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 3n1s_1_I DATA FIRST_RESID 2 DATA SEQUENCE AEETIFSKII RREIPSDIVY QDDLVTAFRD ISPQAPTHIL IIPNILIPTV DATA SEQUENCE NDVSAEHEQA LGRMITVAAX IAEQEGIAED GYRLIMNTNR HGGQEVYHIH DATA SEQUENCE MHLLGGRPLG PMLAH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 E N 1.767 121.967 120.200 0.001 0.000 2.480 3 E HA 0.047 4.397 4.350 0.001 0.000 0.258 3 E C -0.052 176.563 176.600 0.024 0.000 0.984 3 E CA 0.396 56.800 56.400 0.007 0.000 0.930 3 E CB 0.639 30.338 29.700 -0.003 0.000 0.936 3 E HN 0.595 nan 8.360 nan 0.000 0.466 4 E N 1.379 121.596 120.200 0.030 0.000 2.398 4 E HA 0.068 4.418 4.350 0.001 0.000 0.263 4 E C -0.127 176.503 176.600 0.049 0.000 1.046 4 E CA 0.434 56.866 56.400 0.054 0.000 0.908 4 E CB 0.862 30.595 29.700 0.054 0.000 0.963 4 E HN 0.263 nan 8.360 nan 0.000 0.431 5 T N 1.675 116.273 114.554 0.072 0.000 2.948 5 T HA 0.208 4.558 4.350 0.001 0.000 0.285 5 T C 1.288 176.003 174.700 0.026 0.000 1.019 5 T CA -0.644 61.459 62.100 0.005 0.000 1.013 5 T CB 0.900 69.749 68.868 -0.031 0.000 1.117 5 T HN 0.480 nan 8.240 nan 0.000 0.533 6 I N 1.058 121.615 120.570 -0.021 0.000 2.423 6 I HA -0.118 4.053 4.170 0.001 0.000 0.254 6 I C 1.630 177.858 176.117 0.184 0.000 1.151 6 I CA 1.488 62.819 61.300 0.052 0.000 1.421 6 I CB -0.114 37.909 38.000 0.038 0.000 1.079 6 I HN 0.701 nan 8.210 nan 0.000 0.431 7 F N -0.091 119.847 119.950 -0.019 0.000 2.202 7 F HA -0.260 4.268 4.527 0.001 0.000 0.301 7 F C 2.634 178.419 175.800 -0.024 0.000 1.082 7 F CA 0.670 58.636 58.000 -0.056 0.000 1.313 7 F CB -0.355 38.524 39.000 -0.202 0.000 1.024 7 F HN 0.104 nan 8.300 nan 0.000 0.495 8 S N 0.277 116.123 115.700 0.243 0.000 2.368 8 S HA -0.186 4.284 4.470 0.001 0.000 0.225 8 S C 1.724 176.382 174.600 0.096 0.000 1.030 8 S CA 1.183 59.492 58.200 0.182 0.000 0.999 8 S CB -0.219 63.078 63.200 0.163 0.000 0.844 8 S HN 0.367 nan 8.310 nan 0.000 0.459 9 K N 0.638 121.078 120.400 0.066 0.000 2.155 9 K HA 0.090 4.411 4.320 0.001 0.000 0.203 9 K C 1.894 178.482 176.600 -0.020 0.000 1.052 9 K CA 0.882 57.181 56.287 0.019 0.000 0.948 9 K CB -0.230 32.275 32.500 0.008 0.000 0.728 9 K HN 0.337 nan 8.250 nan 0.000 0.448 10 I N 0.914 121.455 120.570 -0.048 0.000 2.163 10 I HA -0.263 3.907 4.170 0.001 0.000 0.240 10 I C 2.181 178.247 176.117 -0.085 0.000 1.081 10 I CA 1.216 62.422 61.300 -0.156 0.000 1.353 10 I CB -0.245 37.520 38.000 -0.391 0.000 1.054 10 I HN 0.064 nan 8.210 nan 0.000 0.407 11 I N 0.452 121.016 120.570 -0.009 0.000 2.151 11 I HA -0.298 3.873 4.170 0.001 0.000 0.243 11 I C 2.157 178.285 176.117 0.019 0.000 1.080 11 I CA 1.590 62.909 61.300 0.031 0.000 1.339 11 I CB -0.335 37.715 38.000 0.083 0.000 1.039 11 I HN 0.144 nan 8.210 nan 0.000 0.409 12 R N 0.787 121.299 120.500 0.020 0.000 2.356 12 R HA 0.172 4.512 4.340 0.001 0.000 0.234 12 R C -0.037 176.260 176.300 -0.005 0.000 0.929 12 R CA -0.079 56.029 56.100 0.014 0.000 1.084 12 R CB 0.103 30.419 30.300 0.026 0.000 1.105 12 R HN 0.286 nan 8.270 nan 0.000 0.515 13 R N 0.046 120.533 120.500 -0.022 0.000 3.525 13 R HA -0.220 4.120 4.340 0.001 0.000 0.276 13 R C -0.098 176.184 176.300 -0.029 0.000 1.116 13 R CA 0.832 56.911 56.100 -0.035 0.000 0.745 13 R CB -1.798 28.484 30.300 -0.030 0.000 1.185 13 R HN 0.456 nan 8.270 nan 0.000 0.454 14 E N 0.452 120.637 120.200 -0.025 0.000 2.385 14 E HA 0.077 4.428 4.350 0.001 0.000 0.194 14 E C 1.142 177.726 176.600 -0.027 0.000 1.013 14 E CA 0.931 57.319 56.400 -0.019 0.000 0.866 14 E CB 0.212 29.907 29.700 -0.008 0.000 0.832 14 E HN 0.570 nan 8.360 nan 0.000 0.500 15 I N -2.463 118.082 120.570 -0.043 0.000 2.934 15 I HA 0.542 4.713 4.170 0.001 0.000 0.306 15 I C -2.791 173.285 176.117 -0.069 0.000 1.110 15 I CA -3.126 58.144 61.300 -0.050 0.000 1.019 15 I CB 1.649 39.617 38.000 -0.052 0.000 1.227 15 I HN -0.347 nan 8.210 nan 0.000 0.434 16 P HA 0.250 nan 4.420 nan 0.000 0.269 16 P C -0.866 176.370 177.300 -0.106 0.000 1.209 16 P CA 0.040 63.097 63.100 -0.071 0.000 0.776 16 P CB 0.750 32.417 31.700 -0.056 0.000 0.876 17 S N -0.120 115.515 115.700 -0.108 0.000 2.611 17 S HA 0.493 4.964 4.470 0.001 0.000 0.268 17 S C -1.729 172.812 174.600 -0.098 0.000 1.156 17 S CA -0.843 57.268 58.200 -0.149 0.000 0.817 17 S CB 1.532 64.600 63.200 -0.221 0.000 1.122 17 S HN 0.317 nan 8.310 nan 0.000 0.466 18 D N 0.809 121.155 120.400 -0.090 0.000 2.432 18 D HA 0.432 5.073 4.640 0.001 0.000 0.265 18 D C -0.865 175.435 176.300 -0.001 0.000 1.160 18 D CA -0.384 53.594 54.000 -0.037 0.000 0.911 18 D CB 0.132 40.920 40.800 -0.019 0.000 1.052 18 D HN 0.599 nan 8.370 nan 0.000 0.508 19 I N 3.149 123.718 120.570 -0.002 0.000 2.452 19 I HA 0.002 4.172 4.170 0.001 0.000 0.287 19 I C 1.863 178.012 176.117 0.054 0.000 1.079 19 I CA -0.337 60.995 61.300 0.054 0.000 1.387 19 I CB 1.613 39.628 38.000 0.026 0.000 1.404 19 I HN 0.302 nan 8.210 nan 0.000 0.522 20 V N 5.184 125.152 119.914 0.090 0.000 3.052 20 V HA 0.084 4.204 4.120 0.001 0.000 0.254 20 V C 0.028 176.198 176.094 0.128 0.000 1.100 20 V CA 0.617 62.964 62.300 0.078 0.000 1.112 20 V CB -0.658 31.203 31.823 0.063 0.000 0.738 20 V HN 0.698 nan 8.190 nan 0.000 0.469 21 Y N 0.302 120.596 120.300 -0.010 0.000 2.480 21 Y HA 0.635 5.185 4.550 0.001 0.000 0.329 21 Y C -0.948 174.947 175.900 -0.008 0.000 1.127 21 Y CA -0.755 57.335 58.100 -0.016 0.000 1.037 21 Y CB 1.623 40.064 38.460 -0.033 0.000 1.320 21 Y HN 0.281 nan 8.280 nan 0.000 0.446 22 Q N 4.734 124.235 119.800 -0.497 0.000 2.284 22 Q HA 0.415 4.756 4.340 0.001 0.000 0.269 22 Q C -2.024 173.728 176.000 -0.414 0.000 1.026 22 Q CA -0.647 55.004 55.803 -0.253 0.000 0.831 22 Q CB 2.053 30.730 28.738 -0.102 0.000 1.322 22 Q HN 0.836 nan 8.270 nan 0.000 0.419 23 D N 0.869 121.187 120.400 -0.137 0.000 2.904 23 D HA 0.240 4.880 4.640 0.001 0.000 0.290 23 D C -0.015 176.297 176.300 0.020 0.000 1.180 23 D CA -0.307 53.653 54.000 -0.068 0.000 1.065 23 D CB 0.248 41.066 40.800 0.030 0.000 1.386 23 D HN 0.377 nan 8.370 nan 0.000 0.599 24 D N -0.929 119.493 120.400 0.036 0.000 2.221 24 D HA -0.023 4.617 4.640 0.001 0.000 0.204 24 D C 1.582 177.921 176.300 0.065 0.000 0.982 24 D CA 1.084 55.110 54.000 0.042 0.000 0.857 24 D CB 0.206 41.030 40.800 0.040 0.000 0.934 24 D HN 0.323 nan 8.370 nan 0.000 0.475 25 L N -0.640 120.636 121.223 0.088 0.000 2.577 25 L HA 0.164 4.504 4.340 0.001 0.000 0.225 25 L C 0.574 177.508 176.870 0.107 0.000 1.053 25 L CA -0.035 54.862 54.840 0.095 0.000 0.866 25 L CB 0.797 42.910 42.059 0.091 0.000 1.132 25 L HN -0.138 nan 8.230 nan 0.000 0.486 26 V N -3.893 116.101 119.914 0.133 0.000 3.078 26 V HA 0.707 4.828 4.120 0.001 0.000 0.311 26 V C -0.744 175.445 176.094 0.158 0.000 1.138 26 V CA -0.302 62.074 62.300 0.127 0.000 1.007 26 V CB 2.003 33.880 31.823 0.090 0.000 1.045 26 V HN -0.054 nan 8.190 nan 0.000 0.432 27 T N 2.349 116.960 114.554 0.096 0.000 2.893 27 T HA 0.895 5.245 4.350 0.001 0.000 0.293 27 T C -0.347 174.347 174.700 -0.011 0.000 1.027 27 T CA 0.028 62.183 62.100 0.092 0.000 0.988 27 T CB 1.569 70.489 68.868 0.086 0.000 1.043 27 T HN 1.535 nan 8.240 nan 0.000 0.461 28 A N 2.834 125.671 122.820 0.028 0.000 2.386 28 A HA 1.001 5.322 4.320 0.001 0.000 0.311 28 A C -1.207 176.340 177.584 -0.062 0.000 1.068 28 A CA -0.869 51.074 52.037 -0.157 0.000 0.743 28 A CB 0.880 19.831 19.000 -0.081 0.000 1.258 28 A HN 0.881 nan 8.150 nan 0.000 0.429 29 F N -1.049 118.811 119.950 -0.150 0.000 2.713 29 F HA 0.717 5.244 4.527 0.001 0.000 0.311 29 F C -0.370 175.342 175.800 -0.146 0.000 1.141 29 F CA -1.252 56.663 58.000 -0.140 0.000 0.939 29 F CB 1.069 39.965 39.000 -0.174 0.000 1.325 29 F HN 0.561 nan 8.300 nan 0.000 0.453 30 R N 1.225 121.814 120.500 0.148 0.000 2.594 30 R HA 0.135 4.476 4.340 0.001 0.000 0.272 30 R C -0.472 175.860 176.300 0.053 0.000 1.074 30 R CA -0.516 55.611 56.100 0.045 0.000 1.105 30 R CB 0.346 30.671 30.300 0.042 0.000 1.008 30 R HN 0.668 nan 8.270 nan 0.000 0.472 31 D N 2.026 122.350 120.400 -0.126 0.000 2.382 31 D HA -0.049 4.591 4.640 0.001 0.000 0.245 31 D C 0.986 177.238 176.300 -0.081 0.000 1.120 31 D CA 0.101 53.979 54.000 -0.204 0.000 0.890 31 D CB 0.998 41.359 40.800 -0.731 0.000 1.201 31 D HN 0.473 nan 8.370 nan 0.000 0.433 32 I N 2.023 122.584 120.570 -0.014 0.000 2.493 32 I HA -0.173 3.998 4.170 0.001 0.000 0.254 32 I C 0.917 177.036 176.117 0.002 0.000 1.160 32 I CA 0.903 62.206 61.300 0.007 0.000 1.445 32 I CB 0.244 38.263 38.000 0.031 0.000 1.086 32 I HN 0.104 nan 8.210 nan 0.000 0.433 33 S N 2.085 117.778 115.700 -0.010 0.000 2.112 33 S HA 0.386 4.856 4.470 0.001 0.000 0.151 33 S C -2.447 172.180 174.600 0.045 0.000 1.723 33 S CA -1.513 56.703 58.200 0.026 0.000 1.263 33 S CB 0.274 63.504 63.200 0.051 0.000 1.194 33 S HN 0.052 nan 8.310 nan 0.000 0.419 34 P HA 0.170 nan 4.420 nan 0.000 0.268 34 P C -0.175 177.290 177.300 0.275 0.000 1.204 34 P CA 0.017 63.227 63.100 0.183 0.000 0.768 34 P CB 0.629 32.403 31.700 0.123 0.000 0.842 35 Q N 0.725 120.802 119.800 0.461 0.000 2.247 35 Q HA 0.430 4.771 4.340 0.001 0.000 0.211 35 Q C 0.281 176.314 176.000 0.055 0.000 0.861 35 Q CA -0.025 55.876 55.803 0.162 0.000 0.949 35 Q CB 0.760 29.546 28.738 0.079 0.000 1.115 35 Q HN 0.586 nan 8.270 nan 0.000 0.507 36 A N 0.104 122.970 122.820 0.076 0.000 2.609 36 A HA 0.476 4.796 4.320 0.001 0.000 0.291 36 A C -2.440 175.185 177.584 0.068 0.000 1.096 36 A CA -1.165 50.893 52.037 0.036 0.000 0.684 36 A CB 0.721 19.709 19.000 -0.020 0.000 1.282 36 A HN -0.184 nan 8.150 nan 0.000 0.412 37 P HA -0.045 nan 4.420 nan 0.000 0.216 37 P C 0.471 177.803 177.300 0.054 0.000 1.150 37 P CA 1.589 64.717 63.100 0.046 0.000 0.843 37 P CB 0.151 31.870 31.700 0.031 0.000 0.787 38 T N -0.300 114.286 114.554 0.053 0.000 2.758 38 T HA 0.277 4.627 4.350 0.001 0.000 0.285 38 T C -0.762 174.006 174.700 0.114 0.000 0.981 38 T CA -0.278 61.856 62.100 0.058 0.000 0.965 38 T CB 0.139 69.016 68.868 0.016 0.000 0.927 38 T HN 0.111 nan 8.240 nan 0.000 0.448 39 H N 3.636 122.715 119.070 0.015 0.000 3.162 39 H HA 0.520 5.077 4.556 0.001 0.000 0.309 39 H C -1.216 174.114 175.328 0.004 0.000 1.156 39 H CA -0.607 55.462 56.048 0.034 0.000 1.586 39 H CB 0.333 30.132 29.762 0.061 0.000 1.740 39 H HN 0.478 nan 8.280 nan 0.000 0.525 40 I N 5.672 126.368 120.570 0.209 0.000 2.545 40 I HA 0.239 4.410 4.170 0.001 0.000 0.292 40 I C -0.644 175.418 176.117 -0.091 0.000 1.040 40 I CA -0.850 60.443 61.300 -0.012 0.000 1.068 40 I CB 2.313 40.281 38.000 -0.054 0.000 1.251 40 I HN 0.390 nan 8.210 nan 0.000 0.424 41 L N 6.739 127.748 121.223 -0.356 0.000 2.289 41 L HA 0.558 4.899 4.340 0.001 0.000 0.285 41 L C -0.669 175.875 176.870 -0.543 0.000 1.049 41 L CA -0.573 53.960 54.840 -0.512 0.000 0.804 41 L CB 1.299 42.834 42.059 -0.873 0.000 1.195 41 L HN 0.431 nan 8.230 nan 0.000 0.428 42 I N 5.026 125.399 120.570 -0.329 0.000 2.382 42 I HA 0.443 4.614 4.170 0.001 0.000 0.286 42 I C -0.283 175.733 176.117 -0.169 0.000 1.002 42 I CA -0.365 60.789 61.300 -0.243 0.000 1.135 42 I CB 1.713 39.619 38.000 -0.156 0.000 1.288 42 I HN 0.496 nan 8.210 nan 0.000 0.448 43 I N 5.506 125.973 120.570 -0.173 0.000 2.647 43 I HA 0.707 4.877 4.170 0.001 0.000 0.295 43 I C -2.791 173.350 176.117 0.040 0.000 1.078 43 I CA -2.409 58.849 61.300 -0.071 0.000 1.048 43 I CB 2.667 40.513 38.000 -0.256 0.000 1.239 43 I HN 0.198 nan 8.210 nan 0.000 0.421 44 P HA 0.192 nan 4.420 nan 0.000 0.275 44 P C -0.550 176.897 177.300 0.245 0.000 1.228 44 P CA 0.000 63.197 63.100 0.162 0.000 0.786 44 P CB 0.905 32.681 31.700 0.127 0.000 0.927 45 N N 1.029 119.831 118.700 0.169 0.000 2.244 45 N HA -0.038 4.703 4.740 0.001 0.000 0.183 45 N C 0.630 176.255 175.510 0.191 0.000 1.016 45 N CA 0.346 53.499 53.050 0.170 0.000 0.866 45 N CB -0.085 38.470 38.487 0.113 0.000 0.980 45 N HN 0.387 nan 8.380 nan 0.000 0.430 46 I N 2.088 122.740 120.570 0.137 0.000 2.474 46 I HA 0.051 4.221 4.170 0.001 0.000 0.287 46 I C 0.123 176.199 176.117 -0.068 0.000 1.048 46 I CA -0.675 60.663 61.300 0.064 0.000 1.383 46 I CB 0.744 38.782 38.000 0.064 0.000 1.412 46 I HN 0.062 nan 8.210 nan 0.000 0.531 47 L N 8.795 129.923 121.223 -0.158 0.000 2.433 47 L HA 0.281 4.621 4.340 0.001 0.000 0.275 47 L C -0.428 176.234 176.870 -0.348 0.000 1.128 47 L CA 0.731 55.283 54.840 -0.480 0.000 0.875 47 L CB -0.313 41.606 42.059 -0.234 0.000 1.171 47 L HN 0.342 nan 8.230 nan 0.000 0.463 48 I N 8.294 128.603 120.570 -0.434 0.000 2.448 48 I HA 0.327 4.498 4.170 0.001 0.000 0.281 48 I C -1.556 174.465 176.117 -0.160 0.000 1.027 48 I CA -1.447 59.698 61.300 -0.259 0.000 1.111 48 I CB 1.823 39.630 38.000 -0.321 0.000 1.236 48 I HN 0.485 nan 8.210 nan 0.000 0.452 49 P HA -0.068 nan 4.420 nan 0.000 0.217 49 P C 0.497 177.861 177.300 0.106 0.000 1.151 49 P CA 1.385 64.517 63.100 0.055 0.000 0.828 49 P CB 0.115 31.872 31.700 0.095 0.000 0.788 50 T N -5.183 109.413 114.554 0.070 0.000 2.865 50 T HA 0.369 4.719 4.350 0.001 0.000 0.294 50 T C 0.947 175.656 174.700 0.015 0.000 1.119 50 T CA -0.707 61.426 62.100 0.055 0.000 1.007 50 T CB 1.387 70.321 68.868 0.110 0.000 1.225 50 T HN -0.266 nan 8.240 nan 0.000 0.515 51 V N 1.710 121.626 119.914 0.004 0.000 2.720 51 V HA -0.131 3.990 4.120 0.001 0.000 0.256 51 V C 2.354 178.459 176.094 0.018 0.000 1.082 51 V CA 2.060 64.362 62.300 0.002 0.000 1.101 51 V CB -1.404 30.416 31.823 -0.004 0.000 0.693 51 V HN 0.871 nan 8.190 nan 0.000 0.479 52 N N 0.240 118.955 118.700 0.025 0.000 2.443 52 N HA -0.139 4.602 4.740 0.001 0.000 0.184 52 N C 0.956 176.487 175.510 0.035 0.000 1.037 52 N CA 1.086 54.153 53.050 0.029 0.000 0.896 52 N CB -0.036 38.468 38.487 0.029 0.000 0.959 52 N HN 0.520 nan 8.380 nan 0.000 0.442 53 D N 0.578 120.998 120.400 0.033 0.000 2.340 53 D HA 0.014 4.655 4.640 0.001 0.000 0.217 53 D C 0.455 176.802 176.300 0.078 0.000 1.081 53 D CA 0.092 54.118 54.000 0.043 0.000 0.842 53 D CB 0.309 41.122 40.800 0.021 0.000 0.934 53 D HN 0.112 nan 8.370 nan 0.000 0.511 54 V N -0.116 119.848 119.914 0.083 0.000 3.003 54 V HA 0.568 4.689 4.120 0.001 0.000 0.305 54 V C 0.397 176.635 176.094 0.240 0.000 1.078 54 V CA -0.548 61.875 62.300 0.205 0.000 1.083 54 V CB 1.442 33.339 31.823 0.124 0.000 1.039 54 V HN 0.124 nan 8.190 nan 0.000 0.481 55 S N 1.868 117.765 115.700 0.329 0.000 2.776 55 S HA 0.794 5.264 4.470 0.001 0.000 0.292 55 S C 0.906 175.488 174.600 -0.031 0.000 1.187 55 S CA -0.280 57.956 58.200 0.059 0.000 0.834 55 S CB 1.075 64.262 63.200 -0.022 0.000 1.199 55 S HN 1.811 nan 8.310 nan 0.000 0.514 56 A N 1.084 123.871 122.820 -0.055 0.000 1.948 56 A HA -0.148 4.173 4.320 0.001 0.000 0.220 56 A C 2.004 179.535 177.584 -0.088 0.000 1.177 56 A CA 2.052 54.060 52.037 -0.048 0.000 0.636 56 A CB -1.477 17.500 19.000 -0.039 0.000 0.815 56 A HN 1.004 nan 8.150 nan 0.000 0.449 57 E N -1.105 118.976 120.200 -0.200 0.000 2.333 57 E HA -0.225 4.125 4.350 0.001 0.000 0.198 57 E C 1.061 177.542 176.600 -0.198 0.000 1.007 57 E CA 1.260 57.528 56.400 -0.220 0.000 0.845 57 E CB -0.469 29.064 29.700 -0.279 0.000 0.766 57 E HN 0.773 nan 8.360 nan 0.000 0.507 58 H N 0.590 119.670 119.070 0.016 0.000 2.539 58 H HA 0.178 4.734 4.556 0.001 0.000 0.269 58 H C 1.149 176.489 175.328 0.021 0.000 0.980 58 H CA 0.440 56.501 56.048 0.021 0.000 1.152 58 H CB 0.300 30.075 29.762 0.021 0.000 1.407 58 H HN 0.388 nan 8.280 nan 0.000 0.564 59 E N 1.091 121.347 120.200 0.094 0.000 2.118 59 E HA -0.202 4.149 4.350 0.001 0.000 0.195 59 E C 2.000 178.635 176.600 0.058 0.000 0.992 59 E CA 0.756 57.196 56.400 0.067 0.000 0.804 59 E CB 0.137 29.859 29.700 0.036 0.000 0.741 59 E HN 0.448 nan 8.360 nan 0.000 0.458 60 Q N 0.190 120.022 119.800 0.053 0.000 2.079 60 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 60 Q C 2.144 178.178 176.000 0.057 0.000 0.974 60 Q CA 1.242 57.073 55.803 0.047 0.000 0.840 60 Q CB -0.054 28.708 28.738 0.040 0.000 0.898 60 Q HN 0.240 nan 8.270 nan 0.000 0.430 61 A N 0.583 123.449 122.820 0.078 0.000 1.930 61 A HA -0.138 4.183 4.320 0.001 0.000 0.217 61 A C 2.013 179.633 177.584 0.061 0.000 1.175 61 A CA 0.978 53.062 52.037 0.078 0.000 0.627 61 A CB -0.582 18.480 19.000 0.102 0.000 0.815 61 A HN 0.406 nan 8.150 nan 0.000 0.443 62 L N -0.780 120.483 121.223 0.066 0.000 2.056 62 L HA -0.098 4.243 4.340 0.001 0.000 0.207 62 L C 2.815 179.702 176.870 0.028 0.000 1.078 62 L CA 1.095 55.962 54.840 0.046 0.000 0.749 62 L CB -0.739 41.353 42.059 0.055 0.000 0.901 62 L HN 0.476 nan 8.230 nan 0.000 0.433 63 G N -0.329 108.489 108.800 0.030 0.000 2.408 63 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 63 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 63 G C 1.691 176.594 174.900 0.006 0.000 1.150 63 G CA 0.545 45.655 45.100 0.017 0.000 0.776 63 G HN 0.167 nan 8.290 nan 0.000 0.542 64 R N 0.220 120.728 120.500 0.012 0.000 2.105 64 R HA 0.074 4.414 4.340 0.001 0.000 0.239 64 R C 2.550 178.827 176.300 -0.038 0.000 1.135 64 R CA 1.322 57.421 56.100 -0.002 0.000 0.967 64 R CB -0.552 29.765 30.300 0.030 0.000 0.861 64 R HN 0.372 nan 8.270 nan 0.000 0.442 65 M N -0.552 119.035 119.600 -0.022 0.000 2.106 65 M HA -0.220 4.260 4.480 0.001 0.000 0.259 65 M C 2.057 178.319 176.300 -0.063 0.000 1.068 65 M CA 1.897 57.170 55.300 -0.045 0.000 1.100 65 M CB -0.321 32.269 32.600 -0.017 0.000 1.351 65 M HN 0.189 nan 8.290 nan 0.000 0.404 66 I N -0.559 119.991 120.570 -0.035 0.000 2.286 66 I HA -0.230 3.940 4.170 0.001 0.000 0.245 66 I C 2.585 178.677 176.117 -0.042 0.000 1.104 66 I CA 1.661 62.947 61.300 -0.023 0.000 1.397 66 I CB -0.615 37.386 38.000 0.002 0.000 1.072 66 I HN 0.419 nan 8.210 nan 0.000 0.417 67 T N -1.349 113.173 114.554 -0.052 0.000 2.821 67 T HA -0.086 4.265 4.350 0.001 0.000 0.267 67 T C 1.857 176.473 174.700 -0.139 0.000 1.046 67 T CA 1.014 63.074 62.100 -0.066 0.000 1.139 67 T CB -0.856 67.986 68.868 -0.045 0.000 0.871 67 T HN 0.116 nan 8.240 nan 0.000 0.454 68 V N 2.283 122.066 119.914 -0.219 0.000 2.343 68 V HA -0.069 4.052 4.120 0.001 0.000 0.247 68 V C 3.278 179.191 176.094 -0.301 0.000 1.051 68 V CA 1.532 63.588 62.300 -0.407 0.000 1.036 68 V CB -1.488 29.972 31.823 -0.604 0.000 0.654 68 V HN 0.689 nan 8.190 nan 0.000 0.451 69 A N 0.113 122.813 122.820 -0.200 0.000 1.917 69 A HA -0.027 4.293 4.320 0.001 0.000 0.219 69 A C 1.730 179.192 177.584 -0.203 0.000 1.182 69 A CA 1.542 53.475 52.037 -0.173 0.000 0.633 69 A CB -0.737 18.212 19.000 -0.085 0.000 0.819 69 A HN 0.639 nan 8.150 nan 0.000 0.448 73 A N 1.040 123.684 122.820 -0.294 0.000 1.908 73 A HA -0.250 4.071 4.320 0.001 0.000 0.218 73 A C 1.974 179.439 177.584 -0.199 0.000 1.181 73 A CA 2.619 54.423 52.037 -0.388 0.000 0.627 73 A CB -0.430 18.024 19.000 -0.908 0.000 0.818 73 A HN 0.501 nan 8.150 nan 0.000 0.445 74 E N -0.318 119.801 120.200 -0.134 0.000 2.051 74 E HA -0.244 4.106 4.350 0.001 0.000 0.192 74 E C 2.155 178.728 176.600 -0.045 0.000 0.991 74 E CA 1.828 58.192 56.400 -0.059 0.000 0.799 74 E CB -0.349 29.329 29.700 -0.037 0.000 0.748 74 E HN 0.566 nan 8.360 nan 0.000 0.449 75 Q N 0.509 120.279 119.800 -0.051 0.000 2.135 75 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 75 Q C 1.660 177.642 176.000 -0.029 0.000 0.981 75 Q CA 1.804 57.589 55.803 -0.030 0.000 0.856 75 Q CB -0.142 28.584 28.738 -0.021 0.000 0.902 75 Q HN 0.292 nan 8.270 nan 0.000 0.425 76 E N -1.066 119.105 120.200 -0.048 0.000 2.418 76 E HA 0.017 4.367 4.350 0.001 0.000 0.197 76 E C 0.802 177.388 176.600 -0.023 0.000 1.026 76 E CA 0.786 57.164 56.400 -0.037 0.000 0.862 76 E CB -0.023 29.643 29.700 -0.055 0.000 0.799 76 E HN 0.566 nan 8.360 nan 0.000 0.518 77 G N 2.152 110.938 108.800 -0.022 0.000 2.143 77 G HA2 -0.278 3.682 3.960 0.001 0.000 0.248 77 G HA3 -0.278 3.682 3.960 0.001 0.000 0.248 77 G C 0.840 175.744 174.900 0.008 0.000 0.991 77 G CA 0.592 45.689 45.100 -0.004 0.000 0.689 77 G HN 0.461 nan 8.290 nan 0.000 0.522 78 I N -3.310 117.260 120.570 0.001 0.000 4.082 78 I HA 0.689 4.860 4.170 0.001 0.000 0.337 78 I C 2.007 178.198 176.117 0.122 0.000 1.352 78 I CA 0.631 61.958 61.300 0.045 0.000 1.097 78 I CB 0.088 38.110 38.000 0.036 0.000 1.048 78 I HN 0.107 nan 8.210 nan 0.000 0.393 79 A N 1.781 124.654 122.820 0.088 0.000 1.902 79 A HA -0.138 4.183 4.320 0.001 0.000 0.217 79 A C 2.265 179.961 177.584 0.186 0.000 1.181 79 A CA 1.682 53.837 52.037 0.197 0.000 0.623 79 A CB -0.360 18.701 19.000 0.100 0.000 0.818 79 A HN 0.472 nan 8.150 nan 0.000 0.443 80 E N 0.166 120.425 120.200 0.098 0.000 2.046 80 E HA -0.124 4.227 4.350 0.001 0.000 0.190 80 E C 1.503 178.133 176.600 0.050 0.000 0.982 80 E CA 1.159 57.595 56.400 0.061 0.000 0.800 80 E CB -0.413 29.310 29.700 0.037 0.000 0.756 80 E HN 0.550 nan 8.360 nan 0.000 0.449 81 D N 0.016 120.451 120.400 0.058 0.000 2.117 81 D HA 0.007 4.648 4.640 0.001 0.000 0.198 81 D C 1.167 177.490 176.300 0.038 0.000 0.982 81 D CA 1.456 55.480 54.000 0.041 0.000 0.828 81 D CB 0.151 40.976 40.800 0.042 0.000 0.967 81 D HN 0.246 nan 8.370 nan 0.000 0.464 82 G N -0.665 108.192 108.800 0.096 0.000 2.408 82 G HA2 0.208 4.168 3.960 0.001 0.000 0.682 82 G HA3 0.208 4.168 3.960 0.001 0.000 0.682 82 G C -1.474 173.524 174.900 0.163 0.000 1.303 82 G CA -0.462 44.659 45.100 0.035 0.000 0.966 82 G HN 0.255 nan 8.290 nan 0.000 0.560 83 Y N -2.913 117.375 120.300 -0.019 0.000 2.774 83 Y HA 0.865 5.415 4.550 0.000 0.000 0.346 83 Y C -0.735 175.149 175.900 -0.026 0.000 1.222 83 Y CA -1.213 56.873 58.100 -0.024 0.000 1.088 83 Y CB 0.956 39.404 38.460 -0.021 0.000 1.354 83 Y HN 0.867 nan 8.280 nan 0.000 0.455 84 R N 1.453 122.036 120.500 0.138 0.000 2.670 84 R HA 0.808 5.149 4.340 0.001 0.000 0.289 84 R C -2.034 174.342 176.300 0.126 0.000 0.965 84 R CA -0.870 55.261 56.100 0.051 0.000 0.899 84 R CB 1.635 31.934 30.300 -0.002 0.000 1.173 84 R HN 0.860 nan 8.270 nan 0.000 0.456 85 L N 5.548 126.828 121.223 0.094 0.000 2.313 85 L HA 0.574 4.914 4.340 0.001 0.000 0.283 85 L C -0.655 176.246 176.870 0.052 0.000 1.013 85 L CA -0.656 54.240 54.840 0.094 0.000 0.816 85 L CB 1.766 43.883 42.059 0.097 0.000 1.236 85 L HN 0.526 nan 8.230 nan 0.000 0.419 86 I N 3.662 124.275 120.570 0.072 0.000 2.619 86 I HA 0.469 4.640 4.170 0.001 0.000 0.292 86 I C -0.741 175.430 176.117 0.091 0.000 1.100 86 I CA -0.476 60.853 61.300 0.049 0.000 1.043 86 I CB 2.376 40.371 38.000 -0.009 0.000 1.239 86 I HN 0.529 nan 8.210 nan 0.000 0.420 87 M N 5.311 124.926 119.600 0.024 0.000 2.259 87 M HA 0.442 4.923 4.480 0.001 0.000 0.304 87 M C -1.149 175.126 176.300 -0.042 0.000 1.019 87 M CA -0.669 54.614 55.300 -0.028 0.000 0.922 87 M CB 1.978 34.546 32.600 -0.052 0.000 1.600 87 M HN 0.402 nan 8.290 nan 0.000 0.433 88 N N 1.851 120.508 118.700 -0.073 0.000 2.400 88 N HA 0.523 5.264 4.740 0.001 0.000 0.288 88 N C -1.131 174.327 175.510 -0.087 0.000 1.024 88 N CA -0.210 52.805 53.050 -0.058 0.000 0.894 88 N CB 2.040 40.507 38.487 -0.033 0.000 1.173 88 N HN 0.520 nan 8.380 nan 0.000 0.487 89 T N 1.682 116.210 114.554 -0.042 0.000 2.841 89 T HA 0.410 4.760 4.350 0.001 0.000 0.285 89 T C 0.099 174.813 174.700 0.022 0.000 0.991 89 T CA -0.519 61.563 62.100 -0.030 0.000 0.966 89 T CB 0.871 69.734 68.868 -0.008 0.000 0.962 89 T HN 0.646 nan 8.240 nan 0.000 0.438 90 N N 0.704 119.445 118.700 0.069 0.000 5.925 90 N HA -0.246 4.495 4.740 0.001 0.000 0.361 90 N C 1.280 176.869 175.510 0.131 0.000 0.922 90 N CA 0.456 53.606 53.050 0.166 0.000 1.177 90 N CB -0.175 38.372 38.487 0.101 0.000 0.806 90 N HN 0.636 nan 8.380 nan 0.000 0.456 91 R N 0.135 120.702 120.500 0.112 0.000 2.081 91 R HA -0.123 4.217 4.340 0.001 0.000 0.235 91 R C 1.692 178.113 176.300 0.202 0.000 1.131 91 R CA 1.783 57.965 56.100 0.138 0.000 0.960 91 R CB -0.278 30.089 30.300 0.112 0.000 0.856 91 R HN 0.495 nan 8.270 nan 0.000 0.436 92 H N -1.226 117.859 119.070 0.024 0.000 2.495 92 H HA 0.058 4.615 4.556 0.001 0.000 0.287 92 H C 1.667 176.993 175.328 -0.004 0.000 1.033 92 H CA 1.231 57.281 56.048 0.003 0.000 1.307 92 H CB -0.217 29.543 29.762 -0.004 0.000 1.401 92 H HN 0.447 nan 8.280 nan 0.000 0.555 93 G N -1.117 107.758 108.800 0.125 0.000 2.777 93 G HA2 0.195 4.156 3.960 0.001 0.000 0.211 93 G HA3 0.195 4.156 3.960 0.001 0.000 0.211 93 G C 1.180 176.100 174.900 0.032 0.000 1.149 93 G CA 0.397 45.529 45.100 0.053 0.000 0.785 93 G HN 0.621 nan 8.290 nan 0.000 0.536 94 G N -0.431 108.403 108.800 0.057 0.000 2.160 94 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 94 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 94 G C 0.199 175.123 174.900 0.039 0.000 1.022 94 G CA 0.391 45.522 45.100 0.050 0.000 0.741 94 G HN 0.759 nan 8.290 nan 0.000 0.508 95 Q N -0.228 119.575 119.800 0.006 0.000 2.300 95 Q HA 0.356 4.696 4.340 0.001 0.000 0.280 95 Q C 1.180 177.138 176.000 -0.070 0.000 1.033 95 Q CA 0.775 56.512 55.803 -0.110 0.000 0.903 95 Q CB 0.302 28.837 28.738 -0.340 0.000 1.195 95 Q HN 0.663 nan 8.270 nan 0.000 0.386 96 E N 2.136 122.313 120.200 -0.037 0.000 2.332 96 E HA 0.106 4.457 4.350 0.001 0.000 0.202 96 E C -0.546 176.071 176.600 0.029 0.000 0.877 96 E CA 0.068 56.506 56.400 0.063 0.000 0.979 96 E CB 1.019 30.771 29.700 0.087 0.000 0.969 96 E HN 0.339 nan 8.360 nan 0.000 0.495 97 V N 2.176 122.039 119.914 -0.085 0.000 2.347 97 V HA 0.142 4.263 4.120 0.001 0.000 0.280 97 V C -0.923 175.043 176.094 -0.213 0.000 1.021 97 V CA -0.461 61.734 62.300 -0.175 0.000 0.847 97 V CB 0.422 31.953 31.823 -0.487 0.000 0.990 97 V HN 0.207 nan 8.190 nan 0.000 0.444 98 Y N 4.364 124.647 120.300 -0.027 0.000 2.930 98 Y HA 0.306 4.857 4.550 0.001 0.000 0.386 98 Y C 0.588 176.530 175.900 0.070 0.000 1.185 98 Y CA 0.072 58.188 58.100 0.028 0.000 1.922 98 Y CB -0.456 38.005 38.460 0.003 0.000 2.006 98 Y HN 0.713 nan 8.280 nan 0.000 0.431 99 H N 0.637 119.716 119.070 0.015 0.000 3.096 99 H HA 0.390 4.946 4.556 0.001 0.000 0.335 99 H C -0.207 175.260 175.328 0.232 0.000 0.990 99 H CA -1.224 54.886 56.048 0.103 0.000 1.393 99 H CB 0.898 30.727 29.762 0.112 0.000 1.742 99 H HN 0.344 nan 8.280 nan 0.000 0.501 100 I N 3.209 123.991 120.570 0.353 0.000 2.813 100 I HA 0.219 4.389 4.170 0.001 0.000 0.287 100 I C -0.552 175.783 176.117 0.364 0.000 1.196 100 I CA 0.179 61.615 61.300 0.227 0.000 1.421 100 I CB 0.568 38.608 38.000 0.066 0.000 1.365 100 I HN 0.669 nan 8.210 nan 0.000 0.591 101 H N 3.530 122.642 119.070 0.071 0.000 3.060 101 H HA 0.407 4.963 4.556 0.001 0.000 0.330 101 H C -2.024 173.271 175.328 -0.055 0.000 1.305 101 H CA -1.208 54.831 56.048 -0.015 0.000 1.209 101 H CB 1.144 30.876 29.762 -0.050 0.000 1.913 101 H HN 0.734 nan 8.280 nan 0.000 0.534 102 M N 2.375 121.954 119.600 -0.034 0.000 2.300 102 M HA 0.265 4.745 4.480 0.001 0.000 0.348 102 M C -0.608 175.672 176.300 -0.034 0.000 1.151 102 M CA -0.497 54.784 55.300 -0.031 0.000 1.046 102 M CB 1.002 33.593 32.600 -0.015 0.000 1.647 102 M HN 0.529 nan 8.290 nan 0.000 0.451 103 H N 4.384 123.488 119.070 0.056 0.000 2.604 103 H HA 0.260 4.816 4.556 0.001 0.000 0.306 103 H C -1.044 174.301 175.328 0.028 0.000 1.075 103 H CA -0.588 55.517 56.048 0.096 0.000 1.357 103 H CB 1.159 30.977 29.762 0.094 0.000 1.426 103 H HN 0.430 nan 8.280 nan 0.000 0.470 104 L N 5.617 126.911 121.223 0.119 0.000 2.257 104 L HA 0.321 4.661 4.340 0.001 0.000 0.290 104 L C -1.261 175.635 176.870 0.045 0.000 1.044 104 L CA -0.224 54.648 54.840 0.054 0.000 0.810 104 L CB 0.268 42.302 42.059 -0.041 0.000 1.193 104 L HN 0.441 nan 8.230 nan 0.000 0.425 105 L N 5.815 127.057 121.223 0.031 0.000 2.385 105 L HA 0.980 5.321 4.340 0.001 0.000 0.273 105 L C 0.287 177.184 176.870 0.045 0.000 0.990 105 L CA -0.239 54.582 54.840 -0.032 0.000 0.821 105 L CB 1.842 43.828 42.059 -0.123 0.000 1.279 105 L HN 0.805 nan 8.230 nan 0.000 0.412 106 G N -0.031 108.789 108.800 0.034 0.000 2.489 106 G HA2 0.501 4.462 3.960 0.001 0.000 0.305 106 G HA3 0.501 4.462 3.960 0.001 0.000 0.305 106 G C 0.064 174.988 174.900 0.040 0.000 1.311 106 G CA 0.216 45.355 45.100 0.065 0.000 0.813 106 G HN 0.864 nan 8.290 nan 0.000 0.480 107 G N -1.107 107.719 108.800 0.044 0.000 2.179 107 G HA2 0.142 4.102 3.960 0.001 0.000 0.220 107 G HA3 0.142 4.102 3.960 0.001 0.000 0.220 107 G C 0.260 175.175 174.900 0.025 0.000 0.990 107 G CA 1.250 46.368 45.100 0.031 0.000 0.646 107 G HN 1.775 nan 8.290 nan 0.000 0.517 108 R N -1.378 119.137 120.500 0.024 0.000 2.728 108 R HA 0.579 4.919 4.340 0.001 0.000 0.274 108 R C -3.378 172.929 176.300 0.011 0.000 1.032 108 R CA -1.592 54.517 56.100 0.015 0.000 0.866 108 R CB 0.076 30.383 30.300 0.012 0.000 1.263 108 R HN 0.011 nan 8.270 nan 0.000 0.475 109 P HA 0.110 nan 4.420 nan 0.000 0.267 109 P C 0.130 177.426 177.300 -0.006 0.000 1.209 109 P CA -0.184 62.915 63.100 -0.001 0.000 0.763 109 P CB 0.525 32.222 31.700 -0.004 0.000 0.816 110 L N 1.796 123.012 121.223 -0.011 0.000 2.509 110 L HA 0.189 4.529 4.340 0.001 0.000 0.222 110 L C 1.419 178.277 176.870 -0.020 0.000 1.123 110 L CA 0.600 55.430 54.840 -0.017 0.000 0.856 110 L CB -0.797 41.249 42.059 -0.022 0.000 0.985 110 L HN 0.742 nan 8.230 nan 0.000 0.456 111 G N 0.589 109.378 108.800 -0.018 0.000 2.642 111 G HA2 -0.210 3.750 3.960 0.001 0.000 0.231 111 G HA3 -0.210 3.750 3.960 0.001 0.000 0.231 111 G C -2.405 172.483 174.900 -0.020 0.000 1.338 111 G CA -0.798 44.291 45.100 -0.017 0.000 0.883 111 G HN 0.124 nan 8.290 nan 0.000 0.570 112 P HA 0.310 nan 4.420 nan 0.000 0.269 112 P C 1.185 178.473 177.300 -0.019 0.000 1.209 112 P CA -0.114 62.976 63.100 -0.017 0.000 0.776 112 P CB 0.543 32.236 31.700 -0.012 0.000 0.876 113 M N 1.915 121.503 119.600 -0.019 0.000 2.108 113 M HA -0.076 4.404 4.480 0.001 0.000 0.261 113 M C 0.013 176.304 176.300 -0.015 0.000 1.066 113 M CA 1.910 57.197 55.300 -0.021 0.000 1.107 113 M CB 0.004 32.592 32.600 -0.019 0.000 1.356 113 M HN 0.244 nan 8.290 nan 0.000 0.406 114 L N -0.639 120.582 121.223 -0.003 0.000 2.333 114 L HA 0.617 4.957 4.340 0.001 0.000 0.263 114 L C -0.196 176.687 176.870 0.021 0.000 1.014 114 L CA -1.122 53.724 54.840 0.009 0.000 0.820 114 L CB 1.901 43.975 42.059 0.026 0.000 1.352 114 L HN 0.094 nan 8.230 nan 0.000 0.421 115 A N 0.596 123.436 122.820 0.034 0.000 2.250 115 A HA 0.500 4.821 4.320 0.001 0.000 0.283 115 A C -0.055 177.609 177.584 0.135 0.000 1.206 115 A CA 0.244 52.314 52.037 0.054 0.000 0.840 115 A CB 0.267 19.292 19.000 0.043 0.000 1.220 115 A HN 0.998 nan 8.150 nan 0.000 0.505 116 H N 0.000 119.057 119.070 -0.021 0.000 2.539 116 H HA 0.000 4.556 4.556 0.001 0.000 0.296 116 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 116 H CB 0.000 29.747 29.762 -0.026 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496