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 2b1a_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLEQSGAE VKKSGESLKI ScQTSGYSFS DYWIGWVRQM PGKGLEWMGI DATA SEQUENCE FPGDSDSRYS PSFEGQVTMS ADRSTNTAHL QLKPSDTALY YcARLGGDYF DATA SEQUENCE DFWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.508 176.600 -0.154 0.000 1.382 1 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 I N 3.975 124.327 120.570 -0.362 0.000 2.598 2 I HA 0.145 4.315 4.170 0.001 0.000 0.284 2 I C 0.369 176.289 176.117 -0.329 0.000 1.140 2 I CA 0.507 61.504 61.300 -0.505 0.000 1.420 2 I CB 0.567 37.847 38.000 -1.200 0.000 1.387 2 I HN 0.467 nan 8.210 nan 0.000 0.553 3 Q N 6.534 126.266 119.800 -0.114 0.000 2.331 3 Q HA 0.606 4.946 4.340 0.001 0.000 0.272 3 Q C -1.435 174.595 176.000 0.050 0.000 1.062 3 Q CA -0.802 55.004 55.803 0.004 0.000 0.806 3 Q CB 3.132 31.879 28.738 0.015 0.000 1.312 3 Q HN 0.519 nan 8.270 nan 0.000 0.431 4 L N 1.669 122.951 121.223 0.098 0.000 2.322 4 L HA 0.555 4.895 4.340 0.001 0.000 0.281 4 L C -0.368 176.551 176.870 0.081 0.000 1.014 4 L CA -0.618 54.274 54.840 0.087 0.000 0.815 4 L CB 1.406 43.514 42.059 0.082 0.000 1.247 4 L HN 0.558 nan 8.230 nan 0.000 0.421 5 E N 3.420 123.653 120.200 0.054 0.000 2.155 5 E HA 0.373 4.723 4.350 0.001 0.000 0.264 5 E C -1.104 175.532 176.600 0.059 0.000 0.886 5 E CA -0.585 55.849 56.400 0.057 0.000 0.752 5 E CB 2.455 32.176 29.700 0.035 0.000 1.133 5 E HN 0.539 nan 8.360 nan 0.000 0.414 6 Q N 1.154 121.004 119.800 0.082 0.000 2.205 6 Q HA 0.327 4.667 4.340 0.001 0.000 0.249 6 Q C 0.123 176.178 176.000 0.092 0.000 0.948 6 Q CA -0.698 55.167 55.803 0.104 0.000 0.895 6 Q CB 1.679 30.498 28.738 0.134 0.000 1.249 6 Q HN 0.601 nan 8.270 nan 0.000 0.458 7 S N 0.018 115.780 115.700 0.103 0.000 2.606 7 S HA 0.367 4.837 4.470 0.001 0.000 0.257 7 S C 0.535 175.179 174.600 0.073 0.000 1.327 7 S CA -0.522 57.727 58.200 0.081 0.000 0.984 7 S CB 0.453 63.704 63.200 0.085 0.000 0.941 7 S HN 0.702 nan 8.310 nan 0.000 0.576 8 G N -0.487 108.348 108.800 0.057 0.000 2.616 8 G HA2 0.534 4.494 3.960 0.001 0.000 0.268 8 G HA3 0.534 4.494 3.960 0.001 0.000 0.268 8 G C 0.151 175.082 174.900 0.051 0.000 1.213 8 G CA -0.595 44.535 45.100 0.050 0.000 0.926 8 G HN 1.200 nan 8.290 nan 0.000 0.523 9 A N -0.263 122.586 122.820 0.047 0.000 2.483 9 A HA 0.479 4.799 4.320 0.001 0.000 0.238 9 A C 0.236 177.849 177.584 0.048 0.000 1.070 9 A CA 0.261 52.328 52.037 0.051 0.000 0.770 9 A CB 0.215 19.242 19.000 0.045 0.000 1.008 9 A HN 0.519 nan 8.150 nan 0.000 0.497 10 E N 0.847 121.081 120.200 0.056 0.000 2.248 10 E HA 0.486 4.837 4.350 0.001 0.000 0.267 10 E C -1.546 175.091 176.600 0.062 0.000 0.877 10 E CA -0.588 55.841 56.400 0.049 0.000 0.759 10 E CB 2.076 31.798 29.700 0.037 0.000 1.182 10 E HN 0.294 nan 8.360 nan 0.000 0.418 11 V N 3.906 123.856 119.914 0.060 0.000 2.376 11 V HA 0.369 4.489 4.120 0.001 0.000 0.287 11 V C -0.158 175.982 176.094 0.076 0.000 1.015 11 V CA -0.742 61.605 62.300 0.079 0.000 0.834 11 V CB 1.254 33.124 31.823 0.078 0.000 1.001 11 V HN 0.404 nan 8.190 nan 0.000 0.428 12 K N 3.234 123.682 120.400 0.080 0.000 2.400 12 K HA 0.646 4.967 4.320 0.001 0.000 0.246 12 K C -0.783 175.858 176.600 0.069 0.000 0.995 12 K CA -0.943 55.381 56.287 0.061 0.000 0.840 12 K CB 2.642 35.163 32.500 0.036 0.000 1.293 12 K HN 0.403 nan 8.250 nan 0.000 0.445 13 K N 1.117 121.545 120.400 0.046 0.000 2.130 13 K HA 0.234 4.554 4.320 0.001 0.000 0.268 13 K C -0.031 176.574 176.600 0.008 0.000 0.983 13 K CA -0.406 55.897 56.287 0.027 0.000 0.893 13 K CB 1.332 33.844 32.500 0.021 0.000 1.066 13 K HN 0.760 nan 8.250 nan 0.000 0.450 14 S N 0.287 115.982 115.700 -0.008 0.000 2.537 14 S HA 0.253 4.723 4.470 0.001 0.000 0.286 14 S C 1.102 175.692 174.600 -0.015 0.000 1.299 14 S CA 0.283 58.475 58.200 -0.013 0.000 1.067 14 S CB 0.614 63.798 63.200 -0.026 0.000 0.864 14 S HN 0.942 nan 8.310 nan 0.000 0.494 15 G N 1.856 110.647 108.800 -0.014 0.000 2.238 15 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 15 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 15 G C -0.210 174.680 174.900 -0.017 0.000 0.996 15 G CA -0.105 44.985 45.100 -0.017 0.000 0.632 15 G HN 0.766 nan 8.290 nan 0.000 0.503 16 E N 1.246 121.438 120.200 -0.014 0.000 2.366 16 E HA 0.504 4.854 4.350 0.001 0.000 0.266 16 E C 0.136 176.721 176.600 -0.025 0.000 1.051 16 E CA 0.164 56.555 56.400 -0.015 0.000 0.884 16 E CB 0.852 30.548 29.700 -0.007 0.000 1.006 16 E HN 0.279 nan 8.360 nan 0.000 0.417 17 S N 1.398 117.080 115.700 -0.031 0.000 2.632 17 S HA 0.483 4.953 4.470 0.001 0.000 0.271 17 S C -0.558 174.011 174.600 -0.051 0.000 1.260 17 S CA -0.672 57.500 58.200 -0.045 0.000 1.010 17 S CB 0.754 63.925 63.200 -0.048 0.000 0.965 17 S HN 0.327 nan 8.310 nan 0.000 0.534 18 L N 1.830 123.009 121.223 -0.073 0.000 2.565 18 L HA 0.536 4.877 4.340 0.001 0.000 0.261 18 L C -1.223 175.577 176.870 -0.116 0.000 0.932 18 L CA -0.281 54.509 54.840 -0.083 0.000 0.878 18 L CB 1.788 43.796 42.059 -0.085 0.000 1.333 18 L HN 0.664 nan 8.230 nan 0.000 0.409 19 K N 5.902 126.238 120.400 -0.107 0.000 2.413 19 K HA 0.699 5.019 4.320 0.001 0.000 0.257 19 K C -0.976 175.583 176.600 -0.068 0.000 0.946 19 K CA -0.687 55.526 56.287 -0.124 0.000 0.823 19 K CB 1.207 33.613 32.500 -0.157 0.000 1.109 19 K HN 0.737 nan 8.250 nan 0.000 0.427 20 I N -0.669 119.852 120.570 -0.081 0.000 2.822 20 I HA 0.573 4.743 4.170 0.001 0.000 0.312 20 I C -0.585 175.629 176.117 0.161 0.000 1.011 20 I CA -0.672 60.633 61.300 0.009 0.000 1.105 20 I CB 2.182 40.152 38.000 -0.049 0.000 1.291 20 I HN 0.342 nan 8.210 nan 0.000 0.474 21 S N 1.945 117.777 115.700 0.220 0.000 2.568 21 S HA 0.608 5.078 4.470 0.001 0.000 0.293 21 S C -1.387 173.343 174.600 0.217 0.000 1.089 21 S CA -0.551 57.770 58.200 0.201 0.000 0.945 21 S CB 1.779 65.062 63.200 0.139 0.000 1.077 21 S HN 0.826 nan 8.310 nan 0.000 0.485 22 c N 3.210 121.882 118.600 0.121 0.000 2.679 22 c HA 0.557 5.128 4.570 0.001 0.000 0.354 22 c C -0.721 173.369 174.090 0.001 0.000 1.067 22 c CA -0.345 56.024 56.329 0.068 0.000 1.317 22 c CB 0.111 42.613 42.510 -0.013 0.000 1.843 22 c HN 0.973 nan 8.230 nan 0.000 0.459 23 Q N 3.679 123.468 119.800 -0.018 0.000 2.256 23 Q HA 0.677 5.017 4.340 0.001 0.000 0.257 23 Q C 0.188 176.164 176.000 -0.040 0.000 0.936 23 Q CA -0.058 55.700 55.803 -0.074 0.000 0.903 23 Q CB 1.634 30.319 28.738 -0.087 0.000 1.263 23 Q HN 0.858 nan 8.270 nan 0.000 0.440 24 T N 0.065 114.575 114.554 -0.073 0.000 2.952 24 T HA 0.825 5.176 4.350 0.001 0.000 0.286 24 T C -0.488 174.132 174.700 -0.132 0.000 1.024 24 T CA -0.444 61.641 62.100 -0.024 0.000 1.029 24 T CB 1.609 70.531 68.868 0.090 0.000 1.094 24 T HN 0.646 nan 8.240 nan 0.000 0.515 25 S N -1.137 114.495 115.700 -0.113 0.000 2.543 25 S HA 0.685 5.155 4.470 0.001 0.000 0.274 25 S C 0.502 175.047 174.600 -0.092 0.000 1.149 25 S CA -0.285 57.834 58.200 -0.134 0.000 0.866 25 S CB 1.012 64.162 63.200 -0.083 0.000 1.111 25 S HN 2.360 nan 8.310 nan 0.000 0.457 26 G N 0.254 108.995 108.800 -0.098 0.000 2.179 26 G HA2 0.004 3.964 3.960 0.001 0.000 0.220 26 G HA3 0.004 3.964 3.960 0.001 0.000 0.220 26 G C -0.321 174.609 174.900 0.050 0.000 0.990 26 G CA 0.704 45.782 45.100 -0.037 0.000 0.646 26 G HN 2.268 nan 8.290 nan 0.000 0.517 27 Y N -1.831 118.411 120.300 -0.097 0.000 2.774 27 Y HA 0.722 5.272 4.550 0.001 0.000 0.346 27 Y C -0.251 175.664 175.900 0.025 0.000 1.222 27 Y CA -0.719 57.338 58.100 -0.072 0.000 1.088 27 Y CB 0.621 38.956 38.460 -0.207 0.000 1.354 27 Y HN 0.609 nan 8.280 nan 0.000 0.455 28 S N 2.323 118.122 115.700 0.166 0.000 2.429 28 S HA 0.105 4.576 4.470 0.001 0.000 0.292 28 S C 0.646 175.339 174.600 0.156 0.000 1.183 28 S CA -0.371 57.903 58.200 0.124 0.000 1.088 28 S CB -0.676 62.639 63.200 0.192 0.000 1.018 28 S HN 0.652 nan 8.310 nan 0.000 0.511 29 F N 4.966 124.777 119.950 -0.232 0.000 2.091 29 F HA -0.123 4.404 4.527 0.001 0.000 0.299 29 F C 2.351 178.191 175.800 0.067 0.000 1.103 29 F CA 2.148 60.052 58.000 -0.159 0.000 1.228 29 F CB -0.705 38.187 39.000 -0.180 0.000 0.984 29 F HN 0.617 nan 8.300 nan 0.000 0.477 30 S N -0.253 115.481 115.700 0.056 0.000 2.440 30 S HA -0.178 4.293 4.470 0.001 0.000 0.238 30 S C 1.228 175.758 174.600 -0.116 0.000 1.010 30 S CA 1.397 59.558 58.200 -0.066 0.000 0.972 30 S CB -0.373 62.835 63.200 0.014 0.000 0.774 30 S HN 0.455 nan 8.310 nan 0.000 0.501 31 D N -0.789 119.619 120.400 0.013 0.000 2.360 31 D HA 0.192 4.833 4.640 0.001 0.000 0.210 31 D C -0.540 175.602 176.300 -0.264 0.000 1.047 31 D CA 0.379 54.329 54.000 -0.085 0.000 0.854 31 D CB 0.246 41.046 40.800 -0.000 0.000 0.936 31 D HN 0.345 nan 8.370 nan 0.000 0.514 32 Y N -0.944 119.310 120.300 -0.076 0.000 2.425 32 Y HA 0.324 4.874 4.550 0.001 0.000 0.344 32 Y C -0.329 175.509 175.900 -0.102 0.000 0.969 32 Y CA -1.493 56.572 58.100 -0.057 0.000 1.052 32 Y CB 0.881 39.325 38.460 -0.026 0.000 1.215 32 Y HN -0.207 nan 8.280 nan 0.000 0.451 33 W N 4.150 125.477 121.300 0.044 0.000 2.170 33 W HA 0.278 4.938 4.660 0.001 0.000 0.342 33 W C -0.496 176.082 176.519 0.098 0.000 1.294 33 W CA 0.125 57.496 57.345 0.044 0.000 1.246 33 W CB 0.262 29.740 29.460 0.031 0.000 1.156 33 W HN 0.102 nan 8.180 nan 0.000 0.572 34 I N 2.637 123.427 120.570 0.367 0.000 2.474 34 I HA 0.495 4.665 4.170 0.001 0.000 0.294 34 I C 0.559 176.827 176.117 0.251 0.000 1.005 34 I CA -0.614 60.815 61.300 0.216 0.000 1.113 34 I CB 0.960 39.017 38.000 0.095 0.000 1.289 34 I HN 0.507 nan 8.210 nan 0.000 0.436 35 G N 4.483 113.322 108.800 0.065 0.000 2.473 35 G HA2 0.625 4.585 3.960 0.001 0.000 0.321 35 G HA3 0.625 4.585 3.960 0.001 0.000 0.321 35 G C -2.200 172.442 174.900 -0.430 0.000 1.200 35 G CA -0.412 44.711 45.100 0.039 0.000 0.963 35 G HN 0.496 nan 8.290 nan 0.000 0.483 36 W N 0.206 121.399 121.300 -0.178 0.000 2.819 36 W HA 0.608 5.268 4.660 0.001 0.000 0.337 36 W C -0.682 175.705 176.519 -0.220 0.000 1.077 36 W CA -0.669 56.567 57.345 -0.182 0.000 1.226 36 W CB 2.730 32.097 29.460 -0.156 0.000 1.419 36 W HN 0.335 nan 8.180 nan 0.000 0.502 37 V N 3.063 123.082 119.914 0.175 0.000 2.760 37 V HA 0.543 4.663 4.120 0.001 0.000 0.309 37 V C -0.599 175.623 176.094 0.212 0.000 1.077 37 V CA -1.324 61.066 62.300 0.151 0.000 0.910 37 V CB 1.927 33.876 31.823 0.209 0.000 1.008 37 V HN 0.539 nan 8.190 nan 0.000 0.424 38 R N 3.006 123.550 120.500 0.074 0.000 2.562 38 R HA 0.661 5.002 4.340 0.001 0.000 0.298 38 R C -0.898 175.389 176.300 -0.021 0.000 0.961 38 R CA -0.551 55.489 56.100 -0.099 0.000 0.881 38 R CB 1.765 32.001 30.300 -0.107 0.000 1.159 38 R HN 0.809 nan 8.270 nan 0.000 0.450 39 Q N 5.328 125.062 119.800 -0.109 0.000 2.347 39 Q HA 0.269 4.610 4.340 0.001 0.000 0.265 39 Q C -1.002 174.955 176.000 -0.072 0.000 1.024 39 Q CA -0.475 55.317 55.803 -0.018 0.000 0.731 39 Q CB 1.465 30.247 28.738 0.073 0.000 1.245 39 Q HN 0.621 nan 8.270 nan 0.000 0.472 40 M N 4.160 123.744 119.600 -0.027 0.000 2.243 40 M HA 0.286 4.766 4.480 0.001 0.000 0.341 40 M C -2.056 174.251 176.300 0.011 0.000 1.130 40 M CA -1.581 53.712 55.300 -0.012 0.000 1.162 40 M CB 0.445 33.057 32.600 0.021 0.000 1.497 40 M HN 0.380 nan 8.290 nan 0.000 0.456 41 P HA -0.056 nan 4.420 nan 0.000 0.257 41 P C 0.660 177.981 177.300 0.035 0.000 1.162 41 P CA 1.181 64.300 63.100 0.032 0.000 0.762 41 P CB 0.140 31.865 31.700 0.042 0.000 0.753 42 G N 1.632 110.454 108.800 0.038 0.000 2.168 42 G HA2 -0.237 3.724 3.960 0.001 0.000 0.263 42 G HA3 -0.237 3.724 3.960 0.001 0.000 0.263 42 G C 0.305 175.227 174.900 0.036 0.000 0.977 42 G CA 0.180 45.302 45.100 0.038 0.000 0.659 42 G HN 0.482 nan 8.290 nan 0.000 0.533 43 K N -0.057 120.366 120.400 0.038 0.000 2.312 43 K HA 0.745 5.066 4.320 0.001 0.000 0.236 43 K C 0.915 177.544 176.600 0.049 0.000 1.079 43 K CA -0.036 56.277 56.287 0.043 0.000 0.900 43 K CB 0.658 33.186 32.500 0.046 0.000 1.297 43 K HN 0.335 nan 8.250 nan 0.000 0.498 44 G N 0.003 108.838 108.800 0.058 0.000 2.535 44 G HA2 0.484 4.444 3.960 0.001 0.000 0.303 44 G HA3 0.484 4.444 3.960 0.001 0.000 0.303 44 G C -0.372 174.580 174.900 0.087 0.000 1.237 44 G CA -0.773 44.365 45.100 0.064 0.000 0.986 44 G HN 0.294 nan 8.290 nan 0.000 0.494 45 L N -0.067 121.213 121.223 0.096 0.000 2.426 45 L HA 0.369 4.710 4.340 0.001 0.000 0.271 45 L C 0.411 177.378 176.870 0.162 0.000 1.169 45 L CA 0.092 55.013 54.840 0.136 0.000 0.836 45 L CB 0.894 43.032 42.059 0.132 0.000 1.112 45 L HN 0.575 nan 8.230 nan 0.000 0.465 46 E N 2.329 122.639 120.200 0.183 0.000 2.260 46 E HA 0.140 4.490 4.350 0.001 0.000 0.266 46 E C -1.596 175.130 176.600 0.210 0.000 0.887 46 E CA -0.816 55.719 56.400 0.225 0.000 0.777 46 E CB 1.198 31.044 29.700 0.242 0.000 1.205 46 E HN 0.468 nan 8.360 nan 0.000 0.414 47 W N 6.716 128.059 121.300 0.071 0.000 2.253 47 W HA 0.140 4.801 4.660 0.001 0.000 0.322 47 W C 0.193 176.649 176.519 -0.104 0.000 1.342 47 W CA 0.141 57.488 57.345 0.003 0.000 1.218 47 W CB 0.663 30.168 29.460 0.075 0.000 1.205 47 W HN 0.743 nan 8.180 nan 0.000 0.551 48 M N 4.215 123.259 119.600 -0.925 0.000 2.718 48 M HA 0.347 4.827 4.480 0.001 0.000 0.259 48 M C 1.024 176.601 176.300 -1.205 0.000 1.240 48 M CA 1.134 55.719 55.300 -1.191 0.000 1.210 48 M CB 0.049 32.106 32.600 -0.904 0.000 1.281 48 M HN 0.523 nan 8.290 nan 0.000 0.515 49 G N 0.901 108.865 108.800 -1.393 0.000 2.328 49 G HA2 0.473 4.433 3.960 0.001 0.000 0.295 49 G HA3 0.473 4.433 3.960 0.001 0.000 0.295 49 G C -1.949 172.895 174.900 -0.095 0.000 1.413 49 G CA -0.966 43.547 45.100 -0.979 0.000 0.817 49 G HN 0.322 nan 8.290 nan 0.000 0.546 50 I N -2.233 118.472 120.570 0.225 0.000 2.569 50 I HA 0.917 5.087 4.170 0.001 0.000 0.296 50 I C -0.901 175.559 176.117 0.572 0.000 1.028 50 I CA -1.071 60.502 61.300 0.455 0.000 1.082 50 I CB 2.296 40.502 38.000 0.344 0.000 1.264 50 I HN 0.500 nan 8.210 nan 0.000 0.429 51 F N 5.603 125.862 119.950 0.515 0.000 2.900 51 F HA 0.744 5.271 4.527 0.001 0.000 0.375 51 F C -2.396 173.503 175.800 0.166 0.000 1.258 51 F CA -1.671 56.542 58.000 0.354 0.000 1.094 51 F CB 2.219 41.347 39.000 0.214 0.000 1.505 51 F HN 0.290 nan 8.300 nan 0.000 0.510 52 P HA 0.240 nan 4.420 nan 0.000 0.491 52 P C 0.615 177.817 177.300 -0.163 0.000 1.114 52 P CA 0.674 63.670 63.100 -0.174 0.000 2.071 52 P CB 1.279 32.688 31.700 -0.487 0.000 1.292 53 G N 1.431 110.075 108.800 -0.259 0.000 2.422 53 G HA2 -0.175 3.785 3.960 0.001 0.000 0.218 53 G HA3 -0.175 3.785 3.960 0.001 0.000 0.218 53 G C 0.702 175.514 174.900 -0.147 0.000 1.140 53 G CA 1.511 46.508 45.100 -0.172 0.000 0.775 53 G HN 0.355 nan 8.290 nan 0.000 0.545 54 D N -2.914 117.353 120.400 -0.221 0.000 2.562 54 D HA 0.154 4.794 4.640 0.001 0.000 0.246 54 D C 0.832 177.018 176.300 -0.190 0.000 1.347 54 D CA 0.343 54.242 54.000 -0.167 0.000 0.800 54 D CB -0.287 40.415 40.800 -0.164 0.000 1.111 54 D HN -0.009 nan 8.370 nan 0.000 0.508 55 S N -0.060 115.463 115.700 -0.295 0.000 3.476 55 S HA -0.182 4.288 4.470 0.001 0.000 0.309 55 S C 0.032 174.334 174.600 -0.495 0.000 1.222 55 S CA 0.799 58.774 58.200 -0.375 0.000 0.922 55 S CB -1.463 61.759 63.200 0.036 0.000 1.023 55 S HN 0.605 nan 8.310 nan 0.000 0.591 56 D N 1.786 121.870 120.400 -0.526 0.000 2.357 56 D HA 0.522 5.163 4.640 0.001 0.000 0.242 56 D C 0.278 176.411 176.300 -0.278 0.000 1.153 56 D CA 0.898 54.730 54.000 -0.281 0.000 0.918 56 D CB 1.073 41.754 40.800 -0.199 0.000 1.181 56 D HN 0.520 nan 8.370 nan 0.000 0.435 57 S N 1.443 117.229 115.700 0.142 0.000 2.537 57 S HA 0.616 5.086 4.470 0.001 0.000 0.270 57 S C -0.767 174.014 174.600 0.302 0.000 1.142 57 S CA -1.115 57.255 58.200 0.284 0.000 0.870 57 S CB 2.402 65.813 63.200 0.351 0.000 1.112 57 S HN 0.503 nan 8.310 nan 0.000 0.466 58 R N 1.116 121.735 120.500 0.199 0.000 2.538 58 R HA 0.538 4.879 4.340 0.001 0.000 0.292 58 R C -2.080 174.233 176.300 0.023 0.000 1.008 58 R CA -0.562 55.652 56.100 0.189 0.000 0.896 58 R CB 1.141 31.548 30.300 0.178 0.000 1.187 58 R HN 0.782 nan 8.270 nan 0.000 0.440 59 Y N 1.305 121.647 120.300 0.069 0.000 2.360 59 Y HA 0.265 4.815 4.550 0.001 0.000 0.337 59 Y C 0.746 176.607 175.900 -0.065 0.000 1.039 59 Y CA -0.148 57.915 58.100 -0.061 0.000 1.109 59 Y CB 2.144 40.623 38.460 0.032 0.000 1.201 59 Y HN 0.523 nan 8.280 nan 0.000 0.458 60 S N 3.971 119.578 115.700 -0.156 0.000 2.558 60 S HA 0.027 4.498 4.470 0.001 0.000 0.288 60 S C -1.551 173.202 174.600 0.254 0.000 1.318 60 S CA -0.997 57.291 58.200 0.146 0.000 1.056 60 S CB 0.594 63.910 63.200 0.193 0.000 0.853 60 S HN 0.492 nan 8.310 nan 0.000 0.505 61 P HA -0.082 nan 4.420 nan 0.000 0.216 61 P C 1.266 178.588 177.300 0.036 0.000 1.150 61 P CA 1.282 64.455 63.100 0.121 0.000 0.843 61 P CB -0.079 31.683 31.700 0.104 0.000 0.787 62 S N -1.935 113.751 115.700 -0.023 0.000 2.447 62 S HA -0.039 4.431 4.470 0.001 0.000 0.233 62 S C 1.256 175.551 174.600 -0.508 0.000 1.006 62 S CA 1.026 59.041 58.200 -0.308 0.000 0.957 62 S CB -0.905 61.993 63.200 -0.504 0.000 0.773 62 S HN 0.151 nan 8.310 nan 0.000 0.507 63 F N 0.997 120.969 119.950 0.036 0.000 2.717 63 F HA 0.350 4.877 4.527 0.001 0.000 0.297 63 F C 0.897 176.705 175.800 0.013 0.000 1.113 63 F CA -0.637 57.390 58.000 0.045 0.000 1.319 63 F CB -0.043 38.992 39.000 0.058 0.000 1.097 63 F HN 0.022 nan 8.300 nan 0.000 0.595 64 E N 0.598 120.855 120.200 0.096 0.000 2.465 64 E HA 0.303 4.654 4.350 0.001 0.000 0.260 64 E C 1.321 177.821 176.600 -0.167 0.000 0.980 64 E CA 0.967 57.281 56.400 -0.143 0.000 0.927 64 E CB 0.286 29.955 29.700 -0.051 0.000 0.934 64 E HN 0.430 nan 8.360 nan 0.000 0.459 65 G N 4.200 112.836 108.800 -0.272 0.000 2.212 65 G HA2 -0.321 3.639 3.960 0.001 0.000 0.266 65 G HA3 -0.321 3.639 3.960 0.001 0.000 0.266 65 G C 0.842 175.680 174.900 -0.104 0.000 0.978 65 G CA 0.633 45.633 45.100 -0.167 0.000 0.632 65 G HN 0.529 nan 8.290 nan 0.000 0.537 66 Q N -0.974 118.786 119.800 -0.067 0.000 2.392 66 Q HA 0.532 4.872 4.340 0.001 0.000 0.219 66 Q C 0.910 176.919 176.000 0.016 0.000 0.895 66 Q CA 0.929 56.722 55.803 -0.016 0.000 0.929 66 Q CB 1.127 29.868 28.738 0.005 0.000 1.077 66 Q HN 0.821 nan 8.270 nan 0.000 0.532 67 V N -0.001 119.934 119.914 0.035 0.000 3.147 67 V HA 0.524 4.644 4.120 0.001 0.000 0.306 67 V C -1.517 174.621 176.094 0.075 0.000 1.209 67 V CA -0.479 61.841 62.300 0.034 0.000 1.023 67 V CB 2.611 34.468 31.823 0.057 0.000 1.059 67 V HN 0.054 nan 8.190 nan 0.000 0.435 68 T N 5.862 120.431 114.554 0.025 0.000 2.809 68 T HA 0.555 4.906 4.350 0.001 0.000 0.284 68 T C -0.371 174.314 174.700 -0.024 0.000 0.992 68 T CA -0.295 61.859 62.100 0.091 0.000 0.957 68 T CB 1.164 70.040 68.868 0.013 0.000 0.942 68 T HN 0.592 nan 8.240 nan 0.000 0.439 69 M N 3.102 122.724 119.600 0.036 0.000 2.249 69 M HA 0.546 5.026 4.480 0.001 0.000 0.351 69 M C 0.461 176.461 176.300 -0.501 0.000 1.180 69 M CA -0.217 54.933 55.300 -0.250 0.000 1.127 69 M CB 1.048 33.548 32.600 -0.166 0.000 1.546 69 M HN 0.815 nan 8.290 nan 0.000 0.461 70 S N 1.287 116.549 115.700 -0.730 0.000 2.752 70 S HA 0.977 5.447 4.470 0.001 0.000 0.284 70 S C -1.481 172.756 174.600 -0.604 0.000 1.189 70 S CA -0.878 56.791 58.200 -0.884 0.000 0.835 70 S CB 1.966 65.022 63.200 -0.240 0.000 1.192 70 S HN 0.944 nan 8.310 nan 0.000 0.506 71 A N 0.357 123.097 122.820 -0.135 0.000 2.540 71 A HA 0.679 4.999 4.320 0.001 0.000 0.297 71 A C -2.094 175.669 177.584 0.298 0.000 1.056 71 A CA -0.455 51.714 52.037 0.221 0.000 0.700 71 A CB 1.671 20.929 19.000 0.430 0.000 1.280 71 A HN 0.770 nan 8.150 nan 0.000 0.398 72 D N 1.244 121.807 120.400 0.271 0.000 2.427 72 D HA 0.394 5.034 4.640 0.001 0.000 0.226 72 D C 0.883 177.246 176.300 0.105 0.000 1.076 72 D CA -0.374 53.735 54.000 0.181 0.000 0.849 72 D CB 0.975 41.880 40.800 0.174 0.000 1.052 72 D HN 0.488 nan 8.370 nan 0.000 0.515 73 R N 1.198 121.798 120.500 0.166 0.000 2.276 73 R HA -0.032 4.308 4.340 0.001 0.000 0.203 73 R C 2.003 178.309 176.300 0.010 0.000 1.017 73 R CA 0.776 56.963 56.100 0.146 0.000 1.010 73 R CB 0.176 30.598 30.300 0.204 0.000 0.900 73 R HN 0.411 nan 8.270 nan 0.000 0.469 74 S N -0.386 115.314 115.700 0.000 0.000 2.453 74 S HA -0.093 4.377 4.470 0.001 0.000 0.231 74 S C 1.649 176.202 174.600 -0.079 0.000 1.005 74 S CA 1.278 59.462 58.200 -0.026 0.000 0.949 74 S CB 0.052 63.249 63.200 -0.005 0.000 0.774 74 S HN 0.358 nan 8.310 nan 0.000 0.510 75 T N -2.484 111.987 114.554 -0.138 0.000 3.209 75 T HA 0.326 4.676 4.350 0.001 0.000 0.295 75 T C 0.017 174.496 174.700 -0.369 0.000 0.977 75 T CA -0.096 61.892 62.100 -0.185 0.000 0.922 75 T CB -1.138 67.666 68.868 -0.107 0.000 1.152 75 T HN 0.416 nan 8.240 nan 0.000 0.527 76 N N 1.119 119.427 118.700 -0.653 0.000 2.727 76 N HA -0.139 4.602 4.740 0.001 0.000 0.249 76 N C -0.998 173.770 175.510 -1.235 0.000 1.048 76 N CA 0.980 53.153 53.050 -1.462 0.000 0.714 76 N CB -1.517 36.439 38.487 -0.885 0.000 0.959 76 N HN 0.514 nan 8.380 nan 0.000 0.544 77 T N -0.270 113.839 114.554 -0.741 0.000 2.786 77 T HA 0.680 5.031 4.350 0.001 0.000 0.283 77 T C 0.244 174.859 174.700 -0.141 0.000 0.992 77 T CA -0.460 61.429 62.100 -0.352 0.000 0.954 77 T CB 1.734 70.409 68.868 -0.321 0.000 0.934 77 T HN 0.345 nan 8.240 nan 0.000 0.440 78 A N 3.481 126.336 122.820 0.057 0.000 2.310 78 A HA 0.704 5.024 4.320 0.001 0.000 0.299 78 A C -0.580 176.993 177.584 -0.018 0.000 1.147 78 A CA -0.466 51.671 52.037 0.167 0.000 0.818 78 A CB 0.163 19.368 19.000 0.342 0.000 1.096 78 A HN 0.974 nan 8.150 nan 0.000 0.495 79 H N -0.201 118.987 119.070 0.197 0.000 2.747 79 H HA 0.681 5.237 4.556 0.001 0.000 0.371 79 H C -1.249 173.899 175.328 -0.298 0.000 1.161 79 H CA -0.654 55.405 56.048 0.018 0.000 1.167 79 H CB 1.848 31.568 29.762 -0.069 0.000 1.732 79 H HN 0.526 nan 8.280 nan 0.000 0.544 80 L N 2.559 123.515 121.223 -0.445 0.000 2.385 80 L HA 0.365 4.705 4.340 0.001 0.000 0.273 80 L C -1.230 175.386 176.870 -0.423 0.000 0.990 80 L CA -0.356 54.035 54.840 -0.749 0.000 0.821 80 L CB 1.559 42.730 42.059 -1.481 0.000 1.279 80 L HN 0.816 nan 8.230 nan 0.000 0.412 81 Q N 4.918 124.532 119.800 -0.310 0.000 2.345 81 Q HA 0.803 5.143 4.340 0.001 0.000 0.275 81 Q C -2.039 173.860 176.000 -0.168 0.000 1.063 81 Q CA -0.940 54.731 55.803 -0.219 0.000 0.819 81 Q CB 2.667 31.305 28.738 -0.167 0.000 1.356 81 Q HN 0.630 nan 8.270 nan 0.000 0.418 82 L N 1.464 122.674 121.223 -0.021 0.000 2.513 82 L HA 0.574 4.914 4.340 0.001 0.000 0.261 82 L C -1.170 175.699 176.870 -0.001 0.000 0.945 82 L CA -0.681 54.153 54.840 -0.010 0.000 0.848 82 L CB 2.871 44.925 42.059 -0.007 0.000 1.334 82 L HN 0.673 nan 8.230 nan 0.000 0.407 83 K N 2.413 122.820 120.400 0.012 0.000 2.267 83 K HA 0.460 4.780 4.320 0.001 0.000 0.246 83 K C -1.970 174.643 176.600 0.022 0.000 0.954 83 K CA -1.707 54.585 56.287 0.008 0.000 0.824 83 K CB 1.969 34.472 32.500 0.005 0.000 1.167 83 K HN 0.122 nan 8.250 nan 0.000 0.431 84 P HA -0.245 nan 4.420 nan 0.000 0.217 84 P C 0.814 178.133 177.300 0.032 0.000 1.151 84 P CA 1.457 64.565 63.100 0.012 0.000 0.849 84 P CB 0.129 31.819 31.700 -0.017 0.000 0.787 85 S N -2.182 113.536 115.700 0.031 0.000 2.603 85 S HA -0.050 4.420 4.470 0.001 0.000 0.229 85 S C 1.242 175.895 174.600 0.089 0.000 0.972 85 S CA 0.637 58.864 58.200 0.044 0.000 0.935 85 S CB -0.785 62.431 63.200 0.026 0.000 0.769 85 S HN 0.117 nan 8.310 nan 0.000 0.536 86 D N 1.674 122.142 120.400 0.113 0.000 2.339 86 D HA 0.063 4.703 4.640 0.001 0.000 0.217 86 D C -0.095 176.353 176.300 0.247 0.000 1.050 86 D CA 0.343 54.465 54.000 0.203 0.000 0.856 86 D CB -0.069 40.825 40.800 0.157 0.000 0.922 86 D HN 0.301 nan 8.370 nan 0.000 0.518 87 T N 1.737 116.382 114.554 0.150 0.000 2.758 87 T HA 0.350 4.700 4.350 0.001 0.000 0.281 87 T C 0.197 174.947 174.700 0.083 0.000 0.963 87 T CA 0.192 62.370 62.100 0.131 0.000 1.201 87 T CB 0.330 69.251 68.868 0.089 0.000 0.906 87 T HN 0.144 nan 8.240 nan 0.000 0.528 88 A N 3.573 126.430 122.820 0.061 0.000 2.567 88 A HA 0.616 4.937 4.320 0.001 0.000 0.291 88 A C -1.601 175.865 177.584 -0.197 0.000 1.048 88 A CA -0.930 51.004 52.037 -0.171 0.000 0.661 88 A CB 0.816 19.506 19.000 -0.517 0.000 1.288 88 A HN 0.653 nan 8.150 nan 0.000 0.424 89 L N 0.878 121.949 121.223 -0.253 0.000 2.305 89 L HA 0.705 5.045 4.340 0.001 0.000 0.281 89 L C -1.455 175.166 176.870 -0.415 0.000 1.085 89 L CA 0.089 54.785 54.840 -0.240 0.000 0.813 89 L CB 0.223 42.160 42.059 -0.204 0.000 1.157 89 L HN 0.538 nan 8.230 nan 0.000 0.436 90 Y N 4.656 124.898 120.300 -0.097 0.000 2.341 90 Y HA 0.498 5.049 4.550 0.001 0.000 0.338 90 Y C -0.896 175.011 175.900 0.012 0.000 0.965 90 Y CA -0.241 57.884 58.100 0.042 0.000 1.108 90 Y CB 1.335 39.866 38.460 0.119 0.000 1.180 90 Y HN 0.446 nan 8.280 nan 0.000 0.458 91 Y N 1.591 122.098 120.300 0.346 0.000 2.446 91 Y HA 0.533 5.084 4.550 0.001 0.000 0.338 91 Y C -0.082 175.795 175.900 -0.038 0.000 1.055 91 Y CA -1.107 57.125 58.100 0.220 0.000 1.101 91 Y CB 1.661 40.323 38.460 0.337 0.000 1.221 91 Y HN 0.645 nan 8.280 nan 0.000 0.460 92 c N 2.807 121.312 118.600 -0.160 0.000 2.411 92 c HA 0.979 5.549 4.570 0.001 0.000 0.330 92 c C -0.566 173.179 174.090 -0.574 0.000 1.224 92 c CA -0.242 55.597 56.329 -0.817 0.000 1.770 92 c CB -0.503 41.386 42.510 -1.034 0.000 2.297 92 c HN 0.923 nan 8.230 nan 0.000 0.507 93 A N 5.050 127.438 122.820 -0.720 0.000 2.574 93 A HA 0.753 5.073 4.320 0.001 0.000 0.297 93 A C -1.051 176.375 177.584 -0.265 0.000 1.062 93 A CA -0.615 50.982 52.037 -0.733 0.000 0.686 93 A CB 1.040 19.015 19.000 -1.707 0.000 1.285 93 A HN 0.973 nan 8.150 nan 0.000 0.403 94 R N 0.953 121.392 120.500 -0.102 0.000 2.357 94 R HA 0.492 4.833 4.340 0.001 0.000 0.296 94 R C -1.199 175.170 176.300 0.114 0.000 1.052 94 R CA -0.595 55.528 56.100 0.038 0.000 0.988 94 R CB 0.686 30.931 30.300 -0.092 0.000 1.025 94 R HN 0.639 nan 8.270 nan 0.000 0.469 95 L N 5.066 126.348 121.223 0.099 0.000 2.268 95 L HA 0.414 4.755 4.340 0.001 0.000 0.289 95 L C -0.011 176.862 176.870 0.004 0.000 1.064 95 L CA 0.702 55.435 54.840 -0.178 0.000 0.824 95 L CB 1.035 42.928 42.059 -0.277 0.000 1.202 95 L HN 0.868 nan 8.230 nan 0.000 0.433 96 G N 1.529 110.282 108.800 -0.079 0.000 3.508 96 G HA2 0.528 4.488 3.960 0.001 0.000 0.172 96 G HA3 0.528 4.488 3.960 0.001 0.000 0.172 96 G C 0.478 175.233 174.900 -0.242 0.000 1.231 96 G CA 0.223 45.309 45.100 -0.024 0.000 1.218 96 G HN 1.128 nan 8.290 nan 0.000 0.709 97 G N -0.403 108.175 108.800 -0.369 0.000 2.345 97 G HA2 -0.175 3.785 3.960 0.001 0.000 0.218 97 G HA3 -0.175 3.785 3.960 0.001 0.000 0.218 97 G C 0.433 174.761 174.900 -0.953 0.000 1.058 97 G CA 0.867 45.406 45.100 -0.934 0.000 0.632 97 G HN 1.542 nan 8.290 nan 0.000 0.508 98 D N -0.788 119.303 120.400 -0.515 0.000 2.751 98 D HA -0.180 4.460 4.640 0.001 0.000 0.233 98 D C 0.914 177.101 176.300 -0.189 0.000 1.149 98 D CA 1.521 55.383 54.000 -0.230 0.000 0.682 98 D CB -1.362 39.391 40.800 -0.078 0.000 1.068 98 D HN 0.616 nan 8.370 nan 0.000 0.429 99 Y N -0.762 119.546 120.300 0.013 0.000 2.176 99 Y HA 0.099 4.649 4.550 0.001 0.000 0.291 99 Y C 1.461 177.361 175.900 0.001 0.000 1.122 99 Y CA 0.240 58.341 58.100 0.001 0.000 1.128 99 Y CB -0.386 38.066 38.460 -0.014 0.000 1.005 99 Y HN 0.017 nan 8.280 nan 0.000 0.509 100 F N 2.992 122.941 119.950 -0.002 0.000 2.519 100 F HA 0.007 4.535 4.527 0.001 0.000 0.381 100 F C 1.115 176.947 175.800 0.053 0.000 1.076 100 F CA -0.460 57.493 58.000 -0.079 0.000 1.095 100 F CB 0.045 38.920 39.000 -0.208 0.000 1.046 100 F HN 0.248 nan 8.300 nan 0.000 0.559 101 D N 1.979 122.415 120.400 0.060 0.000 2.414 101 D HA -0.006 4.634 4.640 0.001 0.000 0.237 101 D C 0.018 176.197 176.300 -0.201 0.000 0.975 101 D CA 0.530 54.466 54.000 -0.106 0.000 0.917 101 D CB -0.372 40.244 40.800 -0.306 0.000 1.061 101 D HN 0.243 nan 8.370 nan 0.000 0.480 102 F N -0.321 119.669 119.950 0.068 0.000 2.436 102 F HA 0.477 5.004 4.527 0.001 0.000 0.340 102 F C -0.595 175.226 175.800 0.036 0.000 1.113 102 F CA -1.041 57.021 58.000 0.103 0.000 1.022 102 F CB 1.353 40.342 39.000 -0.018 0.000 1.128 102 F HN -0.184 nan 8.300 nan 0.000 0.466 103 W N 1.559 122.943 121.300 0.139 0.000 2.702 103 W HA 0.639 5.299 4.660 0.001 0.000 0.331 103 W C 0.323 176.905 176.519 0.105 0.000 1.049 103 W CA -1.147 56.233 57.345 0.059 0.000 1.230 103 W CB 1.602 31.032 29.460 -0.050 0.000 1.408 103 W HN 0.663 nan 8.180 nan 0.000 0.492 104 G N 1.842 110.811 108.800 0.282 0.000 2.667 104 G HA2 0.161 4.122 3.960 0.001 0.000 0.250 104 G HA3 0.161 4.122 3.960 0.001 0.000 0.250 104 G C 0.696 175.829 174.900 0.390 0.000 1.212 104 G CA -0.369 44.884 45.100 0.254 0.000 0.874 104 G HN 0.546 nan 8.290 nan 0.000 0.561 105 Q N 0.162 120.127 119.800 0.275 0.000 2.444 105 Q HA 0.223 4.564 4.340 0.001 0.000 0.206 105 Q C 0.832 176.969 176.000 0.229 0.000 0.948 105 Q CA 0.843 56.809 55.803 0.272 0.000 0.946 105 Q CB -0.417 28.418 28.738 0.162 0.000 1.027 105 Q HN 1.812 nan 8.270 nan 0.000 0.513 106 G N 0.344 109.226 108.800 0.137 0.000 2.721 106 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 106 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 106 G C -0.907 173.962 174.900 -0.051 0.000 1.236 106 G CA -0.200 44.775 45.100 -0.209 0.000 0.786 106 G HN 0.232 nan 8.290 nan 0.000 0.616 107 T N 1.804 116.352 114.554 -0.010 0.000 2.840 107 T HA 0.535 4.886 4.350 0.001 0.000 0.287 107 T C 0.031 174.790 174.700 0.098 0.000 0.991 107 T CA -0.464 61.682 62.100 0.076 0.000 0.964 107 T CB 1.625 70.581 68.868 0.146 0.000 0.954 107 T HN 0.731 nan 8.240 nan 0.000 0.438 108 L N 4.655 125.921 121.223 0.071 0.000 2.290 108 L HA 0.574 4.915 4.340 0.001 0.000 0.284 108 L C -0.724 176.224 176.870 0.129 0.000 1.078 108 L CA -0.096 54.795 54.840 0.085 0.000 0.815 108 L CB 0.798 42.886 42.059 0.050 0.000 1.162 108 L HN 0.420 nan 8.230 nan 0.000 0.435 109 V N 3.546 123.575 119.914 0.192 0.000 2.444 109 V HA 0.490 4.610 4.120 0.001 0.000 0.294 109 V C -0.097 176.091 176.094 0.156 0.000 1.022 109 V CA -0.583 61.822 62.300 0.175 0.000 0.850 109 V CB 1.700 33.648 31.823 0.209 0.000 0.992 109 V HN 0.760 nan 8.190 nan 0.000 0.426 110 T N 4.454 119.081 114.554 0.123 0.000 2.779 110 T HA 0.653 5.003 4.350 0.001 0.000 0.280 110 T C -0.490 174.283 174.700 0.121 0.000 0.987 110 T CA -0.394 61.782 62.100 0.127 0.000 0.966 110 T CB 1.642 70.591 68.868 0.135 0.000 0.933 110 T HN 0.369 nan 8.240 nan 0.000 0.442 111 V N 2.724 122.705 119.914 0.112 0.000 2.483 111 V HA 0.722 4.842 4.120 0.001 0.000 0.297 111 V C -0.200 175.936 176.094 0.070 0.000 1.027 111 V CA -0.670 61.680 62.300 0.084 0.000 0.855 111 V CB 1.837 33.697 31.823 0.063 0.000 0.995 111 V HN 0.874 nan 8.190 nan 0.000 0.424 112 S N 2.294 118.029 115.700 0.058 0.000 2.548 112 S HA 0.500 4.970 4.470 0.001 0.000 0.286 112 S C 0.680 175.220 174.600 -0.100 0.000 1.098 112 S CA 0.155 58.340 58.200 -0.024 0.000 0.930 112 S CB 2.184 65.376 63.200 -0.012 0.000 1.070 112 S HN 0.844 nan 8.310 nan 0.000 0.480 113 S N 2.635 118.239 115.700 -0.160 0.000 2.524 113 S HA 0.466 4.937 4.470 0.001 0.000 0.215 113 S C 0.635 175.092 174.600 -0.238 0.000 0.986 113 S CA 0.248 58.358 58.200 -0.151 0.000 0.911 113 S CB -0.315 62.820 63.200 -0.109 0.000 0.805 113 S HN 0.924 nan 8.310 nan 0.000 0.501 114 A N 0.727 123.280 122.820 -0.445 0.000 2.287 114 A HA 0.748 5.068 4.320 0.001 0.000 0.273 114 A C 0.231 177.463 177.584 -0.586 0.000 1.091 114 A CA -0.348 51.338 52.037 -0.586 0.000 0.817 114 A CB 0.861 19.329 19.000 -0.886 0.000 1.069 114 A HN 0.380 nan 8.150 nan 0.000 0.492 115 S N -1.209 114.315 115.700 -0.293 0.000 2.677 115 S HA 0.560 5.030 4.470 0.001 0.000 0.304 115 S C -0.179 174.568 174.600 0.244 0.000 1.108 115 S CA -0.449 57.741 58.200 -0.017 0.000 0.944 115 S CB 1.279 64.499 63.200 0.032 0.000 1.127 115 S HN 0.799 nan 8.310 nan 0.000 0.511 116 T N 3.070 117.856 114.554 0.386 0.000 2.656 116 T HA 0.016 4.366 4.350 0.001 0.000 0.258 116 T C -0.155 174.720 174.700 0.291 0.000 1.020 116 T CA 1.056 63.391 62.100 0.390 0.000 1.191 116 T CB -0.462 68.549 68.868 0.239 0.000 1.004 116 T HN 0.368 nan 8.240 nan 0.000 0.498 117 K N 2.172 122.774 120.400 0.337 0.000 2.553 117 K HA 0.500 4.821 4.320 0.001 0.000 0.250 117 K C 0.181 176.878 176.600 0.162 0.000 0.953 117 K CA -0.680 55.735 56.287 0.212 0.000 0.800 117 K CB 1.722 34.315 32.500 0.156 0.000 1.243 117 K HN 0.703 nan 8.250 nan 0.000 0.435 118 G N 3.653 112.523 108.800 0.116 0.000 2.539 118 G HA2 0.353 4.313 3.960 0.001 0.000 0.258 118 G HA3 0.353 4.313 3.960 0.001 0.000 0.258 118 G C -2.448 172.425 174.900 -0.045 0.000 1.202 118 G CA -0.944 44.155 45.100 -0.001 0.000 0.851 118 G HN 0.394 nan 8.290 nan 0.000 0.556 119 P HA 0.247 nan 4.420 nan 0.000 0.279 119 P C -0.375 176.862 177.300 -0.104 0.000 1.252 119 P CA -0.443 62.633 63.100 -0.041 0.000 0.811 119 P CB 1.426 33.077 31.700 -0.081 0.000 1.035 120 S N 0.431 116.048 115.700 -0.138 0.000 2.489 120 S HA 0.277 4.747 4.470 0.001 0.000 0.277 120 S C 0.049 174.328 174.600 -0.535 0.000 1.230 120 S CA -0.496 57.476 58.200 -0.380 0.000 1.053 120 S CB 0.130 63.069 63.200 -0.435 0.000 0.955 120 S HN 0.168 nan 8.310 nan 0.000 0.488 121 V N 5.569 125.151 119.914 -0.554 0.000 2.350 121 V HA 0.463 4.583 4.120 0.001 0.000 0.276 121 V C -0.776 175.016 176.094 -0.503 0.000 1.028 121 V CA -0.475 61.583 62.300 -0.402 0.000 0.860 121 V CB 0.119 31.805 31.823 -0.229 0.000 0.990 121 V HN 0.672 nan 8.190 nan 0.000 0.453 122 F N 6.343 126.304 119.950 0.017 0.000 2.492 122 F HA 0.650 5.177 4.527 0.000 0.000 0.327 122 F C -2.120 173.702 175.800 0.036 0.000 1.079 122 F CA -2.965 55.049 58.000 0.024 0.000 0.967 122 F CB 1.799 40.814 39.000 0.026 0.000 1.169 122 F HN 0.279 nan 8.300 nan 0.000 0.472 123 P HA 0.289 nan 4.420 nan 0.000 0.285 123 P C -1.016 176.383 177.300 0.164 0.000 1.259 123 P CA -0.215 62.993 63.100 0.181 0.000 0.794 123 P CB 1.214 33.007 31.700 0.153 0.000 0.940 124 L N 2.562 123.879 121.223 0.157 0.000 2.297 124 L HA 0.482 4.822 4.340 0.001 0.000 0.277 124 L C 0.857 177.775 176.870 0.080 0.000 1.040 124 L CA -0.805 54.098 54.840 0.106 0.000 0.867 124 L CB 0.781 42.900 42.059 0.100 0.000 1.244 124 L HN 0.373 nan 8.230 nan 0.000 0.433 125 A N 5.060 127.914 122.820 0.057 0.000 2.425 125 A HA 0.497 4.817 4.320 0.001 0.000 0.249 125 A C -2.185 175.405 177.584 0.010 0.000 1.084 125 A CA -1.216 50.846 52.037 0.042 0.000 0.781 125 A CB -0.287 18.737 19.000 0.039 0.000 1.019 125 A HN 0.439 nan 8.150 nan 0.000 0.490 126 P HA -0.022 nan 4.420 nan 0.000 0.253 126 P C -0.298 176.990 177.300 -0.019 0.000 1.159 126 P CA 0.651 63.732 63.100 -0.032 0.000 0.779 126 P CB -0.033 31.648 31.700 -0.032 0.000 0.745 127 S N 3.061 118.745 115.700 -0.026 0.000 2.643 127 S HA 0.155 4.626 4.470 0.001 0.000 0.329 127 S C 0.533 175.122 174.600 -0.018 0.000 1.193 127 S CA 0.315 58.503 58.200 -0.020 0.000 1.293 127 S CB -0.949 62.236 63.200 -0.025 0.000 1.205 127 S HN 0.706 nan 8.310 nan 0.000 0.550 128 S N 1.755 117.448 115.700 -0.011 0.000 3.662 128 S HA -0.154 4.316 4.470 0.001 0.000 0.787 128 S C 0.736 175.332 174.600 -0.006 0.000 1.315 128 S CA 0.469 58.665 58.200 -0.007 0.000 1.186 128 S CB -0.122 63.073 63.200 -0.008 0.000 0.500 128 S HN 0.788 nan 8.310 nan 0.000 0.528 129 K N 0.748 121.148 120.400 -0.001 0.000 2.629 129 K HA 0.329 4.649 4.320 0.001 0.000 0.239 129 K C 1.031 177.632 176.600 0.002 0.000 1.102 129 K CA 0.224 56.513 56.287 0.003 0.000 1.019 129 K CB -0.425 32.082 32.500 0.011 0.000 1.481 129 K HN 0.594 nan 8.250 nan 0.000 0.455 134 S N 0.893 116.591 115.700 -0.002 0.000 2.851 134 S HA 0.262 4.732 4.470 0.001 0.000 0.227 134 S C 1.796 176.394 174.600 -0.003 0.000 0.958 134 S CA 0.495 58.694 58.200 -0.002 0.000 0.990 134 S CB -0.833 62.367 63.200 -0.001 0.000 0.790 134 S HN 0.956 nan 8.310 nan 0.000 0.509 135 G N -0.574 108.223 108.800 -0.005 0.000 2.939 135 G HA2 0.498 4.458 3.960 0.001 0.000 0.210 135 G HA3 0.498 4.458 3.960 0.001 0.000 0.210 135 G C 0.846 175.742 174.900 -0.007 0.000 1.160 135 G CA 0.333 45.429 45.100 -0.006 0.000 0.770 135 G HN 0.800 nan 8.290 nan 0.000 0.543 136 G N -0.207 108.589 108.800 -0.007 0.000 1.920 136 G HA2 0.009 3.969 3.960 0.001 0.000 0.210 136 G HA3 0.009 3.969 3.960 0.001 0.000 0.210 136 G C 0.426 175.319 174.900 -0.012 0.000 1.302 136 G CA 0.425 45.520 45.100 -0.008 0.000 1.333 136 G HN 1.034 nan 8.290 nan 0.000 0.452 137 T N -0.379 114.164 114.554 -0.018 0.000 2.897 137 T HA 0.881 5.232 4.350 0.001 0.000 0.278 137 T C 0.169 174.844 174.700 -0.042 0.000 0.981 137 T CA 0.645 62.727 62.100 -0.030 0.000 0.973 137 T CB 1.813 70.662 68.868 -0.033 0.000 1.092 137 T HN 2.096 nan 8.240 nan 0.000 0.543 138 A N -0.182 122.597 122.820 -0.069 0.000 2.469 138 A HA 0.875 5.195 4.320 0.001 0.000 0.299 138 A C -0.661 176.852 177.584 -0.119 0.000 1.098 138 A CA -0.958 51.028 52.037 -0.085 0.000 0.737 138 A CB 1.314 20.258 19.000 -0.093 0.000 1.312 138 A HN 1.439 nan 8.150 nan 0.000 0.414 139 A N 1.028 123.784 122.820 -0.106 0.000 2.311 139 A HA 0.698 5.018 4.320 0.001 0.000 0.306 139 A C -0.636 176.879 177.584 -0.116 0.000 1.189 139 A CA -0.370 51.599 52.037 -0.113 0.000 0.791 139 A CB 0.119 19.078 19.000 -0.069 0.000 1.172 139 A HN 1.953 nan 8.150 nan 0.000 0.481 140 L N 0.487 121.610 121.223 -0.165 0.000 2.341 140 L HA 1.117 5.458 4.340 0.001 0.000 0.254 140 L C 0.074 176.908 176.870 -0.059 0.000 1.040 140 L CA -0.244 54.531 54.840 -0.108 0.000 0.837 140 L CB 1.645 43.616 42.059 -0.148 0.000 1.425 140 L HN 1.050 nan 8.230 nan 0.000 0.414 141 G N -1.363 107.513 108.800 0.127 0.000 2.554 141 G HA2 0.541 4.501 3.960 0.001 0.000 0.306 141 G HA3 0.541 4.501 3.960 0.001 0.000 0.306 141 G C -2.022 173.141 174.900 0.438 0.000 1.320 141 G CA -0.478 44.830 45.100 0.346 0.000 0.800 141 G HN 0.787 nan 8.290 nan 0.000 0.481 142 c N 0.052 118.889 118.600 0.396 0.000 2.364 142 c HA 0.626 5.197 4.570 0.001 0.000 0.324 142 c C -0.129 174.052 174.090 0.152 0.000 1.234 142 c CA -0.581 55.860 56.329 0.187 0.000 1.417 142 c CB 0.265 42.773 42.510 -0.004 0.000 2.101 142 c HN 0.748 nan 8.230 nan 0.000 0.466 143 L N 5.375 126.688 121.223 0.150 0.000 2.313 143 L HA 0.547 4.887 4.340 0.001 0.000 0.282 143 L C -0.385 176.549 176.870 0.106 0.000 1.092 143 L CA 0.514 55.446 54.840 0.153 0.000 0.831 143 L CB 0.716 42.902 42.059 0.212 0.000 1.159 143 L HN 0.515 nan 8.230 nan 0.000 0.442 144 V N 6.316 126.292 119.914 0.104 0.000 2.293 144 V HA 0.385 4.505 4.120 0.001 0.000 0.275 144 V C 0.088 176.293 176.094 0.185 0.000 1.021 144 V CA -0.643 61.698 62.300 0.069 0.000 0.815 144 V CB 0.741 32.581 31.823 0.029 0.000 1.025 144 V HN 0.757 nan 8.190 nan 0.000 0.448 145 K N 3.321 123.796 120.400 0.125 0.000 2.221 145 K HA 0.412 4.732 4.320 0.001 0.000 0.258 145 K C -0.652 176.039 176.600 0.152 0.000 0.944 145 K CA -0.476 55.908 56.287 0.160 0.000 0.823 145 K CB 0.908 33.525 32.500 0.196 0.000 1.113 145 K HN 0.619 nan 8.250 nan 0.000 0.431 146 D N 2.579 123.044 120.400 0.108 0.000 2.848 146 D HA -0.215 4.426 4.640 0.001 0.000 0.245 146 D C -1.253 175.103 176.300 0.094 0.000 1.122 146 D CA 1.211 55.242 54.000 0.051 0.000 0.769 146 D CB -1.218 39.617 40.800 0.059 0.000 1.025 146 D HN 0.514 nan 8.370 nan 0.000 0.423 147 Y N -1.249 119.077 120.300 0.044 0.000 2.598 147 Y HA 0.817 5.368 4.550 0.001 0.000 0.340 147 Y C -0.948 175.089 175.900 0.228 0.000 1.038 147 Y CA -1.716 56.361 58.100 -0.039 0.000 1.100 147 Y CB 1.612 39.852 38.460 -0.366 0.000 1.281 147 Y HN -0.010 nan 8.280 nan 0.000 0.488 148 F N 3.241 123.318 119.950 0.211 0.000 2.650 148 F HA 0.667 5.194 4.527 0.000 0.000 0.310 148 F C -3.074 172.966 175.800 0.401 0.000 1.112 148 F CA -2.113 56.072 58.000 0.308 0.000 0.986 148 F CB 2.383 41.498 39.000 0.193 0.000 1.285 148 F HN 0.452 nan 8.300 nan 0.000 0.440 149 P HA 0.227 nan 4.420 nan 0.000 0.297 149 P C -0.952 176.261 177.300 -0.145 0.000 1.307 149 P CA -0.265 62.314 63.100 -0.869 0.000 0.773 149 P CB 1.027 32.118 31.700 -1.014 0.000 1.265 150 E N 0.163 120.136 120.200 -0.378 0.000 2.442 150 E HA 0.105 4.456 4.350 0.001 0.000 0.260 150 E C -1.712 174.811 176.600 -0.129 0.000 1.148 150 E CA -0.622 55.649 56.400 -0.215 0.000 0.976 150 E CB -0.621 28.851 29.700 -0.380 0.000 0.967 150 E HN 0.447 nan 8.360 nan 0.000 0.454 151 P HA 0.322 nan 4.420 nan 0.000 0.289 151 P C -0.866 176.401 177.300 -0.055 0.000 1.300 151 P CA -0.605 62.458 63.100 -0.061 0.000 0.828 151 P CB 1.041 32.699 31.700 -0.070 0.000 1.235 152 V N -0.627 119.210 119.914 -0.129 0.000 2.680 152 V HA 0.425 4.545 4.120 0.001 0.000 0.309 152 V C -0.185 175.834 176.094 -0.124 0.000 1.052 152 V CA -0.299 61.871 62.300 -0.216 0.000 0.908 152 V CB 2.153 33.651 31.823 -0.542 0.000 1.001 152 V HN 0.593 nan 8.190 nan 0.000 0.431 153 T N 4.182 118.669 114.554 -0.112 0.000 2.794 153 T HA 0.701 5.052 4.350 0.001 0.000 0.280 153 T C -0.474 174.172 174.700 -0.089 0.000 0.987 153 T CA -0.168 61.885 62.100 -0.078 0.000 0.993 153 T CB 1.418 70.244 68.868 -0.070 0.000 0.939 153 T HN 0.423 nan 8.240 nan 0.000 0.449 163 S N -0.082 115.649 115.700 0.052 0.000 3.614 163 S HA -0.126 4.345 4.470 0.001 0.000 0.360 163 S C 1.340 175.965 174.600 0.042 0.000 1.023 163 S CA 1.580 59.795 58.200 0.025 0.000 1.114 163 S CB -1.516 61.691 63.200 0.010 0.000 0.907 163 S HN 1.126 nan 8.310 nan 0.000 0.470 164 G N -0.312 108.533 108.800 0.076 0.000 2.205 164 G HA2 -0.203 3.758 3.960 0.001 0.000 0.261 164 G HA3 -0.203 3.758 3.960 0.001 0.000 0.261 164 G C 0.928 175.874 174.900 0.076 0.000 0.980 164 G CA 0.935 46.081 45.100 0.077 0.000 0.632 164 G HN 1.756 nan 8.290 nan 0.000 0.533 165 A N -0.833 122.031 122.820 0.074 0.000 2.014 165 A HA 0.526 4.847 4.320 0.001 0.000 0.218 165 A C 1.301 178.931 177.584 0.077 0.000 1.163 165 A CA 1.617 53.690 52.037 0.060 0.000 0.652 165 A CB 0.037 19.063 19.000 0.044 0.000 0.808 165 A HN 1.250 nan 8.150 nan 0.000 0.449 166 L N 1.328 122.625 121.223 0.125 0.000 2.270 166 L HA 0.382 4.722 4.340 0.001 0.000 0.286 166 L C 1.084 178.036 176.870 0.137 0.000 1.059 166 L CA 0.811 55.733 54.840 0.136 0.000 0.839 166 L CB 1.046 43.226 42.059 0.203 0.000 1.221 166 L HN 0.311 nan 8.230 nan 0.000 0.431 167 T N -1.155 113.446 114.554 0.078 0.000 2.964 167 T HA 0.131 4.482 4.350 0.001 0.000 0.249 167 T C 0.879 175.591 174.700 0.020 0.000 1.000 167 T CA 0.366 62.502 62.100 0.062 0.000 0.992 167 T CB -0.043 68.853 68.868 0.048 0.000 1.087 167 T HN 0.451 nan 8.240 nan 0.000 0.489 168 S N 1.297 117.003 115.700 0.010 0.000 2.515 168 S HA 0.489 4.959 4.470 0.001 0.000 0.285 168 S C 0.964 175.544 174.600 -0.032 0.000 1.265 168 S CA 0.654 58.849 58.200 -0.007 0.000 1.079 168 S CB -1.073 62.127 63.200 0.000 0.000 0.877 168 S HN 1.435 nan 8.310 nan 0.000 0.493 172 H N 2.652 121.750 119.070 0.047 0.000 2.860 172 H HA 0.594 5.150 4.556 0.001 0.000 0.312 172 H C -0.683 174.746 175.328 0.168 0.000 0.995 172 H CA -0.133 55.932 56.048 0.029 0.000 1.311 172 H CB 1.873 31.633 29.762 -0.004 0.000 1.478 172 H HN 0.642 nan 8.280 nan 0.000 0.508 173 T N 6.208 120.974 114.554 0.354 0.000 2.767 173 T HA 0.290 4.640 4.350 0.001 0.000 0.288 173 T C -0.054 174.856 174.700 0.350 0.000 0.963 173 T CA -0.263 62.064 62.100 0.378 0.000 1.019 173 T CB 0.140 69.152 68.868 0.240 0.000 0.923 173 T HN 0.218 nan 8.240 nan 0.000 0.468 174 F N 3.619 123.702 119.950 0.223 0.000 2.399 174 F HA 0.425 4.952 4.527 0.001 0.000 0.334 174 F C -1.790 174.097 175.800 0.146 0.000 1.097 174 F CA -2.542 55.563 58.000 0.174 0.000 1.076 174 F CB 0.534 39.575 39.000 0.068 0.000 1.162 174 F HN 0.344 nan 8.300 nan 0.000 0.495 175 P HA 0.065 nan 4.420 nan 0.000 0.264 175 P C -0.745 176.697 177.300 0.236 0.000 1.183 175 P CA -0.131 63.093 63.100 0.207 0.000 0.763 175 P CB 0.269 32.067 31.700 0.162 0.000 0.807 176 A N 3.332 126.289 122.820 0.228 0.000 2.555 176 A HA 0.147 4.467 4.320 0.001 0.000 0.233 176 A C 0.230 177.952 177.584 0.230 0.000 1.060 176 A CA -0.066 52.127 52.037 0.259 0.000 0.759 176 A CB -0.034 19.154 19.000 0.313 0.000 0.995 176 A HN 0.462 nan 8.150 nan 0.000 0.506 177 V N 3.455 123.477 119.914 0.181 0.000 2.539 177 V HA 0.515 4.635 4.120 0.001 0.000 0.292 177 V C -0.412 175.710 176.094 0.048 0.000 1.045 177 V CA -0.751 61.614 62.300 0.107 0.000 0.945 177 V CB 1.342 33.199 31.823 0.057 0.000 0.993 177 V HN 0.895 nan 8.190 nan 0.000 0.464 178 L N 6.974 128.167 121.223 -0.049 0.000 2.257 178 L HA 0.501 4.841 4.340 0.001 0.000 0.290 178 L C 0.138 176.888 176.870 -0.200 0.000 1.044 178 L CA 0.384 55.040 54.840 -0.307 0.000 0.810 178 L CB 1.168 43.028 42.059 -0.331 0.000 1.193 178 L HN 0.804 nan 8.230 nan 0.000 0.425 179 Q N 2.102 121.772 119.800 -0.216 0.000 2.249 179 Q HA 0.485 4.825 4.340 0.001 0.000 0.226 179 Q C 0.442 176.365 176.000 -0.129 0.000 0.983 179 Q CA -0.459 55.267 55.803 -0.129 0.000 0.930 179 Q CB 0.810 29.486 28.738 -0.103 0.000 1.193 179 Q HN 0.825 nan 8.270 nan 0.000 0.508 183 G N 1.629 110.325 108.800 -0.174 0.000 2.175 183 G HA2 -0.196 3.764 3.960 0.001 0.000 0.244 183 G HA3 -0.196 3.764 3.960 0.001 0.000 0.244 183 G C -0.114 174.642 174.900 -0.239 0.000 0.982 183 G CA 0.296 45.260 45.100 -0.227 0.000 0.641 183 G HN 0.724 nan 8.290 nan 0.000 0.527 184 L N -0.039 121.064 121.223 -0.200 0.000 2.360 184 L HA 0.714 5.054 4.340 0.001 0.000 0.271 184 L C 0.443 177.135 176.870 -0.297 0.000 1.057 184 L CA -1.440 53.320 54.840 -0.133 0.000 0.803 184 L CB 0.845 42.867 42.059 -0.063 0.000 1.207 184 L HN 0.076 nan 8.230 nan 0.000 0.445 185 Y N -0.129 119.953 120.300 -0.362 0.000 2.453 185 Y HA 0.508 5.059 4.550 0.000 0.000 0.326 185 Y C 0.297 175.889 175.900 -0.513 0.000 1.186 185 Y CA -0.447 57.344 58.100 -0.514 0.000 1.200 185 Y CB 1.902 39.863 38.460 -0.832 0.000 1.247 185 Y HN 0.434 nan 8.280 nan 0.000 0.482 186 S N 1.963 117.644 115.700 -0.032 0.000 2.540 186 S HA 0.757 5.227 4.470 0.001 0.000 0.275 186 S C -1.622 173.111 174.600 0.221 0.000 1.123 186 S CA -0.747 57.530 58.200 0.129 0.000 0.907 186 S CB 1.603 64.861 63.200 0.096 0.000 1.081 186 S HN 0.524 nan 8.310 nan 0.000 0.476 187 L N -0.434 120.966 121.223 0.296 0.000 2.341 187 L HA 0.999 5.340 4.340 0.001 0.000 0.254 187 L C -0.673 176.312 176.870 0.192 0.000 1.040 187 L CA -0.532 54.457 54.840 0.247 0.000 0.837 187 L CB 1.414 43.647 42.059 0.290 0.000 1.425 187 L HN 0.473 nan 8.230 nan 0.000 0.414 188 S N -0.140 115.672 115.700 0.186 0.000 2.548 188 S HA 0.792 5.263 4.470 0.001 0.000 0.286 188 S C -1.031 173.736 174.600 0.279 0.000 1.098 188 S CA -0.614 57.682 58.200 0.159 0.000 0.930 188 S CB 1.659 64.871 63.200 0.019 0.000 1.070 188 S HN 0.856 nan 8.310 nan 0.000 0.480 189 S N 1.565 117.449 115.700 0.305 0.000 2.561 189 S HA 0.749 5.219 4.470 0.001 0.000 0.303 189 S C -1.172 173.710 174.600 0.469 0.000 1.110 189 S CA -0.546 57.921 58.200 0.444 0.000 1.034 189 S CB 1.152 64.635 63.200 0.471 0.000 1.010 189 S HN 0.634 nan 8.310 nan 0.000 0.482 190 V N 5.492 125.629 119.914 0.371 0.000 2.789 190 V HA 0.867 4.988 4.120 0.001 0.000 0.311 190 V C -1.000 175.065 176.094 -0.049 0.000 1.073 190 V CA -0.456 61.933 62.300 0.147 0.000 0.921 190 V CB 1.908 33.803 31.823 0.122 0.000 1.009 190 V HN 0.754 nan 8.190 nan 0.000 0.426 191 V N 5.585 125.293 119.914 -0.344 0.000 2.604 191 V HA 0.698 4.819 4.120 0.001 0.000 0.305 191 V C -0.007 175.901 176.094 -0.309 0.000 1.043 191 V CA 0.008 62.040 62.300 -0.447 0.000 0.888 191 V CB 2.535 33.818 31.823 -0.901 0.000 0.995 191 V HN 1.050 nan 8.190 nan 0.000 0.429 192 T N 6.516 120.951 114.554 -0.197 0.000 2.767 192 T HA 0.654 5.005 4.350 0.001 0.000 0.288 192 T C -0.362 174.249 174.700 -0.149 0.000 0.963 192 T CA -0.177 61.837 62.100 -0.143 0.000 1.019 192 T CB 1.060 69.887 68.868 -0.068 0.000 0.923 192 T HN 1.049 nan 8.240 nan 0.000 0.468 193 V N 1.522 121.340 119.914 -0.160 0.000 3.160 193 V HA 0.787 4.908 4.120 0.001 0.000 0.310 193 V C -3.092 172.966 176.094 -0.061 0.000 1.181 193 V CA -3.382 58.847 62.300 -0.119 0.000 1.047 193 V CB 1.668 33.341 31.823 -0.250 0.000 1.068 193 V HN 0.446 nan 8.190 nan 0.000 0.441 194 P HA 0.328 nan 4.420 nan 0.000 0.271 194 P C 0.627 177.933 177.300 0.010 0.000 1.220 194 P CA 0.180 63.286 63.100 0.009 0.000 0.768 194 P CB 1.125 32.845 31.700 0.034 0.000 0.848 195 S N 1.557 117.255 115.700 -0.003 0.000 2.419 195 S HA -0.136 4.335 4.470 0.001 0.000 0.233 195 S C 1.786 176.399 174.600 0.021 0.000 1.016 195 S CA 1.703 59.903 58.200 -0.001 0.000 0.974 195 S CB -0.633 62.563 63.200 -0.007 0.000 0.786 195 S HN 0.647 nan 8.310 nan 0.000 0.492 196 S N 1.717 117.432 115.700 0.026 0.000 2.428 196 S HA -0.043 4.428 4.470 0.001 0.000 0.230 196 S C 1.515 176.142 174.600 0.045 0.000 1.014 196 S CA 0.875 59.093 58.200 0.030 0.000 0.957 196 S CB -0.401 62.813 63.200 0.023 0.000 0.784 196 S HN 0.536 nan 8.310 nan 0.000 0.499 197 S N 0.418 116.159 115.700 0.068 0.000 2.552 197 S HA 0.402 4.873 4.470 0.001 0.000 0.246 197 S C 0.919 175.611 174.600 0.154 0.000 1.019 197 S CA -0.544 57.710 58.200 0.090 0.000 1.045 197 S CB -0.250 63.004 63.200 0.091 0.000 0.784 197 S HN 0.210 nan 8.310 nan 0.000 0.453 198 L N 1.763 123.066 121.223 0.134 0.000 2.044 198 L HA 0.285 4.625 4.340 0.001 0.000 0.205 198 L C 2.332 179.279 176.870 0.128 0.000 1.075 198 L CA 1.857 56.798 54.840 0.169 0.000 0.747 198 L CB -1.001 41.114 42.059 0.094 0.000 0.903 198 L HN 0.596 nan 8.230 nan 0.000 0.435 199 G N -1.426 107.420 108.800 0.077 0.000 3.374 199 G HA2 0.241 4.201 3.960 0.001 0.000 0.252 199 G HA3 0.241 4.201 3.960 0.001 0.000 0.252 199 G C 0.128 175.050 174.900 0.038 0.000 1.326 199 G CA 0.189 45.321 45.100 0.053 0.000 1.133 199 G HN 0.250 nan 8.290 nan 0.000 0.528 206 Y N 1.405 121.785 120.300 0.133 0.000 2.402 206 Y HA 0.617 5.168 4.550 0.000 0.000 0.325 206 Y C -0.031 176.051 175.900 0.303 0.000 1.009 206 Y CA -0.931 57.314 58.100 0.241 0.000 1.278 206 Y CB 0.819 39.405 38.460 0.210 0.000 1.105 206 Y HN 0.448 nan 8.280 nan 0.000 0.476 207 I N 3.654 124.428 120.570 0.341 0.000 2.412 207 I HA 0.416 4.587 4.170 0.001 0.000 0.296 207 I C -0.034 176.051 176.117 -0.052 0.000 0.987 207 I CA -0.972 60.418 61.300 0.149 0.000 1.180 207 I CB 1.189 39.217 38.000 0.047 0.000 1.340 207 I HN 0.621 nan 8.210 nan 0.000 0.455 208 c N 3.232 121.555 118.600 -0.462 0.000 2.358 208 c HA 0.576 5.147 4.570 0.001 0.000 0.342 208 c C -0.325 173.468 174.090 -0.495 0.000 1.234 208 c CA -0.822 54.914 56.329 -0.989 0.000 1.969 208 c CB -0.154 41.431 42.510 -1.543 0.000 2.346 208 c HN 0.834 nan 8.230 nan 0.000 0.525 209 N N 2.059 120.498 118.700 -0.435 0.000 2.511 209 N HA 0.530 5.271 4.740 0.001 0.000 0.249 209 N C -1.004 174.370 175.510 -0.226 0.000 0.971 209 N CA -0.485 52.419 53.050 -0.244 0.000 0.938 209 N CB 1.700 40.092 38.487 -0.157 0.000 1.131 209 N HN 0.635 nan 8.380 nan 0.000 0.505 210 V N 2.001 121.797 119.914 -0.196 0.000 2.439 210 V HA 0.383 4.503 4.120 0.001 0.000 0.282 210 V C -0.106 175.913 176.094 -0.125 0.000 1.039 210 V CA -0.682 61.515 62.300 -0.171 0.000 0.913 210 V CB 1.252 32.966 31.823 -0.180 0.000 0.983 210 V HN 0.697 nan 8.190 nan 0.000 0.460 211 N N 2.701 121.334 118.700 -0.112 0.000 2.448 211 N HA 0.267 5.007 4.740 0.001 0.000 0.279 211 N C -1.335 174.137 175.510 -0.063 0.000 1.025 211 N CA -0.405 52.597 53.050 -0.081 0.000 0.898 211 N CB 1.363 39.803 38.487 -0.079 0.000 1.303 211 N HN 0.901 nan 8.380 nan 0.000 0.495 212 H N 4.094 123.070 119.070 -0.156 0.000 2.786 212 H HA 0.240 4.796 4.556 0.001 0.000 0.284 212 H C 0.251 175.518 175.328 -0.102 0.000 1.104 212 H CA -0.278 55.669 56.048 -0.168 0.000 1.339 212 H CB 0.887 30.530 29.762 -0.198 0.000 1.427 212 H HN 0.511 nan 8.280 nan 0.000 0.497 213 K N 3.176 123.363 120.400 -0.356 0.000 2.103 213 K HA -0.008 4.312 4.320 0.001 0.000 0.204 213 K C -1.024 175.385 176.600 -0.317 0.000 1.052 213 K CA 0.607 56.734 56.287 -0.266 0.000 0.945 213 K CB -0.559 31.832 32.500 -0.181 0.000 0.722 213 K HN 0.460 nan 8.250 nan 0.000 0.443 214 P HA -0.182 nan 4.420 nan 0.000 0.216 214 P C 1.325 178.518 177.300 -0.178 0.000 1.153 214 P CA 1.697 64.600 63.100 -0.329 0.000 0.858 214 P CB 0.003 31.479 31.700 -0.375 0.000 0.789 215 S N -2.961 112.634 115.700 -0.174 0.000 2.556 215 S HA 0.061 4.532 4.470 0.001 0.000 0.216 215 S C 0.762 175.378 174.600 0.026 0.000 0.970 215 S CA -0.041 58.199 58.200 0.065 0.000 0.912 215 S CB -1.169 62.206 63.200 0.291 0.000 0.790 215 S HN 0.210 nan 8.310 nan 0.000 0.504 216 N N 0.867 119.538 118.700 -0.048 0.000 2.746 216 N HA -0.131 4.609 4.740 0.001 0.000 0.250 216 N C -1.359 174.147 175.510 -0.006 0.000 1.055 216 N CA 0.659 53.686 53.050 -0.039 0.000 0.699 216 N CB -1.172 37.298 38.487 -0.030 0.000 0.919 216 N HN 0.465 nan 8.380 nan 0.000 0.548 217 T N 1.603 116.167 114.554 0.016 0.000 2.771 217 T HA 0.380 4.730 4.350 0.001 0.000 0.281 217 T C -0.186 174.506 174.700 -0.014 0.000 0.982 217 T CA -0.378 61.733 62.100 0.019 0.000 0.978 217 T CB 1.788 70.689 68.868 0.055 0.000 0.930 217 T HN 0.108 nan 8.240 nan 0.000 0.447 218 K N 2.174 122.555 120.400 -0.031 0.000 2.292 218 K HA 0.739 5.060 4.320 0.001 0.000 0.257 218 K C -1.245 175.320 176.600 -0.059 0.000 0.940 218 K CA -0.869 55.387 56.287 -0.050 0.000 0.811 218 K CB 2.258 34.729 32.500 -0.047 0.000 1.120 218 K HN 0.299 nan 8.250 nan 0.000 0.428 219 V N 2.270 122.135 119.914 -0.082 0.000 2.686 219 V HA 0.246 4.367 4.120 0.001 0.000 0.306 219 V C -1.148 174.882 176.094 -0.106 0.000 1.065 219 V CA -1.016 61.231 62.300 -0.090 0.000 0.894 219 V CB 2.098 33.854 31.823 -0.110 0.000 1.004 219 V HN 0.734 nan 8.190 nan 0.000 0.424 220 D N 3.547 123.895 120.400 -0.086 0.000 2.414 220 D HA 0.438 5.078 4.640 0.001 0.000 0.232 220 D C -0.465 175.792 176.300 -0.071 0.000 1.070 220 D CA -0.509 53.437 54.000 -0.089 0.000 0.839 220 D CB 2.513 43.276 40.800 -0.062 0.000 1.079 220 D HN 0.376 nan 8.370 nan 0.000 0.521 221 K N 1.843 122.188 120.400 -0.090 0.000 2.221 221 K HA 0.306 4.626 4.320 0.001 0.000 0.258 221 K C -0.279 176.324 176.600 0.004 0.000 0.944 221 K CA -0.691 55.570 56.287 -0.042 0.000 0.823 221 K CB 1.898 34.368 32.500 -0.050 0.000 1.113 221 K HN 0.106 nan 8.250 nan 0.000 0.431 226 E N 5.098 125.380 120.200 0.137 0.000 2.299 226 E HA 0.608 4.958 4.350 0.001 0.000 0.265 226 E C -2.585 174.063 176.600 0.079 0.000 0.911 226 E CA -2.116 54.352 56.400 0.114 0.000 0.789 226 E CB 2.630 32.386 29.700 0.094 0.000 1.246 226 E HN 0.436 nan 8.360 nan 0.000 0.427 227 P HA -0.033 nan 4.420 nan 0.000 0.265 227 P C -1.095 176.226 177.300 0.036 0.000 1.193 227 P CA 0.108 63.234 63.100 0.043 0.000 0.765 227 P CB 0.292 32.016 31.700 0.040 0.000 0.823 228 K N 0.982 121.398 120.400 0.026 0.000 2.237 228 K HA 0.435 4.756 4.320 0.001 0.000 0.270 228 K C 0.417 177.027 176.600 0.016 0.000 1.015 228 K CA -0.700 55.599 56.287 0.021 0.000 0.949 228 K CB 0.562 33.071 32.500 0.014 0.000 0.976 228 K HN 0.251 nan 8.250 nan 0.000 0.472 229 S N 0.000 115.709 115.700 0.015 0.000 2.498 229 S HA 0.000 4.470 4.470 0.001 0.000 0.327 229 S CA 0.000 58.208 58.200 0.012 0.000 1.107 229 S CB 0.000 63.208 63.200 0.014 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517