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 3gj2_1_C DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE HQSALSKDPN EKRDHMVLLE FVTAAGI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.580 176.600 -0.034 0.000 0.988 3 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 G N 0.505 109.300 108.800 -0.008 0.000 2.692 4 G HA2 0.064 4.024 3.960 0.000 0.000 0.209 4 G HA3 0.064 4.024 3.960 0.000 0.000 0.209 4 G C 1.426 176.410 174.900 0.139 0.000 1.166 4 G CA 1.317 46.442 45.100 0.042 0.000 0.844 4 G HN 0.335 nan 8.290 nan 0.000 0.596 5 E N 0.751 120.999 120.200 0.080 0.000 2.169 5 E HA -0.186 4.164 4.350 0.000 0.000 0.202 5 E C 2.816 179.509 176.600 0.154 0.000 1.016 5 E CA 1.873 58.341 56.400 0.113 0.000 0.817 5 E CB -0.995 28.716 29.700 0.017 0.000 0.736 5 E HN 0.781 nan 8.360 nan 0.000 0.462 6 E N 0.305 120.542 120.200 0.061 0.000 2.219 6 E HA -0.118 4.232 4.350 0.000 0.000 0.198 6 E C 1.976 178.562 176.600 -0.024 0.000 0.998 6 E CA 1.552 57.960 56.400 0.013 0.000 0.818 6 E CB -0.848 nan 29.700 nan 0.000 0.741 6 E HN 0.531 nan 8.360 nan 0.000 0.477 7 L N -1.872 119.312 121.223 -0.066 0.000 2.554 7 L HA 0.203 4.543 4.340 0.000 0.000 0.226 7 L C 1.017 177.674 176.870 -0.355 0.000 1.137 7 L CA 0.275 54.920 54.840 -0.325 0.000 0.863 7 L CB 0.272 41.918 42.059 -0.687 0.000 0.985 7 L HN 0.283 nan 8.230 nan 0.000 0.451 8 F N -1.572 118.409 119.950 0.051 0.000 2.735 8 F HA 0.079 4.606 4.527 0.000 0.000 0.304 8 F C 2.047 177.909 175.800 0.103 0.000 1.119 8 F CA 0.040 58.102 58.000 0.104 0.000 1.280 8 F CB -0.106 38.917 39.000 0.038 0.000 0.994 8 F HN -0.027 nan 8.300 nan 0.000 0.520 9 T N -3.046 111.613 114.554 0.174 0.000 3.014 9 T HA 0.246 4.596 4.350 0.000 0.000 0.263 9 T C 1.367 176.149 174.700 0.136 0.000 1.078 9 T CA 0.744 62.924 62.100 0.133 0.000 1.135 9 T CB -0.191 68.721 68.868 0.074 0.000 0.895 9 T HN 0.181 nan 8.240 nan 0.000 0.480 10 G N 0.786 109.665 108.800 0.131 0.000 2.857 10 G HA2 0.555 4.515 3.960 0.000 0.000 0.217 10 G HA3 0.555 4.515 3.960 0.000 0.000 0.217 10 G C -0.924 174.085 174.900 0.181 0.000 1.357 10 G CA -0.702 44.478 45.100 0.134 0.000 1.033 10 G HN 0.250 nan 8.290 nan 0.000 0.571 11 V N 0.060 120.058 119.914 0.139 0.000 2.530 11 V HA 0.378 4.498 4.120 0.000 0.000 0.282 11 V C -0.107 176.061 176.094 0.123 0.000 1.048 11 V CA -0.245 62.131 62.300 0.126 0.000 0.997 11 V CB 1.116 32.976 31.823 0.062 0.000 0.987 11 V HN 0.342 nan 8.190 nan 0.000 0.477 12 V N 7.819 127.833 119.914 0.167 0.000 2.540 12 V HA 0.435 4.555 4.120 0.000 0.000 0.302 12 V C -2.236 173.901 176.094 0.071 0.000 1.035 12 V CA -1.836 60.578 62.300 0.189 0.000 0.873 12 V CB 2.214 34.271 31.823 0.390 0.000 0.992 12 V HN 0.740 nan 8.190 nan 0.000 0.428 13 P HA 0.439 nan 4.420 nan 0.000 0.275 13 P C -0.884 176.396 177.300 -0.034 0.000 1.228 13 P CA -0.071 63.014 63.100 -0.026 0.000 0.786 13 P CB 1.364 33.056 31.700 -0.012 0.000 0.927 14 I N 2.012 122.526 120.570 -0.093 0.000 2.646 14 I HA 0.468 4.638 4.170 0.000 0.000 0.299 14 I C -0.389 175.677 176.117 -0.086 0.000 1.036 14 I CA -1.111 60.139 61.300 -0.083 0.000 1.074 14 I CB 2.184 40.098 38.000 -0.144 0.000 1.258 14 I HN 0.187 nan 8.210 nan 0.000 0.430 15 L N 6.281 127.474 121.223 -0.050 0.000 2.431 15 L HA 0.725 5.065 4.340 0.000 0.000 0.266 15 L C -1.542 175.332 176.870 0.008 0.000 0.978 15 L CA -0.442 54.372 54.840 -0.043 0.000 0.822 15 L CB 2.082 44.123 42.059 -0.030 0.000 1.310 15 L HN 0.302 nan 8.230 nan 0.000 0.409 16 V N 3.848 123.778 119.914 0.027 0.000 2.531 16 V HA 0.682 4.802 4.120 0.000 0.000 0.301 16 V C -0.867 175.307 176.094 0.134 0.000 1.034 16 V CA -0.550 61.831 62.300 0.136 0.000 0.865 16 V CB 1.703 33.692 31.823 0.277 0.000 0.995 16 V HN 0.726 nan 8.190 nan 0.000 0.424 17 E N 4.266 124.554 120.200 0.147 0.000 2.224 17 E HA 0.579 4.929 4.350 0.000 0.000 0.265 17 E C -1.258 175.444 176.600 0.171 0.000 0.878 17 E CA -0.468 56.014 56.400 0.137 0.000 0.759 17 E CB 3.127 32.877 29.700 0.083 0.000 1.164 17 E HN 0.638 nan 8.360 nan 0.000 0.414 18 L N 2.534 123.878 121.223 0.201 0.000 2.385 18 L HA 0.477 4.817 4.340 0.000 0.000 0.273 18 L C -1.209 175.690 176.870 0.049 0.000 0.990 18 L CA -0.586 54.357 54.840 0.172 0.000 0.821 18 L CB 1.459 43.719 42.059 0.335 0.000 1.279 18 L HN 0.237 nan 8.230 nan 0.000 0.412 19 D N 4.164 124.534 120.400 -0.050 0.000 2.256 19 D HA 0.559 5.199 4.640 0.000 0.000 0.240 19 D C -0.242 175.843 176.300 -0.357 0.000 1.062 19 D CA -0.035 53.860 54.000 -0.175 0.000 0.832 19 D CB 2.211 42.946 40.800 -0.108 0.000 1.135 19 D HN 0.721 nan 8.370 nan 0.000 0.484 20 G N 0.614 108.964 108.800 -0.750 0.000 2.481 20 G HA2 0.483 4.443 3.960 0.000 0.000 0.315 20 G HA3 0.483 4.443 3.960 0.000 0.000 0.315 20 G C -1.237 173.148 174.900 -0.859 0.000 1.231 20 G CA -0.453 43.964 45.100 -1.137 0.000 0.968 20 G HN 0.296 nan 8.290 nan 0.000 0.482 21 D N 0.676 120.802 120.400 -0.457 0.000 2.365 21 D HA 0.291 4.931 4.640 0.000 0.000 0.235 21 D C -1.280 175.022 176.300 0.003 0.000 1.368 21 D CA -0.234 53.671 54.000 -0.159 0.000 1.001 21 D CB 1.718 42.448 40.800 -0.116 0.000 1.364 21 D HN 0.158 nan 8.370 nan 0.000 0.577 22 V N 4.499 124.503 119.914 0.149 0.000 2.334 22 V HA 0.311 4.431 4.120 0.000 0.000 0.281 22 V C 0.283 176.470 176.094 0.154 0.000 1.016 22 V CA -0.747 61.652 62.300 0.166 0.000 0.832 22 V CB 1.106 32.989 31.823 0.100 0.000 0.999 22 V HN 0.611 nan 8.190 nan 0.000 0.439 23 N N 4.439 123.230 118.700 0.151 0.000 2.727 23 N HA -0.221 4.519 4.740 0.000 0.000 0.249 23 N C 1.205 176.620 175.510 -0.158 0.000 1.048 23 N CA 1.741 54.826 53.050 0.058 0.000 0.714 23 N CB -1.080 37.478 38.487 0.119 0.000 0.959 23 N HN 1.398 nan 8.380 nan 0.000 0.544 24 G N -2.086 106.640 108.800 -0.124 0.000 2.225 24 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 24 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 24 G C -0.111 174.661 174.900 -0.212 0.000 0.988 24 G CA 0.443 45.428 45.100 -0.191 0.000 0.625 24 G HN 0.724 nan 8.290 nan 0.000 0.527 25 H N 1.561 120.669 119.070 0.064 0.000 2.782 25 H HA 0.518 5.074 4.556 0.000 0.000 0.285 25 H C 0.229 175.648 175.328 0.153 0.000 1.093 25 H CA 0.150 56.253 56.048 0.092 0.000 1.410 25 H CB 0.821 30.632 29.762 0.080 0.000 1.439 25 H HN 0.148 nan 8.280 nan 0.000 0.469 26 K N 3.930 124.447 120.400 0.194 0.000 2.172 26 K HA 0.444 4.764 4.320 0.000 0.000 0.276 26 K C -0.657 176.059 176.600 0.195 0.000 1.013 26 K CA -0.676 55.655 56.287 0.073 0.000 0.913 26 K CB 0.421 32.930 32.500 0.015 0.000 1.055 26 K HN 0.594 nan 8.250 nan 0.000 0.461 27 F N -2.341 117.605 119.950 -0.007 0.000 2.686 27 F HA 0.769 5.296 4.527 0.000 0.000 0.311 27 F C -0.585 175.219 175.800 0.007 0.000 1.128 27 F CA -1.016 56.978 58.000 -0.010 0.000 0.946 27 F CB 1.474 40.446 39.000 -0.047 0.000 1.336 27 F HN 0.375 nan 8.300 nan 0.000 0.457 28 S N 0.997 116.817 115.700 0.200 0.000 2.526 28 S HA 0.804 5.274 4.470 0.000 0.000 0.293 28 S C -1.297 173.465 174.600 0.269 0.000 1.092 28 S CA -0.762 57.525 58.200 0.145 0.000 0.980 28 S CB 2.069 65.323 63.200 0.091 0.000 1.048 28 S HN 0.607 nan 8.310 nan 0.000 0.483 29 V N 2.357 122.449 119.914 0.296 0.000 2.540 29 V HA 0.593 4.713 4.120 0.000 0.000 0.302 29 V C -0.403 175.845 176.094 0.257 0.000 1.035 29 V CA -0.579 61.931 62.300 0.351 0.000 0.873 29 V CB 2.044 34.174 31.823 0.511 0.000 0.992 29 V HN 0.897 nan 8.190 nan 0.000 0.428 30 S N 2.432 118.256 115.700 0.208 0.000 2.472 30 S HA 0.831 5.301 4.470 0.000 0.000 0.303 30 S C 0.188 174.829 174.600 0.068 0.000 1.099 30 S CA -0.543 57.733 58.200 0.125 0.000 1.077 30 S CB 1.866 65.106 63.200 0.068 0.000 1.031 30 S HN 1.087 nan 8.310 nan 0.000 0.487 31 G N 1.393 110.173 108.800 -0.034 0.000 2.482 31 G HA2 0.726 4.686 3.960 0.000 0.000 0.317 31 G HA3 0.726 4.686 3.960 0.000 0.000 0.317 31 G C -1.385 173.300 174.900 -0.357 0.000 1.241 31 G CA -0.830 43.998 45.100 -0.453 0.000 0.967 31 G HN 0.616 nan 8.290 nan 0.000 0.482 32 E N -0.123 119.805 120.200 -0.452 0.000 2.390 32 E HA 0.824 5.174 4.350 0.000 0.000 0.277 32 E C 0.082 176.486 176.600 -0.327 0.000 0.939 32 E CA -0.423 55.801 56.400 -0.293 0.000 0.769 32 E CB 1.642 31.230 29.700 -0.187 0.000 1.251 32 E HN 1.173 nan 8.360 nan 0.000 0.450 33 G N 0.531 109.180 108.800 -0.253 0.000 2.539 33 G HA2 0.503 4.463 3.960 0.000 0.000 0.138 33 G HA3 0.503 4.463 3.960 0.000 0.000 0.138 33 G C -1.524 173.251 174.900 -0.210 0.000 1.148 33 G CA -0.117 44.841 45.100 -0.237 0.000 1.057 33 G HN 0.935 nan 8.290 nan 0.000 0.511 34 E N -1.283 118.770 120.200 -0.245 0.000 2.407 34 E HA 0.607 4.957 4.350 0.000 0.000 0.279 34 E C -0.724 175.637 176.600 -0.399 0.000 1.012 34 E CA -0.826 55.419 56.400 -0.259 0.000 0.800 34 E CB 1.725 31.333 29.700 -0.154 0.000 1.276 34 E HN 1.267 nan 8.360 nan 0.000 0.452 35 G N 0.477 108.947 108.800 -0.550 0.000 2.571 35 G HA2 0.478 4.438 3.960 0.000 0.000 0.304 35 G HA3 0.478 4.438 3.960 0.000 0.000 0.304 35 G C -1.679 173.149 174.900 -0.120 0.000 1.314 35 G CA -0.486 44.148 45.100 -0.777 0.000 0.975 35 G HN 0.441 nan 8.290 nan 0.000 0.485 36 D N 1.233 121.693 120.400 0.100 0.000 2.346 36 D HA 0.435 5.075 4.640 0.000 0.000 0.255 36 D C 1.073 177.599 176.300 0.377 0.000 1.276 36 D CA -0.145 54.031 54.000 0.292 0.000 0.941 36 D CB 1.374 42.313 40.800 0.232 0.000 1.199 36 D HN 0.375 nan 8.370 nan 0.000 0.537 37 A N 2.388 125.492 122.820 0.474 0.000 2.067 37 A HA -0.092 4.228 4.320 0.000 0.000 0.219 37 A C 1.952 179.644 177.584 0.181 0.000 1.158 37 A CA 1.411 53.647 52.037 0.332 0.000 0.661 37 A CB -0.304 18.852 19.000 0.261 0.000 0.801 37 A HN 0.544 nan 8.150 nan 0.000 0.452 38 T N -1.168 113.475 114.554 0.149 0.000 2.737 38 T HA -0.195 4.155 4.350 0.000 0.000 0.269 38 T C 1.315 175.867 174.700 -0.246 0.000 1.040 38 T CA 1.990 64.045 62.100 -0.074 0.000 1.142 38 T CB -0.404 68.381 68.868 -0.139 0.000 0.861 38 T HN 0.671 nan 8.240 nan 0.000 0.456 39 Y N -0.041 120.335 120.300 0.127 0.000 2.449 39 Y HA 0.401 4.951 4.550 0.000 0.000 0.254 39 Y C 1.885 177.891 175.900 0.177 0.000 1.140 39 Y CA -0.149 58.036 58.100 0.140 0.000 1.272 39 Y CB 0.203 38.764 38.460 0.168 0.000 1.114 39 Y HN 0.296 nan 8.280 nan 0.000 0.525 40 G N 1.048 109.998 108.800 0.250 0.000 2.143 40 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 40 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 40 G C 0.173 175.177 174.900 0.173 0.000 0.991 40 G CA 0.301 45.517 45.100 0.194 0.000 0.689 40 G HN 0.328 nan 8.290 nan 0.000 0.522 41 K N -0.148 120.329 120.400 0.128 0.000 2.182 41 K HA 0.787 5.107 4.320 0.000 0.000 0.262 41 K C -0.256 176.219 176.600 -0.209 0.000 0.957 41 K CA -0.908 55.276 56.287 -0.172 0.000 0.842 41 K CB 0.777 33.205 32.500 -0.119 0.000 1.099 41 K HN 0.158 nan 8.250 nan 0.000 0.438 42 L N 2.577 123.605 121.223 -0.324 0.000 2.381 42 L HA 0.473 4.813 4.340 0.000 0.000 0.268 42 L C -0.658 176.042 176.870 -0.283 0.000 0.997 42 L CA -0.864 53.800 54.840 -0.294 0.000 0.818 42 L CB 2.383 44.316 42.059 -0.210 0.000 1.310 42 L HN 0.765 nan 8.230 nan 0.000 0.416 43 T N 1.058 115.457 114.554 -0.257 0.000 2.840 43 T HA 0.795 5.145 4.350 0.000 0.000 0.287 43 T C -0.746 173.814 174.700 -0.234 0.000 0.991 43 T CA -0.637 61.333 62.100 -0.216 0.000 0.964 43 T CB 1.194 69.949 68.868 -0.189 0.000 0.954 43 T HN 0.341 nan 8.240 nan 0.000 0.438 44 L N 2.041 123.124 121.223 -0.232 0.000 2.422 44 L HA 0.685 5.025 4.340 0.000 0.000 0.264 44 L C -0.547 176.023 176.870 -0.500 0.000 0.984 44 L CA -1.003 53.596 54.840 -0.401 0.000 0.819 44 L CB 2.818 44.652 42.059 -0.375 0.000 1.330 44 L HN 0.657 nan 8.230 nan 0.000 0.410 45 K N 1.929 121.927 120.400 -0.671 0.000 2.324 45 K HA 0.708 5.028 4.320 0.000 0.000 0.253 45 K C -1.815 174.313 176.600 -0.785 0.000 0.932 45 K CA -0.409 55.562 56.287 -0.526 0.000 0.799 45 K CB 1.542 33.872 32.500 -0.283 0.000 1.154 45 K HN 0.302 nan 8.250 nan 0.000 0.425 46 F N 3.942 123.749 119.950 -0.239 0.000 2.532 46 F HA 0.518 5.045 4.527 0.000 0.000 0.321 46 F C -0.164 175.566 175.800 -0.116 0.000 1.089 46 F CA -1.003 56.850 58.000 -0.244 0.000 0.926 46 F CB 1.496 40.255 39.000 -0.402 0.000 1.168 46 F HN 0.165 nan 8.300 nan 0.000 0.459 47 I N 2.041 122.743 120.570 0.221 0.000 2.465 47 I HA 0.168 4.338 4.170 0.000 0.000 0.291 47 I C -0.602 175.769 176.117 0.424 0.000 1.014 47 I CA -0.719 60.746 61.300 0.275 0.000 1.093 47 I CB 1.629 39.709 38.000 0.132 0.000 1.267 47 I HN 0.611 nan 8.210 nan 0.000 0.431 48 C N 6.373 125.985 119.300 0.519 0.000 2.416 48 C HA 0.246 4.706 4.460 0.000 0.000 0.355 48 C C 1.820 176.948 174.990 0.229 0.000 1.211 48 C CA -0.074 59.159 59.018 0.359 0.000 1.699 48 C CB -0.982 26.907 27.740 0.248 0.000 2.310 48 C HN 0.970 nan 8.230 nan 0.000 0.539 49 T N 0.682 115.351 114.554 0.192 0.000 3.081 49 T HA -0.061 4.289 4.350 0.000 0.000 0.255 49 T C 1.253 176.019 174.700 0.109 0.000 1.113 49 T CA 1.238 63.417 62.100 0.131 0.000 1.082 49 T CB -0.352 68.581 68.868 0.109 0.000 0.939 49 T HN 0.812 nan 8.240 nan 0.000 0.506 50 T N -1.854 112.776 114.554 0.126 0.000 3.086 50 T HA 0.608 4.958 4.350 0.000 0.000 0.250 50 T C 1.278 176.029 174.700 0.085 0.000 1.074 50 T CA 0.138 62.299 62.100 0.102 0.000 0.988 50 T CB 0.083 69.023 68.868 0.121 0.000 0.988 50 T HN 0.820 nan 8.240 nan 0.000 0.530 51 G N 1.412 110.263 108.800 0.085 0.000 2.253 51 G HA2 0.038 3.998 3.960 0.000 0.000 0.190 51 G HA3 0.038 3.998 3.960 0.000 0.000 0.190 51 G C -1.575 173.351 174.900 0.043 0.000 1.274 51 G CA -1.002 44.133 45.100 0.058 0.000 1.275 51 G HN 0.299 nan 8.290 nan 0.000 0.518 52 K N 0.533 120.931 120.400 -0.004 0.000 2.298 52 K HA 0.560 4.880 4.320 0.000 0.000 0.280 52 K C -0.029 176.482 176.600 -0.148 0.000 1.032 52 K CA -0.679 55.572 56.287 -0.061 0.000 0.958 52 K CB 1.193 33.638 32.500 -0.090 0.000 0.978 52 K HN 0.509 nan 8.250 nan 0.000 0.472 53 L N 6.628 127.698 121.223 -0.255 0.000 2.369 53 L HA 0.156 4.496 4.340 0.000 0.000 0.279 53 L C -1.413 175.200 176.870 -0.428 0.000 1.108 53 L CA -1.034 53.484 54.840 -0.536 0.000 0.852 53 L CB 0.754 42.265 42.059 -0.913 0.000 1.169 53 L HN 0.480 nan 8.230 nan 0.000 0.452 54 P HA -0.021 nan 4.420 nan 0.000 0.237 54 P C -0.224 176.816 177.300 -0.432 0.000 1.178 54 P CA 0.567 63.456 63.100 -0.352 0.000 0.766 54 P CB 0.018 31.511 31.700 -0.345 0.000 0.876 55 V N -5.056 114.521 119.914 -0.563 0.000 3.074 55 V HA 0.705 4.825 4.120 0.000 0.000 0.314 55 V C -3.145 172.718 176.094 -0.386 0.000 1.117 55 V CA -3.384 58.580 62.300 -0.561 0.000 1.014 55 V CB 1.437 32.957 31.823 -0.506 0.000 1.057 55 V HN -0.335 nan 8.190 nan 0.000 0.438 56 P HA 0.248 nan 4.420 nan 0.000 0.276 56 P C -0.078 177.199 177.300 -0.038 0.000 1.230 56 P CA 0.052 63.129 63.100 -0.039 0.000 0.776 56 P CB 0.466 32.156 31.700 -0.017 0.000 0.888 57 W N 4.158 125.530 121.300 0.120 0.000 2.290 57 W HA -0.197 4.463 4.660 0.000 0.000 0.311 57 W C -0.691 175.913 176.519 0.141 0.000 1.238 57 W CA 1.585 59.030 57.345 0.167 0.000 1.255 57 W CB -2.566 27.084 29.460 0.317 0.000 1.145 57 W HN 0.543 nan 8.180 nan 0.000 0.506 58 P HA -0.153 nan 4.420 nan 0.000 0.225 58 P C 1.560 179.088 177.300 0.380 0.000 1.148 58 P CA 2.489 65.816 63.100 0.378 0.000 0.779 58 P CB -0.492 31.415 31.700 0.344 0.000 0.780 59 T N -3.804 110.842 114.554 0.155 0.000 3.035 59 T HA 0.002 4.352 4.350 0.000 0.000 0.268 59 T C 1.391 176.312 174.700 0.368 0.000 1.109 59 T CA 0.815 63.072 62.100 0.262 0.000 1.119 59 T CB -0.898 68.048 68.868 0.129 0.000 0.900 59 T HN 0.081 nan 8.240 nan 0.000 0.503 60 L N 0.254 121.542 121.223 0.107 0.000 2.616 60 L HA 0.291 4.631 4.340 0.000 0.000 0.229 60 L C 2.423 179.093 176.870 -0.333 0.000 1.110 60 L CA -0.194 54.477 54.840 -0.281 0.000 0.884 60 L CB -0.090 41.513 42.059 -0.759 0.000 1.115 60 L HN 0.058 nan 8.230 nan 0.000 0.481 61 V N 0.803 120.736 119.914 0.033 0.000 2.250 61 V HA -0.367 3.753 4.120 0.000 0.000 0.250 61 V C 2.805 178.922 176.094 0.038 0.000 1.060 61 V CA 2.896 65.199 62.300 0.005 0.000 1.030 61 V CB -1.038 30.601 31.823 -0.307 0.000 0.643 61 V HN 0.706 nan 8.190 nan 0.000 0.445 62 T N -3.407 111.228 114.554 0.135 0.000 2.915 62 T HA -0.170 4.180 4.350 0.000 0.000 0.269 62 T C 1.714 176.514 174.700 0.166 0.000 1.071 62 T CA 1.814 64.008 62.100 0.156 0.000 1.132 62 T CB -0.574 68.433 68.868 0.233 0.000 0.878 62 T HN 0.486 nan 8.240 nan 0.000 0.479 63 T N 1.402 116.012 114.554 0.092 0.000 2.812 63 T HA 0.190 4.540 4.350 0.000 0.000 0.264 63 T C 0.556 175.323 174.700 0.112 0.000 1.042 63 T CA 0.428 62.557 62.100 0.048 0.000 1.140 63 T CB -0.386 68.420 68.868 -0.104 0.000 0.870 63 T HN 0.252 nan 8.240 nan 0.000 0.445 69 Q N 0.431 120.232 119.800 0.002 0.000 2.515 69 Q HA -0.036 4.304 4.340 0.000 0.000 0.212 69 Q C 2.081 177.733 176.000 -0.579 0.000 0.970 69 Q CA 1.584 57.140 55.803 -0.411 0.000 0.941 69 Q CB 0.083 28.282 28.738 -0.899 0.000 0.998 69 Q HN 1.131 nan 8.270 nan 0.000 0.518 70 C N -1.384 117.756 119.300 -0.268 0.000 2.422 70 C HA -0.044 4.416 4.460 0.000 0.000 0.286 70 C C 1.611 176.163 174.990 -0.730 0.000 1.412 70 C CA -0.158 58.629 59.018 -0.385 0.000 1.786 70 C CB -1.356 26.198 27.740 -0.309 0.000 1.835 70 C HN 0.270 nan 8.230 nan 0.000 0.533 71 F N 2.182 122.044 119.950 -0.147 0.000 2.773 71 F HA 0.221 4.748 4.527 0.000 0.000 0.304 71 F C 1.518 177.282 175.800 -0.060 0.000 1.129 71 F CA -0.024 57.945 58.000 -0.052 0.000 1.378 71 F CB -0.498 38.532 39.000 0.050 0.000 1.095 71 F HN 0.053 nan 8.300 nan 0.000 0.565 72 S N 0.783 116.481 115.700 -0.003 0.000 2.572 72 S HA 0.119 4.589 4.470 0.000 0.000 0.279 72 S C 0.514 175.123 174.600 0.015 0.000 1.341 72 S CA -0.628 57.546 58.200 -0.044 0.000 1.043 72 S CB 0.637 63.761 63.200 -0.126 0.000 0.887 72 S HN 0.271 nan 8.310 nan 0.000 0.516 73 R N 2.155 122.628 120.500 -0.044 0.000 2.220 73 R HA 0.152 4.492 4.340 0.000 0.000 0.340 73 R C -1.524 174.687 176.300 -0.149 0.000 1.076 73 R CA -0.169 55.913 56.100 -0.030 0.000 0.920 73 R CB 0.011 30.294 30.300 -0.028 0.000 1.062 73 R HN 0.579 nan 8.270 nan 0.000 0.469 74 Y N 6.305 126.552 120.300 -0.088 0.000 2.383 74 Y HA 0.259 4.809 4.550 0.000 0.000 0.344 74 Y C -1.633 174.184 175.900 -0.138 0.000 0.986 74 Y CA -2.050 55.977 58.100 -0.122 0.000 1.175 74 Y CB 1.058 39.451 38.460 -0.111 0.000 1.152 74 Y HN 0.605 nan 8.280 nan 0.000 0.511 75 P HA -0.084 nan 4.420 nan 0.000 0.267 75 P C 0.421 177.665 177.300 -0.093 0.000 1.201 75 P CA 0.192 63.224 63.100 -0.114 0.000 0.775 75 P CB 0.875 32.448 31.700 -0.213 0.000 0.854 76 D N 0.258 120.661 120.400 0.005 0.000 2.158 76 D HA -0.202 4.438 4.640 0.000 0.000 0.197 76 D C 1.602 177.924 176.300 0.037 0.000 0.995 76 D CA 1.343 55.360 54.000 0.027 0.000 0.846 76 D CB -0.357 40.474 40.800 0.051 0.000 0.941 76 D HN 0.603 nan 8.370 nan 0.000 0.456 77 H N -1.129 117.945 119.070 0.008 0.000 2.547 77 H HA 0.103 4.659 4.556 0.000 0.000 0.272 77 H C 1.262 176.604 175.328 0.024 0.000 0.989 77 H CA 0.420 56.473 56.048 0.009 0.000 1.214 77 H CB -0.270 29.500 29.762 0.014 0.000 1.389 77 H HN 0.202 nan 8.280 nan 0.000 0.577 78 M N 0.669 120.103 119.600 -0.276 0.000 2.404 78 M HA 0.164 4.644 4.480 0.000 0.000 0.271 78 M C 2.253 178.515 176.300 -0.063 0.000 1.128 78 M CA 0.366 55.622 55.300 -0.072 0.000 0.982 78 M CB 0.846 33.392 32.600 -0.091 0.000 1.445 78 M HN 0.307 nan 8.290 nan 0.000 0.495 79 K N 1.739 122.068 120.400 -0.118 0.000 2.147 79 K HA -0.124 4.196 4.320 0.000 0.000 0.205 79 K C 1.793 178.234 176.600 -0.264 0.000 1.049 79 K CA 1.786 57.983 56.287 -0.150 0.000 0.936 79 K CB -0.991 31.450 32.500 -0.098 0.000 0.722 79 K HN 0.692 nan 8.250 nan 0.000 0.446 80 R N -0.462 119.837 120.500 -0.335 0.000 2.280 80 R HA -0.034 4.306 4.340 0.000 0.000 0.207 80 R C 1.068 177.107 176.300 -0.435 0.000 1.043 80 R CA 1.423 57.302 56.100 -0.369 0.000 1.006 80 R CB -0.514 29.577 30.300 -0.349 0.000 0.885 80 R HN 0.723 nan 8.270 nan 0.000 0.467 81 H N 0.044 119.007 119.070 -0.179 0.000 2.539 81 H HA 0.102 4.658 4.556 0.000 0.000 0.267 81 H C -0.146 174.973 175.328 -0.349 0.000 0.982 81 H CA -0.187 55.742 56.048 -0.197 0.000 1.146 81 H CB 0.223 29.849 29.762 -0.228 0.000 1.382 81 H HN 0.126 nan 8.280 nan 0.000 0.577 82 D N 0.800 120.881 120.400 -0.531 0.000 2.508 82 D HA -0.088 4.552 4.640 0.000 0.000 0.224 82 D C 0.885 176.955 176.300 -0.383 0.000 1.171 82 D CA -0.266 53.215 54.000 -0.866 0.000 1.006 82 D CB -0.487 39.719 40.800 -0.991 0.000 1.073 82 D HN 0.262 nan 8.370 nan 0.000 0.513 83 F N 2.900 122.593 119.950 -0.429 0.000 2.126 83 F HA -0.212 4.315 4.527 0.000 0.000 0.299 83 F C 1.208 176.745 175.800 -0.438 0.000 1.096 83 F CA 1.470 59.204 58.000 -0.442 0.000 1.255 83 F CB -0.232 38.422 39.000 -0.577 0.000 0.997 83 F HN 0.189 nan 8.300 nan 0.000 0.479 84 F N 1.029 120.797 119.950 -0.303 0.000 2.102 84 F HA -0.143 4.384 4.527 0.000 0.000 0.298 84 F C 2.369 178.003 175.800 -0.278 0.000 1.105 84 F CA 1.846 59.610 58.000 -0.393 0.000 1.239 84 F CB -0.984 37.919 39.000 -0.163 0.000 0.991 84 F HN -0.131 nan 8.300 nan 0.000 0.474 85 K N 0.164 120.483 120.400 -0.134 0.000 2.155 85 K HA -0.094 4.226 4.320 0.000 0.000 0.203 85 K C 2.313 178.873 176.600 -0.067 0.000 1.052 85 K CA 1.305 57.513 56.287 -0.132 0.000 0.948 85 K CB -0.417 31.923 32.500 -0.267 0.000 0.728 85 K HN 0.290 nan 8.250 nan 0.000 0.448 86 S N 1.401 116.979 115.700 -0.202 0.000 2.387 86 S HA -0.177 4.293 4.470 0.000 0.000 0.230 86 S C 2.170 176.667 174.600 -0.172 0.000 1.035 86 S CA 1.208 59.298 58.200 -0.183 0.000 1.014 86 S CB -0.312 62.759 63.200 -0.215 0.000 0.836 86 S HN 0.286 nan 8.310 nan 0.000 0.466 87 A N 1.155 123.805 122.820 -0.284 0.000 2.206 87 A HA 0.348 4.668 4.320 0.000 0.000 0.211 87 A C 1.071 178.673 177.584 0.029 0.000 1.158 87 A CA 0.312 52.244 52.037 -0.175 0.000 0.761 87 A CB -0.415 18.402 19.000 -0.304 0.000 0.801 87 A HN 0.530 nan 8.150 nan 0.000 0.473 88 M N -0.252 119.413 119.600 0.108 0.000 2.291 88 M HA 0.235 4.715 4.480 0.000 0.000 0.324 88 M C -1.663 174.686 176.300 0.083 0.000 1.148 88 M CA -2.340 53.088 55.300 0.213 0.000 1.104 88 M CB 0.007 32.881 32.600 0.455 0.000 1.483 88 M HN -0.062 nan 8.290 nan 0.000 0.467 89 P HA 0.009 nan 4.420 nan 0.000 0.236 89 P C 0.519 177.936 177.300 0.195 0.000 1.177 89 P CA 0.903 64.108 63.100 0.173 0.000 0.773 89 P CB 0.294 31.979 31.700 -0.025 0.000 0.878 90 E N 0.484 120.749 120.200 0.108 0.000 2.077 90 E HA 0.117 4.467 4.350 0.000 0.000 0.193 90 E C 1.425 178.077 176.600 0.085 0.000 0.989 90 E CA 1.533 57.983 56.400 0.084 0.000 0.800 90 E CB -0.677 29.059 29.700 0.060 0.000 0.746 90 E HN 0.351 nan 8.360 nan 0.000 0.452 91 G N -1.190 107.671 108.800 0.101 0.000 2.396 91 G HA2 -0.000 3.960 3.960 0.000 0.000 0.254 91 G HA3 -0.000 3.960 3.960 0.000 0.000 0.254 91 G C -1.323 173.663 174.900 0.143 0.000 1.248 91 G CA -0.566 44.569 45.100 0.057 0.000 1.033 91 G HN 0.282 nan 8.290 nan 0.000 0.502 92 Y N -3.023 117.341 120.300 0.107 0.000 2.597 92 Y HA 0.763 5.313 4.550 0.000 0.000 0.340 92 Y C -0.283 175.719 175.900 0.169 0.000 1.097 92 Y CA -1.578 56.615 58.100 0.156 0.000 1.037 92 Y CB 1.210 39.809 38.460 0.232 0.000 1.305 92 Y HN 0.715 nan 8.280 nan 0.000 0.463 93 V N 2.624 122.754 119.914 0.359 0.000 2.439 93 V HA 0.369 4.489 4.120 0.000 0.000 0.282 93 V C -0.514 175.817 176.094 0.393 0.000 1.039 93 V CA -0.446 62.014 62.300 0.267 0.000 0.913 93 V CB 1.260 33.198 31.823 0.191 0.000 0.983 93 V HN 0.834 nan 8.190 nan 0.000 0.460 94 Q N 3.725 123.732 119.800 0.345 0.000 2.333 94 Q HA 0.514 4.854 4.340 0.000 0.000 0.268 94 Q C -0.961 175.181 176.000 0.237 0.000 1.007 94 Q CA -0.487 55.534 55.803 0.364 0.000 0.810 94 Q CB 1.701 30.712 28.738 0.455 0.000 1.264 94 Q HN 0.797 nan 8.270 nan 0.000 0.452 95 E N 3.299 123.622 120.200 0.204 0.000 2.210 95 E HA 0.523 4.873 4.350 0.000 0.000 0.266 95 E C -1.097 175.595 176.600 0.154 0.000 0.883 95 E CA -0.728 55.764 56.400 0.155 0.000 0.761 95 E CB 1.961 31.735 29.700 0.124 0.000 1.156 95 E HN 0.453 nan 8.360 nan 0.000 0.412 96 R N 0.662 121.245 120.500 0.138 0.000 2.771 96 R HA 0.480 4.820 4.340 0.000 0.000 0.274 96 R C -0.811 175.541 176.300 0.085 0.000 0.987 96 R CA -0.860 55.313 56.100 0.123 0.000 0.908 96 R CB 2.198 32.582 30.300 0.141 0.000 1.213 96 R HN 0.580 nan 8.270 nan 0.000 0.468 97 T N -0.784 113.804 114.554 0.056 0.000 2.807 97 T HA 0.631 4.981 4.350 0.000 0.000 0.279 97 T C -0.077 174.561 174.700 -0.102 0.000 0.993 97 T CA -0.685 61.420 62.100 0.008 0.000 0.970 97 T CB 0.712 69.575 68.868 -0.008 0.000 0.950 97 T HN 0.385 nan 8.240 nan 0.000 0.441 98 I N 3.041 123.505 120.570 -0.176 0.000 2.382 98 I HA 0.334 4.504 4.170 0.000 0.000 0.286 98 I C -0.050 175.776 176.117 -0.486 0.000 1.002 98 I CA -0.698 60.292 61.300 -0.517 0.000 1.135 98 I CB 1.935 39.513 38.000 -0.702 0.000 1.288 98 I HN 0.652 nan 8.210 nan 0.000 0.448 99 S N 6.320 121.737 115.700 -0.470 0.000 2.420 99 S HA 0.498 4.968 4.470 0.000 0.000 0.313 99 S C -0.433 173.929 174.600 -0.398 0.000 1.079 99 S CA -0.500 57.501 58.200 -0.332 0.000 1.104 99 S CB 0.239 63.316 63.200 -0.206 0.000 0.969 99 S HN 0.254 nan 8.310 nan 0.000 0.471 100 F N 2.920 122.746 119.950 -0.206 0.000 2.444 100 F HA 0.260 4.787 4.527 0.000 0.000 0.360 100 F C 0.981 176.710 175.800 -0.118 0.000 1.106 100 F CA -0.685 57.237 58.000 -0.129 0.000 1.170 100 F CB 0.515 39.463 39.000 -0.087 0.000 1.113 100 F HN 0.423 nan 8.300 nan 0.000 0.521 101 K N 4.283 124.707 120.400 0.041 0.000 2.504 101 K HA -0.136 4.184 4.320 0.000 0.000 0.278 101 K C 0.048 176.661 176.600 0.022 0.000 1.025 101 K CA 0.462 56.755 56.287 0.010 0.000 1.093 101 K CB 0.089 32.595 32.500 0.010 0.000 0.873 101 K HN 0.712 nan 8.250 nan 0.000 0.483 102 D N 2.054 122.445 120.400 -0.015 0.000 2.837 102 D HA -0.209 4.431 4.640 0.000 0.000 0.230 102 D C -0.485 175.795 176.300 -0.034 0.000 1.152 102 D CA 1.433 55.419 54.000 -0.023 0.000 0.736 102 D CB -0.554 40.241 40.800 -0.008 0.000 1.084 102 D HN 0.729 nan 8.370 nan 0.000 0.429 103 D N -2.213 118.149 120.400 -0.063 0.000 3.103 103 D HA 0.499 5.139 4.640 0.000 0.000 0.337 103 D C 0.756 176.846 176.300 -0.349 0.000 1.356 103 D CA 0.214 54.130 54.000 -0.139 0.000 0.951 103 D CB 0.478 41.251 40.800 -0.043 0.000 1.438 103 D HN 0.015 nan 8.370 nan 0.000 0.562 104 G N -0.614 107.663 108.800 -0.872 0.000 2.583 104 G HA2 0.421 4.381 3.960 0.000 0.000 0.275 104 G HA3 0.421 4.381 3.960 0.000 0.000 0.275 104 G C -0.325 174.073 174.900 -0.838 0.000 1.342 104 G CA 0.002 44.219 45.100 -1.471 0.000 1.030 104 G HN 0.675 nan 8.290 nan 0.000 0.520 105 N N -3.087 115.292 118.700 -0.536 0.000 2.329 105 N HA 0.477 5.217 4.740 0.000 0.000 0.282 105 N C -1.845 173.863 175.510 0.331 0.000 1.198 105 N CA -0.862 52.175 53.050 -0.023 0.000 0.790 105 N CB 1.460 39.901 38.487 -0.077 0.000 1.579 105 N HN 0.345 nan 8.380 nan 0.000 0.475 106 Y N -0.032 120.448 120.300 0.299 0.000 2.420 106 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 106 Y C -0.045 175.910 175.900 0.091 0.000 1.094 106 Y CA -1.030 57.214 58.100 0.240 0.000 1.126 106 Y CB 1.764 40.370 38.460 0.243 0.000 1.217 106 Y HN 0.426 nan 8.280 nan 0.000 0.462 107 K N 1.508 122.056 120.400 0.246 0.000 2.376 107 K HA 0.574 4.894 4.320 0.000 0.000 0.257 107 K C -0.855 175.806 176.600 0.101 0.000 0.939 107 K CA -0.720 55.648 56.287 0.134 0.000 0.809 107 K CB 1.820 34.372 32.500 0.088 0.000 1.121 107 K HN 0.754 nan 8.250 nan 0.000 0.425 108 T N -0.144 114.467 114.554 0.095 0.000 2.863 108 T HA 0.497 4.847 4.350 0.000 0.000 0.285 108 T C -0.548 174.202 174.700 0.083 0.000 1.009 108 T CA -1.019 61.125 62.100 0.074 0.000 0.989 108 T CB 1.902 70.821 68.868 0.084 0.000 1.004 108 T HN 0.475 nan 8.240 nan 0.000 0.455 109 R N 1.250 121.792 120.500 0.069 0.000 2.513 109 R HA 0.713 5.053 4.340 0.000 0.000 0.301 109 R C -1.624 174.726 176.300 0.082 0.000 0.968 109 R CA -0.675 55.474 56.100 0.082 0.000 0.872 109 R CB 1.697 32.035 30.300 0.064 0.000 1.177 109 R HN 0.991 nan 8.270 nan 0.000 0.444 110 A N 3.813 126.697 122.820 0.106 0.000 2.449 110 A HA 0.456 4.776 4.320 0.000 0.000 0.302 110 A C -1.233 176.400 177.584 0.081 0.000 1.048 110 A CA -0.745 51.351 52.037 0.099 0.000 0.708 110 A CB 1.679 20.756 19.000 0.129 0.000 1.274 110 A HN 0.767 nan 8.150 nan 0.000 0.410 111 E N 0.795 121.019 120.200 0.040 0.000 2.166 111 E HA 0.509 4.859 4.350 0.000 0.000 0.275 111 E C -1.216 175.332 176.600 -0.087 0.000 0.941 111 E CA -0.647 55.745 56.400 -0.012 0.000 0.784 111 E CB 2.178 31.880 29.700 0.004 0.000 1.115 111 E HN 0.344 nan 8.360 nan 0.000 0.399 112 V N 4.849 124.602 119.914 -0.269 0.000 2.350 112 V HA 0.370 4.490 4.120 0.000 0.000 0.285 112 V C -0.291 175.597 176.094 -0.343 0.000 1.014 112 V CA -0.522 61.553 62.300 -0.375 0.000 0.831 112 V CB 0.597 31.990 31.823 -0.717 0.000 1.000 112 V HN 0.660 nan 8.190 nan 0.000 0.433 113 K N 3.340 123.628 120.400 -0.186 0.000 2.575 113 K HA 0.585 4.905 4.320 0.000 0.000 0.279 113 K C -1.480 175.054 176.600 -0.110 0.000 0.969 113 K CA -0.914 55.325 56.287 -0.080 0.000 0.868 113 K CB 1.554 34.050 32.500 -0.007 0.000 1.457 113 K HN 0.179 nan 8.250 nan 0.000 0.426 114 F N 1.660 121.605 119.950 -0.008 0.000 2.495 114 F HA 0.183 4.710 4.527 0.000 0.000 0.365 114 F C 0.150 175.945 175.800 -0.009 0.000 1.090 114 F CA 0.394 58.385 58.000 -0.014 0.000 1.235 114 F CB 1.045 40.021 39.000 -0.041 0.000 1.119 114 F HN 0.426 nan 8.300 nan 0.000 0.562 115 E N 2.564 122.841 120.200 0.130 0.000 2.207 115 E HA 0.450 4.800 4.350 0.000 0.000 0.250 115 E C 0.575 177.234 176.600 0.099 0.000 0.890 115 E CA -0.272 56.182 56.400 0.090 0.000 0.749 115 E CB 1.261 30.985 29.700 0.041 0.000 1.193 115 E HN 0.847 nan 8.360 nan 0.000 0.423 116 G N 4.141 113.000 108.800 0.098 0.000 2.556 116 G HA2 -0.388 3.572 3.960 0.000 0.000 0.283 116 G HA3 -0.388 3.572 3.960 0.000 0.000 0.283 116 G C 0.563 175.541 174.900 0.130 0.000 1.177 116 G CA 0.434 45.581 45.100 0.080 0.000 0.978 116 G HN 0.699 nan 8.290 nan 0.000 0.554 117 D N 0.463 120.927 120.400 0.107 0.000 2.349 117 D HA 0.217 4.857 4.640 0.000 0.000 0.224 117 D C 0.996 177.429 176.300 0.221 0.000 1.029 117 D CA 1.301 55.383 54.000 0.137 0.000 0.879 117 D CB -0.232 40.606 40.800 0.064 0.000 0.906 117 D HN 0.483 nan 8.370 nan 0.000 0.528 118 T N 1.719 116.375 114.554 0.171 0.000 2.797 118 T HA 0.254 4.604 4.350 0.000 0.000 0.279 118 T C -0.225 174.398 174.700 -0.129 0.000 0.991 118 T CA -0.857 61.272 62.100 0.047 0.000 0.979 118 T CB 1.910 70.785 68.868 0.011 0.000 0.943 118 T HN 0.050 nan 8.240 nan 0.000 0.444 119 L N 5.512 126.551 121.223 -0.305 0.000 2.385 119 L HA 0.391 4.731 4.340 0.000 0.000 0.281 119 L C -0.837 175.930 176.870 -0.172 0.000 1.106 119 L CA 0.047 54.577 54.840 -0.518 0.000 0.856 119 L CB -0.008 41.849 42.059 -0.337 0.000 1.186 119 L HN 0.395 nan 8.230 nan 0.000 0.453 120 V N 5.681 125.500 119.914 -0.158 0.000 2.398 120 V HA 0.318 4.438 4.120 0.000 0.000 0.286 120 V C 0.101 176.179 176.094 -0.026 0.000 1.026 120 V CA -0.813 61.455 62.300 -0.054 0.000 0.868 120 V CB 1.745 33.548 31.823 -0.033 0.000 0.982 120 V HN 0.785 nan 8.190 nan 0.000 0.443 121 N N 4.745 123.466 118.700 0.035 0.000 2.476 121 N HA 0.372 5.112 4.740 0.000 0.000 0.257 121 N C -0.604 174.962 175.510 0.093 0.000 0.970 121 N CA -0.438 52.653 53.050 0.068 0.000 0.938 121 N CB 0.890 39.462 38.487 0.142 0.000 1.144 121 N HN 0.583 nan 8.380 nan 0.000 0.500 122 R N 3.621 124.160 120.500 0.066 0.000 2.343 122 R HA 0.517 4.857 4.340 0.000 0.000 0.320 122 R C -0.656 175.691 176.300 0.078 0.000 0.956 122 R CA -0.673 55.470 56.100 0.072 0.000 0.836 122 R CB 1.069 31.396 30.300 0.044 0.000 1.151 122 R HN 0.533 nan 8.270 nan 0.000 0.450 123 I N 0.743 121.368 120.570 0.093 0.000 2.509 123 I HA 0.200 4.370 4.170 0.000 0.000 0.293 123 I C -0.129 176.008 176.117 0.034 0.000 1.020 123 I CA -0.716 60.632 61.300 0.080 0.000 1.088 123 I CB 2.395 40.465 38.000 0.116 0.000 1.267 123 I HN 0.250 nan 8.210 nan 0.000 0.430 124 E N 5.561 125.768 120.200 0.013 0.000 2.151 124 E HA 0.594 4.944 4.350 0.000 0.000 0.275 124 E C -0.906 175.665 176.600 -0.047 0.000 0.936 124 E CA -0.727 55.655 56.400 -0.030 0.000 0.777 124 E CB 2.425 32.114 29.700 -0.019 0.000 1.108 124 E HN 0.517 nan 8.360 nan 0.000 0.401 125 L N 1.441 122.593 121.223 -0.119 0.000 2.346 125 L HA 0.818 5.158 4.340 0.000 0.000 0.276 125 L C -0.449 176.338 176.870 -0.138 0.000 1.006 125 L CA -0.376 54.380 54.840 -0.141 0.000 0.817 125 L CB 1.264 43.180 42.059 -0.238 0.000 1.272 125 L HN 0.598 nan 8.230 nan 0.000 0.421 126 K N 3.236 123.611 120.400 -0.043 0.000 2.545 126 K HA 0.759 5.079 4.320 0.000 0.000 0.252 126 K C -0.544 176.146 176.600 0.151 0.000 0.948 126 K CA -0.023 56.277 56.287 0.021 0.000 0.827 126 K CB 1.625 34.144 32.500 0.031 0.000 1.128 126 K HN 0.888 nan 8.250 nan 0.000 0.429 127 G N 1.688 110.626 108.800 0.230 0.000 2.415 127 G HA2 0.758 4.718 3.960 0.000 0.000 0.327 127 G HA3 0.758 4.718 3.960 0.000 0.000 0.327 127 G C -0.173 174.992 174.900 0.442 0.000 1.182 127 G CA -0.542 44.900 45.100 0.569 0.000 0.924 127 G HN 1.301 nan 8.290 nan 0.000 0.470 128 I N -1.470 119.338 120.570 0.398 0.000 3.074 128 I HA 0.656 4.826 4.170 0.000 0.000 0.310 128 I C -0.646 175.480 176.117 0.014 0.000 1.153 128 I CA -1.062 60.357 61.300 0.198 0.000 0.993 128 I CB 2.651 40.701 38.000 0.084 0.000 1.237 128 I HN 0.438 nan 8.210 nan 0.000 0.443 129 D N 1.084 121.478 120.400 -0.010 0.000 2.837 129 D HA -0.207 4.433 4.640 0.000 0.000 0.230 129 D C -0.641 175.506 176.300 -0.255 0.000 1.152 129 D CA 1.128 55.053 54.000 -0.125 0.000 0.736 129 D CB -1.461 39.241 40.800 -0.163 0.000 1.084 129 D HN 0.418 nan 8.370 nan 0.000 0.429 130 F N 0.788 120.735 119.950 -0.004 0.000 2.418 130 F HA 0.209 4.736 4.527 0.000 0.000 0.341 130 F C 1.695 177.476 175.800 -0.032 0.000 1.120 130 F CA -0.101 57.877 58.000 -0.037 0.000 1.232 130 F CB 0.673 39.638 39.000 -0.058 0.000 1.175 130 F HN -0.392 nan 8.300 nan 0.000 0.569 131 K N 1.743 122.197 120.400 0.089 0.000 2.297 131 K HA 0.234 4.554 4.320 0.000 0.000 0.286 131 K C 1.088 177.725 176.600 0.062 0.000 1.053 131 K CA 0.303 56.619 56.287 0.048 0.000 0.940 131 K CB 0.994 33.502 32.500 0.014 0.000 1.019 131 K HN 0.816 nan 8.250 nan 0.000 0.475 132 E N 2.408 122.638 120.200 0.051 0.000 2.267 132 E HA -0.188 4.162 4.350 0.000 0.000 0.197 132 E C 1.210 177.817 176.600 0.012 0.000 0.998 132 E CA 2.113 58.538 56.400 0.041 0.000 0.830 132 E CB -0.821 28.906 29.700 0.044 0.000 0.751 132 E HN 0.842 nan 8.360 nan 0.000 0.491 133 D N -0.798 119.607 120.400 0.009 0.000 2.563 133 D HA 0.487 5.127 4.640 0.000 0.000 0.237 133 D C 0.950 177.246 176.300 -0.006 0.000 1.282 133 D CA 0.442 54.441 54.000 -0.002 0.000 0.816 133 D CB 0.048 nan 40.800 nan 0.000 1.066 133 D HN 0.638 nan 8.370 nan 0.000 0.501 134 G N -0.140 108.658 108.800 -0.004 0.000 2.570 134 G HA2 0.198 4.158 3.960 0.000 0.000 0.276 134 G HA3 0.198 4.158 3.960 0.000 0.000 0.276 134 G C 0.908 175.786 174.900 -0.038 0.000 1.346 134 G CA -0.005 45.090 45.100 -0.007 0.000 1.034 134 G HN 0.203 nan 8.290 nan 0.000 0.512 135 N N -1.006 117.670 118.700 -0.041 0.000 2.331 135 N HA -0.067 4.673 4.740 0.000 0.000 0.180 135 N C 1.985 177.394 175.510 -0.169 0.000 1.019 135 N CA 0.557 53.566 53.050 -0.067 0.000 0.881 135 N CB -0.077 38.395 38.487 -0.024 0.000 0.972 135 N HN 0.297 nan 8.380 nan 0.000 0.435 136 I N 0.895 121.319 120.570 -0.243 0.000 2.315 136 I HA -0.038 4.132 4.170 0.000 0.000 0.233 136 I C 2.224 178.036 176.117 -0.508 0.000 1.067 136 I CA 0.545 61.578 61.300 -0.444 0.000 1.376 136 I CB -0.977 36.638 38.000 -0.642 0.000 1.143 136 I HN -0.038 nan 8.210 nan 0.000 0.421 137 L N 0.453 121.446 121.223 -0.383 0.000 2.189 137 L HA -0.168 4.172 4.340 0.000 0.000 0.214 137 L C 2.145 178.826 176.870 -0.314 0.000 1.097 137 L CA 1.444 56.069 54.840 -0.357 0.000 0.764 137 L CB -1.021 40.948 42.059 -0.150 0.000 0.900 137 L HN 0.463 nan 8.230 nan 0.000 0.436 138 G N -2.949 105.727 108.800 -0.207 0.000 2.985 138 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 138 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 138 G C 0.303 175.198 174.900 -0.008 0.000 1.165 138 G CA -0.257 44.796 45.100 -0.078 0.000 0.776 138 G HN 0.571 nan 8.290 nan 0.000 0.541 139 H N -0.184 118.827 119.070 -0.098 0.000 2.672 139 H HA -0.106 4.450 4.556 0.000 0.000 0.325 139 H C 0.688 175.992 175.328 -0.041 0.000 1.158 139 H CA 1.238 57.237 56.048 -0.083 0.000 1.134 139 H CB -1.108 28.604 29.762 -0.083 0.000 1.553 139 H HN 0.469 nan 8.280 nan 0.000 0.419 140 K N 0.324 120.740 120.400 0.026 0.000 2.358 140 K HA 0.140 4.460 4.320 0.000 0.000 0.200 140 K C 0.569 177.198 176.600 0.047 0.000 1.030 140 K CA -0.305 56.004 56.287 0.036 0.000 1.097 140 K CB 0.901 33.410 32.500 0.016 0.000 0.862 140 K HN -0.024 nan 8.250 nan 0.000 0.534 141 L N 2.528 123.775 121.223 0.041 0.000 2.410 141 L HA 0.035 4.375 4.340 0.000 0.000 0.273 141 L C 0.610 177.555 176.870 0.126 0.000 1.152 141 L CA 0.502 55.382 54.840 0.067 0.000 0.855 141 L CB 0.261 42.326 42.059 0.009 0.000 1.129 141 L HN 0.032 nan 8.230 nan 0.000 0.463 142 E N 1.297 121.578 120.200 0.135 0.000 2.418 142 E HA -0.104 4.246 4.350 0.000 0.000 0.261 142 E C -0.966 175.775 176.600 0.235 0.000 1.070 142 E CA 0.002 56.501 56.400 0.166 0.000 0.931 142 E CB 0.430 30.210 29.700 0.134 0.000 0.954 142 E HN 0.387 nan 8.360 nan 0.000 0.439 143 Y N 4.634 125.004 120.300 0.118 0.000 2.714 143 Y HA 0.139 4.689 4.550 0.000 0.000 0.333 143 Y C -0.762 175.229 175.900 0.151 0.000 1.220 143 Y CA -0.334 57.851 58.100 0.141 0.000 1.513 143 Y CB -0.773 37.747 38.460 0.100 0.000 1.435 143 Y HN 0.516 nan 8.280 nan 0.000 0.489 144 N N 1.368 120.067 118.700 -0.002 0.000 3.387 144 N HA 0.388 5.128 4.740 0.000 0.000 0.294 144 N C -2.336 173.297 175.510 0.206 0.000 1.519 144 N CA -0.986 52.092 53.050 0.046 0.000 0.875 144 N CB 1.340 39.879 38.487 0.087 0.000 1.657 144 N HN 0.169 nan 8.380 nan 0.000 0.527 145 Y N -1.217 119.112 120.300 0.049 0.000 2.620 145 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 145 Y C -1.562 174.391 175.900 0.089 0.000 1.173 145 Y CA -0.673 57.490 58.100 0.106 0.000 1.076 145 Y CB 1.682 40.202 38.460 0.100 0.000 1.336 145 Y HN 0.697 nan 8.280 nan 0.000 0.459 146 N N 0.525 119.237 118.700 0.020 0.000 2.653 146 N HA 0.478 5.218 4.740 0.000 0.000 0.294 146 N C -1.345 174.111 175.510 -0.090 0.000 1.305 146 N CA -0.675 52.340 53.050 -0.059 0.000 0.827 146 N CB 1.839 40.190 38.487 -0.228 0.000 1.415 146 N HN 0.517 nan 8.380 nan 0.000 0.546 147 S N -0.461 115.102 115.700 -0.229 0.000 2.562 147 S HA 0.518 4.988 4.470 0.000 0.000 0.275 147 S C -0.709 173.552 174.600 -0.565 0.000 1.281 147 S CA -0.349 57.746 58.200 -0.175 0.000 1.045 147 S CB 0.447 63.615 63.200 -0.054 0.000 0.962 147 S HN 0.534 nan 8.310 nan 0.000 0.503 148 H N 0.612 119.712 119.070 0.051 0.000 2.894 148 H HA 0.584 5.140 4.556 0.000 0.000 0.368 148 H C -0.760 174.552 175.328 -0.028 0.000 1.181 148 H CA -0.998 55.046 56.048 -0.007 0.000 1.146 148 H CB 1.177 30.918 29.762 -0.035 0.000 1.839 148 H HN 0.585 nan 8.280 nan 0.000 0.557 149 N N 0.695 119.421 118.700 0.044 0.000 2.372 149 N HA 0.291 5.031 4.740 0.000 0.000 0.285 149 N C -1.194 174.226 175.510 -0.151 0.000 1.008 149 N CA -0.515 52.483 53.050 -0.087 0.000 0.880 149 N CB 2.436 40.741 38.487 -0.303 0.000 1.239 149 N HN 0.190 nan 8.380 nan 0.000 0.484 150 V N 3.561 123.337 119.914 -0.230 0.000 2.318 150 V HA 0.244 4.364 4.120 0.000 0.000 0.271 150 V C -0.564 175.425 176.094 -0.175 0.000 1.030 150 V CA -0.645 61.463 62.300 -0.320 0.000 0.844 150 V CB -0.396 31.090 31.823 -0.561 0.000 1.015 150 V HN 0.485 nan 8.190 nan 0.000 0.460 151 Y N 4.985 125.284 120.300 -0.002 0.000 2.436 151 Y HA 0.364 4.914 4.550 0.000 0.000 0.343 151 Y C 0.579 176.451 175.900 -0.047 0.000 1.008 151 Y CA -0.251 57.851 58.100 0.004 0.000 1.241 151 Y CB 0.612 39.070 38.460 -0.004 0.000 1.153 151 Y HN 0.398 nan 8.280 nan 0.000 0.521 152 I N 4.323 124.858 120.570 -0.058 0.000 2.359 152 I HA 0.281 4.451 4.170 0.000 0.000 0.294 152 I C 0.101 176.169 176.117 -0.081 0.000 0.987 152 I CA -0.385 60.832 61.300 -0.138 0.000 1.225 152 I CB 1.392 39.163 38.000 -0.380 0.000 1.366 152 I HN 0.564 nan 8.210 nan 0.000 0.466 153 T N 2.174 116.702 114.554 -0.042 0.000 2.893 153 T HA 0.747 5.097 4.350 0.000 0.000 0.291 153 T C -0.086 174.579 174.700 -0.058 0.000 1.028 153 T CA -0.842 61.247 62.100 -0.019 0.000 0.995 153 T CB 2.069 70.938 68.868 0.002 0.000 1.051 153 T HN 0.658 nan 8.240 nan 0.000 0.470 154 A N 1.475 124.270 122.820 -0.041 0.000 2.507 154 A HA 0.402 4.722 4.320 0.000 0.000 0.235 154 A C 0.328 177.871 177.584 -0.069 0.000 1.070 154 A CA -0.230 51.765 52.037 -0.070 0.000 0.768 154 A CB -0.073 18.911 19.000 -0.026 0.000 1.011 154 A HN 0.954 nan 8.150 nan 0.000 0.502 155 D N 1.052 121.395 120.400 -0.094 0.000 2.405 155 D HA 0.189 4.830 4.640 0.000 0.000 0.264 155 D C 0.861 177.130 176.300 -0.052 0.000 1.240 155 D CA -0.328 53.634 54.000 -0.064 0.000 0.893 155 D CB 0.686 41.438 40.800 -0.079 0.000 1.198 155 D HN 0.335 nan 8.370 nan 0.000 0.514 156 K N 1.084 121.467 120.400 -0.028 0.000 2.044 156 K HA -0.239 4.081 4.320 0.000 0.000 0.210 156 K C 2.437 179.032 176.600 -0.008 0.000 1.049 156 K CA 2.054 58.333 56.287 -0.014 0.000 0.927 156 K CB -1.142 31.356 32.500 -0.002 0.000 0.713 156 K HN 0.653 nan 8.250 nan 0.000 0.443 157 Q N 0.956 120.753 119.800 -0.006 0.000 2.012 157 Q HA -0.332 4.008 4.340 0.000 0.000 0.211 157 Q C 2.453 178.455 176.000 0.003 0.000 1.009 157 Q CA 3.306 59.110 55.803 0.001 0.000 0.866 157 Q CB -1.685 nan 28.738 nan 0.000 0.945 157 Q HN 0.756 nan 8.270 nan 0.000 0.414 158 K N 0.464 120.861 120.400 -0.005 0.000 2.439 158 K HA 0.045 4.365 4.320 0.000 0.000 0.197 158 K C 1.201 177.804 176.600 0.005 0.000 1.041 158 K CA 1.086 57.373 56.287 0.000 0.000 0.970 158 K CB -0.478 nan 32.500 nan 0.000 0.773 158 K HN 1.017 nan 8.250 nan 0.000 0.479 159 N N -1.629 117.068 118.700 -0.006 0.000 2.754 159 N HA -0.122 4.618 4.740 0.000 0.000 0.248 159 N C 0.179 175.678 175.510 -0.018 0.000 1.093 159 N CA 1.309 54.367 53.050 0.013 0.000 0.699 159 N CB -1.509 37.011 38.487 0.055 0.000 1.016 159 N HN 0.861 nan 8.380 nan 0.000 0.552 160 G N -1.005 107.699 108.800 -0.161 0.000 2.896 160 G HA2 0.746 4.706 3.960 0.000 0.000 0.247 160 G HA3 0.746 4.706 3.960 0.000 0.000 0.247 160 G C -0.636 173.932 174.900 -0.554 0.000 1.187 160 G CA -0.211 44.606 45.100 -0.473 0.000 0.837 160 G HN 0.697 nan 8.290 nan 0.000 0.559 161 I N -2.784 117.421 120.570 -0.608 0.000 3.095 161 I HA 0.886 5.056 4.170 0.000 0.000 0.310 161 I C -0.887 175.094 176.117 -0.226 0.000 1.196 161 I CA -1.181 59.860 61.300 -0.431 0.000 0.985 161 I CB 2.475 40.114 38.000 -0.603 0.000 1.250 161 I HN 0.635 nan 8.210 nan 0.000 0.446 162 K N 1.263 121.590 120.400 -0.120 0.000 2.512 162 K HA 1.008 5.328 4.320 0.000 0.000 0.263 162 K C -1.000 175.600 176.600 0.000 0.000 0.966 162 K CA -0.358 55.909 56.287 -0.033 0.000 0.851 162 K CB 1.549 34.045 32.500 -0.006 0.000 1.395 162 K HN 1.628 nan 8.250 nan 0.000 0.440 163 A N 0.964 123.808 122.820 0.040 0.000 2.594 163 A HA 0.762 5.082 4.320 0.000 0.000 0.295 163 A C -1.577 175.994 177.584 -0.022 0.000 1.071 163 A CA -0.739 51.344 52.037 0.077 0.000 0.685 163 A CB 1.356 20.472 19.000 0.193 0.000 1.285 163 A HN 1.150 nan 8.150 nan 0.000 0.405 164 N N -0.143 118.506 118.700 -0.085 0.000 2.264 164 N HA 0.794 5.534 4.740 0.000 0.000 0.288 164 N C -1.147 174.332 175.510 -0.051 0.000 1.094 164 N CA -0.407 52.404 53.050 -0.398 0.000 0.817 164 N CB 2.321 39.976 38.487 -1.387 0.000 1.604 164 N HN 0.949 nan 8.380 nan 0.000 0.473 165 F N -3.056 116.778 119.950 -0.194 0.000 2.693 165 F HA 0.770 5.297 4.527 0.000 0.000 0.309 165 F C -0.761 174.996 175.800 -0.071 0.000 1.129 165 F CA -1.195 56.745 58.000 -0.100 0.000 0.948 165 F CB 0.680 39.615 39.000 -0.109 0.000 1.315 165 F HN 0.599 nan 8.300 nan 0.000 0.447 166 K N 2.134 122.576 120.400 0.071 0.000 2.265 166 K HA 0.705 5.025 4.320 0.000 0.000 0.267 166 K C -1.010 175.560 176.600 -0.050 0.000 0.994 166 K CA -0.748 55.534 56.287 -0.008 0.000 0.860 166 K CB 0.878 33.388 32.500 0.016 0.000 1.099 166 K HN 0.621 nan 8.250 nan 0.000 0.448 167 I N 3.056 123.498 120.570 -0.214 0.000 2.416 167 I HA 0.235 4.405 4.170 0.000 0.000 0.288 167 I C 0.491 176.404 176.117 -0.340 0.000 1.051 167 I CA -0.685 60.276 61.300 -0.564 0.000 1.375 167 I CB 1.065 38.723 38.000 -0.570 0.000 1.407 167 I HN 0.658 nan 8.210 nan 0.000 0.516 168 R N 6.037 126.492 120.500 -0.076 0.000 2.196 168 R HA 0.295 4.635 4.340 0.000 0.000 0.340 168 R C -0.563 175.599 176.300 -0.230 0.000 1.043 168 R CA -0.548 55.509 56.100 -0.072 0.000 0.883 168 R CB 0.574 30.896 30.300 0.037 0.000 1.078 168 R HN 0.438 nan 8.270 nan 0.000 0.462 169 H N 2.599 121.675 119.070 0.010 0.000 2.640 169 H HA 0.171 4.727 4.556 0.000 0.000 0.297 169 H C -0.162 175.184 175.328 0.029 0.000 1.073 169 H CA -0.752 55.301 56.048 0.008 0.000 1.305 169 H CB 0.737 30.547 29.762 0.081 0.000 1.404 169 H HN 0.379 nan 8.280 nan 0.000 0.459 170 N N 3.122 121.900 118.700 0.131 0.000 2.492 170 N HA 0.051 4.791 4.740 0.000 0.000 0.262 170 N C 0.334 175.908 175.510 0.108 0.000 1.202 170 N CA -0.129 52.978 53.050 0.096 0.000 0.926 170 N CB 1.048 39.576 38.487 0.068 0.000 1.078 170 N HN 0.432 nan 8.380 nan 0.000 0.454 171 I N 1.235 121.855 120.570 0.084 0.000 2.525 171 I HA 0.158 4.328 4.170 0.000 0.000 0.301 171 I C 1.831 177.985 176.117 0.062 0.000 0.992 171 I CA -0.563 60.781 61.300 0.073 0.000 1.162 171 I CB 0.662 38.700 38.000 0.062 0.000 1.332 171 I HN 0.680 nan 8.210 nan 0.000 0.458 172 E N 3.183 123.418 120.200 0.059 0.000 2.265 172 E HA -0.216 4.134 4.350 0.000 0.000 0.196 172 E C 0.939 177.564 176.600 0.042 0.000 0.996 172 E CA 1.502 57.934 56.400 0.054 0.000 0.832 172 E CB -0.752 28.980 29.700 0.053 0.000 0.756 172 E HN 0.766 nan 8.360 nan 0.000 0.491 173 D N -2.466 117.957 120.400 0.038 0.000 2.319 173 D HA 0.293 4.933 4.640 0.000 0.000 0.230 173 D C 1.400 177.718 176.300 0.030 0.000 1.094 173 D CA 0.740 54.758 54.000 0.031 0.000 0.856 173 D CB 0.023 40.839 40.800 0.026 0.000 0.915 173 D HN 0.653 nan 8.370 nan 0.000 0.517 174 G N -0.074 108.747 108.800 0.034 0.000 2.217 174 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 174 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 174 G C 0.527 175.445 174.900 0.031 0.000 0.990 174 G CA 0.429 45.547 45.100 0.031 0.000 0.627 174 G HN 0.834 nan 8.290 nan 0.000 0.522 175 S N -0.845 114.875 115.700 0.034 0.000 2.655 175 S HA 0.742 5.212 4.470 0.000 0.000 0.265 175 S C -0.064 174.564 174.600 0.046 0.000 1.240 175 S CA -0.105 58.116 58.200 0.035 0.000 0.986 175 S CB 2.450 65.670 63.200 0.033 0.000 0.985 175 S HN 1.079 nan 8.310 nan 0.000 0.562 176 V N 2.000 121.942 119.914 0.048 0.000 2.444 176 V HA 0.418 4.538 4.120 0.000 0.000 0.294 176 V C -0.384 175.756 176.094 0.077 0.000 1.022 176 V CA -0.637 61.699 62.300 0.059 0.000 0.850 176 V CB 1.199 33.045 31.823 0.039 0.000 0.992 176 V HN 0.961 nan 8.190 nan 0.000 0.426 177 Q N 4.763 124.636 119.800 0.122 0.000 2.314 177 Q HA 0.494 4.834 4.340 0.000 0.000 0.257 177 Q C -1.054 175.045 176.000 0.165 0.000 0.975 177 Q CA 0.111 56.010 55.803 0.159 0.000 0.933 177 Q CB 1.000 29.862 28.738 0.207 0.000 1.195 177 Q HN 0.723 nan 8.270 nan 0.000 0.426 178 L N 3.103 124.385 121.223 0.098 0.000 2.371 178 L HA 0.663 5.003 4.340 0.000 0.000 0.272 178 L C -0.308 176.567 176.870 0.008 0.000 1.124 178 L CA -0.637 54.221 54.840 0.030 0.000 0.816 178 L CB 1.194 43.256 42.059 0.005 0.000 1.129 178 L HN 0.813 nan 8.230 nan 0.000 0.448 179 A N 2.269 125.028 122.820 -0.100 0.000 2.332 179 A HA 0.422 4.742 4.320 0.000 0.000 0.300 179 A C -1.159 176.258 177.584 -0.279 0.000 1.153 179 A CA -0.563 51.272 52.037 -0.337 0.000 0.764 179 A CB 1.097 19.790 19.000 -0.513 0.000 1.174 179 A HN 0.653 nan 8.150 nan 0.000 0.467 180 D N 1.386 121.573 120.400 -0.354 0.000 2.317 180 D HA 0.473 5.113 4.640 0.000 0.000 0.234 180 D C -0.627 175.500 176.300 -0.289 0.000 1.112 180 D CA 0.282 54.162 54.000 -0.199 0.000 0.840 180 D CB 0.288 41.039 40.800 -0.083 0.000 1.078 180 D HN 0.556 nan 8.370 nan 0.000 0.486 181 H N 2.648 121.415 119.070 -0.504 0.000 2.467 181 H HA 0.349 4.905 4.556 0.000 0.000 0.326 181 H C -0.856 174.160 175.328 -0.520 0.000 1.094 181 H CA -0.303 55.363 56.048 -0.636 0.000 1.253 181 H CB 0.609 29.511 29.762 -1.432 0.000 1.439 181 H HN 0.359 nan 8.280 nan 0.000 0.479 182 Y N 1.731 121.906 120.300 -0.208 0.000 2.328 182 Y HA 0.271 4.821 4.550 0.000 0.000 0.333 182 Y C 0.009 175.902 175.900 -0.011 0.000 0.958 182 Y CA -0.528 57.516 58.100 -0.092 0.000 1.167 182 Y CB 1.486 39.901 38.460 -0.075 0.000 1.151 182 Y HN 0.562 nan 8.280 nan 0.000 0.470 183 Q N 3.950 123.785 119.800 0.059 0.000 2.365 183 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 183 Q C -1.480 174.593 176.000 0.121 0.000 1.061 183 Q CA -0.947 54.941 55.803 0.142 0.000 0.816 183 Q CB 1.960 30.845 28.738 0.244 0.000 1.325 183 Q HN 0.773 nan 8.270 nan 0.000 0.446 184 Q N 1.915 121.792 119.800 0.129 0.000 2.315 184 Q HA 0.562 4.902 4.340 0.000 0.000 0.273 184 Q C -1.609 174.458 176.000 0.111 0.000 1.053 184 Q CA -0.947 54.907 55.803 0.085 0.000 0.817 184 Q CB 1.767 30.544 28.738 0.065 0.000 1.326 184 Q HN 0.511 nan 8.270 nan 0.000 0.423 185 N N 0.615 119.333 118.700 0.030 0.000 2.269 185 N HA 0.652 5.392 4.740 0.000 0.000 0.304 185 N C -1.563 173.965 175.510 0.030 0.000 1.072 185 N CA -0.434 52.675 53.050 0.099 0.000 0.802 185 N CB 2.550 41.059 38.487 0.037 0.000 1.348 185 N HN 0.578 nan 8.380 nan 0.000 0.484 186 T N 1.625 116.324 114.554 0.243 0.000 2.971 186 T HA 0.483 4.833 4.350 0.000 0.000 0.304 186 T C -2.801 172.126 174.700 0.379 0.000 1.038 186 T CA -1.282 60.955 62.100 0.228 0.000 1.007 186 T CB 1.743 70.702 68.868 0.151 0.000 1.055 186 T HN 0.263 nan 8.240 nan 0.000 0.451 187 P HA 0.298 nan 4.420 nan 0.000 0.270 187 P C 0.474 177.890 177.300 0.193 0.000 1.223 187 P CA -0.160 63.109 63.100 0.280 0.000 0.785 187 P CB 1.009 32.829 31.700 0.199 0.000 0.923 188 I N -0.109 120.554 120.570 0.155 0.000 2.628 188 I HA 0.057 4.227 4.170 0.000 0.000 0.255 188 I C 1.681 177.847 176.117 0.082 0.000 1.119 188 I CA 0.714 62.080 61.300 0.111 0.000 1.448 188 I CB -0.571 37.484 38.000 0.091 0.000 1.133 188 I HN 0.408 nan 8.210 nan 0.000 0.438 189 G N 0.029 108.873 108.800 0.073 0.000 2.588 189 G HA2 -0.014 3.946 3.960 0.000 0.000 0.278 189 G HA3 -0.014 3.946 3.960 0.000 0.000 0.278 189 G C 0.140 175.070 174.900 0.051 0.000 1.307 189 G CA -0.158 44.974 45.100 0.053 0.000 1.016 189 G HN 0.118 nan 8.290 nan 0.000 0.503 190 D N -0.449 119.974 120.400 0.038 0.000 2.340 190 D HA 0.085 4.725 4.640 0.000 0.000 0.220 190 D C 1.720 178.037 176.300 0.029 0.000 1.039 190 D CA 0.275 54.296 54.000 0.034 0.000 0.866 190 D CB 0.106 40.922 40.800 0.027 0.000 0.913 190 D HN 0.380 nan 8.370 nan 0.000 0.523 191 G N 2.107 110.923 108.800 0.026 0.000 2.750 191 G HA2 0.173 4.133 3.960 0.000 0.000 0.250 191 G HA3 0.173 4.133 3.960 0.000 0.000 0.250 191 G C -1.973 172.938 174.900 0.019 0.000 1.230 191 G CA -0.604 44.506 45.100 0.017 0.000 0.883 191 G HN 0.034 nan 8.290 nan 0.000 0.573 192 P HA 0.440 nan 4.420 nan 0.000 0.277 192 P C -0.600 176.699 177.300 -0.001 0.000 1.240 192 P CA -0.311 62.794 63.100 0.008 0.000 0.798 192 P CB 1.510 33.208 31.700 -0.003 0.000 0.979 193 V N -3.061 116.863 119.914 0.017 0.000 2.851 193 V HA 0.686 4.807 4.120 0.000 0.000 0.307 193 V C -0.003 176.119 176.094 0.046 0.000 1.129 193 V CA -1.302 61.005 62.300 0.012 0.000 0.932 193 V CB 0.950 32.827 31.823 0.091 0.000 1.024 193 V HN 0.563 nan 8.190 nan 0.000 0.426 194 L N 4.432 125.659 121.223 0.007 0.000 2.500 194 L HA 0.636 4.976 4.340 0.000 0.000 0.272 194 L C 0.186 177.124 176.870 0.113 0.000 1.149 194 L CA 0.085 54.933 54.840 0.014 0.000 0.897 194 L CB -0.497 nan 42.059 nan 0.000 1.178 194 L HN 0.783 nan 8.230 nan 0.000 0.473 195 L N 6.359 127.633 121.223 0.084 0.000 2.281 195 L HA 0.477 4.817 4.340 0.000 0.000 0.285 195 L C -1.708 175.222 176.870 0.100 0.000 1.074 195 L CA -1.560 53.320 54.840 0.068 0.000 0.817 195 L CB 1.510 43.591 42.059 0.037 0.000 1.168 195 L HN 0.656 nan 8.230 nan 0.000 0.434 196 P HA 0.262 nan 4.420 nan 0.000 0.287 196 P C -1.019 176.368 177.300 0.144 0.000 1.270 196 P CA -0.712 62.527 63.100 0.230 0.000 0.844 196 P CB 1.410 33.274 31.700 0.273 0.000 1.068 197 D N 1.013 121.458 120.400 0.075 0.000 2.361 197 D HA 0.075 4.715 4.640 0.000 0.000 0.239 197 D C 0.387 176.687 176.300 0.000 0.000 1.200 197 D CA 0.317 54.293 54.000 -0.041 0.000 0.915 197 D CB 0.115 40.832 40.800 -0.139 0.000 1.170 197 D HN 0.265 nan 8.370 nan 0.000 0.444 198 N N 1.287 120.015 118.700 0.046 0.000 2.454 198 N HA 0.102 4.842 4.740 0.000 0.000 0.254 198 N C 0.197 175.823 175.510 0.193 0.000 1.228 198 N CA 0.451 53.570 53.050 0.115 0.000 0.900 198 N CB 0.297 38.845 38.487 0.100 0.000 1.089 198 N HN 0.494 nan 8.380 nan 0.000 0.449 199 H N -1.160 117.949 119.070 0.064 0.000 2.865 199 H HA 0.324 4.880 4.556 0.000 0.000 0.265 199 H C -1.534 173.830 175.328 0.061 0.000 1.477 199 H CA -0.847 55.218 56.048 0.028 0.000 1.157 199 H CB 0.532 30.233 29.762 -0.100 0.000 1.858 199 H HN 0.536 nan 8.280 nan 0.000 0.594 200 Y N -0.128 120.049 120.300 -0.204 0.000 2.571 200 Y HA 0.656 5.206 4.550 0.000 0.000 0.341 200 Y C -1.847 173.889 175.900 -0.274 0.000 1.076 200 Y CA -1.451 56.357 58.100 -0.488 0.000 1.029 200 Y CB 1.383 39.180 38.460 -1.105 0.000 1.308 200 Y HN 0.533 nan 8.280 nan 0.000 0.461 201 L N 3.285 124.454 121.223 -0.090 0.000 2.264 201 L HA 0.436 4.776 4.340 0.000 0.000 0.289 201 L C 0.315 177.242 176.870 0.095 0.000 1.044 201 L CA -0.869 53.922 54.840 -0.083 0.000 0.807 201 L CB 1.655 43.679 42.059 -0.059 0.000 1.192 201 L HN 0.820 nan 8.230 nan 0.000 0.425 202 S N 3.730 119.446 115.700 0.026 0.000 2.430 202 S HA 0.192 4.662 4.470 0.000 0.000 0.282 202 S C -0.193 174.409 174.600 0.004 0.000 1.186 202 S CA -0.407 57.853 58.200 0.100 0.000 1.060 202 S CB -0.198 63.050 63.200 0.081 0.000 0.966 202 S HN 0.464 nan 8.310 nan 0.000 0.501 203 H N 3.831 122.907 119.070 0.010 0.000 2.463 203 H HA 0.460 5.016 4.556 0.000 0.000 0.332 203 H C -0.270 175.117 175.328 0.099 0.000 1.127 203 H CA -0.571 55.501 56.048 0.040 0.000 1.238 203 H CB 1.431 31.204 29.762 0.019 0.000 1.478 203 H HN 0.661 nan 8.280 nan 0.000 0.499 204 Q N 1.213 121.154 119.800 0.235 0.000 2.340 204 Q HA 0.444 4.784 4.340 0.000 0.000 0.276 204 Q C -1.343 174.785 176.000 0.214 0.000 1.048 204 Q CA -0.714 55.223 55.803 0.224 0.000 0.832 204 Q CB 2.955 31.814 28.738 0.203 0.000 1.373 204 Q HN 0.551 nan 8.270 nan 0.000 0.409 205 S N 0.328 116.153 115.700 0.208 0.000 2.550 205 S HA 0.885 5.355 4.470 0.000 0.000 0.270 205 S C -1.775 172.895 174.600 0.116 0.000 1.145 205 S CA -0.746 57.513 58.200 0.099 0.000 0.852 205 S CB 1.968 65.134 63.200 -0.058 0.000 1.119 205 S HN 0.666 nan 8.310 nan 0.000 0.465 206 A N 2.264 125.109 122.820 0.042 0.000 2.437 206 A HA 0.766 5.086 4.320 0.000 0.000 0.293 206 A C -1.508 176.064 177.584 -0.019 0.000 1.038 206 A CA -0.624 51.441 52.037 0.046 0.000 0.708 206 A CB 0.725 19.766 19.000 0.069 0.000 1.251 206 A HN 0.671 nan 8.150 nan 0.000 0.409 207 L N 1.416 122.592 121.223 -0.079 0.000 2.325 207 L HA 0.886 5.226 4.340 0.000 0.000 0.278 207 L C 0.455 177.298 176.870 -0.045 0.000 1.023 207 L CA -0.581 54.143 54.840 -0.193 0.000 0.811 207 L CB 1.861 43.538 42.059 -0.638 0.000 1.249 207 L HN 0.691 nan 8.230 nan 0.000 0.431 208 S N 0.934 116.703 115.700 0.115 0.000 2.776 208 S HA 0.671 5.141 4.470 0.000 0.000 0.292 208 S C -1.546 173.187 174.600 0.222 0.000 1.187 208 S CA -0.750 57.582 58.200 0.219 0.000 0.834 208 S CB 1.999 65.261 63.200 0.103 0.000 1.199 208 S HN 0.531 nan 8.310 nan 0.000 0.514 209 K N 1.467 121.948 120.400 0.135 0.000 2.477 209 K HA 0.343 4.663 4.320 0.000 0.000 0.255 209 K C -1.881 174.833 176.600 0.191 0.000 0.952 209 K CA -0.728 55.634 56.287 0.125 0.000 0.826 209 K CB 1.661 34.143 32.500 -0.030 0.000 1.331 209 K HN 0.684 nan 8.250 nan 0.000 0.437 210 D N 2.512 123.103 120.400 0.317 0.000 2.339 210 D HA 0.196 4.836 4.640 0.000 0.000 0.241 210 D C -1.773 174.556 176.300 0.047 0.000 1.183 210 D CA -2.087 51.949 54.000 0.061 0.000 0.859 210 D CB 1.393 42.124 40.800 -0.114 0.000 1.067 210 D HN 0.030 nan 8.370 nan 0.000 0.484 211 P HA -0.056 nan 4.420 nan 0.000 0.221 211 P C 0.512 177.810 177.300 -0.003 0.000 1.145 211 P CA 0.703 63.814 63.100 0.019 0.000 0.795 211 P CB 0.323 32.029 31.700 0.010 0.000 0.775 212 N N -0.644 118.038 118.700 -0.031 0.000 2.270 212 N HA 0.016 4.756 4.740 0.000 0.000 0.198 212 N C 0.123 175.584 175.510 -0.082 0.000 1.117 212 N CA 0.264 53.286 53.050 -0.047 0.000 0.845 212 N CB 0.176 38.635 38.487 -0.047 0.000 0.980 212 N HN 0.184 nan 8.380 nan 0.000 0.486 213 E N 0.217 120.340 120.200 -0.128 0.000 2.133 213 E HA 0.192 4.542 4.350 0.000 0.000 0.274 213 E C 0.304 176.846 176.600 -0.095 0.000 0.930 213 E CA -0.285 55.981 56.400 -0.222 0.000 0.770 213 E CB 0.964 30.296 29.700 -0.613 0.000 1.104 213 E HN -0.300 nan 8.360 nan 0.000 0.403 214 K N 2.995 123.366 120.400 -0.047 0.000 2.356 214 K HA 0.256 4.577 4.320 0.000 0.000 0.195 214 K C 0.510 177.143 176.600 0.056 0.000 1.037 214 K CA 0.089 56.384 56.287 0.014 0.000 1.014 214 K CB -0.187 32.315 32.500 0.002 0.000 0.815 214 K HN 0.489 nan 8.250 nan 0.000 0.507 215 R N 1.638 122.167 120.500 0.048 0.000 2.738 215 R HA 0.101 4.441 4.340 0.000 0.000 0.268 215 R C -0.076 176.370 176.300 0.244 0.000 1.062 215 R CA -0.199 55.966 56.100 0.108 0.000 1.158 215 R CB 0.150 30.496 30.300 0.076 0.000 1.046 215 R HN 0.119 nan 8.270 nan 0.000 0.493 216 D N 1.779 122.336 120.400 0.261 0.000 2.348 216 D HA 0.066 4.706 4.640 0.000 0.000 0.253 216 D C -0.549 176.067 176.300 0.528 0.000 1.161 216 D CA 0.406 54.625 54.000 0.365 0.000 0.876 216 D CB 0.436 41.431 40.800 0.326 0.000 1.160 216 D HN 0.545 nan 8.370 nan 0.000 0.459 217 H N 1.406 120.551 119.070 0.125 0.000 2.981 217 H HA 0.493 5.049 4.556 0.000 0.000 0.327 217 H C -1.707 173.033 175.328 -0.980 0.000 1.342 217 H CA -1.097 54.747 56.048 -0.341 0.000 1.123 217 H CB 0.865 30.534 29.762 -0.155 0.000 1.851 217 H HN 0.431 nan 8.280 nan 0.000 0.531 218 M N 2.197 121.213 119.600 -0.974 0.000 2.322 218 M HA 0.435 4.915 4.480 0.000 0.000 0.286 218 M C -2.049 174.182 176.300 -0.115 0.000 1.111 218 M CA -0.775 54.137 55.300 -0.646 0.000 0.941 218 M CB 2.154 34.283 32.600 -0.784 0.000 1.671 218 M HN 0.380 nan 8.290 nan 0.000 0.470 219 V N 5.210 125.116 119.914 -0.013 0.000 2.383 219 V HA 0.533 4.654 4.120 0.000 0.000 0.275 219 V C -0.873 175.234 176.094 0.021 0.000 1.036 219 V CA -0.677 61.628 62.300 0.008 0.000 0.889 219 V CB 1.293 33.132 31.823 0.027 0.000 0.985 219 V HN 0.734 nan 8.190 nan 0.000 0.459 220 L N 6.743 127.981 121.223 0.024 0.000 2.356 220 L HA 0.712 5.052 4.340 0.000 0.000 0.277 220 L C -1.094 175.753 176.870 -0.039 0.000 0.996 220 L CA -0.286 54.574 54.840 0.033 0.000 0.822 220 L CB 1.585 43.766 42.059 0.203 0.000 1.256 220 L HN 0.480 nan 8.230 nan 0.000 0.413 221 L N 3.969 125.154 121.223 -0.064 0.000 2.322 221 L HA 0.673 5.013 4.340 0.000 0.000 0.281 221 L C -0.207 176.567 176.870 -0.159 0.000 1.014 221 L CA -0.068 54.688 54.840 -0.140 0.000 0.815 221 L CB 2.086 44.075 42.059 -0.117 0.000 1.247 221 L HN 0.591 nan 8.230 nan 0.000 0.421 222 E N 2.202 122.237 120.200 -0.275 0.000 2.317 222 E HA 0.662 5.012 4.350 0.000 0.000 0.270 222 E C -1.533 174.796 176.600 -0.452 0.000 0.885 222 E CA -0.679 55.602 56.400 -0.200 0.000 0.760 222 E CB 2.562 32.215 29.700 -0.079 0.000 1.227 222 E HN 0.252 nan 8.360 nan 0.000 0.434 223 F N 0.363 120.314 119.950 0.000 0.000 2.518 223 F HA 0.645 5.172 4.527 0.000 0.000 0.323 223 F C -0.381 175.369 175.800 -0.083 0.000 1.129 223 F CA -0.899 57.089 58.000 -0.019 0.000 0.920 223 F CB 2.138 41.138 39.000 -0.001 0.000 1.160 223 F HN 0.247 nan 8.300 nan 0.000 0.440 224 V N 2.609 122.539 119.914 0.027 0.000 2.524 224 V HA 0.558 4.678 4.120 0.000 0.000 0.297 224 V C -0.609 175.389 176.094 -0.159 0.000 1.035 224 V CA -0.576 61.590 62.300 -0.223 0.000 0.867 224 V CB 1.978 33.543 31.823 -0.430 0.000 1.004 224 V HN 0.791 nan 8.190 nan 0.000 0.426 225 T N 3.605 118.051 114.554 -0.180 0.000 2.861 225 T HA 0.714 5.064 4.350 0.000 0.000 0.287 225 T C 0.151 174.645 174.700 -0.343 0.000 1.003 225 T CA -0.315 61.655 62.100 -0.216 0.000 0.977 225 T CB 1.875 70.659 68.868 -0.140 0.000 0.996 225 T HN 0.930 nan 8.240 nan 0.000 0.448 226 A N 2.089 124.598 122.820 -0.519 0.000 2.440 226 A HA 0.779 5.099 4.320 0.000 0.000 0.251 226 A C 0.387 177.662 177.584 -0.516 0.000 1.089 226 A CA -0.160 51.496 52.037 -0.635 0.000 0.779 226 A CB -0.114 18.155 19.000 -1.218 0.000 1.022 226 A HN 1.187 nan 8.150 nan 0.000 0.492 227 A N 0.606 123.035 122.820 -0.651 0.000 2.535 227 A HA 0.829 5.149 4.320 0.000 0.000 0.296 227 A C 0.678 177.888 177.584 -0.623 0.000 1.248 227 A CA -0.025 51.632 52.037 -0.633 0.000 0.686 227 A CB 0.082 18.636 19.000 -0.744 0.000 1.315 227 A HN 2.668 nan 8.150 nan 0.000 0.460 228 G N -1.101 107.522 108.800 -0.295 0.000 2.171 228 G HA2 -0.105 3.855 3.960 0.000 0.000 0.238 228 G HA3 -0.105 3.855 3.960 0.000 0.000 0.238 228 G C -0.155 174.796 174.900 0.085 0.000 1.039 228 G CA 0.572 45.694 45.100 0.035 0.000 0.759 228 G HN 0.979 nan 8.290 nan 0.000 0.501 229 I N 0.000 120.608 120.570 0.063 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.355 61.300 0.092 0.000 1.566 229 I CB 0.000 38.027 38.000 0.046 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494