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 3dng_1_B DATA FIRST_RESID 80 DATA SEQUENCE MLTPGNPKWE RTNLTYRIRN YTPQLSEAEV ERAIKDAFEL WSVASPLIFT DATA SEQUENCE RISQGEADIN IAFYQRDHGD NSPFDGPNGI LAHAFQPGQG IGGDAHFDAE DATA SEQUENCE ETWTNTSANY NLFLVAAHEF GHSLGLAHSS DPGALMYPNY AFRETSNYSL DATA SEQUENCE PQDDIDGIQA IYG 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 80 M HA 0.000 nan 4.480 nan 0.000 0.227 80 M C 0.000 176.316 176.300 0.027 0.000 1.140 80 M CA 0.000 55.331 55.300 0.052 0.000 0.988 80 M CB 0.000 32.640 32.600 0.067 0.000 1.302 81 L N 1.923 123.150 121.223 0.006 0.000 2.380 81 L HA 0.255 4.316 4.340 -0.464 0.000 0.273 81 L C 0.679 177.533 176.870 -0.027 0.000 1.138 81 L CA 0.909 55.736 54.840 -0.021 0.000 0.832 81 L CB 0.391 42.425 42.059 -0.041 0.000 1.124 81 L HN 0.018 nan 8.230 nan 0.000 0.454 82 T N 5.901 120.434 114.554 -0.036 0.000 2.891 82 T HA 0.034 4.106 4.350 -0.464 0.000 0.296 82 T C -2.077 172.595 174.700 -0.047 0.000 1.025 82 T CA -0.471 61.609 62.100 -0.033 0.000 1.149 82 T CB -0.097 68.753 68.868 -0.031 0.000 1.007 82 T HN 0.462 nan 8.240 nan 0.000 0.528 83 P HA -0.008 nan 4.420 nan 0.000 0.268 83 P C 1.011 178.277 177.300 -0.057 0.000 1.189 83 P CA 0.691 63.762 63.100 -0.048 0.000 0.771 83 P CB 0.205 31.873 31.700 -0.052 0.000 0.822 84 G N 1.602 110.371 108.800 -0.052 0.000 2.234 84 G HA2 -0.315 3.367 3.960 -0.464 0.000 0.260 84 G HA3 -0.315 3.367 3.960 -0.464 0.000 0.260 84 G C 0.498 175.359 174.900 -0.064 0.000 0.987 84 G CA 0.284 45.350 45.100 -0.057 0.000 0.625 84 G HN 0.656 nan 8.290 nan 0.000 0.532 85 N N -0.534 118.125 118.700 -0.068 0.000 2.740 85 N HA -0.124 4.338 4.740 -0.464 0.000 0.248 85 N C -2.018 173.431 175.510 -0.100 0.000 1.062 85 N CA 1.561 54.563 53.050 -0.080 0.000 0.704 85 N CB -1.196 37.251 38.487 -0.068 0.000 0.968 85 N HN 0.708 nan 8.380 nan 0.000 0.547 86 P HA 0.307 nan 4.420 nan 0.000 0.288 86 P C -0.262 176.933 177.300 -0.176 0.000 1.267 86 P CA -0.010 63.002 63.100 -0.147 0.000 0.815 86 P CB 1.357 32.961 31.700 -0.160 0.000 0.989 87 K N 1.309 121.601 120.400 -0.179 0.000 2.536 87 K HA 0.465 4.507 4.320 -0.464 0.000 0.269 87 K C -1.309 175.267 176.600 -0.039 0.000 0.965 87 K CA -1.005 55.211 56.287 -0.118 0.000 0.860 87 K CB 0.942 33.339 32.500 -0.172 0.000 1.423 87 K HN 0.214 nan 8.250 nan 0.000 0.438 88 W N 1.453 122.909 121.300 0.259 0.000 2.202 88 W HA 0.180 4.560 4.660 -0.465 0.000 0.332 88 W C 0.939 177.558 176.519 0.166 0.000 1.263 88 W CA -0.218 57.235 57.345 0.180 0.000 1.223 88 W CB 0.674 30.213 29.460 0.131 0.000 1.128 88 W HN 0.622 nan 8.180 nan 0.000 0.573 89 E N 1.559 121.968 120.200 0.348 0.000 2.474 89 E HA 0.119 4.191 4.350 -0.464 0.000 0.195 89 E C 0.070 176.765 176.600 0.158 0.000 1.039 89 E CA 0.256 56.779 56.400 0.205 0.000 0.881 89 E CB 0.206 29.985 29.700 0.131 0.000 0.970 89 E HN 0.431 nan 8.360 nan 0.000 0.486 90 R N -0.375 120.222 120.500 0.161 0.000 2.750 90 R HA 0.290 4.352 4.340 -0.464 0.000 0.281 90 R C 1.033 177.301 176.300 -0.054 0.000 0.972 90 R CA -0.064 56.058 56.100 0.036 0.000 0.912 90 R CB 1.275 31.573 30.300 -0.004 0.000 1.187 90 R HN -0.043 nan 8.270 nan 0.000 0.464 91 T N -2.478 112.011 114.554 -0.108 0.000 3.054 91 T HA -0.028 4.043 4.350 -0.464 0.000 0.259 91 T C 0.642 175.139 174.700 -0.339 0.000 1.092 91 T CA 0.363 62.335 62.100 -0.214 0.000 1.121 91 T CB -0.015 68.764 68.868 -0.147 0.000 0.912 91 T HN 0.545 nan 8.240 nan 0.000 0.489 92 N N 0.961 119.496 118.700 -0.274 0.000 2.457 92 N HA 0.451 4.913 4.740 -0.464 0.000 0.250 92 N C -1.170 174.144 175.510 -0.328 0.000 0.982 92 N CA -0.506 52.358 53.050 -0.310 0.000 0.941 92 N CB 0.547 38.913 38.487 -0.202 0.000 1.120 92 N HN 0.272 nan 8.380 nan 0.000 0.505 93 L N 2.016 122.978 121.223 -0.436 0.000 2.342 93 L HA 0.507 4.569 4.340 -0.464 0.000 0.271 93 L C 0.541 177.256 176.870 -0.258 0.000 1.008 93 L CA -0.924 53.673 54.840 -0.405 0.000 0.818 93 L CB 1.993 43.691 42.059 -0.603 0.000 1.296 93 L HN 0.490 nan 8.230 nan 0.000 0.427 94 T N -1.603 112.826 114.554 -0.209 0.000 2.943 94 T HA 0.677 4.749 4.350 -0.464 0.000 0.284 94 T C -0.777 173.883 174.700 -0.068 0.000 1.015 94 T CA -0.590 61.420 62.100 -0.151 0.000 1.042 94 T CB 1.608 70.391 68.868 -0.141 0.000 1.055 94 T HN 0.518 nan 8.240 nan 0.000 0.500 95 Y N -0.917 119.292 120.300 -0.151 0.000 2.588 95 Y HA 0.827 5.100 4.550 -0.462 0.000 0.343 95 Y C -0.822 175.076 175.900 -0.004 0.000 1.065 95 Y CA -1.535 56.516 58.100 -0.082 0.000 1.038 95 Y CB 1.799 40.181 38.460 -0.129 0.000 1.297 95 Y HN 0.870 nan 8.280 nan 0.000 0.467 96 R N 2.970 123.604 120.500 0.223 0.000 2.604 96 R HA 0.535 4.596 4.340 -0.464 0.000 0.281 96 R C -2.011 174.407 176.300 0.197 0.000 1.020 96 R CA -0.820 55.355 56.100 0.126 0.000 0.899 96 R CB 1.842 32.178 30.300 0.061 0.000 1.205 96 R HN 0.995 nan 8.270 nan 0.000 0.450 97 I N 5.743 126.397 120.570 0.140 0.000 2.287 97 I HA 0.240 4.132 4.170 -0.464 0.000 0.290 97 I C 1.523 177.608 176.117 -0.053 0.000 1.069 97 I CA -0.269 61.037 61.300 0.011 0.000 1.237 97 I CB 1.166 39.114 38.000 -0.087 0.000 1.418 97 I HN 0.501 nan 8.210 nan 0.000 0.481 98 R N 3.623 124.111 120.500 -0.019 0.000 2.115 98 R HA -0.051 4.011 4.340 -0.464 0.000 0.230 98 R C 0.200 176.502 176.300 0.004 0.000 1.111 98 R CA 0.874 56.986 56.100 0.020 0.000 0.976 98 R CB -0.242 30.097 30.300 0.065 0.000 0.870 98 R HN 0.748 nan 8.270 nan 0.000 0.445 99 N N -2.054 116.584 118.700 -0.103 0.000 3.243 99 N HA 0.171 4.633 4.740 -0.464 0.000 0.280 99 N C -1.263 174.110 175.510 -0.228 0.000 1.545 99 N CA -0.781 52.260 53.050 -0.014 0.000 0.854 99 N CB 0.578 39.107 38.487 0.070 0.000 1.612 99 N HN -0.185 nan 8.380 nan 0.000 0.577 100 Y N -1.704 118.596 120.300 0.000 0.000 2.857 100 Y HA 0.734 5.004 4.550 -0.466 0.000 0.318 100 Y C 0.064 175.606 175.900 -0.597 0.000 1.313 100 Y CA -0.873 57.089 58.100 -0.230 0.000 1.117 100 Y CB 1.532 39.898 38.460 -0.158 0.000 1.344 100 Y HN 0.639 nan 8.280 nan 0.000 0.525 101 T N 1.248 115.425 114.554 -0.628 0.000 2.824 101 T HA 0.388 4.460 4.350 -0.464 0.000 0.282 101 T C -2.370 172.198 174.700 -0.220 0.000 0.993 101 T CA -2.231 59.516 62.100 -0.588 0.000 0.967 101 T CB 1.123 69.445 68.868 -0.910 0.000 0.960 101 T HN 0.293 nan 8.240 nan 0.000 0.441 102 P HA 0.031 nan 4.420 nan 0.000 0.228 102 P C 1.210 178.488 177.300 -0.038 0.000 1.151 102 P CA 0.717 63.782 63.100 -0.058 0.000 0.770 102 P CB 0.255 31.936 31.700 -0.032 0.000 0.786 103 Q N -1.145 118.639 119.800 -0.025 0.000 2.187 103 Q HA 0.045 4.107 4.340 -0.464 0.000 0.199 103 Q C 0.663 176.669 176.000 0.011 0.000 0.957 103 Q CA 0.698 56.508 55.803 0.012 0.000 0.857 103 Q CB 0.022 28.801 28.738 0.069 0.000 0.929 103 Q HN 0.304 nan 8.270 nan 0.000 0.453 104 L N -0.369 120.850 121.223 -0.006 0.000 2.286 104 L HA 0.332 4.394 4.340 -0.464 0.000 0.265 104 L C 0.272 177.128 176.870 -0.024 0.000 1.012 104 L CA -0.928 53.913 54.840 0.001 0.000 0.818 104 L CB 1.727 43.799 42.059 0.021 0.000 1.337 104 L HN -0.013 nan 8.230 nan 0.000 0.438 105 S N -1.212 114.477 115.700 -0.019 0.000 2.645 105 S HA 0.181 4.373 4.470 -0.464 0.000 0.266 105 S C 0.661 175.236 174.600 -0.043 0.000 1.258 105 S CA -0.479 57.695 58.200 -0.043 0.000 0.990 105 S CB 1.188 64.366 63.200 -0.036 0.000 0.967 105 S HN 0.689 nan 8.310 nan 0.000 0.556 106 E N 0.623 120.749 120.200 -0.123 0.000 2.106 106 E HA -0.097 3.975 4.350 -0.464 0.000 0.192 106 E C 2.294 178.899 176.600 0.008 0.000 0.984 106 E CA 1.152 57.439 56.400 -0.189 0.000 0.806 106 E CB -0.439 28.981 29.700 -0.466 0.000 0.750 106 E HN 0.798 nan 8.360 nan 0.000 0.458 107 A N 1.260 124.074 122.820 -0.010 0.000 1.972 107 A HA -0.225 3.817 4.320 -0.464 0.000 0.219 107 A C 1.850 179.465 177.584 0.051 0.000 1.169 107 A CA 1.328 53.382 52.037 0.028 0.000 0.635 107 A CB -0.329 18.673 19.000 0.004 0.000 0.810 107 A HN 0.178 nan 8.150 nan 0.000 0.446 108 E N -0.313 119.911 120.200 0.039 0.000 2.072 108 E HA -0.112 3.960 4.350 -0.464 0.000 0.191 108 E C 1.976 178.617 176.600 0.068 0.000 0.985 108 E CA 1.260 57.685 56.400 0.042 0.000 0.801 108 E CB -0.271 29.447 29.700 0.030 0.000 0.750 108 E HN 0.417 nan 8.360 nan 0.000 0.452 109 V N 1.728 121.703 119.914 0.101 0.000 2.307 109 V HA -0.251 3.591 4.120 -0.464 0.000 0.245 109 V C 2.008 178.177 176.094 0.125 0.000 1.045 109 V CA 1.946 64.312 62.300 0.110 0.000 1.024 109 V CB -0.511 31.435 31.823 0.205 0.000 0.651 109 V HN 0.227 nan 8.190 nan 0.000 0.449 110 E N 0.011 120.323 120.200 0.187 0.000 2.110 110 E HA -0.267 3.805 4.350 -0.464 0.000 0.193 110 E C 2.380 179.073 176.600 0.154 0.000 0.988 110 E CA 1.274 57.792 56.400 0.196 0.000 0.804 110 E CB -0.198 29.625 29.700 0.204 0.000 0.745 110 E HN 0.321 nan 8.360 nan 0.000 0.458 111 R N 1.202 121.766 120.500 0.106 0.000 2.115 111 R HA 0.010 4.072 4.340 -0.464 0.000 0.226 111 R C 1.895 178.238 176.300 0.071 0.000 1.100 111 R CA 1.482 57.624 56.100 0.071 0.000 0.980 111 R CB -0.587 29.728 30.300 0.025 0.000 0.875 111 R HN 0.138 nan 8.270 nan 0.000 0.445 112 A N 0.718 123.590 122.820 0.087 0.000 1.930 112 A HA -0.023 4.019 4.320 -0.464 0.000 0.217 112 A C 1.959 179.662 177.584 0.198 0.000 1.175 112 A CA 1.272 53.400 52.037 0.151 0.000 0.627 112 A CB -0.370 18.706 19.000 0.128 0.000 0.815 112 A HN 0.263 nan 8.150 nan 0.000 0.443 113 I N 0.038 120.679 120.570 0.118 0.000 2.233 113 I HA -0.161 3.731 4.170 -0.464 0.000 0.243 113 I C 2.334 178.545 176.117 0.156 0.000 1.093 113 I CA 1.711 63.074 61.300 0.105 0.000 1.380 113 I CB -1.210 36.840 38.000 0.082 0.000 1.067 113 I HN 0.432 nan 8.210 nan 0.000 0.413 114 K N 1.046 121.569 120.400 0.205 0.000 2.032 114 K HA -0.219 3.823 4.320 -0.464 0.000 0.209 114 K C 1.607 178.353 176.600 0.243 0.000 1.048 114 K CA 1.885 58.323 56.287 0.251 0.000 0.927 114 K CB 0.021 32.653 32.500 0.220 0.000 0.712 114 K HN 0.217 nan 8.250 nan 0.000 0.441 115 D N 0.202 120.726 120.400 0.205 0.000 2.178 115 D HA -0.105 4.257 4.640 -0.464 0.000 0.202 115 D C 1.737 178.321 176.300 0.473 0.000 0.974 115 D CA 1.159 55.290 54.000 0.218 0.000 0.841 115 D CB -0.090 40.674 40.800 -0.060 0.000 0.953 115 D HN 0.372 nan 8.370 nan 0.000 0.478 116 A N 0.249 123.363 122.820 0.491 0.000 1.930 116 A HA -0.121 3.921 4.320 -0.464 0.000 0.217 116 A C 1.909 179.660 177.584 0.279 0.000 1.175 116 A CA 0.760 52.987 52.037 0.317 0.000 0.627 116 A CB -0.737 18.321 19.000 0.096 0.000 0.815 116 A HN 0.084 nan 8.150 nan 0.000 0.443 117 F N -0.076 119.976 119.950 0.169 0.000 2.259 117 F HA -0.028 4.224 4.527 -0.458 0.000 0.298 117 F C 2.285 178.171 175.800 0.143 0.000 1.088 117 F CA 1.512 59.413 58.000 -0.166 0.000 1.358 117 F CB -0.399 38.212 39.000 -0.649 0.000 1.040 117 F HN 0.297 nan 8.300 nan 0.000 0.505 118 E N 0.429 120.857 120.200 0.380 0.000 2.204 118 E HA -0.143 3.929 4.350 -0.464 0.000 0.194 118 E C 2.178 178.935 176.600 0.261 0.000 0.989 118 E CA 0.812 57.404 56.400 0.319 0.000 0.824 118 E CB -0.409 29.429 29.700 0.231 0.000 0.756 118 E HN 0.385 nan 8.360 nan 0.000 0.477 119 L N -0.980 120.367 121.223 0.206 0.000 2.042 119 L HA -0.177 3.885 4.340 -0.464 0.000 0.210 119 L C 1.862 178.717 176.870 -0.027 0.000 1.076 119 L CA 1.452 56.304 54.840 0.021 0.000 0.749 119 L CB -0.308 41.653 42.059 -0.164 0.000 0.893 119 L HN 0.338 nan 8.230 nan 0.000 0.432 120 W N -1.003 120.435 121.300 0.230 0.000 2.494 120 W HA -0.101 4.279 4.660 -0.466 0.000 0.286 120 W C 2.961 179.645 176.519 0.275 0.000 1.218 120 W CA 0.816 58.312 57.345 0.253 0.000 1.313 120 W CB -0.462 29.178 29.460 0.300 0.000 1.105 120 W HN 0.156 nan 8.180 nan 0.000 0.561 121 S N 0.729 116.767 115.700 0.564 0.000 2.382 121 S HA -0.210 3.982 4.470 -0.464 0.000 0.228 121 S C 1.835 176.555 174.600 0.200 0.000 1.027 121 S CA 1.475 59.884 58.200 0.348 0.000 0.991 121 S CB -1.354 62.050 63.200 0.339 0.000 0.823 121 S HN 0.208 nan 8.310 nan 0.000 0.469 122 V N -1.363 118.663 119.914 0.187 0.000 3.305 122 V HA 0.511 4.353 4.120 -0.464 0.000 0.269 122 V C 1.717 177.879 176.094 0.113 0.000 1.157 122 V CA 0.873 63.247 62.300 0.123 0.000 1.157 122 V CB -1.077 30.807 31.823 0.101 0.000 0.772 122 V HN 0.606 nan 8.190 nan 0.000 0.498 123 A N 0.002 122.914 122.820 0.153 0.000 2.571 123 A HA 0.710 4.752 4.320 -0.464 0.000 0.274 123 A C 0.760 178.451 177.584 0.178 0.000 1.196 123 A CA 0.486 52.613 52.037 0.150 0.000 0.957 123 A CB 0.062 19.153 19.000 0.152 0.000 1.150 123 A HN 0.921 nan 8.150 nan 0.000 0.539 124 S N -2.046 113.751 115.700 0.162 0.000 2.727 124 S HA 0.605 4.797 4.470 -0.464 0.000 0.278 124 S C -2.998 171.636 174.600 0.055 0.000 1.186 124 S CA -0.727 57.557 58.200 0.140 0.000 0.836 124 S CB 0.836 64.145 63.200 0.181 0.000 1.186 124 S HN -0.126 nan 8.310 nan 0.000 0.499 125 P HA 0.355 nan 4.420 nan 0.000 0.255 125 P C -0.344 176.859 177.300 -0.162 0.000 1.248 125 P CA -0.038 63.034 63.100 -0.046 0.000 0.807 125 P CB -0.110 31.583 31.700 -0.011 0.000 1.150 126 L N 0.521 121.594 121.223 -0.250 0.000 2.453 126 L HA 0.134 4.195 4.340 -0.464 0.000 0.272 126 L C 0.452 176.945 176.870 -0.629 0.000 1.182 126 L CA 0.396 54.917 54.840 -0.531 0.000 0.858 126 L CB 0.064 41.739 42.059 -0.639 0.000 1.120 126 L HN -0.088 nan 8.230 nan 0.000 0.474 127 I N 3.225 123.336 120.570 -0.764 0.000 2.447 127 I HA 0.318 4.209 4.170 -0.464 0.000 0.287 127 I C -0.797 174.861 176.117 -0.764 0.000 1.023 127 I CA -0.357 60.593 61.300 -0.584 0.000 1.083 127 I CB 1.565 39.384 38.000 -0.301 0.000 1.245 127 I HN 0.290 nan 8.210 nan 0.000 0.434 128 F N 3.520 123.346 119.950 -0.207 0.000 2.420 128 F HA 0.499 4.750 4.527 -0.460 0.000 0.342 128 F C 0.549 176.260 175.800 -0.147 0.000 1.113 128 F CA -0.545 57.274 58.000 -0.302 0.000 1.059 128 F CB 1.796 40.438 39.000 -0.597 0.000 1.128 128 F HN 0.229 nan 8.300 nan 0.000 0.475 129 T N 3.623 118.165 114.554 -0.021 0.000 2.812 129 T HA 0.355 4.426 4.350 -0.464 0.000 0.282 129 T C -0.409 174.071 174.700 -0.367 0.000 0.990 129 T CA -0.777 61.249 62.100 -0.122 0.000 0.960 129 T CB 1.318 70.104 68.868 -0.138 0.000 0.948 129 T HN 0.522 nan 8.240 nan 0.000 0.438 130 R N 3.850 124.041 120.500 -0.514 0.000 2.357 130 R HA 0.659 4.721 4.340 -0.464 0.000 0.296 130 R C -0.315 175.734 176.300 -0.419 0.000 1.052 130 R CA -0.519 55.054 56.100 -0.878 0.000 0.988 130 R CB 0.391 30.251 30.300 -0.733 0.000 1.025 130 R HN 0.767 nan 8.270 nan 0.000 0.469 131 I N 0.369 120.721 120.570 -0.363 0.000 2.785 131 I HA 0.375 4.267 4.170 -0.464 0.000 0.302 131 I C -0.122 175.928 176.117 -0.112 0.000 1.069 131 I CA -0.796 60.398 61.300 -0.176 0.000 1.045 131 I CB 2.724 40.649 38.000 -0.125 0.000 1.236 131 I HN 0.504 nan 8.210 nan 0.000 0.429 132 S N 1.839 117.508 115.700 -0.052 0.000 2.470 132 S HA 0.192 4.383 4.470 -0.464 0.000 0.222 132 S C 0.474 175.084 174.600 0.017 0.000 1.024 132 S CA 0.185 58.382 58.200 -0.004 0.000 0.931 132 S CB -0.074 63.131 63.200 0.008 0.000 0.791 132 S HN 0.678 nan 8.310 nan 0.000 0.513 133 Q N -1.119 118.684 119.800 0.005 0.000 2.814 133 Q HA 0.529 4.591 4.340 -0.464 0.000 0.322 133 Q C -0.053 175.953 176.000 0.010 0.000 0.888 133 Q CA -0.308 55.507 55.803 0.020 0.000 0.768 133 Q CB 0.993 29.744 28.738 0.022 0.000 1.443 133 Q HN 0.361 nan 8.270 nan 0.000 0.497 134 G N 0.935 109.746 108.800 0.019 0.000 2.828 134 G HA2 -0.191 3.490 3.960 -0.464 0.000 0.463 134 G HA3 -0.191 3.490 3.960 -0.464 0.000 0.463 134 G C -0.639 174.274 174.900 0.021 0.000 1.394 134 G CA -0.443 44.666 45.100 0.016 0.000 0.862 134 G HN 0.390 nan 8.290 nan 0.000 0.540 135 E N 0.191 120.404 120.200 0.021 0.000 2.338 135 E HA 0.575 4.647 4.350 -0.464 0.000 0.272 135 E C 0.623 177.233 176.600 0.018 0.000 1.029 135 E CA 0.701 57.119 56.400 0.030 0.000 0.872 135 E CB 1.322 31.041 29.700 0.032 0.000 1.015 135 E HN 1.214 nan 8.360 nan 0.000 0.417 136 A N 3.382 126.222 122.820 0.033 0.000 2.430 136 A HA 0.352 4.394 4.320 -0.464 0.000 0.300 136 A C 0.464 178.071 177.584 0.039 0.000 1.124 136 A CA -0.604 51.441 52.037 0.014 0.000 0.766 136 A CB 1.019 20.030 19.000 0.017 0.000 1.328 136 A HN 0.542 nan 8.150 nan 0.000 0.424 137 D N 0.027 120.420 120.400 -0.012 0.000 2.117 137 D HA -0.010 4.351 4.640 -0.464 0.000 0.198 137 D C 0.202 176.553 176.300 0.085 0.000 0.982 137 D CA 1.764 55.754 54.000 -0.017 0.000 0.828 137 D CB 0.082 40.686 40.800 -0.327 0.000 0.967 137 D HN 0.495 nan 8.370 nan 0.000 0.464 138 I N 1.979 122.592 120.570 0.071 0.000 2.359 138 I HA 0.132 4.024 4.170 -0.464 0.000 0.284 138 I C -0.240 176.021 176.117 0.239 0.000 1.018 138 I CA -0.521 60.892 61.300 0.188 0.000 1.173 138 I CB 1.164 39.264 38.000 0.166 0.000 1.326 138 I HN -0.257 nan 8.210 nan 0.000 0.462 139 N N 7.437 126.284 118.700 0.244 0.000 2.455 139 N HA 0.530 4.991 4.740 -0.464 0.000 0.280 139 N C -0.698 174.991 175.510 0.299 0.000 1.055 139 N CA -0.204 52.996 53.050 0.250 0.000 0.961 139 N CB 2.318 40.949 38.487 0.240 0.000 1.121 139 N HN 0.427 nan 8.380 nan 0.000 0.476 140 I N 1.503 122.228 120.570 0.259 0.000 2.465 140 I HA 0.593 4.485 4.170 -0.464 0.000 0.291 140 I C -0.235 175.916 176.117 0.056 0.000 1.014 140 I CA -0.501 60.938 61.300 0.232 0.000 1.093 140 I CB 1.815 39.943 38.000 0.213 0.000 1.267 140 I HN 0.459 nan 8.210 nan 0.000 0.431 141 A N 5.163 127.969 122.820 -0.024 0.000 2.612 141 A HA 0.793 4.834 4.320 -0.464 0.000 0.293 141 A C -1.745 175.487 177.584 -0.588 0.000 1.075 141 A CA -0.462 51.363 52.037 -0.354 0.000 0.680 141 A CB 1.013 19.680 19.000 -0.554 0.000 1.279 141 A HN 0.432 nan 8.150 nan 0.000 0.411 142 F N 1.228 120.882 119.950 -0.493 0.000 2.411 142 F HA 0.686 4.929 4.527 -0.473 0.000 0.352 142 F C -0.533 175.038 175.800 -0.383 0.000 1.123 142 F CA 0.073 57.890 58.000 -0.305 0.000 1.044 142 F CB 1.235 40.123 39.000 -0.187 0.000 1.135 142 F HN 0.481 nan 8.300 nan 0.000 0.461 143 Y N 0.608 121.005 120.300 0.162 0.000 2.605 143 Y HA 0.524 4.797 4.550 -0.463 0.000 0.343 143 Y C -0.441 175.588 175.900 0.215 0.000 1.036 143 Y CA -1.452 56.704 58.100 0.093 0.000 1.065 143 Y CB 1.756 40.078 38.460 -0.230 0.000 1.288 143 Y HN 0.438 nan 8.280 nan 0.000 0.481 144 Q N 1.928 121.977 119.800 0.416 0.000 2.353 144 Q HA 0.531 4.593 4.340 -0.464 0.000 0.268 144 Q C -0.267 175.958 176.000 0.375 0.000 1.045 144 Q CA -0.707 55.307 55.803 0.351 0.000 0.811 144 Q CB 1.135 30.011 28.738 0.230 0.000 1.305 144 Q HN 0.672 nan 8.270 nan 0.000 0.447 145 R N 1.137 121.863 120.500 0.376 0.000 3.587 145 R HA -0.237 3.825 4.340 -0.464 0.000 0.556 145 R C -0.709 175.762 176.300 0.285 0.000 0.241 145 R CA 1.772 58.045 56.100 0.289 0.000 1.724 145 R CB -2.274 28.129 30.300 0.171 0.000 0.885 145 R HN 0.829 nan 8.270 nan 0.000 0.613 146 D N 3.543 124.024 120.400 0.134 0.000 2.417 146 D HA 0.080 4.442 4.640 -0.464 0.000 0.250 146 D C 0.934 177.254 176.300 0.033 0.000 1.166 146 D CA 0.495 54.499 54.000 0.007 0.000 0.881 146 D CB 0.124 40.913 40.800 -0.020 0.000 1.164 146 D HN 0.573 nan 8.370 nan 0.000 0.467 147 H N 0.579 119.577 119.070 -0.121 0.000 2.750 147 H HA 0.341 4.620 4.556 -0.462 0.000 0.239 147 H C 0.967 176.126 175.328 -0.282 0.000 1.210 147 H CA -0.263 55.626 56.048 -0.265 0.000 0.936 147 H CB 0.165 29.655 29.762 -0.453 0.000 2.074 147 H HN 0.618 nan 8.280 nan 0.000 0.622 148 G N 2.526 111.171 108.800 -0.259 0.000 2.175 148 G HA2 -0.309 3.373 3.960 -0.464 0.000 0.244 148 G HA3 -0.309 3.373 3.960 -0.464 0.000 0.244 148 G C 0.194 174.999 174.900 -0.158 0.000 0.982 148 G CA 0.443 45.434 45.100 -0.182 0.000 0.641 148 G HN 0.602 nan 8.290 nan 0.000 0.527 149 D N -0.763 119.508 120.400 -0.215 0.000 2.599 149 D HA 0.312 4.674 4.640 -0.464 0.000 0.249 149 D C 0.675 176.916 176.300 -0.099 0.000 1.313 149 D CA -0.245 53.700 54.000 -0.091 0.000 0.815 149 D CB -0.556 40.295 40.800 0.086 0.000 1.077 149 D HN 0.254 nan 8.370 nan 0.000 0.492 150 N N -0.349 118.263 118.700 -0.147 0.000 2.681 150 N HA -0.240 4.221 4.740 -0.464 0.000 0.250 150 N C -1.052 174.382 175.510 -0.127 0.000 1.133 150 N CA 1.164 54.144 53.050 -0.117 0.000 0.732 150 N CB -1.296 37.148 38.487 -0.073 0.000 1.107 150 N HN 0.196 nan 8.380 nan 0.000 0.559 151 S N -0.271 115.316 115.700 -0.189 0.000 2.216 151 S HA 0.341 4.533 4.470 -0.464 0.000 0.156 151 S C -2.702 171.796 174.600 -0.170 0.000 1.665 151 S CA -1.053 57.059 58.200 -0.146 0.000 1.262 151 S CB 0.768 63.849 63.200 -0.197 0.000 1.207 151 S HN 0.222 nan 8.310 nan 0.000 0.427 152 P HA 0.221 nan 4.420 nan 0.000 0.272 152 P C -0.344 176.975 177.300 0.031 0.000 1.223 152 P CA -0.307 62.746 63.100 -0.078 0.000 0.784 152 P CB 0.446 32.139 31.700 -0.011 0.000 0.923 153 F N 1.108 121.199 119.950 0.235 0.000 2.348 153 F HA 0.221 4.478 4.527 -0.450 0.000 0.308 153 F C 1.423 177.274 175.800 0.086 0.000 1.175 153 F CA 0.027 58.108 58.000 0.136 0.000 1.080 153 F CB 0.147 39.217 39.000 0.116 0.000 1.341 153 F HN 0.315 nan 8.300 nan 0.000 0.518 154 D N -1.258 119.310 120.400 0.280 0.000 2.760 154 D HA 0.387 4.749 4.640 -0.464 0.000 0.314 154 D C 0.498 176.847 176.300 0.081 0.000 1.464 154 D CA 0.214 54.300 54.000 0.143 0.000 0.797 154 D CB 0.017 40.881 40.800 0.105 0.000 1.149 154 D HN 0.785 nan 8.370 nan 0.000 0.455 155 G N 0.983 109.828 108.800 0.075 0.000 2.693 155 G HA2 -0.195 3.487 3.960 -0.464 0.000 0.226 155 G HA3 -0.195 3.487 3.960 -0.464 0.000 0.226 155 G C -2.604 172.281 174.900 -0.024 0.000 1.354 155 G CA -0.835 44.282 45.100 0.028 0.000 0.873 155 G HN 0.261 nan 8.290 nan 0.000 0.562 156 P HA 0.159 nan 4.420 nan 0.000 0.266 156 P C 0.718 177.982 177.300 -0.060 0.000 1.195 156 P CA 0.842 63.906 63.100 -0.060 0.000 0.768 156 P CB 0.294 31.974 31.700 -0.034 0.000 0.838 157 N N 0.837 119.480 118.700 -0.095 0.000 3.057 157 N HA -0.257 4.205 4.740 -0.464 0.000 0.194 157 N C 0.926 176.355 175.510 -0.135 0.000 0.872 157 N CA 1.679 54.675 53.050 -0.090 0.000 0.916 157 N CB -1.527 36.974 38.487 0.024 0.000 0.864 157 N HN 0.783 nan 8.380 nan 0.000 0.641 158 G N 0.259 109.012 108.800 -0.077 0.000 2.591 158 G HA2 -0.325 3.357 3.960 -0.464 0.000 0.298 158 G HA3 -0.325 3.357 3.960 -0.464 0.000 0.298 158 G C -0.017 174.827 174.900 -0.092 0.000 1.195 158 G CA 0.594 45.662 45.100 -0.054 0.000 0.989 158 G HN 0.755 nan 8.290 nan 0.000 0.551 159 I N 2.478 123.028 120.570 -0.033 0.000 2.598 159 I HA 0.182 4.074 4.170 -0.464 0.000 0.284 159 I C 1.774 177.814 176.117 -0.129 0.000 1.140 159 I CA 0.379 61.679 61.300 0.001 0.000 1.420 159 I CB 0.616 38.716 38.000 0.166 0.000 1.387 159 I HN 0.466 nan 8.210 nan 0.000 0.553 160 L N 5.179 126.296 121.223 -0.176 0.000 2.357 160 L HA 0.370 4.432 4.340 -0.464 0.000 0.211 160 L C 0.809 177.571 176.870 -0.181 0.000 1.075 160 L CA 0.336 55.008 54.840 -0.280 0.000 0.830 160 L CB 0.011 41.863 42.059 -0.345 0.000 0.996 160 L HN 0.811 nan 8.230 nan 0.000 0.467 161 A N -0.957 121.799 122.820 -0.106 0.000 2.415 161 A HA 0.556 4.597 4.320 -0.464 0.000 0.294 161 A C -1.605 175.979 177.584 0.000 0.000 1.019 161 A CA -0.549 51.385 52.037 -0.172 0.000 0.603 161 A CB 0.758 19.450 19.000 -0.514 0.000 1.382 161 A HN 0.348 nan 8.150 nan 0.000 0.483 162 H N -1.844 117.217 119.070 -0.014 0.000 3.037 162 H HA 0.822 5.102 4.556 -0.460 0.000 0.336 162 H C -0.765 174.413 175.328 -0.249 0.000 1.323 162 H CA -0.620 55.348 56.048 -0.134 0.000 1.159 162 H CB 1.268 30.944 29.762 -0.145 0.000 1.882 162 H HN 1.931 nan 8.280 nan 0.000 0.535 163 A N 1.385 124.112 122.820 -0.155 0.000 2.566 163 A HA 0.656 4.698 4.320 -0.464 0.000 0.292 163 A C -1.919 175.457 177.584 -0.347 0.000 1.112 163 A CA -0.765 51.191 52.037 -0.134 0.000 0.707 163 A CB 1.649 20.662 19.000 0.023 0.000 1.302 163 A HN 0.387 nan 8.150 nan 0.000 0.409 164 F N 0.824 120.711 119.950 -0.105 0.000 2.425 164 F HA 0.470 4.720 4.527 -0.463 0.000 0.331 164 F C 1.120 176.883 175.800 -0.061 0.000 1.085 164 F CA -0.258 57.672 58.000 -0.117 0.000 1.028 164 F CB 1.663 40.597 39.000 -0.111 0.000 1.177 164 F HN 0.745 nan 8.300 nan 0.000 0.487 165 Q N 2.030 121.864 119.800 0.057 0.000 2.492 165 Q HA 0.342 4.404 4.340 -0.464 0.000 0.238 165 Q C -2.662 173.262 176.000 -0.125 0.000 1.045 165 Q CA -1.877 53.912 55.803 -0.023 0.000 0.934 165 Q CB -0.264 28.430 28.738 -0.074 0.000 1.276 165 Q HN 0.267 nan 8.270 nan 0.000 0.521 166 P HA 0.069 nan 4.420 nan 0.000 0.264 166 P C -0.361 176.492 177.300 -0.745 0.000 1.173 166 P CA 1.175 63.688 63.100 -0.980 0.000 0.761 166 P CB 0.290 31.298 31.700 -1.153 0.000 0.794 167 G N 1.503 109.763 108.800 -0.901 0.000 2.337 167 G HA2 0.383 4.064 3.960 -0.464 0.000 0.298 167 G HA3 0.383 4.064 3.960 -0.464 0.000 0.298 167 G C -1.648 173.144 174.900 -0.179 0.000 1.335 167 G CA -0.839 44.020 45.100 -0.401 0.000 0.875 167 G HN 0.580 nan 8.290 nan 0.000 0.579 168 Q N -0.237 119.524 119.800 -0.065 0.000 2.317 168 Q HA 0.702 4.764 4.340 -0.464 0.000 0.229 168 Q C 1.186 177.188 176.000 0.004 0.000 0.984 168 Q CA 0.754 56.570 55.803 0.022 0.000 0.911 168 Q CB 1.155 29.902 28.738 0.015 0.000 1.217 168 Q HN 2.587 nan 8.270 nan 0.000 0.501 169 G N 1.105 109.922 108.800 0.028 0.000 2.565 169 G HA2 -0.398 3.284 3.960 -0.464 0.000 0.295 169 G HA3 -0.398 3.284 3.960 -0.464 0.000 0.295 169 G C 0.589 175.475 174.900 -0.023 0.000 1.165 169 G CA 0.303 45.401 45.100 -0.004 0.000 0.977 169 G HN 1.098 nan 8.290 nan 0.000 0.546 170 I N 3.333 123.826 120.570 -0.128 0.000 3.001 170 I HA 0.272 4.164 4.170 -0.464 0.000 0.268 170 I C 1.885 177.855 176.117 -0.244 0.000 1.267 170 I CA 1.102 62.244 61.300 -0.262 0.000 1.472 170 I CB -0.783 36.876 38.000 -0.568 0.000 1.089 170 I HN 0.766 nan 8.210 nan 0.000 0.468 171 G N 0.231 108.963 108.800 -0.113 0.000 2.321 171 G HA2 0.290 3.972 3.960 -0.464 0.000 0.237 171 G HA3 0.290 3.972 3.960 -0.464 0.000 0.237 171 G C 1.047 176.036 174.900 0.149 0.000 1.282 171 G CA 0.222 45.308 45.100 -0.023 0.000 0.886 171 G HN 0.669 nan 8.290 nan 0.000 0.528 172 G N 2.125 111.068 108.800 0.238 0.000 2.267 172 G HA2 -0.276 3.406 3.960 -0.464 0.000 0.257 172 G HA3 -0.276 3.406 3.960 -0.464 0.000 0.257 172 G C 0.306 175.432 174.900 0.376 0.000 0.998 172 G CA 0.474 45.848 45.100 0.457 0.000 0.620 172 G HN 0.815 nan 8.290 nan 0.000 0.529 173 D N 1.157 121.720 120.400 0.272 0.000 2.399 173 D HA 0.584 4.946 4.640 -0.464 0.000 0.241 173 D C 0.518 176.920 176.300 0.169 0.000 1.133 173 D CA 1.130 55.257 54.000 0.213 0.000 0.890 173 D CB 1.315 42.181 40.800 0.110 0.000 1.201 173 D HN 0.899 nan 8.370 nan 0.000 0.432 174 A N 2.435 125.345 122.820 0.151 0.000 2.343 174 A HA 0.520 4.562 4.320 -0.464 0.000 0.308 174 A C -1.053 176.582 177.584 0.085 0.000 1.092 174 A CA -0.759 51.306 52.037 0.047 0.000 0.751 174 A CB 0.893 19.977 19.000 0.140 0.000 1.203 174 A HN 0.505 nan 8.150 nan 0.000 0.452 175 H N 1.026 120.126 119.070 0.051 0.000 2.524 175 H HA 0.668 4.944 4.556 -0.466 0.000 0.353 175 H C -1.435 173.720 175.328 -0.288 0.000 1.136 175 H CA -1.003 55.089 56.048 0.072 0.000 1.193 175 H CB 1.203 31.204 29.762 0.398 0.000 1.558 175 H HN 0.510 nan 8.280 nan 0.000 0.515 176 F N 0.299 120.147 119.950 -0.170 0.000 2.508 176 F HA 0.131 4.374 4.527 -0.473 0.000 0.325 176 F C 0.738 176.226 175.800 -0.521 0.000 1.090 176 F CA -1.009 56.741 58.000 -0.417 0.000 0.945 176 F CB 1.243 39.714 39.000 -0.882 0.000 1.156 176 F HN 0.373 nan 8.300 nan 0.000 0.463 177 D N 2.202 122.171 120.400 -0.718 0.000 2.363 177 D HA 0.151 4.513 4.640 -0.464 0.000 0.263 177 D C 0.933 177.282 176.300 0.081 0.000 1.258 177 D CA 0.271 53.755 54.000 -0.859 0.000 0.907 177 D CB 1.443 41.729 40.800 -0.855 0.000 1.107 177 D HN 0.704 nan 8.370 nan 0.000 0.495 178 A N 4.305 127.224 122.820 0.165 0.000 2.178 178 A HA -0.134 3.908 4.320 -0.464 0.000 0.218 178 A C 1.623 179.318 177.584 0.185 0.000 1.157 178 A CA 0.927 53.146 52.037 0.303 0.000 0.689 178 A CB -0.122 19.024 19.000 0.244 0.000 0.787 178 A HN 0.697 nan 8.150 nan 0.000 0.465 179 E N 0.212 120.458 120.200 0.077 0.000 2.479 179 E HA 0.018 4.090 4.350 -0.464 0.000 0.193 179 E C -0.212 176.337 176.600 -0.085 0.000 1.049 179 E CA -0.159 56.248 56.400 0.012 0.000 0.870 179 E CB 0.225 29.933 29.700 0.012 0.000 0.944 179 E HN 0.584 nan 8.360 nan 0.000 0.492 180 E N 1.068 121.154 120.200 -0.190 0.000 2.349 180 E HA 0.131 4.203 4.350 -0.464 0.000 0.262 180 E C -0.203 176.081 176.600 -0.526 0.000 1.088 180 E CA 0.012 56.120 56.400 -0.486 0.000 0.899 180 E CB 1.093 30.178 29.700 -1.024 0.000 1.044 180 E HN -0.174 nan 8.360 nan 0.000 0.420 181 T N 2.076 116.374 114.554 -0.426 0.000 2.723 181 T HA 0.200 4.272 4.350 -0.464 0.000 0.297 181 T C -0.617 173.876 174.700 -0.346 0.000 0.925 181 T CA -0.256 61.686 62.100 -0.263 0.000 1.030 181 T CB -0.113 68.662 68.868 -0.155 0.000 0.905 181 T HN 0.193 nan 8.240 nan 0.000 0.502 182 W N 2.923 124.248 121.300 0.041 0.000 2.433 182 W HA 0.507 4.920 4.660 -0.412 0.000 0.315 182 W C 0.926 177.464 176.519 0.030 0.000 1.087 182 W CA -0.755 56.626 57.345 0.060 0.000 1.205 182 W CB 1.197 30.688 29.460 0.051 0.000 1.288 182 W HN 0.641 nan 8.180 nan 0.000 0.504 183 T N -1.405 113.329 114.554 0.299 0.000 2.742 183 T HA 0.424 4.496 4.350 -0.464 0.000 0.282 183 T C -0.065 174.739 174.700 0.174 0.000 1.025 183 T CA -0.965 61.230 62.100 0.160 0.000 1.020 183 T CB 1.474 70.371 68.868 0.049 0.000 1.317 183 T HN 0.595 nan 8.240 nan 0.000 0.538 184 N N -0.837 117.923 118.700 0.099 0.000 2.377 184 N HA 0.267 4.729 4.740 -0.464 0.000 0.259 184 N C 0.178 175.719 175.510 0.051 0.000 1.332 184 N CA -0.595 52.516 53.050 0.102 0.000 0.877 184 N CB 0.964 39.491 38.487 0.066 0.000 1.299 184 N HN 0.842 nan 8.380 nan 0.000 0.501 185 T N -2.789 111.756 114.554 -0.016 0.000 2.718 185 T HA 0.287 4.359 4.350 -0.464 0.000 0.267 185 T C 1.164 175.624 174.700 -0.399 0.000 0.957 185 T CA -0.066 61.966 62.100 -0.113 0.000 1.025 185 T CB 1.096 69.903 68.868 -0.101 0.000 1.355 185 T HN 0.036 nan 8.240 nan 0.000 0.572 186 S N -0.524 114.837 115.700 -0.564 0.000 2.603 186 S HA 0.397 4.589 4.470 -0.464 0.000 0.220 186 S C 0.965 175.179 174.600 -0.644 0.000 0.967 186 S CA -0.207 57.281 58.200 -1.186 0.000 0.920 186 S CB -0.889 61.958 63.200 -0.588 0.000 0.773 186 S HN 1.076 nan 8.310 nan 0.000 0.529 187 A N 1.934 124.543 122.820 -0.353 0.000 2.340 187 A HA 0.549 4.591 4.320 -0.464 0.000 0.268 187 A C -0.010 177.433 177.584 -0.236 0.000 1.100 187 A CA -0.750 51.146 52.037 -0.235 0.000 0.803 187 A CB -0.005 18.893 19.000 -0.170 0.000 1.043 187 A HN 0.356 nan 8.150 nan 0.000 0.488 188 N N 0.789 119.278 118.700 -0.351 0.000 2.411 188 N HA 0.272 4.734 4.740 -0.464 0.000 0.265 188 N C -1.404 173.789 175.510 -0.528 0.000 1.266 188 N CA 1.058 53.654 53.050 -0.758 0.000 0.889 188 N CB -0.223 37.483 38.487 -1.303 0.000 1.069 188 N HN 0.514 nan 8.380 nan 0.000 0.476 189 Y N 0.302 120.449 120.300 -0.254 0.000 2.391 189 Y HA 0.271 4.774 4.550 -0.079 0.000 0.341 189 Y C 0.569 176.546 175.900 0.129 0.000 0.965 189 Y CA -1.011 56.950 58.100 -0.233 0.000 1.067 189 Y CB 1.254 39.351 38.460 -0.605 0.000 1.199 189 Y HN 0.415 nan 8.280 nan 0.000 0.450 190 N N 3.421 122.396 118.700 0.459 0.000 2.431 190 N HA -0.040 4.422 4.740 -0.464 0.000 0.265 190 N C 0.702 176.563 175.510 0.585 0.000 1.184 190 N CA 0.131 53.472 53.050 0.485 0.000 0.943 190 N CB 0.984 39.782 38.487 0.519 0.000 1.080 190 N HN 0.849 nan 8.380 nan 0.000 0.477 191 L N 6.499 128.027 121.223 0.508 0.000 2.083 191 L HA -0.067 3.995 4.340 -0.464 0.000 0.209 191 L C 1.857 178.843 176.870 0.193 0.000 1.083 191 L CA 1.589 56.605 54.840 0.292 0.000 0.752 191 L CB -0.922 41.178 42.059 0.069 0.000 0.899 191 L HN 0.651 nan 8.230 nan 0.000 0.433 192 F N -0.352 119.676 119.950 0.131 0.000 2.095 192 F HA -0.224 4.019 4.527 -0.473 0.000 0.298 192 F C 1.981 177.859 175.800 0.130 0.000 1.104 192 F CA 1.835 59.889 58.000 0.090 0.000 1.232 192 F CB -0.500 38.568 39.000 0.115 0.000 0.987 192 F HN 0.056 nan 8.300 nan 0.000 0.475 193 L N -0.449 120.775 121.223 0.002 0.000 2.027 193 L HA -0.202 3.860 4.340 -0.464 0.000 0.206 193 L C 2.455 179.363 176.870 0.064 0.000 1.074 193 L CA 1.275 56.069 54.840 -0.076 0.000 0.745 193 L CB -0.923 41.274 42.059 0.229 0.000 0.898 193 L HN 0.054 nan 8.230 nan 0.000 0.433 194 V N 0.169 120.246 119.914 0.271 0.000 2.295 194 V HA -0.293 3.549 4.120 -0.464 0.000 0.246 194 V C 2.773 178.936 176.094 0.114 0.000 1.049 194 V CA 1.816 64.289 62.300 0.289 0.000 1.024 194 V CB -0.964 31.136 31.823 0.462 0.000 0.648 194 V HN 0.482 nan 8.190 nan 0.000 0.447 195 A N 0.085 122.908 122.820 0.005 0.000 1.908 195 A HA -0.145 3.897 4.320 -0.464 0.000 0.218 195 A C 2.447 179.634 177.584 -0.662 0.000 1.181 195 A CA 2.207 54.007 52.037 -0.395 0.000 0.627 195 A CB -0.847 17.846 19.000 -0.512 0.000 0.818 195 A HN 0.583 nan 8.150 nan 0.000 0.445 196 A N -0.932 121.684 122.820 -0.340 0.000 1.908 196 A HA -0.210 3.832 4.320 -0.464 0.000 0.218 196 A C 2.031 179.712 177.584 0.163 0.000 1.181 196 A CA 2.213 54.189 52.037 -0.101 0.000 0.627 196 A CB -0.927 17.859 19.000 -0.357 0.000 0.818 196 A HN 0.791 nan 8.150 nan 0.000 0.445 197 H N -0.266 118.802 119.070 -0.003 0.000 2.321 197 H HA -0.094 4.189 4.556 -0.456 0.000 0.300 197 H C 1.989 177.343 175.328 0.043 0.000 1.087 197 H CA 1.934 58.032 56.048 0.082 0.000 1.319 197 H CB 0.064 29.877 29.762 0.085 0.000 1.379 197 H HN 0.388 nan 8.280 nan 0.000 0.501 198 E N 0.013 120.209 120.200 -0.007 0.000 2.110 198 E HA -0.140 3.931 4.350 -0.464 0.000 0.193 198 E C 2.073 178.665 176.600 -0.014 0.000 0.988 198 E CA 0.670 57.036 56.400 -0.057 0.000 0.804 198 E CB -0.402 29.129 29.700 -0.282 0.000 0.745 198 E HN 0.502 nan 8.360 nan 0.000 0.458 199 F N 0.856 120.761 119.950 -0.075 0.000 2.269 199 F HA -0.017 4.237 4.527 -0.455 0.000 0.301 199 F C 2.428 178.020 175.800 -0.345 0.000 1.082 199 F CA 0.881 58.769 58.000 -0.186 0.000 1.360 199 F CB -1.337 37.462 39.000 -0.334 0.000 1.041 199 F HN 0.061 nan 8.300 nan 0.000 0.512 200 G N -0.825 107.845 108.800 -0.216 0.000 2.418 200 G HA2 -0.235 3.447 3.960 -0.464 0.000 0.217 200 G HA3 -0.235 3.447 3.960 -0.464 0.000 0.217 200 G C 1.642 176.332 174.900 -0.350 0.000 1.158 200 G CA 0.842 45.594 45.100 -0.580 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 H N 0.601 119.566 119.070 -0.175 0.000 2.395 201 H HA 0.043 4.320 4.556 -0.466 0.000 0.299 201 H C 2.951 178.259 175.328 -0.034 0.000 1.070 201 H CA 1.306 57.273 56.048 -0.135 0.000 1.356 201 H CB -0.210 29.456 29.762 -0.159 0.000 1.401 201 H HN 0.283 nan 8.280 nan 0.000 0.524 202 S N 0.443 116.253 115.700 0.184 0.000 2.419 202 S HA -0.038 4.154 4.470 -0.464 0.000 0.233 202 S C 2.200 177.024 174.600 0.373 0.000 1.016 202 S CA 0.529 58.902 58.200 0.288 0.000 0.974 202 S CB -0.044 63.379 63.200 0.371 0.000 0.786 202 S HN 0.276 nan 8.310 nan 0.000 0.492 203 L N -0.013 121.338 121.223 0.212 0.000 2.567 203 L HA 0.248 4.310 4.340 -0.464 0.000 0.225 203 L C 1.609 178.624 176.870 0.243 0.000 1.119 203 L CA 0.478 55.503 54.840 0.309 0.000 0.871 203 L CB 0.001 42.080 42.059 0.034 0.000 1.036 203 L HN 0.500 nan 8.230 nan 0.000 0.459 204 G N -0.026 108.817 108.800 0.071 0.000 2.159 204 G HA2 -0.178 3.503 3.960 -0.464 0.000 0.170 204 G HA3 -0.178 3.503 3.960 -0.464 0.000 0.170 204 G C -0.027 174.850 174.900 -0.039 0.000 1.007 204 G CA -0.600 44.498 45.100 -0.002 0.000 0.672 204 G HN 0.098 nan 8.290 nan 0.000 0.507 205 L N 0.853 122.032 121.223 -0.074 0.000 2.357 205 L HA 0.769 4.831 4.340 -0.464 0.000 0.273 205 L C 1.021 177.845 176.870 -0.077 0.000 1.080 205 L CA -0.243 54.547 54.840 -0.084 0.000 0.803 205 L CB 1.552 43.537 42.059 -0.122 0.000 1.174 205 L HN 0.322 nan 8.230 nan 0.000 0.443 206 A N 1.885 124.684 122.820 -0.034 0.000 2.298 206 A HA 0.437 4.478 4.320 -0.464 0.000 0.302 206 A C -0.450 177.147 177.584 0.023 0.000 1.177 206 A CA -0.402 51.628 52.037 -0.011 0.000 0.912 206 A CB 0.260 19.265 19.000 0.008 0.000 1.331 206 A HN 0.781 nan 8.150 nan 0.000 0.504 207 H N -0.623 118.489 119.070 0.069 0.000 2.615 207 H HA 0.414 4.692 4.556 -0.463 0.000 0.363 207 H C 0.145 175.513 175.328 0.066 0.000 1.148 207 H CA 0.390 56.478 56.048 0.068 0.000 1.401 207 H CB 1.015 30.825 29.762 0.081 0.000 1.461 207 H HN 0.573 nan 8.280 nan 0.000 0.588 208 S N 0.271 116.111 115.700 0.233 0.000 2.537 208 S HA 0.124 4.316 4.470 -0.464 0.000 0.301 208 S C 0.789 175.516 174.600 0.212 0.000 1.092 208 S CA -0.543 57.767 58.200 0.184 0.000 1.048 208 S CB 1.089 64.394 63.200 0.175 0.000 1.053 208 S HN 0.726 nan 8.310 nan 0.000 0.501 209 S N 1.808 117.617 115.700 0.182 0.000 2.593 209 S HA 0.112 4.304 4.470 -0.464 0.000 0.217 209 S C 0.205 174.944 174.600 0.231 0.000 0.966 209 S CA -0.238 58.093 58.200 0.219 0.000 0.914 209 S CB -0.243 63.038 63.200 0.134 0.000 0.776 209 S HN 0.731 nan 8.310 nan 0.000 0.523 210 D N 3.897 124.400 120.400 0.171 0.000 2.344 210 D HA 0.175 4.537 4.640 -0.464 0.000 0.253 210 D C -1.167 175.079 176.300 -0.091 0.000 1.255 210 D CA -2.090 51.937 54.000 0.045 0.000 0.894 210 D CB 1.456 42.278 40.800 0.038 0.000 1.067 210 D HN 0.101 nan 8.370 nan 0.000 0.492 211 P HA -0.117 nan 4.420 nan 0.000 0.220 211 P C 0.988 177.972 177.300 -0.526 0.000 1.144 211 P CA 0.798 63.383 63.100 -0.858 0.000 0.800 211 P CB 0.282 31.642 31.700 -0.567 0.000 0.772 212 G N -1.117 107.528 108.800 -0.259 0.000 3.088 212 G HA2 0.376 4.058 3.960 -0.464 0.000 0.217 212 G HA3 0.376 4.058 3.960 -0.464 0.000 0.217 212 G C 0.586 175.424 174.900 -0.103 0.000 1.159 212 G CA 0.246 45.242 45.100 -0.174 0.000 0.760 212 G HN 0.479 nan 8.290 nan 0.000 0.550 213 A N 0.037 122.830 122.820 -0.046 0.000 2.322 213 A HA 0.563 4.604 4.320 -0.464 0.000 0.269 213 A C 1.268 178.898 177.584 0.077 0.000 1.094 213 A CA -0.549 51.508 52.037 0.032 0.000 0.807 213 A CB 0.861 19.919 19.000 0.097 0.000 1.047 213 A HN 0.345 nan 8.150 nan 0.000 0.487 214 L N 1.558 122.822 121.223 0.067 0.000 2.141 214 L HA -0.043 4.019 4.340 -0.464 0.000 0.209 214 L C 1.506 178.570 176.870 0.322 0.000 1.094 214 L CA 1.838 56.745 54.840 0.112 0.000 0.763 214 L CB -0.341 41.730 42.059 0.020 0.000 0.908 214 L HN 0.631 nan 8.230 nan 0.000 0.437 215 M N -0.755 119.016 119.600 0.284 0.000 2.581 215 M HA 0.083 4.285 4.480 -0.464 0.000 0.224 215 M C -0.208 176.307 176.300 0.358 0.000 1.171 215 M CA -0.331 55.156 55.300 0.312 0.000 0.993 215 M CB -1.627 31.070 32.600 0.161 0.000 1.685 215 M HN 0.172 nan 8.290 nan 0.000 0.479 216 Y N 2.185 122.568 120.300 0.138 0.000 2.397 216 Y HA 0.160 4.428 4.550 -0.470 0.000 0.335 216 Y C -1.472 174.354 175.900 -0.124 0.000 1.213 216 Y CA -1.478 56.620 58.100 -0.002 0.000 1.391 216 Y CB 0.574 39.017 38.460 -0.029 0.000 1.293 216 Y HN 0.063 nan 8.280 nan 0.000 0.557 217 P HA -0.127 nan 4.420 nan 0.000 0.216 217 P C -0.866 176.153 177.300 -0.468 0.000 1.150 217 P CA 1.636 64.199 63.100 -0.894 0.000 0.837 217 P CB 0.203 31.400 31.700 -0.838 0.000 0.786 218 N N -1.304 117.166 118.700 -0.383 0.000 2.421 218 N HA 0.180 4.642 4.740 -0.464 0.000 0.285 218 N C -0.755 174.823 175.510 0.114 0.000 1.027 218 N CA -0.793 52.228 53.050 -0.047 0.000 0.918 218 N CB 0.592 39.102 38.487 0.039 0.000 1.152 218 N HN -0.039 nan 8.380 nan 0.000 0.485 219 Y N 2.629 122.926 120.300 -0.006 0.000 2.511 219 Y HA 0.322 4.581 4.550 -0.485 0.000 0.332 219 Y C -0.483 175.485 175.900 0.113 0.000 1.177 219 Y CA -0.506 57.626 58.100 0.052 0.000 1.422 219 Y CB 0.464 38.984 38.460 0.100 0.000 1.271 219 Y HN 0.552 nan 8.280 nan 0.000 0.550 220 A N 7.521 130.135 122.820 -0.345 0.000 2.562 220 A HA 0.256 4.298 4.320 -0.464 0.000 0.297 220 A C -1.531 175.860 177.584 -0.322 0.000 1.100 220 A CA -0.678 51.246 52.037 -0.187 0.000 0.914 220 A CB -0.704 18.275 19.000 -0.036 0.000 1.490 220 A HN 0.737 nan 8.150 nan 0.000 0.391 221 F N 2.438 122.114 119.950 -0.457 0.000 2.602 221 F HA 0.322 4.604 4.527 -0.408 0.000 0.385 221 F C 0.884 176.603 175.800 -0.135 0.000 1.063 221 F CA 1.071 58.907 58.000 -0.273 0.000 1.233 221 F CB 0.452 39.400 39.000 -0.087 0.000 1.067 221 F HN 0.552 nan 8.300 nan 0.000 0.564 222 R N 5.534 125.578 120.500 -0.760 0.000 2.320 222 R HA 0.126 4.188 4.340 -0.464 0.000 0.319 222 R C -0.593 175.348 176.300 -0.599 0.000 0.969 222 R CA -0.721 55.086 56.100 -0.489 0.000 0.857 222 R CB 1.073 31.149 30.300 -0.373 0.000 1.160 222 R HN 0.695 nan 8.270 nan 0.000 0.491 223 E N 2.241 122.306 120.200 -0.224 0.000 2.417 223 E HA 0.008 4.080 4.350 -0.464 0.000 0.261 223 E C -0.626 175.888 176.600 -0.143 0.000 1.000 223 E CA 0.689 57.067 56.400 -0.037 0.000 0.919 223 E CB 0.793 30.573 29.700 0.133 0.000 0.955 223 E HN 0.448 nan 8.360 nan 0.000 0.455 224 T N 1.706 116.150 114.554 -0.183 0.000 2.700 224 T HA 0.237 4.309 4.350 -0.464 0.000 0.307 224 T C -0.165 174.347 174.700 -0.315 0.000 1.580 224 T CA -0.405 61.538 62.100 -0.262 0.000 0.992 224 T CB 1.304 69.947 68.868 -0.376 0.000 1.577 224 T HN 0.251 nan 8.240 nan 0.000 0.496 225 S N 0.875 116.435 115.700 -0.234 0.000 2.526 225 S HA 0.231 4.423 4.470 -0.464 0.000 0.220 225 S C 0.405 174.946 174.600 -0.099 0.000 1.017 225 S CA -0.249 57.915 58.200 -0.061 0.000 0.930 225 S CB -0.042 63.176 63.200 0.030 0.000 0.856 225 S HN 0.661 nan 8.310 nan 0.000 0.497 226 N N 1.263 119.813 118.700 -0.249 0.000 2.500 226 N HA 0.163 4.625 4.740 -0.464 0.000 0.236 226 N C -1.447 173.911 175.510 -0.254 0.000 1.022 226 N CA -0.265 52.700 53.050 -0.143 0.000 0.935 226 N CB 0.073 38.495 38.487 -0.109 0.000 1.147 226 N HN 0.069 nan 8.380 nan 0.000 0.512 227 Y N 2.200 122.501 120.300 0.000 0.000 2.736 227 Y HA 0.245 4.512 4.550 -0.471 0.000 0.339 227 Y C 0.337 176.255 175.900 0.030 0.000 1.301 227 Y CA -0.454 57.664 58.100 0.029 0.000 1.676 227 Y CB -0.195 38.281 38.460 0.028 0.000 1.725 227 Y HN 0.429 nan 8.280 nan 0.000 0.466 228 S N 0.054 115.786 115.700 0.053 0.000 2.595 228 S HA 0.567 4.759 4.470 -0.464 0.000 0.281 228 S C -1.001 173.564 174.600 -0.058 0.000 1.117 228 S CA -1.077 57.133 58.200 0.016 0.000 0.873 228 S CB 1.717 64.921 63.200 0.006 0.000 1.108 228 S HN 0.274 nan 8.310 nan 0.000 0.477 229 L N 2.210 123.367 121.223 -0.109 0.000 2.499 229 L HA 0.376 4.438 4.340 -0.464 0.000 0.273 229 L C -2.373 174.423 176.870 -0.123 0.000 1.195 229 L CA -0.963 53.760 54.840 -0.194 0.000 0.882 229 L CB -0.465 41.422 42.059 -0.286 0.000 1.133 229 L HN 0.532 nan 8.230 nan 0.000 0.483 230 P HA 0.067 nan 4.420 nan 0.000 0.269 230 P C -0.088 177.187 177.300 -0.043 0.000 1.215 230 P CA -0.239 62.815 63.100 -0.076 0.000 0.780 230 P CB 0.568 32.225 31.700 -0.072 0.000 0.898 231 Q N 1.598 121.384 119.800 -0.024 0.000 2.181 231 Q HA -0.239 3.823 4.340 -0.464 0.000 0.205 231 Q C 1.469 177.482 176.000 0.022 0.000 0.980 231 Q CA 1.977 57.780 55.803 0.000 0.000 0.862 231 Q CB -0.815 27.923 28.738 -0.000 0.000 0.905 231 Q HN 0.486 nan 8.270 nan 0.000 0.429 232 D N -0.638 119.775 120.400 0.022 0.000 2.178 232 D HA -0.152 4.210 4.640 -0.464 0.000 0.202 232 D C 0.977 177.327 176.300 0.084 0.000 0.974 232 D CA 1.410 55.438 54.000 0.048 0.000 0.841 232 D CB 0.007 40.835 40.800 0.046 0.000 0.953 232 D HN 0.315 nan 8.370 nan 0.000 0.478 233 D N -0.220 120.227 120.400 0.079 0.000 2.183 233 D HA -0.068 4.294 4.640 -0.464 0.000 0.203 233 D C 2.226 178.647 176.300 0.202 0.000 0.969 233 D CA 0.425 54.517 54.000 0.153 0.000 0.842 233 D CB 0.129 40.948 40.800 0.032 0.000 0.957 233 D HN 0.395 nan 8.370 nan 0.000 0.484 234 I N 1.537 122.172 120.570 0.108 0.000 2.252 234 I HA -0.228 3.663 4.170 -0.464 0.000 0.245 234 I C 1.875 178.078 176.117 0.143 0.000 1.102 234 I CA 1.011 62.387 61.300 0.126 0.000 1.385 234 I CB -0.119 37.922 38.000 0.068 0.000 1.064 234 I HN -0.170 nan 8.210 nan 0.000 0.414 235 D N 1.013 121.478 120.400 0.108 0.000 2.144 235 D HA -0.137 4.225 4.640 -0.464 0.000 0.199 235 D C 2.155 178.521 176.300 0.110 0.000 0.984 235 D CA 1.561 55.617 54.000 0.093 0.000 0.834 235 D CB -0.565 40.277 40.800 0.069 0.000 0.955 235 D HN 0.400 nan 8.370 nan 0.000 0.465 236 G N 1.168 110.052 108.800 0.140 0.000 2.414 236 G HA2 -0.207 3.475 3.960 -0.464 0.000 0.215 236 G HA3 -0.207 3.475 3.960 -0.464 0.000 0.215 236 G C 1.553 176.546 174.900 0.155 0.000 1.188 236 G CA 0.128 45.311 45.100 0.138 0.000 0.783 236 G HN 0.206 nan 8.290 nan 0.000 0.537 237 I N 0.468 121.194 120.570 0.261 0.000 2.315 237 I HA -0.065 3.827 4.170 -0.464 0.000 0.248 237 I C 2.509 178.776 176.117 0.251 0.000 1.117 237 I CA 1.179 62.661 61.300 0.304 0.000 1.404 237 I CB -0.469 37.831 38.000 0.500 0.000 1.071 237 I HN 0.183 nan 8.210 nan 0.000 0.419 238 Q N 0.559 120.478 119.800 0.199 0.000 2.167 238 Q HA -0.092 3.970 4.340 -0.464 0.000 0.202 238 Q C 2.185 178.240 176.000 0.091 0.000 0.970 238 Q CA 1.575 57.467 55.803 0.149 0.000 0.855 238 Q CB -0.226 28.583 28.738 0.118 0.000 0.911 238 Q HN 0.597 nan 8.270 nan 0.000 0.438 239 A N 0.171 123.030 122.820 0.066 0.000 2.067 239 A HA -0.100 3.942 4.320 -0.464 0.000 0.219 239 A C 1.924 179.487 177.584 -0.036 0.000 1.158 239 A CA 0.876 52.925 52.037 0.020 0.000 0.661 239 A CB -0.275 18.737 19.000 0.019 0.000 0.801 239 A HN 0.294 nan 8.150 nan 0.000 0.452 240 I N -3.420 117.102 120.570 -0.080 0.000 2.685 240 I HA -0.008 3.884 4.170 -0.464 0.000 0.251 240 I C 1.546 177.436 176.117 -0.379 0.000 1.102 240 I CA 0.767 61.889 61.300 -0.296 0.000 1.442 240 I CB 0.034 37.735 38.000 -0.497 0.000 1.194 240 I HN 0.305 nan 8.210 nan 0.000 0.448 241 Y N 1.240 121.578 120.300 0.063 0.000 2.467 241 Y HA 0.452 4.724 4.550 -0.464 0.000 0.250 241 Y C 1.331 177.263 175.900 0.053 0.000 1.155 241 Y CA 0.046 58.182 58.100 0.061 0.000 1.249 241 Y CB -0.146 38.358 38.460 0.073 0.000 1.146 241 Y HN 0.200 nan 8.280 nan 0.000 0.524 242 G N 0.000 108.895 108.800 0.159 0.000 5.446 242 G HA2 0.000 3.682 3.960 -0.464 0.000 0.244 242 G HA3 0.000 3.682 3.960 -0.464 0.000 0.244 242 G CA 0.000 45.170 45.100 0.117 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925