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 1hfc_1_A DATA FIRST_RESID 107 DATA SEQUENCE PRWEQTHLTY RIENYTPDLP RADVDHAIEK AFQLWSNVTP LTFTKVSEGQ DATA SEQUENCE ADIMISFVRG DHRDNSPFDG PGGNLAHAFQ PGPGIGGDAH FDEDERWTNN DATA SEQUENCE FREYNLHRVA AHELGHSLGL SHSTDIGALM YPSYTFSGDV QLAQDDIDGI DATA SEQUENCE QAIYGRS 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 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P C 0.000 177.179 177.300 -0.202 0.000 1.155 107 P CA 0.000 62.998 63.100 -0.171 0.000 0.800 107 P CB 0.000 31.593 31.700 -0.178 0.000 0.726 108 R N -0.022 120.349 120.500 -0.215 0.000 2.716 108 R HA 0.594 4.934 4.340 0.000 0.000 0.271 108 R C -1.639 174.601 176.300 -0.101 0.000 1.028 108 R CA -1.015 54.993 56.100 -0.153 0.000 0.883 108 R CB 0.843 31.023 30.300 -0.199 0.000 1.250 108 R HN 0.329 nan 8.270 nan 0.000 0.465 109 W N 1.802 123.260 121.300 0.262 0.000 2.272 109 W HA 0.178 4.838 4.660 -0.001 0.000 0.318 109 W C 1.406 178.043 176.519 0.198 0.000 1.255 109 W CA -0.098 57.368 57.345 0.202 0.000 1.200 109 W CB 1.331 30.903 29.460 0.186 0.000 1.170 109 W HN 0.821 nan 8.180 nan 0.000 0.549 110 E N 0.723 121.145 120.200 0.370 0.000 2.158 110 E HA -0.106 4.244 4.350 0.000 0.000 0.191 110 E C 0.287 177.020 176.600 0.221 0.000 0.982 110 E CA 0.714 57.252 56.400 0.230 0.000 0.823 110 E CB 0.070 29.862 29.700 0.154 0.000 0.766 110 E HN 0.514 nan 8.360 nan 0.000 0.468 111 Q N 0.738 120.673 119.800 0.225 0.000 2.260 111 Q HA 0.141 4.481 4.340 0.000 0.000 0.242 111 Q C 0.420 176.477 176.000 0.095 0.000 0.932 111 Q CA 0.436 56.316 55.803 0.130 0.000 0.891 111 Q CB 1.671 30.451 28.738 0.071 0.000 1.222 111 Q HN 0.322 nan 8.270 nan 0.000 0.453 112 T N -3.078 111.528 114.554 0.086 0.000 3.040 112 T HA 0.097 4.447 4.350 0.000 0.000 0.250 112 T C 0.280 174.890 174.700 -0.150 0.000 1.058 112 T CA 0.148 62.241 62.100 -0.011 0.000 0.988 112 T CB 0.144 69.043 68.868 0.052 0.000 0.993 112 T HN 0.470 nan 8.240 nan 0.000 0.519 113 H N 0.916 119.854 119.070 -0.220 0.000 2.638 113 H HA 0.541 5.097 4.556 0.000 0.000 0.303 113 H C -0.760 174.401 175.328 -0.278 0.000 1.034 113 H CA -0.627 55.266 56.048 -0.258 0.000 1.225 113 H CB 1.178 30.845 29.762 -0.158 0.000 1.394 113 H HN 0.202 nan 8.280 nan 0.000 0.477 114 L N 2.126 123.148 121.223 -0.335 0.000 2.303 114 L HA 0.434 4.774 4.340 0.000 0.000 0.266 114 L C 0.590 177.378 176.870 -0.137 0.000 1.011 114 L CA -0.838 53.830 54.840 -0.287 0.000 0.818 114 L CB 2.197 44.015 42.059 -0.402 0.000 1.326 114 L HN 0.552 nan 8.230 nan 0.000 0.435 115 T N -1.979 112.507 114.554 -0.112 0.000 2.932 115 T HA 0.702 5.052 4.350 0.000 0.000 0.289 115 T C -0.923 173.798 174.700 0.035 0.000 1.039 115 T CA -0.655 61.409 62.100 -0.059 0.000 1.024 115 T CB 1.781 70.601 68.868 -0.080 0.000 1.090 115 T HN 0.522 nan 8.240 nan 0.000 0.496 116 Y N -0.821 119.399 120.300 -0.133 0.000 2.588 116 Y HA 0.862 5.412 4.550 0.000 0.000 0.343 116 Y C -0.787 175.104 175.900 -0.016 0.000 1.065 116 Y CA -1.556 56.500 58.100 -0.073 0.000 1.038 116 Y CB 1.772 40.139 38.460 -0.154 0.000 1.297 116 Y HN 0.989 nan 8.280 nan 0.000 0.467 117 R N 2.515 123.125 120.500 0.184 0.000 2.604 117 R HA 0.635 4.975 4.340 0.000 0.000 0.281 117 R C -2.169 174.230 176.300 0.165 0.000 1.020 117 R CA -0.634 55.510 56.100 0.075 0.000 0.899 117 R CB 1.620 31.949 30.300 0.048 0.000 1.205 117 R HN 0.921 nan 8.270 nan 0.000 0.450 118 I N 4.693 125.331 120.570 0.113 0.000 2.297 118 I HA 0.135 4.305 4.170 0.000 0.000 0.291 118 I C 0.873 176.986 176.117 -0.007 0.000 1.033 118 I CA -0.177 61.132 61.300 0.015 0.000 1.253 118 I CB 1.741 39.682 38.000 -0.098 0.000 1.396 118 I HN 0.765 nan 8.210 nan 0.000 0.476 119 E N 4.529 124.745 120.200 0.027 0.000 2.107 119 E HA -0.103 4.247 4.350 0.000 0.000 0.191 119 E C 0.242 176.890 176.600 0.081 0.000 0.982 119 E CA 0.805 57.246 56.400 0.068 0.000 0.809 119 E CB 0.119 29.872 29.700 0.089 0.000 0.756 119 E HN 0.748 nan 8.360 nan 0.000 0.459 120 N N -1.246 117.480 118.700 0.043 0.000 3.039 120 N HA 0.126 4.866 4.740 0.000 0.000 0.257 120 N C -1.651 173.855 175.510 -0.007 0.000 1.497 120 N CA -0.588 52.544 53.050 0.137 0.000 0.861 120 N CB 0.722 39.313 38.487 0.172 0.000 1.479 120 N HN -0.168 nan 8.380 nan 0.000 0.547 121 Y N -1.108 119.217 120.300 0.042 0.000 2.545 121 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 121 Y C 0.479 176.091 175.900 -0.480 0.000 1.002 121 Y CA -0.697 57.269 58.100 -0.224 0.000 1.039 121 Y CB 2.274 40.647 38.460 -0.146 0.000 1.271 121 Y HN 0.623 nan 8.280 nan 0.000 0.467 122 T N 3.728 117.735 114.554 -0.912 0.000 2.897 122 T HA 0.211 4.561 4.350 0.000 0.000 0.294 122 T C -1.756 172.807 174.700 -0.228 0.000 1.004 122 T CA -1.831 59.924 62.100 -0.575 0.000 1.106 122 T CB 0.746 69.156 68.868 -0.763 0.000 0.949 122 T HN 0.458 nan 8.240 nan 0.000 0.520 123 P HA 0.116 nan 4.420 nan 0.000 0.242 123 P C 0.487 177.759 177.300 -0.047 0.000 1.197 123 P CA 0.317 63.382 63.100 -0.058 0.000 0.765 123 P CB 0.227 31.908 31.700 -0.030 0.000 0.936 124 D N -0.306 120.073 120.400 -0.035 0.000 2.264 124 D HA 0.030 4.670 4.640 0.000 0.000 0.208 124 D C 0.875 177.168 176.300 -0.011 0.000 0.966 124 D CA 0.924 54.922 54.000 -0.004 0.000 0.864 124 D CB 0.167 41.005 40.800 0.062 0.000 0.933 124 D HN 0.262 nan 8.370 nan 0.000 0.499 125 L N -0.408 120.798 121.223 -0.028 0.000 2.376 125 L HA 0.406 4.746 4.340 0.000 0.000 0.258 125 L C -2.435 174.413 176.870 -0.036 0.000 1.013 125 L CA -2.177 52.651 54.840 -0.021 0.000 0.822 125 L CB 2.454 44.511 42.059 -0.004 0.000 1.388 125 L HN -0.363 nan 8.230 nan 0.000 0.413 126 P HA 0.218 nan 4.420 nan 0.000 0.271 126 P C 0.100 177.368 177.300 -0.054 0.000 1.218 126 P CA -0.332 62.737 63.100 -0.053 0.000 0.780 126 P CB 0.666 32.342 31.700 -0.040 0.000 0.901 127 R N 2.259 122.681 120.500 -0.131 0.000 2.113 127 R HA -0.225 4.115 4.340 0.000 0.000 0.244 127 R C 1.988 178.275 176.300 -0.022 0.000 1.142 127 R CA 2.038 58.006 56.100 -0.220 0.000 0.953 127 R CB -1.184 28.787 30.300 -0.548 0.000 0.860 127 R HN 0.536 nan 8.270 nan 0.000 0.438 128 A N 1.541 124.346 122.820 -0.025 0.000 1.940 128 A HA -0.213 4.107 4.320 0.000 0.000 0.219 128 A C 1.526 179.164 177.584 0.090 0.000 1.176 128 A CA 1.930 53.988 52.037 0.035 0.000 0.631 128 A CB -0.366 18.633 19.000 -0.002 0.000 0.814 128 A HN 0.207 nan 8.150 nan 0.000 0.446 129 D N -0.516 119.924 120.400 0.066 0.000 2.144 129 D HA -0.062 4.578 4.640 0.000 0.000 0.200 129 D C 2.046 178.423 176.300 0.127 0.000 0.978 129 D CA 1.223 55.277 54.000 0.091 0.000 0.833 129 D CB -0.318 40.511 40.800 0.048 0.000 0.961 129 D HN 0.246 nan 8.370 nan 0.000 0.470 130 V N 1.341 121.335 119.914 0.134 0.000 2.270 130 V HA -0.192 3.928 4.120 0.000 0.000 0.245 130 V C 1.893 178.092 176.094 0.176 0.000 1.043 130 V CA 1.620 64.003 62.300 0.139 0.000 1.014 130 V CB -0.380 31.566 31.823 0.205 0.000 0.645 130 V HN 0.047 nan 8.190 nan 0.000 0.447 131 D N -1.039 119.522 120.400 0.268 0.000 2.123 131 D HA -0.195 4.445 4.640 0.000 0.000 0.196 131 D C 2.091 178.519 176.300 0.212 0.000 0.992 131 D CA 1.501 55.655 54.000 0.257 0.000 0.833 131 D CB -0.391 40.564 40.800 0.258 0.000 0.954 131 D HN 0.537 nan 8.370 nan 0.000 0.455 132 H N 0.334 119.463 119.070 0.098 0.000 2.321 132 H HA -0.067 4.489 4.556 0.000 0.000 0.300 132 H C 1.894 177.245 175.328 0.039 0.000 1.087 132 H CA 1.597 57.681 56.048 0.059 0.000 1.319 132 H CB 0.204 29.982 29.762 0.025 0.000 1.379 132 H HN 0.083 nan 8.280 nan 0.000 0.501 133 A N 1.320 124.164 122.820 0.040 0.000 1.940 133 A HA -0.142 4.178 4.320 0.000 0.000 0.219 133 A C 2.416 180.043 177.584 0.071 0.000 1.176 133 A CA 1.458 53.516 52.037 0.035 0.000 0.631 133 A CB -0.427 18.632 19.000 0.098 0.000 0.814 133 A HN 0.362 nan 8.150 nan 0.000 0.446 134 I N -0.274 120.309 120.570 0.022 0.000 2.286 134 I HA -0.152 4.018 4.170 0.000 0.000 0.245 134 I C 2.392 178.525 176.117 0.028 0.000 1.104 134 I CA 1.617 62.903 61.300 -0.024 0.000 1.397 134 I CB -1.464 36.539 38.000 0.005 0.000 1.072 134 I HN 0.581 nan 8.210 nan 0.000 0.417 135 E N 1.372 121.632 120.200 0.100 0.000 2.077 135 E HA -0.267 4.083 4.350 0.000 0.000 0.193 135 E C 2.153 178.783 176.600 0.050 0.000 0.989 135 E CA 1.321 57.815 56.400 0.157 0.000 0.800 135 E CB 0.082 29.872 29.700 0.149 0.000 0.746 135 E HN 0.267 nan 8.360 nan 0.000 0.452 136 K N -0.164 120.169 120.400 -0.112 0.000 2.211 136 K HA -0.080 4.240 4.320 0.000 0.000 0.203 136 K C 1.847 178.515 176.600 0.113 0.000 1.050 136 K CA 0.953 57.191 56.287 -0.082 0.000 0.945 136 K CB -0.055 32.222 32.500 -0.372 0.000 0.732 136 K HN 0.192 nan 8.250 nan 0.000 0.451 137 A N 0.047 122.934 122.820 0.113 0.000 1.898 137 A HA -0.111 4.209 4.320 0.000 0.000 0.216 137 A C 1.836 179.346 177.584 -0.123 0.000 1.181 137 A CA 1.126 53.130 52.037 -0.056 0.000 0.620 137 A CB -0.643 18.244 19.000 -0.187 0.000 0.819 137 A HN 0.267 nan 8.150 nan 0.000 0.442 138 F N -0.040 119.831 119.950 -0.132 0.000 2.171 138 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 138 F C 2.638 178.439 175.800 0.002 0.000 1.090 138 F CA 1.779 59.620 58.000 -0.265 0.000 1.293 138 F CB -0.605 38.048 39.000 -0.577 0.000 1.013 138 F HN 0.264 nan 8.300 nan 0.000 0.486 139 Q N -0.015 119.903 119.800 0.197 0.000 2.181 139 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 139 Q C 2.272 178.326 176.000 0.090 0.000 0.980 139 Q CA 1.279 57.178 55.803 0.161 0.000 0.862 139 Q CB -0.295 28.501 28.738 0.096 0.000 0.905 139 Q HN 0.429 nan 8.270 nan 0.000 0.429 140 L N -1.439 119.762 121.223 -0.036 0.000 2.042 140 L HA -0.224 4.116 4.340 0.000 0.000 0.210 140 L C 1.872 178.619 176.870 -0.204 0.000 1.076 140 L CA 1.460 56.166 54.840 -0.224 0.000 0.749 140 L CB -0.417 41.334 42.059 -0.513 0.000 0.893 140 L HN 0.415 nan 8.230 nan 0.000 0.432 141 W N -0.537 120.809 121.300 0.077 0.000 2.443 141 W HA -0.115 4.545 4.660 0.000 0.000 0.296 141 W C 2.971 179.603 176.519 0.189 0.000 1.202 141 W CA 0.809 58.229 57.345 0.125 0.000 1.312 141 W CB -0.539 28.994 29.460 0.121 0.000 1.120 141 W HN 0.143 nan 8.180 nan 0.000 0.536 142 S N 0.218 116.205 115.700 0.478 0.000 2.453 142 S HA -0.149 4.321 4.470 0.000 0.000 0.231 142 S C 1.508 176.210 174.600 0.171 0.000 1.005 142 S CA 1.124 59.512 58.200 0.314 0.000 0.949 142 S CB -0.647 62.756 63.200 0.339 0.000 0.774 142 S HN 0.192 nan 8.310 nan 0.000 0.510 143 N N 1.848 120.627 118.700 0.132 0.000 2.364 143 N HA -0.032 4.708 4.740 0.000 0.000 0.183 143 N C 1.507 177.062 175.510 0.075 0.000 1.022 143 N CA 1.449 54.544 53.050 0.075 0.000 0.883 143 N CB -0.141 38.369 38.487 0.038 0.000 0.965 143 N HN 0.691 nan 8.380 nan 0.000 0.438 144 V N -3.388 116.589 119.914 0.105 0.000 3.380 144 V HA 0.340 4.461 4.120 0.000 0.000 0.307 144 V C 0.543 176.716 176.094 0.131 0.000 1.434 144 V CA 0.077 62.441 62.300 0.105 0.000 1.075 144 V CB -0.103 31.783 31.823 0.105 0.000 0.954 144 V HN 0.167 nan 8.190 nan 0.000 0.444 145 T N -3.528 111.107 114.554 0.135 0.000 2.838 145 T HA 0.632 4.982 4.350 0.000 0.000 0.292 145 T C -2.728 172.007 174.700 0.059 0.000 1.113 145 T CA -1.290 60.886 62.100 0.127 0.000 1.008 145 T CB 1.640 70.611 68.868 0.171 0.000 1.259 145 T HN 0.005 nan 8.240 nan 0.000 0.520 146 P HA 0.272 nan 4.420 nan 0.000 0.245 146 P C 0.157 177.381 177.300 -0.127 0.000 1.212 146 P CA -0.113 62.981 63.100 -0.011 0.000 0.774 146 P CB -0.138 31.583 31.700 0.035 0.000 0.999 147 L N 0.317 121.418 121.223 -0.202 0.000 2.461 147 L HA 0.230 4.570 4.340 0.000 0.000 0.272 147 L C 0.921 177.430 176.870 -0.602 0.000 1.197 147 L CA 0.321 54.874 54.840 -0.478 0.000 0.836 147 L CB 0.224 41.959 42.059 -0.540 0.000 1.105 147 L HN 0.028 nan 8.230 nan 0.000 0.477 148 T N -0.924 113.092 114.554 -0.896 0.000 2.893 148 T HA 0.671 5.021 4.350 0.000 0.000 0.293 148 T C -0.808 173.321 174.700 -0.952 0.000 1.027 148 T CA -0.666 60.983 62.100 -0.752 0.000 0.988 148 T CB 1.412 69.906 68.868 -0.623 0.000 1.043 148 T HN 0.164 nan 8.240 nan 0.000 0.461 149 F N 0.728 120.562 119.950 -0.194 0.000 2.520 149 F HA 0.635 5.161 4.527 -0.001 0.000 0.322 149 F C 0.456 176.179 175.800 -0.128 0.000 1.103 149 F CA -0.716 57.155 58.000 -0.215 0.000 0.926 149 F CB 2.712 41.475 39.000 -0.395 0.000 1.154 149 F HN 0.606 nan 8.300 nan 0.000 0.453 150 T N 2.522 117.088 114.554 0.019 0.000 2.812 150 T HA 0.280 4.630 4.350 0.000 0.000 0.282 150 T C -0.645 173.853 174.700 -0.337 0.000 0.990 150 T CA -0.935 61.109 62.100 -0.093 0.000 0.960 150 T CB 1.444 70.262 68.868 -0.083 0.000 0.948 150 T HN 0.471 nan 8.240 nan 0.000 0.438 151 K N 3.157 123.248 120.400 -0.515 0.000 2.297 151 K HA 0.526 4.846 4.320 0.000 0.000 0.286 151 K C -0.149 176.206 176.600 -0.408 0.000 1.053 151 K CA -0.603 55.151 56.287 -0.888 0.000 0.940 151 K CB 0.445 32.509 32.500 -0.727 0.000 1.019 151 K HN 0.496 nan 8.250 nan 0.000 0.475 152 V N 1.186 120.902 119.914 -0.331 0.000 2.667 152 V HA 0.376 4.496 4.120 0.000 0.000 0.308 152 V C 0.554 176.582 176.094 -0.110 0.000 1.048 152 V CA -0.250 61.955 62.300 -0.160 0.000 0.928 152 V CB 1.681 33.437 31.823 -0.111 0.000 1.004 152 V HN 0.870 nan 8.190 nan 0.000 0.444 153 S N 1.221 116.887 115.700 -0.056 0.000 2.524 153 S HA 0.243 4.713 4.470 0.000 0.000 0.216 153 S C 0.348 174.952 174.600 0.007 0.000 0.987 153 S CA 0.367 58.560 58.200 -0.012 0.000 0.909 153 S CB -0.521 62.676 63.200 -0.004 0.000 0.781 153 S HN 1.120 nan 8.310 nan 0.000 0.521 154 E N -0.618 119.580 120.200 -0.002 0.000 2.430 154 E HA 0.614 4.964 4.350 0.000 0.000 0.279 154 E C -0.025 176.579 176.600 0.007 0.000 1.003 154 E CA -0.979 55.428 56.400 0.011 0.000 0.801 154 E CB 0.993 30.700 29.700 0.012 0.000 1.313 154 E HN 0.471 nan 8.360 nan 0.000 0.459 155 G N 0.644 109.454 108.800 0.017 0.000 2.757 155 G HA2 -0.136 3.824 3.960 0.000 0.000 0.638 155 G HA3 -0.136 3.824 3.960 0.000 0.000 0.638 155 G C -1.049 173.866 174.900 0.025 0.000 1.344 155 G CA -0.699 44.411 45.100 0.016 0.000 0.855 155 G HN 0.461 nan 8.290 nan 0.000 0.537 156 Q N -0.066 119.750 119.800 0.027 0.000 2.256 156 Q HA 0.663 5.003 4.340 0.000 0.000 0.254 156 Q C 0.556 176.576 176.000 0.034 0.000 0.916 156 Q CA 0.354 56.181 55.803 0.041 0.000 0.932 156 Q CB 1.537 30.301 28.738 0.044 0.000 1.207 156 Q HN 1.359 nan 8.270 nan 0.000 0.426 157 A N 2.305 125.153 122.820 0.046 0.000 2.322 157 A HA 0.394 4.714 4.320 0.000 0.000 0.327 157 A C 0.413 178.028 177.584 0.052 0.000 1.134 157 A CA -0.565 51.492 52.037 0.034 0.000 0.831 157 A CB 0.774 19.797 19.000 0.039 0.000 1.288 157 A HN 0.677 nan 8.150 nan 0.000 0.472 158 D N -0.090 120.306 120.400 -0.007 0.000 2.117 158 D HA -0.035 4.605 4.640 0.000 0.000 0.198 158 D C 0.125 176.484 176.300 0.098 0.000 0.982 158 D CA 1.754 55.716 54.000 -0.064 0.000 0.828 158 D CB 0.076 40.599 40.800 -0.461 0.000 0.967 158 D HN 0.467 nan 8.370 nan 0.000 0.464 159 I N 1.725 122.370 120.570 0.125 0.000 2.382 159 I HA 0.129 4.299 4.170 0.000 0.000 0.285 159 I C -0.310 175.957 176.117 0.251 0.000 1.007 159 I CA -0.377 61.072 61.300 0.247 0.000 1.142 159 I CB 1.589 39.773 38.000 0.306 0.000 1.289 159 I HN -0.293 nan 8.210 nan 0.000 0.453 160 M N 7.370 127.111 119.600 0.235 0.000 2.129 160 M HA 0.502 4.982 4.480 0.000 0.000 0.348 160 M C -0.521 175.923 176.300 0.240 0.000 1.116 160 M CA -0.327 55.103 55.300 0.217 0.000 1.022 160 M CB 1.441 34.155 32.600 0.191 0.000 1.599 160 M HN 0.391 nan 8.290 nan 0.000 0.449 161 I N 2.610 123.306 120.570 0.210 0.000 2.412 161 I HA 0.477 4.648 4.170 0.000 0.000 0.296 161 I C 0.119 176.294 176.117 0.096 0.000 0.987 161 I CA -0.095 61.313 61.300 0.180 0.000 1.180 161 I CB 1.921 39.994 38.000 0.121 0.000 1.340 161 I HN 0.801 nan 8.210 nan 0.000 0.455 162 S N 4.359 120.109 115.700 0.083 0.000 2.607 162 S HA 0.652 5.122 4.470 0.000 0.000 0.273 162 S C -1.104 173.389 174.600 -0.178 0.000 1.148 162 S CA -0.836 57.365 58.200 0.001 0.000 0.833 162 S CB 1.510 64.742 63.200 0.053 0.000 1.130 162 S HN 0.256 nan 8.310 nan 0.000 0.470 163 F N 1.315 121.284 119.950 0.031 0.000 2.402 163 F HA 0.682 5.209 4.527 -0.000 0.000 0.355 163 F C 0.246 176.054 175.800 0.013 0.000 1.123 163 F CA -0.435 57.582 58.000 0.027 0.000 1.021 163 F CB 1.942 40.924 39.000 -0.029 0.000 1.160 163 F HN 0.708 nan 8.300 nan 0.000 0.451 164 V N 1.489 121.468 119.914 0.108 0.000 3.181 164 V HA 0.830 4.950 4.120 0.000 0.000 0.308 164 V C -1.108 175.044 176.094 0.098 0.000 1.214 164 V CA -1.316 61.005 62.300 0.035 0.000 1.053 164 V CB 2.366 34.043 31.823 -0.244 0.000 1.069 164 V HN 0.783 nan 8.190 nan 0.000 0.441 165 R N 0.380 120.975 120.500 0.158 0.000 2.808 165 R HA 0.868 5.208 4.340 0.000 0.000 0.272 165 R C 0.530 177.025 176.300 0.324 0.000 0.995 165 R CA -0.127 56.115 56.100 0.237 0.000 0.917 165 R CB 1.354 31.742 30.300 0.147 0.000 1.217 165 R HN 2.159 nan 8.270 nan 0.000 0.471 166 G N 1.375 110.387 108.800 0.353 0.000 2.661 166 G HA2 -0.389 3.571 3.960 0.000 0.000 0.327 166 G HA3 -0.389 3.571 3.960 0.000 0.000 0.327 166 G C -0.654 174.431 174.900 0.310 0.000 1.320 166 G CA 0.978 46.255 45.100 0.295 0.000 0.997 166 G HN 0.856 nan 8.290 nan 0.000 0.543 167 D N 1.593 122.099 120.400 0.177 0.000 2.325 167 D HA 0.359 4.999 4.640 0.000 0.000 0.251 167 D C 1.011 177.378 176.300 0.111 0.000 1.196 167 D CA -0.029 54.010 54.000 0.066 0.000 0.866 167 D CB -0.095 40.721 40.800 0.027 0.000 1.101 167 D HN 0.610 nan 8.370 nan 0.000 0.476 168 H N 3.300 122.395 119.070 0.042 0.000 2.505 168 H HA 0.325 4.881 4.556 0.000 0.000 0.260 168 H C -0.047 175.291 175.328 0.017 0.000 1.168 168 H CA -0.678 55.389 56.048 0.032 0.000 0.945 168 H CB 0.186 29.967 29.762 0.032 0.000 1.800 168 H HN 0.277 nan 8.280 nan 0.000 0.586 169 R N 0.289 120.731 120.500 -0.096 0.000 3.919 169 R HA -0.156 4.184 4.340 0.000 0.000 0.412 169 R C -0.570 175.667 176.300 -0.105 0.000 1.102 169 R CA 1.403 57.462 56.100 -0.069 0.000 1.082 169 R CB -2.417 27.883 30.300 -0.000 0.000 1.671 169 R HN 0.749 nan 8.270 nan 0.000 0.540 170 D N -1.632 118.645 120.400 -0.205 0.000 2.553 170 D HA 0.332 4.972 4.640 0.000 0.000 0.249 170 D C 0.388 176.583 176.300 -0.175 0.000 1.062 170 D CA -0.851 53.063 54.000 -0.142 0.000 1.085 170 D CB 0.222 41.025 40.800 0.004 0.000 1.350 170 D HN -0.191 nan 8.370 nan 0.000 0.575 171 N N -0.997 117.629 118.700 -0.124 0.000 2.322 171 N HA 0.135 4.875 4.740 0.000 0.000 0.216 171 N C -0.657 174.772 175.510 -0.134 0.000 1.144 171 N CA -0.001 52.981 53.050 -0.114 0.000 0.830 171 N CB 0.281 38.719 38.487 -0.081 0.000 1.034 171 N HN 0.226 nan 8.380 nan 0.000 0.484 172 S N 1.346 116.926 115.700 -0.200 0.000 2.112 172 S HA 0.318 4.788 4.470 0.000 0.000 0.151 172 S C -2.612 171.875 174.600 -0.188 0.000 1.723 172 S CA -0.967 57.102 58.200 -0.218 0.000 1.263 172 S CB 1.613 64.540 63.200 -0.455 0.000 1.194 172 S HN 0.044 nan 8.310 nan 0.000 0.419 173 P HA 0.126 nan 4.420 nan 0.000 0.266 173 P C -0.161 177.182 177.300 0.071 0.000 1.195 173 P CA -0.078 62.996 63.100 -0.044 0.000 0.768 173 P CB 0.273 31.973 31.700 -0.000 0.000 0.838 174 F N 1.924 122.064 119.950 0.317 0.000 2.426 174 F HA 0.130 4.657 4.527 -0.000 0.000 0.309 174 F C 1.650 177.522 175.800 0.120 0.000 1.246 174 F CA 0.491 58.612 58.000 0.203 0.000 1.229 174 F CB 0.195 39.279 39.000 0.141 0.000 1.255 174 F HN 0.370 nan 8.300 nan 0.000 0.558 175 D N -1.042 119.566 120.400 0.347 0.000 2.599 175 D HA 0.352 4.992 4.640 0.000 0.000 0.249 175 D C 0.605 176.967 176.300 0.104 0.000 1.313 175 D CA 0.336 54.440 54.000 0.173 0.000 0.815 175 D CB -0.014 40.875 40.800 0.148 0.000 1.077 175 D HN 0.772 nan 8.370 nan 0.000 0.492 176 G N 0.940 109.797 108.800 0.095 0.000 2.693 176 G HA2 -0.194 3.767 3.960 0.000 0.000 0.226 176 G HA3 -0.194 3.767 3.960 0.000 0.000 0.226 176 G C -2.663 172.226 174.900 -0.018 0.000 1.354 176 G CA -0.819 44.301 45.100 0.034 0.000 0.873 176 G HN 0.231 nan 8.290 nan 0.000 0.562 177 P HA 0.418 nan 4.420 nan 0.000 0.265 177 P C 0.957 178.223 177.300 -0.056 0.000 1.193 177 P CA 2.161 65.221 63.100 -0.067 0.000 0.765 177 P CB 0.555 32.225 31.700 -0.050 0.000 0.823 178 G N 2.005 110.755 108.800 -0.084 0.000 2.698 178 G HA2 0.211 4.171 3.960 0.000 0.000 0.233 178 G HA3 0.211 4.171 3.960 0.000 0.000 0.233 178 G C 0.363 175.206 174.900 -0.096 0.000 1.352 178 G CA 0.060 45.117 45.100 -0.072 0.000 0.879 178 G HN 1.000 nan 8.290 nan 0.000 0.567 179 G N -0.231 108.531 108.800 -0.064 0.000 2.527 179 G HA2 -0.226 3.734 3.960 0.000 0.000 0.268 179 G HA3 -0.226 3.734 3.960 0.000 0.000 0.268 179 G C 0.473 175.328 174.900 -0.075 0.000 1.175 179 G CA 1.067 46.146 45.100 -0.035 0.000 0.962 179 G HN 2.115 nan 8.290 nan 0.000 0.560 180 N N 1.006 119.706 118.700 -0.000 0.000 2.497 180 N HA 0.287 5.027 4.740 0.000 0.000 0.268 180 N C 1.522 176.992 175.510 -0.066 0.000 1.171 180 N CA 0.094 53.164 53.050 0.034 0.000 0.948 180 N CB 0.430 39.039 38.487 0.204 0.000 1.069 180 N HN 0.475 nan 8.380 nan 0.000 0.460 181 L N 2.295 123.430 121.223 -0.146 0.000 2.408 181 L HA 0.363 4.703 4.340 0.000 0.000 0.215 181 L C 0.736 177.506 176.870 -0.167 0.000 1.081 181 L CA 0.067 54.761 54.840 -0.244 0.000 0.840 181 L CB -0.017 41.865 42.059 -0.295 0.000 1.002 181 L HN 0.567 nan 8.230 nan 0.000 0.468 182 A N -0.755 122.024 122.820 -0.070 0.000 2.567 182 A HA 0.606 4.926 4.320 0.000 0.000 0.291 182 A C -1.481 176.094 177.584 -0.015 0.000 1.048 182 A CA -0.627 51.306 52.037 -0.173 0.000 0.661 182 A CB 0.977 19.694 19.000 -0.471 0.000 1.288 182 A HN 0.299 nan 8.150 nan 0.000 0.424 183 H N -1.049 118.019 119.070 -0.004 0.000 3.017 183 H HA 0.894 5.450 4.556 -0.000 0.000 0.346 183 H C -0.639 174.445 175.328 -0.407 0.000 1.286 183 H CA -0.622 55.314 56.048 -0.186 0.000 1.120 183 H CB 1.638 31.244 29.762 -0.260 0.000 1.860 183 H HN 1.693 nan 8.280 nan 0.000 0.542 184 A N 1.110 123.727 122.820 -0.338 0.000 2.594 184 A HA 0.637 4.957 4.320 0.000 0.000 0.291 184 A C -2.021 175.124 177.584 -0.732 0.000 1.105 184 A CA -0.789 50.992 52.037 -0.427 0.000 0.694 184 A CB 1.665 20.588 19.000 -0.128 0.000 1.291 184 A HN 0.409 nan 8.150 nan 0.000 0.410 185 F N 0.967 120.847 119.950 -0.117 0.000 2.480 185 F HA 0.466 4.993 4.527 0.000 0.000 0.329 185 F C 0.878 176.615 175.800 -0.104 0.000 1.091 185 F CA -0.474 57.444 58.000 -0.137 0.000 0.972 185 F CB 1.554 40.476 39.000 -0.129 0.000 1.150 185 F HN 0.468 nan 8.300 nan 0.000 0.467 186 Q N 2.251 122.055 119.800 0.007 0.000 2.524 186 Q HA 0.175 4.515 4.340 0.000 0.000 0.246 186 Q C -2.303 173.594 176.000 -0.172 0.000 1.063 186 Q CA -1.590 54.160 55.803 -0.087 0.000 0.945 186 Q CB -0.009 28.657 28.738 -0.120 0.000 1.292 186 Q HN 0.244 nan 8.270 nan 0.000 0.518 187 P HA 0.178 nan 4.420 nan 0.000 0.266 187 P C -0.342 176.590 177.300 -0.614 0.000 1.195 187 P CA 0.491 63.026 63.100 -0.942 0.000 0.768 187 P CB 0.478 31.329 31.700 -1.416 0.000 0.838 188 G N 2.218 110.655 108.800 -0.605 0.000 2.315 188 G HA2 0.358 4.318 3.960 0.000 0.000 0.294 188 G HA3 0.358 4.318 3.960 0.000 0.000 0.294 188 G C -3.286 171.566 174.900 -0.080 0.000 1.300 188 G CA -0.774 44.172 45.100 -0.256 0.000 0.843 188 G HN 0.367 nan 8.290 nan 0.000 0.527 189 P HA 0.544 nan 4.420 nan 0.000 0.277 189 P C 1.175 178.483 177.300 0.014 0.000 1.271 189 P CA 1.285 64.406 63.100 0.035 0.000 0.795 189 P CB 1.038 32.747 31.700 0.015 0.000 1.101 190 G N 0.873 109.692 108.800 0.031 0.000 2.602 190 G HA2 -0.364 3.597 3.960 0.000 0.000 0.310 190 G HA3 -0.364 3.597 3.960 0.000 0.000 0.310 190 G C 0.937 175.839 174.900 0.003 0.000 1.183 190 G CA 0.352 45.453 45.100 0.003 0.000 0.979 190 G HN 0.592 nan 8.290 nan 0.000 0.545 191 I N 3.554 124.071 120.570 -0.088 0.000 3.291 191 I HA 0.264 4.434 4.170 0.000 0.000 0.279 191 I C 1.874 177.941 176.117 -0.083 0.000 1.294 191 I CA 0.891 62.103 61.300 -0.146 0.000 1.428 191 I CB -0.884 36.855 38.000 -0.435 0.000 1.070 191 I HN 0.675 nan 8.210 nan 0.000 0.478 192 G N 0.296 109.082 108.800 -0.024 0.000 2.321 192 G HA2 0.273 4.233 3.960 0.000 0.000 0.237 192 G HA3 0.273 4.233 3.960 0.000 0.000 0.237 192 G C 1.041 176.077 174.900 0.226 0.000 1.282 192 G CA 0.333 45.460 45.100 0.045 0.000 0.886 192 G HN 0.618 nan 8.290 nan 0.000 0.528 193 G N 2.121 111.088 108.800 0.277 0.000 2.253 193 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 193 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 193 G C 0.310 175.412 174.900 0.336 0.000 0.998 193 G CA 0.402 45.777 45.100 0.458 0.000 0.621 193 G HN 0.817 nan 8.290 nan 0.000 0.524 194 D N 1.296 121.878 120.400 0.303 0.000 2.399 194 D HA 0.571 5.211 4.640 0.000 0.000 0.241 194 D C 0.539 176.921 176.300 0.136 0.000 1.133 194 D CA 1.198 55.346 54.000 0.246 0.000 0.890 194 D CB 1.282 42.221 40.800 0.231 0.000 1.201 194 D HN 0.910 nan 8.370 nan 0.000 0.432 195 A N 2.550 125.425 122.820 0.092 0.000 2.330 195 A HA 0.508 4.828 4.320 0.000 0.000 0.313 195 A C -1.014 176.598 177.584 0.046 0.000 1.124 195 A CA -0.617 51.388 52.037 -0.054 0.000 0.774 195 A CB 0.737 19.720 19.000 -0.027 0.000 1.198 195 A HN 0.685 nan 8.150 nan 0.000 0.465 196 H N 0.920 119.880 119.070 -0.183 0.000 2.529 196 H HA 0.535 5.091 4.556 0.000 0.000 0.348 196 H C -1.578 173.472 175.328 -0.463 0.000 1.079 196 H CA -0.474 55.489 56.048 -0.141 0.000 1.198 196 H CB 1.819 31.599 29.762 0.030 0.000 1.521 196 H HN 0.582 nan 8.280 nan 0.000 0.514 197 F N 1.214 121.014 119.950 -0.249 0.000 2.458 197 F HA 0.092 4.619 4.527 -0.000 0.000 0.336 197 F C 0.432 176.026 175.800 -0.344 0.000 1.114 197 F CA -0.954 56.812 58.000 -0.391 0.000 0.987 197 F CB 1.210 39.664 39.000 -0.910 0.000 1.130 197 F HN 0.514 nan 8.300 nan 0.000 0.458 198 D N 2.540 122.635 120.400 -0.509 0.000 2.346 198 D HA -0.021 4.619 4.640 0.000 0.000 0.260 198 D C 1.062 177.427 176.300 0.109 0.000 1.252 198 D CA 0.272 53.804 54.000 -0.779 0.000 0.895 198 D CB 0.955 41.049 40.800 -1.176 0.000 1.097 198 D HN 0.585 nan 8.370 nan 0.000 0.489 199 E N 2.650 122.950 120.200 0.166 0.000 2.338 199 E HA -0.145 4.205 4.350 0.000 0.000 0.197 199 E C 0.669 177.358 176.600 0.149 0.000 1.007 199 E CA 0.924 57.508 56.400 0.307 0.000 0.849 199 E CB 0.117 29.956 29.700 0.233 0.000 0.774 199 E HN 0.416 nan 8.360 nan 0.000 0.506 200 D N 0.413 120.834 120.400 0.034 0.000 2.348 200 D HA -0.050 4.590 4.640 0.000 0.000 0.216 200 D C 0.063 176.292 176.300 -0.117 0.000 0.970 200 D CA 0.470 54.453 54.000 -0.027 0.000 0.889 200 D CB 0.086 40.873 40.800 -0.022 0.000 0.912 200 D HN 0.205 nan 8.370 nan 0.000 0.524 201 E N 0.392 120.452 120.200 -0.234 0.000 2.345 201 E HA 0.172 4.522 4.350 0.000 0.000 0.259 201 E C 0.361 176.629 176.600 -0.554 0.000 1.117 201 E CA -0.420 55.683 56.400 -0.495 0.000 0.913 201 E CB 1.157 30.216 29.700 -1.068 0.000 1.057 201 E HN 0.005 nan 8.360 nan 0.000 0.432 202 R N 1.475 121.682 120.500 -0.489 0.000 2.207 202 R HA 0.196 4.536 4.340 0.000 0.000 0.334 202 R C -1.065 174.959 176.300 -0.460 0.000 1.013 202 R CA -0.365 55.528 56.100 -0.345 0.000 0.858 202 R CB 0.344 30.495 30.300 -0.249 0.000 1.094 202 R HN 0.406 nan 8.270 nan 0.000 0.457 203 W N 4.078 125.369 121.300 -0.016 0.000 2.361 203 W HA 0.254 4.913 4.660 -0.000 0.000 0.309 203 W C 0.478 176.964 176.519 -0.055 0.000 1.122 203 W CA -0.419 56.923 57.345 -0.004 0.000 1.208 203 W CB 1.896 31.359 29.460 0.005 0.000 1.246 203 W HN 0.570 nan 8.180 nan 0.000 0.490 204 T N -0.790 113.871 114.554 0.178 0.000 2.888 204 T HA 0.338 4.688 4.350 0.000 0.000 0.288 204 T C 0.193 174.921 174.700 0.046 0.000 1.063 204 T CA -0.944 61.174 62.100 0.030 0.000 1.010 204 T CB 1.617 70.411 68.868 -0.123 0.000 1.214 204 T HN 0.425 nan 8.240 nan 0.000 0.533 205 N N -0.016 118.679 118.700 -0.009 0.000 2.282 205 N HA 0.181 4.921 4.740 0.000 0.000 0.240 205 N C -0.089 175.417 175.510 -0.007 0.000 1.182 205 N CA -0.656 52.408 53.050 0.023 0.000 0.874 205 N CB -0.548 37.962 38.487 0.038 0.000 1.126 205 N HN 0.953 nan 8.380 nan 0.000 0.516 206 N N -1.100 117.533 118.700 -0.112 0.000 3.621 206 N HA 0.217 4.957 4.740 0.000 0.000 0.345 206 N C -0.002 175.354 175.510 -0.256 0.000 1.646 206 N CA -0.852 52.146 53.050 -0.087 0.000 0.731 206 N CB -0.150 38.281 38.487 -0.095 0.000 2.435 206 N HN -0.118 nan 8.380 nan 0.000 0.613 207 F N -0.460 119.456 119.950 -0.058 0.000 2.661 207 F HA 0.422 4.949 4.527 0.000 0.000 0.298 207 F C 0.643 176.387 175.800 -0.093 0.000 1.137 207 F CA -0.540 57.442 58.000 -0.030 0.000 1.454 207 F CB -0.241 38.891 39.000 0.219 0.000 1.103 207 F HN 0.002 nan 8.300 nan 0.000 0.577 208 R N 2.288 122.349 120.500 -0.730 0.000 2.543 208 R HA 0.121 4.461 4.340 0.000 0.000 0.277 208 R C 0.031 176.100 176.300 -0.386 0.000 1.074 208 R CA -0.253 55.538 56.100 -0.516 0.000 1.076 208 R CB 0.394 30.366 30.300 -0.548 0.000 0.993 208 R HN 0.359 nan 8.270 nan 0.000 0.459 209 E N 2.058 121.989 120.200 -0.448 0.000 2.376 209 E HA 0.002 4.352 4.350 0.000 0.000 0.266 209 E C -1.038 175.081 176.600 -0.802 0.000 1.009 209 E CA 0.491 56.386 56.400 -0.843 0.000 0.902 209 E CB 0.522 29.412 29.700 -1.351 0.000 0.972 209 E HN 0.326 nan 8.360 nan 0.000 0.439 210 Y N 1.550 121.608 120.300 -0.403 0.000 2.376 210 Y HA 0.132 4.682 4.550 -0.000 0.000 0.340 210 Y C 0.524 176.409 175.900 -0.025 0.000 0.965 210 Y CA -0.979 56.870 58.100 -0.419 0.000 1.078 210 Y CB 1.225 39.272 38.460 -0.689 0.000 1.193 210 Y HN 0.434 nan 8.280 nan 0.000 0.452 211 N N 3.490 122.314 118.700 0.207 0.000 2.438 211 N HA -0.055 4.685 4.740 0.000 0.000 0.267 211 N C 0.763 176.522 175.510 0.414 0.000 1.222 211 N CA 0.119 53.261 53.050 0.153 0.000 0.930 211 N CB 0.848 39.190 38.487 -0.241 0.000 1.083 211 N HN 0.825 nan 8.380 nan 0.000 0.476 212 L N 5.567 127.021 121.223 0.385 0.000 2.017 212 L HA -0.142 4.198 4.340 0.000 0.000 0.208 212 L C 2.235 179.215 176.870 0.184 0.000 1.073 212 L CA 1.974 56.961 54.840 0.246 0.000 0.745 212 L CB -1.162 40.931 42.059 0.056 0.000 0.894 212 L HN 0.759 nan 8.230 nan 0.000 0.432 213 H N -0.479 118.658 119.070 0.111 0.000 2.352 213 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 213 H C 2.345 177.765 175.328 0.154 0.000 1.097 213 H CA 2.187 58.288 56.048 0.087 0.000 1.311 213 H CB -0.068 29.753 29.762 0.099 0.000 1.377 213 H HN 0.259 nan 8.280 nan 0.000 0.504 214 R N 0.285 120.866 120.500 0.136 0.000 2.083 214 R HA -0.085 4.255 4.340 0.000 0.000 0.237 214 R C 2.247 178.660 176.300 0.188 0.000 1.137 214 R CA 1.861 58.046 56.100 0.141 0.000 0.951 214 R CB -0.934 29.602 30.300 0.395 0.000 0.851 214 R HN 0.318 nan 8.270 nan 0.000 0.434 215 V N 0.839 120.954 119.914 0.335 0.000 2.358 215 V HA -0.142 3.979 4.120 0.000 0.000 0.246 215 V C 2.406 178.681 176.094 0.301 0.000 1.047 215 V CA 1.844 64.365 62.300 0.369 0.000 1.035 215 V CB -1.026 31.113 31.823 0.528 0.000 0.658 215 V HN 0.546 nan 8.190 nan 0.000 0.452 216 A N 0.149 123.120 122.820 0.252 0.000 1.933 216 A HA -0.124 4.196 4.320 0.000 0.000 0.218 216 A C 2.427 180.038 177.584 0.044 0.000 1.175 216 A CA 2.063 54.218 52.037 0.197 0.000 0.628 216 A CB -0.750 18.247 19.000 -0.004 0.000 0.814 216 A HN 0.571 nan 8.150 nan 0.000 0.444 217 A N -0.919 121.887 122.820 -0.024 0.000 1.902 217 A HA -0.191 4.129 4.320 0.000 0.000 0.217 217 A C 2.014 179.738 177.584 0.233 0.000 1.181 217 A CA 2.098 54.148 52.037 0.020 0.000 0.623 217 A CB -0.834 18.041 19.000 -0.208 0.000 0.818 217 A HN 0.825 nan 8.150 nan 0.000 0.443 218 H N -0.590 118.534 119.070 0.090 0.000 2.363 218 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 218 H C 1.937 177.228 175.328 -0.062 0.000 1.074 218 H CA 1.591 57.678 56.048 0.063 0.000 1.354 218 H CB 0.106 29.915 29.762 0.078 0.000 1.397 218 H HN 0.355 nan 8.280 nan 0.000 0.516 219 E N 0.792 121.073 120.200 0.135 0.000 2.072 219 E HA -0.125 4.225 4.350 0.000 0.000 0.191 219 E C 2.487 179.021 176.600 -0.109 0.000 0.985 219 E CA 0.786 57.205 56.400 0.032 0.000 0.801 219 E CB -0.287 29.346 29.700 -0.111 0.000 0.750 219 E HN 0.559 nan 8.360 nan 0.000 0.452 220 L N 0.364 121.496 121.223 -0.152 0.000 2.201 220 L HA -0.065 4.275 4.340 0.000 0.000 0.212 220 L C 2.399 178.989 176.870 -0.466 0.000 1.105 220 L CA 0.997 55.649 54.840 -0.315 0.000 0.775 220 L CB -0.735 41.014 42.059 -0.516 0.000 0.913 220 L HN 0.180 nan 8.230 nan 0.000 0.440 221 G N -0.863 107.612 108.800 -0.542 0.000 2.440 221 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 221 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 221 G C 1.358 175.930 174.900 -0.547 0.000 1.154 221 G CA 0.514 45.077 45.100 -0.895 0.000 0.767 221 G HN 0.356 nan 8.290 nan 0.000 0.552 222 H N 0.840 119.715 119.070 -0.325 0.000 2.353 222 H HA 0.001 4.558 4.556 0.001 0.000 0.300 222 H C 2.990 178.224 175.328 -0.156 0.000 1.090 222 H CA 1.370 57.268 56.048 -0.250 0.000 1.327 222 H CB -0.518 29.102 29.762 -0.237 0.000 1.383 222 H HN 0.274 nan 8.280 nan 0.000 0.508 223 S N 0.437 116.150 115.700 0.021 0.000 2.440 223 S HA -0.059 4.411 4.470 0.000 0.000 0.238 223 S C 2.151 176.924 174.600 0.289 0.000 1.010 223 S CA 0.613 58.904 58.200 0.151 0.000 0.972 223 S CB -0.089 63.205 63.200 0.157 0.000 0.774 223 S HN 0.285 nan 8.310 nan 0.000 0.501 224 L N -0.323 120.966 121.223 0.111 0.000 2.585 224 L HA 0.290 4.631 4.340 0.000 0.000 0.226 224 L C 1.598 178.568 176.870 0.165 0.000 1.113 224 L CA 0.437 55.436 54.840 0.264 0.000 0.876 224 L CB 0.155 42.246 42.059 0.052 0.000 1.072 224 L HN 0.476 nan 8.230 nan 0.000 0.468 225 G N -0.055 108.742 108.800 -0.006 0.000 2.183 225 G HA2 -0.162 3.798 3.960 0.000 0.000 0.168 225 G HA3 -0.162 3.798 3.960 0.000 0.000 0.168 225 G C 0.038 174.888 174.900 -0.083 0.000 1.008 225 G CA -0.617 44.444 45.100 -0.064 0.000 0.677 225 G HN 0.082 nan 8.290 nan 0.000 0.498 226 L N 1.786 122.938 121.223 -0.118 0.000 2.399 226 L HA 0.667 5.007 4.340 0.000 0.000 0.266 226 L C 1.195 178.031 176.870 -0.058 0.000 1.114 226 L CA -0.144 54.622 54.840 -0.124 0.000 0.804 226 L CB 1.448 43.370 42.059 -0.228 0.000 1.146 226 L HN 0.382 nan 8.230 nan 0.000 0.451 227 S N -1.044 114.617 115.700 -0.064 0.000 2.776 227 S HA 0.439 4.909 4.470 0.000 0.000 0.306 227 S C -0.375 174.197 174.600 -0.046 0.000 1.114 227 S CA -0.922 57.233 58.200 -0.076 0.000 0.973 227 S CB 0.728 63.878 63.200 -0.083 0.000 1.250 227 S HN 0.515 nan 8.310 nan 0.000 0.549 228 H N 0.087 119.210 119.070 0.089 0.000 2.690 228 H HA 0.466 5.022 4.556 -0.000 0.000 0.365 228 H C 0.301 175.657 175.328 0.048 0.000 1.142 228 H CA 0.160 56.248 56.048 0.068 0.000 1.417 228 H CB 0.747 30.547 29.762 0.062 0.000 1.446 228 H HN 0.537 nan 8.280 nan 0.000 0.599 229 S N -0.026 115.811 115.700 0.228 0.000 2.651 229 S HA 0.125 4.595 4.470 0.000 0.000 0.291 229 S C 1.037 175.765 174.600 0.214 0.000 1.141 229 S CA -0.372 57.942 58.200 0.190 0.000 1.027 229 S CB 0.849 64.173 63.200 0.207 0.000 1.043 229 S HN 0.824 nan 8.310 nan 0.000 0.530 230 T N -0.564 114.114 114.554 0.207 0.000 3.069 230 T HA 0.208 4.558 4.350 0.000 0.000 0.252 230 T C 0.109 174.988 174.700 0.299 0.000 1.053 230 T CA -0.267 61.985 62.100 0.254 0.000 0.964 230 T CB -0.137 68.821 68.868 0.150 0.000 1.005 230 T HN 0.496 nan 8.240 nan 0.000 0.532 231 D N 2.449 122.989 120.400 0.232 0.000 2.336 231 D HA 0.114 4.754 4.640 0.000 0.000 0.249 231 D C 1.613 177.874 176.300 -0.066 0.000 1.213 231 D CA -0.739 53.312 54.000 0.084 0.000 0.870 231 D CB 0.772 41.614 40.800 0.071 0.000 1.076 231 D HN 0.486 nan 8.370 nan 0.000 0.483 232 I N 1.233 121.595 120.570 -0.347 0.000 2.657 232 I HA -0.036 4.134 4.170 0.000 0.000 0.261 232 I C 1.401 177.290 176.117 -0.381 0.000 1.212 232 I CA 0.996 61.842 61.300 -0.756 0.000 1.453 232 I CB -0.110 37.545 38.000 -0.574 0.000 1.092 232 I HN 0.317 nan 8.210 nan 0.000 0.452 233 G N 0.816 109.507 108.800 -0.182 0.000 3.042 233 G HA2 0.495 4.455 3.960 0.000 0.000 0.212 233 G HA3 0.495 4.455 3.960 0.000 0.000 0.212 233 G C 0.690 175.559 174.900 -0.051 0.000 1.166 233 G CA 0.304 45.337 45.100 -0.113 0.000 0.767 233 G HN 0.563 nan 8.290 nan 0.000 0.546 234 A N 0.099 122.920 122.820 0.002 0.000 2.340 234 A HA 0.584 4.904 4.320 0.000 0.000 0.268 234 A C 1.382 179.039 177.584 0.121 0.000 1.100 234 A CA -0.529 51.550 52.037 0.071 0.000 0.803 234 A CB 0.613 19.688 19.000 0.124 0.000 1.043 234 A HN 0.165 nan 8.150 nan 0.000 0.488 235 L N 1.222 122.506 121.223 0.103 0.000 2.131 235 L HA -0.146 4.194 4.340 0.000 0.000 0.210 235 L C 1.559 178.608 176.870 0.298 0.000 1.092 235 L CA 0.902 55.829 54.840 0.145 0.000 0.759 235 L CB -0.347 41.751 42.059 0.065 0.000 0.903 235 L HN 0.673 nan 8.230 nan 0.000 0.435 236 M N -1.267 118.483 119.600 0.250 0.000 2.618 236 M HA 0.025 4.505 4.480 0.000 0.000 0.240 236 M C 0.365 176.886 176.300 0.367 0.000 1.123 236 M CA -0.088 55.336 55.300 0.206 0.000 1.060 236 M CB -1.145 31.494 32.600 0.064 0.000 1.535 236 M HN 0.015 nan 8.290 nan 0.000 0.507 237 Y N 3.887 124.308 120.300 0.202 0.000 2.683 237 Y HA 0.034 4.585 4.550 0.001 0.000 0.340 237 Y C -1.214 174.714 175.900 0.046 0.000 1.245 237 Y CA -1.038 57.123 58.100 0.101 0.000 1.485 237 Y CB 0.495 38.985 38.460 0.051 0.000 1.328 237 Y HN 0.072 nan 8.280 nan 0.000 0.603 238 P HA -0.042 nan 4.420 nan 0.000 0.233 238 P C -0.694 176.378 177.300 -0.380 0.000 1.167 238 P CA 0.819 63.499 63.100 -0.700 0.000 0.770 238 P CB 0.132 31.363 31.700 -0.782 0.000 0.837 239 S N -1.357 114.230 115.700 -0.188 0.000 2.536 239 S HA 0.391 4.861 4.470 0.000 0.000 0.298 239 S C -0.705 173.999 174.600 0.173 0.000 1.083 239 S CA -0.973 57.247 58.200 0.033 0.000 0.995 239 S CB 0.940 64.213 63.200 0.122 0.000 1.058 239 S HN -0.009 nan 8.310 nan 0.000 0.488 240 Y N 2.667 122.989 120.300 0.038 0.000 2.597 240 Y HA 0.391 4.942 4.550 0.001 0.000 0.336 240 Y C 0.509 176.513 175.900 0.173 0.000 1.216 240 Y CA 1.067 59.228 58.100 0.101 0.000 1.463 240 Y CB 0.427 38.958 38.460 0.119 0.000 1.303 240 Y HN 1.021 nan 8.280 nan 0.000 0.576 241 T N 3.760 118.077 114.554 -0.395 0.000 2.883 241 T HA 0.585 4.935 4.350 0.000 0.000 0.301 241 T C -1.604 172.845 174.700 -0.420 0.000 1.158 241 T CA -0.810 61.135 62.100 -0.259 0.000 1.007 241 T CB 1.690 70.498 68.868 -0.101 0.000 1.186 241 T HN 0.577 nan 8.240 nan 0.000 0.499 242 F N 2.049 121.807 119.950 -0.320 0.000 2.653 242 F HA 0.524 5.052 4.527 0.002 0.000 0.327 242 F C 0.685 176.455 175.800 -0.051 0.000 1.195 242 F CA -0.530 57.357 58.000 -0.188 0.000 0.993 242 F CB 2.069 41.032 39.000 -0.061 0.000 1.259 242 F HN 0.775 nan 8.300 nan 0.000 0.478 243 S N 2.706 117.991 115.700 -0.692 0.000 2.535 243 S HA 0.471 4.941 4.470 0.000 0.000 0.214 243 S C 1.365 175.579 174.600 -0.643 0.000 0.980 243 S CA 0.547 58.446 58.200 -0.500 0.000 0.907 243 S CB 0.462 63.470 63.200 -0.321 0.000 0.790 243 S HN 1.854 nan 8.310 nan 0.000 0.510 244 G N 0.741 108.767 108.800 -1.290 0.000 2.376 244 G HA2 -0.165 3.795 3.960 0.000 0.000 0.208 244 G HA3 -0.165 3.795 3.960 0.000 0.000 0.208 244 G C -0.375 174.331 174.900 -0.323 0.000 1.032 244 G CA 0.059 44.811 45.100 -0.581 0.000 0.641 244 G HN 0.665 nan 8.290 nan 0.000 0.503 245 D N 0.688 120.882 120.400 -0.343 0.000 2.620 245 D HA 0.540 5.180 4.640 0.000 0.000 0.252 245 D C -0.148 176.074 176.300 -0.130 0.000 1.207 245 D CA -0.344 53.582 54.000 -0.124 0.000 0.884 245 D CB 1.755 42.503 40.800 -0.086 0.000 1.262 245 D HN 0.299 nan 8.370 nan 0.000 0.552 246 V N 5.027 124.944 119.914 0.004 0.000 2.408 246 V HA 0.385 4.505 4.120 0.000 0.000 0.267 246 V C 0.040 176.115 176.094 -0.032 0.000 1.047 246 V CA -0.143 62.157 62.300 0.000 0.000 0.937 246 V CB 0.826 32.718 31.823 0.116 0.000 0.999 246 V HN 0.490 nan 8.190 nan 0.000 0.472 247 Q N 3.520 123.261 119.800 -0.098 0.000 2.416 247 Q HA 0.549 4.889 4.340 0.000 0.000 0.281 247 Q C -0.853 175.047 176.000 -0.166 0.000 1.067 247 Q CA -0.779 54.951 55.803 -0.122 0.000 0.809 247 Q CB 2.926 31.611 28.738 -0.089 0.000 1.418 247 Q HN 0.562 nan 8.270 nan 0.000 0.411 248 L N 1.119 122.210 121.223 -0.218 0.000 2.426 248 L HA 0.448 4.788 4.340 0.000 0.000 0.271 248 L C 0.591 177.391 176.870 -0.118 0.000 1.169 248 L CA -0.325 54.374 54.840 -0.234 0.000 0.836 248 L CB 0.518 42.397 42.059 -0.301 0.000 1.112 248 L HN 0.649 nan 8.230 nan 0.000 0.465 249 A N 2.122 124.899 122.820 -0.071 0.000 2.257 249 A HA 0.233 4.553 4.320 0.000 0.000 0.289 249 A C 0.755 178.334 177.584 -0.008 0.000 1.095 249 A CA -0.406 51.611 52.037 -0.034 0.000 0.836 249 A CB 0.863 19.856 19.000 -0.013 0.000 1.111 249 A HN 0.758 nan 8.150 nan 0.000 0.497 250 Q N 0.056 119.856 119.800 0.001 0.000 2.112 250 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 250 Q C 1.320 177.344 176.000 0.040 0.000 0.987 250 Q CA 2.751 58.565 55.803 0.018 0.000 0.858 250 Q CB -0.449 28.298 28.738 0.014 0.000 0.905 250 Q HN 0.935 nan 8.270 nan 0.000 0.420 251 D N -0.637 119.791 120.400 0.046 0.000 2.149 251 D HA -0.166 4.474 4.640 0.000 0.000 0.198 251 D C 1.081 177.442 176.300 0.101 0.000 0.990 251 D CA 1.510 55.550 54.000 0.068 0.000 0.839 251 D CB -0.049 40.793 40.800 0.071 0.000 0.948 251 D HN 0.344 nan 8.370 nan 0.000 0.460 252 D N -0.209 120.258 120.400 0.112 0.000 2.097 252 D HA -0.111 4.529 4.640 0.000 0.000 0.197 252 D C 2.324 178.764 176.300 0.234 0.000 0.984 252 D CA 0.668 54.788 54.000 0.200 0.000 0.826 252 D CB -0.210 40.674 40.800 0.140 0.000 0.973 252 D HN 0.369 nan 8.370 nan 0.000 0.460 253 I N 1.526 122.174 120.570 0.131 0.000 2.179 253 I HA -0.246 3.924 4.170 0.000 0.000 0.242 253 I C 1.977 178.176 176.117 0.137 0.000 1.088 253 I CA 1.076 62.457 61.300 0.134 0.000 1.357 253 I CB -0.188 37.852 38.000 0.066 0.000 1.051 253 I HN -0.153 nan 8.210 nan 0.000 0.409 254 D N 1.006 121.466 120.400 0.100 0.000 2.133 254 D HA -0.165 4.475 4.640 0.000 0.000 0.195 254 D C 2.172 178.526 176.300 0.089 0.000 0.997 254 D CA 1.727 55.776 54.000 0.082 0.000 0.840 254 D CB -0.644 40.192 40.800 0.060 0.000 0.947 254 D HN 0.434 nan 8.370 nan 0.000 0.452 255 G N 0.577 109.440 108.800 0.106 0.000 2.404 255 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 255 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 255 G C 1.670 176.630 174.900 0.099 0.000 1.174 255 G CA 0.356 45.508 45.100 0.087 0.000 0.780 255 G HN 0.241 nan 8.290 nan 0.000 0.537 256 I N 0.443 121.124 120.570 0.185 0.000 2.439 256 I HA -0.027 4.144 4.170 0.000 0.000 0.251 256 I C 2.741 178.992 176.117 0.223 0.000 1.139 256 I CA 1.072 62.510 61.300 0.229 0.000 1.438 256 I CB -0.130 38.097 38.000 0.378 0.000 1.085 256 I HN 0.210 nan 8.210 nan 0.000 0.427 257 Q N -0.097 119.811 119.800 0.180 0.000 2.297 257 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 257 Q C 2.160 178.208 176.000 0.078 0.000 0.962 257 Q CA 1.124 57.013 55.803 0.143 0.000 0.879 257 Q CB -0.237 28.571 28.738 0.117 0.000 0.947 257 Q HN 0.612 nan 8.270 nan 0.000 0.462 258 A N 0.308 123.154 122.820 0.044 0.000 2.121 258 A HA -0.077 4.243 4.320 0.000 0.000 0.218 258 A C 1.749 179.293 177.584 -0.067 0.000 1.154 258 A CA 0.880 52.915 52.037 -0.003 0.000 0.679 258 A CB -0.179 18.819 19.000 -0.003 0.000 0.795 258 A HN 0.301 nan 8.150 nan 0.000 0.458 259 I N -3.746 116.746 120.570 -0.130 0.000 3.445 259 I HA 0.052 4.222 4.170 0.000 0.000 0.288 259 I C 1.068 176.860 176.117 -0.541 0.000 1.198 259 I CA 0.670 61.739 61.300 -0.384 0.000 1.417 259 I CB 0.325 37.963 38.000 -0.604 0.000 1.205 259 I HN 0.303 nan 8.210 nan 0.000 0.448 260 Y N 1.063 121.397 120.300 0.057 0.000 2.527 260 Y HA 0.502 5.052 4.550 -0.000 0.000 0.247 260 Y C 1.098 177.032 175.900 0.057 0.000 1.138 260 Y CA -0.074 58.065 58.100 0.064 0.000 1.228 260 Y CB 0.478 38.988 38.460 0.083 0.000 1.252 260 Y HN 0.142 nan 8.280 nan 0.000 0.531 261 G N 1.408 110.296 108.800 0.147 0.000 2.760 261 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 261 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 261 G C -0.566 174.410 174.900 0.126 0.000 1.359 261 G CA -0.941 44.227 45.100 0.113 0.000 0.861 261 G HN 0.197 nan 8.290 nan 0.000 0.541 262 R N -0.055 120.502 120.500 0.095 0.000 2.668 262 R HA 0.696 5.036 4.340 0.000 0.000 0.279 262 R C 0.881 177.225 176.300 0.074 0.000 0.976 262 R CA -0.182 55.970 56.100 0.087 0.000 0.978 262 R CB 1.710 32.050 30.300 0.067 0.000 1.133 262 R HN 0.938 nan 8.270 nan 0.000 0.484 263 S N 0.000 115.742 115.700 0.069 0.000 2.498 263 S HA 0.000 4.470 4.470 0.000 0.000 0.327 263 S CA 0.000 58.231 58.200 0.052 0.000 1.107 263 S CB 0.000 63.229 63.200 0.049 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517