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 3pu2_1_C DATA FIRST_RESID 16 DATA SEQUENCE EIQIGPGSAT RLEFRRHFAA TPEQLWAALT SPALLPAWLF ARGWPXTECV DATA SEQUENCE FEPHKGGLIR QVWTGPEGRT RGLTGRVILA EPPHRLIHSE LYDEDXXXGE DATA SEQUENCE TLVTLQLLPV EGGTELAXAV DYATPEARDA VAASAXATEX EEAYRHLDVX DATA SEQUENCE LAALE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.579 176.600 -0.036 0.000 1.382 16 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 16 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 17 I N 1.955 122.532 120.570 0.012 0.000 2.396 17 I HA 0.240 4.410 4.170 0.000 0.000 0.292 17 I C -0.728 175.444 176.117 0.092 0.000 0.999 17 I CA -0.204 61.138 61.300 0.070 0.000 1.310 17 I CB 0.848 38.928 38.000 0.133 0.000 1.404 17 I HN -0.016 nan 8.210 nan 0.000 0.496 18 Q N 7.472 127.343 119.800 0.117 0.000 2.341 18 Q HA 0.433 4.774 4.340 0.000 0.000 0.268 18 Q C -0.981 175.087 176.000 0.112 0.000 1.013 18 Q CA -0.804 55.054 55.803 0.091 0.000 0.798 18 Q CB 2.299 31.067 28.738 0.049 0.000 1.253 18 Q HN 0.476 nan 8.270 nan 0.000 0.457 19 I N 2.183 122.801 120.570 0.080 0.000 2.556 19 I HA 0.193 4.363 4.170 0.000 0.000 0.284 19 I C 0.998 177.074 176.117 -0.069 0.000 1.114 19 I CA 0.457 61.750 61.300 -0.012 0.000 1.418 19 I CB 0.282 38.282 38.000 -0.001 0.000 1.394 19 I HN 0.652 nan 8.210 nan 0.000 0.552 20 G N 7.067 115.774 108.800 -0.155 0.000 2.511 20 G HA2 0.554 4.514 3.960 0.000 0.000 0.316 20 G HA3 0.554 4.514 3.960 0.000 0.000 0.316 20 G C -1.335 173.503 174.900 -0.104 0.000 1.210 20 G CA -0.701 44.336 45.100 -0.105 0.000 0.969 20 G HN 0.470 nan 8.290 nan 0.000 0.492 21 P HA 0.024 nan 4.420 nan 0.000 0.214 21 P C 1.403 178.662 177.300 -0.068 0.000 1.162 21 P CA 1.639 64.704 63.100 -0.057 0.000 0.879 21 P CB -0.182 31.496 31.700 -0.036 0.000 0.786 22 G N 0.203 108.965 108.800 -0.064 0.000 2.547 22 G HA2 -0.085 3.875 3.960 0.000 0.000 0.271 22 G HA3 -0.085 3.875 3.960 0.000 0.000 0.271 22 G C -0.068 174.813 174.900 -0.032 0.000 1.209 22 G CA 0.827 45.893 45.100 -0.056 0.000 0.959 22 G HN 0.909 nan 8.290 nan 0.000 0.563 23 S N -2.996 112.689 115.700 -0.025 0.000 2.694 23 S HA 0.795 5.265 4.470 0.000 0.000 0.273 23 S C 1.128 175.717 174.600 -0.018 0.000 1.180 23 S CA 0.706 58.896 58.200 -0.016 0.000 0.864 23 S CB 0.822 64.022 63.200 -0.002 0.000 1.198 23 S HN 2.454 nan 8.310 nan 0.000 0.499 24 A N 0.733 123.544 122.820 -0.014 0.000 2.131 24 A HA 0.215 4.535 4.320 0.000 0.000 0.220 24 A C 1.492 179.066 177.584 -0.016 0.000 1.158 24 A CA 1.905 53.929 52.037 -0.021 0.000 0.665 24 A CB -1.158 17.834 19.000 -0.013 0.000 0.795 24 A HN 1.785 nan 8.150 nan 0.000 0.460 25 T N -3.878 110.687 114.554 0.020 0.000 3.672 25 T HA 0.501 4.851 4.350 0.000 0.000 0.296 25 T C -0.288 174.510 174.700 0.162 0.000 0.979 25 T CA -0.418 61.729 62.100 0.077 0.000 1.013 25 T CB -0.208 68.711 68.868 0.086 0.000 1.184 25 T HN 0.400 nan 8.240 nan 0.000 0.477 26 R N 1.008 121.582 120.500 0.123 0.000 2.572 26 R HA 0.490 4.830 4.340 0.000 0.000 0.273 26 R C -2.038 174.307 176.300 0.075 0.000 1.168 26 R CA -0.637 55.553 56.100 0.150 0.000 1.021 26 R CB 1.182 31.529 30.300 0.077 0.000 1.249 26 R HN 0.329 nan 8.270 nan 0.000 0.423 27 L N 3.477 124.775 121.223 0.125 0.000 2.317 27 L HA 0.536 4.876 4.340 0.000 0.000 0.281 27 L C -0.192 176.558 176.870 -0.200 0.000 1.024 27 L CA -0.676 54.124 54.840 -0.067 0.000 0.810 27 L CB 2.008 44.095 42.059 0.046 0.000 1.240 27 L HN 0.609 nan 8.230 nan 0.000 0.427 28 E N 2.394 122.333 120.200 -0.435 0.000 2.227 28 E HA 0.683 5.033 4.350 0.000 0.000 0.268 28 E C -1.592 174.594 176.600 -0.689 0.000 0.907 28 E CA -0.536 55.656 56.400 -0.346 0.000 0.786 28 E CB 2.397 32.004 29.700 -0.155 0.000 1.191 28 E HN 0.216 nan 8.360 nan 0.000 0.411 29 F N 0.363 120.365 119.950 0.087 0.000 2.613 29 F HA 0.571 5.098 4.527 0.000 0.000 0.310 29 F C -0.174 175.673 175.800 0.079 0.000 1.085 29 F CA -0.907 57.149 58.000 0.094 0.000 0.945 29 F CB 1.970 41.058 39.000 0.146 0.000 1.298 29 F HN 0.101 nan 8.300 nan 0.000 0.455 30 R N 1.099 121.747 120.500 0.246 0.000 2.651 30 R HA 0.753 5.093 4.340 0.000 0.000 0.278 30 R C -1.521 174.822 176.300 0.071 0.000 1.010 30 R CA -1.208 54.972 56.100 0.134 0.000 0.896 30 R CB 3.263 33.613 30.300 0.084 0.000 1.211 30 R HN 0.717 nan 8.270 nan 0.000 0.456 31 R N 0.936 121.433 120.500 -0.006 0.000 2.604 31 R HA 0.245 4.586 4.340 0.000 0.000 0.270 31 R C -1.757 174.444 176.300 -0.164 0.000 1.052 31 R CA -0.747 55.254 56.100 -0.164 0.000 0.902 31 R CB 1.211 31.255 30.300 -0.426 0.000 1.233 31 R HN 0.683 nan 8.270 nan 0.000 0.455 32 H N 2.768 121.642 119.070 -0.327 0.000 2.487 32 H HA 0.555 5.111 4.556 0.000 0.000 0.333 32 H C -1.362 173.664 175.328 -0.503 0.000 1.114 32 H CA -0.005 55.897 56.048 -0.243 0.000 1.310 32 H CB 0.588 30.255 29.762 -0.158 0.000 1.462 32 H HN 0.413 nan 8.280 nan 0.000 0.516 33 F N 2.061 121.568 119.950 -0.740 0.000 2.556 33 F HA 0.457 4.984 4.527 0.000 0.000 0.314 33 F C -0.158 175.312 175.800 -0.550 0.000 1.106 33 F CA -0.909 56.790 58.000 -0.502 0.000 0.911 33 F CB 1.952 40.742 39.000 -0.350 0.000 1.190 33 F HN 0.738 nan 8.300 nan 0.000 0.448 34 A N 2.973 125.719 122.820 -0.123 0.000 2.990 34 A HA 0.724 5.044 4.320 0.000 0.000 0.282 34 A C -0.150 177.423 177.584 -0.019 0.000 1.688 34 A CA 0.465 52.467 52.037 -0.060 0.000 1.391 34 A CB -0.966 18.037 19.000 0.005 0.000 1.112 34 A HN 1.014 nan 8.150 nan 0.000 0.588 35 A N 0.907 123.705 122.820 -0.036 0.000 2.597 35 A HA 0.696 5.016 4.320 0.000 0.000 0.292 35 A C -0.058 177.511 177.584 -0.023 0.000 1.057 35 A CA 0.001 52.023 52.037 -0.026 0.000 0.674 35 A CB 0.031 19.003 19.000 -0.045 0.000 1.278 35 A HN 1.375 nan 8.150 nan 0.000 0.416 36 T N 0.519 115.065 114.554 -0.013 0.000 2.851 36 T HA 0.474 4.824 4.350 0.000 0.000 0.298 36 T C -1.103 173.594 174.700 -0.006 0.000 0.977 36 T CA -0.784 61.314 62.100 -0.003 0.000 1.126 36 T CB 0.934 69.802 68.868 0.001 0.000 0.916 36 T HN 0.399 nan 8.240 nan 0.000 0.529 37 P HA -0.210 nan 4.420 nan 0.000 0.218 37 P C 1.014 178.336 177.300 0.037 0.000 1.152 37 P CA 1.407 64.519 63.100 0.021 0.000 0.857 37 P CB 0.203 31.927 31.700 0.040 0.000 0.787 38 E N 0.020 120.225 120.200 0.009 0.000 2.118 38 E HA -0.192 4.158 4.350 0.000 0.000 0.195 38 E C 2.370 179.007 176.600 0.062 0.000 0.992 38 E CA 1.330 57.738 56.400 0.014 0.000 0.804 38 E CB -0.770 28.920 29.700 -0.017 0.000 0.741 38 E HN 0.489 nan 8.360 nan 0.000 0.458 39 Q N -0.567 119.246 119.800 0.020 0.000 2.096 39 Q HA -0.038 4.302 4.340 0.000 0.000 0.197 39 Q C 2.026 178.001 176.000 -0.041 0.000 0.964 39 Q CA 0.623 56.423 55.803 -0.004 0.000 0.838 39 Q CB -0.090 28.633 28.738 -0.025 0.000 0.906 39 Q HN 0.188 nan 8.270 nan 0.000 0.444 40 L N 0.525 121.706 121.223 -0.070 0.000 2.141 40 L HA -0.134 4.207 4.340 0.000 0.000 0.209 40 L C 1.776 178.583 176.870 -0.105 0.000 1.094 40 L CA 1.545 56.274 54.840 -0.185 0.000 0.763 40 L CB -0.592 41.332 42.059 -0.224 0.000 0.908 40 L HN 0.448 nan 8.230 nan 0.000 0.437 41 W N 0.100 121.308 121.300 -0.152 0.000 2.388 41 W HA -0.163 4.498 4.660 0.000 0.000 0.294 41 W C 2.097 178.546 176.519 -0.117 0.000 1.212 41 W CA 1.696 58.968 57.345 -0.122 0.000 1.271 41 W CB -0.196 29.204 29.460 -0.100 0.000 1.126 41 W HN 0.310 nan 8.180 nan 0.000 0.535 42 A N 1.060 123.926 122.820 0.076 0.000 1.933 42 A HA -0.051 4.269 4.320 0.000 0.000 0.218 42 A C 2.177 179.688 177.584 -0.121 0.000 1.175 42 A CA 2.450 54.481 52.037 -0.010 0.000 0.628 42 A CB -1.236 17.792 19.000 0.047 0.000 0.814 42 A HN 0.280 nan 8.150 nan 0.000 0.444 43 A N -0.498 122.248 122.820 -0.124 0.000 1.969 43 A HA 0.066 4.386 4.320 0.000 0.000 0.218 43 A C 1.966 179.552 177.584 0.004 0.000 1.169 43 A CA 1.414 53.398 52.037 -0.087 0.000 0.635 43 A CB -0.448 18.387 19.000 -0.275 0.000 0.810 43 A HN 0.467 nan 8.150 nan 0.000 0.445 44 L N -0.638 120.460 121.223 -0.208 0.000 2.529 44 L HA 0.049 4.389 4.340 0.000 0.000 0.223 44 L C 1.918 178.382 176.870 -0.677 0.000 1.113 44 L CA 1.270 55.984 54.840 -0.210 0.000 0.861 44 L CB 0.104 42.008 42.059 -0.259 0.000 1.012 44 L HN 0.544 nan 8.230 nan 0.000 0.461 45 T N -6.291 107.787 114.554 -0.794 0.000 3.058 45 T HA 0.131 4.481 4.350 0.000 0.000 0.278 45 T C 0.556 174.868 174.700 -0.646 0.000 0.974 45 T CA -0.239 61.184 62.100 -1.128 0.000 0.893 45 T CB 0.359 68.602 68.868 -1.042 0.000 1.138 45 T HN -0.004 nan 8.240 nan 0.000 0.529 46 S N 2.240 117.719 115.700 -0.369 0.000 2.442 46 S HA 0.484 4.954 4.470 0.000 0.000 0.297 46 S C -1.994 172.531 174.600 -0.126 0.000 1.131 46 S CA -1.633 56.466 58.200 -0.168 0.000 1.092 46 S CB 1.455 64.609 63.200 -0.076 0.000 0.998 46 S HN -0.033 nan 8.310 nan 0.000 0.478 47 P HA -0.009 nan 4.420 nan 0.000 0.221 47 P C 1.008 178.279 177.300 -0.049 0.000 1.145 47 P CA 0.912 63.983 63.100 -0.050 0.000 0.795 47 P CB 0.121 31.810 31.700 -0.018 0.000 0.775 48 A N -1.589 121.213 122.820 -0.030 0.000 2.016 48 A HA -0.052 4.268 4.320 0.000 0.000 0.217 48 A C 1.744 179.329 177.584 0.003 0.000 1.162 48 A CA 1.278 53.306 52.037 -0.015 0.000 0.662 48 A CB -0.974 18.024 19.000 -0.004 0.000 0.812 48 A HN 0.091 nan 8.150 nan 0.000 0.450 49 L N -1.307 119.926 121.223 0.016 0.000 2.388 49 L HA 0.251 4.591 4.340 0.000 0.000 0.209 49 L C 2.124 179.068 176.870 0.123 0.000 1.061 49 L CA 0.683 55.577 54.840 0.090 0.000 0.834 49 L CB -0.868 41.261 42.059 0.116 0.000 1.029 49 L HN 0.246 nan 8.230 nan 0.000 0.473 50 L N 0.370 121.595 121.223 0.003 0.000 2.051 50 L HA -0.219 4.121 4.340 0.000 0.000 0.214 50 L C -0.390 176.293 176.870 -0.311 0.000 1.076 50 L CA 1.718 56.421 54.840 -0.228 0.000 0.758 50 L CB -1.462 40.450 42.059 -0.245 0.000 0.890 50 L HN 0.242 nan 8.230 nan 0.000 0.433 51 P HA -0.115 nan 4.420 nan 0.000 0.225 51 P C 1.129 178.456 177.300 0.045 0.000 1.148 51 P CA 1.316 64.374 63.100 -0.071 0.000 0.779 51 P CB 0.021 31.662 31.700 -0.097 0.000 0.780 52 A N -1.051 121.831 122.820 0.104 0.000 2.119 52 A HA -0.067 4.253 4.320 0.000 0.000 0.216 52 A C 1.645 179.511 177.584 0.471 0.000 1.152 52 A CA 0.909 53.088 52.037 0.237 0.000 0.708 52 A CB -1.123 18.014 19.000 0.228 0.000 0.805 52 A HN 0.425 nan 8.150 nan 0.000 0.460 53 W N -3.354 118.147 121.300 0.334 0.000 3.377 53 W HA 0.334 4.995 4.660 0.000 0.000 0.207 53 W C -0.182 176.457 176.519 0.201 0.000 1.070 53 W CA -0.192 57.325 57.345 0.287 0.000 1.436 53 W CB -0.346 29.226 29.460 0.185 0.000 0.721 53 W HN 0.093 nan 8.180 nan 0.000 0.816 54 L N 4.244 124.972 121.223 -0.824 0.000 2.399 54 L HA 0.338 4.678 4.340 0.000 0.000 0.257 54 L C -0.883 176.041 176.870 0.090 0.000 1.236 54 L CA -0.213 54.188 54.840 -0.731 0.000 1.144 54 L CB -1.309 39.982 42.059 -1.279 0.000 1.379 54 L HN 0.057 nan 8.230 nan 0.000 0.414 55 F N 1.447 121.460 119.950 0.104 0.000 2.741 55 F HA 0.919 5.446 4.527 0.000 0.000 0.313 55 F C -0.632 175.243 175.800 0.125 0.000 1.153 55 F CA -0.740 57.376 58.000 0.193 0.000 0.931 55 F CB 0.357 39.529 39.000 0.288 0.000 1.335 55 F HN 0.141 nan 8.300 nan 0.000 0.460 56 A N 0.862 123.830 122.820 0.246 0.000 2.312 56 A HA 0.758 5.078 4.320 0.000 0.000 0.310 56 A C -0.634 177.217 177.584 0.446 0.000 1.139 56 A CA -1.280 50.842 52.037 0.142 0.000 0.886 56 A CB 0.998 19.965 19.000 -0.055 0.000 1.350 56 A HN 0.926 nan 8.150 nan 0.000 0.479 57 R N -0.284 120.405 120.500 0.313 0.000 2.446 57 R HA 0.344 4.685 4.340 0.000 0.000 0.314 57 R C 1.123 177.638 176.300 0.359 0.000 1.003 57 R CA 1.594 57.888 56.100 0.324 0.000 1.018 57 R CB -0.392 30.031 30.300 0.205 0.000 0.945 57 R HN 1.736 nan 8.270 nan 0.000 0.419 58 G N 3.566 112.531 108.800 0.274 0.000 2.148 58 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 58 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 58 G C -0.556 174.355 174.900 0.019 0.000 0.981 58 G CA 0.253 45.409 45.100 0.094 0.000 0.670 58 G HN 0.717 nan 8.290 nan 0.000 0.528 59 W N 1.737 123.129 121.300 0.152 0.000 1.890 59 W HA 0.454 5.114 4.660 0.000 0.000 0.293 59 W C -1.697 174.987 176.519 0.274 0.000 0.895 59 W CA -1.932 55.517 57.345 0.173 0.000 1.968 59 W CB 0.983 30.508 29.460 0.109 0.000 2.198 59 W HN 0.044 nan 8.180 nan 0.000 0.401 63 E N -0.275 119.787 120.200 -0.230 0.000 2.335 63 E HA 0.563 4.913 4.350 0.000 0.000 0.280 63 E C -2.052 174.386 176.600 -0.270 0.000 0.918 63 E CA -0.806 55.473 56.400 -0.202 0.000 0.765 63 E CB 2.510 32.114 29.700 -0.159 0.000 1.218 63 E HN 0.318 nan 8.360 nan 0.000 0.425 64 C N 4.747 123.929 119.300 -0.197 0.000 2.599 64 C HA 0.561 5.021 4.460 0.000 0.000 0.354 64 C C -1.505 173.422 174.990 -0.105 0.000 1.092 64 C CA -0.227 58.682 59.018 -0.182 0.000 1.280 64 C CB 0.323 27.959 27.740 -0.174 0.000 1.829 64 C HN 0.471 nan 8.230 nan 0.000 0.454 65 V N 6.304 126.155 119.914 -0.105 0.000 2.444 65 V HA 0.591 4.711 4.120 0.000 0.000 0.294 65 V C -0.645 175.409 176.094 -0.068 0.000 1.022 65 V CA -0.280 61.973 62.300 -0.078 0.000 0.850 65 V CB 1.513 33.272 31.823 -0.107 0.000 0.992 65 V HN 0.767 nan 8.190 nan 0.000 0.426 66 F N 3.655 123.506 119.950 -0.165 0.000 2.730 66 F HA 0.485 5.013 4.527 0.000 0.000 0.335 66 F C -0.059 175.631 175.800 -0.183 0.000 1.212 66 F CA -0.343 57.537 58.000 -0.199 0.000 1.016 66 F CB 1.611 40.487 39.000 -0.207 0.000 1.290 66 F HN 0.503 nan 8.300 nan 0.000 0.495 67 E N 7.424 127.572 120.200 -0.087 0.000 2.101 67 E HA 0.234 4.584 4.350 0.000 0.000 0.260 67 E C -2.326 174.121 176.600 -0.255 0.000 0.897 67 E CA -2.002 54.288 56.400 -0.184 0.000 0.744 67 E CB 1.101 30.564 29.700 -0.395 0.000 1.140 67 E HN 0.247 nan 8.360 nan 0.000 0.419 68 P HA -0.032 nan 4.420 nan 0.000 0.232 68 P C -1.266 176.160 177.300 0.209 0.000 1.738 68 P CA 0.221 63.431 63.100 0.184 0.000 0.948 68 P CB -0.424 31.432 31.700 0.259 0.000 1.943 69 H N -2.249 116.911 119.070 0.151 0.000 3.008 69 H HA 0.475 5.031 4.556 0.000 0.000 0.354 69 H C -0.487 174.888 175.328 0.079 0.000 1.252 69 H CA -1.483 54.639 56.048 0.122 0.000 1.117 69 H CB 0.733 30.552 29.762 0.095 0.000 1.857 69 H HN -0.247 nan 8.280 nan 0.000 0.547 70 K N 0.361 120.931 120.400 0.284 0.000 2.491 70 K HA 0.226 4.547 4.320 0.000 0.000 0.279 70 K C 0.835 177.562 176.600 0.213 0.000 1.026 70 K CA 1.541 57.938 56.287 0.183 0.000 1.070 70 K CB -0.401 32.174 32.500 0.125 0.000 0.887 70 K HN 1.067 nan 8.250 nan 0.000 0.481 71 G N 2.568 111.433 108.800 0.109 0.000 2.179 71 G HA2 -0.252 3.709 3.960 0.000 0.000 0.260 71 G HA3 -0.252 3.709 3.960 0.000 0.000 0.260 71 G C 0.417 175.343 174.900 0.042 0.000 0.977 71 G CA -0.036 45.110 45.100 0.077 0.000 0.641 71 G HN 0.939 nan 8.290 nan 0.000 0.533 72 G N -0.394 108.375 108.800 -0.053 0.000 2.491 72 G HA2 0.553 4.514 3.960 0.000 0.000 0.238 72 G HA3 0.553 4.514 3.960 0.000 0.000 0.238 72 G C 0.138 174.893 174.900 -0.242 0.000 1.277 72 G CA 0.283 45.200 45.100 -0.305 0.000 0.851 72 G HN 1.169 nan 8.290 nan 0.000 0.573 73 L N 1.893 122.986 121.223 -0.217 0.000 2.350 73 L HA 0.683 5.024 4.340 0.000 0.000 0.275 73 L C -0.275 176.392 176.870 -0.337 0.000 1.099 73 L CA -0.512 54.199 54.840 -0.215 0.000 0.808 73 L CB 1.002 42.979 42.059 -0.136 0.000 1.149 73 L HN 0.414 nan 8.230 nan 0.000 0.442 74 I N 4.626 124.971 120.570 -0.376 0.000 2.447 74 I HA 0.513 4.684 4.170 0.000 0.000 0.287 74 I C -0.791 175.134 176.117 -0.321 0.000 1.023 74 I CA -0.735 60.260 61.300 -0.507 0.000 1.083 74 I CB 1.693 39.239 38.000 -0.756 0.000 1.245 74 I HN 0.578 nan 8.210 nan 0.000 0.434 75 R N 5.648 125.988 120.500 -0.267 0.000 2.539 75 R HA 0.442 4.782 4.340 0.000 0.000 0.295 75 R C -1.755 174.401 176.300 -0.241 0.000 1.138 75 R CA -0.486 55.486 56.100 -0.212 0.000 0.936 75 R CB 1.149 31.353 30.300 -0.159 0.000 1.182 75 R HN 0.595 nan 8.270 nan 0.000 0.459 76 Q N 2.449 122.072 119.800 -0.295 0.000 2.353 76 Q HA 0.703 5.043 4.340 0.000 0.000 0.268 76 Q C -1.068 174.597 176.000 -0.559 0.000 1.045 76 Q CA -1.289 54.203 55.803 -0.517 0.000 0.811 76 Q CB 3.224 31.558 28.738 -0.674 0.000 1.305 76 Q HN 0.316 nan 8.270 nan 0.000 0.447 77 V N 1.841 121.371 119.914 -0.640 0.000 2.760 77 V HA 0.491 4.611 4.120 0.000 0.000 0.309 77 V C -1.132 174.762 176.094 -0.333 0.000 1.077 77 V CA -0.791 61.332 62.300 -0.296 0.000 0.910 77 V CB 1.838 33.596 31.823 -0.109 0.000 1.008 77 V HN 0.702 nan 8.190 nan 0.000 0.424 78 W N 1.578 122.958 121.300 0.134 0.000 2.666 78 W HA 0.569 5.229 4.660 0.000 0.000 0.334 78 W C -0.375 176.322 176.519 0.298 0.000 1.051 78 W CA -0.584 56.892 57.345 0.219 0.000 1.224 78 W CB 2.413 32.047 29.460 0.291 0.000 1.405 78 W HN 0.345 nan 8.180 nan 0.000 0.513 79 T N 1.852 116.648 114.554 0.404 0.000 2.770 79 T HA 0.500 4.850 4.350 0.000 0.000 0.283 79 T C 0.467 175.146 174.700 -0.035 0.000 0.988 79 T CA -0.247 61.963 62.100 0.182 0.000 0.957 79 T CB 1.738 70.635 68.868 0.048 0.000 0.930 79 T HN 0.555 nan 8.240 nan 0.000 0.443 80 G N 3.362 111.865 108.800 -0.495 0.000 2.857 80 G HA2 0.672 4.632 3.960 0.000 0.000 0.217 80 G HA3 0.672 4.632 3.960 0.000 0.000 0.217 80 G C -2.687 171.764 174.900 -0.749 0.000 1.357 80 G CA -1.660 42.670 45.100 -1.284 0.000 1.033 80 G HN 0.417 nan 8.290 nan 0.000 0.571 81 P HA 0.127 nan 4.420 nan 0.000 0.265 81 P C -0.420 176.727 177.300 -0.255 0.000 1.187 81 P CA 0.395 63.277 63.100 -0.363 0.000 0.766 81 P CB 0.397 31.930 31.700 -0.279 0.000 0.820 82 E N 1.583 121.688 120.200 -0.158 0.000 2.883 82 E HA -0.277 4.073 4.350 0.000 0.000 0.271 82 E C 1.070 177.614 176.600 -0.093 0.000 1.049 82 E CA 1.439 57.778 56.400 -0.102 0.000 0.817 82 E CB -2.364 27.293 29.700 -0.073 0.000 1.407 82 E HN 0.974 nan 8.360 nan 0.000 0.434 83 G N 0.645 109.372 108.800 -0.123 0.000 2.166 83 G HA2 -0.425 3.535 3.960 0.000 0.000 0.260 83 G HA3 -0.425 3.535 3.960 0.000 0.000 0.260 83 G C 0.330 175.201 174.900 -0.049 0.000 0.986 83 G CA 0.839 45.889 45.100 -0.083 0.000 0.683 83 G HN 0.550 nan 8.290 nan 0.000 0.527 84 R N 0.343 120.802 120.500 -0.068 0.000 2.438 84 R HA 0.529 4.869 4.340 0.000 0.000 0.287 84 R C 0.420 176.800 176.300 0.133 0.000 1.077 84 R CA 0.210 56.330 56.100 0.032 0.000 1.034 84 R CB 0.308 30.644 30.300 0.060 0.000 0.993 84 R HN 0.377 nan 8.270 nan 0.000 0.459 85 T N -0.034 114.644 114.554 0.206 0.000 2.943 85 T HA 0.477 4.827 4.350 0.000 0.000 0.284 85 T C -0.211 174.721 174.700 0.386 0.000 1.015 85 T CA -1.104 61.181 62.100 0.309 0.000 1.042 85 T CB 1.774 70.757 68.868 0.192 0.000 1.055 85 T HN 0.765 nan 8.240 nan 0.000 0.500 86 R N 0.177 120.948 120.500 0.452 0.000 2.533 86 R HA 0.654 4.994 4.340 0.000 0.000 0.288 86 R C -0.736 175.870 176.300 0.510 0.000 1.039 86 R CA -0.460 55.860 56.100 0.366 0.000 0.909 86 R CB 1.510 31.891 30.300 0.136 0.000 1.195 86 R HN 1.133 nan 8.270 nan 0.000 0.438 87 G N 2.894 111.951 108.800 0.427 0.000 2.660 87 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 87 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 87 G C -1.911 173.098 174.900 0.181 0.000 1.432 87 G CA -0.725 44.588 45.100 0.355 0.000 0.807 87 G HN 0.591 nan 8.290 nan 0.000 0.485 88 L N -2.208 119.004 121.223 -0.019 0.000 2.359 88 L HA 1.017 5.357 4.340 0.000 0.000 0.256 88 L C -0.317 176.444 176.870 -0.182 0.000 1.026 88 L CA -0.858 53.833 54.840 -0.248 0.000 0.828 88 L CB 1.770 43.437 42.059 -0.654 0.000 1.406 88 L HN 0.579 nan 8.230 nan 0.000 0.413 89 T N -0.672 113.777 114.554 -0.175 0.000 2.903 89 T HA 0.954 5.304 4.350 0.000 0.000 0.299 89 T C -0.308 174.307 174.700 -0.142 0.000 1.093 89 T CA -0.297 61.714 62.100 -0.148 0.000 1.002 89 T CB 1.749 70.558 68.868 -0.098 0.000 1.127 89 T HN 1.224 nan 8.240 nan 0.000 0.488 90 G N 0.434 109.138 108.800 -0.159 0.000 2.559 90 G HA2 0.639 4.599 3.960 0.000 0.000 0.291 90 G HA3 0.639 4.599 3.960 0.000 0.000 0.291 90 G C -2.154 172.656 174.900 -0.151 0.000 1.424 90 G CA -0.886 44.141 45.100 -0.122 0.000 0.786 90 G HN 0.578 nan 8.290 nan 0.000 0.485 91 R N -0.284 120.159 120.500 -0.095 0.000 2.502 91 R HA 0.599 4.939 4.340 0.000 0.000 0.300 91 R C -0.468 175.795 176.300 -0.061 0.000 0.984 91 R CA -0.606 55.436 56.100 -0.096 0.000 0.882 91 R CB 1.654 31.925 30.300 -0.048 0.000 1.180 91 R HN 0.448 nan 8.270 nan 0.000 0.444 92 V N 6.579 126.424 119.914 -0.114 0.000 2.529 92 V HA -0.010 4.110 4.120 0.000 0.000 0.292 92 V C 1.265 177.377 176.094 0.030 0.000 1.028 92 V CA 0.224 62.505 62.300 -0.031 0.000 1.074 92 V CB 0.642 32.415 31.823 -0.083 0.000 0.958 92 V HN 0.691 nan 8.190 nan 0.000 0.481 93 I N 5.360 125.970 120.570 0.067 0.000 2.494 93 I HA 0.164 4.334 4.170 0.000 0.000 0.250 93 I C 0.298 176.465 176.117 0.083 0.000 1.112 93 I CA 1.244 62.581 61.300 0.062 0.000 1.438 93 I CB -0.371 37.660 38.000 0.052 0.000 1.111 93 I HN 0.610 nan 8.210 nan 0.000 0.431 94 L N -1.658 119.632 121.223 0.112 0.000 2.545 94 L HA 0.870 5.210 4.340 0.000 0.000 0.258 94 L C -1.260 175.721 176.870 0.185 0.000 0.942 94 L CA -1.064 53.854 54.840 0.129 0.000 0.855 94 L CB 1.879 44.000 42.059 0.104 0.000 1.374 94 L HN -0.070 nan 8.230 nan 0.000 0.411 95 A N 1.921 124.865 122.820 0.207 0.000 2.446 95 A HA 0.776 5.096 4.320 0.000 0.000 0.282 95 A C -0.879 176.812 177.584 0.178 0.000 1.102 95 A CA -0.327 51.894 52.037 0.306 0.000 0.737 95 A CB 0.895 20.141 19.000 0.410 0.000 1.212 95 A HN 0.784 nan 8.150 nan 0.000 0.434 96 E N 4.059 124.316 120.200 0.095 0.000 2.400 96 E HA 0.253 4.603 4.350 0.000 0.000 0.232 96 E C -2.600 173.661 176.600 -0.565 0.000 0.988 96 E CA -1.952 54.389 56.400 -0.098 0.000 0.823 96 E CB 1.281 31.026 29.700 0.076 0.000 1.246 96 E HN 0.492 nan 8.360 nan 0.000 0.441 97 P HA -0.031 nan 4.420 nan 0.000 0.263 97 P C -2.124 174.473 177.300 -1.172 0.000 1.195 97 P CA -0.743 61.367 63.100 -1.650 0.000 0.762 97 P CB 0.874 31.886 31.700 -1.147 0.000 0.799 98 P HA 0.048 nan 4.420 nan 0.000 0.275 98 P C 0.950 177.931 177.300 -0.531 0.000 1.310 98 P CA 0.546 62.948 63.100 -1.164 0.000 0.904 98 P CB 0.086 31.424 31.700 -0.603 0.000 1.381 99 H N -0.375 118.593 119.070 -0.169 0.000 2.502 99 H HA 0.250 4.806 4.556 0.000 0.000 0.283 99 H C 0.766 176.173 175.328 0.132 0.000 1.015 99 H CA 0.311 56.371 56.048 0.020 0.000 1.298 99 H CB 0.448 30.204 29.762 -0.010 0.000 1.411 99 H HN 0.097 nan 8.280 nan 0.000 0.556 100 R N 0.227 120.885 120.500 0.264 0.000 2.604 100 R HA 0.458 4.799 4.340 0.000 0.000 0.270 100 R C -2.224 174.344 176.300 0.448 0.000 1.052 100 R CA -0.804 55.493 56.100 0.329 0.000 0.902 100 R CB 2.216 32.654 30.300 0.231 0.000 1.233 100 R HN 0.120 nan 8.270 nan 0.000 0.455 101 L N 4.792 126.245 121.223 0.384 0.000 2.493 101 L HA 0.618 4.958 4.340 0.000 0.000 0.265 101 L C -1.787 175.224 176.870 0.234 0.000 0.954 101 L CA -0.304 54.746 54.840 0.351 0.000 0.844 101 L CB 2.134 44.365 42.059 0.287 0.000 1.302 101 L HN 0.636 nan 8.230 nan 0.000 0.405 102 I N 5.550 126.238 120.570 0.197 0.000 2.468 102 I HA 0.459 4.630 4.170 0.000 0.000 0.285 102 I C -0.995 175.190 176.117 0.112 0.000 1.039 102 I CA -0.534 60.828 61.300 0.104 0.000 1.074 102 I CB 1.312 39.358 38.000 0.077 0.000 1.228 102 I HN 0.671 nan 8.210 nan 0.000 0.436 103 H N 3.174 122.257 119.070 0.021 0.000 2.946 103 H HA 0.627 5.183 4.556 0.000 0.000 0.365 103 H C -1.062 174.237 175.328 -0.047 0.000 1.197 103 H CA -0.936 55.091 56.048 -0.036 0.000 1.131 103 H CB 1.727 31.429 29.762 -0.101 0.000 1.849 103 H HN 0.468 nan 8.280 nan 0.000 0.555 104 S N 0.825 116.565 115.700 0.066 0.000 2.610 104 S HA 0.417 4.887 4.470 0.000 0.000 0.273 104 S C -0.184 174.456 174.600 0.066 0.000 1.274 104 S CA -0.802 57.397 58.200 -0.002 0.000 1.023 104 S CB 1.925 65.119 63.200 -0.010 0.000 0.962 104 S HN 0.716 nan 8.310 nan 0.000 0.523 105 E N 0.153 120.345 120.200 -0.013 0.000 2.275 105 E HA 0.572 4.922 4.350 0.000 0.000 0.270 105 E C -1.981 174.581 176.600 -0.063 0.000 0.882 105 E CA -0.700 55.677 56.400 -0.037 0.000 0.758 105 E CB 1.962 31.644 29.700 -0.030 0.000 1.195 105 E HN 0.552 nan 8.360 nan 0.000 0.419 106 L N 3.918 125.076 121.223 -0.108 0.000 2.541 106 L HA 0.399 4.739 4.340 0.000 0.000 0.266 106 L C -1.860 174.969 176.870 -0.067 0.000 0.966 106 L CA -0.349 54.473 54.840 -0.030 0.000 0.871 106 L CB 0.718 42.771 42.059 -0.010 0.000 1.232 106 L HN 0.454 nan 8.230 nan 0.000 0.408 107 Y N 2.047 122.365 120.300 0.031 0.000 2.314 107 Y HA 0.207 4.758 4.550 0.000 0.000 0.334 107 Y C 0.730 176.652 175.900 0.037 0.000 1.266 107 Y CA 0.060 58.186 58.100 0.043 0.000 1.391 107 Y CB 0.626 39.103 38.460 0.028 0.000 1.306 107 Y HN 0.546 nan 8.280 nan 0.000 0.558 108 D N 2.698 123.220 120.400 0.202 0.000 2.745 108 D HA 0.070 4.710 4.640 0.000 0.000 0.229 108 D C -0.848 175.517 176.300 0.108 0.000 1.088 108 D CA 0.346 54.421 54.000 0.124 0.000 1.054 108 D CB -0.872 39.993 40.800 0.108 0.000 1.132 108 D HN 0.492 nan 8.370 nan 0.000 0.464 109 E N -0.807 119.454 120.200 0.101 0.000 2.343 109 E HA 0.243 4.594 4.350 0.000 0.000 0.288 109 E C -0.691 175.946 176.600 0.061 0.000 0.907 109 E CA -0.943 55.500 56.400 0.073 0.000 0.792 109 E CB 0.424 30.163 29.700 0.065 0.000 1.275 109 E HN -0.141 nan 8.360 nan 0.000 0.402 115 E N 0.337 120.559 120.200 0.037 0.000 2.257 115 E HA 0.468 4.818 4.350 0.000 0.000 0.278 115 E C 0.726 177.304 176.600 -0.037 0.000 1.049 115 E CA -0.136 56.268 56.400 0.006 0.000 0.876 115 E CB 0.522 30.223 29.700 0.002 0.000 1.035 115 E HN 0.650 nan 8.360 nan 0.000 0.419 116 T N 1.763 116.267 114.554 -0.084 0.000 2.944 116 T HA 0.482 4.832 4.350 0.000 0.000 0.284 116 T C -0.504 174.106 174.700 -0.151 0.000 1.010 116 T CA -1.004 60.981 62.100 -0.192 0.000 1.025 116 T CB 1.153 69.812 68.868 -0.349 0.000 1.079 116 T HN 0.308 nan 8.240 nan 0.000 0.516 117 L N 2.407 123.528 121.223 -0.169 0.000 2.343 117 L HA 0.641 4.981 4.340 0.000 0.000 0.278 117 L C -0.955 175.811 176.870 -0.172 0.000 0.996 117 L CA -0.637 54.119 54.840 -0.140 0.000 0.831 117 L CB 1.478 43.489 42.059 -0.080 0.000 1.232 117 L HN 0.677 nan 8.230 nan 0.000 0.413 118 V N 3.735 123.481 119.914 -0.280 0.000 2.481 118 V HA 0.599 4.719 4.120 0.000 0.000 0.286 118 V C 0.049 176.021 176.094 -0.203 0.000 1.042 118 V CA -0.334 61.794 62.300 -0.286 0.000 0.928 118 V CB 1.722 33.224 31.823 -0.536 0.000 0.986 118 V HN 0.830 nan 8.190 nan 0.000 0.462 119 T N 6.363 120.888 114.554 -0.048 0.000 2.841 119 T HA 0.664 5.014 4.350 0.000 0.000 0.285 119 T C -0.608 174.149 174.700 0.095 0.000 0.991 119 T CA -0.361 61.758 62.100 0.030 0.000 0.966 119 T CB 1.047 69.942 68.868 0.045 0.000 0.962 119 T HN 0.346 nan 8.240 nan 0.000 0.438 120 L N 3.104 124.407 121.223 0.134 0.000 2.333 120 L HA 0.665 5.005 4.340 0.000 0.000 0.280 120 L C -0.216 176.766 176.870 0.186 0.000 1.004 120 L CA -0.748 54.192 54.840 0.165 0.000 0.820 120 L CB 1.944 44.107 42.059 0.173 0.000 1.247 120 L HN 0.522 nan 8.230 nan 0.000 0.416 121 Q N 3.047 122.948 119.800 0.167 0.000 2.304 121 Q HA 0.631 4.971 4.340 0.000 0.000 0.270 121 Q C -1.826 174.267 176.000 0.155 0.000 1.035 121 Q CA -0.552 55.351 55.803 0.167 0.000 0.781 121 Q CB 2.032 30.847 28.738 0.128 0.000 1.261 121 Q HN 0.466 nan 8.270 nan 0.000 0.444 122 L N 5.053 126.382 121.223 0.178 0.000 2.319 122 L HA 0.542 4.882 4.340 0.000 0.000 0.281 122 L C -1.183 175.767 176.870 0.133 0.000 1.005 122 L CA -0.311 54.617 54.840 0.146 0.000 0.828 122 L CB 1.383 43.538 42.059 0.159 0.000 1.227 122 L HN 0.573 nan 8.230 nan 0.000 0.415 123 L N 1.883 123.167 121.223 0.102 0.000 2.346 123 L HA 0.799 5.140 4.340 0.000 0.000 0.276 123 L C -2.567 174.350 176.870 0.078 0.000 1.006 123 L CA -2.083 52.807 54.840 0.085 0.000 0.817 123 L CB 1.426 43.526 42.059 0.067 0.000 1.272 123 L HN 0.272 nan 8.230 nan 0.000 0.421 124 P HA 0.270 nan 4.420 nan 0.000 0.276 124 P C -0.654 176.687 177.300 0.067 0.000 1.253 124 P CA -0.019 63.119 63.100 0.063 0.000 0.766 124 P CB 1.431 33.161 31.700 0.051 0.000 0.845 125 V N 2.424 122.395 119.914 0.094 0.000 3.113 125 V HA 0.273 4.393 4.120 0.000 0.000 0.316 125 V C 0.406 176.567 176.094 0.111 0.000 1.125 125 V CA -0.956 61.403 62.300 0.099 0.000 1.026 125 V CB 2.035 33.935 31.823 0.130 0.000 1.080 125 V HN 0.437 nan 8.190 nan 0.000 0.444 126 E N 0.632 120.874 120.200 0.069 0.000 2.328 126 E HA 0.343 4.693 4.350 0.000 0.000 0.265 126 E C 0.885 177.542 176.600 0.095 0.000 1.057 126 E CA 1.126 57.560 56.400 0.056 0.000 0.916 126 E CB 0.341 30.049 29.700 0.013 0.000 0.993 126 E HN 0.966 nan 8.360 nan 0.000 0.446 127 G N 2.818 111.692 108.800 0.123 0.000 2.612 127 G HA2 -0.192 3.769 3.960 0.000 0.000 0.200 127 G HA3 -0.192 3.769 3.960 0.000 0.000 0.200 127 G C 0.512 175.516 174.900 0.173 0.000 1.053 127 G CA 0.022 45.228 45.100 0.177 0.000 0.707 127 G HN 0.969 nan 8.290 nan 0.000 0.497 128 G N -1.471 107.437 108.800 0.179 0.000 3.019 128 G HA2 0.540 4.500 3.960 0.000 0.000 0.125 128 G HA3 0.540 4.500 3.960 0.000 0.000 0.125 128 G C -0.760 174.151 174.900 0.018 0.000 1.193 128 G CA 1.163 46.278 45.100 0.026 0.000 1.432 128 G HN 1.136 nan 8.290 nan 0.000 0.687 129 T N 0.566 115.073 114.554 -0.079 0.000 2.909 129 T HA 0.611 4.961 4.350 0.000 0.000 0.299 129 T C -1.469 173.242 174.700 0.019 0.000 1.073 129 T CA -0.429 61.672 62.100 0.001 0.000 0.999 129 T CB 2.599 71.467 68.868 0.001 0.000 1.098 129 T HN 0.489 nan 8.240 nan 0.000 0.477 130 E N 1.947 122.205 120.200 0.097 0.000 2.158 130 E HA 0.513 4.863 4.350 0.000 0.000 0.271 130 E C -1.402 175.264 176.600 0.110 0.000 0.911 130 E CA -0.821 55.654 56.400 0.125 0.000 0.767 130 E CB 1.025 30.806 29.700 0.136 0.000 1.120 130 E HN 0.336 nan 8.360 nan 0.000 0.405 131 L N 4.527 125.823 121.223 0.123 0.000 2.262 131 L HA 0.587 4.928 4.340 0.000 0.000 0.288 131 L C -0.716 176.219 176.870 0.108 0.000 1.035 131 L CA -0.034 54.865 54.840 0.098 0.000 0.820 131 L CB 0.732 42.829 42.059 0.063 0.000 1.204 131 L HN 0.634 nan 8.230 nan 0.000 0.424 135 V N 3.213 123.198 119.914 0.120 0.000 2.378 135 V HA 0.418 4.539 4.120 0.000 0.000 0.288 135 V C -0.932 175.148 176.094 -0.024 0.000 1.016 135 V CA -0.612 61.695 62.300 0.012 0.000 0.840 135 V CB 1.634 33.487 31.823 0.051 0.000 0.994 135 V HN 0.838 nan 8.190 nan 0.000 0.431 136 D N 3.940 124.281 120.400 -0.098 0.000 2.232 136 D HA 0.412 5.052 4.640 0.000 0.000 0.242 136 D C -0.543 175.677 176.300 -0.133 0.000 1.093 136 D CA 0.117 54.106 54.000 -0.019 0.000 0.845 136 D CB 1.614 42.413 40.800 -0.003 0.000 1.124 136 D HN 0.409 nan 8.370 nan 0.000 0.467 137 Y N 0.194 120.508 120.300 0.024 0.000 2.480 137 Y HA 0.391 4.942 4.550 0.000 0.000 0.323 137 Y C 1.486 177.397 175.900 0.019 0.000 1.267 137 Y CA -0.944 57.172 58.100 0.026 0.000 1.336 137 Y CB 1.039 39.514 38.460 0.025 0.000 1.361 137 Y HN 0.416 nan 8.280 nan 0.000 0.518 138 A N 0.101 123.023 122.820 0.170 0.000 1.854 138 A HA 0.021 4.341 4.320 0.000 0.000 0.214 138 A C 0.975 178.614 177.584 0.092 0.000 1.192 138 A CA 1.749 53.845 52.037 0.098 0.000 0.611 138 A CB -0.865 18.182 19.000 0.079 0.000 0.832 138 A HN 0.705 nan 8.150 nan 0.000 0.442 139 T N -5.415 109.200 114.554 0.101 0.000 2.926 139 T HA 0.561 4.911 4.350 0.000 0.000 0.289 139 T C -2.547 172.181 174.700 0.045 0.000 1.054 139 T CA -1.702 60.434 62.100 0.061 0.000 1.015 139 T CB 1.709 70.602 68.868 0.042 0.000 1.167 139 T HN -0.092 nan 8.240 nan 0.000 0.526 140 P HA -0.044 nan 4.420 nan 0.000 0.222 140 P C 1.349 178.626 177.300 -0.038 0.000 1.147 140 P CA 0.719 63.812 63.100 -0.011 0.000 0.790 140 P CB 0.161 31.856 31.700 -0.009 0.000 0.780 141 E N -0.459 119.728 120.200 -0.021 0.000 2.190 141 E HA 0.029 4.380 4.350 0.000 0.000 0.191 141 E C 1.943 178.519 176.600 -0.039 0.000 0.978 141 E CA 0.896 57.277 56.400 -0.032 0.000 0.839 141 E CB -1.237 28.455 29.700 -0.013 0.000 0.787 141 E HN 0.102 nan 8.360 nan 0.000 0.473 142 A N 2.005 124.825 122.820 0.000 0.000 2.024 142 A HA -0.140 4.180 4.320 0.000 0.000 0.220 142 A C 2.277 179.802 177.584 -0.098 0.000 1.164 142 A CA 1.275 53.337 52.037 0.042 0.000 0.643 142 A CB -0.443 18.651 19.000 0.158 0.000 0.806 142 A HN -0.026 nan 8.150 nan 0.000 0.451 143 R N -0.165 120.188 120.500 -0.245 0.000 2.119 143 R HA -0.062 4.278 4.340 0.000 0.000 0.222 143 R C 0.857 176.951 176.300 -0.345 0.000 1.088 143 R CA 1.309 57.054 56.100 -0.592 0.000 0.984 143 R CB -0.470 29.585 30.300 -0.408 0.000 0.884 143 R HN 0.478 nan 8.270 nan 0.000 0.447 144 D N 0.016 120.306 120.400 -0.183 0.000 2.269 144 D HA -0.026 4.614 4.640 0.000 0.000 0.208 144 D C 1.261 177.502 176.300 -0.099 0.000 0.963 144 D CA 0.930 54.858 54.000 -0.120 0.000 0.864 144 D CB 0.112 40.867 40.800 -0.075 0.000 0.936 144 D HN 0.177 nan 8.370 nan 0.000 0.505 145 A N 0.163 122.927 122.820 -0.093 0.000 2.238 145 A HA 0.154 4.474 4.320 0.000 0.000 0.208 145 A C 0.864 178.405 177.584 -0.072 0.000 1.177 145 A CA 0.072 52.072 52.037 -0.062 0.000 0.804 145 A CB 0.342 19.322 19.000 -0.034 0.000 0.823 145 A HN 0.016 nan 8.150 nan 0.000 0.482 146 V N 0.289 120.134 119.914 -0.116 0.000 2.483 146 V HA 0.603 4.723 4.120 0.000 0.000 0.295 146 V C 0.239 176.278 176.094 -0.091 0.000 1.035 146 V CA -0.413 61.826 62.300 -0.102 0.000 0.896 146 V CB 1.425 33.163 31.823 -0.142 0.000 0.986 146 V HN 0.373 nan 8.190 nan 0.000 0.447 147 A N 3.483 126.271 122.820 -0.055 0.000 2.253 147 A HA 0.690 5.011 4.320 0.000 0.000 0.316 147 A C 1.063 178.646 177.584 -0.002 0.000 1.327 147 A CA 0.080 52.095 52.037 -0.037 0.000 0.917 147 A CB 0.984 19.962 19.000 -0.036 0.000 1.162 147 A HN 1.293 nan 8.150 nan 0.000 0.535 148 A N 2.406 125.236 122.820 0.016 0.000 2.259 148 A HA 0.050 4.371 4.320 0.000 0.000 0.212 148 A C 2.061 179.692 177.584 0.079 0.000 1.178 148 A CA 1.665 53.756 52.037 0.089 0.000 0.734 148 A CB -0.446 18.595 19.000 0.067 0.000 0.774 148 A HN 0.729 nan 8.150 nan 0.000 0.481 149 S N -0.101 115.615 115.700 0.026 0.000 2.380 149 S HA 0.180 4.651 4.470 0.000 0.000 0.213 149 S C 1.421 176.018 174.600 -0.006 0.000 1.037 149 S CA 0.978 59.183 58.200 0.008 0.000 1.034 149 S CB -0.362 62.832 63.200 -0.011 0.000 1.022 149 S HN 0.845 nan 8.310 nan 0.000 0.418 153 T N 0.653 115.165 114.554 -0.070 0.000 3.067 153 T HA 0.165 4.516 4.350 0.000 0.000 0.257 153 T C 0.822 175.447 174.700 -0.125 0.000 1.105 153 T CA 0.911 62.968 62.100 -0.072 0.000 1.104 153 T CB 0.071 68.908 68.868 -0.052 0.000 0.925 153 T HN 0.576 nan 8.240 nan 0.000 0.498 157 E N 0.754 120.830 120.200 -0.207 0.000 2.097 157 E HA -0.207 4.143 4.350 0.000 0.000 0.196 157 E C 1.727 178.001 176.600 -0.544 0.000 1.000 157 E CA 1.776 57.992 56.400 -0.305 0.000 0.804 157 E CB -0.128 29.413 29.700 -0.265 0.000 0.740 157 E HN 0.303 nan 8.360 nan 0.000 0.454 158 A N -0.088 122.455 122.820 -0.462 0.000 1.930 158 A HA -0.143 4.177 4.320 0.000 0.000 0.217 158 A C 1.802 179.380 177.584 -0.011 0.000 1.175 158 A CA 1.112 52.934 52.037 -0.359 0.000 0.627 158 A CB -0.696 18.171 19.000 -0.222 0.000 0.815 158 A HN 0.388 nan 8.150 nan 0.000 0.443 159 Y N -0.252 120.091 120.300 0.072 0.000 2.352 159 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 159 Y C 2.456 178.386 175.900 0.049 0.000 1.136 159 Y CA 1.033 59.208 58.100 0.125 0.000 1.227 159 Y CB -0.587 37.931 38.460 0.096 0.000 0.991 159 Y HN 0.312 nan 8.280 nan 0.000 0.545 160 R N -0.559 119.981 120.500 0.066 0.000 2.073 160 R HA -0.161 4.179 4.340 0.000 0.000 0.234 160 R C 1.995 178.370 176.300 0.125 0.000 1.134 160 R CA 1.854 57.973 56.100 0.032 0.000 0.952 160 R CB -0.385 29.882 30.300 -0.056 0.000 0.850 160 R HN 0.505 nan 8.270 nan 0.000 0.433 161 H N -0.456 118.683 119.070 0.115 0.000 2.319 161 H HA -0.184 4.372 4.556 0.000 0.000 0.297 161 H C 1.991 177.442 175.328 0.206 0.000 1.097 161 H CA 1.214 57.352 56.048 0.151 0.000 1.285 161 H CB -0.020 29.811 29.762 0.114 0.000 1.368 161 H HN 0.125 nan 8.280 nan 0.000 0.495 162 L N 1.287 122.709 121.223 0.332 0.000 2.079 162 L HA -0.182 4.158 4.340 0.000 0.000 0.210 162 L C 1.537 178.472 176.870 0.108 0.000 1.081 162 L CA 1.622 56.494 54.840 0.054 0.000 0.752 162 L CB -0.563 41.297 42.059 -0.333 0.000 0.896 162 L HN 0.209 nan 8.230 nan 0.000 0.433 163 D N -0.650 119.863 120.400 0.189 0.000 2.084 163 D HA -0.098 4.542 4.640 0.000 0.000 0.194 163 D C 1.275 177.638 176.300 0.105 0.000 0.990 163 D CA 0.984 55.068 54.000 0.139 0.000 0.826 163 D CB -0.260 40.588 40.800 0.079 0.000 0.971 163 D HN 0.157 nan 8.370 nan 0.000 0.453 167 A N 0.812 123.656 122.820 0.039 0.000 1.908 167 A HA -0.105 4.215 4.320 0.000 0.000 0.218 167 A C 2.184 179.789 177.584 0.036 0.000 1.181 167 A CA 2.382 54.441 52.037 0.037 0.000 0.627 167 A CB -0.646 18.380 19.000 0.043 0.000 0.818 167 A HN 0.456 nan 8.150 nan 0.000 0.445 168 A N -0.869 121.977 122.820 0.043 0.000 2.121 168 A HA 0.179 4.499 4.320 0.000 0.000 0.218 168 A C 1.256 178.860 177.584 0.033 0.000 1.154 168 A CA 0.636 52.698 52.037 0.041 0.000 0.679 168 A CB -0.453 18.578 19.000 0.051 0.000 0.795 168 A HN 0.434 nan 8.150 nan 0.000 0.458 169 L N 1.199 122.440 121.223 0.030 0.000 2.648 169 L HA 0.179 4.520 4.340 0.000 0.000 0.238 169 L C -0.366 176.515 176.870 0.018 0.000 1.316 169 L CA -0.455 54.399 54.840 0.023 0.000 1.241 169 L CB -0.643 41.428 42.059 0.019 0.000 1.499 169 L HN 0.298 nan 8.230 nan 0.000 0.411 170 E N 0.000 120.212 120.200 0.019 0.000 2.725 170 E HA 0.000 4.350 4.350 0.000 0.000 0.291 170 E CA 0.000 56.410 56.400 0.017 0.000 0.976 170 E CB 0.000 29.708 29.700 0.014 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440