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 3k1s_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTAEQIPFQL ILNSGNARSF AXEALQFAKQ GKXAEADEAX VKAKEAINEA DATA SEQUENCE HHFQTELIQS EARGEKTEIS VLLIHAQDHL XNAITVKELA AEFIDLYKKL DATA SEQUENCE EAKG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.718 174.700 0.030 0.000 1.109 3 T CA 0.000 62.114 62.100 0.023 0.000 1.349 3 T CB 0.000 68.876 68.868 0.013 0.000 0.612 4 T N 2.068 116.645 114.554 0.038 0.000 2.778 4 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 4 T C 2.154 176.901 174.700 0.080 0.000 1.050 4 T CA 2.108 64.241 62.100 0.056 0.000 1.137 4 T CB -0.472 68.434 68.868 0.064 0.000 0.860 4 T HN 0.526 nan 8.240 nan 0.000 0.468 5 A N 0.758 123.623 122.820 0.075 0.000 2.019 5 A HA -0.057 4.262 4.320 -0.000 0.000 0.219 5 A C 2.032 179.662 177.584 0.077 0.000 1.164 5 A CA 1.639 53.729 52.037 0.088 0.000 0.644 5 A CB -0.504 18.538 19.000 0.069 0.000 0.805 5 A HN 0.708 nan 8.150 nan 0.000 0.449 6 E N -0.396 119.836 120.200 0.054 0.000 2.516 6 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 6 E C 1.563 178.187 176.600 0.041 0.000 1.069 6 E CA 0.316 56.741 56.400 0.043 0.000 0.876 6 E CB -0.052 29.664 29.700 0.028 0.000 0.843 6 E HN 0.729 nan 8.360 nan 0.000 0.530 7 Q N -0.002 119.826 119.800 0.048 0.000 2.451 7 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 7 Q C 1.711 177.732 176.000 0.035 0.000 0.947 7 Q CA 0.059 55.889 55.803 0.044 0.000 0.937 7 Q CB 0.306 29.072 28.738 0.045 0.000 1.025 7 Q HN 0.264 nan 8.270 nan 0.000 0.511 8 I N 1.220 121.819 120.570 0.050 0.000 2.127 8 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 8 I C -0.669 175.419 176.117 -0.049 0.000 1.075 8 I CA 1.300 62.616 61.300 0.026 0.000 1.334 8 I CB -2.256 35.813 38.000 0.115 0.000 1.040 8 I HN 0.075 nan 8.210 nan 0.000 0.405 9 P HA -0.225 nan 4.420 nan 0.000 0.215 9 P C 2.084 179.359 177.300 -0.042 0.000 1.157 9 P CA 1.456 64.557 63.100 0.002 0.000 0.874 9 P CB -0.260 31.472 31.700 0.053 0.000 0.790 10 F N 0.693 120.561 119.950 -0.137 0.000 2.095 10 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 10 F C 2.128 177.773 175.800 -0.257 0.000 1.104 10 F CA 1.701 59.602 58.000 -0.165 0.000 1.232 10 F CB -0.710 38.213 39.000 -0.129 0.000 0.987 10 F HN -0.151 nan 8.300 nan 0.000 0.475 11 Q N 0.433 120.026 119.800 -0.346 0.000 2.167 11 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 11 Q C 2.524 178.136 176.000 -0.646 0.000 0.970 11 Q CA 1.314 56.686 55.803 -0.718 0.000 0.855 11 Q CB -0.643 27.206 28.738 -1.482 0.000 0.911 11 Q HN 0.505 nan 8.270 nan 0.000 0.438 12 L N -0.048 120.909 121.223 -0.443 0.000 2.027 12 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 12 L C 2.357 179.063 176.870 -0.275 0.000 1.074 12 L CA 0.924 55.622 54.840 -0.238 0.000 0.745 12 L CB -0.356 41.630 42.059 -0.121 0.000 0.898 12 L HN 0.165 nan 8.230 nan 0.000 0.433 13 I N -0.572 119.770 120.570 -0.380 0.000 2.179 13 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 13 I C 2.516 178.323 176.117 -0.516 0.000 1.088 13 I CA 1.156 62.125 61.300 -0.551 0.000 1.357 13 I CB -0.236 37.415 38.000 -0.583 0.000 1.051 13 I HN 0.222 nan 8.210 nan 0.000 0.409 14 L N 1.110 121.980 121.223 -0.588 0.000 1.990 14 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 14 L C 2.248 178.949 176.870 -0.281 0.000 1.072 14 L CA 2.041 56.576 54.840 -0.508 0.000 0.755 14 L CB -0.713 40.923 42.059 -0.705 0.000 0.889 14 L HN 0.242 nan 8.230 nan 0.000 0.432 15 N N -0.963 117.606 118.700 -0.218 0.000 2.216 15 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 15 N C 1.856 177.345 175.510 -0.036 0.000 1.017 15 N CA 1.441 54.450 53.050 -0.068 0.000 0.861 15 N CB -0.115 38.384 38.487 0.019 0.000 0.986 15 N HN 0.384 nan 8.380 nan 0.000 0.428 16 S N 0.318 115.970 115.700 -0.080 0.000 2.368 16 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 16 S C 2.075 176.665 174.600 -0.017 0.000 1.029 16 S CA 1.139 59.319 58.200 -0.032 0.000 0.988 16 S CB -0.570 62.612 63.200 -0.030 0.000 0.838 16 S HN 0.498 nan 8.310 nan 0.000 0.462 17 G N 1.814 110.563 108.800 -0.085 0.000 2.442 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 17 G C 1.361 176.217 174.900 -0.073 0.000 1.141 17 G CA 1.094 46.151 45.100 -0.072 0.000 0.763 17 G HN 0.482 nan 8.290 nan 0.000 0.554 18 N N 0.976 119.632 118.700 -0.074 0.000 2.142 18 N HA 0.013 4.753 4.740 -0.000 0.000 0.186 18 N C 2.428 177.976 175.510 0.063 0.000 1.023 18 N CA 1.522 54.529 53.050 -0.072 0.000 0.852 18 N CB -0.381 38.110 38.487 0.007 0.000 0.998 18 N HN 0.241 nan 8.380 nan 0.000 0.424 19 A N 0.697 123.601 122.820 0.140 0.000 1.877 19 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 19 A C 2.259 179.940 177.584 0.161 0.000 1.186 19 A CA 1.366 53.531 52.037 0.212 0.000 0.620 19 A CB -0.695 18.389 19.000 0.139 0.000 0.822 19 A HN 0.340 nan 8.150 nan 0.000 0.443 20 R N -0.385 120.164 120.500 0.081 0.000 2.083 20 R HA -0.154 4.185 4.340 -0.000 0.000 0.237 20 R C 2.565 178.886 176.300 0.035 0.000 1.137 20 R CA 1.871 58.005 56.100 0.057 0.000 0.951 20 R CB -0.367 29.955 30.300 0.038 0.000 0.851 20 R HN 0.544 nan 8.270 nan 0.000 0.434 21 S N -0.299 115.385 115.700 -0.026 0.000 2.353 21 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 21 S C 1.786 176.348 174.600 -0.063 0.000 1.035 21 S CA 1.330 59.467 58.200 -0.105 0.000 1.025 21 S CB -0.361 62.700 63.200 -0.232 0.000 0.902 21 S HN 0.359 nan 8.310 nan 0.000 0.440 22 F N 2.394 122.360 119.950 0.026 0.000 2.120 22 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 22 F C 1.811 177.647 175.800 0.060 0.000 1.095 22 F CA 0.419 58.449 58.000 0.050 0.000 1.249 22 F CB -1.258 37.773 39.000 0.053 0.000 0.995 22 F HN 0.253 nan 8.300 nan 0.000 0.480 26 A N 1.733 124.675 122.820 0.204 0.000 1.908 26 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 26 A C 2.068 179.769 177.584 0.195 0.000 1.181 26 A CA 1.401 53.610 52.037 0.288 0.000 0.627 26 A CB -0.571 18.562 19.000 0.222 0.000 0.818 26 A HN 0.256 nan 8.150 nan 0.000 0.445 27 L N -0.895 120.394 121.223 0.110 0.000 2.046 27 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 27 L C 2.667 179.526 176.870 -0.018 0.000 1.077 27 L CA 1.489 56.380 54.840 0.085 0.000 0.747 27 L CB -0.302 41.782 42.059 0.042 0.000 0.896 27 L HN 0.384 nan 8.230 nan 0.000 0.432 28 Q N -0.581 119.155 119.800 -0.106 0.000 2.079 28 Q HA -0.167 4.172 4.340 -0.000 0.000 0.200 28 Q C 2.095 177.988 176.000 -0.179 0.000 0.974 28 Q CA 1.502 57.183 55.803 -0.204 0.000 0.840 28 Q CB -0.573 27.991 28.738 -0.291 0.000 0.898 28 Q HN 0.438 nan 8.270 nan 0.000 0.430 29 F N 1.245 121.165 119.950 -0.050 0.000 2.095 29 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 29 F C 2.464 178.218 175.800 -0.077 0.000 1.104 29 F CA 1.092 59.065 58.000 -0.045 0.000 1.232 29 F CB -1.073 37.923 39.000 -0.006 0.000 0.987 29 F HN 0.081 nan 8.300 nan 0.000 0.475 30 A N -0.476 122.420 122.820 0.126 0.000 1.940 30 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 30 A C 2.287 179.722 177.584 -0.250 0.000 1.176 30 A CA 1.915 53.967 52.037 0.025 0.000 0.631 30 A CB -0.814 18.268 19.000 0.136 0.000 0.814 30 A HN 0.364 nan 8.150 nan 0.000 0.446 31 K N -0.539 119.572 120.400 -0.483 0.000 2.097 31 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 31 K C 1.870 178.261 176.600 -0.348 0.000 1.049 31 K CA 1.626 57.447 56.287 -0.776 0.000 0.933 31 K CB -0.138 32.024 32.500 -0.564 0.000 0.717 31 K HN 0.640 nan 8.250 nan 0.000 0.442 32 Q N -1.137 118.563 119.800 -0.166 0.000 2.403 32 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 32 Q C 0.634 176.622 176.000 -0.020 0.000 0.932 32 Q CA 0.469 56.234 55.803 -0.063 0.000 0.945 32 Q CB 0.749 29.485 28.738 -0.003 0.000 1.045 32 Q HN 0.589 nan 8.270 nan 0.000 0.511 33 G N 1.393 110.175 108.800 -0.029 0.000 2.143 33 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 33 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 33 G C 0.017 174.933 174.900 0.027 0.000 0.981 33 G CA 0.277 45.381 45.100 0.006 0.000 0.665 33 G HN 0.231 nan 8.290 nan 0.000 0.528 37 E N 1.334 121.365 120.200 -0.282 0.000 2.106 37 E HA 0.121 4.470 4.350 -0.000 0.000 0.192 37 E C 2.086 178.441 176.600 -0.409 0.000 0.984 37 E CA 1.543 57.595 56.400 -0.579 0.000 0.806 37 E CB -0.285 28.667 29.700 -1.247 0.000 0.750 37 E HN 0.697 nan 8.360 nan 0.000 0.458 38 A N 1.363 124.105 122.820 -0.131 0.000 1.877 38 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 38 A C 1.666 179.288 177.584 0.063 0.000 1.186 38 A CA 1.783 53.885 52.037 0.109 0.000 0.620 38 A CB -0.543 18.548 19.000 0.151 0.000 0.822 38 A HN 0.104 nan 8.150 nan 0.000 0.443 39 D N -0.140 120.266 120.400 0.010 0.000 2.123 39 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 39 D C 1.745 178.035 176.300 -0.018 0.000 0.992 39 D CA 1.250 55.253 54.000 0.005 0.000 0.833 39 D CB -0.244 40.551 40.800 -0.009 0.000 0.954 39 D HN 0.383 nan 8.370 nan 0.000 0.455 40 E N 0.490 120.659 120.200 -0.051 0.000 2.285 40 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 40 E C 0.952 177.512 176.600 -0.066 0.000 0.997 40 E CA 0.023 56.380 56.400 -0.070 0.000 0.845 40 E CB -0.125 29.520 29.700 -0.092 0.000 0.782 40 E HN 0.185 nan 8.360 nan 0.000 0.491 44 K N 1.210 121.429 120.400 -0.302 0.000 2.097 44 K HA 0.012 4.331 4.320 -0.000 0.000 0.205 44 K C 2.122 178.412 176.600 -0.516 0.000 1.050 44 K CA 1.582 57.506 56.287 -0.606 0.000 0.938 44 K CB -0.209 31.541 32.500 -1.251 0.000 0.718 44 K HN 0.536 nan 8.250 nan 0.000 0.442 45 A N 1.873 124.538 122.820 -0.258 0.000 1.902 45 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 45 A C 2.045 179.650 177.584 0.035 0.000 1.181 45 A CA 1.660 53.719 52.037 0.036 0.000 0.623 45 A CB -0.376 18.703 19.000 0.131 0.000 0.818 45 A HN 0.215 nan 8.150 nan 0.000 0.443 46 K N -0.213 120.185 120.400 -0.003 0.000 2.057 46 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 46 K C 1.930 178.543 176.600 0.022 0.000 1.049 46 K CA 1.695 57.994 56.287 0.020 0.000 0.931 46 K CB -0.200 32.301 32.500 0.002 0.000 0.714 46 K HN 0.640 nan 8.250 nan 0.000 0.440 47 E N -0.055 120.131 120.200 -0.023 0.000 2.058 47 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 47 E C 1.974 178.599 176.600 0.040 0.000 0.997 47 E CA 1.333 57.726 56.400 -0.011 0.000 0.801 47 E CB -0.164 29.497 29.700 -0.064 0.000 0.746 47 E HN 0.439 nan 8.360 nan 0.000 0.450 48 A N 0.969 123.824 122.820 0.059 0.000 1.902 48 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 48 A C 2.168 179.826 177.584 0.123 0.000 1.181 48 A CA 1.078 53.190 52.037 0.125 0.000 0.623 48 A CB -0.541 18.594 19.000 0.226 0.000 0.818 48 A HN 0.159 nan 8.150 nan 0.000 0.443 49 I N -0.031 120.615 120.570 0.126 0.000 2.361 49 I HA -0.247 3.922 4.170 -0.000 0.000 0.251 49 I C 2.381 178.641 176.117 0.238 0.000 1.133 49 I CA 0.893 62.285 61.300 0.154 0.000 1.413 49 I CB -0.317 37.785 38.000 0.170 0.000 1.073 49 I HN 0.429 nan 8.210 nan 0.000 0.424 50 N N 0.396 119.205 118.700 0.182 0.000 2.084 50 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 50 N C 1.758 177.370 175.510 0.171 0.000 1.030 50 N CA 1.204 54.355 53.050 0.168 0.000 0.849 50 N CB 0.016 38.553 38.487 0.083 0.000 1.012 50 N HN 0.319 nan 8.380 nan 0.000 0.423 51 E N 1.080 121.361 120.200 0.135 0.000 2.070 51 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 51 E C 1.914 178.664 176.600 0.252 0.000 1.004 51 E CA 0.893 57.376 56.400 0.139 0.000 0.805 51 E CB -0.304 29.478 29.700 0.136 0.000 0.744 51 E HN 0.351 nan 8.360 nan 0.000 0.451 52 A N 1.284 124.242 122.820 0.230 0.000 1.933 52 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 52 A C 1.999 179.712 177.584 0.214 0.000 1.175 52 A CA 1.402 53.578 52.037 0.232 0.000 0.628 52 A CB -0.724 18.306 19.000 0.049 0.000 0.814 52 A HN 0.273 nan 8.150 nan 0.000 0.444 53 H N -1.486 117.681 119.070 0.162 0.000 2.387 53 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 53 H C 1.963 177.346 175.328 0.092 0.000 1.090 53 H CA 1.816 57.931 56.048 0.111 0.000 1.332 53 H CB -0.455 29.346 29.762 0.066 0.000 1.386 53 H HN 0.916 nan 8.280 nan 0.000 0.516 54 H N 0.012 119.117 119.070 0.058 0.000 2.321 54 H HA -0.199 4.357 4.556 -0.000 0.000 0.295 54 H C 1.868 177.085 175.328 -0.186 0.000 1.102 54 H CA 2.342 58.302 56.048 -0.147 0.000 1.266 54 H CB -0.323 29.223 29.762 -0.360 0.000 1.363 54 H HN 0.126 nan 8.280 nan 0.000 0.492 55 F N 0.582 120.715 119.950 0.305 0.000 2.186 55 F HA -0.115 4.411 4.527 -0.000 0.000 0.299 55 F C 3.019 178.862 175.800 0.071 0.000 1.090 55 F CA 1.444 59.565 58.000 0.201 0.000 1.307 55 F CB -0.598 38.496 39.000 0.158 0.000 1.019 55 F HN 0.317 nan 8.300 nan 0.000 0.489 56 Q N 0.084 120.016 119.800 0.219 0.000 2.084 56 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 56 Q C 2.009 178.063 176.000 0.089 0.000 0.978 56 Q CA 2.095 57.972 55.803 0.123 0.000 0.844 56 Q CB -0.208 28.573 28.738 0.072 0.000 0.898 56 Q HN 0.346 nan 8.270 nan 0.000 0.426 57 T N 0.817 115.413 114.554 0.069 0.000 2.674 57 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 57 T C 1.576 176.259 174.700 -0.029 0.000 1.039 57 T CA 1.637 63.744 62.100 0.012 0.000 1.150 57 T CB -0.305 68.547 68.868 -0.027 0.000 0.864 57 T HN 0.369 nan 8.240 nan 0.000 0.427 58 E N 1.007 121.157 120.200 -0.083 0.000 2.118 58 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 58 E C 1.986 178.590 176.600 0.007 0.000 0.992 58 E CA 0.882 57.239 56.400 -0.071 0.000 0.804 58 E CB -0.658 28.976 29.700 -0.110 0.000 0.741 58 E HN 0.336 nan 8.360 nan 0.000 0.458 59 L N 0.142 121.394 121.223 0.048 0.000 1.989 59 L HA -0.151 4.188 4.340 -0.000 0.000 0.211 59 L C 2.139 179.032 176.870 0.039 0.000 1.071 59 L CA 1.641 56.517 54.840 0.059 0.000 0.749 59 L CB -0.526 41.581 42.059 0.081 0.000 0.890 59 L HN 0.240 nan 8.230 nan 0.000 0.431 60 I N -0.797 119.794 120.570 0.035 0.000 2.202 60 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 60 I C 2.522 178.649 176.117 0.016 0.000 1.091 60 I CA 1.278 62.594 61.300 0.027 0.000 1.368 60 I CB -1.487 36.532 38.000 0.031 0.000 1.058 60 I HN 0.415 nan 8.210 nan 0.000 0.410 61 Q N 1.131 120.934 119.800 0.006 0.000 2.119 61 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 61 Q C 2.372 178.373 176.000 0.002 0.000 0.972 61 Q CA 1.734 57.535 55.803 -0.003 0.000 0.847 61 Q CB -0.185 28.542 28.738 -0.018 0.000 0.903 61 Q HN 0.350 nan 8.270 nan 0.000 0.433 62 S N 0.437 116.141 115.700 0.007 0.000 2.369 62 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 62 S C 1.698 176.307 174.600 0.014 0.000 1.043 62 S CA 1.593 59.801 58.200 0.013 0.000 1.074 62 S CB -0.349 62.865 63.200 0.024 0.000 0.962 62 S HN 0.496 nan 8.310 nan 0.000 0.433 63 E N 0.681 120.892 120.200 0.017 0.000 2.038 63 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 63 E C 2.435 179.042 176.600 0.012 0.000 1.000 63 E CA 1.071 57.480 56.400 0.016 0.000 0.803 63 E CB -0.317 29.395 29.700 0.018 0.000 0.750 63 E HN 0.486 nan 8.360 nan 0.000 0.448 64 A N 1.370 124.196 122.820 0.010 0.000 1.927 64 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 64 A C 2.099 179.686 177.584 0.005 0.000 1.185 64 A CA 1.940 53.981 52.037 0.007 0.000 0.639 64 A CB -0.611 18.392 19.000 0.005 0.000 0.820 64 A HN 0.109 nan 8.150 nan 0.000 0.451 65 R N -1.520 118.983 120.500 0.005 0.000 2.193 65 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 65 R C 1.327 177.630 176.300 0.006 0.000 1.110 65 R CA 1.091 57.193 56.100 0.004 0.000 0.988 65 R CB -0.228 30.073 30.300 0.003 0.000 0.871 65 R HN 0.860 nan 8.270 nan 0.000 0.458 66 G N -0.302 108.502 108.800 0.008 0.000 2.163 66 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.213 66 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.213 66 G C -0.452 174.454 174.900 0.010 0.000 0.991 66 G CA -0.096 45.009 45.100 0.008 0.000 0.653 66 G HN 0.414 nan 8.290 nan 0.000 0.518 67 E N 1.018 121.225 120.200 0.012 0.000 2.354 67 E HA 0.397 4.747 4.350 -0.000 0.000 0.269 67 E C 0.624 177.233 176.600 0.016 0.000 1.036 67 E CA -0.231 56.178 56.400 0.014 0.000 0.876 67 E CB 0.577 30.286 29.700 0.016 0.000 1.009 67 E HN 0.547 nan 8.360 nan 0.000 0.416 68 K N 1.027 121.437 120.400 0.016 0.000 2.258 68 K HA 0.245 4.565 4.320 -0.000 0.000 0.284 68 K C -0.485 176.127 176.600 0.020 0.000 1.051 68 K CA -0.524 55.773 56.287 0.017 0.000 0.923 68 K CB 1.480 33.989 32.500 0.014 0.000 1.046 68 K HN 0.261 nan 8.250 nan 0.000 0.474 69 T N 2.162 116.729 114.554 0.022 0.000 2.786 69 T HA 0.098 4.448 4.350 -0.000 0.000 0.283 69 T C -0.674 174.040 174.700 0.024 0.000 0.992 69 T CA -0.886 61.230 62.100 0.026 0.000 0.954 69 T CB 0.723 69.610 68.868 0.031 0.000 0.934 69 T HN 0.725 nan 8.240 nan 0.000 0.440 70 E N 6.297 126.511 120.200 0.025 0.000 2.029 70 E HA 0.170 4.519 4.350 -0.000 0.000 0.276 70 E C 0.100 176.716 176.600 0.026 0.000 1.163 70 E CA -0.693 55.720 56.400 0.023 0.000 0.909 70 E CB 0.171 29.883 29.700 0.020 0.000 1.046 70 E HN 0.454 nan 8.360 nan 0.000 0.406 71 I N 3.526 124.111 120.570 0.025 0.000 2.533 71 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 71 I C 0.704 176.838 176.117 0.028 0.000 1.109 71 I CA 0.212 61.529 61.300 0.028 0.000 1.412 71 I CB 0.001 38.017 38.000 0.026 0.000 1.396 71 I HN 0.591 nan 8.210 nan 0.000 0.543 72 S N 4.956 120.677 115.700 0.034 0.000 2.634 72 S HA 0.527 4.997 4.470 -0.000 0.000 0.296 72 S C 0.861 175.486 174.600 0.042 0.000 1.104 72 S CA -0.863 57.357 58.200 0.033 0.000 0.920 72 S CB 2.029 65.249 63.200 0.034 0.000 1.111 72 S HN 0.258 nan 8.310 nan 0.000 0.493 73 V N 1.067 121.002 119.914 0.036 0.000 2.282 73 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 73 V C 2.392 178.533 176.094 0.078 0.000 1.057 73 V CA 2.169 64.494 62.300 0.041 0.000 1.032 73 V CB -1.024 30.805 31.823 0.011 0.000 0.645 73 V HN 0.818 nan 8.190 nan 0.000 0.447 74 L N -0.410 120.859 121.223 0.075 0.000 2.043 74 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 74 L C 2.216 179.168 176.870 0.138 0.000 1.075 74 L CA 2.073 56.986 54.840 0.121 0.000 0.752 74 L CB -0.687 41.425 42.059 0.088 0.000 0.891 74 L HN 0.347 nan 8.230 nan 0.000 0.432 75 L N -0.707 120.570 121.223 0.091 0.000 2.017 75 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 75 L C 2.348 179.265 176.870 0.079 0.000 1.073 75 L CA 1.829 56.714 54.840 0.074 0.000 0.745 75 L CB -0.536 41.557 42.059 0.057 0.000 0.894 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 I N -0.823 119.797 120.570 0.084 0.000 2.208 76 I HA -0.356 3.813 4.170 -0.000 0.000 0.245 76 I C 2.556 178.739 176.117 0.110 0.000 1.097 76 I CA 1.669 63.017 61.300 0.079 0.000 1.363 76 I CB -0.556 37.485 38.000 0.068 0.000 1.051 76 I HN 0.451 nan 8.210 nan 0.000 0.413 77 H N 1.104 120.199 119.070 0.041 0.000 2.353 77 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 77 H C 2.135 177.541 175.328 0.131 0.000 1.090 77 H CA 1.647 57.733 56.048 0.063 0.000 1.327 77 H CB -0.072 29.736 29.762 0.076 0.000 1.383 77 H HN 0.303 nan 8.280 nan 0.000 0.508 78 A N 0.367 123.222 122.820 0.060 0.000 1.902 78 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 78 A C 2.305 179.885 177.584 -0.006 0.000 1.181 78 A CA 1.769 53.803 52.037 -0.005 0.000 0.623 78 A CB -0.583 18.415 19.000 -0.003 0.000 0.818 78 A HN 0.644 nan 8.150 nan 0.000 0.443 79 Q N -0.560 119.245 119.800 0.008 0.000 2.170 79 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 79 Q C 1.341 177.329 176.000 -0.020 0.000 0.976 79 Q CA 1.353 57.157 55.803 0.001 0.000 0.858 79 Q CB -0.176 28.572 28.738 0.017 0.000 0.907 79 Q HN 0.601 nan 8.270 nan 0.000 0.433 80 D N -0.397 119.978 120.400 -0.043 0.000 2.117 80 D HA -0.145 4.494 4.640 -0.000 0.000 0.198 80 D C 1.773 177.986 176.300 -0.146 0.000 0.982 80 D CA 0.984 54.930 54.000 -0.091 0.000 0.828 80 D CB -0.183 40.556 40.800 -0.103 0.000 0.967 80 D HN 0.332 nan 8.370 nan 0.000 0.464 81 H N 0.120 119.073 119.070 -0.196 0.000 2.290 81 H HA -0.093 4.463 4.556 -0.001 0.000 0.298 81 H C 1.314 176.571 175.328 -0.118 0.000 1.087 81 H CA 0.468 56.405 56.048 -0.185 0.000 1.291 81 H CB -0.519 29.095 29.762 -0.247 0.000 1.369 81 H HN 0.132 nan 8.280 nan 0.000 0.492 85 A N 1.938 124.764 122.820 0.009 0.000 1.902 85 A HA 0.021 4.340 4.320 -0.000 0.000 0.217 85 A C 2.115 179.729 177.584 0.049 0.000 1.181 85 A CA 1.084 53.141 52.037 0.034 0.000 0.623 85 A CB -0.650 18.372 19.000 0.037 0.000 0.818 85 A HN 0.229 nan 8.150 nan 0.000 0.443 86 I N -0.483 120.115 120.570 0.046 0.000 2.208 86 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 86 I C 2.581 178.736 176.117 0.063 0.000 1.097 86 I CA 1.772 63.114 61.300 0.070 0.000 1.363 86 I CB -0.564 37.487 38.000 0.086 0.000 1.051 86 I HN 0.266 nan 8.210 nan 0.000 0.413 87 T N 0.317 114.900 114.554 0.049 0.000 2.737 87 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 87 T C 2.043 176.779 174.700 0.061 0.000 1.038 87 T CA 1.212 63.340 62.100 0.047 0.000 1.144 87 T CB -0.274 68.614 68.868 0.033 0.000 0.866 87 T HN 0.082 nan 8.240 nan 0.000 0.434 88 V N 1.717 121.668 119.914 0.061 0.000 2.287 88 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 88 V C 2.523 178.676 176.094 0.098 0.000 1.053 88 V CA 1.792 64.139 62.300 0.077 0.000 1.027 88 V CB -0.529 31.329 31.823 0.058 0.000 0.646 88 V HN 0.448 nan 8.190 nan 0.000 0.447 89 K N -0.118 120.336 120.400 0.090 0.000 2.097 89 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 89 K C 2.220 178.877 176.600 0.095 0.000 1.049 89 K CA 2.038 58.384 56.287 0.098 0.000 0.933 89 K CB -0.111 32.446 32.500 0.095 0.000 0.717 89 K HN 0.603 nan 8.250 nan 0.000 0.442 90 E N 0.355 120.602 120.200 0.080 0.000 2.106 90 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 90 E C 1.928 178.566 176.600 0.063 0.000 0.984 90 E CA 0.879 57.316 56.400 0.063 0.000 0.806 90 E CB 0.076 29.805 29.700 0.048 0.000 0.750 90 E HN 0.324 nan 8.360 nan 0.000 0.458 91 L N -0.033 121.243 121.223 0.087 0.000 2.270 91 L HA 0.087 4.426 4.340 -0.000 0.000 0.210 91 L C 2.569 179.572 176.870 0.221 0.000 1.104 91 L CA 0.527 55.424 54.840 0.096 0.000 0.804 91 L CB -0.291 41.838 42.059 0.118 0.000 0.937 91 L HN 0.172 nan 8.230 nan 0.000 0.450 92 A N 0.717 123.689 122.820 0.254 0.000 1.908 92 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 92 A C 2.561 180.290 177.584 0.240 0.000 1.181 92 A CA 1.864 54.079 52.037 0.296 0.000 0.627 92 A CB -0.688 18.426 19.000 0.190 0.000 0.818 92 A HN 0.378 nan 8.150 nan 0.000 0.445 93 A N -0.534 122.375 122.820 0.150 0.000 1.978 93 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 93 A C 1.910 179.543 177.584 0.081 0.000 1.170 93 A CA 1.836 53.938 52.037 0.108 0.000 0.636 93 A CB -0.369 18.673 19.000 0.070 0.000 0.810 93 A HN 0.490 nan 8.150 nan 0.000 0.448 94 E N -0.941 119.281 120.200 0.037 0.000 2.158 94 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 94 E C 1.647 178.182 176.600 -0.109 0.000 0.982 94 E CA 0.632 56.990 56.400 -0.070 0.000 0.823 94 E CB -0.458 29.144 29.700 -0.163 0.000 0.766 94 E HN 0.674 nan 8.360 nan 0.000 0.468 95 F N 1.187 121.144 119.950 0.013 0.000 2.102 95 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 95 F C 2.359 178.207 175.800 0.081 0.000 1.105 95 F CA 0.851 58.849 58.000 -0.003 0.000 1.239 95 F CB -0.523 38.527 39.000 0.083 0.000 0.991 95 F HN -0.054 nan 8.300 nan 0.000 0.474 96 I N -0.205 120.572 120.570 0.344 0.000 2.163 96 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 96 I C 2.161 178.396 176.117 0.198 0.000 1.085 96 I CA 1.788 63.268 61.300 0.299 0.000 1.347 96 I CB -0.499 37.628 38.000 0.211 0.000 1.044 96 I HN 0.056 nan 8.210 nan 0.000 0.408 97 D N 0.592 121.056 120.400 0.106 0.000 2.144 97 D HA -0.184 4.455 4.640 -0.000 0.000 0.199 97 D C 1.963 178.278 176.300 0.026 0.000 0.984 97 D CA 1.007 55.038 54.000 0.053 0.000 0.834 97 D CB -0.007 40.801 40.800 0.014 0.000 0.955 97 D HN 0.095 nan 8.370 nan 0.000 0.465 98 L N -0.427 120.779 121.223 -0.029 0.000 2.056 98 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 98 L C 1.745 178.573 176.870 -0.070 0.000 1.078 98 L CA 1.582 56.359 54.840 -0.104 0.000 0.749 98 L CB -0.839 41.082 42.059 -0.229 0.000 0.901 98 L HN 0.125 nan 8.230 nan 0.000 0.433 99 Y N 0.118 120.467 120.300 0.082 0.000 2.224 99 Y HA -0.228 4.321 4.550 -0.000 0.000 0.289 99 Y C 2.499 178.432 175.900 0.054 0.000 1.146 99 Y CA 1.516 59.662 58.100 0.076 0.000 1.182 99 Y CB -0.517 37.998 38.460 0.092 0.000 0.983 99 Y HN 0.186 nan 8.280 nan 0.000 0.524 100 K N 0.207 120.722 120.400 0.193 0.000 2.057 100 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 100 K C 2.167 178.814 176.600 0.078 0.000 1.049 100 K CA 1.606 57.962 56.287 0.116 0.000 0.931 100 K CB -0.190 32.362 32.500 0.088 0.000 0.714 100 K HN 0.179 nan 8.250 nan 0.000 0.440 101 K N 1.258 121.691 120.400 0.055 0.000 2.063 101 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 101 K C 1.984 178.607 176.600 0.038 0.000 1.048 101 K CA 1.202 57.507 56.287 0.030 0.000 0.928 101 K CB -0.028 32.474 32.500 0.003 0.000 0.713 101 K HN 0.079 nan 8.250 nan 0.000 0.442 102 L N 0.539 121.797 121.223 0.058 0.000 2.156 102 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 102 L C 2.277 179.193 176.870 0.076 0.000 1.095 102 L CA 0.943 55.823 54.840 0.067 0.000 0.770 102 L CB -0.225 41.889 42.059 0.092 0.000 0.914 102 L HN 0.248 nan 8.230 nan 0.000 0.439 103 E N 0.232 120.485 120.200 0.089 0.000 2.150 103 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 103 E C 2.262 178.890 176.600 0.047 0.000 0.985 103 E CA 0.967 57.409 56.400 0.069 0.000 0.814 103 E CB -0.004 29.739 29.700 0.072 0.000 0.752 103 E HN 0.478 nan 8.360 nan 0.000 0.466 104 A N 1.352 124.197 122.820 0.043 0.000 2.019 104 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 104 A C 1.050 178.650 177.584 0.025 0.000 1.164 104 A CA 1.042 53.097 52.037 0.030 0.000 0.644 104 A CB 0.025 19.040 19.000 0.026 0.000 0.805 104 A HN -0.014 nan 8.150 nan 0.000 0.449 105 K N -0.902 119.514 120.400 0.028 0.000 2.221 105 K HA 0.557 4.877 4.320 -0.000 0.000 0.258 105 K C -0.147 176.469 176.600 0.027 0.000 0.944 105 K CA 0.074 56.375 56.287 0.023 0.000 0.823 105 K CB 1.903 34.415 32.500 0.020 0.000 1.113 105 K HN 0.292 nan 8.250 nan 0.000 0.431 106 G N 0.000 108.813 108.800 0.022 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.113 45.100 0.022 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925