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 2zot_1_A DATA FIRST_RESID 44 DATA SEQUENCE cSRILRAQGT RREGYTEFSL RVEGDPDFYK PGTSYRVTLS AAPPSYFRGF DATA SEQUENCE TLIALRENRE XXXEEDHAGT FQIIDEEETQ FMSNcPVAVT ESTPRRRTRI DATA SEQUENCE QVFWIAPPAG TGcVILKASI VQKRIIYFQD EGSLTKKLcE Q 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 44 c HA 0.000 nan 4.570 nan 0.000 0.325 44 c C 0.000 174.088 174.090 -0.004 0.000 1.270 44 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 44 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 45 S N -0.375 115.321 115.700 -0.007 0.000 2.565 45 S HA 0.664 5.059 4.470 -0.124 0.000 0.274 45 S C -0.591 174.002 174.600 -0.012 0.000 1.144 45 S CA -0.518 57.678 58.200 -0.007 0.000 0.849 45 S CB 1.554 64.740 63.200 -0.024 0.000 1.103 45 S HN 0.794 nan 8.310 nan 0.000 0.455 46 R N 0.278 120.770 120.500 -0.013 0.000 2.300 46 R HA 0.316 4.582 4.340 -0.124 0.000 0.199 46 R C 0.931 177.167 176.300 -0.106 0.000 0.920 46 R CA 0.223 56.291 56.100 -0.053 0.000 1.046 46 R CB -0.747 29.533 30.300 -0.034 0.000 0.984 46 R HN 0.778 nan 8.270 nan 0.000 0.493 47 I N 0.586 121.111 120.570 -0.076 0.000 3.334 47 I HA -0.162 3.934 4.170 -0.124 0.000 0.282 47 I C 1.863 177.927 176.117 -0.089 0.000 1.313 47 I CA 0.352 61.602 61.300 -0.083 0.000 1.396 47 I CB -0.331 37.639 38.000 -0.050 0.000 1.054 47 I HN -0.049 nan 8.210 nan 0.000 0.495 48 L N 0.581 121.751 121.223 -0.088 0.000 2.211 48 L HA -0.189 4.076 4.340 -0.124 0.000 0.216 48 L C 1.740 178.541 176.870 -0.115 0.000 1.092 48 L CA 1.542 56.328 54.840 -0.089 0.000 0.767 48 L CB -0.609 41.398 42.059 -0.087 0.000 0.894 48 L HN 0.247 nan 8.230 nan 0.000 0.437 49 R N -0.599 119.799 120.500 -0.170 0.000 2.347 49 R HA 0.335 4.600 4.340 -0.124 0.000 0.304 49 R C 0.181 176.402 176.300 -0.133 0.000 1.072 49 R CA 0.799 56.775 56.100 -0.207 0.000 0.980 49 R CB 0.768 30.809 30.300 -0.431 0.000 0.986 49 R HN 0.171 nan 8.270 nan 0.000 0.448 50 A N 3.943 126.713 122.820 -0.083 0.000 2.733 50 A HA 0.089 4.334 4.320 -0.124 0.000 0.232 50 A C 0.201 177.772 177.584 -0.020 0.000 1.251 50 A CA -0.370 51.640 52.037 -0.046 0.000 1.015 50 A CB 0.577 19.553 19.000 -0.039 0.000 1.291 50 A HN 0.762 nan 8.150 nan 0.000 0.595 51 Q N 0.142 119.930 119.800 -0.020 0.000 2.115 51 Q HA 0.338 4.604 4.340 -0.124 0.000 0.249 51 Q C 0.529 176.543 176.000 0.023 0.000 0.830 51 Q CA 0.033 55.833 55.803 -0.006 0.000 1.104 51 Q CB 1.327 30.051 28.738 -0.025 0.000 1.207 51 Q HN 0.403 nan 8.270 nan 0.000 0.464 52 G N 1.259 110.115 108.800 0.094 0.000 2.400 52 G HA2 0.419 4.305 3.960 -0.124 0.000 0.301 52 G HA3 0.419 4.305 3.960 -0.124 0.000 0.301 52 G C -0.119 174.956 174.900 0.291 0.000 1.154 52 G CA -0.286 44.983 45.100 0.283 0.000 0.852 52 G HN 0.100 nan 8.290 nan 0.000 0.511 53 T N -0.758 113.880 114.554 0.140 0.000 2.758 53 T HA 0.468 4.743 4.350 -0.124 0.000 0.285 53 T C 0.215 174.760 174.700 -0.259 0.000 0.981 53 T CA -0.862 61.239 62.100 0.003 0.000 0.965 53 T CB 1.593 70.462 68.868 0.002 0.000 0.927 53 T HN 0.632 nan 8.240 nan 0.000 0.448 54 R N 2.754 122.951 120.500 -0.506 0.000 2.442 54 R HA 0.294 4.559 4.340 -0.124 0.000 0.291 54 R C -0.162 175.914 176.300 -0.373 0.000 1.069 54 R CA -0.432 55.134 56.100 -0.890 0.000 1.022 54 R CB 0.445 30.388 30.300 -0.595 0.000 0.976 54 R HN 0.751 nan 8.270 nan 0.000 0.443 55 R N 3.699 124.000 120.500 -0.332 0.000 2.576 55 R HA 0.112 4.378 4.340 -0.124 0.000 0.283 55 R C -1.257 174.941 176.300 -0.169 0.000 1.493 55 R CA -0.558 55.434 56.100 -0.181 0.000 1.170 55 R CB 0.961 31.167 30.300 -0.157 0.000 1.189 55 R HN 0.649 nan 8.270 nan 0.000 0.542 56 E N 1.430 121.537 120.200 -0.155 0.000 2.373 56 E HA 0.556 4.832 4.350 -0.124 0.000 0.263 56 E C 0.257 176.766 176.600 -0.151 0.000 1.073 56 E CA 1.336 57.654 56.400 -0.138 0.000 0.894 56 E CB 1.317 30.944 29.700 -0.121 0.000 1.008 56 E HN 0.793 nan 8.360 nan 0.000 0.420 57 G N 1.157 109.842 108.800 -0.193 0.000 2.631 57 G HA2 -0.211 3.674 3.960 -0.124 0.000 0.504 57 G HA3 -0.211 3.674 3.960 -0.124 0.000 0.504 57 G C -1.237 173.530 174.900 -0.222 0.000 1.306 57 G CA -0.599 44.321 45.100 -0.300 0.000 0.897 57 G HN 0.429 nan 8.290 nan 0.000 0.520 58 Y N 0.524 120.797 120.300 -0.044 0.000 2.402 58 Y HA 0.534 5.013 4.550 -0.119 0.000 0.333 58 Y C 1.374 177.237 175.900 -0.062 0.000 1.076 58 Y CA 0.556 58.629 58.100 -0.045 0.000 1.299 58 Y CB 1.500 39.935 38.460 -0.041 0.000 1.197 58 Y HN 0.751 nan 8.280 nan 0.000 0.517 59 T N 0.919 115.530 114.554 0.095 0.000 2.762 59 T HA 0.092 4.367 4.350 -0.124 0.000 0.272 59 T C 0.893 175.556 174.700 -0.061 0.000 0.982 59 T CA -0.724 61.371 62.100 -0.007 0.000 1.013 59 T CB 1.042 69.897 68.868 -0.020 0.000 1.309 59 T HN 0.771 nan 8.240 nan 0.000 0.572 60 E N 0.520 120.598 120.200 -0.202 0.000 2.502 60 E HA 0.071 4.346 4.350 -0.124 0.000 0.194 60 E C -0.588 175.709 176.600 -0.504 0.000 1.062 60 E CA 0.258 56.443 56.400 -0.358 0.000 0.867 60 E CB -0.271 29.148 29.700 -0.468 0.000 0.888 60 E HN 0.505 nan 8.360 nan 0.000 0.510 61 F N 0.912 120.834 119.950 -0.046 0.000 2.469 61 F HA 0.404 4.826 4.527 -0.175 0.000 0.332 61 F C 0.111 175.877 175.800 -0.057 0.000 1.103 61 F CA -0.874 57.092 58.000 -0.056 0.000 0.979 61 F CB 2.101 41.039 39.000 -0.102 0.000 1.137 61 F HN -0.242 nan 8.300 nan 0.000 0.463 62 S N 3.405 119.179 115.700 0.124 0.000 2.571 62 S HA 0.558 4.954 4.470 -0.124 0.000 0.284 62 S C -1.558 173.047 174.600 0.008 0.000 1.128 62 S CA -0.575 57.656 58.200 0.051 0.000 0.970 62 S CB 1.999 65.213 63.200 0.024 0.000 1.039 62 S HN 0.493 nan 8.310 nan 0.000 0.485 63 L N 4.885 126.106 121.223 -0.003 0.000 2.287 63 L HA 0.721 4.987 4.340 -0.124 0.000 0.287 63 L C -0.148 176.715 176.870 -0.012 0.000 1.022 63 L CA 0.015 54.838 54.840 -0.028 0.000 0.814 63 L CB 0.320 42.357 42.059 -0.037 0.000 1.217 63 L HN 0.855 nan 8.230 nan 0.000 0.420 64 R N 3.373 123.867 120.500 -0.009 0.000 2.795 64 R HA 0.824 5.089 4.340 -0.124 0.000 0.268 64 R C -1.788 174.521 176.300 0.016 0.000 1.041 64 R CA -1.049 55.050 56.100 -0.002 0.000 0.927 64 R CB 1.353 31.653 30.300 0.001 0.000 1.235 64 R HN 0.250 nan 8.270 nan 0.000 0.463 65 V N 0.961 120.891 119.914 0.026 0.000 2.459 65 V HA 0.261 4.306 4.120 -0.124 0.000 0.295 65 V C 0.052 176.200 176.094 0.089 0.000 1.029 65 V CA -0.884 61.461 62.300 0.075 0.000 0.874 65 V CB 1.611 33.473 31.823 0.066 0.000 0.985 65 V HN 0.659 nan 8.190 nan 0.000 0.438 66 E N 2.623 122.894 120.200 0.119 0.000 2.415 66 E HA 0.331 4.607 4.350 -0.124 0.000 0.263 66 E C 1.220 177.890 176.600 0.116 0.000 0.995 66 E CA 1.027 57.488 56.400 0.101 0.000 0.915 66 E CB 0.654 30.416 29.700 0.102 0.000 0.951 66 E HN 1.089 nan 8.360 nan 0.000 0.449 67 G N 3.939 112.785 108.800 0.077 0.000 2.241 67 G HA2 -0.360 3.525 3.960 -0.124 0.000 0.244 67 G HA3 -0.360 3.525 3.960 -0.124 0.000 0.244 67 G C 0.342 175.272 174.900 0.050 0.000 0.998 67 G CA 0.130 45.271 45.100 0.068 0.000 0.621 67 G HN 0.814 nan 8.290 nan 0.000 0.519 68 D N 0.686 121.116 120.400 0.050 0.000 2.812 68 D HA -0.111 4.454 4.640 -0.124 0.000 0.237 68 D C -1.102 175.194 176.300 -0.006 0.000 1.162 68 D CA 1.096 55.107 54.000 0.019 0.000 0.740 68 D CB -0.533 40.273 40.800 0.011 0.000 1.000 68 D HN 0.653 nan 8.370 nan 0.000 0.416 69 P HA 0.125 nan 4.420 nan 0.000 0.271 69 P C 0.490 177.721 177.300 -0.115 0.000 1.216 69 P CA -0.145 62.883 63.100 -0.120 0.000 0.771 69 P CB 0.795 32.411 31.700 -0.139 0.000 0.864 70 D N 2.034 122.373 120.400 -0.102 0.000 2.224 70 D HA -0.017 4.548 4.640 -0.124 0.000 0.205 70 D C 0.749 177.131 176.300 0.136 0.000 0.965 70 D CA 1.354 55.390 54.000 0.060 0.000 0.852 70 D CB -0.050 40.867 40.800 0.196 0.000 0.947 70 D HN 0.492 nan 8.370 nan 0.000 0.494 71 F N -0.537 119.416 119.950 0.006 0.000 2.626 71 F HA 0.498 4.950 4.527 -0.125 0.000 0.311 71 F C -0.706 175.107 175.800 0.020 0.000 1.088 71 F CA -1.898 56.081 58.000 -0.035 0.000 0.949 71 F CB 0.737 39.693 39.000 -0.074 0.000 1.322 71 F HN -0.175 nan 8.300 nan 0.000 0.461 72 Y N -0.122 120.276 120.300 0.164 0.000 2.432 72 Y HA 0.787 5.261 4.550 -0.126 0.000 0.322 72 Y C -1.077 175.022 175.900 0.332 0.000 1.246 72 Y CA -1.338 56.832 58.100 0.116 0.000 1.268 72 Y CB 1.462 39.977 38.460 0.092 0.000 1.276 72 Y HN 0.577 nan 8.280 nan 0.000 0.499 73 K N 3.082 123.893 120.400 0.685 0.000 2.535 73 K HA 0.335 4.581 4.320 -0.124 0.000 0.253 73 K C -2.969 173.877 176.600 0.410 0.000 0.953 73 K CA -1.991 54.575 56.287 0.466 0.000 0.863 73 K CB 1.797 34.495 32.500 0.330 0.000 1.111 73 K HN 0.439 nan 8.250 nan 0.000 0.431 74 P HA -0.153 nan 4.420 nan 0.000 0.261 74 P C 0.772 178.105 177.300 0.055 0.000 1.165 74 P CA 1.356 64.573 63.100 0.195 0.000 0.759 74 P CB 0.363 32.163 31.700 0.167 0.000 0.772 75 G N 1.640 110.406 108.800 -0.056 0.000 2.162 75 G HA2 -0.221 3.664 3.960 -0.124 0.000 0.260 75 G HA3 -0.221 3.664 3.960 -0.124 0.000 0.260 75 G C 0.202 175.024 174.900 -0.130 0.000 0.976 75 G CA 0.194 45.231 45.100 -0.105 0.000 0.655 75 G HN 0.601 nan 8.290 nan 0.000 0.533 76 T N 1.377 115.867 114.554 -0.107 0.000 2.837 76 T HA 0.567 4.842 4.350 -0.124 0.000 0.285 76 T C 0.514 175.015 174.700 -0.330 0.000 0.984 76 T CA 0.372 62.339 62.100 -0.223 0.000 1.049 76 T CB 1.550 70.279 68.868 -0.233 0.000 0.947 76 T HN 0.858 nan 8.240 nan 0.000 0.472 77 S N 2.870 118.319 115.700 -0.417 0.000 2.410 77 S HA 0.484 4.879 4.470 -0.124 0.000 0.304 77 S C -0.911 173.498 174.600 -0.318 0.000 1.095 77 S CA -0.868 57.112 58.200 -0.368 0.000 1.089 77 S CB -0.175 62.693 63.200 -0.553 0.000 0.968 77 S HN 0.542 nan 8.310 nan 0.000 0.480 78 Y N 1.324 121.716 120.300 0.153 0.000 2.387 78 Y HA 0.486 4.962 4.550 -0.122 0.000 0.330 78 Y C 0.875 177.064 175.900 0.481 0.000 1.133 78 Y CA -1.037 57.242 58.100 0.298 0.000 1.152 78 Y CB 1.130 39.802 38.460 0.354 0.000 1.215 78 Y HN 0.571 nan 8.280 nan 0.000 0.466 79 R N 1.948 122.776 120.500 0.547 0.000 2.202 79 R HA 0.513 4.778 4.340 -0.124 0.000 0.334 79 R C -1.533 174.928 176.300 0.269 0.000 1.036 79 R CA -0.358 55.972 56.100 0.384 0.000 0.878 79 R CB 0.375 30.797 30.300 0.202 0.000 1.067 79 R HN 0.529 nan 8.270 nan 0.000 0.457 80 V N 3.960 124.023 119.914 0.248 0.000 2.481 80 V HA 0.372 4.417 4.120 -0.124 0.000 0.286 80 V C 0.219 176.348 176.094 0.058 0.000 1.042 80 V CA -0.500 61.900 62.300 0.166 0.000 0.928 80 V CB 1.632 33.594 31.823 0.233 0.000 0.986 80 V HN 0.935 nan 8.190 nan 0.000 0.462 81 T N 2.914 117.478 114.554 0.017 0.000 2.893 81 T HA 0.705 4.980 4.350 -0.124 0.000 0.293 81 T C -1.181 173.483 174.700 -0.060 0.000 1.027 81 T CA -0.708 61.376 62.100 -0.027 0.000 0.988 81 T CB 1.690 70.556 68.868 -0.003 0.000 1.043 81 T HN 0.347 nan 8.240 nan 0.000 0.461 82 L N 2.616 123.772 121.223 -0.112 0.000 2.298 82 L HA 0.749 5.015 4.340 -0.124 0.000 0.284 82 L C -0.466 176.423 176.870 0.033 0.000 1.013 82 L CA 0.019 54.760 54.840 -0.166 0.000 0.824 82 L CB 1.375 43.145 42.059 -0.481 0.000 1.221 82 L HN 0.933 nan 8.230 nan 0.000 0.418 83 S N 2.885 118.640 115.700 0.092 0.000 2.566 83 S HA 0.932 5.327 4.470 -0.124 0.000 0.298 83 S C -0.830 173.962 174.600 0.321 0.000 1.083 83 S CA -0.495 57.840 58.200 0.225 0.000 0.978 83 S CB 1.890 65.152 63.200 0.104 0.000 1.073 83 S HN 0.788 nan 8.310 nan 0.000 0.491 84 A N 1.581 124.609 122.820 0.347 0.000 2.340 84 A HA 0.794 5.039 4.320 -0.124 0.000 0.297 84 A C 0.085 177.688 177.584 0.032 0.000 1.195 84 A CA -0.628 51.549 52.037 0.235 0.000 0.769 84 A CB 0.481 19.797 19.000 0.526 0.000 1.163 84 A HN 1.025 nan 8.150 nan 0.000 0.472 85 A N 4.052 126.813 122.820 -0.098 0.000 2.409 85 A HA 0.615 4.860 4.320 -0.124 0.000 0.246 85 A C -2.005 175.540 177.584 -0.065 0.000 1.099 85 A CA -0.869 51.120 52.037 -0.080 0.000 0.789 85 A CB -0.856 18.075 19.000 -0.115 0.000 1.053 85 A HN 0.647 nan 8.150 nan 0.000 0.503 86 P HA -0.134 nan 4.420 nan 0.000 0.273 86 P C -2.087 175.200 177.300 -0.022 0.000 1.159 86 P CA 0.313 63.398 63.100 -0.026 0.000 0.756 86 P CB -0.589 31.091 31.700 -0.033 0.000 0.753 87 P HA -0.213 nan 4.420 nan 0.000 0.020 87 P C -0.236 177.104 177.300 0.066 0.000 0.587 87 P CA 1.327 64.453 63.100 0.043 0.000 1.026 87 P CB -0.721 30.999 31.700 0.033 0.000 1.884 88 S N 0.404 116.137 115.700 0.055 0.000 2.549 88 S HA 0.733 5.128 4.470 -0.124 0.000 0.280 88 S C -1.194 173.502 174.600 0.159 0.000 1.109 88 S CA -0.751 57.461 58.200 0.021 0.000 0.905 88 S CB 1.080 64.157 63.200 -0.206 0.000 1.081 88 S HN 0.163 nan 8.310 nan 0.000 0.477 89 Y N 1.116 121.524 120.300 0.181 0.000 2.615 89 Y HA 0.856 5.339 4.550 -0.111 0.000 0.341 89 Y C -1.230 174.947 175.900 0.460 0.000 1.089 89 Y CA -1.687 56.539 58.100 0.211 0.000 1.049 89 Y CB 0.665 39.158 38.460 0.054 0.000 1.296 89 Y HN 0.624 nan 8.280 nan 0.000 0.470 90 F N -0.584 119.595 119.950 0.381 0.000 2.577 90 F HA 0.785 5.249 4.527 -0.105 0.000 0.318 90 F C 0.213 176.153 175.800 0.233 0.000 1.065 90 F CA -1.311 56.800 58.000 0.185 0.000 0.929 90 F CB 2.289 41.255 39.000 -0.057 0.000 1.237 90 F HN 0.564 nan 8.300 nan 0.000 0.468 91 R N 0.694 121.392 120.500 0.330 0.000 2.279 91 R HA 0.458 4.723 4.340 -0.124 0.000 0.195 91 R C 0.133 176.577 176.300 0.239 0.000 0.905 91 R CA 0.162 56.396 56.100 0.222 0.000 1.044 91 R CB 1.183 31.600 30.300 0.195 0.000 1.056 91 R HN 0.980 nan 8.270 nan 0.000 0.535 92 G N 0.409 109.402 108.800 0.321 0.000 2.677 92 G HA2 0.510 4.395 3.960 -0.124 0.000 0.291 92 G HA3 0.510 4.395 3.960 -0.124 0.000 0.291 92 G C -1.405 173.688 174.900 0.322 0.000 1.435 92 G CA -0.614 44.650 45.100 0.273 0.000 0.826 92 G HN 0.110 nan 8.290 nan 0.000 0.491 93 F N -1.073 118.886 119.950 0.015 0.000 2.817 93 F HA 0.869 5.315 4.527 -0.134 0.000 0.317 93 F C -0.511 175.239 175.800 -0.083 0.000 1.168 93 F CA -0.468 57.475 58.000 -0.095 0.000 0.911 93 F CB 1.648 40.535 39.000 -0.188 0.000 1.337 93 F HN 0.905 nan 8.300 nan 0.000 0.464 94 T N 0.304 114.757 114.554 -0.168 0.000 2.865 94 T HA 0.832 5.107 4.350 -0.124 0.000 0.294 94 T C -2.012 172.712 174.700 0.041 0.000 1.119 94 T CA -0.795 61.134 62.100 -0.285 0.000 1.007 94 T CB 1.893 70.655 68.868 -0.176 0.000 1.225 94 T HN 1.486 nan 8.240 nan 0.000 0.515 95 L N 1.323 122.517 121.223 -0.048 0.000 2.611 95 L HA 0.770 5.036 4.340 -0.124 0.000 0.260 95 L C -1.623 175.191 176.870 -0.093 0.000 0.924 95 L CA -0.647 54.177 54.840 -0.028 0.000 0.901 95 L CB 1.574 43.624 42.059 -0.015 0.000 1.369 95 L HN 1.024 nan 8.230 nan 0.000 0.415 96 I N 1.355 121.967 120.570 0.069 0.000 3.264 96 I HA 1.049 5.144 4.170 -0.124 0.000 0.315 96 I C -0.745 175.607 176.117 0.392 0.000 1.154 96 I CA -0.960 60.503 61.300 0.271 0.000 0.962 96 I CB 2.180 40.326 38.000 0.243 0.000 1.265 96 I HN 0.715 nan 8.210 nan 0.000 0.463 97 A N 2.921 126.028 122.820 0.478 0.000 2.386 97 A HA 0.950 5.196 4.320 -0.124 0.000 0.311 97 A C -1.153 176.567 177.584 0.227 0.000 1.068 97 A CA -0.586 51.600 52.037 0.248 0.000 0.743 97 A CB 1.498 20.598 19.000 0.167 0.000 1.258 97 A HN 0.708 nan 8.150 nan 0.000 0.429 98 L N 1.358 122.627 121.223 0.076 0.000 2.434 98 L HA 0.519 4.784 4.340 -0.124 0.000 0.260 98 L C -0.196 176.676 176.870 0.002 0.000 0.983 98 L CA -0.805 54.026 54.840 -0.016 0.000 0.820 98 L CB 2.481 44.504 42.059 -0.061 0.000 1.361 98 L HN 0.880 nan 8.230 nan 0.000 0.410 99 R N 0.992 121.487 120.500 -0.008 0.000 2.491 99 R HA 0.199 4.464 4.340 -0.124 0.000 0.283 99 R C -0.242 176.066 176.300 0.013 0.000 1.072 99 R CA -0.599 55.515 56.100 0.025 0.000 1.048 99 R CB 0.557 30.873 30.300 0.027 0.000 0.983 99 R HN 0.476 nan 8.270 nan 0.000 0.450 100 E N 1.950 122.170 120.200 0.033 0.000 2.442 100 E HA -0.197 4.079 4.350 -0.124 0.000 0.262 100 E C 0.085 176.694 176.600 0.015 0.000 1.004 100 E CA 0.358 56.773 56.400 0.024 0.000 0.928 100 E CB 0.282 30.004 29.700 0.036 0.000 0.937 100 E HN 0.630 nan 8.360 nan 0.000 0.446 101 N N 1.003 119.708 118.700 0.008 0.000 2.811 101 N HA -0.186 4.479 4.740 -0.124 0.000 0.211 101 N C -0.734 174.774 175.510 -0.004 0.000 0.990 101 N CA 1.335 54.388 53.050 0.005 0.000 1.362 101 N CB -0.705 37.787 38.487 0.008 0.000 0.940 101 N HN 0.494 nan 8.380 nan 0.000 0.572 102 R N 2.518 123.011 120.500 -0.012 0.000 2.438 102 R HA 0.302 4.567 4.340 -0.124 0.000 0.287 102 R C 0.647 176.922 176.300 -0.041 0.000 1.077 102 R CA 0.151 56.234 56.100 -0.028 0.000 1.034 102 R CB 0.963 31.238 30.300 -0.043 0.000 0.993 102 R HN 0.433 nan 8.270 nan 0.000 0.459 108 E N 1.842 122.116 120.200 0.124 0.000 2.434 108 E HA 0.331 4.606 4.350 -0.124 0.000 0.243 108 E C -1.212 175.472 176.600 0.141 0.000 1.250 108 E CA 0.373 56.877 56.400 0.174 0.000 1.568 108 E CB 0.074 29.830 29.700 0.093 0.000 1.435 108 E HN 0.484 nan 8.360 nan 0.000 0.432 109 D N -0.624 119.809 120.400 0.054 0.000 3.123 109 D HA 0.052 4.617 4.640 -0.124 0.000 0.305 109 D C -0.388 175.791 176.300 -0.203 0.000 1.373 109 D CA -0.444 53.516 54.000 -0.067 0.000 0.889 109 D CB 0.109 40.853 40.800 -0.093 0.000 1.070 109 D HN 0.114 nan 8.370 nan 0.000 0.494 110 H N 0.607 119.716 119.070 0.064 0.000 2.539 110 H HA 0.600 5.080 4.556 -0.127 0.000 0.332 110 H C -0.465 174.921 175.328 0.097 0.000 1.031 110 H CA -1.088 55.017 56.048 0.095 0.000 1.206 110 H CB 1.858 31.689 29.762 0.115 0.000 1.446 110 H HN 0.312 nan 8.280 nan 0.000 0.496 111 A N 2.844 125.790 122.820 0.211 0.000 2.328 111 A HA 0.575 4.821 4.320 -0.124 0.000 0.284 111 A C 0.925 178.640 177.584 0.218 0.000 1.160 111 A CA 0.360 52.501 52.037 0.173 0.000 0.818 111 A CB 0.151 19.249 19.000 0.164 0.000 1.087 111 A HN 0.995 nan 8.150 nan 0.000 0.504 112 G N 1.323 110.111 108.800 -0.020 0.000 2.752 112 G HA2 0.230 4.116 3.960 -0.124 0.000 0.234 112 G HA3 0.230 4.116 3.960 -0.124 0.000 0.234 112 G C 0.011 174.786 174.900 -0.208 0.000 1.367 112 G CA 0.200 45.114 45.100 -0.310 0.000 0.879 112 G HN 2.471 nan 8.290 nan 0.000 0.563 113 T N -2.646 111.666 114.554 -0.403 0.000 2.912 113 T HA 0.672 4.947 4.350 -0.124 0.000 0.299 113 T C -0.526 174.097 174.700 -0.128 0.000 1.052 113 T CA -0.750 61.266 62.100 -0.140 0.000 0.996 113 T CB 1.831 70.660 68.868 -0.064 0.000 1.070 113 T HN 0.839 nan 8.240 nan 0.000 0.465 114 F N 1.142 121.312 119.950 0.366 0.000 2.377 114 F HA 0.547 4.999 4.527 -0.125 0.000 0.328 114 F C 0.988 177.027 175.800 0.398 0.000 1.094 114 F CA -0.531 57.719 58.000 0.417 0.000 1.093 114 F CB 1.482 40.730 39.000 0.413 0.000 1.214 114 F HN 0.475 nan 8.300 nan 0.000 0.518 115 Q N 2.443 122.548 119.800 0.507 0.000 2.321 115 Q HA 0.449 4.714 4.340 -0.124 0.000 0.270 115 Q C -1.034 175.118 176.000 0.253 0.000 1.032 115 Q CA -0.787 55.239 55.803 0.372 0.000 0.784 115 Q CB 2.650 31.601 28.738 0.356 0.000 1.264 115 Q HN 0.521 nan 8.270 nan 0.000 0.448 116 I N 3.489 124.115 120.570 0.094 0.000 2.556 116 I HA -0.049 4.046 4.170 -0.124 0.000 0.284 116 I C 1.039 177.184 176.117 0.046 0.000 1.114 116 I CA 0.538 61.830 61.300 -0.013 0.000 1.418 116 I CB 0.426 38.379 38.000 -0.078 0.000 1.394 116 I HN 0.657 nan 8.210 nan 0.000 0.552 117 I N 3.056 123.613 120.570 -0.021 0.000 2.899 117 I HA 0.060 4.155 4.170 -0.124 0.000 0.257 117 I C 0.014 176.109 176.117 -0.036 0.000 1.115 117 I CA 0.563 61.828 61.300 -0.059 0.000 1.451 117 I CB 0.106 37.973 38.000 -0.222 0.000 1.251 117 I HN 0.486 nan 8.210 nan 0.000 0.456 118 D N 1.869 122.245 120.400 -0.041 0.000 2.454 118 D HA 0.146 4.712 4.640 -0.124 0.000 0.225 118 D C 0.523 176.818 176.300 -0.009 0.000 1.081 118 D CA -0.019 53.968 54.000 -0.022 0.000 0.864 118 D CB 1.191 41.977 40.800 -0.024 0.000 1.040 118 D HN 0.220 nan 8.370 nan 0.000 0.517 119 E N 0.972 121.170 120.200 -0.002 0.000 2.427 119 E HA -0.110 4.165 4.350 -0.124 0.000 0.196 119 E C 0.471 177.074 176.600 0.005 0.000 1.028 119 E CA 0.686 57.087 56.400 0.002 0.000 0.864 119 E CB 0.340 30.048 29.700 0.012 0.000 0.813 119 E HN 0.406 nan 8.360 nan 0.000 0.514 120 E N 0.532 120.734 120.200 0.004 0.000 2.481 120 E HA -0.066 4.210 4.350 -0.124 0.000 0.195 120 E C 1.320 177.926 176.600 0.011 0.000 1.047 120 E CA 0.546 56.949 56.400 0.005 0.000 0.867 120 E CB 0.282 29.982 29.700 -0.000 0.000 0.858 120 E HN 0.156 nan 8.360 nan 0.000 0.513 121 E N -0.413 119.800 120.200 0.020 0.000 2.406 121 E HA 0.074 4.349 4.350 -0.124 0.000 0.204 121 E C 0.719 177.372 176.600 0.087 0.000 0.820 121 E CA 0.851 57.282 56.400 0.051 0.000 1.136 121 E CB 0.440 30.168 29.700 0.047 0.000 1.129 121 E HN 0.233 nan 8.360 nan 0.000 0.530 122 T N -0.121 114.465 114.554 0.054 0.000 2.924 122 T HA 0.673 4.948 4.350 -0.124 0.000 0.291 122 T C -0.276 174.396 174.700 -0.047 0.000 1.045 122 T CA -0.811 61.313 62.100 0.040 0.000 1.015 122 T CB 2.517 71.413 68.868 0.047 0.000 1.103 122 T HN 0.054 nan 8.240 nan 0.000 0.496 123 Q N 0.472 120.205 119.800 -0.111 0.000 2.575 123 Q HA 0.538 4.803 4.340 -0.124 0.000 0.290 123 Q C -1.691 174.200 176.000 -0.182 0.000 0.963 123 Q CA -1.113 54.618 55.803 -0.119 0.000 0.783 123 Q CB 0.976 29.693 28.738 -0.036 0.000 1.467 123 Q HN 0.605 nan 8.270 nan 0.000 0.402 124 F N 1.377 121.317 119.950 -0.017 0.000 2.484 124 F HA 0.253 4.705 4.527 -0.125 0.000 0.360 124 F C 0.834 176.600 175.800 -0.057 0.000 1.101 124 F CA -0.477 57.504 58.000 -0.032 0.000 1.251 124 F CB 1.084 40.086 39.000 0.003 0.000 1.132 124 F HN 0.461 nan 8.300 nan 0.000 0.570 125 M N 3.344 123.021 119.600 0.128 0.000 2.184 125 M HA 0.036 4.442 4.480 -0.124 0.000 0.351 125 M C 1.139 177.460 176.300 0.035 0.000 1.395 125 M CA -0.132 55.182 55.300 0.024 0.000 1.117 125 M CB 0.807 33.386 32.600 -0.035 0.000 1.708 125 M HN 0.820 nan 8.290 nan 0.000 0.468 126 S N 2.639 118.350 115.700 0.019 0.000 2.474 126 S HA -0.122 4.274 4.470 -0.124 0.000 0.235 126 S C 0.861 175.455 174.600 -0.010 0.000 0.997 126 S CA 1.441 59.646 58.200 0.008 0.000 0.949 126 S CB -0.580 62.624 63.200 0.006 0.000 0.766 126 S HN 0.880 nan 8.310 nan 0.000 0.517 127 N N 0.022 118.712 118.700 -0.018 0.000 2.333 127 N HA 0.137 4.803 4.740 -0.124 0.000 0.178 127 N C 0.089 175.581 175.510 -0.029 0.000 1.018 127 N CA 0.767 53.801 53.050 -0.026 0.000 0.882 127 N CB 0.075 38.541 38.487 -0.035 0.000 0.984 127 N HN 0.406 nan 8.380 nan 0.000 0.434 128 c N 1.225 119.808 118.600 -0.028 0.000 2.919 128 c HA 0.331 4.827 4.570 -0.124 0.000 0.337 128 c C -1.762 172.315 174.090 -0.022 0.000 1.039 128 c CA -1.583 54.725 56.329 -0.034 0.000 1.373 128 c CB 0.854 43.340 42.510 -0.040 0.000 1.843 128 c HN 0.250 nan 8.230 nan 0.000 0.493 129 P HA -0.082 nan 4.420 nan 0.000 0.222 129 P C 1.306 178.558 177.300 -0.080 0.000 1.147 129 P CA 1.200 64.258 63.100 -0.070 0.000 0.790 129 P CB 0.261 31.884 31.700 -0.128 0.000 0.780 130 V N -0.998 118.871 119.914 -0.076 0.000 3.510 130 V HA 0.191 4.236 4.120 -0.124 0.000 0.270 130 V C 0.905 177.074 176.094 0.125 0.000 1.201 130 V CA 0.611 62.882 62.300 -0.047 0.000 1.166 130 V CB -1.097 30.540 31.823 -0.309 0.000 0.825 130 V HN 0.053 nan 8.190 nan 0.000 0.484 131 A N -0.484 122.402 122.820 0.111 0.000 2.325 131 A HA 0.709 4.955 4.320 -0.124 0.000 0.333 131 A C -0.715 176.908 177.584 0.064 0.000 1.155 131 A CA -0.373 51.700 52.037 0.059 0.000 0.814 131 A CB 1.678 20.664 19.000 -0.025 0.000 1.206 131 A HN 0.085 nan 8.150 nan 0.000 0.482 132 V N 1.349 121.162 119.914 -0.168 0.000 2.472 132 V HA 0.709 4.754 4.120 -0.124 0.000 0.290 132 V C 0.485 176.330 176.094 -0.415 0.000 1.037 132 V CA 0.042 62.165 62.300 -0.295 0.000 0.908 132 V CB 1.554 33.109 31.823 -0.445 0.000 0.985 132 V HN 1.082 nan 8.190 nan 0.000 0.454 133 T N 2.806 117.055 114.554 -0.508 0.000 2.841 133 T HA 0.472 4.747 4.350 -0.124 0.000 0.296 133 T C -0.780 173.517 174.700 -0.672 0.000 1.166 133 T CA -0.729 60.824 62.100 -0.911 0.000 1.007 133 T CB 1.597 70.154 68.868 -0.518 0.000 1.253 133 T HN 0.867 nan 8.240 nan 0.000 0.511 134 E N 0.888 120.678 120.200 -0.684 0.000 2.436 134 E HA 0.253 4.528 4.350 -0.124 0.000 0.262 134 E C 0.777 177.334 176.600 -0.070 0.000 1.063 134 E CA 0.217 56.561 56.400 -0.094 0.000 0.944 134 E CB 0.429 30.155 29.700 0.043 0.000 0.950 134 E HN 0.525 nan 8.360 nan 0.000 0.444 135 S N 0.891 116.593 115.700 0.003 0.000 2.511 135 S HA 0.118 4.513 4.470 -0.124 0.000 0.214 135 S C 0.209 174.810 174.600 0.002 0.000 0.997 135 S CA -0.185 58.010 58.200 -0.008 0.000 0.908 135 S CB 0.186 63.386 63.200 -0.001 0.000 0.803 135 S HN 0.491 nan 8.310 nan 0.000 0.504 136 T N 3.335 117.900 114.554 0.018 0.000 2.933 136 T HA 0.481 4.756 4.350 -0.124 0.000 0.305 136 T C -2.968 171.751 174.700 0.031 0.000 1.092 136 T CA -1.242 60.867 62.100 0.016 0.000 1.008 136 T CB 2.298 71.174 68.868 0.012 0.000 1.102 136 T HN -0.142 nan 8.240 nan 0.000 0.469 137 P HA 0.082 nan 4.420 nan 0.000 0.258 137 P C 0.189 177.514 177.300 0.042 0.000 1.403 137 P CA -0.222 62.904 63.100 0.043 0.000 0.826 137 P CB 0.191 31.910 31.700 0.032 0.000 1.414 138 R N 1.247 121.761 120.500 0.022 0.000 2.539 138 R HA 0.180 4.445 4.340 -0.124 0.000 0.275 138 R C 0.160 176.451 176.300 -0.014 0.000 1.077 138 R CA -0.505 55.594 56.100 -0.002 0.000 1.097 138 R CB 0.556 30.845 30.300 -0.018 0.000 1.018 138 R HN 0.009 nan 8.270 nan 0.000 0.483 139 R N 2.821 123.294 120.500 -0.044 0.000 2.566 139 R HA -0.025 4.240 4.340 -0.124 0.000 0.273 139 R C -0.159 176.056 176.300 -0.140 0.000 0.981 139 R CA 0.926 56.982 56.100 -0.074 0.000 1.091 139 R CB 0.339 30.518 30.300 -0.201 0.000 0.924 139 R HN 0.568 nan 8.270 nan 0.000 0.411 140 R N 0.541 120.885 120.500 -0.259 0.000 2.774 140 R HA 0.238 4.503 4.340 -0.124 0.000 0.272 140 R C 0.293 176.292 176.300 -0.502 0.000 1.000 140 R CA -0.656 55.192 56.100 -0.420 0.000 0.906 140 R CB 1.799 31.740 30.300 -0.599 0.000 1.227 140 R HN 0.741 nan 8.270 nan 0.000 0.468 141 T N -2.510 111.866 114.554 -0.297 0.000 2.975 141 T HA 0.245 4.520 4.350 -0.124 0.000 0.257 141 T C 0.645 175.354 174.700 0.014 0.000 1.003 141 T CA -0.082 61.956 62.100 -0.104 0.000 0.932 141 T CB 0.581 69.448 68.868 -0.001 0.000 1.087 141 T HN 0.475 nan 8.240 nan 0.000 0.512 142 R N -0.064 120.398 120.500 -0.063 0.000 2.698 142 R HA 0.700 4.965 4.340 -0.124 0.000 0.275 142 R C -2.078 174.247 176.300 0.042 0.000 1.001 142 R CA -0.883 55.256 56.100 0.065 0.000 0.896 142 R CB 1.664 31.980 30.300 0.027 0.000 1.218 142 R HN 0.160 nan 8.270 nan 0.000 0.462 143 I N 3.031 123.645 120.570 0.072 0.000 2.827 143 I HA 0.266 4.361 4.170 -0.124 0.000 0.298 143 I C -1.230 174.836 176.117 -0.084 0.000 1.235 143 I CA -0.479 60.799 61.300 -0.037 0.000 1.021 143 I CB 2.289 40.177 38.000 -0.187 0.000 1.259 143 I HN 0.756 nan 8.210 nan 0.000 0.427 144 Q N 4.748 124.497 119.800 -0.084 0.000 2.345 144 Q HA 0.846 5.111 4.340 -0.124 0.000 0.275 144 Q C -2.186 173.763 176.000 -0.085 0.000 1.063 144 Q CA -0.760 54.992 55.803 -0.086 0.000 0.819 144 Q CB 3.363 32.042 28.738 -0.099 0.000 1.356 144 Q HN 0.357 nan 8.270 nan 0.000 0.418 145 V N 3.094 122.982 119.914 -0.043 0.000 3.012 145 V HA 0.553 4.598 4.120 -0.124 0.000 0.307 145 V C -1.556 174.639 176.094 0.168 0.000 1.166 145 V CA -0.714 61.605 62.300 0.032 0.000 0.974 145 V CB 2.248 34.117 31.823 0.077 0.000 1.040 145 V HN 0.869 nan 8.190 nan 0.000 0.428 146 F N 3.899 123.998 119.950 0.249 0.000 2.389 146 F HA 0.451 4.904 4.527 -0.125 0.000 0.337 146 F C -0.398 175.673 175.800 0.451 0.000 1.112 146 F CA -0.053 58.115 58.000 0.281 0.000 1.192 146 F CB 1.156 40.257 39.000 0.168 0.000 1.185 146 F HN 0.639 nan 8.300 nan 0.000 0.552 147 W N 5.770 127.303 121.300 0.388 0.000 2.957 147 W HA 0.641 5.234 4.660 -0.113 0.000 0.336 147 W C -2.020 174.521 176.519 0.036 0.000 1.087 147 W CA -0.921 56.449 57.345 0.041 0.000 1.235 147 W CB 0.959 30.359 29.460 -0.099 0.000 1.399 147 W HN 0.234 nan 8.180 nan 0.000 0.480 148 I N 5.724 125.830 120.570 -0.773 0.000 2.359 148 I HA 0.539 4.634 4.170 -0.124 0.000 0.294 148 I C 0.741 176.087 176.117 -1.285 0.000 0.987 148 I CA -1.035 59.825 61.300 -0.732 0.000 1.225 148 I CB 1.414 39.157 38.000 -0.428 0.000 1.366 148 I HN 0.596 nan 8.210 nan 0.000 0.466 149 A N 8.591 130.859 122.820 -0.919 0.000 2.425 149 A HA 0.485 4.730 4.320 -0.124 0.000 0.249 149 A C -2.270 174.967 177.584 -0.578 0.000 1.084 149 A CA -1.038 50.437 52.037 -0.936 0.000 0.781 149 A CB -0.439 18.405 19.000 -0.259 0.000 1.019 149 A HN 0.460 nan 8.150 nan 0.000 0.490 150 P HA 0.306 nan 4.420 nan 0.000 0.274 150 P C -2.710 174.550 177.300 -0.067 0.000 1.246 150 P CA -1.556 61.400 63.100 -0.240 0.000 0.795 150 P CB -0.404 31.202 31.700 -0.157 0.000 1.006 151 P HA -0.024 nan 4.420 nan 0.000 0.269 151 P C -0.244 177.116 177.300 0.100 0.000 1.211 151 P CA 0.364 63.483 63.100 0.031 0.000 0.781 151 P CB -0.064 31.645 31.700 0.015 0.000 0.877 152 A N 2.347 125.223 122.820 0.093 0.000 2.537 152 A HA 0.391 4.636 4.320 -0.124 0.000 0.260 152 A C 1.304 178.941 177.584 0.088 0.000 1.082 152 A CA 0.793 52.892 52.037 0.104 0.000 0.765 152 A CB -1.657 17.381 19.000 0.064 0.000 1.019 152 A HN 0.896 nan 8.150 nan 0.000 0.507 153 G N 2.388 111.252 108.800 0.107 0.000 2.207 153 G HA2 -0.162 3.723 3.960 -0.124 0.000 0.216 153 G HA3 -0.162 3.723 3.960 -0.124 0.000 0.216 153 G C 0.421 175.385 174.900 0.106 0.000 1.053 153 G CA 0.358 45.507 45.100 0.082 0.000 0.764 153 G HN 1.086 nan 8.290 nan 0.000 0.495 154 T N 0.080 114.740 114.554 0.176 0.000 3.107 154 T HA 0.476 4.751 4.350 -0.124 0.000 0.249 154 T C 1.972 176.783 174.700 0.185 0.000 1.096 154 T CA 1.508 63.708 62.100 0.166 0.000 1.012 154 T CB 0.192 69.153 68.868 0.156 0.000 0.977 154 T HN 2.171 nan 8.240 nan 0.000 0.527 155 G N 0.913 109.828 108.800 0.192 0.000 2.525 155 G HA2 -0.258 3.627 3.960 -0.124 0.000 0.248 155 G HA3 -0.258 3.627 3.960 -0.124 0.000 0.248 155 G C -0.020 175.022 174.900 0.236 0.000 1.238 155 G CA -0.391 44.799 45.100 0.151 0.000 0.926 155 G HN 0.528 nan 8.290 nan 0.000 0.574 156 c N -0.216 118.486 118.600 0.170 0.000 2.466 156 c HA 0.677 5.173 4.570 -0.124 0.000 0.379 156 c C 0.774 174.969 174.090 0.175 0.000 1.251 156 c CA -0.251 56.191 56.329 0.188 0.000 2.263 156 c CB 0.679 43.251 42.510 0.103 0.000 2.511 156 c HN 0.737 nan 8.230 nan 0.000 0.573 157 V N 4.054 124.075 119.914 0.178 0.000 2.531 157 V HA 0.481 4.526 4.120 -0.124 0.000 0.301 157 V C -0.448 175.635 176.094 -0.018 0.000 1.034 157 V CA -0.274 62.072 62.300 0.077 0.000 0.865 157 V CB 1.527 33.389 31.823 0.065 0.000 0.995 157 V HN 0.663 nan 8.190 nan 0.000 0.424 158 I N 5.484 126.034 120.570 -0.032 0.000 2.354 158 I HA 0.462 4.557 4.170 -0.124 0.000 0.292 158 I C -0.421 175.645 176.117 -0.085 0.000 0.989 158 I CA -0.172 61.095 61.300 -0.054 0.000 1.188 158 I CB 1.480 39.472 38.000 -0.013 0.000 1.342 158 I HN 0.369 nan 8.210 nan 0.000 0.457 159 L N 7.108 128.253 121.223 -0.131 0.000 2.282 159 L HA 0.525 4.790 4.340 -0.124 0.000 0.288 159 L C -0.288 176.569 176.870 -0.022 0.000 1.033 159 L CA -0.481 54.302 54.840 -0.096 0.000 0.807 159 L CB 0.685 42.626 42.059 -0.197 0.000 1.209 159 L HN 0.521 nan 8.230 nan 0.000 0.423 160 K N 2.720 123.137 120.400 0.027 0.000 2.324 160 K HA 0.869 5.114 4.320 -0.124 0.000 0.253 160 K C -0.879 175.746 176.600 0.042 0.000 0.932 160 K CA -0.588 55.721 56.287 0.037 0.000 0.799 160 K CB 2.501 35.035 32.500 0.056 0.000 1.154 160 K HN 0.604 nan 8.250 nan 0.000 0.425 161 A N 1.054 123.894 122.820 0.033 0.000 2.380 161 A HA 0.736 4.981 4.320 -0.124 0.000 0.315 161 A C -0.737 176.875 177.584 0.046 0.000 1.101 161 A CA -0.673 51.384 52.037 0.033 0.000 0.771 161 A CB 1.514 20.498 19.000 -0.027 0.000 1.287 161 A HN 0.682 nan 8.150 nan 0.000 0.436 162 S N 0.879 116.609 115.700 0.050 0.000 2.600 162 S HA 0.850 5.245 4.470 -0.124 0.000 0.300 162 S C -0.858 173.726 174.600 -0.026 0.000 1.087 162 S CA -0.577 57.656 58.200 0.054 0.000 0.965 162 S CB 1.275 64.515 63.200 0.067 0.000 1.089 162 S HN 0.623 nan 8.310 nan 0.000 0.496 163 I N 2.151 122.682 120.570 -0.065 0.000 2.534 163 I HA 0.431 4.527 4.170 -0.124 0.000 0.288 163 I C -1.165 174.875 176.117 -0.127 0.000 1.077 163 I CA -0.703 60.455 61.300 -0.235 0.000 1.051 163 I CB 1.914 39.536 38.000 -0.630 0.000 1.234 163 I HN 0.669 nan 8.210 nan 0.000 0.425 164 V N 7.468 127.336 119.914 -0.076 0.000 2.409 164 V HA 0.352 4.398 4.120 -0.124 0.000 0.291 164 V C 0.436 176.546 176.094 0.026 0.000 1.020 164 V CA 0.071 62.343 62.300 -0.047 0.000 0.848 164 V CB 1.928 33.734 31.823 -0.028 0.000 0.990 164 V HN 0.945 nan 8.190 nan 0.000 0.430 165 Q N 4.363 124.176 119.800 0.022 0.000 2.240 165 Q HA 0.115 4.380 4.340 -0.124 0.000 0.194 165 Q C 1.223 177.268 176.000 0.075 0.000 0.982 165 Q CA 0.872 56.710 55.803 0.059 0.000 0.842 165 Q CB 0.337 29.130 28.738 0.092 0.000 0.941 165 Q HN 0.766 nan 8.270 nan 0.000 0.516 166 K N -0.369 120.061 120.400 0.051 0.000 3.533 166 K HA 0.196 4.441 4.320 -0.124 0.000 0.215 166 K C 1.780 178.397 176.600 0.029 0.000 1.143 166 K CA 0.624 56.954 56.287 0.073 0.000 1.479 166 K CB -0.020 32.527 32.500 0.079 0.000 2.075 166 K HN -0.072 nan 8.250 nan 0.000 0.476 167 R N 0.249 120.747 120.500 -0.003 0.000 2.156 167 R HA 0.283 4.548 4.340 -0.124 0.000 0.207 167 R C 0.175 176.424 176.300 -0.085 0.000 1.040 167 R CA 0.096 56.179 56.100 -0.028 0.000 1.013 167 R CB 0.026 30.314 30.300 -0.020 0.000 0.931 167 R HN 0.237 nan 8.270 nan 0.000 0.465 168 I N 2.637 123.114 120.570 -0.154 0.000 2.496 168 I HA 0.112 4.208 4.170 -0.124 0.000 0.285 168 I C 0.363 176.234 176.117 -0.411 0.000 1.080 168 I CA -0.186 60.922 61.300 -0.319 0.000 1.404 168 I CB 0.529 38.227 38.000 -0.504 0.000 1.403 168 I HN 0.014 nan 8.210 nan 0.000 0.539 169 I N 7.215 127.595 120.570 -0.316 0.000 2.304 169 I HA 0.232 4.327 4.170 -0.124 0.000 0.291 169 I C -0.436 175.561 176.117 -0.200 0.000 1.018 169 I CA -0.417 60.759 61.300 -0.207 0.000 1.260 169 I CB 0.301 38.271 38.000 -0.050 0.000 1.390 169 I HN 0.356 nan 8.210 nan 0.000 0.475 170 Y N 6.821 127.143 120.300 0.036 0.000 2.352 170 Y HA 0.622 5.126 4.550 -0.077 0.000 0.326 170 Y C 0.028 175.994 175.900 0.110 0.000 1.166 170 Y CA -0.656 57.452 58.100 0.014 0.000 1.182 170 Y CB 1.330 39.763 38.460 -0.044 0.000 1.216 170 Y HN 0.509 nan 8.280 nan 0.000 0.474 171 F N -0.381 119.650 119.950 0.134 0.000 2.779 171 F HA 0.775 5.282 4.527 -0.034 0.000 0.316 171 F C -1.778 174.048 175.800 0.044 0.000 1.164 171 F CA -1.196 56.837 58.000 0.054 0.000 0.924 171 F CB 1.717 40.730 39.000 0.022 0.000 1.348 171 F HN 0.509 nan 8.300 nan 0.000 0.467 172 Q N -0.510 119.402 119.800 0.187 0.000 2.756 172 Q HA 0.377 4.643 4.340 -0.124 0.000 0.295 172 Q C -1.770 174.306 176.000 0.127 0.000 0.903 172 Q CA -0.850 54.977 55.803 0.040 0.000 0.768 172 Q CB 2.236 30.948 28.738 -0.043 0.000 1.472 172 Q HN 0.571 nan 8.270 nan 0.000 0.416 173 D N -0.043 120.395 120.400 0.064 0.000 2.394 173 D HA 0.112 4.678 4.640 -0.124 0.000 0.226 173 D C -0.483 175.825 176.300 0.013 0.000 0.990 173 D CA 0.808 54.840 54.000 0.053 0.000 0.902 173 D CB 0.812 41.642 40.800 0.049 0.000 1.038 173 D HN 0.455 nan 8.370 nan 0.000 0.499 174 E N -0.238 119.949 120.200 -0.022 0.000 2.238 174 E HA 0.560 4.836 4.350 -0.124 0.000 0.267 174 E C -0.071 176.473 176.600 -0.093 0.000 0.887 174 E CA -0.676 55.693 56.400 -0.051 0.000 0.769 174 E CB 2.743 32.401 29.700 -0.069 0.000 1.187 174 E HN 0.125 nan 8.360 nan 0.000 0.416 175 G N 0.410 109.153 108.800 -0.095 0.000 2.293 175 G HA2 -0.172 3.713 3.960 -0.124 0.000 0.282 175 G HA3 -0.172 3.713 3.960 -0.124 0.000 0.282 175 G C 0.454 175.385 174.900 0.053 0.000 1.299 175 G CA -0.120 44.899 45.100 -0.134 0.000 1.018 175 G HN 0.536 nan 8.290 nan 0.000 0.478 176 S N -0.770 115.025 115.700 0.158 0.000 2.474 176 S HA 0.065 4.460 4.470 -0.124 0.000 0.235 176 S C 1.966 176.619 174.600 0.089 0.000 0.997 176 S CA 1.556 59.873 58.200 0.196 0.000 0.949 176 S CB -0.197 63.132 63.200 0.215 0.000 0.766 176 S HN 0.735 nan 8.310 nan 0.000 0.517 177 L N 1.393 122.650 121.223 0.057 0.000 2.653 177 L HA 0.322 4.588 4.340 -0.124 0.000 0.232 177 L C -0.013 176.870 176.870 0.021 0.000 1.169 177 L CA 0.034 54.891 54.840 0.027 0.000 0.951 177 L CB -0.087 41.986 42.059 0.024 0.000 1.181 177 L HN 0.183 nan 8.230 nan 0.000 0.460 178 T N -0.228 114.342 114.554 0.026 0.000 2.928 178 T HA 0.393 4.669 4.350 -0.124 0.000 0.296 178 T C -0.792 173.914 174.700 0.010 0.000 1.000 178 T CA -0.619 61.489 62.100 0.014 0.000 0.989 178 T CB 2.363 71.240 68.868 0.015 0.000 1.005 178 T HN -0.141 nan 8.240 nan 0.000 0.442 179 K N 3.135 123.523 120.400 -0.020 0.000 2.545 179 K HA 0.411 4.656 4.320 -0.124 0.000 0.252 179 K C -0.919 175.648 176.600 -0.055 0.000 0.948 179 K CA -0.644 55.623 56.287 -0.034 0.000 0.827 179 K CB 0.689 33.153 32.500 -0.059 0.000 1.128 179 K HN 0.353 nan 8.250 nan 0.000 0.429 180 K N 4.561 124.948 120.400 -0.021 0.000 2.227 180 K HA 0.404 4.649 4.320 -0.124 0.000 0.280 180 K C -0.616 175.989 176.600 0.009 0.000 1.041 180 K CA -0.569 55.714 56.287 -0.007 0.000 0.905 180 K CB 1.121 33.631 32.500 0.017 0.000 1.068 180 K HN 0.390 nan 8.250 nan 0.000 0.470 181 L N 3.414 124.658 121.223 0.035 0.000 2.385 181 L HA 0.422 4.688 4.340 -0.124 0.000 0.273 181 L C -0.754 176.276 176.870 0.266 0.000 0.990 181 L CA -0.805 54.105 54.840 0.118 0.000 0.821 181 L CB 1.701 43.813 42.059 0.089 0.000 1.279 181 L HN 0.805 nan 8.230 nan 0.000 0.412 182 c N 0.872 119.567 118.600 0.159 0.000 2.668 182 c HA 0.630 5.125 4.570 -0.124 0.000 0.355 182 c C 1.490 175.388 174.090 -0.319 0.000 1.277 182 c CA -0.251 56.097 56.329 0.031 0.000 1.787 182 c CB 1.538 44.063 42.510 0.025 0.000 2.233 182 c HN 0.959 nan 8.230 nan 0.000 0.495 183 E N -1.051 118.873 120.200 -0.460 0.000 2.340 183 E HA 0.284 4.559 4.350 -0.124 0.000 0.194 183 E C 1.118 177.530 176.600 -0.314 0.000 0.996 183 E CA 1.212 57.199 56.400 -0.688 0.000 0.869 183 E CB -0.618 28.795 29.700 -0.477 0.000 0.835 183 E HN 0.897 nan 8.360 nan 0.000 0.493 184 Q N 0.000 119.658 119.800 -0.237 0.000 2.315 184 Q HA 0.000 4.265 4.340 -0.124 0.000 0.214 184 Q CA 0.000 55.634 55.803 -0.281 0.000 1.022 184 Q CB 0.000 28.622 28.738 -0.194 0.000 1.108 184 Q HN 0.000 nan 8.270 nan 0.000 0.481