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 1zle_1_C DATA FIRST_RESID 62 DATA SEQUENCE GSCXXXXXXX XXXXXXXXGQ VDIDSVILGR PGAIGSWELN NFITIGLNRV DATA SEQUENCE NADTVRVNIR NTGRTNRLII TQWDNTVTRG DVYELFGDYA LIQGRGSFCL DATA SEQUENCE NIRSDTGREN WRMQLEN 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.971 174.900 0.118 0.000 0.946 62 G CA 0.000 45.169 45.100 0.115 0.000 0.502 63 S N -1.274 114.473 115.700 0.080 0.000 2.565 63 S HA 0.504 4.975 4.470 0.000 0.000 0.274 63 S C 0.905 175.536 174.600 0.052 0.000 1.309 63 S CA -0.440 57.800 58.200 0.066 0.000 1.043 63 S CB -0.335 62.893 63.200 0.047 0.000 0.939 63 S HN 0.793 nan 8.310 nan 0.000 0.504 81 Q N -0.453 119.319 119.800 -0.046 0.000 2.373 81 Q HA 0.466 4.806 4.340 0.000 0.000 0.255 81 Q C 0.135 176.079 176.000 -0.094 0.000 0.980 81 Q CA -0.312 55.449 55.803 -0.071 0.000 0.882 81 Q CB 1.928 30.601 28.738 -0.109 0.000 1.249 81 Q HN 0.860 nan 8.270 nan 0.000 0.438 82 V N -1.530 118.300 119.914 -0.141 0.000 2.769 82 V HA 0.419 4.539 4.120 0.000 0.000 0.312 82 V C -0.697 175.249 176.094 -0.247 0.000 1.061 82 V CA -1.179 60.998 62.300 -0.206 0.000 0.931 82 V CB 2.063 33.678 31.823 -0.346 0.000 1.010 82 V HN 0.659 nan 8.190 nan 0.000 0.433 83 D N 3.123 123.424 120.400 -0.164 0.000 2.317 83 D HA 0.319 4.960 4.640 0.000 0.000 0.252 83 D C 0.682 176.892 176.300 -0.150 0.000 1.174 83 D CA -0.207 53.739 54.000 -0.090 0.000 0.866 83 D CB 1.271 42.072 40.800 0.003 0.000 1.127 83 D HN 0.787 nan 8.370 nan 0.000 0.467 84 I N -0.009 120.469 120.570 -0.153 0.000 3.927 84 I HA 0.270 4.441 4.170 0.000 0.000 0.332 84 I C 0.556 176.683 176.117 0.016 0.000 1.485 84 I CA -0.473 60.693 61.300 -0.223 0.000 1.131 84 I CB 0.507 38.255 38.000 -0.420 0.000 1.092 84 I HN -0.020 nan 8.210 nan 0.000 0.410 85 D N 2.191 122.650 120.400 0.099 0.000 2.221 85 D HA -0.175 4.465 4.640 0.000 0.000 0.204 85 D C 2.498 178.854 176.300 0.092 0.000 0.982 85 D CA 1.938 56.012 54.000 0.123 0.000 0.857 85 D CB 0.120 41.011 40.800 0.153 0.000 0.934 85 D HN 0.601 nan 8.370 nan 0.000 0.475 86 S N -0.593 115.189 115.700 0.138 0.000 2.400 86 S HA -0.148 4.322 4.470 0.000 0.000 0.232 86 S C 2.064 176.718 174.600 0.090 0.000 1.025 86 S CA 1.134 59.409 58.200 0.125 0.000 0.993 86 S CB -0.466 62.838 63.200 0.173 0.000 0.808 86 S HN 0.138 nan 8.310 nan 0.000 0.478 87 V N 1.412 121.390 119.914 0.105 0.000 2.581 87 V HA 0.085 4.205 4.120 0.000 0.000 0.240 87 V C 2.444 178.497 176.094 -0.068 0.000 1.054 87 V CA 0.609 62.933 62.300 0.040 0.000 1.076 87 V CB -0.473 31.413 31.823 0.104 0.000 0.748 87 V HN 0.373 nan 8.190 nan 0.000 0.474 88 I N 0.548 121.030 120.570 -0.146 0.000 2.226 88 I HA -0.171 3.999 4.170 0.000 0.000 0.245 88 I C 1.998 177.982 176.117 -0.223 0.000 1.100 88 I CA 1.962 63.061 61.300 -0.336 0.000 1.374 88 I CB -0.917 36.663 38.000 -0.700 0.000 1.057 88 I HN 0.270 nan 8.210 nan 0.000 0.413 89 L N -0.035 121.134 121.223 -0.089 0.000 2.628 89 L HA 0.260 4.600 4.340 0.000 0.000 0.229 89 L C 1.271 178.136 176.870 -0.008 0.000 1.137 89 L CA -0.346 54.482 54.840 -0.019 0.000 0.909 89 L CB -0.484 41.607 42.059 0.053 0.000 1.137 89 L HN 0.118 nan 8.230 nan 0.000 0.470 90 G N 0.213 109.000 108.800 -0.020 0.000 2.580 90 G HA2 0.373 4.333 3.960 0.000 0.000 0.278 90 G HA3 0.373 4.333 3.960 0.000 0.000 0.278 90 G C -0.049 174.840 174.900 -0.019 0.000 1.212 90 G CA -0.551 44.543 45.100 -0.010 0.000 0.939 90 G HN 0.128 nan 8.290 nan 0.000 0.513 91 R N 0.011 120.503 120.500 -0.013 0.000 2.637 91 R HA 0.236 4.576 4.340 0.000 0.000 0.269 91 R C -2.278 174.009 176.300 -0.022 0.000 1.089 91 R CA -1.212 54.879 56.100 -0.015 0.000 1.177 91 R CB 0.335 30.629 30.300 -0.010 0.000 1.091 91 R HN 0.263 nan 8.270 nan 0.000 0.540 92 P HA -0.073 nan 4.420 nan 0.000 0.262 92 P C 0.435 177.721 177.300 -0.023 0.000 1.182 92 P CA 1.197 64.282 63.100 -0.025 0.000 0.761 92 P CB 0.507 32.195 31.700 -0.020 0.000 0.795 93 G N 2.211 110.995 108.800 -0.027 0.000 2.254 93 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 93 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 93 G C 0.423 175.306 174.900 -0.028 0.000 1.003 93 G CA -0.084 45.000 45.100 -0.026 0.000 0.622 93 G HN 0.832 nan 8.290 nan 0.000 0.507 94 A N 0.556 123.361 122.820 -0.025 0.000 2.553 94 A HA 0.545 4.865 4.320 0.000 0.000 0.258 94 A C 0.290 177.860 177.584 -0.023 0.000 1.069 94 A CA 1.082 53.106 52.037 -0.021 0.000 0.767 94 A CB 0.042 19.035 19.000 -0.012 0.000 0.997 94 A HN 1.334 nan 8.150 nan 0.000 0.512 95 I N 1.886 122.435 120.570 -0.036 0.000 2.693 95 I HA 0.797 4.967 4.170 0.000 0.000 0.303 95 I C 0.372 176.431 176.117 -0.097 0.000 1.025 95 I CA -0.248 61.020 61.300 -0.053 0.000 1.086 95 I CB 2.272 40.232 38.000 -0.067 0.000 1.268 95 I HN 0.725 nan 8.210 nan 0.000 0.440 96 G N 2.731 111.445 108.800 -0.144 0.000 2.720 96 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 96 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 96 G C -2.046 172.532 174.900 -0.538 0.000 1.437 96 G CA -0.389 44.425 45.100 -0.476 0.000 0.886 96 G HN 0.520 nan 8.290 nan 0.000 0.509 97 S N 0.132 115.318 115.700 -0.857 0.000 2.575 97 S HA 0.755 5.225 4.470 0.000 0.000 0.278 97 S C -1.615 172.648 174.600 -0.561 0.000 1.139 97 S CA -0.641 57.294 58.200 -0.441 0.000 0.954 97 S CB 0.890 63.943 63.200 -0.246 0.000 1.054 97 S HN 0.469 nan 8.310 nan 0.000 0.483 98 W N 2.817 124.107 121.300 -0.016 0.000 2.683 98 W HA 0.337 4.997 4.660 0.000 0.000 0.329 98 W C -0.148 176.369 176.519 -0.003 0.000 1.037 98 W CA -0.684 56.656 57.345 -0.008 0.000 1.232 98 W CB 1.506 30.965 29.460 -0.001 0.000 1.390 98 W HN 0.671 nan 8.180 nan 0.000 0.465 99 E N 2.730 123.031 120.200 0.168 0.000 2.129 99 E HA 0.146 4.496 4.350 0.000 0.000 0.283 99 E C 0.799 177.476 176.600 0.128 0.000 1.080 99 E CA -0.022 56.444 56.400 0.110 0.000 0.867 99 E CB 0.701 30.429 29.700 0.045 0.000 1.056 99 E HN 0.469 nan 8.360 nan 0.000 0.404 100 L N 3.705 125.001 121.223 0.122 0.000 2.249 100 L HA 0.063 4.403 4.340 0.000 0.000 0.207 100 L C 0.640 177.554 176.870 0.074 0.000 1.090 100 L CA 0.343 55.243 54.840 0.101 0.000 0.802 100 L CB -0.403 41.716 42.059 0.099 0.000 0.947 100 L HN 0.576 nan 8.230 nan 0.000 0.453 101 N N -3.411 115.328 118.700 0.066 0.000 3.449 101 N HA 0.042 4.782 4.740 0.000 0.000 0.312 101 N C -0.003 175.480 175.510 -0.044 0.000 1.582 101 N CA -0.652 52.414 53.050 0.027 0.000 0.850 101 N CB -0.136 38.395 38.487 0.074 0.000 1.822 101 N HN -0.361 nan 8.380 nan 0.000 0.577 102 N N -0.802 117.782 118.700 -0.193 0.000 2.364 102 N HA 0.089 4.829 4.740 0.000 0.000 0.183 102 N C 0.370 175.608 175.510 -0.452 0.000 1.022 102 N CA 1.150 53.958 53.050 -0.403 0.000 0.883 102 N CB -0.382 37.714 38.487 -0.653 0.000 0.965 102 N HN 0.489 nan 8.380 nan 0.000 0.438 103 F N -0.565 119.402 119.950 0.029 0.000 2.694 103 F HA 0.390 4.917 4.527 0.000 0.000 0.292 103 F C 0.480 176.301 175.800 0.035 0.000 1.121 103 F CA -0.122 57.896 58.000 0.030 0.000 1.352 103 F CB 0.675 39.692 39.000 0.029 0.000 1.107 103 F HN -0.182 nan 8.300 nan 0.000 0.597 104 I N 0.519 121.204 120.570 0.193 0.000 2.418 104 I HA 0.306 4.476 4.170 0.000 0.000 0.287 104 I C -0.742 175.440 176.117 0.109 0.000 1.008 104 I CA -0.348 61.042 61.300 0.150 0.000 1.104 104 I CB 1.832 39.926 38.000 0.156 0.000 1.264 104 I HN -0.189 nan 8.210 nan 0.000 0.438 105 T N 6.406 121.017 114.554 0.095 0.000 2.829 105 T HA 0.592 4.942 4.350 0.000 0.000 0.280 105 T C -0.313 174.443 174.700 0.094 0.000 0.999 105 T CA -0.482 61.672 62.100 0.090 0.000 0.983 105 T CB 1.803 70.705 68.868 0.057 0.000 0.968 105 T HN 0.177 nan 8.240 nan 0.000 0.446 106 I N 2.565 123.215 120.570 0.134 0.000 2.406 106 I HA 0.487 4.657 4.170 0.000 0.000 0.290 106 I C 0.696 176.914 176.117 0.167 0.000 0.999 106 I CA -0.573 60.802 61.300 0.126 0.000 1.124 106 I CB 1.343 39.424 38.000 0.135 0.000 1.289 106 I HN 0.771 nan 8.210 nan 0.000 0.441 107 G N 6.836 115.681 108.800 0.074 0.000 2.356 107 G HA2 0.716 4.676 3.960 0.000 0.000 0.322 107 G HA3 0.716 4.676 3.960 0.000 0.000 0.322 107 G C -0.851 174.082 174.900 0.057 0.000 1.125 107 G CA -0.453 44.683 45.100 0.060 0.000 0.885 107 G HN 0.456 nan 8.290 nan 0.000 0.467 108 L N 1.854 123.155 121.223 0.130 0.000 2.362 108 L HA 0.535 4.875 4.340 0.000 0.000 0.271 108 L C -0.678 176.205 176.870 0.022 0.000 1.002 108 L CA -1.165 53.718 54.840 0.072 0.000 0.818 108 L CB 2.445 44.606 42.059 0.170 0.000 1.298 108 L HN 0.443 nan 8.230 nan 0.000 0.420 109 N N 2.154 120.833 118.700 -0.035 0.000 2.500 109 N HA 0.205 4.945 4.740 0.000 0.000 0.291 109 N C -1.199 174.277 175.510 -0.057 0.000 1.092 109 N CA -0.655 52.369 53.050 -0.043 0.000 0.890 109 N CB 2.114 40.569 38.487 -0.052 0.000 1.466 109 N HN 0.548 nan 8.380 nan 0.000 0.507 110 R N 3.236 123.705 120.500 -0.051 0.000 2.248 110 R HA 0.184 4.524 4.340 0.000 0.000 0.337 110 R C 1.280 177.551 176.300 -0.048 0.000 1.085 110 R CA -0.239 55.824 56.100 -0.061 0.000 0.934 110 R CB 0.290 30.552 30.300 -0.064 0.000 1.034 110 R HN 0.477 nan 8.270 nan 0.000 0.465 111 V N 1.441 121.326 119.914 -0.048 0.000 2.591 111 V HA 0.070 4.190 4.120 0.000 0.000 0.249 111 V C 0.145 176.221 176.094 -0.029 0.000 1.053 111 V CA 1.271 63.549 62.300 -0.036 0.000 1.068 111 V CB -0.830 30.973 31.823 -0.033 0.000 0.689 111 V HN 0.899 nan 8.190 nan 0.000 0.462 112 N N -1.984 116.698 118.700 -0.031 0.000 3.277 112 N HA 0.580 5.320 4.740 0.000 0.000 0.278 112 N C 0.350 175.843 175.510 -0.029 0.000 1.544 112 N CA -0.103 52.933 53.050 -0.024 0.000 0.869 112 N CB 0.784 39.262 38.487 -0.015 0.000 1.584 112 N HN 0.131 nan 8.380 nan 0.000 0.564 113 A N -1.180 121.628 122.820 -0.020 0.000 2.178 113 A HA -0.064 4.256 4.320 0.000 0.000 0.218 113 A C 0.595 178.166 177.584 -0.022 0.000 1.157 113 A CA 1.514 53.539 52.037 -0.020 0.000 0.689 113 A CB -0.671 18.324 19.000 -0.009 0.000 0.787 113 A HN 0.635 nan 8.150 nan 0.000 0.465 114 D N -1.609 118.780 120.400 -0.018 0.000 2.423 114 D HA 0.101 4.741 4.640 0.000 0.000 0.212 114 D C -0.175 176.115 176.300 -0.018 0.000 1.060 114 D CA 0.809 54.804 54.000 -0.008 0.000 0.872 114 D CB 0.606 41.410 40.800 0.007 0.000 1.012 114 D HN 0.269 nan 8.370 nan 0.000 0.503 115 T N 0.577 115.111 114.554 -0.033 0.000 2.886 115 T HA 0.486 4.837 4.350 0.000 0.000 0.292 115 T C -0.446 174.213 174.700 -0.068 0.000 1.012 115 T CA -0.538 61.541 62.100 -0.035 0.000 0.982 115 T CB 3.050 71.910 68.868 -0.014 0.000 1.018 115 T HN -0.344 nan 8.240 nan 0.000 0.451 116 V N 2.851 122.712 119.914 -0.089 0.000 2.487 116 V HA 0.544 4.664 4.120 0.000 0.000 0.298 116 V C 0.130 176.153 176.094 -0.118 0.000 1.028 116 V CA -0.998 61.231 62.300 -0.119 0.000 0.860 116 V CB 1.758 33.472 31.823 -0.182 0.000 0.991 116 V HN 0.746 nan 8.190 nan 0.000 0.427 117 R N 3.426 123.854 120.500 -0.120 0.000 2.349 117 R HA 0.679 5.019 4.340 0.000 0.000 0.299 117 R C -1.374 174.786 176.300 -0.233 0.000 1.027 117 R CA -0.341 55.665 56.100 -0.157 0.000 0.958 117 R CB 1.511 31.746 30.300 -0.109 0.000 1.047 117 R HN 0.531 nan 8.270 nan 0.000 0.468 118 V N 5.231 124.893 119.914 -0.420 0.000 2.357 118 V HA 0.294 4.414 4.120 0.000 0.000 0.284 118 V C -0.555 175.260 176.094 -0.464 0.000 1.018 118 V CA -0.949 61.025 62.300 -0.544 0.000 0.841 118 V CB 1.426 32.599 31.823 -1.084 0.000 0.991 118 V HN 0.785 nan 8.190 nan 0.000 0.437 119 N N 4.647 123.201 118.700 -0.243 0.000 2.400 119 N HA 0.667 5.407 4.740 0.000 0.000 0.288 119 N C -0.919 174.536 175.510 -0.091 0.000 1.024 119 N CA -0.339 52.622 53.050 -0.148 0.000 0.894 119 N CB 2.483 40.920 38.487 -0.083 0.000 1.173 119 N HN 0.462 nan 8.380 nan 0.000 0.487 120 I N 0.907 121.447 120.570 -0.051 0.000 2.465 120 I HA 0.382 4.552 4.170 0.000 0.000 0.291 120 I C 0.338 176.475 176.117 0.032 0.000 1.014 120 I CA -0.561 60.747 61.300 0.013 0.000 1.093 120 I CB 1.906 39.940 38.000 0.056 0.000 1.267 120 I HN 0.205 nan 8.210 nan 0.000 0.431 121 R N 4.221 124.749 120.500 0.047 0.000 2.360 121 R HA 0.510 4.850 4.340 0.000 0.000 0.318 121 R C -1.236 175.112 176.300 0.080 0.000 0.950 121 R CA -0.514 55.618 56.100 0.054 0.000 0.837 121 R CB 0.866 31.192 30.300 0.043 0.000 1.165 121 R HN 0.672 nan 8.270 nan 0.000 0.458 122 N N 2.192 120.943 118.700 0.084 0.000 2.491 122 N HA 0.092 4.832 4.740 0.000 0.000 0.274 122 N C -0.292 175.277 175.510 0.098 0.000 1.023 122 N CA -0.469 52.644 53.050 0.105 0.000 0.902 122 N CB 1.959 40.499 38.487 0.089 0.000 1.267 122 N HN 0.622 nan 8.380 nan 0.000 0.503 123 T N -0.502 114.144 114.554 0.154 0.000 3.122 123 T HA 0.393 4.743 4.350 0.000 0.000 0.250 123 T C 0.836 175.593 174.700 0.096 0.000 1.067 123 T CA -0.015 62.172 62.100 0.146 0.000 0.966 123 T CB 0.190 69.170 68.868 0.187 0.000 1.002 123 T HN 0.364 nan 8.240 nan 0.000 0.542 124 G N 1.555 110.335 108.800 -0.035 0.000 3.257 124 G HA2 0.593 4.553 3.960 0.000 0.000 0.205 124 G HA3 0.593 4.553 3.960 0.000 0.000 0.205 124 G C -0.610 174.136 174.900 -0.256 0.000 1.234 124 G CA -1.434 43.426 45.100 -0.400 0.000 0.918 124 G HN 0.591 nan 8.290 nan 0.000 0.602 125 R N -0.664 119.639 120.500 -0.328 0.000 2.784 125 R HA 0.355 4.695 4.340 0.000 0.000 0.266 125 R C -0.430 175.816 176.300 -0.090 0.000 1.044 125 R CA -0.037 55.961 56.100 -0.171 0.000 1.151 125 R CB -0.345 29.856 30.300 -0.166 0.000 1.037 125 R HN 0.230 nan 8.270 nan 0.000 0.478 126 T N 2.164 116.690 114.554 -0.045 0.000 2.905 126 T HA -0.015 4.336 4.350 0.000 0.000 0.299 126 T C -0.046 174.655 174.700 0.001 0.000 1.024 126 T CA 0.162 62.257 62.100 -0.008 0.000 1.151 126 T CB 0.042 68.908 68.868 -0.003 0.000 0.987 126 T HN 0.547 nan 8.240 nan 0.000 0.535 127 N N 1.478 120.196 118.700 0.030 0.000 3.379 127 N HA 0.583 5.323 4.740 0.000 0.000 0.350 127 N C -0.866 174.681 175.510 0.062 0.000 1.553 127 N CA -0.835 52.242 53.050 0.045 0.000 0.712 127 N CB 1.847 40.372 38.487 0.064 0.000 1.880 127 N HN 0.615 nan 8.380 nan 0.000 0.648 128 R N 0.513 121.058 120.500 0.075 0.000 2.626 128 R HA 0.478 4.818 4.340 0.000 0.000 0.274 128 R C -1.836 174.537 176.300 0.122 0.000 1.031 128 R CA -0.610 55.544 56.100 0.089 0.000 0.898 128 R CB 0.949 31.276 30.300 0.044 0.000 1.222 128 R HN 0.416 nan 8.270 nan 0.000 0.455 129 L N 5.352 126.692 121.223 0.194 0.000 2.295 129 L HA 0.582 4.922 4.340 0.000 0.000 0.285 129 L C -1.218 175.799 176.870 0.245 0.000 1.035 129 L CA -0.312 54.671 54.840 0.239 0.000 0.806 129 L CB 1.488 43.749 42.059 0.336 0.000 1.214 129 L HN 0.634 nan 8.230 nan 0.000 0.426 130 I N 6.268 126.940 120.570 0.170 0.000 2.389 130 I HA 0.406 4.576 4.170 0.000 0.000 0.288 130 I C -0.629 175.597 176.117 0.181 0.000 0.999 130 I CA -0.382 60.995 61.300 0.129 0.000 1.129 130 I CB 1.543 39.565 38.000 0.036 0.000 1.288 130 I HN 0.444 nan 8.210 nan 0.000 0.444 131 I N 5.937 126.671 120.570 0.273 0.000 2.362 131 I HA 0.407 4.577 4.170 0.000 0.000 0.289 131 I C 0.085 176.385 176.117 0.306 0.000 0.994 131 I CA -0.251 61.248 61.300 0.331 0.000 1.158 131 I CB 1.864 40.154 38.000 0.484 0.000 1.315 131 I HN 0.609 nan 8.210 nan 0.000 0.451 132 T N 2.361 117.058 114.554 0.239 0.000 2.916 132 T HA 0.472 4.822 4.350 0.000 0.000 0.292 132 T C -0.784 173.933 174.700 0.029 0.000 1.064 132 T CA -0.866 61.298 62.100 0.107 0.000 1.011 132 T CB 2.624 71.464 68.868 -0.047 0.000 1.152 132 T HN 0.477 nan 8.240 nan 0.000 0.510 133 Q N 0.851 120.495 119.800 -0.261 0.000 2.292 133 Q HA 0.329 4.669 4.340 0.000 0.000 0.270 133 Q C -2.193 173.605 176.000 -0.336 0.000 1.024 133 Q CA -0.499 54.979 55.803 -0.541 0.000 0.768 133 Q CB 1.642 29.651 28.738 -1.214 0.000 1.250 133 Q HN 0.829 nan 8.270 nan 0.000 0.447 134 W N 2.231 123.397 121.300 -0.223 0.000 2.570 134 W HA 0.514 5.174 4.660 0.000 0.000 0.337 134 W C 0.254 176.712 176.519 -0.101 0.000 1.067 134 W CA -0.111 57.180 57.345 -0.090 0.000 1.229 134 W CB 1.318 30.754 29.460 -0.039 0.000 1.355 134 W HN 0.468 nan 8.180 nan 0.000 0.555 135 D N 0.857 121.342 120.400 0.141 0.000 2.579 135 D HA 0.216 4.856 4.640 0.000 0.000 0.257 135 D C -1.631 174.735 176.300 0.110 0.000 1.176 135 D CA -0.617 53.430 54.000 0.078 0.000 0.914 135 D CB 2.123 42.919 40.800 -0.008 0.000 1.431 135 D HN 0.276 nan 8.370 nan 0.000 0.454 136 N N 0.758 119.501 118.700 0.070 0.000 2.448 136 N HA 0.271 5.011 4.740 0.000 0.000 0.279 136 N C -1.122 174.405 175.510 0.029 0.000 1.025 136 N CA -0.214 52.873 53.050 0.062 0.000 0.898 136 N CB 1.437 39.962 38.487 0.063 0.000 1.303 136 N HN 0.430 nan 8.380 nan 0.000 0.495 137 T N -0.692 113.872 114.554 0.017 0.000 2.952 137 T HA 0.341 4.691 4.350 0.000 0.000 0.286 137 T C 1.609 176.312 174.700 0.005 0.000 1.024 137 T CA -0.647 61.455 62.100 0.003 0.000 1.029 137 T CB 1.163 70.023 68.868 -0.013 0.000 1.094 137 T HN 0.022 nan 8.240 nan 0.000 0.515 138 V N 1.800 121.715 119.914 0.001 0.000 2.287 138 V HA -0.186 3.934 4.120 0.000 0.000 0.248 138 V C 3.092 179.186 176.094 -0.000 0.000 1.053 138 V CA 2.719 65.020 62.300 0.002 0.000 1.027 138 V CB -1.357 30.466 31.823 -0.000 0.000 0.646 138 V HN 1.146 nan 8.190 nan 0.000 0.447 139 T N -1.895 112.656 114.554 -0.006 0.000 2.978 139 T HA -0.043 4.307 4.350 0.000 0.000 0.262 139 T C 1.805 176.499 174.700 -0.009 0.000 1.063 139 T CA 0.707 62.801 62.100 -0.009 0.000 1.140 139 T CB -0.123 68.737 68.868 -0.015 0.000 0.886 139 T HN 0.444 nan 8.240 nan 0.000 0.470 140 R N 0.681 121.175 120.500 -0.011 0.000 2.335 140 R HA 0.446 4.786 4.340 0.000 0.000 0.210 140 R C 1.714 178.021 176.300 0.010 0.000 0.892 140 R CA 0.224 56.317 56.100 -0.012 0.000 1.048 140 R CB 0.177 30.455 30.300 -0.038 0.000 1.067 140 R HN 0.510 nan 8.270 nan 0.000 0.524 141 G N 2.009 110.821 108.800 0.020 0.000 2.582 141 G HA2 -0.302 3.659 3.960 0.000 0.000 0.288 141 G HA3 -0.302 3.659 3.960 0.000 0.000 0.288 141 G C -0.764 174.182 174.900 0.077 0.000 1.247 141 G CA 0.042 45.168 45.100 0.044 0.000 0.972 141 G HN 0.308 nan 8.290 nan 0.000 0.557 142 D N 1.601 122.077 120.400 0.127 0.000 2.346 142 D HA 0.405 5.045 4.640 0.000 0.000 0.260 142 D C 0.747 177.237 176.300 0.317 0.000 1.252 142 D CA 1.138 55.291 54.000 0.255 0.000 0.895 142 D CB 0.983 41.941 40.800 0.263 0.000 1.097 142 D HN 1.105 nan 8.370 nan 0.000 0.489 143 V N 0.321 120.358 119.914 0.206 0.000 3.049 143 V HA 0.668 4.788 4.120 0.000 0.000 0.309 143 V C -1.004 174.805 176.094 -0.475 0.000 1.148 143 V CA -1.198 61.019 62.300 -0.138 0.000 0.990 143 V CB 1.610 33.310 31.823 -0.206 0.000 1.039 143 V HN 0.410 nan 8.190 nan 0.000 0.430 144 Y N -0.261 119.467 120.300 -0.953 0.000 2.567 144 Y HA 0.867 5.417 4.550 0.000 0.000 0.333 144 Y C -0.264 175.280 175.900 -0.594 0.000 1.106 144 Y CA -1.130 56.260 58.100 -1.184 0.000 1.157 144 Y CB 1.610 38.962 38.460 -1.848 0.000 1.277 144 Y HN 0.741 nan 8.280 nan 0.000 0.490 145 E N 1.959 121.973 120.200 -0.309 0.000 2.171 145 E HA 0.319 4.669 4.350 0.000 0.000 0.271 145 E C -1.609 175.025 176.600 0.057 0.000 0.916 145 E CA -1.168 55.136 56.400 -0.159 0.000 0.774 145 E CB 2.279 31.885 29.700 -0.158 0.000 1.128 145 E HN 0.668 nan 8.360 nan 0.000 0.403 146 L N 4.225 125.534 121.223 0.143 0.000 2.361 146 L HA 0.135 4.475 4.340 0.000 0.000 0.278 146 L C -0.019 176.931 176.870 0.134 0.000 1.113 146 L CA 0.501 55.433 54.840 0.154 0.000 0.849 146 L CB 0.143 42.280 42.059 0.130 0.000 1.155 146 L HN 0.640 nan 8.230 nan 0.000 0.452 147 F N 4.397 124.400 119.950 0.087 0.000 2.220 147 F HA 0.505 5.033 4.527 0.000 0.000 0.290 147 F C 1.096 176.975 175.800 0.132 0.000 1.080 147 F CA 0.946 59.051 58.000 0.176 0.000 1.318 147 F CB 0.239 39.473 39.000 0.390 0.000 1.063 147 F HN 0.577 nan 8.300 nan 0.000 0.498 148 G N -0.411 108.507 108.800 0.196 0.000 2.356 148 G HA2 0.404 4.364 3.960 0.000 0.000 0.294 148 G HA3 0.404 4.364 3.960 0.000 0.000 0.294 148 G C -2.412 172.296 174.900 -0.319 0.000 1.423 148 G CA -0.369 44.637 45.100 -0.157 0.000 0.806 148 G HN 0.298 nan 8.290 nan 0.000 0.527 149 D N -1.831 118.106 120.400 -0.772 0.000 2.661 149 D HA 0.687 5.327 4.640 0.000 0.000 0.228 149 D C -1.716 174.002 176.300 -0.970 0.000 1.183 149 D CA -0.781 52.834 54.000 -0.642 0.000 0.844 149 D CB 1.947 42.601 40.800 -0.243 0.000 1.555 149 D HN 0.499 nan 8.370 nan 0.000 0.453 150 Y N 0.099 120.379 120.300 -0.033 0.000 2.396 150 Y HA 0.594 5.144 4.550 0.000 0.000 0.332 150 Y C 0.062 175.940 175.900 -0.036 0.000 1.034 150 Y CA -1.612 56.413 58.100 -0.126 0.000 1.057 150 Y CB 2.112 40.398 38.460 -0.291 0.000 1.220 150 Y HN 0.738 nan 8.280 nan 0.000 0.440 151 A N 4.133 126.991 122.820 0.063 0.000 2.511 151 A HA 0.500 4.820 4.320 0.000 0.000 0.242 151 A C -0.572 177.085 177.584 0.123 0.000 1.069 151 A CA -0.026 52.051 52.037 0.068 0.000 0.763 151 A CB -0.048 18.970 19.000 0.029 0.000 1.001 151 A HN 0.790 nan 8.150 nan 0.000 0.498 152 L N 4.858 126.152 121.223 0.118 0.000 2.337 152 L HA 0.359 4.699 4.340 0.000 0.000 0.269 152 L C 0.219 177.140 176.870 0.085 0.000 1.018 152 L CA -0.378 54.542 54.840 0.133 0.000 0.876 152 L CB 0.313 42.460 42.059 0.146 0.000 1.236 152 L HN 0.795 nan 8.230 nan 0.000 0.436 153 I N -1.084 119.532 120.570 0.076 0.000 3.211 153 I HA 0.277 4.447 4.170 0.000 0.000 0.297 153 I C 0.413 176.555 176.117 0.043 0.000 1.095 153 I CA -0.559 60.770 61.300 0.047 0.000 1.239 153 I CB 0.533 38.557 38.000 0.041 0.000 1.455 153 I HN 0.609 nan 8.210 nan 0.000 0.630 154 Q N 1.608 121.422 119.800 0.023 0.000 2.364 154 Q HA 0.463 4.803 4.340 0.000 0.000 0.267 154 Q C 0.113 176.132 176.000 0.032 0.000 0.999 154 Q CA 0.854 56.669 55.803 0.020 0.000 0.886 154 Q CB 0.561 29.299 28.738 -0.000 0.000 1.243 154 Q HN 1.110 nan 8.270 nan 0.000 0.415 155 G N 2.686 111.509 108.800 0.038 0.000 2.396 155 G HA2 -0.152 3.808 3.960 0.000 0.000 0.254 155 G HA3 -0.152 3.808 3.960 0.000 0.000 0.254 155 G C -1.351 173.576 174.900 0.044 0.000 1.248 155 G CA -0.812 44.311 45.100 0.038 0.000 1.033 155 G HN 0.660 nan 8.290 nan 0.000 0.502 156 R N -0.292 120.231 120.500 0.038 0.000 2.562 156 R HA 0.696 5.036 4.340 0.000 0.000 0.298 156 R C 0.415 176.737 176.300 0.036 0.000 0.961 156 R CA 0.094 56.215 56.100 0.034 0.000 0.881 156 R CB 1.827 32.141 30.300 0.023 0.000 1.159 156 R HN 1.375 nan 8.270 nan 0.000 0.450 157 G N 0.010 108.832 108.800 0.037 0.000 2.619 157 G HA2 0.560 4.521 3.960 0.000 0.000 0.305 157 G HA3 0.560 4.521 3.960 0.000 0.000 0.305 157 G C -1.406 173.503 174.900 0.014 0.000 1.330 157 G CA -0.396 44.731 45.100 0.045 0.000 0.789 157 G HN 0.450 nan 8.290 nan 0.000 0.487 158 S N -1.357 114.362 115.700 0.032 0.000 2.547 158 S HA 0.825 5.295 4.470 0.000 0.000 0.270 158 S C -1.448 173.185 174.600 0.054 0.000 1.150 158 S CA -0.558 57.605 58.200 -0.062 0.000 0.850 158 S CB 1.583 64.749 63.200 -0.056 0.000 1.118 158 S HN 1.293 nan 8.310 nan 0.000 0.461 159 F N -1.449 118.472 119.950 -0.047 0.000 2.711 159 F HA 0.864 5.391 4.527 0.000 0.000 0.313 159 F C -1.179 174.577 175.800 -0.073 0.000 1.141 159 F CA -1.124 56.844 58.000 -0.054 0.000 0.941 159 F CB 0.431 39.392 39.000 -0.067 0.000 1.349 159 F HN 0.556 nan 8.300 nan 0.000 0.464 160 C N 1.890 121.295 119.300 0.176 0.000 2.493 160 C HA 0.824 5.284 4.460 0.000 0.000 0.326 160 C C -0.413 174.678 174.990 0.169 0.000 1.200 160 C CA -0.750 58.311 59.018 0.073 0.000 1.739 160 C CB 1.370 29.137 27.740 0.045 0.000 2.300 160 C HN 0.713 nan 8.230 nan 0.000 0.500 161 L N 2.909 124.190 121.223 0.096 0.000 2.365 161 L HA 0.466 4.806 4.340 0.000 0.000 0.273 161 L C 0.136 177.070 176.870 0.107 0.000 1.000 161 L CA -0.212 54.728 54.840 0.168 0.000 0.819 161 L CB 1.200 43.339 42.059 0.133 0.000 1.284 161 L HN 0.709 nan 8.230 nan 0.000 0.418 162 N N 4.872 123.692 118.700 0.200 0.000 2.555 162 N HA 0.406 5.146 4.740 0.000 0.000 0.244 162 N C -1.275 174.329 175.510 0.157 0.000 1.114 162 N CA -0.248 52.888 53.050 0.144 0.000 0.963 162 N CB 0.399 38.974 38.487 0.146 0.000 1.276 162 N HN 0.481 nan 8.380 nan 0.000 0.510 163 I N 2.537 123.100 120.570 -0.013 0.000 2.534 163 I HA 0.341 4.511 4.170 0.000 0.000 0.288 163 I C -0.062 175.988 176.117 -0.112 0.000 1.077 163 I CA -0.808 60.419 61.300 -0.121 0.000 1.051 163 I CB 2.124 39.813 38.000 -0.517 0.000 1.234 163 I HN 0.254 nan 8.210 nan 0.000 0.425 164 R N 2.495 122.975 120.500 -0.034 0.000 2.500 164 R HA 0.353 4.693 4.340 0.000 0.000 0.277 164 R C 0.958 177.239 176.300 -0.032 0.000 1.026 164 R CA -0.303 55.785 56.100 -0.021 0.000 1.058 164 R CB 1.540 31.856 30.300 0.026 0.000 1.078 164 R HN 0.766 nan 8.270 nan 0.000 0.509 165 S N -0.060 115.623 115.700 -0.028 0.000 2.478 165 S HA -0.104 4.366 4.470 0.000 0.000 0.222 165 S C 1.049 175.672 174.600 0.037 0.000 1.008 165 S CA 0.618 58.812 58.200 -0.010 0.000 0.928 165 S CB -0.039 63.148 63.200 -0.022 0.000 0.781 165 S HN 0.756 nan 8.310 nan 0.000 0.518 166 D N 2.776 123.198 120.400 0.037 0.000 2.363 166 D HA -0.034 4.606 4.640 0.000 0.000 0.220 166 D C 1.016 177.354 176.300 0.064 0.000 0.994 166 D CA 0.616 54.643 54.000 0.045 0.000 0.890 166 D CB -1.095 39.725 40.800 0.034 0.000 0.906 166 D HN 0.490 nan 8.370 nan 0.000 0.530 167 T N -3.167 111.440 114.554 0.087 0.000 2.918 167 T HA 0.390 4.740 4.350 0.000 0.000 0.302 167 T C 1.562 176.334 174.700 0.120 0.000 1.045 167 T CA -0.126 62.040 62.100 0.109 0.000 1.114 167 T CB 1.541 70.501 68.868 0.153 0.000 0.965 167 T HN 0.058 nan 8.240 nan 0.000 0.540 168 G N 1.844 110.704 108.800 0.099 0.000 2.559 168 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 168 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 168 G C 0.796 175.765 174.900 0.115 0.000 1.126 168 G CA -0.312 44.842 45.100 0.091 0.000 0.778 168 G HN 0.786 nan 8.290 nan 0.000 0.543 169 R N 1.318 121.913 120.500 0.158 0.000 2.458 169 R HA 0.217 4.558 4.340 0.000 0.000 0.303 169 R C -0.106 176.341 176.300 0.245 0.000 1.013 169 R CA 0.579 56.765 56.100 0.144 0.000 1.026 169 R CB 0.421 30.826 30.300 0.175 0.000 0.948 169 R HN 0.434 nan 8.270 nan 0.000 0.417 170 E N 1.339 121.582 120.200 0.072 0.000 2.428 170 E HA 0.223 4.573 4.350 0.000 0.000 0.259 170 E C -0.356 176.232 176.600 -0.021 0.000 0.930 170 E CA -1.138 55.344 56.400 0.135 0.000 0.823 170 E CB 1.091 30.860 29.700 0.116 0.000 1.403 170 E HN 0.431 nan 8.360 nan 0.000 0.415 171 N N 0.075 118.833 118.700 0.097 0.000 2.756 171 N HA -0.169 4.571 4.740 0.000 0.000 0.248 171 N C -1.542 174.007 175.510 0.066 0.000 1.062 171 N CA 0.696 53.794 53.050 0.080 0.000 0.696 171 N CB -1.317 37.221 38.487 0.086 0.000 0.946 171 N HN 0.385 nan 8.380 nan 0.000 0.548 172 W N 0.833 122.180 121.300 0.078 0.000 2.216 172 W HA 0.327 4.987 4.660 0.000 0.000 0.326 172 W C 1.251 177.787 176.519 0.028 0.000 1.319 172 W CA -0.013 57.367 57.345 0.059 0.000 1.213 172 W CB 0.693 30.137 29.460 -0.027 0.000 1.171 172 W HN -0.141 nan 8.180 nan 0.000 0.557 173 R N 3.681 124.350 120.500 0.282 0.000 2.795 173 R HA 0.656 4.996 4.340 0.000 0.000 0.275 173 R C -0.476 175.891 176.300 0.112 0.000 0.981 173 R CA -1.296 54.881 56.100 0.129 0.000 0.917 173 R CB 1.891 32.267 30.300 0.127 0.000 1.202 173 R HN 0.744 nan 8.270 nan 0.000 0.469 174 M N -0.144 119.446 119.600 -0.017 0.000 2.572 174 M HA 0.589 5.070 4.480 0.000 0.000 0.299 174 M C -1.094 175.196 176.300 -0.017 0.000 1.205 174 M CA -0.789 54.515 55.300 0.008 0.000 0.876 174 M CB 3.128 35.706 32.600 -0.037 0.000 1.728 174 M HN 0.564 nan 8.290 nan 0.000 0.458 175 Q N 1.893 121.713 119.800 0.033 0.000 2.522 175 Q HA 0.643 4.983 4.340 0.000 0.000 0.285 175 Q C -2.041 173.992 176.000 0.056 0.000 0.982 175 Q CA -1.098 54.721 55.803 0.027 0.000 0.805 175 Q CB 2.047 30.797 28.738 0.020 0.000 1.457 175 Q HN 0.906 nan 8.270 nan 0.000 0.394 176 L N 1.386 122.641 121.223 0.055 0.000 2.418 176 L HA 0.237 4.577 4.340 0.000 0.000 0.265 176 L C 1.528 178.428 176.870 0.050 0.000 1.143 176 L CA -0.193 54.687 54.840 0.067 0.000 0.809 176 L CB 0.805 42.909 42.059 0.075 0.000 1.124 176 L HN 0.943 nan 8.230 nan 0.000 0.456 177 E N 1.359 121.588 120.200 0.049 0.000 2.046 177 E HA -0.089 4.261 4.350 0.000 0.000 0.190 177 E C 0.132 176.752 176.600 0.033 0.000 0.982 177 E CA 0.896 57.315 56.400 0.032 0.000 0.800 177 E CB 0.357 30.072 29.700 0.026 0.000 0.756 177 E HN 0.716 nan 8.360 nan 0.000 0.449 178 N N 0.000 118.725 118.700 0.042 0.000 1.763 178 N HA 0.000 4.740 4.740 0.000 0.000 0.220 178 N CA 0.000 53.076 53.050 0.043 0.000 0.885 178 N CB 0.000 38.509 38.487 0.037 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667