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 3fap_1_B DATA FIRST_RESID 108 DATA SEQUENCE VAILWHEMWH EGLEEASRLY FGERNVKGMF EVLEPLHAMM ERGPQTLKET DATA SEQUENCE SFNQAYGRDL MEAQEWCRKY MKSGNVKDLT QAWDLYYHVF RRIS 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 108 V HA 0.000 nan 4.120 nan 0.000 0.244 108 V C 0.000 176.106 176.094 0.020 0.000 1.182 108 V CA 0.000 62.308 62.300 0.014 0.000 1.235 108 V CB 0.000 31.830 31.823 0.011 0.000 1.184 109 A N 6.242 129.074 122.820 0.020 0.000 2.285 109 A HA 0.966 5.285 4.320 -0.002 0.000 0.310 109 A C -0.930 176.672 177.584 0.031 0.000 1.266 109 A CA -0.457 51.593 52.037 0.022 0.000 0.832 109 A CB 0.976 19.984 19.000 0.013 0.000 1.163 109 A HN 1.084 nan 8.150 nan 0.000 0.499 110 I N 2.615 123.215 120.570 0.051 0.000 2.775 110 I HA 0.398 4.567 4.170 -0.002 0.000 0.295 110 I C -1.316 174.865 176.117 0.107 0.000 1.287 110 I CA -0.943 60.395 61.300 0.063 0.000 1.029 110 I CB 1.559 39.591 38.000 0.054 0.000 1.282 110 I HN 0.600 nan 8.210 nan 0.000 0.426 111 L N 5.796 127.087 121.223 0.114 0.000 2.452 111 L HA 0.052 4.391 4.340 -0.002 0.000 0.267 111 L C 0.286 177.319 176.870 0.271 0.000 1.188 111 L CA -0.054 54.897 54.840 0.184 0.000 0.821 111 L CB 0.566 42.740 42.059 0.191 0.000 1.102 111 L HN 0.776 nan 8.230 nan 0.000 0.470 112 W N 0.501 121.769 121.300 -0.052 0.000 2.425 112 W HA -0.084 4.575 4.660 -0.001 0.000 0.277 112 W C 2.491 178.681 176.519 -0.549 0.000 1.231 112 W CA 0.540 57.651 57.345 -0.391 0.000 1.248 112 W CB -0.836 28.238 29.460 -0.643 0.000 1.117 112 W HN 0.671 nan 8.180 nan 0.000 0.568 113 H N -0.542 118.467 119.070 -0.101 0.000 2.319 113 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 113 H C 1.865 177.307 175.328 0.190 0.000 1.097 113 H CA 2.111 58.269 56.048 0.183 0.000 1.285 113 H CB -0.774 29.165 29.762 0.295 0.000 1.368 113 H HN 0.237 nan 8.280 nan 0.000 0.495 114 E N -0.108 120.243 120.200 0.251 0.000 2.072 114 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 114 E C 2.205 178.901 176.600 0.159 0.000 0.982 114 E CA 0.859 57.365 56.400 0.177 0.000 0.803 114 E CB -0.085 29.680 29.700 0.108 0.000 0.755 114 E HN 0.430 nan 8.360 nan 0.000 0.453 115 M N -0.301 119.344 119.600 0.075 0.000 2.156 115 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 115 M C 1.538 177.780 176.300 -0.097 0.000 1.067 115 M CA 1.561 56.817 55.300 -0.072 0.000 1.131 115 M CB -0.047 32.419 32.600 -0.223 0.000 1.368 115 M HN 0.130 nan 8.290 nan 0.000 0.416 116 W N -0.404 120.867 121.300 -0.048 0.000 2.388 116 W HA -0.201 4.458 4.660 -0.003 0.000 0.294 116 W C 2.641 179.249 176.519 0.148 0.000 1.212 116 W CA 1.414 58.764 57.345 0.007 0.000 1.271 116 W CB -0.538 28.942 29.460 0.034 0.000 1.126 116 W HN 0.420 nan 8.180 nan 0.000 0.535 117 H N 0.539 119.818 119.070 0.348 0.000 2.326 117 H HA -0.151 4.405 4.556 -0.001 0.000 0.301 117 H C 1.863 177.434 175.328 0.405 0.000 1.081 117 H CA 2.128 58.401 56.048 0.375 0.000 1.334 117 H CB -0.200 29.657 29.762 0.159 0.000 1.385 117 H HN 0.219 nan 8.280 nan 0.000 0.504 118 E N -0.528 119.898 120.200 0.377 0.000 2.072 118 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 118 E C 2.373 179.045 176.600 0.120 0.000 0.985 118 E CA 0.767 57.313 56.400 0.244 0.000 0.801 118 E CB -0.205 29.587 29.700 0.154 0.000 0.750 118 E HN 0.590 nan 8.360 nan 0.000 0.452 119 G N 0.940 109.774 108.800 0.055 0.000 2.418 119 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 119 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 119 G C 1.543 176.456 174.900 0.021 0.000 1.158 119 G CA 0.489 45.566 45.100 -0.038 0.000 0.771 119 G HN 0.152 nan 8.290 nan 0.000 0.545 120 L N 0.038 121.327 121.223 0.110 0.000 2.046 120 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 120 L C 2.759 179.641 176.870 0.020 0.000 1.077 120 L CA 1.561 56.466 54.840 0.108 0.000 0.747 120 L CB -0.434 41.747 42.059 0.203 0.000 0.896 120 L HN 0.353 nan 8.230 nan 0.000 0.432 121 E N 0.300 120.440 120.200 -0.100 0.000 2.058 121 E HA -0.306 4.043 4.350 -0.002 0.000 0.194 121 E C 2.057 178.623 176.600 -0.057 0.000 0.997 121 E CA 1.673 57.973 56.400 -0.168 0.000 0.801 121 E CB 0.118 29.791 29.700 -0.046 0.000 0.746 121 E HN 0.304 nan 8.360 nan 0.000 0.450 122 E N 0.239 120.440 120.200 0.003 0.000 2.072 122 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 122 E C 1.704 178.310 176.600 0.010 0.000 0.982 122 E CA 1.433 57.836 56.400 0.004 0.000 0.803 122 E CB -0.356 29.349 29.700 0.008 0.000 0.755 122 E HN 0.322 nan 8.360 nan 0.000 0.453 123 A N 0.412 123.265 122.820 0.055 0.000 1.873 123 A HA -0.168 4.151 4.320 -0.002 0.000 0.215 123 A C 2.433 180.070 177.584 0.088 0.000 1.186 123 A CA 2.336 54.441 52.037 0.114 0.000 0.616 123 A CB -1.139 17.979 19.000 0.196 0.000 0.823 123 A HN 0.423 nan 8.150 nan 0.000 0.442 124 S N -0.293 115.428 115.700 0.035 0.000 2.383 124 S HA -0.232 4.237 4.470 -0.002 0.000 0.229 124 S C 2.108 176.622 174.600 -0.143 0.000 1.030 124 S CA 1.403 59.403 58.200 -0.333 0.000 1.002 124 S CB -0.519 62.415 63.200 -0.443 0.000 0.829 124 S HN 0.583 nan 8.310 nan 0.000 0.467 125 R N 0.758 121.201 120.500 -0.095 0.000 2.081 125 R HA 0.040 4.379 4.340 -0.002 0.000 0.235 125 R C 2.400 178.651 176.300 -0.082 0.000 1.131 125 R CA 1.570 57.623 56.100 -0.078 0.000 0.960 125 R CB -0.549 29.718 30.300 -0.056 0.000 0.856 125 R HN 0.515 nan 8.270 nan 0.000 0.436 126 L N -0.365 120.819 121.223 -0.065 0.000 2.046 126 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 126 L C 2.441 179.253 176.870 -0.097 0.000 1.077 126 L CA 1.365 56.167 54.840 -0.063 0.000 0.747 126 L CB -0.604 41.436 42.059 -0.031 0.000 0.896 126 L HN 0.265 nan 8.230 nan 0.000 0.432 127 Y N -0.104 120.004 120.300 -0.319 0.000 2.163 127 Y HA -0.126 4.423 4.550 -0.002 0.000 0.288 127 Y C 2.264 177.838 175.900 -0.542 0.000 1.112 127 Y CA 1.043 58.840 58.100 -0.506 0.000 1.104 127 Y CB -0.582 37.408 38.460 -0.783 0.000 1.016 127 Y HN -0.067 nan 8.280 nan 0.000 0.497 128 F N 0.075 119.705 119.950 -0.533 0.000 2.206 128 F HA 0.086 4.612 4.527 -0.002 0.000 0.298 128 F C 2.577 178.147 175.800 -0.383 0.000 1.090 128 F CA 1.409 59.058 58.000 -0.585 0.000 1.323 128 F CB -1.039 37.653 39.000 -0.513 0.000 1.028 128 F HN 0.154 nan 8.300 nan 0.000 0.492 129 G N -0.525 108.206 108.800 -0.115 0.000 2.417 129 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.212 129 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.212 129 G C 1.377 176.206 174.900 -0.117 0.000 1.187 129 G CA 0.290 45.328 45.100 -0.103 0.000 0.804 129 G HN 0.340 nan 8.290 nan 0.000 0.534 130 E N -0.566 119.560 120.200 -0.124 0.000 2.474 130 E HA 0.178 4.527 4.350 -0.002 0.000 0.194 130 E C 0.720 177.250 176.600 -0.118 0.000 1.041 130 E CA -0.422 55.917 56.400 -0.102 0.000 0.874 130 E CB 0.369 30.026 29.700 -0.071 0.000 0.914 130 E HN 0.035 nan 8.360 nan 0.000 0.498 131 R N 0.909 121.296 120.500 -0.190 0.000 3.641 131 R HA -0.169 4.170 4.340 -0.002 0.000 0.286 131 R C -0.671 175.573 176.300 -0.094 0.000 1.153 131 R CA 0.485 56.467 56.100 -0.197 0.000 0.775 131 R CB -2.348 27.868 30.300 -0.141 0.000 1.215 131 R HN 0.061 nan 8.270 nan 0.000 0.474 132 N N -0.117 118.539 118.700 -0.072 0.000 2.699 132 N HA 0.217 4.956 4.740 -0.002 0.000 0.232 132 N C 0.812 176.305 175.510 -0.029 0.000 1.027 132 N CA -0.279 52.751 53.050 -0.033 0.000 0.920 132 N CB 0.932 39.399 38.487 -0.033 0.000 1.148 132 N HN -0.034 nan 8.380 nan 0.000 0.509 133 V N 3.711 123.604 119.914 -0.035 0.000 2.379 133 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 133 V C 2.404 178.346 176.094 -0.252 0.000 1.044 133 V CA 1.502 63.679 62.300 -0.206 0.000 1.036 133 V CB -0.470 31.243 31.823 -0.182 0.000 0.664 133 V HN 0.658 nan 8.190 nan 0.000 0.453 134 K N 0.708 121.090 120.400 -0.030 0.000 2.074 134 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 134 K C 2.084 178.722 176.600 0.064 0.000 1.048 134 K CA 2.009 58.348 56.287 0.086 0.000 0.926 134 K CB -0.638 31.915 32.500 0.088 0.000 0.713 134 K HN 0.464 nan 8.250 nan 0.000 0.444 135 G N 1.151 109.958 108.800 0.012 0.000 2.394 135 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.215 135 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.215 135 G C 1.470 176.377 174.900 0.011 0.000 1.165 135 G CA 0.733 45.842 45.100 0.016 0.000 0.784 135 G HN 0.359 nan 8.290 nan 0.000 0.535 136 M N -0.464 119.108 119.600 -0.046 0.000 2.108 136 M HA -0.057 4.422 4.480 -0.002 0.000 0.261 136 M C 2.186 178.502 176.300 0.026 0.000 1.066 136 M CA 1.513 56.786 55.300 -0.045 0.000 1.107 136 M CB -0.205 32.282 32.600 -0.188 0.000 1.356 136 M HN 0.192 nan 8.290 nan 0.000 0.406 137 F N 1.129 121.107 119.950 0.045 0.000 2.146 137 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 137 F C 2.266 178.083 175.800 0.029 0.000 1.096 137 F CA 1.515 59.543 58.000 0.048 0.000 1.275 137 F CB -1.130 37.904 39.000 0.055 0.000 1.008 137 F HN 0.269 nan 8.300 nan 0.000 0.480 138 E N -0.077 120.251 120.200 0.213 0.000 2.085 138 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 138 E C 2.358 178.993 176.600 0.058 0.000 0.994 138 E CA 1.618 58.086 56.400 0.113 0.000 0.801 138 E CB -0.470 29.272 29.700 0.070 0.000 0.743 138 E HN 0.190 nan 8.360 nan 0.000 0.453 139 V N 1.302 121.243 119.914 0.045 0.000 2.307 139 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 139 V C 2.262 178.327 176.094 -0.049 0.000 1.045 139 V CA 1.495 63.787 62.300 -0.013 0.000 1.024 139 V CB -0.354 31.461 31.823 -0.014 0.000 0.651 139 V HN 0.251 nan 8.190 nan 0.000 0.449 140 L N -0.240 120.995 121.223 0.020 0.000 2.240 140 L HA -0.102 4.237 4.340 -0.002 0.000 0.211 140 L C 2.531 179.462 176.870 0.100 0.000 1.106 140 L CA 1.322 56.175 54.840 0.021 0.000 0.793 140 L CB -0.444 41.726 42.059 0.186 0.000 0.927 140 L HN 0.443 nan 8.230 nan 0.000 0.446 141 E N 0.920 121.189 120.200 0.116 0.000 2.077 141 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 141 E C -0.666 175.953 176.600 0.033 0.000 0.989 141 E CA 1.177 57.641 56.400 0.108 0.000 0.800 141 E CB -0.427 29.309 29.700 0.061 0.000 0.746 141 E HN 0.321 nan 8.360 nan 0.000 0.452 142 P HA -0.098 nan 4.420 nan 0.000 0.222 142 P C 1.425 178.590 177.300 -0.225 0.000 1.153 142 P CA 0.902 63.939 63.100 -0.106 0.000 0.798 142 P CB -0.012 31.621 31.700 -0.112 0.000 0.796 143 L N -0.916 120.071 121.223 -0.395 0.000 2.027 143 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 143 L C 2.954 179.553 176.870 -0.452 0.000 1.074 143 L CA 1.334 55.689 54.840 -0.808 0.000 0.745 143 L CB -1.351 39.693 42.059 -1.691 0.000 0.898 143 L HN 0.059 nan 8.230 nan 0.000 0.433 144 H N -0.024 119.035 119.070 -0.018 0.000 2.387 144 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 144 H C 2.286 177.638 175.328 0.039 0.000 1.090 144 H CA 1.515 57.665 56.048 0.171 0.000 1.332 144 H CB -0.001 29.870 29.762 0.183 0.000 1.386 144 H HN 0.370 nan 8.280 nan 0.000 0.516 145 A N 1.279 124.154 122.820 0.092 0.000 1.933 145 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 145 A C 2.570 180.158 177.584 0.008 0.000 1.175 145 A CA 1.362 53.425 52.037 0.045 0.000 0.628 145 A CB -0.618 18.392 19.000 0.017 0.000 0.814 145 A HN 0.356 nan 8.150 nan 0.000 0.444 146 M N -0.721 118.831 119.600 -0.079 0.000 2.117 146 M HA -0.173 4.306 4.480 -0.002 0.000 0.262 146 M C 1.873 178.109 176.300 -0.105 0.000 1.065 146 M CA 1.875 57.115 55.300 -0.100 0.000 1.114 146 M CB -0.350 32.118 32.600 -0.221 0.000 1.361 146 M HN 0.371 nan 8.290 nan 0.000 0.408 147 M N 0.079 119.579 119.600 -0.168 0.000 2.108 147 M HA -0.242 4.237 4.480 -0.002 0.000 0.261 147 M C 1.974 178.349 176.300 0.124 0.000 1.066 147 M CA 2.083 57.357 55.300 -0.044 0.000 1.107 147 M CB -1.967 30.687 32.600 0.090 0.000 1.356 147 M HN 0.472 nan 8.290 nan 0.000 0.406 148 E N 1.066 121.333 120.200 0.113 0.000 2.097 148 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 148 E C 2.040 178.709 176.600 0.115 0.000 1.000 148 E CA 1.376 57.841 56.400 0.108 0.000 0.804 148 E CB 0.027 29.777 29.700 0.084 0.000 0.740 148 E HN 0.476 nan 8.360 nan 0.000 0.454 149 R N 0.226 120.800 120.500 0.123 0.000 2.120 149 R HA 0.045 4.384 4.340 -0.002 0.000 0.234 149 R C 1.170 177.577 176.300 0.178 0.000 1.123 149 R CA 0.966 57.147 56.100 0.134 0.000 0.975 149 R CB -0.550 29.832 30.300 0.137 0.000 0.866 149 R HN 0.291 nan 8.270 nan 0.000 0.446 150 G N 1.631 110.593 108.800 0.270 0.000 2.576 150 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.686 150 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.686 150 G C -2.977 172.141 174.900 0.365 0.000 1.242 150 G CA -1.018 44.256 45.100 0.290 0.000 0.819 150 G HN -0.019 nan 8.290 nan 0.000 0.655 151 P HA 0.281 nan 4.420 nan 0.000 0.275 151 P C -0.016 177.241 177.300 -0.072 0.000 1.227 151 P CA 0.044 63.106 63.100 -0.063 0.000 0.781 151 P CB 1.097 32.754 31.700 -0.072 0.000 0.906 152 Q N 0.036 119.742 119.800 -0.156 0.000 2.164 152 Q HA 0.133 4.472 4.340 -0.002 0.000 0.226 152 Q C 0.393 176.324 176.000 -0.115 0.000 0.813 152 Q CA 0.112 55.863 55.803 -0.087 0.000 0.978 152 Q CB 0.792 29.504 28.738 -0.043 0.000 1.149 152 Q HN 0.610 nan 8.270 nan 0.000 0.489 153 T N -3.743 110.696 114.554 -0.192 0.000 2.916 153 T HA 0.460 4.809 4.350 -0.002 0.000 0.292 153 T C 0.957 175.586 174.700 -0.118 0.000 1.064 153 T CA -0.762 61.253 62.100 -0.142 0.000 1.011 153 T CB 1.260 70.042 68.868 -0.143 0.000 1.152 153 T HN -0.030 nan 8.240 nan 0.000 0.510 154 L N 0.452 121.636 121.223 -0.066 0.000 2.012 154 L HA -0.080 4.258 4.340 -0.002 0.000 0.210 154 L C 2.875 179.737 176.870 -0.013 0.000 1.073 154 L CA 1.509 56.329 54.840 -0.033 0.000 0.748 154 L CB -0.541 41.508 42.059 -0.017 0.000 0.891 154 L HN 0.756 nan 8.230 nan 0.000 0.431 155 K N -0.128 120.267 120.400 -0.007 0.000 2.147 155 K HA -0.178 4.141 4.320 -0.002 0.000 0.205 155 K C 1.982 178.646 176.600 0.108 0.000 1.049 155 K CA 1.287 57.627 56.287 0.088 0.000 0.936 155 K CB -0.044 32.504 32.500 0.081 0.000 0.722 155 K HN 0.399 nan 8.250 nan 0.000 0.446 156 E N -0.238 119.855 120.200 -0.179 0.000 2.107 156 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 156 E C 1.875 178.357 176.600 -0.196 0.000 0.982 156 E CA 1.163 57.227 56.400 -0.561 0.000 0.809 156 E CB 0.095 28.988 29.700 -1.344 0.000 0.756 156 E HN 0.186 nan 8.360 nan 0.000 0.459 157 T N 0.469 114.965 114.554 -0.097 0.000 2.777 157 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 157 T C 2.172 176.923 174.700 0.084 0.000 1.040 157 T CA 1.494 63.601 62.100 0.011 0.000 1.141 157 T CB -0.174 68.692 68.868 -0.003 0.000 0.868 157 T HN 0.237 nan 8.240 nan 0.000 0.444 158 S N 1.133 116.892 115.700 0.098 0.000 2.406 158 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 158 S C 1.840 176.514 174.600 0.123 0.000 1.020 158 S CA 0.418 58.673 58.200 0.092 0.000 0.965 158 S CB -0.856 62.401 63.200 0.095 0.000 0.798 158 S HN 0.448 nan 8.310 nan 0.000 0.488 159 F N 3.539 123.544 119.950 0.092 0.000 2.134 159 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 159 F C 2.309 178.193 175.800 0.140 0.000 1.097 159 F CA 1.732 59.776 58.000 0.072 0.000 1.264 159 F CB -0.637 38.302 39.000 -0.101 0.000 1.001 159 F HN 0.303 nan 8.300 nan 0.000 0.479 160 N N -0.019 118.962 118.700 0.469 0.000 2.142 160 N HA -0.225 4.514 4.740 -0.002 0.000 0.186 160 N C 1.817 177.375 175.510 0.080 0.000 1.023 160 N CA 1.434 54.698 53.050 0.357 0.000 0.852 160 N CB -0.163 38.586 38.487 0.436 0.000 0.998 160 N HN 0.511 nan 8.380 nan 0.000 0.424 161 Q N 0.165 119.979 119.800 0.023 0.000 2.112 161 Q HA -0.133 4.206 4.340 -0.002 0.000 0.206 161 Q C 2.085 177.972 176.000 -0.188 0.000 0.987 161 Q CA 1.970 57.739 55.803 -0.058 0.000 0.858 161 Q CB -0.130 28.580 28.738 -0.047 0.000 0.905 161 Q HN 0.463 nan 8.270 nan 0.000 0.420 162 A N -0.431 122.164 122.820 -0.375 0.000 1.930 162 A HA -0.087 4.231 4.320 -0.002 0.000 0.215 162 A C 0.989 178.142 177.584 -0.719 0.000 1.176 162 A CA 0.964 52.605 52.037 -0.659 0.000 0.632 162 A CB -0.124 18.182 19.000 -1.157 0.000 0.819 162 A HN 0.413 nan 8.150 nan 0.000 0.445 163 Y N -1.015 119.040 120.300 -0.408 0.000 2.500 163 Y HA 0.309 4.857 4.550 -0.003 0.000 0.246 163 Y C 2.231 177.957 175.900 -0.289 0.000 1.146 163 Y CA -0.581 57.248 58.100 -0.451 0.000 1.230 163 Y CB -0.548 37.392 38.460 -0.867 0.000 1.214 163 Y HN 0.230 nan 8.280 nan 0.000 0.526 164 G N 0.556 109.319 108.800 -0.061 0.000 2.414 164 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 164 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 164 G C 1.853 176.762 174.900 0.015 0.000 1.188 164 G CA 0.635 45.753 45.100 0.029 0.000 0.783 164 G HN 0.234 nan 8.290 nan 0.000 0.537 165 R N 0.381 120.880 120.500 -0.000 0.000 2.073 165 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 165 R C 2.113 178.416 176.300 0.005 0.000 1.134 165 R CA 1.783 57.886 56.100 0.004 0.000 0.952 165 R CB -0.380 29.918 30.300 -0.002 0.000 0.850 165 R HN 0.219 nan 8.270 nan 0.000 0.433 166 D N 0.660 121.064 120.400 0.006 0.000 2.123 166 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 166 D C 2.022 178.304 176.300 -0.029 0.000 0.992 166 D CA 1.081 55.090 54.000 0.014 0.000 0.833 166 D CB -0.212 40.624 40.800 0.061 0.000 0.954 166 D HN 0.269 nan 8.370 nan 0.000 0.455 167 L N 0.005 121.197 121.223 -0.053 0.000 2.093 167 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 167 L C 2.610 179.544 176.870 0.107 0.000 1.085 167 L CA 0.658 55.480 54.840 -0.030 0.000 0.755 167 L CB -0.256 41.645 42.059 -0.263 0.000 0.904 167 L HN 0.026 nan 8.230 nan 0.000 0.435 168 M N -0.713 118.924 119.600 0.061 0.000 2.086 168 M HA -0.252 4.227 4.480 -0.002 0.000 0.261 168 M C 2.242 178.517 176.300 -0.042 0.000 1.067 168 M CA 1.751 57.066 55.300 0.026 0.000 1.116 168 M CB -0.481 32.129 32.600 0.016 0.000 1.348 168 M HN 0.235 nan 8.290 nan 0.000 0.407 169 E N 0.542 120.725 120.200 -0.029 0.000 2.085 169 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 169 E C 1.955 178.564 176.600 0.016 0.000 0.994 169 E CA 1.391 57.778 56.400 -0.022 0.000 0.801 169 E CB 0.031 29.761 29.700 0.049 0.000 0.743 169 E HN 0.480 nan 8.360 nan 0.000 0.453 170 A N 1.162 123.933 122.820 -0.081 0.000 1.877 170 A HA -0.283 4.036 4.320 -0.002 0.000 0.216 170 A C 2.156 179.617 177.584 -0.205 0.000 1.186 170 A CA 1.842 53.699 52.037 -0.300 0.000 0.620 170 A CB -0.755 17.600 19.000 -1.074 0.000 0.822 170 A HN 0.460 nan 8.150 nan 0.000 0.443 171 Q N -0.150 119.521 119.800 -0.216 0.000 2.135 171 Q HA -0.260 4.079 4.340 -0.002 0.000 0.204 171 Q C 1.796 177.694 176.000 -0.169 0.000 0.981 171 Q CA 2.004 57.627 55.803 -0.300 0.000 0.856 171 Q CB -0.215 28.116 28.738 -0.677 0.000 0.902 171 Q HN 0.792 nan 8.270 nan 0.000 0.425 172 E N -0.337 119.760 120.200 -0.171 0.000 2.077 172 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 172 E C 1.621 178.091 176.600 -0.217 0.000 0.989 172 E CA 1.447 57.713 56.400 -0.222 0.000 0.800 172 E CB -0.274 29.238 29.700 -0.314 0.000 0.746 172 E HN 0.501 nan 8.360 nan 0.000 0.452 173 W N 0.602 121.850 121.300 -0.086 0.000 2.335 173 W HA -0.228 4.431 4.660 -0.002 0.000 0.311 173 W C 2.537 179.066 176.519 0.017 0.000 1.213 173 W CA 0.520 57.841 57.345 -0.041 0.000 1.274 173 W CB -0.721 28.694 29.460 -0.076 0.000 1.148 173 W HN 0.133 nan 8.180 nan 0.000 0.498 174 C N -0.133 119.294 119.300 0.212 0.000 2.413 174 C HA -0.210 4.249 4.460 -0.002 0.000 0.276 174 C C 2.564 177.669 174.990 0.193 0.000 1.236 174 C CA 1.042 60.209 59.018 0.249 0.000 1.735 174 C CB -1.324 26.564 27.740 0.246 0.000 2.031 174 C HN 0.336 nan 8.230 nan 0.000 0.474 175 R N 0.779 121.299 120.500 0.034 0.000 2.120 175 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 175 R C 2.181 178.483 176.300 0.003 0.000 1.123 175 R CA 1.143 57.223 56.100 -0.032 0.000 0.975 175 R CB -0.252 29.992 30.300 -0.092 0.000 0.866 175 R HN 0.617 nan 8.270 nan 0.000 0.446 176 K N -0.137 120.281 120.400 0.031 0.000 2.057 176 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 176 K C 1.954 178.632 176.600 0.129 0.000 1.049 176 K CA 1.522 57.836 56.287 0.046 0.000 0.931 176 K CB -0.289 32.230 32.500 0.031 0.000 0.714 176 K HN 0.166 nan 8.250 nan 0.000 0.440 177 Y N 1.601 121.970 120.300 0.114 0.000 2.224 177 Y HA -0.199 4.350 4.550 -0.002 0.000 0.289 177 Y C 1.985 177.949 175.900 0.106 0.000 1.146 177 Y CA 1.491 59.673 58.100 0.137 0.000 1.182 177 Y CB -0.178 38.396 38.460 0.191 0.000 0.983 177 Y HN -0.025 nan 8.280 nan 0.000 0.524 178 M N -0.127 119.451 119.600 -0.037 0.000 2.108 178 M HA -0.266 4.213 4.480 -0.002 0.000 0.261 178 M C 2.076 178.261 176.300 -0.193 0.000 1.066 178 M CA 2.118 57.319 55.300 -0.165 0.000 1.107 178 M CB -0.273 32.256 32.600 -0.118 0.000 1.356 178 M HN 0.134 nan 8.290 nan 0.000 0.406 179 K N -0.447 119.879 120.400 -0.123 0.000 2.166 179 K HA -0.008 4.311 4.320 -0.002 0.000 0.201 179 K C 2.256 178.799 176.600 -0.096 0.000 1.052 179 K CA 1.376 57.605 56.287 -0.097 0.000 0.969 179 K CB 0.031 32.492 32.500 -0.064 0.000 0.761 179 K HN 0.317 nan 8.250 nan 0.000 0.459 180 S N -0.348 115.304 115.700 -0.080 0.000 2.414 180 S HA 0.000 4.469 4.470 -0.002 0.000 0.227 180 S C 1.641 176.193 174.600 -0.080 0.000 1.022 180 S CA 0.885 59.062 58.200 -0.039 0.000 0.958 180 S CB -0.154 63.074 63.200 0.047 0.000 0.797 180 S HN 0.406 nan 8.310 nan 0.000 0.493 181 G N 1.790 110.447 108.800 -0.239 0.000 2.153 181 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.252 181 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.252 181 G C -0.113 174.832 174.900 0.074 0.000 0.994 181 G CA 0.340 45.309 45.100 -0.219 0.000 0.698 181 G HN 0.818 nan 8.290 nan 0.000 0.521 182 N N -0.486 118.336 118.700 0.204 0.000 2.457 182 N HA 0.413 5.152 4.740 -0.002 0.000 0.250 182 N C 1.535 177.297 175.510 0.420 0.000 0.982 182 N CA -0.107 53.109 53.050 0.277 0.000 0.941 182 N CB 1.375 39.982 38.487 0.200 0.000 1.120 182 N HN 0.216 nan 8.380 nan 0.000 0.505 183 V N 4.385 124.501 119.914 0.337 0.000 2.546 183 V HA -0.224 3.895 4.120 -0.002 0.000 0.254 183 V C 1.898 178.058 176.094 0.111 0.000 1.076 183 V CA 1.818 64.216 62.300 0.164 0.000 1.087 183 V CB -0.450 31.455 31.823 0.138 0.000 0.674 183 V HN 0.645 nan 8.190 nan 0.000 0.470 184 K N 0.538 121.014 120.400 0.127 0.000 2.152 184 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 184 K C 1.755 178.393 176.600 0.064 0.000 1.048 184 K CA 1.766 58.102 56.287 0.082 0.000 0.933 184 K CB -0.617 31.931 32.500 0.081 0.000 0.721 184 K HN 0.594 nan 8.250 nan 0.000 0.447 185 D N -0.336 120.177 120.400 0.188 0.000 2.144 185 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 185 D C 1.684 178.087 176.300 0.173 0.000 0.978 185 D CA 0.641 54.815 54.000 0.291 0.000 0.833 185 D CB -0.050 41.032 40.800 0.469 0.000 0.961 185 D HN 0.055 nan 8.370 nan 0.000 0.470 186 L N 0.947 122.195 121.223 0.041 0.000 2.217 186 L HA -0.080 4.259 4.340 -0.002 0.000 0.211 186 L C 2.290 179.213 176.870 0.088 0.000 1.107 186 L CA 1.461 56.264 54.840 -0.061 0.000 0.783 186 L CB -0.869 40.892 42.059 -0.496 0.000 0.919 186 L HN 0.057 nan 8.230 nan 0.000 0.442 187 T N -4.251 110.360 114.554 0.094 0.000 2.746 187 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 187 T C 1.867 176.599 174.700 0.053 0.000 1.039 187 T CA 0.969 63.191 62.100 0.203 0.000 1.142 187 T CB -0.446 68.504 68.868 0.137 0.000 0.866 187 T HN 0.281 nan 8.240 nan 0.000 0.444 188 Q N 1.180 120.842 119.800 -0.231 0.000 2.181 188 Q HA 0.064 4.403 4.340 -0.002 0.000 0.205 188 Q C 2.704 178.384 176.000 -0.534 0.000 0.980 188 Q CA 1.730 57.158 55.803 -0.626 0.000 0.862 188 Q CB -0.859 26.843 28.738 -1.726 0.000 0.905 188 Q HN 0.754 nan 8.270 nan 0.000 0.429 189 A N -0.940 121.693 122.820 -0.312 0.000 1.930 189 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 189 A C 1.780 179.120 177.584 -0.408 0.000 1.175 189 A CA 0.941 52.777 52.037 -0.335 0.000 0.627 189 A CB -0.953 17.900 19.000 -0.244 0.000 0.815 189 A HN 0.455 nan 8.150 nan 0.000 0.443 190 W N -0.097 121.249 121.300 0.077 0.000 2.519 190 W HA -0.013 4.646 4.660 -0.002 0.000 0.266 190 W C 1.831 178.465 176.519 0.192 0.000 1.253 190 W CA 0.980 58.493 57.345 0.279 0.000 1.274 190 W CB -0.038 29.670 29.460 0.414 0.000 1.114 190 W HN 0.549 nan 8.180 nan 0.000 0.596 191 D N 0.049 120.572 120.400 0.205 0.000 2.117 191 D HA -0.161 4.477 4.640 -0.002 0.000 0.198 191 D C 1.971 178.365 176.300 0.156 0.000 0.982 191 D CA 1.352 55.455 54.000 0.171 0.000 0.828 191 D CB -0.196 40.617 40.800 0.022 0.000 0.967 191 D HN 0.086 nan 8.370 nan 0.000 0.464 192 L N -0.665 120.568 121.223 0.015 0.000 2.109 192 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 192 L C 2.049 178.967 176.870 0.080 0.000 1.086 192 L CA 0.588 55.435 54.840 0.011 0.000 0.760 192 L CB -0.417 41.574 42.059 -0.113 0.000 0.910 192 L HN 0.136 nan 8.230 nan 0.000 0.437 193 Y N -1.519 118.809 120.300 0.047 0.000 2.242 193 Y HA -0.286 4.263 4.550 -0.002 0.000 0.291 193 Y C 2.506 178.569 175.900 0.272 0.000 1.137 193 Y CA 1.143 59.263 58.100 0.034 0.000 1.181 193 Y CB -0.783 37.527 38.460 -0.249 0.000 0.989 193 Y HN 0.114 nan 8.280 nan 0.000 0.527 194 Y N -0.066 120.463 120.300 0.382 0.000 2.200 194 Y HA -0.216 4.333 4.550 -0.002 0.000 0.290 194 Y C 2.720 178.813 175.900 0.321 0.000 1.137 194 Y CA 1.798 60.110 58.100 0.353 0.000 1.163 194 Y CB -0.946 37.682 38.460 0.280 0.000 0.988 194 Y HN 0.258 nan 8.280 nan 0.000 0.518 195 H N -0.350 118.795 119.070 0.125 0.000 2.319 195 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 195 H C 2.210 177.537 175.328 -0.002 0.000 1.092 195 H CA 2.385 58.418 56.048 -0.026 0.000 1.302 195 H CB -0.555 29.217 29.762 0.016 0.000 1.373 195 H HN 0.159 nan 8.280 nan 0.000 0.497 196 V N 0.347 120.254 119.914 -0.011 0.000 2.282 196 V HA -0.275 3.844 4.120 -0.002 0.000 0.249 196 V C 2.390 178.383 176.094 -0.169 0.000 1.057 196 V CA 2.093 64.264 62.300 -0.215 0.000 1.032 196 V CB -0.972 30.723 31.823 -0.213 0.000 0.645 196 V HN 0.418 nan 8.190 nan 0.000 0.447 197 F N 0.966 120.883 119.950 -0.056 0.000 2.126 197 F HA -0.185 4.341 4.527 -0.000 0.000 0.299 197 F C 2.596 178.398 175.800 0.005 0.000 1.096 197 F CA 1.824 59.836 58.000 0.021 0.000 1.255 197 F CB -0.276 38.824 39.000 0.166 0.000 0.997 197 F HN -0.044 nan 8.300 nan 0.000 0.479 198 R N -0.188 120.294 120.500 -0.031 0.000 2.081 198 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 198 R C 2.410 178.617 176.300 -0.154 0.000 1.131 198 R CA 1.526 57.536 56.100 -0.149 0.000 0.960 198 R CB -0.323 29.826 30.300 -0.252 0.000 0.856 198 R HN 0.285 nan 8.270 nan 0.000 0.436 199 R N 0.341 120.732 120.500 -0.182 0.000 2.081 199 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 199 R C 2.257 178.536 176.300 -0.035 0.000 1.131 199 R CA 1.248 57.291 56.100 -0.095 0.000 0.960 199 R CB -0.291 29.989 30.300 -0.033 0.000 0.856 199 R HN 0.230 nan 8.270 nan 0.000 0.436 200 I N 0.527 121.009 120.570 -0.146 0.000 2.454 200 I HA -0.170 3.999 4.170 -0.002 0.000 0.254 200 I C 1.023 177.127 176.117 -0.023 0.000 1.156 200 I CA 0.636 61.917 61.300 -0.032 0.000 1.433 200 I CB -0.114 37.882 38.000 -0.006 0.000 1.082 200 I HN 0.006 nan 8.210 nan 0.000 0.432 201 S N 0.000 115.635 115.700 -0.108 0.000 2.498 201 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 201 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 201 S CB 0.000 63.093 63.200 -0.179 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517