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 1ned_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HDVIAGDGQA TLGNTVMKGN VKKVRRLNDK VIAGFAGGTA DATA SEQUENCE DAFTLFELFE RKLEMHQXXX XXXGHLVKAA VELAKDWRTD XRRKLEALLA DATA SEQUENCE VADETXXXAS LIITGNGDVV QPELIAIGSG GPYAQAAARA LLENTELXXS DATA SEQUENCE AREIAEKALD IAGDICIYTN HFHTIEELSY KAEFHHHH 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 T N 9.848 124.423 114.554 0.035 0.000 2.956 2 T HA 0.738 nan 4.350 nan 0.000 0.312 2 T C -2.247 172.464 174.700 0.018 0.000 1.151 2 T CA 0.227 62.353 62.100 0.044 0.000 1.024 2 T CB 3.597 72.504 68.868 0.066 0.000 1.140 2 T HN 0.686 9.173 8.240 0.020 -0.235 0.473 3 I N 2.835 123.412 120.570 0.012 0.000 2.692 3 I HA 0.819 nan 4.170 nan 0.000 0.293 3 I C -2.210 173.909 176.117 0.004 0.000 1.200 3 I CA -0.763 60.534 61.300 -0.004 0.000 1.036 3 I CB 4.220 42.205 38.000 -0.025 0.000 1.258 3 I HN 0.178 8.402 8.210 0.024 0.000 0.421 4 V N 0.469 120.380 119.914 -0.005 0.000 3.126 4 V HA 0.952 nan 4.120 nan 0.000 0.314 4 V C -1.947 174.143 176.094 -0.007 0.000 1.138 4 V CA -3.254 59.044 62.300 -0.004 0.000 1.034 4 V CB 3.178 34.995 31.823 -0.010 0.000 1.075 4 V HN 0.965 9.036 8.190 -0.014 0.110 0.442 5 S N -0.992 114.707 115.700 -0.002 0.000 2.550 5 S HA 0.734 nan 4.470 nan 0.000 0.270 5 S C -1.734 172.870 174.600 0.006 0.000 1.145 5 S CA -1.049 57.151 58.200 0.000 0.000 0.852 5 S CB 2.217 65.419 63.200 0.004 0.000 1.119 5 S HN -0.040 8.271 8.310 0.002 0.000 0.465 6 V N 0.570 120.491 119.914 0.012 0.000 3.216 6 V HA 0.399 nan 4.120 nan 0.000 0.302 6 V C -2.441 173.679 176.094 0.043 0.000 1.286 6 V CA -0.898 61.416 62.300 0.023 0.000 1.048 6 V CB 4.073 35.907 31.823 0.019 0.000 1.081 6 V HN 0.333 8.528 8.190 0.009 0.000 0.442 7 R N 1.642 122.178 120.500 0.060 0.000 2.518 7 R HA 0.489 nan 4.340 nan 0.000 0.296 7 R C -1.359 175.005 176.300 0.106 0.000 1.080 7 R CA 0.098 56.258 56.100 0.100 0.000 0.922 7 R CB 2.095 32.454 30.300 0.098 0.000 1.184 7 R HN 0.373 8.673 8.270 0.051 0.000 0.445 8 R N 6.354 126.936 120.500 0.137 0.000 2.532 8 R HA 0.321 nan 4.340 nan 0.000 0.297 8 R C -0.735 175.661 176.300 0.159 0.000 0.984 8 R CA -1.233 54.937 56.100 0.116 0.000 0.884 8 R CB 2.552 32.904 30.300 0.087 0.000 1.182 8 R HN 0.641 9.019 8.270 0.181 0.000 0.442 9 N N 2.848 121.605 118.700 0.094 0.000 1.188 9 N HA -0.352 nan 4.740 nan 0.000 0.128 9 N C 0.090 175.586 175.510 -0.023 0.000 0.759 9 N CA 1.880 54.961 53.050 0.051 0.000 0.905 9 N CB -1.027 37.530 38.487 0.117 0.000 1.156 9 N HN 0.527 8.947 8.380 0.067 0.000 0.553 10 G N 0.201 108.927 108.800 -0.123 0.000 4.084 10 G HA2 0.092 nan 3.960 nan 0.000 0.293 10 G HA3 0.092 nan 3.960 nan 0.000 0.293 10 G C -1.053 173.647 174.900 -0.333 0.000 1.303 10 G CA 0.146 44.984 45.100 -0.436 0.000 1.289 10 G HN 0.364 8.640 8.290 -0.024 0.000 0.609 11 H N -1.694 117.584 119.070 0.346 0.000 3.726 11 H HA 0.328 nan 4.556 nan 0.000 0.262 11 H C -0.983 174.443 175.328 0.163 0.000 1.181 11 H CA -0.128 56.067 56.048 0.245 0.000 1.143 11 H CB 2.267 32.095 29.762 0.111 0.000 1.627 11 H HN -0.455 7.960 8.280 0.330 0.064 0.750 12 D N -2.728 117.687 120.400 0.024 0.000 3.726 12 D HA -0.410 nan 4.640 nan 0.000 0.232 12 D C -0.424 175.888 176.300 0.021 0.000 1.609 12 D CA 2.035 56.051 54.000 0.026 0.000 1.143 12 D CB 0.126 40.947 40.800 0.035 0.000 0.732 12 D HN -0.196 8.188 8.370 0.023 0.000 0.907 13 V N -1.348 118.575 119.914 0.015 0.000 3.110 13 V HA -0.446 nan 4.120 nan 0.000 0.215 13 V C 0.256 176.343 176.094 -0.011 0.000 2.380 13 V CA 2.130 64.430 62.300 0.001 0.000 2.132 13 V CB -0.516 31.308 31.823 0.001 0.000 1.075 13 V HN 0.109 8.311 8.190 0.020 0.000 0.468 14 I N 2.206 122.766 120.570 -0.017 0.000 2.499 14 I HA 0.651 nan 4.170 nan 0.000 0.288 14 I C -2.205 173.898 176.117 -0.025 0.000 1.048 14 I CA -0.883 60.408 61.300 -0.016 0.000 1.062 14 I CB 2.825 40.820 38.000 -0.009 0.000 1.238 14 I HN 0.247 8.446 8.210 -0.018 0.000 0.426 15 A N 6.116 128.917 122.820 -0.032 0.000 2.427 15 A HA 0.915 nan 4.320 nan 0.000 0.298 15 A C -2.263 175.302 177.584 -0.032 0.000 1.036 15 A CA -1.173 50.836 52.037 -0.046 0.000 0.701 15 A CB 3.556 22.504 19.000 -0.087 0.000 1.250 15 A HN 0.923 9.058 8.150 -0.026 0.000 0.412 16 G N 0.818 109.607 108.800 -0.019 0.000 2.642 16 G HA2 0.820 nan 3.960 nan 0.000 0.293 16 G HA3 0.820 nan 3.960 nan 0.000 0.293 16 G C -2.266 172.666 174.900 0.053 0.000 1.341 16 G CA -1.036 44.064 45.100 -0.001 0.000 0.916 16 G HN 0.360 8.635 8.290 -0.025 0.000 0.474 17 D N -0.816 119.635 120.400 0.086 0.000 2.403 17 D HA 0.094 nan 4.640 nan 0.000 0.278 17 D C -0.328 176.090 176.300 0.197 0.000 1.230 17 D CA -0.680 53.405 54.000 0.142 0.000 1.062 17 D CB 1.618 42.486 40.800 0.114 0.000 1.119 17 D HN 0.015 8.418 8.370 0.055 0.000 0.557 18 G N -4.829 104.142 108.800 0.286 0.000 5.021 18 G HA2 0.045 nan 3.960 nan 0.000 0.254 18 G HA3 0.045 nan 3.960 nan 0.000 0.254 18 G C -1.318 173.649 174.900 0.112 0.000 0.932 18 G CA -0.597 44.674 45.100 0.284 0.000 0.743 18 G HN -0.019 8.564 8.290 0.271 -0.131 0.441 19 Q N 1.815 121.664 119.800 0.081 0.000 2.307 19 Q HA 0.111 nan 4.340 nan 0.000 0.259 19 Q C -1.148 174.870 176.000 0.030 0.000 0.998 19 Q CA -1.208 54.620 55.803 0.043 0.000 0.923 19 Q CB 0.752 29.517 28.738 0.046 0.000 1.196 19 Q HN -0.124 8.538 8.270 0.089 -0.339 0.416 20 A N 9.368 132.195 122.820 0.012 0.000 2.910 20 A HA 0.309 nan 4.320 nan 0.000 0.316 20 A C -2.235 175.347 177.584 -0.003 0.000 1.493 20 A CA -1.292 50.747 52.037 0.004 0.000 1.150 20 A CB -0.192 18.805 19.000 -0.005 0.000 1.159 20 A HN 0.896 8.945 8.150 0.001 0.102 0.526 21 T N 3.317 117.867 114.554 -0.007 0.000 2.909 21 T HA 0.524 nan 4.350 nan 0.000 0.289 21 T C -1.219 173.449 174.700 -0.053 0.000 1.005 21 T CA -0.858 61.233 62.100 -0.015 0.000 1.084 21 T CB 0.627 69.491 68.868 -0.007 0.000 0.975 21 T HN -0.367 7.836 8.240 -0.007 0.033 0.509 22 L N 7.343 128.541 121.223 -0.042 0.000 2.580 22 L HA 0.503 nan 4.340 nan 0.000 0.266 22 L C -0.001 176.847 176.870 -0.036 0.000 0.955 22 L CA -0.060 54.751 54.840 -0.049 0.000 0.886 22 L CB 1.563 43.604 42.059 -0.031 0.000 1.263 22 L HN 0.471 8.691 8.230 -0.017 0.000 0.406 23 G N 7.152 115.922 108.800 -0.050 0.000 5.059 23 G HA2 -0.429 nan 3.960 nan 0.000 0.336 23 G HA3 -0.429 nan 3.960 nan 0.000 0.336 23 G C -0.774 174.130 174.900 0.007 0.000 1.364 23 G CA 2.085 47.171 45.100 -0.024 0.000 1.020 23 G HN 0.511 8.755 8.290 -0.076 0.000 0.807 24 N N 0.639 119.354 118.700 0.026 0.000 2.194 24 N HA 0.047 nan 4.740 nan 0.000 0.233 24 N C -1.523 174.014 175.510 0.045 0.000 1.392 24 N CA -0.135 52.952 53.050 0.062 0.000 0.790 24 N CB 1.462 39.984 38.487 0.058 0.000 1.291 24 N HN -0.103 8.264 8.380 0.013 0.020 0.518 25 T N -0.738 113.833 114.554 0.028 0.000 2.916 25 T HA 0.339 nan 4.350 nan 0.000 0.298 25 T C -1.667 173.042 174.700 0.014 0.000 1.031 25 T CA -0.361 61.750 62.100 0.019 0.000 0.993 25 T CB 2.789 71.661 68.868 0.008 0.000 1.045 25 T HN -0.103 8.037 8.240 0.018 0.110 0.454 26 V N 6.826 126.749 119.914 0.015 0.000 2.427 26 V HA 0.348 nan 4.120 nan 0.000 0.268 26 V C 0.580 176.671 176.094 -0.005 0.000 1.046 26 V CA 0.205 62.510 62.300 0.008 0.000 0.970 26 V CB -0.731 31.097 31.823 0.008 0.000 1.001 26 V HN 0.618 8.817 8.190 0.016 0.000 0.476 27 M N 5.816 125.410 119.600 -0.010 0.000 2.435 27 M HA 0.052 nan 4.480 nan 0.000 0.265 27 M C -0.214 176.072 176.300 -0.023 0.000 1.104 27 M CA 1.972 57.263 55.300 -0.016 0.000 1.140 27 M CB 1.118 33.708 32.600 -0.017 0.000 1.372 27 M HN 0.971 9.164 8.290 -0.009 0.091 0.456 28 K N -1.529 118.855 120.400 -0.026 0.000 2.555 28 K HA 0.291 nan 4.320 nan 0.000 0.279 28 K C -1.837 174.732 176.600 -0.051 0.000 0.986 28 K CA -0.348 55.913 56.287 -0.044 0.000 0.880 28 K CB 3.373 35.847 32.500 -0.044 0.000 1.474 28 K HN -0.667 7.571 8.250 -0.019 0.000 0.433 29 G N -0.456 108.287 108.800 -0.096 0.000 4.677 29 G HA2 0.135 nan 3.960 nan 0.000 0.225 29 G HA3 0.135 nan 3.960 nan 0.000 0.225 29 G C -1.602 173.130 174.900 -0.279 0.000 0.876 29 G CA 0.529 45.565 45.100 -0.107 0.000 0.652 29 G HN 0.232 8.448 8.290 -0.124 0.000 0.481 30 N N -2.177 116.316 118.700 -0.346 0.000 2.381 30 N HA -0.074 nan 4.740 nan 0.000 0.248 30 N C -0.930 174.421 175.510 -0.266 0.000 1.430 30 N CA -0.224 52.314 53.050 -0.853 0.000 0.993 30 N CB 0.473 38.403 38.487 -0.928 0.000 1.352 30 N HN -0.617 7.655 8.380 -0.180 0.000 0.520 31 V N -3.698 116.221 119.914 0.008 0.000 2.555 31 V HA 0.172 nan 4.120 nan 0.000 0.286 31 V C -0.521 175.744 176.094 0.285 0.000 1.044 31 V CA -0.469 61.914 62.300 0.138 0.000 1.026 31 V CB 0.252 32.146 31.823 0.119 0.000 0.981 31 V HN -0.492 7.593 8.190 0.000 0.105 0.480 32 K N 5.952 126.532 120.400 0.300 0.000 2.262 32 K HA 0.058 nan 4.320 nan 0.000 0.288 32 K C -0.519 176.261 176.600 0.299 0.000 1.090 32 K CA -0.332 56.140 56.287 0.307 0.000 0.918 32 K CB -0.828 31.849 32.500 0.294 0.000 1.139 32 K HN 0.311 8.717 8.250 0.260 0.000 0.462 33 K N 3.025 123.483 120.400 0.097 0.000 2.361 33 K HA -0.087 nan 4.320 nan 0.000 0.196 33 K C -1.449 175.076 176.600 -0.126 0.000 1.039 33 K CA 1.369 57.466 56.287 -0.317 0.000 1.001 33 K CB 1.022 33.238 32.500 -0.474 0.000 0.795 33 K HN 0.033 8.343 8.250 0.099 0.000 0.495 34 V N -3.299 116.656 119.914 0.068 0.000 2.547 34 V HA 0.513 nan 4.120 nan 0.000 0.299 34 V C -0.861 175.320 176.094 0.145 0.000 1.040 34 V CA -1.661 60.699 62.300 0.099 0.000 0.913 34 V CB 0.622 32.462 31.823 0.028 0.000 0.992 34 V HN -0.668 7.531 8.190 0.081 0.040 0.449 35 R N 4.764 125.323 120.500 0.100 0.000 2.829 35 R HA 0.567 nan 4.340 nan 0.000 0.267 35 R C -2.454 173.794 176.300 -0.087 0.000 1.051 35 R CA -1.334 54.787 56.100 0.035 0.000 0.927 35 R CB 3.362 33.712 30.300 0.083 0.000 1.292 35 R HN 0.899 9.210 8.270 0.068 0.000 0.445 36 R N -1.495 118.941 120.500 -0.107 0.000 2.803 36 R HA 0.823 nan 4.340 nan 0.000 0.276 36 R C -0.655 175.542 176.300 -0.173 0.000 0.978 36 R CA -1.009 55.011 56.100 -0.133 0.000 0.939 36 R CB 2.430 32.686 30.300 -0.074 0.000 1.179 36 R HN 0.044 8.268 8.270 -0.076 0.000 0.472 37 L N 1.487 122.613 121.223 -0.162 0.000 2.353 37 L HA 0.312 nan 4.340 nan 0.000 0.270 37 L C -0.443 176.383 176.870 -0.074 0.000 1.003 37 L CA -1.148 53.613 54.840 -0.133 0.000 0.862 37 L CB 1.379 43.369 42.059 -0.114 0.000 1.221 37 L HN 0.986 9.135 8.230 -0.136 0.000 0.430 38 N N 6.224 124.896 118.700 -0.045 0.000 2.607 38 N HA -0.313 nan 4.740 nan 0.000 0.306 38 N C -0.111 175.380 175.510 -0.031 0.000 1.163 38 N CA 1.275 54.304 53.050 -0.036 0.000 1.161 38 N CB -0.850 37.619 38.487 -0.029 0.000 1.399 38 N HN 0.489 8.838 8.380 -0.052 0.000 0.525 39 D N -3.621 116.757 120.400 -0.036 0.000 2.772 39 D HA -0.297 nan 4.640 nan 0.000 0.233 39 D C -0.915 175.367 176.300 -0.031 0.000 1.143 39 D CA 1.696 55.677 54.000 -0.032 0.000 0.700 39 D CB -1.752 39.035 40.800 -0.021 0.000 1.076 39 D HN 0.283 8.626 8.370 -0.044 0.000 0.430 40 K N -3.337 117.043 120.400 -0.035 0.000 2.424 40 K HA 0.106 nan 4.320 nan 0.000 0.198 40 K C -1.451 175.123 176.600 -0.043 0.000 1.190 40 K CA 0.243 56.510 56.287 -0.034 0.000 0.935 40 K CB 1.820 34.307 32.500 -0.023 0.000 1.087 40 K HN -0.506 7.702 8.250 -0.037 0.020 0.524 41 V N -1.289 118.604 119.914 -0.036 0.000 2.604 41 V HA 0.555 nan 4.120 nan 0.000 0.305 41 V C -1.226 174.834 176.094 -0.056 0.000 1.043 41 V CA -1.748 60.536 62.300 -0.027 0.000 0.888 41 V CB 1.812 33.658 31.823 0.038 0.000 0.995 41 V HN -0.939 7.230 8.190 -0.036 0.000 0.429 42 I N 2.624 123.155 120.570 -0.065 0.000 2.822 42 I HA 1.040 nan 4.170 nan 0.000 0.312 42 I C -1.904 174.154 176.117 -0.098 0.000 1.011 42 I CA -2.105 59.145 61.300 -0.084 0.000 1.105 42 I CB 2.073 40.035 38.000 -0.062 0.000 1.291 42 I HN 0.861 9.037 8.210 -0.057 0.000 0.474 43 A N -0.104 122.643 122.820 -0.121 0.000 2.599 43 A HA 0.846 nan 4.320 nan 0.000 0.290 43 A C -2.404 175.218 177.584 0.064 0.000 1.101 43 A CA -0.644 51.347 52.037 -0.077 0.000 0.674 43 A CB 3.596 22.418 19.000 -0.296 0.000 1.277 43 A HN 0.768 8.846 8.150 -0.120 0.000 0.419 44 G N -2.777 106.160 108.800 0.227 0.000 2.719 44 G HA2 0.998 nan 3.960 nan 0.000 0.298 44 G HA3 0.998 nan 3.960 nan 0.000 0.298 44 G C -3.108 172.011 174.900 0.365 0.000 1.411 44 G CA -0.312 44.926 45.100 0.230 0.000 0.991 44 G HN 0.404 8.742 8.290 0.240 0.096 0.509 45 F N 0.167 120.280 119.950 0.272 0.000 2.579 45 F HA 1.057 nan 4.527 nan 0.000 0.324 45 F C -2.298 173.551 175.800 0.081 0.000 1.058 45 F CA -3.502 54.565 58.000 0.111 0.000 0.944 45 F CB 3.357 42.303 39.000 -0.089 0.000 1.245 45 F HN 0.341 8.546 8.300 -0.159 0.000 0.477 46 A N 0.771 123.686 122.820 0.158 0.000 2.319 46 A HA 0.519 nan 4.320 nan 0.000 0.310 46 A C -1.506 176.220 177.584 0.236 0.000 1.152 46 A CA -1.410 50.663 52.037 0.060 0.000 0.783 46 A CB 1.725 20.758 19.000 0.055 0.000 1.184 46 A HN 0.409 8.721 8.150 0.269 0.000 0.474 47 G N 2.490 111.428 108.800 0.230 0.000 2.217 47 G HA2 -0.193 nan 3.960 nan 0.000 0.173 47 G HA3 -0.193 nan 3.960 nan 0.000 0.173 47 G C -1.464 173.597 174.900 0.268 0.000 1.324 47 G CA -0.469 44.761 45.100 0.218 0.000 1.225 47 G HN 0.026 8.388 8.290 0.121 0.000 0.494 48 G N 1.868 110.746 108.800 0.130 0.000 2.384 48 G HA2 0.450 nan 3.960 nan 0.000 0.316 48 G HA3 0.450 nan 3.960 nan 0.000 0.316 48 G C 0.680 175.465 174.900 -0.191 0.000 1.160 48 G CA -1.160 43.950 45.100 0.018 0.000 0.936 48 G HN 0.202 8.544 8.290 0.086 0.000 0.455 49 T N 4.428 118.827 114.554 -0.259 0.000 2.684 49 T HA -0.601 nan 4.350 nan 0.000 0.259 49 T C 1.628 175.870 174.700 -0.764 0.000 1.086 49 T CA 3.515 65.220 62.100 -0.659 0.000 1.155 49 T CB -0.576 67.967 68.868 -0.542 0.000 0.848 49 T HN 0.697 8.908 8.240 -0.048 0.000 0.464 50 A N 2.690 125.233 122.820 -0.463 0.000 1.836 50 A HA -0.364 nan 4.320 nan 0.000 0.215 50 A C 2.272 179.710 177.584 -0.242 0.000 1.214 50 A CA 2.988 54.836 52.037 -0.314 0.000 0.636 50 A CB -0.826 18.062 19.000 -0.186 0.000 0.847 50 A HN 0.166 8.087 8.150 -0.347 0.020 0.451 51 D N -0.493 119.783 120.400 -0.208 0.000 2.191 51 D HA -0.458 nan 4.640 nan 0.000 0.190 51 D C 2.152 178.262 176.300 -0.317 0.000 1.007 51 D CA 3.065 56.950 54.000 -0.193 0.000 0.865 51 D CB -0.778 39.954 40.800 -0.115 0.000 0.929 51 D HN -0.228 8.033 8.370 -0.180 0.000 0.447 52 A N -0.404 122.137 122.820 -0.465 0.000 1.849 52 A HA -0.330 nan 4.320 nan 0.000 0.217 52 A C 2.195 179.478 177.584 -0.503 0.000 1.202 52 A CA 3.088 54.667 52.037 -0.764 0.000 0.629 52 A CB -0.647 17.531 19.000 -1.370 0.000 0.834 52 A HN -0.692 7.180 8.150 -0.456 0.004 0.447 53 F N -2.718 116.937 119.950 -0.491 0.000 2.091 53 F HA -0.415 nan 4.527 nan 0.000 0.299 53 F C 2.455 178.163 175.800 -0.154 0.000 1.103 53 F CA 1.349 59.226 58.000 -0.205 0.000 1.228 53 F CB -1.094 37.825 39.000 -0.136 0.000 0.984 53 F HN 0.248 8.448 8.300 -0.072 0.057 0.477 54 T N 2.427 116.979 114.554 -0.004 0.000 2.684 54 T HA -0.411 nan 4.350 nan 0.000 0.267 54 T C 2.106 176.734 174.700 -0.121 0.000 1.036 54 T CA 4.409 66.473 62.100 -0.060 0.000 1.148 54 T CB -0.449 68.360 68.868 -0.098 0.000 0.863 54 T HN 0.144 8.372 8.240 -0.020 0.000 0.436 55 L N 1.697 122.760 121.223 -0.266 0.000 2.005 55 L HA -0.399 nan 4.340 nan 0.000 0.207 55 L C 1.870 178.707 176.870 -0.055 0.000 1.072 55 L CA 3.973 58.605 54.840 -0.347 0.000 0.744 55 L CB -0.199 41.433 42.059 -0.713 0.000 0.895 55 L HN 0.236 8.199 8.230 -0.324 0.072 0.433 56 F N -1.424 118.476 119.950 -0.083 0.000 2.091 56 F HA -0.512 nan 4.527 nan 0.000 0.299 56 F C 2.529 178.352 175.800 0.039 0.000 1.103 56 F CA 2.070 60.077 58.000 0.012 0.000 1.228 56 F CB -1.286 37.678 39.000 -0.061 0.000 0.984 56 F HN 0.573 8.609 8.300 -0.256 0.111 0.477 57 E N -0.521 119.775 120.200 0.159 0.000 2.012 57 E HA -0.445 nan 4.350 nan 0.000 0.197 57 E C 2.394 179.024 176.600 0.051 0.000 1.007 57 E CA 3.096 59.530 56.400 0.056 0.000 0.816 57 E CB -0.133 29.572 29.700 0.008 0.000 0.762 57 E HN -0.156 8.276 8.360 0.120 0.000 0.451 58 L N -0.450 120.795 121.223 0.037 0.000 2.051 58 L HA -0.375 nan 4.340 nan 0.000 0.214 58 L C 1.684 178.590 176.870 0.060 0.000 1.076 58 L CA 3.124 57.978 54.840 0.025 0.000 0.758 58 L CB -0.329 41.727 42.059 -0.005 0.000 0.890 58 L HN -0.281 7.959 8.230 0.018 0.000 0.433 59 F N -0.253 119.696 119.950 -0.002 0.000 2.146 59 F HA -0.402 nan 4.527 nan 0.000 0.298 59 F C 1.795 177.619 175.800 0.039 0.000 1.096 59 F CA 3.313 61.333 58.000 0.034 0.000 1.275 59 F CB 0.045 39.090 39.000 0.075 0.000 1.008 59 F HN 0.523 8.843 8.300 0.249 0.130 0.480 60 E N -0.392 119.721 120.200 -0.145 0.000 2.204 60 E HA -0.439 nan 4.350 nan 0.000 0.194 60 E C 2.053 178.527 176.600 -0.210 0.000 0.989 60 E CA 2.862 59.120 56.400 -0.237 0.000 0.824 60 E CB -0.030 29.636 29.700 -0.057 0.000 0.756 60 E HN 0.337 8.577 8.360 0.128 0.197 0.477 61 R N 0.208 120.627 120.500 -0.134 0.000 2.062 61 R HA -0.284 nan 4.340 nan 0.000 0.231 61 R C 2.347 178.566 176.300 -0.136 0.000 1.136 61 R CA 3.318 59.355 56.100 -0.105 0.000 0.948 61 R CB -0.222 30.042 30.300 -0.060 0.000 0.845 61 R HN 0.247 8.353 8.270 -0.084 0.113 0.430 62 K N -1.308 119.011 120.400 -0.135 0.000 2.360 62 K HA -0.265 nan 4.320 nan 0.000 0.201 62 K C 2.396 178.946 176.600 -0.083 0.000 1.046 62 K CA 1.962 58.209 56.287 -0.067 0.000 0.940 62 K CB -0.947 31.556 32.500 0.006 0.000 0.748 62 K HN -0.159 8.021 8.250 -0.116 0.000 0.465 63 L N 0.638 121.680 121.223 -0.302 0.000 1.993 63 L HA -0.250 nan 4.340 nan 0.000 0.206 63 L C 2.218 179.011 176.870 -0.128 0.000 1.074 63 L CA 3.237 57.901 54.840 -0.293 0.000 0.746 63 L CB -0.339 41.455 42.059 -0.442 0.000 0.896 63 L HN -0.235 7.657 8.230 -0.375 0.112 0.435 64 E N -1.084 119.034 120.200 -0.136 0.000 2.085 64 E HA -0.411 nan 4.350 nan 0.000 0.194 64 E C 2.870 179.400 176.600 -0.117 0.000 0.994 64 E CA 2.749 59.089 56.400 -0.099 0.000 0.801 64 E CB -0.382 29.263 29.700 -0.093 0.000 0.743 64 E HN -0.218 8.044 8.360 -0.163 0.000 0.453 65 M N -1.129 118.363 119.600 -0.181 0.000 2.706 65 M HA -0.260 nan 4.480 nan 0.000 0.251 65 M C -0.006 175.934 176.300 -0.600 0.000 1.070 65 M CA 1.949 57.048 55.300 -0.335 0.000 1.073 65 M CB -0.180 32.201 32.600 -0.365 0.000 1.449 65 M HN -0.279 7.906 8.290 -0.166 0.005 0.531 66 H N -3.957 115.084 119.070 -0.047 0.000 3.109 66 H HA 0.266 nan 4.556 nan 0.000 0.248 66 H C -2.012 173.321 175.328 0.009 0.000 1.177 66 H CA -0.857 55.182 56.048 -0.014 0.000 0.977 66 H CB 0.580 30.328 29.762 -0.023 0.000 2.165 66 H HN -0.219 7.805 8.280 -0.070 0.213 0.693 75 H N 5.102 124.190 119.070 0.029 0.000 3.092 75 H HA 0.269 nan 4.556 nan 0.000 0.263 75 H C -0.161 175.186 175.328 0.032 0.000 1.611 75 H CA -2.982 53.082 56.048 0.027 0.000 1.457 75 H CB -0.939 28.835 29.762 0.020 0.000 1.731 75 H HN -0.346 8.071 8.280 0.228 0.000 0.532 76 L N 7.012 128.399 121.223 0.273 0.000 1.997 76 L HA -0.497 nan 4.340 nan 0.000 0.227 76 L C 0.627 177.607 176.870 0.183 0.000 1.087 76 L CA 3.621 58.596 54.840 0.225 0.000 0.797 76 L CB -0.502 41.674 42.059 0.195 0.000 0.902 76 L HN -0.348 7.988 8.230 0.228 0.031 0.441 77 V N -3.580 116.428 119.914 0.157 0.000 2.223 77 V HA -0.616 nan 4.120 nan 0.000 0.253 77 V C 2.209 178.226 176.094 -0.127 0.000 1.061 77 V CA 3.857 66.162 62.300 0.010 0.000 1.035 77 V CB -1.034 30.781 31.823 -0.013 0.000 0.653 77 V HN 0.104 8.460 8.190 0.277 0.000 0.454 78 K N -0.442 119.688 120.400 -0.449 0.000 2.000 78 K HA -0.465 nan 4.320 nan 0.000 0.218 78 K C 1.657 178.100 176.600 -0.262 0.000 1.053 78 K CA 2.828 58.839 56.287 -0.461 0.000 0.946 78 K CB -0.658 31.418 32.500 -0.706 0.000 0.723 78 K HN -0.621 7.117 8.250 -0.854 0.000 0.446 79 A N -1.778 120.946 122.820 -0.159 0.000 1.896 79 A HA -0.409 nan 4.320 nan 0.000 0.220 79 A C 2.036 179.762 177.584 0.236 0.000 1.206 79 A CA 3.092 55.102 52.037 -0.045 0.000 0.647 79 A CB -1.095 17.781 19.000 -0.206 0.000 0.828 79 A HN -0.255 7.808 8.150 -0.146 0.000 0.455 80 A N -2.645 120.466 122.820 0.484 0.000 1.865 80 A HA -0.362 nan 4.320 nan 0.000 0.217 80 A C 1.982 179.708 177.584 0.238 0.000 1.191 80 A CA 3.300 55.627 52.037 0.483 0.000 0.623 80 A CB -0.609 18.536 19.000 0.242 0.000 0.826 80 A HN 0.181 8.547 8.150 0.356 -0.002 0.444 81 V N -0.665 119.309 119.914 0.101 0.000 2.252 81 V HA -0.557 nan 4.120 nan 0.000 0.249 81 V C 2.306 178.440 176.094 0.066 0.000 1.056 81 V CA 4.383 66.711 62.300 0.046 0.000 1.022 81 V CB -1.130 30.668 31.823 -0.042 0.000 0.641 81 V HN 0.430 8.478 8.190 0.060 0.178 0.445 82 E N -0.657 119.563 120.200 0.033 0.000 2.058 82 E HA -0.355 nan 4.350 nan 0.000 0.194 82 E C 1.946 178.631 176.600 0.141 0.000 0.997 82 E CA 2.873 59.313 56.400 0.067 0.000 0.801 82 E CB -0.231 29.515 29.700 0.076 0.000 0.746 82 E HN 0.039 8.274 8.360 -0.027 0.109 0.450 83 L N -0.713 120.636 121.223 0.209 0.000 1.970 83 L HA -0.396 nan 4.340 nan 0.000 0.212 83 L C 1.542 178.585 176.870 0.288 0.000 1.071 83 L CA 3.500 58.497 54.840 0.262 0.000 0.751 83 L CB -0.454 41.859 42.059 0.423 0.000 0.889 83 L HN -0.039 8.330 8.230 0.230 -0.002 0.432 84 A N -2.318 120.683 122.820 0.301 0.000 1.958 84 A HA -0.505 nan 4.320 nan 0.000 0.221 84 A C 1.728 179.448 177.584 0.228 0.000 1.178 84 A CA 3.216 55.445 52.037 0.320 0.000 0.642 84 A CB -1.179 17.935 19.000 0.190 0.000 0.816 84 A HN 0.304 8.616 8.150 0.269 0.000 0.453 85 K N -1.061 119.437 120.400 0.164 0.000 1.965 85 K HA -0.400 nan 4.320 nan 0.000 0.220 85 K C 2.369 179.055 176.600 0.143 0.000 1.046 85 K CA 3.399 59.755 56.287 0.115 0.000 0.974 85 K CB -0.045 32.509 32.500 0.090 0.000 0.738 85 K HN -0.383 7.945 8.250 0.155 0.015 0.444 86 D N -0.495 119.995 120.400 0.151 0.000 2.170 86 D HA -0.329 nan 4.640 nan 0.000 0.193 86 D C 2.641 179.074 176.300 0.221 0.000 1.004 86 D CA 3.724 57.812 54.000 0.148 0.000 0.860 86 D CB -0.428 40.446 40.800 0.122 0.000 0.931 86 D HN -0.500 7.956 8.370 0.143 0.000 0.448 87 W N 0.982 122.303 121.300 0.035 0.000 2.322 87 W HA -0.286 nan 4.660 nan 0.000 0.326 87 W C 0.765 177.293 176.519 0.014 0.000 1.224 87 W CA 2.056 59.415 57.345 0.024 0.000 1.257 87 W CB -0.282 29.193 29.460 0.025 0.000 1.174 87 W HN 0.140 8.533 8.180 0.378 0.013 0.460 88 R N -1.706 118.863 120.500 0.115 0.000 2.535 88 R HA 0.041 nan 4.340 nan 0.000 0.233 88 R C -0.551 175.759 176.300 0.018 0.000 1.202 88 R CA -0.769 55.301 56.100 -0.051 0.000 1.205 88 R CB -0.774 29.455 30.300 -0.118 0.000 1.153 88 R HN -0.271 8.103 8.270 0.172 0.000 0.512 89 T N -0.492 114.108 114.554 0.076 0.000 3.066 89 T HA 0.210 nan 4.350 nan 0.000 0.176 89 T C -0.361 174.375 174.700 0.060 0.000 0.826 89 T CA 0.420 62.557 62.100 0.061 0.000 1.280 89 T CB 0.967 69.877 68.868 0.070 0.000 2.214 89 T HN -0.401 7.697 8.240 0.131 0.220 0.399 93 R N -1.078 119.515 120.500 0.154 0.000 3.296 93 R HA -0.326 nan 4.340 nan 0.000 0.488 93 R C 0.483 176.825 176.300 0.071 0.000 0.695 93 R CA 1.608 57.759 56.100 0.084 0.000 1.396 93 R CB -0.568 29.753 30.300 0.034 0.000 2.084 93 R HN 0.444 8.788 8.270 0.124 0.000 0.427 94 K N -1.540 118.916 120.400 0.094 0.000 2.168 94 K HA -0.091 nan 4.320 nan 0.000 0.201 94 K C -0.205 176.454 176.600 0.098 0.000 1.049 94 K CA 0.584 56.913 56.287 0.070 0.000 0.974 94 K CB 0.310 32.839 32.500 0.049 0.000 0.792 94 K HN 0.026 8.340 8.250 0.107 0.000 0.463 95 L N 0.524 121.836 121.223 0.148 0.000 2.477 95 L HA -0.153 nan 4.340 nan 0.000 0.272 95 L C -1.117 175.935 176.870 0.304 0.000 1.157 95 L CA 0.199 55.137 54.840 0.165 0.000 0.889 95 L CB 0.154 42.282 42.059 0.115 0.000 1.158 95 L HN -0.521 7.804 8.230 0.159 0.000 0.473 96 E N 4.099 124.424 120.200 0.208 0.000 2.238 96 E HA 0.433 nan 4.350 nan 0.000 0.267 96 E C -2.103 174.646 176.600 0.248 0.000 0.887 96 E CA -1.253 55.282 56.400 0.226 0.000 0.769 96 E CB 3.284 33.034 29.700 0.082 0.000 1.187 96 E HN -0.234 8.332 8.360 0.129 -0.128 0.416 97 A N 1.322 124.350 122.820 0.347 0.000 2.428 97 A HA 0.542 nan 4.320 nan 0.000 0.304 97 A C -2.916 174.880 177.584 0.352 0.000 1.085 97 A CA -0.107 52.111 52.037 0.301 0.000 0.605 97 A CB 1.826 20.972 19.000 0.243 0.000 1.393 97 A HN 0.215 8.582 8.150 0.362 0.000 0.541 98 L N -2.868 118.533 121.223 0.297 0.000 2.464 98 L HA 0.684 nan 4.340 nan 0.000 0.266 98 L C -2.004 175.009 176.870 0.238 0.000 0.965 98 L CA -0.665 54.329 54.840 0.257 0.000 0.833 98 L CB 4.049 46.188 42.059 0.134 0.000 1.296 98 L HN -0.231 8.156 8.230 0.261 0.000 0.405 99 L N 2.282 123.647 121.223 0.238 0.000 2.333 99 L HA 0.674 nan 4.340 nan 0.000 0.280 99 L C -1.874 175.078 176.870 0.137 0.000 1.004 99 L CA -1.042 53.913 54.840 0.191 0.000 0.820 99 L CB 2.553 44.686 42.059 0.124 0.000 1.247 99 L HN 1.039 9.326 8.230 0.283 0.112 0.416 100 A N 5.176 128.080 122.820 0.139 0.000 2.271 100 A HA 0.701 nan 4.320 nan 0.000 0.317 100 A C -1.973 175.643 177.584 0.054 0.000 1.245 100 A CA -1.253 50.830 52.037 0.076 0.000 0.857 100 A CB 1.111 20.149 19.000 0.064 0.000 1.175 100 A HN 1.127 9.289 8.150 0.200 0.108 0.512 101 V N 2.426 122.343 119.914 0.006 0.000 2.876 101 V HA 0.845 nan 4.120 nan 0.000 0.312 101 V C -2.074 174.014 176.094 -0.009 0.000 1.085 101 V CA -1.439 60.844 62.300 -0.029 0.000 0.945 101 V CB 3.775 35.526 31.823 -0.119 0.000 1.017 101 V HN 0.244 8.438 8.190 0.007 0.000 0.428 102 A N 2.140 124.952 122.820 -0.014 0.000 2.586 102 A HA 0.917 nan 4.320 nan 0.000 0.290 102 A C -3.110 174.445 177.584 -0.048 0.000 1.086 102 A CA -0.513 51.510 52.037 -0.023 0.000 0.665 102 A CB 3.123 22.102 19.000 -0.036 0.000 1.279 102 A HN 0.796 8.932 8.150 -0.023 0.000 0.423 103 D N -1.917 118.429 120.400 -0.091 0.000 3.024 103 D HA 0.097 nan 4.640 nan 0.000 0.354 103 D C -0.337 175.814 176.300 -0.249 0.000 1.431 103 D CA -0.430 53.479 54.000 -0.151 0.000 0.842 103 D CB 0.432 41.193 40.800 -0.065 0.000 1.437 103 D HN 0.055 8.374 8.370 -0.085 0.000 0.507 104 E N -0.856 119.177 120.200 -0.278 0.000 2.097 104 E HA -0.423 nan 4.350 nan 0.000 0.196 104 E C 0.312 176.902 176.600 -0.017 0.000 1.000 104 E CA 2.342 58.595 56.400 -0.245 0.000 0.804 104 E CB 0.055 29.765 29.700 0.017 0.000 0.740 104 E HN 0.532 8.767 8.360 -0.209 0.000 0.454 110 S N -1.730 113.985 115.700 0.026 0.000 2.536 110 S HA 0.978 nan 4.470 nan 0.000 0.287 110 S C -0.925 173.691 174.600 0.027 0.000 1.101 110 S CA -0.443 57.768 58.200 0.019 0.000 0.950 110 S CB 2.897 66.104 63.200 0.012 0.000 1.056 110 S HN 0.017 8.491 8.310 0.032 -0.145 0.481 111 L N -1.556 119.681 121.223 0.023 0.000 2.592 111 L HA 0.425 nan 4.340 nan 0.000 0.258 111 L C -1.402 175.483 176.870 0.024 0.000 0.926 111 L CA -0.163 54.693 54.840 0.026 0.000 0.885 111 L CB 2.324 44.404 42.059 0.035 0.000 1.380 111 L HN 1.044 9.174 8.230 0.016 0.109 0.415 112 I N 2.241 122.830 120.570 0.032 0.000 2.474 112 I HA 0.342 nan 4.170 nan 0.000 0.287 112 I C -0.965 175.187 176.117 0.059 0.000 1.048 112 I CA 0.680 62.007 61.300 0.045 0.000 1.383 112 I CB 1.267 39.288 38.000 0.033 0.000 1.412 112 I HN 0.748 8.880 8.210 0.028 0.095 0.531 113 I N 6.115 126.749 120.570 0.107 0.000 2.478 113 I HA 0.515 nan 4.170 nan 0.000 0.287 113 I C -1.456 174.794 176.117 0.221 0.000 1.042 113 I CA -1.403 60.002 61.300 0.175 0.000 1.067 113 I CB 2.247 40.391 38.000 0.240 0.000 1.233 113 I HN 0.831 9.015 8.210 0.124 0.101 0.431 114 T N 3.766 118.306 114.554 -0.022 0.000 2.945 114 T HA 0.665 nan 4.350 nan 0.000 0.286 114 T C 0.860 174.908 174.700 -1.087 0.000 1.025 114 T CA -2.646 59.271 62.100 -0.305 0.000 1.039 114 T CB 2.795 71.530 68.868 -0.221 0.000 1.068 114 T HN 0.403 8.624 8.240 -0.032 0.000 0.497 115 G N 3.078 110.919 108.800 -1.598 0.000 2.408 115 G HA2 -0.308 nan 3.960 nan 0.000 0.217 115 G HA3 -0.308 nan 3.960 nan 0.000 0.217 115 G C -0.491 173.720 174.900 -1.147 0.000 1.150 115 G CA 1.409 45.045 45.100 -2.440 0.000 0.776 115 G HN -0.042 7.693 8.290 -0.925 0.000 0.542 116 N N 0.579 118.900 118.700 -0.631 0.000 2.182 116 N HA -0.256 nan 4.740 nan 0.000 0.192 116 N C 0.099 175.439 175.510 -0.283 0.000 1.007 116 N CA 1.194 54.035 53.050 -0.348 0.000 0.873 116 N CB 0.499 38.845 38.487 -0.235 0.000 0.998 116 N HN -0.201 7.815 8.380 -0.582 0.015 0.436 117 G N -2.713 105.902 108.800 -0.309 0.000 2.768 117 G HA2 -0.307 nan 3.960 nan 0.000 0.666 117 G HA3 -0.307 nan 3.960 nan 0.000 0.666 117 G C -2.079 172.753 174.900 -0.112 0.000 1.162 117 G CA -0.234 44.767 45.100 -0.165 0.000 1.226 117 G HN -0.741 7.268 8.290 -0.416 0.031 0.535 118 D N 1.460 121.808 120.400 -0.087 0.000 2.521 118 D HA 0.010 nan 4.640 nan 0.000 0.195 118 D C -2.089 174.205 176.300 -0.010 0.000 1.286 118 D CA 0.341 54.311 54.000 -0.049 0.000 0.854 118 D CB 3.807 44.566 40.800 -0.068 0.000 1.723 118 D HN -0.197 8.122 8.370 -0.084 0.000 0.550 119 V N 2.899 122.820 119.914 0.012 0.000 2.417 119 V HA 0.748 nan 4.120 nan 0.000 0.291 119 V C -0.848 175.258 176.094 0.020 0.000 1.024 119 V CA -1.628 60.692 62.300 0.033 0.000 0.861 119 V CB 1.358 33.210 31.823 0.047 0.000 0.985 119 V HN 0.062 8.256 8.190 0.006 0.000 0.436 120 V N 6.842 126.769 119.914 0.022 0.000 2.760 120 V HA 0.401 nan 4.120 nan 0.000 0.309 120 V C -1.820 174.286 176.094 0.021 0.000 1.077 120 V CA -1.032 61.278 62.300 0.016 0.000 0.910 120 V CB 4.080 35.908 31.823 0.008 0.000 1.008 120 V HN 1.027 9.127 8.190 0.029 0.107 0.424 121 Q N 5.326 125.138 119.800 0.020 0.000 2.331 121 Q HA 0.522 nan 4.340 nan 0.000 0.257 121 Q C -1.636 174.375 176.000 0.017 0.000 0.957 121 Q CA -2.654 53.163 55.803 0.023 0.000 0.923 121 Q CB -0.328 28.426 28.738 0.027 0.000 1.212 121 Q HN 0.262 8.543 8.270 0.018 0.000 0.443 122 P HA -0.028 nan 4.420 nan 0.000 0.274 122 P C 0.275 177.583 177.300 0.012 0.000 1.264 122 P CA -0.728 62.379 63.100 0.012 0.000 0.795 122 P CB 0.793 32.500 31.700 0.012 0.000 1.064 123 E N -2.479 117.727 120.200 0.009 0.000 2.418 123 E HA -0.217 nan 4.350 nan 0.000 0.197 123 E C -0.656 175.952 176.600 0.013 0.000 1.026 123 E CA 1.597 58.003 56.400 0.009 0.000 0.862 123 E CB 0.318 30.021 29.700 0.005 0.000 0.799 123 E HN 0.339 8.703 8.360 0.006 0.000 0.518 124 L N -3.837 117.397 121.223 0.018 0.000 1.872 124 L HA -0.308 nan 4.340 nan 0.000 0.680 124 L C -1.962 174.914 176.870 0.011 0.000 1.061 124 L CA 0.142 54.990 54.840 0.014 0.000 1.398 124 L CB -1.003 41.064 42.059 0.012 0.000 2.202 124 L HN -0.501 7.931 8.230 0.017 -0.192 1.010 125 I N 4.527 125.104 120.570 0.012 0.000 2.325 125 I HA 0.120 nan 4.170 nan 0.000 0.291 125 I C -1.615 174.509 176.117 0.012 0.000 1.019 125 I CA -0.295 61.013 61.300 0.013 0.000 1.302 125 I CB 0.857 38.867 38.000 0.017 0.000 1.401 125 I HN -0.457 7.760 8.210 0.012 0.000 0.485 126 A N 7.659 130.485 122.820 0.011 0.000 2.357 126 A HA 0.707 nan 4.320 nan 0.000 0.295 126 A C -1.665 175.928 177.584 0.014 0.000 1.121 126 A CA -0.899 51.145 52.037 0.013 0.000 0.742 126 A CB 1.356 20.362 19.000 0.010 0.000 1.181 126 A HN 0.142 8.297 8.150 0.009 0.000 0.454 127 I N -1.727 118.857 120.570 0.022 0.000 3.343 127 I HA 0.608 nan 4.170 nan 0.000 0.315 127 I C -1.234 174.906 176.117 0.037 0.000 1.153 127 I CA -1.861 59.455 61.300 0.026 0.000 0.952 127 I CB 3.185 41.203 38.000 0.030 0.000 1.287 127 I HN 0.536 8.760 8.210 0.023 0.000 0.472 128 G N -1.370 107.455 108.800 0.042 0.000 2.746 128 G HA2 -0.309 nan 3.960 nan 0.000 0.685 128 G HA3 -0.309 nan 3.960 nan 0.000 0.685 128 G C 0.780 175.735 174.900 0.092 0.000 1.350 128 G CA -0.001 45.133 45.100 0.058 0.000 0.837 128 G HN -0.010 8.303 8.290 0.037 0.000 0.564 129 S N 3.830 119.606 115.700 0.127 0.000 2.390 129 S HA -0.414 nan 4.470 nan 0.000 0.234 129 S C 1.455 176.210 174.600 0.258 0.000 1.063 129 S CA 3.121 61.443 58.200 0.204 0.000 1.108 129 S CB -0.175 63.206 63.200 0.302 0.000 0.975 129 S HN 0.211 8.587 8.310 0.110 0.000 0.442 130 G N -2.236 106.715 108.800 0.252 0.000 2.880 130 G HA2 0.199 nan 3.960 nan 0.000 0.209 130 G HA3 0.199 nan 3.960 nan 0.000 0.209 130 G C 0.722 175.803 174.900 0.302 0.000 1.157 130 G CA -0.518 44.836 45.100 0.423 0.000 0.779 130 G HN -0.631 7.767 8.290 0.181 0.000 0.539 131 G N 2.028 110.909 108.800 0.135 0.000 2.703 131 G HA2 -0.359 nan 3.960 nan 0.000 0.222 131 G HA3 -0.359 nan 3.960 nan 0.000 0.222 131 G C -1.382 173.523 174.900 0.009 0.000 1.183 131 G CA 3.227 48.361 45.100 0.058 0.000 0.775 131 G HN 0.223 8.384 8.290 0.127 0.204 0.615 132 P HA -0.222 nan 4.420 nan 0.000 0.214 132 P C 1.487 178.674 177.300 -0.189 0.000 1.163 132 P CA 3.251 66.221 63.100 -0.216 0.000 0.889 132 P CB -0.179 31.267 31.700 -0.424 0.000 0.790 133 Y N -2.766 117.535 120.300 0.003 0.000 2.030 133 Y HA -0.514 nan 4.550 nan 0.000 0.274 133 Y C 1.936 177.837 175.900 0.002 0.000 1.153 133 Y CA 3.499 61.600 58.100 0.001 0.000 1.115 133 Y CB -1.361 37.098 38.460 -0.002 0.000 0.969 133 Y HN -0.351 7.644 8.280 -0.348 0.076 0.488 134 A N -2.614 120.319 122.820 0.190 0.000 1.869 134 A HA -0.530 nan 4.320 nan 0.000 0.218 134 A C 1.942 179.559 177.584 0.055 0.000 1.203 134 A CA 3.124 55.220 52.037 0.098 0.000 0.638 134 A CB -1.084 17.961 19.000 0.075 0.000 0.831 134 A HN -0.146 8.153 8.150 0.247 0.000 0.450 135 Q N -0.530 119.290 119.800 0.034 0.000 2.103 135 Q HA -0.507 nan 4.340 nan 0.000 0.213 135 Q C 1.990 177.997 176.000 0.012 0.000 1.008 135 Q CA 3.240 59.050 55.803 0.011 0.000 0.879 135 Q CB -0.234 28.498 28.738 -0.010 0.000 0.946 135 Q HN 0.117 8.409 8.270 0.037 0.000 0.413 136 A N -1.320 121.508 122.820 0.013 0.000 1.842 136 A HA -0.463 nan 4.320 nan 0.000 0.217 136 A C 1.725 179.324 177.584 0.025 0.000 1.206 136 A CA 2.968 55.014 52.037 0.015 0.000 0.630 136 A CB -1.131 17.883 19.000 0.024 0.000 0.839 136 A HN -0.157 8.003 8.150 0.008 -0.005 0.447 137 A N -1.864 120.980 122.820 0.041 0.000 1.859 137 A HA -0.451 nan 4.320 nan 0.000 0.218 137 A C 1.840 179.436 177.584 0.021 0.000 1.209 137 A CA 2.919 54.977 52.037 0.034 0.000 0.639 137 A CB -0.844 18.183 19.000 0.043 0.000 0.835 137 A HN -0.258 7.926 8.150 0.058 0.000 0.450 138 A N -1.251 121.580 122.820 0.018 0.000 1.882 138 A HA -0.475 nan 4.320 nan 0.000 0.220 138 A C 1.788 179.377 177.584 0.009 0.000 1.253 138 A CA 3.135 55.177 52.037 0.009 0.000 0.664 138 A CB -0.959 18.046 19.000 0.008 0.000 0.838 138 A HN 0.316 8.381 8.150 0.025 0.100 0.460 139 R N -0.575 119.931 120.500 0.010 0.000 2.143 139 R HA -0.486 nan 4.340 nan 0.000 0.239 139 R C 1.971 178.276 176.300 0.008 0.000 1.126 139 R CA 2.821 58.926 56.100 0.008 0.000 0.927 139 R CB -0.560 29.743 30.300 0.006 0.000 0.860 139 R HN 0.380 8.542 8.270 0.011 0.114 0.433 140 A N -1.503 121.323 122.820 0.010 0.000 1.915 140 A HA -0.363 nan 4.320 nan 0.000 0.220 140 A C 2.325 179.914 177.584 0.008 0.000 1.198 140 A CA 3.041 55.083 52.037 0.009 0.000 0.647 140 A CB -0.856 18.151 19.000 0.013 0.000 0.825 140 A HN 0.314 8.363 8.150 0.011 0.108 0.456 141 L N -1.147 120.080 121.223 0.007 0.000 1.943 141 L HA -0.287 nan 4.340 nan 0.000 0.215 141 L C 2.252 179.125 176.870 0.005 0.000 1.074 141 L CA 2.462 57.305 54.840 0.005 0.000 0.759 141 L CB -1.308 40.753 42.059 0.002 0.000 0.888 141 L HN 0.076 8.229 8.230 0.009 0.082 0.433 142 L N -2.484 118.743 121.223 0.006 0.000 2.211 142 L HA -0.497 nan 4.340 nan 0.000 0.216 142 L C 2.237 179.112 176.870 0.008 0.000 1.092 142 L CA 2.997 57.842 54.840 0.008 0.000 0.767 142 L CB -0.439 41.626 42.059 0.010 0.000 0.894 142 L HN 0.103 8.336 8.230 0.006 0.000 0.437 143 E N -2.296 117.909 120.200 0.007 0.000 2.024 143 E HA -0.224 nan 4.350 nan 0.000 0.190 143 E C 1.784 178.388 176.600 0.006 0.000 0.974 143 E CA 2.267 58.671 56.400 0.007 0.000 0.810 143 E CB 0.265 29.968 29.700 0.006 0.000 0.775 143 E HN 0.228 8.442 8.360 0.007 0.150 0.453 144 N N -3.166 115.537 118.700 0.005 0.000 2.327 144 N HA 0.081 nan 4.740 nan 0.000 0.231 144 N C -0.914 174.599 175.510 0.003 0.000 1.130 144 N CA 0.626 53.679 53.050 0.004 0.000 0.845 144 N CB 1.088 39.577 38.487 0.004 0.000 1.073 144 N HN 0.051 8.434 8.380 0.006 0.000 0.496 145 T N -1.200 113.356 114.554 0.003 0.000 2.700 145 T HA 0.219 nan 4.350 nan 0.000 0.307 145 T C -1.840 172.862 174.700 0.002 0.000 1.580 145 T CA -0.584 61.517 62.100 0.002 0.000 0.992 145 T CB 1.357 70.225 68.868 0.001 0.000 1.577 145 T HN -0.287 7.883 8.240 0.004 0.072 0.496 146 E N 1.646 121.847 120.200 0.000 0.000 3.416 146 E HA 0.241 nan 4.350 nan 0.000 0.363 146 E C 0.008 176.605 176.600 -0.004 0.000 0.572 146 E CA 0.079 56.479 56.400 0.000 0.000 1.746 146 E CB 0.364 30.064 29.700 0.000 0.000 2.273 146 E HN 0.432 8.791 8.360 -0.001 0.000 0.514 151 A N 2.199 125.007 122.820 -0.020 0.000 1.892 151 A HA -0.373 nan 4.320 nan 0.000 0.218 151 A C 1.439 179.009 177.584 -0.023 0.000 1.188 151 A CA 2.799 54.839 52.037 0.005 0.000 0.631 151 A CB -0.426 18.607 19.000 0.054 0.000 0.822 151 A HN 0.713 8.850 8.150 -0.022 0.000 0.447 152 R N -0.928 119.545 120.500 -0.046 0.000 2.113 152 R HA -0.412 nan 4.340 nan 0.000 0.231 152 R C 1.978 178.240 176.300 -0.063 0.000 1.129 152 R CA 2.837 58.902 56.100 -0.058 0.000 0.915 152 R CB -0.863 29.392 30.300 -0.075 0.000 0.837 152 R HN -0.011 8.227 8.270 -0.062 -0.006 0.430 153 E N -0.635 119.529 120.200 -0.060 0.000 2.065 153 E HA -0.440 nan 4.350 nan 0.000 0.201 153 E C 2.721 179.291 176.600 -0.050 0.000 1.016 153 E CA 3.039 59.408 56.400 -0.052 0.000 0.818 153 E CB -0.329 29.346 29.700 -0.042 0.000 0.749 153 E HN -0.056 8.265 8.360 -0.065 0.000 0.453 154 I N -0.453 120.093 120.570 -0.039 0.000 2.069 154 I HA -0.604 nan 4.170 nan 0.000 0.237 154 I C 1.764 177.854 176.117 -0.044 0.000 1.053 154 I CA 3.789 65.070 61.300 -0.031 0.000 1.311 154 I CB -0.534 37.456 38.000 -0.017 0.000 1.030 154 I HN -0.014 8.174 8.210 -0.036 0.000 0.398 155 A N -1.222 121.567 122.820 -0.051 0.000 1.869 155 A HA -0.505 nan 4.320 nan 0.000 0.218 155 A C 1.655 179.161 177.584 -0.129 0.000 1.203 155 A CA 3.465 55.459 52.037 -0.071 0.000 0.638 155 A CB -1.373 17.586 19.000 -0.068 0.000 0.831 155 A HN 0.216 8.341 8.150 -0.042 0.000 0.450 156 E N -1.563 118.540 120.200 -0.161 0.000 2.048 156 E HA -0.465 nan 4.350 nan 0.000 0.202 156 E C 2.334 178.813 176.600 -0.201 0.000 1.021 156 E CA 3.162 59.403 56.400 -0.265 0.000 0.825 156 E CB -0.011 29.587 29.700 -0.170 0.000 0.756 156 E HN -0.036 8.251 8.360 -0.121 0.000 0.454 157 K N -1.455 118.889 120.400 -0.094 0.000 2.000 157 K HA -0.402 nan 4.320 nan 0.000 0.218 157 K C 2.382 178.972 176.600 -0.018 0.000 1.053 157 K CA 2.906 59.170 56.287 -0.037 0.000 0.946 157 K CB -0.477 32.010 32.500 -0.022 0.000 0.723 157 K HN 0.181 8.267 8.250 -0.084 0.114 0.446 158 A N -1.135 121.672 122.820 -0.023 0.000 1.851 158 A HA -0.206 nan 4.320 nan 0.000 0.216 158 A C 2.094 179.687 177.584 0.015 0.000 1.195 158 A CA 3.045 55.086 52.037 0.005 0.000 0.622 158 A CB -0.638 18.364 19.000 0.004 0.000 0.831 158 A HN 0.227 8.248 8.150 -0.037 0.107 0.444 159 L N -2.827 118.375 121.223 -0.034 0.000 2.263 159 L HA -0.378 nan 4.340 nan 0.000 0.216 159 L C 1.829 178.771 176.870 0.120 0.000 1.111 159 L CA 2.774 57.606 54.840 -0.014 0.000 0.773 159 L CB -0.331 41.643 42.059 -0.142 0.000 0.906 159 L HN 0.433 8.511 8.230 -0.076 0.107 0.439 160 D N -0.176 120.295 120.400 0.118 0.000 2.107 160 D HA -0.190 nan 4.640 nan 0.000 0.204 160 D C 2.576 179.032 176.300 0.258 0.000 0.978 160 D CA 3.509 57.713 54.000 0.340 0.000 0.852 160 D CB 0.369 41.310 40.800 0.235 0.000 1.008 160 D HN -0.429 7.776 8.370 0.003 0.167 0.458 161 I N 0.270 120.925 120.570 0.143 0.000 2.181 161 I HA -0.653 nan 4.170 nan 0.000 0.247 161 I C 1.702 177.849 176.117 0.049 0.000 1.081 161 I CA 3.425 64.783 61.300 0.097 0.000 1.340 161 I CB -0.347 37.691 38.000 0.064 0.000 1.036 161 I HN -0.271 8.003 8.210 0.107 0.000 0.417 162 A N -1.522 121.326 122.820 0.046 0.000 1.863 162 A HA -0.387 nan 4.320 nan 0.000 0.218 162 A C 2.042 179.553 177.584 -0.121 0.000 1.233 162 A CA 3.452 55.486 52.037 -0.006 0.000 0.655 162 A CB -1.301 17.729 19.000 0.050 0.000 0.839 162 A HN 0.573 8.759 8.150 0.072 0.007 0.454 163 G N -3.751 104.953 108.800 -0.159 0.000 2.479 163 G HA2 -0.269 nan 3.960 nan 0.000 0.220 163 G HA3 -0.269 nan 3.960 nan 0.000 0.220 163 G C 0.701 175.387 174.900 -0.357 0.000 1.115 163 G CA 1.555 46.417 45.100 -0.397 0.000 0.757 163 G HN -0.209 8.039 8.290 -0.070 0.000 0.560 164 D N 0.055 120.391 120.400 -0.106 0.000 2.269 164 D HA -0.059 nan 4.640 nan 0.000 0.208 164 D C 0.273 176.517 176.300 -0.092 0.000 0.963 164 D CA 1.982 55.995 54.000 0.021 0.000 0.864 164 D CB 0.335 41.200 40.800 0.109 0.000 0.936 164 D HN -0.211 7.962 8.370 -0.023 0.182 0.505 165 I N -2.009 118.445 120.570 -0.194 0.000 3.132 165 I HA 0.001 nan 4.170 nan 0.000 0.255 165 I C 0.085 175.963 176.117 -0.398 0.000 1.118 165 I CA 0.796 61.916 61.300 -0.300 0.000 1.463 165 I CB 1.892 39.645 38.000 -0.412 0.000 1.356 165 I HN -0.148 7.802 8.210 -0.192 0.145 0.463 166 C N 2.880 121.888 119.300 -0.487 0.000 2.520 166 C HA 0.039 nan 4.460 nan 0.000 0.369 166 C C 1.991 176.800 174.990 -0.302 0.000 1.244 166 C CA -0.286 58.478 59.018 -0.422 0.000 1.677 166 C CB -1.483 26.071 27.740 -0.310 0.000 2.324 166 C HN -0.012 7.939 8.230 -0.466 0.000 0.557 167 I N 7.492 127.849 120.570 -0.356 0.000 2.315 167 I HA -0.355 nan 4.170 nan 0.000 0.251 167 I C 0.276 176.314 176.117 -0.131 0.000 1.125 167 I CA 2.586 63.725 61.300 -0.268 0.000 1.392 167 I CB -0.932 36.888 38.000 -0.300 0.000 1.065 167 I HN 0.669 8.633 8.210 -0.410 0.000 0.424 168 Y N -3.585 116.681 120.300 -0.057 0.000 2.680 168 Y HA -0.081 nan 4.550 nan 0.000 0.303 168 Y C 0.435 176.309 175.900 -0.044 0.000 1.166 168 Y CA -0.473 57.606 58.100 -0.035 0.000 1.344 168 Y CB -1.406 37.048 38.460 -0.009 0.000 1.002 168 Y HN -0.675 7.301 8.280 -0.460 0.027 0.537 169 T N -0.090 114.481 114.554 0.029 0.000 2.859 169 T HA 0.164 nan 4.350 nan 0.000 0.281 169 T C -0.421 174.215 174.700 -0.107 0.000 1.005 169 T CA -0.313 61.772 62.100 -0.026 0.000 1.025 169 T CB 1.838 70.677 68.868 -0.049 0.000 0.977 169 T HN -0.210 7.812 8.240 -0.054 0.186 0.458 170 N N 5.196 123.868 118.700 -0.047 0.000 2.083 170 N HA -0.200 nan 4.740 nan 0.000 0.190 170 N C 0.031 175.528 175.510 -0.022 0.000 1.047 170 N CA 2.587 55.627 53.050 -0.016 0.000 0.845 170 N CB 0.722 39.264 38.487 0.092 0.000 1.025 170 N HN 0.256 8.964 8.380 0.003 -0.326 0.428 171 H N -7.550 111.510 119.070 -0.018 0.000 4.325 171 H HA -0.237 nan 4.556 nan 0.000 0.116 171 H C -1.453 173.566 175.328 -0.514 0.000 0.629 171 H CA 0.025 55.950 56.048 -0.205 0.000 1.152 171 H CB -0.377 29.323 29.762 -0.102 0.000 0.507 171 H HN -0.230 8.053 8.280 0.005 0.000 0.700 172 F N 3.052 122.875 119.950 -0.212 0.000 2.471 172 F HA -0.042 nan 4.527 nan 0.000 0.365 172 F C -1.394 174.309 175.800 -0.162 0.000 1.095 172 F CA -0.026 57.858 58.000 -0.193 0.000 1.174 172 F CB 0.299 39.264 39.000 -0.058 0.000 1.105 172 F HN -0.745 7.866 8.300 0.214 -0.183 0.535 173 H N 8.007 126.793 119.070 -0.473 0.000 2.640 173 H HA 0.194 nan 4.556 nan 0.000 0.297 173 H C -0.221 174.758 175.328 -0.581 0.000 1.073 173 H CA -1.178 54.617 56.048 -0.422 0.000 1.305 173 H CB -0.128 29.519 29.762 -0.192 0.000 1.404 173 H HN 0.205 8.148 8.280 -0.562 0.000 0.459 174 T N 7.381 121.733 114.554 -0.336 0.000 2.744 174 T HA 0.330 nan 4.350 nan 0.000 0.291 174 T C -1.416 173.229 174.700 -0.091 0.000 0.957 174 T CA 0.195 62.161 62.100 -0.224 0.000 1.002 174 T CB 0.372 69.188 68.868 -0.086 0.000 0.919 174 T HN 0.380 8.496 8.240 -0.208 0.000 0.468 175 I N 0.899 121.428 120.570 -0.068 0.000 2.828 175 I HA 0.820 nan 4.170 nan 0.000 0.302 175 I C -1.815 174.288 176.117 -0.024 0.000 1.101 175 I CA -2.069 59.204 61.300 -0.045 0.000 1.031 175 I CB 3.655 41.621 38.000 -0.056 0.000 1.231 175 I HN 0.084 8.251 8.210 -0.070 0.000 0.427 176 E N 1.513 121.701 120.200 -0.019 0.000 2.287 176 E HA 0.373 nan 4.350 nan 0.000 0.274 176 E C -2.255 174.339 176.600 -0.010 0.000 0.896 176 E CA -0.833 55.560 56.400 -0.012 0.000 0.788 176 E CB 3.839 33.531 29.700 -0.013 0.000 1.244 176 E HN 0.412 8.758 8.360 -0.023 0.000 0.408 177 E N 2.284 122.486 120.200 0.003 0.000 2.272 177 E HA 0.843 nan 4.350 nan 0.000 0.269 177 E C -1.371 175.250 176.600 0.035 0.000 0.877 177 E CA -1.441 54.972 56.400 0.022 0.000 0.755 177 E CB 2.446 32.172 29.700 0.044 0.000 1.192 177 E HN 0.105 8.469 8.360 0.007 0.000 0.422 178 L N 0.715 121.950 121.223 0.020 0.000 2.381 178 L HA 0.598 nan 4.340 nan 0.000 0.274 178 L C -1.020 175.877 176.870 0.045 0.000 0.988 178 L CA -0.925 53.920 54.840 0.009 0.000 0.824 178 L CB 1.775 43.797 42.059 -0.061 0.000 1.263 178 L HN 0.441 8.671 8.230 0.001 0.000 0.410 179 S N 4.531 120.292 115.700 0.102 0.000 2.672 179 S HA 0.541 nan 4.470 nan 0.000 0.276 179 S C -0.762 173.971 174.600 0.220 0.000 1.207 179 S CA 0.245 58.482 58.200 0.062 0.000 1.002 179 S CB 1.030 64.203 63.200 -0.044 0.000 0.998 179 S HN 0.321 8.687 8.310 0.093 0.000 0.542 180 Y N -3.914 116.268 120.300 -0.197 0.000 2.922 180 Y HA 0.306 nan 4.550 nan 0.000 0.294 180 Y C -0.844 174.994 175.900 -0.104 0.000 0.979 180 Y CA -0.237 57.795 58.100 -0.113 0.000 1.228 180 Y CB 0.634 39.048 38.460 -0.077 0.000 1.425 180 Y HN 0.255 8.581 8.280 0.077 0.000 0.588 181 K N -0.646 119.532 120.400 -0.369 0.000 3.487 181 K HA -0.016 nan 4.320 nan 0.000 0.121 181 K C -0.961 175.457 176.600 -0.303 0.000 0.968 181 K CA 0.720 56.810 56.287 -0.328 0.000 0.907 181 K CB 0.088 32.331 32.500 -0.427 0.000 0.678 181 K HN -0.334 7.690 8.250 -0.377 0.000 0.367 182 A N -0.961 121.696 122.820 -0.272 0.000 2.568 182 A HA -0.259 nan 4.320 nan 0.000 0.273 182 A C -0.533 177.003 177.584 -0.080 0.000 0.978 182 A CA 1.474 53.399 52.037 -0.187 0.000 0.946 182 A CB -0.176 18.796 19.000 -0.047 0.000 0.842 182 A HN 0.072 8.074 8.150 -0.248 0.000 0.484 183 E N 3.802 123.970 120.200 -0.054 0.000 4.111 183 E HA 0.209 nan 4.350 nan 0.000 0.312 183 E C -1.289 175.323 176.600 0.020 0.000 1.208 183 E CA -0.320 56.063 56.400 -0.028 0.000 1.785 183 E CB 1.527 31.204 29.700 -0.039 0.000 1.660 183 E HN 0.514 8.932 8.360 -0.058 -0.092 0.734 184 F N -6.366 113.592 119.950 0.014 0.000 2.940 184 F HA 0.251 nan 4.527 nan 0.000 0.334 184 F C -1.984 173.821 175.800 0.008 0.000 1.129 184 F CA -0.099 57.913 58.000 0.019 0.000 0.893 184 F CB 0.389 39.400 39.000 0.018 0.000 1.363 184 F HN -0.315 7.985 8.300 0.001 0.000 0.452 185 H N -0.794 118.281 119.070 0.007 0.000 2.941 185 H HA 0.137 nan 4.556 nan 0.000 0.291 185 H C -2.493 172.836 175.328 0.003 0.000 1.361 185 H CA 0.002 56.052 56.048 0.003 0.000 1.606 185 H CB 0.702 30.467 29.762 0.004 0.000 1.848 185 H HN 0.207 8.492 8.280 0.010 0.000 0.601 186 H N -0.060 119.011 119.070 0.002 0.000 2.463 186 H HA 0.387 nan 4.556 nan 0.000 0.332 186 H C -0.560 174.768 175.328 0.000 0.000 1.127 186 H CA -0.210 55.838 56.048 0.001 0.000 1.238 186 H CB 0.780 30.542 29.762 0.001 0.000 1.478 186 H HN 0.002 8.283 8.280 0.001 0.000 0.499 187 H N 0.085 119.155 119.070 -0.000 0.000 2.792 187 H HA 0.369 nan 4.556 nan 0.000 0.298 187 H C -1.329 173.998 175.328 -0.001 0.000 1.042 187 H CA 0.083 56.130 56.048 -0.000 0.000 1.300 187 H CB -0.765 28.997 29.762 -0.000 0.000 1.431 187 H HN 0.509 8.789 8.280 -0.000 0.000 0.496 188 H N 0.000 119.070 119.070 -0.001 0.000 2.539 188 H HA 0.000 nan 4.556 nan 0.000 0.296 188 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 188 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 188 H HN 0.000 8.279 8.280 -0.001 0.000 0.496