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 1gam_1_B DATA FIRST_RESID 87 DATA SEQUENCE TFRMRIYERD DFRGQMSEIT ADCPSLQDRF HLTEVHSLNV LEGSWVLYEM DATA SEQUENCE PSYRGRQYLL RPGEYRRYLD WGAMNAKVGS LRRVMD 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 87 T HA 0.000 nan 4.350 nan 0.000 0.228 87 T C 0.000 174.480 174.700 -0.366 0.000 1.109 87 T CA 0.000 62.008 62.100 -0.153 0.000 1.349 87 T CB 0.000 68.740 68.868 -0.213 0.000 0.612 88 F N 1.588 121.605 119.950 0.112 0.000 2.991 88 F HA 0.588 5.115 4.527 -0.000 0.000 0.355 88 F C -0.201 175.874 175.800 0.458 0.000 1.262 88 F CA -0.857 57.280 58.000 0.227 0.000 1.127 88 F CB 1.529 40.463 39.000 -0.110 0.000 1.447 88 F HN 0.099 nan 8.300 nan 0.000 0.584 89 R N 5.047 125.925 120.500 0.631 0.000 2.515 89 R HA 0.814 5.154 4.340 -0.000 0.000 0.278 89 R C -1.604 174.759 176.300 0.104 0.000 1.107 89 R CA -0.576 55.712 56.100 0.312 0.000 0.945 89 R CB 1.777 32.178 30.300 0.169 0.000 1.219 89 R HN 0.754 nan 8.270 nan 0.000 0.434 90 M N 1.815 121.324 119.600 -0.153 0.000 2.618 90 M HA 0.628 5.108 4.480 -0.000 0.000 0.281 90 M C -1.628 174.485 176.300 -0.312 0.000 1.267 90 M CA -0.952 54.158 55.300 -0.315 0.000 0.845 90 M CB 2.792 34.974 32.600 -0.697 0.000 1.732 90 M HN 0.462 nan 8.290 nan 0.000 0.461 91 R N 2.491 122.822 120.500 -0.281 0.000 2.561 91 R HA 0.754 5.093 4.340 -0.000 0.000 0.297 91 R C -1.054 175.034 176.300 -0.353 0.000 0.969 91 R CA -0.769 55.121 56.100 -0.351 0.000 0.879 91 R CB 2.428 32.544 30.300 -0.307 0.000 1.178 91 R HN 0.905 nan 8.270 nan 0.000 0.445 92 I N -0.824 119.461 120.570 -0.475 0.000 2.530 92 I HA 0.573 4.743 4.170 -0.000 0.000 0.297 92 I C -1.254 174.620 176.117 -0.406 0.000 1.011 92 I CA -1.026 60.100 61.300 -0.290 0.000 1.107 92 I CB 1.409 39.235 38.000 -0.289 0.000 1.285 92 I HN 0.432 nan 8.210 nan 0.000 0.436 93 Y N 2.369 122.710 120.300 0.068 0.000 2.524 93 Y HA 0.306 4.856 4.550 -0.000 0.000 0.344 93 Y C 1.201 177.181 175.900 0.134 0.000 1.012 93 Y CA -0.806 57.359 58.100 0.109 0.000 1.068 93 Y CB 1.609 40.186 38.460 0.195 0.000 1.249 93 Y HN 0.691 nan 8.280 nan 0.000 0.468 94 E N 1.109 121.456 120.200 0.245 0.000 2.150 94 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 94 E C 0.118 176.821 176.600 0.173 0.000 0.985 94 E CA 0.962 57.471 56.400 0.181 0.000 0.814 94 E CB 0.353 30.123 29.700 0.117 0.000 0.752 94 E HN 0.611 nan 8.360 nan 0.000 0.466 95 R N 0.377 120.991 120.500 0.190 0.000 2.919 95 R HA 0.220 4.560 4.340 -0.000 0.000 0.260 95 R C -0.943 175.446 176.300 0.149 0.000 1.067 95 R CA -0.672 55.477 56.100 0.082 0.000 1.003 95 R CB 1.149 31.467 30.300 0.030 0.000 1.192 95 R HN -0.042 nan 8.270 nan 0.000 0.488 96 D N 1.060 121.502 120.400 0.071 0.000 2.361 96 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 96 D C -0.304 175.939 176.300 -0.095 0.000 1.200 96 D CA 0.668 54.690 54.000 0.037 0.000 0.915 96 D CB 0.302 41.102 40.800 -0.000 0.000 1.170 96 D HN 0.512 nan 8.370 nan 0.000 0.444 97 D N 0.408 120.645 120.400 -0.272 0.000 2.751 97 D HA -0.248 4.392 4.640 -0.000 0.000 0.233 97 D C -0.183 175.844 176.300 -0.455 0.000 1.149 97 D CA 0.338 54.045 54.000 -0.488 0.000 0.682 97 D CB -0.865 39.767 40.800 -0.280 0.000 1.068 97 D HN 0.340 nan 8.370 nan 0.000 0.429 98 F N -2.249 117.476 119.950 -0.374 0.000 3.074 98 F HA -0.300 4.227 4.527 -0.000 0.000 0.289 98 F C 1.007 176.500 175.800 -0.512 0.000 0.863 98 F CA 0.612 58.048 58.000 -0.939 0.000 1.121 98 F CB -2.348 36.140 39.000 -0.854 0.000 1.169 98 F HN 0.165 nan 8.300 nan 0.000 0.570 99 R N -0.116 120.365 120.500 -0.031 0.000 2.720 99 R HA 0.744 5.084 4.340 -0.000 0.000 0.272 99 R C 0.896 177.309 176.300 0.188 0.000 0.991 99 R CA -0.269 55.874 56.100 0.073 0.000 1.010 99 R CB 1.711 32.026 30.300 0.025 0.000 1.141 99 R HN 0.450 nan 8.270 nan 0.000 0.494 100 G N 0.914 109.815 108.800 0.168 0.000 2.685 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.387 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.387 100 G C -0.958 174.055 174.900 0.188 0.000 1.324 100 G CA -0.719 44.476 45.100 0.159 0.000 0.878 100 G HN 0.621 nan 8.290 nan 0.000 0.527 101 Q N -0.500 119.368 119.800 0.114 0.000 2.361 101 Q HA 0.440 4.780 4.340 -0.000 0.000 0.276 101 Q C 0.501 176.502 176.000 0.001 0.000 1.022 101 Q CA -0.027 55.813 55.803 0.062 0.000 0.898 101 Q CB 0.432 29.194 28.738 0.040 0.000 1.246 101 Q HN 0.691 nan 8.270 nan 0.000 0.410 102 M N 2.099 121.640 119.600 -0.098 0.000 2.508 102 M HA 0.401 4.881 4.480 -0.000 0.000 0.327 102 M C -1.437 174.700 176.300 -0.272 0.000 1.160 102 M CA -0.268 54.815 55.300 -0.361 0.000 0.980 102 M CB 2.032 34.385 32.600 -0.411 0.000 1.693 102 M HN 0.625 nan 8.290 nan 0.000 0.452 103 S N 2.692 118.165 115.700 -0.378 0.000 2.594 103 S HA 0.370 4.840 4.470 -0.000 0.000 0.296 103 S C -1.070 173.294 174.600 -0.392 0.000 1.124 103 S CA -0.740 57.267 58.200 -0.321 0.000 1.011 103 S CB 1.812 64.745 63.200 -0.445 0.000 1.016 103 S HN 0.696 nan 8.310 nan 0.000 0.485 104 E N 2.312 122.366 120.200 -0.243 0.000 2.197 104 E HA 0.508 4.858 4.350 -0.000 0.000 0.281 104 E C -1.300 175.196 176.600 -0.173 0.000 0.995 104 E CA -0.583 55.691 56.400 -0.209 0.000 0.808 104 E CB 0.618 30.257 29.700 -0.102 0.000 1.093 104 E HN 0.413 nan 8.360 nan 0.000 0.394 105 I N 3.064 123.502 120.570 -0.220 0.000 2.433 105 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 105 I C 0.769 176.929 176.117 0.072 0.000 1.001 105 I CA -0.221 61.013 61.300 -0.111 0.000 1.119 105 I CB 2.095 39.913 38.000 -0.303 0.000 1.289 105 I HN 0.578 nan 8.210 nan 0.000 0.438 106 T N 1.297 115.997 114.554 0.244 0.000 3.058 106 T HA 0.766 5.116 4.350 -0.000 0.000 0.278 106 T C 0.211 175.144 174.700 0.388 0.000 0.974 106 T CA -0.027 62.295 62.100 0.369 0.000 0.893 106 T CB 0.297 69.301 68.868 0.227 0.000 1.138 106 T HN 0.592 nan 8.240 nan 0.000 0.529 107 A N 0.753 123.801 122.820 0.381 0.000 2.552 107 A HA 0.718 5.038 4.320 -0.000 0.000 0.288 107 A C -1.492 176.270 177.584 0.296 0.000 1.193 107 A CA -0.849 51.318 52.037 0.216 0.000 0.713 107 A CB 0.823 19.906 19.000 0.138 0.000 1.305 107 A HN 0.166 nan 8.150 nan 0.000 0.424 108 D N -0.414 120.069 120.400 0.139 0.000 2.357 108 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 108 D C -0.547 175.913 176.300 0.267 0.000 1.153 108 D CA 0.390 54.515 54.000 0.208 0.000 0.918 108 D CB 1.253 42.097 40.800 0.073 0.000 1.181 108 D HN 0.555 nan 8.370 nan 0.000 0.435 109 C N 2.748 122.237 119.300 0.315 0.000 2.571 109 C HA 0.350 4.809 4.460 -0.000 0.000 0.343 109 C C -2.005 173.034 174.990 0.083 0.000 1.082 109 C CA -1.678 57.468 59.018 0.214 0.000 1.339 109 C CB 0.690 28.582 27.740 0.255 0.000 1.893 109 C HN 0.375 nan 8.230 nan 0.000 0.445 110 P HA 0.042 nan 4.420 nan 0.000 0.226 110 P C 0.116 177.254 177.300 -0.271 0.000 1.153 110 P CA 1.100 63.978 63.100 -0.371 0.000 0.777 110 P CB 0.242 31.833 31.700 -0.181 0.000 0.794 111 S N -1.171 114.470 115.700 -0.098 0.000 2.614 111 S HA 0.247 4.717 4.470 -0.000 0.000 0.259 111 S C 0.232 174.856 174.600 0.041 0.000 1.118 111 S CA -0.563 57.608 58.200 -0.048 0.000 1.065 111 S CB 0.130 63.301 63.200 -0.049 0.000 1.121 111 S HN -0.193 nan 8.310 nan 0.000 0.458 112 L N 4.355 125.624 121.223 0.076 0.000 2.141 112 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 112 L C 2.533 179.509 176.870 0.176 0.000 1.094 112 L CA 1.829 56.772 54.840 0.171 0.000 0.763 112 L CB -0.369 41.756 42.059 0.110 0.000 0.908 112 L HN 0.792 nan 8.230 nan 0.000 0.437 113 Q N -0.537 119.329 119.800 0.110 0.000 2.083 113 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 113 Q C 1.678 177.767 176.000 0.149 0.000 0.969 113 Q CA 1.702 57.576 55.803 0.119 0.000 0.838 113 Q CB 0.010 28.785 28.738 0.061 0.000 0.900 113 Q HN 0.555 nan 8.270 nan 0.000 0.436 114 D N -0.230 120.222 120.400 0.086 0.000 2.097 114 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 114 D C 2.005 178.348 176.300 0.072 0.000 0.984 114 D CA 0.978 55.025 54.000 0.078 0.000 0.826 114 D CB -0.119 40.689 40.800 0.014 0.000 0.973 114 D HN 0.156 nan 8.370 nan 0.000 0.460 115 R N -0.554 119.917 120.500 -0.047 0.000 2.055 115 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 115 R C 1.791 177.761 176.300 -0.551 0.000 1.143 115 R CA 1.022 56.925 56.100 -0.328 0.000 0.945 115 R CB -0.149 29.873 30.300 -0.463 0.000 0.841 115 R HN 0.084 nan 8.270 nan 0.000 0.429 116 F N -0.530 119.379 119.950 -0.068 0.000 2.727 116 F HA 0.235 4.762 4.527 -0.000 0.000 0.302 116 F C 0.031 175.793 175.800 -0.063 0.000 1.097 116 F CA 0.273 58.196 58.000 -0.129 0.000 1.330 116 F CB 0.096 39.052 39.000 -0.073 0.000 1.084 116 F HN 0.213 nan 8.300 nan 0.000 0.578 117 H N -0.598 118.534 119.070 0.102 0.000 2.862 117 H HA -0.162 4.394 4.556 -0.000 0.000 0.290 117 H C -0.148 175.234 175.328 0.089 0.000 1.211 117 H CA -0.236 55.854 56.048 0.070 0.000 1.140 117 H CB -1.839 27.951 29.762 0.047 0.000 1.341 117 H HN 0.201 nan 8.280 nan 0.000 0.392 118 L N -0.165 121.192 121.223 0.224 0.000 2.317 118 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 118 L C 1.188 178.128 176.870 0.116 0.000 1.024 118 L CA 0.002 54.935 54.840 0.154 0.000 0.810 118 L CB 1.850 43.983 42.059 0.124 0.000 1.240 118 L HN 0.085 nan 8.230 nan 0.000 0.427 119 T N 0.774 115.387 114.554 0.097 0.000 3.003 119 T HA 0.249 4.599 4.350 -0.000 0.000 0.261 119 T C -0.118 174.620 174.700 0.063 0.000 1.003 119 T CA 0.240 62.383 62.100 0.072 0.000 0.917 119 T CB 0.178 69.081 68.868 0.059 0.000 1.084 119 T HN 0.548 nan 8.240 nan 0.000 0.522 120 E N 0.430 120.681 120.200 0.085 0.000 2.321 120 E HA 0.454 4.804 4.350 -0.000 0.000 0.281 120 E C -1.703 174.970 176.600 0.121 0.000 0.910 120 E CA -0.511 55.929 56.400 0.068 0.000 0.770 120 E CB 2.882 32.640 29.700 0.096 0.000 1.225 120 E HN -0.062 nan 8.360 nan 0.000 0.417 121 V N 3.312 123.279 119.914 0.087 0.000 2.384 121 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 121 V C -0.118 176.118 176.094 0.236 0.000 1.020 121 V CA -0.365 62.032 62.300 0.161 0.000 0.850 121 V CB 1.138 32.997 31.823 0.061 0.000 0.987 121 V HN 0.754 nan 8.190 nan 0.000 0.436 122 H N 1.733 120.975 119.070 0.286 0.000 2.547 122 H HA 0.246 4.802 4.556 -0.000 0.000 0.272 122 H C 0.914 176.450 175.328 0.347 0.000 0.971 122 H CA 0.877 57.101 56.048 0.294 0.000 1.245 122 H CB 0.622 30.494 29.762 0.183 0.000 1.440 122 H HN 0.704 nan 8.280 nan 0.000 0.540 123 S N 0.557 116.570 115.700 0.522 0.000 2.547 123 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 123 S C -1.400 173.600 174.600 0.667 0.000 1.150 123 S CA -1.077 57.450 58.200 0.546 0.000 0.850 123 S CB 1.872 65.226 63.200 0.256 0.000 1.118 123 S HN 0.246 nan 8.310 nan 0.000 0.461 124 L N -0.067 121.591 121.223 0.725 0.000 2.518 124 L HA 0.720 5.060 4.340 -0.000 0.000 0.257 124 L C -1.757 175.428 176.870 0.524 0.000 0.980 124 L CA -0.729 54.399 54.840 0.481 0.000 0.837 124 L CB 1.769 43.836 42.059 0.014 0.000 1.410 124 L HN 0.990 nan 8.230 nan 0.000 0.410 125 N N 1.228 120.045 118.700 0.195 0.000 2.448 125 N HA 0.555 5.295 4.740 -0.000 0.000 0.279 125 N C -1.530 173.996 175.510 0.028 0.000 1.025 125 N CA -0.526 52.568 53.050 0.073 0.000 0.898 125 N CB 2.366 40.691 38.487 -0.269 0.000 1.303 125 N HN 0.547 nan 8.380 nan 0.000 0.495 126 V N 5.579 125.570 119.914 0.128 0.000 2.353 126 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 126 V C 1.243 177.401 176.094 0.107 0.000 1.049 126 V CA -0.240 62.105 62.300 0.074 0.000 0.896 126 V CB 0.817 32.743 31.823 0.172 0.000 1.025 126 V HN 0.752 nan 8.190 nan 0.000 0.475 127 L N 3.182 124.446 121.223 0.070 0.000 2.202 127 L HA 0.251 4.590 4.340 -0.000 0.000 0.205 127 L C 0.618 177.547 176.870 0.099 0.000 1.083 127 L CA 0.994 55.874 54.840 0.067 0.000 0.790 127 L CB 0.190 42.269 42.059 0.033 0.000 0.942 127 L HN 0.586 nan 8.230 nan 0.000 0.452 128 E N -1.034 119.269 120.200 0.170 0.000 2.291 128 E HA 0.525 4.875 4.350 -0.000 0.000 0.276 128 E C -0.431 176.299 176.600 0.217 0.000 0.896 128 E CA -0.087 56.389 56.400 0.128 0.000 0.774 128 E CB 2.014 31.747 29.700 0.054 0.000 1.227 128 E HN 0.150 nan 8.360 nan 0.000 0.413 129 G N 1.723 110.564 108.800 0.069 0.000 2.758 129 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 129 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 129 G C -0.464 174.644 174.900 0.346 0.000 1.389 129 G CA -0.615 44.516 45.100 0.052 0.000 0.845 129 G HN 0.416 nan 8.290 nan 0.000 0.572 130 S N 0.003 115.867 115.700 0.272 0.000 2.541 130 S HA 0.800 5.270 4.470 -0.000 0.000 0.283 130 S C -0.643 174.080 174.600 0.206 0.000 1.196 130 S CA -0.134 58.237 58.200 0.285 0.000 1.062 130 S CB 1.079 64.380 63.200 0.169 0.000 1.009 130 S HN 0.606 nan 8.310 nan 0.000 0.502 131 W N 0.449 121.791 121.300 0.069 0.000 2.975 131 W HA 0.659 5.319 4.660 -0.000 0.000 0.342 131 W C -1.201 175.296 176.519 -0.037 0.000 1.168 131 W CA -0.786 56.563 57.345 0.006 0.000 1.141 131 W CB 0.962 30.411 29.460 -0.017 0.000 1.445 131 W HN 0.287 nan 8.180 nan 0.000 0.560 132 V N 2.994 123.026 119.914 0.196 0.000 2.487 132 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 132 V C -0.696 175.400 176.094 0.004 0.000 1.028 132 V CA -1.119 61.183 62.300 0.003 0.000 0.860 132 V CB 1.423 33.169 31.823 -0.128 0.000 0.991 132 V HN 0.475 nan 8.190 nan 0.000 0.427 133 L N 5.780 126.947 121.223 -0.093 0.000 2.275 133 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 133 L C -1.300 175.538 176.870 -0.053 0.000 1.046 133 L CA -0.208 54.613 54.840 -0.031 0.000 0.805 133 L CB 0.802 42.744 42.059 -0.196 0.000 1.193 133 L HN 0.571 nan 8.230 nan 0.000 0.426 134 Y N 3.015 123.385 120.300 0.117 0.000 2.387 134 Y HA 0.183 4.733 4.550 -0.000 0.000 0.336 134 Y C 1.091 177.061 175.900 0.116 0.000 1.067 134 Y CA -0.404 57.762 58.100 0.111 0.000 1.114 134 Y CB 1.678 40.197 38.460 0.099 0.000 1.208 134 Y HN 0.664 nan 8.280 nan 0.000 0.458 135 E N 2.124 122.485 120.200 0.269 0.000 2.106 135 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 135 E C -0.179 176.509 176.600 0.147 0.000 0.984 135 E CA 0.983 57.513 56.400 0.217 0.000 0.806 135 E CB 0.271 30.092 29.700 0.201 0.000 0.750 135 E HN 0.649 nan 8.360 nan 0.000 0.458 136 M N 0.086 119.771 119.600 0.141 0.000 2.705 136 M HA 0.370 4.850 4.480 -0.000 0.000 0.311 136 M C -2.395 173.901 176.300 -0.007 0.000 1.214 136 M CA -2.550 52.787 55.300 0.061 0.000 0.920 136 M CB 2.076 34.703 32.600 0.044 0.000 1.687 136 M HN -0.223 nan 8.290 nan 0.000 0.481 137 P HA 0.104 nan 4.420 nan 0.000 0.270 137 P C -0.557 176.582 177.300 -0.269 0.000 1.223 137 P CA 0.281 63.287 63.100 -0.157 0.000 0.785 137 P CB 0.506 32.144 31.700 -0.105 0.000 0.923 138 S N -0.334 115.078 115.700 -0.479 0.000 3.635 138 S HA -0.218 4.252 4.470 -0.000 0.000 0.328 138 S C -0.276 173.960 174.600 -0.606 0.000 1.135 138 S CA 0.932 58.785 58.200 -0.578 0.000 0.942 138 S CB -2.605 60.456 63.200 -0.231 0.000 0.930 138 S HN 0.514 nan 8.310 nan 0.000 0.512 139 Y N -2.050 117.993 120.300 -0.427 0.000 3.178 139 Y HA -0.236 4.314 4.550 -0.000 0.000 0.200 139 Y C 0.560 176.159 175.900 -0.503 0.000 1.427 139 Y CA 0.768 58.263 58.100 -1.009 0.000 1.250 139 Y CB -1.907 35.990 38.460 -0.938 0.000 1.421 139 Y HN 0.539 nan 8.280 nan 0.000 0.506 140 R N -0.258 120.194 120.500 -0.080 0.000 2.867 140 R HA 0.764 5.104 4.340 -0.000 0.000 0.268 140 R C 0.742 177.154 176.300 0.187 0.000 1.014 140 R CA -0.652 55.501 56.100 0.088 0.000 0.946 140 R CB 2.324 32.634 30.300 0.016 0.000 1.208 140 R HN 0.614 nan 8.270 nan 0.000 0.477 141 G N 1.181 110.065 108.800 0.140 0.000 2.698 141 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 141 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 141 G C -0.869 174.075 174.900 0.073 0.000 1.345 141 G CA -0.880 44.283 45.100 0.105 0.000 0.871 141 G HN 0.446 nan 8.290 nan 0.000 0.540 142 R N 0.508 121.013 120.500 0.008 0.000 2.697 142 R HA 0.139 4.479 4.340 -0.000 0.000 0.265 142 R C 0.589 176.689 176.300 -0.334 0.000 1.009 142 R CA 0.609 56.608 56.100 -0.167 0.000 1.099 142 R CB 0.037 30.240 30.300 -0.162 0.000 0.965 142 R HN 0.673 nan 8.270 nan 0.000 0.428 143 Q N 1.724 121.183 119.800 -0.568 0.000 2.348 143 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 143 Q C -1.298 174.178 176.000 -0.874 0.000 1.067 143 Q CA -0.685 54.732 55.803 -0.644 0.000 0.839 143 Q CB 2.107 30.555 28.738 -0.482 0.000 1.354 143 Q HN 0.432 nan 8.270 nan 0.000 0.447 144 Y N 0.461 120.673 120.300 -0.146 0.000 2.361 144 Y HA 0.304 4.854 4.550 -0.000 0.000 0.328 144 Y C -0.829 175.024 175.900 -0.079 0.000 1.044 144 Y CA -0.904 57.176 58.100 -0.034 0.000 1.085 144 Y CB 1.255 39.767 38.460 0.086 0.000 1.194 144 Y HN 0.516 nan 8.280 nan 0.000 0.438 145 L N 4.191 125.474 121.223 0.099 0.000 2.397 145 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 145 L C -1.333 175.586 176.870 0.083 0.000 1.148 145 L CA -0.154 54.727 54.840 0.069 0.000 0.825 145 L CB 0.421 42.526 42.059 0.076 0.000 1.117 145 L HN 0.540 nan 8.230 nan 0.000 0.456 146 L N 6.020 127.282 121.223 0.065 0.000 2.377 146 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 146 L C -0.111 176.872 176.870 0.187 0.000 0.991 146 L CA -0.027 54.821 54.840 0.013 0.000 0.851 146 L CB 1.187 43.159 42.059 -0.145 0.000 1.218 146 L HN 0.666 nan 8.230 nan 0.000 0.420 147 R N 3.398 124.064 120.500 0.276 0.000 2.643 147 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 147 R C -2.293 174.204 176.300 0.329 0.000 0.995 147 R CA -1.913 54.351 56.100 0.273 0.000 1.032 147 R CB 0.780 31.210 30.300 0.217 0.000 1.126 147 R HN 0.294 nan 8.270 nan 0.000 0.505 148 P HA 0.018 nan 4.420 nan 0.000 0.260 148 P C -0.422 176.985 177.300 0.179 0.000 1.172 148 P CA 0.743 63.969 63.100 0.209 0.000 0.760 148 P CB 0.543 32.324 31.700 0.135 0.000 0.773 149 G N 2.196 111.104 108.800 0.180 0.000 2.356 149 G HA2 0.109 4.069 3.960 -0.000 0.000 0.300 149 G HA3 0.109 4.069 3.960 -0.000 0.000 0.300 149 G C -1.801 173.115 174.900 0.026 0.000 1.331 149 G CA -0.801 44.320 45.100 0.035 0.000 0.905 149 G HN 0.398 nan 8.290 nan 0.000 0.587 150 E N -0.362 119.785 120.200 -0.088 0.000 2.216 150 E HA 0.534 4.884 4.350 -0.000 0.000 0.279 150 E C -1.509 175.030 176.600 -0.101 0.000 0.997 150 E CA -0.481 56.000 56.400 0.135 0.000 0.817 150 E CB 1.785 31.658 29.700 0.287 0.000 1.096 150 E HN 0.400 nan 8.360 nan 0.000 0.393 151 Y N 1.281 121.820 120.300 0.399 0.000 2.594 151 Y HA 0.259 4.809 4.550 -0.000 0.000 0.338 151 Y C 0.586 176.611 175.900 0.209 0.000 1.019 151 Y CA -0.668 57.617 58.100 0.310 0.000 1.306 151 Y CB 0.931 39.686 38.460 0.492 0.000 1.094 151 Y HN 0.397 nan 8.280 nan 0.000 0.534 152 R N 1.036 121.500 120.500 -0.060 0.000 2.323 152 R HA 0.184 4.524 4.340 -0.000 0.000 0.198 152 R C 0.362 176.549 176.300 -0.189 0.000 0.988 152 R CA 0.233 56.090 56.100 -0.405 0.000 1.041 152 R CB 0.337 30.289 30.300 -0.580 0.000 0.926 152 R HN 0.443 nan 8.270 nan 0.000 0.476 153 R N -0.706 119.731 120.500 -0.104 0.000 2.634 153 R HA -0.001 4.339 4.340 -0.000 0.000 0.263 153 R C 0.032 175.986 176.300 -0.576 0.000 1.060 153 R CA -0.676 55.278 56.100 -0.244 0.000 0.898 153 R CB 0.555 30.667 30.300 -0.313 0.000 1.253 153 R HN 0.037 nan 8.270 nan 0.000 0.461 154 Y N 1.974 121.797 120.300 -0.795 0.000 2.315 154 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 154 Y C 1.022 176.107 175.900 -1.358 0.000 1.154 154 Y CA 1.161 58.248 58.100 -1.689 0.000 1.229 154 Y CB -0.436 37.440 38.460 -0.973 0.000 0.980 154 Y HN 0.492 nan 8.280 nan 0.000 0.540 155 L N 0.527 121.025 121.223 -1.208 0.000 2.265 155 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 155 L C 1.549 178.145 176.870 -0.457 0.000 1.117 155 L CA 1.280 55.666 54.840 -0.757 0.000 0.782 155 L CB -0.489 41.187 42.059 -0.638 0.000 0.914 155 L HN 0.225 nan 8.230 nan 0.000 0.441 156 D N -0.722 119.442 120.400 -0.394 0.000 2.269 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 156 D C 1.561 178.000 176.300 0.232 0.000 0.963 156 D CA 0.899 54.877 54.000 -0.037 0.000 0.864 156 D CB -0.103 40.752 40.800 0.092 0.000 0.936 156 D HN 0.631 nan 8.370 nan 0.000 0.505 157 W N -0.498 120.855 121.300 0.089 0.000 3.239 157 W HA 0.496 5.156 4.660 -0.000 0.000 0.348 157 W C 1.022 177.507 176.519 -0.058 0.000 1.183 157 W CA -0.174 57.182 57.345 0.018 0.000 1.819 157 W CB -0.347 28.999 29.460 -0.190 0.000 1.091 157 W HN -0.025 nan 8.180 nan 0.000 0.629 158 G N 0.695 109.431 108.800 -0.108 0.000 2.147 158 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.244 158 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.244 158 G C 0.398 175.186 174.900 -0.186 0.000 1.005 158 G CA -0.160 44.902 45.100 -0.063 0.000 0.713 158 G HN 0.876 nan 8.290 nan 0.000 0.515 159 A N -0.956 121.550 122.820 -0.523 0.000 2.286 159 A HA 0.845 5.165 4.320 -0.000 0.000 0.286 159 A C 1.275 178.822 177.584 -0.062 0.000 1.097 159 A CA 0.364 52.091 52.037 -0.517 0.000 0.821 159 A CB 0.569 19.235 19.000 -0.557 0.000 1.076 159 A HN 0.413 nan 8.150 nan 0.000 0.490 160 M N 0.552 120.157 119.600 0.009 0.000 2.476 160 M HA 0.068 4.548 4.480 -0.000 0.000 0.262 160 M C 0.189 176.433 176.300 -0.093 0.000 1.111 160 M CA 0.746 56.081 55.300 0.058 0.000 1.127 160 M CB -0.163 32.475 32.600 0.064 0.000 1.376 160 M HN 0.898 nan 8.290 nan 0.000 0.465 161 N N -0.958 117.514 118.700 -0.380 0.000 2.831 161 N HA 0.560 5.300 4.740 -0.000 0.000 0.276 161 N C -0.394 174.521 175.510 -0.992 0.000 1.416 161 N CA -0.599 51.982 53.050 -0.781 0.000 0.799 161 N CB 0.712 38.995 38.487 -0.339 0.000 1.554 161 N HN -0.096 nan 8.380 nan 0.000 0.541 162 A N -1.074 121.211 122.820 -0.891 0.000 2.307 162 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 162 A C 0.102 177.573 177.584 -0.189 0.000 1.228 162 A CA -0.073 51.635 52.037 -0.548 0.000 0.857 162 A CB -0.532 17.998 19.000 -0.785 0.000 0.897 162 A HN 0.477 nan 8.150 nan 0.000 0.495 163 K N -0.180 120.140 120.400 -0.133 0.000 2.237 163 K HA 0.443 4.763 4.320 -0.000 0.000 0.270 163 K C -0.746 175.892 176.600 0.062 0.000 1.015 163 K CA 0.011 56.287 56.287 -0.019 0.000 0.949 163 K CB 1.572 34.065 32.500 -0.011 0.000 0.976 163 K HN 0.188 nan 8.250 nan 0.000 0.472 164 V N 0.134 120.086 119.914 0.064 0.000 2.882 164 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 164 V C -0.143 175.989 176.094 0.063 0.000 1.273 164 V CA -0.230 62.118 62.300 0.080 0.000 0.949 164 V CB 1.736 33.580 31.823 0.035 0.000 1.071 164 V HN 0.881 nan 8.190 nan 0.000 0.432 165 G N 3.621 112.467 108.800 0.077 0.000 2.743 165 G HA2 0.528 4.487 3.960 -0.000 0.000 0.206 165 G HA3 0.528 4.487 3.960 -0.000 0.000 0.206 165 G C 0.316 175.218 174.900 0.002 0.000 1.115 165 G CA 0.705 45.826 45.100 0.035 0.000 0.782 165 G HN 1.526 nan 8.290 nan 0.000 0.524 166 S N -0.871 114.857 115.700 0.047 0.000 2.570 166 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 166 S C -1.363 173.375 174.600 0.229 0.000 1.149 166 S CA -0.788 57.416 58.200 0.007 0.000 0.837 166 S CB 2.069 65.047 63.200 -0.370 0.000 1.124 166 S HN 0.081 nan 8.310 nan 0.000 0.465 167 L N 1.192 122.587 121.223 0.287 0.000 2.381 167 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 167 L C -0.158 177.044 176.870 0.554 0.000 0.997 167 L CA -0.664 54.404 54.840 0.380 0.000 0.818 167 L CB 2.133 44.305 42.059 0.188 0.000 1.310 167 L HN 0.739 nan 8.230 nan 0.000 0.416 168 R N 1.792 122.609 120.500 0.528 0.000 2.698 168 R HA 0.552 4.892 4.340 -0.000 0.000 0.275 168 R C -1.354 174.953 176.300 0.011 0.000 1.001 168 R CA -0.863 55.377 56.100 0.234 0.000 0.896 168 R CB 2.320 32.681 30.300 0.101 0.000 1.218 168 R HN 0.657 nan 8.270 nan 0.000 0.462 169 R N 1.654 121.856 120.500 -0.497 0.000 2.349 169 R HA 0.329 4.669 4.340 -0.000 0.000 0.299 169 R C -0.483 175.415 176.300 -0.670 0.000 1.027 169 R CA -0.665 54.764 56.100 -1.117 0.000 0.958 169 R CB 1.791 30.902 30.300 -1.981 0.000 1.047 169 R HN 0.220 nan 8.270 nan 0.000 0.468 170 V N 5.734 125.382 119.914 -0.442 0.000 2.372 170 V HA 0.091 4.211 4.120 -0.000 0.000 0.261 170 V C 0.925 176.973 176.094 -0.076 0.000 1.055 170 V CA 0.224 62.420 62.300 -0.173 0.000 0.930 170 V CB 0.478 32.279 31.823 -0.036 0.000 1.031 170 V HN 0.870 nan 8.190 nan 0.000 0.479 171 M N 1.182 120.717 119.600 -0.109 0.000 2.429 171 M HA 0.587 5.067 4.480 -0.000 0.000 0.230 171 M C -0.208 176.080 176.300 -0.020 0.000 1.469 171 M CA 0.071 55.367 55.300 -0.005 0.000 1.097 171 M CB 0.851 33.440 32.600 -0.018 0.000 1.490 171 M HN 0.498 nan 8.290 nan 0.000 0.556 172 D N 0.000 120.366 120.400 -0.057 0.000 6.856 172 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 172 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 172 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683