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 1rup_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLQQSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GCLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXCNV AHPASSTKVD KKIXXEPRGP T 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.354 176.300 0.090 0.000 0.893 1 R CA 0.000 56.157 56.100 0.094 0.000 0.921 1 R CB 0.000 30.358 30.300 0.097 0.000 0.687 2 V N 1.845 121.806 119.914 0.079 0.000 2.637 2 V HA 0.236 4.356 4.120 -0.000 0.000 0.296 2 V C -0.919 175.161 176.094 -0.023 0.000 1.046 2 V CA 0.587 62.889 62.300 0.003 0.000 1.066 2 V CB 1.087 32.789 31.823 -0.202 0.000 0.968 2 V HN 0.480 nan 8.190 nan 0.000 0.483 3 Q N 5.060 124.847 119.800 -0.022 0.000 2.372 3 Q HA 0.666 5.006 4.340 -0.000 0.000 0.273 3 Q C -1.740 174.240 176.000 -0.033 0.000 1.078 3 Q CA -0.608 55.187 55.803 -0.013 0.000 0.806 3 Q CB 2.492 31.234 28.738 0.006 0.000 1.332 3 Q HN 0.638 nan 8.270 nan 0.000 0.435 4 L N 1.645 122.853 121.223 -0.026 0.000 2.354 4 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 4 L C -0.864 175.987 176.870 -0.032 0.000 1.005 4 L CA -0.383 54.427 54.840 -0.050 0.000 0.819 4 L CB 2.072 44.094 42.059 -0.061 0.000 1.311 4 L HN 0.526 nan 8.230 nan 0.000 0.423 5 Q N 2.045 121.804 119.800 -0.069 0.000 2.263 5 Q HA 0.446 4.786 4.340 -0.000 0.000 0.262 5 Q C -1.673 174.292 176.000 -0.059 0.000 0.984 5 Q CA -0.836 54.945 55.803 -0.036 0.000 0.813 5 Q CB 1.993 30.716 28.738 -0.025 0.000 1.299 5 Q HN 0.612 nan 8.270 nan 0.000 0.428 6 Q N 1.315 121.108 119.800 -0.011 0.000 2.340 6 Q HA 0.518 4.858 4.340 -0.000 0.000 0.249 6 Q C -0.727 175.284 176.000 0.017 0.000 0.957 6 Q CA 0.086 55.910 55.803 0.035 0.000 0.882 6 Q CB 1.707 30.519 28.738 0.122 0.000 1.235 6 Q HN 0.670 nan 8.270 nan 0.000 0.439 7 S N -0.530 115.182 115.700 0.020 0.000 2.579 7 S HA 0.968 5.438 4.470 -0.000 0.000 0.272 7 S C -0.382 174.208 174.600 -0.016 0.000 1.141 7 S CA -0.385 57.812 58.200 -0.004 0.000 0.843 7 S CB 2.081 65.277 63.200 -0.007 0.000 1.122 7 S HN 1.102 nan 8.310 nan 0.000 0.468 8 G N 0.500 109.276 108.800 -0.041 0.000 2.353 8 G HA2 0.421 4.381 3.960 -0.000 0.000 0.308 8 G HA3 0.421 4.381 3.960 -0.000 0.000 0.308 8 G C -3.562 171.286 174.900 -0.087 0.000 1.418 8 G CA -0.920 44.140 45.100 -0.066 0.000 0.966 8 G HN 0.737 nan 8.290 nan 0.000 0.638 9 P HA 0.307 nan 4.420 nan 0.000 0.264 9 P C 1.096 178.332 177.300 -0.106 0.000 1.193 9 P CA 0.757 63.802 63.100 -0.091 0.000 0.763 9 P CB 0.961 32.609 31.700 -0.086 0.000 0.810 10 G N 1.967 110.710 108.800 -0.094 0.000 2.777 10 G HA2 0.144 4.104 3.960 -0.000 0.000 0.211 10 G HA3 0.144 4.104 3.960 -0.000 0.000 0.211 10 G C -0.174 174.677 174.900 -0.081 0.000 1.149 10 G CA 0.315 45.357 45.100 -0.095 0.000 0.785 10 G HN 0.442 nan 8.290 nan 0.000 0.536 11 L N 0.915 122.102 121.223 -0.060 0.000 2.439 11 L HA 0.693 5.033 4.340 -0.000 0.000 0.270 11 L C -1.235 175.631 176.870 -0.007 0.000 0.972 11 L CA -1.007 53.824 54.840 -0.015 0.000 0.836 11 L CB 2.376 44.445 42.059 0.017 0.000 1.255 11 L HN -0.158 nan 8.230 nan 0.000 0.404 12 V N 4.661 124.579 119.914 0.006 0.000 2.656 12 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 12 V C -0.282 175.826 176.094 0.023 0.000 1.051 12 V CA -1.023 61.272 62.300 -0.009 0.000 0.893 12 V CB 2.018 33.812 31.823 -0.048 0.000 0.999 12 V HN 0.597 nan 8.190 nan 0.000 0.426 13 K N 3.616 124.025 120.400 0.015 0.000 2.237 13 K HA 0.377 4.697 4.320 -0.000 0.000 0.270 13 K C -2.589 174.020 176.600 0.015 0.000 1.015 13 K CA -1.746 54.555 56.287 0.024 0.000 0.949 13 K CB 0.861 33.370 32.500 0.015 0.000 0.976 13 K HN 0.330 nan 8.250 nan 0.000 0.472 14 P HA -0.020 nan 4.420 nan 0.000 0.265 14 P C -0.186 177.117 177.300 0.005 0.000 1.187 14 P CA 0.519 63.630 63.100 0.017 0.000 0.766 14 P CB 0.463 32.175 31.700 0.020 0.000 0.820 15 S N -1.738 113.963 115.700 0.001 0.000 2.857 15 S HA -0.160 4.310 4.470 -0.000 0.000 0.268 15 S C 0.713 175.303 174.600 -0.017 0.000 1.297 15 S CA 1.016 59.212 58.200 -0.007 0.000 1.280 15 S CB -1.272 61.925 63.200 -0.006 0.000 1.562 15 S HN 0.571 nan 8.310 nan 0.000 0.661 16 Q N 0.671 120.459 119.800 -0.020 0.000 2.681 16 Q HA 0.709 5.049 4.340 -0.000 0.000 0.174 16 Q C 0.175 176.146 176.000 -0.049 0.000 1.063 16 Q CA -0.330 55.452 55.803 -0.034 0.000 0.880 16 Q CB 0.386 29.105 28.738 -0.032 0.000 3.009 16 Q HN 0.327 nan 8.270 nan 0.000 0.427 17 S N 0.417 116.077 115.700 -0.067 0.000 2.526 17 S HA 0.536 5.006 4.470 -0.000 0.000 0.293 17 S C -0.642 173.884 174.600 -0.124 0.000 1.092 17 S CA -0.761 57.382 58.200 -0.094 0.000 0.980 17 S CB 1.195 64.335 63.200 -0.100 0.000 1.048 17 S HN 0.454 nan 8.310 nan 0.000 0.483 18 L N 2.015 123.136 121.223 -0.171 0.000 2.312 18 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 18 L C -0.897 175.816 176.870 -0.261 0.000 1.070 18 L CA -0.020 54.674 54.840 -0.243 0.000 0.805 18 L CB 1.242 43.094 42.059 -0.346 0.000 1.174 18 L HN 0.552 nan 8.230 nan 0.000 0.434 19 S N 6.083 121.637 115.700 -0.243 0.000 2.707 19 S HA 0.643 5.113 4.470 -0.000 0.000 0.303 19 S C -0.572 173.895 174.600 -0.222 0.000 1.132 19 S CA -0.557 57.511 58.200 -0.220 0.000 1.046 19 S CB 1.432 64.543 63.200 -0.149 0.000 1.004 19 S HN 0.558 nan 8.310 nan 0.000 0.483 20 L N 1.994 123.043 121.223 -0.291 0.000 2.323 20 L HA 0.708 5.048 4.340 -0.000 0.000 0.265 20 L C -0.219 176.640 176.870 -0.019 0.000 1.012 20 L CA -0.753 53.947 54.840 -0.234 0.000 0.820 20 L CB 2.411 44.196 42.059 -0.457 0.000 1.334 20 L HN 0.442 nan 8.230 nan 0.000 0.427 21 T N 0.099 114.711 114.554 0.096 0.000 2.841 21 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 21 T C -1.131 173.564 174.700 -0.010 0.000 1.000 21 T CA -0.344 61.812 62.100 0.093 0.000 0.977 21 T CB 1.726 70.674 68.868 0.133 0.000 0.979 21 T HN 0.588 nan 8.240 nan 0.000 0.446 22 c N 3.559 121.935 118.600 -0.374 0.000 2.319 22 c HA 0.688 5.257 4.570 -0.000 0.000 0.323 22 c C 0.237 174.010 174.090 -0.528 0.000 1.277 22 c CA -0.243 55.714 56.329 -0.620 0.000 1.517 22 c CB -0.514 41.092 42.510 -1.506 0.000 2.206 22 c HN 0.927 nan 8.230 nan 0.000 0.486 23 T N 5.627 120.015 114.554 -0.275 0.000 2.749 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 23 T C -0.259 174.374 174.700 -0.112 0.000 0.970 23 T CA -0.232 61.769 62.100 -0.164 0.000 0.980 23 T CB 1.049 69.866 68.868 -0.085 0.000 0.924 23 T HN 0.559 nan 8.240 nan 0.000 0.456 24 V N 4.775 124.652 119.914 -0.063 0.000 2.394 24 V HA 0.606 4.726 4.120 -0.000 0.000 0.282 24 V C 0.629 176.722 176.094 -0.003 0.000 1.031 24 V CA -0.770 61.516 62.300 -0.023 0.000 0.881 24 V CB 1.378 33.212 31.823 0.019 0.000 0.982 24 V HN 1.083 nan 8.190 nan 0.000 0.451 25 T N 0.463 115.015 114.554 -0.002 0.000 2.887 25 T HA 0.710 5.060 4.350 -0.000 0.000 0.288 25 T C 0.750 175.474 174.700 0.040 0.000 1.021 25 T CA 0.048 62.157 62.100 0.017 0.000 1.000 25 T CB 1.771 70.644 68.868 0.009 0.000 1.034 25 T HN 1.641 nan 8.240 nan 0.000 0.467 26 G N 0.060 108.893 108.800 0.055 0.000 2.175 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 26 G C -0.283 174.718 174.900 0.169 0.000 0.982 26 G CA 0.288 45.440 45.100 0.087 0.000 0.641 26 G HN 1.132 nan 8.290 nan 0.000 0.527 27 Y N -0.224 120.066 120.300 -0.016 0.000 2.573 27 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 27 Y C -0.138 175.762 175.900 -0.001 0.000 1.170 27 Y CA -0.130 57.970 58.100 0.000 0.000 1.078 27 Y CB 1.469 39.913 38.460 -0.027 0.000 1.341 27 Y HN 0.450 nan 8.280 nan 0.000 0.459 28 S N 4.111 119.828 115.700 0.029 0.000 2.545 28 S HA 0.269 4.738 4.470 -0.000 0.000 0.275 28 S C 1.160 175.881 174.600 0.202 0.000 1.299 28 S CA -0.315 57.934 58.200 0.082 0.000 1.048 28 S CB 0.171 63.371 63.200 -0.000 0.000 0.938 28 S HN 0.666 nan 8.310 nan 0.000 0.496 29 I N 2.726 123.383 120.570 0.145 0.000 3.176 29 I HA 0.052 4.222 4.170 -0.000 0.000 0.275 29 I C 1.532 177.751 176.117 0.170 0.000 1.298 29 I CA 1.023 62.409 61.300 0.142 0.000 1.445 29 I CB -0.845 37.219 38.000 0.108 0.000 1.075 29 I HN 0.688 nan 8.210 nan 0.000 0.482 30 T N -2.516 112.134 114.554 0.161 0.000 3.144 30 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 30 T C 0.605 175.433 174.700 0.213 0.000 1.089 30 T CA -0.296 61.908 62.100 0.174 0.000 0.989 30 T CB -0.256 68.680 68.868 0.114 0.000 0.992 30 T HN 0.248 nan 8.240 nan 0.000 0.540 31 S N 1.536 117.366 115.700 0.216 0.000 2.502 31 S HA 0.482 4.952 4.470 -0.000 0.000 0.304 31 S C -0.117 174.567 174.600 0.140 0.000 1.097 31 S CA -0.698 57.567 58.200 0.109 0.000 1.045 31 S CB 1.489 64.764 63.200 0.125 0.000 1.019 31 S HN 0.345 nan 8.310 nan 0.000 0.481 32 D N 0.105 120.256 120.400 -0.416 0.000 2.382 32 D HA -0.195 4.444 4.640 -0.000 0.000 0.163 32 D C -0.162 176.006 176.300 -0.221 0.000 1.469 32 D CA 1.967 55.704 54.000 -0.438 0.000 1.338 32 D CB -0.834 39.824 40.800 -0.235 0.000 1.241 32 D HN 0.479 nan 8.370 nan 0.000 0.441 33 F N 0.666 120.634 119.950 0.031 0.000 2.440 33 F HA 0.647 5.174 4.527 -0.000 0.000 0.328 33 F C 1.172 177.064 175.800 0.152 0.000 1.070 33 F CA -0.143 57.894 58.000 0.061 0.000 1.011 33 F CB 1.199 40.151 39.000 -0.080 0.000 1.226 33 F HN -0.028 nan 8.300 nan 0.000 0.491 34 A N 1.216 124.233 122.820 0.328 0.000 2.951 34 A HA 0.768 5.088 4.320 -0.000 0.000 0.239 34 A C -0.687 176.912 177.584 0.024 0.000 1.623 34 A CA -0.467 51.656 52.037 0.144 0.000 0.868 34 A CB 0.645 19.669 19.000 0.039 0.000 1.712 34 A HN 0.802 nan 8.150 nan 0.000 0.558 35 N N -2.993 115.570 118.700 -0.229 0.000 3.521 35 N HA 0.141 4.881 4.740 -0.000 0.000 0.228 35 N C -2.296 173.099 175.510 -0.192 0.000 1.328 35 N CA -0.241 52.811 53.050 0.004 0.000 0.907 35 N CB 0.654 39.237 38.487 0.160 0.000 1.487 35 N HN 0.637 nan 8.380 nan 0.000 0.503 36 W N 1.519 122.882 121.300 0.105 0.000 2.529 36 W HA 0.715 5.375 4.660 0.000 0.000 0.321 36 W C -0.140 176.360 176.519 -0.031 0.000 1.047 36 W CA -0.439 56.946 57.345 0.068 0.000 1.216 36 W CB 1.114 30.622 29.460 0.080 0.000 1.357 36 W HN 0.248 nan 8.180 nan 0.000 0.489 37 I N 3.883 124.610 120.570 0.261 0.000 2.647 37 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 37 I C -0.226 176.004 176.117 0.188 0.000 1.078 37 I CA -1.356 60.056 61.300 0.188 0.000 1.048 37 I CB 2.032 40.097 38.000 0.109 0.000 1.239 37 I HN 0.426 nan 8.210 nan 0.000 0.421 38 R N 3.998 124.500 120.500 0.004 0.000 2.854 38 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 38 R C -1.306 174.850 176.300 -0.240 0.000 0.994 38 R CA -0.975 54.932 56.100 -0.321 0.000 0.945 38 R CB 2.081 31.790 30.300 -0.985 0.000 1.194 38 R HN 0.578 nan 8.270 nan 0.000 0.476 39 Q N 1.724 121.335 119.800 -0.315 0.000 2.321 39 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 39 Q C -1.695 174.109 176.000 -0.327 0.000 1.032 39 Q CA -0.693 55.022 55.803 -0.146 0.000 0.784 39 Q CB 1.408 30.246 28.738 0.167 0.000 1.264 39 Q HN 0.538 nan 8.270 nan 0.000 0.448 40 F N 2.790 122.767 119.950 0.045 0.000 2.450 40 F HA 0.559 5.086 4.527 0.000 0.000 0.328 40 F C -1.771 174.063 175.800 0.057 0.000 1.068 40 F CA -2.347 55.678 58.000 0.042 0.000 1.007 40 F CB 0.349 39.372 39.000 0.038 0.000 1.251 40 F HN 0.485 nan 8.300 nan 0.000 0.492 41 P HA 0.185 nan 4.420 nan 0.000 0.266 41 P C 0.320 177.707 177.300 0.145 0.000 1.193 41 P CA 0.819 64.018 63.100 0.165 0.000 0.770 41 P CB 0.375 32.161 31.700 0.144 0.000 0.836 42 G N 1.945 110.810 108.800 0.108 0.000 2.132 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.228 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.228 42 G C 0.219 175.173 174.900 0.090 0.000 1.000 42 G CA -0.076 45.077 45.100 0.088 0.000 0.693 42 G HN 0.582 nan 8.290 nan 0.000 0.515 43 N N -1.250 117.508 118.700 0.097 0.000 2.754 43 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 43 N C 0.022 175.601 175.510 0.116 0.000 1.093 43 N CA 1.772 54.874 53.050 0.086 0.000 0.699 43 N CB -0.503 38.019 38.487 0.058 0.000 1.016 43 N HN 0.752 nan 8.380 nan 0.000 0.552 44 K N 1.127 121.630 120.400 0.171 0.000 2.316 44 K HA 0.410 4.730 4.320 -0.000 0.000 0.267 44 K C -0.408 176.355 176.600 0.272 0.000 1.025 44 K CA -0.382 56.036 56.287 0.218 0.000 0.896 44 K CB 0.626 33.278 32.500 0.254 0.000 1.124 44 K HN 0.203 nan 8.250 nan 0.000 0.451 45 L N 3.052 124.408 121.223 0.222 0.000 2.309 45 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 45 L C 0.184 177.212 176.870 0.263 0.000 1.036 45 L CA -0.495 54.484 54.840 0.231 0.000 0.806 45 L CB 1.495 43.690 42.059 0.227 0.000 1.220 45 L HN 0.568 nan 8.230 nan 0.000 0.429 46 E N 2.544 122.899 120.200 0.259 0.000 2.218 46 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 46 E C -1.555 175.213 176.600 0.280 0.000 0.879 46 E CA -0.818 55.752 56.400 0.283 0.000 0.762 46 E CB 1.288 31.186 29.700 0.330 0.000 1.166 46 E HN 0.487 nan 8.360 nan 0.000 0.415 47 W N 7.055 128.441 121.300 0.143 0.000 2.303 47 W HA 0.118 4.778 4.660 -0.000 0.000 0.318 47 W C 0.135 176.743 176.519 0.149 0.000 1.362 47 W CA 0.115 57.540 57.345 0.133 0.000 1.234 47 W CB 0.576 30.105 29.460 0.115 0.000 1.248 47 W HN 0.726 nan 8.180 nan 0.000 0.546 48 M N 4.792 124.078 119.600 -0.523 0.000 2.556 48 M HA 0.346 4.826 4.480 -0.000 0.000 0.264 48 M C 1.089 176.792 176.300 -0.994 0.000 1.163 48 M CA 1.130 56.127 55.300 -0.506 0.000 1.186 48 M CB -0.005 32.515 32.600 -0.132 0.000 1.321 48 M HN 0.546 nan 8.290 nan 0.000 0.485 49 G N -0.439 107.598 108.800 -1.273 0.000 2.313 49 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 49 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 49 G C -2.291 172.550 174.900 -0.097 0.000 1.356 49 G CA -0.886 43.663 45.100 -0.919 0.000 0.833 49 G HN 0.245 nan 8.290 nan 0.000 0.552 50 Y N -1.420 119.014 120.300 0.223 0.000 2.609 50 Y HA 0.874 5.424 4.550 -0.000 0.000 0.342 50 Y C -0.902 175.096 175.900 0.164 0.000 1.058 50 Y CA -2.100 56.142 58.100 0.236 0.000 1.055 50 Y CB 1.734 40.403 38.460 0.349 0.000 1.292 50 Y HN 0.758 nan 8.280 nan 0.000 0.476 51 I N 3.356 124.135 120.570 0.348 0.000 2.465 51 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 51 I C -1.200 175.027 176.117 0.182 0.000 1.014 51 I CA -0.727 60.738 61.300 0.276 0.000 1.093 51 I CB 1.286 39.373 38.000 0.146 0.000 1.267 51 I HN 0.972 nan 8.210 nan 0.000 0.431 52 N N 5.218 124.017 118.700 0.165 0.000 2.566 52 N HA 0.111 4.851 4.740 -0.000 0.000 0.299 52 N C 0.562 175.986 175.510 -0.142 0.000 1.277 52 N CA -0.019 52.974 53.050 -0.095 0.000 0.965 52 N CB -0.036 38.145 38.487 -0.510 0.000 1.142 52 N HN 0.667 nan 8.380 nan 0.000 0.596 53 Y N -2.097 118.108 120.300 -0.159 0.000 2.403 53 Y HA 0.064 4.614 4.550 0.000 0.000 0.291 53 Y C 1.637 177.491 175.900 -0.078 0.000 1.143 53 Y CA 1.021 59.074 58.100 -0.079 0.000 1.257 53 Y CB -0.762 37.660 38.460 -0.063 0.000 0.984 53 Y HN 0.463 nan 8.280 nan 0.000 0.550 54 S N -0.979 114.355 115.700 -0.609 0.000 2.557 54 S HA 0.480 4.950 4.470 -0.000 0.000 0.223 54 S C 1.577 176.092 174.600 -0.142 0.000 0.969 54 S CA 0.045 58.033 58.200 -0.353 0.000 0.927 54 S CB -0.166 62.704 63.200 -0.550 0.000 0.806 54 S HN 1.020 nan 8.310 nan 0.000 0.489 55 G N 0.752 109.507 108.800 -0.075 0.000 2.175 55 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 55 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 55 G C -0.149 174.812 174.900 0.100 0.000 0.982 55 G CA -0.043 45.077 45.100 0.034 0.000 0.641 55 G HN 0.608 nan 8.290 nan 0.000 0.527 56 F N 3.234 123.134 119.950 -0.084 0.000 2.471 56 F HA 0.566 5.093 4.527 -0.000 0.000 0.353 56 F C 1.022 176.914 175.800 0.152 0.000 1.113 56 F CA 0.829 58.834 58.000 0.008 0.000 1.262 56 F CB 1.071 40.033 39.000 -0.063 0.000 1.146 56 F HN 0.330 nan 8.300 nan 0.000 0.578 57 T N 1.679 116.055 114.554 -0.296 0.000 2.916 57 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 57 T C -0.753 173.652 174.700 -0.492 0.000 1.064 57 T CA -0.875 61.108 62.100 -0.196 0.000 1.011 57 T CB 1.600 70.417 68.868 -0.085 0.000 1.152 57 T HN 0.708 nan 8.240 nan 0.000 0.510 58 S N 0.541 115.915 115.700 -0.543 0.000 2.535 58 S HA 0.569 5.038 4.470 -0.000 0.000 0.272 58 S C -1.667 172.772 174.600 -0.268 0.000 1.149 58 S CA -0.828 57.095 58.200 -0.463 0.000 0.888 58 S CB 0.923 63.748 63.200 -0.624 0.000 1.110 58 S HN 1.222 nan 8.310 nan 0.000 0.463 59 H N 2.044 121.000 119.070 -0.190 0.000 2.980 59 H HA 0.505 5.061 4.556 -0.000 0.000 0.367 59 H C -0.999 174.227 175.328 -0.169 0.000 1.206 59 H CA -0.910 54.938 56.048 -0.334 0.000 1.126 59 H CB 0.881 30.491 29.762 -0.254 0.000 1.838 59 H HN 0.543 nan 8.280 nan 0.000 0.552 60 N N 1.499 120.092 118.700 -0.179 0.000 2.468 60 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 60 N C -1.735 173.842 175.510 0.112 0.000 1.199 60 N CA -1.303 51.786 53.050 0.064 0.000 0.928 60 N CB 1.068 39.585 38.487 0.051 0.000 1.059 60 N HN 0.422 nan 8.380 nan 0.000 0.467 61 P HA -0.141 nan 4.420 nan 0.000 0.221 61 P C 1.268 178.625 177.300 0.095 0.000 1.145 61 P CA 1.170 64.316 63.100 0.076 0.000 0.795 61 P CB 0.126 31.857 31.700 0.052 0.000 0.775 62 S N -0.734 115.026 115.700 0.100 0.000 2.420 62 S HA -0.150 4.320 4.470 -0.000 0.000 0.237 62 S C 1.551 176.200 174.600 0.081 0.000 1.023 62 S CA 1.169 59.422 58.200 0.087 0.000 0.991 62 S CB -1.470 61.791 63.200 0.101 0.000 0.792 62 S HN 0.173 nan 8.310 nan 0.000 0.488 63 L N 0.162 121.441 121.223 0.092 0.000 2.628 63 L HA 0.320 4.660 4.340 -0.000 0.000 0.229 63 L C 0.614 177.511 176.870 0.045 0.000 1.137 63 L CA -0.401 54.474 54.840 0.058 0.000 0.909 63 L CB -0.375 41.699 42.059 0.025 0.000 1.137 63 L HN 0.146 nan 8.230 nan 0.000 0.470 64 K N 2.334 122.781 120.400 0.079 0.000 4.489 64 K HA -0.296 4.024 4.320 -0.000 0.000 0.276 64 K C 0.938 177.554 176.600 0.027 0.000 0.763 64 K CA 0.830 57.154 56.287 0.061 0.000 0.735 64 K CB -1.314 31.211 32.500 0.042 0.000 1.902 64 K HN 0.659 nan 8.250 nan 0.000 0.411 65 S N -0.497 115.217 115.700 0.022 0.000 3.270 65 S HA -0.329 4.141 4.470 -0.000 0.000 0.293 65 S C 0.930 175.479 174.600 -0.086 0.000 1.278 65 S CA 1.620 59.803 58.200 -0.029 0.000 1.038 65 S CB -1.432 61.766 63.200 -0.003 0.000 1.218 65 S HN 0.739 nan 8.310 nan 0.000 0.659 66 R N -0.009 120.433 120.500 -0.097 0.000 2.280 66 R HA 0.484 4.824 4.340 -0.000 0.000 0.195 66 R C 1.040 177.249 176.300 -0.152 0.000 0.935 66 R CA 0.871 56.912 56.100 -0.099 0.000 1.033 66 R CB 0.215 30.480 30.300 -0.060 0.000 0.964 66 R HN 0.742 nan 8.270 nan 0.000 0.489 67 I N 0.721 121.142 120.570 -0.248 0.000 2.460 67 I HA 0.214 4.384 4.170 -0.000 0.000 0.298 67 I C -0.982 174.953 176.117 -0.303 0.000 0.989 67 I CA -0.410 60.722 61.300 -0.279 0.000 1.173 67 I CB 1.843 39.654 38.000 -0.316 0.000 1.338 67 I HN -0.129 nan 8.210 nan 0.000 0.456 68 S N 7.654 123.233 115.700 -0.200 0.000 2.594 68 S HA 0.611 5.081 4.470 -0.000 0.000 0.296 68 S C -0.647 173.920 174.600 -0.054 0.000 1.124 68 S CA -0.485 57.637 58.200 -0.130 0.000 1.011 68 S CB 1.447 64.590 63.200 -0.094 0.000 1.016 68 S HN 0.429 nan 8.310 nan 0.000 0.485 69 I N 3.279 123.863 120.570 0.024 0.000 2.389 69 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 69 I C 0.332 176.576 176.117 0.211 0.000 0.999 69 I CA -0.318 61.089 61.300 0.178 0.000 1.129 69 I CB 1.965 40.114 38.000 0.249 0.000 1.288 69 I HN 0.694 nan 8.210 nan 0.000 0.444 70 T N 3.158 117.904 114.554 0.321 0.000 2.831 70 T HA 0.817 5.167 4.350 -0.000 0.000 0.287 70 T C -0.573 174.418 174.700 0.485 0.000 1.070 70 T CA -1.022 61.270 62.100 0.321 0.000 1.010 70 T CB 2.411 71.418 68.868 0.233 0.000 1.264 70 T HN 0.770 nan 8.240 nan 0.000 0.532 71 R N -0.485 120.275 120.500 0.433 0.000 2.781 71 R HA 0.719 5.059 4.340 -0.000 0.000 0.269 71 R C -2.087 174.485 176.300 0.454 0.000 1.025 71 R CA -0.905 55.462 56.100 0.444 0.000 0.914 71 R CB 1.508 31.964 30.300 0.260 0.000 1.236 71 R HN 0.617 nan 8.270 nan 0.000 0.465 72 D N 1.143 121.807 120.400 0.440 0.000 2.402 72 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 72 D C 0.492 176.909 176.300 0.195 0.000 1.294 72 D CA -0.334 53.858 54.000 0.319 0.000 0.948 72 D CB 2.013 43.056 40.800 0.405 0.000 1.202 72 D HN 0.698 nan 8.370 nan 0.000 0.561 73 T N -0.249 114.391 114.554 0.143 0.000 2.915 73 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 73 T C 1.829 176.582 174.700 0.087 0.000 1.071 73 T CA 1.430 63.594 62.100 0.107 0.000 1.132 73 T CB -0.134 68.787 68.868 0.088 0.000 0.878 73 T HN 0.256 nan 8.240 nan 0.000 0.479 74 S N 1.605 117.357 115.700 0.087 0.000 2.447 74 S HA 0.005 4.475 4.470 -0.000 0.000 0.233 74 S C 1.839 176.480 174.600 0.069 0.000 1.006 74 S CA 0.469 58.710 58.200 0.067 0.000 0.957 74 S CB -0.408 62.828 63.200 0.060 0.000 0.773 74 S HN 0.629 nan 8.310 nan 0.000 0.507 75 K N 0.462 120.917 120.400 0.091 0.000 2.353 75 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 75 K C 0.061 176.698 176.600 0.062 0.000 1.031 75 K CA 0.113 56.451 56.287 0.085 0.000 1.079 75 K CB -0.038 32.542 32.500 0.134 0.000 0.857 75 K HN 0.318 nan 8.250 nan 0.000 0.535 76 N N 2.561 121.301 118.700 0.067 0.000 2.725 76 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 76 N C -1.386 174.137 175.510 0.023 0.000 1.031 76 N CA 0.804 53.887 53.050 0.055 0.000 0.720 76 N CB -0.695 37.817 38.487 0.043 0.000 0.930 76 N HN 0.318 nan 8.380 nan 0.000 0.543 77 Q N -0.267 119.528 119.800 -0.008 0.000 2.413 77 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 77 Q C -0.581 175.245 176.000 -0.291 0.000 1.099 77 Q CA -0.969 54.697 55.803 -0.228 0.000 0.814 77 Q CB 1.554 30.079 28.738 -0.354 0.000 1.379 77 Q HN 0.307 nan 8.270 nan 0.000 0.436 78 F N -1.143 118.447 119.950 -0.601 0.000 2.620 78 F HA 0.859 5.385 4.527 -0.000 0.000 0.320 78 F C -1.483 173.992 175.800 -0.541 0.000 1.069 78 F CA -1.160 56.554 58.000 -0.477 0.000 0.953 78 F CB 1.148 40.088 39.000 -0.100 0.000 1.322 78 F HN 0.359 nan 8.300 nan 0.000 0.479 79 F N 1.299 121.552 119.950 0.504 0.000 2.599 79 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 79 F C -1.228 174.695 175.800 0.206 0.000 1.076 79 F CA -1.010 57.167 58.000 0.296 0.000 0.937 79 F CB 2.148 41.209 39.000 0.102 0.000 1.282 79 F HN 0.622 nan 8.300 nan 0.000 0.460 80 L N 2.329 123.436 121.223 -0.193 0.000 2.362 80 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 80 L C -0.937 175.710 176.870 -0.371 0.000 0.998 80 L CA -0.188 54.275 54.840 -0.628 0.000 0.820 80 L CB 1.771 42.823 42.059 -1.678 0.000 1.270 80 L HN 0.750 nan 8.230 nan 0.000 0.415 81 Q N 4.156 123.798 119.800 -0.263 0.000 2.413 81 Q HA 0.894 5.234 4.340 -0.000 0.000 0.276 81 Q C -1.801 174.068 176.000 -0.219 0.000 1.099 81 Q CA -0.690 54.980 55.803 -0.222 0.000 0.814 81 Q CB 2.542 31.189 28.738 -0.152 0.000 1.379 81 Q HN 0.807 nan 8.270 nan 0.000 0.436 82 V N -1.585 118.323 119.914 -0.010 0.000 3.121 82 V HA 0.674 4.794 4.120 -0.000 0.000 0.263 82 V C -1.039 175.070 176.094 0.025 0.000 1.795 82 V CA -0.232 62.074 62.300 0.011 0.000 0.979 82 V CB 1.014 32.837 31.823 0.000 0.000 1.335 82 V HN 1.014 nan 8.190 nan 0.000 0.462 83 T N -2.194 112.388 114.554 0.048 0.000 2.831 83 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 83 T C 1.172 175.918 174.700 0.076 0.000 1.070 83 T CA 0.160 62.290 62.100 0.050 0.000 1.010 83 T CB 1.354 70.248 68.868 0.043 0.000 1.264 83 T HN 2.126 nan 8.240 nan 0.000 0.532 84 T N -1.281 113.316 114.554 0.072 0.000 2.897 84 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 84 T C 1.300 176.071 174.700 0.119 0.000 1.084 84 T CA 1.143 63.300 62.100 0.094 0.000 1.123 84 T CB -0.586 68.328 68.868 0.077 0.000 0.865 84 T HN 0.588 nan 8.240 nan 0.000 0.496 85 E N 1.591 121.853 120.200 0.103 0.000 2.409 85 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 85 E C 1.371 178.118 176.600 0.245 0.000 1.024 85 E CA 0.507 56.979 56.400 0.120 0.000 0.861 85 E CB -0.340 29.390 29.700 0.050 0.000 0.788 85 E HN 0.662 nan 8.360 nan 0.000 0.521 86 D N 0.169 120.711 120.400 0.236 0.000 2.339 86 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 86 D C -0.077 176.413 176.300 0.316 0.000 1.050 86 D CA 0.215 54.400 54.000 0.308 0.000 0.856 86 D CB 0.143 41.072 40.800 0.215 0.000 0.922 86 D HN -0.034 nan 8.370 nan 0.000 0.518 87 T N 1.620 116.332 114.554 0.263 0.000 2.829 87 T HA 0.378 4.728 4.350 -0.000 0.000 0.293 87 T C 0.219 175.032 174.700 0.188 0.000 0.970 87 T CA 0.127 62.362 62.100 0.225 0.000 1.168 87 T CB 0.729 69.713 68.868 0.194 0.000 0.911 87 T HN 0.154 nan 8.240 nan 0.000 0.535 88 A N 3.335 126.224 122.820 0.114 0.000 2.544 88 A HA 0.625 4.945 4.320 -0.000 0.000 0.291 88 A C -0.340 177.173 177.584 -0.118 0.000 1.055 88 A CA -1.008 50.915 52.037 -0.190 0.000 0.651 88 A CB 0.914 19.436 19.000 -0.796 0.000 1.296 88 A HN 0.538 nan 8.150 nan 0.000 0.431 89 T N 1.554 115.962 114.554 -0.244 0.000 2.771 89 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 89 T C -1.179 173.283 174.700 -0.397 0.000 0.954 89 T CA 0.642 62.604 62.100 -0.229 0.000 1.045 89 T CB -0.189 68.535 68.868 -0.240 0.000 0.917 89 T HN 0.320 nan 8.240 nan 0.000 0.484 90 Y N 2.473 122.611 120.300 -0.269 0.000 2.328 90 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 90 Y C -0.315 175.520 175.900 -0.109 0.000 1.008 90 Y CA -0.904 57.136 58.100 -0.101 0.000 1.129 90 Y CB 0.788 39.222 38.460 -0.043 0.000 1.185 90 Y HN 0.570 nan 8.280 nan 0.000 0.476 91 Y N 1.657 122.155 120.300 0.331 0.000 2.429 91 Y HA 0.517 5.067 4.550 -0.000 0.000 0.342 91 Y C 0.147 176.115 175.900 0.114 0.000 1.004 91 Y CA -1.495 56.764 58.100 0.264 0.000 1.075 91 Y CB 1.255 39.914 38.460 0.332 0.000 1.214 91 Y HN 0.687 nan 8.280 nan 0.000 0.455 92 c N 0.789 119.386 118.600 -0.005 0.000 2.405 92 c HA 0.990 5.560 4.570 -0.000 0.000 0.365 92 c C 0.025 173.943 174.090 -0.287 0.000 1.233 92 c CA -0.831 55.211 56.329 -0.478 0.000 2.230 92 c CB 0.011 41.976 42.510 -0.909 0.000 2.443 92 c HN 0.993 nan 8.230 nan 0.000 0.556 93 A N 1.748 124.346 122.820 -0.371 0.000 2.491 93 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 93 A C -0.298 177.100 177.584 -0.310 0.000 1.047 93 A CA 0.270 51.995 52.037 -0.521 0.000 0.735 93 A CB 0.657 18.877 19.000 -1.300 0.000 1.281 93 A HN 1.878 nan 8.150 nan 0.000 0.398 94 G N 0.752 109.423 108.800 -0.215 0.000 2.356 94 G HA2 0.612 4.572 3.960 -0.000 0.000 0.322 94 G HA3 0.612 4.572 3.960 -0.000 0.000 0.322 94 G C -1.155 173.837 174.900 0.153 0.000 1.125 94 G CA -0.348 44.690 45.100 -0.103 0.000 0.885 94 G HN 0.562 nan 8.290 nan 0.000 0.467 95 L N 1.128 122.514 121.223 0.271 0.000 2.401 95 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 95 L C 0.208 177.138 176.870 0.099 0.000 0.991 95 L CA -0.599 54.356 54.840 0.191 0.000 0.818 95 L CB 2.123 44.213 42.059 0.051 0.000 1.321 95 L HN 0.397 nan 8.230 nan 0.000 0.413 96 L N 2.270 123.389 121.223 -0.172 0.000 2.453 96 L HA -0.036 4.304 4.340 -0.000 0.000 0.272 96 L C 1.087 177.913 176.870 -0.073 0.000 1.182 96 L CA 0.206 54.824 54.840 -0.370 0.000 0.858 96 L CB 0.592 42.423 42.059 -0.380 0.000 1.120 96 L HN 0.783 nan 8.230 nan 0.000 0.474 97 W N 2.492 123.687 121.300 -0.174 0.000 2.363 97 W HA -0.260 4.399 4.660 -0.000 0.000 0.296 97 W C 1.939 178.435 176.519 -0.038 0.000 1.212 97 W CA 1.403 58.709 57.345 -0.065 0.000 1.260 97 W CB -0.009 29.511 29.460 0.100 0.000 1.131 97 W HN 0.683 nan 8.180 nan 0.000 0.530 98 Y N 2.043 122.330 120.300 -0.021 0.000 2.263 98 Y HA -0.220 4.330 4.550 0.000 0.000 0.292 98 Y C 1.783 177.590 175.900 -0.155 0.000 1.130 98 Y CA 2.889 60.942 58.100 -0.078 0.000 1.179 98 Y CB -0.234 38.193 38.460 -0.056 0.000 0.998 98 Y HN 0.137 nan 8.280 nan 0.000 0.532 99 D N -2.909 117.397 120.400 -0.158 0.000 2.757 99 D HA 0.214 4.854 4.640 -0.000 0.000 0.142 99 D C 0.944 177.150 176.300 -0.156 0.000 1.491 99 D CA 0.677 54.544 54.000 -0.223 0.000 1.531 99 D CB -0.712 40.043 40.800 -0.075 0.000 1.709 99 D HN 0.206 nan 8.370 nan 0.000 0.246 100 A N 0.689 123.533 122.820 0.040 0.000 2.969 100 A HA 0.175 4.495 4.320 -0.000 0.000 0.252 100 A C 1.098 178.788 177.584 0.177 0.000 1.377 100 A CA 1.049 53.142 52.037 0.094 0.000 0.859 100 A CB -2.446 16.603 19.000 0.082 0.000 1.077 100 A HN 1.179 nan 8.150 nan 0.000 0.671 101 G N -0.222 108.678 108.800 0.165 0.000 2.178 101 G HA2 0.457 4.417 3.960 -0.000 0.000 0.244 101 G HA3 0.457 4.417 3.960 -0.000 0.000 0.244 101 G C 0.115 175.181 174.900 0.275 0.000 1.213 101 G CA 1.018 46.258 45.100 0.233 0.000 0.912 101 G HN 1.677 nan 8.290 nan 0.000 0.474 102 S N 2.191 118.033 115.700 0.235 0.000 2.733 102 S HA 0.554 5.024 4.470 -0.000 0.000 0.294 102 S C -1.109 173.620 174.600 0.215 0.000 1.149 102 S CA -0.759 57.564 58.200 0.204 0.000 1.034 102 S CB 0.409 63.635 63.200 0.044 0.000 1.015 102 S HN 0.505 nan 8.310 nan 0.000 0.486 103 W N 2.578 123.865 121.300 -0.022 0.000 2.578 103 W HA 0.695 5.355 4.660 -0.000 0.000 0.346 103 W C 0.915 177.452 176.519 0.031 0.000 1.075 103 W CA -0.685 56.657 57.345 -0.005 0.000 1.233 103 W CB 0.532 29.952 29.460 -0.066 0.000 1.358 103 W HN 0.782 nan 8.180 nan 0.000 0.574 104 G N 1.116 110.086 108.800 0.284 0.000 2.611 104 G HA2 0.166 4.126 3.960 -0.000 0.000 0.273 104 G HA3 0.166 4.126 3.960 -0.000 0.000 0.273 104 G C 0.720 175.819 174.900 0.333 0.000 1.305 104 G CA -0.315 44.916 45.100 0.219 0.000 1.010 104 G HN 0.516 nan 8.290 nan 0.000 0.509 105 Q N -0.414 119.515 119.800 0.214 0.000 2.435 105 Q HA 0.206 4.546 4.340 -0.000 0.000 0.207 105 Q C 0.895 177.031 176.000 0.226 0.000 0.956 105 Q CA 1.033 56.959 55.803 0.205 0.000 0.917 105 Q CB -0.476 28.320 28.738 0.098 0.000 0.997 105 Q HN 1.856 nan 8.270 nan 0.000 0.497 106 G N 0.363 109.246 108.800 0.138 0.000 2.777 106 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 106 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 106 G C -1.039 173.772 174.900 -0.148 0.000 1.177 106 G CA -0.082 44.843 45.100 -0.292 0.000 0.775 106 G HN 0.371 nan 8.290 nan 0.000 0.613 107 T N 1.330 115.796 114.554 -0.147 0.000 2.879 107 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 107 T C -0.040 174.633 174.700 -0.046 0.000 0.993 107 T CA -0.486 61.576 62.100 -0.064 0.000 0.975 107 T CB 1.115 69.970 68.868 -0.022 0.000 0.981 107 T HN 1.517 nan 8.240 nan 0.000 0.439 108 L N 6.500 127.693 121.223 -0.051 0.000 2.410 108 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 108 L C -0.848 176.020 176.870 -0.003 0.000 1.152 108 L CA 0.265 55.093 54.840 -0.019 0.000 0.855 108 L CB 0.730 42.761 42.059 -0.046 0.000 1.129 108 L HN 0.462 nan 8.230 nan 0.000 0.463 109 V N 4.567 124.520 119.914 0.065 0.000 2.409 109 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 109 V C 0.065 176.191 176.094 0.053 0.000 1.020 109 V CA -0.555 61.742 62.300 -0.004 0.000 0.848 109 V CB 1.597 33.324 31.823 -0.159 0.000 0.990 109 V HN 0.859 nan 8.190 nan 0.000 0.430 110 T N 4.613 119.179 114.554 0.019 0.000 2.767 110 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 110 T C -0.162 174.591 174.700 0.089 0.000 0.973 110 T CA -0.282 61.860 62.100 0.070 0.000 0.996 110 T CB 1.439 70.325 68.868 0.029 0.000 0.927 110 T HN 0.341 nan 8.240 nan 0.000 0.456 111 V N 3.717 123.701 119.914 0.118 0.000 2.333 111 V HA 0.692 4.812 4.120 -0.000 0.000 0.274 111 V C 0.144 176.317 176.094 0.132 0.000 1.028 111 V CA -0.259 62.101 62.300 0.101 0.000 0.851 111 V CB 0.873 32.747 31.823 0.086 0.000 1.000 111 V HN 0.938 nan 8.190 nan 0.000 0.456 112 S N 3.452 119.237 115.700 0.141 0.000 2.558 112 S HA 0.631 5.101 4.470 -0.000 0.000 0.277 112 S C 0.352 175.020 174.600 0.112 0.000 1.143 112 S CA 0.249 58.541 58.200 0.153 0.000 0.865 112 S CB 1.904 65.285 63.200 0.302 0.000 1.102 112 S HN 0.900 nan 8.310 nan 0.000 0.454 113 A N 2.125 124.972 122.820 0.046 0.000 2.275 113 A HA 0.704 5.023 4.320 -0.000 0.000 0.212 113 A C 1.053 178.628 177.584 -0.016 0.000 1.201 113 A CA 0.630 52.679 52.037 0.020 0.000 0.843 113 A CB -0.666 18.332 19.000 -0.003 0.000 0.873 113 A HN 1.330 nan 8.150 nan 0.000 0.492 114 A N 0.994 123.766 122.820 -0.081 0.000 2.386 114 A HA 0.457 4.777 4.320 -0.000 0.000 0.248 114 A C 0.530 178.048 177.584 -0.110 0.000 1.082 114 A CA -0.254 51.623 52.037 -0.267 0.000 0.789 114 A CB 0.075 18.608 19.000 -0.778 0.000 1.025 114 A HN 0.585 nan 8.150 nan 0.000 0.490 115 K N 1.058 121.400 120.400 -0.097 0.000 2.218 115 K HA 0.351 4.671 4.320 -0.000 0.000 0.276 115 K C -0.554 176.186 176.600 0.232 0.000 1.022 115 K CA -0.231 56.094 56.287 0.063 0.000 0.946 115 K CB 0.359 32.878 32.500 0.032 0.000 1.000 115 K HN 0.431 nan 8.250 nan 0.000 0.468 116 T N 2.745 117.467 114.554 0.279 0.000 2.902 116 T HA 0.066 4.416 4.350 -0.000 0.000 0.301 116 T C -0.488 174.372 174.700 0.267 0.000 1.012 116 T CA 0.168 62.466 62.100 0.331 0.000 1.151 116 T CB 0.342 69.335 68.868 0.208 0.000 0.946 116 T HN 0.626 nan 8.240 nan 0.000 0.542 117 T N 2.576 117.329 114.554 0.333 0.000 2.928 117 T HA 0.604 4.953 4.350 -0.000 0.000 0.296 117 T C -0.077 174.752 174.700 0.215 0.000 1.000 117 T CA -0.722 61.515 62.100 0.228 0.000 0.989 117 T CB 1.525 70.502 68.868 0.182 0.000 1.005 117 T HN 0.738 nan 8.240 nan 0.000 0.442 118 A N 4.871 127.783 122.820 0.153 0.000 2.371 118 A HA 0.721 5.041 4.320 -0.000 0.000 0.257 118 A C -2.197 175.385 177.584 -0.003 0.000 1.089 118 A CA -1.312 50.777 52.037 0.087 0.000 0.794 118 A CB -0.184 18.873 19.000 0.095 0.000 1.029 118 A HN 0.542 nan 8.150 nan 0.000 0.488 119 P HA 0.253 nan 4.420 nan 0.000 0.276 119 P C -0.518 176.714 177.300 -0.113 0.000 1.244 119 P CA -0.269 62.794 63.100 -0.062 0.000 0.801 119 P CB 1.024 32.626 31.700 -0.162 0.000 1.006 120 S N 0.234 115.832 115.700 -0.168 0.000 2.508 120 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 120 S C -0.092 174.159 174.600 -0.581 0.000 1.192 120 S CA -0.562 57.405 58.200 -0.389 0.000 1.070 120 S CB 0.618 63.542 63.200 -0.460 0.000 1.004 120 S HN 0.193 nan 8.310 nan 0.000 0.493 121 V N 4.596 124.190 119.914 -0.533 0.000 2.378 121 V HA 0.412 4.532 4.120 -0.000 0.000 0.288 121 V C -1.392 174.500 176.094 -0.337 0.000 1.016 121 V CA -0.646 61.429 62.300 -0.375 0.000 0.840 121 V CB 0.512 32.209 31.823 -0.209 0.000 0.994 121 V HN 0.764 nan 8.190 nan 0.000 0.431 122 Y N 6.193 126.508 120.300 0.025 0.000 2.393 122 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 122 Y C -2.192 173.741 175.900 0.056 0.000 0.988 122 Y CA -3.313 54.810 58.100 0.039 0.000 1.078 122 Y CB 1.901 40.387 38.460 0.044 0.000 1.203 122 Y HN 0.410 nan 8.280 nan 0.000 0.453 123 P HA 0.256 nan 4.420 nan 0.000 0.279 123 P C -0.932 176.475 177.300 0.178 0.000 1.239 123 P CA -0.211 63.003 63.100 0.191 0.000 0.789 123 P CB 1.408 33.214 31.700 0.175 0.000 0.933 124 L N 2.429 123.755 121.223 0.173 0.000 2.313 124 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 124 L C 0.602 177.522 176.870 0.083 0.000 1.028 124 L CA -0.753 54.160 54.840 0.122 0.000 0.871 124 L CB 1.007 43.139 42.059 0.120 0.000 1.242 124 L HN 0.351 nan 8.230 nan 0.000 0.434 125 A N 5.347 128.220 122.820 0.089 0.000 2.301 125 A HA 0.806 5.126 4.320 -0.000 0.000 0.312 125 A C -2.238 175.379 177.584 0.056 0.000 1.182 125 A CA -1.314 50.777 52.037 0.090 0.000 0.826 125 A CB 0.300 19.411 19.000 0.185 0.000 1.134 125 A HN 0.402 nan 8.150 nan 0.000 0.501 126 P HA 0.282 nan 4.420 nan 0.000 0.272 126 P C 0.181 177.523 177.300 0.071 0.000 1.223 126 P CA -0.134 62.974 63.100 0.014 0.000 0.784 126 P CB 0.760 32.437 31.700 -0.038 0.000 0.923 127 V N 0.212 120.154 119.914 0.047 0.000 2.924 127 V HA 0.028 4.148 4.120 -0.000 0.000 0.305 127 V C 1.523 177.657 176.094 0.067 0.000 1.073 127 V CA -0.209 62.123 62.300 0.054 0.000 1.098 127 V CB -0.253 31.590 31.823 0.033 0.000 1.000 127 V HN 0.691 nan 8.190 nan 0.000 0.484 128 C N 3.512 122.852 119.300 0.068 0.000 2.401 128 C HA -0.042 4.418 4.460 -0.000 0.000 0.276 128 C C 2.772 177.796 174.990 0.057 0.000 1.233 128 C CA 1.782 60.842 59.018 0.070 0.000 1.753 128 C CB -1.780 25.991 27.740 0.052 0.000 2.029 128 C HN 1.183 nan 8.230 nan 0.000 0.478 129 G N -0.732 108.093 108.800 0.041 0.000 2.470 129 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 129 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 129 G C 0.481 175.400 174.900 0.032 0.000 1.121 129 G CA 0.832 45.952 45.100 0.032 0.000 0.766 129 G HN 0.466 nan 8.290 nan 0.000 0.553 134 T N -0.380 114.205 114.554 0.053 0.000 3.086 134 T HA 0.560 4.910 4.350 -0.000 0.000 0.250 134 T C 1.181 175.901 174.700 0.033 0.000 1.074 134 T CA 0.410 62.535 62.100 0.042 0.000 0.988 134 T CB 0.228 69.115 68.868 0.032 0.000 0.988 134 T HN 0.658 nan 8.240 nan 0.000 0.530 135 G N 1.162 109.981 108.800 0.031 0.000 2.583 135 G HA2 0.435 4.395 3.960 -0.000 0.000 0.280 135 G HA3 0.435 4.395 3.960 -0.000 0.000 0.280 135 G C 1.013 175.928 174.900 0.024 0.000 1.376 135 G CA -0.032 45.081 45.100 0.023 0.000 1.043 135 G HN 0.295 nan 8.290 nan 0.000 0.538 136 S N -1.545 114.165 115.700 0.016 0.000 2.446 136 S HA 0.168 4.638 4.470 -0.000 0.000 0.225 136 S C 1.069 175.677 174.600 0.013 0.000 1.016 136 S CA 0.544 58.754 58.200 0.016 0.000 0.943 136 S CB 0.021 63.227 63.200 0.011 0.000 0.786 136 S HN 0.333 nan 8.310 nan 0.000 0.508 137 S N 0.163 115.866 115.700 0.005 0.000 2.648 137 S HA 0.777 5.247 4.470 -0.000 0.000 0.305 137 S C -1.002 173.588 174.600 -0.017 0.000 1.094 137 S CA -0.632 57.562 58.200 -0.010 0.000 0.983 137 S CB 2.037 65.224 63.200 -0.022 0.000 1.101 137 S HN 0.311 nan 8.310 nan 0.000 0.514 138 V N 1.387 121.271 119.914 -0.050 0.000 2.925 138 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 138 V C -1.052 174.938 176.094 -0.174 0.000 1.104 138 V CA -0.199 62.048 62.300 -0.088 0.000 0.954 138 V CB 2.367 34.153 31.823 -0.061 0.000 1.022 138 V HN 0.916 nan 8.190 nan 0.000 0.427 139 T N 7.128 121.578 114.554 -0.173 0.000 2.823 139 T HA 0.770 5.120 4.350 -0.000 0.000 0.279 139 T C -0.795 173.747 174.700 -0.264 0.000 0.998 139 T CA -0.177 61.803 62.100 -0.199 0.000 0.994 139 T CB 1.259 70.069 68.868 -0.097 0.000 0.960 139 T HN 0.486 nan 8.240 nan 0.000 0.448 140 L N 1.501 122.520 121.223 -0.341 0.000 2.279 140 L HA 0.980 5.320 4.340 -0.000 0.000 0.262 140 L C 0.643 177.413 176.870 -0.166 0.000 1.019 140 L CA -0.529 54.119 54.840 -0.320 0.000 0.823 140 L CB 1.936 43.684 42.059 -0.518 0.000 1.358 140 L HN 0.843 nan 8.230 nan 0.000 0.432 141 G N -1.384 107.448 108.800 0.054 0.000 2.645 141 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 141 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 141 G C -2.158 173.022 174.900 0.467 0.000 1.415 141 G CA -0.419 44.855 45.100 0.290 0.000 0.785 141 G HN 0.620 nan 8.290 nan 0.000 0.483 142 C N -0.640 118.918 119.300 0.429 0.000 2.783 142 C HA 0.712 5.172 4.460 -0.000 0.000 0.312 142 C C -0.911 174.182 174.990 0.172 0.000 1.182 142 C CA -0.562 58.590 59.018 0.224 0.000 1.432 142 C CB 1.011 28.748 27.740 -0.005 0.000 1.933 142 C HN 0.801 nan 8.230 nan 0.000 0.473 143 L N 4.101 125.416 121.223 0.152 0.000 2.325 143 L HA 0.768 5.108 4.340 -0.000 0.000 0.281 143 L C -0.828 176.097 176.870 0.090 0.000 1.004 143 L CA 0.026 54.963 54.840 0.161 0.000 0.823 143 L CB 1.434 43.626 42.059 0.223 0.000 1.236 143 L HN 0.496 nan 8.230 nan 0.000 0.415 144 V N 5.568 125.532 119.914 0.084 0.000 2.311 144 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 144 V C -0.076 176.114 176.094 0.161 0.000 1.022 144 V CA -0.604 61.715 62.300 0.032 0.000 0.830 144 V CB 0.935 32.749 31.823 -0.014 0.000 1.012 144 V HN 0.754 nan 8.190 nan 0.000 0.452 145 K N 3.164 123.616 120.400 0.088 0.000 2.316 145 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 145 K C 0.611 177.290 176.600 0.131 0.000 0.934 145 K CA 0.147 56.522 56.287 0.146 0.000 0.802 145 K CB 1.761 34.376 32.500 0.192 0.000 1.171 145 K HN 0.865 nan 8.250 nan 0.000 0.426 146 G N 2.889 111.751 108.800 0.103 0.000 2.204 146 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 146 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 146 G C -0.873 174.090 174.900 0.105 0.000 1.062 146 G CA 0.676 45.816 45.100 0.068 0.000 0.798 146 G HN 0.633 nan 8.290 nan 0.000 0.496 147 Y N -1.987 118.336 120.300 0.038 0.000 2.549 147 Y HA 0.893 5.443 4.550 0.000 0.000 0.339 147 Y C -0.514 175.541 175.900 0.257 0.000 1.053 147 Y CA -3.211 54.873 58.100 -0.028 0.000 1.105 147 Y CB 1.528 39.755 38.460 -0.389 0.000 1.258 147 Y HN 0.458 nan 8.280 nan 0.000 0.478 148 F N 3.199 123.295 119.950 0.243 0.000 2.654 148 F HA 0.618 5.145 4.527 0.000 0.000 0.314 148 F C -3.017 173.038 175.800 0.424 0.000 1.116 148 F CA -2.110 56.086 58.000 0.327 0.000 1.017 148 F CB 2.343 41.444 39.000 0.168 0.000 1.285 148 F HN 0.458 nan 8.300 nan 0.000 0.448 149 P HA 0.222 nan 4.420 nan 0.000 0.297 149 P C -0.947 176.286 177.300 -0.112 0.000 1.307 149 P CA -0.261 62.366 63.100 -0.788 0.000 0.773 149 P CB 1.084 32.349 31.700 -0.725 0.000 1.265 150 E N 0.240 120.238 120.200 -0.338 0.000 2.408 150 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 150 E C -1.731 174.799 176.600 -0.117 0.000 1.110 150 E CA -0.847 55.426 56.400 -0.212 0.000 0.929 150 E CB -0.355 29.092 29.700 -0.421 0.000 0.971 150 E HN 0.446 nan 8.360 nan 0.000 0.438 151 P HA 0.275 nan 4.420 nan 0.000 0.292 151 P C -0.734 176.542 177.300 -0.040 0.000 1.304 151 P CA -0.551 62.514 63.100 -0.058 0.000 0.848 151 P CB 1.103 32.758 31.700 -0.075 0.000 1.260 152 V N -3.391 116.435 119.914 -0.148 0.000 2.919 152 V HA 0.846 4.966 4.120 -0.000 0.000 0.316 152 V C -0.106 175.901 176.094 -0.146 0.000 1.077 152 V CA -0.705 61.465 62.300 -0.216 0.000 0.977 152 V CB 1.056 32.584 31.823 -0.492 0.000 1.039 152 V HN 0.774 nan 8.190 nan 0.000 0.441 153 T N 1.473 115.945 114.554 -0.136 0.000 2.888 153 T HA 0.817 5.167 4.350 -0.000 0.000 0.284 153 T C -0.671 173.943 174.700 -0.143 0.000 1.017 153 T CA -0.543 61.490 62.100 -0.113 0.000 1.022 153 T CB 1.767 70.581 68.868 -0.089 0.000 1.013 153 T HN 1.104 nan 8.240 nan 0.000 0.465 163 S N -0.641 115.087 115.700 0.047 0.000 3.476 163 S HA -0.154 4.316 4.470 -0.000 0.000 0.309 163 S C 1.238 175.853 174.600 0.025 0.000 1.222 163 S CA 1.843 60.054 58.200 0.019 0.000 0.922 163 S CB -1.384 61.826 63.200 0.018 0.000 1.023 163 S HN 1.147 nan 8.310 nan 0.000 0.591 164 G N -0.329 108.500 108.800 0.048 0.000 2.194 164 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 164 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 164 G C 0.869 175.801 174.900 0.053 0.000 0.987 164 G CA 0.870 45.998 45.100 0.046 0.000 0.635 164 G HN 1.652 nan 8.290 nan 0.000 0.520 165 S N -0.994 114.740 115.700 0.058 0.000 2.489 165 S HA 0.405 4.875 4.470 -0.000 0.000 0.228 165 S C 0.934 175.564 174.600 0.051 0.000 0.995 165 S CA 1.088 59.316 58.200 0.047 0.000 0.934 165 S CB 0.298 63.524 63.200 0.043 0.000 0.771 165 S HN 1.072 nan 8.310 nan 0.000 0.522 166 L N 2.872 124.144 121.223 0.082 0.000 2.283 166 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 166 L C 0.682 177.590 176.870 0.063 0.000 1.033 166 L CA -0.022 54.855 54.840 0.060 0.000 0.848 166 L CB 1.092 43.201 42.059 0.084 0.000 1.226 166 L HN 0.304 nan 8.230 nan 0.000 0.429 167 S N 0.326 116.034 115.700 0.014 0.000 2.670 167 S HA 0.265 4.735 4.470 -0.000 0.000 0.241 167 S C 0.742 175.312 174.600 -0.051 0.000 1.077 167 S CA -0.161 58.043 58.200 0.007 0.000 0.899 167 S CB 0.002 63.207 63.200 0.009 0.000 0.835 167 S HN 0.473 nan 8.310 nan 0.000 0.481 168 S N 1.676 117.337 115.700 -0.065 0.000 2.576 168 S HA 0.620 5.089 4.470 -0.000 0.000 0.276 168 S C 0.802 175.310 174.600 -0.154 0.000 1.339 168 S CA 0.275 58.417 58.200 -0.096 0.000 1.039 168 S CB 0.356 63.514 63.200 -0.070 0.000 0.902 168 S HN 1.287 nan 8.310 nan 0.000 0.516 172 H N 1.803 120.824 119.070 -0.081 0.000 2.800 172 H HA 0.523 5.079 4.556 0.000 0.000 0.322 172 H C -0.715 174.424 175.328 -0.315 0.000 0.979 172 H CA -0.374 55.514 56.048 -0.267 0.000 1.277 172 H CB 2.212 31.750 29.762 -0.374 0.000 1.484 172 H HN 0.580 nan 8.280 nan 0.000 0.512 173 T N 4.911 119.347 114.554 -0.197 0.000 2.758 173 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 173 T C 0.179 174.754 174.700 -0.209 0.000 0.981 173 T CA -0.454 61.602 62.100 -0.073 0.000 0.965 173 T CB 0.192 69.079 68.868 0.031 0.000 0.927 173 T HN 0.182 nan 8.240 nan 0.000 0.448 174 F N 3.510 123.533 119.950 0.122 0.000 2.377 174 F HA 0.432 4.959 4.527 0.000 0.000 0.328 174 F C -1.738 174.117 175.800 0.091 0.000 1.094 174 F CA -2.513 55.546 58.000 0.098 0.000 1.093 174 F CB 0.293 39.347 39.000 0.091 0.000 1.214 174 F HN 0.334 nan 8.300 nan 0.000 0.518 175 P HA 0.126 nan 4.420 nan 0.000 0.266 175 P C -0.857 176.568 177.300 0.209 0.000 1.195 175 P CA -0.187 63.023 63.100 0.182 0.000 0.768 175 P CB 0.436 32.228 31.700 0.154 0.000 0.838 176 A N 2.878 125.811 122.820 0.189 0.000 2.366 176 A HA 0.384 4.704 4.320 -0.000 0.000 0.249 176 A C -0.212 177.518 177.584 0.243 0.000 1.084 176 A CA -0.138 52.037 52.037 0.229 0.000 0.794 176 A CB 0.158 19.295 19.000 0.228 0.000 1.034 176 A HN 0.381 nan 8.150 nan 0.000 0.491 177 V N 2.073 122.119 119.914 0.220 0.000 2.555 177 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 177 V C -0.437 175.701 176.094 0.073 0.000 1.038 177 V CA -0.560 61.827 62.300 0.145 0.000 0.887 177 V CB 1.351 33.221 31.823 0.078 0.000 0.991 177 V HN 0.805 nan 8.190 nan 0.000 0.434 178 L N 4.404 125.604 121.223 -0.038 0.000 2.275 178 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 178 L C -0.399 176.350 176.870 -0.201 0.000 1.046 178 L CA 0.482 55.119 54.840 -0.338 0.000 0.805 178 L CB 1.244 43.040 42.059 -0.439 0.000 1.193 178 L HN 0.858 nan 8.230 nan 0.000 0.426 179 Q N 3.797 123.466 119.800 -0.219 0.000 2.284 179 Q HA 0.584 4.924 4.340 -0.000 0.000 0.269 179 Q C -0.779 175.131 176.000 -0.151 0.000 1.026 179 Q CA -0.362 55.357 55.803 -0.139 0.000 0.831 179 Q CB 1.648 30.336 28.738 -0.084 0.000 1.322 179 Q HN 0.967 nan 8.270 nan 0.000 0.419 184 L N 0.602 121.669 121.223 -0.261 0.000 2.422 184 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 184 L C -0.989 175.688 176.870 -0.322 0.000 0.984 184 L CA -0.905 53.836 54.840 -0.165 0.000 0.819 184 L CB 1.957 43.961 42.059 -0.091 0.000 1.330 184 L HN -0.191 nan 8.230 nan 0.000 0.410 185 Y N 0.283 120.383 120.300 -0.333 0.000 2.376 185 Y HA 0.575 5.125 4.550 0.000 0.000 0.325 185 Y C 0.363 176.009 175.900 -0.424 0.000 1.199 185 Y CA -0.337 57.467 58.100 -0.493 0.000 1.206 185 Y CB 2.160 40.020 38.460 -0.999 0.000 1.229 185 Y HN 0.374 nan 8.280 nan 0.000 0.480 186 T N 4.184 118.754 114.554 0.026 0.000 2.886 186 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 186 T C -1.462 173.368 174.700 0.216 0.000 1.012 186 T CA -0.684 61.497 62.100 0.134 0.000 0.982 186 T CB 1.149 70.075 68.868 0.097 0.000 1.018 186 T HN 0.556 nan 8.240 nan 0.000 0.451 187 L N 2.477 123.867 121.223 0.280 0.000 2.371 187 L HA 0.893 5.233 4.340 -0.000 0.000 0.262 187 L C -0.597 176.401 176.870 0.213 0.000 1.006 187 L CA -0.473 54.519 54.840 0.254 0.000 0.818 187 L CB 2.019 44.248 42.059 0.283 0.000 1.354 187 L HN 0.788 nan 8.230 nan 0.000 0.415 188 S N 1.740 117.588 115.700 0.246 0.000 2.599 188 S HA 0.813 5.283 4.470 -0.000 0.000 0.294 188 S C -0.798 174.052 174.600 0.417 0.000 1.094 188 S CA -0.657 57.700 58.200 0.263 0.000 0.931 188 S CB 1.826 65.124 63.200 0.164 0.000 1.093 188 S HN 0.725 nan 8.310 nan 0.000 0.488 189 S N 0.671 116.617 115.700 0.411 0.000 2.540 189 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 189 S C -0.782 174.144 174.600 0.542 0.000 1.123 189 S CA -0.487 58.017 58.200 0.508 0.000 0.907 189 S CB 1.346 64.825 63.200 0.465 0.000 1.081 189 S HN 1.351 nan 8.310 nan 0.000 0.476 190 S N 2.351 118.318 115.700 0.445 0.000 2.578 190 S HA 0.868 5.338 4.470 -0.000 0.000 0.301 190 S C -0.843 173.685 174.600 -0.120 0.000 1.091 190 S CA -0.723 57.595 58.200 0.198 0.000 1.032 190 S CB 1.586 64.934 63.200 0.246 0.000 1.064 190 S HN 1.046 nan 8.310 nan 0.000 0.508 191 V N 1.484 121.125 119.914 -0.455 0.000 2.760 191 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 191 V C -1.127 174.698 176.094 -0.447 0.000 1.077 191 V CA -0.112 61.790 62.300 -0.663 0.000 0.910 191 V CB 2.228 33.224 31.823 -1.379 0.000 1.008 191 V HN 1.146 nan 8.190 nan 0.000 0.424 192 T N 6.088 120.453 114.554 -0.316 0.000 2.807 192 T HA 0.726 5.076 4.350 -0.000 0.000 0.279 192 T C -0.545 174.037 174.700 -0.196 0.000 0.993 192 T CA -0.301 61.669 62.100 -0.217 0.000 0.970 192 T CB 1.404 70.200 68.868 -0.119 0.000 0.950 192 T HN 1.137 nan 8.240 nan 0.000 0.441 193 V N 0.355 120.166 119.914 -0.173 0.000 3.102 193 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 193 V C 0.045 176.107 176.094 -0.055 0.000 1.135 193 V CA -1.111 61.122 62.300 -0.112 0.000 1.022 193 V CB 1.538 33.293 31.823 -0.113 0.000 1.056 193 V HN 0.735 nan 8.190 nan 0.000 0.436 194 T N 1.800 116.342 114.554 -0.020 0.000 2.902 194 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 194 T C 1.280 176.006 174.700 0.042 0.000 1.012 194 T CA 1.059 63.163 62.100 0.008 0.000 1.151 194 T CB 1.086 69.962 68.868 0.013 0.000 0.946 194 T HN 1.047 nan 8.240 nan 0.000 0.542 195 S N 2.802 118.531 115.700 0.048 0.000 2.402 195 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 195 S C 1.483 176.155 174.600 0.120 0.000 1.021 195 S CA 0.970 59.228 58.200 0.096 0.000 0.974 195 S CB -0.239 63.008 63.200 0.080 0.000 0.800 195 S HN 0.882 nan 8.310 nan 0.000 0.484 199 W N 3.851 125.147 121.300 -0.007 0.000 2.739 199 W HA 0.737 5.397 4.660 -0.000 0.000 0.331 199 W C -2.860 173.660 176.519 0.002 0.000 1.049 199 W CA -1.703 55.640 57.345 -0.003 0.000 1.234 199 W CB 2.072 31.526 29.460 -0.011 0.000 1.404 199 W HN -0.029 nan 8.180 nan 0.000 0.477 203 Q N 3.019 122.847 119.800 0.047 0.000 2.368 203 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 203 Q C -0.269 175.838 176.000 0.178 0.000 0.980 203 Q CA -0.299 55.562 55.803 0.097 0.000 0.887 203 Q CB 1.469 30.270 28.738 0.104 0.000 1.221 203 Q HN 0.519 nan 8.270 nan 0.000 0.458 204 S N 2.815 118.601 115.700 0.143 0.000 2.600 204 S HA 0.512 4.982 4.470 -0.000 0.000 0.265 204 S C 0.074 174.830 174.600 0.259 0.000 1.325 204 S CA -0.478 57.851 58.200 0.215 0.000 1.002 204 S CB 0.739 64.023 63.200 0.140 0.000 0.921 204 S HN 0.532 nan 8.310 nan 0.000 0.554 205 I N 1.399 122.169 120.570 0.333 0.000 2.499 205 I HA 0.388 4.557 4.170 -0.000 0.000 0.288 205 I C -0.213 176.108 176.117 0.340 0.000 1.048 205 I CA -0.380 61.098 61.300 0.297 0.000 1.062 205 I CB 2.302 40.402 38.000 0.167 0.000 1.238 205 I HN 0.693 nan 8.210 nan 0.000 0.426 209 N N 1.933 120.416 118.700 -0.362 0.000 2.444 209 N HA 0.649 5.388 4.740 -0.000 0.000 0.262 209 N C -0.699 174.673 175.510 -0.230 0.000 0.974 209 N CA -0.517 52.403 53.050 -0.218 0.000 0.933 209 N CB 1.957 40.362 38.487 -0.138 0.000 1.137 209 N HN 0.690 nan 8.380 nan 0.000 0.498 210 V N 1.057 120.854 119.914 -0.196 0.000 2.555 210 V HA 0.848 4.968 4.120 -0.000 0.000 0.302 210 V C -0.260 175.748 176.094 -0.142 0.000 1.038 210 V CA -0.799 61.385 62.300 -0.193 0.000 0.887 210 V CB 1.444 33.139 31.823 -0.213 0.000 0.991 210 V HN 0.777 nan 8.190 nan 0.000 0.434 211 A N 2.733 125.474 122.820 -0.130 0.000 2.371 211 A HA 0.689 5.008 4.320 -0.000 0.000 0.311 211 A C -0.770 176.775 177.584 -0.066 0.000 1.068 211 A CA -0.506 51.478 52.037 -0.088 0.000 0.744 211 A CB 1.027 19.979 19.000 -0.080 0.000 1.239 211 A HN 0.987 nan 8.150 nan 0.000 0.435 212 H N 4.202 123.173 119.070 -0.164 0.000 2.645 212 H HA 0.281 4.837 4.556 -0.000 0.000 0.257 212 H C -2.182 173.083 175.328 -0.105 0.000 1.269 212 H CA -1.969 53.976 56.048 -0.171 0.000 1.409 212 H CB 1.333 30.993 29.762 -0.171 0.000 1.434 212 H HN 0.374 nan 8.280 nan 0.000 0.505 213 P HA -0.151 nan 4.420 nan 0.000 0.216 213 P C 1.401 178.511 177.300 -0.316 0.000 1.150 213 P CA 1.548 64.512 63.100 -0.226 0.000 0.843 213 P CB 0.215 31.813 31.700 -0.171 0.000 0.787 214 A N -0.073 122.410 122.820 -0.561 0.000 1.972 214 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 214 A C 2.084 179.502 177.584 -0.278 0.000 1.169 214 A CA 2.154 53.939 52.037 -0.419 0.000 0.635 214 A CB -1.247 17.481 19.000 -0.453 0.000 0.810 214 A HN 0.365 nan 8.150 nan 0.000 0.446 215 S N -2.388 113.131 115.700 -0.303 0.000 2.554 215 S HA 0.302 4.772 4.470 -0.000 0.000 0.226 215 S C 0.542 175.132 174.600 -0.015 0.000 0.980 215 S CA 0.679 58.870 58.200 -0.015 0.000 0.939 215 S CB -0.189 63.137 63.200 0.210 0.000 0.832 215 S HN 0.708 nan 8.310 nan 0.000 0.486 216 S N 0.839 116.497 115.700 -0.070 0.000 3.587 216 S HA -0.133 4.337 4.470 -0.000 0.000 0.337 216 S C 0.100 174.689 174.600 -0.019 0.000 1.119 216 S CA 1.074 59.246 58.200 -0.046 0.000 0.976 216 S CB -2.253 60.927 63.200 -0.033 0.000 0.922 216 S HN 0.787 nan 8.310 nan 0.000 0.503 217 T N 1.894 116.449 114.554 0.001 0.000 2.855 217 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 217 T C -0.067 174.627 174.700 -0.011 0.000 1.007 217 T CA -0.618 61.488 62.100 0.010 0.000 1.009 217 T CB 1.603 70.497 68.868 0.043 0.000 0.983 217 T HN 0.190 nan 8.240 nan 0.000 0.455 218 K N 1.513 121.896 120.400 -0.027 0.000 2.422 218 K HA 0.767 5.087 4.320 -0.000 0.000 0.251 218 K C -1.481 175.088 176.600 -0.052 0.000 0.933 218 K CA -0.897 55.362 56.287 -0.046 0.000 0.798 218 K CB 2.592 35.065 32.500 -0.045 0.000 1.238 218 K HN 0.269 nan 8.250 nan 0.000 0.428 219 V N 1.769 121.639 119.914 -0.074 0.000 2.638 219 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 219 V C -1.241 174.802 176.094 -0.084 0.000 1.052 219 V CA -0.903 61.352 62.300 -0.075 0.000 0.885 219 V CB 2.090 33.856 31.823 -0.095 0.000 0.999 219 V HN 0.744 nan 8.190 nan 0.000 0.424 220 D N 3.578 123.942 120.400 -0.059 0.000 2.446 220 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 220 D C -0.507 175.775 176.300 -0.031 0.000 1.137 220 D CA -0.573 53.394 54.000 -0.055 0.000 0.890 220 D CB 2.107 42.887 40.800 -0.032 0.000 1.071 220 D HN 0.307 nan 8.370 nan 0.000 0.528 221 K N 2.124 122.497 120.400 -0.045 0.000 2.292 221 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 221 K C -0.299 176.333 176.600 0.054 0.000 1.062 221 K CA -0.651 55.637 56.287 0.002 0.000 0.916 221 K CB 0.699 33.191 32.500 -0.014 0.000 1.166 221 K HN 0.042 nan 8.250 nan 0.000 0.458 222 K N 5.515 125.966 120.400 0.085 0.000 2.368 222 K HA 0.123 4.443 4.320 -0.000 0.000 0.282 222 K C 0.040 176.750 176.600 0.183 0.000 1.035 222 K CA -0.484 55.887 56.287 0.140 0.000 0.973 222 K CB 0.406 32.977 32.500 0.118 0.000 0.957 222 K HN 0.476 nan 8.250 nan 0.000 0.474 227 P HA 0.163 nan 4.420 nan 0.000 0.270 227 P C -0.245 177.141 177.300 0.143 0.000 1.223 227 P CA -0.174 63.066 63.100 0.234 0.000 0.785 227 P CB 0.771 32.409 31.700 -0.104 0.000 0.923 228 R N 0.547 121.140 120.500 0.154 0.000 2.641 228 R HA 0.497 4.837 4.340 -0.000 0.000 0.269 228 R C 0.961 177.295 176.300 0.057 0.000 1.074 228 R CA 0.674 56.830 56.100 0.093 0.000 1.133 228 R CB -0.310 30.043 30.300 0.089 0.000 1.029 228 R HN 0.893 nan 8.270 nan 0.000 0.488 229 G N 1.811 110.633 108.800 0.037 0.000 2.685 229 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.387 229 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.387 229 G C -2.593 172.310 174.900 0.006 0.000 1.324 229 G CA -1.274 43.836 45.100 0.017 0.000 0.878 229 G HN 0.463 nan 8.290 nan 0.000 0.527 230 P HA 0.424 nan 4.420 nan 0.000 0.268 230 P C 0.489 177.772 177.300 -0.027 0.000 1.204 230 P CA 0.725 63.817 63.100 -0.013 0.000 0.768 230 P CB 0.905 32.595 31.700 -0.017 0.000 0.842 231 T N 0.000 114.541 114.554 -0.021 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 231 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658