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 3kjn_1_A DATA FIRST_RESID 223 DATA SEQUENCE DKVYQMKSKP RGYCLIINNH NFAKAREKVP KLHSIRDRNG THLDAGALTT DATA SEQUENCE TFEELHFEIK PHDDCTVEQI YEILKIYQLM DHSNMDCFIC CILSHGDKGI DATA SEQUENCE IYGTDGQEAP IYELTSQFTG LKCPSLAGKP KVFFIQACQG DNYQKGIPVE DATA SEQUENCE TD 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 223 D HA 0.000 nan 4.640 nan 0.000 0.175 223 D C 0.000 176.281 176.300 -0.031 0.000 2.045 223 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 223 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 224 K N 0.640 121.008 120.400 -0.053 0.000 2.270 224 K HA 0.609 4.929 4.320 -0.000 0.000 0.276 224 K C -0.458 176.075 176.600 -0.112 0.000 1.023 224 K CA -0.454 55.783 56.287 -0.083 0.000 0.955 224 K CB 1.139 33.574 32.500 -0.109 0.000 0.975 224 K HN 0.097 nan 8.250 nan 0.000 0.471 225 V N 3.529 123.384 119.914 -0.099 0.000 2.709 225 V HA 0.188 4.308 4.120 -0.000 0.000 0.308 225 V C -0.900 175.160 176.094 -0.057 0.000 1.062 225 V CA -1.128 61.133 62.300 -0.066 0.000 0.901 225 V CB 1.033 32.863 31.823 0.011 0.000 1.003 225 V HN 0.566 nan 8.190 nan 0.000 0.425 226 Y N 2.081 122.406 120.300 0.041 0.000 2.610 226 Y HA 0.083 4.636 4.550 0.004 0.000 0.332 226 Y C 1.020 176.944 175.900 0.040 0.000 1.201 226 Y CA 0.425 58.552 58.100 0.044 0.000 1.465 226 Y CB 0.302 38.795 38.460 0.056 0.000 1.283 226 Y HN 0.675 nan 8.280 nan 0.000 0.563 227 Q N 3.042 122.962 119.800 0.199 0.000 2.286 227 Q HA 0.142 4.482 4.340 -0.000 0.000 0.290 227 Q C -0.759 175.308 176.000 0.112 0.000 1.049 227 Q CA 0.105 55.979 55.803 0.118 0.000 0.923 227 Q CB 0.254 29.044 28.738 0.087 0.000 1.183 227 Q HN 0.720 nan 8.270 nan 0.000 0.383 228 M N 4.795 124.440 119.600 0.075 0.000 2.769 228 M HA 0.246 4.726 4.480 -0.000 0.000 0.309 228 M C -1.417 174.889 176.300 0.009 0.000 1.427 228 M CA 0.248 55.579 55.300 0.051 0.000 0.657 228 M CB 0.661 33.318 32.600 0.096 0.000 1.947 228 M HN 0.696 nan 8.290 nan 0.000 0.396 229 K N -0.946 119.443 120.400 -0.019 0.000 2.502 229 K HA 0.293 4.613 4.320 -0.000 0.000 0.211 229 K C 0.441 176.992 176.600 -0.081 0.000 1.259 229 K CA 0.232 56.493 56.287 -0.044 0.000 0.983 229 K CB 0.921 33.407 32.500 -0.024 0.000 1.054 229 K HN 0.587 nan 8.250 nan 0.000 0.572 230 S N 1.613 117.263 115.700 -0.084 0.000 2.572 230 S HA 0.184 4.654 4.470 -0.000 0.000 0.279 230 S C -0.073 174.439 174.600 -0.147 0.000 1.341 230 S CA -0.243 57.896 58.200 -0.101 0.000 1.043 230 S CB 0.703 63.850 63.200 -0.088 0.000 0.887 230 S HN -0.066 nan 8.310 nan 0.000 0.516 231 K N 3.136 123.457 120.400 -0.133 0.000 2.616 231 K HA 0.415 4.735 4.320 -0.000 0.000 0.241 231 K C -2.462 174.075 176.600 -0.105 0.000 0.961 231 K CA -1.440 54.763 56.287 -0.141 0.000 0.942 231 K CB 1.384 33.793 32.500 -0.152 0.000 1.153 231 K HN 0.671 nan 8.250 nan 0.000 0.452 232 P HA 0.297 nan 4.420 nan 0.000 0.274 232 P C 0.605 177.753 177.300 -0.254 0.000 1.246 232 P CA -0.564 62.441 63.100 -0.159 0.000 0.795 232 P CB 1.193 32.801 31.700 -0.153 0.000 1.006 233 R N -0.017 120.226 120.500 -0.428 0.000 2.115 233 R HA 0.150 4.490 4.340 -0.000 0.000 0.230 233 R C 1.283 177.314 176.300 -0.448 0.000 1.111 233 R CA 1.257 57.007 56.100 -0.583 0.000 0.976 233 R CB -0.880 28.658 30.300 -1.269 0.000 0.870 233 R HN 0.846 nan 8.270 nan 0.000 0.445 234 G N -1.425 107.130 108.800 -0.409 0.000 2.324 234 G HA2 0.157 4.117 3.960 -0.000 0.000 0.293 234 G HA3 0.157 4.117 3.960 -0.000 0.000 0.293 234 G C -1.769 173.125 174.900 -0.011 0.000 1.297 234 G CA -0.969 44.056 45.100 -0.124 0.000 0.853 234 G HN -0.021 nan 8.290 nan 0.000 0.535 235 Y N -0.761 119.739 120.300 0.333 0.000 2.299 235 Y HA 0.535 5.085 4.550 0.000 0.000 0.326 235 Y C 0.899 176.786 175.900 -0.022 0.000 1.164 235 Y CA -0.513 57.717 58.100 0.217 0.000 1.234 235 Y CB 1.709 40.348 38.460 0.299 0.000 1.219 235 Y HN 0.575 nan 8.280 nan 0.000 0.497 236 C N 6.669 125.981 119.300 0.021 0.000 2.301 236 C HA 0.555 5.015 4.460 -0.000 0.000 0.313 236 C C -0.464 174.339 174.990 -0.312 0.000 1.121 236 C CA -1.096 57.704 59.018 -0.363 0.000 1.507 236 C CB -1.851 25.626 27.740 -0.439 0.000 1.975 236 C HN 0.755 nan 8.230 nan 0.000 0.425 237 L N 6.268 127.206 121.223 -0.475 0.000 2.380 237 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 237 L C -0.010 176.718 176.870 -0.236 0.000 1.138 237 L CA 0.193 54.837 54.840 -0.328 0.000 0.832 237 L CB 0.674 42.496 42.059 -0.394 0.000 1.124 237 L HN 0.529 nan 8.230 nan 0.000 0.454 238 I N 4.456 124.977 120.570 -0.082 0.000 2.439 238 I HA 0.352 4.522 4.170 -0.000 0.000 0.283 238 I C -0.397 175.745 176.117 0.041 0.000 1.023 238 I CA -0.298 60.978 61.300 -0.040 0.000 1.100 238 I CB 2.036 40.020 38.000 -0.026 0.000 1.238 238 I HN 0.458 nan 8.210 nan 0.000 0.445 239 I N 6.147 126.737 120.570 0.034 0.000 2.291 239 I HA 0.213 4.382 4.170 -0.000 0.000 0.290 239 I C 0.167 176.322 176.117 0.063 0.000 1.050 239 I CA -0.071 61.269 61.300 0.067 0.000 1.245 239 I CB 0.631 38.658 38.000 0.045 0.000 1.405 239 I HN 0.602 nan 8.210 nan 0.000 0.478 240 N N 6.374 125.118 118.700 0.074 0.000 2.626 240 N HA 0.229 4.969 4.740 -0.000 0.000 0.242 240 N C -1.024 174.539 175.510 0.090 0.000 1.005 240 N CA -0.565 52.532 53.050 0.077 0.000 0.905 240 N CB 0.590 39.119 38.487 0.070 0.000 1.128 240 N HN 0.493 nan 8.380 nan 0.000 0.512 241 N N 2.292 121.056 118.700 0.106 0.000 2.426 241 N HA 0.074 4.814 4.740 -0.000 0.000 0.257 241 N C 0.364 176.008 175.510 0.223 0.000 1.002 241 N CA -0.253 52.848 53.050 0.085 0.000 0.942 241 N CB 1.065 39.595 38.487 0.070 0.000 1.112 241 N HN 0.632 nan 8.380 nan 0.000 0.499 242 H N 1.929 121.038 119.070 0.065 0.000 2.373 242 H HA 0.162 4.718 4.556 -0.000 0.000 0.290 242 H C -0.391 175.061 175.328 0.207 0.000 0.989 242 H CA 0.211 56.353 56.048 0.157 0.000 1.250 242 H CB 0.714 30.531 29.762 0.092 0.000 1.477 242 H HN 0.355 nan 8.280 nan 0.000 0.551 243 N N 0.862 119.541 118.700 -0.036 0.000 2.415 243 N HA 0.014 4.754 4.740 -0.000 0.000 0.246 243 N C -1.110 174.270 175.510 -0.216 0.000 1.078 243 N CA -0.183 52.828 53.050 -0.065 0.000 0.942 243 N CB -0.212 38.307 38.487 0.054 0.000 1.140 243 N HN 0.118 nan 8.380 nan 0.000 0.501 244 F N 2.102 122.017 119.950 -0.059 0.000 2.750 244 F HA 0.370 4.897 4.527 -0.000 0.000 0.297 244 F C 1.737 177.517 175.800 -0.034 0.000 1.138 244 F CA -0.384 57.600 58.000 -0.026 0.000 1.346 244 F CB -0.060 38.938 39.000 -0.002 0.000 0.965 244 F HN 0.617 nan 8.300 nan 0.000 0.514 245 A N 0.447 123.305 122.820 0.064 0.000 1.892 245 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 245 A C 2.391 179.993 177.584 0.030 0.000 1.188 245 A CA 1.750 53.812 52.037 0.042 0.000 0.631 245 A CB -0.335 18.680 19.000 0.026 0.000 0.822 245 A HN 0.355 nan 8.150 nan 0.000 0.447 246 K N -0.482 119.922 120.400 0.006 0.000 2.032 246 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 246 K C 2.368 178.980 176.600 0.021 0.000 1.048 246 K CA 1.197 57.487 56.287 0.005 0.000 0.927 246 K CB -0.388 32.101 32.500 -0.017 0.000 0.712 246 K HN 0.458 nan 8.250 nan 0.000 0.441 247 A N 1.740 124.585 122.820 0.042 0.000 1.883 247 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 247 A C 2.084 179.675 177.584 0.013 0.000 1.186 247 A CA 1.497 53.560 52.037 0.043 0.000 0.624 247 A CB -0.481 18.583 19.000 0.105 0.000 0.822 247 A HN 0.227 nan 8.150 nan 0.000 0.444 248 R N -0.317 120.197 120.500 0.024 0.000 2.096 248 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 248 R C 1.969 178.286 176.300 0.029 0.000 1.127 248 R CA 1.471 57.579 56.100 0.013 0.000 0.968 248 R CB -0.234 30.078 30.300 0.020 0.000 0.861 248 R HN 0.695 nan 8.270 nan 0.000 0.440 249 E N 0.456 120.672 120.200 0.027 0.000 2.170 249 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 249 E C 1.485 178.100 176.600 0.024 0.000 0.981 249 E CA 0.952 57.368 56.400 0.026 0.000 0.830 249 E CB 0.063 29.775 29.700 0.021 0.000 0.775 249 E HN 0.320 nan 8.360 nan 0.000 0.470 250 K N 0.597 121.011 120.400 0.023 0.000 2.244 250 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 250 K C 0.539 177.154 176.600 0.026 0.000 1.052 250 K CA 0.205 56.506 56.287 0.023 0.000 0.980 250 K CB 0.824 33.338 32.500 0.024 0.000 0.838 250 K HN -0.149 nan 8.250 nan 0.000 0.481 251 V N 3.552 123.479 119.914 0.021 0.000 2.318 251 V HA 0.115 4.235 4.120 -0.000 0.000 0.271 251 V C -1.918 174.193 176.094 0.028 0.000 1.030 251 V CA -1.526 60.787 62.300 0.020 0.000 0.844 251 V CB 1.180 33.005 31.823 0.003 0.000 1.015 251 V HN 0.021 nan 8.190 nan 0.000 0.460 252 P HA -0.231 nan 4.420 nan 0.000 0.216 252 P C 1.558 178.937 177.300 0.132 0.000 1.157 252 P CA 1.488 64.629 63.100 0.070 0.000 0.880 252 P CB 0.144 31.871 31.700 0.045 0.000 0.791 253 K N -0.280 120.168 120.400 0.080 0.000 2.365 253 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 253 K C 1.210 177.769 176.600 -0.068 0.000 1.045 253 K CA 1.025 57.354 56.287 0.071 0.000 0.962 253 K CB -0.620 31.899 32.500 0.032 0.000 0.759 253 K HN 0.176 nan 8.250 nan 0.000 0.469 254 L N 2.144 123.298 121.223 -0.115 0.000 2.791 254 L HA 0.191 4.531 4.340 -0.000 0.000 0.239 254 L C 1.190 177.915 176.870 -0.241 0.000 1.203 254 L CA -0.380 54.302 54.840 -0.263 0.000 1.002 254 L CB -0.537 41.356 42.059 -0.277 0.000 1.295 254 L HN 0.324 nan 8.230 nan 0.000 0.504 255 H N -2.057 116.967 119.070 -0.077 0.000 2.431 255 H HA -0.117 4.439 4.556 0.000 0.000 0.297 255 H C 1.434 176.727 175.328 -0.059 0.000 1.115 255 H CA 1.539 57.555 56.048 -0.053 0.000 1.277 255 H CB -0.362 29.378 29.762 -0.038 0.000 1.372 255 H HN 0.156 nan 8.280 nan 0.000 0.516 256 S N 0.094 115.493 115.700 -0.502 0.000 2.664 256 S HA 0.233 4.703 4.470 -0.000 0.000 0.245 256 S C 0.354 174.785 174.600 -0.282 0.000 1.019 256 S CA -0.579 57.457 58.200 -0.272 0.000 0.996 256 S CB -0.052 63.008 63.200 -0.232 0.000 0.878 256 S HN 0.381 nan 8.310 nan 0.000 0.493 257 I N 2.903 123.274 120.570 -0.331 0.000 2.710 257 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 257 I C 0.142 176.097 176.117 -0.269 0.000 1.181 257 I CA -0.060 60.987 61.300 -0.421 0.000 1.430 257 I CB 0.433 38.117 38.000 -0.527 0.000 1.367 257 I HN 0.113 nan 8.210 nan 0.000 0.577 258 R N 5.350 125.695 120.500 -0.258 0.000 2.536 258 R HA 0.278 4.618 4.340 -0.000 0.000 0.279 258 R C -0.808 175.517 176.300 0.042 0.000 1.001 258 R CA -0.901 55.162 56.100 -0.062 0.000 1.027 258 R CB 0.684 30.966 30.300 -0.030 0.000 1.096 258 R HN 0.558 nan 8.270 nan 0.000 0.502 259 D N 1.643 122.051 120.400 0.014 0.000 2.443 259 D HA 0.002 4.642 4.640 -0.000 0.000 0.239 259 D C 0.132 176.363 176.300 -0.116 0.000 1.136 259 D CA 0.445 54.387 54.000 -0.096 0.000 0.879 259 D CB 0.675 41.313 40.800 -0.271 0.000 1.195 259 D HN 0.181 nan 8.370 nan 0.000 0.443 260 R N 2.345 122.749 120.500 -0.160 0.000 4.390 260 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 260 R C -0.245 176.180 176.300 0.209 0.000 1.674 260 R CA -0.612 55.476 56.100 -0.020 0.000 1.526 260 R CB -0.250 30.009 30.300 -0.068 0.000 1.418 260 R HN 0.233 nan 8.270 nan 0.000 0.790 261 N N 0.803 119.628 118.700 0.209 0.000 2.412 261 N HA -0.036 4.704 4.740 -0.000 0.000 0.258 261 N C 1.332 176.958 175.510 0.194 0.000 1.236 261 N CA 1.302 54.534 53.050 0.303 0.000 0.882 261 N CB 1.068 39.680 38.487 0.209 0.000 1.066 261 N HN 0.699 nan 8.380 nan 0.000 0.465 262 G N 0.847 109.774 108.800 0.213 0.000 2.195 262 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 262 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 262 G C 1.072 175.929 174.900 -0.072 0.000 0.984 262 G CA 0.712 45.828 45.100 0.026 0.000 0.633 262 G HN 0.618 nan 8.290 nan 0.000 0.525 263 T N 1.034 115.642 114.554 0.089 0.000 2.849 263 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 263 T C 2.238 176.946 174.700 0.015 0.000 1.066 263 T CA 2.246 64.379 62.100 0.056 0.000 1.130 263 T CB -0.509 68.437 68.868 0.131 0.000 0.864 263 T HN 0.856 nan 8.240 nan 0.000 0.481 264 H N 0.596 119.670 119.070 0.007 0.000 2.457 264 H HA -0.000 4.556 4.556 -0.000 0.000 0.297 264 H C 2.179 177.498 175.328 -0.015 0.000 1.092 264 H CA 1.091 57.130 56.048 -0.015 0.000 1.309 264 H CB -0.845 28.891 29.762 -0.044 0.000 1.382 264 H HN 0.413 nan 8.280 nan 0.000 0.535 265 L N 0.582 121.460 121.223 -0.576 0.000 2.141 265 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 265 L C 2.168 178.942 176.870 -0.160 0.000 1.094 265 L CA 1.242 55.869 54.840 -0.354 0.000 0.763 265 L CB -0.286 41.558 42.059 -0.358 0.000 0.908 265 L HN 0.143 nan 8.230 nan 0.000 0.437 266 D N 0.296 120.623 120.400 -0.122 0.000 2.097 266 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 266 D C 2.279 178.554 176.300 -0.043 0.000 0.984 266 D CA 1.448 55.406 54.000 -0.071 0.000 0.826 266 D CB -0.061 40.710 40.800 -0.048 0.000 0.973 266 D HN 0.249 nan 8.370 nan 0.000 0.460 267 A N 0.701 123.510 122.820 -0.019 0.000 1.883 267 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 267 A C 2.365 179.951 177.584 0.002 0.000 1.186 267 A CA 2.300 54.340 52.037 0.006 0.000 0.624 267 A CB -1.192 17.828 19.000 0.033 0.000 0.822 267 A HN 0.313 nan 8.150 nan 0.000 0.444 268 G N -0.677 108.121 108.800 -0.004 0.000 2.421 268 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 268 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 268 G C 1.776 176.660 174.900 -0.026 0.000 1.171 268 G CA 1.538 46.634 45.100 -0.005 0.000 0.775 268 G HN 0.832 nan 8.290 nan 0.000 0.543 269 A N 0.611 123.401 122.820 -0.050 0.000 1.908 269 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 269 A C 2.454 179.993 177.584 -0.074 0.000 1.181 269 A CA 1.398 53.392 52.037 -0.072 0.000 0.627 269 A CB -0.465 18.480 19.000 -0.090 0.000 0.818 269 A HN 0.356 nan 8.150 nan 0.000 0.445 270 L N -0.811 120.390 121.223 -0.036 0.000 2.083 270 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 270 L C 2.809 179.737 176.870 0.096 0.000 1.083 270 L CA 1.724 56.590 54.840 0.043 0.000 0.752 270 L CB -0.825 41.277 42.059 0.072 0.000 0.899 270 L HN 0.362 nan 8.230 nan 0.000 0.433 271 T N -1.319 113.261 114.554 0.045 0.000 2.674 271 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 271 T C 1.913 176.630 174.700 0.029 0.000 1.039 271 T CA 1.932 64.062 62.100 0.051 0.000 1.150 271 T CB -0.301 68.584 68.868 0.027 0.000 0.864 271 T HN 0.315 nan 8.240 nan 0.000 0.427 272 T N 1.898 116.443 114.554 -0.015 0.000 2.635 272 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 272 T C 2.272 176.921 174.700 -0.084 0.000 1.040 272 T CA 1.883 63.956 62.100 -0.043 0.000 1.156 272 T CB -0.767 68.066 68.868 -0.058 0.000 0.863 272 T HN 0.413 nan 8.240 nan 0.000 0.430 273 T N 1.318 115.782 114.554 -0.149 0.000 2.708 273 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 273 T C 1.576 176.069 174.700 -0.346 0.000 1.037 273 T CA 1.135 63.050 62.100 -0.309 0.000 1.146 273 T CB -0.453 68.120 68.868 -0.493 0.000 0.865 273 T HN 0.292 nan 8.240 nan 0.000 0.435 274 F N 1.353 121.260 119.950 -0.073 0.000 2.512 274 F HA 0.162 4.689 4.527 -0.001 0.000 0.296 274 F C 2.396 178.245 175.800 0.081 0.000 1.110 274 F CA 0.245 58.229 58.000 -0.027 0.000 1.446 274 F CB -0.349 38.552 39.000 -0.166 0.000 1.092 274 F HN 0.206 nan 8.300 nan 0.000 0.554 275 E N 0.155 120.447 120.200 0.153 0.000 2.072 275 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 275 E C 2.027 178.599 176.600 -0.046 0.000 0.985 275 E CA 1.217 57.666 56.400 0.082 0.000 0.801 275 E CB -0.219 29.509 29.700 0.046 0.000 0.750 275 E HN 0.466 nan 8.360 nan 0.000 0.452 276 E N 0.648 120.789 120.200 -0.098 0.000 2.118 276 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 276 E C 1.560 177.945 176.600 -0.358 0.000 0.992 276 E CA 0.768 57.045 56.400 -0.204 0.000 0.804 276 E CB 0.072 29.680 29.700 -0.152 0.000 0.741 276 E HN 0.198 nan 8.360 nan 0.000 0.458 277 L N -0.037 121.094 121.223 -0.155 0.000 2.629 277 L HA 0.081 4.421 4.340 -0.000 0.000 0.230 277 L C -0.131 176.805 176.870 0.111 0.000 1.151 277 L CA -0.015 54.826 54.840 0.001 0.000 0.924 277 L CB -0.127 42.077 42.059 0.242 0.000 1.137 277 L HN 0.286 nan 8.230 nan 0.000 0.457 278 H N -3.030 116.126 119.070 0.144 0.000 2.999 278 H HA -0.125 4.431 4.556 -0.000 0.000 0.262 278 H C -0.234 175.024 175.328 -0.116 0.000 1.240 278 H CA 0.304 56.349 56.048 -0.004 0.000 1.115 278 H CB -2.182 27.529 29.762 -0.084 0.000 1.274 278 H HN 0.172 nan 8.280 nan 0.000 0.358 279 F N 1.206 121.224 119.950 0.113 0.000 2.377 279 F HA 0.294 4.820 4.527 -0.001 0.000 0.328 279 F C 1.158 176.986 175.800 0.046 0.000 1.094 279 F CA -0.393 57.644 58.000 0.062 0.000 1.093 279 F CB 1.035 40.067 39.000 0.053 0.000 1.214 279 F HN 0.036 nan 8.300 nan 0.000 0.518 280 E N 3.275 123.585 120.200 0.183 0.000 2.089 280 E HA 0.258 4.608 4.350 -0.000 0.000 0.284 280 E C -0.943 175.786 176.600 0.215 0.000 1.023 280 E CA -0.601 55.897 56.400 0.164 0.000 0.819 280 E CB 0.433 30.203 29.700 0.118 0.000 1.076 280 E HN 0.296 nan 8.360 nan 0.000 0.396 281 I N 4.756 125.420 120.570 0.156 0.000 2.395 281 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 281 I C 0.132 176.300 176.117 0.085 0.000 1.023 281 I CA -0.355 61.004 61.300 0.098 0.000 1.350 281 I CB 0.875 38.917 38.000 0.070 0.000 1.409 281 I HN 0.439 nan 8.210 nan 0.000 0.507 282 K N 7.392 127.816 120.400 0.039 0.000 2.592 282 K HA 0.391 4.711 4.320 -0.000 0.000 0.212 282 K C -2.609 173.955 176.600 -0.058 0.000 1.013 282 K CA -1.541 54.756 56.287 0.016 0.000 1.034 282 K CB 1.780 34.323 32.500 0.073 0.000 1.292 282 K HN 0.307 nan 8.250 nan 0.000 0.521 283 P HA 0.257 nan 4.420 nan 0.000 0.284 283 P C -0.780 176.309 177.300 -0.352 0.000 1.253 283 P CA -0.167 62.855 63.100 -0.130 0.000 0.800 283 P CB 1.129 32.782 31.700 -0.079 0.000 0.961 284 H N 1.358 120.434 119.070 0.010 0.000 2.924 284 H HA 0.288 4.844 4.556 -0.000 0.000 0.333 284 H C -0.774 174.562 175.328 0.013 0.000 0.979 284 H CA -0.402 55.657 56.048 0.019 0.000 1.326 284 H CB 1.669 31.447 29.762 0.027 0.000 1.600 284 H HN 0.379 nan 8.280 nan 0.000 0.520 285 D N 2.699 123.154 120.400 0.091 0.000 2.175 285 D HA 0.101 4.741 4.640 -0.000 0.000 0.248 285 D C -0.078 176.250 176.300 0.046 0.000 1.047 285 D CA -0.076 53.960 54.000 0.060 0.000 0.883 285 D CB 1.147 41.965 40.800 0.031 0.000 1.180 285 D HN 0.466 nan 8.370 nan 0.000 0.438 286 D N 0.626 121.038 120.400 0.020 0.000 3.133 286 D HA -0.161 4.479 4.640 -0.000 0.000 0.239 286 D C -0.690 175.580 176.300 -0.051 0.000 1.136 286 D CA 0.475 54.448 54.000 -0.044 0.000 0.898 286 D CB -1.162 39.620 40.800 -0.030 0.000 0.959 286 D HN 0.249 nan 8.370 nan 0.000 0.415 287 C N 1.201 120.468 119.300 -0.055 0.000 2.329 287 C HA 0.619 5.079 4.460 -0.000 0.000 0.329 287 C C 1.389 176.332 174.990 -0.078 0.000 1.275 287 C CA -0.639 58.353 59.018 -0.044 0.000 1.726 287 C CB 1.046 28.774 27.740 -0.021 0.000 2.291 287 C HN 0.595 nan 8.230 nan 0.000 0.514 288 T N 0.156 114.672 114.554 -0.064 0.000 2.726 288 T HA 0.240 4.590 4.350 -0.000 0.000 0.294 288 T C 1.247 175.905 174.700 -0.071 0.000 1.013 288 T CA -0.435 61.632 62.100 -0.055 0.000 0.996 288 T CB 0.490 69.340 68.868 -0.030 0.000 1.016 288 T HN 0.366 nan 8.240 nan 0.000 0.529 289 V N 1.852 121.722 119.914 -0.074 0.000 2.295 289 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 289 V C 3.444 179.406 176.094 -0.220 0.000 1.049 289 V CA 2.660 64.841 62.300 -0.198 0.000 1.024 289 V CB -1.803 29.932 31.823 -0.146 0.000 0.648 289 V HN 1.086 nan 8.190 nan 0.000 0.447 290 E N -0.496 119.685 120.200 -0.031 0.000 2.085 290 E HA -0.349 4.001 4.350 -0.000 0.000 0.194 290 E C 1.972 178.600 176.600 0.046 0.000 0.994 290 E CA 1.866 58.309 56.400 0.073 0.000 0.801 290 E CB -0.672 29.073 29.700 0.074 0.000 0.743 290 E HN 0.801 nan 8.360 nan 0.000 0.453 291 Q N -0.649 119.149 119.800 -0.004 0.000 2.079 291 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 291 Q C 2.474 178.458 176.000 -0.027 0.000 0.974 291 Q CA 1.376 57.175 55.803 -0.006 0.000 0.840 291 Q CB -0.201 28.530 28.738 -0.012 0.000 0.898 291 Q HN 0.649 nan 8.270 nan 0.000 0.430 292 I N -0.290 120.234 120.570 -0.077 0.000 2.163 292 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 292 I C 1.818 177.942 176.117 0.011 0.000 1.085 292 I CA 1.242 62.491 61.300 -0.085 0.000 1.347 292 I CB -0.300 37.597 38.000 -0.172 0.000 1.044 292 I HN 0.219 nan 8.210 nan 0.000 0.408 293 Y N 0.800 121.121 120.300 0.035 0.000 2.224 293 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 293 Y C 2.601 178.513 175.900 0.019 0.000 1.146 293 Y CA 1.241 59.359 58.100 0.030 0.000 1.182 293 Y CB -0.845 37.624 38.460 0.015 0.000 0.983 293 Y HN 0.268 nan 8.280 nan 0.000 0.524 294 E N 0.355 120.650 120.200 0.159 0.000 2.058 294 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 294 E C 2.112 178.752 176.600 0.066 0.000 0.997 294 E CA 1.554 58.002 56.400 0.082 0.000 0.801 294 E CB -0.325 29.404 29.700 0.049 0.000 0.746 294 E HN 0.462 nan 8.360 nan 0.000 0.450 295 I N 0.941 121.540 120.570 0.047 0.000 2.179 295 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 295 I C 2.442 178.703 176.117 0.239 0.000 1.088 295 I CA 0.884 62.210 61.300 0.044 0.000 1.357 295 I CB -0.189 37.705 38.000 -0.178 0.000 1.051 295 I HN 0.202 nan 8.210 nan 0.000 0.409 296 L N 0.418 121.794 121.223 0.256 0.000 2.093 296 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 296 L C 2.584 179.573 176.870 0.199 0.000 1.085 296 L CA 1.068 56.146 54.840 0.396 0.000 0.755 296 L CB -0.599 41.707 42.059 0.412 0.000 0.904 296 L HN 0.203 nan 8.230 nan 0.000 0.435 297 K N 1.323 121.775 120.400 0.086 0.000 2.057 297 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 297 K C 1.824 178.409 176.600 -0.025 0.000 1.049 297 K CA 1.530 57.804 56.287 -0.022 0.000 0.931 297 K CB -0.406 32.084 32.500 -0.018 0.000 0.714 297 K HN 0.170 nan 8.250 nan 0.000 0.440 298 I N -0.225 120.344 120.570 -0.003 0.000 2.163 298 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 298 I C 1.750 177.740 176.117 -0.212 0.000 1.085 298 I CA 1.575 62.800 61.300 -0.125 0.000 1.347 298 I CB -0.298 37.598 38.000 -0.173 0.000 1.044 298 I HN 0.159 nan 8.210 nan 0.000 0.408 299 Y N 0.206 120.554 120.300 0.080 0.000 2.314 299 Y HA -0.209 4.341 4.550 -0.000 0.000 0.293 299 Y C 2.701 178.746 175.900 0.241 0.000 1.129 299 Y CA 1.226 59.430 58.100 0.173 0.000 1.201 299 Y CB -0.393 38.250 38.460 0.305 0.000 0.999 299 Y HN 0.221 nan 8.280 nan 0.000 0.541 300 Q N 0.494 120.352 119.800 0.096 0.000 2.135 300 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 300 Q C 1.576 177.545 176.000 -0.052 0.000 0.981 300 Q CA 1.576 57.256 55.803 -0.204 0.000 0.856 300 Q CB -0.223 28.231 28.738 -0.474 0.000 0.902 300 Q HN 0.529 nan 8.270 nan 0.000 0.425 301 L N 0.092 121.287 121.223 -0.046 0.000 2.558 301 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 301 L C 0.900 177.751 176.870 -0.032 0.000 1.128 301 L CA -0.345 54.468 54.840 -0.045 0.000 0.868 301 L CB 0.103 42.120 42.059 -0.070 0.000 1.006 301 L HN 0.256 nan 8.230 nan 0.000 0.454 302 M N -0.114 119.467 119.600 -0.032 0.000 2.228 302 M HA 0.048 4.528 4.480 -0.000 0.000 0.326 302 M C 0.004 176.287 176.300 -0.029 0.000 1.122 302 M CA -0.089 55.145 55.300 -0.110 0.000 1.161 302 M CB 0.593 33.014 32.600 -0.298 0.000 1.437 302 M HN -0.173 nan 8.290 nan 0.000 0.465 303 D N 0.607 120.971 120.400 -0.059 0.000 2.380 303 D HA 0.084 4.724 4.640 -0.000 0.000 0.230 303 D C 0.102 176.395 176.300 -0.011 0.000 1.154 303 D CA 0.177 54.186 54.000 0.015 0.000 0.859 303 D CB 0.376 41.185 40.800 0.015 0.000 1.045 303 D HN 0.495 nan 8.370 nan 0.000 0.495 304 H N 2.365 121.506 119.070 0.119 0.000 2.519 304 H HA 0.107 4.663 4.556 -0.000 0.000 0.289 304 H C 1.321 176.692 175.328 0.072 0.000 1.040 304 H CA -0.137 55.991 56.048 0.133 0.000 1.165 304 H CB 0.580 30.427 29.762 0.142 0.000 1.462 304 H HN 0.310 nan 8.280 nan 0.000 0.555 305 S N 1.150 116.932 115.700 0.137 0.000 2.383 305 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 305 S C 1.722 176.358 174.600 0.060 0.000 1.030 305 S CA 1.010 59.262 58.200 0.087 0.000 1.002 305 S CB 0.025 63.260 63.200 0.058 0.000 0.829 305 S HN 0.557 nan 8.310 nan 0.000 0.467 306 N N 0.375 119.100 118.700 0.041 0.000 2.336 306 N HA 0.153 4.892 4.740 -0.000 0.000 0.189 306 N C -0.292 175.213 175.510 -0.009 0.000 1.113 306 N CA 0.383 53.438 53.050 0.009 0.000 0.858 306 N CB 0.094 38.577 38.487 -0.008 0.000 0.970 306 N HN 0.344 nan 8.380 nan 0.000 0.471 307 M N 0.095 119.709 119.600 0.023 0.000 2.478 307 M HA 0.235 4.715 4.480 -0.000 0.000 0.327 307 M C 0.507 176.828 176.300 0.034 0.000 1.187 307 M CA -0.335 54.971 55.300 0.009 0.000 1.022 307 M CB 1.162 33.809 32.600 0.079 0.000 1.629 307 M HN -0.207 nan 8.290 nan 0.000 0.461 308 D N 0.059 120.458 120.400 -0.001 0.000 2.379 308 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 308 D C -0.130 176.193 176.300 0.038 0.000 1.065 308 D CA 0.442 54.453 54.000 0.019 0.000 0.848 308 D CB 0.836 41.636 40.800 -0.001 0.000 0.949 308 D HN 0.538 nan 8.370 nan 0.000 0.509 309 C N -0.117 119.228 119.300 0.076 0.000 3.285 309 C HA 0.653 5.113 4.460 -0.000 0.000 0.325 309 C C -2.079 173.072 174.990 0.268 0.000 1.304 309 C CA -0.978 58.126 59.018 0.143 0.000 1.319 309 C CB 0.969 28.853 27.740 0.240 0.000 1.640 309 C HN 0.080 nan 8.230 nan 0.000 0.477 310 F N 4.078 124.022 119.950 -0.010 0.000 2.561 310 F HA 0.843 5.369 4.527 -0.001 0.000 0.313 310 F C -1.085 174.518 175.800 -0.328 0.000 1.126 310 F CA -0.845 57.091 58.000 -0.107 0.000 0.918 310 F CB 1.084 39.940 39.000 -0.240 0.000 1.199 310 F HN 0.524 nan 8.300 nan 0.000 0.444 311 I N 5.875 125.737 120.570 -1.179 0.000 2.509 311 I HA 0.417 4.587 4.170 -0.000 0.000 0.293 311 I C -1.248 173.919 176.117 -1.584 0.000 1.020 311 I CA -0.901 59.639 61.300 -1.267 0.000 1.088 311 I CB 1.938 39.240 38.000 -1.162 0.000 1.267 311 I HN 0.691 nan 8.210 nan 0.000 0.430 312 C N 6.437 124.866 119.300 -1.451 0.000 2.397 312 C HA 0.645 5.105 4.460 -0.000 0.000 0.325 312 C C -0.316 174.321 174.990 -0.590 0.000 1.201 312 C CA -0.406 57.952 59.018 -1.099 0.000 1.377 312 C CB -0.288 26.651 27.740 -1.335 0.000 2.038 312 C HN 0.903 nan 8.230 nan 0.000 0.457 313 C N 6.614 125.721 119.300 -0.321 0.000 2.303 313 C HA 0.626 5.086 4.460 -0.000 0.000 0.326 313 C C -0.115 174.860 174.990 -0.025 0.000 1.285 313 C CA -0.521 58.446 59.018 -0.085 0.000 1.675 313 C CB -0.356 27.350 27.740 -0.057 0.000 2.289 313 C HN 0.787 nan 8.230 nan 0.000 0.512 314 I N 4.135 124.733 120.570 0.047 0.000 2.389 314 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 314 I C -0.657 175.502 176.117 0.069 0.000 0.999 314 I CA -0.231 61.107 61.300 0.064 0.000 1.129 314 I CB 1.056 39.110 38.000 0.091 0.000 1.288 314 I HN 0.450 nan 8.210 nan 0.000 0.444 315 L N 6.112 127.373 121.223 0.065 0.000 2.318 315 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 315 L C -0.114 176.808 176.870 0.086 0.000 1.008 315 L CA -0.064 54.812 54.840 0.060 0.000 0.846 315 L CB 1.301 43.389 42.059 0.049 0.000 1.220 315 L HN 0.589 nan 8.230 nan 0.000 0.423 316 S N 0.146 115.893 115.700 0.078 0.000 2.661 316 S HA 0.478 4.948 4.470 -0.000 0.000 0.268 316 S C -1.026 173.583 174.600 0.014 0.000 1.162 316 S CA -0.710 57.571 58.200 0.135 0.000 0.817 316 S CB 1.204 64.552 63.200 0.247 0.000 1.141 316 S HN 0.565 nan 8.310 nan 0.000 0.477 317 H N 0.075 119.204 119.070 0.100 0.000 2.603 317 H HA 0.593 5.149 4.556 -0.000 0.000 0.370 317 H C 0.659 176.104 175.328 0.194 0.000 1.225 317 H CA 0.792 56.858 56.048 0.030 0.000 1.410 317 H CB 0.872 30.510 29.762 -0.207 0.000 1.495 317 H HN 0.854 nan 8.280 nan 0.000 0.602 318 G N -0.054 108.932 108.800 0.310 0.000 2.606 318 G HA2 0.334 4.294 3.960 -0.000 0.000 0.300 318 G HA3 0.334 4.294 3.960 -0.000 0.000 0.300 318 G C -1.344 173.575 174.900 0.032 0.000 1.360 318 G CA -0.319 44.817 45.100 0.061 0.000 0.783 318 G HN 0.551 nan 8.290 nan 0.000 0.484 319 D N -1.078 119.250 120.400 -0.120 0.000 2.825 319 D HA 0.292 4.932 4.640 -0.000 0.000 0.327 319 D C -0.665 175.590 176.300 -0.074 0.000 1.277 319 D CA -0.622 53.341 54.000 -0.061 0.000 0.950 319 D CB 1.461 42.233 40.800 -0.048 0.000 1.438 319 D HN 0.304 nan 8.370 nan 0.000 0.526 320 K N 0.396 120.767 120.400 -0.049 0.000 2.405 320 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 320 K C 0.853 177.426 176.600 -0.045 0.000 1.099 320 K CA 1.177 57.442 56.287 -0.037 0.000 1.120 320 K CB -0.236 32.248 32.500 -0.027 0.000 0.877 320 K HN 0.625 nan 8.250 nan 0.000 0.472 321 G N 2.517 111.297 108.800 -0.034 0.000 2.189 321 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 321 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 321 G C 0.059 174.939 174.900 -0.034 0.000 0.975 321 G CA 0.756 45.842 45.100 -0.024 0.000 0.644 321 G HN 0.674 nan 8.290 nan 0.000 0.537 322 I N -1.765 118.759 120.570 -0.077 0.000 3.074 322 I HA 0.900 5.070 4.170 -0.000 0.000 0.310 322 I C -0.284 175.743 176.117 -0.150 0.000 1.153 322 I CA -2.365 58.863 61.300 -0.119 0.000 0.993 322 I CB 1.779 39.662 38.000 -0.195 0.000 1.237 322 I HN 0.415 nan 8.210 nan 0.000 0.443 323 I N 0.518 121.008 120.570 -0.133 0.000 2.740 323 I HA 0.625 4.795 4.170 -0.000 0.000 0.303 323 I C -1.508 174.539 176.117 -0.116 0.000 1.044 323 I CA -0.671 60.576 61.300 -0.088 0.000 1.064 323 I CB 1.591 39.604 38.000 0.021 0.000 1.249 323 I HN 0.520 nan 8.210 nan 0.000 0.433 324 Y N 2.621 123.000 120.300 0.132 0.000 2.323 324 Y HA 0.683 5.233 4.550 0.000 0.000 0.331 324 Y C 1.097 177.115 175.900 0.196 0.000 1.092 324 Y CA -0.139 58.068 58.100 0.177 0.000 1.150 324 Y CB 1.588 40.206 38.460 0.262 0.000 1.200 324 Y HN 0.900 nan 8.280 nan 0.000 0.472 325 G N 0.422 109.385 108.800 0.272 0.000 2.636 325 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 325 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 325 G C 0.896 175.843 174.900 0.078 0.000 1.216 325 G CA -0.026 45.142 45.100 0.113 0.000 0.854 325 G HN 0.767 nan 8.290 nan 0.000 0.572 326 T N -1.612 112.802 114.554 -0.233 0.000 2.929 326 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 326 T C 1.488 176.063 174.700 -0.208 0.000 1.085 326 T CA 1.697 63.436 62.100 -0.601 0.000 1.125 326 T CB -0.151 68.396 68.868 -0.535 0.000 0.874 326 T HN 0.586 nan 8.240 nan 0.000 0.494 327 D N 1.072 121.438 120.400 -0.057 0.000 2.349 327 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 327 D C 1.686 178.024 176.300 0.064 0.000 1.029 327 D CA 0.615 54.619 54.000 0.007 0.000 0.879 327 D CB -0.835 39.971 40.800 0.009 0.000 0.906 327 D HN 0.611 nan 8.370 nan 0.000 0.528 328 G N -0.129 108.748 108.800 0.128 0.000 2.179 328 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 328 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 328 G C 0.191 175.234 174.900 0.239 0.000 0.977 328 G CA -0.037 45.133 45.100 0.117 0.000 0.641 328 G HN 0.358 nan 8.290 nan 0.000 0.533 329 Q N 0.575 120.501 119.800 0.210 0.000 2.368 329 Q HA 0.458 4.798 4.340 -0.000 0.000 0.237 329 Q C 0.403 176.539 176.000 0.226 0.000 0.987 329 Q CA 0.191 56.107 55.803 0.188 0.000 0.896 329 Q CB 0.707 29.510 28.738 0.107 0.000 1.241 329 Q HN 0.686 nan 8.270 nan 0.000 0.485 330 E N 0.130 120.408 120.200 0.129 0.000 2.179 330 E HA 0.594 4.943 4.350 -0.000 0.000 0.275 330 E C -1.121 175.483 176.600 0.008 0.000 0.945 330 E CA -0.666 55.736 56.400 0.003 0.000 0.792 330 E CB 1.633 31.308 29.700 -0.042 0.000 1.125 330 E HN 0.538 nan 8.360 nan 0.000 0.397 331 A N 4.513 127.307 122.820 -0.042 0.000 2.323 331 A HA 0.476 4.796 4.320 -0.000 0.000 0.305 331 A C -2.519 175.082 177.584 0.028 0.000 1.275 331 A CA -1.792 50.245 52.037 0.000 0.000 0.804 331 A CB 0.518 19.422 19.000 -0.159 0.000 1.152 331 A HN 0.317 nan 8.150 nan 0.000 0.487 332 P HA 0.114 nan 4.420 nan 0.000 0.264 332 P C 0.914 178.265 177.300 0.085 0.000 1.193 332 P CA 0.004 63.147 63.100 0.072 0.000 0.763 332 P CB 0.487 32.249 31.700 0.103 0.000 0.810 333 I N 2.191 122.791 120.570 0.050 0.000 2.264 333 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 333 I C 2.041 178.165 176.117 0.010 0.000 1.111 333 I CA 1.679 62.993 61.300 0.024 0.000 1.382 333 I CB -0.533 37.472 38.000 0.008 0.000 1.060 333 I HN 0.409 nan 8.210 nan 0.000 0.418 334 Y N 1.879 122.149 120.300 -0.051 0.000 2.274 334 Y HA -0.238 4.312 4.550 -0.001 0.000 0.290 334 Y C 2.395 178.272 175.900 -0.038 0.000 1.145 334 Y CA 1.463 59.525 58.100 -0.064 0.000 1.203 334 Y CB -0.046 38.386 38.460 -0.047 0.000 0.984 334 Y HN 0.140 nan 8.280 nan 0.000 0.533 335 E N 0.101 120.324 120.200 0.038 0.000 2.274 335 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 335 E C 2.097 178.716 176.600 0.032 0.000 0.996 335 E CA 0.949 57.357 56.400 0.012 0.000 0.840 335 E CB -0.137 29.651 29.700 0.148 0.000 0.772 335 E HN 0.561 nan 8.360 nan 0.000 0.491 336 L N 0.336 121.586 121.223 0.045 0.000 2.130 336 L HA -0.067 4.273 4.340 -0.000 0.000 0.200 336 L C 2.719 179.570 176.870 -0.032 0.000 1.075 336 L CA 1.558 56.467 54.840 0.114 0.000 0.768 336 L CB -0.994 41.146 42.059 0.134 0.000 0.933 336 L HN 0.116 nan 8.230 nan 0.000 0.451 337 T N -2.561 111.740 114.554 -0.420 0.000 2.788 337 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 337 T C 1.940 176.450 174.700 -0.317 0.000 1.044 337 T CA 1.331 62.993 62.100 -0.730 0.000 1.139 337 T CB -0.630 67.743 68.868 -0.826 0.000 0.867 337 T HN 0.384 nan 8.240 nan 0.000 0.454 338 S N 1.057 116.461 115.700 -0.492 0.000 2.555 338 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 338 S C 1.872 176.304 174.600 -0.280 0.000 0.978 338 S CA 0.069 57.967 58.200 -0.503 0.000 0.934 338 S CB -0.489 62.121 63.200 -0.982 0.000 0.766 338 S HN 0.399 nan 8.310 nan 0.000 0.533 339 Q N 0.180 119.843 119.800 -0.229 0.000 2.436 339 Q HA 0.169 4.509 4.340 -0.000 0.000 0.209 339 Q C 0.121 175.728 176.000 -0.655 0.000 0.965 339 Q CA 0.745 56.299 55.803 -0.415 0.000 0.910 339 Q CB -0.437 28.012 28.738 -0.481 0.000 0.980 339 Q HN 0.788 nan 8.270 nan 0.000 0.491 340 F N 0.439 120.351 119.950 -0.063 0.000 2.735 340 F HA 0.126 4.652 4.527 -0.000 0.000 0.304 340 F C 0.915 176.678 175.800 -0.063 0.000 1.119 340 F CA -0.631 57.329 58.000 -0.066 0.000 1.280 340 F CB 0.105 39.114 39.000 0.015 0.000 0.994 340 F HN -0.202 nan 8.300 nan 0.000 0.520 341 T N -2.376 112.185 114.554 0.011 0.000 2.795 341 T HA 0.194 4.544 4.350 -0.000 0.000 0.314 341 T C 1.738 176.440 174.700 0.003 0.000 1.069 341 T CA 0.070 62.173 62.100 0.005 0.000 1.071 341 T CB 1.121 69.974 68.868 -0.026 0.000 0.988 341 T HN 0.300 nan 8.240 nan 0.000 0.543 342 G N 0.161 108.970 108.800 0.015 0.000 2.442 342 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.219 342 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.219 342 G C 1.414 176.313 174.900 -0.002 0.000 1.141 342 G CA 0.778 45.887 45.100 0.014 0.000 0.763 342 G HN 0.713 nan 8.290 nan 0.000 0.554 343 L N -0.408 120.809 121.223 -0.010 0.000 2.109 343 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 343 L C 2.857 179.703 176.870 -0.040 0.000 1.086 343 L CA 1.064 55.893 54.840 -0.019 0.000 0.760 343 L CB -0.168 41.881 42.059 -0.018 0.000 0.910 343 L HN 0.166 nan 8.230 nan 0.000 0.437 344 K N -1.318 119.043 120.400 -0.065 0.000 2.314 344 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 344 K C 0.494 177.024 176.600 -0.116 0.000 1.045 344 K CA 0.346 56.569 56.287 -0.107 0.000 0.988 344 K CB 0.343 32.746 32.500 -0.161 0.000 0.783 344 K HN 0.204 nan 8.250 nan 0.000 0.484 345 C N 2.110 121.361 119.300 -0.083 0.000 3.328 345 C HA 0.351 4.811 4.460 -0.000 0.000 0.230 345 C C -2.141 172.843 174.990 -0.010 0.000 1.232 345 C CA -1.964 57.022 59.018 -0.054 0.000 1.431 345 C CB 0.133 27.828 27.740 -0.076 0.000 1.818 345 C HN 0.156 nan 8.230 nan 0.000 0.484 346 P HA -0.124 nan 4.420 nan 0.000 0.219 346 P C 1.613 178.935 177.300 0.037 0.000 1.146 346 P CA 1.649 64.760 63.100 0.018 0.000 0.808 346 P CB 0.086 31.795 31.700 0.015 0.000 0.779 347 S N -1.525 114.211 115.700 0.061 0.000 2.555 347 S HA 0.004 4.474 4.470 -0.000 0.000 0.230 347 S C 1.484 176.137 174.600 0.089 0.000 0.978 347 S CA 0.605 58.863 58.200 0.095 0.000 0.934 347 S CB -1.177 62.114 63.200 0.152 0.000 0.766 347 S HN 0.124 nan 8.310 nan 0.000 0.533 348 L N 1.035 122.273 121.223 0.024 0.000 2.640 348 L HA 0.427 4.767 4.340 -0.000 0.000 0.230 348 L C 1.117 178.000 176.870 0.022 0.000 1.123 348 L CA -0.252 54.583 54.840 -0.007 0.000 0.900 348 L CB -0.236 41.755 42.059 -0.113 0.000 1.146 348 L HN 0.315 nan 8.230 nan 0.000 0.484 349 A N 0.277 123.117 122.820 0.034 0.000 2.548 349 A HA 0.374 4.694 4.320 -0.000 0.000 0.247 349 A C 1.463 179.084 177.584 0.062 0.000 1.067 349 A CA 0.844 52.908 52.037 0.044 0.000 0.757 349 A CB -0.283 18.741 19.000 0.039 0.000 0.996 349 A HN 0.603 nan 8.150 nan 0.000 0.504 350 G N 1.944 110.791 108.800 0.080 0.000 2.179 350 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 350 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 350 G C 0.184 175.178 174.900 0.156 0.000 0.977 350 G CA 0.842 46.017 45.100 0.125 0.000 0.641 350 G HN 0.874 nan 8.290 nan 0.000 0.533 351 K N 1.089 121.527 120.400 0.063 0.000 2.203 351 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 351 K C -2.644 173.848 176.600 -0.180 0.000 0.944 351 K CA -2.168 54.102 56.287 -0.029 0.000 0.829 351 K CB 2.209 34.715 32.500 0.010 0.000 1.125 351 K HN -0.026 nan 8.250 nan 0.000 0.430 352 P HA 0.069 nan 4.420 nan 0.000 0.271 352 P C -1.286 175.921 177.300 -0.156 0.000 1.220 352 P CA -0.128 62.702 63.100 -0.450 0.000 0.768 352 P CB 0.458 31.783 31.700 -0.625 0.000 0.848 353 K N 1.991 122.343 120.400 -0.080 0.000 2.450 353 K HA 0.479 4.799 4.320 -0.000 0.000 0.257 353 K C -1.028 175.552 176.600 -0.033 0.000 0.953 353 K CA -0.783 55.516 56.287 0.020 0.000 0.844 353 K CB 1.703 34.308 32.500 0.175 0.000 1.103 353 K HN 0.147 nan 8.250 nan 0.000 0.429 354 V N 4.384 124.138 119.914 -0.267 0.000 2.409 354 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 354 V C -0.954 174.733 176.094 -0.679 0.000 1.020 354 V CA -0.800 61.245 62.300 -0.426 0.000 0.848 354 V CB 0.654 32.155 31.823 -0.536 0.000 0.990 354 V HN 0.548 nan 8.190 nan 0.000 0.430 355 F N 4.544 124.140 119.950 -0.591 0.000 2.467 355 F HA 0.686 5.213 4.527 -0.001 0.000 0.336 355 F C -0.435 175.031 175.800 -0.557 0.000 1.123 355 F CA -0.713 57.002 58.000 -0.475 0.000 0.964 355 F CB 1.690 40.546 39.000 -0.240 0.000 1.136 355 F HN 0.297 nan 8.300 nan 0.000 0.447 356 F N 4.777 124.712 119.950 -0.025 0.000 2.426 356 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 356 F C -0.369 175.443 175.800 0.021 0.000 1.124 356 F CA -1.025 56.970 58.000 -0.007 0.000 1.008 356 F CB 1.165 40.135 39.000 -0.050 0.000 1.139 356 F HN 0.091 nan 8.300 nan 0.000 0.452 357 I N 3.601 124.297 120.570 0.210 0.000 2.390 357 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 357 I C -0.436 175.747 176.117 0.111 0.000 1.016 357 I CA -0.797 60.586 61.300 0.137 0.000 1.151 357 I CB 1.297 39.359 38.000 0.103 0.000 1.293 357 I HN 0.481 nan 8.210 nan 0.000 0.458 358 Q N 6.046 125.899 119.800 0.089 0.000 2.430 358 Q HA 0.759 5.099 4.340 -0.000 0.000 0.245 358 Q C -1.237 174.792 176.000 0.048 0.000 1.021 358 Q CA -0.298 55.539 55.803 0.058 0.000 0.867 358 Q CB 1.161 29.922 28.738 0.037 0.000 1.210 358 Q HN 0.780 nan 8.270 nan 0.000 0.487 359 A N 2.327 125.175 122.820 0.048 0.000 2.597 359 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 359 A C -0.825 176.789 177.584 0.051 0.000 1.057 359 A CA -0.759 51.309 52.037 0.052 0.000 0.674 359 A CB 0.496 19.534 19.000 0.064 0.000 1.278 359 A HN 0.692 nan 8.150 nan 0.000 0.416 360 C N 0.633 119.971 119.300 0.065 0.000 2.700 360 C HA 0.406 4.866 4.460 -0.000 0.000 0.397 360 C C 0.904 175.910 174.990 0.027 0.000 1.301 360 C CA 0.094 59.138 59.018 0.044 0.000 2.219 360 C CB 0.295 28.061 27.740 0.044 0.000 2.699 360 C HN 0.738 nan 8.230 nan 0.000 0.669 361 Q N 0.939 120.743 119.800 0.008 0.000 2.155 361 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 361 Q C 0.328 176.317 176.000 -0.017 0.000 0.857 361 Q CA 0.233 56.032 55.803 -0.006 0.000 1.116 361 Q CB 0.900 29.637 28.738 -0.001 0.000 1.209 361 Q HN 1.118 nan 8.270 nan 0.000 0.460 362 G N 1.192 109.980 108.800 -0.021 0.000 2.368 362 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.302 362 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.302 362 G C -0.984 173.872 174.900 -0.073 0.000 1.329 362 G CA -0.196 44.881 45.100 -0.038 0.000 0.935 362 G HN 0.102 nan 8.290 nan 0.000 0.590 363 D N -1.006 119.330 120.400 -0.107 0.000 2.395 363 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 363 D C 0.307 176.420 176.300 -0.312 0.000 1.110 363 D CA -0.282 53.603 54.000 -0.191 0.000 0.835 363 D CB -0.253 40.455 40.800 -0.153 0.000 0.965 363 D HN 0.354 nan 8.370 nan 0.000 0.505 364 N N 0.141 118.710 118.700 -0.219 0.000 2.514 364 N HA 0.163 4.903 4.740 -0.000 0.000 0.277 364 N C -1.065 174.315 175.510 -0.217 0.000 1.126 364 N CA -0.418 52.509 53.050 -0.205 0.000 0.978 364 N CB 0.494 38.936 38.487 -0.076 0.000 1.106 364 N HN -0.007 nan 8.380 nan 0.000 0.461 365 Y N 1.197 121.499 120.300 0.004 0.000 2.486 365 Y HA 0.099 4.649 4.550 -0.000 0.000 0.348 365 Y C 0.603 176.506 175.900 0.004 0.000 1.000 365 Y CA -0.559 57.543 58.100 0.004 0.000 1.253 365 Y CB 0.189 38.650 38.460 0.002 0.000 1.140 365 Y HN 0.464 nan 8.280 nan 0.000 0.526 366 Q N 3.627 123.510 119.800 0.138 0.000 2.263 366 Q HA 0.055 4.395 4.340 -0.000 0.000 0.289 366 Q C -0.660 175.390 176.000 0.083 0.000 1.061 366 Q CA 0.231 56.084 55.803 0.084 0.000 0.927 366 Q CB 0.450 29.225 28.738 0.061 0.000 1.154 366 Q HN 0.520 nan 8.270 nan 0.000 0.378 367 K N 2.284 122.721 120.400 0.061 0.000 2.168 367 K HA 0.476 4.796 4.320 -0.000 0.000 0.258 367 K C 0.096 176.715 176.600 0.031 0.000 1.010 367 K CA -0.051 56.263 56.287 0.045 0.000 0.929 367 K CB 0.860 33.383 32.500 0.037 0.000 0.998 367 K HN 0.800 nan 8.250 nan 0.000 0.479 368 G N 1.145 109.957 108.800 0.021 0.000 2.437 368 G HA2 0.605 4.565 3.960 -0.000 0.000 0.319 368 G HA3 0.605 4.565 3.960 -0.000 0.000 0.319 368 G C -0.507 174.400 174.900 0.011 0.000 1.158 368 G CA -0.807 44.302 45.100 0.014 0.000 0.899 368 G HN 0.653 nan 8.290 nan 0.000 0.502 369 I N -0.647 119.929 120.570 0.010 0.000 2.582 369 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 369 I C -2.259 173.862 176.117 0.006 0.000 1.066 369 I CA -2.432 58.872 61.300 0.008 0.000 1.053 369 I CB 2.356 40.362 38.000 0.009 0.000 1.241 369 I HN 0.278 nan 8.210 nan 0.000 0.421 370 P HA 0.396 nan 4.420 nan 0.000 0.281 370 P C -0.577 176.725 177.300 0.003 0.000 1.252 370 P CA -0.139 62.963 63.100 0.003 0.000 0.778 370 P CB 1.675 33.376 31.700 0.002 0.000 0.895 371 V N -2.338 117.578 119.914 0.003 0.000 3.130 371 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 371 V C -0.064 176.031 176.094 0.002 0.000 1.158 371 V CA -1.176 61.126 62.300 0.003 0.000 1.029 371 V CB 0.838 32.663 31.823 0.004 0.000 1.057 371 V HN 0.657 nan 8.190 nan 0.000 0.436 372 E N 0.139 120.341 120.200 0.002 0.000 2.392 372 E HA 0.475 4.824 4.350 -0.000 0.000 0.264 372 E C 0.318 176.919 176.600 0.001 0.000 1.024 372 E CA 0.045 56.446 56.400 0.001 0.000 0.903 372 E CB 0.153 29.853 29.700 0.002 0.000 0.963 372 E HN 0.980 nan 8.360 nan 0.000 0.432 373 T N 4.017 118.571 114.554 0.000 0.000 2.888 373 T HA 0.174 4.524 4.350 -0.000 0.000 0.301 373 T C 0.066 174.766 174.700 0.000 0.000 1.001 373 T CA -0.394 61.706 62.100 -0.000 0.000 1.147 373 T CB 0.355 69.223 68.868 -0.001 0.000 0.931 373 T HN 0.603 nan 8.240 nan 0.000 0.541 374 D N 0.000 120.400 120.400 0.000 0.000 6.856 374 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 374 D CA 0.000 54.000 54.000 0.001 0.000 0.868 374 D CB 0.000 40.800 40.800 0.001 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683