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_B DATA FIRST_RESID 76 DATA SEQUENCE QARPTVFRWT GGGKEVYLSG SFNNWSKLPL TRSQNNFVAI LDLPEGEHQY DATA SEQUENCE KFFVDGQWTH DPSEPIVTSQ LGTVNNIIQV K 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 76 Q HA 0.000 nan 4.340 nan 0.000 0.214 76 Q C 0.000 176.009 176.000 0.016 0.000 1.003 76 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 76 Q CB 0.000 28.745 28.738 0.013 0.000 1.108 77 A N 3.244 126.067 122.820 0.005 0.000 2.342 77 A HA 0.861 5.178 4.320 -0.006 0.000 0.323 77 A C -0.758 176.817 177.584 -0.015 0.000 1.125 77 A CA -0.633 51.403 52.037 -0.003 0.000 0.785 77 A CB 1.347 20.339 19.000 -0.013 0.000 1.221 77 A HN 0.574 nan 8.150 nan 0.000 0.463 78 R N 3.356 123.842 120.500 -0.023 0.000 2.445 78 R HA 0.514 4.851 4.340 -0.006 0.000 0.308 78 R C -2.755 173.509 176.300 -0.060 0.000 0.961 78 R CA -2.021 54.059 56.100 -0.033 0.000 0.862 78 R CB 1.468 31.753 30.300 -0.025 0.000 1.144 78 R HN 0.460 nan 8.270 nan 0.000 0.447 79 P HA 0.035 nan 4.420 nan 0.000 0.266 79 P C -1.086 176.157 177.300 -0.096 0.000 1.215 79 P CA 0.159 63.219 63.100 -0.067 0.000 0.763 79 P CB 1.001 32.673 31.700 -0.047 0.000 0.806 80 T N 3.083 117.558 114.554 -0.130 0.000 2.841 80 T HA 0.284 4.630 4.350 -0.006 0.000 0.285 80 T C -0.018 174.523 174.700 -0.265 0.000 0.991 80 T CA -0.470 61.489 62.100 -0.235 0.000 0.966 80 T CB 1.160 69.831 68.868 -0.329 0.000 0.962 80 T HN 0.026 nan 8.240 nan 0.000 0.438 81 V N 4.311 124.053 119.914 -0.286 0.000 2.461 81 V HA 0.420 4.537 4.120 -0.006 0.000 0.275 81 V C -0.649 175.225 176.094 -0.367 0.000 1.047 81 V CA -0.436 61.753 62.300 -0.184 0.000 0.955 81 V CB 0.219 31.985 31.823 -0.094 0.000 0.988 81 V HN 0.759 nan 8.190 nan 0.000 0.471 82 F N 4.651 124.595 119.950 -0.011 0.000 2.402 82 F HA 0.585 5.106 4.527 -0.010 0.000 0.355 82 F C 0.476 176.421 175.800 0.241 0.000 1.123 82 F CA -0.448 57.605 58.000 0.088 0.000 1.021 82 F CB 1.211 40.217 39.000 0.010 0.000 1.160 82 F HN 0.291 nan 8.300 nan 0.000 0.451 83 R N 4.202 124.940 120.500 0.397 0.000 2.388 83 R HA 0.174 4.510 4.340 -0.006 0.000 0.314 83 R C -1.343 175.145 176.300 0.314 0.000 0.959 83 R CA -0.571 55.714 56.100 0.308 0.000 0.851 83 R CB 1.015 31.404 30.300 0.147 0.000 1.168 83 R HN 0.803 nan 8.270 nan 0.000 0.472 84 W N 5.910 127.266 121.300 0.095 0.000 2.332 84 W HA 0.104 4.758 4.660 -0.010 0.000 0.306 84 W C -0.036 176.473 176.519 -0.015 0.000 1.149 84 W CA -0.223 57.017 57.345 -0.175 0.000 1.271 84 W CB 1.432 30.681 29.460 -0.352 0.000 1.243 84 W HN 0.695 nan 8.180 nan 0.000 0.459 85 T N 1.033 115.171 114.554 -0.693 0.000 3.054 85 T HA 0.140 4.486 4.350 -0.006 0.000 0.255 85 T C 1.224 175.522 174.700 -0.670 0.000 1.035 85 T CA 0.410 62.216 62.100 -0.491 0.000 0.941 85 T CB 0.435 69.119 68.868 -0.307 0.000 1.026 85 T HN 0.460 nan 8.240 nan 0.000 0.533 86 G N 0.383 108.342 108.800 -1.402 0.000 3.284 86 G HA2 0.530 4.486 3.960 -0.006 0.000 0.236 86 G HA3 0.530 4.486 3.960 -0.006 0.000 0.236 86 G C 0.933 175.741 174.900 -0.153 0.000 1.158 86 G CA -0.003 44.573 45.100 -0.874 0.000 0.774 86 G HN 0.987 nan 8.290 nan 0.000 0.545 87 G N -0.860 107.965 108.800 0.040 0.000 2.642 87 G HA2 0.424 4.381 3.960 -0.006 0.000 0.231 87 G HA3 0.424 4.381 3.960 -0.006 0.000 0.231 87 G C 0.544 175.696 174.900 0.420 0.000 1.338 87 G CA 0.210 45.483 45.100 0.288 0.000 0.883 87 G HN 2.262 nan 8.290 nan 0.000 0.570 88 G N -2.168 106.786 108.800 0.257 0.000 2.592 88 G HA2 0.284 4.241 3.960 -0.006 0.000 0.684 88 G HA3 0.284 4.241 3.960 -0.006 0.000 0.684 88 G C 0.259 175.263 174.900 0.173 0.000 1.291 88 G CA 0.639 45.817 45.100 0.130 0.000 0.891 88 G HN 1.247 nan 8.290 nan 0.000 0.544 89 K N -0.074 120.361 120.400 0.059 0.000 2.240 89 K HA 0.213 4.529 4.320 -0.006 0.000 0.202 89 K C 0.616 177.253 176.600 0.061 0.000 1.053 89 K CA 0.790 57.145 56.287 0.115 0.000 0.973 89 K CB 0.425 32.958 32.500 0.053 0.000 0.924 89 K HN 0.513 nan 8.250 nan 0.000 0.477 90 E N 1.390 121.511 120.200 -0.132 0.000 2.191 90 E HA 0.340 4.686 4.350 -0.006 0.000 0.263 90 E C -1.463 174.848 176.600 -0.483 0.000 0.881 90 E CA -0.513 55.740 56.400 -0.245 0.000 0.757 90 E CB 2.640 32.274 29.700 -0.110 0.000 1.147 90 E HN -0.181 nan 8.360 nan 0.000 0.414 91 V N 3.799 123.281 119.914 -0.721 0.000 2.577 91 V HA 0.371 4.487 4.120 -0.006 0.000 0.303 91 V C -1.281 174.481 176.094 -0.554 0.000 1.042 91 V CA -0.843 61.012 62.300 -0.742 0.000 0.872 91 V CB 0.954 32.025 31.823 -1.253 0.000 0.998 91 V HN 0.584 nan 8.190 nan 0.000 0.423 92 Y N 3.854 124.078 120.300 -0.127 0.000 2.509 92 Y HA 0.754 5.302 4.550 -0.003 0.000 0.341 92 Y C -0.210 175.695 175.900 0.007 0.000 1.038 92 Y CA -0.921 57.163 58.100 -0.026 0.000 1.089 92 Y CB 2.030 40.473 38.460 -0.028 0.000 1.241 92 Y HN 0.558 nan 8.280 nan 0.000 0.468 93 L N 1.738 123.047 121.223 0.143 0.000 2.317 93 L HA 0.753 5.090 4.340 -0.006 0.000 0.281 93 L C -0.485 176.384 176.870 -0.002 0.000 1.024 93 L CA 0.007 54.819 54.840 -0.047 0.000 0.810 93 L CB 1.624 43.584 42.059 -0.164 0.000 1.240 93 L HN 0.560 nan 8.230 nan 0.000 0.427 94 S N 2.670 118.360 115.700 -0.016 0.000 2.541 94 S HA 0.972 5.439 4.470 -0.006 0.000 0.280 94 S C -0.627 173.615 174.600 -0.596 0.000 1.112 94 S CA 0.143 58.318 58.200 -0.042 0.000 0.925 94 S CB 1.380 64.854 63.200 0.457 0.000 1.067 94 S HN 1.190 nan 8.310 nan 0.000 0.479 95 G N 0.870 108.784 108.800 -1.476 0.000 2.550 95 G HA2 0.405 4.362 3.960 -0.006 0.000 0.293 95 G HA3 0.405 4.362 3.960 -0.006 0.000 0.293 95 G C 0.475 173.835 174.900 -2.567 0.000 1.402 95 G CA 0.038 43.624 45.100 -2.524 0.000 0.784 95 G HN 1.093 nan 8.290 nan 0.000 0.482 96 S N -0.755 113.893 115.700 -1.753 0.000 2.507 96 S HA -0.057 4.410 4.470 -0.006 0.000 0.235 96 S C 1.789 176.080 174.600 -0.515 0.000 0.988 96 S CA 1.797 59.520 58.200 -0.795 0.000 0.944 96 S CB -0.542 62.558 63.200 -0.165 0.000 0.762 96 S HN 0.870 nan 8.310 nan 0.000 0.526 97 F N 2.497 122.280 119.950 -0.278 0.000 2.743 97 F HA 0.381 4.907 4.527 -0.001 0.000 0.297 97 F C 0.944 176.630 175.800 -0.190 0.000 1.131 97 F CA -0.117 57.781 58.000 -0.169 0.000 1.426 97 F CB -0.778 38.096 39.000 -0.211 0.000 1.116 97 F HN 0.350 nan 8.300 nan 0.000 0.583 98 N N -0.499 118.037 118.700 -0.273 0.000 2.466 98 N HA 0.054 4.791 4.740 -0.006 0.000 0.272 98 N C -0.294 175.110 175.510 -0.175 0.000 1.455 98 N CA -0.373 52.607 53.050 -0.117 0.000 0.875 98 N CB -1.078 37.418 38.487 0.014 0.000 1.372 98 N HN 0.086 nan 8.380 nan 0.000 0.492 99 N N 0.299 118.882 118.700 -0.194 0.000 2.708 99 N HA -0.213 4.523 4.740 -0.006 0.000 0.249 99 N C -0.999 174.522 175.510 0.019 0.000 1.097 99 N CA 1.051 54.063 53.050 -0.063 0.000 0.710 99 N CB -1.433 37.052 38.487 -0.003 0.000 1.032 99 N HN 0.703 nan 8.380 nan 0.000 0.551 100 W N -0.753 120.454 121.300 -0.156 0.000 5.770 100 W HA -0.280 4.379 4.660 -0.003 0.000 0.389 100 W C 0.752 177.233 176.519 -0.063 0.000 1.469 100 W CA 0.795 58.056 57.345 -0.139 0.000 0.975 100 W CB -2.357 27.004 29.460 -0.165 0.000 2.622 100 W HN 0.293 nan 8.180 nan 0.000 1.500 101 S N -0.705 115.014 115.700 0.031 0.000 2.693 101 S HA 0.700 5.167 4.470 -0.006 0.000 0.276 101 S C 0.065 174.673 174.600 0.014 0.000 1.192 101 S CA -1.121 57.092 58.200 0.022 0.000 0.994 101 S CB 1.808 65.005 63.200 -0.006 0.000 1.012 101 S HN 0.156 nan 8.310 nan 0.000 0.550 102 K N 0.808 121.183 120.400 -0.042 0.000 2.281 102 K HA 0.406 4.722 4.320 -0.006 0.000 0.272 102 K C -1.235 175.432 176.600 0.113 0.000 1.048 102 K CA -0.454 55.801 56.287 -0.053 0.000 0.898 102 K CB 0.925 33.155 32.500 -0.450 0.000 1.128 102 K HN 0.472 nan 8.250 nan 0.000 0.460 103 L N 5.808 127.132 121.223 0.168 0.000 2.257 103 L HA 0.367 4.704 4.340 -0.006 0.000 0.290 103 L C -2.560 174.443 176.870 0.221 0.000 1.044 103 L CA -1.999 52.942 54.840 0.168 0.000 0.810 103 L CB 0.702 42.807 42.059 0.076 0.000 1.193 103 L HN 0.365 nan 8.230 nan 0.000 0.425 104 P HA 0.072 nan 4.420 nan 0.000 0.263 104 P C -0.759 176.533 177.300 -0.014 0.000 1.195 104 P CA 0.268 63.323 63.100 -0.075 0.000 0.762 104 P CB 0.364 32.050 31.700 -0.024 0.000 0.799 105 L N 2.810 124.018 121.223 -0.025 0.000 2.421 105 L HA 0.407 4.743 4.340 -0.006 0.000 0.263 105 L C 0.670 177.679 176.870 0.232 0.000 1.122 105 L CA -0.225 54.707 54.840 0.153 0.000 0.804 105 L CB 0.769 42.986 42.059 0.264 0.000 1.150 105 L HN 0.248 nan 8.230 nan 0.000 0.457 106 T N 1.060 115.741 114.554 0.213 0.000 2.770 106 T HA 0.301 4.647 4.350 -0.006 0.000 0.283 106 T C -0.071 174.618 174.700 -0.017 0.000 0.988 106 T CA -0.548 61.616 62.100 0.106 0.000 0.957 106 T CB 1.275 70.170 68.868 0.046 0.000 0.930 106 T HN 0.402 nan 8.240 nan 0.000 0.443 107 R N 2.477 122.830 120.500 -0.245 0.000 2.449 107 R HA 0.379 4.715 4.340 -0.006 0.000 0.296 107 R C -0.327 175.804 176.300 -0.282 0.000 1.047 107 R CA 0.147 55.883 56.100 -0.606 0.000 1.018 107 R CB 0.140 29.999 30.300 -0.735 0.000 0.962 107 R HN 0.612 nan 8.270 nan 0.000 0.428 108 S N 3.574 119.131 115.700 -0.238 0.000 2.605 108 S HA 0.134 4.601 4.470 -0.006 0.000 0.279 108 S C -1.349 173.188 174.600 -0.104 0.000 1.166 108 S CA -0.679 57.445 58.200 -0.126 0.000 0.975 108 S CB 0.901 64.060 63.200 -0.068 0.000 1.111 108 S HN 0.849 nan 8.310 nan 0.000 0.465 109 Q N 3.312 123.060 119.800 -0.087 0.000 2.452 109 Q HA -0.219 4.117 4.340 -0.006 0.000 0.318 109 Q C 0.192 176.148 176.000 -0.074 0.000 1.386 109 Q CA 0.697 56.460 55.803 -0.066 0.000 0.872 109 Q CB -1.749 26.962 28.738 -0.045 0.000 1.151 109 Q HN 0.863 nan 8.270 nan 0.000 0.417 110 N N -1.673 116.967 118.700 -0.101 0.000 2.965 110 N HA -0.141 4.595 4.740 -0.006 0.000 0.232 110 N C -0.907 174.547 175.510 -0.094 0.000 0.913 110 N CA 1.616 54.612 53.050 -0.091 0.000 0.981 110 N CB -0.435 38.017 38.487 -0.059 0.000 1.077 110 N HN 0.587 nan 8.380 nan 0.000 0.589 111 N N -1.056 117.573 118.700 -0.119 0.000 2.629 111 N HA 0.532 5.268 4.740 -0.006 0.000 0.279 111 N C -1.045 174.382 175.510 -0.138 0.000 1.344 111 N CA -0.294 52.730 53.050 -0.044 0.000 0.789 111 N CB 0.473 38.973 38.487 0.022 0.000 1.508 111 N HN -0.066 nan 8.380 nan 0.000 0.516 112 F N 0.256 120.287 119.950 0.135 0.000 2.436 112 F HA 0.597 5.122 4.527 -0.003 0.000 0.340 112 F C 0.218 176.128 175.800 0.183 0.000 1.113 112 F CA -0.599 57.494 58.000 0.156 0.000 1.022 112 F CB 1.336 40.458 39.000 0.203 0.000 1.128 112 F HN -0.111 nan 8.300 nan 0.000 0.466 113 V N 2.167 122.259 119.914 0.297 0.000 2.841 113 V HA 0.900 5.016 4.120 -0.006 0.000 0.310 113 V C -0.807 175.415 176.094 0.214 0.000 1.090 113 V CA -0.876 61.568 62.300 0.238 0.000 0.930 113 V CB 1.929 33.830 31.823 0.130 0.000 1.014 113 V HN 0.921 nan 8.190 nan 0.000 0.425 114 A N 4.484 127.440 122.820 0.228 0.000 2.515 114 A HA 0.947 5.263 4.320 -0.006 0.000 0.298 114 A C -1.341 176.337 177.584 0.158 0.000 1.059 114 A CA -0.527 51.607 52.037 0.161 0.000 0.698 114 A CB 1.514 20.594 19.000 0.134 0.000 1.289 114 A HN 0.712 nan 8.150 nan 0.000 0.404 115 I N 1.718 122.337 120.570 0.082 0.000 2.406 115 I HA 0.469 4.636 4.170 -0.006 0.000 0.290 115 I C -0.931 175.188 176.117 0.003 0.000 0.999 115 I CA -0.353 60.976 61.300 0.048 0.000 1.124 115 I CB 1.635 39.641 38.000 0.010 0.000 1.289 115 I HN 0.464 nan 8.210 nan 0.000 0.441 116 L N 4.888 126.100 121.223 -0.018 0.000 2.386 116 L HA 0.452 4.789 4.340 -0.006 0.000 0.271 116 L C -0.856 175.940 176.870 -0.123 0.000 0.993 116 L CA -0.908 53.861 54.840 -0.118 0.000 0.819 116 L CB 2.085 43.966 42.059 -0.296 0.000 1.294 116 L HN 0.471 nan 8.230 nan 0.000 0.414 117 D N 4.763 125.096 120.400 -0.112 0.000 2.374 117 D HA 0.354 4.991 4.640 -0.006 0.000 0.240 117 D C -0.408 175.817 176.300 -0.125 0.000 1.229 117 D CA 0.243 54.186 54.000 -0.095 0.000 0.895 117 D CB 1.039 41.804 40.800 -0.058 0.000 1.046 117 D HN 0.219 nan 8.370 nan 0.000 0.498 118 L N 4.190 125.324 121.223 -0.147 0.000 2.334 118 L HA 0.392 4.729 4.340 -0.006 0.000 0.276 118 L C -2.096 174.752 176.870 -0.038 0.000 1.014 118 L CA -2.066 52.662 54.840 -0.187 0.000 0.815 118 L CB 2.027 43.835 42.059 -0.419 0.000 1.268 118 L HN 0.038 nan 8.230 nan 0.000 0.428 119 P HA 0.010 nan 4.420 nan 0.000 0.269 119 P C -0.487 176.944 177.300 0.219 0.000 1.215 119 P CA -0.248 62.929 63.100 0.128 0.000 0.780 119 P CB 0.557 32.347 31.700 0.151 0.000 0.898 120 E N 0.427 120.703 120.200 0.127 0.000 2.568 120 E HA 0.233 4.579 4.350 -0.006 0.000 0.262 120 E C 0.775 177.433 176.600 0.096 0.000 0.961 120 E CA 1.321 57.786 56.400 0.108 0.000 0.945 120 E CB -0.101 29.633 29.700 0.057 0.000 0.924 120 E HN 0.760 nan 8.360 nan 0.000 0.467 121 G N 2.732 111.564 108.800 0.054 0.000 2.346 121 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.294 121 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.294 121 G C -1.343 173.452 174.900 -0.175 0.000 1.294 121 G CA -0.830 44.224 45.100 -0.078 0.000 0.962 121 G HN 0.523 nan 8.290 nan 0.000 0.508 122 E N 0.153 120.212 120.200 -0.235 0.000 2.197 122 E HA 0.540 4.886 4.350 -0.006 0.000 0.281 122 E C -0.825 175.595 176.600 -0.301 0.000 0.995 122 E CA -0.676 55.638 56.400 -0.144 0.000 0.808 122 E CB 0.520 30.204 29.700 -0.027 0.000 1.093 122 E HN 0.498 nan 8.360 nan 0.000 0.394 123 H N 3.173 122.378 119.070 0.225 0.000 2.600 123 H HA 0.245 4.799 4.556 -0.004 0.000 0.357 123 H C -0.610 174.927 175.328 0.348 0.000 1.106 123 H CA -0.691 55.533 56.048 0.293 0.000 1.193 123 H CB 1.643 31.668 29.762 0.437 0.000 1.594 123 H HN 0.507 nan 8.280 nan 0.000 0.526 124 Q N 1.894 121.891 119.800 0.329 0.000 2.222 124 Q HA 0.423 4.760 4.340 -0.006 0.000 0.252 124 Q C -1.003 175.108 176.000 0.186 0.000 0.926 124 Q CA -0.769 55.207 55.803 0.288 0.000 0.899 124 Q CB 2.199 31.121 28.738 0.307 0.000 1.250 124 Q HN 0.625 nan 8.270 nan 0.000 0.441 125 Y N -1.546 118.831 120.300 0.129 0.000 2.689 125 Y HA 0.740 5.288 4.550 -0.002 0.000 0.333 125 Y C -1.581 174.443 175.900 0.206 0.000 1.208 125 Y CA -1.224 56.844 58.100 -0.053 0.000 1.055 125 Y CB 1.727 40.162 38.460 -0.043 0.000 1.304 125 Y HN 0.531 nan 8.280 nan 0.000 0.455 126 K N 0.916 121.458 120.400 0.237 0.000 2.597 126 K HA 0.580 4.897 4.320 -0.006 0.000 0.282 126 K C -2.275 174.458 176.600 0.221 0.000 0.975 126 K CA -0.678 55.796 56.287 0.311 0.000 0.867 126 K CB 1.884 34.688 32.500 0.507 0.000 1.465 126 K HN 0.605 nan 8.250 nan 0.000 0.417 127 F N 1.486 121.651 119.950 0.358 0.000 2.432 127 F HA 0.497 5.018 4.527 -0.009 0.000 0.329 127 F C -0.217 175.562 175.800 -0.035 0.000 1.076 127 F CA -0.666 57.368 58.000 0.056 0.000 1.018 127 F CB 0.945 39.712 39.000 -0.389 0.000 1.201 127 F HN 0.287 nan 8.300 nan 0.000 0.489 128 F N 2.759 122.566 119.950 -0.239 0.000 2.347 128 F HA 0.632 5.154 4.527 -0.008 0.000 0.366 128 F C -1.098 174.496 175.800 -0.344 0.000 1.107 128 F CA -1.054 56.627 58.000 -0.533 0.000 1.058 128 F CB 0.711 39.213 39.000 -0.830 0.000 1.236 128 F HN 0.084 nan 8.300 nan 0.000 0.456 129 V N 5.590 125.099 119.914 -0.675 0.000 2.350 129 V HA 0.243 4.360 4.120 -0.006 0.000 0.285 129 V C -0.558 175.218 176.094 -0.530 0.000 1.014 129 V CA -1.009 60.932 62.300 -0.598 0.000 0.831 129 V CB 1.208 32.663 31.823 -0.613 0.000 1.000 129 V HN 0.691 nan 8.190 nan 0.000 0.433 130 D N 4.556 124.703 120.400 -0.421 0.000 2.692 130 D HA -0.206 4.431 4.640 -0.006 0.000 0.233 130 D C 1.345 177.391 176.300 -0.422 0.000 1.172 130 D CA 1.756 55.571 54.000 -0.309 0.000 0.636 130 D CB -0.944 39.746 40.800 -0.183 0.000 1.028 130 D HN 1.414 nan 8.370 nan 0.000 0.419 131 G N -0.440 107.872 108.800 -0.812 0.000 2.157 131 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.248 131 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.248 131 G C 0.090 174.453 174.900 -0.895 0.000 0.979 131 G CA 0.379 44.963 45.100 -0.860 0.000 0.650 131 G HN 0.505 nan 8.290 nan 0.000 0.529 132 Q N -1.182 118.040 119.800 -0.963 0.000 2.337 132 Q HA 0.478 4.814 4.340 -0.006 0.000 0.270 132 Q C -0.708 175.057 176.000 -0.391 0.000 1.043 132 Q CA -1.012 54.526 55.803 -0.442 0.000 0.794 132 Q CB 1.476 30.103 28.738 -0.184 0.000 1.281 132 Q HN 0.331 nan 8.270 nan 0.000 0.446 133 W N 2.154 123.498 121.300 0.073 0.000 2.381 133 W HA 0.168 4.825 4.660 -0.006 0.000 0.321 133 W C -0.034 176.562 176.519 0.128 0.000 1.407 133 W CA 0.448 57.909 57.345 0.193 0.000 1.274 133 W CB 0.781 30.363 29.460 0.203 0.000 1.310 133 W HN 0.334 nan 8.180 nan 0.000 0.551 134 T N 3.356 118.139 114.554 0.382 0.000 3.071 134 T HA 0.092 4.439 4.350 -0.006 0.000 0.311 134 T C -0.320 174.664 174.700 0.472 0.000 1.042 134 T CA -0.881 61.410 62.100 0.320 0.000 1.028 134 T CB 0.717 69.659 68.868 0.124 0.000 1.068 134 T HN 0.372 nan 8.240 nan 0.000 0.451 135 H N 1.232 120.531 119.070 0.381 0.000 2.546 135 H HA 0.420 4.972 4.556 -0.006 0.000 0.365 135 H C -0.681 174.978 175.328 0.552 0.000 1.220 135 H CA -0.643 55.670 56.048 0.440 0.000 1.386 135 H CB 0.698 30.607 29.762 0.245 0.000 1.510 135 H HN 0.429 nan 8.280 nan 0.000 0.591 136 D N 1.966 122.714 120.400 0.580 0.000 2.352 136 D HA 0.114 4.750 4.640 -0.006 0.000 0.245 136 D C -1.730 174.655 176.300 0.142 0.000 1.224 136 D CA -2.295 51.901 54.000 0.327 0.000 0.879 136 D CB 1.020 42.097 40.800 0.463 0.000 1.057 136 D HN 0.309 nan 8.370 nan 0.000 0.491 137 P HA -0.097 nan 4.420 nan 0.000 0.225 137 P C 1.025 178.381 177.300 0.093 0.000 1.148 137 P CA 0.752 63.852 63.100 0.000 0.000 0.779 137 P CB 0.140 31.794 31.700 -0.076 0.000 0.780 138 S N -2.817 112.923 115.700 0.067 0.000 2.558 138 S HA 0.072 4.539 4.470 -0.006 0.000 0.217 138 S C 0.796 175.463 174.600 0.111 0.000 0.975 138 S CA 0.019 58.258 58.200 0.066 0.000 0.912 138 S CB -0.375 62.838 63.200 0.022 0.000 0.776 138 S HN -0.042 nan 8.310 nan 0.000 0.526 139 E N 2.194 122.496 120.200 0.170 0.000 2.222 139 E HA 0.526 4.872 4.350 -0.006 0.000 0.267 139 E C -2.854 173.853 176.600 0.178 0.000 0.963 139 E CA -2.624 53.895 56.400 0.197 0.000 0.837 139 E CB 0.790 30.668 29.700 0.296 0.000 1.183 139 E HN 0.134 nan 8.360 nan 0.000 0.403 140 P HA 0.136 nan 4.420 nan 0.000 0.270 140 P C -0.371 176.992 177.300 0.104 0.000 1.223 140 P CA 0.187 63.358 63.100 0.117 0.000 0.785 140 P CB 0.334 32.099 31.700 0.109 0.000 0.923 141 I N -1.557 119.052 120.570 0.065 0.000 2.934 141 I HA 0.784 4.951 4.170 -0.006 0.000 0.306 141 I C -0.544 175.577 176.117 0.008 0.000 1.110 141 I CA -1.502 59.810 61.300 0.019 0.000 1.019 141 I CB 2.314 40.294 38.000 -0.032 0.000 1.227 141 I HN 0.104 nan 8.210 nan 0.000 0.434 142 V N -0.582 119.325 119.914 -0.011 0.000 2.914 142 V HA 0.773 4.890 4.120 -0.006 0.000 0.314 142 V C 0.072 176.134 176.094 -0.052 0.000 1.084 142 V CA -0.391 61.899 62.300 -0.017 0.000 0.963 142 V CB 1.476 33.303 31.823 0.006 0.000 1.025 142 V HN 0.996 nan 8.190 nan 0.000 0.432 143 T N 0.843 115.364 114.554 -0.056 0.000 2.845 143 T HA 0.644 4.990 4.350 -0.006 0.000 0.288 143 T C 0.325 174.974 174.700 -0.085 0.000 0.980 143 T CA 0.308 62.360 62.100 -0.080 0.000 1.071 143 T CB 1.114 69.939 68.868 -0.071 0.000 0.941 143 T HN 1.763 nan 8.240 nan 0.000 0.487 144 S N 3.166 118.792 115.700 -0.123 0.000 2.713 144 S HA 0.270 4.737 4.470 -0.006 0.000 0.277 144 S C 1.278 175.794 174.600 -0.139 0.000 1.168 144 S CA -0.835 57.276 58.200 -0.149 0.000 0.994 144 S CB 0.909 63.962 63.200 -0.246 0.000 1.054 144 S HN 0.741 nan 8.310 nan 0.000 0.555 145 Q N 0.002 119.712 119.800 -0.150 0.000 2.291 145 Q HA 0.049 4.385 4.340 -0.006 0.000 0.206 145 Q C 1.863 177.781 176.000 -0.138 0.000 0.976 145 Q CA 1.071 56.797 55.803 -0.128 0.000 0.875 145 Q CB -0.649 28.015 28.738 -0.124 0.000 0.927 145 Q HN 0.691 nan 8.270 nan 0.000 0.450 146 L N -1.012 120.102 121.223 -0.181 0.000 2.478 146 L HA 0.077 4.413 4.340 -0.006 0.000 0.223 146 L C 1.283 178.071 176.870 -0.137 0.000 1.140 146 L CA 0.636 55.372 54.840 -0.173 0.000 0.842 146 L CB -0.286 41.630 42.059 -0.237 0.000 0.953 146 L HN 0.332 nan 8.230 nan 0.000 0.452 147 G N 0.672 109.394 108.800 -0.129 0.000 2.157 147 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.248 147 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.248 147 G C 0.357 175.200 174.900 -0.096 0.000 0.979 147 G CA 0.357 45.399 45.100 -0.097 0.000 0.650 147 G HN 0.414 nan 8.290 nan 0.000 0.529 148 T N -2.354 112.124 114.554 -0.126 0.000 2.949 148 T HA 0.816 5.163 4.350 -0.006 0.000 0.287 148 T C 0.378 174.987 174.700 -0.151 0.000 1.034 148 T CA -0.233 61.795 62.100 -0.119 0.000 1.018 148 T CB 2.331 71.141 68.868 -0.097 0.000 1.135 148 T HN 1.625 nan 8.240 nan 0.000 0.532 149 V N -0.019 119.795 119.914 -0.167 0.000 2.617 149 V HA 0.693 4.809 4.120 -0.006 0.000 0.298 149 V C -0.656 175.345 176.094 -0.156 0.000 1.048 149 V CA -1.012 61.170 62.300 -0.197 0.000 0.964 149 V CB 1.068 32.703 31.823 -0.313 0.000 1.004 149 V HN 0.867 nan 8.190 nan 0.000 0.466 150 N N 2.675 121.316 118.700 -0.099 0.000 2.384 150 N HA 0.457 5.193 4.740 -0.006 0.000 0.301 150 N C -0.685 174.791 175.510 -0.056 0.000 1.133 150 N CA -0.628 52.409 53.050 -0.021 0.000 0.853 150 N CB 1.241 39.773 38.487 0.074 0.000 1.241 150 N HN 0.785 nan 8.380 nan 0.000 0.502 151 N N 0.712 119.313 118.700 -0.165 0.000 2.444 151 N HA 0.321 5.057 4.740 -0.006 0.000 0.255 151 N C -0.121 175.288 175.510 -0.168 0.000 1.255 151 N CA 0.079 52.964 53.050 -0.275 0.000 0.933 151 N CB 1.018 39.096 38.487 -0.682 0.000 1.143 151 N HN 0.484 nan 8.380 nan 0.000 0.453 152 I N -1.375 119.239 120.570 0.073 0.000 2.545 152 I HA 0.580 4.746 4.170 -0.006 0.000 0.292 152 I C -0.617 175.743 176.117 0.405 0.000 1.040 152 I CA -0.958 60.498 61.300 0.259 0.000 1.068 152 I CB 2.040 40.142 38.000 0.169 0.000 1.251 152 I HN 0.326 nan 8.210 nan 0.000 0.424 153 I N 4.487 125.367 120.570 0.516 0.000 2.509 153 I HA 0.364 4.531 4.170 -0.006 0.000 0.293 153 I C -0.865 175.416 176.117 0.274 0.000 1.020 153 I CA -0.436 61.095 61.300 0.385 0.000 1.088 153 I CB 1.886 40.092 38.000 0.343 0.000 1.267 153 I HN 0.622 nan 8.210 nan 0.000 0.430 154 Q N 6.995 126.898 119.800 0.172 0.000 2.368 154 Q HA 0.364 4.700 4.340 -0.006 0.000 0.256 154 Q C -0.957 175.107 176.000 0.107 0.000 0.980 154 Q CA -0.557 55.321 55.803 0.125 0.000 0.887 154 Q CB 1.890 30.678 28.738 0.083 0.000 1.221 154 Q HN 0.431 nan 8.270 nan 0.000 0.458 155 V N 3.155 123.155 119.914 0.144 0.000 2.465 155 V HA 0.401 4.517 4.120 -0.006 0.000 0.279 155 V C 0.358 176.494 176.094 0.071 0.000 1.045 155 V CA -0.288 62.075 62.300 0.105 0.000 0.938 155 V CB 1.226 33.145 31.823 0.161 0.000 0.986 155 V HN 0.579 nan 8.190 nan 0.000 0.467 156 K N 0.000 120.423 120.400 0.038 0.000 0.000 156 K HA 0.000 4.316 4.320 -0.006 0.000 0.000 156 K CA 0.000 56.304 56.287 0.028 0.000 0.000 156 K CB 0.000 32.513 32.500 0.022 0.000 0.000 156 K HN 0.000 nan 8.250 nan 0.000 0.000