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 1t0h_1_B DATA FIRST_RESID 207 DATA SEQUENCE RXPFXXXXXX TPPYDVVPSX RPVVLVGPSL KGYEVTDXXQ KALFDFLKHR DATA SEQUENCE FEGRISITRV TADISLAKXX XXXXXXXXAI IERSNTRSSL AEVQSEIERI DATA SEQUENCE FELARTLQLV VLDADTINHP AQLSKTSLAP IIVYVKISSP KVLQRLIKSR DATA SEQUENCE XXXXXXHLNV QXVAADKLAQ CPPQESFDVI LDENQLEDAC EHLADYLEAY DATA SEQUENCE WKATHPPXXX XXXXXXXRT 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 207 R HA 0.000 nan 4.340 nan 0.000 0.208 207 R C 0.000 176.312 176.300 0.020 0.000 0.893 207 R CA 0.000 56.127 56.100 0.045 0.000 0.921 207 R CB 0.000 30.344 30.300 0.073 0.000 0.687 218 P HA 0.281 nan 4.420 nan 0.000 0.268 218 P C -1.844 175.416 177.300 -0.068 0.000 1.204 218 P CA -0.853 62.226 63.100 -0.035 0.000 0.768 218 P CB 0.446 32.147 31.700 0.002 0.000 0.842 219 P HA -0.076 nan 4.420 nan 0.000 0.223 219 P C -0.458 176.713 177.300 -0.214 0.000 1.151 219 P CA 1.260 64.187 63.100 -0.288 0.000 0.787 219 P CB 0.204 31.568 31.700 -0.561 0.000 0.788 220 Y N 0.054 120.364 120.300 0.017 0.000 2.391 220 Y HA 0.423 4.973 4.550 -0.000 0.000 0.341 220 Y C -0.047 175.870 175.900 0.029 0.000 0.965 220 Y CA -2.000 56.114 58.100 0.023 0.000 1.067 220 Y CB 1.048 39.522 38.460 0.022 0.000 1.199 220 Y HN -0.252 nan 8.280 nan 0.000 0.450 221 D N 1.811 122.333 120.400 0.203 0.000 2.233 221 D HA 0.370 5.010 4.640 -0.000 0.000 0.240 221 D C -0.607 175.774 176.300 0.136 0.000 1.074 221 D CA -0.404 53.679 54.000 0.139 0.000 0.838 221 D CB 2.126 42.993 40.800 0.110 0.000 1.124 221 D HN 0.156 nan 8.370 nan 0.000 0.475 222 V N 2.886 122.882 119.914 0.136 0.000 2.479 222 V HA 0.266 4.385 4.120 -0.000 0.000 0.281 222 V C 0.651 176.914 176.094 0.282 0.000 1.031 222 V CA -0.175 62.224 62.300 0.166 0.000 1.038 222 V CB 0.695 32.600 31.823 0.137 0.000 0.981 222 V HN 0.405 nan 8.190 nan 0.000 0.478 223 V N 3.733 123.790 119.914 0.238 0.000 3.141 223 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 223 V C -2.809 173.161 176.094 -0.206 0.000 1.157 223 V CA -2.908 59.459 62.300 0.110 0.000 1.041 223 V CB 1.834 33.667 31.823 0.017 0.000 1.071 223 V HN 0.618 nan 8.190 nan 0.000 0.441 224 P HA 0.265 nan 4.420 nan 0.000 0.268 224 P C 0.022 177.156 177.300 -0.276 0.000 1.208 224 P CA 0.372 62.983 63.100 -0.816 0.000 0.777 224 P CB 0.407 31.658 31.700 -0.748 0.000 0.875 228 P HA 0.078 nan 4.420 nan 0.000 0.271 228 P C -0.175 177.115 177.300 -0.016 0.000 1.216 228 P CA -0.258 62.828 63.100 -0.025 0.000 0.771 228 P CB 0.976 32.658 31.700 -0.030 0.000 0.864 229 V N 4.526 124.448 119.914 0.012 0.000 2.488 229 V HA 0.146 4.266 4.120 -0.000 0.000 0.277 229 V C 0.584 176.721 176.094 0.073 0.000 1.046 229 V CA -0.154 62.163 62.300 0.029 0.000 0.986 229 V CB 1.272 33.126 31.823 0.052 0.000 0.989 229 V HN 0.288 nan 8.190 nan 0.000 0.475 230 V N 6.556 126.507 119.914 0.062 0.000 2.487 230 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 230 V C -0.439 175.705 176.094 0.083 0.000 1.028 230 V CA -0.710 61.645 62.300 0.093 0.000 0.860 230 V CB 1.813 33.675 31.823 0.065 0.000 0.991 230 V HN 0.562 nan 8.190 nan 0.000 0.427 231 L N 5.874 127.167 121.223 0.117 0.000 2.292 231 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 231 L C -0.076 176.825 176.870 0.052 0.000 1.065 231 L CA 0.050 54.913 54.840 0.038 0.000 0.806 231 L CB 1.729 43.751 42.059 -0.062 0.000 1.175 231 L HN 0.616 nan 8.230 nan 0.000 0.431 232 V N 0.558 120.490 119.914 0.031 0.000 2.656 232 V HA 1.075 5.195 4.120 -0.000 0.000 0.307 232 V C 0.115 176.236 176.094 0.045 0.000 1.051 232 V CA -0.126 62.196 62.300 0.037 0.000 0.893 232 V CB 1.002 32.839 31.823 0.023 0.000 0.999 232 V HN 1.120 nan 8.190 nan 0.000 0.426 233 G N 4.656 113.490 108.800 0.056 0.000 2.712 233 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.683 233 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.683 233 G C -1.933 172.990 174.900 0.040 0.000 1.320 233 G CA -0.125 45.027 45.100 0.086 0.000 0.847 233 G HN 0.763 nan 8.290 nan 0.000 0.553 234 P HA 0.095 nan 4.420 nan 0.000 0.223 234 P C 1.007 178.349 177.300 0.070 0.000 1.151 234 P CA 1.901 65.031 63.100 0.050 0.000 0.787 234 P CB 0.492 32.191 31.700 -0.003 0.000 0.788 235 S N -1.889 113.849 115.700 0.063 0.000 3.642 235 S HA 0.437 4.907 4.470 -0.000 0.000 0.312 235 S C -1.078 173.580 174.600 0.097 0.000 1.117 235 S CA -0.692 57.546 58.200 0.064 0.000 1.104 235 S CB -0.266 62.955 63.200 0.035 0.000 1.397 235 S HN -0.139 nan 8.310 nan 0.000 0.756 236 L N 2.393 123.696 121.223 0.133 0.000 2.331 236 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 236 L C 0.155 177.182 176.870 0.261 0.000 1.106 236 L CA -0.308 54.661 54.840 0.216 0.000 0.824 236 L CB 0.605 42.855 42.059 0.318 0.000 1.142 236 L HN 0.559 nan 8.230 nan 0.000 0.443 237 K N 1.451 121.951 120.400 0.167 0.000 2.380 237 K HA 0.219 4.539 4.320 -0.000 0.000 0.267 237 K C 1.027 177.651 176.600 0.039 0.000 0.990 237 K CA 0.902 57.257 56.287 0.112 0.000 0.946 237 K CB 0.382 32.934 32.500 0.086 0.000 0.937 237 K HN 0.867 nan 8.250 nan 0.000 0.491 238 G N 0.607 109.382 108.800 -0.042 0.000 2.234 238 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 238 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 238 G C -0.634 174.041 174.900 -0.375 0.000 0.997 238 G CA -0.201 44.758 45.100 -0.236 0.000 0.623 238 G HN 0.488 nan 8.290 nan 0.000 0.514 239 Y N 0.440 120.774 120.300 0.057 0.000 2.487 239 Y HA 0.611 5.161 4.550 -0.001 0.000 0.337 239 Y C 1.484 177.410 175.900 0.042 0.000 1.076 239 Y CA -0.521 57.613 58.100 0.057 0.000 1.115 239 Y CB 1.089 39.588 38.460 0.066 0.000 1.235 239 Y HN 0.071 nan 8.280 nan 0.000 0.468 240 E N 0.565 120.884 120.200 0.199 0.000 2.058 240 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 240 E C 1.843 178.496 176.600 0.088 0.000 0.997 240 E CA 1.764 58.229 56.400 0.108 0.000 0.801 240 E CB -0.054 29.694 29.700 0.081 0.000 0.746 240 E HN 0.514 nan 8.360 nan 0.000 0.450 241 V N 1.014 120.982 119.914 0.090 0.000 2.295 241 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 241 V C 2.342 178.465 176.094 0.048 0.000 1.049 241 V CA 2.174 64.505 62.300 0.052 0.000 1.024 241 V CB -0.598 31.246 31.823 0.035 0.000 0.648 241 V HN 0.338 nan 8.190 nan 0.000 0.447 242 T N -0.965 113.635 114.554 0.077 0.000 2.737 242 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 242 T C 0.802 175.535 174.700 0.054 0.000 1.038 242 T CA 0.915 63.054 62.100 0.064 0.000 1.144 242 T CB -0.266 68.662 68.868 0.100 0.000 0.866 242 T HN 0.449 nan 8.240 nan 0.000 0.434 247 K N 1.830 122.230 120.400 0.001 0.000 2.103 247 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 247 K C 1.894 178.547 176.600 0.089 0.000 1.048 247 K CA 1.577 57.950 56.287 0.144 0.000 0.930 247 K CB -0.067 32.510 32.500 0.128 0.000 0.716 247 K HN 0.223 nan 8.250 nan 0.000 0.444 248 A N 0.971 123.802 122.820 0.019 0.000 1.933 248 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 248 A C 2.084 179.702 177.584 0.057 0.000 1.175 248 A CA 1.384 53.439 52.037 0.031 0.000 0.628 248 A CB -0.535 18.461 19.000 -0.008 0.000 0.814 248 A HN 0.338 nan 8.150 nan 0.000 0.444 249 L N -2.076 119.120 121.223 -0.046 0.000 2.044 249 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 249 L C 2.437 179.379 176.870 0.120 0.000 1.075 249 L CA 0.953 55.780 54.840 -0.021 0.000 0.747 249 L CB -0.574 41.354 42.059 -0.218 0.000 0.903 249 L HN 0.327 nan 8.230 nan 0.000 0.435 250 F N 0.665 120.698 119.950 0.138 0.000 2.095 250 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 250 F C 2.344 178.227 175.800 0.138 0.000 1.104 250 F CA 1.150 59.224 58.000 0.124 0.000 1.232 250 F CB -0.947 38.100 39.000 0.078 0.000 0.987 250 F HN 0.123 nan 8.300 nan 0.000 0.475 251 D N -0.376 120.207 120.400 0.305 0.000 2.116 251 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 251 D C 2.133 178.572 176.300 0.233 0.000 0.998 251 D CA 1.318 55.433 54.000 0.192 0.000 0.836 251 D CB -0.837 40.033 40.800 0.116 0.000 0.951 251 D HN 0.262 nan 8.370 nan 0.000 0.449 252 F N 1.118 121.172 119.950 0.173 0.000 2.134 252 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 252 F C 2.060 178.083 175.800 0.372 0.000 1.097 252 F CA 1.144 59.325 58.000 0.301 0.000 1.264 252 F CB -0.320 38.795 39.000 0.193 0.000 1.001 252 F HN -0.089 nan 8.300 nan 0.000 0.479 253 L N 0.114 121.453 121.223 0.194 0.000 2.046 253 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 253 L C 2.519 179.482 176.870 0.154 0.000 1.077 253 L CA 1.578 56.520 54.840 0.171 0.000 0.747 253 L CB -0.768 41.478 42.059 0.311 0.000 0.896 253 L HN 0.079 nan 8.230 nan 0.000 0.432 254 K N -0.500 120.001 120.400 0.168 0.000 2.113 254 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 254 K C 2.021 178.686 176.600 0.109 0.000 1.047 254 K CA 2.113 58.478 56.287 0.130 0.000 0.928 254 K CB -0.154 32.414 32.500 0.113 0.000 0.716 254 K HN 0.638 nan 8.250 nan 0.000 0.446 255 H N -2.187 116.824 119.070 -0.098 0.000 2.451 255 H HA 0.154 4.709 4.556 -0.002 0.000 0.294 255 H C 2.047 177.213 175.328 -0.269 0.000 1.028 255 H CA 0.138 56.101 56.048 -0.142 0.000 1.349 255 H CB 0.115 29.822 29.762 -0.091 0.000 1.444 255 H HN -0.136 nan 8.280 nan 0.000 0.538 256 R N 0.762 120.827 120.500 -0.725 0.000 2.120 256 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 256 R C 0.192 175.955 176.300 -0.896 0.000 1.123 256 R CA 1.288 56.820 56.100 -0.947 0.000 0.975 256 R CB -0.523 28.972 30.300 -1.342 0.000 0.866 256 R HN 0.438 nan 8.270 nan 0.000 0.446 257 F N 0.901 120.683 119.950 -0.280 0.000 2.772 257 F HA 0.328 4.856 4.527 0.002 0.000 0.302 257 F C 0.265 175.967 175.800 -0.162 0.000 1.136 257 F CA -0.705 57.166 58.000 -0.215 0.000 1.322 257 F CB 0.041 38.955 39.000 -0.144 0.000 0.967 257 F HN -0.092 nan 8.300 nan 0.000 0.513 258 E N 0.882 121.036 120.200 -0.076 0.000 2.465 258 E HA 0.134 4.484 4.350 -0.000 0.000 0.260 258 E C 1.354 177.927 176.600 -0.045 0.000 0.980 258 E CA 1.276 57.654 56.400 -0.036 0.000 0.927 258 E CB 0.732 30.401 29.700 -0.052 0.000 0.934 258 E HN 0.669 nan 8.360 nan 0.000 0.459 259 G N 5.169 113.965 108.800 -0.008 0.000 2.205 259 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 259 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 259 G C 0.937 175.844 174.900 0.012 0.000 0.980 259 G CA 0.563 45.660 45.100 -0.005 0.000 0.632 259 G HN 0.598 nan 8.290 nan 0.000 0.533 260 R N -0.907 119.598 120.500 0.007 0.000 2.535 260 R HA 0.561 4.900 4.340 -0.000 0.000 0.323 260 R C 0.082 176.478 176.300 0.160 0.000 0.979 260 R CA 0.053 56.170 56.100 0.028 0.000 1.120 260 R CB 0.962 31.053 30.300 -0.349 0.000 1.306 260 R HN 0.448 nan 8.270 nan 0.000 0.540 261 I N -0.135 120.511 120.570 0.127 0.000 2.686 261 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 261 I C -1.278 174.892 176.117 0.089 0.000 1.114 261 I CA -0.458 60.914 61.300 0.120 0.000 1.038 261 I CB 2.544 40.619 38.000 0.125 0.000 1.238 261 I HN -0.197 nan 8.210 nan 0.000 0.420 262 S N 7.105 122.851 115.700 0.076 0.000 2.659 262 S HA 0.637 5.107 4.470 -0.000 0.000 0.312 262 S C -0.742 173.871 174.600 0.022 0.000 1.114 262 S CA -0.462 57.766 58.200 0.046 0.000 1.063 262 S CB 0.893 64.121 63.200 0.047 0.000 0.996 262 S HN 0.345 nan 8.310 nan 0.000 0.478 263 I N 2.868 123.434 120.570 -0.006 0.000 2.378 263 I HA 0.475 4.644 4.170 -0.000 0.000 0.291 263 I C 0.100 176.159 176.117 -0.097 0.000 0.992 263 I CA -0.351 60.908 61.300 -0.069 0.000 1.154 263 I CB 1.941 39.881 38.000 -0.099 0.000 1.315 263 I HN 0.424 nan 8.210 nan 0.000 0.448 264 T N 5.267 119.751 114.554 -0.117 0.000 2.912 264 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 264 T C -0.649 173.981 174.700 -0.117 0.000 1.052 264 T CA -0.659 61.386 62.100 -0.090 0.000 0.996 264 T CB 1.688 70.532 68.868 -0.040 0.000 1.070 264 T HN 0.590 nan 8.240 nan 0.000 0.465 265 R N 2.689 123.132 120.500 -0.096 0.000 2.390 265 R HA 0.610 4.950 4.340 -0.000 0.000 0.291 265 R C -1.276 174.999 176.300 -0.042 0.000 1.070 265 R CA -0.151 55.900 56.100 -0.082 0.000 1.014 265 R CB 0.486 30.748 30.300 -0.063 0.000 1.007 265 R HN 0.423 nan 8.270 nan 0.000 0.466 266 V N 4.934 124.831 119.914 -0.029 0.000 2.409 266 V HA 0.203 4.323 4.120 -0.000 0.000 0.290 266 V C 0.817 176.911 176.094 0.001 0.000 1.017 266 V CA -0.236 62.060 62.300 -0.006 0.000 0.841 266 V CB 1.329 33.156 31.823 0.006 0.000 1.003 266 V HN 1.099 nan 8.190 nan 0.000 0.426 267 T N 1.071 115.626 114.554 0.001 0.000 3.051 267 T HA 0.289 4.639 4.350 -0.000 0.000 0.255 267 T C 0.933 175.638 174.700 0.008 0.000 1.085 267 T CA 0.611 62.713 62.100 0.003 0.000 1.109 267 T CB 0.357 69.225 68.868 -0.001 0.000 0.921 267 T HN 0.767 nan 8.240 nan 0.000 0.488 268 A N 1.801 124.628 122.820 0.011 0.000 2.425 268 A HA 0.380 4.699 4.320 -0.000 0.000 0.242 268 A C 0.185 177.780 177.584 0.017 0.000 1.077 268 A CA -0.395 51.650 52.037 0.013 0.000 0.781 268 A CB -0.091 18.918 19.000 0.015 0.000 1.020 268 A HN 0.292 nan 8.150 nan 0.000 0.494 269 D N 1.629 122.039 120.400 0.016 0.000 2.470 269 D HA 0.195 4.834 4.640 -0.000 0.000 0.226 269 D C 1.206 177.519 176.300 0.023 0.000 1.196 269 D CA -0.202 53.809 54.000 0.019 0.000 0.979 269 D CB -0.322 40.487 40.800 0.015 0.000 1.059 269 D HN 0.426 nan 8.370 nan 0.000 0.515 270 I N 0.169 120.756 120.570 0.029 0.000 3.334 270 I HA -0.100 4.070 4.170 -0.000 0.000 0.282 270 I C 1.710 177.848 176.117 0.035 0.000 1.313 270 I CA 0.284 61.605 61.300 0.036 0.000 1.396 270 I CB -0.373 37.653 38.000 0.044 0.000 1.054 270 I HN 0.131 nan 8.210 nan 0.000 0.495 271 S N 1.784 117.502 115.700 0.030 0.000 2.469 271 S HA -0.021 4.448 4.470 -0.000 0.000 0.238 271 S C 1.767 176.379 174.600 0.020 0.000 0.998 271 S CA 0.745 58.960 58.200 0.025 0.000 0.957 271 S CB -0.741 62.472 63.200 0.020 0.000 0.764 271 S HN 0.640 nan 8.310 nan 0.000 0.514 272 L N 1.047 122.281 121.223 0.019 0.000 2.554 272 L HA 0.304 4.644 4.340 -0.000 0.000 0.226 272 L C 1.443 178.324 176.870 0.018 0.000 1.137 272 L CA 0.025 54.873 54.840 0.015 0.000 0.863 272 L CB -0.754 41.312 42.059 0.012 0.000 0.985 272 L HN 0.346 nan 8.230 nan 0.000 0.451 273 A N 1.008 123.844 122.820 0.026 0.000 2.407 273 A HA 0.524 4.844 4.320 -0.000 0.000 0.248 273 A C 0.363 177.965 177.584 0.029 0.000 1.082 273 A CA 0.229 52.285 52.037 0.031 0.000 0.785 273 A CB 0.230 19.260 19.000 0.050 0.000 1.020 273 A HN 0.234 nan 8.150 nan 0.000 0.489 286 I N 2.397 122.965 120.570 -0.002 0.000 2.556 286 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 286 I C 0.442 176.558 176.117 -0.002 0.000 1.114 286 I CA 0.003 61.301 61.300 -0.002 0.000 1.418 286 I CB 0.886 38.885 38.000 -0.002 0.000 1.394 286 I HN 0.506 nan 8.210 nan 0.000 0.552 287 I N 6.821 127.389 120.570 -0.003 0.000 2.587 287 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 287 I C 0.709 176.825 176.117 -0.002 0.000 1.134 287 I CA 0.159 61.458 61.300 -0.003 0.000 1.410 287 I CB -0.084 37.914 38.000 -0.003 0.000 1.392 287 I HN 0.510 nan 8.210 nan 0.000 0.545 288 E N 7.971 128.169 120.200 -0.002 0.000 2.344 288 E HA 0.300 4.650 4.350 -0.000 0.000 0.270 288 E C -0.375 176.224 176.600 -0.002 0.000 1.021 288 E CA -0.005 56.394 56.400 -0.002 0.000 0.887 288 E CB 0.959 30.658 29.700 -0.002 0.000 0.997 288 E HN 0.504 nan 8.360 nan 0.000 0.429 289 R N 0.914 121.413 120.500 -0.001 0.000 2.808 289 R HA 0.296 4.635 4.340 -0.000 0.000 0.272 289 R C -0.422 175.878 176.300 -0.000 0.000 0.995 289 R CA -0.709 55.390 56.100 -0.001 0.000 0.917 289 R CB 2.093 32.392 30.300 -0.001 0.000 1.217 289 R HN 0.419 nan 8.270 nan 0.000 0.471 290 S N 0.002 115.702 115.700 0.000 0.000 2.580 290 S HA 0.091 4.561 4.470 -0.000 0.000 0.274 290 S C 0.357 174.957 174.600 0.000 0.000 1.329 290 S CA -0.419 57.782 58.200 0.001 0.000 1.036 290 S CB 0.488 63.689 63.200 0.002 0.000 0.919 290 S HN 0.655 nan 8.310 nan 0.000 0.515 291 N N 1.283 119.983 118.700 -0.000 0.000 2.398 291 N HA 0.082 4.821 4.740 -0.000 0.000 0.188 291 N C 0.346 175.856 175.510 -0.000 0.000 1.122 291 N CA 0.363 53.413 53.050 -0.001 0.000 0.866 291 N CB 0.331 38.817 38.487 -0.002 0.000 0.970 291 N HN 0.736 nan 8.380 nan 0.000 0.462 292 T N -2.962 111.592 114.554 0.000 0.000 2.841 292 T HA 0.345 4.695 4.350 -0.000 0.000 0.276 292 T C 0.919 175.620 174.700 0.001 0.000 1.003 292 T CA -0.836 61.264 62.100 0.001 0.000 0.995 292 T CB 1.569 70.438 68.868 0.002 0.000 1.260 292 T HN -0.173 nan 8.240 nan 0.000 0.581 293 R N -0.030 120.470 120.500 0.001 0.000 2.237 293 R HA 0.091 4.431 4.340 -0.000 0.000 0.219 293 R C 0.863 177.164 176.300 0.002 0.000 1.080 293 R CA 0.403 56.504 56.100 0.001 0.000 0.995 293 R CB -0.239 30.061 30.300 0.001 0.000 0.875 293 R HN 0.503 nan 8.270 nan 0.000 0.462 294 S N 1.540 117.242 115.700 0.003 0.000 2.411 294 S HA 0.125 4.594 4.470 -0.000 0.000 0.294 294 S C 0.067 174.670 174.600 0.004 0.000 1.115 294 S CA -0.680 57.523 58.200 0.005 0.000 1.071 294 S CB 0.692 63.896 63.200 0.007 0.000 0.967 294 S HN 0.298 nan 8.310 nan 0.000 0.488 295 S N 5.329 121.031 115.700 0.004 0.000 2.617 295 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 295 S C 1.453 176.055 174.600 0.004 0.000 1.292 295 S CA -0.846 57.356 58.200 0.003 0.000 1.010 295 S CB 0.548 63.749 63.200 0.002 0.000 0.944 295 S HN 0.711 nan 8.310 nan 0.000 0.536 296 L N 1.400 122.624 121.223 0.003 0.000 2.131 296 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 296 L C 2.970 179.841 176.870 0.001 0.000 1.092 296 L CA 1.444 56.286 54.840 0.003 0.000 0.759 296 L CB -1.123 40.936 42.059 0.001 0.000 0.903 296 L HN 0.943 nan 8.230 nan 0.000 0.435 297 A N 0.008 122.828 122.820 -0.000 0.000 1.898 297 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 297 A C 2.301 179.885 177.584 0.001 0.000 1.181 297 A CA 1.706 53.742 52.037 -0.002 0.000 0.620 297 A CB -0.451 18.548 19.000 -0.003 0.000 0.819 297 A HN 0.472 nan 8.150 nan 0.000 0.442 298 E N -0.091 120.111 120.200 0.003 0.000 2.110 298 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 298 E C 1.848 178.454 176.600 0.010 0.000 0.988 298 E CA 1.425 57.829 56.400 0.006 0.000 0.804 298 E CB -0.115 29.589 29.700 0.006 0.000 0.745 298 E HN 0.308 nan 8.360 nan 0.000 0.458 299 V N 1.118 121.038 119.914 0.011 0.000 2.295 299 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 299 V C 2.569 178.674 176.094 0.019 0.000 1.049 299 V CA 2.070 64.380 62.300 0.018 0.000 1.024 299 V CB -0.610 31.224 31.823 0.017 0.000 0.648 299 V HN 0.300 nan 8.190 nan 0.000 0.447 300 Q N 0.438 120.243 119.800 0.009 0.000 2.096 300 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 300 Q C 2.460 178.459 176.000 -0.001 0.000 0.982 300 Q CA 2.400 58.202 55.803 -0.002 0.000 0.850 300 Q CB -0.808 27.922 28.738 -0.015 0.000 0.901 300 Q HN 0.608 nan 8.270 nan 0.000 0.422 301 S N -0.625 115.077 115.700 0.003 0.000 2.383 301 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 301 S C 1.680 176.294 174.600 0.024 0.000 1.030 301 S CA 1.327 59.531 58.200 0.008 0.000 1.002 301 S CB -0.257 62.947 63.200 0.006 0.000 0.829 301 S HN 0.429 nan 8.310 nan 0.000 0.467 302 E N 0.838 121.056 120.200 0.030 0.000 2.107 302 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 302 E C 2.167 178.813 176.600 0.076 0.000 0.982 302 E CA 0.701 57.127 56.400 0.044 0.000 0.809 302 E CB -0.315 29.406 29.700 0.036 0.000 0.756 302 E HN 0.496 nan 8.360 nan 0.000 0.459 303 I N 1.480 122.100 120.570 0.084 0.000 2.179 303 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 303 I C 2.124 178.367 176.117 0.210 0.000 1.088 303 I CA 1.264 62.660 61.300 0.160 0.000 1.357 303 I CB -1.061 37.010 38.000 0.120 0.000 1.051 303 I HN 0.153 nan 8.210 nan 0.000 0.409 304 E N 0.233 120.477 120.200 0.074 0.000 2.077 304 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 304 E C 2.334 179.006 176.600 0.121 0.000 0.989 304 E CA 0.991 57.417 56.400 0.043 0.000 0.800 304 E CB -0.183 29.505 29.700 -0.019 0.000 0.746 304 E HN 0.360 nan 8.360 nan 0.000 0.452 305 R N 0.883 121.440 120.500 0.095 0.000 2.096 305 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 305 R C 2.225 178.590 176.300 0.108 0.000 1.127 305 R CA 1.099 57.249 56.100 0.084 0.000 0.968 305 R CB -0.142 30.190 30.300 0.054 0.000 0.861 305 R HN 0.147 nan 8.270 nan 0.000 0.440 306 I N 0.012 120.663 120.570 0.135 0.000 2.252 306 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 306 I C 1.792 177.971 176.117 0.104 0.000 1.102 306 I CA 1.143 62.505 61.300 0.104 0.000 1.385 306 I CB -0.287 37.769 38.000 0.094 0.000 1.064 306 I HN 0.107 nan 8.210 nan 0.000 0.414 307 F N 1.257 121.218 119.950 0.018 0.000 2.095 307 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 307 F C 2.631 178.441 175.800 0.017 0.000 1.104 307 F CA 1.998 60.008 58.000 0.018 0.000 1.232 307 F CB -0.512 38.496 39.000 0.014 0.000 0.987 307 F HN 0.059 nan 8.300 nan 0.000 0.475 308 E N 0.316 120.640 120.200 0.208 0.000 2.077 308 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 308 E C 2.066 178.714 176.600 0.079 0.000 0.989 308 E CA 1.002 57.473 56.400 0.119 0.000 0.800 308 E CB -0.532 29.221 29.700 0.088 0.000 0.746 308 E HN 0.134 nan 8.360 nan 0.000 0.452 309 L N 0.267 121.531 121.223 0.068 0.000 2.129 309 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 309 L C 2.161 179.056 176.870 0.042 0.000 1.087 309 L CA 2.104 56.973 54.840 0.048 0.000 0.757 309 L CB -1.242 40.840 42.059 0.039 0.000 0.896 309 L HN 0.301 nan 8.230 nan 0.000 0.434 310 A N -1.646 121.189 122.820 0.025 0.000 2.178 310 A HA -0.075 4.244 4.320 -0.000 0.000 0.211 310 A C 2.385 179.977 177.584 0.013 0.000 1.157 310 A CA 0.523 52.562 52.037 0.003 0.000 0.780 310 A CB -0.448 18.512 19.000 -0.068 0.000 0.828 310 A HN 0.358 nan 8.150 nan 0.000 0.476 311 R N 0.601 121.122 120.500 0.035 0.000 2.105 311 R HA -0.144 4.195 4.340 -0.000 0.000 0.239 311 R C 1.573 177.887 176.300 0.024 0.000 1.135 311 R CA 2.077 58.200 56.100 0.038 0.000 0.967 311 R CB -0.362 29.971 30.300 0.055 0.000 0.861 311 R HN 0.535 nan 8.270 nan 0.000 0.442 312 T N -1.813 112.759 114.554 0.030 0.000 3.188 312 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 312 T C 0.873 175.590 174.700 0.030 0.000 1.077 312 T CA 0.152 62.266 62.100 0.024 0.000 0.967 312 T CB -0.053 68.834 68.868 0.031 0.000 1.006 312 T HN 0.370 nan 8.240 nan 0.000 0.552 313 L N -1.070 120.176 121.223 0.039 0.000 4.140 313 L HA -0.164 4.175 4.340 -0.000 0.000 0.406 313 L C -0.082 176.871 176.870 0.139 0.000 1.175 313 L CA -0.008 54.871 54.840 0.065 0.000 0.939 313 L CB -2.116 40.038 42.059 0.158 0.000 2.105 313 L HN 0.403 nan 8.230 nan 0.000 0.803 314 Q N 0.809 120.713 119.800 0.174 0.000 2.373 314 Q HA 0.427 4.766 4.340 -0.000 0.000 0.255 314 Q C 0.357 176.515 176.000 0.262 0.000 0.980 314 Q CA -0.334 55.648 55.803 0.300 0.000 0.882 314 Q CB 1.271 30.130 28.738 0.202 0.000 1.249 314 Q HN 0.299 nan 8.270 nan 0.000 0.438 315 L N 1.495 122.933 121.223 0.359 0.000 2.559 315 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 315 L C -0.132 176.813 176.870 0.124 0.000 1.205 315 L CA 0.011 54.980 54.840 0.214 0.000 0.907 315 L CB 0.168 42.307 42.059 0.134 0.000 1.153 315 L HN 0.214 nan 8.230 nan 0.000 0.490 316 V N 5.085 125.054 119.914 0.092 0.000 2.370 316 V HA 0.379 4.498 4.120 -0.000 0.000 0.283 316 V C 0.017 176.138 176.094 0.044 0.000 1.023 316 V CA -0.581 61.751 62.300 0.054 0.000 0.857 316 V CB 1.822 33.664 31.823 0.030 0.000 0.985 316 V HN 0.404 nan 8.190 nan 0.000 0.443 317 V N 6.562 126.498 119.914 0.037 0.000 2.495 317 V HA 0.508 4.627 4.120 -0.000 0.000 0.298 317 V C -0.257 175.833 176.094 -0.006 0.000 1.031 317 V CA -0.564 61.767 62.300 0.052 0.000 0.871 317 V CB 1.824 33.712 31.823 0.108 0.000 0.988 317 V HN 0.630 nan 8.190 nan 0.000 0.432 318 L N 3.519 124.754 121.223 0.019 0.000 2.296 318 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 318 L C -0.355 176.491 176.870 -0.039 0.000 1.023 318 L CA -0.511 54.315 54.840 -0.022 0.000 0.812 318 L CB 1.684 43.752 42.059 0.015 0.000 1.223 318 L HN 0.579 nan 8.230 nan 0.000 0.421 319 D N 3.470 123.765 120.400 -0.175 0.000 2.524 319 D HA 0.317 4.956 4.640 -0.000 0.000 0.222 319 D C -0.149 176.141 176.300 -0.016 0.000 1.142 319 D CA -0.191 53.717 54.000 -0.153 0.000 0.973 319 D CB 0.996 41.558 40.800 -0.397 0.000 1.025 319 D HN 0.520 nan 8.370 nan 0.000 0.519 320 A N 3.570 126.422 122.820 0.053 0.000 2.478 320 A HA 0.244 4.563 4.320 -0.000 0.000 0.327 320 A C 1.038 178.657 177.584 0.058 0.000 1.431 320 A CA -0.648 51.417 52.037 0.047 0.000 1.014 320 A CB 0.347 19.380 19.000 0.054 0.000 1.143 320 A HN 0.385 nan 8.150 nan 0.000 0.532 321 D N 1.643 122.067 120.400 0.041 0.000 2.149 321 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 321 D C 2.043 178.369 176.300 0.042 0.000 1.001 321 D CA 2.520 56.544 54.000 0.039 0.000 0.849 321 D CB -0.160 40.651 40.800 0.018 0.000 0.939 321 D HN 0.668 nan 8.370 nan 0.000 0.449 322 T N -2.210 112.368 114.554 0.039 0.000 3.081 322 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 322 T C 0.780 175.511 174.700 0.051 0.000 1.100 322 T CA -0.262 61.861 62.100 0.039 0.000 1.038 322 T CB 0.193 69.078 68.868 0.029 0.000 0.962 322 T HN -0.084 nan 8.240 nan 0.000 0.516 323 I N 3.037 123.644 120.570 0.062 0.000 2.307 323 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 323 I C -0.022 176.146 176.117 0.086 0.000 1.021 323 I CA -0.559 60.785 61.300 0.072 0.000 1.224 323 I CB 0.434 38.475 38.000 0.069 0.000 1.376 323 I HN 0.209 nan 8.210 nan 0.000 0.470 324 N N 3.875 122.634 118.700 0.100 0.000 2.171 324 N HA 0.074 4.814 4.740 -0.000 0.000 0.212 324 N C -0.133 175.459 175.510 0.136 0.000 1.184 324 N CA -0.015 53.099 53.050 0.108 0.000 0.888 324 N CB 0.632 39.186 38.487 0.110 0.000 1.038 324 N HN 0.494 nan 8.380 nan 0.000 0.517 325 H N -0.002 119.082 119.070 0.023 0.000 3.029 325 H HA 0.162 4.718 4.556 -0.000 0.000 0.358 325 H C -2.360 172.965 175.328 -0.004 0.000 1.129 325 H CA -1.594 54.459 56.048 0.007 0.000 1.230 325 H CB 2.270 32.028 29.762 -0.008 0.000 1.827 325 H HN -0.163 nan 8.280 nan 0.000 0.530 326 P HA -0.090 nan 4.420 nan 0.000 0.220 326 P C 1.103 178.468 177.300 0.109 0.000 1.148 326 P CA 1.446 64.555 63.100 0.016 0.000 0.803 326 P CB 0.057 31.642 31.700 -0.192 0.000 0.782 327 A N 0.373 123.382 122.820 0.314 0.000 2.024 327 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 327 A C 2.292 179.906 177.584 0.050 0.000 1.164 327 A CA 1.383 53.492 52.037 0.121 0.000 0.643 327 A CB -1.268 17.741 19.000 0.014 0.000 0.806 327 A HN 0.245 nan 8.150 nan 0.000 0.451 328 Q N -0.903 118.942 119.800 0.076 0.000 2.226 328 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 328 Q C 1.393 177.414 176.000 0.036 0.000 0.975 328 Q CA 0.996 56.822 55.803 0.039 0.000 0.866 328 Q CB -0.139 28.630 28.738 0.053 0.000 0.915 328 Q HN 0.679 nan 8.270 nan 0.000 0.440 329 L N -0.894 120.353 121.223 0.040 0.000 2.693 329 L HA 0.118 4.457 4.340 -0.000 0.000 0.235 329 L C 1.913 178.797 176.870 0.024 0.000 1.127 329 L CA -0.122 54.738 54.840 0.032 0.000 0.914 329 L CB 0.282 42.361 42.059 0.033 0.000 1.193 329 L HN 0.043 nan 8.230 nan 0.000 0.502 330 S N 0.440 116.151 115.700 0.017 0.000 2.402 330 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 330 S C 1.630 176.237 174.600 0.013 0.000 1.030 330 S CA 1.363 59.567 58.200 0.008 0.000 1.003 330 S CB 0.031 63.231 63.200 0.000 0.000 0.813 330 S HN 0.334 nan 8.310 nan 0.000 0.477 331 K N 1.363 121.773 120.400 0.016 0.000 2.373 331 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 331 K C 0.737 177.355 176.600 0.030 0.000 1.025 331 K CA 0.078 56.376 56.287 0.019 0.000 1.115 331 K CB 0.342 32.849 32.500 0.012 0.000 0.858 331 K HN 0.508 nan 8.250 nan 0.000 0.525 332 T N -1.359 113.218 114.554 0.037 0.000 2.862 332 T HA 0.111 4.461 4.350 -0.000 0.000 0.276 332 T C 1.267 176.010 174.700 0.071 0.000 0.974 332 T CA -0.426 61.707 62.100 0.054 0.000 0.966 332 T CB 1.466 70.369 68.868 0.059 0.000 1.072 332 T HN 0.034 nan 8.240 nan 0.000 0.538 333 S N -0.183 115.582 115.700 0.109 0.000 2.631 333 S HA 0.144 4.613 4.470 -0.000 0.000 0.217 333 S C 1.595 176.293 174.600 0.162 0.000 0.958 333 S CA -0.334 57.962 58.200 0.160 0.000 0.920 333 S CB -0.780 62.557 63.200 0.228 0.000 0.776 333 S HN 0.631 nan 8.310 nan 0.000 0.517 334 L N 0.671 121.951 121.223 0.096 0.000 2.341 334 L HA 0.272 4.611 4.340 -0.000 0.000 0.214 334 L C 1.648 178.498 176.870 -0.033 0.000 1.115 334 L CA 0.390 55.243 54.840 0.021 0.000 0.820 334 L CB -0.773 41.305 42.059 0.031 0.000 0.944 334 L HN 0.490 nan 8.230 nan 0.000 0.452 335 A N 0.290 123.109 122.820 -0.001 0.000 2.560 335 A HA -0.149 4.171 4.320 -0.000 0.000 0.299 335 A C -1.995 175.569 177.584 -0.033 0.000 1.484 335 A CA -0.112 51.918 52.037 -0.012 0.000 0.749 335 A CB -2.049 16.945 19.000 -0.011 0.000 1.072 335 A HN 0.243 nan 8.150 nan 0.000 0.426 336 P HA 0.312 nan 4.420 nan 0.000 0.270 336 P C 0.083 177.355 177.300 -0.048 0.000 1.223 336 P CA 0.038 63.118 63.100 -0.033 0.000 0.785 336 P CB 0.569 32.265 31.700 -0.007 0.000 0.923 337 I N 2.629 123.156 120.570 -0.071 0.000 2.322 337 I HA 0.129 4.298 4.170 -0.000 0.000 0.292 337 I C 0.603 176.691 176.117 -0.048 0.000 1.060 337 I CA -0.323 60.929 61.300 -0.080 0.000 1.309 337 I CB 0.067 37.996 38.000 -0.118 0.000 1.415 337 I HN 0.067 nan 8.210 nan 0.000 0.492 338 I N 7.941 128.496 120.570 -0.026 0.000 2.315 338 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 338 I C 0.036 176.160 176.117 0.011 0.000 1.006 338 I CA -0.435 60.882 61.300 0.029 0.000 1.265 338 I CB 1.345 39.400 38.000 0.091 0.000 1.387 338 I HN 0.130 nan 8.210 nan 0.000 0.475 339 V N 7.847 127.751 119.914 -0.017 0.000 2.347 339 V HA 0.186 4.306 4.120 -0.000 0.000 0.280 339 V C -0.399 175.663 176.094 -0.054 0.000 1.021 339 V CA -0.799 61.449 62.300 -0.087 0.000 0.847 339 V CB 1.516 33.268 31.823 -0.119 0.000 0.990 339 V HN 0.449 nan 8.190 nan 0.000 0.444 340 Y N 5.882 125.977 120.300 -0.343 0.000 2.452 340 Y HA 0.459 5.009 4.550 -0.000 0.000 0.348 340 Y C -0.057 175.615 175.900 -0.380 0.000 0.985 340 Y CA -1.204 56.590 58.100 -0.511 0.000 1.214 340 Y CB 1.235 39.000 38.460 -1.158 0.000 1.136 340 Y HN 0.392 nan 8.280 nan 0.000 0.523 341 V N 8.089 127.960 119.914 -0.072 0.000 2.339 341 V HA 0.237 4.357 4.120 -0.000 0.000 0.261 341 V C 0.021 175.964 176.094 -0.252 0.000 1.058 341 V CA -0.616 61.567 62.300 -0.194 0.000 0.897 341 V CB 0.364 32.108 31.823 -0.131 0.000 1.052 341 V HN 0.628 nan 8.190 nan 0.000 0.480 342 K N 5.529 125.623 120.400 -0.511 0.000 2.244 342 K HA 0.618 4.938 4.320 -0.000 0.000 0.260 342 K C -0.999 175.411 176.600 -0.316 0.000 0.951 342 K CA -0.723 55.184 56.287 -0.632 0.000 0.826 342 K CB 1.443 33.213 32.500 -1.216 0.000 1.108 342 K HN 0.584 nan 8.250 nan 0.000 0.433 343 I N 3.652 124.114 120.570 -0.180 0.000 2.307 343 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 343 I C 1.112 177.168 176.117 -0.101 0.000 1.021 343 I CA -0.233 60.996 61.300 -0.119 0.000 1.224 343 I CB 1.703 39.662 38.000 -0.069 0.000 1.376 343 I HN 0.729 nan 8.210 nan 0.000 0.470 344 S N 3.408 119.042 115.700 -0.109 0.000 2.453 344 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 344 S C 1.036 175.612 174.600 -0.041 0.000 1.005 344 S CA 0.651 58.801 58.200 -0.084 0.000 0.949 344 S CB 0.114 63.263 63.200 -0.085 0.000 0.774 344 S HN 0.658 nan 8.310 nan 0.000 0.510 345 S N 1.090 116.768 115.700 -0.038 0.000 2.422 345 S HA 0.448 4.918 4.470 -0.000 0.000 0.308 345 S C -1.945 172.645 174.600 -0.017 0.000 1.097 345 S CA -1.689 56.498 58.200 -0.023 0.000 1.099 345 S CB 1.252 64.438 63.200 -0.023 0.000 0.976 345 S HN 0.075 nan 8.310 nan 0.000 0.471 346 P HA -0.062 nan 4.420 nan 0.000 0.216 346 P C 1.005 178.300 177.300 -0.008 0.000 1.150 346 P CA 0.970 64.068 63.100 -0.004 0.000 0.843 346 P CB 0.179 31.880 31.700 0.002 0.000 0.787 347 K N -0.655 119.739 120.400 -0.009 0.000 2.147 347 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 347 K C 1.889 178.482 176.600 -0.013 0.000 1.049 347 K CA 0.884 57.165 56.287 -0.010 0.000 0.936 347 K CB -1.208 31.286 32.500 -0.009 0.000 0.722 347 K HN -0.036 nan 8.250 nan 0.000 0.446 348 V N 0.660 120.564 119.914 -0.016 0.000 2.358 348 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 348 V C 2.042 178.124 176.094 -0.019 0.000 1.047 348 V CA 1.350 63.638 62.300 -0.020 0.000 1.035 348 V CB -0.403 31.404 31.823 -0.026 0.000 0.658 348 V HN 0.235 nan 8.190 nan 0.000 0.452 349 L N 0.175 121.387 121.223 -0.018 0.000 2.046 349 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 349 L C 2.491 179.352 176.870 -0.015 0.000 1.077 349 L CA 2.272 57.102 54.840 -0.016 0.000 0.747 349 L CB -0.869 41.183 42.059 -0.012 0.000 0.896 349 L HN 0.410 nan 8.230 nan 0.000 0.432 350 Q N -0.806 118.985 119.800 -0.015 0.000 2.096 350 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 350 Q C 2.352 178.343 176.000 -0.014 0.000 0.982 350 Q CA 1.846 57.640 55.803 -0.015 0.000 0.850 350 Q CB -0.073 28.657 28.738 -0.013 0.000 0.901 350 Q HN 0.486 nan 8.270 nan 0.000 0.422 351 R N -0.100 120.392 120.500 -0.013 0.000 2.066 351 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 351 R C 2.486 178.779 176.300 -0.011 0.000 1.131 351 R CA 1.231 57.324 56.100 -0.012 0.000 0.955 351 R CB -0.373 29.920 30.300 -0.012 0.000 0.851 351 R HN 0.345 nan 8.270 nan 0.000 0.432 352 L N 0.696 121.912 121.223 -0.012 0.000 1.990 352 L HA -0.245 4.094 4.340 -0.000 0.000 0.213 352 L C 2.490 179.357 176.870 -0.005 0.000 1.072 352 L CA 1.580 56.415 54.840 -0.009 0.000 0.755 352 L CB -0.464 41.589 42.059 -0.011 0.000 0.889 352 L HN 0.233 nan 8.230 nan 0.000 0.432 353 I N -0.267 120.298 120.570 -0.008 0.000 2.142 353 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 353 I C 2.444 178.557 176.117 -0.007 0.000 1.078 353 I CA 1.506 62.801 61.300 -0.007 0.000 1.343 353 I CB -0.303 37.684 38.000 -0.021 0.000 1.046 353 I HN 0.222 nan 8.210 nan 0.000 0.405 354 K N 0.574 120.968 120.400 -0.011 0.000 2.362 354 K HA -0.089 4.230 4.320 -0.000 0.000 0.200 354 K C 2.043 178.638 176.600 -0.008 0.000 1.046 354 K CA 1.490 57.771 56.287 -0.011 0.000 0.952 354 K CB -0.083 32.410 32.500 -0.012 0.000 0.753 354 K HN 0.411 nan 8.250 nan 0.000 0.466 355 S N 0.159 115.855 115.700 -0.006 0.000 2.527 355 S HA 0.074 4.544 4.470 -0.000 0.000 0.222 355 S C 0.948 175.547 174.600 -0.002 0.000 0.985 355 S CA -0.141 58.056 58.200 -0.004 0.000 0.921 355 S CB 0.081 63.278 63.200 -0.005 0.000 0.772 355 S HN 0.040 nan 8.310 nan 0.000 0.529 364 L N 1.122 122.343 121.223 -0.003 0.000 2.017 364 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 364 L C 2.049 178.881 176.870 -0.062 0.000 1.073 364 L CA 2.102 56.911 54.840 -0.052 0.000 0.745 364 L CB -0.480 41.563 42.059 -0.026 0.000 0.894 364 L HN 0.363 nan 8.230 nan 0.000 0.432 365 N N -0.192 118.485 118.700 -0.038 0.000 2.069 365 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 365 N C 1.957 177.435 175.510 -0.052 0.000 1.031 365 N CA 2.470 55.499 53.050 -0.035 0.000 0.852 365 N CB -0.058 38.417 38.487 -0.019 0.000 1.018 365 N HN 0.431 nan 8.380 nan 0.000 0.423 366 V N -0.637 119.232 119.914 -0.077 0.000 2.392 366 V HA -0.144 3.975 4.120 -0.000 0.000 0.249 366 V C 1.324 177.361 176.094 -0.096 0.000 1.059 366 V CA 1.143 63.395 62.300 -0.080 0.000 1.051 366 V CB -0.836 30.935 31.823 -0.087 0.000 0.658 366 V HN 0.263 nan 8.190 nan 0.000 0.455 370 A N 0.711 123.546 122.820 0.025 0.000 1.883 370 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 370 A C 2.220 179.839 177.584 0.058 0.000 1.186 370 A CA 3.066 55.134 52.037 0.051 0.000 0.624 370 A CB -0.767 18.264 19.000 0.052 0.000 0.822 370 A HN 1.045 nan 8.150 nan 0.000 0.444 371 A N -0.387 122.461 122.820 0.046 0.000 1.933 371 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 371 A C 1.825 179.450 177.584 0.068 0.000 1.175 371 A CA 2.213 54.287 52.037 0.062 0.000 0.628 371 A CB -0.687 18.342 19.000 0.049 0.000 0.814 371 A HN 0.599 nan 8.150 nan 0.000 0.444 372 D N -0.763 119.668 120.400 0.053 0.000 2.149 372 D HA -0.097 4.542 4.640 -0.000 0.000 0.201 372 D C 1.941 178.280 176.300 0.065 0.000 0.972 372 D CA 1.327 55.360 54.000 0.054 0.000 0.835 372 D CB -0.080 40.743 40.800 0.037 0.000 0.966 372 D HN 0.420 nan 8.370 nan 0.000 0.476 373 K N -0.267 120.178 120.400 0.075 0.000 2.097 373 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 373 K C 2.202 178.859 176.600 0.095 0.000 1.049 373 K CA 0.774 57.130 56.287 0.114 0.000 0.933 373 K CB -0.105 32.495 32.500 0.166 0.000 0.717 373 K HN 0.264 nan 8.250 nan 0.000 0.442 374 L N 0.254 121.490 121.223 0.021 0.000 2.093 374 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 374 L C 2.462 179.322 176.870 -0.016 0.000 1.085 374 L CA 0.994 55.751 54.840 -0.139 0.000 0.755 374 L CB -0.489 41.390 42.059 -0.299 0.000 0.904 374 L HN 0.186 nan 8.230 nan 0.000 0.435 375 A N -0.858 122.021 122.820 0.099 0.000 2.121 375 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 375 A C 2.127 179.785 177.584 0.123 0.000 1.154 375 A CA 1.124 53.259 52.037 0.163 0.000 0.679 375 A CB -0.278 18.800 19.000 0.131 0.000 0.795 375 A HN 0.494 nan 8.150 nan 0.000 0.458 376 Q N -1.248 118.604 119.800 0.087 0.000 2.424 376 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 376 Q C 0.061 176.092 176.000 0.052 0.000 0.933 376 Q CA -0.241 55.603 55.803 0.068 0.000 0.929 376 Q CB -0.044 28.731 28.738 0.061 0.000 1.037 376 Q HN 0.645 nan 8.270 nan 0.000 0.511 377 C N 3.741 123.062 119.300 0.034 0.000 2.642 377 C HA 0.098 4.557 4.460 -0.000 0.000 0.420 377 C C -1.867 173.105 174.990 -0.030 0.000 1.349 377 C CA -1.314 57.664 59.018 -0.067 0.000 1.821 377 C CB -0.253 27.309 27.740 -0.297 0.000 2.637 377 C HN 0.290 nan 8.230 nan 0.000 0.605 378 P HA 0.156 nan 4.420 nan 0.000 0.264 378 P C -2.222 175.040 177.300 -0.063 0.000 1.229 378 P CA -0.738 62.340 63.100 -0.037 0.000 0.780 378 P CB 0.277 31.948 31.700 -0.047 0.000 0.808 379 P HA -0.164 nan 4.420 nan 0.000 0.216 379 P C 1.998 179.378 177.300 0.134 0.000 1.153 379 P CA 1.787 65.018 63.100 0.218 0.000 0.844 379 P CB -0.380 31.491 31.700 0.286 0.000 0.787 380 Q N 0.142 119.986 119.800 0.072 0.000 2.084 380 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 380 Q C 2.141 178.145 176.000 0.007 0.000 0.978 380 Q CA 2.432 58.268 55.803 0.055 0.000 0.844 380 Q CB -2.085 26.679 28.738 0.044 0.000 0.898 380 Q HN 0.445 nan 8.270 nan 0.000 0.426 381 E N -0.472 119.699 120.200 -0.048 0.000 2.318 381 E HA 0.141 4.490 4.350 -0.000 0.000 0.193 381 E C 2.107 178.598 176.600 -0.181 0.000 0.998 381 E CA 1.050 57.400 56.400 -0.082 0.000 0.859 381 E CB -0.159 29.500 29.700 -0.069 0.000 0.812 381 E HN 0.649 nan 8.360 nan 0.000 0.492 382 S N -0.713 114.772 115.700 -0.360 0.000 2.439 382 S HA 0.327 4.797 4.470 -0.000 0.000 0.224 382 S C -0.144 174.015 174.600 -0.735 0.000 1.029 382 S CA 0.046 57.828 58.200 -0.698 0.000 0.946 382 S CB 0.026 62.492 63.200 -1.224 0.000 0.797 382 S HN 0.438 nan 8.310 nan 0.000 0.504 383 F N 1.165 121.078 119.950 -0.062 0.000 2.546 383 F HA 0.463 4.990 4.527 -0.000 0.000 0.320 383 F C 0.799 176.559 175.800 -0.067 0.000 1.076 383 F CA -1.625 56.335 58.000 -0.068 0.000 0.928 383 F CB 1.027 40.013 39.000 -0.023 0.000 1.189 383 F HN -0.130 nan 8.300 nan 0.000 0.465 384 D N 0.637 121.079 120.400 0.071 0.000 2.240 384 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 384 D C -0.131 176.018 176.300 -0.250 0.000 0.963 384 D CA 1.326 55.286 54.000 -0.067 0.000 0.863 384 D CB 0.864 41.595 40.800 -0.115 0.000 0.973 384 D HN 0.112 nan 8.370 nan 0.000 0.501 385 V N 1.468 121.221 119.914 -0.269 0.000 2.808 385 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 385 V C -0.508 175.443 176.094 -0.238 0.000 1.099 385 V CA -0.776 61.307 62.300 -0.361 0.000 0.920 385 V CB 2.784 34.240 31.823 -0.611 0.000 1.014 385 V HN -0.108 nan 8.190 nan 0.000 0.425 386 I N 4.769 125.199 120.570 -0.234 0.000 2.389 386 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 386 I C -0.725 175.172 176.117 -0.366 0.000 0.999 386 I CA -0.420 60.710 61.300 -0.284 0.000 1.129 386 I CB 1.800 39.692 38.000 -0.180 0.000 1.288 386 I HN 0.392 nan 8.210 nan 0.000 0.444 387 L N 6.355 127.330 121.223 -0.414 0.000 2.371 387 L HA 0.286 4.626 4.340 -0.000 0.000 0.262 387 L C 0.036 176.723 176.870 -0.306 0.000 1.054 387 L CA -0.368 54.265 54.840 -0.345 0.000 0.924 387 L CB 0.366 42.233 42.059 -0.320 0.000 1.295 387 L HN 0.644 nan 8.230 nan 0.000 0.441 388 D N -0.659 119.602 120.400 -0.232 0.000 2.368 388 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 388 D C 0.249 176.469 176.300 -0.134 0.000 1.112 388 D CA -0.351 53.515 54.000 -0.224 0.000 0.834 388 D CB 0.239 40.905 40.800 -0.223 0.000 0.953 388 D HN 0.256 nan 8.370 nan 0.000 0.505 389 E N 0.453 120.594 120.200 -0.099 0.000 2.344 389 E HA 0.179 4.529 4.350 -0.000 0.000 0.270 389 E C 0.656 177.208 176.600 -0.081 0.000 1.021 389 E CA -0.028 56.332 56.400 -0.067 0.000 0.887 389 E CB 0.733 30.409 29.700 -0.040 0.000 0.997 389 E HN 0.146 nan 8.360 nan 0.000 0.429 390 N N 2.115 120.775 118.700 -0.067 0.000 2.104 390 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 390 N C -0.110 175.363 175.510 -0.061 0.000 1.024 390 N CA 0.848 53.861 53.050 -0.062 0.000 0.853 390 N CB 0.103 38.560 38.487 -0.049 0.000 1.008 390 N HN 0.471 nan 8.380 nan 0.000 0.424 391 Q N 1.004 120.769 119.800 -0.058 0.000 2.294 391 Q HA 0.085 4.424 4.340 -0.000 0.000 0.257 391 Q C 0.644 176.597 176.000 -0.077 0.000 0.955 391 Q CA -0.348 55.420 55.803 -0.058 0.000 0.936 391 Q CB 1.735 30.444 28.738 -0.048 0.000 1.188 391 Q HN 0.237 nan 8.270 nan 0.000 0.420 392 L N 3.827 125.001 121.223 -0.082 0.000 2.021 392 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 392 L C 1.497 178.275 176.870 -0.155 0.000 1.074 392 L CA 2.156 56.930 54.840 -0.111 0.000 0.760 392 L CB -0.083 41.922 42.059 -0.089 0.000 0.889 392 L HN 0.634 nan 8.230 nan 0.000 0.433 393 E N -0.254 119.870 120.200 -0.127 0.000 2.110 393 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 393 E C 1.917 178.425 176.600 -0.153 0.000 0.988 393 E CA 1.420 57.730 56.400 -0.151 0.000 0.804 393 E CB -0.290 29.363 29.700 -0.079 0.000 0.745 393 E HN 0.573 nan 8.360 nan 0.000 0.458 394 D N 0.056 120.397 120.400 -0.098 0.000 2.144 394 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 394 D C 1.839 178.108 176.300 -0.052 0.000 0.978 394 D CA 1.355 55.318 54.000 -0.062 0.000 0.833 394 D CB -0.296 40.479 40.800 -0.041 0.000 0.961 394 D HN 0.210 nan 8.370 nan 0.000 0.470 395 A N 0.497 123.260 122.820 -0.094 0.000 1.902 395 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 395 A C 2.545 180.035 177.584 -0.156 0.000 1.181 395 A CA 1.207 53.181 52.037 -0.104 0.000 0.623 395 A CB -0.938 17.974 19.000 -0.147 0.000 0.818 395 A HN 0.332 nan 8.150 nan 0.000 0.443 396 C N -0.591 118.514 119.300 -0.325 0.000 2.429 396 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 396 C C 2.707 177.476 174.990 -0.369 0.000 1.262 396 C CA 1.139 59.745 59.018 -0.686 0.000 1.733 396 C CB -1.004 25.831 27.740 -1.509 0.000 2.010 396 C HN 0.583 nan 8.230 nan 0.000 0.483 397 E N -0.320 119.773 120.200 -0.178 0.000 2.106 397 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 397 E C 1.758 178.455 176.600 0.162 0.000 0.984 397 E CA 1.042 57.467 56.400 0.042 0.000 0.806 397 E CB -0.694 29.019 29.700 0.022 0.000 0.750 397 E HN 0.812 nan 8.360 nan 0.000 0.458 398 H N -0.030 119.047 119.070 0.012 0.000 2.321 398 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 398 H C 2.252 177.650 175.328 0.116 0.000 1.087 398 H CA 1.148 57.225 56.048 0.048 0.000 1.319 398 H CB 0.103 29.861 29.762 -0.007 0.000 1.379 398 H HN 0.059 nan 8.280 nan 0.000 0.501 399 L N 1.097 122.422 121.223 0.170 0.000 2.012 399 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 399 L C 2.618 179.708 176.870 0.367 0.000 1.073 399 L CA 1.982 56.921 54.840 0.165 0.000 0.748 399 L CB -1.180 40.945 42.059 0.109 0.000 0.891 399 L HN 0.407 nan 8.230 nan 0.000 0.431 400 A N -0.708 122.399 122.820 0.478 0.000 1.883 400 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 400 A C 2.004 179.867 177.584 0.465 0.000 1.186 400 A CA 2.048 54.448 52.037 0.605 0.000 0.624 400 A CB -0.977 18.346 19.000 0.538 0.000 0.822 400 A HN 0.554 nan 8.150 nan 0.000 0.444 401 D N -1.775 118.830 120.400 0.342 0.000 2.123 401 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 401 D C 1.690 178.161 176.300 0.285 0.000 0.992 401 D CA 1.652 55.812 54.000 0.268 0.000 0.833 401 D CB -0.511 40.414 40.800 0.208 0.000 0.954 401 D HN 0.650 nan 8.370 nan 0.000 0.455 402 Y N 1.032 121.468 120.300 0.228 0.000 2.181 402 Y HA -0.120 4.430 4.550 -0.001 0.000 0.288 402 Y C 2.150 178.164 175.900 0.190 0.000 1.146 402 Y CA 1.298 59.510 58.100 0.187 0.000 1.164 402 Y CB -0.159 38.391 38.460 0.150 0.000 0.982 402 Y HN -0.081 nan 8.280 nan 0.000 0.515 403 L N -0.275 121.152 121.223 0.340 0.000 2.240 403 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 403 L C 2.285 179.313 176.870 0.264 0.000 1.106 403 L CA 0.724 55.695 54.840 0.218 0.000 0.793 403 L CB -0.409 41.617 42.059 -0.055 0.000 0.927 403 L HN 0.200 nan 8.230 nan 0.000 0.446 404 E N 0.556 120.970 120.200 0.356 0.000 2.106 404 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 404 E C 2.305 179.049 176.600 0.240 0.000 0.984 404 E CA 1.320 57.928 56.400 0.346 0.000 0.806 404 E CB -0.047 29.814 29.700 0.268 0.000 0.750 404 E HN 0.453 nan 8.360 nan 0.000 0.458 405 A N 0.618 123.518 122.820 0.134 0.000 1.930 405 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 405 A C 2.085 179.686 177.584 0.028 0.000 1.175 405 A CA 1.165 53.230 52.037 0.047 0.000 0.627 405 A CB -0.707 18.271 19.000 -0.036 0.000 0.815 405 A HN 0.287 nan 8.150 nan 0.000 0.443 406 Y N -0.945 119.272 120.300 -0.138 0.000 2.242 406 Y HA -0.214 4.335 4.550 -0.001 0.000 0.291 406 Y C 2.252 178.099 175.900 -0.087 0.000 1.137 406 Y CA 1.284 59.297 58.100 -0.144 0.000 1.181 406 Y CB -0.436 37.930 38.460 -0.156 0.000 0.989 406 Y HN 0.574 nan 8.280 nan 0.000 0.527 407 W N 1.568 122.757 121.300 -0.186 0.000 2.335 407 W HA -0.271 4.390 4.660 0.002 0.000 0.311 407 W C 1.760 178.131 176.519 -0.246 0.000 1.213 407 W CA 2.440 59.643 57.345 -0.237 0.000 1.274 407 W CB -0.254 29.226 29.460 0.033 0.000 1.148 407 W HN 0.130 nan 8.180 nan 0.000 0.498 408 K N -0.038 120.387 120.400 0.042 0.000 2.097 408 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 408 K C 2.314 178.819 176.600 -0.158 0.000 1.050 408 K CA 1.388 57.674 56.287 -0.001 0.000 0.938 408 K CB -0.496 32.049 32.500 0.076 0.000 0.718 408 K HN 0.066 nan 8.250 nan 0.000 0.442 409 A N 1.120 123.810 122.820 -0.217 0.000 1.972 409 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 409 A C 2.110 179.473 177.584 -0.369 0.000 1.169 409 A CA 2.105 54.001 52.037 -0.236 0.000 0.635 409 A CB -0.726 18.165 19.000 -0.181 0.000 0.810 409 A HN 0.458 nan 8.150 nan 0.000 0.446 410 T N -4.083 110.078 114.554 -0.654 0.000 3.060 410 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 410 T C 0.313 174.590 174.700 -0.704 0.000 1.079 410 T CA 0.493 62.124 62.100 -0.781 0.000 1.013 410 T CB -0.365 67.802 68.868 -1.169 0.000 0.975 410 T HN 0.613 nan 8.240 nan 0.000 0.518 411 H N 2.503 121.279 119.070 -0.490 0.000 2.716 411 H HA 0.368 4.924 4.556 -0.001 0.000 0.260 411 H C -2.724 172.477 175.328 -0.211 0.000 1.280 411 H CA -2.119 53.679 56.048 -0.416 0.000 1.506 411 H CB 1.077 30.435 29.762 -0.672 0.000 1.514 411 H HN 0.225 nan 8.280 nan 0.000 0.502 412 P HA 0.072 nan 4.420 nan 0.000 0.268 412 P C -1.967 175.332 177.300 -0.001 0.000 1.205 412 P CA -0.994 62.089 63.100 -0.028 0.000 0.771 412 P CB 0.551 32.228 31.700 -0.038 0.000 0.858 425 T N 0.000 114.581 114.554 0.045 0.000 3.816 425 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 425 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 425 T CB 0.000 68.742 68.868 -0.210 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658