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 1u9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2 P HA 0.365 nan 4.420 nan 0.000 0.271 2 P C -0.010 177.370 177.300 0.134 0.000 1.233 2 P CA -0.182 62.947 63.100 0.050 0.000 0.789 2 P CB 0.589 32.263 31.700 -0.043 0.000 0.951 3 D N -1.197 119.233 120.400 0.051 0.000 2.144 3 D HA -0.024 4.616 4.640 0.000 0.000 0.200 3 D C 0.324 176.663 176.300 0.064 0.000 0.978 3 D CA 1.417 55.455 54.000 0.064 0.000 0.833 3 D CB 0.084 40.875 40.800 -0.015 0.000 0.961 3 D HN 0.171 nan 8.370 nan 0.000 0.470 4 S N -0.931 114.683 115.700 -0.143 0.000 2.541 4 S HA 0.612 5.083 4.470 0.000 0.000 0.280 4 S C -1.151 173.097 174.600 -0.588 0.000 1.112 4 S CA -0.648 57.326 58.200 -0.376 0.000 0.925 4 S CB 2.132 65.201 63.200 -0.220 0.000 1.067 4 S HN -0.200 nan 8.310 nan 0.000 0.479 5 V N 3.217 122.619 119.914 -0.853 0.000 2.711 5 V HA 0.510 4.630 4.120 0.000 0.000 0.304 5 V C -1.554 174.228 176.094 -0.520 0.000 1.097 5 V CA -0.703 61.160 62.300 -0.730 0.000 0.906 5 V CB 2.168 33.475 31.823 -0.859 0.000 1.015 5 V HN 0.861 nan 8.190 nan 0.000 0.427 6 D N 2.744 122.877 120.400 -0.446 0.000 2.402 6 D HA 0.330 4.971 4.640 0.000 0.000 0.252 6 D C 0.030 176.160 176.300 -0.282 0.000 1.294 6 D CA -0.372 53.473 54.000 -0.258 0.000 0.948 6 D CB 1.149 41.851 40.800 -0.164 0.000 1.202 6 D HN 0.424 nan 8.370 nan 0.000 0.561 7 Y N 1.977 122.230 120.300 -0.078 0.000 2.574 7 Y HA 0.002 4.552 4.550 0.000 0.000 0.294 7 Y C 2.195 178.093 175.900 -0.004 0.000 1.142 7 Y CA 0.781 58.834 58.100 -0.078 0.000 1.314 7 Y CB 0.117 38.572 38.460 -0.008 0.000 0.991 7 Y HN 0.295 nan 8.280 nan 0.000 0.555 8 R N 0.109 120.667 120.500 0.097 0.000 2.115 8 R HA -0.100 4.241 4.340 0.000 0.000 0.230 8 R C 1.923 178.244 176.300 0.035 0.000 1.111 8 R CA 1.062 57.203 56.100 0.068 0.000 0.976 8 R CB -0.118 30.157 30.300 -0.041 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 K N 0.688 121.073 120.400 -0.026 0.000 2.288 9 K HA -0.056 4.264 4.320 0.000 0.000 0.201 9 K C 1.442 178.033 176.600 -0.015 0.000 1.048 9 K CA 0.828 57.092 56.287 -0.038 0.000 0.956 9 K CB 0.130 32.579 32.500 -0.086 0.000 0.746 9 K HN 0.185 nan 8.250 nan 0.000 0.461 10 K N -0.089 120.302 120.400 -0.014 0.000 2.393 10 K HA 0.045 4.365 4.320 0.000 0.000 0.193 10 K C 0.719 177.467 176.600 0.247 0.000 1.026 10 K CA 0.564 56.866 56.287 0.025 0.000 1.064 10 K CB 0.623 32.996 32.500 -0.213 0.000 0.833 10 K HN 0.303 nan 8.250 nan 0.000 0.521 11 G N 1.468 110.412 108.800 0.241 0.000 2.149 11 G HA2 -0.253 3.708 3.960 0.000 0.000 0.235 11 G HA3 -0.253 3.708 3.960 0.000 0.000 0.235 11 G C 0.045 175.166 174.900 0.369 0.000 1.018 11 G CA -0.149 45.104 45.100 0.256 0.000 0.728 11 G HN 0.289 nan 8.290 nan 0.000 0.508 12 Y N -0.693 119.680 120.300 0.122 0.000 2.485 12 Y HA 0.469 5.019 4.550 0.000 0.000 0.260 12 Y C 1.094 177.044 175.900 0.083 0.000 1.173 12 Y CA -0.636 57.527 58.100 0.105 0.000 1.252 12 Y CB 0.796 39.346 38.460 0.150 0.000 1.123 12 Y HN 0.198 nan 8.280 nan 0.000 0.524 13 V N 0.565 120.624 119.914 0.242 0.000 2.531 13 V HA 0.328 4.448 4.120 0.000 0.000 0.301 13 V C 0.219 176.401 176.094 0.146 0.000 1.034 13 V CA -1.180 61.233 62.300 0.190 0.000 0.865 13 V CB 1.661 33.629 31.823 0.242 0.000 0.995 13 V HN 0.234 nan 8.190 nan 0.000 0.424 14 T N 3.305 117.925 114.554 0.110 0.000 2.788 14 T HA 0.498 4.848 4.350 0.000 0.000 0.287 14 T C -2.492 172.269 174.700 0.102 0.000 1.007 14 T CA -1.659 60.493 62.100 0.087 0.000 1.005 14 T CB 0.945 69.847 68.868 0.057 0.000 1.012 14 T HN 0.443 nan 8.240 nan 0.000 0.530 15 P HA 0.162 nan 4.420 nan 0.000 0.268 15 P C -0.348 176.984 177.300 0.052 0.000 1.208 15 P CA -0.479 62.672 63.100 0.084 0.000 0.777 15 P CB 0.193 31.933 31.700 0.066 0.000 0.875 16 V N 3.842 123.777 119.914 0.035 0.000 2.673 16 V HA 0.005 4.125 4.120 0.000 0.000 0.303 16 V C 0.918 176.977 176.094 -0.058 0.000 1.046 16 V CA 0.604 62.870 62.300 -0.057 0.000 1.126 16 V CB -0.201 31.574 31.823 -0.081 0.000 0.934 16 V HN 0.492 nan 8.190 nan 0.000 0.487 17 K N 3.569 123.890 120.400 -0.132 0.000 2.303 17 K HA 0.456 4.776 4.320 0.000 0.000 0.233 17 K C -0.505 175.914 176.600 -0.302 0.000 1.046 17 K CA -0.907 55.279 56.287 -0.167 0.000 0.895 17 K CB 1.346 33.775 32.500 -0.118 0.000 1.220 17 K HN 0.635 nan 8.250 nan 0.000 0.470 18 N N 1.090 119.610 118.700 -0.299 0.000 2.448 18 N HA 0.015 4.755 4.740 0.000 0.000 0.279 18 N C 0.599 175.888 175.510 -0.368 0.000 1.025 18 N CA -0.188 52.709 53.050 -0.255 0.000 0.898 18 N CB 0.917 39.363 38.487 -0.067 0.000 1.303 18 N HN 0.435 nan 8.380 nan 0.000 0.495 19 Q N 3.072 122.562 119.800 -0.518 0.000 2.541 19 Q HA 0.106 4.446 4.340 0.000 0.000 0.215 19 Q C 1.018 177.112 176.000 0.157 0.000 0.977 19 Q CA 0.609 56.220 55.803 -0.319 0.000 0.934 19 Q CB 0.085 28.681 28.738 -0.238 0.000 0.988 19 Q HN 0.764 nan 8.270 nan 0.000 0.521 20 G N 1.706 110.550 108.800 0.073 0.000 2.550 20 G HA2 -0.353 3.607 3.960 0.000 0.000 0.277 20 G HA3 -0.353 3.607 3.960 0.000 0.000 0.277 20 G C -0.070 174.852 174.900 0.036 0.000 1.190 20 G CA 0.219 45.374 45.100 0.092 0.000 0.971 20 G HN 0.402 nan 8.290 nan 0.000 0.559 21 Q N 0.205 120.028 119.800 0.037 0.000 2.296 21 Q HA 0.387 4.728 4.340 0.000 0.000 0.273 21 Q C 0.057 176.071 176.000 0.023 0.000 0.900 21 Q CA 0.347 56.151 55.803 0.002 0.000 0.993 21 Q CB 0.046 28.777 28.738 -0.011 0.000 1.132 21 Q HN 0.668 nan 8.270 nan 0.000 0.439 22 c N -1.696 116.945 118.600 0.068 0.000 2.698 22 c HA 0.694 5.264 4.570 0.000 0.000 0.309 22 c C 0.868 175.026 174.090 0.113 0.000 1.186 22 c CA -0.527 55.859 56.329 0.094 0.000 1.474 22 c CB 1.429 44.020 42.510 0.136 0.000 2.020 22 c HN 0.569 nan 8.230 nan 0.000 0.474 23 G N 3.263 112.130 108.800 0.112 0.000 3.541 23 G HA2 0.318 4.279 3.960 0.000 0.000 0.253 23 G HA3 0.318 4.279 3.960 0.000 0.000 0.253 23 G C 0.695 175.711 174.900 0.193 0.000 1.017 23 G CA 0.386 45.570 45.100 0.140 0.000 1.832 23 G HN 1.243 nan 8.290 nan 0.000 0.649 24 S N -0.962 114.806 115.700 0.114 0.000 2.573 24 S HA -0.019 4.451 4.470 0.000 0.000 0.244 24 S C 2.132 176.607 174.600 -0.209 0.000 0.984 24 S CA 0.100 58.196 58.200 -0.174 0.000 1.001 24 S CB -0.929 62.221 63.200 -0.083 0.000 0.788 24 S HN 0.722 nan 8.310 nan 0.000 0.456 25 C N 1.028 120.350 119.300 0.036 0.000 2.391 25 C HA -0.116 4.344 4.460 0.000 0.000 0.276 25 C C 2.679 177.620 174.990 -0.082 0.000 1.217 25 C CA 0.726 59.765 59.018 0.036 0.000 1.766 25 C CB -2.084 25.732 27.740 0.126 0.000 2.046 25 C HN 0.905 nan 8.230 nan 0.000 0.475 26 W N 2.425 123.682 121.300 -0.072 0.000 2.374 26 W HA 0.052 4.712 4.660 0.000 0.000 0.288 26 W C 2.170 178.587 176.519 -0.171 0.000 1.218 26 W CA 1.246 58.497 57.345 -0.157 0.000 1.245 26 W CB -1.382 27.957 29.460 -0.200 0.000 1.126 26 W HN 0.486 nan 8.180 nan 0.000 0.545 27 A N 0.816 122.965 122.820 -1.118 0.000 1.897 27 A HA -0.039 4.281 4.320 0.000 0.000 0.215 27 A C 1.861 179.056 177.584 -0.649 0.000 1.181 27 A CA 1.217 52.597 52.037 -1.096 0.000 0.620 27 A CB -1.354 16.765 19.000 -1.469 0.000 0.821 27 A HN 0.207 nan 8.150 nan 0.000 0.443 28 F N 0.024 119.690 119.950 -0.474 0.000 2.186 28 F HA -0.117 4.410 4.527 0.000 0.000 0.299 28 F C 2.951 178.609 175.800 -0.236 0.000 1.090 28 F CA 1.516 59.313 58.000 -0.339 0.000 1.307 28 F CB -0.260 38.537 39.000 -0.338 0.000 1.019 28 F HN 0.270 nan 8.300 nan 0.000 0.489 29 S N -0.777 114.889 115.700 -0.056 0.000 2.368 29 S HA -0.171 4.299 4.470 0.000 0.000 0.225 29 S C 2.326 176.921 174.600 -0.007 0.000 1.030 29 S CA 1.770 59.941 58.200 -0.049 0.000 0.999 29 S CB -0.440 62.712 63.200 -0.079 0.000 0.844 29 S HN 0.288 nan 8.310 nan 0.000 0.459 30 S N 0.993 116.641 115.700 -0.086 0.000 2.355 30 S HA -0.094 4.376 4.470 0.000 0.000 0.222 30 S C 2.058 176.700 174.600 0.071 0.000 1.031 30 S CA 1.404 59.554 58.200 -0.083 0.000 0.993 30 S CB -0.626 62.379 63.200 -0.326 0.000 0.859 30 S HN 0.698 nan 8.310 nan 0.000 0.453 31 V N 1.145 121.017 119.914 -0.069 0.000 2.490 31 V HA 0.010 4.130 4.120 0.000 0.000 0.250 31 V C 2.179 178.282 176.094 0.014 0.000 1.061 31 V CA 2.009 64.281 62.300 -0.046 0.000 1.064 31 V CB -1.607 30.110 31.823 -0.178 0.000 0.670 31 V HN 0.418 nan 8.190 nan 0.000 0.461 32 G N 0.016 108.828 108.800 0.021 0.000 2.442 32 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 32 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 32 G C 1.713 176.654 174.900 0.068 0.000 1.141 32 G CA 1.238 46.365 45.100 0.045 0.000 0.763 32 G HN 0.929 nan 8.290 nan 0.000 0.554 33 A N 0.307 123.198 122.820 0.118 0.000 1.929 33 A HA 0.230 4.550 4.320 0.000 0.000 0.216 33 A C 2.396 180.028 177.584 0.081 0.000 1.176 33 A CA 0.962 53.071 52.037 0.119 0.000 0.628 33 A CB -0.294 18.843 19.000 0.228 0.000 0.816 33 A HN 0.338 nan 8.150 nan 0.000 0.444 34 L N -0.670 120.628 121.223 0.125 0.000 2.141 34 L HA -0.168 4.172 4.340 0.000 0.000 0.209 34 L C 2.480 179.364 176.870 0.024 0.000 1.094 34 L CA 1.385 56.272 54.840 0.078 0.000 0.763 34 L CB -0.467 41.665 42.059 0.121 0.000 0.908 34 L HN 0.438 nan 8.230 nan 0.000 0.437 35 E N -0.027 120.184 120.200 0.018 0.000 2.110 35 E HA -0.167 4.183 4.350 0.000 0.000 0.193 35 E C 2.249 178.824 176.600 -0.042 0.000 0.988 35 E CA 1.019 57.413 56.400 -0.010 0.000 0.804 35 E CB -0.292 29.410 29.700 0.004 0.000 0.745 35 E HN 0.545 nan 8.360 nan 0.000 0.458 36 G N 0.948 109.733 108.800 -0.025 0.000 2.421 36 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 36 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 36 G C 1.533 176.381 174.900 -0.087 0.000 1.171 36 G CA 0.466 45.539 45.100 -0.045 0.000 0.775 36 G HN 0.084 nan 8.290 nan 0.000 0.543 37 Q N -0.223 119.544 119.800 -0.055 0.000 2.119 37 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 37 Q C 2.576 178.535 176.000 -0.068 0.000 0.972 37 Q CA 0.721 56.495 55.803 -0.047 0.000 0.847 37 Q CB -0.734 27.990 28.738 -0.023 0.000 0.903 37 Q HN 0.471 nan 8.270 nan 0.000 0.433 38 L N 1.321 122.503 121.223 -0.068 0.000 2.046 38 L HA -0.193 4.147 4.340 0.000 0.000 0.208 38 L C 2.240 179.034 176.870 -0.126 0.000 1.077 38 L CA 1.955 56.752 54.840 -0.071 0.000 0.747 38 L CB -0.496 41.533 42.059 -0.050 0.000 0.896 38 L HN 0.031 nan 8.230 nan 0.000 0.432 39 K N 0.208 120.480 120.400 -0.213 0.000 2.057 39 K HA -0.230 4.090 4.320 0.000 0.000 0.207 39 K C 2.259 178.603 176.600 -0.426 0.000 1.049 39 K CA 1.962 58.032 56.287 -0.362 0.000 0.931 39 K CB -0.385 31.772 32.500 -0.572 0.000 0.714 39 K HN 0.338 nan 8.250 nan 0.000 0.440 40 K N -0.001 120.162 120.400 -0.395 0.000 2.063 40 K HA -0.185 4.136 4.320 0.000 0.000 0.208 40 K C 2.244 178.816 176.600 -0.047 0.000 1.048 40 K CA 2.250 58.453 56.287 -0.140 0.000 0.928 40 K CB -0.182 32.356 32.500 0.063 0.000 0.713 40 K HN 0.191 nan 8.250 nan 0.000 0.442 41 K N -0.032 120.335 120.400 -0.054 0.000 2.228 41 K HA -0.047 4.273 4.320 0.000 0.000 0.202 41 K C 1.758 178.341 176.600 -0.029 0.000 1.051 41 K CA 1.646 57.919 56.287 -0.024 0.000 0.960 41 K CB -0.575 31.914 32.500 -0.018 0.000 0.743 41 K HN 0.602 nan 8.250 nan 0.000 0.458 42 T N -6.513 108.010 114.554 -0.053 0.000 2.954 42 T HA 0.387 4.737 4.350 0.000 0.000 0.252 42 T C 1.795 176.468 174.700 -0.044 0.000 0.983 42 T CA 1.257 63.333 62.100 -0.040 0.000 0.941 42 T CB 0.711 69.556 68.868 -0.037 0.000 1.141 42 T HN 1.285 nan 8.240 nan 0.000 0.500 43 G N 2.453 111.206 108.800 -0.078 0.000 2.213 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 43 G C -0.033 174.824 174.900 -0.072 0.000 0.991 43 G CA 0.160 45.219 45.100 -0.068 0.000 0.629 43 G HN 0.955 nan 8.290 nan 0.000 0.517 44 K N 0.147 120.504 120.400 -0.072 0.000 2.156 44 K HA 0.779 5.099 4.320 0.000 0.000 0.271 44 K C -0.734 175.822 176.600 -0.073 0.000 0.995 44 K CA -1.086 55.168 56.287 -0.055 0.000 0.890 44 K CB 2.629 35.109 32.500 -0.033 0.000 1.073 44 K HN 0.290 nan 8.250 nan 0.000 0.454 45 L N 4.190 125.383 121.223 -0.050 0.000 2.265 45 L HA 0.431 4.772 4.340 0.000 0.000 0.289 45 L C -1.473 175.387 176.870 -0.017 0.000 1.033 45 L CA -0.634 54.181 54.840 -0.042 0.000 0.814 45 L CB 1.024 43.073 42.059 -0.016 0.000 1.203 45 L HN 0.781 nan 8.230 nan 0.000 0.423 46 L N 4.730 125.943 121.223 -0.017 0.000 2.388 46 L HA 0.597 4.937 4.340 0.000 0.000 0.264 46 L C -0.922 175.947 176.870 -0.001 0.000 0.998 46 L CA -0.404 54.432 54.840 -0.005 0.000 0.817 46 L CB 2.065 44.119 42.059 -0.009 0.000 1.338 46 L HN 0.513 nan 8.230 nan 0.000 0.414 47 N N 4.475 123.178 118.700 0.005 0.000 2.420 47 N HA 0.363 5.103 4.740 0.000 0.000 0.262 47 N C -0.699 174.803 175.510 -0.013 0.000 1.144 47 N CA 0.014 53.065 53.050 0.001 0.000 0.952 47 N CB 0.774 39.268 38.487 0.012 0.000 1.081 47 N HN 0.535 nan 8.380 nan 0.000 0.480 48 L N 0.231 121.434 121.223 -0.033 0.000 2.431 48 L HA 0.290 4.630 4.340 0.000 0.000 0.260 48 L C 1.117 177.929 176.870 -0.097 0.000 1.098 48 L CA -0.655 54.158 54.840 -0.045 0.000 0.800 48 L CB 0.780 42.817 42.059 -0.037 0.000 1.210 48 L HN 0.368 nan 8.230 nan 0.000 0.465 49 S N 1.904 117.540 115.700 -0.106 0.000 2.411 49 S HA 0.227 4.697 4.470 0.000 0.000 0.304 49 S C -1.432 172.975 174.600 -0.321 0.000 1.098 49 S CA -1.568 56.528 58.200 -0.174 0.000 1.068 49 S CB 0.495 63.614 63.200 -0.135 0.000 1.032 49 S HN 0.344 nan 8.310 nan 0.000 0.511 50 P HA -0.126 nan 4.420 nan 0.000 0.219 50 P C 1.310 178.332 177.300 -0.463 0.000 1.150 50 P CA 0.745 63.442 63.100 -0.673 0.000 0.814 50 P CB 0.243 31.136 31.700 -1.345 0.000 0.787 51 Q N 0.661 120.305 119.800 -0.260 0.000 2.135 51 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 51 Q C 2.254 177.852 176.000 -0.670 0.000 0.981 51 Q CA 1.618 57.266 55.803 -0.258 0.000 0.856 51 Q CB -1.234 27.465 28.738 -0.065 0.000 0.902 51 Q HN 0.058 nan 8.270 nan 0.000 0.425 52 N N -0.321 117.779 118.700 -1.000 0.000 2.094 52 N HA -0.159 4.581 4.740 0.000 0.000 0.191 52 N C 1.504 176.704 175.510 -0.516 0.000 1.023 52 N CA 1.592 53.989 53.050 -1.089 0.000 0.857 52 N CB -0.220 37.914 38.487 -0.588 0.000 1.013 52 N HN 0.388 nan 8.380 nan 0.000 0.426 53 L N -0.501 120.479 121.223 -0.406 0.000 2.072 53 L HA -0.055 4.285 4.340 0.000 0.000 0.205 53 L C 2.409 179.190 176.870 -0.149 0.000 1.079 53 L CA 0.492 55.156 54.840 -0.293 0.000 0.752 53 L CB -0.501 41.394 42.059 -0.274 0.000 0.906 53 L HN -0.034 nan 8.230 nan 0.000 0.436 54 V N 0.261 120.035 119.914 -0.233 0.000 2.255 54 V HA -0.316 3.805 4.120 0.000 0.000 0.247 54 V C 2.132 178.228 176.094 0.005 0.000 1.051 54 V CA 2.131 64.399 62.300 -0.053 0.000 1.018 54 V CB -0.478 31.278 31.823 -0.111 0.000 0.641 54 V HN 0.436 nan 8.190 nan 0.000 0.445 55 D N -0.730 119.625 120.400 -0.075 0.000 2.144 55 D HA -0.110 4.531 4.640 0.000 0.000 0.200 55 D C 1.907 178.192 176.300 -0.025 0.000 0.978 55 D CA 1.736 55.730 54.000 -0.009 0.000 0.833 55 D CB -0.232 40.618 40.800 0.082 0.000 0.961 55 D HN 0.548 nan 8.370 nan 0.000 0.470 56 c N -0.211 118.307 118.600 -0.136 0.000 3.019 56 c HA 0.238 4.808 4.570 0.000 0.000 0.295 56 c C 1.037 174.899 174.090 -0.379 0.000 1.256 56 c CA -0.546 55.654 56.329 -0.214 0.000 1.706 56 c CB -0.023 42.345 42.510 -0.236 0.000 2.153 56 c HN -0.050 nan 8.230 nan 0.000 0.618 57 V N 3.669 123.353 119.914 -0.384 0.000 2.341 57 V HA 0.064 4.184 4.120 0.000 0.000 0.248 57 V C 1.600 177.615 176.094 -0.132 0.000 1.107 57 V CA 0.986 63.109 62.300 -0.295 0.000 1.069 57 V CB -0.268 31.444 31.823 -0.185 0.000 1.177 57 V HN 0.703 nan 8.190 nan 0.000 0.492 58 S N 2.636 118.294 115.700 -0.069 0.000 2.447 58 S HA -0.112 4.359 4.470 0.000 0.000 0.233 58 S C 1.400 175.969 174.600 -0.051 0.000 1.006 58 S CA 0.694 58.872 58.200 -0.036 0.000 0.957 58 S CB -0.075 63.128 63.200 0.005 0.000 0.773 58 S HN 0.683 nan 8.310 nan 0.000 0.507 59 E N 1.574 121.737 120.200 -0.061 0.000 2.418 59 E HA 0.185 4.535 4.350 0.000 0.000 0.197 59 E C 0.087 176.605 176.600 -0.137 0.000 1.026 59 E CA 0.212 56.568 56.400 -0.074 0.000 0.862 59 E CB -0.245 29.421 29.700 -0.056 0.000 0.799 59 E HN 0.544 nan 8.360 nan 0.000 0.518 60 N N 0.437 119.005 118.700 -0.221 0.000 2.530 60 N HA 0.108 4.848 4.740 0.000 0.000 0.283 60 N C -0.076 175.290 175.510 -0.239 0.000 1.238 60 N CA -0.388 52.431 53.050 -0.385 0.000 0.971 60 N CB 0.728 38.699 38.487 -0.861 0.000 1.195 60 N HN -0.210 nan 8.380 nan 0.000 0.583 61 D N -0.035 120.213 120.400 -0.253 0.000 2.643 61 D HA 0.247 4.887 4.640 0.000 0.000 0.244 61 D C 1.152 177.479 176.300 0.046 0.000 1.257 61 D CA -0.096 53.853 54.000 -0.085 0.000 0.831 61 D CB -0.122 40.628 40.800 -0.085 0.000 1.043 61 D HN 0.712 nan 8.370 nan 0.000 0.488 62 G N 1.046 109.940 108.800 0.156 0.000 2.665 62 G HA2 -0.425 3.535 3.960 0.000 0.000 0.326 62 G HA3 -0.425 3.535 3.960 0.000 0.000 0.326 62 G C 1.376 176.477 174.900 0.335 0.000 1.231 62 G CA 0.623 45.888 45.100 0.275 0.000 0.992 62 G HN 0.451 nan 8.290 nan 0.000 0.549 63 c N 1.978 120.686 118.600 0.181 0.000 2.576 63 c HA 0.451 5.021 4.570 0.000 0.000 0.267 63 c C 2.559 176.733 174.090 0.140 0.000 1.364 63 c CA 0.853 57.276 56.329 0.155 0.000 1.723 63 c CB -1.103 41.458 42.510 0.084 0.000 1.778 63 c HN 1.030 nan 8.230 nan 0.000 0.572 64 G N -0.382 108.492 108.800 0.124 0.000 3.189 64 G HA2 0.491 4.451 3.960 0.000 0.000 0.225 64 G HA3 0.491 4.451 3.960 0.000 0.000 0.225 64 G C 0.608 175.536 174.900 0.048 0.000 1.159 64 G CA 0.787 45.926 45.100 0.065 0.000 0.763 64 G HN 0.812 nan 8.290 nan 0.000 0.549 65 G N -2.104 106.775 108.800 0.131 0.000 2.440 65 G HA2 0.523 4.484 3.960 0.000 0.000 0.684 65 G HA3 0.523 4.484 3.960 0.000 0.000 0.684 65 G C -0.187 174.416 174.900 -0.495 0.000 1.309 65 G CA -0.284 44.813 45.100 -0.005 0.000 0.931 65 G HN 1.642 nan 8.290 nan 0.000 0.612 66 G N -1.595 106.623 108.800 -0.971 0.000 2.328 66 G HA2 0.657 4.618 3.960 0.000 0.000 0.295 66 G HA3 0.657 4.618 3.960 0.000 0.000 0.295 66 G C -1.736 172.440 174.900 -1.207 0.000 1.413 66 G CA -0.499 43.730 45.100 -1.450 0.000 0.817 66 G HN 1.189 nan 8.290 nan 0.000 0.546 67 Y N -0.157 119.729 120.300 -0.690 0.000 2.420 67 Y HA 0.519 5.070 4.550 0.000 0.000 0.334 67 Y C 1.670 177.370 175.900 -0.333 0.000 1.094 67 Y CA -0.781 57.093 58.100 -0.377 0.000 1.126 67 Y CB 2.111 40.394 38.460 -0.295 0.000 1.217 67 Y HN 0.430 nan 8.280 nan 0.000 0.462 68 M N 0.184 119.724 119.600 -0.100 0.000 2.175 68 M HA -0.135 4.346 4.480 0.000 0.000 0.264 68 M C 2.099 178.056 176.300 -0.572 0.000 1.063 68 M CA 1.897 56.995 55.300 -0.337 0.000 1.119 68 M CB -0.711 31.716 32.600 -0.288 0.000 1.377 68 M HN 0.867 nan 8.290 nan 0.000 0.415 69 T N -1.520 112.823 114.554 -0.351 0.000 2.720 69 T HA -0.162 4.188 4.350 0.000 0.000 0.268 69 T C 1.642 176.070 174.700 -0.453 0.000 1.037 69 T CA 1.982 63.734 62.100 -0.580 0.000 1.144 69 T CB -1.069 67.474 68.868 -0.541 0.000 0.864 69 T HN 0.497 nan 8.240 nan 0.000 0.444 70 N N 1.831 120.378 118.700 -0.256 0.000 2.104 70 N HA -0.005 4.735 4.740 0.000 0.000 0.190 70 N C 2.319 177.775 175.510 -0.090 0.000 1.024 70 N CA 0.945 53.908 53.050 -0.145 0.000 0.853 70 N CB -0.347 38.049 38.487 -0.151 0.000 1.008 70 N HN 0.552 nan 8.380 nan 0.000 0.424 71 A N 0.815 123.534 122.820 -0.169 0.000 1.902 71 A HA -0.109 4.212 4.320 0.000 0.000 0.217 71 A C 1.652 179.241 177.584 0.008 0.000 1.181 71 A CA 1.154 53.153 52.037 -0.063 0.000 0.623 71 A CB -0.686 18.265 19.000 -0.082 0.000 0.818 71 A HN 0.183 nan 8.150 nan 0.000 0.443 72 F N -0.118 119.836 119.950 0.007 0.000 2.186 72 F HA -0.106 4.421 4.527 0.000 0.000 0.299 72 F C 2.542 178.408 175.800 0.109 0.000 1.090 72 F CA 1.234 59.255 58.000 0.037 0.000 1.307 72 F CB -0.880 38.098 39.000 -0.037 0.000 1.019 72 F HN 0.352 nan 8.300 nan 0.000 0.489 73 Q N -0.866 119.085 119.800 0.252 0.000 2.119 73 Q HA -0.253 4.087 4.340 0.000 0.000 0.201 73 Q C 2.267 178.377 176.000 0.183 0.000 0.972 73 Q CA 1.556 57.505 55.803 0.244 0.000 0.847 73 Q CB -0.445 28.422 28.738 0.213 0.000 0.903 73 Q HN 0.540 nan 8.270 nan 0.000 0.433 74 Y N 0.021 120.367 120.300 0.077 0.000 2.181 74 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 74 Y C 1.887 177.836 175.900 0.082 0.000 1.146 74 Y CA 1.484 59.623 58.100 0.066 0.000 1.164 74 Y CB -0.191 38.297 38.460 0.047 0.000 0.982 74 Y HN -0.076 nan 8.280 nan 0.000 0.515 75 V N 1.170 121.181 119.914 0.161 0.000 2.407 75 V HA -0.338 3.783 4.120 0.000 0.000 0.248 75 V C 2.443 178.525 176.094 -0.021 0.000 1.055 75 V CA 2.269 64.608 62.300 0.065 0.000 1.049 75 V CB -0.844 31.099 31.823 0.201 0.000 0.662 75 V HN 0.566 nan 8.190 nan 0.000 0.455 76 Q N 0.944 120.769 119.800 0.043 0.000 2.020 76 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 76 Q C 2.305 178.286 176.000 -0.033 0.000 0.982 76 Q CA 2.670 58.490 55.803 0.028 0.000 0.838 76 Q CB -0.263 28.523 28.738 0.080 0.000 0.899 76 Q HN 0.609 nan 8.270 nan 0.000 0.423 77 K N 0.924 121.284 120.400 -0.066 0.000 2.288 77 K HA -0.065 4.255 4.320 0.000 0.000 0.201 77 K C 1.295 177.802 176.600 -0.155 0.000 1.048 77 K CA 1.258 57.492 56.287 -0.088 0.000 0.956 77 K CB -0.753 31.710 32.500 -0.062 0.000 0.746 77 K HN 0.500 nan 8.250 nan 0.000 0.461 78 N N 0.014 118.541 118.700 -0.288 0.000 2.280 78 N HA -0.093 4.647 4.740 0.000 0.000 0.192 78 N C -0.498 174.936 175.510 -0.126 0.000 1.109 78 N CA 0.079 52.950 53.050 -0.298 0.000 0.855 78 N CB 0.189 38.253 38.487 -0.705 0.000 0.974 78 N HN 0.164 nan 8.380 nan 0.000 0.482 79 R N -0.686 119.761 120.500 -0.087 0.000 3.527 79 R HA -0.124 4.216 4.340 0.000 0.000 0.288 79 R C 0.327 176.620 176.300 -0.012 0.000 1.146 79 R CA 0.850 56.932 56.100 -0.029 0.000 0.778 79 R CB -2.473 27.825 30.300 -0.004 0.000 1.289 79 R HN 0.553 nan 8.270 nan 0.000 0.454 80 G N -1.039 107.752 108.800 -0.015 0.000 2.381 80 G HA2 0.135 4.096 3.960 0.000 0.000 0.672 80 G HA3 0.135 4.096 3.960 0.000 0.000 0.672 80 G C -1.033 173.898 174.900 0.052 0.000 1.324 80 G CA -0.473 44.639 45.100 0.020 0.000 0.975 80 G HN 0.341 nan 8.290 nan 0.000 0.593 81 I N -0.116 120.493 120.570 0.066 0.000 2.730 81 I HA 0.558 4.728 4.170 0.000 0.000 0.298 81 I C -0.888 175.263 176.117 0.056 0.000 1.089 81 I CA -1.081 60.271 61.300 0.086 0.000 1.041 81 I CB 1.944 39.990 38.000 0.078 0.000 1.235 81 I HN 0.579 nan 8.210 nan 0.000 0.423 82 D N 3.729 124.169 120.400 0.067 0.000 2.377 82 D HA 0.275 4.915 4.640 0.000 0.000 0.245 82 D C -0.124 176.201 176.300 0.041 0.000 1.196 82 D CA 0.054 54.097 54.000 0.072 0.000 0.962 82 D CB 1.359 42.260 40.800 0.167 0.000 1.127 82 D HN 0.568 nan 8.370 nan 0.000 0.471 83 S N -0.294 115.432 115.700 0.042 0.000 2.645 83 S HA 0.116 4.587 4.470 0.000 0.000 0.266 83 S C 1.095 175.720 174.600 0.043 0.000 1.258 83 S CA -0.506 57.710 58.200 0.026 0.000 0.990 83 S CB 1.575 64.788 63.200 0.022 0.000 0.967 83 S HN 0.440 nan 8.310 nan 0.000 0.556 84 E N 0.746 120.962 120.200 0.026 0.000 2.110 84 E HA -0.179 4.172 4.350 0.000 0.000 0.193 84 E C 1.124 177.765 176.600 0.069 0.000 0.988 84 E CA 1.901 58.327 56.400 0.043 0.000 0.804 84 E CB -0.473 29.244 29.700 0.028 0.000 0.745 84 E HN 0.699 nan 8.360 nan 0.000 0.458 85 D N 0.023 120.453 120.400 0.050 0.000 2.144 85 D HA -0.137 4.503 4.640 0.000 0.000 0.199 85 D C 1.657 177.984 176.300 0.045 0.000 0.984 85 D CA 1.579 55.605 54.000 0.043 0.000 0.834 85 D CB -0.219 40.597 40.800 0.028 0.000 0.955 85 D HN 0.380 nan 8.370 nan 0.000 0.465 86 A N -0.813 122.040 122.820 0.054 0.000 2.072 86 A HA -0.087 4.233 4.320 0.000 0.000 0.216 86 A C 0.430 178.061 177.584 0.079 0.000 1.156 86 A CA 0.556 52.619 52.037 0.043 0.000 0.701 86 A CB 0.073 19.095 19.000 0.037 0.000 0.816 86 A HN 0.219 nan 8.150 nan 0.000 0.458 87 Y N 0.191 120.486 120.300 -0.010 0.000 2.520 87 Y HA 0.359 4.909 4.550 0.001 0.000 0.339 87 Y C -3.019 172.884 175.900 0.006 0.000 1.113 87 Y CA -3.571 54.524 58.100 -0.007 0.000 1.255 87 Y CB 1.000 39.453 38.460 -0.011 0.000 1.099 87 Y HN 0.046 nan 8.280 nan 0.000 0.628 88 P HA 0.021 nan 4.420 nan 0.000 0.269 88 P C -0.791 176.628 177.300 0.199 0.000 1.209 88 P CA 0.188 63.395 63.100 0.179 0.000 0.776 88 P CB 0.680 32.445 31.700 0.108 0.000 0.876 89 Y N 2.958 123.286 120.300 0.046 0.000 2.436 89 Y HA 0.194 4.745 4.550 0.000 0.000 0.336 89 Y C 1.214 177.142 175.900 0.048 0.000 1.049 89 Y CA 0.095 58.210 58.100 0.026 0.000 1.294 89 Y CB 0.397 38.881 38.460 0.041 0.000 1.179 89 Y HN 0.187 nan 8.280 nan 0.000 0.520 90 V N 2.128 121.736 119.914 -0.509 0.000 3.604 90 V HA 0.392 4.512 4.120 0.000 0.000 0.277 90 V C 1.136 176.919 176.094 -0.518 0.000 1.399 90 V CA 0.337 62.422 62.300 -0.359 0.000 1.034 90 V CB 0.048 31.772 31.823 -0.165 0.000 0.824 90 V HN 1.216 nan 8.190 nan 0.000 0.439 91 G N 1.024 109.194 108.800 -1.050 0.000 2.160 91 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 91 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 91 G C -0.108 174.646 174.900 -0.243 0.000 1.022 91 G CA 0.587 45.315 45.100 -0.621 0.000 0.741 91 G HN 1.089 nan 8.290 nan 0.000 0.508 92 Q N -1.044 118.625 119.800 -0.219 0.000 2.522 92 Q HA 0.554 4.895 4.340 0.000 0.000 0.285 92 Q C -0.944 175.012 176.000 -0.073 0.000 0.982 92 Q CA -1.195 54.551 55.803 -0.095 0.000 0.805 92 Q CB 1.111 29.806 28.738 -0.072 0.000 1.457 92 Q HN 0.397 nan 8.270 nan 0.000 0.394 93 E N 1.317 121.503 120.200 -0.023 0.000 2.316 93 E HA 0.282 4.632 4.350 0.000 0.000 0.275 93 E C -0.654 175.949 176.600 0.004 0.000 1.029 93 E CA -0.128 56.272 56.400 0.000 0.000 0.871 93 E CB 1.104 30.818 29.700 0.023 0.000 1.022 93 E HN 0.392 nan 8.360 nan 0.000 0.418 94 E N 0.924 121.138 120.200 0.023 0.000 2.431 94 E HA 0.268 4.618 4.350 0.000 0.000 0.268 94 E C -0.754 175.878 176.600 0.054 0.000 0.953 94 E CA -0.928 55.491 56.400 0.033 0.000 0.810 94 E CB 1.624 31.346 29.700 0.038 0.000 1.369 94 E HN 0.555 nan 8.360 nan 0.000 0.440 95 S N -0.549 115.182 115.700 0.051 0.000 2.576 95 S HA 0.061 4.531 4.470 0.000 0.000 0.276 95 S C 0.382 175.046 174.600 0.108 0.000 1.339 95 S CA -0.857 57.379 58.200 0.061 0.000 1.039 95 S CB 0.743 63.969 63.200 0.043 0.000 0.902 95 S HN 0.632 nan 8.310 nan 0.000 0.516 96 c N 6.664 125.337 118.600 0.121 0.000 2.663 96 c HA 0.351 4.921 4.570 0.000 0.000 0.398 96 c C 0.486 174.691 174.090 0.192 0.000 1.356 96 c CA -0.607 55.836 56.329 0.189 0.000 1.629 96 c CB -1.951 40.653 42.510 0.156 0.000 2.402 96 c HN 0.935 nan 8.230 nan 0.000 0.598 97 M N 6.846 126.570 119.600 0.208 0.000 2.249 97 M HA 0.352 4.832 4.480 0.000 0.000 0.351 97 M C -1.222 175.164 176.300 0.144 0.000 1.180 97 M CA -0.308 55.012 55.300 0.035 0.000 1.127 97 M CB 0.853 33.251 32.600 -0.337 0.000 1.546 97 M HN 0.827 nan 8.290 nan 0.000 0.461 98 Y N 4.804 125.107 120.300 0.005 0.000 2.328 98 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 98 Y C -1.189 174.710 175.900 -0.001 0.000 0.966 98 Y CA -0.731 57.393 58.100 0.039 0.000 1.136 98 Y CB 0.908 39.393 38.460 0.041 0.000 1.170 98 Y HN 0.676 nan 8.280 nan 0.000 0.470 99 N N 8.967 127.347 118.700 -0.533 0.000 2.501 99 N HA 0.221 4.961 4.740 0.000 0.000 0.245 99 N C -2.041 173.094 175.510 -0.625 0.000 0.974 99 N CA -1.690 51.119 53.050 -0.402 0.000 0.941 99 N CB 1.772 40.127 38.487 -0.220 0.000 1.122 99 N HN 0.507 nan 8.380 nan 0.000 0.507 100 P HA -0.108 nan 4.420 nan 0.000 0.221 100 P C 0.799 178.010 177.300 -0.148 0.000 1.145 100 P CA 0.881 63.838 63.100 -0.238 0.000 0.795 100 P CB 0.310 32.022 31.700 0.020 0.000 0.775 101 T N -0.135 114.335 114.554 -0.139 0.000 2.616 101 T HA 0.284 4.634 4.350 0.000 0.000 0.327 101 T C 0.988 175.643 174.700 -0.075 0.000 1.049 101 T CA 0.473 62.525 62.100 -0.080 0.000 1.022 101 T CB -0.189 68.639 68.868 -0.067 0.000 1.009 101 T HN 0.041 nan 8.240 nan 0.000 0.535 102 G N 1.126 109.902 108.800 -0.040 0.000 2.503 102 G HA2 0.425 4.385 3.960 0.000 0.000 0.257 102 G HA3 0.425 4.385 3.960 0.000 0.000 0.257 102 G C -0.393 174.492 174.900 -0.025 0.000 1.214 102 G CA -0.514 44.571 45.100 -0.026 0.000 0.839 102 G HN 0.395 nan 8.290 nan 0.000 0.559 103 K N 0.246 120.638 120.400 -0.013 0.000 2.154 103 K HA 0.466 4.786 4.320 0.000 0.000 0.264 103 K C 1.135 177.738 176.600 0.005 0.000 1.008 103 K CA -0.396 55.891 56.287 0.000 0.000 0.937 103 K CB 1.428 33.935 32.500 0.010 0.000 1.002 103 K HN 0.382 nan 8.250 nan 0.000 0.469 104 A N 0.432 123.259 122.820 0.011 0.000 2.081 104 A HA 0.360 4.681 4.320 0.000 0.000 0.214 104 A C 0.476 178.064 177.584 0.007 0.000 1.158 104 A CA 1.288 53.329 52.037 0.008 0.000 0.724 104 A CB 0.048 19.053 19.000 0.009 0.000 0.826 104 A HN 0.621 nan 8.150 nan 0.000 0.463 105 A N -0.955 121.874 122.820 0.015 0.000 2.606 105 A HA 0.706 5.026 4.320 0.000 0.000 0.293 105 A C -0.830 176.769 177.584 0.026 0.000 1.082 105 A CA -0.692 51.355 52.037 0.016 0.000 0.685 105 A CB 1.141 20.152 19.000 0.018 0.000 1.284 105 A HN 0.161 nan 8.150 nan 0.000 0.408 106 K N -0.717 119.697 120.400 0.024 0.000 2.444 106 K HA 0.738 5.059 4.320 0.000 0.000 0.252 106 K C -1.134 175.486 176.600 0.033 0.000 0.993 106 K CA -0.516 55.787 56.287 0.027 0.000 0.847 106 K CB 2.352 34.862 32.500 0.016 0.000 1.340 106 K HN 1.258 nan 8.250 nan 0.000 0.446 107 C N -0.552 118.772 119.300 0.040 0.000 3.086 107 C HA 0.563 5.023 4.460 0.000 0.000 0.311 107 C C -0.277 174.734 174.990 0.035 0.000 1.260 107 C CA -0.833 58.208 59.018 0.039 0.000 1.426 107 C CB 1.575 29.349 27.740 0.057 0.000 1.826 107 C HN 1.005 nan 8.230 nan 0.000 0.474 108 R N 1.599 122.112 120.500 0.021 0.000 2.702 108 R HA 0.543 4.884 4.340 0.000 0.000 0.314 108 R C 0.977 177.278 176.300 0.001 0.000 1.152 108 R CA 1.060 57.166 56.100 0.010 0.000 1.097 108 R CB 0.321 30.620 30.300 0.000 0.000 1.343 108 R HN 1.561 nan 8.270 nan 0.000 0.575 109 G N -0.062 108.762 108.800 0.040 0.000 2.384 109 G HA2 -0.201 3.759 3.960 0.000 0.000 0.204 109 G HA3 -0.201 3.759 3.960 0.000 0.000 0.204 109 G C -1.357 173.581 174.900 0.063 0.000 1.237 109 G CA -0.402 44.727 45.100 0.048 0.000 1.060 109 G HN 0.240 nan 8.290 nan 0.000 0.514 110 Y N -2.252 117.966 120.300 -0.136 0.000 2.705 110 Y HA 0.943 5.493 4.550 0.000 0.000 0.332 110 Y C -0.608 175.076 175.900 -0.359 0.000 1.221 110 Y CA -1.588 56.336 58.100 -0.295 0.000 1.059 110 Y CB 1.078 39.423 38.460 -0.192 0.000 1.298 110 Y HN 0.705 nan 8.280 nan 0.000 0.459 111 R N 0.954 121.141 120.500 -0.522 0.000 2.673 111 R HA 0.415 4.756 4.340 0.000 0.000 0.281 111 R C -1.532 174.530 176.300 -0.397 0.000 0.991 111 R CA -1.038 54.697 56.100 -0.608 0.000 0.896 111 R CB 2.167 31.878 30.300 -0.981 0.000 1.201 111 R HN 0.955 nan 8.270 nan 0.000 0.457 112 E N 1.856 121.972 120.200 -0.140 0.000 2.204 112 E HA 0.374 4.725 4.350 0.000 0.000 0.276 112 E C -0.191 176.414 176.600 0.008 0.000 0.974 112 E CA -0.910 55.486 56.400 -0.006 0.000 0.815 112 E CB 2.066 31.802 29.700 0.059 0.000 1.119 112 E HN 0.248 nan 8.360 nan 0.000 0.393 113 I N 4.057 124.666 120.570 0.064 0.000 2.428 113 I HA 0.119 4.289 4.170 0.000 0.000 0.289 113 I C -2.024 174.127 176.117 0.058 0.000 1.019 113 I CA -2.057 59.300 61.300 0.095 0.000 1.351 113 I CB 0.601 38.672 38.000 0.118 0.000 1.412 113 I HN 0.287 nan 8.210 nan 0.000 0.513 114 P HA -0.059 nan 4.420 nan 0.000 0.262 114 P C -0.346 176.976 177.300 0.037 0.000 1.182 114 P CA -0.104 63.020 63.100 0.039 0.000 0.761 114 P CB 0.278 32.002 31.700 0.039 0.000 0.795 115 E N 2.131 122.348 120.200 0.029 0.000 2.694 115 E HA 0.046 4.396 4.350 0.000 0.000 0.250 115 E C 1.319 177.937 176.600 0.030 0.000 0.963 115 E CA 1.054 57.470 56.400 0.026 0.000 0.949 115 E CB -0.591 29.121 29.700 0.020 0.000 0.911 115 E HN 0.791 nan 8.360 nan 0.000 0.500 116 G N 4.129 112.948 108.800 0.031 0.000 2.184 116 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 116 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 116 G C 0.282 175.215 174.900 0.056 0.000 0.975 116 G CA 0.352 45.477 45.100 0.042 0.000 0.642 116 G HN 0.616 nan 8.290 nan 0.000 0.536 117 N N 1.147 119.880 118.700 0.055 0.000 2.521 117 N HA 0.318 5.059 4.740 0.000 0.000 0.236 117 N C 1.233 176.801 175.510 0.096 0.000 1.067 117 N CA 0.041 53.132 53.050 0.069 0.000 0.939 117 N CB 0.393 38.915 38.487 0.058 0.000 1.201 117 N HN 0.544 nan 8.380 nan 0.000 0.511 118 E N 2.147 122.430 120.200 0.139 0.000 2.274 118 E HA -0.159 4.191 4.350 0.000 0.000 0.194 118 E C 1.753 178.499 176.600 0.244 0.000 0.996 118 E CA 1.046 57.601 56.400 0.259 0.000 0.840 118 E CB 0.246 30.161 29.700 0.359 0.000 0.772 118 E HN 0.685 nan 8.360 nan 0.000 0.491 119 K N 0.842 121.316 120.400 0.124 0.000 2.103 119 K HA 0.102 4.422 4.320 0.000 0.000 0.204 119 K C 2.068 178.712 176.600 0.073 0.000 1.052 119 K CA 1.117 57.443 56.287 0.064 0.000 0.945 119 K CB -0.769 31.748 32.500 0.029 0.000 0.722 119 K HN 0.179 nan 8.250 nan 0.000 0.443 120 A N 0.627 123.497 122.820 0.084 0.000 1.930 120 A HA 0.095 4.416 4.320 0.000 0.000 0.217 120 A C 2.359 180.008 177.584 0.109 0.000 1.175 120 A CA 1.594 53.681 52.037 0.085 0.000 0.627 120 A CB -0.384 18.665 19.000 0.082 0.000 0.815 120 A HN 0.514 nan 8.150 nan 0.000 0.443 121 L N 0.280 121.578 121.223 0.125 0.000 2.046 121 L HA -0.153 4.187 4.340 0.000 0.000 0.208 121 L C 2.291 179.289 176.870 0.214 0.000 1.077 121 L CA 2.696 57.602 54.840 0.110 0.000 0.747 121 L CB -0.574 41.459 42.059 -0.044 0.000 0.896 121 L HN 0.486 nan 8.230 nan 0.000 0.432 122 K N -0.671 119.911 120.400 0.304 0.000 2.057 122 K HA -0.206 4.115 4.320 0.000 0.000 0.207 122 K C 2.300 178.932 176.600 0.053 0.000 1.049 122 K CA 1.550 57.892 56.287 0.093 0.000 0.931 122 K CB -0.144 32.184 32.500 -0.287 0.000 0.714 122 K HN 0.311 nan 8.250 nan 0.000 0.440 123 R N -0.118 120.415 120.500 0.055 0.000 2.092 123 R HA -0.065 4.275 4.340 0.000 0.000 0.231 123 R C 2.398 178.739 176.300 0.069 0.000 1.119 123 R CA 1.168 57.306 56.100 0.063 0.000 0.970 123 R CB -0.272 30.056 30.300 0.046 0.000 0.864 123 R HN 0.282 nan 8.270 nan 0.000 0.440 124 A N 0.520 123.373 122.820 0.056 0.000 1.898 124 A HA -0.097 4.223 4.320 0.000 0.000 0.216 124 A C 2.299 179.865 177.584 -0.031 0.000 1.181 124 A CA 1.190 53.195 52.037 -0.054 0.000 0.620 124 A CB -0.444 18.540 19.000 -0.027 0.000 0.819 124 A HN 0.112 nan 8.150 nan 0.000 0.442 125 V N -0.137 119.863 119.914 0.144 0.000 2.343 125 V HA -0.255 3.865 4.120 0.000 0.000 0.247 125 V C 3.048 179.358 176.094 0.361 0.000 1.051 125 V CA 1.956 64.424 62.300 0.278 0.000 1.036 125 V CB -1.149 30.978 31.823 0.507 0.000 0.654 125 V HN 0.620 nan 8.190 nan 0.000 0.451 126 A N 0.141 123.169 122.820 0.348 0.000 1.877 126 A HA -0.194 4.126 4.320 0.000 0.000 0.216 126 A C 2.478 180.162 177.584 0.166 0.000 1.186 126 A CA 2.506 54.704 52.037 0.268 0.000 0.620 126 A CB -0.609 18.548 19.000 0.262 0.000 0.822 126 A HN 0.510 nan 8.150 nan 0.000 0.443 127 R N -0.979 119.574 120.500 0.088 0.000 2.100 127 R HA 0.295 4.635 4.340 0.000 0.000 0.220 127 R C 2.154 178.442 176.300 -0.021 0.000 1.091 127 R CA 1.436 57.553 56.100 0.029 0.000 0.986 127 R CB -1.332 28.967 30.300 -0.002 0.000 0.888 127 R HN 0.366 nan 8.270 nan 0.000 0.444 128 V N -1.116 118.724 119.914 -0.124 0.000 2.403 128 V HA 0.498 4.618 4.120 0.000 0.000 0.239 128 V C 1.518 177.503 176.094 -0.181 0.000 1.041 128 V CA 1.387 63.542 62.300 -0.242 0.000 1.051 128 V CB 0.139 31.564 31.823 -0.663 0.000 0.704 128 V HN 1.010 nan 8.190 nan 0.000 0.472 129 G N -0.794 107.869 108.800 -0.228 0.000 2.339 129 G HA2 0.135 4.095 3.960 0.000 0.000 0.275 129 G HA3 0.135 4.095 3.960 0.000 0.000 0.275 129 G C -3.309 171.349 174.900 -0.404 0.000 1.323 129 G CA -0.759 44.010 45.100 -0.552 0.000 0.927 129 G HN 0.117 nan 8.290 nan 0.000 0.486 130 P HA 0.400 nan 4.420 nan 0.000 0.266 130 P C -0.310 176.989 177.300 -0.002 0.000 1.195 130 P CA -0.070 62.973 63.100 -0.095 0.000 0.768 130 P CB 1.076 32.752 31.700 -0.041 0.000 0.838 131 V N 3.130 123.084 119.914 0.067 0.000 2.604 131 V HA 0.254 4.374 4.120 0.000 0.000 0.305 131 V C 0.178 176.337 176.094 0.108 0.000 1.043 131 V CA -0.480 61.887 62.300 0.112 0.000 0.888 131 V CB 2.022 33.913 31.823 0.112 0.000 0.995 131 V HN 0.429 nan 8.190 nan 0.000 0.429 132 S N 3.362 119.165 115.700 0.171 0.000 2.528 132 S HA 0.595 5.066 4.470 0.000 0.000 0.277 132 S C -0.167 174.470 174.600 0.061 0.000 1.297 132 S CA -0.433 57.846 58.200 0.131 0.000 1.052 132 S CB 1.132 64.475 63.200 0.238 0.000 0.917 132 S HN 0.892 nan 8.310 nan 0.000 0.492 133 V N -0.368 119.534 119.914 -0.020 0.000 3.114 133 V HA 1.031 5.151 4.120 0.000 0.000 0.308 133 V C -0.541 175.493 176.094 -0.101 0.000 1.168 133 V CA -1.264 60.997 62.300 -0.066 0.000 1.015 133 V CB 1.511 33.255 31.823 -0.133 0.000 1.050 133 V HN 0.920 nan 8.190 nan 0.000 0.433 134 A N 2.984 125.749 122.820 -0.092 0.000 2.380 134 A HA 1.035 5.355 4.320 0.000 0.000 0.315 134 A C -0.538 176.983 177.584 -0.105 0.000 1.101 134 A CA -0.517 51.455 52.037 -0.108 0.000 0.771 134 A CB 1.456 20.418 19.000 -0.062 0.000 1.287 134 A HN 2.017 nan 8.150 nan 0.000 0.436 135 I N -2.116 118.380 120.570 -0.124 0.000 3.279 135 I HA 0.611 4.782 4.170 0.000 0.000 0.315 135 I C -1.396 174.645 176.117 -0.127 0.000 1.225 135 I CA -0.972 60.255 61.300 -0.123 0.000 0.947 135 I CB 2.141 40.036 38.000 -0.175 0.000 1.293 135 I HN 0.466 nan 8.210 nan 0.000 0.468 136 D N 2.216 122.538 120.400 -0.130 0.000 2.347 136 D HA 0.589 5.229 4.640 0.000 0.000 0.235 136 D C 0.094 176.233 176.300 -0.269 0.000 1.149 136 D CA -0.274 53.654 54.000 -0.120 0.000 0.850 136 D CB 1.658 42.427 40.800 -0.053 0.000 1.061 136 D HN 0.767 nan 8.370 nan 0.000 0.487 137 A N 3.011 125.652 122.820 -0.299 0.000 2.574 137 A HA 0.164 4.484 4.320 0.000 0.000 0.283 137 A C 1.625 179.136 177.584 -0.122 0.000 1.270 137 A CA 0.206 51.923 52.037 -0.533 0.000 0.945 137 A CB -0.275 18.386 19.000 -0.566 0.000 1.127 137 A HN 0.507 nan 8.150 nan 0.000 0.522 138 S N -0.133 115.539 115.700 -0.046 0.000 2.428 138 S HA 0.087 4.558 4.470 0.000 0.000 0.230 138 S C 0.749 175.409 174.600 0.099 0.000 1.014 138 S CA 0.143 58.360 58.200 0.028 0.000 0.957 138 S CB -0.671 62.541 63.200 0.020 0.000 0.784 138 S HN 0.448 nan 8.310 nan 0.000 0.499 139 L N 2.165 123.476 121.223 0.146 0.000 2.453 139 L HA 0.140 4.480 4.340 0.000 0.000 0.272 139 L C 1.780 178.835 176.870 0.309 0.000 1.182 139 L CA -0.284 54.692 54.840 0.226 0.000 0.858 139 L CB 0.165 42.390 42.059 0.276 0.000 1.120 139 L HN 0.143 nan 8.230 nan 0.000 0.474 140 T N 0.413 115.144 114.554 0.295 0.000 2.737 140 T HA -0.184 4.166 4.350 0.000 0.000 0.269 140 T C 1.897 176.883 174.700 0.478 0.000 1.040 140 T CA 1.971 64.312 62.100 0.402 0.000 1.142 140 T CB -0.044 69.011 68.868 0.313 0.000 0.861 140 T HN 0.890 nan 8.240 nan 0.000 0.456 141 S N 0.598 116.546 115.700 0.414 0.000 2.423 141 S HA -0.064 4.406 4.470 0.000 0.000 0.231 141 S C 1.772 176.653 174.600 0.468 0.000 1.014 141 S CA 0.642 59.124 58.200 0.470 0.000 0.965 141 S CB -0.717 62.785 63.200 0.503 0.000 0.785 141 S HN 0.553 nan 8.310 nan 0.000 0.495 142 F N 2.473 122.542 119.950 0.198 0.000 2.118 142 F HA 0.064 4.591 4.527 0.000 0.000 0.293 142 F C 2.693 178.618 175.800 0.209 0.000 1.102 142 F CA 1.204 59.111 58.000 -0.154 0.000 1.247 142 F CB -0.356 38.555 39.000 -0.147 0.000 1.017 142 F HN 0.042 nan 8.300 nan 0.000 0.475 143 Q N -0.285 119.775 119.800 0.434 0.000 2.197 143 Q HA -0.194 4.147 4.340 0.000 0.000 0.207 143 Q C 1.190 177.162 176.000 -0.048 0.000 0.984 143 Q CA 1.526 57.483 55.803 0.256 0.000 0.869 143 Q CB -0.520 28.165 28.738 -0.088 0.000 0.906 143 Q HN 0.500 nan 8.270 nan 0.000 0.426 144 F N -0.913 119.164 119.950 0.212 0.000 2.772 144 F HA 0.149 4.676 4.527 0.000 0.000 0.302 144 F C 0.318 176.088 175.800 -0.049 0.000 1.136 144 F CA -1.133 56.905 58.000 0.064 0.000 1.322 144 F CB -0.222 38.812 39.000 0.057 0.000 0.967 144 F HN -0.042 nan 8.300 nan 0.000 0.513 145 Y N 1.404 121.603 120.300 -0.168 0.000 2.683 145 Y HA 0.129 4.679 4.550 0.000 0.000 0.340 145 Y C 1.385 177.072 175.900 -0.356 0.000 1.245 145 Y CA 0.473 58.415 58.100 -0.263 0.000 1.485 145 Y CB 0.969 39.130 38.460 -0.499 0.000 1.328 145 Y HN 0.177 nan 8.280 nan 0.000 0.603 146 S N 2.251 117.315 115.700 -1.060 0.000 2.882 146 S HA 0.378 4.848 4.470 0.000 0.000 0.258 146 S C -0.730 173.218 174.600 -1.088 0.000 1.081 146 S CA 0.010 57.692 58.200 -0.864 0.000 0.886 146 S CB 0.406 63.361 63.200 -0.407 0.000 0.855 146 S HN 0.646 nan 8.310 nan 0.000 0.467 147 K N -0.117 119.598 120.400 -1.142 0.000 2.571 147 K HA 0.695 5.015 4.320 0.000 0.000 0.289 147 K C 0.015 176.493 176.600 -0.203 0.000 1.028 147 K CA -0.631 55.308 56.287 -0.580 0.000 0.895 147 K CB 0.538 32.883 32.500 -0.258 0.000 1.534 147 K HN 0.755 nan 8.250 nan 0.000 0.421 148 G N -0.484 108.342 108.800 0.044 0.000 2.760 148 G HA2 -0.130 3.830 3.960 0.000 0.000 0.246 148 G HA3 -0.130 3.830 3.960 0.000 0.000 0.246 148 G C -1.056 174.025 174.900 0.300 0.000 1.359 148 G CA -0.593 44.595 45.100 0.147 0.000 0.861 148 G HN 0.532 nan 8.290 nan 0.000 0.541 149 V N 1.208 121.265 119.914 0.239 0.000 2.408 149 V HA 0.382 4.502 4.120 0.000 0.000 0.267 149 V C 0.422 176.717 176.094 0.336 0.000 1.047 149 V CA -0.221 62.235 62.300 0.261 0.000 0.937 149 V CB 0.858 32.809 31.823 0.213 0.000 0.999 149 V HN 0.818 nan 8.190 nan 0.000 0.472 150 Y N 6.722 127.173 120.300 0.251 0.000 2.496 150 Y HA 0.378 4.928 4.550 0.000 0.000 0.334 150 Y C -0.731 175.364 175.900 0.324 0.000 1.080 150 Y CA -0.193 58.068 58.100 0.268 0.000 1.355 150 Y CB 0.228 38.767 38.460 0.133 0.000 1.193 150 Y HN 0.626 nan 8.280 nan 0.000 0.523 151 Y N 6.258 126.233 120.300 -0.542 0.000 2.401 151 Y HA 0.369 4.920 4.550 0.000 0.000 0.330 151 Y C -1.914 173.697 175.900 -0.481 0.000 1.071 151 Y CA -1.245 56.600 58.100 -0.425 0.000 1.049 151 Y CB 1.202 39.591 38.460 -0.119 0.000 1.239 151 Y HN 0.688 nan 8.280 nan 0.000 0.437 152 D N 4.545 124.265 120.400 -1.134 0.000 2.736 152 D HA 0.208 4.848 4.640 0.000 0.000 0.243 152 D C 0.169 176.086 176.300 -0.638 0.000 1.304 152 D CA -0.298 53.303 54.000 -0.666 0.000 0.934 152 D CB 1.858 42.480 40.800 -0.298 0.000 1.382 152 D HN 0.740 nan 8.370 nan 0.000 0.571 153 E N 0.701 120.631 120.200 -0.450 0.000 2.171 153 E HA -0.133 4.217 4.350 0.000 0.000 0.197 153 E C 1.547 178.077 176.600 -0.116 0.000 0.997 153 E CA 1.347 57.617 56.400 -0.217 0.000 0.810 153 E CB 0.113 29.791 29.700 -0.036 0.000 0.738 153 E HN 0.303 nan 8.360 nan 0.000 0.467 154 S N -0.397 115.253 115.700 -0.083 0.000 2.561 154 S HA -0.020 4.450 4.470 0.000 0.000 0.225 154 S C 0.839 175.432 174.600 -0.011 0.000 0.977 154 S CA -0.189 57.998 58.200 -0.022 0.000 0.926 154 S CB -0.251 62.957 63.200 0.013 0.000 0.769 154 S HN 0.324 nan 8.310 nan 0.000 0.533 155 c N 3.729 122.304 118.600 -0.042 0.000 2.642 155 c HA 0.168 4.738 4.570 0.000 0.000 0.420 155 c C 0.637 174.728 174.090 0.003 0.000 1.349 155 c CA -0.422 55.906 56.329 -0.000 0.000 1.821 155 c CB -0.800 41.711 42.510 0.001 0.000 2.637 155 c HN 0.384 nan 8.230 nan 0.000 0.605 156 N N 2.718 121.426 118.700 0.013 0.000 2.501 156 N HA 0.181 4.921 4.740 0.000 0.000 0.245 156 N C 0.751 176.269 175.510 0.014 0.000 0.974 156 N CA 0.070 53.128 53.050 0.014 0.000 0.941 156 N CB 1.389 39.884 38.487 0.013 0.000 1.122 156 N HN 0.716 nan 8.380 nan 0.000 0.507 157 S N 1.626 117.339 115.700 0.022 0.000 2.440 157 S HA -0.103 4.368 4.470 0.000 0.000 0.240 157 S C 0.504 175.114 174.600 0.017 0.000 1.014 157 S CA 0.994 59.209 58.200 0.025 0.000 0.980 157 S CB 0.116 63.338 63.200 0.036 0.000 0.775 157 S HN 0.613 nan 8.310 nan 0.000 0.499 158 D N 0.576 120.985 120.400 0.016 0.000 2.363 158 D HA 0.107 4.747 4.640 0.000 0.000 0.214 158 D C 0.091 176.397 176.300 0.010 0.000 1.093 158 D CA 0.107 54.116 54.000 0.014 0.000 0.837 158 D CB -0.044 40.765 40.800 0.016 0.000 0.948 158 D HN 0.181 nan 8.370 nan 0.000 0.507 159 N N 1.380 120.083 118.700 0.005 0.000 2.976 159 N HA 0.140 4.880 4.740 0.000 0.000 0.255 159 N C -1.005 174.499 175.510 -0.010 0.000 1.312 159 N CA -0.210 52.840 53.050 0.000 0.000 0.897 159 N CB 0.068 38.556 38.487 0.001 0.000 1.184 159 N HN -0.047 nan 8.380 nan 0.000 0.497 160 L N 2.384 123.602 121.223 -0.008 0.000 2.283 160 L HA 0.322 4.662 4.340 0.000 0.000 0.287 160 L C 0.497 177.353 176.870 -0.024 0.000 1.073 160 L CA -0.414 54.414 54.840 -0.021 0.000 0.822 160 L CB 0.454 42.507 42.059 -0.010 0.000 1.186 160 L HN 0.505 nan 8.230 nan 0.000 0.436 161 N N 0.075 118.762 118.700 -0.021 0.000 2.143 161 N HA 0.097 4.837 4.740 0.000 0.000 0.229 161 N C -0.249 175.300 175.510 0.065 0.000 1.294 161 N CA -0.442 52.607 53.050 -0.002 0.000 0.883 161 N CB 0.374 38.858 38.487 -0.005 0.000 1.148 161 N HN 0.542 nan 8.380 nan 0.000 0.511 162 H N 0.110 119.119 119.070 -0.102 0.000 2.996 162 H HA 0.789 5.345 4.556 0.000 0.000 0.368 162 H C -1.781 173.470 175.328 -0.128 0.000 1.185 162 H CA -0.947 55.037 56.048 -0.106 0.000 1.160 162 H CB 1.805 31.473 29.762 -0.156 0.000 1.820 162 H HN 0.199 nan 8.280 nan 0.000 0.547 163 A N 3.320 125.796 122.820 -0.572 0.000 2.355 163 A HA 0.770 5.090 4.320 0.000 0.000 0.317 163 A C -0.741 176.447 177.584 -0.660 0.000 1.094 163 A CA 0.105 51.878 52.037 -0.441 0.000 0.764 163 A CB 0.614 19.503 19.000 -0.185 0.000 1.230 163 A HN 0.839 nan 8.150 nan 0.000 0.448 164 V N -0.389 119.275 119.914 -0.417 0.000 3.069 164 V HA 0.884 5.005 4.120 0.000 0.000 0.312 164 V C -1.155 174.844 176.094 -0.158 0.000 1.369 164 V CA -0.894 61.200 62.300 -0.343 0.000 1.047 164 V CB 1.379 33.010 31.823 -0.320 0.000 1.098 164 V HN 1.131 nan 8.190 nan 0.000 0.473 165 L N 1.086 122.251 121.223 -0.095 0.000 2.409 165 L HA 0.927 5.267 4.340 0.000 0.000 0.272 165 L C -0.044 176.861 176.870 0.058 0.000 0.980 165 L CA -0.363 54.474 54.840 -0.005 0.000 0.826 165 L CB 1.366 43.436 42.059 0.018 0.000 1.268 165 L HN 1.176 nan 8.230 nan 0.000 0.407 166 A N 4.299 127.163 122.820 0.073 0.000 2.269 166 A HA 0.531 4.851 4.320 0.000 0.000 0.302 166 A C 0.572 178.291 177.584 0.226 0.000 1.266 166 A CA 0.052 52.180 52.037 0.151 0.000 0.894 166 A CB 0.418 19.455 19.000 0.061 0.000 1.147 166 A HN 1.224 nan 8.150 nan 0.000 0.537 167 V N 0.698 120.791 119.914 0.298 0.000 3.483 167 V HA 0.659 4.779 4.120 0.000 0.000 0.301 167 V C 0.581 176.923 176.094 0.413 0.000 1.389 167 V CA 0.512 63.015 62.300 0.339 0.000 1.101 167 V CB -0.773 31.245 31.823 0.326 0.000 0.971 167 V HN 1.541 nan 8.190 nan 0.000 0.434 168 G N 0.001 109.038 108.800 0.396 0.000 2.315 168 G HA2 0.526 4.487 3.960 0.000 0.000 0.294 168 G HA3 0.526 4.487 3.960 0.000 0.000 0.294 168 G C -1.663 173.494 174.900 0.428 0.000 1.300 168 G CA -0.134 45.129 45.100 0.273 0.000 0.843 168 G HN 1.032 nan 8.290 nan 0.000 0.527 169 Y N -2.252 118.138 120.300 0.151 0.000 2.624 169 Y HA 0.891 5.441 4.550 0.001 0.000 0.334 169 Y C 0.256 176.053 175.900 -0.172 0.000 1.155 169 Y CA -0.555 57.543 58.100 -0.003 0.000 1.046 169 Y CB 1.312 39.642 38.460 -0.216 0.000 1.316 169 Y HN 1.803 nan 8.280 nan 0.000 0.457 170 G N 0.673 109.264 108.800 -0.348 0.000 2.500 170 G HA2 0.523 4.484 3.960 0.000 0.000 0.299 170 G HA3 0.523 4.484 3.960 0.000 0.000 0.299 170 G C -2.383 172.027 174.900 -0.816 0.000 1.242 170 G CA -0.500 44.310 45.100 -0.483 0.000 0.859 170 G HN 1.051 nan 8.290 nan 0.000 0.481 171 I N -0.103 120.192 120.570 -0.459 0.000 2.656 171 I HA 0.655 4.825 4.170 0.000 0.000 0.292 171 I C -1.304 174.841 176.117 0.047 0.000 1.144 171 I CA -0.627 60.539 61.300 -0.224 0.000 1.038 171 I CB 2.323 40.245 38.000 -0.131 0.000 1.244 171 I HN 0.572 nan 8.210 nan 0.000 0.420 172 Q N 6.417 126.311 119.800 0.157 0.000 2.292 172 Q HA 0.399 4.740 4.340 0.000 0.000 0.270 172 Q C -0.907 175.143 176.000 0.082 0.000 1.024 172 Q CA -0.715 55.178 55.803 0.150 0.000 0.768 172 Q CB 1.542 30.397 28.738 0.195 0.000 1.250 172 Q HN 0.591 nan 8.270 nan 0.000 0.447 173 K N 2.804 123.231 120.400 0.045 0.000 3.311 173 K HA -0.299 4.021 4.320 0.000 0.000 0.270 173 K C 0.610 177.221 176.600 0.018 0.000 0.927 173 K CA 0.798 57.100 56.287 0.026 0.000 0.706 173 K CB -1.710 30.806 32.500 0.028 0.000 1.418 173 K HN 1.133 nan 8.250 nan 0.000 0.459 174 G N -0.557 108.247 108.800 0.006 0.000 2.184 174 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 174 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 174 G C -0.219 174.673 174.900 -0.014 0.000 0.975 174 G CA 0.457 45.551 45.100 -0.009 0.000 0.642 174 G HN 0.559 nan 8.290 nan 0.000 0.536 175 N N 0.739 119.446 118.700 0.012 0.000 2.424 175 N HA 0.465 5.205 4.740 0.000 0.000 0.271 175 N C -0.152 175.360 175.510 0.003 0.000 0.985 175 N CA -0.640 52.418 53.050 0.013 0.000 0.921 175 N CB 1.085 39.604 38.487 0.054 0.000 1.149 175 N HN 0.196 nan 8.380 nan 0.000 0.492 176 K N 2.889 123.245 120.400 -0.073 0.000 2.350 176 K HA 0.113 4.433 4.320 0.000 0.000 0.279 176 K C -0.135 176.390 176.600 -0.126 0.000 1.027 176 K CA -0.058 56.118 56.287 -0.184 0.000 0.969 176 K CB 0.318 32.691 32.500 -0.213 0.000 0.954 176 K HN 0.694 nan 8.250 nan 0.000 0.474 177 H N -0.107 118.888 119.070 -0.125 0.000 2.960 177 H HA 0.366 4.922 4.556 0.001 0.000 0.338 177 H C -1.312 173.925 175.328 -0.152 0.000 1.261 177 H CA -1.173 54.836 56.048 -0.066 0.000 1.136 177 H CB 0.927 30.730 29.762 0.068 0.000 1.875 177 H HN 0.534 nan 8.280 nan 0.000 0.550 178 W N 0.802 122.348 121.300 0.411 0.000 2.632 178 W HA 0.544 5.204 4.660 0.000 0.000 0.328 178 W C -0.479 176.247 176.519 0.345 0.000 1.044 178 W CA -0.868 56.682 57.345 0.341 0.000 1.225 178 W CB 1.789 31.388 29.460 0.233 0.000 1.396 178 W HN 0.319 nan 8.180 nan 0.000 0.499 179 I N 5.523 126.431 120.570 0.565 0.000 2.297 179 I HA 0.220 4.390 4.170 0.000 0.000 0.291 179 I C -0.301 176.036 176.117 0.366 0.000 1.033 179 I CA -0.570 60.944 61.300 0.357 0.000 1.253 179 I CB 0.188 38.336 38.000 0.247 0.000 1.396 179 I HN 0.104 nan 8.210 nan 0.000 0.476 180 I N 6.705 127.474 120.570 0.331 0.000 2.354 180 I HA 0.298 4.468 4.170 0.000 0.000 0.292 180 I C 0.108 176.365 176.117 0.233 0.000 0.989 180 I CA -0.664 60.789 61.300 0.255 0.000 1.188 180 I CB 1.574 39.678 38.000 0.174 0.000 1.342 180 I HN 0.573 nan 8.210 nan 0.000 0.457 181 K N 5.424 125.876 120.400 0.087 0.000 2.234 181 K HA 0.260 4.580 4.320 0.000 0.000 0.277 181 K C -0.417 175.996 176.600 -0.311 0.000 1.038 181 K CA -0.393 55.732 56.287 -0.270 0.000 0.888 181 K CB 0.987 33.414 32.500 -0.121 0.000 1.091 181 K HN 0.509 nan 8.250 nan 0.000 0.467 182 N N 0.594 119.038 118.700 -0.427 0.000 2.502 182 N HA 0.237 4.977 4.740 0.000 0.000 0.280 182 N C -0.831 174.371 175.510 -0.514 0.000 1.223 182 N CA -0.465 52.265 53.050 -0.534 0.000 0.966 182 N CB 1.556 39.586 38.487 -0.763 0.000 1.203 182 N HN 0.541 nan 8.380 nan 0.000 0.565 183 S N -0.261 115.056 115.700 -0.638 0.000 2.558 183 S HA 0.295 4.765 4.470 0.000 0.000 0.238 183 S C -0.581 173.797 174.600 -0.370 0.000 1.183 183 S CA -0.680 57.177 58.200 -0.573 0.000 1.185 183 S CB -0.499 62.232 63.200 -0.782 0.000 1.003 183 S HN 0.527 nan 8.310 nan 0.000 0.478 184 W N 2.046 123.122 121.300 -0.372 0.000 2.771 184 W HA 0.610 5.270 4.660 0.001 0.000 0.412 184 W C 1.026 177.456 176.519 -0.148 0.000 0.965 184 W CA -0.448 56.703 57.345 -0.322 0.000 2.045 184 W CB -0.129 29.024 29.460 -0.511 0.000 1.176 184 W HN 0.800 nan 8.180 nan 0.000 0.634 185 G N 0.807 109.631 108.800 0.040 0.000 2.746 185 G HA2 -0.251 3.709 3.960 0.000 0.000 0.685 185 G HA3 -0.251 3.709 3.960 0.000 0.000 0.685 185 G C 0.633 175.602 174.900 0.114 0.000 1.350 185 G CA -0.402 44.733 45.100 0.058 0.000 0.837 185 G HN 0.196 nan 8.290 nan 0.000 0.564 186 E N 0.122 120.375 120.200 0.088 0.000 2.358 186 E HA -0.059 4.291 4.350 0.000 0.000 0.195 186 E C 1.892 178.564 176.600 0.119 0.000 1.010 186 E CA 0.484 56.945 56.400 0.102 0.000 0.856 186 E CB 0.018 29.765 29.700 0.079 0.000 0.795 186 E HN 0.418 nan 8.360 nan 0.000 0.504 187 N N 0.061 118.837 118.700 0.127 0.000 2.457 187 N HA -0.071 4.669 4.740 0.000 0.000 0.180 187 N C 0.152 175.742 175.510 0.133 0.000 1.050 187 N CA 0.290 53.403 53.050 0.105 0.000 0.906 187 N CB 0.042 38.581 38.487 0.087 0.000 0.968 187 N HN 0.168 nan 8.380 nan 0.000 0.445 188 W N 1.681 123.008 121.300 0.046 0.000 2.237 188 W HA 0.400 5.061 4.660 0.000 0.000 0.335 188 W C 1.328 177.885 176.519 0.064 0.000 1.230 188 W CA 0.899 58.284 57.345 0.067 0.000 1.253 188 W CB 0.344 29.895 29.460 0.152 0.000 1.129 188 W HN 0.285 nan 8.180 nan 0.000 0.590 189 G N 3.176 111.179 108.800 -1.328 0.000 2.634 189 G HA2 -0.410 3.550 3.960 0.000 0.000 0.309 189 G HA3 -0.410 3.550 3.960 0.000 0.000 0.309 189 G C -0.123 174.575 174.900 -0.337 0.000 1.265 189 G CA 0.702 45.168 45.100 -1.058 0.000 0.998 189 G HN 0.919 nan 8.290 nan 0.000 0.551 190 N N 1.621 120.281 118.700 -0.066 0.000 2.699 190 N HA 0.314 5.055 4.740 0.000 0.000 0.232 190 N C 0.401 175.989 175.510 0.129 0.000 1.027 190 N CA 0.273 53.334 53.050 0.019 0.000 0.920 190 N CB -0.322 38.214 38.487 0.082 0.000 1.148 190 N HN 0.686 nan 8.380 nan 0.000 0.509 191 K N 1.994 122.451 120.400 0.095 0.000 3.069 191 K HA -0.210 4.111 4.320 0.000 0.000 0.267 191 K C 0.630 177.364 176.600 0.223 0.000 1.082 191 K CA 0.758 57.137 56.287 0.154 0.000 0.782 191 K CB -1.732 30.867 32.500 0.166 0.000 1.230 191 K HN 0.841 nan 8.250 nan 0.000 0.488 192 G N -1.464 107.454 108.800 0.197 0.000 2.175 192 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 192 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 192 G C -0.116 174.809 174.900 0.042 0.000 0.982 192 G CA 0.460 45.660 45.100 0.166 0.000 0.641 192 G HN 0.296 nan 8.290 nan 0.000 0.527 193 Y N -0.585 119.827 120.300 0.187 0.000 2.602 193 Y HA 0.832 5.383 4.550 0.000 0.000 0.330 193 Y C 0.454 176.414 175.900 0.099 0.000 1.114 193 Y CA -0.785 57.405 58.100 0.151 0.000 1.182 193 Y CB 1.794 40.308 38.460 0.090 0.000 1.305 193 Y HN 0.276 nan 8.280 nan 0.000 0.502 194 I N 1.535 122.216 120.570 0.184 0.000 2.752 194 I HA 0.386 4.556 4.170 0.000 0.000 0.295 194 I C -1.974 174.094 176.117 -0.083 0.000 1.219 194 I CA -0.742 60.414 61.300 -0.239 0.000 1.030 194 I CB 1.512 39.147 38.000 -0.608 0.000 1.259 194 I HN 0.434 nan 8.210 nan 0.000 0.423 195 L N 7.400 128.548 121.223 -0.125 0.000 2.264 195 L HA 0.517 4.857 4.340 0.000 0.000 0.289 195 L C -0.506 176.443 176.870 0.132 0.000 1.044 195 L CA -0.384 54.459 54.840 0.004 0.000 0.807 195 L CB 1.390 43.362 42.059 -0.145 0.000 1.192 195 L HN 0.546 nan 8.230 nan 0.000 0.425 196 M N 2.504 122.287 119.600 0.304 0.000 2.436 196 M HA 0.483 4.964 4.480 0.000 0.000 0.331 196 M C 0.247 176.821 176.300 0.457 0.000 1.135 196 M CA -0.607 54.952 55.300 0.430 0.000 0.987 196 M CB 2.128 35.009 32.600 0.467 0.000 1.687 196 M HN 0.673 nan 8.290 nan 0.000 0.445 197 A N 2.945 126.013 122.820 0.413 0.000 2.584 197 A HA 0.130 4.451 4.320 0.000 0.000 0.239 197 A C -0.042 177.732 177.584 0.316 0.000 1.043 197 A CA 0.507 52.733 52.037 0.315 0.000 0.756 197 A CB -0.006 19.197 19.000 0.338 0.000 0.963 197 A HN 0.897 nan 8.150 nan 0.000 0.511 198 R N 2.413 122.958 120.500 0.075 0.000 2.589 198 R HA 0.398 4.739 4.340 0.000 0.000 0.293 198 R C -0.217 176.052 176.300 -0.052 0.000 0.963 198 R CA -0.453 55.567 56.100 -0.134 0.000 0.905 198 R CB 0.475 30.302 30.300 -0.788 0.000 1.144 198 R HN 0.816 nan 8.270 nan 0.000 0.459 199 N N 2.146 120.876 118.700 0.051 0.000 2.754 199 N HA -0.167 4.573 4.740 0.000 0.000 0.248 199 N C -1.281 174.248 175.510 0.032 0.000 1.093 199 N CA 1.029 54.097 53.050 0.031 0.000 0.699 199 N CB -0.652 37.801 38.487 -0.057 0.000 1.016 199 N HN 0.666 nan 8.380 nan 0.000 0.552 200 K N 0.632 121.085 120.400 0.088 0.000 3.122 200 K HA 0.175 4.496 4.320 0.000 0.000 0.193 200 K C 0.066 176.755 176.600 0.149 0.000 1.141 200 K CA -0.512 55.810 56.287 0.059 0.000 0.975 200 K CB 0.132 32.624 32.500 -0.013 0.000 1.173 200 K HN 0.153 nan 8.250 nan 0.000 0.546 201 N N 2.312 121.082 118.700 0.117 0.000 2.727 201 N HA -0.220 4.520 4.740 0.000 0.000 0.251 201 N C -0.642 174.953 175.510 0.141 0.000 1.040 201 N CA 0.830 53.951 53.050 0.118 0.000 0.712 201 N CB -1.422 37.130 38.487 0.108 0.000 0.912 201 N HN 0.630 nan 8.380 nan 0.000 0.545 202 N N -1.976 116.820 118.700 0.161 0.000 2.714 202 N HA -0.216 4.524 4.740 0.000 0.000 0.252 202 N C -0.325 175.279 175.510 0.157 0.000 1.014 202 N CA 1.181 54.324 53.050 0.155 0.000 0.735 202 N CB -1.205 37.343 38.487 0.102 0.000 0.924 202 N HN 0.751 nan 8.380 nan 0.000 0.540 203 A N 0.112 123.063 122.820 0.218 0.000 2.566 203 A HA 0.337 4.657 4.320 0.000 0.000 0.245 203 A C 1.762 179.442 177.584 0.160 0.000 1.056 203 A CA 0.649 52.813 52.037 0.211 0.000 0.757 203 A CB -0.235 18.965 19.000 0.333 0.000 0.979 203 A HN 1.266 nan 8.150 nan 0.000 0.508 204 c N 0.599 119.258 118.600 0.098 0.000 4.400 204 c HA -0.147 4.423 4.570 0.000 0.000 0.275 204 c C 1.705 175.812 174.090 0.029 0.000 1.391 204 c CA 0.677 57.045 56.329 0.064 0.000 1.816 204 c CB -2.212 40.358 42.510 0.101 0.000 1.404 204 c HN 2.888 nan 8.230 nan 0.000 0.754 205 G N -0.368 108.457 108.800 0.042 0.000 2.176 205 G HA2 -0.319 3.642 3.960 0.000 0.000 0.252 205 G HA3 -0.319 3.642 3.960 0.000 0.000 0.252 205 G C 0.516 175.411 174.900 -0.008 0.000 1.024 205 G CA 0.570 45.682 45.100 0.019 0.000 0.755 205 G HN 1.177 nan 8.290 nan 0.000 0.507 206 I N 0.202 120.767 120.570 -0.009 0.000 2.248 206 I HA 0.045 4.215 4.170 0.000 0.000 0.248 206 I C 2.377 178.403 176.117 -0.151 0.000 1.107 206 I CA 2.761 64.000 61.300 -0.101 0.000 1.373 206 I CB 0.059 37.973 38.000 -0.143 0.000 1.055 206 I HN 0.578 nan 8.210 nan 0.000 0.418 207 A N -0.467 122.306 122.820 -0.079 0.000 2.507 207 A HA 0.227 4.547 4.320 0.000 0.000 0.270 207 A C 1.362 178.935 177.584 -0.018 0.000 1.318 207 A CA -0.123 51.874 52.037 -0.067 0.000 0.924 207 A CB -0.626 18.367 19.000 -0.012 0.000 1.061 207 A HN 0.414 nan 8.150 nan 0.000 0.516 208 N N -0.645 118.046 118.700 -0.015 0.000 2.405 208 N HA 0.104 4.845 4.740 0.000 0.000 0.175 208 N C -0.030 175.486 175.510 0.009 0.000 1.051 208 N CA 0.694 53.747 53.050 0.004 0.000 0.899 208 N CB 0.368 38.860 38.487 0.009 0.000 1.000 208 N HN 0.374 nan 8.380 nan 0.000 0.451 209 L N 0.247 121.472 121.223 0.003 0.000 2.669 209 L HA 0.508 4.848 4.340 0.000 0.000 0.273 209 L C -1.004 175.880 176.870 0.024 0.000 1.441 209 L CA -0.335 54.519 54.840 0.024 0.000 0.745 209 L CB 0.355 42.439 42.059 0.042 0.000 1.044 209 L HN -0.134 nan 8.230 nan 0.000 0.523 210 A N 0.650 123.484 122.820 0.025 0.000 2.306 210 A HA 0.922 5.242 4.320 0.000 0.000 0.314 210 A C -0.096 177.548 177.584 0.099 0.000 1.164 210 A CA 0.254 52.317 52.037 0.044 0.000 0.822 210 A CB 0.868 19.872 19.000 0.008 0.000 1.130 210 A HN 0.570 nan 8.150 nan 0.000 0.496 211 S N 0.265 116.059 115.700 0.157 0.000 2.588 211 S HA 0.844 5.314 4.470 0.000 0.000 0.269 211 S C -0.842 173.891 174.600 0.222 0.000 1.157 211 S CA -0.695 57.597 58.200 0.152 0.000 0.824 211 S CB 1.045 64.357 63.200 0.186 0.000 1.126 211 S HN 1.688 nan 8.310 nan 0.000 0.464 212 F N -1.521 118.430 119.950 0.002 0.000 2.613 212 F HA 0.930 5.457 4.527 0.000 0.000 0.310 212 F C -3.278 172.243 175.800 -0.465 0.000 1.085 212 F CA -2.508 55.363 58.000 -0.214 0.000 0.945 212 F CB 1.209 40.150 39.000 -0.098 0.000 1.298 212 F HN 0.448 nan 8.300 nan 0.000 0.455 213 P HA 0.271 nan 4.420 nan 0.000 0.282 213 P C -1.544 175.718 177.300 -0.064 0.000 1.249 213 P CA -0.536 62.249 63.100 -0.523 0.000 0.806 213 P CB 1.530 32.856 31.700 -0.624 0.000 0.984 214 K N 2.667 123.039 120.400 -0.046 0.000 2.201 214 K HA 0.483 4.803 4.320 0.000 0.000 0.278 214 K C 0.275 176.885 176.600 0.016 0.000 1.027 214 K CA -0.380 55.928 56.287 0.035 0.000 0.909 214 K CB 1.050 33.550 32.500 -0.000 0.000 1.062 214 K HN 0.500 nan 8.250 nan 0.000 0.465 215 M N 0.000 119.617 119.600 0.028 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.309 55.300 0.015 0.000 0.988 215 M CB 0.000 32.605 32.600 0.009 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411