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 1uyy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 6.382 126.286 119.914 -0.017 0.000 2.488 2 V HA 0.222 4.339 4.120 -0.005 0.000 0.277 2 V C 1.085 177.174 176.094 -0.007 0.000 1.046 2 V CA -0.367 61.917 62.300 -0.027 0.000 0.986 2 V CB 0.893 32.682 31.823 -0.057 0.000 0.989 2 V HN 0.875 nan 8.190 nan 0.000 0.475 3 I N 3.185 123.757 120.570 0.003 0.000 2.429 3 I HA 0.281 4.448 4.170 -0.005 0.000 0.247 3 I C 0.980 177.097 176.117 -0.000 0.000 1.099 3 I CA 1.120 62.429 61.300 0.015 0.000 1.422 3 I CB -0.261 37.751 38.000 0.020 0.000 1.112 3 I HN 0.718 nan 8.210 nan 0.000 0.430 4 A N -0.018 122.788 122.820 -0.025 0.000 2.566 4 A HA 0.632 4.949 4.320 -0.005 0.000 0.297 4 A C -0.667 176.873 177.584 -0.074 0.000 1.059 4 A CA -0.349 51.672 52.037 -0.026 0.000 0.691 4 A CB 0.981 19.997 19.000 0.026 0.000 1.282 4 A HN 0.058 nan 8.150 nan 0.000 0.401 5 T N 2.046 116.546 114.554 -0.090 0.000 2.797 5 T HA 0.657 5.004 4.350 -0.005 0.000 0.279 5 T C -0.509 174.137 174.700 -0.090 0.000 0.991 5 T CA -0.012 62.006 62.100 -0.137 0.000 0.979 5 T CB 0.540 69.272 68.868 -0.226 0.000 0.943 5 T HN 0.446 nan 8.240 nan 0.000 0.444 6 I N 3.171 123.700 120.570 -0.068 0.000 2.439 6 I HA 0.237 4.404 4.170 -0.005 0.000 0.285 6 I C -0.124 176.001 176.117 0.013 0.000 1.021 6 I CA -1.038 60.219 61.300 -0.071 0.000 1.091 6 I CB 1.824 39.694 38.000 -0.217 0.000 1.242 6 I HN 0.310 nan 8.210 nan 0.000 0.439 7 Q N 3.811 123.644 119.800 0.055 0.000 2.313 7 Q HA 0.212 4.549 4.340 -0.005 0.000 0.266 7 Q C 1.034 177.147 176.000 0.188 0.000 0.989 7 Q CA -0.018 55.870 55.803 0.142 0.000 0.890 7 Q CB 1.605 30.398 28.738 0.093 0.000 1.200 7 Q HN 0.867 nan 8.270 nan 0.000 0.396 8 A N 3.674 126.645 122.820 0.252 0.000 1.972 8 A HA -0.196 4.121 4.320 -0.005 0.000 0.219 8 A C 1.589 179.442 177.584 0.448 0.000 1.169 8 A CA 1.650 53.916 52.037 0.382 0.000 0.635 8 A CB -0.181 19.028 19.000 0.348 0.000 0.810 8 A HN 0.779 nan 8.150 nan 0.000 0.446 9 E N 0.212 120.555 120.200 0.237 0.000 2.418 9 E HA -0.129 4.218 4.350 -0.005 0.000 0.197 9 E C -0.514 175.936 176.600 -0.250 0.000 1.026 9 E CA 0.813 57.241 56.400 0.046 0.000 0.862 9 E CB -0.410 29.314 29.700 0.040 0.000 0.799 9 E HN 0.425 nan 8.360 nan 0.000 0.518 10 D N 2.247 122.660 120.400 0.022 0.000 2.881 10 D HA 0.068 4.705 4.640 -0.005 0.000 0.240 10 D C -0.396 176.002 176.300 0.164 0.000 1.249 10 D CA -0.064 53.951 54.000 0.026 0.000 0.839 10 D CB -0.693 40.172 40.800 0.109 0.000 1.042 10 D HN 0.452 nan 8.370 nan 0.000 0.475 11 H N -1.991 117.201 119.070 0.204 0.000 2.582 11 H HA 0.322 4.877 4.556 -0.002 0.000 0.345 11 H C 1.308 176.628 175.328 -0.014 0.000 1.104 11 H CA -0.763 55.230 56.048 -0.092 0.000 1.390 11 H CB 0.841 30.429 29.762 -0.291 0.000 1.461 11 H HN -0.188 nan 8.280 nan 0.000 0.551 12 S N 1.245 117.020 115.700 0.125 0.000 2.436 12 S HA 0.009 4.476 4.470 -0.005 0.000 0.228 12 S C 0.180 174.865 174.600 0.143 0.000 1.014 12 S CA 0.251 58.526 58.200 0.124 0.000 0.950 12 S CB -0.078 63.185 63.200 0.105 0.000 0.784 12 S HN 0.704 nan 8.310 nan 0.000 0.504 13 Q N 0.128 120.014 119.800 0.144 0.000 2.462 13 Q HA 0.696 5.033 4.340 -0.005 0.000 0.285 13 Q C -1.273 174.663 176.000 -0.105 0.000 1.035 13 Q CA -0.721 55.146 55.803 0.106 0.000 0.799 13 Q CB 2.156 31.056 28.738 0.270 0.000 1.452 13 Q HN 0.500 nan 8.270 nan 0.000 0.404 14 Q N -1.181 118.334 119.800 -0.475 0.000 2.685 14 Q HA 0.860 5.197 4.340 -0.005 0.000 0.301 14 Q C -1.535 173.702 176.000 -1.272 0.000 0.924 14 Q CA -0.823 54.398 55.803 -0.971 0.000 0.755 14 Q CB 1.785 29.935 28.738 -0.981 0.000 1.470 14 Q HN 0.370 nan 8.270 nan 0.000 0.434 15 S N -0.977 113.858 115.700 -1.442 0.000 2.619 15 S HA 0.651 5.118 4.470 -0.005 0.000 0.280 15 S C 0.246 174.483 174.600 -0.604 0.000 1.150 15 S CA 0.365 57.964 58.200 -1.001 0.000 0.978 15 S CB 0.826 63.310 63.200 -1.194 0.000 1.041 15 S HN 1.873 nan 8.310 nan 0.000 0.485 16 G N 2.787 111.362 108.800 -0.375 0.000 2.176 16 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.253 16 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.253 16 G C 0.279 175.059 174.900 -0.200 0.000 0.979 16 G CA 0.691 45.647 45.100 -0.240 0.000 0.641 16 G HN 1.508 nan 8.290 nan 0.000 0.530 17 T N -2.556 111.858 114.554 -0.232 0.000 2.952 17 T HA 0.719 5.066 4.350 -0.005 0.000 0.286 17 T C -0.357 174.273 174.700 -0.116 0.000 1.024 17 T CA 0.071 62.075 62.100 -0.160 0.000 1.029 17 T CB 2.517 71.278 68.868 -0.179 0.000 1.094 17 T HN 0.541 nan 8.240 nan 0.000 0.515 18 Q N 0.450 120.227 119.800 -0.039 0.000 2.337 18 Q HA 0.363 4.699 4.340 -0.005 0.000 0.266 18 Q C -0.841 175.186 176.000 0.045 0.000 1.023 18 Q CA -0.748 55.043 55.803 -0.020 0.000 0.829 18 Q CB 1.931 30.643 28.738 -0.043 0.000 1.306 18 Q HN 0.781 nan 8.270 nan 0.000 0.449 19 Q N 2.777 122.607 119.800 0.049 0.000 2.261 19 Q HA 0.208 4.545 4.340 -0.005 0.000 0.252 19 Q C -1.177 174.861 176.000 0.063 0.000 0.915 19 Q CA -0.023 55.827 55.803 0.077 0.000 0.915 19 Q CB 0.832 29.615 28.738 0.074 0.000 1.204 19 Q HN 0.749 nan 8.270 nan 0.000 0.421 20 E N 1.577 121.826 120.200 0.081 0.000 2.433 20 E HA 0.386 4.733 4.350 -0.005 0.000 0.278 20 E C -1.256 175.394 176.600 0.084 0.000 0.976 20 E CA -0.958 55.489 56.400 0.077 0.000 0.793 20 E CB 1.128 30.882 29.700 0.090 0.000 1.311 20 E HN 0.349 nan 8.360 nan 0.000 0.460 21 T N 1.449 116.048 114.554 0.075 0.000 2.916 21 T HA 0.177 4.524 4.350 -0.005 0.000 0.303 21 T C -0.182 174.584 174.700 0.110 0.000 1.025 21 T CA 0.206 62.350 62.100 0.074 0.000 1.142 21 T CB 0.972 69.876 68.868 0.061 0.000 0.947 21 T HN 0.449 nan 8.240 nan 0.000 0.544 22 T N 1.044 115.654 114.554 0.094 0.000 2.895 22 T HA 0.433 4.780 4.350 -0.005 0.000 0.283 22 T C 1.187 175.942 174.700 0.092 0.000 1.014 22 T CA -0.702 61.474 62.100 0.126 0.000 1.037 22 T CB 0.889 69.751 68.868 -0.010 0.000 1.006 22 T HN 0.683 nan 8.240 nan 0.000 0.468 23 T N 0.564 115.217 114.554 0.166 0.000 3.145 23 T HA 0.231 4.578 4.350 -0.005 0.000 0.255 23 T C 0.428 175.188 174.700 0.099 0.000 1.039 23 T CA -0.509 61.669 62.100 0.129 0.000 0.928 23 T CB -0.104 68.861 68.868 0.161 0.000 1.029 23 T HN 0.526 nan 8.240 nan 0.000 0.554 24 D N 2.665 123.039 120.400 -0.043 0.000 2.362 24 D HA 0.097 4.734 4.640 -0.005 0.000 0.238 24 D C 0.037 176.287 176.300 -0.084 0.000 1.212 24 D CA 0.317 54.187 54.000 -0.216 0.000 0.902 24 D CB 0.765 41.020 40.800 -0.908 0.000 1.180 24 D HN 0.137 nan 8.370 nan 0.000 0.445 25 T N 1.464 116.001 114.554 -0.028 0.000 2.866 25 T HA 0.391 4.738 4.350 -0.005 0.000 0.293 25 T C 1.218 175.917 174.700 -0.002 0.000 1.005 25 T CA 0.785 62.891 62.100 0.010 0.000 1.162 25 T CB 0.254 69.149 68.868 0.044 0.000 0.968 25 T HN 0.625 nan 8.240 nan 0.000 0.530 26 G N 2.136 110.933 108.800 -0.005 0.000 2.213 26 G HA2 0.034 3.991 3.960 -0.005 0.000 0.236 26 G HA3 0.034 3.991 3.960 -0.005 0.000 0.236 26 G C 0.853 175.743 174.900 -0.016 0.000 0.991 26 G CA 0.225 45.316 45.100 -0.015 0.000 0.629 26 G HN 1.719 nan 8.290 nan 0.000 0.517 27 G N -0.321 108.468 108.800 -0.019 0.000 2.574 27 G HA2 0.339 4.296 3.960 -0.005 0.000 0.282 27 G HA3 0.339 4.296 3.960 -0.005 0.000 0.282 27 G C 1.391 176.281 174.900 -0.017 0.000 1.257 27 G CA 1.944 47.036 45.100 -0.013 0.000 0.956 27 G HN 2.798 nan 8.290 nan 0.000 0.560 28 G N -1.633 107.166 108.800 -0.001 0.000 2.503 28 G HA2 0.232 4.189 3.960 -0.005 0.000 0.235 28 G HA3 0.232 4.189 3.960 -0.005 0.000 0.235 28 G C -0.226 174.684 174.900 0.016 0.000 1.179 28 G CA 1.011 46.114 45.100 0.006 0.000 0.944 28 G HN 1.539 nan 8.290 nan 0.000 0.580 29 K N 1.065 121.479 120.400 0.024 0.000 2.385 29 K HA 0.621 4.938 4.320 -0.005 0.000 0.248 29 K C -0.083 176.549 176.600 0.053 0.000 0.955 29 K CA -0.374 55.940 56.287 0.045 0.000 0.816 29 K CB 1.938 34.469 32.500 0.051 0.000 1.250 29 K HN 1.062 nan 8.250 nan 0.000 0.434 30 N N -2.098 116.660 118.700 0.097 0.000 2.380 30 N HA 0.463 5.199 4.740 -0.005 0.000 0.290 30 N C -1.098 174.512 175.510 0.167 0.000 1.236 30 N CA -0.875 52.264 53.050 0.149 0.000 0.780 30 N CB 1.190 39.835 38.487 0.263 0.000 1.438 30 N HN 0.083 nan 8.380 nan 0.000 0.491 31 V N -0.010 120.015 119.914 0.185 0.000 2.509 31 V HA 0.769 4.886 4.120 -0.005 0.000 0.284 31 V C 0.852 176.980 176.094 0.057 0.000 1.047 31 V CA 0.064 62.441 62.300 0.128 0.000 0.952 31 V CB 0.512 32.419 31.823 0.140 0.000 0.988 31 V HN 0.947 nan 8.190 nan 0.000 0.469 32 G N 1.777 110.578 108.800 0.001 0.000 3.022 32 G HA2 0.522 4.479 3.960 -0.005 0.000 0.284 32 G HA3 0.522 4.479 3.960 -0.005 0.000 0.284 32 G C -0.987 173.864 174.900 -0.083 0.000 1.375 32 G CA -0.819 44.214 45.100 -0.112 0.000 0.902 32 G HN 0.547 nan 8.290 nan 0.000 0.538 33 Y N -1.277 118.830 120.300 -0.323 0.000 3.037 33 Y HA -0.185 4.362 4.550 -0.006 0.000 0.204 33 Y C 0.634 176.371 175.900 -0.272 0.000 1.275 33 Y CA 0.240 58.165 58.100 -0.292 0.000 1.066 33 Y CB -1.620 36.701 38.460 -0.230 0.000 1.305 33 Y HN 0.304 nan 8.280 nan 0.000 0.499 34 I N 1.438 121.840 120.570 -0.281 0.000 2.342 34 I HA 0.237 4.404 4.170 -0.005 0.000 0.291 34 I C 0.182 176.167 176.117 -0.220 0.000 1.010 34 I CA -0.164 60.926 61.300 -0.349 0.000 1.308 34 I CB 1.005 38.532 38.000 -0.788 0.000 1.400 34 I HN 0.167 nan 8.210 nan 0.000 0.488 35 D N 4.203 124.536 120.400 -0.112 0.000 2.419 35 D HA 0.536 5.173 4.640 -0.005 0.000 0.234 35 D C -0.253 176.064 176.300 0.029 0.000 1.014 35 D CA -0.516 53.471 54.000 -0.022 0.000 0.919 35 D CB 1.505 42.300 40.800 -0.008 0.000 1.366 35 D HN 0.606 nan 8.370 nan 0.000 0.490 36 A N 0.563 123.426 122.820 0.072 0.000 2.566 36 A HA 0.428 4.745 4.320 -0.005 0.000 0.245 36 A C 1.458 179.095 177.584 0.088 0.000 1.056 36 A CA 0.923 53.020 52.037 0.099 0.000 0.757 36 A CB -0.786 18.267 19.000 0.088 0.000 0.979 36 A HN 0.994 nan 8.150 nan 0.000 0.508 37 G N 2.238 111.111 108.800 0.121 0.000 2.234 37 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.235 37 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.235 37 G C 0.018 175.032 174.900 0.191 0.000 0.997 37 G CA 0.273 45.461 45.100 0.146 0.000 0.623 37 G HN 0.815 nan 8.290 nan 0.000 0.514 38 D N 0.794 121.255 120.400 0.101 0.000 2.368 38 D HA 0.551 5.188 4.640 -0.005 0.000 0.240 38 D C 0.901 177.295 176.300 0.156 0.000 1.169 38 D CA 0.865 54.865 54.000 0.001 0.000 0.906 38 D CB 0.354 41.096 40.800 -0.097 0.000 1.187 38 D HN 0.644 nan 8.370 nan 0.000 0.435 39 W N -0.146 121.142 121.300 -0.018 0.000 3.074 39 W HA 0.597 5.253 4.660 -0.007 0.000 0.332 39 W C -2.170 174.319 176.519 -0.050 0.000 1.253 39 W CA -0.909 56.441 57.345 0.009 0.000 1.180 39 W CB 0.454 29.926 29.460 0.020 0.000 1.445 39 W HN 0.107 nan 8.180 nan 0.000 0.573 40 L N 2.522 123.984 121.223 0.398 0.000 2.410 40 L HA 0.496 4.833 4.340 -0.005 0.000 0.270 40 L C -0.141 176.837 176.870 0.180 0.000 0.983 40 L CA -0.604 54.317 54.840 0.135 0.000 0.822 40 L CB 2.035 44.190 42.059 0.160 0.000 1.285 40 L HN 0.461 nan 8.230 nan 0.000 0.409 41 S N 1.099 116.798 115.700 -0.002 0.000 2.500 41 S HA 0.584 5.051 4.470 -0.005 0.000 0.301 41 S C -0.756 173.625 174.600 -0.365 0.000 1.092 41 S CA -0.316 57.870 58.200 -0.024 0.000 1.030 41 S CB 0.761 64.072 63.200 0.185 0.000 1.031 41 S HN 0.474 nan 8.310 nan 0.000 0.483 42 Y N 2.922 123.391 120.300 0.283 0.000 2.734 42 Y HA 0.402 4.948 4.550 -0.007 0.000 0.278 42 Y C 1.641 177.645 175.900 0.174 0.000 1.108 42 Y CA -0.235 58.014 58.100 0.249 0.000 1.211 42 Y CB -0.086 38.555 38.460 0.303 0.000 1.182 42 Y HN 0.807 nan 8.280 nan 0.000 0.547 43 A N 0.201 123.128 122.820 0.177 0.000 2.019 43 A HA -0.089 4.228 4.320 -0.005 0.000 0.219 43 A C 2.427 180.068 177.584 0.094 0.000 1.164 43 A CA 1.744 53.844 52.037 0.105 0.000 0.644 43 A CB -0.899 18.136 19.000 0.058 0.000 0.805 43 A HN 0.589 nan 8.150 nan 0.000 0.449 44 G N -0.661 108.207 108.800 0.114 0.000 2.534 44 G HA2 0.089 4.046 3.960 -0.005 0.000 0.217 44 G HA3 0.089 4.046 3.960 -0.005 0.000 0.217 44 G C 0.837 175.795 174.900 0.097 0.000 1.128 44 G CA 1.382 46.538 45.100 0.093 0.000 0.784 44 G HN 0.772 nan 8.290 nan 0.000 0.542 45 T N -0.187 114.449 114.554 0.137 0.000 3.327 45 T HA 0.548 4.895 4.350 -0.005 0.000 0.373 45 T C -2.988 171.786 174.700 0.122 0.000 1.589 45 T CA -1.921 60.255 62.100 0.127 0.000 1.497 45 T CB 2.013 70.975 68.868 0.157 0.000 1.032 45 T HN -0.140 nan 8.240 nan 0.000 0.640 46 P HA 0.298 nan 4.420 nan 0.000 0.266 46 P C -0.529 176.799 177.300 0.047 0.000 1.195 46 P CA -0.397 62.719 63.100 0.026 0.000 0.768 46 P CB 0.722 32.415 31.700 -0.012 0.000 0.838 47 V N 3.473 123.413 119.914 0.044 0.000 2.555 47 V HA 0.289 4.406 4.120 -0.005 0.000 0.302 47 V C 0.316 176.455 176.094 0.075 0.000 1.038 47 V CA -0.769 61.595 62.300 0.106 0.000 0.887 47 V CB 1.693 33.685 31.823 0.283 0.000 0.991 47 V HN 0.581 nan 8.190 nan 0.000 0.434 48 N N 4.453 123.192 118.700 0.064 0.000 2.472 48 N HA 0.278 5.015 4.740 -0.005 0.000 0.277 48 N C -1.207 174.330 175.510 0.046 0.000 1.081 48 N CA -0.506 52.575 53.050 0.053 0.000 0.973 48 N CB 1.058 39.565 38.487 0.034 0.000 1.105 48 N HN 0.426 nan 8.380 nan 0.000 0.470 49 I N 6.163 126.763 120.570 0.050 0.000 2.312 49 I HA 0.249 4.416 4.170 -0.005 0.000 0.290 49 I C -1.286 174.852 176.117 0.036 0.000 1.008 49 I CA -2.360 58.907 61.300 -0.055 0.000 1.226 49 I CB 1.246 39.137 38.000 -0.181 0.000 1.371 49 I HN 0.460 nan 8.210 nan 0.000 0.468 50 P HA -0.042 nan 4.420 nan 0.000 0.222 50 P C 0.071 177.441 177.300 0.117 0.000 1.153 50 P CA 0.831 63.990 63.100 0.098 0.000 0.798 50 P CB 0.517 32.283 31.700 0.110 0.000 0.796 51 S N -2.491 113.314 115.700 0.175 0.000 2.537 51 S HA 0.430 4.897 4.470 -0.005 0.000 0.270 51 S C -0.540 174.188 174.600 0.214 0.000 1.142 51 S CA -0.719 57.577 58.200 0.159 0.000 0.870 51 S CB 1.201 64.480 63.200 0.131 0.000 1.112 51 S HN -0.120 nan 8.310 nan 0.000 0.466 52 S N 1.187 116.979 115.700 0.153 0.000 2.549 52 S HA 0.726 5.193 4.470 -0.005 0.000 0.283 52 S C 0.777 175.468 174.600 0.153 0.000 1.320 52 S CA 0.566 58.861 58.200 0.159 0.000 1.058 52 S CB 0.347 63.610 63.200 0.104 0.000 0.882 52 S HN 1.604 nan 8.310 nan 0.000 0.498 53 G N 1.438 110.349 108.800 0.186 0.000 2.332 53 G HA2 0.202 4.159 3.960 -0.005 0.000 0.265 53 G HA3 0.202 4.159 3.960 -0.005 0.000 0.265 53 G C -0.857 174.073 174.900 0.049 0.000 1.329 53 G CA -0.615 44.527 45.100 0.071 0.000 0.949 53 G HN 0.693 nan 8.290 nan 0.000 0.476 54 S N -0.517 115.102 115.700 -0.135 0.000 2.523 54 S HA 0.714 5.181 4.470 -0.005 0.000 0.275 54 S C -1.075 173.255 174.600 -0.450 0.000 1.281 54 S CA -0.247 57.860 58.200 -0.155 0.000 1.050 54 S CB 0.012 63.133 63.200 -0.132 0.000 0.937 54 S HN 0.488 nan 8.310 nan 0.000 0.492 55 Y N 2.732 122.972 120.300 -0.099 0.000 2.499 55 Y HA 0.538 5.084 4.550 -0.005 0.000 0.347 55 Y C -0.335 175.477 175.900 -0.147 0.000 0.987 55 Y CA -0.981 57.043 58.100 -0.127 0.000 1.044 55 Y CB 1.492 39.873 38.460 -0.131 0.000 1.245 55 Y HN 0.549 nan 8.280 nan 0.000 0.461 56 L N 4.764 125.972 121.223 -0.025 0.000 2.264 56 L HA 0.538 4.875 4.340 -0.005 0.000 0.289 56 L C -1.276 175.525 176.870 -0.116 0.000 1.044 56 L CA -0.328 54.471 54.840 -0.068 0.000 0.807 56 L CB 0.187 42.212 42.059 -0.056 0.000 1.192 56 L HN 0.368 nan 8.230 nan 0.000 0.425 57 I N 4.528 124.988 120.570 -0.184 0.000 2.339 57 I HA 0.404 4.571 4.170 -0.005 0.000 0.290 57 I C 0.017 175.950 176.117 -0.307 0.000 0.994 57 I CA -0.402 60.674 61.300 -0.372 0.000 1.191 57 I CB 1.118 38.744 38.000 -0.623 0.000 1.343 57 I HN 0.647 nan 8.210 nan 0.000 0.458 58 E N 5.617 125.577 120.200 -0.400 0.000 2.195 58 E HA 0.573 4.920 4.350 -0.005 0.000 0.271 58 E C -1.640 174.652 176.600 -0.513 0.000 0.923 58 E CA -0.602 55.655 56.400 -0.240 0.000 0.790 58 E CB 2.097 31.808 29.700 0.017 0.000 1.155 58 E HN 0.352 nan 8.360 nan 0.000 0.402 59 Y N 0.601 120.830 120.300 -0.118 0.000 2.391 59 Y HA 0.392 4.939 4.550 -0.004 0.000 0.341 59 Y C -0.184 175.506 175.900 -0.349 0.000 0.965 59 Y CA -1.133 56.850 58.100 -0.195 0.000 1.067 59 Y CB 1.490 39.857 38.460 -0.156 0.000 1.199 59 Y HN 0.303 nan 8.280 nan 0.000 0.450 60 R N 3.028 123.215 120.500 -0.522 0.000 2.198 60 R HA 0.656 4.993 4.340 -0.005 0.000 0.339 60 R C -1.453 174.861 176.300 0.022 0.000 1.020 60 R CA -0.610 55.116 56.100 -0.623 0.000 0.864 60 R CB 0.030 29.269 30.300 -1.768 0.000 1.105 60 R HN 0.599 nan 8.270 nan 0.000 0.463 61 V N 0.663 120.720 119.914 0.238 0.000 3.040 61 V HA 1.025 5.142 4.120 -0.005 0.000 0.312 61 V C -0.831 175.272 176.094 0.015 0.000 1.115 61 V CA -0.943 61.527 62.300 0.284 0.000 0.998 61 V CB 1.988 33.865 31.823 0.090 0.000 1.042 61 V HN 0.764 nan 8.190 nan 0.000 0.433 62 A N 1.479 124.114 122.820 -0.309 0.000 2.515 62 A HA 0.944 5.261 4.320 -0.005 0.000 0.298 62 A C -0.559 176.882 177.584 -0.239 0.000 1.059 62 A CA -0.177 51.503 52.037 -0.595 0.000 0.698 62 A CB 1.957 20.091 19.000 -1.444 0.000 1.289 62 A HN 1.846 nan 8.150 nan 0.000 0.404 63 S N 0.198 115.713 115.700 -0.308 0.000 2.626 63 S HA 0.349 4.816 4.470 -0.005 0.000 0.275 63 S C 0.304 174.534 174.600 -0.616 0.000 1.175 63 S CA -0.245 57.740 58.200 -0.357 0.000 0.982 63 S CB 1.727 64.835 63.200 -0.154 0.000 1.093 63 S HN 0.864 nan 8.310 nan 0.000 0.472 64 Q N 3.614 122.709 119.800 -1.175 0.000 2.046 64 Q HA 0.110 4.447 4.340 -0.005 0.000 0.200 64 Q C 0.891 176.565 176.000 -0.543 0.000 0.975 64 Q CA 2.190 57.392 55.803 -1.002 0.000 0.836 64 Q CB 0.038 27.873 28.738 -1.506 0.000 0.896 64 Q HN 0.716 nan 8.270 nan 0.000 0.428 65 N N -0.954 117.475 118.700 -0.451 0.000 2.171 65 N HA 0.234 4.970 4.740 -0.005 0.000 0.212 65 N C 0.108 175.522 175.510 -0.160 0.000 1.184 65 N CA 0.765 53.671 53.050 -0.240 0.000 0.888 65 N CB 1.308 39.695 38.487 -0.166 0.000 1.038 65 N HN 0.331 nan 8.380 nan 0.000 0.517 66 G N 0.429 109.131 108.800 -0.164 0.000 2.698 66 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.233 66 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.233 66 G C 0.613 175.486 174.900 -0.046 0.000 1.352 66 G CA 0.046 45.084 45.100 -0.104 0.000 0.879 66 G HN 0.801 nan 8.290 nan 0.000 0.567 67 G N -2.101 106.671 108.800 -0.046 0.000 2.195 67 G HA2 0.280 4.236 3.960 -0.005 0.000 0.246 67 G HA3 0.280 4.236 3.960 -0.005 0.000 0.246 67 G C 1.574 176.477 174.900 0.006 0.000 0.984 67 G CA 1.133 46.223 45.100 -0.017 0.000 0.633 67 G HN 2.479 nan 8.290 nan 0.000 0.525 68 G N -0.224 108.577 108.800 0.002 0.000 2.537 68 G HA2 0.757 4.714 3.960 -0.005 0.000 0.273 68 G HA3 0.757 4.714 3.960 -0.005 0.000 0.273 68 G C 0.147 174.912 174.900 -0.225 0.000 1.189 68 G CA 0.917 46.026 45.100 0.015 0.000 0.881 68 G HN 1.774 nan 8.290 nan 0.000 0.535 69 S N -0.990 114.583 115.700 -0.213 0.000 2.547 69 S HA 0.669 5.136 4.470 -0.005 0.000 0.270 69 S C -1.096 173.379 174.600 -0.208 0.000 1.150 69 S CA -0.814 57.209 58.200 -0.295 0.000 0.850 69 S CB 1.529 64.643 63.200 -0.143 0.000 1.118 69 S HN 1.583 nan 8.310 nan 0.000 0.461 70 L N -1.543 119.505 121.223 -0.292 0.000 2.376 70 L HA 0.989 5.326 4.340 -0.005 0.000 0.258 70 L C -0.790 176.054 176.870 -0.043 0.000 1.013 70 L CA -0.558 54.222 54.840 -0.100 0.000 0.822 70 L CB 1.600 43.553 42.059 -0.177 0.000 1.388 70 L HN 0.653 nan 8.230 nan 0.000 0.413 71 T N 1.960 116.575 114.554 0.101 0.000 2.792 71 T HA 0.543 4.890 4.350 -0.005 0.000 0.280 71 T C -1.144 173.728 174.700 0.287 0.000 0.990 71 T CA 0.109 62.302 62.100 0.154 0.000 0.960 71 T CB 0.657 69.593 68.868 0.114 0.000 0.939 71 T HN 0.489 nan 8.240 nan 0.000 0.439 72 F N 4.803 124.869 119.950 0.194 0.000 2.410 72 F HA 0.564 5.087 4.527 -0.007 0.000 0.349 72 F C 0.404 176.325 175.800 0.201 0.000 1.117 72 F CA -0.911 57.261 58.000 0.288 0.000 1.104 72 F CB 0.518 39.771 39.000 0.422 0.000 1.122 72 F HN 0.731 nan 8.300 nan 0.000 0.483 73 E N 3.219 123.228 120.200 -0.319 0.000 2.425 73 E HA 0.351 4.698 4.350 -0.005 0.000 0.272 73 E C -1.476 174.962 176.600 -0.269 0.000 1.061 73 E CA -1.114 55.002 56.400 -0.474 0.000 0.877 73 E CB 1.082 30.652 29.700 -0.217 0.000 1.590 73 E HN 0.312 nan 8.360 nan 0.000 0.462 74 E N 0.230 120.304 120.200 -0.211 0.000 2.313 74 E HA 0.409 4.756 4.350 -0.005 0.000 0.272 74 E C -0.361 176.213 176.600 -0.044 0.000 1.038 74 E CA -0.367 56.021 56.400 -0.019 0.000 0.863 74 E CB 1.420 31.108 29.700 -0.019 0.000 1.060 74 E HN 0.586 nan 8.360 nan 0.000 0.402 75 A N 0.998 123.813 122.820 -0.009 0.000 2.567 75 A HA 0.356 4.673 4.320 -0.005 0.000 0.240 75 A C 1.273 178.782 177.584 -0.125 0.000 1.053 75 A CA 1.067 53.073 52.037 -0.051 0.000 0.755 75 A CB -0.461 18.532 19.000 -0.012 0.000 0.978 75 A HN 0.779 nan 8.150 nan 0.000 0.507 76 G N 0.922 109.590 108.800 -0.220 0.000 2.254 76 G HA2 0.192 4.149 3.960 -0.005 0.000 0.225 76 G HA3 0.192 4.149 3.960 -0.005 0.000 0.225 76 G C 1.498 176.274 174.900 -0.208 0.000 1.003 76 G CA 0.915 45.879 45.100 -0.228 0.000 0.622 76 G HN 2.755 nan 8.290 nan 0.000 0.507 77 G N -1.176 107.521 108.800 -0.173 0.000 2.336 77 G HA2 0.470 4.427 3.960 -0.005 0.000 0.194 77 G HA3 0.470 4.427 3.960 -0.005 0.000 0.194 77 G C 0.394 175.224 174.900 -0.118 0.000 0.999 77 G CA 1.155 46.169 45.100 -0.143 0.000 0.669 77 G HN 2.458 nan 8.290 nan 0.000 0.482 78 A N 0.293 123.045 122.820 -0.114 0.000 2.589 78 A HA 0.827 5.144 4.320 -0.005 0.000 0.296 78 A C -2.876 174.658 177.584 -0.083 0.000 1.062 78 A CA -0.707 51.270 52.037 -0.100 0.000 0.686 78 A CB 1.579 20.538 19.000 -0.067 0.000 1.282 78 A HN 0.347 nan 8.150 nan 0.000 0.404 79 P HA 0.393 nan 4.420 nan 0.000 0.274 79 P C -0.386 176.736 177.300 -0.296 0.000 1.231 79 P CA -0.120 62.927 63.100 -0.088 0.000 0.790 79 P CB 0.842 32.562 31.700 0.033 0.000 0.951 80 V N 3.718 123.505 119.914 -0.213 0.000 2.583 80 V HA 0.050 4.167 4.120 -0.005 0.000 0.287 80 V C 1.513 177.498 176.094 -0.182 0.000 1.051 80 V CA -0.030 62.120 62.300 -0.251 0.000 1.010 80 V CB 0.369 32.150 31.823 -0.071 0.000 0.988 80 V HN 0.638 nan 8.190 nan 0.000 0.478 81 H N 2.897 122.022 119.070 0.091 0.000 2.476 81 H HA 0.420 4.973 4.556 -0.005 0.000 0.292 81 H C 0.883 176.326 175.328 0.192 0.000 1.019 81 H CA 0.925 57.057 56.048 0.139 0.000 1.330 81 H CB 0.917 30.777 29.762 0.163 0.000 1.451 81 H HN 0.754 nan 8.280 nan 0.000 0.535 82 G N 0.018 109.038 108.800 0.366 0.000 2.451 82 G HA2 0.395 4.352 3.960 -0.005 0.000 0.292 82 G HA3 0.395 4.352 3.960 -0.005 0.000 0.292 82 G C -1.070 174.062 174.900 0.387 0.000 1.427 82 G CA -0.245 45.080 45.100 0.374 0.000 0.792 82 G HN 0.300 nan 8.290 nan 0.000 0.498 83 T N -2.046 112.671 114.554 0.273 0.000 2.906 83 T HA 0.830 5.177 4.350 -0.005 0.000 0.295 83 T C -0.740 173.871 174.700 -0.147 0.000 1.075 83 T CA -0.801 61.334 62.100 0.058 0.000 1.005 83 T CB 2.175 71.061 68.868 0.028 0.000 1.136 83 T HN 1.334 nan 8.240 nan 0.000 0.498 84 I N 0.540 120.913 120.570 -0.328 0.000 2.722 84 I HA 0.636 4.803 4.170 -0.005 0.000 0.292 84 I C -0.929 174.952 176.117 -0.393 0.000 1.267 84 I CA -1.078 59.956 61.300 -0.444 0.000 1.036 84 I CB 1.800 39.318 38.000 -0.804 0.000 1.281 84 I HN 1.122 nan 8.210 nan 0.000 0.423 85 A N 7.371 130.013 122.820 -0.296 0.000 2.354 85 A HA 0.708 5.025 4.320 -0.005 0.000 0.269 85 A C -0.740 176.642 177.584 -0.336 0.000 1.109 85 A CA -0.236 51.636 52.037 -0.275 0.000 0.800 85 A CB 0.326 19.221 19.000 -0.175 0.000 1.045 85 A HN 0.585 nan 8.150 nan 0.000 0.489 86 I N 4.358 124.700 120.570 -0.381 0.000 2.330 86 I HA 0.317 4.484 4.170 -0.005 0.000 0.289 86 I C -1.922 174.054 176.117 -0.235 0.000 1.001 86 I CA -1.831 59.236 61.300 -0.387 0.000 1.193 86 I CB 1.836 39.447 38.000 -0.648 0.000 1.345 86 I HN 0.514 nan 8.210 nan 0.000 0.461 87 P HA 0.240 nan 4.420 nan 0.000 0.276 87 P C -0.562 176.653 177.300 -0.140 0.000 1.252 87 P CA -0.499 62.518 63.100 -0.139 0.000 0.802 87 P CB 0.917 32.547 31.700 -0.117 0.000 1.035 88 A N 1.304 124.042 122.820 -0.136 0.000 2.511 88 A HA 0.304 4.621 4.320 -0.005 0.000 0.242 88 A C 1.293 178.781 177.584 -0.161 0.000 1.069 88 A CA 0.529 52.467 52.037 -0.166 0.000 0.763 88 A CB -0.637 18.270 19.000 -0.156 0.000 1.001 88 A HN 0.672 nan 8.150 nan 0.000 0.498 89 T N -1.029 113.405 114.554 -0.200 0.000 3.010 89 T HA 0.469 4.816 4.350 -0.005 0.000 0.257 89 T C 1.236 175.827 174.700 -0.181 0.000 1.020 89 T CA 0.973 62.967 62.100 -0.178 0.000 0.938 89 T CB 0.318 69.063 68.868 -0.206 0.000 1.049 89 T HN 2.330 nan 8.240 nan 0.000 0.522 90 G N -0.004 108.666 108.800 -0.217 0.000 2.238 90 G HA2 0.239 4.196 3.960 -0.005 0.000 0.217 90 G HA3 0.239 4.196 3.960 -0.005 0.000 0.217 90 G C 0.418 175.174 174.900 -0.240 0.000 0.996 90 G CA -0.416 44.568 45.100 -0.194 0.000 0.632 90 G HN 1.489 nan 8.290 nan 0.000 0.503 91 G N -2.359 106.249 108.800 -0.319 0.000 2.489 91 G HA2 0.426 4.382 3.960 -0.005 0.000 0.291 91 G HA3 0.426 4.382 3.960 -0.005 0.000 0.291 91 G C 0.083 174.749 174.900 -0.390 0.000 1.487 91 G CA 0.103 44.995 45.100 -0.348 0.000 0.795 91 G HN 0.329 nan 8.290 nan 0.000 0.513 92 W N -0.505 120.667 121.300 -0.213 0.000 2.525 92 W HA 0.098 4.755 4.660 -0.006 0.000 0.259 92 W C 1.730 178.025 176.519 -0.374 0.000 1.253 92 W CA 0.457 57.641 57.345 -0.268 0.000 1.262 92 W CB 0.486 29.841 29.460 -0.175 0.000 1.122 92 W HN 0.280 nan 8.180 nan 0.000 0.607 93 Q N -0.358 119.385 119.800 -0.096 0.000 2.129 93 Q HA 0.156 4.493 4.340 -0.005 0.000 0.274 93 Q C -0.486 175.396 176.000 -0.196 0.000 0.854 93 Q CA 0.303 56.052 55.803 -0.091 0.000 1.123 93 Q CB 0.878 29.770 28.738 0.258 0.000 1.226 93 Q HN -0.114 nan 8.270 nan 0.000 0.454 94 T N 0.909 115.221 114.554 -0.403 0.000 2.770 94 T HA 0.382 4.729 4.350 -0.005 0.000 0.297 94 T C -0.631 173.843 174.700 -0.377 0.000 0.997 94 T CA -0.301 61.658 62.100 -0.235 0.000 0.949 94 T CB 0.331 69.101 68.868 -0.163 0.000 0.941 94 T HN 0.103 nan 8.240 nan 0.000 0.457 95 W N 1.723 123.025 121.300 0.003 0.000 2.570 95 W HA 0.645 5.305 4.660 0.000 0.000 0.337 95 W C 0.639 177.141 176.519 -0.028 0.000 1.067 95 W CA -0.484 56.853 57.345 -0.014 0.000 1.229 95 W CB 1.645 31.100 29.460 -0.009 0.000 1.355 95 W HN 0.424 nan 8.180 nan 0.000 0.555 96 T N 0.725 115.385 114.554 0.177 0.000 2.864 96 T HA 0.539 4.886 4.350 -0.005 0.000 0.299 96 T C -1.052 173.673 174.700 0.041 0.000 1.166 96 T CA -0.525 61.626 62.100 0.084 0.000 1.007 96 T CB 1.227 70.106 68.868 0.018 0.000 1.219 96 T HN 0.204 nan 8.240 nan 0.000 0.506 97 T N 3.394 117.958 114.554 0.017 0.000 2.758 97 T HA 0.633 4.980 4.350 -0.005 0.000 0.285 97 T C 0.034 174.737 174.700 0.005 0.000 0.981 97 T CA -0.511 61.577 62.100 -0.020 0.000 0.965 97 T CB 0.014 68.900 68.868 0.030 0.000 0.927 97 T HN 0.604 nan 8.240 nan 0.000 0.448 98 I N 1.291 121.866 120.570 0.009 0.000 2.863 98 I HA 0.835 5.002 4.170 -0.005 0.000 0.311 98 I C -0.663 175.509 176.117 0.092 0.000 1.026 98 I CA -1.263 60.049 61.300 0.020 0.000 1.077 98 I CB 1.962 39.936 38.000 -0.044 0.000 1.262 98 I HN 0.652 nan 8.210 nan 0.000 0.461 99 Q N 2.300 122.155 119.800 0.092 0.000 2.482 99 Q HA 0.559 4.896 4.340 -0.005 0.000 0.286 99 Q C -1.774 174.354 176.000 0.214 0.000 1.007 99 Q CA -0.885 55.011 55.803 0.156 0.000 0.801 99 Q CB 2.253 31.041 28.738 0.082 0.000 1.455 99 Q HN 0.933 nan 8.270 nan 0.000 0.398 100 H N -1.103 117.999 119.070 0.054 0.000 2.990 100 H HA 0.625 5.178 4.556 -0.006 0.000 0.336 100 H C -1.394 173.951 175.328 0.028 0.000 1.306 100 H CA -0.225 55.848 56.048 0.042 0.000 1.118 100 H CB 1.385 31.181 29.762 0.057 0.000 1.856 100 H HN 0.900 nan 8.280 nan 0.000 0.538 101 T N -0.504 114.008 114.554 -0.071 0.000 2.895 101 T HA 0.649 4.996 4.350 -0.005 0.000 0.283 101 T C 0.203 174.783 174.700 -0.200 0.000 1.014 101 T CA -0.196 61.820 62.100 -0.140 0.000 1.037 101 T CB 1.185 70.022 68.868 -0.051 0.000 1.006 101 T HN 0.966 nan 8.240 nan 0.000 0.468 102 V N -0.094 119.744 119.914 -0.127 0.000 3.114 102 V HA 0.634 4.751 4.120 -0.005 0.000 0.308 102 V C -0.606 175.520 176.094 0.053 0.000 1.168 102 V CA -1.295 60.993 62.300 -0.020 0.000 1.015 102 V CB 1.982 33.829 31.823 0.040 0.000 1.050 102 V HN 1.089 nan 8.190 nan 0.000 0.433 103 N N 1.935 120.683 118.700 0.080 0.000 2.499 103 N HA 0.545 5.282 4.740 -0.005 0.000 0.281 103 N C -1.352 174.200 175.510 0.070 0.000 1.098 103 N CA -0.401 52.708 53.050 0.097 0.000 0.979 103 N CB 1.114 39.654 38.487 0.088 0.000 1.121 103 N HN 0.747 nan 8.380 nan 0.000 0.466 104 L N 1.868 123.141 121.223 0.084 0.000 2.386 104 L HA 0.307 4.644 4.340 -0.005 0.000 0.271 104 L C 0.368 177.264 176.870 0.042 0.000 0.993 104 L CA -0.937 53.850 54.840 -0.087 0.000 0.819 104 L CB 2.022 43.857 42.059 -0.374 0.000 1.294 104 L HN 0.566 nan 8.230 nan 0.000 0.414 105 S N 1.415 117.174 115.700 0.099 0.000 2.592 105 S HA 0.644 5.111 4.470 -0.005 0.000 0.271 105 S C 0.220 174.943 174.600 0.204 0.000 1.326 105 S CA -0.716 57.581 58.200 0.160 0.000 1.024 105 S CB 1.567 64.861 63.200 0.158 0.000 0.921 105 S HN 0.702 nan 8.310 nan 0.000 0.527 106 A N 1.967 124.867 122.820 0.134 0.000 2.483 106 A HA 0.651 4.967 4.320 -0.005 0.000 0.238 106 A C 1.133 178.766 177.584 0.082 0.000 1.070 106 A CA 0.366 52.468 52.037 0.108 0.000 0.770 106 A CB -0.977 18.072 19.000 0.081 0.000 1.008 106 A HN 2.397 nan 8.150 nan 0.000 0.497 107 G N -0.405 108.432 108.800 0.061 0.000 2.362 107 G HA2 0.255 4.212 3.960 -0.005 0.000 0.517 107 G HA3 0.255 4.212 3.960 -0.005 0.000 0.517 107 G C -0.020 174.859 174.900 -0.036 0.000 1.256 107 G CA -0.052 45.039 45.100 -0.014 0.000 1.027 107 G HN 1.598 nan 8.290 nan 0.000 0.491 108 S N 0.074 115.690 115.700 -0.140 0.000 2.545 108 S HA 0.622 5.088 4.470 -0.005 0.000 0.275 108 S C -0.188 174.159 174.600 -0.421 0.000 1.299 108 S CA -0.377 57.725 58.200 -0.163 0.000 1.048 108 S CB 0.091 63.215 63.200 -0.126 0.000 0.938 108 S HN 0.607 nan 8.310 nan 0.000 0.496 109 H N 3.116 122.015 119.070 -0.284 0.000 2.572 109 H HA 0.339 4.891 4.556 -0.006 0.000 0.359 109 H C -0.740 174.268 175.328 -0.534 0.000 1.134 109 H CA -0.583 55.139 56.048 -0.543 0.000 1.187 109 H CB 1.640 30.775 29.762 -1.045 0.000 1.597 109 H HN 0.604 nan 8.280 nan 0.000 0.524 110 Q N 2.903 122.482 119.800 -0.368 0.000 2.413 110 Q HA 0.281 4.618 4.340 -0.005 0.000 0.258 110 Q C -0.831 175.092 176.000 -0.128 0.000 1.037 110 Q CA -0.403 55.295 55.803 -0.176 0.000 0.764 110 Q CB 1.331 30.022 28.738 -0.078 0.000 1.217 110 Q HN 0.383 nan 8.270 nan 0.000 0.490 111 F N 0.359 120.433 119.950 0.206 0.000 2.371 111 F HA 0.685 5.208 4.527 -0.008 0.000 0.329 111 F C 1.191 177.161 175.800 0.284 0.000 1.107 111 F CA -0.341 57.771 58.000 0.186 0.000 1.137 111 F CB 1.314 40.464 39.000 0.250 0.000 1.214 111 F HN 0.453 nan 8.300 nan 0.000 0.536 112 G N 1.532 110.584 108.800 0.420 0.000 2.690 112 G HA2 0.722 4.678 3.960 -0.005 0.000 0.291 112 G HA3 0.722 4.678 3.960 -0.005 0.000 0.291 112 G C -1.854 173.297 174.900 0.418 0.000 1.403 112 G CA -0.696 44.635 45.100 0.385 0.000 0.864 112 G HN 0.530 nan 8.290 nan 0.000 0.480 113 I N 0.385 121.238 120.570 0.473 0.000 2.498 113 I HA 0.410 4.577 4.170 -0.005 0.000 0.290 113 I C -0.573 175.782 176.117 0.398 0.000 1.032 113 I CA -0.872 60.718 61.300 0.482 0.000 1.073 113 I CB 2.589 40.954 38.000 0.607 0.000 1.251 113 I HN 0.365 nan 8.210 nan 0.000 0.426 114 K N 5.117 125.710 120.400 0.321 0.000 2.244 114 K HA 0.741 5.058 4.320 -0.005 0.000 0.260 114 K C -0.677 176.107 176.600 0.307 0.000 0.951 114 K CA -0.345 56.121 56.287 0.299 0.000 0.826 114 K CB 1.807 34.419 32.500 0.187 0.000 1.108 114 K HN 0.644 nan 8.250 nan 0.000 0.433 115 A N 3.987 127.007 122.820 0.333 0.000 2.404 115 A HA 0.209 4.526 4.320 -0.005 0.000 0.273 115 A C -0.209 177.526 177.584 0.251 0.000 1.144 115 A CA -0.302 51.965 52.037 0.384 0.000 0.806 115 A CB -0.104 19.105 19.000 0.347 0.000 1.080 115 A HN 1.028 nan 8.150 nan 0.000 0.509 116 N N 1.223 120.048 118.700 0.209 0.000 2.395 116 N HA 0.333 5.070 4.740 -0.005 0.000 0.175 116 N C 0.196 175.786 175.510 0.132 0.000 1.029 116 N CA 0.943 54.073 53.050 0.133 0.000 0.897 116 N CB 0.335 38.869 38.487 0.078 0.000 0.991 116 N HN 0.761 nan 8.380 nan 0.000 0.441 117 A N -0.247 122.687 122.820 0.191 0.000 2.520 117 A HA 0.731 5.048 4.320 -0.005 0.000 0.298 117 A C 0.049 177.840 177.584 0.345 0.000 1.051 117 A CA -0.701 51.449 52.037 0.189 0.000 0.690 117 A CB 0.927 19.997 19.000 0.117 0.000 1.281 117 A HN 0.132 nan 8.150 nan 0.000 0.402 118 G N -0.385 108.561 108.800 0.243 0.000 2.509 118 G HA2 0.582 4.539 3.960 -0.005 0.000 0.269 118 G HA3 0.582 4.539 3.960 -0.005 0.000 0.269 118 G C 0.995 176.075 174.900 0.300 0.000 1.416 118 G CA -0.204 45.012 45.100 0.194 0.000 1.052 118 G HN 2.421 nan 8.290 nan 0.000 0.542 119 G N -2.048 106.861 108.800 0.181 0.000 2.130 119 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.216 119 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.216 119 G C 0.095 175.278 174.900 0.472 0.000 0.999 119 G CA 0.573 45.875 45.100 0.337 0.000 0.686 119 G HN 1.361 nan 8.290 nan 0.000 0.515 120 W N -0.572 120.866 121.300 0.231 0.000 3.062 120 W HA 0.786 5.442 4.660 -0.007 0.000 0.336 120 W C -0.951 175.670 176.519 0.170 0.000 1.224 120 W CA -1.552 55.903 57.345 0.183 0.000 1.159 120 W CB 0.430 29.909 29.460 0.032 0.000 1.454 120 W HN -0.055 nan 8.180 nan 0.000 0.569 121 N N 1.070 119.956 118.700 0.309 0.000 2.335 121 N HA 0.685 5.422 4.740 -0.005 0.000 0.304 121 N C -1.699 174.093 175.510 0.470 0.000 1.135 121 N CA -0.704 52.469 53.050 0.205 0.000 0.817 121 N CB 2.439 41.030 38.487 0.174 0.000 1.294 121 N HN 0.460 nan 8.380 nan 0.000 0.497 122 L N 1.760 123.260 121.223 0.462 0.000 2.406 122 L HA 0.464 4.801 4.340 -0.005 0.000 0.272 122 L C 0.429 177.500 176.870 0.336 0.000 0.980 122 L CA -0.324 54.814 54.840 0.498 0.000 0.831 122 L CB 1.664 44.026 42.059 0.505 0.000 1.253 122 L HN 0.468 nan 8.230 nan 0.000 0.406 123 N N 4.354 123.126 118.700 0.119 0.000 2.349 123 N HA 0.172 4.909 4.740 -0.005 0.000 0.180 123 N C -0.878 174.671 175.510 0.065 0.000 1.024 123 N CA 1.098 54.059 53.050 -0.149 0.000 0.869 123 N CB 0.467 38.522 38.487 -0.721 0.000 1.022 123 N HN 0.611 nan 8.380 nan 0.000 0.433 124 W N -0.831 120.496 121.300 0.045 0.000 2.989 124 W HA 0.482 5.144 4.660 0.002 0.000 0.344 124 W C -1.672 174.846 176.519 -0.002 0.000 1.233 124 W CA -0.927 56.422 57.345 0.006 0.000 1.187 124 W CB 0.080 29.506 29.460 -0.057 0.000 1.443 124 W HN -0.179 nan 8.180 nan 0.000 0.573 125 I N 1.688 122.469 120.570 0.351 0.000 2.689 125 I HA 0.682 4.849 4.170 -0.005 0.000 0.299 125 I C -0.922 175.264 176.117 0.116 0.000 1.059 125 I CA -1.003 60.345 61.300 0.080 0.000 1.055 125 I CB 2.156 40.060 38.000 -0.160 0.000 1.243 125 I HN 0.540 nan 8.210 nan 0.000 0.425 126 R N 6.664 127.152 120.500 -0.021 0.000 2.621 126 R HA 0.683 5.020 4.340 -0.005 0.000 0.284 126 R C -1.839 174.342 176.300 -0.197 0.000 0.998 126 R CA -0.577 55.476 56.100 -0.078 0.000 0.895 126 R CB 1.454 31.751 30.300 -0.006 0.000 1.195 126 R HN 0.648 nan 8.270 nan 0.000 0.450 127 I N 3.843 124.307 120.570 -0.178 0.000 2.354 127 I HA 0.379 4.546 4.170 -0.005 0.000 0.292 127 I C -0.468 175.614 176.117 -0.058 0.000 0.989 127 I CA -0.809 60.390 61.300 -0.169 0.000 1.188 127 I CB 1.734 39.615 38.000 -0.199 0.000 1.342 127 I HN 0.512 nan 8.210 nan 0.000 0.457 128 N N 6.112 124.807 118.700 -0.007 0.000 2.229 128 N HA 0.332 5.069 4.740 -0.005 0.000 0.298 128 N C -1.180 174.362 175.510 0.053 0.000 1.114 128 N CA -0.941 52.116 53.050 0.012 0.000 0.776 128 N CB 2.807 41.274 38.487 -0.034 0.000 1.501 128 N HN 0.551 nan 8.380 nan 0.000 0.474 129 K N -1.062 119.318 120.400 -0.034 0.000 2.168 129 K HA 0.288 4.605 4.320 -0.005 0.000 0.258 129 K C 0.654 177.031 176.600 -0.371 0.000 1.010 129 K CA -0.294 55.798 56.287 -0.325 0.000 0.929 129 K CB 0.755 33.001 32.500 -0.424 0.000 0.998 129 K HN 0.626 nan 8.250 nan 0.000 0.479 130 T N -3.394 110.857 114.554 -0.506 0.000 3.098 130 T HA 0.113 4.460 4.350 -0.005 0.000 0.246 130 T C 0.119 174.671 174.700 -0.246 0.000 0.983 130 T CA -0.072 61.850 62.100 -0.297 0.000 1.094 130 T CB -0.365 68.370 68.868 -0.220 0.000 1.035 130 T HN 0.796 nan 8.240 nan 0.000 0.456 131 H N 0.000 118.947 119.070 -0.205 0.000 2.539 131 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 131 H CA 0.000 55.962 56.048 -0.142 0.000 1.023 131 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496