.158 114.554 -0.302 0.000 2.829 183 T HA 0.817 5.169 4.350 0.004 0.000 0.282 183 T C -0.320 174.231 174.700 -0.249 0.000 0.990 183 T CA -0.228 61.738 62.100 -0.224 0.000 1.028 183 T CB 1.402 70.199 68.868 -0.118 0.000 0.951 183 T HN 1.604 nan 8.240 nan 0.000 0.460 184 V N -0.867 118.902 119.914 -0.240 0.000 3.040 184 V HA 0.814 4.937 4.120 0.004 0.000 0.312 184 V C -3.184 172.859 176.094 -0.084 0.000 1.115 184 V CA -3.461 58.725 62.300 -0.189 0.000 0.998 184 V CB 1.589 33.220 31.823 -0.320 0.000 1.042 184 V HN 0.646 nan 8.190 nan 0.000 0.433 185 P HA 0.216 nan 4.420 nan 0.000 0.267 185 P C 0.798 178.104 177.300 0.011 0.000 1.209 185 P CA 0.306 63.404 63.100 -0.003 0.000 0.763 185 P CB 0.991 32.701 31.700 0.016 0.000 0.816 186 S N 1.609 117.311 115.700 0.004 0.000 2.520 186 S HA -0.112 4.360 4.470 0.004 0.000 0.249 186 S C 1.149 175.768 174.600 0.033 0.000 0.983 186 S CA 1.374 59.583 58.200 0.014 0.000 0.958 186 S CB -0.740 62.465 63.200 0.008 0.000 0.750 186 S HN 0.616 nan 8.310 nan 0.000 0.527 187 S N -0.240 115.481 115.700 0.036 0.000 2.489 187 S HA 0.452 4.925 4.470 0.004 0.000 0.237 187 S C 0.497 175.130 174.600 0.056 0.000 1.220 187 S CA -0.491 57.733 58.200 0.039 0.000 1.231 187 S CB 0.560 63.775 63.200 0.026 0.000 0.900 187 S HN 0.158 nan 8.310 nan 0.000 0.492 188 S N 0.184 115.939 115.700 0.091 0.000 2.658 188 S HA 0.205 4.678 4.470 0.004 0.000 0.277 188 S C 0.571 175.258 174.600 0.145 0.000 1.078 188 S CA -0.266 58.008 58.200 0.124 0.000 1.124 188 S CB -0.248 63.095 63.200 0.238 0.000 1.016 188 S HN 0.416 nan 8.310 nan 0.000 0.543 189 L N 2.757 124.078 121.223 0.163 0.000 3.084 189 L HA 0.156 4.499 4.340 0.004 0.000 0.266 189 L C 1.512 178.438 176.870 0.092 0.000 1.149 189 L CA 1.138 56.072 54.840 0.157 0.000 0.931 189 L CB -1.185 40.939 42.059 0.108 0.000 1.211 189 L HN 0.549 nan 8.230 nan 0.000 0.428 190 G N -2.789 106.047 108.800 0.059 0.000 3.842 190 G HA2 -0.079 3.884 3.960 0.004 0.000 0.153 190 G HA3 -0.079 3.884 3.960 0.004 0.000 0.153 190 G C 0.974 175.876 174.900 0.005 0.000 1.165 190 G CA 0.487 45.605 45.100 0.030 0.000 0.819 190 G HN 0.269 nan 8.290 nan 0.000 0.717 191 T N -1.704 112.849 114.554 -0.002 0.000 3.054 191 T HA 0.409 4.761 4.350 0.004 0.000 0.255 191 T C 0.408 175.067 174.700 -0.070 0.000 1.035 191 T CA 0.287 62.373 62.100 -0.023 0.000 0.941 191 T CB 0.516 69.379 68.868 -0.008 0.000 1.026 191 T HN 0.072 nan 8.240 nan 0.000 0.533 192 Q N 1.828 121.556 119.800 -0.119 0.000 2.379 192 Q HA 0.411 4.753 4.340 0.004 0.000 0.278 192 Q C -1.014 174.729 176.000 -0.429 0.000 1.068 192 Q CA -0.346 55.274 55.803 -0.305 0.000 0.816 192 Q CB 2.433 30.898 28.738 -0.456 0.000 1.387 192 Q HN 0.526 nan 8.270 nan 0.000 0.413 193 T N -0.721 113.565 114.554 -0.447 0.000 2.867 193 T HA 0.725 5.077 4.350 0.004 0.000 0.282 193 T C -0.749 173.673 174.700 -0.464 0.000 1.000 193 T CA -0.301 61.618 62.100 -0.301 0.000 1.042 193 T CB 0.583 69.376 68.868 -0.125 0.000 0.973 193 T HN 0.336 nan 8.240 nan 0.000 0.465 194 Y N 1.896 122.278 120.300 0.137 0.000 2.349 194 Y HA 0.571 5.123 4.550 0.004 0.000 0.324 194 Y C -0.257 175.810 175.900 0.279 0.000 1.005 194 Y CA -1.500 56.754 58.100 0.256 0.000 1.240 194 Y CB 1.232 39.838 38.460 0.243 0.000 1.117 194 Y HN 0.648 nan 8.280 nan 0.000 0.463 195 I N 3.611 124.386 120.570 0.341 0.000 2.509 195 I HA 0.500 4.673 4.170 0.004 0.000 0.293 195 I C -0.526 175.447 176.117 -0.240 0.000 1.020 195 I CA -1.014 60.325 61.300 0.066 0.000 1.088 195 I CB 1.668 39.676 38.000 0.013 0.000 1.267 195 I HN 0.630 nan 8.210 nan 0.000 0.430 196 c N 2.464 120.710 118.600 -0.590 0.000 2.329 196 c HA 0.591 5.164 4.570 0.004 0.000 0.329 196 c C -0.317 173.440 174.090 -0.556 0.000 1.275 196 c CA -0.921 54.743 56.329 -1.109 0.000 1.726 196 c CB -0.202 41.337 42.510 -1.618 0.000 2.291 196 c HN 0.797 nan 8.230 nan 0.000 0.514 197 N N 1.911 120.337 118.700 -0.457 0.000 2.439 197 N HA 0.549 5.292 4.740 0.004 0.000 0.249 197 N C -0.788 174.579 175.510 -0.238 0.000 1.003 197 N CA -0.380 52.513 53.050 -0.262 0.000 0.942 197 N CB 1.524 39.906 38.487 -0.176 0.000 1.115 197 N HN 0.654 nan 8.380 nan 0.000 0.505 198 V N 2.195 121.989 119.914 -0.200 0.000 2.513 198 V HA 0.415 4.537 4.120 0.004 0.000 0.299 198 V C -0.213 175.803 176.094 -0.130 0.000 1.035 198 V CA -0.804 61.390 62.300 -0.176 0.000 0.889 198 V CB 1.495 33.205 31.823 -0.189 0.000 0.988 198 V HN 0.722 nan 8.190 nan 0.000 0.440 199 N N 1.237 119.868 118.700 -0.116 0.000 2.310 199 N HA 0.396 5.139 4.740 0.004 0.000 0.292 199 N C -1.225 174.255 175.510 -0.051 0.000 1.049 199 N CA -0.591 52.411 53.050 -0.079 0.000 0.849 199 N CB 1.228 39.667 38.487 -0.079 0.000 1.532 199 N HN 0.875 nan 8.380 nan 0.000 0.479 200 H N 3.672 122.658 119.070 -0.141 0.000 2.675 200 H HA 0.215 4.773 4.556 0.003 0.000 0.258 200 H C 0.167 175.447 175.328 -0.081 0.000 1.271 200 H CA -0.312 55.651 56.048 -0.142 0.000 1.462 200 H CB 0.705 30.373 29.762 -0.155 0.000 1.467 200 H HN 0.623 nan 8.280 nan 0.000 0.501 201 K N 2.457 122.685 120.400 -0.286 0.000 2.044 201 K HA -0.124 4.199 4.320 0.004 0.000 0.210 201 K C -0.970 175.465 176.600 -0.274 0.000 1.049 201 K CA 1.559 57.712 56.287 -0.224 0.000 0.927 201 K CB -0.700 31.700 32.500 -0.167 0.000 0.713 201 K HN 0.433 nan 8.250 nan 0.000 0.443 202 P HA -0.184 nan 4.420 nan 0.000 0.217 202 P C 1.054 178.261 177.300 -0.154 0.000 1.148 202 P CA 1.674 64.586 63.100 -0.312 0.000 0.834 202 P CB 0.047 31.509 31.700 -0.397 0.000 0.783 203 S N -3.191 112.431 115.700 -0.131 0.000 2.554 203 S HA 0.182 4.654 4.470 0.004 0.000 0.226 203 S C 0.789 175.410 174.600 0.034 0.000 0.980 203 S CA -0.073 58.169 58.200 0.069 0.000 0.939 203 S CB -0.976 62.388 63.200 0.273 0.000 0.832 203 S HN 0.004 nan 8.310 nan 0.000 0.486 204 N N 1.297 119.981 118.700 -0.027 0.000 2.721 204 N HA -0.150 4.592 4.740 0.004 0.000 0.249 204 N C -1.025 174.486 175.510 0.001 0.000 1.072 204 N CA 1.142 54.179 53.050 -0.021 0.000 0.710 204 N CB -1.964 36.516 38.487 -0.013 0.000 0.993 204 N HN 0.559 nan 8.380 nan 0.000 0.547 205 T N 1.022 115.590 114.554 0.023 0.000 2.837 205 T HA 0.470 4.823 4.350 0.004 0.000 0.285 205 T C 0.150 174.846 174.700 -0.006 0.000 0.984 205 T CA -0.351 61.766 62.100 0.028 0.000 1.049 205 T CB 1.714 70.627 68.868 0.074 0.000 0.947 205 T HN 0.278 nan 8.240 nan 0.000 0.472 206 K N 2.403 122.788 120.400 -0.026 0.000 2.581 206 K HA 0.624 4.947 4.320 0.004 0.000 0.249 206 K C -1.863 174.702 176.600 -0.059 0.000 0.966 206 K CA -0.546 55.712 56.287 -0.047 0.000 0.811 206 K CB 1.454 33.928 32.500 -0.042 0.000 1.223 206 K HN 0.381 nan 8.250 nan 0.000 0.438 207 V N 2.906 122.771 119.914 -0.083 0.000 2.789 207 V HA 0.426 4.548 4.120 0.004 0.000 0.311 207 V C -1.268 174.759 176.094 -0.111 0.000 1.073 207 V CA -0.874 61.370 62.300 -0.092 0.000 0.921 207 V CB 2.214 33.971 31.823 -0.110 0.000 1.009 207 V HN 0.771 nan 8.190 nan 0.000 0.426 208 D N 3.053 123.395 120.400 -0.096 0.000 2.391 208 D HA 0.521 5.163 4.640 0.004 0.000 0.245 208 D C -0.591 175.653 176.300 -0.093 0.000 1.069 208 D CA -0.499 53.436 54.000 -0.108 0.000 0.831 208 D CB 2.268 43.021 40.800 -0.078 0.000 1.204 208 D HN 0.423 nan 8.370 nan 0.000 0.503 209 K N 1.584 121.913 120.400 -0.117 0.000 2.413 209 K HA 0.269 4.591 4.320 0.004 0.000 0.257 209 K C -0.677 175.907 176.600 -0.027 0.000 0.946 209 K CA -0.816 55.429 56.287 -0.071 0.000 0.823 209 K CB 1.323 33.769 32.500 -0.089 0.000 1.109 209 K HN 0.135 nan 8.250 nan 0.000 0.427 210 K N 3.617 124.031 120.400 0.025 0.000 2.234 210 K HA 0.344 4.666 4.320 0.004 0.000 0.282 210 K C -1.134 175.540 176.600 0.123 0.000 1.039 210 K CA -0.619 55.716 56.287 0.080 0.000 0.928 210 K CB 0.936 33.475 32.500 0.064 0.000 1.039 210 K HN 0.379 nan 8.250 nan 0.000 0.470 211 V N 4.721 124.759 119.914 0.206 0.000 2.495 211 V HA 0.417 4.539 4.120 0.004 0.000 0.298 211 V C -0.683 175.538 176.094 0.212 0.000 1.031 211 V CA -0.471 61.960 62.300 0.219 0.000 0.871 211 V CB 1.367 33.375 31.823 0.307 0.000 0.988 211 V HN 1.050 nan 8.190 nan 0.000 0.432 212 E N 5.091 125.385 120.200 0.155 0.000 2.409 212 E HA 0.471 4.823 4.350 0.004 0.000 0.280 212 E C -3.157 173.502 176.600 0.098 0.000 1.079 212 E CA -1.857 54.626 56.400 0.138 0.000 0.840 212 E CB 1.995 31.771 29.700 0.126 0.000 1.309 212 E HN 0.388 nan 8.360 nan 0.000 0.447 213 P HA -0.178 nan 4.420 nan 0.000 0.269 213 P C -0.165 177.167 177.300 0.053 0.000 1.185 213 P CA 0.745 63.882 63.100 0.062 0.000 0.769 213 P CB 0.438 32.173 31.700 0.057 0.000 0.809 214 K N 0.000 120.426 120.400 0.043 0.000 2.780 214 K HA 0.000 4.322 4.320 0.004 0.000 0.191 214 K CA 0.000 56.309 56.287 0.036 0.000 0.838 214 K CB 0.000 32.520 32.500 0.034 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543