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_I 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 0.000 174.567 174.600 -0.055 0.000 1.055 75 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 75 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 76 E N 1.793 121.941 120.200 -0.086 0.000 2.287 76 E HA 0.447 4.797 4.350 -0.000 0.000 0.274 76 E C -1.620 174.774 176.600 -0.344 0.000 0.896 76 E CA -0.305 55.970 56.400 -0.208 0.000 0.788 76 E CB 0.712 30.295 29.700 -0.195 0.000 1.244 76 E HN 0.450 nan 8.360 nan 0.000 0.408 77 N N 4.205 122.698 118.700 -0.344 0.000 2.411 77 N HA 0.248 4.988 4.740 -0.000 0.000 0.259 77 N C -1.066 174.212 175.510 -0.387 0.000 1.103 77 N CA -0.149 52.740 53.050 -0.269 0.000 0.954 77 N CB 0.506 38.908 38.487 -0.141 0.000 1.085 77 N HN 0.359 nan 8.380 nan 0.000 0.485 78 Y N 0.644 120.939 120.300 -0.007 0.000 2.562 78 Y HA 0.524 5.074 4.550 -0.000 0.000 0.343 78 Y C 0.216 176.111 175.900 -0.007 0.000 1.025 78 Y CA -1.265 56.831 58.100 -0.007 0.000 1.082 78 Y CB 1.198 39.654 38.460 -0.008 0.000 1.264 78 Y HN 0.422 nan 8.280 nan 0.000 0.478 79 A N 1.851 124.796 122.820 0.209 0.000 2.440 79 A HA 0.413 4.733 4.320 -0.000 0.000 0.251 79 A C -0.745 176.883 177.584 0.074 0.000 1.089 79 A CA -0.409 51.689 52.037 0.101 0.000 0.779 79 A CB -0.028 19.018 19.000 0.077 0.000 1.022 79 A HN 0.666 nan 8.150 nan 0.000 0.492 80 L N 3.597 124.846 121.223 0.043 0.000 2.418 80 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 80 L C 0.643 177.519 176.870 0.010 0.000 1.135 80 L CA 1.081 55.933 54.840 0.020 0.000 0.870 80 L CB 0.180 42.244 42.059 0.009 0.000 1.154 80 L HN 0.878 nan 8.230 nan 0.000 0.462 81 T N 0.550 115.104 114.554 -0.000 0.000 2.887 81 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 81 T C 0.235 174.936 174.700 0.003 0.000 1.087 81 T CA -0.176 61.926 62.100 0.004 0.000 1.009 81 T CB 1.073 69.942 68.868 0.002 0.000 1.203 81 T HN 0.792 nan 8.240 nan 0.000 0.518 82 T N 0.220 114.792 114.554 0.030 0.000 2.726 82 T HA 0.198 4.548 4.350 -0.000 0.000 0.294 82 T C 1.097 175.811 174.700 0.022 0.000 1.013 82 T CA -0.591 61.536 62.100 0.045 0.000 0.996 82 T CB -0.025 68.917 68.868 0.123 0.000 1.016 82 T HN 0.604 nan 8.240 nan 0.000 0.529 83 N N 0.608 119.320 118.700 0.020 0.000 2.573 83 N HA -0.075 4.665 4.740 -0.000 0.000 0.187 83 N C 1.244 176.763 175.510 0.015 0.000 1.107 83 N CA 0.416 53.467 53.050 0.002 0.000 0.918 83 N CB -0.086 38.402 38.487 0.002 0.000 0.966 83 N HN 0.580 nan 8.380 nan 0.000 0.448 84 Q N 0.142 119.965 119.800 0.038 0.000 2.322 84 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 84 Q C 0.529 176.540 176.000 0.019 0.000 0.923 84 Q CA -0.118 55.701 55.803 0.027 0.000 0.949 84 Q CB -0.077 28.680 28.738 0.031 0.000 1.039 84 Q HN 0.352 nan 8.270 nan 0.000 0.496 85 G N 0.689 109.497 108.800 0.012 0.000 2.333 85 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.296 85 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.296 85 G C -0.339 174.576 174.900 0.025 0.000 1.059 85 G CA 0.147 45.249 45.100 0.004 0.000 1.050 85 G HN 0.220 nan 8.290 nan 0.000 0.508 86 V N 0.621 120.564 119.914 0.049 0.000 2.483 86 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 86 V C 0.800 176.931 176.094 0.061 0.000 1.027 86 V CA -1.100 61.244 62.300 0.072 0.000 0.855 86 V CB 1.652 33.558 31.823 0.139 0.000 0.995 86 V HN 0.549 nan 8.190 nan 0.000 0.424 87 R N 4.078 124.607 120.500 0.049 0.000 2.489 87 R HA 0.400 4.740 4.340 -0.000 0.000 0.287 87 R C -0.476 175.840 176.300 0.026 0.000 1.053 87 R CA 0.087 56.207 56.100 0.034 0.000 1.036 87 R CB 0.486 30.805 30.300 0.031 0.000 0.966 87 R HN 0.555 nan 8.270 nan 0.000 0.432 88 I N 1.942 122.517 120.570 0.008 0.000 2.396 88 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 88 I C 0.897 177.007 176.117 -0.011 0.000 0.999 88 I CA 0.330 61.622 61.300 -0.014 0.000 1.310 88 I CB 1.848 39.830 38.000 -0.031 0.000 1.404 88 I HN 0.791 nan 8.210 nan 0.000 0.496 89 A N 3.673 126.482 122.820 -0.019 0.000 1.993 89 A HA 0.112 4.432 4.320 -0.000 0.000 0.207 89 A C 0.447 178.019 177.584 -0.021 0.000 1.224 89 A CA 0.547 52.576 52.037 -0.013 0.000 0.749 89 A CB 0.158 19.154 19.000 -0.007 0.000 0.884 89 A HN 0.642 nan 8.150 nan 0.000 0.467 90 D N -0.259 120.121 120.400 -0.034 0.000 2.505 90 D HA 0.368 5.008 4.640 -0.000 0.000 0.250 90 D C -1.657 174.614 176.300 -0.048 0.000 1.164 90 D CA -0.306 53.672 54.000 -0.036 0.000 0.870 90 D CB 1.396 42.175 40.800 -0.035 0.000 1.160 90 D HN 0.009 nan 8.370 nan 0.000 0.549 91 D N 2.592 122.967 120.400 -0.041 0.000 2.895 91 D HA 0.128 4.768 4.640 -0.000 0.000 0.258 91 D C 0.209 176.483 176.300 -0.044 0.000 1.311 91 D CA 0.084 54.056 54.000 -0.047 0.000 0.843 91 D CB 0.414 41.189 40.800 -0.040 0.000 1.055 91 D HN 0.273 nan 8.370 nan 0.000 0.486 92 Q N -0.808 118.966 119.800 -0.042 0.000 2.179 92 Q HA 0.248 4.588 4.340 -0.000 0.000 0.244 92 Q C -0.184 175.792 176.000 -0.040 0.000 0.808 92 Q CA 0.005 55.784 55.803 -0.040 0.000 0.955 92 Q CB 0.876 29.595 28.738 -0.032 0.000 1.141 92 Q HN 0.170 nan 8.270 nan 0.000 0.485 93 N N 0.912 119.586 118.700 -0.043 0.000 2.262 93 N HA 0.360 5.100 4.740 -0.000 0.000 0.295 93 N C -0.841 174.640 175.510 -0.048 0.000 1.161 93 N CA -0.277 52.749 53.050 -0.040 0.000 0.767 93 N CB 2.035 40.503 38.487 -0.033 0.000 1.499 93 N HN -0.107 nan 8.380 nan 0.000 0.476 94 S N 0.541 116.217 115.700 -0.041 0.000 2.601 94 S HA 0.270 4.740 4.470 -0.000 0.000 0.271 94 S C 0.274 174.850 174.600 -0.040 0.000 1.305 94 S CA -0.767 57.407 58.200 -0.044 0.000 1.022 94 S CB 0.991 64.172 63.200 -0.031 0.000 0.940 94 S HN 0.466 nan 8.310 nan 0.000 0.525 95 L N 3.455 124.650 121.223 -0.046 0.000 2.500 95 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 95 L C 0.325 177.185 176.870 -0.016 0.000 1.149 95 L CA 0.528 55.349 54.840 -0.032 0.000 0.897 95 L CB -0.540 41.499 42.059 -0.035 0.000 1.178 95 L HN 0.787 nan 8.230 nan 0.000 0.473 96 R N 4.287 124.780 120.500 -0.012 0.000 2.912 96 R HA 0.882 5.222 4.340 -0.000 0.000 0.262 96 R C -0.840 175.459 176.300 -0.001 0.000 1.057 96 R CA -0.789 55.307 56.100 -0.005 0.000 0.981 96 R CB 0.940 31.236 30.300 -0.007 0.000 1.201 96 R HN 0.566 nan 8.270 nan 0.000 0.484 97 A N 1.117 123.938 122.820 0.001 0.000 2.671 97 A HA 0.538 4.858 4.320 -0.000 0.000 0.306 97 A C 0.577 178.161 177.584 0.001 0.000 1.473 97 A CA 0.279 52.317 52.037 0.003 0.000 1.155 97 A CB -1.027 17.976 19.000 0.005 0.000 1.123 97 A HN 1.167 nan 8.150 nan 0.000 0.545 98 G N 1.768 110.568 108.800 -0.000 0.000 2.862 98 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 98 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 98 G C 0.775 175.673 174.900 -0.003 0.000 1.134 98 G CA 0.210 45.309 45.100 -0.001 0.000 0.791 98 G HN 1.969 nan 8.290 nan 0.000 0.592 99 S N 1.032 116.729 115.700 -0.004 0.000 2.441 99 S HA -0.189 4.281 4.470 -0.000 0.000 0.242 99 S C 1.695 176.291 174.600 -0.006 0.000 1.018 99 S CA 1.865 60.061 58.200 -0.006 0.000 0.988 99 S CB 0.037 63.233 63.200 -0.006 0.000 0.778 99 S HN 0.830 nan 8.310 nan 0.000 0.498 100 R N 0.836 121.333 120.500 -0.004 0.000 2.577 100 R HA 0.323 4.663 4.340 -0.000 0.000 0.344 100 R C 0.786 177.085 176.300 -0.002 0.000 1.037 100 R CA 0.148 56.246 56.100 -0.004 0.000 1.102 100 R CB 0.535 30.833 30.300 -0.003 0.000 1.313 100 R HN 0.488 nan 8.270 nan 0.000 0.561 101 G N 1.076 109.875 108.800 -0.002 0.000 2.552 101 G HA2 0.411 4.371 3.960 -0.000 0.000 0.318 101 G HA3 0.411 4.371 3.960 -0.000 0.000 0.318 101 G C -2.541 172.359 174.900 -0.001 0.000 1.240 101 G CA -1.033 44.067 45.100 -0.001 0.000 1.002 101 G HN -0.062 nan 8.290 nan 0.000 0.493 102 P HA 0.226 nan 4.420 nan 0.000 0.274 102 P C -0.254 177.048 177.300 0.002 0.000 1.237 102 P CA -0.080 63.022 63.100 0.002 0.000 0.793 102 P CB 0.841 32.544 31.700 0.005 0.000 0.977 103 T N 2.249 116.805 114.554 0.003 0.000 2.884 103 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 103 T C 0.492 175.197 174.700 0.008 0.000 0.998 103 T CA -0.287 61.814 62.100 0.002 0.000 1.124 103 T CB 0.041 68.910 68.868 0.001 0.000 0.931 103 T HN 0.181 nan 8.240 nan 0.000 0.531 104 L N 3.643 124.872 121.223 0.009 0.000 2.350 104 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 104 L C 1.594 178.478 176.870 0.024 0.000 1.099 104 L CA -0.624 54.226 54.840 0.017 0.000 0.808 104 L CB 0.795 42.866 42.059 0.020 0.000 1.149 104 L HN 0.588 nan 8.230 nan 0.000 0.442 105 L N 2.516 123.758 121.223 0.031 0.000 2.191 105 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 105 L C 2.198 179.105 176.870 0.063 0.000 1.103 105 L CA 1.690 56.555 54.840 0.042 0.000 0.769 105 L CB -0.329 41.752 42.059 0.038 0.000 0.908 105 L HN 0.751 nan 8.230 nan 0.000 0.438 106 E N -1.656 118.585 120.200 0.069 0.000 2.478 106 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 106 E C 0.647 177.336 176.600 0.148 0.000 1.046 106 E CA 0.495 56.963 56.400 0.114 0.000 0.870 106 E CB -0.566 29.197 29.700 0.105 0.000 0.818 106 E HN 0.355 nan 8.360 nan 0.000 0.527 107 D N 1.350 121.786 120.400 0.061 0.000 2.540 107 D HA -0.100 4.540 4.640 -0.000 0.000 0.237 107 D C 0.303 176.574 176.300 -0.048 0.000 1.181 107 D CA -0.309 53.672 54.000 -0.030 0.000 1.119 107 D CB -0.329 40.436 40.800 -0.058 0.000 1.119 107 D HN 0.332 nan 8.370 nan 0.000 0.498 108 F N 0.947 120.907 119.950 0.016 0.000 2.408 108 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 108 F C 1.579 177.393 175.800 0.022 0.000 1.090 108 F CA 0.249 58.261 58.000 0.020 0.000 1.427 108 F CB -0.584 38.425 39.000 0.016 0.000 1.070 108 F HN 0.168 nan 8.300 nan 0.000 0.549 109 I N 0.237 120.381 120.570 -0.710 0.000 2.233 109 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 109 I C 2.482 178.503 176.117 -0.160 0.000 1.093 109 I CA 0.997 62.032 61.300 -0.443 0.000 1.380 109 I CB -0.472 37.204 38.000 -0.541 0.000 1.067 109 I HN 0.291 nan 8.210 nan 0.000 0.413 110 L N 1.183 122.322 121.223 -0.140 0.000 1.989 110 L HA -0.209 4.130 4.340 -0.000 0.000 0.211 110 L C 2.723 179.595 176.870 0.004 0.000 1.071 110 L CA 1.835 56.641 54.840 -0.057 0.000 0.749 110 L CB -0.481 41.548 42.059 -0.051 0.000 0.890 110 L HN 0.049 nan 8.230 nan 0.000 0.431 111 R N -0.488 120.028 120.500 0.025 0.000 2.091 111 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 111 R C 2.341 178.700 176.300 0.100 0.000 1.136 111 R CA 1.799 57.942 56.100 0.071 0.000 0.959 111 R CB -0.607 29.744 30.300 0.086 0.000 0.856 111 R HN 0.580 nan 8.270 nan 0.000 0.437 112 E N 1.170 121.431 120.200 0.103 0.000 2.077 112 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 112 E C 1.938 178.618 176.600 0.133 0.000 0.989 112 E CA 1.265 57.742 56.400 0.129 0.000 0.800 112 E CB 0.110 29.891 29.700 0.136 0.000 0.746 112 E HN 0.185 nan 8.360 nan 0.000 0.452 113 K N 0.141 120.591 120.400 0.084 0.000 2.002 113 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 113 K C 2.192 178.885 176.600 0.156 0.000 1.048 113 K CA 1.261 57.600 56.287 0.088 0.000 0.930 113 K CB -0.014 32.497 32.500 0.018 0.000 0.714 113 K HN 0.111 nan 8.250 nan 0.000 0.438 114 I N 1.250 121.900 120.570 0.134 0.000 2.142 114 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 114 I C 2.221 178.473 176.117 0.224 0.000 1.078 114 I CA 1.521 62.935 61.300 0.190 0.000 1.343 114 I CB -1.538 36.538 38.000 0.127 0.000 1.046 114 I HN 0.251 nan 8.210 nan 0.000 0.405 115 T N -0.084 114.581 114.554 0.185 0.000 2.685 115 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 115 T C 1.952 176.801 174.700 0.248 0.000 1.034 115 T CA 1.766 63.994 62.100 0.214 0.000 1.149 115 T CB -0.510 68.478 68.868 0.200 0.000 0.860 115 T HN 0.358 nan 8.240 nan 0.000 0.449 116 H N -0.387 118.793 119.070 0.183 0.000 2.321 116 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 116 H C 2.234 177.667 175.328 0.174 0.000 1.087 116 H CA 1.703 57.852 56.048 0.169 0.000 1.319 116 H CB -0.439 29.399 29.762 0.128 0.000 1.379 116 H HN 0.376 nan 8.280 nan 0.000 0.501 117 F N 2.311 122.339 119.950 0.131 0.000 2.069 117 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 117 F C 2.004 177.776 175.800 -0.047 0.000 1.113 117 F CA 1.853 59.886 58.000 0.054 0.000 1.214 117 F CB -0.647 38.375 39.000 0.037 0.000 0.978 117 F HN 0.081 nan 8.300 nan 0.000 0.474 118 D N -1.025 119.264 120.400 -0.185 0.000 2.271 118 D HA -0.178 4.462 4.640 -0.000 0.000 0.207 118 D C 1.246 177.130 176.300 -0.693 0.000 0.983 118 D CA 1.432 55.134 54.000 -0.497 0.000 0.878 118 D CB -0.372 40.169 40.800 -0.432 0.000 0.920 118 D HN 0.525 nan 8.370 nan 0.000 0.479 119 H N -0.931 118.012 119.070 -0.211 0.000 2.510 119 H HA 0.225 4.781 4.556 -0.000 0.000 0.266 119 H C 1.001 176.193 175.328 -0.227 0.000 1.146 119 H CA -0.143 55.782 56.048 -0.205 0.000 0.993 119 H CB 0.587 30.242 29.762 -0.179 0.000 1.727 119 H HN 0.204 nan 8.280 nan 0.000 0.590 120 E N 1.051 121.150 120.200 -0.168 0.000 2.031 120 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 120 E C 0.573 177.134 176.600 -0.064 0.000 0.994 120 E CA 0.684 57.026 56.400 -0.097 0.000 0.800 120 E CB 0.446 30.105 29.700 -0.068 0.000 0.752 120 E HN 0.188 nan 8.360 nan 0.000 0.447 121 R N 1.269 121.716 120.500 -0.088 0.000 2.438 121 R HA 0.244 4.584 4.340 -0.000 0.000 0.287 121 R C 0.453 176.735 176.300 -0.031 0.000 1.077 121 R CA -0.003 56.065 56.100 -0.054 0.000 1.034 121 R CB 0.462 30.719 30.300 -0.072 0.000 0.993 121 R HN 0.266 nan 8.270 nan 0.000 0.459 122 I N -0.714 119.848 120.570 -0.014 0.000 3.023 122 I HA 0.584 4.754 4.170 -0.000 0.000 0.312 122 I C -2.103 174.013 176.117 -0.002 0.000 1.056 122 I CA -2.941 58.356 61.300 -0.005 0.000 1.033 122 I CB 1.313 39.315 38.000 0.003 0.000 1.233 122 I HN 0.263 nan 8.210 nan 0.000 0.462 123 P HA 0.148 nan 4.420 nan 0.000 0.268 123 P C -1.054 176.252 177.300 0.011 0.000 1.204 123 P CA -0.140 62.963 63.100 0.005 0.000 0.768 123 P CB 0.398 32.104 31.700 0.009 0.000 0.842 124 E N 2.170 122.376 120.200 0.011 0.000 2.374 124 E HA 0.254 4.604 4.350 -0.000 0.000 0.260 124 E C -0.450 176.168 176.600 0.030 0.000 1.101 124 E CA -0.938 55.473 56.400 0.019 0.000 0.907 124 E CB 0.548 30.257 29.700 0.014 0.000 1.014 124 E HN 0.238 nan 8.360 nan 0.000 0.427 125 R N 0.926 121.451 120.500 0.042 0.000 2.697 125 R HA -0.047 4.293 4.340 -0.000 0.000 0.265 125 R C 1.255 177.595 176.300 0.066 0.000 1.009 125 R CA -0.260 55.876 56.100 0.061 0.000 1.099 125 R CB 0.131 30.482 30.300 0.085 0.000 0.965 125 R HN 0.564 nan 8.270 nan 0.000 0.428 126 I N 1.460 122.078 120.570 0.080 0.000 2.127 126 I HA -0.148 4.022 4.170 -0.000 0.000 0.241 126 I C 1.276 177.437 176.117 0.072 0.000 1.075 126 I CA 1.576 62.921 61.300 0.074 0.000 1.334 126 I CB -1.244 36.811 38.000 0.091 0.000 1.040 126 I HN 0.431 nan 8.210 nan 0.000 0.405 127 V N -2.952 117.038 119.914 0.127 0.000 3.113 127 V HA 0.494 4.614 4.120 -0.000 0.000 0.316 127 V C 0.489 176.681 176.094 0.163 0.000 1.125 127 V CA -0.833 61.526 62.300 0.099 0.000 1.026 127 V CB 1.521 33.443 31.823 0.165 0.000 1.080 127 V HN 0.472 nan 8.190 nan 0.000 0.444 128 H N -0.099 119.029 119.070 0.097 0.000 2.791 128 H HA -0.232 4.324 4.556 -0.000 0.000 0.302 128 H C 1.558 176.909 175.328 0.039 0.000 1.198 128 H CA 0.796 56.885 56.048 0.069 0.000 1.145 128 H CB -1.331 28.466 29.762 0.059 0.000 1.385 128 H HN 1.157 nan 8.280 nan 0.000 0.409 129 A N 0.846 123.717 122.820 0.084 0.000 1.865 129 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 129 A C 1.793 179.412 177.584 0.059 0.000 1.191 129 A CA 1.572 53.645 52.037 0.060 0.000 0.623 129 A CB -0.161 18.856 19.000 0.027 0.000 0.826 129 A HN 0.283 nan 8.150 nan 0.000 0.444 130 R N 0.733 121.267 120.500 0.057 0.000 2.291 130 R HA 0.452 4.792 4.340 -0.000 0.000 0.333 130 R C -0.046 176.296 176.300 0.071 0.000 1.082 130 R CA 0.675 56.810 56.100 0.058 0.000 0.948 130 R CB -0.339 29.994 30.300 0.055 0.000 1.009 130 R HN 0.399 nan 8.270 nan 0.000 0.460 131 G N 0.976 109.806 108.800 0.050 0.000 2.672 131 G HA2 0.598 4.558 3.960 -0.000 0.000 0.292 131 G HA3 0.598 4.558 3.960 -0.000 0.000 0.292 131 G C -1.516 173.393 174.900 0.014 0.000 1.375 131 G CA -0.604 44.505 45.100 0.014 0.000 0.890 131 G HN 0.493 nan 8.290 nan 0.000 0.476 132 S N -1.020 114.663 115.700 -0.028 0.000 2.575 132 S HA 0.846 5.316 4.470 -0.000 0.000 0.278 132 S C -0.194 174.327 174.600 -0.131 0.000 1.139 132 S CA -0.272 57.929 58.200 0.002 0.000 0.954 132 S CB 1.697 64.992 63.200 0.159 0.000 1.054 132 S HN 1.432 nan 8.310 nan 0.000 0.483 133 A N 1.654 124.368 122.820 -0.176 0.000 2.485 133 A HA 1.057 5.377 4.320 -0.000 0.000 0.292 133 A C -1.024 176.390 177.584 -0.283 0.000 1.147 133 A CA -0.783 50.977 52.037 -0.462 0.000 0.750 133 A CB 1.624 20.147 19.000 -0.795 0.000 1.331 133 A HN 1.539 nan 8.150 nan 0.000 0.419 134 A N 0.248 122.806 122.820 -0.437 0.000 2.594 134 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 134 A C -1.052 176.493 177.584 -0.065 0.000 1.061 134 A CA -0.677 51.304 52.037 -0.093 0.000 0.689 134 A CB 0.597 19.578 19.000 -0.031 0.000 1.280 134 A HN 0.877 nan 8.150 nan 0.000 0.406 135 H N 0.017 119.243 119.070 0.260 0.000 2.547 135 H HA 0.675 5.231 4.556 -0.000 0.000 0.362 135 H C 0.731 176.111 175.328 0.086 0.000 1.181 135 H CA 0.929 57.123 56.048 0.243 0.000 1.376 135 H CB 1.719 31.571 29.762 0.150 0.000 1.488 135 H HN 1.175 nan 8.280 nan 0.000 0.583 136 G N 0.298 109.225 108.800 0.210 0.000 2.435 136 G HA2 0.347 4.307 3.960 -0.000 0.000 0.296 136 G HA3 0.347 4.307 3.960 -0.000 0.000 0.296 136 G C -2.073 172.929 174.900 0.170 0.000 1.240 136 G CA -0.554 44.600 45.100 0.089 0.000 0.872 136 G HN 0.636 nan 8.290 nan 0.000 0.480 137 Y N -1.785 118.591 120.300 0.127 0.000 2.670 137 Y HA 0.863 5.413 4.550 -0.000 0.000 0.334 137 Y C -1.620 174.453 175.900 0.288 0.000 1.185 137 Y CA -2.433 55.780 58.100 0.188 0.000 1.053 137 Y CB 1.721 40.269 38.460 0.146 0.000 1.298 137 Y HN 1.071 nan 8.280 nan 0.000 0.459 138 F N 2.189 122.406 119.950 0.444 0.000 2.608 138 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 138 F C -1.806 174.238 175.800 0.406 0.000 1.103 138 F CA -0.410 57.828 58.000 0.397 0.000 0.954 138 F CB 2.094 41.373 39.000 0.466 0.000 1.267 138 F HN 0.884 nan 8.300 nan 0.000 0.444 139 Q N 6.301 125.635 119.800 -0.777 0.000 2.340 139 Q HA 0.598 4.938 4.340 -0.000 0.000 0.276 139 Q C -3.257 172.165 176.000 -0.964 0.000 1.048 139 Q CA -2.072 53.355 55.803 -0.628 0.000 0.832 139 Q CB 2.978 31.639 28.738 -0.128 0.000 1.373 139 Q HN 0.386 nan 8.270 nan 0.000 0.409 140 P HA 0.115 nan 4.420 nan 0.000 0.274 140 P C -0.367 176.828 177.300 -0.175 0.000 1.246 140 P CA -0.164 62.712 63.100 -0.374 0.000 0.795 140 P CB 0.567 32.186 31.700 -0.135 0.000 1.006 141 Y N 0.017 120.275 120.300 -0.069 0.000 2.337 141 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 141 Y C 1.150 177.031 175.900 -0.032 0.000 1.123 141 Y CA 0.407 58.484 58.100 -0.038 0.000 1.201 141 Y CB 0.332 38.786 38.460 -0.011 0.000 1.011 141 Y HN 0.332 nan 8.280 nan 0.000 0.545 142 K N -1.046 119.418 120.400 0.108 0.000 2.578 142 K HA 0.257 4.576 4.320 -0.000 0.000 0.269 142 K C -0.908 175.698 176.600 0.010 0.000 0.941 142 K CA -0.834 55.485 56.287 0.054 0.000 0.847 142 K CB 1.297 33.833 32.500 0.060 0.000 1.397 142 K HN -0.228 nan 8.250 nan 0.000 0.422 143 S N 2.077 117.775 115.700 -0.003 0.000 2.596 143 S HA 0.017 4.487 4.470 -0.000 0.000 0.298 143 S C 0.644 175.224 174.600 -0.032 0.000 1.255 143 S CA -0.451 57.734 58.200 -0.025 0.000 1.083 143 S CB -0.258 62.931 63.200 -0.019 0.000 0.837 143 S HN 0.582 nan 8.310 nan 0.000 0.499 144 L N 5.161 126.348 121.223 -0.060 0.000 2.653 144 L HA 0.097 4.437 4.340 -0.000 0.000 0.232 144 L C 2.314 179.145 176.870 -0.064 0.000 1.169 144 L CA 0.295 55.097 54.840 -0.063 0.000 0.951 144 L CB -0.665 41.340 42.059 -0.091 0.000 1.181 144 L HN 0.862 nan 8.230 nan 0.000 0.460 145 S N -0.372 115.295 115.700 -0.055 0.000 2.465 145 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 145 S C 1.341 175.915 174.600 -0.043 0.000 1.000 145 S CA 1.428 59.597 58.200 -0.051 0.000 0.964 145 S CB -0.085 63.092 63.200 -0.039 0.000 0.763 145 S HN 0.413 nan 8.310 nan 0.000 0.512 146 D N 1.578 121.955 120.400 -0.038 0.000 2.144 146 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 146 D C 1.827 178.103 176.300 -0.040 0.000 0.978 146 D CA 1.692 55.672 54.000 -0.033 0.000 0.833 146 D CB -0.196 40.589 40.800 -0.025 0.000 0.961 146 D HN 0.809 nan 8.370 nan 0.000 0.470 147 I N -3.652 116.890 120.570 -0.046 0.000 3.526 147 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 147 I C 0.683 176.764 176.117 -0.060 0.000 1.229 147 I CA 0.095 61.364 61.300 -0.051 0.000 1.408 147 I CB 0.651 38.624 38.000 -0.045 0.000 1.127 147 I HN -0.198 nan 8.210 nan 0.000 0.439 148 T N 1.333 115.845 114.554 -0.070 0.000 2.952 148 T HA 0.291 4.641 4.350 -0.000 0.000 0.305 148 T C 0.132 174.784 174.700 -0.080 0.000 1.064 148 T CA -0.812 61.242 62.100 -0.078 0.000 1.008 148 T CB 1.790 70.600 68.868 -0.097 0.000 1.078 148 T HN 0.398 nan 8.240 nan 0.000 0.459 149 K N 2.913 123.273 120.400 -0.066 0.000 2.591 149 K HA 0.450 4.770 4.320 -0.000 0.000 0.197 149 K C 0.539 177.104 176.600 -0.058 0.000 1.026 149 K CA -0.210 56.044 56.287 -0.055 0.000 1.127 149 K CB -0.157 32.320 32.500 -0.039 0.000 0.871 149 K HN 0.498 nan 8.250 nan 0.000 0.507 150 A N 1.495 124.260 122.820 -0.092 0.000 2.354 150 A HA 0.073 4.393 4.320 -0.000 0.000 0.281 150 A C 0.219 177.763 177.584 -0.068 0.000 1.174 150 A CA -0.465 51.527 52.037 -0.076 0.000 0.828 150 A CB 0.455 19.388 19.000 -0.112 0.000 1.099 150 A HN 0.418 nan 8.150 nan 0.000 0.516 151 D N 2.058 122.476 120.400 0.029 0.000 2.137 151 D HA -0.295 4.345 4.640 -0.000 0.000 0.189 151 D C 1.485 177.833 176.300 0.081 0.000 0.998 151 D CA 2.866 56.902 54.000 0.061 0.000 0.839 151 D CB -0.322 40.538 40.800 0.101 0.000 0.962 151 D HN 0.778 nan 8.370 nan 0.000 0.446 152 F N -0.490 119.461 119.950 0.001 0.000 2.449 152 F HA -0.015 4.512 4.527 0.000 0.000 0.299 152 F C 1.402 177.292 175.800 0.150 0.000 1.092 152 F CA 0.572 58.626 58.000 0.091 0.000 1.446 152 F CB -0.326 38.721 39.000 0.078 0.000 1.084 152 F HN 0.012 nan 8.300 nan 0.000 0.567 153 L N 0.677 121.514 121.223 -0.644 0.000 2.640 153 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 153 L C 1.995 178.738 176.870 -0.213 0.000 1.123 153 L CA 0.523 55.045 54.840 -0.531 0.000 0.900 153 L CB -0.203 41.400 42.059 -0.761 0.000 1.146 153 L HN 0.342 nan 8.230 nan 0.000 0.484 154 S N -1.902 113.724 115.700 -0.122 0.000 2.631 154 S HA 0.062 4.532 4.470 -0.000 0.000 0.217 154 S C 0.123 174.705 174.600 -0.031 0.000 0.958 154 S CA -0.234 57.926 58.200 -0.067 0.000 0.920 154 S CB -0.126 63.047 63.200 -0.045 0.000 0.776 154 S HN 0.421 nan 8.310 nan 0.000 0.517 155 D N 0.104 120.491 120.400 -0.021 0.000 2.530 155 D HA 0.213 4.853 4.640 -0.000 0.000 0.193 155 D C -3.071 173.233 176.300 0.006 0.000 1.243 155 D CA -1.106 52.894 54.000 -0.001 0.000 0.803 155 D CB 1.189 41.995 40.800 0.010 0.000 1.955 155 D HN -0.134 nan 8.370 nan 0.000 0.529 156 P HA 0.086 nan 4.420 nan 0.000 0.237 156 P C 0.557 177.864 177.300 0.012 0.000 1.178 156 P CA 0.409 63.513 63.100 0.006 0.000 0.766 156 P CB 0.296 32.015 31.700 0.032 0.000 0.876 157 N N -0.471 118.239 118.700 0.017 0.000 2.373 157 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 157 N C 0.576 176.104 175.510 0.031 0.000 1.082 157 N CA 0.381 53.442 53.050 0.019 0.000 0.885 157 N CB -0.122 38.374 38.487 0.015 0.000 0.977 157 N HN 0.181 nan 8.380 nan 0.000 0.462 158 K N 1.715 122.144 120.400 0.049 0.000 2.338 158 K HA 0.166 4.486 4.320 -0.000 0.000 0.290 158 K C -0.367 176.310 176.600 0.129 0.000 1.069 158 K CA -0.105 56.237 56.287 0.091 0.000 0.941 158 K CB 0.367 32.934 32.500 0.113 0.000 1.023 158 K HN -0.058 nan 8.250 nan 0.000 0.477 159 I N 4.085 124.728 120.570 0.121 0.000 2.337 159 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 159 I C 0.267 176.543 176.117 0.265 0.000 1.046 159 I CA -0.150 61.248 61.300 0.163 0.000 1.324 159 I CB 1.135 39.158 38.000 0.038 0.000 1.409 159 I HN 0.509 nan 8.210 nan 0.000 0.494 160 T N 8.581 123.399 114.554 0.440 0.000 2.795 160 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 160 T C -2.351 172.618 174.700 0.448 0.000 0.980 160 T CA -1.221 61.166 62.100 0.479 0.000 1.012 160 T CB 1.614 70.879 68.868 0.662 0.000 0.936 160 T HN 0.335 nan 8.240 nan 0.000 0.457 161 P HA 0.428 nan 4.420 nan 0.000 0.274 161 P C -1.006 176.529 177.300 0.392 0.000 1.231 161 P CA -0.547 62.720 63.100 0.279 0.000 0.790 161 P CB 0.701 32.435 31.700 0.057 0.000 0.951 162 V N -0.529 119.567 119.914 0.303 0.000 3.012 162 V HA 0.717 4.837 4.120 -0.000 0.000 0.307 162 V C -1.718 174.542 176.094 0.278 0.000 1.166 162 V CA -0.884 61.549 62.300 0.222 0.000 0.974 162 V CB 2.055 33.755 31.823 -0.206 0.000 1.040 162 V HN 0.319 nan 8.190 nan 0.000 0.428 163 F N 3.523 123.496 119.950 0.038 0.000 2.495 163 F HA 0.893 5.420 4.527 -0.000 0.000 0.327 163 F C -0.712 174.887 175.800 -0.334 0.000 1.103 163 F CA -1.156 56.747 58.000 -0.162 0.000 0.949 163 F CB 2.110 41.068 39.000 -0.069 0.000 1.142 163 F HN 0.556 nan 8.300 nan 0.000 0.457 164 V N 6.606 125.935 119.914 -0.975 0.000 2.525 164 V HA 0.497 4.617 4.120 -0.000 0.000 0.299 164 V C -0.768 174.616 176.094 -1.183 0.000 1.034 164 V CA -0.813 60.905 62.300 -0.970 0.000 0.863 164 V CB 1.926 33.231 31.823 -0.863 0.000 0.999 164 V HN 0.723 nan 8.190 nan 0.000 0.423 165 R N 4.111 123.998 120.500 -1.022 0.000 2.393 165 R HA 0.660 5.000 4.340 -0.000 0.000 0.315 165 R C -1.494 174.282 176.300 -0.874 0.000 0.952 165 R CA -0.374 55.220 56.100 -0.842 0.000 0.842 165 R CB 1.003 30.976 30.300 -0.546 0.000 1.163 165 R HN 0.533 nan 8.270 nan 0.000 0.450 166 F N 1.903 121.505 119.950 -0.580 0.000 2.432 166 F HA 0.539 5.066 4.527 -0.000 0.000 0.329 166 F C 0.348 175.816 175.800 -0.554 0.000 1.076 166 F CA -0.374 57.181 58.000 -0.740 0.000 1.018 166 F CB 2.155 40.261 39.000 -1.491 0.000 1.201 166 F HN 0.543 nan 8.300 nan 0.000 0.489 167 S N -1.146 114.467 115.700 -0.145 0.000 2.547 167 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 167 S C -0.626 174.090 174.600 0.193 0.000 1.150 167 S CA -1.082 57.156 58.200 0.063 0.000 0.850 167 S CB 1.179 64.473 63.200 0.155 0.000 1.118 167 S HN 0.737 nan 8.310 nan 0.000 0.461 168 T N -0.922 113.741 114.554 0.180 0.000 2.793 168 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 168 T C 0.929 175.651 174.700 0.036 0.000 1.038 168 T CA -0.195 61.991 62.100 0.143 0.000 0.948 168 T CB 0.258 69.186 68.868 0.100 0.000 1.231 168 T HN 0.572 nan 8.240 nan 0.000 0.538 169 V N -0.081 119.804 119.914 -0.049 0.000 2.840 169 V HA 0.082 4.202 4.120 -0.000 0.000 0.234 169 V C 2.826 178.830 176.094 -0.151 0.000 1.159 169 V CA 0.416 62.563 62.300 -0.255 0.000 1.194 169 V CB -0.543 31.209 31.823 -0.119 0.000 0.971 169 V HN 0.875 nan 8.190 nan 0.000 0.494 170 Q N 1.011 120.758 119.800 -0.089 0.000 2.049 170 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 170 Q C 1.314 177.266 176.000 -0.081 0.000 0.971 170 Q CA 1.505 57.247 55.803 -0.102 0.000 0.833 170 Q CB -0.382 28.283 28.738 -0.122 0.000 0.896 170 Q HN 0.595 nan 8.270 nan 0.000 0.434 171 G N -0.286 108.478 108.800 -0.059 0.000 2.634 171 G HA2 0.366 4.326 3.960 -0.000 0.000 0.255 171 G HA3 0.366 4.326 3.960 -0.000 0.000 0.255 171 G C 0.127 175.008 174.900 -0.032 0.000 1.205 171 G CA 0.039 45.109 45.100 -0.050 0.000 0.884 171 G HN 0.361 nan 8.290 nan 0.000 0.549 172 G N -1.360 107.420 108.800 -0.033 0.000 2.653 172 G HA2 0.479 4.439 3.960 -0.000 0.000 0.265 172 G HA3 0.479 4.439 3.960 -0.000 0.000 0.265 172 G C 1.353 176.251 174.900 -0.003 0.000 1.237 172 G CA 0.449 45.537 45.100 -0.020 0.000 0.946 172 G HN 1.097 nan 8.290 nan 0.000 0.522 173 A N -0.873 121.949 122.820 0.003 0.000 2.076 173 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 173 A C 2.045 179.636 177.584 0.012 0.000 1.160 173 A CA 2.018 54.064 52.037 0.014 0.000 0.653 173 A CB -0.280 18.728 19.000 0.013 0.000 0.801 173 A HN 1.245 nan 8.150 nan 0.000 0.455 174 G N -0.459 108.342 108.800 0.001 0.000 3.774 174 G HA2 0.388 4.348 3.960 -0.000 0.000 0.287 174 G HA3 0.388 4.348 3.960 -0.000 0.000 0.287 174 G C 0.439 175.334 174.900 -0.009 0.000 1.030 174 G CA 0.664 45.763 45.100 -0.002 0.000 0.824 174 G HN 0.615 nan 8.290 nan 0.000 0.518 175 S N -0.155 115.540 115.700 -0.009 0.000 2.681 175 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 175 S C 0.613 175.211 174.600 -0.002 0.000 1.209 175 S CA -0.111 58.080 58.200 -0.016 0.000 0.988 175 S CB 1.694 64.879 63.200 -0.025 0.000 1.006 175 S HN 0.657 nan 8.310 nan 0.000 0.558 176 A N 0.420 123.235 122.820 -0.009 0.000 2.425 176 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 176 A C 0.694 178.287 177.584 0.015 0.000 1.077 176 A CA -0.318 51.718 52.037 -0.002 0.000 0.781 176 A CB -0.306 18.687 19.000 -0.013 0.000 1.020 176 A HN 0.884 nan 8.150 nan 0.000 0.494 177 D N 0.154 120.563 120.400 0.015 0.000 2.249 177 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 177 D C 0.745 177.051 176.300 0.009 0.000 0.962 177 D CA 1.780 55.798 54.000 0.030 0.000 0.860 177 D CB -0.025 40.771 40.800 -0.008 0.000 0.955 177 D HN 0.616 nan 8.370 nan 0.000 0.505 178 T N 0.454 115.002 114.554 -0.010 0.000 3.465 178 T HA 0.418 4.768 4.350 -0.000 0.000 0.323 178 T C 0.380 175.081 174.700 0.000 0.000 1.774 178 T CA -0.632 61.458 62.100 -0.017 0.000 1.348 178 T CB -0.155 68.695 68.868 -0.030 0.000 1.147 178 T HN -0.133 nan 8.240 nan 0.000 0.778 179 V N -1.215 118.709 119.914 0.017 0.000 3.046 179 V HA 0.663 4.783 4.120 -0.000 0.000 0.316 179 V C 0.019 176.136 176.094 0.038 0.000 1.104 179 V CA -1.924 60.388 62.300 0.019 0.000 1.006 179 V CB 1.968 33.797 31.823 0.009 0.000 1.058 179 V HN 0.521 nan 8.190 nan 0.000 0.440 180 R N 1.340 121.862 120.500 0.038 0.000 2.267 180 R HA 0.571 4.911 4.340 -0.000 0.000 0.319 180 R C -1.102 175.231 176.300 0.055 0.000 1.067 180 R CA 0.224 56.361 56.100 0.060 0.000 0.936 180 R CB 0.191 30.531 30.300 0.067 0.000 1.006 180 R HN 1.041 nan 8.270 nan 0.000 0.452 181 D N 3.035 123.492 120.400 0.095 0.000 2.926 181 D HA 0.109 4.749 4.640 -0.000 0.000 0.272 181 D C -0.749 175.657 176.300 0.177 0.000 1.172 181 D CA -0.598 53.468 54.000 0.110 0.000 0.731 181 D CB 0.923 41.764 40.800 0.068 0.000 1.282 181 D HN 0.240 nan 8.370 nan 0.000 0.430 182 I N 1.498 122.205 120.570 0.228 0.000 2.779 182 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 182 I C 0.879 177.146 176.117 0.251 0.000 1.134 182 I CA -0.095 61.357 61.300 0.253 0.000 1.398 182 I CB 0.033 38.227 38.000 0.323 0.000 1.404 182 I HN 0.296 nan 8.210 nan 0.000 0.587 183 R N 3.121 123.786 120.500 0.276 0.000 2.832 183 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 183 R C -0.076 176.427 176.300 0.337 0.000 0.996 183 R CA -0.941 55.338 56.100 0.298 0.000 0.977 183 R CB 0.766 31.246 30.300 0.299 0.000 1.168 183 R HN 0.770 nan 8.270 nan 0.000 0.482 184 G N -0.007 108.990 108.800 0.327 0.000 2.471 184 G HA2 0.660 4.620 3.960 -0.000 0.000 0.332 184 G HA3 0.660 4.620 3.960 -0.000 0.000 0.332 184 G C -1.567 173.457 174.900 0.207 0.000 1.176 184 G CA -0.273 44.963 45.100 0.226 0.000 0.949 184 G HN 0.338 nan 8.290 nan 0.000 0.488 185 F N 0.884 120.784 119.950 -0.084 0.000 3.483 185 F HA 0.645 5.172 4.527 -0.000 0.000 0.393 185 F C -0.638 175.005 175.800 -0.261 0.000 1.240 185 F CA -1.708 56.207 58.000 -0.142 0.000 1.320 185 F CB 0.708 39.760 39.000 0.087 0.000 1.965 185 F HN 0.744 nan 8.300 nan 0.000 0.715 186 A N 3.062 125.845 122.820 -0.062 0.000 2.342 186 A HA 0.862 5.182 4.320 -0.000 0.000 0.323 186 A C -0.774 176.619 177.584 -0.319 0.000 1.125 186 A CA -0.575 51.342 52.037 -0.200 0.000 0.785 186 A CB 1.393 20.231 19.000 -0.269 0.000 1.221 186 A HN 0.525 nan 8.150 nan 0.000 0.463 187 T N 2.047 116.413 114.554 -0.314 0.000 2.881 187 T HA 0.363 4.713 4.350 -0.000 0.000 0.291 187 T C -0.592 173.812 174.700 -0.494 0.000 0.990 187 T CA -0.452 61.379 62.100 -0.448 0.000 0.976 187 T CB 1.031 69.647 68.868 -0.420 0.000 0.970 187 T HN 0.611 nan 8.240 nan 0.000 0.438 188 K N 3.463 123.571 120.400 -0.487 0.000 2.253 188 K HA 0.467 4.787 4.320 -0.000 0.000 0.277 188 K C -1.226 175.046 176.600 -0.547 0.000 1.053 188 K CA -0.553 55.449 56.287 -0.475 0.000 0.892 188 K CB 0.419 32.677 32.500 -0.404 0.000 1.102 188 K HN 0.411 nan 8.250 nan 0.000 0.469 189 F N 4.120 123.802 119.950 -0.447 0.000 2.385 189 F HA 0.228 4.755 4.527 -0.000 0.000 0.360 189 F C -0.273 175.370 175.800 -0.261 0.000 1.122 189 F CA -0.564 57.264 58.000 -0.286 0.000 1.090 189 F CB 0.770 39.508 39.000 -0.436 0.000 1.150 189 F HN 0.479 nan 8.300 nan 0.000 0.472 190 Y N 1.828 122.192 120.300 0.105 0.000 2.735 190 Y HA 0.136 4.686 4.550 -0.000 0.000 0.354 190 Y C 1.279 177.245 175.900 0.109 0.000 1.288 190 Y CA -0.882 57.270 58.100 0.088 0.000 1.836 190 Y CB -0.604 37.901 38.460 0.076 0.000 1.920 190 Y HN 0.552 nan 8.280 nan 0.000 0.438 191 T N -2.622 112.041 114.554 0.180 0.000 2.734 191 T HA -0.011 4.339 4.350 -0.000 0.000 0.314 191 T C 0.979 175.773 174.700 0.155 0.000 1.057 191 T CA -0.432 61.772 62.100 0.173 0.000 1.047 191 T CB 0.828 69.755 68.868 0.099 0.000 0.991 191 T HN 0.657 nan 8.240 nan 0.000 0.540 192 E N 0.110 120.400 120.200 0.150 0.000 2.502 192 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 192 E C 0.986 177.636 176.600 0.084 0.000 1.062 192 E CA 0.367 56.834 56.400 0.111 0.000 0.867 192 E CB 0.147 29.908 29.700 0.101 0.000 0.888 192 E HN 0.742 nan 8.360 nan 0.000 0.510 193 E N 0.312 120.561 120.200 0.082 0.000 2.812 193 E HA 0.246 4.596 4.350 -0.000 0.000 0.211 193 E C 0.026 176.651 176.600 0.042 0.000 0.986 193 E CA -0.311 56.122 56.400 0.056 0.000 1.119 193 E CB 1.295 31.026 29.700 0.051 0.000 1.046 193 E HN 0.212 nan 8.360 nan 0.000 0.474 194 G N 1.045 109.875 108.800 0.049 0.000 2.392 194 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.677 194 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.677 194 G C -0.887 174.027 174.900 0.024 0.000 1.334 194 G CA -1.094 44.026 45.100 0.035 0.000 0.961 194 G HN 0.030 nan 8.290 nan 0.000 0.616 195 I N 0.426 120.995 120.570 -0.002 0.000 2.474 195 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 195 I C -0.126 175.986 176.117 -0.009 0.000 1.048 195 I CA -0.030 61.234 61.300 -0.060 0.000 1.383 195 I CB 1.077 39.004 38.000 -0.122 0.000 1.412 195 I HN 0.485 nan 8.210 nan 0.000 0.531 196 F N 6.138 125.946 119.950 -0.237 0.000 2.507 196 F HA 0.441 4.968 4.527 0.000 0.000 0.328 196 F C -0.816 174.870 175.800 -0.188 0.000 1.136 196 F CA -0.890 56.944 58.000 -0.276 0.000 0.930 196 F CB 0.980 39.679 39.000 -0.502 0.000 1.166 196 F HN 0.341 nan 8.300 nan 0.000 0.436 197 D N 6.659 126.658 120.400 -0.670 0.000 2.303 197 D HA 0.272 4.912 4.640 -0.000 0.000 0.236 197 D C -1.106 174.706 176.300 -0.814 0.000 1.068 197 D CA -0.159 53.486 54.000 -0.592 0.000 0.830 197 D CB 2.314 42.907 40.800 -0.345 0.000 1.109 197 D HN 0.539 nan 8.370 nan 0.000 0.496 198 L N 3.985 124.790 121.223 -0.696 0.000 2.335 198 L HA 0.281 4.621 4.340 -0.000 0.000 0.268 198 L C -1.266 175.417 176.870 -0.311 0.000 1.037 198 L CA -0.714 53.742 54.840 -0.640 0.000 0.895 198 L CB 1.003 42.681 42.059 -0.636 0.000 1.266 198 L HN 0.025 nan 8.230 nan 0.000 0.439 199 V N 5.033 124.801 119.914 -0.243 0.000 2.353 199 V HA 0.846 4.966 4.120 -0.000 0.000 0.264 199 V C 0.868 176.902 176.094 -0.100 0.000 1.049 199 V CA 0.183 62.381 62.300 -0.170 0.000 0.896 199 V CB 0.049 31.775 31.823 -0.161 0.000 1.025 199 V HN 0.872 nan 8.190 nan 0.000 0.475 200 G N 3.808 112.558 108.800 -0.083 0.000 2.766 200 G HA2 0.628 4.588 3.960 -0.000 0.000 0.288 200 G HA3 0.628 4.588 3.960 -0.000 0.000 0.288 200 G C -1.197 173.728 174.900 0.042 0.000 1.408 200 G CA -0.739 44.343 45.100 -0.031 0.000 0.852 200 G HN 0.477 nan 8.290 nan 0.000 0.487 201 N N -0.551 118.214 118.700 0.108 0.000 2.906 201 N HA 0.255 4.995 4.740 -0.000 0.000 0.327 201 N C 0.567 176.271 175.510 0.323 0.000 1.344 201 N CA -0.760 52.422 53.050 0.221 0.000 0.823 201 N CB 0.854 39.474 38.487 0.222 0.000 1.351 201 N HN 0.578 nan 8.380 nan 0.000 0.604 202 N N -1.268 117.645 118.700 0.354 0.000 2.322 202 N HA -0.030 4.710 4.740 -0.000 0.000 0.194 202 N C -0.305 175.478 175.510 0.455 0.000 1.126 202 N CA -0.049 53.272 53.050 0.451 0.000 0.845 202 N CB -0.168 38.549 38.487 0.383 0.000 0.976 202 N HN 0.563 nan 8.380 nan 0.000 0.475 203 T N -3.474 111.131 114.554 0.084 0.000 2.924 203 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 203 T C -2.392 171.591 174.700 -1.196 0.000 1.045 203 T CA -1.785 59.918 62.100 -0.661 0.000 1.015 203 T CB 2.765 71.197 68.868 -0.728 0.000 1.103 203 T HN -0.291 nan 8.240 nan 0.000 0.496 204 P HA 0.167 nan 4.420 nan 0.000 0.229 204 P C 0.591 177.419 177.300 -0.787 0.000 1.160 204 P CA 0.313 62.465 63.100 -1.581 0.000 0.777 204 P CB -0.084 30.782 31.700 -1.389 0.000 0.814 205 I N -5.104 114.993 120.570 -0.789 0.000 3.145 205 I HA 0.489 4.659 4.170 -0.000 0.000 0.313 205 I C -0.787 175.114 176.117 -0.360 0.000 1.122 205 I CA -1.826 59.195 61.300 -0.464 0.000 0.987 205 I CB 1.371 39.128 38.000 -0.405 0.000 1.236 205 I HN -0.234 nan 8.210 nan 0.000 0.453 206 F N 0.865 120.582 119.950 -0.388 0.000 2.377 206 F HA 0.430 4.957 4.527 -0.000 0.000 0.335 206 F C 0.734 176.307 175.800 -0.377 0.000 1.099 206 F CA -0.621 57.160 58.000 -0.364 0.000 1.072 206 F CB 1.373 40.260 39.000 -0.189 0.000 1.417 206 F HN 0.411 nan 8.300 nan 0.000 0.495 207 F N 1.388 120.621 119.950 -1.195 0.000 2.367 207 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 207 F C 0.407 175.928 175.800 -0.465 0.000 1.094 207 F CA 0.597 58.053 58.000 -0.905 0.000 1.409 207 F CB 0.102 38.134 39.000 -1.613 0.000 1.064 207 F HN 0.110 nan 8.300 nan 0.000 0.528 208 I N -3.887 116.640 120.570 -0.071 0.000 2.969 208 I HA 0.344 4.514 4.170 -0.000 0.000 0.307 208 I C 0.179 176.397 176.117 0.168 0.000 1.149 208 I CA -0.839 60.519 61.300 0.097 0.000 1.008 208 I CB 1.865 39.962 38.000 0.161 0.000 1.232 208 I HN -0.172 nan 8.210 nan 0.000 0.435 209 Q N 0.485 120.361 119.800 0.127 0.000 2.107 209 Q HA 0.118 4.458 4.340 -0.000 0.000 0.195 209 Q C -0.102 175.962 176.000 0.106 0.000 0.964 209 Q CA 0.673 56.535 55.803 0.100 0.000 0.833 209 Q CB 0.272 29.045 28.738 0.059 0.000 0.910 209 Q HN 0.678 nan 8.270 nan 0.000 0.465 210 D N -0.614 119.858 120.400 0.121 0.000 2.193 210 D HA 0.283 4.923 4.640 -0.000 0.000 0.244 210 D C 0.235 176.637 176.300 0.171 0.000 1.064 210 D CA -0.072 53.999 54.000 0.118 0.000 0.845 210 D CB 1.762 42.622 40.800 0.100 0.000 1.148 210 D HN 0.120 nan 8.370 nan 0.000 0.464 211 A N 3.771 126.666 122.820 0.124 0.000 1.948 211 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 211 A C 1.888 179.592 177.584 0.200 0.000 1.177 211 A CA 1.939 54.046 52.037 0.117 0.000 0.636 211 A CB -0.918 18.090 19.000 0.013 0.000 0.815 211 A HN 0.888 nan 8.150 nan 0.000 0.449 212 H N -0.061 119.072 119.070 0.104 0.000 2.431 212 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 212 H C 1.328 176.747 175.328 0.151 0.000 1.115 212 H CA 1.965 58.078 56.048 0.108 0.000 1.277 212 H CB 0.182 29.989 29.762 0.076 0.000 1.372 212 H HN 0.296 nan 8.280 nan 0.000 0.516 213 K N -0.167 120.429 120.400 0.327 0.000 2.444 213 K HA -0.052 4.267 4.320 -0.000 0.000 0.193 213 K C 1.585 178.374 176.600 0.315 0.000 1.024 213 K CA 0.076 56.555 56.287 0.320 0.000 1.077 213 K CB -0.209 32.503 32.500 0.352 0.000 0.833 213 K HN 0.358 nan 8.250 nan 0.000 0.517 214 F N 3.115 123.150 119.950 0.141 0.000 2.065 214 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 214 F C -0.851 174.986 175.800 0.062 0.000 1.112 214 F CA 1.591 59.687 58.000 0.159 0.000 1.212 214 F CB -0.517 38.559 39.000 0.126 0.000 0.975 214 F HN 0.057 nan 8.300 nan 0.000 0.476 215 P HA -0.129 nan 4.420 nan 0.000 0.218 215 P C 0.896 177.936 177.300 -0.434 0.000 1.149 215 P CA 1.688 64.562 63.100 -0.375 0.000 0.817 215 P CB -0.096 31.429 31.700 -0.292 0.000 0.785 216 D N -0.960 119.349 120.400 -0.151 0.000 2.084 216 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 216 D C 1.843 177.953 176.300 -0.317 0.000 0.985 216 D CA 1.077 55.036 54.000 -0.069 0.000 0.826 216 D CB -0.917 40.007 40.800 0.208 0.000 0.978 216 D HN 0.163 nan 8.370 nan 0.000 0.456 217 F N 2.096 121.676 119.950 -0.617 0.000 2.095 217 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 217 F C 2.290 177.731 175.800 -0.598 0.000 1.104 217 F CA 1.191 58.601 58.000 -0.984 0.000 1.232 217 F CB -0.220 38.407 39.000 -0.622 0.000 0.987 217 F HN -0.254 nan 8.300 nan 0.000 0.475 218 V N 0.364 119.932 119.914 -0.577 0.000 2.332 218 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 218 V C 2.280 178.136 176.094 -0.397 0.000 1.055 218 V CA 2.515 64.447 62.300 -0.613 0.000 1.038 218 V CB -1.098 30.323 31.823 -0.669 0.000 0.651 218 V HN 0.488 nan 8.190 nan 0.000 0.450 219 H N -0.390 118.466 119.070 -0.356 0.000 2.387 219 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 219 H C 2.308 177.507 175.328 -0.214 0.000 1.099 219 H CA 1.085 56.999 56.048 -0.223 0.000 1.315 219 H CB 0.026 29.709 29.762 -0.131 0.000 1.380 219 H HN 0.489 nan 8.280 nan 0.000 0.513 220 A N 0.267 122.961 122.820 -0.209 0.000 1.930 220 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 220 A C 2.496 179.966 177.584 -0.190 0.000 1.175 220 A CA 1.317 53.228 52.037 -0.211 0.000 0.627 220 A CB -0.676 18.106 19.000 -0.362 0.000 0.815 220 A HN 0.308 nan 8.150 nan 0.000 0.443 221 V N -0.047 119.620 119.914 -0.412 0.000 2.591 221 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 221 V C 0.967 177.011 176.094 -0.083 0.000 1.053 221 V CA 0.943 63.047 62.300 -0.327 0.000 1.068 221 V CB -0.469 30.938 31.823 -0.693 0.000 0.689 221 V HN 0.358 nan 8.190 nan 0.000 0.462 222 K N 0.866 121.188 120.400 -0.131 0.000 2.234 222 K HA 0.189 4.509 4.320 -0.000 0.000 0.251 222 K C -2.227 174.321 176.600 -0.088 0.000 1.011 222 K CA -1.447 54.780 56.287 -0.101 0.000 0.889 222 K CB -0.541 31.907 32.500 -0.086 0.000 1.011 222 K HN 0.187 nan 8.250 nan 0.000 0.505 223 P HA -0.030 nan 4.420 nan 0.000 0.266 223 P C -0.495 176.747 177.300 -0.097 0.000 1.193 223 P CA 0.430 63.399 63.100 -0.219 0.000 0.770 223 P CB 0.395 31.980 31.700 -0.191 0.000 0.836 224 E N 4.241 124.423 120.200 -0.031 0.000 2.374 224 E HA 0.052 4.402 4.350 -0.000 0.000 0.260 224 E C -1.391 175.254 176.600 0.076 0.000 1.101 224 E CA -1.414 55.059 56.400 0.120 0.000 0.907 224 E CB 0.026 29.916 29.700 0.315 0.000 1.014 224 E HN 0.397 nan 8.360 nan 0.000 0.427 225 P HA -0.153 nan 4.420 nan 0.000 0.227 225 P C 0.851 178.212 177.300 0.102 0.000 1.161 225 P CA 1.215 64.345 63.100 0.050 0.000 0.788 225 P CB 0.061 31.768 31.700 0.012 0.000 0.822 226 H N -1.186 117.910 119.070 0.043 0.000 2.343 226 H HA -0.036 4.520 4.556 -0.000 0.000 0.303 226 H C 1.320 176.740 175.328 0.154 0.000 1.068 226 H CA 1.337 57.400 56.048 0.024 0.000 1.359 226 H CB -1.237 28.466 29.762 -0.098 0.000 1.402 226 H HN 0.289 nan 8.280 nan 0.000 0.515 227 W N 0.097 121.051 121.300 -0.577 0.000 2.870 227 W HA 0.700 5.360 4.660 -0.000 0.000 0.358 227 W C 0.413 176.768 176.519 -0.273 0.000 1.043 227 W CA -1.082 56.044 57.345 -0.364 0.000 1.692 227 W CB -0.683 28.566 29.460 -0.353 0.000 1.100 227 W HN 0.428 nan 8.180 nan 0.000 0.557 228 A N 1.311 124.107 122.820 -0.040 0.000 2.667 228 A HA -0.113 4.207 4.320 -0.000 0.000 0.298 228 A C -0.470 176.900 177.584 -0.357 0.000 1.483 228 A CA 1.400 53.338 52.037 -0.166 0.000 0.738 228 A CB -2.401 16.524 19.000 -0.125 0.000 1.067 228 A HN 0.483 nan 8.150 nan 0.000 0.451 229 I N 0.397 120.660 120.570 -0.512 0.000 2.722 229 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 229 I C -2.457 173.382 176.117 -0.462 0.000 1.161 229 I CA -2.230 58.676 61.300 -0.657 0.000 1.032 229 I CB 2.981 40.160 38.000 -1.369 0.000 1.244 229 I HN 0.227 nan 8.210 nan 0.000 0.421 230 P HA 0.305 nan 4.420 nan 0.000 0.285 230 P C -1.498 175.629 177.300 -0.288 0.000 1.285 230 P CA -0.752 62.131 63.100 -0.361 0.000 0.854 230 P CB 1.248 32.796 31.700 -0.253 0.000 1.180 231 Q N 0.069 119.739 119.800 -0.216 0.000 2.267 231 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 231 Q C 0.867 176.794 176.000 -0.121 0.000 0.923 231 Q CA 0.768 56.476 55.803 -0.158 0.000 0.925 231 Q CB -0.345 28.314 28.738 -0.132 0.000 1.195 231 Q HN 0.796 nan 8.270 nan 0.000 0.417 232 G N 3.451 112.188 108.800 -0.104 0.000 2.323 232 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 232 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 232 G C -0.500 174.357 174.900 -0.072 0.000 1.040 232 G CA 0.622 45.677 45.100 -0.075 0.000 0.942 232 G HN 0.539 nan 8.290 nan 0.000 0.506 233 Q N -1.341 118.403 119.800 -0.093 0.000 2.377 233 Q HA 0.527 4.867 4.340 -0.000 0.000 0.279 233 Q C 0.483 176.432 176.000 -0.085 0.000 1.049 233 Q CA -0.333 55.433 55.803 -0.062 0.000 0.825 233 Q CB 1.809 30.533 28.738 -0.024 0.000 1.401 233 Q HN 0.224 nan 8.270 nan 0.000 0.404 234 S N -0.210 115.379 115.700 -0.185 0.000 2.556 234 S HA 0.137 4.607 4.470 -0.000 0.000 0.216 234 S C 0.851 175.407 174.600 -0.073 0.000 0.970 234 S CA 0.007 57.852 58.200 -0.593 0.000 0.912 234 S CB 0.459 62.867 63.200 -1.320 0.000 0.790 234 S HN 0.628 nan 8.310 nan 0.000 0.504 235 A N 2.621 125.582 122.820 0.236 0.000 3.074 235 A HA 0.470 4.790 4.320 -0.000 0.000 0.251 235 A C 0.166 178.020 177.584 0.449 0.000 1.695 235 A CA -0.482 51.788 52.037 0.388 0.000 1.343 235 A CB -1.117 18.024 19.000 0.235 0.000 1.078 235 A HN 0.779 nan 8.150 nan 0.000 0.644 236 H N -4.104 115.176 119.070 0.350 0.000 2.990 236 H HA 0.527 5.083 4.556 -0.000 0.000 0.336 236 H C -0.277 175.275 175.328 0.373 0.000 1.306 236 H CA -0.793 55.435 56.048 0.300 0.000 1.118 236 H CB 0.348 30.234 29.762 0.207 0.000 1.856 236 H HN 0.025 nan 8.280 nan 0.000 0.538 237 D N 0.231 120.806 120.400 0.292 0.000 2.106 237 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 237 D C 2.182 178.550 176.300 0.114 0.000 0.997 237 D CA 3.149 57.275 54.000 0.210 0.000 0.834 237 D CB -0.608 40.300 40.800 0.180 0.000 0.956 237 D HN 0.785 nan 8.370 nan 0.000 0.448 238 T N -1.217 113.382 114.554 0.075 0.000 2.720 238 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 238 T C 1.935 176.585 174.700 -0.085 0.000 1.037 238 T CA 0.996 63.114 62.100 0.031 0.000 1.144 238 T CB -0.875 68.052 68.868 0.099 0.000 0.864 238 T HN 0.145 nan 8.240 nan 0.000 0.444 239 F N 1.007 120.647 119.950 -0.515 0.000 2.065 239 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 239 F C 1.914 177.467 175.800 -0.412 0.000 1.112 239 F CA 1.057 58.690 58.000 -0.611 0.000 1.212 239 F CB -0.733 37.710 39.000 -0.929 0.000 0.975 239 F HN 0.186 nan 8.300 nan 0.000 0.476 240 W N 0.338 121.550 121.300 -0.146 0.000 2.519 240 W HA -0.054 4.606 4.660 -0.000 0.000 0.266 240 W C 2.240 178.689 176.519 -0.118 0.000 1.253 240 W CA 0.758 58.008 57.345 -0.157 0.000 1.274 240 W CB -0.451 29.024 29.460 0.025 0.000 1.114 240 W HN 0.077 nan 8.180 nan 0.000 0.596 241 D N -0.570 119.891 120.400 0.102 0.000 2.084 241 D HA -0.275 4.365 4.640 -0.000 0.000 0.196 241 D C 1.864 178.173 176.300 0.016 0.000 0.985 241 D CA 1.369 55.407 54.000 0.065 0.000 0.826 241 D CB -0.543 40.297 40.800 0.067 0.000 0.978 241 D HN 0.172 nan 8.370 nan 0.000 0.456 242 Y N 0.441 120.651 120.300 -0.149 0.000 2.165 242 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 242 Y C 2.258 178.049 175.900 -0.182 0.000 1.155 242 Y CA 1.423 59.431 58.100 -0.154 0.000 1.164 242 Y CB -0.371 37.976 38.460 -0.189 0.000 0.978 242 Y HN -0.118 nan 8.280 nan 0.000 0.513 243 V N -0.015 119.804 119.914 -0.158 0.000 2.332 243 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 243 V C 2.582 178.641 176.094 -0.058 0.000 1.055 243 V CA 2.236 64.425 62.300 -0.184 0.000 1.038 243 V CB -1.073 30.509 31.823 -0.402 0.000 0.651 243 V HN 0.670 nan 8.190 nan 0.000 0.450 244 S N -0.798 114.899 115.700 -0.005 0.000 2.474 244 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 244 S C 1.568 176.146 174.600 -0.037 0.000 0.997 244 S CA 1.212 59.425 58.200 0.021 0.000 0.949 244 S CB -0.278 62.952 63.200 0.049 0.000 0.766 244 S HN 0.542 nan 8.310 nan 0.000 0.517 245 L N -0.009 121.149 121.223 -0.108 0.000 2.766 245 L HA 0.387 4.727 4.340 -0.000 0.000 0.242 245 L C 0.371 177.119 176.870 -0.203 0.000 1.136 245 L CA -0.023 54.736 54.840 -0.135 0.000 0.933 245 L CB 0.360 42.335 42.059 -0.141 0.000 1.241 245 L HN 0.184 nan 8.230 nan 0.000 0.522 246 Q N 0.155 119.808 119.800 -0.245 0.000 3.064 246 Q HA 0.247 4.587 4.340 -0.000 0.000 0.258 246 Q C -1.893 174.050 176.000 -0.095 0.000 0.972 246 Q CA -1.573 54.090 55.803 -0.232 0.000 0.761 246 Q CB 1.394 29.857 28.738 -0.457 0.000 1.281 246 Q HN -0.024 nan 8.270 nan 0.000 0.455 247 P HA -0.283 nan 4.420 nan 0.000 0.217 247 P C 1.082 178.396 177.300 0.024 0.000 1.151 247 P CA 1.571 64.671 63.100 -0.001 0.000 0.849 247 P CB 0.211 31.910 31.700 -0.003 0.000 0.787 248 E N 0.144 120.352 120.200 0.013 0.000 2.236 248 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 248 E C 1.589 178.227 176.600 0.063 0.000 1.028 248 E CA 2.185 58.605 56.400 0.034 0.000 0.827 248 E CB -1.717 28.000 29.700 0.028 0.000 0.735 248 E HN 0.359 nan 8.360 nan 0.000 0.470 249 T N -0.517 114.082 114.554 0.076 0.000 2.995 249 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 249 T C 1.965 176.780 174.700 0.191 0.000 1.091 249 T CA 0.795 62.981 62.100 0.145 0.000 1.128 249 T CB -0.414 68.546 68.868 0.155 0.000 0.891 249 T HN 0.176 nan 8.240 nan 0.000 0.492 250 L N 0.305 121.622 121.223 0.156 0.000 2.043 250 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 250 L C 2.842 179.864 176.870 0.253 0.000 1.075 250 L CA 2.167 57.123 54.840 0.193 0.000 0.752 250 L CB -0.961 41.184 42.059 0.144 0.000 0.891 250 L HN 0.475 nan 8.230 nan 0.000 0.432 251 H N 0.037 119.165 119.070 0.096 0.000 2.290 251 H HA -0.234 4.322 4.556 -0.000 0.000 0.298 251 H C 2.203 177.629 175.328 0.164 0.000 1.087 251 H CA 1.965 58.085 56.048 0.119 0.000 1.291 251 H CB 0.154 29.950 29.762 0.057 0.000 1.369 251 H HN 0.388 nan 8.280 nan 0.000 0.492 252 N N -0.221 118.450 118.700 -0.048 0.000 2.396 252 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 252 N C 1.896 177.397 175.510 -0.015 0.000 1.028 252 N CA 0.529 53.368 53.050 -0.352 0.000 0.893 252 N CB 0.326 38.176 38.487 -1.063 0.000 0.967 252 N HN 0.116 nan 8.380 nan 0.000 0.440 253 V N 1.251 121.334 119.914 0.281 0.000 2.343 253 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 253 V C 2.408 178.723 176.094 0.368 0.000 1.051 253 V CA 1.294 63.873 62.300 0.466 0.000 1.036 253 V CB -0.402 31.675 31.823 0.424 0.000 0.654 253 V HN 0.340 nan 8.190 nan 0.000 0.451 254 M N -0.688 119.098 119.600 0.309 0.000 2.163 254 M HA -0.224 4.255 4.480 -0.000 0.000 0.258 254 M C 1.824 178.237 176.300 0.189 0.000 1.071 254 M CA 2.096 57.533 55.300 0.229 0.000 1.093 254 M CB -0.953 31.775 32.600 0.213 0.000 1.285 254 M HN 0.446 nan 8.290 nan 0.000 0.420 255 W N -0.292 121.023 121.300 0.024 0.000 2.318 255 W HA -0.177 4.483 4.660 -0.000 0.000 0.313 255 W C 2.547 179.098 176.519 0.054 0.000 1.221 255 W CA 2.184 59.526 57.345 -0.006 0.000 1.266 255 W CB -1.300 28.085 29.460 -0.125 0.000 1.150 255 W HN 0.384 nan 8.180 nan 0.000 0.496 256 A N -0.447 122.569 122.820 0.327 0.000 1.948 256 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 256 A C 1.955 179.688 177.584 0.248 0.000 1.177 256 A CA 2.168 54.379 52.037 0.291 0.000 0.636 256 A CB -0.650 18.573 19.000 0.370 0.000 0.815 256 A HN 0.180 nan 8.150 nan 0.000 0.449 257 M N 0.365 120.113 119.600 0.248 0.000 2.506 257 M HA 0.035 4.515 4.480 -0.000 0.000 0.260 257 M C 1.602 177.982 176.300 0.133 0.000 1.104 257 M CA 0.854 56.280 55.300 0.209 0.000 1.112 257 M CB -1.286 31.457 32.600 0.238 0.000 1.401 257 M HN 0.582 nan 8.290 nan 0.000 0.473 258 S N 0.928 116.692 115.700 0.106 0.000 2.647 258 S HA -0.024 4.446 4.470 -0.000 0.000 0.251 258 S C 0.782 175.427 174.600 0.075 0.000 1.320 258 S CA 0.204 58.430 58.200 0.043 0.000 0.968 258 S CB 0.648 63.828 63.200 -0.034 0.000 1.005 258 S HN 0.245 nan 8.310 nan 0.000 0.576 259 D N -0.182 120.252 120.400 0.056 0.000 2.339 259 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 259 D C 1.637 178.003 176.300 0.110 0.000 1.050 259 D CA 0.091 54.134 54.000 0.072 0.000 0.856 259 D CB -0.051 40.778 40.800 0.049 0.000 0.922 259 D HN 0.332 nan 8.370 nan 0.000 0.518 260 R N 0.214 120.806 120.500 0.153 0.000 2.280 260 R HA 0.069 4.409 4.340 -0.000 0.000 0.207 260 R C 1.841 178.277 176.300 0.226 0.000 1.043 260 R CA 0.325 56.566 56.100 0.235 0.000 1.006 260 R CB -0.825 29.713 30.300 0.395 0.000 0.885 260 R HN 0.109 nan 8.270 nan 0.000 0.467 261 G N 1.023 109.938 108.800 0.191 0.000 2.880 261 G HA2 0.068 4.028 3.960 -0.000 0.000 0.209 261 G HA3 0.068 4.028 3.960 -0.000 0.000 0.209 261 G C 0.809 175.789 174.900 0.133 0.000 1.157 261 G CA -0.017 45.189 45.100 0.176 0.000 0.779 261 G HN 0.387 nan 8.290 nan 0.000 0.539 262 I N -1.523 119.113 120.570 0.110 0.000 2.908 262 I HA 0.352 4.522 4.170 -0.000 0.000 0.319 262 I C -2.592 173.557 176.117 0.053 0.000 1.471 262 I CA -2.300 59.044 61.300 0.073 0.000 0.809 262 I CB 1.229 39.263 38.000 0.057 0.000 2.186 262 I HN -0.259 nan 8.210 nan 0.000 0.607 263 P HA 0.177 nan 4.420 nan 0.000 0.270 263 P C 0.368 177.649 177.300 -0.032 0.000 1.223 263 P CA -0.213 62.909 63.100 0.036 0.000 0.785 263 P CB 0.940 32.678 31.700 0.064 0.000 0.923 264 R N -0.035 120.435 120.500 -0.051 0.000 2.265 264 R HA 0.224 4.564 4.340 -0.000 0.000 0.194 264 R C 0.602 176.802 176.300 -0.168 0.000 0.931 264 R CA 0.017 56.063 56.100 -0.089 0.000 1.032 264 R CB -0.041 30.226 30.300 -0.054 0.000 0.980 264 R HN 0.533 nan 8.270 nan 0.000 0.497 265 S N -1.633 113.948 115.700 -0.198 0.000 2.596 265 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 265 S C -0.169 174.222 174.600 -0.348 0.000 1.155 265 S CA -1.006 56.995 58.200 -0.333 0.000 0.827 265 S CB 0.723 63.781 63.200 -0.236 0.000 1.130 265 S HN 0.051 nan 8.310 nan 0.000 0.467 266 Y N 1.050 121.127 120.300 -0.373 0.000 2.293 266 Y HA 0.173 4.723 4.550 -0.000 0.000 0.291 266 Y C 2.721 178.252 175.900 -0.615 0.000 1.137 266 Y CA 0.958 58.626 58.100 -0.720 0.000 1.202 266 Y CB -0.664 36.985 38.460 -1.351 0.000 0.990 266 Y HN 0.638 nan 8.280 nan 0.000 0.537 267 R N -0.146 120.182 120.500 -0.287 0.000 2.165 267 R HA -0.190 4.150 4.340 -0.000 0.000 0.254 267 R C 1.160 177.396 176.300 -0.106 0.000 1.153 267 R CA 2.153 58.148 56.100 -0.175 0.000 0.971 267 R CB -0.700 29.528 30.300 -0.119 0.000 0.878 267 R HN 0.440 nan 8.270 nan 0.000 0.449 268 T N -2.530 111.972 114.554 -0.087 0.000 3.243 268 T HA 0.301 4.651 4.350 -0.000 0.000 0.264 268 T C 0.352 175.069 174.700 0.028 0.000 1.000 268 T CA -0.284 61.807 62.100 -0.014 0.000 0.901 268 T CB 0.157 69.021 68.868 -0.006 0.000 1.083 268 T HN 0.020 nan 8.240 nan 0.000 0.559 269 M N 1.998 121.608 119.600 0.017 0.000 2.363 269 M HA 0.415 4.895 4.480 -0.000 0.000 0.343 269 M C -0.351 176.084 176.300 0.224 0.000 1.165 269 M CA -0.545 54.822 55.300 0.111 0.000 1.046 269 M CB 1.450 34.094 32.600 0.074 0.000 1.648 269 M HN 0.101 nan 8.290 nan 0.000 0.452 270 E N 1.776 122.125 120.200 0.248 0.000 2.342 270 E HA 0.574 4.924 4.350 -0.000 0.000 0.257 270 E C -0.312 176.367 176.600 0.131 0.000 1.150 270 E CA -0.344 56.150 56.400 0.157 0.000 0.926 270 E CB 1.267 31.066 29.700 0.165 0.000 1.074 270 E HN 0.853 nan 8.360 nan 0.000 0.449 271 G N 0.666 109.245 108.800 -0.367 0.000 2.746 271 G HA2 0.573 4.533 3.960 -0.000 0.000 0.297 271 G HA3 0.573 4.533 3.960 -0.000 0.000 0.297 271 G C -1.614 172.769 174.900 -0.862 0.000 1.426 271 G CA -0.634 44.244 45.100 -0.371 0.000 0.989 271 G HN 0.268 nan 8.290 nan 0.000 0.520 272 F N 0.707 120.578 119.950 -0.131 0.000 2.607 272 F HA 0.441 4.968 4.527 -0.000 0.000 0.322 272 F C 1.051 176.751 175.800 -0.166 0.000 1.176 272 F CA -0.658 57.194 58.000 -0.248 0.000 0.977 272 F CB 2.579 41.386 39.000 -0.322 0.000 1.242 272 F HN 0.648 nan 8.300 nan 0.000 0.465 273 G N 2.383 111.229 108.800 0.076 0.000 2.807 273 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.207 273 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.207 273 G C 1.503 176.491 174.900 0.148 0.000 1.151 273 G CA 0.625 45.846 45.100 0.203 0.000 0.800 273 G HN 0.883 nan 8.290 nan 0.000 0.523 274 I N -0.522 120.032 120.570 -0.027 0.000 3.969 274 I HA -0.390 3.780 4.170 -0.000 0.000 0.133 274 I C 1.004 176.989 176.117 -0.221 0.000 0.539 274 I CA 1.699 62.868 61.300 -0.219 0.000 1.139 274 I CB -0.854 36.912 38.000 -0.389 0.000 0.995 274 I HN 0.361 nan 8.210 nan 0.000 0.222 275 H N 1.236 120.331 119.070 0.041 0.000 2.615 275 H HA 0.221 4.777 4.556 -0.000 0.000 0.363 275 H C 0.225 175.483 175.328 -0.117 0.000 1.148 275 H CA 0.137 56.094 56.048 -0.151 0.000 1.401 275 H CB 0.395 29.869 29.762 -0.479 0.000 1.461 275 H HN 0.098 nan 8.280 nan 0.000 0.588 276 T N 4.167 118.678 114.554 -0.071 0.000 2.737 276 T HA 0.208 4.558 4.350 -0.000 0.000 0.296 276 T C 0.317 174.941 174.700 -0.127 0.000 0.922 276 T CA -0.001 62.055 62.100 -0.073 0.000 1.079 276 T CB -0.356 68.414 68.868 -0.163 0.000 0.892 276 T HN 0.238 nan 8.240 nan 0.000 0.514 277 F N 1.416 121.351 119.950 -0.026 0.000 2.544 277 F HA 0.638 5.165 4.527 -0.000 0.000 0.378 277 F C 1.197 177.047 175.800 0.084 0.000 1.112 277 F CA -1.322 56.706 58.000 0.046 0.000 1.115 277 F CB 1.181 40.230 39.000 0.082 0.000 1.436 277 F HN 0.159 nan 8.300 nan 0.000 0.496 278 R N 0.469 121.159 120.500 0.317 0.000 2.740 278 R HA 0.613 4.953 4.340 -0.000 0.000 0.282 278 R C -1.630 174.721 176.300 0.085 0.000 0.969 278 R CA -0.912 55.274 56.100 0.144 0.000 0.918 278 R CB 1.954 32.293 30.300 0.064 0.000 1.175 278 R HN 0.451 nan 8.270 nan 0.000 0.464 279 L N 3.746 124.969 121.223 0.000 0.000 2.282 279 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 279 L C -0.670 176.166 176.870 -0.057 0.000 1.033 279 L CA -0.904 53.920 54.840 -0.026 0.000 0.807 279 L CB 1.328 43.363 42.059 -0.039 0.000 1.209 279 L HN 0.338 nan 8.230 nan 0.000 0.423 280 I N 3.377 123.917 120.570 -0.051 0.000 2.382 280 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 280 I C 0.020 176.104 176.117 -0.055 0.000 1.002 280 I CA -0.956 60.310 61.300 -0.055 0.000 1.135 280 I CB 1.097 39.073 38.000 -0.041 0.000 1.288 280 I HN 0.590 nan 8.210 nan 0.000 0.448 281 N N 4.871 123.537 118.700 -0.056 0.000 2.434 281 N HA 0.330 5.070 4.740 -0.000 0.000 0.266 281 N C 0.913 176.398 175.510 -0.041 0.000 1.223 281 N CA -0.197 52.823 53.050 -0.050 0.000 0.972 281 N CB 0.710 39.167 38.487 -0.049 0.000 1.207 281 N HN 0.514 nan 8.380 nan 0.000 0.525 282 A N -0.385 122.413 122.820 -0.036 0.000 2.186 282 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 282 A C 1.468 179.036 177.584 -0.026 0.000 1.159 282 A CA 1.270 53.290 52.037 -0.028 0.000 0.680 282 A CB -0.775 18.211 19.000 -0.024 0.000 0.787 282 A HN 0.821 nan 8.150 nan 0.000 0.467 283 E N -1.707 118.476 120.200 -0.029 0.000 2.474 283 E HA 0.318 4.668 4.350 -0.000 0.000 0.195 283 E C 1.048 177.629 176.600 -0.032 0.000 1.039 283 E CA 0.608 56.992 56.400 -0.028 0.000 0.881 283 E CB 0.103 29.785 29.700 -0.028 0.000 0.970 283 E HN 0.660 nan 8.360 nan 0.000 0.486 284 G N 1.986 110.764 108.800 -0.037 0.000 2.160 284 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 284 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 284 G C 0.086 174.954 174.900 -0.054 0.000 1.022 284 G CA 0.590 45.666 45.100 -0.041 0.000 0.741 284 G HN 0.183 nan 8.290 nan 0.000 0.508 285 K N 0.521 120.885 120.400 -0.059 0.000 2.227 285 K HA 0.731 5.051 4.320 -0.000 0.000 0.280 285 K C 0.502 177.042 176.600 -0.101 0.000 1.041 285 K CA 0.255 56.496 56.287 -0.075 0.000 0.905 285 K CB 0.909 33.371 32.500 -0.065 0.000 1.068 285 K HN 0.802 nan 8.250 nan 0.000 0.470 286 A N 3.626 126.360 122.820 -0.143 0.000 2.301 286 A HA 0.531 4.851 4.320 -0.000 0.000 0.312 286 A C -0.783 176.635 177.584 -0.276 0.000 1.182 286 A CA -0.555 51.362 52.037 -0.201 0.000 0.826 286 A CB 0.756 19.610 19.000 -0.243 0.000 1.134 286 A HN 0.762 nan 8.150 nan 0.000 0.501 287 T N 2.439 116.846 114.554 -0.244 0.000 2.841 287 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 287 T C -0.620 173.965 174.700 -0.191 0.000 0.991 287 T CA -0.185 61.775 62.100 -0.233 0.000 0.966 287 T CB 0.393 69.197 68.868 -0.108 0.000 0.962 287 T HN 0.328 nan 8.240 nan 0.000 0.438 288 F N 2.368 122.301 119.950 -0.029 0.000 2.529 288 F HA 0.453 4.980 4.527 -0.000 0.000 0.365 288 F C 0.654 176.415 175.800 -0.065 0.000 1.102 288 F CA -0.454 57.524 58.000 -0.037 0.000 1.271 288 F CB 0.440 39.420 39.000 -0.033 0.000 1.120 288 F HN 0.249 nan 8.300 nan 0.000 0.579 289 V N 4.827 124.798 119.914 0.094 0.000 2.925 289 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 289 V C -1.001 174.957 176.094 -0.226 0.000 1.104 289 V CA -0.807 61.425 62.300 -0.114 0.000 0.954 289 V CB 2.266 33.923 31.823 -0.277 0.000 1.022 289 V HN 0.780 nan 8.190 nan 0.000 0.427 290 R N 4.057 124.429 120.500 -0.213 0.000 2.621 290 R HA 0.539 4.879 4.340 -0.000 0.000 0.292 290 R C -1.818 174.404 176.300 -0.130 0.000 0.969 290 R CA -0.489 55.508 56.100 -0.173 0.000 0.887 290 R CB 2.114 32.436 30.300 0.037 0.000 1.180 290 R HN 0.640 nan 8.270 nan 0.000 0.450 291 F N 2.586 122.570 119.950 0.057 0.000 2.408 291 F HA 0.376 4.903 4.527 -0.000 0.000 0.344 291 F C 0.884 176.551 175.800 -0.222 0.000 1.112 291 F CA -0.113 57.826 58.000 -0.102 0.000 1.096 291 F CB 0.905 39.765 39.000 -0.234 0.000 1.129 291 F HN 0.197 nan 8.300 nan 0.000 0.486 292 H N 1.419 120.413 119.070 -0.127 0.000 2.690 292 H HA 0.264 4.820 4.556 -0.000 0.000 0.368 292 H C -1.436 173.630 175.328 -0.436 0.000 1.150 292 H CA -0.940 54.947 56.048 -0.268 0.000 1.174 292 H CB 1.957 31.652 29.762 -0.113 0.000 1.684 292 H HN 0.659 nan 8.280 nan 0.000 0.538 293 W N 2.214 123.372 121.300 -0.236 0.000 2.587 293 W HA 0.326 4.986 4.660 -0.000 0.000 0.324 293 W C -0.208 176.279 176.519 -0.054 0.000 1.040 293 W CA -0.762 56.494 57.345 -0.148 0.000 1.222 293 W CB 1.827 31.071 29.460 -0.360 0.000 1.381 293 W HN 0.351 nan 8.180 nan 0.000 0.483 294 K N 5.313 125.916 120.400 0.337 0.000 2.450 294 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 294 K C -2.510 174.241 176.600 0.253 0.000 0.953 294 K CA -1.629 54.801 56.287 0.238 0.000 0.844 294 K CB 1.616 34.226 32.500 0.184 0.000 1.103 294 K HN 0.126 nan 8.250 nan 0.000 0.429 295 P HA 0.150 nan 4.420 nan 0.000 0.282 295 P C -0.062 177.318 177.300 0.132 0.000 1.262 295 P CA -0.436 62.764 63.100 0.167 0.000 0.773 295 P CB 0.954 32.731 31.700 0.128 0.000 0.879 296 L N 1.233 122.531 121.223 0.124 0.000 2.611 296 L HA 0.228 4.568 4.340 -0.000 0.000 0.229 296 L C 1.359 178.273 176.870 0.073 0.000 1.137 296 L CA -0.111 54.792 54.840 0.105 0.000 0.901 296 L CB -0.286 41.844 42.059 0.118 0.000 1.098 296 L HN 0.387 nan 8.230 nan 0.000 0.456 297 A N 0.000 122.855 122.820 0.058 0.000 2.254 297 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 297 A CA 0.000 52.059 52.037 0.036 0.000 0.836 297 A CB 0.000 19.009 19.000 0.014 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486