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 2de7_1_E DATA FIRST_RESID 3 DATA SEQUENCE QIWLKVCAAS DMQPGTIRRV NRVGAAPLAV YRVGDQFYAT EDTCTHGIAS DATA SEQUENCE LSEGTLDGDV IECPFHGGAF NVCTGMPASS PCTVPLGVFE VEVKEGEVYV DATA SEQUENCE AGEKKLE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.005 176.000 0.009 0.000 1.003 3 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 4 I N 0.620 121.179 120.570 -0.018 0.000 2.087 4 I HA -0.178 3.993 4.170 0.002 0.000 0.240 4 I C -0.023 175.933 176.117 -0.270 0.000 1.054 4 I CA 2.010 63.215 61.300 -0.158 0.000 1.311 4 I CB 0.235 38.158 38.000 -0.128 0.000 1.024 4 I HN 0.155 nan 8.210 nan 0.000 0.402 5 W N 0.546 121.876 121.300 0.050 0.000 2.587 5 W HA 0.518 5.179 4.660 0.002 0.000 0.324 5 W C -0.785 175.831 176.519 0.161 0.000 1.040 5 W CA -0.796 56.608 57.345 0.099 0.000 1.222 5 W CB 0.998 30.476 29.460 0.029 0.000 1.381 5 W HN -0.278 nan 8.180 nan 0.000 0.483 6 L N 3.630 125.088 121.223 0.392 0.000 2.282 6 L HA 0.338 4.680 4.340 0.002 0.000 0.288 6 L C 0.199 177.186 176.870 0.196 0.000 1.033 6 L CA -0.982 53.998 54.840 0.234 0.000 0.807 6 L CB 1.398 43.521 42.059 0.107 0.000 1.209 6 L HN 0.469 nan 8.230 nan 0.000 0.423 7 K N 2.605 123.049 120.400 0.074 0.000 2.349 7 K HA 0.239 4.560 4.320 0.002 0.000 0.288 7 K C 0.312 176.795 176.600 -0.194 0.000 1.058 7 K CA -0.259 55.884 56.287 -0.240 0.000 0.953 7 K CB 1.085 33.477 32.500 -0.180 0.000 0.997 7 K HN 0.462 nan 8.250 nan 0.000 0.477 8 V N 3.833 123.586 119.914 -0.267 0.000 2.502 8 V HA 0.032 4.153 4.120 0.002 0.000 0.234 8 V C 0.599 176.589 176.094 -0.173 0.000 1.072 8 V CA 0.810 63.008 62.300 -0.170 0.000 1.094 8 V CB -0.045 31.694 31.823 -0.140 0.000 0.761 8 V HN 1.097 nan 8.190 nan 0.000 0.489 9 C N -1.516 117.651 119.300 -0.222 0.000 3.233 9 C HA 0.809 5.271 4.460 0.002 0.000 0.358 9 C C -0.194 174.674 174.990 -0.204 0.000 1.461 9 C CA -1.014 57.902 59.018 -0.171 0.000 1.180 9 C CB 0.832 28.512 27.740 -0.100 0.000 1.604 9 C HN 0.691 nan 8.230 nan 0.000 0.437 10 A N 0.502 123.240 122.820 -0.137 0.000 2.388 10 A HA 0.661 4.982 4.320 0.002 0.000 0.257 10 A C 1.383 178.904 177.584 -0.104 0.000 1.095 10 A CA 0.378 52.340 52.037 -0.124 0.000 0.791 10 A CB 0.264 19.221 19.000 -0.072 0.000 1.029 10 A HN 2.509 nan 8.150 nan 0.000 0.489 11 A N 1.775 124.513 122.820 -0.136 0.000 2.139 11 A HA -0.087 4.235 4.320 0.002 0.000 0.221 11 A C 2.296 179.945 177.584 0.108 0.000 1.159 11 A CA 2.234 54.235 52.037 -0.061 0.000 0.662 11 A CB -0.579 18.377 19.000 -0.074 0.000 0.796 11 A HN 1.230 nan 8.150 nan 0.000 0.463 12 S N -0.206 115.515 115.700 0.036 0.000 2.436 12 S HA -0.106 4.365 4.470 0.002 0.000 0.228 12 S C 1.240 175.864 174.600 0.041 0.000 1.014 12 S CA 1.060 59.285 58.200 0.042 0.000 0.950 12 S CB -0.437 62.771 63.200 0.013 0.000 0.784 12 S HN 0.598 nan 8.310 nan 0.000 0.504 13 D N 1.031 121.448 120.400 0.028 0.000 2.392 13 D HA 0.057 4.699 4.640 0.002 0.000 0.228 13 D C 0.104 176.433 176.300 0.048 0.000 1.003 13 D CA 0.705 54.718 54.000 0.022 0.000 0.917 13 D CB 0.035 40.834 40.800 -0.003 0.000 0.890 13 D HN 0.482 nan 8.370 nan 0.000 0.532 14 M N 0.881 120.537 119.600 0.093 0.000 2.259 14 M HA 0.179 4.660 4.480 0.002 0.000 0.304 14 M C -0.348 175.991 176.300 0.064 0.000 1.019 14 M CA -0.708 54.652 55.300 0.100 0.000 0.922 14 M CB 2.870 35.588 32.600 0.197 0.000 1.600 14 M HN -0.351 nan 8.290 nan 0.000 0.433 15 Q N 2.465 122.280 119.800 0.025 0.000 2.260 15 Q HA 0.480 4.822 4.340 0.002 0.000 0.242 15 Q C -2.322 173.660 176.000 -0.028 0.000 0.932 15 Q CA -1.711 54.094 55.803 0.003 0.000 0.891 15 Q CB 0.762 29.504 28.738 0.006 0.000 1.222 15 Q HN 0.305 nan 8.270 nan 0.000 0.453 16 P HA -0.018 nan 4.420 nan 0.000 0.264 16 P C 0.300 177.582 177.300 -0.032 0.000 1.183 16 P CA 1.008 64.070 63.100 -0.064 0.000 0.763 16 P CB 0.314 31.987 31.700 -0.045 0.000 0.807 17 G N 1.160 109.944 108.800 -0.027 0.000 2.147 17 G HA2 -0.191 3.771 3.960 0.002 0.000 0.244 17 G HA3 -0.191 3.771 3.960 0.002 0.000 0.244 17 G C 0.258 175.178 174.900 0.033 0.000 1.005 17 G CA 0.352 45.460 45.100 0.013 0.000 0.713 17 G HN 0.799 nan 8.290 nan 0.000 0.515 18 T N -1.867 112.702 114.554 0.024 0.000 2.938 18 T HA 0.835 5.187 4.350 0.002 0.000 0.285 18 T C -0.034 174.696 174.700 0.049 0.000 1.028 18 T CA -0.881 61.239 62.100 0.033 0.000 1.005 18 T CB 2.696 71.574 68.868 0.016 0.000 1.157 18 T HN 0.638 nan 8.240 nan 0.000 0.550 19 I N -0.013 120.567 120.570 0.017 0.000 2.647 19 I HA 0.594 4.765 4.170 0.002 0.000 0.295 19 I C -0.294 175.772 176.117 -0.084 0.000 1.078 19 I CA -1.036 60.228 61.300 -0.061 0.000 1.048 19 I CB 2.549 40.510 38.000 -0.065 0.000 1.239 19 I HN 0.567 nan 8.210 nan 0.000 0.421 20 R N 4.078 124.495 120.500 -0.138 0.000 2.532 20 R HA 0.477 4.818 4.340 0.002 0.000 0.297 20 R C -0.947 175.266 176.300 -0.145 0.000 0.984 20 R CA -0.820 55.219 56.100 -0.102 0.000 0.884 20 R CB 2.155 32.423 30.300 -0.053 0.000 1.182 20 R HN 0.663 nan 8.270 nan 0.000 0.442 21 R N 3.356 123.786 120.500 -0.117 0.000 2.308 21 R HA 0.297 4.638 4.340 0.002 0.000 0.305 21 R C -1.180 175.055 176.300 -0.107 0.000 1.053 21 R CA -0.313 55.712 56.100 -0.124 0.000 0.957 21 R CB 1.132 31.374 30.300 -0.097 0.000 1.022 21 R HN 0.287 nan 8.270 nan 0.000 0.461 22 V N 5.884 125.724 119.914 -0.125 0.000 2.293 22 V HA 0.193 4.314 4.120 0.002 0.000 0.275 22 V C -0.397 175.634 176.094 -0.106 0.000 1.021 22 V CA -0.960 61.275 62.300 -0.109 0.000 0.815 22 V CB 1.009 32.761 31.823 -0.118 0.000 1.025 22 V HN 0.794 nan 8.190 nan 0.000 0.448 23 N N 5.068 123.720 118.700 -0.080 0.000 2.497 23 N HA 0.389 5.130 4.740 0.002 0.000 0.271 23 N C -0.162 175.311 175.510 -0.061 0.000 1.142 23 N CA -0.121 52.888 53.050 -0.069 0.000 0.965 23 N CB 1.406 39.862 38.487 -0.052 0.000 1.077 23 N HN 0.556 nan 8.380 nan 0.000 0.462 24 R N 0.494 120.958 120.500 -0.061 0.000 2.599 24 R HA 0.325 4.667 4.340 0.002 0.000 0.295 24 R C -0.494 175.787 176.300 -0.032 0.000 0.963 24 R CA -0.879 55.193 56.100 -0.047 0.000 0.883 24 R CB 2.230 32.495 30.300 -0.057 0.000 1.171 24 R HN 0.259 nan 8.270 nan 0.000 0.450 25 V N 3.328 123.229 119.914 -0.021 0.000 2.485 25 V HA 0.240 4.362 4.120 0.002 0.000 0.287 25 V C 1.080 177.167 176.094 -0.011 0.000 1.022 25 V CA 1.699 63.990 62.300 -0.014 0.000 1.067 25 V CB 0.263 32.081 31.823 -0.009 0.000 0.967 25 V HN 1.050 nan 8.190 nan 0.000 0.479 26 G N 3.922 112.715 108.800 -0.010 0.000 2.155 26 G HA2 0.004 3.965 3.960 0.002 0.000 0.257 26 G HA3 0.004 3.965 3.960 0.002 0.000 0.257 26 G C 0.269 175.166 174.900 -0.006 0.000 0.983 26 G CA 0.283 45.379 45.100 -0.007 0.000 0.676 26 G HN 2.144 nan 8.290 nan 0.000 0.528 27 A N -1.225 121.587 122.820 -0.013 0.000 2.594 27 A HA 1.047 5.369 4.320 0.002 0.000 0.291 27 A C 0.244 177.811 177.584 -0.028 0.000 1.105 27 A CA 0.378 52.408 52.037 -0.012 0.000 0.694 27 A CB 0.817 19.813 19.000 -0.007 0.000 1.291 27 A HN 2.041 nan 8.150 nan 0.000 0.410 28 A N 1.650 124.454 122.820 -0.027 0.000 2.445 28 A HA 0.619 4.940 4.320 0.002 0.000 0.242 28 A C -2.124 175.405 177.584 -0.092 0.000 1.075 28 A CA -0.957 51.053 52.037 -0.046 0.000 0.777 28 A CB -0.564 18.419 19.000 -0.028 0.000 1.013 28 A HN 0.590 nan 8.150 nan 0.000 0.493 29 P HA 0.340 nan 4.420 nan 0.000 0.272 29 P C -0.789 176.390 177.300 -0.202 0.000 1.223 29 P CA 0.075 63.094 63.100 -0.136 0.000 0.784 29 P CB 0.697 32.334 31.700 -0.105 0.000 0.923 30 L N 0.808 121.882 121.223 -0.248 0.000 2.313 30 L HA 0.780 5.121 4.340 0.002 0.000 0.268 30 L C 0.272 176.996 176.870 -0.244 0.000 1.010 30 L CA -1.191 53.453 54.840 -0.326 0.000 0.814 30 L CB 1.805 43.592 42.059 -0.453 0.000 1.304 30 L HN 0.372 nan 8.230 nan 0.000 0.441 31 A N 1.150 123.819 122.820 -0.253 0.000 2.335 31 A HA 0.704 5.025 4.320 0.002 0.000 0.304 31 A C -1.035 176.273 177.584 -0.460 0.000 1.118 31 A CA -0.439 51.367 52.037 -0.386 0.000 0.757 31 A CB 1.499 20.218 19.000 -0.468 0.000 1.188 31 A HN 0.331 nan 8.150 nan 0.000 0.460 32 V N 3.463 123.145 119.914 -0.388 0.000 2.370 32 V HA 0.439 4.561 4.120 0.002 0.000 0.283 32 V C -1.120 174.844 176.094 -0.217 0.000 1.023 32 V CA -0.285 61.922 62.300 -0.155 0.000 0.857 32 V CB 0.555 32.384 31.823 0.009 0.000 0.985 32 V HN 0.738 nan 8.190 nan 0.000 0.443 33 Y N 3.214 123.598 120.300 0.140 0.000 2.409 33 Y HA 0.667 5.218 4.550 0.002 0.000 0.339 33 Y C 0.286 176.187 175.900 0.002 0.000 1.033 33 Y CA -1.095 57.059 58.100 0.089 0.000 1.094 33 Y CB 1.345 39.874 38.460 0.116 0.000 1.210 33 Y HN 0.528 nan 8.280 nan 0.000 0.456 34 R N 2.077 122.580 120.500 0.005 0.000 2.288 34 R HA 0.659 5.000 4.340 0.002 0.000 0.326 34 R C -2.011 174.182 176.300 -0.177 0.000 0.959 34 R CA -0.477 55.390 56.100 -0.389 0.000 0.834 34 R CB 0.638 30.566 30.300 -0.620 0.000 1.157 34 R HN 0.637 nan 8.270 nan 0.000 0.470 35 V N 6.357 126.201 119.914 -0.117 0.000 2.277 35 V HA 0.412 4.533 4.120 0.002 0.000 0.269 35 V C 1.127 177.187 176.094 -0.057 0.000 1.036 35 V CA 0.522 62.825 62.300 0.005 0.000 0.821 35 V CB 0.271 32.203 31.823 0.181 0.000 1.052 35 V HN 1.157 nan 8.190 nan 0.000 0.462 36 G N 5.395 114.149 108.800 -0.076 0.000 2.557 36 G HA2 -0.308 3.654 3.960 0.002 0.000 0.292 36 G HA3 -0.308 3.654 3.960 0.002 0.000 0.292 36 G C 0.356 175.179 174.900 -0.128 0.000 1.162 36 G CA 0.712 45.772 45.100 -0.067 0.000 0.964 36 G HN 0.616 nan 8.290 nan 0.000 0.541 37 D N 1.383 121.724 120.400 -0.099 0.000 2.398 37 D HA 0.294 4.935 4.640 0.002 0.000 0.210 37 D C 0.782 177.014 176.300 -0.112 0.000 1.094 37 D CA 0.224 54.172 54.000 -0.086 0.000 0.839 37 D CB 0.350 41.151 40.800 0.002 0.000 0.963 37 D HN 0.296 nan 8.370 nan 0.000 0.506 38 Q N -0.043 119.636 119.800 -0.202 0.000 2.214 38 Q HA 0.418 4.760 4.340 0.002 0.000 0.251 38 Q C -0.715 174.955 176.000 -0.550 0.000 0.936 38 Q CA -0.281 55.374 55.803 -0.247 0.000 0.894 38 Q CB 1.463 30.073 28.738 -0.214 0.000 1.252 38 Q HN 0.038 nan 8.270 nan 0.000 0.448 39 F N 1.145 120.812 119.950 -0.473 0.000 2.520 39 F HA 0.492 5.020 4.527 0.002 0.000 0.322 39 F C -0.599 174.865 175.800 -0.560 0.000 1.103 39 F CA -0.660 57.131 58.000 -0.347 0.000 0.926 39 F CB 1.226 40.149 39.000 -0.129 0.000 1.154 39 F HN 0.343 nan 8.300 nan 0.000 0.453 40 Y N 0.704 121.198 120.300 0.324 0.000 2.638 40 Y HA 0.843 5.394 4.550 0.002 0.000 0.339 40 Y C -0.367 175.763 175.900 0.383 0.000 1.084 40 Y CA -1.654 56.623 58.100 0.296 0.000 1.068 40 Y CB 2.021 40.600 38.460 0.199 0.000 1.294 40 Y HN 0.690 nan 8.280 nan 0.000 0.480 41 A N 0.554 123.690 122.820 0.526 0.000 2.574 41 A HA 0.836 5.157 4.320 0.002 0.000 0.297 41 A C -0.720 177.123 177.584 0.432 0.000 1.062 41 A CA -0.159 52.131 52.037 0.422 0.000 0.686 41 A CB 1.520 20.677 19.000 0.263 0.000 1.285 41 A HN 0.919 nan 8.150 nan 0.000 0.403 42 T N -1.388 113.382 114.554 0.360 0.000 2.681 42 T HA 0.676 5.028 4.350 0.002 0.000 0.296 42 T C -0.523 174.227 174.700 0.083 0.000 1.157 42 T CA -0.720 61.575 62.100 0.325 0.000 1.025 42 T CB 0.726 69.738 68.868 0.240 0.000 1.441 42 T HN 0.668 nan 8.240 nan 0.000 0.504 43 E N 0.360 120.620 120.200 0.100 0.000 2.404 43 E HA 0.170 4.522 4.350 0.002 0.000 0.261 43 E C 0.178 176.729 176.600 -0.082 0.000 1.074 43 E CA -0.103 56.267 56.400 -0.050 0.000 0.917 43 E CB 0.635 30.349 29.700 0.023 0.000 0.965 43 E HN 0.798 nan 8.360 nan 0.000 0.433 44 D N 0.775 121.101 120.400 -0.123 0.000 2.249 44 D HA -0.059 4.583 4.640 0.002 0.000 0.205 44 D C -0.200 176.045 176.300 -0.092 0.000 0.962 44 D CA 0.562 54.496 54.000 -0.110 0.000 0.860 44 D CB 0.344 41.066 40.800 -0.130 0.000 0.955 44 D HN 0.264 nan 8.370 nan 0.000 0.505 45 T N 0.879 115.378 114.554 -0.092 0.000 2.779 45 T HA 0.095 4.446 4.350 0.002 0.000 0.296 45 T C 0.134 174.781 174.700 -0.089 0.000 0.938 45 T CA -0.534 61.512 62.100 -0.091 0.000 1.119 45 T CB 0.609 69.435 68.868 -0.070 0.000 0.891 45 T HN 0.205 nan 8.240 nan 0.000 0.526 46 C N 5.070 124.326 119.300 -0.073 0.000 2.611 46 C HA 0.068 4.529 4.460 0.002 0.000 0.416 46 C C 2.403 177.439 174.990 0.077 0.000 1.366 46 C CA 0.511 59.544 59.018 0.026 0.000 1.761 46 C CB -0.718 27.089 27.740 0.111 0.000 2.619 46 C HN 1.094 nan 8.230 nan 0.000 0.606 47 T N 1.240 115.882 114.554 0.146 0.000 3.072 47 T HA -0.160 4.191 4.350 0.002 0.000 0.266 47 T C 1.577 176.418 174.700 0.235 0.000 1.127 47 T CA 1.746 63.948 62.100 0.169 0.000 1.107 47 T CB -0.554 68.432 68.868 0.197 0.000 0.910 47 T HN 0.933 nan 8.240 nan 0.000 0.513 48 H N 0.805 120.003 119.070 0.213 0.000 2.548 48 H HA 0.368 4.926 4.556 0.003 0.000 0.265 48 H C 1.039 176.463 175.328 0.160 0.000 0.969 48 H CA 0.838 56.991 56.048 0.174 0.000 1.155 48 H CB 0.021 29.900 29.762 0.194 0.000 1.394 48 H HN 0.595 nan 8.280 nan 0.000 0.570 49 G N 0.674 109.522 108.800 0.080 0.000 2.704 49 G HA2 0.126 4.087 3.960 0.002 0.000 0.118 49 G HA3 0.126 4.087 3.960 0.002 0.000 0.118 49 G C -0.035 174.856 174.900 -0.014 0.000 1.197 49 G CA 0.103 45.220 45.100 0.029 0.000 1.152 49 G HN 0.206 nan 8.290 nan 0.000 0.571 50 I N -1.047 119.483 120.570 -0.066 0.000 4.050 50 I HA 0.717 4.888 4.170 0.002 0.000 0.327 50 I C 0.818 176.725 176.117 -0.350 0.000 1.473 50 I CA -0.135 61.097 61.300 -0.113 0.000 1.124 50 I CB 0.790 38.800 38.000 0.016 0.000 1.129 50 I HN 0.479 nan 8.210 nan 0.000 0.428 51 A N 1.185 123.562 122.820 -0.737 0.000 2.366 51 A HA 0.535 4.857 4.320 0.002 0.000 0.249 51 A C 0.310 177.649 177.584 -0.408 0.000 1.084 51 A CA -0.085 51.323 52.037 -1.047 0.000 0.794 51 A CB 0.579 18.708 19.000 -1.452 0.000 1.034 51 A HN 0.385 nan 8.150 nan 0.000 0.491 52 S N 1.019 116.555 115.700 -0.274 0.000 2.420 52 S HA 0.372 4.843 4.470 0.002 0.000 0.313 52 S C 0.935 175.489 174.600 -0.077 0.000 1.079 52 S CA -0.707 57.415 58.200 -0.131 0.000 1.104 52 S CB -0.294 62.858 63.200 -0.080 0.000 0.969 52 S HN 0.549 nan 8.310 nan 0.000 0.471 53 L N 4.298 125.496 121.223 -0.042 0.000 2.265 53 L HA -0.071 4.271 4.340 0.002 0.000 0.215 53 L C 2.643 179.544 176.870 0.052 0.000 1.117 53 L CA 1.279 56.146 54.840 0.045 0.000 0.782 53 L CB -0.615 41.510 42.059 0.109 0.000 0.914 53 L HN 0.817 nan 8.230 nan 0.000 0.441 54 S N -1.029 114.656 115.700 -0.025 0.000 2.507 54 S HA -0.142 4.329 4.470 0.002 0.000 0.235 54 S C 1.392 175.988 174.600 -0.008 0.000 0.988 54 S CA 0.705 58.873 58.200 -0.053 0.000 0.944 54 S CB -0.221 62.916 63.200 -0.106 0.000 0.762 54 S HN 0.524 nan 8.310 nan 0.000 0.526 55 E N 1.043 121.248 120.200 0.008 0.000 2.444 55 E HA 0.269 4.620 4.350 0.002 0.000 0.191 55 E C 1.039 177.670 176.600 0.052 0.000 1.041 55 E CA -0.113 56.303 56.400 0.027 0.000 0.883 55 E CB 0.452 30.171 29.700 0.031 0.000 1.024 55 E HN 0.647 nan 8.360 nan 0.000 0.470 56 G N 0.220 109.060 108.800 0.066 0.000 2.606 56 G HA2 0.276 4.237 3.960 0.002 0.000 0.262 56 G HA3 0.276 4.237 3.960 0.002 0.000 0.262 56 G C -0.297 174.654 174.900 0.085 0.000 1.394 56 G CA -0.274 44.877 45.100 0.085 0.000 1.044 56 G HN -0.040 nan 8.290 nan 0.000 0.553 57 T N 0.488 115.094 114.554 0.087 0.000 2.792 57 T HA 0.409 4.760 4.350 0.002 0.000 0.280 57 T C -0.841 173.908 174.700 0.082 0.000 0.990 57 T CA -0.248 61.897 62.100 0.074 0.000 0.960 57 T CB 1.619 70.519 68.868 0.054 0.000 0.939 57 T HN 0.298 nan 8.240 nan 0.000 0.439 58 L N 3.636 124.912 121.223 0.087 0.000 2.265 58 L HA 0.454 4.795 4.340 0.002 0.000 0.288 58 L C -0.248 176.649 176.870 0.044 0.000 1.058 58 L CA -0.073 54.816 54.840 0.082 0.000 0.809 58 L CB 0.667 42.801 42.059 0.124 0.000 1.179 58 L HN 0.528 nan 8.230 nan 0.000 0.429 59 D N 4.726 125.140 120.400 0.022 0.000 2.458 59 D HA 0.459 5.101 4.640 0.002 0.000 0.258 59 D C 0.677 176.975 176.300 -0.002 0.000 1.134 59 D CA 0.755 54.761 54.000 0.010 0.000 0.915 59 D CB 0.741 41.544 40.800 0.004 0.000 1.028 59 D HN 0.809 nan 8.370 nan 0.000 0.508 60 G N 4.624 113.426 108.800 0.003 0.000 2.595 60 G HA2 -0.317 3.644 3.960 0.002 0.000 0.297 60 G HA3 -0.317 3.644 3.960 0.002 0.000 0.297 60 G C 0.503 175.395 174.900 -0.012 0.000 1.181 60 G CA 0.544 45.643 45.100 -0.003 0.000 0.963 60 G HN 0.567 nan 8.290 nan 0.000 0.541 61 D N 0.543 120.919 120.400 -0.040 0.000 2.424 61 D HA 0.390 5.031 4.640 0.002 0.000 0.220 61 D C 0.380 176.604 176.300 -0.127 0.000 1.150 61 D CA 0.239 54.186 54.000 -0.090 0.000 0.831 61 D CB 0.369 41.098 40.800 -0.119 0.000 0.981 61 D HN 0.581 nan 8.370 nan 0.000 0.500 62 V N 1.483 121.347 119.914 -0.083 0.000 2.448 62 V HA 0.342 4.463 4.120 0.002 0.000 0.295 62 V C -0.419 175.648 176.094 -0.044 0.000 1.025 62 V CA -1.090 61.168 62.300 -0.069 0.000 0.859 62 V CB 1.791 33.589 31.823 -0.043 0.000 0.988 62 V HN 0.083 nan 8.190 nan 0.000 0.431 63 I N 4.106 124.655 120.570 -0.035 0.000 2.359 63 I HA 0.450 4.621 4.170 0.002 0.000 0.294 63 I C 0.030 176.214 176.117 0.112 0.000 0.987 63 I CA 0.025 61.353 61.300 0.047 0.000 1.225 63 I CB 1.378 39.411 38.000 0.055 0.000 1.366 63 I HN 0.819 nan 8.210 nan 0.000 0.466 64 E N 7.295 127.554 120.200 0.099 0.000 2.133 64 E HA 0.240 4.591 4.350 0.002 0.000 0.274 64 E C -1.077 175.591 176.600 0.113 0.000 0.930 64 E CA -0.770 55.681 56.400 0.084 0.000 0.770 64 E CB 1.169 30.898 29.700 0.050 0.000 1.104 64 E HN 0.833 nan 8.360 nan 0.000 0.403 65 C N 7.251 126.628 119.300 0.129 0.000 2.653 65 C HA 0.216 4.678 4.460 0.002 0.000 0.421 65 C C -0.869 174.189 174.990 0.114 0.000 1.334 65 C CA -1.452 57.643 59.018 0.129 0.000 1.885 65 C CB 0.307 28.142 27.740 0.158 0.000 2.645 65 C HN 0.736 nan 8.230 nan 0.000 0.601 66 P HA -0.043 nan 4.420 nan 0.000 0.229 66 P C 1.276 178.721 177.300 0.242 0.000 1.160 66 P CA 1.235 64.430 63.100 0.159 0.000 0.777 66 P CB -0.000 31.795 31.700 0.159 0.000 0.814 67 F N 0.753 120.645 119.950 -0.098 0.000 2.094 67 F HA -0.014 4.516 4.527 0.005 0.000 0.291 67 F C 2.078 177.668 175.800 -0.350 0.000 1.109 67 F CA 1.411 59.234 58.000 -0.295 0.000 1.221 67 F CB -1.195 37.515 39.000 -0.482 0.000 1.014 67 F HN 0.091 nan 8.300 nan 0.000 0.473 68 H N -2.265 116.970 119.070 0.274 0.000 3.058 68 H HA 0.396 4.951 4.556 -0.001 0.000 0.266 68 H C 1.484 176.839 175.328 0.043 0.000 1.135 68 H CA 0.386 56.512 56.048 0.129 0.000 1.174 68 H CB 0.602 30.439 29.762 0.124 0.000 1.581 68 H HN 0.280 nan 8.280 nan 0.000 0.553 69 G N 0.865 109.744 108.800 0.131 0.000 2.159 69 G HA2 -0.266 3.695 3.960 0.002 0.000 0.256 69 G HA3 -0.266 3.695 3.960 0.002 0.000 0.256 69 G C 0.822 175.724 174.900 0.003 0.000 0.977 69 G CA -0.018 45.117 45.100 0.059 0.000 0.652 69 G HN 0.685 nan 8.290 nan 0.000 0.531 70 G N -0.477 108.315 108.800 -0.012 0.000 2.667 70 G HA2 0.731 4.693 3.960 0.002 0.000 0.250 70 G HA3 0.731 4.693 3.960 0.002 0.000 0.250 70 G C 0.175 174.990 174.900 -0.142 0.000 1.212 70 G CA 0.759 45.773 45.100 -0.143 0.000 0.874 70 G HN 1.761 nan 8.290 nan 0.000 0.561 71 A N -0.712 121.910 122.820 -0.329 0.000 2.609 71 A HA 0.828 5.149 4.320 0.002 0.000 0.291 71 A C -1.590 175.703 177.584 -0.484 0.000 1.096 71 A CA -0.696 51.208 52.037 -0.221 0.000 0.684 71 A CB 1.219 20.160 19.000 -0.100 0.000 1.282 71 A HN 0.671 nan 8.150 nan 0.000 0.412 72 F N 0.332 120.256 119.950 -0.043 0.000 2.626 72 F HA 0.480 5.007 4.527 0.001 0.000 0.311 72 F C 0.215 175.949 175.800 -0.110 0.000 1.088 72 F CA -0.853 57.112 58.000 -0.059 0.000 0.949 72 F CB 1.812 40.787 39.000 -0.041 0.000 1.322 72 F HN 0.569 nan 8.300 nan 0.000 0.461 73 N N 1.225 119.977 118.700 0.087 0.000 2.422 73 N HA 0.157 4.898 4.740 0.002 0.000 0.264 73 N C 0.898 176.340 175.510 -0.114 0.000 1.063 73 N CA -0.038 52.983 53.050 -0.050 0.000 0.959 73 N CB 1.848 40.299 38.487 -0.060 0.000 1.087 73 N HN 0.661 nan 8.380 nan 0.000 0.483 74 V N 1.886 121.641 119.914 -0.264 0.000 2.913 74 V HA -0.140 3.982 4.120 0.002 0.000 0.260 74 V C 1.911 177.833 176.094 -0.287 0.000 1.098 74 V CA 1.001 63.068 62.300 -0.389 0.000 1.121 74 V CB -1.040 30.345 31.823 -0.731 0.000 0.714 74 V HN 0.689 nan 8.190 nan 0.000 0.487 75 C N 1.635 120.691 119.300 -0.406 0.000 2.505 75 C HA 0.027 4.488 4.460 0.002 0.000 0.279 75 C C 2.978 177.861 174.990 -0.180 0.000 1.316 75 C CA 1.297 60.017 59.018 -0.497 0.000 1.720 75 C CB -0.872 26.479 27.740 -0.649 0.000 2.050 75 C HN 0.766 nan 8.230 nan 0.000 0.493 76 T N -2.824 111.656 114.554 -0.123 0.000 3.014 76 T HA 0.353 4.704 4.350 0.002 0.000 0.250 76 T C 1.621 176.317 174.700 -0.006 0.000 1.060 76 T CA 1.333 63.405 62.100 -0.047 0.000 1.040 76 T CB -0.006 68.840 68.868 -0.037 0.000 0.971 76 T HN 0.899 nan 8.240 nan 0.000 0.497 77 G N 1.780 110.580 108.800 -0.001 0.000 2.184 77 G HA2 -0.239 3.722 3.960 0.002 0.000 0.264 77 G HA3 -0.239 3.722 3.960 0.002 0.000 0.264 77 G C 0.158 175.146 174.900 0.147 0.000 0.975 77 G CA 0.385 45.510 45.100 0.041 0.000 0.642 77 G HN 0.485 nan 8.290 nan 0.000 0.536 78 M N 0.679 120.348 119.600 0.115 0.000 2.243 78 M HA 0.300 4.782 4.480 0.002 0.000 0.341 78 M C -2.127 174.270 176.300 0.161 0.000 1.130 78 M CA -2.529 52.848 55.300 0.129 0.000 1.162 78 M CB -0.174 32.454 32.600 0.046 0.000 1.497 78 M HN -0.130 nan 8.290 nan 0.000 0.456 79 P HA 0.094 nan 4.420 nan 0.000 0.268 79 P C -0.425 176.783 177.300 -0.154 0.000 1.204 79 P CA 0.262 63.261 63.100 -0.168 0.000 0.768 79 P CB 0.612 32.217 31.700 -0.158 0.000 0.842 80 A N 1.932 124.614 122.820 -0.229 0.000 2.211 80 A HA 0.308 4.629 4.320 0.002 0.000 0.208 80 A C 0.538 178.032 177.584 -0.151 0.000 1.250 80 A CA 0.721 52.673 52.037 -0.140 0.000 0.935 80 A CB 0.284 19.225 19.000 -0.098 0.000 0.982 80 A HN 0.454 nan 8.150 nan 0.000 0.490 81 S N 0.069 115.637 115.700 -0.220 0.000 2.540 81 S HA 0.511 4.983 4.470 0.002 0.000 0.275 81 S C -0.126 174.341 174.600 -0.221 0.000 1.123 81 S CA -0.333 57.760 58.200 -0.179 0.000 0.907 81 S CB 1.800 64.915 63.200 -0.142 0.000 1.081 81 S HN 0.639 nan 8.310 nan 0.000 0.476 82 S N 2.524 118.126 115.700 -0.164 0.000 2.584 82 S HA 0.283 4.754 4.470 0.002 0.000 0.270 82 S C -1.829 172.647 174.600 -0.207 0.000 1.346 82 S CA -0.687 57.409 58.200 -0.173 0.000 1.018 82 S CB 0.037 63.166 63.200 -0.117 0.000 0.899 82 S HN 0.607 nan 8.310 nan 0.000 0.542 83 P HA 0.191 nan 4.420 nan 0.000 0.249 83 P C -0.265 176.840 177.300 -0.325 0.000 1.229 83 P CA -0.257 62.638 63.100 -0.343 0.000 0.788 83 P CB -0.555 30.840 31.700 -0.508 0.000 1.072 84 C N 1.262 120.357 119.300 -0.342 0.000 2.634 84 C HA 0.204 4.665 4.460 0.002 0.000 0.418 84 C C 2.074 176.984 174.990 -0.132 0.000 1.373 84 C CA 0.834 59.711 59.018 -0.234 0.000 1.756 84 C CB -0.315 27.050 27.740 -0.625 0.000 2.589 84 C HN 0.418 nan 8.230 nan 0.000 0.602 85 T N -1.432 113.133 114.554 0.019 0.000 3.029 85 T HA 0.116 4.468 4.350 0.002 0.000 0.256 85 T C 0.013 174.770 174.700 0.094 0.000 0.914 85 T CA 0.046 62.167 62.100 0.035 0.000 0.880 85 T CB -0.162 68.732 68.868 0.043 0.000 1.246 85 T HN 0.341 nan 8.240 nan 0.000 0.523 86 V N 4.245 124.259 119.914 0.166 0.000 2.406 86 V HA 0.426 4.547 4.120 0.002 0.000 0.272 86 V C -2.486 173.764 176.094 0.259 0.000 1.043 86 V CA -2.074 60.330 62.300 0.172 0.000 0.915 86 V CB 0.970 32.883 31.823 0.150 0.000 0.988 86 V HN 0.209 nan 8.190 nan 0.000 0.466 87 P HA 0.149 nan 4.420 nan 0.000 0.268 87 P C -0.261 177.093 177.300 0.091 0.000 1.205 87 P CA -0.052 63.154 63.100 0.176 0.000 0.771 87 P CB 0.526 32.282 31.700 0.094 0.000 0.858 88 L N 1.919 123.141 121.223 -0.002 0.000 2.395 88 L HA 0.381 4.722 4.340 0.002 0.000 0.269 88 L C 1.354 178.214 176.870 -0.016 0.000 1.133 88 L CA -0.226 54.534 54.840 -0.134 0.000 0.812 88 L CB 0.353 42.210 42.059 -0.337 0.000 1.125 88 L HN 0.443 nan 8.230 nan 0.000 0.452 89 G N 1.501 110.322 108.800 0.035 0.000 2.403 89 G HA2 0.436 4.397 3.960 0.002 0.000 0.259 89 G HA3 0.436 4.397 3.960 0.002 0.000 0.259 89 G C -0.468 174.495 174.900 0.104 0.000 1.244 89 G CA -0.345 44.771 45.100 0.026 0.000 0.849 89 G HN 0.490 nan 8.290 nan 0.000 0.532 90 V N 0.199 120.087 119.914 -0.044 0.000 2.483 90 V HA 0.821 4.943 4.120 0.002 0.000 0.295 90 V C -0.993 175.056 176.094 -0.076 0.000 1.035 90 V CA -1.363 60.991 62.300 0.090 0.000 0.896 90 V CB 1.241 33.102 31.823 0.064 0.000 0.986 90 V HN 0.405 nan 8.190 nan 0.000 0.447 91 F N 1.610 121.606 119.950 0.077 0.000 2.467 91 F HA 0.640 5.169 4.527 0.002 0.000 0.336 91 F C 0.304 176.177 175.800 0.123 0.000 1.123 91 F CA -0.872 57.165 58.000 0.062 0.000 0.964 91 F CB 1.706 40.732 39.000 0.044 0.000 1.136 91 F HN 0.712 nan 8.300 nan 0.000 0.447 92 E N 1.842 122.176 120.200 0.225 0.000 2.413 92 E HA 0.407 4.759 4.350 0.002 0.000 0.263 92 E C -1.222 175.633 176.600 0.425 0.000 1.015 92 E CA 0.137 56.708 56.400 0.285 0.000 0.916 92 E CB 0.714 30.559 29.700 0.241 0.000 0.947 92 E HN 0.377 nan 8.360 nan 0.000 0.440 93 V N 4.372 124.522 119.914 0.393 0.000 2.735 93 V HA 0.500 4.621 4.120 0.002 0.000 0.310 93 V C -0.590 175.632 176.094 0.213 0.000 1.061 93 V CA -0.696 61.812 62.300 0.347 0.000 0.913 93 V CB 1.660 33.624 31.823 0.236 0.000 1.005 93 V HN 0.826 nan 8.190 nan 0.000 0.428 94 E N 2.559 122.801 120.200 0.069 0.000 2.366 94 E HA 0.740 5.091 4.350 0.002 0.000 0.278 94 E C -2.019 174.502 176.600 -0.131 0.000 0.923 94 E CA -0.904 55.418 56.400 -0.130 0.000 0.761 94 E CB 2.480 31.927 29.700 -0.421 0.000 1.231 94 E HN 0.253 nan 8.360 nan 0.000 0.443 95 V N 2.485 122.316 119.914 -0.138 0.000 2.334 95 V HA 0.325 4.447 4.120 0.002 0.000 0.281 95 V C -0.424 175.620 176.094 -0.083 0.000 1.016 95 V CA -0.716 61.517 62.300 -0.112 0.000 0.832 95 V CB 1.071 32.793 31.823 -0.168 0.000 0.999 95 V HN 0.575 nan 8.190 nan 0.000 0.439 96 K N 4.140 124.540 120.400 -0.000 0.000 2.367 96 K HA 0.406 4.727 4.320 0.002 0.000 0.263 96 K C -0.315 176.293 176.600 0.014 0.000 1.000 96 K CA -0.467 55.784 56.287 -0.059 0.000 0.891 96 K CB 1.124 33.497 32.500 -0.212 0.000 1.117 96 K HN 0.584 nan 8.250 nan 0.000 0.443 97 E N 1.240 121.425 120.200 -0.025 0.000 2.320 97 E HA -0.201 4.151 4.350 0.002 0.000 0.234 97 E C 0.560 177.149 176.600 -0.018 0.000 1.183 97 E CA 1.185 57.575 56.400 -0.017 0.000 0.713 97 E CB -1.701 27.994 29.700 -0.009 0.000 1.226 97 E HN 1.181 nan 8.360 nan 0.000 0.382 98 G N -0.055 108.724 108.800 -0.035 0.000 2.155 98 G HA2 -0.359 3.602 3.960 0.002 0.000 0.257 98 G HA3 -0.359 3.602 3.960 0.002 0.000 0.257 98 G C 0.028 174.872 174.900 -0.094 0.000 0.983 98 G CA 0.822 45.889 45.100 -0.054 0.000 0.676 98 G HN 0.332 nan 8.290 nan 0.000 0.528 99 E N -0.186 119.962 120.200 -0.087 0.000 2.158 99 E HA 0.589 4.941 4.350 0.002 0.000 0.271 99 E C 0.203 176.627 176.600 -0.294 0.000 0.911 99 E CA -0.656 55.629 56.400 -0.192 0.000 0.767 99 E CB 1.682 31.298 29.700 -0.139 0.000 1.120 99 E HN 0.227 nan 8.360 nan 0.000 0.405 100 V N 5.428 125.075 119.914 -0.445 0.000 2.530 100 V HA 0.240 4.361 4.120 0.002 0.000 0.282 100 V C -0.671 175.145 176.094 -0.463 0.000 1.048 100 V CA -0.091 61.937 62.300 -0.455 0.000 0.997 100 V CB 0.015 31.515 31.823 -0.539 0.000 0.987 100 V HN 0.600 nan 8.190 nan 0.000 0.477 101 Y N 2.801 123.021 120.300 -0.133 0.000 2.462 101 Y HA 0.657 5.208 4.550 0.002 0.000 0.346 101 Y C -0.064 175.966 175.900 0.216 0.000 0.976 101 Y CA -0.785 57.335 58.100 0.033 0.000 1.044 101 Y CB 2.207 40.651 38.460 -0.026 0.000 1.230 101 Y HN 0.414 nan 8.280 nan 0.000 0.455 102 V N 3.011 123.176 119.914 0.419 0.000 2.604 102 V HA 0.860 4.981 4.120 0.002 0.000 0.305 102 V C -0.275 176.028 176.094 0.347 0.000 1.043 102 V CA -0.828 61.693 62.300 0.368 0.000 0.888 102 V CB 1.237 33.155 31.823 0.158 0.000 0.995 102 V HN 0.957 nan 8.190 nan 0.000 0.429 103 A N 4.319 127.263 122.820 0.207 0.000 2.483 103 A HA 0.490 4.811 4.320 0.002 0.000 0.238 103 A C 1.393 179.018 177.584 0.070 0.000 1.070 103 A CA 0.493 52.431 52.037 -0.166 0.000 0.770 103 A CB 0.475 19.300 19.000 -0.291 0.000 1.008 103 A HN 1.608 nan 8.150 nan 0.000 0.497 104 G N 0.222 108.993 108.800 -0.047 0.000 2.777 104 G HA2 0.260 4.222 3.960 0.002 0.000 0.211 104 G HA3 0.260 4.222 3.960 0.002 0.000 0.211 104 G C 0.316 175.301 174.900 0.141 0.000 1.149 104 G CA 0.207 45.340 45.100 0.055 0.000 0.785 104 G HN 0.643 nan 8.290 nan 0.000 0.536 105 E N 0.275 120.503 120.200 0.047 0.000 2.266 105 E HA 0.286 4.638 4.350 0.002 0.000 0.268 105 E C -0.476 175.928 176.600 -0.327 0.000 0.879 105 E CA -0.635 55.733 56.400 -0.054 0.000 0.762 105 E CB 2.137 31.766 29.700 -0.119 0.000 1.199 105 E HN 0.424 nan 8.360 nan 0.000 0.422 106 K N 1.120 121.107 120.400 -0.689 0.000 2.126 106 K HA 0.327 4.648 4.320 0.002 0.000 0.257 106 K C 0.079 176.390 176.600 -0.482 0.000 1.007 106 K CA -0.769 54.866 56.287 -1.087 0.000 0.928 106 K CB 0.904 32.671 32.500 -1.221 0.000 1.013 106 K HN -0.018 nan 8.250 nan 0.000 0.473 107 K N 2.091 122.267 120.400 -0.373 0.000 2.436 107 K HA 0.029 4.350 4.320 0.002 0.000 0.275 107 K C 1.027 177.530 176.600 -0.162 0.000 0.999 107 K CA 0.122 56.293 56.287 -0.194 0.000 0.980 107 K CB 0.503 32.932 32.500 -0.118 0.000 0.919 107 K HN 0.648 nan 8.250 nan 0.000 0.484 108 L N 0.705 121.862 121.223 -0.111 0.000 2.046 108 L HA -0.057 4.284 4.340 0.002 0.000 0.203 108 L C 0.477 177.311 176.870 -0.060 0.000 1.111 108 L CA 0.800 55.590 54.840 -0.084 0.000 0.769 108 L CB -0.048 41.972 42.059 -0.065 0.000 0.914 108 L HN 0.766 nan 8.230 nan 0.000 0.448 109 E N 0.000 120.174 120.200 -0.043 0.000 2.725 109 E HA 0.000 4.351 4.350 0.002 0.000 0.291 109 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 109 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440