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 1yze_1_A DATA FIRST_RESID 65 DATA SEQUENCE WRSEATFQFT VERFXXXXXX VLSPPCFVRN LPWKIMVMPR XXXXXXXXXX DATA SEQUENCE VGFFLQCNAE SDSTSWSCHA QAVLKIIXXX XXXXXFSRRI SHLFFHKEND DATA SEQUENCE WGFSNFMAWX XXXXXXXXXX XXXKVTFEVF VQADAPHGV 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 65 W HA 0.000 nan 4.660 nan 0.000 0.303 65 W C 0.000 176.548 176.519 0.048 0.000 1.175 65 W CA 0.000 57.378 57.345 0.055 0.000 1.226 65 W CB 0.000 29.481 29.460 0.036 0.000 1.126 66 R N 2.694 123.097 120.500 -0.161 0.000 2.619 66 R HA 0.145 4.049 4.340 -0.726 0.000 0.268 66 R C 1.050 177.421 176.300 0.119 0.000 0.990 66 R CA 1.253 57.319 56.100 -0.057 0.000 1.092 66 R CB 0.316 30.451 30.300 -0.275 0.000 0.935 66 R HN 0.073 nan 8.270 nan 0.000 0.415 67 S N 0.414 116.211 115.700 0.161 0.000 2.522 67 S HA -0.087 3.948 4.470 -0.726 0.000 0.227 67 S C 0.266 174.866 174.600 0.000 0.000 0.986 67 S CA 0.554 58.813 58.200 0.099 0.000 0.929 67 S CB -0.472 62.796 63.200 0.113 0.000 0.769 67 S HN 0.836 nan 8.310 nan 0.000 0.529 68 E N -0.508 119.689 120.200 -0.004 0.000 2.437 68 E HA 0.766 4.680 4.350 -0.726 0.000 0.280 68 E C -1.388 175.217 176.600 0.008 0.000 1.044 68 E CA -1.400 54.973 56.400 -0.044 0.000 0.826 68 E CB 1.334 31.085 29.700 0.086 0.000 1.358 68 E HN 0.238 nan 8.360 nan 0.000 0.459 69 A N 0.533 123.386 122.820 0.055 0.000 2.597 69 A HA 0.623 4.507 4.320 -0.726 0.000 0.292 69 A C -1.337 176.456 177.584 0.348 0.000 1.057 69 A CA -0.642 51.476 52.037 0.136 0.000 0.674 69 A CB 2.024 21.009 19.000 -0.026 0.000 1.278 69 A HN 0.439 nan 8.150 nan 0.000 0.416 70 T N 1.960 116.725 114.554 0.352 0.000 2.812 70 T HA 0.717 4.631 4.350 -0.726 0.000 0.282 70 T C -1.054 173.906 174.700 0.433 0.000 0.990 70 T CA -0.048 62.288 62.100 0.394 0.000 0.960 70 T CB 0.283 69.289 68.868 0.231 0.000 0.948 70 T HN 1.187 nan 8.240 nan 0.000 0.438 71 F N 0.843 120.868 119.950 0.125 0.000 2.613 71 F HA 0.788 4.877 4.527 -0.731 0.000 0.310 71 F C -0.838 175.060 175.800 0.163 0.000 1.085 71 F CA -1.533 56.539 58.000 0.121 0.000 0.945 71 F CB 1.410 40.471 39.000 0.102 0.000 1.298 71 F HN 0.521 nan 8.300 nan 0.000 0.455 72 Q N 2.002 121.920 119.800 0.197 0.000 2.423 72 Q HA 0.744 4.648 4.340 -0.726 0.000 0.278 72 Q C -2.178 173.983 176.000 0.268 0.000 1.097 72 Q CA -0.851 55.031 55.803 0.130 0.000 0.809 72 Q CB 3.285 32.072 28.738 0.080 0.000 1.391 72 Q HN 0.747 nan 8.270 nan 0.000 0.428 73 F N 0.941 120.932 119.950 0.067 0.000 2.536 73 F HA 0.481 4.572 4.527 -0.726 0.000 0.322 73 F C -1.291 174.586 175.800 0.128 0.000 1.144 73 F CA -0.605 57.457 58.000 0.104 0.000 0.924 73 F CB 2.205 41.264 39.000 0.098 0.000 1.181 73 F HN 0.617 nan 8.300 nan 0.000 0.438 74 T N 6.053 120.446 114.554 -0.269 0.000 2.771 74 T HA 0.480 4.395 4.350 -0.726 0.000 0.291 74 T C -0.545 173.779 174.700 -0.626 0.000 0.954 74 T CA -0.379 61.499 62.100 -0.371 0.000 1.045 74 T CB 1.072 69.842 68.868 -0.165 0.000 0.917 74 T HN 0.354 nan 8.240 nan 0.000 0.484 75 V N 5.165 124.820 119.914 -0.431 0.000 2.350 75 V HA 0.273 3.957 4.120 -0.726 0.000 0.276 75 V C 0.384 176.465 176.094 -0.022 0.000 1.028 75 V CA -0.859 61.302 62.300 -0.231 0.000 0.860 75 V CB 1.080 32.959 31.823 0.093 0.000 0.990 75 V HN 0.783 nan 8.190 nan 0.000 0.453 76 E N 4.151 124.352 120.200 0.002 0.000 2.314 76 E HA 0.338 4.252 4.350 -0.726 0.000 0.262 76 E C 0.783 177.441 176.600 0.097 0.000 1.093 76 E CA -0.705 55.719 56.400 0.041 0.000 0.908 76 E CB 0.462 30.181 29.700 0.032 0.000 1.091 76 E HN 0.446 nan 8.360 nan 0.000 0.425 77 R N 0.653 121.206 120.500 0.088 0.000 3.741 77 R HA -0.213 3.691 4.340 -0.726 0.000 0.292 77 R C -0.243 176.137 176.300 0.132 0.000 1.176 77 R CA 0.101 56.256 56.100 0.091 0.000 0.794 77 R CB -1.967 28.373 30.300 0.066 0.000 1.213 77 R HN 0.560 nan 8.270 nan 0.000 0.494 86 L N 1.686 122.971 121.223 0.103 0.000 2.283 86 L HA 0.961 4.866 4.340 -0.726 0.000 0.259 86 L C 0.210 176.761 176.870 -0.531 0.000 1.027 86 L CA -0.075 54.715 54.840 -0.083 0.000 0.828 86 L CB 2.210 44.227 42.059 -0.070 0.000 1.380 86 L HN 0.401 nan 8.230 nan 0.000 0.425 87 S N -0.740 114.467 115.700 -0.823 0.000 2.726 87 S HA 0.758 4.792 4.470 -0.726 0.000 0.308 87 S C -2.776 171.558 174.600 -0.443 0.000 1.115 87 S CA -1.424 55.971 58.200 -1.343 0.000 0.965 87 S CB 1.629 63.982 63.200 -1.412 0.000 1.145 87 S HN 0.273 nan 8.310 nan 0.000 0.532 88 P HA 0.323 nan 4.420 nan 0.000 0.271 88 P C -2.467 174.813 177.300 -0.035 0.000 1.233 88 P CA -1.076 61.979 63.100 -0.075 0.000 0.789 88 P CB -0.275 31.425 31.700 -0.000 0.000 0.951 89 P HA 0.054 nan 4.420 nan 0.000 0.275 89 P C -0.951 176.301 177.300 -0.080 0.000 1.228 89 P CA -0.019 63.031 63.100 -0.083 0.000 0.786 89 P CB 0.638 32.298 31.700 -0.068 0.000 0.927 90 C N 5.280 124.395 119.300 -0.307 0.000 2.356 90 C HA 0.534 4.558 4.460 -0.726 0.000 0.324 90 C C -0.539 174.285 174.990 -0.277 0.000 1.167 90 C CA -0.812 57.962 59.018 -0.406 0.000 1.420 90 C CB -1.670 25.294 27.740 -1.292 0.000 2.036 90 C HN 0.377 nan 8.230 nan 0.000 0.435 91 F N 4.813 124.674 119.950 -0.147 0.000 2.427 91 F HA 0.579 4.671 4.527 -0.724 0.000 0.352 91 F C 0.492 176.271 175.800 -0.036 0.000 1.100 91 F CA 0.024 58.007 58.000 -0.028 0.000 1.191 91 F CB 1.158 40.119 39.000 -0.065 0.000 1.128 91 F HN 0.302 nan 8.300 nan 0.000 0.533 92 V N 4.356 124.408 119.914 0.231 0.000 2.711 92 V HA 0.439 4.124 4.120 -0.726 0.000 0.304 92 V C -0.060 176.204 176.094 0.284 0.000 1.097 92 V CA -1.311 61.044 62.300 0.092 0.000 0.906 92 V CB 1.896 33.551 31.823 -0.281 0.000 1.015 92 V HN 0.690 nan 8.190 nan 0.000 0.427 93 R N 2.986 123.612 120.500 0.210 0.000 3.878 93 R HA -0.203 3.701 4.340 -0.726 0.000 0.330 93 R C 0.754 177.195 176.300 0.235 0.000 1.186 93 R CA 0.958 57.202 56.100 0.240 0.000 0.885 93 R CB -2.037 28.422 30.300 0.264 0.000 1.377 93 R HN 1.092 nan 8.270 nan 0.000 0.523 94 N N -1.753 117.095 118.700 0.247 0.000 2.965 94 N HA -0.202 4.102 4.740 -0.726 0.000 0.232 94 N C -0.497 175.175 175.510 0.270 0.000 0.913 94 N CA 1.608 54.809 53.050 0.252 0.000 0.981 94 N CB -0.469 38.130 38.487 0.186 0.000 1.077 94 N HN 0.398 nan 8.380 nan 0.000 0.589 95 L N 0.667 121.967 121.223 0.128 0.000 2.344 95 L HA 0.580 4.484 4.340 -0.726 0.000 0.272 95 L C -2.057 174.400 176.870 -0.688 0.000 1.035 95 L CA -1.817 52.865 54.840 -0.263 0.000 0.807 95 L CB 1.279 43.053 42.059 -0.476 0.000 1.237 95 L HN -0.145 nan 8.230 nan 0.000 0.442 96 P HA 0.116 nan 4.420 nan 0.000 0.292 96 P C -1.628 175.127 177.300 -0.909 0.000 1.326 96 P CA -0.381 61.827 63.100 -1.486 0.000 0.787 96 P CB 0.323 31.278 31.700 -1.242 0.000 0.903 97 W N 4.114 125.051 121.300 -0.604 0.000 2.551 97 W HA 0.547 4.759 4.660 -0.748 0.000 0.330 97 W C 0.340 176.781 176.519 -0.131 0.000 1.063 97 W CA -0.250 56.915 57.345 -0.300 0.000 1.222 97 W CB 1.653 30.989 29.460 -0.207 0.000 1.349 97 W HN 0.202 nan 8.180 nan 0.000 0.536 98 K N 2.072 122.627 120.400 0.257 0.000 2.508 98 K HA 0.579 4.464 4.320 -0.726 0.000 0.260 98 K C -1.150 175.632 176.600 0.303 0.000 0.949 98 K CA -0.791 55.647 56.287 0.251 0.000 0.834 98 K CB 2.491 35.014 32.500 0.038 0.000 1.365 98 K HN 0.329 nan 8.250 nan 0.000 0.437 99 I N 2.872 123.579 120.570 0.228 0.000 2.385 99 I HA 0.335 4.069 4.170 -0.726 0.000 0.294 99 I C -0.565 175.656 176.117 0.174 0.000 0.988 99 I CA -0.423 61.015 61.300 0.231 0.000 1.265 99 I CB 0.972 39.100 38.000 0.213 0.000 1.388 99 I HN 0.380 nan 8.210 nan 0.000 0.480 100 M N 7.511 127.274 119.600 0.271 0.000 2.190 100 M HA 0.477 4.521 4.480 -0.726 0.000 0.312 100 M C -1.001 175.462 176.300 0.272 0.000 0.990 100 M CA -0.895 54.550 55.300 0.242 0.000 0.927 100 M CB 1.974 34.722 32.600 0.246 0.000 1.571 100 M HN 0.291 nan 8.290 nan 0.000 0.427 101 V N 2.275 122.269 119.914 0.134 0.000 2.588 101 V HA 0.975 4.659 4.120 -0.726 0.000 0.304 101 V C -0.857 175.361 176.094 0.208 0.000 1.042 101 V CA -0.704 61.619 62.300 0.038 0.000 0.877 101 V CB 1.673 33.251 31.823 -0.408 0.000 0.996 101 V HN 0.984 nan 8.190 nan 0.000 0.425 102 M N 3.567 123.357 119.600 0.316 0.000 2.605 102 M HA 0.673 4.717 4.480 -0.726 0.000 0.281 102 M C -3.315 173.216 176.300 0.386 0.000 1.166 102 M CA -1.702 53.780 55.300 0.304 0.000 0.875 102 M CB 1.262 33.983 32.600 0.201 0.000 1.732 102 M HN 0.354 nan 8.290 nan 0.000 0.504 103 P HA 0.362 nan 4.420 nan 0.000 0.276 103 P C -0.487 176.863 177.300 0.083 0.000 1.253 103 P CA 0.374 63.499 63.100 0.042 0.000 0.766 103 P CB 0.636 31.934 31.700 -0.671 0.000 0.845 116 G N 4.121 113.170 108.800 0.414 0.000 2.372 116 G HA2 0.637 4.162 3.960 -0.726 0.000 0.283 116 G HA3 0.637 4.162 3.960 -0.726 0.000 0.283 116 G C -1.273 173.770 174.900 0.238 0.000 1.177 116 G CA -0.215 45.064 45.100 0.299 0.000 0.842 116 G HN 1.006 nan 8.290 nan 0.000 0.503 117 F N 3.701 123.449 119.950 -0.337 0.000 2.902 117 F HA 0.636 4.731 4.527 -0.720 0.000 0.368 117 F C -1.888 173.725 175.800 -0.310 0.000 1.202 117 F CA -2.723 55.110 58.000 -0.279 0.000 1.109 117 F CB 0.501 39.215 39.000 -0.477 0.000 1.418 117 F HN 0.297 nan 8.300 nan 0.000 0.527 118 F N 5.227 125.326 119.950 0.249 0.000 2.556 118 F HA 0.656 4.744 4.527 -0.731 0.000 0.327 118 F C -0.762 175.144 175.800 0.177 0.000 1.059 118 F CA -1.498 56.571 58.000 0.115 0.000 0.953 118 F CB 1.394 40.459 39.000 0.108 0.000 1.227 118 F HN 0.260 nan 8.300 nan 0.000 0.478 119 L N 2.107 123.585 121.223 0.426 0.000 2.295 119 L HA 0.479 4.383 4.340 -0.726 0.000 0.285 119 L C -0.595 176.582 176.870 0.511 0.000 1.035 119 L CA -0.245 54.860 54.840 0.441 0.000 0.806 119 L CB 1.279 43.609 42.059 0.452 0.000 1.214 119 L HN 0.735 nan 8.230 nan 0.000 0.426 120 Q N 4.350 124.357 119.800 0.345 0.000 2.309 120 Q HA 0.549 4.453 4.340 -0.726 0.000 0.264 120 Q C -1.757 174.188 176.000 -0.092 0.000 1.008 120 Q CA -0.679 55.243 55.803 0.199 0.000 0.853 120 Q CB 1.900 30.712 28.738 0.123 0.000 1.314 120 Q HN 0.847 nan 8.270 nan 0.000 0.448 121 C N 4.449 123.573 119.300 -0.295 0.000 2.481 121 C HA 0.416 4.440 4.460 -0.726 0.000 0.324 121 C C 0.100 174.680 174.990 -0.683 0.000 1.170 121 C CA -0.192 58.290 59.018 -0.893 0.000 1.361 121 C CB -0.139 26.623 27.740 -1.629 0.000 1.977 121 C HN 1.187 nan 8.230 nan 0.000 0.459 122 N N 2.646 120.832 118.700 -0.857 0.000 2.716 122 N HA -0.243 4.061 4.740 -0.726 0.000 0.250 122 N C 1.043 176.305 175.510 -0.412 0.000 1.033 122 N CA 0.551 53.115 53.050 -0.809 0.000 0.727 122 N CB -0.180 37.377 38.487 -1.551 0.000 0.950 122 N HN 0.950 nan 8.380 nan 0.000 0.541 123 A N -0.211 122.472 122.820 -0.229 0.000 2.066 123 A HA -0.123 3.761 4.320 -0.726 0.000 0.218 123 A C 1.921 179.469 177.584 -0.061 0.000 1.157 123 A CA 0.938 52.937 52.037 -0.062 0.000 0.670 123 A CB 0.017 18.995 19.000 -0.037 0.000 0.804 123 A HN 0.479 nan 8.150 nan 0.000 0.453 124 E N 0.629 120.758 120.200 -0.119 0.000 2.047 124 E HA -0.059 3.855 4.350 -0.726 0.000 0.191 124 E C 1.217 177.776 176.600 -0.068 0.000 0.987 124 E CA 0.608 56.958 56.400 -0.084 0.000 0.799 124 E CB -0.882 28.762 29.700 -0.093 0.000 0.752 124 E HN 0.419 nan 8.360 nan 0.000 0.449 125 S N 1.267 116.897 115.700 -0.116 0.000 2.550 125 S HA -0.115 3.920 4.470 -0.726 0.000 0.285 125 S C 0.370 174.962 174.600 -0.013 0.000 1.326 125 S CA 0.560 58.708 58.200 -0.086 0.000 1.037 125 S CB 0.300 63.392 63.200 -0.180 0.000 0.838 125 S HN 0.270 nan 8.310 nan 0.000 0.519 126 D N 0.772 121.165 120.400 -0.012 0.000 2.431 126 D HA 0.223 4.427 4.640 -0.726 0.000 0.213 126 D C 0.320 176.600 176.300 -0.033 0.000 1.130 126 D CA -0.318 53.675 54.000 -0.012 0.000 0.834 126 D CB 0.247 41.039 40.800 -0.012 0.000 0.985 126 D HN 0.252 nan 8.370 nan 0.000 0.504 127 S N -0.414 115.291 115.700 0.008 0.000 2.584 127 S HA 0.305 4.340 4.470 -0.726 0.000 0.273 127 S C 0.921 175.514 174.600 -0.012 0.000 1.311 127 S CA -0.166 58.058 58.200 0.041 0.000 1.034 127 S CB 1.312 64.589 63.200 0.129 0.000 0.939 127 S HN 0.223 nan 8.310 nan 0.000 0.513 128 T N 0.830 115.297 114.554 -0.144 0.000 3.043 128 T HA 0.167 4.081 4.350 -0.726 0.000 0.272 128 T C 1.027 175.629 174.700 -0.164 0.000 0.990 128 T CA 0.510 62.378 62.100 -0.388 0.000 0.897 128 T CB -0.293 68.282 68.868 -0.488 0.000 1.111 128 T HN 0.578 nan 8.240 nan 0.000 0.529 129 S N 0.544 116.218 115.700 -0.044 0.000 2.540 129 S HA 0.253 4.287 4.470 -0.726 0.000 0.218 129 S C 0.787 175.384 174.600 -0.005 0.000 0.977 129 S CA -1.051 57.130 58.200 -0.031 0.000 0.918 129 S CB -0.481 62.721 63.200 0.004 0.000 0.806 129 S HN 0.698 nan 8.310 nan 0.000 0.496 130 W N 3.127 124.428 121.300 0.002 0.000 2.202 130 W HA 0.675 4.903 4.660 -0.720 0.000 0.332 130 W C -0.597 175.953 176.519 0.051 0.000 1.263 130 W CA -0.531 56.824 57.345 0.018 0.000 1.223 130 W CB 0.110 29.575 29.460 0.009 0.000 1.128 130 W HN 0.243 nan 8.180 nan 0.000 0.573 131 S N 2.767 118.573 115.700 0.176 0.000 2.543 131 S HA 0.520 4.554 4.470 -0.726 0.000 0.271 131 S C -1.635 173.207 174.600 0.403 0.000 1.148 131 S CA -0.813 57.386 58.200 -0.001 0.000 0.914 131 S CB 1.220 64.224 63.200 -0.327 0.000 1.096 131 S HN 0.846 nan 8.310 nan 0.000 0.471 132 C N 4.218 123.818 119.300 0.500 0.000 2.442 132 C HA 0.510 4.534 4.460 -0.726 0.000 0.335 132 C C -0.371 174.961 174.990 0.569 0.000 1.134 132 C CA -0.362 58.993 59.018 0.563 0.000 1.344 132 C CB -0.316 27.774 27.740 0.585 0.000 1.956 132 C HN 1.145 nan 8.230 nan 0.000 0.438 133 H N 4.488 123.757 119.070 0.330 0.000 2.864 133 H HA 0.572 5.090 4.556 -0.065 0.000 0.281 133 H C -0.025 175.455 175.328 0.253 0.000 1.093 133 H CA 0.358 56.545 56.048 0.231 0.000 1.453 133 H CB 0.783 30.616 29.762 0.119 0.000 1.462 133 H HN 0.904 nan 8.280 nan 0.000 0.480 134 A N 4.716 127.708 122.820 0.285 0.000 2.527 134 A HA 0.406 4.290 4.320 -0.726 0.000 0.293 134 A C -1.301 176.336 177.584 0.088 0.000 1.117 134 A CA -0.919 51.176 52.037 0.096 0.000 0.723 134 A CB 2.074 21.170 19.000 0.159 0.000 1.313 134 A HN 0.825 nan 8.150 nan 0.000 0.411 135 Q N 0.188 119.959 119.800 -0.049 0.000 2.323 135 Q HA 0.784 4.688 4.340 -0.726 0.000 0.271 135 Q C -0.922 175.027 176.000 -0.085 0.000 1.048 135 Q CA -0.757 55.047 55.803 0.002 0.000 0.792 135 Q CB 2.132 30.845 28.738 -0.042 0.000 1.280 135 Q HN 1.417 nan 8.270 nan 0.000 0.441 136 A N 2.059 124.894 122.820 0.025 0.000 2.515 136 A HA 0.740 4.624 4.320 -0.726 0.000 0.296 136 A C -1.197 176.430 177.584 0.072 0.000 1.094 136 A CA -0.761 51.253 52.037 -0.038 0.000 0.718 136 A CB 2.290 21.290 19.000 -0.001 0.000 1.307 136 A HN 0.522 nan 8.150 nan 0.000 0.408 137 V N 2.772 122.746 119.914 0.101 0.000 2.293 137 V HA 0.292 3.976 4.120 -0.726 0.000 0.275 137 V C -0.406 175.741 176.094 0.089 0.000 1.021 137 V CA -0.237 62.136 62.300 0.121 0.000 0.815 137 V CB 0.773 32.714 31.823 0.197 0.000 1.025 137 V HN 0.677 nan 8.190 nan 0.000 0.448 138 L N 5.067 126.306 121.223 0.027 0.000 2.319 138 L HA 0.589 4.493 4.340 -0.726 0.000 0.280 138 L C 0.060 177.059 176.870 0.216 0.000 1.099 138 L CA -0.086 54.706 54.840 -0.079 0.000 0.828 138 L CB 0.742 42.413 42.059 -0.646 0.000 1.150 138 L HN 0.580 nan 8.230 nan 0.000 0.442 139 K N 4.112 124.761 120.400 0.415 0.000 2.469 139 K HA 0.618 4.502 4.320 -0.726 0.000 0.254 139 K C -1.560 175.161 176.600 0.202 0.000 0.939 139 K CA -0.704 55.777 56.287 0.322 0.000 0.812 139 K CB 2.625 35.226 32.500 0.168 0.000 1.301 139 K HN 0.542 nan 8.250 nan 0.000 0.433 140 I N 4.118 124.713 120.570 0.042 0.000 2.404 140 I HA 0.356 4.090 4.170 -0.726 0.000 0.293 140 I C -0.556 175.428 176.117 -0.223 0.000 0.992 140 I CA -0.964 60.140 61.300 -0.325 0.000 1.149 140 I CB 1.639 39.390 38.000 -0.415 0.000 1.315 140 I HN 0.610 nan 8.210 nan 0.000 0.446 151 S N 1.735 116.775 115.700 -1.100 0.000 2.661 151 S HA 0.903 4.937 4.470 -0.726 0.000 0.285 151 S C -1.119 173.099 174.600 -0.637 0.000 1.138 151 S CA -0.871 56.945 58.200 -0.641 0.000 0.855 151 S CB 3.002 65.753 63.200 -0.749 0.000 1.136 151 S HN 0.515 nan 8.310 nan 0.000 0.484 152 R N 0.507 120.780 120.500 -0.379 0.000 2.564 152 R HA 0.505 4.410 4.340 -0.726 0.000 0.284 152 R C -0.854 175.394 176.300 -0.087 0.000 1.031 152 R CA -0.809 55.010 56.100 -0.469 0.000 0.904 152 R CB 2.178 31.734 30.300 -1.239 0.000 1.199 152 R HN 0.913 nan 8.270 nan 0.000 0.443 153 R N 3.270 123.790 120.500 0.033 0.000 2.536 153 R HA 0.700 4.605 4.340 -0.726 0.000 0.279 153 R C 0.029 176.499 176.300 0.282 0.000 1.001 153 R CA -0.671 55.522 56.100 0.156 0.000 1.027 153 R CB 1.058 31.424 30.300 0.111 0.000 1.096 153 R HN 0.697 nan 8.270 nan 0.000 0.502 154 I N -2.290 118.433 120.570 0.256 0.000 3.174 154 I HA 0.629 4.363 4.170 -0.726 0.000 0.313 154 I C -1.198 175.068 176.117 0.248 0.000 1.155 154 I CA -1.136 60.331 61.300 0.279 0.000 0.977 154 I CB 2.870 41.081 38.000 0.352 0.000 1.248 154 I HN 0.610 nan 8.210 nan 0.000 0.453 155 S N 1.160 117.017 115.700 0.261 0.000 2.668 155 S HA 0.589 4.624 4.470 -0.726 0.000 0.277 155 S C -1.296 173.440 174.600 0.226 0.000 1.170 155 S CA -0.433 57.902 58.200 0.225 0.000 0.994 155 S CB 0.863 64.177 63.200 0.191 0.000 1.051 155 S HN 0.902 nan 8.310 nan 0.000 0.484 156 H N 1.457 120.573 119.070 0.076 0.000 3.085 156 H HA 0.542 4.688 4.556 -0.683 0.000 0.356 156 H C -1.749 173.559 175.328 -0.033 0.000 1.178 156 H CA -0.678 55.190 56.048 -0.299 0.000 1.214 156 H CB 0.808 29.943 29.762 -1.045 0.000 1.881 156 H HN 0.497 nan 8.280 nan 0.000 0.538 157 L N 5.597 126.328 121.223 -0.820 0.000 2.302 157 L HA 0.401 4.306 4.340 -0.726 0.000 0.285 157 L C -1.401 175.003 176.870 -0.776 0.000 1.090 157 L CA -0.051 54.502 54.840 -0.479 0.000 0.866 157 L CB -0.794 40.962 42.059 -0.506 0.000 1.244 157 L HN 0.435 nan 8.230 nan 0.000 0.435 158 F N 6.127 125.949 119.950 -0.214 0.000 2.429 158 F HA 0.492 4.578 4.527 -0.735 0.000 0.348 158 F C 0.366 176.098 175.800 -0.113 0.000 1.109 158 F CA 0.144 58.206 58.000 0.103 0.000 1.232 158 F CB 0.548 39.812 39.000 0.441 0.000 1.157 158 F HN 0.518 nan 8.300 nan 0.000 0.564 159 F N -1.337 118.309 119.950 -0.506 0.000 3.360 159 F HA 0.329 4.446 4.527 -0.683 0.000 0.327 159 F C 1.061 176.397 175.800 -0.773 0.000 1.186 159 F CA -1.295 55.936 58.000 -1.280 0.000 0.903 159 F CB 0.168 38.714 39.000 -0.756 0.000 1.533 159 F HN 0.488 nan 8.300 nan 0.000 0.515 160 H N 0.633 119.010 119.070 -1.156 0.000 2.261 160 H HA -0.144 3.974 4.556 -0.731 0.000 0.290 160 H C 1.004 175.901 175.328 -0.719 0.000 1.081 160 H CA 2.888 58.513 56.048 -0.704 0.000 1.196 160 H CB 0.094 29.563 29.762 -0.487 0.000 1.350 160 H HN 0.571 nan 8.280 nan 0.000 0.498 161 K N 0.028 119.613 120.400 -1.359 0.000 2.487 161 K HA 0.050 3.934 4.320 -0.726 0.000 0.192 161 K C 0.095 176.346 176.600 -0.581 0.000 1.027 161 K CA 0.526 56.258 56.287 -0.925 0.000 1.054 161 K CB 0.522 32.586 32.500 -0.727 0.000 0.824 161 K HN 0.474 nan 8.250 nan 0.000 0.510 162 E N 1.681 121.503 120.200 -0.630 0.000 4.139 162 E HA 0.025 3.939 4.350 -0.726 0.000 0.227 162 E C -0.242 176.520 176.600 0.271 0.000 1.187 162 E CA -0.145 56.283 56.400 0.046 0.000 1.324 162 E CB 0.377 30.303 29.700 0.377 0.000 1.207 162 E HN 0.263 nan 8.360 nan 0.000 0.422 163 N N 0.536 119.400 118.700 0.273 0.000 2.398 163 N HA -0.037 4.267 4.740 -0.726 0.000 0.188 163 N C -0.544 175.374 175.510 0.680 0.000 1.122 163 N CA 0.239 53.645 53.050 0.592 0.000 0.866 163 N CB 0.498 39.299 38.487 0.522 0.000 0.970 163 N HN 0.158 nan 8.380 nan 0.000 0.462 164 D N -0.021 120.661 120.400 0.471 0.000 2.391 164 D HA 0.192 4.396 4.640 -0.726 0.000 0.245 164 D C -1.076 175.514 176.300 0.482 0.000 1.069 164 D CA -0.284 53.979 54.000 0.437 0.000 0.831 164 D CB 1.535 42.423 40.800 0.147 0.000 1.204 164 D HN 0.178 nan 8.370 nan 0.000 0.503 165 W N 1.534 122.986 121.300 0.253 0.000 3.129 165 W HA 0.475 4.736 4.660 -0.666 0.000 0.333 165 W C -0.518 176.100 176.519 0.165 0.000 1.141 165 W CA -0.352 56.975 57.345 -0.030 0.000 1.224 165 W CB 2.445 31.532 29.460 -0.623 0.000 1.393 165 W HN 0.686 nan 8.180 nan 0.000 0.499 166 G N 1.924 110.538 108.800 -0.310 0.000 2.452 166 G HA2 0.312 3.837 3.960 -0.726 0.000 0.224 166 G HA3 0.312 3.837 3.960 -0.726 0.000 0.224 166 G C -2.372 171.940 174.900 -0.981 0.000 1.208 166 G CA -0.773 44.042 45.100 -0.474 0.000 0.946 166 G HN 0.194 nan 8.290 nan 0.000 0.481 167 F N 1.138 120.641 119.950 -0.745 0.000 2.445 167 F HA 0.622 4.716 4.527 -0.722 0.000 0.348 167 F C 1.339 176.791 175.800 -0.581 0.000 1.125 167 F CA -0.122 57.588 58.000 -0.483 0.000 0.983 167 F CB 2.179 41.078 39.000 -0.167 0.000 1.198 167 F HN 0.413 nan 8.300 nan 0.000 0.436 168 S N 2.140 117.771 115.700 -0.115 0.000 2.423 168 S HA -0.158 3.876 4.470 -0.726 0.000 0.231 168 S C 0.881 175.594 174.600 0.188 0.000 1.014 168 S CA 1.241 59.556 58.200 0.193 0.000 0.965 168 S CB -0.322 63.035 63.200 0.260 0.000 0.785 168 S HN 0.739 nan 8.310 nan 0.000 0.495 169 N N -0.329 118.473 118.700 0.169 0.000 2.886 169 N HA 0.165 4.470 4.740 -0.726 0.000 0.285 169 N C 0.277 175.895 175.510 0.180 0.000 1.706 169 N CA -0.243 52.915 53.050 0.180 0.000 0.904 169 N CB -0.108 38.452 38.487 0.123 0.000 1.224 169 N HN 0.278 nan 8.380 nan 0.000 0.488 170 F N 2.016 122.021 119.950 0.092 0.000 2.113 170 F HA 0.191 4.281 4.527 -0.729 0.000 0.297 170 F C 0.552 176.339 175.800 -0.021 0.000 1.103 170 F CA 1.247 59.248 58.000 0.002 0.000 1.248 170 F CB 0.252 39.315 39.000 0.105 0.000 0.999 170 F HN 0.278 nan 8.300 nan 0.000 0.475 171 M N -1.190 118.597 119.600 0.312 0.000 2.682 171 M HA 0.500 4.544 4.480 -0.726 0.000 0.272 171 M C -1.206 175.219 176.300 0.208 0.000 1.232 171 M CA -0.799 54.616 55.300 0.192 0.000 0.849 171 M CB 1.868 34.633 32.600 0.275 0.000 1.695 171 M HN -0.094 nan 8.290 nan 0.000 0.481 172 A N 2.071 124.981 122.820 0.151 0.000 2.425 172 A HA 0.300 4.185 4.320 -0.726 0.000 0.242 172 A C -0.798 176.932 177.584 0.242 0.000 1.077 172 A CA -0.213 51.935 52.037 0.185 0.000 0.781 172 A CB 0.258 19.335 19.000 0.128 0.000 1.020 172 A HN 0.797 nan 8.150 nan 0.000 0.494 189 V N 0.190 119.889 119.914 -0.358 0.000 3.036 189 V HA 0.429 4.113 4.120 -0.726 0.000 0.280 189 V C -2.009 173.663 176.094 -0.704 0.000 1.497 189 V CA -0.107 61.826 62.300 -0.612 0.000 0.982 189 V CB 2.212 33.449 31.823 -0.976 0.000 1.171 189 V HN 0.918 nan 8.190 nan 0.000 0.444 190 T N 6.676 120.811 114.554 -0.697 0.000 2.859 190 T HA 0.767 4.681 4.350 -0.726 0.000 0.281 190 T C -0.930 173.269 174.700 -0.834 0.000 1.005 190 T CA 0.004 61.754 62.100 -0.583 0.000 1.025 190 T CB 1.080 69.772 68.868 -0.294 0.000 0.977 190 T HN 0.461 nan 8.240 nan 0.000 0.458 191 F N 1.314 121.025 119.950 -0.398 0.000 2.492 191 F HA 0.609 4.700 4.527 -0.727 0.000 0.327 191 F C 0.588 176.261 175.800 -0.212 0.000 1.079 191 F CA -1.007 56.693 58.000 -0.501 0.000 0.967 191 F CB 1.673 40.119 39.000 -0.923 0.000 1.169 191 F HN 0.474 nan 8.300 nan 0.000 0.472 192 E N 1.276 121.525 120.200 0.082 0.000 2.317 192 E HA 0.751 4.665 4.350 -0.726 0.000 0.270 192 E C -2.037 174.653 176.600 0.151 0.000 0.885 192 E CA -0.734 55.718 56.400 0.087 0.000 0.760 192 E CB 2.491 32.236 29.700 0.075 0.000 1.227 192 E HN 0.460 nan 8.360 nan 0.000 0.434 193 V N 4.241 124.121 119.914 -0.055 0.000 2.623 193 V HA 0.347 4.031 4.120 -0.726 0.000 0.304 193 V C -1.250 174.872 176.094 0.046 0.000 1.054 193 V CA -0.787 61.463 62.300 -0.084 0.000 0.882 193 V CB 1.529 33.133 31.823 -0.365 0.000 1.002 193 V HN 0.636 nan 8.190 nan 0.000 0.424 194 F N 6.563 126.512 119.950 -0.001 0.000 2.361 194 F HA 0.719 4.817 4.527 -0.716 0.000 0.364 194 F C -0.504 175.300 175.800 0.006 0.000 1.117 194 F CA -1.043 56.978 58.000 0.034 0.000 1.071 194 F CB 1.500 40.524 39.000 0.039 0.000 1.188 194 F HN 0.305 nan 8.300 nan 0.000 0.464 195 V N 7.651 127.289 119.914 -0.460 0.000 2.370 195 V HA 0.438 4.122 4.120 -0.726 0.000 0.283 195 V C -1.020 174.561 176.094 -0.854 0.000 1.023 195 V CA -0.223 61.678 62.300 -0.666 0.000 0.857 195 V CB 1.393 32.811 31.823 -0.675 0.000 0.985 195 V HN 0.866 nan 8.190 nan 0.000 0.443 196 Q N 5.227 124.538 119.800 -0.815 0.000 2.327 196 Q HA 0.770 4.675 4.340 -0.726 0.000 0.270 196 Q C -0.713 175.086 176.000 -0.335 0.000 1.022 196 Q CA -0.400 55.088 55.803 -0.526 0.000 0.773 196 Q CB 1.815 30.293 28.738 -0.434 0.000 1.251 196 Q HN 0.991 nan 8.270 nan 0.000 0.457 197 A N 3.250 125.928 122.820 -0.237 0.000 2.387 197 A HA 0.771 4.655 4.320 -0.726 0.000 0.298 197 A C -1.260 176.311 177.584 -0.022 0.000 1.165 197 A CA -0.664 51.310 52.037 -0.105 0.000 0.814 197 A CB 1.268 20.254 19.000 -0.023 0.000 1.357 197 A HN 0.859 nan 8.150 nan 0.000 0.443 198 D N -0.597 119.823 120.400 0.034 0.000 2.497 198 D HA 0.590 4.794 4.640 -0.726 0.000 0.243 198 D C 0.049 176.399 176.300 0.084 0.000 1.039 198 D CA -0.108 53.915 54.000 0.038 0.000 1.052 198 D CB 0.888 41.693 40.800 0.008 0.000 1.344 198 D HN 0.746 nan 8.370 nan 0.000 0.553 199 A N 0.191 123.044 122.820 0.055 0.000 2.567 199 A HA 0.381 4.265 4.320 -0.726 0.000 0.240 199 A C -2.146 175.504 177.584 0.111 0.000 1.053 199 A CA -0.422 51.661 52.037 0.077 0.000 0.755 199 A CB -0.861 18.162 19.000 0.038 0.000 0.978 199 A HN 0.447 nan 8.150 nan 0.000 0.507 200 P HA 0.306 nan 4.420 nan 0.000 0.274 200 P C -0.682 176.836 177.300 0.365 0.000 1.231 200 P CA 0.141 63.451 63.100 0.350 0.000 0.790 200 P CB 0.377 32.261 31.700 0.308 0.000 0.951 201 H N 0.171 119.330 119.070 0.148 0.000 2.423 201 H HA 0.664 4.748 4.556 -0.786 0.000 0.237 201 H C 0.409 175.795 175.328 0.097 0.000 1.391 201 H CA -1.234 54.874 56.048 0.100 0.000 1.453 201 H CB -0.018 29.782 29.762 0.063 0.000 1.484 201 H HN 0.631 nan 8.280 nan 0.000 0.505 202 G N 1.161 110.069 108.800 0.180 0.000 3.771 202 G HA2 -0.028 3.496 3.960 -0.726 0.000 0.221 202 G HA3 -0.028 3.496 3.960 -0.726 0.000 0.221 202 G C -0.336 174.656 174.900 0.152 0.000 0.897 202 G CA 0.019 45.192 45.100 0.122 0.000 1.034 202 G HN 0.530 nan 8.290 nan 0.000 0.720 203 V N 0.000 120.009 119.914 0.159 0.000 2.409 203 V HA 0.000 3.684 4.120 -0.726 0.000 0.244 203 V CA 0.000 62.378 62.300 0.131 0.000 1.235 203 V CB 0.000 31.903 31.823 0.134 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556