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 2ftd_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 0.000 177.554 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 P HA 0.246 nan 4.420 nan 0.000 0.268 2 P C -0.367 176.891 177.300 -0.070 0.000 1.205 2 P CA -0.025 63.038 63.100 -0.061 0.000 0.771 2 P CB 0.575 32.233 31.700 -0.070 0.000 0.858 3 D N 1.736 122.111 120.400 -0.042 0.000 2.606 3 D HA 0.098 4.738 4.640 0.000 0.000 0.234 3 D C -0.471 175.811 176.300 -0.029 0.000 1.140 3 D CA 0.487 54.490 54.000 0.005 0.000 1.182 3 D CB -0.483 40.337 40.800 0.032 0.000 1.130 3 D HN 0.434 nan 8.370 nan 0.000 0.485 4 S N -0.035 115.539 115.700 -0.210 0.000 2.543 4 S HA 0.555 5.025 4.470 0.000 0.000 0.274 4 S C -1.121 173.110 174.600 -0.616 0.000 1.149 4 S CA -0.918 56.975 58.200 -0.512 0.000 0.866 4 S CB 2.316 65.333 63.200 -0.305 0.000 1.111 4 S HN 0.028 nan 8.310 nan 0.000 0.457 5 V N 0.715 120.101 119.914 -0.880 0.000 3.114 5 V HA 0.870 4.990 4.120 0.000 0.000 0.308 5 V C -2.096 173.714 176.094 -0.473 0.000 1.168 5 V CA -0.443 61.471 62.300 -0.643 0.000 1.015 5 V CB 2.373 33.779 31.823 -0.695 0.000 1.050 5 V HN 1.194 nan 8.190 nan 0.000 0.433 6 D N 2.228 122.379 120.400 -0.416 0.000 2.319 6 D HA 0.302 4.942 4.640 0.000 0.000 0.237 6 D C -0.423 175.742 176.300 -0.226 0.000 1.353 6 D CA -0.221 53.640 54.000 -0.231 0.000 0.992 6 D CB 0.735 41.442 40.800 -0.155 0.000 1.368 6 D HN 0.439 nan 8.370 nan 0.000 0.564 7 Y N 1.651 121.917 120.300 -0.057 0.000 2.639 7 Y HA 0.027 4.577 4.550 0.000 0.000 0.297 7 Y C 2.119 178.060 175.900 0.069 0.000 1.151 7 Y CA 0.757 58.828 58.100 -0.049 0.000 1.335 7 Y CB 0.057 38.466 38.460 -0.083 0.000 0.994 7 Y HN 0.303 nan 8.280 nan 0.000 0.548 8 R N -0.113 120.474 120.500 0.145 0.000 2.153 8 R HA -0.072 4.268 4.340 0.000 0.000 0.218 8 R C 1.818 178.168 176.300 0.084 0.000 1.072 8 R CA 0.991 57.161 56.100 0.118 0.000 0.990 8 R CB -0.066 30.244 30.300 0.016 0.000 0.889 8 R HN 0.288 nan 8.270 nan 0.000 0.452 9 K N 0.406 120.826 120.400 0.033 0.000 2.296 9 K HA -0.034 4.286 4.320 0.000 0.000 0.200 9 K C 1.515 178.153 176.600 0.062 0.000 1.048 9 K CA 0.829 57.126 56.287 0.017 0.000 0.966 9 K CB 0.206 32.684 32.500 -0.037 0.000 0.754 9 K HN 0.068 nan 8.250 nan 0.000 0.466 10 K N -0.275 120.202 120.400 0.128 0.000 2.379 10 K HA 0.052 4.372 4.320 0.000 0.000 0.194 10 K C 0.562 177.360 176.600 0.330 0.000 1.031 10 K CA 0.530 56.964 56.287 0.245 0.000 1.037 10 K CB 0.752 33.440 32.500 0.314 0.000 0.824 10 K HN 0.277 nan 8.250 nan 0.000 0.516 11 G N 1.165 110.130 108.800 0.276 0.000 2.204 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 11 G C -0.013 174.981 174.900 0.157 0.000 1.062 11 G CA -0.212 44.992 45.100 0.173 0.000 0.798 11 G HN 0.302 nan 8.290 nan 0.000 0.496 12 Y N -1.221 119.151 120.300 0.120 0.000 2.444 12 Y HA 0.476 5.026 4.550 0.000 0.000 0.249 12 Y C 1.393 177.343 175.900 0.083 0.000 1.134 12 Y CA 0.379 58.535 58.100 0.094 0.000 1.261 12 Y CB 1.264 39.785 38.460 0.101 0.000 1.143 12 Y HN 0.659 nan 8.280 nan 0.000 0.523 13 V N 0.377 120.441 119.914 0.250 0.000 2.540 13 V HA 0.588 4.708 4.120 0.000 0.000 0.302 13 V C 0.056 176.244 176.094 0.155 0.000 1.035 13 V CA -0.507 61.913 62.300 0.199 0.000 0.873 13 V CB 1.275 33.246 31.823 0.247 0.000 0.992 13 V HN 0.231 nan 8.190 nan 0.000 0.428 14 T N 4.744 119.370 114.554 0.119 0.000 2.813 14 T HA 0.527 4.877 4.350 0.000 0.000 0.297 14 T C -2.416 172.346 174.700 0.102 0.000 1.036 14 T CA -1.187 60.970 62.100 0.094 0.000 1.044 14 T CB 0.654 69.565 68.868 0.072 0.000 0.993 14 T HN 0.687 nan 8.240 nan 0.000 0.535 15 P HA 0.126 nan 4.420 nan 0.000 0.267 15 P C -0.213 177.115 177.300 0.046 0.000 1.201 15 P CA -0.442 62.707 63.100 0.082 0.000 0.775 15 P CB 0.199 31.938 31.700 0.065 0.000 0.854 16 V N 3.539 123.467 119.914 0.024 0.000 2.872 16 V HA 0.008 4.128 4.120 0.000 0.000 0.307 16 V C 0.851 176.910 176.094 -0.059 0.000 1.072 16 V CA 0.689 62.950 62.300 -0.064 0.000 1.148 16 V CB -0.054 31.718 31.823 -0.085 0.000 0.954 16 V HN 0.484 nan 8.190 nan 0.000 0.490 17 K N 2.770 123.088 120.400 -0.136 0.000 2.306 17 K HA 0.472 4.792 4.320 0.000 0.000 0.236 17 K C -0.563 175.842 176.600 -0.324 0.000 1.013 17 K CA -0.969 55.200 56.287 -0.196 0.000 0.857 17 K CB 1.204 33.581 32.500 -0.205 0.000 1.214 17 K HN 0.531 nan 8.250 nan 0.000 0.449 18 N N 2.075 120.576 118.700 -0.332 0.000 2.531 18 N HA 0.036 4.776 4.740 0.000 0.000 0.268 18 N C 0.505 175.806 175.510 -0.347 0.000 1.023 18 N CA -0.050 52.844 53.050 -0.261 0.000 0.896 18 N CB 1.215 39.660 38.487 -0.071 0.000 1.233 18 N HN 0.554 nan 8.380 nan 0.000 0.512 19 Q N 2.457 121.939 119.800 -0.530 0.000 2.291 19 Q HA 0.116 4.456 4.340 0.000 0.000 0.205 19 Q C 0.950 177.030 176.000 0.134 0.000 0.970 19 Q CA 0.852 56.487 55.803 -0.279 0.000 0.876 19 Q CB -0.027 28.562 28.738 -0.247 0.000 0.935 19 Q HN 0.639 nan 8.270 nan 0.000 0.455 20 G N 1.281 110.085 108.800 0.007 0.000 2.569 20 G HA2 -0.289 3.671 3.960 0.000 0.000 0.259 20 G HA3 -0.289 3.671 3.960 0.000 0.000 0.259 20 G C -0.568 174.306 174.900 -0.043 0.000 1.263 20 G CA 0.034 45.132 45.100 -0.004 0.000 0.928 20 G HN 0.342 nan 8.290 nan 0.000 0.572 21 Q N 0.226 120.003 119.800 -0.039 0.000 3.181 21 Q HA 0.442 4.782 4.340 0.000 0.000 0.293 21 Q C -0.019 175.971 176.000 -0.016 0.000 1.406 21 Q CA 0.408 56.178 55.803 -0.055 0.000 1.026 21 Q CB -0.072 28.629 28.738 -0.062 0.000 1.630 21 Q HN 0.951 nan 8.270 nan 0.000 0.553 22 c N -0.974 117.638 118.600 0.020 0.000 2.811 22 c HA 0.633 5.203 4.570 0.000 0.000 0.352 22 c C 0.925 175.061 174.090 0.077 0.000 1.098 22 c CA -0.583 55.780 56.329 0.057 0.000 1.295 22 c CB 1.333 43.904 42.510 0.101 0.000 1.758 22 c HN 0.737 nan 8.230 nan 0.000 0.488 23 G N 3.737 112.587 108.800 0.083 0.000 3.284 23 G HA2 0.307 4.267 3.960 0.000 0.000 0.251 23 G HA3 0.307 4.267 3.960 0.000 0.000 0.251 23 G C 0.784 175.792 174.900 0.179 0.000 0.913 23 G CA 0.508 45.681 45.100 0.123 0.000 1.947 23 G HN 1.342 nan 8.290 nan 0.000 0.635 24 S N -1.244 114.490 115.700 0.057 0.000 2.602 24 S HA -0.027 4.443 4.470 0.000 0.000 0.240 24 S C 2.090 176.527 174.600 -0.273 0.000 0.992 24 S CA 0.179 58.201 58.200 -0.296 0.000 0.971 24 S CB -0.817 62.311 63.200 -0.120 0.000 0.855 24 S HN 0.699 nan 8.310 nan 0.000 0.481 25 C N 1.075 120.395 119.300 0.034 0.000 2.403 25 C HA -0.066 4.394 4.460 0.000 0.000 0.277 25 C C 2.690 177.724 174.990 0.074 0.000 1.248 25 C CA 0.579 59.699 59.018 0.171 0.000 1.762 25 C CB -2.082 25.873 27.740 0.359 0.000 2.014 25 C HN 0.889 nan 8.230 nan 0.000 0.486 26 W N 2.525 123.861 121.300 0.059 0.000 2.363 26 W HA 0.010 4.670 4.660 0.000 0.000 0.296 26 W C 2.245 178.709 176.519 -0.092 0.000 1.212 26 W CA 1.272 58.595 57.345 -0.036 0.000 1.260 26 W CB -1.504 27.903 29.460 -0.088 0.000 1.131 26 W HN 0.460 nan 8.180 nan 0.000 0.530 27 A N 1.033 123.220 122.820 -1.055 0.000 1.902 27 A HA -0.097 4.223 4.320 0.000 0.000 0.217 27 A C 1.880 179.078 177.584 -0.643 0.000 1.181 27 A CA 1.574 52.957 52.037 -1.091 0.000 0.623 27 A CB -1.403 16.641 19.000 -1.593 0.000 0.818 27 A HN 0.247 nan 8.150 nan 0.000 0.443 28 F N -0.160 119.547 119.950 -0.404 0.000 2.259 28 F HA -0.084 4.443 4.527 0.000 0.000 0.298 28 F C 2.915 178.615 175.800 -0.167 0.000 1.088 28 F CA 1.300 59.136 58.000 -0.274 0.000 1.358 28 F CB -0.330 38.508 39.000 -0.271 0.000 1.040 28 F HN 0.266 nan 8.300 nan 0.000 0.505 29 S N -0.431 115.281 115.700 0.020 0.000 2.348 29 S HA -0.199 4.272 4.470 0.000 0.000 0.221 29 S C 2.387 177.010 174.600 0.037 0.000 1.033 29 S CA 1.917 60.130 58.200 0.022 0.000 1.010 29 S CB -0.571 62.643 63.200 0.024 0.000 0.891 29 S HN 0.300 nan 8.310 nan 0.000 0.442 30 S N 0.752 116.430 115.700 -0.036 0.000 2.353 30 S HA -0.100 4.370 4.470 0.000 0.000 0.222 30 S C 1.930 176.582 174.600 0.087 0.000 1.035 30 S CA 1.524 59.683 58.200 -0.068 0.000 1.025 30 S CB -0.712 62.342 63.200 -0.243 0.000 0.902 30 S HN 0.426 nan 8.310 nan 0.000 0.440 31 V N 1.672 121.569 119.914 -0.027 0.000 2.332 31 V HA -0.187 3.933 4.120 0.000 0.000 0.248 31 V C 2.584 178.715 176.094 0.061 0.000 1.055 31 V CA 1.953 64.247 62.300 -0.010 0.000 1.038 31 V CB -1.544 30.196 31.823 -0.139 0.000 0.651 31 V HN 0.602 nan 8.190 nan 0.000 0.450 32 G N -0.401 108.441 108.800 0.071 0.000 2.459 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 32 G C 1.786 176.754 174.900 0.114 0.000 1.183 32 G CA 1.067 46.220 45.100 0.090 0.000 0.776 32 G HN 0.619 nan 8.290 nan 0.000 0.552 33 A N 0.367 123.287 122.820 0.167 0.000 1.933 33 A HA 0.091 4.411 4.320 0.000 0.000 0.218 33 A C 2.450 180.121 177.584 0.144 0.000 1.175 33 A CA 1.340 53.484 52.037 0.178 0.000 0.628 33 A CB -0.376 18.821 19.000 0.329 0.000 0.814 33 A HN 0.365 nan 8.150 nan 0.000 0.444 34 L N -0.870 120.469 121.223 0.194 0.000 2.093 34 L HA -0.168 4.172 4.340 0.000 0.000 0.208 34 L C 2.541 179.461 176.870 0.084 0.000 1.085 34 L CA 1.432 56.357 54.840 0.143 0.000 0.755 34 L CB -0.488 41.681 42.059 0.185 0.000 0.904 34 L HN 0.459 nan 8.230 nan 0.000 0.435 35 E N -0.041 120.207 120.200 0.078 0.000 2.106 35 E HA -0.154 4.196 4.350 0.000 0.000 0.192 35 E C 2.240 178.868 176.600 0.046 0.000 0.984 35 E CA 0.988 57.420 56.400 0.053 0.000 0.806 35 E CB -0.303 29.431 29.700 0.058 0.000 0.750 35 E HN 0.544 nan 8.360 nan 0.000 0.458 36 G N 1.296 110.140 108.800 0.074 0.000 2.433 36 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 36 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 36 G C 1.539 176.503 174.900 0.106 0.000 1.186 36 G CA 0.501 45.674 45.100 0.122 0.000 0.779 36 G HN 0.086 nan 8.290 nan 0.000 0.543 37 Q N -0.201 119.626 119.800 0.045 0.000 2.224 37 Q HA 0.004 4.345 4.340 0.000 0.000 0.203 37 Q C 2.512 178.522 176.000 0.018 0.000 0.970 37 Q CA 0.594 56.416 55.803 0.031 0.000 0.865 37 Q CB -0.576 28.170 28.738 0.013 0.000 0.922 37 Q HN 0.483 nan 8.270 nan 0.000 0.445 38 L N 1.097 122.325 121.223 0.008 0.000 2.056 38 L HA -0.118 4.222 4.340 0.000 0.000 0.207 38 L C 2.171 179.008 176.870 -0.054 0.000 1.078 38 L CA 1.797 56.632 54.840 -0.008 0.000 0.749 38 L CB -0.394 41.667 42.059 0.003 0.000 0.901 38 L HN -0.021 nan 8.230 nan 0.000 0.433 39 K N 0.304 120.631 120.400 -0.122 0.000 2.025 39 K HA -0.234 4.087 4.320 0.000 0.000 0.207 39 K C 2.244 178.689 176.600 -0.258 0.000 1.049 39 K CA 1.695 57.824 56.287 -0.265 0.000 0.933 39 K CB -0.229 31.956 32.500 -0.526 0.000 0.714 39 K HN 0.384 nan 8.250 nan 0.000 0.438 40 K N 0.518 120.824 120.400 -0.157 0.000 2.152 40 K HA -0.130 4.190 4.320 0.000 0.000 0.206 40 K C 1.359 177.977 176.600 0.031 0.000 1.048 40 K CA 1.331 57.655 56.287 0.062 0.000 0.933 40 K CB 0.166 32.814 32.500 0.246 0.000 0.721 40 K HN -0.029 nan 8.250 nan 0.000 0.447 41 K N -0.544 119.859 120.400 0.004 0.000 2.367 41 K HA 0.031 4.351 4.320 0.000 0.000 0.194 41 K C 1.336 177.934 176.600 -0.004 0.000 1.027 41 K CA 1.008 57.300 56.287 0.008 0.000 1.075 41 K CB 1.153 33.661 32.500 0.012 0.000 0.845 41 K HN 0.376 nan 8.250 nan 0.000 0.529 42 T N -5.060 109.480 114.554 -0.024 0.000 3.080 42 T HA 0.232 4.582 4.350 0.000 0.000 0.280 42 T C 1.271 175.950 174.700 -0.036 0.000 0.926 42 T CA 0.528 62.615 62.100 -0.022 0.000 0.883 42 T CB 0.610 69.467 68.868 -0.017 0.000 1.194 42 T HN 0.172 nan 8.240 nan 0.000 0.541 43 G N 2.006 110.768 108.800 -0.065 0.000 2.184 43 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 43 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 43 G C -0.123 174.726 174.900 -0.085 0.000 0.975 43 G CA 0.422 45.475 45.100 -0.077 0.000 0.642 43 G HN 0.705 nan 8.290 nan 0.000 0.536 44 K N -0.116 120.238 120.400 -0.078 0.000 2.265 44 K HA 0.643 4.963 4.320 0.000 0.000 0.267 44 K C -0.612 175.944 176.600 -0.074 0.000 0.994 44 K CA -0.911 55.340 56.287 -0.060 0.000 0.860 44 K CB 2.295 34.777 32.500 -0.030 0.000 1.099 44 K HN 0.136 nan 8.250 nan 0.000 0.448 45 L N 5.323 126.506 121.223 -0.067 0.000 2.295 45 L HA 0.603 4.943 4.340 0.000 0.000 0.285 45 L C -1.210 175.652 176.870 -0.012 0.000 1.035 45 L CA -0.448 54.360 54.840 -0.053 0.000 0.806 45 L CB 0.993 43.022 42.059 -0.050 0.000 1.214 45 L HN 0.677 nan 8.230 nan 0.000 0.426 46 L N 2.619 123.844 121.223 0.003 0.000 2.775 46 L HA 0.546 4.886 4.340 0.000 0.000 0.263 46 L C -1.505 175.382 176.870 0.029 0.000 1.017 46 L CA -0.564 54.287 54.840 0.019 0.000 0.891 46 L CB 1.911 43.980 42.059 0.018 0.000 1.482 46 L HN 0.640 nan 8.230 nan 0.000 0.410 47 N N 1.186 119.908 118.700 0.036 0.000 2.514 47 N HA 0.622 5.362 4.740 0.000 0.000 0.277 47 N C -1.049 174.480 175.510 0.033 0.000 1.126 47 N CA -0.503 52.569 53.050 0.038 0.000 0.978 47 N CB 0.888 39.402 38.487 0.045 0.000 1.106 47 N HN 0.453 nan 8.380 nan 0.000 0.461 48 L N 0.528 121.761 121.223 0.017 0.000 2.332 48 L HA 0.359 4.699 4.340 0.000 0.000 0.269 48 L C 0.584 177.429 176.870 -0.041 0.000 1.016 48 L CA -0.787 54.059 54.840 0.009 0.000 0.809 48 L CB 1.584 43.652 42.059 0.015 0.000 1.280 48 L HN 0.429 nan 8.230 nan 0.000 0.447 49 S N 2.471 118.146 115.700 -0.043 0.000 2.485 49 S HA 0.227 4.697 4.470 0.000 0.000 0.312 49 S C -1.399 173.028 174.600 -0.289 0.000 1.102 49 S CA -1.433 56.696 58.200 -0.118 0.000 1.066 49 S CB 0.390 63.553 63.200 -0.062 0.000 1.102 49 S HN 0.373 nan 8.310 nan 0.000 0.519 50 P HA -0.106 nan 4.420 nan 0.000 0.226 50 P C 1.132 178.108 177.300 -0.540 0.000 1.153 50 P CA 0.624 63.281 63.100 -0.739 0.000 0.777 50 P CB 0.329 31.073 31.700 -1.594 0.000 0.794 51 Q N 1.276 120.890 119.800 -0.311 0.000 2.083 51 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 51 Q C 2.189 177.830 176.000 -0.598 0.000 0.969 51 Q CA 1.731 57.395 55.803 -0.232 0.000 0.838 51 Q CB -1.310 27.424 28.738 -0.007 0.000 0.900 51 Q HN 0.242 nan 8.270 nan 0.000 0.436 52 N N -1.142 116.983 118.700 -0.959 0.000 2.137 52 N HA -0.177 4.563 4.740 0.000 0.000 0.190 52 N C 1.507 176.734 175.510 -0.472 0.000 1.017 52 N CA 1.149 53.571 53.050 -1.046 0.000 0.859 52 N CB -0.036 38.127 38.487 -0.541 0.000 1.002 52 N HN 0.284 nan 8.380 nan 0.000 0.428 53 L N -0.091 120.912 121.223 -0.368 0.000 2.068 53 L HA -0.072 4.268 4.340 0.000 0.000 0.204 53 L C 2.350 179.174 176.870 -0.077 0.000 1.076 53 L CA 0.484 55.180 54.840 -0.241 0.000 0.753 53 L CB -0.456 41.493 42.059 -0.183 0.000 0.910 53 L HN 0.060 nan 8.230 nan 0.000 0.439 54 V N 0.168 119.990 119.914 -0.153 0.000 2.287 54 V HA -0.307 3.813 4.120 0.000 0.000 0.248 54 V C 2.044 178.149 176.094 0.018 0.000 1.053 54 V CA 2.081 64.404 62.300 0.039 0.000 1.027 54 V CB -0.575 31.214 31.823 -0.058 0.000 0.646 54 V HN 0.445 nan 8.190 nan 0.000 0.447 55 D N -0.797 119.566 120.400 -0.060 0.000 2.224 55 D HA -0.085 4.555 4.640 0.000 0.000 0.205 55 D C 1.876 178.144 176.300 -0.053 0.000 0.965 55 D CA 1.507 55.500 54.000 -0.011 0.000 0.852 55 D CB -0.177 40.677 40.800 0.090 0.000 0.947 55 D HN 0.534 nan 8.370 nan 0.000 0.494 56 c N -0.105 118.382 118.600 -0.187 0.000 2.935 56 c HA 0.205 4.775 4.570 0.000 0.000 0.308 56 c C 1.084 174.867 174.090 -0.512 0.000 1.263 56 c CA -0.466 55.671 56.329 -0.319 0.000 1.738 56 c CB 0.176 42.446 42.510 -0.401 0.000 2.237 56 c HN -0.035 nan 8.230 nan 0.000 0.600 57 V N 2.601 122.224 119.914 -0.485 0.000 2.302 57 V HA 0.054 4.174 4.120 0.000 0.000 0.244 57 V C 1.405 177.368 176.094 -0.218 0.000 1.160 57 V CA 0.744 62.816 62.300 -0.381 0.000 1.127 57 V CB 0.039 31.705 31.823 -0.263 0.000 1.253 57 V HN 0.505 nan 8.190 nan 0.000 0.496 58 S N 2.828 118.437 115.700 -0.152 0.000 2.465 58 S HA -0.147 4.323 4.470 0.000 0.000 0.241 58 S C 1.865 176.397 174.600 -0.113 0.000 1.000 58 S CA 1.266 59.405 58.200 -0.100 0.000 0.964 58 S CB -0.042 63.128 63.200 -0.049 0.000 0.763 58 S HN 0.840 nan 8.310 nan 0.000 0.512 59 E N 0.488 120.605 120.200 -0.138 0.000 2.285 59 E HA 0.044 4.394 4.350 0.000 0.000 0.194 59 E C 0.439 176.902 176.600 -0.229 0.000 0.997 59 E CA 0.246 56.560 56.400 -0.144 0.000 0.845 59 E CB 0.164 29.790 29.700 -0.123 0.000 0.782 59 E HN 0.589 nan 8.360 nan 0.000 0.491 60 N N -0.020 118.478 118.700 -0.336 0.000 2.478 60 N HA 0.071 4.811 4.740 0.000 0.000 0.275 60 N C -0.474 174.855 175.510 -0.302 0.000 1.221 60 N CA -0.425 52.324 53.050 -0.501 0.000 0.979 60 N CB 0.811 38.698 38.487 -1.000 0.000 1.202 60 N HN -0.147 nan 8.380 nan 0.000 0.564 61 D N -0.275 119.959 120.400 -0.278 0.000 2.894 61 D HA 0.253 4.893 4.640 0.000 0.000 0.273 61 D C 0.844 177.142 176.300 -0.002 0.000 1.328 61 D CA -0.064 53.864 54.000 -0.121 0.000 0.845 61 D CB -0.403 40.323 40.800 -0.122 0.000 1.072 61 D HN 0.760 nan 8.370 nan 0.000 0.484 62 G N 0.186 109.039 108.800 0.089 0.000 2.651 62 G HA2 -0.418 3.542 3.960 0.000 0.000 0.315 62 G HA3 -0.418 3.542 3.960 0.000 0.000 0.315 62 G C 1.421 176.474 174.900 0.254 0.000 1.258 62 G CA 0.392 45.609 45.100 0.196 0.000 1.002 62 G HN 0.457 nan 8.290 nan 0.000 0.551 63 c N 1.984 120.666 118.600 0.136 0.000 2.511 63 c HA 0.364 4.934 4.570 0.000 0.000 0.277 63 c C 2.753 176.904 174.090 0.102 0.000 1.451 63 c CA 0.896 57.297 56.329 0.120 0.000 1.735 63 c CB -1.455 41.089 42.510 0.057 0.000 1.704 63 c HN 1.022 nan 8.230 nan 0.000 0.571 64 G N -0.205 108.645 108.800 0.082 0.000 2.712 64 G HA2 0.446 4.406 3.960 0.000 0.000 0.212 64 G HA3 0.446 4.406 3.960 0.000 0.000 0.212 64 G C 0.691 175.601 174.900 0.016 0.000 1.142 64 G CA 0.945 46.060 45.100 0.025 0.000 0.789 64 G HN 0.877 nan 8.290 nan 0.000 0.535 65 G N -2.454 106.406 108.800 0.099 0.000 2.459 65 G HA2 0.522 4.482 3.960 0.000 0.000 0.685 65 G HA3 0.522 4.482 3.960 0.000 0.000 0.685 65 G C -0.290 174.348 174.900 -0.438 0.000 1.303 65 G CA -0.383 44.738 45.100 0.035 0.000 0.907 65 G HN 1.372 nan 8.290 nan 0.000 0.632 66 G N -1.130 107.093 108.800 -0.961 0.000 2.550 66 G HA2 0.736 4.696 3.960 0.000 0.000 0.293 66 G HA3 0.736 4.696 3.960 0.000 0.000 0.293 66 G C -1.931 172.320 174.900 -1.082 0.000 1.402 66 G CA -0.653 43.484 45.100 -1.604 0.000 0.784 66 G HN 0.986 nan 8.290 nan 0.000 0.482 67 Y N -0.372 119.539 120.300 -0.649 0.000 2.487 67 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 67 Y C 1.477 177.196 175.900 -0.303 0.000 1.076 67 Y CA -1.100 56.804 58.100 -0.327 0.000 1.115 67 Y CB 2.212 40.514 38.460 -0.264 0.000 1.235 67 Y HN 0.392 nan 8.280 nan 0.000 0.468 68 M N -0.115 119.474 119.600 -0.018 0.000 2.319 68 M HA -0.096 4.385 4.480 0.000 0.000 0.265 68 M C 1.986 177.972 176.300 -0.523 0.000 1.068 68 M CA 1.643 56.773 55.300 -0.283 0.000 1.118 68 M CB -0.870 31.599 32.600 -0.219 0.000 1.395 68 M HN 0.821 nan 8.290 nan 0.000 0.435 69 T N -1.657 112.724 114.554 -0.289 0.000 2.746 69 T HA -0.129 4.221 4.350 0.000 0.000 0.267 69 T C 1.674 176.132 174.700 -0.403 0.000 1.039 69 T CA 1.901 63.739 62.100 -0.437 0.000 1.142 69 T CB -0.995 67.573 68.868 -0.501 0.000 0.866 69 T HN 0.484 nan 8.240 nan 0.000 0.444 70 N N 1.869 120.408 118.700 -0.269 0.000 2.149 70 N HA 0.014 4.754 4.740 0.000 0.000 0.188 70 N C 2.277 177.704 175.510 -0.139 0.000 1.019 70 N CA 0.939 53.873 53.050 -0.194 0.000 0.857 70 N CB -0.331 38.035 38.487 -0.203 0.000 0.997 70 N HN 0.577 nan 8.380 nan 0.000 0.426 71 A N 0.899 123.602 122.820 -0.194 0.000 1.873 71 A HA -0.089 4.231 4.320 0.000 0.000 0.215 71 A C 1.668 179.268 177.584 0.027 0.000 1.186 71 A CA 1.048 53.052 52.037 -0.055 0.000 0.616 71 A CB -0.714 18.250 19.000 -0.059 0.000 0.823 71 A HN 0.153 nan 8.150 nan 0.000 0.442 72 F N 0.628 120.578 119.950 -0.001 0.000 2.126 72 F HA -0.194 4.333 4.527 0.000 0.000 0.299 72 F C 2.689 178.475 175.800 -0.024 0.000 1.096 72 F CA 1.408 59.399 58.000 -0.016 0.000 1.255 72 F CB -1.069 37.891 39.000 -0.067 0.000 0.997 72 F HN 0.341 nan 8.300 nan 0.000 0.479 73 Q N -1.315 118.538 119.800 0.088 0.000 2.124 73 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 73 Q C 2.101 178.139 176.000 0.064 0.000 0.977 73 Q CA 1.823 57.664 55.803 0.062 0.000 0.850 73 Q CB -0.689 28.046 28.738 -0.004 0.000 0.901 73 Q HN 0.567 nan 8.270 nan 0.000 0.429 74 Y N 1.139 121.425 120.300 -0.023 0.000 2.163 74 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 74 Y C 2.069 177.945 175.900 -0.040 0.000 1.136 74 Y CA 1.186 59.261 58.100 -0.042 0.000 1.147 74 Y CB -0.324 38.101 38.460 -0.058 0.000 0.987 74 Y HN -0.177 nan 8.280 nan 0.000 0.509 75 V N 1.318 121.127 119.914 -0.175 0.000 2.392 75 V HA -0.358 3.762 4.120 0.000 0.000 0.249 75 V C 2.469 178.431 176.094 -0.219 0.000 1.059 75 V CA 2.337 64.487 62.300 -0.250 0.000 1.051 75 V CB -0.929 30.918 31.823 0.041 0.000 0.658 75 V HN 0.561 nan 8.190 nan 0.000 0.455 76 Q N 0.462 120.208 119.800 -0.091 0.000 2.016 76 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 76 Q C 2.429 178.365 176.000 -0.108 0.000 0.978 76 Q CA 2.196 57.965 55.803 -0.056 0.000 0.833 76 Q CB -0.192 28.560 28.738 0.022 0.000 0.895 76 Q HN 0.630 nan 8.270 nan 0.000 0.427 77 K N -0.040 120.281 120.400 -0.131 0.000 2.097 77 K HA -0.196 4.124 4.320 0.000 0.000 0.206 77 K C 1.776 178.257 176.600 -0.200 0.000 1.049 77 K CA 1.628 57.841 56.287 -0.123 0.000 0.933 77 K CB -0.126 32.328 32.500 -0.077 0.000 0.717 77 K HN 0.148 nan 8.250 nan 0.000 0.442 78 N N 0.610 119.064 118.700 -0.409 0.000 2.396 78 N HA -0.088 4.652 4.740 0.000 0.000 0.180 78 N C -0.471 174.846 175.510 -0.323 0.000 1.028 78 N CA 0.769 53.511 53.050 -0.513 0.000 0.893 78 N CB 0.168 37.968 38.487 -1.146 0.000 0.967 78 N HN 0.179 nan 8.380 nan 0.000 0.440 79 R N -1.826 118.532 120.500 -0.236 0.000 3.527 79 R HA -0.098 4.242 4.340 0.000 0.000 0.288 79 R C -0.249 176.016 176.300 -0.058 0.000 1.146 79 R CA 0.359 56.399 56.100 -0.101 0.000 0.778 79 R CB -2.072 28.206 30.300 -0.037 0.000 1.289 79 R HN 0.427 nan 8.270 nan 0.000 0.454 80 G N -0.206 108.514 108.800 -0.134 0.000 2.337 80 G HA2 0.331 4.291 3.960 0.000 0.000 0.310 80 G HA3 0.331 4.291 3.960 0.000 0.000 0.310 80 G C -1.418 173.454 174.900 -0.046 0.000 1.534 80 G CA -0.508 44.588 45.100 -0.007 0.000 0.982 80 G HN 0.132 nan 8.290 nan 0.000 0.672 81 I N 0.460 121.109 120.570 0.131 0.000 2.647 81 I HA 0.506 4.676 4.170 0.000 0.000 0.295 81 I C -0.821 175.471 176.117 0.291 0.000 1.078 81 I CA -1.008 60.414 61.300 0.203 0.000 1.048 81 I CB 1.864 39.944 38.000 0.134 0.000 1.239 81 I HN 0.510 nan 8.210 nan 0.000 0.421 82 D N 4.071 124.692 120.400 0.369 0.000 2.371 82 D HA 0.241 4.881 4.640 0.000 0.000 0.242 82 D C -0.099 176.302 176.300 0.169 0.000 1.218 82 D CA 0.152 54.318 54.000 0.276 0.000 0.945 82 D CB 1.315 42.337 40.800 0.370 0.000 1.137 82 D HN 0.586 nan 8.370 nan 0.000 0.464 83 S N -0.232 115.548 115.700 0.133 0.000 2.669 83 S HA 0.163 4.633 4.470 0.000 0.000 0.270 83 S C 1.087 175.752 174.600 0.109 0.000 1.225 83 S CA -0.590 57.666 58.200 0.094 0.000 0.991 83 S CB 1.805 65.048 63.200 0.071 0.000 0.987 83 S HN 0.431 nan 8.310 nan 0.000 0.552 84 E N 0.988 121.236 120.200 0.081 0.000 2.038 84 E HA -0.199 4.151 4.350 0.000 0.000 0.195 84 E C 1.161 177.831 176.600 0.115 0.000 1.000 84 E CA 2.123 58.580 56.400 0.095 0.000 0.803 84 E CB -0.642 29.102 29.700 0.072 0.000 0.750 84 E HN 0.699 nan 8.360 nan 0.000 0.448 85 D N -0.041 120.410 120.400 0.085 0.000 2.172 85 D HA -0.198 4.442 4.640 0.000 0.000 0.196 85 D C 1.560 177.900 176.300 0.067 0.000 0.999 85 D CA 1.778 55.819 54.000 0.069 0.000 0.856 85 D CB -0.426 40.403 40.800 0.049 0.000 0.934 85 D HN 0.377 nan 8.370 nan 0.000 0.453 86 A N -1.371 121.497 122.820 0.080 0.000 2.218 86 A HA -0.025 4.295 4.320 0.000 0.000 0.209 86 A C 0.236 177.874 177.584 0.091 0.000 1.168 86 A CA 0.209 52.281 52.037 0.058 0.000 0.804 86 A CB 0.075 19.104 19.000 0.047 0.000 0.834 86 A HN 0.224 nan 8.150 nan 0.000 0.482 87 Y N -0.364 119.954 120.300 0.031 0.000 2.542 87 Y HA 0.344 4.894 4.550 0.000 0.000 0.316 87 Y C -3.120 172.811 175.900 0.052 0.000 1.107 87 Y CA -3.303 54.821 58.100 0.040 0.000 1.233 87 Y CB 0.595 39.092 38.460 0.062 0.000 1.111 87 Y HN 0.025 nan 8.280 nan 0.000 0.613 88 P HA -0.087 nan 4.420 nan 0.000 0.267 88 P C -0.999 176.462 177.300 0.267 0.000 1.201 88 P CA 0.512 63.742 63.100 0.217 0.000 0.775 88 P CB 0.434 32.209 31.700 0.126 0.000 0.854 89 Y N 2.920 123.275 120.300 0.092 0.000 2.404 89 Y HA 0.235 4.785 4.550 0.000 0.000 0.344 89 Y C 1.133 177.077 175.900 0.073 0.000 0.995 89 Y CA -0.241 57.901 58.100 0.069 0.000 1.201 89 Y CB 0.320 38.836 38.460 0.094 0.000 1.151 89 Y HN 0.161 nan 8.280 nan 0.000 0.517 90 V N 2.670 122.347 119.914 -0.395 0.000 2.949 90 V HA 0.356 4.476 4.120 0.000 0.000 0.245 90 V C 1.308 177.082 176.094 -0.532 0.000 1.086 90 V CA 0.916 63.015 62.300 -0.334 0.000 1.097 90 V CB -0.165 31.567 31.823 -0.151 0.000 0.762 90 V HN 1.225 nan 8.190 nan 0.000 0.470 91 G N 0.771 109.026 108.800 -0.907 0.000 2.159 91 G HA2 -0.208 3.752 3.960 0.000 0.000 0.227 91 G HA3 -0.208 3.752 3.960 0.000 0.000 0.227 91 G C 0.013 174.771 174.900 -0.237 0.000 0.986 91 G CA 0.383 45.116 45.100 -0.612 0.000 0.651 91 G HN 1.168 nan 8.290 nan 0.000 0.523 92 Q N -0.454 119.231 119.800 -0.191 0.000 2.416 92 Q HA 0.698 5.038 4.340 0.000 0.000 0.281 92 Q C -0.850 175.117 176.000 -0.055 0.000 1.067 92 Q CA -1.085 54.666 55.803 -0.086 0.000 0.809 92 Q CB 1.564 30.261 28.738 -0.069 0.000 1.418 92 Q HN 0.300 nan 8.270 nan 0.000 0.411 93 E N 1.257 121.446 120.200 -0.018 0.000 2.360 93 E HA 0.185 4.535 4.350 0.000 0.000 0.269 93 E C -0.755 175.849 176.600 0.006 0.000 1.022 93 E CA 0.162 56.564 56.400 0.003 0.000 0.887 93 E CB 0.868 30.577 29.700 0.015 0.000 0.990 93 E HN 0.426 nan 8.360 nan 0.000 0.426 94 E N 0.965 121.180 120.200 0.025 0.000 2.446 94 E HA 0.284 4.634 4.350 0.000 0.000 0.276 94 E C -1.023 175.609 176.600 0.053 0.000 0.969 94 E CA -0.801 55.619 56.400 0.033 0.000 0.800 94 E CB 1.778 31.501 29.700 0.039 0.000 1.341 94 E HN 0.286 nan 8.360 nan 0.000 0.460 95 S N 0.626 116.354 115.700 0.047 0.000 2.563 95 S HA -0.048 4.422 4.470 0.000 0.000 0.284 95 S C 0.100 174.761 174.600 0.103 0.000 1.331 95 S CA -0.410 57.823 58.200 0.056 0.000 1.047 95 S CB 0.373 63.597 63.200 0.039 0.000 0.859 95 S HN 0.571 nan 8.310 nan 0.000 0.514 96 c N 4.789 123.457 118.600 0.113 0.000 2.633 96 c HA 0.202 4.772 4.570 0.000 0.000 0.415 96 c C 0.801 175.011 174.090 0.200 0.000 1.393 96 c CA -0.001 56.442 56.329 0.189 0.000 1.700 96 c CB -1.706 40.896 42.510 0.152 0.000 2.541 96 c HN 0.834 nan 8.230 nan 0.000 0.603 97 M N 6.737 126.502 119.600 0.275 0.000 2.911 97 M HA 0.144 4.624 4.480 0.000 0.000 0.381 97 M C -0.443 175.900 176.300 0.072 0.000 1.287 97 M CA -0.384 54.936 55.300 0.034 0.000 0.858 97 M CB 0.018 32.479 32.600 -0.233 0.000 1.385 97 M HN 0.799 nan 8.290 nan 0.000 0.504 98 Y N 2.103 122.559 120.300 0.260 0.000 2.717 98 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 98 Y C -0.200 175.778 175.900 0.130 0.000 1.217 98 Y CA 0.560 58.840 58.100 0.301 0.000 1.506 98 Y CB 0.334 38.974 38.460 0.301 0.000 1.268 98 Y HN 0.277 nan 8.280 nan 0.000 0.561 99 N N 7.863 126.158 118.700 -0.675 0.000 2.491 99 N HA 0.359 5.099 4.740 0.000 0.000 0.274 99 N C -2.389 172.676 175.510 -0.741 0.000 1.023 99 N CA -2.564 50.141 53.050 -0.574 0.000 0.902 99 N CB 2.044 40.363 38.487 -0.280 0.000 1.267 99 N HN 0.279 nan 8.380 nan 0.000 0.503 100 P HA -0.129 nan 4.420 nan 0.000 0.217 100 P C 0.834 178.047 177.300 -0.144 0.000 1.151 100 P CA 1.637 64.573 63.100 -0.275 0.000 0.849 100 P CB 0.311 31.953 31.700 -0.097 0.000 0.787 101 T N -1.601 112.872 114.554 -0.135 0.000 2.881 101 T HA -0.062 4.288 4.350 0.000 0.000 0.270 101 T C 1.763 176.429 174.700 -0.057 0.000 1.068 101 T CA 1.591 63.647 62.100 -0.074 0.000 1.131 101 T CB -0.972 67.856 68.868 -0.066 0.000 0.871 101 T HN 0.217 nan 8.240 nan 0.000 0.479 102 G N 0.869 109.617 108.800 -0.086 0.000 3.088 102 G HA2 0.091 4.051 3.960 0.000 0.000 0.212 102 G HA3 0.091 4.051 3.960 0.000 0.000 0.212 102 G C 0.341 175.259 174.900 0.031 0.000 1.173 102 G CA -0.419 44.667 45.100 -0.024 0.000 0.779 102 G HN 0.359 nan 8.290 nan 0.000 0.540 103 K N 0.765 121.183 120.400 0.031 0.000 2.453 103 K HA 0.333 4.653 4.320 0.000 0.000 0.280 103 K C 1.027 177.676 176.600 0.081 0.000 1.045 103 K CA 0.359 56.709 56.287 0.104 0.000 1.059 103 K CB 0.659 33.225 32.500 0.109 0.000 0.901 103 K HN 0.045 nan 8.250 nan 0.000 0.475 104 A N 3.392 126.268 122.820 0.094 0.000 2.312 104 A HA 0.500 4.820 4.320 0.000 0.000 0.215 104 A C -0.155 177.465 177.584 0.060 0.000 1.256 104 A CA 0.562 52.639 52.037 0.067 0.000 0.966 104 A CB 0.556 19.594 19.000 0.064 0.000 1.053 104 A HN 0.739 nan 8.150 nan 0.000 0.510 105 A N 0.037 122.901 122.820 0.074 0.000 2.567 105 A HA 0.595 4.915 4.320 0.000 0.000 0.291 105 A C -1.109 176.511 177.584 0.061 0.000 1.048 105 A CA -0.274 51.799 52.037 0.059 0.000 0.661 105 A CB 0.822 19.855 19.000 0.056 0.000 1.288 105 A HN 0.450 nan 8.150 nan 0.000 0.424 106 K N -0.997 119.429 120.400 0.044 0.000 2.318 106 K HA 0.869 5.190 4.320 0.000 0.000 0.265 106 K C -0.675 175.943 176.600 0.030 0.000 1.055 106 K CA 0.021 56.325 56.287 0.028 0.000 0.896 106 K CB 1.335 33.843 32.500 0.013 0.000 1.479 106 K HN 2.057 nan 8.250 nan 0.000 0.449 107 C N -1.207 118.107 119.300 0.022 0.000 3.170 107 C HA 0.605 5.065 4.460 0.000 0.000 0.319 107 C C 0.230 175.231 174.990 0.019 0.000 1.260 107 C CA -0.822 58.210 59.018 0.023 0.000 1.374 107 C CB 1.641 29.400 27.740 0.031 0.000 1.739 107 C HN 0.951 nan 8.230 nan 0.000 0.479 108 R N 2.014 122.522 120.500 0.013 0.000 2.356 108 R HA 0.530 4.870 4.340 0.000 0.000 0.234 108 R C 1.002 177.312 176.300 0.017 0.000 0.929 108 R CA 0.676 56.782 56.100 0.010 0.000 1.084 108 R CB 0.132 30.433 30.300 0.002 0.000 1.105 108 R HN 1.447 nan 8.270 nan 0.000 0.515 109 G N 0.855 109.683 108.800 0.047 0.000 2.298 109 G HA2 -0.100 3.860 3.960 0.000 0.000 0.309 109 G HA3 -0.100 3.860 3.960 0.000 0.000 0.309 109 G C -1.693 173.273 174.900 0.111 0.000 1.279 109 G CA -0.620 44.547 45.100 0.111 0.000 1.042 109 G HN 0.196 nan 8.290 nan 0.000 0.480 110 Y N -1.275 118.940 120.300 -0.141 0.000 2.655 110 Y HA 0.925 5.475 4.550 0.000 0.000 0.336 110 Y C -0.506 175.203 175.900 -0.318 0.000 1.154 110 Y CA -1.612 56.322 58.100 -0.277 0.000 1.055 110 Y CB 1.455 39.814 38.460 -0.169 0.000 1.295 110 Y HN 0.846 nan 8.280 nan 0.000 0.465 111 R N 1.326 121.446 120.500 -0.632 0.000 2.538 111 R HA 0.408 4.748 4.340 0.000 0.000 0.292 111 R C -1.585 174.384 176.300 -0.552 0.000 1.008 111 R CA -0.498 55.182 56.100 -0.700 0.000 0.896 111 R CB 1.767 31.593 30.300 -0.790 0.000 1.187 111 R HN 0.950 nan 8.270 nan 0.000 0.440 112 E N 4.040 124.069 120.200 -0.286 0.000 2.301 112 E HA 0.234 4.584 4.350 0.000 0.000 0.275 112 E C -0.116 176.423 176.600 -0.102 0.000 1.030 112 E CA -0.765 55.570 56.400 -0.108 0.000 0.852 112 E CB 1.383 31.073 29.700 -0.017 0.000 1.060 112 E HN 0.326 nan 8.360 nan 0.000 0.401 113 I N 3.851 124.401 120.570 -0.034 0.000 2.371 113 I HA 0.159 4.329 4.170 0.000 0.000 0.290 113 I C -2.013 174.100 176.117 -0.006 0.000 1.028 113 I CA -2.680 58.624 61.300 0.007 0.000 1.345 113 I CB 0.096 38.120 38.000 0.040 0.000 1.407 113 I HN 0.214 nan 8.210 nan 0.000 0.501 114 P HA -0.049 nan 4.420 nan 0.000 0.263 114 P C 0.051 177.349 177.300 -0.003 0.000 1.175 114 P CA 0.004 63.100 63.100 -0.007 0.000 0.761 114 P CB 0.384 32.083 31.700 -0.001 0.000 0.794 115 E N 2.375 122.569 120.200 -0.009 0.000 2.606 115 E HA 0.083 4.433 4.350 0.000 0.000 0.248 115 E C 1.138 177.740 176.600 0.003 0.000 1.005 115 E CA 0.891 57.287 56.400 -0.008 0.000 0.946 115 E CB -0.766 28.926 29.700 -0.013 0.000 0.928 115 E HN 0.772 nan 8.360 nan 0.000 0.494 116 G N 4.407 113.211 108.800 0.006 0.000 2.179 116 G HA2 -0.303 3.658 3.960 0.000 0.000 0.260 116 G HA3 -0.303 3.658 3.960 0.000 0.000 0.260 116 G C 0.303 175.224 174.900 0.035 0.000 0.977 116 G CA 0.200 45.312 45.100 0.021 0.000 0.641 116 G HN 0.612 nan 8.290 nan 0.000 0.533 117 N N 1.286 120.005 118.700 0.031 0.000 2.663 117 N HA 0.239 4.979 4.740 0.000 0.000 0.250 117 N C 1.362 176.914 175.510 0.070 0.000 1.129 117 N CA 0.240 53.317 53.050 0.045 0.000 0.995 117 N CB 0.172 38.680 38.487 0.034 0.000 1.324 117 N HN 0.597 nan 8.380 nan 0.000 0.512 118 E N 1.378 121.645 120.200 0.112 0.000 2.153 118 E HA -0.199 4.151 4.350 0.000 0.000 0.194 118 E C 0.926 177.659 176.600 0.222 0.000 0.988 118 E CA 1.165 57.698 56.400 0.223 0.000 0.811 118 E CB 0.326 30.212 29.700 0.310 0.000 0.746 118 E HN 0.334 nan 8.360 nan 0.000 0.466 119 K N 0.607 121.074 120.400 0.111 0.000 2.097 119 K HA -0.083 4.237 4.320 0.000 0.000 0.206 119 K C 1.821 178.460 176.600 0.065 0.000 1.049 119 K CA 1.181 57.503 56.287 0.058 0.000 0.933 119 K CB -0.337 32.178 32.500 0.025 0.000 0.717 119 K HN 0.107 nan 8.250 nan 0.000 0.442 120 A N 0.345 123.207 122.820 0.071 0.000 1.930 120 A HA -0.094 4.226 4.320 0.000 0.000 0.217 120 A C 2.056 179.698 177.584 0.096 0.000 1.175 120 A CA 1.186 53.266 52.037 0.071 0.000 0.627 120 A CB -0.513 18.523 19.000 0.059 0.000 0.815 120 A HN 0.254 nan 8.150 nan 0.000 0.443 121 L N 0.112 121.395 121.223 0.100 0.000 2.056 121 L HA -0.091 4.249 4.340 0.000 0.000 0.207 121 L C 2.260 179.242 176.870 0.186 0.000 1.078 121 L CA 2.625 57.507 54.840 0.070 0.000 0.749 121 L CB -0.562 41.423 42.059 -0.123 0.000 0.901 121 L HN 0.444 nan 8.230 nan 0.000 0.433 122 K N -0.639 119.958 120.400 0.329 0.000 2.032 122 K HA -0.248 4.073 4.320 0.000 0.000 0.209 122 K C 2.461 179.057 176.600 -0.006 0.000 1.048 122 K CA 1.472 57.828 56.287 0.116 0.000 0.927 122 K CB -0.308 32.060 32.500 -0.220 0.000 0.712 122 K HN 0.251 nan 8.250 nan 0.000 0.441 123 R N 0.673 121.192 120.500 0.031 0.000 2.092 123 R HA -0.065 4.276 4.340 0.000 0.000 0.231 123 R C 1.964 178.304 176.300 0.067 0.000 1.119 123 R CA 1.486 57.613 56.100 0.044 0.000 0.970 123 R CB -0.436 29.887 30.300 0.039 0.000 0.864 123 R HN 0.311 nan 8.270 nan 0.000 0.440 124 A N 0.422 123.289 122.820 0.078 0.000 1.930 124 A HA -0.062 4.258 4.320 0.000 0.000 0.217 124 A C 2.373 179.937 177.584 -0.034 0.000 1.175 124 A CA 1.428 53.471 52.037 0.010 0.000 0.627 124 A CB -0.438 18.640 19.000 0.130 0.000 0.815 124 A HN 0.188 nan 8.150 nan 0.000 0.443 125 V N -0.278 119.710 119.914 0.123 0.000 2.427 125 V HA -0.189 3.931 4.120 0.000 0.000 0.248 125 V C 2.979 179.302 176.094 0.383 0.000 1.051 125 V CA 1.799 64.257 62.300 0.263 0.000 1.048 125 V CB -1.063 31.052 31.823 0.487 0.000 0.666 125 V HN 0.600 nan 8.190 nan 0.000 0.456 126 A N -0.087 122.936 122.820 0.338 0.000 1.897 126 A HA -0.127 4.193 4.320 0.000 0.000 0.215 126 A C 2.347 180.036 177.584 0.174 0.000 1.181 126 A CA 1.538 53.754 52.037 0.298 0.000 0.620 126 A CB -0.306 18.866 19.000 0.286 0.000 0.821 126 A HN 0.481 nan 8.150 nan 0.000 0.443 127 R N -1.549 119.008 120.500 0.094 0.000 2.265 127 R HA 0.210 4.550 4.340 0.000 0.000 0.194 127 R C 1.448 177.728 176.300 -0.033 0.000 0.931 127 R CA 0.653 56.775 56.100 0.037 0.000 1.032 127 R CB 0.352 30.665 30.300 0.022 0.000 0.980 127 R HN 0.372 nan 8.270 nan 0.000 0.497 128 V N -1.102 118.730 119.914 -0.136 0.000 2.690 128 V HA 0.403 4.523 4.120 0.000 0.000 0.240 128 V C 0.945 176.833 176.094 -0.344 0.000 1.078 128 V CA 1.046 63.161 62.300 -0.308 0.000 1.102 128 V CB 0.776 32.154 31.823 -0.742 0.000 0.800 128 V HN 0.523 nan 8.190 nan 0.000 0.479 129 G N -0.359 108.191 108.800 -0.417 0.000 2.325 129 G HA2 0.101 4.061 3.960 0.000 0.000 0.285 129 G HA3 0.101 4.061 3.960 0.000 0.000 0.285 129 G C -3.293 171.267 174.900 -0.566 0.000 1.303 129 G CA -0.814 43.765 45.100 -0.868 0.000 0.970 129 G HN 0.082 nan 8.290 nan 0.000 0.490 130 P HA 0.363 nan 4.420 nan 0.000 0.264 130 P C -0.203 177.073 177.300 -0.040 0.000 1.183 130 P CA -0.040 62.983 63.100 -0.129 0.000 0.763 130 P CB 0.922 32.595 31.700 -0.046 0.000 0.807 131 V N 3.311 123.252 119.914 0.044 0.000 2.555 131 V HA 0.251 4.371 4.120 0.000 0.000 0.302 131 V C 0.272 176.435 176.094 0.115 0.000 1.038 131 V CA -0.502 61.862 62.300 0.107 0.000 0.887 131 V CB 1.944 33.826 31.823 0.098 0.000 0.991 131 V HN 0.414 nan 8.190 nan 0.000 0.434 132 S N 3.354 119.169 115.700 0.191 0.000 2.528 132 S HA 0.540 5.010 4.470 0.000 0.000 0.277 132 S C -0.152 174.492 174.600 0.074 0.000 1.297 132 S CA -0.400 57.890 58.200 0.151 0.000 1.052 132 S CB 1.014 64.364 63.200 0.250 0.000 0.917 132 S HN 0.912 nan 8.310 nan 0.000 0.492 133 V N 0.121 120.034 119.914 -0.003 0.000 3.007 133 V HA 1.001 5.121 4.120 0.000 0.000 0.311 133 V C -0.514 175.538 176.094 -0.070 0.000 1.120 133 V CA -1.293 60.975 62.300 -0.054 0.000 0.980 133 V CB 1.567 33.307 31.823 -0.138 0.000 1.033 133 V HN 0.874 nan 8.190 nan 0.000 0.429 134 A N 4.596 127.383 122.820 -0.054 0.000 2.330 134 A HA 0.978 5.298 4.320 0.000 0.000 0.327 134 A C -0.349 177.195 177.584 -0.066 0.000 1.155 134 A CA -0.547 51.465 52.037 -0.041 0.000 0.803 134 A CB 0.904 19.918 19.000 0.023 0.000 1.208 134 A HN 1.840 nan 8.150 nan 0.000 0.477 135 I N -1.622 118.893 120.570 -0.092 0.000 3.457 135 I HA 0.689 4.859 4.170 0.000 0.000 0.307 135 I C -1.234 174.834 176.117 -0.081 0.000 1.138 135 I CA -1.005 60.236 61.300 -0.098 0.000 0.974 135 I CB 2.151 40.049 38.000 -0.170 0.000 1.324 135 I HN 0.431 nan 8.210 nan 0.000 0.485 136 D N 1.694 122.041 120.400 -0.087 0.000 2.427 136 D HA 0.589 5.229 4.640 0.000 0.000 0.226 136 D C 0.025 176.216 176.300 -0.182 0.000 1.076 136 D CA -0.398 53.562 54.000 -0.067 0.000 0.849 136 D CB 1.676 42.470 40.800 -0.010 0.000 1.052 136 D HN 0.733 nan 8.370 nan 0.000 0.515 137 A N 2.839 125.527 122.820 -0.220 0.000 2.535 137 A HA 0.132 4.452 4.320 0.000 0.000 0.273 137 A C 1.713 179.276 177.584 -0.034 0.000 1.267 137 A CA 0.285 52.061 52.037 -0.434 0.000 0.940 137 A CB -0.185 18.517 19.000 -0.498 0.000 1.101 137 A HN 0.498 nan 8.150 nan 0.000 0.521 138 S N -0.014 115.700 115.700 0.024 0.000 2.402 138 S HA 0.055 4.525 4.470 0.000 0.000 0.229 138 S C 0.810 175.500 174.600 0.150 0.000 1.021 138 S CA 0.133 58.383 58.200 0.083 0.000 0.974 138 S CB -0.732 62.502 63.200 0.056 0.000 0.800 138 S HN 0.452 nan 8.310 nan 0.000 0.484 139 L N 2.956 124.291 121.223 0.186 0.000 2.540 139 L HA 0.047 4.387 4.340 0.000 0.000 0.276 139 L C 2.004 179.080 176.870 0.344 0.000 1.212 139 L CA 0.157 55.150 54.840 0.255 0.000 0.893 139 L CB 0.239 42.483 42.059 0.309 0.000 1.138 139 L HN 0.412 nan 8.230 nan 0.000 0.491 140 T N -2.478 112.261 114.554 0.309 0.000 2.833 140 T HA -0.183 4.167 4.350 0.000 0.000 0.269 140 T C 1.869 176.866 174.700 0.496 0.000 1.054 140 T CA 1.156 63.490 62.100 0.391 0.000 1.135 140 T CB -0.252 68.804 68.868 0.313 0.000 0.869 140 T HN 0.777 nan 8.240 nan 0.000 0.466 141 S N 0.949 116.909 115.700 0.434 0.000 2.419 141 S HA -0.075 4.395 4.470 0.000 0.000 0.233 141 S C 1.727 176.635 174.600 0.513 0.000 1.016 141 S CA 0.517 59.003 58.200 0.477 0.000 0.974 141 S CB -0.944 62.542 63.200 0.477 0.000 0.786 141 S HN 0.520 nan 8.310 nan 0.000 0.492 142 F N 2.038 122.160 119.950 0.285 0.000 2.187 142 F HA 0.121 4.648 4.527 0.000 0.000 0.295 142 F C 2.584 178.609 175.800 0.374 0.000 1.091 142 F CA 1.346 59.321 58.000 -0.041 0.000 1.308 142 F CB -0.428 38.549 39.000 -0.039 0.000 1.030 142 F HN 0.173 nan 8.300 nan 0.000 0.487 143 Q N -0.766 119.402 119.800 0.613 0.000 2.124 143 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 143 Q C 1.305 177.452 176.000 0.245 0.000 0.977 143 Q CA 1.738 57.889 55.803 0.580 0.000 0.850 143 Q CB -0.262 28.636 28.738 0.267 0.000 0.901 143 Q HN 0.455 nan 8.270 nan 0.000 0.429 144 F N -0.941 119.149 119.950 0.233 0.000 2.645 144 F HA 0.133 4.660 4.527 0.000 0.000 0.300 144 F C 0.263 176.026 175.800 -0.062 0.000 1.115 144 F CA -0.830 57.208 58.000 0.064 0.000 1.355 144 F CB -0.075 38.966 39.000 0.069 0.000 1.026 144 F HN 0.040 nan 8.300 nan 0.000 0.536 145 Y N 1.174 121.392 120.300 -0.135 0.000 2.550 145 Y HA 0.160 4.710 4.550 0.000 0.000 0.343 145 Y C 1.329 176.990 175.900 -0.398 0.000 1.245 145 Y CA 0.303 58.248 58.100 -0.259 0.000 1.462 145 Y CB 0.911 39.072 38.460 -0.497 0.000 1.340 145 Y HN 0.107 nan 8.280 nan 0.000 0.604 146 S N 1.832 116.788 115.700 -1.241 0.000 2.612 146 S HA 0.254 4.724 4.470 0.000 0.000 0.278 146 S C -0.635 173.378 174.600 -0.979 0.000 1.082 146 S CA 0.010 57.658 58.200 -0.919 0.000 1.185 146 S CB 0.087 63.024 63.200 -0.438 0.000 1.077 146 S HN 0.780 nan 8.310 nan 0.000 0.585 147 K N -0.392 119.282 120.400 -1.210 0.000 2.685 147 K HA 0.603 4.923 4.320 0.000 0.000 0.290 147 K C 0.148 176.652 176.600 -0.161 0.000 1.018 147 K CA -0.503 55.471 56.287 -0.523 0.000 0.860 147 K CB 0.577 32.925 32.500 -0.253 0.000 1.498 147 K HN 0.996 nan 8.250 nan 0.000 0.390 148 G N -0.233 108.611 108.800 0.074 0.000 2.615 148 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 148 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 148 G C -1.272 173.809 174.900 0.302 0.000 1.339 148 G CA -0.459 44.741 45.100 0.167 0.000 0.884 148 G HN 0.859 nan 8.290 nan 0.000 0.559 149 V N 1.174 121.247 119.914 0.266 0.000 2.311 149 V HA 0.458 4.578 4.120 0.000 0.000 0.275 149 V C 0.245 176.541 176.094 0.337 0.000 1.022 149 V CA -0.456 62.005 62.300 0.267 0.000 0.830 149 V CB 0.849 32.803 31.823 0.218 0.000 1.012 149 V HN 0.840 nan 8.190 nan 0.000 0.452 150 Y N 6.032 126.451 120.300 0.197 0.000 2.597 150 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 150 Y C -0.657 175.436 175.900 0.323 0.000 1.216 150 Y CA -0.138 58.091 58.100 0.216 0.000 1.463 150 Y CB 0.336 38.794 38.460 -0.003 0.000 1.303 150 Y HN 0.637 nan 8.280 nan 0.000 0.576 151 Y N 5.561 125.481 120.300 -0.633 0.000 2.273 151 Y HA 0.255 4.805 4.550 0.000 0.000 0.316 151 Y C -2.248 173.378 175.900 -0.458 0.000 1.294 151 Y CA -1.275 56.540 58.100 -0.476 0.000 1.198 151 Y CB 0.821 39.206 38.460 -0.125 0.000 1.299 151 Y HN 0.721 nan 8.280 nan 0.000 0.413 152 D N 5.373 125.141 120.400 -1.054 0.000 2.602 152 D HA 0.224 4.864 4.640 0.000 0.000 0.245 152 D C 0.070 175.990 176.300 -0.633 0.000 1.325 152 D CA -0.294 53.307 54.000 -0.665 0.000 0.952 152 D CB 1.601 42.222 40.800 -0.299 0.000 1.317 152 D HN 0.868 nan 8.370 nan 0.000 0.577 153 E N 0.905 120.758 120.200 -0.578 0.000 2.333 153 E HA -0.129 4.221 4.350 0.000 0.000 0.200 153 E C 1.306 177.820 176.600 -0.143 0.000 1.010 153 E CA 0.874 57.087 56.400 -0.312 0.000 0.841 153 E CB 0.232 29.857 29.700 -0.125 0.000 0.757 153 E HN 0.254 nan 8.360 nan 0.000 0.508 154 S N 0.151 115.784 115.700 -0.110 0.000 2.489 154 S HA -0.042 4.428 4.470 0.000 0.000 0.228 154 S C 0.902 175.496 174.600 -0.010 0.000 0.995 154 S CA -0.125 58.056 58.200 -0.031 0.000 0.934 154 S CB -0.019 63.184 63.200 0.004 0.000 0.771 154 S HN 0.352 nan 8.310 nan 0.000 0.522 155 c N 4.173 122.756 118.600 -0.029 0.000 2.519 155 c HA 0.056 4.626 4.570 0.000 0.000 0.402 155 c C 0.745 174.843 174.090 0.014 0.000 1.475 155 c CA -0.616 55.723 56.329 0.016 0.000 1.504 155 c CB -1.586 40.937 42.510 0.021 0.000 2.454 155 c HN 0.375 nan 8.230 nan 0.000 0.615 156 N N 2.444 121.158 118.700 0.024 0.000 2.406 156 N HA 0.058 4.798 4.740 0.000 0.000 0.251 156 N C 1.086 176.610 175.510 0.024 0.000 1.069 156 N CA 0.260 53.323 53.050 0.022 0.000 0.947 156 N CB 1.177 39.678 38.487 0.023 0.000 1.111 156 N HN 0.795 nan 8.380 nan 0.000 0.497 157 S N 1.901 117.617 115.700 0.027 0.000 2.555 157 S HA -0.031 4.439 4.470 0.000 0.000 0.230 157 S C 0.391 175.003 174.600 0.021 0.000 0.978 157 S CA 0.558 58.774 58.200 0.027 0.000 0.934 157 S CB 0.162 63.383 63.200 0.036 0.000 0.766 157 S HN 0.452 nan 8.310 nan 0.000 0.533 158 D N 1.423 121.835 120.400 0.020 0.000 2.369 158 D HA 0.134 4.774 4.640 0.000 0.000 0.211 158 D C 0.113 176.425 176.300 0.020 0.000 1.077 158 D CA 0.097 54.108 54.000 0.018 0.000 0.842 158 D CB -0.229 40.581 40.800 0.016 0.000 0.947 158 D HN 0.552 nan 8.370 nan 0.000 0.509 159 N N 1.147 119.859 118.700 0.021 0.000 2.990 159 N HA 0.156 4.897 4.740 0.000 0.000 0.288 159 N C -0.738 174.786 175.510 0.024 0.000 1.624 159 N CA -0.197 52.867 53.050 0.023 0.000 0.961 159 N CB 0.387 38.887 38.487 0.022 0.000 1.259 159 N HN -0.050 nan 8.380 nan 0.000 0.489 160 L N 2.395 123.637 121.223 0.031 0.000 2.360 160 L HA 0.172 4.512 4.340 0.000 0.000 0.276 160 L C 0.919 177.819 176.870 0.051 0.000 1.121 160 L CA -0.140 54.721 54.840 0.036 0.000 0.845 160 L CB 0.588 42.676 42.059 0.049 0.000 1.143 160 L HN 0.572 nan 8.230 nan 0.000 0.452 161 N N -0.701 118.028 118.700 0.049 0.000 2.104 161 N HA 0.026 4.766 4.740 0.000 0.000 0.227 161 N C -0.052 175.524 175.510 0.110 0.000 1.321 161 N CA -0.320 52.765 53.050 0.058 0.000 0.877 161 N CB 0.303 38.810 38.487 0.033 0.000 1.117 161 N HN 0.493 nan 8.380 nan 0.000 0.486 162 H N 0.669 119.719 119.070 -0.034 0.000 2.538 162 H HA 0.798 5.354 4.556 0.000 0.000 0.353 162 H C -1.475 173.821 175.328 -0.053 0.000 1.109 162 H CA -1.370 54.649 56.048 -0.048 0.000 1.192 162 H CB 1.762 31.437 29.762 -0.145 0.000 1.555 162 H HN 0.261 nan 8.280 nan 0.000 0.518 163 A N 5.350 128.240 122.820 0.116 0.000 2.267 163 A HA 0.613 4.933 4.320 0.000 0.000 0.315 163 A C -0.293 177.107 177.584 -0.306 0.000 1.297 163 A CA -0.058 51.940 52.037 -0.065 0.000 0.865 163 A CB -0.268 18.807 19.000 0.126 0.000 1.165 163 A HN 0.584 nan 8.150 nan 0.000 0.513 164 V N 0.711 120.401 119.914 -0.373 0.000 3.344 164 V HA 0.905 5.025 4.120 0.000 0.000 0.301 164 V C -0.690 175.315 176.094 -0.149 0.000 1.286 164 V CA -0.939 61.147 62.300 -0.356 0.000 1.028 164 V CB 1.236 32.769 31.823 -0.483 0.000 1.223 164 V HN 0.829 nan 8.190 nan 0.000 0.478 165 L N 0.696 121.857 121.223 -0.103 0.000 2.408 165 L HA 0.898 5.238 4.340 0.000 0.000 0.268 165 L C -0.153 176.746 176.870 0.049 0.000 0.986 165 L CA -0.383 54.453 54.840 -0.006 0.000 0.820 165 L CB 1.564 43.638 42.059 0.025 0.000 1.303 165 L HN 1.115 nan 8.230 nan 0.000 0.411 166 A N 4.279 127.140 122.820 0.069 0.000 2.294 166 A HA 0.554 4.874 4.320 0.000 0.000 0.316 166 A C 0.356 178.075 177.584 0.225 0.000 1.359 166 A CA -0.377 51.745 52.037 0.142 0.000 0.956 166 A CB 0.629 19.653 19.000 0.039 0.000 1.155 166 A HN 0.646 nan 8.150 nan 0.000 0.544 167 V N 2.312 122.403 119.914 0.295 0.000 3.590 167 V HA 0.392 4.512 4.120 0.000 0.000 0.265 167 V C 1.298 177.618 176.094 0.377 0.000 1.239 167 V CA 1.353 63.851 62.300 0.330 0.000 1.117 167 V CB -0.373 31.651 31.823 0.336 0.000 0.818 167 V HN 1.180 nan 8.190 nan 0.000 0.451 168 G N -0.630 108.399 108.800 0.381 0.000 2.341 168 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 168 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 168 G C -1.881 173.287 174.900 0.447 0.000 1.274 168 G CA -0.036 45.238 45.100 0.291 0.000 0.853 168 G HN 0.264 nan 8.290 nan 0.000 0.493 169 Y N -2.357 118.026 120.300 0.138 0.000 2.641 169 Y HA 0.855 5.405 4.550 0.000 0.000 0.333 169 Y C 0.203 175.989 175.900 -0.190 0.000 1.174 169 Y CA -0.430 57.649 58.100 -0.035 0.000 1.057 169 Y CB 1.239 39.500 38.460 -0.331 0.000 1.322 169 Y HN 1.889 nan 8.280 nan 0.000 0.457 170 G N 0.980 109.541 108.800 -0.399 0.000 2.393 170 G HA2 0.518 4.478 3.960 0.000 0.000 0.264 170 G HA3 0.518 4.478 3.960 0.000 0.000 0.264 170 G C -2.261 172.186 174.900 -0.755 0.000 1.221 170 G CA -0.709 44.102 45.100 -0.481 0.000 0.912 170 G HN 0.791 nan 8.290 nan 0.000 0.483 171 I N 0.686 120.991 120.570 -0.441 0.000 2.656 171 I HA 0.372 4.542 4.170 0.000 0.000 0.292 171 I C 0.662 176.777 176.117 -0.005 0.000 1.144 171 I CA -0.515 60.636 61.300 -0.247 0.000 1.038 171 I CB 2.582 40.494 38.000 -0.146 0.000 1.244 171 I HN 0.746 nan 8.210 nan 0.000 0.420 172 Q N 3.602 123.468 119.800 0.109 0.000 2.377 172 Q HA 0.239 4.579 4.340 0.000 0.000 0.193 172 Q C 0.085 176.119 176.000 0.057 0.000 0.986 172 Q CA 0.446 56.328 55.803 0.131 0.000 0.851 172 Q CB 0.727 29.573 28.738 0.180 0.000 0.986 172 Q HN 0.332 nan 8.270 nan 0.000 0.559 173 K N 0.154 120.585 120.400 0.051 0.000 2.961 173 K HA 0.267 4.587 4.320 0.000 0.000 0.187 173 K C -0.368 176.238 176.600 0.011 0.000 1.110 173 K CA 0.314 56.616 56.287 0.025 0.000 0.968 173 K CB 0.915 33.433 32.500 0.029 0.000 1.287 173 K HN 0.592 nan 8.250 nan 0.000 0.578 174 G N 1.342 110.140 108.800 -0.004 0.000 2.148 174 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 174 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 174 G C -0.143 174.741 174.900 -0.028 0.000 0.981 174 G CA -0.056 45.032 45.100 -0.020 0.000 0.670 174 G HN 0.522 nan 8.290 nan 0.000 0.528 175 N N 0.437 119.130 118.700 -0.011 0.000 2.443 175 N HA 0.355 5.096 4.740 0.000 0.000 0.269 175 N C -0.054 175.437 175.510 -0.032 0.000 0.985 175 N CA -0.759 52.283 53.050 -0.013 0.000 0.921 175 N CB 1.083 39.589 38.487 0.031 0.000 1.195 175 N HN 0.181 nan 8.380 nan 0.000 0.492 176 K N 2.439 122.777 120.400 -0.103 0.000 2.258 176 K HA 0.174 4.494 4.320 0.000 0.000 0.264 176 K C -0.088 176.420 176.600 -0.154 0.000 1.007 176 K CA -0.032 56.124 56.287 -0.218 0.000 0.941 176 K CB 0.496 32.857 32.500 -0.231 0.000 0.966 176 K HN 0.666 nan 8.250 nan 0.000 0.480 177 H N -1.095 117.891 119.070 -0.139 0.000 2.918 177 H HA 0.312 4.869 4.556 0.000 0.000 0.303 177 H C -1.529 173.711 175.328 -0.147 0.000 1.380 177 H CA -1.172 54.832 56.048 -0.072 0.000 1.134 177 H CB 0.746 30.543 29.762 0.057 0.000 1.842 177 H HN 0.580 nan 8.280 nan 0.000 0.533 178 W N 1.123 122.674 121.300 0.419 0.000 2.532 178 W HA 0.519 5.179 4.660 0.000 0.000 0.321 178 W C -0.291 176.414 176.519 0.309 0.000 1.037 178 W CA -0.876 56.675 57.345 0.343 0.000 1.220 178 W CB 1.672 31.266 29.460 0.224 0.000 1.361 178 W HN 0.309 nan 8.180 nan 0.000 0.468 179 I N 5.975 126.869 120.570 0.541 0.000 2.347 179 I HA 0.093 4.263 4.170 0.000 0.000 0.294 179 I C -0.174 176.156 176.117 0.355 0.000 1.090 179 I CA -0.220 61.274 61.300 0.323 0.000 1.314 179 I CB -0.111 38.020 38.000 0.218 0.000 1.423 179 I HN 0.140 nan 8.210 nan 0.000 0.503 180 I N 7.126 127.889 120.570 0.322 0.000 2.339 180 I HA 0.244 4.414 4.170 0.000 0.000 0.290 180 I C 0.272 176.540 176.117 0.251 0.000 0.994 180 I CA -0.563 60.886 61.300 0.248 0.000 1.191 180 I CB 1.465 39.565 38.000 0.166 0.000 1.343 180 I HN 0.563 nan 8.210 nan 0.000 0.458 181 K N 5.737 126.207 120.400 0.117 0.000 2.227 181 K HA 0.237 4.557 4.320 0.000 0.000 0.280 181 K C -0.328 176.104 176.600 -0.279 0.000 1.041 181 K CA -0.390 55.760 56.287 -0.229 0.000 0.905 181 K CB 0.971 33.398 32.500 -0.121 0.000 1.068 181 K HN 0.506 nan 8.250 nan 0.000 0.470 182 N N 0.738 119.208 118.700 -0.382 0.000 2.502 182 N HA 0.197 4.937 4.740 0.000 0.000 0.280 182 N C -0.667 174.588 175.510 -0.425 0.000 1.223 182 N CA -0.461 52.307 53.050 -0.470 0.000 0.966 182 N CB 1.623 39.723 38.487 -0.645 0.000 1.203 182 N HN 0.575 nan 8.380 nan 0.000 0.565 183 S N -0.269 115.139 115.700 -0.486 0.000 2.661 183 S HA 0.272 4.742 4.470 0.000 0.000 0.245 183 S C -0.469 174.026 174.600 -0.174 0.000 1.117 183 S CA -0.663 57.295 58.200 -0.404 0.000 1.091 183 S CB -0.485 62.406 63.200 -0.514 0.000 0.887 183 S HN 0.524 nan 8.310 nan 0.000 0.491 184 W N 2.214 123.318 121.300 -0.327 0.000 2.862 184 W HA 0.622 5.282 4.660 0.000 0.000 0.426 184 W C 1.058 177.501 176.519 -0.127 0.000 0.950 184 W CA -0.599 56.574 57.345 -0.286 0.000 2.150 184 W CB -0.435 28.744 29.460 -0.469 0.000 1.161 184 W HN 0.719 nan 8.180 nan 0.000 0.696 185 G N 1.428 110.264 108.800 0.061 0.000 2.733 185 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 185 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 185 G C 0.382 175.353 174.900 0.119 0.000 1.373 185 G CA -0.266 44.871 45.100 0.061 0.000 0.838 185 G HN 0.154 nan 8.290 nan 0.000 0.588 186 E N -0.053 120.198 120.200 0.084 0.000 2.511 186 E HA 0.026 4.377 4.350 0.000 0.000 0.196 186 E C 1.440 178.107 176.600 0.112 0.000 1.066 186 E CA 1.048 57.509 56.400 0.101 0.000 0.871 186 E CB -0.227 29.521 29.700 0.081 0.000 0.863 186 E HN 0.638 nan 8.360 nan 0.000 0.520 187 N N -0.643 118.132 118.700 0.125 0.000 2.353 187 N HA 0.043 4.783 4.740 0.000 0.000 0.185 187 N C -0.436 175.147 175.510 0.123 0.000 1.098 187 N CA -0.297 52.811 53.050 0.096 0.000 0.872 187 N CB 0.185 38.718 38.487 0.077 0.000 0.970 187 N HN 0.207 nan 8.380 nan 0.000 0.467 188 W N 1.542 122.863 121.300 0.035 0.000 2.375 188 W HA 0.439 5.099 4.660 0.000 0.000 0.336 188 W C 1.169 177.716 176.519 0.047 0.000 1.160 188 W CA 0.482 57.860 57.345 0.055 0.000 1.266 188 W CB 0.450 30.006 29.460 0.160 0.000 1.195 188 W HN 0.145 nan 8.180 nan 0.000 0.599 189 G N 3.266 111.206 108.800 -1.434 0.000 2.672 189 G HA2 -0.429 3.532 3.960 0.000 0.000 0.324 189 G HA3 -0.429 3.532 3.960 0.000 0.000 0.324 189 G C -0.035 174.622 174.900 -0.405 0.000 1.286 189 G CA 0.939 45.331 45.100 -1.180 0.000 1.004 189 G HN 0.866 nan 8.290 nan 0.000 0.548 190 N N 1.112 119.746 118.700 -0.109 0.000 3.091 190 N HA 0.390 5.130 4.740 0.000 0.000 0.255 190 N C 0.305 175.891 175.510 0.126 0.000 1.204 190 N CA 0.457 53.505 53.050 -0.003 0.000 0.990 190 N CB -0.172 38.344 38.487 0.049 0.000 1.260 190 N HN 0.763 nan 8.380 nan 0.000 0.502 191 K N 1.311 121.766 120.400 0.091 0.000 3.230 191 K HA -0.201 4.119 4.320 0.000 0.000 0.285 191 K C 0.585 177.314 176.600 0.215 0.000 1.196 191 K CA 0.940 57.315 56.287 0.147 0.000 0.838 191 K CB -1.385 31.205 32.500 0.151 0.000 1.262 191 K HN 0.774 nan 8.250 nan 0.000 0.492 192 G N -2.340 106.580 108.800 0.200 0.000 2.201 192 G HA2 -0.277 3.683 3.960 0.000 0.000 0.212 192 G HA3 -0.277 3.683 3.960 0.000 0.000 0.212 192 G C -0.238 174.651 174.900 -0.020 0.000 0.994 192 G CA 0.189 45.351 45.100 0.105 0.000 0.644 192 G HN 0.231 nan 8.290 nan 0.000 0.508 193 Y N -0.548 119.867 120.300 0.192 0.000 2.675 193 Y HA 0.858 5.408 4.550 0.000 0.000 0.328 193 Y C 0.382 176.375 175.900 0.154 0.000 1.092 193 Y CA -0.840 57.361 58.100 0.168 0.000 1.190 193 Y CB 1.805 40.321 38.460 0.094 0.000 1.350 193 Y HN 0.313 nan 8.280 nan 0.000 0.525 194 I N 1.028 121.760 120.570 0.269 0.000 2.731 194 I HA 0.276 4.446 4.170 0.000 0.000 0.289 194 I C -2.210 173.882 176.117 -0.042 0.000 1.399 194 I CA -0.744 60.504 61.300 -0.086 0.000 1.048 194 I CB 1.094 38.827 38.000 -0.446 0.000 1.345 194 I HN 0.346 nan 8.210 nan 0.000 0.425 195 L N 7.726 128.900 121.223 -0.083 0.000 2.281 195 L HA 0.485 4.825 4.340 0.000 0.000 0.285 195 L C -0.234 176.695 176.870 0.098 0.000 1.074 195 L CA 0.400 55.221 54.840 -0.030 0.000 0.817 195 L CB 1.037 42.979 42.059 -0.194 0.000 1.168 195 L HN 0.550 nan 8.230 nan 0.000 0.434 196 M N 2.911 122.675 119.600 0.273 0.000 2.336 196 M HA 0.527 5.007 4.480 0.000 0.000 0.342 196 M C 0.380 176.937 176.300 0.427 0.000 1.128 196 M CA -0.761 54.772 55.300 0.389 0.000 1.016 196 M CB 1.650 34.507 32.600 0.429 0.000 1.665 196 M HN 0.655 nan 8.290 nan 0.000 0.445 197 A N 3.424 126.463 122.820 0.365 0.000 2.573 197 A HA 0.053 4.373 4.320 0.000 0.000 0.250 197 A C 0.035 177.781 177.584 0.270 0.000 1.049 197 A CA 0.588 52.777 52.037 0.254 0.000 0.767 197 A CB -0.105 19.017 19.000 0.204 0.000 0.965 197 A HN 0.903 nan 8.150 nan 0.000 0.514 198 R N 2.534 123.076 120.500 0.069 0.000 2.532 198 R HA 0.392 4.732 4.340 0.000 0.000 0.295 198 R C 0.210 176.483 176.300 -0.045 0.000 0.968 198 R CA -0.154 55.906 56.100 -0.068 0.000 0.916 198 R CB 0.283 30.150 30.300 -0.722 0.000 1.124 198 R HN 0.952 nan 8.270 nan 0.000 0.463 199 N N 2.176 120.909 118.700 0.056 0.000 2.754 199 N HA -0.171 4.569 4.740 0.000 0.000 0.248 199 N C -1.113 174.400 175.510 0.006 0.000 1.093 199 N CA 0.655 53.718 53.050 0.020 0.000 0.699 199 N CB -0.321 38.132 38.487 -0.057 0.000 1.016 199 N HN 0.570 nan 8.380 nan 0.000 0.552 200 K N 0.659 121.084 120.400 0.042 0.000 3.122 200 K HA 0.209 4.529 4.320 0.000 0.000 0.193 200 K C -0.269 176.394 176.600 0.105 0.000 1.141 200 K CA -0.311 55.978 56.287 0.002 0.000 0.975 200 K CB -0.050 32.361 32.500 -0.148 0.000 1.173 200 K HN 0.266 nan 8.250 nan 0.000 0.546 201 N N 2.044 120.798 118.700 0.090 0.000 2.758 201 N HA -0.228 4.512 4.740 0.000 0.000 0.248 201 N C -0.838 174.744 175.510 0.120 0.000 1.076 201 N CA 0.310 53.419 53.050 0.098 0.000 0.696 201 N CB -0.885 37.661 38.487 0.098 0.000 0.979 201 N HN 0.579 nan 8.380 nan 0.000 0.550 202 N N -0.826 117.956 118.700 0.137 0.000 2.667 202 N HA -0.230 4.510 4.740 0.000 0.000 0.263 202 N C -0.087 175.510 175.510 0.144 0.000 1.038 202 N CA 0.969 54.103 53.050 0.141 0.000 0.749 202 N CB -0.740 37.802 38.487 0.093 0.000 0.892 202 N HN 0.587 nan 8.380 nan 0.000 0.546 203 A N 1.081 124.024 122.820 0.204 0.000 2.540 203 A HA 0.362 4.682 4.320 0.000 0.000 0.239 203 A C 1.788 179.463 177.584 0.152 0.000 1.061 203 A CA 0.423 52.586 52.037 0.209 0.000 0.758 203 A CB -0.090 19.116 19.000 0.344 0.000 0.991 203 A HN 1.382 nan 8.150 nan 0.000 0.502 204 c N 0.538 119.197 118.600 0.100 0.000 4.320 204 c HA -0.171 4.399 4.570 0.000 0.000 0.281 204 c C 1.647 175.760 174.090 0.039 0.000 1.432 204 c CA 0.880 57.251 56.329 0.069 0.000 1.884 204 c CB -2.322 40.247 42.510 0.099 0.000 1.378 204 c HN 2.836 nan 8.230 nan 0.000 0.771 205 G N -0.063 108.766 108.800 0.049 0.000 2.323 205 G HA2 -0.333 3.627 3.960 0.000 0.000 0.292 205 G HA3 -0.333 3.627 3.960 0.000 0.000 0.292 205 G C 0.538 175.435 174.900 -0.005 0.000 1.040 205 G CA 0.446 45.562 45.100 0.026 0.000 0.942 205 G HN 1.080 nan 8.290 nan 0.000 0.506 206 I N -1.009 119.556 120.570 -0.009 0.000 2.657 206 I HA 0.042 4.212 4.170 0.000 0.000 0.261 206 I C 2.167 178.195 176.117 -0.150 0.000 1.212 206 I CA 1.850 63.093 61.300 -0.095 0.000 1.453 206 I CB 0.028 37.943 38.000 -0.142 0.000 1.092 206 I HN 0.460 nan 8.210 nan 0.000 0.452 207 A N -0.530 122.241 122.820 -0.082 0.000 2.538 207 A HA 0.192 4.512 4.320 0.000 0.000 0.269 207 A C 1.233 178.796 177.584 -0.036 0.000 1.231 207 A CA -0.285 51.705 52.037 -0.078 0.000 0.948 207 A CB -0.235 18.741 19.000 -0.041 0.000 1.110 207 A HN 0.317 nan 8.150 nan 0.000 0.529 208 N N -0.411 118.272 118.700 -0.027 0.000 2.446 208 N HA 0.066 4.806 4.740 0.000 0.000 0.179 208 N C -0.075 175.418 175.510 -0.027 0.000 1.054 208 N CA 0.792 53.831 53.050 -0.019 0.000 0.905 208 N CB 0.425 38.906 38.487 -0.009 0.000 0.973 208 N HN 0.388 nan 8.380 nan 0.000 0.448 209 L N -0.136 121.069 121.223 -0.029 0.000 2.559 209 L HA 0.469 4.809 4.340 0.000 0.000 0.276 209 L C -1.073 175.792 176.870 -0.008 0.000 1.457 209 L CA -0.286 54.536 54.840 -0.030 0.000 0.708 209 L CB 0.312 42.351 42.059 -0.034 0.000 0.987 209 L HN -0.139 nan 8.230 nan 0.000 0.518 210 A N 0.680 123.498 122.820 -0.002 0.000 2.306 210 A HA 0.984 5.304 4.320 0.000 0.000 0.330 210 A C -0.161 177.469 177.584 0.075 0.000 1.146 210 A CA 0.328 52.382 52.037 0.029 0.000 0.827 210 A CB 1.203 20.197 19.000 -0.010 0.000 1.178 210 A HN 0.725 nan 8.150 nan 0.000 0.490 211 S N -0.398 115.394 115.700 0.153 0.000 2.615 211 S HA 0.805 5.275 4.470 0.000 0.000 0.268 211 S C -0.892 173.869 174.600 0.269 0.000 1.146 211 S CA -0.622 57.664 58.200 0.143 0.000 0.818 211 S CB 0.695 64.030 63.200 0.226 0.000 1.111 211 S HN 1.806 nan 8.310 nan 0.000 0.465 212 F N -1.513 118.463 119.950 0.044 0.000 2.631 212 F HA 0.913 5.440 4.527 0.000 0.000 0.308 212 F C -3.176 172.287 175.800 -0.563 0.000 1.097 212 F CA -2.324 55.558 58.000 -0.197 0.000 0.952 212 F CB 1.279 40.218 39.000 -0.102 0.000 1.307 212 F HN 0.500 nan 8.300 nan 0.000 0.450 213 P HA 0.238 nan 4.420 nan 0.000 0.276 213 P C -1.598 175.645 177.300 -0.094 0.000 1.244 213 P CA -0.434 62.264 63.100 -0.670 0.000 0.801 213 P CB 1.568 32.876 31.700 -0.653 0.000 1.006 214 K N 2.091 122.450 120.400 -0.069 0.000 2.358 214 K HA 0.535 4.855 4.320 0.000 0.000 0.260 214 K C 0.065 176.670 176.600 0.008 0.000 0.956 214 K CA -0.480 55.821 56.287 0.022 0.000 0.834 214 K CB 1.731 34.231 32.500 0.000 0.000 1.102 214 K HN 0.498 nan 8.250 nan 0.000 0.431 215 M N 0.000 119.613 119.600 0.021 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.310 55.300 0.017 0.000 0.988 215 M CB 0.000 32.611 32.600 0.018 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411