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 3c9e_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 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.086 52.037 0.081 0.000 0.836 1 A CB 0.000 19.063 19.000 0.104 0.000 0.831 2 P HA 0.276 nan 4.420 nan 0.000 0.270 2 P C -0.047 177.329 177.300 0.127 0.000 1.227 2 P CA -0.200 62.933 63.100 0.054 0.000 0.788 2 P CB 0.538 32.223 31.700 -0.026 0.000 0.926 3 D N -1.106 119.326 120.400 0.055 0.000 2.312 3 D HA -0.013 4.627 4.640 0.001 0.000 0.211 3 D C 0.377 176.739 176.300 0.104 0.000 0.964 3 D CA 1.006 55.048 54.000 0.071 0.000 0.877 3 D CB 0.045 40.842 40.800 -0.004 0.000 0.924 3 D HN 0.434 nan 8.370 nan 0.000 0.515 4 S N -1.289 114.374 115.700 -0.062 0.000 2.552 4 S HA 0.528 4.998 4.470 0.001 0.000 0.272 4 S C -1.253 173.018 174.600 -0.549 0.000 1.150 4 S CA -0.921 57.065 58.200 -0.357 0.000 0.849 4 S CB 2.424 65.493 63.200 -0.219 0.000 1.113 4 S HN -0.107 nan 8.310 nan 0.000 0.458 5 V N 1.243 120.661 119.914 -0.828 0.000 2.891 5 V HA 0.711 4.831 4.120 0.001 0.000 0.304 5 V C -2.212 173.546 176.094 -0.560 0.000 1.171 5 V CA -0.334 61.554 62.300 -0.686 0.000 0.943 5 V CB 2.144 33.504 31.823 -0.772 0.000 1.037 5 V HN 1.132 nan 8.190 nan 0.000 0.427 6 D N 4.348 124.469 120.400 -0.466 0.000 2.358 6 D HA 0.306 4.947 4.640 0.001 0.000 0.253 6 D C 0.043 176.158 176.300 -0.309 0.000 1.288 6 D CA -0.223 53.609 54.000 -0.280 0.000 0.950 6 D CB 1.103 41.796 40.800 -0.178 0.000 1.197 6 D HN 0.517 nan 8.370 nan 0.000 0.550 7 Y N 1.918 122.131 120.300 -0.144 0.000 2.569 7 Y HA -0.050 4.501 4.550 0.001 0.000 0.293 7 Y C 2.220 178.073 175.900 -0.079 0.000 1.144 7 Y CA 0.877 58.854 58.100 -0.204 0.000 1.321 7 Y CB 0.059 38.405 38.460 -0.191 0.000 0.982 7 Y HN 0.294 nan 8.280 nan 0.000 0.558 8 R N 0.063 120.606 120.500 0.071 0.000 2.148 8 R HA -0.108 4.233 4.340 0.001 0.000 0.227 8 R C 1.724 178.039 176.300 0.024 0.000 1.103 8 R CA 1.084 57.222 56.100 0.063 0.000 0.983 8 R CB -0.148 30.138 30.300 -0.023 0.000 0.874 8 R HN 0.299 nan 8.270 nan 0.000 0.451 9 K N 0.410 120.786 120.400 -0.039 0.000 2.486 9 K HA -0.025 4.295 4.320 0.001 0.000 0.194 9 K C 1.055 177.642 176.600 -0.022 0.000 1.033 9 K CA 0.742 57.000 56.287 -0.048 0.000 1.004 9 K CB 0.308 32.749 32.500 -0.098 0.000 0.798 9 K HN 0.111 nan 8.250 nan 0.000 0.495 10 K N -0.441 119.960 120.400 0.001 0.000 2.374 10 K HA 0.115 4.436 4.320 0.001 0.000 0.202 10 K C 0.507 177.285 176.600 0.297 0.000 1.040 10 K CA 0.313 56.647 56.287 0.079 0.000 1.085 10 K CB 1.268 33.698 32.500 -0.117 0.000 0.873 10 K HN 0.182 nan 8.250 nan 0.000 0.539 11 G N 1.477 110.422 108.800 0.241 0.000 2.198 11 G HA2 -0.274 3.686 3.960 0.001 0.000 0.257 11 G HA3 -0.274 3.686 3.960 0.001 0.000 0.257 11 G C 0.090 175.194 174.900 0.340 0.000 1.042 11 G CA 0.101 45.347 45.100 0.243 0.000 0.791 11 G HN 0.306 nan 8.290 nan 0.000 0.502 12 Y N -0.929 119.437 120.300 0.111 0.000 2.462 12 Y HA 0.395 4.945 4.550 0.001 0.000 0.261 12 Y C 1.375 177.322 175.900 0.078 0.000 1.146 12 Y CA -0.346 57.805 58.100 0.085 0.000 1.283 12 Y CB 0.703 39.214 38.460 0.085 0.000 1.090 12 Y HN 0.218 nan 8.280 nan 0.000 0.526 13 V N 0.988 121.059 119.914 0.262 0.000 2.448 13 V HA 0.326 4.446 4.120 0.001 0.000 0.295 13 V C 0.345 176.538 176.094 0.164 0.000 1.025 13 V CA -1.120 61.305 62.300 0.208 0.000 0.859 13 V CB 1.335 33.309 31.823 0.252 0.000 0.988 13 V HN 0.222 nan 8.190 nan 0.000 0.431 14 T N 3.558 118.191 114.554 0.130 0.000 2.788 14 T HA 0.497 4.847 4.350 0.001 0.000 0.280 14 T C -2.464 172.307 174.700 0.119 0.000 0.984 14 T CA -1.686 60.477 62.100 0.105 0.000 0.972 14 T CB 0.965 69.879 68.868 0.076 0.000 1.039 14 T HN 0.439 nan 8.240 nan 0.000 0.530 15 P HA 0.199 nan 4.420 nan 0.000 0.269 15 P C -0.521 176.824 177.300 0.075 0.000 1.217 15 P CA -0.517 62.644 63.100 0.102 0.000 0.783 15 P CB 0.249 31.998 31.700 0.081 0.000 0.898 16 V N 3.653 123.605 119.914 0.063 0.000 2.585 16 V HA 0.038 4.158 4.120 0.001 0.000 0.296 16 V C 0.832 176.913 176.094 -0.020 0.000 1.035 16 V CA 0.469 62.757 62.300 -0.020 0.000 1.084 16 V CB -0.082 31.717 31.823 -0.039 0.000 0.953 16 V HN 0.460 nan 8.190 nan 0.000 0.483 17 K N 3.256 123.610 120.400 -0.077 0.000 2.210 17 K HA 0.450 4.771 4.320 0.001 0.000 0.236 17 K C -0.343 176.108 176.600 -0.249 0.000 1.016 17 K CA -0.922 55.300 56.287 -0.108 0.000 0.913 17 K CB 0.933 33.417 32.500 -0.026 0.000 1.141 17 K HN 0.547 nan 8.250 nan 0.000 0.462 18 N N 1.804 120.356 118.700 -0.247 0.000 2.483 18 N HA 0.032 4.772 4.740 0.001 0.000 0.267 18 N C 0.443 175.751 175.510 -0.336 0.000 0.998 18 N CA -0.096 52.821 53.050 -0.223 0.000 0.918 18 N CB 1.312 39.768 38.487 -0.052 0.000 1.215 18 N HN 0.549 nan 8.380 nan 0.000 0.500 19 Q N 2.631 122.115 119.800 -0.526 0.000 2.369 19 Q HA 0.170 4.511 4.340 0.001 0.000 0.206 19 Q C 0.892 176.960 176.000 0.113 0.000 0.963 19 Q CA 0.698 56.257 55.803 -0.406 0.000 0.894 19 Q CB 0.001 28.469 28.738 -0.450 0.000 0.965 19 Q HN 0.675 nan 8.270 nan 0.000 0.475 20 G N 1.082 109.899 108.800 0.028 0.000 2.642 20 G HA2 -0.358 3.603 3.960 0.001 0.000 0.231 20 G HA3 -0.358 3.603 3.960 0.001 0.000 0.231 20 G C 0.059 174.959 174.900 0.000 0.000 1.338 20 G CA 0.183 45.305 45.100 0.036 0.000 0.883 20 G HN 0.364 nan 8.290 nan 0.000 0.570 21 Q N -1.036 118.761 119.800 -0.005 0.000 2.297 21 Q HA 0.053 4.394 4.340 0.001 0.000 0.204 21 Q C 1.926 177.939 176.000 0.021 0.000 0.962 21 Q CA 0.826 56.615 55.803 -0.022 0.000 0.879 21 Q CB 0.039 28.758 28.738 -0.031 0.000 0.947 21 Q HN 0.709 nan 8.270 nan 0.000 0.462 22 c N 1.398 120.037 118.600 0.066 0.000 2.596 22 c HA 0.194 4.764 4.570 0.001 0.000 0.414 22 c C 1.512 175.677 174.090 0.125 0.000 1.396 22 c CA -0.338 56.050 56.329 0.098 0.000 1.698 22 c CB -0.176 42.416 42.510 0.136 0.000 2.572 22 c HN 0.519 nan 8.230 nan 0.000 0.604 23 G N 4.765 113.638 108.800 0.122 0.000 3.316 23 G HA2 0.283 4.243 3.960 0.001 0.000 0.255 23 G HA3 0.283 4.243 3.960 0.001 0.000 0.255 23 G C 0.782 175.796 174.900 0.190 0.000 0.880 23 G CA 0.376 45.566 45.100 0.150 0.000 1.956 23 G HN 1.156 nan 8.290 nan 0.000 0.634 24 S N -0.992 114.771 115.700 0.106 0.000 2.574 24 S HA -0.026 4.444 4.470 0.001 0.000 0.242 24 S C 2.117 176.570 174.600 -0.246 0.000 0.982 24 S CA 0.139 58.226 58.200 -0.189 0.000 0.977 24 S CB -0.850 62.327 63.200 -0.038 0.000 0.814 24 S HN 0.747 nan 8.310 nan 0.000 0.464 25 C N 1.175 120.457 119.300 -0.029 0.000 2.403 25 C HA -0.097 4.363 4.460 0.001 0.000 0.277 25 C C 2.692 177.590 174.990 -0.154 0.000 1.248 25 C CA 0.691 59.662 59.018 -0.078 0.000 1.762 25 C CB -2.070 25.584 27.740 -0.145 0.000 2.014 25 C HN 0.891 nan 8.230 nan 0.000 0.486 26 W N 2.472 123.707 121.300 -0.109 0.000 2.342 26 W HA 0.002 4.663 4.660 0.001 0.000 0.297 26 W C 2.198 178.615 176.519 -0.170 0.000 1.213 26 W CA 1.364 58.607 57.345 -0.171 0.000 1.251 26 W CB -1.456 27.875 29.460 -0.216 0.000 1.136 26 W HN 0.489 nan 8.180 nan 0.000 0.526 27 A N 0.825 122.942 122.820 -1.172 0.000 1.897 27 A HA -0.049 4.271 4.320 0.001 0.000 0.215 27 A C 1.866 179.048 177.584 -0.670 0.000 1.181 27 A CA 1.333 52.680 52.037 -1.150 0.000 0.620 27 A CB -1.345 16.699 19.000 -1.593 0.000 0.821 27 A HN 0.216 nan 8.150 nan 0.000 0.443 28 F N -0.013 119.649 119.950 -0.480 0.000 2.186 28 F HA -0.101 4.426 4.527 0.001 0.000 0.299 28 F C 2.951 178.616 175.800 -0.224 0.000 1.090 28 F CA 1.452 59.250 58.000 -0.336 0.000 1.307 28 F CB -0.381 38.412 39.000 -0.345 0.000 1.019 28 F HN 0.266 nan 8.300 nan 0.000 0.489 29 S N -0.556 115.111 115.700 -0.053 0.000 2.356 29 S HA -0.182 4.288 4.470 0.001 0.000 0.223 29 S C 2.320 176.937 174.600 0.028 0.000 1.032 29 S CA 1.872 60.052 58.200 -0.034 0.000 1.005 29 S CB -0.492 62.669 63.200 -0.065 0.000 0.867 29 S HN 0.302 nan 8.310 nan 0.000 0.449 30 S N 0.661 116.344 115.700 -0.027 0.000 2.355 30 S HA -0.043 4.427 4.470 0.001 0.000 0.222 30 S C 1.914 176.611 174.600 0.161 0.000 1.031 30 S CA 1.288 59.517 58.200 0.047 0.000 0.993 30 S CB -0.599 62.483 63.200 -0.198 0.000 0.859 30 S HN 0.402 nan 8.310 nan 0.000 0.453 31 V N 1.816 121.721 119.914 -0.016 0.000 2.343 31 V HA -0.164 3.956 4.120 0.001 0.000 0.247 31 V C 2.581 178.696 176.094 0.035 0.000 1.051 31 V CA 1.955 64.242 62.300 -0.022 0.000 1.036 31 V CB -1.426 30.290 31.823 -0.179 0.000 0.654 31 V HN 0.601 nan 8.190 nan 0.000 0.451 32 G N -0.580 108.244 108.800 0.040 0.000 2.440 32 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 32 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 32 G C 1.760 176.712 174.900 0.088 0.000 1.154 32 G CA 1.049 46.187 45.100 0.064 0.000 0.767 32 G HN 0.619 nan 8.290 nan 0.000 0.552 33 A N 0.355 123.256 122.820 0.135 0.000 1.930 33 A HA 0.157 4.477 4.320 0.001 0.000 0.217 33 A C 2.434 180.062 177.584 0.073 0.000 1.175 33 A CA 1.176 53.291 52.037 0.129 0.000 0.627 33 A CB -0.347 18.793 19.000 0.234 0.000 0.815 33 A HN 0.353 nan 8.150 nan 0.000 0.443 34 L N -0.690 120.598 121.223 0.109 0.000 2.093 34 L HA -0.181 4.160 4.340 0.001 0.000 0.208 34 L C 2.546 179.428 176.870 0.020 0.000 1.085 34 L CA 1.497 56.372 54.840 0.060 0.000 0.755 34 L CB -0.517 41.609 42.059 0.111 0.000 0.904 34 L HN 0.457 nan 8.230 nan 0.000 0.435 35 E N -0.069 120.148 120.200 0.028 0.000 2.110 35 E HA -0.174 4.176 4.350 0.001 0.000 0.193 35 E C 2.229 178.813 176.600 -0.026 0.000 0.988 35 E CA 1.036 57.440 56.400 0.006 0.000 0.804 35 E CB -0.315 29.401 29.700 0.026 0.000 0.745 35 E HN 0.565 nan 8.360 nan 0.000 0.458 36 G N 1.064 109.861 108.800 -0.004 0.000 2.421 36 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 36 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 36 G C 1.556 176.378 174.900 -0.129 0.000 1.171 36 G CA 0.386 45.475 45.100 -0.019 0.000 0.775 36 G HN 0.073 nan 8.290 nan 0.000 0.543 37 Q N -0.257 119.492 119.800 -0.085 0.000 2.119 37 Q HA 0.005 4.346 4.340 0.001 0.000 0.201 37 Q C 2.563 178.492 176.000 -0.119 0.000 0.972 37 Q CA 0.633 56.379 55.803 -0.095 0.000 0.847 37 Q CB -0.620 28.084 28.738 -0.056 0.000 0.903 37 Q HN 0.462 nan 8.270 nan 0.000 0.433 38 L N 1.402 122.566 121.223 -0.099 0.000 2.046 38 L HA -0.199 4.141 4.340 0.001 0.000 0.208 38 L C 2.269 179.051 176.870 -0.148 0.000 1.077 38 L CA 1.959 56.745 54.840 -0.089 0.000 0.747 38 L CB -0.529 41.499 42.059 -0.051 0.000 0.896 38 L HN 0.026 nan 8.230 nan 0.000 0.432 39 K N 0.215 120.473 120.400 -0.238 0.000 2.057 39 K HA -0.240 4.081 4.320 0.001 0.000 0.207 39 K C 2.261 178.595 176.600 -0.443 0.000 1.049 39 K CA 2.001 58.078 56.287 -0.349 0.000 0.931 39 K CB -0.395 31.803 32.500 -0.503 0.000 0.714 39 K HN 0.347 nan 8.250 nan 0.000 0.440 40 K N -0.154 119.913 120.400 -0.555 0.000 2.097 40 K HA -0.116 4.204 4.320 0.001 0.000 0.206 40 K C 1.351 177.872 176.600 -0.132 0.000 1.049 40 K CA 1.288 57.371 56.287 -0.339 0.000 0.933 40 K CB 0.095 32.501 32.500 -0.156 0.000 0.717 40 K HN -0.004 nan 8.250 nan 0.000 0.442 41 K N -0.514 119.818 120.400 -0.115 0.000 2.262 41 K HA 0.000 4.320 4.320 0.001 0.000 0.200 41 K C 1.933 178.502 176.600 -0.051 0.000 1.049 41 K CA 1.425 57.676 56.287 -0.060 0.000 0.979 41 K CB 0.464 32.938 32.500 -0.045 0.000 0.773 41 K HN 0.399 nan 8.250 nan 0.000 0.474 42 T N -4.101 110.412 114.554 -0.069 0.000 2.969 42 T HA 0.250 4.601 4.350 0.001 0.000 0.250 42 T C 1.433 176.104 174.700 -0.048 0.000 1.021 42 T CA 0.822 62.893 62.100 -0.047 0.000 1.003 42 T CB 0.588 69.432 68.868 -0.040 0.000 1.040 42 T HN 0.235 nan 8.240 nan 0.000 0.492 43 G N 1.746 110.500 108.800 -0.077 0.000 2.175 43 G HA2 -0.179 3.781 3.960 0.001 0.000 0.244 43 G HA3 -0.179 3.781 3.960 0.001 0.000 0.244 43 G C -0.096 174.773 174.900 -0.051 0.000 0.982 43 G CA 0.086 45.151 45.100 -0.059 0.000 0.641 43 G HN 0.654 nan 8.290 nan 0.000 0.527 44 K N -0.035 120.332 120.400 -0.056 0.000 2.182 44 K HA 0.703 5.023 4.320 0.001 0.000 0.262 44 K C -0.669 175.903 176.600 -0.046 0.000 0.957 44 K CA -1.043 55.223 56.287 -0.035 0.000 0.842 44 K CB 2.455 34.943 32.500 -0.020 0.000 1.099 44 K HN 0.272 nan 8.250 nan 0.000 0.438 45 L N 4.231 125.440 121.223 -0.022 0.000 2.272 45 L HA 0.462 4.803 4.340 0.001 0.000 0.289 45 L C -1.249 175.626 176.870 0.007 0.000 1.032 45 L CA -0.222 54.612 54.840 -0.011 0.000 0.810 45 L CB 0.446 42.516 42.059 0.018 0.000 1.205 45 L HN 0.512 nan 8.230 nan 0.000 0.422 46 L N 4.098 125.325 121.223 0.007 0.000 2.393 46 L HA 0.506 4.846 4.340 0.001 0.000 0.260 46 L C -0.365 176.518 176.870 0.022 0.000 1.002 46 L CA -0.855 53.996 54.840 0.017 0.000 0.818 46 L CB 2.231 44.298 42.059 0.014 0.000 1.369 46 L HN 0.540 nan 8.230 nan 0.000 0.412 47 N N 1.623 120.340 118.700 0.028 0.000 2.470 47 N HA 0.462 5.202 4.740 0.001 0.000 0.268 47 N C -0.956 174.564 175.510 0.017 0.000 1.136 47 N CA -0.387 52.678 53.050 0.026 0.000 0.961 47 N CB 1.020 39.528 38.487 0.035 0.000 1.067 47 N HN 0.306 nan 8.380 nan 0.000 0.468 48 L N 0.932 122.154 121.223 -0.002 0.000 2.365 48 L HA 0.412 4.752 4.340 0.001 0.000 0.267 48 L C 0.429 177.265 176.870 -0.056 0.000 1.033 48 L CA -0.897 53.940 54.840 -0.006 0.000 0.802 48 L CB 1.281 43.340 42.059 -0.000 0.000 1.267 48 L HN 0.524 nan 8.230 nan 0.000 0.457 49 S N 0.143 115.811 115.700 -0.053 0.000 2.404 49 S HA 0.275 4.745 4.470 0.001 0.000 0.309 49 S C -1.852 172.583 174.600 -0.276 0.000 1.076 49 S CA -1.212 56.914 58.200 -0.124 0.000 1.095 49 S CB 0.944 64.115 63.200 -0.047 0.000 0.972 49 S HN 0.418 nan 8.310 nan 0.000 0.484 50 P HA -0.133 nan 4.420 nan 0.000 0.221 50 P C 1.284 178.307 177.300 -0.463 0.000 1.150 50 P CA 0.856 63.550 63.100 -0.677 0.000 0.800 50 P CB 0.283 31.111 31.700 -1.454 0.000 0.787 51 Q N 1.037 120.678 119.800 -0.264 0.000 2.119 51 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 51 Q C 2.197 177.812 176.000 -0.641 0.000 0.972 51 Q CA 1.731 57.377 55.803 -0.261 0.000 0.847 51 Q CB -1.195 27.478 28.738 -0.107 0.000 0.903 51 Q HN 0.284 nan 8.270 nan 0.000 0.433 52 N N -1.170 116.986 118.700 -0.906 0.000 2.104 52 N HA -0.166 4.574 4.740 0.001 0.000 0.190 52 N C 1.544 176.807 175.510 -0.412 0.000 1.024 52 N CA 1.122 53.624 53.050 -0.912 0.000 0.853 52 N CB -0.038 38.225 38.487 -0.374 0.000 1.008 52 N HN 0.281 nan 8.380 nan 0.000 0.424 53 L N 0.168 121.197 121.223 -0.324 0.000 2.044 53 L HA -0.096 4.245 4.340 0.001 0.000 0.205 53 L C 2.420 179.245 176.870 -0.075 0.000 1.075 53 L CA 0.592 55.301 54.840 -0.217 0.000 0.747 53 L CB -0.536 41.405 42.059 -0.196 0.000 0.903 53 L HN 0.072 nan 8.230 nan 0.000 0.435 54 V N 0.286 120.096 119.914 -0.175 0.000 2.282 54 V HA -0.325 3.796 4.120 0.001 0.000 0.249 54 V C 2.018 178.129 176.094 0.028 0.000 1.057 54 V CA 2.134 64.441 62.300 0.011 0.000 1.032 54 V CB -0.513 31.269 31.823 -0.069 0.000 0.645 54 V HN 0.467 nan 8.190 nan 0.000 0.447 55 D N -1.282 119.078 120.400 -0.066 0.000 2.234 55 D HA -0.048 4.593 4.640 0.001 0.000 0.205 55 D C 1.796 178.071 176.300 -0.043 0.000 0.962 55 D CA 1.286 55.281 54.000 -0.009 0.000 0.855 55 D CB -0.102 40.755 40.800 0.094 0.000 0.951 55 D HN 0.517 nan 8.370 nan 0.000 0.500 56 c N 0.025 118.519 118.600 -0.178 0.000 3.188 56 c HA 0.226 4.797 4.570 0.001 0.000 0.315 56 c C 0.980 174.740 174.090 -0.551 0.000 1.285 56 c CA -0.465 55.681 56.329 -0.305 0.000 1.729 56 c CB 0.249 42.574 42.510 -0.309 0.000 2.257 56 c HN -0.046 nan 8.230 nan 0.000 0.645 57 V N 3.550 123.145 119.914 -0.532 0.000 2.287 57 V HA 0.070 4.191 4.120 0.001 0.000 0.246 57 V C 1.513 177.474 176.094 -0.223 0.000 1.165 57 V CA 0.850 62.894 62.300 -0.427 0.000 1.088 57 V CB -0.275 31.381 31.823 -0.278 0.000 1.242 57 V HN 0.693 nan 8.190 nan 0.000 0.497 58 S N 2.043 117.655 115.700 -0.146 0.000 2.442 58 S HA -0.188 4.282 4.470 0.001 0.000 0.236 58 S C 1.551 176.090 174.600 -0.102 0.000 1.007 58 S CA 1.173 59.319 58.200 -0.091 0.000 0.965 58 S CB -0.166 63.011 63.200 -0.039 0.000 0.773 58 S HN 0.777 nan 8.310 nan 0.000 0.504 59 E N 1.164 121.292 120.200 -0.119 0.000 2.347 59 E HA 0.007 4.357 4.350 0.001 0.000 0.196 59 E C 0.092 176.576 176.600 -0.194 0.000 1.008 59 E CA 0.155 56.480 56.400 -0.125 0.000 0.852 59 E CB 0.134 29.770 29.700 -0.106 0.000 0.783 59 E HN 0.482 nan 8.360 nan 0.000 0.505 60 N N 0.048 118.567 118.700 -0.302 0.000 2.604 60 N HA 0.048 4.788 4.740 0.001 0.000 0.297 60 N C -0.482 174.852 175.510 -0.293 0.000 1.266 60 N CA -0.218 52.551 53.050 -0.467 0.000 0.961 60 N CB 0.840 38.711 38.487 -1.027 0.000 1.166 60 N HN -0.102 nan 8.380 nan 0.000 0.601 61 D N -0.878 119.351 120.400 -0.285 0.000 2.788 61 D HA 0.322 4.962 4.640 0.001 0.000 0.289 61 D C 0.898 177.206 176.300 0.013 0.000 1.340 61 D CA -0.052 53.882 54.000 -0.111 0.000 0.831 61 D CB -0.397 40.342 40.800 -0.102 0.000 1.103 61 D HN 0.714 nan 8.370 nan 0.000 0.476 62 G N 0.236 109.104 108.800 0.113 0.000 2.660 62 G HA2 -0.428 3.533 3.960 0.001 0.000 0.321 62 G HA3 -0.428 3.533 3.960 0.001 0.000 0.321 62 G C 1.448 176.534 174.900 0.311 0.000 1.246 62 G CA 0.476 45.727 45.100 0.252 0.000 1.000 62 G HN 0.442 nan 8.290 nan 0.000 0.550 63 c N 2.005 120.707 118.600 0.170 0.000 2.539 63 c HA 0.409 4.979 4.570 0.001 0.000 0.271 63 c C 2.691 176.858 174.090 0.128 0.000 1.412 63 c CA 0.917 57.335 56.329 0.149 0.000 1.729 63 c CB -1.236 41.324 42.510 0.082 0.000 1.739 63 c HN 1.036 nan 8.230 nan 0.000 0.570 64 G N -0.309 108.554 108.800 0.104 0.000 3.042 64 G HA2 0.470 4.430 3.960 0.001 0.000 0.212 64 G HA3 0.470 4.430 3.960 0.001 0.000 0.212 64 G C 0.672 175.591 174.900 0.031 0.000 1.166 64 G CA 0.863 45.992 45.100 0.048 0.000 0.767 64 G HN 0.847 nan 8.290 nan 0.000 0.546 65 G N -2.298 106.564 108.800 0.104 0.000 2.440 65 G HA2 0.515 4.476 3.960 0.001 0.000 0.684 65 G HA3 0.515 4.476 3.960 0.001 0.000 0.684 65 G C -0.156 174.489 174.900 -0.425 0.000 1.309 65 G CA -0.313 44.789 45.100 0.004 0.000 0.931 65 G HN 1.560 nan 8.290 nan 0.000 0.612 66 G N -1.565 106.731 108.800 -0.840 0.000 2.340 66 G HA2 0.699 4.660 3.960 0.001 0.000 0.299 66 G HA3 0.699 4.660 3.960 0.001 0.000 0.299 66 G C -1.927 172.268 174.900 -1.175 0.000 1.291 66 G CA -0.383 43.894 45.100 -1.371 0.000 0.841 66 G HN 1.233 nan 8.290 nan 0.000 0.500 67 Y N -0.657 119.241 120.300 -0.669 0.000 2.524 67 Y HA 0.552 5.103 4.550 0.001 0.000 0.344 67 Y C 1.448 177.154 175.900 -0.324 0.000 1.012 67 Y CA -0.842 57.045 58.100 -0.355 0.000 1.068 67 Y CB 2.284 40.560 38.460 -0.307 0.000 1.249 67 Y HN 0.414 nan 8.280 nan 0.000 0.468 68 M N -0.125 119.416 119.600 -0.098 0.000 2.200 68 M HA -0.109 4.371 4.480 0.001 0.000 0.265 68 M C 2.099 177.964 176.300 -0.725 0.000 1.066 68 M CA 1.940 56.999 55.300 -0.400 0.000 1.127 68 M CB -0.786 31.620 32.600 -0.323 0.000 1.379 68 M HN 0.860 nan 8.290 nan 0.000 0.420 69 T N -1.249 113.044 114.554 -0.436 0.000 2.720 69 T HA -0.149 4.202 4.350 0.001 0.000 0.268 69 T C 1.779 176.178 174.700 -0.502 0.000 1.037 69 T CA 1.770 63.515 62.100 -0.591 0.000 1.144 69 T CB -0.681 67.797 68.868 -0.651 0.000 0.864 69 T HN 0.250 nan 8.240 nan 0.000 0.444 70 N N 2.394 120.894 118.700 -0.333 0.000 2.166 70 N HA 0.072 4.813 4.740 0.001 0.000 0.186 70 N C 2.230 177.642 175.510 -0.164 0.000 1.019 70 N CA 1.515 54.428 53.050 -0.228 0.000 0.856 70 N CB -0.913 37.438 38.487 -0.227 0.000 0.993 70 N HN 0.651 nan 8.380 nan 0.000 0.426 71 A N 0.496 123.179 122.820 -0.228 0.000 1.877 71 A HA -0.082 4.239 4.320 0.001 0.000 0.216 71 A C 1.822 179.426 177.584 0.034 0.000 1.186 71 A CA 1.051 53.049 52.037 -0.065 0.000 0.620 71 A CB -0.833 18.125 19.000 -0.069 0.000 0.822 71 A HN 0.164 nan 8.150 nan 0.000 0.443 72 F N 0.332 120.295 119.950 0.021 0.000 2.171 72 F HA -0.155 4.372 4.527 0.001 0.000 0.300 72 F C 2.631 178.454 175.800 0.037 0.000 1.090 72 F CA 1.278 59.293 58.000 0.025 0.000 1.293 72 F CB -1.093 37.906 39.000 -0.002 0.000 1.013 72 F HN 0.321 nan 8.300 nan 0.000 0.486 73 Q N -1.269 118.627 119.800 0.159 0.000 2.119 73 Q HA -0.235 4.106 4.340 0.001 0.000 0.201 73 Q C 2.094 178.150 176.000 0.094 0.000 0.972 73 Q CA 1.705 57.587 55.803 0.131 0.000 0.847 73 Q CB -0.583 28.197 28.738 0.069 0.000 0.903 73 Q HN 0.565 nan 8.270 nan 0.000 0.433 74 Y N 0.815 121.116 120.300 0.002 0.000 2.114 74 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 74 Y C 2.019 177.906 175.900 -0.023 0.000 1.143 74 Y CA 1.259 59.345 58.100 -0.022 0.000 1.135 74 Y CB -0.439 37.999 38.460 -0.035 0.000 0.980 74 Y HN -0.175 nan 8.280 nan 0.000 0.499 75 V N 1.421 121.206 119.914 -0.214 0.000 2.332 75 V HA -0.369 3.751 4.120 0.001 0.000 0.248 75 V C 2.505 178.460 176.094 -0.232 0.000 1.055 75 V CA 2.377 64.503 62.300 -0.290 0.000 1.038 75 V CB -0.971 30.872 31.823 0.034 0.000 0.651 75 V HN 0.584 nan 8.190 nan 0.000 0.450 76 Q N 0.429 120.175 119.800 -0.090 0.000 2.020 76 Q HA -0.275 4.065 4.340 0.001 0.000 0.202 76 Q C 2.416 178.350 176.000 -0.109 0.000 0.982 76 Q CA 2.230 57.999 55.803 -0.057 0.000 0.838 76 Q CB -0.212 28.540 28.738 0.022 0.000 0.899 76 Q HN 0.629 nan 8.270 nan 0.000 0.423 77 K N -0.054 120.268 120.400 -0.130 0.000 2.097 77 K HA -0.182 4.138 4.320 0.001 0.000 0.205 77 K C 1.637 178.115 176.600 -0.203 0.000 1.050 77 K CA 1.574 57.786 56.287 -0.125 0.000 0.938 77 K CB -0.085 32.369 32.500 -0.078 0.000 0.718 77 K HN 0.157 nan 8.250 nan 0.000 0.442 78 N N 0.641 119.098 118.700 -0.406 0.000 2.494 78 N HA -0.043 4.698 4.740 0.001 0.000 0.182 78 N C -0.511 174.801 175.510 -0.329 0.000 1.076 78 N CA 0.420 53.172 53.050 -0.497 0.000 0.908 78 N CB 0.167 38.005 38.487 -1.081 0.000 0.967 78 N HN 0.159 nan 8.380 nan 0.000 0.449 79 R N -1.842 118.521 120.500 -0.228 0.000 3.656 79 R HA -0.129 4.211 4.340 0.001 0.000 0.297 79 R C -0.080 176.178 176.300 -0.069 0.000 1.166 79 R CA 0.435 56.471 56.100 -0.107 0.000 0.799 79 R CB -2.011 28.262 30.300 -0.045 0.000 1.285 79 R HN 0.412 nan 8.270 nan 0.000 0.477 80 G N -0.429 108.285 108.800 -0.143 0.000 2.353 80 G HA2 0.364 4.325 3.960 0.001 0.000 0.308 80 G HA3 0.364 4.325 3.960 0.001 0.000 0.308 80 G C -1.559 173.316 174.900 -0.042 0.000 1.418 80 G CA -0.460 44.629 45.100 -0.018 0.000 0.966 80 G HN 0.134 nan 8.290 nan 0.000 0.638 81 I N 0.229 120.887 120.570 0.146 0.000 2.656 81 I HA 0.456 4.627 4.170 0.001 0.000 0.292 81 I C -1.077 175.216 176.117 0.293 0.000 1.144 81 I CA -0.989 60.448 61.300 0.228 0.000 1.038 81 I CB 1.972 40.058 38.000 0.143 0.000 1.244 81 I HN 0.515 nan 8.210 nan 0.000 0.420 82 D N 4.439 125.057 120.400 0.364 0.000 2.358 82 D HA 0.222 4.863 4.640 0.001 0.000 0.244 82 D C -0.003 176.385 176.300 0.147 0.000 1.163 82 D CA 0.128 54.273 54.000 0.242 0.000 0.945 82 D CB 1.493 42.469 40.800 0.294 0.000 1.152 82 D HN 0.587 nan 8.370 nan 0.000 0.451 83 S N 0.019 115.784 115.700 0.107 0.000 2.614 83 S HA 0.062 4.533 4.470 0.001 0.000 0.265 83 S C 1.131 175.783 174.600 0.086 0.000 1.303 83 S CA -0.526 57.718 58.200 0.074 0.000 1.000 83 S CB 1.694 64.927 63.200 0.055 0.000 0.935 83 S HN 0.438 nan 8.310 nan 0.000 0.551 84 E N 0.914 121.151 120.200 0.061 0.000 2.085 84 E HA -0.201 4.150 4.350 0.001 0.000 0.194 84 E C 1.106 177.763 176.600 0.096 0.000 0.994 84 E CA 2.053 58.495 56.400 0.071 0.000 0.801 84 E CB -0.516 29.214 29.700 0.051 0.000 0.743 84 E HN 0.718 nan 8.360 nan 0.000 0.453 85 D N -0.253 120.191 120.400 0.073 0.000 2.178 85 D HA -0.098 4.542 4.640 0.001 0.000 0.201 85 D C 1.460 177.798 176.300 0.063 0.000 0.980 85 D CA 1.419 55.457 54.000 0.063 0.000 0.842 85 D CB -0.228 40.598 40.800 0.044 0.000 0.948 85 D HN 0.363 nan 8.370 nan 0.000 0.472 86 A N -0.972 121.894 122.820 0.075 0.000 2.218 86 A HA -0.035 4.286 4.320 0.001 0.000 0.209 86 A C 0.137 177.783 177.584 0.104 0.000 1.168 86 A CA 0.258 52.330 52.037 0.058 0.000 0.804 86 A CB 0.069 19.094 19.000 0.041 0.000 0.834 86 A HN 0.197 nan 8.150 nan 0.000 0.482 87 Y N -0.479 119.833 120.300 0.019 0.000 2.555 87 Y HA 0.328 4.878 4.550 0.001 0.000 0.307 87 Y C -3.149 172.775 175.900 0.040 0.000 1.138 87 Y CA -3.200 54.917 58.100 0.029 0.000 1.335 87 Y CB 0.620 39.110 38.460 0.050 0.000 1.115 87 Y HN 0.019 nan 8.280 nan 0.000 0.565 88 P HA -0.034 nan 4.420 nan 0.000 0.266 88 P C -0.863 176.568 177.300 0.217 0.000 1.195 88 P CA 0.476 63.695 63.100 0.199 0.000 0.768 88 P CB 0.386 32.160 31.700 0.124 0.000 0.838 89 Y N 3.724 124.062 120.300 0.065 0.000 2.359 89 Y HA 0.253 4.804 4.550 0.001 0.000 0.334 89 Y C 1.109 177.048 175.900 0.065 0.000 1.058 89 Y CA 0.063 58.187 58.100 0.041 0.000 1.244 89 Y CB 0.554 39.046 38.460 0.054 0.000 1.187 89 Y HN 0.198 nan 8.280 nan 0.000 0.510 90 V N 2.093 121.675 119.914 -0.553 0.000 3.502 90 V HA 0.401 4.521 4.120 0.001 0.000 0.288 90 V C 1.046 176.809 176.094 -0.550 0.000 1.461 90 V CA 0.276 62.345 62.300 -0.385 0.000 1.029 90 V CB 0.079 31.798 31.823 -0.172 0.000 0.843 90 V HN 1.266 nan 8.190 nan 0.000 0.438 91 G N 1.185 109.300 108.800 -1.142 0.000 2.176 91 G HA2 -0.236 3.725 3.960 0.001 0.000 0.252 91 G HA3 -0.236 3.725 3.960 0.001 0.000 0.252 91 G C -0.068 174.689 174.900 -0.240 0.000 1.024 91 G CA 0.727 45.456 45.100 -0.618 0.000 0.755 91 G HN 1.188 nan 8.290 nan 0.000 0.507 92 Q N -1.284 118.381 119.800 -0.224 0.000 2.435 92 Q HA 0.621 4.961 4.340 0.001 0.000 0.282 92 Q C -0.892 175.069 176.000 -0.065 0.000 1.020 92 Q CA -1.140 54.606 55.803 -0.095 0.000 0.820 92 Q CB 1.406 30.100 28.738 -0.074 0.000 1.436 92 Q HN 0.313 nan 8.270 nan 0.000 0.395 93 E N 1.301 121.490 120.200 -0.019 0.000 2.360 93 E HA 0.172 4.523 4.350 0.001 0.000 0.269 93 E C -0.708 175.897 176.600 0.009 0.000 1.022 93 E CA 0.156 56.558 56.400 0.004 0.000 0.887 93 E CB 0.791 30.502 29.700 0.019 0.000 0.990 93 E HN 0.482 nan 8.360 nan 0.000 0.426 94 E N 1.020 121.239 120.200 0.031 0.000 2.456 94 E HA 0.406 4.756 4.350 0.001 0.000 0.276 94 E C -1.006 175.630 176.600 0.060 0.000 0.981 94 E CA -0.968 55.457 56.400 0.042 0.000 0.814 94 E CB 1.041 30.775 29.700 0.058 0.000 1.382 94 E HN 0.206 nan 8.360 nan 0.000 0.459 95 S N 0.275 116.008 115.700 0.055 0.000 2.584 95 S HA 0.027 4.498 4.470 0.001 0.000 0.270 95 S C 0.038 174.703 174.600 0.108 0.000 1.346 95 S CA -0.727 57.509 58.200 0.061 0.000 1.018 95 S CB 0.691 63.916 63.200 0.042 0.000 0.899 95 S HN 0.602 nan 8.310 nan 0.000 0.542 96 c N 3.869 122.539 118.600 0.117 0.000 2.651 96 c HA 0.294 4.864 4.570 0.001 0.000 0.410 96 c C 0.842 175.047 174.090 0.193 0.000 1.372 96 c CA -0.141 56.304 56.329 0.193 0.000 1.707 96 c CB -1.843 40.762 42.510 0.157 0.000 2.501 96 c HN 0.840 nan 8.230 nan 0.000 0.598 97 M N 6.234 125.977 119.600 0.238 0.000 2.692 97 M HA 0.139 4.620 4.480 0.001 0.000 0.372 97 M C -0.266 176.023 176.300 -0.017 0.000 1.192 97 M CA -0.407 54.884 55.300 -0.015 0.000 0.928 97 M CB -0.040 32.399 32.600 -0.269 0.000 1.366 97 M HN 0.813 nan 8.290 nan 0.000 0.517 98 Y N 2.389 122.827 120.300 0.228 0.000 2.810 98 Y HA -0.006 4.544 4.550 0.001 0.000 0.332 98 Y C -0.092 175.871 175.900 0.105 0.000 1.243 98 Y CA 0.741 59.007 58.100 0.277 0.000 1.537 98 Y CB 0.279 38.924 38.460 0.309 0.000 1.265 98 Y HN 0.220 nan 8.280 nan 0.000 0.572 99 N N 8.570 126.846 118.700 -0.707 0.000 2.491 99 N HA 0.298 5.038 4.740 0.001 0.000 0.274 99 N C -2.208 172.809 175.510 -0.822 0.000 1.023 99 N CA -2.483 50.219 53.050 -0.581 0.000 0.902 99 N CB 1.831 40.138 38.487 -0.299 0.000 1.267 99 N HN 0.375 nan 8.380 nan 0.000 0.503 100 P HA -0.112 nan 4.420 nan 0.000 0.221 100 P C 0.858 178.067 177.300 -0.152 0.000 1.145 100 P CA 1.197 64.114 63.100 -0.305 0.000 0.795 100 P CB 0.280 31.976 31.700 -0.007 0.000 0.775 101 T N -0.452 114.011 114.554 -0.151 0.000 2.881 101 T HA -0.054 4.296 4.350 0.001 0.000 0.270 101 T C 1.856 176.513 174.700 -0.071 0.000 1.068 101 T CA 1.713 63.762 62.100 -0.084 0.000 1.131 101 T CB -0.771 68.051 68.868 -0.077 0.000 0.871 101 T HN 0.262 nan 8.240 nan 0.000 0.479 102 G N 0.823 109.559 108.800 -0.107 0.000 3.284 102 G HA2 0.128 4.089 3.960 0.001 0.000 0.236 102 G HA3 0.128 4.089 3.960 0.001 0.000 0.236 102 G C 0.276 175.177 174.900 0.001 0.000 1.158 102 G CA -0.471 44.600 45.100 -0.049 0.000 0.774 102 G HN 0.362 nan 8.290 nan 0.000 0.545 103 K N 0.763 121.168 120.400 0.008 0.000 2.472 103 K HA 0.287 4.607 4.320 0.001 0.000 0.280 103 K C 0.900 177.544 176.600 0.073 0.000 1.028 103 K CA 0.397 56.743 56.287 0.099 0.000 1.045 103 K CB 0.653 33.227 32.500 0.123 0.000 0.902 103 K HN 0.039 nan 8.250 nan 0.000 0.478 104 A N 3.323 126.194 122.820 0.085 0.000 2.456 104 A HA 0.431 4.752 4.320 0.001 0.000 0.237 104 A C -0.228 177.383 177.584 0.046 0.000 1.217 104 A CA 0.457 52.527 52.037 0.055 0.000 0.962 104 A CB 0.602 19.633 19.000 0.050 0.000 1.079 104 A HN 0.732 nan 8.150 nan 0.000 0.536 105 A N -0.285 122.572 122.820 0.060 0.000 2.608 105 A HA 0.679 4.999 4.320 0.001 0.000 0.292 105 A C -1.132 176.478 177.584 0.043 0.000 1.066 105 A CA -0.648 51.414 52.037 0.042 0.000 0.676 105 A CB 1.030 20.052 19.000 0.037 0.000 1.277 105 A HN 0.111 nan 8.150 nan 0.000 0.413 106 K N -0.583 119.831 120.400 0.024 0.000 2.395 106 K HA 0.747 5.067 4.320 0.001 0.000 0.245 106 K C -1.392 175.212 176.600 0.007 0.000 1.017 106 K CA -0.606 55.688 56.287 0.011 0.000 0.852 106 K CB 2.247 34.751 32.500 0.006 0.000 1.311 106 K HN 0.810 nan 8.250 nan 0.000 0.452 107 C N 0.824 120.125 119.300 0.001 0.000 2.608 107 C HA 0.446 4.906 4.460 0.001 0.000 0.325 107 C C 0.074 175.065 174.990 0.003 0.000 1.147 107 C CA -0.540 58.482 59.018 0.007 0.000 1.359 107 C CB 0.719 28.486 27.740 0.046 0.000 1.912 107 C HN 0.950 nan 8.230 nan 0.000 0.466 108 R N 3.091 123.590 120.500 -0.002 0.000 2.468 108 R HA 0.493 4.833 4.340 0.001 0.000 0.280 108 R C 0.864 177.159 176.300 -0.008 0.000 0.963 108 R CA 0.617 56.713 56.100 -0.007 0.000 1.083 108 R CB 0.675 30.968 30.300 -0.012 0.000 1.200 108 R HN 1.107 nan 8.270 nan 0.000 0.541 109 G N 0.472 109.282 108.800 0.018 0.000 2.302 109 G HA2 -0.016 3.945 3.960 0.001 0.000 0.276 109 G HA3 -0.016 3.945 3.960 0.001 0.000 0.276 109 G C -1.877 173.051 174.900 0.046 0.000 1.316 109 G CA -0.717 44.398 45.100 0.025 0.000 0.988 109 G HN 0.165 nan 8.290 nan 0.000 0.479 110 Y N -1.567 118.655 120.300 -0.131 0.000 2.656 110 Y HA 0.904 5.455 4.550 0.001 0.000 0.334 110 Y C -0.666 175.033 175.900 -0.335 0.000 1.179 110 Y CA -1.553 56.391 58.100 -0.259 0.000 1.050 110 Y CB 1.085 39.501 38.460 -0.074 0.000 1.308 110 Y HN 0.768 nan 8.280 nan 0.000 0.456 111 R N 1.109 121.256 120.500 -0.589 0.000 2.725 111 R HA 0.479 4.819 4.340 0.001 0.000 0.277 111 R C -1.448 174.599 176.300 -0.421 0.000 0.987 111 R CA -1.027 54.681 56.100 -0.652 0.000 0.901 111 R CB 2.863 32.627 30.300 -0.894 0.000 1.207 111 R HN 0.806 nan 8.270 nan 0.000 0.463 112 E N 1.795 121.898 120.200 -0.161 0.000 2.207 112 E HA 0.319 4.670 4.350 0.001 0.000 0.270 112 E C -0.616 175.988 176.600 0.006 0.000 0.927 112 E CA -1.009 55.382 56.400 -0.014 0.000 0.799 112 E CB 2.010 31.749 29.700 0.065 0.000 1.172 112 E HN 0.189 nan 8.360 nan 0.000 0.404 113 I N 3.072 123.679 120.570 0.062 0.000 2.428 113 I HA 0.145 4.315 4.170 0.001 0.000 0.289 113 I C -2.169 173.978 176.117 0.051 0.000 1.019 113 I CA -2.333 59.019 61.300 0.086 0.000 1.351 113 I CB 0.115 38.175 38.000 0.100 0.000 1.412 113 I HN 0.245 nan 8.210 nan 0.000 0.513 114 P HA -0.059 nan 4.420 nan 0.000 0.260 114 P C -0.280 177.040 177.300 0.032 0.000 1.172 114 P CA -0.066 63.055 63.100 0.035 0.000 0.760 114 P CB 0.227 31.949 31.700 0.037 0.000 0.773 115 E N 2.825 123.039 120.200 0.024 0.000 2.585 115 E HA 0.039 4.389 4.350 0.001 0.000 0.252 115 E C 1.236 177.852 176.600 0.027 0.000 0.981 115 E CA 0.969 57.382 56.400 0.021 0.000 0.943 115 E CB -0.526 29.182 29.700 0.014 0.000 0.923 115 E HN 0.782 nan 8.360 nan 0.000 0.486 116 G N 4.276 113.093 108.800 0.029 0.000 2.184 116 G HA2 -0.315 3.646 3.960 0.001 0.000 0.264 116 G HA3 -0.315 3.646 3.960 0.001 0.000 0.264 116 G C 0.290 175.224 174.900 0.056 0.000 0.975 116 G CA 0.293 45.417 45.100 0.041 0.000 0.642 116 G HN 0.620 nan 8.290 nan 0.000 0.536 117 N N 1.210 119.942 118.700 0.054 0.000 2.439 117 N HA 0.282 5.022 4.740 0.001 0.000 0.243 117 N C 1.237 176.806 175.510 0.099 0.000 1.088 117 N CA 0.112 53.203 53.050 0.068 0.000 0.940 117 N CB 0.417 38.938 38.487 0.057 0.000 1.180 117 N HN 0.564 nan 8.380 nan 0.000 0.505 118 E N 1.848 122.134 120.200 0.144 0.000 2.274 118 E HA -0.087 4.263 4.350 0.001 0.000 0.194 118 E C 0.997 177.747 176.600 0.249 0.000 0.996 118 E CA 0.634 57.199 56.400 0.275 0.000 0.840 118 E CB 0.406 30.329 29.700 0.371 0.000 0.772 118 E HN 0.464 nan 8.360 nan 0.000 0.491 119 K N 0.671 121.145 120.400 0.123 0.000 2.062 119 K HA -0.031 4.290 4.320 0.001 0.000 0.205 119 K C 2.070 178.715 176.600 0.075 0.000 1.051 119 K CA 1.044 57.368 56.287 0.062 0.000 0.941 119 K CB -0.397 32.121 32.500 0.031 0.000 0.719 119 K HN 0.061 nan 8.250 nan 0.000 0.440 120 A N 1.554 124.426 122.820 0.087 0.000 1.930 120 A HA -0.110 4.210 4.320 0.001 0.000 0.217 120 A C 2.203 179.857 177.584 0.116 0.000 1.175 120 A CA 1.041 53.131 52.037 0.089 0.000 0.627 120 A CB -0.493 18.555 19.000 0.080 0.000 0.815 120 A HN 0.202 nan 8.150 nan 0.000 0.443 121 L N 0.187 121.491 121.223 0.134 0.000 2.046 121 L HA -0.124 4.216 4.340 0.001 0.000 0.208 121 L C 2.258 179.275 176.870 0.245 0.000 1.077 121 L CA 2.622 57.532 54.840 0.118 0.000 0.747 121 L CB -0.606 41.415 42.059 -0.062 0.000 0.896 121 L HN 0.470 nan 8.230 nan 0.000 0.432 122 K N -0.597 120.001 120.400 0.330 0.000 2.026 122 K HA -0.226 4.094 4.320 0.001 0.000 0.208 122 K C 2.318 178.955 176.600 0.062 0.000 1.048 122 K CA 1.702 58.035 56.287 0.077 0.000 0.929 122 K CB -0.125 32.194 32.500 -0.301 0.000 0.713 122 K HN 0.261 nan 8.250 nan 0.000 0.439 123 R N -0.094 120.444 120.500 0.064 0.000 2.096 123 R HA -0.078 4.262 4.340 0.001 0.000 0.235 123 R C 2.338 178.695 176.300 0.095 0.000 1.127 123 R CA 1.321 57.467 56.100 0.077 0.000 0.968 123 R CB -0.281 30.053 30.300 0.057 0.000 0.861 123 R HN 0.299 nan 8.270 nan 0.000 0.440 124 A N 0.242 123.121 122.820 0.098 0.000 1.898 124 A HA -0.094 4.227 4.320 0.001 0.000 0.216 124 A C 2.267 179.855 177.584 0.007 0.000 1.181 124 A CA 1.242 53.293 52.037 0.023 0.000 0.620 124 A CB -0.426 18.633 19.000 0.099 0.000 0.819 124 A HN 0.126 nan 8.150 nan 0.000 0.442 125 V N -0.168 119.851 119.914 0.176 0.000 2.358 125 V HA -0.225 3.895 4.120 0.001 0.000 0.246 125 V C 3.027 179.349 176.094 0.380 0.000 1.047 125 V CA 1.876 64.356 62.300 0.299 0.000 1.035 125 V CB -1.108 31.040 31.823 0.541 0.000 0.658 125 V HN 0.609 nan 8.190 nan 0.000 0.452 126 A N -0.124 122.916 122.820 0.367 0.000 1.898 126 A HA -0.217 4.103 4.320 0.001 0.000 0.216 126 A C 2.409 180.106 177.584 0.188 0.000 1.181 126 A CA 1.976 54.188 52.037 0.292 0.000 0.620 126 A CB -0.455 18.710 19.000 0.274 0.000 0.819 126 A HN 0.476 nan 8.150 nan 0.000 0.442 127 R N -0.950 119.612 120.500 0.103 0.000 2.127 127 R HA 0.054 4.394 4.340 0.001 0.000 0.217 127 R C 1.531 177.815 176.300 -0.026 0.000 1.074 127 R CA 1.326 57.449 56.100 0.037 0.000 0.991 127 R CB 0.036 30.340 30.300 0.006 0.000 0.895 127 R HN 0.333 nan 8.270 nan 0.000 0.450 128 V N -0.873 118.961 119.914 -0.132 0.000 2.627 128 V HA 0.381 4.501 4.120 0.001 0.000 0.239 128 V C 1.074 177.023 176.094 -0.241 0.000 1.077 128 V CA 0.985 63.118 62.300 -0.278 0.000 1.103 128 V CB 0.531 31.910 31.823 -0.740 0.000 0.802 128 V HN 0.648 nan 8.190 nan 0.000 0.482 129 G N -0.393 108.215 108.800 -0.320 0.000 2.293 129 G HA2 0.053 4.013 3.960 0.001 0.000 0.282 129 G HA3 0.053 4.013 3.960 0.001 0.000 0.282 129 G C -3.237 171.373 174.900 -0.484 0.000 1.299 129 G CA -0.763 43.832 45.100 -0.843 0.000 1.018 129 G HN 0.133 nan 8.290 nan 0.000 0.478 130 P HA 0.360 nan 4.420 nan 0.000 0.263 130 P C -0.229 177.076 177.300 0.009 0.000 1.175 130 P CA 0.041 63.105 63.100 -0.059 0.000 0.761 130 P CB 0.902 32.607 31.700 0.010 0.000 0.794 131 V N 3.484 123.448 119.914 0.083 0.000 2.604 131 V HA 0.246 4.367 4.120 0.001 0.000 0.305 131 V C 0.182 176.354 176.094 0.129 0.000 1.043 131 V CA -0.496 61.883 62.300 0.132 0.000 0.888 131 V CB 2.080 33.983 31.823 0.133 0.000 0.995 131 V HN 0.410 nan 8.190 nan 0.000 0.429 132 S N 3.334 119.149 115.700 0.191 0.000 2.528 132 S HA 0.563 5.033 4.470 0.001 0.000 0.277 132 S C -0.108 174.538 174.600 0.077 0.000 1.297 132 S CA -0.403 57.886 58.200 0.149 0.000 1.052 132 S CB 1.083 64.432 63.200 0.248 0.000 0.917 132 S HN 0.888 nan 8.310 nan 0.000 0.492 133 V N -0.340 119.574 119.914 -0.001 0.000 3.160 133 V HA 1.050 5.171 4.120 0.001 0.000 0.310 133 V C -0.600 175.450 176.094 -0.072 0.000 1.181 133 V CA -1.266 61.006 62.300 -0.047 0.000 1.047 133 V CB 1.557 33.310 31.823 -0.117 0.000 1.068 133 V HN 0.926 nan 8.190 nan 0.000 0.441 134 A N 2.244 125.023 122.820 -0.068 0.000 2.435 134 A HA 1.010 5.330 4.320 0.001 0.000 0.304 134 A C -0.632 176.909 177.584 -0.071 0.000 1.064 134 A CA -0.455 51.537 52.037 -0.075 0.000 0.727 134 A CB 1.514 20.496 19.000 -0.030 0.000 1.284 134 A HN 2.006 nan 8.150 nan 0.000 0.415 135 I N -1.989 118.529 120.570 -0.087 0.000 3.354 135 I HA 0.675 4.845 4.170 0.001 0.000 0.316 135 I C -1.367 174.689 176.117 -0.102 0.000 1.182 135 I CA -0.956 60.294 61.300 -0.084 0.000 0.942 135 I CB 2.148 40.081 38.000 -0.112 0.000 1.299 135 I HN 0.473 nan 8.210 nan 0.000 0.473 136 D N 2.027 122.363 120.400 -0.107 0.000 2.359 136 D HA 0.596 5.236 4.640 0.001 0.000 0.230 136 D C -0.001 176.129 176.300 -0.284 0.000 1.118 136 D CA -0.324 53.608 54.000 -0.113 0.000 0.844 136 D CB 1.620 42.396 40.800 -0.039 0.000 1.059 136 D HN 0.761 nan 8.370 nan 0.000 0.493 137 A N 2.989 125.578 122.820 -0.384 0.000 2.630 137 A HA 0.187 4.507 4.320 0.001 0.000 0.290 137 A C 1.443 178.874 177.584 -0.255 0.000 1.267 137 A CA 0.101 51.652 52.037 -0.809 0.000 0.950 137 A CB -0.258 18.130 19.000 -1.020 0.000 1.144 137 A HN 0.482 nan 8.150 nan 0.000 0.527 138 S N -0.487 115.160 115.700 -0.088 0.000 2.496 138 S HA 0.199 4.669 4.470 0.001 0.000 0.224 138 S C 0.655 175.324 174.600 0.114 0.000 0.996 138 S CA -0.069 58.148 58.200 0.028 0.000 0.927 138 S CB -0.539 62.672 63.200 0.017 0.000 0.774 138 S HN 0.431 nan 8.310 nan 0.000 0.524 139 L N 2.081 123.404 121.223 0.165 0.000 2.426 139 L HA 0.169 4.510 4.340 0.001 0.000 0.271 139 L C 1.736 178.808 176.870 0.337 0.000 1.169 139 L CA -0.293 54.693 54.840 0.245 0.000 0.836 139 L CB 0.386 42.626 42.059 0.302 0.000 1.112 139 L HN 0.152 nan 8.230 nan 0.000 0.465 140 T N -0.190 114.535 114.554 0.285 0.000 2.759 140 T HA -0.176 4.175 4.350 0.001 0.000 0.269 140 T C 1.934 176.901 174.700 0.445 0.000 1.042 140 T CA 1.791 64.096 62.100 0.341 0.000 1.140 140 T CB -0.073 68.906 68.868 0.185 0.000 0.864 140 T HN 0.878 nan 8.240 nan 0.000 0.455 141 S N 1.214 117.149 115.700 0.392 0.000 2.382 141 S HA -0.120 4.350 4.470 0.001 0.000 0.228 141 S C 1.817 176.727 174.600 0.516 0.000 1.027 141 S CA 0.837 59.314 58.200 0.460 0.000 0.991 141 S CB -0.900 62.584 63.200 0.474 0.000 0.823 141 S HN 0.510 nan 8.310 nan 0.000 0.469 142 F N 2.275 122.401 119.950 0.294 0.000 2.113 142 F HA 0.018 4.546 4.527 0.001 0.000 0.297 142 F C 2.616 178.619 175.800 0.338 0.000 1.103 142 F CA 1.634 59.602 58.000 -0.053 0.000 1.248 142 F CB -0.505 38.467 39.000 -0.046 0.000 0.999 142 F HN 0.151 nan 8.300 nan 0.000 0.475 143 Q N -0.937 119.232 119.800 0.615 0.000 2.226 143 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 143 Q C 1.210 177.366 176.000 0.259 0.000 0.975 143 Q CA 1.506 57.679 55.803 0.617 0.000 0.866 143 Q CB -0.206 28.762 28.738 0.384 0.000 0.915 143 Q HN 0.460 nan 8.270 nan 0.000 0.440 144 F N -1.152 118.923 119.950 0.209 0.000 2.639 144 F HA 0.146 4.674 4.527 0.001 0.000 0.300 144 F C 0.101 175.859 175.800 -0.069 0.000 1.109 144 F CA -0.936 57.096 58.000 0.052 0.000 1.335 144 F CB -0.078 38.958 39.000 0.060 0.000 1.014 144 F HN 0.014 nan 8.300 nan 0.000 0.537 145 Y N 1.167 121.366 120.300 -0.169 0.000 2.702 145 Y HA 0.109 4.660 4.550 0.001 0.000 0.336 145 Y C 1.415 177.076 175.900 -0.399 0.000 1.235 145 Y CA 0.430 58.363 58.100 -0.278 0.000 1.492 145 Y CB 0.902 39.060 38.460 -0.503 0.000 1.308 145 Y HN 0.129 nan 8.280 nan 0.000 0.589 146 S N 2.852 117.884 115.700 -1.113 0.000 2.918 146 S HA 0.267 4.737 4.470 0.001 0.000 0.264 146 S C -0.511 173.516 174.600 -0.955 0.000 1.078 146 S CA 0.101 57.803 58.200 -0.830 0.000 0.918 146 S CB 0.165 63.121 63.200 -0.408 0.000 0.882 146 S HN 0.746 nan 8.310 nan 0.000 0.466 147 K N -0.293 119.451 120.400 -1.095 0.000 2.615 147 K HA 0.630 4.951 4.320 0.001 0.000 0.291 147 K C 0.189 176.645 176.600 -0.239 0.000 1.017 147 K CA -0.575 55.384 56.287 -0.546 0.000 0.882 147 K CB 0.708 33.055 32.500 -0.255 0.000 1.522 147 K HN 0.941 nan 8.250 nan 0.000 0.412 148 G N -0.292 108.520 108.800 0.019 0.000 2.725 148 G HA2 -0.144 3.817 3.960 0.001 0.000 0.220 148 G HA3 -0.144 3.817 3.960 0.001 0.000 0.220 148 G C -1.152 173.922 174.900 0.290 0.000 1.357 148 G CA -0.433 44.745 45.100 0.130 0.000 0.866 148 G HN 0.668 nan 8.290 nan 0.000 0.548 149 V N 1.088 121.151 119.914 0.247 0.000 2.348 149 V HA 0.423 4.544 4.120 0.001 0.000 0.270 149 V C 0.275 176.573 176.094 0.340 0.000 1.037 149 V CA -0.386 62.077 62.300 0.271 0.000 0.872 149 V CB 0.972 32.927 31.823 0.221 0.000 1.002 149 V HN 0.805 nan 8.190 nan 0.000 0.464 150 Y N 6.453 126.903 120.300 0.251 0.000 2.544 150 Y HA 0.382 4.933 4.550 0.001 0.000 0.330 150 Y C -0.719 175.377 175.900 0.326 0.000 1.136 150 Y CA -0.102 58.156 58.100 0.263 0.000 1.417 150 Y CB 0.257 38.781 38.460 0.105 0.000 1.229 150 Y HN 0.630 nan 8.280 nan 0.000 0.532 151 Y N 6.080 126.039 120.300 -0.569 0.000 2.390 151 Y HA 0.333 4.883 4.550 0.001 0.000 0.324 151 Y C -2.023 173.575 175.900 -0.503 0.000 1.151 151 Y CA -1.297 56.542 58.100 -0.435 0.000 1.053 151 Y CB 1.190 39.578 38.460 -0.120 0.000 1.277 151 Y HN 0.679 nan 8.280 nan 0.000 0.432 152 D N 5.222 124.951 120.400 -1.119 0.000 2.602 152 D HA 0.145 4.785 4.640 0.001 0.000 0.245 152 D C 0.433 176.298 176.300 -0.725 0.000 1.325 152 D CA -0.258 53.329 54.000 -0.688 0.000 0.952 152 D CB 1.375 41.991 40.800 -0.306 0.000 1.317 152 D HN 0.893 nan 8.370 nan 0.000 0.577 153 E N 1.122 120.951 120.200 -0.618 0.000 2.396 153 E HA -0.124 4.226 4.350 0.001 0.000 0.200 153 E C 0.757 177.268 176.600 -0.149 0.000 1.023 153 E CA 0.794 56.996 56.400 -0.330 0.000 0.857 153 E CB 0.101 29.760 29.700 -0.069 0.000 0.775 153 E HN 0.077 nan 8.360 nan 0.000 0.525 154 S N -0.011 115.618 115.700 -0.119 0.000 2.527 154 S HA 0.020 4.490 4.470 0.001 0.000 0.222 154 S C 0.743 175.335 174.600 -0.013 0.000 0.985 154 S CA -0.186 57.992 58.200 -0.035 0.000 0.921 154 S CB -0.107 63.093 63.200 -0.000 0.000 0.772 154 S HN 0.405 nan 8.310 nan 0.000 0.529 155 c N 3.587 122.166 118.600 -0.035 0.000 2.642 155 c HA 0.173 4.744 4.570 0.001 0.000 0.420 155 c C 0.591 174.691 174.090 0.018 0.000 1.349 155 c CA -0.454 55.886 56.329 0.019 0.000 1.821 155 c CB -0.791 41.744 42.510 0.041 0.000 2.637 155 c HN 0.386 nan 8.230 nan 0.000 0.605 156 N N 1.705 120.420 118.700 0.025 0.000 2.501 156 N HA 0.155 4.895 4.740 0.001 0.000 0.245 156 N C 0.876 176.403 175.510 0.027 0.000 0.974 156 N CA 0.008 53.073 53.050 0.025 0.000 0.941 156 N CB 1.450 39.949 38.487 0.021 0.000 1.122 156 N HN 0.779 nan 8.380 nan 0.000 0.507 157 S N 1.681 117.403 115.700 0.037 0.000 2.507 157 S HA -0.057 4.413 4.470 0.001 0.000 0.235 157 S C 0.546 175.163 174.600 0.028 0.000 0.988 157 S CA 0.722 58.944 58.200 0.038 0.000 0.944 157 S CB 0.152 63.383 63.200 0.052 0.000 0.762 157 S HN 0.453 nan 8.310 nan 0.000 0.526 158 D N 1.555 121.970 120.400 0.025 0.000 2.349 158 D HA 0.112 4.752 4.640 0.001 0.000 0.214 158 D C 0.201 176.512 176.300 0.018 0.000 1.063 158 D CA 0.122 54.135 54.000 0.021 0.000 0.847 158 D CB -0.237 40.576 40.800 0.021 0.000 0.933 158 D HN 0.620 nan 8.370 nan 0.000 0.513 159 N N 1.106 119.816 118.700 0.015 0.000 2.914 159 N HA 0.129 4.869 4.740 0.001 0.000 0.304 159 N C -0.604 174.908 175.510 0.004 0.000 1.727 159 N CA -0.223 52.834 53.050 0.011 0.000 0.986 159 N CB 0.324 38.818 38.487 0.010 0.000 1.297 159 N HN -0.068 nan 8.380 nan 0.000 0.490 160 L N 2.255 123.482 121.223 0.008 0.000 2.410 160 L HA 0.137 4.478 4.340 0.001 0.000 0.273 160 L C 0.664 177.533 176.870 -0.001 0.000 1.152 160 L CA -0.117 54.723 54.840 -0.001 0.000 0.855 160 L CB 0.420 42.487 42.059 0.013 0.000 1.129 160 L HN 0.587 nan 8.230 nan 0.000 0.463 161 N N -0.206 118.490 118.700 -0.006 0.000 2.036 161 N HA 0.061 4.801 4.740 0.001 0.000 0.228 161 N C -0.325 175.228 175.510 0.072 0.000 1.368 161 N CA -0.468 52.590 53.050 0.013 0.000 0.846 161 N CB 0.341 38.833 38.487 0.008 0.000 1.145 161 N HN 0.591 nan 8.380 nan 0.000 0.502 162 H N 0.488 119.494 119.070 -0.106 0.000 3.017 162 H HA 0.750 5.306 4.556 0.001 0.000 0.340 162 H C -1.458 173.782 175.328 -0.147 0.000 1.014 162 H CA -0.811 55.159 56.048 -0.131 0.000 1.341 162 H CB 1.443 31.078 29.762 -0.211 0.000 1.739 162 H HN 0.298 nan 8.280 nan 0.000 0.506 163 A N 4.181 126.717 122.820 -0.472 0.000 2.331 163 A HA 0.681 5.002 4.320 0.001 0.000 0.283 163 A C -0.253 176.997 177.584 -0.556 0.000 1.142 163 A CA 0.277 52.093 52.037 -0.368 0.000 0.812 163 A CB 0.103 18.997 19.000 -0.177 0.000 1.074 163 A HN 0.770 nan 8.150 nan 0.000 0.497 164 V N -0.075 119.639 119.914 -0.334 0.000 3.069 164 V HA 0.859 4.979 4.120 0.001 0.000 0.312 164 V C -1.080 174.940 176.094 -0.124 0.000 1.369 164 V CA -0.931 61.200 62.300 -0.281 0.000 1.047 164 V CB 1.385 33.058 31.823 -0.249 0.000 1.098 164 V HN 0.997 nan 8.190 nan 0.000 0.473 165 L N 1.349 122.529 121.223 -0.071 0.000 2.376 165 L HA 0.912 5.253 4.340 0.001 0.000 0.275 165 L C 0.072 176.988 176.870 0.077 0.000 0.987 165 L CA -0.372 54.477 54.840 0.014 0.000 0.828 165 L CB 1.220 43.299 42.059 0.033 0.000 1.249 165 L HN 1.160 nan 8.230 nan 0.000 0.409 166 A N 4.505 127.380 122.820 0.092 0.000 2.343 166 A HA 0.490 4.811 4.320 0.001 0.000 0.305 166 A C 0.744 178.473 177.584 0.241 0.000 1.308 166 A CA 0.061 52.201 52.037 0.171 0.000 0.949 166 A CB 0.123 19.176 19.000 0.089 0.000 1.148 166 A HN 1.166 nan 8.150 nan 0.000 0.545 167 V N 0.886 120.978 119.914 0.297 0.000 3.647 167 V HA 0.622 4.742 4.120 0.001 0.000 0.279 167 V C 0.670 176.987 176.094 0.373 0.000 1.314 167 V CA 0.609 63.104 62.300 0.324 0.000 1.125 167 V CB -0.979 31.038 31.823 0.324 0.000 0.907 167 V HN 1.455 nan 8.190 nan 0.000 0.434 168 G N -0.152 108.869 108.800 0.369 0.000 2.317 168 G HA2 0.517 4.478 3.960 0.001 0.000 0.293 168 G HA3 0.517 4.478 3.960 0.001 0.000 0.293 168 G C -1.600 173.534 174.900 0.390 0.000 1.287 168 G CA -0.129 45.113 45.100 0.237 0.000 0.850 168 G HN 1.146 nan 8.290 nan 0.000 0.515 169 Y N -2.318 118.078 120.300 0.161 0.000 2.641 169 Y HA 0.858 5.409 4.550 0.001 0.000 0.333 169 Y C 0.220 176.022 175.900 -0.164 0.000 1.174 169 Y CA -0.411 57.695 58.100 0.009 0.000 1.057 169 Y CB 1.124 39.462 38.460 -0.203 0.000 1.322 169 Y HN 1.958 nan 8.280 nan 0.000 0.457 170 G N 0.933 109.562 108.800 -0.285 0.000 2.474 170 G HA2 0.485 4.445 3.960 0.001 0.000 0.234 170 G HA3 0.485 4.445 3.960 0.001 0.000 0.234 170 G C -2.272 172.180 174.900 -0.747 0.000 1.204 170 G CA -0.289 44.568 45.100 -0.404 0.000 0.939 170 G HN 1.149 nan 8.290 nan 0.000 0.491 171 I N 0.198 120.472 120.570 -0.494 0.000 2.692 171 I HA 0.617 4.787 4.170 0.001 0.000 0.293 171 I C -1.574 174.550 176.117 0.011 0.000 1.200 171 I CA -0.662 60.470 61.300 -0.281 0.000 1.036 171 I CB 2.290 40.198 38.000 -0.153 0.000 1.258 171 I HN 0.586 nan 8.210 nan 0.000 0.421 172 Q N 7.182 127.072 119.800 0.150 0.000 2.309 172 Q HA 0.383 4.723 4.340 0.001 0.000 0.270 172 Q C -0.960 175.091 176.000 0.085 0.000 1.023 172 Q CA -0.609 55.288 55.803 0.157 0.000 0.758 172 Q CB 1.366 30.232 28.738 0.213 0.000 1.247 172 Q HN 0.646 nan 8.270 nan 0.000 0.455 173 K N 2.889 123.316 120.400 0.045 0.000 3.278 173 K HA -0.290 4.030 4.320 0.001 0.000 0.270 173 K C 0.579 177.190 176.600 0.018 0.000 0.955 173 K CA 0.639 56.942 56.287 0.026 0.000 0.723 173 K CB -1.821 30.697 32.500 0.029 0.000 1.382 173 K HN 1.162 nan 8.250 nan 0.000 0.461 174 G N -0.276 108.527 108.800 0.004 0.000 2.212 174 G HA2 -0.358 3.602 3.960 0.001 0.000 0.266 174 G HA3 -0.358 3.602 3.960 0.001 0.000 0.266 174 G C -0.183 174.708 174.900 -0.015 0.000 0.978 174 G CA 0.550 45.643 45.100 -0.011 0.000 0.632 174 G HN 0.584 nan 8.290 nan 0.000 0.537 175 N N 1.046 119.752 118.700 0.011 0.000 2.457 175 N HA 0.423 5.164 4.740 0.001 0.000 0.250 175 N C -0.039 175.472 175.510 0.003 0.000 0.982 175 N CA -0.563 52.498 53.050 0.018 0.000 0.941 175 N CB 0.943 39.472 38.487 0.069 0.000 1.120 175 N HN 0.239 nan 8.380 nan 0.000 0.505 176 K N 1.980 122.332 120.400 -0.081 0.000 2.382 176 K HA 0.102 4.423 4.320 0.001 0.000 0.275 176 K C -0.287 176.224 176.600 -0.148 0.000 1.009 176 K CA 0.111 56.276 56.287 -0.205 0.000 0.970 176 K CB 0.317 32.684 32.500 -0.222 0.000 0.934 176 K HN 0.673 nan 8.250 nan 0.000 0.479 177 H N -1.260 117.725 119.070 -0.142 0.000 2.942 177 H HA 0.488 5.044 4.556 0.001 0.000 0.316 177 H C -1.728 173.484 175.328 -0.193 0.000 1.323 177 H CA -1.167 54.821 56.048 -0.099 0.000 1.144 177 H CB 0.409 30.203 29.762 0.054 0.000 1.866 177 H HN 0.513 nan 8.280 nan 0.000 0.545 178 W N 0.380 121.940 121.300 0.433 0.000 2.632 178 W HA 0.600 5.260 4.660 0.001 0.000 0.328 178 W C -0.665 176.056 176.519 0.336 0.000 1.044 178 W CA -0.853 56.707 57.345 0.358 0.000 1.225 178 W CB 1.722 31.328 29.460 0.245 0.000 1.396 178 W HN 0.382 nan 8.180 nan 0.000 0.499 179 I N 5.686 126.585 120.570 0.549 0.000 2.301 179 I HA 0.172 4.343 4.170 0.001 0.000 0.292 179 I C -0.318 176.020 176.117 0.368 0.000 1.046 179 I CA -0.498 61.008 61.300 0.344 0.000 1.282 179 I CB 0.072 38.219 38.000 0.245 0.000 1.409 179 I HN 0.116 nan 8.210 nan 0.000 0.484 180 I N 6.921 127.688 120.570 0.329 0.000 2.354 180 I HA 0.283 4.453 4.170 0.001 0.000 0.292 180 I C 0.146 176.388 176.117 0.207 0.000 0.989 180 I CA -0.662 60.789 61.300 0.251 0.000 1.188 180 I CB 1.515 39.623 38.000 0.180 0.000 1.342 180 I HN 0.555 nan 8.210 nan 0.000 0.457 181 K N 5.414 125.846 120.400 0.053 0.000 2.234 181 K HA 0.261 4.581 4.320 0.001 0.000 0.277 181 K C -0.285 176.138 176.600 -0.295 0.000 1.038 181 K CA -0.402 55.679 56.287 -0.343 0.000 0.888 181 K CB 0.935 33.305 32.500 -0.217 0.000 1.091 181 K HN 0.503 nan 8.250 nan 0.000 0.467 182 N N 0.639 119.119 118.700 -0.367 0.000 2.491 182 N HA 0.209 4.949 4.740 0.001 0.000 0.279 182 N C -0.562 174.691 175.510 -0.428 0.000 1.236 182 N CA -0.440 52.343 53.050 -0.446 0.000 0.982 182 N CB 1.441 39.534 38.487 -0.657 0.000 1.194 182 N HN 0.545 nan 8.380 nan 0.000 0.582 183 S N -0.510 114.873 115.700 -0.529 0.000 2.661 183 S HA 0.272 4.742 4.470 0.001 0.000 0.245 183 S C -0.439 174.011 174.600 -0.251 0.000 1.117 183 S CA -0.658 57.257 58.200 -0.474 0.000 1.091 183 S CB -0.472 62.325 63.200 -0.672 0.000 0.887 183 S HN 0.518 nan 8.310 nan 0.000 0.491 184 W N 2.318 123.410 121.300 -0.346 0.000 3.015 184 W HA 0.618 5.278 4.660 0.000 0.000 0.429 184 W C 1.056 177.498 176.519 -0.128 0.000 0.976 184 W CA -0.495 56.665 57.345 -0.308 0.000 2.086 184 W CB -0.421 28.719 29.460 -0.533 0.000 1.125 184 W HN 0.718 nan 8.180 nan 0.000 0.721 185 G N 0.662 109.504 108.800 0.070 0.000 2.730 185 G HA2 -0.251 3.710 3.960 0.001 0.000 0.686 185 G HA3 -0.251 3.710 3.960 0.001 0.000 0.686 185 G C 0.587 175.563 174.900 0.125 0.000 1.343 185 G CA -0.458 44.686 45.100 0.074 0.000 0.826 185 G HN 0.222 nan 8.290 nan 0.000 0.582 186 E N 0.154 120.410 120.200 0.093 0.000 2.347 186 E HA -0.074 4.276 4.350 0.001 0.000 0.196 186 E C 1.881 178.549 176.600 0.113 0.000 1.008 186 E CA 0.742 57.206 56.400 0.106 0.000 0.852 186 E CB 0.008 29.758 29.700 0.084 0.000 0.783 186 E HN 0.433 nan 8.360 nan 0.000 0.505 187 N N -0.058 118.709 118.700 0.112 0.000 2.422 187 N HA -0.054 4.686 4.740 0.001 0.000 0.181 187 N C 0.046 175.611 175.510 0.092 0.000 1.080 187 N CA 0.226 53.323 53.050 0.079 0.000 0.893 187 N CB 0.088 38.608 38.487 0.054 0.000 0.973 187 N HN 0.167 nan 8.380 nan 0.000 0.456 188 W N 1.919 123.228 121.300 0.016 0.000 2.251 188 W HA 0.419 5.080 4.660 0.001 0.000 0.329 188 W C 1.227 177.769 176.519 0.037 0.000 1.234 188 W CA 0.860 58.220 57.345 0.026 0.000 1.228 188 W CB 0.431 29.962 29.460 0.119 0.000 1.135 188 W HN 0.281 nan 8.180 nan 0.000 0.576 189 G N 3.375 111.344 108.800 -1.385 0.000 2.596 189 G HA2 -0.405 3.556 3.960 0.001 0.000 0.295 189 G HA3 -0.405 3.556 3.960 0.001 0.000 0.295 189 G C -0.180 174.486 174.900 -0.390 0.000 1.240 189 G CA 0.629 45.044 45.100 -1.142 0.000 0.985 189 G HN 0.947 nan 8.290 nan 0.000 0.555 190 N N 1.551 120.183 118.700 -0.112 0.000 2.817 190 N HA 0.360 5.100 4.740 0.001 0.000 0.234 190 N C 0.269 175.847 175.510 0.113 0.000 1.066 190 N CA 0.234 53.279 53.050 -0.007 0.000 0.926 190 N CB -0.353 38.170 38.487 0.060 0.000 1.176 190 N HN 0.701 nan 8.380 nan 0.000 0.506 191 K N 1.936 122.385 120.400 0.082 0.000 3.071 191 K HA -0.211 4.109 4.320 0.001 0.000 0.265 191 K C 0.684 177.436 176.600 0.254 0.000 1.060 191 K CA 0.759 57.138 56.287 0.153 0.000 0.767 191 K CB -1.601 30.991 32.500 0.153 0.000 1.241 191 K HN 0.845 nan 8.250 nan 0.000 0.486 192 G N -1.813 107.119 108.800 0.220 0.000 2.195 192 G HA2 -0.337 3.624 3.960 0.001 0.000 0.246 192 G HA3 -0.337 3.624 3.960 0.001 0.000 0.246 192 G C -0.165 174.802 174.900 0.112 0.000 0.984 192 G CA 0.439 45.662 45.100 0.205 0.000 0.633 192 G HN 0.283 nan 8.290 nan 0.000 0.525 193 Y N -0.480 119.932 120.300 0.187 0.000 2.567 193 Y HA 0.826 5.376 4.550 0.001 0.000 0.333 193 Y C 0.444 176.393 175.900 0.082 0.000 1.106 193 Y CA -0.887 57.306 58.100 0.155 0.000 1.157 193 Y CB 1.761 40.274 38.460 0.088 0.000 1.277 193 Y HN 0.277 nan 8.280 nan 0.000 0.490 194 I N 1.791 122.459 120.570 0.164 0.000 2.692 194 I HA 0.393 4.564 4.170 0.001 0.000 0.293 194 I C -1.945 174.090 176.117 -0.136 0.000 1.200 194 I CA -0.737 60.379 61.300 -0.308 0.000 1.036 194 I CB 1.411 39.031 38.000 -0.634 0.000 1.258 194 I HN 0.454 nan 8.210 nan 0.000 0.421 195 L N 7.657 128.768 121.223 -0.186 0.000 2.264 195 L HA 0.500 4.841 4.340 0.001 0.000 0.289 195 L C -0.497 176.424 176.870 0.084 0.000 1.044 195 L CA -0.300 54.506 54.840 -0.057 0.000 0.807 195 L CB 1.282 43.211 42.059 -0.217 0.000 1.192 195 L HN 0.539 nan 8.230 nan 0.000 0.425 196 M N 2.826 122.587 119.600 0.268 0.000 2.294 196 M HA 0.460 4.941 4.480 0.001 0.000 0.335 196 M C 0.272 176.840 176.300 0.446 0.000 1.079 196 M CA -0.623 54.919 55.300 0.403 0.000 0.982 196 M CB 2.036 34.905 32.600 0.448 0.000 1.651 196 M HN 0.662 nan 8.290 nan 0.000 0.437 197 A N 3.373 126.429 122.820 0.393 0.000 2.591 197 A HA 0.057 4.377 4.320 0.001 0.000 0.244 197 A C 0.016 177.772 177.584 0.285 0.000 1.031 197 A CA 0.656 52.865 52.037 0.287 0.000 0.767 197 A CB -0.062 19.107 19.000 0.281 0.000 0.942 197 A HN 0.907 nan 8.150 nan 0.000 0.514 198 R N 2.347 122.878 120.500 0.052 0.000 2.589 198 R HA 0.415 4.755 4.340 0.001 0.000 0.293 198 R C 0.260 176.525 176.300 -0.058 0.000 0.963 198 R CA -0.179 55.846 56.100 -0.125 0.000 0.905 198 R CB 0.415 30.229 30.300 -0.810 0.000 1.144 198 R HN 0.961 nan 8.270 nan 0.000 0.459 199 N N 1.992 120.717 118.700 0.041 0.000 2.747 199 N HA -0.173 4.567 4.740 0.001 0.000 0.249 199 N C -1.081 174.438 175.510 0.015 0.000 1.107 199 N CA 0.718 53.779 53.050 0.017 0.000 0.707 199 N CB -0.335 38.113 38.487 -0.064 0.000 1.054 199 N HN 0.575 nan 8.380 nan 0.000 0.555 200 K N 0.897 121.332 120.400 0.059 0.000 3.082 200 K HA 0.181 4.502 4.320 0.001 0.000 0.203 200 K C 0.124 176.785 176.600 0.102 0.000 1.177 200 K CA -0.448 55.847 56.287 0.015 0.000 1.041 200 K CB 0.299 32.747 32.500 -0.085 0.000 1.312 200 K HN 0.182 nan 8.250 nan 0.000 0.526 201 N N 2.568 121.324 118.700 0.092 0.000 2.756 201 N HA -0.208 4.532 4.740 0.001 0.000 0.248 201 N C -0.645 174.947 175.510 0.136 0.000 1.062 201 N CA 0.681 53.794 53.050 0.105 0.000 0.696 201 N CB -0.949 37.598 38.487 0.101 0.000 0.946 201 N HN 0.680 nan 8.380 nan 0.000 0.548 202 N N -1.537 117.258 118.700 0.159 0.000 2.725 202 N HA -0.210 4.531 4.740 0.001 0.000 0.251 202 N C -0.130 175.486 175.510 0.176 0.000 1.031 202 N CA 1.128 54.278 53.050 0.167 0.000 0.720 202 N CB -1.093 37.462 38.487 0.113 0.000 0.930 202 N HN 0.615 nan 8.380 nan 0.000 0.543 203 A N 0.314 123.278 122.820 0.239 0.000 2.567 203 A HA 0.310 4.631 4.320 0.001 0.000 0.240 203 A C 1.826 179.532 177.584 0.204 0.000 1.053 203 A CA 0.657 52.849 52.037 0.259 0.000 0.755 203 A CB -0.291 18.945 19.000 0.395 0.000 0.978 203 A HN 1.327 nan 8.150 nan 0.000 0.507 204 c N 0.612 119.298 118.600 0.143 0.000 4.378 204 c HA -0.171 4.399 4.570 0.001 0.000 0.279 204 c C 1.751 175.877 174.090 0.061 0.000 1.481 204 c CA 0.893 57.285 56.329 0.104 0.000 1.849 204 c CB -2.150 40.451 42.510 0.152 0.000 1.542 204 c HN 2.890 nan 8.230 nan 0.000 0.743 205 G N -0.573 108.268 108.800 0.068 0.000 2.147 205 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 205 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 205 G C 0.487 175.391 174.900 0.007 0.000 1.005 205 G CA 0.494 45.617 45.100 0.038 0.000 0.713 205 G HN 1.095 nan 8.290 nan 0.000 0.515 206 I N 0.501 121.076 120.570 0.008 0.000 2.300 206 I HA 0.002 4.173 4.170 0.001 0.000 0.252 206 I C 2.410 178.428 176.117 -0.164 0.000 1.119 206 I CA 2.883 64.125 61.300 -0.098 0.000 1.384 206 I CB -0.026 37.884 38.000 -0.150 0.000 1.062 206 I HN 0.687 nan 8.210 nan 0.000 0.426 207 A N -0.721 122.048 122.820 -0.084 0.000 2.465 207 A HA 0.221 4.541 4.320 0.001 0.000 0.255 207 A C 1.519 179.090 177.584 -0.020 0.000 1.274 207 A CA -0.073 51.920 52.037 -0.074 0.000 0.920 207 A CB -0.602 18.387 19.000 -0.018 0.000 1.033 207 A HN 0.406 nan 8.150 nan 0.000 0.516 208 N N -0.512 118.181 118.700 -0.012 0.000 2.416 208 N HA 0.062 4.802 4.740 0.001 0.000 0.177 208 N C 0.001 175.515 175.510 0.006 0.000 1.036 208 N CA 0.764 53.817 53.050 0.005 0.000 0.901 208 N CB 0.312 38.806 38.487 0.012 0.000 0.976 208 N HN 0.382 nan 8.380 nan 0.000 0.444 209 L N 0.138 121.361 121.223 0.002 0.000 2.669 209 L HA 0.507 4.848 4.340 0.001 0.000 0.273 209 L C -1.031 175.852 176.870 0.022 0.000 1.441 209 L CA -0.382 54.469 54.840 0.018 0.000 0.745 209 L CB 0.346 42.427 42.059 0.037 0.000 1.044 209 L HN -0.133 nan 8.230 nan 0.000 0.523 210 A N 0.774 123.608 122.820 0.024 0.000 2.312 210 A HA 0.949 5.269 4.320 0.001 0.000 0.326 210 A C -0.150 177.497 177.584 0.106 0.000 1.172 210 A CA 0.274 52.340 52.037 0.049 0.000 0.821 210 A CB 1.032 20.038 19.000 0.010 0.000 1.166 210 A HN 0.640 nan 8.150 nan 0.000 0.493 211 S N 0.074 115.878 115.700 0.174 0.000 2.587 211 S HA 0.839 5.310 4.470 0.001 0.000 0.269 211 S C -0.894 173.882 174.600 0.294 0.000 1.154 211 S CA -0.665 57.650 58.200 0.191 0.000 0.824 211 S CB 0.998 64.345 63.200 0.245 0.000 1.118 211 S HN 1.783 nan 8.310 nan 0.000 0.462 212 F N -1.478 118.525 119.950 0.089 0.000 2.619 212 F HA 0.910 5.438 4.527 0.001 0.000 0.308 212 F C -3.269 172.279 175.800 -0.420 0.000 1.097 212 F CA -2.340 55.575 58.000 -0.142 0.000 0.953 212 F CB 1.351 40.308 39.000 -0.072 0.000 1.287 212 F HN 0.479 nan 8.300 nan 0.000 0.446 213 P HA 0.275 nan 4.420 nan 0.000 0.282 213 P C -1.533 175.709 177.300 -0.096 0.000 1.249 213 P CA -0.454 62.276 63.100 -0.616 0.000 0.806 213 P CB 1.831 33.038 31.700 -0.821 0.000 0.984 214 K N 2.495 122.850 120.400 -0.075 0.000 2.156 214 K HA 0.617 4.937 4.320 0.001 0.000 0.271 214 K C 0.159 176.753 176.600 -0.010 0.000 0.995 214 K CA -0.493 55.803 56.287 0.014 0.000 0.890 214 K CB 1.417 33.910 32.500 -0.012 0.000 1.073 214 K HN 0.525 nan 8.250 nan 0.000 0.454 215 M N 0.000 119.602 119.600 0.004 0.000 2.572 215 M HA 0.000 4.480 4.480 0.001 0.000 0.227 215 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 215 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411