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 3ih6_1_B DATA FIRST_RESID 255 DATA SEQUENCE SNAYTVEPVX XXXXXXXXXX XXXTPLVAAX YHLPAAGSPD FVGLDLAATI DATA SEQUENCE LADTPSSRLY HALVPTKLAS GVFGFTXDQL DPGLAXFGAQ LQPGXDQDKA DATA SEQUENCE LQTLTATLES LSSKPFSQEE LERARSKWLT AWQQTYADPE KVGVALSEAI DATA SEQUENCE ASGDWRLFFL QRDRVREAKL DDVQRAAVAY LVRSNRTEGR YIPT 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 255 S HA 0.000 nan 4.470 nan 0.000 0.327 255 S C 0.000 174.681 174.600 0.135 0.000 1.055 255 S CA 0.000 58.268 58.200 0.114 0.000 1.107 255 S CB 0.000 63.273 63.200 0.121 0.000 0.593 256 N N 0.484 119.260 118.700 0.126 0.000 2.430 256 N HA 0.690 5.429 4.740 -0.001 0.000 0.290 256 N C -1.341 174.189 175.510 0.032 0.000 1.063 256 N CA -0.383 52.798 53.050 0.219 0.000 0.883 256 N CB 2.083 40.773 38.487 0.339 0.000 1.465 256 N HN 1.076 nan 8.380 nan 0.000 0.493 257 A N 1.973 124.638 122.820 -0.259 0.000 2.398 257 A HA 0.664 4.984 4.320 -0.001 0.000 0.301 257 A C -1.997 175.493 177.584 -0.156 0.000 1.041 257 A CA -0.507 51.448 52.037 -0.136 0.000 0.711 257 A CB 1.533 20.467 19.000 -0.111 0.000 1.240 257 A HN 0.600 nan 8.150 nan 0.000 0.420 258 Y N 1.258 121.558 120.300 0.001 0.000 2.301 258 Y HA 0.505 5.055 4.550 -0.001 0.000 0.325 258 Y C -0.525 175.453 175.900 0.131 0.000 1.103 258 Y CA -0.164 58.010 58.100 0.124 0.000 1.182 258 Y CB 2.078 40.657 38.460 0.199 0.000 1.139 258 Y HN 0.599 nan 8.280 nan 0.000 0.443 259 T N 5.368 120.081 114.554 0.265 0.000 2.791 259 T HA 0.519 4.869 4.350 -0.001 0.000 0.288 259 T C -1.291 173.627 174.700 0.363 0.000 0.999 259 T CA -0.534 61.729 62.100 0.272 0.000 0.952 259 T CB 1.275 70.247 68.868 0.173 0.000 0.938 259 T HN 0.393 nan 8.240 nan 0.000 0.444 260 V N 4.177 124.304 119.914 0.356 0.000 2.628 260 V HA 0.524 4.643 4.120 -0.001 0.000 0.306 260 V C 0.039 176.326 176.094 0.321 0.000 1.045 260 V CA -1.130 61.370 62.300 0.334 0.000 0.905 260 V CB 1.604 33.613 31.823 0.310 0.000 0.997 260 V HN 0.995 nan 8.190 nan 0.000 0.436 261 E N 7.083 127.459 120.200 0.292 0.000 2.418 261 E HA 0.185 4.535 4.350 -0.001 0.000 0.261 261 E C -1.842 174.863 176.600 0.174 0.000 1.070 261 E CA -0.954 55.611 56.400 0.274 0.000 0.931 261 E CB 0.525 30.322 29.700 0.161 0.000 0.954 261 E HN 0.520 nan 8.360 nan 0.000 0.439 262 P HA -0.123 nan 4.420 nan 0.000 0.215 262 P C 0.358 177.706 177.300 0.081 0.000 1.153 262 P CA 0.807 63.966 63.100 0.098 0.000 0.853 262 P CB -0.106 31.644 31.700 0.084 0.000 0.788 279 P HA 0.581 nan 4.420 nan 0.000 0.271 279 P C -1.056 176.335 177.300 0.151 0.000 1.218 279 P CA -0.469 62.650 63.100 0.033 0.000 0.780 279 P CB 0.870 32.566 31.700 -0.006 0.000 0.901 280 L N 2.093 123.440 121.223 0.206 0.000 2.455 280 L HA 0.440 4.780 4.340 -0.001 0.000 0.264 280 L C -0.020 176.979 176.870 0.214 0.000 0.968 280 L CA -0.951 54.043 54.840 0.256 0.000 0.827 280 L CB 2.237 44.514 42.059 0.363 0.000 1.317 280 L HN 0.240 nan 8.230 nan 0.000 0.407 281 V N -0.300 119.716 119.914 0.170 0.000 2.732 281 V HA 1.063 5.183 4.120 -0.001 0.000 0.310 281 V C -0.232 175.945 176.094 0.139 0.000 1.053 281 V CA -0.462 61.914 62.300 0.127 0.000 0.957 281 V CB 1.529 33.389 31.823 0.063 0.000 1.018 281 V HN 0.928 nan 8.190 nan 0.000 0.452 282 A N 2.386 125.286 122.820 0.134 0.000 2.556 282 A HA 1.079 5.399 4.320 -0.001 0.000 0.294 282 A C -0.285 177.360 177.584 0.102 0.000 1.091 282 A CA -0.248 51.875 52.037 0.143 0.000 0.704 282 A CB 1.775 20.927 19.000 0.253 0.000 1.300 282 A HN 2.368 nan 8.150 nan 0.000 0.406 286 H N 3.367 122.579 119.070 0.236 0.000 2.848 286 H HA 0.341 4.897 4.556 -0.001 0.000 0.341 286 H C -0.410 174.991 175.328 0.121 0.000 1.060 286 H CA -0.231 55.915 56.048 0.162 0.000 1.444 286 H CB 0.987 30.836 29.762 0.145 0.000 1.446 286 H HN 0.373 nan 8.280 nan 0.000 0.583 287 L N 5.256 126.546 121.223 0.111 0.000 2.421 287 L HA 0.257 4.597 4.340 -0.001 0.000 0.263 287 L C -1.566 175.240 176.870 -0.107 0.000 1.122 287 L CA -1.894 52.921 54.840 -0.042 0.000 0.804 287 L CB 0.507 42.585 42.059 0.032 0.000 1.150 287 L HN 0.537 nan 8.230 nan 0.000 0.457 288 P HA 0.139 nan 4.420 nan 0.000 0.289 288 P C -0.954 176.394 177.300 0.080 0.000 1.299 288 P CA -0.594 62.377 63.100 -0.215 0.000 0.766 288 P CB 0.425 31.875 31.700 -0.417 0.000 1.226 289 A N -0.128 122.727 122.820 0.058 0.000 2.566 289 A HA 0.264 4.584 4.320 -0.001 0.000 0.245 289 A C 1.780 179.313 177.584 -0.085 0.000 1.056 289 A CA 0.463 52.507 52.037 0.012 0.000 0.757 289 A CB -0.868 18.139 19.000 0.010 0.000 0.979 289 A HN 0.599 nan 8.150 nan 0.000 0.508 290 A N 3.213 125.855 122.820 -0.297 0.000 1.940 290 A HA -0.086 4.234 4.320 -0.001 0.000 0.221 290 A C 2.027 179.248 177.584 -0.605 0.000 1.190 290 A CA 2.321 53.848 52.037 -0.850 0.000 0.647 290 A CB -0.894 17.756 19.000 -0.583 0.000 0.821 290 A HN 1.619 nan 8.150 nan 0.000 0.457 291 G N -0.692 107.949 108.800 -0.264 0.000 3.181 291 G HA2 0.338 4.297 3.960 -0.001 0.000 0.219 291 G HA3 0.338 4.297 3.960 -0.001 0.000 0.219 291 G C 0.607 175.462 174.900 -0.075 0.000 1.182 291 G CA 0.746 45.754 45.100 -0.154 0.000 0.791 291 G HN 0.794 nan 8.290 nan 0.000 0.537 292 S N -0.591 115.093 115.700 -0.027 0.000 2.687 292 S HA 0.536 5.005 4.470 -0.001 0.000 0.283 292 S C -1.691 172.940 174.600 0.052 0.000 1.170 292 S CA -1.279 56.939 58.200 0.029 0.000 1.008 292 S CB 2.469 65.708 63.200 0.066 0.000 1.026 292 S HN -0.136 nan 8.310 nan 0.000 0.541 293 P HA -0.053 nan 4.420 nan 0.000 0.216 293 P C 0.595 177.935 177.300 0.066 0.000 1.150 293 P CA 1.131 64.248 63.100 0.029 0.000 0.837 293 P CB -0.052 31.659 31.700 0.019 0.000 0.786 294 D N -1.609 118.859 120.400 0.112 0.000 2.178 294 D HA -0.157 4.483 4.640 -0.001 0.000 0.201 294 D C 1.695 178.042 176.300 0.078 0.000 0.980 294 D CA 0.890 54.975 54.000 0.142 0.000 0.842 294 D CB -0.810 40.155 40.800 0.275 0.000 0.948 294 D HN 0.191 nan 8.370 nan 0.000 0.472 295 F N 1.025 120.940 119.950 -0.058 0.000 2.113 295 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 295 F C 2.196 177.971 175.800 -0.042 0.000 1.103 295 F CA 0.949 58.908 58.000 -0.068 0.000 1.248 295 F CB -0.038 38.931 39.000 -0.051 0.000 0.999 295 F HN -0.236 nan 8.300 nan 0.000 0.475 296 V N 0.385 120.407 119.914 0.179 0.000 2.453 296 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 296 V C 2.736 178.761 176.094 -0.115 0.000 1.048 296 V CA 1.757 64.054 62.300 -0.005 0.000 1.049 296 V CB -1.404 30.355 31.823 -0.106 0.000 0.672 296 V HN 0.567 nan 8.190 nan 0.000 0.457 297 G N 0.026 108.791 108.800 -0.058 0.000 2.574 297 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.220 297 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.220 297 G C 1.562 176.436 174.900 -0.043 0.000 1.173 297 G CA 1.444 46.523 45.100 -0.036 0.000 0.772 297 G HN 0.483 nan 8.290 nan 0.000 0.585 298 L N -0.021 121.162 121.223 -0.066 0.000 2.240 298 L HA 0.030 4.370 4.340 -0.001 0.000 0.211 298 L C 2.517 179.329 176.870 -0.096 0.000 1.106 298 L CA 0.719 55.525 54.840 -0.056 0.000 0.793 298 L CB -0.225 41.776 42.059 -0.096 0.000 0.927 298 L HN 0.156 nan 8.230 nan 0.000 0.446 299 D N 0.476 120.765 120.400 -0.185 0.000 2.092 299 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 299 D C 2.271 178.573 176.300 0.003 0.000 0.994 299 D CA 1.482 55.434 54.000 -0.081 0.000 0.828 299 D CB 0.039 40.838 40.800 -0.002 0.000 0.963 299 D HN 0.224 nan 8.370 nan 0.000 0.450 300 L N 0.486 121.670 121.223 -0.066 0.000 2.046 300 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 300 L C 2.759 179.533 176.870 -0.159 0.000 1.077 300 L CA 1.260 56.042 54.840 -0.098 0.000 0.747 300 L CB -0.524 41.431 42.059 -0.172 0.000 0.896 300 L HN -0.015 nan 8.230 nan 0.000 0.432 301 A N 0.214 122.938 122.820 -0.160 0.000 1.902 301 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 301 A C 2.590 180.157 177.584 -0.028 0.000 1.181 301 A CA 1.735 53.643 52.037 -0.215 0.000 0.623 301 A CB -0.764 18.281 19.000 0.075 0.000 0.818 301 A HN 0.396 nan 8.150 nan 0.000 0.443 302 A N -0.838 122.050 122.820 0.115 0.000 1.917 302 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 302 A C 2.313 179.981 177.584 0.141 0.000 1.182 302 A CA 2.538 54.736 52.037 0.268 0.000 0.633 302 A CB -1.447 17.622 19.000 0.115 0.000 0.819 302 A HN 0.450 nan 8.150 nan 0.000 0.448 303 T N 0.285 114.861 114.554 0.037 0.000 2.684 303 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 303 T C 1.772 176.460 174.700 -0.020 0.000 1.036 303 T CA 1.672 63.776 62.100 0.008 0.000 1.148 303 T CB -0.448 68.427 68.868 0.011 0.000 0.863 303 T HN 0.460 nan 8.240 nan 0.000 0.436 304 I N 0.562 121.073 120.570 -0.097 0.000 2.315 304 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 304 I C 2.133 178.250 176.117 0.000 0.000 1.117 304 I CA 1.106 62.331 61.300 -0.124 0.000 1.404 304 I CB -0.336 37.422 38.000 -0.403 0.000 1.071 304 I HN 0.197 nan 8.210 nan 0.000 0.419 305 L N -0.016 121.235 121.223 0.046 0.000 2.179 305 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 305 L C 2.281 179.195 176.870 0.074 0.000 1.096 305 L CA 1.098 55.976 54.840 0.063 0.000 0.779 305 L CB -0.346 41.700 42.059 -0.021 0.000 0.922 305 L HN 0.237 nan 8.230 nan 0.000 0.443 306 A N -2.097 120.785 122.820 0.103 0.000 2.312 306 A HA 0.073 4.393 4.320 -0.001 0.000 0.215 306 A C 0.202 177.809 177.584 0.039 0.000 1.256 306 A CA -0.203 51.880 52.037 0.078 0.000 0.966 306 A CB 0.228 19.279 19.000 0.084 0.000 1.053 306 A HN 0.201 nan 8.150 nan 0.000 0.510 307 D N 1.585 121.999 120.400 0.023 0.000 2.225 307 D HA 0.465 5.104 4.640 -0.001 0.000 0.248 307 D C 0.340 176.630 176.300 -0.015 0.000 1.096 307 D CA 1.590 55.594 54.000 0.008 0.000 0.863 307 D CB 0.463 41.266 40.800 0.005 0.000 1.156 307 D HN 0.675 nan 8.370 nan 0.000 0.450 308 T N 0.754 115.285 114.554 -0.038 0.000 0.541 308 T HA -0.125 4.225 4.350 -0.001 0.000 0.774 308 T C -2.116 172.423 174.700 -0.267 0.000 0.992 308 T CA -0.344 61.684 62.100 -0.120 0.000 4.077 308 T CB -1.337 67.476 68.868 -0.091 0.000 2.303 308 T HN 0.323 nan 8.240 nan 0.000 0.398 309 P HA 0.155 nan 4.420 nan 0.000 0.230 309 P C 1.427 178.560 177.300 -0.279 0.000 1.158 309 P CA 0.939 63.511 63.100 -0.880 0.000 0.769 309 P CB -0.012 31.215 31.700 -0.789 0.000 0.807 310 S N -0.937 114.672 115.700 -0.152 0.000 2.561 310 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 310 S C 1.064 175.650 174.600 -0.024 0.000 0.977 310 S CA 0.207 58.362 58.200 -0.074 0.000 0.926 310 S CB -0.590 62.566 63.200 -0.073 0.000 0.769 310 S HN 0.303 nan 8.310 nan 0.000 0.533 311 S N 1.030 116.738 115.700 0.013 0.000 2.617 311 S HA 0.316 4.786 4.470 -0.001 0.000 0.259 311 S C 1.194 175.863 174.600 0.115 0.000 1.301 311 S CA -0.692 57.542 58.200 0.056 0.000 0.984 311 S CB 0.582 63.818 63.200 0.059 0.000 0.954 311 S HN 0.099 nan 8.310 nan 0.000 0.572 312 R N 0.302 120.859 120.500 0.094 0.000 2.073 312 R HA 0.161 4.501 4.340 -0.001 0.000 0.229 312 R C 2.151 178.509 176.300 0.098 0.000 1.120 312 R CA 1.203 57.360 56.100 0.094 0.000 0.967 312 R CB -1.640 28.694 30.300 0.056 0.000 0.862 312 R HN 0.717 nan 8.270 nan 0.000 0.436 313 L N -0.891 120.369 121.223 0.062 0.000 2.072 313 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 313 L C 2.416 179.329 176.870 0.072 0.000 1.079 313 L CA 1.071 55.926 54.840 0.026 0.000 0.752 313 L CB -0.597 41.445 42.059 -0.028 0.000 0.906 313 L HN 0.085 nan 8.230 nan 0.000 0.436 314 Y N 0.278 120.589 120.300 0.018 0.000 2.097 314 Y HA -0.396 4.153 4.550 -0.001 0.000 0.282 314 Y C 2.916 178.849 175.900 0.056 0.000 1.152 314 Y CA 2.186 60.306 58.100 0.032 0.000 1.136 314 Y CB -0.228 38.260 38.460 0.048 0.000 0.975 314 Y HN 0.179 nan 8.280 nan 0.000 0.498 315 H N -0.216 119.017 119.070 0.271 0.000 2.390 315 H HA -0.169 4.386 4.556 -0.001 0.000 0.298 315 H C 2.023 177.380 175.328 0.047 0.000 1.106 315 H CA 1.706 57.851 56.048 0.161 0.000 1.297 315 H CB -0.318 29.511 29.762 0.113 0.000 1.375 315 H HN 0.430 nan 8.280 nan 0.000 0.509 316 A N -0.740 122.098 122.820 0.029 0.000 2.067 316 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 316 A C 2.128 179.652 177.584 -0.100 0.000 1.156 316 A CA 1.049 53.053 52.037 -0.054 0.000 0.683 316 A CB -0.052 18.939 19.000 -0.014 0.000 0.808 316 A HN 0.460 nan 8.150 nan 0.000 0.455 317 L N -1.997 119.154 121.223 -0.120 0.000 2.653 317 L HA 0.095 4.435 4.340 -0.001 0.000 0.230 317 L C 2.008 178.760 176.870 -0.196 0.000 1.055 317 L CA 0.210 54.964 54.840 -0.143 0.000 0.880 317 L CB 0.320 42.301 42.059 -0.129 0.000 1.195 317 L HN 0.163 nan 8.230 nan 0.000 0.492 318 V N 0.304 120.030 119.914 -0.312 0.000 2.403 318 V HA 0.024 4.144 4.120 -0.001 0.000 0.239 318 V C -0.599 175.359 176.094 -0.226 0.000 1.041 318 V CA 0.875 62.943 62.300 -0.386 0.000 1.051 318 V CB -1.483 29.793 31.823 -0.911 0.000 0.704 318 V HN 0.213 nan 8.190 nan 0.000 0.472 319 P HA -0.163 nan 4.420 nan 0.000 0.218 319 P C 1.295 178.539 177.300 -0.094 0.000 1.146 319 P CA 2.049 65.095 63.100 -0.089 0.000 0.813 319 P CB -0.365 31.283 31.700 -0.086 0.000 0.778 320 T N -5.177 109.305 114.554 -0.120 0.000 3.163 320 T HA 0.373 4.722 4.350 -0.001 0.000 0.252 320 T C 1.184 175.838 174.700 -0.077 0.000 1.056 320 T CA 0.572 62.616 62.100 -0.094 0.000 0.947 320 T CB -0.701 68.106 68.868 -0.102 0.000 1.016 320 T HN 0.254 nan 8.240 nan 0.000 0.554 321 K N 0.714 121.065 120.400 -0.082 0.000 3.349 321 K HA -0.191 4.129 4.320 -0.001 0.000 0.310 321 K C 1.118 177.683 176.600 -0.058 0.000 1.267 321 K CA 1.459 57.708 56.287 -0.063 0.000 0.920 321 K CB -2.939 29.536 32.500 -0.041 0.000 1.240 321 K HN 0.645 nan 8.250 nan 0.000 0.453 322 L N -1.670 119.511 121.223 -0.070 0.000 2.418 322 L HA 0.445 4.784 4.340 -0.001 0.000 0.218 322 L C 1.261 178.099 176.870 -0.054 0.000 1.125 322 L CA 0.838 55.644 54.840 -0.056 0.000 0.835 322 L CB 0.213 42.236 42.059 -0.060 0.000 0.953 322 L HN 0.818 nan 8.230 nan 0.000 0.454 323 A N -1.447 121.326 122.820 -0.078 0.000 2.594 323 A HA 0.469 4.789 4.320 -0.001 0.000 0.295 323 A C 0.281 177.816 177.584 -0.082 0.000 1.071 323 A CA -0.260 51.736 52.037 -0.067 0.000 0.685 323 A CB 1.559 20.509 19.000 -0.084 0.000 1.285 323 A HN -0.173 nan 8.150 nan 0.000 0.405 324 S N -0.185 115.500 115.700 -0.026 0.000 2.503 324 S HA 0.465 4.934 4.470 -0.001 0.000 0.217 324 S C 0.692 175.303 174.600 0.019 0.000 0.999 324 S CA 1.076 59.275 58.200 -0.002 0.000 0.914 324 S CB -0.070 63.161 63.200 0.051 0.000 0.782 324 S HN 2.135 nan 8.310 nan 0.000 0.520 325 G N 0.016 108.826 108.800 0.018 0.000 2.489 325 G HA2 0.468 4.427 3.960 -0.001 0.000 0.291 325 G HA3 0.468 4.427 3.960 -0.001 0.000 0.291 325 G C -1.382 173.531 174.900 0.022 0.000 1.487 325 G CA -0.048 45.099 45.100 0.079 0.000 0.795 325 G HN 0.853 nan 8.290 nan 0.000 0.513 326 V N -1.449 118.471 119.914 0.011 0.000 3.130 326 V HA 1.003 5.123 4.120 -0.001 0.000 0.310 326 V C -0.903 175.072 176.094 -0.197 0.000 1.158 326 V CA -1.241 60.990 62.300 -0.115 0.000 1.029 326 V CB 1.643 33.430 31.823 -0.061 0.000 1.057 326 V HN 1.850 nan 8.190 nan 0.000 0.436 327 F N -0.414 119.330 119.950 -0.343 0.000 2.668 327 F HA 1.027 5.554 4.527 -0.001 0.000 0.309 327 F C -0.253 175.329 175.800 -0.363 0.000 1.117 327 F CA -0.443 57.252 58.000 -0.508 0.000 0.951 327 F CB 1.611 40.159 39.000 -0.754 0.000 1.323 327 F HN 1.015 nan 8.300 nan 0.000 0.451 328 G N 1.548 110.070 108.800 -0.463 0.000 2.739 328 G HA2 0.633 4.592 3.960 -0.001 0.000 0.292 328 G HA3 0.633 4.592 3.960 -0.001 0.000 0.292 328 G C -2.310 172.108 174.900 -0.803 0.000 1.444 328 G CA -0.753 44.025 45.100 -0.537 0.000 1.144 328 G HN 0.589 nan 8.290 nan 0.000 0.550 329 F N 1.080 120.904 119.950 -0.209 0.000 2.563 329 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 329 F C 0.844 176.530 175.800 -0.189 0.000 1.076 329 F CA -0.756 57.179 58.000 -0.108 0.000 0.921 329 F CB 2.935 41.931 39.000 -0.008 0.000 1.209 329 F HN 0.584 nan 8.300 nan 0.000 0.462 333 Q N 1.047 120.885 119.800 0.063 0.000 2.432 333 Q HA 0.375 4.714 4.340 -0.001 0.000 0.205 333 Q C 1.475 177.483 176.000 0.012 0.000 0.945 333 Q CA 0.505 56.324 55.803 0.027 0.000 0.924 333 Q CB -0.295 28.449 28.738 0.010 0.000 1.016 333 Q HN 0.466 nan 8.270 nan 0.000 0.503 334 L N 1.069 122.300 121.223 0.014 0.000 2.418 334 L HA 0.471 4.811 4.340 -0.001 0.000 0.265 334 L C -0.557 176.307 176.870 -0.009 0.000 1.143 334 L CA -0.717 54.121 54.840 -0.003 0.000 0.809 334 L CB 1.369 43.423 42.059 -0.009 0.000 1.124 334 L HN 0.208 nan 8.230 nan 0.000 0.456 335 D N 2.526 122.913 120.400 -0.022 0.000 2.473 335 D HA 0.336 4.976 4.640 -0.001 0.000 0.253 335 D C -2.150 174.122 176.300 -0.047 0.000 1.233 335 D CA -1.203 52.779 54.000 -0.031 0.000 0.908 335 D CB 1.175 41.969 40.800 -0.011 0.000 1.170 335 D HN 0.249 nan 8.370 nan 0.000 0.558 336 P HA 0.337 nan 4.420 nan 0.000 0.269 336 P C 0.361 177.556 177.300 -0.176 0.000 1.209 336 P CA -0.462 62.506 63.100 -0.220 0.000 0.776 336 P CB 0.734 32.059 31.700 -0.625 0.000 0.876 337 G N 1.623 110.366 108.800 -0.095 0.000 2.442 337 G HA2 0.469 4.428 3.960 -0.001 0.000 0.249 337 G HA3 0.469 4.428 3.960 -0.001 0.000 0.249 337 G C -0.637 174.244 174.900 -0.033 0.000 1.263 337 G CA -0.558 44.541 45.100 -0.002 0.000 0.846 337 G HN 0.472 nan 8.290 nan 0.000 0.555 338 L N 1.194 122.429 121.223 0.019 0.000 2.381 338 L HA 0.682 5.021 4.340 -0.001 0.000 0.268 338 L C 0.544 177.454 176.870 0.067 0.000 0.997 338 L CA -0.944 53.933 54.840 0.061 0.000 0.818 338 L CB 2.135 44.233 42.059 0.066 0.000 1.310 338 L HN 0.679 nan 8.230 nan 0.000 0.416 342 G N 0.230 108.475 108.800 -0.926 0.000 2.489 342 G HA2 0.885 4.845 3.960 -0.001 0.000 0.305 342 G HA3 0.885 4.845 3.960 -0.001 0.000 0.305 342 G C -2.338 171.975 174.900 -0.979 0.000 1.311 342 G CA -0.234 44.202 45.100 -1.107 0.000 0.813 342 G HN 1.296 nan 8.290 nan 0.000 0.480 343 A N -0.336 122.265 122.820 -0.364 0.000 2.517 343 A HA 0.729 5.049 4.320 -0.001 0.000 0.297 343 A C -0.768 176.915 177.584 0.165 0.000 1.050 343 A CA -0.524 51.468 52.037 -0.075 0.000 0.694 343 A CB 1.482 20.433 19.000 -0.081 0.000 1.277 343 A HN 1.040 nan 8.150 nan 0.000 0.400 344 Q N 1.773 121.696 119.800 0.204 0.000 2.257 344 Q HA 0.709 5.049 4.340 -0.001 0.000 0.255 344 Q C -1.106 174.967 176.000 0.122 0.000 0.920 344 Q CA -0.698 55.235 55.803 0.217 0.000 0.927 344 Q CB 1.439 30.346 28.738 0.281 0.000 1.229 344 Q HN 0.455 nan 8.270 nan 0.000 0.433 345 L N 1.651 122.934 121.223 0.101 0.000 2.358 345 L HA 0.488 4.828 4.340 -0.001 0.000 0.268 345 L C 0.490 177.393 176.870 0.055 0.000 1.032 345 L CA -0.118 54.755 54.840 0.055 0.000 0.805 345 L CB 1.122 43.203 42.059 0.037 0.000 1.253 345 L HN 0.843 nan 8.230 nan 0.000 0.452 346 Q N 1.189 121.009 119.800 0.033 0.000 2.260 346 Q HA 0.380 4.720 4.340 -0.001 0.000 0.242 346 Q C -1.755 174.256 176.000 0.018 0.000 0.932 346 Q CA -1.337 54.483 55.803 0.029 0.000 0.891 346 Q CB -0.924 27.826 28.738 0.020 0.000 1.222 346 Q HN 0.614 nan 8.270 nan 0.000 0.453 347 P HA -0.234 nan 4.420 nan 0.000 0.230 347 P C 0.733 178.032 177.300 -0.002 0.000 1.150 347 P CA 2.150 65.253 63.100 0.005 0.000 0.933 347 P CB -0.085 31.618 31.700 0.006 0.000 0.785 351 Q N 0.858 120.657 119.800 -0.002 0.000 2.077 351 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 351 Q C 0.922 176.924 176.000 0.004 0.000 0.989 351 Q CA 2.134 57.940 55.803 0.005 0.000 0.853 351 Q CB 0.152 28.894 28.738 0.007 0.000 0.907 351 Q HN 0.461 nan 8.270 nan 0.000 0.418 352 D N 0.100 120.500 120.400 0.000 0.000 2.126 352 D HA -0.203 4.437 4.640 -0.001 0.000 0.190 352 D C 1.620 177.918 176.300 -0.005 0.000 1.001 352 D CA 1.361 55.361 54.000 -0.001 0.000 0.841 352 D CB -0.103 40.695 40.800 -0.003 0.000 0.949 352 D HN 0.127 nan 8.370 nan 0.000 0.446 353 K N -0.103 120.292 120.400 -0.009 0.000 2.103 353 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 353 K C 2.003 178.592 176.600 -0.017 0.000 1.052 353 K CA 0.973 57.251 56.287 -0.014 0.000 0.945 353 K CB -0.033 32.457 32.500 -0.017 0.000 0.722 353 K HN 0.063 nan 8.250 nan 0.000 0.443 354 A N 1.329 124.140 122.820 -0.016 0.000 1.883 354 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 354 A C 2.019 179.593 177.584 -0.016 0.000 1.186 354 A CA 1.402 53.427 52.037 -0.019 0.000 0.624 354 A CB -0.644 18.349 19.000 -0.012 0.000 0.822 354 A HN 0.358 nan 8.150 nan 0.000 0.444 355 L N -0.582 120.639 121.223 -0.004 0.000 2.056 355 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 355 L C 2.939 179.809 176.870 0.000 0.000 1.078 355 L CA 2.828 57.670 54.840 0.003 0.000 0.749 355 L CB -1.137 40.931 42.059 0.014 0.000 0.901 355 L HN 0.527 nan 8.230 nan 0.000 0.433 356 Q N -1.537 118.261 119.800 -0.004 0.000 2.079 356 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 356 Q C 2.143 178.135 176.000 -0.014 0.000 0.974 356 Q CA 2.378 58.177 55.803 -0.006 0.000 0.840 356 Q CB -1.829 26.904 28.738 -0.008 0.000 0.898 356 Q HN 0.636 nan 8.270 nan 0.000 0.430 357 T N 0.964 115.505 114.554 -0.022 0.000 2.746 357 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 357 T C 1.995 176.672 174.700 -0.038 0.000 1.039 357 T CA 1.293 63.374 62.100 -0.032 0.000 1.142 357 T CB -0.356 68.488 68.868 -0.040 0.000 0.866 357 T HN 0.472 nan 8.240 nan 0.000 0.444 358 L N 1.649 122.851 121.223 -0.036 0.000 1.970 358 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 358 L C 2.797 179.646 176.870 -0.034 0.000 1.071 358 L CA 2.395 57.208 54.840 -0.044 0.000 0.751 358 L CB -1.093 40.945 42.059 -0.035 0.000 0.889 358 L HN 0.429 nan 8.230 nan 0.000 0.432 359 T N -2.712 111.845 114.554 0.004 0.000 2.821 359 T HA -0.048 4.301 4.350 -0.001 0.000 0.267 359 T C 1.900 176.601 174.700 0.003 0.000 1.046 359 T CA 0.951 63.076 62.100 0.042 0.000 1.139 359 T CB -0.906 68.006 68.868 0.072 0.000 0.871 359 T HN 0.439 nan 8.240 nan 0.000 0.454 360 A N 2.182 124.993 122.820 -0.015 0.000 1.859 360 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 360 A C 2.687 180.237 177.584 -0.056 0.000 1.198 360 A CA 2.691 54.709 52.037 -0.030 0.000 0.629 360 A CB -1.766 17.216 19.000 -0.029 0.000 0.830 360 A HN 0.571 nan 8.150 nan 0.000 0.446 361 T N 0.414 114.929 114.554 -0.065 0.000 2.685 361 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 361 T C 1.750 176.367 174.700 -0.139 0.000 1.034 361 T CA 1.737 63.784 62.100 -0.088 0.000 1.149 361 T CB -0.429 68.392 68.868 -0.078 0.000 0.860 361 T HN 0.351 nan 8.240 nan 0.000 0.449 362 L N 0.118 121.239 121.223 -0.171 0.000 2.240 362 L HA 0.052 4.392 4.340 -0.001 0.000 0.211 362 L C 2.307 179.032 176.870 -0.241 0.000 1.106 362 L CA 1.146 55.815 54.840 -0.286 0.000 0.793 362 L CB -0.229 41.595 42.059 -0.392 0.000 0.927 362 L HN 0.264 nan 8.230 nan 0.000 0.446 363 E N -1.289 118.827 120.200 -0.141 0.000 2.481 363 E HA 0.095 4.445 4.350 -0.001 0.000 0.198 363 E C 0.375 176.914 176.600 -0.102 0.000 1.027 363 E CA -0.100 56.238 56.400 -0.103 0.000 0.900 363 E CB 0.544 30.233 29.700 -0.019 0.000 0.993 363 E HN 0.162 nan 8.360 nan 0.000 0.482 364 S N 0.486 116.113 115.700 -0.121 0.000 2.740 364 S HA 0.235 4.704 4.470 -0.001 0.000 0.244 364 S C 0.804 175.317 174.600 -0.146 0.000 1.101 364 S CA -0.232 57.901 58.200 -0.111 0.000 1.123 364 S CB 0.250 63.401 63.200 -0.082 0.000 1.012 364 S HN 0.129 nan 8.310 nan 0.000 0.491 365 L N 1.200 122.302 121.223 -0.200 0.000 2.509 365 L HA 0.039 4.379 4.340 -0.001 0.000 0.222 365 L C 2.371 179.082 176.870 -0.265 0.000 1.123 365 L CA 0.546 55.212 54.840 -0.290 0.000 0.856 365 L CB -0.273 41.508 42.059 -0.462 0.000 0.985 365 L HN 0.461 nan 8.230 nan 0.000 0.456 366 S N -1.623 113.966 115.700 -0.186 0.000 2.428 366 S HA -0.165 4.304 4.470 -0.001 0.000 0.230 366 S C 2.133 176.662 174.600 -0.118 0.000 1.014 366 S CA 1.046 59.160 58.200 -0.144 0.000 0.957 366 S CB -0.268 62.867 63.200 -0.108 0.000 0.784 366 S HN 0.402 nan 8.310 nan 0.000 0.499 367 S N 1.315 116.949 115.700 -0.111 0.000 2.428 367 S HA 0.090 4.560 4.470 -0.001 0.000 0.230 367 S C 0.652 175.195 174.600 -0.095 0.000 1.014 367 S CA 0.432 58.579 58.200 -0.088 0.000 0.957 367 S CB -0.213 62.942 63.200 -0.075 0.000 0.784 367 S HN 0.558 nan 8.310 nan 0.000 0.499 368 K N 1.938 122.258 120.400 -0.134 0.000 2.842 368 K HA 0.399 4.719 4.320 -0.001 0.000 0.176 368 K C -3.025 173.452 176.600 -0.206 0.000 1.080 368 K CA -1.974 54.233 56.287 -0.133 0.000 0.954 368 K CB 1.739 34.174 32.500 -0.108 0.000 1.203 368 K HN 0.224 nan 8.250 nan 0.000 0.611 369 P HA -0.032 nan 4.420 nan 0.000 0.266 369 P C -0.367 176.849 177.300 -0.140 0.000 1.195 369 P CA -0.129 62.843 63.100 -0.213 0.000 0.768 369 P CB 0.353 31.990 31.700 -0.104 0.000 0.838 370 F N 0.568 120.493 119.950 -0.041 0.000 2.589 370 F HA 0.081 4.607 4.527 -0.001 0.000 0.352 370 F C 1.620 177.398 175.800 -0.036 0.000 1.168 370 F CA 0.306 58.282 58.000 -0.040 0.000 1.353 370 F CB -0.319 38.657 39.000 -0.039 0.000 1.116 370 F HN 0.235 nan 8.300 nan 0.000 0.608 371 S N 1.263 117.075 115.700 0.186 0.000 2.654 371 S HA 0.292 4.762 4.470 -0.001 0.000 0.283 371 S C 0.693 175.323 174.600 0.051 0.000 1.180 371 S CA -0.785 57.462 58.200 0.079 0.000 1.021 371 S CB 1.725 64.950 63.200 0.041 0.000 1.018 371 S HN 0.584 nan 8.310 nan 0.000 0.532 372 Q N 1.219 121.033 119.800 0.024 0.000 2.152 372 Q HA -0.091 4.249 4.340 -0.001 0.000 0.206 372 Q C 2.350 178.343 176.000 -0.012 0.000 0.985 372 Q CA 2.695 58.499 55.803 0.003 0.000 0.863 372 Q CB -1.104 27.633 28.738 -0.002 0.000 0.904 372 Q HN 0.994 nan 8.270 nan 0.000 0.422 373 E N 0.715 120.910 120.200 -0.008 0.000 2.058 373 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 373 E C 1.776 178.359 176.600 -0.029 0.000 0.997 373 E CA 1.592 57.983 56.400 -0.016 0.000 0.801 373 E CB -0.861 28.831 29.700 -0.013 0.000 0.746 373 E HN 0.752 nan 8.360 nan 0.000 0.450 374 E N -0.452 119.730 120.200 -0.029 0.000 2.110 374 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 374 E C 2.231 178.759 176.600 -0.120 0.000 0.988 374 E CA 1.115 57.477 56.400 -0.064 0.000 0.804 374 E CB -0.161 29.516 29.700 -0.039 0.000 0.745 374 E HN 0.427 nan 8.360 nan 0.000 0.458 375 L N 1.632 122.788 121.223 -0.110 0.000 2.017 375 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 375 L C 1.943 178.759 176.870 -0.090 0.000 1.073 375 L CA 1.859 56.620 54.840 -0.131 0.000 0.745 375 L CB -0.335 41.670 42.059 -0.090 0.000 0.894 375 L HN -0.052 nan 8.230 nan 0.000 0.432 376 E N 0.191 120.356 120.200 -0.057 0.000 2.077 376 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 376 E C 2.287 178.870 176.600 -0.028 0.000 0.989 376 E CA 1.493 57.870 56.400 -0.038 0.000 0.800 376 E CB -0.467 29.217 29.700 -0.026 0.000 0.746 376 E HN 0.634 nan 8.360 nan 0.000 0.452 377 R N 1.027 121.507 120.500 -0.033 0.000 2.091 377 R HA -0.109 4.231 4.340 -0.001 0.000 0.238 377 R C 2.158 178.452 176.300 -0.010 0.000 1.136 377 R CA 1.752 57.839 56.100 -0.022 0.000 0.959 377 R CB -0.243 30.038 30.300 -0.032 0.000 0.856 377 R HN 0.122 nan 8.270 nan 0.000 0.437 378 A N 0.885 123.685 122.820 -0.035 0.000 1.898 378 A HA -0.052 4.268 4.320 -0.001 0.000 0.214 378 A C 2.261 179.873 177.584 0.048 0.000 1.183 378 A CA 1.021 53.052 52.037 -0.010 0.000 0.622 378 A CB -0.537 18.414 19.000 -0.082 0.000 0.824 378 A HN 0.424 nan 8.150 nan 0.000 0.444 379 R N -0.336 120.165 120.500 0.002 0.000 2.073 379 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 379 R C 2.486 178.842 176.300 0.093 0.000 1.134 379 R CA 1.821 57.931 56.100 0.016 0.000 0.952 379 R CB -0.356 29.916 30.300 -0.048 0.000 0.850 379 R HN 0.492 nan 8.270 nan 0.000 0.433 380 S N 0.382 116.118 115.700 0.060 0.000 2.356 380 S HA -0.186 4.284 4.470 -0.001 0.000 0.223 380 S C 1.878 176.542 174.600 0.106 0.000 1.032 380 S CA 1.709 59.952 58.200 0.073 0.000 1.005 380 S CB -0.161 63.063 63.200 0.040 0.000 0.867 380 S HN 0.380 nan 8.310 nan 0.000 0.449 381 K N -0.664 119.796 120.400 0.100 0.000 2.020 381 K HA -0.210 4.110 4.320 -0.001 0.000 0.212 381 K C 1.948 178.643 176.600 0.159 0.000 1.050 381 K CA 1.963 58.314 56.287 0.105 0.000 0.929 381 K CB -0.512 32.039 32.500 0.085 0.000 0.714 381 K HN 0.596 nan 8.250 nan 0.000 0.443 382 W N 1.104 122.420 121.300 0.026 0.000 2.358 382 W HA -0.169 4.491 4.660 -0.001 0.000 0.303 382 W C 1.558 178.131 176.519 0.090 0.000 1.208 382 W CA 1.461 58.837 57.345 0.053 0.000 1.274 382 W CB -0.036 29.437 29.460 0.021 0.000 1.138 382 W HN 0.064 nan 8.180 nan 0.000 0.515 383 L N -0.876 120.620 121.223 0.455 0.000 2.131 383 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 383 L C 2.439 179.455 176.870 0.243 0.000 1.087 383 L CA 1.423 56.490 54.840 0.379 0.000 0.767 383 L CB -1.417 40.782 42.059 0.234 0.000 0.917 383 L HN -0.156 nan 8.230 nan 0.000 0.441 384 T N 0.487 115.139 114.554 0.164 0.000 2.597 384 T HA -0.309 4.041 4.350 -0.001 0.000 0.267 384 T C 2.035 176.791 174.700 0.094 0.000 1.053 384 T CA 1.880 64.050 62.100 0.117 0.000 1.165 384 T CB -0.341 68.575 68.868 0.080 0.000 0.863 384 T HN 0.474 nan 8.240 nan 0.000 0.427 385 A N 0.022 122.860 122.820 0.030 0.000 1.908 385 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 385 A C 2.072 179.633 177.584 -0.039 0.000 1.181 385 A CA 1.777 53.785 52.037 -0.048 0.000 0.627 385 A CB -1.240 17.670 19.000 -0.150 0.000 0.818 385 A HN 0.738 nan 8.150 nan 0.000 0.445 386 W N 0.319 121.470 121.300 -0.248 0.000 2.363 386 W HA -0.218 4.442 4.660 -0.001 0.000 0.296 386 W C 2.337 178.878 176.519 0.036 0.000 1.212 386 W CA 2.080 59.317 57.345 -0.181 0.000 1.260 386 W CB -0.064 29.253 29.460 -0.239 0.000 1.131 386 W HN 0.423 nan 8.180 nan 0.000 0.530 387 Q N 0.380 120.418 119.800 0.397 0.000 2.079 387 Q HA -0.237 4.103 4.340 -0.001 0.000 0.200 387 Q C 2.172 178.265 176.000 0.154 0.000 0.974 387 Q CA 2.244 58.258 55.803 0.353 0.000 0.840 387 Q CB -0.579 28.349 28.738 0.316 0.000 0.898 387 Q HN 0.411 nan 8.270 nan 0.000 0.430 388 Q N -1.139 118.707 119.800 0.078 0.000 2.135 388 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 388 Q C 1.960 177.933 176.000 -0.045 0.000 0.981 388 Q CA 1.991 57.802 55.803 0.014 0.000 0.856 388 Q CB -0.075 28.663 28.738 -0.000 0.000 0.902 388 Q HN 0.404 nan 8.270 nan 0.000 0.425 389 T N -0.263 114.234 114.554 -0.095 0.000 2.701 389 T HA -0.193 4.157 4.350 -0.001 0.000 0.263 389 T C 1.399 175.997 174.700 -0.171 0.000 1.040 389 T CA 1.321 63.324 62.100 -0.162 0.000 1.147 389 T CB -0.530 68.218 68.868 -0.200 0.000 0.865 389 T HN 0.366 nan 8.240 nan 0.000 0.426 390 Y N 2.190 122.268 120.300 -0.370 0.000 2.207 390 Y HA -0.064 4.486 4.550 -0.001 0.000 0.287 390 Y C 2.421 178.258 175.900 -0.105 0.000 1.156 390 Y CA 0.798 58.719 58.100 -0.299 0.000 1.182 390 Y CB -0.642 37.477 38.460 -0.568 0.000 0.979 390 Y HN 0.186 nan 8.280 nan 0.000 0.521 391 A N -0.883 121.869 122.820 -0.112 0.000 2.172 391 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 391 A C 0.607 178.089 177.584 -0.170 0.000 1.154 391 A CA 1.255 53.202 52.037 -0.149 0.000 0.701 391 A CB -0.391 18.598 19.000 -0.019 0.000 0.789 391 A HN 0.440 nan 8.150 nan 0.000 0.465 392 D N -1.434 118.865 120.400 -0.169 0.000 2.462 392 D HA 0.349 4.989 4.640 -0.001 0.000 0.245 392 D C -2.318 173.881 176.300 -0.168 0.000 1.122 392 D CA -1.840 52.074 54.000 -0.143 0.000 0.864 392 D CB 1.706 42.438 40.800 -0.112 0.000 1.098 392 D HN -0.075 nan 8.370 nan 0.000 0.541 393 P HA -0.093 nan 4.420 nan 0.000 0.219 393 P C 1.090 178.310 177.300 -0.134 0.000 1.146 393 P CA 0.738 63.752 63.100 -0.143 0.000 0.808 393 P CB 0.569 32.204 31.700 -0.109 0.000 0.779 394 E N 0.099 120.227 120.200 -0.119 0.000 2.072 394 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 394 E C 1.654 178.171 176.600 -0.138 0.000 0.985 394 E CA 1.110 57.443 56.400 -0.111 0.000 0.801 394 E CB -0.055 29.592 29.700 -0.089 0.000 0.750 394 E HN 0.186 nan 8.360 nan 0.000 0.452 395 K N -0.206 120.099 120.400 -0.158 0.000 2.167 395 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 395 K C 2.057 178.482 176.600 -0.292 0.000 1.052 395 K CA 0.646 56.820 56.287 -0.189 0.000 0.956 395 K CB 0.211 32.611 32.500 -0.166 0.000 0.735 395 K HN -0.006 nan 8.250 nan 0.000 0.451 396 V N 0.986 120.706 119.914 -0.323 0.000 2.358 396 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 396 V C 2.305 178.149 176.094 -0.418 0.000 1.047 396 V CA 2.230 64.238 62.300 -0.487 0.000 1.035 396 V CB -0.794 30.840 31.823 -0.314 0.000 0.658 396 V HN 0.499 nan 8.190 nan 0.000 0.452 397 G N -0.380 108.272 108.800 -0.247 0.000 2.421 397 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 397 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 397 G C 1.688 176.482 174.900 -0.175 0.000 1.171 397 G CA 1.238 46.234 45.100 -0.173 0.000 0.775 397 G HN 0.372 nan 8.290 nan 0.000 0.543 398 V N 1.517 121.321 119.914 -0.183 0.000 2.295 398 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 398 V C 3.340 179.322 176.094 -0.187 0.000 1.049 398 V CA 2.096 64.304 62.300 -0.153 0.000 1.024 398 V CB -0.868 30.875 31.823 -0.133 0.000 0.648 398 V HN 0.482 nan 8.190 nan 0.000 0.447 399 A N -0.342 122.292 122.820 -0.309 0.000 1.877 399 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 399 A C 2.223 179.615 177.584 -0.319 0.000 1.186 399 A CA 1.859 53.677 52.037 -0.366 0.000 0.620 399 A CB -0.590 17.980 19.000 -0.717 0.000 0.822 399 A HN 0.492 nan 8.150 nan 0.000 0.443 400 L N 0.459 121.452 121.223 -0.382 0.000 2.042 400 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 400 L C 3.081 179.936 176.870 -0.025 0.000 1.076 400 L CA 1.746 56.499 54.840 -0.144 0.000 0.749 400 L CB -0.561 41.452 42.059 -0.077 0.000 0.893 400 L HN 0.648 nan 8.230 nan 0.000 0.432 401 S N -0.688 114.978 115.700 -0.057 0.000 2.399 401 S HA -0.219 4.250 4.470 -0.001 0.000 0.231 401 S C 1.703 176.296 174.600 -0.012 0.000 1.022 401 S CA 1.274 59.460 58.200 -0.023 0.000 0.983 401 S CB -0.379 62.797 63.200 -0.040 0.000 0.803 401 S HN 0.484 nan 8.310 nan 0.000 0.480 402 E N 1.641 121.823 120.200 -0.030 0.000 2.106 402 E HA -0.001 4.349 4.350 -0.001 0.000 0.192 402 E C 2.472 179.081 176.600 0.015 0.000 0.984 402 E CA 0.899 57.292 56.400 -0.010 0.000 0.806 402 E CB -0.434 29.257 29.700 -0.016 0.000 0.750 402 E HN 0.718 nan 8.360 nan 0.000 0.458 403 A N 1.322 124.161 122.820 0.032 0.000 1.883 403 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 403 A C 2.171 179.802 177.584 0.079 0.000 1.186 403 A CA 1.297 53.375 52.037 0.067 0.000 0.624 403 A CB -0.638 18.437 19.000 0.125 0.000 0.822 403 A HN 0.154 nan 8.150 nan 0.000 0.444 404 I N -0.331 120.299 120.570 0.100 0.000 2.394 404 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 404 I C 2.778 178.931 176.117 0.059 0.000 1.136 404 I CA 0.915 62.279 61.300 0.107 0.000 1.425 404 I CB -0.257 37.810 38.000 0.110 0.000 1.079 404 I HN 0.324 nan 8.210 nan 0.000 0.425 405 A N -0.072 122.769 122.820 0.035 0.000 2.014 405 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 405 A C 2.388 179.979 177.584 0.012 0.000 1.163 405 A CA 1.496 53.545 52.037 0.019 0.000 0.652 405 A CB -0.441 18.564 19.000 0.009 0.000 0.808 405 A HN 0.353 nan 8.150 nan 0.000 0.449 406 S N -1.835 113.869 115.700 0.007 0.000 2.522 406 S HA 0.317 4.786 4.470 -0.001 0.000 0.227 406 S C 1.509 176.103 174.600 -0.010 0.000 0.986 406 S CA 1.010 59.201 58.200 -0.014 0.000 0.929 406 S CB 0.197 63.370 63.200 -0.045 0.000 0.769 406 S HN 1.372 nan 8.310 nan 0.000 0.529 407 G N 0.908 109.718 108.800 0.015 0.000 2.428 407 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.199 407 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.199 407 G C -0.421 174.506 174.900 0.045 0.000 1.005 407 G CA 0.003 45.117 45.100 0.024 0.000 0.671 407 G HN 0.475 nan 8.290 nan 0.000 0.485 408 D N -0.331 120.091 120.400 0.037 0.000 2.891 408 D HA 0.345 4.984 4.640 -0.001 0.000 0.224 408 D C 1.445 177.772 176.300 0.044 0.000 1.321 408 D CA -0.263 53.753 54.000 0.027 0.000 0.929 408 D CB 0.107 40.859 40.800 -0.080 0.000 1.551 408 D HN 0.265 nan 8.370 nan 0.000 0.574 409 W N 4.597 125.950 121.300 0.088 0.000 2.331 409 W HA -0.165 4.494 4.660 -0.001 0.000 0.291 409 W C 0.720 177.375 176.519 0.226 0.000 1.214 409 W CA 0.508 57.933 57.345 0.133 0.000 1.228 409 W CB -0.697 28.845 29.460 0.136 0.000 1.135 409 W HN 0.360 nan 8.180 nan 0.000 0.537 410 R N 0.851 120.964 120.500 -0.645 0.000 2.235 410 R HA 0.018 4.357 4.340 -0.001 0.000 0.213 410 R C 2.450 178.703 176.300 -0.079 0.000 1.059 410 R CA 0.939 56.701 56.100 -0.564 0.000 0.997 410 R CB -0.530 29.260 30.300 -0.851 0.000 0.884 410 R HN 0.240 nan 8.270 nan 0.000 0.462 411 L N -0.014 121.178 121.223 -0.051 0.000 2.081 411 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 411 L C 2.234 179.173 176.870 0.114 0.000 1.080 411 L CA 1.289 56.132 54.840 0.005 0.000 0.754 411 L CB -0.434 41.617 42.059 -0.013 0.000 0.893 411 L HN 0.166 nan 8.230 nan 0.000 0.433 412 F N 0.167 120.110 119.950 -0.013 0.000 2.126 412 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 412 F C 1.926 177.785 175.800 0.097 0.000 1.096 412 F CA 1.538 59.516 58.000 -0.037 0.000 1.255 412 F CB -0.309 38.497 39.000 -0.324 0.000 0.997 412 F HN -0.085 nan 8.300 nan 0.000 0.479 413 F N -0.520 119.516 119.950 0.144 0.000 2.220 413 F HA 0.009 4.535 4.527 -0.001 0.000 0.290 413 F C 2.148 177.863 175.800 -0.141 0.000 1.080 413 F CA 0.877 58.858 58.000 -0.032 0.000 1.318 413 F CB -1.356 37.683 39.000 0.064 0.000 1.063 413 F HN 0.018 nan 8.300 nan 0.000 0.498 414 L N 0.696 121.968 121.223 0.081 0.000 1.997 414 L HA -0.293 4.046 4.340 -0.001 0.000 0.216 414 L C 2.200 179.013 176.870 -0.095 0.000 1.074 414 L CA 2.036 56.854 54.840 -0.038 0.000 0.763 414 L CB -1.077 40.945 42.059 -0.062 0.000 0.890 414 L HN 0.215 nan 8.230 nan 0.000 0.434 415 Q N -0.903 118.866 119.800 -0.052 0.000 2.135 415 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 415 Q C 2.439 178.254 176.000 -0.308 0.000 0.981 415 Q CA 1.787 57.539 55.803 -0.085 0.000 0.856 415 Q CB -0.347 28.480 28.738 0.149 0.000 0.902 415 Q HN 0.497 nan 8.270 nan 0.000 0.425 416 R N 0.766 121.088 120.500 -0.298 0.000 2.091 416 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 416 R C 1.195 177.203 176.300 -0.486 0.000 1.136 416 R CA 1.846 57.603 56.100 -0.572 0.000 0.959 416 R CB -0.107 29.468 30.300 -1.207 0.000 0.856 416 R HN 0.302 nan 8.270 nan 0.000 0.437 417 D N 0.288 120.476 120.400 -0.355 0.000 2.097 417 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 417 D C 2.119 178.271 176.300 -0.247 0.000 0.989 417 D CA 1.122 54.964 54.000 -0.263 0.000 0.827 417 D CB -0.279 40.411 40.800 -0.183 0.000 0.966 417 D HN 0.308 nan 8.370 nan 0.000 0.456 418 R N 0.755 121.107 120.500 -0.247 0.000 2.094 418 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 418 R C 2.467 178.592 176.300 -0.292 0.000 1.137 418 R CA 1.013 56.977 56.100 -0.228 0.000 0.943 418 R CB -1.169 29.012 30.300 -0.199 0.000 0.850 418 R HN 0.160 nan 8.270 nan 0.000 0.433 419 V N 1.417 121.056 119.914 -0.460 0.000 2.332 419 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 419 V C 2.469 178.369 176.094 -0.323 0.000 1.055 419 V CA 1.864 63.849 62.300 -0.524 0.000 1.038 419 V CB -0.584 30.645 31.823 -0.990 0.000 0.651 419 V HN 0.304 nan 8.190 nan 0.000 0.450 420 R N 0.113 120.443 120.500 -0.283 0.000 2.148 420 R HA -0.059 4.280 4.340 -0.001 0.000 0.227 420 R C 2.237 178.448 176.300 -0.149 0.000 1.103 420 R CA 1.440 57.426 56.100 -0.190 0.000 0.983 420 R CB -0.252 29.936 30.300 -0.186 0.000 0.874 420 R HN 0.696 nan 8.270 nan 0.000 0.451 421 E N 0.544 120.651 120.200 -0.155 0.000 2.474 421 E HA 0.336 4.686 4.350 -0.001 0.000 0.195 421 E C 0.368 176.905 176.600 -0.105 0.000 1.039 421 E CA 0.331 56.663 56.400 -0.115 0.000 0.881 421 E CB 0.369 30.005 29.700 -0.106 0.000 0.970 421 E HN 0.417 nan 8.360 nan 0.000 0.486 422 A N 0.854 123.597 122.820 -0.130 0.000 2.522 422 A HA 0.530 4.849 4.320 -0.001 0.000 0.256 422 A C 0.814 178.350 177.584 -0.080 0.000 1.086 422 A CA 0.580 52.550 52.037 -0.111 0.000 0.763 422 A CB -0.587 18.325 19.000 -0.148 0.000 1.024 422 A HN 0.713 nan 8.150 nan 0.000 0.502 423 K N 1.892 122.260 120.400 -0.055 0.000 2.106 423 K HA 0.581 4.900 4.320 -0.001 0.000 0.246 423 K C 0.787 177.376 176.600 -0.019 0.000 0.987 423 K CA 0.011 56.277 56.287 -0.036 0.000 0.904 423 K CB 0.341 32.825 32.500 -0.027 0.000 1.071 423 K HN 1.195 nan 8.250 nan 0.000 0.453 424 L N 0.275 121.495 121.223 -0.005 0.000 2.079 424 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 424 L C 1.528 178.429 176.870 0.052 0.000 1.081 424 L CA 2.227 57.082 54.840 0.027 0.000 0.752 424 L CB -0.048 42.031 42.059 0.033 0.000 0.896 424 L HN 0.860 nan 8.230 nan 0.000 0.433 425 D N -0.623 119.794 120.400 0.028 0.000 2.234 425 D HA -0.126 4.513 4.640 -0.001 0.000 0.205 425 D C 1.525 177.843 176.300 0.030 0.000 0.962 425 D CA 1.054 55.070 54.000 0.027 0.000 0.855 425 D CB -0.007 40.798 40.800 0.009 0.000 0.951 425 D HN 0.511 nan 8.370 nan 0.000 0.500 426 D N 0.936 121.348 120.400 0.020 0.000 2.092 426 D HA -0.120 4.520 4.640 -0.001 0.000 0.193 426 D C 2.335 178.665 176.300 0.051 0.000 0.994 426 D CA 0.678 54.692 54.000 0.024 0.000 0.828 426 D CB -0.391 40.410 40.800 0.001 0.000 0.963 426 D HN 0.120 nan 8.370 nan 0.000 0.450 427 V N 1.061 121.009 119.914 0.057 0.000 2.343 427 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 427 V C 2.637 178.872 176.094 0.236 0.000 1.051 427 V CA 1.618 63.977 62.300 0.098 0.000 1.036 427 V CB -0.660 31.182 31.823 0.031 0.000 0.654 427 V HN 0.087 nan 8.190 nan 0.000 0.451 428 Q N 0.688 120.630 119.800 0.235 0.000 2.061 428 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 428 Q C 2.311 178.343 176.000 0.053 0.000 0.984 428 Q CA 2.004 57.890 55.803 0.139 0.000 0.846 428 Q CB -0.274 28.494 28.738 0.050 0.000 0.902 428 Q HN 0.585 nan 8.270 nan 0.000 0.421 429 R N -0.396 120.134 120.500 0.051 0.000 2.073 429 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 429 R C 2.378 178.715 176.300 0.061 0.000 1.134 429 R CA 1.140 57.257 56.100 0.028 0.000 0.952 429 R CB -0.700 29.614 30.300 0.024 0.000 0.850 429 R HN 0.348 nan 8.270 nan 0.000 0.433 430 A N 1.505 124.396 122.820 0.118 0.000 1.892 430 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 430 A C 2.390 180.112 177.584 0.229 0.000 1.188 430 A CA 2.087 54.250 52.037 0.209 0.000 0.631 430 A CB -0.754 18.344 19.000 0.164 0.000 0.822 430 A HN 0.439 nan 8.150 nan 0.000 0.447 431 A N -1.017 121.898 122.820 0.158 0.000 1.898 431 A HA 0.133 4.453 4.320 -0.001 0.000 0.214 431 A C 2.208 179.792 177.584 -0.001 0.000 1.183 431 A CA 1.428 53.531 52.037 0.111 0.000 0.622 431 A CB -0.857 18.249 19.000 0.177 0.000 0.824 431 A HN 0.389 nan 8.150 nan 0.000 0.444 432 V N 0.173 120.058 119.914 -0.047 0.000 2.332 432 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 432 V C 3.033 179.066 176.094 -0.102 0.000 1.055 432 V CA 2.027 64.271 62.300 -0.092 0.000 1.038 432 V CB -1.196 30.568 31.823 -0.099 0.000 0.651 432 V HN 0.599 nan 8.190 nan 0.000 0.450 433 A N -1.585 121.164 122.820 -0.119 0.000 1.930 433 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 433 A C 1.972 179.273 177.584 -0.473 0.000 1.175 433 A CA 1.826 53.674 52.037 -0.315 0.000 0.627 433 A CB -0.474 18.280 19.000 -0.411 0.000 0.815 433 A HN 0.635 nan 8.150 nan 0.000 0.443 434 Y N -1.275 119.031 120.300 0.011 0.000 2.535 434 Y HA 0.346 4.896 4.550 -0.001 0.000 0.266 434 Y C 0.588 176.487 175.900 -0.002 0.000 1.088 434 Y CA -0.230 57.895 58.100 0.042 0.000 1.285 434 Y CB 0.327 38.828 38.460 0.068 0.000 1.166 434 Y HN 0.011 nan 8.280 nan 0.000 0.525 435 L N 2.853 124.053 121.223 -0.039 0.000 2.399 435 L HA 0.261 4.601 4.340 -0.001 0.000 0.257 435 L C -0.540 176.280 176.870 -0.083 0.000 1.236 435 L CA -0.469 54.165 54.840 -0.342 0.000 1.144 435 L CB -0.698 41.060 42.059 -0.500 0.000 1.379 435 L HN -0.067 nan 8.230 nan 0.000 0.414 436 V N -1.413 118.584 119.914 0.138 0.000 2.962 436 V HA 0.466 4.586 4.120 -0.001 0.000 0.313 436 V C 1.021 177.242 176.094 0.211 0.000 1.099 436 V CA -1.104 61.273 62.300 0.129 0.000 0.971 436 V CB 2.126 33.973 31.823 0.041 0.000 1.028 436 V HN 0.502 nan 8.190 nan 0.000 0.430 437 R N 2.088 122.660 120.500 0.120 0.000 2.103 437 R HA -0.156 4.183 4.340 -0.001 0.000 0.242 437 R C 2.062 178.390 176.300 0.046 0.000 1.142 437 R CA 2.632 58.778 56.100 0.078 0.000 0.960 437 R CB -0.524 29.799 30.300 0.037 0.000 0.858 437 R HN 1.064 nan 8.270 nan 0.000 0.439 438 S N -0.800 114.924 115.700 0.041 0.000 2.507 438 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 438 S C 1.281 175.891 174.600 0.017 0.000 0.988 438 S CA 1.198 59.408 58.200 0.018 0.000 0.944 438 S CB -0.097 63.111 63.200 0.013 0.000 0.762 438 S HN 0.460 nan 8.310 nan 0.000 0.526 439 N N 1.041 119.782 118.700 0.068 0.000 2.197 439 N HA 0.193 4.933 4.740 -0.001 0.000 0.228 439 N C -0.221 175.288 175.510 -0.001 0.000 1.212 439 N CA -0.393 52.707 53.050 0.083 0.000 0.883 439 N CB 0.401 39.034 38.487 0.244 0.000 1.107 439 N HN 0.444 nan 8.380 nan 0.000 0.519 440 R N 0.365 120.801 120.500 -0.108 0.000 2.368 440 R HA 0.423 4.762 4.340 -0.001 0.000 0.302 440 R C -0.846 175.302 176.300 -0.254 0.000 1.002 440 R CA -0.266 55.599 56.100 -0.392 0.000 0.929 440 R CB 0.656 30.816 30.300 -0.233 0.000 1.073 440 R HN 0.151 nan 8.270 nan 0.000 0.464 441 T N 0.383 114.770 114.554 -0.278 0.000 2.841 441 T HA 0.415 4.764 4.350 -0.001 0.000 0.283 441 T C -0.428 174.208 174.700 -0.107 0.000 1.000 441 T CA -0.971 61.049 62.100 -0.133 0.000 0.977 441 T CB 1.897 70.727 68.868 -0.063 0.000 0.979 441 T HN 0.598 nan 8.240 nan 0.000 0.446 442 E N 0.617 120.787 120.200 -0.050 0.000 2.250 442 E HA 0.684 5.033 4.350 -0.001 0.000 0.269 442 E C 0.067 176.683 176.600 0.026 0.000 1.018 442 E CA -1.084 55.310 56.400 -0.010 0.000 0.873 442 E CB 1.669 31.368 29.700 -0.003 0.000 1.134 442 E HN 0.948 nan 8.360 nan 0.000 0.403 443 G N 0.719 109.553 108.800 0.057 0.000 2.672 443 G HA2 0.661 4.621 3.960 -0.001 0.000 0.292 443 G HA3 0.661 4.621 3.960 -0.001 0.000 0.292 443 G C -1.236 173.723 174.900 0.099 0.000 1.375 443 G CA -0.718 44.431 45.100 0.081 0.000 0.890 443 G HN 0.336 nan 8.290 nan 0.000 0.476 444 R N -0.752 119.815 120.500 0.112 0.000 2.698 444 R HA 0.347 4.687 4.340 -0.001 0.000 0.275 444 R C -1.979 174.437 176.300 0.194 0.000 1.001 444 R CA -0.903 55.275 56.100 0.130 0.000 0.896 444 R CB 2.748 33.093 30.300 0.075 0.000 1.218 444 R HN 0.533 nan 8.270 nan 0.000 0.462 445 Y N 3.277 123.621 120.300 0.072 0.000 2.369 445 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 445 Y C -1.007 174.924 175.900 0.051 0.000 0.961 445 Y CA -1.094 57.043 58.100 0.062 0.000 1.186 445 Y CB 0.669 39.172 38.460 0.073 0.000 1.139 445 Y HN 0.501 nan 8.280 nan 0.000 0.494 446 I N 9.859 130.180 120.570 -0.415 0.000 2.405 446 I HA 0.337 4.506 4.170 -0.001 0.000 0.280 446 I C -2.033 173.753 176.117 -0.552 0.000 1.027 446 I CA -1.871 59.191 61.300 -0.395 0.000 1.161 446 I CB 1.106 39.015 38.000 -0.151 0.000 1.300 446 I HN 0.538 nan 8.210 nan 0.000 0.463 447 P HA 0.236 nan 4.420 nan 0.000 0.274 447 P C 0.057 177.260 177.300 -0.162 0.000 1.237 447 P CA -0.340 62.507 63.100 -0.422 0.000 0.793 447 P CB 0.431 31.953 31.700 -0.297 0.000 0.977 448 T N 0.000 114.514 114.554 -0.066 0.000 3.816 448 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 448 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 448 T CB 0.000 68.870 68.868 0.004 0.000 0.612 448 T HN 0.000 nan 8.240 nan 0.000 0.658