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 1chp_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LADKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.188 nan 4.420 nan 0.000 0.267 2 P C 0.179 177.478 177.300 -0.001 0.000 1.200 2 P CA -0.093 63.006 63.100 -0.002 0.000 0.772 2 P CB 0.966 32.672 31.700 0.009 0.000 0.855 3 Q N 0.814 120.611 119.800 -0.005 0.000 2.352 3 Q HA 0.064 4.404 4.340 -0.000 0.000 0.212 3 Q C 0.243 176.239 176.000 -0.007 0.000 0.888 3 Q CA 0.442 56.241 55.803 -0.005 0.000 0.934 3 Q CB 0.271 29.005 28.738 -0.007 0.000 1.093 3 Q HN 0.721 nan 8.270 nan 0.000 0.523 4 N N -1.855 116.840 118.700 -0.008 0.000 3.020 4 N HA 0.159 4.899 4.740 -0.000 0.000 0.248 4 N C 0.079 175.581 175.510 -0.013 0.000 1.480 4 N CA -0.655 52.388 53.050 -0.012 0.000 0.874 4 N CB 0.271 38.749 38.487 -0.015 0.000 1.433 4 N HN -0.127 nan 8.380 nan 0.000 0.530 5 I N -0.354 120.204 120.570 -0.021 0.000 2.226 5 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 5 I C 1.157 177.255 176.117 -0.031 0.000 1.100 5 I CA 1.656 62.937 61.300 -0.031 0.000 1.374 5 I CB -0.168 37.805 38.000 -0.046 0.000 1.057 5 I HN 0.728 nan 8.210 nan 0.000 0.413 6 T N 0.580 115.116 114.554 -0.032 0.000 2.684 6 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 6 T C 1.429 176.115 174.700 -0.024 0.000 1.036 6 T CA 1.877 63.958 62.100 -0.032 0.000 1.148 6 T CB -0.333 68.516 68.868 -0.032 0.000 0.863 6 T HN 0.396 nan 8.240 nan 0.000 0.436 7 D N 0.685 121.073 120.400 -0.020 0.000 2.149 7 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 7 D C 2.019 178.311 176.300 -0.014 0.000 0.972 7 D CA 0.365 54.352 54.000 -0.021 0.000 0.835 7 D CB -0.445 40.343 40.800 -0.020 0.000 0.966 7 D HN 0.254 nan 8.370 nan 0.000 0.476 8 L N -0.043 121.185 121.223 0.008 0.000 2.093 8 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 8 L C 2.329 179.273 176.870 0.124 0.000 1.085 8 L CA 1.160 56.035 54.840 0.058 0.000 0.755 8 L CB -0.143 41.953 42.059 0.062 0.000 0.904 8 L HN 0.101 nan 8.230 nan 0.000 0.435 9 c N -0.007 118.628 118.600 0.058 0.000 2.446 9 c HA -0.055 4.515 4.570 -0.000 0.000 0.277 9 c C 3.009 177.143 174.090 0.074 0.000 1.275 9 c CA 0.781 57.146 56.329 0.061 0.000 1.727 9 c CB -0.993 41.495 42.510 -0.035 0.000 2.010 9 c HN 0.684 nan 8.230 nan 0.000 0.486 10 A N -0.396 122.427 122.820 0.005 0.000 2.178 10 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 10 A C 1.871 179.396 177.584 -0.097 0.000 1.157 10 A CA 1.416 53.434 52.037 -0.030 0.000 0.689 10 A CB -0.587 18.390 19.000 -0.038 0.000 0.787 10 A HN 0.810 nan 8.150 nan 0.000 0.465 11 E N -1.853 118.240 120.200 -0.177 0.000 2.489 11 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 11 E C -0.779 175.405 176.600 -0.693 0.000 1.057 11 E CA 0.028 56.165 56.400 -0.438 0.000 0.866 11 E CB 0.097 29.447 29.700 -0.584 0.000 0.916 11 E HN 0.772 nan 8.360 nan 0.000 0.500 12 Y N -0.971 119.292 120.300 -0.061 0.000 2.598 12 Y HA 0.310 4.860 4.550 -0.000 0.000 0.340 12 Y C 0.468 176.366 175.900 -0.002 0.000 1.038 12 Y CA -1.167 56.933 58.100 0.000 0.000 1.100 12 Y CB 0.912 39.459 38.460 0.145 0.000 1.281 12 Y HN -0.056 nan 8.280 nan 0.000 0.488 13 H N 0.701 119.964 119.070 0.322 0.000 2.482 13 H HA 0.220 4.776 4.556 -0.000 0.000 0.344 13 H C -0.013 175.480 175.328 0.274 0.000 1.151 13 H CA -0.427 55.751 56.048 0.217 0.000 1.300 13 H CB 0.825 30.681 29.762 0.157 0.000 1.494 13 H HN 0.717 nan 8.280 nan 0.000 0.542 14 N N -0.678 118.224 118.700 0.338 0.000 2.714 14 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 14 N C -0.249 175.408 175.510 0.245 0.000 1.117 14 N CA 0.962 54.162 53.050 0.249 0.000 0.719 14 N CB -0.930 37.704 38.487 0.245 0.000 1.081 14 N HN 0.683 nan 8.380 nan 0.000 0.557 15 T N -2.701 111.960 114.554 0.179 0.000 2.849 15 T HA 0.561 4.911 4.350 -0.000 0.000 0.276 15 T C -0.130 174.565 174.700 -0.009 0.000 0.971 15 T CA -0.637 61.475 62.100 0.020 0.000 0.949 15 T CB 2.613 71.443 68.868 -0.062 0.000 1.093 15 T HN 0.246 nan 8.240 nan 0.000 0.545 16 Q N -0.221 119.544 119.800 -0.058 0.000 2.503 16 Q HA 0.408 4.748 4.340 -0.000 0.000 0.268 16 Q C -2.063 173.894 176.000 -0.072 0.000 0.982 16 Q CA -0.800 54.965 55.803 -0.063 0.000 0.907 16 Q CB 1.815 30.521 28.738 -0.054 0.000 1.467 16 Q HN 0.653 nan 8.270 nan 0.000 0.394 17 I N 3.242 123.737 120.570 -0.126 0.000 2.353 17 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 17 I C -0.649 175.335 176.117 -0.222 0.000 0.992 17 I CA -0.223 61.007 61.300 -0.116 0.000 1.268 17 I CB 1.069 39.011 38.000 -0.096 0.000 1.387 17 I HN 0.712 nan 8.210 nan 0.000 0.478 18 H N 2.939 121.956 119.070 -0.087 0.000 2.547 18 H HA 0.377 4.933 4.556 -0.000 0.000 0.342 18 H C -0.427 174.822 175.328 -0.131 0.000 1.048 18 H CA -0.274 55.730 56.048 -0.072 0.000 1.204 18 H CB 1.590 31.316 29.762 -0.059 0.000 1.493 18 H HN 0.376 nan 8.280 nan 0.000 0.511 19 T N 5.641 120.184 114.554 -0.020 0.000 2.753 19 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 19 T C 0.765 175.415 174.700 -0.084 0.000 0.981 19 T CA -0.562 61.502 62.100 -0.060 0.000 0.956 19 T CB 0.499 69.338 68.868 -0.049 0.000 0.936 19 T HN 0.310 nan 8.240 nan 0.000 0.463 20 L N 2.815 123.935 121.223 -0.171 0.000 2.349 20 L HA 0.286 4.626 4.340 -0.000 0.000 0.200 20 L C 1.129 177.926 176.870 -0.122 0.000 1.064 20 L CA 0.735 55.419 54.840 -0.260 0.000 0.821 20 L CB -1.533 40.100 42.059 -0.709 0.000 1.027 20 L HN 0.711 nan 8.230 nan 0.000 0.476 21 N N 1.088 119.741 118.700 -0.078 0.000 2.714 21 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 21 N C -0.577 174.954 175.510 0.035 0.000 1.014 21 N CA 0.707 53.751 53.050 -0.011 0.000 0.735 21 N CB -0.612 37.870 38.487 -0.009 0.000 0.924 21 N HN 0.384 nan 8.380 nan 0.000 0.540 22 D N -0.438 120.014 120.400 0.086 0.000 2.609 22 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 22 D C -0.971 175.532 176.300 0.339 0.000 1.229 22 D CA -0.814 53.303 54.000 0.196 0.000 0.808 22 D CB 1.137 42.083 40.800 0.244 0.000 1.448 22 D HN 0.195 nan 8.370 nan 0.000 0.433 23 K N 1.131 121.700 120.400 0.281 0.000 2.168 23 K HA 0.468 4.788 4.320 -0.000 0.000 0.258 23 K C 0.162 176.905 176.600 0.239 0.000 1.010 23 K CA -0.601 55.825 56.287 0.232 0.000 0.929 23 K CB 0.893 33.462 32.500 0.115 0.000 0.998 23 K HN 0.363 nan 8.250 nan 0.000 0.479 24 I N 2.580 123.183 120.570 0.056 0.000 2.556 24 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 24 I C 0.826 176.990 176.117 0.078 0.000 1.114 24 I CA -0.201 60.948 61.300 -0.252 0.000 1.418 24 I CB 0.243 38.189 38.000 -0.090 0.000 1.394 24 I HN 0.702 nan 8.210 nan 0.000 0.552 25 F N 4.663 124.543 119.950 -0.117 0.000 2.270 25 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 25 F C 1.100 176.972 175.800 0.119 0.000 1.087 25 F CA 0.590 58.625 58.000 0.058 0.000 1.365 25 F CB 0.397 39.416 39.000 0.030 0.000 1.056 25 F HN 0.392 nan 8.300 nan 0.000 0.506 26 S N -1.428 114.158 115.700 -0.189 0.000 2.569 26 S HA 0.431 4.901 4.470 -0.000 0.000 0.280 26 S C -2.194 172.150 174.600 -0.427 0.000 1.111 26 S CA -0.395 57.559 58.200 -0.410 0.000 0.887 26 S CB 1.329 64.379 63.200 -0.249 0.000 1.095 26 S HN 0.124 nan 8.310 nan 0.000 0.476 27 Y N 1.728 121.564 120.300 -0.774 0.000 2.346 27 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 27 Y C -0.843 174.837 175.900 -0.367 0.000 0.985 27 Y CA -0.242 57.506 58.100 -0.586 0.000 1.112 27 Y CB 1.541 39.515 38.460 -0.810 0.000 1.170 27 Y HN 0.520 nan 8.280 nan 0.000 0.447 28 T N 6.432 120.543 114.554 -0.739 0.000 2.812 28 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 28 T C -1.321 172.965 174.700 -0.689 0.000 0.990 28 T CA -0.738 61.033 62.100 -0.548 0.000 0.960 28 T CB 1.333 70.020 68.868 -0.301 0.000 0.948 28 T HN 0.689 nan 8.240 nan 0.000 0.438 29 E N 1.863 121.775 120.200 -0.481 0.000 2.248 29 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 29 E C -1.215 175.293 176.600 -0.154 0.000 0.877 29 E CA -0.584 55.621 56.400 -0.325 0.000 0.759 29 E CB 1.529 31.122 29.700 -0.178 0.000 1.182 29 E HN 0.533 nan 8.360 nan 0.000 0.418 30 S N 4.146 119.779 115.700 -0.111 0.000 2.513 30 S HA 0.387 4.856 4.470 -0.000 0.000 0.299 30 S C 0.115 174.691 174.600 -0.040 0.000 1.087 30 S CA -0.811 57.348 58.200 -0.068 0.000 1.012 30 S CB 1.054 64.214 63.200 -0.067 0.000 1.044 30 S HN 0.622 nan 8.310 nan 0.000 0.485 31 L N 2.598 123.805 121.223 -0.027 0.000 3.016 31 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 31 L C 0.474 177.336 176.870 -0.014 0.000 1.182 31 L CA -0.517 54.314 54.840 -0.015 0.000 0.997 31 L CB -0.316 41.739 42.059 -0.008 0.000 1.354 31 L HN 0.632 nan 8.230 nan 0.000 0.569 32 A N 1.012 123.821 122.820 -0.019 0.000 2.498 32 A HA 0.175 4.495 4.320 -0.000 0.000 0.239 32 A C -0.429 177.148 177.584 -0.012 0.000 1.068 32 A CA -0.073 51.955 52.037 -0.016 0.000 0.766 32 A CB -0.256 18.732 19.000 -0.019 0.000 1.003 32 A HN 0.528 nan 8.150 nan 0.000 0.497 33 D N 2.324 122.719 120.400 -0.009 0.000 2.658 33 D HA 0.117 4.756 4.640 -0.000 0.000 0.230 33 D C 0.484 176.781 176.300 -0.005 0.000 1.118 33 D CA 1.138 55.135 54.000 -0.006 0.000 0.848 33 D CB 0.254 41.051 40.800 -0.005 0.000 1.160 33 D HN 0.497 nan 8.370 nan 0.000 0.497 34 K N 1.325 121.724 120.400 -0.002 0.000 3.193 34 K HA -0.278 4.042 4.320 -0.000 0.000 0.294 34 K C 0.417 177.016 176.600 -0.002 0.000 1.185 34 K CA 0.758 57.045 56.287 -0.000 0.000 0.866 34 K CB -1.139 31.361 32.500 -0.000 0.000 1.227 34 K HN 0.537 nan 8.250 nan 0.000 0.467 35 R N 0.680 121.175 120.500 -0.007 0.000 2.599 35 R HA 0.075 4.415 4.340 -0.000 0.000 0.451 35 R C -0.991 175.298 176.300 -0.018 0.000 0.988 35 R CA -0.166 55.926 56.100 -0.013 0.000 1.085 35 R CB 0.600 30.889 30.300 -0.018 0.000 1.452 35 R HN 0.035 nan 8.270 nan 0.000 0.596 36 E N 2.272 122.465 120.200 -0.012 0.000 1.944 36 E HA 0.123 4.473 4.350 -0.000 0.000 0.272 36 E C 0.103 176.693 176.600 -0.016 0.000 1.195 36 E CA 0.354 56.746 56.400 -0.014 0.000 0.926 36 E CB 0.399 30.096 29.700 -0.006 0.000 1.051 36 E HN 0.312 nan 8.360 nan 0.000 0.404 37 M N -0.341 119.240 119.600 -0.031 0.000 3.008 37 M HA 0.835 5.315 4.480 -0.000 0.000 0.271 37 M C -1.603 174.648 176.300 -0.081 0.000 1.265 37 M CA -1.268 54.011 55.300 -0.036 0.000 0.817 37 M CB 1.597 34.180 32.600 -0.027 0.000 1.638 37 M HN 0.175 nan 8.290 nan 0.000 0.479 38 A N 1.177 123.945 122.820 -0.087 0.000 2.401 38 A HA 0.932 5.252 4.320 -0.000 0.000 0.310 38 A C -1.339 176.156 177.584 -0.149 0.000 1.075 38 A CA -0.764 51.156 52.037 -0.195 0.000 0.746 38 A CB 1.460 20.387 19.000 -0.121 0.000 1.277 38 A HN 0.797 nan 8.150 nan 0.000 0.425 39 I N 2.411 122.838 120.570 -0.239 0.000 2.582 39 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 39 I C -0.631 175.394 176.117 -0.154 0.000 1.066 39 I CA -0.608 60.612 61.300 -0.133 0.000 1.053 39 I CB 2.029 39.952 38.000 -0.128 0.000 1.241 39 I HN 0.744 nan 8.210 nan 0.000 0.421 40 I N 2.092 122.647 120.570 -0.026 0.000 2.785 40 I HA 0.843 5.013 4.170 -0.000 0.000 0.302 40 I C -0.461 175.659 176.117 0.005 0.000 1.069 40 I CA -0.374 60.905 61.300 -0.034 0.000 1.045 40 I CB 2.452 40.462 38.000 0.017 0.000 1.236 40 I HN 0.602 nan 8.210 nan 0.000 0.429 41 T N 0.578 115.086 114.554 -0.077 0.000 2.906 41 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 41 T C -0.957 173.683 174.700 -0.100 0.000 1.075 41 T CA -0.506 61.608 62.100 0.023 0.000 1.005 41 T CB 1.734 70.653 68.868 0.085 0.000 1.136 41 T HN 0.481 nan 8.240 nan 0.000 0.498 42 F N 0.457 120.537 119.950 0.215 0.000 2.557 42 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 42 F C 1.834 177.707 175.800 0.122 0.000 1.058 42 F CA -1.278 56.853 58.000 0.218 0.000 0.988 42 F CB 1.831 40.950 39.000 0.199 0.000 1.275 42 F HN 0.665 nan 8.300 nan 0.000 0.488 43 K N 0.551 121.084 120.400 0.223 0.000 2.147 43 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 43 K C 1.526 178.109 176.600 -0.028 0.000 1.049 43 K CA 1.609 57.849 56.287 -0.078 0.000 0.936 43 K CB -0.159 32.289 32.500 -0.086 0.000 0.722 43 K HN 0.685 nan 8.250 nan 0.000 0.446 44 N N -0.520 118.234 118.700 0.089 0.000 2.520 44 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 44 N C 1.140 176.675 175.510 0.043 0.000 1.068 44 N CA 1.485 54.570 53.050 0.059 0.000 0.911 44 N CB 0.089 38.624 38.487 0.080 0.000 0.961 44 N HN 0.342 nan 8.380 nan 0.000 0.446 45 G N -1.100 107.736 108.800 0.059 0.000 2.259 45 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 45 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 45 G C 0.233 175.139 174.900 0.009 0.000 1.001 45 G CA 0.146 45.258 45.100 0.021 0.000 0.627 45 G HN 0.795 nan 8.290 nan 0.000 0.501 46 A N 0.766 123.616 122.820 0.051 0.000 2.567 46 A HA 0.525 4.845 4.320 -0.000 0.000 0.240 46 A C 0.598 178.088 177.584 -0.157 0.000 1.053 46 A CA 1.779 53.761 52.037 -0.093 0.000 0.755 46 A CB 0.066 19.128 19.000 0.102 0.000 0.978 46 A HN 0.954 nan 8.150 nan 0.000 0.507 47 T N 2.752 116.989 114.554 -0.529 0.000 2.824 47 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 47 T C -0.841 173.415 174.700 -0.740 0.000 0.993 47 T CA 0.024 61.888 62.100 -0.393 0.000 0.967 47 T CB 0.559 69.284 68.868 -0.238 0.000 0.960 47 T HN 0.395 nan 8.240 nan 0.000 0.441 48 F N 1.382 121.358 119.950 0.043 0.000 2.620 48 F HA 0.635 5.162 4.527 -0.000 0.000 0.320 48 F C 0.117 175.940 175.800 0.039 0.000 1.069 48 F CA -1.091 56.942 58.000 0.056 0.000 0.953 48 F CB 2.065 41.129 39.000 0.106 0.000 1.322 48 F HN 0.519 nan 8.300 nan 0.000 0.479 49 Q N -0.223 119.724 119.800 0.246 0.000 2.484 49 Q HA 0.837 5.177 4.340 -0.000 0.000 0.285 49 Q C -2.167 173.928 176.000 0.159 0.000 1.097 49 Q CA -1.133 54.755 55.803 0.140 0.000 0.802 49 Q CB 2.561 31.352 28.738 0.088 0.000 1.444 49 Q HN 0.416 nan 8.270 nan 0.000 0.429 50 V N 2.455 122.430 119.914 0.102 0.000 2.357 50 V HA 0.177 4.297 4.120 -0.000 0.000 0.284 50 V C -0.020 176.117 176.094 0.072 0.000 1.018 50 V CA -0.640 61.717 62.300 0.096 0.000 0.841 50 V CB 1.017 32.880 31.823 0.066 0.000 0.991 50 V HN 0.880 nan 8.190 nan 0.000 0.437 51 E N 4.455 124.711 120.200 0.094 0.000 2.436 51 E HA 0.165 4.515 4.350 -0.000 0.000 0.262 51 E C -0.485 176.128 176.600 0.022 0.000 1.063 51 E CA -0.527 55.915 56.400 0.070 0.000 0.944 51 E CB 0.835 30.595 29.700 0.100 0.000 0.950 51 E HN 0.325 nan 8.360 nan 0.000 0.444 52 V N 4.061 123.992 119.914 0.029 0.000 2.655 52 V HA 0.108 4.228 4.120 -0.000 0.000 0.300 52 V C -1.553 174.556 176.094 0.024 0.000 1.044 52 V CA -1.155 61.155 62.300 0.017 0.000 1.095 52 V CB 0.464 32.301 31.823 0.022 0.000 0.952 52 V HN 0.782 nan 8.190 nan 0.000 0.485 53 P HA 0.332 nan 4.420 nan 0.000 0.271 53 P C -0.085 177.286 177.300 0.118 0.000 1.220 53 P CA 0.315 63.417 63.100 0.003 0.000 0.768 53 P CB 1.300 32.983 31.700 -0.027 0.000 0.848 54 G N 0.993 109.964 108.800 0.284 0.000 2.921 54 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 54 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 54 G C 0.908 175.864 174.900 0.094 0.000 1.370 54 G CA -0.057 45.129 45.100 0.144 0.000 0.847 54 G HN 0.359 nan 8.290 nan 0.000 0.532 55 S N -0.191 115.518 115.700 0.015 0.000 2.390 55 S HA -0.395 4.075 4.470 -0.000 0.000 0.234 55 S C 2.249 176.811 174.600 -0.064 0.000 1.063 55 S CA 2.620 60.808 58.200 -0.020 0.000 1.108 55 S CB -1.008 62.173 63.200 -0.032 0.000 0.975 55 S HN 0.891 nan 8.310 nan 0.000 0.442 56 Q N 1.857 121.557 119.800 -0.167 0.000 2.096 56 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 56 Q C 0.206 176.066 176.000 -0.233 0.000 0.982 56 Q CA 1.469 57.120 55.803 -0.252 0.000 0.850 56 Q CB -1.008 27.485 28.738 -0.409 0.000 0.901 56 Q HN 0.778 nan 8.270 nan 0.000 0.422 57 H N 1.665 120.720 119.070 -0.024 0.000 2.929 57 H HA 0.204 4.761 4.556 0.000 0.000 0.317 57 H C 0.278 175.606 175.328 -0.000 0.000 1.031 57 H CA -0.173 55.868 56.048 -0.011 0.000 1.466 57 H CB 0.321 30.077 29.762 -0.009 0.000 1.482 57 H HN 0.338 nan 8.280 nan 0.000 0.561 58 I N -0.477 120.167 120.570 0.124 0.000 3.244 58 I HA 0.142 4.312 4.170 -0.000 0.000 0.314 58 I C 0.686 176.850 176.117 0.077 0.000 1.043 58 I CA -0.900 60.446 61.300 0.076 0.000 1.099 58 I CB 0.854 38.887 38.000 0.055 0.000 1.449 58 I HN 0.432 nan 8.210 nan 0.000 0.625 59 D N 1.136 121.567 120.400 0.052 0.000 2.117 59 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 59 D C 2.290 178.613 176.300 0.038 0.000 0.987 59 D CA 2.016 56.040 54.000 0.040 0.000 0.829 59 D CB -0.273 40.545 40.800 0.030 0.000 0.961 59 D HN 0.736 nan 8.370 nan 0.000 0.460 60 S N 0.420 116.145 115.700 0.042 0.000 2.419 60 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 60 S C 1.886 176.512 174.600 0.044 0.000 1.016 60 S CA 0.718 58.942 58.200 0.040 0.000 0.974 60 S CB -0.260 62.966 63.200 0.044 0.000 0.786 60 S HN 0.247 nan 8.310 nan 0.000 0.492 61 Q N 0.833 120.669 119.800 0.061 0.000 2.187 61 Q HA 0.086 4.426 4.340 -0.000 0.000 0.199 61 Q C 2.016 178.011 176.000 -0.009 0.000 0.957 61 Q CA 0.687 56.526 55.803 0.060 0.000 0.857 61 Q CB -0.026 28.802 28.738 0.149 0.000 0.929 61 Q HN 0.588 nan 8.270 nan 0.000 0.453 62 K N 0.832 121.235 120.400 0.005 0.000 2.097 62 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 62 K C 2.061 178.649 176.600 -0.021 0.000 1.050 62 K CA 1.408 57.679 56.287 -0.026 0.000 0.938 62 K CB 0.017 32.522 32.500 0.009 0.000 0.718 62 K HN 0.152 nan 8.250 nan 0.000 0.442 63 K N 0.210 120.610 120.400 -0.000 0.000 2.228 63 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 63 K C 2.084 178.685 176.600 0.002 0.000 1.051 63 K CA 1.010 57.298 56.287 0.002 0.000 0.960 63 K CB -0.012 32.493 32.500 0.009 0.000 0.743 63 K HN -0.034 nan 8.250 nan 0.000 0.458 64 A N 1.970 124.792 122.820 0.003 0.000 1.933 64 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 64 A C 2.135 179.717 177.584 -0.002 0.000 1.175 64 A CA 1.135 53.176 52.037 0.007 0.000 0.628 64 A CB -0.574 18.438 19.000 0.018 0.000 0.814 64 A HN 0.315 nan 8.150 nan 0.000 0.444 65 I N -0.368 120.187 120.570 -0.025 0.000 2.226 65 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 65 I C 2.457 178.567 176.117 -0.011 0.000 1.100 65 I CA 1.222 62.500 61.300 -0.036 0.000 1.374 65 I CB -0.242 37.692 38.000 -0.110 0.000 1.057 65 I HN 0.288 nan 8.210 nan 0.000 0.413 66 E N 0.468 120.663 120.200 -0.009 0.000 2.072 66 E HA -0.240 4.109 4.350 -0.000 0.000 0.191 66 E C 2.165 178.774 176.600 0.015 0.000 0.985 66 E CA 0.984 57.387 56.400 0.006 0.000 0.801 66 E CB -0.386 29.317 29.700 0.004 0.000 0.750 66 E HN 0.433 nan 8.360 nan 0.000 0.452 67 R N 0.317 120.824 120.500 0.011 0.000 2.091 67 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 67 R C 2.337 178.649 176.300 0.020 0.000 1.136 67 R CA 1.715 57.824 56.100 0.014 0.000 0.959 67 R CB -0.218 30.088 30.300 0.011 0.000 0.856 67 R HN 0.058 nan 8.270 nan 0.000 0.437 68 M N 1.272 120.885 119.600 0.022 0.000 2.108 68 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 68 M C 1.648 177.981 176.300 0.054 0.000 1.066 68 M CA 1.850 57.169 55.300 0.032 0.000 1.107 68 M CB -0.045 32.573 32.600 0.030 0.000 1.356 68 M HN 0.035 nan 8.290 nan 0.000 0.406 69 K N -0.333 120.103 120.400 0.060 0.000 2.097 69 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 69 K C 1.615 178.273 176.600 0.096 0.000 1.050 69 K CA 1.433 57.781 56.287 0.101 0.000 0.938 69 K CB -0.295 32.258 32.500 0.090 0.000 0.718 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.097 120.527 120.400 0.051 0.000 2.117 70 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 70 D C 1.821 178.127 176.300 0.009 0.000 0.987 70 D CA 1.275 55.288 54.000 0.023 0.000 0.829 70 D CB -0.323 40.485 40.800 0.013 0.000 0.961 70 D HN 0.099 nan 8.370 nan 0.000 0.460 71 T N 0.942 115.510 114.554 0.022 0.000 2.746 71 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 71 T C 2.174 176.890 174.700 0.026 0.000 1.039 71 T CA 0.603 62.714 62.100 0.018 0.000 1.142 71 T CB -0.205 68.677 68.868 0.022 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.389 121.649 121.223 0.061 0.000 2.093 72 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 72 L C 2.825 179.700 176.870 0.009 0.000 1.085 72 L CA 1.157 56.055 54.840 0.096 0.000 0.755 72 L CB -0.510 41.660 42.059 0.185 0.000 0.904 72 L HN 0.158 nan 8.230 nan 0.000 0.435 73 R N 0.618 121.048 120.500 -0.116 0.000 2.070 73 R HA -0.210 4.130 4.340 -0.000 0.000 0.233 73 R C 2.321 178.491 176.300 -0.218 0.000 1.137 73 R CA 1.761 57.586 56.100 -0.457 0.000 0.945 73 R CB -0.293 29.762 30.300 -0.409 0.000 0.845 73 R HN 0.175 nan 8.270 nan 0.000 0.430 74 I N 0.996 121.499 120.570 -0.111 0.000 2.394 74 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 74 I C 2.025 178.106 176.117 -0.061 0.000 1.136 74 I CA 1.426 62.680 61.300 -0.077 0.000 1.425 74 I CB -0.206 37.765 38.000 -0.049 0.000 1.079 74 I HN 0.316 nan 8.210 nan 0.000 0.425 75 A N -0.522 122.281 122.820 -0.028 0.000 1.898 75 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 75 A C 2.352 179.921 177.584 -0.024 0.000 1.181 75 A CA 1.745 53.778 52.037 -0.007 0.000 0.620 75 A CB -1.240 17.783 19.000 0.038 0.000 0.819 75 A HN 0.579 nan 8.150 nan 0.000 0.442 76 Y N 0.774 121.010 120.300 -0.107 0.000 2.145 76 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 76 Y C 1.900 177.730 175.900 -0.117 0.000 1.145 76 Y CA 1.940 59.969 58.100 -0.118 0.000 1.148 76 Y CB -0.371 37.988 38.460 -0.169 0.000 0.981 76 Y HN 0.203 nan 8.280 nan 0.000 0.507 77 L N -0.378 120.663 121.223 -0.304 0.000 2.093 77 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 77 L C 2.276 178.994 176.870 -0.253 0.000 1.085 77 L CA 1.816 56.468 54.840 -0.314 0.000 0.755 77 L CB -0.987 40.987 42.059 -0.141 0.000 0.904 77 L HN 0.377 nan 8.230 nan 0.000 0.435 78 T N -4.172 110.276 114.554 -0.177 0.000 3.129 78 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 78 T C 0.622 175.249 174.700 -0.122 0.000 1.117 78 T CA -0.152 61.874 62.100 -0.123 0.000 1.034 78 T CB -0.144 68.678 68.868 -0.076 0.000 0.968 78 T HN 0.386 nan 8.240 nan 0.000 0.526 79 E N 0.298 120.391 120.200 -0.179 0.000 2.476 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.251 79 E C 0.228 176.799 176.600 -0.048 0.000 1.130 79 E CA 0.036 56.357 56.400 -0.133 0.000 0.736 79 E CB -2.047 27.586 29.700 -0.112 0.000 1.298 79 E HN 0.851 nan 8.360 nan 0.000 0.400 80 A N 1.494 124.295 122.820 -0.031 0.000 2.440 80 A HA 0.186 4.506 4.320 -0.000 0.000 0.251 80 A C 0.483 178.096 177.584 0.047 0.000 1.089 80 A CA 0.043 52.083 52.037 0.005 0.000 0.779 80 A CB 0.538 19.541 19.000 0.006 0.000 1.022 80 A HN 0.225 nan 8.150 nan 0.000 0.492 81 K N 2.624 123.055 120.400 0.051 0.000 2.349 81 K HA 0.313 4.633 4.320 -0.000 0.000 0.289 81 K C -0.293 176.359 176.600 0.087 0.000 1.064 81 K CA -0.241 56.093 56.287 0.079 0.000 0.947 81 K CB 0.402 32.933 32.500 0.052 0.000 1.007 81 K HN 0.645 nan 8.250 nan 0.000 0.478 82 V N 4.017 124.018 119.914 0.146 0.000 2.432 82 V HA 0.124 4.244 4.120 -0.000 0.000 0.275 82 V C 0.924 177.037 176.094 0.031 0.000 1.043 82 V CA -0.045 62.322 62.300 0.111 0.000 0.925 82 V CB 1.372 33.316 31.823 0.201 0.000 0.985 82 V HN 1.052 nan 8.190 nan 0.000 0.466 83 E N 5.442 125.640 120.200 -0.002 0.000 2.011 83 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 83 E C 0.376 176.934 176.600 -0.071 0.000 0.980 83 E CA 0.836 57.218 56.400 -0.031 0.000 0.814 83 E CB 0.294 29.981 29.700 -0.022 0.000 0.775 83 E HN 0.812 nan 8.360 nan 0.000 0.454 84 K N -0.211 120.145 120.400 -0.074 0.000 2.444 84 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 84 K C -1.107 175.418 176.600 -0.126 0.000 0.993 84 K CA -0.687 55.541 56.287 -0.099 0.000 0.847 84 K CB 2.223 34.679 32.500 -0.074 0.000 1.340 84 K HN 0.047 nan 8.250 nan 0.000 0.446 85 L N 1.068 122.196 121.223 -0.158 0.000 2.436 85 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 85 L C -1.022 175.757 176.870 -0.152 0.000 0.974 85 L CA -0.979 53.735 54.840 -0.211 0.000 0.826 85 L CB 2.066 43.864 42.059 -0.436 0.000 1.291 85 L HN 0.714 nan 8.230 nan 0.000 0.406 86 c N 5.376 123.873 118.600 -0.171 0.000 2.325 86 c HA 0.752 5.322 4.570 -0.000 0.000 0.347 86 c C 0.180 174.116 174.090 -0.257 0.000 1.263 86 c CA -0.406 55.810 56.329 -0.189 0.000 1.806 86 c CB -0.212 42.161 42.510 -0.228 0.000 2.405 86 c HN 0.580 nan 8.230 nan 0.000 0.537 87 V N 4.303 124.116 119.914 -0.168 0.000 3.001 87 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 87 V C -0.851 175.152 176.094 -0.151 0.000 1.099 87 V CA -0.899 61.324 62.300 -0.130 0.000 0.989 87 V CB 1.694 33.606 31.823 0.148 0.000 1.040 87 V HN 0.889 nan 8.190 nan 0.000 0.434 88 W N 3.797 125.118 121.300 0.034 0.000 2.387 88 W HA 0.326 4.986 4.660 0.000 0.000 0.310 88 W C 0.753 177.233 176.519 -0.064 0.000 1.181 88 W CA -0.252 57.099 57.345 0.010 0.000 1.333 88 W CB 1.043 30.527 29.460 0.040 0.000 1.286 88 W HN 1.037 nan 8.180 nan 0.000 0.455 89 N N 1.340 120.039 118.700 -0.002 0.000 2.461 89 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 89 N C 0.571 176.103 175.510 0.037 0.000 1.134 89 N CA 0.465 53.306 53.050 -0.348 0.000 0.878 89 N CB -0.451 37.817 38.487 -0.364 0.000 0.972 89 N HN 0.253 nan 8.380 nan 0.000 0.456 90 N N 0.246 119.029 118.700 0.137 0.000 2.362 90 N HA 0.014 4.754 4.740 -0.000 0.000 0.204 90 N C -0.554 175.041 175.510 0.140 0.000 1.166 90 N CA 0.075 53.203 53.050 0.130 0.000 0.831 90 N CB 0.203 38.748 38.487 0.096 0.000 1.008 90 N HN 0.185 nan 8.380 nan 0.000 0.472 91 K N -0.664 119.866 120.400 0.217 0.000 2.443 91 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 91 K C -1.040 175.700 176.600 0.233 0.000 0.972 91 K CA -0.602 55.800 56.287 0.192 0.000 0.833 91 K CB 2.048 34.664 32.500 0.193 0.000 1.317 91 K HN -0.165 nan 8.250 nan 0.000 0.441 92 T N 2.835 117.461 114.554 0.121 0.000 2.949 92 T HA 0.343 4.693 4.350 -0.000 0.000 0.300 92 T C -2.476 172.230 174.700 0.010 0.000 0.988 92 T CA -1.169 60.958 62.100 0.045 0.000 0.993 92 T CB 1.544 70.419 68.868 0.012 0.000 0.984 92 T HN 0.338 nan 8.240 nan 0.000 0.442 93 P HA 0.247 nan 4.420 nan 0.000 0.271 93 P C -0.283 177.061 177.300 0.073 0.000 1.233 93 P CA -0.525 62.527 63.100 -0.081 0.000 0.789 93 P CB 0.377 32.017 31.700 -0.101 0.000 0.951 94 H N -0.378 118.718 119.070 0.043 0.000 2.964 94 H HA 0.285 4.841 4.556 -0.000 0.000 0.328 94 H C 0.437 175.933 175.328 0.280 0.000 1.030 94 H CA -0.264 55.900 56.048 0.194 0.000 1.445 94 H CB -0.232 29.692 29.762 0.269 0.000 1.449 94 H HN 0.409 nan 8.280 nan 0.000 0.581 95 A N 4.686 127.763 122.820 0.428 0.000 2.327 95 A HA 0.374 4.694 4.320 -0.000 0.000 0.283 95 A C 0.483 178.277 177.584 0.349 0.000 1.127 95 A CA -0.645 51.626 52.037 0.390 0.000 0.810 95 A CB 0.199 19.455 19.000 0.427 0.000 1.066 95 A HN 0.711 nan 8.150 nan 0.000 0.492 96 I N 1.959 122.670 120.570 0.237 0.000 2.441 96 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 96 I C 1.204 177.283 176.117 -0.065 0.000 1.049 96 I CA 0.025 61.355 61.300 0.051 0.000 1.381 96 I CB 1.567 39.592 38.000 0.041 0.000 1.409 96 I HN 0.798 nan 8.210 nan 0.000 0.523 97 A N 5.306 127.885 122.820 -0.402 0.000 1.993 97 A HA 0.704 5.024 4.320 -0.000 0.000 0.207 97 A C 0.805 178.172 177.584 -0.361 0.000 1.224 97 A CA 0.665 52.272 52.037 -0.717 0.000 0.749 97 A CB 0.294 18.408 19.000 -1.476 0.000 0.884 97 A HN 0.750 nan 8.150 nan 0.000 0.467 98 A N -1.176 121.479 122.820 -0.274 0.000 2.609 98 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 98 A C -1.353 176.155 177.584 -0.127 0.000 1.096 98 A CA -0.257 51.682 52.037 -0.163 0.000 0.684 98 A CB 0.780 19.690 19.000 -0.150 0.000 1.282 98 A HN 0.727 nan 8.150 nan 0.000 0.412 99 I N 0.652 121.174 120.570 -0.080 0.000 2.722 99 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 99 I C -0.550 175.543 176.117 -0.040 0.000 1.161 99 I CA -0.256 61.008 61.300 -0.060 0.000 1.032 99 I CB 2.295 40.279 38.000 -0.028 0.000 1.244 99 I HN 0.927 nan 8.210 nan 0.000 0.421 100 S N 7.181 122.859 115.700 -0.037 0.000 2.526 100 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 100 S C -0.884 173.710 174.600 -0.010 0.000 1.092 100 S CA -0.873 57.312 58.200 -0.024 0.000 0.980 100 S CB 1.984 65.166 63.200 -0.030 0.000 1.048 100 S HN 0.612 nan 8.310 nan 0.000 0.483 101 M N 2.061 121.660 119.600 -0.002 0.000 2.464 101 M HA 0.699 5.178 4.480 -0.000 0.000 0.308 101 M C -0.938 175.364 176.300 0.003 0.000 1.127 101 M CA -0.737 54.568 55.300 0.009 0.000 0.913 101 M CB 2.547 35.156 32.600 0.015 0.000 1.689 101 M HN 0.929 nan 8.290 nan 0.000 0.445 102 A N 3.483 126.307 122.820 0.006 0.000 2.375 102 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 102 A C -0.263 177.324 177.584 0.004 0.000 1.160 102 A CA -0.428 51.610 52.037 0.002 0.000 0.747 102 A CB 0.698 19.697 19.000 -0.002 0.000 1.170 102 A HN 1.083 nan 8.150 nan 0.000 0.458 103 N N 0.000 118.701 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.051 53.050 0.002 0.000 0.885 103 N CB 0.000 38.488 38.487 0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667