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 2g2r_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPV LVKPGTSLKM ScKASGYTFT AYYMNWMKQS HGKRLEWIAV DATA SEQUENCE IPYNGFTTYN QKFKGKATLT VDKSSNTAYM DLTSEDSAVY YcVPYDYAAR DATA SEQUENCE VYWGHGTLVT VSTAKTTAPS VYPLAPVCGG XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPALLQS XXGLYTLSSS VTVTSNXTWP DATA SEQUENCE XSQTITXcNV AHPASSTKVD KKIXXEPRG 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 0.000 175.989 176.000 -0.018 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 V N 3.736 123.606 119.914 -0.072 0.000 2.521 2 V HA 0.183 4.302 4.120 -0.002 0.000 0.286 2 V C -0.206 175.841 176.094 -0.079 0.000 1.034 2 V CA 0.508 62.712 62.300 -0.159 0.000 1.045 2 V CB 0.987 32.402 31.823 -0.681 0.000 0.974 2 V HN 0.598 nan 8.190 nan 0.000 0.480 3 Q N 5.122 124.908 119.800 -0.023 0.000 2.331 3 Q HA 0.645 4.984 4.340 -0.002 0.000 0.272 3 Q C -1.478 174.529 176.000 0.011 0.000 1.062 3 Q CA -0.712 55.091 55.803 0.000 0.000 0.806 3 Q CB 3.069 31.810 28.738 0.005 0.000 1.312 3 Q HN 0.592 nan 8.270 nan 0.000 0.431 4 L N 1.579 122.808 121.223 0.010 0.000 2.365 4 L HA 0.511 4.850 4.340 -0.002 0.000 0.273 4 L C -0.577 176.307 176.870 0.024 0.000 1.000 4 L CA -0.558 54.288 54.840 0.011 0.000 0.819 4 L CB 2.270 44.329 42.059 0.000 0.000 1.284 4 L HN 0.476 nan 8.230 nan 0.000 0.418 5 Q N 3.132 122.944 119.800 0.020 0.000 2.327 5 Q HA 0.379 4.718 4.340 -0.002 0.000 0.270 5 Q C -1.387 174.638 176.000 0.041 0.000 1.022 5 Q CA -0.590 55.241 55.803 0.047 0.000 0.773 5 Q CB 1.809 30.565 28.738 0.029 0.000 1.251 5 Q HN 0.569 nan 8.270 nan 0.000 0.457 6 Q N 1.190 121.036 119.800 0.076 0.000 2.222 6 Q HA 0.372 4.711 4.340 -0.002 0.000 0.252 6 Q C -0.301 175.749 176.000 0.083 0.000 0.926 6 Q CA -0.589 55.266 55.803 0.086 0.000 0.899 6 Q CB 1.771 30.574 28.738 0.108 0.000 1.250 6 Q HN 0.722 nan 8.270 nan 0.000 0.441 7 S N 0.354 116.109 115.700 0.092 0.000 2.563 7 S HA 0.215 4.684 4.470 -0.002 0.000 0.284 7 S C 0.582 175.218 174.600 0.061 0.000 1.331 7 S CA -0.541 57.703 58.200 0.073 0.000 1.047 7 S CB 0.403 63.653 63.200 0.083 0.000 0.859 7 S HN 0.720 nan 8.310 nan 0.000 0.514 8 G N 1.517 110.339 108.800 0.036 0.000 2.684 8 G HA2 0.431 4.390 3.960 -0.002 0.000 0.255 8 G HA3 0.431 4.390 3.960 -0.002 0.000 0.255 8 G C -2.364 172.544 174.900 0.014 0.000 1.219 8 G CA -1.325 43.786 45.100 0.017 0.000 0.901 8 G HN 0.612 nan 8.290 nan 0.000 0.548 9 P HA 0.221 nan 4.420 nan 0.000 0.268 9 P C -0.282 177.008 177.300 -0.017 0.000 1.208 9 P CA 0.007 63.101 63.100 -0.010 0.000 0.777 9 P CB 1.038 32.715 31.700 -0.037 0.000 0.875 10 V N -0.235 119.676 119.914 -0.004 0.000 2.925 10 V HA 0.571 4.690 4.120 -0.002 0.000 0.311 10 V C -0.646 175.445 176.094 -0.006 0.000 1.104 10 V CA -1.255 61.041 62.300 -0.006 0.000 0.954 10 V CB 1.880 33.711 31.823 0.013 0.000 1.022 10 V HN 0.387 nan 8.190 nan 0.000 0.427 11 L N 4.916 126.135 121.223 -0.006 0.000 2.298 11 L HA 0.863 5.202 4.340 -0.002 0.000 0.284 11 L C -0.342 176.559 176.870 0.052 0.000 1.013 11 L CA -0.193 54.660 54.840 0.021 0.000 0.824 11 L CB 1.329 43.398 42.059 0.017 0.000 1.221 11 L HN 0.886 nan 8.230 nan 0.000 0.418 12 V N 1.716 121.669 119.914 0.065 0.000 2.914 12 V HA 0.639 4.758 4.120 -0.002 0.000 0.314 12 V C -0.120 176.018 176.094 0.074 0.000 1.084 12 V CA -1.119 61.216 62.300 0.058 0.000 0.963 12 V CB 1.549 33.396 31.823 0.039 0.000 1.025 12 V HN 0.709 nan 8.190 nan 0.000 0.432 13 K N 2.690 123.126 120.400 0.060 0.000 2.295 13 K HA 0.407 4.726 4.320 -0.002 0.000 0.270 13 K C -2.537 174.092 176.600 0.048 0.000 1.011 13 K CA -1.359 54.963 56.287 0.058 0.000 0.953 13 K CB 0.464 32.991 32.500 0.045 0.000 0.956 13 K HN 0.524 nan 8.250 nan 0.000 0.477 14 P HA -0.062 nan 4.420 nan 0.000 0.267 14 P C 0.493 177.808 177.300 0.025 0.000 1.200 14 P CA 0.731 63.855 63.100 0.040 0.000 0.772 14 P CB 0.541 32.264 31.700 0.039 0.000 0.855 15 G N 0.715 109.526 108.800 0.019 0.000 2.176 15 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 15 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 15 G C 0.424 175.325 174.900 0.002 0.000 0.979 15 G CA 0.511 45.616 45.100 0.008 0.000 0.641 15 G HN 0.847 nan 8.290 nan 0.000 0.530 16 T N -2.085 112.471 114.554 0.004 0.000 2.893 16 T HA 0.768 5.117 4.350 -0.002 0.000 0.279 16 T C 0.293 174.984 174.700 -0.016 0.000 0.991 16 T CA 0.367 62.464 62.100 -0.004 0.000 0.950 16 T CB 2.065 70.933 68.868 0.001 0.000 1.223 16 T HN 0.470 nan 8.240 nan 0.000 0.585 17 S N -0.016 115.669 115.700 -0.025 0.000 2.578 17 S HA 0.760 5.229 4.470 -0.002 0.000 0.301 17 S C -1.275 173.298 174.600 -0.045 0.000 1.091 17 S CA -0.747 57.427 58.200 -0.042 0.000 1.032 17 S CB 1.132 64.302 63.200 -0.050 0.000 1.064 17 S HN 0.783 nan 8.310 nan 0.000 0.508 18 L N 2.437 123.620 121.223 -0.067 0.000 2.436 18 L HA 0.592 4.931 4.340 -0.002 0.000 0.268 18 L C -1.070 175.742 176.870 -0.097 0.000 0.974 18 L CA -0.285 54.514 54.840 -0.069 0.000 0.826 18 L CB 1.654 43.673 42.059 -0.067 0.000 1.291 18 L HN 0.564 nan 8.230 nan 0.000 0.406 19 K N 5.242 125.601 120.400 -0.068 0.000 2.339 19 K HA 0.604 4.923 4.320 -0.002 0.000 0.264 19 K C -1.068 175.533 176.600 0.002 0.000 0.986 19 K CA -0.490 55.763 56.287 -0.058 0.000 0.866 19 K CB 1.098 33.565 32.500 -0.056 0.000 1.103 19 K HN 0.751 nan 8.250 nan 0.000 0.441 20 M N 2.080 121.665 119.600 -0.026 0.000 2.367 20 M HA 0.234 4.713 4.480 -0.002 0.000 0.339 20 M C -0.121 176.281 176.300 0.170 0.000 1.177 20 M CA -0.446 54.889 55.300 0.058 0.000 1.068 20 M CB 1.979 34.591 32.600 0.020 0.000 1.602 20 M HN 0.640 nan 8.290 nan 0.000 0.457 21 S N 0.778 116.590 115.700 0.188 0.000 2.607 21 S HA 0.743 5.212 4.470 -0.002 0.000 0.303 21 S C -1.039 173.632 174.600 0.119 0.000 1.086 21 S CA -0.894 57.334 58.200 0.046 0.000 0.995 21 S CB 2.001 65.184 63.200 -0.029 0.000 1.084 21 S HN 0.919 nan 8.310 nan 0.000 0.507 22 c N 2.773 121.377 118.600 0.006 0.000 2.781 22 c HA 0.701 5.270 4.570 -0.002 0.000 0.348 22 c C -0.835 173.211 174.090 -0.074 0.000 1.051 22 c CA -0.548 55.786 56.329 0.009 0.000 1.347 22 c CB -0.176 42.320 42.510 -0.023 0.000 1.846 22 c HN 1.075 nan 8.230 nan 0.000 0.473 23 K N 4.468 124.814 120.400 -0.089 0.000 2.248 23 K HA 0.753 5.072 4.320 -0.002 0.000 0.281 23 K C -0.124 176.415 176.600 -0.102 0.000 1.054 23 K CA 0.136 56.338 56.287 -0.141 0.000 0.903 23 K CB 1.046 33.472 32.500 -0.123 0.000 1.077 23 K HN 0.854 nan 8.250 nan 0.000 0.474 24 A N 3.312 126.046 122.820 -0.143 0.000 2.312 24 A HA 0.738 5.057 4.320 -0.002 0.000 0.328 24 A C -0.864 176.581 177.584 -0.231 0.000 1.158 24 A CA -0.339 51.643 52.037 -0.091 0.000 0.821 24 A CB 0.751 19.792 19.000 0.069 0.000 1.170 24 A HN 0.951 nan 8.150 nan 0.000 0.490 25 S N -0.349 115.239 115.700 -0.187 0.000 2.570 25 S HA 0.740 5.209 4.470 -0.002 0.000 0.270 25 S C 0.291 174.806 174.600 -0.141 0.000 1.149 25 S CA 0.120 58.189 58.200 -0.218 0.000 0.837 25 S CB 1.156 64.273 63.200 -0.137 0.000 1.124 25 S HN 2.615 nan 8.310 nan 0.000 0.465 26 G N -0.040 108.674 108.800 -0.143 0.000 2.176 26 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.232 26 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.232 26 G C -0.331 174.568 174.900 -0.001 0.000 0.986 26 G CA 0.622 45.691 45.100 -0.051 0.000 0.643 26 G HN 2.085 nan 8.290 nan 0.000 0.522 27 Y N -1.430 118.735 120.300 -0.225 0.000 2.670 27 Y HA 0.730 5.278 4.550 -0.002 0.000 0.334 27 Y C -0.000 175.746 175.900 -0.255 0.000 1.185 27 Y CA -0.905 57.016 58.100 -0.299 0.000 1.053 27 Y CB 0.376 38.471 38.460 -0.608 0.000 1.298 27 Y HN 0.132 nan 8.280 nan 0.000 0.459 28 T N 3.652 118.114 114.554 -0.153 0.000 2.751 28 T HA 0.037 4.386 4.350 -0.002 0.000 0.290 28 T C 0.613 175.195 174.700 -0.197 0.000 0.919 28 T CA -0.048 61.963 62.100 -0.148 0.000 1.136 28 T CB -0.142 68.703 68.868 -0.038 0.000 0.875 28 T HN 0.653 nan 8.240 nan 0.000 0.532 29 F N 4.072 123.746 119.950 -0.461 0.000 2.115 29 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 29 F C 2.519 178.294 175.800 -0.041 0.000 1.092 29 F CA 2.225 59.973 58.000 -0.419 0.000 1.245 29 F CB -0.763 38.059 39.000 -0.296 0.000 0.995 29 F HN 0.630 nan 8.300 nan 0.000 0.481 30 T N -2.096 112.430 114.554 -0.045 0.000 3.118 30 T HA 0.198 4.547 4.350 -0.002 0.000 0.260 30 T C 1.820 176.535 174.700 0.026 0.000 1.139 30 T CA 0.540 62.632 62.100 -0.014 0.000 1.085 30 T CB -0.613 68.374 68.868 0.198 0.000 0.934 30 T HN 0.285 nan 8.240 nan 0.000 0.518 31 A N 0.037 122.878 122.820 0.034 0.000 2.132 31 A HA 0.347 4.666 4.320 -0.002 0.000 0.213 31 A C 0.003 177.658 177.584 0.118 0.000 1.154 31 A CA 0.043 52.105 52.037 0.042 0.000 0.753 31 A CB -0.158 18.877 19.000 0.059 0.000 0.826 31 A HN 0.541 nan 8.150 nan 0.000 0.469 32 Y N -0.941 119.285 120.300 -0.124 0.000 2.364 32 Y HA 0.537 5.086 4.550 -0.002 0.000 0.340 32 Y C -0.493 175.377 175.900 -0.050 0.000 0.975 32 Y CA -2.444 55.547 58.100 -0.181 0.000 1.089 32 Y CB -0.086 38.228 38.460 -0.243 0.000 1.192 32 Y HN 0.172 nan 8.280 nan 0.000 0.454 33 Y N 2.436 122.943 120.300 0.346 0.000 2.497 33 Y HA 0.161 4.710 4.550 -0.002 0.000 0.334 33 Y C 0.537 176.547 175.900 0.182 0.000 1.199 33 Y CA -0.489 57.755 58.100 0.241 0.000 1.425 33 Y CB 0.340 38.953 38.460 0.256 0.000 1.291 33 Y HN 0.515 nan 8.280 nan 0.000 0.562 34 M N 4.931 124.700 119.600 0.282 0.000 2.061 34 M HA 0.314 4.793 4.480 -0.002 0.000 0.346 34 M C -0.933 175.450 176.300 0.140 0.000 1.112 34 M CA -0.168 55.222 55.300 0.150 0.000 1.021 34 M CB 0.004 32.675 32.600 0.119 0.000 1.530 34 M HN 0.513 nan 8.290 nan 0.000 0.437 35 N N 3.448 122.177 118.700 0.048 0.000 2.515 35 N HA 0.331 5.070 4.740 -0.002 0.000 0.279 35 N C -1.568 173.821 175.510 -0.202 0.000 1.164 35 N CA 0.025 53.121 53.050 0.077 0.000 0.982 35 N CB 0.893 39.481 38.487 0.169 0.000 1.170 35 N HN 0.579 nan 8.380 nan 0.000 0.474 36 W N 0.971 122.166 121.300 -0.175 0.000 2.702 36 W HA 0.486 5.146 4.660 -0.001 0.000 0.331 36 W C -0.093 176.297 176.519 -0.214 0.000 1.049 36 W CA -0.602 56.637 57.345 -0.176 0.000 1.230 36 W CB 1.084 30.434 29.460 -0.183 0.000 1.408 36 W HN 0.075 nan 8.180 nan 0.000 0.492 37 M N 2.491 122.166 119.600 0.125 0.000 2.602 37 M HA 0.458 4.937 4.480 -0.002 0.000 0.312 37 M C -0.664 175.785 176.300 0.248 0.000 1.181 37 M CA -1.195 54.194 55.300 0.148 0.000 0.910 37 M CB 2.071 34.759 32.600 0.146 0.000 1.723 37 M HN 0.438 nan 8.290 nan 0.000 0.459 38 K N 1.597 122.097 120.400 0.167 0.000 2.345 38 K HA 0.478 4.797 4.320 -0.002 0.000 0.255 38 K C -1.379 175.268 176.600 0.079 0.000 0.934 38 K CA -0.362 55.946 56.287 0.036 0.000 0.801 38 K CB 2.409 34.927 32.500 0.031 0.000 1.137 38 K HN 0.773 nan 8.250 nan 0.000 0.424 39 Q N 2.338 122.130 119.800 -0.012 0.000 2.330 39 Q HA 0.335 4.674 4.340 -0.002 0.000 0.269 39 Q C -1.457 174.473 176.000 -0.117 0.000 1.022 39 Q CA -0.616 55.199 55.803 0.021 0.000 0.796 39 Q CB 1.969 30.820 28.738 0.189 0.000 1.271 39 Q HN 0.599 nan 8.270 nan 0.000 0.450 40 S N 3.305 118.904 115.700 -0.169 0.000 2.451 40 S HA 0.218 4.687 4.470 -0.002 0.000 0.301 40 S C -0.772 173.512 174.600 -0.525 0.000 1.116 40 S CA -0.399 57.674 58.200 -0.211 0.000 1.093 40 S CB 0.604 63.754 63.200 -0.084 0.000 1.017 40 S HN 0.959 nan 8.310 nan 0.000 0.482 41 H N 0.890 119.984 119.070 0.040 0.000 2.655 41 H HA -0.238 4.317 4.556 -0.002 0.000 0.313 41 H C 0.730 176.087 175.328 0.050 0.000 1.141 41 H CA 0.626 56.703 56.048 0.048 0.000 1.138 41 H CB -2.194 27.600 29.762 0.054 0.000 1.446 41 H HN 1.301 nan 8.280 nan 0.000 0.415 42 G N 0.109 108.901 108.800 -0.014 0.000 2.233 42 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.270 42 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.270 42 G C 0.566 175.464 174.900 -0.004 0.000 1.011 42 G CA 1.548 46.659 45.100 0.018 0.000 0.762 42 G HN 0.812 nan 8.290 nan 0.000 0.511 43 K N -1.048 119.272 120.400 -0.134 0.000 2.737 43 K HA 0.211 4.530 4.320 -0.002 0.000 0.222 43 K C 1.212 177.747 176.600 -0.109 0.000 1.609 43 K CA -0.267 55.974 56.287 -0.076 0.000 0.976 43 K CB 0.348 32.887 32.500 0.065 0.000 1.947 43 K HN 0.178 nan 8.250 nan 0.000 0.433 44 R N 2.380 122.743 120.500 -0.229 0.000 2.489 44 R HA 0.168 4.507 4.340 -0.002 0.000 0.287 44 R C -1.088 175.205 176.300 -0.012 0.000 1.053 44 R CA 0.065 56.121 56.100 -0.073 0.000 1.036 44 R CB 0.168 30.447 30.300 -0.035 0.000 0.966 44 R HN 0.216 nan 8.270 nan 0.000 0.432 45 L N 4.250 125.515 121.223 0.069 0.000 2.329 45 L HA 0.432 4.771 4.340 -0.002 0.000 0.279 45 L C -0.386 176.598 176.870 0.189 0.000 1.014 45 L CA -0.508 54.419 54.840 0.144 0.000 0.814 45 L CB 2.030 44.191 42.059 0.169 0.000 1.257 45 L HN 0.703 nan 8.230 nan 0.000 0.424 46 E N 1.766 122.103 120.200 0.228 0.000 2.293 46 E HA 0.185 4.534 4.350 -0.002 0.000 0.270 46 E C -1.781 174.987 176.600 0.281 0.000 0.879 46 E CA -0.762 55.805 56.400 0.279 0.000 0.756 46 E CB 2.585 32.491 29.700 0.343 0.000 1.208 46 E HN 0.423 nan 8.360 nan 0.000 0.428 47 W N 4.524 125.895 121.300 0.117 0.000 2.322 47 W HA 0.333 4.992 4.660 -0.002 0.000 0.307 47 W C -0.254 176.281 176.519 0.028 0.000 1.220 47 W CA -0.204 57.175 57.345 0.056 0.000 1.210 47 W CB 0.409 29.895 29.460 0.044 0.000 1.223 47 W HN 0.634 nan 8.180 nan 0.000 0.511 48 I N 4.550 124.681 120.570 -0.732 0.000 2.364 48 I HA 0.257 4.426 4.170 -0.002 0.000 0.241 48 I C 1.163 176.627 176.117 -1.089 0.000 1.082 48 I CA 0.872 61.646 61.300 -0.877 0.000 1.401 48 I CB -0.436 37.099 38.000 -0.776 0.000 1.126 48 I HN 0.513 nan 8.210 nan 0.000 0.429 49 A N -0.534 121.467 122.820 -1.365 0.000 2.566 49 A HA 0.666 4.985 4.320 -0.002 0.000 0.290 49 A C -1.731 175.524 177.584 -0.549 0.000 1.071 49 A CA -0.395 50.997 52.037 -1.075 0.000 0.658 49 A CB 1.379 19.939 19.000 -0.733 0.000 1.285 49 A HN -0.134 nan 8.150 nan 0.000 0.427 50 V N 1.351 121.168 119.914 -0.161 0.000 2.789 50 V HA 0.777 4.896 4.120 -0.002 0.000 0.311 50 V C -0.488 175.593 176.094 -0.022 0.000 1.073 50 V CA -0.122 62.240 62.300 0.103 0.000 0.921 50 V CB 1.622 33.633 31.823 0.312 0.000 1.009 50 V HN 1.149 nan 8.190 nan 0.000 0.426 51 I N 5.227 125.853 120.570 0.093 0.000 4.520 51 I HA 0.648 4.817 4.170 -0.002 0.000 0.203 51 I C -2.115 174.141 176.117 0.232 0.000 1.086 51 I CA -1.730 59.627 61.300 0.095 0.000 1.569 51 I CB 2.732 40.795 38.000 0.105 0.000 1.336 51 I HN 0.603 nan 8.210 nan 0.000 0.429 52 P HA 0.098 nan 4.420 nan 0.000 0.518 52 P C 0.278 177.670 177.300 0.153 0.000 1.141 52 P CA -0.061 63.077 63.100 0.062 0.000 2.301 52 P CB 0.517 32.011 31.700 -0.344 0.000 1.242 53 Y N 3.235 123.586 120.300 0.085 0.000 2.145 53 Y HA -0.173 4.376 4.550 -0.002 0.000 0.286 53 Y C 1.263 177.231 175.900 0.114 0.000 1.145 53 Y CA 2.503 60.662 58.100 0.097 0.000 1.148 53 Y CB -0.513 38.013 38.460 0.108 0.000 0.981 53 Y HN -0.064 nan 8.280 nan 0.000 0.507 54 N N -1.770 116.956 118.700 0.043 0.000 2.171 54 N HA 0.198 4.937 4.740 -0.002 0.000 0.212 54 N C 1.284 176.847 175.510 0.089 0.000 1.184 54 N CA 0.661 53.683 53.050 -0.046 0.000 0.888 54 N CB 0.224 38.721 38.487 0.018 0.000 1.038 54 N HN 0.365 nan 8.380 nan 0.000 0.517 55 G N 0.156 109.044 108.800 0.146 0.000 2.162 55 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 55 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 55 G C -0.336 174.662 174.900 0.164 0.000 0.976 55 G CA 0.243 45.430 45.100 0.145 0.000 0.655 55 G HN 0.499 nan 8.290 nan 0.000 0.533 56 F N 3.295 123.283 119.950 0.064 0.000 2.467 56 F HA 0.541 5.068 4.527 -0.001 0.000 0.362 56 F C 0.982 176.793 175.800 0.018 0.000 1.090 56 F CA 0.431 58.459 58.000 0.047 0.000 1.202 56 F CB 0.868 39.896 39.000 0.047 0.000 1.113 56 F HN 0.265 nan 8.300 nan 0.000 0.541 57 T N 2.077 116.217 114.554 -0.690 0.000 2.855 57 T HA 0.606 4.955 4.350 -0.002 0.000 0.281 57 T C -0.447 173.769 174.700 -0.806 0.000 1.007 57 T CA -0.790 60.945 62.100 -0.607 0.000 1.009 57 T CB 1.539 70.085 68.868 -0.536 0.000 0.983 57 T HN 0.555 nan 8.240 nan 0.000 0.455 58 T N 2.803 117.057 114.554 -0.499 0.000 2.792 58 T HA 0.511 4.860 4.350 -0.002 0.000 0.280 58 T C -1.190 173.320 174.700 -0.317 0.000 0.990 58 T CA -0.402 61.550 62.100 -0.247 0.000 0.960 58 T CB 0.418 69.323 68.868 0.062 0.000 0.939 58 T HN 0.575 nan 8.240 nan 0.000 0.439 59 Y N 1.887 122.167 120.300 -0.033 0.000 2.419 59 Y HA 0.433 4.982 4.550 -0.001 0.000 0.328 59 Y C 0.824 176.736 175.900 0.021 0.000 1.162 59 Y CA -1.107 56.937 58.100 -0.095 0.000 1.174 59 Y CB 0.972 39.388 38.460 -0.075 0.000 1.228 59 Y HN 0.470 nan 8.280 nan 0.000 0.473 60 N N 1.946 120.702 118.700 0.094 0.000 2.442 60 N HA -0.030 4.709 4.740 -0.002 0.000 0.265 60 N C 0.790 176.453 175.510 0.255 0.000 1.138 60 N CA 0.183 53.402 53.050 0.282 0.000 0.956 60 N CB 1.274 39.950 38.487 0.315 0.000 1.067 60 N HN 0.734 nan 8.380 nan 0.000 0.474 61 Q N 3.310 123.229 119.800 0.198 0.000 2.217 61 Q HA -0.168 4.171 4.340 -0.002 0.000 0.209 61 Q C 1.272 177.296 176.000 0.040 0.000 0.988 61 Q CA 1.726 57.593 55.803 0.107 0.000 0.878 61 Q CB 0.086 28.873 28.738 0.082 0.000 0.909 61 Q HN 0.605 nan 8.270 nan 0.000 0.424 62 K N -1.329 119.086 120.400 0.024 0.000 2.211 62 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 62 K C 0.584 176.962 176.600 -0.369 0.000 1.047 62 K CA 1.080 57.251 56.287 -0.193 0.000 0.935 62 K CB 0.055 32.381 32.500 -0.291 0.000 0.728 62 K HN 0.261 nan 8.250 nan 0.000 0.452 63 F N 0.261 120.214 119.950 0.005 0.000 2.682 63 F HA 0.181 4.708 4.527 -0.001 0.000 0.308 63 F C 0.397 176.137 175.800 -0.099 0.000 1.093 63 F CA -0.439 57.544 58.000 -0.028 0.000 1.244 63 F CB 0.483 39.475 39.000 -0.014 0.000 1.052 63 F HN -0.287 nan 8.300 nan 0.000 0.573 64 K N 0.750 121.157 120.400 0.012 0.000 2.402 64 K HA 0.365 4.684 4.320 -0.002 0.000 0.285 64 K C 1.171 177.651 176.600 -0.200 0.000 1.054 64 K CA 1.072 57.245 56.287 -0.190 0.000 1.001 64 K CB 0.075 32.505 32.500 -0.116 0.000 0.946 64 K HN 0.393 nan 8.250 nan 0.000 0.473 65 G N 3.793 112.418 108.800 -0.292 0.000 2.232 65 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.226 65 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.226 65 G C 0.857 175.674 174.900 -0.138 0.000 0.996 65 G CA 0.482 45.466 45.100 -0.193 0.000 0.626 65 G HN 0.642 nan 8.290 nan 0.000 0.509 66 K N 0.934 121.276 120.400 -0.098 0.000 2.214 66 K HA 0.699 5.018 4.320 -0.002 0.000 0.201 66 K C 1.183 177.758 176.600 -0.042 0.000 1.049 66 K CA 1.603 57.873 56.287 -0.028 0.000 0.978 66 K CB 0.103 32.640 32.500 0.063 0.000 0.842 66 K HN 1.000 nan 8.250 nan 0.000 0.474 67 A N 0.227 123.015 122.820 -0.053 0.000 2.337 67 A HA 0.622 4.941 4.320 -0.002 0.000 0.329 67 A C -1.090 176.437 177.584 -0.095 0.000 1.146 67 A CA -0.628 51.360 52.037 -0.081 0.000 0.800 67 A CB 1.418 20.391 19.000 -0.045 0.000 1.220 67 A HN 0.191 nan 8.150 nan 0.000 0.472 68 T N 3.096 117.601 114.554 -0.081 0.000 2.840 68 T HA 0.498 4.847 4.350 -0.002 0.000 0.287 68 T C -0.501 174.184 174.700 -0.025 0.000 0.991 68 T CA -0.259 61.842 62.100 0.001 0.000 0.964 68 T CB 0.682 69.511 68.868 -0.065 0.000 0.954 68 T HN 0.474 nan 8.240 nan 0.000 0.438 69 L N 4.098 125.356 121.223 0.059 0.000 2.289 69 L HA 0.679 5.018 4.340 -0.002 0.000 0.285 69 L C 0.733 177.623 176.870 0.033 0.000 1.049 69 L CA -0.584 54.218 54.840 -0.063 0.000 0.804 69 L CB 1.364 43.348 42.059 -0.125 0.000 1.195 69 L HN 0.811 nan 8.230 nan 0.000 0.428 70 T N -0.020 114.591 114.554 0.095 0.000 2.838 70 T HA 0.779 5.128 4.350 -0.002 0.000 0.292 70 T C -0.482 174.399 174.700 0.302 0.000 1.113 70 T CA -0.760 61.438 62.100 0.164 0.000 1.008 70 T CB 2.135 71.072 68.868 0.114 0.000 1.259 70 T HN 0.406 nan 8.240 nan 0.000 0.520 71 V N -1.860 118.237 119.914 0.306 0.000 3.078 71 V HA 0.851 4.970 4.120 -0.002 0.000 0.311 71 V C -1.782 174.525 176.094 0.355 0.000 1.138 71 V CA -0.916 61.626 62.300 0.402 0.000 1.007 71 V CB 2.047 34.134 31.823 0.440 0.000 1.045 71 V HN 1.049 nan 8.190 nan 0.000 0.432 72 D N 1.438 122.041 120.400 0.339 0.000 2.462 72 D HA 0.425 5.064 4.640 -0.002 0.000 0.245 72 D C 0.610 176.968 176.300 0.096 0.000 1.122 72 D CA -0.443 53.681 54.000 0.208 0.000 0.864 72 D CB 2.060 43.001 40.800 0.235 0.000 1.098 72 D HN 0.654 nan 8.370 nan 0.000 0.541 73 K N 1.312 121.800 120.400 0.147 0.000 2.057 73 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 73 K C 1.779 178.370 176.600 -0.014 0.000 1.050 73 K CA 0.818 57.196 56.287 0.152 0.000 0.935 73 K CB -0.025 32.584 32.500 0.182 0.000 0.715 73 K HN 0.310 nan 8.250 nan 0.000 0.439 74 S N 1.163 116.859 115.700 -0.006 0.000 2.380 74 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 74 S C 1.806 176.348 174.600 -0.096 0.000 1.043 74 S CA 2.175 60.354 58.200 -0.036 0.000 1.038 74 S CB -0.172 63.022 63.200 -0.010 0.000 0.872 74 S HN 0.437 nan 8.310 nan 0.000 0.456 75 S N -0.150 115.468 115.700 -0.135 0.000 2.554 75 S HA 0.303 4.772 4.470 -0.002 0.000 0.226 75 S C 0.361 174.745 174.600 -0.360 0.000 0.980 75 S CA 0.105 58.199 58.200 -0.177 0.000 0.939 75 S CB -0.217 62.931 63.200 -0.086 0.000 0.832 75 S HN 0.506 nan 8.310 nan 0.000 0.486 76 N N 1.370 119.702 118.700 -0.613 0.000 2.721 76 N HA -0.119 4.620 4.740 -0.002 0.000 0.249 76 N C -1.034 173.684 175.510 -1.320 0.000 1.072 76 N CA 1.418 53.662 53.050 -1.343 0.000 0.710 76 N CB -1.955 36.044 38.487 -0.812 0.000 0.993 76 N HN 0.587 nan 8.380 nan 0.000 0.547 77 T N -0.383 113.673 114.554 -0.831 0.000 2.807 77 T HA 0.750 5.099 4.350 -0.002 0.000 0.279 77 T C 0.239 174.815 174.700 -0.206 0.000 0.993 77 T CA -0.304 61.521 62.100 -0.457 0.000 0.970 77 T CB 2.067 70.695 68.868 -0.400 0.000 0.950 77 T HN 0.323 nan 8.240 nan 0.000 0.441 78 A N 2.995 125.787 122.820 -0.046 0.000 2.312 78 A HA 0.817 5.136 4.320 -0.002 0.000 0.326 78 A C -1.392 176.147 177.584 -0.074 0.000 1.172 78 A CA -0.570 51.583 52.037 0.194 0.000 0.821 78 A CB 0.456 19.726 19.000 0.449 0.000 1.166 78 A HN 0.817 nan 8.150 nan 0.000 0.493 79 Y N 0.105 120.561 120.300 0.260 0.000 2.536 79 Y HA 0.670 5.219 4.550 -0.002 0.000 0.347 79 Y C 0.003 175.702 175.900 -0.336 0.000 1.000 79 Y CA -0.665 57.451 58.100 0.026 0.000 1.051 79 Y CB 2.388 40.839 38.460 -0.015 0.000 1.259 79 Y HN 0.715 nan 8.280 nan 0.000 0.468 80 M N 2.881 122.187 119.600 -0.490 0.000 2.263 80 M HA 0.381 4.860 4.480 -0.002 0.000 0.295 80 M C -2.025 174.025 176.300 -0.415 0.000 1.028 80 M CA -0.414 54.430 55.300 -0.760 0.000 0.921 80 M CB 1.493 33.143 32.600 -1.584 0.000 1.601 80 M HN 0.731 nan 8.290 nan 0.000 0.440 81 D N 4.248 124.471 120.400 -0.294 0.000 2.326 81 D HA 0.783 5.422 4.640 -0.002 0.000 0.251 81 D C -1.572 174.595 176.300 -0.222 0.000 1.023 81 D CA -0.133 53.739 54.000 -0.212 0.000 0.966 81 D CB 1.781 42.493 40.800 -0.146 0.000 1.156 81 D HN 0.717 nan 8.370 nan 0.000 0.494 82 L N 0.736 121.966 121.223 0.012 0.000 2.643 82 L HA 0.264 4.603 4.340 -0.002 0.000 0.257 82 L C -0.440 176.457 176.870 0.045 0.000 0.922 82 L CA -0.626 54.234 54.840 0.033 0.000 0.909 82 L CB 2.224 44.303 42.059 0.034 0.000 1.424 82 L HN 0.487 nan 8.230 nan 0.000 0.422 83 T N -3.251 111.340 114.554 0.062 0.000 2.887 83 T HA 0.296 4.645 4.350 -0.002 0.000 0.292 83 T C 0.933 175.684 174.700 0.085 0.000 1.087 83 T CA -0.007 62.130 62.100 0.063 0.000 1.009 83 T CB 1.701 70.599 68.868 0.050 0.000 1.203 83 T HN 0.622 nan 8.240 nan 0.000 0.518 84 S N -0.007 115.743 115.700 0.083 0.000 2.440 84 S HA -0.170 4.299 4.470 -0.002 0.000 0.240 84 S C 1.389 176.054 174.600 0.109 0.000 1.014 84 S CA 1.054 59.313 58.200 0.099 0.000 0.980 84 S CB -0.751 62.502 63.200 0.088 0.000 0.775 84 S HN 0.708 nan 8.310 nan 0.000 0.499 85 E N 1.700 121.960 120.200 0.099 0.000 2.204 85 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 85 E C 1.034 177.725 176.600 0.152 0.000 0.990 85 E CA 1.026 57.492 56.400 0.110 0.000 0.821 85 E CB -0.398 29.354 29.700 0.085 0.000 0.750 85 E HN 0.706 nan 8.360 nan 0.000 0.477 86 D N 0.605 121.107 120.400 0.169 0.000 2.355 86 D HA 0.002 4.641 4.640 -0.002 0.000 0.218 86 D C 0.091 176.552 176.300 0.268 0.000 1.004 86 D CA 0.182 54.335 54.000 0.256 0.000 0.880 86 D CB 0.074 41.008 40.800 0.224 0.000 0.911 86 D HN -0.129 nan 8.370 nan 0.000 0.528 87 S N 0.790 116.596 115.700 0.178 0.000 2.509 87 S HA 0.405 4.874 4.470 -0.002 0.000 0.287 87 S C 0.329 174.969 174.600 0.067 0.000 1.248 87 S CA -0.200 58.085 58.200 0.141 0.000 1.089 87 S CB 0.646 63.923 63.200 0.129 0.000 0.900 87 S HN 0.362 nan 8.310 nan 0.000 0.496 88 A N 3.311 126.117 122.820 -0.023 0.000 2.515 88 A HA 0.599 4.918 4.320 -0.002 0.000 0.292 88 A C -1.193 176.181 177.584 -0.350 0.000 1.065 88 A CA -0.755 51.135 52.037 -0.245 0.000 0.641 88 A CB 0.626 19.344 19.000 -0.469 0.000 1.306 88 A HN 0.492 nan 8.150 nan 0.000 0.441 89 V N 0.991 120.676 119.914 -0.381 0.000 2.432 89 V HA 0.422 4.541 4.120 -0.002 0.000 0.275 89 V C -1.176 174.556 176.094 -0.604 0.000 1.043 89 V CA 0.099 62.159 62.300 -0.399 0.000 0.925 89 V CB 0.495 32.111 31.823 -0.346 0.000 0.985 89 V HN 0.630 nan 8.190 nan 0.000 0.466 90 Y N 4.425 124.610 120.300 -0.191 0.000 2.334 90 Y HA 0.555 5.103 4.550 -0.002 0.000 0.336 90 Y C -0.373 175.479 175.900 -0.079 0.000 0.960 90 Y CA -0.679 57.393 58.100 -0.048 0.000 1.164 90 Y CB 1.076 39.594 38.460 0.098 0.000 1.155 90 Y HN 0.525 nan 8.280 nan 0.000 0.478 91 Y N 2.111 122.561 120.300 0.251 0.000 2.330 91 Y HA 0.433 4.982 4.550 -0.002 0.000 0.336 91 Y C 0.394 176.125 175.900 -0.281 0.000 1.036 91 Y CA -1.485 56.648 58.100 0.055 0.000 1.125 91 Y CB 1.001 39.533 38.460 0.120 0.000 1.194 91 Y HN 0.698 nan 8.280 nan 0.000 0.469 92 c N 1.799 120.126 118.600 -0.454 0.000 2.452 92 c HA 0.834 5.403 4.570 -0.002 0.000 0.379 92 c C -0.121 173.639 174.090 -0.551 0.000 1.275 92 c CA -0.973 54.746 56.329 -1.017 0.000 2.056 92 c CB -0.265 41.467 42.510 -1.297 0.000 2.506 92 c HN 0.611 nan 8.230 nan 0.000 0.560 93 V N 5.728 125.296 119.914 -0.576 0.000 2.454 93 V HA 0.364 4.483 4.120 -0.002 0.000 0.267 93 V C -2.158 173.807 176.094 -0.216 0.000 0.993 93 V CA -0.825 61.169 62.300 -0.510 0.000 0.836 93 V CB 1.282 32.528 31.823 -0.962 0.000 1.055 93 V HN 0.842 nan 8.190 nan 0.000 0.452 94 P HA 0.171 nan 4.420 nan 0.000 0.276 94 P C -1.358 176.061 177.300 0.198 0.000 1.230 94 P CA -0.115 63.056 63.100 0.117 0.000 0.776 94 P CB 0.974 32.757 31.700 0.139 0.000 0.888 95 Y N 2.650 122.989 120.300 0.065 0.000 2.326 95 Y HA 0.316 4.865 4.550 -0.002 0.000 0.331 95 Y C -0.603 175.165 175.900 -0.220 0.000 0.962 95 Y CA -1.254 56.828 58.100 -0.032 0.000 1.167 95 Y CB 0.993 39.498 38.460 0.074 0.000 1.148 95 Y HN 0.226 nan 8.280 nan 0.000 0.463 96 D N 5.362 125.037 120.400 -1.208 0.000 2.393 96 D HA 0.014 4.653 4.640 -0.002 0.000 0.232 96 D C 0.424 175.895 176.300 -1.381 0.000 1.192 96 D CA -0.208 52.828 54.000 -1.607 0.000 0.882 96 D CB 0.209 39.915 40.800 -1.823 0.000 1.038 96 D HN 0.625 nan 8.370 nan 0.000 0.499 97 Y N 3.375 123.035 120.300 -1.066 0.000 2.263 97 Y HA 0.087 4.636 4.550 -0.002 0.000 0.292 97 Y C 2.156 177.837 175.900 -0.366 0.000 1.130 97 Y CA 0.652 58.352 58.100 -0.666 0.000 1.179 97 Y CB -1.084 37.271 38.460 -0.174 0.000 0.998 97 Y HN 0.313 nan 8.280 nan 0.000 0.532 98 A N 1.306 123.736 122.820 -0.650 0.000 1.873 98 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 98 A C 2.414 179.846 177.584 -0.254 0.000 1.193 98 A CA 2.821 54.643 52.037 -0.358 0.000 0.629 98 A CB -1.366 17.392 19.000 -0.402 0.000 0.826 98 A HN 0.646 nan 8.150 nan 0.000 0.447 99 A N -1.931 120.691 122.820 -0.330 0.000 1.972 99 A HA 0.559 4.878 4.320 -0.002 0.000 0.219 99 A C 0.909 178.377 177.584 -0.194 0.000 1.467 99 A CA 0.946 52.850 52.037 -0.223 0.000 0.631 99 A CB 0.223 19.098 19.000 -0.209 0.000 1.143 99 A HN 0.485 nan 8.150 nan 0.000 0.502 100 R N -3.211 117.117 120.500 -0.286 0.000 4.562 100 R HA 0.368 4.707 4.340 -0.002 0.000 0.256 100 R C -2.091 174.063 176.300 -0.244 0.000 0.950 100 R CA -0.228 55.711 56.100 -0.268 0.000 1.135 100 R CB 0.717 30.851 30.300 -0.278 0.000 1.264 100 R HN 0.488 nan 8.270 nan 0.000 0.624 101 V N 2.604 122.333 119.914 -0.309 0.000 2.876 101 V HA 0.772 4.891 4.120 -0.002 0.000 0.312 101 V C -1.734 174.124 176.094 -0.392 0.000 1.085 101 V CA -0.544 61.678 62.300 -0.129 0.000 0.945 101 V CB 2.068 33.949 31.823 0.097 0.000 1.017 101 V HN 0.648 nan 8.190 nan 0.000 0.428 102 Y N 3.209 123.547 120.300 0.063 0.000 2.477 102 Y HA 0.637 5.186 4.550 -0.002 0.000 0.347 102 Y C -0.999 174.947 175.900 0.077 0.000 0.981 102 Y CA -0.721 57.439 58.100 0.100 0.000 1.033 102 Y CB 1.860 40.338 38.460 0.030 0.000 1.245 102 Y HN 0.616 nan 8.280 nan 0.000 0.455 103 W N 1.251 122.569 121.300 0.029 0.000 2.573 103 W HA 0.678 5.337 4.660 -0.002 0.000 0.326 103 W C 0.496 176.974 176.519 -0.069 0.000 1.049 103 W CA -1.016 56.294 57.345 -0.058 0.000 1.220 103 W CB 1.624 30.972 29.460 -0.187 0.000 1.373 103 W HN 0.721 nan 8.180 nan 0.000 0.507 104 G N 1.079 109.972 108.800 0.154 0.000 2.683 104 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.260 104 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.260 104 G C 0.429 175.428 174.900 0.166 0.000 1.238 104 G CA -0.363 44.783 45.100 0.077 0.000 0.934 104 G HN 0.696 nan 8.290 nan 0.000 0.534 105 H N 0.247 119.469 119.070 0.252 0.000 2.547 105 H HA 0.177 4.732 4.556 -0.002 0.000 0.266 105 H C 1.788 177.258 175.328 0.238 0.000 0.988 105 H CA 0.754 56.956 56.048 0.256 0.000 1.147 105 H CB -0.192 29.654 29.762 0.140 0.000 1.365 105 H HN 0.958 nan 8.280 nan 0.000 0.589 106 G N 0.474 109.424 108.800 0.249 0.000 2.781 106 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.683 106 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.683 106 G C -0.608 174.290 174.900 -0.003 0.000 1.390 106 G CA -0.244 44.799 45.100 -0.096 0.000 0.850 106 G HN 0.270 nan 8.290 nan 0.000 0.557 107 T N 0.821 115.371 114.554 -0.007 0.000 2.840 107 T HA 0.506 4.855 4.350 -0.002 0.000 0.287 107 T C -0.155 174.576 174.700 0.052 0.000 0.991 107 T CA -0.363 61.777 62.100 0.067 0.000 0.964 107 T CB 1.544 70.501 68.868 0.148 0.000 0.954 107 T HN 1.109 nan 8.240 nan 0.000 0.438 108 L N 5.763 126.998 121.223 0.020 0.000 2.278 108 L HA 0.607 4.946 4.340 -0.002 0.000 0.287 108 L C -0.824 176.076 176.870 0.050 0.000 1.072 108 L CA -0.070 54.773 54.840 0.005 0.000 0.819 108 L CB 0.403 42.447 42.059 -0.025 0.000 1.176 108 L HN 0.411 nan 8.230 nan 0.000 0.435 109 V N 4.153 124.127 119.914 0.101 0.000 2.417 109 V HA 0.521 4.640 4.120 -0.002 0.000 0.291 109 V C 0.012 176.164 176.094 0.097 0.000 1.024 109 V CA -0.498 61.879 62.300 0.129 0.000 0.861 109 V CB 1.688 33.663 31.823 0.253 0.000 0.985 109 V HN 0.835 nan 8.190 nan 0.000 0.436 110 T N 4.083 118.676 114.554 0.065 0.000 2.809 110 T HA 0.493 4.842 4.350 -0.002 0.000 0.296 110 T C -0.322 174.444 174.700 0.111 0.000 1.015 110 T CA -0.431 61.714 62.100 0.075 0.000 0.954 110 T CB 1.348 70.212 68.868 -0.007 0.000 0.950 110 T HN 0.314 nan 8.240 nan 0.000 0.450 111 V N 3.298 123.294 119.914 0.136 0.000 2.364 111 V HA 0.765 4.884 4.120 -0.002 0.000 0.272 111 V C 0.260 176.449 176.094 0.158 0.000 1.036 111 V CA -0.215 62.163 62.300 0.130 0.000 0.880 111 V CB 1.012 32.903 31.823 0.113 0.000 0.991 111 V HN 0.979 nan 8.190 nan 0.000 0.460 112 S N 2.606 118.406 115.700 0.166 0.000 2.578 112 S HA 0.347 4.816 4.470 -0.002 0.000 0.272 112 S C 0.599 175.283 174.600 0.140 0.000 1.145 112 S CA 0.171 58.479 58.200 0.180 0.000 0.835 112 S CB 2.034 65.438 63.200 0.340 0.000 1.104 112 S HN 0.942 nan 8.310 nan 0.000 0.458 113 T N 0.539 115.143 114.554 0.083 0.000 3.081 113 T HA 0.513 4.862 4.350 -0.002 0.000 0.250 113 T C 0.880 175.602 174.700 0.037 0.000 1.100 113 T CA 0.532 62.666 62.100 0.056 0.000 1.038 113 T CB -0.204 68.678 68.868 0.023 0.000 0.962 113 T HN 1.045 nan 8.240 nan 0.000 0.516 114 A N 1.761 124.579 122.820 -0.003 0.000 2.520 114 A HA 0.386 4.705 4.320 -0.002 0.000 0.235 114 A C 0.274 177.897 177.584 0.064 0.000 1.065 114 A CA -0.173 51.781 52.037 -0.137 0.000 0.764 114 A CB 0.107 18.697 19.000 -0.684 0.000 1.002 114 A HN 0.571 nan 8.150 nan 0.000 0.502 115 K N 0.731 121.154 120.400 0.039 0.000 2.098 115 K HA 0.379 4.698 4.320 -0.002 0.000 0.261 115 K C -0.190 176.569 176.600 0.264 0.000 0.987 115 K CA -0.308 56.060 56.287 0.136 0.000 0.916 115 K CB 1.054 33.597 32.500 0.073 0.000 1.039 115 K HN 0.674 nan 8.250 nan 0.000 0.455 116 T N 2.323 117.040 114.554 0.272 0.000 2.853 116 T HA 0.072 4.421 4.350 -0.002 0.000 0.298 116 T C -0.269 174.592 174.700 0.268 0.000 0.978 116 T CA 0.187 62.476 62.100 0.316 0.000 1.152 116 T CB 0.200 69.190 68.868 0.203 0.000 0.914 116 T HN 0.446 nan 8.240 nan 0.000 0.539 117 T N 2.765 117.516 114.554 0.327 0.000 2.841 117 T HA 0.621 4.971 4.350 -0.002 0.000 0.285 117 T C 0.065 174.897 174.700 0.221 0.000 0.991 117 T CA -0.756 61.478 62.100 0.225 0.000 0.966 117 T CB 1.541 70.515 68.868 0.176 0.000 0.962 117 T HN 0.707 nan 8.240 nan 0.000 0.438 118 A N 5.011 127.929 122.820 0.163 0.000 2.388 118 A HA 0.674 4.993 4.320 -0.002 0.000 0.257 118 A C -2.191 175.418 177.584 0.042 0.000 1.095 118 A CA -1.362 50.750 52.037 0.124 0.000 0.791 118 A CB -0.216 18.846 19.000 0.102 0.000 1.029 118 A HN 0.546 nan 8.150 nan 0.000 0.489 119 P HA 0.252 nan 4.420 nan 0.000 0.277 119 P C -0.517 176.724 177.300 -0.098 0.000 1.240 119 P CA -0.247 62.831 63.100 -0.037 0.000 0.798 119 P CB 1.010 32.608 31.700 -0.168 0.000 0.979 120 S N 0.408 116.027 115.700 -0.135 0.000 2.562 120 S HA 0.401 4.870 4.470 -0.002 0.000 0.275 120 S C 0.035 174.301 174.600 -0.557 0.000 1.281 120 S CA -0.572 57.415 58.200 -0.355 0.000 1.045 120 S CB 0.647 63.614 63.200 -0.390 0.000 0.962 120 S HN 0.225 nan 8.310 nan 0.000 0.503 121 V N 3.638 123.185 119.914 -0.611 0.000 2.487 121 V HA 0.457 4.576 4.120 -0.002 0.000 0.298 121 V C -1.502 174.292 176.094 -0.501 0.000 1.028 121 V CA -0.726 61.296 62.300 -0.464 0.000 0.860 121 V CB 0.829 32.503 31.823 -0.249 0.000 0.991 121 V HN 0.804 nan 8.190 nan 0.000 0.427 122 Y N 5.471 125.771 120.300 0.001 0.000 2.350 122 Y HA 0.565 5.114 4.550 -0.002 0.000 0.338 122 Y C -2.311 173.603 175.900 0.023 0.000 0.961 122 Y CA -3.171 54.939 58.100 0.017 0.000 1.100 122 Y CB 2.087 40.562 38.460 0.026 0.000 1.179 122 Y HN 0.424 nan 8.280 nan 0.000 0.454 123 P HA 0.255 nan 4.420 nan 0.000 0.275 123 P C -0.941 176.448 177.300 0.148 0.000 1.227 123 P CA -0.155 63.034 63.100 0.148 0.000 0.781 123 P CB 1.435 33.219 31.700 0.139 0.000 0.906 124 L N 2.257 123.562 121.223 0.137 0.000 2.318 124 L HA 0.584 4.923 4.340 -0.002 0.000 0.277 124 L C 0.567 177.455 176.870 0.029 0.000 1.008 124 L CA -0.806 54.088 54.840 0.091 0.000 0.846 124 L CB 1.387 43.503 42.059 0.095 0.000 1.220 124 L HN 0.351 nan 8.230 nan 0.000 0.423 125 A N 4.738 127.577 122.820 0.031 0.000 2.293 125 A HA 0.853 5.172 4.320 -0.002 0.000 0.302 125 A C -2.341 175.237 177.584 -0.011 0.000 1.119 125 A CA -1.409 50.620 52.037 -0.013 0.000 0.823 125 A CB 0.304 19.389 19.000 0.141 0.000 1.097 125 A HN 0.415 nan 8.150 nan 0.000 0.491 126 P HA 0.225 nan 4.420 nan 0.000 0.271 126 P C -0.136 177.196 177.300 0.053 0.000 1.238 126 P CA -0.299 62.801 63.100 0.001 0.000 0.794 126 P CB 0.158 31.869 31.700 0.020 0.000 0.959 127 V N -1.267 118.672 119.914 0.042 0.000 2.673 127 V HA -0.057 4.062 4.120 -0.002 0.000 0.303 127 V C 1.498 177.630 176.094 0.063 0.000 1.046 127 V CA -0.433 61.894 62.300 0.045 0.000 1.126 127 V CB -0.806 31.035 31.823 0.030 0.000 0.934 127 V HN 0.754 nan 8.190 nan 0.000 0.487 128 C N 3.832 123.167 119.300 0.059 0.000 2.388 128 C HA -0.165 4.294 4.460 -0.002 0.000 0.269 128 C C 2.008 177.030 174.990 0.052 0.000 1.115 128 C CA 1.782 60.834 59.018 0.057 0.000 1.856 128 C CB -1.710 26.054 27.740 0.040 0.000 2.188 128 C HN 1.338 nan 8.230 nan 0.000 0.456 129 G N -1.102 107.724 108.800 0.044 0.000 2.699 129 G HA2 0.445 4.404 3.960 -0.002 0.000 0.246 129 G HA3 0.445 4.404 3.960 -0.002 0.000 0.246 129 G C 0.322 175.248 174.900 0.042 0.000 1.219 129 G CA 0.349 45.471 45.100 0.036 0.000 0.866 129 G HN 0.751 nan 8.290 nan 0.000 0.572 134 T N 1.164 115.736 114.554 0.029 0.000 4.647 134 T HA 0.470 4.819 4.350 -0.002 0.000 0.224 134 T C 1.110 175.825 174.700 0.026 0.000 0.928 134 T CA 0.201 62.319 62.100 0.029 0.000 0.969 134 T CB -0.952 67.930 68.868 0.022 0.000 1.425 134 T HN 1.053 nan 8.240 nan 0.000 1.045 135 G N 0.642 109.459 108.800 0.028 0.000 2.606 135 G HA2 0.304 4.263 3.960 -0.002 0.000 0.252 135 G HA3 0.304 4.263 3.960 -0.002 0.000 0.252 135 G C 1.010 175.925 174.900 0.024 0.000 1.206 135 G CA -0.287 44.826 45.100 0.023 0.000 0.861 135 G HN 0.455 nan 8.290 nan 0.000 0.561 136 S N -0.243 115.468 115.700 0.018 0.000 2.365 136 S HA -0.070 4.399 4.470 -0.002 0.000 0.225 136 S C 1.514 176.125 174.600 0.019 0.000 1.039 136 S CA 1.644 59.854 58.200 0.016 0.000 1.033 136 S CB -0.183 63.024 63.200 0.011 0.000 0.887 136 S HN 0.517 nan 8.310 nan 0.000 0.447 137 S N -0.851 114.858 115.700 0.015 0.000 2.704 137 S HA 0.735 5.204 4.470 -0.002 0.000 0.305 137 S C -1.131 173.478 174.600 0.016 0.000 1.107 137 S CA -0.685 57.522 58.200 0.011 0.000 0.993 137 S CB 1.951 65.148 63.200 -0.004 0.000 1.110 137 S HN 0.149 nan 8.310 nan 0.000 0.534 138 V N 1.616 121.532 119.914 0.003 0.000 2.638 138 V HA 0.492 4.611 4.120 -0.002 0.000 0.306 138 V C -0.582 175.450 176.094 -0.103 0.000 1.052 138 V CA -0.580 61.712 62.300 -0.014 0.000 0.885 138 V CB 2.195 34.059 31.823 0.069 0.000 0.999 138 V HN 0.906 nan 8.190 nan 0.000 0.424 139 T N 6.382 120.861 114.554 -0.125 0.000 2.797 139 T HA 0.735 5.084 4.350 -0.002 0.000 0.279 139 T C -0.439 174.110 174.700 -0.252 0.000 0.991 139 T CA -0.273 61.727 62.100 -0.167 0.000 0.979 139 T CB 0.908 69.728 68.868 -0.078 0.000 0.943 139 T HN 0.363 nan 8.240 nan 0.000 0.444 140 L N 1.619 122.635 121.223 -0.346 0.000 2.303 140 L HA 0.958 5.297 4.340 -0.002 0.000 0.266 140 L C 0.597 177.377 176.870 -0.150 0.000 1.011 140 L CA -1.100 53.527 54.840 -0.355 0.000 0.818 140 L CB 2.032 43.747 42.059 -0.573 0.000 1.326 140 L HN 0.772 nan 8.230 nan 0.000 0.435 141 G N -0.893 107.948 108.800 0.068 0.000 2.725 141 G HA2 0.584 4.543 3.960 -0.002 0.000 0.288 141 G HA3 0.584 4.543 3.960 -0.002 0.000 0.288 141 G C -2.198 172.955 174.900 0.421 0.000 1.399 141 G CA -0.419 44.858 45.100 0.295 0.000 0.859 141 G HN 0.647 nan 8.290 nan 0.000 0.479 142 c N 0.435 119.246 118.600 0.351 0.000 2.642 142 c HA 0.715 5.284 4.570 -0.002 0.000 0.344 142 c C -1.302 172.864 174.090 0.127 0.000 1.110 142 c CA -0.700 55.718 56.329 0.148 0.000 1.298 142 c CB 0.409 42.839 42.510 -0.133 0.000 1.827 142 c HN 0.846 nan 8.230 nan 0.000 0.467 143 L N 6.739 128.038 121.223 0.126 0.000 2.313 143 L HA 0.828 5.167 4.340 -0.002 0.000 0.283 143 L C -0.874 176.053 176.870 0.095 0.000 1.013 143 L CA -0.028 54.902 54.840 0.149 0.000 0.816 143 L CB 1.776 43.964 42.059 0.214 0.000 1.236 143 L HN 0.510 nan 8.230 nan 0.000 0.419 144 V N 5.732 125.697 119.914 0.084 0.000 2.325 144 V HA 0.500 4.619 4.120 -0.002 0.000 0.280 144 V C -0.345 175.845 176.094 0.161 0.000 1.016 144 V CA -0.654 61.661 62.300 0.025 0.000 0.818 144 V CB 1.017 32.812 31.823 -0.046 0.000 1.019 144 V HN 0.838 nan 8.190 nan 0.000 0.434 145 K N 2.887 123.368 120.400 0.135 0.000 2.375 145 K HA 0.790 5.109 4.320 -0.002 0.000 0.249 145 K C 0.376 177.082 176.600 0.178 0.000 0.942 145 K CA -0.063 56.341 56.287 0.195 0.000 0.806 145 K CB 2.177 34.794 32.500 0.194 0.000 1.227 145 K HN 0.980 nan 8.250 nan 0.000 0.430 146 G N 2.263 111.150 108.800 0.145 0.000 2.248 146 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.263 146 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.263 146 G C -0.797 174.178 174.900 0.125 0.000 1.082 146 G CA 0.719 45.871 45.100 0.087 0.000 0.863 146 G HN 0.806 nan 8.290 nan 0.000 0.495 147 Y N -1.975 118.349 120.300 0.041 0.000 2.587 147 Y HA 0.898 5.447 4.550 -0.001 0.000 0.337 147 Y C -0.556 175.479 175.900 0.225 0.000 1.065 147 Y CA -3.143 54.947 58.100 -0.016 0.000 1.126 147 Y CB 1.591 39.855 38.460 -0.326 0.000 1.279 147 Y HN 0.485 nan 8.280 nan 0.000 0.489 148 F N 3.084 123.144 119.950 0.182 0.000 2.672 148 F HA 0.597 5.123 4.527 -0.001 0.000 0.311 148 F C -2.967 173.089 175.800 0.427 0.000 1.113 148 F CA -2.106 56.058 58.000 0.274 0.000 0.996 148 F CB 2.244 41.331 39.000 0.145 0.000 1.286 148 F HN 0.463 nan 8.300 nan 0.000 0.441 149 P HA 0.208 nan 4.420 nan 0.000 0.306 149 P C -0.911 176.354 177.300 -0.059 0.000 1.309 149 P CA -0.217 62.387 63.100 -0.827 0.000 0.759 149 P CB 0.958 32.205 31.700 -0.755 0.000 1.314 150 E N 0.183 120.236 120.200 -0.245 0.000 2.392 150 E HA 0.201 4.550 4.350 -0.002 0.000 0.259 150 E C -1.795 174.771 176.600 -0.056 0.000 1.108 150 E CA -0.925 55.393 56.400 -0.137 0.000 0.916 150 E CB -0.210 29.285 29.700 -0.342 0.000 0.989 150 E HN 0.426 nan 8.360 nan 0.000 0.432 151 P HA 0.397 nan 4.420 nan 0.000 0.307 151 P C -0.872 176.458 177.300 0.049 0.000 1.307 151 P CA -0.630 62.472 63.100 0.002 0.000 0.814 151 P CB 1.290 32.970 31.700 -0.035 0.000 1.311 152 V N -0.943 118.945 119.914 -0.044 0.000 2.876 152 V HA 0.430 4.549 4.120 -0.002 0.000 0.312 152 V C -0.483 175.545 176.094 -0.110 0.000 1.085 152 V CA -0.337 61.880 62.300 -0.140 0.000 0.945 152 V CB 2.355 33.923 31.823 -0.425 0.000 1.017 152 V HN 0.544 nan 8.190 nan 0.000 0.428 153 T N 5.677 120.163 114.554 -0.113 0.000 2.772 153 T HA 0.580 4.929 4.350 -0.002 0.000 0.288 153 T C -0.413 174.206 174.700 -0.135 0.000 0.994 153 T CA -0.051 61.988 62.100 -0.102 0.000 0.951 153 T CB 0.983 69.799 68.868 -0.086 0.000 0.933 153 T HN 0.489 nan 8.240 nan 0.000 0.447 163 S N -0.468 115.256 115.700 0.041 0.000 3.521 163 S HA -0.179 4.290 4.470 -0.002 0.000 0.328 163 S C 1.324 175.937 174.600 0.021 0.000 1.165 163 S CA 1.849 60.058 58.200 0.014 0.000 0.941 163 S CB -1.390 61.818 63.200 0.013 0.000 0.951 163 S HN 1.157 nan 8.310 nan 0.000 0.539 164 G N -0.196 108.630 108.800 0.043 0.000 2.199 164 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.254 164 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.254 164 G C 1.030 175.959 174.900 0.049 0.000 0.982 164 G CA 1.097 46.224 45.100 0.044 0.000 0.632 164 G HN 1.717 nan 8.290 nan 0.000 0.529 165 S N -0.910 114.821 115.700 0.052 0.000 2.423 165 S HA 0.263 4.732 4.470 -0.002 0.000 0.231 165 S C 1.128 175.758 174.600 0.050 0.000 1.014 165 S CA 1.328 59.554 58.200 0.044 0.000 0.965 165 S CB 0.120 63.345 63.200 0.041 0.000 0.785 165 S HN 1.193 nan 8.310 nan 0.000 0.495 166 L N 2.467 123.739 121.223 0.082 0.000 2.270 166 L HA 0.538 4.877 4.340 -0.002 0.000 0.286 166 L C 0.414 177.321 176.870 0.062 0.000 1.059 166 L CA -0.007 54.873 54.840 0.066 0.000 0.839 166 L CB 0.901 43.011 42.059 0.084 0.000 1.221 166 L HN 0.236 nan 8.230 nan 0.000 0.431 167 S N 0.299 116.007 115.700 0.012 0.000 2.665 167 S HA 0.213 4.682 4.470 -0.002 0.000 0.240 167 S C 0.725 175.293 174.600 -0.052 0.000 1.081 167 S CA -0.163 58.037 58.200 0.000 0.000 0.887 167 S CB 0.095 63.295 63.200 0.001 0.000 0.805 167 S HN 0.553 nan 8.310 nan 0.000 0.486 168 S N 1.772 117.433 115.700 -0.066 0.000 2.562 168 S HA 0.537 5.006 4.470 -0.002 0.000 0.281 168 S C 0.888 175.395 174.600 -0.154 0.000 1.333 168 S CA 0.331 58.473 58.200 -0.096 0.000 1.052 168 S CB 0.175 63.333 63.200 -0.071 0.000 0.884 168 S HN 0.930 nan 8.310 nan 0.000 0.506 172 H N 1.798 120.797 119.070 -0.119 0.000 2.906 172 H HA 0.507 5.062 4.556 -0.002 0.000 0.324 172 H C -0.646 174.447 175.328 -0.392 0.000 0.973 172 H CA -0.365 55.484 56.048 -0.331 0.000 1.321 172 H CB 2.175 31.649 29.762 -0.480 0.000 1.535 172 H HN 0.604 nan 8.280 nan 0.000 0.518 173 T N 4.760 119.202 114.554 -0.188 0.000 2.767 173 T HA 0.322 4.671 4.350 -0.002 0.000 0.284 173 T C 0.292 174.874 174.700 -0.197 0.000 0.973 173 T CA -0.453 61.593 62.100 -0.090 0.000 0.996 173 T CB 0.251 69.132 68.868 0.022 0.000 0.927 173 T HN 0.164 nan 8.240 nan 0.000 0.456 174 F N 3.463 123.484 119.950 0.118 0.000 2.379 174 F HA 0.408 4.934 4.527 -0.002 0.000 0.332 174 F C -1.747 174.105 175.800 0.088 0.000 1.096 174 F CA -2.565 55.492 58.000 0.095 0.000 1.105 174 F CB 0.161 39.213 39.000 0.087 0.000 1.189 174 F HN 0.331 nan 8.300 nan 0.000 0.515 175 P HA 0.102 nan 4.420 nan 0.000 0.266 175 P C -0.788 176.634 177.300 0.204 0.000 1.195 175 P CA -0.168 63.039 63.100 0.178 0.000 0.768 175 P CB 0.427 32.218 31.700 0.151 0.000 0.838 176 A N 3.533 126.464 122.820 0.185 0.000 2.425 176 A HA 0.410 4.729 4.320 -0.002 0.000 0.242 176 A C -0.248 177.488 177.584 0.254 0.000 1.077 176 A CA 0.002 52.178 52.037 0.231 0.000 0.781 176 A CB -0.265 18.867 19.000 0.219 0.000 1.020 176 A HN 0.527 nan 8.150 nan 0.000 0.494 177 L N 0.996 122.362 121.223 0.239 0.000 2.354 177 L HA 0.492 4.831 4.340 -0.002 0.000 0.269 177 L C -0.911 175.997 176.870 0.063 0.000 1.005 177 L CA -0.909 54.027 54.840 0.159 0.000 0.819 177 L CB 1.904 44.012 42.059 0.082 0.000 1.311 177 L HN 0.649 nan 8.230 nan 0.000 0.423 178 L N 2.881 124.063 121.223 -0.068 0.000 2.280 178 L HA 0.455 4.794 4.340 -0.002 0.000 0.287 178 L C -0.700 176.058 176.870 -0.188 0.000 1.023 178 L CA 0.343 54.987 54.840 -0.326 0.000 0.819 178 L CB 1.187 42.977 42.059 -0.447 0.000 1.212 178 L HN 0.574 nan 8.230 nan 0.000 0.420 179 Q N 3.687 123.378 119.800 -0.180 0.000 2.285 179 Q HA 0.608 4.947 4.340 -0.002 0.000 0.269 179 Q C -0.788 175.133 176.000 -0.131 0.000 1.030 179 Q CA -0.385 55.344 55.803 -0.124 0.000 0.788 179 Q CB 1.749 30.443 28.738 -0.074 0.000 1.266 179 Q HN 0.968 nan 8.270 nan 0.000 0.438 184 L N 1.012 122.073 121.223 -0.269 0.000 2.386 184 L HA 0.620 4.959 4.340 -0.002 0.000 0.271 184 L C -0.675 175.997 176.870 -0.330 0.000 0.993 184 L CA -1.377 53.336 54.840 -0.211 0.000 0.819 184 L CB 1.872 43.869 42.059 -0.103 0.000 1.294 184 L HN 0.012 nan 8.230 nan 0.000 0.414 185 Y N 0.611 120.703 120.300 -0.347 0.000 2.307 185 Y HA 0.495 5.044 4.550 -0.001 0.000 0.324 185 Y C 0.498 176.150 175.900 -0.415 0.000 1.238 185 Y CA -0.073 57.713 58.100 -0.524 0.000 1.280 185 Y CB 1.794 39.654 38.460 -1.000 0.000 1.248 185 Y HN 0.392 nan 8.280 nan 0.000 0.508 186 T N 3.996 118.586 114.554 0.059 0.000 2.952 186 T HA 0.587 4.936 4.350 -0.002 0.000 0.305 186 T C -1.659 173.189 174.700 0.246 0.000 1.064 186 T CA -0.681 61.526 62.100 0.178 0.000 1.008 186 T CB 1.091 70.019 68.868 0.099 0.000 1.078 186 T HN 0.580 nan 8.240 nan 0.000 0.459 187 L N 2.457 123.850 121.223 0.283 0.000 2.465 187 L HA 0.905 5.244 4.340 -0.002 0.000 0.257 187 L C -1.126 175.865 176.870 0.202 0.000 0.988 187 L CA -0.426 54.564 54.840 0.250 0.000 0.827 187 L CB 2.099 44.325 42.059 0.277 0.000 1.397 187 L HN 0.795 nan 8.230 nan 0.000 0.410 188 S N 1.339 117.189 115.700 0.250 0.000 2.595 188 S HA 0.821 5.290 4.470 -0.002 0.000 0.281 188 S C -0.978 173.900 174.600 0.464 0.000 1.117 188 S CA -0.722 57.644 58.200 0.276 0.000 0.873 188 S CB 1.775 65.084 63.200 0.181 0.000 1.108 188 S HN 0.718 nan 8.310 nan 0.000 0.477 189 S N 0.704 116.662 115.700 0.429 0.000 2.548 189 S HA 0.763 5.232 4.470 -0.002 0.000 0.276 189 S C -0.886 174.068 174.600 0.591 0.000 1.129 189 S CA -0.419 58.072 58.200 0.485 0.000 0.931 189 S CB 1.380 64.804 63.200 0.373 0.000 1.068 189 S HN 1.371 nan 8.310 nan 0.000 0.480 190 S N 2.709 118.697 115.700 0.480 0.000 2.537 190 S HA 0.841 5.310 4.470 -0.002 0.000 0.301 190 S C -0.957 173.597 174.600 -0.076 0.000 1.092 190 S CA -0.673 57.688 58.200 0.268 0.000 1.048 190 S CB 1.608 64.988 63.200 0.301 0.000 1.053 190 S HN 0.919 nan 8.310 nan 0.000 0.501 191 V N 2.319 121.943 119.914 -0.483 0.000 2.638 191 V HA 0.653 4.772 4.120 -0.002 0.000 0.306 191 V C -0.864 174.952 176.094 -0.462 0.000 1.052 191 V CA -0.158 61.711 62.300 -0.719 0.000 0.885 191 V CB 2.171 33.093 31.823 -1.501 0.000 0.999 191 V HN 1.125 nan 8.190 nan 0.000 0.424 192 T N 6.563 120.930 114.554 -0.312 0.000 2.772 192 T HA 0.612 4.961 4.350 -0.002 0.000 0.288 192 T C -0.345 174.252 174.700 -0.171 0.000 0.994 192 T CA -0.221 61.760 62.100 -0.198 0.000 0.951 192 T CB 1.126 69.929 68.868 -0.108 0.000 0.933 192 T HN 0.923 nan 8.240 nan 0.000 0.447 193 V N 1.167 120.997 119.914 -0.139 0.000 3.158 193 V HA 0.871 4.990 4.120 -0.002 0.000 0.315 193 V C 0.449 176.529 176.094 -0.024 0.000 1.148 193 V CA -1.224 61.030 62.300 -0.077 0.000 1.042 193 V CB 1.319 33.107 31.823 -0.058 0.000 1.101 193 V HN 0.832 nan 8.190 nan 0.000 0.448 194 T N -1.268 113.286 114.554 0.000 0.000 2.898 194 T HA 0.183 4.532 4.350 -0.002 0.000 0.301 194 T C 1.206 175.936 174.700 0.051 0.000 1.049 194 T CA 0.658 62.768 62.100 0.018 0.000 1.095 194 T CB 0.977 69.853 68.868 0.014 0.000 0.976 194 T HN 0.920 nan 8.240 nan 0.000 0.539 195 S N 2.152 117.883 115.700 0.051 0.000 2.392 195 S HA -0.129 4.340 4.470 -0.002 0.000 0.232 195 S C 1.014 175.656 174.600 0.069 0.000 1.041 195 S CA 1.128 59.372 58.200 0.073 0.000 1.026 195 S CB -0.844 62.387 63.200 0.051 0.000 0.845 195 S HN 0.836 nan 8.310 nan 0.000 0.465 199 W N 4.971 126.261 121.300 -0.016 0.000 2.606 199 W HA 0.654 5.313 4.660 -0.001 0.000 0.332 199 W C -2.744 173.773 176.519 -0.004 0.000 1.052 199 W CA -1.943 55.397 57.345 -0.009 0.000 1.223 199 W CB 1.290 30.740 29.460 -0.018 0.000 1.383 199 W HN 0.010 nan 8.180 nan 0.000 0.524 203 Q N 2.863 122.634 119.800 -0.048 0.000 2.333 203 Q HA 0.479 4.818 4.340 -0.002 0.000 0.267 203 Q C -0.733 175.325 176.000 0.096 0.000 1.012 203 Q CA -0.197 55.624 55.803 0.030 0.000 0.824 203 Q CB 1.947 30.727 28.738 0.069 0.000 1.290 203 Q HN 0.525 nan 8.270 nan 0.000 0.449 204 T N 0.074 114.683 114.554 0.090 0.000 2.902 204 T HA 0.378 4.727 4.350 -0.002 0.000 0.301 204 T C 0.128 174.963 174.700 0.224 0.000 1.012 204 T CA -0.076 62.115 62.100 0.152 0.000 1.151 204 T CB 0.054 68.983 68.868 0.102 0.000 0.946 204 T HN 0.412 nan 8.240 nan 0.000 0.542 205 I N 3.151 123.921 120.570 0.332 0.000 2.406 205 I HA 0.392 4.561 4.170 -0.002 0.000 0.290 205 I C 0.462 176.761 176.117 0.302 0.000 0.999 205 I CA -0.607 60.872 61.300 0.298 0.000 1.124 205 I CB 2.233 40.380 38.000 0.245 0.000 1.289 205 I HN 0.779 nan 8.210 nan 0.000 0.441 209 N N 3.572 122.069 118.700 -0.338 0.000 2.446 209 N HA 0.688 5.427 4.740 -0.002 0.000 0.265 209 N C -1.068 174.304 175.510 -0.230 0.000 0.975 209 N CA -0.542 52.381 53.050 -0.212 0.000 0.928 209 N CB 1.992 40.396 38.487 -0.138 0.000 1.160 209 N HN 0.450 nan 8.380 nan 0.000 0.495 210 V N 1.194 120.996 119.914 -0.188 0.000 2.531 210 V HA 0.792 4.911 4.120 -0.002 0.000 0.301 210 V C -0.545 175.469 176.094 -0.134 0.000 1.034 210 V CA -0.793 61.396 62.300 -0.185 0.000 0.865 210 V CB 1.457 33.152 31.823 -0.213 0.000 0.995 210 V HN 0.786 nan 8.190 nan 0.000 0.424 211 A N 3.258 126.006 122.820 -0.120 0.000 2.318 211 A HA 0.688 5.007 4.320 -0.002 0.000 0.317 211 A C -0.616 176.937 177.584 -0.051 0.000 1.159 211 A CA -0.465 51.524 52.037 -0.079 0.000 0.799 211 A CB 0.682 19.637 19.000 -0.075 0.000 1.194 211 A HN 0.979 nan 8.150 nan 0.000 0.479 212 H N 4.864 123.846 119.070 -0.147 0.000 2.645 212 H HA 0.266 4.820 4.556 -0.002 0.000 0.257 212 H C -2.218 173.061 175.328 -0.082 0.000 1.269 212 H CA -1.899 54.060 56.048 -0.147 0.000 1.409 212 H CB 1.396 31.054 29.762 -0.174 0.000 1.434 212 H HN 0.377 nan 8.280 nan 0.000 0.505 213 P HA -0.245 nan 4.420 nan 0.000 0.216 213 P C 1.497 178.630 177.300 -0.279 0.000 1.167 213 P CA 2.445 65.415 63.100 -0.217 0.000 0.914 213 P CB 0.090 31.689 31.700 -0.169 0.000 0.793 214 A N -0.336 122.214 122.820 -0.450 0.000 1.997 214 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 214 A C 2.165 179.625 177.584 -0.208 0.000 1.172 214 A CA 2.653 54.490 52.037 -0.333 0.000 0.645 214 A CB -1.513 17.271 19.000 -0.361 0.000 0.813 214 A HN 0.411 nan 8.150 nan 0.000 0.454 215 S N -2.681 112.881 115.700 -0.230 0.000 2.540 215 S HA 0.285 4.754 4.470 -0.002 0.000 0.218 215 S C 0.674 175.274 174.600 -0.000 0.000 0.977 215 S CA 0.806 59.013 58.200 0.011 0.000 0.918 215 S CB -0.151 63.185 63.200 0.227 0.000 0.806 215 S HN 0.883 nan 8.310 nan 0.000 0.496 216 S N 0.648 116.316 115.700 -0.053 0.000 3.476 216 S HA -0.146 4.323 4.470 -0.002 0.000 0.309 216 S C 0.239 174.830 174.600 -0.015 0.000 1.222 216 S CA 1.084 59.264 58.200 -0.034 0.000 0.922 216 S CB -2.510 60.678 63.200 -0.020 0.000 1.023 216 S HN 0.755 nan 8.310 nan 0.000 0.591 217 T N 2.137 116.694 114.554 0.004 0.000 2.832 217 T HA 0.472 4.821 4.350 -0.002 0.000 0.296 217 T C 0.055 174.744 174.700 -0.019 0.000 0.968 217 T CA -0.002 62.103 62.100 0.008 0.000 1.107 217 T CB 1.072 69.966 68.868 0.044 0.000 0.916 217 T HN 0.341 nan 8.240 nan 0.000 0.517 218 K N 2.809 123.190 120.400 -0.031 0.000 2.652 218 K HA 0.532 4.851 4.320 -0.002 0.000 0.249 218 K C -1.292 175.279 176.600 -0.049 0.000 0.986 218 K CA -0.664 55.596 56.287 -0.046 0.000 0.867 218 K CB 1.012 33.488 32.500 -0.040 0.000 1.201 218 K HN 0.492 nan 8.250 nan 0.000 0.450 219 V N -0.247 119.627 119.914 -0.068 0.000 2.789 219 V HA 0.641 4.760 4.120 -0.002 0.000 0.311 219 V C -1.238 174.810 176.094 -0.076 0.000 1.073 219 V CA -0.776 61.484 62.300 -0.066 0.000 0.921 219 V CB 2.070 33.846 31.823 -0.079 0.000 1.009 219 V HN 0.620 nan 8.190 nan 0.000 0.426 220 D N 3.230 123.598 120.400 -0.053 0.000 2.453 220 D HA 0.409 5.048 4.640 -0.002 0.000 0.238 220 D C -0.613 175.670 176.300 -0.027 0.000 1.088 220 D CA -0.368 53.604 54.000 -0.046 0.000 0.854 220 D CB 1.833 42.620 40.800 -0.021 0.000 1.076 220 D HN 0.437 nan 8.370 nan 0.000 0.533 221 K N 1.733 122.109 120.400 -0.040 0.000 2.253 221 K HA 0.206 4.525 4.320 -0.002 0.000 0.277 221 K C 0.252 176.881 176.600 0.049 0.000 1.053 221 K CA -0.490 55.798 56.287 0.002 0.000 0.892 221 K CB 1.902 34.395 32.500 -0.011 0.000 1.102 221 K HN 0.256 nan 8.250 nan 0.000 0.469 222 K N 4.567 125.018 120.400 0.084 0.000 2.249 222 K HA 0.185 4.504 4.320 -0.002 0.000 0.280 222 K C 0.252 176.961 176.600 0.181 0.000 1.033 222 K CA -0.473 55.895 56.287 0.137 0.000 0.946 222 K CB 0.556 33.131 32.500 0.125 0.000 1.005 222 K HN 0.358 nan 8.250 nan 0.000 0.469 227 P HA -0.012 nan 4.420 nan 0.000 0.265 227 P C -0.595 176.802 177.300 0.161 0.000 1.193 227 P CA 0.176 63.428 63.100 0.253 0.000 0.765 227 P CB 0.363 32.080 31.700 0.028 0.000 0.823 228 R N 2.021 122.614 120.500 0.154 0.000 2.531 228 R HA 0.659 4.998 4.340 -0.002 0.000 0.260 228 R C 0.490 176.831 176.300 0.068 0.000 1.144 228 R CA -0.324 55.837 56.100 0.102 0.000 1.171 228 R CB -0.566 29.789 30.300 0.092 0.000 1.199 228 R HN 0.603 nan 8.270 nan 0.000 0.594 229 G N 0.000 108.831 108.800 0.052 0.000 5.446 229 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 229 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 229 G CA 0.000 45.122 45.100 0.037 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925