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 2doh_1_X DATA FIRST_RESID 81 DATA SEQUENCE LSEcKTGNGK NYRGTMSKTK NGITcQKWSS TSPHRPRFSP ATHPSEGLEE DATA SEQUENCE NYcRNPDNDP QGPWcYTTDP EKRYDYcDIL EcEEEcMHCS GENYDGKISK DATA SEQUENCE TMSGLEcQAW DSQSPHAHGY IPSKFPNKNL KKNYcRNPDR ELRPWcFTTD DATA SEQUENCE PNKRWELcDI PRcTT 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.813 176.870 -0.096 0.000 1.165 81 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 81 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 82 S N 1.590 117.235 115.700 -0.092 0.000 2.488 82 S HA 0.166 4.627 4.470 -0.015 0.000 0.278 82 S C 0.159 174.729 174.600 -0.050 0.000 1.259 82 S CA -0.242 57.927 58.200 -0.053 0.000 1.061 82 S CB 0.229 63.415 63.200 -0.023 0.000 0.910 82 S HN 0.292 nan 8.310 nan 0.000 0.491 83 E N 3.136 123.342 120.200 0.010 0.000 2.338 83 E HA 0.162 4.503 4.350 -0.015 0.000 0.231 83 E C -0.029 176.684 176.600 0.188 0.000 1.231 83 E CA -0.158 56.303 56.400 0.101 0.000 1.490 83 E CB -0.406 29.322 29.700 0.047 0.000 1.360 83 E HN 0.679 nan 8.360 nan 0.000 0.435 84 c N -0.894 117.835 118.600 0.214 0.000 3.241 84 c HA 0.731 5.292 4.570 -0.015 0.000 0.312 84 c C -0.701 173.514 174.090 0.209 0.000 1.350 84 c CA -1.306 55.114 56.329 0.152 0.000 1.415 84 c CB 1.571 44.118 42.510 0.063 0.000 1.770 84 c HN 0.300 nan 8.230 nan 0.000 0.466 85 K N 0.489 120.931 120.400 0.070 0.000 2.208 85 K HA 0.858 5.169 4.320 -0.015 0.000 0.247 85 K C -0.410 176.207 176.600 0.028 0.000 0.953 85 K CA -0.063 56.258 56.287 0.057 0.000 0.837 85 K CB 1.771 34.213 32.500 -0.098 0.000 1.131 85 K HN 0.988 nan 8.250 nan 0.000 0.431 86 T N -1.605 112.971 114.554 0.036 0.000 2.908 86 T HA 0.662 5.003 4.350 -0.015 0.000 0.290 86 T C 0.753 175.461 174.700 0.014 0.000 1.034 86 T CA -0.117 61.993 62.100 0.017 0.000 1.010 86 T CB 1.330 70.209 68.868 0.018 0.000 1.068 86 T HN 1.062 nan 8.240 nan 0.000 0.481 87 G N 3.263 112.066 108.800 0.005 0.000 2.594 87 G HA2 -0.384 3.567 3.960 -0.015 0.000 0.297 87 G HA3 -0.384 3.567 3.960 -0.015 0.000 0.297 87 G C 0.636 175.539 174.900 0.004 0.000 1.273 87 G CA 0.605 45.708 45.100 0.004 0.000 0.974 87 G HN 1.499 nan 8.290 nan 0.000 0.552 88 N N 1.865 120.573 118.700 0.012 0.000 2.515 88 N HA 0.355 5.086 4.740 -0.015 0.000 0.191 88 N C 1.648 177.177 175.510 0.032 0.000 1.182 88 N CA 1.522 54.586 53.050 0.022 0.000 0.879 88 N CB -0.263 38.244 38.487 0.033 0.000 0.984 88 N HN 2.374 nan 8.380 nan 0.000 0.453 89 G N 0.384 109.201 108.800 0.028 0.000 2.198 89 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.257 89 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.257 89 G C 0.834 175.777 174.900 0.071 0.000 1.042 89 G CA 0.385 45.513 45.100 0.047 0.000 0.791 89 G HN 0.380 nan 8.290 nan 0.000 0.502 90 K N 0.515 120.942 120.400 0.045 0.000 2.097 90 K HA -0.130 4.181 4.320 -0.015 0.000 0.206 90 K C 2.136 178.749 176.600 0.021 0.000 1.049 90 K CA 1.848 58.148 56.287 0.022 0.000 0.933 90 K CB -0.074 32.433 32.500 0.012 0.000 0.717 90 K HN 0.724 nan 8.250 nan 0.000 0.442 91 N N -1.311 117.413 118.700 0.040 0.000 2.230 91 N HA -0.110 4.621 4.740 -0.015 0.000 0.202 91 N C 0.051 175.591 175.510 0.050 0.000 1.119 91 N CA -0.422 52.643 53.050 0.024 0.000 0.851 91 N CB -0.548 37.946 38.487 0.012 0.000 0.990 91 N HN 0.029 nan 8.380 nan 0.000 0.497 92 Y N 1.885 122.163 120.300 -0.037 0.000 2.717 92 Y HA 0.138 4.678 4.550 -0.016 0.000 0.330 92 Y C 0.390 176.261 175.900 -0.047 0.000 1.217 92 Y CA 0.138 58.216 58.100 -0.037 0.000 1.506 92 Y CB 0.572 39.016 38.460 -0.026 0.000 1.268 92 Y HN -0.003 nan 8.280 nan 0.000 0.561 93 R N 4.907 125.012 120.500 -0.657 0.000 2.642 93 R HA 0.243 4.574 4.340 -0.015 0.000 0.435 93 R C 0.478 176.295 176.300 -0.805 0.000 1.046 93 R CA 0.241 55.996 56.100 -0.576 0.000 1.103 93 R CB 0.366 30.502 30.300 -0.274 0.000 1.425 93 R HN 0.903 nan 8.270 nan 0.000 0.586 94 G N 0.150 108.001 108.800 -1.582 0.000 2.570 94 G HA2 0.119 4.070 3.960 -0.015 0.000 0.276 94 G HA3 0.119 4.070 3.960 -0.015 0.000 0.276 94 G C 0.644 175.160 174.900 -0.640 0.000 1.346 94 G CA 0.240 44.798 45.100 -0.904 0.000 1.034 94 G HN 0.154 nan 8.290 nan 0.000 0.512 95 T N -2.930 111.387 114.554 -0.394 0.000 3.132 95 T HA 0.304 4.645 4.350 -0.015 0.000 0.274 95 T C 0.784 175.424 174.700 -0.100 0.000 1.011 95 T CA -0.354 61.388 62.100 -0.596 0.000 0.899 95 T CB -0.030 68.523 68.868 -0.524 0.000 1.089 95 T HN 0.284 nan 8.240 nan 0.000 0.543 96 M N 3.960 123.625 119.600 0.108 0.000 2.261 96 M HA 0.203 4.674 4.480 -0.015 0.000 0.350 96 M C 0.789 177.235 176.300 0.244 0.000 1.343 96 M CA 0.377 55.779 55.300 0.170 0.000 1.003 96 M CB 0.341 33.046 32.600 0.175 0.000 1.848 96 M HN 0.342 nan 8.290 nan 0.000 0.456 97 S N 3.247 119.067 115.700 0.201 0.000 3.031 97 S HA 0.426 4.887 4.470 -0.015 0.000 0.253 97 S C -0.143 174.518 174.600 0.101 0.000 0.996 97 S CA -0.763 57.559 58.200 0.204 0.000 1.098 97 S CB 0.104 63.457 63.200 0.256 0.000 1.042 97 S HN 0.738 nan 8.310 nan 0.000 0.593 98 K N 1.520 121.970 120.400 0.082 0.000 2.350 98 K HA 0.609 4.920 4.320 -0.015 0.000 0.241 98 K C -0.066 176.562 176.600 0.046 0.000 0.994 98 K CA -0.596 55.721 56.287 0.049 0.000 0.839 98 K CB 1.865 34.389 32.500 0.040 0.000 1.244 98 K HN 0.363 nan 8.250 nan 0.000 0.443 99 T N -2.271 112.301 114.554 0.030 0.000 2.810 99 T HA 0.130 4.471 4.350 -0.015 0.000 0.277 99 T C 1.094 175.812 174.700 0.029 0.000 0.973 99 T CA -0.530 61.588 62.100 0.029 0.000 0.949 99 T CB 0.754 69.625 68.868 0.004 0.000 1.075 99 T HN 0.715 nan 8.240 nan 0.000 0.537 100 K N 0.144 120.565 120.400 0.036 0.000 2.362 100 K HA -0.052 4.259 4.320 -0.015 0.000 0.200 100 K C 0.963 177.572 176.600 0.014 0.000 1.046 100 K CA 1.397 57.702 56.287 0.029 0.000 0.952 100 K CB -0.501 32.025 32.500 0.044 0.000 0.753 100 K HN 0.622 nan 8.250 nan 0.000 0.466 101 N N 0.123 118.828 118.700 0.008 0.000 2.238 101 N HA 0.132 4.863 4.740 -0.015 0.000 0.222 101 N C -0.014 175.498 175.510 0.004 0.000 1.133 101 N CA 0.165 53.216 53.050 0.002 0.000 0.854 101 N CB 1.286 39.770 38.487 -0.005 0.000 1.041 101 N HN 0.432 nan 8.380 nan 0.000 0.510 102 G N 0.782 109.587 108.800 0.008 0.000 2.143 102 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.249 102 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.249 102 G C -0.116 174.791 174.900 0.012 0.000 0.981 102 G CA -0.370 44.736 45.100 0.011 0.000 0.665 102 G HN 0.169 nan 8.290 nan 0.000 0.528 103 I N 2.016 122.592 120.570 0.010 0.000 2.416 103 I HA 0.279 4.440 4.170 -0.015 0.000 0.288 103 I C 1.182 177.308 176.117 0.015 0.000 1.051 103 I CA -0.364 60.943 61.300 0.012 0.000 1.375 103 I CB 0.389 38.395 38.000 0.010 0.000 1.407 103 I HN -0.010 nan 8.210 nan 0.000 0.516 104 T N 5.763 120.326 114.554 0.015 0.000 2.902 104 T HA 0.074 4.415 4.350 -0.015 0.000 0.301 104 T C 0.436 175.138 174.700 0.004 0.000 1.012 104 T CA -0.163 61.945 62.100 0.013 0.000 1.151 104 T CB 0.035 68.909 68.868 0.009 0.000 0.946 104 T HN 0.612 nan 8.240 nan 0.000 0.542 105 c N 3.963 122.558 118.600 -0.009 0.000 2.676 105 c HA 0.147 4.708 4.570 -0.015 0.000 0.416 105 c C 1.195 175.237 174.090 -0.080 0.000 1.299 105 c CA -0.563 55.732 56.329 -0.057 0.000 2.048 105 c CB -0.369 42.083 42.510 -0.097 0.000 2.713 105 c HN 0.785 nan 8.230 nan 0.000 0.624 106 Q N 1.851 121.599 119.800 -0.085 0.000 2.373 106 Q HA 0.148 4.479 4.340 -0.015 0.000 0.255 106 Q C -0.200 175.662 176.000 -0.230 0.000 0.980 106 Q CA 0.008 55.754 55.803 -0.094 0.000 0.882 106 Q CB 0.522 29.268 28.738 0.013 0.000 1.249 106 Q HN 0.607 nan 8.270 nan 0.000 0.438 107 K N 2.747 123.054 120.400 -0.154 0.000 2.412 107 K HA -0.073 4.238 4.320 -0.015 0.000 0.281 107 K C 0.300 176.849 176.600 -0.084 0.000 1.027 107 K CA 0.050 56.254 56.287 -0.138 0.000 0.989 107 K CB 0.430 32.899 32.500 -0.052 0.000 0.935 107 K HN 0.652 nan 8.250 nan 0.000 0.475 108 W N 1.037 122.364 121.300 0.045 0.000 2.421 108 W HA -0.135 4.523 4.660 -0.004 0.000 0.270 108 W C 2.095 178.644 176.519 0.050 0.000 1.233 108 W CA 0.487 57.889 57.345 0.095 0.000 1.226 108 W CB -0.032 29.467 29.460 0.064 0.000 1.121 108 W HN 0.498 nan 8.180 nan 0.000 0.579 109 S N -0.594 115.232 115.700 0.210 0.000 2.558 109 S HA 0.023 4.484 4.470 -0.015 0.000 0.217 109 S C 1.004 175.638 174.600 0.057 0.000 0.975 109 S CA 0.190 58.462 58.200 0.119 0.000 0.912 109 S CB -0.353 62.898 63.200 0.085 0.000 0.776 109 S HN 0.105 nan 8.310 nan 0.000 0.526 110 S N 1.045 116.766 115.700 0.035 0.000 2.616 110 S HA 0.355 4.816 4.470 -0.015 0.000 0.277 110 S C 0.681 175.265 174.600 -0.027 0.000 1.234 110 S CA -0.131 58.065 58.200 -0.006 0.000 1.028 110 S CB 1.437 64.621 63.200 -0.026 0.000 0.988 110 S HN 0.287 nan 8.310 nan 0.000 0.522 111 T N -0.270 114.259 114.554 -0.042 0.000 3.228 111 T HA 0.389 4.730 4.350 -0.015 0.000 0.278 111 T C 0.118 174.772 174.700 -0.076 0.000 1.014 111 T CA -0.423 61.641 62.100 -0.060 0.000 0.904 111 T CB -0.131 68.709 68.868 -0.046 0.000 1.110 111 T HN 0.458 nan 8.240 nan 0.000 0.541 112 S N 1.934 117.583 115.700 -0.086 0.000 2.541 112 S HA 0.574 5.035 4.470 -0.015 0.000 0.280 112 S C -2.413 172.095 174.600 -0.154 0.000 1.112 112 S CA -1.420 56.707 58.200 -0.122 0.000 0.925 112 S CB 2.188 65.334 63.200 -0.091 0.000 1.067 112 S HN 0.003 nan 8.310 nan 0.000 0.479 113 P HA 0.161 nan 4.420 nan 0.000 0.249 113 P C -0.601 176.367 177.300 -0.554 0.000 1.229 113 P CA 0.355 63.204 63.100 -0.419 0.000 0.788 113 P CB -0.199 31.169 31.700 -0.554 0.000 1.072 114 H N -0.799 118.222 119.070 -0.082 0.000 2.622 114 H HA 0.482 5.029 4.556 -0.015 0.000 0.363 114 H C 0.018 175.229 175.328 -0.196 0.000 1.151 114 H CA -0.910 55.061 56.048 -0.128 0.000 1.184 114 H CB 1.862 31.545 29.762 -0.131 0.000 1.643 114 H HN -0.225 nan 8.280 nan 0.000 0.531 115 R N 3.068 123.521 120.500 -0.077 0.000 2.205 115 R HA 0.280 4.611 4.340 -0.015 0.000 0.342 115 R C -2.650 173.499 176.300 -0.252 0.000 1.058 115 R CA -1.686 54.335 56.100 -0.131 0.000 0.904 115 R CB 0.209 30.463 30.300 -0.078 0.000 1.089 115 R HN 0.405 nan 8.270 nan 0.000 0.471 116 P HA 0.061 nan 4.420 nan 0.000 0.268 116 P C -0.261 176.974 177.300 -0.109 0.000 1.205 116 P CA -0.099 62.759 63.100 -0.403 0.000 0.771 116 P CB 0.806 32.444 31.700 -0.103 0.000 0.858 117 R N 0.953 121.455 120.500 0.004 0.000 2.210 117 R HA 0.177 4.509 4.340 -0.015 0.000 0.203 117 R C 0.011 175.977 176.300 -0.556 0.000 1.010 117 R CA 0.530 56.482 56.100 -0.247 0.000 1.008 117 R CB 0.038 30.148 30.300 -0.317 0.000 0.923 117 R HN 0.420 nan 8.270 nan 0.000 0.469 118 F N 0.431 120.480 119.950 0.166 0.000 2.427 118 F HA 0.329 4.842 4.527 -0.023 0.000 0.348 118 F C 0.095 175.963 175.800 0.114 0.000 1.125 118 F CA -0.741 57.219 58.000 -0.066 0.000 0.989 118 F CB 1.875 40.901 39.000 0.045 0.000 1.165 118 F HN -0.176 nan 8.300 nan 0.000 0.442 119 S N 2.762 118.509 115.700 0.077 0.000 2.579 119 S HA 0.553 5.014 4.470 -0.015 0.000 0.272 119 S C -2.606 172.045 174.600 0.085 0.000 1.141 119 S CA -1.632 56.655 58.200 0.145 0.000 0.843 119 S CB 2.357 65.621 63.200 0.107 0.000 1.122 119 S HN 0.145 nan 8.310 nan 0.000 0.468 120 P HA -0.095 nan 4.420 nan 0.000 0.216 120 P C 1.594 178.932 177.300 0.063 0.000 1.153 120 P CA 2.362 65.492 63.100 0.050 0.000 0.858 120 P CB -0.232 31.497 31.700 0.049 0.000 0.789 121 A N -0.483 122.374 122.820 0.062 0.000 1.902 121 A HA -0.182 4.129 4.320 -0.015 0.000 0.217 121 A C 2.242 179.874 177.584 0.080 0.000 1.181 121 A CA 2.706 54.776 52.037 0.056 0.000 0.623 121 A CB -1.869 17.155 19.000 0.040 0.000 0.818 121 A HN 0.369 nan 8.150 nan 0.000 0.443 122 T N -4.488 110.129 114.554 0.104 0.000 3.014 122 T HA 0.041 4.382 4.350 -0.015 0.000 0.263 122 T C 0.504 175.483 174.700 0.464 0.000 1.078 122 T CA 1.247 63.464 62.100 0.195 0.000 1.135 122 T CB -0.210 68.702 68.868 0.074 0.000 0.895 122 T HN 0.431 nan 8.240 nan 0.000 0.480 123 H N 1.222 120.318 119.070 0.045 0.000 2.511 123 H HA 0.351 4.910 4.556 0.005 0.000 0.228 123 H C -2.110 173.218 175.328 0.001 0.000 1.424 123 H CA -2.815 53.263 56.048 0.049 0.000 1.321 123 H CB 1.022 30.857 29.762 0.121 0.000 1.720 123 H HN 0.192 nan 8.280 nan 0.000 0.512 124 P HA -0.099 nan 4.420 nan 0.000 0.225 124 P C 0.925 178.225 177.300 0.001 0.000 1.148 124 P CA 0.903 64.023 63.100 0.033 0.000 0.779 124 P CB 0.413 32.127 31.700 0.024 0.000 0.780 125 S N -1.688 114.007 115.700 -0.008 0.000 2.582 125 S HA 0.188 4.649 4.470 -0.015 0.000 0.234 125 S C 1.052 175.625 174.600 -0.045 0.000 0.961 125 S CA -0.325 57.859 58.200 -0.028 0.000 0.953 125 S CB -0.312 62.870 63.200 -0.030 0.000 0.800 125 S HN -0.030 nan 8.310 nan 0.000 0.471 126 E N 1.204 121.370 120.200 -0.057 0.000 2.501 126 E HA 0.230 4.572 4.350 -0.015 0.000 0.201 126 E C 1.036 177.533 176.600 -0.172 0.000 1.016 126 E CA 0.207 56.543 56.400 -0.107 0.000 0.920 126 E CB 0.293 29.934 29.700 -0.099 0.000 1.023 126 E HN 0.673 nan 8.360 nan 0.000 0.474 127 G N 2.139 110.861 108.800 -0.130 0.000 2.273 127 G HA2 -0.287 3.664 3.960 -0.015 0.000 0.280 127 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.280 127 G C 0.244 175.028 174.900 -0.193 0.000 1.047 127 G CA 0.124 45.152 45.100 -0.120 0.000 0.869 127 G HN 0.267 nan 8.290 nan 0.000 0.502 128 L N 0.341 121.385 121.223 -0.298 0.000 2.404 128 L HA 0.437 4.768 4.340 -0.015 0.000 0.277 128 L C 0.598 177.351 176.870 -0.195 0.000 1.184 128 L CA 0.081 54.562 54.840 -0.598 0.000 1.013 128 L CB 0.263 41.869 42.059 -0.754 0.000 1.318 128 L HN 0.267 nan 8.230 nan 0.000 0.435 129 E N 1.949 122.146 120.200 -0.005 0.000 2.277 129 E HA 0.328 4.669 4.350 -0.015 0.000 0.266 129 E C -0.105 176.470 176.600 -0.042 0.000 0.901 129 E CA -0.699 55.739 56.400 0.063 0.000 0.782 129 E CB 1.669 31.427 29.700 0.097 0.000 1.228 129 E HN 0.323 nan 8.360 nan 0.000 0.424 130 E N 1.247 121.351 120.200 -0.161 0.000 3.484 130 E HA -0.308 4.033 4.350 -0.015 0.000 0.416 130 E C 0.272 176.746 176.600 -0.211 0.000 1.593 130 E CA 1.807 58.011 56.400 -0.326 0.000 1.570 130 E CB -0.808 28.428 29.700 -0.773 0.000 1.551 130 E HN 0.792 nan 8.360 nan 0.000 0.437 131 N N 0.552 119.019 118.700 -0.389 0.000 2.571 131 N HA 0.086 4.818 4.740 -0.015 0.000 0.298 131 N C -1.198 174.311 175.510 -0.002 0.000 1.671 131 N CA -0.188 52.727 53.050 -0.225 0.000 0.900 131 N CB -0.258 38.121 38.487 -0.179 0.000 1.365 131 N HN 0.092 nan 8.380 nan 0.000 0.493 132 Y N 0.443 120.914 120.300 0.284 0.000 2.304 132 Y HA 0.283 4.823 4.550 -0.017 0.000 0.328 132 Y C 1.143 177.279 175.900 0.393 0.000 1.123 132 Y CA -1.807 56.457 58.100 0.274 0.000 1.218 132 Y CB 0.543 39.121 38.460 0.197 0.000 1.207 132 Y HN 0.127 nan 8.280 nan 0.000 0.495 133 c N 5.994 124.865 118.600 0.451 0.000 2.596 133 c HA 0.279 4.840 4.570 -0.015 0.000 0.414 133 c C 0.704 175.000 174.090 0.343 0.000 1.396 133 c CA -0.342 56.184 56.329 0.328 0.000 1.698 133 c CB -1.191 41.440 42.510 0.201 0.000 2.572 133 c HN 0.648 nan 8.230 nan 0.000 0.604 134 R N 2.229 122.811 120.500 0.137 0.000 2.781 134 R HA 0.387 4.719 4.340 -0.015 0.000 0.269 134 R C -0.947 175.123 176.300 -0.384 0.000 1.025 134 R CA -0.734 55.305 56.100 -0.103 0.000 0.914 134 R CB 1.230 31.305 30.300 -0.374 0.000 1.236 134 R HN 0.611 nan 8.270 nan 0.000 0.465 135 N N 1.979 120.516 118.700 -0.271 0.000 2.791 135 N HA 0.225 4.956 4.740 -0.015 0.000 0.265 135 N C -2.031 173.362 175.510 -0.194 0.000 1.580 135 N CA -1.709 51.230 53.050 -0.185 0.000 0.809 135 N CB 0.889 39.391 38.487 0.024 0.000 1.178 135 N HN 0.187 nan 8.380 nan 0.000 0.499 136 P HA 0.056 nan 4.420 nan 0.000 0.236 136 P C -0.051 177.093 177.300 -0.260 0.000 1.177 136 P CA 0.796 63.707 63.100 -0.315 0.000 0.773 136 P CB 0.389 31.815 31.700 -0.457 0.000 0.878 137 D N -2.413 117.829 120.400 -0.264 0.000 2.513 137 D HA 0.027 4.658 4.640 -0.015 0.000 0.222 137 D C 0.311 176.619 176.300 0.014 0.000 1.210 137 D CA -0.848 53.052 54.000 -0.167 0.000 0.825 137 D CB -1.269 39.305 40.800 -0.376 0.000 1.037 137 D HN -0.196 nan 8.370 nan 0.000 0.506 138 N N 1.384 120.106 118.700 0.035 0.000 2.738 138 N HA -0.194 4.537 4.740 -0.015 0.000 0.249 138 N C -1.041 174.516 175.510 0.079 0.000 1.047 138 N CA 0.655 53.739 53.050 0.056 0.000 0.707 138 N CB -1.249 37.261 38.487 0.039 0.000 0.937 138 N HN 0.429 nan 8.380 nan 0.000 0.545 139 D N 0.019 120.502 120.400 0.137 0.000 2.417 139 D HA 0.086 4.717 4.640 -0.015 0.000 0.250 139 D C -1.097 175.268 176.300 0.108 0.000 1.166 139 D CA -1.445 52.642 54.000 0.145 0.000 0.881 139 D CB 0.966 41.927 40.800 0.268 0.000 1.164 139 D HN 0.216 nan 8.370 nan 0.000 0.467 140 P HA -0.103 nan 4.420 nan 0.000 0.226 140 P C 0.605 177.883 177.300 -0.037 0.000 1.153 140 P CA 0.935 64.040 63.100 0.008 0.000 0.777 140 P CB 0.322 32.018 31.700 -0.007 0.000 0.794 141 Q N -0.453 119.296 119.800 -0.085 0.000 2.320 141 Q HA 0.318 4.649 4.340 -0.015 0.000 0.201 141 Q C 0.904 176.818 176.000 -0.142 0.000 0.910 141 Q CA 0.242 55.881 55.803 -0.273 0.000 0.946 141 Q CB 0.171 28.463 28.738 -0.743 0.000 1.062 141 Q HN 0.210 nan 8.270 nan 0.000 0.503 142 G N 1.679 110.525 108.800 0.077 0.000 2.660 142 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.247 142 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.247 142 G C -2.886 172.237 174.900 0.371 0.000 1.328 142 G CA -1.276 43.917 45.100 0.154 0.000 0.884 142 G HN 0.003 nan 8.290 nan 0.000 0.531 143 P HA 0.359 nan 4.420 nan 0.000 0.266 143 P C 0.133 177.639 177.300 0.342 0.000 1.195 143 P CA 0.594 63.789 63.100 0.159 0.000 0.768 143 P CB 0.268 31.936 31.700 -0.054 0.000 0.838 144 W N 1.349 122.739 121.300 0.150 0.000 2.961 144 W HA 0.638 5.288 4.660 -0.017 0.000 0.368 144 W C -1.657 174.912 176.519 0.084 0.000 1.213 144 W CA -0.951 56.421 57.345 0.046 0.000 1.173 144 W CB 0.479 29.866 29.460 -0.121 0.000 1.487 144 W HN 0.612 nan 8.180 nan 0.000 0.585 145 c N -1.111 117.621 118.600 0.220 0.000 3.285 145 c HA 0.636 5.197 4.570 -0.015 0.000 0.325 145 c C -0.850 173.199 174.090 -0.069 0.000 1.304 145 c CA -1.030 55.157 56.329 -0.236 0.000 1.319 145 c CB 0.671 42.989 42.510 -0.320 0.000 1.640 145 c HN 0.610 nan 8.230 nan 0.000 0.477 146 Y N 1.733 121.972 120.300 -0.102 0.000 2.497 146 Y HA 0.458 4.998 4.550 -0.017 0.000 0.334 146 Y C 1.586 177.468 175.900 -0.031 0.000 1.199 146 Y CA 1.017 59.120 58.100 0.004 0.000 1.425 146 Y CB 0.589 39.048 38.460 -0.002 0.000 1.291 146 Y HN 0.934 nan 8.280 nan 0.000 0.562 147 T N -2.490 112.173 114.554 0.181 0.000 2.944 147 T HA 0.289 4.630 4.350 -0.015 0.000 0.284 147 T C 0.907 175.752 174.700 0.242 0.000 1.010 147 T CA -0.284 61.900 62.100 0.141 0.000 1.025 147 T CB 1.273 70.185 68.868 0.073 0.000 1.079 147 T HN 0.703 nan 8.240 nan 0.000 0.516 148 T N -1.491 113.130 114.554 0.113 0.000 3.169 148 T HA 0.137 4.478 4.350 -0.015 0.000 0.250 148 T C 0.300 175.030 174.700 0.050 0.000 1.111 148 T CA -0.226 61.907 62.100 0.055 0.000 1.010 148 T CB -0.353 68.521 68.868 0.010 0.000 0.984 148 T HN 0.667 nan 8.240 nan 0.000 0.537 149 D N 2.368 122.834 120.400 0.110 0.000 2.339 149 D HA 0.261 4.892 4.640 -0.015 0.000 0.241 149 D C -1.686 174.704 176.300 0.149 0.000 1.183 149 D CA -2.709 51.345 54.000 0.090 0.000 0.859 149 D CB 1.755 42.598 40.800 0.073 0.000 1.067 149 D HN -0.031 nan 8.370 nan 0.000 0.484 150 P HA -0.148 nan 4.420 nan 0.000 0.217 150 P C 0.598 177.998 177.300 0.167 0.000 1.148 150 P CA 1.070 64.170 63.100 -0.001 0.000 0.834 150 P CB 0.319 31.996 31.700 -0.039 0.000 0.783 151 E N -1.017 119.257 120.200 0.124 0.000 2.489 151 E HA 0.012 4.353 4.350 -0.015 0.000 0.193 151 E C 0.639 177.295 176.600 0.092 0.000 1.057 151 E CA 0.382 56.841 56.400 0.097 0.000 0.866 151 E CB 0.069 29.798 29.700 0.048 0.000 0.916 151 E HN 0.305 nan 8.360 nan 0.000 0.500 152 K N 1.156 121.630 120.400 0.124 0.000 2.616 152 K HA 0.215 4.526 4.320 -0.015 0.000 0.241 152 K C 0.710 177.223 176.600 -0.144 0.000 0.961 152 K CA -0.405 55.888 56.287 0.009 0.000 0.942 152 K CB 1.351 33.836 32.500 -0.025 0.000 1.153 152 K HN -0.225 nan 8.250 nan 0.000 0.452 153 R N 2.657 122.993 120.500 -0.272 0.000 2.115 153 R HA -0.185 4.146 4.340 -0.015 0.000 0.239 153 R C 0.111 176.292 176.300 -0.197 0.000 1.133 153 R CA 2.272 58.017 56.100 -0.592 0.000 0.935 153 R CB -0.104 30.123 30.300 -0.121 0.000 0.853 153 R HN 0.654 nan 8.270 nan 0.000 0.433 154 Y N -2.378 117.801 120.300 -0.201 0.000 2.677 154 Y HA 0.623 5.166 4.550 -0.012 0.000 0.334 154 Y C -1.546 174.223 175.900 -0.217 0.000 1.154 154 Y CA -1.415 56.583 58.100 -0.171 0.000 1.070 154 Y CB 1.777 40.074 38.460 -0.272 0.000 1.294 154 Y HN -0.057 nan 8.280 nan 0.000 0.475 155 D N -0.602 119.479 120.400 -0.532 0.000 2.694 155 D HA 0.265 4.896 4.640 -0.015 0.000 0.260 155 D C -1.989 174.107 176.300 -0.341 0.000 1.250 155 D CA -0.681 52.937 54.000 -0.636 0.000 0.763 155 D CB 1.497 42.116 40.800 -0.301 0.000 1.311 155 D HN 0.539 nan 8.370 nan 0.000 0.420 156 Y N 0.053 120.341 120.300 -0.020 0.000 2.304 156 Y HA 0.366 4.906 4.550 -0.016 0.000 0.327 156 Y C 0.814 176.749 175.900 0.059 0.000 1.209 156 Y CA -0.258 57.903 58.100 0.100 0.000 1.299 156 Y CB 0.780 39.273 38.460 0.055 0.000 1.249 156 Y HN 0.215 nan 8.280 nan 0.000 0.519 157 c N 1.445 120.179 118.600 0.222 0.000 2.351 157 c HA 0.266 4.827 4.570 -0.015 0.000 0.359 157 c C 0.120 174.250 174.090 0.067 0.000 1.193 157 c CA -0.790 55.603 56.329 0.106 0.000 2.270 157 c CB 0.874 43.428 42.510 0.072 0.000 2.369 157 c HN 0.742 nan 8.230 nan 0.000 0.553 158 D N 1.542 121.957 120.400 0.026 0.000 2.467 158 D HA 0.500 5.131 4.640 -0.015 0.000 0.220 158 D C -0.684 175.595 176.300 -0.034 0.000 1.103 158 D CA 0.038 54.037 54.000 -0.001 0.000 0.886 158 D CB -0.011 40.789 40.800 0.002 0.000 1.025 158 D HN 0.392 nan 8.370 nan 0.000 0.514 159 I N 3.429 123.955 120.570 -0.073 0.000 2.404 159 I HA 0.197 4.358 4.170 -0.015 0.000 0.293 159 I C 0.432 176.504 176.117 -0.075 0.000 0.992 159 I CA -1.100 60.130 61.300 -0.117 0.000 1.149 159 I CB 1.935 39.755 38.000 -0.300 0.000 1.315 159 I HN 0.176 nan 8.210 nan 0.000 0.446 160 L N 5.484 126.683 121.223 -0.039 0.000 2.667 160 L HA -0.045 4.286 4.340 -0.015 0.000 0.278 160 L C 0.700 177.568 176.870 -0.004 0.000 1.217 160 L CA 0.906 55.745 54.840 -0.000 0.000 0.935 160 L CB 0.156 42.230 42.059 0.026 0.000 1.193 160 L HN 0.734 nan 8.230 nan 0.000 0.493 161 E N 2.929 123.130 120.200 0.003 0.000 2.354 161 E HA 0.126 4.467 4.350 -0.015 0.000 0.269 161 E C -0.506 176.094 176.600 0.000 0.000 1.036 161 E CA -0.799 55.599 56.400 -0.004 0.000 0.876 161 E CB 0.994 30.690 29.700 -0.008 0.000 1.009 161 E HN 0.635 nan 8.360 nan 0.000 0.416 162 c N 4.253 122.849 118.600 -0.005 0.000 2.656 162 c HA 0.197 4.758 4.570 -0.015 0.000 0.391 162 c C 0.630 174.688 174.090 -0.053 0.000 1.300 162 c CA -0.167 56.149 56.329 -0.022 0.000 2.302 162 c CB -0.563 41.941 42.510 -0.010 0.000 2.655 162 c HN 1.032 nan 8.230 nan 0.000 0.656 163 E N -0.083 120.055 120.200 -0.103 0.000 3.274 163 E HA -0.271 4.070 4.350 -0.015 0.000 0.236 163 E C 0.565 177.070 176.600 -0.158 0.000 1.402 163 E CA 1.182 57.478 56.400 -0.172 0.000 2.003 163 E CB -1.224 28.393 29.700 -0.138 0.000 2.069 163 E HN 0.855 nan 8.360 nan 0.000 0.527 164 E N 0.372 120.501 120.200 -0.119 0.000 3.952 164 E HA 0.037 4.378 4.350 -0.015 0.000 0.223 164 E C 1.015 177.618 176.600 0.006 0.000 1.295 164 E CA 1.591 57.962 56.400 -0.049 0.000 1.670 164 E CB -0.538 29.159 29.700 -0.005 0.000 1.588 164 E HN 0.698 nan 8.360 nan 0.000 0.664 165 E N -0.122 120.082 120.200 0.006 0.000 5.246 165 E HA -0.358 3.983 4.350 -0.015 0.000 0.171 165 E C 0.931 177.553 176.600 0.037 0.000 1.393 165 E CA 2.383 58.792 56.400 0.014 0.000 2.071 165 E CB -2.725 26.971 29.700 -0.006 0.000 1.932 165 E HN 1.434 nan 8.360 nan 0.000 0.291 166 c N 0.290 118.908 118.600 0.029 0.000 3.291 166 c HA 0.879 5.440 4.570 -0.015 0.000 0.316 166 c C 0.199 174.246 174.090 -0.071 0.000 1.391 166 c CA -0.584 55.724 56.329 -0.035 0.000 1.394 166 c CB 1.443 43.899 42.510 -0.091 0.000 1.744 166 c HN 0.641 nan 8.230 nan 0.000 0.461 167 M N 0.836 120.341 119.600 -0.158 0.000 2.436 167 M HA 0.623 5.094 4.480 -0.015 0.000 0.331 167 M C -1.208 174.950 176.300 -0.237 0.000 1.135 167 M CA -0.037 55.168 55.300 -0.158 0.000 0.987 167 M CB 1.001 33.502 32.600 -0.164 0.000 1.687 167 M HN 0.860 nan 8.290 nan 0.000 0.445 168 H N 1.627 120.731 119.070 0.055 0.000 2.548 168 H HA 0.460 5.007 4.556 -0.015 0.000 0.331 168 H C 0.661 176.005 175.328 0.027 0.000 1.093 168 H CA 0.083 56.151 56.048 0.034 0.000 1.367 168 H CB 0.832 30.616 29.762 0.037 0.000 1.455 168 H HN 1.085 nan 8.280 nan 0.000 0.519 169 C N 1.170 120.545 119.300 0.125 0.000 1.690 169 C HA -0.322 4.130 4.460 -0.015 0.000 0.095 169 C C 2.207 177.223 174.990 0.044 0.000 0.715 169 C CA 1.279 60.343 59.018 0.075 0.000 0.789 169 C CB -1.797 25.991 27.740 0.080 0.000 3.214 169 C HN 0.974 nan 8.230 nan 0.000 1.074 170 S N 1.388 117.116 115.700 0.047 0.000 2.578 170 S HA 0.477 4.939 4.470 -0.015 0.000 0.231 170 S C 0.976 175.599 174.600 0.038 0.000 0.994 170 S CA 1.388 59.608 58.200 0.033 0.000 0.956 170 S CB 0.651 63.873 63.200 0.037 0.000 0.870 170 S HN 2.844 nan 8.310 nan 0.000 0.494 171 G N 1.525 110.360 108.800 0.059 0.000 2.130 171 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.216 171 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.216 171 G C 0.337 175.310 174.900 0.122 0.000 0.999 171 G CA 0.280 45.433 45.100 0.089 0.000 0.686 171 G HN 0.525 nan 8.290 nan 0.000 0.515 172 E N 1.113 121.369 120.200 0.093 0.000 2.097 172 E HA -0.147 4.194 4.350 -0.015 0.000 0.196 172 E C 1.963 178.605 176.600 0.071 0.000 1.000 172 E CA 1.658 58.100 56.400 0.071 0.000 0.804 172 E CB -0.199 29.535 29.700 0.057 0.000 0.740 172 E HN 0.746 nan 8.360 nan 0.000 0.454 173 N N -0.114 118.644 118.700 0.097 0.000 2.279 173 N HA -0.075 4.656 4.740 -0.015 0.000 0.226 173 N C -0.767 174.803 175.510 0.101 0.000 1.126 173 N CA -0.372 52.726 53.050 0.081 0.000 0.846 173 N CB -0.456 38.080 38.487 0.082 0.000 1.050 173 N HN 0.160 nan 8.380 nan 0.000 0.502 174 Y N 2.634 122.936 120.300 0.004 0.000 2.496 174 Y HA 0.163 4.705 4.550 -0.014 0.000 0.334 174 Y C 0.031 175.914 175.900 -0.028 0.000 1.080 174 Y CA -0.576 57.514 58.100 -0.017 0.000 1.355 174 Y CB 0.603 39.045 38.460 -0.029 0.000 1.193 174 Y HN 0.160 nan 8.280 nan 0.000 0.523 175 D N 3.441 123.431 120.400 -0.683 0.000 2.720 175 D HA 0.220 4.851 4.640 -0.015 0.000 0.285 175 D C 0.662 176.510 176.300 -0.754 0.000 1.359 175 D CA -0.151 53.510 54.000 -0.564 0.000 0.818 175 D CB -0.319 40.333 40.800 -0.248 0.000 1.108 175 D HN 0.670 nan 8.370 nan 0.000 0.474 176 G N 0.254 108.131 108.800 -1.539 0.000 2.516 176 G HA2 0.211 4.162 3.960 -0.015 0.000 0.276 176 G HA3 0.211 4.162 3.960 -0.015 0.000 0.276 176 G C 0.500 175.009 174.900 -0.650 0.000 1.390 176 G CA -0.600 43.964 45.100 -0.894 0.000 1.050 176 G HN 0.085 nan 8.290 nan 0.000 0.519 177 K N -1.009 119.144 120.400 -0.412 0.000 2.413 177 K HA 0.251 4.562 4.320 -0.015 0.000 0.204 177 K C 0.298 176.741 176.600 -0.262 0.000 1.041 177 K CA -0.207 55.638 56.287 -0.737 0.000 1.082 177 K CB 0.466 32.689 32.500 -0.462 0.000 0.871 177 K HN 0.322 nan 8.250 nan 0.000 0.535 178 I N 1.833 122.420 120.570 0.029 0.000 2.588 178 I HA -0.083 4.078 4.170 -0.015 0.000 0.283 178 I C 0.973 177.212 176.117 0.202 0.000 1.119 178 I CA 0.477 61.843 61.300 0.110 0.000 1.419 178 I CB 1.023 39.078 38.000 0.092 0.000 1.394 178 I HN 0.046 nan 8.210 nan 0.000 0.562 179 S N 4.976 120.789 115.700 0.187 0.000 3.021 179 S HA 0.240 4.701 4.470 -0.015 0.000 0.252 179 S C -0.245 174.416 174.600 0.101 0.000 0.996 179 S CA -0.767 57.556 58.200 0.205 0.000 1.084 179 S CB -0.016 63.350 63.200 0.278 0.000 1.021 179 S HN 0.717 nan 8.310 nan 0.000 0.566 180 K N 0.410 120.856 120.400 0.076 0.000 2.443 180 K HA 0.658 4.970 4.320 -0.015 0.000 0.251 180 K C -0.364 176.259 176.600 0.038 0.000 0.972 180 K CA -0.572 55.742 56.287 0.045 0.000 0.833 180 K CB 1.387 33.908 32.500 0.035 0.000 1.317 180 K HN 0.090 nan 8.250 nan 0.000 0.441 181 T N -1.485 113.086 114.554 0.028 0.000 2.824 181 T HA 0.172 4.513 4.350 -0.015 0.000 0.277 181 T C 1.542 176.250 174.700 0.013 0.000 0.975 181 T CA -0.709 61.408 62.100 0.028 0.000 0.966 181 T CB 0.653 69.535 68.868 0.024 0.000 1.054 181 T HN 0.718 nan 8.240 nan 0.000 0.533 182 M N 0.494 120.099 119.600 0.010 0.000 2.124 182 M HA -0.205 4.267 4.480 -0.015 0.000 0.253 182 M C 2.204 178.496 176.300 -0.012 0.000 1.077 182 M CA 2.175 57.472 55.300 -0.005 0.000 1.085 182 M CB -0.568 32.025 32.600 -0.012 0.000 1.320 182 M HN 0.753 nan 8.290 nan 0.000 0.404 183 S N -1.507 114.183 115.700 -0.018 0.000 2.558 183 S HA 0.204 4.665 4.470 -0.015 0.000 0.217 183 S C 1.057 175.650 174.600 -0.012 0.000 0.975 183 S CA 0.695 58.882 58.200 -0.021 0.000 0.912 183 S CB 0.504 63.683 63.200 -0.035 0.000 0.776 183 S HN 0.805 nan 8.310 nan 0.000 0.526 184 G N 1.025 109.822 108.800 -0.004 0.000 2.163 184 G HA2 -0.182 3.769 3.960 -0.015 0.000 0.213 184 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.213 184 G C -0.055 174.849 174.900 0.006 0.000 0.991 184 G CA -0.434 44.667 45.100 0.002 0.000 0.653 184 G HN 0.402 nan 8.290 nan 0.000 0.518 185 L N 0.835 122.062 121.223 0.005 0.000 2.426 185 L HA 0.530 4.861 4.340 -0.015 0.000 0.271 185 L C 0.881 177.761 176.870 0.017 0.000 1.169 185 L CA -0.601 54.246 54.840 0.011 0.000 0.836 185 L CB 0.799 42.865 42.059 0.012 0.000 1.112 185 L HN 0.204 nan 8.230 nan 0.000 0.465 186 E N 1.540 121.751 120.200 0.017 0.000 2.344 186 E HA 0.107 4.448 4.350 -0.015 0.000 0.270 186 E C -0.895 175.709 176.600 0.008 0.000 1.021 186 E CA -0.299 56.111 56.400 0.017 0.000 0.887 186 E CB 0.685 30.393 29.700 0.014 0.000 0.997 186 E HN 0.508 nan 8.360 nan 0.000 0.429 187 c N 4.289 122.884 118.600 -0.008 0.000 2.676 187 c HA 0.083 4.644 4.570 -0.015 0.000 0.416 187 c C 0.512 174.551 174.090 -0.084 0.000 1.299 187 c CA -0.284 56.009 56.329 -0.060 0.000 2.048 187 c CB -0.031 42.420 42.510 -0.099 0.000 2.713 187 c HN 0.726 nan 8.230 nan 0.000 0.624 188 Q N 1.825 121.565 119.800 -0.101 0.000 2.327 188 Q HA 0.471 4.802 4.340 -0.015 0.000 0.254 188 Q C 0.010 175.857 176.000 -0.255 0.000 0.952 188 Q CA -0.404 55.337 55.803 -0.104 0.000 0.884 188 Q CB 0.806 29.540 28.738 -0.008 0.000 1.224 188 Q HN 0.889 nan 8.270 nan 0.000 0.422 189 A N 3.294 126.018 122.820 -0.160 0.000 2.511 189 A HA -0.021 4.290 4.320 -0.015 0.000 0.242 189 A C -0.022 177.505 177.584 -0.094 0.000 1.069 189 A CA -0.212 51.737 52.037 -0.147 0.000 0.763 189 A CB -0.059 18.918 19.000 -0.039 0.000 1.001 189 A HN 1.075 nan 8.150 nan 0.000 0.498 190 W N 0.549 121.889 121.300 0.067 0.000 2.350 190 W HA -0.128 4.523 4.660 -0.015 0.000 0.289 190 W C 1.189 177.854 176.519 0.242 0.000 1.215 190 W CA 1.384 58.827 57.345 0.164 0.000 1.236 190 W CB 0.046 29.575 29.460 0.116 0.000 1.130 190 W HN 0.731 nan 8.180 nan 0.000 0.541 191 D N -0.546 120.049 120.400 0.325 0.000 2.328 191 D HA 0.028 4.659 4.640 -0.015 0.000 0.226 191 D C 0.123 176.505 176.300 0.135 0.000 1.066 191 D CA 0.277 54.401 54.000 0.206 0.000 0.861 191 D CB 0.026 40.907 40.800 0.135 0.000 0.912 191 D HN -0.152 nan 8.370 nan 0.000 0.521 192 S N -0.650 115.141 115.700 0.151 0.000 2.578 192 S HA 0.306 4.767 4.470 -0.015 0.000 0.301 192 S C 0.361 175.032 174.600 0.119 0.000 1.091 192 S CA -0.532 57.723 58.200 0.091 0.000 1.032 192 S CB 1.311 64.538 63.200 0.046 0.000 1.064 192 S HN -0.056 nan 8.310 nan 0.000 0.508 193 Q N 1.456 121.279 119.800 0.038 0.000 2.179 193 Q HA 0.324 4.656 4.340 -0.015 0.000 0.213 193 Q C -0.710 175.293 176.000 0.005 0.000 0.833 193 Q CA 0.042 55.852 55.803 0.012 0.000 0.990 193 Q CB 0.967 29.678 28.738 -0.046 0.000 1.132 193 Q HN 0.562 nan 8.270 nan 0.000 0.493 194 S N 1.556 117.251 115.700 -0.009 0.000 2.521 194 S HA 0.372 4.833 4.470 -0.015 0.000 0.295 194 S C -2.191 172.356 174.600 -0.088 0.000 1.098 194 S CA -0.991 57.170 58.200 -0.064 0.000 0.999 194 S CB 2.197 65.366 63.200 -0.052 0.000 1.034 194 S HN -0.033 nan 8.310 nan 0.000 0.483 195 P HA 0.060 nan 4.420 nan 0.000 0.249 195 P C -0.621 176.372 177.300 -0.512 0.000 1.241 195 P CA 0.382 63.262 63.100 -0.367 0.000 0.781 195 P CB -0.008 31.409 31.700 -0.472 0.000 1.088 196 H N 0.316 119.399 119.070 0.021 0.000 2.589 196 H HA 0.511 5.058 4.556 -0.015 0.000 0.335 196 H C -0.013 175.316 175.328 0.002 0.000 1.019 196 H CA -1.044 55.012 56.048 0.013 0.000 1.213 196 H CB 1.988 31.761 29.762 0.019 0.000 1.472 196 H HN -0.020 nan 8.280 nan 0.000 0.508 197 A N 3.552 126.438 122.820 0.110 0.000 2.388 197 A HA 0.485 4.796 4.320 -0.015 0.000 0.257 197 A C -0.172 177.438 177.584 0.044 0.000 1.095 197 A CA -0.023 52.034 52.037 0.034 0.000 0.791 197 A CB -0.197 18.819 19.000 0.025 0.000 1.029 197 A HN 0.993 nan 8.150 nan 0.000 0.489 198 H N -2.229 116.786 119.070 -0.091 0.000 2.932 198 H HA 0.598 5.145 4.556 -0.015 0.000 0.307 198 H C 0.284 175.678 175.328 0.109 0.000 1.391 198 H CA -0.289 55.726 56.048 -0.054 0.000 1.130 198 H CB 0.980 30.428 29.762 -0.523 0.000 1.836 198 H HN 0.527 nan 8.280 nan 0.000 0.522 199 G N -0.529 108.456 108.800 0.308 0.000 3.233 199 G HA2 0.050 4.001 3.960 -0.015 0.000 0.234 199 G HA3 0.050 4.001 3.960 -0.015 0.000 0.234 199 G C -0.735 174.376 174.900 0.352 0.000 1.137 199 G CA -0.145 45.068 45.100 0.188 0.000 0.763 199 G HN 0.454 nan 8.290 nan 0.000 0.549 200 Y N 1.951 122.681 120.300 0.717 0.000 2.735 200 Y HA 0.314 4.854 4.550 -0.015 0.000 0.354 200 Y C 0.330 176.619 175.900 0.649 0.000 1.288 200 Y CA -1.070 57.471 58.100 0.734 0.000 1.836 200 Y CB -0.025 38.962 38.460 0.878 0.000 1.920 200 Y HN -0.013 nan 8.280 nan 0.000 0.438 201 I N 3.264 124.150 120.570 0.527 0.000 2.352 201 I HA 0.125 4.286 4.170 -0.015 0.000 0.290 201 I C -1.551 174.730 176.117 0.273 0.000 1.036 201 I CA -2.881 58.597 61.300 0.297 0.000 1.336 201 I CB 1.165 39.220 38.000 0.092 0.000 1.407 201 I HN 0.193 nan 8.210 nan 0.000 0.497 202 P HA -0.183 nan 4.420 nan 0.000 0.216 202 P C 1.700 179.039 177.300 0.064 0.000 1.157 202 P CA 1.771 64.961 63.100 0.150 0.000 0.880 202 P CB 0.198 31.976 31.700 0.131 0.000 0.791 203 S N -1.135 114.578 115.700 0.022 0.000 2.442 203 S HA -0.124 4.337 4.470 -0.015 0.000 0.236 203 S C 1.810 176.337 174.600 -0.121 0.000 1.007 203 S CA 1.106 59.285 58.200 -0.035 0.000 0.965 203 S CB -0.832 62.350 63.200 -0.031 0.000 0.773 203 S HN 0.140 nan 8.310 nan 0.000 0.504 204 K N 0.171 120.443 120.400 -0.214 0.000 2.167 204 K HA 0.168 4.479 4.320 -0.015 0.000 0.203 204 K C -0.346 175.779 176.600 -0.792 0.000 1.052 204 K CA 0.825 56.777 56.287 -0.559 0.000 0.956 204 K CB -0.009 31.999 32.500 -0.819 0.000 0.735 204 K HN 0.499 nan 8.250 nan 0.000 0.451 205 F N 0.389 120.336 119.950 -0.005 0.000 2.542 205 F HA 0.238 4.756 4.527 -0.015 0.000 0.323 205 F C -1.933 173.846 175.800 -0.036 0.000 1.411 205 F CA -1.973 56.015 58.000 -0.020 0.000 1.124 205 F CB 1.254 40.244 39.000 -0.017 0.000 1.331 205 F HN -0.091 nan 8.300 nan 0.000 0.560 206 P HA -0.201 nan 4.420 nan 0.000 0.217 206 P C 0.965 178.276 177.300 0.019 0.000 1.150 206 P CA 1.724 64.837 63.100 0.022 0.000 0.832 206 P CB 0.001 31.697 31.700 -0.006 0.000 0.787 207 N N -0.291 118.428 118.700 0.032 0.000 2.430 207 N HA -0.146 4.585 4.740 -0.015 0.000 0.186 207 N C 1.404 176.917 175.510 0.006 0.000 1.032 207 N CA 0.843 53.904 53.050 0.018 0.000 0.893 207 N CB -0.423 38.081 38.487 0.028 0.000 0.957 207 N HN -0.021 nan 8.380 nan 0.000 0.442 208 K N -0.021 120.386 120.400 0.012 0.000 2.374 208 K HA 0.074 4.386 4.320 -0.015 0.000 0.196 208 K C 0.018 176.542 176.600 -0.126 0.000 1.023 208 K CA -0.138 56.114 56.287 -0.057 0.000 1.103 208 K CB -0.194 32.260 32.500 -0.078 0.000 0.848 208 K HN 0.162 nan 8.250 nan 0.000 0.528 209 N N 1.161 119.809 118.700 -0.087 0.000 2.714 209 N HA -0.175 4.556 4.740 -0.015 0.000 0.253 209 N C -0.851 174.550 175.510 -0.182 0.000 1.024 209 N CA 0.404 53.399 53.050 -0.092 0.000 0.726 209 N CB -1.679 36.767 38.487 -0.069 0.000 0.908 209 N HN 0.217 nan 8.380 nan 0.000 0.542 210 L N -0.101 120.957 121.223 -0.275 0.000 2.382 210 L HA 0.113 4.444 4.340 -0.015 0.000 0.259 210 L C 1.057 177.841 176.870 -0.143 0.000 1.291 210 L CA 0.098 54.583 54.840 -0.592 0.000 1.176 210 L CB -0.095 41.529 42.059 -0.725 0.000 1.373 210 L HN 0.062 nan 8.230 nan 0.000 0.426 211 K N 3.121 123.517 120.400 -0.006 0.000 2.183 211 K HA 0.334 4.645 4.320 -0.015 0.000 0.274 211 K C 0.373 176.989 176.600 0.027 0.000 1.009 211 K CA -0.490 55.836 56.287 0.066 0.000 0.888 211 K CB 0.941 33.502 32.500 0.102 0.000 1.078 211 K HN 0.275 nan 8.250 nan 0.000 0.459 212 K N 1.070 121.441 120.400 -0.048 0.000 1.721 212 K HA -0.320 3.992 4.320 -0.015 0.000 0.121 212 K C 0.110 176.635 176.600 -0.125 0.000 1.152 212 K CA 2.149 58.317 56.287 -0.199 0.000 0.360 212 K CB -0.920 31.245 32.500 -0.558 0.000 0.626 212 K HN 0.961 nan 8.250 nan 0.000 0.878 213 N N 0.363 118.862 118.700 -0.334 0.000 2.497 213 N HA 0.089 4.820 4.740 -0.015 0.000 0.284 213 N C -1.334 174.154 175.510 -0.037 0.000 1.459 213 N CA -0.207 52.720 53.050 -0.205 0.000 0.899 213 N CB 0.199 38.585 38.487 -0.168 0.000 1.316 213 N HN 0.244 nan 8.380 nan 0.000 0.500 214 Y N 0.434 120.859 120.300 0.208 0.000 2.299 214 Y HA 0.336 4.876 4.550 -0.016 0.000 0.326 214 Y C 1.157 177.240 175.900 0.306 0.000 1.164 214 Y CA -1.748 56.476 58.100 0.207 0.000 1.234 214 Y CB 0.673 39.227 38.460 0.155 0.000 1.219 214 Y HN 0.081 nan 8.280 nan 0.000 0.497 215 c N 5.384 124.221 118.600 0.395 0.000 2.634 215 c HA 0.325 4.887 4.570 -0.015 0.000 0.418 215 c C 0.624 174.886 174.090 0.287 0.000 1.373 215 c CA -0.428 56.058 56.329 0.262 0.000 1.756 215 c CB -1.090 41.521 42.510 0.169 0.000 2.589 215 c HN 0.625 nan 8.230 nan 0.000 0.602 216 R N 2.241 122.778 120.500 0.062 0.000 2.799 216 R HA 0.372 4.703 4.340 -0.015 0.000 0.270 216 R C -0.980 175.150 176.300 -0.282 0.000 1.010 216 R CA -0.679 55.371 56.100 -0.083 0.000 0.916 216 R CB 1.450 31.560 30.300 -0.317 0.000 1.228 216 R HN 0.635 nan 8.270 nan 0.000 0.469 217 N N 2.262 120.892 118.700 -0.116 0.000 2.841 217 N HA 0.221 4.952 4.740 -0.015 0.000 0.257 217 N C -1.974 173.531 175.510 -0.008 0.000 1.396 217 N CA -1.715 51.332 53.050 -0.006 0.000 0.823 217 N CB 0.917 39.459 38.487 0.092 0.000 1.162 217 N HN 0.229 nan 8.380 nan 0.000 0.503 218 P HA 0.112 nan 4.420 nan 0.000 0.236 218 P C -0.406 176.896 177.300 0.004 0.000 1.177 218 P CA 0.764 63.817 63.100 -0.078 0.000 0.773 218 P CB 0.419 32.012 31.700 -0.177 0.000 0.878 219 D N -2.001 118.463 120.400 0.107 0.000 2.712 219 D HA 0.133 4.764 4.640 -0.015 0.000 0.300 219 D C 0.181 176.519 176.300 0.063 0.000 1.521 219 D CA -0.813 53.239 54.000 0.087 0.000 0.790 219 D CB -0.464 40.443 40.800 0.178 0.000 1.155 219 D HN -0.243 nan 8.370 nan 0.000 0.456 220 R N -0.401 120.137 120.500 0.065 0.000 3.532 220 R HA -0.185 4.146 4.340 -0.015 0.000 0.284 220 R C -0.020 176.295 176.300 0.025 0.000 1.140 220 R CA 0.819 56.943 56.100 0.039 0.000 0.768 220 R CB -1.617 28.692 30.300 0.016 0.000 1.252 220 R HN 0.355 nan 8.270 nan 0.000 0.454 221 E N 0.078 120.311 120.200 0.054 0.000 2.397 221 E HA 0.087 4.428 4.350 -0.015 0.000 0.254 221 E C 1.199 177.819 176.600 0.033 0.000 1.231 221 E CA -0.078 56.321 56.400 -0.002 0.000 0.954 221 E CB 0.369 30.077 29.700 0.013 0.000 1.024 221 E HN 0.229 nan 8.360 nan 0.000 0.481 222 L N 0.298 121.532 121.223 0.020 0.000 2.079 222 L HA -0.098 4.233 4.340 -0.015 0.000 0.210 222 L C 0.885 177.786 176.870 0.052 0.000 1.081 222 L CA 1.477 56.337 54.840 0.034 0.000 0.752 222 L CB -0.198 41.881 42.059 0.033 0.000 0.896 222 L HN 0.422 nan 8.230 nan 0.000 0.433 223 R N -2.737 117.818 120.500 0.090 0.000 2.728 223 R HA 0.329 4.660 4.340 -0.015 0.000 0.274 223 R C -2.660 173.737 176.300 0.162 0.000 1.030 223 R CA -1.520 54.628 56.100 0.079 0.000 0.876 223 R CB 1.276 31.605 30.300 0.048 0.000 1.259 223 R HN -0.311 nan 8.270 nan 0.000 0.468 224 P HA 0.027 nan 4.420 nan 0.000 0.267 224 P C -0.976 176.427 177.300 0.171 0.000 1.200 224 P CA 0.114 63.255 63.100 0.068 0.000 0.772 224 P CB 0.382 32.053 31.700 -0.047 0.000 0.855 225 W N 1.048 122.380 121.300 0.054 0.000 3.018 225 W HA 0.624 5.276 4.660 -0.014 0.000 0.352 225 W C -1.574 174.976 176.519 0.051 0.000 1.230 225 W CA -0.947 56.420 57.345 0.037 0.000 1.162 225 W CB 0.370 29.829 29.460 -0.001 0.000 1.483 225 W HN 0.617 nan 8.180 nan 0.000 0.584 226 c N -1.192 117.491 118.600 0.138 0.000 3.318 226 c HA 0.759 5.320 4.570 -0.015 0.000 0.322 226 c C -0.534 173.481 174.090 -0.125 0.000 1.398 226 c CA -0.966 55.180 56.329 -0.306 0.000 1.339 226 c CB 1.029 43.345 42.510 -0.324 0.000 1.668 226 c HN 0.519 nan 8.230 nan 0.000 0.462 227 F N 1.792 121.573 119.950 -0.282 0.000 2.450 227 F HA 0.536 5.054 4.527 -0.015 0.000 0.339 227 F C 1.429 177.175 175.800 -0.090 0.000 1.146 227 F CA 0.827 58.757 58.000 -0.116 0.000 1.267 227 F CB 1.112 39.955 39.000 -0.262 0.000 1.178 227 F HN 0.925 nan 8.300 nan 0.000 0.585 228 T N -2.499 112.176 114.554 0.201 0.000 2.940 228 T HA 0.323 4.664 4.350 -0.015 0.000 0.288 228 T C 0.876 175.721 174.700 0.241 0.000 1.033 228 T CA -0.162 62.029 62.100 0.151 0.000 1.033 228 T CB 1.472 70.392 68.868 0.086 0.000 1.079 228 T HN 0.683 nan 8.240 nan 0.000 0.496 229 T N -1.286 113.337 114.554 0.116 0.000 3.118 229 T HA 0.072 4.413 4.350 -0.015 0.000 0.260 229 T C 0.540 175.278 174.700 0.064 0.000 1.139 229 T CA 0.145 62.284 62.100 0.065 0.000 1.085 229 T CB -0.339 68.543 68.868 0.022 0.000 0.934 229 T HN 0.668 nan 8.240 nan 0.000 0.518 230 D N 2.933 123.402 120.400 0.115 0.000 2.344 230 D HA 0.189 4.820 4.640 -0.015 0.000 0.253 230 D C -1.602 174.813 176.300 0.193 0.000 1.255 230 D CA -2.540 51.523 54.000 0.105 0.000 0.894 230 D CB 1.608 42.452 40.800 0.073 0.000 1.067 230 D HN 0.021 nan 8.370 nan 0.000 0.492 231 P HA -0.151 nan 4.420 nan 0.000 0.217 231 P C 0.692 178.112 177.300 0.199 0.000 1.148 231 P CA 0.980 64.097 63.100 0.029 0.000 0.834 231 P CB 0.303 31.990 31.700 -0.021 0.000 0.783 232 N N -1.106 117.672 118.700 0.130 0.000 2.467 232 N HA -0.035 4.696 4.740 -0.015 0.000 0.184 232 N C 0.536 176.082 175.510 0.060 0.000 1.106 232 N CA 0.605 53.709 53.050 0.089 0.000 0.892 232 N CB 0.112 38.620 38.487 0.035 0.000 0.969 232 N HN 0.230 nan 8.380 nan 0.000 0.454 233 K N 0.929 121.373 120.400 0.074 0.000 2.572 233 K HA 0.294 4.605 4.320 -0.015 0.000 0.244 233 K C 0.808 177.310 176.600 -0.164 0.000 0.965 233 K CA -0.476 55.775 56.287 -0.059 0.000 0.943 233 K CB 1.348 33.799 32.500 -0.082 0.000 1.154 233 K HN -0.221 nan 8.250 nan 0.000 0.447 234 R N 2.480 122.792 120.500 -0.313 0.000 2.080 234 R HA -0.065 4.266 4.340 -0.015 0.000 0.236 234 R C 0.299 176.531 176.300 -0.112 0.000 1.137 234 R CA 1.834 57.599 56.100 -0.557 0.000 0.943 234 R CB 0.045 30.303 30.300 -0.070 0.000 0.846 234 R HN 0.660 nan 8.270 nan 0.000 0.431 235 W N -1.011 120.176 121.300 -0.189 0.000 3.137 235 W HA 0.637 5.288 4.660 -0.015 0.000 0.324 235 W C -1.689 174.740 176.519 -0.149 0.000 1.253 235 W CA -0.767 56.452 57.345 -0.210 0.000 1.183 235 W CB 1.227 30.414 29.460 -0.455 0.000 1.424 235 W HN -0.133 nan 8.180 nan 0.000 0.566 236 E N 1.420 121.721 120.200 0.169 0.000 2.375 236 E HA 0.378 4.719 4.350 -0.015 0.000 0.280 236 E C -1.079 175.699 176.600 0.298 0.000 0.972 236 E CA -0.762 55.645 56.400 0.011 0.000 0.782 236 E CB 2.601 32.249 29.700 -0.087 0.000 1.229 236 E HN 0.513 nan 8.360 nan 0.000 0.439 237 L N 1.758 123.133 121.223 0.254 0.000 2.482 237 L HA 0.182 4.513 4.340 -0.015 0.000 0.273 237 L C 0.041 176.999 176.870 0.148 0.000 1.228 237 L CA -0.342 54.652 54.840 0.257 0.000 0.827 237 L CB 0.191 42.351 42.059 0.169 0.000 1.099 237 L HN 0.564 nan 8.230 nan 0.000 0.494 238 c N 0.315 118.990 118.600 0.125 0.000 2.349 238 c HA 0.218 4.779 4.570 -0.015 0.000 0.361 238 c C 0.472 174.562 174.090 -0.000 0.000 1.189 238 c CA -0.653 55.704 56.329 0.048 0.000 2.155 238 c CB 1.235 43.762 42.510 0.029 0.000 2.336 238 c HN 0.672 nan 8.230 nan 0.000 0.540 239 D N 2.011 122.398 120.400 -0.021 0.000 2.564 239 D HA 0.273 4.904 4.640 -0.015 0.000 0.226 239 D C -0.453 175.798 176.300 -0.081 0.000 1.149 239 D CA -0.101 53.875 54.000 -0.040 0.000 0.994 239 D CB -0.148 40.638 40.800 -0.024 0.000 1.029 239 D HN 0.257 nan 8.370 nan 0.000 0.517 240 I N 3.742 124.230 120.570 -0.137 0.000 2.315 240 I HA 0.281 4.442 4.170 -0.015 0.000 0.291 240 I C -1.929 174.088 176.117 -0.166 0.000 1.006 240 I CA -2.478 58.684 61.300 -0.230 0.000 1.265 240 I CB 0.710 38.420 38.000 -0.484 0.000 1.387 240 I HN 0.067 nan 8.210 nan 0.000 0.475 241 P HA 0.172 nan 4.420 nan 0.000 0.266 241 P C 0.072 177.312 177.300 -0.099 0.000 1.195 241 P CA -0.045 63.004 63.100 -0.086 0.000 0.768 241 P CB 0.323 31.987 31.700 -0.060 0.000 0.838 242 R N 1.535 121.991 120.500 -0.072 0.000 2.340 242 R HA 0.151 4.483 4.340 -0.015 0.000 0.300 242 R C 1.139 177.404 176.300 -0.058 0.000 1.069 242 R CA -0.262 55.798 56.100 -0.065 0.000 0.984 242 R CB -1.284 28.995 30.300 -0.035 0.000 1.003 242 R HN 0.725 nan 8.270 nan 0.000 0.459 243 c N 1.216 119.767 118.600 -0.083 0.000 2.413 243 c HA -0.000 4.561 4.570 -0.015 0.000 0.292 243 c C 0.801 174.893 174.090 0.004 0.000 1.435 243 c CA 1.283 57.580 56.329 -0.053 0.000 1.791 243 c CB -1.106 41.349 42.510 -0.092 0.000 1.784 243 c HN 0.865 nan 8.230 nan 0.000 0.548 244 T N -0.299 114.259 114.554 0.007 0.000 2.864 244 T HA 0.422 4.763 4.350 -0.015 0.000 0.299 244 T C 0.143 174.845 174.700 0.004 0.000 1.011 244 T CA -0.332 61.778 62.100 0.017 0.000 0.975 244 T CB 0.927 69.815 68.868 0.033 0.000 0.962 244 T HN 0.404 nan 8.240 nan 0.000 0.448 245 T N 0.000 114.555 114.554 0.001 0.000 3.816 245 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 245 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 245 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658