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 2v5h_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 3.253 123.656 120.400 0.006 0.000 2.375 2 K HA 0.536 4.852 4.320 -0.007 0.000 0.249 2 K C -1.352 175.255 176.600 0.011 0.000 0.942 2 K CA -0.819 55.473 56.287 0.010 0.000 0.806 2 K CB 2.739 35.246 32.500 0.011 0.000 1.227 2 K HN 0.655 nan 8.250 nan 0.000 0.430 3 K N 2.658 123.067 120.400 0.016 0.000 2.172 3 K HA 0.411 4.727 4.320 -0.007 0.000 0.276 3 K C -0.680 175.939 176.600 0.032 0.000 1.013 3 K CA -0.429 55.870 56.287 0.020 0.000 0.913 3 K CB 0.630 33.142 32.500 0.020 0.000 1.055 3 K HN 0.534 nan 8.250 nan 0.000 0.461 4 I N 3.955 124.542 120.570 0.029 0.000 2.382 4 I HA 0.179 4.345 4.170 -0.007 0.000 0.286 4 I C -0.574 175.568 176.117 0.042 0.000 1.002 4 I CA -0.534 60.786 61.300 0.034 0.000 1.135 4 I CB 1.799 39.805 38.000 0.011 0.000 1.288 4 I HN 0.558 nan 8.210 nan 0.000 0.448 5 E N 5.507 125.757 120.200 0.084 0.000 2.134 5 E HA 0.639 4.985 4.350 -0.007 0.000 0.278 5 E C -0.651 175.979 176.600 0.050 0.000 0.959 5 E CA -0.637 55.824 56.400 0.101 0.000 0.783 5 E CB 2.003 31.826 29.700 0.204 0.000 1.095 5 E HN 0.643 nan 8.360 nan 0.000 0.399 6 A N 4.721 127.544 122.820 0.005 0.000 2.291 6 A HA 0.401 4.717 4.320 -0.007 0.000 0.311 6 A C -0.511 177.053 177.584 -0.033 0.000 1.224 6 A CA -0.739 51.265 52.037 -0.055 0.000 0.821 6 A CB 0.462 19.424 19.000 -0.064 0.000 1.172 6 A HN 0.486 nan 8.150 nan 0.000 0.494 7 I N 4.366 124.907 120.570 -0.049 0.000 2.396 7 I HA 0.345 4.511 4.170 -0.007 0.000 0.289 7 I C 0.241 176.331 176.117 -0.044 0.000 1.056 7 I CA 0.134 61.425 61.300 -0.016 0.000 1.365 7 I CB -0.175 37.836 38.000 0.018 0.000 1.407 7 I HN 0.666 nan 8.210 nan 0.000 0.509 8 I N 3.880 124.429 120.570 -0.035 0.000 3.074 8 I HA 0.602 4.768 4.170 -0.007 0.000 0.310 8 I C -0.250 175.840 176.117 -0.045 0.000 1.153 8 I CA -1.330 59.934 61.300 -0.059 0.000 0.993 8 I CB 1.909 39.855 38.000 -0.090 0.000 1.237 8 I HN 0.347 nan 8.210 nan 0.000 0.443 9 R N 2.590 123.043 120.500 -0.077 0.000 2.489 9 R HA 0.220 4.556 4.340 -0.007 0.000 0.287 9 R C -1.907 174.351 176.300 -0.071 0.000 1.053 9 R CA -1.194 54.885 56.100 -0.034 0.000 1.036 9 R CB 0.109 30.385 30.300 -0.040 0.000 0.966 9 R HN 0.459 nan 8.270 nan 0.000 0.432 10 P HA -0.238 nan 4.420 nan 0.000 0.216 10 P C 1.002 178.337 177.300 0.058 0.000 1.157 10 P CA 1.402 64.540 63.100 0.065 0.000 0.880 10 P CB -0.081 31.697 31.700 0.130 0.000 0.791 11 F N -0.527 119.446 119.950 0.038 0.000 2.373 11 F HA -0.043 4.483 4.527 -0.001 0.000 0.300 11 F C 1.407 177.219 175.800 0.020 0.000 1.080 11 F CA 1.113 59.128 58.000 0.026 0.000 1.417 11 F CB -0.920 38.094 39.000 0.023 0.000 1.070 11 F HN -0.257 nan 8.300 nan 0.000 0.546 12 K N 1.216 121.226 120.400 -0.650 0.000 2.418 12 K HA 0.077 4.393 4.320 -0.007 0.000 0.195 12 K C 2.168 178.640 176.600 -0.214 0.000 1.035 12 K CA 0.206 56.159 56.287 -0.557 0.000 1.003 12 K CB -0.546 31.595 32.500 -0.598 0.000 0.793 12 K HN 0.458 nan 8.250 nan 0.000 0.494 13 L N 1.212 122.361 121.223 -0.124 0.000 1.978 13 L HA -0.299 4.037 4.340 -0.007 0.000 0.218 13 L C 1.988 178.833 176.870 -0.041 0.000 1.075 13 L CA 2.005 56.809 54.840 -0.061 0.000 0.767 13 L CB -0.330 41.715 42.059 -0.022 0.000 0.890 13 L HN 0.180 nan 8.230 nan 0.000 0.434 14 D N -0.418 119.972 120.400 -0.018 0.000 2.104 14 D HA -0.262 4.373 4.640 -0.007 0.000 0.194 14 D C 2.086 178.379 176.300 -0.010 0.000 0.994 14 D CA 1.512 55.511 54.000 -0.002 0.000 0.830 14 D CB 0.045 40.858 40.800 0.021 0.000 0.959 14 D HN 0.377 nan 8.370 nan 0.000 0.452 15 E N -0.412 119.775 120.200 -0.020 0.000 2.077 15 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 15 E C 2.150 178.729 176.600 -0.034 0.000 0.989 15 E CA 0.930 57.316 56.400 -0.022 0.000 0.800 15 E CB 0.164 29.848 29.700 -0.027 0.000 0.746 15 E HN 0.104 nan 8.360 nan 0.000 0.452 16 V N 1.444 121.325 119.914 -0.054 0.000 2.358 16 V HA -0.240 3.876 4.120 -0.007 0.000 0.246 16 V C 2.506 178.581 176.094 -0.032 0.000 1.047 16 V CA 2.013 64.283 62.300 -0.050 0.000 1.035 16 V CB -0.558 31.225 31.823 -0.066 0.000 0.658 16 V HN 0.274 nan 8.190 nan 0.000 0.452 17 K N 0.200 120.584 120.400 -0.027 0.000 2.020 17 K HA -0.216 4.099 4.320 -0.007 0.000 0.212 17 K C 2.126 178.719 176.600 -0.012 0.000 1.050 17 K CA 2.083 58.360 56.287 -0.016 0.000 0.929 17 K CB -0.317 32.176 32.500 -0.011 0.000 0.714 17 K HN 0.412 nan 8.250 nan 0.000 0.443 18 I N 0.917 121.481 120.570 -0.010 0.000 2.208 18 I HA -0.287 3.879 4.170 -0.007 0.000 0.245 18 I C 2.510 178.622 176.117 -0.007 0.000 1.097 18 I CA 1.241 62.538 61.300 -0.006 0.000 1.363 18 I CB -0.359 37.640 38.000 -0.001 0.000 1.051 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 A N 0.567 123.380 122.820 -0.012 0.000 1.877 19 A HA -0.185 4.131 4.320 -0.007 0.000 0.216 19 A C 2.146 179.723 177.584 -0.012 0.000 1.186 19 A CA 1.476 53.506 52.037 -0.012 0.000 0.620 19 A CB -0.671 18.319 19.000 -0.017 0.000 0.822 19 A HN 0.279 nan 8.150 nan 0.000 0.443 20 L N -0.390 120.825 121.223 -0.014 0.000 2.027 20 L HA -0.108 4.228 4.340 -0.007 0.000 0.206 20 L C 2.653 179.518 176.870 -0.008 0.000 1.074 20 L CA 1.404 56.237 54.840 -0.012 0.000 0.745 20 L CB -1.005 41.046 42.059 -0.014 0.000 0.898 20 L HN 0.209 nan 8.230 nan 0.000 0.433 21 V N 0.124 120.034 119.914 -0.007 0.000 2.287 21 V HA -0.301 3.814 4.120 -0.007 0.000 0.248 21 V C 2.265 178.357 176.094 -0.004 0.000 1.053 21 V CA 1.746 64.043 62.300 -0.005 0.000 1.027 21 V CB -0.699 31.122 31.823 -0.003 0.000 0.646 21 V HN 0.486 nan 8.190 nan 0.000 0.447 22 N N 0.471 119.169 118.700 -0.004 0.000 2.289 22 N HA -0.065 4.670 4.740 -0.007 0.000 0.184 22 N C 1.584 177.092 175.510 -0.004 0.000 1.016 22 N CA 1.420 54.468 53.050 -0.003 0.000 0.872 22 N CB -0.353 38.132 38.487 -0.003 0.000 0.973 22 N HN 0.522 nan 8.380 nan 0.000 0.433 23 A N -0.264 122.553 122.820 -0.005 0.000 2.238 23 A HA 0.404 4.720 4.320 -0.007 0.000 0.208 23 A C 1.453 179.034 177.584 -0.005 0.000 1.177 23 A CA 0.734 52.768 52.037 -0.005 0.000 0.804 23 A CB -0.391 18.605 19.000 -0.007 0.000 0.823 23 A HN 0.301 nan 8.150 nan 0.000 0.482 24 G N -0.942 107.856 108.800 -0.004 0.000 2.141 24 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.242 24 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.242 24 G C -0.055 174.843 174.900 -0.003 0.000 0.982 24 G CA 0.072 45.171 45.100 -0.003 0.000 0.662 24 G HN 0.294 nan 8.290 nan 0.000 0.527 25 I N 0.890 121.457 120.570 -0.004 0.000 2.471 25 I HA 0.277 4.443 4.170 -0.007 0.000 0.286 25 I C 1.628 177.743 176.117 -0.003 0.000 1.079 25 I CA -0.290 61.007 61.300 -0.004 0.000 1.398 25 I CB 1.071 39.068 38.000 -0.006 0.000 1.403 25 I HN -0.066 nan 8.210 nan 0.000 0.530 26 V N 5.837 125.749 119.914 -0.002 0.000 2.627 26 V HA 0.257 4.373 4.120 -0.007 0.000 0.239 26 V C 1.074 177.167 176.094 -0.002 0.000 1.077 26 V CA 0.886 63.185 62.300 -0.002 0.000 1.103 26 V CB 0.514 32.337 31.823 -0.001 0.000 0.802 26 V HN 0.856 nan 8.190 nan 0.000 0.482 27 G N -0.358 108.441 108.800 -0.001 0.000 2.410 27 G HA2 0.666 4.622 3.960 -0.007 0.000 0.330 27 G HA3 0.666 4.622 3.960 -0.007 0.000 0.330 27 G C -1.005 173.895 174.900 -0.001 0.000 1.142 27 G CA -0.300 44.800 45.100 -0.001 0.000 0.902 27 G HN 0.115 nan 8.290 nan 0.000 0.491 28 M N 1.174 120.774 119.600 -0.001 0.000 2.389 28 M HA 0.373 4.849 4.480 -0.007 0.000 0.291 28 M C -0.967 175.333 176.300 -0.001 0.000 1.128 28 M CA -0.523 54.776 55.300 -0.001 0.000 0.942 28 M CB 2.407 35.005 32.600 -0.003 0.000 1.783 28 M HN 0.760 nan 8.290 nan 0.000 0.501 29 T N 1.298 115.852 114.554 0.000 0.000 2.876 29 T HA 0.856 5.202 4.350 -0.007 0.000 0.289 29 T C -0.766 173.935 174.700 0.001 0.000 1.014 29 T CA -0.759 61.341 62.100 0.001 0.000 0.986 29 T CB 1.569 70.438 68.868 0.001 0.000 1.021 29 T HN 0.582 nan 8.240 nan 0.000 0.458 30 V N 0.498 120.413 119.914 0.001 0.000 2.628 30 V HA 0.941 5.056 4.120 -0.007 0.000 0.306 30 V C -0.076 176.020 176.094 0.003 0.000 1.045 30 V CA -0.948 61.353 62.300 0.002 0.000 0.905 30 V CB 1.244 33.068 31.823 0.001 0.000 0.997 30 V HN 1.275 nan 8.190 nan 0.000 0.436 31 S N 1.555 117.257 115.700 0.003 0.000 2.599 31 S HA 0.668 5.134 4.470 -0.007 0.000 0.287 31 S C -0.858 173.744 174.600 0.003 0.000 1.105 31 S CA -1.003 57.198 58.200 0.002 0.000 0.899 31 S CB 1.887 65.085 63.200 -0.002 0.000 1.100 31 S HN 0.795 nan 8.310 nan 0.000 0.482 32 E N 0.317 120.518 120.200 0.002 0.000 2.283 32 E HA 0.639 4.985 4.350 -0.007 0.000 0.278 32 E C -1.106 175.489 176.600 -0.008 0.000 1.027 32 E CA -0.589 55.813 56.400 0.004 0.000 0.843 32 E CB 1.540 31.244 29.700 0.007 0.000 1.062 32 E HN 0.363 nan 8.360 nan 0.000 0.401 33 V N 2.995 122.905 119.914 -0.007 0.000 3.087 33 V HA 0.383 4.498 4.120 -0.007 0.000 0.306 33 V C -0.973 175.110 176.094 -0.017 0.000 1.187 33 V CA -0.720 61.569 62.300 -0.019 0.000 0.999 33 V CB 2.491 34.313 31.823 -0.001 0.000 1.049 33 V HN 0.609 nan 8.190 nan 0.000 0.431 34 R N 1.195 121.672 120.500 -0.039 0.000 2.589 34 R HA 0.806 5.142 4.340 -0.007 0.000 0.293 34 R C -0.294 176.095 176.300 0.148 0.000 0.963 34 R CA -0.406 55.700 56.100 0.009 0.000 0.905 34 R CB 2.131 32.406 30.300 -0.042 0.000 1.144 34 R HN 0.918 nan 8.270 nan 0.000 0.459 35 G N 1.593 110.545 108.800 0.254 0.000 2.690 35 G HA2 0.615 4.571 3.960 -0.007 0.000 0.293 35 G HA3 0.615 4.571 3.960 -0.007 0.000 0.293 35 G C -1.603 173.495 174.900 0.330 0.000 1.399 35 G CA -0.656 44.643 45.100 0.331 0.000 0.890 35 G HN 0.464 nan 8.290 nan 0.000 0.485 36 F N -0.282 119.699 119.950 0.051 0.000 2.557 36 F HA 0.796 5.319 4.527 -0.008 0.000 0.316 36 F C -0.111 175.676 175.800 -0.021 0.000 1.141 36 F CA -1.545 56.407 58.000 -0.079 0.000 0.922 36 F CB 2.188 41.030 39.000 -0.263 0.000 1.194 36 F HN 0.705 nan 8.300 nan 0.000 0.443 37 G N 4.012 112.826 108.800 0.023 0.000 2.744 37 G HA2 0.636 4.592 3.960 -0.007 0.000 0.309 37 G HA3 0.636 4.592 3.960 -0.007 0.000 0.309 37 G C -1.299 173.651 174.900 0.082 0.000 1.328 37 G CA -0.990 44.093 45.100 -0.027 0.000 1.034 37 G HN 0.772 nan 8.290 nan 0.000 0.518 38 R N 1.815 122.393 120.500 0.130 0.000 2.549 38 R HA 0.240 4.575 4.340 -0.007 0.000 0.291 38 R C -0.380 175.988 176.300 0.114 0.000 1.164 38 R CA -0.645 55.540 56.100 0.141 0.000 0.973 38 R CB 1.834 32.246 30.300 0.187 0.000 1.210 38 R HN 0.557 nan 8.270 nan 0.000 0.422 39 Q N 1.438 121.280 119.800 0.069 0.000 2.526 39 Q HA 0.250 4.585 4.340 -0.007 0.000 0.207 39 Q C 1.695 177.725 176.000 0.050 0.000 1.078 39 Q CA 0.706 56.540 55.803 0.053 0.000 1.041 39 Q CB 0.438 29.197 28.738 0.035 0.000 1.228 39 Q HN 0.575 nan 8.270 nan 0.000 0.603 40 K N 0.349 120.772 120.400 0.038 0.000 1.976 40 K HA -0.171 4.145 4.320 -0.007 0.000 0.233 40 K C 1.258 177.873 176.600 0.025 0.000 1.032 40 K CA 1.993 58.298 56.287 0.029 0.000 1.032 40 K CB -1.927 30.586 32.500 0.021 0.000 0.733 40 K HN 0.803 nan 8.250 nan 0.000 0.448 41 G N 1.699 110.511 108.800 0.021 0.000 4.403 41 G HA2 0.452 4.407 3.960 -0.007 0.000 0.297 41 G HA3 0.452 4.407 3.960 -0.007 0.000 0.297 41 G C -0.119 174.792 174.900 0.020 0.000 1.325 41 G CA 0.307 45.417 45.100 0.016 0.000 1.378 41 G HN 0.801 nan 8.290 nan 0.000 0.595 42 Q N -0.631 119.185 119.800 0.027 0.000 2.359 42 Q HA 0.675 5.010 4.340 -0.007 0.000 0.274 42 Q C -0.798 175.226 176.000 0.041 0.000 1.074 42 Q CA -0.963 54.859 55.803 0.033 0.000 0.810 42 Q CB 1.806 30.566 28.738 0.037 0.000 1.342 42 Q HN 0.138 nan 8.270 nan 0.000 0.427 43 T N -1.406 113.173 114.554 0.041 0.000 2.950 43 T HA 0.566 4.912 4.350 -0.007 0.000 0.288 43 T C -0.636 174.112 174.700 0.080 0.000 1.035 43 T CA -0.747 61.385 62.100 0.053 0.000 1.028 43 T CB 2.001 70.886 68.868 0.028 0.000 1.109 43 T HN 0.720 nan 8.240 nan 0.000 0.514 44 E N 0.507 120.780 120.200 0.123 0.000 2.210 44 E HA 0.358 4.704 4.350 -0.007 0.000 0.266 44 E C -0.521 176.212 176.600 0.222 0.000 0.883 44 E CA -0.921 55.575 56.400 0.159 0.000 0.761 44 E CB 1.194 30.995 29.700 0.169 0.000 1.156 44 E HN 0.537 nan 8.360 nan 0.000 0.412 45 R N 3.095 123.709 120.500 0.189 0.000 2.390 45 R HA 0.251 4.587 4.340 -0.007 0.000 0.291 45 R C -0.991 175.510 176.300 0.335 0.000 1.070 45 R CA -0.405 55.820 56.100 0.209 0.000 1.014 45 R CB 0.781 31.149 30.300 0.113 0.000 1.007 45 R HN 0.497 nan 8.270 nan 0.000 0.466 46 Y N 1.413 121.862 120.300 0.248 0.000 2.323 46 Y HA 0.158 4.706 4.550 -0.004 0.000 0.322 46 Y C -0.298 175.735 175.900 0.222 0.000 1.133 46 Y CA -0.761 57.473 58.100 0.224 0.000 1.093 46 Y CB 1.088 39.667 38.460 0.199 0.000 1.203 46 Y HN 0.740 nan 8.280 nan 0.000 0.427 47 R N 4.525 124.789 120.500 -0.393 0.000 3.416 47 R HA -0.248 4.088 4.340 -0.007 0.000 0.263 47 R C 1.022 177.264 176.300 -0.097 0.000 1.053 47 R CA 1.441 57.340 56.100 -0.335 0.000 0.705 47 R CB -1.560 28.404 30.300 -0.559 0.000 1.124 47 R HN 1.592 nan 8.270 nan 0.000 0.444 48 G N -1.960 106.819 108.800 -0.035 0.000 2.258 48 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.233 48 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.233 48 G C 0.085 174.977 174.900 -0.012 0.000 1.006 48 G CA 0.163 45.252 45.100 -0.019 0.000 0.620 48 G HN 0.425 nan 8.290 nan 0.000 0.511 49 S N 0.707 116.415 115.700 0.014 0.000 2.608 49 S HA 0.600 5.066 4.470 -0.007 0.000 0.291 49 S C -0.204 174.253 174.600 -0.238 0.000 1.146 49 S CA -0.632 57.481 58.200 -0.145 0.000 1.043 49 S CB 1.976 65.027 63.200 -0.249 0.000 1.037 49 S HN 0.426 nan 8.310 nan 0.000 0.520 50 E N 0.757 120.745 120.200 -0.354 0.000 2.283 50 E HA 0.367 4.713 4.350 -0.007 0.000 0.278 50 E C -1.423 174.865 176.600 -0.519 0.000 1.027 50 E CA -0.123 56.116 56.400 -0.267 0.000 0.843 50 E CB 0.760 30.369 29.700 -0.150 0.000 1.062 50 E HN 0.515 nan 8.360 nan 0.000 0.401 51 Y N -0.015 120.302 120.300 0.027 0.000 2.512 51 Y HA 0.172 4.717 4.550 -0.008 0.000 0.348 51 Y C 1.151 177.032 175.900 -0.032 0.000 0.990 51 Y CA -0.596 57.499 58.100 -0.009 0.000 1.033 51 Y CB 2.098 40.554 38.460 -0.008 0.000 1.259 51 Y HN 0.595 nan 8.280 nan 0.000 0.461 52 T N -2.708 111.896 114.554 0.083 0.000 3.156 52 T HA 0.030 4.376 4.350 -0.007 0.000 0.236 52 T C 0.836 175.467 174.700 -0.114 0.000 0.978 52 T CA 0.678 62.777 62.100 -0.002 0.000 1.240 52 T CB -0.353 68.496 68.868 -0.031 0.000 0.951 52 T HN 0.407 nan 8.240 nan 0.000 0.420 53 V N 2.301 122.057 119.914 -0.264 0.000 3.276 53 V HA 0.294 4.410 4.120 -0.007 0.000 0.319 53 V C -0.253 175.252 176.094 -0.981 0.000 1.427 53 V CA -0.437 61.440 62.300 -0.704 0.000 1.102 53 V CB -0.137 31.355 31.823 -0.552 0.000 1.020 53 V HN 0.568 nan 8.190 nan 0.000 0.456 54 E N -0.191 119.688 120.200 -0.534 0.000 2.250 54 E HA 0.274 4.619 4.350 -0.007 0.000 0.269 54 E C -1.027 175.302 176.600 -0.451 0.000 1.018 54 E CA -0.811 55.308 56.400 -0.468 0.000 0.873 54 E CB 1.222 30.806 29.700 -0.194 0.000 1.134 54 E HN 0.233 nan 8.360 nan 0.000 0.403 55 F N 0.710 120.558 119.950 -0.170 0.000 2.427 55 F HA 0.243 4.765 4.527 -0.008 0.000 0.352 55 F C 0.298 175.933 175.800 -0.275 0.000 1.100 55 F CA -0.395 57.551 58.000 -0.091 0.000 1.191 55 F CB 0.618 39.602 39.000 -0.026 0.000 1.128 55 F HN 0.082 nan 8.300 nan 0.000 0.533 56 L N 2.961 124.126 121.223 -0.096 0.000 2.365 56 L HA 0.361 4.697 4.340 -0.007 0.000 0.273 56 L C -0.344 176.353 176.870 -0.288 0.000 1.000 56 L CA -1.460 53.105 54.840 -0.458 0.000 0.819 56 L CB 1.631 43.360 42.059 -0.551 0.000 1.284 56 L HN 0.416 nan 8.230 nan 0.000 0.418 57 Q N 3.585 123.156 119.800 -0.381 0.000 2.339 57 Q HA 0.064 4.399 4.340 -0.007 0.000 0.308 57 Q C -0.987 175.012 176.000 -0.002 0.000 1.097 57 Q CA 1.136 56.881 55.803 -0.096 0.000 1.007 57 Q CB 0.243 29.009 28.738 0.046 0.000 1.051 57 Q HN 0.333 nan 8.270 nan 0.000 0.381 58 K N 2.929 123.341 120.400 0.020 0.000 2.399 58 K HA 0.546 4.862 4.320 -0.007 0.000 0.260 58 K C -0.841 175.777 176.600 0.030 0.000 1.049 58 K CA -1.000 55.310 56.287 0.039 0.000 0.890 58 K CB 1.294 33.813 32.500 0.033 0.000 1.430 58 K HN 0.425 nan 8.250 nan 0.000 0.459 59 L N 1.355 122.591 121.223 0.020 0.000 2.329 59 L HA 0.443 4.779 4.340 -0.007 0.000 0.279 59 L C -0.280 176.594 176.870 0.007 0.000 1.014 59 L CA -0.837 54.010 54.840 0.011 0.000 0.814 59 L CB 1.756 43.817 42.059 0.004 0.000 1.257 59 L HN 0.473 nan 8.230 nan 0.000 0.424 60 K N 3.521 123.928 120.400 0.012 0.000 2.281 60 K HA 0.461 4.777 4.320 -0.007 0.000 0.272 60 K C -1.299 175.308 176.600 0.011 0.000 1.048 60 K CA -0.633 55.665 56.287 0.019 0.000 0.898 60 K CB 1.138 33.655 32.500 0.028 0.000 1.128 60 K HN 0.343 nan 8.250 nan 0.000 0.460 61 L N 4.060 125.287 121.223 0.007 0.000 2.296 61 L HA 0.393 4.729 4.340 -0.007 0.000 0.286 61 L C -1.154 175.721 176.870 0.008 0.000 1.023 61 L CA 0.126 54.966 54.840 0.000 0.000 0.812 61 L CB 1.423 43.473 42.059 -0.014 0.000 1.223 61 L HN 0.672 nan 8.230 nan 0.000 0.421 62 E N 6.192 126.397 120.200 0.008 0.000 2.199 62 E HA 0.599 4.945 4.350 -0.007 0.000 0.265 62 E C -1.130 175.474 176.600 0.007 0.000 0.882 62 E CA -0.518 55.889 56.400 0.013 0.000 0.759 62 E CB 2.231 31.939 29.700 0.014 0.000 1.148 62 E HN 0.646 nan 8.360 nan 0.000 0.412 63 I N -1.089 119.486 120.570 0.007 0.000 2.769 63 I HA 0.640 4.806 4.170 -0.007 0.000 0.298 63 I C -0.928 175.192 176.117 0.006 0.000 1.128 63 I CA -1.252 60.051 61.300 0.004 0.000 1.031 63 I CB 1.845 39.845 38.000 -0.001 0.000 1.235 63 I HN 0.130 nan 8.210 nan 0.000 0.423 64 V N 5.281 125.197 119.914 0.004 0.000 2.513 64 V HA 0.674 4.790 4.120 -0.007 0.000 0.299 64 V C -0.127 175.969 176.094 0.002 0.000 1.035 64 V CA -0.563 61.740 62.300 0.004 0.000 0.889 64 V CB 1.904 33.729 31.823 0.003 0.000 0.988 64 V HN 0.621 nan 8.190 nan 0.000 0.440 65 V N 2.644 122.560 119.914 0.003 0.000 3.114 65 V HA 0.485 4.601 4.120 -0.007 0.000 0.308 65 V C -0.671 175.423 176.094 0.002 0.000 1.168 65 V CA -0.789 61.512 62.300 0.001 0.000 1.015 65 V CB 2.732 34.556 31.823 0.000 0.000 1.050 65 V HN 0.858 nan 8.190 nan 0.000 0.433 66 E N 1.609 121.810 120.200 0.000 0.000 2.373 66 E HA 0.107 4.452 4.350 -0.007 0.000 0.267 66 E C 0.317 176.917 176.600 0.001 0.000 1.032 66 E CA -0.043 56.357 56.400 0.001 0.000 0.889 66 E CB 0.983 30.683 29.700 -0.000 0.000 0.984 66 E HN 0.614 nan 8.360 nan 0.000 0.425 67 D N 2.612 123.012 120.400 0.001 0.000 2.191 67 D HA -0.249 4.387 4.640 -0.007 0.000 0.190 67 D C 1.553 177.853 176.300 0.001 0.000 1.007 67 D CA 2.349 56.350 54.000 0.002 0.000 0.865 67 D CB -0.058 40.742 40.800 0.002 0.000 0.929 67 D HN 0.583 nan 8.370 nan 0.000 0.447 68 A N 0.184 123.004 122.820 -0.000 0.000 2.015 68 A HA -0.190 4.126 4.320 -0.007 0.000 0.219 68 A C 2.000 179.583 177.584 -0.002 0.000 1.163 68 A CA 1.288 53.325 52.037 -0.001 0.000 0.646 68 A CB -0.448 18.552 19.000 -0.001 0.000 0.806 68 A HN 0.296 nan 8.150 nan 0.000 0.448 69 Q N -0.516 119.283 119.800 -0.002 0.000 2.435 69 Q HA 0.002 4.338 4.340 -0.007 0.000 0.207 69 Q C 1.868 177.866 176.000 -0.004 0.000 0.956 69 Q CA 0.725 56.527 55.803 -0.003 0.000 0.917 69 Q CB -0.158 28.578 28.738 -0.003 0.000 0.997 69 Q HN 0.507 nan 8.270 nan 0.000 0.497 70 V N 1.597 121.509 119.914 -0.003 0.000 2.255 70 V HA -0.302 3.813 4.120 -0.007 0.000 0.247 70 V C 1.552 177.642 176.094 -0.007 0.000 1.051 70 V CA 2.193 64.491 62.300 -0.003 0.000 1.018 70 V CB -0.426 31.397 31.823 -0.000 0.000 0.641 70 V HN 0.346 nan 8.190 nan 0.000 0.445 71 D N 0.230 120.626 120.400 -0.006 0.000 2.117 71 D HA -0.142 4.494 4.640 -0.007 0.000 0.197 71 D C 2.373 178.667 176.300 -0.011 0.000 0.987 71 D CA 2.088 56.083 54.000 -0.009 0.000 0.829 71 D CB -0.503 40.293 40.800 -0.007 0.000 0.961 71 D HN 0.659 nan 8.370 nan 0.000 0.460 72 T N -1.649 112.900 114.554 -0.009 0.000 2.942 72 T HA -0.029 4.317 4.350 -0.007 0.000 0.265 72 T C 2.177 176.870 174.700 -0.012 0.000 1.062 72 T CA 0.513 62.607 62.100 -0.010 0.000 1.139 72 T CB -0.558 68.305 68.868 -0.008 0.000 0.883 72 T HN -0.047 nan 8.240 nan 0.000 0.468 73 V N 1.395 121.301 119.914 -0.012 0.000 2.358 73 V HA -0.060 4.056 4.120 -0.007 0.000 0.246 73 V C 2.631 178.712 176.094 -0.021 0.000 1.047 73 V CA 1.429 63.721 62.300 -0.015 0.000 1.035 73 V CB -0.612 31.204 31.823 -0.012 0.000 0.658 73 V HN 0.474 nan 8.190 nan 0.000 0.452 74 I N 0.123 120.679 120.570 -0.022 0.000 2.127 74 I HA -0.264 3.902 4.170 -0.007 0.000 0.241 74 I C 2.337 178.435 176.117 -0.031 0.000 1.075 74 I CA 1.819 63.100 61.300 -0.031 0.000 1.334 74 I CB -0.552 37.430 38.000 -0.031 0.000 1.040 74 I HN 0.319 nan 8.210 nan 0.000 0.405 75 D N 0.770 121.155 120.400 -0.024 0.000 2.133 75 D HA -0.237 4.398 4.640 -0.007 0.000 0.195 75 D C 2.108 178.394 176.300 -0.023 0.000 0.997 75 D CA 1.412 55.399 54.000 -0.022 0.000 0.840 75 D CB -0.256 40.534 40.800 -0.016 0.000 0.947 75 D HN 0.154 nan 8.370 nan 0.000 0.452 76 K N 0.204 120.591 120.400 -0.022 0.000 2.026 76 K HA -0.007 4.309 4.320 -0.007 0.000 0.208 76 K C 2.184 178.767 176.600 -0.029 0.000 1.048 76 K CA 0.576 56.850 56.287 -0.021 0.000 0.929 76 K CB -0.244 32.245 32.500 -0.018 0.000 0.713 76 K HN 0.129 nan 8.250 nan 0.000 0.439 77 I N -0.240 120.310 120.570 -0.035 0.000 2.179 77 I HA -0.283 3.883 4.170 -0.007 0.000 0.242 77 I C 1.979 178.066 176.117 -0.051 0.000 1.088 77 I CA 0.921 62.193 61.300 -0.046 0.000 1.357 77 I CB -0.277 37.693 38.000 -0.051 0.000 1.051 77 I HN -0.052 nan 8.210 nan 0.000 0.409 78 V N 1.203 121.088 119.914 -0.047 0.000 2.255 78 V HA -0.348 3.768 4.120 -0.007 0.000 0.247 78 V C 2.744 178.816 176.094 -0.037 0.000 1.051 78 V CA 2.218 64.490 62.300 -0.046 0.000 1.018 78 V CB -1.090 30.709 31.823 -0.041 0.000 0.641 78 V HN 0.524 nan 8.190 nan 0.000 0.445 79 A N -0.340 122.462 122.820 -0.029 0.000 1.933 79 A HA -0.082 4.234 4.320 -0.007 0.000 0.218 79 A C 2.332 179.902 177.584 -0.024 0.000 1.175 79 A CA 2.121 54.145 52.037 -0.021 0.000 0.628 79 A CB -0.647 18.344 19.000 -0.015 0.000 0.814 79 A HN 0.601 nan 8.150 nan 0.000 0.444 80 A N -0.932 121.868 122.820 -0.034 0.000 2.021 80 A HA 0.417 4.733 4.320 -0.007 0.000 0.216 80 A C 2.221 179.763 177.584 -0.069 0.000 1.163 80 A CA 1.486 53.498 52.037 -0.042 0.000 0.676 80 A CB -0.479 18.494 19.000 -0.044 0.000 0.818 80 A HN 0.970 nan 8.150 nan 0.000 0.453 81 A N -0.813 121.960 122.820 -0.078 0.000 2.169 81 A HA 0.246 4.562 4.320 -0.007 0.000 0.210 81 A C 1.336 178.869 177.584 -0.085 0.000 1.168 81 A CA -0.010 51.958 52.037 -0.114 0.000 0.813 81 A CB -0.192 18.742 19.000 -0.110 0.000 0.861 81 A HN 0.435 nan 8.150 nan 0.000 0.481 82 R N 0.893 121.367 120.500 -0.044 0.000 2.442 82 R HA 0.215 4.550 4.340 -0.007 0.000 0.291 82 R C 0.970 177.282 176.300 0.019 0.000 1.069 82 R CA 1.018 57.109 56.100 -0.014 0.000 1.022 82 R CB 0.495 30.789 30.300 -0.010 0.000 0.976 82 R HN 0.303 nan 8.270 nan 0.000 0.443 83 T N 0.222 114.803 114.554 0.044 0.000 2.969 83 T HA 0.222 4.568 4.350 -0.007 0.000 0.250 83 T C 1.272 176.006 174.700 0.057 0.000 1.021 83 T CA 0.469 62.617 62.100 0.080 0.000 1.003 83 T CB 0.506 69.457 68.868 0.137 0.000 1.040 83 T HN 0.789 nan 8.240 nan 0.000 0.492 84 G N 1.242 110.067 108.800 0.041 0.000 2.195 84 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.246 84 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.246 84 G C -0.139 174.784 174.900 0.038 0.000 0.984 84 G CA 0.051 45.170 45.100 0.032 0.000 0.633 84 G HN 0.598 nan 8.290 nan 0.000 0.525 85 E N 0.254 120.485 120.200 0.053 0.000 2.313 85 E HA 0.519 4.865 4.350 -0.007 0.000 0.272 85 E C 1.015 177.651 176.600 0.059 0.000 1.038 85 E CA -0.829 55.606 56.400 0.058 0.000 0.863 85 E CB 1.102 30.847 29.700 0.075 0.000 1.060 85 E HN 0.407 nan 8.360 nan 0.000 0.402 86 I N 1.062 121.667 120.570 0.058 0.000 2.845 86 I HA -0.036 4.130 4.170 -0.007 0.000 0.296 86 I C 1.432 177.597 176.117 0.079 0.000 1.216 86 I CA 1.661 62.997 61.300 0.061 0.000 1.438 86 I CB 0.118 38.154 38.000 0.061 0.000 1.342 86 I HN 0.822 nan 8.210 nan 0.000 0.577 87 G N 3.755 112.596 108.800 0.069 0.000 2.192 87 G HA2 -0.206 3.749 3.960 -0.007 0.000 0.193 87 G HA3 -0.206 3.749 3.960 -0.007 0.000 0.193 87 G C 0.601 175.536 174.900 0.058 0.000 0.999 87 G CA 0.005 45.152 45.100 0.079 0.000 0.659 87 G HN 0.604 nan 8.290 nan 0.000 0.503 88 D N 0.764 121.186 120.400 0.036 0.000 2.218 88 D HA 0.352 4.988 4.640 -0.007 0.000 0.204 88 D C 1.842 178.128 176.300 -0.024 0.000 0.976 88 D CA 2.691 56.696 54.000 0.008 0.000 0.853 88 D CB -0.062 40.738 40.800 -0.000 0.000 0.939 88 D HN 1.675 nan 8.370 nan 0.000 0.481 89 G N -0.765 108.019 108.800 -0.027 0.000 2.526 89 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.250 89 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.250 89 G C -0.805 174.026 174.900 -0.115 0.000 1.289 89 G CA -0.634 44.432 45.100 -0.057 0.000 0.947 89 G HN 0.112 nan 8.290 nan 0.000 0.517 90 K N -0.899 119.386 120.400 -0.193 0.000 2.512 90 K HA 0.692 5.007 4.320 -0.007 0.000 0.263 90 K C -0.935 175.373 176.600 -0.487 0.000 0.966 90 K CA -0.853 55.207 56.287 -0.378 0.000 0.851 90 K CB 2.407 34.575 32.500 -0.554 0.000 1.395 90 K HN 0.511 nan 8.250 nan 0.000 0.440 91 I N 1.741 121.974 120.570 -0.563 0.000 2.509 91 I HA 0.441 4.606 4.170 -0.007 0.000 0.293 91 I C -1.002 174.749 176.117 -0.611 0.000 1.020 91 I CA -0.775 60.249 61.300 -0.460 0.000 1.088 91 I CB 1.157 39.029 38.000 -0.213 0.000 1.267 91 I HN 0.368 nan 8.210 nan 0.000 0.430 92 F N 4.608 124.546 119.950 -0.020 0.000 2.520 92 F HA 0.646 5.169 4.527 -0.007 0.000 0.322 92 F C -0.264 175.527 175.800 -0.016 0.000 1.103 92 F CA -1.119 56.870 58.000 -0.019 0.000 0.926 92 F CB 1.982 40.970 39.000 -0.021 0.000 1.154 92 F HN -0.023 nan 8.300 nan 0.000 0.453 93 V N 2.211 122.227 119.914 0.170 0.000 2.495 93 V HA 0.692 4.808 4.120 -0.007 0.000 0.298 93 V C -0.592 175.548 176.094 0.077 0.000 1.031 93 V CA -0.599 61.754 62.300 0.089 0.000 0.871 93 V CB 1.737 33.589 31.823 0.048 0.000 0.988 93 V HN 0.860 nan 8.190 nan 0.000 0.432 94 S N 5.117 120.848 115.700 0.051 0.000 2.588 94 S HA 0.771 5.236 4.470 -0.007 0.000 0.275 94 S C -3.234 171.376 174.600 0.017 0.000 1.130 94 S CA -1.691 56.526 58.200 0.028 0.000 0.855 94 S CB 2.599 65.809 63.200 0.016 0.000 1.116 94 S HN 0.487 nan 8.310 nan 0.000 0.472 95 P HA 0.383 nan 4.420 nan 0.000 0.275 95 P C -1.028 176.273 177.300 0.003 0.000 1.227 95 P CA -0.390 62.713 63.100 0.005 0.000 0.781 95 P CB 0.828 32.529 31.700 0.002 0.000 0.906 96 V N 3.426 123.342 119.914 0.003 0.000 2.540 96 V HA 0.147 4.263 4.120 -0.007 0.000 0.302 96 V C 0.822 176.916 176.094 -0.000 0.000 1.035 96 V CA -0.176 62.125 62.300 0.001 0.000 0.873 96 V CB 1.686 33.511 31.823 0.002 0.000 0.992 96 V HN 0.475 nan 8.190 nan 0.000 0.428 97 D N 2.199 122.598 120.400 -0.002 0.000 2.183 97 D HA 0.059 4.694 4.640 -0.007 0.000 0.205 97 D C 0.652 176.951 176.300 -0.002 0.000 0.962 97 D CA 0.983 54.982 54.000 -0.002 0.000 0.849 97 D CB 0.668 41.466 40.800 -0.003 0.000 0.978 97 D HN 0.587 nan 8.370 nan 0.000 0.488 98 Q N -0.923 118.876 119.800 -0.002 0.000 2.472 98 Q HA 0.355 4.691 4.340 -0.007 0.000 0.281 98 Q C -1.685 174.314 176.000 -0.002 0.000 0.997 98 Q CA -0.377 55.425 55.803 -0.002 0.000 0.828 98 Q CB 2.324 31.061 28.738 -0.002 0.000 1.443 98 Q HN -0.141 nan 8.270 nan 0.000 0.390 99 T N 3.106 117.660 114.554 -0.001 0.000 2.921 99 T HA 0.614 4.959 4.350 -0.007 0.000 0.297 99 T C -1.134 173.565 174.700 -0.001 0.000 1.013 99 T CA -0.447 61.652 62.100 -0.001 0.000 0.990 99 T CB 0.676 69.543 68.868 -0.001 0.000 1.023 99 T HN 0.365 nan 8.240 nan 0.000 0.447 100 I N 2.704 123.273 120.570 -0.002 0.000 2.478 100 I HA 0.451 4.616 4.170 -0.007 0.000 0.287 100 I C 0.196 176.312 176.117 -0.002 0.000 1.042 100 I CA -0.859 60.440 61.300 -0.002 0.000 1.067 100 I CB 1.802 39.800 38.000 -0.002 0.000 1.233 100 I HN 0.435 nan 8.210 nan 0.000 0.431 101 R N 4.372 124.871 120.500 -0.001 0.000 2.347 101 R HA 0.379 4.715 4.340 -0.007 0.000 0.304 101 R C 1.115 177.414 176.300 -0.001 0.000 1.072 101 R CA -0.234 55.865 56.100 -0.001 0.000 0.980 101 R CB 1.599 31.898 30.300 -0.001 0.000 0.986 101 R HN 0.627 nan 8.270 nan 0.000 0.448 102 I N 3.485 124.054 120.570 -0.001 0.000 2.252 102 I HA -0.318 3.848 4.170 -0.007 0.000 0.245 102 I C 2.418 178.535 176.117 -0.001 0.000 1.102 102 I CA 1.555 62.854 61.300 -0.001 0.000 1.385 102 I CB -0.120 37.879 38.000 -0.002 0.000 1.064 102 I HN 0.607 nan 8.210 nan 0.000 0.414 103 R N 0.517 121.016 120.500 -0.001 0.000 2.153 103 R HA -0.056 4.280 4.340 -0.007 0.000 0.218 103 R C 1.907 178.206 176.300 -0.001 0.000 1.072 103 R CA 1.647 57.746 56.100 -0.001 0.000 0.990 103 R CB -0.815 29.485 30.300 -0.001 0.000 0.889 103 R HN 0.378 nan 8.270 nan 0.000 0.452 104 T N -4.471 110.083 114.554 -0.001 0.000 3.023 104 T HA 0.319 4.665 4.350 -0.007 0.000 0.249 104 T C 1.576 176.275 174.700 -0.001 0.000 1.050 104 T CA 0.353 62.453 62.100 -0.001 0.000 1.088 104 T CB 0.642 69.509 68.868 -0.001 0.000 0.946 104 T HN 0.431 nan 8.240 nan 0.000 0.480 105 G N 1.483 110.282 108.800 -0.001 0.000 2.176 105 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.253 105 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.253 105 G C -0.108 174.791 174.900 -0.001 0.000 0.979 105 G CA 0.190 45.290 45.100 -0.001 0.000 0.641 105 G HN 0.789 nan 8.290 nan 0.000 0.530 106 E N 1.532 121.731 120.200 -0.001 0.000 2.383 106 E HA 0.204 4.550 4.350 -0.007 0.000 0.257 106 E C 0.487 177.087 176.600 -0.001 0.000 1.079 106 E CA 0.147 56.546 56.400 -0.001 0.000 0.934 106 E CB 0.114 29.814 29.700 -0.001 0.000 0.978 106 E HN 0.438 nan 8.360 nan 0.000 0.462 107 K N 3.591 123.990 120.400 -0.001 0.000 2.154 107 K HA 0.224 4.540 4.320 -0.007 0.000 0.264 107 K C -0.647 175.952 176.600 -0.001 0.000 1.008 107 K CA -0.269 56.018 56.287 -0.001 0.000 0.937 107 K CB 0.630 33.130 32.500 -0.001 0.000 1.002 107 K HN 0.434 nan 8.250 nan 0.000 0.469 108 N N 0.399 119.098 118.700 -0.001 0.000 2.504 108 N HA 0.290 5.025 4.740 -0.007 0.000 0.280 108 N C -1.420 174.089 175.510 -0.001 0.000 1.052 108 N CA -0.463 52.587 53.050 -0.001 0.000 0.887 108 N CB 2.061 40.548 38.487 -0.001 0.000 1.323 108 N HN 0.565 nan 8.380 nan 0.000 0.509 109 A N 0.697 123.517 122.820 -0.001 0.000 3.201 109 A HA 0.591 4.907 4.320 -0.007 0.000 0.312 109 A C -0.063 177.521 177.584 -0.001 0.000 1.011 109 A CA -0.265 51.771 52.037 -0.001 0.000 0.987 109 A CB -0.726 18.273 19.000 -0.001 0.000 1.060 109 A HN 0.709 nan 8.150 nan 0.000 0.505 110 D N 0.000 120.400 120.400 -0.000 0.000 6.856 110 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 110 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 110 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683