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 3kmf_1_C DATA FIRST_RESID 201 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 201 V HA 0.000 4.129 4.120 0.015 0.000 0.244 201 V C 0.000 176.097 176.094 0.004 0.000 1.182 201 V CA 0.000 62.301 62.300 0.001 0.000 1.235 201 V CB 0.000 31.833 31.823 0.017 0.000 1.184 202 H N 0.736 119.787 119.070 -0.033 0.000 2.908 202 H HA 0.320 4.852 4.556 -0.039 0.000 0.269 202 H C 0.157 175.462 175.328 -0.039 0.000 1.303 202 H CA -0.067 55.961 56.048 -0.034 0.000 1.341 202 H CB -0.255 29.492 29.762 -0.025 0.000 1.519 202 H HN -0.218 nan 8.280 nan 0.000 0.505 203 L N 3.425 124.496 121.223 -0.252 0.000 2.334 203 L HA 0.344 4.634 4.340 -0.084 0.000 0.272 203 L C 0.720 177.414 176.870 -0.295 0.000 1.020 203 L CA -0.886 53.843 54.840 -0.185 0.000 0.812 203 L CB 0.940 42.908 42.059 -0.153 0.000 1.264 203 L HN -0.152 nan 8.230 nan 0.000 0.439 204 T N -0.028 114.428 114.554 -0.164 0.000 2.754 204 T HA 0.331 4.573 4.350 -0.180 0.000 0.286 204 T C -0.967 173.656 174.700 -0.128 0.000 0.997 204 T CA -1.764 60.255 62.100 -0.135 0.000 0.982 204 T CB 0.454 69.292 68.868 -0.049 0.000 1.027 204 T HN -0.158 nan 8.240 nan 0.000 0.529 205 P HA -0.078 4.283 4.420 -0.099 0.000 0.222 205 P C 0.794 178.051 177.300 -0.071 0.000 1.147 205 P CA 0.770 63.820 63.100 -0.084 0.000 0.790 205 P CB 0.044 31.707 31.700 -0.062 0.000 0.780 206 E N 0.308 120.472 120.200 -0.061 0.000 2.170 206 E HA -0.116 4.206 4.350 -0.047 0.000 0.191 206 E C 1.578 178.140 176.600 -0.064 0.000 0.981 206 E CA 0.923 57.292 56.400 -0.052 0.000 0.830 206 E CB -0.755 28.922 29.700 -0.038 0.000 0.775 206 E HN 0.297 nan 8.360 nan 0.000 0.470 207 E N 1.090 121.242 120.200 -0.079 0.000 2.152 207 E HA -0.016 4.281 4.350 -0.089 0.000 0.192 207 E C 1.856 178.379 176.600 -0.129 0.000 0.983 207 E CA 0.297 56.639 56.400 -0.098 0.000 0.818 207 E CB 0.107 29.750 29.700 -0.096 0.000 0.758 207 E HN 0.165 nan 8.360 nan 0.000 0.467 208 K N 0.003 120.327 120.400 -0.127 0.000 2.062 208 K HA -0.036 4.181 4.320 -0.170 0.000 0.205 208 K C 2.135 178.667 176.600 -0.114 0.000 1.051 208 K CA -0.069 56.135 56.287 -0.139 0.000 0.941 208 K CB 0.151 32.570 32.500 -0.134 0.000 0.719 208 K HN 0.048 nan 8.250 nan 0.000 0.440 209 S N 0.176 115.825 115.700 -0.085 0.000 2.382 209 S HA -0.202 4.236 4.470 -0.054 0.000 0.228 209 S C 2.028 176.599 174.600 -0.049 0.000 1.027 209 S CA 0.669 58.834 58.200 -0.058 0.000 0.991 209 S CB -0.069 63.104 63.200 -0.045 0.000 0.823 209 S HN 0.306 nan 8.310 nan 0.000 0.469 210 A N 1.291 124.073 122.820 -0.063 0.000 1.845 210 A HA -0.032 4.275 4.320 -0.022 0.000 0.215 210 A C 1.966 179.523 177.584 -0.045 0.000 1.195 210 A CA 1.814 53.822 52.037 -0.048 0.000 0.616 210 A CB -1.057 17.905 19.000 -0.062 0.000 0.832 210 A HN 0.508 nan 8.150 nan 0.000 0.443 211 V N 1.519 121.343 119.914 -0.149 0.000 2.231 211 V HA -0.503 3.371 4.120 -0.410 0.000 0.250 211 V C 1.716 177.821 176.094 0.018 0.000 1.058 211 V CA 1.609 63.765 62.300 -0.240 0.000 1.022 211 V CB -0.332 31.259 31.823 -0.387 0.000 0.640 211 V HN 0.216 nan 8.190 nan 0.000 0.445 212 T N 1.333 115.882 114.554 -0.008 0.000 2.759 212 T HA -0.262 4.155 4.350 0.111 0.000 0.269 212 T C 1.221 175.987 174.700 0.110 0.000 1.042 212 T CA 0.530 62.668 62.100 0.063 0.000 1.140 212 T CB -0.043 68.825 68.868 -0.000 0.000 0.864 212 T HN -0.162 nan 8.240 nan 0.000 0.455 213 A N 1.435 124.294 122.820 0.066 0.000 1.858 213 A HA -0.073 4.277 4.320 0.051 0.000 0.216 213 A C 2.579 180.205 177.584 0.070 0.000 1.190 213 A CA 1.075 53.145 52.037 0.056 0.000 0.617 213 A CB -0.448 18.568 19.000 0.027 0.000 0.827 213 A HN 0.008 nan 8.150 nan 0.000 0.443 214 L N -1.137 120.135 121.223 0.081 0.000 2.141 214 L HA -0.174 4.093 4.340 -0.120 0.000 0.209 214 L C 1.764 178.673 176.870 0.064 0.000 1.094 214 L CA 0.030 54.861 54.840 -0.014 0.000 0.763 214 L CB -0.697 41.356 42.059 -0.010 0.000 0.908 214 L HN 0.084 nan 8.230 nan 0.000 0.437 215 W N -0.145 121.198 121.300 0.072 0.000 3.077 215 W HA 0.081 4.813 4.660 0.119 0.000 0.245 215 W C 1.531 178.098 176.519 0.081 0.000 1.316 215 W CA 0.657 58.071 57.345 0.113 0.000 1.537 215 W CB -0.016 29.545 29.460 0.169 0.000 1.131 215 W HN 0.367 nan 8.180 nan 0.000 0.695 216 G N 0.663 109.545 108.800 0.138 0.000 2.813 216 G HA2 -0.184 3.830 3.960 0.089 0.000 0.209 216 G HA3 -0.184 3.824 3.960 0.079 0.000 0.209 216 G C 1.158 176.070 174.900 0.020 0.000 1.150 216 G CA 0.307 45.452 45.100 0.075 0.000 0.785 216 G HN 0.378 nan 8.290 nan 0.000 0.535 217 K N 0.038 120.448 120.400 0.016 0.000 2.506 217 K HA 0.397 4.734 4.320 0.027 0.000 0.204 217 K C -0.221 176.391 176.600 0.020 0.000 1.045 217 K CA -0.513 55.811 56.287 0.062 0.000 1.074 217 K CB 0.907 33.517 32.500 0.183 0.000 0.842 217 K HN -0.021 nan 8.250 nan 0.000 0.514 218 V N 2.984 122.778 119.914 -0.200 0.000 2.406 218 V HA 0.083 4.002 4.120 -0.335 0.000 0.272 218 V C 0.042 175.895 176.094 -0.402 0.000 1.043 218 V CA -0.419 61.614 62.300 -0.446 0.000 0.915 218 V CB 0.816 31.974 31.823 -1.109 0.000 0.988 218 V HN -0.350 nan 8.190 nan 0.000 0.466 219 N N 8.018 126.536 118.700 -0.303 0.000 2.671 219 N HA 0.068 4.722 4.740 -0.143 0.000 0.274 219 N C 1.019 176.416 175.510 -0.190 0.000 1.188 219 N CA -0.372 52.566 53.050 -0.187 0.000 1.065 219 N CB 0.487 38.904 38.487 -0.117 0.000 1.415 219 N HN -0.010 nan 8.380 nan 0.000 0.511 220 V N 4.437 124.248 119.914 -0.172 0.000 2.357 220 V HA -0.464 3.594 4.120 -0.104 0.000 0.257 220 V C 1.458 177.543 176.094 -0.016 0.000 1.082 220 V CA 1.256 63.519 62.300 -0.062 0.000 1.078 220 V CB -0.153 31.715 31.823 0.076 0.000 0.663 220 V HN 0.068 nan 8.190 nan 0.000 0.455 221 D N -0.243 120.142 120.400 -0.025 0.000 2.249 221 D HA -0.127 4.515 4.640 0.004 0.000 0.205 221 D C 1.693 177.978 176.300 -0.026 0.000 0.962 221 D CA 0.721 54.713 54.000 -0.013 0.000 0.860 221 D CB 0.201 40.995 40.800 -0.010 0.000 0.955 221 D HN 0.284 nan 8.370 nan 0.000 0.505 222 E N -0.423 119.750 120.200 -0.045 0.000 2.060 222 E HA -0.091 4.243 4.350 -0.026 0.000 0.189 222 E C 2.017 178.593 176.600 -0.041 0.000 0.974 222 E CA -0.013 56.365 56.400 -0.036 0.000 0.808 222 E CB 0.260 29.944 29.700 -0.027 0.000 0.768 222 E HN -0.001 nan 8.360 nan 0.000 0.453 223 V N 1.039 120.902 119.914 -0.085 0.000 2.490 223 V HA -0.171 3.908 4.120 -0.067 0.000 0.250 223 V C 1.960 178.030 176.094 -0.041 0.000 1.061 223 V CA -0.139 62.106 62.300 -0.092 0.000 1.064 223 V CB 0.127 31.835 31.823 -0.192 0.000 0.670 223 V HN -0.150 nan 8.190 nan 0.000 0.461 224 G N 0.954 109.741 108.800 -0.021 0.000 2.446 224 G HA2 -0.048 3.914 3.960 0.004 0.000 0.217 224 G HA3 -0.048 3.918 3.960 0.010 0.000 0.217 224 G C 1.491 176.388 174.900 -0.005 0.000 1.168 224 G CA 0.127 45.227 45.100 -0.001 0.000 0.771 224 G HN 0.139 nan 8.290 nan 0.000 0.551 225 G N 0.660 109.455 108.800 -0.009 0.000 2.534 225 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.217 225 G HA3 -0.051 3.901 3.960 -0.014 0.000 0.217 225 G C 1.387 176.279 174.900 -0.014 0.000 1.128 225 G CA -0.294 44.801 45.100 -0.010 0.000 0.784 225 G HN 0.163 nan 8.290 nan 0.000 0.542 226 E N 0.423 120.614 120.200 -0.014 0.000 2.190 226 E HA -0.043 4.297 4.350 -0.017 0.000 0.191 226 E C 2.724 179.312 176.600 -0.019 0.000 0.978 226 E CA -0.000 56.391 56.400 -0.014 0.000 0.839 226 E CB -0.034 29.668 29.700 0.003 0.000 0.787 226 E HN 0.289 nan 8.360 nan 0.000 0.473 227 A N 0.584 123.392 122.820 -0.019 0.000 1.872 227 A HA -0.157 4.151 4.320 -0.021 0.000 0.214 227 A C 1.693 179.274 177.584 -0.005 0.000 1.187 227 A CA 0.571 52.597 52.037 -0.019 0.000 0.614 227 A CB -0.433 18.546 19.000 -0.035 0.000 0.826 227 A HN -0.223 nan 8.150 nan 0.000 0.442 228 L N 0.068 121.293 121.223 0.003 0.000 2.201 228 L HA 0.035 4.397 4.340 0.038 0.000 0.212 228 L C 1.851 178.712 176.870 -0.016 0.000 1.105 228 L CA 0.026 54.875 54.840 0.015 0.000 0.775 228 L CB -0.078 42.004 42.059 0.038 0.000 0.913 228 L HN 0.058 nan 8.230 nan 0.000 0.440 229 G N -0.273 108.512 108.800 -0.024 0.000 2.426 229 G HA2 -0.127 3.810 3.960 -0.039 0.000 0.214 229 G HA3 -0.127 3.814 3.960 -0.033 0.000 0.214 229 G C 1.385 176.256 174.900 -0.048 0.000 1.156 229 G CA -0.251 44.828 45.100 -0.035 0.000 0.802 229 G HN -0.139 nan 8.290 nan 0.000 0.534 230 R N -0.441 120.029 120.500 -0.050 0.000 2.148 230 R HA 0.012 4.293 4.340 -0.099 0.000 0.227 230 R C 2.042 178.286 176.300 -0.093 0.000 1.103 230 R CA -0.300 55.752 56.100 -0.080 0.000 0.983 230 R CB 0.005 30.260 30.300 -0.075 0.000 0.874 230 R HN 0.235 nan 8.270 nan 0.000 0.451 231 L N 0.520 121.726 121.223 -0.030 0.000 2.156 231 L HA -0.111 4.284 4.340 0.092 0.000 0.208 231 L C 1.375 178.230 176.870 -0.026 0.000 1.095 231 L CA 1.658 56.517 54.840 0.031 0.000 0.770 231 L CB 0.156 42.264 42.059 0.081 0.000 0.914 231 L HN 0.074 nan 8.230 nan 0.000 0.439 232 L N -1.157 120.040 121.223 -0.043 0.000 2.509 232 L HA 0.185 4.500 4.340 -0.041 0.000 0.222 232 L C 2.860 179.671 176.870 -0.098 0.000 1.123 232 L CA -0.217 54.594 54.840 -0.047 0.000 0.856 232 L CB -0.444 41.612 42.059 -0.004 0.000 0.985 232 L HN 0.064 nan 8.230 nan 0.000 0.456 233 V N -0.344 119.488 119.914 -0.137 0.000 2.581 233 V HA -0.074 3.981 4.120 -0.108 0.000 0.240 233 V C 2.012 177.964 176.094 -0.238 0.000 1.054 233 V CA 0.785 62.996 62.300 -0.149 0.000 1.076 233 V CB 0.066 31.813 31.823 -0.126 0.000 0.748 233 V HN 0.070 nan 8.190 nan 0.000 0.474 234 V N -0.043 119.643 119.914 -0.380 0.000 2.488 234 V HA -0.178 3.683 4.120 -0.431 0.000 0.246 234 V C -0.046 175.515 176.094 -0.888 0.000 1.046 234 V CA 1.745 63.663 62.300 -0.636 0.000 1.053 234 V CB -0.120 31.195 31.823 -0.847 0.000 0.679 234 V HN 0.148 nan 8.190 nan 0.000 0.458 235 Y N 0.621 120.658 120.300 -0.439 0.000 2.837 235 Y HA 0.370 4.148 4.550 -1.286 0.000 0.356 235 Y C -1.782 173.626 175.900 -0.820 0.000 1.035 235 Y CA -3.634 53.861 58.100 -1.009 0.000 1.165 235 Y CB -0.668 37.140 38.460 -1.086 0.000 1.147 235 Y HN -0.371 nan 8.280 nan 0.000 0.628 236 P HA -0.115 4.435 4.420 -0.104 -0.192 0.219 236 P C 0.869 178.142 177.300 -0.044 0.000 1.146 236 P CA 1.236 64.257 63.100 -0.131 0.000 0.808 236 P CB 0.204 31.901 31.700 -0.005 0.000 0.779 237 W N 0.822 122.164 121.300 0.070 0.000 2.848 237 W HA -0.041 4.610 4.660 -0.016 0.000 0.241 237 W C 0.565 177.087 176.519 0.005 0.000 1.289 237 W CA 0.203 57.558 57.345 0.016 0.000 1.396 237 W CB -1.480 27.984 29.460 0.007 0.000 1.138 237 W HN -0.234 nan 8.180 nan 0.000 0.677 238 T N -1.447 113.059 114.554 -0.079 0.000 3.035 238 T HA -0.106 4.350 4.350 0.177 0.000 0.259 238 T C 1.674 176.454 174.700 0.135 0.000 1.078 238 T CA 0.222 62.370 62.100 0.081 0.000 1.132 238 T CB 0.130 69.038 68.868 0.067 0.000 0.900 238 T HN -0.177 nan 8.240 nan 0.000 0.480 239 Q N 1.380 121.236 119.800 0.094 0.000 2.376 239 Q HA -0.158 4.390 4.340 0.346 0.000 0.211 239 Q C 1.988 177.951 176.000 -0.061 0.000 0.986 239 Q CA 0.885 56.764 55.803 0.128 0.000 0.886 239 Q CB -0.309 28.476 28.738 0.078 0.000 0.927 239 Q HN 0.592 nan 8.270 nan 0.000 0.457 240 R N -0.551 119.815 120.500 -0.224 0.000 2.276 240 R HA -0.160 4.020 4.340 -0.268 0.000 0.243 240 R C 0.955 176.874 176.300 -0.635 0.000 1.161 240 R CA 1.477 57.315 56.100 -0.437 0.000 1.007 240 R CB -0.238 29.718 30.300 -0.573 0.000 0.867 240 R HN 0.375 nan 8.270 nan 0.000 0.472 241 F N -0.926 118.726 119.950 -0.497 0.000 2.746 241 F HA 0.151 4.396 4.527 -0.470 0.000 0.297 241 F C 0.652 175.879 175.800 -0.956 0.000 1.113 241 F CA -0.205 57.327 58.000 -0.779 0.000 1.367 241 F CB 0.243 38.562 39.000 -1.134 0.000 1.111 241 F HN -0.344 nan 8.300 nan 0.000 0.590 242 F N 0.092 119.899 119.950 -0.238 0.000 2.963 242 F HA 0.426 4.508 4.527 -0.741 0.000 0.321 242 F C 1.241 176.904 175.800 -0.229 0.000 1.234 242 F CA -0.630 57.034 58.000 -0.560 0.000 1.296 242 F CB -0.557 37.859 39.000 -0.974 0.000 0.981 242 F HN -0.164 nan 8.300 nan 0.000 0.507 243 E N 0.435 120.621 120.200 -0.024 0.000 2.106 243 E HA -0.212 4.169 4.350 0.051 0.000 0.192 243 E C 0.744 177.416 176.600 0.121 0.000 0.984 243 E CA 0.523 56.947 56.400 0.039 0.000 0.806 243 E CB 0.071 29.771 29.700 -0.001 0.000 0.750 243 E HN -0.056 nan 8.360 nan 0.000 0.458 244 S N -0.266 115.529 115.700 0.158 0.000 2.871 244 S HA 0.218 4.793 4.470 0.175 0.000 0.254 244 S C 0.693 175.582 174.600 0.481 0.000 1.088 244 S CA -0.210 58.137 58.200 0.244 0.000 1.166 244 S CB -0.370 62.957 63.200 0.211 0.000 0.826 244 S HN 0.068 nan 8.310 nan 0.000 0.471 245 F N 1.147 121.158 119.950 0.101 0.000 2.752 245 F HA 0.071 4.639 4.527 0.070 0.000 0.310 245 F C 1.555 177.382 175.800 0.046 0.000 1.097 245 F CA -0.221 57.826 58.000 0.079 0.000 1.238 245 F CB 0.647 39.701 39.000 0.090 0.000 1.061 245 F HN 0.029 nan 8.300 nan 0.000 0.591 246 G N 0.986 109.921 108.800 0.226 0.000 2.466 246 G HA2 -0.257 3.763 3.960 0.100 0.000 0.218 246 G HA3 -0.257 3.758 3.960 0.091 0.000 0.218 246 G C -0.657 174.308 174.900 0.108 0.000 1.237 246 G CA -1.021 44.153 45.100 0.124 0.000 0.954 246 G HN -0.355 nan 8.290 nan 0.000 0.580 247 D N 2.062 122.503 120.400 0.069 0.000 2.502 247 D HA 0.056 4.725 4.640 0.048 0.000 0.249 247 D C 0.864 177.200 176.300 0.060 0.000 1.188 247 D CA -0.013 54.018 54.000 0.052 0.000 0.890 247 D CB 0.169 40.988 40.800 0.031 0.000 1.140 247 D HN -0.153 nan 8.370 nan 0.000 0.505 248 L N 3.123 124.380 121.223 0.057 0.000 3.358 248 L HA 0.220 4.589 4.340 0.048 0.000 0.301 248 L C 0.513 177.401 176.870 0.031 0.000 1.276 248 L CA -0.395 54.477 54.840 0.053 0.000 1.028 248 L CB 0.024 42.128 42.059 0.076 0.000 1.421 248 L HN 0.049 nan 8.230 nan 0.000 0.604 249 S N 1.411 117.125 115.700 0.024 0.000 2.380 249 S HA -0.061 4.419 4.470 0.016 0.000 0.217 249 S C 0.607 175.210 174.600 0.005 0.000 1.036 249 S CA 0.577 58.786 58.200 0.014 0.000 1.050 249 S CB -0.009 63.199 63.200 0.012 0.000 1.016 249 S HN 0.032 nan 8.310 nan 0.000 0.419 250 T N 0.336 114.891 114.554 0.001 0.000 2.902 250 T HA 0.387 4.731 4.350 -0.009 0.000 0.280 250 T C -1.695 172.997 174.700 -0.014 0.000 0.992 250 T CA -2.812 59.284 62.100 -0.007 0.000 1.015 250 T CB 0.424 69.287 68.868 -0.008 0.000 1.044 250 T HN -0.376 nan 8.240 nan 0.000 0.520 251 P HA -0.058 4.340 4.420 -0.036 0.000 0.220 251 P C 0.547 177.831 177.300 -0.027 0.000 1.148 251 P CA 0.765 63.845 63.100 -0.033 0.000 0.803 251 P CB 0.511 32.185 31.700 -0.043 0.000 0.782 252 D N -0.218 120.169 120.400 -0.022 0.000 2.123 252 D HA -0.078 4.548 4.640 -0.023 0.000 0.200 252 D C 2.265 178.557 176.300 -0.014 0.000 0.976 252 D CA 0.419 54.408 54.000 -0.019 0.000 0.831 252 D CB -0.397 40.392 40.800 -0.017 0.000 0.974 252 D HN 0.104 nan 8.370 nan 0.000 0.469 253 A N -0.110 122.705 122.820 -0.008 0.000 1.933 253 A HA -0.173 4.146 4.320 -0.003 0.000 0.218 253 A C 1.827 179.413 177.584 0.003 0.000 1.175 253 A CA 1.147 53.184 52.037 -0.001 0.000 0.628 253 A CB -0.423 18.580 19.000 0.006 0.000 0.814 253 A HN 0.013 nan 8.150 nan 0.000 0.444 254 V N -1.400 118.514 119.914 0.001 0.000 2.379 254 V HA -0.210 3.924 4.120 0.023 0.000 0.245 254 V C 1.579 177.668 176.094 -0.008 0.000 1.044 254 V CA 0.325 62.628 62.300 0.004 0.000 1.036 254 V CB 0.024 31.843 31.823 -0.006 0.000 0.664 254 V HN -0.167 nan 8.190 nan 0.000 0.453 255 M N -0.347 119.242 119.600 -0.018 0.000 2.562 255 M HA 0.149 4.615 4.480 -0.024 0.000 0.257 255 M C 1.592 177.879 176.300 -0.022 0.000 1.099 255 M CA -0.598 54.688 55.300 -0.023 0.000 1.099 255 M CB -0.673 31.910 32.600 -0.029 0.000 1.427 255 M HN 0.096 nan 8.290 nan 0.000 0.489 256 G N 0.509 109.298 108.800 -0.019 0.000 3.774 256 G HA2 0.158 4.104 3.960 -0.024 0.000 0.287 256 G HA3 0.158 4.107 3.960 -0.019 0.000 0.287 256 G C -0.229 174.656 174.900 -0.024 0.000 1.030 256 G CA -0.379 44.708 45.100 -0.021 0.000 0.824 256 G HN 0.108 nan 8.290 nan 0.000 0.518 257 N N 3.081 121.766 118.700 -0.025 0.000 2.408 257 N HA 0.119 4.839 4.740 -0.034 0.000 0.257 257 N C -0.763 174.703 175.510 -0.074 0.000 1.064 257 N CA -2.375 50.652 53.050 -0.037 0.000 0.952 257 N CB 2.096 40.576 38.487 -0.012 0.000 1.093 257 N HN -0.372 nan 8.380 nan 0.000 0.490 258 P HA -0.084 4.290 4.420 -0.076 0.000 0.221 258 P C 0.422 177.620 177.300 -0.170 0.000 1.145 258 P CA 0.885 63.925 63.100 -0.101 0.000 0.795 258 P CB 0.299 31.948 31.700 -0.085 0.000 0.775 259 K N -0.267 119.958 120.400 -0.291 0.000 2.044 259 K HA 0.021 4.075 4.320 -0.444 0.000 0.204 259 K C 2.187 178.489 176.600 -0.497 0.000 1.049 259 K CA 0.814 56.742 56.287 -0.597 0.000 0.945 259 K CB -0.472 31.319 32.500 -1.182 0.000 0.724 259 K HN 0.116 nan 8.250 nan 0.000 0.440 260 V N 2.456 122.221 119.914 -0.249 0.000 2.287 260 V HA -0.403 3.827 4.120 0.182 0.000 0.248 260 V C 1.744 177.837 176.094 -0.001 0.000 1.053 260 V CA 1.134 63.441 62.300 0.012 0.000 1.027 260 V CB 0.122 31.958 31.823 0.021 0.000 0.646 260 V HN -0.072 nan 8.190 nan 0.000 0.447 261 K N 0.610 120.985 120.400 -0.042 0.000 2.032 261 K HA -0.282 4.030 4.320 -0.014 0.000 0.209 261 K C 2.631 179.221 176.600 -0.016 0.000 1.048 261 K CA 0.799 57.070 56.287 -0.027 0.000 0.927 261 K CB 0.091 32.568 32.500 -0.038 0.000 0.712 261 K HN 0.170 nan 8.250 nan 0.000 0.441 262 A N 0.190 122.987 122.820 -0.039 0.000 1.902 262 A HA -0.216 4.093 4.320 -0.017 0.000 0.217 262 A C 1.933 179.535 177.584 0.031 0.000 1.181 262 A CA 0.753 52.778 52.037 -0.020 0.000 0.623 262 A CB -0.640 18.328 19.000 -0.053 0.000 0.818 262 A HN 0.120 nan 8.150 nan 0.000 0.443 263 H N 0.296 119.361 119.070 -0.009 0.000 2.423 263 H HA -0.077 4.539 4.556 0.100 0.000 0.297 263 H C 1.657 177.020 175.328 0.059 0.000 1.075 263 H CA 0.171 56.265 56.048 0.077 0.000 1.342 263 H CB 0.450 30.318 29.762 0.177 0.000 1.395 263 H HN 0.058 nan 8.280 nan 0.000 0.530 264 G N 0.910 109.740 108.800 0.050 0.000 2.422 264 G HA2 -0.126 3.843 3.960 0.015 0.000 0.218 264 G HA3 -0.126 3.845 3.960 0.020 0.000 0.218 264 G C 1.737 176.628 174.900 -0.015 0.000 1.140 264 G CA -0.254 44.851 45.100 0.009 0.000 0.775 264 G HN 0.356 nan 8.290 nan 0.000 0.545 265 K N 1.279 121.670 120.400 -0.014 0.000 2.057 265 K HA -0.175 4.154 4.320 0.015 0.000 0.207 265 K C 2.501 179.101 176.600 -0.001 0.000 1.049 265 K CA 0.245 56.532 56.287 0.001 0.000 0.931 265 K CB 0.084 32.584 32.500 0.000 0.000 0.714 265 K HN 0.202 nan 8.250 nan 0.000 0.440 266 K N 0.685 121.051 120.400 -0.056 0.000 1.984 266 K HA -0.151 4.160 4.320 -0.015 0.000 0.209 266 K C 2.025 178.594 176.600 -0.050 0.000 1.046 266 K CA 1.409 57.654 56.287 -0.070 0.000 0.934 266 K CB -0.090 32.307 32.500 -0.173 0.000 0.717 266 K HN 0.018 nan 8.250 nan 0.000 0.438 267 V N 1.340 121.178 119.914 -0.126 0.000 2.220 267 V HA -0.325 3.772 4.120 -0.038 0.000 0.250 267 V C 2.210 178.340 176.094 0.061 0.000 1.056 267 V CA 1.503 63.775 62.300 -0.046 0.000 1.016 267 V CB -0.213 31.585 31.823 -0.042 0.000 0.639 267 V HN 0.177 nan 8.190 nan 0.000 0.446 268 L N 0.504 121.773 121.223 0.077 0.000 2.549 268 L HA 0.014 4.487 4.340 0.222 0.000 0.229 268 L C 1.493 178.552 176.870 0.315 0.000 1.158 268 L CA 0.524 55.486 54.840 0.204 0.000 0.842 268 L CB -0.297 41.859 42.059 0.162 0.000 0.952 268 L HN 0.081 nan 8.230 nan 0.000 0.452 269 G N -0.342 108.577 108.800 0.198 0.000 2.471 269 G HA2 -0.020 4.076 3.960 0.226 0.000 0.211 269 G HA3 -0.020 4.017 3.960 0.128 0.000 0.211 269 G C 1.383 176.399 174.900 0.193 0.000 1.194 269 G CA -0.455 44.757 45.100 0.187 0.000 0.816 269 G HN -0.095 nan 8.290 nan 0.000 0.545 270 A N 0.880 123.795 122.820 0.158 0.000 2.024 270 A HA -0.240 4.183 4.320 0.171 0.000 0.220 270 A C 1.162 178.878 177.584 0.219 0.000 1.164 270 A CA 0.242 52.380 52.037 0.169 0.000 0.643 270 A CB -0.142 18.924 19.000 0.110 0.000 0.806 270 A HN -0.030 nan 8.150 nan 0.000 0.451 271 F N 0.307 120.286 119.950 0.049 0.000 2.098 271 F HA -0.160 4.362 4.527 -0.009 0.000 0.294 271 F C 2.301 178.109 175.800 0.013 0.000 1.107 271 F CA -0.119 57.889 58.000 0.013 0.000 1.234 271 F CB 0.117 39.108 39.000 -0.015 0.000 1.002 271 F HN -0.332 nan 8.300 nan 0.000 0.472 272 S N 0.491 116.294 115.700 0.172 0.000 2.399 272 S HA -0.144 4.142 4.470 -0.306 0.000 0.231 272 S C 1.670 176.257 174.600 -0.022 0.000 1.022 272 S CA 0.965 59.206 58.200 0.068 0.000 0.983 272 S CB -0.616 62.889 63.200 0.508 0.000 0.803 272 S HN 0.130 nan 8.310 nan 0.000 0.480 273 D N 0.484 120.915 120.400 0.052 0.000 2.363 273 D HA 0.103 4.753 4.640 0.016 0.000 0.220 273 D C 1.697 177.992 176.300 -0.009 0.000 0.994 273 D CA 0.826 54.848 54.000 0.037 0.000 0.890 273 D CB -0.402 40.453 40.800 0.092 0.000 0.906 273 D HN 0.573 nan 8.370 nan 0.000 0.530 274 G N 0.149 108.923 108.800 -0.044 0.000 2.939 274 G HA2 -0.026 3.867 3.960 -0.112 0.000 0.210 274 G HA3 -0.026 3.986 3.960 0.086 0.000 0.210 274 G C 1.271 176.030 174.900 -0.234 0.000 1.160 274 G CA -0.313 44.732 45.100 -0.092 0.000 0.770 274 G HN -0.201 nan 8.290 nan 0.000 0.543 275 L N 0.892 121.923 121.223 -0.320 0.000 2.552 275 L HA 0.059 4.175 4.340 -0.373 0.000 0.227 275 L C 2.377 179.076 176.870 -0.285 0.000 1.146 275 L CA -0.062 54.562 54.840 -0.360 0.000 0.858 275 L CB 0.011 41.794 42.059 -0.460 0.000 0.969 275 L HN 0.092 nan 8.230 nan 0.000 0.451 276 A N -2.021 120.608 122.820 -0.318 0.000 2.195 276 A HA 0.006 4.131 4.320 -0.325 0.000 0.210 276 A C 0.959 178.157 177.584 -0.644 0.000 1.165 276 A CA 0.343 52.108 52.037 -0.455 0.000 0.806 276 A CB -0.042 18.644 19.000 -0.523 0.000 0.847 276 A HN 0.402 nan 8.150 nan 0.000 0.482 277 H N 0.233 119.192 119.070 -0.184 0.000 2.591 277 H HA 0.282 4.744 4.556 -0.157 0.000 0.241 277 H C 1.033 176.237 175.328 -0.207 0.000 1.292 277 H CA -0.551 55.381 56.048 -0.193 0.000 1.022 277 H CB 0.173 29.795 29.762 -0.233 0.000 1.875 277 H HN -0.035 nan 8.280 nan 0.000 0.570 278 L N 0.683 121.827 121.223 -0.131 0.000 2.261 278 L HA -0.115 4.140 4.340 -0.142 0.000 0.216 278 L C 0.801 177.610 176.870 -0.101 0.000 1.114 278 L CA 0.665 55.424 54.840 -0.134 0.000 0.777 278 L CB 0.319 42.284 42.059 -0.158 0.000 0.910 278 L HN -0.143 nan 8.230 nan 0.000 0.440 279 D N -1.176 119.174 120.400 -0.082 0.000 2.349 279 D HA 0.060 4.658 4.640 -0.070 0.000 0.215 279 D C 0.483 176.741 176.300 -0.069 0.000 1.016 279 D CA 0.129 54.088 54.000 -0.068 0.000 0.870 279 D CB 0.330 41.095 40.800 -0.058 0.000 0.917 279 D HN 0.172 nan 8.370 nan 0.000 0.524 280 N N 0.305 118.953 118.700 -0.085 0.000 2.664 280 N HA 0.075 4.746 4.740 -0.115 0.000 0.287 280 N C 0.423 175.814 175.510 -0.200 0.000 1.869 280 N CA -0.054 52.920 53.050 -0.127 0.000 0.832 280 N CB 0.195 38.603 38.487 -0.131 0.000 1.293 280 N HN -0.312 nan 8.380 nan 0.000 0.498 281 L N 0.929 122.046 121.223 -0.177 0.000 2.017 281 L HA -0.086 4.024 4.340 -0.382 0.000 0.208 281 L C 1.402 178.139 176.870 -0.221 0.000 1.073 281 L CA 0.858 55.566 54.840 -0.219 0.000 0.745 281 L CB -0.027 42.003 42.059 -0.049 0.000 0.894 281 L HN -0.139 nan 8.230 nan 0.000 0.432 282 K N 0.323 120.630 120.400 -0.155 0.000 2.032 282 K HA -0.077 4.202 4.320 -0.068 0.000 0.209 282 K C 2.350 178.860 176.600 -0.149 0.000 1.048 282 K CA 0.121 56.313 56.287 -0.159 0.000 0.927 282 K CB -0.033 32.273 32.500 -0.324 0.000 0.712 282 K HN 0.104 nan 8.250 nan 0.000 0.441 283 G N 2.340 111.029 108.800 -0.185 0.000 2.514 283 G HA2 -0.094 3.793 3.960 -0.121 0.000 0.217 283 G HA3 -0.094 3.753 3.960 -0.188 0.000 0.217 283 G C 0.771 175.541 174.900 -0.216 0.000 1.198 283 G CA 0.451 45.446 45.100 -0.174 0.000 0.780 283 G HN 0.243 nan 8.290 nan 0.000 0.565 284 T N -0.316 114.013 114.554 -0.374 0.000 2.759 284 T HA -0.257 3.868 4.350 -0.375 0.000 0.269 284 T C 1.040 175.516 174.700 -0.373 0.000 1.042 284 T CA 0.838 62.633 62.100 -0.507 0.000 1.140 284 T CB -0.115 68.251 68.868 -0.836 0.000 0.864 284 T HN -0.218 nan 8.240 nan 0.000 0.455 285 F N 0.751 120.656 119.950 -0.075 0.000 2.641 285 F HA 0.209 4.701 4.527 -0.058 0.000 0.302 285 F C 1.844 177.626 175.800 -0.031 0.000 1.098 285 F CA -0.951 57.011 58.000 -0.064 0.000 1.318 285 F CB 0.032 38.976 39.000 -0.093 0.000 1.035 285 F HN -0.439 nan 8.300 nan 0.000 0.551 286 A N 1.516 124.400 122.820 0.108 0.000 1.978 286 A HA -0.169 4.240 4.320 0.149 0.000 0.220 286 A C 1.622 179.268 177.584 0.103 0.000 1.170 286 A CA 1.436 53.536 52.037 0.104 0.000 0.636 286 A CB -0.612 18.420 19.000 0.053 0.000 0.810 286 A HN 0.299 nan 8.150 nan 0.000 0.448 287 T N -0.282 114.326 114.554 0.090 0.000 2.894 287 T HA -0.046 4.345 4.350 0.068 0.000 0.258 287 T C 1.821 176.582 174.700 0.102 0.000 1.043 287 T CA 0.234 62.383 62.100 0.081 0.000 1.141 287 T CB -0.063 68.842 68.868 0.061 0.000 0.873 287 T HN 0.011 nan 8.240 nan 0.000 0.449 288 L N 1.129 122.428 121.223 0.127 0.000 2.275 288 L HA -0.081 4.366 4.340 0.179 0.000 0.215 288 L C 2.678 179.618 176.870 0.117 0.000 1.119 288 L CA 0.353 55.274 54.840 0.136 0.000 0.790 288 L CB -0.281 41.821 42.059 0.071 0.000 0.919 288 L HN 0.188 nan 8.230 nan 0.000 0.443 289 S N 0.834 116.587 115.700 0.089 0.000 2.355 289 S HA -0.140 4.392 4.470 0.103 0.000 0.222 289 S C 1.971 176.627 174.600 0.092 0.000 1.031 289 S CA 0.988 59.261 58.200 0.123 0.000 0.993 289 S CB 0.035 63.344 63.200 0.182 0.000 0.859 289 S HN 0.108 nan 8.310 nan 0.000 0.453 290 E N -0.125 120.117 120.200 0.071 0.000 2.058 290 E HA -0.122 4.228 4.350 0.001 0.000 0.194 290 E C 2.060 178.646 176.600 -0.024 0.000 0.997 290 E CA 0.511 56.923 56.400 0.021 0.000 0.801 290 E CB 0.100 29.829 29.700 0.048 0.000 0.746 290 E HN 0.278 nan 8.360 nan 0.000 0.450 291 L N 0.747 121.990 121.223 0.034 0.000 2.046 291 L HA -0.107 4.212 4.340 -0.035 0.000 0.208 291 L C 1.254 178.102 176.870 -0.037 0.000 1.077 291 L CA 0.899 55.743 54.840 0.007 0.000 0.747 291 L CB -0.108 41.985 42.059 0.058 0.000 0.896 291 L HN -0.092 nan 8.230 nan 0.000 0.432 292 H N -2.014 117.016 119.070 -0.067 0.000 2.457 292 H HA -0.159 4.379 4.556 -0.029 0.000 0.294 292 H C 2.259 177.487 175.328 -0.167 0.000 1.064 292 H CA 1.483 57.524 56.048 -0.011 0.000 1.330 292 H CB -0.421 29.484 29.762 0.239 0.000 1.395 292 H HN 0.566 nan 8.280 nan 0.000 0.541 293 C N 1.491 120.548 119.300 -0.404 0.000 2.587 293 C HA -0.167 3.789 4.460 -0.841 0.000 0.282 293 C C 2.073 176.800 174.990 -0.439 0.000 1.277 293 C CA 0.211 58.751 59.018 -0.796 0.000 1.702 293 C CB -0.711 26.285 27.740 -1.241 0.000 2.113 293 C HN 0.365 nan 8.230 nan 0.000 0.490 294 D N 0.694 120.889 120.400 -0.342 0.000 2.144 294 D HA -0.039 4.490 4.640 -0.186 0.000 0.200 294 D C 2.167 178.246 176.300 -0.368 0.000 0.978 294 D CA 1.660 55.519 54.000 -0.234 0.000 0.833 294 D CB -0.209 40.554 40.800 -0.062 0.000 0.961 294 D HN 0.593 nan 8.370 nan 0.000 0.470 295 K N -0.343 119.812 120.400 -0.409 0.000 2.350 295 K HA 0.211 4.331 4.320 -0.333 0.000 0.196 295 K C 2.071 178.333 176.600 -0.563 0.000 1.084 295 K CA -0.011 56.036 56.287 -0.399 0.000 0.967 295 K CB 0.788 33.190 32.500 -0.164 0.000 0.950 295 K HN 0.039 nan 8.250 nan 0.000 0.512 296 L N 0.014 120.931 121.223 -0.511 0.000 2.408 296 L HA 0.125 4.350 4.340 -0.192 0.000 0.215 296 L C -0.045 176.729 176.870 -0.161 0.000 1.081 296 L CA -0.058 54.591 54.840 -0.319 0.000 0.840 296 L CB 0.290 42.135 42.059 -0.357 0.000 1.002 296 L HN -0.179 nan 8.230 nan 0.000 0.468 297 H N 0.470 119.554 119.070 0.024 0.000 2.770 297 H HA -0.139 4.460 4.556 0.072 0.000 0.309 297 H C 0.027 175.479 175.328 0.208 0.000 1.206 297 H CA 0.149 56.258 56.048 0.101 0.000 1.147 297 H CB -1.711 28.109 29.762 0.096 0.000 1.422 297 H HN 0.076 nan 8.280 nan 0.000 0.420 298 V N 2.864 122.916 119.914 0.230 0.000 2.353 298 V HA 0.145 4.369 4.120 0.173 0.000 0.264 298 V C 0.375 176.568 176.094 0.164 0.000 1.049 298 V CA -0.674 61.699 62.300 0.121 0.000 0.896 298 V CB 0.290 32.060 31.823 -0.088 0.000 1.025 298 V HN -0.208 nan 8.190 nan 0.000 0.475 299 D N 9.531 130.012 120.400 0.135 0.000 2.570 299 D HA -0.041 4.606 4.640 0.011 0.000 0.243 299 D C -1.143 174.926 176.300 -0.385 0.000 1.171 299 D CA -1.040 52.936 54.000 -0.039 0.000 0.879 299 D CB 1.087 41.899 40.800 0.021 0.000 1.143 299 D HN -0.030 nan 8.370 nan 0.000 0.511 300 P HA -0.185 3.574 4.420 -1.101 0.000 0.222 300 P C 0.771 177.727 177.300 -0.573 0.000 1.142 300 P CA 0.643 63.309 63.100 -0.724 0.000 0.788 300 P CB 0.513 31.899 31.700 -0.523 0.000 0.767 301 E N -0.027 119.960 120.200 -0.356 0.000 2.110 301 E HA -0.189 4.074 4.350 -0.144 0.000 0.193 301 E C 1.788 178.249 176.600 -0.231 0.000 0.988 301 E CA 1.245 57.523 56.400 -0.204 0.000 0.804 301 E CB -0.980 28.657 29.700 -0.105 0.000 0.745 301 E HN 0.156 nan 8.360 nan 0.000 0.458 302 N N -0.185 118.304 118.700 -0.352 0.000 2.192 302 N HA -0.181 4.491 4.740 -0.114 0.000 0.188 302 N C 1.206 176.619 175.510 -0.161 0.000 1.013 302 N CA 1.172 54.066 53.050 -0.260 0.000 0.863 302 N CB -0.342 37.991 38.487 -0.257 0.000 0.990 302 N HN 0.267 nan 8.380 nan 0.000 0.430 303 F N 1.454 121.390 119.950 -0.023 0.000 2.699 303 F HA 0.164 4.673 4.527 -0.030 0.000 0.298 303 F C 2.193 177.979 175.800 -0.023 0.000 1.154 303 F CA -0.446 57.532 58.000 -0.036 0.000 1.457 303 F CB -0.331 38.629 39.000 -0.067 0.000 1.106 303 F HN -0.312 nan 8.300 nan 0.000 0.585 304 R N -0.463 120.082 120.500 0.075 0.000 2.146 304 R HA 0.037 4.428 4.340 0.083 0.000 0.206 304 R C 1.821 178.125 176.300 0.007 0.000 1.049 304 R CA 0.248 56.375 56.100 0.045 0.000 1.029 304 R CB -0.221 30.084 30.300 0.009 0.000 0.949 304 R HN 0.119 nan 8.270 nan 0.000 0.471 305 L N 0.208 121.399 121.223 -0.054 0.000 2.072 305 L HA -0.126 4.115 4.340 -0.165 0.000 0.205 305 L C 1.988 178.864 176.870 0.011 0.000 1.079 305 L CA 0.572 55.333 54.840 -0.132 0.000 0.752 305 L CB -0.339 41.530 42.059 -0.317 0.000 0.906 305 L HN -0.223 nan 8.230 nan 0.000 0.436 306 L N 1.235 122.484 121.223 0.043 0.000 2.093 306 L HA -0.058 4.326 4.340 0.073 0.000 0.208 306 L C 2.068 178.959 176.870 0.034 0.000 1.085 306 L CA 0.612 55.489 54.840 0.062 0.000 0.755 306 L CB -0.360 41.750 42.059 0.085 0.000 0.904 306 L HN 0.023 nan 8.230 nan 0.000 0.435 307 G N -0.122 108.708 108.800 0.051 0.000 2.471 307 G HA2 -0.238 3.726 3.960 0.006 0.000 0.219 307 G HA3 -0.238 3.775 3.960 0.088 0.000 0.219 307 G C 1.064 176.009 174.900 0.076 0.000 1.125 307 G CA 0.069 45.202 45.100 0.055 0.000 0.775 307 G HN 0.171 nan 8.290 nan 0.000 0.548 308 N N -0.319 118.429 118.700 0.080 0.000 2.402 308 N HA 0.140 4.948 4.740 0.113 0.000 0.174 308 N C 1.500 177.069 175.510 0.098 0.000 1.027 308 N CA -0.057 53.053 53.050 0.101 0.000 0.891 308 N CB 0.169 38.718 38.487 0.104 0.000 1.016 308 N HN 0.448 nan 8.380 nan 0.000 0.439 309 V N 0.563 120.533 119.914 0.093 0.000 3.041 309 V HA -0.123 4.037 4.120 0.068 0.000 0.260 309 V C 1.353 177.456 176.094 0.016 0.000 1.105 309 V CA 0.340 62.681 62.300 0.068 0.000 1.125 309 V CB 0.161 32.036 31.823 0.086 0.000 0.730 309 V HN -0.275 nan 8.190 nan 0.000 0.479 310 L N 0.206 121.431 121.223 0.003 0.000 2.270 310 L HA -0.030 4.280 4.340 -0.051 0.000 0.210 310 L C 1.167 178.014 176.870 -0.038 0.000 1.104 310 L CA 1.329 56.145 54.840 -0.040 0.000 0.804 310 L CB -0.364 41.634 42.059 -0.101 0.000 0.937 310 L HN -0.072 nan 8.230 nan 0.000 0.450 311 V N -0.764 119.162 119.914 0.021 0.000 2.488 311 V HA -0.266 3.850 4.120 -0.005 0.000 0.246 311 V C 2.096 178.171 176.094 -0.032 0.000 1.046 311 V CA 1.696 64.027 62.300 0.051 0.000 1.053 311 V CB -0.219 31.730 31.823 0.210 0.000 0.679 311 V HN 0.391 nan 8.190 nan 0.000 0.458 312 C N 0.214 119.521 119.300 0.012 0.000 2.446 312 C HA -0.042 4.446 4.460 0.046 0.000 0.279 312 C C 2.546 177.514 174.990 -0.036 0.000 1.366 312 C CA 0.139 59.162 59.018 0.009 0.000 1.763 312 C CB -0.548 27.207 27.740 0.026 0.000 1.929 312 C HN 0.350 nan 8.230 nan 0.000 0.509 313 V N 1.344 121.224 119.914 -0.057 0.000 2.346 313 V HA -0.227 3.917 4.120 0.040 0.000 0.244 313 V C 2.430 178.482 176.094 -0.069 0.000 1.037 313 V CA 1.251 63.537 62.300 -0.023 0.000 1.029 313 V CB -0.149 31.660 31.823 -0.022 0.000 0.663 313 V HN 0.138 nan 8.190 nan 0.000 0.454 314 L N 0.676 121.759 121.223 -0.233 0.000 2.265 314 L HA -0.243 4.059 4.340 -0.064 0.000 0.215 314 L C 2.536 179.090 176.870 -0.526 0.000 1.117 314 L CA 0.140 54.784 54.840 -0.327 0.000 0.782 314 L CB -0.600 41.094 42.059 -0.607 0.000 0.914 314 L HN 0.182 nan 8.230 nan 0.000 0.441 315 A N -1.016 121.431 122.820 -0.622 0.000 1.897 315 A HA -0.242 3.857 4.320 -0.368 0.000 0.215 315 A C 2.158 179.752 177.584 0.016 0.000 1.181 315 A CA 0.887 52.743 52.037 -0.301 0.000 0.620 315 A CB -0.363 18.636 19.000 -0.003 0.000 0.821 315 A HN 0.147 nan 8.150 nan 0.000 0.443 316 H N -2.305 116.715 119.070 -0.082 0.000 2.495 316 H HA -0.088 4.446 4.556 -0.036 0.000 0.287 316 H C 1.891 177.158 175.328 -0.102 0.000 1.033 316 H CA 0.636 56.648 56.048 -0.061 0.000 1.307 316 H CB 0.098 29.822 29.762 -0.064 0.000 1.401 316 H HN 0.341 nan 8.280 nan 0.000 0.555 317 H N -0.417 118.492 119.070 -0.269 0.000 2.415 317 H HA -0.048 4.193 4.556 -0.525 0.000 0.297 317 H C 0.969 175.935 175.328 -0.603 0.000 1.048 317 H CA 1.078 56.826 56.048 -0.500 0.000 1.365 317 H CB 0.108 29.525 29.762 -0.575 0.000 1.421 317 H HN 0.331 nan 8.280 nan 0.000 0.533 318 F N -0.291 119.671 119.950 0.020 0.000 2.720 318 F HA 0.026 4.585 4.527 0.054 0.000 0.301 318 F C 1.710 177.542 175.800 0.053 0.000 1.103 318 F CA -0.298 57.735 58.000 0.055 0.000 1.291 318 F CB 0.683 39.748 39.000 0.108 0.000 1.086 318 F HN -0.094 nan 8.300 nan 0.000 0.592 319 G N 1.907 110.809 108.800 0.170 0.000 2.582 319 G HA2 -0.417 3.613 3.960 0.116 0.000 0.288 319 G HA3 -0.417 3.591 3.960 0.079 0.000 0.288 319 G C 1.170 176.191 174.900 0.201 0.000 1.247 319 G CA -0.308 44.875 45.100 0.138 0.000 0.972 319 G HN -0.061 nan 8.290 nan 0.000 0.557 320 K N 1.772 122.256 120.400 0.140 0.000 2.366 320 K HA -0.237 4.157 4.320 0.124 0.000 0.202 320 K C 1.534 178.221 176.600 0.144 0.000 1.045 320 K CA 0.935 57.298 56.287 0.126 0.000 0.934 320 K CB -0.110 32.440 32.500 0.083 0.000 0.746 320 K HN 0.138 nan 8.250 nan 0.000 0.470 321 E N -0.227 120.089 120.200 0.192 0.000 2.216 321 E HA -0.055 4.368 4.350 0.122 0.000 0.192 321 E C 0.710 177.438 176.600 0.213 0.000 0.988 321 E CA -0.239 56.270 56.400 0.183 0.000 0.834 321 E CB 0.122 29.952 29.700 0.216 0.000 0.772 321 E HN 0.117 nan 8.360 nan 0.000 0.479 322 F N 3.594 123.612 119.950 0.114 0.000 2.652 322 F HA 0.109 4.675 4.527 0.065 0.000 0.352 322 F C -0.281 175.572 175.800 0.088 0.000 1.259 322 F CA -0.992 57.067 58.000 0.099 0.000 1.249 322 F CB -0.167 38.918 39.000 0.143 0.000 1.628 322 F HN -0.489 nan 8.300 nan 0.000 0.654 323 T N 4.083 118.576 114.554 -0.101 0.000 2.882 323 T HA 0.320 4.649 4.350 -0.035 0.000 0.287 323 T C -1.206 173.370 174.700 -0.207 0.000 1.014 323 T CA -2.225 59.814 62.100 -0.102 0.000 1.049 323 T CB 0.263 69.103 68.868 -0.048 0.000 1.001 323 T HN -0.183 nan 8.240 nan 0.000 0.525 324 P HA -0.013 4.340 4.420 -0.111 0.000 0.216 324 P C -1.482 175.754 177.300 -0.107 0.000 1.157 324 P CA 1.557 64.597 63.100 -0.100 0.000 0.880 324 P CB -0.824 30.852 31.700 -0.039 0.000 0.791 325 P HA -0.153 4.237 4.420 -0.051 0.000 0.217 325 P C 1.466 178.710 177.300 -0.094 0.000 1.150 325 P CA 1.273 64.332 63.100 -0.069 0.000 0.832 325 P CB -0.405 31.265 31.700 -0.049 0.000 0.787 326 V N -0.632 119.198 119.914 -0.140 0.000 2.427 326 V HA -0.259 3.819 4.120 -0.070 0.000 0.248 326 V C 1.986 177.982 176.094 -0.163 0.000 1.051 326 V CA 1.369 63.587 62.300 -0.137 0.000 1.048 326 V CB -0.273 31.459 31.823 -0.151 0.000 0.666 326 V HN -0.231 nan 8.190 nan 0.000 0.456 327 Q N 0.396 119.957 119.800 -0.399 0.000 2.050 327 Q HA -0.124 4.010 4.340 -0.344 0.000 0.202 327 Q C 2.098 178.110 176.000 0.019 0.000 0.980 327 Q CA 0.595 56.214 55.803 -0.307 0.000 0.840 327 Q CB 0.245 28.795 28.738 -0.313 0.000 0.898 327 Q HN 0.151 nan 8.270 nan 0.000 0.424 328 A N 1.189 123.998 122.820 -0.018 0.000 1.851 328 A HA -0.205 4.142 4.320 0.045 0.000 0.216 328 A C 2.384 179.985 177.584 0.028 0.000 1.195 328 A CA 2.188 54.236 52.037 0.019 0.000 0.622 328 A CB -1.346 17.651 19.000 -0.004 0.000 0.831 328 A HN 0.597 nan 8.150 nan 0.000 0.444 329 A N -1.138 121.668 122.820 -0.023 0.000 1.903 329 A HA -0.336 3.941 4.320 -0.072 0.000 0.219 329 A C 1.642 179.177 177.584 -0.083 0.000 1.191 329 A CA 0.623 52.607 52.037 -0.089 0.000 0.638 329 A CB -0.717 18.177 19.000 -0.177 0.000 0.823 329 A HN 0.437 nan 8.150 nan 0.000 0.451 330 Y N 0.092 120.428 120.300 0.061 0.000 2.224 330 Y HA -0.194 4.426 4.550 0.117 0.000 0.289 330 Y C 2.856 178.835 175.900 0.132 0.000 1.146 330 Y CA 1.698 59.879 58.100 0.135 0.000 1.182 330 Y CB -0.167 38.451 38.460 0.263 0.000 0.983 330 Y HN 0.373 nan 8.280 nan 0.000 0.524 331 Q N -0.948 118.999 119.800 0.245 0.000 2.119 331 Q HA -0.132 4.332 4.340 0.206 0.000 0.201 331 Q C 1.284 177.360 176.000 0.126 0.000 0.972 331 Q CA 0.578 56.488 55.803 0.179 0.000 0.847 331 Q CB -0.151 28.667 28.738 0.135 0.000 0.903 331 Q HN 0.347 nan 8.270 nan 0.000 0.433 332 K N 0.198 120.648 120.400 0.084 0.000 2.097 332 K HA 0.009 4.363 4.320 0.058 0.000 0.205 332 K C 1.947 178.577 176.600 0.050 0.000 1.050 332 K CA 0.105 56.423 56.287 0.052 0.000 0.938 332 K CB 0.169 32.681 32.500 0.020 0.000 0.718 332 K HN 0.071 nan 8.250 nan 0.000 0.442 333 V N 1.338 121.280 119.914 0.048 0.000 2.323 333 V HA -0.216 3.899 4.120 -0.009 0.000 0.244 333 V C 2.297 178.467 176.094 0.126 0.000 1.041 333 V CA 1.691 64.013 62.300 0.037 0.000 1.025 333 V CB -0.458 31.348 31.823 -0.029 0.000 0.656 333 V HN 0.015 nan 8.190 nan 0.000 0.451 334 V N -0.200 119.842 119.914 0.212 0.000 2.358 334 V HA -0.171 4.149 4.120 0.334 0.000 0.246 334 V C 2.571 178.762 176.094 0.162 0.000 1.047 334 V CA 1.873 64.319 62.300 0.242 0.000 1.035 334 V CB -0.349 31.612 31.823 0.230 0.000 0.658 334 V HN 0.030 nan 8.190 nan 0.000 0.452 335 A N 3.286 126.183 122.820 0.127 0.000 1.883 335 A HA -0.279 4.102 4.320 0.102 0.000 0.217 335 A C 2.153 179.792 177.584 0.090 0.000 1.186 335 A CA 1.168 53.264 52.037 0.100 0.000 0.624 335 A CB -0.780 18.269 19.000 0.082 0.000 0.822 335 A HN 0.333 nan 8.150 nan 0.000 0.444 336 G N -0.149 108.698 108.800 0.080 0.000 2.442 336 G HA2 -0.155 3.841 3.960 0.060 0.000 0.219 336 G HA3 -0.155 3.833 3.960 0.047 0.000 0.219 336 G C 1.052 176.004 174.900 0.086 0.000 1.141 336 G CA -0.278 44.862 45.100 0.066 0.000 0.763 336 G HN -0.001 nan 8.290 nan 0.000 0.554 337 V N 0.915 120.891 119.914 0.104 0.000 2.548 337 V HA -0.038 4.189 4.120 0.179 0.000 0.249 337 V C 1.968 178.066 176.094 0.007 0.000 1.055 337 V CA -0.957 61.404 62.300 0.102 0.000 1.065 337 V CB -0.471 31.435 31.823 0.139 0.000 0.681 337 V HN -0.016 nan 8.190 nan 0.000 0.462 338 A N 0.813 123.668 122.820 0.058 0.000 1.873 338 A HA -0.019 4.315 4.320 0.024 0.000 0.215 338 A C 1.337 178.973 177.584 0.087 0.000 1.186 338 A CA 1.203 53.290 52.037 0.083 0.000 0.616 338 A CB -0.268 18.826 19.000 0.156 0.000 0.823 338 A HN 0.035 nan 8.150 nan 0.000 0.442 339 N N 0.088 118.844 118.700 0.092 0.000 2.104 339 N HA -0.161 4.644 4.740 0.109 0.000 0.190 339 N C 1.816 177.402 175.510 0.127 0.000 1.024 339 N CA 0.307 53.420 53.050 0.105 0.000 0.853 339 N CB -0.034 38.508 38.487 0.092 0.000 1.008 339 N HN 0.301 nan 8.380 nan 0.000 0.424 340 A N 0.604 123.488 122.820 0.107 0.000 1.898 340 A HA -0.115 4.277 4.320 0.121 0.000 0.216 340 A C 1.887 179.550 177.584 0.133 0.000 1.181 340 A CA 1.016 53.135 52.037 0.136 0.000 0.620 340 A CB -0.132 18.996 19.000 0.213 0.000 0.819 340 A HN -0.113 nan 8.150 nan 0.000 0.442 341 L N -0.576 120.624 121.223 -0.039 0.000 2.191 341 L HA -0.148 4.105 4.340 -0.145 0.000 0.212 341 L C 2.679 179.608 176.870 0.098 0.000 1.103 341 L CA -0.146 54.571 54.840 -0.205 0.000 0.769 341 L CB -0.530 40.989 42.059 -0.900 0.000 0.908 341 L HN 0.030 nan 8.230 nan 0.000 0.438 342 A N -2.332 120.584 122.820 0.160 0.000 2.415 342 A HA 0.032 4.498 4.320 0.242 0.000 0.248 342 A C 1.571 179.310 177.584 0.259 0.000 1.299 342 A CA -0.159 51.985 52.037 0.178 0.000 0.899 342 A CB -0.881 18.122 19.000 0.004 0.000 0.997 342 A HN 0.214 nan 8.150 nan 0.000 0.506 343 H N 0.354 119.536 119.070 0.187 0.000 2.436 343 H HA -0.040 4.591 4.556 0.126 0.000 0.294 343 H C 0.426 175.859 175.328 0.175 0.000 1.048 343 H CA 0.562 56.701 56.048 0.151 0.000 1.353 343 H CB 0.516 30.343 29.762 0.108 0.000 1.414 343 H HN 0.003 nan 8.280 nan 0.000 0.536 344 K N 0.757 121.270 120.400 0.188 0.000 2.593 344 K HA 0.067 4.392 4.320 0.009 0.000 0.208 344 K C 0.133 176.830 176.600 0.161 0.000 1.051 344 K CA -0.310 56.048 56.287 0.119 0.000 1.111 344 K CB -0.613 31.970 32.500 0.138 0.000 0.849 344 K HN 0.096 nan 8.250 nan 0.000 0.479 345 Y N 2.306 122.637 120.300 0.051 0.000 2.573 345 Y HA -0.036 4.518 4.550 0.008 0.000 0.346 345 Y C 0.932 176.845 175.900 0.021 0.000 1.198 345 Y CA -1.030 57.088 58.100 0.029 0.000 1.627 345 Y CB -0.291 38.193 38.460 0.040 0.000 1.457 345 Y HN -0.245 nan 8.280 nan 0.000 0.483 346 H N 0.000 119.100 119.070 0.050 0.000 2.539 346 H HA 0.000 4.588 4.556 0.053 0.000 0.296 346 H CA 0.000 56.072 56.048 0.040 0.000 1.023 346 H CB 0.000 29.766 29.762 0.006 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496