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 2v36_1_C DATA FIRST_RESID 38 DATA SEQUENCE YKQVDVGKDG MVATAHPLAS EIGADVLKKG GNAIDAAVAI QFALNVTEPM DATA SEQUENCE MSGIGGGGFM MVYDGKTKDT TIIDSRERAP AGATPDMFLD EXGKAIPFSE DATA SEQUENCE RVTKGTAVGV PGTLKGLEEA LDKWGTRSMK QLITPSIKLA EKGFPIDSVL DATA SEQUENCE AEAISDYQEK LSRTAAKDVF LPNGEPLKEG DTLIQKDLAK TFKLIRSKGT DATA SEQUENCE DAFYKGKFAK TLSDTVQDFG GSMTEKDLEN YDITIDEPIW GDYQGYQIAT DATA SEQUENCE TPPPSSGGIF LLQMPKILDH FNLSQYDVRS WEKYQLLAET MHLSYADRAS DATA SEQUENCE YAGDPEFVNV PLKGLLHPDY IKERQQLINL DQVNKKPKAG DPWKYQEGSA DATA SEQUENCE NYKQVEQP 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 38 Y HA 0.000 nan 4.550 nan 0.000 0.201 38 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 38 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 38 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 39 K N 1.593 122.092 120.400 0.165 0.000 2.172 39 K HA 0.330 4.652 4.320 0.003 0.000 0.276 39 K C -0.297 176.351 176.600 0.081 0.000 1.013 39 K CA -0.644 55.694 56.287 0.086 0.000 0.913 39 K CB 1.049 33.588 32.500 0.064 0.000 1.055 39 K HN 0.584 nan 8.250 nan 0.000 0.461 40 Q N 1.111 120.940 119.800 0.050 0.000 2.222 40 Q HA 0.096 4.438 4.340 0.003 0.000 0.206 40 Q C -0.034 175.978 176.000 0.020 0.000 0.877 40 Q CA -0.132 55.688 55.803 0.029 0.000 0.958 40 Q CB 0.597 29.347 28.738 0.020 0.000 1.075 40 Q HN 0.316 nan 8.270 nan 0.000 0.483 41 V N -0.668 119.259 119.914 0.021 0.000 2.876 41 V HA 0.603 4.724 4.120 0.003 0.000 0.312 41 V C -1.965 174.141 176.094 0.020 0.000 1.085 41 V CA -0.675 61.635 62.300 0.017 0.000 0.945 41 V CB 2.703 34.532 31.823 0.010 0.000 1.017 41 V HN -0.017 nan 8.190 nan 0.000 0.428 42 D N 2.437 122.848 120.400 0.018 0.000 2.547 42 D HA 0.711 5.353 4.640 0.003 0.000 0.231 42 D C -1.027 175.281 176.300 0.013 0.000 1.099 42 D CA -0.104 53.908 54.000 0.020 0.000 0.901 42 D CB 2.558 43.375 40.800 0.028 0.000 1.478 42 D HN 0.536 nan 8.370 nan 0.000 0.471 43 V N 0.241 120.163 119.914 0.012 0.000 2.994 43 V HA 1.007 5.129 4.120 0.003 0.000 0.318 43 V C 0.721 176.822 176.094 0.012 0.000 1.085 43 V CA -0.520 61.787 62.300 0.011 0.000 0.998 43 V CB 1.769 33.597 31.823 0.008 0.000 1.063 43 V HN 0.689 nan 8.190 nan 0.000 0.447 44 G N 0.589 109.395 108.800 0.011 0.000 2.698 44 G HA2 0.461 4.423 3.960 0.003 0.000 0.293 44 G HA3 0.461 4.423 3.960 0.003 0.000 0.293 44 G C -0.086 174.820 174.900 0.010 0.000 1.437 44 G CA -0.243 44.864 45.100 0.011 0.000 0.852 44 G HN 0.714 nan 8.290 nan 0.000 0.499 45 K N -1.019 119.388 120.400 0.011 0.000 2.228 45 K HA 0.163 4.485 4.320 0.003 0.000 0.202 45 K C 0.075 176.682 176.600 0.011 0.000 1.051 45 K CA 1.200 57.493 56.287 0.011 0.000 0.960 45 K CB 0.490 32.996 32.500 0.010 0.000 0.743 45 K HN 0.258 nan 8.250 nan 0.000 0.458 46 D N -0.302 120.105 120.400 0.012 0.000 2.460 46 D HA 0.187 4.829 4.640 0.003 0.000 0.263 46 D C 0.262 176.570 176.300 0.013 0.000 1.209 46 D CA 0.605 54.613 54.000 0.013 0.000 0.818 46 D CB 1.745 42.553 40.800 0.014 0.000 1.239 46 D HN 0.364 nan 8.370 nan 0.000 0.530 47 G N 0.847 109.654 108.800 0.012 0.000 2.368 47 G HA2 0.374 4.336 3.960 0.003 0.000 0.302 47 G HA3 0.374 4.336 3.960 0.003 0.000 0.302 47 G C -1.928 172.977 174.900 0.009 0.000 1.329 47 G CA -0.683 44.422 45.100 0.010 0.000 0.935 47 G HN -0.014 nan 8.290 nan 0.000 0.590 48 M N -0.462 119.142 119.600 0.006 0.000 2.414 48 M HA 0.721 5.203 4.480 0.003 0.000 0.287 48 M C -1.770 174.531 176.300 0.001 0.000 1.181 48 M CA -0.562 54.741 55.300 0.005 0.000 0.933 48 M CB 2.150 34.751 32.600 0.001 0.000 1.732 48 M HN 0.998 nan 8.290 nan 0.000 0.486 49 V N 3.014 122.930 119.914 0.004 0.000 2.709 49 V HA 1.017 5.139 4.120 0.003 0.000 0.308 49 V C -0.955 175.137 176.094 -0.003 0.000 1.062 49 V CA -0.448 61.851 62.300 -0.001 0.000 0.901 49 V CB 1.818 33.642 31.823 0.003 0.000 1.003 49 V HN 1.034 nan 8.190 nan 0.000 0.425 50 A N 3.054 125.869 122.820 -0.009 0.000 2.402 50 A HA 0.911 5.233 4.320 0.003 0.000 0.291 50 A C -0.321 177.254 177.584 -0.015 0.000 1.051 50 A CA -0.048 51.983 52.037 -0.011 0.000 0.716 50 A CB 1.830 20.823 19.000 -0.011 0.000 1.223 50 A HN 1.056 nan 8.150 nan 0.000 0.425 51 T N -1.665 112.878 114.554 -0.018 0.000 2.812 51 T HA 0.685 5.037 4.350 0.003 0.000 0.294 51 T C 0.630 175.321 174.700 -0.014 0.000 1.159 51 T CA 0.181 62.272 62.100 -0.014 0.000 1.008 51 T CB 1.497 70.358 68.868 -0.012 0.000 1.289 51 T HN 1.551 nan 8.240 nan 0.000 0.514 52 A N 0.164 122.985 122.820 0.002 0.000 2.251 52 A HA 0.246 4.568 4.320 0.003 0.000 0.209 52 A C 0.741 178.335 177.584 0.017 0.000 1.187 52 A CA 0.282 52.323 52.037 0.006 0.000 0.823 52 A CB -0.684 18.328 19.000 0.019 0.000 0.846 52 A HN 0.859 nan 8.150 nan 0.000 0.486 53 H N -1.086 117.935 119.070 -0.082 0.000 2.782 53 H HA 0.297 4.855 4.556 0.003 0.000 0.347 53 H C -2.600 172.611 175.328 -0.196 0.000 1.038 53 H CA -1.536 54.444 56.048 -0.114 0.000 1.255 53 H CB 2.326 32.025 29.762 -0.105 0.000 1.623 53 H HN -0.063 nan 8.280 nan 0.000 0.525 54 P HA -0.156 nan 4.420 nan 0.000 0.217 54 P C 1.558 178.675 177.300 -0.304 0.000 1.148 54 P CA 0.608 63.347 63.100 -0.601 0.000 0.828 54 P CB 0.510 31.495 31.700 -1.192 0.000 0.783 55 L N -0.965 120.302 121.223 0.074 0.000 2.156 55 L HA -0.021 4.321 4.340 0.003 0.000 0.208 55 L C 2.341 179.190 176.870 -0.034 0.000 1.095 55 L CA 1.568 56.422 54.840 0.022 0.000 0.770 55 L CB -1.973 40.074 42.059 -0.021 0.000 0.914 55 L HN -0.087 nan 8.230 nan 0.000 0.439 56 A N -1.567 121.236 122.820 -0.028 0.000 1.897 56 A HA -0.136 4.186 4.320 0.003 0.000 0.215 56 A C 2.494 180.063 177.584 -0.025 0.000 1.181 56 A CA 1.687 53.698 52.037 -0.043 0.000 0.620 56 A CB -0.631 18.345 19.000 -0.040 0.000 0.821 56 A HN 0.392 nan 8.150 nan 0.000 0.443 57 S N -0.336 115.342 115.700 -0.037 0.000 2.359 57 S HA -0.189 4.283 4.470 0.003 0.000 0.224 57 S C 1.971 176.566 174.600 -0.008 0.000 1.035 57 S CA 1.676 59.856 58.200 -0.033 0.000 1.018 57 S CB -0.319 62.842 63.200 -0.065 0.000 0.876 57 S HN 0.644 nan 8.310 nan 0.000 0.448 58 E N 1.245 121.439 120.200 -0.009 0.000 2.070 58 E HA -0.120 4.232 4.350 0.003 0.000 0.197 58 E C 1.823 178.442 176.600 0.033 0.000 1.004 58 E CA 1.233 57.658 56.400 0.043 0.000 0.805 58 E CB -0.410 29.327 29.700 0.062 0.000 0.744 58 E HN 0.529 nan 8.360 nan 0.000 0.451 59 I N -0.401 120.179 120.570 0.016 0.000 2.226 59 I HA -0.205 3.967 4.170 0.003 0.000 0.245 59 I C 2.299 178.427 176.117 0.019 0.000 1.100 59 I CA 1.285 62.596 61.300 0.017 0.000 1.374 59 I CB -0.499 37.508 38.000 0.011 0.000 1.057 59 I HN 0.244 nan 8.210 nan 0.000 0.413 60 G N 0.241 109.049 108.800 0.013 0.000 2.421 60 G HA2 -0.229 3.733 3.960 0.003 0.000 0.216 60 G HA3 -0.229 3.733 3.960 0.003 0.000 0.216 60 G C 1.853 176.763 174.900 0.016 0.000 1.171 60 G CA 0.775 45.882 45.100 0.011 0.000 0.775 60 G HN 0.485 nan 8.290 nan 0.000 0.543 61 A N 0.809 123.641 122.820 0.020 0.000 1.902 61 A HA -0.077 4.245 4.320 0.003 0.000 0.217 61 A C 2.077 179.678 177.584 0.027 0.000 1.181 61 A CA 2.231 54.284 52.037 0.025 0.000 0.623 61 A CB -0.563 18.458 19.000 0.036 0.000 0.818 61 A HN 0.353 nan 8.150 nan 0.000 0.443 62 D N -0.540 119.877 120.400 0.029 0.000 2.144 62 D HA -0.113 4.529 4.640 0.003 0.000 0.199 62 D C 1.853 178.168 176.300 0.024 0.000 0.984 62 D CA 1.351 55.368 54.000 0.028 0.000 0.834 62 D CB -0.104 40.714 40.800 0.030 0.000 0.955 62 D HN 0.146 nan 8.370 nan 0.000 0.465 63 V N 0.482 120.410 119.914 0.023 0.000 2.287 63 V HA -0.253 3.869 4.120 0.003 0.000 0.248 63 V C 2.629 178.735 176.094 0.021 0.000 1.053 63 V CA 1.368 63.682 62.300 0.023 0.000 1.027 63 V CB -0.496 31.341 31.823 0.024 0.000 0.646 63 V HN 0.315 nan 8.190 nan 0.000 0.447 64 L N -0.673 120.562 121.223 0.019 0.000 2.056 64 L HA -0.188 4.154 4.340 0.003 0.000 0.207 64 L C 2.591 179.472 176.870 0.018 0.000 1.078 64 L CA 1.679 56.529 54.840 0.018 0.000 0.749 64 L CB -0.711 41.357 42.059 0.015 0.000 0.901 64 L HN 0.282 nan 8.230 nan 0.000 0.433 65 K N 0.515 120.927 120.400 0.020 0.000 2.113 65 K HA -0.196 4.126 4.320 0.003 0.000 0.208 65 K C 1.662 178.273 176.600 0.018 0.000 1.047 65 K CA 1.440 57.739 56.287 0.020 0.000 0.928 65 K CB -0.090 32.423 32.500 0.022 0.000 0.716 65 K HN 0.276 nan 8.250 nan 0.000 0.446 66 K N -0.676 119.735 120.400 0.019 0.000 2.437 66 K HA 0.073 4.395 4.320 0.003 0.000 0.198 66 K C 0.535 177.145 176.600 0.018 0.000 1.024 66 K CA 0.437 56.734 56.287 0.018 0.000 1.148 66 K CB 0.972 33.482 32.500 0.018 0.000 0.860 66 K HN 0.378 nan 8.250 nan 0.000 0.515 67 G N 0.843 109.654 108.800 0.018 0.000 2.163 67 G HA2 -0.200 3.762 3.960 0.003 0.000 0.213 67 G HA3 -0.200 3.762 3.960 0.003 0.000 0.213 67 G C 0.376 175.288 174.900 0.021 0.000 0.991 67 G CA -0.387 44.724 45.100 0.019 0.000 0.653 67 G HN 0.465 nan 8.290 nan 0.000 0.518 68 G N 0.129 108.942 108.800 0.022 0.000 2.572 68 G HA2 0.548 4.510 3.960 0.003 0.000 0.261 68 G HA3 0.548 4.510 3.960 0.003 0.000 0.261 68 G C 0.334 175.248 174.900 0.024 0.000 1.197 68 G CA 0.394 45.510 45.100 0.026 0.000 0.870 68 G HN 1.004 nan 8.290 nan 0.000 0.548 69 N N -1.097 117.620 118.700 0.028 0.000 2.491 69 N HA 0.472 5.214 4.740 0.003 0.000 0.279 69 N C 1.315 176.829 175.510 0.007 0.000 1.236 69 N CA 0.021 53.082 53.050 0.019 0.000 0.982 69 N CB 0.894 39.395 38.487 0.024 0.000 1.194 69 N HN 0.451 nan 8.380 nan 0.000 0.582 70 A N -0.176 122.636 122.820 -0.014 0.000 1.940 70 A HA -0.108 4.214 4.320 0.003 0.000 0.219 70 A C 1.946 179.507 177.584 -0.037 0.000 1.176 70 A CA 1.412 53.430 52.037 -0.031 0.000 0.631 70 A CB -1.055 17.913 19.000 -0.054 0.000 0.814 70 A HN 0.630 nan 8.150 nan 0.000 0.446 71 I N 0.408 120.957 120.570 -0.036 0.000 2.233 71 I HA -0.181 3.991 4.170 0.003 0.000 0.243 71 I C 1.899 178.039 176.117 0.038 0.000 1.093 71 I CA 1.452 62.752 61.300 -0.000 0.000 1.380 71 I CB -0.496 37.549 38.000 0.076 0.000 1.067 71 I HN 0.225 nan 8.210 nan 0.000 0.413 72 D N 1.113 121.543 120.400 0.049 0.000 2.126 72 D HA -0.255 4.387 4.640 0.003 0.000 0.190 72 D C 2.302 178.622 176.300 0.033 0.000 1.001 72 D CA 1.977 56.006 54.000 0.048 0.000 0.841 72 D CB -0.435 40.392 40.800 0.045 0.000 0.949 72 D HN 0.386 nan 8.370 nan 0.000 0.446 73 A N 1.260 124.091 122.820 0.019 0.000 1.883 73 A HA -0.087 4.235 4.320 0.003 0.000 0.217 73 A C 2.384 179.968 177.584 -0.000 0.000 1.186 73 A CA 2.597 54.641 52.037 0.012 0.000 0.624 73 A CB -0.818 18.185 19.000 0.005 0.000 0.822 73 A HN 0.263 nan 8.150 nan 0.000 0.444 74 A N -0.665 122.146 122.820 -0.014 0.000 1.908 74 A HA -0.041 4.281 4.320 0.003 0.000 0.218 74 A C 2.256 179.808 177.584 -0.054 0.000 1.181 74 A CA 1.929 53.945 52.037 -0.034 0.000 0.627 74 A CB -0.954 18.021 19.000 -0.042 0.000 0.818 74 A HN 0.408 nan 8.150 nan 0.000 0.445 75 V N -0.321 119.571 119.914 -0.038 0.000 2.307 75 V HA -0.220 3.902 4.120 0.003 0.000 0.245 75 V C 3.064 179.135 176.094 -0.038 0.000 1.045 75 V CA 1.905 64.154 62.300 -0.085 0.000 1.024 75 V CB -1.172 30.647 31.823 -0.006 0.000 0.651 75 V HN 0.625 nan 8.190 nan 0.000 0.449 76 A N -0.140 122.719 122.820 0.065 0.000 1.902 76 A HA -0.193 4.129 4.320 0.003 0.000 0.217 76 A C 2.172 179.798 177.584 0.071 0.000 1.181 76 A CA 1.954 54.066 52.037 0.126 0.000 0.623 76 A CB -0.575 18.473 19.000 0.080 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 I N -0.729 119.846 120.570 0.007 0.000 2.163 77 I HA -0.322 3.850 4.170 0.003 0.000 0.243 77 I C 2.769 178.860 176.117 -0.043 0.000 1.085 77 I CA 1.897 63.187 61.300 -0.016 0.000 1.347 77 I CB -0.292 37.692 38.000 -0.026 0.000 1.044 77 I HN 0.462 nan 8.210 nan 0.000 0.408 78 Q N 1.005 120.736 119.800 -0.116 0.000 2.061 78 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 78 Q C 2.000 177.902 176.000 -0.163 0.000 0.984 78 Q CA 2.151 57.838 55.803 -0.193 0.000 0.846 78 Q CB -0.417 28.122 28.738 -0.331 0.000 0.902 78 Q HN 0.397 nan 8.270 nan 0.000 0.421 79 F N 0.119 120.019 119.950 -0.083 0.000 2.161 79 F HA -0.095 4.434 4.527 0.003 0.000 0.300 79 F C 2.316 178.140 175.800 0.041 0.000 1.089 79 F CA 1.112 59.064 58.000 -0.079 0.000 1.282 79 F CB -1.080 37.780 39.000 -0.234 0.000 1.010 79 F HN 0.243 nan 8.300 nan 0.000 0.485 80 A N 0.103 123.015 122.820 0.154 0.000 1.898 80 A HA -0.106 4.216 4.320 0.003 0.000 0.216 80 A C 2.269 179.810 177.584 -0.071 0.000 1.181 80 A CA 1.305 53.356 52.037 0.024 0.000 0.620 80 A CB -1.087 17.896 19.000 -0.029 0.000 0.819 80 A HN 0.369 nan 8.150 nan 0.000 0.442 81 L N -0.097 121.096 121.223 -0.050 0.000 2.083 81 L HA -0.208 4.134 4.340 0.003 0.000 0.209 81 L C 2.526 179.386 176.870 -0.017 0.000 1.083 81 L CA 1.322 56.124 54.840 -0.063 0.000 0.752 81 L CB -0.638 41.401 42.059 -0.034 0.000 0.899 81 L HN 0.453 nan 8.230 nan 0.000 0.433 82 N N 0.156 118.894 118.700 0.062 0.000 2.149 82 N HA -0.155 4.587 4.740 0.003 0.000 0.188 82 N C 1.619 177.203 175.510 0.122 0.000 1.019 82 N CA 1.471 54.607 53.050 0.143 0.000 0.857 82 N CB 0.046 38.730 38.487 0.328 0.000 0.997 82 N HN 0.124 nan 8.380 nan 0.000 0.426 83 V N -0.206 119.752 119.914 0.073 0.000 2.426 83 V HA -0.078 4.044 4.120 0.003 0.000 0.242 83 V C 2.352 178.404 176.094 -0.069 0.000 1.036 83 V CA 2.050 64.354 62.300 0.007 0.000 1.044 83 V CB -0.707 31.097 31.823 -0.031 0.000 0.688 83 V HN 0.559 nan 8.190 nan 0.000 0.462 84 T N -2.376 111.952 114.554 -0.377 0.000 3.044 84 T HA 0.036 4.388 4.350 0.003 0.000 0.255 84 T C 1.022 175.576 174.700 -0.244 0.000 1.073 84 T CA 0.595 62.218 62.100 -0.795 0.000 1.125 84 T CB 0.127 68.073 68.868 -1.538 0.000 0.908 84 T HN 0.459 nan 8.240 nan 0.000 0.480 85 E N 2.267 122.405 120.200 -0.103 0.000 3.659 85 E HA 0.230 4.582 4.350 0.003 0.000 0.217 85 E C -1.911 174.719 176.600 0.050 0.000 1.141 85 E CA -2.077 54.351 56.400 0.046 0.000 1.340 85 E CB 1.136 30.868 29.700 0.053 0.000 1.295 85 E HN 0.271 nan 8.360 nan 0.000 0.434 86 P HA -0.120 nan 4.420 nan 0.000 0.229 86 P C 1.388 178.694 177.300 0.010 0.000 1.160 86 P CA 0.529 63.692 63.100 0.105 0.000 0.777 86 P CB -0.077 31.783 31.700 0.266 0.000 0.814 87 M N -3.763 115.803 119.600 -0.057 0.000 2.558 87 M HA 0.128 4.610 4.480 0.003 0.000 0.255 87 M C 1.075 177.310 176.300 -0.108 0.000 1.113 87 M CA 1.413 56.624 55.300 -0.148 0.000 1.097 87 M CB -0.951 31.522 32.600 -0.213 0.000 1.426 87 M HN -0.131 nan 8.290 nan 0.000 0.488 88 M N 0.715 120.285 119.600 -0.049 0.000 2.571 88 M HA 0.271 4.753 4.480 0.003 0.000 0.259 88 M C 0.469 176.756 176.300 -0.023 0.000 1.205 88 M CA 0.480 55.759 55.300 -0.035 0.000 1.138 88 M CB 0.064 32.657 32.600 -0.011 0.000 1.329 88 M HN 0.570 nan 8.290 nan 0.000 0.503 89 S N -1.542 114.150 115.700 -0.012 0.000 2.627 89 S HA 0.767 5.239 4.470 0.003 0.000 0.268 89 S C -0.366 174.240 174.600 0.010 0.000 1.130 89 S CA -0.075 58.120 58.200 -0.010 0.000 0.819 89 S CB 1.392 64.581 63.200 -0.019 0.000 1.100 89 S HN 0.579 nan 8.310 nan 0.000 0.465 90 G N 0.430 109.231 108.800 0.002 0.000 2.356 90 G HA2 0.295 4.257 3.960 0.003 0.000 0.266 90 G HA3 0.295 4.257 3.960 0.003 0.000 0.266 90 G C 0.290 175.191 174.900 0.002 0.000 1.312 90 G CA -0.200 44.914 45.100 0.024 0.000 0.922 90 G HN 1.815 nan 8.290 nan 0.000 0.480 91 I N -0.474 120.130 120.570 0.056 0.000 3.291 91 I HA 0.305 4.477 4.170 0.003 0.000 0.279 91 I C 2.052 178.202 176.117 0.056 0.000 1.294 91 I CA 1.249 62.519 61.300 -0.051 0.000 1.428 91 I CB -0.266 37.709 38.000 -0.042 0.000 1.070 91 I HN 0.612 nan 8.210 nan 0.000 0.478 92 G N 1.416 110.327 108.800 0.184 0.000 2.564 92 G HA2 0.108 4.070 3.960 0.003 0.000 0.217 92 G HA3 0.108 4.070 3.960 0.003 0.000 0.217 92 G C 0.693 175.636 174.900 0.071 0.000 1.120 92 G CA 0.715 45.912 45.100 0.162 0.000 0.752 92 G HN 0.644 nan 8.290 nan 0.000 0.558 93 G N -1.835 106.970 108.800 0.010 0.000 3.195 93 G HA2 0.691 4.653 3.960 0.003 0.000 0.217 93 G HA3 0.691 4.653 3.960 0.003 0.000 0.217 93 G C -0.430 174.432 174.900 -0.063 0.000 1.166 93 G CA -0.028 45.060 45.100 -0.020 0.000 0.812 93 G HN 0.802 nan 8.290 nan 0.000 0.617 94 G N -2.548 106.209 108.800 -0.072 0.000 2.649 94 G HA2 0.754 4.716 3.960 0.003 0.000 0.290 94 G HA3 0.754 4.716 3.960 0.003 0.000 0.290 94 G C -0.656 174.162 174.900 -0.138 0.000 1.426 94 G CA 0.426 45.458 45.100 -0.113 0.000 0.794 94 G HN 1.637 nan 8.290 nan 0.000 0.483 95 G N -1.731 106.934 108.800 -0.226 0.000 2.619 95 G HA2 0.628 4.590 3.960 0.003 0.000 0.305 95 G HA3 0.628 4.590 3.960 0.003 0.000 0.305 95 G C -2.141 172.494 174.900 -0.443 0.000 1.330 95 G CA -0.693 44.272 45.100 -0.225 0.000 0.789 95 G HN 0.581 nan 8.290 nan 0.000 0.487 96 F N 0.691 120.647 119.950 0.010 0.000 2.496 96 F HA 0.573 5.102 4.527 0.003 0.000 0.341 96 F C 0.257 176.056 175.800 -0.003 0.000 1.134 96 F CA -0.566 57.441 58.000 0.011 0.000 0.968 96 F CB 2.413 41.417 39.000 0.006 0.000 1.205 96 F HN 0.285 nan 8.300 nan 0.000 0.436 97 M N 6.417 126.101 119.600 0.140 0.000 2.044 97 M HA 0.453 4.935 4.480 0.003 0.000 0.333 97 M C -1.243 175.103 176.300 0.075 0.000 1.004 97 M CA -0.511 54.836 55.300 0.077 0.000 0.954 97 M CB 1.077 33.706 32.600 0.048 0.000 1.468 97 M HN 0.757 nan 8.290 nan 0.000 0.414 98 M N 6.189 125.809 119.600 0.034 0.000 2.144 98 M HA 0.485 4.967 4.480 0.003 0.000 0.356 98 M C -1.865 174.398 176.300 -0.063 0.000 1.217 98 M CA -0.373 54.927 55.300 -0.000 0.000 1.087 98 M CB 0.816 33.396 32.600 -0.033 0.000 1.609 98 M HN 0.520 nan 8.290 nan 0.000 0.467 99 V N 6.280 126.129 119.914 -0.107 0.000 2.483 99 V HA 0.321 4.443 4.120 0.003 0.000 0.297 99 V C -1.328 174.652 176.094 -0.191 0.000 1.027 99 V CA -0.722 61.397 62.300 -0.302 0.000 0.855 99 V CB 1.417 32.734 31.823 -0.842 0.000 0.995 99 V HN 0.777 nan 8.190 nan 0.000 0.424 100 Y N 3.986 124.149 120.300 -0.229 0.000 2.330 100 Y HA 0.619 5.171 4.550 0.003 0.000 0.336 100 Y C -0.259 175.529 175.900 -0.187 0.000 1.036 100 Y CA -0.475 57.546 58.100 -0.132 0.000 1.125 100 Y CB 1.435 39.864 38.460 -0.051 0.000 1.194 100 Y HN 0.705 nan 8.280 nan 0.000 0.469 101 D N 4.066 123.924 120.400 -0.903 0.000 2.414 101 D HA 0.223 4.865 4.640 0.003 0.000 0.232 101 D C 0.769 176.680 176.300 -0.648 0.000 1.070 101 D CA -0.199 53.480 54.000 -0.536 0.000 0.839 101 D CB 1.643 42.355 40.800 -0.146 0.000 1.079 101 D HN 0.939 nan 8.370 nan 0.000 0.521 102 G N 2.837 111.429 108.800 -0.347 0.000 2.534 102 G HA2 -0.159 3.803 3.960 0.003 0.000 0.217 102 G HA3 -0.159 3.803 3.960 0.003 0.000 0.217 102 G C 1.468 176.325 174.900 -0.072 0.000 1.128 102 G CA 1.199 46.203 45.100 -0.160 0.000 0.784 102 G HN 0.609 nan 8.290 nan 0.000 0.542 103 K N 0.517 120.881 120.400 -0.060 0.000 2.021 103 K HA 0.012 4.334 4.320 0.003 0.000 0.205 103 K C 2.590 179.174 176.600 -0.027 0.000 1.047 103 K CA 1.998 58.275 56.287 -0.016 0.000 0.943 103 K CB -1.357 31.155 32.500 0.020 0.000 0.725 103 K HN 0.465 nan 8.250 nan 0.000 0.439 104 T N -2.288 112.237 114.554 -0.047 0.000 3.057 104 T HA 0.077 4.429 4.350 0.003 0.000 0.254 104 T C 0.614 175.286 174.700 -0.047 0.000 1.094 104 T CA 0.707 62.793 62.100 -0.024 0.000 1.088 104 T CB 0.015 68.890 68.868 0.012 0.000 0.934 104 T HN 0.450 nan 8.240 nan 0.000 0.497 105 K N 1.062 121.374 120.400 -0.147 0.000 3.130 105 K HA -0.131 4.191 4.320 0.003 0.000 0.282 105 K C -0.992 175.572 176.600 -0.060 0.000 1.145 105 K CA 0.891 57.083 56.287 -0.160 0.000 0.831 105 K CB -2.410 30.145 32.500 0.092 0.000 1.226 105 K HN 0.534 nan 8.250 nan 0.000 0.478 106 D N 0.972 121.315 120.400 -0.094 0.000 2.225 106 D HA 0.301 4.943 4.640 0.003 0.000 0.249 106 D C 0.113 176.465 176.300 0.088 0.000 1.052 106 D CA 0.019 54.057 54.000 0.064 0.000 0.909 106 D CB 1.143 41.998 40.800 0.092 0.000 1.186 106 D HN -0.080 nan 8.370 nan 0.000 0.431 107 T N 0.525 115.236 114.554 0.262 0.000 2.797 107 T HA 0.543 4.895 4.350 0.003 0.000 0.279 107 T C 0.173 175.003 174.700 0.217 0.000 0.991 107 T CA -0.602 61.653 62.100 0.258 0.000 0.979 107 T CB 1.496 70.580 68.868 0.360 0.000 0.943 107 T HN 0.395 nan 8.240 nan 0.000 0.444 108 T N 1.674 116.338 114.554 0.183 0.000 2.883 108 T HA 0.757 5.109 4.350 0.003 0.000 0.301 108 T C -1.466 173.342 174.700 0.179 0.000 1.158 108 T CA -0.793 61.431 62.100 0.207 0.000 1.007 108 T CB 0.963 70.001 68.868 0.283 0.000 1.186 108 T HN 0.458 nan 8.240 nan 0.000 0.499 109 I N 3.359 124.030 120.570 0.168 0.000 2.418 109 I HA 0.413 4.585 4.170 0.003 0.000 0.287 109 I C -0.395 175.827 176.117 0.176 0.000 1.008 109 I CA -1.135 60.262 61.300 0.161 0.000 1.104 109 I CB 1.833 39.922 38.000 0.149 0.000 1.264 109 I HN 0.533 nan 8.210 nan 0.000 0.438 110 I N 5.114 125.791 120.570 0.179 0.000 2.347 110 I HA 0.104 4.276 4.170 0.003 0.000 0.294 110 I C 0.116 176.281 176.117 0.081 0.000 1.090 110 I CA 0.045 61.422 61.300 0.128 0.000 1.314 110 I CB 0.117 38.200 38.000 0.137 0.000 1.423 110 I HN 0.534 nan 8.210 nan 0.000 0.503 111 D N 5.305 125.740 120.400 0.058 0.000 2.428 111 D HA 0.138 4.780 4.640 0.003 0.000 0.221 111 D C 0.636 176.878 176.300 -0.096 0.000 1.123 111 D CA -0.217 53.761 54.000 -0.037 0.000 0.869 111 D CB 0.940 41.806 40.800 0.109 0.000 1.032 111 D HN 0.484 nan 8.370 nan 0.000 0.506 112 S N 3.060 118.654 115.700 -0.177 0.000 2.573 112 S HA 0.177 4.649 4.470 0.003 0.000 0.244 112 S C 0.762 175.311 174.600 -0.085 0.000 0.984 112 S CA -0.840 57.338 58.200 -0.036 0.000 1.001 112 S CB 0.110 63.291 63.200 -0.031 0.000 0.788 112 S HN 0.287 nan 8.310 nan 0.000 0.456 113 R N 2.376 122.741 120.500 -0.226 0.000 2.623 113 R HA 0.204 4.546 4.340 0.003 0.000 0.271 113 R C -0.309 176.032 176.300 0.069 0.000 1.043 113 R CA 0.174 56.170 56.100 -0.174 0.000 1.083 113 R CB -0.070 30.114 30.300 -0.193 0.000 0.974 113 R HN 0.370 nan 8.270 nan 0.000 0.436 114 E N 2.597 122.826 120.200 0.048 0.000 2.392 114 E HA 0.181 4.533 4.350 0.003 0.000 0.259 114 E C -0.212 176.491 176.600 0.171 0.000 1.108 114 E CA 0.110 56.562 56.400 0.087 0.000 0.916 114 E CB 0.553 30.270 29.700 0.029 0.000 0.989 114 E HN 0.345 nan 8.360 nan 0.000 0.432 115 R N 0.806 121.444 120.500 0.229 0.000 2.589 115 R HA 0.563 4.905 4.340 0.003 0.000 0.293 115 R C -0.630 175.744 176.300 0.124 0.000 0.963 115 R CA -1.021 55.197 56.100 0.197 0.000 0.905 115 R CB 1.815 32.288 30.300 0.289 0.000 1.144 115 R HN 0.598 nan 8.270 nan 0.000 0.459 116 A N 4.502 127.362 122.820 0.067 0.000 2.462 116 A HA 0.304 4.626 4.320 0.003 0.000 0.243 116 A C -1.801 175.819 177.584 0.060 0.000 1.076 116 A CA -0.894 51.166 52.037 0.039 0.000 0.773 116 A CB -0.388 18.599 19.000 -0.021 0.000 1.010 116 A HN 0.395 nan 8.150 nan 0.000 0.493 117 P HA 0.211 nan 4.420 nan 0.000 0.272 117 P C 0.820 178.147 177.300 0.045 0.000 1.254 117 P CA 0.434 63.569 63.100 0.059 0.000 0.795 117 P CB 0.594 32.318 31.700 0.041 0.000 1.022 118 A N 0.254 123.105 122.820 0.051 0.000 1.929 118 A HA 0.207 4.529 4.320 0.003 0.000 0.216 118 A C 1.752 179.353 177.584 0.028 0.000 1.176 118 A CA 2.083 54.148 52.037 0.048 0.000 0.628 118 A CB -1.514 17.519 19.000 0.055 0.000 0.816 118 A HN 0.741 nan 8.150 nan 0.000 0.444 119 G N -0.762 108.047 108.800 0.014 0.000 5.306 119 G HA2 -0.054 3.908 3.960 0.003 0.000 0.318 119 G HA3 -0.054 3.908 3.960 0.003 0.000 0.318 119 G C 0.843 175.729 174.900 -0.023 0.000 1.413 119 G CA 0.901 46.001 45.100 0.001 0.000 0.981 119 G HN 1.807 nan 8.290 nan 0.000 0.788 120 A N 0.831 123.631 122.820 -0.033 0.000 2.351 120 A HA 0.756 5.078 4.320 0.003 0.000 0.257 120 A C 0.674 178.210 177.584 -0.079 0.000 1.087 120 A CA 1.502 53.492 52.037 -0.079 0.000 0.798 120 A CB 0.469 19.419 19.000 -0.084 0.000 1.033 120 A HN 2.174 nan 8.150 nan 0.000 0.488 121 T N -1.307 113.176 114.554 -0.120 0.000 2.906 121 T HA 0.599 4.951 4.350 0.003 0.000 0.295 121 T C -2.426 172.206 174.700 -0.113 0.000 1.061 121 T CA -1.535 60.511 62.100 -0.090 0.000 1.000 121 T CB 1.581 70.406 68.868 -0.071 0.000 1.103 121 T HN 0.236 nan 8.240 nan 0.000 0.486 122 P HA -0.061 nan 4.420 nan 0.000 0.218 122 P C 0.690 177.964 177.300 -0.045 0.000 1.146 122 P CA 1.140 64.215 63.100 -0.042 0.000 0.813 122 P CB -0.015 31.682 31.700 -0.005 0.000 0.778 123 D N -1.142 119.225 120.400 -0.055 0.000 2.388 123 D HA -0.012 4.630 4.640 0.003 0.000 0.221 123 D C 1.385 177.633 176.300 -0.087 0.000 1.133 123 D CA -0.107 53.870 54.000 -0.038 0.000 0.831 123 D CB -1.133 39.660 40.800 -0.012 0.000 0.962 123 D HN 0.262 nan 8.370 nan 0.000 0.502 124 M N -1.890 117.579 119.600 -0.219 0.000 2.358 124 M HA 0.052 4.534 4.480 0.003 0.000 0.264 124 M C 0.187 176.305 176.300 -0.303 0.000 1.064 124 M CA 1.070 56.178 55.300 -0.319 0.000 1.093 124 M CB -0.473 31.849 32.600 -0.464 0.000 1.401 124 M HN -0.171 nan 8.290 nan 0.000 0.440 125 F N 0.922 120.883 119.950 0.019 0.000 2.693 125 F HA 0.406 4.937 4.527 0.006 0.000 0.303 125 F C -0.014 175.801 175.800 0.024 0.000 1.097 125 F CA -0.768 57.245 58.000 0.022 0.000 1.330 125 F CB -0.202 38.818 39.000 0.032 0.000 1.067 125 F HN 0.054 nan 8.300 nan 0.000 0.565 126 L N 1.029 122.335 121.223 0.138 0.000 2.307 126 L HA 0.272 4.614 4.340 0.003 0.000 0.282 126 L C 0.410 177.320 176.870 0.066 0.000 1.051 126 L CA -0.981 53.915 54.840 0.094 0.000 0.804 126 L CB 0.551 42.646 42.059 0.061 0.000 1.197 126 L HN 0.091 nan 8.230 nan 0.000 0.431 127 D N 1.646 122.082 120.400 0.060 0.000 2.325 127 D HA 0.384 5.026 4.640 0.003 0.000 0.262 127 D C 0.381 176.698 176.300 0.030 0.000 1.263 127 D CA 0.032 54.058 54.000 0.043 0.000 1.020 127 D CB 0.109 40.932 40.800 0.039 0.000 1.117 127 D HN 0.540 nan 8.370 nan 0.000 0.545 131 K N 0.749 121.171 120.400 0.037 0.000 2.306 131 K HA 0.908 5.230 4.320 0.003 0.000 0.236 131 K C 0.298 176.933 176.600 0.057 0.000 1.013 131 K CA -0.668 55.645 56.287 0.043 0.000 0.857 131 K CB 2.130 34.650 32.500 0.034 0.000 1.214 131 K HN 0.762 nan 8.250 nan 0.000 0.449 132 A N 2.142 125.001 122.820 0.065 0.000 2.492 132 A HA 0.245 4.567 4.320 0.003 0.000 0.254 132 A C 0.105 177.738 177.584 0.081 0.000 1.091 132 A CA -0.618 51.473 52.037 0.088 0.000 0.768 132 A CB -0.688 18.363 19.000 0.084 0.000 1.028 132 A HN 0.697 nan 8.150 nan 0.000 0.498 133 I N 4.193 124.822 120.570 0.098 0.000 2.828 133 I HA -0.022 4.150 4.170 0.003 0.000 0.292 133 I C -1.769 174.384 176.117 0.059 0.000 1.206 133 I CA -0.798 60.548 61.300 0.077 0.000 1.420 133 I CB 0.194 38.253 38.000 0.098 0.000 1.368 133 I HN 0.450 nan 8.210 nan 0.000 0.556 134 P HA -0.128 nan 4.420 nan 0.000 0.261 134 P C 0.503 177.843 177.300 0.066 0.000 1.173 134 P CA 0.172 63.309 63.100 0.062 0.000 0.760 134 P CB 0.346 32.072 31.700 0.043 0.000 0.783 135 F N 3.953 123.875 119.950 -0.047 0.000 2.085 135 F HA -0.321 4.207 4.527 0.002 0.000 0.299 135 F C 2.309 178.075 175.800 -0.058 0.000 1.096 135 F CA 2.711 60.667 58.000 -0.074 0.000 1.227 135 F CB -0.775 38.184 39.000 -0.068 0.000 0.983 135 F HN 0.354 nan 8.300 nan 0.000 0.482 136 S N -0.287 115.401 115.700 -0.021 0.000 2.423 136 S HA -0.096 4.376 4.470 0.003 0.000 0.231 136 S C 1.999 176.521 174.600 -0.130 0.000 1.014 136 S CA 1.194 59.341 58.200 -0.088 0.000 0.965 136 S CB -0.985 62.234 63.200 0.032 0.000 0.785 136 S HN 0.583 nan 8.310 nan 0.000 0.495 137 E N 1.815 121.960 120.200 -0.092 0.000 2.076 137 E HA 0.099 4.451 4.350 0.003 0.000 0.190 137 E C 1.956 178.486 176.600 -0.117 0.000 0.979 137 E CA 0.930 57.287 56.400 -0.072 0.000 0.807 137 E CB -0.973 nan 29.700 nan 0.000 0.761 137 E HN 0.677 nan 8.360 nan 0.000 0.454 138 R N -0.081 120.313 120.500 -0.176 0.000 2.196 138 R HA -0.203 4.139 4.340 0.003 0.000 0.259 138 R C 2.429 178.565 176.300 -0.273 0.000 1.154 138 R CA 2.353 58.306 56.100 -0.246 0.000 0.976 138 R CB -0.777 29.286 30.300 -0.394 0.000 0.888 138 R HN 0.544 nan 8.270 nan 0.000 0.453 139 V N -4.746 114.953 119.914 -0.359 0.000 3.541 139 V HA 0.117 4.239 4.120 0.003 0.000 0.267 139 V C 1.259 177.232 176.094 -0.201 0.000 1.213 139 V CA 1.624 63.676 62.300 -0.413 0.000 1.149 139 V CB 0.873 32.370 31.823 -0.543 0.000 0.822 139 V HN 0.236 nan 8.190 nan 0.000 0.462 140 T N -1.134 113.348 114.554 -0.119 0.000 3.046 140 T HA 0.243 4.595 4.350 0.003 0.000 0.270 140 T C 0.604 175.306 174.700 0.003 0.000 0.920 140 T CA -0.262 61.798 62.100 -0.066 0.000 0.874 140 T CB 0.168 69.008 68.868 -0.046 0.000 1.214 140 T HN 0.306 nan 8.240 nan 0.000 0.536 141 K N 0.880 121.295 120.400 0.025 0.000 2.087 141 K HA 0.530 4.852 4.320 0.003 0.000 0.255 141 K C 1.361 178.025 176.600 0.107 0.000 0.988 141 K CA -0.264 56.085 56.287 0.104 0.000 0.915 141 K CB 0.816 33.394 32.500 0.130 0.000 1.043 141 K HN 0.132 nan 8.250 nan 0.000 0.457 142 G N 0.220 109.112 108.800 0.153 0.000 2.679 142 G HA2 -0.181 3.781 3.960 0.003 0.000 0.212 142 G HA3 -0.181 3.781 3.960 0.003 0.000 0.212 142 G C 1.194 176.151 174.900 0.095 0.000 1.137 142 G CA 0.953 46.127 45.100 0.122 0.000 0.787 142 G HN 0.677 nan 8.290 nan 0.000 0.534 143 T N -1.384 113.238 114.554 0.113 0.000 2.962 143 T HA 0.172 4.524 4.350 0.003 0.000 0.270 143 T C 2.389 177.219 174.700 0.218 0.000 1.088 143 T CA 1.237 63.398 62.100 0.101 0.000 1.127 143 T CB -0.098 68.798 68.868 0.047 0.000 0.883 143 T HN 0.238 nan 8.240 nan 0.000 0.493 144 A N 1.058 124.030 122.820 0.253 0.000 2.167 144 A HA 0.398 4.720 4.320 0.003 0.000 0.214 144 A C 1.091 178.747 177.584 0.119 0.000 1.151 144 A CA 0.001 52.170 52.037 0.221 0.000 0.735 144 A CB -0.432 18.597 19.000 0.050 0.000 0.802 144 A HN 0.444 nan 8.150 nan 0.000 0.467 145 V N 1.056 121.020 119.914 0.084 0.000 2.427 145 V HA 0.456 4.578 4.120 0.003 0.000 0.268 145 V C 0.998 177.126 176.094 0.056 0.000 1.046 145 V CA -0.213 62.114 62.300 0.044 0.000 0.970 145 V CB 0.445 32.273 31.823 0.009 0.000 1.001 145 V HN 0.366 nan 8.190 nan 0.000 0.476 146 G N 3.502 112.335 108.800 0.055 0.000 2.448 146 G HA2 0.450 4.412 3.960 0.003 0.000 0.285 146 G HA3 0.450 4.412 3.960 0.003 0.000 0.285 146 G C -0.286 174.642 174.900 0.047 0.000 1.176 146 G CA -0.582 44.554 45.100 0.060 0.000 0.852 146 G HN 0.571 nan 8.290 nan 0.000 0.530 147 V N 3.520 123.471 119.914 0.062 0.000 2.458 147 V HA 0.058 4.180 4.120 0.003 0.000 0.287 147 V C -1.680 174.354 176.094 -0.101 0.000 1.009 147 V CA -0.663 61.664 62.300 0.045 0.000 1.091 147 V CB 0.742 32.646 31.823 0.135 0.000 0.960 147 V HN 0.519 nan 8.190 nan 0.000 0.476 148 P HA 0.160 nan 4.420 nan 0.000 0.267 148 P C 0.804 177.902 177.300 -0.336 0.000 1.205 148 P CA 0.305 63.360 63.100 -0.074 0.000 0.765 148 P CB 0.920 32.715 31.700 0.159 0.000 0.828 149 G N 1.553 110.137 108.800 -0.361 0.000 2.850 149 G HA2 -0.060 3.902 3.960 0.003 0.000 0.211 149 G HA3 -0.060 3.902 3.960 0.003 0.000 0.211 149 G C 1.241 176.083 174.900 -0.097 0.000 1.124 149 G CA 0.196 45.097 45.100 -0.333 0.000 0.769 149 G HN 0.334 nan 8.290 nan 0.000 0.535 150 T N 1.621 116.086 114.554 -0.148 0.000 2.653 150 T HA -0.207 4.145 4.350 0.003 0.000 0.268 150 T C 2.238 176.827 174.700 -0.186 0.000 1.035 150 T CA 1.537 63.540 62.100 -0.162 0.000 1.154 150 T CB -0.199 68.563 68.868 -0.176 0.000 0.862 150 T HN 0.154 nan 8.240 nan 0.000 0.441 151 L N 0.921 121.997 121.223 -0.244 0.000 2.046 151 L HA 0.020 4.362 4.340 0.003 0.000 0.208 151 L C 2.286 179.140 176.870 -0.027 0.000 1.077 151 L CA 1.834 56.553 54.840 -0.202 0.000 0.747 151 L CB -0.484 41.342 42.059 -0.389 0.000 0.896 151 L HN 0.004 nan 8.230 nan 0.000 0.432 152 K N -0.185 120.251 120.400 0.060 0.000 2.063 152 K HA -0.097 4.225 4.320 0.003 0.000 0.208 152 K C 1.986 178.585 176.600 -0.002 0.000 1.048 152 K CA 1.554 57.844 56.287 0.005 0.000 0.928 152 K CB -1.031 31.454 32.500 -0.025 0.000 0.713 152 K HN 0.446 nan 8.250 nan 0.000 0.442 153 G N 0.518 109.318 108.800 -0.001 0.000 2.421 153 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 153 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 153 G C 1.484 176.369 174.900 -0.026 0.000 1.171 153 G CA 1.001 46.093 45.100 -0.013 0.000 0.775 153 G HN 0.276 nan 8.290 nan 0.000 0.543 154 L N 0.152 121.329 121.223 -0.077 0.000 2.012 154 L HA -0.098 4.244 4.340 0.003 0.000 0.210 154 L C 2.785 179.645 176.870 -0.018 0.000 1.073 154 L CA 1.743 56.527 54.840 -0.092 0.000 0.748 154 L CB -0.473 41.443 42.059 -0.238 0.000 0.891 154 L HN 0.384 nan 8.230 nan 0.000 0.431 155 E N 0.486 120.682 120.200 -0.007 0.000 2.051 155 E HA -0.302 4.050 4.350 0.003 0.000 0.192 155 E C 2.045 178.637 176.600 -0.013 0.000 0.991 155 E CA 1.558 57.962 56.400 0.008 0.000 0.799 155 E CB 0.097 29.806 29.700 0.015 0.000 0.748 155 E HN 0.379 nan 8.360 nan 0.000 0.449 156 E N 0.533 120.717 120.200 -0.026 0.000 2.058 156 E HA -0.189 4.163 4.350 0.003 0.000 0.194 156 E C 1.799 178.359 176.600 -0.067 0.000 0.997 156 E CA 1.684 58.050 56.400 -0.058 0.000 0.801 156 E CB -0.383 29.286 29.700 -0.053 0.000 0.746 156 E HN 0.349 nan 8.360 nan 0.000 0.450 157 A N 0.489 123.330 122.820 0.036 0.000 1.908 157 A HA -0.152 4.170 4.320 0.003 0.000 0.218 157 A C 2.332 180.009 177.584 0.155 0.000 1.181 157 A CA 1.559 53.712 52.037 0.194 0.000 0.627 157 A CB -0.764 18.385 19.000 0.248 0.000 0.818 157 A HN 0.363 nan 8.150 nan 0.000 0.445 158 L N -0.930 120.339 121.223 0.076 0.000 2.093 158 L HA -0.173 4.169 4.340 0.003 0.000 0.208 158 L C 2.369 179.241 176.870 0.002 0.000 1.085 158 L CA 1.681 56.559 54.840 0.063 0.000 0.755 158 L CB -0.559 41.530 42.059 0.051 0.000 0.904 158 L HN 0.470 nan 8.230 nan 0.000 0.435 159 D N 0.247 120.615 120.400 -0.053 0.000 2.097 159 D HA -0.201 4.441 4.640 0.003 0.000 0.195 159 D C 2.182 178.366 176.300 -0.192 0.000 0.989 159 D CA 1.434 55.373 54.000 -0.102 0.000 0.827 159 D CB 0.205 40.940 40.800 -0.108 0.000 0.966 159 D HN 0.100 nan 8.370 nan 0.000 0.456 160 K N -1.075 119.112 120.400 -0.356 0.000 2.062 160 K HA -0.061 4.261 4.320 0.003 0.000 0.205 160 K C 1.137 177.373 176.600 -0.605 0.000 1.051 160 K CA 1.009 56.863 56.287 -0.720 0.000 0.941 160 K CB 0.081 31.654 32.500 -1.545 0.000 0.719 160 K HN 0.369 nan 8.250 nan 0.000 0.440 161 W N -0.076 121.215 121.300 -0.014 0.000 2.355 161 W HA 0.266 4.928 4.660 0.003 0.000 0.303 161 W C 0.500 177.014 176.519 -0.009 0.000 0.939 161 W CA -0.489 56.847 57.345 -0.015 0.000 1.377 161 W CB -0.416 29.034 29.460 -0.017 0.000 1.048 161 W HN -0.084 nan 8.180 nan 0.000 0.542 162 G N 1.405 110.312 108.800 0.177 0.000 2.432 162 G HA2 0.227 4.189 3.960 0.003 0.000 0.239 162 G HA3 0.227 4.189 3.960 0.003 0.000 0.239 162 G C 0.881 175.830 174.900 0.081 0.000 1.291 162 G CA 0.937 46.108 45.100 0.117 0.000 0.863 162 G HN 0.038 nan 8.290 nan 0.000 0.560 163 T N -1.283 113.313 114.554 0.069 0.000 3.043 163 T HA 0.374 4.726 4.350 0.003 0.000 0.272 163 T C 0.756 175.478 174.700 0.037 0.000 0.990 163 T CA -0.356 61.773 62.100 0.048 0.000 0.897 163 T CB 0.405 69.301 68.868 0.046 0.000 1.111 163 T HN 0.373 nan 8.240 nan 0.000 0.529 164 R N 1.868 122.392 120.500 0.040 0.000 2.750 164 R HA 0.642 4.984 4.340 0.003 0.000 0.281 164 R C -0.259 176.059 176.300 0.031 0.000 0.972 164 R CA -0.363 55.755 56.100 0.031 0.000 0.912 164 R CB 1.880 32.198 30.300 0.030 0.000 1.187 164 R HN 0.348 nan 8.270 nan 0.000 0.464 165 S N 1.910 117.621 115.700 0.019 0.000 2.585 165 S HA 0.035 4.507 4.470 0.003 0.000 0.273 165 S C 1.317 175.927 174.600 0.016 0.000 1.339 165 S CA -0.539 57.670 58.200 0.015 0.000 1.028 165 S CB 0.751 63.953 63.200 0.003 0.000 0.906 165 S HN 0.808 nan 8.310 nan 0.000 0.528 166 M N 1.885 121.499 119.600 0.023 0.000 2.108 166 M HA -0.226 4.256 4.480 0.003 0.000 0.257 166 M C 1.999 178.259 176.300 -0.067 0.000 1.071 166 M CA 1.896 57.207 55.300 0.020 0.000 1.093 166 M CB -0.454 32.168 32.600 0.036 0.000 1.345 166 M HN 0.838 nan 8.290 nan 0.000 0.403 167 K N -0.235 120.129 120.400 -0.060 0.000 2.052 167 K HA -0.284 4.038 4.320 0.003 0.000 0.215 167 K C 1.922 178.478 176.600 -0.074 0.000 1.053 167 K CA 2.429 58.670 56.287 -0.076 0.000 0.934 167 K CB -0.501 31.973 32.500 -0.043 0.000 0.717 167 K HN 0.585 nan 8.250 nan 0.000 0.450 168 Q N 0.181 119.957 119.800 -0.039 0.000 2.050 168 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 168 Q C 2.079 178.060 176.000 -0.032 0.000 0.980 168 Q CA 1.034 56.821 55.803 -0.026 0.000 0.840 168 Q CB -0.032 28.703 28.738 -0.005 0.000 0.898 168 Q HN 0.141 nan 8.270 nan 0.000 0.424 169 L N 0.092 121.303 121.223 -0.020 0.000 2.217 169 L HA -0.056 4.286 4.340 0.003 0.000 0.211 169 L C 2.017 178.864 176.870 -0.038 0.000 1.107 169 L CA 1.328 56.180 54.840 0.019 0.000 0.783 169 L CB -0.618 41.498 42.059 0.096 0.000 0.919 169 L HN 0.282 nan 8.230 nan 0.000 0.442 170 I N -1.108 119.313 120.570 -0.249 0.000 2.876 170 I HA -0.203 3.969 4.170 0.003 0.000 0.264 170 I C 2.009 177.961 176.117 -0.274 0.000 1.204 170 I CA 0.474 61.417 61.300 -0.595 0.000 1.485 170 I CB 0.138 37.492 38.000 -1.077 0.000 1.103 170 I HN 0.201 nan 8.210 nan 0.000 0.446 171 T N 2.115 116.586 114.554 -0.140 0.000 2.720 171 T HA -0.076 4.276 4.350 0.003 0.000 0.268 171 T C -0.646 174.041 174.700 -0.021 0.000 1.037 171 T CA 1.523 63.583 62.100 -0.065 0.000 1.144 171 T CB -1.124 67.718 68.868 -0.043 0.000 0.864 171 T HN 0.316 nan 8.240 nan 0.000 0.444 172 P HA 0.041 nan 4.420 nan 0.000 0.220 172 P C 1.525 178.843 177.300 0.030 0.000 1.148 172 P CA 0.914 64.021 63.100 0.012 0.000 0.803 172 P CB -0.055 31.655 31.700 0.016 0.000 0.782 173 S N -1.049 114.683 115.700 0.052 0.000 2.414 173 S HA 0.004 4.476 4.470 0.003 0.000 0.227 173 S C 1.834 176.539 174.600 0.176 0.000 1.022 173 S CA 0.587 58.872 58.200 0.141 0.000 0.958 173 S CB -0.863 62.498 63.200 0.268 0.000 0.797 173 S HN 0.104 nan 8.310 nan 0.000 0.493 174 I N 1.768 122.433 120.570 0.158 0.000 2.163 174 I HA -0.267 3.905 4.170 0.003 0.000 0.243 174 I C 2.350 178.494 176.117 0.044 0.000 1.085 174 I CA 1.292 62.657 61.300 0.109 0.000 1.347 174 I CB -0.267 37.773 38.000 0.067 0.000 1.044 174 I HN 0.241 nan 8.210 nan 0.000 0.408 175 K N 0.585 121.007 120.400 0.038 0.000 2.032 175 K HA -0.180 4.142 4.320 0.003 0.000 0.209 175 K C 2.089 178.716 176.600 0.045 0.000 1.048 175 K CA 1.362 57.669 56.287 0.032 0.000 0.927 175 K CB -0.291 32.226 32.500 0.029 0.000 0.712 175 K HN 0.312 nan 8.250 nan 0.000 0.441 176 L N 0.335 121.588 121.223 0.049 0.000 2.141 176 L HA -0.170 4.172 4.340 0.003 0.000 0.209 176 L C 2.536 179.477 176.870 0.119 0.000 1.094 176 L CA 0.902 55.787 54.840 0.075 0.000 0.763 176 L CB -0.450 41.595 42.059 -0.024 0.000 0.908 176 L HN 0.234 nan 8.230 nan 0.000 0.437 177 A N -0.305 122.541 122.820 0.044 0.000 1.855 177 A HA -0.205 4.117 4.320 0.003 0.000 0.213 177 A C 2.224 179.799 177.584 -0.016 0.000 1.195 177 A CA 1.436 53.465 52.037 -0.012 0.000 0.610 177 A CB -0.380 18.527 19.000 -0.155 0.000 0.837 177 A HN 0.375 nan 8.150 nan 0.000 0.444 178 E N -0.351 119.840 120.200 -0.015 0.000 2.047 178 E HA -0.149 4.203 4.350 0.003 0.000 0.191 178 E C 2.231 178.829 176.600 -0.003 0.000 0.987 178 E CA 1.800 58.190 56.400 -0.017 0.000 0.799 178 E CB -0.125 29.569 29.700 -0.010 0.000 0.752 178 E HN 0.506 nan 8.360 nan 0.000 0.449 179 K N 0.430 120.842 120.400 0.020 0.000 2.284 179 K HA 0.271 4.593 4.320 0.003 0.000 0.198 179 K C 0.774 177.397 176.600 0.038 0.000 1.048 179 K CA 0.971 57.273 56.287 0.025 0.000 0.987 179 K CB 0.047 32.567 32.500 0.034 0.000 0.800 179 K HN 0.447 nan 8.250 nan 0.000 0.486 180 G N -0.713 108.135 108.800 0.081 0.000 2.612 180 G HA2 0.320 4.282 3.960 0.003 0.000 0.686 180 G HA3 0.320 4.282 3.960 0.003 0.000 0.686 180 G C -0.403 174.624 174.900 0.212 0.000 1.274 180 G CA -0.319 44.834 45.100 0.088 0.000 0.849 180 G HN 1.603 nan 8.290 nan 0.000 0.595 181 F N -1.612 118.342 119.950 0.007 0.000 2.668 181 F HA 0.877 5.406 4.527 0.003 0.000 0.309 181 F C -2.695 173.133 175.800 0.047 0.000 1.117 181 F CA -2.445 55.575 58.000 0.032 0.000 0.951 181 F CB 1.781 40.802 39.000 0.035 0.000 1.323 181 F HN 0.522 nan 8.300 nan 0.000 0.451 182 P HA 0.253 nan 4.420 nan 0.000 0.282 182 P C -0.273 177.053 177.300 0.043 0.000 1.262 182 P CA -0.006 63.084 63.100 -0.016 0.000 0.773 182 P CB 1.359 33.112 31.700 0.087 0.000 0.879 183 I N 1.798 122.308 120.570 -0.100 0.000 2.588 183 I HA 0.195 4.367 4.170 0.003 0.000 0.283 183 I C 0.451 176.661 176.117 0.154 0.000 1.119 183 I CA -0.332 61.003 61.300 0.059 0.000 1.419 183 I CB 0.508 38.502 38.000 -0.010 0.000 1.394 183 I HN 0.271 nan 8.210 nan 0.000 0.562 184 D N 4.516 125.063 120.400 0.244 0.000 2.411 184 D HA 0.024 4.666 4.640 0.003 0.000 0.251 184 D C 1.108 177.469 176.300 0.102 0.000 1.201 184 D CA 0.093 54.177 54.000 0.141 0.000 0.996 184 D CB 1.460 42.304 40.800 0.074 0.000 1.101 184 D HN 0.748 nan 8.370 nan 0.000 0.504 185 S N 0.001 115.739 115.700 0.063 0.000 2.383 185 S HA -0.168 4.304 4.470 0.003 0.000 0.229 185 S C 2.005 176.641 174.600 0.059 0.000 1.030 185 S CA 1.393 59.624 58.200 0.052 0.000 1.002 185 S CB -0.846 62.375 63.200 0.036 0.000 0.829 185 S HN 0.417 nan 8.310 nan 0.000 0.467 186 V N 1.699 121.651 119.914 0.064 0.000 2.379 186 V HA -0.031 4.091 4.120 0.003 0.000 0.245 186 V C 2.484 178.627 176.094 0.082 0.000 1.044 186 V CA 1.518 63.857 62.300 0.065 0.000 1.036 186 V CB -0.906 30.952 31.823 0.057 0.000 0.664 186 V HN 0.484 nan 8.190 nan 0.000 0.453 187 L N 1.294 122.586 121.223 0.115 0.000 2.017 187 L HA -0.061 4.281 4.340 0.003 0.000 0.208 187 L C 2.490 179.418 176.870 0.096 0.000 1.073 187 L CA 2.377 57.289 54.840 0.121 0.000 0.745 187 L CB -1.170 41.012 42.059 0.205 0.000 0.894 187 L HN 0.208 nan 8.230 nan 0.000 0.432 188 A N -0.476 122.401 122.820 0.094 0.000 1.884 188 A HA -0.353 3.969 4.320 0.003 0.000 0.219 188 A C 2.349 179.971 177.584 0.063 0.000 1.197 188 A CA 2.226 54.307 52.037 0.073 0.000 0.637 188 A CB -0.983 18.052 19.000 0.059 0.000 0.827 188 A HN 0.666 nan 8.150 nan 0.000 0.450 189 E N -0.401 119.835 120.200 0.061 0.000 2.077 189 E HA -0.106 4.246 4.350 0.003 0.000 0.193 189 E C 2.102 178.753 176.600 0.085 0.000 0.989 189 E CA 1.200 57.635 56.400 0.058 0.000 0.800 189 E CB -0.303 29.429 29.700 0.054 0.000 0.746 189 E HN 0.553 nan 8.360 nan 0.000 0.452 190 A N 0.966 123.846 122.820 0.101 0.000 1.877 190 A HA -0.168 4.154 4.320 0.003 0.000 0.216 190 A C 2.192 179.867 177.584 0.151 0.000 1.186 190 A CA 1.497 53.628 52.037 0.157 0.000 0.620 190 A CB -0.687 18.338 19.000 0.043 0.000 0.822 190 A HN 0.354 nan 8.150 nan 0.000 0.443 191 I N -0.714 119.888 120.570 0.053 0.000 2.163 191 I HA -0.250 3.922 4.170 0.003 0.000 0.243 191 I C 2.857 179.012 176.117 0.062 0.000 1.085 191 I CA 1.600 62.919 61.300 0.031 0.000 1.347 191 I CB -0.343 37.699 38.000 0.070 0.000 1.044 191 I HN 0.414 nan 8.210 nan 0.000 0.408 192 S N 0.570 116.303 115.700 0.055 0.000 2.348 192 S HA -0.224 4.248 4.470 0.003 0.000 0.221 192 S C 1.750 176.347 174.600 -0.004 0.000 1.033 192 S CA 1.869 60.086 58.200 0.028 0.000 1.010 192 S CB -0.284 62.928 63.200 0.020 0.000 0.891 192 S HN 0.370 nan 8.310 nan 0.000 0.442 193 D N -0.303 120.091 120.400 -0.009 0.000 2.144 193 D HA -0.063 4.579 4.640 0.003 0.000 0.199 193 D C 0.687 176.770 176.300 -0.361 0.000 0.984 193 D CA 1.170 55.061 54.000 -0.181 0.000 0.834 193 D CB -0.203 40.475 40.800 -0.203 0.000 0.955 193 D HN 0.580 nan 8.370 nan 0.000 0.465 194 Y N 0.397 120.673 120.300 -0.041 0.000 2.607 194 Y HA 0.183 4.734 4.550 0.002 0.000 0.266 194 Y C 1.986 177.860 175.900 -0.045 0.000 1.178 194 Y CA -0.359 57.710 58.100 -0.051 0.000 1.226 194 Y CB 0.096 38.508 38.460 -0.080 0.000 1.144 194 Y HN -0.113 nan 8.280 nan 0.000 0.528 195 Q N 1.377 121.203 119.800 0.043 0.000 2.077 195 Q HA -0.300 4.042 4.340 0.003 0.000 0.206 195 Q C 2.388 178.409 176.000 0.036 0.000 0.989 195 Q CA 2.649 58.475 55.803 0.039 0.000 0.853 195 Q CB 0.168 28.918 28.738 0.020 0.000 0.907 195 Q HN 0.710 nan 8.270 nan 0.000 0.418 196 E N 1.376 121.586 120.200 0.016 0.000 2.085 196 E HA -0.269 4.083 4.350 0.003 0.000 0.194 196 E C 1.637 178.259 176.600 0.036 0.000 0.994 196 E CA 1.724 58.134 56.400 0.018 0.000 0.801 196 E CB -0.658 29.041 29.700 -0.002 0.000 0.743 196 E HN 0.533 nan 8.360 nan 0.000 0.453 197 K N -0.264 120.166 120.400 0.050 0.000 2.103 197 K HA 0.059 4.380 4.320 0.003 0.000 0.204 197 K C 2.241 178.866 176.600 0.041 0.000 1.052 197 K CA 0.959 57.278 56.287 0.054 0.000 0.945 197 K CB -0.244 32.308 32.500 0.086 0.000 0.722 197 K HN 0.374 nan 8.250 nan 0.000 0.443 198 L N 1.564 122.816 121.223 0.048 0.000 2.450 198 L HA -0.116 4.226 4.340 0.003 0.000 0.224 198 L C 2.076 178.990 176.870 0.074 0.000 1.149 198 L CA 1.212 56.084 54.840 0.054 0.000 0.816 198 L CB -0.320 41.774 42.059 0.059 0.000 0.932 198 L HN 0.353 nan 8.230 nan 0.000 0.449 199 S N -1.267 114.473 115.700 0.065 0.000 2.524 199 S HA 0.084 4.555 4.470 0.003 0.000 0.216 199 S C 1.859 176.500 174.600 0.069 0.000 0.987 199 S CA 0.428 58.665 58.200 0.062 0.000 0.909 199 S CB 0.225 63.453 63.200 0.047 0.000 0.781 199 S HN 0.457 nan 8.310 nan 0.000 0.521 200 R N 0.650 121.202 120.500 0.087 0.000 2.591 200 R HA 0.432 4.774 4.340 0.003 0.000 0.288 200 R C 0.812 177.215 176.300 0.172 0.000 0.947 200 R CA 0.648 56.812 56.100 0.106 0.000 1.085 200 R CB -0.250 30.110 30.300 0.100 0.000 1.618 200 R HN 0.675 nan 8.270 nan 0.000 0.524 201 T N -5.333 109.307 114.554 0.143 0.000 2.865 201 T HA 0.693 5.045 4.350 0.003 0.000 0.294 201 T C 1.048 175.817 174.700 0.116 0.000 1.119 201 T CA 0.602 62.804 62.100 0.169 0.000 1.007 201 T CB 1.515 70.407 68.868 0.041 0.000 1.225 201 T HN 1.754 nan 8.240 nan 0.000 0.515 202 A N 1.453 124.335 122.820 0.104 0.000 3.102 202 A HA -0.195 4.127 4.320 0.003 0.000 0.332 202 A C 2.093 179.721 177.584 0.074 0.000 1.862 202 A CA 2.394 54.477 52.037 0.076 0.000 0.967 202 A CB -2.368 nan 19.000 nan 0.000 1.442 202 A HN 2.349 nan 8.150 nan 0.000 0.640 203 A N 0.851 123.731 122.820 0.100 0.000 2.119 203 A HA 0.120 4.442 4.320 0.003 0.000 0.217 203 A C 1.802 179.511 177.584 0.208 0.000 1.153 203 A CA 2.122 54.272 52.037 0.188 0.000 0.692 203 A CB -0.672 18.463 19.000 0.224 0.000 0.799 203 A HN 1.208 nan 8.150 nan 0.000 0.458 204 K N -0.153 120.325 120.400 0.131 0.000 2.147 204 K HA -0.181 4.141 4.320 0.003 0.000 0.205 204 K C 0.572 177.210 176.600 0.063 0.000 1.049 204 K CA 1.556 57.909 56.287 0.110 0.000 0.936 204 K CB -0.406 32.141 32.500 0.078 0.000 0.722 204 K HN 0.203 nan 8.250 nan 0.000 0.446 205 D N 0.818 121.236 120.400 0.031 0.000 2.265 205 D HA -0.104 4.538 4.640 0.003 0.000 0.208 205 D C 1.778 178.037 176.300 -0.069 0.000 0.977 205 D CA 0.983 54.974 54.000 -0.014 0.000 0.871 205 D CB 0.256 41.047 40.800 -0.016 0.000 0.925 205 D HN 0.178 nan 8.370 nan 0.000 0.485 206 V N -1.213 118.628 119.914 -0.121 0.000 2.996 206 V HA 0.046 4.168 4.120 0.003 0.000 0.235 206 V C 1.272 177.096 176.094 -0.450 0.000 1.205 206 V CA 0.356 62.445 62.300 -0.352 0.000 1.225 206 V CB 0.117 31.623 31.823 -0.528 0.000 0.995 206 V HN -0.032 nan 8.190 nan 0.000 0.484 207 F N -0.301 119.644 119.950 -0.009 0.000 2.678 207 F HA 0.393 4.922 4.527 0.003 0.000 0.291 207 F C 1.040 176.839 175.800 -0.003 0.000 1.123 207 F CA 0.599 58.596 58.000 -0.006 0.000 1.395 207 F CB 0.348 39.352 39.000 0.007 0.000 1.121 207 F HN -0.028 nan 8.300 nan 0.000 0.592 208 L N 2.055 123.365 121.223 0.144 0.000 2.999 208 L HA 0.436 4.778 4.340 0.003 0.000 0.263 208 L C -2.851 174.043 176.870 0.039 0.000 1.320 208 L CA -0.848 54.045 54.840 0.089 0.000 0.913 208 L CB 0.423 42.536 42.059 0.090 0.000 1.296 208 L HN -0.126 nan 8.230 nan 0.000 0.546 209 P HA 0.250 nan 4.420 nan 0.000 0.000 209 P C -1.413 nan 177.300 nan 0.000 0.000 209 P CA -0.222 62.870 63.100 -0.013 0.000 0.000 209 P CB 1.769 33.445 31.700 -0.040 0.000 0.000 210 N N -1.982 116.718 118.700 0.001 0.000 0.000 210 N HA 0.432 5.174 4.740 0.003 0.000 0.000 210 N C 0.797 176.313 175.510 0.009 0.000 0.000 210 N CA 1.142 54.193 53.050 0.002 0.000 0.000 210 N CB -0.458 38.028 38.487 -0.002 0.000 0.000 210 N HN 1.000 nan 8.380 nan 0.000 0.000 211 G N -2.385 106.425 108.800 0.016 0.000 2.175 211 G HA2 0.332 4.294 3.960 0.003 0.000 0.244 211 G HA3 0.332 4.294 3.960 0.003 0.000 0.244 211 G C 0.151 175.064 174.900 0.022 0.000 0.982 211 G CA 1.167 46.279 45.100 0.020 0.000 0.641 211 G HN 1.898 nan 8.290 nan 0.000 0.527 212 E N 1.497 121.710 120.200 0.021 0.000 2.199 212 E HA 0.753 5.105 4.350 0.003 0.000 0.269 212 E C -2.451 174.170 176.600 0.034 0.000 0.899 212 E CA -1.595 54.819 56.400 0.023 0.000 0.772 212 E CB 1.560 31.269 29.700 0.014 0.000 1.155 212 E HN 0.267 nan 8.360 nan 0.000 0.408 213 P HA 0.114 nan 4.420 nan 0.000 0.265 213 P C -0.162 177.168 177.300 0.049 0.000 1.193 213 P CA -0.215 62.921 63.100 0.059 0.000 0.765 213 P CB 0.561 32.292 31.700 0.052 0.000 0.823 214 L N 3.119 124.380 121.223 0.065 0.000 2.483 214 L HA 0.116 4.458 4.340 0.003 0.000 0.276 214 L C 1.325 178.218 176.870 0.039 0.000 1.213 214 L CA 0.437 55.300 54.840 0.038 0.000 0.843 214 L CB -0.153 41.926 42.059 0.033 0.000 1.107 214 L HN 0.296 nan 8.230 nan 0.000 0.487 215 K N 1.791 122.203 120.400 0.020 0.000 2.238 215 K HA 0.297 4.619 4.320 0.003 0.000 0.239 215 K C -0.608 176.004 176.600 0.019 0.000 0.987 215 K CA -0.974 55.327 56.287 0.022 0.000 0.857 215 K CB 1.615 34.124 32.500 0.016 0.000 1.154 215 K HN 0.484 nan 8.250 nan 0.000 0.439 216 E N 0.202 120.419 120.200 0.028 0.000 2.529 216 E HA -0.070 4.282 4.350 0.003 0.000 0.259 216 E C 0.563 177.177 176.600 0.023 0.000 0.966 216 E CA 1.230 57.650 56.400 0.033 0.000 0.937 216 E CB -0.007 29.715 29.700 0.037 0.000 0.923 216 E HN 0.758 nan 8.360 nan 0.000 0.468 217 G N 4.021 112.835 108.800 0.024 0.000 2.253 217 G HA2 -0.244 3.718 3.960 0.003 0.000 0.251 217 G HA3 -0.244 3.718 3.960 0.003 0.000 0.251 217 G C -0.133 174.759 174.900 -0.013 0.000 0.998 217 G CA 0.193 45.303 45.100 0.016 0.000 0.621 217 G HN 0.664 nan 8.290 nan 0.000 0.524 218 D N 1.434 121.816 120.400 -0.029 0.000 2.399 218 D HA 0.455 5.097 4.640 0.003 0.000 0.241 218 D C 0.729 176.959 176.300 -0.118 0.000 1.133 218 D CA 0.622 54.589 54.000 -0.055 0.000 0.890 218 D CB 0.728 41.500 40.800 -0.047 0.000 1.201 218 D HN 0.106 nan 8.370 nan 0.000 0.432 219 T N 1.842 116.321 114.554 -0.124 0.000 2.814 219 T HA 0.249 4.601 4.350 0.003 0.000 0.297 219 T C 0.087 174.635 174.700 -0.252 0.000 0.956 219 T CA -0.468 61.518 62.100 -0.190 0.000 1.123 219 T CB 0.323 69.124 68.868 -0.112 0.000 0.902 219 T HN 0.109 nan 8.240 nan 0.000 0.528 220 L N 5.782 126.736 121.223 -0.448 0.000 2.272 220 L HA 0.625 4.967 4.340 0.003 0.000 0.289 220 L C -0.697 175.999 176.870 -0.290 0.000 1.032 220 L CA -0.258 54.340 54.840 -0.404 0.000 0.810 220 L CB 0.650 42.401 42.059 -0.514 0.000 1.205 220 L HN 0.457 nan 8.230 nan 0.000 0.422 221 I N 4.244 124.696 120.570 -0.197 0.000 2.441 221 I HA 0.467 4.639 4.170 0.003 0.000 0.295 221 I C -0.090 175.938 176.117 -0.149 0.000 0.994 221 I CA -0.506 60.719 61.300 -0.124 0.000 1.144 221 I CB 1.382 39.324 38.000 -0.097 0.000 1.314 221 I HN 0.708 nan 8.210 nan 0.000 0.445 222 Q N 3.415 123.146 119.800 -0.114 0.000 3.122 222 Q HA 0.278 4.620 4.340 0.003 0.000 0.282 222 Q C 1.121 177.042 176.000 -0.132 0.000 0.947 222 Q CA -0.313 55.400 55.803 -0.150 0.000 0.812 222 Q CB 1.251 29.900 28.738 -0.149 0.000 1.333 222 Q HN 0.673 nan 8.270 nan 0.000 0.430 223 K N 1.068 121.403 120.400 -0.107 0.000 2.063 223 K HA -0.209 4.113 4.320 0.003 0.000 0.208 223 K C 0.519 177.068 176.600 -0.086 0.000 1.048 223 K CA 1.799 58.036 56.287 -0.083 0.000 0.928 223 K CB 0.405 32.866 32.500 -0.064 0.000 0.713 223 K HN 0.384 nan 8.250 nan 0.000 0.442 224 D N 0.819 121.169 120.400 -0.084 0.000 2.117 224 D HA -0.156 4.486 4.640 0.003 0.000 0.198 224 D C 1.853 178.096 176.300 -0.095 0.000 0.982 224 D CA 0.661 54.624 54.000 -0.062 0.000 0.828 224 D CB -0.241 40.536 40.800 -0.038 0.000 0.967 224 D HN 0.124 nan 8.370 nan 0.000 0.464 225 L N 0.979 122.106 121.223 -0.160 0.000 2.042 225 L HA -0.126 4.215 4.340 0.003 0.000 0.210 225 L C 2.102 178.710 176.870 -0.436 0.000 1.076 225 L CA 1.736 56.385 54.840 -0.317 0.000 0.749 225 L CB -0.761 41.064 42.059 -0.390 0.000 0.893 225 L HN -0.013 nan 8.230 nan 0.000 0.432 226 A N -0.697 121.948 122.820 -0.291 0.000 1.902 226 A HA -0.278 4.044 4.320 0.003 0.000 0.217 226 A C 2.461 179.997 177.584 -0.080 0.000 1.181 226 A CA 2.003 53.926 52.037 -0.189 0.000 0.623 226 A CB -0.654 18.284 19.000 -0.102 0.000 0.818 226 A HN 0.506 nan 8.150 nan 0.000 0.443 227 K N -0.865 119.497 120.400 -0.065 0.000 2.063 227 K HA -0.154 4.168 4.320 0.003 0.000 0.208 227 K C 1.995 178.595 176.600 -0.000 0.000 1.048 227 K CA 1.901 58.176 56.287 -0.021 0.000 0.928 227 K CB -0.370 32.121 32.500 -0.015 0.000 0.713 227 K HN 0.445 nan 8.250 nan 0.000 0.442 228 T N 0.973 115.517 114.554 -0.017 0.000 2.708 228 T HA -0.117 4.235 4.350 0.003 0.000 0.266 228 T C 1.508 176.286 174.700 0.131 0.000 1.037 228 T CA 1.268 63.371 62.100 0.005 0.000 1.146 228 T CB -0.271 68.572 68.868 -0.041 0.000 0.865 228 T HN 0.127 nan 8.240 nan 0.000 0.435 229 F N 1.740 121.628 119.950 -0.103 0.000 2.171 229 F HA 0.043 4.572 4.527 0.003 0.000 0.300 229 F C 2.225 177.935 175.800 -0.151 0.000 1.090 229 F CA 0.532 58.437 58.000 -0.157 0.000 1.293 229 F CB -0.622 38.269 39.000 -0.182 0.000 1.013 229 F HN 0.163 nan 8.300 nan 0.000 0.486 230 K N -0.083 120.372 120.400 0.092 0.000 2.148 230 K HA -0.102 4.220 4.320 0.003 0.000 0.204 230 K C 2.108 178.711 176.600 0.005 0.000 1.050 230 K CA 0.831 57.130 56.287 0.020 0.000 0.942 230 K CB -0.283 32.226 32.500 0.014 0.000 0.724 230 K HN 0.257 nan 8.250 nan 0.000 0.446 231 L N 0.598 121.830 121.223 0.014 0.000 2.056 231 L HA -0.167 4.175 4.340 0.003 0.000 0.207 231 L C 2.269 179.138 176.870 -0.001 0.000 1.078 231 L CA 1.154 55.998 54.840 0.007 0.000 0.749 231 L CB -0.348 41.713 42.059 0.003 0.000 0.901 231 L HN 0.153 nan 8.230 nan 0.000 0.433 232 I N -0.535 120.027 120.570 -0.014 0.000 2.252 232 I HA -0.284 3.888 4.170 0.003 0.000 0.245 232 I C 2.826 178.907 176.117 -0.061 0.000 1.102 232 I CA 1.054 62.333 61.300 -0.034 0.000 1.385 232 I CB -0.288 37.666 38.000 -0.075 0.000 1.064 232 I HN 0.210 nan 8.210 nan 0.000 0.414 233 R N 0.959 121.405 120.500 -0.090 0.000 2.083 233 R HA -0.186 4.156 4.340 0.003 0.000 0.237 233 R C 2.369 178.644 176.300 -0.041 0.000 1.137 233 R CA 2.245 58.292 56.100 -0.089 0.000 0.951 233 R CB -0.109 30.136 30.300 -0.091 0.000 0.851 233 R HN 0.369 nan 8.270 nan 0.000 0.434 234 S N -0.392 115.296 115.700 -0.022 0.000 2.377 234 S HA -0.010 4.462 4.470 0.003 0.000 0.223 234 S C 2.142 176.743 174.600 0.003 0.000 1.030 234 S CA 1.464 59.659 58.200 -0.007 0.000 0.970 234 S CB -0.009 63.191 63.200 0.000 0.000 0.830 234 S HN 0.533 nan 8.310 nan 0.000 0.473 235 K N 1.039 121.446 120.400 0.011 0.000 2.373 235 K HA 0.590 4.912 4.320 0.003 0.000 0.200 235 K C 0.980 177.602 176.600 0.037 0.000 1.054 235 K CA 0.462 56.764 56.287 0.026 0.000 1.065 235 K CB -0.702 31.819 32.500 0.035 0.000 0.886 235 K HN 0.864 nan 8.250 nan 0.000 0.546 236 G N -0.257 108.561 108.800 0.029 0.000 2.693 236 G HA2 -0.270 3.692 3.960 0.003 0.000 0.226 236 G HA3 -0.270 3.692 3.960 0.003 0.000 0.226 236 G C 1.166 176.116 174.900 0.083 0.000 1.354 236 G CA 1.028 46.154 45.100 0.045 0.000 0.873 236 G HN 1.112 nan 8.290 nan 0.000 0.562 237 T N -2.634 111.991 114.554 0.119 0.000 2.962 237 T HA -0.017 4.335 4.350 0.003 0.000 0.270 237 T C 1.591 176.482 174.700 0.318 0.000 1.088 237 T CA 2.070 64.301 62.100 0.217 0.000 1.127 237 T CB -0.189 68.829 68.868 0.250 0.000 0.883 237 T HN 0.482 nan 8.240 nan 0.000 0.493 238 D N 1.964 122.501 120.400 0.227 0.000 2.265 238 D HA 0.029 4.671 4.640 0.003 0.000 0.208 238 D C 2.301 178.719 176.300 0.197 0.000 0.977 238 D CA 1.138 55.274 54.000 0.227 0.000 0.871 238 D CB -0.576 40.312 40.800 0.146 0.000 0.925 238 D HN 0.626 nan 8.370 nan 0.000 0.485 239 A N -0.340 122.568 122.820 0.147 0.000 2.024 239 A HA -0.175 4.147 4.320 0.003 0.000 0.220 239 A C 1.988 179.627 177.584 0.091 0.000 1.164 239 A CA 0.978 53.073 52.037 0.096 0.000 0.643 239 A CB -0.647 18.378 19.000 0.042 0.000 0.806 239 A HN 0.323 nan 8.150 nan 0.000 0.451 240 F N -2.280 117.623 119.950 -0.079 0.000 2.343 240 F HA 0.138 4.667 4.527 0.003 0.000 0.286 240 F C 1.772 177.528 175.800 -0.074 0.000 1.057 240 F CA 0.729 58.588 58.000 -0.235 0.000 1.365 240 F CB 0.220 38.923 39.000 -0.496 0.000 1.114 240 F HN 0.193 nan 8.300 nan 0.000 0.545 241 Y N 0.756 121.314 120.300 0.430 0.000 2.523 241 Y HA 0.220 4.771 4.550 0.003 0.000 0.279 241 Y C 0.460 176.475 175.900 0.192 0.000 1.139 241 Y CA 0.325 58.624 58.100 0.332 0.000 1.296 241 Y CB -0.133 38.508 38.460 0.301 0.000 1.045 241 Y HN -0.139 nan 8.280 nan 0.000 0.538 242 K N -1.905 118.647 120.400 0.253 0.000 2.399 242 K HA 0.535 4.857 4.320 0.003 0.000 0.260 242 K C 0.704 177.376 176.600 0.121 0.000 1.049 242 K CA -0.505 55.882 56.287 0.167 0.000 0.890 242 K CB 1.665 34.260 32.500 0.157 0.000 1.430 242 K HN 0.050 nan 8.250 nan 0.000 0.459 243 G N 1.433 110.284 108.800 0.086 0.000 2.629 243 G HA2 -0.411 3.551 3.960 0.003 0.000 0.335 243 G HA3 -0.411 3.551 3.960 0.003 0.000 0.335 243 G C 0.748 175.682 174.900 0.056 0.000 1.347 243 G CA 1.436 46.574 45.100 0.063 0.000 0.979 243 G HN 0.623 nan 8.290 nan 0.000 0.534 244 K N -0.283 120.156 120.400 0.065 0.000 2.242 244 K HA 0.267 4.589 4.320 0.003 0.000 0.200 244 K C 2.295 178.908 176.600 0.023 0.000 1.050 244 K CA 1.715 58.022 56.287 0.034 0.000 0.981 244 K CB -0.406 32.120 32.500 0.042 0.000 0.795 244 K HN 0.465 nan 8.250 nan 0.000 0.477 245 F N 1.143 121.048 119.950 -0.075 0.000 2.102 245 F HA -0.017 4.512 4.527 0.005 0.000 0.298 245 F C 1.886 177.563 175.800 -0.206 0.000 1.105 245 F CA 1.748 59.662 58.000 -0.143 0.000 1.239 245 F CB -0.571 38.322 39.000 -0.177 0.000 0.991 245 F HN 0.088 nan 8.300 nan 0.000 0.474 246 A N 0.450 123.202 122.820 -0.114 0.000 1.908 246 A HA -0.273 4.049 4.320 0.003 0.000 0.218 246 A C 2.335 179.787 177.584 -0.219 0.000 1.181 246 A CA 2.034 53.954 52.037 -0.196 0.000 0.627 246 A CB -0.938 18.057 19.000 -0.009 0.000 0.818 246 A HN 0.516 nan 8.150 nan 0.000 0.445 247 K N -0.968 119.346 120.400 -0.143 0.000 2.026 247 K HA -0.166 4.156 4.320 0.003 0.000 0.208 247 K C 2.232 178.728 176.600 -0.174 0.000 1.048 247 K CA 1.970 58.187 56.287 -0.116 0.000 0.929 247 K CB -0.365 32.098 32.500 -0.063 0.000 0.713 247 K HN 0.504 nan 8.250 nan 0.000 0.439 248 T N 0.437 114.845 114.554 -0.244 0.000 2.904 248 T HA -0.087 4.265 4.350 0.003 0.000 0.267 248 T C 1.940 176.432 174.700 -0.347 0.000 1.059 248 T CA 0.887 62.837 62.100 -0.251 0.000 1.137 248 T CB -0.124 68.633 68.868 -0.186 0.000 0.879 248 T HN 0.316 nan 8.240 nan 0.000 0.467 249 L N 0.796 121.657 121.223 -0.602 0.000 1.976 249 L HA -0.052 4.290 4.340 0.003 0.000 0.209 249 L C 2.848 179.551 176.870 -0.278 0.000 1.071 249 L CA 2.018 56.525 54.840 -0.555 0.000 0.746 249 L CB -0.846 40.716 42.059 -0.828 0.000 0.890 249 L HN 0.401 nan 8.230 nan 0.000 0.432 250 S N -0.328 115.235 115.700 -0.228 0.000 2.368 250 S HA -0.283 4.189 4.470 0.003 0.000 0.226 250 S C 1.691 176.245 174.600 -0.077 0.000 1.044 250 S CA 2.060 60.192 58.200 -0.115 0.000 1.062 250 S CB -0.501 62.649 63.200 -0.083 0.000 0.931 250 S HN 0.555 nan 8.310 nan 0.000 0.440 251 D N 0.356 120.704 120.400 -0.087 0.000 2.123 251 D HA -0.057 4.585 4.640 0.003 0.000 0.196 251 D C 2.143 178.432 176.300 -0.018 0.000 0.992 251 D CA 1.674 55.644 54.000 -0.051 0.000 0.833 251 D CB -0.937 39.828 40.800 -0.058 0.000 0.954 251 D HN 0.474 nan 8.370 nan 0.000 0.455 252 T N 0.360 114.900 114.554 -0.024 0.000 2.737 252 T HA -0.086 4.266 4.350 0.003 0.000 0.265 252 T C 2.272 177.072 174.700 0.166 0.000 1.038 252 T CA 0.765 62.910 62.100 0.075 0.000 1.144 252 T CB -0.356 68.523 68.868 0.018 0.000 0.866 252 T HN -0.029 nan 8.240 nan 0.000 0.434 253 V N 1.839 121.787 119.914 0.057 0.000 2.287 253 V HA -0.257 3.865 4.120 0.003 0.000 0.248 253 V C 2.639 178.794 176.094 0.103 0.000 1.053 253 V CA 1.751 64.095 62.300 0.073 0.000 1.027 253 V CB -0.773 31.055 31.823 0.009 0.000 0.646 253 V HN 0.544 nan 8.190 nan 0.000 0.447 254 Q N 0.100 119.930 119.800 0.050 0.000 2.096 254 Q HA -0.220 4.121 4.340 0.003 0.000 0.204 254 Q C 2.184 178.198 176.000 0.023 0.000 0.982 254 Q CA 2.033 57.854 55.803 0.030 0.000 0.850 254 Q CB -0.720 28.020 28.738 0.003 0.000 0.901 254 Q HN 0.884 nan 8.270 nan 0.000 0.422 255 D N 0.458 120.874 120.400 0.025 0.000 2.182 255 D HA -0.146 4.496 4.640 0.003 0.000 0.201 255 D C 1.300 177.492 176.300 -0.179 0.000 0.986 255 D CA 1.056 55.013 54.000 -0.072 0.000 0.847 255 D CB -0.604 40.152 40.800 -0.074 0.000 0.942 255 D HN 0.243 nan 8.370 nan 0.000 0.467 256 F N -0.837 119.101 119.950 -0.019 0.000 2.732 256 F HA 0.441 4.970 4.527 0.002 0.000 0.303 256 F C 2.190 177.988 175.800 -0.003 0.000 1.110 256 F CA 0.597 58.591 58.000 -0.010 0.000 1.355 256 F CB 1.079 40.073 39.000 -0.010 0.000 1.081 256 F HN 0.378 nan 8.300 nan 0.000 0.565 257 G N -0.200 108.656 108.800 0.093 0.000 2.184 257 G HA2 -0.158 3.804 3.960 0.003 0.000 0.206 257 G HA3 -0.158 3.804 3.960 0.003 0.000 0.206 257 G C 0.605 175.534 174.900 0.050 0.000 0.995 257 G CA -0.368 44.766 45.100 0.057 0.000 0.651 257 G HN 0.684 nan 8.290 nan 0.000 0.511 258 G N -0.280 108.557 108.800 0.062 0.000 2.522 258 G HA2 0.625 4.587 3.960 0.003 0.000 0.304 258 G HA3 0.625 4.587 3.960 0.003 0.000 0.304 258 G C 1.007 175.918 174.900 0.018 0.000 1.210 258 G CA 0.866 45.988 45.100 0.037 0.000 0.960 258 G HN 1.250 nan 8.290 nan 0.000 0.497 259 S N -0.814 114.890 115.700 0.007 0.000 2.539 259 S HA 0.193 4.665 4.470 0.003 0.000 0.221 259 S C 1.053 175.658 174.600 0.010 0.000 0.987 259 S CA -0.274 57.928 58.200 0.003 0.000 0.929 259 S CB -0.193 63.002 63.200 -0.007 0.000 0.832 259 S HN 0.515 nan 8.310 nan 0.000 0.492 260 M N 3.993 123.601 119.600 0.014 0.000 2.261 260 M HA 0.098 4.580 4.480 0.003 0.000 0.350 260 M C 0.055 176.361 176.300 0.010 0.000 1.343 260 M CA 0.665 55.977 55.300 0.019 0.000 1.003 260 M CB 0.438 33.048 32.600 0.016 0.000 1.848 260 M HN 0.524 nan 8.290 nan 0.000 0.456 261 T N 0.631 115.198 114.554 0.022 0.000 2.927 261 T HA 0.373 4.725 4.350 0.003 0.000 0.286 261 T C 0.629 175.343 174.700 0.023 0.000 1.040 261 T CA -0.910 61.200 62.100 0.016 0.000 1.010 261 T CB 1.241 70.124 68.868 0.024 0.000 1.177 261 T HN 0.726 nan 8.240 nan 0.000 0.546 262 E N 0.379 120.589 120.200 0.016 0.000 2.110 262 E HA -0.093 4.259 4.350 0.003 0.000 0.193 262 E C 2.595 179.236 176.600 0.068 0.000 0.988 262 E CA 1.510 57.929 56.400 0.031 0.000 0.804 262 E CB -0.356 29.356 29.700 0.021 0.000 0.745 262 E HN 0.773 nan 8.360 nan 0.000 0.458 263 K N 1.389 121.826 120.400 0.061 0.000 2.097 263 K HA -0.199 4.123 4.320 0.003 0.000 0.206 263 K C 1.595 178.256 176.600 0.102 0.000 1.049 263 K CA 1.878 58.210 56.287 0.075 0.000 0.933 263 K CB -0.814 31.720 32.500 0.057 0.000 0.717 263 K HN 0.062 nan 8.250 nan 0.000 0.442 264 D N 0.626 121.087 120.400 0.101 0.000 2.104 264 D HA -0.121 4.521 4.640 0.003 0.000 0.194 264 D C 2.000 178.423 176.300 0.205 0.000 0.994 264 D CA 1.433 55.514 54.000 0.135 0.000 0.830 264 D CB -0.146 40.721 40.800 0.112 0.000 0.959 264 D HN 0.414 nan 8.370 nan 0.000 0.452 265 L N 0.752 122.098 121.223 0.205 0.000 2.046 265 L HA -0.153 4.189 4.340 0.003 0.000 0.208 265 L C 2.500 179.597 176.870 0.379 0.000 1.077 265 L CA 1.075 56.114 54.840 0.332 0.000 0.747 265 L CB -0.365 41.837 42.059 0.240 0.000 0.896 265 L HN 0.009 nan 8.230 nan 0.000 0.432 266 E N 0.071 120.416 120.200 0.241 0.000 2.130 266 E HA -0.262 4.090 4.350 0.003 0.000 0.196 266 E C 1.606 178.299 176.600 0.156 0.000 0.998 266 E CA 1.423 57.937 56.400 0.190 0.000 0.806 266 E CB 0.129 29.905 29.700 0.127 0.000 0.738 266 E HN 0.387 nan 8.360 nan 0.000 0.459 267 N N -1.043 117.752 118.700 0.158 0.000 2.356 267 N HA -0.036 4.706 4.740 0.003 0.000 0.178 267 N C -0.621 174.935 175.510 0.076 0.000 1.075 267 N CA 0.003 53.110 53.050 0.096 0.000 0.889 267 N CB 0.159 38.706 38.487 0.100 0.000 0.999 267 N HN 0.142 nan 8.380 nan 0.000 0.464 268 Y N 1.952 122.270 120.300 0.030 0.000 2.610 268 Y HA 0.054 4.606 4.550 0.002 0.000 0.332 268 Y C -0.240 175.587 175.900 -0.121 0.000 1.201 268 Y CA 0.477 58.566 58.100 -0.018 0.000 1.465 268 Y CB 0.348 38.830 38.460 0.036 0.000 1.283 268 Y HN -0.028 nan 8.280 nan 0.000 0.563 269 D N 5.225 125.099 120.400 -0.877 0.000 2.661 269 D HA 0.220 4.862 4.640 0.003 0.000 0.228 269 D C -0.514 175.258 176.300 -0.880 0.000 1.183 269 D CA -0.428 53.178 54.000 -0.657 0.000 0.844 269 D CB 1.885 42.486 40.800 -0.331 0.000 1.555 269 D HN 0.503 nan 8.370 nan 0.000 0.453 270 I N -0.883 119.450 120.570 -0.394 0.000 3.327 270 I HA 0.365 4.537 4.170 0.003 0.000 0.280 270 I C 0.772 176.790 176.117 -0.165 0.000 1.207 270 I CA -0.165 61.016 61.300 -0.197 0.000 1.280 270 I CB -0.082 37.894 38.000 -0.041 0.000 1.417 270 I HN 0.280 nan 8.210 nan 0.000 0.639 271 T N 0.843 115.354 114.554 -0.072 0.000 2.912 271 T HA 0.692 5.044 4.350 0.003 0.000 0.288 271 T C -0.333 174.376 174.700 0.015 0.000 1.030 271 T CA -0.759 61.325 62.100 -0.027 0.000 1.020 271 T CB 1.349 70.222 68.868 0.008 0.000 1.056 271 T HN 0.491 nan 8.240 nan 0.000 0.480 272 I N 2.882 123.464 120.570 0.021 0.000 2.307 272 I HA 0.399 4.571 4.170 0.003 0.000 0.289 272 I C -0.533 175.627 176.117 0.072 0.000 1.021 272 I CA -0.503 60.827 61.300 0.049 0.000 1.224 272 I CB 0.767 38.782 38.000 0.026 0.000 1.376 272 I HN 0.707 nan 8.210 nan 0.000 0.470 273 D N 4.519 124.981 120.400 0.103 0.000 2.185 273 D HA 0.308 4.949 4.640 0.003 0.000 0.247 273 D C -0.032 176.331 176.300 0.104 0.000 1.027 273 D CA -0.394 53.669 54.000 0.105 0.000 0.861 273 D CB 1.815 42.696 40.800 0.134 0.000 1.202 273 D HN 0.381 nan 8.370 nan 0.000 0.453 274 E N 1.660 121.918 120.200 0.096 0.000 2.229 274 E HA 0.339 4.691 4.350 0.003 0.000 0.283 274 E C -2.468 174.187 176.600 0.091 0.000 1.030 274 E CA -1.816 54.654 56.400 0.117 0.000 0.836 274 E CB 0.819 30.592 29.700 0.122 0.000 1.068 274 E HN 0.021 nan 8.360 nan 0.000 0.401 275 P HA 0.070 nan 4.420 nan 0.000 0.269 275 P C -0.620 176.651 177.300 -0.049 0.000 1.215 275 P CA 0.124 63.170 63.100 -0.090 0.000 0.780 275 P CB 0.288 31.817 31.700 -0.286 0.000 0.898 276 I N -1.603 118.880 120.570 -0.145 0.000 2.488 276 I HA 0.620 4.792 4.170 0.003 0.000 0.299 276 I C -0.883 175.141 176.117 -0.155 0.000 0.984 276 I CA -0.773 60.506 61.300 -0.035 0.000 1.250 276 I CB 1.083 39.054 38.000 -0.048 0.000 1.389 276 I HN 0.232 nan 8.210 nan 0.000 0.488 277 W N 3.050 124.335 121.300 -0.026 0.000 2.761 277 W HA 0.791 5.453 4.660 0.003 0.000 0.340 277 W C 0.055 176.563 176.519 -0.018 0.000 1.072 277 W CA -0.538 56.798 57.345 -0.015 0.000 1.215 277 W CB 2.276 31.737 29.460 0.000 0.000 1.420 277 W HN 0.766 nan 8.180 nan 0.000 0.519 278 G N 1.234 110.173 108.800 0.231 0.000 2.659 278 G HA2 0.443 4.405 3.960 0.003 0.000 0.296 278 G HA3 0.443 4.405 3.960 0.003 0.000 0.296 278 G C -1.647 173.369 174.900 0.194 0.000 1.369 278 G CA -0.784 44.409 45.100 0.155 0.000 0.937 278 G HN 0.280 nan 8.290 nan 0.000 0.485 279 D N -0.053 120.442 120.400 0.159 0.000 2.256 279 D HA 0.386 5.028 4.640 0.003 0.000 0.250 279 D C -1.292 175.146 176.300 0.231 0.000 1.093 279 D CA 0.471 54.571 54.000 0.167 0.000 0.882 279 D CB 2.217 43.071 40.800 0.090 0.000 1.185 279 D HN 0.309 nan 8.370 nan 0.000 0.437 280 Y N 2.312 122.674 120.300 0.103 0.000 2.294 280 Y HA 0.025 4.577 4.550 0.004 0.000 0.329 280 Y C -0.521 175.484 175.900 0.174 0.000 1.135 280 Y CA -0.641 57.524 58.100 0.108 0.000 1.213 280 Y CB 0.512 39.025 38.460 0.088 0.000 1.141 280 Y HN 0.216 nan 8.280 nan 0.000 0.446 281 Q N 4.169 123.770 119.800 -0.332 0.000 2.475 281 Q HA -0.228 4.114 4.340 0.003 0.000 0.280 281 Q C 1.112 177.045 176.000 -0.111 0.000 1.234 281 Q CA 1.695 57.323 55.803 -0.292 0.000 0.873 281 Q CB -1.777 26.662 28.738 -0.499 0.000 1.256 281 Q HN 1.695 nan 8.270 nan 0.000 0.475 282 G N -2.178 106.551 108.800 -0.118 0.000 2.217 282 G HA2 -0.354 3.608 3.960 0.003 0.000 0.246 282 G HA3 -0.354 3.608 3.960 0.003 0.000 0.246 282 G C -0.079 174.636 174.900 -0.307 0.000 0.990 282 G CA 0.389 45.349 45.100 -0.232 0.000 0.627 282 G HN 0.348 nan 8.290 nan 0.000 0.522 283 Y N 0.547 120.860 120.300 0.022 0.000 2.458 283 Y HA 0.684 5.236 4.550 0.003 0.000 0.322 283 Y C 0.937 176.915 175.900 0.131 0.000 1.259 283 Y CA -0.553 57.597 58.100 0.083 0.000 1.302 283 Y CB 0.892 39.429 38.460 0.128 0.000 1.314 283 Y HN 0.140 nan 8.280 nan 0.000 0.509 284 Q N 1.473 121.476 119.800 0.338 0.000 2.331 284 Q HA 0.499 4.841 4.340 0.003 0.000 0.267 284 Q C -1.312 174.871 176.000 0.305 0.000 1.006 284 Q CA -0.526 55.486 55.803 0.348 0.000 0.818 284 Q CB 2.287 31.272 28.738 0.411 0.000 1.276 284 Q HN 0.524 nan 8.270 nan 0.000 0.450 285 I N 2.039 122.730 120.570 0.202 0.000 2.315 285 I HA 0.394 4.566 4.170 0.003 0.000 0.291 285 I C -0.120 175.850 176.117 -0.244 0.000 1.006 285 I CA -0.492 60.796 61.300 -0.019 0.000 1.265 285 I CB 1.237 39.197 38.000 -0.066 0.000 1.387 285 I HN 0.553 nan 8.210 nan 0.000 0.475 286 A N 5.075 127.548 122.820 -0.578 0.000 2.276 286 A HA 0.748 5.070 4.320 0.003 0.000 0.316 286 A C -0.161 177.075 177.584 -0.580 0.000 1.229 286 A CA -0.255 51.126 52.037 -1.093 0.000 0.851 286 A CB 1.303 19.376 19.000 -1.545 0.000 1.165 286 A HN 0.674 nan 8.150 nan 0.000 0.513 287 T N 0.097 114.352 114.554 -0.498 0.000 2.681 287 T HA 0.683 5.035 4.350 0.003 0.000 0.296 287 T C -0.409 174.133 174.700 -0.264 0.000 1.157 287 T CA 0.252 62.164 62.100 -0.314 0.000 1.025 287 T CB 1.309 70.026 68.868 -0.251 0.000 1.441 287 T HN 1.086 nan 8.240 nan 0.000 0.504 288 T N 2.343 116.756 114.554 -0.236 0.000 2.799 288 T HA 0.692 5.044 4.350 0.003 0.000 0.286 288 T C -2.592 171.979 174.700 -0.216 0.000 0.973 288 T CA -1.483 60.475 62.100 -0.236 0.000 1.035 288 T CB 1.148 69.791 68.868 -0.374 0.000 0.932 288 T HN 0.413 nan 8.240 nan 0.000 0.469 289 P HA 0.378 nan 4.420 nan 0.000 0.277 289 P C -2.790 174.462 177.300 -0.080 0.000 1.271 289 P CA -2.036 61.008 63.100 -0.093 0.000 0.795 289 P CB -0.677 31.007 31.700 -0.026 0.000 1.101 290 P HA 0.027 nan 4.420 nan 0.000 0.265 290 P C -1.601 175.758 177.300 0.097 0.000 1.187 290 P CA -0.583 62.535 63.100 0.030 0.000 0.766 290 P CB -0.766 30.967 31.700 0.056 0.000 0.820 291 P HA -0.035 nan 4.420 nan 0.000 0.247 291 P C 0.186 177.577 177.300 0.152 0.000 1.225 291 P CA 0.679 63.896 63.100 0.194 0.000 0.768 291 P CB 0.228 32.091 31.700 0.271 0.000 1.020 292 S N 0.545 116.204 115.700 -0.068 0.000 2.545 292 S HA 0.219 4.691 4.470 0.003 0.000 0.275 292 S C 1.458 176.012 174.600 -0.076 0.000 1.299 292 S CA -0.198 57.858 58.200 -0.240 0.000 1.048 292 S CB 0.454 63.262 63.200 -0.653 0.000 0.938 292 S HN 0.159 nan 8.310 nan 0.000 0.496 293 S N 3.646 119.353 115.700 0.012 0.000 2.501 293 S HA 0.118 4.590 4.470 0.003 0.000 0.220 293 S C 1.851 176.535 174.600 0.141 0.000 0.997 293 S CA 0.391 58.669 58.200 0.130 0.000 0.919 293 S CB -0.483 62.839 63.200 0.203 0.000 0.778 293 S HN 0.832 nan 8.310 nan 0.000 0.523 294 G N 1.870 110.676 108.800 0.011 0.000 2.402 294 G HA2 0.133 4.095 3.960 0.003 0.000 0.216 294 G HA3 0.133 4.095 3.960 0.003 0.000 0.216 294 G C 1.399 176.257 174.900 -0.070 0.000 1.162 294 G CA 0.496 45.595 45.100 -0.002 0.000 0.777 294 G HN 0.596 nan 8.290 nan 0.000 0.539 295 G N 1.209 109.918 108.800 -0.152 0.000 2.446 295 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 295 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 295 G C 1.786 176.551 174.900 -0.224 0.000 1.168 295 G CA 0.918 45.905 45.100 -0.189 0.000 0.771 295 G HN 0.425 nan 8.290 nan 0.000 0.551 296 I N -0.199 120.181 120.570 -0.317 0.000 2.163 296 I HA -0.158 4.014 4.170 0.003 0.000 0.243 296 I C 2.366 178.104 176.117 -0.631 0.000 1.085 296 I CA 1.083 62.064 61.300 -0.531 0.000 1.347 296 I CB -0.217 37.296 38.000 -0.812 0.000 1.044 296 I HN 0.100 nan 8.210 nan 0.000 0.408 297 F N -0.505 119.382 119.950 -0.104 0.000 2.512 297 F HA -0.057 4.471 4.527 0.003 0.000 0.296 297 F C 2.050 177.762 175.800 -0.147 0.000 1.110 297 F CA 0.410 58.331 58.000 -0.133 0.000 1.446 297 F CB -0.618 38.263 39.000 -0.198 0.000 1.092 297 F HN -0.005 nan 8.300 nan 0.000 0.554 298 L N -0.315 120.876 121.223 -0.053 0.000 2.083 298 L HA -0.144 4.198 4.340 0.003 0.000 0.209 298 L C 1.858 178.655 176.870 -0.122 0.000 1.083 298 L CA 1.663 56.443 54.840 -0.100 0.000 0.752 298 L CB -0.618 41.364 42.059 -0.128 0.000 0.899 298 L HN 0.029 nan 8.230 nan 0.000 0.433 299 L N -0.892 120.253 121.223 -0.130 0.000 2.131 299 L HA -0.072 4.270 4.340 0.003 0.000 0.206 299 L C 2.536 179.372 176.870 -0.056 0.000 1.087 299 L CA 1.483 56.262 54.840 -0.101 0.000 0.767 299 L CB -1.127 40.869 42.059 -0.105 0.000 0.917 299 L HN 0.451 nan 8.230 nan 0.000 0.441 300 Q N -1.050 118.715 119.800 -0.058 0.000 2.079 300 Q HA -0.177 4.165 4.340 0.003 0.000 0.200 300 Q C 2.249 178.284 176.000 0.058 0.000 0.974 300 Q CA 1.367 57.182 55.803 0.020 0.000 0.840 300 Q CB 0.061 28.849 28.738 0.083 0.000 0.898 300 Q HN 0.424 nan 8.270 nan 0.000 0.430 301 M N 0.298 119.923 119.600 0.043 0.000 2.086 301 M HA -0.128 4.354 4.480 0.003 0.000 0.261 301 M C -0.813 175.517 176.300 0.051 0.000 1.067 301 M CA 1.521 56.844 55.300 0.038 0.000 1.116 301 M CB -1.154 31.445 32.600 -0.002 0.000 1.348 301 M HN 0.119 nan 8.290 nan 0.000 0.407 302 P HA -0.118 nan 4.420 nan 0.000 0.220 302 P C 0.897 178.285 177.300 0.147 0.000 1.148 302 P CA 1.292 64.452 63.100 0.101 0.000 0.803 302 P CB -0.201 31.531 31.700 0.053 0.000 0.782 303 K N -0.568 119.896 120.400 0.107 0.000 2.097 303 K HA -0.042 4.280 4.320 0.003 0.000 0.205 303 K C 2.110 178.775 176.600 0.108 0.000 1.050 303 K CA 1.096 57.442 56.287 0.098 0.000 0.938 303 K CB -0.531 32.007 32.500 0.062 0.000 0.718 303 K HN 0.167 nan 8.250 nan 0.000 0.442 304 I N 1.164 121.804 120.570 0.118 0.000 2.179 304 I HA -0.284 3.888 4.170 0.003 0.000 0.242 304 I C 2.178 178.471 176.117 0.293 0.000 1.088 304 I CA 1.243 62.642 61.300 0.166 0.000 1.357 304 I CB -0.253 37.830 38.000 0.139 0.000 1.051 304 I HN 0.089 nan 8.210 nan 0.000 0.409 305 L N 0.449 121.821 121.223 0.248 0.000 2.191 305 L HA -0.251 4.091 4.340 0.003 0.000 0.212 305 L C 2.132 179.198 176.870 0.328 0.000 1.103 305 L CA 1.444 56.471 54.840 0.311 0.000 0.769 305 L CB -0.654 41.506 42.059 0.169 0.000 0.908 305 L HN 0.331 nan 8.230 nan 0.000 0.438 306 D N -0.435 120.095 120.400 0.217 0.000 2.133 306 D HA -0.339 4.303 4.640 0.003 0.000 0.192 306 D C 2.095 178.447 176.300 0.086 0.000 1.001 306 D CA 1.711 55.793 54.000 0.135 0.000 0.844 306 D CB 0.033 40.892 40.800 0.097 0.000 0.944 306 D HN 0.389 nan 8.370 nan 0.000 0.447 307 H N -1.144 117.897 119.070 -0.049 0.000 2.394 307 H HA -0.170 4.388 4.556 0.003 0.000 0.297 307 H C 1.357 176.503 175.328 -0.303 0.000 1.113 307 H CA 1.925 57.817 56.048 -0.261 0.000 1.277 307 H CB -0.462 28.988 29.762 -0.520 0.000 1.370 307 H HN 0.293 nan 8.280 nan 0.000 0.506 308 F N -0.283 119.629 119.950 -0.062 0.000 2.797 308 F HA 0.089 4.618 4.527 0.003 0.000 0.302 308 F C 0.982 176.750 175.800 -0.053 0.000 1.130 308 F CA 0.476 58.429 58.000 -0.079 0.000 1.387 308 F CB -0.362 38.673 39.000 0.059 0.000 1.107 308 F HN 0.145 nan 8.300 nan 0.000 0.577 309 N N 1.395 120.126 118.700 0.053 0.000 2.642 309 N HA -0.229 4.513 4.740 0.003 0.000 0.269 309 N C 0.725 176.242 175.510 0.011 0.000 1.073 309 N CA 0.136 53.178 53.050 -0.013 0.000 0.748 309 N CB -1.079 37.340 38.487 -0.112 0.000 0.894 309 N HN 0.414 nan 8.380 nan 0.000 0.548 310 L N 0.184 121.460 121.223 0.089 0.000 2.079 310 L HA -0.202 4.140 4.340 0.003 0.000 0.210 310 L C 2.001 178.908 176.870 0.062 0.000 1.081 310 L CA 1.910 56.835 54.840 0.141 0.000 0.752 310 L CB -0.454 41.660 42.059 0.092 0.000 0.896 310 L HN 0.685 nan 8.230 nan 0.000 0.433 311 S N -1.235 114.449 115.700 -0.026 0.000 2.607 311 S HA -0.150 4.322 4.470 0.003 0.000 0.224 311 S C 1.640 176.161 174.600 -0.132 0.000 0.969 311 S CA 0.400 58.566 58.200 -0.057 0.000 0.927 311 S CB -0.194 62.978 63.200 -0.046 0.000 0.772 311 S HN 0.622 nan 8.310 nan 0.000 0.533 312 Q N 0.161 119.805 119.800 -0.259 0.000 2.291 312 Q HA -0.030 4.312 4.340 0.003 0.000 0.205 312 Q C -0.343 175.373 176.000 -0.473 0.000 0.970 312 Q CA 0.562 56.116 55.803 -0.414 0.000 0.876 312 Q CB -0.483 27.902 28.738 -0.588 0.000 0.935 312 Q HN 0.714 nan 8.270 nan 0.000 0.455 313 Y N 1.501 121.735 120.300 -0.110 0.000 2.334 313 Y HA 0.234 4.786 4.550 0.003 0.000 0.328 313 Y C -0.049 175.774 175.900 -0.128 0.000 1.130 313 Y CA -1.402 56.611 58.100 -0.144 0.000 1.163 313 Y CB 0.983 39.316 38.460 -0.213 0.000 1.207 313 Y HN 0.038 nan 8.280 nan 0.000 0.471 314 D N 0.915 121.343 120.400 0.045 0.000 2.478 314 D HA -0.102 4.540 4.640 0.003 0.000 0.234 314 D C 0.957 177.235 176.300 -0.037 0.000 1.154 314 D CA 0.312 54.312 54.000 0.000 0.000 0.874 314 D CB 1.209 42.016 40.800 0.012 0.000 1.198 314 D HN 0.435 nan 8.370 nan 0.000 0.455 315 V N 4.150 124.035 119.914 -0.048 0.000 2.688 315 V HA -0.161 3.961 4.120 0.003 0.000 0.256 315 V C 1.475 177.477 176.094 -0.153 0.000 1.084 315 V CA 1.741 63.984 62.300 -0.095 0.000 1.103 315 V CB -0.436 31.354 31.823 -0.055 0.000 0.688 315 V HN 0.570 nan 8.190 nan 0.000 0.480 316 R N 0.147 120.614 120.500 -0.054 0.000 2.613 316 R HA 0.231 4.573 4.340 0.003 0.000 0.361 316 R C 0.689 177.078 176.300 0.148 0.000 1.072 316 R CA 0.427 56.562 56.100 0.059 0.000 1.089 316 R CB 0.348 30.739 30.300 0.153 0.000 1.343 316 R HN 0.621 nan 8.270 nan 0.000 0.571 317 S N 0.418 116.111 115.700 -0.012 0.000 2.585 317 S HA 0.019 4.491 4.470 0.003 0.000 0.273 317 S C 1.410 176.052 174.600 0.069 0.000 1.339 317 S CA -1.000 57.200 58.200 0.000 0.000 1.028 317 S CB 0.621 63.733 63.200 -0.147 0.000 0.906 317 S HN 0.537 nan 8.310 nan 0.000 0.528 318 W N 2.012 123.377 121.300 0.110 0.000 2.350 318 W HA -0.148 4.514 4.660 0.003 0.000 0.289 318 W C 0.760 177.262 176.519 -0.028 0.000 1.215 318 W CA 1.341 58.753 57.345 0.111 0.000 1.236 318 W CB -1.049 28.431 29.460 0.033 0.000 1.130 318 W HN 0.711 nan 8.180 nan 0.000 0.541 319 E N 1.201 120.676 120.200 -1.209 0.000 2.051 319 E HA -0.232 4.120 4.350 0.003 0.000 0.192 319 E C 2.255 178.372 176.600 -0.806 0.000 0.991 319 E CA 2.135 57.657 56.400 -1.464 0.000 0.799 319 E CB -0.495 27.990 29.700 -2.026 0.000 0.748 319 E HN 0.055 nan 8.360 nan 0.000 0.449 320 K N 0.158 120.195 120.400 -0.605 0.000 2.002 320 K HA -0.172 4.150 4.320 0.003 0.000 0.209 320 K C 1.968 178.390 176.600 -0.296 0.000 1.048 320 K CA 1.425 57.470 56.287 -0.402 0.000 0.930 320 K CB -0.367 31.901 32.500 -0.387 0.000 0.714 320 K HN 0.211 nan 8.250 nan 0.000 0.438 321 Y N 1.414 121.639 120.300 -0.124 0.000 2.207 321 Y HA -0.221 4.331 4.550 0.003 0.000 0.287 321 Y C 2.773 178.627 175.900 -0.077 0.000 1.156 321 Y CA 1.832 59.893 58.100 -0.065 0.000 1.182 321 Y CB -0.717 37.738 38.460 -0.008 0.000 0.979 321 Y HN 0.333 nan 8.280 nan 0.000 0.521 322 Q N 0.681 120.531 119.800 0.083 0.000 2.050 322 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 322 Q C 1.874 177.812 176.000 -0.102 0.000 0.980 322 Q CA 1.826 57.652 55.803 0.038 0.000 0.840 322 Q CB -0.643 28.186 28.738 0.152 0.000 0.898 322 Q HN 0.573 nan 8.270 nan 0.000 0.424 323 L N -0.518 120.583 121.223 -0.203 0.000 2.109 323 L HA -0.125 4.217 4.340 0.003 0.000 0.207 323 L C 2.111 178.861 176.870 -0.201 0.000 1.086 323 L CA 0.271 54.932 54.840 -0.297 0.000 0.760 323 L CB -0.440 41.396 42.059 -0.370 0.000 0.910 323 L HN 0.287 nan 8.230 nan 0.000 0.437 324 L N 0.141 121.289 121.223 -0.125 0.000 1.989 324 L HA -0.196 4.146 4.340 0.003 0.000 0.211 324 L C 2.801 179.627 176.870 -0.073 0.000 1.071 324 L CA 2.228 57.028 54.840 -0.066 0.000 0.749 324 L CB -1.363 40.685 42.059 -0.018 0.000 0.890 324 L HN 0.190 nan 8.230 nan 0.000 0.431 325 A N -1.100 121.664 122.820 -0.093 0.000 1.877 325 A HA -0.183 4.139 4.320 0.003 0.000 0.216 325 A C 2.139 179.508 177.584 -0.358 0.000 1.186 325 A CA 1.524 53.436 52.037 -0.209 0.000 0.620 325 A CB -0.439 18.447 19.000 -0.190 0.000 0.822 325 A HN 0.456 nan 8.150 nan 0.000 0.443 326 E N -0.360 119.698 120.200 -0.237 0.000 2.077 326 E HA -0.129 4.223 4.350 0.003 0.000 0.193 326 E C 2.148 178.700 176.600 -0.079 0.000 0.989 326 E CA 1.722 58.023 56.400 -0.164 0.000 0.800 326 E CB -0.830 28.799 29.700 -0.118 0.000 0.746 326 E HN 0.610 nan 8.360 nan 0.000 0.452 327 T N 1.427 115.929 114.554 -0.087 0.000 2.737 327 T HA -0.104 4.248 4.350 0.003 0.000 0.265 327 T C 2.071 176.779 174.700 0.014 0.000 1.038 327 T CA 1.238 63.323 62.100 -0.026 0.000 1.144 327 T CB -0.164 68.685 68.868 -0.032 0.000 0.866 327 T HN 0.104 nan 8.240 nan 0.000 0.434 328 M N 0.267 119.876 119.600 0.015 0.000 2.080 328 M HA -0.156 4.326 4.480 0.003 0.000 0.260 328 M C 2.352 178.829 176.300 0.295 0.000 1.068 328 M CA 1.523 56.903 55.300 0.132 0.000 1.109 328 M CB -0.474 32.260 32.600 0.223 0.000 1.342 328 M HN 0.245 nan 8.290 nan 0.000 0.405 329 H N 0.161 119.306 119.070 0.126 0.000 2.353 329 H HA -0.136 4.423 4.556 0.004 0.000 0.298 329 H C 1.964 177.333 175.328 0.068 0.000 1.103 329 H CA 1.424 57.528 56.048 0.094 0.000 1.293 329 H CB -0.553 29.236 29.762 0.046 0.000 1.372 329 H HN 0.185 nan 8.280 nan 0.000 0.501 330 L N 0.047 121.374 121.223 0.175 0.000 1.994 330 L HA -0.117 4.225 4.340 0.003 0.000 0.208 330 L C 2.573 179.480 176.870 0.063 0.000 1.071 330 L CA 1.480 56.385 54.840 0.108 0.000 0.745 330 L CB -1.255 40.855 42.059 0.084 0.000 0.892 330 L HN 0.126 nan 8.230 nan 0.000 0.431 331 S N -1.607 114.097 115.700 0.005 0.000 2.368 331 S HA -0.190 4.282 4.470 0.003 0.000 0.225 331 S C 1.950 176.235 174.600 -0.525 0.000 1.030 331 S CA 1.072 59.182 58.200 -0.150 0.000 0.999 331 S CB -0.408 62.724 63.200 -0.114 0.000 0.844 331 S HN 0.353 nan 8.310 nan 0.000 0.459 332 Y N 1.685 121.831 120.300 -0.256 0.000 2.293 332 Y HA -0.029 4.523 4.550 0.003 0.000 0.291 332 Y C 2.549 178.307 175.900 -0.236 0.000 1.137 332 Y CA 0.431 58.362 58.100 -0.282 0.000 1.202 332 Y CB -0.815 37.568 38.460 -0.129 0.000 0.990 332 Y HN 0.261 nan 8.280 nan 0.000 0.537 333 A N 0.094 122.917 122.820 0.004 0.000 1.877 333 A HA -0.196 4.126 4.320 0.003 0.000 0.216 333 A C 1.942 179.507 177.584 -0.031 0.000 1.186 333 A CA 2.024 54.055 52.037 -0.009 0.000 0.620 333 A CB -0.749 18.271 19.000 0.033 0.000 0.822 333 A HN 0.320 nan 8.150 nan 0.000 0.443 334 D N -0.758 119.643 120.400 0.002 0.000 2.123 334 D HA -0.166 4.476 4.640 0.003 0.000 0.196 334 D C 2.071 178.398 176.300 0.044 0.000 0.992 334 D CA 1.121 55.231 54.000 0.183 0.000 0.833 334 D CB -0.357 40.697 40.800 0.424 0.000 0.954 334 D HN 0.422 nan 8.370 nan 0.000 0.455 335 R N 0.735 120.953 120.500 -0.470 0.000 2.096 335 R HA -0.155 4.187 4.340 0.003 0.000 0.240 335 R C 1.996 178.250 176.300 -0.078 0.000 1.139 335 R CA 1.651 57.533 56.100 -0.363 0.000 0.952 335 R CB -0.329 29.631 30.300 -0.566 0.000 0.854 335 R HN 0.135 nan 8.270 nan 0.000 0.436 336 A N -0.332 122.427 122.820 -0.101 0.000 2.019 336 A HA -0.081 4.241 4.320 0.003 0.000 0.219 336 A C 2.180 179.692 177.584 -0.121 0.000 1.164 336 A CA 1.726 53.715 52.037 -0.080 0.000 0.644 336 A CB -0.224 18.733 19.000 -0.071 0.000 0.805 336 A HN 0.416 nan 8.150 nan 0.000 0.449 337 S N -2.335 113.240 115.700 -0.208 0.000 2.439 337 S HA 0.090 4.562 4.470 0.003 0.000 0.224 337 S C 1.091 175.417 174.600 -0.457 0.000 1.029 337 S CA 0.827 58.757 58.200 -0.452 0.000 0.946 337 S CB -0.197 62.464 63.200 -0.898 0.000 0.797 337 S HN 0.704 nan 8.310 nan 0.000 0.504 338 Y N 0.202 120.568 120.300 0.110 0.000 2.432 338 Y HA 0.571 5.123 4.550 0.004 0.000 0.252 338 Y C 0.544 176.458 175.900 0.023 0.000 1.097 338 Y CA -0.901 57.283 58.100 0.140 0.000 1.250 338 Y CB 0.118 38.692 38.460 0.190 0.000 1.245 338 Y HN 0.105 nan 8.280 nan 0.000 0.522 339 A N 0.468 123.364 122.820 0.126 0.000 2.292 339 A HA 0.824 5.146 4.320 0.003 0.000 0.319 339 A C 0.442 178.035 177.584 0.015 0.000 1.206 339 A CA 0.229 52.337 52.037 0.118 0.000 0.835 339 A CB 0.366 19.498 19.000 0.220 0.000 1.164 339 A HN 0.326 nan 8.150 nan 0.000 0.505 340 G N 0.354 109.178 108.800 0.040 0.000 2.548 340 G HA2 0.453 4.415 3.960 0.003 0.000 0.301 340 G HA3 0.453 4.415 3.960 0.003 0.000 0.301 340 G C -1.680 173.284 174.900 0.107 0.000 1.349 340 G CA -0.585 44.542 45.100 0.045 0.000 0.792 340 G HN 0.623 nan 8.290 nan 0.000 0.481 341 D N 0.897 121.375 120.400 0.131 0.000 2.382 341 D HA 0.203 4.845 4.640 0.003 0.000 0.259 341 D C -0.864 175.584 176.300 0.246 0.000 1.224 341 D CA -1.685 52.432 54.000 0.195 0.000 0.894 341 D CB 1.707 42.631 40.800 0.207 0.000 1.127 341 D HN 0.047 nan 8.370 nan 0.000 0.487 342 P HA -0.058 nan 4.420 nan 0.000 0.237 342 P C 0.669 178.064 177.300 0.158 0.000 1.178 342 P CA 0.565 63.769 63.100 0.174 0.000 0.766 342 P CB 0.416 32.193 31.700 0.128 0.000 0.876 343 E N -1.251 119.062 120.200 0.189 0.000 2.274 343 E HA -0.068 4.284 4.350 0.003 0.000 0.194 343 E C 0.971 177.497 176.600 -0.124 0.000 0.996 343 E CA 0.942 57.373 56.400 0.052 0.000 0.840 343 E CB -0.225 29.524 29.700 0.081 0.000 0.772 343 E HN 0.353 nan 8.360 nan 0.000 0.491 344 F N -0.685 119.317 119.950 0.085 0.000 2.712 344 F HA 0.090 4.619 4.527 0.004 0.000 0.297 344 F C 0.681 176.555 175.800 0.123 0.000 1.114 344 F CA -0.290 57.764 58.000 0.091 0.000 1.305 344 F CB 0.951 40.002 39.000 0.085 0.000 1.086 344 F HN -0.215 nan 8.300 nan 0.000 0.599 345 V N -2.282 117.821 119.914 0.315 0.000 3.114 345 V HA 0.571 4.693 4.120 0.003 0.000 0.308 345 V C -1.042 175.244 176.094 0.320 0.000 1.168 345 V CA -1.087 61.412 62.300 0.332 0.000 1.015 345 V CB 1.859 33.889 31.823 0.345 0.000 1.050 345 V HN -0.026 nan 8.190 nan 0.000 0.433 346 N N 1.762 120.708 118.700 0.411 0.000 2.437 346 N HA 0.472 5.214 4.740 0.003 0.000 0.243 346 N C -0.798 175.046 175.510 0.556 0.000 1.041 346 N CA -0.126 53.169 53.050 0.408 0.000 0.940 346 N CB 1.012 39.717 38.487 0.364 0.000 1.133 346 N HN 0.709 nan 8.380 nan 0.000 0.506 347 V N 6.114 126.236 119.914 0.346 0.000 2.383 347 V HA 0.352 4.474 4.120 0.003 0.000 0.275 347 V C -1.694 174.410 176.094 0.016 0.000 1.036 347 V CA -1.338 61.101 62.300 0.233 0.000 0.889 347 V CB 1.425 33.325 31.823 0.129 0.000 0.985 347 V HN 0.592 nan 8.190 nan 0.000 0.459 348 P HA 0.140 nan 4.420 nan 0.000 0.230 348 P C 0.907 177.937 177.300 -0.450 0.000 1.791 348 P CA -0.017 62.660 63.100 -0.705 0.000 1.020 348 P CB 0.594 31.266 31.700 -1.713 0.000 1.977 349 L N 1.926 123.004 121.223 -0.242 0.000 1.994 349 L HA -0.241 4.101 4.340 0.003 0.000 0.208 349 L C 2.720 179.482 176.870 -0.181 0.000 1.071 349 L CA 2.743 57.464 54.840 -0.199 0.000 0.745 349 L CB -0.637 41.352 42.059 -0.117 0.000 0.892 349 L HN 0.091 nan 8.230 nan 0.000 0.431 350 K N -0.172 120.152 120.400 -0.127 0.000 2.063 350 K HA -0.118 4.204 4.320 0.003 0.000 0.208 350 K C 1.957 178.512 176.600 -0.074 0.000 1.048 350 K CA 1.565 57.813 56.287 -0.065 0.000 0.928 350 K CB -2.055 30.441 32.500 -0.008 0.000 0.713 350 K HN 0.655 nan 8.250 nan 0.000 0.442 351 G N 0.746 109.431 108.800 -0.192 0.000 2.421 351 G HA2 -0.149 3.813 3.960 0.003 0.000 0.216 351 G HA3 -0.149 3.813 3.960 0.003 0.000 0.216 351 G C 1.748 176.379 174.900 -0.449 0.000 1.171 351 G CA 0.954 45.892 45.100 -0.270 0.000 0.775 351 G HN 0.422 nan 8.290 nan 0.000 0.543 352 L N -0.298 120.618 121.223 -0.512 0.000 2.353 352 L HA 0.086 4.428 4.340 0.003 0.000 0.220 352 L C 2.043 178.862 176.870 -0.086 0.000 1.133 352 L CA 0.548 55.131 54.840 -0.428 0.000 0.798 352 L CB -0.063 41.805 42.059 -0.318 0.000 0.922 352 L HN 0.202 nan 8.230 nan 0.000 0.445 353 L N -2.662 118.513 121.223 -0.080 0.000 2.858 353 L HA 0.153 4.495 4.340 0.003 0.000 0.251 353 L C 0.451 177.328 176.870 0.012 0.000 1.149 353 L CA -0.509 54.324 54.840 -0.012 0.000 0.955 353 L CB -0.063 41.959 42.059 -0.061 0.000 1.289 353 L HN 0.084 nan 8.230 nan 0.000 0.542 354 H N 2.330 121.358 119.070 -0.070 0.000 3.034 354 H HA -0.014 4.544 4.556 0.003 0.000 0.324 354 H C -1.547 173.719 175.328 -0.104 0.000 1.015 354 H CA -0.670 55.325 56.048 -0.088 0.000 1.429 354 H CB 1.082 30.764 29.762 -0.134 0.000 1.429 354 H HN -0.124 nan 8.280 nan 0.000 0.585 355 P HA -0.197 nan 4.420 nan 0.000 0.216 355 P C 0.771 178.048 177.300 -0.037 0.000 1.150 355 P CA 1.454 64.477 63.100 -0.129 0.000 0.843 355 P CB 0.331 31.919 31.700 -0.187 0.000 0.787 356 D N -2.410 118.065 120.400 0.125 0.000 2.194 356 D HA -0.136 4.506 4.640 0.003 0.000 0.204 356 D C 1.860 177.948 176.300 -0.354 0.000 0.964 356 D CA 0.854 54.837 54.000 -0.029 0.000 0.846 356 D CB -0.761 40.121 40.800 0.138 0.000 0.962 356 D HN 0.194 nan 8.370 nan 0.000 0.490 357 Y N 1.695 121.521 120.300 -0.789 0.000 2.163 357 Y HA -0.180 4.372 4.550 0.003 0.000 0.288 357 Y C 2.128 177.905 175.900 -0.205 0.000 1.136 357 Y CA 1.043 58.783 58.100 -0.600 0.000 1.147 357 Y CB -0.205 37.944 38.460 -0.518 0.000 0.987 357 Y HN -0.168 nan 8.280 nan 0.000 0.509 358 I N 0.723 121.216 120.570 -0.129 0.000 2.151 358 I HA -0.355 3.817 4.170 0.003 0.000 0.243 358 I C 2.183 178.205 176.117 -0.157 0.000 1.080 358 I CA 1.731 62.960 61.300 -0.117 0.000 1.339 358 I CB -1.277 36.707 38.000 -0.026 0.000 1.039 358 I HN 0.292 nan 8.210 nan 0.000 0.409 359 K N 0.527 120.839 120.400 -0.145 0.000 2.032 359 K HA -0.206 4.116 4.320 0.003 0.000 0.209 359 K C 2.004 178.516 176.600 -0.146 0.000 1.048 359 K CA 1.478 57.678 56.287 -0.144 0.000 0.927 359 K CB -0.195 32.241 32.500 -0.108 0.000 0.712 359 K HN 0.380 nan 8.250 nan 0.000 0.441 360 E N 0.182 120.285 120.200 -0.163 0.000 2.097 360 E HA -0.194 4.158 4.350 0.003 0.000 0.196 360 E C 2.099 178.603 176.600 -0.160 0.000 1.000 360 E CA 1.004 57.321 56.400 -0.139 0.000 0.804 360 E CB 0.120 29.738 29.700 -0.138 0.000 0.740 360 E HN 0.171 nan 8.360 nan 0.000 0.454 361 R N 0.564 120.913 120.500 -0.251 0.000 2.073 361 R HA -0.063 4.279 4.340 0.003 0.000 0.229 361 R C 2.198 178.484 176.300 -0.023 0.000 1.120 361 R CA 0.963 56.964 56.100 -0.165 0.000 0.967 361 R CB -0.592 29.577 30.300 -0.219 0.000 0.862 361 R HN 0.344 nan 8.270 nan 0.000 0.436 362 Q N 0.625 120.416 119.800 -0.016 0.000 2.135 362 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 362 Q C 2.470 178.517 176.000 0.078 0.000 0.981 362 Q CA 2.181 58.035 55.803 0.084 0.000 0.856 362 Q CB -0.270 28.399 28.738 -0.115 0.000 0.902 362 Q HN 0.563 nan 8.270 nan 0.000 0.425 363 Q N 0.753 120.539 119.800 -0.023 0.000 2.291 363 Q HA -0.072 4.270 4.340 0.003 0.000 0.206 363 Q C 1.784 177.817 176.000 0.057 0.000 0.976 363 Q CA 1.200 57.002 55.803 -0.002 0.000 0.875 363 Q CB -0.726 27.995 28.738 -0.028 0.000 0.927 363 Q HN 0.464 nan 8.270 nan 0.000 0.450 364 L N -0.457 120.802 121.223 0.060 0.000 2.554 364 L HA 0.247 4.589 4.340 0.003 0.000 0.226 364 L C 0.526 177.449 176.870 0.089 0.000 1.137 364 L CA 0.055 54.934 54.840 0.065 0.000 0.863 364 L CB 0.206 42.293 42.059 0.046 0.000 0.985 364 L HN 0.326 nan 8.230 nan 0.000 0.451 365 I N 0.323 120.978 120.570 0.142 0.000 2.377 365 I HA 0.236 4.408 4.170 0.003 0.000 0.293 365 I C -0.534 175.686 176.117 0.173 0.000 0.987 365 I CA -0.342 61.024 61.300 0.108 0.000 1.185 365 I CB 1.333 39.348 38.000 0.025 0.000 1.341 365 I HN 0.063 nan 8.210 nan 0.000 0.455 366 N N 6.284 125.038 118.700 0.091 0.000 2.296 366 N HA 0.329 5.071 4.740 0.003 0.000 0.294 366 N C 0.692 176.250 175.510 0.079 0.000 1.033 366 N CA -0.634 52.493 53.050 0.129 0.000 0.839 366 N CB 3.017 41.571 38.487 0.112 0.000 1.395 366 N HN 0.575 nan 8.380 nan 0.000 0.479 367 L N 1.175 122.463 121.223 0.108 0.000 2.043 367 L HA -0.237 4.105 4.340 0.003 0.000 0.212 367 L C 1.403 178.413 176.870 0.232 0.000 1.075 367 L CA 2.403 57.297 54.840 0.090 0.000 0.752 367 L CB -0.113 41.995 42.059 0.082 0.000 0.891 367 L HN 0.730 nan 8.230 nan 0.000 0.432 368 D N -1.843 118.675 120.400 0.197 0.000 2.501 368 D HA 0.492 5.134 4.640 0.003 0.000 0.226 368 D C 0.482 176.832 176.300 0.082 0.000 1.198 368 D CA 0.733 54.838 54.000 0.175 0.000 0.830 368 D CB 0.272 nan 40.800 nan 0.000 1.014 368 D HN 0.422 nan 8.370 nan 0.000 0.496 369 Q N -0.780 119.067 119.800 0.078 0.000 2.511 369 Q HA 0.806 5.148 4.340 0.003 0.000 0.289 369 Q C -0.593 175.436 176.000 0.049 0.000 1.021 369 Q CA -0.136 55.695 55.803 0.047 0.000 0.785 369 Q CB 1.275 30.038 28.738 0.041 0.000 1.472 369 Q HN 1.205 nan 8.270 nan 0.000 0.411 370 V N 0.051 119.989 119.914 0.039 0.000 2.472 370 V HA 0.745 4.867 4.120 0.003 0.000 0.290 370 V C -0.273 175.855 176.094 0.057 0.000 1.037 370 V CA -0.739 61.591 62.300 0.050 0.000 0.908 370 V CB 1.746 33.601 31.823 0.054 0.000 0.985 370 V HN 0.938 nan 8.190 nan 0.000 0.454 371 N N 4.632 123.377 118.700 0.073 0.000 2.399 371 N HA 0.282 5.024 4.740 0.003 0.000 0.259 371 N C 0.935 176.493 175.510 0.079 0.000 1.160 371 N CA 0.677 53.769 53.050 0.071 0.000 0.946 371 N CB 1.533 40.068 38.487 0.079 0.000 1.156 371 N HN 0.980 nan 8.380 nan 0.000 0.489 372 K N 2.298 122.726 120.400 0.047 0.000 2.439 372 K HA -0.021 4.301 4.320 0.003 0.000 0.197 372 K C 1.140 177.741 176.600 0.002 0.000 1.041 372 K CA 1.740 58.042 56.287 0.025 0.000 0.970 372 K CB -0.745 31.763 32.500 0.015 0.000 0.773 372 K HN 0.721 nan 8.250 nan 0.000 0.479 373 K N 1.956 122.363 120.400 0.012 0.000 3.253 373 K HA 0.349 4.671 4.320 0.003 0.000 0.174 373 K C -2.960 173.647 176.600 0.012 0.000 1.071 373 K CA -1.105 55.183 56.287 0.002 0.000 0.836 373 K CB 0.077 32.584 32.500 0.012 0.000 0.922 373 K HN 0.356 nan 8.250 nan 0.000 0.565 374 P HA 0.511 nan 4.420 nan 0.000 0.280 374 P C -0.341 176.971 177.300 0.019 0.000 1.244 374 P CA 0.066 63.184 63.100 0.028 0.000 0.784 374 P CB 1.482 33.206 31.700 0.040 0.000 0.913 375 K N 1.004 121.434 120.400 0.049 0.000 2.466 375 K HA 0.765 5.087 4.320 0.003 0.000 0.260 375 K C -0.272 176.389 176.600 0.101 0.000 1.011 375 K CA -0.438 55.883 56.287 0.057 0.000 0.871 375 K CB 1.154 nan 32.500 nan 0.000 1.404 375 K HN 0.603 nan 8.250 nan 0.000 0.450 376 A N 0.411 123.301 122.820 0.117 0.000 2.483 376 A HA 0.551 4.873 4.320 0.003 0.000 0.238 376 A C 1.026 178.797 177.584 0.311 0.000 1.070 376 A CA 0.637 52.809 52.037 0.224 0.000 0.770 376 A CB -0.302 18.797 19.000 0.164 0.000 1.008 376 A HN 1.566 nan 8.150 nan 0.000 0.497 377 G N -0.475 108.591 108.800 0.443 0.000 2.509 377 G HA2 0.441 4.403 3.960 0.003 0.000 0.269 377 G HA3 0.441 4.403 3.960 0.003 0.000 0.269 377 G C -0.788 174.417 174.900 0.508 0.000 1.416 377 G CA 0.161 45.537 45.100 0.459 0.000 1.052 377 G HN 0.706 nan 8.290 nan 0.000 0.542 378 D N -0.506 120.180 120.400 0.477 0.000 2.404 378 D HA 0.321 4.963 4.640 0.003 0.000 0.267 378 D C -1.225 175.156 176.300 0.134 0.000 1.194 378 D CA -2.053 52.120 54.000 0.288 0.000 0.910 378 D CB 1.603 42.567 40.800 0.275 0.000 1.090 378 D HN -0.005 nan 8.370 nan 0.000 0.511 379 P HA -0.153 nan 4.420 nan 0.000 0.218 379 P C 1.174 178.168 177.300 -0.509 0.000 1.146 379 P CA 0.965 63.576 63.100 -0.815 0.000 0.813 379 P CB 0.006 30.952 31.700 -1.256 0.000 0.778 380 W N 1.106 122.277 121.300 -0.215 0.000 2.421 380 W HA -0.008 4.654 4.660 0.003 0.000 0.270 380 W C 2.371 178.788 176.519 -0.171 0.000 1.233 380 W CA 0.439 57.690 57.345 -0.156 0.000 1.226 380 W CB -0.725 28.667 29.460 -0.113 0.000 1.121 380 W HN -0.023 nan 8.180 nan 0.000 0.579 381 K N -0.618 119.747 120.400 -0.058 0.000 2.211 381 K HA -0.176 4.146 4.320 0.003 0.000 0.204 381 K C 0.543 176.779 176.600 -0.606 0.000 1.047 381 K CA 1.160 57.220 56.287 -0.378 0.000 0.935 381 K CB -0.406 31.711 32.500 -0.638 0.000 0.728 381 K HN 0.319 nan 8.250 nan 0.000 0.452 382 Y N 0.573 120.782 120.300 -0.152 0.000 2.584 382 Y HA 0.107 4.658 4.550 0.003 0.000 0.254 382 Y C 0.289 176.085 175.900 -0.173 0.000 1.177 382 Y CA -0.646 57.276 58.100 -0.296 0.000 1.216 382 Y CB 0.482 38.658 38.460 -0.474 0.000 1.172 382 Y HN 0.093 nan 8.280 nan 0.000 0.529 383 Q N -2.210 117.591 119.800 0.001 0.000 2.738 383 Q HA 0.634 4.976 4.340 0.003 0.000 0.301 383 Q C -0.883 175.185 176.000 0.113 0.000 0.901 383 Q CA -0.950 54.884 55.803 0.052 0.000 0.756 383 Q CB 0.774 29.522 28.738 0.016 0.000 1.463 383 Q HN 0.026 nan 8.270 nan 0.000 0.432 384 E N -0.114 120.156 120.200 0.116 0.000 2.390 384 E HA 0.551 4.903 4.350 0.003 0.000 0.261 384 E C 0.771 177.489 176.600 0.196 0.000 1.076 384 E CA 0.279 56.750 56.400 0.118 0.000 0.905 384 E CB 0.149 29.897 29.700 0.079 0.000 0.984 384 E HN 1.551 nan 8.360 nan 0.000 0.427 385 G N -0.273 108.578 108.800 0.085 0.000 2.681 385 G HA2 0.331 4.293 3.960 0.003 0.000 0.220 385 G HA3 0.331 4.293 3.960 0.003 0.000 0.220 385 G C 0.384 175.167 174.900 -0.196 0.000 1.353 385 G CA 0.337 45.446 45.100 0.015 0.000 0.872 385 G HN 2.275 nan 8.290 nan 0.000 0.557 386 S N -1.609 113.774 115.700 -0.527 0.000 2.587 386 S HA 0.933 5.405 4.470 0.003 0.000 0.269 386 S C -0.326 173.659 174.600 -1.026 0.000 1.154 386 S CA 0.506 58.084 58.200 -1.036 0.000 0.824 386 S CB 1.329 64.202 63.200 -0.544 0.000 1.118 386 S HN 2.599 nan 8.310 nan 0.000 0.462 387 A N 0.864 122.981 122.820 -1.171 0.000 2.312 387 A HA 0.713 5.035 4.320 0.003 0.000 0.328 387 A C 0.092 177.338 177.584 -0.563 0.000 1.158 387 A CA -0.798 50.753 52.037 -0.809 0.000 0.821 387 A CB 0.548 18.852 19.000 -1.160 0.000 1.170 387 A HN 0.933 nan 8.150 nan 0.000 0.490 388 N N 0.947 119.435 118.700 -0.354 0.000 2.598 388 N HA 0.331 5.073 4.740 0.003 0.000 0.309 388 N C -1.489 174.015 175.510 -0.010 0.000 1.645 388 N CA -0.125 52.831 53.050 -0.156 0.000 0.936 388 N CB 0.245 38.703 38.487 -0.049 0.000 1.323 388 N HN 0.656 nan 8.380 nan 0.000 0.497 389 Y N -2.478 117.861 120.300 0.065 0.000 2.609 389 Y HA 0.809 5.360 4.550 0.002 0.000 0.342 389 Y C -0.738 175.205 175.900 0.071 0.000 1.058 389 Y CA -1.183 56.964 58.100 0.079 0.000 1.055 389 Y CB 0.427 38.956 38.460 0.115 0.000 1.292 389 Y HN -0.101 nan 8.280 nan 0.000 0.476 390 K N 1.095 121.671 120.400 0.294 0.000 2.535 390 K HA 0.452 4.774 4.320 0.003 0.000 0.251 390 K C -1.273 175.432 176.600 0.175 0.000 0.942 390 K CA -1.003 55.409 56.287 0.208 0.000 0.798 390 K CB 1.890 34.447 32.500 0.094 0.000 1.267 390 K HN 0.934 nan 8.250 nan 0.000 0.434 391 Q N 1.487 121.368 119.800 0.136 0.000 2.337 391 Q HA 0.437 4.779 4.340 0.003 0.000 0.270 391 Q C -0.707 175.317 176.000 0.039 0.000 1.002 391 Q CA -0.149 55.687 55.803 0.054 0.000 0.888 391 Q CB 0.785 29.515 28.738 -0.013 0.000 1.222 391 Q HN 0.523 nan 8.270 nan 0.000 0.400 392 V N 1.936 121.866 119.914 0.027 0.000 2.769 392 V HA 0.388 4.509 4.120 0.003 0.000 0.312 392 V C -0.097 176.002 176.094 0.010 0.000 1.061 392 V CA -0.502 61.813 62.300 0.025 0.000 0.931 392 V CB 1.465 33.308 31.823 0.034 0.000 1.010 392 V HN 0.936 nan 8.190 nan 0.000 0.433 393 E N 2.901 123.106 120.200 0.007 0.000 2.384 393 E HA 0.363 4.715 4.350 0.003 0.000 0.266 393 E C -0.300 176.300 176.600 -0.000 0.000 1.012 393 E CA -0.397 56.002 56.400 -0.003 0.000 0.901 393 E CB 0.337 30.035 29.700 -0.003 0.000 0.967 393 E HN 0.570 nan 8.360 nan 0.000 0.435 394 Q N 1.949 121.742 119.800 -0.011 0.000 2.266 394 Q HA 0.478 4.820 4.340 0.003 0.000 0.261 394 Q C -1.462 174.527 176.000 -0.018 0.000 0.985 394 Q CA -1.517 54.280 55.803 -0.009 0.000 0.873 394 Q CB 1.025 29.751 28.738 -0.020 0.000 1.306 394 Q HN 0.793 nan 8.270 nan 0.000 0.447 395 P HA 0.000 nan 4.420 nan 0.000 0.216 395 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 395 P CB 0.000 31.706 31.700 0.011 0.000 0.726