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 2zkq_1_g DATA FIRST_RESID 17 DATA SEQUENCE IKLFGKWSTD DVQINDISLQ DYIAXXXXXX XXXXXXXXXX XXXXXXKAQC DATA SEQUENCE PIVERLTNSM MMHGRNNGKK LMTVRIVKHA FEIIHLLTGE NPLQVLVNAI DATA SEQUENCE INSGPREDST RIGRAGTVRR QAVDXSPLRR VNQAIWLLCT GAREAAFRNI DATA SEQUENCE KTIAECLADE LIXAAKGSSX SYAIKKKDEL ERVAKSNR 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 17 I HA 0.000 nan 4.170 nan 0.000 0.288 17 I C 0.000 176.150 176.117 0.055 0.000 1.063 17 I CA 0.000 61.322 61.300 0.036 0.000 1.566 17 I CB 0.000 38.019 38.000 0.032 0.000 1.214 18 K N 3.824 124.255 120.400 0.052 0.000 2.138 18 K HA 0.550 4.870 4.320 0.000 0.000 0.263 18 K C -1.237 175.438 176.600 0.125 0.000 0.965 18 K CA -0.658 55.675 56.287 0.078 0.000 0.868 18 K CB 1.400 33.922 32.500 0.036 0.000 1.083 18 K HN 0.327 nan 8.250 nan 0.000 0.443 19 L N 3.798 125.161 121.223 0.232 0.000 2.265 19 L HA 0.315 4.655 4.340 0.000 0.000 0.289 19 L C 0.314 177.486 176.870 0.504 0.000 1.033 19 L CA -0.271 54.779 54.840 0.350 0.000 0.814 19 L CB -0.497 41.816 42.059 0.423 0.000 1.203 19 L HN 0.627 nan 8.230 nan 0.000 0.423 20 F N 2.666 122.661 119.950 0.075 0.000 3.006 20 F HA -0.272 4.255 4.527 0.000 0.000 0.289 20 F C 1.582 177.380 175.800 -0.004 0.000 0.772 20 F CA 1.374 59.391 58.000 0.028 0.000 1.162 20 F CB -1.656 37.360 39.000 0.027 0.000 1.382 20 F HN 0.780 nan 8.300 nan 0.000 0.406 21 G N -1.300 107.556 108.800 0.093 0.000 2.396 21 G HA2 -0.417 3.543 3.960 0.000 0.000 0.242 21 G HA3 -0.417 3.543 3.960 0.000 0.000 0.242 21 G C 1.364 176.228 174.900 -0.060 0.000 1.069 21 G CA 0.547 45.647 45.100 -0.001 0.000 0.633 21 G HN 0.352 nan 8.290 nan 0.000 0.517 22 K N -0.741 119.577 120.400 -0.135 0.000 2.021 22 K HA 0.094 4.414 4.320 0.000 0.000 0.205 22 K C 0.957 177.288 176.600 -0.449 0.000 1.047 22 K CA 1.024 56.986 56.287 -0.541 0.000 0.943 22 K CB -0.018 31.580 32.500 -1.502 0.000 0.725 22 K HN 0.521 nan 8.250 nan 0.000 0.439 23 W N 0.429 121.795 121.300 0.110 0.000 2.639 23 W HA 0.322 4.982 4.660 0.000 0.000 0.347 23 W C -0.090 176.479 176.519 0.083 0.000 1.067 23 W CA -0.800 56.600 57.345 0.091 0.000 1.218 23 W CB 1.568 31.105 29.460 0.130 0.000 1.393 23 W HN -0.163 nan 8.180 nan 0.000 0.557 24 S N 0.477 116.339 115.700 0.270 0.000 2.605 24 S HA 0.162 4.632 4.470 0.000 0.000 0.308 24 S C 0.643 175.325 174.600 0.136 0.000 1.113 24 S CA -0.287 58.011 58.200 0.163 0.000 1.049 24 S CB 1.523 64.781 63.200 0.095 0.000 1.001 24 S HN 0.487 nan 8.310 nan 0.000 0.480 25 T N 3.399 118.024 114.554 0.117 0.000 3.007 25 T HA -0.056 4.294 4.350 0.000 0.000 0.270 25 T C 0.882 175.615 174.700 0.054 0.000 1.107 25 T CA 1.799 63.949 62.100 0.082 0.000 1.118 25 T CB -0.512 68.405 68.868 0.082 0.000 0.889 25 T HN 0.695 nan 8.240 nan 0.000 0.506 26 D N 1.446 121.877 120.400 0.052 0.000 2.158 26 D HA -0.105 4.535 4.640 0.000 0.000 0.197 26 D C 1.852 178.169 176.300 0.028 0.000 0.995 26 D CA 1.166 55.188 54.000 0.036 0.000 0.846 26 D CB -0.272 40.547 40.800 0.032 0.000 0.941 26 D HN 0.490 nan 8.370 nan 0.000 0.456 27 D N 0.021 120.440 120.400 0.030 0.000 2.224 27 D HA -0.034 4.606 4.640 0.000 0.000 0.205 27 D C 0.480 176.788 176.300 0.012 0.000 0.965 27 D CA 0.190 54.202 54.000 0.021 0.000 0.852 27 D CB 0.233 41.047 40.800 0.023 0.000 0.947 27 D HN 0.065 nan 8.370 nan 0.000 0.494 28 V N 1.580 121.501 119.914 0.012 0.000 2.740 28 V HA -0.019 4.101 4.120 0.000 0.000 0.303 28 V C 0.418 176.512 176.094 -0.001 0.000 1.054 28 V CA 0.355 62.654 62.300 -0.002 0.000 1.106 28 V CB 0.919 32.737 31.823 -0.008 0.000 0.957 28 V HN 0.031 nan 8.190 nan 0.000 0.486 29 Q N 3.817 123.613 119.800 -0.007 0.000 2.353 29 Q HA 0.612 4.952 4.340 0.000 0.000 0.268 29 Q C -1.108 174.890 176.000 -0.004 0.000 1.045 29 Q CA -0.541 55.260 55.803 -0.003 0.000 0.811 29 Q CB 2.733 31.468 28.738 -0.004 0.000 1.305 29 Q HN 0.636 nan 8.270 nan 0.000 0.447 30 I N 2.814 123.386 120.570 0.003 0.000 2.371 30 I HA 0.154 4.324 4.170 0.000 0.000 0.282 30 I C 0.238 176.360 176.117 0.008 0.000 1.031 30 I CA -0.352 60.952 61.300 0.006 0.000 1.180 30 I CB 1.008 39.018 38.000 0.017 0.000 1.336 30 I HN 0.619 nan 8.210 nan 0.000 0.467 31 N N 2.535 121.237 118.700 0.004 0.000 2.188 31 N HA -0.128 4.612 4.740 0.000 0.000 0.184 31 N C 0.590 176.106 175.510 0.009 0.000 1.018 31 N CA 0.883 53.936 53.050 0.004 0.000 0.858 31 N CB 0.017 38.504 38.487 -0.000 0.000 0.989 31 N HN 0.518 nan 8.380 nan 0.000 0.426 32 D N 0.659 121.066 120.400 0.012 0.000 2.382 32 D HA -0.035 4.605 4.640 0.000 0.000 0.259 32 D C 1.155 177.472 176.300 0.030 0.000 1.224 32 D CA 0.058 54.068 54.000 0.017 0.000 0.894 32 D CB 0.473 41.283 40.800 0.017 0.000 1.127 32 D HN 0.152 nan 8.370 nan 0.000 0.487 33 I N 3.283 123.869 120.570 0.028 0.000 2.286 33 I HA -0.298 3.872 4.170 0.000 0.000 0.248 33 I C 2.096 178.250 176.117 0.061 0.000 1.115 33 I CA 1.293 62.614 61.300 0.036 0.000 1.392 33 I CB 0.088 38.104 38.000 0.027 0.000 1.065 33 I HN 0.443 nan 8.210 nan 0.000 0.418 34 S N 0.835 116.572 115.700 0.061 0.000 2.382 34 S HA -0.149 4.321 4.470 0.000 0.000 0.228 34 S C 1.912 176.604 174.600 0.153 0.000 1.027 34 S CA 1.093 59.346 58.200 0.087 0.000 0.991 34 S CB -0.794 62.429 63.200 0.038 0.000 0.823 34 S HN 0.524 nan 8.310 nan 0.000 0.469 35 L N 1.849 123.143 121.223 0.117 0.000 2.209 35 L HA -0.043 4.297 4.340 0.000 0.000 0.207 35 L C 3.078 180.058 176.870 0.184 0.000 1.094 35 L CA 1.070 56.001 54.840 0.152 0.000 0.790 35 L CB -0.751 41.353 42.059 0.074 0.000 0.932 35 L HN 0.541 nan 8.230 nan 0.000 0.447 36 Q N 0.141 120.006 119.800 0.109 0.000 2.112 36 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 36 Q C 1.242 177.258 176.000 0.027 0.000 0.987 36 Q CA 2.018 57.855 55.803 0.058 0.000 0.858 36 Q CB -0.417 28.339 28.738 0.030 0.000 0.905 36 Q HN 0.365 nan 8.270 nan 0.000 0.420 37 D N 0.268 120.662 120.400 -0.011 0.000 2.144 37 D HA -0.135 4.505 4.640 0.000 0.000 0.199 37 D C 1.675 177.777 176.300 -0.330 0.000 0.984 37 D CA 1.217 55.090 54.000 -0.212 0.000 0.834 37 D CB -0.318 40.244 40.800 -0.396 0.000 0.955 37 D HN 0.438 nan 8.370 nan 0.000 0.465 38 Y N 0.457 120.764 120.300 0.011 0.000 2.337 38 Y HA 0.109 4.659 4.550 0.000 0.000 0.293 38 Y C 1.230 177.141 175.900 0.018 0.000 1.123 38 Y CA 0.137 58.246 58.100 0.014 0.000 1.201 38 Y CB -0.023 38.445 38.460 0.013 0.000 1.011 38 Y HN -0.127 nan 8.280 nan 0.000 0.545 39 I N 1.005 121.656 120.570 0.135 0.000 2.337 39 I HA 0.268 4.438 4.170 0.000 0.000 0.291 39 I C 0.436 176.585 176.117 0.054 0.000 1.046 39 I CA -0.591 60.765 61.300 0.093 0.000 1.324 39 I CB 0.537 38.581 38.000 0.074 0.000 1.409 39 I HN 0.026 nan 8.210 nan 0.000 0.494 64 A N 1.763 124.740 122.820 0.261 0.000 2.609 64 A HA 0.854 5.174 4.320 0.000 0.000 0.291 64 A C -1.776 175.940 177.584 0.220 0.000 1.096 64 A CA -0.677 51.519 52.037 0.264 0.000 0.684 64 A CB 2.199 21.543 19.000 0.574 0.000 1.282 64 A HN 0.516 nan 8.150 nan 0.000 0.412 65 Q N 0.155 120.081 119.800 0.210 0.000 2.269 65 Q HA 0.345 4.685 4.340 0.000 0.000 0.263 65 Q C 0.191 176.306 176.000 0.192 0.000 0.983 65 Q CA -0.519 55.382 55.803 0.163 0.000 0.777 65 Q CB 1.881 30.675 28.738 0.095 0.000 1.273 65 Q HN 1.030 nan 8.270 nan 0.000 0.440 66 C N 5.506 124.914 119.300 0.181 0.000 2.440 66 C HA 0.044 4.504 4.460 0.000 0.000 0.278 66 C C -0.849 174.222 174.990 0.136 0.000 1.295 66 C CA 0.496 59.618 59.018 0.174 0.000 1.738 66 C CB -0.587 27.226 27.740 0.121 0.000 1.987 66 C HN 0.727 nan 8.230 nan 0.000 0.492 67 P HA -0.125 nan 4.420 nan 0.000 0.213 67 P C 1.720 179.080 177.300 0.100 0.000 1.170 67 P CA 2.257 65.412 63.100 0.091 0.000 0.898 67 P CB -0.372 31.374 31.700 0.076 0.000 0.787 68 I N -3.472 117.159 120.570 0.100 0.000 2.202 68 I HA -0.155 4.015 4.170 0.000 0.000 0.242 68 I C 2.000 178.191 176.117 0.124 0.000 1.091 68 I CA 1.543 62.900 61.300 0.096 0.000 1.368 68 I CB -1.483 36.561 38.000 0.074 0.000 1.058 68 I HN -0.231 nan 8.210 nan 0.000 0.410 69 V N 1.687 121.703 119.914 0.172 0.000 2.332 69 V HA -0.290 3.830 4.120 0.000 0.000 0.248 69 V C 2.781 179.011 176.094 0.227 0.000 1.055 69 V CA 2.475 64.921 62.300 0.243 0.000 1.038 69 V CB -0.877 31.172 31.823 0.377 0.000 0.651 69 V HN 0.567 nan 8.190 nan 0.000 0.450 70 E N 0.023 120.335 120.200 0.186 0.000 2.077 70 E HA -0.244 4.106 4.350 0.000 0.000 0.193 70 E C 2.467 179.139 176.600 0.121 0.000 0.989 70 E CA 1.274 57.761 56.400 0.143 0.000 0.800 70 E CB -0.063 29.698 29.700 0.101 0.000 0.746 70 E HN 0.507 nan 8.360 nan 0.000 0.452 71 R N 0.066 120.633 120.500 0.111 0.000 2.096 71 R HA -0.145 4.195 4.340 0.000 0.000 0.235 71 R C 2.570 178.930 176.300 0.100 0.000 1.127 71 R CA 1.087 57.247 56.100 0.100 0.000 0.968 71 R CB -0.391 29.965 30.300 0.095 0.000 0.861 71 R HN 0.234 nan 8.270 nan 0.000 0.440 72 L N 0.566 121.853 121.223 0.107 0.000 1.989 72 L HA -0.190 4.150 4.340 0.000 0.000 0.211 72 L C 2.250 179.176 176.870 0.093 0.000 1.071 72 L CA 2.190 57.086 54.840 0.094 0.000 0.749 72 L CB -1.133 40.998 42.059 0.120 0.000 0.890 72 L HN 0.038 nan 8.230 nan 0.000 0.431 73 T N -0.645 113.986 114.554 0.129 0.000 2.788 73 T HA -0.145 4.205 4.350 0.000 0.000 0.268 73 T C 1.786 176.540 174.700 0.090 0.000 1.044 73 T CA 1.592 63.768 62.100 0.127 0.000 1.139 73 T CB -0.286 68.687 68.868 0.175 0.000 0.867 73 T HN 0.484 nan 8.240 nan 0.000 0.454 74 N N 0.784 119.536 118.700 0.087 0.000 2.120 74 N HA -0.048 4.692 4.740 0.000 0.000 0.188 74 N C 2.163 177.717 175.510 0.074 0.000 1.024 74 N CA 1.246 54.342 53.050 0.077 0.000 0.852 74 N CB -0.816 37.720 38.487 0.082 0.000 1.003 74 N HN 0.331 nan 8.380 nan 0.000 0.424 75 S N 0.321 116.062 115.700 0.068 0.000 2.368 75 S HA -0.015 4.455 4.470 0.000 0.000 0.225 75 S C 1.871 176.469 174.600 -0.003 0.000 1.030 75 S CA 0.819 59.042 58.200 0.038 0.000 0.999 75 S CB -0.026 63.180 63.200 0.010 0.000 0.844 75 S HN 0.112 nan 8.310 nan 0.000 0.459 76 M N 0.637 120.238 119.600 0.001 0.000 2.175 76 M HA -0.020 4.460 4.480 0.000 0.000 0.264 76 M C 2.224 178.542 176.300 0.030 0.000 1.063 76 M CA 1.316 56.614 55.300 -0.004 0.000 1.119 76 M CB -1.264 31.346 32.600 0.017 0.000 1.377 76 M HN 0.494 nan 8.290 nan 0.000 0.415 77 M N -0.306 119.320 119.600 0.044 0.000 2.117 77 M HA -0.239 4.241 4.480 0.000 0.000 0.262 77 M C 2.083 178.407 176.300 0.040 0.000 1.065 77 M CA 1.618 56.944 55.300 0.043 0.000 1.114 77 M CB -0.050 32.577 32.600 0.046 0.000 1.361 77 M HN 0.180 nan 8.290 nan 0.000 0.408 78 M N -1.310 118.321 119.600 0.053 0.000 2.132 78 M HA -0.200 4.280 4.480 0.000 0.000 0.263 78 M C 1.972 178.273 176.300 0.002 0.000 1.065 78 M CA 1.472 56.797 55.300 0.042 0.000 1.122 78 M CB -0.721 31.928 32.600 0.081 0.000 1.365 78 M HN 0.304 nan 8.290 nan 0.000 0.411 79 H N -0.192 118.799 119.070 -0.132 0.000 2.299 79 H HA 0.107 4.663 4.556 0.000 0.000 0.302 79 H C 0.755 176.020 175.328 -0.104 0.000 1.078 79 H CA 1.521 57.466 56.048 -0.170 0.000 1.323 79 H CB -0.180 29.428 29.762 -0.257 0.000 1.381 79 H HN 0.409 nan 8.280 nan 0.000 0.498 80 G N -0.652 108.179 108.800 0.050 0.000 1.853 80 G HA2 0.043 4.003 3.960 0.000 0.000 0.225 80 G HA3 0.043 4.003 3.960 0.000 0.000 0.225 80 G C -1.221 173.700 174.900 0.035 0.000 1.960 80 G CA -0.964 44.151 45.100 0.025 0.000 0.909 80 G HN 0.199 nan 8.290 nan 0.000 0.599 81 R N 3.029 123.547 120.500 0.030 0.000 2.343 81 R HA 0.055 4.395 4.340 0.000 0.000 0.326 81 R C 0.375 176.694 176.300 0.031 0.000 1.055 81 R CA -0.646 55.472 56.100 0.030 0.000 0.961 81 R CB 0.309 30.627 30.300 0.030 0.000 0.978 81 R HN 0.577 nan 8.270 nan 0.000 0.443 82 N N 5.228 123.950 118.700 0.037 0.000 2.291 82 N HA -0.199 4.541 4.740 0.000 0.000 0.281 82 N C -0.839 174.690 175.510 0.031 0.000 1.388 82 N CA 0.739 53.817 53.050 0.047 0.000 0.920 82 N CB -0.065 38.449 38.487 0.044 0.000 1.276 82 N HN 0.536 nan 8.380 nan 0.000 0.493 83 N N 1.780 120.501 118.700 0.035 0.000 2.708 83 N HA -0.152 4.588 4.740 0.000 0.000 0.255 83 N C -0.415 175.104 175.510 0.016 0.000 1.046 83 N CA 1.411 54.476 53.050 0.024 0.000 0.715 83 N CB -1.424 37.074 38.487 0.017 0.000 0.895 83 N HN 0.834 nan 8.380 nan 0.000 0.545 84 G N -0.997 107.814 108.800 0.017 0.000 2.093 84 G HA2 0.220 4.180 3.960 0.000 0.000 0.298 84 G HA3 0.220 4.180 3.960 0.000 0.000 0.298 84 G C 0.346 175.257 174.900 0.018 0.000 1.713 84 G CA -0.563 44.546 45.100 0.015 0.000 0.907 84 G HN 0.113 nan 8.290 nan 0.000 0.702 85 K N 0.578 120.988 120.400 0.016 0.000 1.993 85 K HA 0.053 4.373 4.320 0.000 0.000 0.220 85 K C 2.298 178.912 176.600 0.023 0.000 1.028 85 K CA 1.373 57.671 56.287 0.018 0.000 0.994 85 K CB -0.044 32.465 32.500 0.015 0.000 0.788 85 K HN 0.337 nan 8.250 nan 0.000 0.445 86 K N 1.245 121.656 120.400 0.020 0.000 2.005 86 K HA 0.034 4.354 4.320 0.000 0.000 0.206 86 K C 2.017 178.631 176.600 0.024 0.000 1.044 86 K CA 1.112 57.412 56.287 0.021 0.000 0.942 86 K CB -0.367 32.141 32.500 0.013 0.000 0.727 86 K HN 0.117 nan 8.250 nan 0.000 0.439 87 L N 0.231 121.464 121.223 0.017 0.000 2.141 87 L HA -0.137 4.203 4.340 0.000 0.000 0.209 87 L C 2.251 179.140 176.870 0.033 0.000 1.094 87 L CA 0.847 55.698 54.840 0.018 0.000 0.763 87 L CB -0.372 41.693 42.059 0.010 0.000 0.908 87 L HN 0.219 nan 8.230 nan 0.000 0.437 88 M N -0.887 118.731 119.600 0.030 0.000 2.117 88 M HA -0.189 4.291 4.480 0.000 0.000 0.262 88 M C 2.389 178.720 176.300 0.051 0.000 1.065 88 M CA 1.954 57.275 55.300 0.034 0.000 1.114 88 M CB -1.010 31.605 32.600 0.025 0.000 1.361 88 M HN 0.077 nan 8.290 nan 0.000 0.408 89 T N -0.416 114.170 114.554 0.054 0.000 2.788 89 T HA -0.115 4.235 4.350 0.000 0.000 0.268 89 T C 1.897 176.665 174.700 0.113 0.000 1.044 89 T CA 1.464 63.606 62.100 0.071 0.000 1.139 89 T CB -0.283 68.624 68.868 0.066 0.000 0.867 89 T HN 0.204 nan 8.240 nan 0.000 0.454 90 V N 1.602 121.592 119.914 0.126 0.000 2.343 90 V HA -0.096 4.024 4.120 0.000 0.000 0.247 90 V C 2.733 179.000 176.094 0.287 0.000 1.051 90 V CA 1.725 64.163 62.300 0.231 0.000 1.036 90 V CB -0.459 31.414 31.823 0.082 0.000 0.654 90 V HN 0.413 nan 8.190 nan 0.000 0.451 91 R N 0.251 120.846 120.500 0.159 0.000 2.075 91 R HA -0.095 4.245 4.340 0.000 0.000 0.232 91 R C 2.281 178.654 176.300 0.120 0.000 1.126 91 R CA 2.042 58.226 56.100 0.140 0.000 0.963 91 R CB -0.869 29.482 30.300 0.084 0.000 0.858 91 R HN 0.810 nan 8.270 nan 0.000 0.435 92 I N -1.693 118.931 120.570 0.090 0.000 2.226 92 I HA -0.178 3.992 4.170 0.000 0.000 0.245 92 I C 2.105 178.266 176.117 0.074 0.000 1.100 92 I CA 1.311 62.658 61.300 0.078 0.000 1.374 92 I CB -0.688 37.344 38.000 0.054 0.000 1.057 92 I HN -0.235 nan 8.210 nan 0.000 0.413 93 V N 1.533 121.462 119.914 0.025 0.000 2.343 93 V HA -0.279 3.841 4.120 0.000 0.000 0.247 93 V C 2.809 178.719 176.094 -0.306 0.000 1.051 93 V CA 2.467 64.719 62.300 -0.081 0.000 1.036 93 V CB -0.934 30.793 31.823 -0.159 0.000 0.654 93 V HN 0.490 nan 8.190 nan 0.000 0.451 94 K N -0.372 119.789 120.400 -0.399 0.000 2.026 94 K HA -0.271 4.048 4.320 0.000 0.000 0.208 94 K C 2.256 178.843 176.600 -0.022 0.000 1.048 94 K CA 2.088 58.106 56.287 -0.448 0.000 0.929 94 K CB -0.286 32.229 32.500 0.026 0.000 0.713 94 K HN 0.622 nan 8.250 nan 0.000 0.439 95 H N -0.279 118.805 119.070 0.022 0.000 2.389 95 H HA 0.011 4.567 4.556 0.000 0.000 0.299 95 H C 1.641 177.024 175.328 0.091 0.000 1.081 95 H CA 1.729 57.825 56.048 0.081 0.000 1.345 95 H CB -0.046 29.752 29.762 0.060 0.000 1.393 95 H HN 0.358 nan 8.280 nan 0.000 0.520 96 A N 0.027 122.951 122.820 0.173 0.000 1.908 96 A HA -0.151 4.169 4.320 0.000 0.000 0.218 96 A C 2.030 179.657 177.584 0.072 0.000 1.181 96 A CA 1.482 53.593 52.037 0.122 0.000 0.627 96 A CB -1.009 18.064 19.000 0.122 0.000 0.818 96 A HN 0.444 nan 8.150 nan 0.000 0.445 97 F N 0.381 120.186 119.950 -0.241 0.000 2.126 97 F HA -0.141 4.386 4.527 0.000 0.000 0.299 97 F C 2.443 178.077 175.800 -0.277 0.000 1.096 97 F CA 1.601 59.347 58.000 -0.423 0.000 1.255 97 F CB -0.753 37.777 39.000 -0.783 0.000 0.997 97 F HN 0.360 nan 8.300 nan 0.000 0.479 98 E N 0.003 120.263 120.200 0.100 0.000 2.110 98 E HA -0.189 4.161 4.350 0.000 0.000 0.193 98 E C 2.353 178.962 176.600 0.015 0.000 0.988 98 E CA 1.329 57.808 56.400 0.131 0.000 0.804 98 E CB -0.278 29.434 29.700 0.020 0.000 0.745 98 E HN 0.388 nan 8.360 nan 0.000 0.458 99 I N 0.643 121.154 120.570 -0.099 0.000 2.179 99 I HA -0.263 3.907 4.170 0.000 0.000 0.242 99 I C 2.072 178.166 176.117 -0.039 0.000 1.088 99 I CA 0.944 62.199 61.300 -0.075 0.000 1.357 99 I CB -0.202 37.769 38.000 -0.048 0.000 1.051 99 I HN 0.073 nan 8.210 nan 0.000 0.409 100 I N 0.074 120.610 120.570 -0.056 0.000 2.454 100 I HA -0.298 3.872 4.170 0.000 0.000 0.254 100 I C 2.510 178.617 176.117 -0.017 0.000 1.156 100 I CA 1.474 62.732 61.300 -0.069 0.000 1.433 100 I CB -0.970 36.951 38.000 -0.131 0.000 1.082 100 I HN 0.284 nan 8.210 nan 0.000 0.432 101 H N 1.008 120.010 119.070 -0.114 0.000 2.321 101 H HA -0.148 4.408 4.556 0.000 0.000 0.300 101 H C 2.259 177.570 175.328 -0.028 0.000 1.087 101 H CA 1.535 57.544 56.048 -0.065 0.000 1.319 101 H CB 0.076 29.855 29.762 0.028 0.000 1.379 101 H HN 0.250 nan 8.280 nan 0.000 0.501 102 L N 0.520 121.671 121.223 -0.120 0.000 2.017 102 L HA -0.192 4.149 4.340 0.000 0.000 0.208 102 L C 2.899 179.689 176.870 -0.133 0.000 1.073 102 L CA 0.929 55.622 54.840 -0.245 0.000 0.745 102 L CB -0.405 41.569 42.059 -0.142 0.000 0.894 102 L HN 0.374 nan 8.230 nan 0.000 0.432 103 L N -0.266 120.917 121.223 -0.067 0.000 2.005 103 L HA -0.204 4.136 4.340 0.000 0.000 0.207 103 L C 2.827 179.675 176.870 -0.037 0.000 1.072 103 L CA 2.155 56.967 54.840 -0.047 0.000 0.744 103 L CB -0.312 41.726 42.059 -0.034 0.000 0.895 103 L HN 0.466 nan 8.230 nan 0.000 0.433 104 T N -3.630 110.911 114.554 -0.023 0.000 2.851 104 T HA 0.060 4.410 4.350 0.000 0.000 0.262 104 T C 1.492 176.201 174.700 0.015 0.000 1.043 104 T CA 0.783 62.877 62.100 -0.010 0.000 1.140 104 T CB -0.283 68.573 68.868 -0.020 0.000 0.872 104 T HN 0.620 nan 8.240 nan 0.000 0.446 105 G N 1.091 109.929 108.800 0.063 0.000 2.143 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.249 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.249 105 G C -0.194 174.807 174.900 0.169 0.000 0.981 105 G CA 0.291 45.460 45.100 0.115 0.000 0.665 105 G HN 0.701 nan 8.290 nan 0.000 0.528 106 E N -0.474 119.800 120.200 0.122 0.000 2.334 106 E HA 0.344 4.694 4.350 0.000 0.000 0.256 106 E C -0.018 176.555 176.600 -0.046 0.000 0.958 106 E CA -1.044 55.372 56.400 0.027 0.000 0.821 106 E CB 0.794 30.479 29.700 -0.025 0.000 1.269 106 E HN 0.147 nan 8.360 nan 0.000 0.413 107 N N 2.031 120.667 118.700 -0.107 0.000 2.483 107 N HA 0.007 4.747 4.740 0.000 0.000 0.264 107 N C -1.707 173.609 175.510 -0.324 0.000 1.197 107 N CA -1.247 51.688 53.050 -0.191 0.000 0.927 107 N CB 0.936 39.353 38.487 -0.115 0.000 1.065 107 N HN 0.212 nan 8.380 nan 0.000 0.461 108 P HA -0.216 nan 4.420 nan 0.000 0.215 108 P C 1.634 178.504 177.300 -0.717 0.000 1.163 108 P CA 0.970 63.586 63.100 -0.806 0.000 0.894 108 P CB 0.137 30.950 31.700 -1.479 0.000 0.791 109 L N -0.001 120.867 121.223 -0.593 0.000 2.046 109 L HA -0.166 4.174 4.340 0.000 0.000 0.208 109 L C 2.665 179.386 176.870 -0.247 0.000 1.077 109 L CA 2.053 56.671 54.840 -0.371 0.000 0.747 109 L CB -1.863 40.099 42.059 -0.160 0.000 0.896 109 L HN -0.108 nan 8.230 nan 0.000 0.432 110 Q N -0.773 118.903 119.800 -0.206 0.000 2.084 110 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 110 Q C 2.270 178.183 176.000 -0.145 0.000 0.978 110 Q CA 2.400 58.123 55.803 -0.135 0.000 0.844 110 Q CB -0.790 27.888 28.738 -0.100 0.000 0.898 110 Q HN 0.420 nan 8.270 nan 0.000 0.426 111 V N 0.197 119.995 119.914 -0.193 0.000 2.515 111 V HA -0.144 3.976 4.120 0.000 0.000 0.250 111 V C 2.074 178.065 176.094 -0.171 0.000 1.058 111 V CA 1.564 63.763 62.300 -0.167 0.000 1.064 111 V CB -0.466 31.258 31.823 -0.165 0.000 0.675 111 V HN 0.577 nan 8.190 nan 0.000 0.461 112 L N 0.213 121.296 121.223 -0.233 0.000 2.012 112 L HA -0.086 4.254 4.340 0.000 0.000 0.210 112 L C 2.385 179.190 176.870 -0.108 0.000 1.073 112 L CA 2.609 57.339 54.840 -0.184 0.000 0.748 112 L CB -0.913 41.023 42.059 -0.205 0.000 0.891 112 L HN 0.172 nan 8.230 nan 0.000 0.431 113 V N 0.735 120.590 119.914 -0.098 0.000 2.407 113 V HA -0.281 3.839 4.120 0.000 0.000 0.248 113 V C 2.605 178.672 176.094 -0.046 0.000 1.055 113 V CA 1.932 64.199 62.300 -0.055 0.000 1.049 113 V CB -1.170 30.627 31.823 -0.045 0.000 0.662 113 V HN 0.641 nan 8.190 nan 0.000 0.455 114 N N 0.743 119.407 118.700 -0.059 0.000 2.120 114 N HA -0.137 4.603 4.740 0.000 0.000 0.188 114 N C 1.824 177.310 175.510 -0.041 0.000 1.024 114 N CA 1.866 54.889 53.050 -0.046 0.000 0.852 114 N CB -0.242 38.215 38.487 -0.050 0.000 1.003 114 N HN 0.429 nan 8.380 nan 0.000 0.424 115 A N 1.326 124.115 122.820 -0.052 0.000 1.902 115 A HA -0.093 4.227 4.320 0.000 0.000 0.217 115 A C 2.447 180.015 177.584 -0.026 0.000 1.181 115 A CA 1.215 53.227 52.037 -0.041 0.000 0.623 115 A CB -0.789 18.180 19.000 -0.052 0.000 0.818 115 A HN 0.479 nan 8.150 nan 0.000 0.443 116 I N 0.551 121.107 120.570 -0.024 0.000 2.252 116 I HA -0.230 3.940 4.170 0.000 0.000 0.245 116 I C 2.369 178.482 176.117 -0.007 0.000 1.102 116 I CA 1.947 63.243 61.300 -0.008 0.000 1.385 116 I CB -0.171 37.828 38.000 -0.001 0.000 1.064 116 I HN 0.558 nan 8.210 nan 0.000 0.414 117 I N 0.363 120.926 120.570 -0.011 0.000 2.226 117 I HA -0.276 3.894 4.170 0.000 0.000 0.245 117 I C 2.042 178.151 176.117 -0.013 0.000 1.100 117 I CA 2.254 63.548 61.300 -0.009 0.000 1.374 117 I CB -1.131 36.864 38.000 -0.009 0.000 1.057 117 I HN 0.365 nan 8.210 nan 0.000 0.413 118 N N 0.705 119.395 118.700 -0.017 0.000 2.354 118 N HA -0.171 4.569 4.740 0.000 0.000 0.179 118 N C 1.824 177.322 175.510 -0.020 0.000 1.021 118 N CA 1.124 54.163 53.050 -0.019 0.000 0.887 118 N CB -0.295 38.179 38.487 -0.021 0.000 0.974 118 N HN 0.329 nan 8.380 nan 0.000 0.437 119 S N -0.992 114.699 115.700 -0.015 0.000 2.527 119 S HA 0.216 4.686 4.470 0.000 0.000 0.222 119 S C 0.804 175.398 174.600 -0.010 0.000 0.985 119 S CA -0.060 58.133 58.200 -0.012 0.000 0.921 119 S CB -0.727 62.476 63.200 0.004 0.000 0.772 119 S HN 0.525 nan 8.310 nan 0.000 0.529 120 G N 3.050 111.843 108.800 -0.011 0.000 2.320 120 G HA2 0.506 4.466 3.960 0.000 0.000 0.300 120 G HA3 0.506 4.466 3.960 0.000 0.000 0.300 120 G C -2.989 171.896 174.900 -0.025 0.000 1.126 120 G CA -1.339 43.752 45.100 -0.015 0.000 0.896 120 G HN 0.256 nan 8.290 nan 0.000 0.436 121 P HA 0.223 nan 4.420 nan 0.000 0.276 121 P C 0.310 177.588 177.300 -0.037 0.000 1.230 121 P CA -0.532 62.547 63.100 -0.035 0.000 0.776 121 P CB 1.854 33.531 31.700 -0.039 0.000 0.888 122 R N 0.870 121.350 120.500 -0.033 0.000 2.280 122 R HA 0.064 4.404 4.340 0.000 0.000 0.207 122 R C 0.603 176.882 176.300 -0.036 0.000 1.043 122 R CA 1.029 57.109 56.100 -0.033 0.000 1.006 122 R CB -0.002 30.283 30.300 -0.025 0.000 0.885 122 R HN 0.629 nan 8.270 nan 0.000 0.467 123 E N -1.770 118.408 120.200 -0.037 0.000 2.422 123 E HA 0.175 4.525 4.350 0.000 0.000 0.280 123 E C -1.509 175.068 176.600 -0.038 0.000 1.091 123 E CA -0.711 55.667 56.400 -0.037 0.000 0.849 123 E CB 1.590 31.272 29.700 -0.030 0.000 1.353 123 E HN -0.168 nan 8.360 nan 0.000 0.449 124 D N -0.271 120.107 120.400 -0.037 0.000 2.714 124 D HA 0.618 5.258 4.640 0.000 0.000 0.278 124 D C -1.406 174.874 176.300 -0.032 0.000 1.102 124 D CA -0.291 53.687 54.000 -0.038 0.000 1.108 124 D CB 2.094 42.868 40.800 -0.044 0.000 1.444 124 D HN 0.407 nan 8.370 nan 0.000 0.568 125 S N -1.225 114.456 115.700 -0.031 0.000 2.588 125 S HA 0.761 5.231 4.470 0.000 0.000 0.275 125 S C -1.162 173.422 174.600 -0.026 0.000 1.130 125 S CA -0.660 57.525 58.200 -0.026 0.000 0.855 125 S CB 1.720 64.906 63.200 -0.023 0.000 1.116 125 S HN 0.276 nan 8.310 nan 0.000 0.472 126 T N 2.079 116.620 114.554 -0.022 0.000 2.861 126 T HA 0.624 4.974 4.350 0.000 0.000 0.287 126 T C -0.515 174.174 174.700 -0.018 0.000 1.003 126 T CA -0.886 61.202 62.100 -0.021 0.000 0.977 126 T CB 1.111 69.968 68.868 -0.019 0.000 0.996 126 T HN 0.817 nan 8.240 nan 0.000 0.448 127 R N 2.696 123.186 120.500 -0.017 0.000 2.407 127 R HA 0.730 5.070 4.340 0.000 0.000 0.303 127 R C -0.586 175.707 176.300 -0.012 0.000 0.981 127 R CA -0.942 55.150 56.100 -0.014 0.000 0.905 127 R CB 0.907 31.198 30.300 -0.014 0.000 1.099 127 R HN 0.546 nan 8.270 nan 0.000 0.459 128 I N -0.582 119.982 120.570 -0.011 0.000 2.447 128 I HA 0.490 4.660 4.170 0.000 0.000 0.287 128 I C -0.510 175.602 176.117 -0.008 0.000 1.023 128 I CA -0.840 60.455 61.300 -0.009 0.000 1.083 128 I CB 1.308 39.302 38.000 -0.009 0.000 1.245 128 I HN 0.802 nan 8.210 nan 0.000 0.434 129 G N 6.749 115.544 108.800 -0.008 0.000 2.428 129 G HA2 0.483 4.443 3.960 0.000 0.000 0.320 129 G HA3 0.483 4.443 3.960 0.000 0.000 0.320 129 G C -0.234 174.662 174.900 -0.006 0.000 1.098 129 G CA -0.640 44.456 45.100 -0.007 0.000 0.984 129 G HN 0.574 nan 8.290 nan 0.000 0.444 130 R N 1.781 122.277 120.500 -0.005 0.000 2.460 130 R HA 0.724 5.064 4.340 0.000 0.000 0.303 130 R C 0.558 176.856 176.300 -0.004 0.000 0.968 130 R CA 0.513 56.611 56.100 -0.005 0.000 0.889 130 R CB 1.648 31.945 30.300 -0.005 0.000 1.123 130 R HN 1.062 nan 8.270 nan 0.000 0.455 131 A N 1.607 124.425 122.820 -0.004 0.000 5.939 131 A HA -0.230 4.090 4.320 0.000 0.000 0.250 131 A C 1.233 178.815 177.584 -0.004 0.000 2.234 131 A CA 0.576 52.611 52.037 -0.003 0.000 0.707 131 A CB -1.837 17.161 19.000 -0.003 0.000 1.007 131 A HN 0.818 nan 8.150 nan 0.000 0.351 132 G N -1.132 107.666 108.800 -0.003 0.000 2.408 132 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 132 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 132 G C 0.960 175.858 174.900 -0.004 0.000 1.150 132 G CA 2.575 47.673 45.100 -0.003 0.000 0.776 132 G HN 2.313 nan 8.290 nan 0.000 0.542 133 T N -2.630 111.922 114.554 -0.004 0.000 2.942 133 T HA 0.655 5.005 4.350 0.000 0.000 0.289 133 T C -0.657 174.039 174.700 -0.005 0.000 1.044 133 T CA -0.856 61.241 62.100 -0.004 0.000 1.023 133 T CB 2.445 71.311 68.868 -0.004 0.000 1.123 133 T HN -0.041 nan 8.240 nan 0.000 0.512 134 V N 1.335 121.245 119.914 -0.006 0.000 2.612 134 V HA 0.582 4.702 4.120 0.000 0.000 0.301 134 V C 0.325 176.415 176.094 -0.007 0.000 1.046 134 V CA -0.979 61.317 62.300 -0.007 0.000 0.946 134 V CB 1.455 33.274 31.823 -0.007 0.000 1.003 134 V HN 0.835 nan 8.190 nan 0.000 0.459 135 R N 1.774 122.269 120.500 -0.008 0.000 2.787 135 R HA 0.745 5.085 4.340 0.000 0.000 0.271 135 R C -0.833 175.461 176.300 -0.010 0.000 0.993 135 R CA -1.014 55.081 56.100 -0.008 0.000 0.993 135 R CB 1.863 32.159 30.300 -0.008 0.000 1.155 135 R HN 0.520 nan 8.270 nan 0.000 0.486 136 R N 1.340 121.834 120.500 -0.010 0.000 2.589 136 R HA 0.207 4.547 4.340 0.000 0.000 0.293 136 R C -1.411 174.881 176.300 -0.012 0.000 0.963 136 R CA -0.512 55.581 56.100 -0.012 0.000 0.905 136 R CB 1.371 31.663 30.300 -0.013 0.000 1.144 136 R HN 0.697 nan 8.270 nan 0.000 0.459 137 Q N 2.704 122.496 119.800 -0.014 0.000 2.323 137 Q HA 0.684 5.024 4.340 0.000 0.000 0.271 137 Q C -1.276 174.715 176.000 -0.016 0.000 1.048 137 Q CA -1.164 54.631 55.803 -0.014 0.000 0.792 137 Q CB 2.112 30.842 28.738 -0.013 0.000 1.280 137 Q HN 0.629 nan 8.270 nan 0.000 0.441 138 A N 2.607 125.417 122.820 -0.016 0.000 2.425 138 A HA 0.573 4.893 4.320 0.000 0.000 0.249 138 A C -0.307 177.266 177.584 -0.019 0.000 1.084 138 A CA -0.204 51.822 52.037 -0.018 0.000 0.781 138 A CB 0.602 19.592 19.000 -0.017 0.000 1.019 138 A HN 0.567 nan 8.150 nan 0.000 0.490 139 V N 2.103 122.004 119.914 -0.022 0.000 3.078 139 V HA 0.306 4.426 4.120 0.000 0.000 0.311 139 V C 0.102 176.180 176.094 -0.028 0.000 1.138 139 V CA -0.894 61.392 62.300 -0.023 0.000 1.007 139 V CB 1.952 33.760 31.823 -0.025 0.000 1.045 139 V HN 1.072 nan 8.190 nan 0.000 0.432 143 P HA 0.073 nan 4.420 nan 0.000 0.217 143 P C 1.499 178.577 177.300 -0.370 0.000 1.150 143 P CA 0.882 63.652 63.100 -0.550 0.000 0.832 143 P CB 0.035 30.916 31.700 -1.364 0.000 0.787 144 L N -1.247 119.805 121.223 -0.284 0.000 2.093 144 L HA -0.122 4.218 4.340 0.000 0.000 0.208 144 L C 2.667 179.504 176.870 -0.055 0.000 1.085 144 L CA 1.249 56.035 54.840 -0.089 0.000 0.755 144 L CB -0.552 41.501 42.059 -0.010 0.000 0.904 144 L HN -0.098 nan 8.230 nan 0.000 0.435 145 R N -0.013 120.442 120.500 -0.075 0.000 2.092 145 R HA -0.141 4.199 4.340 0.000 0.000 0.231 145 R C 2.272 178.544 176.300 -0.047 0.000 1.119 145 R CA 1.074 57.143 56.100 -0.052 0.000 0.970 145 R CB -0.498 29.764 30.300 -0.063 0.000 0.864 145 R HN 0.353 nan 8.270 nan 0.000 0.440 146 R N 0.641 121.099 120.500 -0.070 0.000 2.081 146 R HA -0.095 4.245 4.340 0.000 0.000 0.235 146 R C 2.144 178.432 176.300 -0.020 0.000 1.131 146 R CA 1.370 57.439 56.100 -0.053 0.000 0.960 146 R CB -0.114 30.141 30.300 -0.074 0.000 0.856 146 R HN -0.011 nan 8.270 nan 0.000 0.436 147 V N 1.862 121.767 119.914 -0.016 0.000 2.295 147 V HA -0.278 3.842 4.120 0.000 0.000 0.246 147 V C 2.358 178.480 176.094 0.046 0.000 1.049 147 V CA 2.150 64.461 62.300 0.018 0.000 1.024 147 V CB -0.844 30.994 31.823 0.024 0.000 0.648 147 V HN 0.542 nan 8.190 nan 0.000 0.447 148 N N -0.139 118.589 118.700 0.046 0.000 2.120 148 N HA -0.247 4.493 4.740 0.000 0.000 0.188 148 N C 2.050 177.632 175.510 0.120 0.000 1.024 148 N CA 1.910 55.011 53.050 0.085 0.000 0.852 148 N CB 0.031 38.556 38.487 0.062 0.000 1.003 148 N HN 0.636 nan 8.380 nan 0.000 0.424 149 Q N 0.181 120.019 119.800 0.063 0.000 2.079 149 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 149 Q C 1.995 178.079 176.000 0.139 0.000 0.974 149 Q CA 1.595 57.441 55.803 0.072 0.000 0.840 149 Q CB -0.111 28.626 28.738 -0.002 0.000 0.898 149 Q HN 0.446 nan 8.270 nan 0.000 0.430 150 A N 1.153 124.026 122.820 0.088 0.000 1.902 150 A HA -0.172 4.148 4.320 0.000 0.000 0.217 150 A C 2.010 179.657 177.584 0.106 0.000 1.181 150 A CA 1.550 53.636 52.037 0.080 0.000 0.623 150 A CB -0.917 18.107 19.000 0.039 0.000 0.818 150 A HN 0.635 nan 8.150 nan 0.000 0.443 151 I N -4.376 116.260 120.570 0.110 0.000 2.315 151 I HA -0.172 3.998 4.170 0.000 0.000 0.248 151 I C 2.420 178.605 176.117 0.113 0.000 1.117 151 I CA 1.571 62.927 61.300 0.093 0.000 1.404 151 I CB -0.574 37.480 38.000 0.090 0.000 1.071 151 I HN 0.485 nan 8.210 nan 0.000 0.419 152 W N 1.879 123.182 121.300 0.004 0.000 2.355 152 W HA -0.148 4.512 4.660 0.000 0.000 0.309 152 W C 2.139 178.633 176.519 -0.041 0.000 1.206 152 W CA 1.401 58.745 57.345 -0.001 0.000 1.284 152 W CB -0.107 29.389 29.460 0.061 0.000 1.145 152 W HN 0.046 nan 8.180 nan 0.000 0.502 153 L N 0.220 121.707 121.223 0.440 0.000 2.093 153 L HA -0.190 4.150 4.340 0.000 0.000 0.208 153 L C 2.384 179.350 176.870 0.161 0.000 1.085 153 L CA 1.529 56.612 54.840 0.404 0.000 0.755 153 L CB -1.358 40.921 42.059 0.367 0.000 0.904 153 L HN 0.061 nan 8.230 nan 0.000 0.435 154 L N -0.880 120.380 121.223 0.061 0.000 2.056 154 L HA -0.247 4.093 4.340 0.000 0.000 0.207 154 L C 2.816 179.614 176.870 -0.120 0.000 1.078 154 L CA 1.424 56.264 54.840 -0.001 0.000 0.749 154 L CB -0.755 41.301 42.059 -0.004 0.000 0.901 154 L HN 0.575 nan 8.230 nan 0.000 0.433 155 C N -2.578 116.572 119.300 -0.250 0.000 2.440 155 C HA -0.135 4.325 4.460 0.000 0.000 0.278 155 C C 2.869 177.472 174.990 -0.645 0.000 1.295 155 C CA 0.923 59.701 59.018 -0.399 0.000 1.738 155 C CB -1.066 26.392 27.740 -0.471 0.000 1.987 155 C HN 0.511 nan 8.230 nan 0.000 0.492 156 T N 0.508 114.498 114.554 -0.939 0.000 2.777 156 T HA 0.056 4.406 4.350 0.000 0.000 0.266 156 T C 1.956 176.396 174.700 -0.433 0.000 1.040 156 T CA 2.384 63.936 62.100 -0.914 0.000 1.141 156 T CB -0.894 67.520 68.868 -0.756 0.000 0.868 156 T HN 0.730 nan 8.240 nan 0.000 0.444 157 G N 0.404 109.026 108.800 -0.297 0.000 2.418 157 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 157 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 157 G C 1.891 176.715 174.900 -0.127 0.000 1.158 157 G CA 0.988 45.968 45.100 -0.201 0.000 0.771 157 G HN 0.640 nan 8.290 nan 0.000 0.545 158 A N 0.592 123.344 122.820 -0.114 0.000 1.902 158 A HA -0.001 4.319 4.320 0.000 0.000 0.217 158 A C 2.324 179.873 177.584 -0.059 0.000 1.181 158 A CA 1.827 53.822 52.037 -0.070 0.000 0.623 158 A CB -0.461 18.500 19.000 -0.065 0.000 0.818 158 A HN 0.355 nan 8.150 nan 0.000 0.443 159 R N 0.450 120.892 120.500 -0.096 0.000 2.081 159 R HA -0.199 4.141 4.340 0.000 0.000 0.235 159 R C 2.186 178.493 176.300 0.012 0.000 1.131 159 R CA 1.871 57.955 56.100 -0.026 0.000 0.960 159 R CB -0.327 29.978 30.300 0.007 0.000 0.856 159 R HN 0.832 nan 8.270 nan 0.000 0.436 160 E N -0.098 120.075 120.200 -0.044 0.000 2.072 160 E HA -0.145 4.205 4.350 0.000 0.000 0.191 160 E C 1.901 178.525 176.600 0.040 0.000 0.985 160 E CA 1.106 57.493 56.400 -0.021 0.000 0.801 160 E CB -0.345 29.287 29.700 -0.114 0.000 0.750 160 E HN 0.355 nan 8.360 nan 0.000 0.452 161 A N 1.866 124.690 122.820 0.006 0.000 1.902 161 A HA -0.029 4.291 4.320 0.000 0.000 0.217 161 A C 2.533 180.140 177.584 0.038 0.000 1.181 161 A CA 1.923 53.974 52.037 0.022 0.000 0.623 161 A CB -0.835 18.170 19.000 0.008 0.000 0.818 161 A HN 0.423 nan 8.150 nan 0.000 0.443 162 A N -1.240 121.605 122.820 0.043 0.000 1.902 162 A HA -0.051 4.269 4.320 0.000 0.000 0.217 162 A C 2.064 179.678 177.584 0.049 0.000 1.181 162 A CA 1.601 53.660 52.037 0.036 0.000 0.623 162 A CB -0.728 18.294 19.000 0.038 0.000 0.818 162 A HN 0.657 nan 8.150 nan 0.000 0.443 163 F N 0.537 120.471 119.950 -0.027 0.000 2.102 163 F HA -0.163 4.364 4.527 0.000 0.000 0.298 163 F C 2.338 178.127 175.800 -0.019 0.000 1.105 163 F CA 2.183 60.169 58.000 -0.023 0.000 1.239 163 F CB -0.133 38.851 39.000 -0.026 0.000 0.991 163 F HN 0.210 nan 8.300 nan 0.000 0.474 164 R N 0.626 121.206 120.500 0.133 0.000 2.075 164 R HA -0.033 4.307 4.340 0.000 0.000 0.232 164 R C 0.137 176.413 176.300 -0.039 0.000 1.126 164 R CA 1.425 57.561 56.100 0.059 0.000 0.963 164 R CB -0.468 29.886 30.300 0.090 0.000 0.858 164 R HN 0.343 nan 8.270 nan 0.000 0.435 165 N N -1.449 117.230 118.700 -0.036 0.000 2.906 165 N HA 0.169 4.909 4.740 0.000 0.000 0.327 165 N C 0.371 175.846 175.510 -0.058 0.000 1.344 165 N CA -0.520 52.507 53.050 -0.039 0.000 0.823 165 N CB 0.425 38.904 38.487 -0.014 0.000 1.351 165 N HN -0.147 nan 8.380 nan 0.000 0.604 166 I N 0.529 121.074 120.570 -0.042 0.000 2.315 166 I HA -0.045 4.125 4.170 0.000 0.000 0.248 166 I C -0.151 175.946 176.117 -0.032 0.000 1.117 166 I CA 1.258 62.534 61.300 -0.040 0.000 1.404 166 I CB -0.389 37.594 38.000 -0.027 0.000 1.071 166 I HN 0.459 nan 8.210 nan 0.000 0.419 167 K N 1.627 122.015 120.400 -0.020 0.000 2.485 167 K HA -0.010 4.310 4.320 0.000 0.000 0.277 167 K C 0.711 177.304 176.600 -0.013 0.000 0.990 167 K CA 0.230 56.512 56.287 -0.009 0.000 0.994 167 K CB 0.175 32.676 32.500 0.002 0.000 0.906 167 K HN 0.348 nan 8.250 nan 0.000 0.488 168 T N -0.982 113.566 114.554 -0.009 0.000 2.788 168 T HA 0.178 4.528 4.350 0.000 0.000 0.287 168 T C 1.566 176.266 174.700 0.000 0.000 1.007 168 T CA -0.607 61.483 62.100 -0.017 0.000 1.005 168 T CB 0.439 69.283 68.868 -0.039 0.000 1.012 168 T HN 0.457 nan 8.240 nan 0.000 0.530 169 I N 0.935 121.505 120.570 -0.000 0.000 2.226 169 I HA -0.113 4.057 4.170 0.000 0.000 0.245 169 I C 3.040 179.173 176.117 0.028 0.000 1.100 169 I CA 1.661 62.969 61.300 0.013 0.000 1.374 169 I CB -0.919 37.090 38.000 0.014 0.000 1.057 169 I HN 0.848 nan 8.210 nan 0.000 0.413 170 A N 0.497 123.343 122.820 0.044 0.000 1.902 170 A HA -0.218 4.102 4.320 0.000 0.000 0.217 170 A C 2.251 179.902 177.584 0.111 0.000 1.181 170 A CA 1.718 53.820 52.037 0.108 0.000 0.623 170 A CB -0.574 18.557 19.000 0.219 0.000 0.818 170 A HN 0.461 nan 8.150 nan 0.000 0.443 171 E N -0.845 119.410 120.200 0.092 0.000 2.072 171 E HA -0.165 4.185 4.350 0.000 0.000 0.191 171 E C 2.078 178.700 176.600 0.037 0.000 0.985 171 E CA 1.241 57.684 56.400 0.072 0.000 0.801 171 E CB -0.337 29.397 29.700 0.056 0.000 0.750 171 E HN 0.694 nan 8.360 nan 0.000 0.452 172 C N 0.867 120.182 119.300 0.025 0.000 2.446 172 C HA -0.082 4.378 4.460 0.000 0.000 0.277 172 C C 2.662 177.655 174.990 0.005 0.000 1.275 172 C CA 0.262 59.286 59.018 0.012 0.000 1.727 172 C CB -0.876 26.868 27.740 0.006 0.000 2.010 172 C HN 0.462 nan 8.230 nan 0.000 0.486 173 L N 1.293 122.521 121.223 0.008 0.000 2.056 173 L HA -0.076 4.264 4.340 0.000 0.000 0.207 173 L C 2.675 179.541 176.870 -0.007 0.000 1.078 173 L CA 1.731 56.569 54.840 -0.003 0.000 0.749 173 L CB -0.493 41.572 42.059 0.009 0.000 0.901 173 L HN 0.300 nan 8.230 nan 0.000 0.433 174 A N -0.406 122.417 122.820 0.005 0.000 1.902 174 A HA -0.283 4.037 4.320 0.000 0.000 0.217 174 A C 2.098 179.668 177.584 -0.024 0.000 1.181 174 A CA 1.920 53.947 52.037 -0.017 0.000 0.623 174 A CB -0.861 18.138 19.000 -0.002 0.000 0.818 174 A HN 0.603 nan 8.150 nan 0.000 0.443 175 D N -0.571 119.824 120.400 -0.008 0.000 2.117 175 D HA -0.153 4.487 4.640 0.000 0.000 0.197 175 D C 1.839 178.134 176.300 -0.008 0.000 0.987 175 D CA 1.251 55.247 54.000 -0.007 0.000 0.829 175 D CB -0.148 40.654 40.800 0.003 0.000 0.961 175 D HN 0.404 nan 8.370 nan 0.000 0.460 176 E N 0.287 120.484 120.200 -0.005 0.000 2.077 176 E HA -0.115 4.235 4.350 0.000 0.000 0.193 176 E C 2.493 179.087 176.600 -0.011 0.000 0.989 176 E CA 0.367 56.769 56.400 0.003 0.000 0.800 176 E CB -0.182 29.521 29.700 0.006 0.000 0.746 176 E HN 0.438 nan 8.360 nan 0.000 0.452 177 L N 0.570 121.774 121.223 -0.031 0.000 2.093 177 L HA -0.057 4.283 4.340 0.000 0.000 0.208 177 L C 1.745 178.581 176.870 -0.056 0.000 1.085 177 L CA 0.412 55.220 54.840 -0.053 0.000 0.755 177 L CB -0.362 41.648 42.059 -0.083 0.000 0.904 177 L HN 0.029 nan 8.230 nan 0.000 0.435 181 A N 0.467 123.266 122.820 -0.034 0.000 1.940 181 A HA -0.110 4.210 4.320 0.000 0.000 0.219 181 A C 1.887 179.453 177.584 -0.031 0.000 1.176 181 A CA 2.569 54.583 52.037 -0.039 0.000 0.631 181 A CB -0.402 18.566 19.000 -0.053 0.000 0.814 181 A HN 0.437 nan 8.150 nan 0.000 0.446 182 K N -0.963 119.421 120.400 -0.026 0.000 2.211 182 K HA 0.068 4.388 4.320 0.000 0.000 0.203 182 K C 1.024 177.613 176.600 -0.018 0.000 1.050 182 K CA 1.081 57.356 56.287 -0.021 0.000 0.945 182 K CB -0.465 32.024 32.500 -0.018 0.000 0.732 182 K HN 0.950 nan 8.250 nan 0.000 0.451 183 G N 0.591 109.381 108.800 -0.018 0.000 2.212 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.255 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.255 183 G C -0.260 174.631 174.900 -0.015 0.000 1.062 183 G CA 0.432 45.522 45.100 -0.017 0.000 0.815 183 G HN 0.526 nan 8.290 nan 0.000 0.497 184 S N -0.241 115.451 115.700 -0.012 0.000 2.480 184 S HA 0.797 5.267 4.470 0.000 0.000 0.286 184 S C 0.817 175.413 174.600 -0.006 0.000 1.180 184 S CA 0.441 58.636 58.200 -0.008 0.000 1.075 184 S CB 1.985 65.183 63.200 -0.004 0.000 0.996 184 S HN 1.811 nan 8.310 nan 0.000 0.487 188 Y N 4.844 125.148 120.300 0.007 0.000 2.163 188 Y HA 0.101 4.651 4.550 0.000 0.000 0.288 188 Y C 2.186 178.102 175.900 0.027 0.000 1.136 188 Y CA 2.657 60.769 58.100 0.019 0.000 1.147 188 Y CB -0.554 37.918 38.460 0.020 0.000 0.987 188 Y HN 0.831 nan 8.280 nan 0.000 0.509 189 A N 0.588 123.443 122.820 0.059 0.000 1.902 189 A HA -0.174 4.146 4.320 0.000 0.000 0.217 189 A C 2.294 179.824 177.584 -0.091 0.000 1.181 189 A CA 1.702 53.733 52.037 -0.011 0.000 0.623 189 A CB -1.090 17.950 19.000 0.067 0.000 0.818 189 A HN 0.572 nan 8.150 nan 0.000 0.443 190 I N 0.614 121.149 120.570 -0.059 0.000 2.252 190 I HA -0.226 3.944 4.170 0.000 0.000 0.245 190 I C 2.305 178.366 176.117 -0.092 0.000 1.102 190 I CA 2.491 63.755 61.300 -0.059 0.000 1.385 190 I CB -0.670 37.309 38.000 -0.034 0.000 1.064 190 I HN 0.518 nan 8.210 nan 0.000 0.414 191 K N 1.248 121.574 120.400 -0.124 0.000 2.097 191 K HA -0.218 4.102 4.320 0.000 0.000 0.206 191 K C 2.105 178.596 176.600 -0.183 0.000 1.049 191 K CA 1.840 58.048 56.287 -0.131 0.000 0.933 191 K CB -0.756 31.674 32.500 -0.117 0.000 0.717 191 K HN 0.169 nan 8.250 nan 0.000 0.442 192 K N 0.755 120.966 120.400 -0.315 0.000 2.097 192 K HA -0.092 4.228 4.320 0.000 0.000 0.205 192 K C 2.194 178.703 176.600 -0.152 0.000 1.050 192 K CA 1.110 57.222 56.287 -0.292 0.000 0.938 192 K CB -0.022 32.225 32.500 -0.422 0.000 0.718 192 K HN 0.076 nan 8.250 nan 0.000 0.442 193 K N 1.326 121.653 120.400 -0.121 0.000 2.057 193 K HA -0.181 4.139 4.320 0.000 0.000 0.207 193 K C 1.186 177.748 176.600 -0.064 0.000 1.049 193 K CA 1.885 58.128 56.287 -0.073 0.000 0.931 193 K CB -0.260 32.208 32.500 -0.054 0.000 0.714 193 K HN 0.207 nan 8.250 nan 0.000 0.440 194 D N 0.728 121.088 120.400 -0.067 0.000 2.144 194 D HA -0.162 4.478 4.640 0.000 0.000 0.199 194 D C 1.854 178.125 176.300 -0.049 0.000 0.984 194 D CA 0.882 54.851 54.000 -0.051 0.000 0.834 194 D CB -0.048 40.724 40.800 -0.047 0.000 0.955 194 D HN 0.484 nan 8.370 nan 0.000 0.465 195 E N 0.327 120.490 120.200 -0.062 0.000 2.051 195 E HA -0.158 4.192 4.350 0.000 0.000 0.192 195 E C 2.099 178.672 176.600 -0.045 0.000 0.991 195 E CA 0.590 56.959 56.400 -0.052 0.000 0.799 195 E CB 0.084 29.746 29.700 -0.063 0.000 0.748 195 E HN 0.073 nan 8.360 nan 0.000 0.449 196 L N 1.073 122.265 121.223 -0.051 0.000 2.017 196 L HA -0.158 4.182 4.340 0.000 0.000 0.208 196 L C 2.297 179.145 176.870 -0.037 0.000 1.073 196 L CA 1.746 56.559 54.840 -0.044 0.000 0.745 196 L CB -1.184 40.846 42.059 -0.048 0.000 0.894 196 L HN 0.265 nan 8.230 nan 0.000 0.432 197 E N -0.566 119.612 120.200 -0.037 0.000 2.106 197 E HA -0.216 4.134 4.350 0.000 0.000 0.192 197 E C 2.258 178.843 176.600 -0.026 0.000 0.984 197 E CA 0.619 57.001 56.400 -0.031 0.000 0.806 197 E CB -0.027 29.656 29.700 -0.029 0.000 0.750 197 E HN 0.333 nan 8.360 nan 0.000 0.458 198 R N 0.893 121.377 120.500 -0.027 0.000 2.073 198 R HA -0.132 4.208 4.340 0.000 0.000 0.234 198 R C 2.375 178.663 176.300 -0.020 0.000 1.134 198 R CA 1.202 57.288 56.100 -0.022 0.000 0.952 198 R CB -0.377 29.910 30.300 -0.022 0.000 0.850 198 R HN 0.101 nan 8.270 nan 0.000 0.433 199 V N 0.770 120.670 119.914 -0.022 0.000 2.358 199 V HA -0.162 3.958 4.120 0.000 0.000 0.246 199 V C 2.233 178.315 176.094 -0.020 0.000 1.047 199 V CA 2.056 64.344 62.300 -0.020 0.000 1.035 199 V CB -0.314 31.496 31.823 -0.021 0.000 0.658 199 V HN 0.545 nan 8.190 nan 0.000 0.452 200 A N -0.346 122.460 122.820 -0.022 0.000 1.877 200 A HA -0.230 4.090 4.320 0.000 0.000 0.216 200 A C 2.236 179.809 177.584 -0.019 0.000 1.186 200 A CA 2.064 54.088 52.037 -0.022 0.000 0.620 200 A CB -0.536 18.450 19.000 -0.025 0.000 0.822 200 A HN 0.602 nan 8.150 nan 0.000 0.443 201 K N -0.410 119.979 120.400 -0.018 0.000 2.097 201 K HA -0.093 4.227 4.320 0.000 0.000 0.205 201 K C 2.410 179.002 176.600 -0.013 0.000 1.050 201 K CA 1.251 57.529 56.287 -0.015 0.000 0.938 201 K CB -0.204 32.287 32.500 -0.015 0.000 0.718 201 K HN 0.449 nan 8.250 nan 0.000 0.442 202 S N 1.356 117.048 115.700 -0.014 0.000 2.368 202 S HA -0.168 4.302 4.470 0.000 0.000 0.225 202 S C 0.848 175.441 174.600 -0.011 0.000 1.030 202 S CA 1.152 59.344 58.200 -0.012 0.000 0.999 202 S CB -0.149 63.044 63.200 -0.012 0.000 0.844 202 S HN 0.249 nan 8.310 nan 0.000 0.459 203 N N 0.622 119.314 118.700 -0.013 0.000 2.949 203 N HA 0.375 5.115 4.740 0.000 0.000 0.243 203 N C -0.578 174.924 175.510 -0.012 0.000 1.113 203 N CA -0.425 52.618 53.050 -0.012 0.000 0.980 203 N CB 0.448 38.928 38.487 -0.012 0.000 1.256 203 N HN 0.170 nan 8.380 nan 0.000 0.508 204 R N 0.000 120.494 120.500 -0.011 0.000 2.786 204 R HA 0.000 4.340 4.340 0.000 0.000 0.208 204 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 204 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535