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 2o2l_1_M DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGXXHIDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.456 nan 4.420 nan 0.000 0.274 2 P C -0.385 176.916 177.300 0.002 0.000 1.231 2 P CA -0.056 63.046 63.100 0.004 0.000 0.790 2 P CB 0.979 32.687 31.700 0.012 0.000 0.951 3 Q N -0.359 119.439 119.800 -0.004 0.000 2.194 3 Q HA 0.209 4.548 4.340 -0.001 0.000 0.214 3 Q C 0.192 176.186 176.000 -0.010 0.000 0.838 3 Q CA -0.139 55.661 55.803 -0.006 0.000 0.972 3 Q CB 0.535 29.269 28.738 -0.006 0.000 1.131 3 Q HN 0.649 nan 8.270 nan 0.000 0.498 4 S N -1.673 114.019 115.700 -0.012 0.000 2.565 4 S HA 0.295 4.765 4.470 -0.001 0.000 0.269 4 S C 0.202 174.787 174.600 -0.025 0.000 1.153 4 S CA -0.841 57.348 58.200 -0.019 0.000 0.835 4 S CB 0.852 64.040 63.200 -0.021 0.000 1.122 4 S HN 0.221 nan 8.310 nan 0.000 0.462 5 I N 1.708 122.256 120.570 -0.036 0.000 2.361 5 I HA -0.117 4.052 4.170 -0.001 0.000 0.251 5 I C 1.955 178.038 176.117 -0.056 0.000 1.133 5 I CA 1.886 63.154 61.300 -0.052 0.000 1.413 5 I CB -0.309 37.651 38.000 -0.066 0.000 1.073 5 I HN 0.892 nan 8.210 nan 0.000 0.424 6 T N 0.431 114.955 114.554 -0.049 0.000 2.737 6 T HA -0.168 4.182 4.350 -0.001 0.000 0.265 6 T C 1.671 176.349 174.700 -0.037 0.000 1.038 6 T CA 1.464 63.534 62.100 -0.050 0.000 1.144 6 T CB -0.240 68.601 68.868 -0.045 0.000 0.866 6 T HN 0.444 nan 8.240 nan 0.000 0.434 7 E N 0.741 120.924 120.200 -0.027 0.000 2.070 7 E HA -0.145 4.205 4.350 -0.001 0.000 0.197 7 E C 2.231 178.828 176.600 -0.004 0.000 1.004 7 E CA 1.057 57.446 56.400 -0.019 0.000 0.805 7 E CB -0.345 29.346 29.700 -0.015 0.000 0.744 7 E HN 0.346 nan 8.360 nan 0.000 0.451 8 L N 0.710 121.936 121.223 0.006 0.000 1.989 8 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 8 L C 2.730 179.654 176.870 0.091 0.000 1.071 8 L CA 1.622 56.494 54.840 0.054 0.000 0.749 8 L CB -0.365 41.711 42.059 0.028 0.000 0.890 8 L HN 0.310 nan 8.230 nan 0.000 0.431 9 C N -0.212 119.086 119.300 -0.003 0.000 2.398 9 C HA -0.186 4.273 4.460 -0.001 0.000 0.276 9 C C 3.266 178.268 174.990 0.020 0.000 1.222 9 C CA 1.519 60.515 59.018 -0.037 0.000 1.746 9 C CB -1.088 26.591 27.740 -0.101 0.000 2.039 9 C HN 0.813 nan 8.230 nan 0.000 0.470 10 S N -0.389 115.304 115.700 -0.012 0.000 2.555 10 S HA -0.012 4.458 4.470 -0.001 0.000 0.230 10 S C 1.472 176.028 174.600 -0.072 0.000 0.978 10 S CA 1.008 59.181 58.200 -0.045 0.000 0.934 10 S CB -0.777 62.393 63.200 -0.050 0.000 0.766 10 S HN 0.795 nan 8.310 nan 0.000 0.533 11 E N -0.219 119.959 120.200 -0.036 0.000 2.427 11 E HA 0.064 4.413 4.350 -0.001 0.000 0.196 11 E C -0.684 175.724 176.600 -0.319 0.000 1.028 11 E CA 0.452 56.751 56.400 -0.168 0.000 0.864 11 E CB 0.108 29.690 29.700 -0.197 0.000 0.813 11 E HN 0.672 nan 8.360 nan 0.000 0.514 12 Y N -0.753 119.464 120.300 -0.138 0.000 2.549 12 Y HA 0.288 4.837 4.550 -0.001 0.000 0.339 12 Y C 0.555 176.353 175.900 -0.169 0.000 1.053 12 Y CA -0.946 57.107 58.100 -0.078 0.000 1.105 12 Y CB 1.143 39.619 38.460 0.027 0.000 1.258 12 Y HN -0.081 nan 8.280 nan 0.000 0.478 13 H N 1.337 120.562 119.070 0.259 0.000 2.525 13 H HA 0.239 4.795 4.556 -0.001 0.000 0.340 13 H C -0.026 175.445 175.328 0.238 0.000 1.168 13 H CA -0.299 55.858 56.048 0.182 0.000 1.247 13 H CB 1.360 31.197 29.762 0.125 0.000 1.568 13 H HN 0.717 nan 8.280 nan 0.000 0.536 14 N N 0.209 119.095 118.700 0.310 0.000 2.753 14 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 14 N C -0.032 175.630 175.510 0.254 0.000 1.097 14 N CA 1.307 54.515 53.050 0.264 0.000 0.786 14 N CB -1.246 37.410 38.487 0.282 0.000 1.137 14 N HN 0.772 nan 8.380 nan 0.000 0.566 15 T N -2.540 112.101 114.554 0.144 0.000 2.945 15 T HA 0.643 4.993 4.350 -0.001 0.000 0.286 15 T C -0.250 174.426 174.700 -0.039 0.000 1.025 15 T CA -0.624 61.467 62.100 -0.015 0.000 1.039 15 T CB 3.234 72.008 68.868 -0.156 0.000 1.068 15 T HN 0.181 nan 8.240 nan 0.000 0.497 16 Q N 1.172 120.915 119.800 -0.095 0.000 2.320 16 Q HA 0.397 4.737 4.340 -0.001 0.000 0.272 16 Q C -1.543 174.340 176.000 -0.196 0.000 1.023 16 Q CA -0.896 54.816 55.803 -0.152 0.000 0.855 16 Q CB 2.033 30.663 28.738 -0.180 0.000 1.367 16 Q HN 0.673 nan 8.270 nan 0.000 0.406 17 I N 3.593 124.034 120.570 -0.215 0.000 2.441 17 I HA 0.166 4.336 4.170 -0.001 0.000 0.287 17 I C -0.659 175.292 176.117 -0.277 0.000 1.049 17 I CA 0.126 61.316 61.300 -0.185 0.000 1.381 17 I CB 0.183 38.102 38.000 -0.135 0.000 1.409 17 I HN 0.619 nan 8.210 nan 0.000 0.523 18 Y N 3.908 124.156 120.300 -0.086 0.000 2.328 18 Y HA 0.212 4.761 4.550 -0.001 0.000 0.337 18 Y C 0.859 176.694 175.900 -0.109 0.000 0.966 18 Y CA -0.521 57.547 58.100 -0.055 0.000 1.136 18 Y CB 1.523 39.995 38.460 0.021 0.000 1.170 18 Y HN 0.429 nan 8.280 nan 0.000 0.470 19 T N 5.386 119.968 114.554 0.048 0.000 2.779 19 T HA 0.133 4.483 4.350 -0.001 0.000 0.296 19 T C 1.082 175.760 174.700 -0.037 0.000 0.938 19 T CA 0.059 62.151 62.100 -0.013 0.000 1.119 19 T CB 0.384 69.242 68.868 -0.016 0.000 0.891 19 T HN 0.491 nan 8.240 nan 0.000 0.526 20 I N 2.780 123.280 120.570 -0.118 0.000 2.899 20 I HA 0.120 4.289 4.170 -0.001 0.000 0.257 20 I C 1.386 177.422 176.117 -0.135 0.000 1.115 20 I CA 0.416 61.574 61.300 -0.237 0.000 1.451 20 I CB -1.357 36.351 38.000 -0.486 0.000 1.251 20 I HN 0.720 nan 8.210 nan 0.000 0.456 21 N N 2.399 121.050 118.700 -0.082 0.000 2.705 21 N HA -0.241 4.498 4.740 -0.001 0.000 0.255 21 N C -0.749 174.760 175.510 -0.001 0.000 1.008 21 N CA 0.846 53.878 53.050 -0.029 0.000 0.742 21 N CB -0.617 37.858 38.487 -0.020 0.000 0.906 21 N HN 0.553 nan 8.380 nan 0.000 0.541 22 D N -1.130 119.285 120.400 0.024 0.000 2.683 22 D HA 0.240 4.879 4.640 -0.001 0.000 0.246 22 D C -1.233 175.197 176.300 0.216 0.000 1.238 22 D CA -0.652 53.411 54.000 0.105 0.000 0.759 22 D CB 0.758 41.636 40.800 0.129 0.000 1.349 22 D HN 0.351 nan 8.370 nan 0.000 0.426 23 K N 1.519 122.044 120.400 0.209 0.000 2.098 23 K HA 0.493 4.812 4.320 -0.001 0.000 0.257 23 K C 0.068 176.835 176.600 0.279 0.000 0.999 23 K CA -0.643 55.766 56.287 0.203 0.000 0.924 23 K CB 0.943 33.487 32.500 0.073 0.000 1.028 23 K HN 0.431 nan 8.250 nan 0.000 0.466 24 I N 3.042 123.714 120.570 0.171 0.000 2.710 24 I HA -0.142 4.027 4.170 -0.001 0.000 0.286 24 I C 1.374 177.511 176.117 0.033 0.000 1.181 24 I CA -0.244 60.981 61.300 -0.124 0.000 1.430 24 I CB 0.525 38.530 38.000 0.009 0.000 1.367 24 I HN 0.687 nan 8.210 nan 0.000 0.577 25 L N 6.105 127.266 121.223 -0.103 0.000 2.071 25 L HA 0.063 4.403 4.340 -0.001 0.000 0.201 25 L C 0.998 177.937 176.870 0.115 0.000 1.076 25 L CA 1.342 56.211 54.840 0.049 0.000 0.755 25 L CB -0.028 42.041 42.059 0.018 0.000 0.915 25 L HN 0.736 nan 8.230 nan 0.000 0.445 26 S N -1.749 113.915 115.700 -0.059 0.000 2.526 26 S HA 0.430 4.899 4.470 -0.001 0.000 0.293 26 S C -1.137 173.287 174.600 -0.293 0.000 1.092 26 S CA -0.571 57.539 58.200 -0.150 0.000 0.980 26 S CB 1.203 64.335 63.200 -0.113 0.000 1.048 26 S HN 0.218 nan 8.310 nan 0.000 0.483 27 Y N 2.216 122.109 120.300 -0.678 0.000 2.328 27 Y HA 0.602 5.151 4.550 -0.000 0.000 0.337 27 Y C -0.659 175.033 175.900 -0.347 0.000 0.966 27 Y CA -0.147 57.624 58.100 -0.549 0.000 1.136 27 Y CB 1.674 39.648 38.460 -0.809 0.000 1.170 27 Y HN 0.828 nan 8.280 nan 0.000 0.470 28 T N 6.453 120.621 114.554 -0.643 0.000 2.856 28 T HA 0.356 4.705 4.350 -0.001 0.000 0.283 28 T C -1.353 172.929 174.700 -0.696 0.000 1.008 28 T CA -0.821 60.981 62.100 -0.496 0.000 0.997 28 T CB 1.518 70.219 68.868 -0.279 0.000 0.992 28 T HN 0.715 nan 8.240 nan 0.000 0.454 29 E N 1.259 121.195 120.200 -0.441 0.000 2.314 29 E HA 0.582 4.931 4.350 -0.001 0.000 0.272 29 E C -1.492 175.025 176.600 -0.138 0.000 0.884 29 E CA -0.636 55.579 56.400 -0.308 0.000 0.753 29 E CB 1.790 31.396 29.700 -0.158 0.000 1.213 29 E HN 0.526 nan 8.360 nan 0.000 0.432 30 S N 3.545 119.185 115.700 -0.100 0.000 2.536 30 S HA 0.441 4.911 4.470 -0.001 0.000 0.287 30 S C -0.066 174.513 174.600 -0.035 0.000 1.101 30 S CA -0.646 57.518 58.200 -0.060 0.000 0.950 30 S CB 1.002 64.165 63.200 -0.062 0.000 1.056 30 S HN 0.656 nan 8.310 nan 0.000 0.481 31 M N 3.218 122.805 119.600 -0.022 0.000 2.416 31 M HA 0.617 5.097 4.480 -0.001 0.000 0.337 31 M C 0.271 176.563 176.300 -0.012 0.000 1.074 31 M CA -0.588 54.705 55.300 -0.013 0.000 0.968 31 M CB 0.438 33.035 32.600 -0.005 0.000 1.472 31 M HN 0.461 nan 8.290 nan 0.000 0.539 32 A N 1.618 124.429 122.820 -0.016 0.000 2.462 32 A HA 0.599 4.918 4.320 -0.001 0.000 0.243 32 A C 0.850 178.427 177.584 -0.012 0.000 1.076 32 A CA 0.095 52.124 52.037 -0.014 0.000 0.773 32 A CB -0.213 18.777 19.000 -0.017 0.000 1.010 32 A HN 0.629 nan 8.150 nan 0.000 0.493 33 G N 1.338 110.132 108.800 -0.009 0.000 2.272 33 G HA2 0.368 4.328 3.960 -0.001 0.000 0.247 33 G HA3 0.368 4.328 3.960 -0.001 0.000 0.247 33 G C 0.506 175.402 174.900 -0.006 0.000 1.272 33 G CA 0.175 45.271 45.100 -0.006 0.000 0.921 33 G HN 0.947 nan 8.290 nan 0.000 0.495 34 K N 0.679 121.076 120.400 -0.005 0.000 3.500 34 K HA -0.148 4.171 4.320 -0.001 0.000 0.313 34 K C 0.589 177.186 176.600 -0.004 0.000 1.338 34 K CA 1.059 57.345 56.287 -0.003 0.000 0.963 34 K CB -0.993 31.506 32.500 -0.003 0.000 1.267 34 K HN 0.617 nan 8.250 nan 0.000 0.448 35 R N 0.829 121.324 120.500 -0.009 0.000 2.711 35 R HA 0.127 4.467 4.340 -0.001 0.000 0.350 35 R C -0.779 175.510 176.300 -0.018 0.000 1.146 35 R CA -0.276 55.816 56.100 -0.013 0.000 1.190 35 R CB 0.497 30.786 30.300 -0.018 0.000 1.312 35 R HN 0.129 nan 8.270 nan 0.000 0.635 36 E N 2.428 122.620 120.200 -0.013 0.000 1.893 36 E HA 0.211 4.561 4.350 -0.001 0.000 0.269 36 E C 0.578 177.167 176.600 -0.018 0.000 1.129 36 E CA 0.115 56.505 56.400 -0.016 0.000 0.904 36 E CB 0.443 30.137 29.700 -0.011 0.000 1.077 36 E HN 0.300 nan 8.360 nan 0.000 0.407 37 M N -1.118 118.463 119.600 -0.032 0.000 2.755 37 M HA 0.700 5.180 4.480 -0.001 0.000 0.273 37 M C -1.330 174.923 176.300 -0.079 0.000 1.278 37 M CA -1.248 54.031 55.300 -0.035 0.000 0.819 37 M CB 1.652 34.237 32.600 -0.025 0.000 1.694 37 M HN -0.037 nan 8.290 nan 0.000 0.460 38 V N 1.774 121.638 119.914 -0.083 0.000 2.656 38 V HA 0.611 4.731 4.120 -0.001 0.000 0.307 38 V C -0.799 175.210 176.094 -0.140 0.000 1.051 38 V CA -0.515 61.676 62.300 -0.182 0.000 0.893 38 V CB 2.134 33.870 31.823 -0.146 0.000 0.999 38 V HN 0.722 nan 8.190 nan 0.000 0.426 39 I N 5.825 126.265 120.570 -0.217 0.000 2.433 39 I HA 0.590 4.760 4.170 -0.001 0.000 0.292 39 I C -0.295 175.717 176.117 -0.176 0.000 1.001 39 I CA -0.564 60.656 61.300 -0.134 0.000 1.119 39 I CB 1.774 39.697 38.000 -0.128 0.000 1.289 39 I HN 0.595 nan 8.210 nan 0.000 0.438 40 I N 1.446 121.975 120.570 -0.069 0.000 2.910 40 I HA 0.759 4.928 4.170 -0.001 0.000 0.310 40 I C -0.628 175.411 176.117 -0.130 0.000 1.043 40 I CA -0.390 60.839 61.300 -0.119 0.000 1.053 40 I CB 2.421 40.369 38.000 -0.087 0.000 1.242 40 I HN 0.340 nan 8.210 nan 0.000 0.452 41 T N 2.563 116.948 114.554 -0.281 0.000 2.909 41 T HA 0.675 5.024 4.350 -0.001 0.000 0.299 41 T C -1.221 173.221 174.700 -0.429 0.000 1.073 41 T CA -0.259 61.708 62.100 -0.222 0.000 0.999 41 T CB 1.425 70.212 68.868 -0.135 0.000 1.098 41 T HN 0.415 nan 8.240 nan 0.000 0.477 42 F N 1.446 121.417 119.950 0.036 0.000 2.593 42 F HA 0.424 4.950 4.527 -0.001 0.000 0.320 42 F C 1.501 177.317 175.800 0.026 0.000 1.060 42 F CA -1.153 56.882 58.000 0.058 0.000 0.940 42 F CB 1.747 40.796 39.000 0.082 0.000 1.268 42 F HN 0.537 nan 8.300 nan 0.000 0.475 43 K N -0.987 119.551 120.400 0.231 0.000 2.439 43 K HA -0.071 4.248 4.320 -0.001 0.000 0.197 43 K C 1.353 178.015 176.600 0.103 0.000 1.041 43 K CA 1.500 57.862 56.287 0.125 0.000 0.970 43 K CB -0.286 32.274 32.500 0.100 0.000 0.773 43 K HN 0.610 nan 8.250 nan 0.000 0.479 44 S N 0.044 115.821 115.700 0.127 0.000 2.500 44 S HA 0.019 4.489 4.470 -0.001 0.000 0.239 44 S C 1.600 176.225 174.600 0.042 0.000 0.989 44 S CA 0.777 59.020 58.200 0.072 0.000 0.951 44 S CB -0.460 62.774 63.200 0.057 0.000 0.759 44 S HN 0.696 nan 8.310 nan 0.000 0.523 45 G N 0.530 109.356 108.800 0.044 0.000 2.232 45 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.226 45 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.226 45 G C 0.258 175.122 174.900 -0.059 0.000 0.996 45 G CA -0.141 44.956 45.100 -0.006 0.000 0.626 45 G HN 1.379 nan 8.290 nan 0.000 0.509 46 A N 0.854 123.640 122.820 -0.056 0.000 2.524 46 A HA 0.585 4.904 4.320 -0.001 0.000 0.250 46 A C 0.582 178.005 177.584 -0.267 0.000 1.078 46 A CA 1.557 53.444 52.037 -0.251 0.000 0.761 46 A CB 0.161 19.039 19.000 -0.202 0.000 1.012 46 A HN 0.859 nan 8.150 nan 0.000 0.500 47 T N 2.767 116.995 114.554 -0.543 0.000 2.829 47 T HA 0.675 5.024 4.350 -0.001 0.000 0.280 47 T C -0.835 173.438 174.700 -0.711 0.000 0.999 47 T CA 0.044 61.899 62.100 -0.409 0.000 0.983 47 T CB 0.534 69.257 68.868 -0.242 0.000 0.968 47 T HN 0.384 nan 8.240 nan 0.000 0.446 48 F N 1.272 121.236 119.950 0.025 0.000 2.620 48 F HA 0.576 5.103 4.527 -0.001 0.000 0.320 48 F C 0.026 175.838 175.800 0.021 0.000 1.069 48 F CA -1.128 56.896 58.000 0.039 0.000 0.953 48 F CB 2.025 41.079 39.000 0.090 0.000 1.322 48 F HN 0.491 nan 8.300 nan 0.000 0.479 49 Q N 0.408 120.369 119.800 0.268 0.000 2.394 49 Q HA 0.791 5.130 4.340 -0.001 0.000 0.273 49 Q C -1.990 174.108 176.000 0.164 0.000 1.089 49 Q CA -1.051 54.842 55.803 0.149 0.000 0.812 49 Q CB 2.428 31.227 28.738 0.102 0.000 1.353 49 Q HN 0.445 nan 8.270 nan 0.000 0.438 50 V N 2.146 122.124 119.914 0.107 0.000 2.432 50 V HA 0.203 4.323 4.120 -0.001 0.000 0.275 50 V C 0.146 176.292 176.094 0.087 0.000 1.043 50 V CA -0.500 61.865 62.300 0.109 0.000 0.925 50 V CB 1.033 32.901 31.823 0.074 0.000 0.985 50 V HN 0.805 nan 8.190 nan 0.000 0.466 51 E N 2.269 122.543 120.200 0.124 0.000 2.390 51 E HA 0.252 4.601 4.350 -0.001 0.000 0.261 51 E C -0.549 176.092 176.600 0.068 0.000 1.076 51 E CA -0.525 55.949 56.400 0.123 0.000 0.905 51 E CB 1.377 31.210 29.700 0.222 0.000 0.984 51 E HN 0.496 nan 8.360 nan 0.000 0.427 52 V N 4.358 124.308 119.914 0.060 0.000 2.599 52 V HA 0.007 4.126 4.120 -0.001 0.000 0.300 52 V C -1.994 174.142 176.094 0.070 0.000 1.034 52 V CA -1.023 61.299 62.300 0.037 0.000 1.115 52 V CB -0.021 31.819 31.823 0.029 0.000 0.934 52 V HN 0.597 nan 8.190 nan 0.000 0.485 53 P HA 0.525 nan 4.420 nan 0.000 0.271 53 P C 0.271 177.624 177.300 0.089 0.000 1.216 53 P CA 0.599 63.712 63.100 0.022 0.000 0.776 53 P CB 0.865 32.523 31.700 -0.071 0.000 0.881 58 I N -1.088 119.555 120.570 0.122 0.000 3.060 58 I HA 0.154 4.323 4.170 -0.001 0.000 0.285 58 I C 0.425 176.591 176.117 0.081 0.000 1.190 58 I CA -0.139 61.212 61.300 0.084 0.000 1.363 58 I CB 0.872 38.916 38.000 0.073 0.000 1.396 58 I HN 0.432 nan 8.210 nan 0.000 0.607 59 D N 1.779 122.212 120.400 0.056 0.000 2.219 59 D HA -0.140 4.499 4.640 -0.001 0.000 0.205 59 D C 2.321 178.643 176.300 0.037 0.000 0.970 59 D CA 1.698 55.722 54.000 0.040 0.000 0.851 59 D CB -0.073 40.745 40.800 0.030 0.000 0.943 59 D HN 0.801 nan 8.370 nan 0.000 0.488 60 S N 0.088 115.816 115.700 0.046 0.000 2.419 60 S HA -0.178 4.292 4.470 -0.001 0.000 0.233 60 S C 1.812 176.442 174.600 0.050 0.000 1.016 60 S CA 0.742 58.970 58.200 0.047 0.000 0.974 60 S CB -0.317 62.916 63.200 0.055 0.000 0.786 60 S HN 0.261 nan 8.310 nan 0.000 0.492 61 Q N 0.576 120.415 119.800 0.065 0.000 2.378 61 Q HA 0.120 4.460 4.340 -0.001 0.000 0.205 61 Q C 1.955 177.949 176.000 -0.011 0.000 0.954 61 Q CA 0.683 56.524 55.803 0.063 0.000 0.901 61 Q CB -0.050 28.772 28.738 0.141 0.000 0.981 61 Q HN 0.573 nan 8.270 nan 0.000 0.483 62 K N 0.558 120.948 120.400 -0.017 0.000 2.062 62 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 62 K C 1.808 178.387 176.600 -0.036 0.000 1.051 62 K CA 0.987 57.242 56.287 -0.053 0.000 0.941 62 K CB 0.182 32.666 32.500 -0.027 0.000 0.719 62 K HN -0.043 nan 8.250 nan 0.000 0.440 63 K N 0.009 120.403 120.400 -0.010 0.000 2.148 63 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 63 K C 1.968 178.568 176.600 0.001 0.000 1.050 63 K CA 1.168 57.454 56.287 -0.002 0.000 0.942 63 K CB 0.004 32.509 32.500 0.008 0.000 0.724 63 K HN 0.130 nan 8.250 nan 0.000 0.446 64 A N 0.884 123.708 122.820 0.006 0.000 1.968 64 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 64 A C 2.016 179.605 177.584 0.007 0.000 1.169 64 A CA 1.018 53.065 52.037 0.016 0.000 0.638 64 A CB -0.431 18.591 19.000 0.037 0.000 0.812 64 A HN 0.169 nan 8.150 nan 0.000 0.446 65 I N -0.152 120.403 120.570 -0.025 0.000 2.179 65 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 65 I C 2.405 178.513 176.117 -0.015 0.000 1.088 65 I CA 1.267 62.542 61.300 -0.043 0.000 1.357 65 I CB -0.266 37.647 38.000 -0.146 0.000 1.051 65 I HN 0.277 nan 8.210 nan 0.000 0.409 66 E N 0.485 120.675 120.200 -0.016 0.000 2.077 66 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 66 E C 2.136 178.745 176.600 0.015 0.000 0.989 66 E CA 1.070 57.470 56.400 0.001 0.000 0.800 66 E CB -0.453 29.246 29.700 -0.002 0.000 0.746 66 E HN 0.456 nan 8.360 nan 0.000 0.452 67 R N 0.231 120.739 120.500 0.014 0.000 2.081 67 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 67 R C 2.336 178.653 176.300 0.028 0.000 1.131 67 R CA 1.666 57.778 56.100 0.020 0.000 0.960 67 R CB -0.213 30.097 30.300 0.017 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.436 68 M N 1.307 120.925 119.600 0.031 0.000 2.117 68 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 68 M C 1.706 178.044 176.300 0.063 0.000 1.065 68 M CA 1.815 57.140 55.300 0.042 0.000 1.114 68 M CB -0.042 32.585 32.600 0.044 0.000 1.361 68 M HN 0.034 nan 8.290 nan 0.000 0.408 69 K N -0.096 120.342 120.400 0.064 0.000 2.063 69 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 69 K C 1.644 178.309 176.600 0.107 0.000 1.048 69 K CA 1.684 58.029 56.287 0.097 0.000 0.928 69 K CB -0.485 32.059 32.500 0.074 0.000 0.713 69 K HN 0.397 nan 8.250 nan 0.000 0.442 70 D N 0.099 120.537 120.400 0.063 0.000 2.123 70 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 70 D C 1.890 178.210 176.300 0.035 0.000 0.992 70 D CA 1.369 55.394 54.000 0.041 0.000 0.833 70 D CB -0.472 40.343 40.800 0.025 0.000 0.954 70 D HN 0.136 nan 8.370 nan 0.000 0.455 71 T N 0.895 115.475 114.554 0.043 0.000 2.777 71 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 71 T C 2.180 176.913 174.700 0.055 0.000 1.040 71 T CA 0.482 62.605 62.100 0.039 0.000 1.141 71 T CB -0.173 68.716 68.868 0.036 0.000 0.868 71 T HN 0.109 nan 8.240 nan 0.000 0.444 72 L N 0.460 121.740 121.223 0.094 0.000 2.027 72 L HA -0.044 4.295 4.340 -0.001 0.000 0.206 72 L C 2.839 179.768 176.870 0.098 0.000 1.074 72 L CA 1.328 56.254 54.840 0.143 0.000 0.745 72 L CB -0.515 41.672 42.059 0.212 0.000 0.898 72 L HN 0.179 nan 8.230 nan 0.000 0.433 73 R N 0.596 121.089 120.500 -0.011 0.000 2.082 73 R HA -0.246 4.094 4.340 -0.001 0.000 0.234 73 R C 2.311 178.505 176.300 -0.177 0.000 1.136 73 R CA 2.130 57.982 56.100 -0.414 0.000 0.935 73 R CB -0.437 29.640 30.300 -0.372 0.000 0.842 73 R HN 0.186 nan 8.270 nan 0.000 0.430 74 I N 1.032 121.555 120.570 -0.078 0.000 2.454 74 I HA -0.182 3.987 4.170 -0.001 0.000 0.254 74 I C 1.655 177.758 176.117 -0.024 0.000 1.156 74 I CA 1.722 62.993 61.300 -0.048 0.000 1.433 74 I CB -0.284 37.700 38.000 -0.027 0.000 1.082 74 I HN 0.245 nan 8.210 nan 0.000 0.432 75 T N -0.535 114.024 114.554 0.009 0.000 2.770 75 T HA -0.205 4.144 4.350 -0.001 0.000 0.263 75 T C 1.703 176.420 174.700 0.029 0.000 1.039 75 T CA 1.788 63.907 62.100 0.031 0.000 1.142 75 T CB -0.541 68.370 68.868 0.071 0.000 0.868 75 T HN 0.477 nan 8.240 nan 0.000 0.435 76 Y N 1.866 122.128 120.300 -0.063 0.000 2.081 76 Y HA -0.152 4.397 4.550 -0.000 0.000 0.280 76 Y C 1.979 177.829 175.900 -0.083 0.000 1.163 76 Y CA 1.351 59.406 58.100 -0.074 0.000 1.135 76 Y CB -0.583 37.809 38.460 -0.114 0.000 0.970 76 Y HN 0.125 nan 8.280 nan 0.000 0.498 77 L N -0.462 120.682 121.223 -0.132 0.000 2.141 77 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 77 L C 2.344 179.097 176.870 -0.194 0.000 1.094 77 L CA 1.841 56.570 54.840 -0.185 0.000 0.763 77 L CB -0.827 41.194 42.059 -0.063 0.000 0.908 77 L HN 0.402 nan 8.230 nan 0.000 0.437 78 T N -4.318 110.154 114.554 -0.137 0.000 3.100 78 T HA 0.036 4.385 4.350 -0.001 0.000 0.253 78 T C 0.643 175.274 174.700 -0.115 0.000 1.118 78 T CA -0.040 61.999 62.100 -0.103 0.000 1.058 78 T CB -0.115 68.718 68.868 -0.058 0.000 0.953 78 T HN 0.388 nan 8.240 nan 0.000 0.515 79 E N 0.765 120.862 120.200 -0.172 0.000 2.476 79 E HA -0.141 4.208 4.350 -0.001 0.000 0.251 79 E C -0.759 175.809 176.600 -0.055 0.000 1.130 79 E CA 0.366 56.680 56.400 -0.144 0.000 0.736 79 E CB -2.313 27.303 29.700 -0.140 0.000 1.298 79 E HN 0.502 nan 8.360 nan 0.000 0.400 80 T N 0.942 115.478 114.554 -0.029 0.000 2.884 80 T HA 0.166 4.516 4.350 -0.001 0.000 0.298 80 T C 0.397 175.121 174.700 0.040 0.000 0.998 80 T CA -0.263 61.839 62.100 0.004 0.000 1.124 80 T CB 0.987 69.859 68.868 0.006 0.000 0.931 80 T HN 0.103 nan 8.240 nan 0.000 0.531 81 K N 3.602 124.024 120.400 0.037 0.000 2.349 81 K HA 0.260 4.580 4.320 -0.001 0.000 0.288 81 K C -0.263 176.372 176.600 0.057 0.000 1.058 81 K CA -0.175 56.144 56.287 0.054 0.000 0.953 81 K CB 0.170 32.688 32.500 0.031 0.000 0.997 81 K HN 0.523 nan 8.250 nan 0.000 0.477 82 I N 4.068 124.692 120.570 0.090 0.000 2.395 82 I HA -0.022 4.147 4.170 -0.001 0.000 0.289 82 I C 1.000 177.115 176.117 -0.005 0.000 1.023 82 I CA -0.214 61.122 61.300 0.059 0.000 1.350 82 I CB 1.377 39.446 38.000 0.116 0.000 1.409 82 I HN 0.821 nan 8.210 nan 0.000 0.507 83 D N 6.154 126.543 120.400 -0.019 0.000 2.121 83 D HA 0.019 4.658 4.640 -0.001 0.000 0.209 83 D C 0.137 176.399 176.300 -0.064 0.000 0.981 83 D CA 1.614 55.593 54.000 -0.035 0.000 0.875 83 D CB 0.485 41.268 40.800 -0.028 0.000 1.016 83 D HN 0.400 nan 8.370 nan 0.000 0.452 84 K N -0.264 120.094 120.400 -0.071 0.000 2.426 84 K HA 0.478 4.798 4.320 -0.001 0.000 0.251 84 K C -0.995 175.532 176.600 -0.122 0.000 0.941 84 K CA -0.763 55.469 56.287 -0.091 0.000 0.808 84 K CB 2.687 35.142 32.500 -0.075 0.000 1.265 84 K HN 0.060 nan 8.250 nan 0.000 0.432 85 L N 1.444 122.569 121.223 -0.164 0.000 2.329 85 L HA 0.422 4.761 4.340 -0.001 0.000 0.279 85 L C -0.551 176.201 176.870 -0.198 0.000 1.014 85 L CA -1.036 53.662 54.840 -0.236 0.000 0.814 85 L CB 1.803 43.575 42.059 -0.477 0.000 1.257 85 L HN 0.716 nan 8.230 nan 0.000 0.424 86 C N 5.280 124.442 119.300 -0.230 0.000 2.273 86 C HA 0.718 5.178 4.460 -0.001 0.000 0.328 86 C C 0.025 174.812 174.990 -0.337 0.000 1.275 86 C CA -0.421 58.440 59.018 -0.262 0.000 1.704 86 C CB 0.071 27.634 27.740 -0.294 0.000 2.326 86 C HN 0.587 nan 8.230 nan 0.000 0.517 87 V N 4.533 124.298 119.914 -0.249 0.000 2.876 87 V HA 0.673 4.792 4.120 -0.001 0.000 0.312 87 V C -0.846 175.194 176.094 -0.090 0.000 1.085 87 V CA -0.859 61.355 62.300 -0.142 0.000 0.945 87 V CB 1.607 33.501 31.823 0.118 0.000 1.017 87 V HN 0.911 nan 8.190 nan 0.000 0.428 88 W N 3.953 125.298 121.300 0.075 0.000 2.345 88 W HA 0.323 4.982 4.660 -0.001 0.000 0.308 88 W C 0.613 177.206 176.519 0.123 0.000 1.273 88 W CA -0.074 57.317 57.345 0.076 0.000 1.243 88 W CB 1.269 30.758 29.460 0.048 0.000 1.260 88 W HN 1.028 nan 8.180 nan 0.000 0.509 89 N N 1.309 120.202 118.700 0.321 0.000 2.270 89 N HA -0.156 4.583 4.740 -0.001 0.000 0.198 89 N C 0.682 176.307 175.510 0.191 0.000 1.117 89 N CA 0.137 53.337 53.050 0.250 0.000 0.845 89 N CB -0.505 38.104 38.487 0.204 0.000 0.980 89 N HN 0.324 nan 8.380 nan 0.000 0.486 90 N N 0.168 118.983 118.700 0.191 0.000 2.422 90 N HA -0.047 4.693 4.740 -0.001 0.000 0.181 90 N C -0.276 175.285 175.510 0.085 0.000 1.080 90 N CA 0.337 53.456 53.050 0.115 0.000 0.893 90 N CB 0.237 38.775 38.487 0.085 0.000 0.973 90 N HN 0.020 nan 8.380 nan 0.000 0.456 91 K N 0.718 121.188 120.400 0.117 0.000 2.123 91 K HA 0.407 4.727 4.320 -0.001 0.000 0.248 91 K C -0.520 176.138 176.600 0.097 0.000 0.969 91 K CA -0.351 55.989 56.287 0.088 0.000 0.882 91 K CB 1.411 33.967 32.500 0.094 0.000 1.080 91 K HN -0.078 nan 8.250 nan 0.000 0.441 92 T N 3.049 117.640 114.554 0.062 0.000 2.847 92 T HA 0.346 4.695 4.350 -0.001 0.000 0.291 92 T C -2.171 172.545 174.700 0.027 0.000 0.998 92 T CA -1.285 60.841 62.100 0.043 0.000 0.967 92 T CB 1.545 70.427 68.868 0.024 0.000 0.954 92 T HN 0.397 nan 8.240 nan 0.000 0.441 93 P HA 0.225 nan 4.420 nan 0.000 0.275 93 P C -0.308 177.058 177.300 0.109 0.000 1.266 93 P CA -0.658 62.448 63.100 0.011 0.000 0.793 93 P CB 0.622 32.291 31.700 -0.052 0.000 1.074 94 N N -0.643 118.152 118.700 0.159 0.000 2.407 94 N HA 0.119 4.858 4.740 -0.001 0.000 0.250 94 N C 0.181 175.941 175.510 0.417 0.000 1.236 94 N CA 0.073 53.326 53.050 0.338 0.000 0.879 94 N CB 0.197 38.974 38.487 0.484 0.000 1.088 94 N HN 0.327 nan 8.380 nan 0.000 0.450 95 S N 2.309 118.245 115.700 0.393 0.000 2.480 95 S HA 0.346 4.815 4.470 -0.001 0.000 0.286 95 S C -0.095 174.734 174.600 0.383 0.000 1.180 95 S CA -0.861 57.578 58.200 0.398 0.000 1.075 95 S CB 0.305 63.759 63.200 0.424 0.000 0.996 95 S HN 0.328 nan 8.310 nan 0.000 0.487 96 I N 4.671 125.385 120.570 0.239 0.000 2.471 96 I HA 0.229 4.398 4.170 -0.001 0.000 0.286 96 I C 1.114 177.220 176.117 -0.019 0.000 1.079 96 I CA -0.249 61.067 61.300 0.027 0.000 1.398 96 I CB 1.170 39.166 38.000 -0.006 0.000 1.403 96 I HN 0.872 nan 8.210 nan 0.000 0.530 97 A N 5.419 128.000 122.820 -0.399 0.000 1.984 97 A HA 0.693 5.012 4.320 -0.001 0.000 0.203 97 A C 0.816 178.180 177.584 -0.366 0.000 1.292 97 A CA 0.648 52.269 52.037 -0.693 0.000 0.782 97 A CB 0.274 18.307 19.000 -1.611 0.000 0.924 97 A HN 0.724 nan 8.150 nan 0.000 0.475 98 A N -0.999 121.633 122.820 -0.314 0.000 2.556 98 A HA 0.738 5.058 4.320 -0.001 0.000 0.294 98 A C -1.222 176.270 177.584 -0.154 0.000 1.091 98 A CA -0.332 51.590 52.037 -0.192 0.000 0.704 98 A CB 0.950 19.838 19.000 -0.186 0.000 1.300 98 A HN 0.683 nan 8.150 nan 0.000 0.406 99 I N 0.833 121.346 120.570 -0.096 0.000 2.686 99 I HA 0.673 4.843 4.170 -0.001 0.000 0.295 99 I C -0.357 175.729 176.117 -0.051 0.000 1.114 99 I CA -0.266 60.990 61.300 -0.072 0.000 1.038 99 I CB 2.256 40.238 38.000 -0.030 0.000 1.238 99 I HN 0.889 nan 8.210 nan 0.000 0.420 100 S N 6.957 122.628 115.700 -0.047 0.000 2.568 100 S HA 0.845 5.315 4.470 -0.001 0.000 0.293 100 S C -0.902 173.687 174.600 -0.018 0.000 1.089 100 S CA -0.838 57.343 58.200 -0.033 0.000 0.945 100 S CB 2.053 65.229 63.200 -0.041 0.000 1.077 100 S HN 0.620 nan 8.310 nan 0.000 0.485 101 M N 1.600 121.195 119.600 -0.009 0.000 2.433 101 M HA 0.551 5.031 4.480 -0.001 0.000 0.290 101 M C -1.072 175.226 176.300 -0.003 0.000 1.173 101 M CA -0.319 54.981 55.300 0.001 0.000 0.905 101 M CB 2.618 35.225 32.600 0.011 0.000 1.692 101 M HN 0.898 nan 8.290 nan 0.000 0.462 102 E N 2.250 122.449 120.200 -0.002 0.000 2.256 102 E HA 0.659 5.009 4.350 -0.001 0.000 0.268 102 E C -1.568 175.031 176.600 -0.001 0.000 0.877 102 E CA -0.622 55.776 56.400 -0.004 0.000 0.757 102 E CB 2.206 31.901 29.700 -0.007 0.000 1.183 102 E HN 0.547 nan 8.360 nan 0.000 0.418 103 K N 0.000 120.399 120.400 -0.002 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 103 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543