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 2uv4_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEFPKPEF MSKSLEELQI DATA SEQUENCE GTYANIAMVR TTTPVYVALG IFVQHRVSAL PVVDEKGRVV DIYSKFDVIN DATA SEQUENCE LAAEKTYNNL DVSVTKALQH RSHYFEGVLK CYLHETLETI INRLVEAEVH DATA SEQUENCE RLVVVDENDV VKGIVSLSDI LQALVL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.363 175.328 0.058 0.000 0.993 -1 H CA 0.000 56.069 56.048 0.035 0.000 1.023 -1 H CB 0.000 29.776 29.762 0.024 0.000 1.292 183 F N 4.554 124.449 119.950 -0.092 0.000 2.449 183 F HA 0.626 5.157 4.527 0.007 0.000 0.342 183 F C -2.281 173.475 175.800 -0.073 0.000 1.127 183 F CA -1.683 56.256 58.000 -0.101 0.000 0.975 183 F CB 0.976 39.900 39.000 -0.127 0.000 1.146 183 F HN 0.321 nan 8.300 nan 0.000 0.444 184 P HA 0.298 nan 4.420 nan 0.000 0.276 184 P C -1.325 175.839 177.300 -0.227 0.000 1.261 184 P CA -0.749 61.907 63.100 -0.739 0.000 0.800 184 P CB 0.654 31.910 31.700 -0.740 0.000 1.066 185 K N 1.381 121.713 120.400 -0.113 0.000 2.401 185 K HA 0.066 4.390 4.320 0.007 0.000 0.278 185 K C -1.646 174.986 176.600 0.054 0.000 1.018 185 K CA -0.988 55.307 56.287 0.012 0.000 0.981 185 K CB 0.027 32.562 32.500 0.058 0.000 0.933 185 K HN 0.285 nan 8.250 nan 0.000 0.477 186 P HA -0.254 nan 4.420 nan 0.000 0.217 186 P C 0.778 178.116 177.300 0.064 0.000 1.148 186 P CA 1.259 64.385 63.100 0.043 0.000 0.828 186 P CB 0.170 31.886 31.700 0.027 0.000 0.783 187 E N -0.950 119.295 120.200 0.076 0.000 2.204 187 E HA -0.201 4.154 4.350 0.007 0.000 0.194 187 E C 1.968 178.623 176.600 0.092 0.000 0.989 187 E CA 0.977 57.418 56.400 0.068 0.000 0.824 187 E CB -1.363 28.375 29.700 0.064 0.000 0.756 187 E HN 0.294 nan 8.360 nan 0.000 0.477 188 F N 1.741 121.679 119.950 -0.021 0.000 2.128 188 F HA -0.079 4.452 4.527 0.007 0.000 0.295 188 F C 2.358 178.137 175.800 -0.036 0.000 1.100 188 F CA 1.227 59.211 58.000 -0.026 0.000 1.260 188 F CB -0.017 38.961 39.000 -0.037 0.000 1.009 188 F HN -0.167 nan 8.300 nan 0.000 0.476 189 M N 0.326 120.025 119.600 0.165 0.000 2.279 189 M HA -0.133 4.351 4.480 0.007 0.000 0.264 189 M C 2.324 178.592 176.300 -0.053 0.000 1.062 189 M CA 1.652 56.983 55.300 0.050 0.000 1.099 189 M CB -1.660 30.982 32.600 0.069 0.000 1.394 189 M HN 0.394 nan 8.290 nan 0.000 0.426 190 S N -1.017 114.658 115.700 -0.041 0.000 2.558 190 S HA 0.095 4.569 4.470 0.007 0.000 0.217 190 S C 0.748 175.304 174.600 -0.072 0.000 0.975 190 S CA -0.186 57.989 58.200 -0.042 0.000 0.912 190 S CB 0.085 63.276 63.200 -0.016 0.000 0.776 190 S HN 0.343 nan 8.310 nan 0.000 0.526 191 K N 2.316 122.636 120.400 -0.133 0.000 2.098 191 K HA 0.418 4.742 4.320 0.007 0.000 0.257 191 K C 0.286 176.789 176.600 -0.161 0.000 0.999 191 K CA -0.267 55.933 56.287 -0.144 0.000 0.924 191 K CB 1.181 33.572 32.500 -0.181 0.000 1.028 191 K HN 0.396 nan 8.250 nan 0.000 0.466 192 S N 1.026 116.663 115.700 -0.106 0.000 2.669 192 S HA 0.195 4.669 4.470 0.007 0.000 0.270 192 S C 1.372 175.911 174.600 -0.101 0.000 1.225 192 S CA -0.746 57.405 58.200 -0.081 0.000 0.991 192 S CB 0.551 63.738 63.200 -0.021 0.000 0.987 192 S HN 0.577 nan 8.310 nan 0.000 0.552 193 L N 0.417 121.598 121.223 -0.069 0.000 2.042 193 L HA -0.145 4.199 4.340 0.007 0.000 0.210 193 L C 2.950 179.803 176.870 -0.029 0.000 1.076 193 L CA 2.085 56.903 54.840 -0.037 0.000 0.749 193 L CB -0.607 41.462 42.059 0.018 0.000 0.893 193 L HN 0.923 nan 8.230 nan 0.000 0.432 194 E N 0.291 120.468 120.200 -0.039 0.000 2.051 194 E HA -0.247 4.107 4.350 0.007 0.000 0.192 194 E C 2.020 178.588 176.600 -0.054 0.000 0.991 194 E CA 1.347 57.709 56.400 -0.063 0.000 0.799 194 E CB 0.077 29.746 29.700 -0.052 0.000 0.748 194 E HN 0.464 nan 8.360 nan 0.000 0.449 195 E N 0.082 120.252 120.200 -0.050 0.000 2.077 195 E HA -0.167 4.187 4.350 0.007 0.000 0.193 195 E C 1.982 178.553 176.600 -0.048 0.000 0.989 195 E CA 1.010 57.381 56.400 -0.048 0.000 0.800 195 E CB 0.003 29.670 29.700 -0.055 0.000 0.746 195 E HN 0.339 nan 8.360 nan 0.000 0.452 196 L N 0.245 121.427 121.223 -0.068 0.000 2.591 196 L HA 0.024 4.368 4.340 0.007 0.000 0.228 196 L C 0.170 177.042 176.870 0.003 0.000 1.133 196 L CA 0.101 54.910 54.840 -0.052 0.000 0.880 196 L CB 0.035 42.008 42.059 -0.142 0.000 1.033 196 L HN 0.111 nan 8.230 nan 0.000 0.450 197 Q N 0.662 120.463 119.800 0.003 0.000 2.463 197 Q HA -0.190 4.154 4.340 0.007 0.000 0.299 197 Q C -0.447 175.614 176.000 0.103 0.000 1.353 197 Q CA 0.528 56.352 55.803 0.035 0.000 0.828 197 Q CB -1.511 27.245 28.738 0.030 0.000 1.157 197 Q HN 0.476 nan 8.270 nan 0.000 0.436 198 I N 0.220 120.864 120.570 0.124 0.000 2.336 198 I HA 0.688 4.862 4.170 0.007 0.000 0.292 198 I C 0.935 177.205 176.117 0.255 0.000 0.991 198 I CA 0.225 61.613 61.300 0.147 0.000 1.227 198 I CB 1.746 39.798 38.000 0.086 0.000 1.366 198 I HN 0.363 nan 8.210 nan 0.000 0.466 199 G N 3.580 112.473 108.800 0.154 0.000 2.381 199 G HA2 -0.036 3.928 3.960 0.007 0.000 0.672 199 G HA3 -0.036 3.928 3.960 0.007 0.000 0.672 199 G C -0.941 173.801 174.900 -0.263 0.000 1.324 199 G CA -1.031 44.017 45.100 -0.087 0.000 0.975 199 G HN 0.458 nan 8.290 nan 0.000 0.593 200 T N 0.717 114.953 114.554 -0.530 0.000 2.771 200 T HA 0.595 4.949 4.350 0.007 0.000 0.281 200 T C -0.343 173.942 174.700 -0.691 0.000 0.982 200 T CA 0.078 61.946 62.100 -0.387 0.000 0.978 200 T CB 1.083 69.838 68.868 -0.189 0.000 0.930 200 T HN 0.490 nan 8.240 nan 0.000 0.447 201 Y N 0.896 121.213 120.300 0.027 0.000 2.675 201 Y HA 0.613 5.168 4.550 0.007 0.000 0.248 201 Y C 0.695 176.611 175.900 0.028 0.000 1.161 201 Y CA -0.725 57.391 58.100 0.027 0.000 1.203 201 Y CB 0.620 39.094 38.460 0.023 0.000 1.262 201 Y HN 0.745 nan 8.280 nan 0.000 0.544 202 A N -0.182 122.691 122.820 0.090 0.000 2.475 202 A HA 0.650 4.974 4.320 0.007 0.000 0.301 202 A C -0.180 177.433 177.584 0.049 0.000 1.059 202 A CA -0.761 51.321 52.037 0.075 0.000 0.710 202 A CB 0.721 19.767 19.000 0.077 0.000 1.288 202 A HN 0.255 nan 8.150 nan 0.000 0.408 203 N N -0.296 118.435 118.700 0.052 0.000 2.754 203 N HA -0.122 4.622 4.740 0.007 0.000 0.248 203 N C -0.259 175.291 175.510 0.067 0.000 1.093 203 N CA 0.825 53.911 53.050 0.060 0.000 0.699 203 N CB -1.223 37.308 38.487 0.073 0.000 1.016 203 N HN 0.586 nan 8.380 nan 0.000 0.552 204 I N 0.625 121.220 120.570 0.042 0.000 2.533 204 I HA 0.194 4.368 4.170 0.007 0.000 0.284 204 I C 1.327 177.465 176.117 0.035 0.000 1.109 204 I CA -0.604 60.717 61.300 0.035 0.000 1.412 204 I CB 0.054 38.063 38.000 0.014 0.000 1.396 204 I HN 0.204 nan 8.210 nan 0.000 0.543 205 A N 9.245 132.098 122.820 0.055 0.000 2.328 205 A HA 0.786 5.110 4.320 0.007 0.000 0.284 205 A C 0.075 177.660 177.584 0.001 0.000 1.160 205 A CA -0.421 51.621 52.037 0.009 0.000 0.818 205 A CB 0.639 19.666 19.000 0.045 0.000 1.087 205 A HN 0.808 nan 8.150 nan 0.000 0.504 206 M N 1.873 121.451 119.600 -0.036 0.000 2.644 206 M HA 0.752 5.236 4.480 0.007 0.000 0.273 206 M C -0.932 175.329 176.300 -0.064 0.000 1.253 206 M CA -0.876 54.406 55.300 -0.029 0.000 0.852 206 M CB 1.622 34.216 32.600 -0.010 0.000 1.708 206 M HN 0.830 nan 8.290 nan 0.000 0.471 207 V N -1.601 118.273 119.914 -0.066 0.000 3.156 207 V HA 0.789 4.913 4.120 0.007 0.000 0.311 207 V C -0.847 175.198 176.094 -0.082 0.000 1.208 207 V CA -0.993 61.246 62.300 -0.100 0.000 1.063 207 V CB 2.258 33.987 31.823 -0.157 0.000 1.098 207 V HN 1.011 nan 8.190 nan 0.000 0.452 208 R N 0.213 120.652 120.500 -0.101 0.000 2.758 208 R HA 0.476 4.820 4.340 0.007 0.000 0.265 208 R C 1.361 177.603 176.300 -0.097 0.000 1.016 208 R CA 0.142 56.193 56.100 -0.083 0.000 1.040 208 R CB 1.520 31.774 30.300 -0.078 0.000 1.152 208 R HN 1.039 nan 8.270 nan 0.000 0.503 209 T N -2.984 111.524 114.554 -0.077 0.000 2.929 209 T HA -0.144 4.211 4.350 0.007 0.000 0.271 209 T C 1.440 176.084 174.700 -0.094 0.000 1.085 209 T CA 1.792 63.845 62.100 -0.079 0.000 1.125 209 T CB -0.298 68.533 68.868 -0.062 0.000 0.874 209 T HN 0.714 nan 8.240 nan 0.000 0.494 210 T N -0.960 113.538 114.554 -0.093 0.000 3.107 210 T HA 0.178 4.532 4.350 0.007 0.000 0.249 210 T C 0.602 175.219 174.700 -0.138 0.000 1.096 210 T CA -0.349 61.693 62.100 -0.097 0.000 1.012 210 T CB -0.480 68.345 68.868 -0.072 0.000 0.977 210 T HN 0.263 nan 8.240 nan 0.000 0.527 211 T N 5.246 119.695 114.554 -0.175 0.000 2.851 211 T HA 0.339 4.693 4.350 0.007 0.000 0.298 211 T C -2.508 171.999 174.700 -0.322 0.000 0.977 211 T CA -0.968 60.987 62.100 -0.242 0.000 1.126 211 T CB 0.960 69.680 68.868 -0.246 0.000 0.916 211 T HN 0.208 nan 8.240 nan 0.000 0.529 212 P HA 0.163 nan 4.420 nan 0.000 0.274 212 P C 1.018 178.005 177.300 -0.521 0.000 1.231 212 P CA -0.400 62.378 63.100 -0.536 0.000 0.790 212 P CB 0.557 31.674 31.700 -0.970 0.000 0.951 213 V N 1.630 121.347 119.914 -0.329 0.000 2.469 213 V HA -0.282 3.842 4.120 0.007 0.000 0.251 213 V C 2.150 178.174 176.094 -0.117 0.000 1.064 213 V CA 2.174 64.354 62.300 -0.201 0.000 1.066 213 V CB -1.827 29.987 31.823 -0.016 0.000 0.667 213 V HN 0.612 nan 8.190 nan 0.000 0.461 214 Y N -0.590 119.686 120.300 -0.040 0.000 2.256 214 Y HA -0.125 4.428 4.550 0.005 0.000 0.288 214 Y C 2.251 178.122 175.900 -0.049 0.000 1.155 214 Y CA 1.202 59.287 58.100 -0.025 0.000 1.203 214 Y CB -1.534 36.914 38.460 -0.019 0.000 0.980 214 Y HN 0.051 nan 8.280 nan 0.000 0.530 215 V N 1.216 120.987 119.914 -0.237 0.000 2.307 215 V HA -0.272 3.853 4.120 0.007 0.000 0.245 215 V C 2.865 178.856 176.094 -0.171 0.000 1.045 215 V CA 1.815 64.025 62.300 -0.150 0.000 1.024 215 V CB -1.371 30.287 31.823 -0.275 0.000 0.651 215 V HN 0.631 nan 8.190 nan 0.000 0.449 216 A N -0.164 122.504 122.820 -0.254 0.000 1.902 216 A HA -0.204 4.121 4.320 0.007 0.000 0.217 216 A C 2.164 179.565 177.584 -0.304 0.000 1.181 216 A CA 2.063 53.877 52.037 -0.372 0.000 0.623 216 A CB -0.639 18.165 19.000 -0.327 0.000 0.818 216 A HN 0.440 nan 8.150 nan 0.000 0.443 217 L N 0.275 121.500 121.223 0.003 0.000 2.012 217 L HA -0.102 4.243 4.340 0.007 0.000 0.210 217 L C 2.392 179.329 176.870 0.113 0.000 1.073 217 L CA 2.475 57.414 54.840 0.165 0.000 0.748 217 L CB -1.142 41.019 42.059 0.170 0.000 0.891 217 L HN 0.313 nan 8.230 nan 0.000 0.431 218 G N -0.558 108.277 108.800 0.057 0.000 2.418 218 G HA2 -0.241 3.723 3.960 0.007 0.000 0.217 218 G HA3 -0.241 3.723 3.960 0.007 0.000 0.217 218 G C 1.634 176.557 174.900 0.038 0.000 1.158 218 G CA 1.109 46.243 45.100 0.057 0.000 0.771 218 G HN 0.488 nan 8.290 nan 0.000 0.545 219 I N -0.056 120.483 120.570 -0.051 0.000 2.179 219 I HA -0.138 4.036 4.170 0.007 0.000 0.242 219 I C 2.447 178.614 176.117 0.084 0.000 1.088 219 I CA 0.888 62.160 61.300 -0.046 0.000 1.357 219 I CB -0.291 37.577 38.000 -0.220 0.000 1.051 219 I HN 0.027 nan 8.210 nan 0.000 0.409 220 F N 0.301 120.313 119.950 0.102 0.000 2.126 220 F HA -0.178 4.353 4.527 0.006 0.000 0.299 220 F C 2.436 178.280 175.800 0.074 0.000 1.096 220 F CA 1.165 59.220 58.000 0.092 0.000 1.255 220 F CB -1.229 37.820 39.000 0.083 0.000 0.997 220 F HN -0.147 nan 8.300 nan 0.000 0.479 221 V N -0.786 119.278 119.914 0.250 0.000 2.407 221 V HA -0.163 3.961 4.120 0.007 0.000 0.245 221 V C 2.170 178.336 176.094 0.120 0.000 1.041 221 V CA 1.405 63.798 62.300 0.154 0.000 1.040 221 V CB -0.412 31.484 31.823 0.122 0.000 0.671 221 V HN 0.270 nan 8.190 nan 0.000 0.455 222 Q N -1.018 118.857 119.800 0.124 0.000 2.297 222 Q HA -0.021 4.323 4.340 0.007 0.000 0.203 222 Q C 2.017 178.101 176.000 0.141 0.000 0.931 222 Q CA 1.095 56.963 55.803 0.108 0.000 0.885 222 Q CB -0.117 28.676 28.738 0.092 0.000 0.991 222 Q HN 0.756 nan 8.270 nan 0.000 0.498 223 H N 0.737 119.839 119.070 0.053 0.000 2.595 223 H HA 0.196 4.756 4.556 0.007 0.000 0.265 223 H C -0.332 175.035 175.328 0.065 0.000 0.953 223 H CA 0.380 56.456 56.048 0.046 0.000 1.197 223 H CB 0.479 30.258 29.762 0.028 0.000 1.438 223 H HN -0.029 nan 8.280 nan 0.000 0.531 224 R N -0.266 120.287 120.500 0.088 0.000 3.144 224 R HA -0.103 4.241 4.340 0.007 0.000 0.255 224 R C -0.865 175.453 176.300 0.030 0.000 0.949 224 R CA 0.757 56.884 56.100 0.045 0.000 0.649 224 R CB -2.945 27.343 30.300 -0.021 0.000 1.229 224 R HN 0.247 nan 8.270 nan 0.000 0.440 225 V N -2.734 117.279 119.914 0.164 0.000 3.001 225 V HA 0.648 4.772 4.120 0.007 0.000 0.314 225 V C 1.341 177.589 176.094 0.257 0.000 1.099 225 V CA -0.196 62.211 62.300 0.178 0.000 0.989 225 V CB 2.286 34.240 31.823 0.219 0.000 1.040 225 V HN 0.273 nan 8.190 nan 0.000 0.434 226 S N 0.457 116.252 115.700 0.158 0.000 2.486 226 S HA 0.687 5.161 4.470 0.007 0.000 0.220 226 S C 0.664 175.317 174.600 0.089 0.000 1.011 226 S CA 0.428 58.661 58.200 0.055 0.000 0.921 226 S CB 0.125 63.337 63.200 0.019 0.000 0.785 226 S HN 2.083 nan 8.310 nan 0.000 0.517 227 A N 0.321 123.307 122.820 0.276 0.000 2.608 227 A HA 0.717 5.041 4.320 0.007 0.000 0.292 227 A C -1.926 175.838 177.584 0.299 0.000 1.066 227 A CA -0.879 51.350 52.037 0.319 0.000 0.676 227 A CB 0.776 19.856 19.000 0.134 0.000 1.277 227 A HN 0.314 nan 8.150 nan 0.000 0.413 228 L N 1.400 122.794 121.223 0.285 0.000 2.404 228 L HA 0.442 4.786 4.340 0.007 0.000 0.272 228 L C -2.636 174.314 176.870 0.134 0.000 0.980 228 L CA -1.933 53.004 54.840 0.163 0.000 0.836 228 L CB 2.324 44.439 42.059 0.093 0.000 1.238 228 L HN 0.386 nan 8.230 nan 0.000 0.408 229 P HA 0.002 nan 4.420 nan 0.000 0.265 229 P C -0.811 176.520 177.300 0.051 0.000 1.187 229 P CA -0.023 63.116 63.100 0.065 0.000 0.766 229 P CB 0.707 32.430 31.700 0.039 0.000 0.820 230 V N 4.266 124.213 119.914 0.055 0.000 2.384 230 V HA 0.379 4.503 4.120 0.007 0.000 0.287 230 V C 0.390 176.488 176.094 0.005 0.000 1.020 230 V CA -0.614 61.698 62.300 0.020 0.000 0.850 230 V CB 1.585 33.430 31.823 0.035 0.000 0.987 230 V HN 0.399 nan 8.190 nan 0.000 0.436 231 V N 1.362 121.267 119.914 -0.015 0.000 2.815 231 V HA 0.818 4.942 4.120 0.007 0.000 0.314 231 V C -0.238 175.838 176.094 -0.030 0.000 1.064 231 V CA -0.764 61.527 62.300 -0.015 0.000 0.952 231 V CB 1.954 33.773 31.823 -0.007 0.000 1.020 231 V HN 0.827 nan 8.190 nan 0.000 0.439 232 D N 2.275 122.657 120.400 -0.031 0.000 2.478 232 D HA 0.151 4.795 4.640 0.007 0.000 0.274 232 D C 1.160 177.444 176.300 -0.028 0.000 1.234 232 D CA 0.170 54.148 54.000 -0.038 0.000 1.069 232 D CB 0.360 41.132 40.800 -0.047 0.000 1.113 232 D HN 0.682 nan 8.370 nan 0.000 0.571 233 E N 0.022 120.206 120.200 -0.027 0.000 2.204 233 E HA -0.211 4.144 4.350 0.007 0.000 0.195 233 E C 0.913 177.505 176.600 -0.013 0.000 0.990 233 E CA 1.049 57.437 56.400 -0.021 0.000 0.821 233 E CB -0.412 29.276 29.700 -0.019 0.000 0.750 233 E HN 0.391 nan 8.360 nan 0.000 0.477 234 K N 0.127 120.522 120.400 -0.009 0.000 2.444 234 K HA 0.119 4.443 4.320 0.007 0.000 0.193 234 K C 1.123 177.725 176.600 0.003 0.000 1.024 234 K CA 0.640 56.926 56.287 -0.001 0.000 1.077 234 K CB 0.350 32.852 32.500 0.003 0.000 0.833 234 K HN 0.385 nan 8.250 nan 0.000 0.517 235 G N 2.146 110.946 108.800 -0.001 0.000 2.157 235 G HA2 -0.295 3.670 3.960 0.007 0.000 0.248 235 G HA3 -0.295 3.670 3.960 0.007 0.000 0.248 235 G C -0.099 174.809 174.900 0.013 0.000 0.979 235 G CA -0.076 45.027 45.100 0.005 0.000 0.650 235 G HN 0.305 nan 8.290 nan 0.000 0.529 236 R N -0.180 120.328 120.500 0.013 0.000 2.404 236 R HA 0.520 4.864 4.340 0.007 0.000 0.291 236 R C 0.251 176.564 176.300 0.022 0.000 1.025 236 R CA -0.668 55.448 56.100 0.026 0.000 0.991 236 R CB 1.747 32.065 30.300 0.031 0.000 1.053 236 R HN 0.067 nan 8.270 nan 0.000 0.479 237 V N 3.718 123.659 119.914 0.044 0.000 2.488 237 V HA 0.014 4.138 4.120 0.007 0.000 0.277 237 V C 1.164 177.296 176.094 0.063 0.000 1.046 237 V CA 0.084 62.412 62.300 0.048 0.000 0.986 237 V CB 1.271 33.127 31.823 0.055 0.000 0.989 237 V HN 0.789 nan 8.190 nan 0.000 0.475 238 V N 0.060 119.984 119.914 0.018 0.000 3.502 238 V HA 0.527 4.651 4.120 0.007 0.000 0.288 238 V C 0.089 176.195 176.094 0.021 0.000 1.461 238 V CA 0.365 62.628 62.300 -0.062 0.000 1.029 238 V CB 0.652 32.352 31.823 -0.204 0.000 0.843 238 V HN 0.784 nan 8.190 nan 0.000 0.438 239 D N -0.980 119.471 120.400 0.086 0.000 2.692 239 D HA 0.551 5.196 4.640 0.007 0.000 0.290 239 D C -1.697 174.705 176.300 0.171 0.000 1.281 239 D CA -0.259 53.838 54.000 0.161 0.000 0.804 239 D CB 2.528 43.418 40.800 0.151 0.000 1.331 239 D HN 0.236 nan 8.370 nan 0.000 0.432 240 I N 1.754 122.466 120.570 0.237 0.000 2.533 240 I HA 0.487 4.661 4.170 0.007 0.000 0.290 240 I C -1.865 174.420 176.117 0.280 0.000 1.056 240 I CA -0.761 60.656 61.300 0.194 0.000 1.057 240 I CB 1.353 39.397 38.000 0.075 0.000 1.240 240 I HN 0.385 nan 8.210 nan 0.000 0.423 241 Y N 7.175 127.571 120.300 0.160 0.000 2.331 241 Y HA 0.636 5.189 4.550 0.005 0.000 0.338 241 Y C -0.138 175.952 175.900 0.317 0.000 0.992 241 Y CA -0.184 58.042 58.100 0.210 0.000 1.121 241 Y CB 1.355 39.910 38.460 0.158 0.000 1.184 241 Y HN 0.641 nan 8.280 nan 0.000 0.469 242 S N 3.810 119.454 115.700 -0.095 0.000 2.677 242 S HA 0.457 4.932 4.470 0.007 0.000 0.304 242 S C 0.529 174.888 174.600 -0.401 0.000 1.108 242 S CA -0.909 57.227 58.200 -0.107 0.000 0.944 242 S CB 2.060 65.201 63.200 -0.099 0.000 1.127 242 S HN 0.763 nan 8.310 nan 0.000 0.511 243 K N -0.311 119.677 120.400 -0.687 0.000 2.103 243 K HA -0.078 4.246 4.320 0.007 0.000 0.207 243 K C 1.592 178.006 176.600 -0.309 0.000 1.048 243 K CA 1.657 57.541 56.287 -0.672 0.000 0.930 243 K CB -0.469 31.685 32.500 -0.577 0.000 0.716 243 K HN 0.600 nan 8.250 nan 0.000 0.444 244 F N 2.677 122.440 119.950 -0.312 0.000 2.216 244 F HA -0.214 4.318 4.527 0.009 0.000 0.300 244 F C 1.578 177.237 175.800 -0.236 0.000 1.085 244 F CA 1.497 59.357 58.000 -0.234 0.000 1.326 244 F CB -0.040 38.833 39.000 -0.212 0.000 1.027 244 F HN 0.028 nan 8.300 nan 0.000 0.497 245 D N -0.074 120.134 120.400 -0.320 0.000 2.178 245 D HA -0.148 4.496 4.640 0.007 0.000 0.201 245 D C 2.525 178.603 176.300 -0.369 0.000 0.980 245 D CA 1.458 55.207 54.000 -0.418 0.000 0.842 245 D CB -0.406 39.980 40.800 -0.690 0.000 0.948 245 D HN 0.260 nan 8.370 nan 0.000 0.472 246 V N 1.544 121.286 119.914 -0.287 0.000 2.358 246 V HA -0.186 3.938 4.120 0.007 0.000 0.246 246 V C 2.442 178.432 176.094 -0.173 0.000 1.047 246 V CA 0.864 63.120 62.300 -0.073 0.000 1.035 246 V CB -0.145 31.724 31.823 0.077 0.000 0.658 246 V HN 0.167 nan 8.190 nan 0.000 0.452 247 I N 0.663 121.043 120.570 -0.318 0.000 2.315 247 I HA -0.164 4.011 4.170 0.007 0.000 0.248 247 I C 2.359 178.209 176.117 -0.445 0.000 1.117 247 I CA 1.446 62.537 61.300 -0.349 0.000 1.404 247 I CB -1.499 36.273 38.000 -0.380 0.000 1.071 247 I HN 0.376 nan 8.210 nan 0.000 0.419 248 N N 1.359 119.646 118.700 -0.688 0.000 2.120 248 N HA -0.188 4.556 4.740 0.007 0.000 0.188 248 N C 1.842 177.169 175.510 -0.306 0.000 1.024 248 N CA 1.093 53.779 53.050 -0.606 0.000 0.852 248 N CB -0.344 37.680 38.487 -0.772 0.000 1.003 248 N HN 0.209 nan 8.380 nan 0.000 0.424 249 L N 0.793 121.909 121.223 -0.178 0.000 2.012 249 L HA -0.065 4.280 4.340 0.007 0.000 0.210 249 L C 2.073 178.909 176.870 -0.056 0.000 1.073 249 L CA 2.124 56.945 54.840 -0.033 0.000 0.748 249 L CB -1.080 41.001 42.059 0.036 0.000 0.891 249 L HN 0.191 nan 8.230 nan 0.000 0.431 250 A N -0.695 122.070 122.820 -0.092 0.000 1.978 250 A HA -0.081 4.243 4.320 0.007 0.000 0.220 250 A C 2.329 179.866 177.584 -0.079 0.000 1.170 250 A CA 1.673 53.662 52.037 -0.080 0.000 0.636 250 A CB -1.031 17.920 19.000 -0.083 0.000 0.810 250 A HN 0.588 nan 8.150 nan 0.000 0.448 251 A N -0.414 122.344 122.820 -0.103 0.000 2.169 251 A HA 0.140 4.464 4.320 0.007 0.000 0.212 251 A C 0.752 178.312 177.584 -0.041 0.000 1.153 251 A CA -0.071 51.919 52.037 -0.078 0.000 0.756 251 A CB -0.218 18.719 19.000 -0.106 0.000 0.813 251 A HN 0.616 nan 8.150 nan 0.000 0.471 252 E N 0.398 120.584 120.200 -0.023 0.000 2.452 252 E HA 0.014 4.368 4.350 0.007 0.000 0.261 252 E C 0.309 176.919 176.600 0.016 0.000 0.987 252 E CA 0.007 56.422 56.400 0.025 0.000 0.926 252 E CB 0.521 30.257 29.700 0.061 0.000 0.934 252 E HN 0.345 nan 8.360 nan 0.000 0.452 253 K N 1.139 121.556 120.400 0.029 0.000 2.296 253 K HA -0.035 4.289 4.320 0.007 0.000 0.200 253 K C 0.976 177.602 176.600 0.044 0.000 1.048 253 K CA 0.631 56.935 56.287 0.029 0.000 0.966 253 K CB -0.015 32.502 32.500 0.030 0.000 0.754 253 K HN 0.594 nan 8.250 nan 0.000 0.466 254 T N -1.677 112.909 114.554 0.053 0.000 2.828 254 T HA 0.025 4.379 4.350 0.007 0.000 0.290 254 T C -0.213 174.547 174.700 0.099 0.000 1.019 254 T CA -0.719 61.429 62.100 0.081 0.000 1.031 254 T CB 0.526 69.439 68.868 0.074 0.000 1.001 254 T HN 0.085 nan 8.240 nan 0.000 0.531 255 Y N 2.154 122.464 120.300 0.017 0.000 2.436 255 Y HA 0.336 4.887 4.550 0.003 0.000 0.336 255 Y C 0.051 175.964 175.900 0.022 0.000 1.049 255 Y CA -0.282 57.828 58.100 0.017 0.000 1.294 255 Y CB 0.229 38.697 38.460 0.014 0.000 1.179 255 Y HN 0.615 nan 8.280 nan 0.000 0.520 256 N N 4.267 122.783 118.700 -0.308 0.000 2.312 256 N HA 0.284 5.028 4.740 0.007 0.000 0.296 256 N C -1.526 173.794 175.510 -0.316 0.000 1.193 256 N CA -0.828 52.127 53.050 -0.159 0.000 0.773 256 N CB 1.805 40.251 38.487 -0.070 0.000 1.435 256 N HN 0.763 nan 8.380 nan 0.000 0.484 257 N N -0.980 117.676 118.700 -0.074 0.000 2.701 257 N HA 0.389 5.133 4.740 0.007 0.000 0.290 257 N C -0.003 175.528 175.510 0.035 0.000 1.338 257 N CA -0.748 52.283 53.050 -0.032 0.000 0.799 257 N CB 1.037 39.562 38.487 0.063 0.000 1.491 257 N HN 0.339 nan 8.380 nan 0.000 0.540 258 L N -0.866 120.406 121.223 0.081 0.000 2.599 258 L HA 0.146 4.490 4.340 0.007 0.000 0.230 258 L C 0.838 177.845 176.870 0.229 0.000 1.141 258 L CA 0.412 55.340 54.840 0.147 0.000 0.877 258 L CB -0.303 41.877 42.059 0.201 0.000 1.009 258 L HN 0.642 nan 8.230 nan 0.000 0.447 259 D N -0.186 120.341 120.400 0.211 0.000 2.378 259 D HA -0.052 4.592 4.640 0.007 0.000 0.227 259 D C 0.727 177.061 176.300 0.056 0.000 1.012 259 D CA 0.248 54.372 54.000 0.207 0.000 0.905 259 D CB 0.255 41.167 40.800 0.187 0.000 0.895 259 D HN -0.028 nan 8.370 nan 0.000 0.532 260 V N 0.433 120.368 119.914 0.035 0.000 2.811 260 V HA 0.113 4.237 4.120 0.007 0.000 0.302 260 V C 0.317 176.372 176.094 -0.065 0.000 1.063 260 V CA -0.337 61.963 62.300 -0.000 0.000 1.088 260 V CB 1.382 33.218 31.823 0.022 0.000 0.982 260 V HN 0.035 nan 8.190 nan 0.000 0.485 261 S N 3.842 119.497 115.700 -0.075 0.000 2.579 261 S HA 0.103 4.577 4.470 0.007 0.000 0.275 261 S C 1.204 175.717 174.600 -0.145 0.000 1.345 261 S CA -0.016 58.106 58.200 -0.130 0.000 1.031 261 S CB 1.496 64.635 63.200 -0.100 0.000 0.892 261 S HN 1.072 nan 8.310 nan 0.000 0.529 262 V N 0.410 120.163 119.914 -0.268 0.000 2.688 262 V HA -0.151 3.973 4.120 0.007 0.000 0.256 262 V C 2.023 178.063 176.094 -0.090 0.000 1.084 262 V CA 1.939 63.992 62.300 -0.413 0.000 1.103 262 V CB -2.144 29.219 31.823 -0.766 0.000 0.688 262 V HN 1.015 nan 8.190 nan 0.000 0.480 263 T N -2.495 112.025 114.554 -0.058 0.000 3.098 263 T HA -0.109 4.245 4.350 0.007 0.000 0.266 263 T C 1.671 176.395 174.700 0.039 0.000 1.145 263 T CA 1.327 63.433 62.100 0.009 0.000 1.092 263 T CB -0.513 68.343 68.868 -0.020 0.000 0.908 263 T HN 0.573 nan 8.240 nan 0.000 0.526 264 K N 1.019 121.445 120.400 0.043 0.000 2.280 264 K HA 0.163 4.488 4.320 0.007 0.000 0.202 264 K C 2.423 179.081 176.600 0.096 0.000 1.047 264 K CA 0.759 57.077 56.287 0.050 0.000 0.942 264 K CB -0.445 32.084 32.500 0.048 0.000 0.739 264 K HN 0.468 nan 8.250 nan 0.000 0.457 265 A N 0.745 123.685 122.820 0.199 0.000 2.070 265 A HA -0.104 4.220 4.320 0.007 0.000 0.220 265 A C 1.790 179.464 177.584 0.149 0.000 1.159 265 A CA 0.964 53.151 52.037 0.250 0.000 0.656 265 A CB -0.429 18.765 19.000 0.323 0.000 0.800 265 A HN 0.280 nan 8.150 nan 0.000 0.453 266 L N 0.004 121.280 121.223 0.089 0.000 2.456 266 L HA -0.223 4.121 4.340 0.007 0.000 0.224 266 L C 2.778 179.645 176.870 -0.007 0.000 1.148 266 L CA 1.279 56.144 54.840 0.042 0.000 0.825 266 L CB -0.503 41.581 42.059 0.042 0.000 0.937 266 L HN 0.749 nan 8.230 nan 0.000 0.450 267 Q N -0.943 118.810 119.800 -0.078 0.000 2.291 267 Q HA -0.188 4.156 4.340 0.007 0.000 0.205 267 Q C 1.547 177.410 176.000 -0.229 0.000 0.970 267 Q CA 1.214 56.906 55.803 -0.185 0.000 0.876 267 Q CB -0.117 28.453 28.738 -0.280 0.000 0.935 267 Q HN 0.554 nan 8.270 nan 0.000 0.455 268 H N 0.671 119.749 119.070 0.013 0.000 2.547 268 H HA 0.229 4.788 4.556 0.005 0.000 0.272 268 H C 0.399 175.722 175.328 -0.008 0.000 0.971 268 H CA 0.865 56.920 56.048 0.012 0.000 1.245 268 H CB 0.603 30.382 29.762 0.027 0.000 1.440 268 H HN 0.263 nan 8.280 nan 0.000 0.540 269 R N -0.202 120.332 120.500 0.056 0.000 2.728 269 R HA 0.200 4.544 4.340 0.007 0.000 0.259 269 R C -1.713 174.525 176.300 -0.103 0.000 1.057 269 R CA -0.496 55.576 56.100 -0.048 0.000 0.908 269 R CB 0.606 30.822 30.300 -0.141 0.000 1.259 269 R HN -0.042 nan 8.270 nan 0.000 0.472 270 S N 0.889 116.553 115.700 -0.061 0.000 2.653 270 S HA 0.339 4.813 4.470 0.007 0.000 0.272 270 S C 0.195 174.830 174.600 0.059 0.000 1.221 270 S CA -0.563 57.662 58.200 0.042 0.000 1.149 270 S CB 0.087 63.449 63.200 0.269 0.000 1.029 270 S HN 0.685 nan 8.310 nan 0.000 0.481 271 H N 2.406 121.560 119.070 0.139 0.000 2.387 271 H HA -0.091 4.470 4.556 0.007 0.000 0.299 271 H C 1.491 176.868 175.328 0.082 0.000 1.090 271 H CA 2.196 58.299 56.048 0.092 0.000 1.332 271 H CB -0.074 29.731 29.762 0.071 0.000 1.386 271 H HN 0.802 nan 8.280 nan 0.000 0.516 272 Y N 0.532 120.866 120.300 0.056 0.000 2.070 272 Y HA -0.297 4.257 4.550 0.007 0.000 0.280 272 Y C 1.646 177.460 175.900 -0.144 0.000 1.148 272 Y CA 1.627 59.656 58.100 -0.118 0.000 1.125 272 Y CB -0.442 37.847 38.460 -0.285 0.000 0.975 272 Y HN 0.055 nan 8.280 nan 0.000 0.492 273 F N 0.499 120.567 119.950 0.197 0.000 2.558 273 F HA -0.019 4.512 4.527 0.006 0.000 0.298 273 F C 2.043 177.848 175.800 0.008 0.000 1.119 273 F CA 1.169 59.218 58.000 0.081 0.000 1.451 273 F CB -0.287 38.803 39.000 0.149 0.000 1.091 273 F HN 0.156 nan 8.300 nan 0.000 0.563 274 E N -0.383 119.924 120.200 0.178 0.000 2.481 274 E HA 0.101 4.455 4.350 0.007 0.000 0.195 274 E C 1.637 178.259 176.600 0.036 0.000 1.047 274 E CA 0.461 56.922 56.400 0.102 0.000 0.867 274 E CB -0.189 29.575 29.700 0.108 0.000 0.858 274 E HN 0.362 nan 8.360 nan 0.000 0.513 275 G N 1.649 110.432 108.800 -0.028 0.000 2.221 275 G HA2 -0.280 3.684 3.960 0.007 0.000 0.265 275 G HA3 -0.280 3.684 3.960 0.007 0.000 0.265 275 G C 0.584 175.451 174.900 -0.055 0.000 1.041 275 G CA 0.476 45.525 45.100 -0.085 0.000 0.807 275 G HN 0.387 nan 8.290 nan 0.000 0.502 276 V N -3.167 116.741 119.914 -0.010 0.000 2.909 276 V HA 0.720 4.845 4.120 0.007 0.000 0.362 276 V C 1.265 177.344 176.094 -0.026 0.000 1.356 276 V CA 0.436 62.732 62.300 -0.006 0.000 1.195 276 V CB 0.467 32.314 31.823 0.039 0.000 1.256 276 V HN 0.484 nan 8.190 nan 0.000 0.567 277 L N 0.217 121.418 121.223 -0.037 0.000 2.526 277 L HA 0.626 4.970 4.340 0.007 0.000 0.210 277 L C 0.875 177.700 176.870 -0.075 0.000 1.048 277 L CA 1.415 56.235 54.840 -0.033 0.000 0.852 277 L CB 0.317 42.404 42.059 0.048 0.000 1.128 277 L HN 0.276 nan 8.230 nan 0.000 0.482 278 K N -0.724 119.602 120.400 -0.123 0.000 2.350 278 K HA 0.650 4.974 4.320 0.007 0.000 0.241 278 K C -1.052 175.404 176.600 -0.241 0.000 0.994 278 K CA -0.425 55.760 56.287 -0.170 0.000 0.839 278 K CB 2.173 34.545 32.500 -0.213 0.000 1.244 278 K HN 0.293 nan 8.250 nan 0.000 0.443 279 C N -1.394 117.744 119.300 -0.270 0.000 3.332 279 C HA 0.673 5.137 4.460 0.007 0.000 0.329 279 C C -1.618 173.168 174.990 -0.341 0.000 1.434 279 C CA -1.068 57.752 59.018 -0.330 0.000 1.314 279 C CB 0.176 27.816 27.740 -0.166 0.000 1.664 279 C HN 0.749 nan 8.230 nan 0.000 0.457 280 Y N 0.066 120.265 120.300 -0.167 0.000 2.524 280 Y HA 0.600 5.155 4.550 0.007 0.000 0.344 280 Y C 1.162 176.917 175.900 -0.240 0.000 1.012 280 Y CA -1.301 56.665 58.100 -0.223 0.000 1.068 280 Y CB 1.189 39.364 38.460 -0.475 0.000 1.249 280 Y HN 0.649 nan 8.280 nan 0.000 0.468 281 L N 1.284 122.549 121.223 0.071 0.000 2.187 281 L HA -0.227 4.117 4.340 0.007 0.000 0.213 281 L C 2.245 179.116 176.870 0.002 0.000 1.100 281 L CA 1.522 56.380 54.840 0.031 0.000 0.765 281 L CB -0.327 41.746 42.059 0.024 0.000 0.904 281 L HN 0.791 nan 8.230 nan 0.000 0.437 282 H N -0.973 118.132 119.070 0.058 0.000 2.547 282 H HA 0.176 4.736 4.556 0.007 0.000 0.266 282 H C 0.160 175.506 175.328 0.030 0.000 0.988 282 H CA -0.277 55.781 56.048 0.018 0.000 1.147 282 H CB -0.155 29.600 29.762 -0.012 0.000 1.365 282 H HN 0.397 nan 8.280 nan 0.000 0.589 283 E N 2.519 122.604 120.200 -0.193 0.000 2.383 283 E HA 0.090 4.444 4.350 0.007 0.000 0.264 283 E C 0.323 176.892 176.600 -0.051 0.000 1.050 283 E CA -0.002 56.343 56.400 -0.091 0.000 0.896 283 E CB 1.044 30.669 29.700 -0.126 0.000 0.982 283 E HN 0.423 nan 8.360 nan 0.000 0.424 284 T N -0.385 114.148 114.554 -0.035 0.000 2.882 284 T HA 0.101 4.455 4.350 0.007 0.000 0.287 284 T C 1.321 175.971 174.700 -0.083 0.000 1.014 284 T CA -0.912 61.151 62.100 -0.062 0.000 1.049 284 T CB 0.619 69.461 68.868 -0.043 0.000 1.001 284 T HN 0.248 nan 8.240 nan 0.000 0.525 285 L N 0.570 121.709 121.223 -0.140 0.000 2.083 285 L HA -0.072 4.272 4.340 0.007 0.000 0.209 285 L C 2.730 179.576 176.870 -0.039 0.000 1.083 285 L CA 1.970 56.733 54.840 -0.128 0.000 0.752 285 L CB -1.298 40.566 42.059 -0.323 0.000 0.899 285 L HN 0.975 nan 8.230 nan 0.000 0.433 286 E N -0.467 119.713 120.200 -0.034 0.000 2.058 286 E HA -0.224 4.130 4.350 0.007 0.000 0.194 286 E C 1.897 178.487 176.600 -0.016 0.000 0.997 286 E CA 2.056 58.448 56.400 -0.012 0.000 0.801 286 E CB 0.179 29.872 29.700 -0.012 0.000 0.746 286 E HN 0.371 nan 8.360 nan 0.000 0.450 287 T N 1.472 116.013 114.554 -0.022 0.000 2.746 287 T HA -0.127 4.227 4.350 0.007 0.000 0.267 287 T C 1.841 176.523 174.700 -0.029 0.000 1.039 287 T CA 1.148 63.234 62.100 -0.023 0.000 1.142 287 T CB -0.058 68.796 68.868 -0.023 0.000 0.866 287 T HN 0.165 nan 8.240 nan 0.000 0.444 288 I N 0.834 121.383 120.570 -0.034 0.000 2.252 288 I HA -0.044 4.130 4.170 0.007 0.000 0.245 288 I C 2.334 178.441 176.117 -0.017 0.000 1.102 288 I CA 1.159 62.439 61.300 -0.033 0.000 1.385 288 I CB -1.079 36.901 38.000 -0.032 0.000 1.064 288 I HN 0.280 nan 8.210 nan 0.000 0.414 289 I N 0.997 121.564 120.570 -0.004 0.000 2.226 289 I HA -0.302 3.872 4.170 0.007 0.000 0.245 289 I C 2.149 178.262 176.117 -0.006 0.000 1.100 289 I CA 1.124 62.426 61.300 0.002 0.000 1.374 289 I CB -0.390 37.617 38.000 0.012 0.000 1.057 289 I HN 0.261 nan 8.210 nan 0.000 0.413 290 N N 0.636 119.330 118.700 -0.010 0.000 2.166 290 N HA -0.189 4.555 4.740 0.007 0.000 0.186 290 N C 1.867 177.371 175.510 -0.009 0.000 1.019 290 N CA 1.049 54.093 53.050 -0.009 0.000 0.856 290 N CB -0.385 38.096 38.487 -0.009 0.000 0.993 290 N HN 0.340 nan 8.380 nan 0.000 0.426 291 R N 0.754 121.244 120.500 -0.016 0.000 2.073 291 R HA 0.067 4.411 4.340 0.007 0.000 0.229 291 R C 2.115 178.406 176.300 -0.014 0.000 1.120 291 R CA 0.623 56.711 56.100 -0.020 0.000 0.967 291 R CB -0.185 30.092 30.300 -0.038 0.000 0.862 291 R HN 0.131 nan 8.270 nan 0.000 0.436 292 L N 0.156 121.371 121.223 -0.013 0.000 2.042 292 L HA -0.181 4.163 4.340 0.007 0.000 0.210 292 L C 2.347 179.223 176.870 0.010 0.000 1.076 292 L CA 1.077 55.915 54.840 -0.002 0.000 0.749 292 L CB -0.309 41.750 42.059 -0.000 0.000 0.893 292 L HN 0.088 nan 8.230 nan 0.000 0.432 293 V N -0.638 119.279 119.914 0.005 0.000 2.591 293 V HA -0.201 3.923 4.120 0.007 0.000 0.249 293 V C 2.418 178.518 176.094 0.010 0.000 1.053 293 V CA 1.432 63.737 62.300 0.008 0.000 1.068 293 V CB -0.257 31.568 31.823 0.003 0.000 0.689 293 V HN 0.405 nan 8.190 nan 0.000 0.462 294 E N 1.486 121.691 120.200 0.008 0.000 2.097 294 E HA -0.229 4.125 4.350 0.007 0.000 0.196 294 E C 1.746 178.357 176.600 0.018 0.000 1.000 294 E CA 2.052 58.458 56.400 0.011 0.000 0.804 294 E CB -0.258 29.447 29.700 0.009 0.000 0.740 294 E HN 0.556 nan 8.360 nan 0.000 0.454 295 A N -0.467 122.367 122.820 0.024 0.000 2.470 295 A HA 0.231 4.555 4.320 0.007 0.000 0.251 295 A C -0.412 177.188 177.584 0.027 0.000 1.245 295 A CA 0.320 52.380 52.037 0.038 0.000 0.932 295 A CB -0.064 18.979 19.000 0.072 0.000 1.037 295 A HN 0.261 nan 8.150 nan 0.000 0.522 296 E N -0.161 120.052 120.200 0.023 0.000 2.230 296 E HA -0.156 4.198 4.350 0.007 0.000 0.206 296 E C -0.099 176.518 176.600 0.029 0.000 1.309 296 E CA 0.532 56.950 56.400 0.031 0.000 0.697 296 E CB -2.085 27.617 29.700 0.004 0.000 1.146 296 E HN 0.864 nan 8.360 nan 0.000 0.363 297 V N -3.159 116.783 119.914 0.045 0.000 2.881 297 V HA 0.431 4.555 4.120 0.007 0.000 0.316 297 V C 0.760 176.951 176.094 0.161 0.000 1.070 297 V CA -0.631 61.669 62.300 0.000 0.000 0.976 297 V CB 1.809 33.564 31.823 -0.114 0.000 1.038 297 V HN 0.376 nan 8.190 nan 0.000 0.446 298 H N 1.885 120.896 119.070 -0.099 0.000 2.705 298 H HA 0.357 4.918 4.556 0.008 0.000 0.269 298 H C 0.437 175.724 175.328 -0.068 0.000 0.998 298 H CA -0.299 55.705 56.048 -0.074 0.000 1.193 298 H CB 0.667 30.386 29.762 -0.071 0.000 1.485 298 H HN 0.684 nan 8.280 nan 0.000 0.521 299 R N 0.714 121.232 120.500 0.029 0.000 2.716 299 R HA 0.385 4.729 4.340 0.007 0.000 0.271 299 R C -2.174 174.093 176.300 -0.055 0.000 1.028 299 R CA -0.727 55.365 56.100 -0.013 0.000 0.883 299 R CB 1.313 31.609 30.300 -0.007 0.000 1.250 299 R HN 0.013 nan 8.270 nan 0.000 0.465 300 L N 0.553 121.745 121.223 -0.052 0.000 2.371 300 L HA 0.617 4.961 4.340 0.007 0.000 0.262 300 L C -0.417 176.420 176.870 -0.054 0.000 1.006 300 L CA -1.513 53.288 54.840 -0.066 0.000 0.818 300 L CB 2.567 44.584 42.059 -0.070 0.000 1.354 300 L HN 0.321 nan 8.230 nan 0.000 0.415 301 V N 2.304 122.187 119.914 -0.051 0.000 2.432 301 V HA 0.241 4.365 4.120 0.007 0.000 0.275 301 V C 0.133 176.208 176.094 -0.030 0.000 1.043 301 V CA -0.698 61.583 62.300 -0.032 0.000 0.925 301 V CB 1.465 33.282 31.823 -0.010 0.000 0.985 301 V HN 0.389 nan 8.190 nan 0.000 0.466 302 V N 6.584 126.500 119.914 0.003 0.000 2.488 302 V HA 0.413 4.537 4.120 0.007 0.000 0.277 302 V C 0.255 176.404 176.094 0.091 0.000 1.046 302 V CA -0.071 62.267 62.300 0.063 0.000 0.986 302 V CB 1.153 33.086 31.823 0.182 0.000 0.989 302 V HN 0.781 nan 8.190 nan 0.000 0.475 303 V N 1.618 121.595 119.914 0.105 0.000 3.126 303 V HA 0.833 4.957 4.120 0.007 0.000 0.314 303 V C -0.441 175.803 176.094 0.250 0.000 1.138 303 V CA -0.896 61.489 62.300 0.142 0.000 1.034 303 V CB 2.159 34.038 31.823 0.093 0.000 1.075 303 V HN 0.778 nan 8.190 nan 0.000 0.442 304 D N 0.664 121.178 120.400 0.190 0.000 2.539 304 D HA 0.197 4.841 4.640 0.007 0.000 0.280 304 D C 1.023 177.427 176.300 0.173 0.000 1.208 304 D CA 0.193 54.287 54.000 0.157 0.000 1.088 304 D CB 0.308 41.162 40.800 0.091 0.000 1.149 304 D HN 0.733 nan 8.370 nan 0.000 0.596 305 E N -0.597 119.648 120.200 0.076 0.000 2.472 305 E HA -0.202 4.152 4.350 0.007 0.000 0.200 305 E C 0.337 176.986 176.600 0.082 0.000 1.046 305 E CA 0.698 57.130 56.400 0.054 0.000 0.871 305 E CB -0.476 29.220 29.700 -0.007 0.000 0.806 305 E HN 0.412 nan 8.360 nan 0.000 0.533 306 N N 1.059 119.810 118.700 0.084 0.000 2.204 306 N HA 0.003 4.747 4.740 0.007 0.000 0.219 306 N C -0.674 174.887 175.510 0.084 0.000 1.151 306 N CA 0.121 53.214 53.050 0.072 0.000 0.867 306 N CB 0.236 38.753 38.487 0.050 0.000 1.043 306 N HN -0.047 nan 8.380 nan 0.000 0.516 307 D N -0.689 119.779 120.400 0.113 0.000 2.945 307 D HA -0.150 4.494 4.640 0.007 0.000 0.225 307 D C -0.728 175.619 176.300 0.078 0.000 1.158 307 D CA 0.452 54.512 54.000 0.101 0.000 0.805 307 D CB -1.427 39.431 40.800 0.097 0.000 1.098 307 D HN 0.062 nan 8.370 nan 0.000 0.426 308 V N 0.729 120.688 119.914 0.076 0.000 2.567 308 V HA 0.224 4.348 4.120 0.007 0.000 0.289 308 V C 1.136 177.271 176.094 0.068 0.000 1.049 308 V CA -0.790 61.546 62.300 0.060 0.000 0.969 308 V CB 2.070 33.924 31.823 0.051 0.000 0.995 308 V HN -0.051 nan 8.190 nan 0.000 0.471 309 V N 5.517 125.464 119.914 0.055 0.000 2.540 309 V HA 0.048 4.172 4.120 0.007 0.000 0.297 309 V C 1.037 177.178 176.094 0.078 0.000 1.024 309 V CA 0.504 62.839 62.300 0.058 0.000 1.105 309 V CB 0.402 32.248 31.823 0.039 0.000 0.938 309 V HN 0.918 nan 8.190 nan 0.000 0.482 310 K N 2.929 123.394 120.400 0.108 0.000 2.350 310 K HA 0.435 4.759 4.320 0.007 0.000 0.196 310 K C 0.752 177.476 176.600 0.208 0.000 1.084 310 K CA 0.635 57.021 56.287 0.166 0.000 0.967 310 K CB 1.014 33.636 32.500 0.204 0.000 0.950 310 K HN 0.871 nan 8.250 nan 0.000 0.512 311 G N 0.482 109.337 108.800 0.091 0.000 2.428 311 G HA2 0.464 4.428 3.960 0.007 0.000 0.304 311 G HA3 0.464 4.428 3.960 0.007 0.000 0.304 311 G C -1.895 172.904 174.900 -0.169 0.000 1.303 311 G CA -0.833 44.176 45.100 -0.150 0.000 0.825 311 G HN -0.035 nan 8.290 nan 0.000 0.484 312 I N -0.216 120.177 120.570 -0.295 0.000 2.686 312 I HA 0.529 4.703 4.170 0.007 0.000 0.295 312 I C -0.814 175.186 176.117 -0.195 0.000 1.114 312 I CA -1.122 60.077 61.300 -0.169 0.000 1.038 312 I CB 2.597 40.536 38.000 -0.101 0.000 1.238 312 I HN 0.258 nan 8.210 nan 0.000 0.420 313 V N 4.319 124.172 119.914 -0.101 0.000 2.407 313 V HA 0.466 4.590 4.120 0.007 0.000 0.291 313 V C 0.014 176.088 176.094 -0.035 0.000 1.018 313 V CA -0.389 61.875 62.300 -0.060 0.000 0.842 313 V CB 1.663 33.474 31.823 -0.020 0.000 0.996 313 V HN 0.883 nan 8.190 nan 0.000 0.426 314 S N 4.881 120.566 115.700 -0.024 0.000 2.739 314 S HA 0.641 5.115 4.470 0.007 0.000 0.306 314 S C 0.900 175.495 174.600 -0.008 0.000 1.115 314 S CA -0.879 57.315 58.200 -0.010 0.000 0.985 314 S CB 1.505 64.702 63.200 -0.006 0.000 1.133 314 S HN 0.424 nan 8.310 nan 0.000 0.541 315 L N 0.951 122.159 121.223 -0.024 0.000 2.079 315 L HA -0.090 4.254 4.340 0.007 0.000 0.210 315 L C 2.764 179.622 176.870 -0.021 0.000 1.081 315 L CA 1.360 56.175 54.840 -0.042 0.000 0.752 315 L CB -1.023 40.965 42.059 -0.119 0.000 0.896 315 L HN 0.718 nan 8.230 nan 0.000 0.433 316 S N -0.228 115.460 115.700 -0.020 0.000 2.382 316 S HA -0.177 4.297 4.470 0.007 0.000 0.228 316 S C 1.545 176.152 174.600 0.013 0.000 1.027 316 S CA 1.355 59.550 58.200 -0.008 0.000 0.991 316 S CB -0.319 62.875 63.200 -0.009 0.000 0.823 316 S HN 0.464 nan 8.310 nan 0.000 0.469 317 D N 1.463 121.872 120.400 0.015 0.000 2.123 317 D HA -0.051 4.593 4.640 0.007 0.000 0.196 317 D C 1.849 178.192 176.300 0.071 0.000 0.992 317 D CA 0.935 54.957 54.000 0.036 0.000 0.833 317 D CB -0.304 40.509 40.800 0.022 0.000 0.954 317 D HN 0.379 nan 8.370 nan 0.000 0.455 318 I N 0.652 121.266 120.570 0.073 0.000 2.252 318 I HA -0.200 3.974 4.170 0.007 0.000 0.245 318 I C 2.465 178.651 176.117 0.116 0.000 1.102 318 I CA 0.546 61.925 61.300 0.131 0.000 1.385 318 I CB -0.136 37.931 38.000 0.113 0.000 1.064 318 I HN -0.049 nan 8.210 nan 0.000 0.414 319 L N 0.039 121.297 121.223 0.058 0.000 2.083 319 L HA -0.245 4.100 4.340 0.007 0.000 0.209 319 L C 2.631 179.523 176.870 0.037 0.000 1.083 319 L CA 1.432 56.294 54.840 0.037 0.000 0.752 319 L CB -0.702 41.365 42.059 0.013 0.000 0.899 319 L HN 0.326 nan 8.230 nan 0.000 0.433 320 Q N -0.229 119.600 119.800 0.047 0.000 2.096 320 Q HA -0.226 4.118 4.340 0.007 0.000 0.204 320 Q C 2.390 178.436 176.000 0.075 0.000 0.982 320 Q CA 1.793 57.625 55.803 0.050 0.000 0.850 320 Q CB -0.217 28.551 28.738 0.050 0.000 0.901 320 Q HN 0.587 nan 8.270 nan 0.000 0.422 321 A N 0.365 123.262 122.820 0.129 0.000 1.968 321 A HA -0.074 4.250 4.320 0.007 0.000 0.217 321 A C 1.962 179.643 177.584 0.163 0.000 1.169 321 A CA 0.664 52.832 52.037 0.219 0.000 0.638 321 A CB -0.410 18.808 19.000 0.364 0.000 0.812 321 A HN 0.283 nan 8.150 nan 0.000 0.446 322 L N 0.074 121.277 121.223 -0.033 0.000 2.265 322 L HA -0.142 4.202 4.340 0.007 0.000 0.215 322 L C 2.485 179.295 176.870 -0.100 0.000 1.117 322 L CA 1.298 55.960 54.840 -0.297 0.000 0.782 322 L CB -0.276 41.647 42.059 -0.227 0.000 0.914 322 L HN 0.487 nan 8.230 nan 0.000 0.441 323 V N -3.530 116.373 119.914 -0.019 0.000 2.685 323 V HA 0.402 4.526 4.120 0.007 0.000 0.244 323 V C 0.630 176.733 176.094 0.016 0.000 1.054 323 V CA 0.788 63.086 62.300 -0.003 0.000 1.076 323 V CB -0.074 31.747 31.823 -0.003 0.000 0.725 323 V HN 0.141 nan 8.190 nan 0.000 0.467 324 L N 0.000 121.244 121.223 0.035 0.000 2.949 324 L HA 0.000 4.344 4.340 0.007 0.000 0.249 324 L CA 0.000 nan 54.840 nan 0.000 0.813 324 L CB 0.000 nan 42.059 nan 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502