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 2oy2_1_F DATA FIRST_RESID 86 DATA SEQUENCE PKWERTNLTY RIRNYTPQLS EAEVERAIKD AFELWSVASP LIFTRISQGE DATA SEQUENCE ADINIAFYQR DHGDNSPFDG PNGILAHAFQ PGQGIGGDAH FDAEETWTNT DATA SEQUENCE SANYNLFLVA AHEFGHSLGL AHSSDPGALM YPNYAFRETS NYSLPQDDID DATA SEQUENCE GIQAIYG 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 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P C 0.000 177.185 177.300 -0.192 0.000 1.155 86 P CA 0.000 63.003 63.100 -0.161 0.000 0.800 86 P CB 0.000 31.602 31.700 -0.164 0.000 0.726 87 K N -0.342 119.927 120.400 -0.219 0.000 2.568 87 K HA 0.637 4.957 4.320 -0.001 0.000 0.273 87 K C -1.616 174.923 176.600 -0.102 0.000 0.951 87 K CA -0.791 55.394 56.287 -0.169 0.000 0.854 87 K CB 0.939 33.291 32.500 -0.247 0.000 1.424 87 K HN 0.299 nan 8.250 nan 0.000 0.427 88 W N 2.061 123.504 121.300 0.239 0.000 2.190 88 W HA 0.214 4.874 4.660 -0.000 0.000 0.330 88 W C 0.728 177.347 176.519 0.166 0.000 1.299 88 W CA -0.142 57.311 57.345 0.179 0.000 1.215 88 W CB 0.721 30.270 29.460 0.148 0.000 1.147 88 W HN 0.598 nan 8.180 nan 0.000 0.563 89 E N 2.231 122.628 120.200 0.329 0.000 2.476 89 E HA 0.127 4.477 4.350 -0.001 0.000 0.196 89 E C 0.101 176.798 176.600 0.161 0.000 1.029 89 E CA 0.160 56.679 56.400 0.198 0.000 0.896 89 E CB 0.258 30.027 29.700 0.116 0.000 1.012 89 E HN 0.451 nan 8.360 nan 0.000 0.475 90 R N -0.346 120.262 120.500 0.179 0.000 2.740 90 R HA 0.257 4.597 4.340 -0.001 0.000 0.282 90 R C 1.253 177.543 176.300 -0.016 0.000 0.969 90 R CA -0.037 56.099 56.100 0.060 0.000 0.918 90 R CB 1.265 31.579 30.300 0.024 0.000 1.175 90 R HN -0.028 nan 8.270 nan 0.000 0.464 91 T N -2.206 112.301 114.554 -0.079 0.000 3.009 91 T HA -0.034 4.316 4.350 -0.001 0.000 0.258 91 T C 0.664 175.178 174.700 -0.310 0.000 1.063 91 T CA 0.444 62.437 62.100 -0.178 0.000 1.139 91 T CB -0.025 68.767 68.868 -0.127 0.000 0.890 91 T HN 0.522 nan 8.240 nan 0.000 0.471 92 N N 1.057 119.607 118.700 -0.251 0.000 2.462 92 N HA 0.410 5.149 4.740 -0.001 0.000 0.242 92 N C -1.158 174.162 175.510 -0.317 0.000 1.010 92 N CA -0.436 52.440 53.050 -0.291 0.000 0.939 92 N CB 0.360 38.735 38.487 -0.186 0.000 1.127 92 N HN 0.316 nan 8.380 nan 0.000 0.509 93 L N 2.303 123.258 121.223 -0.448 0.000 2.325 93 L HA 0.455 4.794 4.340 -0.001 0.000 0.278 93 L C 0.665 177.368 176.870 -0.278 0.000 1.023 93 L CA -0.885 53.695 54.840 -0.434 0.000 0.811 93 L CB 1.859 43.540 42.059 -0.630 0.000 1.249 93 L HN 0.470 nan 8.230 nan 0.000 0.431 94 T N -1.299 113.118 114.554 -0.229 0.000 2.928 94 T HA 0.632 4.981 4.350 -0.001 0.000 0.284 94 T C -0.721 173.924 174.700 -0.091 0.000 1.008 94 T CA -0.576 61.424 62.100 -0.167 0.000 1.057 94 T CB 1.453 70.231 68.868 -0.150 0.000 1.018 94 T HN 0.492 nan 8.240 nan 0.000 0.493 95 Y N -0.713 119.476 120.300 -0.185 0.000 2.553 95 Y HA 0.798 5.348 4.550 -0.001 0.000 0.347 95 Y C -0.678 175.207 175.900 -0.025 0.000 1.019 95 Y CA -1.586 56.444 58.100 -0.115 0.000 1.032 95 Y CB 1.807 40.158 38.460 -0.183 0.000 1.284 95 Y HN 0.934 nan 8.280 nan 0.000 0.466 96 R N 3.593 124.194 120.500 0.168 0.000 2.538 96 R HA 0.595 4.935 4.340 -0.001 0.000 0.292 96 R C -1.950 174.449 176.300 0.164 0.000 1.008 96 R CA -0.742 55.408 56.100 0.083 0.000 0.896 96 R CB 1.369 31.695 30.300 0.044 0.000 1.187 96 R HN 0.959 nan 8.270 nan 0.000 0.440 97 I N 5.766 126.408 120.570 0.121 0.000 2.308 97 I HA 0.186 4.355 4.170 -0.001 0.000 0.293 97 I C 1.334 177.388 176.117 -0.105 0.000 1.078 97 I CA -0.205 61.097 61.300 0.004 0.000 1.292 97 I CB 1.197 39.169 38.000 -0.046 0.000 1.423 97 I HN 0.611 nan 8.210 nan 0.000 0.493 98 R N 3.888 124.341 120.500 -0.079 0.000 2.127 98 R HA 0.035 4.375 4.340 -0.001 0.000 0.217 98 R C 0.167 176.420 176.300 -0.078 0.000 1.074 98 R CA 0.649 56.728 56.100 -0.034 0.000 0.991 98 R CB -0.133 30.191 30.300 0.039 0.000 0.895 98 R HN 0.768 nan 8.270 nan 0.000 0.450 99 N N -1.758 116.824 118.700 -0.196 0.000 3.277 99 N HA 0.141 4.881 4.740 -0.001 0.000 0.278 99 N C -1.340 173.999 175.510 -0.285 0.000 1.544 99 N CA -0.754 52.216 53.050 -0.133 0.000 0.869 99 N CB 0.613 39.125 38.487 0.042 0.000 1.584 99 N HN -0.172 nan 8.380 nan 0.000 0.564 100 Y N -1.673 118.651 120.300 0.039 0.000 2.698 100 Y HA 0.713 5.262 4.550 -0.001 0.000 0.332 100 Y C 0.072 175.617 175.900 -0.592 0.000 1.119 100 Y CA -0.820 57.162 58.100 -0.197 0.000 1.109 100 Y CB 2.011 40.396 38.460 -0.124 0.000 1.308 100 Y HN 0.637 nan 8.280 nan 0.000 0.499 101 T N 2.508 116.672 114.554 -0.650 0.000 2.824 101 T HA 0.345 4.694 4.350 -0.001 0.000 0.282 101 T C -2.230 172.338 174.700 -0.220 0.000 0.993 101 T CA -2.335 59.415 62.100 -0.584 0.000 0.967 101 T CB 1.181 69.511 68.868 -0.897 0.000 0.960 101 T HN 0.410 nan 8.240 nan 0.000 0.441 102 P HA 0.039 nan 4.420 nan 0.000 0.242 102 P C 0.545 177.816 177.300 -0.049 0.000 1.197 102 P CA 0.560 63.620 63.100 -0.065 0.000 0.765 102 P CB 0.238 31.916 31.700 -0.037 0.000 0.936 103 Q N -0.750 119.027 119.800 -0.038 0.000 2.425 103 Q HA 0.203 4.542 4.340 -0.001 0.000 0.204 103 Q C 0.698 176.696 176.000 -0.004 0.000 0.933 103 Q CA 0.495 56.292 55.803 -0.010 0.000 0.939 103 Q CB 0.097 28.846 28.738 0.017 0.000 1.044 103 Q HN 0.300 nan 8.270 nan 0.000 0.513 104 L N -0.337 120.873 121.223 -0.022 0.000 2.350 104 L HA 0.436 4.775 4.340 -0.001 0.000 0.260 104 L C -0.048 176.796 176.870 -0.045 0.000 1.015 104 L CA -1.174 53.657 54.840 -0.014 0.000 0.821 104 L CB 2.037 44.103 42.059 0.012 0.000 1.370 104 L HN -0.024 nan 8.230 nan 0.000 0.416 105 S N -0.815 114.859 115.700 -0.042 0.000 2.600 105 S HA 0.139 4.609 4.470 -0.001 0.000 0.265 105 S C 0.714 175.251 174.600 -0.105 0.000 1.325 105 S CA -0.402 57.750 58.200 -0.080 0.000 1.002 105 S CB 1.003 64.166 63.200 -0.062 0.000 0.921 105 S HN 0.720 nan 8.310 nan 0.000 0.554 106 E N 1.171 121.225 120.200 -0.243 0.000 2.085 106 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 106 E C 2.362 178.920 176.600 -0.070 0.000 0.994 106 E CA 1.335 57.488 56.400 -0.412 0.000 0.801 106 E CB -0.514 28.705 29.700 -0.802 0.000 0.743 106 E HN 0.822 nan 8.360 nan 0.000 0.453 107 A N 1.485 124.271 122.820 -0.056 0.000 1.902 107 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 107 A C 2.030 179.643 177.584 0.049 0.000 1.181 107 A CA 1.252 53.298 52.037 0.014 0.000 0.623 107 A CB -0.263 18.735 19.000 -0.004 0.000 0.818 107 A HN 0.073 nan 8.150 nan 0.000 0.443 108 E N -0.205 120.014 120.200 0.032 0.000 2.106 108 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 108 E C 2.207 178.854 176.600 0.079 0.000 0.984 108 E CA 1.091 57.519 56.400 0.046 0.000 0.806 108 E CB -0.380 29.338 29.700 0.029 0.000 0.750 108 E HN 0.386 nan 8.360 nan 0.000 0.458 109 V N 1.483 121.462 119.914 0.109 0.000 2.295 109 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 109 V C 2.111 178.304 176.094 0.165 0.000 1.049 109 V CA 1.933 64.322 62.300 0.149 0.000 1.024 109 V CB -0.432 31.555 31.823 0.274 0.000 0.648 109 V HN 0.256 nan 8.190 nan 0.000 0.447 110 E N -0.173 120.157 120.200 0.216 0.000 2.077 110 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 110 E C 2.368 179.080 176.600 0.187 0.000 0.989 110 E CA 1.413 57.950 56.400 0.229 0.000 0.800 110 E CB -0.202 29.635 29.700 0.229 0.000 0.746 110 E HN 0.365 nan 8.360 nan 0.000 0.452 111 R N 1.177 121.757 120.500 0.133 0.000 2.075 111 R HA -0.057 4.282 4.340 -0.001 0.000 0.232 111 R C 2.032 178.392 176.300 0.100 0.000 1.126 111 R CA 1.588 57.749 56.100 0.102 0.000 0.963 111 R CB -0.626 29.708 30.300 0.055 0.000 0.858 111 R HN 0.144 nan 8.270 nan 0.000 0.435 112 A N 0.942 123.823 122.820 0.102 0.000 1.883 112 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 112 A C 2.058 179.751 177.584 0.182 0.000 1.186 112 A CA 1.633 53.760 52.037 0.149 0.000 0.624 112 A CB -0.559 18.514 19.000 0.123 0.000 0.822 112 A HN 0.307 nan 8.150 nan 0.000 0.444 113 I N -0.044 120.593 120.570 0.113 0.000 2.202 113 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 113 I C 2.357 178.562 176.117 0.147 0.000 1.091 113 I CA 1.881 63.237 61.300 0.094 0.000 1.368 113 I CB -1.227 36.832 38.000 0.099 0.000 1.058 113 I HN 0.450 nan 8.210 nan 0.000 0.410 114 K N 0.888 121.421 120.400 0.222 0.000 2.032 114 K HA -0.223 4.097 4.320 -0.001 0.000 0.209 114 K C 1.661 178.415 176.600 0.258 0.000 1.048 114 K CA 1.905 58.359 56.287 0.279 0.000 0.927 114 K CB 0.019 32.678 32.500 0.265 0.000 0.712 114 K HN 0.186 nan 8.250 nan 0.000 0.441 115 D N 0.239 120.774 120.400 0.225 0.000 2.144 115 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 115 D C 1.756 178.326 176.300 0.449 0.000 0.978 115 D CA 1.249 55.396 54.000 0.245 0.000 0.833 115 D CB -0.213 40.593 40.800 0.010 0.000 0.961 115 D HN 0.366 nan 8.370 nan 0.000 0.470 116 A N 0.279 123.361 122.820 0.437 0.000 1.902 116 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 116 A C 1.998 179.718 177.584 0.228 0.000 1.181 116 A CA 0.963 53.134 52.037 0.224 0.000 0.623 116 A CB -0.925 18.064 19.000 -0.018 0.000 0.818 116 A HN 0.115 nan 8.150 nan 0.000 0.443 117 F N -0.039 120.017 119.950 0.176 0.000 2.134 117 F HA -0.105 4.421 4.527 -0.001 0.000 0.299 117 F C 2.327 178.194 175.800 0.110 0.000 1.097 117 F CA 1.669 59.571 58.000 -0.164 0.000 1.264 117 F CB -0.603 37.982 39.000 -0.693 0.000 1.001 117 F HN 0.329 nan 8.300 nan 0.000 0.479 118 E N 0.613 121.026 120.200 0.355 0.000 2.160 118 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 118 E C 2.128 178.866 176.600 0.231 0.000 0.991 118 E CA 1.105 57.684 56.400 0.300 0.000 0.810 118 E CB -0.470 29.368 29.700 0.230 0.000 0.742 118 E HN 0.413 nan 8.360 nan 0.000 0.466 119 L N -1.046 120.274 121.223 0.162 0.000 2.042 119 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 119 L C 2.112 178.921 176.870 -0.100 0.000 1.076 119 L CA 1.609 56.424 54.840 -0.041 0.000 0.749 119 L CB -0.484 41.433 42.059 -0.236 0.000 0.893 119 L HN 0.325 nan 8.230 nan 0.000 0.432 120 W N -1.479 119.944 121.300 0.204 0.000 2.523 120 W HA -0.061 4.599 4.660 -0.001 0.000 0.278 120 W C 2.963 179.635 176.519 0.255 0.000 1.236 120 W CA 0.716 58.197 57.345 0.226 0.000 1.306 120 W CB -0.394 29.227 29.460 0.267 0.000 1.101 120 W HN -0.040 nan 8.180 nan 0.000 0.577 121 S N 0.732 116.755 115.700 0.539 0.000 2.382 121 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 121 S C 1.880 176.599 174.600 0.199 0.000 1.027 121 S CA 1.766 60.182 58.200 0.361 0.000 0.991 121 S CB -0.616 62.811 63.200 0.378 0.000 0.823 121 S HN 0.130 nan 8.310 nan 0.000 0.469 122 V N -0.897 119.119 119.914 0.170 0.000 3.380 122 V HA 0.474 4.593 4.120 -0.001 0.000 0.268 122 V C 1.427 177.574 176.094 0.089 0.000 1.168 122 V CA 1.092 63.453 62.300 0.102 0.000 1.156 122 V CB -0.583 31.283 31.823 0.072 0.000 0.785 122 V HN 0.453 nan 8.190 nan 0.000 0.487 123 A N 0.216 123.113 122.820 0.128 0.000 2.538 123 A HA 0.703 5.022 4.320 -0.001 0.000 0.269 123 A C 0.807 178.491 177.584 0.165 0.000 1.231 123 A CA 0.494 52.608 52.037 0.129 0.000 0.948 123 A CB -0.040 19.036 19.000 0.127 0.000 1.110 123 A HN 0.945 nan 8.150 nan 0.000 0.529 124 S N -1.917 113.873 115.700 0.149 0.000 2.643 124 S HA 0.615 5.084 4.470 -0.001 0.000 0.270 124 S C -3.017 171.613 174.600 0.050 0.000 1.166 124 S CA -0.775 57.501 58.200 0.127 0.000 0.815 124 S CB 0.948 64.232 63.200 0.140 0.000 1.139 124 S HN -0.104 nan 8.310 nan 0.000 0.472 125 P HA 0.348 nan 4.420 nan 0.000 0.253 125 P C -0.345 176.869 177.300 -0.144 0.000 1.260 125 P CA -0.071 63.006 63.100 -0.038 0.000 0.800 125 P CB -0.190 31.507 31.700 -0.005 0.000 1.162 126 L N 0.338 121.423 121.223 -0.232 0.000 2.397 126 L HA 0.264 4.603 4.340 -0.001 0.000 0.271 126 L C 0.486 177.030 176.870 -0.544 0.000 1.148 126 L CA -0.142 54.402 54.840 -0.494 0.000 0.825 126 L CB 0.410 42.070 42.059 -0.666 0.000 1.117 126 L HN -0.144 nan 8.230 nan 0.000 0.456 127 I N 2.560 122.724 120.570 -0.676 0.000 2.447 127 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 127 I C -0.892 174.820 176.117 -0.676 0.000 1.023 127 I CA -0.295 60.714 61.300 -0.484 0.000 1.083 127 I CB 1.641 39.490 38.000 -0.252 0.000 1.245 127 I HN 0.281 nan 8.210 nan 0.000 0.434 128 F N 3.407 123.261 119.950 -0.161 0.000 2.436 128 F HA 0.534 5.060 4.527 -0.001 0.000 0.340 128 F C 0.431 176.160 175.800 -0.118 0.000 1.113 128 F CA -0.536 57.312 58.000 -0.253 0.000 1.022 128 F CB 1.988 40.692 39.000 -0.494 0.000 1.128 128 F HN 0.225 nan 8.300 nan 0.000 0.466 129 T N 3.437 117.985 114.554 -0.009 0.000 2.841 129 T HA 0.345 4.695 4.350 -0.001 0.000 0.285 129 T C -0.449 174.025 174.700 -0.377 0.000 0.991 129 T CA -0.766 61.261 62.100 -0.121 0.000 0.966 129 T CB 1.334 70.121 68.868 -0.134 0.000 0.962 129 T HN 0.515 nan 8.240 nan 0.000 0.438 130 R N 3.815 123.992 120.500 -0.538 0.000 2.390 130 R HA 0.596 4.935 4.340 -0.001 0.000 0.291 130 R C -0.146 175.905 176.300 -0.415 0.000 1.070 130 R CA -0.482 55.088 56.100 -0.885 0.000 1.014 130 R CB 0.301 30.175 30.300 -0.710 0.000 1.007 130 R HN 0.748 nan 8.270 nan 0.000 0.466 131 I N 0.702 121.060 120.570 -0.355 0.000 2.603 131 I HA 0.365 4.535 4.170 -0.001 0.000 0.300 131 I C -0.010 176.037 176.117 -0.117 0.000 1.017 131 I CA -0.724 60.471 61.300 -0.176 0.000 1.098 131 I CB 2.636 40.561 38.000 -0.125 0.000 1.279 131 I HN 0.505 nan 8.210 nan 0.000 0.437 132 S N 2.056 117.721 115.700 -0.058 0.000 2.478 132 S HA 0.168 4.637 4.470 -0.001 0.000 0.222 132 S C 0.458 175.063 174.600 0.009 0.000 1.008 132 S CA 0.261 58.455 58.200 -0.011 0.000 0.928 132 S CB -0.104 63.099 63.200 0.006 0.000 0.781 132 S HN 0.666 nan 8.310 nan 0.000 0.518 133 Q N -1.169 118.631 119.800 -0.001 0.000 2.626 133 Q HA 0.567 4.906 4.340 -0.001 0.000 0.300 133 Q C 0.144 176.147 176.000 0.005 0.000 0.988 133 Q CA -0.135 55.676 55.803 0.013 0.000 0.761 133 Q CB 1.296 30.045 28.738 0.018 0.000 1.494 133 Q HN 0.344 nan 8.270 nan 0.000 0.439 134 G N 1.111 109.920 108.800 0.016 0.000 2.660 134 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.215 134 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.215 134 G C -0.977 173.935 174.900 0.019 0.000 1.345 134 G CA -0.146 44.962 45.100 0.014 0.000 0.877 134 G HN 0.492 nan 8.290 nan 0.000 0.549 135 E N 0.421 120.631 120.200 0.016 0.000 2.115 135 E HA 0.687 5.036 4.350 -0.001 0.000 0.282 135 E C 0.503 177.112 176.600 0.015 0.000 0.987 135 E CA 0.575 56.990 56.400 0.026 0.000 0.797 135 E CB 0.766 30.484 29.700 0.030 0.000 1.086 135 E HN 1.205 nan 8.360 nan 0.000 0.397 136 A N 3.741 126.575 122.820 0.024 0.000 2.288 136 A HA 0.369 4.689 4.320 -0.001 0.000 0.328 136 A C 0.528 178.128 177.584 0.027 0.000 1.123 136 A CA -0.515 51.524 52.037 0.003 0.000 0.861 136 A CB 0.698 19.701 19.000 0.005 0.000 1.272 136 A HN 0.713 nan 8.150 nan 0.000 0.490 137 D N -0.086 120.297 120.400 -0.028 0.000 2.097 137 D HA -0.039 4.600 4.640 -0.001 0.000 0.197 137 D C 0.178 176.525 176.300 0.079 0.000 0.984 137 D CA 1.712 55.692 54.000 -0.034 0.000 0.826 137 D CB 0.026 40.598 40.800 -0.381 0.000 0.973 137 D HN 0.474 nan 8.370 nan 0.000 0.460 138 I N 2.047 122.651 120.570 0.057 0.000 2.359 138 I HA 0.116 4.285 4.170 -0.001 0.000 0.284 138 I C -0.239 176.008 176.117 0.217 0.000 1.018 138 I CA -0.554 60.849 61.300 0.171 0.000 1.173 138 I CB 1.167 39.252 38.000 0.142 0.000 1.326 138 I HN -0.243 nan 8.210 nan 0.000 0.462 139 N N 7.172 126.011 118.700 0.232 0.000 2.514 139 N HA 0.479 5.219 4.740 -0.001 0.000 0.277 139 N C -0.660 175.028 175.510 0.296 0.000 1.126 139 N CA -0.074 53.120 53.050 0.242 0.000 0.978 139 N CB 2.074 40.707 38.487 0.245 0.000 1.106 139 N HN 0.411 nan 8.380 nan 0.000 0.461 140 I N 1.481 122.200 120.570 0.249 0.000 2.436 140 I HA 0.558 4.728 4.170 -0.001 0.000 0.289 140 I C -0.216 175.914 176.117 0.023 0.000 1.010 140 I CA -0.422 61.010 61.300 0.220 0.000 1.098 140 I CB 1.755 39.883 38.000 0.212 0.000 1.266 140 I HN 0.462 nan 8.210 nan 0.000 0.434 141 A N 5.270 128.041 122.820 -0.082 0.000 2.606 141 A HA 0.813 5.132 4.320 -0.001 0.000 0.293 141 A C -1.673 175.519 177.584 -0.654 0.000 1.082 141 A CA -0.474 51.305 52.037 -0.430 0.000 0.685 141 A CB 0.981 19.559 19.000 -0.703 0.000 1.284 141 A HN 0.421 nan 8.150 nan 0.000 0.408 142 F N 1.186 120.843 119.950 -0.488 0.000 2.404 142 F HA 0.677 5.203 4.527 -0.001 0.000 0.354 142 F C -0.620 174.963 175.800 -0.362 0.000 1.122 142 F CA 0.112 57.935 58.000 -0.296 0.000 1.080 142 F CB 1.223 40.124 39.000 -0.164 0.000 1.131 142 F HN 0.450 nan 8.300 nan 0.000 0.471 143 Y N 1.460 121.848 120.300 0.147 0.000 2.576 143 Y HA 0.452 5.002 4.550 -0.001 0.000 0.346 143 Y C -0.552 175.451 175.900 0.172 0.000 1.018 143 Y CA -1.544 56.598 58.100 0.071 0.000 1.050 143 Y CB 1.864 40.179 38.460 -0.242 0.000 1.280 143 Y HN 0.435 nan 8.280 nan 0.000 0.474 144 Q N 2.289 122.319 119.800 0.384 0.000 2.345 144 Q HA 0.617 4.957 4.340 -0.001 0.000 0.268 144 Q C 0.011 176.232 176.000 0.369 0.000 1.054 144 Q CA -0.860 55.145 55.803 0.336 0.000 0.835 144 Q CB 2.522 31.395 28.738 0.224 0.000 1.339 144 Q HN 0.728 nan 8.270 nan 0.000 0.447 145 R N 0.417 121.143 120.500 0.377 0.000 3.682 145 R HA -0.193 4.147 4.340 -0.001 0.000 0.519 145 R C -0.549 175.937 176.300 0.309 0.000 0.241 145 R CA 1.760 58.039 56.100 0.298 0.000 1.619 145 R CB -2.322 28.087 30.300 0.182 0.000 0.923 145 R HN 0.876 nan 8.270 nan 0.000 0.598 146 D N 3.162 123.659 120.400 0.162 0.000 2.417 146 D HA 0.088 4.728 4.640 -0.001 0.000 0.250 146 D C 1.046 177.389 176.300 0.071 0.000 1.166 146 D CA 0.575 54.605 54.000 0.051 0.000 0.881 146 D CB 0.056 40.860 40.800 0.008 0.000 1.164 146 D HN 0.564 nan 8.370 nan 0.000 0.467 147 H N 0.576 119.597 119.070 -0.081 0.000 2.885 147 H HA 0.336 4.892 4.556 -0.001 0.000 0.237 147 H C 0.887 176.057 175.328 -0.262 0.000 1.229 147 H CA -0.189 55.722 56.048 -0.229 0.000 0.947 147 H CB 0.032 29.588 29.762 -0.342 0.000 2.223 147 H HN 0.567 nan 8.280 nan 0.000 0.628 148 G N 2.607 111.237 108.800 -0.283 0.000 2.175 148 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.244 148 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.244 148 G C 0.318 175.116 174.900 -0.170 0.000 0.982 148 G CA 0.509 45.494 45.100 -0.191 0.000 0.641 148 G HN 0.605 nan 8.290 nan 0.000 0.527 149 D N -0.801 119.459 120.400 -0.234 0.000 2.513 149 D HA 0.258 4.897 4.640 -0.001 0.000 0.222 149 D C 0.931 177.176 176.300 -0.093 0.000 1.210 149 D CA -0.008 53.935 54.000 -0.095 0.000 0.825 149 D CB -0.365 40.501 40.800 0.108 0.000 1.037 149 D HN 0.198 nan 8.370 nan 0.000 0.506 150 N N -0.701 117.906 118.700 -0.155 0.000 2.863 150 N HA -0.184 4.555 4.740 -0.001 0.000 0.245 150 N C -1.044 174.388 175.510 -0.130 0.000 1.001 150 N CA 1.029 54.008 53.050 -0.118 0.000 0.901 150 N CB -1.544 36.899 38.487 -0.073 0.000 1.124 150 N HN 0.157 nan 8.380 nan 0.000 0.582 151 S N 0.882 116.471 115.700 -0.185 0.000 2.150 151 S HA 0.336 4.806 4.470 -0.001 0.000 0.171 151 S C -2.527 171.987 174.600 -0.143 0.000 1.620 151 S CA -0.820 57.276 58.200 -0.172 0.000 1.190 151 S CB 1.782 64.786 63.200 -0.327 0.000 1.102 151 S HN 0.157 nan 8.310 nan 0.000 0.464 152 P HA 0.214 nan 4.420 nan 0.000 0.271 152 P C -0.374 176.968 177.300 0.070 0.000 1.218 152 P CA -0.353 62.731 63.100 -0.028 0.000 0.780 152 P CB 0.440 32.151 31.700 0.018 0.000 0.901 153 F N 1.504 121.639 119.950 0.308 0.000 2.368 153 F HA 0.149 4.676 4.527 -0.001 0.000 0.308 153 F C 1.662 177.534 175.800 0.120 0.000 1.198 153 F CA 0.255 58.367 58.000 0.188 0.000 1.130 153 F CB 0.109 39.196 39.000 0.144 0.000 1.300 153 F HN 0.338 nan 8.300 nan 0.000 0.537 154 D N -1.289 119.303 120.400 0.320 0.000 2.563 154 D HA 0.342 4.981 4.640 -0.001 0.000 0.237 154 D C 0.675 177.039 176.300 0.107 0.000 1.282 154 D CA 0.373 54.474 54.000 0.169 0.000 0.816 154 D CB 0.029 40.908 40.800 0.131 0.000 1.066 154 D HN 0.771 nan 8.370 nan 0.000 0.501 155 G N 1.067 109.931 108.800 0.108 0.000 2.693 155 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 155 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 155 G C -2.648 172.253 174.900 0.002 0.000 1.354 155 G CA -0.784 44.348 45.100 0.053 0.000 0.873 155 G HN 0.214 nan 8.290 nan 0.000 0.562 156 P HA 0.143 nan 4.420 nan 0.000 0.264 156 P C 0.677 177.955 177.300 -0.037 0.000 1.183 156 P CA 0.914 63.989 63.100 -0.042 0.000 0.763 156 P CB 0.253 31.934 31.700 -0.030 0.000 0.807 157 N N 0.926 119.593 118.700 -0.056 0.000 4.875 157 N HA -0.242 4.497 4.740 -0.001 0.000 0.299 157 N C 0.890 176.345 175.510 -0.091 0.000 0.905 157 N CA 1.625 54.648 53.050 -0.045 0.000 1.035 157 N CB -1.536 36.970 38.487 0.032 0.000 0.829 157 N HN 0.787 nan 8.380 nan 0.000 0.545 158 G N 0.025 108.788 108.800 -0.062 0.000 2.591 158 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.298 158 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.298 158 G C 0.141 174.986 174.900 -0.091 0.000 1.195 158 G CA 0.609 45.682 45.100 -0.046 0.000 0.989 158 G HN 0.877 nan 8.290 nan 0.000 0.551 159 I N 2.208 122.764 120.570 -0.022 0.000 2.598 159 I HA 0.163 4.333 4.170 -0.001 0.000 0.284 159 I C 1.659 177.707 176.117 -0.115 0.000 1.140 159 I CA 0.035 61.340 61.300 0.008 0.000 1.420 159 I CB 0.651 38.765 38.000 0.191 0.000 1.387 159 I HN 0.416 nan 8.210 nan 0.000 0.553 160 L N 6.126 127.232 121.223 -0.195 0.000 2.357 160 L HA 0.474 4.813 4.340 -0.001 0.000 0.211 160 L C 0.792 177.540 176.870 -0.203 0.000 1.075 160 L CA 0.142 54.803 54.840 -0.297 0.000 0.830 160 L CB -0.132 41.673 42.059 -0.423 0.000 0.996 160 L HN 0.789 nan 8.230 nan 0.000 0.467 161 A N -0.742 121.995 122.820 -0.139 0.000 2.544 161 A HA 0.598 4.918 4.320 -0.001 0.000 0.291 161 A C -1.507 176.088 177.584 0.017 0.000 1.055 161 A CA -0.604 51.298 52.037 -0.224 0.000 0.651 161 A CB 0.914 19.617 19.000 -0.494 0.000 1.296 161 A HN 0.325 nan 8.150 nan 0.000 0.431 162 H N -1.167 117.938 119.070 0.058 0.000 2.990 162 H HA 0.889 5.444 4.556 -0.001 0.000 0.336 162 H C -0.685 174.521 175.328 -0.203 0.000 1.306 162 H CA -0.690 55.320 56.048 -0.063 0.000 1.118 162 H CB 1.605 31.300 29.762 -0.111 0.000 1.856 162 H HN 1.777 nan 8.280 nan 0.000 0.538 163 A N 1.125 123.901 122.820 -0.075 0.000 2.587 163 A HA 0.608 4.927 4.320 -0.001 0.000 0.293 163 A C -2.010 175.371 177.584 -0.340 0.000 1.087 163 A CA -0.771 51.211 52.037 -0.092 0.000 0.692 163 A CB 1.629 20.692 19.000 0.105 0.000 1.291 163 A HN 0.406 nan 8.150 nan 0.000 0.407 164 F N 1.127 121.048 119.950 -0.047 0.000 2.422 164 F HA 0.461 4.987 4.527 -0.001 0.000 0.333 164 F C 1.159 176.945 175.800 -0.023 0.000 1.095 164 F CA -0.238 57.718 58.000 -0.074 0.000 1.038 164 F CB 1.697 40.654 39.000 -0.073 0.000 1.156 164 F HN 0.738 nan 8.300 nan 0.000 0.483 165 Q N 2.405 122.251 119.800 0.077 0.000 2.474 165 Q HA 0.265 4.604 4.340 -0.001 0.000 0.256 165 Q C -2.649 173.305 176.000 -0.078 0.000 1.048 165 Q CA -1.825 53.976 55.803 -0.005 0.000 0.922 165 Q CB -0.290 28.407 28.738 -0.068 0.000 1.288 165 Q HN 0.258 nan 8.270 nan 0.000 0.484 166 P HA 0.113 nan 4.420 nan 0.000 0.264 166 P C -0.350 176.543 177.300 -0.678 0.000 1.183 166 P CA 0.903 63.495 63.100 -0.847 0.000 0.763 166 P CB 0.440 31.438 31.700 -1.172 0.000 0.807 167 G N 1.288 109.620 108.800 -0.780 0.000 2.320 167 G HA2 0.132 4.092 3.960 -0.001 0.000 0.297 167 G HA3 0.132 4.092 3.960 -0.001 0.000 0.297 167 G C -1.642 173.158 174.900 -0.166 0.000 1.344 167 G CA -0.778 44.100 45.100 -0.370 0.000 0.851 167 G HN 0.410 nan 8.290 nan 0.000 0.567 168 Q N -0.437 119.325 119.800 -0.062 0.000 2.382 168 Q HA 0.478 4.818 4.340 -0.001 0.000 0.229 168 Q C 1.330 177.339 176.000 0.015 0.000 1.006 168 Q CA 0.713 56.531 55.803 0.024 0.000 0.916 168 Q CB 1.070 29.817 28.738 0.015 0.000 1.235 168 Q HN 1.989 nan 8.270 nan 0.000 0.512 169 G N 1.030 109.853 108.800 0.039 0.000 2.596 169 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.304 169 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.304 169 G C 0.637 175.531 174.900 -0.008 0.000 1.189 169 G CA 0.489 45.593 45.100 0.008 0.000 0.986 169 G HN 0.666 nan 8.290 nan 0.000 0.548 170 I N 3.673 124.175 120.570 -0.114 0.000 2.567 170 I HA 0.230 4.400 4.170 -0.001 0.000 0.257 170 I C 2.122 178.113 176.117 -0.210 0.000 1.184 170 I CA 1.671 62.805 61.300 -0.276 0.000 1.451 170 I CB -0.786 36.843 38.000 -0.619 0.000 1.089 170 I HN 0.936 nan 8.210 nan 0.000 0.441 171 G N -0.104 108.655 108.800 -0.068 0.000 2.321 171 G HA2 0.311 4.271 3.960 -0.001 0.000 0.237 171 G HA3 0.311 4.271 3.960 -0.001 0.000 0.237 171 G C 1.113 176.148 174.900 0.225 0.000 1.282 171 G CA 0.121 45.242 45.100 0.036 0.000 0.886 171 G HN 0.862 nan 8.290 nan 0.000 0.528 172 G N 2.153 111.142 108.800 0.316 0.000 2.267 172 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 172 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 172 G C 0.324 175.467 174.900 0.404 0.000 0.998 172 G CA 0.506 45.919 45.100 0.521 0.000 0.620 172 G HN 0.832 nan 8.290 nan 0.000 0.529 173 D N 1.230 121.825 120.400 0.324 0.000 2.399 173 D HA 0.580 5.220 4.640 -0.001 0.000 0.241 173 D C 0.518 176.982 176.300 0.274 0.000 1.133 173 D CA 1.130 55.299 54.000 0.282 0.000 0.890 173 D CB 1.287 42.200 40.800 0.188 0.000 1.201 173 D HN 0.902 nan 8.370 nan 0.000 0.432 174 A N 2.390 125.364 122.820 0.258 0.000 2.330 174 A HA 0.516 4.836 4.320 -0.001 0.000 0.313 174 A C -1.017 176.649 177.584 0.137 0.000 1.124 174 A CA -0.648 51.468 52.037 0.132 0.000 0.774 174 A CB 0.640 19.797 19.000 0.263 0.000 1.198 174 A HN 0.681 nan 8.150 nan 0.000 0.465 175 H N 0.687 119.744 119.070 -0.021 0.000 2.495 175 H HA 0.615 5.171 4.556 -0.001 0.000 0.348 175 H C -1.552 173.523 175.328 -0.422 0.000 1.113 175 H CA -0.524 55.517 56.048 -0.012 0.000 1.195 175 H CB 1.901 31.860 29.762 0.329 0.000 1.521 175 H HN 0.573 nan 8.280 nan 0.000 0.509 176 F N 0.736 120.549 119.950 -0.229 0.000 2.520 176 F HA 0.107 4.634 4.527 -0.001 0.000 0.322 176 F C 0.246 175.761 175.800 -0.475 0.000 1.103 176 F CA -1.048 56.667 58.000 -0.475 0.000 0.926 176 F CB 1.398 39.796 39.000 -1.003 0.000 1.154 176 F HN 0.511 nan 8.300 nan 0.000 0.453 177 D N 2.318 122.361 120.400 -0.595 0.000 2.363 177 D HA 0.176 4.816 4.640 -0.001 0.000 0.263 177 D C 0.950 177.343 176.300 0.154 0.000 1.258 177 D CA 0.263 53.839 54.000 -0.705 0.000 0.907 177 D CB 1.481 41.780 40.800 -0.835 0.000 1.107 177 D HN 0.686 nan 8.370 nan 0.000 0.495 178 A N 4.331 127.274 122.820 0.206 0.000 2.125 178 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 178 A C 1.654 179.355 177.584 0.195 0.000 1.156 178 A CA 0.963 53.196 52.037 0.327 0.000 0.671 178 A CB -0.181 18.972 19.000 0.256 0.000 0.794 178 A HN 0.705 nan 8.150 nan 0.000 0.459 179 E N 0.266 120.521 120.200 0.091 0.000 2.489 179 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 179 E C -0.254 176.298 176.600 -0.080 0.000 1.057 179 E CA -0.123 56.288 56.400 0.018 0.000 0.866 179 E CB 0.186 29.900 29.700 0.024 0.000 0.916 179 E HN 0.542 nan 8.360 nan 0.000 0.500 180 E N 1.039 121.129 120.200 -0.184 0.000 2.349 180 E HA 0.127 4.476 4.350 -0.001 0.000 0.262 180 E C -0.186 176.124 176.600 -0.483 0.000 1.088 180 E CA -0.083 56.035 56.400 -0.469 0.000 0.899 180 E CB 0.974 30.031 29.700 -1.071 0.000 1.044 180 E HN -0.173 nan 8.360 nan 0.000 0.420 181 T N 2.083 116.396 114.554 -0.401 0.000 2.761 181 T HA 0.204 4.553 4.350 -0.001 0.000 0.296 181 T C -0.445 174.015 174.700 -0.401 0.000 0.934 181 T CA -0.192 61.731 62.100 -0.296 0.000 1.091 181 T CB 0.010 68.759 68.868 -0.198 0.000 0.896 181 T HN 0.201 nan 8.240 nan 0.000 0.515 182 W N 2.554 123.862 121.300 0.013 0.000 2.469 182 W HA 0.518 5.178 4.660 -0.001 0.000 0.320 182 W C 0.792 177.315 176.519 0.006 0.000 1.086 182 W CA -0.777 56.591 57.345 0.038 0.000 1.211 182 W CB 1.302 30.790 29.460 0.047 0.000 1.298 182 W HN 0.658 nan 8.180 nan 0.000 0.525 183 T N -0.810 113.914 114.554 0.284 0.000 2.887 183 T HA 0.357 4.707 4.350 -0.001 0.000 0.292 183 T C -0.133 174.673 174.700 0.176 0.000 1.087 183 T CA -1.000 61.190 62.100 0.149 0.000 1.009 183 T CB 1.593 70.488 68.868 0.046 0.000 1.203 183 T HN 0.418 nan 8.240 nan 0.000 0.518 184 N N -0.224 118.544 118.700 0.113 0.000 2.401 184 N HA 0.258 4.997 4.740 -0.001 0.000 0.264 184 N C 0.090 175.657 175.510 0.096 0.000 1.238 184 N CA -0.227 52.895 53.050 0.120 0.000 0.889 184 N CB 0.334 38.867 38.487 0.077 0.000 1.196 184 N HN 0.959 nan 8.380 nan 0.000 0.511 185 T N -4.208 110.383 114.554 0.062 0.000 2.645 185 T HA 0.379 4.728 4.350 -0.001 0.000 0.273 185 T C 0.918 175.479 174.700 -0.231 0.000 0.960 185 T CA -0.009 62.076 62.100 -0.026 0.000 1.051 185 T CB 0.621 69.444 68.868 -0.076 0.000 1.366 185 T HN -0.011 nan 8.240 nan 0.000 0.536 186 S N -0.202 115.174 115.700 -0.540 0.000 2.515 186 S HA 0.309 4.779 4.470 -0.001 0.000 0.231 186 S C 1.139 175.287 174.600 -0.754 0.000 0.987 186 S CA -0.039 57.354 58.200 -1.347 0.000 0.936 186 S CB -1.000 61.630 63.200 -0.951 0.000 0.766 186 S HN 1.146 nan 8.310 nan 0.000 0.528 187 A N 2.372 124.958 122.820 -0.390 0.000 2.462 187 A HA 0.408 4.728 4.320 -0.001 0.000 0.243 187 A C 0.143 177.555 177.584 -0.287 0.000 1.076 187 A CA -0.631 51.235 52.037 -0.284 0.000 0.773 187 A CB -0.102 18.775 19.000 -0.205 0.000 1.010 187 A HN 0.398 nan 8.150 nan 0.000 0.493 188 N N 0.863 119.317 118.700 -0.411 0.000 2.412 188 N HA 0.201 4.941 4.740 -0.001 0.000 0.258 188 N C -1.226 173.859 175.510 -0.707 0.000 1.236 188 N CA 1.007 53.561 53.050 -0.828 0.000 0.882 188 N CB -0.101 37.545 38.487 -1.401 0.000 1.066 188 N HN 0.524 nan 8.380 nan 0.000 0.465 189 Y N 0.171 120.277 120.300 -0.323 0.000 2.364 189 Y HA 0.248 4.797 4.550 -0.001 0.000 0.340 189 Y C 0.804 176.756 175.900 0.087 0.000 0.975 189 Y CA -0.958 56.940 58.100 -0.336 0.000 1.089 189 Y CB 1.117 39.153 38.460 -0.706 0.000 1.192 189 Y HN 0.417 nan 8.280 nan 0.000 0.454 190 N N 3.532 122.498 118.700 0.442 0.000 2.431 190 N HA -0.049 4.691 4.740 -0.001 0.000 0.265 190 N C 0.768 176.583 175.510 0.508 0.000 1.184 190 N CA 0.100 53.442 53.050 0.487 0.000 0.943 190 N CB 0.847 39.701 38.487 0.611 0.000 1.080 190 N HN 0.842 nan 8.380 nan 0.000 0.477 191 L N 6.718 128.208 121.223 0.445 0.000 2.046 191 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 191 L C 1.888 178.826 176.870 0.115 0.000 1.077 191 L CA 1.635 56.620 54.840 0.242 0.000 0.747 191 L CB -0.955 41.142 42.059 0.063 0.000 0.896 191 L HN 0.652 nan 8.230 nan 0.000 0.432 192 F N -0.174 119.801 119.950 0.042 0.000 2.095 192 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 192 F C 1.976 177.756 175.800 -0.033 0.000 1.104 192 F CA 2.061 60.050 58.000 -0.019 0.000 1.232 192 F CB -0.554 38.449 39.000 0.005 0.000 0.987 192 F HN 0.077 nan 8.300 nan 0.000 0.475 193 L N -0.541 120.512 121.223 -0.284 0.000 2.056 193 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 193 L C 2.423 179.215 176.870 -0.130 0.000 1.078 193 L CA 0.997 55.584 54.840 -0.421 0.000 0.749 193 L CB -0.833 41.103 42.059 -0.205 0.000 0.901 193 L HN 0.062 nan 8.230 nan 0.000 0.433 194 V N 0.109 120.093 119.914 0.117 0.000 2.307 194 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 194 V C 2.771 178.883 176.094 0.029 0.000 1.045 194 V CA 1.798 64.203 62.300 0.175 0.000 1.024 194 V CB -0.884 31.169 31.823 0.383 0.000 0.651 194 V HN 0.469 nan 8.190 nan 0.000 0.449 195 A N 0.084 122.848 122.820 -0.094 0.000 1.908 195 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 195 A C 2.445 179.570 177.584 -0.765 0.000 1.181 195 A CA 2.203 53.946 52.037 -0.490 0.000 0.627 195 A CB -0.849 17.754 19.000 -0.661 0.000 0.818 195 A HN 0.582 nan 8.150 nan 0.000 0.445 196 A N -0.771 121.795 122.820 -0.424 0.000 1.883 196 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 196 A C 2.017 179.699 177.584 0.164 0.000 1.186 196 A CA 2.220 54.173 52.037 -0.140 0.000 0.624 196 A CB -0.992 17.788 19.000 -0.366 0.000 0.822 196 A HN 0.844 nan 8.150 nan 0.000 0.444 197 H N -0.426 118.621 119.070 -0.038 0.000 2.293 197 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 197 H C 1.994 177.276 175.328 -0.078 0.000 1.082 197 H CA 1.872 57.935 56.048 0.026 0.000 1.308 197 H CB 0.051 29.826 29.762 0.022 0.000 1.375 197 H HN 0.384 nan 8.280 nan 0.000 0.495 198 E N 0.268 120.484 120.200 0.028 0.000 2.085 198 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 198 E C 2.060 178.655 176.600 -0.009 0.000 0.994 198 E CA 0.789 57.175 56.400 -0.022 0.000 0.801 198 E CB -0.440 29.114 29.700 -0.243 0.000 0.743 198 E HN 0.532 nan 8.360 nan 0.000 0.453 199 F N 0.786 120.675 119.950 -0.101 0.000 2.365 199 F HA 0.026 4.552 4.527 -0.001 0.000 0.300 199 F C 2.409 177.919 175.800 -0.484 0.000 1.090 199 F CA 0.732 58.592 58.000 -0.234 0.000 1.408 199 F CB -1.398 37.380 39.000 -0.370 0.000 1.060 199 F HN 0.056 nan 8.300 nan 0.000 0.534 200 G N -0.283 108.268 108.800 -0.415 0.000 2.446 200 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 200 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 200 G C 1.616 176.259 174.900 -0.430 0.000 1.168 200 G CA 1.019 45.631 45.100 -0.813 0.000 0.771 200 G HN 0.337 nan 8.290 nan 0.000 0.551 201 H N 0.893 119.845 119.070 -0.195 0.000 2.353 201 H HA -0.018 4.538 4.556 -0.001 0.000 0.300 201 H C 3.019 178.335 175.328 -0.019 0.000 1.090 201 H CA 1.388 57.360 56.048 -0.128 0.000 1.327 201 H CB -0.625 29.058 29.762 -0.132 0.000 1.383 201 H HN 0.282 nan 8.280 nan 0.000 0.508 202 S N 0.520 116.337 115.700 0.195 0.000 2.420 202 S HA -0.080 4.389 4.470 -0.001 0.000 0.237 202 S C 2.176 177.021 174.600 0.409 0.000 1.023 202 S CA 0.787 59.174 58.200 0.311 0.000 0.991 202 S CB -0.131 63.285 63.200 0.360 0.000 0.792 202 S HN 0.296 nan 8.310 nan 0.000 0.488 203 L N -0.400 120.957 121.223 0.223 0.000 2.585 203 L HA 0.318 4.657 4.340 -0.001 0.000 0.226 203 L C 1.603 178.636 176.870 0.271 0.000 1.113 203 L CA 0.426 55.471 54.840 0.340 0.000 0.876 203 L CB 0.121 42.242 42.059 0.103 0.000 1.072 203 L HN 0.477 nan 8.230 nan 0.000 0.468 204 G N -0.088 108.765 108.800 0.088 0.000 2.183 204 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.168 204 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.168 204 G C -0.250 174.639 174.900 -0.018 0.000 1.008 204 G CA -0.677 44.429 45.100 0.010 0.000 0.677 204 G HN 0.037 nan 8.290 nan 0.000 0.498 205 L N 1.382 122.583 121.223 -0.038 0.000 2.375 205 L HA 0.829 5.169 4.340 -0.001 0.000 0.271 205 L C 0.982 177.868 176.870 0.027 0.000 1.107 205 L CA 0.396 55.213 54.840 -0.039 0.000 0.806 205 L CB 1.308 43.306 42.059 -0.102 0.000 1.146 205 L HN 0.404 nan 8.230 nan 0.000 0.447 206 A N 1.177 124.011 122.820 0.023 0.000 2.298 206 A HA 0.510 4.829 4.320 -0.001 0.000 0.302 206 A C -0.337 177.293 177.584 0.076 0.000 1.177 206 A CA -0.448 51.606 52.037 0.029 0.000 0.912 206 A CB 0.022 19.020 19.000 -0.003 0.000 1.331 206 A HN 0.763 nan 8.150 nan 0.000 0.504 207 H N -0.296 118.864 119.070 0.151 0.000 2.790 207 H HA 0.318 4.873 4.556 -0.001 0.000 0.358 207 H C 0.429 175.812 175.328 0.091 0.000 1.103 207 H CA 0.691 56.812 56.048 0.121 0.000 1.426 207 H CB 0.758 30.586 29.762 0.109 0.000 1.424 207 H HN 0.559 nan 8.280 nan 0.000 0.599 208 S N 0.405 116.265 115.700 0.267 0.000 2.608 208 S HA 0.106 4.575 4.470 -0.001 0.000 0.291 208 S C 1.082 175.832 174.600 0.250 0.000 1.146 208 S CA -0.381 57.949 58.200 0.217 0.000 1.043 208 S CB 0.923 64.250 63.200 0.211 0.000 1.037 208 S HN 0.739 nan 8.310 nan 0.000 0.520 209 S N 1.849 117.677 115.700 0.214 0.000 2.548 209 S HA 0.098 4.567 4.470 -0.001 0.000 0.215 209 S C 0.247 175.016 174.600 0.281 0.000 0.976 209 S CA -0.170 58.179 58.200 0.249 0.000 0.908 209 S CB -0.204 63.085 63.200 0.149 0.000 0.781 209 S HN 0.733 nan 8.310 nan 0.000 0.519 210 D N 3.679 124.202 120.400 0.204 0.000 2.338 210 D HA 0.206 4.846 4.640 -0.001 0.000 0.255 210 D C -1.473 174.776 176.300 -0.084 0.000 1.237 210 D CA -2.105 51.935 54.000 0.066 0.000 0.883 210 D CB 1.622 42.453 40.800 0.051 0.000 1.087 210 D HN 0.094 nan 8.370 nan 0.000 0.485 211 P HA -0.032 nan 4.420 nan 0.000 0.228 211 P C 1.029 178.022 177.300 -0.513 0.000 1.151 211 P CA 0.518 63.036 63.100 -0.971 0.000 0.770 211 P CB 0.285 31.590 31.700 -0.658 0.000 0.786 212 G N -0.664 107.995 108.800 -0.234 0.000 2.939 212 G HA2 0.293 4.252 3.960 -0.001 0.000 0.210 212 G HA3 0.293 4.252 3.960 -0.001 0.000 0.210 212 G C 0.630 175.501 174.900 -0.047 0.000 1.160 212 G CA 0.225 45.251 45.100 -0.124 0.000 0.770 212 G HN 0.435 nan 8.290 nan 0.000 0.543 213 A N 0.126 122.945 122.820 -0.002 0.000 2.340 213 A HA 0.538 4.857 4.320 -0.001 0.000 0.268 213 A C 1.329 178.996 177.584 0.138 0.000 1.100 213 A CA -0.548 51.536 52.037 0.078 0.000 0.803 213 A CB 0.790 19.866 19.000 0.127 0.000 1.043 213 A HN 0.277 nan 8.150 nan 0.000 0.488 214 L N 1.935 123.241 121.223 0.138 0.000 2.079 214 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 214 L C 1.778 178.832 176.870 0.307 0.000 1.081 214 L CA 1.981 56.934 54.840 0.187 0.000 0.752 214 L CB -0.391 41.748 42.059 0.133 0.000 0.896 214 L HN 0.679 nan 8.230 nan 0.000 0.433 215 M N -1.245 118.500 119.600 0.243 0.000 2.682 215 M HA 0.004 4.483 4.480 -0.001 0.000 0.235 215 M C 0.041 176.551 176.300 0.350 0.000 1.114 215 M CA -0.260 55.154 55.300 0.190 0.000 1.053 215 M CB -1.655 31.001 32.600 0.094 0.000 1.599 215 M HN 0.155 nan 8.290 nan 0.000 0.520 216 Y N 2.805 123.213 120.300 0.181 0.000 2.702 216 Y HA 0.010 4.560 4.550 -0.001 0.000 0.336 216 Y C -1.351 174.547 175.900 -0.003 0.000 1.235 216 Y CA -0.962 57.187 58.100 0.083 0.000 1.492 216 Y CB 0.389 38.874 38.460 0.042 0.000 1.308 216 Y HN 0.069 nan 8.280 nan 0.000 0.589 217 P HA -0.103 nan 4.420 nan 0.000 0.220 217 P C -0.914 176.130 177.300 -0.425 0.000 1.148 217 P CA 1.477 64.096 63.100 -0.803 0.000 0.803 217 P CB 0.236 31.472 31.700 -0.775 0.000 0.782 218 N N -1.456 117.077 118.700 -0.278 0.000 2.399 218 N HA 0.210 4.949 4.740 -0.001 0.000 0.295 218 N C -0.841 174.747 175.510 0.131 0.000 1.048 218 N CA -0.858 52.178 53.050 -0.023 0.000 0.886 218 N CB 0.835 39.358 38.487 0.060 0.000 1.185 218 N HN -0.070 nan 8.380 nan 0.000 0.487 219 Y N 2.093 122.388 120.300 -0.009 0.000 2.511 219 Y HA 0.303 4.852 4.550 -0.001 0.000 0.332 219 Y C -0.544 175.425 175.900 0.116 0.000 1.177 219 Y CA -0.349 57.777 58.100 0.043 0.000 1.422 219 Y CB 0.374 38.868 38.460 0.056 0.000 1.271 219 Y HN 0.522 nan 8.280 nan 0.000 0.550 220 A N 7.188 129.726 122.820 -0.470 0.000 2.408 220 A HA 0.426 4.745 4.320 -0.001 0.000 0.295 220 A C -1.631 175.587 177.584 -0.611 0.000 1.040 220 A CA -0.716 51.097 52.037 -0.372 0.000 0.707 220 A CB 0.309 19.229 19.000 -0.134 0.000 1.235 220 A HN 0.748 nan 8.150 nan 0.000 0.418 221 F N 2.043 121.679 119.950 -0.523 0.000 2.518 221 F HA 0.584 5.110 4.527 -0.001 0.000 0.359 221 F C 0.506 176.198 175.800 -0.179 0.000 1.118 221 F CA 0.708 58.512 58.000 -0.326 0.000 1.287 221 F CB 0.597 39.555 39.000 -0.069 0.000 1.132 221 F HN 0.609 nan 8.300 nan 0.000 0.587 222 R N 3.422 123.193 120.500 -1.215 0.000 2.686 222 R HA 0.282 4.621 4.340 -0.001 0.000 0.283 222 R C -1.015 174.594 176.300 -1.151 0.000 0.978 222 R CA -0.947 54.664 56.100 -0.816 0.000 0.897 222 R CB 1.321 31.412 30.300 -0.349 0.000 1.192 222 R HN 0.486 nan 8.270 nan 0.000 0.457 223 E N 1.316 121.227 120.200 -0.483 0.000 2.558 223 E HA -0.060 4.290 4.350 -0.001 0.000 0.255 223 E C 0.553 177.110 176.600 -0.073 0.000 0.968 223 E CA 0.621 56.920 56.400 -0.169 0.000 0.939 223 E CB 0.601 30.317 29.700 0.027 0.000 0.921 223 E HN 0.791 nan 8.360 nan 0.000 0.477 224 T N -1.431 113.136 114.554 0.021 0.000 3.051 224 T HA -0.096 4.253 4.350 -0.001 0.000 0.255 224 T C 1.764 176.505 174.700 0.067 0.000 1.085 224 T CA 0.594 62.749 62.100 0.091 0.000 1.109 224 T CB 0.004 68.945 68.868 0.122 0.000 0.921 224 T HN 0.342 nan 8.240 nan 0.000 0.488 225 S N 3.031 118.763 115.700 0.053 0.000 2.370 225 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 225 S C 1.558 176.174 174.600 0.027 0.000 1.033 225 S CA 1.068 59.279 58.200 0.018 0.000 1.011 225 S CB -0.569 62.647 63.200 0.026 0.000 0.852 225 S HN 0.488 nan 8.310 nan 0.000 0.457 226 N N 0.016 118.750 118.700 0.057 0.000 2.282 226 N HA 0.238 4.978 4.740 -0.001 0.000 0.240 226 N C -0.856 174.694 175.510 0.068 0.000 1.182 226 N CA -0.279 52.797 53.050 0.044 0.000 0.874 226 N CB 0.068 38.566 38.487 0.018 0.000 1.126 226 N HN 0.515 nan 8.380 nan 0.000 0.516 227 Y N 2.717 123.024 120.300 0.011 0.000 2.620 227 Y HA 0.082 4.632 4.550 -0.001 0.000 0.330 227 Y C 0.689 176.610 175.900 0.036 0.000 1.186 227 Y CA -0.188 57.931 58.100 0.032 0.000 1.467 227 Y CB 0.388 38.926 38.460 0.129 0.000 1.262 227 Y HN 0.040 nan 8.280 nan 0.000 0.550 228 S N 5.319 120.667 115.700 -0.587 0.000 2.627 228 S HA 0.546 5.015 4.470 -0.001 0.000 0.283 228 S C -1.130 173.026 174.600 -0.739 0.000 1.127 228 S CA -1.233 56.696 58.200 -0.452 0.000 0.863 228 S CB 1.091 64.150 63.200 -0.234 0.000 1.121 228 S HN 0.711 nan 8.310 nan 0.000 0.479 229 L N 2.034 122.978 121.223 -0.466 0.000 2.601 229 L HA 0.207 4.547 4.340 -0.001 0.000 0.277 229 L C -2.059 174.605 176.870 -0.343 0.000 1.219 229 L CA -1.186 53.392 54.840 -0.437 0.000 0.915 229 L CB -0.208 41.620 42.059 -0.386 0.000 1.160 229 L HN 0.524 nan 8.230 nan 0.000 0.494 230 P HA -0.037 nan 4.420 nan 0.000 0.268 230 P C 0.094 177.334 177.300 -0.100 0.000 1.208 230 P CA -0.200 62.799 63.100 -0.167 0.000 0.777 230 P CB 0.579 32.222 31.700 -0.094 0.000 0.875 231 Q N 1.493 121.253 119.800 -0.068 0.000 2.170 231 Q HA -0.217 4.122 4.340 -0.001 0.000 0.203 231 Q C 1.526 177.528 176.000 0.004 0.000 0.976 231 Q CA 1.921 57.705 55.803 -0.032 0.000 0.858 231 Q CB -0.886 27.837 28.738 -0.025 0.000 0.907 231 Q HN 0.493 nan 8.270 nan 0.000 0.433 232 D N -0.499 119.909 120.400 0.012 0.000 2.149 232 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 232 D C 1.008 177.358 176.300 0.083 0.000 0.990 232 D CA 1.556 55.584 54.000 0.047 0.000 0.839 232 D CB 0.036 40.868 40.800 0.053 0.000 0.948 232 D HN 0.333 nan 8.370 nan 0.000 0.460 233 D N -0.284 120.164 120.400 0.080 0.000 2.162 233 D HA -0.073 4.567 4.640 -0.001 0.000 0.203 233 D C 2.310 178.728 176.300 0.197 0.000 0.967 233 D CA 0.429 54.527 54.000 0.164 0.000 0.840 233 D CB 0.023 40.874 40.800 0.085 0.000 0.972 233 D HN 0.382 nan 8.370 nan 0.000 0.482 234 I N 1.760 122.380 120.570 0.084 0.000 2.163 234 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 234 I C 1.965 178.159 176.117 0.128 0.000 1.085 234 I CA 1.124 62.485 61.300 0.101 0.000 1.347 234 I CB -0.188 37.832 38.000 0.033 0.000 1.044 234 I HN -0.157 nan 8.210 nan 0.000 0.408 235 D N 1.001 121.459 120.400 0.096 0.000 2.104 235 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 235 D C 2.185 178.551 176.300 0.110 0.000 0.994 235 D CA 1.676 55.729 54.000 0.088 0.000 0.830 235 D CB -0.685 40.154 40.800 0.065 0.000 0.959 235 D HN 0.420 nan 8.370 nan 0.000 0.452 236 G N 0.692 109.576 108.800 0.139 0.000 2.421 236 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 236 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 236 G C 1.684 176.686 174.900 0.171 0.000 1.171 236 G CA 0.501 45.687 45.100 0.143 0.000 0.775 236 G HN 0.263 nan 8.290 nan 0.000 0.543 237 I N 0.085 120.819 120.570 0.273 0.000 2.439 237 I HA -0.045 4.125 4.170 -0.001 0.000 0.251 237 I C 2.702 178.991 176.117 0.285 0.000 1.139 237 I CA 0.960 62.462 61.300 0.336 0.000 1.438 237 I CB -0.088 38.221 38.000 0.515 0.000 1.085 237 I HN 0.106 nan 8.210 nan 0.000 0.427 238 Q N 0.316 120.241 119.800 0.210 0.000 2.124 238 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 238 Q C 2.317 178.379 176.000 0.103 0.000 0.977 238 Q CA 1.603 57.498 55.803 0.155 0.000 0.850 238 Q CB -0.419 28.389 28.738 0.116 0.000 0.901 238 Q HN 0.638 nan 8.270 nan 0.000 0.429 239 A N 0.602 123.469 122.820 0.078 0.000 1.972 239 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 239 A C 2.030 179.600 177.584 -0.023 0.000 1.169 239 A CA 0.957 53.012 52.037 0.030 0.000 0.635 239 A CB -0.410 18.605 19.000 0.026 0.000 0.810 239 A HN 0.290 nan 8.150 nan 0.000 0.446 240 I N -3.062 117.476 120.570 -0.053 0.000 2.339 240 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 240 I C 1.709 177.598 176.117 -0.380 0.000 1.096 240 I CA 1.116 62.250 61.300 -0.277 0.000 1.408 240 I CB -0.135 37.596 38.000 -0.450 0.000 1.092 240 I HN 0.339 nan 8.210 nan 0.000 0.423 241 Y N 0.766 121.104 120.300 0.064 0.000 2.467 241 Y HA 0.369 4.919 4.550 0.000 0.000 0.250 241 Y C 1.453 177.386 175.900 0.054 0.000 1.155 241 Y CA -0.501 57.638 58.100 0.064 0.000 1.249 241 Y CB -0.110 38.400 38.460 0.083 0.000 1.146 241 Y HN -0.040 nan 8.280 nan 0.000 0.524 242 G N 0.000 108.891 108.800 0.152 0.000 5.446 242 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 242 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 242 G CA 0.000 45.161 45.100 0.101 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925