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 1sar_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 V N 1.215 121.167 119.914 0.063 0.000 2.509 2 V HA 0.294 4.414 4.120 0.000 0.000 0.284 2 V C 0.959 177.137 176.094 0.139 0.000 1.047 2 V CA -0.275 62.107 62.300 0.136 0.000 0.952 2 V CB 1.546 33.484 31.823 0.191 0.000 0.988 2 V HN 0.518 nan 8.190 nan 0.000 0.469 3 S N 3.476 119.274 115.700 0.164 0.000 2.815 3 S HA 0.518 4.988 4.470 0.000 0.000 0.254 3 S C 0.683 175.352 174.600 0.116 0.000 1.197 3 S CA 0.374 58.646 58.200 0.120 0.000 1.216 3 S CB -0.491 62.771 63.200 0.103 0.000 0.871 3 S HN 1.501 nan 8.310 nan 0.000 0.473 4 G N 0.731 109.603 108.800 0.119 0.000 2.603 4 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 4 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 4 G C -0.711 174.256 174.900 0.112 0.000 1.286 4 G CA -1.041 44.117 45.100 0.096 0.000 0.871 4 G HN 0.263 nan 8.290 nan 0.000 0.568 5 T N -0.350 114.251 114.554 0.078 0.000 2.829 5 T HA 0.678 5.028 4.350 0.000 0.000 0.280 5 T C -0.509 174.216 174.700 0.043 0.000 0.999 5 T CA 0.022 62.156 62.100 0.057 0.000 0.983 5 T CB 1.905 70.794 68.868 0.035 0.000 0.968 5 T HN 1.669 nan 8.240 nan 0.000 0.446 6 V N 2.682 122.616 119.914 0.033 0.000 2.709 6 V HA 0.441 4.561 4.120 0.000 0.000 0.308 6 V C -0.178 175.907 176.094 -0.015 0.000 1.062 6 V CA -0.761 61.545 62.300 0.009 0.000 0.901 6 V CB 1.134 32.964 31.823 0.010 0.000 1.003 6 V HN 1.138 nan 8.190 nan 0.000 0.425 7 c N 5.793 124.379 118.600 -0.023 0.000 2.679 7 c HA 0.118 4.688 4.570 0.000 0.000 0.417 7 c C 1.797 175.854 174.090 -0.055 0.000 1.302 7 c CA 0.091 56.401 56.329 -0.032 0.000 1.973 7 c CB 0.483 42.976 42.510 -0.028 0.000 2.715 7 c HN 1.003 nan 8.230 nan 0.000 0.628 8 L N 4.004 125.194 121.223 -0.054 0.000 2.079 8 L HA -0.121 4.219 4.340 0.000 0.000 0.210 8 L C 2.626 179.449 176.870 -0.077 0.000 1.081 8 L CA 2.656 57.454 54.840 -0.071 0.000 0.752 8 L CB -0.804 41.224 42.059 -0.051 0.000 0.896 8 L HN 0.881 nan 8.230 nan 0.000 0.433 9 S N -0.948 114.719 115.700 -0.056 0.000 2.469 9 S HA -0.063 4.407 4.470 0.000 0.000 0.238 9 S C 1.855 176.420 174.600 -0.057 0.000 0.998 9 S CA 0.734 58.904 58.200 -0.049 0.000 0.957 9 S CB -0.706 62.473 63.200 -0.035 0.000 0.764 9 S HN 0.504 nan 8.310 nan 0.000 0.514 10 A N 0.432 123.211 122.820 -0.067 0.000 2.238 10 A HA 0.532 4.852 4.320 0.000 0.000 0.210 10 A C 0.868 178.386 177.584 -0.110 0.000 1.179 10 A CA -0.237 51.758 52.037 -0.069 0.000 0.827 10 A CB -0.145 18.825 19.000 -0.050 0.000 0.856 10 A HN 0.522 nan 8.150 nan 0.000 0.488 11 L N -0.010 121.115 121.223 -0.163 0.000 2.400 11 L HA 0.354 4.694 4.340 0.000 0.000 0.264 11 L C -2.267 174.488 176.870 -0.192 0.000 1.061 11 L CA -2.407 52.267 54.840 -0.278 0.000 0.799 11 L CB 0.496 42.293 42.059 -0.436 0.000 1.240 11 L HN -0.027 nan 8.230 nan 0.000 0.461 12 P HA 0.028 nan 4.420 nan 0.000 0.266 12 P C -2.089 175.168 177.300 -0.071 0.000 1.195 12 P CA -0.883 62.167 63.100 -0.085 0.000 0.768 12 P CB -0.073 31.608 31.700 -0.033 0.000 0.838 13 P HA -0.178 nan 4.420 nan 0.000 0.219 13 P C 0.912 178.210 177.300 -0.004 0.000 1.146 13 P CA 1.402 64.488 63.100 -0.023 0.000 0.808 13 P CB 0.092 31.785 31.700 -0.011 0.000 0.779 14 E N 0.064 120.272 120.200 0.014 0.000 2.204 14 E HA -0.094 4.256 4.350 0.000 0.000 0.195 14 E C 2.199 178.831 176.600 0.055 0.000 0.990 14 E CA 1.289 57.717 56.400 0.047 0.000 0.821 14 E CB -1.090 28.655 29.700 0.074 0.000 0.750 14 E HN 0.210 nan 8.360 nan 0.000 0.477 15 A N 0.261 123.092 122.820 0.019 0.000 1.902 15 A HA -0.214 4.106 4.320 0.000 0.000 0.217 15 A C 2.326 179.920 177.584 0.016 0.000 1.181 15 A CA 1.999 54.049 52.037 0.022 0.000 0.623 15 A CB -0.983 17.943 19.000 -0.124 0.000 0.818 15 A HN 0.261 nan 8.150 nan 0.000 0.443 16 T N 0.355 114.904 114.554 -0.010 0.000 2.720 16 T HA -0.141 4.209 4.350 0.000 0.000 0.268 16 T C 1.506 176.211 174.700 0.009 0.000 1.037 16 T CA 1.567 63.662 62.100 -0.008 0.000 1.144 16 T CB -0.443 68.414 68.868 -0.018 0.000 0.864 16 T HN 0.492 nan 8.240 nan 0.000 0.444 17 D N 0.975 121.390 120.400 0.024 0.000 2.104 17 D HA -0.079 4.561 4.640 0.000 0.000 0.194 17 D C 2.355 178.688 176.300 0.056 0.000 0.994 17 D CA 1.355 55.377 54.000 0.036 0.000 0.830 17 D CB -0.698 40.133 40.800 0.052 0.000 0.959 17 D HN 0.341 nan 8.370 nan 0.000 0.452 18 T N 1.547 116.153 114.554 0.087 0.000 2.684 18 T HA -0.109 4.241 4.350 0.000 0.000 0.267 18 T C 2.275 177.007 174.700 0.054 0.000 1.036 18 T CA 0.605 62.778 62.100 0.122 0.000 1.148 18 T CB -0.429 68.530 68.868 0.153 0.000 0.863 18 T HN 0.122 nan 8.240 nan 0.000 0.436 19 L N 1.113 122.348 121.223 0.020 0.000 2.079 19 L HA -0.165 4.175 4.340 0.000 0.000 0.210 19 L C 2.588 179.442 176.870 -0.026 0.000 1.081 19 L CA 1.081 55.908 54.840 -0.022 0.000 0.752 19 L CB -0.619 41.429 42.059 -0.018 0.000 0.896 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 N N -0.064 118.629 118.700 -0.012 0.000 2.166 20 N HA -0.128 4.612 4.740 0.000 0.000 0.186 20 N C 1.916 177.400 175.510 -0.042 0.000 1.019 20 N CA 1.127 54.162 53.050 -0.025 0.000 0.856 20 N CB -0.223 38.251 38.487 -0.021 0.000 0.993 20 N HN 0.309 nan 8.380 nan 0.000 0.426 21 L N 0.491 121.702 121.223 -0.020 0.000 2.056 21 L HA -0.041 4.299 4.340 0.000 0.000 0.207 21 L C 2.093 178.948 176.870 -0.025 0.000 1.078 21 L CA 0.766 55.555 54.840 -0.084 0.000 0.749 21 L CB -0.347 41.696 42.059 -0.027 0.000 0.901 21 L HN 0.086 nan 8.230 nan 0.000 0.433 22 I N 0.075 120.679 120.570 0.058 0.000 2.286 22 I HA -0.287 3.883 4.170 0.000 0.000 0.248 22 I C 2.764 178.866 176.117 -0.025 0.000 1.115 22 I CA 1.144 62.429 61.300 -0.024 0.000 1.392 22 I CB -0.429 37.379 38.000 -0.320 0.000 1.065 22 I HN 0.203 nan 8.210 nan 0.000 0.418 23 A N 0.488 123.282 122.820 -0.044 0.000 1.972 23 A HA -0.184 4.136 4.320 0.000 0.000 0.219 23 A C 2.379 179.940 177.584 -0.040 0.000 1.169 23 A CA 2.014 54.027 52.037 -0.040 0.000 0.635 23 A CB -0.587 18.390 19.000 -0.040 0.000 0.810 23 A HN 0.523 nan 8.150 nan 0.000 0.446 24 S N -1.948 113.715 115.700 -0.061 0.000 2.575 24 S HA 0.154 4.624 4.470 0.000 0.000 0.215 24 S C 0.411 174.958 174.600 -0.088 0.000 0.966 24 S CA 0.728 58.881 58.200 -0.078 0.000 0.911 24 S CB -0.005 63.130 63.200 -0.108 0.000 0.780 24 S HN 0.465 nan 8.310 nan 0.000 0.514 25 D N 1.111 121.478 120.400 -0.055 0.000 2.746 25 D HA -0.042 4.598 4.640 0.000 0.000 0.236 25 D C 0.638 176.821 176.300 -0.194 0.000 1.129 25 D CA 1.485 55.497 54.000 0.020 0.000 0.691 25 D CB -1.494 39.333 40.800 0.045 0.000 1.077 25 D HN 1.123 nan 8.370 nan 0.000 0.432 26 G N -0.953 107.444 108.800 -0.671 0.000 2.615 26 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 26 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 26 G C -2.505 172.085 174.900 -0.517 0.000 1.339 26 G CA -0.283 44.107 45.100 -1.183 0.000 0.884 26 G HN 0.419 nan 8.290 nan 0.000 0.559 27 P HA 0.654 nan 4.420 nan 0.000 0.276 27 P C -0.862 176.144 177.300 -0.489 0.000 1.252 27 P CA -0.235 62.633 63.100 -0.385 0.000 0.802 27 P CB 0.596 32.219 31.700 -0.128 0.000 1.035 28 F N 0.370 120.366 119.950 0.077 0.000 2.507 28 F HA 0.357 4.884 4.527 0.000 0.000 0.327 28 F C -0.477 175.367 175.800 0.073 0.000 1.068 28 F CA -1.854 56.213 58.000 0.111 0.000 0.965 28 F CB 0.485 39.598 39.000 0.189 0.000 1.192 28 F HN 0.257 nan 8.300 nan 0.000 0.476 29 P HA -0.125 nan 4.420 nan 0.000 0.221 29 P C -0.566 176.662 177.300 -0.120 0.000 1.150 29 P CA 1.422 64.539 63.100 0.028 0.000 0.800 29 P CB 0.224 31.934 31.700 0.016 0.000 0.787 30 Y N 0.169 120.569 120.300 0.168 0.000 2.377 30 Y HA 0.185 4.735 4.550 0.000 0.000 0.339 30 Y C 1.955 177.923 175.900 0.113 0.000 1.011 30 Y CA -0.479 57.692 58.100 0.117 0.000 1.093 30 Y CB 1.658 40.175 38.460 0.097 0.000 1.201 30 Y HN -0.158 nan 8.280 nan 0.000 0.455 31 S N 0.164 116.000 115.700 0.227 0.000 2.481 31 S HA -0.160 4.310 4.470 0.000 0.000 0.231 31 S C 1.127 175.796 174.600 0.115 0.000 0.996 31 S CA 0.888 59.179 58.200 0.152 0.000 0.942 31 S CB -0.149 63.118 63.200 0.112 0.000 0.768 31 S HN 0.778 nan 8.310 nan 0.000 0.520 32 Q N 1.538 121.412 119.800 0.122 0.000 2.369 32 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 32 Q C -0.274 175.693 176.000 -0.054 0.000 0.963 32 Q CA 0.561 56.392 55.803 0.045 0.000 0.894 32 Q CB -0.271 28.495 28.738 0.046 0.000 0.965 32 Q HN 0.510 nan 8.270 nan 0.000 0.475 33 D N -0.076 120.297 120.400 -0.044 0.000 2.458 33 D HA 0.257 4.897 4.640 0.000 0.000 0.243 33 D C 1.086 177.071 176.300 -0.524 0.000 1.146 33 D CA 1.263 55.075 54.000 -0.312 0.000 0.877 33 D CB 0.824 41.494 40.800 -0.217 0.000 1.176 33 D HN 0.335 nan 8.370 nan 0.000 0.461 34 G N 0.879 109.087 108.800 -0.987 0.000 2.194 34 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 34 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 34 G C 0.489 175.248 174.900 -0.235 0.000 0.987 34 G CA 0.183 44.861 45.100 -0.703 0.000 0.635 34 G HN 0.730 nan 8.290 nan 0.000 0.520 35 V N -0.300 119.512 119.914 -0.170 0.000 3.096 35 V HA 0.666 4.787 4.120 0.000 0.000 0.306 35 V C 1.467 177.574 176.094 0.021 0.000 1.088 35 V CA -0.569 61.719 62.300 -0.020 0.000 1.129 35 V CB 1.295 33.104 31.823 -0.023 0.000 1.014 35 V HN 0.785 nan 8.190 nan 0.000 0.486 36 V N 3.637 123.520 119.914 -0.052 0.000 2.720 36 V HA -0.017 4.103 4.120 0.000 0.000 0.307 36 V C 0.158 176.185 176.094 -0.113 0.000 1.071 36 V CA 0.508 62.636 62.300 -0.286 0.000 1.199 36 V CB -0.335 31.257 31.823 -0.386 0.000 0.900 36 V HN 0.820 nan 8.190 nan 0.000 0.494 37 F N 4.129 123.939 119.950 -0.233 0.000 2.404 37 F HA 0.336 4.863 4.527 -0.000 0.000 0.354 37 F C 1.124 176.847 175.800 -0.129 0.000 1.122 37 F CA -0.296 57.601 58.000 -0.171 0.000 1.080 37 F CB 1.272 40.194 39.000 -0.130 0.000 1.131 37 F HN 0.595 nan 8.300 nan 0.000 0.471 38 Q N 2.863 122.224 119.800 -0.731 0.000 2.378 38 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 38 Q C 0.487 176.143 176.000 -0.573 0.000 0.954 38 Q CA 0.722 56.253 55.803 -0.454 0.000 0.901 38 Q CB -0.115 28.445 28.738 -0.296 0.000 0.981 38 Q HN 0.807 nan 8.270 nan 0.000 0.483 39 N N 0.674 118.660 118.700 -1.191 0.000 2.725 39 N HA -0.239 4.501 4.740 0.000 0.000 0.251 39 N C 0.479 175.750 175.510 -0.399 0.000 1.031 39 N CA 0.855 53.458 53.050 -0.745 0.000 0.720 39 N CB -0.700 37.572 38.487 -0.358 0.000 0.930 39 N HN 0.356 nan 8.380 nan 0.000 0.543 40 R N 0.044 120.297 120.500 -0.411 0.000 2.127 40 R HA -0.103 4.237 4.340 0.000 0.000 0.238 40 R C 0.958 177.170 176.300 -0.146 0.000 1.134 40 R CA 1.906 57.870 56.100 -0.226 0.000 0.975 40 R CB 0.000 30.173 30.300 -0.213 0.000 0.865 40 R HN 0.349 nan 8.270 nan 0.000 0.447 41 E N 0.127 120.248 120.200 -0.130 0.000 2.489 41 E HA 0.118 4.468 4.350 0.000 0.000 0.193 41 E C -0.231 176.339 176.600 -0.051 0.000 1.057 41 E CA 0.558 56.922 56.400 -0.060 0.000 0.866 41 E CB 0.700 30.395 29.700 -0.008 0.000 0.916 41 E HN 0.281 nan 8.360 nan 0.000 0.500 42 S N -0.859 114.790 115.700 -0.085 0.000 3.581 42 S HA -0.191 4.279 4.470 0.000 0.000 0.354 42 S C 1.248 175.806 174.600 -0.071 0.000 1.059 42 S CA 0.522 58.675 58.200 -0.079 0.000 1.060 42 S CB -2.000 61.167 63.200 -0.054 0.000 0.908 42 S HN 0.186 nan 8.310 nan 0.000 0.475 43 V N -0.371 119.501 119.914 -0.070 0.000 2.379 43 V HA -0.035 4.085 4.120 0.000 0.000 0.245 43 V C 1.373 177.353 176.094 -0.191 0.000 1.044 43 V CA 1.593 63.863 62.300 -0.050 0.000 1.036 43 V CB -0.307 31.588 31.823 0.121 0.000 0.664 43 V HN 0.572 nan 8.190 nan 0.000 0.453 44 L N 0.052 121.053 121.223 -0.370 0.000 2.416 44 L HA 0.371 4.711 4.340 0.000 0.000 0.262 44 L C -2.313 174.432 176.870 -0.209 0.000 1.093 44 L CA -1.969 52.577 54.840 -0.490 0.000 0.801 44 L CB 0.103 41.575 42.059 -0.977 0.000 1.191 44 L HN 0.017 nan 8.230 nan 0.000 0.459 45 P HA -0.001 nan 4.420 nan 0.000 0.266 45 P C -0.723 176.593 177.300 0.027 0.000 1.195 45 P CA -0.074 63.019 63.100 -0.011 0.000 0.768 45 P CB 0.231 31.949 31.700 0.030 0.000 0.838 46 T N 4.620 119.160 114.554 -0.024 0.000 2.831 46 T HA 0.113 4.463 4.350 0.000 0.000 0.291 46 T C 0.150 174.781 174.700 -0.114 0.000 0.981 46 T CA 0.153 62.232 62.100 -0.036 0.000 1.174 46 T CB -0.249 68.592 68.868 -0.046 0.000 0.929 46 T HN 0.333 nan 8.240 nan 0.000 0.532 47 Q N 1.232 120.951 119.800 -0.135 0.000 2.565 47 Q HA 0.428 4.768 4.340 0.000 0.000 0.294 47 Q C -0.131 175.776 176.000 -0.155 0.000 1.005 47 Q CA -0.789 54.808 55.803 -0.344 0.000 0.771 47 Q CB 1.926 30.077 28.738 -0.979 0.000 1.486 47 Q HN 0.782 nan 8.270 nan 0.000 0.422 48 S N -0.194 115.435 115.700 -0.117 0.000 2.572 48 S HA 0.105 4.575 4.470 0.000 0.000 0.267 48 S C 0.016 174.652 174.600 0.059 0.000 1.361 48 S CA -0.433 57.773 58.200 0.010 0.000 1.009 48 S CB 0.098 63.323 63.200 0.042 0.000 0.888 48 S HN 0.497 nan 8.310 nan 0.000 0.553 49 Y N 1.601 121.890 120.300 -0.017 0.000 2.650 49 Y HA 0.376 4.925 4.550 -0.000 0.000 0.331 49 Y C 1.415 177.307 175.900 -0.012 0.000 1.165 49 Y CA 0.933 59.021 58.100 -0.021 0.000 1.473 49 Y CB -0.419 38.023 38.460 -0.031 0.000 1.224 49 Y HN 1.208 nan 8.280 nan 0.000 0.533 50 G N 4.146 112.481 108.800 -0.774 0.000 2.195 50 G HA2 -0.390 3.570 3.960 0.000 0.000 0.224 50 G HA3 -0.390 3.570 3.960 0.000 0.000 0.224 50 G C 0.757 175.470 174.900 -0.312 0.000 0.990 50 G CA 0.351 45.087 45.100 -0.607 0.000 0.639 50 G HN 0.744 nan 8.290 nan 0.000 0.514 51 Y N 0.623 120.719 120.300 -0.341 0.000 2.263 51 Y HA 0.375 4.925 4.550 0.000 0.000 0.292 51 Y C 1.074 176.749 175.900 -0.376 0.000 1.130 51 Y CA 1.268 59.155 58.100 -0.355 0.000 1.179 51 Y CB 0.104 38.233 38.460 -0.552 0.000 0.998 51 Y HN 0.301 nan 8.280 nan 0.000 0.532 52 Y N 0.299 120.615 120.300 0.026 0.000 2.420 52 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 52 Y C -0.223 175.525 175.900 -0.253 0.000 1.094 52 Y CA -1.112 57.013 58.100 0.042 0.000 1.126 52 Y CB 0.897 39.509 38.460 0.253 0.000 1.217 52 Y HN -0.067 nan 8.280 nan 0.000 0.462 53 H N 0.853 120.078 119.070 0.259 0.000 2.895 53 H HA 0.351 4.907 4.556 0.000 0.000 0.373 53 H C -1.138 174.184 175.328 -0.010 0.000 1.174 53 H CA -1.000 55.086 56.048 0.064 0.000 1.144 53 H CB 2.604 32.366 29.762 -0.000 0.000 1.793 53 H HN 0.782 nan 8.280 nan 0.000 0.551 54 E N 1.428 121.555 120.200 -0.121 0.000 2.277 54 E HA 0.574 4.925 4.350 0.000 0.000 0.266 54 E C -1.538 174.687 176.600 -0.625 0.000 0.901 54 E CA -0.891 55.417 56.400 -0.153 0.000 0.782 54 E CB 2.341 32.048 29.700 0.013 0.000 1.228 54 E HN 0.380 nan 8.360 nan 0.000 0.424 55 Y N -0.008 120.293 120.300 0.002 0.000 2.470 55 Y HA 0.269 4.819 4.550 -0.000 0.000 0.341 55 Y C -0.249 175.651 175.900 -0.000 0.000 1.021 55 Y CA -1.038 57.032 58.100 -0.049 0.000 1.025 55 Y CB 2.564 40.989 38.460 -0.057 0.000 1.266 55 Y HN 0.458 nan 8.280 nan 0.000 0.448 56 T N 2.582 117.219 114.554 0.137 0.000 2.930 56 T HA 0.317 4.667 4.350 0.000 0.000 0.306 56 T C -0.236 174.552 174.700 0.146 0.000 1.045 56 T CA -0.383 61.757 62.100 0.066 0.000 1.134 56 T CB 0.505 69.341 68.868 -0.054 0.000 0.961 56 T HN 0.320 nan 8.240 nan 0.000 0.545 57 V N 4.728 124.704 119.914 0.103 0.000 2.328 57 V HA 0.296 4.416 4.120 0.000 0.000 0.278 57 V C 0.519 176.679 176.094 0.110 0.000 1.021 57 V CA -0.797 61.591 62.300 0.147 0.000 0.838 57 V CB 0.679 32.636 31.823 0.224 0.000 0.999 57 V HN 0.782 nan 8.190 nan 0.000 0.447 58 I N 3.812 124.468 120.570 0.143 0.000 2.710 58 I HA 0.063 4.233 4.170 0.000 0.000 0.286 58 I C 0.738 176.913 176.117 0.097 0.000 1.181 58 I CA 0.648 62.032 61.300 0.139 0.000 1.430 58 I CB 0.665 38.772 38.000 0.178 0.000 1.367 58 I HN 0.510 nan 8.210 nan 0.000 0.577 59 T N 7.731 122.330 114.554 0.075 0.000 2.738 59 T HA 0.278 4.628 4.350 0.000 0.000 0.298 59 T C -2.231 172.503 174.700 0.056 0.000 0.962 59 T CA -1.184 60.947 62.100 0.053 0.000 0.972 59 T CB 0.770 69.653 68.868 0.025 0.000 0.928 59 T HN 0.379 nan 8.240 nan 0.000 0.474 60 P HA 0.235 nan 4.420 nan 0.000 0.268 60 P C 1.089 178.410 177.300 0.035 0.000 1.204 60 P CA 0.386 63.512 63.100 0.043 0.000 0.768 60 P CB 0.559 32.279 31.700 0.034 0.000 0.842 61 G N 1.809 110.631 108.800 0.036 0.000 2.267 61 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 61 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 61 G C 0.464 175.384 174.900 0.033 0.000 0.998 61 G CA 0.175 45.293 45.100 0.030 0.000 0.620 61 G HN 0.905 nan 8.290 nan 0.000 0.529 62 A N 0.058 122.902 122.820 0.041 0.000 2.477 62 A HA 0.646 4.966 4.320 0.000 0.000 0.246 62 A C 1.311 178.931 177.584 0.060 0.000 1.078 62 A CA 0.989 53.050 52.037 0.040 0.000 0.770 62 A CB 0.172 19.193 19.000 0.035 0.000 1.011 62 A HN 0.518 nan 8.150 nan 0.000 0.494 63 R N 0.448 120.976 120.500 0.048 0.000 2.200 63 R HA 0.026 4.366 4.340 0.000 0.000 0.208 63 R C 1.022 177.372 176.300 0.083 0.000 1.033 63 R CA 1.295 57.430 56.100 0.057 0.000 1.000 63 R CB -0.131 30.191 30.300 0.037 0.000 0.906 63 R HN 0.896 nan 8.270 nan 0.000 0.462 64 T N -2.797 111.796 114.554 0.064 0.000 2.844 64 T HA 0.275 4.625 4.350 0.000 0.000 0.274 64 T C 0.963 175.680 174.700 0.029 0.000 0.991 64 T CA -0.864 61.271 62.100 0.058 0.000 0.983 64 T CB 1.686 70.554 68.868 0.001 0.000 1.310 64 T HN -0.109 nan 8.240 nan 0.000 0.596 65 R N -0.081 120.353 120.500 -0.111 0.000 2.237 65 R HA 0.252 4.592 4.340 0.000 0.000 0.219 65 R C 1.591 177.774 176.300 -0.194 0.000 1.080 65 R CA 0.910 56.782 56.100 -0.379 0.000 0.995 65 R CB -1.031 28.936 30.300 -0.555 0.000 0.875 65 R HN 1.007 nan 8.270 nan 0.000 0.462 66 G N -0.197 108.534 108.800 -0.115 0.000 2.598 66 G HA2 -0.374 3.587 3.960 0.000 0.000 0.244 66 G HA3 -0.374 3.587 3.960 0.000 0.000 0.244 66 G C 0.516 175.351 174.900 -0.108 0.000 1.302 66 G CA 0.296 45.339 45.100 -0.095 0.000 0.903 66 G HN 0.320 nan 8.290 nan 0.000 0.575 67 T N -1.967 112.528 114.554 -0.098 0.000 3.054 67 T HA 0.440 4.790 4.350 0.000 0.000 0.255 67 T C 0.874 175.456 174.700 -0.197 0.000 1.035 67 T CA 0.727 62.768 62.100 -0.099 0.000 0.941 67 T CB 0.098 68.902 68.868 -0.107 0.000 1.026 67 T HN 0.742 nan 8.240 nan 0.000 0.533 68 R N 1.297 121.694 120.500 -0.172 0.000 2.460 68 R HA 0.777 5.118 4.340 0.000 0.000 0.303 68 R C -0.430 175.745 176.300 -0.207 0.000 0.968 68 R CA -0.911 55.047 56.100 -0.236 0.000 0.889 68 R CB 1.159 31.440 30.300 -0.031 0.000 1.123 68 R HN 0.088 nan 8.270 nan 0.000 0.455 69 R N 2.156 122.462 120.500 -0.323 0.000 2.739 69 R HA 0.473 4.813 4.340 0.000 0.000 0.271 69 R C -0.902 175.371 176.300 -0.045 0.000 1.010 69 R CA -0.847 55.165 56.100 -0.147 0.000 0.897 69 R CB 1.776 31.961 30.300 -0.192 0.000 1.236 69 R HN 0.536 nan 8.270 nan 0.000 0.466 70 I N 2.596 123.245 120.570 0.132 0.000 2.406 70 I HA 0.347 4.517 4.170 0.000 0.000 0.290 70 I C -0.438 175.835 176.117 0.259 0.000 0.999 70 I CA -0.968 60.467 61.300 0.224 0.000 1.124 70 I CB 1.613 39.755 38.000 0.237 0.000 1.289 70 I HN 0.246 nan 8.210 nan 0.000 0.441 71 I N 6.139 126.856 120.570 0.245 0.000 2.330 71 I HA 0.228 4.398 4.170 0.000 0.000 0.289 71 I C 0.218 176.549 176.117 0.357 0.000 1.001 71 I CA -1.175 60.250 61.300 0.209 0.000 1.193 71 I CB 0.952 38.876 38.000 -0.125 0.000 1.345 71 I HN 0.580 nan 8.210 nan 0.000 0.461 72 C N 3.979 123.510 119.300 0.386 0.000 2.370 72 C HA 0.953 5.413 4.460 0.000 0.000 0.354 72 C C 0.641 175.847 174.990 0.360 0.000 1.218 72 C CA -0.402 58.800 59.018 0.307 0.000 2.154 72 C CB 0.573 28.447 27.740 0.223 0.000 2.391 72 C HN 0.902 nan 8.230 nan 0.000 0.540 73 G N 1.257 110.212 108.800 0.258 0.000 2.461 73 G HA2 0.466 4.426 3.960 0.000 0.000 0.329 73 G HA3 0.466 4.426 3.960 0.000 0.000 0.329 73 G C 0.330 174.983 174.900 -0.413 0.000 1.170 73 G CA -0.181 44.895 45.100 -0.040 0.000 0.935 73 G HN 0.890 nan 8.290 nan 0.000 0.492 74 E N 0.248 119.790 120.200 -1.096 0.000 2.268 74 E HA 0.061 4.411 4.350 0.000 0.000 0.195 74 E C 1.620 178.042 176.600 -0.296 0.000 0.995 74 E CA 0.758 56.777 56.400 -0.636 0.000 0.836 74 E CB -0.314 28.966 29.700 -0.699 0.000 0.763 74 E HN 0.629 nan 8.360 nan 0.000 0.491 75 A N 0.075 122.783 122.820 -0.186 0.000 2.425 75 A HA 0.241 4.561 4.320 0.000 0.000 0.242 75 A C 0.283 177.848 177.584 -0.032 0.000 1.077 75 A CA 0.135 52.159 52.037 -0.020 0.000 0.781 75 A CB 0.025 19.079 19.000 0.089 0.000 1.020 75 A HN 0.187 nan 8.150 nan 0.000 0.494 76 T N 3.104 117.649 114.554 -0.016 0.000 2.822 76 T HA 0.142 4.492 4.350 0.000 0.000 0.288 76 T C 0.411 175.097 174.700 -0.023 0.000 0.991 76 T CA 0.944 63.032 62.100 -0.020 0.000 1.176 76 T CB 0.000 68.861 68.868 -0.011 0.000 0.951 76 T HN 0.715 nan 8.240 nan 0.000 0.526 77 Q N -0.140 119.638 119.800 -0.035 0.000 2.452 77 Q HA -0.210 4.130 4.340 0.000 0.000 0.248 77 Q C 0.089 176.043 176.000 -0.078 0.000 0.874 77 Q CA 0.967 56.742 55.803 -0.048 0.000 1.208 77 Q CB -1.546 27.167 28.738 -0.043 0.000 1.569 77 Q HN 0.915 nan 8.270 nan 0.000 0.579 78 E N 1.364 121.522 120.200 -0.071 0.000 1.996 78 E HA 0.174 4.524 4.350 0.000 0.000 0.280 78 E C -0.781 175.711 176.600 -0.181 0.000 1.092 78 E CA -0.004 56.319 56.400 -0.129 0.000 0.862 78 E CB 0.493 30.207 29.700 0.024 0.000 1.066 78 E HN 0.042 nan 8.360 nan 0.000 0.396 79 D N 4.094 124.281 120.400 -0.354 0.000 2.964 79 D HA 0.182 4.822 4.640 0.000 0.000 0.234 79 D C -1.182 174.924 176.300 -0.323 0.000 1.223 79 D CA -0.435 53.453 54.000 -0.187 0.000 0.889 79 D CB 1.286 42.059 40.800 -0.044 0.000 1.609 79 D HN 0.364 nan 8.370 nan 0.000 0.523 80 Y N 0.595 120.985 120.300 0.149 0.000 2.429 80 Y HA 0.347 4.897 4.550 -0.000 0.000 0.342 80 Y C -0.477 175.586 175.900 0.271 0.000 1.004 80 Y CA -1.042 57.177 58.100 0.199 0.000 1.075 80 Y CB 1.682 40.223 38.460 0.134 0.000 1.214 80 Y HN 0.341 nan 8.280 nan 0.000 0.455 81 Y N 1.605 122.077 120.300 0.287 0.000 2.342 81 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 81 Y C -0.351 175.590 175.900 0.069 0.000 1.067 81 Y CA -0.590 57.600 58.100 0.150 0.000 1.128 81 Y CB 1.654 40.156 38.460 0.070 0.000 1.200 81 Y HN 0.607 nan 8.280 nan 0.000 0.464 82 T N 3.839 117.859 114.554 -0.890 0.000 2.841 82 T HA 0.483 4.833 4.350 0.000 0.000 0.285 82 T C 0.404 174.399 174.700 -1.175 0.000 0.991 82 T CA -0.092 61.432 62.100 -0.959 0.000 0.966 82 T CB 0.672 68.883 68.868 -1.094 0.000 0.962 82 T HN 0.900 nan 8.240 nan 0.000 0.438 83 G N 2.293 110.636 108.800 -0.763 0.000 3.192 83 G HA2 0.195 4.155 3.960 0.000 0.000 0.239 83 G HA3 0.195 4.155 3.960 0.000 0.000 0.239 83 G C 0.273 175.001 174.900 -0.287 0.000 1.084 83 G CA -0.191 44.651 45.100 -0.431 0.000 0.784 83 G HN 0.765 nan 8.290 nan 0.000 0.540 84 D N -1.724 118.476 120.400 -0.333 0.000 2.804 84 D HA 0.076 4.716 4.640 0.000 0.000 0.308 84 D C 0.434 176.609 176.300 -0.209 0.000 1.371 84 D CA -1.110 52.764 54.000 -0.210 0.000 0.823 84 D CB -1.264 39.441 40.800 -0.158 0.000 1.126 84 D HN 0.265 nan 8.370 nan 0.000 0.467 85 H N 1.190 119.970 119.070 -0.484 0.000 2.750 85 H HA -0.289 4.268 4.556 0.000 0.000 0.327 85 H C -0.567 174.424 175.328 -0.562 0.000 1.199 85 H CA 1.119 56.795 56.048 -0.619 0.000 1.149 85 H CB -1.387 28.194 29.762 -0.303 0.000 1.543 85 H HN 0.419 nan 8.280 nan 0.000 0.427 86 Y N -3.803 116.193 120.300 -0.506 0.000 4.841 86 Y HA -0.384 4.167 4.550 0.000 0.000 0.242 86 Y C 1.747 177.413 175.900 -0.389 0.000 1.002 86 Y CA 1.333 59.114 58.100 -0.532 0.000 2.011 86 Y CB -2.086 36.325 38.460 -0.082 0.000 1.554 86 Y HN 0.475 nan 8.280 nan 0.000 0.618 87 A N 0.105 122.783 122.820 -0.236 0.000 1.858 87 A HA 0.080 4.400 4.320 0.000 0.000 0.216 87 A C 1.538 179.041 177.584 -0.135 0.000 1.190 87 A CA 2.122 54.098 52.037 -0.102 0.000 0.617 87 A CB -0.455 18.498 19.000 -0.078 0.000 0.827 87 A HN 0.762 nan 8.150 nan 0.000 0.443 88 T N -4.468 109.901 114.554 -0.309 0.000 2.916 88 T HA 0.696 5.046 4.350 0.000 0.000 0.292 88 T C -0.846 173.524 174.700 -0.550 0.000 1.064 88 T CA -0.749 61.219 62.100 -0.220 0.000 1.011 88 T CB 1.564 70.381 68.868 -0.084 0.000 1.152 88 T HN 0.146 nan 8.240 nan 0.000 0.510 89 F N -0.081 119.863 119.950 -0.009 0.000 2.601 89 F HA 0.679 5.206 4.527 0.000 0.000 0.309 89 F C 0.070 175.947 175.800 0.128 0.000 1.089 89 F CA -0.770 57.249 58.000 0.032 0.000 0.940 89 F CB 2.862 41.848 39.000 -0.024 0.000 1.273 89 F HN 0.672 nan 8.300 nan 0.000 0.450 90 S N 2.316 118.269 115.700 0.422 0.000 2.526 90 S HA 0.583 5.053 4.470 0.000 0.000 0.293 90 S C -0.972 173.838 174.600 0.351 0.000 1.092 90 S CA -0.694 57.702 58.200 0.327 0.000 0.980 90 S CB 1.784 65.127 63.200 0.238 0.000 1.048 90 S HN 0.510 nan 8.310 nan 0.000 0.483 91 L N 3.080 124.439 121.223 0.226 0.000 2.349 91 L HA 0.464 4.805 4.340 0.000 0.000 0.275 91 L C -0.801 176.073 176.870 0.007 0.000 1.115 91 L CA -0.428 54.418 54.840 0.009 0.000 0.820 91 L CB 0.550 42.595 42.059 -0.023 0.000 1.135 91 L HN 0.602 nan 8.230 nan 0.000 0.445 92 I N 3.332 123.874 120.570 -0.046 0.000 2.342 92 I HA 0.106 4.276 4.170 0.000 0.000 0.291 92 I C -0.176 175.914 176.117 -0.045 0.000 1.010 92 I CA -0.233 61.054 61.300 -0.021 0.000 1.308 92 I CB 1.188 39.184 38.000 -0.006 0.000 1.400 92 I HN 0.464 nan 8.210 nan 0.000 0.488 93 D N 5.969 126.351 120.400 -0.030 0.000 2.412 93 D HA 0.150 4.790 4.640 0.000 0.000 0.224 93 D C 0.453 176.734 176.300 -0.031 0.000 1.093 93 D CA -0.193 53.789 54.000 -0.029 0.000 0.850 93 D CB 1.208 41.997 40.800 -0.018 0.000 1.046 93 D HN 0.479 nan 8.370 nan 0.000 0.507 94 Q N 1.311 121.092 119.800 -0.032 0.000 2.451 94 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 94 Q C 1.521 177.506 176.000 -0.025 0.000 0.947 94 Q CA 0.704 56.489 55.803 -0.030 0.000 0.937 94 Q CB 0.314 29.034 28.738 -0.031 0.000 1.025 94 Q HN 0.572 nan 8.270 nan 0.000 0.511 95 T N -2.869 111.672 114.554 -0.022 0.000 3.129 95 T HA 0.078 4.428 4.350 0.000 0.000 0.251 95 T C 0.807 175.496 174.700 -0.017 0.000 1.117 95 T CA 0.049 62.138 62.100 -0.018 0.000 1.034 95 T CB -0.390 68.469 68.868 -0.015 0.000 0.968 95 T HN 0.380 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.588 118.600 -0.020 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568