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 1hsh_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.223 177.300 -0.129 0.000 1.155 1 P CA 0.000 63.040 63.100 -0.099 0.000 0.800 1 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 2 Q N 0.284 119.896 119.800 -0.315 0.000 2.309 2 Q HA 0.653 4.993 4.340 0.000 0.000 0.273 2 Q C -1.837 173.863 176.000 -0.501 0.000 1.040 2 Q CA -0.452 55.213 55.803 -0.230 0.000 0.834 2 Q CB 1.645 30.326 28.738 -0.095 0.000 1.345 2 Q HN 0.322 nan 8.270 nan 0.000 0.414 3 F N 1.184 121.150 119.950 0.027 0.000 2.449 3 F HA 0.371 4.898 4.527 0.000 0.000 0.342 3 F C 0.696 176.506 175.800 0.016 0.000 1.127 3 F CA -0.495 57.521 58.000 0.027 0.000 0.975 3 F CB 2.271 41.280 39.000 0.016 0.000 1.146 3 F HN 0.509 nan 8.300 nan 0.000 0.444 4 S N 2.719 118.511 115.700 0.155 0.000 2.539 4 S HA 0.150 4.620 4.470 0.000 0.000 0.221 4 S C 0.596 175.148 174.600 -0.080 0.000 0.987 4 S CA -0.155 58.095 58.200 0.084 0.000 0.929 4 S CB 0.061 63.389 63.200 0.213 0.000 0.832 4 S HN 0.618 nan 8.310 nan 0.000 0.492 5 L N -1.424 119.806 121.223 0.011 0.000 4.937 5 L HA -0.197 4.143 4.340 0.000 0.000 0.422 5 L C 0.626 177.422 176.870 -0.122 0.000 1.059 5 L CA 0.766 55.559 54.840 -0.078 0.000 1.111 5 L CB -2.705 39.251 42.059 -0.173 0.000 2.033 5 L HN 0.531 nan 8.230 nan 0.000 0.708 6 W N 1.267 122.592 121.300 0.042 0.000 2.467 6 W HA -0.011 4.649 4.660 0.000 0.000 0.275 6 W C 1.673 178.206 176.519 0.025 0.000 1.239 6 W CA 1.191 58.552 57.345 0.027 0.000 1.266 6 W CB 0.207 29.679 29.460 0.021 0.000 1.112 6 W HN 0.334 nan 8.180 nan 0.000 0.576 7 K N -0.033 120.509 120.400 0.237 0.000 2.306 7 K HA 0.554 4.874 4.320 0.000 0.000 0.236 7 K C -0.139 176.515 176.600 0.090 0.000 1.013 7 K CA -1.002 55.368 56.287 0.138 0.000 0.857 7 K CB 0.907 33.480 32.500 0.121 0.000 1.214 7 K HN -0.277 nan 8.250 nan 0.000 0.449 8 R N 1.153 121.685 120.500 0.054 0.000 2.585 8 R HA 0.060 4.400 4.340 0.000 0.000 0.275 8 R C -1.960 174.359 176.300 0.032 0.000 1.018 8 R CA -1.236 54.877 56.100 0.022 0.000 1.072 8 R CB -0.136 30.164 30.300 -0.000 0.000 0.953 8 R HN 0.494 nan 8.270 nan 0.000 0.419 9 P HA 0.064 nan 4.420 nan 0.000 0.260 9 P C -0.757 176.475 177.300 -0.112 0.000 1.651 9 P CA 0.104 63.179 63.100 -0.042 0.000 1.139 9 P CB 0.369 31.970 31.700 -0.166 0.000 1.756 10 V N 4.339 124.232 119.914 -0.036 0.000 2.581 10 V HA 0.588 4.708 4.120 0.000 0.000 0.303 10 V C 0.552 176.629 176.094 -0.030 0.000 1.041 10 V CA -0.688 61.571 62.300 -0.069 0.000 0.907 10 V CB 2.251 34.042 31.823 -0.053 0.000 0.994 10 V HN 0.399 nan 8.190 nan 0.000 0.442 11 V N 0.580 120.443 119.914 -0.087 0.000 3.178 11 V HA 0.696 4.816 4.120 0.000 0.000 0.302 11 V C -0.333 175.676 176.094 -0.141 0.000 1.262 11 V CA -0.624 61.651 62.300 -0.041 0.000 1.030 11 V CB 1.852 33.686 31.823 0.018 0.000 1.074 11 V HN 0.860 nan 8.190 nan 0.000 0.438 12 T N 2.088 116.557 114.554 -0.143 0.000 2.723 12 T HA 0.741 5.091 4.350 0.000 0.000 0.297 12 T C 0.269 174.737 174.700 -0.387 0.000 0.925 12 T CA 0.475 62.395 62.100 -0.299 0.000 1.030 12 T CB 0.034 68.707 68.868 -0.325 0.000 0.905 12 T HN 1.849 nan 8.240 nan 0.000 0.502 13 A N 4.614 127.196 122.820 -0.397 0.000 2.287 13 A HA 0.646 4.966 4.320 0.000 0.000 0.273 13 A C -1.001 176.303 177.584 -0.466 0.000 1.091 13 A CA -0.592 51.292 52.037 -0.254 0.000 0.817 13 A CB 0.297 19.159 19.000 -0.229 0.000 1.069 13 A HN 0.897 nan 8.150 nan 0.000 0.492 14 Y N 0.047 120.375 120.300 0.045 0.000 2.376 14 Y HA 0.454 5.004 4.550 0.000 0.000 0.326 14 Y C -0.192 175.745 175.900 0.061 0.000 0.970 14 Y CA -0.289 57.832 58.100 0.035 0.000 1.248 14 Y CB 1.248 39.725 38.460 0.029 0.000 1.117 14 Y HN 0.389 nan 8.280 nan 0.000 0.476 15 I N 4.594 125.242 120.570 0.130 0.000 2.377 15 I HA 0.214 4.384 4.170 0.000 0.000 0.282 15 I C -0.433 175.731 176.117 0.079 0.000 1.091 15 I CA -0.285 61.085 61.300 0.116 0.000 1.207 15 I CB 0.363 38.420 38.000 0.095 0.000 1.429 15 I HN 0.651 nan 8.210 nan 0.000 0.491 16 E N 4.249 124.500 120.200 0.085 0.000 2.267 16 E HA -0.192 4.158 4.350 0.000 0.000 0.237 16 E C 0.965 177.606 176.600 0.068 0.000 1.170 16 E CA 0.623 57.057 56.400 0.055 0.000 0.704 16 E CB -1.445 28.268 29.700 0.021 0.000 1.234 16 E HN 1.113 nan 8.360 nan 0.000 0.397 17 G N 0.761 109.621 108.800 0.100 0.000 3.639 17 G HA2 -0.471 3.489 3.960 0.000 0.000 0.224 17 G HA3 -0.471 3.489 3.960 0.000 0.000 0.224 17 G C 0.436 175.460 174.900 0.207 0.000 1.339 17 G CA 0.873 46.040 45.100 0.113 0.000 0.933 17 G HN 0.475 nan 8.290 nan 0.000 0.568 18 Q N 2.659 122.538 119.800 0.131 0.000 2.283 18 Q HA 0.331 4.671 4.340 0.000 0.000 0.301 18 Q C -2.207 173.841 176.000 0.080 0.000 1.063 18 Q CA -0.656 55.208 55.803 0.101 0.000 0.952 18 Q CB 0.635 29.392 28.738 0.033 0.000 1.166 18 Q HN 0.352 nan 8.270 nan 0.000 0.381 19 P HA 0.219 nan 4.420 nan 0.000 0.282 19 P C -1.595 175.579 177.300 -0.211 0.000 1.249 19 P CA -0.346 62.599 63.100 -0.258 0.000 0.806 19 P CB 1.325 32.926 31.700 -0.165 0.000 0.984 20 V N 1.524 121.260 119.914 -0.296 0.000 2.882 20 V HA 0.167 4.287 4.120 0.000 0.000 0.295 20 V C -1.179 174.751 176.094 -0.273 0.000 1.273 20 V CA -0.693 61.471 62.300 -0.227 0.000 0.949 20 V CB 1.908 33.616 31.823 -0.193 0.000 1.071 20 V HN 0.436 nan 8.190 nan 0.000 0.432 21 E N 4.392 124.466 120.200 -0.210 0.000 2.351 21 E HA 0.407 4.757 4.350 0.000 0.000 0.266 21 E C -0.366 176.080 176.600 -0.257 0.000 1.031 21 E CA 0.038 56.316 56.400 -0.203 0.000 0.911 21 E CB 1.518 31.137 29.700 -0.135 0.000 0.986 21 E HN 0.809 nan 8.360 nan 0.000 0.446 22 V N 1.407 121.122 119.914 -0.333 0.000 2.656 22 V HA 0.445 4.565 4.120 0.000 0.000 0.307 22 V C -0.605 175.317 176.094 -0.287 0.000 1.051 22 V CA -1.288 60.766 62.300 -0.411 0.000 0.893 22 V CB 1.559 32.841 31.823 -0.900 0.000 0.999 22 V HN 0.457 nan 8.190 nan 0.000 0.426 23 L N 5.086 126.189 121.223 -0.200 0.000 2.331 23 L HA 0.524 4.864 4.340 0.000 0.000 0.278 23 L C -0.281 176.525 176.870 -0.106 0.000 1.106 23 L CA 0.041 54.800 54.840 -0.135 0.000 0.824 23 L CB 0.697 42.702 42.059 -0.090 0.000 1.142 23 L HN 0.728 nan 8.230 nan 0.000 0.443 24 L N 5.114 126.257 121.223 -0.133 0.000 2.261 24 L HA 0.358 4.698 4.340 0.000 0.000 0.289 24 L C -0.577 176.244 176.870 -0.082 0.000 1.059 24 L CA -0.203 54.572 54.840 -0.107 0.000 0.816 24 L CB 0.706 42.609 42.059 -0.260 0.000 1.191 24 L HN 0.560 nan 8.230 nan 0.000 0.431 25 D N 1.604 121.986 120.400 -0.030 0.000 2.440 25 D HA 0.118 4.758 4.640 0.000 0.000 0.252 25 D C 1.115 177.400 176.300 -0.025 0.000 1.180 25 D CA -0.362 53.621 54.000 -0.030 0.000 0.894 25 D CB 1.535 42.325 40.800 -0.016 0.000 1.111 25 D HN 0.574 nan 8.370 nan 0.000 0.544 26 T N -0.297 114.238 114.554 -0.033 0.000 3.035 26 T HA 0.031 4.381 4.350 0.000 0.000 0.268 26 T C 1.672 176.357 174.700 -0.025 0.000 1.109 26 T CA 0.710 62.794 62.100 -0.027 0.000 1.119 26 T CB 0.107 68.958 68.868 -0.028 0.000 0.900 26 T HN 0.297 nan 8.240 nan 0.000 0.503 27 G N 0.600 109.384 108.800 -0.027 0.000 2.985 27 G HA2 0.512 4.473 3.960 0.000 0.000 0.209 27 G HA3 0.512 4.473 3.960 0.000 0.000 0.209 27 G C 0.448 175.333 174.900 -0.026 0.000 1.165 27 G CA 0.045 45.129 45.100 -0.026 0.000 0.776 27 G HN 0.815 nan 8.290 nan 0.000 0.541 28 A N 0.289 123.095 122.820 -0.023 0.000 2.305 28 A HA 0.551 4.872 4.320 0.000 0.000 0.322 28 A C 0.642 178.213 177.584 -0.020 0.000 1.187 28 A CA -0.492 51.532 52.037 -0.022 0.000 0.825 28 A CB 0.963 19.955 19.000 -0.013 0.000 1.164 28 A HN 0.050 nan 8.150 nan 0.000 0.498 29 D N 0.663 121.049 120.400 -0.022 0.000 2.162 29 D HA -0.005 4.636 4.640 0.000 0.000 0.203 29 D C -0.014 176.273 176.300 -0.022 0.000 0.967 29 D CA 1.348 55.336 54.000 -0.020 0.000 0.840 29 D CB 0.318 41.108 40.800 -0.016 0.000 0.972 29 D HN 0.610 nan 8.370 nan 0.000 0.482 30 D N -0.510 119.879 120.400 -0.019 0.000 2.497 30 D HA 0.356 4.996 4.640 0.000 0.000 0.243 30 D C -0.650 175.649 176.300 -0.002 0.000 1.039 30 D CA -0.423 53.567 54.000 -0.016 0.000 1.052 30 D CB 2.128 42.922 40.800 -0.009 0.000 1.344 30 D HN -0.261 nan 8.370 nan 0.000 0.553 31 S N 0.397 116.101 115.700 0.007 0.000 2.473 31 S HA 0.560 5.030 4.470 0.000 0.000 0.307 31 S C -0.285 174.366 174.600 0.086 0.000 1.094 31 S CA -0.732 57.508 58.200 0.067 0.000 1.070 31 S CB 0.973 64.182 63.200 0.015 0.000 1.019 31 S HN 0.224 nan 8.310 nan 0.000 0.480 32 I N 3.442 124.071 120.570 0.098 0.000 2.498 32 I HA 0.531 4.701 4.170 0.000 0.000 0.290 32 I C -0.331 175.826 176.117 0.068 0.000 1.032 32 I CA -1.014 60.326 61.300 0.068 0.000 1.073 32 I CB 1.322 39.337 38.000 0.024 0.000 1.251 32 I HN 0.431 nan 8.210 nan 0.000 0.426 33 V N 1.957 121.907 119.914 0.060 0.000 2.680 33 V HA 0.993 5.113 4.120 0.000 0.000 0.309 33 V C -0.034 176.060 176.094 -0.001 0.000 1.052 33 V CA -0.661 61.651 62.300 0.020 0.000 0.908 33 V CB 1.593 33.430 31.823 0.024 0.000 1.001 33 V HN 0.889 nan 8.190 nan 0.000 0.431 34 A N 2.634 125.440 122.820 -0.022 0.000 2.312 34 A HA 0.825 5.145 4.320 0.000 0.000 0.328 34 A C 1.179 178.743 177.584 -0.033 0.000 1.158 34 A CA -0.086 51.935 52.037 -0.025 0.000 0.821 34 A CB 0.765 19.748 19.000 -0.028 0.000 1.170 34 A HN 2.795 nan 8.150 nan 0.000 0.490 35 G N 0.050 108.832 108.800 -0.030 0.000 2.179 35 G HA2 -0.202 3.758 3.960 0.000 0.000 0.257 35 G HA3 -0.202 3.758 3.960 0.000 0.000 0.257 35 G C -0.094 174.783 174.900 -0.038 0.000 1.010 35 G CA 0.796 45.877 45.100 -0.033 0.000 0.736 35 G HN 0.783 nan 8.290 nan 0.000 0.513 36 I N -0.339 120.205 120.570 -0.043 0.000 2.797 36 I HA 0.603 4.773 4.170 0.000 0.000 0.307 36 I C 0.009 176.084 176.117 -0.069 0.000 1.033 36 I CA -0.970 60.298 61.300 -0.054 0.000 1.071 36 I CB 1.878 39.844 38.000 -0.056 0.000 1.255 36 I HN 0.134 nan 8.210 nan 0.000 0.445 37 E N 5.833 125.984 120.200 -0.082 0.000 2.191 37 E HA 0.354 4.704 4.350 0.000 0.000 0.263 37 E C -0.981 175.522 176.600 -0.161 0.000 0.881 37 E CA -0.293 56.051 56.400 -0.094 0.000 0.757 37 E CB 1.470 31.141 29.700 -0.048 0.000 1.147 37 E HN 0.636 nan 8.360 nan 0.000 0.414 38 L N 3.483 124.533 121.223 -0.289 0.000 2.817 38 L HA 0.379 4.719 4.340 0.000 0.000 0.248 38 L C 0.873 177.568 176.870 -0.292 0.000 1.133 38 L CA 0.545 55.075 54.840 -0.516 0.000 0.935 38 L CB 0.777 42.055 42.059 -1.302 0.000 1.266 38 L HN 0.883 nan 8.230 nan 0.000 0.535 39 G N 0.240 109.025 108.800 -0.024 0.000 2.447 39 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 39 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 39 G C -0.148 174.971 174.900 0.365 0.000 1.261 39 G CA -0.142 45.047 45.100 0.148 0.000 1.000 39 G HN 0.023 nan 8.290 nan 0.000 0.515 40 N N 0.470 119.347 118.700 0.295 0.000 2.280 40 N HA 0.038 4.778 4.740 0.000 0.000 0.192 40 N C 0.288 175.917 175.510 0.200 0.000 1.109 40 N CA 0.122 53.354 53.050 0.303 0.000 0.855 40 N CB 0.035 38.616 38.487 0.157 0.000 0.974 40 N HN 0.359 nan 8.380 nan 0.000 0.482 41 N N 0.688 119.542 118.700 0.258 0.000 2.817 41 N HA 0.133 4.873 4.740 0.000 0.000 0.234 41 N C -1.381 174.116 175.510 -0.022 0.000 1.066 41 N CA -0.403 52.676 53.050 0.048 0.000 0.926 41 N CB 0.158 38.687 38.487 0.070 0.000 1.176 41 N HN 0.150 nan 8.380 nan 0.000 0.506 42 Y N -1.367 118.792 120.300 -0.234 0.000 2.669 42 Y HA 0.762 5.312 4.550 0.000 0.000 0.335 42 Y C -0.629 175.113 175.900 -0.263 0.000 1.116 42 Y CA -1.412 56.374 58.100 -0.523 0.000 1.081 42 Y CB 0.794 38.693 38.460 -0.935 0.000 1.297 42 Y HN -0.039 nan 8.280 nan 0.000 0.484 43 S N 2.366 117.995 115.700 -0.118 0.000 2.472 43 S HA 0.504 4.975 4.470 0.000 0.000 0.303 43 S C -2.984 171.688 174.600 0.121 0.000 1.099 43 S CA -1.521 56.641 58.200 -0.063 0.000 1.077 43 S CB 1.342 64.510 63.200 -0.054 0.000 1.031 43 S HN 0.470 nan 8.310 nan 0.000 0.487 44 P HA 0.277 nan 4.420 nan 0.000 0.276 44 P C -0.783 176.561 177.300 0.075 0.000 1.264 44 P CA -0.318 62.872 63.100 0.151 0.000 0.769 44 P CB 0.358 32.136 31.700 0.131 0.000 0.840 45 K N 3.134 123.572 120.400 0.064 0.000 2.281 45 K HA 0.603 4.924 4.320 0.000 0.000 0.242 45 K C -0.388 176.254 176.600 0.070 0.000 0.971 45 K CA -1.027 55.293 56.287 0.055 0.000 0.834 45 K CB 2.614 35.138 32.500 0.040 0.000 1.181 45 K HN 0.443 nan 8.250 nan 0.000 0.435 46 I N 1.563 122.194 120.570 0.103 0.000 2.466 46 I HA 0.298 4.468 4.170 0.000 0.000 0.289 46 I C -0.926 175.310 176.117 0.199 0.000 1.026 46 I CA -0.976 60.425 61.300 0.168 0.000 1.078 46 I CB 1.566 39.694 38.000 0.213 0.000 1.249 46 I HN 0.328 nan 8.210 nan 0.000 0.429 47 V N 3.795 123.747 119.914 0.065 0.000 2.769 47 V HA 0.931 5.051 4.120 0.000 0.000 0.312 47 V C 0.007 175.731 176.094 -0.616 0.000 1.061 47 V CA -0.436 61.790 62.300 -0.123 0.000 0.931 47 V CB 1.430 33.193 31.823 -0.100 0.000 1.010 47 V HN 0.766 nan 8.190 nan 0.000 0.433 48 G N 1.338 109.597 108.800 -0.901 0.000 2.372 48 G HA2 0.703 4.664 3.960 0.000 0.000 0.323 48 G HA3 0.703 4.664 3.960 0.000 0.000 0.323 48 G C -0.053 174.522 174.900 -0.542 0.000 1.152 48 G CA -0.023 44.261 45.100 -1.361 0.000 0.906 48 G HN 1.329 nan 8.290 nan 0.000 0.460 49 G N 0.551 109.105 108.800 -0.410 0.000 3.008 49 G HA2 0.467 4.428 3.960 0.000 0.000 0.181 49 G HA3 0.467 4.428 3.960 0.000 0.000 0.181 49 G C 1.127 175.948 174.900 -0.131 0.000 1.309 49 G CA -0.148 44.831 45.100 -0.201 0.000 1.009 49 G HN 0.860 nan 8.290 nan 0.000 0.584 50 I N -2.293 118.231 120.570 -0.077 0.000 2.480 50 I HA 0.252 4.423 4.170 0.000 0.000 0.251 50 I C 2.161 178.265 176.117 -0.021 0.000 1.124 50 I CA 1.214 62.491 61.300 -0.039 0.000 1.444 50 I CB -0.145 37.838 38.000 -0.028 0.000 1.098 50 I HN 0.412 nan 8.210 nan 0.000 0.428 51 G N 0.632 109.416 108.800 -0.027 0.000 2.712 51 G HA2 0.483 4.443 3.960 0.000 0.000 0.212 51 G HA3 0.483 4.443 3.960 0.000 0.000 0.212 51 G C 0.664 175.570 174.900 0.010 0.000 1.142 51 G CA 0.558 45.654 45.100 -0.008 0.000 0.789 51 G HN 0.802 nan 8.290 nan 0.000 0.535 52 G N -1.347 107.450 108.800 -0.004 0.000 2.350 52 G HA2 0.318 4.278 3.960 0.000 0.000 0.276 52 G HA3 0.318 4.278 3.960 0.000 0.000 0.276 52 G C -1.665 173.210 174.900 -0.041 0.000 1.313 52 G CA -1.086 44.053 45.100 0.064 0.000 0.903 52 G HN 0.027 nan 8.290 nan 0.000 0.490 53 F N 0.794 120.743 119.950 -0.001 0.000 2.458 53 F HA 0.818 5.345 4.527 -0.000 0.000 0.330 53 F C 0.888 176.687 175.800 -0.001 0.000 1.082 53 F CA -0.554 57.446 58.000 -0.001 0.000 0.995 53 F CB 1.807 40.807 39.000 -0.000 0.000 1.170 53 F HN 0.593 nan 8.300 nan 0.000 0.478 54 I N -0.382 120.203 120.570 0.024 0.000 3.042 54 I HA 0.585 4.755 4.170 0.000 0.000 0.310 54 I C -0.987 175.169 176.117 0.065 0.000 1.117 54 I CA -1.154 60.174 61.300 0.047 0.000 1.003 54 I CB 1.972 39.969 38.000 -0.005 0.000 1.228 54 I HN 0.258 nan 8.210 nan 0.000 0.443 55 N N 2.547 121.277 118.700 0.051 0.000 2.488 55 N HA 0.423 5.163 4.740 0.000 0.000 0.274 55 N C -0.533 174.984 175.510 0.012 0.000 1.111 55 N CA -0.035 53.040 53.050 0.041 0.000 0.974 55 N CB 1.467 39.972 38.487 0.030 0.000 1.089 55 N HN 0.866 nan 8.380 nan 0.000 0.465 56 T N -1.416 113.145 114.554 0.012 0.000 2.916 56 T HA 0.524 4.874 4.350 0.000 0.000 0.292 56 T C -0.367 174.309 174.700 -0.041 0.000 1.064 56 T CA -1.027 61.066 62.100 -0.011 0.000 1.011 56 T CB 1.956 70.827 68.868 0.006 0.000 1.152 56 T HN 0.184 nan 8.240 nan 0.000 0.510 57 K N 1.177 121.520 120.400 -0.095 0.000 2.307 57 K HA 0.400 4.720 4.320 0.000 0.000 0.263 57 K C -0.621 175.896 176.600 -0.139 0.000 0.973 57 K CA -0.599 55.556 56.287 -0.220 0.000 0.846 57 K CB 2.085 34.232 32.500 -0.587 0.000 1.100 57 K HN 0.698 nan 8.250 nan 0.000 0.438 58 E N 3.524 123.638 120.200 -0.143 0.000 2.134 58 E HA 0.182 4.532 4.350 0.000 0.000 0.278 58 E C -1.372 175.054 176.600 -0.290 0.000 0.959 58 E CA -0.663 55.670 56.400 -0.112 0.000 0.783 58 E CB 0.697 30.380 29.700 -0.028 0.000 1.095 58 E HN 0.402 nan 8.360 nan 0.000 0.399 59 Y N 3.196 123.548 120.300 0.087 0.000 2.328 59 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 59 Y C 0.240 176.165 175.900 0.041 0.000 0.966 59 Y CA -0.834 57.312 58.100 0.076 0.000 1.136 59 Y CB 1.383 39.886 38.460 0.071 0.000 1.170 59 Y HN 0.234 nan 8.280 nan 0.000 0.470 60 K N 1.759 122.241 120.400 0.136 0.000 2.098 60 K HA 0.256 4.576 4.320 0.000 0.000 0.261 60 K C -0.137 176.515 176.600 0.085 0.000 0.987 60 K CA -0.737 55.599 56.287 0.082 0.000 0.916 60 K CB 0.645 33.170 32.500 0.041 0.000 1.039 60 K HN 0.724 nan 8.250 nan 0.000 0.455 61 N N -0.219 118.513 118.700 0.052 0.000 2.758 61 N HA -0.160 4.580 4.740 0.000 0.000 0.248 61 N C -1.239 174.299 175.510 0.047 0.000 1.076 61 N CA 0.225 53.300 53.050 0.040 0.000 0.696 61 N CB -0.885 37.625 38.487 0.038 0.000 0.979 61 N HN 0.173 nan 8.380 nan 0.000 0.550 62 V N 0.378 120.322 119.914 0.050 0.000 2.607 62 V HA 0.144 4.264 4.120 0.000 0.000 0.289 62 V C 0.937 177.049 176.094 0.030 0.000 1.053 62 V CA -0.368 61.958 62.300 0.042 0.000 0.996 62 V CB 1.680 33.530 31.823 0.046 0.000 0.995 62 V HN 0.190 nan 8.190 nan 0.000 0.476 63 E N 3.417 123.637 120.200 0.033 0.000 2.223 63 E HA 0.410 4.760 4.350 0.000 0.000 0.282 63 E C -1.211 175.426 176.600 0.062 0.000 1.046 63 E CA -0.324 56.100 56.400 0.039 0.000 0.857 63 E CB 0.702 30.423 29.700 0.036 0.000 1.055 63 E HN 0.493 nan 8.360 nan 0.000 0.409 64 I N 3.877 124.487 120.570 0.068 0.000 2.465 64 I HA 0.172 4.342 4.170 0.000 0.000 0.291 64 I C -0.151 176.047 176.117 0.134 0.000 1.014 64 I CA -0.404 60.971 61.300 0.124 0.000 1.093 64 I CB 1.885 39.950 38.000 0.109 0.000 1.267 64 I HN 0.393 nan 8.210 nan 0.000 0.431 65 E N 6.426 126.744 120.200 0.196 0.000 2.114 65 E HA 0.542 4.892 4.350 0.000 0.000 0.266 65 E C -1.645 175.130 176.600 0.293 0.000 0.896 65 E CA -0.411 56.106 56.400 0.195 0.000 0.750 65 E CB 1.598 31.384 29.700 0.145 0.000 1.121 65 E HN 0.381 nan 8.360 nan 0.000 0.413 66 V N 3.477 123.527 119.914 0.226 0.000 2.709 66 V HA 0.351 4.471 4.120 0.000 0.000 0.308 66 V C 0.668 176.872 176.094 0.183 0.000 1.062 66 V CA -0.983 61.458 62.300 0.235 0.000 0.901 66 V CB 1.537 33.507 31.823 0.245 0.000 1.003 66 V HN 0.828 nan 8.190 nan 0.000 0.425 67 L N 3.518 124.855 121.223 0.190 0.000 3.717 67 L HA -0.274 4.066 4.340 0.000 0.000 0.414 67 L C 1.278 178.219 176.870 0.117 0.000 1.228 67 L CA 0.807 55.743 54.840 0.161 0.000 0.918 67 L CB -1.618 40.547 42.059 0.177 0.000 1.865 67 L HN 1.045 nan 8.230 nan 0.000 0.922 68 N N -2.242 116.521 118.700 0.104 0.000 2.886 68 N HA -0.168 4.573 4.740 0.000 0.000 0.204 68 N C 0.467 176.010 175.510 0.054 0.000 0.998 68 N CA 2.069 55.156 53.050 0.062 0.000 1.114 68 N CB -0.293 38.223 38.487 0.049 0.000 0.964 68 N HN 0.593 nan 8.380 nan 0.000 0.581 69 K N 1.787 122.230 120.400 0.071 0.000 2.202 69 K HA 0.286 4.606 4.320 0.000 0.000 0.264 69 K C 0.130 176.767 176.600 0.062 0.000 1.010 69 K CA 0.199 56.520 56.287 0.057 0.000 0.940 69 K CB 0.670 33.204 32.500 0.057 0.000 0.983 69 K HN 0.132 nan 8.250 nan 0.000 0.475 70 K N 1.007 121.433 120.400 0.043 0.000 2.579 70 K HA 0.413 4.734 4.320 0.000 0.000 0.250 70 K C -1.248 175.370 176.600 0.029 0.000 0.952 70 K CA -0.727 55.586 56.287 0.043 0.000 0.857 70 K CB 1.921 34.439 32.500 0.030 0.000 1.123 70 K HN 0.200 nan 8.250 nan 0.000 0.433 71 V N 2.417 122.347 119.914 0.027 0.000 3.001 71 V HA 0.514 4.635 4.120 0.000 0.000 0.314 71 V C -1.285 174.811 176.094 0.003 0.000 1.099 71 V CA -0.958 61.346 62.300 0.007 0.000 0.989 71 V CB 2.238 34.055 31.823 -0.010 0.000 1.040 71 V HN 0.679 nan 8.190 nan 0.000 0.434 72 R N 2.903 123.402 120.500 -0.002 0.000 2.297 72 R HA 0.831 5.171 4.340 0.000 0.000 0.308 72 R C -0.261 176.027 176.300 -0.021 0.000 1.029 72 R CA 0.566 56.665 56.100 -0.002 0.000 0.929 72 R CB 1.296 31.600 30.300 0.006 0.000 1.046 72 R HN 1.012 nan 8.270 nan 0.000 0.461 73 A N 1.245 124.048 122.820 -0.029 0.000 2.569 73 A HA 0.659 4.979 4.320 0.000 0.000 0.290 73 A C -0.949 176.619 177.584 -0.026 0.000 1.136 73 A CA -0.697 51.307 52.037 -0.055 0.000 0.710 73 A CB 1.575 20.497 19.000 -0.130 0.000 1.303 73 A HN 0.536 nan 8.150 nan 0.000 0.413 74 T N 1.853 116.390 114.554 -0.030 0.000 2.771 74 T HA 0.518 4.868 4.350 0.000 0.000 0.291 74 T C -0.377 174.329 174.700 0.010 0.000 0.954 74 T CA 0.160 62.266 62.100 0.011 0.000 1.045 74 T CB -0.035 68.838 68.868 0.007 0.000 0.917 74 T HN 0.361 nan 8.240 nan 0.000 0.484 75 I N 4.041 124.658 120.570 0.078 0.000 2.509 75 I HA 0.422 4.593 4.170 0.000 0.000 0.293 75 I C -0.021 176.200 176.117 0.173 0.000 1.020 75 I CA -0.740 60.620 61.300 0.101 0.000 1.088 75 I CB 1.999 40.066 38.000 0.111 0.000 1.267 75 I HN 0.544 nan 8.210 nan 0.000 0.430 76 M N 3.916 123.595 119.600 0.132 0.000 2.478 76 M HA 0.359 4.839 4.480 0.000 0.000 0.327 76 M C -0.084 176.300 176.300 0.140 0.000 1.187 76 M CA -0.380 55.002 55.300 0.137 0.000 1.022 76 M CB 1.935 34.575 32.600 0.066 0.000 1.629 76 M HN 0.407 nan 8.290 nan 0.000 0.461 77 T N 1.433 116.076 114.554 0.148 0.000 2.779 77 T HA 0.747 5.097 4.350 0.000 0.000 0.280 77 T C -0.292 174.424 174.700 0.026 0.000 0.987 77 T CA -0.477 61.678 62.100 0.093 0.000 0.966 77 T CB 1.291 70.246 68.868 0.144 0.000 0.933 77 T HN 0.874 nan 8.240 nan 0.000 0.442 78 G N 1.578 110.384 108.800 0.009 0.000 2.645 78 G HA2 0.443 4.403 3.960 0.000 0.000 0.292 78 G HA3 0.443 4.403 3.960 0.000 0.000 0.292 78 G C -1.518 173.374 174.900 -0.013 0.000 1.415 78 G CA -0.765 44.330 45.100 -0.008 0.000 0.785 78 G HN 0.582 nan 8.290 nan 0.000 0.483 79 D N 0.043 120.434 120.400 -0.016 0.000 2.508 79 D HA 0.433 5.073 4.640 0.000 0.000 0.224 79 D C 0.107 176.395 176.300 -0.019 0.000 1.171 79 D CA 0.186 54.177 54.000 -0.016 0.000 1.006 79 D CB 0.315 41.108 40.800 -0.012 0.000 1.073 79 D HN 0.353 nan 8.370 nan 0.000 0.513 80 T N 2.399 116.940 114.554 -0.021 0.000 2.861 80 T HA 0.375 4.725 4.350 0.000 0.000 0.287 80 T C -1.423 173.260 174.700 -0.027 0.000 1.003 80 T CA -1.813 60.272 62.100 -0.025 0.000 0.977 80 T CB 1.580 70.433 68.868 -0.025 0.000 0.996 80 T HN 0.112 nan 8.240 nan 0.000 0.448 81 P HA 0.092 nan 4.420 nan 0.000 0.216 81 P C 0.400 177.679 177.300 -0.035 0.000 1.150 81 P CA 0.823 63.906 63.100 -0.029 0.000 0.837 81 P CB 0.450 32.134 31.700 -0.027 0.000 0.786 82 I N -1.263 119.283 120.570 -0.039 0.000 2.894 82 I HA 0.300 4.470 4.170 0.000 0.000 0.302 82 I C -1.234 174.850 176.117 -0.055 0.000 1.188 82 I CA -1.175 60.095 61.300 -0.050 0.000 1.014 82 I CB 2.393 40.364 38.000 -0.049 0.000 1.242 82 I HN -0.309 nan 8.210 nan 0.000 0.430 83 N N 6.669 125.322 118.700 -0.079 0.000 2.472 83 N HA 0.494 5.234 4.740 0.000 0.000 0.277 83 N C -1.157 174.295 175.510 -0.097 0.000 1.081 83 N CA 0.003 52.998 53.050 -0.091 0.000 0.973 83 N CB 1.658 40.054 38.487 -0.151 0.000 1.105 83 N HN 0.385 nan 8.380 nan 0.000 0.470 84 I N 2.376 122.935 120.570 -0.019 0.000 2.436 84 I HA 0.301 4.472 4.170 0.000 0.000 0.289 84 I C -0.765 175.495 176.117 0.238 0.000 1.010 84 I CA -0.642 60.680 61.300 0.036 0.000 1.098 84 I CB 1.346 39.363 38.000 0.028 0.000 1.266 84 I HN 0.195 nan 8.210 nan 0.000 0.434 85 F N 4.381 124.293 119.950 -0.063 0.000 2.361 85 F HA 0.570 5.097 4.527 0.000 0.000 0.364 85 F C 0.841 176.605 175.800 -0.059 0.000 1.120 85 F CA -1.119 56.846 58.000 -0.057 0.000 1.102 85 F CB 1.161 40.121 39.000 -0.067 0.000 1.183 85 F HN 0.448 nan 8.300 nan 0.000 0.476 86 G N 3.459 112.299 108.800 0.067 0.000 2.583 86 G HA2 0.292 4.252 3.960 0.000 0.000 0.280 86 G HA3 0.292 4.252 3.960 0.000 0.000 0.280 86 G C 0.897 175.777 174.900 -0.034 0.000 1.376 86 G CA -0.637 44.467 45.100 0.007 0.000 1.043 86 G HN 0.560 nan 8.290 nan 0.000 0.538 87 R N 0.258 120.738 120.500 -0.033 0.000 2.241 87 R HA -0.096 4.244 4.340 0.000 0.000 0.224 87 R C 2.311 178.580 176.300 -0.052 0.000 1.101 87 R CA 1.323 57.401 56.100 -0.037 0.000 0.995 87 R CB -0.035 30.249 30.300 -0.027 0.000 0.870 87 R HN 0.645 nan 8.270 nan 0.000 0.463 88 N N 0.772 119.431 118.700 -0.068 0.000 2.216 88 N HA -0.150 4.590 4.740 0.000 0.000 0.183 88 N C 1.609 177.051 175.510 -0.113 0.000 1.017 88 N CA 1.318 54.321 53.050 -0.078 0.000 0.861 88 N CB -0.124 38.319 38.487 -0.073 0.000 0.986 88 N HN 0.256 nan 8.380 nan 0.000 0.428 89 I N 0.832 121.294 120.570 -0.180 0.000 2.429 89 I HA -0.060 4.110 4.170 0.000 0.000 0.247 89 I C 2.404 178.435 176.117 -0.142 0.000 1.099 89 I CA 0.217 61.371 61.300 -0.244 0.000 1.422 89 I CB -0.165 37.498 38.000 -0.561 0.000 1.112 89 I HN -0.047 nan 8.210 nan 0.000 0.430 90 L N 0.746 121.909 121.223 -0.100 0.000 2.010 90 L HA -0.300 4.041 4.340 0.000 0.000 0.219 90 L C 2.829 179.680 176.870 -0.032 0.000 1.077 90 L CA 2.400 57.214 54.840 -0.044 0.000 0.773 90 L CB -1.365 40.675 42.059 -0.031 0.000 0.892 90 L HN 0.455 nan 8.230 nan 0.000 0.436 91 T N -2.818 111.714 114.554 -0.037 0.000 2.881 91 T HA -0.098 4.252 4.350 0.000 0.000 0.270 91 T C 1.815 176.500 174.700 -0.024 0.000 1.068 91 T CA 0.909 62.995 62.100 -0.025 0.000 1.131 91 T CB -0.356 68.497 68.868 -0.025 0.000 0.871 91 T HN 0.364 nan 8.240 nan 0.000 0.479 92 A N 1.263 124.059 122.820 -0.040 0.000 2.066 92 A HA 0.341 4.661 4.320 0.000 0.000 0.218 92 A C 2.273 179.846 177.584 -0.017 0.000 1.157 92 A CA 0.630 52.647 52.037 -0.034 0.000 0.670 92 A CB -0.656 18.310 19.000 -0.056 0.000 0.804 92 A HN 0.563 nan 8.150 nan 0.000 0.453 93 L N -1.238 119.977 121.223 -0.013 0.000 2.492 93 L HA 0.154 4.495 4.340 0.000 0.000 0.223 93 L C 1.665 178.550 176.870 0.024 0.000 1.132 93 L CA 0.533 55.382 54.840 0.015 0.000 0.850 93 L CB -0.405 41.671 42.059 0.029 0.000 0.966 93 L HN 0.530 nan 8.230 nan 0.000 0.454 94 G N 0.610 109.418 108.800 0.013 0.000 2.221 94 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 94 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 94 G C 0.273 175.191 174.900 0.030 0.000 1.041 94 G CA 0.094 45.205 45.100 0.019 0.000 0.807 94 G HN 0.225 nan 8.290 nan 0.000 0.502 95 M N 0.221 119.840 119.600 0.031 0.000 2.163 95 M HA 0.533 5.013 4.480 0.000 0.000 0.305 95 M C 0.887 177.205 176.300 0.029 0.000 1.166 95 M CA 0.589 55.914 55.300 0.043 0.000 1.132 95 M CB 1.252 33.876 32.600 0.041 0.000 1.413 95 M HN 0.756 nan 8.290 nan 0.000 0.478 96 S N 0.381 116.103 115.700 0.037 0.000 2.550 96 S HA 0.588 5.058 4.470 0.000 0.000 0.270 96 S C -1.061 173.556 174.600 0.029 0.000 1.145 96 S CA -1.166 57.049 58.200 0.025 0.000 0.852 96 S CB 1.105 64.319 63.200 0.023 0.000 1.119 96 S HN 0.663 nan 8.310 nan 0.000 0.465 97 L N 2.377 123.609 121.223 0.016 0.000 2.331 97 L HA 0.453 4.793 4.340 0.000 0.000 0.278 97 L C -0.289 176.589 176.870 0.013 0.000 1.106 97 L CA -0.346 54.502 54.840 0.013 0.000 0.824 97 L CB 0.607 42.665 42.059 -0.001 0.000 1.142 97 L HN 0.701 nan 8.230 nan 0.000 0.443 98 N N 5.579 124.288 118.700 0.015 0.000 2.314 98 N HA 0.600 5.340 4.740 0.000 0.000 0.294 98 N C -0.503 175.011 175.510 0.007 0.000 1.029 98 N CA -0.500 52.558 53.050 0.014 0.000 0.845 98 N CB 2.590 41.091 38.487 0.022 0.000 1.321 98 N HN 0.494 nan 8.380 nan 0.000 0.481 99 L N 0.000 121.226 121.223 0.005 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.841 54.840 0.001 0.000 0.813 99 L CB 0.000 42.060 42.059 0.002 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502