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 1c3h_1_E DATA FIRST_RESID 111 DATA SEQUENCE AYMYRSAFSV GLETRVTVPN VPIRFTKIFY NQQNHYDGST GKFYCNIPGL DATA SEQUENCE YYFSYHITVY MKDVKVSLFK KDKAVLFTYD QYQEKNVDQA SGSVLLHLEV DATA SEQUENCE GDQVWLQVYG DGDHNGLYAD NVNDSTFTGF LLYHDTN 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 111 A HA 0.000 nan 4.320 nan 0.000 0.244 111 A C 0.000 177.630 177.584 0.076 0.000 1.274 111 A CA 0.000 52.083 52.037 0.077 0.000 0.836 111 A CB 0.000 19.055 19.000 0.091 0.000 0.831 112 Y N 1.694 121.989 120.300 -0.010 0.000 2.442 112 Y HA 0.537 5.087 4.550 -0.000 0.000 0.330 112 Y C 0.318 176.170 175.900 -0.079 0.000 1.129 112 Y CA 0.169 58.215 58.100 -0.089 0.000 1.365 112 Y CB 0.552 38.903 38.460 -0.181 0.000 1.233 112 Y HN 0.543 nan 8.280 nan 0.000 0.529 113 M N 7.372 126.510 119.600 -0.770 0.000 2.129 113 M HA 0.151 4.631 4.480 0.000 0.000 0.348 113 M C -1.526 174.378 176.300 -0.660 0.000 1.116 113 M CA -0.499 54.528 55.300 -0.456 0.000 1.022 113 M CB 0.719 33.147 32.600 -0.286 0.000 1.599 113 M HN 0.634 nan 8.290 nan 0.000 0.449 114 Y N 3.687 123.855 120.300 -0.221 0.000 2.539 114 Y HA 0.290 4.840 4.550 0.000 0.000 0.352 114 Y C 0.365 176.272 175.900 0.012 0.000 1.004 114 Y CA 0.039 58.109 58.100 -0.050 0.000 1.278 114 Y CB 0.292 38.730 38.460 -0.037 0.000 1.136 114 Y HN 0.416 nan 8.280 nan 0.000 0.528 115 R N 1.895 122.468 120.500 0.122 0.000 2.494 115 R HA 0.664 5.004 4.340 0.000 0.000 0.305 115 R C -0.756 175.724 176.300 0.300 0.000 0.959 115 R CA -0.890 55.306 56.100 0.159 0.000 0.864 115 R CB 2.010 32.359 30.300 0.081 0.000 1.159 115 R HN 0.474 nan 8.270 nan 0.000 0.446 116 S N 1.422 117.343 115.700 0.369 0.000 2.461 116 S HA 0.629 5.099 4.470 0.000 0.000 0.245 116 S C -1.729 173.206 174.600 0.559 0.000 1.039 116 S CA -0.394 58.178 58.200 0.620 0.000 1.077 116 S CB 0.971 64.711 63.200 0.900 0.000 1.171 116 S HN 0.798 nan 8.310 nan 0.000 0.433 117 A N 3.336 126.479 122.820 0.538 0.000 2.612 117 A HA 0.957 5.277 4.320 0.000 0.000 0.293 117 A C -1.479 176.460 177.584 0.591 0.000 1.075 117 A CA -0.766 51.517 52.037 0.409 0.000 0.680 117 A CB 1.120 20.221 19.000 0.168 0.000 1.279 117 A HN 1.674 nan 8.150 nan 0.000 0.411 118 F N -1.143 118.965 119.950 0.263 0.000 2.665 118 F HA 0.845 5.372 4.527 -0.000 0.000 0.308 118 F C -0.660 175.188 175.800 0.080 0.000 1.112 118 F CA -0.667 57.485 58.000 0.252 0.000 0.972 118 F CB 1.557 40.675 39.000 0.196 0.000 1.295 118 F HN 0.608 nan 8.300 nan 0.000 0.440 119 S N 2.421 118.234 115.700 0.188 0.000 2.776 119 S HA 0.751 5.221 4.470 0.000 0.000 0.284 119 S C -1.340 173.478 174.600 0.364 0.000 1.160 119 S CA -0.389 57.867 58.200 0.095 0.000 1.051 119 S CB 1.019 64.286 63.200 0.110 0.000 1.037 119 S HN 1.449 nan 8.310 nan 0.000 0.485 120 V N 1.941 122.008 119.914 0.256 0.000 3.040 120 V HA 1.086 5.206 4.120 0.000 0.000 0.312 120 V C 0.206 176.490 176.094 0.317 0.000 1.115 120 V CA -0.578 61.857 62.300 0.225 0.000 0.998 120 V CB 1.475 33.267 31.823 -0.052 0.000 1.042 120 V HN 0.861 nan 8.190 nan 0.000 0.433 121 G N 1.421 110.422 108.800 0.334 0.000 2.533 121 G HA2 0.631 4.591 3.960 0.000 0.000 0.304 121 G HA3 0.631 4.591 3.960 0.000 0.000 0.304 121 G C -1.527 173.671 174.900 0.496 0.000 1.263 121 G CA -1.074 44.313 45.100 0.478 0.000 0.964 121 G HN 0.974 nan 8.290 nan 0.000 0.479 122 L N 0.433 121.980 121.223 0.540 0.000 2.367 122 L HA 0.395 4.735 4.340 0.000 0.000 0.275 122 L C 1.029 177.965 176.870 0.110 0.000 1.129 122 L CA 0.439 55.443 54.840 0.273 0.000 0.839 122 L CB 0.825 42.990 42.059 0.176 0.000 1.133 122 L HN 0.810 nan 8.230 nan 0.000 0.453 123 E N 1.216 121.443 120.200 0.045 0.000 2.228 123 E HA 0.025 4.375 4.350 0.000 0.000 0.197 123 E C 0.739 177.317 176.600 -0.036 0.000 0.909 123 E CA 0.857 57.257 56.400 0.000 0.000 0.911 123 E CB 0.271 29.975 29.700 0.007 0.000 0.887 123 E HN 0.891 nan 8.360 nan 0.000 0.481 124 T N -0.381 114.152 114.554 -0.036 0.000 4.022 124 T HA 0.283 4.633 4.350 0.000 0.000 0.347 124 T C 0.406 175.070 174.700 -0.061 0.000 1.227 124 T CA -0.546 61.527 62.100 -0.045 0.000 0.898 124 T CB 0.385 69.229 68.868 -0.040 0.000 2.033 124 T HN -0.187 nan 8.240 nan 0.000 0.525 125 R N 0.083 120.555 120.500 -0.046 0.000 2.574 125 R HA 0.502 4.842 4.340 0.000 0.000 0.288 125 R C -1.258 175.021 176.300 -0.035 0.000 1.004 125 R CA -0.822 55.260 56.100 -0.030 0.000 0.895 125 R CB 1.588 31.894 30.300 0.011 0.000 1.191 125 R HN 0.525 nan 8.270 nan 0.000 0.444 126 V N 2.744 122.634 119.914 -0.039 0.000 2.434 126 V HA -0.032 4.088 4.120 0.000 0.000 0.281 126 V C 1.582 177.667 176.094 -0.015 0.000 1.005 126 V CA 0.862 63.131 62.300 -0.052 0.000 1.089 126 V CB 0.662 32.454 31.823 -0.051 0.000 0.978 126 V HN 0.901 nan 8.190 nan 0.000 0.474 127 T N 4.293 118.834 114.554 -0.022 0.000 3.071 127 T HA 0.110 4.460 4.350 0.000 0.000 0.239 127 T C 0.549 175.253 174.700 0.007 0.000 0.997 127 T CA 0.320 62.421 62.100 0.002 0.000 1.134 127 T CB 0.381 69.246 68.868 -0.006 0.000 0.928 127 T HN 0.323 nan 8.240 nan 0.000 0.453 128 V N 5.869 125.768 119.914 -0.025 0.000 2.432 128 V HA 0.418 4.538 4.120 0.000 0.000 0.271 128 V C -1.993 174.070 176.094 -0.051 0.000 1.046 128 V CA -1.760 60.519 62.300 -0.036 0.000 0.945 128 V CB 0.966 32.755 31.823 -0.057 0.000 0.992 128 V HN 0.449 nan 8.190 nan 0.000 0.471 129 P HA 0.255 nan 4.420 nan 0.000 0.276 129 P C -0.143 177.109 177.300 -0.080 0.000 1.261 129 P CA -0.414 62.649 63.100 -0.060 0.000 0.800 129 P CB 0.348 32.001 31.700 -0.080 0.000 1.066 130 N N -2.757 115.899 118.700 -0.073 0.000 2.696 130 N HA -0.145 4.595 4.740 0.000 0.000 0.249 130 N C -0.115 175.313 175.510 -0.137 0.000 1.090 130 N CA 1.311 54.308 53.050 -0.090 0.000 0.716 130 N CB -1.899 36.529 38.487 -0.098 0.000 1.020 130 N HN 0.406 nan 8.380 nan 0.000 0.548 131 V N -5.420 114.403 119.914 -0.152 0.000 2.925 131 V HA 0.773 4.893 4.120 0.000 0.000 0.311 131 V C -2.628 173.316 176.094 -0.251 0.000 1.104 131 V CA -2.587 59.581 62.300 -0.220 0.000 0.954 131 V CB 2.554 34.266 31.823 -0.185 0.000 1.022 131 V HN -0.260 nan 8.190 nan 0.000 0.427 132 P HA 0.173 nan 4.420 nan 0.000 0.260 132 P C -0.171 177.005 177.300 -0.206 0.000 1.172 132 P CA 0.538 63.397 63.100 -0.402 0.000 0.760 132 P CB 0.111 31.352 31.700 -0.764 0.000 0.773 133 I N 4.816 125.309 120.570 -0.127 0.000 2.452 133 I HA 0.073 4.243 4.170 0.000 0.000 0.287 133 I C 1.132 177.102 176.117 -0.245 0.000 1.079 133 I CA -0.255 60.883 61.300 -0.270 0.000 1.387 133 I CB 0.384 38.113 38.000 -0.450 0.000 1.404 133 I HN 0.117 nan 8.210 nan 0.000 0.522 134 R N 7.292 127.663 120.500 -0.214 0.000 2.593 134 R HA 0.295 4.635 4.340 0.000 0.000 0.282 134 R C -0.981 175.316 176.300 -0.005 0.000 1.300 134 R CA -0.353 55.733 56.100 -0.023 0.000 1.221 134 R CB -0.638 29.644 30.300 -0.029 0.000 1.157 134 R HN 0.308 nan 8.270 nan 0.000 0.555 135 F N 1.136 121.270 119.950 0.307 0.000 2.484 135 F HA 0.072 4.599 4.527 -0.000 0.000 0.360 135 F C 1.867 177.818 175.800 0.251 0.000 1.101 135 F CA 0.250 58.395 58.000 0.242 0.000 1.251 135 F CB 0.965 40.113 39.000 0.246 0.000 1.132 135 F HN 0.403 nan 8.300 nan 0.000 0.570 136 T N -1.896 112.831 114.554 0.288 0.000 3.016 136 T HA 0.118 4.468 4.350 0.000 0.000 0.271 136 T C 0.372 175.132 174.700 0.100 0.000 0.968 136 T CA -0.521 61.696 62.100 0.196 0.000 0.891 136 T CB -0.043 68.890 68.868 0.109 0.000 1.149 136 T HN 0.413 nan 8.240 nan 0.000 0.524 137 K N 2.398 122.831 120.400 0.055 0.000 2.310 137 K HA 0.318 4.638 4.320 0.000 0.000 0.290 137 K C -0.734 175.713 176.600 -0.255 0.000 1.077 137 K CA -0.638 55.565 56.287 -0.139 0.000 0.922 137 K CB 0.193 32.573 32.500 -0.200 0.000 1.057 137 K HN 0.169 nan 8.250 nan 0.000 0.479 138 I N 6.809 127.247 120.570 -0.220 0.000 2.297 138 I HA 0.084 4.254 4.170 0.000 0.000 0.291 138 I C 0.431 176.422 176.117 -0.210 0.000 1.033 138 I CA -0.215 61.006 61.300 -0.131 0.000 1.253 138 I CB 0.180 38.183 38.000 0.005 0.000 1.396 138 I HN 0.681 nan 8.210 nan 0.000 0.476 139 F N 5.470 125.485 119.950 0.108 0.000 2.374 139 F HA 0.087 4.614 4.527 0.000 0.000 0.291 139 F C 0.472 176.383 175.800 0.186 0.000 1.084 139 F CA 0.343 58.408 58.000 0.110 0.000 1.413 139 F CB 0.190 39.238 39.000 0.079 0.000 1.099 139 F HN 0.370 nan 8.300 nan 0.000 0.534 140 Y N -0.094 120.335 120.300 0.215 0.000 2.474 140 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 140 Y C -1.110 174.897 175.900 0.178 0.000 1.160 140 Y CA -1.545 56.643 58.100 0.146 0.000 1.056 140 Y CB 1.168 39.689 38.460 0.102 0.000 1.330 140 Y HN -0.064 nan 8.280 nan 0.000 0.447 141 N N 3.614 122.090 118.700 -0.373 0.000 2.704 141 N HA -0.003 4.737 4.740 0.000 0.000 0.226 141 N C 0.071 175.394 175.510 -0.311 0.000 1.368 141 N CA 0.186 53.177 53.050 -0.098 0.000 1.385 141 N CB 0.204 38.789 38.487 0.164 0.000 1.500 141 N HN 0.865 nan 8.380 nan 0.000 0.580 142 Q N -0.312 119.009 119.800 -0.798 0.000 2.234 142 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 142 Q C 0.386 176.252 176.000 -0.224 0.000 0.980 142 Q CA 1.618 57.129 55.803 -0.486 0.000 0.869 142 Q CB 0.324 28.740 28.738 -0.537 0.000 0.912 142 Q HN 0.421 nan 8.270 nan 0.000 0.436 143 Q N -0.246 119.428 119.800 -0.210 0.000 2.319 143 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 143 Q C -0.269 175.574 176.000 -0.262 0.000 0.896 143 Q CA 0.057 55.668 55.803 -0.320 0.000 0.942 143 Q CB 0.624 28.933 28.738 -0.715 0.000 1.083 143 Q HN 0.297 nan 8.270 nan 0.000 0.510 144 N N 0.107 118.764 118.700 -0.071 0.000 2.714 144 N HA -0.224 4.516 4.740 0.000 0.000 0.250 144 N C -0.169 175.469 175.510 0.213 0.000 1.117 144 N CA 0.724 53.815 53.050 0.069 0.000 0.719 144 N CB -0.991 37.519 38.487 0.038 0.000 1.081 144 N HN 0.427 nan 8.380 nan 0.000 0.557 145 H N -1.292 117.927 119.070 0.248 0.000 2.529 145 H HA 0.045 4.602 4.556 0.000 0.000 0.277 145 H C 0.441 175.933 175.328 0.273 0.000 0.999 145 H CA 0.556 56.741 56.048 0.229 0.000 1.256 145 H CB -0.009 29.974 29.762 0.367 0.000 1.402 145 H HN 0.512 nan 8.280 nan 0.000 0.566 146 Y N 1.139 121.632 120.300 0.322 0.000 2.361 146 Y HA 0.340 4.890 4.550 -0.000 0.000 0.332 146 Y C -0.608 175.400 175.900 0.179 0.000 1.101 146 Y CA -1.220 56.964 58.100 0.141 0.000 1.137 146 Y CB 1.082 39.464 38.460 -0.130 0.000 1.207 146 Y HN -0.124 nan 8.280 nan 0.000 0.463 147 D N 3.610 123.627 120.400 -0.638 0.000 2.440 147 D HA 0.245 4.885 4.640 0.000 0.000 0.239 147 D C 0.810 176.764 176.300 -0.577 0.000 1.084 147 D CA 0.010 53.794 54.000 -0.359 0.000 0.843 147 D CB 1.695 42.462 40.800 -0.054 0.000 1.097 147 D HN 0.961 nan 8.370 nan 0.000 0.531 148 G N 2.111 110.807 108.800 -0.173 0.000 2.443 148 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 148 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 148 G C 1.407 176.304 174.900 -0.005 0.000 1.131 148 G CA 0.515 45.655 45.100 0.066 0.000 0.775 148 G HN 0.491 nan 8.290 nan 0.000 0.547 149 S N 0.125 115.795 115.700 -0.051 0.000 2.383 149 S HA -0.114 4.356 4.470 0.000 0.000 0.227 149 S C 2.518 177.072 174.600 -0.077 0.000 1.026 149 S CA 1.877 60.046 58.200 -0.051 0.000 0.981 149 S CB -0.235 62.933 63.200 -0.053 0.000 0.818 149 S HN 0.693 nan 8.310 nan 0.000 0.472 150 T N -2.553 111.937 114.554 -0.106 0.000 3.001 150 T HA 0.433 4.783 4.350 0.000 0.000 0.251 150 T C 1.377 175.974 174.700 -0.172 0.000 1.040 150 T CA 0.754 62.774 62.100 -0.133 0.000 0.985 150 T CB 0.311 69.129 68.868 -0.083 0.000 1.011 150 T HN 0.535 nan 8.240 nan 0.000 0.509 151 G N 1.695 110.394 108.800 -0.168 0.000 2.160 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 151 G C -0.203 174.721 174.900 0.040 0.000 1.008 151 G CA 0.328 45.429 45.100 0.003 0.000 0.724 151 G HN 0.698 nan 8.290 nan 0.000 0.514 152 K N -0.828 119.431 120.400 -0.234 0.000 2.259 152 K HA 0.642 4.962 4.320 0.000 0.000 0.249 152 K C -0.805 175.626 176.600 -0.281 0.000 0.942 152 K CA -1.063 55.123 56.287 -0.169 0.000 0.816 152 K CB 1.870 34.083 32.500 -0.477 0.000 1.155 152 K HN 0.123 nan 8.250 nan 0.000 0.428 153 F N 2.467 122.299 119.950 -0.196 0.000 2.408 153 F HA 0.369 4.896 4.527 -0.000 0.000 0.344 153 F C -1.269 174.389 175.800 -0.236 0.000 1.112 153 F CA -0.628 57.295 58.000 -0.127 0.000 1.096 153 F CB 0.568 39.548 39.000 -0.032 0.000 1.129 153 F HN 0.358 nan 8.300 nan 0.000 0.486 154 Y N 5.517 125.281 120.300 -0.892 0.000 2.328 154 Y HA 0.321 4.871 4.550 0.000 0.000 0.337 154 Y C 0.137 175.397 175.900 -1.067 0.000 0.966 154 Y CA -1.041 56.629 58.100 -0.717 0.000 1.136 154 Y CB 1.057 39.301 38.460 -0.361 0.000 1.170 154 Y HN 0.799 nan 8.280 nan 0.000 0.470 155 C N 4.161 123.090 119.300 -0.619 0.000 2.651 155 C HA 0.146 4.606 4.460 0.000 0.000 0.410 155 C C 0.861 175.723 174.990 -0.214 0.000 1.372 155 C CA 0.053 58.841 59.018 -0.384 0.000 1.707 155 C CB -1.367 26.280 27.740 -0.156 0.000 2.501 155 C HN 1.002 nan 8.230 nan 0.000 0.598 156 N N 3.301 121.871 118.700 -0.217 0.000 2.184 156 N HA 0.380 5.120 4.740 0.000 0.000 0.206 156 N C -0.768 174.794 175.510 0.086 0.000 1.151 156 N CA 0.156 53.131 53.050 -0.126 0.000 0.878 156 N CB 0.277 38.577 38.487 -0.311 0.000 1.014 156 N HN 0.668 nan 8.380 nan 0.000 0.512 157 I N 1.587 122.289 120.570 0.221 0.000 2.500 157 I HA 0.316 4.486 4.170 0.000 0.000 0.286 157 I C -2.521 173.808 176.117 0.353 0.000 1.063 157 I CA -2.246 59.250 61.300 0.327 0.000 1.062 157 I CB 2.609 40.873 38.000 0.441 0.000 1.223 157 I HN -0.220 nan 8.210 nan 0.000 0.435 158 P HA 0.336 nan 4.420 nan 0.000 0.271 158 P C -0.039 177.364 177.300 0.171 0.000 1.216 158 P CA 0.522 63.740 63.100 0.198 0.000 0.771 158 P CB 1.577 33.387 31.700 0.183 0.000 0.864 159 G N 1.831 110.631 108.800 0.001 0.000 2.333 159 G HA2 0.169 4.129 3.960 0.000 0.000 0.288 159 G HA3 0.169 4.129 3.960 0.000 0.000 0.288 159 G C -1.972 172.848 174.900 -0.134 0.000 1.286 159 G CA -0.828 44.241 45.100 -0.051 0.000 0.865 159 G HN 0.561 nan 8.290 nan 0.000 0.506 160 L N 0.660 121.848 121.223 -0.057 0.000 2.276 160 L HA 0.641 4.981 4.340 0.000 0.000 0.286 160 L C -0.919 175.783 176.870 -0.281 0.000 1.061 160 L CA -0.680 54.142 54.840 -0.031 0.000 0.807 160 L CB 0.652 42.708 42.059 -0.005 0.000 1.177 160 L HN 0.572 nan 8.230 nan 0.000 0.429 161 Y N 3.313 123.524 120.300 -0.149 0.000 2.468 161 Y HA 0.324 4.874 4.550 -0.000 0.000 0.342 161 Y C -0.574 175.022 175.900 -0.507 0.000 1.021 161 Y CA -0.472 57.402 58.100 -0.377 0.000 1.079 161 Y CB 1.739 39.948 38.460 -0.419 0.000 1.226 161 Y HN 0.378 nan 8.280 nan 0.000 0.460 162 Y N 2.882 122.610 120.300 -0.954 0.000 2.352 162 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 162 Y C -1.871 173.356 175.900 -1.121 0.000 0.992 162 Y CA -1.930 55.602 58.100 -0.947 0.000 1.100 162 Y CB 0.660 38.363 38.460 -1.262 0.000 1.192 162 Y HN 0.468 nan 8.280 nan 0.000 0.458 163 F N 3.304 122.723 119.950 -0.885 0.000 2.540 163 F HA 0.610 5.137 4.527 0.000 0.000 0.317 163 F C -0.110 175.224 175.800 -0.777 0.000 1.104 163 F CA -0.695 56.919 58.000 -0.644 0.000 0.913 163 F CB 2.289 41.171 39.000 -0.196 0.000 1.170 163 F HN 0.396 nan 8.300 nan 0.000 0.450 164 S N 2.650 118.152 115.700 -0.330 0.000 2.540 164 S HA 0.774 5.244 4.470 0.000 0.000 0.275 164 S C -1.824 172.768 174.600 -0.012 0.000 1.123 164 S CA -0.525 57.477 58.200 -0.330 0.000 0.907 164 S CB 0.930 63.973 63.200 -0.262 0.000 1.081 164 S HN 0.543 nan 8.310 nan 0.000 0.476 165 Y N 0.847 121.065 120.300 -0.137 0.000 2.562 165 Y HA 0.729 5.279 4.550 -0.000 0.000 0.345 165 Y C -0.916 174.750 175.900 -0.390 0.000 1.045 165 Y CA -1.052 57.013 58.100 -0.058 0.000 1.028 165 Y CB 1.062 39.552 38.460 0.051 0.000 1.297 165 Y HN 0.598 nan 8.280 nan 0.000 0.463 166 H N 4.079 123.310 119.070 0.268 0.000 2.840 166 H HA 0.498 5.054 4.556 0.000 0.000 0.340 166 H C -1.305 174.168 175.328 0.242 0.000 1.004 166 H CA -0.629 55.532 56.048 0.189 0.000 1.288 166 H CB 2.370 32.185 29.762 0.089 0.000 1.607 166 H HN 0.533 nan 8.280 nan 0.000 0.522 167 I N 2.891 123.647 120.570 0.310 0.000 2.406 167 I HA 0.099 4.269 4.170 0.000 0.000 0.290 167 I C 0.674 176.932 176.117 0.234 0.000 0.999 167 I CA -0.513 60.951 61.300 0.274 0.000 1.124 167 I CB 1.723 39.873 38.000 0.250 0.000 1.289 167 I HN 0.419 nan 8.210 nan 0.000 0.441 168 T N 5.789 120.482 114.554 0.233 0.000 2.738 168 T HA 0.287 4.637 4.350 0.000 0.000 0.294 168 T C 0.372 175.209 174.700 0.228 0.000 0.914 168 T CA -0.248 61.985 62.100 0.221 0.000 1.052 168 T CB 0.337 69.354 68.868 0.248 0.000 0.897 168 T HN 0.234 nan 8.240 nan 0.000 0.522 169 V N 5.856 125.886 119.914 0.193 0.000 2.455 169 V HA 0.363 4.483 4.120 0.000 0.000 0.273 169 V C -0.420 175.746 176.094 0.119 0.000 1.045 169 V CA -0.472 61.928 62.300 0.167 0.000 0.976 169 V CB -0.185 31.741 31.823 0.171 0.000 0.993 169 V HN 0.829 nan 8.190 nan 0.000 0.475 170 Y N 5.249 125.411 120.300 -0.229 0.000 2.544 170 Y HA 0.512 5.062 4.550 0.000 0.000 0.342 170 Y C 0.524 175.969 175.900 -0.757 0.000 1.062 170 Y CA -0.822 56.888 58.100 -0.651 0.000 1.023 170 Y CB 1.694 39.880 38.460 -0.455 0.000 1.308 170 Y HN 0.566 nan 8.280 nan 0.000 0.457 171 M N 1.674 120.096 119.600 -1.963 0.000 3.432 171 M HA -0.328 4.152 4.480 0.000 0.000 0.139 171 M C -1.196 174.850 176.300 -0.424 0.000 0.691 171 M CA 2.332 56.940 55.300 -1.153 0.000 0.639 171 M CB -1.010 31.070 32.600 -0.866 0.000 1.882 171 M HN 0.648 nan 8.290 nan 0.000 0.254 172 K N 0.784 121.027 120.400 -0.263 0.000 2.295 172 K HA 0.471 4.791 4.320 0.000 0.000 0.239 172 K C -0.768 175.885 176.600 0.088 0.000 0.991 172 K CA -0.956 55.337 56.287 0.010 0.000 0.845 172 K CB 0.927 33.444 32.500 0.028 0.000 1.197 172 K HN 0.221 nan 8.250 nan 0.000 0.441 173 D N 0.460 120.959 120.400 0.166 0.000 2.335 173 D HA 0.094 4.734 4.640 0.000 0.000 0.236 173 D C -0.653 175.755 176.300 0.180 0.000 1.297 173 D CA 0.169 54.279 54.000 0.184 0.000 0.906 173 D CB 0.586 41.534 40.800 0.246 0.000 1.164 173 D HN -0.038 nan 8.370 nan 0.000 0.469 174 V N 0.899 120.932 119.914 0.197 0.000 2.569 174 V HA 0.334 4.454 4.120 0.000 0.000 0.301 174 V C -0.473 175.825 176.094 0.341 0.000 1.044 174 V CA -0.725 61.705 62.300 0.216 0.000 0.874 174 V CB 1.885 33.809 31.823 0.168 0.000 1.002 174 V HN 0.387 nan 8.190 nan 0.000 0.424 175 K N 4.648 125.238 120.400 0.316 0.000 2.640 175 K HA 0.691 5.011 4.320 0.000 0.000 0.245 175 K C -1.106 175.647 176.600 0.256 0.000 0.962 175 K CA -0.412 56.083 56.287 0.347 0.000 0.896 175 K CB 1.611 34.283 32.500 0.287 0.000 1.147 175 K HN 0.595 nan 8.250 nan 0.000 0.445 176 V N -0.260 119.777 119.914 0.204 0.000 2.960 176 V HA 0.860 4.980 4.120 0.000 0.000 0.315 176 V C -0.641 175.485 176.094 0.052 0.000 1.087 176 V CA -0.719 61.635 62.300 0.091 0.000 0.982 176 V CB 1.884 33.649 31.823 -0.097 0.000 1.039 176 V HN 0.588 nan 8.190 nan 0.000 0.437 177 S N 1.866 117.571 115.700 0.008 0.000 2.541 177 S HA 0.729 5.199 4.470 0.000 0.000 0.280 177 S C -1.242 173.260 174.600 -0.164 0.000 1.112 177 S CA -0.587 57.502 58.200 -0.184 0.000 0.925 177 S CB 1.560 64.599 63.200 -0.268 0.000 1.067 177 S HN 1.165 nan 8.310 nan 0.000 0.479 178 L N 4.618 125.639 121.223 -0.337 0.000 2.276 178 L HA 0.669 5.009 4.340 0.000 0.000 0.286 178 L C -1.544 175.083 176.870 -0.406 0.000 1.061 178 L CA 0.068 54.729 54.840 -0.298 0.000 0.807 178 L CB 0.144 42.082 42.059 -0.201 0.000 1.177 178 L HN 0.599 nan 8.230 nan 0.000 0.429 179 F N 4.651 124.162 119.950 -0.731 0.000 2.450 179 F HA 0.571 5.098 4.527 0.000 0.000 0.332 179 F C 0.079 175.316 175.800 -0.939 0.000 1.093 179 F CA -0.546 56.902 58.000 -0.920 0.000 1.003 179 F CB 1.546 39.697 39.000 -1.415 0.000 1.151 179 F HN 0.386 nan 8.300 nan 0.000 0.474 180 K N 3.128 123.199 120.400 -0.549 0.000 2.541 180 K HA 0.321 4.641 4.320 0.000 0.000 0.250 180 K C -0.792 175.647 176.600 -0.268 0.000 0.950 180 K CA -0.640 55.411 56.287 -0.393 0.000 0.805 180 K CB 0.970 33.310 32.500 -0.267 0.000 1.166 180 K HN 0.648 nan 8.250 nan 0.000 0.430 181 K N 4.067 124.359 120.400 -0.181 0.000 3.257 181 K HA -0.218 4.102 4.320 0.000 0.000 0.270 181 K C -0.721 175.895 176.600 0.027 0.000 0.984 181 K CA 1.027 57.299 56.287 -0.025 0.000 0.739 181 K CB -1.169 31.326 32.500 -0.007 0.000 1.351 181 K HN 0.996 nan 8.250 nan 0.000 0.463 182 D N -1.672 118.778 120.400 0.083 0.000 3.006 182 D HA -0.193 4.447 4.640 0.000 0.000 0.208 182 D C -0.249 176.228 176.300 0.294 0.000 1.116 182 D CA 1.683 55.878 54.000 0.325 0.000 0.998 182 D CB -0.160 40.819 40.800 0.298 0.000 1.124 182 D HN 0.542 nan 8.370 nan 0.000 0.413 183 K N 0.127 120.528 120.400 0.002 0.000 2.207 183 K HA 0.661 4.981 4.320 0.000 0.000 0.255 183 K C -0.158 176.000 176.600 -0.737 0.000 0.941 183 K CA -0.436 55.730 56.287 -0.202 0.000 0.825 183 K CB 1.936 34.348 32.500 -0.147 0.000 1.119 183 K HN 0.042 nan 8.250 nan 0.000 0.430 184 A N 1.993 124.143 122.820 -1.116 0.000 2.409 184 A HA 0.245 4.565 4.320 0.000 0.000 0.262 184 A C 0.871 177.922 177.584 -0.888 0.000 1.113 184 A CA -0.380 50.715 52.037 -1.571 0.000 0.790 184 A CB 0.140 18.311 19.000 -1.382 0.000 1.046 184 A HN 0.660 nan 8.150 nan 0.000 0.496 185 V N 1.309 120.711 119.914 -0.854 0.000 3.090 185 V HA 0.433 4.553 4.120 0.000 0.000 0.237 185 V C 0.530 176.305 176.094 -0.532 0.000 1.209 185 V CA 0.181 62.167 62.300 -0.524 0.000 1.209 185 V CB -0.687 30.926 31.823 -0.351 0.000 0.971 185 V HN 0.599 nan 8.190 nan 0.000 0.477 186 L N 1.015 121.843 121.223 -0.658 0.000 2.346 186 L HA 0.660 5.000 4.340 0.000 0.000 0.276 186 L C -1.608 174.854 176.870 -0.680 0.000 1.006 186 L CA -0.645 53.927 54.840 -0.447 0.000 0.817 186 L CB 2.328 44.286 42.059 -0.168 0.000 1.272 186 L HN 0.251 nan 8.230 nan 0.000 0.421 187 F N 0.911 120.810 119.950 -0.086 0.000 2.518 187 F HA 0.454 4.981 4.527 0.000 0.000 0.323 187 F C -0.024 175.807 175.800 0.051 0.000 1.129 187 F CA -0.565 57.388 58.000 -0.078 0.000 0.920 187 F CB 2.384 41.282 39.000 -0.170 0.000 1.160 187 F HN 0.207 nan 8.300 nan 0.000 0.440 188 T N 2.711 117.438 114.554 0.288 0.000 2.847 188 T HA 0.282 4.632 4.350 0.000 0.000 0.291 188 T C -1.785 173.118 174.700 0.339 0.000 0.998 188 T CA -0.605 61.671 62.100 0.293 0.000 0.967 188 T CB 0.785 69.866 68.868 0.355 0.000 0.954 188 T HN 0.374 nan 8.240 nan 0.000 0.441 189 Y N 2.776 123.163 120.300 0.146 0.000 2.364 189 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 189 Y C -1.067 174.902 175.900 0.117 0.000 0.975 189 Y CA -1.488 56.689 58.100 0.128 0.000 1.089 189 Y CB 1.329 39.851 38.460 0.104 0.000 1.192 189 Y HN 0.510 nan 8.280 nan 0.000 0.454 190 D N 5.210 125.496 120.400 -0.190 0.000 2.575 190 D HA 0.200 4.840 4.640 0.000 0.000 0.250 190 D C -1.226 174.879 176.300 -0.326 0.000 1.279 190 D CA -0.355 53.501 54.000 -0.239 0.000 0.925 190 D CB 1.447 42.248 40.800 0.003 0.000 1.261 190 D HN 0.724 nan 8.370 nan 0.000 0.567 191 Q N 1.869 121.414 119.800 -0.424 0.000 2.293 191 Q HA 0.204 4.544 4.340 0.000 0.000 0.251 191 Q C -0.798 175.208 176.000 0.010 0.000 0.930 191 Q CA -0.478 55.193 55.803 -0.219 0.000 0.893 191 Q CB 1.718 30.326 28.738 -0.216 0.000 1.215 191 Q HN 0.463 nan 8.270 nan 0.000 0.425 192 Y N 1.593 121.869 120.300 -0.040 0.000 2.361 192 Y HA 0.230 4.780 4.550 0.000 0.000 0.332 192 Y C -0.874 175.026 175.900 -0.001 0.000 1.101 192 Y CA -0.529 57.570 58.100 -0.002 0.000 1.137 192 Y CB 1.233 39.702 38.460 0.015 0.000 1.207 192 Y HN 0.437 nan 8.280 nan 0.000 0.463 193 Q N 4.098 123.380 119.800 -0.865 0.000 2.356 193 Q HA 0.208 4.548 4.340 0.000 0.000 0.270 193 Q C -0.925 174.487 176.000 -0.979 0.000 1.058 193 Q CA -0.993 54.403 55.803 -0.678 0.000 0.802 193 Q CB 2.089 30.640 28.738 -0.312 0.000 1.303 193 Q HN 0.746 nan 8.270 nan 0.000 0.444 194 E N 2.408 122.264 120.200 -0.573 0.000 2.900 194 E HA -0.176 4.174 4.350 0.000 0.000 0.259 194 E C -0.093 176.402 176.600 -0.175 0.000 0.918 194 E CA 0.717 56.944 56.400 -0.288 0.000 0.960 194 E CB 0.135 29.769 29.700 -0.110 0.000 0.908 194 E HN 0.505 nan 8.360 nan 0.000 0.511 195 K N 1.210 121.621 120.400 0.019 0.000 3.160 195 K HA -0.255 4.065 4.320 0.000 0.000 0.280 195 K C -0.041 176.592 176.600 0.055 0.000 1.154 195 K CA 0.825 57.160 56.287 0.081 0.000 0.822 195 K CB -1.034 31.485 32.500 0.032 0.000 1.239 195 K HN 0.440 nan 8.250 nan 0.000 0.489 196 N N 0.528 119.251 118.700 0.039 0.000 2.752 196 N HA 0.139 4.879 4.740 0.000 0.000 0.260 196 N C -0.878 174.799 175.510 0.278 0.000 1.562 196 N CA -0.330 52.756 53.050 0.061 0.000 0.788 196 N CB 1.036 39.477 38.487 -0.076 0.000 1.192 196 N HN -0.013 nan 8.380 nan 0.000 0.503 197 V N 1.668 121.791 119.914 0.348 0.000 2.694 197 V HA 0.072 4.192 4.120 0.000 0.000 0.306 197 V C 0.402 176.625 176.094 0.214 0.000 1.054 197 V CA 0.430 62.922 62.300 0.321 0.000 1.161 197 V CB 0.474 32.358 31.823 0.101 0.000 0.916 197 V HN 0.499 nan 8.190 nan 0.000 0.490 198 D N 2.363 122.898 120.400 0.225 0.000 2.497 198 D HA 0.491 5.131 4.640 0.000 0.000 0.243 198 D C -0.613 175.773 176.300 0.144 0.000 1.039 198 D CA -0.550 53.544 54.000 0.156 0.000 1.052 198 D CB 1.585 42.472 40.800 0.145 0.000 1.344 198 D HN 0.379 nan 8.370 nan 0.000 0.553 199 Q N 0.175 120.049 119.800 0.123 0.000 2.310 199 Q HA 0.685 5.025 4.340 0.000 0.000 0.270 199 Q C -1.194 174.886 176.000 0.133 0.000 1.025 199 Q CA -0.728 55.157 55.803 0.137 0.000 0.772 199 Q CB 2.215 31.027 28.738 0.125 0.000 1.253 199 Q HN 0.488 nan 8.270 nan 0.000 0.450 200 A N 1.872 124.785 122.820 0.155 0.000 2.350 200 A HA 0.883 5.203 4.320 0.000 0.000 0.324 200 A C -0.402 177.264 177.584 0.136 0.000 1.118 200 A CA -0.404 51.718 52.037 0.141 0.000 0.783 200 A CB 1.234 20.330 19.000 0.160 0.000 1.236 200 A HN 0.760 nan 8.150 nan 0.000 0.457 201 S N 0.212 115.932 115.700 0.033 0.000 2.638 201 S HA 0.936 5.406 4.470 0.000 0.000 0.274 201 S C -0.349 174.014 174.600 -0.394 0.000 1.157 201 S CA -0.178 57.885 58.200 -0.229 0.000 0.826 201 S CB 1.457 64.446 63.200 -0.352 0.000 1.139 201 S HN 2.196 nan 8.310 nan 0.000 0.474 202 G N -0.131 108.088 108.800 -0.968 0.000 2.698 202 G HA2 0.737 4.697 3.960 0.000 0.000 0.293 202 G HA3 0.737 4.697 3.960 0.000 0.000 0.293 202 G C -1.104 173.260 174.900 -0.893 0.000 1.437 202 G CA -0.164 44.399 45.100 -0.895 0.000 0.852 202 G HN 1.863 nan 8.290 nan 0.000 0.499 203 S N -1.689 113.722 115.700 -0.481 0.000 2.543 203 S HA 0.828 5.298 4.470 0.000 0.000 0.274 203 S C -1.561 172.900 174.600 -0.231 0.000 1.149 203 S CA -0.440 57.502 58.200 -0.432 0.000 0.866 203 S CB 1.809 64.808 63.200 -0.334 0.000 1.111 203 S HN 2.132 nan 8.310 nan 0.000 0.457 204 V N 2.324 122.089 119.914 -0.249 0.000 3.167 204 V HA 0.564 4.684 4.120 0.000 0.000 0.293 204 V C -1.963 174.149 176.094 0.029 0.000 1.379 204 V CA -0.968 61.308 62.300 -0.040 0.000 1.019 204 V CB 2.006 33.821 31.823 -0.014 0.000 1.115 204 V HN 1.086 nan 8.190 nan 0.000 0.442 205 L N 5.416 126.707 121.223 0.113 0.000 2.295 205 L HA 0.666 5.006 4.340 0.000 0.000 0.285 205 L C -0.936 176.024 176.870 0.150 0.000 1.035 205 L CA -0.490 54.428 54.840 0.130 0.000 0.806 205 L CB 1.507 43.625 42.059 0.098 0.000 1.214 205 L HN 0.469 nan 8.230 nan 0.000 0.426 206 L N 2.873 124.228 121.223 0.221 0.000 2.436 206 L HA 0.417 4.757 4.340 0.000 0.000 0.268 206 L C -0.434 176.607 176.870 0.285 0.000 0.974 206 L CA -0.729 54.255 54.840 0.240 0.000 0.826 206 L CB 2.098 44.310 42.059 0.254 0.000 1.291 206 L HN 0.551 nan 8.230 nan 0.000 0.406 207 H N 4.728 123.908 119.070 0.183 0.000 2.646 207 H HA 0.522 5.078 4.556 0.000 0.000 0.325 207 H C -1.420 174.038 175.328 0.217 0.000 1.075 207 H CA 0.025 56.198 56.048 0.208 0.000 1.421 207 H CB 1.119 30.964 29.762 0.139 0.000 1.461 207 H HN 0.450 nan 8.280 nan 0.000 0.525 208 L N 3.699 124.828 121.223 -0.158 0.000 2.354 208 L HA 0.362 4.702 4.340 0.000 0.000 0.264 208 L C -0.072 176.788 176.870 -0.017 0.000 1.008 208 L CA -1.020 53.824 54.840 0.006 0.000 0.819 208 L CB 2.305 44.353 42.059 -0.019 0.000 1.339 208 L HN 0.552 nan 8.230 nan 0.000 0.420 209 E N 0.814 121.066 120.200 0.088 0.000 2.235 209 E HA 0.366 4.716 4.350 0.000 0.000 0.265 209 E C -0.861 175.786 176.600 0.078 0.000 0.940 209 E CA -0.878 55.593 56.400 0.119 0.000 0.819 209 E CB 2.676 32.461 29.700 0.141 0.000 1.206 209 E HN 0.162 nan 8.360 nan 0.000 0.409 210 V N 1.379 121.344 119.914 0.084 0.000 2.644 210 V HA 0.164 4.284 4.120 0.000 0.000 0.305 210 V C 1.492 177.608 176.094 0.037 0.000 1.053 210 V CA 1.924 64.256 62.300 0.053 0.000 1.186 210 V CB 0.092 31.951 31.823 0.060 0.000 0.895 210 V HN 1.048 nan 8.190 nan 0.000 0.490 211 G N 3.844 112.651 108.800 0.013 0.000 2.234 211 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 211 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 211 G C -0.052 174.872 174.900 0.040 0.000 0.997 211 G CA 0.021 45.143 45.100 0.037 0.000 0.623 211 G HN 0.692 nan 8.290 nan 0.000 0.514 212 D N 1.967 122.377 120.400 0.017 0.000 2.455 212 D HA 0.446 5.086 4.640 0.000 0.000 0.241 212 D C 0.821 177.106 176.300 -0.025 0.000 1.138 212 D CA 0.680 54.687 54.000 0.012 0.000 0.877 212 D CB 0.545 41.355 40.800 0.016 0.000 1.187 212 D HN 0.567 nan 8.370 nan 0.000 0.451 213 Q N 0.506 120.304 119.800 -0.002 0.000 2.274 213 Q HA 0.698 5.038 4.340 0.000 0.000 0.260 213 Q C -0.911 175.081 176.000 -0.012 0.000 0.974 213 Q CA -0.994 54.794 55.803 -0.025 0.000 0.876 213 Q CB 2.470 31.270 28.738 0.104 0.000 1.297 213 Q HN 0.159 nan 8.270 nan 0.000 0.446 214 V N 1.988 121.947 119.914 0.075 0.000 2.841 214 V HA 0.682 4.802 4.120 0.000 0.000 0.310 214 V C -1.370 174.879 176.094 0.259 0.000 1.090 214 V CA -0.711 61.551 62.300 -0.063 0.000 0.930 214 V CB 1.363 33.069 31.823 -0.194 0.000 1.014 214 V HN 0.929 nan 8.190 nan 0.000 0.425 215 W N 3.517 124.866 121.300 0.082 0.000 2.989 215 W HA 0.792 5.452 4.660 0.000 0.000 0.344 215 W C -2.600 173.835 176.519 -0.141 0.000 1.233 215 W CA -1.033 56.369 57.345 0.095 0.000 1.187 215 W CB 1.076 30.544 29.460 0.015 0.000 1.443 215 W HN 0.528 nan 8.180 nan 0.000 0.573 216 L N 2.543 123.758 121.223 -0.013 0.000 2.334 216 L HA 0.608 4.949 4.340 0.000 0.000 0.276 216 L C -0.411 176.510 176.870 0.084 0.000 1.014 216 L CA -0.949 53.767 54.840 -0.206 0.000 0.815 216 L CB 1.950 43.682 42.059 -0.543 0.000 1.268 216 L HN 0.744 nan 8.230 nan 0.000 0.428 217 Q N 2.584 122.412 119.800 0.047 0.000 2.391 217 Q HA 0.483 4.823 4.340 0.000 0.000 0.279 217 Q C -1.264 174.778 176.000 0.069 0.000 1.028 217 Q CA -0.962 54.861 55.803 0.034 0.000 0.836 217 Q CB 2.153 30.881 28.738 -0.017 0.000 1.414 217 Q HN 0.413 nan 8.270 nan 0.000 0.397 218 V N 0.791 120.733 119.914 0.046 0.000 2.740 218 V HA 0.153 4.273 4.120 0.000 0.000 0.303 218 V C -0.389 175.820 176.094 0.191 0.000 1.054 218 V CA 0.125 62.486 62.300 0.102 0.000 1.106 218 V CB 0.412 32.268 31.823 0.054 0.000 0.957 218 V HN 0.931 nan 8.190 nan 0.000 0.486 219 Y N 3.739 124.110 120.300 0.119 0.000 2.543 219 Y HA 0.559 5.109 4.550 -0.000 0.000 0.249 219 Y C 1.897 177.846 175.900 0.082 0.000 1.081 219 Y CA 1.080 59.279 58.100 0.165 0.000 1.336 219 Y CB 0.133 38.770 38.460 0.294 0.000 1.208 219 Y HN 0.741 nan 8.280 nan 0.000 0.502 220 G N 0.542 109.467 108.800 0.207 0.000 4.959 220 G HA2 0.168 4.128 3.960 0.000 0.000 0.297 220 G HA3 0.168 4.128 3.960 0.000 0.000 0.297 220 G C -1.637 173.285 174.900 0.037 0.000 1.351 220 G CA -0.125 44.989 45.100 0.024 0.000 1.016 220 G HN 0.266 nan 8.290 nan 0.000 0.592 221 D N 0.286 120.739 120.400 0.087 0.000 2.467 221 D HA 0.412 5.052 4.640 0.000 0.000 0.220 221 D C 1.470 177.829 176.300 0.097 0.000 1.103 221 D CA 0.004 54.092 54.000 0.146 0.000 0.886 221 D CB 0.593 41.502 40.800 0.181 0.000 1.025 221 D HN 0.326 nan 8.370 nan 0.000 0.514 222 G N 4.251 113.111 108.800 0.100 0.000 2.320 222 G HA2 -0.399 3.561 3.960 0.000 0.000 0.291 222 G HA3 -0.399 3.561 3.960 0.000 0.000 0.291 222 G C 0.626 175.529 174.900 0.005 0.000 0.994 222 G CA 0.612 45.761 45.100 0.083 0.000 0.760 222 G HN 0.721 nan 8.290 nan 0.000 0.514 223 D N -1.575 118.776 120.400 -0.083 0.000 2.997 223 D HA -0.177 4.463 4.640 0.000 0.000 0.226 223 D C 0.341 176.311 176.300 -0.550 0.000 1.189 223 D CA 1.962 55.802 54.000 -0.267 0.000 0.834 223 D CB -0.843 39.781 40.800 -0.294 0.000 1.105 223 D HN 0.813 nan 8.370 nan 0.000 0.415 224 H N -0.867 118.209 119.070 0.011 0.000 3.154 224 H HA 0.296 4.852 4.556 0.000 0.000 0.330 224 H C -0.284 175.055 175.328 0.018 0.000 1.033 224 H CA -0.751 55.300 56.048 0.005 0.000 1.393 224 H CB 0.417 30.180 29.762 0.001 0.000 1.951 224 H HN -0.041 nan 8.280 nan 0.000 0.466 225 N N 0.165 118.937 118.700 0.119 0.000 2.515 225 N HA 0.417 5.157 4.740 0.000 0.000 0.279 225 N C 0.970 176.521 175.510 0.068 0.000 1.164 225 N CA -0.188 52.913 53.050 0.086 0.000 0.982 225 N CB 1.261 39.785 38.487 0.061 0.000 1.170 225 N HN 0.702 nan 8.380 nan 0.000 0.474 226 G N 0.775 109.616 108.800 0.068 0.000 4.331 226 G HA2 0.240 4.200 3.960 0.000 0.000 0.299 226 G HA3 0.240 4.200 3.960 0.000 0.000 0.299 226 G C -0.255 174.705 174.900 0.100 0.000 1.158 226 G CA -0.293 44.830 45.100 0.038 0.000 0.916 226 G HN 0.316 nan 8.290 nan 0.000 0.553 227 L N 0.627 121.923 121.223 0.121 0.000 2.397 227 L HA 0.451 4.791 4.340 0.000 0.000 0.271 227 L C -0.349 176.657 176.870 0.226 0.000 1.148 227 L CA -0.696 54.239 54.840 0.159 0.000 0.825 227 L CB 0.867 42.992 42.059 0.111 0.000 1.117 227 L HN 0.197 nan 8.230 nan 0.000 0.456 228 Y N 2.051 122.421 120.300 0.118 0.000 2.536 228 Y HA 0.756 5.307 4.550 0.000 0.000 0.347 228 Y C -0.563 175.406 175.900 0.116 0.000 1.000 228 Y CA -0.762 57.412 58.100 0.124 0.000 1.051 228 Y CB 2.070 40.628 38.460 0.164 0.000 1.259 228 Y HN 0.680 nan 8.280 nan 0.000 0.468 229 A N 3.628 125.915 122.820 -0.889 0.000 2.590 229 A HA 0.646 4.966 4.320 0.000 0.000 0.294 229 A C -1.864 175.311 177.584 -0.682 0.000 1.046 229 A CA -0.092 51.634 52.037 -0.519 0.000 0.684 229 A CB 1.339 20.256 19.000 -0.139 0.000 1.279 229 A HN 0.878 nan 8.150 nan 0.000 0.415 230 D N -0.432 119.786 120.400 -0.302 0.000 3.182 230 D HA 0.222 4.862 4.640 0.000 0.000 0.352 230 D C 0.111 176.392 176.300 -0.032 0.000 1.421 230 D CA -0.200 53.706 54.000 -0.157 0.000 0.912 230 D CB -0.328 40.419 40.800 -0.088 0.000 1.461 230 D HN 0.178 nan 8.370 nan 0.000 0.548 231 N N -1.360 117.343 118.700 0.004 0.000 2.289 231 N HA 0.023 4.763 4.740 0.000 0.000 0.184 231 N C 1.061 176.596 175.510 0.042 0.000 1.016 231 N CA 1.755 54.819 53.050 0.024 0.000 0.872 231 N CB 0.067 38.570 38.487 0.027 0.000 0.973 231 N HN 0.439 nan 8.380 nan 0.000 0.433 232 V N -4.205 115.740 119.914 0.052 0.000 2.925 232 V HA 0.474 4.594 4.120 0.000 0.000 0.361 232 V C -0.528 175.613 176.094 0.078 0.000 1.361 232 V CA -0.728 61.609 62.300 0.062 0.000 1.184 232 V CB -0.175 31.680 31.823 0.054 0.000 1.245 232 V HN 0.022 nan 8.190 nan 0.000 0.575 233 N N 1.165 119.914 118.700 0.081 0.000 2.406 233 N HA 0.461 5.201 4.740 0.000 0.000 0.283 233 N C -1.961 173.604 175.510 0.091 0.000 1.074 233 N CA -0.281 52.833 53.050 0.107 0.000 0.916 233 N CB 2.919 41.521 38.487 0.191 0.000 1.639 233 N HN 0.351 nan 8.380 nan 0.000 0.485 234 D N 0.390 120.867 120.400 0.129 0.000 2.527 234 D HA 0.452 5.092 4.640 0.000 0.000 0.233 234 D C -0.761 175.659 176.300 0.201 0.000 1.063 234 D CA -0.180 53.923 54.000 0.171 0.000 0.880 234 D CB 2.191 43.116 40.800 0.208 0.000 1.457 234 D HN 0.161 nan 8.370 nan 0.000 0.475 235 S N 0.339 116.194 115.700 0.258 0.000 2.733 235 S HA 0.543 5.013 4.470 0.000 0.000 0.294 235 S C -0.256 174.577 174.600 0.388 0.000 1.149 235 S CA -0.719 57.672 58.200 0.318 0.000 1.034 235 S CB 1.459 64.851 63.200 0.319 0.000 1.015 235 S HN 0.520 nan 8.310 nan 0.000 0.486 236 T N 0.206 114.949 114.554 0.315 0.000 2.930 236 T HA 0.836 5.186 4.350 0.000 0.000 0.290 236 T C -1.200 173.559 174.700 0.099 0.000 1.052 236 T CA -0.784 61.438 62.100 0.204 0.000 1.017 236 T CB 1.529 70.487 68.868 0.152 0.000 1.137 236 T HN 0.307 nan 8.240 nan 0.000 0.511 237 F N 1.094 120.834 119.950 -0.349 0.000 2.562 237 F HA 0.673 5.200 4.527 0.000 0.000 0.319 237 F C -0.976 174.725 175.800 -0.164 0.000 1.154 237 F CA -0.678 57.133 58.000 -0.315 0.000 0.931 237 F CB 1.790 40.296 39.000 -0.824 0.000 1.198 237 F HN 0.869 nan 8.300 nan 0.000 0.444 238 T N 3.531 117.845 114.554 -0.400 0.000 2.906 238 T HA 0.882 5.232 4.350 0.000 0.000 0.295 238 T C -0.620 173.430 174.700 -1.082 0.000 1.061 238 T CA -0.832 60.786 62.100 -0.803 0.000 1.000 238 T CB 1.934 70.598 68.868 -0.339 0.000 1.103 238 T HN 0.930 nan 8.240 nan 0.000 0.486 239 G N 1.398 109.295 108.800 -1.505 0.000 2.732 239 G HA2 0.700 4.660 3.960 0.000 0.000 0.296 239 G HA3 0.700 4.660 3.960 0.000 0.000 0.296 239 G C -1.858 172.582 174.900 -0.767 0.000 1.448 239 G CA -0.837 43.509 45.100 -1.257 0.000 0.911 239 G HN 0.733 nan 8.290 nan 0.000 0.528 240 F N -0.026 119.566 119.950 -0.596 0.000 2.665 240 F HA 0.722 5.249 4.527 0.000 0.000 0.308 240 F C -1.287 174.307 175.800 -0.344 0.000 1.112 240 F CA -1.717 56.096 58.000 -0.312 0.000 0.972 240 F CB 1.493 40.331 39.000 -0.271 0.000 1.295 240 F HN 0.537 nan 8.300 nan 0.000 0.440 241 L N 3.875 125.025 121.223 -0.122 0.000 2.410 241 L HA 0.332 4.672 4.340 0.000 0.000 0.273 241 L C -0.176 176.568 176.870 -0.210 0.000 1.144 241 L CA 0.149 54.591 54.840 -0.663 0.000 0.863 241 L CB 0.764 42.585 42.059 -0.398 0.000 1.140 241 L HN 0.990 nan 8.230 nan 0.000 0.463 242 L N 4.441 125.449 121.223 -0.357 0.000 2.187 242 L HA 0.162 4.502 4.340 0.000 0.000 0.197 242 L C -0.380 176.352 176.870 -0.229 0.000 1.090 242 L CA 0.243 54.890 54.840 -0.320 0.000 0.781 242 L CB 0.183 41.826 42.059 -0.692 0.000 0.956 242 L HN 0.538 nan 8.230 nan 0.000 0.463 243 Y N 0.262 120.497 120.300 -0.108 0.000 2.338 243 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 243 Y C 0.075 175.891 175.900 -0.139 0.000 0.968 243 Y CA -1.825 56.205 58.100 -0.117 0.000 1.123 243 Y CB 0.347 38.737 38.460 -0.118 0.000 1.165 243 Y HN 0.149 nan 8.280 nan 0.000 0.452 244 H N 0.292 119.359 119.070 -0.005 0.000 2.551 244 H HA 0.311 4.867 4.556 0.000 0.000 0.358 244 H C -0.954 174.348 175.328 -0.044 0.000 1.151 244 H CA -0.558 55.434 56.048 -0.094 0.000 1.374 244 H CB 1.022 30.573 29.762 -0.352 0.000 1.473 244 H HN 0.486 nan 8.280 nan 0.000 0.574 245 D N 1.832 122.262 120.400 0.050 0.000 2.345 245 D HA 0.091 4.731 4.640 0.000 0.000 0.247 245 D C 0.261 176.568 176.300 0.013 0.000 1.108 245 D CA 0.043 54.072 54.000 0.049 0.000 0.894 245 D CB 1.085 41.993 40.800 0.181 0.000 1.203 245 D HN 0.647 nan 8.370 nan 0.000 0.430 246 T N -0.393 114.140 114.554 -0.036 0.000 3.336 246 T HA 0.283 4.633 4.350 0.000 0.000 0.384 246 T C 0.394 175.111 174.700 0.029 0.000 1.704 246 T CA -1.062 61.037 62.100 -0.001 0.000 1.334 246 T CB 0.020 68.853 68.868 -0.058 0.000 1.131 246 T HN 0.081 nan 8.240 nan 0.000 0.684 247 N N 0.000 118.735 118.700 0.059 0.000 1.763 247 N HA 0.000 4.740 4.740 0.000 0.000 0.220 247 N CA 0.000 53.082 53.050 0.053 0.000 0.885 247 N CB 0.000 38.528 38.487 0.069 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667