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 1avz_1_B DATA FIRST_RESID 71 DATA SEQUENCE TPQVPLRPMT YKAAVDLSHF LKEKGGLEGL IHSQRRQDIL DLWIYHTQGY DATA SEQUENCE FPDWQNYTPG PGVRYPLTFG WCYKLVPVXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXEV LEWRFDSRLA FHHVARELHP EYF 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 71 T HA 0.000 nan 4.350 nan 0.000 0.228 71 T C 0.000 174.683 174.700 -0.028 0.000 1.109 71 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 71 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 72 P HA 0.322 nan 4.420 nan 0.000 0.272 72 P C -0.577 176.699 177.300 -0.041 0.000 1.254 72 P CA -0.713 62.369 63.100 -0.029 0.000 0.795 72 P CB 0.532 32.214 31.700 -0.031 0.000 1.022 73 Q N 1.253 121.029 119.800 -0.040 0.000 2.340 73 Q HA 0.278 4.618 4.340 -0.000 0.000 0.259 73 Q C -0.473 175.454 176.000 -0.121 0.000 0.964 73 Q CA -0.729 55.032 55.803 -0.070 0.000 0.900 73 Q CB 1.224 29.944 28.738 -0.031 0.000 1.228 73 Q HN 0.438 nan 8.270 nan 0.000 0.449 74 V N 3.039 122.858 119.914 -0.160 0.000 3.061 74 V HA 0.176 4.296 4.120 -0.000 0.000 0.306 74 V C -2.168 173.821 176.094 -0.176 0.000 1.118 74 V CA -1.128 61.073 62.300 -0.166 0.000 1.231 74 V CB -0.599 31.107 31.823 -0.195 0.000 0.956 74 V HN 0.666 nan 8.190 nan 0.000 0.499 75 P HA 0.135 nan 4.420 nan 0.000 0.270 75 P C -0.453 176.799 177.300 -0.079 0.000 1.216 75 P CA -0.113 62.939 63.100 -0.080 0.000 0.788 75 P CB 0.211 31.872 31.700 -0.064 0.000 0.883 76 L N 2.255 123.482 121.223 0.008 0.000 2.399 76 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 76 L C 0.831 177.729 176.870 0.047 0.000 1.114 76 L CA 0.488 55.383 54.840 0.092 0.000 0.804 76 L CB 0.308 42.505 42.059 0.230 0.000 1.146 76 L HN 0.476 nan 8.230 nan 0.000 0.451 77 R N 1.756 122.306 120.500 0.083 0.000 2.604 77 R HA 0.523 4.863 4.340 -0.000 0.000 0.261 77 R C -3.006 173.427 176.300 0.222 0.000 1.080 77 R CA -1.570 54.579 56.100 0.081 0.000 0.917 77 R CB 1.029 31.319 30.300 -0.017 0.000 1.252 77 R HN 0.260 nan 8.270 nan 0.000 0.456 78 P HA 0.054 nan 4.420 nan 0.000 0.275 78 P C -0.665 176.768 177.300 0.223 0.000 1.228 78 P CA -0.576 62.656 63.100 0.220 0.000 0.786 78 P CB 0.775 32.546 31.700 0.118 0.000 0.927 79 M N 2.997 122.649 119.600 0.087 0.000 2.248 79 M HA 0.265 4.745 4.480 -0.000 0.000 0.337 79 M C -0.176 176.020 176.300 -0.174 0.000 1.121 79 M CA 0.932 56.026 55.300 -0.343 0.000 1.155 79 M CB -0.154 32.166 32.600 -0.466 0.000 1.514 79 M HN 0.542 nan 8.290 nan 0.000 0.452 80 T N 1.840 116.233 114.554 -0.268 0.000 2.896 80 T HA 0.331 4.681 4.350 -0.000 0.000 0.297 80 T C 0.399 175.031 174.700 -0.112 0.000 1.108 80 T CA -0.650 61.397 62.100 -0.089 0.000 1.004 80 T CB 0.525 69.377 68.868 -0.027 0.000 1.159 80 T HN 0.725 nan 8.240 nan 0.000 0.499 81 Y N 2.770 122.998 120.300 -0.120 0.000 2.014 81 Y HA -0.276 4.274 4.550 -0.000 0.000 0.272 81 Y C 2.606 178.379 175.900 -0.212 0.000 1.164 81 Y CA 2.734 60.727 58.100 -0.178 0.000 1.114 81 Y CB -0.306 38.046 38.460 -0.180 0.000 0.961 81 Y HN 0.841 nan 8.280 nan 0.000 0.489 82 K N 0.001 120.424 120.400 0.039 0.000 2.103 82 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 82 K C 2.216 178.710 176.600 -0.178 0.000 1.048 82 K CA 1.554 57.807 56.287 -0.056 0.000 0.930 82 K CB -0.791 31.728 32.500 0.033 0.000 0.716 82 K HN 0.339 nan 8.250 nan 0.000 0.444 83 A N 1.765 124.463 122.820 -0.203 0.000 1.930 83 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 83 A C 2.511 179.857 177.584 -0.397 0.000 1.175 83 A CA 1.539 53.399 52.037 -0.294 0.000 0.627 83 A CB -0.722 18.004 19.000 -0.457 0.000 0.815 83 A HN 0.479 nan 8.150 nan 0.000 0.443 84 A N -0.436 122.127 122.820 -0.429 0.000 1.877 84 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 84 A C 2.238 179.663 177.584 -0.265 0.000 1.186 84 A CA 1.792 53.620 52.037 -0.348 0.000 0.620 84 A CB -0.955 17.871 19.000 -0.289 0.000 0.822 84 A HN 0.362 nan 8.150 nan 0.000 0.443 85 V N 0.868 120.506 119.914 -0.459 0.000 2.237 85 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 85 V C 2.223 178.055 176.094 -0.437 0.000 1.046 85 V CA 2.327 64.298 62.300 -0.548 0.000 1.007 85 V CB -0.977 30.463 31.823 -0.638 0.000 0.638 85 V HN 0.506 nan 8.190 nan 0.000 0.445 86 D N 0.021 120.274 120.400 -0.245 0.000 2.133 86 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 86 D C 1.939 178.260 176.300 0.035 0.000 0.997 86 D CA 1.294 55.252 54.000 -0.071 0.000 0.840 86 D CB -0.398 40.377 40.800 -0.042 0.000 0.947 86 D HN 0.342 nan 8.370 nan 0.000 0.452 87 L N 0.655 121.889 121.223 0.020 0.000 2.093 87 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 87 L C 2.126 179.220 176.870 0.372 0.000 1.085 87 L CA 1.488 56.446 54.840 0.197 0.000 0.755 87 L CB -0.520 41.579 42.059 0.066 0.000 0.904 87 L HN -0.151 nan 8.230 nan 0.000 0.435 88 S N -1.191 114.647 115.700 0.230 0.000 2.345 88 S HA -0.195 4.275 4.470 -0.000 0.000 0.220 88 S C 1.805 176.621 174.600 0.360 0.000 1.031 88 S CA 1.419 59.768 58.200 0.248 0.000 0.996 88 S CB -0.644 62.481 63.200 -0.124 0.000 0.882 88 S HN 0.659 nan 8.310 nan 0.000 0.445 89 H N -0.613 118.618 119.070 0.268 0.000 2.422 89 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 89 H C 1.968 177.444 175.328 0.247 0.000 1.098 89 H CA 1.435 57.621 56.048 0.229 0.000 1.315 89 H CB -0.160 29.696 29.762 0.157 0.000 1.382 89 H HN 0.337 nan 8.280 nan 0.000 0.523 90 F N 1.418 121.513 119.950 0.243 0.000 2.102 90 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 90 F C 1.837 177.765 175.800 0.213 0.000 1.105 90 F CA 1.282 59.397 58.000 0.192 0.000 1.239 90 F CB -0.451 38.646 39.000 0.161 0.000 0.991 90 F HN 0.006 nan 8.300 nan 0.000 0.474 91 L N -0.154 121.152 121.223 0.138 0.000 2.478 91 L HA -0.078 4.262 4.340 -0.000 0.000 0.223 91 L C 2.152 179.073 176.870 0.085 0.000 1.140 91 L CA 0.824 55.674 54.840 0.016 0.000 0.842 91 L CB -0.618 41.558 42.059 0.196 0.000 0.953 91 L HN 0.092 nan 8.230 nan 0.000 0.452 92 K N 0.912 121.410 120.400 0.165 0.000 2.128 92 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 92 K C 1.835 178.399 176.600 -0.060 0.000 1.050 92 K CA 1.137 57.443 56.287 0.032 0.000 0.966 92 K CB 0.087 32.492 32.500 -0.159 0.000 0.759 92 K HN 0.173 nan 8.250 nan 0.000 0.454 93 E N 0.384 120.573 120.200 -0.018 0.000 2.077 93 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 93 E C 1.849 178.412 176.600 -0.061 0.000 0.989 93 E CA 1.298 57.684 56.400 -0.024 0.000 0.800 93 E CB -0.044 29.692 29.700 0.059 0.000 0.746 93 E HN 0.229 nan 8.360 nan 0.000 0.452 94 K N 0.259 120.579 120.400 -0.132 0.000 2.097 94 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 94 K C 0.525 177.062 176.600 -0.105 0.000 1.050 94 K CA 0.849 57.038 56.287 -0.164 0.000 0.938 94 K CB -0.044 32.253 32.500 -0.338 0.000 0.718 94 K HN 0.205 nan 8.250 nan 0.000 0.442 95 G N -1.376 107.375 108.800 -0.081 0.000 2.750 95 G HA2 0.010 3.970 3.960 -0.000 0.000 0.686 95 G HA3 0.010 3.970 3.960 -0.000 0.000 0.686 95 G C 0.403 175.268 174.900 -0.059 0.000 1.395 95 G CA -0.161 44.909 45.100 -0.051 0.000 0.918 95 G HN 0.660 nan 8.290 nan 0.000 0.594 96 G N -0.415 108.365 108.800 -0.033 0.000 3.031 96 G HA2 0.033 3.993 3.960 -0.000 0.000 0.198 96 G HA3 0.033 3.993 3.960 -0.000 0.000 0.198 96 G C 1.416 176.290 174.900 -0.044 0.000 1.242 96 G CA 0.831 45.901 45.100 -0.050 0.000 0.878 96 G HN 2.067 nan 8.290 nan 0.000 0.493 97 L N 2.252 123.421 121.223 -0.090 0.000 2.201 97 L HA 0.400 4.739 4.340 -0.000 0.000 0.212 97 L C 1.099 177.986 176.870 0.028 0.000 1.105 97 L CA 2.083 56.818 54.840 -0.174 0.000 0.775 97 L CB -0.306 41.509 42.059 -0.406 0.000 0.913 97 L HN 0.471 nan 8.230 nan 0.000 0.440 98 E N -0.305 119.976 120.200 0.135 0.000 2.265 98 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 98 E C 1.104 177.812 176.600 0.180 0.000 1.067 98 E CA 0.639 57.190 56.400 0.251 0.000 0.900 98 E CB -0.056 29.768 29.700 0.208 0.000 1.017 98 E HN 0.377 nan 8.360 nan 0.000 0.431 99 G N 3.607 112.539 108.800 0.221 0.000 2.241 99 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 99 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 99 G C 0.072 175.073 174.900 0.169 0.000 0.998 99 G CA 0.039 45.235 45.100 0.161 0.000 0.621 99 G HN 0.614 nan 8.290 nan 0.000 0.519 100 L N 1.963 123.318 121.223 0.219 0.000 2.525 100 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 100 L C 0.755 177.801 176.870 0.294 0.000 1.218 100 L CA -0.222 54.763 54.840 0.242 0.000 0.878 100 L CB 0.253 42.471 42.059 0.265 0.000 1.127 100 L HN 0.231 nan 8.230 nan 0.000 0.492 101 I N 4.682 125.361 120.570 0.182 0.000 2.556 101 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 101 I C 0.589 176.760 176.117 0.090 0.000 1.114 101 I CA 0.180 61.541 61.300 0.101 0.000 1.418 101 I CB 0.035 38.062 38.000 0.046 0.000 1.394 101 I HN 0.494 nan 8.210 nan 0.000 0.552 102 H N 5.452 124.387 119.070 -0.225 0.000 2.629 102 H HA 0.544 5.100 4.556 -0.000 0.000 0.357 102 H C -0.417 174.766 175.328 -0.242 0.000 1.121 102 H CA 0.166 55.913 56.048 -0.502 0.000 1.406 102 H CB 1.097 30.349 29.762 -0.850 0.000 1.456 102 H HN 0.782 nan 8.280 nan 0.000 0.579 103 S N 4.074 119.256 115.700 -0.864 0.000 2.542 103 S HA 0.054 4.524 4.470 -0.000 0.000 0.276 103 S C 0.449 174.719 174.600 -0.550 0.000 1.148 103 S CA -0.988 56.908 58.200 -0.505 0.000 0.886 103 S CB 2.105 65.194 63.200 -0.184 0.000 1.109 103 S HN 0.681 nan 8.310 nan 0.000 0.458 104 Q N 1.120 120.739 119.800 -0.302 0.000 2.152 104 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 104 Q C 2.029 177.980 176.000 -0.081 0.000 0.985 104 Q CA 2.034 57.750 55.803 -0.145 0.000 0.863 104 Q CB -0.360 28.343 28.738 -0.058 0.000 0.904 104 Q HN 0.811 nan 8.270 nan 0.000 0.422 105 R N 0.942 121.399 120.500 -0.073 0.000 2.120 105 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 105 R C 1.892 178.192 176.300 -0.001 0.000 1.123 105 R CA 1.537 57.619 56.100 -0.031 0.000 0.975 105 R CB -0.123 30.159 30.300 -0.029 0.000 0.866 105 R HN 0.149 nan 8.270 nan 0.000 0.446 106 R N -0.656 119.853 120.500 0.015 0.000 2.075 106 R HA 0.021 4.361 4.340 -0.000 0.000 0.220 106 R C 2.344 178.762 176.300 0.198 0.000 1.118 106 R CA 1.204 57.373 56.100 0.115 0.000 0.986 106 R CB -0.353 30.087 30.300 0.233 0.000 0.884 106 R HN 0.355 nan 8.270 nan 0.000 0.439 107 Q N 1.158 121.124 119.800 0.278 0.000 2.112 107 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 107 Q C 0.898 176.963 176.000 0.107 0.000 0.987 107 Q CA 2.162 58.177 55.803 0.353 0.000 0.858 107 Q CB 0.037 28.958 28.738 0.304 0.000 0.905 107 Q HN 0.200 nan 8.270 nan 0.000 0.420 108 D N -0.084 120.341 120.400 0.041 0.000 2.144 108 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 108 D C 1.718 178.029 176.300 0.018 0.000 0.978 108 D CA 0.971 54.965 54.000 -0.010 0.000 0.833 108 D CB -0.029 40.757 40.800 -0.022 0.000 0.961 108 D HN 0.363 nan 8.370 nan 0.000 0.470 109 I N 0.247 120.844 120.570 0.046 0.000 2.439 109 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 109 I C 2.302 178.498 176.117 0.132 0.000 1.139 109 I CA 0.323 61.669 61.300 0.076 0.000 1.438 109 I CB 0.019 38.042 38.000 0.038 0.000 1.085 109 I HN 0.048 nan 8.210 nan 0.000 0.427 110 L N 0.840 122.119 121.223 0.093 0.000 1.937 110 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 110 L C 2.100 179.086 176.870 0.194 0.000 1.077 110 L CA 2.009 56.934 54.840 0.142 0.000 0.758 110 L CB -0.483 41.585 42.059 0.016 0.000 0.888 110 L HN 0.189 nan 8.230 nan 0.000 0.433 111 D N -0.158 120.256 120.400 0.023 0.000 2.248 111 D HA -0.291 4.349 4.640 -0.000 0.000 0.191 111 D C 2.112 178.488 176.300 0.126 0.000 1.013 111 D CA 1.708 55.694 54.000 -0.023 0.000 0.883 111 D CB -0.305 40.350 40.800 -0.242 0.000 0.915 111 D HN 0.311 nan 8.370 nan 0.000 0.448 112 L N -1.418 119.879 121.223 0.123 0.000 2.131 112 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 112 L C 2.175 179.263 176.870 0.364 0.000 1.087 112 L CA 0.523 55.473 54.840 0.183 0.000 0.767 112 L CB -0.290 41.865 42.059 0.161 0.000 0.917 112 L HN 0.217 nan 8.230 nan 0.000 0.441 113 W N 0.932 122.354 121.300 0.205 0.000 2.381 113 W HA -0.185 4.475 4.660 -0.000 0.000 0.301 113 W C 2.284 178.937 176.519 0.223 0.000 1.205 113 W CA 1.078 58.554 57.345 0.218 0.000 1.285 113 W CB 0.011 29.558 29.460 0.146 0.000 1.133 113 W HN -0.051 nan 8.180 nan 0.000 0.521 114 I N -0.066 120.618 120.570 0.191 0.000 2.202 114 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 114 I C 2.292 178.444 176.117 0.059 0.000 1.091 114 I CA 1.569 62.907 61.300 0.063 0.000 1.368 114 I CB -2.034 36.169 38.000 0.338 0.000 1.058 114 I HN 0.114 nan 8.210 nan 0.000 0.410 115 Y N 1.671 121.988 120.300 0.028 0.000 2.165 115 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 115 Y C 2.902 178.709 175.900 -0.156 0.000 1.155 115 Y CA 1.921 59.978 58.100 -0.073 0.000 1.164 115 Y CB -0.465 37.917 38.460 -0.129 0.000 0.978 115 Y HN 0.218 nan 8.280 nan 0.000 0.513 116 H N -0.446 118.538 119.070 -0.142 0.000 2.299 116 H HA -0.113 4.443 4.556 -0.000 0.000 0.302 116 H C 2.435 177.587 175.328 -0.293 0.000 1.078 116 H CA 2.423 58.318 56.048 -0.256 0.000 1.323 116 H CB -0.817 28.921 29.762 -0.040 0.000 1.381 116 H HN 0.550 nan 8.280 nan 0.000 0.498 117 T N -0.356 114.086 114.554 -0.186 0.000 2.668 117 T HA -0.110 4.240 4.350 -0.000 0.000 0.262 117 T C 1.822 176.350 174.700 -0.287 0.000 1.045 117 T CA 1.037 62.970 62.100 -0.278 0.000 1.152 117 T CB -0.060 68.517 68.868 -0.486 0.000 0.864 117 T HN 0.229 nan 8.240 nan 0.000 0.419 118 Q N 0.979 120.590 119.800 -0.315 0.000 2.204 118 Q HA 0.280 4.620 4.340 -0.000 0.000 0.198 118 Q C 2.180 177.857 176.000 -0.539 0.000 0.946 118 Q CA 1.130 56.697 55.803 -0.394 0.000 0.859 118 Q CB -0.306 28.232 28.738 -0.333 0.000 0.946 118 Q HN 0.834 nan 8.270 nan 0.000 0.474 119 G N 0.081 108.611 108.800 -0.450 0.000 2.179 119 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 119 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 119 G C -0.509 174.249 174.900 -0.236 0.000 0.990 119 G CA -0.284 44.571 45.100 -0.409 0.000 0.646 119 G HN 0.210 nan 8.290 nan 0.000 0.517 120 Y N 0.573 120.889 120.300 0.027 0.000 2.605 120 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 120 Y C 1.041 177.125 175.900 0.308 0.000 1.111 120 Y CA -1.021 57.127 58.100 0.079 0.000 1.422 120 Y CB -0.172 38.183 38.460 -0.175 0.000 1.193 120 Y HN 0.209 nan 8.280 nan 0.000 0.526 121 F N 6.953 127.102 119.950 0.333 0.000 2.604 121 F HA 0.073 4.600 4.527 -0.000 0.000 0.393 121 F C -1.699 174.288 175.800 0.312 0.000 1.043 121 F CA -2.139 56.025 58.000 0.272 0.000 1.227 121 F CB 0.512 39.617 39.000 0.175 0.000 1.016 121 F HN 0.396 nan 8.300 nan 0.000 0.556 122 P HA -0.017 nan 4.420 nan 0.000 0.251 122 P C -0.985 176.148 177.300 -0.279 0.000 1.624 122 P CA 0.650 63.553 63.100 -0.328 0.000 0.907 122 P CB -0.378 30.968 31.700 -0.590 0.000 1.867 123 D N -1.848 118.576 120.400 0.040 0.000 2.760 123 D HA 0.010 4.650 4.640 -0.000 0.000 0.314 123 D C 0.486 176.846 176.300 0.101 0.000 1.464 123 D CA -0.590 53.451 54.000 0.069 0.000 0.797 123 D CB -0.760 40.227 40.800 0.312 0.000 1.149 123 D HN 0.341 nan 8.370 nan 0.000 0.455 124 W N -0.273 120.992 121.300 -0.059 0.000 2.904 124 W HA 0.270 4.930 4.660 -0.000 0.000 0.265 124 W C 0.487 176.855 176.519 -0.250 0.000 1.138 124 W CA -0.287 56.990 57.345 -0.114 0.000 1.455 124 W CB -0.017 29.364 29.460 -0.132 0.000 0.924 124 W HN -0.004 nan 8.180 nan 0.000 0.619 125 Q N 2.766 121.893 119.800 -1.123 0.000 3.179 125 Q HA 0.125 4.465 4.340 -0.000 0.000 0.328 125 Q C -1.187 174.375 176.000 -0.730 0.000 1.336 125 Q CA 0.097 55.191 55.803 -1.183 0.000 0.939 125 Q CB -0.817 26.982 28.738 -1.566 0.000 1.658 125 Q HN 0.214 nan 8.270 nan 0.000 0.486 126 N N 0.957 119.342 118.700 -0.525 0.000 2.424 126 N HA 0.262 5.002 4.740 -0.000 0.000 0.271 126 N C -1.459 173.812 175.510 -0.398 0.000 0.985 126 N CA -0.434 52.395 53.050 -0.369 0.000 0.921 126 N CB 0.922 39.279 38.487 -0.217 0.000 1.149 126 N HN 0.196 nan 8.380 nan 0.000 0.492 127 Y N -0.194 120.089 120.300 -0.029 0.000 2.436 127 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 127 Y C 1.538 177.360 175.900 -0.131 0.000 1.318 127 Y CA -0.904 57.192 58.100 -0.007 0.000 1.493 127 Y CB 0.475 38.914 38.460 -0.035 0.000 1.547 127 Y HN 0.353 nan 8.280 nan 0.000 0.549 128 T N -0.492 114.098 114.554 0.061 0.000 2.881 128 T HA 0.435 4.785 4.350 -0.000 0.000 0.278 128 T C -2.653 171.970 174.700 -0.128 0.000 0.982 128 T CA -2.059 59.957 62.100 -0.141 0.000 0.989 128 T CB 1.072 69.956 68.868 0.025 0.000 1.058 128 T HN 0.332 nan 8.240 nan 0.000 0.529 129 P HA 0.313 nan 4.420 nan 0.000 0.280 129 P C 0.529 177.824 177.300 -0.008 0.000 1.244 129 P CA -0.235 62.818 63.100 -0.079 0.000 0.784 129 P CB 0.863 32.532 31.700 -0.053 0.000 0.913 130 G N 4.268 113.054 108.800 -0.024 0.000 2.486 130 G HA2 0.323 4.283 3.960 -0.000 0.000 0.272 130 G HA3 0.323 4.283 3.960 -0.000 0.000 0.272 130 G C -1.893 173.021 174.900 0.023 0.000 1.426 130 G CA -0.719 44.371 45.100 -0.017 0.000 1.058 130 G HN 0.474 nan 8.290 nan 0.000 0.531 131 P HA 0.529 nan 4.420 nan 0.000 0.276 131 P C 0.370 177.653 177.300 -0.029 0.000 1.244 131 P CA 0.822 63.911 63.100 -0.019 0.000 0.801 131 P CB 1.355 33.049 31.700 -0.011 0.000 1.006 132 G N 0.033 108.796 108.800 -0.062 0.000 2.460 132 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.207 132 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.207 132 G C -0.965 173.844 174.900 -0.152 0.000 1.170 132 G CA -0.299 44.754 45.100 -0.078 0.000 1.151 132 G HN 0.518 nan 8.290 nan 0.000 0.575 133 V N 1.016 120.802 119.914 -0.214 0.000 2.583 133 V HA 0.637 4.757 4.120 -0.000 0.000 0.287 133 V C 0.583 176.335 176.094 -0.571 0.000 1.051 133 V CA -0.061 62.001 62.300 -0.397 0.000 1.010 133 V CB 1.315 32.840 31.823 -0.498 0.000 0.988 133 V HN 0.642 nan 8.190 nan 0.000 0.478 134 R N 3.499 123.717 120.500 -0.471 0.000 2.233 134 R HA 0.440 4.780 4.340 -0.000 0.000 0.334 134 R C -1.161 175.049 176.300 -0.150 0.000 1.037 134 R CA -0.367 55.545 56.100 -0.314 0.000 0.920 134 R CB 0.142 30.250 30.300 -0.320 0.000 1.137 134 R HN 0.577 nan 8.270 nan 0.000 0.492 135 Y N 4.166 124.597 120.300 0.219 0.000 2.304 135 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 135 Y C -1.642 174.477 175.900 0.364 0.000 1.123 135 Y CA -2.867 55.401 58.100 0.281 0.000 1.218 135 Y CB 0.497 39.098 38.460 0.235 0.000 1.207 135 Y HN 0.465 nan 8.280 nan 0.000 0.495 136 P HA 0.063 nan 4.420 nan 0.000 0.271 136 P C 0.316 177.833 177.300 0.362 0.000 1.216 136 P CA 0.078 63.416 63.100 0.397 0.000 0.776 136 P CB 1.273 33.321 31.700 0.581 0.000 0.881 137 L N 1.174 122.554 121.223 0.262 0.000 2.270 137 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 137 L C 1.120 178.319 176.870 0.549 0.000 1.104 137 L CA 1.143 56.271 54.840 0.480 0.000 0.804 137 L CB -0.684 41.550 42.059 0.291 0.000 0.937 137 L HN 0.348 nan 8.230 nan 0.000 0.450 138 T N 1.867 116.639 114.554 0.364 0.000 2.738 138 T HA 0.094 4.444 4.350 -0.000 0.000 0.294 138 T C -0.149 174.719 174.700 0.279 0.000 0.914 138 T CA -0.269 62.033 62.100 0.336 0.000 1.052 138 T CB -0.187 68.857 68.868 0.293 0.000 0.897 138 T HN -0.086 nan 8.240 nan 0.000 0.522 139 F N 3.284 123.185 119.950 -0.082 0.000 2.602 139 F HA 0.396 4.923 4.527 -0.000 0.000 0.385 139 F C 1.345 177.091 175.800 -0.090 0.000 1.063 139 F CA 0.571 58.394 58.000 -0.295 0.000 1.233 139 F CB -0.294 38.428 39.000 -0.463 0.000 1.067 139 F HN 0.781 nan 8.300 nan 0.000 0.564 140 G N 4.891 113.478 108.800 -0.356 0.000 2.231 140 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 140 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 140 G C -0.197 174.497 174.900 -0.343 0.000 0.996 140 G CA -0.109 44.507 45.100 -0.807 0.000 0.645 140 G HN 0.774 nan 8.290 nan 0.000 0.498 141 W N 2.435 123.606 121.300 -0.215 0.000 2.317 141 W HA 0.499 5.159 4.660 -0.000 0.000 0.327 141 W C 0.285 176.794 176.519 -0.017 0.000 1.036 141 W CA -0.646 56.684 57.345 -0.024 0.000 1.419 141 W CB 0.635 30.207 29.460 0.187 0.000 1.253 141 W HN 0.121 nan 8.180 nan 0.000 0.392 142 C N 5.347 124.326 119.300 -0.536 0.000 2.399 142 C HA 0.060 4.520 4.460 -0.000 0.000 0.348 142 C C -0.095 174.285 174.990 -1.016 0.000 1.318 142 C CA 0.220 58.766 59.018 -0.786 0.000 1.621 142 C CB -2.367 24.748 27.740 -1.041 0.000 1.683 142 C HN 0.399 nan 8.230 nan 0.000 0.595 143 Y N 1.078 120.900 120.300 -0.798 0.000 2.446 143 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 143 Y C 0.401 176.394 175.900 0.154 0.000 0.984 143 Y CA -0.760 57.120 58.100 -0.366 0.000 1.058 143 Y CB 1.193 39.395 38.460 -0.429 0.000 1.220 143 Y HN 0.214 nan 8.280 nan 0.000 0.455 144 K N 1.931 122.549 120.400 0.363 0.000 2.378 144 K HA 0.816 5.136 4.320 -0.000 0.000 0.244 144 K C -1.800 174.811 176.600 0.018 0.000 1.039 144 K CA -0.985 55.471 56.287 0.282 0.000 0.863 144 K CB 1.978 34.623 32.500 0.240 0.000 1.326 144 K HN 0.561 nan 8.250 nan 0.000 0.460 145 L N 1.769 122.833 121.223 -0.265 0.000 2.305 145 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 145 L C -1.096 175.594 176.870 -0.300 0.000 1.013 145 L CA -1.232 53.329 54.840 -0.466 0.000 0.819 145 L CB 1.876 43.416 42.059 -0.864 0.000 1.227 145 L HN 0.373 nan 8.230 nan 0.000 0.417 146 V N 4.738 124.534 119.914 -0.196 0.000 2.448 146 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 146 V C -2.113 173.912 176.094 -0.115 0.000 1.025 146 V CA -1.735 60.488 62.300 -0.127 0.000 0.859 146 V CB 2.137 33.935 31.823 -0.042 0.000 0.988 146 V HN 0.574 nan 8.190 nan 0.000 0.431 147 P HA 0.278 nan 4.420 nan 0.000 0.276 147 P C -0.784 176.488 177.300 -0.047 0.000 1.264 147 P CA 0.335 63.386 63.100 -0.083 0.000 0.769 147 P CB 1.452 33.106 31.700 -0.077 0.000 0.840 180 V N 2.121 122.007 119.914 -0.046 0.000 2.439 180 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 180 V C 0.382 176.434 176.094 -0.071 0.000 1.040 180 V CA 0.063 62.334 62.300 -0.047 0.000 1.002 180 V CB -0.466 31.338 31.823 -0.031 0.000 1.000 180 V HN 0.399 nan 8.190 nan 0.000 0.477 181 L N 5.014 126.177 121.223 -0.100 0.000 2.331 181 L HA 0.825 5.165 4.340 -0.000 0.000 0.268 181 L C -0.052 176.731 176.870 -0.146 0.000 1.015 181 L CA -0.719 54.023 54.840 -0.165 0.000 0.807 181 L CB 2.006 43.881 42.059 -0.307 0.000 1.293 181 L HN 0.822 nan 8.230 nan 0.000 0.451 182 E N -0.662 119.434 120.200 -0.174 0.000 2.352 182 E HA 0.255 4.605 4.350 -0.000 0.000 0.280 182 E C -1.816 174.749 176.600 -0.058 0.000 0.930 182 E CA -0.874 55.476 56.400 -0.084 0.000 0.765 182 E CB 1.068 30.785 29.700 0.029 0.000 1.219 182 E HN 0.323 nan 8.360 nan 0.000 0.434 183 W N 2.324 123.650 121.300 0.044 0.000 2.251 183 W HA 0.208 4.868 4.660 0.000 0.000 0.327 183 W C 0.156 176.776 176.519 0.168 0.000 1.361 183 W CA 0.027 57.426 57.345 0.090 0.000 1.234 183 W CB 0.898 30.415 29.460 0.094 0.000 1.212 183 W HN 0.378 nan 8.180 nan 0.000 0.557 184 R N 3.804 124.583 120.500 0.464 0.000 2.538 184 R HA 0.219 4.559 4.340 -0.000 0.000 0.292 184 R C -0.969 175.516 176.300 0.307 0.000 1.008 184 R CA -1.149 55.159 56.100 0.347 0.000 0.896 184 R CB 1.619 32.029 30.300 0.184 0.000 1.187 184 R HN 0.313 nan 8.270 nan 0.000 0.440 185 F N 2.691 122.637 119.950 -0.006 0.000 2.443 185 F HA 0.266 4.793 4.527 -0.000 0.000 0.353 185 F C -0.073 175.601 175.800 -0.211 0.000 1.101 185 F CA 0.082 57.798 58.000 -0.473 0.000 1.226 185 F CB 0.737 39.447 39.000 -0.483 0.000 1.140 185 F HN 0.351 nan 8.300 nan 0.000 0.557 186 D N 3.356 123.389 120.400 -0.613 0.000 2.318 186 D HA 0.059 4.699 4.640 -0.000 0.000 0.233 186 D C 0.376 176.423 176.300 -0.422 0.000 1.348 186 D CA 0.140 53.993 54.000 -0.246 0.000 0.983 186 D CB 1.054 41.818 40.800 -0.059 0.000 1.416 186 D HN 0.529 nan 8.370 nan 0.000 0.558 187 S N 2.905 118.427 115.700 -0.297 0.000 2.493 187 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 187 S C 1.582 176.236 174.600 0.090 0.000 0.991 187 S CA 0.522 58.638 58.200 -0.140 0.000 0.957 187 S CB -0.129 63.188 63.200 0.194 0.000 0.756 187 S HN 0.488 nan 8.310 nan 0.000 0.521 188 R N 0.583 121.157 120.500 0.123 0.000 2.189 188 R HA 0.194 4.534 4.340 -0.000 0.000 0.223 188 R C 1.897 178.364 176.300 0.278 0.000 1.092 188 R CA 1.027 57.299 56.100 0.286 0.000 0.989 188 R CB -0.560 29.844 30.300 0.174 0.000 0.876 188 R HN 0.459 nan 8.270 nan 0.000 0.457 189 L N -0.034 121.235 121.223 0.077 0.000 2.275 189 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 189 L C 2.327 179.214 176.870 0.028 0.000 1.119 189 L CA 0.776 55.660 54.840 0.074 0.000 0.790 189 L CB -0.402 41.648 42.059 -0.015 0.000 0.919 189 L HN 0.196 nan 8.230 nan 0.000 0.443 190 A N -1.090 121.624 122.820 -0.178 0.000 2.206 190 A HA 0.005 4.325 4.320 -0.000 0.000 0.211 190 A C 1.531 178.671 177.584 -0.741 0.000 1.158 190 A CA 0.914 52.609 52.037 -0.570 0.000 0.761 190 A CB -0.294 18.286 19.000 -0.700 0.000 0.801 190 A HN 0.403 nan 8.150 nan 0.000 0.473 191 F N -2.219 117.797 119.950 0.111 0.000 2.831 191 F HA 0.268 4.795 4.527 -0.000 0.000 0.334 191 F C 0.054 175.834 175.800 -0.033 0.000 1.071 191 F CA -0.257 57.783 58.000 0.067 0.000 1.172 191 F CB 0.407 39.388 39.000 -0.032 0.000 1.054 191 F HN 0.155 nan 8.300 nan 0.000 0.572 192 H N -1.555 117.759 119.070 0.407 0.000 2.823 192 H HA 0.243 4.799 4.556 -0.000 0.000 0.332 192 H C -0.858 174.568 175.328 0.162 0.000 0.980 192 H CA -0.621 55.560 56.048 0.222 0.000 1.286 192 H CB 0.744 30.573 29.762 0.111 0.000 1.541 192 H HN 0.060 nan 8.280 nan 0.000 0.521 193 H N 3.848 122.866 119.070 -0.088 0.000 2.970 193 H HA 0.055 4.611 4.556 -0.000 0.000 0.226 193 H C 1.337 176.580 175.328 -0.142 0.000 1.909 193 H CA -0.380 55.499 56.048 -0.281 0.000 1.388 193 H CB 0.257 29.589 29.762 -0.717 0.000 1.773 193 H HN 0.524 nan 8.280 nan 0.000 0.559 194 V N 2.582 122.550 119.914 0.090 0.000 2.392 194 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 194 V C 1.940 178.057 176.094 0.039 0.000 1.059 194 V CA 2.139 64.400 62.300 -0.066 0.000 1.051 194 V CB -0.586 30.996 31.823 -0.400 0.000 0.658 194 V HN 0.740 nan 8.190 nan 0.000 0.455 195 A N -0.470 122.486 122.820 0.226 0.000 2.250 195 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 195 A C 2.189 179.962 177.584 0.315 0.000 1.254 195 A CA 1.175 53.445 52.037 0.389 0.000 0.858 195 A CB -0.515 18.779 19.000 0.491 0.000 0.820 195 A HN 0.698 nan 8.150 nan 0.000 0.484 196 R N -1.594 118.897 120.500 -0.015 0.000 2.635 196 R HA 0.135 4.475 4.340 -0.000 0.000 0.241 196 R C 1.105 177.356 176.300 -0.082 0.000 0.941 196 R CA 0.483 56.451 56.100 -0.219 0.000 1.014 196 R CB 0.173 29.764 30.300 -1.182 0.000 1.517 196 R HN 0.439 nan 8.270 nan 0.000 0.594 197 E N 0.462 120.623 120.200 -0.065 0.000 2.208 197 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 197 E C 0.994 177.584 176.600 -0.018 0.000 0.988 197 E CA 0.866 57.242 56.400 -0.041 0.000 0.828 197 E CB 0.312 29.992 29.700 -0.035 0.000 0.763 197 E HN 0.131 nan 8.360 nan 0.000 0.478 198 L N -0.159 121.067 121.223 0.005 0.000 2.208 198 L HA 0.010 4.350 4.340 -0.000 0.000 0.196 198 L C 1.019 177.822 176.870 -0.113 0.000 1.130 198 L CA 1.272 56.064 54.840 -0.081 0.000 0.791 198 L CB -0.364 41.649 42.059 -0.077 0.000 0.969 198 L HN 0.130 nan 8.230 nan 0.000 0.468 199 H N 1.071 120.295 119.070 0.257 0.000 2.702 199 H HA 0.227 4.783 4.556 -0.000 0.000 0.252 199 H C -1.645 173.906 175.328 0.371 0.000 1.493 199 H CA -1.575 54.668 56.048 0.325 0.000 1.273 199 H CB 0.455 30.553 29.762 0.560 0.000 1.537 199 H HN 0.219 nan 8.280 nan 0.000 0.547 200 P HA -0.093 nan 4.420 nan 0.000 0.233 200 P C 0.751 178.164 177.300 0.189 0.000 1.167 200 P CA 0.575 63.842 63.100 0.278 0.000 0.770 200 P CB 0.642 32.414 31.700 0.120 0.000 0.837 201 E N 0.480 120.698 120.200 0.030 0.000 2.033 201 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 201 E C 1.687 178.136 176.600 -0.252 0.000 1.011 201 E CA 1.503 57.799 56.400 -0.173 0.000 0.815 201 E CB -1.652 27.819 29.700 -0.381 0.000 0.755 201 E HN 0.375 nan 8.360 nan 0.000 0.451 202 Y N -0.470 119.675 120.300 -0.259 0.000 2.736 202 Y HA -0.054 4.496 4.550 -0.000 0.000 0.298 202 Y C 0.169 175.424 175.900 -1.075 0.000 1.156 202 Y CA 0.241 57.944 58.100 -0.662 0.000 1.384 202 Y CB -0.533 37.407 38.460 -0.867 0.000 0.976 202 Y HN -0.085 nan 8.280 nan 0.000 0.556 203 F N 0.000 120.013 119.950 0.106 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 58.029 58.000 0.048 0.000 1.383 203 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574