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 2vqf_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.336 121.729 120.400 -0.012 0.000 2.466 3 K HA 0.083 4.403 4.320 -0.000 0.000 0.278 3 K C 0.482 177.086 176.600 0.008 0.000 1.048 3 K CA -0.031 56.245 56.287 -0.018 0.000 1.088 3 K CB 0.502 32.987 32.500 -0.025 0.000 0.884 3 K HN 0.281 nan 8.250 nan 0.000 0.478 4 K N 2.282 122.697 120.400 0.026 0.000 2.436 4 K HA 0.030 4.350 4.320 -0.000 0.000 0.275 4 K C -0.914 175.742 176.600 0.094 0.000 0.999 4 K CA 0.063 56.388 56.287 0.064 0.000 0.980 4 K CB 0.632 33.197 32.500 0.108 0.000 0.919 4 K HN 0.254 nan 8.250 nan 0.000 0.484 5 V N 6.187 126.123 119.914 0.038 0.000 2.540 5 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 5 V C -0.432 175.624 176.094 -0.063 0.000 1.035 5 V CA -0.862 61.441 62.300 0.005 0.000 0.873 5 V CB 1.286 33.107 31.823 -0.004 0.000 0.992 5 V HN 0.647 nan 8.190 nan 0.000 0.428 6 L N 2.963 124.096 121.223 -0.151 0.000 2.354 6 L HA 0.744 5.084 4.340 -0.000 0.000 0.264 6 L C -0.256 176.502 176.870 -0.186 0.000 1.008 6 L CA -0.485 54.227 54.840 -0.213 0.000 0.819 6 L CB 2.787 44.590 42.059 -0.426 0.000 1.339 6 L HN 0.537 nan 8.230 nan 0.000 0.420 7 T N 0.521 114.993 114.554 -0.136 0.000 2.829 7 T HA 0.772 5.122 4.350 -0.000 0.000 0.280 7 T C -0.049 174.592 174.700 -0.097 0.000 0.999 7 T CA -0.527 61.509 62.100 -0.107 0.000 0.983 7 T CB 1.996 70.825 68.868 -0.065 0.000 0.968 7 T HN 0.873 nan 8.240 nan 0.000 0.446 8 G N 0.760 109.500 108.800 -0.099 0.000 2.619 8 G HA2 0.615 4.575 3.960 -0.000 0.000 0.305 8 G HA3 0.615 4.575 3.960 -0.000 0.000 0.305 8 G C -1.643 173.211 174.900 -0.077 0.000 1.330 8 G CA -0.631 44.422 45.100 -0.077 0.000 0.789 8 G HN 0.719 nan 8.290 nan 0.000 0.487 9 V N 0.001 119.871 119.914 -0.075 0.000 2.513 9 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 9 V C 0.237 176.269 176.094 -0.103 0.000 1.035 9 V CA -0.911 61.343 62.300 -0.076 0.000 0.889 9 V CB 1.548 33.331 31.823 -0.068 0.000 0.988 9 V HN 0.580 nan 8.190 nan 0.000 0.440 10 V N 5.046 124.910 119.914 -0.084 0.000 2.415 10 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 10 V C 1.047 177.072 176.094 -0.115 0.000 1.042 10 V CA 0.417 62.666 62.300 -0.086 0.000 1.000 10 V CB 1.062 32.865 31.823 -0.033 0.000 1.015 10 V HN 0.886 nan 8.190 nan 0.000 0.478 11 V N 1.785 121.579 119.914 -0.199 0.000 3.621 11 V HA 0.495 4.615 4.120 -0.000 0.000 0.285 11 V C 0.484 176.465 176.094 -0.187 0.000 1.346 11 V CA 0.572 62.696 62.300 -0.294 0.000 1.104 11 V CB 0.338 31.707 31.823 -0.757 0.000 0.913 11 V HN 0.741 nan 8.190 nan 0.000 0.432 12 S N 1.171 116.809 115.700 -0.104 0.000 2.558 12 S HA 0.535 5.005 4.470 -0.000 0.000 0.277 12 S C -1.789 172.805 174.600 -0.010 0.000 1.143 12 S CA 0.220 58.399 58.200 -0.036 0.000 0.865 12 S CB 1.931 65.119 63.200 -0.019 0.000 1.102 12 S HN 0.760 nan 8.310 nan 0.000 0.454 13 D N 1.998 122.404 120.400 0.010 0.000 3.279 13 D HA 0.172 4.812 4.640 -0.000 0.000 0.336 13 D C -0.069 176.245 176.300 0.023 0.000 1.512 13 D CA -0.389 53.624 54.000 0.020 0.000 0.754 13 D CB -0.490 40.325 40.800 0.024 0.000 1.278 13 D HN 0.515 nan 8.370 nan 0.000 0.553 14 K N 0.032 120.447 120.400 0.025 0.000 2.444 14 K HA 0.280 4.600 4.320 -0.000 0.000 0.193 14 K C 0.593 177.211 176.600 0.029 0.000 1.024 14 K CA 0.229 56.532 56.287 0.026 0.000 1.077 14 K CB 0.370 32.887 32.500 0.028 0.000 0.833 14 K HN 0.216 nan 8.250 nan 0.000 0.517 15 M N 1.089 120.709 119.600 0.033 0.000 2.404 15 M HA 0.170 4.650 4.480 -0.000 0.000 0.338 15 M C -0.477 175.847 176.300 0.041 0.000 1.150 15 M CA -0.559 54.764 55.300 0.039 0.000 1.016 15 M CB 1.956 34.584 32.600 0.047 0.000 1.672 15 M HN -0.061 nan 8.290 nan 0.000 0.448 16 Q N 2.479 122.304 119.800 0.043 0.000 2.281 16 Q HA 0.104 4.444 4.340 -0.000 0.000 0.267 16 Q C -0.392 175.643 176.000 0.058 0.000 1.053 16 Q CA 0.277 56.106 55.803 0.042 0.000 0.905 16 Q CB 0.215 28.978 28.738 0.040 0.000 1.195 16 Q HN 0.497 nan 8.270 nan 0.000 0.398 17 K N 0.339 120.762 120.400 0.039 0.000 3.088 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.273 17 K C -0.909 175.722 176.600 0.052 0.000 1.111 17 K CA 0.862 57.160 56.287 0.019 0.000 0.803 17 K CB -1.744 30.787 32.500 0.051 0.000 1.226 17 K HN 0.626 nan 8.250 nan 0.000 0.485 18 T N -0.089 114.505 114.554 0.066 0.000 3.071 18 T HA 0.491 4.841 4.350 -0.000 0.000 0.311 18 T C -0.376 174.359 174.700 0.060 0.000 1.042 18 T CA -0.638 61.516 62.100 0.089 0.000 1.028 18 T CB 2.137 71.070 68.868 0.108 0.000 1.068 18 T HN 0.179 nan 8.240 nan 0.000 0.451 19 V N 0.119 120.064 119.914 0.051 0.000 2.864 19 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 19 V C -0.214 175.886 176.094 0.011 0.000 1.073 19 V CA -0.864 61.452 62.300 0.027 0.000 0.956 19 V CB 1.928 33.764 31.823 0.023 0.000 1.023 19 V HN 0.807 nan 8.190 nan 0.000 0.435 20 T N 3.048 117.592 114.554 -0.017 0.000 2.738 20 T HA 0.550 4.900 4.350 -0.000 0.000 0.298 20 T C -0.200 174.452 174.700 -0.080 0.000 0.962 20 T CA -0.173 61.904 62.100 -0.039 0.000 0.972 20 T CB 0.866 69.695 68.868 -0.064 0.000 0.928 20 T HN 0.665 nan 8.240 nan 0.000 0.474 21 V N 5.057 124.940 119.914 -0.052 0.000 2.394 21 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 21 V C -0.101 175.966 176.094 -0.046 0.000 1.031 21 V CA -0.936 61.320 62.300 -0.073 0.000 0.881 21 V CB 1.396 33.165 31.823 -0.090 0.000 0.982 21 V HN 0.637 nan 8.190 nan 0.000 0.451 22 L N 7.476 128.644 121.223 -0.091 0.000 2.255 22 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 22 L C -0.292 176.572 176.870 -0.010 0.000 1.046 22 L CA 0.327 55.130 54.840 -0.063 0.000 0.816 22 L CB 1.181 43.158 42.059 -0.137 0.000 1.197 22 L HN 0.436 nan 8.230 nan 0.000 0.427 23 V N 5.239 125.187 119.914 0.058 0.000 2.483 23 V HA 0.526 4.645 4.120 -0.000 0.000 0.295 23 V C 0.052 176.188 176.094 0.071 0.000 1.035 23 V CA -0.717 61.616 62.300 0.056 0.000 0.896 23 V CB 1.685 33.558 31.823 0.083 0.000 0.986 23 V HN 0.734 nan 8.190 nan 0.000 0.447 24 E N 3.944 124.174 120.200 0.050 0.000 2.263 24 E HA 0.736 5.086 4.350 -0.000 0.000 0.264 24 E C -0.879 175.766 176.600 0.075 0.000 0.923 24 E CA -0.925 55.513 56.400 0.064 0.000 0.802 24 E CB 2.997 32.724 29.700 0.045 0.000 1.228 24 E HN 0.744 nan 8.360 nan 0.000 0.417 25 R N 0.381 120.945 120.500 0.108 0.000 2.774 25 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 25 R C -1.004 175.386 176.300 0.150 0.000 1.000 25 R CA -0.932 55.252 56.100 0.139 0.000 0.906 25 R CB 1.597 32.007 30.300 0.184 0.000 1.227 25 R HN 0.373 nan 8.270 nan 0.000 0.468 26 Q N 1.327 121.213 119.800 0.143 0.000 2.375 26 Q HA 0.595 4.935 4.340 -0.000 0.000 0.271 26 Q C -1.390 174.707 176.000 0.161 0.000 1.074 26 Q CA -0.937 54.890 55.803 0.040 0.000 0.808 26 Q CB 2.692 31.430 28.738 -0.000 0.000 1.327 26 Q HN 0.627 nan 8.270 nan 0.000 0.441 27 F N -1.483 118.484 119.950 0.027 0.000 2.703 27 F HA 0.598 5.125 4.527 -0.000 0.000 0.308 27 F C -3.027 172.794 175.800 0.036 0.000 1.126 27 F CA -2.660 55.353 58.000 0.022 0.000 0.959 27 F CB 0.822 39.826 39.000 0.007 0.000 1.297 27 F HN 0.226 nan 8.300 nan 0.000 0.441 28 P HA 0.002 nan 4.420 nan 0.000 0.271 28 P C -0.534 176.917 177.300 0.251 0.000 1.226 28 P CA 0.342 63.532 63.100 0.151 0.000 0.765 28 P CB 0.579 32.359 31.700 0.132 0.000 0.835 29 H N 7.461 126.587 119.070 0.094 0.000 3.070 29 H HA -0.006 4.550 4.556 -0.000 0.000 0.313 29 H C -1.042 174.344 175.328 0.097 0.000 0.997 29 H CA -0.875 55.260 56.048 0.144 0.000 1.438 29 H CB 0.623 30.448 29.762 0.105 0.000 1.455 29 H HN 0.321 nan 8.280 nan 0.000 0.575 30 P HA -0.228 nan 4.420 nan 0.000 0.217 30 P C 1.398 178.695 177.300 -0.005 0.000 1.151 30 P CA 1.156 64.215 63.100 -0.067 0.000 0.849 30 P CB 0.437 32.032 31.700 -0.175 0.000 0.787 31 L N -2.726 118.535 121.223 0.063 0.000 2.467 31 L HA 0.216 4.556 4.340 -0.000 0.000 0.213 31 L C 2.297 179.072 176.870 -0.159 0.000 1.053 31 L CA 0.867 55.612 54.840 -0.159 0.000 0.847 31 L CB -0.725 41.049 42.059 -0.476 0.000 1.075 31 L HN -0.222 nan 8.230 nan 0.000 0.479 32 Y N -0.600 119.843 120.300 0.239 0.000 2.466 32 Y HA 0.345 4.895 4.550 -0.000 0.000 0.272 32 Y C 1.993 177.916 175.900 0.039 0.000 1.169 32 Y CA 0.148 58.241 58.100 -0.011 0.000 1.285 32 Y CB 0.256 38.529 38.460 -0.312 0.000 1.078 32 Y HN 0.305 nan 8.280 nan 0.000 0.523 33 G N 1.008 109.938 108.800 0.217 0.000 2.623 33 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.241 33 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.241 33 G C 0.622 175.595 174.900 0.122 0.000 1.114 33 G CA 0.562 45.752 45.100 0.149 0.000 0.682 33 G HN 0.369 nan 8.290 nan 0.000 0.524 34 K N 1.261 121.725 120.400 0.107 0.000 2.543 34 K HA 0.190 4.510 4.320 -0.000 0.000 0.279 34 K C 0.514 177.132 176.600 0.029 0.000 1.001 34 K CA 0.207 56.524 56.287 0.050 0.000 1.088 34 K CB 0.199 32.713 32.500 0.023 0.000 0.863 34 K HN 0.203 nan 8.250 nan 0.000 0.488 35 V N 7.442 127.350 119.914 -0.010 0.000 2.446 35 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 35 V C 0.586 176.601 176.094 -0.132 0.000 1.030 35 V CA -0.030 62.231 62.300 -0.065 0.000 1.033 35 V CB -0.314 31.483 31.823 -0.044 0.000 0.993 35 V HN 0.593 nan 8.190 nan 0.000 0.477 36 I N 2.328 122.724 120.570 -0.291 0.000 2.648 36 I HA 0.654 4.824 4.170 -0.000 0.000 0.304 36 I C -0.305 175.541 176.117 -0.452 0.000 1.009 36 I CA -0.942 60.160 61.300 -0.328 0.000 1.114 36 I CB 1.792 39.605 38.000 -0.311 0.000 1.293 36 I HN 0.487 nan 8.210 nan 0.000 0.449 37 K N 5.066 125.324 120.400 -0.238 0.000 2.449 37 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 37 K C -0.870 175.705 176.600 -0.042 0.000 0.989 37 K CA -0.602 55.601 56.287 -0.139 0.000 0.916 37 K CB 1.303 33.767 32.500 -0.059 0.000 1.136 37 K HN 0.740 nan 8.250 nan 0.000 0.439 38 R N 1.130 121.657 120.500 0.044 0.000 2.674 38 R HA 0.425 4.765 4.340 -0.000 0.000 0.266 38 R C -1.057 175.323 176.300 0.133 0.000 1.016 38 R CA -0.145 56.044 56.100 0.148 0.000 1.062 38 R CB 1.415 31.913 30.300 0.330 0.000 1.142 38 R HN 0.746 nan 8.270 nan 0.000 0.517 39 S N 0.656 116.423 115.700 0.111 0.000 2.550 39 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 39 S C -1.486 173.151 174.600 0.063 0.000 1.145 39 S CA -1.034 57.221 58.200 0.090 0.000 0.852 39 S CB 1.796 65.043 63.200 0.078 0.000 1.119 39 S HN 0.631 nan 8.310 nan 0.000 0.465 40 K N 0.917 121.340 120.400 0.037 0.000 2.477 40 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 40 K C -1.638 174.891 176.600 -0.118 0.000 0.952 40 K CA -0.765 55.480 56.287 -0.070 0.000 0.826 40 K CB 1.804 34.199 32.500 -0.176 0.000 1.331 40 K HN 0.666 nan 8.250 nan 0.000 0.437 41 K N 2.559 122.840 120.400 -0.199 0.000 2.185 41 K HA 0.295 4.615 4.320 -0.000 0.000 0.269 41 K C -1.365 175.053 176.600 -0.302 0.000 0.987 41 K CA -0.692 55.503 56.287 -0.154 0.000 0.865 41 K CB 1.057 33.515 32.500 -0.070 0.000 1.090 41 K HN 0.414 nan 8.250 nan 0.000 0.450 42 Y N 1.761 122.005 120.300 -0.093 0.000 2.393 42 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 42 Y C 0.028 175.901 175.900 -0.045 0.000 0.988 42 Y CA -0.935 57.112 58.100 -0.089 0.000 1.078 42 Y CB 1.361 39.662 38.460 -0.264 0.000 1.203 42 Y HN 0.255 nan 8.280 nan 0.000 0.453 43 L N 4.138 125.461 121.223 0.166 0.000 2.302 43 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 43 L C 0.202 177.178 176.870 0.176 0.000 1.090 43 L CA -0.536 54.380 54.840 0.127 0.000 0.866 43 L CB 0.068 42.191 42.059 0.105 0.000 1.244 43 L HN 0.717 nan 8.230 nan 0.000 0.435 44 A N 2.220 125.119 122.820 0.132 0.000 2.293 44 A HA 0.386 4.706 4.320 -0.000 0.000 0.302 44 A C -0.683 177.003 177.584 0.170 0.000 1.119 44 A CA -0.435 51.693 52.037 0.151 0.000 0.823 44 A CB 0.488 19.513 19.000 0.041 0.000 1.097 44 A HN 0.695 nan 8.150 nan 0.000 0.491 45 H N 0.399 119.515 119.070 0.078 0.000 2.620 45 H HA 0.476 5.032 4.556 -0.000 0.000 0.313 45 H C -1.296 174.078 175.328 0.076 0.000 1.075 45 H CA -0.066 56.023 56.048 0.069 0.000 1.397 45 H CB 0.957 30.756 29.762 0.062 0.000 1.446 45 H HN 0.528 nan 8.280 nan 0.000 0.493 46 D N 6.933 127.135 120.400 -0.329 0.000 2.405 46 D HA 0.171 4.811 4.640 -0.000 0.000 0.264 46 D C -2.052 174.051 176.300 -0.329 0.000 1.240 46 D CA -2.126 51.756 54.000 -0.197 0.000 0.893 46 D CB 1.218 42.057 40.800 0.065 0.000 1.198 46 D HN 0.377 nan 8.370 nan 0.000 0.514 47 P HA -0.096 nan 4.420 nan 0.000 0.225 47 P C 0.274 177.517 177.300 -0.096 0.000 1.148 47 P CA 0.869 63.813 63.100 -0.261 0.000 0.779 47 P CB 0.494 32.104 31.700 -0.150 0.000 0.780 48 E N -0.326 119.824 120.200 -0.083 0.000 2.548 48 E HA 0.046 4.396 4.350 -0.000 0.000 0.206 48 E C -0.035 176.525 176.600 -0.066 0.000 1.005 48 E CA -0.287 56.076 56.400 -0.063 0.000 0.951 48 E CB 0.040 29.698 29.700 -0.071 0.000 1.035 48 E HN 0.034 nan 8.360 nan 0.000 0.470 49 E N 0.280 120.450 120.200 -0.050 0.000 2.660 49 E HA -0.312 4.038 4.350 -0.000 0.000 0.260 49 E C 0.936 177.490 176.600 -0.076 0.000 1.122 49 E CA 0.865 57.245 56.400 -0.033 0.000 0.755 49 E CB -1.206 28.478 29.700 -0.026 0.000 1.345 49 E HN 0.364 nan 8.360 nan 0.000 0.421 50 K N -0.415 119.895 120.400 -0.150 0.000 2.211 50 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 50 K C 0.358 176.646 176.600 -0.520 0.000 1.050 50 K CA 0.998 57.062 56.287 -0.372 0.000 0.945 50 K CB 0.187 32.355 32.500 -0.553 0.000 0.732 50 K HN 0.095 nan 8.250 nan 0.000 0.451 51 Y N 0.565 120.845 120.300 -0.033 0.000 2.361 51 Y HA 0.340 4.890 4.550 -0.000 0.000 0.332 51 Y C -0.063 175.822 175.900 -0.025 0.000 1.101 51 Y CA -1.001 57.082 58.100 -0.029 0.000 1.137 51 Y CB 1.495 39.936 38.460 -0.031 0.000 1.207 51 Y HN -0.261 nan 8.280 nan 0.000 0.463 52 K N 1.270 121.736 120.400 0.110 0.000 2.295 52 K HA 0.479 4.799 4.320 -0.000 0.000 0.239 52 K C -1.404 175.225 176.600 0.048 0.000 0.991 52 K CA -1.052 55.268 56.287 0.054 0.000 0.845 52 K CB 1.212 33.724 32.500 0.020 0.000 1.197 52 K HN 0.472 nan 8.250 nan 0.000 0.441 53 L N 1.484 122.721 121.223 0.024 0.000 2.540 53 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 53 L C 1.168 178.042 176.870 0.008 0.000 1.212 53 L CA 2.243 57.087 54.840 0.008 0.000 0.893 53 L CB -0.155 41.908 42.059 0.005 0.000 1.138 53 L HN 0.875 nan 8.230 nan 0.000 0.491 54 G N 2.324 111.122 108.800 -0.003 0.000 2.213 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 54 G C 0.145 175.049 174.900 0.007 0.000 0.992 54 G CA 0.021 45.121 45.100 -0.000 0.000 0.632 54 G HN 0.598 nan 8.290 nan 0.000 0.511 55 D N 0.950 121.362 120.400 0.021 0.000 2.348 55 D HA 0.463 5.103 4.640 -0.000 0.000 0.253 55 D C 0.527 176.831 176.300 0.006 0.000 1.161 55 D CA 0.068 54.093 54.000 0.042 0.000 0.876 55 D CB 1.610 42.479 40.800 0.116 0.000 1.160 55 D HN 0.141 nan 8.370 nan 0.000 0.459 56 V N 4.110 124.025 119.914 0.001 0.000 2.432 56 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 56 V C 0.551 176.620 176.094 -0.043 0.000 1.046 56 V CA -0.349 61.935 62.300 -0.027 0.000 0.945 56 V CB 1.071 32.883 31.823 -0.018 0.000 0.992 56 V HN 0.380 nan 8.190 nan 0.000 0.471 57 V N 2.336 122.192 119.914 -0.097 0.000 3.158 57 V HA 0.714 4.834 4.120 -0.000 0.000 0.311 57 V C -0.555 175.451 176.094 -0.147 0.000 1.181 57 V CA -1.002 61.208 62.300 -0.150 0.000 1.054 57 V CB 2.305 33.931 31.823 -0.327 0.000 1.085 57 V HN 0.735 nan 8.190 nan 0.000 0.446 58 E N 0.826 120.938 120.200 -0.147 0.000 2.204 58 E HA 0.620 4.970 4.350 -0.000 0.000 0.276 58 E C -1.514 174.993 176.600 -0.154 0.000 0.974 58 E CA -0.677 55.649 56.400 -0.124 0.000 0.815 58 E CB 2.372 32.028 29.700 -0.073 0.000 1.119 58 E HN 0.524 nan 8.360 nan 0.000 0.393 59 I N 2.440 122.912 120.570 -0.164 0.000 2.603 59 I HA 0.437 4.607 4.170 -0.000 0.000 0.300 59 I C -0.536 175.577 176.117 -0.006 0.000 1.017 59 I CA -0.781 60.429 61.300 -0.150 0.000 1.098 59 I CB 1.765 39.539 38.000 -0.378 0.000 1.279 59 I HN 0.477 nan 8.210 nan 0.000 0.437 60 I N 4.226 124.906 120.570 0.183 0.000 2.533 60 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 60 I C -0.144 176.129 176.117 0.260 0.000 1.056 60 I CA -0.653 60.777 61.300 0.217 0.000 1.057 60 I CB 1.445 39.492 38.000 0.078 0.000 1.240 60 I HN 0.644 nan 8.210 nan 0.000 0.423 61 E N 5.318 125.567 120.200 0.082 0.000 2.606 61 E HA 0.057 4.407 4.350 -0.000 0.000 0.248 61 E C -1.076 175.348 176.600 -0.293 0.000 1.005 61 E CA 0.457 56.577 56.400 -0.466 0.000 0.946 61 E CB 0.540 30.073 29.700 -0.279 0.000 0.928 61 E HN 0.597 nan 8.360 nan 0.000 0.494 62 S N 3.899 119.377 115.700 -0.371 0.000 2.745 62 S HA 0.414 4.884 4.470 -0.000 0.000 0.306 62 S C -0.519 173.974 174.600 -0.178 0.000 1.137 62 S CA -0.976 57.117 58.200 -0.178 0.000 0.900 62 S CB 1.452 64.604 63.200 -0.080 0.000 1.176 62 S HN 0.588 nan 8.310 nan 0.000 0.520 63 R N 1.372 121.807 120.500 -0.109 0.000 2.438 63 R HA 0.251 4.591 4.340 -0.000 0.000 0.287 63 R C -2.799 173.443 176.300 -0.096 0.000 1.077 63 R CA -1.370 54.673 56.100 -0.094 0.000 1.034 63 R CB -0.261 30.000 30.300 -0.065 0.000 0.993 63 R HN 0.260 nan 8.270 nan 0.000 0.459 64 P HA -0.121 nan 4.420 nan 0.000 0.261 64 P C -0.141 177.106 177.300 -0.088 0.000 1.158 64 P CA 0.447 63.501 63.100 -0.076 0.000 0.758 64 P CB 0.300 31.966 31.700 -0.057 0.000 0.763 65 I N 0.767 121.276 120.570 -0.101 0.000 4.139 65 I HA 0.086 4.256 4.170 -0.000 0.000 0.320 65 I C 0.874 176.928 176.117 -0.105 0.000 1.290 65 I CA 0.856 62.056 61.300 -0.166 0.000 1.253 65 I CB -0.053 37.757 38.000 -0.316 0.000 1.122 65 I HN 0.437 nan 8.210 nan 0.000 0.421 66 S N -0.842 114.826 115.700 -0.054 0.000 2.656 66 S HA 0.338 4.808 4.470 -0.000 0.000 0.265 66 S C -0.726 173.870 174.600 -0.005 0.000 1.132 66 S CA -1.148 57.037 58.200 -0.024 0.000 0.819 66 S CB 1.210 64.405 63.200 -0.008 0.000 1.119 66 S HN 0.080 nan 8.310 nan 0.000 0.476 67 K N 0.193 120.595 120.400 0.003 0.000 2.382 67 K HA 0.384 4.704 4.320 -0.000 0.000 0.275 67 K C 0.818 177.433 176.600 0.025 0.000 1.009 67 K CA 0.322 56.615 56.287 0.010 0.000 0.970 67 K CB 0.335 32.841 32.500 0.011 0.000 0.934 67 K HN 0.862 nan 8.250 nan 0.000 0.479 68 R N 1.501 122.022 120.500 0.035 0.000 2.147 68 R HA -0.179 4.161 4.340 -0.000 0.000 0.158 68 R C -0.894 175.460 176.300 0.091 0.000 0.870 68 R CA 2.309 58.443 56.100 0.056 0.000 1.862 68 R CB -1.423 28.904 30.300 0.046 0.000 0.805 68 R HN 0.799 nan 8.270 nan 0.000 0.659 69 K N 0.803 121.248 120.400 0.076 0.000 2.285 69 K HA 0.320 4.640 4.320 -0.000 0.000 0.286 69 K C 0.084 176.726 176.600 0.070 0.000 1.072 69 K CA -0.059 56.290 56.287 0.103 0.000 0.913 69 K CB 0.856 33.400 32.500 0.072 0.000 1.067 69 K HN 0.072 nan 8.250 nan 0.000 0.479 70 R N 2.131 122.703 120.500 0.121 0.000 2.569 70 R HA 0.277 4.617 4.340 -0.000 0.000 0.422 70 R C -1.304 174.848 176.300 -0.247 0.000 0.980 70 R CA -0.157 55.906 56.100 -0.062 0.000 1.164 70 R CB 0.428 30.669 30.300 -0.098 0.000 1.520 70 R HN 0.400 nan 8.270 nan 0.000 0.567 71 F N -0.797 119.175 119.950 0.037 0.000 2.613 71 F HA 0.569 5.096 4.527 -0.000 0.000 0.310 71 F C -0.022 175.802 175.800 0.041 0.000 1.085 71 F CA -0.827 57.179 58.000 0.010 0.000 0.945 71 F CB 1.886 40.870 39.000 -0.027 0.000 1.298 71 F HN -0.345 nan 8.300 nan 0.000 0.455 72 R N 0.722 121.366 120.500 0.241 0.000 2.750 72 R HA 0.691 5.031 4.340 -0.000 0.000 0.281 72 R C -1.601 174.740 176.300 0.068 0.000 0.972 72 R CA -1.207 54.992 56.100 0.165 0.000 0.912 72 R CB 2.383 32.773 30.300 0.151 0.000 1.187 72 R HN 0.354 nan 8.270 nan 0.000 0.464 73 V N 4.427 124.330 119.914 -0.018 0.000 2.421 73 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 73 V C 1.665 177.702 176.094 -0.095 0.000 1.031 73 V CA 0.291 62.477 62.300 -0.190 0.000 1.032 73 V CB 0.412 31.921 31.823 -0.523 0.000 1.009 73 V HN 0.771 nan 8.190 nan 0.000 0.477 74 L N 5.280 126.456 121.223 -0.079 0.000 1.988 74 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 74 L C 1.228 178.106 176.870 0.014 0.000 1.071 74 L CA 1.484 56.315 54.840 -0.015 0.000 0.744 74 L CB 0.109 42.159 42.059 -0.016 0.000 0.893 74 L HN 0.873 nan 8.230 nan 0.000 0.433 75 R N -1.441 119.046 120.500 -0.022 0.000 2.709 75 R HA 0.285 4.625 4.340 -0.000 0.000 0.270 75 R C -1.579 174.752 176.300 0.051 0.000 1.038 75 R CA -0.971 55.170 56.100 0.069 0.000 0.872 75 R CB 0.773 31.107 30.300 0.057 0.000 1.259 75 R HN -0.083 nan 8.270 nan 0.000 0.473 76 L N 2.501 123.843 121.223 0.198 0.000 2.361 76 L HA 0.187 4.527 4.340 -0.000 0.000 0.278 76 L C 0.274 177.187 176.870 0.071 0.000 1.113 76 L CA 0.235 55.181 54.840 0.177 0.000 0.849 76 L CB 1.533 43.745 42.059 0.255 0.000 1.155 76 L HN 0.699 nan 8.230 nan 0.000 0.452 77 V N 3.786 123.717 119.914 0.029 0.000 2.825 77 V HA 0.173 4.293 4.120 -0.000 0.000 0.246 77 V C 0.640 176.744 176.094 0.016 0.000 1.068 77 V CA 0.809 63.117 62.300 0.012 0.000 1.088 77 V CB -0.338 31.480 31.823 -0.009 0.000 0.733 77 V HN 0.889 nan 8.190 nan 0.000 0.468 78 E N -0.517 119.696 120.200 0.022 0.000 2.397 78 E HA 0.258 4.608 4.350 -0.000 0.000 0.293 78 E C -0.762 175.853 176.600 0.025 0.000 0.930 78 E CA -0.129 56.282 56.400 0.019 0.000 0.793 78 E CB 1.874 31.579 29.700 0.009 0.000 1.259 78 E HN 0.123 nan 8.360 nan 0.000 0.406 79 S N 2.440 118.155 115.700 0.025 0.000 2.606 79 S HA 0.446 4.916 4.470 -0.000 0.000 0.257 79 S C 0.697 175.308 174.600 0.017 0.000 1.327 79 S CA 0.541 58.756 58.200 0.025 0.000 0.984 79 S CB 0.393 63.603 63.200 0.017 0.000 0.941 79 S HN 0.795 nan 8.310 nan 0.000 0.576 80 G N 1.225 110.034 108.800 0.016 0.000 2.940 80 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.275 80 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.275 80 G C -0.100 174.805 174.900 0.008 0.000 0.350 80 G CA 0.792 45.898 45.100 0.011 0.000 1.186 80 G HN 1.181 nan 8.290 nan 0.000 0.207 81 R N 1.493 121.997 120.500 0.006 0.000 2.446 81 R HA 0.052 4.392 4.340 -0.000 0.000 0.194 81 R C 0.474 176.777 176.300 0.005 0.000 1.204 81 R CA -0.807 55.296 56.100 0.005 0.000 0.763 81 R CB -0.745 29.558 30.300 0.004 0.000 1.430 81 R HN 0.326 nan 8.270 nan 0.000 0.339 82 M N 1.384 120.989 119.600 0.007 0.000 2.632 82 M HA -0.081 4.399 4.480 -0.000 0.000 0.256 82 M C 1.212 177.520 176.300 0.013 0.000 1.080 82 M CA 1.171 56.477 55.300 0.010 0.000 1.084 82 M CB -0.761 31.846 32.600 0.011 0.000 1.439 82 M HN 0.635 nan 8.290 nan 0.000 0.509 83 D N 0.810 121.216 120.400 0.011 0.000 2.149 83 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 83 D C 1.954 178.264 176.300 0.017 0.000 0.990 83 D CA 1.258 55.266 54.000 0.012 0.000 0.839 83 D CB -0.683 40.123 40.800 0.009 0.000 0.948 83 D HN 0.374 nan 8.370 nan 0.000 0.460 84 L N 0.494 121.726 121.223 0.015 0.000 2.044 84 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 84 L C 2.905 179.796 176.870 0.034 0.000 1.075 84 L CA 0.570 55.421 54.840 0.019 0.000 0.747 84 L CB -0.362 41.699 42.059 0.004 0.000 0.903 84 L HN -0.071 nan 8.230 nan 0.000 0.435 85 V N -0.484 119.444 119.914 0.023 0.000 2.469 85 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 85 V C 2.530 178.680 176.094 0.094 0.000 1.064 85 V CA 1.477 63.801 62.300 0.040 0.000 1.066 85 V CB -0.605 31.228 31.823 0.017 0.000 0.667 85 V HN 0.411 nan 8.190 nan 0.000 0.461 86 E N 0.459 120.693 120.200 0.058 0.000 2.023 86 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 86 E C 2.301 178.930 176.600 0.048 0.000 1.003 86 E CA 1.086 57.514 56.400 0.046 0.000 0.809 86 E CB -0.408 29.307 29.700 0.024 0.000 0.755 86 E HN 0.471 nan 8.360 nan 0.000 0.449 87 K N 0.434 120.863 120.400 0.048 0.000 2.049 87 K HA -0.237 4.083 4.320 -0.000 0.000 0.219 87 K C 2.222 178.848 176.600 0.042 0.000 1.056 87 K CA 1.582 57.892 56.287 0.038 0.000 0.946 87 K CB -1.156 31.374 32.500 0.049 0.000 0.723 87 K HN 0.250 nan 8.250 nan 0.000 0.453 88 Y N 1.842 122.115 120.300 -0.045 0.000 2.030 88 Y HA -0.260 4.290 4.550 -0.000 0.000 0.274 88 Y C 2.345 178.188 175.900 -0.094 0.000 1.153 88 Y CA 1.839 59.900 58.100 -0.065 0.000 1.115 88 Y CB -0.661 37.770 38.460 -0.048 0.000 0.969 88 Y HN -0.019 nan 8.280 nan 0.000 0.488 89 L N -0.183 121.059 121.223 0.031 0.000 2.021 89 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 89 L C 2.492 179.247 176.870 -0.192 0.000 1.074 89 L CA 2.006 56.788 54.840 -0.097 0.000 0.760 89 L CB -0.843 41.234 42.059 0.031 0.000 0.889 89 L HN 0.368 nan 8.230 nan 0.000 0.433 90 I N -0.858 119.638 120.570 -0.123 0.000 2.142 90 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 90 I C 2.880 178.883 176.117 -0.190 0.000 1.078 90 I CA 1.167 62.396 61.300 -0.118 0.000 1.343 90 I CB -0.492 37.472 38.000 -0.060 0.000 1.046 90 I HN 0.250 nan 8.210 nan 0.000 0.405 91 R N 1.303 121.669 120.500 -0.223 0.000 2.139 91 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 91 R C 2.423 178.345 176.300 -0.630 0.000 1.145 91 R CA 1.823 57.754 56.100 -0.281 0.000 0.976 91 R CB -0.275 29.891 30.300 -0.223 0.000 0.866 91 R HN 0.348 nan 8.270 nan 0.000 0.449 92 R N 0.219 120.273 120.500 -0.743 0.000 2.119 92 R HA -0.091 4.249 4.340 -0.000 0.000 0.222 92 R C 2.178 178.146 176.300 -0.554 0.000 1.088 92 R CA 1.368 56.885 56.100 -0.971 0.000 0.984 92 R CB -0.146 29.684 30.300 -0.783 0.000 0.884 92 R HN 0.273 nan 8.270 nan 0.000 0.447 93 Q N 0.120 119.728 119.800 -0.319 0.000 2.230 93 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 93 Q C 0.913 176.878 176.000 -0.058 0.000 0.963 93 Q CA 1.183 56.900 55.803 -0.142 0.000 0.866 93 Q CB 0.132 28.809 28.738 -0.102 0.000 0.931 93 Q HN 0.364 nan 8.270 nan 0.000 0.452 94 N N -0.302 118.366 118.700 -0.054 0.000 2.396 94 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 94 N C 1.040 176.677 175.510 0.212 0.000 1.028 94 N CA 0.700 53.791 53.050 0.067 0.000 0.893 94 N CB -0.158 38.377 38.487 0.081 0.000 0.967 94 N HN 0.341 nan 8.380 nan 0.000 0.440 95 Y N 1.823 122.095 120.300 -0.048 0.000 2.241 95 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 95 Y C 2.358 178.240 175.900 -0.030 0.000 1.166 95 Y CA 0.613 58.689 58.100 -0.040 0.000 1.203 95 Y CB -0.608 37.822 38.460 -0.051 0.000 0.977 95 Y HN 0.070 nan 8.280 nan 0.000 0.529 96 Q N 0.206 120.089 119.800 0.139 0.000 2.077 96 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 96 Q C 1.687 177.713 176.000 0.043 0.000 0.989 96 Q CA 1.782 57.625 55.803 0.067 0.000 0.853 96 Q CB -0.870 27.892 28.738 0.039 0.000 0.907 96 Q HN 0.534 nan 8.270 nan 0.000 0.418 97 S N -0.199 115.527 115.700 0.044 0.000 3.122 97 S HA 0.273 4.743 4.470 -0.000 0.000 0.249 97 S C 0.831 175.440 174.600 0.015 0.000 1.334 97 S CA -0.124 58.091 58.200 0.025 0.000 1.251 97 S CB -0.484 62.730 63.200 0.024 0.000 1.034 97 S HN 0.271 nan 8.310 nan 0.000 0.478 98 L N 0.420 121.644 121.223 0.002 0.000 3.521 98 L HA 0.206 4.546 4.340 -0.000 0.000 0.323 98 L C 1.101 177.949 176.870 -0.037 0.000 1.268 98 L CA 0.098 54.921 54.840 -0.028 0.000 1.064 98 L CB 0.169 42.187 42.059 -0.069 0.000 1.455 98 L HN 0.561 nan 8.230 nan 0.000 0.622 99 S N 0.392 116.079 115.700 -0.021 0.000 3.769 99 S HA 0.260 4.730 4.470 -0.000 0.000 0.183 99 S C 0.856 175.447 174.600 -0.015 0.000 0.903 99 S CA 0.090 58.277 58.200 -0.022 0.000 1.413 99 S CB 0.390 63.580 63.200 -0.016 0.000 0.753 99 S HN 0.269 nan 8.310 nan 0.000 0.773 100 K N -0.373 120.021 120.400 -0.010 0.000 2.603 100 K HA 0.394 4.714 4.320 -0.000 0.000 0.195 100 K C 0.683 177.281 176.600 -0.004 0.000 1.213 100 K CA -0.596 55.686 56.287 -0.007 0.000 1.084 100 K CB 0.549 33.045 32.500 -0.008 0.000 0.981 100 K HN 0.122 nan 8.250 nan 0.000 0.577 101 R N 1.013 121.512 120.500 -0.002 0.000 1.805 101 R HA 0.525 4.865 4.340 -0.000 0.000 0.126 101 R C 0.564 176.865 176.300 0.003 0.000 2.041 101 R CA 0.559 56.660 56.100 0.001 0.000 1.762 101 R CB -0.434 29.868 30.300 0.003 0.000 1.390 101 R HN 0.189 nan 8.270 nan 0.000 0.488 102 G N -1.862 106.941 108.800 0.005 0.000 2.489 102 G HA2 0.449 4.409 3.960 -0.000 0.000 0.291 102 G HA3 0.449 4.409 3.960 -0.000 0.000 0.291 102 G C -0.814 174.092 174.900 0.010 0.000 1.487 102 G CA -0.001 45.103 45.100 0.007 0.000 0.795 102 G HN 0.592 nan 8.290 nan 0.000 0.513 103 G N -0.630 108.176 108.800 0.011 0.000 3.218 103 G HA2 0.565 4.525 3.960 -0.000 0.000 0.143 103 G HA3 0.565 4.525 3.960 -0.000 0.000 0.143 103 G C -1.281 173.625 174.900 0.010 0.000 1.220 103 G CA 0.085 45.192 45.100 0.013 0.000 1.382 103 G HN 0.676 nan 8.290 nan 0.000 0.682 104 K N 0.229 120.636 120.400 0.011 0.000 2.477 104 K HA 0.783 5.103 4.320 -0.000 0.000 0.255 104 K C -0.322 176.283 176.600 0.009 0.000 0.952 104 K CA -0.130 56.161 56.287 0.007 0.000 0.826 104 K CB 2.055 34.557 32.500 0.002 0.000 1.331 104 K HN 0.749 nan 8.250 nan 0.000 0.437 105 A N 0.000 122.823 122.820 0.006 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.041 52.037 0.006 0.000 0.836 105 A CB 0.000 19.002 19.000 0.004 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486