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 3kis_1_p 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 1.817 121.721 119.914 -0.016 0.000 2.715 2 V HA 0.521 4.641 4.120 0.000 0.000 0.299 2 V C -0.299 175.765 176.094 -0.049 0.000 1.054 2 V CA 0.407 62.676 62.300 -0.052 0.000 1.077 2 V CB 0.576 32.354 31.823 -0.074 0.000 0.972 2 V HN 0.852 nan 8.190 nan 0.000 0.484 3 K N 4.556 124.910 120.400 -0.076 0.000 2.439 3 K HA 0.645 4.965 4.320 0.000 0.000 0.260 3 K C -1.803 174.747 176.600 -0.083 0.000 1.032 3 K CA -0.955 55.299 56.287 -0.054 0.000 0.882 3 K CB 2.205 34.688 32.500 -0.029 0.000 1.420 3 K HN 0.523 nan 8.250 nan 0.000 0.455 4 I N 2.350 122.894 120.570 -0.044 0.000 2.411 4 I HA 0.344 4.514 4.170 0.000 0.000 0.284 4 I C -0.267 175.838 176.117 -0.020 0.000 1.012 4 I CA -0.235 61.039 61.300 -0.043 0.000 1.119 4 I CB 1.290 39.286 38.000 -0.007 0.000 1.261 4 I HN 0.555 nan 8.210 nan 0.000 0.448 5 R N 4.512 125.000 120.500 -0.020 0.000 2.870 5 R HA 0.795 5.135 4.340 0.000 0.000 0.262 5 R C -1.750 174.569 176.300 0.032 0.000 1.112 5 R CA -1.029 55.072 56.100 0.002 0.000 0.976 5 R CB 0.928 31.234 30.300 0.009 0.000 1.261 5 R HN 0.156 nan 8.270 nan 0.000 0.453 6 L N 0.916 122.178 121.223 0.066 0.000 2.307 6 L HA 0.580 4.920 4.340 0.000 0.000 0.282 6 L C -0.286 176.721 176.870 0.229 0.000 1.051 6 L CA -0.237 54.709 54.840 0.177 0.000 0.804 6 L CB 1.670 43.810 42.059 0.134 0.000 1.197 6 L HN 0.853 nan 8.230 nan 0.000 0.431 7 A N 4.105 127.063 122.820 0.230 0.000 2.508 7 A HA 0.481 4.801 4.320 0.000 0.000 0.336 7 A C 0.224 177.701 177.584 -0.177 0.000 1.360 7 A CA -0.685 51.368 52.037 0.027 0.000 0.841 7 A CB 0.029 19.049 19.000 0.033 0.000 1.136 7 A HN 0.699 nan 8.150 nan 0.000 0.489 8 R N 1.264 121.628 120.500 -0.226 0.000 2.619 8 R HA 0.258 4.598 4.340 0.000 0.000 0.268 8 R C -0.883 175.049 176.300 -0.614 0.000 0.990 8 R CA 1.189 56.977 56.100 -0.519 0.000 1.092 8 R CB 0.130 30.148 30.300 -0.470 0.000 0.935 8 R HN 0.595 nan 8.270 nan 0.000 0.415 9 F N 0.630 120.491 119.950 -0.148 0.000 3.585 9 F HA 0.451 4.978 4.527 0.000 0.000 0.307 9 F C 1.319 177.080 175.800 -0.064 0.000 1.405 9 F CA 0.413 58.380 58.000 -0.055 0.000 0.986 9 F CB -0.226 38.776 39.000 0.004 0.000 1.695 9 F HN 0.756 nan 8.300 nan 0.000 0.470 10 G N 0.648 109.574 108.800 0.210 0.000 2.596 10 G HA2 -0.145 3.815 3.960 0.000 0.000 0.295 10 G HA3 -0.145 3.815 3.960 0.000 0.000 0.295 10 G C -0.260 174.659 174.900 0.032 0.000 1.240 10 G CA 0.121 45.248 45.100 0.044 0.000 0.985 10 G HN 0.799 nan 8.290 nan 0.000 0.555 11 S N -0.738 114.980 115.700 0.030 0.000 2.810 11 S HA 0.625 5.095 4.470 0.000 0.000 0.315 11 S C 0.067 174.661 174.600 -0.010 0.000 1.138 11 S CA -0.292 57.912 58.200 0.007 0.000 0.889 11 S CB 1.843 65.049 63.200 0.011 0.000 1.236 11 S HN 0.826 nan 8.310 nan 0.000 0.548 12 K N 0.525 120.898 120.400 -0.045 0.000 2.319 12 K HA 0.058 4.378 4.320 0.000 0.000 0.265 12 K C -0.454 176.116 176.600 -0.050 0.000 1.000 12 K CA 0.093 56.299 56.287 -0.134 0.000 0.943 12 K CB 0.023 32.398 32.500 -0.208 0.000 0.950 12 K HN 0.699 nan 8.250 nan 0.000 0.485 13 H N 0.562 119.638 119.070 0.011 0.000 2.636 13 H HA -0.224 4.332 4.556 0.000 0.000 0.312 13 H C -0.737 174.606 175.328 0.024 0.000 1.106 13 H CA 1.269 57.326 56.048 0.014 0.000 1.139 13 H CB -1.230 28.539 29.762 0.011 0.000 1.423 13 H HN 0.626 nan 8.280 nan 0.000 0.407 14 N N -0.766 118.006 118.700 0.121 0.000 2.728 14 N HA 0.158 4.898 4.740 0.000 0.000 0.221 14 N C -3.016 172.587 175.510 0.154 0.000 1.412 14 N CA -0.952 52.179 53.050 0.135 0.000 1.003 14 N CB 0.825 39.396 38.487 0.141 0.000 1.525 14 N HN -0.075 nan 8.380 nan 0.000 0.552 15 P HA 0.154 nan 4.420 nan 0.000 0.267 15 P C -1.013 176.247 177.300 -0.067 0.000 1.201 15 P CA 0.670 63.735 63.100 -0.058 0.000 0.775 15 P CB 0.329 32.041 31.700 0.020 0.000 0.854 16 H N -0.136 118.830 119.070 -0.174 0.000 3.343 16 H HA 0.254 4.811 4.556 0.000 0.000 0.330 16 H C -0.818 174.536 175.328 0.043 0.000 1.405 16 H CA -0.221 55.842 56.048 0.026 0.000 1.622 16 H CB -0.222 29.576 29.762 0.060 0.000 2.184 16 H HN 0.288 nan 8.280 nan 0.000 0.433 17 Y N 1.010 121.464 120.300 0.256 0.000 2.436 17 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 17 Y C 0.742 176.886 175.900 0.408 0.000 1.318 17 Y CA -0.885 57.399 58.100 0.307 0.000 1.493 17 Y CB 0.903 39.529 38.460 0.277 0.000 1.547 17 Y HN 0.350 nan 8.280 nan 0.000 0.549 18 R N 0.966 121.790 120.500 0.540 0.000 2.921 18 R HA 0.336 4.676 4.340 0.000 0.000 0.269 18 R C -1.809 174.627 176.300 0.227 0.000 1.696 18 R CA -0.547 55.802 56.100 0.415 0.000 1.161 18 R CB 0.147 30.757 30.300 0.517 0.000 1.337 18 R HN 0.593 nan 8.270 nan 0.000 0.496 19 I N 2.856 123.535 120.570 0.182 0.000 2.989 19 I HA -0.114 4.056 4.170 0.000 0.000 0.311 19 I C 0.203 176.303 176.117 -0.029 0.000 1.221 19 I CA 1.172 62.510 61.300 0.063 0.000 1.449 19 I CB 0.607 38.621 38.000 0.023 0.000 1.325 19 I HN 0.262 nan 8.210 nan 0.000 0.557 20 V N 7.006 126.875 119.914 -0.075 0.000 3.147 20 V HA 0.488 4.608 4.120 0.000 0.000 0.299 20 V C -1.349 174.645 176.094 -0.167 0.000 1.302 20 V CA -0.865 61.315 62.300 -0.200 0.000 1.015 20 V CB 2.495 34.069 31.823 -0.415 0.000 1.086 20 V HN 0.420 nan 8.190 nan 0.000 0.437 21 V N 5.070 124.840 119.914 -0.240 0.000 2.439 21 V HA 0.906 5.026 4.120 0.000 0.000 0.282 21 V C -0.093 175.865 176.094 -0.226 0.000 1.039 21 V CA 1.148 63.247 62.300 -0.335 0.000 0.913 21 V CB 1.301 32.646 31.823 -0.795 0.000 0.983 21 V HN 1.282 nan 8.190 nan 0.000 0.460 22 T N 4.084 118.536 114.554 -0.169 0.000 2.775 22 T HA 0.206 4.556 4.350 0.000 0.000 0.320 22 T C -1.674 172.983 174.700 -0.072 0.000 1.597 22 T CA -0.604 61.451 62.100 -0.075 0.000 1.022 22 T CB 1.564 70.451 68.868 0.032 0.000 1.485 22 T HN 0.869 nan 8.240 nan 0.000 0.494 23 D N 1.646 122.020 120.400 -0.043 0.000 2.348 23 D HA 0.384 5.024 4.640 0.000 0.000 0.253 23 D C 1.413 177.704 176.300 -0.015 0.000 1.161 23 D CA 0.359 54.340 54.000 -0.030 0.000 0.876 23 D CB 1.683 42.472 40.800 -0.018 0.000 1.160 23 D HN 0.705 nan 8.370 nan 0.000 0.459 24 A N 5.581 128.393 122.820 -0.014 0.000 1.958 24 A HA -0.235 4.085 4.320 0.000 0.000 0.221 24 A C 1.863 179.447 177.584 -0.001 0.000 1.178 24 A CA 1.246 53.279 52.037 -0.006 0.000 0.642 24 A CB -0.271 18.727 19.000 -0.004 0.000 0.816 24 A HN 0.726 nan 8.150 nan 0.000 0.453 25 R N -0.865 119.634 120.500 -0.001 0.000 2.346 25 R HA 0.068 4.408 4.340 0.000 0.000 0.199 25 R C 0.390 176.691 176.300 0.001 0.000 1.015 25 R CA 0.004 56.105 56.100 0.000 0.000 1.058 25 R CB -0.089 30.212 30.300 0.001 0.000 0.921 25 R HN 0.291 nan 8.270 nan 0.000 0.475 26 R N 1.829 122.331 120.500 0.002 0.000 2.541 26 R HA 0.218 4.558 4.340 0.000 0.000 0.263 26 R C 0.414 176.717 176.300 0.005 0.000 1.112 26 R CA -0.251 55.852 56.100 0.005 0.000 1.170 26 R CB 0.658 30.965 30.300 0.013 0.000 1.167 26 R HN 0.037 nan 8.270 nan 0.000 0.582 27 K N 1.010 121.413 120.400 0.004 0.000 2.107 27 K HA 0.154 4.474 4.320 0.000 0.000 0.251 27 K C 1.195 177.796 176.600 0.002 0.000 1.012 27 K CA -0.497 55.789 56.287 -0.001 0.000 0.920 27 K CB 0.989 33.485 32.500 -0.007 0.000 1.033 27 K HN 0.443 nan 8.250 nan 0.000 0.478 28 R N 0.992 121.487 120.500 -0.009 0.000 2.096 28 R HA -0.159 4.181 4.340 0.000 0.000 0.229 28 R C 0.501 176.781 176.300 -0.033 0.000 1.134 28 R CA 2.178 58.270 56.100 -0.013 0.000 0.917 28 R CB -0.115 30.171 30.300 -0.023 0.000 0.832 28 R HN 0.598 nan 8.270 nan 0.000 0.430 29 D N 0.184 120.536 120.400 -0.080 0.000 2.352 29 D HA 0.140 4.780 4.640 0.000 0.000 0.236 29 D C 0.317 176.598 176.300 -0.030 0.000 1.148 29 D CA 0.511 54.426 54.000 -0.142 0.000 0.844 29 D CB 0.321 40.984 40.800 -0.228 0.000 0.933 29 D HN 0.428 nan 8.370 nan 0.000 0.507 30 G N 0.170 108.974 108.800 0.007 0.000 2.535 30 G HA2 0.120 4.081 3.960 0.000 0.000 0.282 30 G HA3 0.120 4.081 3.960 0.000 0.000 0.282 30 G C -0.070 174.835 174.900 0.009 0.000 1.350 30 G CA -0.780 44.325 45.100 0.009 0.000 1.039 30 G HN 0.069 nan 8.290 nan 0.000 0.509 31 K N 0.124 120.498 120.400 -0.043 0.000 2.453 31 K HA 0.096 4.416 4.320 0.000 0.000 0.280 31 K C -0.598 175.978 176.600 -0.040 0.000 1.045 31 K CA 0.021 56.235 56.287 -0.122 0.000 1.059 31 K CB -0.183 32.263 32.500 -0.090 0.000 0.901 31 K HN 0.500 nan 8.250 nan 0.000 0.475 32 Y N 2.893 123.210 120.300 0.028 0.000 2.496 32 Y HA 0.304 4.854 4.550 0.000 0.000 0.331 32 Y C 1.013 176.902 175.900 -0.018 0.000 1.140 32 Y CA -1.602 56.498 58.100 0.000 0.000 1.166 32 Y CB 0.525 39.000 38.460 0.025 0.000 1.249 32 Y HN 0.242 nan 8.280 nan 0.000 0.479 33 I N 0.231 120.917 120.570 0.193 0.000 2.113 33 I HA -0.090 4.080 4.170 0.000 0.000 0.238 33 I C 0.639 176.877 176.117 0.202 0.000 1.070 33 I CA 1.429 62.775 61.300 0.076 0.000 1.332 33 I CB -0.982 36.904 38.000 -0.189 0.000 1.044 33 I HN 0.884 nan 8.210 nan 0.000 0.402 34 E N 0.470 120.785 120.200 0.190 0.000 2.372 34 E HA 0.242 4.592 4.350 0.000 0.000 0.279 34 E C -1.023 175.574 176.600 -0.005 0.000 0.946 34 E CA -0.678 55.856 56.400 0.225 0.000 0.769 34 E CB 2.438 32.324 29.700 0.310 0.000 1.230 34 E HN 0.064 nan 8.360 nan 0.000 0.442 35 K N 4.500 124.896 120.400 -0.007 0.000 2.201 35 K HA 0.388 4.708 4.320 0.000 0.000 0.278 35 K C -0.092 176.500 176.600 -0.013 0.000 1.027 35 K CA -0.418 55.749 56.287 -0.200 0.000 0.909 35 K CB 0.487 32.933 32.500 -0.091 0.000 1.062 35 K HN 0.531 nan 8.250 nan 0.000 0.465 36 I N 0.976 121.532 120.570 -0.024 0.000 2.948 36 I HA 0.473 4.643 4.170 0.000 0.000 0.308 36 I C -0.367 175.751 176.117 0.002 0.000 1.478 36 I CA -0.524 60.794 61.300 0.031 0.000 0.843 36 I CB 0.985 39.035 38.000 0.082 0.000 2.100 36 I HN 0.764 nan 8.210 nan 0.000 0.625 37 G N 2.340 111.149 108.800 0.015 0.000 2.784 37 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 37 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 37 G C -0.920 174.007 174.900 0.045 0.000 1.156 37 G CA -0.393 44.668 45.100 -0.065 0.000 0.757 37 G HN 0.777 nan 8.290 nan 0.000 0.642 38 Y N -0.494 119.877 120.300 0.118 0.000 2.645 38 Y HA 0.903 5.454 4.550 0.000 0.000 0.341 38 Y C 0.180 176.258 175.900 0.297 0.000 1.234 38 Y CA -1.410 56.807 58.100 0.195 0.000 1.352 38 Y CB 0.988 39.549 38.460 0.169 0.000 1.556 38 Y HN 1.543 nan 8.280 nan 0.000 0.607 39 Y N 0.447 120.992 120.300 0.407 0.000 2.168 39 Y HA 0.199 4.749 4.550 0.000 0.000 0.313 39 Y C -2.307 173.799 175.900 0.344 0.000 1.290 39 Y CA -1.794 56.478 58.100 0.287 0.000 1.410 39 Y CB 0.570 39.128 38.460 0.162 0.000 1.306 39 Y HN 0.790 nan 8.280 nan 0.000 0.384 40 D N 9.082 129.359 120.400 -0.206 0.000 2.396 40 D HA 0.385 5.025 4.640 0.000 0.000 0.225 40 D C -1.925 174.013 176.300 -0.604 0.000 1.121 40 D CA -2.498 51.259 54.000 -0.404 0.000 0.853 40 D CB 1.808 42.525 40.800 -0.139 0.000 1.043 40 D HN 0.378 nan 8.370 nan 0.000 0.500 41 P HA -0.044 nan 4.420 nan 0.000 0.239 41 P C 0.602 177.779 177.300 -0.205 0.000 1.184 41 P CA 0.432 63.295 63.100 -0.395 0.000 0.760 41 P CB 0.407 32.037 31.700 -0.117 0.000 0.884 42 R N -0.194 120.159 120.500 -0.245 0.000 2.404 42 R HA 0.139 4.479 4.340 0.000 0.000 0.237 42 R C 0.271 176.399 176.300 -0.287 0.000 0.907 42 R CA -0.225 55.746 56.100 -0.214 0.000 1.063 42 R CB 0.051 30.267 30.300 -0.141 0.000 1.134 42 R HN -0.062 nan 8.270 nan 0.000 0.529 43 K N 0.377 120.576 120.400 -0.335 0.000 3.035 43 K HA -0.149 4.171 4.320 0.000 0.000 0.262 43 K C 0.374 176.875 176.600 -0.165 0.000 1.024 43 K CA 1.302 57.330 56.287 -0.431 0.000 0.748 43 K CB -2.414 29.388 32.500 -1.165 0.000 1.247 43 K HN 0.336 nan 8.250 nan 0.000 0.482 44 T N -2.751 111.770 114.554 -0.055 0.000 3.361 44 T HA 0.072 4.423 4.350 0.000 0.000 0.251 44 T C 0.435 175.175 174.700 0.066 0.000 1.131 44 T CA 0.240 62.341 62.100 0.002 0.000 1.001 44 T CB 0.108 68.993 68.868 0.028 0.000 1.003 44 T HN 0.257 nan 8.240 nan 0.000 0.558 45 T N 2.332 116.958 114.554 0.120 0.000 2.942 45 T HA 0.376 4.727 4.350 0.000 0.000 0.327 45 T C -2.467 172.403 174.700 0.283 0.000 1.360 45 T CA -1.180 61.025 62.100 0.176 0.000 1.055 45 T CB 2.487 71.467 68.868 0.187 0.000 1.261 45 T HN -0.225 nan 8.240 nan 0.000 0.485 46 P HA 0.096 nan 4.420 nan 0.000 0.242 46 P C -0.217 177.223 177.300 0.234 0.000 1.198 46 P CA 0.755 64.004 63.100 0.248 0.000 0.756 46 P CB 0.275 32.065 31.700 0.149 0.000 0.911 47 D N -0.041 120.513 120.400 0.257 0.000 2.952 47 D HA 0.053 4.693 4.640 0.000 0.000 0.373 47 D C 0.548 176.990 176.300 0.238 0.000 1.360 47 D CA -0.333 53.765 54.000 0.164 0.000 0.788 47 D CB -0.204 40.712 40.800 0.194 0.000 1.192 47 D HN 0.314 nan 8.370 nan 0.000 0.462 48 W N 1.442 122.832 121.300 0.149 0.000 3.441 48 W HA 0.406 5.066 4.660 0.000 0.000 0.361 48 W C -0.439 176.209 176.519 0.215 0.000 1.184 48 W CA -0.470 56.965 57.345 0.149 0.000 1.746 48 W CB -0.546 28.954 29.460 0.066 0.000 0.961 48 W HN -0.004 nan 8.180 nan 0.000 0.787 49 L N 1.240 122.433 121.223 -0.051 0.000 4.439 49 L HA 0.315 4.655 4.340 0.000 0.000 0.261 49 L C -1.706 174.958 176.870 -0.342 0.000 1.052 49 L CA -0.814 53.930 54.840 -0.160 0.000 1.191 49 L CB 0.608 42.513 42.059 -0.256 0.000 1.969 49 L HN -0.026 nan 8.230 nan 0.000 0.580 50 K N 3.574 123.656 120.400 -0.531 0.000 2.435 50 K HA 0.942 5.263 4.320 0.000 0.000 0.251 50 K C -1.923 174.459 176.600 -0.364 0.000 0.954 50 K CA -0.579 55.413 56.287 -0.493 0.000 0.820 50 K CB 2.647 34.708 32.500 -0.731 0.000 1.292 50 K HN 0.458 nan 8.250 nan 0.000 0.436 51 V N 2.413 122.196 119.914 -0.218 0.000 2.752 51 V HA 0.092 4.212 4.120 0.000 0.000 0.302 51 V C -0.778 175.265 176.094 -0.085 0.000 1.133 51 V CA -1.017 61.201 62.300 -0.136 0.000 0.919 51 V CB 1.809 33.564 31.823 -0.114 0.000 1.026 51 V HN 0.787 nan 8.190 nan 0.000 0.429 52 D N 3.526 123.897 120.400 -0.048 0.000 2.767 52 D HA 0.056 4.696 4.640 0.000 0.000 0.231 52 D C 1.533 177.817 176.300 -0.026 0.000 1.105 52 D CA 0.366 54.350 54.000 -0.025 0.000 1.024 52 D CB 0.557 41.359 40.800 0.004 0.000 1.123 52 D HN 0.505 nan 8.370 nan 0.000 0.470 53 V N 0.227 120.113 119.914 -0.047 0.000 2.353 53 V HA -0.320 3.800 4.120 0.000 0.000 0.260 53 V C 2.080 178.144 176.094 -0.050 0.000 1.091 53 V CA 1.609 63.875 62.300 -0.058 0.000 1.088 53 V CB -0.514 31.271 31.823 -0.063 0.000 0.672 53 V HN 0.279 nan 8.190 nan 0.000 0.455 54 E N 0.482 120.658 120.200 -0.040 0.000 2.049 54 E HA -0.208 4.142 4.350 0.000 0.000 0.198 54 E C 2.502 179.082 176.600 -0.033 0.000 1.007 54 E CA 1.985 58.361 56.400 -0.039 0.000 0.809 54 E CB -0.308 29.367 29.700 -0.040 0.000 0.749 54 E HN 0.662 nan 8.360 nan 0.000 0.450 55 R N 0.040 120.524 120.500 -0.027 0.000 2.062 55 R HA 0.027 4.367 4.340 0.000 0.000 0.229 55 R C 2.385 178.723 176.300 0.064 0.000 1.128 55 R CA 0.934 57.021 56.100 -0.021 0.000 0.960 55 R CB -0.655 29.649 30.300 0.008 0.000 0.855 55 R HN 0.116 nan 8.270 nan 0.000 0.432 56 A N 1.741 124.604 122.820 0.071 0.000 1.971 56 A HA -0.252 4.068 4.320 0.000 0.000 0.222 56 A C 2.239 179.835 177.584 0.019 0.000 1.182 56 A CA 1.709 53.789 52.037 0.072 0.000 0.649 56 A CB -0.484 18.501 19.000 -0.024 0.000 0.818 56 A HN 0.275 nan 8.150 nan 0.000 0.458 57 R N -2.596 117.880 120.500 -0.039 0.000 2.062 57 R HA -0.084 4.256 4.340 0.000 0.000 0.229 57 R C 2.185 178.454 176.300 -0.052 0.000 1.128 57 R CA 1.426 57.477 56.100 -0.083 0.000 0.960 57 R CB -0.573 29.671 30.300 -0.093 0.000 0.855 57 R HN 0.701 nan 8.270 nan 0.000 0.432 58 Y N 0.497 120.703 120.300 -0.157 0.000 2.014 58 Y HA -0.339 4.211 4.550 0.000 0.000 0.272 58 Y C 1.806 177.600 175.900 -0.177 0.000 1.164 58 Y CA 1.821 59.774 58.100 -0.244 0.000 1.114 58 Y CB -0.753 37.441 38.460 -0.442 0.000 0.961 58 Y HN 0.089 nan 8.280 nan 0.000 0.489 59 W N 0.270 121.667 121.300 0.161 0.000 2.336 59 W HA -0.243 4.417 4.660 0.000 0.000 0.277 59 W C 2.200 178.666 176.519 -0.087 0.000 1.211 59 W CA 0.872 58.252 57.345 0.057 0.000 1.187 59 W CB -0.264 29.268 29.460 0.121 0.000 1.132 59 W HN 0.199 nan 8.180 nan 0.000 0.562 60 L N -0.262 121.012 121.223 0.085 0.000 2.209 60 L HA -0.128 4.212 4.340 0.000 0.000 0.207 60 L C 2.686 179.517 176.870 -0.066 0.000 1.094 60 L CA 1.296 56.139 54.840 0.006 0.000 0.790 60 L CB -0.830 41.197 42.059 -0.054 0.000 0.932 60 L HN -0.047 nan 8.230 nan 0.000 0.447 61 S N -0.110 115.491 115.700 -0.164 0.000 2.423 61 S HA -0.100 4.370 4.470 0.000 0.000 0.231 61 S C 1.510 175.980 174.600 -0.217 0.000 1.014 61 S CA 0.966 59.045 58.200 -0.203 0.000 0.965 61 S CB -0.587 62.450 63.200 -0.272 0.000 0.785 61 S HN 0.308 nan 8.310 nan 0.000 0.495 62 V N -1.791 117.965 119.914 -0.264 0.000 3.514 62 V HA 0.639 4.759 4.120 0.000 0.000 0.301 62 V C 0.925 177.005 176.094 -0.023 0.000 1.346 62 V CA -0.407 61.793 62.300 -0.168 0.000 1.156 62 V CB -1.232 30.462 31.823 -0.215 0.000 1.029 62 V HN 0.813 nan 8.190 nan 0.000 0.428 63 G N 0.073 108.865 108.800 -0.014 0.000 3.429 63 G HA2 0.386 4.347 3.960 0.000 0.000 0.605 63 G HA3 0.386 4.347 3.960 0.000 0.000 0.605 63 G C -0.267 174.668 174.900 0.058 0.000 0.973 63 G CA 0.002 45.114 45.100 0.021 0.000 0.774 63 G HN 2.096 nan 8.290 nan 0.000 0.422 64 A N 3.647 126.502 122.820 0.059 0.000 2.626 64 A HA 0.642 4.962 4.320 0.000 0.000 0.293 64 A C 0.011 177.622 177.584 0.045 0.000 1.111 64 A CA -0.491 51.581 52.037 0.057 0.000 0.874 64 A CB 0.872 19.932 19.000 0.100 0.000 1.451 64 A HN 0.831 nan 8.150 nan 0.000 0.396 65 Q N 2.623 122.441 119.800 0.031 0.000 2.330 65 Q HA 0.291 4.631 4.340 0.000 0.000 0.279 65 Q C -2.382 173.636 176.000 0.030 0.000 1.024 65 Q CA -0.759 55.065 55.803 0.035 0.000 0.900 65 Q CB 0.767 29.519 28.738 0.023 0.000 1.221 65 Q HN 0.582 nan 8.270 nan 0.000 0.396 66 P HA 0.227 nan 4.420 nan 0.000 0.295 66 P C -0.731 176.584 177.300 0.025 0.000 1.319 66 P CA -0.537 62.587 63.100 0.040 0.000 0.940 66 P CB 1.297 33.045 31.700 0.081 0.000 1.192 67 T N 0.973 115.532 114.554 0.007 0.000 2.791 67 T HA -0.007 4.343 4.350 0.000 0.000 0.323 67 T C 1.188 175.882 174.700 -0.011 0.000 1.082 67 T CA 0.145 62.242 62.100 -0.005 0.000 1.084 67 T CB 0.059 68.918 68.868 -0.015 0.000 0.992 67 T HN 0.400 nan 8.240 nan 0.000 0.547 68 D N 0.836 121.224 120.400 -0.021 0.000 2.097 68 D HA -0.083 4.557 4.640 0.000 0.000 0.197 68 D C 2.371 178.641 176.300 -0.051 0.000 0.984 68 D CA 1.574 55.554 54.000 -0.033 0.000 0.826 68 D CB -0.498 40.282 40.800 -0.033 0.000 0.973 68 D HN 0.721 nan 8.370 nan 0.000 0.460 69 T N -0.964 113.555 114.554 -0.057 0.000 3.113 69 T HA 0.146 4.496 4.350 0.000 0.000 0.263 69 T C 1.604 176.233 174.700 -0.118 0.000 1.143 69 T CA 1.137 63.185 62.100 -0.086 0.000 1.090 69 T CB 0.080 68.895 68.868 -0.088 0.000 0.922 69 T HN 0.048 nan 8.240 nan 0.000 0.521 70 A N 1.586 124.357 122.820 -0.082 0.000 1.887 70 A HA 0.242 4.562 4.320 0.000 0.000 0.212 70 A C 2.406 179.969 177.584 -0.035 0.000 1.198 70 A CA 0.960 52.950 52.037 -0.078 0.000 0.628 70 A CB -0.670 18.309 19.000 -0.035 0.000 0.847 70 A HN 0.525 nan 8.150 nan 0.000 0.449 71 R N 0.075 120.579 120.500 0.007 0.000 2.119 71 R HA -0.223 4.117 4.340 0.000 0.000 0.246 71 R C 2.361 178.658 176.300 -0.005 0.000 1.146 71 R CA 1.941 58.081 56.100 0.068 0.000 0.962 71 R CB -0.390 29.906 30.300 -0.007 0.000 0.863 71 R HN 0.544 nan 8.270 nan 0.000 0.442 72 R N 0.699 121.153 120.500 -0.076 0.000 2.113 72 R HA -0.160 4.180 4.340 0.000 0.000 0.231 72 R C 2.364 178.612 176.300 -0.086 0.000 1.129 72 R CA 2.150 58.192 56.100 -0.098 0.000 0.915 72 R CB -0.619 29.619 30.300 -0.103 0.000 0.837 72 R HN 0.338 nan 8.270 nan 0.000 0.430 73 L N 1.044 122.177 121.223 -0.150 0.000 2.357 73 L HA -0.224 4.117 4.340 0.000 0.000 0.220 73 L C 2.134 178.946 176.870 -0.096 0.000 1.123 73 L CA 0.709 55.423 54.840 -0.209 0.000 0.782 73 L CB -0.251 41.575 42.059 -0.389 0.000 0.910 73 L HN 0.287 nan 8.230 nan 0.000 0.442 74 L N -1.358 119.883 121.223 0.030 0.000 2.200 74 L HA -0.001 4.339 4.340 0.000 0.000 0.200 74 L C 2.626 179.646 176.870 0.250 0.000 1.072 74 L CA 1.021 55.941 54.840 0.134 0.000 0.787 74 L CB -0.506 41.693 42.059 0.232 0.000 0.957 74 L HN 0.043 nan 8.230 nan 0.000 0.459 75 R N 0.015 120.708 120.500 0.322 0.000 2.083 75 R HA -0.247 4.093 4.340 0.000 0.000 0.237 75 R C 2.250 178.594 176.300 0.073 0.000 1.137 75 R CA 1.930 58.145 56.100 0.192 0.000 0.951 75 R CB -0.231 29.966 30.300 -0.171 0.000 0.851 75 R HN 0.413 nan 8.270 nan 0.000 0.434 76 Q N -0.550 119.253 119.800 0.005 0.000 2.437 76 Q HA -0.063 4.277 4.340 0.000 0.000 0.210 76 Q C 0.841 176.812 176.000 -0.049 0.000 0.972 76 Q CA 1.253 57.039 55.803 -0.029 0.000 0.903 76 Q CB 0.139 28.847 28.738 -0.050 0.000 0.967 76 Q HN 0.453 nan 8.270 nan 0.000 0.486 77 A N -0.108 122.691 122.820 -0.035 0.000 2.423 77 A HA 0.418 4.738 4.320 0.000 0.000 0.246 77 A C 0.781 178.352 177.584 -0.022 0.000 1.278 77 A CA 0.295 52.294 52.037 -0.064 0.000 0.903 77 A CB -0.139 18.808 19.000 -0.088 0.000 0.997 77 A HN 0.407 nan 8.150 nan 0.000 0.510 78 G N -0.628 108.188 108.800 0.027 0.000 2.269 78 G HA2 -0.103 3.857 3.960 0.000 0.000 0.237 78 G HA3 -0.103 3.857 3.960 0.000 0.000 0.237 78 G C 0.338 175.258 174.900 0.034 0.000 0.761 78 G CA 0.352 45.483 45.100 0.052 0.000 1.141 78 G HN 0.842 nan 8.290 nan 0.000 0.319 79 V N 1.293 121.253 119.914 0.077 0.000 3.431 79 V HA 0.210 4.331 4.120 0.000 0.000 0.255 79 V C 1.910 177.881 176.094 -0.205 0.000 1.403 79 V CA 1.168 63.388 62.300 -0.132 0.000 1.101 79 V CB -0.260 31.366 31.823 -0.327 0.000 0.891 79 V HN 0.514 nan 8.190 nan 0.000 0.446 80 F N 0.654 120.590 119.950 -0.024 0.000 2.698 80 F HA 0.340 4.867 4.527 0.000 0.000 0.295 80 F C 1.356 177.144 175.800 -0.019 0.000 1.124 80 F CA -0.458 57.530 58.000 -0.020 0.000 1.426 80 F CB -0.196 38.792 39.000 -0.020 0.000 1.120 80 F HN -0.060 nan 8.300 nan 0.000 0.583 81 R N 2.494 123.095 120.500 0.167 0.000 2.583 81 R HA -0.051 4.289 4.340 0.000 0.000 0.274 81 R C 1.080 177.409 176.300 0.048 0.000 0.998 81 R CA 0.589 56.740 56.100 0.084 0.000 1.081 81 R CB 0.378 30.712 30.300 0.055 0.000 0.940 81 R HN 0.483 nan 8.270 nan 0.000 0.413 82 Q N 1.997 121.819 119.800 0.036 0.000 2.179 82 Q HA 0.157 4.497 4.340 0.000 0.000 0.244 82 Q C -0.595 175.411 176.000 0.011 0.000 0.808 82 Q CA -0.516 55.299 55.803 0.020 0.000 0.955 82 Q CB 0.612 29.363 28.738 0.022 0.000 1.141 82 Q HN 0.635 nan 8.270 nan 0.000 0.485 83 E N 0.000 120.207 120.200 0.012 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.404 56.400 0.007 0.000 0.976 83 E CB 0.000 29.702 29.700 0.003 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440