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 1osc_1_A DATA FIRST_RESID 6 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTEFVRSVHP YEVAEVIALP VEQGNPPYLH DATA SEQUENCE WVHQVTES 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.907 175.900 0.012 0.000 1.272 6 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 6 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 7 V N 8.608 128.065 119.914 -0.763 0.000 2.389 7 V HA 0.300 4.420 4.120 -0.000 0.000 0.264 7 V C -2.054 173.468 176.094 -0.952 0.000 1.049 7 V CA -1.749 60.177 62.300 -0.623 0.000 0.932 7 V CB 0.747 32.361 31.823 -0.348 0.000 1.011 7 V HN 0.555 nan 8.190 nan 0.000 0.475 8 P HA 0.147 nan 4.420 nan 0.000 0.262 8 P C 1.017 178.231 177.300 -0.144 0.000 1.182 8 P CA 1.474 64.447 63.100 -0.213 0.000 0.761 8 P CB 0.512 32.187 31.700 -0.041 0.000 0.795 9 G N 2.524 111.333 108.800 0.016 0.000 2.175 9 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 9 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 9 G C 1.047 175.968 174.900 0.035 0.000 0.982 9 G CA 0.448 45.575 45.100 0.044 0.000 0.641 9 G HN 0.601 nan 8.290 nan 0.000 0.527 10 S N -1.133 114.550 115.700 -0.028 0.000 2.558 10 S HA 0.576 5.045 4.470 -0.000 0.000 0.217 10 S C 0.716 175.399 174.600 0.138 0.000 0.975 10 S CA 0.707 58.909 58.200 0.004 0.000 0.912 10 S CB 0.747 63.883 63.200 -0.107 0.000 0.776 10 S HN 0.884 nan 8.310 nan 0.000 0.526 11 V N 1.434 121.507 119.914 0.265 0.000 2.715 11 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 11 V C -0.335 175.853 176.094 0.157 0.000 1.054 11 V CA -0.582 61.839 62.300 0.202 0.000 0.928 11 V CB 1.995 33.952 31.823 0.224 0.000 1.007 11 V HN 0.336 nan 8.190 nan 0.000 0.437 12 S N 1.942 117.699 115.700 0.094 0.000 2.566 12 S HA 0.824 5.294 4.470 -0.000 0.000 0.298 12 S C -0.309 174.318 174.600 0.044 0.000 1.083 12 S CA -0.479 57.767 58.200 0.076 0.000 0.978 12 S CB 1.887 65.123 63.200 0.061 0.000 1.073 12 S HN 1.050 nan 8.310 nan 0.000 0.491 13 A N 1.564 124.406 122.820 0.036 0.000 2.260 13 A HA 0.789 5.108 4.320 -0.000 0.000 0.314 13 A C -0.032 177.504 177.584 -0.081 0.000 1.257 13 A CA -0.604 51.399 52.037 -0.056 0.000 0.871 13 A CB 0.260 19.218 19.000 -0.070 0.000 1.166 13 A HN 0.969 nan 8.150 nan 0.000 0.522 14 A N 2.091 124.827 122.820 -0.140 0.000 2.312 14 A HA 0.837 5.157 4.320 -0.000 0.000 0.328 14 A C -0.958 176.505 177.584 -0.201 0.000 1.158 14 A CA -0.351 51.651 52.037 -0.058 0.000 0.821 14 A CB 0.417 19.411 19.000 -0.010 0.000 1.170 14 A HN 0.697 nan 8.150 nan 0.000 0.490 15 F N 1.007 120.976 119.950 0.032 0.000 2.507 15 F HA 0.576 5.103 4.527 -0.000 0.000 0.325 15 F C -0.148 175.666 175.800 0.024 0.000 1.116 15 F CA -0.456 57.561 58.000 0.028 0.000 0.930 15 F CB 2.550 41.565 39.000 0.024 0.000 1.146 15 F HN 0.300 nan 8.300 nan 0.000 0.447 16 V N 2.127 122.159 119.914 0.196 0.000 2.638 16 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 16 V C -0.448 175.709 176.094 0.105 0.000 1.052 16 V CA -0.699 61.672 62.300 0.119 0.000 0.885 16 V CB 2.282 34.151 31.823 0.078 0.000 0.999 16 V HN 0.731 nan 8.190 nan 0.000 0.424 17 T N 3.909 118.507 114.554 0.074 0.000 2.767 17 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 17 T C -0.374 174.351 174.700 0.043 0.000 0.973 17 T CA -0.053 62.080 62.100 0.055 0.000 0.996 17 T CB 0.494 69.378 68.868 0.027 0.000 0.927 17 T HN 0.763 nan 8.240 nan 0.000 0.456 18 C N 6.185 125.511 119.300 0.044 0.000 2.454 18 C HA 0.504 4.963 4.460 -0.000 0.000 0.336 18 C C -0.851 174.159 174.990 0.032 0.000 1.189 18 C CA -1.549 57.491 59.018 0.037 0.000 1.877 18 C CB 2.131 29.892 27.740 0.036 0.000 2.348 18 C HN 0.647 nan 8.230 nan 0.000 0.508 19 P HA -0.086 nan 4.420 nan 0.000 0.219 19 P C -0.276 177.035 177.300 0.018 0.000 1.150 19 P CA 1.507 64.621 63.100 0.023 0.000 0.814 19 P CB 0.146 31.852 31.700 0.010 0.000 0.787 20 N N -2.969 115.740 118.700 0.016 0.000 3.106 20 N HA 0.118 4.858 4.740 -0.000 0.000 0.253 20 N C 0.589 176.110 175.510 0.018 0.000 1.506 20 N CA -0.811 52.248 53.050 0.015 0.000 0.876 20 N CB 0.228 38.720 38.487 0.007 0.000 1.452 20 N HN -0.400 nan 8.380 nan 0.000 0.542 21 E N 0.107 120.318 120.200 0.017 0.000 2.085 21 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 21 E C 1.143 177.754 176.600 0.019 0.000 0.994 21 E CA 1.393 57.804 56.400 0.020 0.000 0.801 21 E CB -0.059 29.652 29.700 0.018 0.000 0.743 21 E HN 0.651 nan 8.360 nan 0.000 0.453 22 K N 0.782 121.190 120.400 0.014 0.000 2.057 22 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 22 K C 2.108 178.717 176.600 0.015 0.000 1.050 22 K CA 1.130 57.424 56.287 0.013 0.000 0.935 22 K CB 0.099 32.604 32.500 0.007 0.000 0.715 22 K HN -0.078 nan 8.250 nan 0.000 0.439 23 V N 1.556 121.477 119.914 0.013 0.000 2.358 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 23 V C 2.558 178.669 176.094 0.028 0.000 1.047 23 V CA 1.830 64.139 62.300 0.015 0.000 1.035 23 V CB -0.935 30.891 31.823 0.005 0.000 0.658 23 V HN 0.498 nan 8.190 nan 0.000 0.452 24 A N 0.032 122.870 122.820 0.030 0.000 1.873 24 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 24 A C 2.341 179.951 177.584 0.042 0.000 1.193 24 A CA 2.231 54.291 52.037 0.039 0.000 0.629 24 A CB -0.538 18.484 19.000 0.037 0.000 0.826 24 A HN 0.496 nan 8.150 nan 0.000 0.447 25 K N -0.470 119.952 120.400 0.036 0.000 2.032 25 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 25 K C 1.995 178.621 176.600 0.044 0.000 1.048 25 K CA 1.672 57.980 56.287 0.036 0.000 0.927 25 K CB -0.311 32.206 32.500 0.028 0.000 0.712 25 K HN 0.675 nan 8.250 nan 0.000 0.441 26 E N 0.731 120.958 120.200 0.045 0.000 2.070 26 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 26 E C 2.162 178.818 176.600 0.094 0.000 1.004 26 E CA 1.256 57.691 56.400 0.058 0.000 0.805 26 E CB -0.245 29.483 29.700 0.047 0.000 0.744 26 E HN 0.306 nan 8.360 nan 0.000 0.451 27 I N 1.189 121.819 120.570 0.100 0.000 2.179 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 27 I C 2.675 178.878 176.117 0.143 0.000 1.088 27 I CA 0.995 62.392 61.300 0.161 0.000 1.357 27 I CB -0.490 37.580 38.000 0.116 0.000 1.051 27 I HN 0.078 nan 8.210 nan 0.000 0.409 28 A N 1.260 124.132 122.820 0.085 0.000 1.883 28 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 28 A C 2.401 180.010 177.584 0.042 0.000 1.186 28 A CA 1.735 53.807 52.037 0.058 0.000 0.624 28 A CB -0.658 18.369 19.000 0.044 0.000 0.822 28 A HN 0.345 nan 8.150 nan 0.000 0.444 29 R N -0.363 120.164 120.500 0.044 0.000 2.083 29 R HA -0.103 4.236 4.340 -0.000 0.000 0.237 29 R C 2.529 178.833 176.300 0.007 0.000 1.137 29 R CA 1.332 57.447 56.100 0.025 0.000 0.951 29 R CB -0.654 29.662 30.300 0.027 0.000 0.851 29 R HN 0.507 nan 8.270 nan 0.000 0.434 30 A N 1.381 124.223 122.820 0.037 0.000 1.859 30 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 30 A C 2.474 179.957 177.584 -0.170 0.000 1.198 30 A CA 2.231 54.265 52.037 -0.005 0.000 0.629 30 A CB -1.129 17.991 19.000 0.199 0.000 0.830 30 A HN 0.288 nan 8.150 nan 0.000 0.446 31 V N -2.278 117.565 119.914 -0.119 0.000 2.469 31 V HA -0.172 3.948 4.120 -0.000 0.000 0.251 31 V C 2.110 178.101 176.094 -0.171 0.000 1.064 31 V CA 2.355 64.527 62.300 -0.212 0.000 1.066 31 V CB -1.134 30.657 31.823 -0.054 0.000 0.667 31 V HN 0.211 nan 8.190 nan 0.000 0.461 32 V N 0.235 120.086 119.914 -0.106 0.000 2.488 32 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 32 V C 2.673 178.701 176.094 -0.109 0.000 1.046 32 V CA 2.132 64.375 62.300 -0.095 0.000 1.053 32 V CB -0.373 31.426 31.823 -0.040 0.000 0.679 32 V HN 0.631 nan 8.190 nan 0.000 0.458 33 E N 0.196 120.334 120.200 -0.103 0.000 2.077 33 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 33 E C 2.066 178.584 176.600 -0.136 0.000 0.989 33 E CA 1.057 57.398 56.400 -0.099 0.000 0.800 33 E CB 0.027 29.682 29.700 -0.075 0.000 0.746 33 E HN 0.486 nan 8.360 nan 0.000 0.452 34 K N -0.082 120.198 120.400 -0.201 0.000 2.525 34 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 34 K C 0.048 176.524 176.600 -0.206 0.000 1.029 34 K CA 0.224 56.371 56.287 -0.234 0.000 1.029 34 K CB 0.203 32.472 32.500 -0.385 0.000 0.814 34 K HN 0.070 nan 8.250 nan 0.000 0.503 35 R N -0.165 120.221 120.500 -0.190 0.000 3.656 35 R HA -0.168 4.172 4.340 -0.000 0.000 0.297 35 R C 0.600 176.784 176.300 -0.194 0.000 1.166 35 R CA 0.201 56.187 56.100 -0.191 0.000 0.799 35 R CB -2.300 27.892 30.300 -0.180 0.000 1.285 35 R HN 0.212 nan 8.270 nan 0.000 0.477 36 L N -0.698 120.408 121.223 -0.195 0.000 2.529 36 L HA 0.267 4.606 4.340 -0.000 0.000 0.223 36 L C 0.947 177.734 176.870 -0.138 0.000 1.113 36 L CA 0.760 55.501 54.840 -0.165 0.000 0.861 36 L CB 0.399 42.350 42.059 -0.180 0.000 1.012 36 L HN 0.362 nan 8.230 nan 0.000 0.461 37 A N -1.552 121.178 122.820 -0.150 0.000 2.572 37 A HA 0.725 5.044 4.320 -0.000 0.000 0.295 37 A C 0.199 177.677 177.584 -0.177 0.000 1.072 37 A CA 0.082 52.040 52.037 -0.132 0.000 0.691 37 A CB 1.189 20.143 19.000 -0.076 0.000 1.291 37 A HN -0.036 nan 8.150 nan 0.000 0.404 38 A N -0.229 122.467 122.820 -0.207 0.000 1.943 38 A HA 0.444 4.764 4.320 -0.000 0.000 0.213 38 A C 1.055 178.605 177.584 -0.058 0.000 1.181 38 A CA 1.557 53.397 52.037 -0.329 0.000 0.653 38 A CB -0.827 17.839 19.000 -0.557 0.000 0.833 38 A HN 2.411 nan 8.150 nan 0.000 0.451 39 C N -3.595 115.737 119.300 0.052 0.000 3.307 39 C HA 0.711 5.171 4.460 -0.000 0.000 0.333 39 C C -1.247 173.786 174.990 0.071 0.000 1.291 39 C CA -0.967 58.136 59.018 0.141 0.000 1.273 39 C CB 0.996 28.931 27.740 0.325 0.000 1.580 39 C HN 0.300 nan 8.230 nan 0.000 0.481 40 V N 3.059 123.008 119.914 0.058 0.000 2.577 40 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 40 V C -1.046 175.064 176.094 0.027 0.000 1.042 40 V CA -0.303 62.012 62.300 0.024 0.000 0.872 40 V CB 1.924 33.760 31.823 0.022 0.000 0.998 40 V HN 0.892 nan 8.190 nan 0.000 0.423 41 N N 5.130 123.834 118.700 0.007 0.000 2.422 41 N HA 0.541 5.281 4.740 -0.000 0.000 0.266 41 N C -0.875 174.646 175.510 0.018 0.000 1.007 41 N CA -0.298 52.759 53.050 0.012 0.000 0.941 41 N CB 2.129 40.618 38.487 0.003 0.000 1.115 41 N HN 0.546 nan 8.380 nan 0.000 0.492 42 L N 3.038 124.278 121.223 0.028 0.000 2.282 42 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 42 L C 0.156 177.051 176.870 0.041 0.000 1.033 42 L CA -0.608 54.254 54.840 0.037 0.000 0.807 42 L CB 1.091 43.170 42.059 0.034 0.000 1.209 42 L HN 0.306 nan 8.230 nan 0.000 0.423 43 I N 5.501 126.103 120.570 0.053 0.000 2.390 43 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 43 I C -2.070 174.076 176.117 0.048 0.000 1.016 43 I CA -1.682 59.651 61.300 0.054 0.000 1.151 43 I CB 1.823 39.869 38.000 0.078 0.000 1.293 43 I HN 0.388 nan 8.210 nan 0.000 0.458 44 P HA 0.096 nan 4.420 nan 0.000 0.284 44 P C -0.576 176.742 177.300 0.031 0.000 1.292 44 P CA -0.194 62.925 63.100 0.032 0.000 0.800 44 P CB 0.682 32.397 31.700 0.026 0.000 1.188 45 Q N -1.005 118.811 119.800 0.027 0.000 2.435 45 Q HA -0.218 4.122 4.340 -0.000 0.000 0.286 45 Q C -0.402 175.614 176.000 0.027 0.000 1.229 45 Q CA 0.636 56.453 55.803 0.024 0.000 0.884 45 Q CB -2.559 26.191 28.738 0.020 0.000 1.245 45 Q HN 0.561 nan 8.270 nan 0.000 0.488 46 I N -1.495 119.095 120.570 0.032 0.000 2.638 46 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 46 I C -0.276 175.862 176.117 0.035 0.000 1.088 46 I CA -0.000 61.320 61.300 0.034 0.000 1.397 46 I CB 1.651 39.675 38.000 0.040 0.000 1.414 46 I HN 0.118 nan 8.210 nan 0.000 0.566 47 T N 5.081 119.656 114.554 0.035 0.000 2.786 47 T HA 0.423 4.773 4.350 -0.000 0.000 0.283 47 T C -0.414 174.319 174.700 0.054 0.000 0.992 47 T CA -0.470 61.654 62.100 0.040 0.000 0.954 47 T CB 1.115 70.000 68.868 0.029 0.000 0.934 47 T HN 0.710 nan 8.240 nan 0.000 0.440 48 S N 3.040 118.790 115.700 0.083 0.000 2.472 48 S HA 0.686 5.156 4.470 -0.000 0.000 0.303 48 S C -0.472 174.238 174.600 0.183 0.000 1.099 48 S CA -0.685 57.594 58.200 0.132 0.000 1.077 48 S CB 0.840 64.133 63.200 0.155 0.000 1.031 48 S HN 0.555 nan 8.310 nan 0.000 0.487 49 I N 3.929 124.613 120.570 0.190 0.000 2.478 49 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 49 I C -1.227 175.020 176.117 0.218 0.000 1.042 49 I CA -0.648 60.714 61.300 0.104 0.000 1.067 49 I CB 1.344 39.368 38.000 0.039 0.000 1.233 49 I HN 0.774 nan 8.210 nan 0.000 0.431 50 Y N 3.292 123.610 120.300 0.031 0.000 2.713 50 Y HA 0.522 5.072 4.550 -0.000 0.000 0.335 50 Y C -1.098 174.847 175.900 0.075 0.000 1.222 50 Y CA -1.494 56.633 58.100 0.044 0.000 1.061 50 Y CB 0.577 39.065 38.460 0.047 0.000 1.314 50 Y HN 0.275 nan 8.280 nan 0.000 0.453 51 E N 1.921 122.212 120.200 0.151 0.000 2.316 51 E HA 0.024 4.374 4.350 -0.000 0.000 0.275 51 E C -1.447 175.338 176.600 0.307 0.000 1.029 51 E CA 0.088 56.561 56.400 0.120 0.000 0.871 51 E CB 1.313 31.068 29.700 0.093 0.000 1.022 51 E HN 0.777 nan 8.360 nan 0.000 0.418 52 W N 3.885 125.170 121.300 -0.026 0.000 2.715 52 W HA 0.155 4.815 4.660 -0.000 0.000 0.331 52 W C -0.440 176.081 176.519 0.004 0.000 1.031 52 W CA -0.731 56.638 57.345 0.039 0.000 1.237 52 W CB 0.732 30.220 29.460 0.047 0.000 1.378 52 W HN 0.569 nan 8.180 nan 0.000 0.454 53 K N 4.034 124.019 120.400 -0.692 0.000 3.071 53 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 53 K C 0.819 177.271 176.600 -0.246 0.000 0.977 53 K CA 1.335 57.279 56.287 -0.572 0.000 0.721 53 K CB -1.482 30.605 32.500 -0.689 0.000 1.293 53 K HN 1.054 nan 8.250 nan 0.000 0.475 54 G N -0.821 107.887 108.800 -0.154 0.000 2.176 54 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.232 54 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.232 54 G C -0.250 174.627 174.900 -0.037 0.000 0.986 54 G CA 0.408 45.462 45.100 -0.078 0.000 0.643 54 G HN 0.157 nan 8.290 nan 0.000 0.522 55 K N 0.177 120.568 120.400 -0.016 0.000 2.468 55 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 55 K C 0.238 176.829 176.600 -0.014 0.000 0.932 55 K CA -0.908 55.377 56.287 -0.003 0.000 0.794 55 K CB 2.041 34.550 32.500 0.015 0.000 1.241 55 K HN 0.202 nan 8.250 nan 0.000 0.428 56 I N 3.081 123.628 120.570 -0.039 0.000 2.668 56 I HA -0.061 4.108 4.170 -0.000 0.000 0.285 56 I C 0.868 176.900 176.117 -0.142 0.000 1.168 56 I CA 0.796 62.043 61.300 -0.088 0.000 1.424 56 I CB 0.283 38.246 38.000 -0.062 0.000 1.377 56 I HN 0.257 nan 8.210 nan 0.000 0.560 57 E N 6.990 126.999 120.200 -0.318 0.000 2.232 57 E HA 0.470 4.820 4.350 -0.000 0.000 0.264 57 E C -0.847 175.583 176.600 -0.283 0.000 0.973 57 E CA -0.710 55.484 56.400 -0.344 0.000 0.849 57 E CB 1.909 31.256 29.700 -0.588 0.000 1.198 57 E HN 0.508 nan 8.360 nan 0.000 0.407 58 E N 1.545 121.661 120.200 -0.139 0.000 2.241 58 E HA 0.358 4.708 4.350 -0.000 0.000 0.263 58 E C -1.328 175.273 176.600 0.002 0.000 0.882 58 E CA -0.652 55.720 56.400 -0.047 0.000 0.769 58 E CB 1.661 31.346 29.700 -0.025 0.000 1.185 58 E HN 0.233 nan 8.360 nan 0.000 0.415 59 D N 1.005 121.444 120.400 0.065 0.000 2.269 59 D HA 0.243 4.883 4.640 -0.000 0.000 0.244 59 D C -0.759 175.575 176.300 0.057 0.000 0.992 59 D CA -0.522 53.522 54.000 0.073 0.000 0.894 59 D CB 1.982 42.859 40.800 0.128 0.000 1.248 59 D HN 0.212 nan 8.370 nan 0.000 0.468 60 S N 0.775 116.499 115.700 0.041 0.000 2.429 60 S HA 0.407 4.877 4.470 -0.000 0.000 0.302 60 S C -0.572 174.050 174.600 0.036 0.000 1.115 60 S CA -0.526 57.694 58.200 0.034 0.000 1.095 60 S CB 0.231 63.444 63.200 0.023 0.000 0.987 60 S HN 0.290 nan 8.310 nan 0.000 0.474 61 E N 2.599 122.822 120.200 0.039 0.000 2.442 61 E HA 0.579 4.929 4.350 -0.000 0.000 0.261 61 E C -1.321 175.302 176.600 0.038 0.000 0.935 61 E CA -1.098 55.325 56.400 0.038 0.000 0.856 61 E CB 1.386 31.112 29.700 0.042 0.000 1.571 61 E HN 0.388 nan 8.360 nan 0.000 0.431 62 V N 1.444 121.383 119.914 0.041 0.000 2.656 62 V HA 0.310 4.430 4.120 -0.000 0.000 0.307 62 V C -1.036 175.094 176.094 0.060 0.000 1.051 62 V CA -0.839 61.489 62.300 0.046 0.000 0.893 62 V CB 1.835 33.681 31.823 0.039 0.000 0.999 62 V HN 0.416 nan 8.190 nan 0.000 0.426 63 L N 5.783 127.052 121.223 0.076 0.000 2.307 63 L HA 0.693 5.033 4.340 -0.000 0.000 0.284 63 L C -0.373 176.565 176.870 0.112 0.000 1.023 63 L CA -0.154 54.754 54.840 0.113 0.000 0.810 63 L CB 1.543 43.687 42.059 0.142 0.000 1.231 63 L HN 0.646 nan 8.230 nan 0.000 0.423 64 M N 6.012 125.678 119.600 0.110 0.000 2.268 64 M HA 0.449 4.929 4.480 -0.000 0.000 0.344 64 M C -0.563 175.736 176.300 -0.002 0.000 1.106 64 M CA -0.283 55.051 55.300 0.058 0.000 1.010 64 M CB 1.760 34.386 32.600 0.043 0.000 1.649 64 M HN 0.629 nan 8.290 nan 0.000 0.443 65 M N 4.666 124.202 119.600 -0.107 0.000 2.149 65 M HA 0.577 5.056 4.480 -0.000 0.000 0.342 65 M C -1.673 174.488 176.300 -0.232 0.000 1.068 65 M CA -0.280 54.784 55.300 -0.393 0.000 0.991 65 M CB 0.860 33.222 32.600 -0.395 0.000 1.596 65 M HN 0.678 nan 8.290 nan 0.000 0.439 66 I N 4.709 125.139 120.570 -0.234 0.000 2.436 66 I HA 0.402 4.571 4.170 -0.000 0.000 0.289 66 I C -0.810 175.257 176.117 -0.084 0.000 1.010 66 I CA -1.003 60.235 61.300 -0.103 0.000 1.098 66 I CB 1.855 39.819 38.000 -0.061 0.000 1.266 66 I HN 0.531 nan 8.210 nan 0.000 0.434 67 K N 3.520 123.905 120.400 -0.025 0.000 2.185 67 K HA 0.746 5.066 4.320 -0.000 0.000 0.269 67 K C -0.346 176.237 176.600 -0.029 0.000 0.987 67 K CA -0.386 55.902 56.287 0.003 0.000 0.865 67 K CB 1.777 34.337 32.500 0.100 0.000 1.090 67 K HN 0.645 nan 8.250 nan 0.000 0.450 68 T N 0.458 114.995 114.554 -0.029 0.000 2.693 68 T HA 0.246 4.595 4.350 -0.000 0.000 0.304 68 T C -1.324 173.359 174.700 -0.028 0.000 1.471 68 T CA -0.724 61.338 62.100 -0.064 0.000 0.993 68 T CB 0.662 69.489 68.868 -0.068 0.000 1.554 68 T HN 0.515 nan 8.240 nan 0.000 0.496 69 Q N 1.012 120.784 119.800 -0.046 0.000 2.392 69 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 69 Q C 1.005 177.010 176.000 0.009 0.000 1.003 69 Q CA -0.083 55.720 55.803 -0.000 0.000 0.888 69 Q CB 0.939 29.660 28.738 -0.028 0.000 1.260 69 Q HN 0.663 nan 8.270 nan 0.000 0.435 70 S N 0.649 116.370 115.700 0.036 0.000 2.368 70 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 70 S C 1.854 176.463 174.600 0.015 0.000 1.029 70 S CA 1.423 59.642 58.200 0.031 0.000 0.988 70 S CB -0.108 63.116 63.200 0.040 0.000 0.838 70 S HN 0.809 nan 8.310 nan 0.000 0.462 71 S N 1.168 116.875 115.700 0.011 0.000 2.474 71 S HA 0.051 4.520 4.470 -0.000 0.000 0.235 71 S C 1.421 176.014 174.600 -0.012 0.000 0.997 71 S CA 0.509 58.710 58.200 0.001 0.000 0.949 71 S CB -0.284 62.917 63.200 0.002 0.000 0.766 71 S HN 0.222 nan 8.310 nan 0.000 0.517 72 L N 1.419 122.628 121.223 -0.022 0.000 2.558 72 L HA 0.299 4.639 4.340 -0.000 0.000 0.225 72 L C 2.229 179.091 176.870 -0.014 0.000 1.128 72 L CA 0.215 55.036 54.840 -0.032 0.000 0.868 72 L CB -0.970 41.053 42.059 -0.059 0.000 1.006 72 L HN 0.207 nan 8.230 nan 0.000 0.454 73 V N 1.070 120.984 119.914 -0.000 0.000 2.324 73 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 73 V C -0.063 176.041 176.094 0.017 0.000 1.060 73 V CA 1.911 64.218 62.300 0.012 0.000 1.042 73 V CB -1.432 30.404 31.823 0.021 0.000 0.650 73 V HN 0.330 nan 8.190 nan 0.000 0.450 74 P HA -0.140 nan 4.420 nan 0.000 0.215 74 P C 1.635 178.947 177.300 0.021 0.000 1.153 74 P CA 2.011 65.120 63.100 0.015 0.000 0.853 74 P CB -0.130 31.576 31.700 0.009 0.000 0.788 75 A N -0.860 121.970 122.820 0.017 0.000 1.968 75 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 75 A C 2.191 179.814 177.584 0.065 0.000 1.169 75 A CA 0.880 52.935 52.037 0.030 0.000 0.638 75 A CB -1.541 17.459 19.000 0.001 0.000 0.812 75 A HN 0.135 nan 8.150 nan 0.000 0.446 76 L N -0.574 120.679 121.223 0.049 0.000 2.056 76 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 76 L C 2.552 179.496 176.870 0.124 0.000 1.078 76 L CA 2.025 56.917 54.840 0.087 0.000 0.749 76 L CB -0.425 41.662 42.059 0.046 0.000 0.901 76 L HN 0.381 nan 8.230 nan 0.000 0.433 77 T N -0.610 113.987 114.554 0.071 0.000 2.777 77 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 77 T C 1.557 176.278 174.700 0.035 0.000 1.040 77 T CA 1.600 63.730 62.100 0.050 0.000 1.141 77 T CB -0.112 68.774 68.868 0.031 0.000 0.868 77 T HN 0.521 nan 8.240 nan 0.000 0.444 78 E N 0.655 120.881 120.200 0.043 0.000 2.153 78 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 78 E C 1.860 178.485 176.600 0.042 0.000 0.988 78 E CA 1.056 57.471 56.400 0.025 0.000 0.811 78 E CB -0.518 29.200 29.700 0.030 0.000 0.746 78 E HN 0.518 nan 8.360 nan 0.000 0.466 79 F N 0.540 120.474 119.950 -0.027 0.000 2.206 79 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 79 F C 1.880 177.667 175.800 -0.021 0.000 1.090 79 F CA 1.058 59.044 58.000 -0.024 0.000 1.323 79 F CB -0.248 38.739 39.000 -0.022 0.000 1.028 79 F HN -0.048 nan 8.300 nan 0.000 0.492 80 V N 1.035 120.908 119.914 -0.068 0.000 2.307 80 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 80 V C 2.550 178.531 176.094 -0.188 0.000 1.045 80 V CA 2.061 64.282 62.300 -0.131 0.000 1.024 80 V CB -0.676 31.157 31.823 0.015 0.000 0.651 80 V HN 0.237 nan 8.190 nan 0.000 0.449 81 R N 0.759 121.169 120.500 -0.149 0.000 2.136 81 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 81 R C 1.547 177.638 176.300 -0.348 0.000 1.131 81 R CA 1.773 57.742 56.100 -0.219 0.000 0.937 81 R CB -0.663 29.529 30.300 -0.181 0.000 0.863 81 R HN 0.594 nan 8.270 nan 0.000 0.435 82 S N -0.210 115.317 115.700 -0.287 0.000 2.558 82 S HA 0.034 4.504 4.470 -0.000 0.000 0.288 82 S C 1.125 175.534 174.600 -0.319 0.000 1.318 82 S CA 0.170 58.216 58.200 -0.256 0.000 1.056 82 S CB 1.457 64.523 63.200 -0.224 0.000 0.853 82 S HN 0.242 nan 8.310 nan 0.000 0.505 83 V N 3.255 123.051 119.914 -0.198 0.000 0.362 83 V HA -0.268 3.852 4.120 -0.000 0.000 0.090 83 V C 1.075 177.120 176.094 -0.081 0.000 2.832 83 V CA 1.896 64.059 62.300 -0.229 0.000 3.858 83 V CB -2.619 28.860 31.823 -0.573 0.000 1.109 83 V HN 1.297 nan 8.190 nan 0.000 1.166 84 H N -0.725 118.251 119.070 -0.155 0.000 4.210 84 H HA -0.180 4.376 4.556 -0.000 0.000 0.165 84 H C -1.442 173.841 175.328 -0.075 0.000 0.866 84 H CA 1.076 57.068 56.048 -0.094 0.000 1.239 84 H CB -0.690 29.022 29.762 -0.083 0.000 0.978 84 H HN 0.613 nan 8.280 nan 0.000 0.391 85 P HA 0.165 nan 4.420 nan 0.000 0.214 85 P C -0.967 176.320 177.300 -0.021 0.000 1.849 85 P CA 0.540 63.574 63.100 -0.109 0.000 1.022 85 P CB -0.593 31.031 31.700 -0.126 0.000 1.912 86 Y N 0.183 120.484 120.300 0.002 0.000 2.805 86 Y HA 0.246 4.795 4.550 -0.000 0.000 0.321 86 Y C 1.833 177.839 175.900 0.177 0.000 1.203 86 Y CA -0.758 57.340 58.100 -0.003 0.000 1.165 86 Y CB 1.542 39.972 38.460 -0.050 0.000 1.371 86 Y HN -0.154 nan 8.280 nan 0.000 0.564 87 E N 0.149 120.806 120.200 0.762 0.000 2.072 87 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 87 E C -0.433 176.366 176.600 0.332 0.000 0.982 87 E CA 0.851 57.599 56.400 0.580 0.000 0.803 87 E CB 0.048 30.031 29.700 0.473 0.000 0.755 87 E HN 0.146 nan 8.360 nan 0.000 0.453 88 V N 1.248 121.273 119.914 0.185 0.000 2.257 88 V HA 0.512 4.632 4.120 -0.000 0.000 0.269 88 V C -0.640 175.477 176.094 0.039 0.000 1.040 88 V CA -0.600 61.740 62.300 0.067 0.000 0.813 88 V CB 0.141 31.976 31.823 0.020 0.000 1.065 88 V HN 0.238 nan 8.190 nan 0.000 0.457 89 A N 5.281 128.137 122.820 0.061 0.000 2.573 89 A HA 0.124 4.444 4.320 -0.000 0.000 0.250 89 A C 0.357 177.946 177.584 0.008 0.000 1.049 89 A CA 0.346 52.402 52.037 0.032 0.000 0.767 89 A CB -0.193 18.813 19.000 0.010 0.000 0.965 89 A HN 0.890 nan 8.150 nan 0.000 0.514 90 E N 1.395 121.598 120.200 0.004 0.000 2.001 90 E HA 0.385 4.735 4.350 -0.000 0.000 0.279 90 E C -0.491 176.129 176.600 0.033 0.000 1.045 90 E CA -0.177 56.224 56.400 0.001 0.000 0.833 90 E CB 1.382 31.066 29.700 -0.026 0.000 1.077 90 E HN 0.531 nan 8.360 nan 0.000 0.397 91 V N 5.242 125.179 119.914 0.038 0.000 2.531 91 V HA 0.667 4.786 4.120 -0.000 0.000 0.301 91 V C -0.892 175.243 176.094 0.068 0.000 1.034 91 V CA -0.644 61.694 62.300 0.063 0.000 0.865 91 V CB 0.897 32.752 31.823 0.054 0.000 0.995 91 V HN 0.620 nan 8.190 nan 0.000 0.424 92 I N 4.107 124.741 120.570 0.107 0.000 2.689 92 I HA 1.027 5.196 4.170 -0.000 0.000 0.299 92 I C -0.378 175.831 176.117 0.152 0.000 1.059 92 I CA -0.946 60.420 61.300 0.110 0.000 1.055 92 I CB 2.180 40.242 38.000 0.103 0.000 1.243 92 I HN 0.835 nan 8.210 nan 0.000 0.425 93 A N 6.080 128.972 122.820 0.120 0.000 2.356 93 A HA 0.857 5.177 4.320 -0.000 0.000 0.310 93 A C -1.194 176.463 177.584 0.122 0.000 1.075 93 A CA -0.545 51.562 52.037 0.118 0.000 0.746 93 A CB 1.463 20.507 19.000 0.073 0.000 1.221 93 A HN 0.710 nan 8.150 nan 0.000 0.443 94 L N 3.824 125.136 121.223 0.148 0.000 2.329 94 L HA 0.537 4.877 4.340 -0.000 0.000 0.279 94 L C -2.122 174.816 176.870 0.113 0.000 1.014 94 L CA -1.755 53.165 54.840 0.133 0.000 0.814 94 L CB 2.308 44.478 42.059 0.185 0.000 1.257 94 L HN 0.507 nan 8.230 nan 0.000 0.424 95 P HA 0.085 nan 4.420 nan 0.000 0.276 95 P C -0.765 176.611 177.300 0.125 0.000 1.235 95 P CA -0.212 62.950 63.100 0.103 0.000 0.772 95 P CB 1.370 33.120 31.700 0.083 0.000 0.871 96 V N 4.943 124.954 119.914 0.161 0.000 2.385 96 V HA 0.063 4.182 4.120 -0.000 0.000 0.269 96 V C 1.549 177.807 176.094 0.273 0.000 1.043 96 V CA 0.175 62.582 62.300 0.179 0.000 0.906 96 V CB 0.916 32.835 31.823 0.160 0.000 0.995 96 V HN 0.547 nan 8.190 nan 0.000 0.467 97 E N 3.006 123.332 120.200 0.210 0.000 2.166 97 E HA 0.101 4.450 4.350 -0.000 0.000 0.192 97 E C 0.344 177.133 176.600 0.315 0.000 0.967 97 E CA 0.611 57.151 56.400 0.233 0.000 0.840 97 E CB 0.573 30.352 29.700 0.131 0.000 0.795 97 E HN 0.754 nan 8.360 nan 0.000 0.470 98 Q N -1.312 118.602 119.800 0.190 0.000 2.544 98 Q HA 0.644 4.984 4.340 -0.000 0.000 0.291 98 Q C -0.187 175.781 176.000 -0.053 0.000 1.068 98 Q CA -0.659 55.213 55.803 0.115 0.000 0.785 98 Q CB 2.844 31.631 28.738 0.082 0.000 1.481 98 Q HN 0.134 nan 8.270 nan 0.000 0.430 99 G N 0.569 109.309 108.800 -0.100 0.000 2.399 99 G HA2 0.002 3.962 3.960 -0.000 0.000 0.256 99 G HA3 0.002 3.962 3.960 -0.000 0.000 0.256 99 G C -1.786 173.077 174.900 -0.062 0.000 1.236 99 G CA -0.911 44.133 45.100 -0.093 0.000 0.914 99 G HN 0.571 nan 8.290 nan 0.000 0.482 100 N N 1.446 120.140 118.700 -0.011 0.000 2.437 100 N HA 0.380 5.120 4.740 -0.000 0.000 0.243 100 N C -1.464 174.095 175.510 0.082 0.000 1.041 100 N CA -1.703 51.369 53.050 0.037 0.000 0.940 100 N CB 1.947 40.455 38.487 0.035 0.000 1.133 100 N HN 0.006 nan 8.380 nan 0.000 0.506 101 P HA -0.173 nan 4.420 nan 0.000 0.216 101 P C -1.551 175.835 177.300 0.143 0.000 1.157 101 P CA 1.494 64.646 63.100 0.087 0.000 0.880 101 P CB -0.528 31.224 31.700 0.087 0.000 0.791 102 P HA -0.207 nan 4.420 nan 0.000 0.218 102 P C 1.500 178.940 177.300 0.233 0.000 1.149 102 P CA 1.384 64.594 63.100 0.184 0.000 0.817 102 P CB -0.433 31.340 31.700 0.120 0.000 0.785 103 Y N 0.789 121.146 120.300 0.095 0.000 2.200 103 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 103 Y C 2.159 178.198 175.900 0.231 0.000 1.137 103 Y CA 1.163 59.335 58.100 0.120 0.000 1.163 103 Y CB -0.879 37.594 38.460 0.021 0.000 0.988 103 Y HN -0.269 nan 8.280 nan 0.000 0.518 104 L N -0.090 121.110 121.223 -0.039 0.000 2.156 104 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 104 L C 2.330 179.229 176.870 0.049 0.000 1.095 104 L CA 1.937 56.717 54.840 -0.100 0.000 0.770 104 L CB -1.695 40.252 42.059 -0.187 0.000 0.914 104 L HN 0.410 nan 8.230 nan 0.000 0.439 105 H N -1.964 117.140 119.070 0.056 0.000 2.387 105 H HA -0.270 4.286 4.556 -0.000 0.000 0.299 105 H C 2.070 177.463 175.328 0.110 0.000 1.090 105 H CA 2.043 58.146 56.048 0.092 0.000 1.332 105 H CB -0.312 29.504 29.762 0.091 0.000 1.386 105 H HN 0.365 nan 8.280 nan 0.000 0.516 106 W N 0.411 121.580 121.300 -0.217 0.000 2.374 106 W HA -0.139 4.522 4.660 0.000 0.000 0.288 106 W C 1.821 178.170 176.519 -0.284 0.000 1.218 106 W CA 1.766 58.955 57.345 -0.260 0.000 1.245 106 W CB -0.426 28.923 29.460 -0.186 0.000 1.126 106 W HN 0.047 nan 8.180 nan 0.000 0.545 107 V N 0.428 120.124 119.914 -0.363 0.000 2.295 107 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 107 V C 2.302 178.153 176.094 -0.406 0.000 1.049 107 V CA 2.494 64.477 62.300 -0.528 0.000 1.024 107 V CB -1.437 30.201 31.823 -0.308 0.000 0.648 107 V HN 0.430 nan 8.190 nan 0.000 0.447 108 H N 0.448 119.331 119.070 -0.312 0.000 2.321 108 H HA -0.226 4.330 4.556 -0.000 0.000 0.300 108 H C 2.416 177.553 175.328 -0.318 0.000 1.087 108 H CA 2.223 58.128 56.048 -0.238 0.000 1.319 108 H CB -0.086 29.611 29.762 -0.109 0.000 1.379 108 H HN 0.575 nan 8.280 nan 0.000 0.501 109 Q N 1.036 120.638 119.800 -0.329 0.000 2.050 109 Q HA -0.127 4.212 4.340 -0.000 0.000 0.202 109 Q C 2.268 178.025 176.000 -0.405 0.000 0.980 109 Q CA 2.260 57.858 55.803 -0.342 0.000 0.840 109 Q CB -0.431 28.125 28.738 -0.303 0.000 0.898 109 Q HN 0.516 nan 8.270 nan 0.000 0.424 110 V N -0.077 119.488 119.914 -0.582 0.000 3.383 110 V HA -0.026 4.094 4.120 -0.000 0.000 0.272 110 V C 1.603 177.447 176.094 -0.416 0.000 1.181 110 V CA 1.565 63.550 62.300 -0.524 0.000 1.171 110 V CB -0.851 30.510 31.823 -0.770 0.000 0.800 110 V HN 0.597 nan 8.190 nan 0.000 0.515 111 T N -2.292 112.010 114.554 -0.419 0.000 3.040 111 T HA 0.213 4.563 4.350 -0.000 0.000 0.266 111 T C 0.740 175.243 174.700 -0.328 0.000 1.005 111 T CA 0.258 62.158 62.100 -0.333 0.000 0.906 111 T CB -0.083 68.600 68.868 -0.309 0.000 1.082 111 T HN 0.833 nan 8.240 nan 0.000 0.531 112 E N 2.180 122.150 120.200 -0.383 0.000 2.428 112 E HA 0.199 4.548 4.350 -0.000 0.000 0.257 112 E C -0.655 175.807 176.600 -0.230 0.000 1.197 112 E CA -0.196 55.971 56.400 -0.388 0.000 0.974 112 E CB 0.633 30.062 29.700 -0.452 0.000 0.976 112 E HN 0.344 nan 8.360 nan 0.000 0.463 113 S N 0.000 115.589 115.700 -0.185 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 113 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517