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 2qzq_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSLLPRLPSE PGXTLLTLTI EKIGLKDAGQ CIDPYITVSV KDLNGIDLNP DATA SEQUENCE VQDTPVATRK EDTYIHFSVD VEIQRHLEKL PKGAAIFFEF KHYKPKKRFT DATA SEQUENCE STKCFAFXEX DEIKPGPIVI ELYKKPTDFK RKKLNLLTKK PLYLHLNQTL DATA SEQUENCE HK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 19 G C 0.000 174.889 174.900 -0.019 0.000 0.946 19 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 20 S N -0.100 115.604 115.700 0.007 0.000 2.825 20 S HA 0.390 4.860 4.470 -0.001 0.000 0.242 20 S C 0.080 174.697 174.600 0.029 0.000 0.980 20 S CA -0.444 57.764 58.200 0.012 0.000 1.107 20 S CB -0.335 62.868 63.200 0.006 0.000 1.172 20 S HN 0.574 nan 8.310 nan 0.000 0.483 21 L N 1.964 123.212 121.223 0.040 0.000 2.367 21 L HA 0.454 4.794 4.340 -0.001 0.000 0.275 21 L C -0.088 176.803 176.870 0.035 0.000 1.129 21 L CA -0.347 54.523 54.840 0.050 0.000 0.839 21 L CB 0.811 42.911 42.059 0.068 0.000 1.133 21 L HN 0.332 nan 8.230 nan 0.000 0.453 22 L N 4.494 125.735 121.223 0.030 0.000 2.352 22 L HA 0.503 4.843 4.340 -0.001 0.000 0.269 22 L C -2.004 174.877 176.870 0.018 0.000 1.034 22 L CA -1.947 52.904 54.840 0.019 0.000 0.806 22 L CB 1.401 43.468 42.059 0.012 0.000 1.244 22 L HN 0.395 nan 8.230 nan 0.000 0.447 23 P HA 0.090 nan 4.420 nan 0.000 0.272 23 P C -0.785 176.515 177.300 0.000 0.000 1.230 23 P CA -0.584 62.521 63.100 0.007 0.000 0.788 23 P CB 0.441 32.144 31.700 0.004 0.000 0.949 24 R N 1.790 122.286 120.500 -0.007 0.000 2.537 24 R HA 0.029 4.368 4.340 -0.001 0.000 0.281 24 R C 0.091 176.375 176.300 -0.027 0.000 0.988 24 R CA -0.038 56.049 56.100 -0.022 0.000 1.077 24 R CB -0.391 29.881 30.300 -0.046 0.000 0.932 24 R HN 0.419 nan 8.270 nan 0.000 0.409 25 L N 6.657 127.851 121.223 -0.049 0.000 2.483 25 L HA 0.132 4.472 4.340 -0.001 0.000 0.275 25 L C -1.493 175.380 176.870 0.006 0.000 1.220 25 L CA -1.546 53.271 54.840 -0.039 0.000 0.833 25 L CB 0.119 42.103 42.059 -0.125 0.000 1.102 25 L HN 0.620 nan 8.230 nan 0.000 0.490 26 P HA 0.030 nan 4.420 nan 0.000 0.268 26 P C -0.645 176.759 177.300 0.172 0.000 1.205 26 P CA -0.405 62.743 63.100 0.080 0.000 0.771 26 P CB 0.649 32.393 31.700 0.073 0.000 0.858 27 S N 1.564 117.345 115.700 0.135 0.000 2.572 27 S HA 0.180 4.650 4.470 -0.001 0.000 0.279 27 S C -0.068 174.607 174.600 0.125 0.000 1.341 27 S CA -0.420 57.894 58.200 0.189 0.000 1.043 27 S CB 0.463 63.723 63.200 0.101 0.000 0.887 27 S HN 0.444 nan 8.310 nan 0.000 0.516 28 E N 1.972 122.205 120.200 0.054 0.000 2.210 28 E HA 0.395 4.745 4.350 -0.001 0.000 0.266 28 E C -2.683 173.877 176.600 -0.067 0.000 0.883 28 E CA -2.423 53.905 56.400 -0.119 0.000 0.761 28 E CB 1.379 30.825 29.700 -0.422 0.000 1.156 28 E HN 0.472 nan 8.360 nan 0.000 0.412 29 P HA 0.052 nan 4.420 nan 0.000 0.262 29 P C 0.122 177.407 177.300 -0.026 0.000 1.182 29 P CA 0.718 63.806 63.100 -0.020 0.000 0.761 29 P CB 0.451 32.141 31.700 -0.017 0.000 0.795 33 L N 2.526 123.826 121.223 0.129 0.000 2.346 33 L HA 0.774 5.113 4.340 -0.001 0.000 0.274 33 L C -0.948 175.977 176.870 0.093 0.000 1.007 33 L CA -1.157 53.722 54.840 0.065 0.000 0.818 33 L CB 1.794 43.879 42.059 0.043 0.000 1.284 33 L HN 0.492 nan 8.230 nan 0.000 0.424 34 L N 2.009 123.265 121.223 0.056 0.000 2.322 34 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 34 L C -0.397 176.522 176.870 0.082 0.000 1.014 34 L CA 0.308 55.170 54.840 0.037 0.000 0.815 34 L CB 1.868 43.945 42.059 0.030 0.000 1.247 34 L HN 0.485 nan 8.230 nan 0.000 0.421 35 T N 6.374 120.971 114.554 0.072 0.000 2.771 35 T HA 0.557 4.907 4.350 -0.001 0.000 0.281 35 T C -0.303 174.445 174.700 0.079 0.000 0.982 35 T CA -0.244 61.925 62.100 0.115 0.000 0.978 35 T CB 0.720 69.712 68.868 0.207 0.000 0.930 35 T HN 0.437 nan 8.240 nan 0.000 0.447 36 L N 3.409 124.698 121.223 0.111 0.000 2.280 36 L HA 0.385 4.725 4.340 -0.001 0.000 0.287 36 L C 0.392 177.329 176.870 0.110 0.000 1.023 36 L CA -0.768 54.142 54.840 0.117 0.000 0.819 36 L CB 1.223 43.405 42.059 0.206 0.000 1.212 36 L HN 0.588 nan 8.230 nan 0.000 0.420 37 T N 4.525 119.126 114.554 0.078 0.000 2.749 37 T HA 0.420 4.770 4.350 -0.001 0.000 0.295 37 T C 0.285 175.023 174.700 0.064 0.000 0.936 37 T CA -0.120 62.029 62.100 0.082 0.000 1.060 37 T CB 0.422 69.333 68.868 0.072 0.000 0.904 37 T HN 0.279 nan 8.240 nan 0.000 0.500 38 I N 3.967 124.585 120.570 0.081 0.000 2.291 38 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 38 I C 1.359 177.554 176.117 0.130 0.000 1.064 38 I CA -0.241 61.081 61.300 0.036 0.000 1.269 38 I CB 0.893 38.858 38.000 -0.058 0.000 1.418 38 I HN 0.755 nan 8.210 nan 0.000 0.485 39 E N 6.123 126.394 120.200 0.119 0.000 2.024 39 E HA 0.002 4.352 4.350 -0.001 0.000 0.190 39 E C 0.226 176.959 176.600 0.220 0.000 0.974 39 E CA 0.747 57.242 56.400 0.157 0.000 0.810 39 E CB 0.309 30.074 29.700 0.108 0.000 0.775 39 E HN 0.601 nan 8.360 nan 0.000 0.453 40 K N -0.232 120.279 120.400 0.185 0.000 2.607 40 K HA 0.486 4.805 4.320 -0.001 0.000 0.287 40 K C -1.625 175.121 176.600 0.243 0.000 0.996 40 K CA -0.703 55.695 56.287 0.185 0.000 0.876 40 K CB 1.532 33.954 32.500 -0.131 0.000 1.496 40 K HN 0.056 nan 8.250 nan 0.000 0.415 41 I N 1.014 121.743 120.570 0.265 0.000 2.466 41 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 41 I C -0.514 175.604 176.117 0.001 0.000 1.026 41 I CA -0.579 60.813 61.300 0.153 0.000 1.078 41 I CB 1.924 39.962 38.000 0.064 0.000 1.249 41 I HN 0.874 nan 8.210 nan 0.000 0.429 42 G N 7.967 116.688 108.800 -0.131 0.000 2.353 42 G HA2 0.605 4.564 3.960 -0.001 0.000 0.284 42 G HA3 0.605 4.564 3.960 -0.001 0.000 0.284 42 G C -1.133 173.452 174.900 -0.524 0.000 1.172 42 G CA -0.353 44.318 45.100 -0.715 0.000 0.854 42 G HN 0.541 nan 8.290 nan 0.000 0.485 43 L N 1.645 122.538 121.223 -0.549 0.000 2.482 43 L HA 0.340 4.679 4.340 -0.001 0.000 0.263 43 L C 0.910 177.573 176.870 -0.345 0.000 0.957 43 L CA -0.934 53.649 54.840 -0.428 0.000 0.836 43 L CB 2.592 44.368 42.059 -0.472 0.000 1.324 43 L HN 0.522 nan 8.230 nan 0.000 0.406 44 K N 0.504 120.741 120.400 -0.273 0.000 2.152 44 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 44 K C 0.422 176.926 176.600 -0.159 0.000 1.048 44 K CA 1.678 57.845 56.287 -0.201 0.000 0.933 44 K CB 0.001 32.406 32.500 -0.159 0.000 0.721 44 K HN 0.674 nan 8.250 nan 0.000 0.447 45 D N -1.241 119.061 120.400 -0.163 0.000 2.670 45 D HA 0.180 4.819 4.640 -0.001 0.000 0.255 45 D C 0.915 177.146 176.300 -0.116 0.000 1.286 45 D CA -0.044 53.889 54.000 -0.112 0.000 0.830 45 D CB 0.201 40.949 40.800 -0.086 0.000 1.065 45 D HN -0.000 nan 8.370 nan 0.000 0.486 46 A N 1.096 123.822 122.820 -0.157 0.000 1.884 46 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 46 A C 2.267 179.839 177.584 -0.020 0.000 1.197 46 A CA 2.041 54.000 52.037 -0.130 0.000 0.637 46 A CB -1.391 17.510 19.000 -0.164 0.000 0.827 46 A HN 0.403 nan 8.150 nan 0.000 0.450 47 G N -1.356 107.437 108.800 -0.010 0.000 2.498 47 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.219 47 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.219 47 G C 1.476 176.400 174.900 0.040 0.000 1.119 47 G CA 0.856 45.972 45.100 0.027 0.000 0.766 47 G HN 0.698 nan 8.290 nan 0.000 0.552 48 Q N -0.709 119.109 119.800 0.029 0.000 2.331 48 Q HA 0.041 4.380 4.340 -0.001 0.000 0.203 48 Q C 0.636 176.693 176.000 0.096 0.000 0.944 48 Q CA 0.034 55.867 55.803 0.050 0.000 0.892 48 Q CB 0.196 28.951 28.738 0.030 0.000 0.983 48 Q HN 0.393 nan 8.270 nan 0.000 0.482 49 C N 2.429 121.792 119.300 0.106 0.000 2.566 49 C HA 0.208 4.667 4.460 -0.001 0.000 0.393 49 C C 0.421 175.547 174.990 0.228 0.000 1.309 49 C CA -0.889 58.242 59.018 0.188 0.000 1.801 49 C CB -0.698 27.163 27.740 0.201 0.000 2.493 49 C HN 0.282 nan 8.230 nan 0.000 0.575 50 I N 3.889 124.631 120.570 0.287 0.000 2.342 50 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 50 I C 0.441 176.711 176.117 0.254 0.000 1.010 50 I CA 0.214 61.662 61.300 0.246 0.000 1.308 50 I CB 0.368 38.541 38.000 0.288 0.000 1.400 50 I HN 0.687 nan 8.210 nan 0.000 0.488 51 D N 4.783 125.286 120.400 0.171 0.000 2.697 51 D HA -0.124 4.516 4.640 -0.001 0.000 0.238 51 D C -2.221 174.204 176.300 0.209 0.000 1.152 51 D CA 0.297 54.389 54.000 0.154 0.000 0.666 51 D CB -0.911 39.966 40.800 0.129 0.000 1.037 51 D HN 0.349 nan 8.370 nan 0.000 0.423 52 P HA 0.264 nan 4.420 nan 0.000 0.275 52 P C -0.404 176.992 177.300 0.160 0.000 1.227 52 P CA -0.079 63.028 63.100 0.012 0.000 0.781 52 P CB 0.613 32.380 31.700 0.111 0.000 0.906 53 Y N 0.269 120.530 120.300 -0.065 0.000 2.705 53 Y HA 0.743 5.293 4.550 -0.000 0.000 0.332 53 Y C -1.501 174.469 175.900 0.117 0.000 1.221 53 Y CA -1.503 56.731 58.100 0.223 0.000 1.059 53 Y CB 0.823 39.380 38.460 0.162 0.000 1.298 53 Y HN 0.144 nan 8.280 nan 0.000 0.459 54 I N 1.455 122.206 120.570 0.303 0.000 2.545 54 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 54 I C -0.936 175.329 176.117 0.247 0.000 1.040 54 I CA -0.863 60.505 61.300 0.112 0.000 1.068 54 I CB 2.574 40.557 38.000 -0.028 0.000 1.251 54 I HN 0.709 nan 8.210 nan 0.000 0.424 55 T N 5.322 119.992 114.554 0.193 0.000 2.749 55 T HA 0.438 4.788 4.350 -0.001 0.000 0.287 55 T C -0.295 174.498 174.700 0.155 0.000 0.970 55 T CA -0.399 61.824 62.100 0.205 0.000 0.980 55 T CB 1.315 70.302 68.868 0.197 0.000 0.924 55 T HN 0.172 nan 8.240 nan 0.000 0.456 56 V N 4.309 124.280 119.914 0.094 0.000 2.384 56 V HA 0.666 4.785 4.120 -0.001 0.000 0.287 56 V C 0.169 176.244 176.094 -0.031 0.000 1.020 56 V CA -0.724 61.556 62.300 -0.033 0.000 0.850 56 V CB 1.269 33.070 31.823 -0.038 0.000 0.987 56 V HN 1.048 nan 8.190 nan 0.000 0.436 57 S N 3.862 119.538 115.700 -0.040 0.000 2.599 57 S HA 0.857 5.326 4.470 -0.001 0.000 0.287 57 S C -1.032 173.568 174.600 -0.001 0.000 1.105 57 S CA -0.834 57.343 58.200 -0.038 0.000 0.899 57 S CB 2.198 65.336 63.200 -0.103 0.000 1.100 57 S HN 0.360 nan 8.310 nan 0.000 0.482 58 V N 2.278 122.183 119.914 -0.015 0.000 2.407 58 V HA 0.569 4.689 4.120 -0.001 0.000 0.291 58 V C -0.676 175.425 176.094 0.012 0.000 1.018 58 V CA -0.644 61.676 62.300 0.032 0.000 0.842 58 V CB 1.354 33.183 31.823 0.009 0.000 0.996 58 V HN 0.795 nan 8.190 nan 0.000 0.426 59 K N 3.037 123.493 120.400 0.093 0.000 2.259 59 K HA 0.478 4.798 4.320 -0.001 0.000 0.252 59 K C -0.448 176.189 176.600 0.061 0.000 0.936 59 K CA -0.683 55.614 56.287 0.016 0.000 0.810 59 K CB 2.454 34.949 32.500 -0.009 0.000 1.143 59 K HN 0.874 nan 8.250 nan 0.000 0.427 60 D N 0.690 121.095 120.400 0.008 0.000 2.414 60 D HA 0.006 4.645 4.640 -0.001 0.000 0.259 60 D C 1.385 177.708 176.300 0.039 0.000 1.269 60 D CA -0.400 53.613 54.000 0.023 0.000 1.028 60 D CB 0.478 41.278 40.800 -0.000 0.000 1.093 60 D HN 0.336 nan 8.370 nan 0.000 0.545 61 L N -0.585 120.657 121.223 0.032 0.000 2.137 61 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 61 L C 1.360 178.241 176.870 0.018 0.000 1.085 61 L CA 1.670 56.528 54.840 0.031 0.000 0.760 61 L CB -0.594 41.478 42.059 0.021 0.000 0.893 61 L HN 0.445 nan 8.230 nan 0.000 0.434 62 N N -0.908 117.792 118.700 0.001 0.000 2.322 62 N HA 0.117 4.856 4.740 -0.001 0.000 0.194 62 N C 0.895 176.388 175.510 -0.028 0.000 1.126 62 N CA 0.533 53.575 53.050 -0.013 0.000 0.845 62 N CB 0.679 39.155 38.487 -0.019 0.000 0.976 62 N HN 0.350 nan 8.380 nan 0.000 0.475 63 G N 0.737 109.521 108.800 -0.028 0.000 2.137 63 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.237 63 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.237 63 G C -0.228 174.563 174.900 -0.181 0.000 1.002 63 G CA -0.318 44.738 45.100 -0.074 0.000 0.702 63 G HN 0.162 nan 8.290 nan 0.000 0.515 64 I N 1.274 121.762 120.570 -0.136 0.000 2.353 64 I HA 0.297 4.467 4.170 -0.001 0.000 0.293 64 I C 0.278 176.296 176.117 -0.164 0.000 0.992 64 I CA -1.551 59.656 61.300 -0.154 0.000 1.268 64 I CB 1.013 38.957 38.000 -0.093 0.000 1.387 64 I HN -0.001 nan 8.210 nan 0.000 0.478 65 D N 6.206 126.481 120.400 -0.208 0.000 2.472 65 D HA 0.009 4.649 4.640 -0.001 0.000 0.248 65 D C 1.064 177.305 176.300 -0.098 0.000 1.174 65 D CA 0.408 54.304 54.000 -0.173 0.000 0.883 65 D CB 1.531 42.221 40.800 -0.183 0.000 1.149 65 D HN 0.414 nan 8.370 nan 0.000 0.488 66 L N 2.424 123.605 121.223 -0.069 0.000 2.513 66 L HA 0.047 4.386 4.340 -0.001 0.000 0.222 66 L C 0.413 177.264 176.870 -0.031 0.000 1.096 66 L CA 0.392 55.210 54.840 -0.037 0.000 0.857 66 L CB 0.100 42.150 42.059 -0.015 0.000 1.026 66 L HN 0.211 nan 8.230 nan 0.000 0.469 67 N N -1.400 117.275 118.700 -0.042 0.000 2.455 67 N HA 0.389 5.129 4.740 -0.001 0.000 0.278 67 N C -2.692 172.791 175.510 -0.045 0.000 1.291 67 N CA -1.518 51.512 53.050 -0.033 0.000 0.780 67 N CB 1.066 39.538 38.487 -0.025 0.000 1.520 67 N HN -0.300 nan 8.380 nan 0.000 0.486 68 P HA 0.098 nan 4.420 nan 0.000 0.268 68 P C -0.374 176.907 177.300 -0.031 0.000 1.205 68 P CA -0.141 62.940 63.100 -0.032 0.000 0.771 68 P CB 0.505 32.194 31.700 -0.018 0.000 0.858 69 V N 4.110 124.001 119.914 -0.037 0.000 2.715 69 V HA 0.077 4.196 4.120 -0.001 0.000 0.299 69 V C 0.734 176.832 176.094 0.007 0.000 1.054 69 V CA 0.206 62.490 62.300 -0.026 0.000 1.077 69 V CB 0.075 31.875 31.823 -0.038 0.000 0.972 69 V HN 0.532 nan 8.190 nan 0.000 0.484 70 Q N 2.373 122.191 119.800 0.030 0.000 2.337 70 Q HA 0.444 4.783 4.340 -0.001 0.000 0.270 70 Q C -1.630 174.429 176.000 0.098 0.000 1.043 70 Q CA -0.818 55.016 55.803 0.052 0.000 0.794 70 Q CB 2.389 31.156 28.738 0.049 0.000 1.281 70 Q HN 0.641 nan 8.270 nan 0.000 0.446 71 D N 2.197 122.660 120.400 0.104 0.000 2.193 71 D HA 0.159 4.798 4.640 -0.001 0.000 0.244 71 D C -0.003 176.390 176.300 0.155 0.000 1.064 71 D CA -0.178 53.922 54.000 0.167 0.000 0.845 71 D CB 1.528 42.376 40.800 0.080 0.000 1.148 71 D HN 0.526 nan 8.370 nan 0.000 0.464 72 T N -0.154 114.550 114.554 0.249 0.000 2.856 72 T HA 0.312 4.661 4.350 -0.001 0.000 0.306 72 T C -2.318 172.497 174.700 0.192 0.000 1.062 72 T CA -1.269 60.984 62.100 0.255 0.000 1.083 72 T CB 0.564 69.667 68.868 0.392 0.000 0.984 72 T HN 0.009 nan 8.240 nan 0.000 0.542 73 P HA 0.183 nan 4.420 nan 0.000 0.271 73 P C -0.248 177.140 177.300 0.147 0.000 1.233 73 P CA -0.645 62.506 63.100 0.084 0.000 0.789 73 P CB 0.202 31.948 31.700 0.077 0.000 0.951 74 V N 0.961 120.914 119.914 0.065 0.000 2.599 74 V HA 0.181 4.301 4.120 -0.001 0.000 0.300 74 V C 0.790 176.887 176.094 0.004 0.000 1.034 74 V CA 0.303 62.656 62.300 0.088 0.000 1.115 74 V CB -0.101 31.749 31.823 0.046 0.000 0.934 74 V HN 0.645 nan 8.190 nan 0.000 0.485 75 A N 3.888 126.636 122.820 -0.120 0.000 2.331 75 A HA 0.584 4.903 4.320 -0.001 0.000 0.283 75 A C 0.965 178.459 177.584 -0.150 0.000 1.142 75 A CA 0.214 52.060 52.037 -0.319 0.000 0.812 75 A CB 0.709 19.106 19.000 -1.005 0.000 1.074 75 A HN 1.029 nan 8.150 nan 0.000 0.497 76 T N -0.591 113.906 114.554 -0.096 0.000 2.971 76 T HA 0.168 4.518 4.350 -0.001 0.000 0.252 76 T C 0.613 175.305 174.700 -0.013 0.000 1.022 76 T CA -0.036 62.044 62.100 -0.034 0.000 0.980 76 T CB -0.050 68.808 68.868 -0.016 0.000 1.044 76 T HN 0.577 nan 8.240 nan 0.000 0.501 77 R N 2.275 122.767 120.500 -0.014 0.000 2.419 77 R HA 0.401 4.741 4.340 -0.001 0.000 0.305 77 R C -0.457 175.909 176.300 0.110 0.000 1.242 77 R CA -0.047 56.079 56.100 0.043 0.000 1.105 77 R CB 0.283 30.614 30.300 0.052 0.000 1.116 77 R HN 0.319 nan 8.270 nan 0.000 0.523 78 K N 2.391 122.845 120.400 0.091 0.000 2.207 78 K HA 0.325 4.644 4.320 -0.001 0.000 0.255 78 K C -0.217 176.456 176.600 0.122 0.000 0.941 78 K CA -0.670 55.680 56.287 0.105 0.000 0.825 78 K CB 2.386 34.928 32.500 0.070 0.000 1.119 78 K HN 0.404 nan 8.250 nan 0.000 0.430 79 E N 0.745 121.031 120.200 0.144 0.000 2.404 79 E HA 0.110 4.459 4.350 -0.001 0.000 0.264 79 E C -0.195 176.454 176.600 0.082 0.000 0.946 79 E CA -0.805 55.675 56.400 0.133 0.000 0.806 79 E CB 1.120 30.953 29.700 0.222 0.000 1.334 79 E HN 0.398 nan 8.360 nan 0.000 0.429 80 D N 0.346 120.784 120.400 0.064 0.000 2.104 80 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 80 D C 1.615 177.898 176.300 -0.028 0.000 0.994 80 D CA 2.226 56.238 54.000 0.020 0.000 0.830 80 D CB -0.194 40.618 40.800 0.019 0.000 0.959 80 D HN 0.542 nan 8.370 nan 0.000 0.452 81 T N -3.860 110.676 114.554 -0.032 0.000 3.091 81 T HA 0.215 4.564 4.350 -0.001 0.000 0.277 81 T C -0.100 174.302 174.700 -0.498 0.000 0.996 81 T CA -0.507 61.458 62.100 -0.226 0.000 0.897 81 T CB -0.028 68.695 68.868 -0.242 0.000 1.109 81 T HN -0.051 nan 8.240 nan 0.000 0.534 82 Y N 0.082 120.338 120.300 -0.074 0.000 2.524 82 Y HA 0.679 5.228 4.550 -0.002 0.000 0.347 82 Y C -0.636 175.178 175.900 -0.143 0.000 1.005 82 Y CA -1.634 56.370 58.100 -0.160 0.000 1.025 82 Y CB 1.793 40.083 38.460 -0.284 0.000 1.275 82 Y HN 0.050 nan 8.280 nan 0.000 0.460 83 I N 3.025 123.601 120.570 0.009 0.000 2.389 83 I HA 0.300 4.469 4.170 -0.001 0.000 0.288 83 I C -0.931 175.163 176.117 -0.038 0.000 0.999 83 I CA -0.611 60.709 61.300 0.034 0.000 1.129 83 I CB 1.015 39.106 38.000 0.153 0.000 1.288 83 I HN 0.604 nan 8.210 nan 0.000 0.444 84 H N 5.534 124.652 119.070 0.080 0.000 2.527 84 H HA 0.313 4.868 4.556 -0.001 0.000 0.321 84 H C -0.220 175.102 175.328 -0.010 0.000 1.087 84 H CA -0.003 56.103 56.048 0.098 0.000 1.337 84 H CB 1.181 30.968 29.762 0.042 0.000 1.440 84 H HN 0.488 nan 8.280 nan 0.000 0.490 85 F N 0.124 120.181 119.950 0.180 0.000 2.480 85 F HA 0.052 4.579 4.527 -0.001 0.000 0.280 85 F C 0.907 176.786 175.800 0.132 0.000 1.002 85 F CA 0.103 58.196 58.000 0.156 0.000 1.325 85 F CB 0.222 39.316 39.000 0.156 0.000 1.134 85 F HN 0.410 nan 8.300 nan 0.000 0.646 86 S N 0.893 116.788 115.700 0.325 0.000 3.524 86 S HA -0.132 4.338 4.470 -0.001 0.000 0.377 86 S C -0.427 174.286 174.600 0.188 0.000 0.949 86 S CA 0.249 58.571 58.200 0.204 0.000 1.264 86 S CB -1.669 61.617 63.200 0.143 0.000 0.918 86 S HN 0.202 nan 8.310 nan 0.000 0.517 87 V N 1.060 121.103 119.914 0.215 0.000 2.841 87 V HA 0.514 4.634 4.120 -0.001 0.000 0.310 87 V C -1.097 175.087 176.094 0.151 0.000 1.090 87 V CA -0.970 61.440 62.300 0.184 0.000 0.930 87 V CB 2.179 34.143 31.823 0.236 0.000 1.014 87 V HN 0.361 nan 8.190 nan 0.000 0.425 88 D N 4.100 124.575 120.400 0.125 0.000 2.264 88 D HA 0.465 5.105 4.640 -0.001 0.000 0.250 88 D C -0.474 175.896 176.300 0.116 0.000 1.113 88 D CA 0.199 54.268 54.000 0.115 0.000 0.871 88 D CB 1.924 42.786 40.800 0.103 0.000 1.167 88 D HN 0.321 nan 8.370 nan 0.000 0.447 89 V N 3.142 123.130 119.914 0.123 0.000 2.417 89 V HA 0.172 4.291 4.120 -0.001 0.000 0.291 89 V C 0.131 176.286 176.094 0.102 0.000 1.024 89 V CA -0.830 61.540 62.300 0.117 0.000 0.861 89 V CB 1.735 33.644 31.823 0.143 0.000 0.985 89 V HN 0.326 nan 8.190 nan 0.000 0.436 90 E N 4.640 124.885 120.200 0.076 0.000 2.130 90 E HA 0.348 4.698 4.350 -0.001 0.000 0.284 90 E C -0.450 176.172 176.600 0.037 0.000 1.018 90 E CA -0.636 55.800 56.400 0.059 0.000 0.817 90 E CB 1.650 31.373 29.700 0.038 0.000 1.078 90 E HN 0.359 nan 8.360 nan 0.000 0.396 91 I N 3.199 123.790 120.570 0.036 0.000 2.517 91 I HA -0.062 4.108 4.170 -0.001 0.000 0.285 91 I C 1.186 177.290 176.117 -0.022 0.000 1.106 91 I CA 0.064 61.372 61.300 0.014 0.000 1.402 91 I CB 0.311 38.326 38.000 0.025 0.000 1.399 91 I HN 0.261 nan 8.210 nan 0.000 0.535 92 Q N 6.807 126.593 119.800 -0.022 0.000 2.414 92 Q HA 0.219 4.558 4.340 -0.001 0.000 0.286 92 Q C 0.073 176.049 176.000 -0.040 0.000 0.941 92 Q CA 0.098 55.880 55.803 -0.035 0.000 0.951 92 Q CB 0.114 28.842 28.738 -0.018 0.000 1.188 92 Q HN 0.490 nan 8.270 nan 0.000 0.418 93 R N -0.419 120.044 120.500 -0.062 0.000 2.579 93 R HA 0.187 4.527 4.340 -0.001 0.000 0.260 93 R C -1.305 174.952 176.300 -0.073 0.000 1.103 93 R CA -0.677 55.400 56.100 -0.037 0.000 0.942 93 R CB 1.033 31.345 30.300 0.020 0.000 1.251 93 R HN 0.292 nan 8.270 nan 0.000 0.450 94 H N 3.932 123.020 119.070 0.030 0.000 3.034 94 H HA -0.011 4.545 4.556 -0.001 0.000 0.324 94 H C 1.388 176.734 175.328 0.030 0.000 1.015 94 H CA 0.496 56.564 56.048 0.033 0.000 1.429 94 H CB 0.709 30.488 29.762 0.028 0.000 1.429 94 H HN 0.434 nan 8.280 nan 0.000 0.585 95 L N 2.144 123.438 121.223 0.118 0.000 2.043 95 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 95 L C 1.735 178.650 176.870 0.074 0.000 1.075 95 L CA 1.521 56.407 54.840 0.077 0.000 0.752 95 L CB -0.293 41.803 42.059 0.060 0.000 0.891 95 L HN 0.686 nan 8.230 nan 0.000 0.432 96 E N 0.054 120.304 120.200 0.084 0.000 2.409 96 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 96 E C 1.728 178.360 176.600 0.053 0.000 1.024 96 E CA 0.788 57.223 56.400 0.058 0.000 0.861 96 E CB -0.014 29.715 29.700 0.048 0.000 0.788 96 E HN 0.400 nan 8.360 nan 0.000 0.521 97 K N -0.203 120.239 120.400 0.070 0.000 2.367 97 K HA 0.178 4.498 4.320 -0.001 0.000 0.194 97 K C 0.004 176.632 176.600 0.048 0.000 1.027 97 K CA -0.115 56.206 56.287 0.058 0.000 1.075 97 K CB 0.443 32.988 32.500 0.076 0.000 0.845 97 K HN 0.071 nan 8.250 nan 0.000 0.529 98 L N 3.582 124.834 121.223 0.049 0.000 2.380 98 L HA 0.160 4.499 4.340 -0.001 0.000 0.273 98 L C -1.881 175.010 176.870 0.035 0.000 1.138 98 L CA -1.922 52.942 54.840 0.040 0.000 0.832 98 L CB 0.113 42.197 42.059 0.042 0.000 1.124 98 L HN -0.023 nan 8.230 nan 0.000 0.454 99 P HA 0.092 nan 4.420 nan 0.000 0.274 99 P C 0.340 177.660 177.300 0.032 0.000 1.231 99 P CA -0.501 62.615 63.100 0.027 0.000 0.790 99 P CB 1.046 32.759 31.700 0.022 0.000 0.951 100 K N 1.371 121.788 120.400 0.029 0.000 2.152 100 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 100 K C 1.921 178.545 176.600 0.039 0.000 1.048 100 K CA 1.740 58.047 56.287 0.032 0.000 0.933 100 K CB -1.231 31.285 32.500 0.027 0.000 0.721 100 K HN 0.840 nan 8.250 nan 0.000 0.447 101 G N -0.317 108.506 108.800 0.039 0.000 3.314 101 G HA2 0.376 4.336 3.960 -0.001 0.000 0.238 101 G HA3 0.376 4.336 3.960 -0.001 0.000 0.238 101 G C 0.382 175.318 174.900 0.060 0.000 1.184 101 G CA 0.261 45.389 45.100 0.047 0.000 0.806 101 G HN 0.557 nan 8.290 nan 0.000 0.536 102 A N -0.103 122.753 122.820 0.061 0.000 2.425 102 A HA 0.760 5.079 4.320 -0.001 0.000 0.242 102 A C 0.404 178.048 177.584 0.100 0.000 1.077 102 A CA 0.512 52.594 52.037 0.076 0.000 0.781 102 A CB 0.661 19.697 19.000 0.060 0.000 1.020 102 A HN 1.183 nan 8.150 nan 0.000 0.494 103 A N 0.993 123.894 122.820 0.135 0.000 2.515 103 A HA 0.672 4.991 4.320 -0.001 0.000 0.298 103 A C -0.686 176.978 177.584 0.134 0.000 1.059 103 A CA -0.536 51.577 52.037 0.127 0.000 0.698 103 A CB 0.886 19.942 19.000 0.092 0.000 1.289 103 A HN 0.733 nan 8.150 nan 0.000 0.404 104 I N 1.476 122.079 120.570 0.056 0.000 2.331 104 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 104 I C -1.001 175.006 176.117 -0.184 0.000 0.998 104 I CA -0.072 61.205 61.300 -0.037 0.000 1.267 104 I CB 0.830 38.788 38.000 -0.070 0.000 1.386 104 I HN 0.527 nan 8.210 nan 0.000 0.476 105 F N 5.498 125.344 119.950 -0.173 0.000 2.425 105 F HA 0.542 5.069 4.527 -0.000 0.000 0.331 105 F C -0.391 175.172 175.800 -0.396 0.000 1.085 105 F CA -0.391 57.606 58.000 -0.005 0.000 1.028 105 F CB 1.435 40.585 39.000 0.250 0.000 1.177 105 F HN 0.185 nan 8.300 nan 0.000 0.487 106 F N 1.160 121.373 119.950 0.438 0.000 2.553 106 F HA 0.374 4.901 4.527 -0.000 0.000 0.335 106 F C -0.481 175.535 175.800 0.360 0.000 1.148 106 F CA -0.800 57.376 58.000 0.295 0.000 0.963 106 F CB 1.323 40.422 39.000 0.165 0.000 1.217 106 F HN 0.344 nan 8.300 nan 0.000 0.441 107 E N 3.362 123.814 120.200 0.420 0.000 2.133 107 E HA 0.256 4.606 4.350 -0.001 0.000 0.274 107 E C -1.313 175.446 176.600 0.264 0.000 0.930 107 E CA -0.868 55.751 56.400 0.364 0.000 0.770 107 E CB 2.067 31.924 29.700 0.262 0.000 1.104 107 E HN 0.480 nan 8.360 nan 0.000 0.403 108 F N 3.842 123.877 119.950 0.142 0.000 2.424 108 F HA 0.289 4.816 4.527 0.000 0.000 0.356 108 F C -0.299 175.528 175.800 0.044 0.000 1.110 108 F CA -0.184 57.859 58.000 0.072 0.000 1.161 108 F CB 0.381 39.428 39.000 0.078 0.000 1.115 108 F HN 0.181 nan 8.300 nan 0.000 0.507 109 K N 5.595 125.595 120.400 -0.666 0.000 2.328 109 K HA 0.451 4.770 4.320 -0.001 0.000 0.246 109 K C -1.171 175.115 176.600 -0.522 0.000 0.955 109 K CA -0.976 54.997 56.287 -0.523 0.000 0.817 109 K CB 1.938 33.947 32.500 -0.817 0.000 1.208 109 K HN 0.738 nan 8.250 nan 0.000 0.432 110 H N -0.485 118.431 119.070 -0.256 0.000 3.014 110 H HA 0.157 4.713 4.556 -0.000 0.000 0.337 110 H C -1.932 173.476 175.328 0.134 0.000 1.320 110 H CA -0.818 55.202 56.048 -0.046 0.000 1.128 110 H CB 0.442 30.215 29.762 0.018 0.000 1.862 110 H HN 0.613 nan 8.280 nan 0.000 0.536 111 Y N 2.001 122.298 120.300 -0.005 0.000 2.336 111 Y HA 0.332 4.882 4.550 -0.001 0.000 0.335 111 Y C -0.286 175.545 175.900 -0.115 0.000 1.046 111 Y CA -0.373 57.703 58.100 -0.042 0.000 1.198 111 Y CB 0.821 39.303 38.460 0.037 0.000 1.182 111 Y HN 0.493 nan 8.280 nan 0.000 0.502 112 K N 8.985 128.916 120.400 -0.783 0.000 2.268 112 K HA 0.219 4.539 4.320 -0.001 0.000 0.276 112 K C -2.151 173.914 176.600 -0.891 0.000 1.080 112 K CA -1.678 54.212 56.287 -0.661 0.000 0.910 112 K CB 1.289 33.447 32.500 -0.569 0.000 1.163 112 K HN 0.485 nan 8.250 nan 0.000 0.465 113 P HA -0.116 nan 4.420 nan 0.000 0.221 113 P C 0.396 177.545 177.300 -0.253 0.000 1.150 113 P CA 1.003 63.908 63.100 -0.325 0.000 0.800 113 P CB 0.296 31.998 31.700 0.003 0.000 0.787 114 K N -0.529 119.722 120.400 -0.249 0.000 2.365 114 K HA -0.024 4.295 4.320 -0.001 0.000 0.199 114 K C 1.516 177.949 176.600 -0.279 0.000 1.045 114 K CA 0.820 56.989 56.287 -0.198 0.000 0.962 114 K CB 0.049 32.464 32.500 -0.143 0.000 0.759 114 K HN 0.030 nan 8.250 nan 0.000 0.469 115 K N -0.070 120.034 120.400 -0.494 0.000 2.399 115 K HA 0.160 4.480 4.320 -0.001 0.000 0.196 115 K C 0.095 176.293 176.600 -0.670 0.000 1.103 115 K CA 0.124 55.983 56.287 -0.713 0.000 0.986 115 K CB 0.676 32.355 32.500 -1.368 0.000 0.952 115 K HN 0.032 nan 8.250 nan 0.000 0.541 116 R N 0.449 120.602 120.500 -0.578 0.000 3.641 116 R HA -0.189 4.151 4.340 -0.001 0.000 0.286 116 R C -0.440 175.832 176.300 -0.046 0.000 1.153 116 R CA 1.057 57.015 56.100 -0.237 0.000 0.775 116 R CB -2.596 27.709 30.300 0.008 0.000 1.215 116 R HN 0.296 nan 8.270 nan 0.000 0.474 117 F N -4.476 115.372 119.950 -0.169 0.000 2.692 117 F HA 0.617 5.143 4.527 -0.001 0.000 0.320 117 F C -0.009 175.748 175.800 -0.071 0.000 1.123 117 F CA -1.443 56.549 58.000 -0.014 0.000 0.961 117 F CB 1.169 40.164 39.000 -0.009 0.000 1.383 117 F HN -0.272 nan 8.300 nan 0.000 0.483 118 T N 1.444 116.267 114.554 0.449 0.000 2.817 118 T HA 0.416 4.765 4.350 -0.001 0.000 0.293 118 T C -0.486 174.359 174.700 0.243 0.000 0.964 118 T CA -0.308 61.960 62.100 0.279 0.000 1.085 118 T CB 1.114 70.150 68.868 0.281 0.000 0.921 118 T HN 0.717 nan 8.240 nan 0.000 0.502 119 S N 2.082 117.821 115.700 0.066 0.000 2.513 119 S HA 0.513 4.983 4.470 -0.001 0.000 0.299 119 S C -0.239 174.396 174.600 0.058 0.000 1.087 119 S CA -0.773 57.472 58.200 0.075 0.000 1.012 119 S CB 1.077 64.303 63.200 0.043 0.000 1.044 119 S HN 0.619 nan 8.310 nan 0.000 0.485 120 T N 4.266 118.879 114.554 0.098 0.000 2.761 120 T HA 0.234 4.584 4.350 -0.001 0.000 0.296 120 T C 1.099 175.948 174.700 0.249 0.000 0.934 120 T CA -0.294 61.896 62.100 0.149 0.000 1.091 120 T CB 1.154 70.084 68.868 0.103 0.000 0.896 120 T HN 0.715 nan 8.240 nan 0.000 0.515 121 K N 1.730 122.357 120.400 0.377 0.000 2.128 121 K HA 0.115 4.435 4.320 -0.001 0.000 0.202 121 K C 0.587 177.344 176.600 0.262 0.000 1.050 121 K CA 0.557 57.062 56.287 0.364 0.000 0.966 121 K CB 0.215 32.957 32.500 0.404 0.000 0.759 121 K HN 0.875 nan 8.250 nan 0.000 0.454 122 C N -1.940 117.544 119.300 0.307 0.000 3.275 122 C HA 0.716 5.175 4.460 -0.001 0.000 0.340 122 C C -1.320 173.913 174.990 0.406 0.000 1.366 122 C CA -1.629 57.548 59.018 0.266 0.000 1.227 122 C CB 0.538 28.314 27.740 0.059 0.000 1.512 122 C HN 0.352 nan 8.230 nan 0.000 0.461 123 F N -0.544 119.536 119.950 0.217 0.000 2.662 123 F HA 0.992 5.519 4.527 0.001 0.000 0.312 123 F C -0.462 175.547 175.800 0.347 0.000 1.113 123 F CA -0.572 57.612 58.000 0.305 0.000 0.951 123 F CB 1.129 40.329 39.000 0.334 0.000 1.344 123 F HN 1.285 nan 8.300 nan 0.000 0.462 124 A N 1.620 124.737 122.820 0.496 0.000 2.469 124 A HA 0.938 5.257 4.320 -0.001 0.000 0.299 124 A C -1.621 176.317 177.584 0.589 0.000 1.098 124 A CA -0.635 51.601 52.037 0.331 0.000 0.737 124 A CB 1.479 20.555 19.000 0.126 0.000 1.312 124 A HN 1.341 nan 8.150 nan 0.000 0.414 130 E N 0.627 120.836 120.200 0.015 0.000 2.479 130 E HA 0.271 4.620 4.350 -0.001 0.000 0.193 130 E C 0.382 176.982 176.600 0.000 0.000 1.049 130 E CA -0.042 56.356 56.400 -0.003 0.000 0.870 130 E CB 1.008 30.699 29.700 -0.014 0.000 0.944 130 E HN 0.394 nan 8.360 nan 0.000 0.492 131 I N 3.317 123.896 120.570 0.015 0.000 2.363 131 I HA 0.061 4.231 4.170 -0.001 0.000 0.292 131 I C 0.035 176.152 176.117 0.001 0.000 1.075 131 I CA 0.245 61.554 61.300 0.015 0.000 1.333 131 I CB 0.100 38.116 38.000 0.028 0.000 1.415 131 I HN -0.043 nan 8.210 nan 0.000 0.502 132 K N 7.464 127.858 120.400 -0.010 0.000 2.562 132 K HA 0.563 4.882 4.320 -0.001 0.000 0.267 132 K C -3.158 173.426 176.600 -0.027 0.000 0.938 132 K CA -1.698 54.579 56.287 -0.018 0.000 0.840 132 K CB 1.940 34.428 32.500 -0.021 0.000 1.390 132 K HN 0.029 nan 8.250 nan 0.000 0.428 133 P HA 0.225 nan 4.420 nan 0.000 0.269 133 P C 0.292 177.571 177.300 -0.034 0.000 1.209 133 P CA 0.973 64.051 63.100 -0.037 0.000 0.776 133 P CB 0.694 32.373 31.700 -0.035 0.000 0.876 134 G N 2.162 110.942 108.800 -0.033 0.000 2.566 134 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.599 134 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.599 134 G C -3.140 171.740 174.900 -0.034 0.000 1.292 134 G CA -0.825 44.257 45.100 -0.029 0.000 0.922 134 G HN 0.567 nan 8.290 nan 0.000 0.514 135 P HA 0.509 nan 4.420 nan 0.000 0.271 135 P C -0.372 176.882 177.300 -0.076 0.000 1.216 135 P CA 0.175 63.252 63.100 -0.039 0.000 0.776 135 P CB 1.326 33.012 31.700 -0.024 0.000 0.881 136 I N 2.627 123.133 120.570 -0.107 0.000 2.722 136 I HA 0.364 4.533 4.170 -0.001 0.000 0.295 136 I C -0.955 175.008 176.117 -0.256 0.000 1.161 136 I CA -1.287 59.912 61.300 -0.168 0.000 1.032 136 I CB 2.478 40.388 38.000 -0.150 0.000 1.244 136 I HN 0.144 nan 8.210 nan 0.000 0.421 137 V N 5.610 125.302 119.914 -0.371 0.000 2.513 137 V HA 0.699 4.818 4.120 -0.001 0.000 0.299 137 V C -0.666 175.148 176.094 -0.466 0.000 1.035 137 V CA -0.372 61.600 62.300 -0.547 0.000 0.889 137 V CB 1.614 32.907 31.823 -0.884 0.000 0.988 137 V HN 0.595 nan 8.190 nan 0.000 0.440 138 I N 4.051 124.417 120.570 -0.341 0.000 2.582 138 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 138 I C 0.015 176.082 176.117 -0.082 0.000 1.066 138 I CA -0.690 60.464 61.300 -0.243 0.000 1.053 138 I CB 2.142 39.985 38.000 -0.262 0.000 1.241 138 I HN 0.898 nan 8.210 nan 0.000 0.421 139 E N 6.942 127.099 120.200 -0.073 0.000 2.392 139 E HA 0.316 4.666 4.350 -0.001 0.000 0.259 139 E C -1.350 174.983 176.600 -0.445 0.000 1.108 139 E CA -0.277 56.022 56.400 -0.168 0.000 0.916 139 E CB 1.453 31.000 29.700 -0.255 0.000 0.989 139 E HN 0.446 nan 8.360 nan 0.000 0.432 140 L N 1.914 122.818 121.223 -0.530 0.000 2.322 140 L HA 0.368 4.707 4.340 -0.001 0.000 0.279 140 L C -0.676 175.720 176.870 -0.790 0.000 1.036 140 L CA -0.901 53.626 54.840 -0.523 0.000 0.807 140 L CB 0.763 42.625 42.059 -0.327 0.000 1.226 140 L HN 0.475 nan 8.230 nan 0.000 0.433 141 Y N 1.032 121.060 120.300 -0.454 0.000 2.468 141 Y HA 0.411 4.960 4.550 -0.002 0.000 0.342 141 Y C 0.048 175.769 175.900 -0.298 0.000 1.021 141 Y CA -1.065 56.752 58.100 -0.472 0.000 1.079 141 Y CB 1.427 39.400 38.460 -0.811 0.000 1.226 141 Y HN 0.385 nan 8.280 nan 0.000 0.460 142 K N 2.198 122.649 120.400 0.085 0.000 2.382 142 K HA 0.119 4.438 4.320 -0.001 0.000 0.275 142 K C -0.150 176.632 176.600 0.303 0.000 1.009 142 K CA -0.661 55.712 56.287 0.144 0.000 0.970 142 K CB 0.469 33.036 32.500 0.111 0.000 0.934 142 K HN 0.546 nan 8.250 nan 0.000 0.479 143 K N 2.252 122.816 120.400 0.274 0.000 2.455 143 K HA 0.055 4.375 4.320 -0.001 0.000 0.269 143 K C -2.285 174.408 176.600 0.156 0.000 0.972 143 K CA -0.902 55.526 56.287 0.235 0.000 0.938 143 K CB -0.454 32.148 32.500 0.169 0.000 0.931 143 K HN 0.260 nan 8.250 nan 0.000 0.507 144 P HA 0.068 nan 4.420 nan 0.000 0.277 144 P C -0.794 176.423 177.300 -0.139 0.000 1.240 144 P CA -0.535 62.555 63.100 -0.017 0.000 0.798 144 P CB 0.723 32.387 31.700 -0.060 0.000 0.979 145 T N 1.878 116.175 114.554 -0.428 0.000 2.902 145 T HA 0.023 4.373 4.350 -0.001 0.000 0.301 145 T C 0.154 174.198 174.700 -1.093 0.000 1.012 145 T CA 0.480 61.857 62.100 -1.205 0.000 1.151 145 T CB -0.278 67.702 68.868 -1.479 0.000 0.946 145 T HN 0.386 nan 8.240 nan 0.000 0.542 146 D N 2.190 121.955 120.400 -1.058 0.000 2.443 146 D HA 0.213 4.852 4.640 -0.001 0.000 0.221 146 D C 0.177 176.113 176.300 -0.606 0.000 1.097 146 D CA -0.958 52.704 54.000 -0.563 0.000 0.865 146 D CB 0.116 40.799 40.800 -0.194 0.000 1.034 146 D HN 0.337 nan 8.370 nan 0.000 0.511 147 F N 2.060 121.680 119.950 -0.550 0.000 2.699 147 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 147 F C 2.010 177.644 175.800 -0.277 0.000 1.154 147 F CA 0.641 58.184 58.000 -0.762 0.000 1.457 147 F CB 0.017 38.572 39.000 -0.742 0.000 1.106 147 F HN 0.292 nan 8.300 nan 0.000 0.585 148 K N 0.560 120.943 120.400 -0.028 0.000 2.374 148 K HA 0.077 4.396 4.320 -0.001 0.000 0.196 148 K C 0.525 177.100 176.600 -0.042 0.000 1.023 148 K CA -0.062 56.223 56.287 -0.004 0.000 1.103 148 K CB 0.160 32.647 32.500 -0.023 0.000 0.848 148 K HN 0.010 nan 8.250 nan 0.000 0.528 149 R N 0.553 121.001 120.500 -0.088 0.000 3.387 149 R HA -0.226 4.113 4.340 -0.001 0.000 0.254 149 R C -0.191 176.037 176.300 -0.121 0.000 1.006 149 R CA 0.802 56.766 56.100 -0.227 0.000 0.677 149 R CB -1.903 27.876 30.300 -0.867 0.000 1.063 149 R HN 0.063 nan 8.270 nan 0.000 0.453 150 K N 0.784 121.145 120.400 -0.065 0.000 2.166 150 K HA 0.183 4.503 4.320 -0.001 0.000 0.201 150 K C 0.468 177.053 176.600 -0.026 0.000 1.052 150 K CA 0.999 57.265 56.287 -0.035 0.000 0.969 150 K CB 0.408 32.892 32.500 -0.027 0.000 0.761 150 K HN 0.437 nan 8.250 nan 0.000 0.459 151 K N 0.920 121.306 120.400 -0.023 0.000 2.502 151 K HA 0.437 4.756 4.320 -0.001 0.000 0.254 151 K C -0.982 175.618 176.600 -0.000 0.000 0.947 151 K CA -0.215 56.066 56.287 -0.009 0.000 0.834 151 K CB 1.676 34.177 32.500 0.001 0.000 1.112 151 K HN -0.131 nan 8.250 nan 0.000 0.427 152 L N 2.743 123.941 121.223 -0.042 0.000 2.362 152 L HA 0.477 4.817 4.340 -0.001 0.000 0.275 152 L C -0.806 176.083 176.870 0.032 0.000 0.998 152 L CA -0.964 53.802 54.840 -0.123 0.000 0.820 152 L CB 1.981 43.689 42.059 -0.585 0.000 1.270 152 L HN 0.566 nan 8.230 nan 0.000 0.415 153 N N 2.848 121.647 118.700 0.165 0.000 2.483 153 N HA 0.432 5.171 4.740 -0.001 0.000 0.267 153 N C -0.976 174.700 175.510 0.278 0.000 0.998 153 N CA -0.662 52.499 53.050 0.185 0.000 0.918 153 N CB 2.075 40.636 38.487 0.124 0.000 1.215 153 N HN 0.337 nan 8.380 nan 0.000 0.500 154 L N 2.826 124.185 121.223 0.227 0.000 2.455 154 L HA 0.121 4.460 4.340 -0.001 0.000 0.272 154 L C 0.920 177.747 176.870 -0.072 0.000 1.174 154 L CA 0.099 54.951 54.840 0.021 0.000 0.869 154 L CB 0.573 42.617 42.059 -0.024 0.000 1.130 154 L HN 0.615 nan 8.230 nan 0.000 0.474 155 L N 3.638 124.750 121.223 -0.185 0.000 2.027 155 L HA 0.062 4.401 4.340 -0.001 0.000 0.206 155 L C 0.885 177.662 176.870 -0.154 0.000 1.074 155 L CA 1.825 56.573 54.840 -0.153 0.000 0.745 155 L CB -0.151 41.787 42.059 -0.200 0.000 0.898 155 L HN 0.827 nan 8.230 nan 0.000 0.433 156 T N -2.413 112.017 114.554 -0.206 0.000 2.889 156 T HA 0.239 4.588 4.350 -0.001 0.000 0.315 156 T C 0.215 174.790 174.700 -0.209 0.000 1.291 156 T CA -0.689 61.296 62.100 -0.191 0.000 1.028 156 T CB 1.325 70.064 68.868 -0.215 0.000 1.235 156 T HN 0.108 nan 8.240 nan 0.000 0.491 157 K N 1.146 121.451 120.400 -0.159 0.000 2.393 157 K HA 0.189 4.508 4.320 -0.001 0.000 0.193 157 K C 0.476 176.974 176.600 -0.169 0.000 1.026 157 K CA 0.088 56.289 56.287 -0.143 0.000 1.064 157 K CB 0.241 32.689 32.500 -0.086 0.000 0.833 157 K HN 0.404 nan 8.250 nan 0.000 0.521 158 K N 2.106 122.389 120.400 -0.195 0.000 2.380 158 K HA 0.008 4.328 4.320 -0.001 0.000 0.267 158 K C -2.173 174.232 176.600 -0.324 0.000 0.990 158 K CA -1.122 55.044 56.287 -0.202 0.000 0.946 158 K CB 0.250 32.639 32.500 -0.186 0.000 0.937 158 K HN -0.095 nan 8.250 nan 0.000 0.491 159 P HA 0.068 nan 4.420 nan 0.000 0.226 159 P C -1.021 176.075 177.300 -0.339 0.000 1.783 159 P CA 0.319 63.249 63.100 -0.283 0.000 0.980 159 P CB -0.124 31.602 31.700 0.042 0.000 1.967 160 L N 2.229 123.088 121.223 -0.607 0.000 2.318 160 L HA 0.448 4.788 4.340 -0.001 0.000 0.277 160 L C -0.279 176.269 176.870 -0.538 0.000 1.008 160 L CA -0.844 53.734 54.840 -0.436 0.000 0.846 160 L CB 0.764 42.566 42.059 -0.428 0.000 1.220 160 L HN 0.071 nan 8.230 nan 0.000 0.423 161 Y N 1.987 122.253 120.300 -0.056 0.000 2.630 161 Y HA 0.501 5.049 4.550 -0.003 0.000 0.337 161 Y C -0.239 175.613 175.900 -0.079 0.000 1.051 161 Y CA -1.057 56.948 58.100 -0.158 0.000 1.121 161 Y CB 1.799 40.075 38.460 -0.306 0.000 1.299 161 Y HN 0.290 nan 8.280 nan 0.000 0.498 162 L N 1.941 123.172 121.223 0.014 0.000 2.313 162 L HA 0.357 4.697 4.340 -0.001 0.000 0.282 162 L C -1.176 175.626 176.870 -0.113 0.000 1.092 162 L CA -0.152 54.667 54.840 -0.034 0.000 0.831 162 L CB -0.247 41.710 42.059 -0.169 0.000 1.159 162 L HN 0.517 nan 8.230 nan 0.000 0.442 163 H N 5.509 124.551 119.070 -0.047 0.000 2.541 163 H HA 0.617 5.172 4.556 -0.001 0.000 0.316 163 H C -0.731 174.540 175.328 -0.096 0.000 1.043 163 H CA -0.269 55.743 56.048 -0.059 0.000 1.232 163 H CB 0.938 30.697 29.762 -0.005 0.000 1.406 163 H HN 0.549 nan 8.280 nan 0.000 0.469 164 L N 2.238 123.426 121.223 -0.057 0.000 2.323 164 L HA 0.479 4.819 4.340 -0.001 0.000 0.265 164 L C -0.076 176.775 176.870 -0.031 0.000 1.012 164 L CA -1.086 53.709 54.840 -0.075 0.000 0.820 164 L CB 1.776 43.726 42.059 -0.182 0.000 1.334 164 L HN 0.503 nan 8.230 nan 0.000 0.427 165 N N 0.612 119.307 118.700 -0.008 0.000 2.354 165 N HA 0.299 5.039 4.740 -0.001 0.000 0.287 165 N C -1.548 173.960 175.510 -0.002 0.000 1.016 165 N CA -0.506 52.542 53.050 -0.003 0.000 0.871 165 N CB 1.579 40.075 38.487 0.014 0.000 1.299 165 N HN 0.492 nan 8.380 nan 0.000 0.482 166 Q N 1.500 121.290 119.800 -0.017 0.000 2.271 166 Q HA 0.468 4.808 4.340 -0.001 0.000 0.258 166 Q C -0.761 175.208 176.000 -0.051 0.000 0.936 166 Q CA -0.574 55.217 55.803 -0.020 0.000 0.909 166 Q CB 1.666 30.392 28.738 -0.020 0.000 1.253 166 Q HN 0.480 nan 8.270 nan 0.000 0.440 167 T N 2.743 117.242 114.554 -0.092 0.000 2.841 167 T HA 0.455 4.804 4.350 -0.001 0.000 0.285 167 T C -0.787 173.701 174.700 -0.354 0.000 0.991 167 T CA -0.639 61.336 62.100 -0.210 0.000 0.966 167 T CB 0.735 69.461 68.868 -0.237 0.000 0.962 167 T HN 0.242 nan 8.240 nan 0.000 0.438 168 L N 4.348 125.389 121.223 -0.303 0.000 2.287 168 L HA 0.386 4.725 4.340 -0.001 0.000 0.287 168 L C 0.051 176.758 176.870 -0.272 0.000 1.022 168 L CA -0.504 54.194 54.840 -0.237 0.000 0.814 168 L CB 0.669 42.675 42.059 -0.089 0.000 1.217 168 L HN 0.605 nan 8.230 nan 0.000 0.420 169 H N 4.938 124.026 119.070 0.030 0.000 2.597 169 H HA 0.351 4.907 4.556 -0.000 0.000 0.303 169 H C 0.136 175.490 175.328 0.043 0.000 1.057 169 H CA -0.492 55.576 56.048 0.033 0.000 1.261 169 H CB 1.114 30.894 29.762 0.030 0.000 1.397 169 H HN 0.588 nan 8.280 nan 0.000 0.461 170 K N 0.000 120.486 120.400 0.144 0.000 2.780 170 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 170 K CA 0.000 56.345 56.287 0.097 0.000 0.838 170 K CB 0.000 32.559 32.500 0.097 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543