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 3g8l_1_D DATA FIRST_RESID 106 DATA SEQUENCE ECRPGNDLLE SLHKEQNRWY SETKTFSXXX XXXXXGFEKY WFcYGIKcYY DATA SEQUENCE FVMDRKTWSG cKQTcQISSL SLLKIDNEDE LKFLKLLVPS DSYWIGLSYD DATA SEQUENCE NKKKDWAWIN NGPSKLALNT MKYNIRDGGc MLLSKTRLDN DNcDKSFIcI DATA SEQUENCE cGKRLDKFPH 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 106 E HA 0.000 nan 4.350 nan 0.000 0.291 106 E C 0.000 176.594 176.600 -0.009 0.000 1.382 106 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 106 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 107 C N 1.792 121.085 119.300 -0.011 0.000 3.097 107 C HA 0.255 4.712 4.460 -0.006 0.000 0.346 107 C C -0.375 174.605 174.990 -0.016 0.000 0.926 107 C CA 0.525 59.536 59.018 -0.012 0.000 1.513 107 C CB -1.119 26.616 27.740 -0.009 0.000 1.766 107 C HN 0.725 nan 8.230 nan 0.000 0.422 108 R N 3.631 124.120 120.500 -0.018 0.000 2.344 108 R HA 0.094 4.430 4.340 -0.006 0.000 0.186 108 R C -1.414 174.870 176.300 -0.028 0.000 0.603 108 R CA 0.404 56.489 56.100 -0.025 0.000 0.827 108 R CB -0.076 30.210 30.300 -0.024 0.000 1.419 108 R HN 0.582 nan 8.270 nan 0.000 0.489 109 P HA -0.164 nan 4.420 nan 0.000 0.219 109 P C 1.061 178.341 177.300 -0.033 0.000 1.158 109 P CA 2.311 65.397 63.100 -0.023 0.000 0.895 109 P CB -0.110 31.581 31.700 -0.015 0.000 0.792 110 G N -2.201 106.578 108.800 -0.035 0.000 2.850 110 G HA2 -0.047 3.909 3.960 -0.006 0.000 0.211 110 G HA3 -0.047 3.909 3.960 -0.006 0.000 0.211 110 G C 1.310 176.169 174.900 -0.070 0.000 1.124 110 G CA -0.123 44.947 45.100 -0.050 0.000 0.769 110 G HN 0.238 nan 8.290 nan 0.000 0.535 111 N N 1.163 119.829 118.700 -0.057 0.000 2.443 111 N HA -0.091 4.645 4.740 -0.006 0.000 0.184 111 N C 0.759 176.219 175.510 -0.083 0.000 1.037 111 N CA 1.017 54.028 53.050 -0.064 0.000 0.896 111 N CB 0.129 38.590 38.487 -0.044 0.000 0.959 111 N HN 0.155 nan 8.380 nan 0.000 0.442 112 D N 0.159 120.513 120.400 -0.076 0.000 2.354 112 D HA 0.035 4.672 4.640 -0.006 0.000 0.209 112 D C 1.757 177.994 176.300 -0.106 0.000 1.015 112 D CA -0.099 53.849 54.000 -0.086 0.000 0.867 112 D CB 0.195 40.958 40.800 -0.061 0.000 0.933 112 D HN 0.070 nan 8.370 nan 0.000 0.520 113 L N 0.265 121.426 121.223 -0.102 0.000 2.072 113 L HA -0.049 4.288 4.340 -0.006 0.000 0.205 113 L C 1.740 178.489 176.870 -0.202 0.000 1.079 113 L CA 1.153 55.923 54.840 -0.116 0.000 0.752 113 L CB -0.248 41.766 42.059 -0.074 0.000 0.906 113 L HN 0.010 nan 8.230 nan 0.000 0.436 114 L N -0.033 121.040 121.223 -0.250 0.000 2.017 114 L HA -0.225 4.111 4.340 -0.006 0.000 0.208 114 L C 2.626 179.084 176.870 -0.687 0.000 1.073 114 L CA 2.096 56.657 54.840 -0.466 0.000 0.745 114 L CB -1.473 40.367 42.059 -0.366 0.000 0.894 114 L HN 0.494 nan 8.230 nan 0.000 0.432 115 E N -0.468 119.492 120.200 -0.400 0.000 2.147 115 E HA -0.215 4.131 4.350 -0.006 0.000 0.199 115 E C 2.239 178.647 176.600 -0.320 0.000 1.005 115 E CA 2.012 58.222 56.400 -0.316 0.000 0.810 115 E CB -0.095 29.512 29.700 -0.156 0.000 0.736 115 E HN 0.267 nan 8.360 nan 0.000 0.460 116 S N -0.769 114.763 115.700 -0.279 0.000 2.357 116 S HA -0.023 4.443 4.470 -0.006 0.000 0.221 116 S C 1.631 176.054 174.600 -0.295 0.000 1.031 116 S CA 0.714 58.773 58.200 -0.234 0.000 0.982 116 S CB -0.373 62.733 63.200 -0.156 0.000 0.853 116 S HN 0.278 nan 8.310 nan 0.000 0.458 117 L N 1.758 122.777 121.223 -0.340 0.000 2.021 117 L HA -0.238 4.098 4.340 -0.006 0.000 0.215 117 L C 1.971 178.608 176.870 -0.388 0.000 1.074 117 L CA 1.999 56.606 54.840 -0.387 0.000 0.760 117 L CB -0.871 40.951 42.059 -0.396 0.000 0.889 117 L HN 0.509 nan 8.230 nan 0.000 0.433 118 H N -1.493 117.391 119.070 -0.310 0.000 2.319 118 H HA -0.207 4.346 4.556 -0.006 0.000 0.299 118 H C 2.240 177.370 175.328 -0.330 0.000 1.092 118 H CA 1.579 57.441 56.048 -0.311 0.000 1.302 118 H CB -0.124 29.496 29.762 -0.236 0.000 1.373 118 H HN 0.291 nan 8.280 nan 0.000 0.497 119 K N 0.341 120.620 120.400 -0.202 0.000 2.057 119 K HA -0.131 4.186 4.320 -0.006 0.000 0.206 119 K C 2.242 178.640 176.600 -0.336 0.000 1.050 119 K CA 0.992 57.149 56.287 -0.216 0.000 0.935 119 K CB 0.189 32.588 32.500 -0.169 0.000 0.715 119 K HN 0.196 nan 8.250 nan 0.000 0.439 120 E N 0.851 120.772 120.200 -0.464 0.000 2.033 120 E HA -0.257 4.089 4.350 -0.006 0.000 0.199 120 E C 2.000 177.900 176.600 -1.166 0.000 1.011 120 E CA 1.127 57.008 56.400 -0.865 0.000 0.815 120 E CB -0.265 28.846 29.700 -0.981 0.000 0.755 120 E HN 0.270 nan 8.360 nan 0.000 0.451 121 Q N 0.829 120.097 119.800 -0.888 0.000 2.096 121 Q HA -0.214 4.122 4.340 -0.006 0.000 0.208 121 Q C 1.720 177.507 176.000 -0.356 0.000 0.993 121 Q CA 1.783 57.246 55.803 -0.568 0.000 0.862 121 Q CB -0.289 28.204 28.738 -0.407 0.000 0.915 121 Q HN 0.204 nan 8.270 nan 0.000 0.416 122 N N 0.356 118.864 118.700 -0.319 0.000 2.069 122 N HA -0.184 4.553 4.740 -0.006 0.000 0.191 122 N C 1.796 177.234 175.510 -0.120 0.000 1.031 122 N CA 1.652 54.575 53.050 -0.212 0.000 0.852 122 N CB -0.520 37.855 38.487 -0.188 0.000 1.018 122 N HN 0.259 nan 8.380 nan 0.000 0.423 123 R N 0.007 120.401 120.500 -0.176 0.000 2.080 123 R HA -0.118 4.219 4.340 -0.006 0.000 0.236 123 R C 1.743 178.087 176.300 0.073 0.000 1.137 123 R CA 1.561 57.614 56.100 -0.077 0.000 0.943 123 R CB -0.419 29.794 30.300 -0.145 0.000 0.846 123 R HN 0.229 nan 8.270 nan 0.000 0.431 124 W N -0.086 121.192 121.300 -0.038 0.000 2.342 124 W HA -0.184 4.473 4.660 -0.004 0.000 0.297 124 W C 2.200 178.713 176.519 -0.009 0.000 1.213 124 W CA 0.716 58.052 57.345 -0.014 0.000 1.251 124 W CB -1.329 28.164 29.460 0.056 0.000 1.136 124 W HN 0.252 nan 8.180 nan 0.000 0.526 125 Y N 0.958 121.253 120.300 -0.009 0.000 2.133 125 Y HA -0.277 4.270 4.550 -0.005 0.000 0.287 125 Y C 2.974 178.793 175.900 -0.134 0.000 1.134 125 Y CA 2.713 60.654 58.100 -0.266 0.000 1.133 125 Y CB -0.804 37.320 38.460 -0.560 0.000 0.987 125 Y HN -0.173 nan 8.280 nan 0.000 0.502 126 S N 0.335 116.041 115.700 0.009 0.000 2.378 126 S HA -0.315 4.152 4.470 -0.006 0.000 0.229 126 S C 1.554 176.108 174.600 -0.075 0.000 1.052 126 S CA 2.117 60.288 58.200 -0.048 0.000 1.084 126 S CB -0.521 62.676 63.200 -0.005 0.000 0.950 126 S HN 0.686 nan 8.310 nan 0.000 0.440 127 E N -0.106 120.075 120.200 -0.033 0.000 2.533 127 E HA -0.011 4.336 4.350 -0.006 0.000 0.201 127 E C 1.343 177.875 176.600 -0.113 0.000 1.097 127 E CA 1.019 57.393 56.400 -0.044 0.000 0.887 127 E CB 0.040 29.733 29.700 -0.012 0.000 0.855 127 E HN 0.842 nan 8.360 nan 0.000 0.540 128 T N -3.570 110.896 114.554 -0.146 0.000 3.200 128 T HA -0.020 4.327 4.350 -0.006 0.000 0.259 128 T C 0.743 175.445 174.700 0.004 0.000 0.855 128 T CA -0.579 61.429 62.100 -0.154 0.000 0.865 128 T CB -0.179 68.284 68.868 -0.676 0.000 1.270 128 T HN 0.080 nan 8.240 nan 0.000 0.563 129 K N 2.428 122.764 120.400 -0.106 0.000 2.185 129 K HA 0.216 4.533 4.320 -0.006 0.000 0.245 129 K C 0.343 176.959 176.600 0.026 0.000 1.035 129 K CA 0.621 56.866 56.287 -0.070 0.000 0.847 129 K CB -0.132 32.163 32.500 -0.342 0.000 1.056 129 K HN 0.176 nan 8.250 nan 0.000 0.518 130 T N -1.139 113.456 114.554 0.068 0.000 3.243 130 T HA 0.271 4.618 4.350 -0.006 0.000 0.245 130 T C -0.252 174.482 174.700 0.056 0.000 1.263 130 T CA -0.763 61.379 62.100 0.070 0.000 1.228 130 T CB -0.746 68.157 68.868 0.059 0.000 1.097 130 T HN 0.560 nan 8.240 nan 0.000 0.628 131 F N 1.019 120.959 119.950 -0.017 0.000 2.914 131 F HA 0.758 5.282 4.527 -0.005 0.000 0.151 131 F C 0.353 176.156 175.800 0.005 0.000 1.533 131 F CA -0.416 57.581 58.000 -0.005 0.000 0.998 131 F CB 1.175 40.163 39.000 -0.020 0.000 1.957 131 F HN 0.350 nan 8.300 nan 0.000 0.325 142 F N 2.936 122.945 119.950 0.100 0.000 2.447 142 F HA 0.182 4.705 4.527 -0.006 0.000 0.339 142 F C 0.937 176.820 175.800 0.138 0.000 1.196 142 F CA 0.275 58.350 58.000 0.126 0.000 0.969 142 F CB 0.226 39.290 39.000 0.107 0.000 1.106 142 F HN 0.150 nan 8.300 nan 0.000 0.594 143 E N 3.016 123.321 120.200 0.175 0.000 2.524 143 E HA 0.530 4.876 4.350 -0.006 0.000 0.219 143 E C -0.663 176.016 176.600 0.133 0.000 0.776 143 E CA -0.873 55.623 56.400 0.159 0.000 0.944 143 E CB 1.121 30.915 29.700 0.156 0.000 1.719 143 E HN 0.200 nan 8.360 nan 0.000 0.384 144 K N -0.567 119.910 120.400 0.128 0.000 2.409 144 K HA 0.641 4.958 4.320 -0.006 0.000 0.252 144 K C -0.864 175.855 176.600 0.197 0.000 1.036 144 K CA -0.827 55.484 56.287 0.040 0.000 0.871 144 K CB 1.318 33.639 32.500 -0.299 0.000 1.374 144 K HN 0.618 nan 8.250 nan 0.000 0.459 145 Y N -2.724 117.569 120.300 -0.012 0.000 2.895 145 Y HA 0.761 5.307 4.550 -0.006 0.000 0.339 145 Y C -1.881 174.141 175.900 0.204 0.000 1.363 145 Y CA -1.381 56.730 58.100 0.019 0.000 1.085 145 Y CB 1.225 39.641 38.460 -0.074 0.000 1.500 145 Y HN 0.735 nan 8.280 nan 0.000 0.442 146 W N 0.583 121.841 121.300 -0.070 0.000 2.926 146 W HA 0.681 5.338 4.660 -0.005 0.000 0.361 146 W C -2.604 174.009 176.519 0.157 0.000 1.195 146 W CA -1.674 55.612 57.345 -0.098 0.000 1.177 146 W CB 0.808 30.282 29.460 0.023 0.000 1.453 146 W HN 1.092 nan 8.180 nan 0.000 0.571 147 F N -1.056 119.114 119.950 0.365 0.000 2.842 147 F HA 0.687 5.211 4.527 -0.005 0.000 0.319 147 F C -1.380 174.592 175.800 0.286 0.000 1.159 147 F CA -1.378 56.652 58.000 0.050 0.000 0.902 147 F CB 0.180 39.061 39.000 -0.197 0.000 1.311 147 F HN 0.509 nan 8.300 nan 0.000 0.453 148 c N 0.667 119.500 118.600 0.388 0.000 2.771 148 c HA 0.856 5.423 4.570 -0.006 0.000 0.333 148 c C -1.448 172.943 174.090 0.501 0.000 1.267 148 c CA -0.972 55.608 56.329 0.418 0.000 1.721 148 c CB 1.684 44.290 42.510 0.160 0.000 2.222 148 c HN 0.945 nan 8.230 nan 0.000 0.485 149 Y N 0.265 120.756 120.300 0.317 0.000 2.287 149 Y HA 0.528 5.075 4.550 -0.006 0.000 0.321 149 Y C 0.245 176.186 175.900 0.068 0.000 1.173 149 Y CA 0.905 59.095 58.100 0.150 0.000 1.124 149 Y CB 0.670 39.199 38.460 0.114 0.000 1.201 149 Y HN 1.453 nan 8.280 nan 0.000 0.421 150 G N 4.717 113.274 108.800 -0.404 0.000 2.531 150 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.274 150 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.274 150 G C 0.215 175.027 174.900 -0.146 0.000 1.159 150 G CA 0.306 45.207 45.100 -0.332 0.000 0.969 150 G HN 1.473 nan 8.290 nan 0.000 0.554 151 I N -1.439 119.065 120.570 -0.110 0.000 3.555 151 I HA 0.758 4.925 4.170 -0.006 0.000 0.343 151 I C 0.050 176.108 176.117 -0.098 0.000 1.426 151 I CA -0.269 60.977 61.300 -0.091 0.000 1.157 151 I CB 0.042 37.995 38.000 -0.078 0.000 1.526 151 I HN 0.310 nan 8.210 nan 0.000 0.461 152 K N 1.184 121.535 120.400 -0.082 0.000 2.523 152 K HA 0.703 5.019 4.320 -0.006 0.000 0.257 152 K C -1.355 175.117 176.600 -0.213 0.000 0.932 152 K CA -0.386 55.794 56.287 -0.178 0.000 0.812 152 K CB 2.727 35.129 32.500 -0.164 0.000 1.326 152 K HN 0.358 nan 8.250 nan 0.000 0.433 153 c N 1.187 119.573 118.600 -0.355 0.000 2.668 153 c HA 0.631 5.198 4.570 -0.006 0.000 0.355 153 c C -1.251 172.488 174.090 -0.584 0.000 1.277 153 c CA -1.026 55.122 56.329 -0.303 0.000 1.787 153 c CB 0.490 42.944 42.510 -0.092 0.000 2.233 153 c HN 0.747 nan 8.230 nan 0.000 0.495 154 Y N -0.330 119.862 120.300 -0.180 0.000 2.331 154 Y HA 0.453 5.000 4.550 -0.005 0.000 0.326 154 Y C -0.612 175.217 175.900 -0.118 0.000 1.020 154 Y CA -0.391 57.540 58.100 -0.281 0.000 1.136 154 Y CB 0.836 38.975 38.460 -0.534 0.000 1.157 154 Y HN 0.691 nan 8.280 nan 0.000 0.444 155 Y N 3.622 123.829 120.300 -0.155 0.000 2.341 155 Y HA 0.626 5.173 4.550 -0.005 0.000 0.337 155 Y C -1.509 174.248 175.900 -0.239 0.000 1.014 155 Y CA -1.214 56.845 58.100 -0.068 0.000 1.111 155 Y CB 0.690 39.084 38.460 -0.108 0.000 1.194 155 Y HN 0.505 nan 8.280 nan 0.000 0.462 156 F N 5.421 125.103 119.950 -0.446 0.000 2.426 156 F HA 0.508 5.032 4.527 -0.005 0.000 0.348 156 F C -0.809 174.862 175.800 -0.214 0.000 1.124 156 F CA -0.975 56.887 58.000 -0.230 0.000 1.008 156 F CB 1.424 40.262 39.000 -0.270 0.000 1.139 156 F HN 0.121 nan 8.300 nan 0.000 0.452 157 V N 5.415 125.362 119.914 0.056 0.000 2.384 157 V HA 0.189 4.306 4.120 -0.006 0.000 0.287 157 V C 0.511 176.671 176.094 0.110 0.000 1.020 157 V CA -0.548 61.806 62.300 0.091 0.000 0.850 157 V CB 1.635 33.553 31.823 0.158 0.000 0.987 157 V HN 0.806 nan 8.190 nan 0.000 0.436 158 M N 1.041 120.663 119.600 0.036 0.000 2.476 158 M HA 0.161 4.638 4.480 -0.006 0.000 0.262 158 M C 0.902 177.005 176.300 -0.328 0.000 1.111 158 M CA 0.670 55.878 55.300 -0.154 0.000 1.127 158 M CB -0.007 32.436 32.600 -0.262 0.000 1.376 158 M HN 0.563 nan 8.290 nan 0.000 0.465 159 D N 2.646 123.029 120.400 -0.029 0.000 2.389 159 D HA -0.043 4.594 4.640 -0.006 0.000 0.278 159 D C -0.108 176.307 176.300 0.192 0.000 1.398 159 D CA 0.306 54.448 54.000 0.236 0.000 1.090 159 D CB 0.162 41.135 40.800 0.289 0.000 1.108 159 D HN 0.265 nan 8.370 nan 0.000 0.532 160 R N 2.618 123.239 120.500 0.202 0.000 2.644 160 R HA 0.018 4.354 4.340 -0.006 0.000 0.265 160 R C 0.408 176.845 176.300 0.229 0.000 0.985 160 R CA 0.618 56.849 56.100 0.220 0.000 1.097 160 R CB 0.493 30.925 30.300 0.220 0.000 0.931 160 R HN 0.297 nan 8.270 nan 0.000 0.419 161 K N 0.505 121.071 120.400 0.277 0.000 2.578 161 K HA 0.123 4.439 4.320 -0.006 0.000 0.269 161 K C -1.162 175.642 176.600 0.341 0.000 0.941 161 K CA -0.690 55.752 56.287 0.258 0.000 0.847 161 K CB 2.236 34.859 32.500 0.206 0.000 1.397 161 K HN 0.509 nan 8.250 nan 0.000 0.422 162 T N 1.185 115.855 114.554 0.193 0.000 2.819 162 T HA -0.136 4.211 4.350 -0.006 0.000 0.282 162 T C 0.568 175.227 174.700 -0.069 0.000 1.013 162 T CA 0.341 62.510 62.100 0.116 0.000 1.159 162 T CB 0.029 68.935 68.868 0.064 0.000 1.007 162 T HN 0.644 nan 8.240 nan 0.000 0.514 163 W N 3.836 124.696 121.300 -0.733 0.000 3.019 163 W HA -0.102 4.554 4.660 -0.006 0.000 0.284 163 W C 1.519 177.750 176.519 -0.479 0.000 1.291 163 W CA 0.860 57.520 57.345 -1.142 0.000 1.272 163 W CB -0.352 28.332 29.460 -1.292 0.000 1.118 163 W HN 0.844 nan 8.180 nan 0.000 0.660 164 S N -3.854 111.753 115.700 -0.154 0.000 2.389 164 S HA 0.069 4.536 4.470 -0.006 0.000 0.261 164 S C 1.557 176.112 174.600 -0.075 0.000 0.992 164 S CA 0.260 58.384 58.200 -0.127 0.000 1.497 164 S CB -1.012 62.255 63.200 0.112 0.000 1.217 164 S HN 0.157 nan 8.310 nan 0.000 0.633 165 G N 1.108 109.892 108.800 -0.027 0.000 2.501 165 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.220 165 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.220 165 G C 1.313 176.184 174.900 -0.049 0.000 1.114 165 G CA 1.294 46.389 45.100 -0.008 0.000 0.757 165 G HN 0.588 nan 8.290 nan 0.000 0.559 166 c N -0.566 117.953 118.600 -0.135 0.000 2.576 166 c HA 0.194 4.761 4.570 -0.006 0.000 0.281 166 c C 2.658 176.627 174.090 -0.202 0.000 1.292 166 c CA 0.886 57.137 56.329 -0.131 0.000 1.697 166 c CB -0.463 41.978 42.510 -0.115 0.000 2.109 166 c HN 0.577 nan 8.230 nan 0.000 0.497 167 K N 0.713 120.886 120.400 -0.378 0.000 2.071 167 K HA -0.338 3.979 4.320 -0.006 0.000 0.217 167 K C 1.906 178.390 176.600 -0.193 0.000 1.054 167 K CA 2.232 58.302 56.287 -0.363 0.000 0.937 167 K CB -0.257 31.965 32.500 -0.462 0.000 0.719 167 K HN 0.560 nan 8.250 nan 0.000 0.454 168 Q N -0.915 118.799 119.800 -0.144 0.000 2.230 168 Q HA -0.070 4.266 4.340 -0.006 0.000 0.202 168 Q C 1.805 177.767 176.000 -0.062 0.000 0.963 168 Q CA 1.733 57.485 55.803 -0.084 0.000 0.866 168 Q CB 0.241 28.946 28.738 -0.054 0.000 0.931 168 Q HN 0.551 nan 8.270 nan 0.000 0.452 169 T N -2.110 112.413 114.554 -0.052 0.000 3.023 169 T HA -0.038 4.309 4.350 -0.006 0.000 0.266 169 T C 1.927 176.594 174.700 -0.054 0.000 1.093 169 T CA 0.522 62.606 62.100 -0.026 0.000 1.129 169 T CB -0.259 68.623 68.868 0.023 0.000 0.899 169 T HN 0.268 nan 8.240 nan 0.000 0.491 170 c N 1.396 119.948 118.600 -0.080 0.000 2.522 170 c HA 0.054 4.621 4.570 -0.006 0.000 0.280 170 c C 2.975 176.997 174.090 -0.114 0.000 1.303 170 c CA 0.143 56.411 56.329 -0.102 0.000 1.709 170 c CB -0.859 41.585 42.510 -0.110 0.000 2.071 170 c HN 0.580 nan 8.230 nan 0.000 0.492 171 Q N 1.251 120.990 119.800 -0.103 0.000 1.993 171 Q HA -0.182 4.155 4.340 -0.006 0.000 0.202 171 Q C 2.025 177.973 176.000 -0.087 0.000 0.984 171 Q CA 1.941 57.688 55.803 -0.092 0.000 0.837 171 Q CB -0.480 28.211 28.738 -0.079 0.000 0.902 171 Q HN 0.849 nan 8.270 nan 0.000 0.423 172 I N -1.779 118.748 120.570 -0.073 0.000 2.953 172 I HA -0.136 4.031 4.170 -0.006 0.000 0.271 172 I C 1.291 177.358 176.117 -0.084 0.000 1.286 172 I CA 1.278 62.539 61.300 -0.065 0.000 1.449 172 I CB -0.019 37.955 38.000 -0.045 0.000 1.086 172 I HN -0.144 nan 8.210 nan 0.000 0.483 173 S N 0.667 116.299 115.700 -0.113 0.000 2.582 173 S HA 0.130 4.596 4.470 -0.006 0.000 0.234 173 S C 0.881 175.376 174.600 -0.175 0.000 0.961 173 S CA 0.444 58.547 58.200 -0.162 0.000 0.953 173 S CB -0.467 62.595 63.200 -0.230 0.000 0.800 173 S HN 0.720 nan 8.310 nan 0.000 0.471 174 S N 1.010 116.629 115.700 -0.135 0.000 3.405 174 S HA -0.198 4.268 4.470 -0.006 0.000 0.378 174 S C 0.256 174.762 174.600 -0.157 0.000 1.012 174 S CA 0.639 58.761 58.200 -0.129 0.000 1.144 174 S CB -2.198 60.932 63.200 -0.117 0.000 0.903 174 S HN 0.548 nan 8.310 nan 0.000 0.470 175 L N -0.335 120.787 121.223 -0.169 0.000 2.491 175 L HA 0.868 5.205 4.340 -0.006 0.000 0.264 175 L C 0.576 177.366 176.870 -0.134 0.000 1.053 175 L CA -0.676 54.061 54.840 -0.171 0.000 0.858 175 L CB 1.342 43.272 42.059 -0.214 0.000 1.519 175 L HN 0.339 nan 8.230 nan 0.000 0.508 176 S N 0.070 115.694 115.700 -0.128 0.000 2.649 176 S HA 0.427 4.893 4.470 -0.006 0.000 0.274 176 S C -0.984 173.564 174.600 -0.086 0.000 1.176 176 S CA -0.721 57.418 58.200 -0.102 0.000 0.988 176 S CB 0.941 64.089 63.200 -0.087 0.000 1.071 176 S HN 0.521 nan 8.310 nan 0.000 0.478 177 L N 3.504 124.673 121.223 -0.089 0.000 2.483 177 L HA 0.240 4.576 4.340 -0.006 0.000 0.276 177 L C 0.221 177.119 176.870 0.047 0.000 1.213 177 L CA -0.663 54.138 54.840 -0.064 0.000 0.843 177 L CB 0.416 42.368 42.059 -0.178 0.000 1.107 177 L HN 0.747 nan 8.230 nan 0.000 0.487 178 L N 4.682 125.962 121.223 0.095 0.000 2.698 178 L HA -0.027 4.309 4.340 -0.006 0.000 0.272 178 L C -0.145 176.798 176.870 0.121 0.000 1.154 178 L CA 0.269 55.167 54.840 0.096 0.000 0.964 178 L CB -0.267 41.874 42.059 0.137 0.000 1.272 178 L HN 0.361 nan 8.230 nan 0.000 0.483 179 K N 5.428 125.753 120.400 -0.125 0.000 2.154 179 K HA 0.560 4.877 4.320 -0.006 0.000 0.264 179 K C -0.518 175.693 176.600 -0.648 0.000 1.008 179 K CA -0.165 55.742 56.287 -0.633 0.000 0.937 179 K CB 0.633 32.742 32.500 -0.652 0.000 1.002 179 K HN 0.474 nan 8.250 nan 0.000 0.469 180 I N 1.459 121.368 120.570 -1.101 0.000 2.441 180 I HA 0.173 4.339 4.170 -0.006 0.000 0.295 180 I C -0.299 175.590 176.117 -0.380 0.000 0.994 180 I CA -0.361 60.699 61.300 -0.400 0.000 1.144 180 I CB 1.875 39.866 38.000 -0.015 0.000 1.314 180 I HN 0.642 nan 8.210 nan 0.000 0.445 181 D N 2.941 123.246 120.400 -0.159 0.000 2.433 181 D HA 0.161 4.798 4.640 -0.006 0.000 0.211 181 D C -0.650 175.647 176.300 -0.005 0.000 1.114 181 D CA -0.094 53.842 54.000 -0.108 0.000 0.837 181 D CB -0.044 40.703 40.800 -0.089 0.000 0.984 181 D HN 0.631 nan 8.370 nan 0.000 0.505 182 N N -1.686 117.041 118.700 0.046 0.000 3.533 182 N HA -0.002 4.735 4.740 -0.006 0.000 0.229 182 N C 0.162 175.735 175.510 0.104 0.000 1.418 182 N CA -0.805 52.291 53.050 0.077 0.000 0.880 182 N CB 1.226 39.753 38.487 0.067 0.000 1.415 182 N HN -0.226 nan 8.380 nan 0.000 0.491 183 E N -0.086 120.173 120.200 0.098 0.000 2.048 183 E HA -0.329 4.018 4.350 -0.006 0.000 0.202 183 E C 0.210 176.880 176.600 0.116 0.000 1.021 183 E CA 2.494 58.955 56.400 0.102 0.000 0.825 183 E CB -0.267 29.485 29.700 0.086 0.000 0.756 183 E HN 0.626 nan 8.360 nan 0.000 0.454 184 D N 0.086 120.560 120.400 0.122 0.000 2.106 184 D HA -0.240 4.396 4.640 -0.006 0.000 0.191 184 D C 1.884 178.308 176.300 0.207 0.000 0.997 184 D CA 1.464 55.557 54.000 0.156 0.000 0.834 184 D CB -0.474 40.415 40.800 0.147 0.000 0.956 184 D HN 0.445 nan 8.370 nan 0.000 0.448 185 E N 0.337 120.672 120.200 0.224 0.000 2.409 185 E HA -0.148 4.199 4.350 -0.006 0.000 0.198 185 E C 2.094 178.801 176.600 0.178 0.000 1.024 185 E CA 0.255 56.810 56.400 0.259 0.000 0.861 185 E CB 0.039 29.912 29.700 0.289 0.000 0.788 185 E HN 0.195 nan 8.360 nan 0.000 0.521 186 L N 0.429 121.743 121.223 0.152 0.000 2.189 186 L HA 0.053 4.389 4.340 -0.006 0.000 0.199 186 L C 2.024 178.948 176.870 0.091 0.000 1.074 186 L CA 1.101 56.014 54.840 0.122 0.000 0.783 186 L CB -0.276 41.858 42.059 0.125 0.000 0.955 186 L HN -0.179 nan 8.230 nan 0.000 0.460 187 K N -0.036 120.424 120.400 0.100 0.000 2.107 187 K HA -0.280 4.036 4.320 -0.006 0.000 0.211 187 K C 2.140 178.778 176.600 0.064 0.000 1.049 187 K CA 2.372 58.705 56.287 0.077 0.000 0.927 187 K CB -1.014 31.539 32.500 0.089 0.000 0.714 187 K HN 0.488 nan 8.250 nan 0.000 0.452 188 F N 0.862 120.754 119.950 -0.096 0.000 2.163 188 F HA -0.045 4.479 4.527 -0.005 0.000 0.297 188 F C 1.942 177.606 175.800 -0.227 0.000 1.094 188 F CA 0.931 58.806 58.000 -0.209 0.000 1.290 188 F CB -0.187 38.519 39.000 -0.491 0.000 1.017 188 F HN -0.097 nan 8.300 nan 0.000 0.483 189 L N 0.253 121.441 121.223 -0.059 0.000 2.265 189 L HA -0.188 4.148 4.340 -0.006 0.000 0.215 189 L C 2.343 179.090 176.870 -0.206 0.000 1.117 189 L CA 1.186 55.914 54.840 -0.187 0.000 0.782 189 L CB -0.620 41.419 42.059 -0.033 0.000 0.914 189 L HN 0.117 nan 8.230 nan 0.000 0.441 190 K N -0.272 120.055 120.400 -0.122 0.000 2.057 190 K HA -0.099 4.217 4.320 -0.006 0.000 0.206 190 K C 1.956 178.468 176.600 -0.146 0.000 1.050 190 K CA 0.918 57.150 56.287 -0.091 0.000 0.935 190 K CB 0.069 32.548 32.500 -0.035 0.000 0.715 190 K HN 0.151 nan 8.250 nan 0.000 0.439 191 L N 0.600 121.706 121.223 -0.194 0.000 2.179 191 L HA -0.073 4.264 4.340 -0.006 0.000 0.208 191 L C 2.288 178.989 176.870 -0.281 0.000 1.096 191 L CA 1.028 55.754 54.840 -0.190 0.000 0.779 191 L CB -0.998 40.960 42.059 -0.169 0.000 0.922 191 L HN 0.198 nan 8.230 nan 0.000 0.443 192 L N -0.459 120.447 121.223 -0.527 0.000 2.023 192 L HA 0.000 4.337 4.340 -0.006 0.000 0.205 192 L C 1.108 177.750 176.870 -0.380 0.000 1.073 192 L CA 0.864 55.359 54.840 -0.575 0.000 0.745 192 L CB 0.101 41.585 42.059 -0.957 0.000 0.900 192 L HN -0.157 nan 8.230 nan 0.000 0.435 193 V N 1.550 121.254 119.914 -0.349 0.000 2.637 193 V HA 0.136 4.252 4.120 -0.006 0.000 0.296 193 V C -2.024 173.936 176.094 -0.223 0.000 1.046 193 V CA -1.175 60.943 62.300 -0.303 0.000 1.066 193 V CB 0.567 32.188 31.823 -0.337 0.000 0.968 193 V HN 0.228 nan 8.190 nan 0.000 0.483 194 P HA 0.071 nan 4.420 nan 0.000 0.271 194 P C -0.189 177.125 177.300 0.023 0.000 1.233 194 P CA 0.121 63.134 63.100 -0.145 0.000 0.764 194 P CB 0.493 32.118 31.700 -0.124 0.000 0.825 195 S N 3.198 118.886 115.700 -0.020 0.000 3.799 195 S HA -0.087 4.379 4.470 -0.006 0.000 0.454 195 S C 0.116 174.721 174.600 0.008 0.000 1.130 195 S CA 1.025 59.235 58.200 0.016 0.000 0.966 195 S CB -0.839 62.328 63.200 -0.054 0.000 0.680 195 S HN 0.632 nan 8.310 nan 0.000 0.496 196 D N 1.607 122.006 120.400 -0.001 0.000 3.250 196 D HA 0.299 4.935 4.640 -0.006 0.000 0.360 196 D C -1.509 174.502 176.300 -0.483 0.000 1.486 196 D CA -0.338 53.500 54.000 -0.271 0.000 0.835 196 D CB 0.612 41.233 40.800 -0.297 0.000 1.444 196 D HN 0.405 nan 8.370 nan 0.000 0.513 197 S N -0.396 114.791 115.700 -0.856 0.000 2.500 197 S HA 0.747 5.213 4.470 -0.006 0.000 0.301 197 S C -1.449 172.591 174.600 -0.934 0.000 1.092 197 S CA -0.398 57.241 58.200 -0.935 0.000 1.030 197 S CB 0.676 62.956 63.200 -1.534 0.000 1.031 197 S HN 0.276 nan 8.310 nan 0.000 0.483 198 Y N -0.074 120.024 120.300 -0.337 0.000 2.442 198 Y HA 0.370 4.916 4.550 -0.006 0.000 0.344 198 Y C -0.763 175.162 175.900 0.041 0.000 0.976 198 Y CA -1.127 56.925 58.100 -0.080 0.000 1.040 198 Y CB 0.915 39.430 38.460 0.092 0.000 1.228 198 Y HN 0.683 nan 8.280 nan 0.000 0.451 199 W N 6.322 127.799 121.300 0.295 0.000 2.546 199 W HA 0.417 5.074 4.660 -0.005 0.000 0.323 199 W C 0.385 177.024 176.519 0.200 0.000 1.272 199 W CA -0.385 57.132 57.345 0.287 0.000 1.404 199 W CB 0.425 30.035 29.460 0.250 0.000 1.411 199 W HN 0.424 nan 8.180 nan 0.000 0.480 200 I N 0.863 121.768 120.570 0.559 0.000 3.210 200 I HA 0.740 4.907 4.170 -0.006 0.000 0.316 200 I C 0.989 177.375 176.117 0.449 0.000 1.067 200 I CA -0.912 60.652 61.300 0.439 0.000 1.047 200 I CB 1.505 39.754 38.000 0.416 0.000 1.352 200 I HN 0.434 nan 8.210 nan 0.000 0.565 201 G N 2.992 112.101 108.800 0.513 0.000 3.814 201 G HA2 0.412 4.369 3.960 -0.006 0.000 0.293 201 G HA3 0.412 4.369 3.960 -0.006 0.000 0.293 201 G C -0.568 174.549 174.900 0.362 0.000 1.243 201 G CA -0.083 45.245 45.100 0.380 0.000 1.053 201 G HN 0.481 nan 8.290 nan 0.000 0.562 202 L N 1.160 122.458 121.223 0.125 0.000 2.346 202 L HA 0.872 5.209 4.340 -0.006 0.000 0.274 202 L C -0.135 176.804 176.870 0.115 0.000 1.007 202 L CA -0.257 54.343 54.840 -0.401 0.000 0.818 202 L CB 2.257 43.552 42.059 -1.274 0.000 1.284 202 L HN 0.179 nan 8.230 nan 0.000 0.424 203 S N 2.640 118.439 115.700 0.166 0.000 2.694 203 S HA 0.376 4.843 4.470 -0.006 0.000 0.273 203 S C -1.533 173.163 174.600 0.161 0.000 1.180 203 S CA -0.733 57.575 58.200 0.181 0.000 0.864 203 S CB 0.173 62.987 63.200 -0.643 0.000 1.198 203 S HN 0.682 nan 8.310 nan 0.000 0.499 204 Y N 1.654 121.690 120.300 -0.440 0.000 2.326 204 Y HA 0.552 5.098 4.550 -0.006 0.000 0.337 204 Y C -0.407 175.277 175.900 -0.360 0.000 1.023 204 Y CA -0.115 57.596 58.100 -0.648 0.000 1.143 204 Y CB 1.139 39.038 38.460 -0.935 0.000 1.183 204 Y HN 0.888 nan 8.280 nan 0.000 0.485 205 D N 5.764 125.750 120.400 -0.690 0.000 2.412 205 D HA 0.209 4.846 4.640 -0.006 0.000 0.224 205 D C 0.348 176.086 176.300 -0.937 0.000 1.093 205 D CA 0.193 53.870 54.000 -0.537 0.000 0.850 205 D CB 0.283 40.906 40.800 -0.295 0.000 1.046 205 D HN 0.764 nan 8.370 nan 0.000 0.507 206 N N 3.410 121.817 118.700 -0.488 0.000 3.524 206 N HA -0.251 4.485 4.740 -0.006 0.000 0.225 206 N C -0.239 175.188 175.510 -0.138 0.000 0.435 206 N CA 1.534 54.504 53.050 -0.134 0.000 2.223 206 N CB -0.794 37.610 38.487 -0.139 0.000 1.577 206 N HN 0.360 nan 8.380 nan 0.000 0.345 207 K N 0.290 120.598 120.400 -0.154 0.000 2.493 207 K HA 0.341 4.658 4.320 -0.006 0.000 0.207 207 K C 0.098 176.624 176.600 -0.124 0.000 1.033 207 K CA 0.102 56.326 56.287 -0.105 0.000 1.161 207 K CB 0.435 32.895 32.500 -0.066 0.000 0.873 207 K HN 0.182 nan 8.250 nan 0.000 0.491 208 K N -0.055 120.221 120.400 -0.206 0.000 2.618 208 K HA 0.084 4.400 4.320 -0.006 0.000 0.205 208 K C -0.800 175.673 176.600 -0.212 0.000 1.445 208 K CA 0.096 56.280 56.287 -0.171 0.000 1.034 208 K CB 0.905 33.315 32.500 -0.151 0.000 1.209 208 K HN -0.037 nan 8.250 nan 0.000 0.627 209 K N 1.943 122.146 120.400 -0.329 0.000 3.257 209 K HA -0.192 4.125 4.320 -0.006 0.000 0.270 209 K C -0.793 175.615 176.600 -0.320 0.000 0.984 209 K CA 0.951 57.087 56.287 -0.252 0.000 0.739 209 K CB -1.005 31.491 32.500 -0.007 0.000 1.351 209 K HN 0.109 nan 8.250 nan 0.000 0.463 210 D N -0.735 119.242 120.400 -0.706 0.000 2.787 210 D HA 0.095 4.732 4.640 -0.006 0.000 0.215 210 D C -0.697 175.307 176.300 -0.493 0.000 1.246 210 D CA -0.622 53.087 54.000 -0.485 0.000 0.798 210 D CB 0.497 41.228 40.800 -0.114 0.000 1.649 210 D HN 0.134 nan 8.370 nan 0.000 0.507 211 W N 2.120 123.303 121.300 -0.195 0.000 2.568 211 W HA 0.200 4.857 4.660 -0.005 0.000 0.341 211 W C 0.711 177.123 176.519 -0.178 0.000 1.009 211 W CA 0.159 57.412 57.345 -0.153 0.000 1.098 211 W CB 0.007 29.416 29.460 -0.084 0.000 1.095 211 W HN 0.376 nan 8.180 nan 0.000 0.566 212 A N 3.773 126.610 122.820 0.029 0.000 2.606 212 A HA 0.673 4.990 4.320 -0.006 0.000 0.293 212 A C -1.967 175.605 177.584 -0.021 0.000 1.082 212 A CA -1.161 50.869 52.037 -0.011 0.000 0.685 212 A CB 0.546 19.572 19.000 0.043 0.000 1.284 212 A HN 0.507 nan 8.150 nan 0.000 0.408 213 W N 1.120 122.509 121.300 0.148 0.000 2.322 213 W HA 0.457 5.113 4.660 -0.006 0.000 0.307 213 W C 0.971 177.566 176.519 0.126 0.000 1.220 213 W CA -0.098 57.338 57.345 0.151 0.000 1.210 213 W CB 0.908 30.430 29.460 0.104 0.000 1.223 213 W HN 0.694 nan 8.180 nan 0.000 0.511 214 I N 5.081 125.874 120.570 0.373 0.000 2.928 214 I HA -0.369 3.797 4.170 -0.006 0.000 0.170 214 I C -0.255 175.958 176.117 0.160 0.000 0.935 214 I CA 0.901 62.329 61.300 0.215 0.000 2.637 214 I CB -0.874 37.187 38.000 0.102 0.000 0.741 214 I HN 0.731 nan 8.210 nan 0.000 0.369 215 N N 2.872 121.655 118.700 0.139 0.000 3.312 215 N HA -0.195 4.542 4.740 -0.006 0.000 0.248 215 N C 0.015 175.592 175.510 0.112 0.000 1.126 215 N CA 0.808 53.915 53.050 0.096 0.000 0.690 215 N CB -2.292 36.230 38.487 0.058 0.000 1.126 215 N HN 0.855 nan 8.380 nan 0.000 0.570 216 N N 0.339 119.121 118.700 0.135 0.000 2.942 216 N HA -0.179 4.557 4.740 -0.006 0.000 0.284 216 N C 1.066 176.677 175.510 0.169 0.000 1.019 216 N CA 1.322 54.469 53.050 0.163 0.000 0.879 216 N CB -0.514 38.036 38.487 0.105 0.000 0.917 216 N HN 0.608 nan 8.380 nan 0.000 0.606 217 G N 0.365 109.283 108.800 0.197 0.000 2.785 217 G HA2 0.135 4.092 3.960 -0.006 0.000 0.256 217 G HA3 0.135 4.092 3.960 -0.006 0.000 0.256 217 G C -2.123 172.829 174.900 0.086 0.000 1.248 217 G CA -0.793 44.358 45.100 0.085 0.000 0.914 217 G HN 0.210 nan 8.290 nan 0.000 0.580 218 P HA 0.317 nan 4.420 nan 0.000 0.282 218 P C -0.525 176.742 177.300 -0.054 0.000 1.274 218 P CA -0.078 63.029 63.100 0.012 0.000 0.770 218 P CB 1.462 33.163 31.700 0.001 0.000 0.867 219 S N 2.666 118.370 115.700 0.007 0.000 2.532 219 S HA 0.348 4.815 4.470 -0.006 0.000 0.301 219 S C 0.422 175.055 174.600 0.054 0.000 1.083 219 S CA -0.774 57.417 58.200 -0.015 0.000 1.025 219 S CB 1.024 64.239 63.200 0.024 0.000 1.056 219 S HN 0.200 nan 8.310 nan 0.000 0.494 220 K N 2.113 122.536 120.400 0.039 0.000 2.446 220 K HA 0.220 4.536 4.320 -0.006 0.000 0.203 220 K C -0.569 176.081 176.600 0.083 0.000 1.027 220 K CA -0.201 56.122 56.287 0.059 0.000 1.166 220 K CB -0.055 32.470 32.500 0.041 0.000 0.869 220 K HN 0.434 nan 8.250 nan 0.000 0.504 221 L N 1.410 122.701 121.223 0.113 0.000 2.262 221 L HA 0.292 4.629 4.340 -0.006 0.000 0.288 221 L C -0.517 176.458 176.870 0.174 0.000 1.035 221 L CA -0.521 54.406 54.840 0.145 0.000 0.820 221 L CB 0.902 43.072 42.059 0.184 0.000 1.204 221 L HN 0.024 nan 8.230 nan 0.000 0.424 222 A N 6.529 129.432 122.820 0.138 0.000 2.539 222 A HA 0.435 4.752 4.320 -0.006 0.000 0.306 222 A C 0.051 177.716 177.584 0.136 0.000 1.392 222 A CA -0.634 51.484 52.037 0.134 0.000 1.060 222 A CB -0.941 18.120 19.000 0.102 0.000 1.134 222 A HN 0.846 nan 8.150 nan 0.000 0.542 223 L N 1.463 122.779 121.223 0.155 0.000 2.601 223 L HA 0.049 4.386 4.340 -0.006 0.000 0.277 223 L C 0.540 177.492 176.870 0.137 0.000 1.219 223 L CA 0.181 55.102 54.840 0.136 0.000 0.915 223 L CB 0.069 42.171 42.059 0.071 0.000 1.160 223 L HN 0.672 nan 8.230 nan 0.000 0.494 224 N N 2.609 121.385 118.700 0.127 0.000 2.719 224 N HA 0.002 4.739 4.740 -0.006 0.000 0.243 224 N C 0.619 176.152 175.510 0.038 0.000 1.104 224 N CA 0.031 53.123 53.050 0.069 0.000 0.981 224 N CB 1.004 39.504 38.487 0.022 0.000 1.290 224 N HN 0.967 nan 8.380 nan 0.000 0.513 225 T N 2.860 117.491 114.554 0.128 0.000 2.896 225 T HA -0.028 4.319 4.350 -0.006 0.000 0.263 225 T C 1.750 176.552 174.700 0.170 0.000 1.050 225 T CA 0.600 62.854 62.100 0.257 0.000 1.140 225 T CB -0.053 69.041 68.868 0.376 0.000 0.877 225 T HN 0.618 nan 8.240 nan 0.000 0.457 226 M N 1.014 120.666 119.600 0.088 0.000 3.217 226 M HA 0.077 4.553 4.480 -0.006 0.000 0.176 226 M C -0.082 176.181 176.300 -0.063 0.000 1.325 226 M CA 1.078 56.396 55.300 0.031 0.000 1.403 226 M CB -0.774 31.841 32.600 0.026 0.000 1.622 226 M HN 0.134 nan 8.290 nan 0.000 0.445 227 K N -0.396 119.902 120.400 -0.170 0.000 2.582 227 K HA 0.206 4.522 4.320 -0.006 0.000 0.191 227 K C -0.952 175.290 176.600 -0.596 0.000 1.593 227 K CA 0.003 56.074 56.287 -0.360 0.000 1.040 227 K CB 0.272 32.491 32.500 -0.468 0.000 1.374 227 K HN 0.384 nan 8.250 nan 0.000 0.608 228 Y N 1.121 121.511 120.300 0.149 0.000 2.361 228 Y HA 0.393 4.939 4.550 -0.006 0.000 0.332 228 Y C 0.659 176.690 175.900 0.218 0.000 1.101 228 Y CA -0.881 57.346 58.100 0.211 0.000 1.137 228 Y CB 1.063 39.694 38.460 0.287 0.000 1.207 228 Y HN -0.170 nan 8.280 nan 0.000 0.463 229 N N 2.987 121.880 118.700 0.322 0.000 2.511 229 N HA 0.176 4.912 4.740 -0.006 0.000 0.249 229 N C 0.324 175.933 175.510 0.166 0.000 0.971 229 N CA -0.310 52.849 53.050 0.181 0.000 0.938 229 N CB 0.865 39.421 38.487 0.114 0.000 1.131 229 N HN 0.613 nan 8.380 nan 0.000 0.505 230 I N 2.509 123.119 120.570 0.067 0.000 2.300 230 I HA -0.250 3.917 4.170 -0.006 0.000 0.252 230 I C 2.211 178.283 176.117 -0.076 0.000 1.119 230 I CA 1.038 62.282 61.300 -0.093 0.000 1.384 230 I CB -0.353 37.471 38.000 -0.292 0.000 1.062 230 I HN 0.390 nan 8.210 nan 0.000 0.426 231 R N 1.120 121.600 120.500 -0.033 0.000 2.096 231 R HA -0.186 4.150 4.340 -0.006 0.000 0.240 231 R C 1.917 178.221 176.300 0.007 0.000 1.139 231 R CA 1.816 57.901 56.100 -0.024 0.000 0.952 231 R CB -0.599 29.695 30.300 -0.010 0.000 0.854 231 R HN 0.378 nan 8.270 nan 0.000 0.436 232 D N -0.852 119.578 120.400 0.050 0.000 2.280 232 D HA -0.058 4.579 4.640 -0.006 0.000 0.206 232 D C 0.623 176.985 176.300 0.104 0.000 0.988 232 D CA 1.784 55.837 54.000 0.089 0.000 0.886 232 D CB -0.011 40.867 40.800 0.131 0.000 0.914 232 D HN 0.467 nan 8.370 nan 0.000 0.473 233 G N -2.037 106.810 108.800 0.079 0.000 2.343 233 G HA2 0.330 4.287 3.960 -0.006 0.000 0.298 233 G HA3 0.330 4.287 3.960 -0.006 0.000 0.298 233 G C 0.070 175.006 174.900 0.061 0.000 1.644 233 G CA -0.288 44.871 45.100 0.098 0.000 0.958 233 G HN 0.084 nan 8.290 nan 0.000 0.702 234 G N -1.039 107.728 108.800 -0.054 0.000 3.702 234 G HA2 0.474 4.431 3.960 -0.006 0.000 0.288 234 G HA3 0.474 4.431 3.960 -0.006 0.000 0.288 234 G C 0.018 174.779 174.900 -0.232 0.000 1.193 234 G CA 0.221 45.206 45.100 -0.192 0.000 0.952 234 G HN 1.124 nan 8.290 nan 0.000 0.544 235 c N 0.090 118.701 118.600 0.018 0.000 2.924 235 c HA 0.376 4.943 4.570 -0.006 0.000 0.400 235 c C -0.111 174.180 174.090 0.335 0.000 1.032 235 c CA -1.237 54.924 56.329 -0.280 0.000 1.236 235 c CB 0.690 42.589 42.510 -1.019 0.000 1.660 235 c HN 0.473 nan 8.230 nan 0.000 0.510 236 M N 4.418 124.140 119.600 0.205 0.000 2.239 236 M HA 0.557 5.034 4.480 -0.006 0.000 0.348 236 M C -0.337 176.299 176.300 0.559 0.000 1.239 236 M CA 0.444 55.809 55.300 0.110 0.000 1.114 236 M CB 0.342 32.781 32.600 -0.268 0.000 1.641 236 M HN 0.655 nan 8.290 nan 0.000 0.453 237 L N 2.980 124.376 121.223 0.288 0.000 2.333 237 L HA 0.662 4.999 4.340 -0.006 0.000 0.263 237 L C -1.181 175.726 176.870 0.061 0.000 1.014 237 L CA -1.172 53.775 54.840 0.177 0.000 0.820 237 L CB 1.336 43.257 42.059 -0.231 0.000 1.352 237 L HN 0.544 nan 8.230 nan 0.000 0.421 238 L N 2.175 123.463 121.223 0.109 0.000 2.290 238 L HA 0.406 4.743 4.340 -0.006 0.000 0.284 238 L C 0.162 177.067 176.870 0.059 0.000 1.078 238 L CA 0.609 55.506 54.840 0.095 0.000 0.815 238 L CB 1.514 43.668 42.059 0.159 0.000 1.162 238 L HN 1.042 nan 8.230 nan 0.000 0.435 239 S N 4.005 119.711 115.700 0.010 0.000 2.758 239 S HA 0.383 4.849 4.470 -0.006 0.000 0.292 239 S C 0.482 175.099 174.600 0.028 0.000 1.131 239 S CA -0.607 57.599 58.200 0.010 0.000 0.997 239 S CB 1.228 64.397 63.200 -0.051 0.000 1.111 239 S HN 0.775 nan 8.310 nan 0.000 0.552 240 K N 0.488 120.895 120.400 0.012 0.000 2.498 240 K HA 0.204 4.520 4.320 -0.006 0.000 0.207 240 K C 0.848 177.440 176.600 -0.013 0.000 1.033 240 K CA 0.033 56.315 56.287 -0.008 0.000 1.138 240 K CB -0.071 32.410 32.500 -0.033 0.000 0.860 240 K HN 0.575 nan 8.250 nan 0.000 0.490 241 T N -0.928 113.623 114.554 -0.005 0.000 3.074 241 T HA 0.143 4.490 4.350 -0.006 0.000 0.181 241 T C 0.743 175.454 174.700 0.018 0.000 0.714 241 T CA -0.279 61.822 62.100 0.002 0.000 2.341 241 T CB 0.069 68.936 68.868 -0.002 0.000 2.346 241 T HN 0.365 nan 8.240 nan 0.000 0.391 242 R N 0.068 120.586 120.500 0.030 0.000 3.055 242 R HA 0.486 4.822 4.340 -0.006 0.000 0.231 242 R C -0.530 175.797 176.300 0.045 0.000 1.443 242 R CA -0.814 55.316 56.100 0.050 0.000 1.063 242 R CB -0.483 29.862 30.300 0.075 0.000 1.514 242 R HN 0.398 nan 8.270 nan 0.000 0.510 243 L N 2.506 123.763 121.223 0.056 0.000 2.653 243 L HA 0.042 4.379 4.340 -0.006 0.000 0.288 243 L C 0.210 177.045 176.870 -0.058 0.000 1.243 243 L CA 1.466 56.307 54.840 0.003 0.000 0.906 243 L CB -0.799 41.274 42.059 0.024 0.000 1.154 243 L HN 0.779 nan 8.230 nan 0.000 0.498 244 D N 2.293 122.606 120.400 -0.144 0.000 2.734 244 D HA 0.117 4.753 4.640 -0.006 0.000 0.224 244 D C -1.147 175.053 176.300 -0.167 0.000 1.222 244 D CA -0.610 53.271 54.000 -0.199 0.000 0.761 244 D CB 1.246 42.045 40.800 -0.001 0.000 1.569 244 D HN 0.483 nan 8.370 nan 0.000 0.477 245 N N 2.384 120.961 118.700 -0.205 0.000 2.476 245 N HA 0.582 5.319 4.740 -0.006 0.000 0.275 245 N C -0.500 175.120 175.510 0.183 0.000 1.190 245 N CA 0.042 53.112 53.050 0.034 0.000 0.977 245 N CB 2.123 40.657 38.487 0.079 0.000 1.200 245 N HN 0.602 nan 8.380 nan 0.000 0.515 246 D N -1.594 118.989 120.400 0.306 0.000 3.213 246 D HA 0.152 4.788 4.640 -0.006 0.000 0.357 246 D C -1.434 175.058 176.300 0.321 0.000 1.446 246 D CA -0.473 53.693 54.000 0.275 0.000 0.893 246 D CB 0.725 41.687 40.800 0.271 0.000 1.466 246 D HN 0.550 nan 8.370 nan 0.000 0.541 247 N N 0.523 119.381 118.700 0.264 0.000 2.458 247 N HA 0.158 4.895 4.740 -0.006 0.000 0.270 247 N C 0.610 176.288 175.510 0.279 0.000 1.102 247 N CA -0.091 53.074 53.050 0.192 0.000 0.967 247 N CB 0.738 39.282 38.487 0.095 0.000 1.078 247 N HN 0.322 nan 8.380 nan 0.000 0.471 248 c N 0.788 119.435 118.600 0.078 0.000 2.477 248 c HA -0.005 4.561 4.570 -0.006 0.000 0.321 248 c C 1.018 175.126 174.090 0.029 0.000 1.369 248 c CA -0.072 56.215 56.329 -0.069 0.000 1.607 248 c CB -2.292 40.058 42.510 -0.267 0.000 1.632 248 c HN 0.812 nan 8.230 nan 0.000 0.597 249 D N -2.251 118.218 120.400 0.115 0.000 2.497 249 D HA 0.078 4.714 4.640 -0.006 0.000 0.256 249 D C 0.330 176.685 176.300 0.091 0.000 1.273 249 D CA -0.363 53.691 54.000 0.090 0.000 0.812 249 D CB -0.129 40.698 40.800 0.046 0.000 1.190 249 D HN 0.165 nan 8.370 nan 0.000 0.524 250 K N 0.378 120.842 120.400 0.107 0.000 2.286 250 K HA 0.402 4.719 4.320 -0.006 0.000 0.256 250 K C -0.576 175.894 176.600 -0.218 0.000 0.999 250 K CA 0.043 56.266 56.287 -0.106 0.000 0.908 250 K CB 0.600 32.961 32.500 -0.232 0.000 0.981 250 K HN -0.037 nan 8.250 nan 0.000 0.500 251 S N 2.130 117.547 115.700 -0.472 0.000 2.659 251 S HA 0.502 4.969 4.470 -0.006 0.000 0.312 251 S C -1.145 173.363 174.600 -0.153 0.000 1.114 251 S CA -0.676 57.385 58.200 -0.232 0.000 1.063 251 S CB 0.297 63.514 63.200 0.028 0.000 0.996 251 S HN 0.457 nan 8.310 nan 0.000 0.478 252 F N 0.859 120.858 119.950 0.080 0.000 2.922 252 F HA 0.607 5.131 4.527 -0.005 0.000 0.345 252 F C -0.380 175.427 175.800 0.010 0.000 1.209 252 F CA -1.538 56.388 58.000 -0.123 0.000 1.018 252 F CB 0.974 39.639 39.000 -0.557 0.000 1.472 252 F HN 0.272 nan 8.300 nan 0.000 0.521 253 I N 0.925 121.603 120.570 0.181 0.000 2.437 253 I HA 0.251 4.418 4.170 -0.006 0.000 0.298 253 I C -0.898 175.397 176.117 0.297 0.000 0.984 253 I CA -0.490 60.924 61.300 0.191 0.000 1.214 253 I CB 1.335 39.420 38.000 0.142 0.000 1.365 253 I HN 0.382 nan 8.210 nan 0.000 0.469 254 c N 6.709 125.464 118.600 0.258 0.000 2.499 254 c HA 0.395 4.961 4.570 -0.006 0.000 0.386 254 c C 0.392 174.486 174.090 0.007 0.000 1.293 254 c CA -0.722 55.725 56.329 0.196 0.000 1.884 254 c CB -1.273 41.319 42.510 0.135 0.000 2.509 254 c HN 0.433 nan 8.230 nan 0.000 0.566 255 I N 2.898 123.448 120.570 -0.033 0.000 2.307 255 I HA 0.196 4.362 4.170 -0.006 0.000 0.287 255 I C -0.022 176.016 176.117 -0.132 0.000 1.054 255 I CA 0.173 61.296 61.300 -0.295 0.000 1.218 255 I CB 0.197 37.946 38.000 -0.417 0.000 1.398 255 I HN 0.639 nan 8.210 nan 0.000 0.475 256 c N 5.245 123.761 118.600 -0.140 0.000 2.394 256 c HA 0.623 5.189 4.570 -0.006 0.000 0.362 256 c C 1.085 175.093 174.090 -0.136 0.000 1.268 256 c CA -0.463 55.814 56.329 -0.087 0.000 1.828 256 c CB -0.420 42.081 42.510 -0.014 0.000 2.442 256 c HN 0.911 nan 8.230 nan 0.000 0.549 257 G N 2.634 111.329 108.800 -0.175 0.000 2.416 257 G HA2 0.613 4.570 3.960 -0.006 0.000 0.329 257 G HA3 0.613 4.570 3.960 -0.006 0.000 0.329 257 G C -1.165 173.572 174.900 -0.271 0.000 1.173 257 G CA -0.317 44.603 45.100 -0.300 0.000 0.929 257 G HN 0.581 nan 8.290 nan 0.000 0.475 258 K N 0.548 120.765 120.400 -0.305 0.000 2.259 258 K HA 0.467 4.784 4.320 -0.006 0.000 0.252 258 K C 0.181 176.637 176.600 -0.239 0.000 0.936 258 K CA -0.830 55.312 56.287 -0.242 0.000 0.810 258 K CB 1.041 33.408 32.500 -0.222 0.000 1.143 258 K HN 0.509 nan 8.250 nan 0.000 0.427 259 R N 3.437 123.828 120.500 -0.182 0.000 2.298 259 R HA 0.272 4.609 4.340 -0.006 0.000 0.310 259 R C -0.206 176.014 176.300 -0.133 0.000 1.068 259 R CA -0.838 55.173 56.100 -0.148 0.000 0.957 259 R CB 0.227 30.456 30.300 -0.118 0.000 1.003 259 R HN 0.274 nan 8.270 nan 0.000 0.454 260 L N 2.947 124.092 121.223 -0.129 0.000 2.455 260 L HA -0.003 4.333 4.340 -0.006 0.000 0.272 260 L C 0.757 177.579 176.870 -0.081 0.000 1.174 260 L CA 0.609 55.379 54.840 -0.116 0.000 0.869 260 L CB 0.613 42.598 42.059 -0.124 0.000 1.130 260 L HN 0.644 nan 8.230 nan 0.000 0.474 261 D N 2.178 122.539 120.400 -0.065 0.000 2.325 261 D HA 0.107 4.744 4.640 -0.006 0.000 0.225 261 D C 0.315 176.612 176.300 -0.005 0.000 1.096 261 D CA 0.453 54.431 54.000 -0.035 0.000 0.844 261 D CB 0.303 41.084 40.800 -0.032 0.000 0.925 261 D HN 0.577 nan 8.370 nan 0.000 0.513 262 K N -1.182 119.216 120.400 -0.003 0.000 2.806 262 K HA 0.010 4.327 4.320 -0.006 0.000 0.293 262 K C -1.163 175.471 176.600 0.057 0.000 1.135 262 K CA -0.811 55.510 56.287 0.056 0.000 0.960 262 K CB -0.379 32.162 32.500 0.068 0.000 1.374 262 K HN -0.218 nan 8.250 nan 0.000 0.400 263 F N 4.583 124.490 119.950 -0.071 0.000 2.604 263 F HA 0.057 4.580 4.527 -0.006 0.000 0.390 263 F C -1.521 174.124 175.800 -0.260 0.000 1.053 263 F CA -0.650 57.226 58.000 -0.206 0.000 1.256 263 F CB 0.598 39.380 39.000 -0.364 0.000 0.996 263 F HN 0.424 nan 8.300 nan 0.000 0.564 264 P HA -0.011 nan 4.420 nan 0.000 0.238 264 P C -0.415 176.771 177.300 -0.189 0.000 1.729 264 P CA 0.280 63.190 63.100 -0.317 0.000 1.055 264 P CB -0.562 30.942 31.700 -0.326 0.000 1.980 265 H N 0.000 119.178 119.070 0.180 0.000 2.539 265 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 265 H CA 0.000 56.138 56.048 0.149 0.000 1.023 265 H CB 0.000 29.839 29.762 0.128 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496