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 1ye9_1_L DATA FIRST_RESID 75 DATA SEQUENCE SENYALTTNQ GVRIADDQNS LRAGSRGPTL LEDFILREKI THFDHERIPE DATA SEQUENCE RIVHARGSAA HGYFQPYKSL SDITKADFLS DPNKITPVFV RFSTVQGGAG DATA SEQUENCE SADTVRDIRG FATKFYTEEG IFDLVGNNTP IFFIQDAHKF PDFVHAVKPE DATA SEQUENCE PHWAIPQGQS AHDTFWDYVS LQPETLHNVM WAMSDRGIPR SYRTMEGFGI DATA SEQUENCE HTFRLINAEG KATFVRFHWK PLA 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.558 174.600 -0.069 0.000 1.055 75 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 75 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 76 E N 2.575 122.712 120.200 -0.106 0.000 2.641 76 E HA 0.313 4.663 4.350 0.000 0.000 0.224 76 E C -0.627 175.721 176.600 -0.421 0.000 0.951 76 E CA 0.161 56.415 56.400 -0.244 0.000 1.102 76 E CB -0.123 29.431 29.700 -0.244 0.000 1.091 76 E HN 0.680 nan 8.360 nan 0.000 0.507 77 N N 1.061 119.601 118.700 -0.267 0.000 2.573 77 N HA -0.240 4.500 4.740 0.000 0.000 0.280 77 N C -1.135 174.187 175.510 -0.313 0.000 1.187 77 N CA 0.315 53.227 53.050 -0.230 0.000 0.717 77 N CB -1.104 37.286 38.487 -0.161 0.000 0.899 77 N HN 0.100 nan 8.380 nan 0.000 0.546 78 Y N 0.188 120.483 120.300 -0.008 0.000 2.496 78 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 78 Y C 0.739 176.634 175.900 -0.009 0.000 1.140 78 Y CA -0.722 57.373 58.100 -0.008 0.000 1.166 78 Y CB 1.029 39.483 38.460 -0.009 0.000 1.249 78 Y HN 0.378 nan 8.280 nan 0.000 0.479 79 A N 1.878 124.808 122.820 0.183 0.000 2.425 79 A HA 0.377 4.697 4.320 0.000 0.000 0.249 79 A C -0.696 176.930 177.584 0.070 0.000 1.084 79 A CA -0.450 51.642 52.037 0.091 0.000 0.781 79 A CB -0.029 19.011 19.000 0.066 0.000 1.019 79 A HN 0.680 nan 8.150 nan 0.000 0.490 80 L N 3.198 124.445 121.223 0.040 0.000 2.418 80 L HA 0.490 4.830 4.340 0.000 0.000 0.274 80 L C 0.670 177.543 176.870 0.005 0.000 1.135 80 L CA 1.246 56.096 54.840 0.016 0.000 0.870 80 L CB 0.142 42.203 42.059 0.004 0.000 1.154 80 L HN 0.935 nan 8.230 nan 0.000 0.462 81 T N 0.289 114.839 114.554 -0.006 0.000 2.804 81 T HA 0.676 5.026 4.350 0.000 0.000 0.290 81 T C 0.031 174.723 174.700 -0.013 0.000 1.099 81 T CA -0.232 61.864 62.100 -0.005 0.000 1.011 81 T CB 1.066 69.931 68.868 -0.003 0.000 1.291 81 T HN 0.718 nan 8.240 nan 0.000 0.523 82 T N 0.046 114.605 114.554 0.008 0.000 2.882 82 T HA 0.294 4.644 4.350 0.000 0.000 0.287 82 T C 1.049 175.755 174.700 0.009 0.000 1.014 82 T CA -0.813 61.298 62.100 0.019 0.000 1.049 82 T CB 0.191 69.111 68.868 0.088 0.000 1.001 82 T HN 0.562 nan 8.240 nan 0.000 0.525 83 N N 0.809 119.511 118.700 0.003 0.000 2.588 83 N HA -0.100 4.640 4.740 0.000 0.000 0.190 83 N C 1.206 176.721 175.510 0.008 0.000 1.094 83 N CA 0.634 53.678 53.050 -0.010 0.000 0.921 83 N CB -0.124 38.359 38.487 -0.006 0.000 0.959 83 N HN 0.575 nan 8.380 nan 0.000 0.448 84 Q N -0.486 119.334 119.800 0.033 0.000 2.280 84 Q HA 0.181 4.521 4.340 0.000 0.000 0.201 84 Q C 0.663 176.677 176.000 0.022 0.000 0.890 84 Q CA -0.072 55.750 55.803 0.032 0.000 0.947 84 Q CB 0.325 29.094 28.738 0.053 0.000 1.081 84 Q HN 0.366 nan 8.270 nan 0.000 0.502 85 G N 0.809 109.617 108.800 0.013 0.000 2.198 85 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 85 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 85 G C -0.054 174.861 174.900 0.025 0.000 1.042 85 G CA 0.210 45.313 45.100 0.005 0.000 0.791 85 G HN 0.221 nan 8.290 nan 0.000 0.502 86 V N 0.694 120.638 119.914 0.051 0.000 2.370 86 V HA 0.404 4.524 4.120 0.000 0.000 0.279 86 V C 1.182 177.307 176.094 0.052 0.000 1.029 86 V CA -0.743 61.601 62.300 0.073 0.000 0.870 86 V CB 1.279 33.191 31.823 0.148 0.000 0.984 86 V HN 0.454 nan 8.190 nan 0.000 0.451 87 R N 4.289 124.814 120.500 0.042 0.000 2.489 87 R HA 0.383 4.723 4.340 0.000 0.000 0.287 87 R C -0.440 175.873 176.300 0.021 0.000 1.053 87 R CA -0.008 56.109 56.100 0.028 0.000 1.036 87 R CB 0.558 30.875 30.300 0.028 0.000 0.966 87 R HN 0.582 nan 8.270 nan 0.000 0.432 88 I N 2.098 122.669 120.570 0.002 0.000 2.396 88 I HA 0.125 4.296 4.170 0.000 0.000 0.292 88 I C 0.866 176.974 176.117 -0.015 0.000 0.999 88 I CA 0.119 61.407 61.300 -0.020 0.000 1.310 88 I CB 1.875 39.850 38.000 -0.041 0.000 1.404 88 I HN 0.791 nan 8.210 nan 0.000 0.496 89 A N 4.092 126.900 122.820 -0.020 0.000 1.909 89 A HA 0.067 4.387 4.320 0.000 0.000 0.209 89 A C 0.560 178.132 177.584 -0.020 0.000 1.247 89 A CA 0.650 52.680 52.037 -0.013 0.000 0.660 89 A CB 0.111 19.107 19.000 -0.006 0.000 0.910 89 A HN 0.644 nan 8.150 nan 0.000 0.465 90 D N -0.174 120.208 120.400 -0.031 0.000 2.425 90 D HA 0.400 5.041 4.640 0.000 0.000 0.240 90 D C -1.515 174.756 176.300 -0.047 0.000 1.080 90 D CA -0.304 53.676 54.000 -0.034 0.000 0.836 90 D CB 1.448 42.230 40.800 -0.031 0.000 1.125 90 D HN 0.116 nan 8.370 nan 0.000 0.525 91 D N 2.408 122.783 120.400 -0.043 0.000 2.643 91 D HA 0.089 4.729 4.640 0.000 0.000 0.244 91 D C 0.298 176.570 176.300 -0.046 0.000 1.257 91 D CA 0.045 54.015 54.000 -0.050 0.000 0.831 91 D CB 0.425 41.198 40.800 -0.044 0.000 1.043 91 D HN 0.175 nan 8.370 nan 0.000 0.488 92 Q N -0.599 119.175 119.800 -0.042 0.000 2.245 92 Q HA 0.292 4.632 4.340 0.000 0.000 0.236 92 Q C -0.274 175.702 176.000 -0.039 0.000 0.842 92 Q CA 0.192 55.971 55.803 -0.039 0.000 0.945 92 Q CB 0.792 29.512 28.738 -0.030 0.000 1.122 92 Q HN 0.213 nan 8.270 nan 0.000 0.506 93 N N 0.326 119.001 118.700 -0.042 0.000 2.277 93 N HA 0.308 5.048 4.740 0.000 0.000 0.286 93 N C -0.917 174.566 175.510 -0.045 0.000 1.140 93 N CA -0.267 52.760 53.050 -0.038 0.000 0.799 93 N CB 1.960 40.429 38.487 -0.029 0.000 1.596 93 N HN -0.159 nan 8.380 nan 0.000 0.473 94 S N 0.598 116.275 115.700 -0.039 0.000 2.603 94 S HA 0.251 4.721 4.470 0.000 0.000 0.268 94 S C 0.307 174.889 174.600 -0.030 0.000 1.317 94 S CA -0.668 57.509 58.200 -0.038 0.000 1.012 94 S CB 0.756 63.940 63.200 -0.027 0.000 0.926 94 S HN 0.473 nan 8.310 nan 0.000 0.539 95 L N 3.005 124.211 121.223 -0.029 0.000 2.315 95 L HA 0.384 4.724 4.340 0.000 0.000 0.283 95 L C 0.110 176.978 176.870 -0.003 0.000 1.089 95 L CA 0.164 54.995 54.840 -0.015 0.000 0.833 95 L CB -0.178 41.876 42.059 -0.009 0.000 1.170 95 L HN 0.742 nan 8.230 nan 0.000 0.442 96 R N 4.272 124.771 120.500 -0.002 0.000 2.912 96 R HA 0.885 5.225 4.340 0.000 0.000 0.262 96 R C -1.002 175.301 176.300 0.005 0.000 1.057 96 R CA -0.906 55.196 56.100 0.002 0.000 0.981 96 R CB 1.062 31.361 30.300 -0.001 0.000 1.201 96 R HN 0.567 nan 8.270 nan 0.000 0.484 97 A N 1.151 123.974 122.820 0.006 0.000 2.415 97 A HA 0.566 4.886 4.320 0.000 0.000 0.309 97 A C 0.590 178.176 177.584 0.004 0.000 1.356 97 A CA 0.264 52.305 52.037 0.006 0.000 0.998 97 A CB -0.793 18.212 19.000 0.008 0.000 1.145 97 A HN 1.152 nan 8.150 nan 0.000 0.545 98 G N 1.858 110.660 108.800 0.003 0.000 2.728 98 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 98 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 98 G C 0.655 175.554 174.900 -0.000 0.000 1.337 98 G CA -0.086 45.015 45.100 0.002 0.000 0.861 98 G HN 1.768 nan 8.290 nan 0.000 0.597 99 S N 0.585 116.284 115.700 -0.002 0.000 2.493 99 S HA -0.082 4.388 4.470 0.000 0.000 0.243 99 S C 1.682 176.280 174.600 -0.004 0.000 0.991 99 S CA 1.591 59.789 58.200 -0.004 0.000 0.957 99 S CB 0.122 63.320 63.200 -0.004 0.000 0.756 99 S HN 0.727 nan 8.310 nan 0.000 0.521 100 R N 0.572 121.071 120.500 -0.002 0.000 2.508 100 R HA 0.269 4.609 4.340 0.000 0.000 0.300 100 R C 0.980 177.279 176.300 -0.001 0.000 0.970 100 R CA 0.070 56.169 56.100 -0.002 0.000 1.102 100 R CB 0.734 31.033 30.300 -0.002 0.000 1.246 100 R HN 0.438 nan 8.270 nan 0.000 0.539 101 G N 1.539 110.339 108.800 -0.000 0.000 2.532 101 G HA2 0.356 4.316 3.960 0.000 0.000 0.291 101 G HA3 0.356 4.316 3.960 0.000 0.000 0.291 101 G C -2.376 172.525 174.900 0.002 0.000 1.349 101 G CA -0.831 44.270 45.100 0.001 0.000 1.038 101 G HN -0.079 nan 8.290 nan 0.000 0.518 102 P HA 0.283 nan 4.420 nan 0.000 0.276 102 P C -0.499 176.804 177.300 0.005 0.000 1.252 102 P CA -0.172 62.930 63.100 0.005 0.000 0.802 102 P CB 0.876 32.580 31.700 0.007 0.000 1.035 103 T N 1.530 116.088 114.554 0.006 0.000 2.806 103 T HA 0.374 4.724 4.350 0.000 0.000 0.290 103 T C 0.373 175.081 174.700 0.013 0.000 0.966 103 T CA -0.455 61.649 62.100 0.006 0.000 1.060 103 T CB 0.139 69.009 68.868 0.004 0.000 0.927 103 T HN 0.161 nan 8.240 nan 0.000 0.485 104 L N 3.539 124.771 121.223 0.016 0.000 2.371 104 L HA 0.287 4.627 4.340 0.000 0.000 0.272 104 L C 1.515 178.406 176.870 0.034 0.000 1.124 104 L CA -0.633 54.222 54.840 0.025 0.000 0.816 104 L CB 0.566 42.642 42.059 0.029 0.000 1.129 104 L HN 0.556 nan 8.230 nan 0.000 0.448 105 L N 2.110 123.356 121.223 0.038 0.000 2.376 105 L HA -0.134 4.206 4.340 0.000 0.000 0.219 105 L C 1.958 178.868 176.870 0.068 0.000 1.133 105 L CA 1.414 56.282 54.840 0.046 0.000 0.816 105 L CB -0.397 41.685 42.059 0.039 0.000 0.933 105 L HN 0.748 nan 8.230 nan 0.000 0.449 106 E N -1.866 118.379 120.200 0.075 0.000 2.445 106 E HA -0.050 4.300 4.350 0.000 0.000 0.189 106 E C 0.172 176.878 176.600 0.176 0.000 1.069 106 E CA 0.052 56.522 56.400 0.116 0.000 0.871 106 E CB -0.399 29.357 29.700 0.093 0.000 0.991 106 E HN 0.280 nan 8.360 nan 0.000 0.481 107 D N 1.207 121.671 120.400 0.107 0.000 2.470 107 D HA -0.030 4.610 4.640 0.000 0.000 0.226 107 D C 0.279 176.595 176.300 0.028 0.000 1.196 107 D CA -0.676 53.349 54.000 0.041 0.000 0.979 107 D CB -0.064 40.723 40.800 -0.022 0.000 1.059 107 D HN 0.286 nan 8.370 nan 0.000 0.515 108 F N 1.991 121.950 119.950 0.014 0.000 2.407 108 F HA 0.074 4.601 4.527 0.000 0.000 0.299 108 F C 1.575 177.387 175.800 0.020 0.000 1.097 108 F CA 0.172 58.182 58.000 0.018 0.000 1.422 108 F CB -0.654 38.354 39.000 0.014 0.000 1.067 108 F HN 0.188 nan 8.300 nan 0.000 0.539 109 I N 0.300 120.373 120.570 -0.828 0.000 2.233 109 I HA -0.202 3.968 4.170 0.000 0.000 0.243 109 I C 2.491 178.478 176.117 -0.218 0.000 1.093 109 I CA 1.104 62.071 61.300 -0.556 0.000 1.380 109 I CB -0.485 37.160 38.000 -0.592 0.000 1.067 109 I HN 0.287 nan 8.210 nan 0.000 0.413 110 L N 1.157 122.278 121.223 -0.171 0.000 1.970 110 L HA -0.219 4.121 4.340 0.000 0.000 0.212 110 L C 2.696 179.558 176.870 -0.012 0.000 1.071 110 L CA 1.838 56.633 54.840 -0.074 0.000 0.751 110 L CB -0.480 41.545 42.059 -0.056 0.000 0.889 110 L HN 0.034 nan 8.230 nan 0.000 0.432 111 R N -0.411 120.097 120.500 0.014 0.000 2.096 111 R HA -0.229 4.111 4.340 0.000 0.000 0.240 111 R C 2.362 178.715 176.300 0.087 0.000 1.139 111 R CA 1.938 58.076 56.100 0.064 0.000 0.952 111 R CB -0.624 29.727 30.300 0.084 0.000 0.854 111 R HN 0.564 nan 8.270 nan 0.000 0.436 112 E N 1.039 121.287 120.200 0.080 0.000 2.038 112 E HA -0.279 4.071 4.350 0.000 0.000 0.195 112 E C 1.947 178.616 176.600 0.114 0.000 1.000 112 E CA 1.502 57.964 56.400 0.103 0.000 0.803 112 E CB 0.037 29.794 29.700 0.095 0.000 0.750 112 E HN 0.178 nan 8.360 nan 0.000 0.448 113 K N 0.012 120.451 120.400 0.065 0.000 2.044 113 K HA -0.175 4.145 4.320 0.000 0.000 0.210 113 K C 2.165 178.851 176.600 0.143 0.000 1.049 113 K CA 1.576 57.907 56.287 0.073 0.000 0.927 113 K CB -0.048 32.454 32.500 0.004 0.000 0.713 113 K HN 0.148 nan 8.250 nan 0.000 0.443 114 I N 0.929 121.574 120.570 0.124 0.000 2.233 114 I HA -0.195 3.975 4.170 0.000 0.000 0.243 114 I C 2.156 178.414 176.117 0.235 0.000 1.093 114 I CA 1.369 62.778 61.300 0.181 0.000 1.380 114 I CB -1.487 36.584 38.000 0.119 0.000 1.067 114 I HN 0.248 nan 8.210 nan 0.000 0.413 115 T N 0.032 114.707 114.554 0.202 0.000 2.624 115 T HA -0.284 4.066 4.350 0.000 0.000 0.268 115 T C 1.966 176.842 174.700 0.293 0.000 1.041 115 T CA 1.850 64.099 62.100 0.249 0.000 1.159 115 T CB -0.589 68.403 68.868 0.207 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.434 116 H N -0.238 118.944 119.070 0.187 0.000 2.387 116 H HA -0.079 4.477 4.556 0.000 0.000 0.299 116 H C 2.180 177.610 175.328 0.171 0.000 1.090 116 H CA 1.644 57.792 56.048 0.166 0.000 1.332 116 H CB -0.388 29.447 29.762 0.121 0.000 1.386 116 H HN 0.412 nan 8.280 nan 0.000 0.516 117 F N 1.827 121.870 119.950 0.156 0.000 2.216 117 F HA -0.148 4.379 4.527 0.000 0.000 0.300 117 F C 1.900 177.688 175.800 -0.020 0.000 1.085 117 F CA 1.354 59.398 58.000 0.074 0.000 1.326 117 F CB -0.200 38.832 39.000 0.054 0.000 1.027 117 F HN 0.038 nan 8.300 nan 0.000 0.497 118 D N -1.008 119.313 120.400 -0.132 0.000 2.178 118 D HA -0.128 4.512 4.640 0.000 0.000 0.202 118 D C 1.178 177.107 176.300 -0.620 0.000 0.974 118 D CA 1.259 55.014 54.000 -0.409 0.000 0.841 118 D CB -0.377 40.222 40.800 -0.334 0.000 0.953 118 D HN 0.484 nan 8.370 nan 0.000 0.478 119 H N -0.114 118.834 119.070 -0.205 0.000 2.472 119 H HA 0.225 4.781 4.556 0.000 0.000 0.287 119 H C 0.798 175.979 175.328 -0.245 0.000 1.112 119 H CA -0.076 55.849 56.048 -0.206 0.000 1.021 119 H CB 0.513 30.173 29.762 -0.171 0.000 1.635 119 H HN 0.235 nan 8.280 nan 0.000 0.559 120 E N 0.770 120.846 120.200 -0.206 0.000 2.358 120 E HA -0.009 4.341 4.350 0.000 0.000 0.195 120 E C 0.433 176.971 176.600 -0.104 0.000 1.010 120 E CA 0.296 56.602 56.400 -0.157 0.000 0.856 120 E CB 0.540 30.144 29.700 -0.159 0.000 0.795 120 E HN 0.205 nan 8.360 nan 0.000 0.504 121 R N 0.830 121.260 120.500 -0.117 0.000 2.540 121 R HA 0.420 4.760 4.340 0.000 0.000 0.287 121 R C 0.301 176.573 176.300 -0.046 0.000 0.980 121 R CA -0.437 55.617 56.100 -0.077 0.000 0.966 121 R CB 1.265 31.508 30.300 -0.096 0.000 1.106 121 R HN 0.109 nan 8.270 nan 0.000 0.480 122 I N -1.189 119.365 120.570 -0.026 0.000 3.067 122 I HA 0.590 4.760 4.170 0.000 0.000 0.312 122 I C -2.095 174.017 176.117 -0.008 0.000 1.073 122 I CA -2.863 58.429 61.300 -0.014 0.000 1.016 122 I CB 1.242 39.239 38.000 -0.005 0.000 1.227 122 I HN 0.249 nan 8.210 nan 0.000 0.456 123 P HA 0.090 nan 4.420 nan 0.000 0.262 123 P C -1.010 176.298 177.300 0.013 0.000 1.182 123 P CA 0.034 63.138 63.100 0.007 0.000 0.761 123 P CB 0.343 32.050 31.700 0.012 0.000 0.795 124 E N 2.352 122.561 120.200 0.016 0.000 2.374 124 E HA 0.265 4.615 4.350 0.000 0.000 0.260 124 E C -0.401 176.222 176.600 0.039 0.000 1.101 124 E CA -0.980 55.435 56.400 0.025 0.000 0.907 124 E CB 0.618 30.331 29.700 0.021 0.000 1.014 124 E HN 0.238 nan 8.360 nan 0.000 0.427 125 R N 1.017 121.547 120.500 0.050 0.000 2.566 125 R HA -0.064 4.276 4.340 0.000 0.000 0.273 125 R C 1.172 177.522 176.300 0.085 0.000 0.981 125 R CA -0.282 55.861 56.100 0.071 0.000 1.091 125 R CB 0.171 30.525 30.300 0.090 0.000 0.924 125 R HN 0.587 nan 8.270 nan 0.000 0.411 126 I N 2.199 122.828 120.570 0.098 0.000 2.194 126 I HA -0.195 3.975 4.170 0.000 0.000 0.246 126 I C 1.254 177.449 176.117 0.130 0.000 1.093 126 I CA 1.647 63.014 61.300 0.112 0.000 1.355 126 I CB -1.132 36.950 38.000 0.137 0.000 1.046 126 I HN 0.432 nan 8.210 nan 0.000 0.413 127 V N -4.066 115.960 119.914 0.187 0.000 3.167 127 V HA 0.467 4.587 4.120 0.000 0.000 0.310 127 V C 0.375 176.644 176.094 0.293 0.000 1.207 127 V CA -1.070 61.358 62.300 0.214 0.000 1.059 127 V CB 1.471 33.485 31.823 0.319 0.000 1.079 127 V HN 0.374 nan 8.190 nan 0.000 0.446 128 H N -0.137 119.002 119.070 0.114 0.000 2.484 128 H HA -0.240 4.316 4.556 0.000 0.000 0.321 128 H C 1.497 176.858 175.328 0.055 0.000 1.065 128 H CA 0.661 56.761 56.048 0.087 0.000 1.118 128 H CB -0.900 28.910 29.762 0.080 0.000 1.511 128 H HN 1.085 nan 8.280 nan 0.000 0.403 129 A N 1.020 123.915 122.820 0.125 0.000 2.067 129 A HA -0.079 4.241 4.320 0.000 0.000 0.219 129 A C 1.683 179.309 177.584 0.070 0.000 1.158 129 A CA 0.951 53.038 52.037 0.084 0.000 0.661 129 A CB 0.024 19.055 19.000 0.053 0.000 0.801 129 A HN 0.327 nan 8.150 nan 0.000 0.452 130 R N 0.313 120.858 120.500 0.075 0.000 2.204 130 R HA 0.504 4.845 4.340 0.000 0.000 0.341 130 R C -0.046 176.303 176.300 0.082 0.000 1.035 130 R CA 0.582 56.723 56.100 0.067 0.000 0.887 130 R CB 0.218 30.553 30.300 0.057 0.000 1.114 130 R HN 0.213 nan 8.270 nan 0.000 0.473 131 G N 0.721 109.556 108.800 0.058 0.000 2.605 131 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 131 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 131 G C -1.390 173.520 174.900 0.016 0.000 1.304 131 G CA -0.610 44.504 45.100 0.023 0.000 0.941 131 G HN 0.470 nan 8.290 nan 0.000 0.475 132 S N -0.955 114.721 115.700 -0.039 0.000 2.619 132 S HA 0.771 5.241 4.470 0.000 0.000 0.280 132 S C -0.277 174.245 174.600 -0.129 0.000 1.150 132 S CA -0.298 57.895 58.200 -0.012 0.000 0.978 132 S CB 1.556 64.833 63.200 0.130 0.000 1.041 132 S HN 1.292 nan 8.310 nan 0.000 0.485 133 A N 2.098 124.815 122.820 -0.173 0.000 2.413 133 A HA 1.023 5.343 4.320 0.000 0.000 0.307 133 A C -0.672 176.699 177.584 -0.355 0.000 1.087 133 A CA -0.730 51.035 52.037 -0.454 0.000 0.750 133 A CB 1.589 20.197 19.000 -0.654 0.000 1.296 133 A HN 1.190 nan 8.150 nan 0.000 0.423 134 A N 0.773 123.277 122.820 -0.527 0.000 2.587 134 A HA 0.735 5.055 4.320 0.000 0.000 0.293 134 A C -0.898 176.549 177.584 -0.229 0.000 1.087 134 A CA -0.655 51.255 52.037 -0.212 0.000 0.692 134 A CB 0.796 19.757 19.000 -0.065 0.000 1.291 134 A HN 0.888 nan 8.150 nan 0.000 0.407 135 H N -0.206 118.956 119.070 0.153 0.000 2.505 135 H HA 0.619 5.175 4.556 0.000 0.000 0.351 135 H C 0.595 175.975 175.328 0.087 0.000 1.151 135 H CA 0.906 57.085 56.048 0.218 0.000 1.339 135 H CB 1.777 31.661 29.762 0.204 0.000 1.483 135 H HN 1.039 nan 8.280 nan 0.000 0.558 136 G N 0.865 109.787 108.800 0.204 0.000 2.650 136 G HA2 0.396 4.356 3.960 0.000 0.000 0.310 136 G HA3 0.396 4.356 3.960 0.000 0.000 0.310 136 G C -1.909 173.135 174.900 0.240 0.000 1.270 136 G CA -0.697 44.489 45.100 0.143 0.000 0.810 136 G HN 0.615 nan 8.290 nan 0.000 0.493 137 Y N -1.920 118.444 120.300 0.107 0.000 2.669 137 Y HA 0.866 5.416 4.550 0.000 0.000 0.335 137 Y C -1.371 174.674 175.900 0.240 0.000 1.116 137 Y CA -2.029 56.169 58.100 0.163 0.000 1.081 137 Y CB 2.045 40.586 38.460 0.136 0.000 1.297 137 Y HN 0.754 nan 8.280 nan 0.000 0.484 138 F N 1.860 121.983 119.950 0.289 0.000 2.601 138 F HA 0.589 5.116 4.527 0.000 0.000 0.309 138 F C -1.535 174.468 175.800 0.339 0.000 1.089 138 F CA -0.543 57.610 58.000 0.255 0.000 0.940 138 F CB 2.187 41.414 39.000 0.378 0.000 1.273 138 F HN 0.830 nan 8.300 nan 0.000 0.450 139 Q N 6.048 125.442 119.800 -0.677 0.000 2.340 139 Q HA 0.604 4.944 4.340 0.000 0.000 0.276 139 Q C -3.280 172.155 176.000 -0.942 0.000 1.048 139 Q CA -2.065 53.449 55.803 -0.483 0.000 0.832 139 Q CB 3.066 31.772 28.738 -0.053 0.000 1.373 139 Q HN 0.390 nan 8.270 nan 0.000 0.409 140 P HA 0.175 nan 4.420 nan 0.000 0.278 140 P C -0.454 176.748 177.300 -0.163 0.000 1.258 140 P CA -0.301 62.614 63.100 -0.308 0.000 0.811 140 P CB 0.744 32.452 31.700 0.013 0.000 1.063 141 Y N 0.012 120.292 120.300 -0.033 0.000 2.365 141 Y HA 0.017 4.567 4.550 0.000 0.000 0.293 141 Y C 1.209 177.107 175.900 -0.005 0.000 1.119 141 Y CA 0.367 58.457 58.100 -0.016 0.000 1.203 141 Y CB 0.395 38.854 38.460 -0.002 0.000 1.026 141 Y HN 0.333 nan 8.280 nan 0.000 0.549 142 K N -1.003 119.486 120.400 0.149 0.000 2.578 142 K HA 0.291 4.611 4.320 0.000 0.000 0.269 142 K C -0.837 175.789 176.600 0.043 0.000 0.941 142 K CA -0.853 55.483 56.287 0.083 0.000 0.847 142 K CB 1.380 33.926 32.500 0.076 0.000 1.397 142 K HN -0.212 nan 8.250 nan 0.000 0.422 143 S N 1.720 117.434 115.700 0.023 0.000 2.642 143 S HA -0.010 4.460 4.470 0.000 0.000 0.308 143 S C 0.547 175.139 174.600 -0.014 0.000 1.255 143 S CA -0.269 57.931 58.200 -0.001 0.000 1.057 143 S CB -0.156 63.043 63.200 -0.002 0.000 0.785 143 S HN 0.581 nan 8.310 nan 0.000 0.500 144 L N 4.974 126.170 121.223 -0.045 0.000 2.741 144 L HA 0.114 4.454 4.340 0.000 0.000 0.237 144 L C 2.268 179.099 176.870 -0.065 0.000 1.178 144 L CA 0.318 55.125 54.840 -0.056 0.000 0.973 144 L CB -0.442 41.564 42.059 -0.088 0.000 1.255 144 L HN 0.897 nan 8.230 nan 0.000 0.498 145 S N -0.620 115.048 115.700 -0.054 0.000 2.420 145 S HA -0.253 4.218 4.470 0.000 0.000 0.237 145 S C 1.380 175.953 174.600 -0.045 0.000 1.023 145 S CA 1.747 59.916 58.200 -0.052 0.000 0.991 145 S CB -0.127 63.051 63.200 -0.036 0.000 0.792 145 S HN 0.403 nan 8.310 nan 0.000 0.488 146 D N 1.454 121.832 120.400 -0.037 0.000 2.178 146 D HA -0.008 4.632 4.640 0.000 0.000 0.201 146 D C 1.762 178.038 176.300 -0.039 0.000 0.980 146 D CA 1.636 55.616 54.000 -0.032 0.000 0.842 146 D CB -0.151 40.636 40.800 -0.022 0.000 0.948 146 D HN 0.839 nan 8.370 nan 0.000 0.472 147 I N -4.857 115.685 120.570 -0.048 0.000 4.312 147 I HA 0.229 4.399 4.170 0.000 0.000 0.324 147 I C 0.556 176.632 176.117 -0.069 0.000 1.298 147 I CA -0.036 61.232 61.300 -0.054 0.000 1.231 147 I CB 0.935 38.908 38.000 -0.046 0.000 1.152 147 I HN -0.241 nan 8.210 nan 0.000 0.421 148 T N 1.776 116.281 114.554 -0.082 0.000 2.916 148 T HA 0.323 4.673 4.350 0.000 0.000 0.305 148 T C -0.013 174.626 174.700 -0.102 0.000 1.119 148 T CA -0.709 61.331 62.100 -0.100 0.000 1.008 148 T CB 1.945 70.734 68.868 -0.132 0.000 1.129 148 T HN 0.415 nan 8.240 nan 0.000 0.480 149 K N 2.410 122.755 120.400 -0.092 0.000 2.469 149 K HA 0.574 4.894 4.320 0.000 0.000 0.201 149 K C 0.512 177.058 176.600 -0.091 0.000 1.028 149 K CA -0.416 55.823 56.287 -0.079 0.000 1.170 149 K CB 0.220 32.686 32.500 -0.057 0.000 0.874 149 K HN 0.448 nan 8.250 nan 0.000 0.507 150 A N 1.558 124.294 122.820 -0.141 0.000 2.409 150 A HA 0.043 4.363 4.320 0.000 0.000 0.267 150 A C 0.322 177.815 177.584 -0.153 0.000 1.127 150 A CA -0.311 51.635 52.037 -0.151 0.000 0.795 150 A CB 0.420 19.270 19.000 -0.249 0.000 1.061 150 A HN 0.449 nan 8.150 nan 0.000 0.502 151 D N 2.001 122.388 120.400 -0.022 0.000 2.097 151 D HA -0.234 4.406 4.640 0.000 0.000 0.195 151 D C 1.456 177.783 176.300 0.046 0.000 0.989 151 D CA 2.390 56.402 54.000 0.021 0.000 0.827 151 D CB -0.244 40.600 40.800 0.072 0.000 0.966 151 D HN 0.743 nan 8.370 nan 0.000 0.456 152 F N -0.319 119.615 119.950 -0.027 0.000 2.449 152 F HA 0.022 4.549 4.527 0.000 0.000 0.299 152 F C 1.096 176.944 175.800 0.079 0.000 1.092 152 F CA 0.604 58.622 58.000 0.030 0.000 1.446 152 F CB -0.349 38.635 39.000 -0.027 0.000 1.084 152 F HN -0.030 nan 8.300 nan 0.000 0.567 153 L N 0.758 121.634 121.223 -0.579 0.000 2.769 153 L HA 0.187 4.527 4.340 0.000 0.000 0.240 153 L C 1.722 178.490 176.870 -0.170 0.000 1.163 153 L CA 0.354 54.935 54.840 -0.432 0.000 0.962 153 L CB -0.137 41.511 42.059 -0.685 0.000 1.258 153 L HN 0.313 nan 8.230 nan 0.000 0.513 154 S N -2.315 113.330 115.700 -0.091 0.000 2.556 154 S HA 0.133 4.603 4.470 0.000 0.000 0.216 154 S C 0.126 174.722 174.600 -0.007 0.000 0.970 154 S CA -0.310 57.861 58.200 -0.049 0.000 0.912 154 S CB 0.029 63.206 63.200 -0.038 0.000 0.790 154 S HN 0.389 nan 8.310 nan 0.000 0.504 155 D N 0.249 120.659 120.400 0.016 0.000 2.687 155 D HA 0.196 4.836 4.640 0.000 0.000 0.213 155 D C -2.928 173.401 176.300 0.048 0.000 1.218 155 D CA -1.102 52.917 54.000 0.031 0.000 0.768 155 D CB 1.333 42.153 40.800 0.034 0.000 1.855 155 D HN -0.145 nan 8.370 nan 0.000 0.508 156 P HA 0.038 nan 4.420 nan 0.000 0.234 156 P C 0.443 177.774 177.300 0.053 0.000 1.167 156 P CA 0.452 63.582 63.100 0.050 0.000 0.763 156 P CB 0.322 32.059 31.700 0.062 0.000 0.835 157 N N -0.362 118.370 118.700 0.053 0.000 2.336 157 N HA 0.011 4.751 4.740 0.000 0.000 0.189 157 N C 0.565 176.114 175.510 0.066 0.000 1.113 157 N CA 0.322 53.403 53.050 0.051 0.000 0.858 157 N CB 0.081 38.592 38.487 0.040 0.000 0.970 157 N HN 0.233 nan 8.380 nan 0.000 0.471 158 K N 1.285 121.739 120.400 0.090 0.000 2.258 158 K HA 0.267 4.587 4.320 0.000 0.000 0.284 158 K C -0.640 176.066 176.600 0.177 0.000 1.051 158 K CA -0.228 56.135 56.287 0.126 0.000 0.923 158 K CB 0.711 33.296 32.500 0.141 0.000 1.046 158 K HN -0.136 nan 8.250 nan 0.000 0.474 159 I N 3.909 124.585 120.570 0.176 0.000 2.362 159 I HA 0.164 4.334 4.170 0.000 0.000 0.289 159 I C -0.175 176.115 176.117 0.287 0.000 0.994 159 I CA -0.454 60.981 61.300 0.225 0.000 1.158 159 I CB 1.585 39.651 38.000 0.111 0.000 1.315 159 I HN 0.577 nan 8.210 nan 0.000 0.451 160 T N 8.267 123.083 114.554 0.437 0.000 2.767 160 T HA 0.386 4.737 4.350 0.000 0.000 0.284 160 T C -2.444 172.504 174.700 0.414 0.000 0.973 160 T CA -1.299 61.061 62.100 0.433 0.000 0.996 160 T CB 1.642 70.838 68.868 0.545 0.000 0.927 160 T HN 0.271 nan 8.240 nan 0.000 0.456 161 P HA 0.317 nan 4.420 nan 0.000 0.271 161 P C -0.781 176.749 177.300 0.385 0.000 1.218 161 P CA -0.471 62.817 63.100 0.313 0.000 0.780 161 P CB 0.615 32.413 31.700 0.163 0.000 0.901 162 V N 0.056 120.134 119.914 0.274 0.000 3.040 162 V HA 0.731 4.851 4.120 0.000 0.000 0.312 162 V C -1.440 174.796 176.094 0.238 0.000 1.115 162 V CA -0.956 61.409 62.300 0.108 0.000 0.998 162 V CB 2.240 33.867 31.823 -0.327 0.000 1.042 162 V HN 0.300 nan 8.190 nan 0.000 0.433 163 F N 2.105 122.000 119.950 -0.090 0.000 2.518 163 F HA 0.849 5.376 4.527 0.000 0.000 0.323 163 F C -0.743 174.829 175.800 -0.379 0.000 1.129 163 F CA -0.908 56.951 58.000 -0.235 0.000 0.920 163 F CB 2.004 40.906 39.000 -0.162 0.000 1.160 163 F HN 0.529 nan 8.300 nan 0.000 0.440 164 V N 6.488 125.873 119.914 -0.882 0.000 2.495 164 V HA 0.550 4.670 4.120 0.000 0.000 0.298 164 V C -0.641 174.781 176.094 -1.121 0.000 1.031 164 V CA -0.868 60.883 62.300 -0.914 0.000 0.871 164 V CB 1.918 33.195 31.823 -0.911 0.000 0.988 164 V HN 0.708 nan 8.190 nan 0.000 0.432 165 R N 3.731 123.669 120.500 -0.936 0.000 2.360 165 R HA 0.599 4.939 4.340 0.000 0.000 0.318 165 R C -1.460 174.351 176.300 -0.816 0.000 0.950 165 R CA -0.418 55.225 56.100 -0.762 0.000 0.837 165 R CB 0.884 30.909 30.300 -0.458 0.000 1.165 165 R HN 0.533 nan 8.270 nan 0.000 0.458 166 F N 2.175 121.750 119.950 -0.626 0.000 2.379 166 F HA 0.487 5.014 4.527 0.000 0.000 0.332 166 F C 0.596 176.092 175.800 -0.507 0.000 1.096 166 F CA -0.243 57.303 58.000 -0.758 0.000 1.105 166 F CB 1.868 39.941 39.000 -1.545 0.000 1.189 166 F HN 0.549 nan 8.300 nan 0.000 0.515 167 S N -0.981 114.692 115.700 -0.046 0.000 2.596 167 S HA 0.711 5.181 4.470 0.000 0.000 0.270 167 S C -0.589 174.139 174.600 0.214 0.000 1.155 167 S CA -0.943 57.329 58.200 0.120 0.000 0.827 167 S CB 1.414 64.742 63.200 0.213 0.000 1.130 167 S HN 0.724 nan 8.310 nan 0.000 0.467 168 T N -1.382 113.272 114.554 0.166 0.000 2.852 168 T HA 0.659 5.009 4.350 0.000 0.000 0.281 168 T C 0.913 175.583 174.700 -0.050 0.000 0.993 168 T CA -0.348 61.809 62.100 0.096 0.000 0.933 168 T CB 0.541 69.449 68.868 0.068 0.000 1.187 168 T HN 0.547 nan 8.240 nan 0.000 0.559 169 V N -0.029 119.806 119.914 -0.132 0.000 2.743 169 V HA 0.077 4.197 4.120 0.000 0.000 0.237 169 V C 2.796 178.807 176.094 -0.140 0.000 1.113 169 V CA 0.502 62.613 62.300 -0.315 0.000 1.141 169 V CB -0.622 31.092 31.823 -0.182 0.000 0.873 169 V HN 0.886 nan 8.190 nan 0.000 0.486 170 Q N 0.992 120.739 119.800 -0.089 0.000 2.061 170 Q HA 0.086 4.426 4.340 0.000 0.000 0.195 170 Q C 1.362 177.322 176.000 -0.065 0.000 0.967 170 Q CA 1.250 57.000 55.803 -0.088 0.000 0.829 170 Q CB -0.284 28.380 28.738 -0.123 0.000 0.900 170 Q HN 0.588 nan 8.270 nan 0.000 0.450 171 G N 0.084 108.851 108.800 -0.056 0.000 2.614 171 G HA2 0.328 4.288 3.960 0.000 0.000 0.239 171 G HA3 0.328 4.288 3.960 0.000 0.000 0.239 171 G C 0.217 175.104 174.900 -0.022 0.000 1.240 171 G CA 0.102 45.174 45.100 -0.047 0.000 0.842 171 G HN 0.355 nan 8.290 nan 0.000 0.584 172 G N -0.849 107.936 108.800 -0.025 0.000 2.653 172 G HA2 0.474 4.434 3.960 0.000 0.000 0.265 172 G HA3 0.474 4.434 3.960 0.000 0.000 0.265 172 G C 1.390 176.292 174.900 0.003 0.000 1.237 172 G CA 0.477 45.571 45.100 -0.010 0.000 0.946 172 G HN 1.084 nan 8.290 nan 0.000 0.522 173 A N -0.656 122.170 122.820 0.009 0.000 1.940 173 A HA 0.080 4.400 4.320 0.000 0.000 0.219 173 A C 2.287 179.879 177.584 0.013 0.000 1.176 173 A CA 2.134 54.181 52.037 0.018 0.000 0.631 173 A CB -0.620 18.390 19.000 0.016 0.000 0.814 173 A HN 1.185 nan 8.150 nan 0.000 0.446 174 G N -0.215 108.585 108.800 0.001 0.000 3.314 174 G HA2 0.339 4.300 3.960 0.000 0.000 0.238 174 G HA3 0.339 4.300 3.960 0.000 0.000 0.238 174 G C 0.717 175.610 174.900 -0.011 0.000 1.184 174 G CA 0.680 45.778 45.100 -0.003 0.000 0.806 174 G HN 0.692 nan 8.290 nan 0.000 0.536 175 S N -0.194 115.500 115.700 -0.011 0.000 2.652 175 S HA 0.756 5.226 4.470 0.000 0.000 0.267 175 S C 0.567 175.161 174.600 -0.010 0.000 1.201 175 S CA -0.079 58.109 58.200 -0.020 0.000 0.996 175 S CB 1.353 64.537 63.200 -0.028 0.000 1.054 175 S HN 0.531 nan 8.310 nan 0.000 0.561 176 A N -0.123 122.687 122.820 -0.017 0.000 2.271 176 A HA 0.476 4.797 4.320 0.000 0.000 0.288 176 A C 0.467 178.051 177.584 0.001 0.000 1.094 176 A CA -0.490 51.540 52.037 -0.012 0.000 0.828 176 A CB -0.109 18.877 19.000 -0.023 0.000 1.091 176 A HN 0.839 nan 8.150 nan 0.000 0.493 177 D N -0.232 120.166 120.400 -0.003 0.000 2.201 177 D HA 0.022 4.662 4.640 0.000 0.000 0.209 177 D C 0.699 176.987 176.300 -0.020 0.000 0.961 177 D CA 1.843 55.845 54.000 0.003 0.000 0.861 177 D CB -0.094 40.687 40.800 -0.032 0.000 0.997 177 D HN 0.592 nan 8.370 nan 0.000 0.486 178 T N 0.761 115.294 114.554 -0.036 0.000 3.364 178 T HA 0.467 4.817 4.350 0.000 0.000 0.323 178 T C 0.281 174.970 174.700 -0.020 0.000 1.323 178 T CA -0.617 61.458 62.100 -0.040 0.000 1.073 178 T CB -0.136 68.704 68.868 -0.048 0.000 1.150 178 T HN -0.113 nan 8.240 nan 0.000 0.727 179 V N -0.248 119.662 119.914 -0.006 0.000 3.102 179 V HA 0.651 4.771 4.120 0.000 0.000 0.312 179 V C -0.058 176.045 176.094 0.016 0.000 1.135 179 V CA -1.951 60.348 62.300 -0.002 0.000 1.022 179 V CB 2.015 33.833 31.823 -0.010 0.000 1.056 179 V HN 0.635 nan 8.190 nan 0.000 0.436 180 R N 1.505 122.017 120.500 0.019 0.000 2.248 180 R HA 0.544 4.884 4.340 0.000 0.000 0.328 180 R C -1.035 175.283 176.300 0.031 0.000 1.067 180 R CA 0.320 56.444 56.100 0.041 0.000 0.924 180 R CB -0.024 30.308 30.300 0.052 0.000 1.013 180 R HN 1.004 nan 8.270 nan 0.000 0.454 181 D N 3.358 123.798 120.400 0.066 0.000 2.742 181 D HA 0.152 4.792 4.640 0.000 0.000 0.262 181 D C -0.685 175.700 176.300 0.141 0.000 1.240 181 D CA -0.608 53.437 54.000 0.075 0.000 0.752 181 D CB 1.132 41.954 40.800 0.037 0.000 1.290 181 D HN 0.228 nan 8.370 nan 0.000 0.420 182 I N 1.497 122.180 120.570 0.188 0.000 2.779 182 I HA 0.207 4.377 4.170 0.000 0.000 0.285 182 I C 0.768 177.012 176.117 0.212 0.000 1.134 182 I CA -0.051 61.383 61.300 0.223 0.000 1.398 182 I CB 0.106 38.282 38.000 0.294 0.000 1.404 182 I HN 0.215 nan 8.210 nan 0.000 0.587 183 R N 3.468 124.123 120.500 0.257 0.000 2.387 183 R HA 0.478 4.818 4.340 0.000 0.000 0.314 183 R C 0.023 176.538 176.300 0.357 0.000 0.958 183 R CA -0.689 55.585 56.100 0.290 0.000 0.846 183 R CB 1.348 31.833 30.300 0.308 0.000 1.147 183 R HN 0.802 nan 8.270 nan 0.000 0.447 184 G N 1.357 110.406 108.800 0.415 0.000 2.467 184 G HA2 0.348 4.309 3.960 0.000 0.000 0.257 184 G HA3 0.348 4.309 3.960 0.000 0.000 0.257 184 G C -1.002 174.048 174.900 0.250 0.000 1.227 184 G CA -0.027 45.303 45.100 0.384 0.000 0.835 184 G HN 0.422 nan 8.290 nan 0.000 0.556 185 F N 2.176 122.118 119.950 -0.013 0.000 2.971 185 F HA 0.598 5.125 4.527 0.000 0.000 0.373 185 F C -0.019 175.629 175.800 -0.253 0.000 1.288 185 F CA -1.984 55.939 58.000 -0.127 0.000 1.204 185 F CB 0.604 39.637 39.000 0.055 0.000 1.852 185 F HN 0.625 nan 8.300 nan 0.000 0.624 186 A N 2.623 125.413 122.820 -0.049 0.000 2.260 186 A HA 0.684 5.004 4.320 0.000 0.000 0.308 186 A C -0.154 177.251 177.584 -0.298 0.000 1.254 186 A CA -0.230 51.700 52.037 -0.177 0.000 0.874 186 A CB 0.313 19.169 19.000 -0.240 0.000 1.153 186 A HN 0.464 nan 8.150 nan 0.000 0.527 187 T N 2.843 117.223 114.554 -0.290 0.000 2.770 187 T HA 0.333 4.683 4.350 0.000 0.000 0.283 187 T C -0.117 174.272 174.700 -0.518 0.000 0.988 187 T CA -0.385 61.440 62.100 -0.458 0.000 0.957 187 T CB 0.831 69.425 68.868 -0.457 0.000 0.930 187 T HN 0.635 nan 8.240 nan 0.000 0.443 188 K N 3.477 123.568 120.400 -0.514 0.000 2.248 188 K HA 0.406 4.726 4.320 0.000 0.000 0.281 188 K C -1.182 175.019 176.600 -0.664 0.000 1.054 188 K CA -0.506 55.463 56.287 -0.529 0.000 0.903 188 K CB 0.333 32.559 32.500 -0.456 0.000 1.077 188 K HN 0.382 nan 8.250 nan 0.000 0.474 189 F N 4.238 123.832 119.950 -0.593 0.000 2.404 189 F HA 0.238 4.765 4.527 0.000 0.000 0.354 189 F C -0.403 175.138 175.800 -0.433 0.000 1.122 189 F CA -0.605 57.117 58.000 -0.463 0.000 1.080 189 F CB 0.759 39.398 39.000 -0.602 0.000 1.131 189 F HN 0.427 nan 8.300 nan 0.000 0.471 190 Y N 1.676 122.007 120.300 0.051 0.000 2.632 190 Y HA 0.245 4.795 4.550 0.000 0.000 0.336 190 Y C 1.025 176.972 175.900 0.078 0.000 1.237 190 Y CA -0.945 57.185 58.100 0.050 0.000 1.595 190 Y CB -0.381 38.104 38.460 0.042 0.000 1.508 190 Y HN 0.553 nan 8.280 nan 0.000 0.480 191 T N -2.479 112.162 114.554 0.146 0.000 2.847 191 T HA 0.171 4.521 4.350 0.000 0.000 0.279 191 T C 0.887 175.671 174.700 0.140 0.000 0.984 191 T CA -0.771 61.418 62.100 0.150 0.000 0.988 191 T CB 1.082 70.011 68.868 0.102 0.000 1.040 191 T HN 0.647 nan 8.240 nan 0.000 0.528 192 E N -0.094 120.189 120.200 0.139 0.000 2.516 192 E HA -0.018 4.332 4.350 0.000 0.000 0.199 192 E C 0.988 177.635 176.600 0.078 0.000 1.069 192 E CA 0.531 56.993 56.400 0.103 0.000 0.876 192 E CB 0.107 29.865 29.700 0.096 0.000 0.843 192 E HN 0.714 nan 8.360 nan 0.000 0.530 193 E N -0.230 120.016 120.200 0.077 0.000 2.714 193 E HA 0.229 4.579 4.350 0.000 0.000 0.219 193 E C 0.108 176.732 176.600 0.040 0.000 0.979 193 E CA -0.188 56.243 56.400 0.053 0.000 1.092 193 E CB 1.483 31.212 29.700 0.049 0.000 1.049 193 E HN 0.187 nan 8.360 nan 0.000 0.487 194 G N 1.113 109.942 108.800 0.048 0.000 2.340 194 G HA2 -0.057 3.904 3.960 0.000 0.000 0.527 194 G HA3 -0.057 3.904 3.960 0.000 0.000 0.527 194 G C -1.067 173.848 174.900 0.024 0.000 1.381 194 G CA -1.082 44.038 45.100 0.034 0.000 1.001 194 G HN -0.003 nan 8.290 nan 0.000 0.626 195 I N 0.695 121.266 120.570 0.001 0.000 2.496 195 I HA 0.353 4.523 4.170 0.000 0.000 0.285 195 I C -0.134 175.975 176.117 -0.013 0.000 1.080 195 I CA -0.003 61.260 61.300 -0.061 0.000 1.404 195 I CB 0.878 38.813 38.000 -0.108 0.000 1.403 195 I HN 0.447 nan 8.210 nan 0.000 0.539 196 F N 6.786 126.588 119.950 -0.247 0.000 2.382 196 F HA 0.421 4.948 4.527 0.000 0.000 0.361 196 F C -0.473 175.206 175.800 -0.202 0.000 1.109 196 F CA -1.320 56.509 58.000 -0.286 0.000 1.031 196 F CB 0.523 39.194 39.000 -0.547 0.000 1.234 196 F HN 0.336 nan 8.300 nan 0.000 0.445 197 D N 6.571 126.717 120.400 -0.424 0.000 2.280 197 D HA 0.225 4.865 4.640 0.000 0.000 0.243 197 D C -0.748 175.131 176.300 -0.701 0.000 1.129 197 D CA -0.011 53.679 54.000 -0.517 0.000 0.848 197 D CB 1.959 42.599 40.800 -0.267 0.000 1.107 197 D HN 0.514 nan 8.370 nan 0.000 0.471 198 L N 4.301 125.075 121.223 -0.748 0.000 2.371 198 L HA 0.255 4.596 4.340 0.000 0.000 0.262 198 L C -1.181 175.527 176.870 -0.270 0.000 1.054 198 L CA -0.727 53.752 54.840 -0.600 0.000 0.924 198 L CB 0.951 42.590 42.059 -0.700 0.000 1.295 198 L HN 0.033 nan 8.230 nan 0.000 0.441 199 V N 4.950 124.759 119.914 -0.174 0.000 2.320 199 V HA 0.753 4.873 4.120 0.000 0.000 0.265 199 V C 0.948 177.015 176.094 -0.046 0.000 1.048 199 V CA 0.045 62.275 62.300 -0.117 0.000 0.865 199 V CB 0.093 31.848 31.823 -0.113 0.000 1.043 199 V HN 0.803 nan 8.190 nan 0.000 0.474 200 G N 3.713 112.503 108.800 -0.016 0.000 2.788 200 G HA2 0.600 4.560 3.960 0.000 0.000 0.293 200 G HA3 0.600 4.560 3.960 0.000 0.000 0.293 200 G C -0.748 174.226 174.900 0.123 0.000 1.305 200 G CA -0.730 44.394 45.100 0.040 0.000 1.005 200 G HN 0.492 nan 8.290 nan 0.000 0.496 201 N N -0.580 118.225 118.700 0.176 0.000 2.813 201 N HA 0.198 4.938 4.740 0.000 0.000 0.320 201 N C 0.440 176.165 175.510 0.359 0.000 1.315 201 N CA -0.684 52.535 53.050 0.283 0.000 0.871 201 N CB 0.891 39.546 38.487 0.280 0.000 1.241 201 N HN 0.583 nan 8.380 nan 0.000 0.602 202 N N -1.123 117.806 118.700 0.381 0.000 2.268 202 N HA -0.021 4.720 4.740 0.000 0.000 0.204 202 N C -0.452 175.359 175.510 0.501 0.000 1.124 202 N CA -0.124 53.199 53.050 0.455 0.000 0.838 202 N CB -0.139 38.579 38.487 0.385 0.000 0.994 202 N HN 0.526 nan 8.380 nan 0.000 0.489 203 T N -3.244 111.424 114.554 0.190 0.000 2.907 203 T HA 0.476 4.826 4.350 0.000 0.000 0.292 203 T C -2.704 171.323 174.700 -1.121 0.000 1.043 203 T CA -1.721 60.043 62.100 -0.560 0.000 1.003 203 T CB 2.831 71.362 68.868 -0.562 0.000 1.084 203 T HN -0.236 nan 8.240 nan 0.000 0.483 204 P HA 0.235 nan 4.420 nan 0.000 0.255 204 P C 0.173 176.981 177.300 -0.821 0.000 1.301 204 P CA -0.038 62.118 63.100 -1.573 0.000 0.817 204 P CB -0.321 30.471 31.700 -1.512 0.000 1.259 205 I N -4.996 115.117 120.570 -0.761 0.000 3.279 205 I HA 0.500 4.671 4.170 0.000 0.000 0.315 205 I C -1.429 174.516 176.117 -0.286 0.000 1.225 205 I CA -1.835 59.194 61.300 -0.452 0.000 0.947 205 I CB 1.369 39.105 38.000 -0.440 0.000 1.293 205 I HN -0.232 nan 8.210 nan 0.000 0.468 206 F N 0.299 120.036 119.950 -0.355 0.000 2.535 206 F HA 0.497 5.024 4.527 0.000 0.000 0.367 206 F C 0.552 176.165 175.800 -0.312 0.000 1.096 206 F CA -0.707 57.104 58.000 -0.315 0.000 1.088 206 F CB 1.835 40.745 39.000 -0.150 0.000 1.387 206 F HN 0.416 nan 8.300 nan 0.000 0.494 207 F N 1.211 120.559 119.950 -1.005 0.000 2.179 207 F HA 0.092 4.619 4.527 0.000 0.000 0.292 207 F C 0.574 176.139 175.800 -0.391 0.000 1.089 207 F CA 0.760 58.272 58.000 -0.813 0.000 1.295 207 F CB 0.137 38.214 39.000 -1.539 0.000 1.041 207 F HN 0.114 nan 8.300 nan 0.000 0.487 208 I N -3.074 117.457 120.570 -0.065 0.000 2.957 208 I HA 0.371 4.541 4.170 0.000 0.000 0.310 208 I C 0.303 176.541 176.117 0.203 0.000 1.063 208 I CA -0.794 60.575 61.300 0.114 0.000 1.033 208 I CB 1.743 39.831 38.000 0.148 0.000 1.230 208 I HN -0.045 nan 8.210 nan 0.000 0.447 209 Q N 0.236 120.134 119.800 0.163 0.000 2.287 209 Q HA 0.122 4.462 4.340 0.000 0.000 0.201 209 Q C -0.138 175.942 176.000 0.133 0.000 0.946 209 Q CA 0.529 56.411 55.803 0.132 0.000 0.868 209 Q CB 0.318 29.107 28.738 0.085 0.000 0.967 209 Q HN 0.710 nan 8.270 nan 0.000 0.516 210 D N -0.684 119.801 120.400 0.142 0.000 2.192 210 D HA 0.284 4.924 4.640 0.000 0.000 0.246 210 D C 0.107 176.518 176.300 0.184 0.000 1.042 210 D CA -0.172 53.906 54.000 0.130 0.000 0.847 210 D CB 1.820 42.685 40.800 0.108 0.000 1.186 210 D HN 0.098 nan 8.370 nan 0.000 0.461 211 A N 3.340 126.247 122.820 0.145 0.000 2.070 211 A HA -0.210 4.110 4.320 0.000 0.000 0.220 211 A C 1.803 179.513 177.584 0.211 0.000 1.159 211 A CA 1.497 53.621 52.037 0.145 0.000 0.656 211 A CB -0.845 18.165 19.000 0.017 0.000 0.800 211 A HN 0.852 nan 8.150 nan 0.000 0.453 212 H N -0.350 118.790 119.070 0.117 0.000 2.518 212 H HA -0.013 4.543 4.556 0.000 0.000 0.289 212 H C 1.228 176.650 175.328 0.156 0.000 1.051 212 H CA 1.433 57.550 56.048 0.115 0.000 1.280 212 H CB 0.240 30.051 29.762 0.082 0.000 1.380 212 H HN 0.233 nan 8.280 nan 0.000 0.566 213 K N -0.381 120.224 120.400 0.341 0.000 2.358 213 K HA -0.028 4.292 4.320 0.000 0.000 0.197 213 K C 1.322 178.112 176.600 0.317 0.000 1.025 213 K CA -0.097 56.391 56.287 0.335 0.000 1.104 213 K CB -0.131 32.588 32.500 0.364 0.000 0.855 213 K HN 0.305 nan 8.250 nan 0.000 0.531 214 F N 3.152 123.191 119.950 0.147 0.000 2.043 214 F HA -0.221 4.307 4.527 0.000 0.000 0.297 214 F C -0.822 175.027 175.800 0.083 0.000 1.118 214 F CA 1.944 60.033 58.000 0.149 0.000 1.202 214 F CB -0.657 38.410 39.000 0.111 0.000 0.965 214 F HN 0.054 nan 8.300 nan 0.000 0.482 215 P HA -0.141 nan 4.420 nan 0.000 0.218 215 P C 0.941 178.013 177.300 -0.380 0.000 1.148 215 P CA 1.824 64.751 63.100 -0.289 0.000 0.822 215 P CB -0.083 31.472 31.700 -0.241 0.000 0.784 216 D N -1.017 119.320 120.400 -0.105 0.000 2.077 216 D HA -0.167 4.473 4.640 0.000 0.000 0.193 216 D C 1.787 177.955 176.300 -0.219 0.000 0.989 216 D CA 1.081 55.084 54.000 0.005 0.000 0.831 216 D CB -1.193 39.770 40.800 0.271 0.000 0.979 216 D HN 0.121 nan 8.370 nan 0.000 0.449 217 F N 1.753 121.381 119.950 -0.537 0.000 2.120 217 F HA -0.255 4.272 4.527 0.000 0.000 0.300 217 F C 2.193 177.614 175.800 -0.631 0.000 1.095 217 F CA 1.293 58.698 58.000 -0.992 0.000 1.249 217 F CB -0.272 38.291 39.000 -0.729 0.000 0.995 217 F HN -0.212 nan 8.300 nan 0.000 0.480 218 V N 0.265 119.910 119.914 -0.450 0.000 2.270 218 V HA -0.321 3.799 4.120 0.000 0.000 0.245 218 V C 2.284 178.206 176.094 -0.288 0.000 1.043 218 V CA 2.402 64.430 62.300 -0.454 0.000 1.014 218 V CB -1.028 30.530 31.823 -0.441 0.000 0.645 218 V HN 0.456 nan 8.190 nan 0.000 0.447 219 H N -0.368 118.547 119.070 -0.258 0.000 2.466 219 H HA -0.212 4.344 4.556 0.000 0.000 0.297 219 H C 2.212 177.437 175.328 -0.173 0.000 1.113 219 H CA 1.069 57.023 56.048 -0.157 0.000 1.273 219 H CB 0.090 29.805 29.762 -0.079 0.000 1.371 219 H HN 0.499 nan 8.280 nan 0.000 0.528 220 A N 0.114 122.812 122.820 -0.203 0.000 1.930 220 A HA -0.056 4.264 4.320 0.000 0.000 0.215 220 A C 2.476 179.916 177.584 -0.241 0.000 1.176 220 A CA 1.005 52.894 52.037 -0.246 0.000 0.632 220 A CB -0.521 18.207 19.000 -0.453 0.000 0.819 220 A HN 0.291 nan 8.150 nan 0.000 0.445 221 V N 0.061 119.719 119.914 -0.428 0.000 2.591 221 V HA -0.015 4.105 4.120 0.000 0.000 0.249 221 V C 0.835 176.894 176.094 -0.058 0.000 1.053 221 V CA 0.872 62.982 62.300 -0.316 0.000 1.068 221 V CB -0.512 30.908 31.823 -0.672 0.000 0.689 221 V HN 0.327 nan 8.190 nan 0.000 0.462 222 K N 1.361 121.701 120.400 -0.101 0.000 2.344 222 K HA 0.129 4.449 4.320 0.000 0.000 0.260 222 K C -2.178 174.391 176.600 -0.052 0.000 0.988 222 K CA -1.273 54.973 56.287 -0.068 0.000 0.909 222 K CB -0.558 31.915 32.500 -0.045 0.000 0.968 222 K HN 0.223 nan 8.250 nan 0.000 0.505 223 P HA -0.097 nan 4.420 nan 0.000 0.269 223 P C -0.385 176.874 177.300 -0.069 0.000 1.200 223 P CA 0.610 63.590 63.100 -0.200 0.000 0.779 223 P CB 0.358 31.951 31.700 -0.177 0.000 0.841 224 E N 2.561 122.758 120.200 -0.005 0.000 2.319 224 E HA 0.120 4.470 4.350 0.000 0.000 0.268 224 E C -1.445 175.158 176.600 0.005 0.000 1.050 224 E CA -1.748 54.709 56.400 0.096 0.000 0.878 224 E CB 0.150 30.007 29.700 0.262 0.000 1.066 224 E HN 0.337 nan 8.360 nan 0.000 0.406 225 P HA -0.242 nan 4.420 nan 0.000 0.215 225 P C 1.195 178.517 177.300 0.036 0.000 1.153 225 P CA 1.593 64.701 63.100 0.014 0.000 0.853 225 P CB -0.123 31.598 31.700 0.034 0.000 0.788 226 H N -1.567 117.539 119.070 0.060 0.000 2.326 226 H HA -0.097 4.459 4.556 0.000 0.000 0.301 226 H C 1.383 176.821 175.328 0.183 0.000 1.081 226 H CA 1.652 57.726 56.048 0.043 0.000 1.334 226 H CB -1.233 28.476 29.762 -0.088 0.000 1.385 226 H HN 0.332 nan 8.280 nan 0.000 0.504 227 W N -0.186 120.790 121.300 -0.540 0.000 2.714 227 W HA 0.698 5.358 4.660 0.000 0.000 0.353 227 W C 0.411 176.785 176.519 -0.241 0.000 0.999 227 W CA -1.216 55.952 57.345 -0.296 0.000 1.629 227 W CB -0.705 28.625 29.460 -0.217 0.000 1.106 227 W HN 0.424 nan 8.180 nan 0.000 0.545 228 A N 1.376 124.164 122.820 -0.052 0.000 2.667 228 A HA -0.137 4.183 4.320 0.000 0.000 0.298 228 A C -0.379 176.991 177.584 -0.357 0.000 1.483 228 A CA 1.523 53.460 52.037 -0.168 0.000 0.738 228 A CB -2.384 16.541 19.000 -0.125 0.000 1.067 228 A HN 0.477 nan 8.150 nan 0.000 0.451 229 I N 0.076 120.334 120.570 -0.521 0.000 2.865 229 I HA 0.536 4.706 4.170 0.000 0.000 0.302 229 I C -2.381 173.481 176.117 -0.424 0.000 1.140 229 I CA -2.475 58.450 61.300 -0.625 0.000 1.021 229 I CB 2.828 40.099 38.000 -1.214 0.000 1.233 229 I HN 0.194 nan 8.210 nan 0.000 0.427 230 P HA 0.262 nan 4.420 nan 0.000 0.283 230 P C -1.467 175.650 177.300 -0.306 0.000 1.278 230 P CA -0.714 62.162 63.100 -0.374 0.000 0.834 230 P CB 1.123 32.653 31.700 -0.284 0.000 1.150 231 Q N 0.222 119.886 119.800 -0.228 0.000 2.286 231 Q HA 0.470 4.810 4.340 0.000 0.000 0.257 231 Q C 0.853 176.771 176.000 -0.135 0.000 0.941 231 Q CA 0.820 56.523 55.803 -0.167 0.000 0.912 231 Q CB -0.476 28.182 28.738 -0.134 0.000 1.192 231 Q HN 0.802 nan 8.270 nan 0.000 0.410 232 G N 3.644 112.373 108.800 -0.120 0.000 2.338 232 G HA2 -0.270 3.690 3.960 0.000 0.000 0.296 232 G HA3 -0.270 3.690 3.960 0.000 0.000 0.296 232 G C -0.561 174.285 174.900 -0.090 0.000 1.040 232 G CA 0.546 45.592 45.100 -0.090 0.000 1.004 232 G HN 0.549 nan 8.290 nan 0.000 0.509 233 Q N -1.283 118.447 119.800 -0.116 0.000 2.320 233 Q HA 0.477 4.817 4.340 0.000 0.000 0.272 233 Q C 0.672 176.617 176.000 -0.091 0.000 1.023 233 Q CA -0.173 55.579 55.803 -0.085 0.000 0.855 233 Q CB 1.682 30.388 28.738 -0.053 0.000 1.367 233 Q HN 0.453 nan 8.270 nan 0.000 0.406 234 S N -0.580 115.014 115.700 -0.176 0.000 2.548 234 S HA 0.156 4.626 4.470 0.000 0.000 0.215 234 S C 1.045 175.655 174.600 0.016 0.000 0.976 234 S CA 0.118 58.021 58.200 -0.496 0.000 0.908 234 S CB 0.340 62.727 63.200 -1.356 0.000 0.781 234 S HN 0.613 nan 8.310 nan 0.000 0.519 235 A N 2.526 125.508 122.820 0.270 0.000 3.051 235 A HA 0.456 4.776 4.320 0.000 0.000 0.257 235 A C 0.261 178.128 177.584 0.471 0.000 1.785 235 A CA -0.509 51.790 52.037 0.436 0.000 1.420 235 A CB -1.312 17.845 19.000 0.262 0.000 1.063 235 A HN 0.873 nan 8.150 nan 0.000 0.630 236 H N -3.529 115.745 119.070 0.339 0.000 2.947 236 H HA 0.594 5.150 4.556 0.000 0.000 0.290 236 H C -0.174 175.386 175.328 0.386 0.000 1.430 236 H CA -0.831 55.394 56.048 0.295 0.000 1.189 236 H CB 0.426 30.316 29.762 0.214 0.000 1.875 236 H HN 0.051 nan 8.280 nan 0.000 0.568 237 D N 0.039 120.593 120.400 0.258 0.000 2.075 237 D HA -0.143 4.497 4.640 0.000 0.000 0.196 237 D C 2.201 178.552 176.300 0.086 0.000 0.985 237 D CA 2.980 57.090 54.000 0.183 0.000 0.834 237 D CB -0.703 40.193 40.800 0.160 0.000 0.987 237 D HN 0.759 nan 8.370 nan 0.000 0.452 238 T N -0.663 113.906 114.554 0.024 0.000 2.721 238 T HA -0.275 4.075 4.350 0.000 0.000 0.268 238 T C 1.917 176.536 174.700 -0.135 0.000 1.038 238 T CA 1.068 63.156 62.100 -0.019 0.000 1.145 238 T CB -0.837 68.057 68.868 0.043 0.000 0.858 238 T HN 0.100 nan 8.240 nan 0.000 0.459 239 F N 1.065 120.682 119.950 -0.556 0.000 2.026 239 F HA 0.016 4.543 4.527 0.000 0.000 0.296 239 F C 1.952 177.521 175.800 -0.387 0.000 1.133 239 F CA 0.813 58.431 58.000 -0.636 0.000 1.188 239 F CB -0.773 37.688 39.000 -0.899 0.000 0.968 239 F HN 0.167 nan 8.300 nan 0.000 0.476 240 W N 0.436 121.632 121.300 -0.173 0.000 2.584 240 W HA -0.041 4.619 4.660 0.000 0.000 0.264 240 W C 2.297 178.729 176.519 -0.147 0.000 1.264 240 W CA 0.798 58.018 57.345 -0.208 0.000 1.306 240 W CB -0.557 28.897 29.460 -0.011 0.000 1.110 240 W HN 0.090 nan 8.180 nan 0.000 0.606 241 D N -0.192 120.270 120.400 0.104 0.000 2.087 241 D HA -0.311 4.329 4.640 0.000 0.000 0.192 241 D C 1.884 178.191 176.300 0.012 0.000 0.993 241 D CA 1.623 55.658 54.000 0.057 0.000 0.828 241 D CB -0.678 40.153 40.800 0.052 0.000 0.968 241 D HN 0.184 nan 8.370 nan 0.000 0.448 242 Y N 0.598 120.799 120.300 -0.165 0.000 2.128 242 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 242 Y C 2.374 178.143 175.900 -0.219 0.000 1.154 242 Y CA 1.574 59.565 58.100 -0.182 0.000 1.149 242 Y CB -0.559 37.761 38.460 -0.233 0.000 0.976 242 Y HN -0.104 nan 8.280 nan 0.000 0.505 243 V N 0.037 119.850 119.914 -0.168 0.000 2.231 243 V HA -0.381 3.739 4.120 0.000 0.000 0.248 243 V C 2.714 178.782 176.094 -0.043 0.000 1.054 243 V CA 2.416 64.608 62.300 -0.181 0.000 1.015 243 V CB -1.359 30.214 31.823 -0.418 0.000 0.638 243 V HN 0.675 nan 8.190 nan 0.000 0.444 244 S N 0.040 115.750 115.700 0.017 0.000 2.374 244 S HA -0.220 4.250 4.470 0.000 0.000 0.227 244 S C 1.799 176.384 174.600 -0.025 0.000 1.037 244 S CA 2.074 60.295 58.200 0.034 0.000 1.024 244 S CB -0.687 62.546 63.200 0.056 0.000 0.861 244 S HN 0.520 nan 8.310 nan 0.000 0.456 245 L N 0.310 121.484 121.223 -0.082 0.000 2.599 245 L HA 0.264 4.604 4.340 0.000 0.000 0.230 245 L C 0.925 177.681 176.870 -0.189 0.000 1.141 245 L CA 0.364 55.128 54.840 -0.126 0.000 0.877 245 L CB -0.055 41.915 42.059 -0.149 0.000 1.009 245 L HN 0.318 nan 8.230 nan 0.000 0.447 246 Q N -0.569 119.110 119.800 -0.201 0.000 3.230 246 Q HA 0.209 4.549 4.340 0.000 0.000 0.303 246 Q C -1.818 174.150 176.000 -0.054 0.000 0.884 246 Q CA -1.421 54.262 55.803 -0.199 0.000 0.859 246 Q CB 1.193 29.664 28.738 -0.445 0.000 1.432 246 Q HN 0.022 nan 8.270 nan 0.000 0.403 247 P HA -0.296 nan 4.420 nan 0.000 0.218 247 P C 1.206 178.536 177.300 0.049 0.000 1.152 247 P CA 1.580 64.692 63.100 0.020 0.000 0.857 247 P CB 0.162 31.869 31.700 0.012 0.000 0.787 248 E N 0.380 120.605 120.200 0.042 0.000 2.233 248 E HA -0.295 4.055 4.350 0.000 0.000 0.210 248 E C 1.503 178.165 176.600 0.102 0.000 1.046 248 E CA 2.405 58.844 56.400 0.066 0.000 0.844 248 E CB -1.611 28.127 29.700 0.062 0.000 0.741 248 E HN 0.365 nan 8.360 nan 0.000 0.465 249 T N -0.942 113.691 114.554 0.131 0.000 3.072 249 T HA 0.037 4.387 4.350 0.000 0.000 0.266 249 T C 1.983 176.815 174.700 0.220 0.000 1.127 249 T CA 0.658 62.882 62.100 0.206 0.000 1.107 249 T CB -0.322 68.703 68.868 0.261 0.000 0.910 249 T HN 0.201 nan 8.240 nan 0.000 0.513 250 L N 0.076 121.406 121.223 0.177 0.000 2.079 250 L HA -0.096 4.244 4.340 0.000 0.000 0.210 250 L C 2.861 179.884 176.870 0.255 0.000 1.081 250 L CA 1.923 56.884 54.840 0.201 0.000 0.752 250 L CB -0.856 41.295 42.059 0.154 0.000 0.896 250 L HN 0.466 nan 8.230 nan 0.000 0.433 251 H N -0.104 119.028 119.070 0.103 0.000 2.353 251 H HA -0.184 4.372 4.556 0.000 0.000 0.300 251 H C 2.216 177.640 175.328 0.160 0.000 1.090 251 H CA 1.677 57.802 56.048 0.128 0.000 1.327 251 H CB 0.297 30.104 29.762 0.075 0.000 1.383 251 H HN 0.404 nan 8.280 nan 0.000 0.508 252 N N -0.312 118.360 118.700 -0.047 0.000 2.109 252 N HA -0.136 4.604 4.740 0.000 0.000 0.188 252 N C 2.022 177.516 175.510 -0.027 0.000 1.034 252 N CA 1.031 53.864 53.050 -0.361 0.000 0.846 252 N CB 0.245 38.011 38.487 -1.201 0.000 1.010 252 N HN 0.072 nan 8.380 nan 0.000 0.425 253 V N 1.651 121.717 119.914 0.253 0.000 2.313 253 V HA -0.317 3.803 4.120 0.000 0.000 0.253 253 V C 2.450 178.742 176.094 0.331 0.000 1.070 253 V CA 1.713 64.268 62.300 0.426 0.000 1.057 253 V CB -0.533 31.530 31.823 0.399 0.000 0.653 253 V HN 0.391 nan 8.190 nan 0.000 0.450 254 M N -1.024 118.747 119.600 0.285 0.000 2.065 254 M HA -0.179 4.301 4.480 0.000 0.000 0.259 254 M C 1.783 178.178 176.300 0.157 0.000 1.071 254 M CA 2.073 57.501 55.300 0.212 0.000 1.109 254 M CB -0.758 31.966 32.600 0.207 0.000 1.313 254 M HN 0.448 nan 8.290 nan 0.000 0.408 255 W N -0.317 120.992 121.300 0.015 0.000 2.335 255 W HA -0.140 4.520 4.660 0.000 0.000 0.311 255 W C 2.560 179.104 176.519 0.043 0.000 1.213 255 W CA 2.179 59.517 57.345 -0.012 0.000 1.274 255 W CB -1.290 28.091 29.460 -0.131 0.000 1.148 255 W HN 0.354 nan 8.180 nan 0.000 0.498 256 A N -0.189 122.808 122.820 0.295 0.000 1.903 256 A HA -0.274 4.046 4.320 0.000 0.000 0.219 256 A C 1.953 179.667 177.584 0.218 0.000 1.191 256 A CA 2.436 54.626 52.037 0.255 0.000 0.638 256 A CB -0.814 18.373 19.000 0.313 0.000 0.823 256 A HN 0.184 nan 8.150 nan 0.000 0.451 257 M N 0.673 120.410 119.600 0.227 0.000 2.476 257 M HA -0.007 4.473 4.480 0.000 0.000 0.262 257 M C 1.618 177.988 176.300 0.117 0.000 1.079 257 M CA 0.991 56.407 55.300 0.193 0.000 1.104 257 M CB -1.554 31.184 32.600 0.231 0.000 1.409 257 M HN 0.611 nan 8.290 nan 0.000 0.467 258 S N 0.699 116.449 115.700 0.083 0.000 2.618 258 S HA 0.007 4.477 4.470 0.000 0.000 0.254 258 S C 0.714 175.348 174.600 0.056 0.000 1.284 258 S CA -0.034 58.180 58.200 0.022 0.000 0.975 258 S CB 0.633 63.788 63.200 -0.075 0.000 1.022 258 S HN 0.198 nan 8.310 nan 0.000 0.571 259 D N -0.207 120.216 120.400 0.038 0.000 2.340 259 D HA 0.186 4.826 4.640 0.000 0.000 0.220 259 D C 1.538 177.894 176.300 0.094 0.000 1.039 259 D CA 0.097 54.131 54.000 0.057 0.000 0.866 259 D CB -0.031 40.791 40.800 0.038 0.000 0.913 259 D HN 0.278 nan 8.370 nan 0.000 0.523 260 R N -0.230 120.351 120.500 0.136 0.000 2.236 260 R HA 0.135 4.475 4.340 0.000 0.000 0.208 260 R C 1.906 178.327 176.300 0.202 0.000 1.036 260 R CA 0.329 56.559 56.100 0.216 0.000 1.001 260 R CB -0.794 29.729 30.300 0.373 0.000 0.896 260 R HN 0.120 nan 8.270 nan 0.000 0.464 261 G N 0.943 109.844 108.800 0.168 0.000 2.712 261 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 261 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 261 G C 0.732 175.700 174.900 0.113 0.000 1.142 261 G CA 0.112 45.305 45.100 0.156 0.000 0.789 261 G HN 0.381 nan 8.290 nan 0.000 0.535 262 I N -1.477 119.147 120.570 0.091 0.000 2.917 262 I HA 0.355 4.525 4.170 0.000 0.000 0.292 262 I C -2.718 173.420 176.117 0.036 0.000 1.510 262 I CA -2.353 58.979 61.300 0.053 0.000 0.858 262 I CB 1.522 39.546 38.000 0.040 0.000 1.862 262 I HN -0.259 nan 8.210 nan 0.000 0.615 263 P HA 0.250 nan 4.420 nan 0.000 0.274 263 P C 0.352 177.622 177.300 -0.050 0.000 1.237 263 P CA -0.357 62.755 63.100 0.019 0.000 0.793 263 P CB 1.017 32.745 31.700 0.046 0.000 0.977 264 R N 0.046 120.511 120.500 -0.059 0.000 2.189 264 R HA 0.201 4.541 4.340 0.000 0.000 0.203 264 R C 0.348 176.545 176.300 -0.172 0.000 1.012 264 R CA 0.128 56.171 56.100 -0.095 0.000 1.015 264 R CB -0.120 30.144 30.300 -0.060 0.000 0.938 264 R HN 0.531 nan 8.270 nan 0.000 0.472 265 S N -1.505 114.076 115.700 -0.198 0.000 2.537 265 S HA 0.240 4.710 4.470 0.000 0.000 0.271 265 S C -0.171 174.238 174.600 -0.319 0.000 1.148 265 S CA -1.011 56.999 58.200 -0.317 0.000 0.868 265 S CB 0.766 63.835 63.200 -0.218 0.000 1.115 265 S HN 0.048 nan 8.310 nan 0.000 0.461 266 Y N 2.114 122.177 120.300 -0.395 0.000 2.193 266 Y HA -0.125 4.425 4.550 0.000 0.000 0.285 266 Y C 2.661 178.164 175.900 -0.662 0.000 1.166 266 Y CA 1.729 59.373 58.100 -0.760 0.000 1.181 266 Y CB -0.712 36.934 38.460 -1.356 0.000 0.976 266 Y HN 0.695 nan 8.280 nan 0.000 0.520 267 R N -0.433 119.895 120.500 -0.286 0.000 2.159 267 R HA -0.110 4.230 4.340 0.000 0.000 0.237 267 R C 1.215 177.462 176.300 -0.089 0.000 1.131 267 R CA 1.766 57.759 56.100 -0.179 0.000 0.982 267 R CB -1.246 28.982 30.300 -0.120 0.000 0.868 267 R HN 0.435 nan 8.270 nan 0.000 0.453 268 T N -2.511 112.001 114.554 -0.070 0.000 3.215 268 T HA 0.315 4.665 4.350 0.000 0.000 0.271 268 T C 0.436 175.164 174.700 0.047 0.000 1.012 268 T CA -0.406 61.696 62.100 0.003 0.000 0.899 268 T CB 0.158 69.029 68.868 0.005 0.000 1.089 268 T HN -0.007 nan 8.240 nan 0.000 0.552 269 M N 2.154 121.777 119.600 0.037 0.000 2.250 269 M HA 0.343 4.823 4.480 0.000 0.000 0.344 269 M C -0.014 176.428 176.300 0.236 0.000 1.150 269 M CA -0.249 55.130 55.300 0.132 0.000 1.147 269 M CB 0.979 33.643 32.600 0.108 0.000 1.498 269 M HN 0.170 nan 8.290 nan 0.000 0.461 270 E N 1.284 121.636 120.200 0.253 0.000 2.280 270 E HA 0.624 4.974 4.350 0.000 0.000 0.261 270 E C -0.426 176.257 176.600 0.138 0.000 1.088 270 E CA -0.640 55.855 56.400 0.158 0.000 0.915 270 E CB 1.430 31.184 29.700 0.091 0.000 1.141 270 E HN 0.819 nan 8.360 nan 0.000 0.433 271 G N 0.510 109.147 108.800 -0.271 0.000 2.667 271 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 271 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 271 G C -1.554 172.856 174.900 -0.817 0.000 1.377 271 G CA -0.569 44.356 45.100 -0.292 0.000 0.964 271 G HN 0.271 nan 8.290 nan 0.000 0.493 272 F N -0.072 119.823 119.950 -0.091 0.000 2.591 272 F HA 0.537 5.064 4.527 0.000 0.000 0.309 272 F C 1.079 176.795 175.800 -0.139 0.000 1.098 272 F CA -0.570 57.291 58.000 -0.232 0.000 0.937 272 F CB 2.644 41.463 39.000 -0.302 0.000 1.250 272 F HN 0.613 nan 8.300 nan 0.000 0.447 273 G N 0.795 109.646 108.800 0.086 0.000 2.712 273 G HA2 0.155 4.115 3.960 0.000 0.000 0.212 273 G HA3 0.155 4.115 3.960 0.000 0.000 0.212 273 G C 1.195 176.172 174.900 0.129 0.000 1.142 273 G CA 0.714 45.940 45.100 0.209 0.000 0.789 273 G HN 0.811 nan 8.290 nan 0.000 0.535 274 I N -0.841 119.726 120.570 -0.004 0.000 4.701 274 I HA -0.350 3.820 4.170 0.000 0.000 0.046 274 I C 0.733 176.735 176.117 -0.191 0.000 0.626 274 I CA 1.624 62.809 61.300 -0.190 0.000 0.723 274 I CB -1.188 36.606 38.000 -0.343 0.000 0.675 274 I HN 0.260 nan 8.210 nan 0.000 0.157 275 H N 2.021 121.092 119.070 0.002 0.000 2.836 275 H HA 0.178 4.734 4.556 0.000 0.000 0.368 275 H C 0.097 175.321 175.328 -0.174 0.000 1.164 275 H CA 0.822 56.759 56.048 -0.185 0.000 1.425 275 H CB 0.164 29.623 29.762 -0.504 0.000 1.414 275 H HN 0.227 nan 8.280 nan 0.000 0.614 276 T N 3.580 118.068 114.554 -0.110 0.000 2.749 276 T HA 0.298 4.648 4.350 0.000 0.000 0.295 276 T C 0.173 174.768 174.700 -0.175 0.000 0.936 276 T CA -0.188 61.855 62.100 -0.095 0.000 1.060 276 T CB -0.065 68.727 68.868 -0.126 0.000 0.904 276 T HN 0.220 nan 8.240 nan 0.000 0.500 277 F N 1.292 121.226 119.950 -0.027 0.000 2.611 277 F HA 0.631 5.158 4.527 0.000 0.000 0.374 277 F C 1.041 176.865 175.800 0.040 0.000 1.110 277 F CA -1.290 56.718 58.000 0.013 0.000 1.090 277 F CB 1.325 40.326 39.000 0.002 0.000 1.388 277 F HN 0.155 nan 8.300 nan 0.000 0.501 278 R N 0.860 121.501 120.500 0.234 0.000 2.562 278 R HA 0.559 4.899 4.340 0.000 0.000 0.298 278 R C -1.540 174.776 176.300 0.028 0.000 0.961 278 R CA -0.822 55.313 56.100 0.059 0.000 0.881 278 R CB 1.700 31.980 30.300 -0.034 0.000 1.159 278 R HN 0.473 nan 8.270 nan 0.000 0.450 279 L N 4.558 125.759 121.223 -0.036 0.000 2.276 279 L HA 0.391 4.731 4.340 0.000 0.000 0.286 279 L C -0.449 176.372 176.870 -0.082 0.000 1.061 279 L CA -0.754 54.053 54.840 -0.054 0.000 0.807 279 L CB 0.986 43.010 42.059 -0.058 0.000 1.177 279 L HN 0.343 nan 8.230 nan 0.000 0.429 280 I N 3.394 123.919 120.570 -0.076 0.000 2.362 280 I HA 0.248 4.418 4.170 0.000 0.000 0.289 280 I C 0.140 176.213 176.117 -0.074 0.000 0.994 280 I CA -0.905 60.348 61.300 -0.078 0.000 1.158 280 I CB 1.071 39.031 38.000 -0.066 0.000 1.315 280 I HN 0.586 nan 8.210 nan 0.000 0.451 281 N N 4.905 123.563 118.700 -0.070 0.000 2.413 281 N HA 0.344 5.084 4.740 0.000 0.000 0.266 281 N C 0.924 176.403 175.510 -0.052 0.000 1.238 281 N CA -0.186 52.827 53.050 -0.062 0.000 0.972 281 N CB 0.522 38.975 38.487 -0.057 0.000 1.210 281 N HN 0.524 nan 8.380 nan 0.000 0.547 282 A N -0.511 122.282 122.820 -0.045 0.000 2.084 282 A HA -0.173 4.147 4.320 0.000 0.000 0.221 282 A C 1.569 179.134 177.584 -0.033 0.000 1.161 282 A CA 1.608 53.623 52.037 -0.036 0.000 0.653 282 A CB -0.813 18.168 19.000 -0.031 0.000 0.802 282 A HN 0.819 nan 8.150 nan 0.000 0.457 283 E N -2.174 118.005 120.200 -0.035 0.000 2.474 283 E HA 0.325 4.675 4.350 0.000 0.000 0.195 283 E C 1.133 177.711 176.600 -0.037 0.000 1.039 283 E CA 0.657 57.038 56.400 -0.033 0.000 0.881 283 E CB 0.162 29.843 29.700 -0.032 0.000 0.970 283 E HN 0.696 nan 8.360 nan 0.000 0.486 284 G N 1.724 110.498 108.800 -0.043 0.000 2.157 284 G HA2 -0.348 3.612 3.960 0.000 0.000 0.248 284 G HA3 -0.348 3.612 3.960 0.000 0.000 0.248 284 G C 0.276 175.139 174.900 -0.061 0.000 0.979 284 G CA 0.356 45.426 45.100 -0.049 0.000 0.650 284 G HN 0.196 nan 8.290 nan 0.000 0.529 285 K N 1.186 121.547 120.400 -0.064 0.000 2.338 285 K HA 0.659 4.979 4.320 0.000 0.000 0.290 285 K C 0.712 177.249 176.600 -0.106 0.000 1.069 285 K CA 0.487 56.727 56.287 -0.077 0.000 0.941 285 K CB 0.430 32.892 32.500 -0.063 0.000 1.023 285 K HN 0.822 nan 8.250 nan 0.000 0.477 286 A N 4.144 126.877 122.820 -0.144 0.000 2.366 286 A HA 0.377 4.697 4.320 0.000 0.000 0.272 286 A C -0.512 176.912 177.584 -0.268 0.000 1.135 286 A CA -0.293 51.615 52.037 -0.216 0.000 0.804 286 A CB 0.459 19.290 19.000 -0.281 0.000 1.064 286 A HN 0.759 nan 8.150 nan 0.000 0.499 287 T N 2.812 117.218 114.554 -0.247 0.000 2.841 287 T HA 0.505 4.855 4.350 0.000 0.000 0.285 287 T C -0.662 173.918 174.700 -0.200 0.000 0.991 287 T CA -0.081 61.894 62.100 -0.208 0.000 0.966 287 T CB 0.349 69.159 68.868 -0.096 0.000 0.962 287 T HN 0.346 nan 8.240 nan 0.000 0.438 288 F N 2.361 122.291 119.950 -0.033 0.000 2.484 288 F HA 0.506 5.033 4.527 0.000 0.000 0.360 288 F C 0.586 176.347 175.800 -0.065 0.000 1.101 288 F CA -0.345 57.630 58.000 -0.043 0.000 1.251 288 F CB 0.692 39.669 39.000 -0.039 0.000 1.132 288 F HN 0.189 nan 8.300 nan 0.000 0.570 289 V N 4.919 124.899 119.914 0.111 0.000 2.962 289 V HA 0.671 4.791 4.120 0.000 0.000 0.313 289 V C -0.981 175.002 176.094 -0.184 0.000 1.099 289 V CA -0.756 61.491 62.300 -0.089 0.000 0.971 289 V CB 2.252 33.933 31.823 -0.236 0.000 1.028 289 V HN 0.746 nan 8.190 nan 0.000 0.430 290 R N 4.013 124.392 120.500 -0.202 0.000 2.574 290 R HA 0.484 4.824 4.340 0.000 0.000 0.288 290 R C -1.902 174.329 176.300 -0.115 0.000 1.004 290 R CA -0.447 55.553 56.100 -0.167 0.000 0.895 290 R CB 2.060 32.381 30.300 0.036 0.000 1.191 290 R HN 0.608 nan 8.270 nan 0.000 0.444 291 F N 2.751 122.736 119.950 0.059 0.000 2.404 291 F HA 0.374 4.901 4.527 0.000 0.000 0.345 291 F C 0.841 176.476 175.800 -0.275 0.000 1.110 291 F CA -0.125 57.807 58.000 -0.113 0.000 1.130 291 F CB 0.876 39.740 39.000 -0.227 0.000 1.129 291 F HN 0.169 nan 8.300 nan 0.000 0.500 292 H N 2.138 121.133 119.070 -0.126 0.000 2.689 292 H HA 0.185 4.741 4.556 0.000 0.000 0.346 292 H C -1.420 173.664 175.328 -0.406 0.000 1.037 292 H CA -0.906 54.995 56.048 -0.244 0.000 1.234 292 H CB 1.522 31.233 29.762 -0.084 0.000 1.572 292 H HN 0.689 nan 8.280 nan 0.000 0.524 293 W N 2.996 124.158 121.300 -0.231 0.000 2.429 293 W HA 0.371 5.031 4.660 0.000 0.000 0.314 293 W C 0.209 176.686 176.519 -0.070 0.000 1.062 293 W CA -0.689 56.556 57.345 -0.166 0.000 1.211 293 W CB 1.537 30.746 29.460 -0.420 0.000 1.305 293 W HN 0.211 nan 8.180 nan 0.000 0.476 294 K N 5.234 125.821 120.400 0.312 0.000 2.450 294 K HA 0.343 4.663 4.320 0.000 0.000 0.257 294 K C -2.349 174.393 176.600 0.236 0.000 0.953 294 K CA -1.745 54.678 56.287 0.226 0.000 0.844 294 K CB 1.454 34.061 32.500 0.179 0.000 1.103 294 K HN 0.162 nan 8.250 nan 0.000 0.429 295 P HA 0.088 nan 4.420 nan 0.000 0.271 295 P C 0.010 177.389 177.300 0.132 0.000 1.216 295 P CA -0.198 63.001 63.100 0.165 0.000 0.771 295 P CB 0.829 32.608 31.700 0.131 0.000 0.864 296 L N 0.813 122.106 121.223 0.117 0.000 2.628 296 L HA 0.247 4.587 4.340 0.000 0.000 0.229 296 L C 1.340 178.252 176.870 0.070 0.000 1.137 296 L CA -0.165 54.734 54.840 0.098 0.000 0.909 296 L CB -0.143 41.980 42.059 0.107 0.000 1.137 296 L HN 0.396 nan 8.230 nan 0.000 0.470 297 A N 0.000 122.856 122.820 0.060 0.000 2.254 297 A HA 0.000 4.320 4.320 0.000 0.000 0.244 297 A CA 0.000 52.060 52.037 0.039 0.000 0.836 297 A CB 0.000 19.012 19.000 0.021 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486