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 1lts_1_D 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 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA 0.355 nan 4.420 nan 0.000 0.268 2 P C 0.195 177.504 177.300 0.014 0.000 1.208 2 P CA -0.079 63.032 63.100 0.018 0.000 0.777 2 P CB 0.473 32.191 31.700 0.030 0.000 0.875 3 Q N -0.596 119.209 119.800 0.008 0.000 2.316 3 Q HA 0.098 4.438 4.340 -0.001 0.000 0.235 3 Q C 0.390 176.392 176.000 0.002 0.000 0.863 3 Q CA 0.498 56.304 55.803 0.005 0.000 0.939 3 Q CB 0.650 29.389 28.738 0.002 0.000 1.108 3 Q HN 0.726 nan 8.270 nan 0.000 0.522 4 T N -3.347 111.208 114.554 0.001 0.000 2.901 4 T HA 0.397 4.746 4.350 -0.001 0.000 0.293 4 T C 0.727 175.424 174.700 -0.005 0.000 1.084 4 T CA -0.809 61.289 62.100 -0.005 0.000 1.008 4 T CB 1.428 70.291 68.868 -0.008 0.000 1.170 4 T HN 0.067 nan 8.240 nan 0.000 0.509 5 I N 0.626 121.187 120.570 -0.015 0.000 2.315 5 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 5 I C 2.143 178.247 176.117 -0.021 0.000 1.117 5 I CA 1.539 62.825 61.300 -0.024 0.000 1.404 5 I CB -0.245 37.730 38.000 -0.042 0.000 1.071 5 I HN 0.853 nan 8.210 nan 0.000 0.419 6 T N 0.660 115.203 114.554 -0.020 0.000 2.746 6 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 6 T C 1.613 176.312 174.700 -0.001 0.000 1.039 6 T CA 1.699 63.789 62.100 -0.016 0.000 1.142 6 T CB -0.240 68.616 68.868 -0.020 0.000 0.866 6 T HN 0.492 nan 8.240 nan 0.000 0.444 7 E N 0.715 120.916 120.200 0.002 0.000 2.072 7 E HA -0.038 4.312 4.350 -0.001 0.000 0.191 7 E C 2.204 178.821 176.600 0.028 0.000 0.985 7 E CA 0.681 57.086 56.400 0.009 0.000 0.801 7 E CB -0.276 29.427 29.700 0.006 0.000 0.750 7 E HN 0.322 nan 8.360 nan 0.000 0.452 8 L N 0.609 121.857 121.223 0.041 0.000 2.012 8 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 8 L C 2.533 179.496 176.870 0.154 0.000 1.073 8 L CA 1.267 56.163 54.840 0.094 0.000 0.748 8 L CB -0.243 41.859 42.059 0.071 0.000 0.891 8 L HN 0.292 nan 8.230 nan 0.000 0.431 9 c N -0.453 118.192 118.600 0.075 0.000 2.422 9 c HA -0.106 4.464 4.570 -0.001 0.000 0.279 9 c C 3.066 177.230 174.090 0.123 0.000 1.305 9 c CA 1.168 57.539 56.329 0.071 0.000 1.757 9 c CB -1.011 41.483 42.510 -0.027 0.000 1.962 9 c HN 0.785 nan 8.230 nan 0.000 0.499 10 S N -0.228 115.513 115.700 0.070 0.000 2.603 10 S HA 0.033 4.503 4.470 -0.001 0.000 0.220 10 S C 1.113 175.722 174.600 0.014 0.000 0.967 10 S CA 0.516 58.742 58.200 0.043 0.000 0.920 10 S CB -0.628 62.581 63.200 0.015 0.000 0.773 10 S HN 0.768 nan 8.310 nan 0.000 0.529 11 E N 0.051 120.240 120.200 -0.018 0.000 2.511 11 E HA 0.093 4.443 4.350 -0.001 0.000 0.196 11 E C -0.756 175.612 176.600 -0.388 0.000 1.066 11 E CA 0.362 56.633 56.400 -0.215 0.000 0.871 11 E CB -0.023 29.467 29.700 -0.350 0.000 0.863 11 E HN 0.665 nan 8.360 nan 0.000 0.520 12 Y N 0.117 120.450 120.300 0.055 0.000 2.524 12 Y HA 0.389 4.939 4.550 -0.001 0.000 0.344 12 Y C 0.423 176.388 175.900 0.109 0.000 1.012 12 Y CA -1.257 56.910 58.100 0.111 0.000 1.068 12 Y CB 1.182 39.748 38.460 0.175 0.000 1.249 12 Y HN -0.273 nan 8.280 nan 0.000 0.468 13 R N 0.568 121.232 120.500 0.274 0.000 2.500 13 R HA 0.285 4.624 4.340 -0.001 0.000 0.275 13 R C -0.307 176.146 176.300 0.255 0.000 1.051 13 R CA -0.634 55.581 56.100 0.192 0.000 1.088 13 R CB 0.195 30.578 30.300 0.139 0.000 1.063 13 R HN 0.870 nan 8.270 nan 0.000 0.511 14 N N -0.811 118.002 118.700 0.189 0.000 2.754 14 N HA -0.188 4.552 4.740 -0.001 0.000 0.248 14 N C -0.913 174.734 175.510 0.228 0.000 1.093 14 N CA 1.068 54.242 53.050 0.206 0.000 0.699 14 N CB -0.813 37.815 38.487 0.234 0.000 1.016 14 N HN 0.803 nan 8.380 nan 0.000 0.552 15 T N -2.881 111.754 114.554 0.135 0.000 2.950 15 T HA 0.646 4.995 4.350 -0.001 0.000 0.288 15 T C -0.418 174.298 174.700 0.027 0.000 1.035 15 T CA -0.733 61.372 62.100 0.008 0.000 1.028 15 T CB 2.968 71.786 68.868 -0.084 0.000 1.109 15 T HN 0.213 nan 8.240 nan 0.000 0.514 16 Q N 0.406 120.215 119.800 0.015 0.000 2.391 16 Q HA 0.503 4.842 4.340 -0.001 0.000 0.279 16 Q C -1.745 174.268 176.000 0.021 0.000 1.028 16 Q CA -0.979 54.841 55.803 0.028 0.000 0.836 16 Q CB 2.068 30.859 28.738 0.089 0.000 1.414 16 Q HN 0.670 nan 8.270 nan 0.000 0.397 17 I N 3.241 123.791 120.570 -0.034 0.000 2.365 17 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 17 I C -0.859 175.220 176.117 -0.064 0.000 1.004 17 I CA -0.247 61.032 61.300 -0.034 0.000 1.311 17 I CB 0.559 38.524 38.000 -0.057 0.000 1.401 17 I HN 0.660 nan 8.210 nan 0.000 0.491 18 Y N 3.732 123.965 120.300 -0.112 0.000 2.341 18 Y HA 0.269 4.819 4.550 -0.001 0.000 0.337 18 Y C 0.732 176.555 175.900 -0.128 0.000 1.014 18 Y CA -0.409 57.636 58.100 -0.093 0.000 1.111 18 Y CB 1.717 40.112 38.460 -0.107 0.000 1.194 18 Y HN 0.419 nan 8.280 nan 0.000 0.462 19 T N 5.275 119.821 114.554 -0.014 0.000 2.780 19 T HA 0.264 4.614 4.350 -0.001 0.000 0.294 19 T C 0.952 175.614 174.700 -0.062 0.000 0.949 19 T CA -0.258 61.814 62.100 -0.046 0.000 1.074 19 T CB 0.696 69.534 68.868 -0.050 0.000 0.910 19 T HN 0.464 nan 8.240 nan 0.000 0.501 20 I N 2.247 122.734 120.570 -0.138 0.000 3.132 20 I HA 0.154 4.323 4.170 -0.001 0.000 0.255 20 I C 1.281 177.300 176.117 -0.163 0.000 1.118 20 I CA 0.435 61.584 61.300 -0.252 0.000 1.463 20 I CB -1.162 36.520 38.000 -0.531 0.000 1.356 20 I HN 0.702 nan 8.210 nan 0.000 0.463 21 N N 2.469 121.099 118.700 -0.117 0.000 2.738 21 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 21 N C -0.744 174.749 175.510 -0.029 0.000 1.047 21 N CA 0.805 53.822 53.050 -0.055 0.000 0.707 21 N CB -0.793 37.672 38.487 -0.038 0.000 0.937 21 N HN 0.530 nan 8.380 nan 0.000 0.545 22 D N -1.005 119.384 120.400 -0.017 0.000 2.653 22 D HA 0.325 4.964 4.640 -0.001 0.000 0.258 22 D C -0.891 175.515 176.300 0.177 0.000 1.252 22 D CA -0.549 53.492 54.000 0.069 0.000 0.777 22 D CB 0.865 41.716 40.800 0.086 0.000 1.339 22 D HN 0.372 nan 8.370 nan 0.000 0.422 23 K N 0.875 121.393 120.400 0.198 0.000 2.090 23 K HA 0.552 4.872 4.320 -0.001 0.000 0.250 23 K C 0.084 176.883 176.600 0.331 0.000 1.004 23 K CA -0.676 55.741 56.287 0.216 0.000 0.919 23 K CB 0.935 33.491 32.500 0.093 0.000 1.045 23 K HN 0.363 nan 8.250 nan 0.000 0.471 24 I N 2.623 123.330 120.570 0.228 0.000 2.556 24 I HA -0.084 4.085 4.170 -0.001 0.000 0.284 24 I C 1.167 177.353 176.117 0.115 0.000 1.114 24 I CA -0.329 60.982 61.300 0.018 0.000 1.418 24 I CB 0.807 38.872 38.000 0.109 0.000 1.394 24 I HN 0.679 nan 8.210 nan 0.000 0.552 25 L N 6.129 127.352 121.223 -0.000 0.000 2.102 25 L HA 0.093 4.433 4.340 -0.001 0.000 0.202 25 L C 0.888 177.863 176.870 0.175 0.000 1.076 25 L CA 1.315 56.213 54.840 0.096 0.000 0.761 25 L CB -0.001 42.086 42.059 0.046 0.000 0.921 25 L HN 0.753 nan 8.230 nan 0.000 0.444 26 S N -2.122 113.591 115.700 0.022 0.000 2.569 26 S HA 0.484 4.953 4.470 -0.001 0.000 0.280 26 S C -1.249 173.202 174.600 -0.248 0.000 1.111 26 S CA -0.591 57.560 58.200 -0.082 0.000 0.887 26 S CB 1.390 64.548 63.200 -0.070 0.000 1.095 26 S HN 0.202 nan 8.310 nan 0.000 0.476 27 Y N 0.899 120.833 120.300 -0.609 0.000 2.361 27 Y HA 0.647 5.196 4.550 -0.001 0.000 0.337 27 Y C -1.032 174.667 175.900 -0.335 0.000 0.965 27 Y CA -0.192 57.576 58.100 -0.554 0.000 1.091 27 Y CB 2.057 39.935 38.460 -0.969 0.000 1.182 27 Y HN 0.845 nan 8.280 nan 0.000 0.450 28 T N 6.396 120.565 114.554 -0.642 0.000 2.824 28 T HA 0.304 4.653 4.350 -0.001 0.000 0.282 28 T C -1.435 172.887 174.700 -0.631 0.000 0.993 28 T CA -0.782 61.035 62.100 -0.472 0.000 0.967 28 T CB 1.366 70.072 68.868 -0.271 0.000 0.960 28 T HN 0.687 nan 8.240 nan 0.000 0.441 29 E N 1.827 121.761 120.200 -0.443 0.000 2.224 29 E HA 0.523 4.872 4.350 -0.001 0.000 0.265 29 E C -1.251 175.257 176.600 -0.154 0.000 0.878 29 E CA -0.545 55.658 56.400 -0.327 0.000 0.759 29 E CB 1.386 30.959 29.700 -0.212 0.000 1.164 29 E HN 0.523 nan 8.360 nan 0.000 0.414 30 S N 4.348 119.976 115.700 -0.120 0.000 2.473 30 S HA 0.358 4.828 4.470 -0.001 0.000 0.307 30 S C 0.289 174.861 174.600 -0.047 0.000 1.094 30 S CA -0.685 57.471 58.200 -0.073 0.000 1.070 30 S CB 0.780 63.937 63.200 -0.073 0.000 1.019 30 S HN 0.670 nan 8.310 nan 0.000 0.480 31 M N 3.815 123.396 119.600 -0.031 0.000 2.475 31 M HA 0.572 5.052 4.480 -0.001 0.000 0.283 31 M C 0.375 176.664 176.300 -0.019 0.000 1.165 31 M CA -0.594 54.694 55.300 -0.020 0.000 0.976 31 M CB 0.207 32.800 32.600 -0.012 0.000 1.428 31 M HN 0.484 nan 8.290 nan 0.000 0.495 32 A N 1.785 124.591 122.820 -0.023 0.000 2.488 32 A HA 0.558 4.878 4.320 -0.001 0.000 0.249 32 A C 0.912 178.486 177.584 -0.017 0.000 1.083 32 A CA 0.068 52.093 52.037 -0.020 0.000 0.768 32 A CB -0.341 18.645 19.000 -0.023 0.000 1.017 32 A HN 0.648 nan 8.150 nan 0.000 0.496 33 G N 1.312 110.105 108.800 -0.013 0.000 2.178 33 G HA2 0.288 4.248 3.960 -0.001 0.000 0.244 33 G HA3 0.288 4.248 3.960 -0.001 0.000 0.244 33 G C 0.606 175.499 174.900 -0.011 0.000 1.213 33 G CA 0.557 45.651 45.100 -0.010 0.000 0.912 33 G HN 1.064 nan 8.290 nan 0.000 0.474 34 K N -0.078 120.317 120.400 -0.009 0.000 3.529 34 K HA -0.167 4.152 4.320 -0.001 0.000 0.313 34 K C 0.985 177.579 176.600 -0.010 0.000 1.316 34 K CA 1.494 57.776 56.287 -0.008 0.000 0.988 34 K CB -0.504 31.991 32.500 -0.008 0.000 1.252 34 K HN 0.446 nan 8.250 nan 0.000 0.438 35 R N 1.042 121.534 120.500 -0.015 0.000 2.734 35 R HA 0.116 4.455 4.340 -0.001 0.000 0.395 35 R C -1.066 175.219 176.300 -0.025 0.000 1.096 35 R CA -0.202 55.886 56.100 -0.020 0.000 1.071 35 R CB 0.672 30.956 30.300 -0.025 0.000 1.348 35 R HN 0.156 nan 8.270 nan 0.000 0.600 36 E N 2.431 122.619 120.200 -0.020 0.000 1.932 36 E HA 0.180 4.530 4.350 -0.001 0.000 0.275 36 E C 0.552 177.135 176.600 -0.028 0.000 1.159 36 E CA 0.205 56.591 56.400 -0.024 0.000 0.905 36 E CB 0.391 30.081 29.700 -0.016 0.000 1.059 36 E HN 0.285 nan 8.360 nan 0.000 0.400 37 M N -0.968 118.605 119.600 -0.046 0.000 2.683 37 M HA 0.668 5.148 4.480 -0.001 0.000 0.274 37 M C -1.313 174.927 176.300 -0.100 0.000 1.272 37 M CA -1.253 54.016 55.300 -0.051 0.000 0.833 37 M CB 1.584 34.161 32.600 -0.038 0.000 1.708 37 M HN -0.032 nan 8.290 nan 0.000 0.463 38 V N 1.846 121.693 119.914 -0.112 0.000 2.604 38 V HA 0.638 4.757 4.120 -0.001 0.000 0.305 38 V C -0.696 175.294 176.094 -0.173 0.000 1.043 38 V CA -0.547 61.621 62.300 -0.222 0.000 0.888 38 V CB 2.134 33.844 31.823 -0.189 0.000 0.995 38 V HN 0.717 nan 8.190 nan 0.000 0.429 39 I N 5.673 126.100 120.570 -0.239 0.000 2.465 39 I HA 0.595 4.765 4.170 -0.001 0.000 0.291 39 I C -0.493 175.510 176.117 -0.190 0.000 1.014 39 I CA -0.599 60.607 61.300 -0.157 0.000 1.093 39 I CB 1.852 39.763 38.000 -0.149 0.000 1.267 39 I HN 0.572 nan 8.210 nan 0.000 0.431 40 I N 2.298 122.803 120.570 -0.107 0.000 2.740 40 I HA 0.829 4.999 4.170 -0.001 0.000 0.303 40 I C -0.345 175.656 176.117 -0.194 0.000 1.044 40 I CA -0.385 60.821 61.300 -0.156 0.000 1.064 40 I CB 2.361 40.291 38.000 -0.117 0.000 1.249 40 I HN 0.589 nan 8.210 nan 0.000 0.433 41 T N 0.371 114.740 114.554 -0.308 0.000 2.883 41 T HA 0.711 5.061 4.350 -0.001 0.000 0.296 41 T C -0.948 173.478 174.700 -0.457 0.000 1.117 41 T CA -0.555 61.391 62.100 -0.257 0.000 1.006 41 T CB 1.802 70.598 68.868 -0.120 0.000 1.191 41 T HN 0.457 nan 8.240 nan 0.000 0.508 42 F N 0.686 120.686 119.950 0.084 0.000 2.575 42 F HA 0.522 5.049 4.527 -0.000 0.000 0.330 42 F C 1.829 177.669 175.800 0.068 0.000 1.056 42 F CA -1.377 56.682 58.000 0.098 0.000 0.964 42 F CB 2.058 41.135 39.000 0.129 0.000 1.258 42 F HN 0.832 nan 8.300 nan 0.000 0.484 43 K N -0.859 119.697 120.400 0.258 0.000 2.211 43 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 43 K C 1.541 178.227 176.600 0.142 0.000 1.047 43 K CA 1.881 58.260 56.287 0.153 0.000 0.935 43 K CB -0.522 32.053 32.500 0.125 0.000 0.728 43 K HN 0.623 nan 8.250 nan 0.000 0.452 44 S N 0.218 116.024 115.700 0.178 0.000 2.462 44 S HA -0.068 4.401 4.470 -0.001 0.000 0.243 44 S C 1.712 176.378 174.600 0.110 0.000 1.003 44 S CA 1.011 59.292 58.200 0.135 0.000 0.970 44 S CB -0.769 62.519 63.200 0.146 0.000 0.762 44 S HN 0.754 nan 8.310 nan 0.000 0.510 45 G N 0.235 109.103 108.800 0.113 0.000 2.195 45 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.246 45 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.246 45 G C -0.245 174.674 174.900 0.031 0.000 0.984 45 G CA 0.067 45.201 45.100 0.058 0.000 0.633 45 G HN 0.608 nan 8.290 nan 0.000 0.525 46 E N 1.185 121.435 120.200 0.083 0.000 2.360 46 E HA 0.515 4.865 4.350 -0.001 0.000 0.269 46 E C 0.074 176.566 176.600 -0.180 0.000 1.022 46 E CA 0.657 57.013 56.400 -0.074 0.000 0.887 46 E CB 0.778 30.512 29.700 0.058 0.000 0.990 46 E HN 0.174 nan 8.360 nan 0.000 0.426 47 T N 3.096 117.332 114.554 -0.530 0.000 2.841 47 T HA 0.580 4.930 4.350 -0.001 0.000 0.283 47 T C -1.005 173.189 174.700 -0.844 0.000 1.000 47 T CA -0.597 61.231 62.100 -0.454 0.000 0.977 47 T CB 0.426 69.134 68.868 -0.268 0.000 0.979 47 T HN 0.199 nan 8.240 nan 0.000 0.446 48 F N 1.376 121.308 119.950 -0.029 0.000 2.613 48 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 48 F C 0.083 175.867 175.800 -0.026 0.000 1.075 48 F CA -1.038 56.945 58.000 -0.028 0.000 0.945 48 F CB 2.092 41.092 39.000 0.000 0.000 1.310 48 F HN 0.514 nan 8.300 nan 0.000 0.467 49 Q N -0.129 119.780 119.800 0.182 0.000 2.484 49 Q HA 0.842 5.181 4.340 -0.001 0.000 0.285 49 Q C -2.062 174.009 176.000 0.120 0.000 1.097 49 Q CA -1.169 54.691 55.803 0.095 0.000 0.802 49 Q CB 2.569 31.338 28.738 0.051 0.000 1.444 49 Q HN 0.399 nan 8.270 nan 0.000 0.429 50 V N 2.386 122.343 119.914 0.072 0.000 2.347 50 V HA 0.173 4.293 4.120 -0.001 0.000 0.280 50 V C 0.086 176.217 176.094 0.062 0.000 1.021 50 V CA -0.579 61.770 62.300 0.081 0.000 0.847 50 V CB 0.847 32.701 31.823 0.050 0.000 0.990 50 V HN 0.855 nan 8.190 nan 0.000 0.444 51 E N 4.445 124.705 120.200 0.100 0.000 2.392 51 E HA 0.306 4.655 4.350 -0.001 0.000 0.259 51 E C -0.502 176.136 176.600 0.062 0.000 1.108 51 E CA -0.686 55.767 56.400 0.088 0.000 0.916 51 E CB 1.110 30.888 29.700 0.130 0.000 0.989 51 E HN 0.308 nan 8.360 nan 0.000 0.432 52 V N 3.189 123.139 119.914 0.060 0.000 2.599 52 V HA 0.047 4.166 4.120 -0.001 0.000 0.300 52 V C -1.936 174.223 176.094 0.109 0.000 1.034 52 V CA -1.019 61.309 62.300 0.046 0.000 1.115 52 V CB 0.194 32.035 31.823 0.030 0.000 0.934 52 V HN 0.715 nan 8.190 nan 0.000 0.485 53 P HA 0.341 nan 4.420 nan 0.000 0.265 53 P C 0.278 177.672 177.300 0.157 0.000 1.193 53 P CA 0.622 63.739 63.100 0.029 0.000 0.765 53 P CB 0.597 32.260 31.700 -0.061 0.000 0.823 54 G N 0.548 109.546 108.800 0.330 0.000 2.561 54 G HA2 0.264 4.223 3.960 -0.001 0.000 0.310 54 G HA3 0.264 4.223 3.960 -0.001 0.000 0.310 54 G C 0.568 175.499 174.900 0.053 0.000 1.292 54 G CA -0.280 44.889 45.100 0.114 0.000 0.811 54 G HN 0.210 nan 8.290 nan 0.000 0.482 55 S N 0.339 116.002 115.700 -0.062 0.000 2.371 55 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 55 S C 2.341 176.849 174.600 -0.154 0.000 1.029 55 S CA 1.726 59.879 58.200 -0.078 0.000 0.978 55 S CB -0.211 62.948 63.200 -0.069 0.000 0.833 55 S HN 0.702 nan 8.310 nan 0.000 0.466 56 Q N 1.535 121.158 119.800 -0.296 0.000 2.585 56 Q HA -0.146 4.194 4.340 -0.001 0.000 0.219 56 Q C -0.678 175.059 176.000 -0.438 0.000 0.984 56 Q CA 1.240 56.808 55.803 -0.391 0.000 0.915 56 Q CB -0.936 27.497 28.738 -0.508 0.000 0.967 56 Q HN 0.655 nan 8.270 nan 0.000 0.530 57 H N 0.678 119.689 119.070 -0.099 0.000 2.466 57 H HA 0.501 5.057 4.556 -0.001 0.000 0.338 57 H C 0.162 175.465 175.328 -0.042 0.000 1.091 57 H CA -1.016 54.983 56.048 -0.083 0.000 1.207 57 H CB 1.469 31.191 29.762 -0.067 0.000 1.466 57 H HN 0.238 nan 8.280 nan 0.000 0.493 58 I N -0.886 119.744 120.570 0.101 0.000 2.720 58 I HA 0.122 4.292 4.170 -0.001 0.000 0.287 58 I C 0.928 177.085 176.117 0.066 0.000 1.090 58 I CA -0.479 60.862 61.300 0.068 0.000 1.384 58 I CB 0.969 39.006 38.000 0.062 0.000 1.420 58 I HN 0.552 nan 8.210 nan 0.000 0.575 59 D N 2.381 122.808 120.400 0.045 0.000 2.172 59 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 59 D C 2.165 178.481 176.300 0.026 0.000 0.999 59 D CA 2.227 56.246 54.000 0.031 0.000 0.856 59 D CB 0.095 40.909 40.800 0.025 0.000 0.934 59 D HN 0.809 nan 8.370 nan 0.000 0.453 60 S N -0.633 115.087 115.700 0.033 0.000 2.428 60 S HA -0.108 4.361 4.470 -0.001 0.000 0.230 60 S C 1.863 176.479 174.600 0.027 0.000 1.014 60 S CA 0.493 58.712 58.200 0.031 0.000 0.957 60 S CB -0.293 62.932 63.200 0.042 0.000 0.784 60 S HN 0.333 nan 8.310 nan 0.000 0.499 61 Q N 0.689 120.508 119.800 0.032 0.000 2.297 61 Q HA 0.046 4.385 4.340 -0.001 0.000 0.204 61 Q C 1.741 177.713 176.000 -0.046 0.000 0.962 61 Q CA 0.850 56.661 55.803 0.014 0.000 0.879 61 Q CB -0.117 28.645 28.738 0.039 0.000 0.947 61 Q HN 0.436 nan 8.270 nan 0.000 0.462 62 K N 1.201 121.573 120.400 -0.047 0.000 2.097 62 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 62 K C 1.854 178.427 176.600 -0.045 0.000 1.049 62 K CA 1.328 57.571 56.287 -0.073 0.000 0.933 62 K CB -0.010 32.464 32.500 -0.044 0.000 0.717 62 K HN 0.217 nan 8.250 nan 0.000 0.442 63 K N -0.396 119.993 120.400 -0.020 0.000 2.228 63 K HA 0.106 4.426 4.320 -0.001 0.000 0.202 63 K C 2.021 178.616 176.600 -0.007 0.000 1.051 63 K CA 1.179 57.461 56.287 -0.010 0.000 0.960 63 K CB -0.048 32.452 32.500 0.000 0.000 0.743 63 K HN 0.033 nan 8.250 nan 0.000 0.458 64 A N 1.818 124.635 122.820 -0.005 0.000 1.968 64 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 64 A C 2.097 179.680 177.584 -0.003 0.000 1.169 64 A CA 0.728 52.768 52.037 0.005 0.000 0.638 64 A CB -0.487 18.525 19.000 0.020 0.000 0.812 64 A HN 0.285 nan 8.150 nan 0.000 0.446 65 I N -0.298 120.252 120.570 -0.033 0.000 2.179 65 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 65 I C 2.422 178.528 176.117 -0.018 0.000 1.088 65 I CA 1.201 62.474 61.300 -0.044 0.000 1.357 65 I CB -0.288 37.633 38.000 -0.131 0.000 1.051 65 I HN 0.267 nan 8.210 nan 0.000 0.409 66 E N 0.589 120.778 120.200 -0.019 0.000 2.072 66 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 66 E C 2.149 178.755 176.600 0.010 0.000 0.985 66 E CA 1.016 57.413 56.400 -0.004 0.000 0.801 66 E CB -0.413 29.284 29.700 -0.006 0.000 0.750 66 E HN 0.426 nan 8.360 nan 0.000 0.452 67 R N 0.266 120.772 120.500 0.009 0.000 2.081 67 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 67 R C 2.294 178.607 176.300 0.023 0.000 1.131 67 R CA 1.686 57.795 56.100 0.015 0.000 0.960 67 R CB -0.205 30.102 30.300 0.013 0.000 0.856 67 R HN 0.062 nan 8.270 nan 0.000 0.436 68 M N 1.164 120.778 119.600 0.024 0.000 2.159 68 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 68 M C 1.560 177.890 176.300 0.051 0.000 1.063 68 M CA 1.778 57.098 55.300 0.033 0.000 1.110 68 M CB 0.043 32.663 32.600 0.034 0.000 1.374 68 M HN 0.034 nan 8.290 nan 0.000 0.411 69 K N -0.320 120.111 120.400 0.051 0.000 2.097 69 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 69 K C 1.530 178.185 176.600 0.093 0.000 1.050 69 K CA 1.361 57.696 56.287 0.080 0.000 0.938 69 K CB -0.265 32.270 32.500 0.059 0.000 0.718 69 K HN 0.356 nan 8.250 nan 0.000 0.442 70 D N 0.284 120.719 120.400 0.058 0.000 2.097 70 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 70 D C 1.855 178.178 176.300 0.039 0.000 0.989 70 D CA 1.332 55.358 54.000 0.044 0.000 0.827 70 D CB -0.446 40.370 40.800 0.027 0.000 0.966 70 D HN 0.091 nan 8.370 nan 0.000 0.456 71 T N 1.194 115.772 114.554 0.041 0.000 2.708 71 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 71 T C 2.174 176.909 174.700 0.057 0.000 1.037 71 T CA 0.616 62.739 62.100 0.039 0.000 1.146 71 T CB -0.289 68.600 68.868 0.034 0.000 0.865 71 T HN 0.128 nan 8.240 nan 0.000 0.435 72 L N 0.400 121.677 121.223 0.090 0.000 2.141 72 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 72 L C 2.830 179.769 176.870 0.115 0.000 1.094 72 L CA 1.159 56.080 54.840 0.134 0.000 0.763 72 L CB -0.485 41.683 42.059 0.181 0.000 0.908 72 L HN 0.178 nan 8.230 nan 0.000 0.437 73 R N 0.742 121.268 120.500 0.044 0.000 2.062 73 R HA -0.144 4.196 4.340 -0.001 0.000 0.229 73 R C 2.341 178.576 176.300 -0.109 0.000 1.128 73 R CA 1.359 57.325 56.100 -0.222 0.000 0.960 73 R CB -0.151 30.035 30.300 -0.189 0.000 0.855 73 R HN 0.287 nan 8.270 nan 0.000 0.432 74 I N 0.544 121.092 120.570 -0.036 0.000 2.439 74 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 74 I C 1.397 177.506 176.117 -0.013 0.000 1.139 74 I CA 1.267 62.550 61.300 -0.029 0.000 1.438 74 I CB 0.051 38.041 38.000 -0.015 0.000 1.085 74 I HN 0.228 nan 8.210 nan 0.000 0.427 75 T N 0.156 114.722 114.554 0.020 0.000 2.746 75 T HA -0.274 4.076 4.350 -0.001 0.000 0.267 75 T C 1.627 176.346 174.700 0.031 0.000 1.039 75 T CA 1.985 64.106 62.100 0.035 0.000 1.142 75 T CB -0.519 68.391 68.868 0.071 0.000 0.866 75 T HN 0.515 nan 8.240 nan 0.000 0.444 76 Y N 1.690 121.954 120.300 -0.061 0.000 2.181 76 Y HA -0.042 4.508 4.550 -0.001 0.000 0.288 76 Y C 1.957 177.805 175.900 -0.086 0.000 1.146 76 Y CA 1.135 59.190 58.100 -0.074 0.000 1.164 76 Y CB -0.503 37.880 38.460 -0.128 0.000 0.982 76 Y HN 0.122 nan 8.280 nan 0.000 0.515 77 L N -0.334 120.775 121.223 -0.191 0.000 2.141 77 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 77 L C 2.203 178.948 176.870 -0.207 0.000 1.094 77 L CA 1.750 56.447 54.840 -0.238 0.000 0.763 77 L CB -0.780 41.225 42.059 -0.091 0.000 0.908 77 L HN 0.383 nan 8.230 nan 0.000 0.437 78 T N -4.466 110.005 114.554 -0.139 0.000 3.107 78 T HA 0.074 4.423 4.350 -0.001 0.000 0.249 78 T C 0.649 175.288 174.700 -0.103 0.000 1.096 78 T CA -0.220 61.819 62.100 -0.101 0.000 1.012 78 T CB -0.046 68.787 68.868 -0.058 0.000 0.977 78 T HN 0.327 nan 8.240 nan 0.000 0.527 79 E N 0.975 121.085 120.200 -0.150 0.000 2.539 79 E HA -0.153 4.196 4.350 -0.001 0.000 0.253 79 E C -0.711 175.864 176.600 -0.042 0.000 1.145 79 E CA 0.438 56.768 56.400 -0.117 0.000 0.738 79 E CB -2.076 27.556 29.700 -0.114 0.000 1.308 79 E HN 0.569 nan 8.360 nan 0.000 0.409 80 T N 1.052 115.595 114.554 -0.020 0.000 2.930 80 T HA 0.142 4.492 4.350 -0.001 0.000 0.306 80 T C 0.526 175.249 174.700 0.039 0.000 1.045 80 T CA -0.029 62.075 62.100 0.007 0.000 1.134 80 T CB 0.813 69.686 68.868 0.008 0.000 0.961 80 T HN 0.067 nan 8.240 nan 0.000 0.545 81 K N 2.324 122.746 120.400 0.037 0.000 2.270 81 K HA 0.371 4.691 4.320 -0.001 0.000 0.276 81 K C -0.090 176.539 176.600 0.049 0.000 1.023 81 K CA -0.289 56.030 56.287 0.053 0.000 0.955 81 K CB 0.777 33.294 32.500 0.029 0.000 0.975 81 K HN 0.493 nan 8.250 nan 0.000 0.471 82 I N 2.014 122.623 120.570 0.066 0.000 2.396 82 I HA -0.028 4.141 4.170 -0.001 0.000 0.292 82 I C 1.014 177.114 176.117 -0.028 0.000 0.999 82 I CA -0.028 61.290 61.300 0.031 0.000 1.310 82 I CB 1.500 39.545 38.000 0.076 0.000 1.404 82 I HN 0.751 nan 8.210 nan 0.000 0.496 83 D N 4.818 125.197 120.400 -0.035 0.000 2.165 83 D HA 0.071 4.711 4.640 -0.001 0.000 0.213 83 D C 0.068 176.322 176.300 -0.077 0.000 0.983 83 D CA 1.544 55.515 54.000 -0.049 0.000 0.881 83 D CB 0.488 41.268 40.800 -0.034 0.000 1.028 83 D HN 0.383 nan 8.370 nan 0.000 0.457 84 K N -0.699 119.653 120.400 -0.080 0.000 2.482 84 K HA 0.587 4.906 4.320 -0.001 0.000 0.257 84 K C -1.213 175.312 176.600 -0.124 0.000 0.969 84 K CA -0.755 55.475 56.287 -0.095 0.000 0.842 84 K CB 2.618 35.076 32.500 -0.070 0.000 1.359 84 K HN -0.009 nan 8.250 nan 0.000 0.441 85 L N 1.066 122.194 121.223 -0.158 0.000 2.386 85 L HA 0.477 4.817 4.340 -0.001 0.000 0.271 85 L C -0.916 175.852 176.870 -0.171 0.000 0.993 85 L CA -1.045 53.659 54.840 -0.227 0.000 0.819 85 L CB 2.016 43.795 42.059 -0.467 0.000 1.294 85 L HN 0.695 nan 8.230 nan 0.000 0.414 86 c N 5.031 123.513 118.600 -0.196 0.000 2.273 86 c HA 0.791 5.361 4.570 -0.001 0.000 0.328 86 c C 0.044 173.953 174.090 -0.302 0.000 1.275 86 c CA -0.425 55.780 56.329 -0.206 0.000 1.704 86 c CB 0.028 42.399 42.510 -0.231 0.000 2.326 86 c HN 0.597 nan 8.230 nan 0.000 0.517 87 V N 4.211 123.994 119.914 -0.218 0.000 2.914 87 V HA 0.686 4.806 4.120 -0.001 0.000 0.314 87 V C -0.763 175.217 176.094 -0.189 0.000 1.084 87 V CA -0.889 61.296 62.300 -0.192 0.000 0.963 87 V CB 1.629 33.474 31.823 0.036 0.000 1.025 87 V HN 0.914 nan 8.190 nan 0.000 0.432 88 W N 3.801 125.145 121.300 0.074 0.000 2.345 88 W HA 0.342 5.001 4.660 -0.001 0.000 0.308 88 W C 0.537 177.117 176.519 0.101 0.000 1.273 88 W CA -0.105 57.283 57.345 0.071 0.000 1.243 88 W CB 1.198 30.683 29.460 0.043 0.000 1.260 88 W HN 1.020 nan 8.180 nan 0.000 0.509 89 N N 1.276 120.141 118.700 0.275 0.000 2.235 89 N HA -0.133 4.607 4.740 -0.001 0.000 0.209 89 N C 0.448 176.061 175.510 0.171 0.000 1.122 89 N CA -0.036 53.146 53.050 0.219 0.000 0.845 89 N CB -0.633 37.976 38.487 0.202 0.000 1.004 89 N HN 0.260 nan 8.380 nan 0.000 0.499 90 N N 0.564 119.372 118.700 0.180 0.000 2.463 90 N HA -0.087 4.653 4.740 -0.001 0.000 0.181 90 N C 0.117 175.680 175.510 0.088 0.000 1.078 90 N CA 0.537 53.658 53.050 0.118 0.000 0.902 90 N CB 0.064 38.611 38.487 0.100 0.000 0.970 90 N HN 0.529 nan 8.380 nan 0.000 0.451 91 K N -1.418 119.044 120.400 0.103 0.000 2.400 91 K HA 0.576 4.895 4.320 -0.001 0.000 0.246 91 K C -1.228 175.409 176.600 0.062 0.000 0.995 91 K CA -0.738 55.589 56.287 0.067 0.000 0.840 91 K CB 1.323 33.855 32.500 0.054 0.000 1.293 91 K HN -0.218 nan 8.250 nan 0.000 0.445 92 T N 2.518 117.091 114.554 0.031 0.000 2.812 92 T HA 0.371 4.720 4.350 -0.001 0.000 0.282 92 T C -2.510 172.184 174.700 -0.009 0.000 0.990 92 T CA -1.233 60.870 62.100 0.005 0.000 0.960 92 T CB 1.380 70.244 68.868 -0.006 0.000 0.948 92 T HN 0.481 nan 8.240 nan 0.000 0.438 93 P HA 0.170 nan 4.420 nan 0.000 0.269 93 P C -0.017 177.291 177.300 0.014 0.000 1.215 93 P CA -0.426 62.637 63.100 -0.062 0.000 0.780 93 P CB 0.313 31.957 31.700 -0.094 0.000 0.898 94 N N -0.133 118.578 118.700 0.018 0.000 2.353 94 N HA 0.108 4.848 4.740 -0.001 0.000 0.248 94 N C 0.009 175.682 175.510 0.272 0.000 1.240 94 N CA 0.190 53.347 53.050 0.179 0.000 0.862 94 N CB 0.217 38.861 38.487 0.261 0.000 1.086 94 N HN 0.313 nan 8.380 nan 0.000 0.453 95 S N 1.811 117.689 115.700 0.298 0.000 2.462 95 S HA 0.381 4.850 4.470 -0.001 0.000 0.294 95 S C -0.201 174.576 174.600 0.295 0.000 1.144 95 S CA -0.838 57.559 58.200 0.328 0.000 1.088 95 S CB 0.316 63.746 63.200 0.384 0.000 1.009 95 S HN 0.321 nan 8.310 nan 0.000 0.484 96 I N 4.511 125.196 120.570 0.192 0.000 2.441 96 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 96 I C 1.098 177.189 176.117 -0.043 0.000 1.049 96 I CA -0.206 61.096 61.300 0.004 0.000 1.381 96 I CB 1.322 39.321 38.000 -0.001 0.000 1.409 96 I HN 0.861 nan 8.210 nan 0.000 0.523 97 A N 5.204 127.766 122.820 -0.431 0.000 2.035 97 A HA 0.740 5.060 4.320 -0.001 0.000 0.208 97 A C 0.776 178.165 177.584 -0.325 0.000 1.206 97 A CA 0.676 52.299 52.037 -0.690 0.000 0.773 97 A CB 0.292 18.366 19.000 -1.544 0.000 0.878 97 A HN 0.753 nan 8.150 nan 0.000 0.469 98 A N -0.994 121.667 122.820 -0.264 0.000 2.604 98 A HA 0.667 4.987 4.320 -0.001 0.000 0.295 98 A C -1.356 176.148 177.584 -0.133 0.000 1.067 98 A CA -0.233 51.710 52.037 -0.157 0.000 0.683 98 A CB 0.699 19.612 19.000 -0.146 0.000 1.281 98 A HN 0.665 nan 8.150 nan 0.000 0.407 99 I N 1.176 121.695 120.570 -0.084 0.000 2.686 99 I HA 0.708 4.878 4.170 -0.001 0.000 0.295 99 I C -0.393 175.695 176.117 -0.048 0.000 1.114 99 I CA -0.307 60.952 61.300 -0.069 0.000 1.038 99 I CB 2.250 40.229 38.000 -0.035 0.000 1.238 99 I HN 0.945 nan 8.210 nan 0.000 0.420 100 S N 6.976 122.648 115.700 -0.046 0.000 2.548 100 S HA 0.804 5.273 4.470 -0.001 0.000 0.286 100 S C -0.917 173.670 174.600 -0.023 0.000 1.098 100 S CA -0.880 57.301 58.200 -0.031 0.000 0.930 100 S CB 2.111 65.290 63.200 -0.034 0.000 1.070 100 S HN 0.622 nan 8.310 nan 0.000 0.480 101 M N 2.124 121.717 119.600 -0.013 0.000 2.457 101 M HA 0.554 5.033 4.480 -0.001 0.000 0.300 101 M C -1.059 175.237 176.300 -0.008 0.000 1.141 101 M CA -0.552 54.745 55.300 -0.006 0.000 0.901 101 M CB 2.717 35.319 32.600 0.003 0.000 1.687 101 M HN 0.911 nan 8.290 nan 0.000 0.449 102 K N 0.955 121.350 120.400 -0.008 0.000 2.469 102 K HA 0.691 5.011 4.320 -0.001 0.000 0.254 102 K C -1.623 174.974 176.600 -0.005 0.000 0.939 102 K CA -0.854 55.428 56.287 -0.007 0.000 0.812 102 K CB 2.305 34.799 32.500 -0.010 0.000 1.301 102 K HN 0.625 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 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