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 3dpf_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 0.000 176.327 176.300 0.044 0.000 1.140 80 M CA 0.000 55.338 55.300 0.064 0.000 0.988 80 M CB 0.000 32.648 32.600 0.079 0.000 1.302 81 L N 1.566 122.802 121.223 0.021 0.000 2.312 81 L HA 0.447 4.787 4.340 0.000 0.000 0.281 81 L C 0.575 177.441 176.870 -0.007 0.000 1.070 81 L CA 0.482 55.322 54.840 -0.001 0.000 0.805 81 L CB 1.316 43.362 42.059 -0.022 0.000 1.174 81 L HN 0.000 nan 8.230 nan 0.000 0.434 82 T N 5.135 119.681 114.554 -0.013 0.000 2.928 82 T HA 0.120 4.470 4.350 0.000 0.000 0.305 82 T C -2.236 172.440 174.700 -0.039 0.000 1.035 82 T CA -0.581 61.503 62.100 -0.027 0.000 1.145 82 T CB 0.090 68.939 68.868 -0.031 0.000 0.963 82 T HN 0.420 nan 8.240 nan 0.000 0.545 83 P HA 0.096 nan 4.420 nan 0.000 0.265 83 P C 0.957 178.228 177.300 -0.048 0.000 1.187 83 P CA 0.503 63.578 63.100 -0.041 0.000 0.766 83 P CB 0.313 31.988 31.700 -0.042 0.000 0.820 84 G N 2.651 111.424 108.800 -0.045 0.000 2.195 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 84 G C 0.455 175.320 174.900 -0.058 0.000 0.984 84 G CA 0.077 45.147 45.100 -0.050 0.000 0.633 84 G HN 0.617 nan 8.290 nan 0.000 0.525 85 N N -0.309 118.355 118.700 -0.060 0.000 2.725 85 N HA -0.122 4.618 4.740 0.000 0.000 0.251 85 N C -2.067 173.387 175.510 -0.093 0.000 1.031 85 N CA 1.489 54.496 53.050 -0.073 0.000 0.720 85 N CB -1.071 37.375 38.487 -0.068 0.000 0.930 85 N HN 0.671 nan 8.380 nan 0.000 0.543 86 P HA 0.169 nan 4.420 nan 0.000 0.276 86 P C -0.130 177.076 177.300 -0.157 0.000 1.243 86 P CA 0.346 63.366 63.100 -0.134 0.000 0.768 86 P CB 0.868 32.484 31.700 -0.140 0.000 0.856 87 K N 1.766 122.066 120.400 -0.167 0.000 2.512 87 K HA 0.505 4.825 4.320 0.000 0.000 0.263 87 K C -1.232 175.332 176.600 -0.061 0.000 0.966 87 K CA -1.056 55.171 56.287 -0.101 0.000 0.851 87 K CB 0.996 33.400 32.500 -0.161 0.000 1.395 87 K HN 0.169 nan 8.250 nan 0.000 0.440 88 W N 1.475 122.934 121.300 0.266 0.000 2.218 88 W HA 0.175 4.835 4.660 -0.000 0.000 0.326 88 W C 0.918 177.538 176.519 0.167 0.000 1.276 88 W CA -0.203 57.248 57.345 0.177 0.000 1.210 88 W CB 0.685 30.216 29.460 0.118 0.000 1.143 88 W HN 0.631 nan 8.180 nan 0.000 0.563 89 E N 1.770 122.165 120.200 0.324 0.000 2.479 89 E HA 0.079 4.429 4.350 0.000 0.000 0.193 89 E C 0.141 176.843 176.600 0.170 0.000 1.049 89 E CA 0.383 56.901 56.400 0.197 0.000 0.870 89 E CB 0.117 29.890 29.700 0.121 0.000 0.944 89 E HN 0.452 nan 8.360 nan 0.000 0.492 90 R N -0.380 120.232 120.500 0.187 0.000 2.740 90 R HA 0.315 4.655 4.340 0.000 0.000 0.282 90 R C 0.978 177.272 176.300 -0.010 0.000 0.969 90 R CA -0.085 56.055 56.100 0.067 0.000 0.918 90 R CB 1.175 31.489 30.300 0.023 0.000 1.175 90 R HN -0.057 nan 8.270 nan 0.000 0.464 91 T N -2.814 111.696 114.554 -0.073 0.000 3.057 91 T HA -0.008 4.342 4.350 0.000 0.000 0.254 91 T C 0.564 175.083 174.700 -0.301 0.000 1.094 91 T CA 0.149 62.142 62.100 -0.178 0.000 1.088 91 T CB -0.066 68.735 68.868 -0.112 0.000 0.934 91 T HN 0.575 nan 8.240 nan 0.000 0.497 92 N N 0.897 119.450 118.700 -0.246 0.000 2.457 92 N HA 0.480 5.220 4.740 0.000 0.000 0.250 92 N C -1.112 174.202 175.510 -0.327 0.000 0.982 92 N CA -0.562 52.318 53.050 -0.283 0.000 0.941 92 N CB 0.577 38.956 38.487 -0.180 0.000 1.120 92 N HN 0.254 nan 8.380 nan 0.000 0.505 93 L N 1.795 122.749 121.223 -0.449 0.000 2.323 93 L HA 0.550 4.890 4.340 0.000 0.000 0.265 93 L C 0.319 177.020 176.870 -0.282 0.000 1.012 93 L CA -0.903 53.674 54.840 -0.439 0.000 0.820 93 L CB 2.133 43.815 42.059 -0.629 0.000 1.334 93 L HN 0.508 nan 8.230 nan 0.000 0.427 94 T N -1.743 112.676 114.554 -0.225 0.000 2.912 94 T HA 0.718 5.068 4.350 0.000 0.000 0.288 94 T C -0.932 173.724 174.700 -0.073 0.000 1.030 94 T CA -0.663 61.346 62.100 -0.151 0.000 1.020 94 T CB 1.747 70.527 68.868 -0.147 0.000 1.056 94 T HN 0.536 nan 8.240 nan 0.000 0.480 95 Y N -0.767 119.416 120.300 -0.196 0.000 2.562 95 Y HA 0.807 5.357 4.550 0.001 0.000 0.345 95 Y C -0.918 174.953 175.900 -0.048 0.000 1.045 95 Y CA -1.419 56.600 58.100 -0.134 0.000 1.028 95 Y CB 1.828 40.145 38.460 -0.239 0.000 1.297 95 Y HN 0.911 nan 8.280 nan 0.000 0.463 96 R N 3.959 124.508 120.500 0.081 0.000 2.574 96 R HA 0.561 4.901 4.340 0.000 0.000 0.288 96 R C -1.838 174.533 176.300 0.118 0.000 1.004 96 R CA -0.863 55.239 56.100 0.003 0.000 0.895 96 R CB 1.693 31.987 30.300 -0.011 0.000 1.191 96 R HN 0.995 nan 8.270 nan 0.000 0.444 97 I N 5.943 126.556 120.570 0.073 0.000 2.281 97 I HA 0.186 4.356 4.170 0.000 0.000 0.293 97 I C 1.526 177.579 176.117 -0.106 0.000 1.085 97 I CA -0.222 61.065 61.300 -0.021 0.000 1.257 97 I CB 1.112 39.052 38.000 -0.101 0.000 1.430 97 I HN 0.543 nan 8.210 nan 0.000 0.489 98 R N 3.840 124.302 120.500 -0.064 0.000 2.073 98 R HA -0.047 4.294 4.340 0.000 0.000 0.229 98 R C 0.223 176.492 176.300 -0.053 0.000 1.120 98 R CA 0.955 57.041 56.100 -0.023 0.000 0.967 98 R CB -0.213 30.110 30.300 0.039 0.000 0.862 98 R HN 0.738 nan 8.270 nan 0.000 0.436 99 N N -1.771 116.847 118.700 -0.136 0.000 2.972 99 N HA 0.174 4.914 4.740 0.000 0.000 0.262 99 N C -1.268 174.097 175.510 -0.243 0.000 1.478 99 N CA -0.777 52.230 53.050 -0.072 0.000 0.841 99 N CB 0.571 39.100 38.487 0.069 0.000 1.512 99 N HN -0.162 nan 8.380 nan 0.000 0.548 100 Y N -1.589 118.728 120.300 0.027 0.000 2.753 100 Y HA 0.699 5.249 4.550 -0.000 0.000 0.324 100 Y C 0.353 175.929 175.900 -0.539 0.000 1.147 100 Y CA -0.873 57.112 58.100 -0.192 0.000 1.173 100 Y CB 1.710 40.091 38.460 -0.132 0.000 1.361 100 Y HN 0.613 nan 8.280 nan 0.000 0.545 101 T N 1.180 115.375 114.554 -0.598 0.000 2.807 101 T HA 0.361 4.711 4.350 0.000 0.000 0.279 101 T C -2.271 172.302 174.700 -0.211 0.000 0.993 101 T CA -2.256 59.500 62.100 -0.573 0.000 0.970 101 T CB 1.085 69.417 68.868 -0.893 0.000 0.950 101 T HN 0.306 nan 8.240 nan 0.000 0.441 102 P HA -0.015 nan 4.420 nan 0.000 0.222 102 P C 1.153 178.428 177.300 -0.042 0.000 1.147 102 P CA 0.898 63.965 63.100 -0.056 0.000 0.790 102 P CB 0.211 31.893 31.700 -0.029 0.000 0.780 103 Q N -1.329 118.453 119.800 -0.029 0.000 2.297 103 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 103 Q C 0.623 176.620 176.000 -0.005 0.000 0.962 103 Q CA 0.616 56.417 55.803 -0.004 0.000 0.879 103 Q CB -0.041 28.717 28.738 0.034 0.000 0.947 103 Q HN 0.303 nan 8.270 nan 0.000 0.462 104 L N -0.345 120.865 121.223 -0.021 0.000 2.301 104 L HA 0.372 4.712 4.340 0.000 0.000 0.264 104 L C 0.039 176.882 176.870 -0.045 0.000 1.016 104 L CA -1.044 53.785 54.840 -0.018 0.000 0.821 104 L CB 1.889 43.950 42.059 0.004 0.000 1.346 104 L HN -0.038 nan 8.230 nan 0.000 0.429 105 S N -1.202 114.471 115.700 -0.044 0.000 2.617 105 S HA 0.206 4.676 4.470 0.000 0.000 0.269 105 S C 0.638 175.180 174.600 -0.096 0.000 1.292 105 S CA -0.568 57.588 58.200 -0.075 0.000 1.010 105 S CB 1.376 64.540 63.200 -0.061 0.000 0.944 105 S HN 0.699 nan 8.310 nan 0.000 0.536 106 E N 1.122 121.199 120.200 -0.203 0.000 2.118 106 E HA -0.171 4.179 4.350 0.000 0.000 0.195 106 E C 2.312 178.853 176.600 -0.099 0.000 0.992 106 E CA 1.319 57.515 56.400 -0.339 0.000 0.804 106 E CB -0.461 28.869 29.700 -0.616 0.000 0.741 106 E HN 0.831 nan 8.360 nan 0.000 0.458 107 A N 1.310 124.087 122.820 -0.072 0.000 1.902 107 A HA -0.255 4.065 4.320 0.000 0.000 0.217 107 A C 1.892 179.488 177.584 0.021 0.000 1.181 107 A CA 1.613 53.643 52.037 -0.012 0.000 0.623 107 A CB -0.400 18.586 19.000 -0.023 0.000 0.818 107 A HN 0.188 nan 8.150 nan 0.000 0.443 108 E N -0.530 119.675 120.200 0.009 0.000 2.106 108 E HA -0.084 4.266 4.350 0.000 0.000 0.192 108 E C 1.970 178.604 176.600 0.056 0.000 0.984 108 E CA 1.084 57.496 56.400 0.021 0.000 0.806 108 E CB -0.207 29.495 29.700 0.004 0.000 0.750 108 E HN 0.401 nan 8.360 nan 0.000 0.458 109 V N 1.468 121.434 119.914 0.088 0.000 2.307 109 V HA -0.260 3.860 4.120 0.000 0.000 0.245 109 V C 2.014 178.205 176.094 0.162 0.000 1.045 109 V CA 1.935 64.316 62.300 0.135 0.000 1.024 109 V CB -0.450 31.536 31.823 0.271 0.000 0.651 109 V HN 0.219 nan 8.190 nan 0.000 0.449 110 E N -0.201 120.127 120.200 0.212 0.000 2.085 110 E HA -0.271 4.079 4.350 0.000 0.000 0.194 110 E C 2.450 179.155 176.600 0.175 0.000 0.994 110 E CA 1.460 57.993 56.400 0.221 0.000 0.801 110 E CB -0.234 29.591 29.700 0.208 0.000 0.743 110 E HN 0.413 nan 8.360 nan 0.000 0.453 111 R N 0.492 121.063 120.500 0.120 0.000 2.092 111 R HA -0.103 4.237 4.340 0.000 0.000 0.231 111 R C 2.184 178.544 176.300 0.100 0.000 1.119 111 R CA 1.158 57.312 56.100 0.091 0.000 0.970 111 R CB -0.130 30.193 30.300 0.039 0.000 0.864 111 R HN 0.155 nan 8.270 nan 0.000 0.440 112 A N 1.459 124.342 122.820 0.104 0.000 1.877 112 A HA -0.123 4.197 4.320 0.000 0.000 0.216 112 A C 2.061 179.765 177.584 0.199 0.000 1.186 112 A CA 1.103 53.235 52.037 0.157 0.000 0.620 112 A CB -0.361 18.708 19.000 0.115 0.000 0.822 112 A HN 0.247 nan 8.150 nan 0.000 0.443 113 I N 0.112 120.761 120.570 0.132 0.000 2.179 113 I HA -0.210 3.960 4.170 0.000 0.000 0.242 113 I C 2.364 178.591 176.117 0.183 0.000 1.088 113 I CA 1.896 63.270 61.300 0.124 0.000 1.357 113 I CB -1.230 36.866 38.000 0.161 0.000 1.051 113 I HN 0.451 nan 8.210 nan 0.000 0.409 114 K N 0.981 121.524 120.400 0.239 0.000 2.009 114 K HA -0.234 4.086 4.320 0.000 0.000 0.210 114 K C 1.691 178.445 176.600 0.257 0.000 1.049 114 K CA 2.053 58.502 56.287 0.270 0.000 0.929 114 K CB -0.042 32.598 32.500 0.233 0.000 0.714 114 K HN 0.190 nan 8.250 nan 0.000 0.440 115 D N 0.152 120.695 120.400 0.238 0.000 2.178 115 D HA -0.132 4.508 4.640 0.000 0.000 0.201 115 D C 1.703 178.269 176.300 0.444 0.000 0.980 115 D CA 1.208 55.374 54.000 0.277 0.000 0.842 115 D CB -0.146 40.719 40.800 0.108 0.000 0.948 115 D HN 0.396 nan 8.370 nan 0.000 0.472 116 A N 0.092 123.135 122.820 0.372 0.000 1.898 116 A HA -0.130 4.190 4.320 0.000 0.000 0.216 116 A C 1.950 179.628 177.584 0.157 0.000 1.181 116 A CA 0.834 52.938 52.037 0.112 0.000 0.620 116 A CB -0.779 18.160 19.000 -0.100 0.000 0.819 116 A HN 0.109 nan 8.150 nan 0.000 0.442 117 F N -0.107 119.917 119.950 0.122 0.000 2.206 117 F HA -0.036 4.492 4.527 0.001 0.000 0.298 117 F C 2.298 178.178 175.800 0.133 0.000 1.090 117 F CA 1.527 59.439 58.000 -0.146 0.000 1.323 117 F CB -0.423 38.201 39.000 -0.626 0.000 1.028 117 F HN 0.305 nan 8.300 nan 0.000 0.492 118 E N 0.642 121.053 120.200 0.352 0.000 2.204 118 E HA -0.164 4.186 4.350 0.000 0.000 0.195 118 E C 2.096 178.837 176.600 0.236 0.000 0.990 118 E CA 1.013 57.589 56.400 0.294 0.000 0.821 118 E CB -0.451 29.384 29.700 0.224 0.000 0.750 118 E HN 0.407 nan 8.360 nan 0.000 0.477 119 L N -1.013 120.312 121.223 0.169 0.000 2.012 119 L HA -0.175 4.165 4.340 0.000 0.000 0.210 119 L C 2.108 178.967 176.870 -0.017 0.000 1.073 119 L CA 1.643 56.480 54.840 -0.005 0.000 0.748 119 L CB -0.476 41.445 42.059 -0.230 0.000 0.891 119 L HN 0.322 nan 8.230 nan 0.000 0.431 120 W N -0.407 121.007 121.300 0.191 0.000 2.453 120 W HA -0.138 4.522 4.660 0.001 0.000 0.289 120 W C 2.994 179.660 176.519 0.245 0.000 1.215 120 W CA 0.940 58.418 57.345 0.221 0.000 1.297 120 W CB -0.513 29.111 29.460 0.272 0.000 1.113 120 W HN 0.181 nan 8.180 nan 0.000 0.551 121 S N 0.592 116.610 115.700 0.530 0.000 2.402 121 S HA -0.188 4.282 4.470 0.000 0.000 0.229 121 S C 1.806 176.528 174.600 0.204 0.000 1.021 121 S CA 1.331 59.735 58.200 0.340 0.000 0.974 121 S CB -1.287 62.118 63.200 0.342 0.000 0.800 121 S HN 0.212 nan 8.310 nan 0.000 0.484 122 V N -1.489 118.537 119.914 0.186 0.000 3.305 122 V HA 0.519 4.639 4.120 0.000 0.000 0.269 122 V C 1.666 177.828 176.094 0.113 0.000 1.157 122 V CA 0.822 63.196 62.300 0.124 0.000 1.157 122 V CB -1.002 30.880 31.823 0.099 0.000 0.772 122 V HN 0.580 nan 8.190 nan 0.000 0.498 123 A N 0.059 122.969 122.820 0.149 0.000 2.564 123 A HA 0.729 5.049 4.320 0.000 0.000 0.279 123 A C 0.696 178.380 177.584 0.167 0.000 1.232 123 A CA 0.479 52.601 52.037 0.141 0.000 0.950 123 A CB -0.041 19.043 19.000 0.140 0.000 1.138 123 A HN 0.968 nan 8.150 nan 0.000 0.526 124 S N -2.118 113.674 115.700 0.154 0.000 2.703 124 S HA 0.574 5.044 4.470 0.000 0.000 0.273 124 S C -3.002 171.640 174.600 0.071 0.000 1.178 124 S CA -0.620 57.663 58.200 0.137 0.000 0.838 124 S CB 0.680 63.988 63.200 0.180 0.000 1.178 124 S HN -0.125 nan 8.310 nan 0.000 0.494 125 P HA 0.361 nan 4.420 nan 0.000 0.255 125 P C -0.263 176.967 177.300 -0.116 0.000 1.248 125 P CA -0.062 63.028 63.100 -0.017 0.000 0.807 125 P CB -0.110 31.594 31.700 0.008 0.000 1.150 126 L N 0.490 121.601 121.223 -0.186 0.000 2.490 126 L HA 0.077 4.417 4.340 0.000 0.000 0.274 126 L C 0.465 177.037 176.870 -0.496 0.000 1.201 126 L CA 0.552 55.127 54.840 -0.441 0.000 0.869 126 L CB 0.013 41.753 42.059 -0.532 0.000 1.123 126 L HN -0.073 nan 8.230 nan 0.000 0.484 127 I N 3.188 123.361 120.570 -0.662 0.000 2.466 127 I HA 0.331 4.501 4.170 0.000 0.000 0.289 127 I C -0.871 174.813 176.117 -0.722 0.000 1.026 127 I CA -0.360 60.644 61.300 -0.493 0.000 1.078 127 I CB 1.762 39.606 38.000 -0.260 0.000 1.249 127 I HN 0.280 nan 8.210 nan 0.000 0.429 128 F N 3.356 123.193 119.950 -0.188 0.000 2.427 128 F HA 0.475 5.002 4.527 0.000 0.000 0.346 128 F C 0.361 176.079 175.800 -0.136 0.000 1.120 128 F CA -0.572 57.248 58.000 -0.300 0.000 1.033 128 F CB 1.971 40.580 39.000 -0.651 0.000 1.126 128 F HN 0.218 nan 8.300 nan 0.000 0.462 129 T N 3.652 118.204 114.554 -0.003 0.000 2.809 129 T HA 0.336 4.686 4.350 0.000 0.000 0.284 129 T C -0.267 174.252 174.700 -0.301 0.000 0.992 129 T CA -0.756 61.295 62.100 -0.082 0.000 0.957 129 T CB 1.109 69.907 68.868 -0.116 0.000 0.942 129 T HN 0.519 nan 8.240 nan 0.000 0.439 130 R N 4.073 124.286 120.500 -0.478 0.000 2.390 130 R HA 0.576 4.916 4.340 0.000 0.000 0.291 130 R C -0.267 175.762 176.300 -0.451 0.000 1.070 130 R CA -0.401 55.127 56.100 -0.953 0.000 1.014 130 R CB 0.244 30.073 30.300 -0.785 0.000 1.007 130 R HN 0.766 nan 8.270 nan 0.000 0.466 131 I N 0.896 121.223 120.570 -0.404 0.000 2.689 131 I HA 0.372 4.542 4.170 0.000 0.000 0.299 131 I C 0.177 176.205 176.117 -0.147 0.000 1.059 131 I CA -0.760 60.418 61.300 -0.204 0.000 1.055 131 I CB 2.688 40.597 38.000 -0.150 0.000 1.243 131 I HN 0.694 nan 8.210 nan 0.000 0.425 132 S N 2.086 117.740 115.700 -0.077 0.000 2.539 132 S HA 0.343 4.813 4.470 0.000 0.000 0.221 132 S C 0.401 174.997 174.600 -0.008 0.000 0.987 132 S CA -0.241 57.942 58.200 -0.028 0.000 0.929 132 S CB -0.022 63.178 63.200 -0.001 0.000 0.832 132 S HN 0.741 nan 8.310 nan 0.000 0.492 133 Q N -0.005 119.784 119.800 -0.020 0.000 2.435 133 Q HA 0.586 4.926 4.340 0.000 0.000 0.282 133 Q C -0.013 175.981 176.000 -0.011 0.000 1.020 133 Q CA 0.194 55.995 55.803 -0.004 0.000 0.820 133 Q CB 1.555 30.293 28.738 0.000 0.000 1.436 133 Q HN 0.552 nan 8.270 nan 0.000 0.395 134 G N 1.358 110.159 108.800 0.002 0.000 2.728 134 G HA2 -0.167 3.793 3.960 0.000 0.000 0.294 134 G HA3 -0.167 3.793 3.960 0.000 0.000 0.294 134 G C -0.901 174.002 174.900 0.005 0.000 1.342 134 G CA -0.675 44.425 45.100 0.001 0.000 0.866 134 G HN 0.418 nan 8.290 nan 0.000 0.534 135 E N 0.443 120.646 120.200 0.006 0.000 2.200 135 E HA 0.622 4.973 4.350 0.000 0.000 0.283 135 E C 0.624 177.225 176.600 0.002 0.000 1.015 135 E CA 0.476 56.885 56.400 0.016 0.000 0.819 135 E CB 1.332 31.046 29.700 0.024 0.000 1.081 135 E HN 1.066 nan 8.360 nan 0.000 0.397 136 A N 3.452 126.277 122.820 0.009 0.000 2.309 136 A HA 0.351 4.671 4.320 0.000 0.000 0.317 136 A C 0.643 178.233 177.584 0.009 0.000 1.134 136 A CA -0.502 51.526 52.037 -0.014 0.000 0.866 136 A CB 0.759 19.744 19.000 -0.024 0.000 1.329 136 A HN 0.565 nan 8.150 nan 0.000 0.477 137 D N -0.356 120.015 120.400 -0.047 0.000 2.123 137 D HA 0.030 4.670 4.640 0.000 0.000 0.200 137 D C 0.097 176.419 176.300 0.037 0.000 0.976 137 D CA 1.623 55.579 54.000 -0.072 0.000 0.831 137 D CB 0.122 40.678 40.800 -0.407 0.000 0.974 137 D HN 0.441 nan 8.370 nan 0.000 0.469 138 I N 2.140 122.733 120.570 0.039 0.000 2.437 138 I HA 0.132 4.302 4.170 0.000 0.000 0.279 138 I C -0.426 175.810 176.117 0.198 0.000 1.028 138 I CA -0.572 60.816 61.300 0.146 0.000 1.142 138 I CB 1.173 39.246 38.000 0.122 0.000 1.266 138 I HN -0.264 nan 8.210 nan 0.000 0.461 139 N N 7.350 126.172 118.700 0.203 0.000 2.499 139 N HA 0.516 5.256 4.740 0.000 0.000 0.281 139 N C -0.616 175.050 175.510 0.260 0.000 1.098 139 N CA -0.088 53.089 53.050 0.213 0.000 0.979 139 N CB 2.231 40.847 38.487 0.215 0.000 1.121 139 N HN 0.441 nan 8.380 nan 0.000 0.466 140 I N 1.320 122.027 120.570 0.227 0.000 2.465 140 I HA 0.593 4.763 4.170 0.000 0.000 0.291 140 I C -0.227 175.903 176.117 0.022 0.000 1.014 140 I CA -0.607 60.819 61.300 0.210 0.000 1.093 140 I CB 1.766 39.899 38.000 0.221 0.000 1.267 140 I HN 0.439 nan 8.210 nan 0.000 0.431 141 A N 5.317 128.091 122.820 -0.078 0.000 2.612 141 A HA 0.800 5.120 4.320 0.000 0.000 0.293 141 A C -1.715 175.493 177.584 -0.626 0.000 1.075 141 A CA -0.460 51.341 52.037 -0.395 0.000 0.680 141 A CB 1.100 19.736 19.000 -0.607 0.000 1.279 141 A HN 0.451 nan 8.150 nan 0.000 0.411 142 F N 1.394 121.076 119.950 -0.447 0.000 2.388 142 F HA 0.659 5.186 4.527 -0.000 0.000 0.358 142 F C -0.574 175.068 175.800 -0.264 0.000 1.122 142 F CA -0.022 57.821 58.000 -0.262 0.000 1.056 142 F CB 1.126 40.032 39.000 -0.156 0.000 1.155 142 F HN 0.464 nan 8.300 nan 0.000 0.461 143 Y N 0.776 121.179 120.300 0.172 0.000 2.598 143 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 143 Y C -0.336 175.702 175.900 0.231 0.000 1.038 143 Y CA -1.579 56.588 58.100 0.113 0.000 1.100 143 Y CB 1.680 40.014 38.460 -0.211 0.000 1.281 143 Y HN 0.433 nan 8.280 nan 0.000 0.488 144 Q N 2.244 122.304 119.800 0.435 0.000 2.340 144 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 144 Q C -0.319 175.912 176.000 0.385 0.000 1.031 144 Q CA -0.672 55.347 55.803 0.359 0.000 0.804 144 Q CB 1.049 29.930 28.738 0.239 0.000 1.286 144 Q HN 0.677 nan 8.270 nan 0.000 0.448 145 R N 1.250 121.987 120.500 0.396 0.000 3.682 145 R HA -0.232 4.108 4.340 0.000 0.000 0.519 145 R C -0.720 175.761 176.300 0.302 0.000 0.241 145 R CA 1.657 57.941 56.100 0.306 0.000 1.619 145 R CB -2.072 28.336 30.300 0.180 0.000 0.923 145 R HN 0.818 nan 8.270 nan 0.000 0.598 146 D N 3.443 123.920 120.400 0.127 0.000 2.371 146 D HA 0.075 4.715 4.640 0.000 0.000 0.256 146 D C 0.917 177.213 176.300 -0.007 0.000 1.193 146 D CA 0.469 54.455 54.000 -0.022 0.000 0.881 146 D CB 0.107 40.883 40.800 -0.040 0.000 1.143 146 D HN 0.522 nan 8.370 nan 0.000 0.473 147 H N 0.828 119.820 119.070 -0.129 0.000 2.637 147 H HA 0.337 4.893 4.556 0.000 0.000 0.245 147 H C 1.066 176.209 175.328 -0.308 0.000 1.190 147 H CA -0.211 55.658 56.048 -0.299 0.000 0.934 147 H CB 0.279 29.730 29.762 -0.518 0.000 1.950 147 H HN 0.607 nan 8.280 nan 0.000 0.614 148 G N 2.622 111.254 108.800 -0.279 0.000 2.199 148 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 148 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 148 G C 0.399 175.202 174.900 -0.162 0.000 0.982 148 G CA 0.487 45.471 45.100 -0.193 0.000 0.632 148 G HN 0.590 nan 8.290 nan 0.000 0.529 149 D N -0.351 119.924 120.400 -0.208 0.000 2.501 149 D HA 0.322 4.962 4.640 0.000 0.000 0.226 149 D C 0.771 177.019 176.300 -0.086 0.000 1.198 149 D CA -0.297 53.658 54.000 -0.075 0.000 0.830 149 D CB -0.529 40.345 40.800 0.123 0.000 1.014 149 D HN 0.295 nan 8.370 nan 0.000 0.496 150 N N -0.668 117.944 118.700 -0.146 0.000 2.713 150 N HA -0.235 4.505 4.740 0.000 0.000 0.251 150 N C -0.998 174.436 175.510 -0.127 0.000 1.117 150 N CA 1.189 54.169 53.050 -0.117 0.000 0.770 150 N CB -1.286 37.159 38.487 -0.071 0.000 1.137 150 N HN 0.201 nan 8.380 nan 0.000 0.566 151 S N -0.381 115.206 115.700 -0.188 0.000 2.293 151 S HA 0.346 4.816 4.470 0.000 0.000 0.154 151 S C -2.738 171.743 174.600 -0.200 0.000 1.602 151 S CA -1.072 57.025 58.200 -0.173 0.000 1.260 151 S CB 0.743 63.797 63.200 -0.244 0.000 1.270 151 S HN 0.198 nan 8.310 nan 0.000 0.416 152 P HA 0.217 nan 4.420 nan 0.000 0.272 152 P C -0.369 176.970 177.300 0.065 0.000 1.223 152 P CA -0.308 62.734 63.100 -0.096 0.000 0.784 152 P CB 0.403 32.085 31.700 -0.030 0.000 0.923 153 F N 1.399 121.534 119.950 0.308 0.000 2.375 153 F HA 0.167 4.694 4.527 0.000 0.000 0.313 153 F C 1.337 177.211 175.800 0.123 0.000 1.176 153 F CA 0.015 58.137 58.000 0.203 0.000 1.142 153 F CB 0.158 39.264 39.000 0.176 0.000 1.275 153 F HN 0.306 nan 8.300 nan 0.000 0.544 154 D N -1.065 119.527 120.400 0.321 0.000 2.720 154 D HA 0.431 5.071 4.640 0.000 0.000 0.285 154 D C 0.530 176.893 176.300 0.104 0.000 1.359 154 D CA 0.015 54.117 54.000 0.168 0.000 0.818 154 D CB 0.053 40.927 40.800 0.124 0.000 1.108 154 D HN 0.781 nan 8.370 nan 0.000 0.474 155 G N 0.824 109.685 108.800 0.102 0.000 2.693 155 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 155 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 155 G C -2.516 172.384 174.900 -0.001 0.000 1.354 155 G CA -0.944 44.186 45.100 0.050 0.000 0.873 155 G HN 0.260 nan 8.290 nan 0.000 0.562 156 P HA 0.139 nan 4.420 nan 0.000 0.264 156 P C 0.645 177.924 177.300 -0.034 0.000 1.183 156 P CA 0.964 64.043 63.100 -0.035 0.000 0.763 156 P CB 0.237 31.925 31.700 -0.019 0.000 0.807 157 N N 0.937 119.600 118.700 -0.062 0.000 5.393 157 N HA -0.232 4.508 4.740 0.000 0.000 0.330 157 N C 0.822 176.265 175.510 -0.111 0.000 0.915 157 N CA 1.564 54.574 53.050 -0.067 0.000 1.070 157 N CB -1.553 36.950 38.487 0.027 0.000 0.848 157 N HN 0.803 nan 8.380 nan 0.000 0.486 158 G N 0.119 108.873 108.800 -0.076 0.000 2.556 158 G HA2 -0.309 3.651 3.960 0.000 0.000 0.283 158 G HA3 -0.309 3.651 3.960 0.000 0.000 0.283 158 G C -0.060 174.783 174.900 -0.095 0.000 1.177 158 G CA 0.378 45.447 45.100 -0.051 0.000 0.978 158 G HN 0.793 nan 8.290 nan 0.000 0.554 159 I N 2.637 123.192 120.570 -0.024 0.000 2.587 159 I HA 0.098 4.268 4.170 0.000 0.000 0.284 159 I C 1.870 177.919 176.117 -0.113 0.000 1.134 159 I CA 0.372 61.674 61.300 0.004 0.000 1.410 159 I CB 0.463 38.569 38.000 0.177 0.000 1.392 159 I HN 0.433 nan 8.210 nan 0.000 0.545 160 L N 5.833 126.934 121.223 -0.203 0.000 2.162 160 L HA 0.200 4.540 4.340 0.000 0.000 0.205 160 L C 0.943 177.705 176.870 -0.180 0.000 1.086 160 L CA 0.571 55.237 54.840 -0.290 0.000 0.778 160 L CB -0.171 41.653 42.059 -0.391 0.000 0.928 160 L HN 0.815 nan 8.230 nan 0.000 0.446 161 A N -1.315 121.431 122.820 -0.123 0.000 2.483 161 A HA 0.584 4.904 4.320 0.000 0.000 0.294 161 A C -1.549 176.009 177.584 -0.042 0.000 1.077 161 A CA -0.596 51.319 52.037 -0.202 0.000 0.633 161 A CB 0.908 19.598 19.000 -0.518 0.000 1.318 161 A HN 0.348 nan 8.150 nan 0.000 0.455 162 H N -1.688 117.364 119.070 -0.030 0.000 3.037 162 H HA 0.823 5.379 4.556 0.000 0.000 0.336 162 H C -0.812 174.374 175.328 -0.237 0.000 1.323 162 H CA -0.565 55.406 56.048 -0.128 0.000 1.159 162 H CB 1.388 31.058 29.762 -0.153 0.000 1.882 162 H HN 1.790 nan 8.280 nan 0.000 0.535 163 A N 1.633 124.399 122.820 -0.089 0.000 2.539 163 A HA 0.630 4.950 4.320 0.000 0.000 0.296 163 A C -1.842 175.601 177.584 -0.236 0.000 1.073 163 A CA -0.751 51.248 52.037 -0.063 0.000 0.700 163 A CB 1.565 20.622 19.000 0.096 0.000 1.296 163 A HN 0.391 nan 8.150 nan 0.000 0.405 164 F N 1.075 121.010 119.950 -0.025 0.000 2.397 164 F HA 0.457 4.985 4.527 0.001 0.000 0.331 164 F C 1.218 177.011 175.800 -0.012 0.000 1.090 164 F CA -0.288 57.683 58.000 -0.049 0.000 1.065 164 F CB 1.439 40.407 39.000 -0.053 0.000 1.184 164 F HN 0.750 nan 8.300 nan 0.000 0.499 165 Q N 2.112 121.972 119.800 0.100 0.000 2.524 165 Q HA 0.254 4.594 4.340 0.000 0.000 0.246 165 Q C -2.647 173.295 176.000 -0.097 0.000 1.063 165 Q CA -1.781 54.025 55.803 0.005 0.000 0.945 165 Q CB -0.370 28.337 28.738 -0.052 0.000 1.292 165 Q HN 0.278 nan 8.270 nan 0.000 0.518 166 P HA 0.108 nan 4.420 nan 0.000 0.262 166 P C -0.482 176.360 177.300 -0.763 0.000 1.182 166 P CA 1.046 63.573 63.100 -0.955 0.000 0.761 166 P CB 0.365 31.361 31.700 -1.174 0.000 0.795 167 G N 1.863 110.131 108.800 -0.887 0.000 2.328 167 G HA2 0.380 4.340 3.960 0.000 0.000 0.299 167 G HA3 0.380 4.340 3.960 0.000 0.000 0.299 167 G C -1.547 173.265 174.900 -0.147 0.000 1.435 167 G CA -0.890 43.973 45.100 -0.394 0.000 0.865 167 G HN 0.555 nan 8.290 nan 0.000 0.601 168 Q N 0.033 119.808 119.800 -0.042 0.000 2.443 168 Q HA 0.649 4.989 4.340 0.000 0.000 0.232 168 Q C 1.194 177.208 176.000 0.022 0.000 1.026 168 Q CA 0.856 56.688 55.803 0.047 0.000 0.924 168 Q CB 1.070 29.828 28.738 0.033 0.000 1.256 168 Q HN 2.588 nan 8.270 nan 0.000 0.519 169 G N 1.137 109.962 108.800 0.041 0.000 2.536 169 G HA2 -0.385 3.576 3.960 0.000 0.000 0.277 169 G HA3 -0.385 3.576 3.960 0.000 0.000 0.277 169 G C 0.518 175.409 174.900 -0.016 0.000 1.155 169 G CA 0.213 45.315 45.100 0.003 0.000 0.960 169 G HN 1.025 nan 8.290 nan 0.000 0.544 170 I N 3.221 123.719 120.570 -0.119 0.000 2.928 170 I HA 0.300 4.471 4.170 0.000 0.000 0.266 170 I C 1.947 177.930 176.117 -0.222 0.000 1.234 170 I CA 1.230 62.373 61.300 -0.262 0.000 1.483 170 I CB -0.665 36.992 38.000 -0.572 0.000 1.097 170 I HN 0.816 nan 8.210 nan 0.000 0.455 171 G N 0.334 109.080 108.800 -0.090 0.000 2.178 171 G HA2 0.279 4.239 3.960 0.000 0.000 0.244 171 G HA3 0.279 4.239 3.960 0.000 0.000 0.244 171 G C 1.032 176.050 174.900 0.198 0.000 1.213 171 G CA 0.271 45.386 45.100 0.024 0.000 0.912 171 G HN 0.705 nan 8.290 nan 0.000 0.474 172 G N 2.307 111.284 108.800 0.295 0.000 2.241 172 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 172 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 172 G C 0.302 175.430 174.900 0.379 0.000 0.998 172 G CA 0.361 45.752 45.100 0.485 0.000 0.621 172 G HN 0.803 nan 8.290 nan 0.000 0.519 173 D N 1.225 121.797 120.400 0.287 0.000 2.382 173 D HA 0.577 5.217 4.640 0.000 0.000 0.240 173 D C 0.542 176.941 176.300 0.166 0.000 1.146 173 D CA 1.156 55.277 54.000 0.203 0.000 0.897 173 D CB 1.305 42.155 40.800 0.084 0.000 1.197 173 D HN 0.926 nan 8.370 nan 0.000 0.432 174 A N 2.281 125.163 122.820 0.103 0.000 2.343 174 A HA 0.505 4.825 4.320 0.000 0.000 0.308 174 A C -1.060 176.487 177.584 -0.061 0.000 1.092 174 A CA -0.752 51.276 52.037 -0.015 0.000 0.751 174 A CB 0.920 19.991 19.000 0.118 0.000 1.203 174 A HN 0.501 nan 8.150 nan 0.000 0.452 175 H N 1.195 120.220 119.070 -0.076 0.000 2.495 175 H HA 0.625 5.181 4.556 -0.000 0.000 0.348 175 H C -1.444 173.639 175.328 -0.409 0.000 1.113 175 H CA -0.925 55.079 56.048 -0.074 0.000 1.195 175 H CB 1.173 31.092 29.762 0.260 0.000 1.521 175 H HN 0.508 nan 8.280 nan 0.000 0.509 176 F N 0.513 120.308 119.950 -0.259 0.000 2.495 176 F HA 0.125 4.652 4.527 -0.000 0.000 0.327 176 F C 0.826 176.320 175.800 -0.509 0.000 1.103 176 F CA -1.001 56.716 58.000 -0.472 0.000 0.949 176 F CB 1.151 39.574 39.000 -0.962 0.000 1.142 176 F HN 0.372 nan 8.300 nan 0.000 0.457 177 D N 2.339 122.315 120.400 -0.707 0.000 2.363 177 D HA 0.135 4.775 4.640 0.000 0.000 0.263 177 D C 0.973 177.340 176.300 0.111 0.000 1.258 177 D CA 0.281 53.783 54.000 -0.831 0.000 0.907 177 D CB 1.415 41.701 40.800 -0.857 0.000 1.107 177 D HN 0.710 nan 8.370 nan 0.000 0.495 178 A N 4.352 127.286 122.820 0.190 0.000 2.125 178 A HA -0.142 4.178 4.320 0.000 0.000 0.219 178 A C 1.598 179.306 177.584 0.207 0.000 1.156 178 A CA 0.949 53.184 52.037 0.329 0.000 0.671 178 A CB -0.132 19.026 19.000 0.263 0.000 0.794 178 A HN 0.696 nan 8.150 nan 0.000 0.459 179 E N 0.360 120.618 120.200 0.097 0.000 2.476 179 E HA 0.023 4.373 4.350 0.000 0.000 0.191 179 E C -0.282 176.278 176.600 -0.066 0.000 1.064 179 E CA -0.141 56.276 56.400 0.029 0.000 0.866 179 E CB 0.212 29.929 29.700 0.028 0.000 0.952 179 E HN 0.594 nan 8.360 nan 0.000 0.492 180 E N 0.971 121.078 120.200 -0.154 0.000 2.318 180 E HA 0.145 4.495 4.350 0.000 0.000 0.265 180 E C -0.229 176.042 176.600 -0.548 0.000 1.069 180 E CA -0.092 56.032 56.400 -0.460 0.000 0.893 180 E CB 1.245 30.369 29.700 -0.961 0.000 1.076 180 E HN -0.171 nan 8.360 nan 0.000 0.414 181 T N 2.247 116.532 114.554 -0.449 0.000 2.782 181 T HA 0.183 4.533 4.350 0.000 0.000 0.298 181 T C -0.535 173.935 174.700 -0.383 0.000 0.944 181 T CA -0.315 61.602 62.100 -0.305 0.000 1.001 181 T CB -0.255 68.494 68.868 -0.199 0.000 0.932 181 T HN 0.185 nan 8.240 nan 0.000 0.524 182 W N 2.905 124.220 121.300 0.025 0.000 2.365 182 W HA 0.496 5.157 4.660 0.001 0.000 0.316 182 W C 0.987 177.502 176.519 -0.006 0.000 1.164 182 W CA -0.690 56.676 57.345 0.034 0.000 1.204 182 W CB 0.954 30.430 29.460 0.027 0.000 1.213 182 W HN 0.577 nan 8.180 nan 0.000 0.539 183 T N -1.380 113.312 114.554 0.230 0.000 2.838 183 T HA 0.375 4.725 4.350 0.000 0.000 0.292 183 T C -0.136 174.612 174.700 0.080 0.000 1.113 183 T CA -1.079 61.075 62.100 0.089 0.000 1.008 183 T CB 1.394 70.253 68.868 -0.016 0.000 1.259 183 T HN 0.601 nan 8.240 nan 0.000 0.520 184 N N -0.499 118.204 118.700 0.005 0.000 2.351 184 N HA 0.282 5.022 4.740 0.000 0.000 0.254 184 N C 0.313 175.765 175.510 -0.097 0.000 1.241 184 N CA -0.640 52.397 53.050 -0.021 0.000 0.883 184 N CB 0.755 39.228 38.487 -0.023 0.000 1.202 184 N HN 0.840 nan 8.380 nan 0.000 0.512 185 T N -3.031 111.431 114.554 -0.154 0.000 2.676 185 T HA 0.272 4.622 4.350 0.000 0.000 0.269 185 T C 1.191 175.580 174.700 -0.518 0.000 0.952 185 T CA -0.073 61.886 62.100 -0.235 0.000 1.040 185 T CB 1.036 69.813 68.868 -0.152 0.000 1.352 185 T HN 0.027 nan 8.240 nan 0.000 0.554 186 S N -0.374 115.024 115.700 -0.503 0.000 2.527 186 S HA 0.390 4.860 4.470 0.000 0.000 0.222 186 S C 1.099 175.476 174.600 -0.370 0.000 0.985 186 S CA -0.105 57.655 58.200 -0.734 0.000 0.921 186 S CB -0.889 62.190 63.200 -0.202 0.000 0.772 186 S HN 1.101 nan 8.310 nan 0.000 0.529 187 A N 2.310 124.979 122.820 -0.251 0.000 2.407 187 A HA 0.450 4.770 4.320 0.000 0.000 0.248 187 A C 0.081 177.533 177.584 -0.221 0.000 1.082 187 A CA -0.637 51.287 52.037 -0.188 0.000 0.785 187 A CB -0.077 18.829 19.000 -0.156 0.000 1.020 187 A HN 0.411 nan 8.150 nan 0.000 0.489 188 N N 0.692 119.191 118.700 -0.335 0.000 2.447 188 N HA 0.273 5.013 4.740 0.000 0.000 0.263 188 N C -1.306 173.845 175.510 -0.599 0.000 1.226 188 N CA 0.957 53.568 53.050 -0.731 0.000 0.906 188 N CB -0.080 37.584 38.487 -1.372 0.000 1.060 188 N HN 0.530 nan 8.380 nan 0.000 0.468 189 Y N 0.073 120.228 120.300 -0.241 0.000 2.425 189 Y HA 0.252 4.802 4.550 0.001 0.000 0.344 189 Y C 0.690 176.643 175.900 0.088 0.000 0.969 189 Y CA -1.016 56.980 58.100 -0.173 0.000 1.052 189 Y CB 1.332 39.491 38.460 -0.502 0.000 1.215 189 Y HN 0.413 nan 8.280 nan 0.000 0.451 190 N N 3.512 122.435 118.700 0.371 0.000 2.431 190 N HA -0.039 4.701 4.740 0.000 0.000 0.265 190 N C 0.749 176.551 175.510 0.485 0.000 1.184 190 N CA 0.056 53.314 53.050 0.345 0.000 0.943 190 N CB 0.926 39.571 38.487 0.263 0.000 1.080 190 N HN 0.831 nan 8.380 nan 0.000 0.477 191 L N 6.785 128.274 121.223 0.443 0.000 1.989 191 L HA -0.139 4.201 4.340 0.000 0.000 0.211 191 L C 1.955 178.917 176.870 0.154 0.000 1.071 191 L CA 1.787 56.785 54.840 0.264 0.000 0.749 191 L CB -1.189 40.919 42.059 0.080 0.000 0.890 191 L HN 0.678 nan 8.230 nan 0.000 0.431 192 F N -0.445 119.541 119.950 0.059 0.000 2.087 192 F HA -0.295 4.232 4.527 -0.001 0.000 0.299 192 F C 2.251 178.094 175.800 0.072 0.000 1.100 192 F CA 2.163 60.178 58.000 0.025 0.000 1.226 192 F CB -0.603 38.413 39.000 0.026 0.000 0.983 192 F HN 0.131 nan 8.300 nan 0.000 0.479 193 L N -0.470 120.773 121.223 0.033 0.000 2.017 193 L HA -0.196 4.144 4.340 0.000 0.000 0.208 193 L C 2.400 179.300 176.870 0.051 0.000 1.073 193 L CA 1.498 56.324 54.840 -0.024 0.000 0.745 193 L CB -0.518 41.770 42.059 0.382 0.000 0.894 193 L HN 0.096 nan 8.230 nan 0.000 0.432 194 V N -0.012 120.033 119.914 0.217 0.000 2.343 194 V HA -0.287 3.833 4.120 0.000 0.000 0.247 194 V C 2.731 178.847 176.094 0.037 0.000 1.051 194 V CA 1.671 64.089 62.300 0.197 0.000 1.036 194 V CB -0.817 31.214 31.823 0.346 0.000 0.654 194 V HN 0.560 nan 8.190 nan 0.000 0.451 195 A N 0.046 122.814 122.820 -0.086 0.000 1.877 195 A HA -0.145 4.175 4.320 0.000 0.000 0.216 195 A C 2.465 179.518 177.584 -0.884 0.000 1.186 195 A CA 2.174 53.910 52.037 -0.502 0.000 0.620 195 A CB -0.930 17.713 19.000 -0.593 0.000 0.822 195 A HN 0.574 nan 8.150 nan 0.000 0.443 196 A N -0.872 121.632 122.820 -0.527 0.000 1.892 196 A HA -0.256 4.064 4.320 0.000 0.000 0.218 196 A C 2.031 179.666 177.584 0.084 0.000 1.188 196 A CA 2.318 54.213 52.037 -0.237 0.000 0.631 196 A CB -1.020 17.716 19.000 -0.440 0.000 0.822 196 A HN 0.824 nan 8.150 nan 0.000 0.447 197 H N -0.559 118.465 119.070 -0.076 0.000 2.293 197 H HA -0.112 4.445 4.556 0.000 0.000 0.300 197 H C 2.058 177.367 175.328 -0.032 0.000 1.082 197 H CA 1.890 57.955 56.048 0.029 0.000 1.308 197 H CB 0.057 29.844 29.762 0.041 0.000 1.375 197 H HN 0.375 nan 8.280 nan 0.000 0.495 198 E N 0.173 120.398 120.200 0.042 0.000 2.118 198 E HA -0.156 4.194 4.350 0.000 0.000 0.195 198 E C 2.085 178.698 176.600 0.022 0.000 0.992 198 E CA 0.764 57.164 56.400 -0.000 0.000 0.804 198 E CB -0.411 29.132 29.700 -0.263 0.000 0.741 198 E HN 0.514 nan 8.360 nan 0.000 0.458 199 F N 0.675 120.580 119.950 -0.075 0.000 2.269 199 F HA -0.020 4.507 4.527 0.001 0.000 0.301 199 F C 2.437 178.021 175.800 -0.360 0.000 1.082 199 F CA 0.854 58.730 58.000 -0.206 0.000 1.360 199 F CB -1.450 37.320 39.000 -0.382 0.000 1.041 199 F HN 0.062 nan 8.300 nan 0.000 0.512 200 G N -0.499 108.167 108.800 -0.224 0.000 2.446 200 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 200 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 200 G C 1.613 176.328 174.900 -0.308 0.000 1.168 200 G CA 1.002 45.771 45.100 -0.551 0.000 0.771 200 G HN 0.349 nan 8.290 nan 0.000 0.551 201 H N 0.622 119.637 119.070 -0.091 0.000 2.389 201 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 201 H C 2.963 178.306 175.328 0.024 0.000 1.081 201 H CA 1.279 57.298 56.048 -0.048 0.000 1.345 201 H CB -0.299 29.435 29.762 -0.047 0.000 1.393 201 H HN 0.287 nan 8.280 nan 0.000 0.520 202 S N 0.434 116.262 115.700 0.214 0.000 2.419 202 S HA -0.038 4.433 4.470 0.000 0.000 0.233 202 S C 2.180 177.018 174.600 0.397 0.000 1.016 202 S CA 0.548 58.933 58.200 0.308 0.000 0.974 202 S CB -0.055 63.355 63.200 0.349 0.000 0.786 202 S HN 0.286 nan 8.310 nan 0.000 0.492 203 L N 0.104 121.462 121.223 0.226 0.000 2.567 203 L HA 0.257 4.597 4.340 0.000 0.000 0.225 203 L C 1.543 178.585 176.870 0.286 0.000 1.119 203 L CA 0.419 55.451 54.840 0.320 0.000 0.871 203 L CB -0.069 42.012 42.059 0.037 0.000 1.036 203 L HN 0.487 nan 8.230 nan 0.000 0.459 204 G N 0.272 109.146 108.800 0.123 0.000 2.143 204 G HA2 -0.188 3.772 3.960 0.000 0.000 0.175 204 G HA3 -0.188 3.772 3.960 0.000 0.000 0.175 204 G C -0.103 174.812 174.900 0.024 0.000 1.004 204 G CA -0.580 44.550 45.100 0.051 0.000 0.671 204 G HN 0.121 nan 8.290 nan 0.000 0.512 205 L N 0.702 121.929 121.223 0.007 0.000 2.325 205 L HA 0.788 5.129 4.340 0.000 0.000 0.279 205 L C 0.986 177.882 176.870 0.044 0.000 1.054 205 L CA -0.291 54.546 54.840 -0.005 0.000 0.804 205 L CB 1.598 43.619 42.059 -0.064 0.000 1.200 205 L HN 0.321 nan 8.230 nan 0.000 0.436 206 A N 2.074 124.927 122.820 0.055 0.000 2.378 206 A HA 0.453 4.774 4.320 0.000 0.000 0.293 206 A C -0.442 177.225 177.584 0.139 0.000 1.250 206 A CA -0.405 51.678 52.037 0.077 0.000 0.915 206 A CB 0.234 19.254 19.000 0.033 0.000 1.402 206 A HN 0.771 nan 8.150 nan 0.000 0.502 207 H N -0.485 118.663 119.070 0.130 0.000 2.562 207 H HA 0.398 4.954 4.556 0.001 0.000 0.352 207 H C 0.125 175.505 175.328 0.086 0.000 1.125 207 H CA 0.168 56.281 56.048 0.109 0.000 1.379 207 H CB 1.092 30.918 29.762 0.108 0.000 1.464 207 H HN 0.561 nan 8.280 nan 0.000 0.563 208 S N 0.486 116.329 115.700 0.239 0.000 2.593 208 S HA 0.106 4.576 4.470 0.000 0.000 0.297 208 S C 0.989 175.727 174.600 0.230 0.000 1.112 208 S CA -0.488 57.830 58.200 0.196 0.000 1.043 208 S CB 1.024 64.334 63.200 0.183 0.000 1.054 208 S HN 0.743 nan 8.310 nan 0.000 0.516 209 S N 1.622 117.445 115.700 0.205 0.000 2.575 209 S HA 0.122 4.592 4.470 0.000 0.000 0.215 209 S C 0.208 175.003 174.600 0.326 0.000 0.966 209 S CA -0.259 58.090 58.200 0.250 0.000 0.911 209 S CB -0.192 63.097 63.200 0.148 0.000 0.780 209 S HN 0.736 nan 8.310 nan 0.000 0.514 210 D N 3.886 124.423 120.400 0.228 0.000 2.344 210 D HA 0.163 4.803 4.640 0.000 0.000 0.253 210 D C -1.362 174.845 176.300 -0.155 0.000 1.255 210 D CA -1.893 52.143 54.000 0.060 0.000 0.894 210 D CB 1.562 42.384 40.800 0.036 0.000 1.067 210 D HN 0.123 nan 8.370 nan 0.000 0.492 211 P HA -0.077 nan 4.420 nan 0.000 0.226 211 P C 0.955 177.787 177.300 -0.780 0.000 1.146 211 P CA 0.600 62.885 63.100 -1.359 0.000 0.773 211 P CB 0.283 31.536 31.700 -0.746 0.000 0.772 212 G N -1.014 107.557 108.800 -0.382 0.000 3.126 212 G HA2 0.371 4.331 3.960 0.000 0.000 0.224 212 G HA3 0.371 4.331 3.960 0.000 0.000 0.224 212 G C 0.574 175.384 174.900 -0.150 0.000 1.142 212 G CA 0.207 45.164 45.100 -0.238 0.000 0.759 212 G HN 0.439 nan 8.290 nan 0.000 0.550 213 A N 0.151 122.910 122.820 -0.102 0.000 2.322 213 A HA 0.547 4.867 4.320 0.000 0.000 0.269 213 A C 1.323 178.937 177.584 0.051 0.000 1.094 213 A CA -0.527 51.509 52.037 -0.002 0.000 0.807 213 A CB 0.800 19.840 19.000 0.068 0.000 1.047 213 A HN 0.347 nan 8.150 nan 0.000 0.487 214 L N 1.657 122.896 121.223 0.027 0.000 2.083 214 L HA -0.083 4.257 4.340 0.000 0.000 0.209 214 L C 1.599 178.593 176.870 0.207 0.000 1.083 214 L CA 1.941 56.818 54.840 0.063 0.000 0.752 214 L CB -0.400 41.619 42.059 -0.066 0.000 0.899 214 L HN 0.640 nan 8.230 nan 0.000 0.433 215 M N -1.023 118.665 119.600 0.146 0.000 2.568 215 M HA 0.066 4.546 4.480 0.000 0.000 0.226 215 M C -0.110 176.331 176.300 0.235 0.000 1.148 215 M CA -0.396 54.957 55.300 0.089 0.000 1.007 215 M CB -1.626 31.013 32.600 0.065 0.000 1.651 215 M HN 0.152 nan 8.290 nan 0.000 0.488 216 Y N 2.348 122.708 120.300 0.101 0.000 2.497 216 Y HA 0.085 4.635 4.550 -0.000 0.000 0.334 216 Y C -1.370 174.488 175.900 -0.070 0.000 1.199 216 Y CA -1.282 56.831 58.100 0.022 0.000 1.425 216 Y CB 0.438 38.903 38.460 0.009 0.000 1.291 216 Y HN 0.078 nan 8.280 nan 0.000 0.562 217 P HA -0.131 nan 4.420 nan 0.000 0.218 217 P C -0.768 176.321 177.300 -0.351 0.000 1.148 217 P CA 1.565 64.249 63.100 -0.693 0.000 0.822 217 P CB 0.252 31.613 31.700 -0.564 0.000 0.784 218 N N -0.614 117.938 118.700 -0.248 0.000 2.408 218 N HA 0.112 4.852 4.740 0.000 0.000 0.280 218 N C -0.816 174.784 175.510 0.151 0.000 1.002 218 N CA -0.615 52.435 53.050 0.000 0.000 0.907 218 N CB 0.782 39.291 38.487 0.037 0.000 1.161 218 N HN 0.016 nan 8.380 nan 0.000 0.488 219 Y N 1.909 122.219 120.300 0.016 0.000 2.359 219 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 219 Y C -0.564 175.407 175.900 0.119 0.000 1.143 219 Y CA -0.587 57.549 58.100 0.059 0.000 1.318 219 Y CB 0.591 39.078 38.460 0.045 0.000 1.234 219 Y HN 0.634 nan 8.280 nan 0.000 0.522 220 A N 7.123 129.638 122.820 -0.509 0.000 2.512 220 A HA 0.317 4.637 4.320 0.000 0.000 0.290 220 A C -1.854 175.502 177.584 -0.380 0.000 1.041 220 A CA -0.661 51.185 52.037 -0.319 0.000 0.911 220 A CB -0.424 18.534 19.000 -0.070 0.000 1.407 220 A HN 0.737 nan 8.150 nan 0.000 0.398 221 F N 2.562 122.249 119.950 -0.438 0.000 2.484 221 F HA 0.608 5.134 4.527 -0.002 0.000 0.360 221 F C 0.770 176.522 175.800 -0.079 0.000 1.101 221 F CA 0.719 58.591 58.000 -0.213 0.000 1.251 221 F CB 0.634 39.594 39.000 -0.066 0.000 1.132 221 F HN 0.575 nan 8.300 nan 0.000 0.570 222 R N 4.975 125.022 120.500 -0.755 0.000 2.483 222 R HA 0.213 4.553 4.340 0.000 0.000 0.303 222 R C -1.020 174.966 176.300 -0.522 0.000 0.987 222 R CA -0.835 55.011 56.100 -0.423 0.000 0.881 222 R CB 1.733 31.849 30.300 -0.306 0.000 1.177 222 R HN 0.679 nan 8.270 nan 0.000 0.451 223 E N 1.368 121.494 120.200 -0.123 0.000 2.360 223 E HA 0.115 4.465 4.350 0.000 0.000 0.269 223 E C -0.073 176.455 176.600 -0.119 0.000 1.022 223 E CA 0.211 56.650 56.400 0.065 0.000 0.887 223 E CB 1.454 31.284 29.700 0.216 0.000 0.990 223 E HN 0.312 nan 8.360 nan 0.000 0.426 224 T N -0.253 114.151 114.554 -0.251 0.000 2.883 224 T HA 0.185 4.535 4.350 0.000 0.000 0.296 224 T C 0.725 175.252 174.700 -0.289 0.000 1.117 224 T CA -0.425 61.438 62.100 -0.396 0.000 1.006 224 T CB 1.361 69.830 68.868 -0.666 0.000 1.191 224 T HN 0.398 nan 8.240 nan 0.000 0.508 225 S N 2.014 117.601 115.700 -0.189 0.000 2.527 225 S HA 0.155 4.626 4.470 0.000 0.000 0.222 225 S C 0.544 175.103 174.600 -0.069 0.000 0.985 225 S CA 0.052 58.206 58.200 -0.076 0.000 0.921 225 S CB -0.466 62.702 63.200 -0.053 0.000 0.772 225 S HN 0.743 nan 8.310 nan 0.000 0.529 226 N N -0.344 118.243 118.700 -0.189 0.000 2.425 226 N HA 0.337 5.077 4.740 0.000 0.000 0.289 226 N C -2.285 173.080 175.510 -0.242 0.000 1.074 226 N CA -0.548 52.439 53.050 -0.104 0.000 0.905 226 N CB 0.957 39.402 38.487 -0.070 0.000 1.586 226 N HN 0.094 nan 8.380 nan 0.000 0.490 227 Y N 1.966 122.256 120.300 -0.017 0.000 2.434 227 Y HA 0.477 5.027 4.550 -0.000 0.000 0.341 227 Y C 0.378 176.291 175.900 0.022 0.000 0.965 227 Y CA -0.219 57.885 58.100 0.006 0.000 1.205 227 Y CB 1.068 39.536 38.460 0.013 0.000 1.121 227 Y HN 0.605 nan 8.280 nan 0.000 0.507 228 S N 2.246 117.988 115.700 0.070 0.000 2.697 228 S HA 0.630 5.100 4.470 0.000 0.000 0.289 228 S C -1.384 173.195 174.600 -0.034 0.000 1.149 228 S CA -1.079 57.140 58.200 0.030 0.000 0.850 228 S CB 1.529 64.727 63.200 -0.002 0.000 1.151 228 S HN 0.454 nan 8.310 nan 0.000 0.491 229 L N 2.172 123.342 121.223 -0.088 0.000 2.361 229 L HA 0.487 4.827 4.340 0.000 0.000 0.278 229 L C -2.470 174.326 176.870 -0.124 0.000 1.113 229 L CA -1.357 53.373 54.840 -0.183 0.000 0.849 229 L CB -0.208 41.686 42.059 -0.274 0.000 1.155 229 L HN 0.506 nan 8.230 nan 0.000 0.452 230 P HA 0.001 nan 4.420 nan 0.000 0.267 230 P C -0.029 177.241 177.300 -0.052 0.000 1.201 230 P CA -0.055 62.995 63.100 -0.083 0.000 0.775 230 P CB 0.560 32.210 31.700 -0.083 0.000 0.854 231 Q N 1.481 121.261 119.800 -0.032 0.000 2.124 231 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 231 Q C 1.566 177.576 176.000 0.017 0.000 0.977 231 Q CA 2.056 57.856 55.803 -0.006 0.000 0.850 231 Q CB -0.837 27.897 28.738 -0.006 0.000 0.901 231 Q HN 0.524 nan 8.270 nan 0.000 0.429 232 D N -0.630 119.780 120.400 0.016 0.000 2.178 232 D HA -0.166 4.474 4.640 0.000 0.000 0.201 232 D C 0.979 177.326 176.300 0.077 0.000 0.980 232 D CA 1.435 55.461 54.000 0.043 0.000 0.842 232 D CB 0.031 40.857 40.800 0.042 0.000 0.948 232 D HN 0.302 nan 8.370 nan 0.000 0.472 233 D N -0.264 120.177 120.400 0.067 0.000 2.234 233 D HA -0.060 4.580 4.640 0.000 0.000 0.205 233 D C 2.225 178.635 176.300 0.183 0.000 0.962 233 D CA 0.394 54.475 54.000 0.136 0.000 0.855 233 D CB 0.139 40.940 40.800 0.001 0.000 0.951 233 D HN 0.406 nan 8.370 nan 0.000 0.500 234 I N 1.687 122.315 120.570 0.097 0.000 2.202 234 I HA -0.234 3.936 4.170 0.000 0.000 0.242 234 I C 1.950 178.150 176.117 0.139 0.000 1.091 234 I CA 1.044 62.415 61.300 0.117 0.000 1.368 234 I CB -0.161 37.877 38.000 0.063 0.000 1.058 234 I HN -0.146 nan 8.210 nan 0.000 0.410 235 D N 1.081 121.543 120.400 0.104 0.000 2.123 235 D HA -0.155 4.485 4.640 0.000 0.000 0.196 235 D C 2.150 178.518 176.300 0.114 0.000 0.992 235 D CA 1.703 55.759 54.000 0.093 0.000 0.833 235 D CB -0.673 40.168 40.800 0.068 0.000 0.954 235 D HN 0.420 nan 8.370 nan 0.000 0.455 236 G N 1.412 110.296 108.800 0.139 0.000 2.446 236 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 236 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 236 G C 1.588 176.592 174.900 0.173 0.000 1.168 236 G CA 0.160 45.347 45.100 0.145 0.000 0.771 236 G HN 0.192 nan 8.290 nan 0.000 0.551 237 I N 0.562 121.295 120.570 0.271 0.000 2.286 237 I HA -0.084 4.086 4.170 0.000 0.000 0.248 237 I C 2.635 178.915 176.117 0.271 0.000 1.115 237 I CA 1.193 62.692 61.300 0.331 0.000 1.392 237 I CB -0.492 37.798 38.000 0.484 0.000 1.065 237 I HN 0.233 nan 8.210 nan 0.000 0.418 238 Q N 0.297 120.216 119.800 0.198 0.000 2.079 238 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 238 Q C 2.242 178.297 176.000 0.092 0.000 0.974 238 Q CA 1.612 57.503 55.803 0.146 0.000 0.840 238 Q CB -0.208 28.598 28.738 0.113 0.000 0.898 238 Q HN 0.561 nan 8.270 nan 0.000 0.430 239 A N 0.617 123.476 122.820 0.067 0.000 2.024 239 A HA -0.145 4.175 4.320 0.000 0.000 0.220 239 A C 1.970 179.532 177.584 -0.036 0.000 1.164 239 A CA 1.072 53.121 52.037 0.020 0.000 0.643 239 A CB -0.408 18.604 19.000 0.020 0.000 0.806 239 A HN 0.297 nan 8.150 nan 0.000 0.451 240 I N -3.408 117.116 120.570 -0.076 0.000 2.556 240 I HA -0.044 4.126 4.170 0.000 0.000 0.251 240 I C 1.716 177.579 176.117 -0.424 0.000 1.105 240 I CA 0.957 62.070 61.300 -0.311 0.000 1.436 240 I CB -0.028 37.672 38.000 -0.501 0.000 1.139 240 I HN 0.349 nan 8.210 nan 0.000 0.438 241 Y N 0.850 121.188 120.300 0.063 0.000 2.430 241 Y HA 0.453 5.003 4.550 -0.000 0.000 0.248 241 Y C 1.280 177.211 175.900 0.052 0.000 1.108 241 Y CA 0.156 58.291 58.100 0.059 0.000 1.264 241 Y CB 0.097 38.598 38.460 0.069 0.000 1.172 241 Y HN 0.195 nan 8.280 nan 0.000 0.520 242 G N 0.000 108.902 108.800 0.170 0.000 5.446 242 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 242 G CA 0.000 45.173 45.100 0.121 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925