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 2hgp_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 V N 4.343 124.211 119.914 -0.077 0.000 2.415 2 V HA 0.291 4.411 4.120 -0.000 0.000 0.267 2 V C 0.141 176.151 176.094 -0.141 0.000 1.042 2 V CA 0.387 62.612 62.300 -0.125 0.000 1.000 2 V CB 0.172 31.905 31.823 -0.148 0.000 1.015 2 V HN 0.739 nan 8.190 nan 0.000 0.478 3 K N 6.231 126.547 120.400 -0.141 0.000 2.477 3 K HA 0.678 4.998 4.320 -0.000 0.000 0.255 3 K C -1.383 175.140 176.600 -0.128 0.000 0.952 3 K CA -1.009 55.205 56.287 -0.121 0.000 0.826 3 K CB 2.543 35.004 32.500 -0.065 0.000 1.331 3 K HN 0.336 nan 8.250 nan 0.000 0.437 4 I N 0.902 121.411 120.570 -0.102 0.000 2.330 4 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 4 I C -0.204 175.900 176.117 -0.021 0.000 1.001 4 I CA -0.621 60.639 61.300 -0.066 0.000 1.193 4 I CB 0.139 38.105 38.000 -0.057 0.000 1.345 4 I HN 0.879 nan 8.210 nan 0.000 0.461 5 R N 6.177 126.678 120.500 0.002 0.000 2.909 5 R HA 0.811 5.151 4.340 -0.000 0.000 0.262 5 R C -1.333 174.990 176.300 0.038 0.000 1.095 5 R CA -1.013 55.100 56.100 0.022 0.000 0.965 5 R CB 1.319 31.633 30.300 0.024 0.000 1.300 5 R HN 0.431 nan 8.270 nan 0.000 0.442 6 L N -1.851 119.415 121.223 0.073 0.000 2.271 6 L HA 1.000 5.340 4.340 -0.000 0.000 0.265 6 L C -0.576 176.349 176.870 0.091 0.000 1.013 6 L CA -1.083 53.818 54.840 0.100 0.000 0.820 6 L CB 0.963 43.155 42.059 0.222 0.000 1.352 6 L HN 0.933 nan 8.230 nan 0.000 0.443 7 A N 0.545 123.362 122.820 -0.005 0.000 2.479 7 A HA 0.798 5.118 4.320 -0.000 0.000 0.296 7 A C -0.856 176.548 177.584 -0.299 0.000 1.121 7 A CA -0.774 51.224 52.037 -0.065 0.000 0.743 7 A CB 1.918 20.941 19.000 0.039 0.000 1.323 7 A HN 0.721 nan 8.150 nan 0.000 0.415 8 R N 0.859 121.194 120.500 -0.275 0.000 2.393 8 R HA 0.627 4.967 4.340 -0.000 0.000 0.310 8 R C -2.008 174.467 176.300 0.291 0.000 0.968 8 R CA -0.305 55.519 56.100 -0.459 0.000 0.867 8 R CB 0.371 30.296 30.300 -0.627 0.000 1.124 8 R HN 0.660 nan 8.270 nan 0.000 0.450 9 F N 2.433 122.254 119.950 -0.215 0.000 2.539 9 F HA 0.518 5.045 4.527 -0.000 0.000 0.318 9 F C 0.978 176.798 175.800 0.033 0.000 1.135 9 F CA -0.416 57.527 58.000 -0.095 0.000 0.915 9 F CB 2.564 41.502 39.000 -0.104 0.000 1.176 9 F HN 0.768 nan 8.300 nan 0.000 0.440 10 G N 1.713 110.606 108.800 0.155 0.000 2.168 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.066 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.066 10 G C -0.452 174.486 174.900 0.063 0.000 0.769 10 G CA 0.298 45.503 45.100 0.174 0.000 1.176 10 G HN 1.017 nan 8.290 nan 0.000 0.423 11 S N -1.175 114.554 115.700 0.048 0.000 4.335 11 S HA 0.483 4.953 4.470 -0.000 0.000 0.258 11 S C -1.158 173.435 174.600 -0.012 0.000 0.994 11 S CA 0.429 58.632 58.200 0.005 0.000 1.232 11 S CB 0.901 64.112 63.200 0.017 0.000 1.887 11 S HN 1.070 nan 8.310 nan 0.000 0.421 12 K N 1.625 122.014 120.400 -0.020 0.000 2.264 12 K HA 0.580 4.900 4.320 -0.000 0.000 0.277 12 K C -0.384 176.212 176.600 -0.006 0.000 1.067 12 K CA 0.086 56.321 56.287 -0.087 0.000 0.900 12 K CB -0.676 31.759 32.500 -0.109 0.000 1.124 12 K HN 0.692 nan 8.250 nan 0.000 0.469 13 H N 0.608 119.688 119.070 0.017 0.000 3.428 13 H HA -0.212 4.344 4.556 -0.000 0.000 0.204 13 H C -1.017 174.323 175.328 0.020 0.000 1.078 13 H CA 1.197 57.257 56.048 0.019 0.000 1.183 13 H CB -1.651 28.121 29.762 0.016 0.000 1.132 13 H HN 0.723 nan 8.280 nan 0.000 0.323 14 N N 1.034 119.809 118.700 0.125 0.000 2.531 14 N HA 0.349 5.089 4.740 -0.000 0.000 0.268 14 N C -3.203 172.359 175.510 0.086 0.000 1.023 14 N CA -1.573 51.528 53.050 0.085 0.000 0.896 14 N CB 2.163 40.717 38.487 0.112 0.000 1.233 14 N HN -0.084 nan 8.380 nan 0.000 0.512 15 P HA 0.355 nan 4.420 nan 0.000 0.244 15 P C -1.263 176.143 177.300 0.178 0.000 1.619 15 P CA -0.263 62.907 63.100 0.116 0.000 1.275 15 P CB 0.684 32.490 31.700 0.176 0.000 1.297 16 H N 1.963 121.122 119.070 0.148 0.000 2.499 16 H HA 0.554 5.110 4.556 -0.000 0.000 0.352 16 H C -0.330 175.131 175.328 0.222 0.000 1.237 16 H CA 0.286 56.429 56.048 0.158 0.000 1.343 16 H CB 0.509 30.317 29.762 0.077 0.000 1.578 16 H HN 0.280 nan 8.280 nan 0.000 0.577 17 Y N -0.516 119.725 120.300 -0.098 0.000 2.499 17 Y HA 0.361 4.911 4.550 -0.000 0.000 0.347 17 Y C 0.275 176.024 175.900 -0.252 0.000 0.987 17 Y CA -1.042 56.940 58.100 -0.198 0.000 1.044 17 Y CB 1.423 39.752 38.460 -0.218 0.000 1.245 17 Y HN 0.345 nan 8.280 nan 0.000 0.461 18 R N 3.014 123.334 120.500 -0.301 0.000 2.298 18 R HA 0.397 4.737 4.340 -0.000 0.000 0.310 18 R C -0.897 175.327 176.300 -0.127 0.000 1.068 18 R CA -0.250 55.604 56.100 -0.409 0.000 0.957 18 R CB 0.362 30.172 30.300 -0.817 0.000 1.003 18 R HN 0.681 nan 8.270 nan 0.000 0.454 19 I N 4.762 125.305 120.570 -0.044 0.000 2.287 19 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 19 I C -0.013 176.120 176.117 0.027 0.000 1.069 19 I CA -0.303 61.004 61.300 0.012 0.000 1.237 19 I CB 0.882 38.889 38.000 0.013 0.000 1.418 19 I HN 0.150 nan 8.210 nan 0.000 0.481 20 V N 6.184 126.120 119.914 0.036 0.000 3.181 20 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 20 V C -0.649 175.503 176.094 0.098 0.000 1.310 20 V CA -0.702 61.665 62.300 0.111 0.000 1.067 20 V CB 3.249 35.115 31.823 0.073 0.000 1.081 20 V HN 0.387 nan 8.190 nan 0.000 0.453 21 V N -0.662 119.340 119.914 0.147 0.000 2.604 21 V HA 0.994 5.114 4.120 -0.000 0.000 0.305 21 V C -0.505 175.600 176.094 0.017 0.000 1.043 21 V CA -0.154 62.121 62.300 -0.041 0.000 0.888 21 V CB 1.275 32.883 31.823 -0.359 0.000 0.995 21 V HN 1.054 nan 8.190 nan 0.000 0.429 22 T N 1.134 115.659 114.554 -0.048 0.000 2.693 22 T HA 0.334 4.684 4.350 -0.000 0.000 0.304 22 T C -2.081 172.587 174.700 -0.054 0.000 1.471 22 T CA -0.524 61.572 62.100 -0.007 0.000 0.993 22 T CB 2.162 71.075 68.868 0.076 0.000 1.554 22 T HN 0.882 nan 8.240 nan 0.000 0.496 23 D N 2.049 122.430 120.400 -0.030 0.000 2.232 23 D HA 0.445 5.085 4.640 -0.000 0.000 0.242 23 D C 0.133 176.425 176.300 -0.014 0.000 1.093 23 D CA -0.294 53.684 54.000 -0.036 0.000 0.845 23 D CB 1.612 42.394 40.800 -0.029 0.000 1.124 23 D HN 0.777 nan 8.370 nan 0.000 0.467 24 A N 3.581 126.391 122.820 -0.018 0.000 3.288 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.278 24 A C 0.998 178.582 177.584 -0.000 0.000 2.092 24 A CA 0.707 52.741 52.037 -0.006 0.000 1.493 24 A CB -0.596 18.398 19.000 -0.009 0.000 0.876 24 A HN 0.618 nan 8.150 nan 0.000 0.587 25 R N -0.101 120.402 120.500 0.006 0.000 3.969 25 R HA 0.169 4.509 4.340 -0.000 0.000 0.120 25 R C 0.340 176.650 176.300 0.016 0.000 0.681 25 R CA -0.631 55.474 56.100 0.009 0.000 1.259 25 R CB 0.241 30.544 30.300 0.006 0.000 1.619 25 R HN 0.379 nan 8.270 nan 0.000 0.452 26 R N 3.181 123.696 120.500 0.025 0.000 2.399 26 R HA 0.080 4.420 4.340 -0.000 0.000 0.324 26 R C -0.564 175.758 176.300 0.037 0.000 1.030 26 R CA 0.163 56.285 56.100 0.036 0.000 0.984 26 R CB 0.346 30.681 30.300 0.058 0.000 0.961 26 R HN 0.006 nan 8.270 nan 0.000 0.433 27 K N 2.019 122.435 120.400 0.027 0.000 2.602 27 K HA -0.281 4.039 4.320 -0.000 0.000 0.272 27 K C 1.370 177.987 176.600 0.029 0.000 0.993 27 K CA 0.963 57.263 56.287 0.021 0.000 1.067 27 K CB 0.289 32.797 32.500 0.013 0.000 0.805 27 K HN 0.627 nan 8.250 nan 0.000 0.480 28 R N 1.229 121.743 120.500 0.023 0.000 2.198 28 R HA -0.279 4.061 4.340 -0.000 0.000 0.258 28 R C 0.208 176.528 176.300 0.034 0.000 1.173 28 R CA 2.325 58.442 56.100 0.028 0.000 0.991 28 R CB -0.219 30.094 30.300 0.022 0.000 0.879 28 R HN 0.557 nan 8.270 nan 0.000 0.460 29 D N 0.096 120.513 120.400 0.029 0.000 2.369 29 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 29 D C 0.772 177.106 176.300 0.056 0.000 1.077 29 D CA 0.697 54.721 54.000 0.041 0.000 0.842 29 D CB 0.477 41.274 40.800 -0.005 0.000 0.947 29 D HN 0.447 nan 8.370 nan 0.000 0.509 30 G N 0.809 109.647 108.800 0.063 0.000 2.846 30 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.257 30 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.257 30 G C 0.498 175.499 174.900 0.169 0.000 1.253 30 G CA -0.375 44.777 45.100 0.086 0.000 0.918 30 G HN 0.125 nan 8.290 nan 0.000 0.597 31 K N -0.975 119.532 120.400 0.179 0.000 2.229 31 K HA 0.135 4.455 4.320 -0.000 0.000 0.250 31 K C -0.750 176.080 176.600 0.384 0.000 1.016 31 K CA 0.143 56.605 56.287 0.292 0.000 0.866 31 K CB 0.087 32.662 32.500 0.126 0.000 1.028 31 K HN 0.531 nan 8.250 nan 0.000 0.514 32 Y N -0.825 119.516 120.300 0.068 0.000 2.421 32 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 32 Y C 0.669 176.620 175.900 0.084 0.000 0.996 32 Y CA -1.346 56.794 58.100 0.067 0.000 1.046 32 Y CB 0.157 38.669 38.460 0.086 0.000 1.226 32 Y HN 0.514 nan 8.280 nan 0.000 0.445 33 I N 0.809 121.423 120.570 0.073 0.000 2.367 33 I HA -0.255 3.915 4.170 -0.000 0.000 0.256 33 I C 0.766 176.960 176.117 0.127 0.000 1.132 33 I CA 2.016 63.350 61.300 0.057 0.000 1.397 33 I CB 0.094 38.095 38.000 0.002 0.000 1.074 33 I HN 0.742 nan 8.210 nan 0.000 0.435 34 E N 0.331 120.629 120.200 0.163 0.000 2.374 34 E HA 0.102 4.452 4.350 -0.000 0.000 0.281 34 E C -1.408 175.500 176.600 0.513 0.000 1.170 34 E CA -0.655 55.868 56.400 0.205 0.000 0.919 34 E CB 1.174 31.128 29.700 0.424 0.000 1.218 34 E HN -0.074 nan 8.360 nan 0.000 0.425 35 K N 3.070 123.752 120.400 0.470 0.000 2.249 35 K HA 0.549 4.869 4.320 -0.000 0.000 0.280 35 K C -0.061 176.705 176.600 0.277 0.000 1.033 35 K CA -0.090 56.489 56.287 0.486 0.000 0.946 35 K CB 0.179 32.962 32.500 0.472 0.000 1.005 35 K HN 0.453 nan 8.250 nan 0.000 0.469 36 I N 1.177 121.870 120.570 0.205 0.000 2.602 36 I HA 0.521 4.691 4.170 -0.000 0.000 0.274 36 I C -0.104 176.031 176.117 0.030 0.000 1.191 36 I CA -0.585 60.794 61.300 0.132 0.000 1.068 36 I CB 1.060 39.193 38.000 0.223 0.000 1.274 36 I HN 0.851 nan 8.210 nan 0.000 0.485 37 G N 3.931 112.692 108.800 -0.066 0.000 2.819 37 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.682 37 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.682 37 G C -1.230 173.549 174.900 -0.202 0.000 1.481 37 G CA 0.004 44.917 45.100 -0.311 0.000 0.904 37 G HN 1.340 nan 8.290 nan 0.000 0.563 38 Y N -1.927 118.387 120.300 0.023 0.000 2.571 38 Y HA 0.834 5.384 4.550 -0.000 0.000 0.341 38 Y C -0.555 175.412 175.900 0.111 0.000 1.076 38 Y CA -1.834 56.276 58.100 0.016 0.000 1.029 38 Y CB 1.366 39.813 38.460 -0.022 0.000 1.308 38 Y HN 1.684 nan 8.280 nan 0.000 0.461 39 Y N 1.525 121.914 120.300 0.149 0.000 2.552 39 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 39 Y C -2.405 173.533 175.900 0.064 0.000 1.094 39 Y CA -1.985 56.134 58.100 0.033 0.000 1.028 39 Y CB 2.200 40.561 38.460 -0.165 0.000 1.321 39 Y HN 0.874 nan 8.280 nan 0.000 0.456 40 D N 5.992 126.527 120.400 0.225 0.000 2.620 40 D HA 0.358 4.998 4.640 -0.000 0.000 0.252 40 D C -2.826 173.569 176.300 0.158 0.000 1.207 40 D CA -1.912 52.062 54.000 -0.042 0.000 0.884 40 D CB 3.005 43.861 40.800 0.093 0.000 1.262 40 D HN 0.358 nan 8.370 nan 0.000 0.552 41 P HA 0.100 nan 4.420 nan 0.000 0.229 41 P C 1.215 178.671 177.300 0.259 0.000 1.160 41 P CA 0.500 63.721 63.100 0.201 0.000 0.777 41 P CB 0.331 32.009 31.700 -0.037 0.000 0.814 42 R N -0.862 119.726 120.500 0.147 0.000 2.236 42 R HA -0.024 4.316 4.340 -0.000 0.000 0.208 42 R C 0.582 176.991 176.300 0.182 0.000 1.036 42 R CA 0.664 56.835 56.100 0.119 0.000 1.001 42 R CB -0.096 30.223 30.300 0.031 0.000 0.896 42 R HN -0.030 nan 8.270 nan 0.000 0.464 43 K N -2.296 118.310 120.400 0.343 0.000 10.409 43 K HA -0.267 4.053 4.320 -0.000 0.000 0.498 43 K C 0.898 177.624 176.600 0.210 0.000 0.620 43 K CA 1.958 58.462 56.287 0.361 0.000 1.861 43 K CB -1.729 30.802 32.500 0.052 0.000 0.727 43 K HN 0.130 nan 8.250 nan 0.000 1.136 44 T N -0.708 113.897 114.554 0.084 0.000 13.375 44 T HA -0.354 3.996 4.350 -0.000 0.000 0.419 44 T C 0.538 175.271 174.700 0.056 0.000 1.441 44 T CA 4.588 66.727 62.100 0.064 0.000 2.356 44 T CB -2.216 66.709 68.868 0.094 0.000 2.802 44 T HN 1.319 nan 8.240 nan 0.000 0.584 45 T N 2.456 117.081 114.554 0.118 0.000 2.946 45 T HA 0.357 4.707 4.350 -0.000 0.000 0.311 45 T C -0.890 173.857 174.700 0.079 0.000 1.063 45 T CA -0.223 61.945 62.100 0.114 0.000 1.139 45 T CB 1.098 70.072 68.868 0.176 0.000 0.994 45 T HN 0.597 nan 8.240 nan 0.000 0.547 46 P HA -0.035 nan 4.420 nan 0.000 0.223 46 P C 0.448 177.791 177.300 0.073 0.000 1.151 46 P CA 0.818 63.908 63.100 -0.017 0.000 0.787 46 P CB 0.128 31.827 31.700 -0.002 0.000 0.788 47 D N 0.607 121.105 120.400 0.163 0.000 2.741 47 D HA 0.010 4.650 4.640 -0.000 0.000 0.233 47 D C 0.615 177.159 176.300 0.407 0.000 1.160 47 D CA -0.665 53.491 54.000 0.260 0.000 1.003 47 D CB -0.455 40.469 40.800 0.207 0.000 1.064 47 D HN 0.184 nan 8.370 nan 0.000 0.503 48 W N 3.284 124.664 121.300 0.133 0.000 3.292 48 W HA 0.305 4.965 4.660 -0.000 0.000 0.263 48 W C -0.970 175.696 176.519 0.245 0.000 1.318 48 W CA -0.659 56.800 57.345 0.189 0.000 1.663 48 W CB -1.062 28.492 29.460 0.157 0.000 1.114 48 W HN 0.126 nan 8.180 nan 0.000 0.706 49 L N 1.281 122.670 121.223 0.278 0.000 2.703 49 L HA 0.462 4.802 4.340 -0.000 0.000 0.257 49 L C -1.571 175.305 176.870 0.011 0.000 0.923 49 L CA -0.920 53.945 54.840 0.041 0.000 0.936 49 L CB 1.621 43.458 42.059 -0.369 0.000 1.482 49 L HN -0.148 nan 8.230 nan 0.000 0.432 50 K N 4.839 125.132 120.400 -0.179 0.000 2.705 50 K HA 0.522 4.842 4.320 -0.000 0.000 0.238 50 K C -1.871 174.476 176.600 -0.422 0.000 0.996 50 K CA -0.332 55.750 56.287 -0.342 0.000 1.007 50 K CB 1.327 33.482 32.500 -0.575 0.000 1.206 50 K HN 0.450 nan 8.250 nan 0.000 0.488 51 V N 3.399 123.179 119.914 -0.225 0.000 2.217 51 V HA 0.089 4.209 4.120 -0.000 0.000 0.264 51 V C 0.353 176.381 176.094 -0.110 0.000 1.107 51 V CA -1.126 61.077 62.300 -0.162 0.000 0.913 51 V CB 0.404 32.161 31.823 -0.109 0.000 1.153 51 V HN 0.649 nan 8.190 nan 0.000 0.469 52 D N 3.391 123.719 120.400 -0.120 0.000 3.434 52 D HA -0.126 4.514 4.640 -0.000 0.000 0.215 52 D C 1.340 177.624 176.300 -0.028 0.000 1.157 52 D CA 1.044 55.006 54.000 -0.064 0.000 0.785 52 D CB 1.394 42.165 40.800 -0.048 0.000 1.164 52 D HN 0.444 nan 8.370 nan 0.000 0.580 53 V N 2.574 122.475 119.914 -0.021 0.000 2.270 53 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 53 V C 2.184 178.285 176.094 0.012 0.000 1.043 53 V CA 1.798 64.097 62.300 -0.003 0.000 1.014 53 V CB -0.774 31.049 31.823 0.001 0.000 0.645 53 V HN 0.573 nan 8.190 nan 0.000 0.447 54 E N 1.700 121.905 120.200 0.007 0.000 2.002 54 E HA -0.265 4.085 4.350 -0.000 0.000 0.205 54 E C 2.327 178.952 176.600 0.042 0.000 1.020 54 E CA 2.110 58.521 56.400 0.019 0.000 0.856 54 E CB -0.797 28.902 29.700 -0.002 0.000 0.788 54 E HN 0.461 nan 8.360 nan 0.000 0.477 55 R N 0.589 121.091 120.500 0.004 0.000 2.159 55 R HA -0.252 4.088 4.340 -0.000 0.000 0.252 55 R C 2.320 178.711 176.300 0.150 0.000 1.144 55 R CA 1.639 57.738 56.100 -0.002 0.000 0.961 55 R CB -1.493 28.774 30.300 -0.055 0.000 0.877 55 R HN 0.423 nan 8.270 nan 0.000 0.444 56 A N 1.831 124.719 122.820 0.114 0.000 1.870 56 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 56 A C 2.267 179.926 177.584 0.125 0.000 1.224 56 A CA 2.015 54.121 52.037 0.114 0.000 0.650 56 A CB -0.510 18.513 19.000 0.039 0.000 0.836 56 A HN 0.220 nan 8.150 nan 0.000 0.454 57 R N -1.837 118.710 120.500 0.077 0.000 2.147 57 R HA -0.199 4.141 4.340 -0.000 0.000 0.225 57 R C 2.063 178.442 176.300 0.132 0.000 1.120 57 R CA 1.900 58.034 56.100 0.058 0.000 0.891 57 R CB -1.665 28.655 30.300 0.035 0.000 0.822 57 R HN 0.703 nan 8.270 nan 0.000 0.433 58 Y N 0.310 120.628 120.300 0.030 0.000 2.003 58 Y HA -0.365 4.185 4.550 -0.000 0.000 0.261 58 Y C 2.415 178.412 175.900 0.163 0.000 1.211 58 Y CA 1.900 60.020 58.100 0.035 0.000 1.098 58 Y CB -1.081 37.340 38.460 -0.065 0.000 0.925 58 Y HN 0.241 nan 8.280 nan 0.000 0.498 59 W N 0.257 121.848 121.300 0.486 0.000 2.292 59 W HA -0.375 4.285 4.660 -0.000 0.000 0.330 59 W C 2.632 179.188 176.519 0.061 0.000 1.264 59 W CA 1.336 58.883 57.345 0.337 0.000 1.235 59 W CB -0.818 28.751 29.460 0.182 0.000 1.164 59 W HN 0.211 nan 8.180 nan 0.000 0.461 60 L N 0.897 122.284 121.223 0.272 0.000 2.119 60 L HA -0.474 3.866 4.340 -0.000 0.000 0.226 60 L C 2.566 179.438 176.870 0.004 0.000 1.093 60 L CA 2.124 56.998 54.840 0.057 0.000 0.806 60 L CB -1.681 40.370 42.059 -0.014 0.000 0.902 60 L HN 0.211 nan 8.230 nan 0.000 0.444 61 S N -0.006 115.680 115.700 -0.023 0.000 2.100 61 S HA -0.300 4.170 4.470 -0.000 0.000 0.516 61 S C 0.907 175.467 174.600 -0.066 0.000 0.932 61 S CA 1.617 59.759 58.200 -0.096 0.000 3.200 61 S CB -1.792 61.263 63.200 -0.241 0.000 2.242 61 S HN 0.274 nan 8.310 nan 0.000 0.513 62 V N -0.494 119.386 119.914 -0.057 0.000 2.377 62 V HA 0.612 4.732 4.120 -0.000 0.000 0.254 62 V C 1.772 177.848 176.094 -0.031 0.000 1.060 62 V CA -0.238 62.041 62.300 -0.034 0.000 1.068 62 V CB -1.011 30.803 31.823 -0.016 0.000 1.113 62 V HN 1.608 nan 8.190 nan 0.000 0.484 63 G N 3.378 112.154 108.800 -0.041 0.000 2.343 63 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 63 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 63 G C 0.750 175.609 174.900 -0.068 0.000 0.989 63 G CA 0.396 45.466 45.100 -0.049 0.000 0.627 63 G HN 2.171 nan 8.290 nan 0.000 0.549 64 A N 0.086 122.858 122.820 -0.080 0.000 2.522 64 A HA 0.380 4.700 4.320 -0.000 0.000 0.275 64 A C 0.562 178.091 177.584 -0.092 0.000 1.058 64 A CA 1.694 53.661 52.037 -0.115 0.000 0.880 64 A CB -0.137 18.812 19.000 -0.086 0.000 0.946 64 A HN 0.729 nan 8.150 nan 0.000 0.526 65 Q N 2.949 122.695 119.800 -0.090 0.000 2.235 65 Q HA 0.652 4.992 4.340 -0.000 0.000 0.256 65 Q C -2.452 173.513 176.000 -0.059 0.000 0.951 65 Q CA -1.501 54.265 55.803 -0.062 0.000 0.890 65 Q CB 2.574 31.284 28.738 -0.046 0.000 1.279 65 Q HN 0.593 nan 8.270 nan 0.000 0.444 66 P HA 0.283 nan 4.420 nan 0.000 0.298 66 P C -1.041 176.255 177.300 -0.007 0.000 1.341 66 P CA -0.624 62.460 63.100 -0.026 0.000 1.032 66 P CB 1.795 33.482 31.700 -0.021 0.000 1.386 67 T N 1.235 115.788 114.554 -0.000 0.000 2.788 67 T HA -0.020 4.330 4.350 -0.000 0.000 0.333 67 T C 1.004 175.712 174.700 0.013 0.000 1.090 67 T CA 0.644 62.749 62.100 0.008 0.000 1.094 67 T CB -0.183 68.694 68.868 0.015 0.000 0.999 67 T HN 0.395 nan 8.240 nan 0.000 0.549 68 D N 1.216 121.625 120.400 0.015 0.000 2.075 68 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 68 D C 2.440 178.751 176.300 0.019 0.000 0.985 68 D CA 1.891 55.903 54.000 0.020 0.000 0.834 68 D CB -0.899 39.911 40.800 0.016 0.000 0.987 68 D HN 0.743 nan 8.370 nan 0.000 0.452 69 T N -0.067 114.493 114.554 0.011 0.000 2.751 69 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 69 T C 1.960 176.667 174.700 0.012 0.000 1.045 69 T CA 1.691 63.794 62.100 0.005 0.000 1.142 69 T CB -0.648 68.216 68.868 -0.005 0.000 0.851 69 T HN 0.184 nan 8.240 nan 0.000 0.474 70 A N 2.781 125.610 122.820 0.016 0.000 1.834 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 70 A C 2.422 180.020 177.584 0.023 0.000 1.203 70 A CA 2.330 54.379 52.037 0.019 0.000 0.621 70 A CB -1.002 18.007 19.000 0.014 0.000 0.841 70 A HN 0.589 nan 8.150 nan 0.000 0.446 71 R N -0.169 120.353 120.500 0.037 0.000 2.134 71 R HA -0.270 4.070 4.340 -0.000 0.000 0.248 71 R C 2.403 178.767 176.300 0.106 0.000 1.143 71 R CA 2.330 58.479 56.100 0.082 0.000 0.957 71 R CB -0.518 29.849 30.300 0.112 0.000 0.867 71 R HN 0.570 nan 8.270 nan 0.000 0.441 72 R N 0.889 121.424 120.500 0.057 0.000 2.083 72 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 72 R C 2.265 178.558 176.300 -0.012 0.000 1.137 72 R CA 1.675 57.789 56.100 0.024 0.000 0.951 72 R CB -0.785 29.511 30.300 -0.007 0.000 0.851 72 R HN 0.454 nan 8.270 nan 0.000 0.434 73 L N 1.421 122.619 121.223 -0.041 0.000 1.989 73 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 73 L C 2.349 179.173 176.870 -0.077 0.000 1.071 73 L CA 1.698 56.469 54.840 -0.114 0.000 0.749 73 L CB -1.032 40.969 42.059 -0.096 0.000 0.890 73 L HN 0.358 nan 8.230 nan 0.000 0.431 74 L N -0.515 120.700 121.223 -0.013 0.000 2.017 74 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 74 L C 2.937 179.846 176.870 0.064 0.000 1.073 74 L CA 1.236 56.081 54.840 0.009 0.000 0.745 74 L CB -0.462 41.603 42.059 0.011 0.000 0.894 74 L HN 0.367 nan 8.230 nan 0.000 0.432 75 R N -0.181 120.417 120.500 0.163 0.000 2.097 75 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 75 R C 2.224 178.574 176.300 0.083 0.000 1.135 75 R CA 2.038 58.286 56.100 0.247 0.000 0.934 75 R CB -0.593 29.840 30.300 0.223 0.000 0.846 75 R HN 0.434 nan 8.270 nan 0.000 0.431 76 Q N 0.378 120.186 119.800 0.014 0.000 2.012 76 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 76 Q C 1.868 177.854 176.000 -0.023 0.000 1.009 76 Q CA 2.615 58.400 55.803 -0.031 0.000 0.866 76 Q CB -0.455 28.230 28.738 -0.089 0.000 0.945 76 Q HN 0.425 nan 8.270 nan 0.000 0.414 77 A N -0.080 122.714 122.820 -0.044 0.000 1.923 77 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 77 A C 1.460 179.042 177.584 -0.002 0.000 1.258 77 A CA 2.888 54.901 52.037 -0.040 0.000 0.670 77 A CB -1.232 17.742 19.000 -0.044 0.000 0.834 77 A HN 1.138 nan 8.150 nan 0.000 0.470 78 G N -3.560 105.257 108.800 0.029 0.000 2.932 78 G HA2 0.178 4.138 3.960 -0.000 0.000 0.180 78 G HA3 0.178 4.138 3.960 -0.000 0.000 0.180 78 G C -0.037 174.895 174.900 0.053 0.000 1.072 78 G CA -0.034 45.093 45.100 0.045 0.000 0.997 78 G HN 1.195 nan 8.290 nan 0.000 0.541 79 V N -0.464 119.501 119.914 0.085 0.000 3.392 79 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 79 V C 0.964 177.120 176.094 0.103 0.000 1.561 79 V CA 0.479 62.813 62.300 0.057 0.000 1.056 79 V CB 0.158 31.991 31.823 0.016 0.000 0.882 79 V HN 0.571 nan 8.190 nan 0.000 0.440 80 F N 0.789 120.736 119.950 -0.006 0.000 2.772 80 F HA 0.445 4.972 4.527 -0.000 0.000 0.316 80 F C 1.023 176.819 175.800 -0.006 0.000 1.114 80 F CA -0.583 57.414 58.000 -0.006 0.000 1.191 80 F CB 0.738 39.731 39.000 -0.010 0.000 1.065 80 F HN -0.034 nan 8.300 nan 0.000 0.534 81 R N 2.413 123.031 120.500 0.197 0.000 2.408 81 R HA 0.041 4.381 4.340 -0.000 0.000 0.308 81 R C 1.346 177.699 176.300 0.088 0.000 1.210 81 R CA -0.116 56.035 56.100 0.087 0.000 1.115 81 R CB 0.410 30.738 30.300 0.047 0.000 1.127 81 R HN 0.416 nan 8.270 nan 0.000 0.523 82 Q N 2.719 122.576 119.800 0.096 0.000 2.615 82 Q HA -0.152 4.188 4.340 -0.000 0.000 0.220 82 Q C -0.327 175.700 176.000 0.045 0.000 0.981 82 Q CA 0.599 56.451 55.803 0.082 0.000 0.939 82 Q CB 0.155 28.944 28.738 0.085 0.000 0.982 82 Q HN 0.520 nan 8.270 nan 0.000 0.550 83 E N 0.000 120.220 120.200 0.033 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.412 56.400 0.021 0.000 0.976 83 E CB 0.000 29.712 29.700 0.020 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440