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 2nlj_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL SCKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYCARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.027 0.000 1.108 2 V N 3.193 123.103 119.914 -0.007 0.000 2.613 2 V HA -0.193 3.927 4.120 0.000 0.000 0.289 2 V C 1.540 177.628 176.094 -0.009 0.000 0.985 2 V CA 1.490 63.790 62.300 0.000 0.000 1.181 2 V CB -0.679 31.145 31.823 0.001 0.000 0.883 2 V HN 0.684 nan 8.190 nan 0.000 0.465 3 Q N 3.730 123.530 119.800 -0.001 0.000 2.245 3 Q HA 0.065 4.405 4.340 0.000 0.000 0.201 3 Q C -0.197 175.791 176.000 -0.020 0.000 0.955 3 Q CA 0.601 56.396 55.803 -0.013 0.000 0.870 3 Q CB 0.253 28.993 28.738 0.004 0.000 0.945 3 Q HN 0.517 nan 8.270 nan 0.000 0.461 4 L N 0.581 121.798 121.223 -0.009 0.000 2.381 4 L HA 0.404 4.744 4.340 0.000 0.000 0.274 4 L C -0.616 176.245 176.870 -0.015 0.000 0.988 4 L CA -0.181 54.642 54.840 -0.028 0.000 0.824 4 L CB 1.613 43.651 42.059 -0.034 0.000 1.263 4 L HN -0.056 nan 8.230 nan 0.000 0.410 5 Q N 3.232 123.014 119.800 -0.029 0.000 2.327 5 Q HA 0.768 5.108 4.340 0.000 0.000 0.270 5 Q C -1.004 174.988 176.000 -0.013 0.000 1.022 5 Q CA -0.786 55.007 55.803 -0.015 0.000 0.773 5 Q CB 1.698 30.425 28.738 -0.018 0.000 1.251 5 Q HN 0.675 nan 8.270 nan 0.000 0.457 6 Q N 2.325 122.130 119.800 0.008 0.000 2.377 6 Q HA 0.621 4.961 4.340 0.000 0.000 0.271 6 Q C -2.325 173.685 176.000 0.017 0.000 1.077 6 Q CA -2.138 53.681 55.803 0.027 0.000 0.820 6 Q CB 2.647 31.421 28.738 0.060 0.000 1.347 6 Q HN 0.647 nan 8.270 nan 0.000 0.444 7 P HA -0.019 nan 4.420 nan 0.000 0.271 7 P C 0.398 177.689 177.300 -0.015 0.000 1.216 7 P CA 0.102 63.201 63.100 -0.002 0.000 0.771 7 P CB 0.954 32.656 31.700 0.003 0.000 0.864 8 G N 2.475 111.251 108.800 -0.040 0.000 2.475 8 G HA2 0.055 4.015 3.960 0.000 0.000 0.220 8 G HA3 0.055 4.015 3.960 0.000 0.000 0.220 8 G C 0.499 175.348 174.900 -0.084 0.000 1.125 8 G CA 0.950 46.009 45.100 -0.067 0.000 0.755 8 G HN 0.909 nan 8.290 nan 0.000 0.565 9 A N -1.485 121.285 122.820 -0.083 0.000 2.612 9 A HA 0.721 5.041 4.320 0.000 0.000 0.293 9 A C -1.534 176.015 177.584 -0.059 0.000 1.075 9 A CA -0.660 51.324 52.037 -0.089 0.000 0.680 9 A CB 1.565 20.470 19.000 -0.158 0.000 1.279 9 A HN 0.016 nan 8.150 nan 0.000 0.411 10 E N 0.574 120.746 120.200 -0.046 0.000 2.321 10 E HA 0.344 4.694 4.350 0.000 0.000 0.281 10 E C -1.833 174.754 176.600 -0.022 0.000 0.910 10 E CA -0.368 56.015 56.400 -0.028 0.000 0.770 10 E CB 2.263 31.949 29.700 -0.024 0.000 1.225 10 E HN 0.606 nan 8.360 nan 0.000 0.417 11 L N 2.616 123.836 121.223 -0.005 0.000 2.307 11 L HA 0.576 4.916 4.340 0.000 0.000 0.284 11 L C -1.087 175.805 176.870 0.036 0.000 1.023 11 L CA -0.805 54.047 54.840 0.020 0.000 0.810 11 L CB 1.265 43.356 42.059 0.052 0.000 1.231 11 L HN 0.248 nan 8.230 nan 0.000 0.423 12 V N 4.543 124.485 119.914 0.047 0.000 2.709 12 V HA 0.379 4.499 4.120 0.000 0.000 0.308 12 V C -0.428 175.700 176.094 0.057 0.000 1.062 12 V CA -0.990 61.332 62.300 0.038 0.000 0.901 12 V CB 2.202 34.033 31.823 0.013 0.000 1.003 12 V HN 0.689 nan 8.190 nan 0.000 0.425 13 K N 3.974 124.402 120.400 0.046 0.000 2.185 13 K HA 0.427 4.747 4.320 0.000 0.000 0.271 13 K C -2.588 174.032 176.600 0.034 0.000 1.013 13 K CA -1.554 54.762 56.287 0.047 0.000 0.943 13 K CB 0.671 33.192 32.500 0.036 0.000 0.998 13 K HN 0.362 nan 8.250 nan 0.000 0.468 14 P HA -0.132 nan 4.420 nan 0.000 0.265 14 P C 0.692 178.000 177.300 0.014 0.000 1.187 14 P CA 1.115 64.230 63.100 0.026 0.000 0.766 14 P CB 0.442 32.157 31.700 0.025 0.000 0.820 15 G N 1.089 109.894 108.800 0.008 0.000 2.328 15 G HA2 -0.302 3.659 3.960 0.000 0.000 0.256 15 G HA3 -0.302 3.659 3.960 0.000 0.000 0.256 15 G C 0.700 175.596 174.900 -0.007 0.000 1.014 15 G CA 0.369 45.468 45.100 -0.001 0.000 0.620 15 G HN 0.854 nan 8.290 nan 0.000 0.530 16 A N -0.500 122.317 122.820 -0.003 0.000 2.251 16 A HA 0.740 5.060 4.320 0.000 0.000 0.277 16 A C 0.908 178.478 177.584 -0.024 0.000 1.313 16 A CA 1.398 53.429 52.037 -0.010 0.000 0.813 16 A CB 0.400 19.399 19.000 -0.001 0.000 1.210 16 A HN 1.958 nan 8.150 nan 0.000 0.509 17 S N -2.099 113.583 115.700 -0.031 0.000 2.626 17 S HA 0.462 4.932 4.470 0.000 0.000 0.275 17 S C -1.262 173.304 174.600 -0.057 0.000 1.175 17 S CA -0.183 57.986 58.200 -0.051 0.000 0.982 17 S CB 0.851 64.017 63.200 -0.055 0.000 1.093 17 S HN 1.675 nan 8.310 nan 0.000 0.472 18 V N 4.422 124.289 119.914 -0.078 0.000 2.881 18 V HA 0.773 4.893 4.120 0.000 0.000 0.316 18 V C -0.631 175.400 176.094 -0.105 0.000 1.070 18 V CA -0.764 61.490 62.300 -0.078 0.000 0.976 18 V CB 1.876 33.651 31.823 -0.079 0.000 1.038 18 V HN 0.929 nan 8.190 nan 0.000 0.446 19 K N 5.681 126.039 120.400 -0.070 0.000 2.507 19 K HA 0.542 4.862 4.320 0.000 0.000 0.253 19 K C -1.253 175.333 176.600 -0.023 0.000 0.969 19 K CA -0.594 55.661 56.287 -0.054 0.000 0.908 19 K CB 0.956 33.458 32.500 0.003 0.000 1.127 19 K HN 0.715 nan 8.250 nan 0.000 0.437 20 L N 2.599 123.749 121.223 -0.122 0.000 2.418 20 L HA 0.397 4.737 4.340 0.000 0.000 0.265 20 L C 0.438 177.300 176.870 -0.014 0.000 1.143 20 L CA -0.666 54.126 54.840 -0.080 0.000 0.809 20 L CB 1.415 43.378 42.059 -0.161 0.000 1.124 20 L HN 0.737 nan 8.230 nan 0.000 0.456 21 S N -0.027 115.702 115.700 0.049 0.000 2.638 21 S HA 0.640 5.110 4.470 0.000 0.000 0.302 21 S C -0.827 173.816 174.600 0.072 0.000 1.096 21 S CA -0.819 57.317 58.200 -0.106 0.000 0.953 21 S CB 2.037 65.114 63.200 -0.206 0.000 1.107 21 S HN 0.757 nan 8.310 nan 0.000 0.503 22 C N 1.557 120.802 119.300 -0.093 0.000 3.027 22 C HA 0.786 5.246 4.460 0.000 0.000 0.350 22 C C -0.100 174.800 174.990 -0.150 0.000 1.042 22 C CA 0.044 59.014 59.018 -0.079 0.000 1.350 22 C CB -0.378 27.277 27.740 -0.141 0.000 1.809 22 C HN 1.266 nan 8.230 nan 0.000 0.513 23 K N 3.092 123.423 120.400 -0.116 0.000 2.258 23 K HA 0.832 5.152 4.320 0.000 0.000 0.284 23 K C 0.174 176.730 176.600 -0.073 0.000 1.051 23 K CA 0.403 56.633 56.287 -0.094 0.000 0.923 23 K CB 1.213 33.675 32.500 -0.064 0.000 1.046 23 K HN 1.658 nan 8.250 nan 0.000 0.474 24 A N 1.418 124.197 122.820 -0.069 0.000 2.281 24 A HA 0.883 5.203 4.320 0.000 0.000 0.329 24 A C 0.250 177.800 177.584 -0.057 0.000 1.122 24 A CA 0.162 52.162 52.037 -0.062 0.000 0.850 24 A CB 0.806 19.768 19.000 -0.064 0.000 1.207 24 A HN 1.878 nan 8.150 nan 0.000 0.495 25 S N -0.801 114.862 115.700 -0.061 0.000 2.588 25 S HA 0.859 5.329 4.470 0.000 0.000 0.269 25 S C -0.055 174.488 174.600 -0.095 0.000 1.157 25 S CA 0.399 58.554 58.200 -0.075 0.000 0.824 25 S CB 0.832 63.993 63.200 -0.065 0.000 1.126 25 S HN 2.862 nan 8.310 nan 0.000 0.464 26 G N 0.427 109.141 108.800 -0.142 0.000 2.500 26 G HA2 -0.032 3.928 3.960 0.000 0.000 0.209 26 G HA3 -0.032 3.928 3.960 0.000 0.000 0.209 26 G C -1.008 173.744 174.900 -0.247 0.000 1.283 26 G CA -0.620 44.350 45.100 -0.217 0.000 0.960 26 G HN 1.157 nan 8.290 nan 0.000 0.528 27 Y N 0.980 121.168 120.300 -0.187 0.000 2.620 27 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 27 Y C 1.244 176.824 175.900 -0.534 0.000 1.186 27 Y CA 1.104 58.968 58.100 -0.393 0.000 1.467 27 Y CB 0.801 38.997 38.460 -0.440 0.000 1.262 27 Y HN 0.441 nan 8.280 nan 0.000 0.550 28 T N 5.675 119.974 114.554 -0.426 0.000 2.864 28 T HA 0.416 4.766 4.350 0.000 0.000 0.299 28 T C -0.864 173.592 174.700 -0.407 0.000 1.011 28 T CA -0.644 61.246 62.100 -0.349 0.000 0.975 28 T CB 0.037 68.809 68.868 -0.159 0.000 0.962 28 T HN 0.187 nan 8.240 nan 0.000 0.448 29 F N 0.746 120.711 119.950 0.025 0.000 2.497 29 F HA 0.463 4.990 4.527 0.000 0.000 0.331 29 F C 1.997 177.777 175.800 -0.032 0.000 1.060 29 F CA -1.225 56.774 58.000 -0.003 0.000 0.989 29 F CB 1.042 40.037 39.000 -0.009 0.000 1.245 29 F HN 0.425 nan 8.300 nan 0.000 0.486 30 T N -1.008 113.646 114.554 0.167 0.000 2.995 30 T HA -0.100 4.250 4.350 0.000 0.000 0.269 30 T C 1.711 176.402 174.700 -0.015 0.000 1.091 30 T CA 1.619 63.740 62.100 0.035 0.000 1.128 30 T CB -0.386 68.495 68.868 0.021 0.000 0.891 30 T HN 0.572 nan 8.240 nan 0.000 0.492 31 S N 0.327 116.061 115.700 0.056 0.000 2.603 31 S HA 0.091 4.561 4.470 0.000 0.000 0.220 31 S C 0.280 174.910 174.600 0.050 0.000 0.967 31 S CA -0.382 57.843 58.200 0.041 0.000 0.920 31 S CB -0.218 63.021 63.200 0.064 0.000 0.773 31 S HN 0.410 nan 8.310 nan 0.000 0.529 32 D N 1.751 122.176 120.400 0.042 0.000 2.424 32 D HA 0.217 4.857 4.640 0.000 0.000 0.244 32 D C -0.925 175.314 176.300 -0.103 0.000 1.134 32 D CA 0.341 54.376 54.000 0.057 0.000 0.881 32 D CB 0.363 41.196 40.800 0.056 0.000 1.191 32 D HN 0.412 nan 8.370 nan 0.000 0.445 33 W N 1.850 123.135 121.300 -0.024 0.000 2.666 33 W HA 0.407 5.067 4.660 0.000 0.000 0.334 33 W C -0.204 176.242 176.519 -0.122 0.000 1.051 33 W CA -0.758 56.530 57.345 -0.096 0.000 1.224 33 W CB 1.114 30.483 29.460 -0.152 0.000 1.405 33 W HN 0.070 nan 8.180 nan 0.000 0.513 34 I N 4.160 124.749 120.570 0.032 0.000 2.354 34 I HA 0.231 4.401 4.170 0.000 0.000 0.292 34 I C 0.214 176.275 176.117 -0.094 0.000 0.989 34 I CA -0.968 60.309 61.300 -0.038 0.000 1.188 34 I CB 0.546 38.517 38.000 -0.049 0.000 1.342 34 I HN 0.440 nan 8.210 nan 0.000 0.457 35 H N 4.306 123.374 119.070 -0.004 0.000 2.595 35 H HA 0.398 4.954 4.556 0.000 0.000 0.346 35 H C -1.339 173.809 175.328 -0.300 0.000 1.181 35 H CA -0.329 55.757 56.048 0.063 0.000 1.242 35 H CB 2.058 31.976 29.762 0.260 0.000 1.652 35 H HN 0.474 nan 8.280 nan 0.000 0.548 36 W N 0.687 122.016 121.300 0.048 0.000 2.781 36 W HA 0.449 5.109 4.660 0.000 0.000 0.333 36 W C -1.029 175.490 176.519 0.000 0.000 1.047 36 W CA -0.459 56.901 57.345 0.025 0.000 1.236 36 W CB 1.576 31.041 29.460 0.009 0.000 1.394 36 W HN 0.136 nan 8.180 nan 0.000 0.466 37 V N 3.156 123.254 119.914 0.307 0.000 2.604 37 V HA 0.470 4.590 4.120 0.000 0.000 0.305 37 V C -0.374 175.891 176.094 0.286 0.000 1.043 37 V CA -1.539 60.931 62.300 0.284 0.000 0.888 37 V CB 1.781 33.817 31.823 0.355 0.000 0.995 37 V HN 0.414 nan 8.190 nan 0.000 0.429 38 K N 3.643 124.129 120.400 0.144 0.000 2.206 38 K HA 0.586 4.906 4.320 0.000 0.000 0.264 38 K C -0.766 175.786 176.600 -0.079 0.000 0.967 38 K CA -0.521 55.694 56.287 -0.121 0.000 0.844 38 K CB 1.460 33.875 32.500 -0.141 0.000 1.099 38 K HN 0.774 nan 8.250 nan 0.000 0.441 39 Q N 2.731 122.429 119.800 -0.170 0.000 2.394 39 Q HA 0.302 4.642 4.340 0.000 0.000 0.261 39 Q C -1.063 174.864 176.000 -0.122 0.000 1.023 39 Q CA -0.531 55.235 55.803 -0.062 0.000 0.720 39 Q CB 1.279 30.064 28.738 0.079 0.000 1.241 39 Q HN 0.744 nan 8.270 nan 0.000 0.483 40 R N 3.193 123.641 120.500 -0.086 0.000 2.539 40 R HA 0.416 4.756 4.340 0.000 0.000 0.275 40 R C -2.608 173.671 176.300 -0.034 0.000 1.077 40 R CA -1.275 54.785 56.100 -0.067 0.000 1.097 40 R CB -1.002 29.279 30.300 -0.033 0.000 1.018 40 R HN 0.506 nan 8.270 nan 0.000 0.483 41 P HA 0.040 nan 4.420 nan 0.000 0.259 41 P C 1.109 178.409 177.300 -0.001 0.000 1.163 41 P CA 1.954 65.047 63.100 -0.012 0.000 0.760 41 P CB 0.720 32.420 31.700 -0.000 0.000 0.762 42 G N 0.493 109.293 108.800 -0.001 0.000 2.640 42 G HA2 -0.329 3.631 3.960 0.000 0.000 0.226 42 G HA3 -0.329 3.631 3.960 0.000 0.000 0.226 42 G C 0.721 175.623 174.900 0.004 0.000 1.222 42 G CA 0.472 45.575 45.100 0.004 0.000 0.729 42 G HN 0.937 nan 8.290 nan 0.000 0.516 43 H N 0.649 119.722 119.070 0.005 0.000 2.503 43 H HA 0.696 5.252 4.556 0.000 0.000 0.375 43 H C 1.532 176.866 175.328 0.010 0.000 1.801 43 H CA 1.154 57.208 56.048 0.010 0.000 1.450 43 H CB -0.059 29.711 29.762 0.012 0.000 1.601 43 H HN 1.488 nan 8.280 nan 0.000 0.581 44 G N -1.542 107.269 108.800 0.018 0.000 2.606 44 G HA2 0.483 4.443 3.960 0.000 0.000 0.262 44 G HA3 0.483 4.443 3.960 0.000 0.000 0.262 44 G C -0.126 174.798 174.900 0.040 0.000 1.394 44 G CA -0.545 44.567 45.100 0.021 0.000 1.044 44 G HN 0.797 nan 8.290 nan 0.000 0.553 45 L N 0.430 121.685 121.223 0.053 0.000 2.367 45 L HA 0.561 4.902 4.340 0.000 0.000 0.275 45 L C 0.601 177.554 176.870 0.139 0.000 1.129 45 L CA -0.313 54.587 54.840 0.099 0.000 0.839 45 L CB 0.605 42.725 42.059 0.102 0.000 1.133 45 L HN 0.703 nan 8.230 nan 0.000 0.453 46 E N 3.395 123.691 120.200 0.159 0.000 2.216 46 E HA 0.177 4.527 4.350 0.000 0.000 0.260 46 E C -1.371 175.380 176.600 0.251 0.000 0.880 46 E CA -0.758 55.754 56.400 0.188 0.000 0.765 46 E CB 1.320 31.097 29.700 0.129 0.000 1.174 46 E HN 0.579 nan 8.360 nan 0.000 0.417 47 W N 4.188 125.567 121.300 0.132 0.000 2.308 47 W HA 0.335 4.995 4.660 0.000 0.000 0.324 47 W C 0.462 177.095 176.519 0.191 0.000 1.387 47 W CA 0.083 57.522 57.345 0.155 0.000 1.250 47 W CB 0.384 29.935 29.460 0.151 0.000 1.257 47 W HN 0.675 nan 8.180 nan 0.000 0.554 48 I N 4.521 124.795 120.570 -0.493 0.000 2.729 48 I HA 0.384 4.554 4.170 0.000 0.000 0.256 48 I C 1.446 177.056 176.117 -0.846 0.000 1.115 48 I CA 0.771 61.836 61.300 -0.392 0.000 1.446 48 I CB -0.444 37.521 38.000 -0.059 0.000 1.176 48 I HN 0.552 nan 8.210 nan 0.000 0.446 49 G N 0.653 108.673 108.800 -1.300 0.000 2.342 49 G HA2 0.424 4.384 3.960 0.000 0.000 0.297 49 G HA3 0.424 4.384 3.960 0.000 0.000 0.297 49 G C -1.896 172.795 174.900 -0.350 0.000 1.313 49 G CA -0.521 43.916 45.100 -1.105 0.000 0.830 49 G HN 0.205 nan 8.290 nan 0.000 0.506 50 E N -1.475 118.711 120.200 -0.023 0.000 2.449 50 E HA 0.800 5.150 4.350 0.000 0.000 0.278 50 E C -1.694 174.998 176.600 0.154 0.000 0.992 50 E CA -1.053 55.449 56.400 0.168 0.000 0.807 50 E CB 2.848 32.713 29.700 0.274 0.000 1.350 50 E HN 0.815 nan 8.360 nan 0.000 0.462 51 I N 1.109 121.815 120.570 0.225 0.000 2.841 51 I HA 0.448 4.618 4.170 0.000 0.000 0.298 51 I C -1.742 174.319 176.117 -0.094 0.000 1.304 51 I CA -1.100 60.269 61.300 0.116 0.000 1.019 51 I CB 2.164 40.210 38.000 0.077 0.000 1.282 51 I HN 0.760 nan 8.210 nan 0.000 0.432 52 I N 8.704 128.975 120.570 -0.498 0.000 2.359 52 I HA 0.435 4.605 4.170 0.000 0.000 0.284 52 I C -2.022 173.836 176.117 -0.432 0.000 1.018 52 I CA -2.304 58.443 61.300 -0.922 0.000 1.173 52 I CB 1.928 38.829 38.000 -1.833 0.000 1.326 52 I HN 0.438 nan 8.210 nan 0.000 0.462 53 P HA -0.192 nan 4.420 nan 0.000 0.216 53 P C 1.208 178.429 177.300 -0.132 0.000 1.157 53 P CA 1.383 64.400 63.100 -0.139 0.000 0.880 53 P CB 0.069 31.712 31.700 -0.094 0.000 0.791 54 S N -3.194 112.407 115.700 -0.165 0.000 2.981 54 S HA -0.014 4.457 4.470 0.000 0.000 0.235 54 S C 1.136 175.664 174.600 -0.120 0.000 0.983 54 S CA 0.850 58.978 58.200 -0.119 0.000 1.051 54 S CB -1.873 61.263 63.200 -0.107 0.000 0.814 54 S HN 0.442 nan 8.310 nan 0.000 0.518 55 Y N -1.905 118.317 120.300 -0.131 0.000 2.592 55 Y HA 0.448 4.998 4.550 0.000 0.000 0.309 55 Y C 1.698 177.553 175.900 -0.075 0.000 0.928 55 Y CA 0.041 58.081 58.100 -0.100 0.000 0.941 55 Y CB -0.547 37.840 38.460 -0.123 0.000 1.422 55 Y HN 1.129 nan 8.280 nan 0.000 0.579 56 G N 0.689 109.433 108.800 -0.093 0.000 2.162 56 G HA2 -0.094 3.866 3.960 0.000 0.000 0.260 56 G HA3 -0.094 3.866 3.960 0.000 0.000 0.260 56 G C 0.268 175.154 174.900 -0.023 0.000 0.976 56 G CA 0.510 45.584 45.100 -0.044 0.000 0.655 56 G HN 1.248 nan 8.290 nan 0.000 0.533 57 R N 0.867 121.338 120.500 -0.050 0.000 2.389 57 R HA 0.705 5.045 4.340 0.000 0.000 0.295 57 R C 0.186 176.520 176.300 0.056 0.000 1.075 57 R CA 0.511 56.623 56.100 0.021 0.000 1.005 57 R CB 0.466 30.793 30.300 0.046 0.000 0.987 57 R HN 1.056 nan 8.270 nan 0.000 0.452 58 A N 4.438 127.304 122.820 0.076 0.000 2.401 58 A HA 0.660 4.980 4.320 0.000 0.000 0.310 58 A C -1.338 176.183 177.584 -0.105 0.000 1.075 58 A CA -0.938 51.094 52.037 -0.009 0.000 0.746 58 A CB 1.370 20.316 19.000 -0.090 0.000 1.277 58 A HN 0.810 nan 8.150 nan 0.000 0.425 59 N N -0.000 118.567 118.700 -0.222 0.000 2.240 59 N HA 0.641 5.381 4.740 0.000 0.000 0.302 59 N C -1.787 173.446 175.510 -0.462 0.000 1.106 59 N CA -0.076 52.887 53.050 -0.144 0.000 0.778 59 N CB 1.552 40.130 38.487 0.151 0.000 1.431 59 N HN 0.575 nan 8.380 nan 0.000 0.479 60 Y N -0.507 119.895 120.300 0.170 0.000 2.536 60 Y HA 0.298 4.848 4.550 0.000 0.000 0.347 60 Y C 0.583 176.582 175.900 0.165 0.000 1.000 60 Y CA -1.144 56.976 58.100 0.032 0.000 1.051 60 Y CB 1.107 39.568 38.460 0.003 0.000 1.259 60 Y HN 0.403 nan 8.280 nan 0.000 0.468 61 N N 2.558 121.370 118.700 0.187 0.000 2.400 61 N HA -0.048 4.692 4.740 0.000 0.000 0.267 61 N C 0.426 176.095 175.510 0.265 0.000 1.208 61 N CA 0.105 53.390 53.050 0.392 0.000 0.951 61 N CB 0.333 39.008 38.487 0.313 0.000 1.227 61 N HN 0.854 nan 8.380 nan 0.000 0.488 62 E N 1.446 121.800 120.200 0.257 0.000 2.511 62 E HA -0.073 4.277 4.350 0.000 0.000 0.196 62 E C 1.237 177.916 176.600 0.132 0.000 1.066 62 E CA 0.597 57.100 56.400 0.172 0.000 0.871 62 E CB -0.233 29.561 29.700 0.156 0.000 0.863 62 E HN 0.560 nan 8.360 nan 0.000 0.520 63 K N 1.950 122.438 120.400 0.147 0.000 2.418 63 K HA 0.164 4.484 4.320 0.000 0.000 0.195 63 K C 1.182 177.839 176.600 0.096 0.000 1.035 63 K CA 1.045 57.400 56.287 0.113 0.000 1.003 63 K CB -0.623 31.950 32.500 0.122 0.000 0.793 63 K HN 0.489 nan 8.250 nan 0.000 0.494 64 I N -4.202 116.428 120.570 0.101 0.000 2.646 64 I HA 0.634 4.804 4.170 0.000 0.000 0.299 64 I C 0.153 176.304 176.117 0.056 0.000 1.036 64 I CA -1.391 59.956 61.300 0.078 0.000 1.074 64 I CB 1.442 39.494 38.000 0.087 0.000 1.258 64 I HN 0.189 nan 8.210 nan 0.000 0.430 65 Q N 4.013 123.837 119.800 0.040 0.000 2.308 65 Q HA -0.003 4.337 4.340 0.000 0.000 0.313 65 Q C 0.011 176.012 176.000 0.002 0.000 1.075 65 Q CA 0.397 56.211 55.803 0.018 0.000 0.995 65 Q CB -0.082 28.665 28.738 0.016 0.000 1.107 65 Q HN 0.711 nan 8.270 nan 0.000 0.380 66 K N 1.743 122.126 120.400 -0.028 0.000 2.278 66 K HA 0.381 4.701 4.320 0.000 0.000 0.289 66 K C 0.811 177.349 176.600 -0.103 0.000 1.080 66 K CA 0.626 56.864 56.287 -0.082 0.000 0.934 66 K CB -0.033 32.378 32.500 -0.148 0.000 1.093 66 K HN 0.687 nan 8.250 nan 0.000 0.459 67 K N 2.147 122.496 120.400 -0.086 0.000 2.374 67 K HA 0.291 4.611 4.320 0.000 0.000 0.202 67 K C 0.196 176.717 176.600 -0.131 0.000 1.040 67 K CA 0.545 56.778 56.287 -0.090 0.000 1.085 67 K CB 0.925 33.398 32.500 -0.044 0.000 0.873 67 K HN 0.654 nan 8.250 nan 0.000 0.539 68 A N 0.002 122.727 122.820 -0.158 0.000 2.322 68 A HA 0.834 5.154 4.320 0.000 0.000 0.327 68 A C -0.377 177.079 177.584 -0.214 0.000 1.134 68 A CA -0.384 51.553 52.037 -0.166 0.000 0.831 68 A CB 1.349 20.293 19.000 -0.094 0.000 1.288 68 A HN 0.159 nan 8.150 nan 0.000 0.472 69 T N 1.437 115.926 114.554 -0.108 0.000 3.237 69 T HA 0.466 4.816 4.350 0.000 0.000 0.319 69 T C -0.950 173.779 174.700 0.048 0.000 1.037 69 T CA -0.242 61.845 62.100 -0.022 0.000 1.048 69 T CB 0.523 69.341 68.868 -0.083 0.000 1.081 69 T HN 0.506 nan 8.240 nan 0.000 0.455 70 L N 3.434 124.774 121.223 0.196 0.000 2.317 70 L HA 0.863 5.203 4.340 0.000 0.000 0.281 70 L C 0.630 177.566 176.870 0.110 0.000 1.024 70 L CA -0.835 54.060 54.840 0.091 0.000 0.810 70 L CB 1.769 43.876 42.059 0.080 0.000 1.240 70 L HN 0.801 nan 8.230 nan 0.000 0.427 71 T N -0.475 114.156 114.554 0.128 0.000 2.841 71 T HA 0.889 5.239 4.350 0.000 0.000 0.296 71 T C -0.986 173.847 174.700 0.222 0.000 1.166 71 T CA -0.796 61.380 62.100 0.127 0.000 1.007 71 T CB 2.390 71.298 68.868 0.066 0.000 1.253 71 T HN 0.814 nan 8.240 nan 0.000 0.511 72 A N 0.921 123.849 122.820 0.181 0.000 2.488 72 A HA 0.621 4.941 4.320 0.000 0.000 0.295 72 A C -1.230 176.458 177.584 0.173 0.000 1.045 72 A CA -0.717 51.452 52.037 0.221 0.000 0.703 72 A CB 1.616 20.685 19.000 0.114 0.000 1.271 72 A HN 0.911 nan 8.150 nan 0.000 0.400 73 D N 2.912 123.463 120.400 0.252 0.000 2.456 73 D HA 0.391 5.031 4.640 0.000 0.000 0.219 73 D C 1.364 177.724 176.300 0.100 0.000 1.126 73 D CA 0.405 54.507 54.000 0.169 0.000 0.890 73 D CB 1.218 42.178 40.800 0.266 0.000 1.025 73 D HN 0.683 nan 8.370 nan 0.000 0.511 74 K N 2.566 122.996 120.400 0.051 0.000 2.103 74 K HA -0.209 4.111 4.320 0.000 0.000 0.207 74 K C 2.158 178.770 176.600 0.020 0.000 1.048 74 K CA 2.013 58.312 56.287 0.021 0.000 0.930 74 K CB -1.162 31.340 32.500 0.003 0.000 0.716 74 K HN 0.594 nan 8.250 nan 0.000 0.444 75 S N 1.532 117.248 115.700 0.027 0.000 2.351 75 S HA -0.133 4.337 4.470 0.000 0.000 0.220 75 S C 2.294 176.909 174.600 0.024 0.000 1.035 75 S CA 2.568 60.781 58.200 0.021 0.000 1.031 75 S CB -0.610 62.604 63.200 0.023 0.000 0.928 75 S HN 0.927 nan 8.310 nan 0.000 0.433 76 S N -0.078 115.649 115.700 0.046 0.000 2.631 76 S HA 0.401 4.871 4.470 0.000 0.000 0.217 76 S C 0.590 175.206 174.600 0.027 0.000 0.958 76 S CA 0.640 58.866 58.200 0.043 0.000 0.920 76 S CB -0.251 62.995 63.200 0.077 0.000 0.776 76 S HN 0.609 nan 8.310 nan 0.000 0.517 77 S N 1.113 116.826 115.700 0.021 0.000 3.631 77 S HA -0.125 4.345 4.470 0.000 0.000 0.366 77 S C -0.080 174.510 174.600 -0.018 0.000 0.993 77 S CA 0.916 59.113 58.200 -0.004 0.000 1.167 77 S CB -2.005 61.178 63.200 -0.027 0.000 0.909 77 S HN 0.781 nan 8.310 nan 0.000 0.478 78 T N 1.542 116.100 114.554 0.006 0.000 2.824 78 T HA 0.700 5.050 4.350 0.000 0.000 0.282 78 T C 0.055 174.675 174.700 -0.133 0.000 0.993 78 T CA 0.032 62.065 62.100 -0.113 0.000 0.967 78 T CB 1.847 70.612 68.868 -0.172 0.000 0.960 78 T HN 0.540 nan 8.240 nan 0.000 0.441 79 A N 2.999 125.708 122.820 -0.185 0.000 2.305 79 A HA 0.853 5.173 4.320 0.000 0.000 0.322 79 A C -1.049 176.465 177.584 -0.117 0.000 1.187 79 A CA -0.522 51.535 52.037 0.034 0.000 0.825 79 A CB 0.230 19.350 19.000 0.199 0.000 1.164 79 A HN 0.707 nan 8.150 nan 0.000 0.498 80 F N 0.830 120.893 119.950 0.189 0.000 2.546 80 F HA 0.659 5.187 4.527 0.000 0.000 0.320 80 F C 0.134 175.798 175.800 -0.227 0.000 1.076 80 F CA -0.515 57.496 58.000 0.018 0.000 0.928 80 F CB 2.378 41.365 39.000 -0.022 0.000 1.189 80 F HN 0.526 nan 8.300 nan 0.000 0.465 81 M N 3.138 122.518 119.600 -0.367 0.000 2.151 81 M HA 0.381 4.861 4.480 0.000 0.000 0.290 81 M C -1.438 174.636 176.300 -0.377 0.000 0.965 81 M CA -0.808 54.110 55.300 -0.637 0.000 0.930 81 M CB 1.440 33.161 32.600 -1.465 0.000 1.560 81 M HN 0.639 nan 8.290 nan 0.000 0.438 82 Q N 5.000 124.658 119.800 -0.237 0.000 2.377 82 Q HA 0.492 4.832 4.340 0.000 0.000 0.249 82 Q C -1.893 173.985 176.000 -0.202 0.000 1.005 82 Q CA 0.041 55.737 55.803 -0.179 0.000 0.912 82 Q CB 0.537 29.205 28.738 -0.117 0.000 1.223 82 Q HN 0.810 nan 8.270 nan 0.000 0.459 83 L N 2.844 123.932 121.223 -0.226 0.000 2.289 83 L HA 0.596 4.936 4.340 0.000 0.000 0.285 83 L C -0.090 176.697 176.870 -0.139 0.000 1.049 83 L CA -0.606 54.109 54.840 -0.209 0.000 0.804 83 L CB 1.426 43.315 42.059 -0.283 0.000 1.195 83 L HN 0.724 nan 8.230 nan 0.000 0.428 84 S N 0.283 115.918 115.700 -0.109 0.000 2.536 84 S HA 0.548 5.018 4.470 0.000 0.000 0.287 84 S C -0.165 174.401 174.600 -0.056 0.000 1.101 84 S CA -0.665 57.488 58.200 -0.078 0.000 0.950 84 S CB 1.862 65.016 63.200 -0.077 0.000 1.056 84 S HN 0.581 nan 8.310 nan 0.000 0.481 85 S N 1.189 116.864 115.700 -0.040 0.000 3.697 85 S HA -0.113 4.357 4.470 0.000 0.000 0.388 85 S C 0.160 174.751 174.600 -0.015 0.000 0.941 85 S CA 0.358 58.543 58.200 -0.025 0.000 1.247 85 S CB -2.084 61.102 63.200 -0.025 0.000 0.904 85 S HN 0.709 nan 8.310 nan 0.000 0.518 86 L N 0.990 122.206 121.223 -0.011 0.000 2.466 86 L HA 0.639 4.979 4.340 0.000 0.000 0.257 86 L C 1.185 178.067 176.870 0.021 0.000 1.189 86 L CA -0.070 54.774 54.840 0.006 0.000 0.813 86 L CB 0.650 42.713 42.059 0.007 0.000 1.118 86 L HN 0.600 nan 8.230 nan 0.000 0.471 87 T N -3.932 110.643 114.554 0.034 0.000 2.696 87 T HA 0.195 4.545 4.350 0.000 0.000 0.291 87 T C 0.859 175.591 174.700 0.053 0.000 1.095 87 T CA -0.035 62.088 62.100 0.038 0.000 1.026 87 T CB 1.181 70.068 68.868 0.032 0.000 1.390 87 T HN 0.598 nan 8.240 nan 0.000 0.513 88 S N -0.327 115.405 115.700 0.053 0.000 2.400 88 S HA -0.066 4.404 4.470 0.000 0.000 0.232 88 S C 2.196 176.833 174.600 0.061 0.000 1.025 88 S CA 1.787 60.024 58.200 0.062 0.000 0.993 88 S CB -1.549 61.685 63.200 0.057 0.000 0.808 88 S HN 1.151 nan 8.310 nan 0.000 0.478 89 E N 1.845 122.077 120.200 0.053 0.000 2.204 89 E HA -0.159 4.191 4.350 0.000 0.000 0.195 89 E C 1.524 178.164 176.600 0.067 0.000 0.990 89 E CA 1.475 57.906 56.400 0.052 0.000 0.821 89 E CB -1.034 28.693 29.700 0.045 0.000 0.750 89 E HN 0.820 nan 8.360 nan 0.000 0.477 90 D N 0.109 120.560 120.400 0.085 0.000 2.340 90 D HA 0.067 4.707 4.640 0.000 0.000 0.220 90 D C -0.027 176.383 176.300 0.183 0.000 1.039 90 D CA 0.200 54.285 54.000 0.140 0.000 0.866 90 D CB 0.318 41.188 40.800 0.116 0.000 0.913 90 D HN 0.216 nan 8.370 nan 0.000 0.523 91 S N 0.572 116.341 115.700 0.115 0.000 2.505 91 S HA 0.563 5.033 4.470 0.000 0.000 0.276 91 S C 0.281 174.905 174.600 0.040 0.000 1.274 91 S CA -0.382 57.880 58.200 0.105 0.000 1.053 91 S CB 1.449 64.700 63.200 0.084 0.000 0.919 91 S HN 0.368 nan 8.310 nan 0.000 0.490 92 A N 2.829 125.653 122.820 0.007 0.000 2.402 92 A HA 0.519 4.839 4.320 0.000 0.000 0.295 92 A C -1.483 175.966 177.584 -0.226 0.000 1.001 92 A CA -0.750 51.191 52.037 -0.159 0.000 0.592 92 A CB 0.310 19.130 19.000 -0.300 0.000 1.404 92 A HN 0.523 nan 8.150 nan 0.000 0.493 93 V N 0.926 120.654 119.914 -0.311 0.000 2.432 93 V HA 0.431 4.551 4.120 0.000 0.000 0.275 93 V C -1.132 174.659 176.094 -0.506 0.000 1.043 93 V CA 0.148 62.238 62.300 -0.349 0.000 0.925 93 V CB 0.475 32.048 31.823 -0.416 0.000 0.985 93 V HN 0.624 nan 8.190 nan 0.000 0.466 94 Y N 4.715 124.893 120.300 -0.203 0.000 2.369 94 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 94 Y C -0.129 175.755 175.900 -0.026 0.000 0.961 94 Y CA -0.496 57.591 58.100 -0.021 0.000 1.186 94 Y CB 0.829 39.361 38.460 0.120 0.000 1.139 94 Y HN 0.526 nan 8.280 nan 0.000 0.494 95 Y N 2.027 122.496 120.300 0.282 0.000 2.354 95 Y HA 0.513 5.063 4.550 0.000 0.000 0.322 95 Y C 0.525 176.451 175.900 0.043 0.000 1.253 95 Y CA -1.260 56.964 58.100 0.206 0.000 1.272 95 Y CB 1.082 39.732 38.460 0.317 0.000 1.255 95 Y HN 0.655 nan 8.280 nan 0.000 0.500 96 C N 0.520 119.790 119.300 -0.051 0.000 2.563 96 C HA 1.018 5.478 4.460 0.000 0.000 0.314 96 C C -0.451 174.314 174.990 -0.375 0.000 1.199 96 C CA -0.796 57.827 59.018 -0.658 0.000 1.564 96 C CB 0.413 27.372 27.740 -1.303 0.000 2.173 96 C HN 1.050 nan 8.230 nan 0.000 0.485 97 A N 3.115 125.653 122.820 -0.471 0.000 2.515 97 A HA 0.923 5.243 4.320 0.000 0.000 0.296 97 A C -0.907 176.579 177.584 -0.163 0.000 1.094 97 A CA -0.721 51.046 52.037 -0.451 0.000 0.718 97 A CB 1.467 19.774 19.000 -1.155 0.000 1.307 97 A HN 1.112 nan 8.150 nan 0.000 0.408 98 R N 1.151 121.608 120.500 -0.072 0.000 2.445 98 R HA 0.484 4.824 4.340 0.000 0.000 0.308 98 R C -1.142 175.227 176.300 0.115 0.000 0.961 98 R CA -0.220 55.907 56.100 0.046 0.000 0.862 98 R CB 1.194 31.506 30.300 0.021 0.000 1.144 98 R HN 0.811 nan 8.270 nan 0.000 0.447 99 E N 4.198 124.509 120.200 0.185 0.000 2.199 99 E HA 0.202 4.552 4.350 0.000 0.000 0.265 99 E C -0.398 176.251 176.600 0.082 0.000 0.882 99 E CA -0.721 55.722 56.400 0.072 0.000 0.759 99 E CB 1.077 30.876 29.700 0.165 0.000 1.148 99 E HN 0.516 nan 8.360 nan 0.000 0.412 100 R N 2.329 122.802 120.500 -0.045 0.000 2.849 100 R HA 0.104 4.444 4.340 0.000 0.000 0.238 100 R C 0.926 177.228 176.300 0.003 0.000 1.403 100 R CA 0.592 56.707 56.100 0.025 0.000 1.303 100 R CB -0.716 29.578 30.300 -0.009 0.000 1.191 100 R HN 0.847 nan 8.270 nan 0.000 0.533 101 G N 2.093 110.936 108.800 0.071 0.000 2.168 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 101 G C 0.090 174.911 174.900 -0.133 0.000 0.997 101 G CA 0.728 45.858 45.100 0.050 0.000 0.708 101 G HN 0.524 nan 8.290 nan 0.000 0.520 102 D N -1.363 118.876 120.400 -0.267 0.000 2.538 102 D HA 0.423 5.063 4.640 0.000 0.000 0.231 102 D C 1.588 177.666 176.300 -0.371 0.000 1.229 102 D CA 0.176 54.001 54.000 -0.291 0.000 0.828 102 D CB -0.312 40.335 40.800 -0.255 0.000 1.035 102 D HN 1.402 nan 8.370 nan 0.000 0.495 103 G N 0.336 108.882 108.800 -0.423 0.000 2.241 103 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 103 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 103 G C -0.006 174.579 174.900 -0.524 0.000 0.998 103 G CA 0.367 45.218 45.100 -0.414 0.000 0.621 103 G HN 0.548 nan 8.290 nan 0.000 0.519 104 Y N -0.935 119.098 120.300 -0.444 0.000 2.570 104 Y HA 0.786 5.336 4.550 0.000 0.000 0.345 104 Y C -0.373 175.196 175.900 -0.552 0.000 1.014 104 Y CA -3.492 54.283 58.100 -0.542 0.000 1.063 104 Y CB 0.742 39.068 38.460 -0.224 0.000 1.272 104 Y HN 0.021 nan 8.280 nan 0.000 0.477 105 F N 1.681 121.666 119.950 0.058 0.000 2.377 105 F HA 0.589 5.116 4.527 0.000 0.000 0.360 105 F C 1.160 177.020 175.800 0.100 0.000 1.147 105 F CA -0.303 57.608 58.000 -0.147 0.000 1.170 105 F CB 0.936 39.541 39.000 -0.657 0.000 1.339 105 F HN 0.875 nan 8.300 nan 0.000 0.552 106 A N 2.514 125.512 122.820 0.296 0.000 1.930 106 A HA 0.080 4.400 4.320 0.000 0.000 0.217 106 A C 0.641 178.379 177.584 0.257 0.000 1.175 106 A CA 1.093 53.329 52.037 0.331 0.000 0.627 106 A CB 0.026 19.213 19.000 0.312 0.000 0.815 106 A HN 0.499 nan 8.150 nan 0.000 0.443 107 V N -1.514 118.498 119.914 0.165 0.000 2.888 107 V HA 0.603 4.723 4.120 0.000 0.000 0.309 107 V C -2.117 174.031 176.094 0.090 0.000 1.114 107 V CA -1.060 61.354 62.300 0.190 0.000 0.940 107 V CB 1.690 33.591 31.823 0.129 0.000 1.021 107 V HN 0.462 nan 8.190 nan 0.000 0.426 108 W N 3.126 124.430 121.300 0.006 0.000 2.719 108 W HA 0.813 5.473 4.660 0.000 0.000 0.352 108 W C 0.631 177.139 176.519 -0.018 0.000 1.085 108 W CA -0.326 56.994 57.345 -0.041 0.000 1.187 108 W CB 1.553 30.934 29.460 -0.132 0.000 1.417 108 W HN 0.850 nan 8.180 nan 0.000 0.557 109 G N 0.102 109.053 108.800 0.251 0.000 2.580 109 G HA2 0.446 4.406 3.960 0.000 0.000 0.278 109 G HA3 0.446 4.406 3.960 0.000 0.000 0.278 109 G C 0.589 175.649 174.900 0.267 0.000 1.212 109 G CA -0.139 45.063 45.100 0.170 0.000 0.939 109 G HN 0.723 nan 8.290 nan 0.000 0.513 110 A N -0.961 121.965 122.820 0.176 0.000 2.168 110 A HA 0.502 4.822 4.320 0.000 0.000 0.215 110 A C 1.541 179.244 177.584 0.200 0.000 1.152 110 A CA 1.443 53.586 52.037 0.177 0.000 0.716 110 A CB -0.941 18.105 19.000 0.077 0.000 0.794 110 A HN 2.575 nan 8.150 nan 0.000 0.465 111 G N -1.954 106.932 108.800 0.144 0.000 2.722 111 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 111 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 111 G C -0.388 174.456 174.900 -0.094 0.000 1.282 111 G CA -0.293 44.733 45.100 -0.124 0.000 0.817 111 G HN 0.618 nan 8.290 nan 0.000 0.605 112 T N 2.153 116.677 114.554 -0.049 0.000 2.758 112 T HA 0.584 4.934 4.350 0.000 0.000 0.285 112 T C 0.573 175.270 174.700 -0.006 0.000 0.981 112 T CA -0.027 62.074 62.100 0.002 0.000 0.965 112 T CB 1.301 70.217 68.868 0.080 0.000 0.927 112 T HN 0.732 nan 8.240 nan 0.000 0.448 113 T N 3.916 118.440 114.554 -0.050 0.000 2.776 113 T HA 0.263 4.613 4.350 0.000 0.000 0.292 113 T C 0.375 175.074 174.700 -0.003 0.000 0.921 113 T CA -0.324 61.745 62.100 -0.052 0.000 1.038 113 T CB -0.132 68.676 68.868 -0.100 0.000 0.910 113 T HN 0.305 nan 8.240 nan 0.000 0.536 114 V N 5.084 125.052 119.914 0.089 0.000 2.406 114 V HA 0.327 4.447 4.120 0.000 0.000 0.272 114 V C 0.578 176.714 176.094 0.070 0.000 1.043 114 V CA -0.488 61.869 62.300 0.096 0.000 0.915 114 V CB 1.128 33.066 31.823 0.191 0.000 0.988 114 V HN 0.840 nan 8.190 nan 0.000 0.466 115 T N 4.309 118.878 114.554 0.025 0.000 2.815 115 T HA 0.617 4.967 4.350 0.000 0.000 0.289 115 T C -0.066 174.673 174.700 0.064 0.000 1.000 115 T CA -0.348 61.769 62.100 0.029 0.000 0.958 115 T CB 1.345 70.177 68.868 -0.061 0.000 0.944 115 T HN 0.712 nan 8.240 nan 0.000 0.442 116 V N 2.180 122.150 119.914 0.092 0.000 2.353 116 V HA 0.794 4.914 4.120 0.000 0.000 0.264 116 V C 0.296 176.470 176.094 0.134 0.000 1.049 116 V CA -0.383 61.975 62.300 0.095 0.000 0.896 116 V CB 0.703 32.572 31.823 0.077 0.000 1.025 116 V HN 0.853 nan 8.190 nan 0.000 0.475 117 S N 2.436 118.235 115.700 0.165 0.000 2.547 117 S HA 0.495 4.965 4.470 0.000 0.000 0.270 117 S C 0.767 175.460 174.600 0.155 0.000 1.150 117 S CA 0.368 58.690 58.200 0.204 0.000 0.850 117 S CB 2.023 65.483 63.200 0.433 0.000 1.118 117 S HN 0.724 nan 8.310 nan 0.000 0.461 118 S N 1.788 117.537 115.700 0.082 0.000 2.489 118 S HA 0.262 4.732 4.470 0.000 0.000 0.228 118 S C 1.264 175.876 174.600 0.020 0.000 0.995 118 S CA 0.546 58.772 58.200 0.042 0.000 0.934 118 S CB -0.494 62.711 63.200 0.008 0.000 0.771 118 S HN 1.000 nan 8.310 nan 0.000 0.522 119 A N 1.842 124.643 122.820 -0.031 0.000 2.422 119 A HA 0.440 4.760 4.320 0.000 0.000 0.278 119 A C 0.506 178.092 177.584 0.003 0.000 1.181 119 A CA 0.549 52.476 52.037 -0.182 0.000 0.866 119 A CB -0.228 18.288 19.000 -0.807 0.000 1.113 119 A HN 0.474 nan 8.150 nan 0.000 0.523 120 K N -0.195 120.186 120.400 -0.032 0.000 2.259 120 K HA 0.607 4.927 4.320 0.000 0.000 0.252 120 K C -0.075 176.668 176.600 0.239 0.000 0.936 120 K CA -0.097 56.247 56.287 0.096 0.000 0.810 120 K CB 0.710 33.228 32.500 0.030 0.000 1.143 120 K HN 0.848 nan 8.250 nan 0.000 0.427 121 T N 2.581 117.287 114.554 0.254 0.000 2.902 121 T HA 0.280 4.630 4.350 0.000 0.000 0.301 121 T C -0.067 174.758 174.700 0.209 0.000 1.012 121 T CA 0.524 62.797 62.100 0.289 0.000 1.151 121 T CB 0.094 69.083 68.868 0.202 0.000 0.946 121 T HN 0.573 nan 8.240 nan 0.000 0.542 122 T N 6.590 121.282 114.554 0.230 0.000 2.965 122 T HA 0.391 4.741 4.350 0.000 0.000 0.306 122 T C -2.462 172.219 174.700 -0.032 0.000 0.991 122 T CA -1.143 61.021 62.100 0.108 0.000 1.001 122 T CB 1.715 70.658 68.868 0.124 0.000 0.984 122 T HN 0.354 nan 8.240 nan 0.000 0.446 123 P HA 0.258 nan 4.420 nan 0.000 0.271 123 P C -2.718 174.467 177.300 -0.192 0.000 1.233 123 P CA -1.318 61.610 63.100 -0.285 0.000 0.789 123 P CB -0.077 31.548 31.700 -0.126 0.000 0.951 124 P HA 0.172 nan 4.420 nan 0.000 0.282 124 P C -0.727 176.515 177.300 -0.096 0.000 1.259 124 P CA -0.398 62.681 63.100 -0.034 0.000 0.826 124 P CB 0.753 32.466 31.700 0.021 0.000 1.064 125 S N 0.449 116.067 115.700 -0.137 0.000 2.448 125 S HA 0.317 4.787 4.470 0.000 0.000 0.320 125 S C -0.021 174.250 174.600 -0.548 0.000 1.071 125 S CA -0.605 57.376 58.200 -0.365 0.000 1.113 125 S CB 0.436 63.383 63.200 -0.421 0.000 0.972 125 S HN 0.176 nan 8.310 nan 0.000 0.465 126 V N 4.955 124.604 119.914 -0.442 0.000 2.385 126 V HA 0.350 4.470 4.120 0.000 0.000 0.269 126 V C -1.051 174.849 176.094 -0.324 0.000 1.043 126 V CA -0.527 61.589 62.300 -0.305 0.000 0.906 126 V CB -0.365 31.366 31.823 -0.154 0.000 0.995 126 V HN 0.713 nan 8.190 nan 0.000 0.467 127 Y N 5.493 125.825 120.300 0.054 0.000 2.352 127 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 127 Y C -2.113 173.832 175.900 0.075 0.000 0.992 127 Y CA -3.155 54.980 58.100 0.058 0.000 1.100 127 Y CB 1.389 39.882 38.460 0.056 0.000 1.192 127 Y HN 0.472 nan 8.280 nan 0.000 0.458 128 P HA 0.406 nan 4.420 nan 0.000 0.273 128 P C -0.886 176.523 177.300 0.183 0.000 1.250 128 P CA -0.239 62.977 63.100 0.194 0.000 0.793 128 P CB 0.566 32.372 31.700 0.177 0.000 1.011 129 L N -0.549 120.773 121.223 0.165 0.000 2.573 129 L HA 0.788 5.128 4.340 0.000 0.000 0.260 129 L C -0.249 176.668 176.870 0.078 0.000 0.997 129 L CA -0.904 54.008 54.840 0.121 0.000 0.890 129 L CB 0.380 42.513 42.059 0.123 0.000 1.179 129 L HN 0.560 nan 8.230 nan 0.000 0.439 130 A N 3.043 125.922 122.820 0.098 0.000 2.355 130 A HA 1.049 5.369 4.320 0.000 0.000 0.324 130 A C -2.379 175.264 177.584 0.098 0.000 1.117 130 A CA -1.527 50.574 52.037 0.107 0.000 0.785 130 A CB 0.666 19.831 19.000 0.274 0.000 1.254 130 A HN 0.738 nan 8.150 nan 0.000 0.453 131 P HA 0.322 nan 4.420 nan 0.000 0.270 131 P C 0.487 177.844 177.300 0.095 0.000 1.227 131 P CA 0.133 63.281 63.100 0.080 0.000 0.788 131 P CB 0.438 32.191 31.700 0.088 0.000 0.926 132 G N -0.875 107.964 108.800 0.066 0.000 2.504 132 G HA2 0.415 4.375 3.960 0.000 0.000 0.288 132 G HA3 0.415 4.375 3.960 0.000 0.000 0.288 132 G C 1.162 176.098 174.900 0.060 0.000 1.182 132 G CA 0.137 45.272 45.100 0.057 0.000 0.894 132 G HN 0.543 nan 8.290 nan 0.000 0.521 133 S N -0.415 115.314 115.700 0.049 0.000 2.474 133 S HA 0.180 4.650 4.470 0.000 0.000 0.235 133 S C 2.193 176.814 174.600 0.035 0.000 0.997 133 S CA 1.799 60.025 58.200 0.043 0.000 0.949 133 S CB -0.109 63.110 63.200 0.032 0.000 0.766 133 S HN 1.044 nan 8.310 nan 0.000 0.517 134 A N 0.445 123.284 122.820 0.031 0.000 2.072 134 A HA 0.671 4.991 4.320 0.000 0.000 0.216 134 A C 1.398 178.998 177.584 0.026 0.000 1.156 134 A CA 0.718 52.770 52.037 0.025 0.000 0.701 134 A CB -0.552 18.460 19.000 0.019 0.000 0.816 134 A HN 0.869 nan 8.150 nan 0.000 0.458 135 A N 0.067 122.906 122.820 0.032 0.000 2.454 135 A HA 0.537 4.857 4.320 0.000 0.000 0.260 135 A C 0.663 178.269 177.584 0.037 0.000 1.106 135 A CA 0.431 52.487 52.037 0.032 0.000 0.780 135 A CB -0.450 18.570 19.000 0.034 0.000 1.044 135 A HN 0.904 nan 8.150 nan 0.000 0.498 136 Q N 0.759 120.577 119.800 0.029 0.000 2.544 136 Q HA 0.604 4.944 4.340 0.000 0.000 0.194 136 Q C 0.399 176.421 176.000 0.036 0.000 1.104 136 Q CA 0.520 56.342 55.803 0.031 0.000 1.131 136 Q CB -0.243 28.508 28.738 0.022 0.000 1.210 136 Q HN 2.134 nan 8.270 nan 0.000 0.639 137 T N -1.431 113.145 114.554 0.036 0.000 2.912 137 T HA 0.683 5.033 4.350 0.000 0.000 0.299 137 T C 0.171 174.888 174.700 0.029 0.000 1.052 137 T CA 0.125 62.248 62.100 0.039 0.000 0.996 137 T CB 0.340 69.244 68.868 0.061 0.000 1.070 137 T HN 1.303 nan 8.240 nan 0.000 0.465 138 N N -0.111 118.603 118.700 0.022 0.000 2.645 138 N HA 0.636 5.376 4.740 0.000 0.000 0.308 138 N C 1.874 177.394 175.510 0.017 0.000 1.335 138 N CA 0.510 53.570 53.050 0.016 0.000 0.909 138 N CB -0.136 38.356 38.487 0.009 0.000 1.109 138 N HN 1.147 nan 8.380 nan 0.000 0.555 139 S N -1.391 114.316 115.700 0.011 0.000 2.507 139 S HA 0.097 4.567 4.470 0.000 0.000 0.235 139 S C 0.492 175.096 174.600 0.008 0.000 0.988 139 S CA 0.887 59.093 58.200 0.011 0.000 0.944 139 S CB -0.329 62.874 63.200 0.005 0.000 0.762 139 S HN 0.571 nan 8.310 nan 0.000 0.526 140 M N 0.749 120.350 119.600 0.002 0.000 2.658 140 M HA 0.616 5.096 4.480 0.000 0.000 0.295 140 M C -0.930 175.361 176.300 -0.015 0.000 1.248 140 M CA -0.861 54.431 55.300 -0.013 0.000 0.843 140 M CB 1.871 34.451 32.600 -0.032 0.000 1.749 140 M HN 0.017 nan 8.290 nan 0.000 0.464 141 V N 0.633 120.521 119.914 -0.044 0.000 2.823 141 V HA 0.774 4.894 4.120 0.000 0.000 0.312 141 V C -1.053 174.943 176.094 -0.162 0.000 1.072 141 V CA -0.102 62.157 62.300 -0.069 0.000 0.937 141 V CB 2.403 34.209 31.823 -0.028 0.000 1.013 141 V HN 0.935 nan 8.190 nan 0.000 0.430 142 T N 7.696 122.149 114.554 -0.168 0.000 2.786 142 T HA 0.659 5.009 4.350 0.000 0.000 0.283 142 T C -0.494 174.047 174.700 -0.264 0.000 0.992 142 T CA -0.182 61.796 62.100 -0.203 0.000 0.954 142 T CB 0.831 69.635 68.868 -0.108 0.000 0.934 142 T HN 0.576 nan 8.240 nan 0.000 0.440 143 L N 1.786 122.786 121.223 -0.371 0.000 2.286 143 L HA 1.004 5.344 4.340 0.000 0.000 0.265 143 L C 0.673 177.387 176.870 -0.261 0.000 1.012 143 L CA -0.996 53.623 54.840 -0.368 0.000 0.818 143 L CB 2.086 43.801 42.059 -0.575 0.000 1.337 143 L HN 0.811 nan 8.230 nan 0.000 0.438 144 G N -0.884 107.887 108.800 -0.047 0.000 2.554 144 G HA2 0.577 4.537 3.960 0.000 0.000 0.306 144 G HA3 0.577 4.537 3.960 0.000 0.000 0.306 144 G C -1.868 173.268 174.900 0.393 0.000 1.320 144 G CA -0.241 44.962 45.100 0.171 0.000 0.800 144 G HN 0.954 nan 8.290 nan 0.000 0.481 145 C N -1.325 118.223 119.300 0.414 0.000 3.090 145 C HA 0.748 5.208 4.460 0.000 0.000 0.347 145 C C -0.970 174.157 174.990 0.230 0.000 1.147 145 C CA -1.056 58.130 59.018 0.280 0.000 1.305 145 C CB 0.619 28.465 27.740 0.177 0.000 1.692 145 C HN 1.178 nan 8.230 nan 0.000 0.506 146 L N 3.963 125.309 121.223 0.205 0.000 2.288 146 L HA 0.632 4.972 4.340 0.000 0.000 0.283 146 L C -0.276 176.683 176.870 0.149 0.000 1.072 146 L CA -0.125 54.838 54.840 0.206 0.000 0.862 146 L CB 0.680 42.897 42.059 0.264 0.000 1.245 146 L HN 0.698 nan 8.230 nan 0.000 0.432 147 V N 5.700 125.707 119.914 0.155 0.000 2.387 147 V HA 0.336 4.456 4.120 0.000 0.000 0.260 147 V C 0.327 176.550 176.094 0.216 0.000 1.054 147 V CA -0.291 62.102 62.300 0.156 0.000 0.967 147 V CB 0.393 32.340 31.823 0.206 0.000 1.036 147 V HN 0.767 nan 8.190 nan 0.000 0.481 148 K N 3.390 123.871 120.400 0.135 0.000 2.375 148 K HA 0.636 4.956 4.320 0.000 0.000 0.249 148 K C 0.599 177.246 176.600 0.080 0.000 0.942 148 K CA -0.053 56.303 56.287 0.114 0.000 0.806 148 K CB 1.884 34.486 32.500 0.171 0.000 1.227 148 K HN 0.827 nan 8.250 nan 0.000 0.430 149 G N 2.802 111.609 108.800 0.013 0.000 2.314 149 G HA2 -0.269 3.691 3.960 0.000 0.000 0.292 149 G HA3 -0.269 3.691 3.960 0.000 0.000 0.292 149 G C -0.748 174.192 174.900 0.067 0.000 1.059 149 G CA 1.072 46.178 45.100 0.009 0.000 0.982 149 G HN 0.583 nan 8.290 nan 0.000 0.505 150 Y N -2.040 118.329 120.300 0.115 0.000 2.567 150 Y HA 0.895 5.445 4.550 0.000 0.000 0.333 150 Y C -0.463 175.648 175.900 0.352 0.000 1.106 150 Y CA -3.608 54.553 58.100 0.103 0.000 1.157 150 Y CB 1.433 39.883 38.460 -0.015 0.000 1.277 150 Y HN 0.519 nan 8.280 nan 0.000 0.490 151 F N 2.791 123.033 119.950 0.488 0.000 2.669 151 F HA 0.578 5.105 4.527 0.000 0.000 0.315 151 F C -3.139 172.931 175.800 0.449 0.000 1.109 151 F CA -1.776 56.505 58.000 0.468 0.000 1.028 151 F CB 2.140 41.242 39.000 0.171 0.000 1.287 151 F HN 0.494 nan 8.300 nan 0.000 0.452 152 P HA 0.281 nan 4.420 nan 0.000 0.304 152 P C -0.965 176.338 177.300 0.004 0.000 1.310 152 P CA -0.313 62.357 63.100 -0.717 0.000 0.796 152 P CB 1.420 32.516 31.700 -1.007 0.000 1.297 153 E N 0.197 120.382 120.200 -0.024 0.000 2.409 153 E HA 0.174 4.524 4.350 0.000 0.000 0.257 153 E C -1.774 174.709 176.600 -0.195 0.000 1.150 153 E CA -0.855 55.490 56.400 -0.091 0.000 0.942 153 E CB -0.101 29.435 29.700 -0.272 0.000 0.979 153 E HN 0.437 nan 8.360 nan 0.000 0.447 154 P HA 0.350 nan 4.420 nan 0.000 0.330 154 P C -1.064 176.027 177.300 -0.347 0.000 1.274 154 P CA -0.494 62.476 63.100 -0.217 0.000 0.802 154 P CB 1.225 32.826 31.700 -0.165 0.000 1.384 155 V N -4.959 114.781 119.914 -0.290 0.000 2.851 155 V HA 0.585 4.705 4.120 0.000 0.000 0.307 155 V C -0.755 175.241 176.094 -0.164 0.000 1.129 155 V CA -0.459 61.660 62.300 -0.300 0.000 0.932 155 V CB 1.206 32.749 31.823 -0.467 0.000 1.024 155 V HN 0.409 nan 8.190 nan 0.000 0.426 156 T N 3.977 118.448 114.554 -0.137 0.000 2.770 156 T HA 0.587 4.937 4.350 0.000 0.000 0.297 156 T C -0.212 174.428 174.700 -0.100 0.000 0.997 156 T CA -0.267 61.776 62.100 -0.095 0.000 0.949 156 T CB 1.202 70.020 68.868 -0.083 0.000 0.941 156 T HN 0.705 nan 8.240 nan 0.000 0.457 157 V N 5.202 125.067 119.914 -0.080 0.000 2.370 157 V HA 0.594 4.714 4.120 0.000 0.000 0.279 157 V C 0.676 176.688 176.094 -0.137 0.000 1.029 157 V CA -0.643 61.578 62.300 -0.131 0.000 0.870 157 V CB 1.256 33.038 31.823 -0.067 0.000 0.984 157 V HN 1.067 nan 8.190 nan 0.000 0.451 158 T N 0.668 115.067 114.554 -0.259 0.000 2.916 158 T HA 0.697 5.047 4.350 0.000 0.000 0.292 158 T C -1.325 173.125 174.700 -0.417 0.000 1.064 158 T CA -0.765 61.228 62.100 -0.178 0.000 1.011 158 T CB 1.752 70.564 68.868 -0.092 0.000 1.152 158 T HN 0.445 nan 8.240 nan 0.000 0.510 159 W N 1.167 122.453 121.300 -0.025 0.000 2.424 159 W HA 0.556 5.216 4.660 0.000 0.000 0.318 159 W C -0.065 176.445 176.519 -0.015 0.000 1.016 159 W CA -0.398 56.933 57.345 -0.023 0.000 1.268 159 W CB 0.724 30.160 29.460 -0.040 0.000 1.297 159 W HN 0.824 nan 8.180 nan 0.000 0.428 160 N N 1.966 120.745 118.700 0.132 0.000 2.780 160 N HA -0.223 4.517 4.740 0.000 0.000 0.247 160 N C 0.177 175.715 175.510 0.047 0.000 1.076 160 N CA 1.473 54.579 53.050 0.093 0.000 0.688 160 N CB -1.678 36.884 38.487 0.126 0.000 0.957 160 N HN 0.476 nan 8.380 nan 0.000 0.551 161 S N -2.660 113.043 115.700 0.005 0.000 3.587 161 S HA -0.141 4.329 4.470 0.000 0.000 0.337 161 S C 1.431 176.036 174.600 0.008 0.000 1.119 161 S CA 1.809 60.005 58.200 -0.008 0.000 0.976 161 S CB -1.529 61.669 63.200 -0.002 0.000 0.922 161 S HN 1.709 nan 8.310 nan 0.000 0.503 162 G N -0.713 108.104 108.800 0.028 0.000 2.234 162 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 162 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 162 G C 1.073 176.002 174.900 0.048 0.000 0.997 162 G CA 1.148 46.270 45.100 0.037 0.000 0.623 162 G HN 1.611 nan 8.290 nan 0.000 0.514 163 S N -0.485 115.245 115.700 0.051 0.000 2.387 163 S HA 0.456 4.926 4.470 0.000 0.000 0.230 163 S C 1.746 176.378 174.600 0.053 0.000 1.035 163 S CA 2.717 60.946 58.200 0.048 0.000 1.014 163 S CB -0.566 62.664 63.200 0.050 0.000 0.836 163 S HN 2.189 nan 8.310 nan 0.000 0.466 164 L N -0.137 121.138 121.223 0.085 0.000 2.264 164 L HA 0.932 5.272 4.340 0.000 0.000 0.289 164 L C 1.105 178.014 176.870 0.065 0.000 1.044 164 L CA 0.321 55.202 54.840 0.068 0.000 0.807 164 L CB 0.099 42.215 42.059 0.094 0.000 1.192 164 L HN 0.610 nan 8.230 nan 0.000 0.425 165 S N 1.428 117.135 115.700 0.011 0.000 2.818 165 S HA 0.637 5.107 4.470 0.000 0.000 0.251 165 S C 1.440 176.008 174.600 -0.053 0.000 1.083 165 S CA 0.768 58.967 58.200 -0.001 0.000 0.871 165 S CB -0.255 62.947 63.200 0.004 0.000 0.831 165 S HN 1.929 nan 8.310 nan 0.000 0.470 166 S N 0.852 116.515 115.700 -0.063 0.000 2.510 166 S HA 0.502 4.972 4.470 0.000 0.000 0.279 166 S C 1.246 175.754 174.600 -0.155 0.000 1.284 166 S CA 0.066 58.213 58.200 -0.089 0.000 1.059 166 S CB -0.466 62.696 63.200 -0.063 0.000 0.901 166 S HN 1.944 nan 8.310 nan 0.000 0.491 167 G N 1.206 109.881 108.800 -0.208 0.000 2.131 167 G HA2 -0.078 3.882 3.960 0.000 0.000 0.223 167 G HA3 -0.078 3.882 3.960 0.000 0.000 0.223 167 G C -0.011 174.586 174.900 -0.505 0.000 0.990 167 G CA 0.052 44.960 45.100 -0.320 0.000 0.671 167 G HN 1.317 nan 8.290 nan 0.000 0.521 168 V N 2.280 121.921 119.914 -0.456 0.000 2.435 168 V HA 0.703 4.823 4.120 0.000 0.000 0.290 168 V C -0.195 175.639 176.094 -0.432 0.000 1.030 168 V CA -0.929 61.097 62.300 -0.456 0.000 0.881 168 V CB 1.661 33.359 31.823 -0.207 0.000 0.983 168 V HN 0.358 nan 8.190 nan 0.000 0.445 169 H N 1.860 120.819 119.070 -0.185 0.000 2.689 169 H HA 0.536 5.092 4.556 0.000 0.000 0.346 169 H C -0.615 174.529 175.328 -0.306 0.000 1.037 169 H CA -0.581 55.281 56.048 -0.311 0.000 1.234 169 H CB 2.171 31.639 29.762 -0.489 0.000 1.572 169 H HN 0.540 nan 8.280 nan 0.000 0.524 170 T N 4.324 118.775 114.554 -0.171 0.000 2.809 170 T HA 0.366 4.716 4.350 0.000 0.000 0.284 170 T C 0.124 174.704 174.700 -0.200 0.000 0.992 170 T CA -0.560 61.506 62.100 -0.057 0.000 0.957 170 T CB 0.411 69.314 68.868 0.059 0.000 0.942 170 T HN 0.169 nan 8.240 nan 0.000 0.439 171 F N 3.086 123.103 119.950 0.110 0.000 2.380 171 F HA 0.429 4.956 4.527 0.000 0.000 0.325 171 F C -1.795 174.045 175.800 0.067 0.000 1.136 171 F CA -2.376 55.668 58.000 0.074 0.000 1.171 171 F CB 0.093 39.133 39.000 0.067 0.000 1.230 171 F HN 0.304 nan 8.300 nan 0.000 0.554 172 P HA 0.201 nan 4.420 nan 0.000 0.271 172 P C -0.701 176.683 177.300 0.140 0.000 1.220 172 P CA -0.197 62.981 63.100 0.131 0.000 0.768 172 P CB 0.597 32.354 31.700 0.096 0.000 0.848 173 A N 3.286 126.167 122.820 0.102 0.000 2.433 173 A HA 0.396 4.716 4.320 0.000 0.000 0.250 173 A C 0.185 177.839 177.584 0.116 0.000 1.113 173 A CA 0.251 52.346 52.037 0.096 0.000 0.794 173 A CB -0.175 18.825 19.000 0.001 0.000 1.067 173 A HN 0.511 nan 8.150 nan 0.000 0.510 174 V N -4.372 115.646 119.914 0.173 0.000 2.808 174 V HA 0.789 4.909 4.120 0.000 0.000 0.308 174 V C -0.247 175.995 176.094 0.246 0.000 1.099 174 V CA -0.436 61.974 62.300 0.184 0.000 0.920 174 V CB 0.685 32.566 31.823 0.097 0.000 1.014 174 V HN 1.787 nan 8.190 nan 0.000 0.425 175 L N 2.149 123.497 121.223 0.208 0.000 2.275 175 L HA 1.042 5.382 4.340 0.000 0.000 0.288 175 L C 0.293 177.139 176.870 -0.041 0.000 1.046 175 L CA 0.088 54.928 54.840 -0.001 0.000 0.805 175 L CB 0.547 42.567 42.059 -0.064 0.000 1.193 175 L HN 1.748 nan 8.230 nan 0.000 0.426 176 Q N 2.535 122.280 119.800 -0.091 0.000 2.414 176 Q HA 0.769 5.109 4.340 0.000 0.000 0.256 176 Q C 0.476 176.412 176.000 -0.106 0.000 0.974 176 Q CA 0.109 55.870 55.803 -0.071 0.000 0.723 176 Q CB 0.494 29.207 28.738 -0.041 0.000 1.281 176 Q HN 2.941 nan 8.270 nan 0.000 0.470 177 S N 0.246 115.880 115.700 -0.111 0.000 3.530 177 S HA 0.344 4.814 4.470 0.000 0.000 0.472 177 S C 0.957 175.438 174.600 -0.198 0.000 0.818 177 S CA 1.224 59.346 58.200 -0.129 0.000 1.367 177 S CB -2.437 60.706 63.200 -0.095 0.000 0.912 177 S HN 2.541 nan 8.310 nan 0.000 0.672 178 D N -2.533 117.706 120.400 -0.267 0.000 2.755 178 D HA 0.460 5.100 4.640 0.000 0.000 0.228 178 D C 0.993 177.008 176.300 -0.475 0.000 1.172 178 D CA 2.150 55.880 54.000 -0.451 0.000 0.630 178 D CB -2.285 38.221 40.800 -0.491 0.000 1.040 178 D HN 2.549 nan 8.370 nan 0.000 0.418 179 L N -1.389 119.632 121.223 -0.336 0.000 2.562 179 L HA 0.741 5.081 4.340 0.000 0.000 0.266 179 L C -0.231 176.497 176.870 -0.236 0.000 0.949 179 L CA -1.396 53.323 54.840 -0.201 0.000 0.879 179 L CB 0.802 42.789 42.059 -0.121 0.000 1.278 179 L HN 0.413 nan 8.230 nan 0.000 0.404 180 Y N 0.890 121.097 120.300 -0.155 0.000 2.307 180 Y HA 0.776 5.326 4.550 0.000 0.000 0.324 180 Y C 0.985 176.505 175.900 -0.634 0.000 1.238 180 Y CA -0.081 57.770 58.100 -0.415 0.000 1.280 180 Y CB 2.083 40.191 38.460 -0.586 0.000 1.248 180 Y HN 0.704 nan 8.280 nan 0.000 0.508 181 T N 3.943 118.388 114.554 -0.181 0.000 2.993 181 T HA 0.575 4.925 4.350 0.000 0.000 0.312 181 T C -1.493 173.236 174.700 0.050 0.000 1.115 181 T CA -0.728 61.319 62.100 -0.089 0.000 1.027 181 T CB 1.177 70.045 68.868 -0.001 0.000 1.116 181 T HN 0.495 nan 8.240 nan 0.000 0.464 182 L N -0.181 121.134 121.223 0.154 0.000 2.502 182 L HA 1.067 5.407 4.340 0.000 0.000 0.253 182 L C -0.775 176.237 176.870 0.236 0.000 1.070 182 L CA -0.859 54.109 54.840 0.214 0.000 0.871 182 L CB 1.762 43.983 42.059 0.270 0.000 1.487 182 L HN 0.563 nan 8.230 nan 0.000 0.408 183 S N -0.275 115.602 115.700 0.294 0.000 2.548 183 S HA 0.791 5.261 4.470 0.000 0.000 0.276 183 S C -1.320 173.560 174.600 0.468 0.000 1.129 183 S CA -0.177 58.214 58.200 0.318 0.000 0.931 183 S CB 1.513 64.846 63.200 0.223 0.000 1.068 183 S HN 1.137 nan 8.310 nan 0.000 0.480 184 S N 2.243 118.188 115.700 0.409 0.000 2.501 184 S HA 0.803 5.273 4.470 0.000 0.000 0.301 184 S C -0.559 174.303 174.600 0.436 0.000 1.096 184 S CA -0.322 58.139 58.200 0.436 0.000 1.063 184 S CB 1.243 64.733 63.200 0.482 0.000 1.042 184 S HN 1.109 nan 8.310 nan 0.000 0.494 185 S N 2.807 118.644 115.700 0.229 0.000 2.566 185 S HA 0.841 5.311 4.470 0.000 0.000 0.298 185 S C -0.985 173.326 174.600 -0.482 0.000 1.083 185 S CA -0.647 57.532 58.200 -0.034 0.000 0.978 185 S CB 1.547 64.825 63.200 0.129 0.000 1.073 185 S HN 1.043 nan 8.310 nan 0.000 0.491 186 V N 1.527 120.990 119.914 -0.752 0.000 2.971 186 V HA 0.804 4.924 4.120 0.000 0.000 0.309 186 V C -1.229 174.517 176.094 -0.580 0.000 1.130 186 V CA -0.074 61.675 62.300 -0.919 0.000 0.964 186 V CB 2.311 33.146 31.823 -1.647 0.000 1.029 186 V HN 1.131 nan 8.190 nan 0.000 0.427 187 T N 5.253 119.540 114.554 -0.444 0.000 2.879 187 T HA 0.686 5.036 4.350 0.000 0.000 0.290 187 T C -0.735 173.825 174.700 -0.234 0.000 0.993 187 T CA -0.204 61.716 62.100 -0.300 0.000 0.975 187 T CB 1.347 70.083 68.868 -0.220 0.000 0.981 187 T HN 1.184 nan 8.240 nan 0.000 0.439 188 V N 1.793 121.592 119.914 -0.192 0.000 3.126 188 V HA 0.840 4.960 4.120 0.000 0.000 0.314 188 V C -3.079 172.982 176.094 -0.056 0.000 1.138 188 V CA -3.426 58.806 62.300 -0.113 0.000 1.034 188 V CB 1.669 33.437 31.823 -0.092 0.000 1.075 188 V HN 0.469 nan 8.190 nan 0.000 0.442 189 P HA 0.172 nan 4.420 nan 0.000 0.267 189 P C 1.023 178.350 177.300 0.044 0.000 1.205 189 P CA 0.572 63.677 63.100 0.008 0.000 0.765 189 P CB 0.921 32.630 31.700 0.015 0.000 0.828 190 S N 1.712 117.440 115.700 0.048 0.000 2.420 190 S HA -0.220 4.250 4.470 0.000 0.000 0.237 190 S C 1.816 176.488 174.600 0.120 0.000 1.023 190 S CA 1.784 60.039 58.200 0.093 0.000 0.991 190 S CB -1.360 61.882 63.200 0.070 0.000 0.792 190 S HN 0.550 nan 8.310 nan 0.000 0.488 191 S N 2.639 118.387 115.700 0.080 0.000 2.387 191 S HA -0.102 4.368 4.470 0.000 0.000 0.226 191 S C 1.998 176.649 174.600 0.084 0.000 1.026 191 S CA 1.061 59.301 58.200 0.068 0.000 0.972 191 S CB -1.133 62.092 63.200 0.042 0.000 0.814 191 S HN 0.817 nan 8.310 nan 0.000 0.477 192 S N -1.031 114.730 115.700 0.101 0.000 2.547 192 S HA 0.028 4.498 4.470 0.000 0.000 0.235 192 S C -0.040 174.683 174.600 0.205 0.000 0.980 192 S CA -0.220 58.050 58.200 0.116 0.000 0.941 192 S CB -0.620 62.636 63.200 0.094 0.000 0.763 192 S HN 0.742 nan 8.310 nan 0.000 0.532 193 W N 2.359 123.660 121.300 0.002 0.000 2.819 193 W HA 0.579 5.239 4.660 0.000 0.000 0.337 193 W C -2.569 173.956 176.519 0.010 0.000 1.077 193 W CA -2.091 55.259 57.345 0.008 0.000 1.226 193 W CB 1.773 31.236 29.460 0.005 0.000 1.419 193 W HN -0.161 nan 8.180 nan 0.000 0.502 194 P HA 0.019 nan 4.420 nan 0.000 0.258 194 P C 1.046 178.185 177.300 -0.269 0.000 1.416 194 P CA 0.589 63.122 63.100 -0.945 0.000 0.927 194 P CB 0.243 31.137 31.700 -1.343 0.000 1.444 195 S N 0.022 115.648 115.700 -0.124 0.000 2.359 195 S HA -0.158 4.312 4.470 0.000 0.000 0.224 195 S C 1.179 175.786 174.600 0.011 0.000 1.035 195 S CA 1.408 59.579 58.200 -0.047 0.000 1.018 195 S CB -1.404 61.786 63.200 -0.017 0.000 0.876 195 S HN 0.342 nan 8.310 nan 0.000 0.448 196 E N 2.017 122.260 120.200 0.071 0.000 1.963 196 E HA 0.470 4.820 4.350 0.000 0.000 0.274 196 E C 0.027 176.733 176.600 0.176 0.000 1.061 196 E CA -0.110 56.352 56.400 0.104 0.000 0.847 196 E CB -0.248 29.515 29.700 0.104 0.000 1.083 196 E HN 0.459 nan 8.360 nan 0.000 0.402 197 T N 1.032 115.671 114.554 0.142 0.000 2.897 197 T HA 0.117 4.467 4.350 0.000 0.000 0.304 197 T C 0.073 174.919 174.700 0.243 0.000 1.051 197 T CA 0.540 62.755 62.100 0.191 0.000 1.132 197 T CB -0.062 68.880 68.868 0.124 0.000 1.066 197 T HN 0.480 nan 8.240 nan 0.000 0.518 198 V N 5.864 125.968 119.914 0.318 0.000 2.443 198 V HA 0.509 4.629 4.120 0.000 0.000 0.293 198 V C 0.088 176.360 176.094 0.297 0.000 1.021 198 V CA -0.716 61.753 62.300 0.282 0.000 0.848 198 V CB 2.208 34.144 31.823 0.187 0.000 0.998 198 V HN 1.134 nan 8.190 nan 0.000 0.424 199 T N 2.892 117.602 114.554 0.260 0.000 2.893 199 T HA 0.470 4.820 4.350 0.000 0.000 0.291 199 T C -0.423 174.233 174.700 -0.073 0.000 1.028 199 T CA -0.549 61.627 62.100 0.128 0.000 0.995 199 T CB 1.649 70.549 68.868 0.053 0.000 1.051 199 T HN 0.912 nan 8.240 nan 0.000 0.470 200 C N 2.237 121.294 119.300 -0.405 0.000 2.298 200 C HA 0.723 5.183 4.460 0.000 0.000 0.323 200 C C -0.230 174.440 174.990 -0.532 0.000 1.284 200 C CA -1.153 57.261 59.018 -1.008 0.000 1.577 200 C CB -1.190 25.599 27.740 -1.584 0.000 2.249 200 C HN 0.903 nan 8.230 nan 0.000 0.497 201 N N 2.003 120.423 118.700 -0.467 0.000 2.456 201 N HA 0.624 5.364 4.740 0.000 0.000 0.288 201 N C -1.071 174.281 175.510 -0.265 0.000 1.059 201 N CA -0.591 52.297 53.050 -0.270 0.000 0.946 201 N CB 1.790 40.166 38.487 -0.186 0.000 1.150 201 N HN 0.618 nan 8.380 nan 0.000 0.479 202 V N 1.340 121.142 119.914 -0.186 0.000 2.398 202 V HA 0.561 4.681 4.120 0.000 0.000 0.282 202 V C -0.416 175.615 176.094 -0.106 0.000 1.014 202 V CA -0.824 61.384 62.300 -0.153 0.000 0.838 202 V CB 1.000 32.737 31.823 -0.143 0.000 1.018 202 V HN 0.830 nan 8.190 nan 0.000 0.432 203 A N 3.183 125.943 122.820 -0.099 0.000 2.301 203 A HA 0.664 4.984 4.320 0.000 0.000 0.298 203 A C -0.235 177.308 177.584 -0.067 0.000 1.185 203 A CA -0.302 51.691 52.037 -0.072 0.000 0.830 203 A CB 0.338 19.292 19.000 -0.077 0.000 1.112 203 A HN 0.912 nan 8.150 nan 0.000 0.508 204 H N 4.727 123.710 119.070 -0.144 0.000 2.675 204 H HA 0.290 4.846 4.556 0.000 0.000 0.258 204 H C -2.370 172.891 175.328 -0.112 0.000 1.271 204 H CA -1.679 54.265 56.048 -0.174 0.000 1.462 204 H CB 1.368 31.012 29.762 -0.196 0.000 1.467 204 H HN 0.360 nan 8.280 nan 0.000 0.501 205 P HA -0.228 nan 4.420 nan 0.000 0.219 205 P C 1.413 178.602 177.300 -0.185 0.000 1.158 205 P CA 2.483 65.457 63.100 -0.212 0.000 0.895 205 P CB 0.136 31.711 31.700 -0.209 0.000 0.792 206 A N -0.679 121.938 122.820 -0.339 0.000 2.076 206 A HA -0.154 4.166 4.320 0.000 0.000 0.220 206 A C 1.939 179.561 177.584 0.063 0.000 1.160 206 A CA 2.144 54.106 52.037 -0.124 0.000 0.653 206 A CB -1.125 17.804 19.000 -0.118 0.000 0.801 206 A HN 0.383 nan 8.150 nan 0.000 0.455 207 S N -2.546 113.259 115.700 0.176 0.000 2.730 207 S HA 0.311 4.781 4.470 0.000 0.000 0.244 207 S C 0.403 175.064 174.600 0.101 0.000 1.022 207 S CA 0.619 58.923 58.200 0.175 0.000 1.014 207 S CB -0.308 63.023 63.200 0.218 0.000 0.963 207 S HN 0.707 nan 8.310 nan 0.000 0.540 208 S N 1.755 117.490 115.700 0.058 0.000 3.559 208 S HA -0.136 4.334 4.470 0.000 0.000 0.369 208 S C 0.278 174.895 174.600 0.028 0.000 0.987 208 S CA 1.058 59.273 58.200 0.024 0.000 1.187 208 S CB -2.496 60.714 63.200 0.016 0.000 0.914 208 S HN 1.181 nan 8.310 nan 0.000 0.480 209 T N -1.598 112.984 114.554 0.047 0.000 2.841 209 T HA 0.680 5.030 4.350 0.000 0.000 0.285 209 T C -0.923 173.781 174.700 0.006 0.000 0.991 209 T CA -0.894 61.221 62.100 0.024 0.000 0.966 209 T CB 2.204 71.085 68.868 0.022 0.000 0.962 209 T HN 0.321 nan 8.240 nan 0.000 0.438 210 K N 2.831 123.220 120.400 -0.018 0.000 2.463 210 K HA 0.643 4.963 4.320 0.000 0.000 0.255 210 K C -0.831 175.742 176.600 -0.046 0.000 0.942 210 K CA -0.847 55.417 56.287 -0.038 0.000 0.814 210 K CB 1.610 34.086 32.500 -0.040 0.000 1.122 210 K HN 0.740 nan 8.250 nan 0.000 0.425 211 V N -0.067 119.809 119.914 -0.064 0.000 2.914 211 V HA 0.617 4.737 4.120 0.000 0.000 0.314 211 V C -0.981 175.061 176.094 -0.086 0.000 1.084 211 V CA -0.857 61.404 62.300 -0.066 0.000 0.963 211 V CB 1.942 33.725 31.823 -0.067 0.000 1.025 211 V HN 0.665 nan 8.190 nan 0.000 0.432 212 D N 1.912 122.270 120.400 -0.070 0.000 2.326 212 D HA 0.836 5.476 4.640 0.000 0.000 0.251 212 D C -0.014 176.249 176.300 -0.061 0.000 1.023 212 D CA 0.030 53.983 54.000 -0.077 0.000 0.966 212 D CB 1.908 42.679 40.800 -0.049 0.000 1.156 212 D HN 1.168 nan 8.370 nan 0.000 0.494 213 K N -0.442 119.922 120.400 -0.060 0.000 2.707 213 K HA 0.595 4.915 4.320 0.000 0.000 0.283 213 K C -0.213 176.401 176.600 0.024 0.000 1.105 213 K CA -0.828 55.450 56.287 -0.015 0.000 1.018 213 K CB -0.082 32.403 32.500 -0.025 0.000 1.315 213 K HN 0.626 nan 8.250 nan 0.000 0.495 214 K N 1.528 121.967 120.400 0.065 0.000 2.319 214 K HA 0.724 5.044 4.320 0.000 0.000 0.265 214 K C 0.159 176.868 176.600 0.182 0.000 1.000 214 K CA -0.064 56.297 56.287 0.123 0.000 0.943 214 K CB 0.220 32.789 32.500 0.115 0.000 0.950 214 K HN 0.650 nan 8.250 nan 0.000 0.485 215 I N 3.123 123.857 120.570 0.273 0.000 2.371 215 I HA 0.222 4.392 4.170 0.000 0.000 0.282 215 I C 0.159 176.604 176.117 0.547 0.000 1.031 215 I CA -1.129 60.377 61.300 0.343 0.000 1.180 215 I CB 0.231 38.401 38.000 0.284 0.000 1.336 215 I HN 0.523 nan 8.210 nan 0.000 0.467 216 V N 6.005 126.157 119.914 0.397 0.000 2.630 216 V HA 0.720 4.840 4.120 0.000 0.000 0.305 216 V C -2.282 173.997 176.094 0.309 0.000 1.046 216 V CA -1.966 60.509 62.300 0.292 0.000 0.934 216 V CB 1.364 33.253 31.823 0.110 0.000 1.003 216 V HN 0.508 nan 8.190 nan 0.000 0.451 217 P HA 0.177 nan 4.420 nan 0.000 0.267 217 P C -0.184 177.176 177.300 0.100 0.000 1.200 217 P CA -0.073 63.087 63.100 0.100 0.000 0.772 217 P CB 0.704 32.265 31.700 -0.233 0.000 0.855 218 R N 0.000 120.578 120.500 0.130 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 56.151 56.100 0.086 0.000 0.921 218 R CB 0.000 30.351 30.300 0.086 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535