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 2xrs_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.349 nan 4.420 nan 0.000 0.269 2 P C -0.007 177.300 177.300 0.010 0.000 1.215 2 P CA -0.025 63.084 63.100 0.015 0.000 0.780 2 P CB 0.501 32.217 31.700 0.027 0.000 0.898 3 Q N -0.542 119.261 119.800 0.005 0.000 2.317 3 Q HA 0.114 4.454 4.340 -0.000 0.000 0.220 3 Q C 0.374 176.373 176.000 -0.002 0.000 0.873 3 Q CA 0.451 56.255 55.803 0.001 0.000 0.936 3 Q CB 0.642 29.380 28.738 -0.001 0.000 1.105 3 Q HN 0.739 nan 8.270 nan 0.000 0.520 4 T N -3.633 110.919 114.554 -0.003 0.000 2.864 4 T HA 0.376 4.726 4.350 -0.000 0.000 0.299 4 T C 0.625 175.318 174.700 -0.012 0.000 1.166 4 T CA -0.793 61.301 62.100 -0.010 0.000 1.007 4 T CB 1.194 70.055 68.868 -0.013 0.000 1.219 4 T HN 0.040 nan 8.240 nan 0.000 0.506 5 I N 0.750 121.307 120.570 -0.023 0.000 2.286 5 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 5 I C 2.172 178.268 176.117 -0.035 0.000 1.115 5 I CA 1.718 62.997 61.300 -0.035 0.000 1.392 5 I CB -0.187 37.782 38.000 -0.051 0.000 1.065 5 I HN 0.876 nan 8.210 nan 0.000 0.418 6 T N 0.477 115.013 114.554 -0.030 0.000 2.777 6 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 6 T C 1.633 176.325 174.700 -0.013 0.000 1.040 6 T CA 1.529 63.612 62.100 -0.029 0.000 1.141 6 T CB -0.228 68.622 68.868 -0.030 0.000 0.868 6 T HN 0.479 nan 8.240 nan 0.000 0.444 7 E N 0.860 121.056 120.200 -0.007 0.000 2.058 7 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 7 E C 2.231 178.844 176.600 0.021 0.000 0.997 7 E CA 0.870 57.272 56.400 0.002 0.000 0.801 7 E CB -0.324 29.377 29.700 0.001 0.000 0.746 7 E HN 0.343 nan 8.360 nan 0.000 0.450 8 L N 0.660 121.902 121.223 0.033 0.000 2.017 8 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 8 L C 2.611 179.567 176.870 0.142 0.000 1.073 8 L CA 1.277 56.169 54.840 0.086 0.000 0.745 8 L CB -0.273 41.821 42.059 0.059 0.000 0.894 8 L HN 0.284 nan 8.230 nan 0.000 0.432 9 c N -0.606 118.024 118.600 0.050 0.000 2.413 9 c HA -0.166 4.404 4.570 -0.000 0.000 0.276 9 c C 3.015 177.160 174.090 0.092 0.000 1.248 9 c CA 1.500 57.847 56.329 0.030 0.000 1.742 9 c CB -0.833 41.644 42.510 -0.055 0.000 2.017 9 c HN 0.654 nan 8.230 nan 0.000 0.481 10 S N 0.214 115.944 115.700 0.049 0.000 2.500 10 S HA -0.130 4.340 4.470 -0.000 0.000 0.239 10 S C 1.430 176.039 174.600 0.015 0.000 0.989 10 S CA 0.962 59.180 58.200 0.029 0.000 0.951 10 S CB -0.438 62.765 63.200 0.004 0.000 0.759 10 S HN 0.726 nan 8.310 nan 0.000 0.523 11 E N -0.416 119.788 120.200 0.006 0.000 2.427 11 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 11 E C -0.602 175.780 176.600 -0.363 0.000 1.028 11 E CA 0.522 56.806 56.400 -0.192 0.000 0.864 11 E CB 0.134 29.653 29.700 -0.302 0.000 0.813 11 E HN 0.544 nan 8.360 nan 0.000 0.514 12 Y N 0.137 120.457 120.300 0.033 0.000 2.468 12 Y HA 0.352 4.903 4.550 0.002 0.000 0.342 12 Y C 0.543 176.499 175.900 0.095 0.000 1.021 12 Y CA -1.078 57.076 58.100 0.090 0.000 1.079 12 Y CB 1.099 39.630 38.460 0.118 0.000 1.226 12 Y HN -0.294 nan 8.280 nan 0.000 0.460 13 R N 0.839 121.505 120.500 0.277 0.000 2.531 13 R HA 0.195 4.535 4.340 -0.000 0.000 0.273 13 R C -0.216 176.259 176.300 0.292 0.000 1.070 13 R CA -0.354 55.872 56.100 0.211 0.000 1.112 13 R CB 0.126 30.519 30.300 0.156 0.000 1.049 13 R HN 0.888 nan 8.270 nan 0.000 0.508 14 N N -1.160 117.668 118.700 0.214 0.000 2.747 14 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 14 N C -0.935 174.733 175.510 0.264 0.000 1.107 14 N CA 1.226 54.420 53.050 0.240 0.000 0.707 14 N CB -1.067 37.583 38.487 0.272 0.000 1.054 14 N HN 0.781 nan 8.380 nan 0.000 0.555 15 T N -2.445 112.195 114.554 0.143 0.000 2.930 15 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 15 T C -0.525 174.182 174.700 0.013 0.000 1.052 15 T CA -0.855 61.251 62.100 0.009 0.000 1.017 15 T CB 2.841 71.629 68.868 -0.133 0.000 1.137 15 T HN 0.307 nan 8.240 nan 0.000 0.511 16 Q N 0.650 120.443 119.800 -0.011 0.000 2.522 16 Q HA 0.536 4.876 4.340 -0.000 0.000 0.285 16 Q C -1.714 174.251 176.000 -0.057 0.000 0.982 16 Q CA -1.210 54.569 55.803 -0.041 0.000 0.805 16 Q CB 1.541 30.244 28.738 -0.058 0.000 1.457 16 Q HN 0.580 nan 8.270 nan 0.000 0.394 17 I N 2.271 122.777 120.570 -0.106 0.000 2.342 17 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 17 I C -0.859 175.156 176.117 -0.170 0.000 1.010 17 I CA -0.513 60.729 61.300 -0.096 0.000 1.308 17 I CB 0.342 38.288 38.000 -0.090 0.000 1.400 17 I HN 0.643 nan 8.210 nan 0.000 0.488 18 Y N 3.820 124.059 120.300 -0.102 0.000 2.328 18 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 18 Y C 0.790 176.613 175.900 -0.129 0.000 1.008 18 Y CA -0.318 57.735 58.100 -0.079 0.000 1.129 18 Y CB 1.514 39.939 38.460 -0.058 0.000 1.185 18 Y HN 0.411 nan 8.280 nan 0.000 0.476 19 T N 5.580 120.139 114.554 0.009 0.000 2.727 19 T HA 0.229 4.579 4.350 -0.000 0.000 0.298 19 T C 1.081 175.750 174.700 -0.051 0.000 0.942 19 T CA -0.279 61.798 62.100 -0.037 0.000 0.997 19 T CB 0.445 69.288 68.868 -0.042 0.000 0.917 19 T HN 0.471 nan 8.240 nan 0.000 0.487 20 I N 2.518 123.007 120.570 -0.135 0.000 2.499 20 I HA 0.093 4.263 4.170 -0.000 0.000 0.243 20 I C 1.454 177.471 176.117 -0.167 0.000 1.085 20 I CA 0.503 61.643 61.300 -0.266 0.000 1.422 20 I CB -1.202 36.469 38.000 -0.548 0.000 1.165 20 I HN 0.672 nan 8.210 nan 0.000 0.440 21 N N 2.379 121.012 118.700 -0.112 0.000 2.714 21 N HA -0.232 4.508 4.740 -0.000 0.000 0.252 21 N C -0.743 174.750 175.510 -0.028 0.000 1.014 21 N CA 0.851 53.869 53.050 -0.053 0.000 0.735 21 N CB -0.805 37.661 38.487 -0.034 0.000 0.924 21 N HN 0.544 nan 8.380 nan 0.000 0.540 22 D N -1.094 119.294 120.400 -0.020 0.000 2.648 22 D HA 0.294 4.933 4.640 -0.000 0.000 0.244 22 D C -0.906 175.501 176.300 0.177 0.000 1.244 22 D CA -0.589 53.453 54.000 0.070 0.000 0.772 22 D CB 0.862 41.718 40.800 0.092 0.000 1.379 22 D HN 0.362 nan 8.370 nan 0.000 0.428 23 K N 1.079 121.594 120.400 0.192 0.000 2.138 23 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 23 K C 0.187 177.003 176.600 0.360 0.000 1.015 23 K CA -0.576 55.841 56.287 0.218 0.000 0.917 23 K CB 0.731 33.284 32.500 0.090 0.000 1.021 23 K HN 0.365 nan 8.250 nan 0.000 0.485 24 I N 2.620 123.345 120.570 0.259 0.000 2.618 24 I HA -0.120 4.050 4.170 -0.000 0.000 0.284 24 I C 1.256 177.439 176.117 0.109 0.000 1.146 24 I CA -0.267 61.047 61.300 0.022 0.000 1.425 24 I CB 0.575 38.640 38.000 0.108 0.000 1.383 24 I HN 0.663 nan 8.210 nan 0.000 0.562 25 L N 6.219 127.429 121.223 -0.021 0.000 2.068 25 L HA 0.047 4.387 4.340 -0.000 0.000 0.204 25 L C 0.987 177.938 176.870 0.135 0.000 1.076 25 L CA 1.385 56.273 54.840 0.080 0.000 0.753 25 L CB -0.045 42.038 42.059 0.040 0.000 0.910 25 L HN 0.755 nan 8.230 nan 0.000 0.439 26 S N -2.031 113.654 115.700 -0.025 0.000 2.549 26 S HA 0.461 4.931 4.470 -0.000 0.000 0.280 26 S C -1.200 173.250 174.600 -0.251 0.000 1.109 26 S CA -0.608 57.522 58.200 -0.116 0.000 0.905 26 S CB 1.337 64.475 63.200 -0.104 0.000 1.081 26 S HN 0.196 nan 8.310 nan 0.000 0.477 27 Y N 1.479 121.414 120.300 -0.609 0.000 2.350 27 Y HA 0.645 5.198 4.550 0.006 0.000 0.338 27 Y C -0.907 174.791 175.900 -0.337 0.000 0.961 27 Y CA -0.165 57.619 58.100 -0.528 0.000 1.100 27 Y CB 2.058 40.013 38.460 -0.841 0.000 1.179 27 Y HN 0.853 nan 8.280 nan 0.000 0.454 28 T N 6.460 120.561 114.554 -0.755 0.000 2.848 28 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 28 T C -1.491 172.783 174.700 -0.710 0.000 0.995 28 T CA -0.820 60.945 62.100 -0.559 0.000 0.970 28 T CB 1.463 70.146 68.868 -0.308 0.000 0.976 28 T HN 0.693 nan 8.240 nan 0.000 0.441 29 E N 1.701 121.617 120.200 -0.473 0.000 2.256 29 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 29 E C -1.399 175.113 176.600 -0.147 0.000 0.877 29 E CA -0.591 55.618 56.400 -0.318 0.000 0.757 29 E CB 1.661 31.253 29.700 -0.180 0.000 1.183 29 E HN 0.536 nan 8.360 nan 0.000 0.418 30 S N 4.022 119.657 115.700 -0.108 0.000 2.521 30 S HA 0.397 4.867 4.470 -0.000 0.000 0.295 30 S C 0.167 174.743 174.600 -0.041 0.000 1.098 30 S CA -0.666 57.494 58.200 -0.067 0.000 0.999 30 S CB 0.932 64.092 63.200 -0.067 0.000 1.034 30 S HN 0.659 nan 8.310 nan 0.000 0.483 31 M N 3.440 123.024 119.600 -0.027 0.000 2.405 31 M HA 0.588 5.068 4.480 -0.000 0.000 0.292 31 M C 0.378 176.669 176.300 -0.016 0.000 1.111 31 M CA -0.587 54.703 55.300 -0.016 0.000 0.979 31 M CB 0.280 32.875 32.600 -0.008 0.000 1.426 31 M HN 0.476 nan 8.290 nan 0.000 0.509 32 A N 1.619 124.427 122.820 -0.020 0.000 2.462 32 A HA 0.601 4.921 4.320 -0.000 0.000 0.243 32 A C 0.829 178.404 177.584 -0.015 0.000 1.076 32 A CA -0.006 52.020 52.037 -0.018 0.000 0.773 32 A CB -0.175 18.812 19.000 -0.022 0.000 1.010 32 A HN 0.610 nan 8.150 nan 0.000 0.493 33 G N 1.200 109.993 108.800 -0.012 0.000 2.272 33 G HA2 0.380 4.340 3.960 -0.000 0.000 0.247 33 G HA3 0.380 4.340 3.960 -0.000 0.000 0.247 33 G C 0.560 175.454 174.900 -0.010 0.000 1.272 33 G CA 0.197 45.291 45.100 -0.010 0.000 0.921 33 G HN 0.924 nan 8.290 nan 0.000 0.495 34 K N 0.525 120.920 120.400 -0.008 0.000 3.553 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.303 34 K C 0.818 177.412 176.600 -0.009 0.000 1.327 34 K CA 1.186 57.468 56.287 -0.007 0.000 0.983 34 K CB -0.862 31.634 32.500 -0.007 0.000 1.275 34 K HN 0.598 nan 8.250 nan 0.000 0.453 35 R N 1.180 121.672 120.500 -0.014 0.000 2.776 35 R HA 0.143 4.483 4.340 -0.000 0.000 0.391 35 R C -0.704 175.582 176.300 -0.024 0.000 1.116 35 R CA -0.230 55.858 56.100 -0.019 0.000 1.056 35 R CB 0.427 30.712 30.300 -0.025 0.000 1.369 35 R HN 0.148 nan 8.270 nan 0.000 0.590 36 E N 2.438 122.627 120.200 -0.018 0.000 1.865 36 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 36 E C 0.587 177.173 176.600 -0.023 0.000 1.177 36 E CA 0.160 56.548 56.400 -0.020 0.000 0.932 36 E CB 0.270 29.962 29.700 -0.014 0.000 1.066 36 E HN 0.293 nan 8.360 nan 0.000 0.405 37 M N -1.170 118.407 119.600 -0.037 0.000 2.773 37 M HA 0.651 5.131 4.480 -0.000 0.000 0.270 37 M C -1.504 174.745 176.300 -0.085 0.000 1.238 37 M CA -1.188 54.087 55.300 -0.042 0.000 0.832 37 M CB 1.569 34.150 32.600 -0.032 0.000 1.672 37 M HN -0.027 nan 8.290 nan 0.000 0.480 38 V N 1.770 121.630 119.914 -0.091 0.000 2.656 38 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 38 V C -0.876 175.128 176.094 -0.150 0.000 1.051 38 V CA -0.522 61.667 62.300 -0.184 0.000 0.893 38 V CB 2.197 33.937 31.823 -0.139 0.000 0.999 38 V HN 0.740 nan 8.190 nan 0.000 0.426 39 I N 5.634 126.062 120.570 -0.236 0.000 2.465 39 I HA 0.594 4.763 4.170 -0.000 0.000 0.291 39 I C -0.518 175.481 176.117 -0.198 0.000 1.014 39 I CA -0.570 60.634 61.300 -0.159 0.000 1.093 39 I CB 1.885 39.796 38.000 -0.149 0.000 1.267 39 I HN 0.587 nan 8.210 nan 0.000 0.431 40 I N 2.409 122.917 120.570 -0.103 0.000 2.646 40 I HA 0.834 5.004 4.170 -0.000 0.000 0.299 40 I C -0.239 175.755 176.117 -0.205 0.000 1.036 40 I CA -0.333 60.873 61.300 -0.157 0.000 1.074 40 I CB 2.306 40.241 38.000 -0.108 0.000 1.258 40 I HN 0.589 nan 8.210 nan 0.000 0.430 41 T N 0.799 115.154 114.554 -0.332 0.000 2.916 41 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 41 T C -0.925 173.463 174.700 -0.521 0.000 1.055 41 T CA -0.554 61.371 62.100 -0.291 0.000 1.009 41 T CB 1.709 70.488 68.868 -0.150 0.000 1.118 41 T HN 0.462 nan 8.240 nan 0.000 0.497 42 F N 0.536 120.521 119.950 0.059 0.000 2.579 42 F HA 0.510 5.036 4.527 -0.001 0.000 0.324 42 F C 1.648 177.477 175.800 0.048 0.000 1.058 42 F CA -1.441 56.607 58.000 0.080 0.000 0.944 42 F CB 2.221 41.289 39.000 0.113 0.000 1.245 42 F HN 0.813 nan 8.300 nan 0.000 0.477 43 K N -1.061 119.488 120.400 0.249 0.000 2.360 43 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 43 K C 1.503 178.180 176.600 0.128 0.000 1.046 43 K CA 1.655 58.029 56.287 0.145 0.000 0.945 43 K CB -0.367 32.204 32.500 0.119 0.000 0.750 43 K HN 0.602 nan 8.250 nan 0.000 0.464 44 S N 0.085 115.885 115.700 0.166 0.000 2.442 44 S HA -0.010 4.460 4.470 -0.000 0.000 0.236 44 S C 1.710 176.364 174.600 0.090 0.000 1.007 44 S CA 0.799 59.071 58.200 0.119 0.000 0.965 44 S CB -0.562 62.715 63.200 0.128 0.000 0.773 44 S HN 0.717 nan 8.310 nan 0.000 0.504 45 G N 0.251 109.105 108.800 0.091 0.000 2.195 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.224 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.224 45 G C -0.267 174.625 174.900 -0.014 0.000 0.990 45 G CA -0.016 45.103 45.100 0.033 0.000 0.639 45 G HN 0.597 nan 8.290 nan 0.000 0.514 46 E N 1.225 121.435 120.200 0.016 0.000 2.338 46 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 46 E C -0.181 176.241 176.600 -0.297 0.000 1.029 46 E CA 0.407 56.696 56.400 -0.185 0.000 0.872 46 E CB 0.869 30.487 29.700 -0.137 0.000 1.015 46 E HN 0.153 nan 8.360 nan 0.000 0.417 47 T N 3.216 117.393 114.554 -0.629 0.000 2.841 47 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 47 T C -0.996 173.193 174.700 -0.852 0.000 1.000 47 T CA -0.597 61.200 62.100 -0.505 0.000 0.977 47 T CB 0.426 69.127 68.868 -0.278 0.000 0.979 47 T HN 0.206 nan 8.240 nan 0.000 0.446 48 F N 1.399 121.335 119.950 -0.023 0.000 2.599 48 F HA 0.565 5.092 4.527 -0.001 0.000 0.311 48 F C 0.036 175.828 175.800 -0.013 0.000 1.076 48 F CA -1.149 56.847 58.000 -0.008 0.000 0.937 48 F CB 2.043 41.063 39.000 0.033 0.000 1.282 48 F HN 0.489 nan 8.300 nan 0.000 0.460 49 Q N 0.140 120.066 119.800 0.211 0.000 2.399 49 Q HA 0.829 5.168 4.340 -0.000 0.000 0.276 49 Q C -1.923 174.158 176.000 0.134 0.000 1.098 49 Q CA -1.146 54.725 55.803 0.114 0.000 0.827 49 Q CB 2.488 31.267 28.738 0.069 0.000 1.386 49 Q HN 0.428 nan 8.270 nan 0.000 0.443 50 V N 2.175 122.139 119.914 0.083 0.000 2.364 50 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 50 V C -0.019 176.119 176.094 0.072 0.000 1.036 50 V CA -0.489 61.865 62.300 0.090 0.000 0.880 50 V CB 0.864 32.722 31.823 0.058 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.597 122.865 120.200 0.113 0.000 2.408 51 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 51 E C -0.381 176.260 176.600 0.069 0.000 1.110 51 E CA -0.431 56.032 56.400 0.105 0.000 0.929 51 E CB 1.044 30.844 29.700 0.166 0.000 0.971 51 E HN 0.475 nan 8.360 nan 0.000 0.438 52 V N 4.023 123.972 119.914 0.059 0.000 2.599 52 V HA 0.011 4.131 4.120 -0.000 0.000 0.300 52 V C -2.001 174.141 176.094 0.081 0.000 1.034 52 V CA -1.105 61.217 62.300 0.037 0.000 1.115 52 V CB 0.142 31.980 31.823 0.026 0.000 0.934 52 V HN 0.603 nan 8.190 nan 0.000 0.485 53 P HA 0.337 nan 4.420 nan 0.000 0.265 53 P C 0.243 177.640 177.300 0.162 0.000 1.193 53 P CA 0.593 63.708 63.100 0.025 0.000 0.765 53 P CB 0.642 32.312 31.700 -0.051 0.000 0.823 54 G N 0.275 109.283 108.800 0.347 0.000 2.706 54 G HA2 0.346 4.306 3.960 -0.000 0.000 0.307 54 G HA3 0.346 4.306 3.960 -0.000 0.000 0.307 54 G C 0.569 175.507 174.900 0.063 0.000 1.307 54 G CA -0.184 44.989 45.100 0.122 0.000 0.790 54 G HN 0.318 nan 8.290 nan 0.000 0.503 55 S N -0.373 115.313 115.700 -0.023 0.000 2.515 55 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 55 S C 1.747 176.281 174.600 -0.110 0.000 0.987 55 S CA 1.494 59.667 58.200 -0.043 0.000 0.936 55 S CB -0.026 63.150 63.200 -0.039 0.000 0.766 55 S HN 0.698 nan 8.310 nan 0.000 0.528 56 Q N 1.083 120.739 119.800 -0.240 0.000 2.482 56 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 56 Q C -0.612 175.114 176.000 -0.458 0.000 0.961 56 Q CA 0.641 56.217 55.803 -0.378 0.000 0.945 56 Q CB -0.652 27.780 28.738 -0.511 0.000 1.012 56 Q HN 0.767 nan 8.270 nan 0.000 0.515 57 H N 0.996 120.018 119.070 -0.081 0.000 2.466 57 H HA 0.486 5.045 4.556 0.004 0.000 0.338 57 H C 0.113 175.429 175.328 -0.021 0.000 1.091 57 H CA -0.943 55.073 56.048 -0.053 0.000 1.207 57 H CB 1.592 31.328 29.762 -0.043 0.000 1.466 57 H HN 0.218 nan 8.280 nan 0.000 0.493 58 I N -1.018 119.625 120.570 0.121 0.000 2.970 58 I HA 0.223 4.392 4.170 -0.000 0.000 0.310 58 I C 0.386 176.547 176.117 0.075 0.000 1.010 58 I CA -0.692 60.655 61.300 0.079 0.000 1.228 58 I CB 1.025 39.066 38.000 0.069 0.000 1.433 58 I HN 0.466 nan 8.210 nan 0.000 0.573 59 D N 1.687 122.118 120.400 0.051 0.000 2.133 59 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 59 D C 2.333 178.655 176.300 0.036 0.000 0.997 59 D CA 2.167 56.190 54.000 0.038 0.000 0.840 59 D CB -0.220 40.598 40.800 0.029 0.000 0.947 59 D HN 0.798 nan 8.370 nan 0.000 0.452 60 S N 0.066 115.792 115.700 0.044 0.000 2.440 60 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 60 S C 1.746 176.373 174.600 0.045 0.000 1.010 60 S CA 0.802 59.028 58.200 0.044 0.000 0.972 60 S CB -0.359 62.872 63.200 0.052 0.000 0.774 60 S HN 0.334 nan 8.310 nan 0.000 0.501 61 Q N 0.367 120.199 119.800 0.054 0.000 2.389 61 Q HA 0.100 4.440 4.340 -0.000 0.000 0.204 61 Q C 1.693 177.683 176.000 -0.018 0.000 0.944 61 Q CA 0.375 56.203 55.803 0.042 0.000 0.908 61 Q CB 0.035 28.827 28.738 0.091 0.000 1.002 61 Q HN 0.381 nan 8.270 nan 0.000 0.493 62 K N 1.368 121.759 120.400 -0.016 0.000 2.009 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 62 K C 1.767 178.348 176.600 -0.032 0.000 1.049 62 K CA 1.353 57.616 56.287 -0.040 0.000 0.929 62 K CB -0.230 32.260 32.500 -0.018 0.000 0.714 62 K HN 0.169 nan 8.250 nan 0.000 0.440 63 K N 0.539 120.933 120.400 -0.010 0.000 2.097 63 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 63 K C 2.209 178.807 176.600 -0.004 0.000 1.049 63 K CA 1.118 57.402 56.287 -0.004 0.000 0.933 63 K CB -0.154 32.349 32.500 0.005 0.000 0.717 63 K HN 0.142 nan 8.250 nan 0.000 0.442 64 A N 1.471 124.291 122.820 -0.000 0.000 1.933 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 64 A C 2.097 179.679 177.584 -0.002 0.000 1.175 64 A CA 1.200 53.242 52.037 0.008 0.000 0.628 64 A CB -0.523 18.492 19.000 0.025 0.000 0.814 64 A HN 0.161 nan 8.150 nan 0.000 0.444 65 I N -0.283 120.267 120.570 -0.034 0.000 2.179 65 I HA -0.227 3.942 4.170 -0.000 0.000 0.242 65 I C 2.436 178.539 176.117 -0.024 0.000 1.088 65 I CA 1.304 62.571 61.300 -0.055 0.000 1.357 65 I CB -0.280 37.625 38.000 -0.158 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.409 66 E N 0.480 120.667 120.200 -0.021 0.000 2.072 66 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 66 E C 2.142 178.749 176.600 0.011 0.000 0.985 66 E CA 0.942 57.340 56.400 -0.003 0.000 0.801 66 E CB -0.443 29.254 29.700 -0.005 0.000 0.750 66 E HN 0.428 nan 8.360 nan 0.000 0.452 67 R N 0.259 120.765 120.500 0.010 0.000 2.091 67 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 67 R C 2.305 178.620 176.300 0.024 0.000 1.136 67 R CA 1.792 57.902 56.100 0.016 0.000 0.959 67 R CB -0.205 30.103 30.300 0.013 0.000 0.856 67 R HN 0.080 nan 8.270 nan 0.000 0.437 68 M N 1.235 120.850 119.600 0.025 0.000 2.117 68 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 68 M C 1.667 178.000 176.300 0.056 0.000 1.065 68 M CA 1.845 57.167 55.300 0.036 0.000 1.114 68 M CB -0.058 32.564 32.600 0.036 0.000 1.361 68 M HN 0.023 nan 8.290 nan 0.000 0.408 69 K N -0.130 120.305 120.400 0.058 0.000 2.057 69 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 69 K C 1.649 178.311 176.600 0.103 0.000 1.049 69 K CA 1.572 57.916 56.287 0.094 0.000 0.931 69 K CB -0.426 32.119 32.500 0.074 0.000 0.714 69 K HN 0.374 nan 8.250 nan 0.000 0.440 70 D N 0.250 120.686 120.400 0.060 0.000 2.116 70 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 70 D C 1.902 178.222 176.300 0.033 0.000 0.998 70 D CA 1.486 55.509 54.000 0.039 0.000 0.836 70 D CB -0.568 40.246 40.800 0.023 0.000 0.951 70 D HN 0.133 nan 8.370 nan 0.000 0.449 71 T N 1.078 115.655 114.554 0.039 0.000 2.746 71 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 71 T C 2.206 176.939 174.700 0.055 0.000 1.039 71 T CA 0.616 62.739 62.100 0.037 0.000 1.142 71 T CB -0.304 68.585 68.868 0.034 0.000 0.866 71 T HN 0.124 nan 8.240 nan 0.000 0.444 72 L N 0.421 121.699 121.223 0.092 0.000 2.046 72 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 72 L C 2.850 179.777 176.870 0.095 0.000 1.077 72 L CA 1.328 56.252 54.840 0.140 0.000 0.747 72 L CB -0.514 41.669 42.059 0.207 0.000 0.896 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 R N 0.508 121.002 120.500 -0.010 0.000 2.070 73 R HA -0.206 4.134 4.340 -0.000 0.000 0.233 73 R C 2.337 178.544 176.300 -0.155 0.000 1.137 73 R CA 1.769 57.661 56.100 -0.346 0.000 0.945 73 R CB -0.297 29.805 30.300 -0.329 0.000 0.845 73 R HN 0.187 nan 8.270 nan 0.000 0.430 74 I N 0.981 121.512 120.570 -0.066 0.000 2.394 74 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 74 I C 1.674 177.778 176.117 -0.022 0.000 1.136 74 I CA 1.694 62.969 61.300 -0.041 0.000 1.425 74 I CB -0.241 37.743 38.000 -0.025 0.000 1.079 74 I HN 0.196 nan 8.210 nan 0.000 0.425 75 T N -0.275 114.287 114.554 0.012 0.000 2.708 75 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 75 T C 1.724 176.440 174.700 0.027 0.000 1.037 75 T CA 2.049 64.169 62.100 0.032 0.000 1.146 75 T CB -0.615 68.297 68.868 0.072 0.000 0.865 75 T HN 0.500 nan 8.240 nan 0.000 0.435 76 Y N 1.790 122.056 120.300 -0.057 0.000 2.097 76 Y HA -0.100 4.445 4.550 -0.008 0.000 0.282 76 Y C 2.017 177.871 175.900 -0.077 0.000 1.152 76 Y CA 1.243 59.302 58.100 -0.068 0.000 1.136 76 Y CB -0.569 37.819 38.460 -0.121 0.000 0.975 76 Y HN 0.117 nan 8.280 nan 0.000 0.498 77 L N -0.338 120.778 121.223 -0.178 0.000 2.131 77 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 77 L C 2.193 178.941 176.870 -0.204 0.000 1.092 77 L CA 1.845 56.559 54.840 -0.211 0.000 0.759 77 L CB -0.820 41.194 42.059 -0.075 0.000 0.903 77 L HN 0.424 nan 8.230 nan 0.000 0.435 78 T N -4.636 109.830 114.554 -0.147 0.000 3.107 78 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 78 T C 0.618 175.252 174.700 -0.111 0.000 1.096 78 T CA -0.218 61.819 62.100 -0.104 0.000 1.012 78 T CB -0.000 68.832 68.868 -0.060 0.000 0.977 78 T HN 0.358 nan 8.240 nan 0.000 0.527 79 E N 0.806 120.905 120.200 -0.168 0.000 2.476 79 E HA -0.144 4.206 4.350 -0.000 0.000 0.251 79 E C -0.772 175.799 176.600 -0.048 0.000 1.130 79 E CA 0.396 56.717 56.400 -0.131 0.000 0.736 79 E CB -2.261 27.366 29.700 -0.121 0.000 1.298 79 E HN 0.506 nan 8.360 nan 0.000 0.400 80 T N 1.121 115.659 114.554 -0.026 0.000 2.851 80 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 80 T C 0.400 175.125 174.700 0.040 0.000 0.977 80 T CA -0.240 61.862 62.100 0.005 0.000 1.126 80 T CB 1.040 69.912 68.868 0.006 0.000 0.916 80 T HN 0.118 nan 8.240 nan 0.000 0.529 81 K N 4.009 124.430 120.400 0.035 0.000 2.379 81 K HA 0.218 4.538 4.320 -0.000 0.000 0.284 81 K C -0.237 176.392 176.600 0.048 0.000 1.044 81 K CA -0.217 56.099 56.287 0.049 0.000 0.974 81 K CB 0.248 32.763 32.500 0.026 0.000 0.962 81 K HN 0.541 nan 8.250 nan 0.000 0.474 82 I N 3.905 124.518 120.570 0.072 0.000 2.428 82 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 82 I C 0.996 177.096 176.117 -0.028 0.000 1.019 82 I CA -0.248 61.074 61.300 0.037 0.000 1.351 82 I CB 1.412 39.465 38.000 0.088 0.000 1.412 82 I HN 0.821 nan 8.210 nan 0.000 0.513 83 D N 5.230 125.608 120.400 -0.036 0.000 2.297 83 D HA 0.077 4.717 4.640 -0.000 0.000 0.233 83 D C 0.168 176.421 176.300 -0.080 0.000 1.056 83 D CA 1.380 55.350 54.000 -0.050 0.000 0.938 83 D CB 0.478 41.257 40.800 -0.035 0.000 1.048 83 D HN 0.371 nan 8.370 nan 0.000 0.442 84 K N -0.434 119.919 120.400 -0.078 0.000 2.328 84 K HA 0.596 4.916 4.320 -0.000 0.000 0.246 84 K C -0.994 175.530 176.600 -0.126 0.000 0.955 84 K CA -0.721 55.508 56.287 -0.096 0.000 0.817 84 K CB 2.623 35.078 32.500 -0.074 0.000 1.208 84 K HN 0.058 nan 8.250 nan 0.000 0.432 85 L N 1.299 122.423 121.223 -0.164 0.000 2.362 85 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 85 L C -0.765 176.003 176.870 -0.170 0.000 0.998 85 L CA -1.032 53.674 54.840 -0.223 0.000 0.820 85 L CB 1.907 43.693 42.059 -0.455 0.000 1.270 85 L HN 0.684 nan 8.230 nan 0.000 0.415 86 c N 5.213 123.697 118.600 -0.193 0.000 2.285 86 c HA 0.740 5.310 4.570 -0.000 0.000 0.335 86 c C 0.124 174.037 174.090 -0.294 0.000 1.267 86 c CA -0.451 55.748 56.329 -0.216 0.000 1.762 86 c CB -0.087 42.271 42.510 -0.252 0.000 2.365 86 c HN 0.603 nan 8.230 nan 0.000 0.527 87 V N 4.803 124.595 119.914 -0.204 0.000 2.914 87 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 87 V C -0.791 175.238 176.094 -0.108 0.000 1.084 87 V CA -0.887 61.337 62.300 -0.127 0.000 0.963 87 V CB 1.678 33.564 31.823 0.106 0.000 1.025 87 V HN 0.912 nan 8.190 nan 0.000 0.432 88 W N 3.636 124.984 121.300 0.080 0.000 2.322 88 W HA 0.329 4.987 4.660 -0.004 0.000 0.307 88 W C 0.538 177.126 176.519 0.115 0.000 1.220 88 W CA -0.097 57.295 57.345 0.079 0.000 1.210 88 W CB 1.273 30.761 29.460 0.046 0.000 1.223 88 W HN 1.021 nan 8.180 nan 0.000 0.511 89 N N 1.130 120.019 118.700 0.315 0.000 2.270 89 N HA -0.147 4.593 4.740 -0.000 0.000 0.198 89 N C 0.381 176.003 175.510 0.186 0.000 1.117 89 N CA 0.092 53.288 53.050 0.244 0.000 0.845 89 N CB -0.444 38.170 38.487 0.212 0.000 0.980 89 N HN 0.249 nan 8.380 nan 0.000 0.486 90 N N 0.346 119.160 118.700 0.191 0.000 2.295 90 N HA 0.042 4.782 4.740 -0.000 0.000 0.221 90 N C -0.606 174.954 175.510 0.083 0.000 1.129 90 N CA 0.025 53.144 53.050 0.115 0.000 0.836 90 N CB 0.255 38.795 38.487 0.089 0.000 1.040 90 N HN -0.003 nan 8.380 nan 0.000 0.494 91 K N -0.156 120.311 120.400 0.112 0.000 2.469 91 K HA 0.434 4.754 4.320 -0.000 0.000 0.254 91 K C -0.988 175.659 176.600 0.078 0.000 0.939 91 K CA -0.386 55.949 56.287 0.080 0.000 0.812 91 K CB 2.051 34.607 32.500 0.093 0.000 1.301 91 K HN -0.054 nan 8.250 nan 0.000 0.433 92 T N 2.959 117.540 114.554 0.044 0.000 2.809 92 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 92 T C -2.338 172.366 174.700 0.007 0.000 0.992 92 T CA -1.372 60.741 62.100 0.021 0.000 0.957 92 T CB 1.464 70.336 68.868 0.007 0.000 0.942 92 T HN 0.253 nan 8.240 nan 0.000 0.439 93 P HA 0.129 nan 4.420 nan 0.000 0.269 93 P C 0.155 177.490 177.300 0.058 0.000 1.217 93 P CA -0.424 62.660 63.100 -0.026 0.000 0.783 93 P CB 0.354 32.016 31.700 -0.063 0.000 0.898 94 N N -0.320 118.427 118.700 0.078 0.000 2.353 94 N HA 0.073 4.812 4.740 -0.000 0.000 0.248 94 N C -0.004 175.702 175.510 0.327 0.000 1.240 94 N CA 0.324 53.521 53.050 0.244 0.000 0.862 94 N CB 0.188 38.883 38.487 0.346 0.000 1.086 94 N HN 0.317 nan 8.380 nan 0.000 0.453 95 S N 2.453 118.357 115.700 0.340 0.000 2.437 95 S HA 0.352 4.822 4.470 -0.000 0.000 0.305 95 S C -0.167 174.647 174.600 0.357 0.000 1.109 95 S CA -0.868 57.548 58.200 0.360 0.000 1.099 95 S CB 0.361 63.795 63.200 0.390 0.000 1.004 95 S HN 0.332 nan 8.310 nan 0.000 0.475 96 I N 4.856 125.566 120.570 0.234 0.000 2.517 96 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 96 I C 1.205 177.339 176.117 0.028 0.000 1.106 96 I CA -0.184 61.148 61.300 0.054 0.000 1.402 96 I CB 1.055 39.072 38.000 0.028 0.000 1.399 96 I HN 0.878 nan 8.210 nan 0.000 0.535 97 A N 5.468 128.086 122.820 -0.338 0.000 1.993 97 A HA 0.691 5.011 4.320 -0.000 0.000 0.207 97 A C 0.861 178.256 177.584 -0.314 0.000 1.224 97 A CA 0.777 52.445 52.037 -0.615 0.000 0.749 97 A CB 0.251 18.383 19.000 -1.446 0.000 0.884 97 A HN 0.746 nan 8.150 nan 0.000 0.467 98 A N -1.179 121.486 122.820 -0.259 0.000 2.609 98 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 98 A C -1.298 176.210 177.584 -0.127 0.000 1.096 98 A CA -0.273 51.668 52.037 -0.159 0.000 0.684 98 A CB 0.749 19.655 19.000 -0.158 0.000 1.282 98 A HN 0.671 nan 8.150 nan 0.000 0.412 99 I N 0.737 121.259 120.570 -0.080 0.000 2.769 99 I HA 0.700 4.869 4.170 -0.000 0.000 0.298 99 I C -0.365 175.725 176.117 -0.046 0.000 1.128 99 I CA -0.295 60.967 61.300 -0.063 0.000 1.031 99 I CB 2.297 40.281 38.000 -0.027 0.000 1.235 99 I HN 0.953 nan 8.210 nan 0.000 0.423 100 S N 6.621 122.294 115.700 -0.045 0.000 2.568 100 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 100 S C -0.918 173.670 174.600 -0.020 0.000 1.089 100 S CA -0.839 57.343 58.200 -0.031 0.000 0.945 100 S CB 2.115 65.294 63.200 -0.036 0.000 1.077 100 S HN 0.610 nan 8.310 nan 0.000 0.485 101 M N 1.932 121.525 119.600 -0.011 0.000 2.446 101 M HA 0.542 5.021 4.480 -0.000 0.000 0.294 101 M C -1.039 175.257 176.300 -0.007 0.000 1.158 101 M CA -0.473 54.825 55.300 -0.004 0.000 0.899 101 M CB 2.817 35.421 32.600 0.006 0.000 1.687 101 M HN 0.918 nan 8.290 nan 0.000 0.455 102 K N 0.748 121.144 120.400 -0.007 0.000 2.435 102 K HA 0.749 5.069 4.320 -0.000 0.000 0.251 102 K C -1.450 175.148 176.600 -0.005 0.000 0.954 102 K CA -0.920 55.362 56.287 -0.007 0.000 0.820 102 K CB 2.262 34.755 32.500 -0.011 0.000 1.292 102 K HN 0.559 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667