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 1z0m_1_C DATA FIRST_RESID 77 DATA SEQUENCE ARPTVFRWTG GGKEVYLSGS FNNWSKLPLT RSQNNFVAIL DLPEGEHQYK DATA SEQUENCE FFVDGQWTHD PSEPIVTSQL GTVNNIIQVK 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 77 A HA 0.000 nan 4.320 nan 0.000 0.244 77 A C 0.000 177.571 177.584 -0.021 0.000 1.274 77 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 77 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 78 R N 2.265 122.748 120.500 -0.027 0.000 2.346 78 R HA 0.564 4.899 4.340 -0.008 0.000 0.311 78 R C -2.727 173.537 176.300 -0.059 0.000 0.983 78 R CA -1.959 54.120 56.100 -0.035 0.000 0.880 78 R CB 1.367 31.651 30.300 -0.028 0.000 1.100 78 R HN 0.413 nan 8.270 nan 0.000 0.453 79 P HA -0.058 nan 4.420 nan 0.000 0.256 79 P C -0.987 176.260 177.300 -0.089 0.000 1.173 79 P CA 0.629 63.692 63.100 -0.061 0.000 0.768 79 P CB 0.538 32.212 31.700 -0.042 0.000 0.758 80 T N 3.248 117.730 114.554 -0.119 0.000 2.779 80 T HA 0.314 4.659 4.350 -0.008 0.000 0.280 80 T C 0.029 174.579 174.700 -0.250 0.000 0.987 80 T CA -0.536 61.427 62.100 -0.228 0.000 0.966 80 T CB 0.837 69.506 68.868 -0.332 0.000 0.933 80 T HN -0.050 nan 8.240 nan 0.000 0.442 81 V N 4.526 124.274 119.914 -0.277 0.000 2.461 81 V HA 0.383 4.498 4.120 -0.008 0.000 0.275 81 V C -0.582 175.302 176.094 -0.350 0.000 1.047 81 V CA -0.449 61.752 62.300 -0.164 0.000 0.955 81 V CB -0.158 31.617 31.823 -0.080 0.000 0.988 81 V HN 0.730 nan 8.190 nan 0.000 0.471 82 F N 4.567 124.527 119.950 0.017 0.000 2.426 82 F HA 0.640 5.160 4.527 -0.012 0.000 0.348 82 F C 0.375 176.343 175.800 0.279 0.000 1.124 82 F CA -0.572 57.513 58.000 0.142 0.000 1.008 82 F CB 1.314 40.360 39.000 0.077 0.000 1.139 82 F HN 0.345 nan 8.300 nan 0.000 0.452 83 R N 4.356 125.132 120.500 0.461 0.000 2.483 83 R HA 0.187 4.522 4.340 -0.008 0.000 0.303 83 R C -1.646 174.837 176.300 0.305 0.000 0.987 83 R CA -0.538 55.761 56.100 0.331 0.000 0.881 83 R CB 1.124 31.525 30.300 0.168 0.000 1.177 83 R HN 0.871 nan 8.270 nan 0.000 0.451 84 W N 6.501 127.820 121.300 0.032 0.000 2.332 84 W HA 0.142 4.795 4.660 -0.012 0.000 0.306 84 W C -0.245 176.260 176.519 -0.023 0.000 1.149 84 W CA -0.346 56.854 57.345 -0.241 0.000 1.271 84 W CB 1.525 30.715 29.460 -0.449 0.000 1.243 84 W HN 0.760 nan 8.180 nan 0.000 0.459 85 T N 0.987 115.095 114.554 -0.743 0.000 3.092 85 T HA 0.131 4.476 4.350 -0.008 0.000 0.258 85 T C 1.272 175.526 174.700 -0.744 0.000 1.031 85 T CA 0.316 62.094 62.100 -0.537 0.000 0.925 85 T CB 0.502 69.176 68.868 -0.323 0.000 1.036 85 T HN 0.474 nan 8.240 nan 0.000 0.544 86 G N 0.653 108.532 108.800 -1.534 0.000 3.141 86 G HA2 0.509 4.464 3.960 -0.008 0.000 0.218 86 G HA3 0.509 4.464 3.960 -0.008 0.000 0.218 86 G C 0.917 175.684 174.900 -0.221 0.000 1.170 86 G CA -0.074 44.442 45.100 -0.974 0.000 0.769 86 G HN 0.971 nan 8.290 nan 0.000 0.546 87 G N -1.214 107.551 108.800 -0.058 0.000 2.796 87 G HA2 0.446 4.401 3.960 -0.008 0.000 0.226 87 G HA3 0.446 4.401 3.960 -0.008 0.000 0.226 87 G C 0.377 175.521 174.900 0.406 0.000 1.381 87 G CA -0.014 45.221 45.100 0.224 0.000 0.867 87 G HN 2.147 nan 8.290 nan 0.000 0.552 88 G N -1.871 107.107 108.800 0.296 0.000 2.355 88 G HA2 0.447 4.402 3.960 -0.008 0.000 0.619 88 G HA3 0.447 4.402 3.960 -0.008 0.000 0.619 88 G C 0.080 175.119 174.900 0.231 0.000 1.337 88 G CA 0.533 45.729 45.100 0.160 0.000 0.993 88 G HN 1.103 nan 8.290 nan 0.000 0.599 89 K N -0.236 120.221 120.400 0.095 0.000 2.312 89 K HA 0.218 4.533 4.320 -0.008 0.000 0.206 89 K C 0.524 177.207 176.600 0.137 0.000 1.121 89 K CA 1.050 57.443 56.287 0.177 0.000 0.923 89 K CB 0.441 32.999 32.500 0.096 0.000 1.162 89 K HN 0.682 nan 8.250 nan 0.000 0.478 90 E N 1.577 121.752 120.200 -0.041 0.000 2.220 90 E HA 0.367 4.712 4.350 -0.008 0.000 0.256 90 E C -1.133 175.302 176.600 -0.276 0.000 0.881 90 E CA -0.735 55.603 56.400 -0.102 0.000 0.766 90 E CB 2.111 31.841 29.700 0.050 0.000 1.187 90 E HN -0.228 nan 8.360 nan 0.000 0.419 91 V N 3.908 123.484 119.914 -0.564 0.000 2.417 91 V HA 0.318 4.433 4.120 -0.008 0.000 0.291 91 V C -1.090 174.818 176.094 -0.310 0.000 1.024 91 V CA -0.724 61.260 62.300 -0.527 0.000 0.861 91 V CB 0.315 31.560 31.823 -0.963 0.000 0.985 91 V HN 0.594 nan 8.190 nan 0.000 0.436 92 Y N 4.002 124.261 120.300 -0.068 0.000 2.420 92 Y HA 0.670 5.218 4.550 -0.004 0.000 0.334 92 Y C -0.092 175.836 175.900 0.047 0.000 1.094 92 Y CA -0.970 57.135 58.100 0.007 0.000 1.126 92 Y CB 1.792 40.243 38.460 -0.015 0.000 1.217 92 Y HN 0.536 nan 8.280 nan 0.000 0.462 93 L N 2.171 123.484 121.223 0.150 0.000 2.309 93 L HA 0.712 5.047 4.340 -0.008 0.000 0.282 93 L C -0.313 176.536 176.870 -0.036 0.000 1.036 93 L CA 0.082 54.919 54.840 -0.005 0.000 0.806 93 L CB 1.365 43.367 42.059 -0.095 0.000 1.220 93 L HN 0.571 nan 8.230 nan 0.000 0.429 94 S N 2.959 118.612 115.700 -0.078 0.000 2.548 94 S HA 0.946 5.411 4.470 -0.008 0.000 0.276 94 S C -0.639 173.644 174.600 -0.528 0.000 1.129 94 S CA 0.131 58.258 58.200 -0.122 0.000 0.931 94 S CB 1.217 64.605 63.200 0.313 0.000 1.068 94 S HN 1.150 nan 8.310 nan 0.000 0.480 95 G N 1.012 109.010 108.800 -1.337 0.000 2.645 95 G HA2 0.449 4.405 3.960 -0.008 0.000 0.292 95 G HA3 0.449 4.405 3.960 -0.008 0.000 0.292 95 G C 0.525 174.048 174.900 -2.294 0.000 1.415 95 G CA -0.022 43.826 45.100 -2.088 0.000 0.785 95 G HN 1.136 nan 8.290 nan 0.000 0.483 96 S N -0.871 113.904 115.700 -1.541 0.000 2.507 96 S HA -0.043 4.422 4.470 -0.008 0.000 0.235 96 S C 1.672 176.007 174.600 -0.441 0.000 0.988 96 S CA 1.673 59.413 58.200 -0.766 0.000 0.944 96 S CB -0.529 62.589 63.200 -0.136 0.000 0.762 96 S HN 0.825 nan 8.310 nan 0.000 0.526 97 F N 2.147 121.939 119.950 -0.263 0.000 2.746 97 F HA 0.422 4.946 4.527 -0.006 0.000 0.297 97 F C 0.845 176.545 175.800 -0.168 0.000 1.113 97 F CA -0.249 57.671 58.000 -0.133 0.000 1.367 97 F CB -0.660 38.252 39.000 -0.145 0.000 1.111 97 F HN 0.286 nan 8.300 nan 0.000 0.590 98 N N -0.137 118.304 118.700 -0.432 0.000 2.433 98 N HA 0.064 4.799 4.740 -0.008 0.000 0.270 98 N C -0.216 175.149 175.510 -0.242 0.000 1.354 98 N CA -0.450 52.467 53.050 -0.221 0.000 0.889 98 N CB -1.137 37.258 38.487 -0.152 0.000 1.285 98 N HN 0.235 nan 8.380 nan 0.000 0.503 99 N N 0.319 118.864 118.700 -0.257 0.000 2.710 99 N HA -0.227 4.508 4.740 -0.008 0.000 0.249 99 N C -1.020 174.493 175.510 0.005 0.000 1.059 99 N CA 1.067 54.051 53.050 -0.110 0.000 0.720 99 N CB -0.911 37.570 38.487 -0.010 0.000 0.983 99 N HN 0.702 nan 8.380 nan 0.000 0.544 100 W N -1.557 119.648 121.300 -0.158 0.000 4.435 100 W HA -0.251 4.405 4.660 -0.006 0.000 0.351 100 W C 0.678 177.169 176.519 -0.046 0.000 1.319 100 W CA 0.470 57.753 57.345 -0.103 0.000 0.791 100 W CB -2.268 27.132 29.460 -0.100 0.000 2.419 100 W HN 0.031 nan 8.180 nan 0.000 1.406 101 S N 0.016 115.726 115.700 0.018 0.000 2.661 101 S HA 0.507 4.972 4.470 -0.008 0.000 0.265 101 S C 0.567 175.146 174.600 -0.035 0.000 1.225 101 S CA -0.650 57.543 58.200 -0.011 0.000 0.986 101 S CB 0.947 64.127 63.200 -0.033 0.000 1.008 101 S HN 0.085 nan 8.310 nan 0.000 0.565 102 K N 1.562 121.923 120.400 -0.065 0.000 2.478 102 K HA 0.333 4.648 4.320 -0.008 0.000 0.236 102 K C -1.184 175.533 176.600 0.195 0.000 1.021 102 K CA -0.428 55.844 56.287 -0.026 0.000 1.010 102 K CB 0.870 33.157 32.500 -0.354 0.000 1.331 102 K HN 0.327 nan 8.250 nan 0.000 0.470 103 L N 4.331 125.642 121.223 0.148 0.000 2.361 103 L HA 0.248 4.583 4.340 -0.008 0.000 0.278 103 L C -2.526 174.407 176.870 0.106 0.000 1.113 103 L CA -1.407 53.510 54.840 0.128 0.000 0.849 103 L CB 0.294 42.382 42.059 0.048 0.000 1.155 103 L HN 0.306 nan 8.230 nan 0.000 0.452 104 P HA 0.152 nan 4.420 nan 0.000 0.271 104 P C -1.006 176.217 177.300 -0.128 0.000 1.216 104 P CA 0.039 62.932 63.100 -0.346 0.000 0.776 104 P CB 0.565 32.110 31.700 -0.258 0.000 0.881 105 L N 2.232 123.399 121.223 -0.095 0.000 2.322 105 L HA 0.355 4.690 4.340 -0.008 0.000 0.279 105 L C 0.604 177.573 176.870 0.165 0.000 1.036 105 L CA -0.563 54.342 54.840 0.108 0.000 0.807 105 L CB 1.143 43.352 42.059 0.251 0.000 1.226 105 L HN 0.251 nan 8.230 nan 0.000 0.433 106 T N 2.519 117.150 114.554 0.129 0.000 2.814 106 T HA 0.150 4.496 4.350 -0.008 0.000 0.297 106 T C 0.296 175.010 174.700 0.023 0.000 0.956 106 T CA -0.237 61.905 62.100 0.069 0.000 1.123 106 T CB 0.447 69.336 68.868 0.035 0.000 0.902 106 T HN 0.411 nan 8.240 nan 0.000 0.528 107 R N 2.388 122.829 120.500 -0.099 0.000 2.389 107 R HA 0.342 4.677 4.340 -0.008 0.000 0.295 107 R C -0.393 175.766 176.300 -0.233 0.000 1.075 107 R CA -0.005 55.861 56.100 -0.391 0.000 1.005 107 R CB 0.338 30.343 30.300 -0.492 0.000 0.987 107 R HN 0.595 nan 8.270 nan 0.000 0.452 108 S N 3.389 118.943 115.700 -0.243 0.000 2.706 108 S HA 0.119 4.584 4.470 -0.008 0.000 0.270 108 S C -1.267 173.254 174.600 -0.132 0.000 1.163 108 S CA -0.540 57.578 58.200 -0.136 0.000 1.042 108 S CB 0.827 63.985 63.200 -0.070 0.000 1.079 108 S HN 0.823 nan 8.310 nan 0.000 0.474 109 Q N 3.485 123.215 119.800 -0.117 0.000 2.460 109 Q HA -0.185 4.150 4.340 -0.008 0.000 0.311 109 Q C 0.334 176.264 176.000 -0.118 0.000 1.396 109 Q CA 0.684 56.429 55.803 -0.096 0.000 0.838 109 Q CB -1.468 27.230 28.738 -0.067 0.000 1.140 109 Q HN 0.861 nan 8.270 nan 0.000 0.415 110 N N -2.517 116.085 118.700 -0.163 0.000 2.809 110 N HA -0.196 4.539 4.740 -0.008 0.000 0.244 110 N C -0.370 175.025 175.510 -0.191 0.000 1.018 110 N CA 1.687 54.636 53.050 -0.169 0.000 0.917 110 N CB -0.710 37.728 38.487 -0.082 0.000 1.130 110 N HN 0.485 nan 8.380 nan 0.000 0.591 111 N N -0.176 118.404 118.700 -0.200 0.000 2.476 111 N HA 0.535 5.270 4.740 -0.008 0.000 0.276 111 N C -0.412 174.948 175.510 -0.250 0.000 1.204 111 N CA 0.007 52.997 53.050 -0.101 0.000 0.974 111 N CB 0.328 38.795 38.487 -0.033 0.000 1.204 111 N HN -0.031 nan 8.380 nan 0.000 0.543 112 F N -0.157 119.869 119.950 0.125 0.000 2.493 112 F HA 0.542 5.068 4.527 -0.002 0.000 0.329 112 F C -0.132 175.779 175.800 0.185 0.000 1.126 112 F CA -0.771 57.321 58.000 0.153 0.000 0.937 112 F CB 1.309 40.429 39.000 0.201 0.000 1.146 112 F HN -0.058 nan 8.300 nan 0.000 0.442 113 V N 1.732 121.817 119.914 0.285 0.000 2.925 113 V HA 0.953 5.069 4.120 -0.008 0.000 0.311 113 V C -0.688 175.533 176.094 0.211 0.000 1.104 113 V CA -1.091 61.354 62.300 0.241 0.000 0.954 113 V CB 1.774 33.680 31.823 0.138 0.000 1.022 113 V HN 0.932 nan 8.190 nan 0.000 0.427 114 A N 3.290 126.250 122.820 0.234 0.000 2.515 114 A HA 0.898 5.213 4.320 -0.008 0.000 0.298 114 A C -1.276 176.415 177.584 0.177 0.000 1.059 114 A CA -0.537 51.600 52.037 0.166 0.000 0.698 114 A CB 1.572 20.647 19.000 0.125 0.000 1.289 114 A HN 0.704 nan 8.150 nan 0.000 0.404 115 I N 2.393 123.021 120.570 0.098 0.000 2.354 115 I HA 0.369 4.534 4.170 -0.008 0.000 0.292 115 I C -0.903 175.234 176.117 0.033 0.000 0.989 115 I CA -0.318 61.024 61.300 0.069 0.000 1.188 115 I CB 1.292 39.305 38.000 0.021 0.000 1.342 115 I HN 0.496 nan 8.210 nan 0.000 0.457 116 L N 5.279 126.518 121.223 0.028 0.000 2.346 116 L HA 0.432 4.767 4.340 -0.008 0.000 0.274 116 L C -0.694 176.115 176.870 -0.100 0.000 1.007 116 L CA -0.966 53.828 54.840 -0.077 0.000 0.818 116 L CB 2.153 44.078 42.059 -0.224 0.000 1.284 116 L HN 0.423 nan 8.230 nan 0.000 0.424 117 D N 4.286 124.623 120.400 -0.105 0.000 2.352 117 D HA 0.401 5.037 4.640 -0.008 0.000 0.245 117 D C -0.413 175.801 176.300 -0.144 0.000 1.224 117 D CA 0.264 54.206 54.000 -0.098 0.000 0.879 117 D CB 1.174 41.938 40.800 -0.061 0.000 1.057 117 D HN 0.214 nan 8.370 nan 0.000 0.491 118 L N 4.550 125.672 121.223 -0.169 0.000 2.346 118 L HA 0.395 4.730 4.340 -0.008 0.000 0.276 118 L C -2.092 174.737 176.870 -0.067 0.000 1.006 118 L CA -1.995 52.703 54.840 -0.235 0.000 0.817 118 L CB 2.284 44.039 42.059 -0.507 0.000 1.272 118 L HN 0.067 nan 8.230 nan 0.000 0.421 119 P HA -0.013 nan 4.420 nan 0.000 0.270 119 P C -0.621 176.792 177.300 0.188 0.000 1.223 119 P CA -0.356 62.806 63.100 0.103 0.000 0.785 119 P CB 0.558 32.331 31.700 0.122 0.000 0.923 120 E N 0.494 120.760 120.200 0.109 0.000 2.467 120 E HA 0.281 4.626 4.350 -0.008 0.000 0.264 120 E C 0.500 177.146 176.600 0.076 0.000 1.020 120 E CA 0.518 56.973 56.400 0.091 0.000 0.945 120 E CB -0.368 29.360 29.700 0.046 0.000 0.942 120 E HN 0.795 nan 8.360 nan 0.000 0.449 121 G N 2.591 111.409 108.800 0.030 0.000 2.331 121 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.479 121 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.479 121 G C -1.205 173.583 174.900 -0.187 0.000 1.262 121 G CA -0.366 44.686 45.100 -0.080 0.000 1.029 121 G HN 0.681 nan 8.290 nan 0.000 0.487 122 E N 0.251 120.295 120.200 -0.261 0.000 2.197 122 E HA 0.565 4.910 4.350 -0.008 0.000 0.281 122 E C -0.746 175.623 176.600 -0.385 0.000 0.995 122 E CA -0.675 55.612 56.400 -0.188 0.000 0.808 122 E CB 0.517 30.183 29.700 -0.056 0.000 1.093 122 E HN 0.475 nan 8.360 nan 0.000 0.394 123 H N 3.368 122.556 119.070 0.198 0.000 2.658 123 H HA 0.228 4.780 4.556 -0.006 0.000 0.337 123 H C -0.663 174.881 175.328 0.359 0.000 1.009 123 H CA -0.638 55.582 56.048 0.287 0.000 1.231 123 H CB 1.400 31.383 29.762 0.367 0.000 1.508 123 H HN 0.482 nan 8.280 nan 0.000 0.517 124 Q N 2.508 122.527 119.800 0.365 0.000 2.230 124 Q HA 0.409 4.744 4.340 -0.008 0.000 0.253 124 Q C -0.890 175.284 176.000 0.290 0.000 0.919 124 Q CA -0.720 55.293 55.803 0.350 0.000 0.908 124 Q CB 2.089 31.023 28.738 0.327 0.000 1.245 124 Q HN 0.645 nan 8.270 nan 0.000 0.437 125 Y N -1.238 119.177 120.300 0.191 0.000 2.689 125 Y HA 0.755 5.302 4.550 -0.006 0.000 0.333 125 Y C -1.510 174.510 175.900 0.200 0.000 1.208 125 Y CA -1.227 56.881 58.100 0.013 0.000 1.055 125 Y CB 1.750 40.246 38.460 0.060 0.000 1.304 125 Y HN 0.530 nan 8.280 nan 0.000 0.455 126 K N 0.640 121.143 120.400 0.171 0.000 2.579 126 K HA 0.619 4.935 4.320 -0.008 0.000 0.284 126 K C -2.256 174.331 176.600 -0.023 0.000 0.990 126 K CA -0.719 55.671 56.287 0.171 0.000 0.880 126 K CB 1.883 34.684 32.500 0.502 0.000 1.488 126 K HN 0.597 nan 8.250 nan 0.000 0.425 127 F N 1.145 121.249 119.950 0.257 0.000 2.470 127 F HA 0.497 5.018 4.527 -0.011 0.000 0.329 127 F C -0.301 175.489 175.800 -0.017 0.000 1.072 127 F CA -0.684 57.325 58.000 0.016 0.000 0.989 127 F CB 0.976 39.731 39.000 -0.408 0.000 1.193 127 F HN 0.261 nan 8.300 nan 0.000 0.481 128 F N 2.777 122.638 119.950 -0.149 0.000 2.325 128 F HA 0.607 5.128 4.527 -0.010 0.000 0.369 128 F C -0.950 174.691 175.800 -0.266 0.000 1.095 128 F CA -1.019 56.745 58.000 -0.393 0.000 1.082 128 F CB 0.661 39.273 39.000 -0.646 0.000 1.289 128 F HN 0.085 nan 8.300 nan 0.000 0.462 129 V N 5.426 125.011 119.914 -0.549 0.000 2.357 129 V HA 0.225 4.340 4.120 -0.008 0.000 0.284 129 V C -0.459 175.372 176.094 -0.438 0.000 1.018 129 V CA -1.030 60.977 62.300 -0.488 0.000 0.841 129 V CB 1.214 32.713 31.823 -0.540 0.000 0.991 129 V HN 0.671 nan 8.190 nan 0.000 0.437 130 D N 4.557 124.770 120.400 -0.311 0.000 2.706 130 D HA -0.214 4.421 4.640 -0.008 0.000 0.230 130 D C 1.344 177.428 176.300 -0.361 0.000 1.184 130 D CA 1.649 55.510 54.000 -0.232 0.000 0.628 130 D CB -0.941 39.773 40.800 -0.143 0.000 1.019 130 D HN 1.406 nan 8.370 nan 0.000 0.415 131 G N -0.759 107.642 108.800 -0.666 0.000 2.143 131 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.249 131 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.249 131 G C 0.019 174.237 174.900 -1.137 0.000 0.981 131 G CA 0.097 44.656 45.100 -0.902 0.000 0.665 131 G HN 0.399 nan 8.290 nan 0.000 0.528 132 Q N -0.880 118.263 119.800 -1.096 0.000 2.325 132 Q HA 0.388 4.723 4.340 -0.008 0.000 0.270 132 Q C -0.407 175.283 176.000 -0.516 0.000 1.020 132 Q CA -0.803 54.638 55.803 -0.603 0.000 0.785 132 Q CB 1.029 29.605 28.738 -0.270 0.000 1.259 132 Q HN 0.385 nan 8.270 nan 0.000 0.452 133 W N 2.459 123.699 121.300 -0.100 0.000 2.417 133 W HA 0.104 4.759 4.660 -0.008 0.000 0.332 133 W C 0.187 176.734 176.519 0.048 0.000 1.413 133 W CA 0.518 57.932 57.345 0.115 0.000 1.299 133 W CB 0.620 30.179 29.460 0.166 0.000 1.304 133 W HN 0.242 nan 8.180 nan 0.000 0.565 134 T N 3.372 118.103 114.554 0.295 0.000 2.971 134 T HA 0.140 4.485 4.350 -0.008 0.000 0.304 134 T C -0.363 174.518 174.700 0.302 0.000 1.038 134 T CA -0.903 61.300 62.100 0.171 0.000 1.007 134 T CB 0.916 69.748 68.868 -0.061 0.000 1.055 134 T HN 0.376 nan 8.240 nan 0.000 0.451 135 H N 1.023 120.271 119.070 0.296 0.000 2.508 135 H HA 0.528 5.079 4.556 -0.008 0.000 0.344 135 H C -1.057 174.551 175.328 0.467 0.000 1.192 135 H CA -0.732 55.528 56.048 0.353 0.000 1.290 135 H CB 1.096 30.980 29.762 0.202 0.000 1.571 135 H HN 0.424 nan 8.280 nan 0.000 0.555 136 D N 2.204 122.942 120.400 0.564 0.000 2.380 136 D HA 0.118 4.753 4.640 -0.008 0.000 0.230 136 D C -1.621 174.867 176.300 0.313 0.000 1.154 136 D CA -2.423 51.841 54.000 0.441 0.000 0.859 136 D CB 1.348 42.456 40.800 0.513 0.000 1.045 136 D HN 0.350 nan 8.370 nan 0.000 0.495 137 P HA -0.075 nan 4.420 nan 0.000 0.234 137 P C 0.856 178.251 177.300 0.159 0.000 1.167 137 P CA 0.495 63.731 63.100 0.227 0.000 0.763 137 P CB 0.216 31.994 31.700 0.130 0.000 0.835 138 S N -2.538 113.237 115.700 0.124 0.000 2.556 138 S HA 0.112 4.577 4.470 -0.008 0.000 0.216 138 S C 0.697 175.365 174.600 0.113 0.000 0.970 138 S CA -0.276 57.977 58.200 0.089 0.000 0.912 138 S CB -0.231 62.993 63.200 0.040 0.000 0.790 138 S HN -0.065 nan 8.310 nan 0.000 0.504 139 E N 1.978 122.278 120.200 0.166 0.000 2.235 139 E HA 0.521 4.867 4.350 -0.008 0.000 0.265 139 E C -2.929 173.766 176.600 0.159 0.000 0.940 139 E CA -2.688 53.818 56.400 0.178 0.000 0.819 139 E CB 0.495 30.351 29.700 0.259 0.000 1.206 139 E HN 0.097 nan 8.360 nan 0.000 0.409 140 P HA 0.090 nan 4.420 nan 0.000 0.267 140 P C -0.472 176.883 177.300 0.092 0.000 1.200 140 P CA 0.443 63.606 63.100 0.106 0.000 0.772 140 P CB 0.285 32.047 31.700 0.104 0.000 0.855 141 I N -0.646 119.960 120.570 0.059 0.000 2.894 141 I HA 0.802 4.967 4.170 -0.008 0.000 0.302 141 I C -0.620 175.498 176.117 0.001 0.000 1.188 141 I CA -1.404 59.907 61.300 0.018 0.000 1.014 141 I CB 2.391 40.379 38.000 -0.019 0.000 1.242 141 I HN 0.133 nan 8.210 nan 0.000 0.430 142 V N -0.370 119.534 119.914 -0.016 0.000 3.160 142 V HA 0.790 4.905 4.120 -0.008 0.000 0.310 142 V C -0.056 176.009 176.094 -0.049 0.000 1.181 142 V CA -0.496 61.794 62.300 -0.016 0.000 1.047 142 V CB 1.520 33.351 31.823 0.014 0.000 1.068 142 V HN 0.959 nan 8.190 nan 0.000 0.441 143 T N -0.079 114.447 114.554 -0.048 0.000 2.837 143 T HA 0.640 4.985 4.350 -0.008 0.000 0.285 143 T C 0.367 175.032 174.700 -0.059 0.000 0.984 143 T CA 0.184 62.242 62.100 -0.070 0.000 1.049 143 T CB 1.030 69.858 68.868 -0.067 0.000 0.947 143 T HN 1.620 nan 8.240 nan 0.000 0.472 144 S N 2.357 118.003 115.700 -0.090 0.000 2.617 144 S HA 0.114 4.579 4.470 -0.008 0.000 0.259 144 S C 1.238 175.784 174.600 -0.090 0.000 1.301 144 S CA -0.661 57.484 58.200 -0.091 0.000 0.984 144 S CB 0.478 63.574 63.200 -0.174 0.000 0.954 144 S HN 0.830 nan 8.310 nan 0.000 0.572 145 Q N -0.927 118.824 119.800 -0.082 0.000 2.291 145 Q HA -0.014 4.321 4.340 -0.008 0.000 0.205 145 Q C 1.686 177.630 176.000 -0.093 0.000 0.970 145 Q CA 0.586 56.347 55.803 -0.071 0.000 0.876 145 Q CB -0.274 28.432 28.738 -0.055 0.000 0.935 145 Q HN 0.735 nan 8.270 nan 0.000 0.455 146 L N -0.870 120.273 121.223 -0.134 0.000 2.465 146 L HA 0.079 4.415 4.340 -0.008 0.000 0.224 146 L C 1.109 177.897 176.870 -0.137 0.000 1.145 146 L CA 1.906 56.655 54.840 -0.151 0.000 0.834 146 L CB -0.124 41.803 42.059 -0.219 0.000 0.944 146 L HN 0.311 nan 8.230 nan 0.000 0.451 147 G N -1.269 107.455 108.800 -0.126 0.000 2.176 147 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.253 147 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.253 147 G C 0.509 175.333 174.900 -0.125 0.000 0.979 147 G CA 0.531 45.568 45.100 -0.106 0.000 0.641 147 G HN 0.729 nan 8.290 nan 0.000 0.530 148 T N -1.635 112.815 114.554 -0.173 0.000 2.882 148 T HA 0.622 4.967 4.350 -0.008 0.000 0.287 148 T C 0.255 174.848 174.700 -0.179 0.000 1.014 148 T CA -0.243 61.739 62.100 -0.197 0.000 1.049 148 T CB 2.543 71.227 68.868 -0.306 0.000 1.001 148 T HN 0.759 nan 8.240 nan 0.000 0.525 149 V N 3.313 123.124 119.914 -0.173 0.000 2.383 149 V HA 0.397 4.513 4.120 -0.008 0.000 0.275 149 V C -0.200 175.807 176.094 -0.145 0.000 1.036 149 V CA -0.877 61.299 62.300 -0.207 0.000 0.889 149 V CB 0.668 32.256 31.823 -0.393 0.000 0.985 149 V HN 0.830 nan 8.190 nan 0.000 0.459 150 N N 3.510 122.161 118.700 -0.082 0.000 2.319 150 N HA 0.417 5.153 4.740 -0.008 0.000 0.305 150 N C -0.392 175.097 175.510 -0.035 0.000 1.103 150 N CA -0.661 52.397 53.050 0.012 0.000 0.815 150 N CB 1.378 39.939 38.487 0.124 0.000 1.288 150 N HN 0.532 nan 8.380 nan 0.000 0.493 151 N N 0.788 119.403 118.700 -0.141 0.000 2.415 151 N HA 0.223 4.958 4.740 -0.008 0.000 0.248 151 N C -0.427 174.954 175.510 -0.214 0.000 1.271 151 N CA 0.269 53.145 53.050 -0.291 0.000 0.913 151 N CB 1.249 39.329 38.487 -0.678 0.000 1.129 151 N HN 0.521 nan 8.380 nan 0.000 0.444 152 I N 1.463 122.059 120.570 0.045 0.000 2.569 152 I HA 0.453 4.618 4.170 -0.008 0.000 0.290 152 I C -1.373 174.955 176.117 0.351 0.000 1.088 152 I CA -0.691 60.750 61.300 0.235 0.000 1.047 152 I CB 1.646 39.735 38.000 0.148 0.000 1.237 152 I HN 0.407 nan 8.210 nan 0.000 0.421 153 I N 6.423 127.250 120.570 0.429 0.000 2.582 153 I HA 0.368 4.533 4.170 -0.008 0.000 0.292 153 I C -1.101 175.157 176.117 0.234 0.000 1.066 153 I CA -0.430 61.052 61.300 0.303 0.000 1.053 153 I CB 1.785 39.933 38.000 0.246 0.000 1.241 153 I HN 0.487 nan 8.210 nan 0.000 0.421 154 Q N 6.527 126.415 119.800 0.147 0.000 2.290 154 Q HA 0.395 4.730 4.340 -0.008 0.000 0.259 154 Q C -0.994 175.068 176.000 0.104 0.000 0.941 154 Q CA -0.656 55.214 55.803 0.111 0.000 0.912 154 Q CB 2.203 30.983 28.738 0.069 0.000 1.244 154 Q HN 0.413 nan 8.270 nan 0.000 0.441 155 V N 4.047 124.043 119.914 0.136 0.000 2.364 155 V HA 0.172 4.287 4.120 -0.008 0.000 0.272 155 V C 0.542 176.673 176.094 0.061 0.000 1.036 155 V CA -0.495 61.864 62.300 0.098 0.000 0.880 155 V CB 0.528 32.440 31.823 0.147 0.000 0.991 155 V HN 0.653 nan 8.190 nan 0.000 0.460 156 K N 0.000 120.422 120.400 0.036 0.000 2.780 156 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 156 K CA 0.000 56.302 56.287 0.025 0.000 0.838 156 K CB 0.000 32.511 32.500 0.018 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543