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 3ff8_1_D DATA FIRST_RESID 75 DATA SEQUENCE CPILWTRNGS HCYYFSMEKK DWNSSLKFcA DKGSHLLTFP DNQGVKLFGE DATA SEQUENCE YLGQDFYWIG LRNIDGWRWE GGPALSLXRI LTNSLIQRcG AIHRNGLQAS DATA SEQUENCE ScEVALQWIc KKVL 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 75 C HA 0.000 nan 4.460 nan 0.000 0.325 75 C C 0.000 174.984 174.990 -0.010 0.000 1.270 75 C CA 0.000 58.986 59.018 -0.053 0.000 1.963 75 C CB 0.000 27.726 27.740 -0.024 0.000 2.134 76 P HA 0.156 nan 4.420 nan 0.000 0.270 76 P C -0.020 177.400 177.300 0.200 0.000 1.216 76 P CA 0.034 63.133 63.100 -0.002 0.000 0.788 76 P CB 0.603 32.222 31.700 -0.134 0.000 0.883 77 I N 1.555 122.243 120.570 0.196 0.000 2.710 77 I HA -0.116 4.064 4.170 0.017 0.000 0.286 77 I C 1.118 177.462 176.117 0.379 0.000 1.181 77 I CA 0.205 61.643 61.300 0.231 0.000 1.430 77 I CB -0.179 37.914 38.000 0.156 0.000 1.367 77 I HN 0.470 nan 8.210 nan 0.000 0.577 78 L N 3.858 125.269 121.223 0.315 0.000 3.853 78 L HA -0.228 4.123 4.340 0.017 0.000 0.416 78 L C -0.801 176.235 176.870 0.277 0.000 0.766 78 L CA 0.489 55.495 54.840 0.278 0.000 2.383 78 L CB -1.534 40.745 42.059 0.366 0.000 1.276 78 L HN 0.617 nan 8.230 nan 0.000 0.597 79 W N 0.187 121.624 121.300 0.229 0.000 2.570 79 W HA 0.670 5.340 4.660 0.017 0.000 0.337 79 W C 0.644 177.262 176.519 0.166 0.000 1.067 79 W CA -0.291 57.200 57.345 0.243 0.000 1.229 79 W CB 1.362 30.950 29.460 0.213 0.000 1.355 79 W HN -0.287 nan 8.180 nan 0.000 0.555 80 T N 2.611 117.414 114.554 0.414 0.000 2.887 80 T HA 0.539 4.899 4.350 0.017 0.000 0.288 80 T C -0.910 173.980 174.700 0.317 0.000 1.021 80 T CA -0.857 61.413 62.100 0.284 0.000 1.000 80 T CB 0.971 69.951 68.868 0.187 0.000 1.034 80 T HN 0.489 nan 8.240 nan 0.000 0.467 81 R N 3.115 123.741 120.500 0.210 0.000 2.532 81 R HA 0.486 4.836 4.340 0.017 0.000 0.295 81 R C -1.013 175.397 176.300 0.183 0.000 0.968 81 R CA -0.614 55.597 56.100 0.186 0.000 0.916 81 R CB 0.691 31.058 30.300 0.113 0.000 1.124 81 R HN 0.560 nan 8.270 nan 0.000 0.463 82 N N 2.728 121.565 118.700 0.227 0.000 2.690 82 N HA 0.209 4.959 4.740 0.017 0.000 0.255 82 N C 0.081 175.668 175.510 0.129 0.000 1.195 82 N CA 0.843 54.027 53.050 0.222 0.000 0.790 82 N CB 1.253 40.000 38.487 0.433 0.000 1.216 82 N HN 0.973 nan 8.380 nan 0.000 0.528 83 G N 2.453 111.292 108.800 0.065 0.000 2.601 83 G HA2 -0.390 3.580 3.960 0.017 0.000 0.306 83 G HA3 -0.390 3.580 3.960 0.017 0.000 0.306 83 G C 0.878 175.776 174.900 -0.003 0.000 1.172 83 G CA 0.945 46.051 45.100 0.010 0.000 0.966 83 G HN 0.888 nan 8.290 nan 0.000 0.542 84 S N 0.131 115.793 115.700 -0.063 0.000 2.528 84 S HA 0.255 4.735 4.470 0.017 0.000 0.219 84 S C 0.732 175.385 174.600 0.089 0.000 0.985 84 S CA 0.830 59.019 58.200 -0.018 0.000 0.914 84 S CB -0.069 63.103 63.200 -0.047 0.000 0.776 84 S HN 0.825 nan 8.310 nan 0.000 0.526 85 H N 0.302 119.344 119.070 -0.046 0.000 2.489 85 H HA 0.513 5.079 4.556 0.017 0.000 0.322 85 H C -0.787 174.387 175.328 -0.257 0.000 1.091 85 H CA -0.910 55.007 56.048 -0.219 0.000 1.291 85 H CB 1.267 30.849 29.762 -0.301 0.000 1.436 85 H HN 0.270 nan 8.280 nan 0.000 0.480 86 C N 6.030 125.211 119.300 -0.198 0.000 2.298 86 C HA 0.474 4.944 4.460 0.017 0.000 0.323 86 C C -1.010 173.965 174.990 -0.025 0.000 1.284 86 C CA -0.531 58.479 59.018 -0.013 0.000 1.577 86 C CB -1.519 26.239 27.740 0.030 0.000 2.249 86 C HN 0.724 nan 8.230 nan 0.000 0.497 87 Y N 3.217 123.720 120.300 0.338 0.000 2.524 87 Y HA 0.499 5.059 4.550 0.016 0.000 0.344 87 Y C -0.535 175.373 175.900 0.013 0.000 1.012 87 Y CA -0.762 57.420 58.100 0.138 0.000 1.068 87 Y CB 1.401 39.807 38.460 -0.089 0.000 1.249 87 Y HN 0.685 nan 8.280 nan 0.000 0.468 88 Y N 2.549 122.599 120.300 -0.416 0.000 2.376 88 Y HA 0.510 5.069 4.550 0.016 0.000 0.326 88 Y C -1.806 173.739 175.900 -0.591 0.000 0.970 88 Y CA -1.355 56.251 58.100 -0.824 0.000 1.248 88 Y CB 0.382 37.859 38.460 -1.638 0.000 1.117 88 Y HN 0.523 nan 8.280 nan 0.000 0.476 89 F N 5.020 124.509 119.950 -0.769 0.000 2.335 89 F HA 0.257 4.794 4.527 0.016 0.000 0.365 89 F C 0.810 176.060 175.800 -0.916 0.000 1.122 89 F CA -0.611 57.014 58.000 -0.625 0.000 1.151 89 F CB 0.757 39.488 39.000 -0.449 0.000 1.282 89 F HN 0.516 nan 8.300 nan 0.000 0.513 90 S N 3.453 118.566 115.700 -0.978 0.000 2.576 90 S HA 0.126 4.606 4.470 0.017 0.000 0.272 90 S C 0.877 175.119 174.600 -0.598 0.000 1.352 90 S CA -0.424 57.062 58.200 -1.189 0.000 1.021 90 S CB 0.920 62.895 63.200 -2.042 0.000 0.887 90 S HN 0.773 nan 8.310 nan 0.000 0.542 91 M N 0.351 119.672 119.600 -0.466 0.000 2.552 91 M HA 0.264 4.754 4.480 0.017 0.000 0.264 91 M C 0.970 177.153 176.300 -0.195 0.000 1.159 91 M CA 0.382 55.535 55.300 -0.246 0.000 1.176 91 M CB -0.134 32.376 32.600 -0.149 0.000 1.327 91 M HN 0.751 nan 8.290 nan 0.000 0.481 92 E N 1.121 121.208 120.200 -0.188 0.000 2.351 92 E HA 0.222 4.582 4.350 0.017 0.000 0.255 92 E C -0.829 175.805 176.600 0.057 0.000 1.188 92 E CA 0.202 56.593 56.400 -0.017 0.000 0.940 92 E CB 0.809 30.584 29.700 0.124 0.000 1.094 92 E HN -0.006 nan 8.360 nan 0.000 0.474 93 K N 1.490 122.018 120.400 0.215 0.000 2.316 93 K HA 0.525 4.855 4.320 0.017 0.000 0.251 93 K C -0.867 175.956 176.600 0.373 0.000 0.934 93 K CA -0.770 55.697 56.287 0.301 0.000 0.802 93 K CB 1.949 34.532 32.500 0.137 0.000 1.171 93 K HN 0.269 nan 8.250 nan 0.000 0.426 94 K N 1.090 121.743 120.400 0.421 0.000 2.533 94 K HA 0.161 4.491 4.320 0.017 0.000 0.272 94 K C -1.348 175.447 176.600 0.326 0.000 0.985 94 K CA -1.039 55.372 56.287 0.206 0.000 0.876 94 K CB 1.569 33.981 32.500 -0.145 0.000 1.452 94 K HN 0.744 nan 8.250 nan 0.000 0.439 95 D N -0.623 119.898 120.400 0.202 0.000 2.384 95 D HA -0.040 4.610 4.640 0.017 0.000 0.244 95 D C 0.833 177.101 176.300 -0.053 0.000 1.251 95 D CA -0.332 53.824 54.000 0.261 0.000 0.961 95 D CB 0.386 41.279 40.800 0.153 0.000 1.116 95 D HN 0.588 nan 8.370 nan 0.000 0.484 96 W N 0.512 121.454 121.300 -0.596 0.000 2.318 96 W HA -0.202 4.474 4.660 0.027 0.000 0.313 96 W C 1.721 177.956 176.519 -0.473 0.000 1.221 96 W CA 1.851 58.582 57.345 -1.023 0.000 1.266 96 W CB -0.218 28.507 29.460 -1.225 0.000 1.150 96 W HN 0.328 nan 8.180 nan 0.000 0.496 97 N N -0.376 118.280 118.700 -0.073 0.000 2.120 97 N HA -0.147 4.603 4.740 0.017 0.000 0.188 97 N C 1.735 177.098 175.510 -0.245 0.000 1.024 97 N CA 1.919 54.912 53.050 -0.094 0.000 0.852 97 N CB -0.900 37.608 38.487 0.036 0.000 1.003 97 N HN 0.101 nan 8.380 nan 0.000 0.424 98 S N 0.467 116.029 115.700 -0.229 0.000 2.406 98 S HA 0.013 4.493 4.470 0.017 0.000 0.228 98 S C 2.170 176.502 174.600 -0.445 0.000 1.020 98 S CA 0.573 58.623 58.200 -0.250 0.000 0.965 98 S CB -0.028 63.067 63.200 -0.175 0.000 0.798 98 S HN 0.287 nan 8.310 nan 0.000 0.488 99 S N 1.855 117.179 115.700 -0.626 0.000 2.368 99 S HA -0.006 4.475 4.470 0.017 0.000 0.224 99 S C 1.816 176.010 174.600 -0.678 0.000 1.029 99 S CA 0.772 58.401 58.200 -0.951 0.000 0.988 99 S CB -0.449 62.335 63.200 -0.693 0.000 0.838 99 S HN 0.348 nan 8.310 nan 0.000 0.462 100 L N 2.208 123.005 121.223 -0.710 0.000 2.012 100 L HA -0.089 4.261 4.340 0.017 0.000 0.210 100 L C 2.202 178.908 176.870 -0.275 0.000 1.073 100 L CA 1.895 56.403 54.840 -0.553 0.000 0.748 100 L CB -0.474 41.149 42.059 -0.726 0.000 0.891 100 L HN 0.165 nan 8.230 nan 0.000 0.431 101 K N -1.512 118.740 120.400 -0.247 0.000 2.097 101 K HA -0.247 4.083 4.320 0.017 0.000 0.206 101 K C 2.205 178.744 176.600 -0.101 0.000 1.049 101 K CA 1.719 57.921 56.287 -0.142 0.000 0.933 101 K CB -0.407 32.021 32.500 -0.120 0.000 0.717 101 K HN 0.343 nan 8.250 nan 0.000 0.442 102 F N 1.211 120.983 119.950 -0.296 0.000 2.102 102 F HA -0.271 4.266 4.527 0.017 0.000 0.298 102 F C 2.051 177.797 175.800 -0.090 0.000 1.105 102 F CA 1.502 59.373 58.000 -0.215 0.000 1.239 102 F CB -0.477 38.302 39.000 -0.368 0.000 0.991 102 F HN 0.086 nan 8.300 nan 0.000 0.474 103 c N 0.615 119.305 118.600 0.151 0.000 2.429 103 c HA -0.074 4.506 4.570 0.017 0.000 0.277 103 c C 3.171 177.270 174.090 0.015 0.000 1.262 103 c CA 1.070 57.495 56.329 0.159 0.000 1.733 103 c CB -1.852 40.771 42.510 0.189 0.000 2.010 103 c HN 0.657 nan 8.230 nan 0.000 0.483 104 A N 1.079 123.885 122.820 -0.023 0.000 1.858 104 A HA -0.207 4.123 4.320 0.017 0.000 0.216 104 A C 1.716 179.254 177.584 -0.077 0.000 1.190 104 A CA 2.177 54.196 52.037 -0.030 0.000 0.617 104 A CB -0.737 18.242 19.000 -0.035 0.000 0.827 104 A HN 0.517 nan 8.150 nan 0.000 0.443 105 D N -0.160 120.163 120.400 -0.129 0.000 2.265 105 D HA -0.082 4.568 4.640 0.017 0.000 0.208 105 D C 0.980 177.159 176.300 -0.202 0.000 0.977 105 D CA 0.938 54.841 54.000 -0.162 0.000 0.871 105 D CB -0.013 40.673 40.800 -0.189 0.000 0.925 105 D HN 0.249 nan 8.370 nan 0.000 0.485 106 K N -0.212 120.050 120.400 -0.230 0.000 2.493 106 K HA 0.261 4.591 4.320 0.017 0.000 0.207 106 K C 0.746 177.273 176.600 -0.122 0.000 1.033 106 K CA -0.089 56.079 56.287 -0.199 0.000 1.161 106 K CB 0.504 32.886 32.500 -0.197 0.000 0.873 106 K HN 0.062 nan 8.250 nan 0.000 0.491 107 G N 2.357 111.102 108.800 -0.093 0.000 2.323 107 G HA2 -0.295 3.675 3.960 0.017 0.000 0.292 107 G HA3 -0.295 3.675 3.960 0.017 0.000 0.292 107 G C 0.100 174.974 174.900 -0.043 0.000 1.040 107 G CA 0.871 45.929 45.100 -0.071 0.000 0.942 107 G HN 0.468 nan 8.290 nan 0.000 0.506 108 S N -1.310 114.399 115.700 0.016 0.000 2.819 108 S HA 0.907 5.387 4.470 0.017 0.000 0.299 108 S C -0.678 173.972 174.600 0.083 0.000 1.192 108 S CA -0.095 58.123 58.200 0.029 0.000 0.847 108 S CB 1.921 65.218 63.200 0.161 0.000 1.224 108 S HN 1.763 nan 8.310 nan 0.000 0.537 109 H N -1.430 117.690 119.070 0.083 0.000 2.980 109 H HA 0.677 5.243 4.556 0.016 0.000 0.367 109 H C -0.989 174.394 175.328 0.092 0.000 1.206 109 H CA -1.150 54.934 56.048 0.060 0.000 1.126 109 H CB 0.383 30.162 29.762 0.028 0.000 1.838 109 H HN 0.655 nan 8.280 nan 0.000 0.552 110 L N 2.040 123.391 121.223 0.214 0.000 2.525 110 L HA -0.017 4.333 4.340 0.017 0.000 0.278 110 L C 0.135 177.163 176.870 0.264 0.000 1.218 110 L CA -0.469 54.490 54.840 0.198 0.000 0.878 110 L CB 0.220 42.344 42.059 0.108 0.000 1.127 110 L HN 0.599 nan 8.230 nan 0.000 0.492 111 L N 4.751 126.079 121.223 0.174 0.000 2.615 111 L HA 0.021 4.371 4.340 0.017 0.000 0.284 111 L C 0.394 177.328 176.870 0.107 0.000 1.237 111 L CA 0.821 55.685 54.840 0.041 0.000 0.905 111 L CB 0.420 42.422 42.059 -0.095 0.000 1.149 111 L HN 0.765 nan 8.230 nan 0.000 0.499 112 T N 1.422 115.909 114.554 -0.112 0.000 2.906 112 T HA 0.636 4.996 4.350 0.017 0.000 0.295 112 T C -0.471 173.746 174.700 -0.805 0.000 1.075 112 T CA -0.528 61.477 62.100 -0.159 0.000 1.005 112 T CB 1.083 69.970 68.868 0.032 0.000 1.136 112 T HN 0.256 nan 8.240 nan 0.000 0.498 113 F N 1.960 121.158 119.950 -1.252 0.000 2.523 113 F HA 0.379 4.916 4.527 0.018 0.000 0.322 113 F C -1.658 173.347 175.800 -1.325 0.000 1.361 113 F CA -2.315 55.074 58.000 -1.020 0.000 1.151 113 F CB 1.629 40.148 39.000 -0.801 0.000 1.391 113 F HN 0.410 nan 8.300 nan 0.000 0.566 114 P HA -0.184 nan 4.420 nan 0.000 0.223 114 P C 0.625 177.804 177.300 -0.203 0.000 1.144 114 P CA 1.520 64.352 63.100 -0.445 0.000 0.783 114 P CB 0.229 31.809 31.700 -0.201 0.000 0.771 115 D N -2.039 118.269 120.400 -0.154 0.000 2.363 115 D HA -0.026 4.624 4.640 0.017 0.000 0.214 115 D C 0.259 176.571 176.300 0.021 0.000 1.093 115 D CA -0.491 53.494 54.000 -0.026 0.000 0.837 115 D CB -1.107 39.691 40.800 -0.003 0.000 0.948 115 D HN -0.048 nan 8.370 nan 0.000 0.507 116 N N 0.712 119.407 118.700 -0.008 0.000 2.735 116 N HA -0.174 4.576 4.740 0.017 0.000 0.248 116 N C -0.879 174.687 175.510 0.094 0.000 1.083 116 N CA 0.783 53.914 53.050 0.135 0.000 0.703 116 N CB -1.020 37.601 38.487 0.223 0.000 1.005 116 N HN 0.606 nan 8.380 nan 0.000 0.550 117 Q N -1.293 118.555 119.800 0.080 0.000 2.421 117 Q HA 0.548 4.898 4.340 0.017 0.000 0.280 117 Q C 0.924 177.022 176.000 0.164 0.000 1.085 117 Q CA -0.137 55.719 55.803 0.088 0.000 0.807 117 Q CB 2.172 30.958 28.738 0.080 0.000 1.405 117 Q HN 0.190 nan 8.270 nan 0.000 0.419 118 G N -0.091 108.780 108.800 0.119 0.000 2.176 118 G HA2 -0.260 3.710 3.960 0.017 0.000 0.232 118 G HA3 -0.260 3.710 3.960 0.017 0.000 0.232 118 G C 0.575 175.536 174.900 0.102 0.000 0.986 118 G CA 0.314 45.537 45.100 0.206 0.000 0.643 118 G HN 0.429 nan 8.290 nan 0.000 0.522 119 V N 1.042 120.804 119.914 -0.254 0.000 2.307 119 V HA -0.099 4.032 4.120 0.017 0.000 0.245 119 V C 2.727 178.743 176.094 -0.131 0.000 1.045 119 V CA 2.896 64.899 62.300 -0.494 0.000 1.024 119 V CB -0.326 31.205 31.823 -0.487 0.000 0.651 119 V HN 0.538 nan 8.190 nan 0.000 0.449 120 K N -0.268 120.084 120.400 -0.080 0.000 2.026 120 K HA -0.224 4.106 4.320 0.017 0.000 0.208 120 K C 2.188 178.755 176.600 -0.056 0.000 1.048 120 K CA 1.765 58.018 56.287 -0.055 0.000 0.929 120 K CB -0.295 32.179 32.500 -0.044 0.000 0.713 120 K HN 0.292 nan 8.250 nan 0.000 0.439 121 L N 0.719 121.924 121.223 -0.031 0.000 2.012 121 L HA -0.140 4.210 4.340 0.017 0.000 0.210 121 L C 2.039 178.803 176.870 -0.176 0.000 1.073 121 L CA 1.681 56.476 54.840 -0.075 0.000 0.748 121 L CB -0.770 41.286 42.059 -0.005 0.000 0.891 121 L HN 0.228 nan 8.230 nan 0.000 0.431 122 F N 0.364 120.218 119.950 -0.159 0.000 2.216 122 F HA -0.066 4.471 4.527 0.017 0.000 0.300 122 F C 2.237 177.909 175.800 -0.213 0.000 1.085 122 F CA 1.390 59.285 58.000 -0.175 0.000 1.326 122 F CB -0.739 38.399 39.000 0.230 0.000 1.027 122 F HN 0.187 nan 8.300 nan 0.000 0.497 123 G N -0.338 108.449 108.800 -0.021 0.000 2.499 123 G HA2 -0.285 3.685 3.960 0.017 0.000 0.221 123 G HA3 -0.285 3.685 3.960 0.017 0.000 0.221 123 G C 1.383 176.172 174.900 -0.185 0.000 1.109 123 G CA 0.910 45.972 45.100 -0.063 0.000 0.749 123 G HN 0.483 nan 8.290 nan 0.000 0.568 124 E N -0.733 119.280 120.200 -0.313 0.000 2.472 124 E HA -0.032 4.328 4.350 0.017 0.000 0.200 124 E C 1.113 177.582 176.600 -0.218 0.000 1.046 124 E CA 0.333 56.564 56.400 -0.282 0.000 0.871 124 E CB -0.145 29.370 29.700 -0.309 0.000 0.806 124 E HN 0.792 nan 8.360 nan 0.000 0.533 125 Y N -0.326 119.767 120.300 -0.345 0.000 2.458 125 Y HA 0.113 4.673 4.550 0.017 0.000 0.256 125 Y C 0.082 175.722 175.900 -0.432 0.000 1.159 125 Y CA -0.852 56.958 58.100 -0.484 0.000 1.261 125 Y CB 0.795 38.795 38.460 -0.766 0.000 1.119 125 Y HN -0.040 nan 8.280 nan 0.000 0.524 126 L N 0.642 121.807 121.223 -0.096 0.000 2.283 126 L HA 0.374 4.724 4.340 0.017 0.000 0.281 126 L C 1.185 178.052 176.870 -0.005 0.000 1.033 126 L CA -0.628 54.209 54.840 -0.005 0.000 0.848 126 L CB 0.213 42.345 42.059 0.122 0.000 1.226 126 L HN 0.146 nan 8.230 nan 0.000 0.429 127 G N 1.980 110.777 108.800 -0.004 0.000 2.776 127 G HA2 -0.245 3.725 3.960 0.017 0.000 0.210 127 G HA3 -0.245 3.725 3.960 0.017 0.000 0.210 127 G C 0.762 175.628 174.900 -0.056 0.000 1.086 127 G CA 0.550 45.627 45.100 -0.037 0.000 0.926 127 G HN 0.572 nan 8.290 nan 0.000 0.853 128 Q N -0.031 119.733 119.800 -0.060 0.000 2.214 128 Q HA 0.146 4.496 4.340 0.017 0.000 0.229 128 Q C -0.071 175.851 176.000 -0.131 0.000 0.835 128 Q CA -0.071 55.676 55.803 -0.093 0.000 0.953 128 Q CB 0.410 29.103 28.738 -0.075 0.000 1.131 128 Q HN 0.512 nan 8.270 nan 0.000 0.501 129 D N -0.255 120.073 120.400 -0.120 0.000 2.354 129 D HA 0.177 4.827 4.640 0.017 0.000 0.247 129 D C -0.260 175.897 176.300 -0.239 0.000 1.138 129 D CA 0.045 53.922 54.000 -0.204 0.000 0.958 129 D CB 0.528 41.162 40.800 -0.276 0.000 1.144 129 D HN -0.112 nan 8.370 nan 0.000 0.458 130 F N 0.225 120.098 119.950 -0.127 0.000 2.399 130 F HA 0.307 4.845 4.527 0.018 0.000 0.334 130 F C -0.073 175.616 175.800 -0.184 0.000 1.097 130 F CA -0.437 57.520 58.000 -0.073 0.000 1.076 130 F CB 0.756 39.628 39.000 -0.213 0.000 1.162 130 F HN 0.110 nan 8.300 nan 0.000 0.495 131 Y N 0.591 121.017 120.300 0.211 0.000 2.391 131 Y HA 0.274 4.833 4.550 0.015 0.000 0.341 131 Y C -0.642 175.442 175.900 0.307 0.000 0.965 131 Y CA -1.462 56.754 58.100 0.194 0.000 1.067 131 Y CB 1.122 39.728 38.460 0.243 0.000 1.199 131 Y HN 0.558 nan 8.280 nan 0.000 0.450 132 W N 5.729 127.317 121.300 0.479 0.000 2.193 132 W HA 0.432 5.098 4.660 0.011 0.000 0.338 132 W C 0.135 176.924 176.519 0.451 0.000 1.310 132 W CA -0.242 57.379 57.345 0.461 0.000 1.243 132 W CB 0.480 30.166 29.460 0.377 0.000 1.165 132 W HN 0.352 nan 8.180 nan 0.000 0.566 133 I N -0.235 120.824 120.570 0.814 0.000 3.239 133 I HA 0.732 4.912 4.170 0.017 0.000 0.314 133 I C 0.559 177.109 176.117 0.722 0.000 1.126 133 I CA -1.577 60.108 61.300 0.641 0.000 0.973 133 I CB 1.598 39.982 38.000 0.639 0.000 1.252 133 I HN 0.455 nan 8.210 nan 0.000 0.463 134 G N 2.798 111.977 108.800 0.631 0.000 3.008 134 G HA2 0.443 4.413 3.960 0.017 0.000 0.272 134 G HA3 0.443 4.413 3.960 0.017 0.000 0.272 134 G C -0.844 174.461 174.900 0.674 0.000 0.764 134 G CA 0.105 45.611 45.100 0.678 0.000 2.029 134 G HN 0.465 nan 8.290 nan 0.000 0.587 135 L N 0.936 122.490 121.223 0.552 0.000 2.470 135 L HA 0.738 5.088 4.340 0.017 0.000 0.268 135 L C -0.682 176.266 176.870 0.129 0.000 0.964 135 L CA -0.862 54.087 54.840 0.182 0.000 0.839 135 L CB 1.666 43.649 42.059 -0.127 0.000 1.276 135 L HN 0.341 nan 8.230 nan 0.000 0.403 136 R N 2.753 123.273 120.500 0.034 0.000 2.707 136 R HA 0.475 4.825 4.340 0.017 0.000 0.272 136 R C -1.460 174.586 176.300 -0.423 0.000 1.011 136 R CA -1.061 54.887 56.100 -0.254 0.000 0.893 136 R CB 1.923 31.878 30.300 -0.574 0.000 1.233 136 R HN 0.628 nan 8.270 nan 0.000 0.464 137 N N 2.564 120.704 118.700 -0.935 0.000 2.564 137 N HA 0.213 4.963 4.740 0.017 0.000 0.248 137 N C -0.177 174.954 175.510 -0.632 0.000 0.986 137 N CA -0.270 52.123 53.050 -1.096 0.000 0.921 137 N CB 0.781 38.093 38.487 -1.959 0.000 1.136 137 N HN 0.550 nan 8.380 nan 0.000 0.509 138 I N 0.773 121.091 120.570 -0.420 0.000 3.718 138 I HA 0.239 4.419 4.170 0.017 0.000 0.297 138 I C -0.243 175.733 176.117 -0.235 0.000 1.220 138 I CA 0.596 61.723 61.300 -0.289 0.000 1.381 138 I CB 0.088 37.960 38.000 -0.213 0.000 1.238 138 I HN 0.458 nan 8.210 nan 0.000 0.448 139 D N 1.072 121.337 120.400 -0.226 0.000 3.256 139 D HA 0.436 5.087 4.640 0.017 0.000 0.332 139 D C 0.156 176.359 176.300 -0.163 0.000 1.327 139 D CA 0.327 54.228 54.000 -0.165 0.000 0.735 139 D CB 1.454 42.188 40.800 -0.109 0.000 1.280 139 D HN 0.270 nan 8.370 nan 0.000 0.572 140 G N 0.407 109.056 108.800 -0.253 0.000 2.617 140 G HA2 -0.165 3.805 3.960 0.017 0.000 0.686 140 G HA3 -0.165 3.805 3.960 0.017 0.000 0.686 140 G C -0.915 173.826 174.900 -0.264 0.000 1.214 140 G CA -1.212 43.760 45.100 -0.213 0.000 0.796 140 G HN 0.087 nan 8.290 nan 0.000 0.654 141 W N 1.158 122.387 121.300 -0.119 0.000 2.251 141 W HA 0.610 5.261 4.660 -0.015 0.000 0.327 141 W C 1.269 177.671 176.519 -0.195 0.000 1.361 141 W CA 0.048 57.285 57.345 -0.181 0.000 1.234 141 W CB 0.609 29.945 29.460 -0.207 0.000 1.212 141 W HN 0.501 nan 8.180 nan 0.000 0.557 142 R N 2.098 122.616 120.500 0.029 0.000 2.651 142 R HA 0.233 4.584 4.340 0.017 0.000 0.278 142 R C -1.372 174.919 176.300 -0.015 0.000 1.010 142 R CA -1.142 54.952 56.100 -0.009 0.000 0.896 142 R CB 1.529 31.846 30.300 0.029 0.000 1.211 142 R HN 0.482 nan 8.270 nan 0.000 0.456 143 W N 1.993 123.392 121.300 0.164 0.000 2.238 143 W HA 0.118 4.795 4.660 0.028 0.000 0.321 143 W C 0.695 177.298 176.519 0.140 0.000 1.293 143 W CA -0.225 57.224 57.345 0.173 0.000 1.204 143 W CB 0.556 30.107 29.460 0.151 0.000 1.167 143 W HN 0.145 nan 8.180 nan 0.000 0.553 144 E N 1.683 122.141 120.200 0.430 0.000 2.493 144 E HA 0.039 4.399 4.350 0.017 0.000 0.255 144 E C 1.133 177.854 176.600 0.201 0.000 0.999 144 E CA 1.185 57.761 56.400 0.293 0.000 0.934 144 E CB 0.532 30.432 29.700 0.333 0.000 0.940 144 E HN 0.809 nan 8.360 nan 0.000 0.473 145 G N 2.784 111.666 108.800 0.136 0.000 2.180 145 G HA2 -0.275 3.696 3.960 0.017 0.000 0.263 145 G HA3 -0.275 3.696 3.960 0.017 0.000 0.263 145 G C 0.597 175.548 174.900 0.085 0.000 0.989 145 G CA 0.585 45.730 45.100 0.074 0.000 0.692 145 G HN 0.789 nan 8.290 nan 0.000 0.526 146 G N -0.768 108.131 108.800 0.165 0.000 3.222 146 G HA2 0.861 4.831 3.960 0.017 0.000 0.263 146 G HA3 0.861 4.831 3.960 0.017 0.000 0.263 146 G C -2.496 172.534 174.900 0.216 0.000 1.312 146 G CA -0.255 44.953 45.100 0.180 0.000 0.934 146 G HN 0.302 nan 8.290 nan 0.000 0.577 147 P HA 0.487 nan 4.420 nan 0.000 0.306 147 P C -0.211 177.258 177.300 0.282 0.000 1.309 147 P CA -0.067 63.166 63.100 0.222 0.000 0.759 147 P CB 0.972 32.782 31.700 0.183 0.000 1.314 148 A N -0.008 122.926 122.820 0.191 0.000 2.483 148 A HA 0.207 4.537 4.320 0.017 0.000 0.238 148 A C 0.267 177.972 177.584 0.201 0.000 1.070 148 A CA -0.239 51.888 52.037 0.151 0.000 0.770 148 A CB -0.779 18.285 19.000 0.106 0.000 1.008 148 A HN 0.577 nan 8.150 nan 0.000 0.497 149 L N 2.742 124.014 121.223 0.083 0.000 2.453 149 L HA 0.296 4.646 4.340 0.017 0.000 0.272 149 L C 1.205 178.153 176.870 0.129 0.000 1.182 149 L CA 1.658 56.531 54.840 0.055 0.000 0.858 149 L CB 1.009 42.979 42.059 -0.148 0.000 1.120 149 L HN 0.729 nan 8.230 nan 0.000 0.474 150 S N 3.610 119.418 115.700 0.179 0.000 2.603 150 S HA 0.349 4.829 4.470 0.017 0.000 0.232 150 S C 0.167 174.819 174.600 0.088 0.000 1.016 150 S CA -0.551 57.722 58.200 0.122 0.000 0.976 150 S CB 0.016 63.294 63.200 0.131 0.000 0.921 150 S HN 0.375 nan 8.310 nan 0.000 0.516 154 I N 5.246 125.694 120.570 -0.204 0.000 2.497 154 I HA 0.316 4.497 4.170 0.017 0.000 0.284 154 I C -0.953 175.052 176.117 -0.186 0.000 1.060 154 I CA -0.831 60.287 61.300 -0.303 0.000 1.071 154 I CB 1.246 38.810 38.000 -0.727 0.000 1.216 154 I HN 0.553 nan 8.210 nan 0.000 0.442 155 L N 7.001 128.161 121.223 -0.105 0.000 2.455 155 L HA 0.263 4.613 4.340 0.017 0.000 0.272 155 L C -0.110 176.724 176.870 -0.059 0.000 1.174 155 L CA 0.371 55.181 54.840 -0.050 0.000 0.869 155 L CB 0.482 42.537 42.059 -0.008 0.000 1.130 155 L HN 0.575 nan 8.230 nan 0.000 0.474 156 T N 1.968 116.512 114.554 -0.018 0.000 2.879 156 T HA 0.229 4.589 4.350 0.017 0.000 0.290 156 T C 0.561 175.266 174.700 0.008 0.000 0.993 156 T CA -0.598 61.512 62.100 0.015 0.000 0.975 156 T CB 1.592 70.510 68.868 0.084 0.000 0.981 156 T HN 0.524 nan 8.240 nan 0.000 0.439 157 N N 1.273 119.970 118.700 -0.007 0.000 2.251 157 N HA 0.089 4.840 4.740 0.017 0.000 0.181 157 N C 0.162 175.675 175.510 0.004 0.000 1.019 157 N CA 0.253 53.297 53.050 -0.009 0.000 0.862 157 N CB 0.392 38.861 38.487 -0.030 0.000 0.992 157 N HN 0.360 nan 8.380 nan 0.000 0.429 158 S N -0.381 115.327 115.700 0.013 0.000 2.564 158 S HA 0.293 4.773 4.470 0.017 0.000 0.274 158 S C 0.261 174.876 174.600 0.024 0.000 1.124 158 S CA -0.663 57.546 58.200 0.014 0.000 0.869 158 S CB 1.938 65.141 63.200 0.005 0.000 1.105 158 S HN -0.072 nan 8.310 nan 0.000 0.472 159 L N 1.525 122.756 121.223 0.012 0.000 2.353 159 L HA 0.084 4.434 4.340 0.017 0.000 0.220 159 L C 1.626 178.484 176.870 -0.021 0.000 1.133 159 L CA 1.131 55.971 54.840 0.001 0.000 0.798 159 L CB -0.908 41.144 42.059 -0.013 0.000 0.922 159 L HN 0.639 nan 8.230 nan 0.000 0.445 160 I N -0.039 120.523 120.570 -0.014 0.000 3.684 160 I HA -0.025 4.155 4.170 0.017 0.000 0.304 160 I C 0.705 176.815 176.117 -0.013 0.000 1.278 160 I CA 0.390 61.674 61.300 -0.027 0.000 1.272 160 I CB -0.452 37.537 38.000 -0.017 0.000 1.029 160 I HN 0.305 nan 8.210 nan 0.000 0.458 161 Q N 1.016 120.830 119.800 0.023 0.000 2.389 161 Q HA 0.236 4.586 4.340 0.017 0.000 0.244 161 Q C 0.543 176.591 176.000 0.080 0.000 1.056 161 Q CA -0.074 55.775 55.803 0.077 0.000 0.908 161 Q CB 0.792 29.595 28.738 0.107 0.000 1.273 161 Q HN 0.218 nan 8.270 nan 0.000 0.471 162 R N 0.740 121.224 120.500 -0.027 0.000 2.472 162 R HA 0.240 4.590 4.340 0.017 0.000 0.279 162 R C -0.273 175.861 176.300 -0.276 0.000 0.953 162 R CA -0.051 55.890 56.100 -0.266 0.000 1.088 162 R CB 0.644 30.740 30.300 -0.340 0.000 1.197 162 R HN 0.456 nan 8.270 nan 0.000 0.536 163 c N -0.064 118.557 118.600 0.035 0.000 2.529 163 c HA 0.706 5.286 4.570 0.017 0.000 0.329 163 c C 0.736 175.136 174.090 0.517 0.000 1.194 163 c CA -0.775 55.516 56.329 -0.062 0.000 1.779 163 c CB 1.640 43.761 42.510 -0.648 0.000 2.322 163 c HN 0.467 nan 8.230 nan 0.000 0.500 164 G N 0.742 109.828 108.800 0.477 0.000 2.388 164 G HA2 0.734 4.704 3.960 0.017 0.000 0.330 164 G HA3 0.734 4.704 3.960 0.017 0.000 0.330 164 G C -0.845 174.418 174.900 0.605 0.000 1.142 164 G CA -0.049 45.274 45.100 0.371 0.000 0.908 164 G HN 1.204 nan 8.290 nan 0.000 0.473 165 A N 1.345 124.380 122.820 0.359 0.000 2.479 165 A HA 0.838 5.168 4.320 0.017 0.000 0.296 165 A C -1.139 176.658 177.584 0.356 0.000 1.121 165 A CA -0.736 51.534 52.037 0.389 0.000 0.743 165 A CB 1.669 20.746 19.000 0.128 0.000 1.323 165 A HN 0.996 nan 8.150 nan 0.000 0.415 166 I N 0.631 121.468 120.570 0.445 0.000 2.646 166 I HA 0.670 4.850 4.170 0.017 0.000 0.299 166 I C -0.888 175.509 176.117 0.466 0.000 1.036 166 I CA -0.463 61.084 61.300 0.413 0.000 1.074 166 I CB 1.877 40.111 38.000 0.390 0.000 1.258 166 I HN 1.023 nan 8.210 nan 0.000 0.430 167 H N 5.645 124.810 119.070 0.159 0.000 2.933 167 H HA 0.349 4.915 4.556 0.017 0.000 0.310 167 H C -0.206 175.107 175.328 -0.024 0.000 1.351 167 H CA -0.683 55.350 56.048 -0.026 0.000 1.137 167 H CB 0.927 30.366 29.762 -0.538 0.000 1.853 167 H HN 0.713 nan 8.280 nan 0.000 0.539 168 R N 0.903 121.116 120.500 -0.478 0.000 2.139 168 R HA -0.130 4.220 4.340 0.017 0.000 0.243 168 R C 0.004 176.059 176.300 -0.408 0.000 1.145 168 R CA 2.306 58.163 56.100 -0.404 0.000 0.976 168 R CB -0.633 29.453 30.300 -0.357 0.000 0.866 168 R HN 0.635 nan 8.270 nan 0.000 0.449 169 N N 0.085 118.369 118.700 -0.694 0.000 2.398 169 N HA 0.176 4.926 4.740 0.017 0.000 0.188 169 N C 0.258 175.776 175.510 0.014 0.000 1.122 169 N CA 0.123 53.038 53.050 -0.224 0.000 0.866 169 N CB 1.063 39.508 38.487 -0.069 0.000 0.970 169 N HN 0.541 nan 8.380 nan 0.000 0.462 170 G N 0.271 109.119 108.800 0.080 0.000 2.280 170 G HA2 -0.084 3.886 3.960 0.017 0.000 0.277 170 G HA3 -0.084 3.886 3.960 0.017 0.000 0.277 170 G C -1.410 173.598 174.900 0.180 0.000 1.288 170 G CA -1.003 44.155 45.100 0.097 0.000 1.075 170 G HN -0.014 nan 8.290 nan 0.000 0.480 171 L N 0.520 121.788 121.223 0.075 0.000 2.375 171 L HA 0.742 5.092 4.340 0.017 0.000 0.271 171 L C 0.351 177.225 176.870 0.007 0.000 1.107 171 L CA -0.366 54.496 54.840 0.037 0.000 0.806 171 L CB 1.605 43.607 42.059 -0.096 0.000 1.146 171 L HN 0.794 nan 8.230 nan 0.000 0.447 172 Q N 1.578 121.375 119.800 -0.005 0.000 2.340 172 Q HA 0.657 5.007 4.340 0.017 0.000 0.276 172 Q C -1.347 174.562 176.000 -0.152 0.000 1.048 172 Q CA -0.470 55.281 55.803 -0.086 0.000 0.832 172 Q CB 2.296 31.006 28.738 -0.046 0.000 1.373 172 Q HN 0.720 nan 8.270 nan 0.000 0.409 173 A N 1.932 124.666 122.820 -0.143 0.000 2.302 173 A HA 0.804 5.134 4.320 0.017 0.000 0.285 173 A C -0.543 177.041 177.584 0.000 0.000 1.105 173 A CA 0.039 52.092 52.037 0.026 0.000 0.816 173 A CB 1.305 20.428 19.000 0.206 0.000 1.067 173 A HN 0.618 nan 8.150 nan 0.000 0.489 174 S N 0.181 115.980 115.700 0.165 0.000 2.550 174 S HA 0.554 5.034 4.470 0.017 0.000 0.270 174 S C -0.349 174.429 174.600 0.296 0.000 1.145 174 S CA -0.463 57.807 58.200 0.118 0.000 0.852 174 S CB 1.303 64.468 63.200 -0.058 0.000 1.119 174 S HN 0.897 nan 8.310 nan 0.000 0.465 175 S N 1.960 117.780 115.700 0.200 0.000 2.560 175 S HA 0.083 4.563 4.470 0.017 0.000 0.284 175 S C 1.382 176.165 174.600 0.305 0.000 1.327 175 S CA -0.440 57.865 58.200 0.174 0.000 1.055 175 S CB 0.146 63.409 63.200 0.106 0.000 0.868 175 S HN 0.805 nan 8.310 nan 0.000 0.506 176 c N 2.497 121.173 118.600 0.127 0.000 2.419 176 c HA -0.071 4.509 4.570 0.017 0.000 0.281 176 c C 2.161 176.335 174.090 0.140 0.000 1.336 176 c CA 0.389 56.727 56.329 0.016 0.000 1.770 176 c CB -1.433 40.990 42.510 -0.144 0.000 1.929 176 c HN 0.896 nan 8.230 nan 0.000 0.509 177 E N 0.470 120.763 120.200 0.154 0.000 2.427 177 E HA 0.011 4.371 4.350 0.017 0.000 0.196 177 E C 0.636 177.376 176.600 0.234 0.000 1.028 177 E CA 0.098 56.591 56.400 0.154 0.000 0.864 177 E CB -0.082 29.674 29.700 0.094 0.000 0.813 177 E HN 0.376 nan 8.360 nan 0.000 0.514 178 V N 1.905 122.019 119.914 0.334 0.000 2.599 178 V HA 0.102 4.232 4.120 0.017 0.000 0.300 178 V C 0.479 176.815 176.094 0.403 0.000 1.034 178 V CA -0.153 62.329 62.300 0.303 0.000 1.115 178 V CB 0.649 32.609 31.823 0.228 0.000 0.934 178 V HN 0.223 nan 8.190 nan 0.000 0.485 179 A N 7.409 130.375 122.820 0.243 0.000 2.354 179 A HA 0.701 5.031 4.320 0.017 0.000 0.281 179 A C -0.444 177.230 177.584 0.150 0.000 1.174 179 A CA -0.173 52.017 52.037 0.256 0.000 0.828 179 A CB -0.115 18.984 19.000 0.166 0.000 1.099 179 A HN 0.777 nan 8.150 nan 0.000 0.516 180 L N 1.663 122.991 121.223 0.175 0.000 2.359 180 L HA 0.382 4.732 4.340 0.017 0.000 0.256 180 L C 0.178 177.115 176.870 0.112 0.000 1.026 180 L CA -0.899 53.875 54.840 -0.110 0.000 0.828 180 L CB 1.893 43.520 42.059 -0.720 0.000 1.406 180 L HN 0.772 nan 8.230 nan 0.000 0.413 181 Q N 0.254 120.011 119.800 -0.072 0.000 2.492 181 Q HA 0.236 4.586 4.340 0.017 0.000 0.238 181 Q C -1.365 174.800 176.000 0.275 0.000 1.045 181 Q CA 0.366 56.127 55.803 -0.070 0.000 0.934 181 Q CB 0.910 29.343 28.738 -0.507 0.000 1.276 181 Q HN 0.509 nan 8.270 nan 0.000 0.521 182 W N -0.521 120.935 121.300 0.259 0.000 3.047 182 W HA 0.742 5.411 4.660 0.015 0.000 0.341 182 W C -1.866 174.826 176.519 0.287 0.000 1.225 182 W CA -0.921 56.637 57.345 0.355 0.000 1.150 182 W CB 0.681 30.298 29.460 0.263 0.000 1.470 182 W HN 0.329 nan 8.180 nan 0.000 0.578 183 I N 2.776 123.540 120.570 0.323 0.000 2.447 183 I HA 0.377 4.557 4.170 0.017 0.000 0.287 183 I C -0.664 175.548 176.117 0.158 0.000 1.023 183 I CA -0.604 60.686 61.300 -0.018 0.000 1.083 183 I CB 1.343 39.222 38.000 -0.201 0.000 1.245 183 I HN 0.471 nan 8.210 nan 0.000 0.434 184 c N 4.866 123.545 118.600 0.132 0.000 2.365 184 c HA 0.602 5.182 4.570 0.017 0.000 0.349 184 c C 0.128 174.257 174.090 0.065 0.000 1.191 184 c CA -0.618 55.816 56.329 0.175 0.000 2.114 184 c CB 1.461 44.141 42.510 0.283 0.000 2.367 184 c HN 0.713 nan 8.230 nan 0.000 0.530 185 K N 1.889 122.237 120.400 -0.086 0.000 2.468 185 K HA 0.581 4.911 4.320 0.017 0.000 0.252 185 K C -1.241 175.119 176.600 -0.400 0.000 0.932 185 K CA -0.396 55.733 56.287 -0.263 0.000 0.794 185 K CB 1.175 33.440 32.500 -0.393 0.000 1.241 185 K HN 0.879 nan 8.250 nan 0.000 0.428 186 K N 1.392 121.639 120.400 -0.255 0.000 2.469 186 K HA 0.420 4.750 4.320 0.017 0.000 0.254 186 K C -1.338 175.142 176.600 -0.199 0.000 0.939 186 K CA -0.984 55.180 56.287 -0.205 0.000 0.812 186 K CB 2.044 34.455 32.500 -0.149 0.000 1.301 186 K HN 0.192 nan 8.250 nan 0.000 0.433 187 V N 2.776 122.619 119.914 -0.117 0.000 2.546 187 V HA 0.687 4.817 4.120 0.017 0.000 0.284 187 V C 0.809 176.889 176.094 -0.024 0.000 1.050 187 V CA 0.579 62.855 62.300 -0.040 0.000 0.981 187 V CB -0.064 31.763 31.823 0.008 0.000 0.990 187 V HN 1.049 nan 8.190 nan 0.000 0.474 188 L N 0.000 121.231 121.223 0.013 0.000 2.949 188 L HA 0.000 4.350 4.340 0.017 0.000 0.249 188 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 188 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502