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 2j0h_1_E DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.440 175.510 -0.116 0.000 1.280 71 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 71 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 72 P HA -0.178 nan 4.420 nan 0.000 0.216 72 P C 1.631 178.547 177.300 -0.640 0.000 1.154 72 P CA 1.571 64.493 63.100 -0.296 0.000 0.865 72 P CB -0.247 31.356 31.700 -0.162 0.000 0.789 73 c N -0.446 117.826 118.600 -0.547 0.000 2.376 73 c HA -0.165 4.405 4.570 0.000 0.000 0.275 73 c C 2.884 176.724 174.090 -0.417 0.000 1.200 73 c CA 0.821 56.794 56.329 -0.594 0.000 1.756 73 c CB -1.723 40.678 42.510 -0.181 0.000 2.050 73 c HN 0.139 nan 8.230 nan 0.000 0.460 74 L N 0.458 121.533 121.223 -0.247 0.000 2.109 74 L HA -0.049 4.292 4.340 0.000 0.000 0.207 74 L C 2.913 179.696 176.870 -0.146 0.000 1.086 74 L CA 2.067 56.814 54.840 -0.155 0.000 0.760 74 L CB -0.757 41.242 42.059 -0.101 0.000 0.910 74 L HN 0.640 nan 8.230 nan 0.000 0.437 75 T N -2.427 112.026 114.554 -0.168 0.000 3.014 75 T HA 0.049 4.399 4.350 0.000 0.000 0.263 75 T C 1.149 175.775 174.700 -0.124 0.000 1.078 75 T CA 0.430 62.458 62.100 -0.120 0.000 1.135 75 T CB -0.378 68.434 68.868 -0.093 0.000 0.895 75 T HN 0.239 nan 8.240 nan 0.000 0.480 76 G N 2.385 111.051 108.800 -0.224 0.000 2.653 76 G HA2 0.513 4.473 3.960 0.000 0.000 0.265 76 G HA3 0.513 4.473 3.960 0.000 0.000 0.265 76 G C -2.679 172.200 174.900 -0.035 0.000 1.237 76 G CA -1.216 43.792 45.100 -0.152 0.000 0.946 76 G HN 0.346 nan 8.290 nan 0.000 0.522 77 P HA 0.405 nan 4.420 nan 0.000 0.282 77 P C -0.072 177.281 177.300 0.089 0.000 1.259 77 P CA -0.590 62.533 63.100 0.039 0.000 0.826 77 P CB 1.502 33.194 31.700 -0.014 0.000 1.064 78 R N -0.663 119.851 120.500 0.023 0.000 2.507 78 R HA 0.223 4.563 4.340 0.000 0.000 0.230 78 R C 0.516 176.809 176.300 -0.012 0.000 0.897 78 R CA 0.451 56.568 56.100 0.028 0.000 1.006 78 R CB -0.236 30.072 30.300 0.013 0.000 1.341 78 R HN 0.609 nan 8.270 nan 0.000 0.604 79 T N -3.594 110.933 114.554 -0.045 0.000 2.865 79 T HA 0.255 4.605 4.350 0.000 0.000 0.294 79 T C 1.085 175.721 174.700 -0.107 0.000 1.119 79 T CA -0.711 61.350 62.100 -0.066 0.000 1.007 79 T CB 1.786 70.609 68.868 -0.074 0.000 1.225 79 T HN -0.018 nan 8.240 nan 0.000 0.515 80 c N 0.510 119.042 118.600 -0.113 0.000 2.422 80 c HA 0.039 4.609 4.570 0.000 0.000 0.279 80 c C 2.691 176.668 174.090 -0.188 0.000 1.305 80 c CA 0.880 57.112 56.329 -0.161 0.000 1.757 80 c CB -1.166 41.278 42.510 -0.110 0.000 1.962 80 c HN 1.034 nan 8.230 nan 0.000 0.499 81 K N 1.792 122.086 120.400 -0.176 0.000 2.057 81 K HA -0.124 4.197 4.320 0.000 0.000 0.207 81 K C 1.377 177.881 176.600 -0.159 0.000 1.049 81 K CA 1.828 58.004 56.287 -0.186 0.000 0.931 81 K CB -0.654 31.731 32.500 -0.191 0.000 0.714 81 K HN 0.385 nan 8.250 nan 0.000 0.440 82 D N 0.317 120.634 120.400 -0.137 0.000 2.106 82 D HA -0.184 4.456 4.640 0.000 0.000 0.191 82 D C 1.967 178.181 176.300 -0.143 0.000 0.997 82 D CA 1.438 55.368 54.000 -0.118 0.000 0.834 82 D CB -0.336 40.407 40.800 -0.094 0.000 0.956 82 D HN 0.169 nan 8.370 nan 0.000 0.448 83 L N 0.034 121.134 121.223 -0.206 0.000 2.079 83 L HA -0.185 4.155 4.340 0.000 0.000 0.210 83 L C 2.373 179.118 176.870 -0.210 0.000 1.081 83 L CA 0.555 55.224 54.840 -0.286 0.000 0.752 83 L CB -0.332 41.386 42.059 -0.568 0.000 0.896 83 L HN 0.096 nan 8.230 nan 0.000 0.433 84 L N -0.348 120.729 121.223 -0.244 0.000 2.083 84 L HA -0.204 4.136 4.340 0.000 0.000 0.209 84 L C 1.912 178.613 176.870 -0.281 0.000 1.083 84 L CA 1.852 56.521 54.840 -0.284 0.000 0.752 84 L CB -0.669 41.266 42.059 -0.207 0.000 0.899 84 L HN 0.186 nan 8.230 nan 0.000 0.433 85 D N -0.104 120.190 120.400 -0.177 0.000 2.218 85 D HA -0.127 4.514 4.640 0.000 0.000 0.204 85 D C 1.701 177.933 176.300 -0.114 0.000 0.976 85 D CA 1.065 54.991 54.000 -0.123 0.000 0.853 85 D CB -0.068 40.678 40.800 -0.090 0.000 0.939 85 D HN 0.373 nan 8.370 nan 0.000 0.481 86 R N -0.516 119.922 120.500 -0.104 0.000 2.480 86 R HA 0.315 4.655 4.340 0.000 0.000 0.277 86 R C 1.020 177.251 176.300 -0.115 0.000 1.008 86 R CA 0.335 56.408 56.100 -0.045 0.000 1.090 86 R CB 0.352 30.679 30.300 0.045 0.000 1.234 86 R HN 0.068 nan 8.270 nan 0.000 0.549 87 G N 0.790 109.383 108.800 -0.346 0.000 2.143 87 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 87 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 87 G C -0.599 173.855 174.900 -0.743 0.000 0.991 87 G CA -0.090 44.617 45.100 -0.655 0.000 0.689 87 G HN 0.486 nan 8.290 nan 0.000 0.522 88 H N -0.429 118.318 119.070 -0.539 0.000 2.969 88 H HA 0.498 5.054 4.556 0.000 0.000 0.269 88 H C 0.862 175.964 175.328 -0.377 0.000 1.223 88 H CA -0.480 55.382 56.048 -0.309 0.000 1.400 88 H CB -0.004 29.615 29.762 -0.238 0.000 1.500 88 H HN 0.250 nan 8.280 nan 0.000 0.486 89 F N 1.129 121.125 119.950 0.077 0.000 2.754 89 F HA 0.107 4.634 4.527 0.000 0.000 0.297 89 F C 0.199 176.042 175.800 0.070 0.000 1.122 89 F CA -0.195 57.836 58.000 0.051 0.000 1.400 89 F CB 0.376 39.387 39.000 0.019 0.000 1.117 89 F HN 0.323 nan 8.300 nan 0.000 0.587 90 L N 0.394 121.767 121.223 0.250 0.000 2.276 90 L HA 0.302 4.642 4.340 0.000 0.000 0.286 90 L C 0.582 177.571 176.870 0.198 0.000 1.061 90 L CA -0.470 54.488 54.840 0.196 0.000 0.807 90 L CB 0.931 43.091 42.059 0.170 0.000 1.177 90 L HN -0.160 nan 8.230 nan 0.000 0.429 91 S N 1.750 117.533 115.700 0.138 0.000 2.563 91 S HA 0.623 5.094 4.470 0.000 0.000 0.284 91 S C 0.415 175.066 174.600 0.085 0.000 1.331 91 S CA 0.424 58.689 58.200 0.108 0.000 1.047 91 S CB 0.532 63.764 63.200 0.054 0.000 0.859 91 S HN 1.018 nan 8.310 nan 0.000 0.514 92 G N 1.057 109.870 108.800 0.021 0.000 2.359 92 G HA2 0.212 4.172 3.960 0.000 0.000 0.293 92 G HA3 0.212 4.172 3.960 0.000 0.000 0.293 92 G C -2.177 172.565 174.900 -0.264 0.000 1.300 92 G CA -1.161 43.871 45.100 -0.113 0.000 0.888 92 G HN 0.581 nan 8.290 nan 0.000 0.541 93 W N 1.225 122.391 121.300 -0.223 0.000 2.358 93 W HA 0.661 5.321 4.660 0.000 0.000 0.307 93 W C 0.326 176.640 176.519 -0.341 0.000 1.203 93 W CA 0.138 57.364 57.345 -0.198 0.000 1.279 93 W CB 0.642 30.000 29.460 -0.169 0.000 1.264 93 W HN 0.550 nan 8.180 nan 0.000 0.474 94 H N -0.023 119.087 119.070 0.067 0.000 2.731 94 H HA 0.451 5.007 4.556 0.000 0.000 0.368 94 H C 0.021 175.338 175.328 -0.018 0.000 1.168 94 H CA -1.077 54.966 56.048 -0.007 0.000 1.181 94 H CB 1.737 31.428 29.762 -0.118 0.000 1.743 94 H HN 0.154 nan 8.280 nan 0.000 0.547 95 T N 1.884 116.484 114.554 0.077 0.000 2.799 95 T HA 0.562 4.912 4.350 0.000 0.000 0.286 95 T C -0.070 174.591 174.700 -0.065 0.000 0.973 95 T CA -0.704 61.370 62.100 -0.044 0.000 1.035 95 T CB -0.328 68.461 68.868 -0.132 0.000 0.932 95 T HN 0.554 nan 8.240 nan 0.000 0.469 96 I N 1.528 122.032 120.570 -0.111 0.000 2.957 96 I HA 0.695 4.865 4.170 0.000 0.000 0.310 96 I C -1.586 174.479 176.117 -0.088 0.000 1.063 96 I CA -1.705 59.579 61.300 -0.027 0.000 1.033 96 I CB 1.805 39.793 38.000 -0.020 0.000 1.230 96 I HN 0.467 nan 8.210 nan 0.000 0.447 97 Y N 3.394 123.679 120.300 -0.025 0.000 2.328 97 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 97 Y C 0.093 175.980 175.900 -0.021 0.000 0.966 97 Y CA -0.696 57.393 58.100 -0.018 0.000 1.136 97 Y CB 1.501 39.951 38.460 -0.017 0.000 1.170 97 Y HN 0.392 nan 8.280 nan 0.000 0.470 98 L N 5.521 126.793 121.223 0.081 0.000 2.492 98 L HA 0.032 4.372 4.340 0.000 0.000 0.280 98 L C -1.254 175.647 176.870 0.051 0.000 1.240 98 L CA -1.317 53.547 54.840 0.040 0.000 0.831 98 L CB 0.255 42.321 42.059 0.012 0.000 1.100 98 L HN 0.449 nan 8.230 nan 0.000 0.505 99 P HA -0.200 nan 4.420 nan 0.000 0.217 99 P C 0.447 177.759 177.300 0.020 0.000 1.148 99 P CA 1.335 64.441 63.100 0.009 0.000 0.834 99 P CB -0.052 31.638 31.700 -0.016 0.000 0.783 100 D N -2.571 117.845 120.400 0.027 0.000 2.325 100 D HA 0.006 4.646 4.640 0.000 0.000 0.234 100 D C 0.206 176.537 176.300 0.052 0.000 1.122 100 D CA -0.605 53.415 54.000 0.034 0.000 0.850 100 D CB -1.472 39.348 40.800 0.033 0.000 0.921 100 D HN 0.088 nan 8.370 nan 0.000 0.513 101 c N -0.725 117.921 118.600 0.077 0.000 4.378 101 c HA -0.218 4.352 4.570 0.000 0.000 0.279 101 c C 0.815 175.003 174.090 0.164 0.000 1.481 101 c CA -0.155 56.255 56.329 0.135 0.000 1.849 101 c CB -2.812 39.750 42.510 0.086 0.000 1.542 101 c HN 0.482 nan 8.230 nan 0.000 0.743 102 R N 1.668 122.221 120.500 0.088 0.000 2.484 102 R HA 0.236 4.576 4.340 0.000 0.000 0.293 102 R C -1.832 174.449 176.300 -0.031 0.000 1.023 102 R CA -0.343 55.781 56.100 0.039 0.000 1.037 102 R CB 0.502 30.809 30.300 0.012 0.000 0.951 102 R HN 0.385 nan 8.270 nan 0.000 0.418 103 P HA 0.013 nan 4.420 nan 0.000 0.271 103 P C -0.950 176.204 177.300 -0.243 0.000 1.216 103 P CA 0.175 63.015 63.100 -0.433 0.000 0.776 103 P CB 0.924 32.385 31.700 -0.398 0.000 0.881 104 L N 2.540 123.616 121.223 -0.246 0.000 2.436 104 L HA 0.317 4.657 4.340 0.000 0.000 0.268 104 L C -0.550 176.262 176.870 -0.096 0.000 0.974 104 L CA -0.462 54.303 54.840 -0.126 0.000 0.826 104 L CB 2.615 44.630 42.059 -0.074 0.000 1.291 104 L HN 0.248 nan 8.230 nan 0.000 0.406 105 T N 4.117 118.646 114.554 -0.041 0.000 2.794 105 T HA 0.375 4.725 4.350 0.000 0.000 0.304 105 T C 0.025 174.868 174.700 0.239 0.000 0.973 105 T CA -0.226 61.903 62.100 0.048 0.000 0.972 105 T CB 0.541 69.405 68.868 -0.007 0.000 0.952 105 T HN 0.433 nan 8.240 nan 0.000 0.509 106 V N 2.677 122.702 119.914 0.186 0.000 3.096 106 V HA 0.790 4.910 4.120 0.000 0.000 0.319 106 V C -0.418 175.549 176.094 -0.212 0.000 1.103 106 V CA -1.376 60.973 62.300 0.083 0.000 1.016 106 V CB 1.612 33.434 31.823 -0.001 0.000 1.090 106 V HN 0.545 nan 8.190 nan 0.000 0.449 107 L N 2.818 123.582 121.223 -0.765 0.000 2.257 107 L HA 0.620 4.960 4.340 0.000 0.000 0.290 107 L C -0.260 176.385 176.870 -0.374 0.000 1.044 107 L CA 0.117 54.325 54.840 -1.053 0.000 0.810 107 L CB 0.120 41.386 42.059 -1.321 0.000 1.193 107 L HN 0.930 nan 8.230 nan 0.000 0.425 108 c N 3.836 122.329 118.600 -0.177 0.000 2.307 108 c HA 0.384 4.954 4.570 0.000 0.000 0.340 108 c C 0.026 174.108 174.090 -0.014 0.000 1.275 108 c CA -0.798 55.505 56.329 -0.043 0.000 1.811 108 c CB 0.486 42.980 42.510 -0.025 0.000 2.372 108 c HN 0.745 nan 8.230 nan 0.000 0.531 109 D N 3.839 124.262 120.400 0.038 0.000 2.428 109 D HA 0.220 4.860 4.640 0.000 0.000 0.221 109 D C 0.514 176.893 176.300 0.132 0.000 1.123 109 D CA -0.308 53.736 54.000 0.073 0.000 0.869 109 D CB 0.637 41.478 40.800 0.068 0.000 1.032 109 D HN 0.344 nan 8.370 nan 0.000 0.506 110 M N 2.405 122.060 119.600 0.092 0.000 2.505 110 M HA 0.081 4.561 4.480 0.000 0.000 0.230 110 M C 0.698 177.066 176.300 0.112 0.000 1.153 110 M CA 0.112 55.464 55.300 0.086 0.000 0.997 110 M CB -0.092 32.555 32.600 0.078 0.000 1.606 110 M HN 0.413 nan 8.290 nan 0.000 0.481 111 D N -0.036 120.435 120.400 0.118 0.000 2.932 111 D HA 0.041 4.681 4.640 0.000 0.000 0.294 111 D C -0.160 176.195 176.300 0.091 0.000 1.119 111 D CA 0.755 54.809 54.000 0.089 0.000 0.980 111 D CB 0.563 41.397 40.800 0.057 0.000 1.361 111 D HN 0.086 nan 8.370 nan 0.000 0.466 112 T N 2.013 116.624 114.554 0.095 0.000 2.902 112 T HA 0.078 4.428 4.350 0.000 0.000 0.301 112 T C 0.021 174.836 174.700 0.192 0.000 1.012 112 T CA 0.285 62.410 62.100 0.042 0.000 1.151 112 T CB 0.586 69.385 68.868 -0.115 0.000 0.946 112 T HN 0.165 nan 8.240 nan 0.000 0.542 113 D N 1.628 122.081 120.400 0.088 0.000 2.697 113 D HA -0.213 4.427 4.640 0.000 0.000 0.235 113 D C 1.240 177.675 176.300 0.225 0.000 1.167 113 D CA 2.005 56.095 54.000 0.150 0.000 0.656 113 D CB -1.329 39.592 40.800 0.203 0.000 1.025 113 D HN 1.145 nan 8.370 nan 0.000 0.419 114 G N -1.385 107.489 108.800 0.123 0.000 2.258 114 G HA2 0.085 4.045 3.960 0.000 0.000 0.233 114 G HA3 0.085 4.045 3.960 0.000 0.000 0.233 114 G C 1.375 176.305 174.900 0.050 0.000 1.006 114 G CA 0.713 45.851 45.100 0.063 0.000 0.620 114 G HN 1.839 nan 8.290 nan 0.000 0.511 115 G N -1.023 107.858 108.800 0.134 0.000 2.828 115 G HA2 0.465 4.425 3.960 0.000 0.000 0.463 115 G HA3 0.465 4.425 3.960 0.000 0.000 0.463 115 G C 1.442 176.254 174.900 -0.147 0.000 1.394 115 G CA 1.233 46.395 45.100 0.103 0.000 0.862 115 G HN 2.593 nan 8.290 nan 0.000 0.540 116 G N -2.274 106.453 108.800 -0.122 0.000 2.131 116 G HA2 -0.100 3.861 3.960 0.000 0.000 0.223 116 G HA3 -0.100 3.861 3.960 0.000 0.000 0.223 116 G C 0.254 174.973 174.900 -0.301 0.000 0.990 116 G CA 0.788 45.740 45.100 -0.247 0.000 0.671 116 G HN 1.540 nan 8.290 nan 0.000 0.521 117 W N 0.958 122.221 121.300 -0.062 0.000 2.351 117 W HA 0.597 5.257 4.660 0.000 0.000 0.311 117 W C 0.628 177.106 176.519 -0.068 0.000 1.168 117 W CA -0.408 56.904 57.345 -0.056 0.000 1.200 117 W CB 1.112 30.535 29.460 -0.062 0.000 1.221 117 W HN 0.055 nan 8.180 nan 0.000 0.519 118 T N 2.975 117.641 114.554 0.187 0.000 2.771 118 T HA 0.351 4.701 4.350 0.000 0.000 0.291 118 T C -0.293 174.485 174.700 0.131 0.000 0.954 118 T CA -0.591 61.569 62.100 0.102 0.000 1.045 118 T CB 0.775 69.692 68.868 0.082 0.000 0.917 118 T HN 0.092 nan 8.240 nan 0.000 0.484 119 V N 5.444 125.381 119.914 0.038 0.000 2.370 119 V HA 0.291 4.411 4.120 0.000 0.000 0.279 119 V C 0.445 176.583 176.094 0.074 0.000 1.029 119 V CA -0.507 61.776 62.300 -0.028 0.000 0.870 119 V CB 0.435 32.213 31.823 -0.076 0.000 0.984 119 V HN 0.981 nan 8.190 nan 0.000 0.451 120 F N 1.596 121.511 119.950 -0.058 0.000 2.720 120 F HA 0.489 5.017 4.527 0.000 0.000 0.301 120 F C 0.529 176.164 175.800 -0.275 0.000 1.103 120 F CA -0.055 57.876 58.000 -0.115 0.000 1.291 120 F CB 0.359 39.204 39.000 -0.258 0.000 1.086 120 F HN 0.431 nan 8.300 nan 0.000 0.592 121 Q N 1.737 121.131 119.800 -0.676 0.000 2.345 121 Q HA 0.508 4.848 4.340 0.000 0.000 0.275 121 Q C -1.678 173.951 176.000 -0.618 0.000 1.063 121 Q CA -0.642 54.849 55.803 -0.520 0.000 0.819 121 Q CB 2.917 31.558 28.738 -0.162 0.000 1.356 121 Q HN 0.521 nan 8.270 nan 0.000 0.418 122 R N 2.370 122.501 120.500 -0.615 0.000 2.523 122 R HA 0.430 4.770 4.340 0.000 0.000 0.278 122 R C -1.350 174.803 176.300 -0.245 0.000 1.150 122 R CA -0.502 55.318 56.100 -0.467 0.000 0.987 122 R CB 1.138 31.078 30.300 -0.600 0.000 1.232 122 R HN 0.519 nan 8.270 nan 0.000 0.424 123 R N 3.101 123.491 120.500 -0.184 0.000 2.637 123 R HA 0.461 4.801 4.340 0.000 0.000 0.291 123 R C -0.382 175.914 176.300 -0.006 0.000 0.963 123 R CA -0.669 55.371 56.100 -0.100 0.000 0.901 123 R CB 2.024 32.268 30.300 -0.093 0.000 1.160 123 R HN 0.452 nan 8.270 nan 0.000 0.457 124 V N 0.760 120.680 119.914 0.010 0.000 3.221 124 V HA -0.021 4.099 4.120 0.000 0.000 0.254 124 V C -0.283 175.802 176.094 -0.015 0.000 1.586 124 V CA 1.130 63.442 62.300 0.021 0.000 1.074 124 V CB 0.625 32.452 31.823 0.007 0.000 0.912 124 V HN 0.880 nan 8.190 nan 0.000 0.426 125 D N -1.502 118.708 120.400 -0.318 0.000 2.430 125 D HA 0.239 4.879 4.640 0.000 0.000 0.289 125 D C 1.316 177.063 176.300 -0.922 0.000 1.215 125 D CA 0.908 54.664 54.000 -0.407 0.000 0.838 125 D CB 0.398 41.120 40.800 -0.131 0.000 1.290 125 D HN 0.705 nan 8.370 nan 0.000 0.521 126 G N 0.778 108.767 108.800 -1.351 0.000 2.143 126 G HA2 -0.333 3.627 3.960 0.000 0.000 0.249 126 G HA3 -0.333 3.627 3.960 0.000 0.000 0.249 126 G C 1.115 175.878 174.900 -0.228 0.000 0.981 126 G CA 0.948 45.501 45.100 -0.910 0.000 0.665 126 G HN 0.876 nan 8.290 nan 0.000 0.528 127 S N -1.675 113.940 115.700 -0.140 0.000 2.489 127 S HA 0.424 4.894 4.470 0.000 0.000 0.228 127 S C 0.826 175.474 174.600 0.081 0.000 0.995 127 S CA 0.906 59.101 58.200 -0.008 0.000 0.934 127 S CB 0.566 63.768 63.200 0.004 0.000 0.771 127 S HN 0.943 nan 8.310 nan 0.000 0.522 128 V N 2.445 122.461 119.914 0.170 0.000 2.495 128 V HA 0.399 4.519 4.120 0.000 0.000 0.298 128 V C -0.622 175.686 176.094 0.357 0.000 1.031 128 V CA -1.033 61.423 62.300 0.259 0.000 0.871 128 V CB 1.627 33.664 31.823 0.357 0.000 0.988 128 V HN 0.223 nan 8.190 nan 0.000 0.432 129 D N 2.467 122.993 120.400 0.211 0.000 2.371 129 D HA 0.183 4.824 4.640 0.000 0.000 0.256 129 D C 0.107 176.512 176.300 0.174 0.000 1.193 129 D CA 0.238 54.358 54.000 0.201 0.000 0.881 129 D CB 0.736 41.585 40.800 0.081 0.000 1.143 129 D HN 0.376 nan 8.370 nan 0.000 0.473 130 F N 2.545 122.614 119.950 0.198 0.000 2.721 130 F HA 0.112 4.639 4.527 0.000 0.000 0.301 130 F C 0.624 176.598 175.800 0.290 0.000 1.096 130 F CA -0.406 57.768 58.000 0.290 0.000 1.308 130 F CB -0.075 39.165 39.000 0.400 0.000 1.086 130 F HN 0.418 nan 8.300 nan 0.000 0.587 131 Y N 3.425 123.849 120.300 0.207 0.000 2.889 131 Y HA 0.244 4.795 4.550 0.000 0.000 0.367 131 Y C 0.429 176.368 175.900 0.066 0.000 1.197 131 Y CA -0.787 57.399 58.100 0.144 0.000 1.993 131 Y CB -0.947 37.571 38.460 0.097 0.000 2.112 131 Y HN -0.175 nan 8.280 nan 0.000 0.413 132 R N 0.837 121.308 120.500 -0.047 0.000 2.797 132 R HA 0.285 4.625 4.340 0.000 0.000 0.251 132 R C -0.152 176.125 176.300 -0.038 0.000 1.107 132 R CA -0.789 55.195 56.100 -0.192 0.000 1.084 132 R CB 0.452 30.426 30.300 -0.544 0.000 1.205 132 R HN 0.457 nan 8.270 nan 0.000 0.515 133 D N -0.962 119.414 120.400 -0.040 0.000 2.451 133 D HA -0.033 4.607 4.640 0.000 0.000 0.259 133 D C 0.912 177.356 176.300 0.239 0.000 1.201 133 D CA -0.596 53.451 54.000 0.078 0.000 1.028 133 D CB 0.528 41.353 40.800 0.042 0.000 1.095 133 D HN 0.509 nan 8.370 nan 0.000 0.539 134 W N 0.497 121.858 121.300 0.103 0.000 2.338 134 W HA -0.233 4.428 4.660 0.000 0.000 0.304 134 W C 1.732 178.355 176.519 0.173 0.000 1.212 134 W CA 2.258 59.704 57.345 0.168 0.000 1.264 134 W CB -0.353 29.189 29.460 0.137 0.000 1.142 134 W HN 0.550 nan 8.180 nan 0.000 0.512 135 A N 0.169 123.162 122.820 0.290 0.000 1.972 135 A HA -0.182 4.139 4.320 0.000 0.000 0.219 135 A C 1.921 179.548 177.584 0.071 0.000 1.169 135 A CA 2.348 54.489 52.037 0.173 0.000 0.635 135 A CB -1.132 17.962 19.000 0.156 0.000 0.810 135 A HN 0.299 nan 8.150 nan 0.000 0.446 136 T N -1.668 112.916 114.554 0.051 0.000 2.770 136 T HA -0.084 4.266 4.350 0.000 0.000 0.263 136 T C 1.691 176.424 174.700 0.056 0.000 1.039 136 T CA 1.461 63.558 62.100 -0.006 0.000 1.142 136 T CB -0.413 68.348 68.868 -0.179 0.000 0.868 136 T HN 0.522 nan 8.240 nan 0.000 0.435 137 Y N 1.571 121.865 120.300 -0.010 0.000 2.421 137 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 137 Y C 2.451 178.241 175.900 -0.183 0.000 1.136 137 Y CA 0.884 58.945 58.100 -0.064 0.000 1.255 137 Y CB -0.101 38.199 38.460 -0.266 0.000 0.991 137 Y HN 0.102 nan 8.280 nan 0.000 0.552 138 K N 0.697 121.009 120.400 -0.148 0.000 1.985 138 K HA -0.247 4.073 4.320 0.000 0.000 0.210 138 K C 1.930 178.499 176.600 -0.052 0.000 1.047 138 K CA 1.999 58.171 56.287 -0.192 0.000 0.932 138 K CB -0.142 32.312 32.500 -0.076 0.000 0.716 138 K HN 0.486 nan 8.250 nan 0.000 0.439 139 Q N -0.426 119.386 119.800 0.022 0.000 2.392 139 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 139 Q C 0.308 176.340 176.000 0.055 0.000 0.917 139 Q CA 0.384 56.210 55.803 0.038 0.000 0.939 139 Q CB 0.580 29.344 28.738 0.044 0.000 1.063 139 Q HN 0.343 nan 8.270 nan 0.000 0.516 140 G N 1.227 110.097 108.800 0.117 0.000 2.699 140 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 140 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 140 G C -0.622 174.361 174.900 0.139 0.000 1.301 140 G CA -0.410 44.750 45.100 0.099 0.000 0.816 140 G HN 0.620 nan 8.290 nan 0.000 0.595 141 F N -1.688 118.254 119.950 -0.014 0.000 2.741 141 F HA 0.886 5.413 4.527 0.000 0.000 0.311 141 F C 0.643 176.430 175.800 -0.023 0.000 1.149 141 F CA 0.093 58.042 58.000 -0.085 0.000 0.930 141 F CB 1.027 39.901 39.000 -0.209 0.000 1.312 141 F HN 2.515 nan 8.300 nan 0.000 0.450 142 G N 0.635 109.541 108.800 0.176 0.000 2.384 142 G HA2 0.414 4.374 3.960 0.000 0.000 0.204 142 G HA3 0.414 4.374 3.960 0.000 0.000 0.204 142 G C -1.396 173.554 174.900 0.082 0.000 1.237 142 G CA -0.393 44.801 45.100 0.157 0.000 1.060 142 G HN 1.796 nan 8.290 nan 0.000 0.514 143 S N -1.182 114.590 115.700 0.120 0.000 2.547 143 S HA 0.611 5.081 4.470 0.000 0.000 0.281 143 S C 1.197 175.765 174.600 -0.055 0.000 1.118 143 S CA 0.040 58.232 58.200 -0.013 0.000 0.947 143 S CB 1.635 64.850 63.200 0.025 0.000 1.053 143 S HN 0.778 nan 8.310 nan 0.000 0.482 144 R N 2.141 122.392 120.500 -0.415 0.000 2.200 144 R HA -0.031 4.309 4.340 0.000 0.000 0.234 144 R C 0.888 177.164 176.300 -0.040 0.000 1.127 144 R CA 0.938 56.608 56.100 -0.718 0.000 0.989 144 R CB -0.357 29.007 30.300 -1.560 0.000 0.869 144 R HN 0.492 nan 8.270 nan 0.000 0.459 145 L N -0.910 120.300 121.223 -0.021 0.000 2.554 145 L HA 0.093 4.433 4.340 0.000 0.000 0.226 145 L C 1.259 178.223 176.870 0.157 0.000 1.137 145 L CA 1.001 55.885 54.840 0.074 0.000 0.863 145 L CB 0.348 42.417 42.059 0.016 0.000 0.985 145 L HN 0.240 nan 8.230 nan 0.000 0.451 146 G N -2.221 106.718 108.800 0.231 0.000 3.453 146 G HA2 0.191 4.151 3.960 0.000 0.000 0.165 146 G HA3 0.191 4.151 3.960 0.000 0.000 0.165 146 G C -0.746 174.366 174.900 0.354 0.000 1.220 146 G CA -0.497 44.747 45.100 0.239 0.000 1.305 146 G HN 0.072 nan 8.290 nan 0.000 0.695 147 E N -0.014 120.364 120.200 0.296 0.000 2.319 147 E HA 0.579 4.929 4.350 0.000 0.000 0.268 147 E C -0.998 175.886 176.600 0.473 0.000 1.050 147 E CA -0.193 56.397 56.400 0.316 0.000 0.878 147 E CB 1.519 31.425 29.700 0.344 0.000 1.066 147 E HN 0.531 nan 8.360 nan 0.000 0.406 148 F N -1.447 118.712 119.950 0.348 0.000 2.793 148 F HA 0.357 4.884 4.527 0.000 0.000 0.316 148 F C -2.201 173.663 175.800 0.106 0.000 1.147 148 F CA -1.278 56.771 58.000 0.082 0.000 0.930 148 F CB 0.910 39.954 39.000 0.073 0.000 1.277 148 F HN 0.529 nan 8.300 nan 0.000 0.443 149 W N 6.040 127.113 121.300 -0.377 0.000 2.600 149 W HA 0.412 5.072 4.660 0.000 0.000 0.325 149 W C -0.409 176.090 176.519 -0.032 0.000 1.034 149 W CA -0.950 56.235 57.345 -0.266 0.000 1.226 149 W CB 2.105 31.118 29.460 -0.745 0.000 1.379 149 W HN 0.904 nan 8.180 nan 0.000 0.466 150 L N 4.942 126.073 121.223 -0.154 0.000 2.362 150 L HA 0.069 4.409 4.340 0.000 0.000 0.219 150 L C 0.925 177.712 176.870 -0.138 0.000 1.134 150 L CA 1.828 56.644 54.840 -0.041 0.000 0.807 150 L CB -0.469 41.597 42.059 0.012 0.000 0.927 150 L HN 0.749 nan 8.230 nan 0.000 0.447 151 G N -0.696 107.954 108.800 -0.250 0.000 2.911 151 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 151 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 151 G C -0.032 174.797 174.900 -0.117 0.000 1.136 151 G CA -0.209 44.899 45.100 0.014 0.000 0.764 151 G HN 0.128 nan 8.290 nan 0.000 0.626 152 N N 0.680 119.283 118.700 -0.162 0.000 2.188 152 N HA -0.061 4.679 4.740 0.000 0.000 0.184 152 N C 1.704 177.004 175.510 -0.350 0.000 1.018 152 N CA 1.451 54.175 53.050 -0.543 0.000 0.858 152 N CB -0.112 37.420 38.487 -1.591 0.000 0.989 152 N HN 0.637 nan 8.380 nan 0.000 0.426 153 D N 0.921 121.228 120.400 -0.155 0.000 2.104 153 D HA -0.090 4.550 4.640 0.000 0.000 0.194 153 D C 1.459 177.795 176.300 0.061 0.000 0.994 153 D CA 0.862 54.909 54.000 0.078 0.000 0.830 153 D CB -0.334 40.525 40.800 0.098 0.000 0.959 153 D HN 0.219 nan 8.370 nan 0.000 0.452 154 N N 0.433 119.122 118.700 -0.019 0.000 2.188 154 N HA -0.060 4.680 4.740 0.000 0.000 0.184 154 N C 2.083 177.551 175.510 -0.070 0.000 1.018 154 N CA 0.391 53.419 53.050 -0.035 0.000 0.858 154 N CB -0.153 38.305 38.487 -0.049 0.000 0.989 154 N HN 0.307 nan 8.380 nan 0.000 0.426 155 I N 0.381 120.871 120.570 -0.133 0.000 2.315 155 I HA -0.226 3.944 4.170 0.000 0.000 0.248 155 I C 2.449 178.502 176.117 -0.107 0.000 1.117 155 I CA 0.892 62.066 61.300 -0.211 0.000 1.404 155 I CB -0.347 37.417 38.000 -0.392 0.000 1.071 155 I HN 0.290 nan 8.210 nan 0.000 0.419 156 H N 1.741 120.753 119.070 -0.097 0.000 2.299 156 H HA -0.136 4.421 4.556 0.000 0.000 0.302 156 H C 2.265 177.575 175.328 -0.029 0.000 1.078 156 H CA 1.685 57.712 56.048 -0.035 0.000 1.323 156 H CB 0.160 29.967 29.762 0.076 0.000 1.381 156 H HN 0.278 nan 8.280 nan 0.000 0.498 157 A N 1.758 124.493 122.820 -0.142 0.000 1.903 157 A HA -0.185 4.135 4.320 0.000 0.000 0.219 157 A C 2.824 180.303 177.584 -0.175 0.000 1.191 157 A CA 1.823 53.754 52.037 -0.175 0.000 0.638 157 A CB -1.106 17.873 19.000 -0.035 0.000 0.823 157 A HN 0.483 nan 8.150 nan 0.000 0.451 158 L N -0.657 120.495 121.223 -0.118 0.000 2.141 158 L HA -0.114 4.226 4.340 0.000 0.000 0.209 158 L C 2.491 179.308 176.870 -0.089 0.000 1.094 158 L CA 1.724 56.515 54.840 -0.081 0.000 0.763 158 L CB -0.377 41.654 42.059 -0.048 0.000 0.908 158 L HN 0.706 nan 8.230 nan 0.000 0.437 159 T N -5.162 109.309 114.554 -0.137 0.000 3.044 159 T HA 0.290 4.640 4.350 0.000 0.000 0.260 159 T C 1.564 176.160 174.700 -0.173 0.000 1.019 159 T CA 0.351 62.382 62.100 -0.114 0.000 0.921 159 T CB 0.534 69.343 68.868 -0.098 0.000 1.053 159 T HN 0.150 nan 8.240 nan 0.000 0.533 160 A N 0.973 123.620 122.820 -0.289 0.000 2.019 160 A HA 0.093 4.413 4.320 0.000 0.000 0.219 160 A C 1.653 179.145 177.584 -0.154 0.000 1.164 160 A CA 1.033 52.860 52.037 -0.351 0.000 0.644 160 A CB -0.280 18.365 19.000 -0.592 0.000 0.805 160 A HN 0.472 nan 8.150 nan 0.000 0.449 161 Q N -0.898 118.833 119.800 -0.115 0.000 3.300 161 Q HA 0.490 4.830 4.340 0.000 0.000 0.271 161 Q C -0.265 175.707 176.000 -0.047 0.000 0.926 161 Q CA 0.385 56.148 55.803 -0.067 0.000 0.788 161 Q CB 0.185 28.890 28.738 -0.055 0.000 1.385 161 Q HN 0.965 nan 8.270 nan 0.000 0.424 162 G N 0.050 108.828 108.800 -0.038 0.000 2.325 162 G HA2 0.059 4.019 3.960 0.000 0.000 0.285 162 G HA3 0.059 4.019 3.960 0.000 0.000 0.285 162 G C -1.015 173.877 174.900 -0.012 0.000 1.303 162 G CA -0.312 44.774 45.100 -0.023 0.000 0.970 162 G HN 0.288 nan 8.290 nan 0.000 0.490 163 T N -0.442 114.110 114.554 -0.003 0.000 2.904 163 T HA 0.642 4.992 4.350 0.000 0.000 0.290 163 T C 0.315 175.024 174.700 0.016 0.000 1.018 163 T CA 0.468 62.576 62.100 0.013 0.000 1.075 163 T CB 1.442 70.317 68.868 0.012 0.000 0.986 163 T HN 1.928 nan 8.240 nan 0.000 0.523 164 S N 1.503 117.231 115.700 0.047 0.000 2.240 164 S HA 0.167 4.637 4.470 0.000 0.000 0.281 164 S C -0.857 173.831 174.600 0.146 0.000 0.842 164 S CA -0.934 57.308 58.200 0.069 0.000 0.942 164 S CB 0.115 63.357 63.200 0.071 0.000 1.241 164 S HN 0.805 nan 8.310 nan 0.000 0.407 165 E N 3.220 123.507 120.200 0.145 0.000 2.314 165 E HA 0.679 5.029 4.350 0.000 0.000 0.262 165 E C -0.494 176.318 176.600 0.353 0.000 1.093 165 E CA -1.017 55.525 56.400 0.237 0.000 0.908 165 E CB 1.075 30.902 29.700 0.211 0.000 1.091 165 E HN 0.379 nan 8.360 nan 0.000 0.425 166 L N 0.816 122.239 121.223 0.333 0.000 2.381 166 L HA 0.449 4.789 4.340 0.000 0.000 0.274 166 L C -0.909 176.049 176.870 0.147 0.000 0.988 166 L CA -0.501 54.458 54.840 0.199 0.000 0.824 166 L CB 1.700 43.756 42.059 -0.005 0.000 1.263 166 L HN 0.630 nan 8.230 nan 0.000 0.410 167 R N 2.551 122.975 120.500 -0.127 0.000 2.637 167 R HA 0.746 5.087 4.340 0.000 0.000 0.291 167 R C -1.285 174.820 176.300 -0.325 0.000 0.963 167 R CA -0.415 55.474 56.100 -0.352 0.000 0.901 167 R CB 1.793 31.480 30.300 -1.021 0.000 1.160 167 R HN 0.726 nan 8.270 nan 0.000 0.457 168 T N 3.190 117.601 114.554 -0.238 0.000 2.833 168 T HA 0.263 4.613 4.350 0.000 0.000 0.297 168 T C -1.239 173.250 174.700 -0.351 0.000 1.015 168 T CA -0.729 61.183 62.100 -0.314 0.000 0.963 168 T CB 0.976 69.644 68.868 -0.333 0.000 0.955 168 T HN 0.449 nan 8.240 nan 0.000 0.449 169 D N 3.330 123.515 120.400 -0.359 0.000 2.193 169 D HA 0.500 5.140 4.640 0.000 0.000 0.244 169 D C -0.403 175.665 176.300 -0.387 0.000 1.064 169 D CA -0.290 53.531 54.000 -0.299 0.000 0.845 169 D CB 1.902 42.543 40.800 -0.266 0.000 1.148 169 D HN 0.353 nan 8.370 nan 0.000 0.464 170 L N 1.488 122.468 121.223 -0.404 0.000 2.401 170 L HA 0.576 4.916 4.340 0.000 0.000 0.266 170 L C -0.640 176.009 176.870 -0.368 0.000 0.991 170 L CA -1.046 53.461 54.840 -0.556 0.000 0.818 170 L CB 2.507 43.965 42.059 -1.002 0.000 1.321 170 L HN -0.028 nan 8.230 nan 0.000 0.413 171 V N 1.154 120.897 119.914 -0.285 0.000 2.638 171 V HA 0.296 4.416 4.120 0.000 0.000 0.306 171 V C -0.717 175.348 176.094 -0.049 0.000 1.052 171 V CA -0.695 61.432 62.300 -0.288 0.000 0.885 171 V CB 2.238 33.718 31.823 -0.573 0.000 0.999 171 V HN 0.889 nan 8.190 nan 0.000 0.424 172 D N 2.768 123.150 120.400 -0.030 0.000 2.469 172 D HA 0.237 4.877 4.640 0.000 0.000 0.278 172 D C 0.442 176.657 176.300 -0.143 0.000 1.231 172 D CA -0.397 53.603 54.000 -0.001 0.000 1.075 172 D CB 0.545 41.377 40.800 0.054 0.000 1.121 172 D HN 0.289 nan 8.370 nan 0.000 0.571 173 F N -1.012 119.021 119.950 0.138 0.000 2.732 173 F HA 0.201 4.728 4.527 0.000 0.000 0.303 173 F C 0.973 176.814 175.800 0.068 0.000 1.110 173 F CA 0.004 58.055 58.000 0.085 0.000 1.355 173 F CB 0.142 39.186 39.000 0.072 0.000 1.081 173 F HN 0.248 nan 8.300 nan 0.000 0.565 174 E N -0.407 119.891 120.200 0.162 0.000 2.736 174 E HA 0.065 4.415 4.350 0.000 0.000 0.208 174 E C -0.578 176.073 176.600 0.085 0.000 0.996 174 E CA -0.120 56.347 56.400 0.113 0.000 1.104 174 E CB -0.024 29.727 29.700 0.085 0.000 1.111 174 E HN 0.129 nan 8.360 nan 0.000 0.455 175 D N 1.873 122.315 120.400 0.069 0.000 2.733 175 D HA -0.162 4.478 4.640 0.000 0.000 0.232 175 D C -0.720 175.696 176.300 0.194 0.000 1.161 175 D CA 0.676 54.749 54.000 0.121 0.000 0.653 175 D CB -0.673 40.257 40.800 0.217 0.000 1.052 175 D HN 0.204 nan 8.370 nan 0.000 0.424 176 N N 0.439 119.180 118.700 0.068 0.000 2.444 176 N HA 0.208 4.949 4.740 0.000 0.000 0.271 176 N C -0.686 174.851 175.510 0.045 0.000 1.069 176 N CA 0.036 53.154 53.050 0.112 0.000 0.965 176 N CB 0.539 39.054 38.487 0.046 0.000 1.092 176 N HN 0.193 nan 8.380 nan 0.000 0.476 177 Y N 1.520 121.824 120.300 0.007 0.000 2.417 177 Y HA 0.223 4.774 4.550 0.000 0.000 0.336 177 Y C 0.705 176.626 175.900 0.035 0.000 0.961 177 Y CA -0.581 57.514 58.100 -0.009 0.000 1.215 177 Y CB 0.924 39.355 38.460 -0.048 0.000 1.120 177 Y HN 0.207 nan 8.280 nan 0.000 0.499 178 Q N 3.538 123.392 119.800 0.091 0.000 2.241 178 Q HA 0.656 4.996 4.340 0.000 0.000 0.262 178 Q C -1.116 174.956 176.000 0.120 0.000 1.014 178 Q CA -1.023 54.854 55.803 0.122 0.000 0.885 178 Q CB 2.701 31.449 28.738 0.015 0.000 1.311 178 Q HN 0.622 nan 8.270 nan 0.000 0.461 179 F N -1.934 117.899 119.950 -0.196 0.000 2.779 179 F HA 0.861 5.388 4.527 0.000 0.000 0.316 179 F C -2.100 173.571 175.800 -0.214 0.000 1.164 179 F CA -1.318 56.525 58.000 -0.261 0.000 0.924 179 F CB 0.948 39.825 39.000 -0.205 0.000 1.348 179 F HN 0.579 nan 8.300 nan 0.000 0.467 180 A N 1.824 124.386 122.820 -0.430 0.000 2.540 180 A HA 0.679 4.999 4.320 0.000 0.000 0.297 180 A C -1.841 175.548 177.584 -0.325 0.000 1.056 180 A CA -0.782 50.994 52.037 -0.435 0.000 0.700 180 A CB 1.834 20.854 19.000 0.033 0.000 1.280 180 A HN 1.024 nan 8.150 nan 0.000 0.398 181 K N 1.461 121.484 120.400 -0.628 0.000 2.375 181 K HA 0.756 5.076 4.320 0.000 0.000 0.249 181 K C -1.973 174.244 176.600 -0.639 0.000 0.942 181 K CA -0.503 55.565 56.287 -0.365 0.000 0.806 181 K CB 1.485 33.894 32.500 -0.151 0.000 1.227 181 K HN 0.684 nan 8.250 nan 0.000 0.430 182 Y N 1.209 121.481 120.300 -0.047 0.000 2.477 182 Y HA 0.327 4.877 4.550 0.000 0.000 0.347 182 Y C 0.931 176.878 175.900 0.077 0.000 0.981 182 Y CA -0.902 57.217 58.100 0.031 0.000 1.033 182 Y CB 1.993 40.531 38.460 0.130 0.000 1.245 182 Y HN 0.607 nan 8.280 nan 0.000 0.455 183 R N 1.010 121.629 120.500 0.199 0.000 2.235 183 R HA 0.025 4.365 4.340 0.000 0.000 0.213 183 R C -0.336 176.060 176.300 0.160 0.000 1.059 183 R CA 1.009 57.196 56.100 0.146 0.000 0.997 183 R CB 0.181 30.538 30.300 0.095 0.000 0.884 183 R HN 0.712 nan 8.270 nan 0.000 0.462 184 S N -1.859 113.961 115.700 0.199 0.000 2.596 184 S HA 0.527 4.997 4.470 0.000 0.000 0.270 184 S C -1.209 173.534 174.600 0.238 0.000 1.155 184 S CA -1.012 57.296 58.200 0.180 0.000 0.827 184 S CB 1.847 65.108 63.200 0.101 0.000 1.130 184 S HN 0.146 nan 8.310 nan 0.000 0.467 185 F N 0.761 120.719 119.950 0.014 0.000 2.623 185 F HA 0.745 5.272 4.527 0.000 0.000 0.323 185 F C -1.294 174.460 175.800 -0.077 0.000 1.158 185 F CA -0.259 57.712 58.000 -0.049 0.000 1.030 185 F CB 1.398 40.391 39.000 -0.012 0.000 1.280 185 F HN 0.978 nan 8.300 nan 0.000 0.474 186 K N 5.634 125.544 120.400 -0.818 0.000 2.542 186 K HA 0.699 5.019 4.320 0.000 0.000 0.259 186 K C -2.038 174.165 176.600 -0.660 0.000 0.932 186 K CA -0.863 55.076 56.287 -0.580 0.000 0.820 186 K CB 2.388 34.734 32.500 -0.257 0.000 1.345 186 K HN 0.668 nan 8.250 nan 0.000 0.432 187 V N 0.849 120.525 119.914 -0.396 0.000 2.540 187 V HA 0.856 4.976 4.120 0.000 0.000 0.302 187 V C -0.088 176.101 176.094 0.160 0.000 1.035 187 V CA -0.526 61.691 62.300 -0.137 0.000 0.873 187 V CB 1.170 32.987 31.823 -0.010 0.000 0.992 187 V HN 0.923 nan 8.190 nan 0.000 0.428 188 A N 4.192 127.078 122.820 0.110 0.000 2.346 188 A HA 0.509 4.829 4.320 0.000 0.000 0.255 188 A C 0.434 177.891 177.584 -0.212 0.000 1.113 188 A CA 0.297 52.359 52.037 0.042 0.000 0.798 188 A CB -0.077 18.921 19.000 -0.003 0.000 1.073 188 A HN 1.242 nan 8.150 nan 0.000 0.502 189 D N -0.799 119.245 120.400 -0.594 0.000 2.393 189 D HA -0.001 4.639 4.640 0.000 0.000 0.246 189 D C 0.823 176.789 176.300 -0.556 0.000 1.275 189 D CA 0.122 53.717 54.000 -0.675 0.000 0.979 189 D CB 0.132 40.594 40.800 -0.563 0.000 1.101 189 D HN 0.684 nan 8.370 nan 0.000 0.505 190 E N -0.575 119.253 120.200 -0.621 0.000 2.110 190 E HA -0.196 4.154 4.350 0.000 0.000 0.193 190 E C 1.983 178.403 176.600 -0.300 0.000 0.988 190 E CA 1.074 57.027 56.400 -0.745 0.000 0.804 190 E CB -0.263 29.276 29.700 -0.269 0.000 0.745 190 E HN 0.536 nan 8.360 nan 0.000 0.458 191 A N 1.453 124.157 122.820 -0.192 0.000 1.917 191 A HA -0.191 4.129 4.320 0.000 0.000 0.219 191 A C 1.663 179.188 177.584 -0.098 0.000 1.182 191 A CA 1.623 53.595 52.037 -0.108 0.000 0.633 191 A CB -0.326 18.626 19.000 -0.080 0.000 0.819 191 A HN 0.246 nan 8.150 nan 0.000 0.448 192 E N -0.155 119.972 120.200 -0.121 0.000 2.368 192 E HA 0.126 4.476 4.350 0.000 0.000 0.188 192 E C -0.552 176.038 176.600 -0.016 0.000 1.061 192 E CA -0.118 56.247 56.400 -0.058 0.000 0.933 192 E CB -0.277 29.395 29.700 -0.047 0.000 1.091 192 E HN 0.590 nan 8.360 nan 0.000 0.458 193 K N 0.568 120.944 120.400 -0.041 0.000 3.311 193 K HA -0.233 4.087 4.320 0.000 0.000 0.270 193 K C -0.825 175.931 176.600 0.260 0.000 0.927 193 K CA 0.239 56.602 56.287 0.127 0.000 0.706 193 K CB -1.904 30.723 32.500 0.211 0.000 1.418 193 K HN 0.258 nan 8.250 nan 0.000 0.459 194 Y N -2.333 118.094 120.300 0.212 0.000 3.515 194 Y HA -0.362 4.188 4.550 0.000 0.000 0.214 194 Y C 1.052 177.152 175.900 0.334 0.000 1.166 194 Y CA 0.903 59.114 58.100 0.186 0.000 1.435 194 Y CB -2.009 36.498 38.460 0.079 0.000 1.414 194 Y HN 0.578 nan 8.280 nan 0.000 0.608 195 N N 1.207 120.091 118.700 0.306 0.000 2.356 195 N HA 0.035 4.775 4.740 0.000 0.000 0.252 195 N C -0.258 175.289 175.510 0.062 0.000 1.241 195 N CA 0.059 53.246 53.050 0.228 0.000 0.861 195 N CB 0.631 39.184 38.487 0.110 0.000 1.075 195 N HN 0.468 nan 8.380 nan 0.000 0.461 196 L N 4.463 125.621 121.223 -0.109 0.000 2.265 196 L HA 0.367 4.707 4.340 0.000 0.000 0.289 196 L C -1.048 175.639 176.870 -0.305 0.000 1.033 196 L CA -0.623 53.931 54.840 -0.477 0.000 0.814 196 L CB 1.204 42.616 42.059 -1.079 0.000 1.203 196 L HN 0.253 nan 8.230 nan 0.000 0.423 197 V N 6.585 126.315 119.914 -0.306 0.000 2.333 197 V HA 0.427 4.547 4.120 0.000 0.000 0.274 197 V C -0.322 175.654 176.094 -0.197 0.000 1.028 197 V CA -0.453 61.732 62.300 -0.192 0.000 0.851 197 V CB 1.089 32.828 31.823 -0.140 0.000 1.000 197 V HN 0.648 nan 8.190 nan 0.000 0.456 198 L N 5.119 126.279 121.223 -0.104 0.000 2.349 198 L HA 0.875 5.215 4.340 0.000 0.000 0.278 198 L C 0.639 177.549 176.870 0.068 0.000 0.996 198 L CA 0.308 55.132 54.840 -0.027 0.000 0.825 198 L CB 1.552 43.576 42.059 -0.059 0.000 1.243 198 L HN 0.664 nan 8.230 nan 0.000 0.412 199 G N 2.933 111.808 108.800 0.126 0.000 2.570 199 G HA2 0.468 4.428 3.960 0.000 0.000 0.276 199 G HA3 0.468 4.428 3.960 0.000 0.000 0.276 199 G C -0.348 174.705 174.900 0.254 0.000 1.346 199 G CA -0.278 44.918 45.100 0.159 0.000 1.034 199 G HN 1.051 nan 8.290 nan 0.000 0.512 200 A N -0.812 122.134 122.820 0.210 0.000 2.584 200 A HA 0.242 4.562 4.320 0.000 0.000 0.239 200 A C 0.092 177.832 177.584 0.261 0.000 1.043 200 A CA -0.228 51.943 52.037 0.223 0.000 0.756 200 A CB -0.375 18.709 19.000 0.139 0.000 0.963 200 A HN 0.825 nan 8.150 nan 0.000 0.511 201 F N 4.320 124.344 119.950 0.123 0.000 2.504 201 F HA 0.172 4.699 4.527 0.000 0.000 0.365 201 F C 1.120 176.840 175.800 -0.133 0.000 1.140 201 F CA 0.254 58.152 58.000 -0.171 0.000 1.077 201 F CB 0.255 39.180 39.000 -0.125 0.000 1.106 201 F HN 0.314 nan 8.300 nan 0.000 0.578 202 V N 4.317 123.927 119.914 -0.506 0.000 2.379 202 V HA -0.092 4.028 4.120 0.000 0.000 0.245 202 V C 0.118 175.969 176.094 -0.405 0.000 1.044 202 V CA 1.936 64.054 62.300 -0.304 0.000 1.036 202 V CB -1.064 30.640 31.823 -0.197 0.000 0.664 202 V HN 0.893 nan 8.190 nan 0.000 0.453 203 E N -2.436 117.187 120.200 -0.963 0.000 2.338 203 E HA 0.488 4.838 4.350 0.000 0.000 0.277 203 E C -0.591 175.490 176.600 -0.865 0.000 1.213 203 E CA -0.313 55.701 56.400 -0.643 0.000 0.946 203 E CB 0.471 30.063 29.700 -0.180 0.000 1.223 203 E HN 0.520 nan 8.360 nan 0.000 0.412 204 G N 0.040 108.529 108.800 -0.518 0.000 2.308 204 G HA2 0.330 4.290 3.960 0.000 0.000 0.288 204 G HA3 0.330 4.290 3.960 0.000 0.000 0.288 204 G C 0.250 174.780 174.900 -0.617 0.000 1.722 204 G CA -0.147 44.263 45.100 -1.150 0.000 0.924 204 G HN 1.215 nan 8.290 nan 0.000 0.732 205 S N -0.050 115.208 115.700 -0.737 0.000 2.493 205 S HA 0.092 4.562 4.470 0.000 0.000 0.243 205 S C 2.124 176.687 174.600 -0.061 0.000 0.991 205 S CA 1.910 60.040 58.200 -0.116 0.000 0.957 205 S CB 0.146 63.450 63.200 0.173 0.000 0.756 205 S HN 1.896 nan 8.310 nan 0.000 0.521 206 A N 0.865 123.602 122.820 -0.137 0.000 2.195 206 A HA 0.600 4.920 4.320 0.000 0.000 0.210 206 A C 1.316 179.089 177.584 0.315 0.000 1.165 206 A CA 0.355 52.396 52.037 0.006 0.000 0.806 206 A CB -0.828 17.981 19.000 -0.318 0.000 0.847 206 A HN 1.647 nan 8.150 nan 0.000 0.482 207 G N -0.427 108.536 108.800 0.271 0.000 2.733 207 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 207 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 207 G C -0.868 174.174 174.900 0.237 0.000 1.373 207 G CA -0.133 45.048 45.100 0.136 0.000 0.838 207 G HN 0.313 nan 8.290 nan 0.000 0.588 208 D N -0.032 120.174 120.400 -0.324 0.000 2.339 208 D HA 0.512 5.152 4.640 0.000 0.000 0.256 208 D C 0.683 176.920 176.300 -0.106 0.000 1.214 208 D CA 0.314 54.253 54.000 -0.102 0.000 0.877 208 D CB 0.637 41.225 40.800 -0.352 0.000 1.111 208 D HN 0.343 nan 8.370 nan 0.000 0.478 209 S N 3.613 119.123 115.700 -0.316 0.000 2.668 209 S HA 0.175 4.645 4.470 0.000 0.000 0.244 209 S C 0.484 174.765 174.600 -0.531 0.000 1.140 209 S CA -0.435 57.275 58.200 -0.816 0.000 1.134 209 S CB 0.479 62.567 63.200 -1.854 0.000 0.954 209 S HN 0.437 nan 8.310 nan 0.000 0.490 210 L N 0.013 121.247 121.223 0.018 0.000 2.860 210 L HA 0.290 4.630 4.340 0.000 0.000 0.251 210 L C 1.974 178.994 176.870 0.251 0.000 1.041 210 L CA 1.163 56.086 54.840 0.139 0.000 0.985 210 L CB -0.589 41.452 42.059 -0.030 0.000 1.656 210 L HN 0.203 nan 8.230 nan 0.000 0.526 211 T N 0.134 114.860 114.554 0.287 0.000 2.759 211 T HA -0.233 4.117 4.350 0.000 0.000 0.269 211 T C 1.613 176.452 174.700 0.231 0.000 1.042 211 T CA 2.138 64.386 62.100 0.248 0.000 1.140 211 T CB -0.494 68.532 68.868 0.262 0.000 0.864 211 T HN 0.319 nan 8.240 nan 0.000 0.455 212 F N 1.423 121.444 119.950 0.119 0.000 2.287 212 F HA -0.193 4.334 4.527 0.000 0.000 0.301 212 F C 1.928 177.722 175.800 -0.010 0.000 1.069 212 F CA 1.365 59.395 58.000 0.050 0.000 1.372 212 F CB -0.193 38.833 39.000 0.044 0.000 1.056 212 F HN 0.374 nan 8.300 nan 0.000 0.523 213 H N -1.094 118.122 119.070 0.244 0.000 2.594 213 H HA 0.140 4.696 4.556 0.000 0.000 0.279 213 H C 0.196 175.559 175.328 0.057 0.000 1.042 213 H CA -0.197 55.983 56.048 0.221 0.000 1.177 213 H CB -0.283 29.707 29.762 0.381 0.000 1.524 213 H HN 0.206 nan 8.280 nan 0.000 0.537 214 N N 1.551 120.300 118.700 0.081 0.000 2.416 214 N HA -0.120 4.621 4.740 0.000 0.000 0.246 214 N C 0.679 176.180 175.510 -0.015 0.000 1.260 214 N CA 0.363 53.410 53.050 -0.004 0.000 0.897 214 N CB 0.358 38.845 38.487 0.001 0.000 1.110 214 N HN 0.030 nan 8.380 nan 0.000 0.439 215 N N -0.025 118.656 118.700 -0.031 0.000 2.741 215 N HA -0.186 4.554 4.740 0.000 0.000 0.250 215 N C -1.581 173.956 175.510 0.046 0.000 1.115 215 N CA 0.704 53.752 53.050 -0.004 0.000 0.724 215 N CB -0.756 37.724 38.487 -0.011 0.000 1.090 215 N HN 0.567 nan 8.380 nan 0.000 0.558 216 Q N -0.262 119.597 119.800 0.099 0.000 2.342 216 Q HA 0.498 4.838 4.340 0.000 0.000 0.267 216 Q C -0.181 176.032 176.000 0.356 0.000 1.038 216 Q CA -0.413 55.513 55.803 0.206 0.000 0.832 216 Q CB 1.837 30.732 28.738 0.261 0.000 1.323 216 Q HN 0.194 nan 8.270 nan 0.000 0.448 217 S N 1.056 116.952 115.700 0.326 0.000 2.614 217 S HA 0.405 4.875 4.470 0.000 0.000 0.265 217 S C -0.431 174.447 174.600 0.463 0.000 1.303 217 S CA -0.400 58.039 58.200 0.398 0.000 1.000 217 S CB 0.320 63.687 63.200 0.278 0.000 0.935 217 S HN 0.437 nan 8.310 nan 0.000 0.551 218 F N 1.576 121.713 119.950 0.311 0.000 2.384 218 F HA 0.451 4.978 4.527 0.000 0.000 0.338 218 F C 0.253 176.207 175.800 0.257 0.000 1.103 218 F CA 0.065 58.059 58.000 -0.011 0.000 1.157 218 F CB 0.805 39.731 39.000 -0.123 0.000 1.167 218 F HN 0.375 nan 8.300 nan 0.000 0.529 219 S N 2.404 117.992 115.700 -0.186 0.000 2.536 219 S HA 0.594 5.064 4.470 0.000 0.000 0.287 219 S C -0.495 174.102 174.600 -0.005 0.000 1.101 219 S CA -0.754 57.540 58.200 0.158 0.000 0.950 219 S CB 1.839 65.178 63.200 0.231 0.000 1.056 219 S HN 0.785 nan 8.310 nan 0.000 0.481 220 T N -1.181 113.516 114.554 0.238 0.000 2.927 220 T HA 0.447 4.797 4.350 0.000 0.000 0.286 220 T C 1.189 175.952 174.700 0.104 0.000 1.040 220 T CA -1.047 61.123 62.100 0.115 0.000 1.010 220 T CB 0.946 69.954 68.868 0.233 0.000 1.177 220 T HN 0.591 nan 8.240 nan 0.000 0.546 221 K N 0.686 121.090 120.400 0.006 0.000 2.113 221 K HA -0.194 4.126 4.320 0.000 0.000 0.208 221 K C 1.228 177.836 176.600 0.013 0.000 1.047 221 K CA 2.144 58.419 56.287 -0.020 0.000 0.928 221 K CB -0.562 31.793 32.500 -0.242 0.000 0.716 221 K HN 0.775 nan 8.250 nan 0.000 0.446 222 D N 0.049 120.468 120.400 0.033 0.000 2.349 222 D HA -0.062 4.578 4.640 0.000 0.000 0.214 222 D C 0.040 176.354 176.300 0.023 0.000 1.063 222 D CA 0.096 54.116 54.000 0.034 0.000 0.847 222 D CB 0.265 41.089 40.800 0.040 0.000 0.933 222 D HN 0.307 nan 8.370 nan 0.000 0.513 223 Q N 0.845 120.675 119.800 0.050 0.000 2.337 223 Q HA 0.152 4.493 4.340 0.000 0.000 0.260 223 Q C -1.846 174.157 176.000 0.005 0.000 0.982 223 Q CA -0.599 55.163 55.803 -0.069 0.000 0.734 223 Q CB 1.520 30.045 28.738 -0.355 0.000 1.272 223 Q HN -0.087 nan 8.270 nan 0.000 0.461 224 D N 3.047 123.443 120.400 -0.007 0.000 2.396 224 D HA 0.174 4.814 4.640 0.000 0.000 0.225 224 D C -0.429 175.893 176.300 0.036 0.000 1.121 224 D CA -0.089 53.935 54.000 0.040 0.000 0.853 224 D CB 0.678 41.496 40.800 0.030 0.000 1.043 224 D HN 0.477 nan 8.370 nan 0.000 0.500 225 N N 3.151 121.904 118.700 0.088 0.000 2.291 225 N HA 0.079 4.819 4.740 0.000 0.000 0.244 225 N C -0.562 175.029 175.510 0.134 0.000 1.216 225 N CA -0.340 52.764 53.050 0.091 0.000 0.879 225 N CB 0.638 39.193 38.487 0.114 0.000 1.167 225 N HN 0.518 nan 8.380 nan 0.000 0.515 226 D N -0.558 119.928 120.400 0.144 0.000 2.451 226 D HA 0.179 4.820 4.640 0.000 0.000 0.259 226 D C 0.692 177.061 176.300 0.114 0.000 1.201 226 D CA -0.501 53.602 54.000 0.171 0.000 1.028 226 D CB 0.951 41.879 40.800 0.214 0.000 1.095 226 D HN -0.094 nan 8.370 nan 0.000 0.539 227 L N -0.325 120.963 121.223 0.109 0.000 2.978 227 L HA 0.287 4.627 4.340 0.000 0.000 0.239 227 L C 0.285 177.196 176.870 0.069 0.000 1.293 227 L CA -0.288 54.593 54.840 0.068 0.000 1.085 227 L CB -0.885 41.198 42.059 0.041 0.000 1.432 227 L HN 0.391 nan 8.230 nan 0.000 0.512 228 N N 0.395 119.142 118.700 0.078 0.000 2.461 228 N HA 0.067 4.807 4.740 0.000 0.000 0.284 228 N C 1.080 176.623 175.510 0.054 0.000 1.049 228 N CA -0.019 53.075 53.050 0.073 0.000 0.889 228 N CB 1.882 40.428 38.487 0.098 0.000 1.365 228 N HN 0.142 nan 8.380 nan 0.000 0.499 229 T N -0.166 114.413 114.554 0.042 0.000 2.946 229 T HA -0.055 4.295 4.350 0.000 0.000 0.270 229 T C 0.995 175.709 174.700 0.024 0.000 1.129 229 T CA 0.964 63.082 62.100 0.029 0.000 1.103 229 T CB -0.082 68.800 68.868 0.023 0.000 0.839 229 T HN 0.474 nan 8.240 nan 0.000 0.544 230 G N 0.295 109.113 108.800 0.031 0.000 3.075 230 G HA2 0.507 4.467 3.960 0.000 0.000 0.253 230 G HA3 0.507 4.467 3.960 0.000 0.000 0.253 230 G C -1.130 173.783 174.900 0.022 0.000 1.353 230 G CA -1.260 43.851 45.100 0.019 0.000 1.051 230 G HN 0.359 nan 8.290 nan 0.000 0.553 231 N N -0.663 118.040 118.700 0.005 0.000 2.558 231 N HA 0.206 4.946 4.740 0.000 0.000 0.233 231 N C 1.177 176.669 175.510 -0.030 0.000 1.038 231 N CA -0.664 52.388 53.050 0.003 0.000 0.934 231 N CB 0.453 38.946 38.487 0.010 0.000 1.175 231 N HN 0.319 nan 8.380 nan 0.000 0.512 232 c N 2.313 120.881 118.600 -0.055 0.000 2.403 232 c HA -0.181 4.389 4.570 0.000 0.000 0.277 232 c C 2.628 176.511 174.090 -0.344 0.000 1.248 232 c CA 1.321 57.541 56.329 -0.181 0.000 1.762 232 c CB -1.249 41.025 42.510 -0.395 0.000 2.014 232 c HN 0.911 nan 8.230 nan 0.000 0.486 233 A N -0.446 122.226 122.820 -0.246 0.000 1.969 233 A HA -0.039 4.282 4.320 0.000 0.000 0.218 233 A C 2.260 179.935 177.584 0.151 0.000 1.169 233 A CA 1.770 53.814 52.037 0.011 0.000 0.635 233 A CB -0.500 18.613 19.000 0.189 0.000 0.810 233 A HN 0.380 nan 8.150 nan 0.000 0.445 234 V N -0.218 119.749 119.914 0.089 0.000 2.407 234 V HA -0.219 3.901 4.120 0.000 0.000 0.245 234 V C 2.549 178.588 176.094 -0.092 0.000 1.041 234 V CA 1.979 64.340 62.300 0.102 0.000 1.040 234 V CB -0.555 31.312 31.823 0.074 0.000 0.671 234 V HN 0.567 nan 8.190 nan 0.000 0.455 235 M N -1.383 118.093 119.600 -0.208 0.000 2.296 235 M HA -0.029 4.451 4.480 0.000 0.000 0.265 235 M C 1.081 176.888 176.300 -0.821 0.000 1.064 235 M CA 1.902 56.889 55.300 -0.522 0.000 1.109 235 M CB -0.029 32.179 32.600 -0.655 0.000 1.396 235 M HN 0.336 nan 8.290 nan 0.000 0.430 236 F N -0.549 119.338 119.950 -0.104 0.000 2.772 236 F HA 0.226 4.753 4.527 0.000 0.000 0.316 236 F C 0.239 175.992 175.800 -0.079 0.000 1.114 236 F CA -0.584 57.362 58.000 -0.090 0.000 1.191 236 F CB 0.183 39.153 39.000 -0.051 0.000 1.065 236 F HN 0.037 nan 8.300 nan 0.000 0.534 237 Q N 0.539 120.344 119.800 0.008 0.000 2.439 237 Q HA -0.173 4.167 4.340 0.000 0.000 0.325 237 Q C 0.420 176.510 176.000 0.150 0.000 1.372 237 Q CA 0.807 56.547 55.803 -0.104 0.000 0.909 237 Q CB -1.865 26.689 28.738 -0.306 0.000 1.167 237 Q HN 0.647 nan 8.270 nan 0.000 0.418 238 G N -0.890 108.114 108.800 0.340 0.000 3.003 238 G HA2 0.895 4.855 3.960 0.000 0.000 0.243 238 G HA3 0.895 4.855 3.960 0.000 0.000 0.243 238 G C -1.659 173.398 174.900 0.261 0.000 1.176 238 G CA -0.049 45.235 45.100 0.307 0.000 0.812 238 G HN 0.754 nan 8.290 nan 0.000 0.584 239 A N -1.348 121.475 122.820 0.005 0.000 2.547 239 A HA 0.669 4.989 4.320 0.000 0.000 0.298 239 A C -1.707 175.384 177.584 -0.823 0.000 1.062 239 A CA -0.278 51.479 52.037 -0.467 0.000 0.748 239 A CB 0.673 19.086 19.000 -0.977 0.000 1.288 239 A HN 1.333 nan 8.150 nan 0.000 0.396 240 W N 2.366 122.596 121.300 -1.783 0.000 2.986 240 W HA 0.288 4.948 4.660 0.000 0.000 0.345 240 W C -1.339 174.336 176.519 -1.406 0.000 1.191 240 W CA -0.739 55.578 57.345 -1.713 0.000 1.170 240 W CB 0.707 29.258 29.460 -1.516 0.000 1.438 240 W HN 0.776 nan 8.180 nan 0.000 0.567 241 W N 4.344 125.204 121.300 -0.733 0.000 1.319 241 W HA 0.083 4.743 4.660 0.000 0.000 0.506 241 W C -0.430 176.241 176.519 0.254 0.000 0.626 241 W CA -0.039 57.202 57.345 -0.174 0.000 2.268 241 W CB -1.379 28.009 29.460 -0.119 0.000 1.536 241 W HN 0.044 nan 8.180 nan 0.000 0.199 242 Y N 1.556 122.113 120.300 0.429 0.000 2.457 242 Y HA -0.031 4.519 4.550 0.000 0.000 0.341 242 Y C 1.400 177.483 175.900 0.304 0.000 1.240 242 Y CA 0.401 58.773 58.100 0.454 0.000 1.437 242 Y CB 0.799 39.428 38.460 0.282 0.000 1.328 242 Y HN 0.169 nan 8.280 nan 0.000 0.588 243 K N 0.650 121.302 120.400 0.420 0.000 2.572 243 K HA 0.217 4.537 4.320 0.000 0.000 0.234 243 K C 0.116 176.824 176.600 0.180 0.000 1.374 243 K CA 0.233 56.628 56.287 0.180 0.000 0.771 243 K CB 0.447 32.909 32.500 -0.063 0.000 1.738 243 K HN 0.687 nan 8.250 nan 0.000 0.388 244 N N -0.358 118.469 118.700 0.210 0.000 2.527 244 N HA 0.170 4.910 4.740 0.000 0.000 0.279 244 N C -0.541 175.079 175.510 0.184 0.000 1.571 244 N CA -0.322 52.831 53.050 0.173 0.000 0.858 244 N CB 0.737 39.292 38.487 0.114 0.000 1.422 244 N HN 0.283 nan 8.380 nan 0.000 0.491 245 c N -0.291 118.392 118.600 0.137 0.000 2.426 245 c HA 0.289 4.859 4.570 0.000 0.000 0.318 245 c C 0.466 174.792 174.090 0.393 0.000 1.451 245 c CA 0.242 56.682 56.329 0.185 0.000 2.090 245 c CB -0.277 42.258 42.510 0.043 0.000 2.151 245 c HN 0.631 nan 8.230 nan 0.000 0.608 246 H N -2.089 117.037 119.070 0.093 0.000 2.948 246 H HA 0.276 4.832 4.556 0.000 0.000 0.315 246 H C -0.727 174.575 175.328 -0.044 0.000 1.360 246 H CA 0.129 56.349 56.048 0.286 0.000 1.125 246 H CB 1.316 31.292 29.762 0.355 0.000 1.844 246 H HN -0.092 nan 8.280 nan 0.000 0.529 247 T N 0.446 115.147 114.554 0.245 0.000 3.080 247 T HA 0.200 4.551 4.350 0.000 0.000 0.280 247 T C -0.591 174.083 174.700 -0.045 0.000 0.926 247 T CA 0.596 62.588 62.100 -0.180 0.000 0.883 247 T CB -0.181 68.316 68.868 -0.619 0.000 1.194 247 T HN 0.774 nan 8.240 nan 0.000 0.541 248 S N 1.093 116.874 115.700 0.134 0.000 2.540 248 S HA 0.704 5.174 4.470 0.000 0.000 0.275 248 S C -1.039 173.053 174.600 -0.846 0.000 1.123 248 S CA -0.783 57.255 58.200 -0.271 0.000 0.907 248 S CB 1.792 64.747 63.200 -0.408 0.000 1.081 248 S HN 0.025 nan 8.310 nan 0.000 0.476 249 N N 1.503 119.659 118.700 -0.906 0.000 2.636 249 N HA 0.261 5.001 4.740 0.000 0.000 0.287 249 N C -0.129 174.893 175.510 -0.813 0.000 1.817 249 N CA -0.327 52.014 53.050 -1.182 0.000 0.842 249 N CB 0.121 38.020 38.487 -0.980 0.000 1.353 249 N HN 0.498 nan 8.380 nan 0.000 0.500 250 L N 0.135 120.749 121.223 -1.016 0.000 2.456 250 L HA 0.152 4.492 4.340 0.000 0.000 0.224 250 L C 0.934 177.720 176.870 -0.139 0.000 1.148 250 L CA 0.985 55.620 54.840 -0.342 0.000 0.825 250 L CB -0.478 41.573 42.059 -0.014 0.000 0.937 250 L HN 0.312 nan 8.230 nan 0.000 0.450 251 N N -0.589 118.040 118.700 -0.119 0.000 2.251 251 N HA 0.138 4.878 4.740 0.000 0.000 0.217 251 N C 0.869 176.446 175.510 0.111 0.000 1.124 251 N CA 0.291 53.421 53.050 0.132 0.000 0.843 251 N CB 0.471 39.187 38.487 0.381 0.000 1.024 251 N HN 0.209 nan 8.380 nan 0.000 0.501 252 G N 0.071 108.849 108.800 -0.038 0.000 2.553 252 G HA2 0.192 4.152 3.960 0.000 0.000 0.278 252 G HA3 0.192 4.152 3.960 0.000 0.000 0.278 252 G C 0.243 175.161 174.900 0.030 0.000 1.349 252 G CA -0.529 44.571 45.100 -0.000 0.000 1.037 252 G HN 0.096 nan 8.290 nan 0.000 0.508 253 R N -0.915 119.582 120.500 -0.004 0.000 2.491 253 R HA 0.013 4.353 4.340 0.000 0.000 0.283 253 R C -0.894 175.421 176.300 0.025 0.000 1.072 253 R CA -0.307 55.806 56.100 0.022 0.000 1.048 253 R CB 0.705 30.978 30.300 -0.045 0.000 0.983 253 R HN 0.521 nan 8.270 nan 0.000 0.450 254 Y N 3.740 124.036 120.300 -0.008 0.000 2.517 254 Y HA 0.010 4.560 4.550 0.000 0.000 0.341 254 Y C 0.980 176.884 175.900 0.006 0.000 1.247 254 Y CA 0.219 58.325 58.100 0.009 0.000 1.774 254 Y CB -0.244 38.240 38.460 0.039 0.000 1.641 254 Y HN 0.521 nan 8.280 nan 0.000 0.457 255 L N 3.820 124.968 121.223 -0.125 0.000 2.591 255 L HA 0.105 4.446 4.340 0.000 0.000 0.228 255 L C 0.587 177.382 176.870 -0.126 0.000 1.133 255 L CA 0.143 54.924 54.840 -0.097 0.000 0.880 255 L CB -0.196 41.758 42.059 -0.175 0.000 1.033 255 L HN 0.501 nan 8.230 nan 0.000 0.450 256 R N 0.601 120.963 120.500 -0.231 0.000 3.125 256 R HA -0.143 4.197 4.340 0.000 0.000 0.258 256 R C 0.611 176.536 176.300 -0.627 0.000 0.968 256 R CA 0.272 56.133 56.100 -0.398 0.000 0.656 256 R CB -2.282 27.827 30.300 -0.317 0.000 1.251 256 R HN 0.605 nan 8.270 nan 0.000 0.428 257 G N -0.622 107.841 108.800 -0.562 0.000 2.503 257 G HA2 -0.308 3.652 3.960 0.000 0.000 0.235 257 G HA3 -0.308 3.652 3.960 0.000 0.000 0.235 257 G C -0.231 174.195 174.900 -0.790 0.000 1.179 257 G CA -0.149 44.386 45.100 -0.942 0.000 0.944 257 G HN 0.313 nan 8.290 nan 0.000 0.580 258 T N 2.094 116.436 114.554 -0.354 0.000 2.834 258 T HA 0.552 4.902 4.350 0.000 0.000 0.298 258 T C 0.111 174.726 174.700 -0.142 0.000 0.966 258 T CA 1.211 63.213 62.100 -0.164 0.000 1.141 258 T CB 0.514 69.383 68.868 0.001 0.000 0.905 258 T HN 1.079 nan 8.240 nan 0.000 0.535 259 H N -0.541 118.499 119.070 -0.050 0.000 2.717 259 H HA 0.663 5.220 4.556 0.000 0.000 0.366 259 H C 1.024 176.366 175.328 0.024 0.000 1.132 259 H CA -1.041 54.988 56.048 -0.032 0.000 1.180 259 H CB 1.006 30.738 29.762 -0.050 0.000 1.678 259 H HN 0.472 nan 8.280 nan 0.000 0.537 260 G N 1.297 110.191 108.800 0.158 0.000 2.394 260 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 260 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 260 G C 0.326 175.349 174.900 0.206 0.000 1.165 260 G CA 0.393 45.571 45.100 0.130 0.000 0.784 260 G HN 0.887 nan 8.290 nan 0.000 0.535 261 S N -0.183 115.649 115.700 0.221 0.000 2.559 261 S HA 0.204 4.674 4.470 0.000 0.000 0.282 261 S C -0.342 174.475 174.600 0.361 0.000 1.336 261 S CA -0.637 57.684 58.200 0.202 0.000 1.037 261 S CB 0.717 63.952 63.200 0.059 0.000 0.853 261 S HN 0.184 nan 8.310 nan 0.000 0.523 262 F N 2.745 122.770 119.950 0.126 0.000 2.404 262 F HA 0.503 5.030 4.527 0.000 0.000 0.358 262 F C 1.024 177.000 175.800 0.293 0.000 1.120 262 F CA -0.677 57.427 58.000 0.173 0.000 1.144 262 F CB -0.215 38.836 39.000 0.085 0.000 1.133 262 F HN 1.153 nan 8.300 nan 0.000 0.495 263 A N 4.426 127.164 122.820 -0.137 0.000 2.799 263 A HA -0.330 3.990 4.320 0.000 0.000 0.287 263 A C 0.799 178.541 177.584 0.263 0.000 1.484 263 A CA 1.380 53.366 52.037 -0.085 0.000 0.813 263 A CB -2.588 15.842 19.000 -0.951 0.000 1.009 263 A HN 0.945 nan 8.150 nan 0.000 0.545 264 N N -0.458 118.310 118.700 0.113 0.000 2.235 264 N HA 0.362 5.102 4.740 0.000 0.000 0.231 264 N C 0.532 175.952 175.510 -0.150 0.000 1.177 264 N CA 0.764 53.827 53.050 0.021 0.000 0.874 264 N CB -0.245 38.207 38.487 -0.058 0.000 1.097 264 N HN 0.751 nan 8.380 nan 0.000 0.518 265 G N 0.197 108.885 108.800 -0.186 0.000 2.642 265 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 265 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 265 G C -0.232 174.644 174.900 -0.039 0.000 1.345 265 G CA -0.924 44.068 45.100 -0.180 0.000 1.043 265 G HN 0.199 nan 8.290 nan 0.000 0.528 266 I N 2.242 122.800 120.570 -0.021 0.000 2.455 266 I HA 0.061 4.231 4.170 0.000 0.000 0.303 266 I C -0.483 175.742 176.117 0.180 0.000 1.180 266 I CA -0.155 61.152 61.300 0.011 0.000 1.469 266 I CB -0.788 37.204 38.000 -0.014 0.000 1.480 266 I HN 0.129 nan 8.210 nan 0.000 0.669 267 N N 5.905 124.680 118.700 0.125 0.000 2.361 267 N HA 0.362 5.102 4.740 0.000 0.000 0.302 267 N C -1.293 174.378 175.510 0.268 0.000 1.074 267 N CA -0.492 52.703 53.050 0.242 0.000 0.850 267 N CB 2.522 41.148 38.487 0.233 0.000 1.228 267 N HN 0.523 nan 8.380 nan 0.000 0.491 268 W N 3.538 124.920 121.300 0.137 0.000 2.543 268 W HA 0.222 4.882 4.660 0.000 0.000 0.318 268 W C 0.779 177.274 176.519 -0.040 0.000 1.002 268 W CA -0.599 56.776 57.345 0.050 0.000 1.302 268 W CB 1.260 30.780 29.460 0.100 0.000 1.299 268 W HN 0.647 nan 8.180 nan 0.000 0.424 269 K N 1.895 122.105 120.400 -0.317 0.000 2.032 269 K HA -0.198 4.122 4.320 0.000 0.000 0.209 269 K C 1.853 178.295 176.600 -0.262 0.000 1.048 269 K CA 2.363 58.347 56.287 -0.506 0.000 0.927 269 K CB -0.141 31.885 32.500 -0.791 0.000 0.712 269 K HN 0.429 nan 8.250 nan 0.000 0.441 270 S N -0.718 114.860 115.700 -0.202 0.000 2.515 270 S HA 0.001 4.471 4.470 0.000 0.000 0.231 270 S C 1.618 176.312 174.600 0.157 0.000 0.987 270 S CA 0.555 58.731 58.200 -0.039 0.000 0.936 270 S CB -0.067 63.100 63.200 -0.055 0.000 0.766 270 S HN 0.430 nan 8.310 nan 0.000 0.528 271 G N 1.721 110.752 108.800 0.386 0.000 2.620 271 G HA2 0.153 4.113 3.960 0.000 0.000 0.200 271 G HA3 0.153 4.113 3.960 0.000 0.000 0.200 271 G C 1.043 176.033 174.900 0.150 0.000 1.710 271 G CA -0.143 45.183 45.100 0.377 0.000 0.919 271 G HN 0.368 nan 8.290 nan 0.000 0.455 272 K N 0.852 121.316 120.400 0.107 0.000 2.358 272 K HA 0.292 4.612 4.320 0.000 0.000 0.197 272 K C 1.017 177.579 176.600 -0.064 0.000 1.025 272 K CA 0.615 56.824 56.287 -0.129 0.000 1.104 272 K CB 0.632 32.850 32.500 -0.470 0.000 0.855 272 K HN 0.687 nan 8.250 nan 0.000 0.531 273 G N 0.804 109.589 108.800 -0.025 0.000 2.660 273 G HA2 -0.304 3.656 3.960 0.000 0.000 0.215 273 G HA3 -0.304 3.656 3.960 0.000 0.000 0.215 273 G C -0.028 174.821 174.900 -0.085 0.000 1.345 273 G CA -0.463 44.562 45.100 -0.124 0.000 0.877 273 G HN 0.149 nan 8.290 nan 0.000 0.549 274 Y N 1.221 121.540 120.300 0.031 0.000 2.529 274 Y HA 0.213 4.764 4.550 0.000 0.000 0.290 274 Y C 2.327 178.258 175.900 0.050 0.000 1.177 274 Y CA 1.043 59.149 58.100 0.010 0.000 1.305 274 Y CB 0.333 38.783 38.460 -0.017 0.000 1.047 274 Y HN 0.417 nan 8.280 nan 0.000 0.522 275 N N -1.563 117.175 118.700 0.064 0.000 2.240 275 N HA 0.003 4.743 4.740 0.000 0.000 0.240 275 N C -1.286 173.856 175.510 -0.614 0.000 1.277 275 N CA 0.111 52.974 53.050 -0.312 0.000 0.873 275 N CB 0.722 39.163 38.487 -0.075 0.000 1.222 275 N HN 0.165 nan 8.380 nan 0.000 0.507 276 Y N 0.936 120.982 120.300 -0.424 0.000 2.361 276 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 276 Y C -0.702 175.130 175.900 -0.114 0.000 0.965 276 Y CA -0.768 57.145 58.100 -0.312 0.000 1.091 276 Y CB 1.623 39.918 38.460 -0.275 0.000 1.182 276 Y HN -0.210 nan 8.280 nan 0.000 0.450 277 S N 6.094 121.568 115.700 -0.377 0.000 2.498 277 S HA 0.425 4.895 4.470 0.000 0.000 0.324 277 S C -1.010 173.436 174.600 -0.257 0.000 1.071 277 S CA -0.409 57.712 58.200 -0.132 0.000 1.113 277 S CB -0.073 63.105 63.200 -0.037 0.000 0.976 277 S HN 0.581 nan 8.310 nan 0.000 0.462 278 Y N 3.165 123.402 120.300 -0.104 0.000 2.546 278 Y HA 0.065 4.615 4.550 0.000 0.000 0.351 278 Y C 1.827 177.473 175.900 -0.424 0.000 1.266 278 Y CA 0.477 58.494 58.100 -0.138 0.000 1.487 278 Y CB 0.533 38.918 38.460 -0.126 0.000 1.365 278 Y HN 0.689 nan 8.280 nan 0.000 0.642 279 K N 0.070 120.129 120.400 -0.567 0.000 2.098 279 K HA 0.137 4.458 4.320 0.000 0.000 0.203 279 K C -0.542 175.918 176.600 -0.234 0.000 1.051 279 K CA 0.792 56.546 56.287 -0.888 0.000 0.957 279 K CB 0.226 31.832 32.500 -1.490 0.000 0.738 279 K HN 0.405 nan 8.250 nan 0.000 0.447 280 V N 0.682 120.474 119.914 -0.204 0.000 2.876 280 V HA 0.323 4.443 4.120 0.000 0.000 0.312 280 V C -1.089 174.885 176.094 -0.200 0.000 1.085 280 V CA -0.794 61.416 62.300 -0.149 0.000 0.945 280 V CB 1.789 33.493 31.823 -0.198 0.000 1.017 280 V HN 0.330 nan 8.190 nan 0.000 0.428 281 S N 3.316 118.897 115.700 -0.198 0.000 2.546 281 S HA 0.752 5.222 4.470 0.000 0.000 0.272 281 S C -1.376 173.066 174.600 -0.264 0.000 1.140 281 S CA -0.712 57.324 58.200 -0.275 0.000 0.920 281 S CB 2.174 65.224 63.200 -0.249 0.000 1.083 281 S HN 0.747 nan 8.310 nan 0.000 0.476 282 E N 2.592 122.606 120.200 -0.310 0.000 2.308 282 E HA 0.460 4.810 4.350 0.000 0.000 0.275 282 E C -1.259 175.095 176.600 -0.411 0.000 0.890 282 E CA -0.633 55.559 56.400 -0.346 0.000 0.754 282 E CB 2.346 31.857 29.700 -0.315 0.000 1.207 282 E HN 0.701 nan 8.360 nan 0.000 0.426 283 M N 3.256 122.516 119.600 -0.567 0.000 2.181 283 M HA 0.409 4.889 4.480 0.000 0.000 0.323 283 M C -0.731 174.994 176.300 -0.959 0.000 1.004 283 M CA -0.688 54.158 55.300 -0.757 0.000 0.941 283 M CB 1.485 33.544 32.600 -0.901 0.000 1.579 283 M HN 0.341 nan 8.290 nan 0.000 0.427 284 K N 1.893 121.995 120.400 -0.497 0.000 2.477 284 K HA 0.859 5.179 4.320 0.000 0.000 0.255 284 K C -1.113 175.619 176.600 0.220 0.000 0.952 284 K CA -0.993 55.211 56.287 -0.137 0.000 0.826 284 K CB 2.441 34.850 32.500 -0.152 0.000 1.331 284 K HN 0.528 nan 8.250 nan 0.000 0.437 285 V N -1.502 118.669 119.914 0.429 0.000 2.864 285 V HA 0.761 4.881 4.120 0.000 0.000 0.314 285 V C -0.723 175.588 176.094 0.362 0.000 1.073 285 V CA -0.986 61.584 62.300 0.450 0.000 0.956 285 V CB 1.734 33.739 31.823 0.303 0.000 1.023 285 V HN 0.995 nan 8.190 nan 0.000 0.435 286 R N 2.441 123.007 120.500 0.111 0.000 2.566 286 R HA 0.524 4.864 4.340 0.000 0.000 0.271 286 R C -3.171 173.030 176.300 -0.164 0.000 1.071 286 R CA -1.795 54.145 56.100 -0.266 0.000 0.915 286 R CB 2.823 32.520 30.300 -1.005 0.000 1.228 286 R HN 0.598 nan 8.270 nan 0.000 0.449 287 P HA -0.046 nan 4.420 nan 0.000 0.261 287 P C -0.878 176.364 177.300 -0.096 0.000 1.173 287 P CA 0.461 63.507 63.100 -0.090 0.000 0.760 287 P CB 0.812 32.455 31.700 -0.095 0.000 0.783 288 A N 0.000 122.795 122.820 -0.042 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 288 A CB 0.000 19.002 19.000 0.003 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486