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 1ys3_1_A DATA FIRST_RESID 299 DATA SEQUENCE DDHVPVDITD LLDRAAHDAA RIYPDLDVSL VPSPTCIIVG LPAGLRLAVD DATA SEQUENCE NAIANAVKHG GATLVQLSAV SSRAGVEIAI DDNGSGVPEG ERQVVFERFS DATA SEQUENCE XXXXXXXXXX XLGLALVAQQ AQLHGGTASL ENSPLGGARL VLRLPGPS 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 299 D HA 0.000 nan 4.640 nan 0.000 0.175 299 D C 0.000 176.299 176.300 -0.002 0.000 2.045 299 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 299 D CB 0.000 40.645 40.800 -0.259 0.000 0.688 300 D N -0.310 120.129 120.400 0.066 0.000 2.325 300 D HA 0.051 4.694 4.640 0.004 0.000 0.234 300 D C -0.217 176.217 176.300 0.223 0.000 1.122 300 D CA 0.237 54.312 54.000 0.125 0.000 0.850 300 D CB 0.051 40.913 40.800 0.104 0.000 0.921 300 D HN 0.161 nan 8.370 nan 0.000 0.513 301 H N -0.697 118.373 119.070 -0.000 0.000 2.582 301 H HA 0.411 4.970 4.556 0.005 0.000 0.345 301 H C 0.306 175.648 175.328 0.024 0.000 1.104 301 H CA -0.699 55.358 56.048 0.014 0.000 1.390 301 H CB 0.744 30.505 29.762 -0.002 0.000 1.461 301 H HN -0.166 nan 8.280 nan 0.000 0.551 302 V N 0.641 120.613 119.914 0.097 0.000 3.181 302 V HA 0.592 4.714 4.120 0.004 0.000 0.308 302 V C -2.867 173.252 176.094 0.043 0.000 1.214 302 V CA -2.932 59.404 62.300 0.061 0.000 1.053 302 V CB 2.158 34.005 31.823 0.040 0.000 1.069 302 V HN 0.482 nan 8.190 nan 0.000 0.441 303 P HA 0.363 nan 4.420 nan 0.000 0.267 303 P C -0.923 176.386 177.300 0.015 0.000 1.205 303 P CA 0.184 63.300 63.100 0.026 0.000 0.765 303 P CB 0.813 32.526 31.700 0.022 0.000 0.828 304 V N 3.570 123.489 119.914 0.008 0.000 2.525 304 V HA 0.197 4.320 4.120 0.004 0.000 0.299 304 V C -0.162 175.930 176.094 -0.003 0.000 1.034 304 V CA -0.558 61.740 62.300 -0.003 0.000 0.863 304 V CB 1.906 33.718 31.823 -0.019 0.000 0.999 304 V HN 0.441 nan 8.190 nan 0.000 0.423 305 D N 3.890 124.290 120.400 -0.001 0.000 2.402 305 D HA 0.120 4.762 4.640 0.004 0.000 0.235 305 D C 0.792 177.089 176.300 -0.005 0.000 1.226 305 D CA -0.177 53.823 54.000 -0.000 0.000 0.918 305 D CB 1.196 41.998 40.800 0.004 0.000 1.043 305 D HN 0.450 nan 8.370 nan 0.000 0.506 306 I N 3.320 123.884 120.570 -0.011 0.000 2.394 306 I HA -0.210 3.962 4.170 0.004 0.000 0.251 306 I C 1.868 177.980 176.117 -0.010 0.000 1.136 306 I CA 1.369 62.657 61.300 -0.019 0.000 1.425 306 I CB -0.016 37.966 38.000 -0.031 0.000 1.079 306 I HN 0.334 nan 8.210 nan 0.000 0.425 307 T N -0.313 114.240 114.554 -0.003 0.000 2.674 307 T HA -0.216 4.137 4.350 0.004 0.000 0.265 307 T C 1.628 176.336 174.700 0.013 0.000 1.039 307 T CA 1.830 63.932 62.100 0.004 0.000 1.150 307 T CB -0.456 68.415 68.868 0.005 0.000 0.864 307 T HN 0.461 nan 8.240 nan 0.000 0.427 308 D N 0.794 121.203 120.400 0.014 0.000 2.144 308 D HA -0.065 4.577 4.640 0.004 0.000 0.199 308 D C 2.037 178.353 176.300 0.026 0.000 0.984 308 D CA 0.595 54.608 54.000 0.023 0.000 0.834 308 D CB -0.352 40.458 40.800 0.016 0.000 0.955 308 D HN 0.290 nan 8.370 nan 0.000 0.465 309 L N -0.232 120.999 121.223 0.013 0.000 2.042 309 L HA -0.136 4.206 4.340 0.004 0.000 0.210 309 L C 2.199 179.080 176.870 0.019 0.000 1.076 309 L CA 1.127 55.974 54.840 0.012 0.000 0.749 309 L CB -0.141 41.914 42.059 -0.006 0.000 0.893 309 L HN 0.175 nan 8.230 nan 0.000 0.432 310 L N -0.651 120.580 121.223 0.013 0.000 2.109 310 L HA -0.191 4.151 4.340 0.004 0.000 0.207 310 L C 2.251 179.135 176.870 0.024 0.000 1.086 310 L CA 1.205 56.051 54.840 0.011 0.000 0.760 310 L CB -0.679 41.380 42.059 -0.000 0.000 0.910 310 L HN 0.326 nan 8.230 nan 0.000 0.437 311 D N 0.487 120.914 120.400 0.045 0.000 2.104 311 D HA -0.189 4.453 4.640 0.004 0.000 0.194 311 D C 2.314 178.731 176.300 0.194 0.000 0.994 311 D CA 1.495 55.552 54.000 0.094 0.000 0.830 311 D CB 0.130 41.002 40.800 0.119 0.000 0.959 311 D HN 0.116 nan 8.370 nan 0.000 0.452 312 R N -0.021 120.571 120.500 0.153 0.000 2.092 312 R HA 0.067 4.409 4.340 0.004 0.000 0.231 312 R C 2.383 178.755 176.300 0.119 0.000 1.119 312 R CA 1.072 57.263 56.100 0.153 0.000 0.970 312 R CB -0.285 30.058 30.300 0.073 0.000 0.864 312 R HN 0.134 nan 8.270 nan 0.000 0.440 313 A N 1.437 124.300 122.820 0.071 0.000 1.902 313 A HA -0.113 4.210 4.320 0.004 0.000 0.217 313 A C 2.375 179.987 177.584 0.047 0.000 1.181 313 A CA 1.694 53.763 52.037 0.054 0.000 0.623 313 A CB -0.598 18.423 19.000 0.034 0.000 0.818 313 A HN 0.387 nan 8.150 nan 0.000 0.443 314 A N -0.738 122.086 122.820 0.007 0.000 1.873 314 A HA -0.125 4.197 4.320 0.004 0.000 0.215 314 A C 1.889 179.424 177.584 -0.082 0.000 1.186 314 A CA 1.785 53.784 52.037 -0.064 0.000 0.616 314 A CB -0.960 17.951 19.000 -0.148 0.000 0.823 314 A HN 0.680 nan 8.150 nan 0.000 0.442 315 H N -0.057 119.027 119.070 0.023 0.000 2.319 315 H HA -0.145 4.414 4.556 0.005 0.000 0.297 315 H C 1.601 176.942 175.328 0.022 0.000 1.097 315 H CA 1.946 58.006 56.048 0.020 0.000 1.285 315 H CB -0.014 29.755 29.762 0.012 0.000 1.368 315 H HN 0.423 nan 8.280 nan 0.000 0.495 316 D N -0.268 120.213 120.400 0.135 0.000 2.149 316 D HA -0.037 4.605 4.640 0.004 0.000 0.201 316 D C 2.237 178.574 176.300 0.061 0.000 0.972 316 D CA 1.033 55.081 54.000 0.079 0.000 0.835 316 D CB -0.383 40.453 40.800 0.060 0.000 0.966 316 D HN 0.425 nan 8.370 nan 0.000 0.476 317 A N 1.094 123.970 122.820 0.094 0.000 1.898 317 A HA -0.024 4.298 4.320 0.004 0.000 0.216 317 A C 2.299 179.996 177.584 0.187 0.000 1.181 317 A CA 1.936 54.081 52.037 0.181 0.000 0.620 317 A CB -0.684 18.445 19.000 0.216 0.000 0.819 317 A HN 0.212 nan 8.150 nan 0.000 0.442 318 A N 0.096 122.981 122.820 0.107 0.000 2.024 318 A HA -0.196 4.127 4.320 0.004 0.000 0.220 318 A C 2.192 179.811 177.584 0.058 0.000 1.164 318 A CA 1.554 53.640 52.037 0.081 0.000 0.643 318 A CB -0.458 18.564 19.000 0.036 0.000 0.806 318 A HN 0.606 nan 8.150 nan 0.000 0.451 319 R N -0.703 119.817 120.500 0.034 0.000 2.153 319 R HA 0.153 4.496 4.340 0.004 0.000 0.218 319 R C 1.669 177.929 176.300 -0.067 0.000 1.072 319 R CA 1.185 57.283 56.100 -0.005 0.000 0.990 319 R CB -0.271 30.028 30.300 -0.002 0.000 0.889 319 R HN 0.550 nan 8.270 nan 0.000 0.452 320 I N -0.513 119.967 120.570 -0.149 0.000 2.703 320 I HA -0.085 4.088 4.170 0.004 0.000 0.259 320 I C 0.058 175.901 176.117 -0.455 0.000 1.151 320 I CA 0.644 61.716 61.300 -0.379 0.000 1.470 320 I CB 0.245 37.840 38.000 -0.676 0.000 1.112 320 I HN 0.003 nan 8.210 nan 0.000 0.437 321 Y N 2.745 123.039 120.300 -0.012 0.000 2.464 321 Y HA 0.376 4.927 4.550 0.003 0.000 0.326 321 Y C -2.316 173.575 175.900 -0.015 0.000 0.969 321 Y CA -3.383 54.706 58.100 -0.017 0.000 1.270 321 Y CB 0.169 38.615 38.460 -0.024 0.000 1.103 321 Y HN -0.071 nan 8.280 nan 0.000 0.491 322 P HA 0.071 nan 4.420 nan 0.000 0.275 322 P C -0.095 177.237 177.300 0.054 0.000 1.228 322 P CA 0.004 63.135 63.100 0.052 0.000 0.786 322 P CB 1.047 32.763 31.700 0.026 0.000 0.927 323 D N -1.868 118.554 120.400 0.037 0.000 3.070 323 D HA -0.205 4.437 4.640 0.004 0.000 0.220 323 D C 0.340 176.655 176.300 0.026 0.000 1.176 323 D CA 0.680 54.696 54.000 0.026 0.000 0.924 323 D CB -1.464 39.347 40.800 0.018 0.000 1.124 323 D HN 0.301 nan 8.370 nan 0.000 0.411 324 L N 1.576 122.827 121.223 0.045 0.000 2.380 324 L HA 0.293 4.635 4.340 0.004 0.000 0.273 324 L C 0.076 176.951 176.870 0.009 0.000 1.138 324 L CA 0.069 54.922 54.840 0.022 0.000 0.832 324 L CB 0.992 43.072 42.059 0.036 0.000 1.124 324 L HN -0.156 nan 8.230 nan 0.000 0.454 325 D N 4.612 125.005 120.400 -0.012 0.000 2.428 325 D HA 0.279 4.922 4.640 0.004 0.000 0.221 325 D C -1.264 175.016 176.300 -0.032 0.000 1.123 325 D CA 0.029 54.018 54.000 -0.019 0.000 0.869 325 D CB 1.023 41.812 40.800 -0.019 0.000 1.032 325 D HN 0.393 nan 8.370 nan 0.000 0.506 326 V N 3.408 123.300 119.914 -0.038 0.000 2.638 326 V HA 0.770 4.893 4.120 0.004 0.000 0.306 326 V C -1.065 174.979 176.094 -0.084 0.000 1.052 326 V CA -0.191 62.078 62.300 -0.052 0.000 0.885 326 V CB 1.688 33.489 31.823 -0.036 0.000 0.999 326 V HN 0.690 nan 8.190 nan 0.000 0.424 327 S N 5.979 121.629 115.700 -0.084 0.000 2.570 327 S HA 0.683 5.155 4.470 0.004 0.000 0.270 327 S C -1.328 173.225 174.600 -0.079 0.000 1.149 327 S CA -0.803 57.331 58.200 -0.109 0.000 0.837 327 S CB 1.631 64.782 63.200 -0.082 0.000 1.124 327 S HN 1.291 nan 8.310 nan 0.000 0.465 328 L N 2.413 123.588 121.223 -0.079 0.000 2.281 328 L HA 0.618 4.961 4.340 0.004 0.000 0.285 328 L C -0.515 176.339 176.870 -0.027 0.000 1.074 328 L CA -0.317 54.498 54.840 -0.040 0.000 0.817 328 L CB 0.869 42.915 42.059 -0.022 0.000 1.168 328 L HN 0.667 nan 8.230 nan 0.000 0.434 329 V N 7.947 127.849 119.914 -0.020 0.000 2.715 329 V HA 0.209 4.331 4.120 0.004 0.000 0.299 329 V C -1.735 174.355 176.094 -0.007 0.000 1.054 329 V CA -1.164 61.128 62.300 -0.014 0.000 1.077 329 V CB 0.583 32.398 31.823 -0.013 0.000 0.972 329 V HN 0.796 nan 8.190 nan 0.000 0.484 330 P HA 0.063 nan 4.420 nan 0.000 0.260 330 P C -0.748 176.553 177.300 0.001 0.000 1.172 330 P CA 0.646 63.747 63.100 0.001 0.000 0.760 330 P CB 0.270 31.971 31.700 0.002 0.000 0.773 331 S N 3.375 119.077 115.700 0.003 0.000 2.543 331 S HA 0.493 4.965 4.470 0.004 0.000 0.271 331 S C -2.643 171.959 174.600 0.004 0.000 1.148 331 S CA -0.985 57.216 58.200 0.002 0.000 0.914 331 S CB 1.476 64.676 63.200 0.000 0.000 1.096 331 S HN 0.369 nan 8.310 nan 0.000 0.471 332 P HA 0.204 nan 4.420 nan 0.000 0.274 332 P C -0.513 176.790 177.300 0.004 0.000 1.231 332 P CA -0.243 62.859 63.100 0.004 0.000 0.790 332 P CB 0.100 31.802 31.700 0.003 0.000 0.951 333 T N 1.723 116.280 114.554 0.005 0.000 2.905 333 T HA 0.082 4.434 4.350 0.004 0.000 0.299 333 T C 0.234 174.936 174.700 0.004 0.000 1.024 333 T CA 0.347 62.450 62.100 0.005 0.000 1.151 333 T CB -0.410 68.461 68.868 0.006 0.000 0.987 333 T HN 0.567 nan 8.240 nan 0.000 0.535 334 C N 7.030 126.332 119.300 0.002 0.000 2.397 334 C HA 0.613 5.075 4.460 0.004 0.000 0.325 334 C C -0.820 174.171 174.990 0.001 0.000 1.201 334 C CA -1.099 57.920 59.018 0.002 0.000 1.377 334 C CB -0.627 27.113 27.740 -0.001 0.000 2.038 334 C HN 0.741 nan 8.230 nan 0.000 0.457 335 I N 7.785 128.358 120.570 0.005 0.000 2.353 335 I HA 0.477 4.650 4.170 0.004 0.000 0.293 335 I C 0.464 176.588 176.117 0.010 0.000 0.992 335 I CA -0.202 61.102 61.300 0.007 0.000 1.268 335 I CB 0.848 38.854 38.000 0.010 0.000 1.387 335 I HN 0.733 nan 8.210 nan 0.000 0.478 336 I N 3.594 124.170 120.570 0.010 0.000 3.237 336 I HA 0.765 4.937 4.170 0.004 0.000 0.308 336 I C -0.701 175.437 176.117 0.036 0.000 1.093 336 I CA -1.093 60.221 61.300 0.023 0.000 1.001 336 I CB 2.095 40.106 38.000 0.018 0.000 1.245 336 I HN 0.095 nan 8.210 nan 0.000 0.485 337 V N 1.170 121.123 119.914 0.064 0.000 2.459 337 V HA 0.909 5.031 4.120 0.004 0.000 0.295 337 V C 0.399 176.561 176.094 0.112 0.000 1.029 337 V CA 0.270 62.620 62.300 0.084 0.000 0.874 337 V CB 0.731 32.615 31.823 0.103 0.000 0.985 337 V HN 1.146 nan 8.190 nan 0.000 0.438 338 G N 3.233 112.046 108.800 0.021 0.000 2.427 338 G HA2 0.477 4.440 3.960 0.004 0.000 0.306 338 G HA3 0.477 4.440 3.960 0.004 0.000 0.306 338 G C -2.189 172.522 174.900 -0.314 0.000 1.280 338 G CA -0.768 44.256 45.100 -0.127 0.000 0.837 338 G HN 0.608 nan 8.290 nan 0.000 0.482 339 L N 1.621 122.781 121.223 -0.104 0.000 2.277 339 L HA 0.592 4.934 4.340 0.004 0.000 0.284 339 L C -1.541 175.334 176.870 0.008 0.000 1.028 339 L CA -2.056 52.729 54.840 -0.092 0.000 0.835 339 L CB 1.950 43.982 42.059 -0.045 0.000 1.215 339 L HN 0.238 nan 8.230 nan 0.000 0.425 340 P HA -0.083 nan 4.420 nan 0.000 0.217 340 P C 1.285 178.587 177.300 0.005 0.000 1.151 340 P CA 1.530 64.625 63.100 -0.008 0.000 0.828 340 P CB 0.209 31.908 31.700 -0.002 0.000 0.788 341 A N 0.184 123.016 122.820 0.019 0.000 1.883 341 A HA -0.102 4.220 4.320 0.004 0.000 0.217 341 A C 2.527 180.134 177.584 0.039 0.000 1.186 341 A CA 2.207 54.261 52.037 0.028 0.000 0.624 341 A CB -1.931 17.088 19.000 0.033 0.000 0.822 341 A HN 0.283 nan 8.150 nan 0.000 0.444 342 G N -0.364 108.471 108.800 0.058 0.000 2.402 342 G HA2 -0.118 3.844 3.960 0.004 0.000 0.216 342 G HA3 -0.118 3.844 3.960 0.004 0.000 0.216 342 G C 1.565 176.492 174.900 0.046 0.000 1.162 342 G CA 0.977 46.130 45.100 0.089 0.000 0.777 342 G HN 0.427 nan 8.290 nan 0.000 0.539 343 L N -0.101 121.109 121.223 -0.021 0.000 2.046 343 L HA -0.036 4.306 4.340 0.004 0.000 0.208 343 L C 2.896 179.742 176.870 -0.040 0.000 1.077 343 L CA 1.324 56.101 54.840 -0.104 0.000 0.747 343 L CB -0.301 41.646 42.059 -0.187 0.000 0.896 343 L HN 0.165 nan 8.230 nan 0.000 0.432 344 R N 0.745 121.238 120.500 -0.012 0.000 2.066 344 R HA -0.184 4.158 4.340 0.004 0.000 0.232 344 R C 2.146 178.461 176.300 0.024 0.000 1.131 344 R CA 1.502 57.606 56.100 0.007 0.000 0.955 344 R CB -0.878 29.430 30.300 0.014 0.000 0.851 344 R HN 0.178 nan 8.270 nan 0.000 0.432 345 L N 0.430 121.674 121.223 0.034 0.000 2.043 345 L HA -0.121 4.222 4.340 0.004 0.000 0.212 345 L C 2.130 179.033 176.870 0.054 0.000 1.075 345 L CA 2.395 57.266 54.840 0.051 0.000 0.752 345 L CB -1.004 41.093 42.059 0.064 0.000 0.891 345 L HN 0.316 nan 8.230 nan 0.000 0.432 346 A N -1.364 121.481 122.820 0.043 0.000 1.873 346 A HA -0.123 4.200 4.320 0.004 0.000 0.215 346 A C 2.230 179.835 177.584 0.035 0.000 1.186 346 A CA 1.910 53.973 52.037 0.044 0.000 0.616 346 A CB -1.073 17.942 19.000 0.026 0.000 0.823 346 A HN 0.312 nan 8.150 nan 0.000 0.442 347 V N 0.833 120.759 119.914 0.020 0.000 2.295 347 V HA -0.259 3.863 4.120 0.004 0.000 0.246 347 V C 2.163 178.276 176.094 0.032 0.000 1.049 347 V CA 2.275 64.586 62.300 0.018 0.000 1.024 347 V CB -0.936 30.891 31.823 0.008 0.000 0.648 347 V HN 0.485 nan 8.190 nan 0.000 0.447 348 D N 0.049 120.478 120.400 0.047 0.000 2.123 348 D HA -0.196 4.446 4.640 0.004 0.000 0.196 348 D C 2.102 178.446 176.300 0.073 0.000 0.992 348 D CA 1.500 55.543 54.000 0.071 0.000 0.833 348 D CB -0.508 40.337 40.800 0.076 0.000 0.954 348 D HN 0.514 nan 8.370 nan 0.000 0.455 349 N N 0.257 118.996 118.700 0.065 0.000 2.216 349 N HA -0.109 4.633 4.740 0.004 0.000 0.183 349 N C 1.728 177.260 175.510 0.037 0.000 1.017 349 N CA 0.998 54.088 53.050 0.067 0.000 0.861 349 N CB 0.173 38.706 38.487 0.077 0.000 0.986 349 N HN 0.053 nan 8.380 nan 0.000 0.428 350 A N 1.564 124.398 122.820 0.023 0.000 1.877 350 A HA -0.088 4.235 4.320 0.004 0.000 0.216 350 A C 2.209 179.773 177.584 -0.035 0.000 1.186 350 A CA 0.943 52.979 52.037 -0.003 0.000 0.620 350 A CB -0.650 18.353 19.000 0.005 0.000 0.822 350 A HN 0.318 nan 8.150 nan 0.000 0.443 351 I N -0.151 120.396 120.570 -0.038 0.000 2.226 351 I HA -0.286 3.886 4.170 0.004 0.000 0.245 351 I C 2.942 178.934 176.117 -0.208 0.000 1.100 351 I CA 1.127 62.359 61.300 -0.114 0.000 1.374 351 I CB -0.359 37.597 38.000 -0.073 0.000 1.057 351 I HN 0.351 nan 8.210 nan 0.000 0.413 352 A N 0.673 123.440 122.820 -0.087 0.000 1.930 352 A HA -0.191 4.132 4.320 0.004 0.000 0.217 352 A C 2.148 179.663 177.584 -0.115 0.000 1.175 352 A CA 1.693 53.689 52.037 -0.070 0.000 0.627 352 A CB -0.652 18.410 19.000 0.103 0.000 0.815 352 A HN 0.433 nan 8.150 nan 0.000 0.443 353 N N 0.141 118.818 118.700 -0.038 0.000 2.216 353 N HA -0.082 4.660 4.740 0.004 0.000 0.183 353 N C 2.015 177.500 175.510 -0.042 0.000 1.017 353 N CA 1.231 54.303 53.050 0.038 0.000 0.861 353 N CB -0.303 38.226 38.487 0.070 0.000 0.986 353 N HN 0.448 nan 8.380 nan 0.000 0.428 354 A N 0.933 123.697 122.820 -0.094 0.000 1.908 354 A HA -0.112 4.211 4.320 0.004 0.000 0.218 354 A C 2.506 179.998 177.584 -0.153 0.000 1.181 354 A CA 1.463 53.434 52.037 -0.111 0.000 0.627 354 A CB -0.693 18.234 19.000 -0.122 0.000 0.818 354 A HN 0.112 nan 8.150 nan 0.000 0.445 355 V N -0.129 119.632 119.914 -0.254 0.000 2.302 355 V HA -0.168 3.954 4.120 0.004 0.000 0.243 355 V C 2.393 178.355 176.094 -0.220 0.000 1.036 355 V CA 2.119 64.246 62.300 -0.289 0.000 1.020 355 V CB -0.571 30.909 31.823 -0.572 0.000 0.657 355 V HN 0.525 nan 8.190 nan 0.000 0.453 356 K N -0.888 119.342 120.400 -0.284 0.000 2.116 356 K HA -0.041 4.282 4.320 0.004 0.000 0.203 356 K C 1.956 178.307 176.600 -0.414 0.000 1.052 356 K CA 1.136 57.206 56.287 -0.362 0.000 0.952 356 K CB -0.112 32.109 32.500 -0.466 0.000 0.729 356 K HN 0.562 nan 8.250 nan 0.000 0.446 357 H N -1.429 117.616 119.070 -0.041 0.000 2.681 357 H HA 0.137 4.695 4.556 0.004 0.000 0.268 357 H C 1.920 177.220 175.328 -0.047 0.000 0.967 357 H CA 0.806 56.831 56.048 -0.038 0.000 1.233 357 H CB 0.413 30.151 29.762 -0.041 0.000 1.445 357 H HN 0.254 nan 8.280 nan 0.000 0.494 358 G N 0.032 108.847 108.800 0.024 0.000 2.939 358 G HA2 0.189 4.151 3.960 0.004 0.000 0.210 358 G HA3 0.189 4.151 3.960 0.004 0.000 0.210 358 G C 1.190 176.072 174.900 -0.029 0.000 1.160 358 G CA 0.302 45.398 45.100 -0.007 0.000 0.770 358 G HN 0.527 nan 8.290 nan 0.000 0.543 359 G N -0.094 108.678 108.800 -0.045 0.000 2.283 359 G HA2 0.070 4.032 3.960 0.004 0.000 0.280 359 G HA3 0.070 4.032 3.960 0.004 0.000 0.280 359 G C 0.589 175.455 174.900 -0.056 0.000 1.029 359 G CA 0.422 45.492 45.100 -0.049 0.000 0.840 359 G HN 1.331 nan 8.290 nan 0.000 0.505 360 A N -0.478 122.295 122.820 -0.079 0.000 2.498 360 A HA 0.644 4.966 4.320 0.004 0.000 0.239 360 A C 1.529 179.066 177.584 -0.079 0.000 1.068 360 A CA 1.426 53.415 52.037 -0.079 0.000 0.766 360 A CB 0.342 19.285 19.000 -0.096 0.000 1.003 360 A HN 1.620 nan 8.150 nan 0.000 0.497 361 T N -0.702 113.817 114.554 -0.057 0.000 3.003 361 T HA 0.399 4.752 4.350 0.004 0.000 0.261 361 T C -0.056 174.619 174.700 -0.042 0.000 1.003 361 T CA 0.220 62.293 62.100 -0.044 0.000 0.917 361 T CB -0.184 68.668 68.868 -0.027 0.000 1.084 361 T HN 0.729 nan 8.240 nan 0.000 0.522 362 L N 1.743 122.937 121.223 -0.048 0.000 2.439 362 L HA 0.789 5.131 4.340 0.004 0.000 0.270 362 L C -1.716 175.122 176.870 -0.053 0.000 0.972 362 L CA -0.888 53.926 54.840 -0.043 0.000 0.836 362 L CB 2.271 44.311 42.059 -0.033 0.000 1.255 362 L HN -0.004 nan 8.230 nan 0.000 0.404 363 V N 4.758 124.638 119.914 -0.056 0.000 2.588 363 V HA 0.567 4.689 4.120 0.004 0.000 0.304 363 V C -0.687 175.379 176.094 -0.047 0.000 1.042 363 V CA -0.503 61.762 62.300 -0.058 0.000 0.877 363 V CB 1.933 33.709 31.823 -0.078 0.000 0.996 363 V HN 0.785 nan 8.190 nan 0.000 0.425 364 Q N 4.476 124.253 119.800 -0.039 0.000 2.340 364 Q HA 0.691 5.033 4.340 0.004 0.000 0.268 364 Q C -1.364 174.618 176.000 -0.029 0.000 1.031 364 Q CA -0.590 55.192 55.803 -0.034 0.000 0.804 364 Q CB 2.874 31.596 28.738 -0.027 0.000 1.286 364 Q HN 0.591 nan 8.270 nan 0.000 0.448 365 L N 1.473 122.679 121.223 -0.029 0.000 2.334 365 L HA 0.710 5.052 4.340 0.004 0.000 0.275 365 L C -0.091 176.769 176.870 -0.017 0.000 1.036 365 L CA -0.616 54.211 54.840 -0.022 0.000 0.807 365 L CB 1.596 43.642 42.059 -0.022 0.000 1.231 365 L HN 0.712 nan 8.230 nan 0.000 0.438 366 S N 0.693 116.386 115.700 -0.013 0.000 2.537 366 S HA 0.871 5.344 4.470 0.004 0.000 0.271 366 S C -1.101 173.494 174.600 -0.008 0.000 1.148 366 S CA -0.801 57.393 58.200 -0.010 0.000 0.868 366 S CB 2.091 65.285 63.200 -0.009 0.000 1.115 366 S HN 0.820 nan 8.310 nan 0.000 0.461 367 A N 1.432 124.248 122.820 -0.007 0.000 2.359 367 A HA 0.788 5.110 4.320 0.004 0.000 0.303 367 A C -1.147 176.434 177.584 -0.005 0.000 1.066 367 A CA -0.787 51.246 52.037 -0.007 0.000 0.730 367 A CB 1.552 20.547 19.000 -0.008 0.000 1.211 367 A HN 1.077 nan 8.150 nan 0.000 0.439 368 V N 2.871 122.782 119.914 -0.004 0.000 2.409 368 V HA 0.587 4.709 4.120 0.004 0.000 0.291 368 V C 0.242 176.335 176.094 -0.002 0.000 1.020 368 V CA -0.279 62.019 62.300 -0.003 0.000 0.848 368 V CB 1.584 33.406 31.823 -0.002 0.000 0.990 368 V HN 1.069 nan 8.190 nan 0.000 0.430 369 S N 3.560 119.259 115.700 -0.001 0.000 2.681 369 S HA 0.955 5.427 4.470 0.004 0.000 0.299 369 S C -0.185 174.416 174.600 0.001 0.000 1.113 369 S CA -0.482 57.718 58.200 0.000 0.000 1.013 369 S CB 2.072 65.273 63.200 0.001 0.000 1.076 369 S HN 1.041 nan 8.310 nan 0.000 0.534 370 S N 0.190 115.891 115.700 0.002 0.000 2.688 370 S HA 0.490 4.962 4.470 0.004 0.000 0.275 370 S C 0.353 174.955 174.600 0.004 0.000 1.175 370 S CA -1.191 57.011 58.200 0.003 0.000 0.818 370 S CB 1.001 64.202 63.200 0.002 0.000 1.157 370 S HN 0.654 nan 8.310 nan 0.000 0.482 371 R N 0.252 120.755 120.500 0.004 0.000 2.127 371 R HA -0.028 4.314 4.340 0.004 0.000 0.238 371 R C 2.403 178.707 176.300 0.006 0.000 1.134 371 R CA 1.577 57.680 56.100 0.005 0.000 0.975 371 R CB -0.910 29.393 30.300 0.004 0.000 0.865 371 R HN 0.755 nan 8.270 nan 0.000 0.447 372 A N 0.298 123.121 122.820 0.005 0.000 2.019 372 A HA 0.117 4.440 4.320 0.004 0.000 0.219 372 A C 1.230 178.819 177.584 0.009 0.000 1.164 372 A CA 1.616 53.656 52.037 0.006 0.000 0.644 372 A CB -0.176 18.826 19.000 0.004 0.000 0.805 372 A HN 0.524 nan 8.150 nan 0.000 0.449 373 G N -2.778 106.027 108.800 0.008 0.000 2.295 373 G HA2 0.310 4.272 3.960 0.004 0.000 0.155 373 G HA3 0.310 4.272 3.960 0.004 0.000 0.155 373 G C -0.802 174.101 174.900 0.004 0.000 1.307 373 G CA 0.095 45.201 45.100 0.009 0.000 1.140 373 G HN 1.154 nan 8.290 nan 0.000 0.470 374 V N 0.625 120.539 119.914 0.001 0.000 2.789 374 V HA 0.782 4.904 4.120 0.004 0.000 0.311 374 V C -1.008 175.082 176.094 -0.008 0.000 1.073 374 V CA -0.390 61.907 62.300 -0.005 0.000 0.921 374 V CB 1.799 33.617 31.823 -0.009 0.000 1.009 374 V HN 0.887 nan 8.190 nan 0.000 0.426 375 E N 5.448 125.644 120.200 -0.007 0.000 2.102 375 E HA 0.467 4.820 4.350 0.004 0.000 0.263 375 E C -1.088 175.506 176.600 -0.009 0.000 0.894 375 E CA -0.516 55.879 56.400 -0.007 0.000 0.746 375 E CB 1.128 30.826 29.700 -0.004 0.000 1.129 375 E HN 0.670 nan 8.360 nan 0.000 0.416 376 I N 3.428 123.991 120.570 -0.012 0.000 2.342 376 I HA 0.388 4.560 4.170 0.004 0.000 0.291 376 I C 0.015 176.130 176.117 -0.004 0.000 1.010 376 I CA -0.263 61.030 61.300 -0.012 0.000 1.308 376 I CB 1.514 39.501 38.000 -0.022 0.000 1.400 376 I HN 0.486 nan 8.210 nan 0.000 0.488 377 A N 7.253 130.071 122.820 -0.004 0.000 2.386 377 A HA 0.850 5.173 4.320 0.004 0.000 0.311 377 A C -0.908 176.674 177.584 -0.004 0.000 1.068 377 A CA -0.456 51.581 52.037 0.001 0.000 0.743 377 A CB 0.983 19.984 19.000 0.000 0.000 1.258 377 A HN 0.574 nan 8.150 nan 0.000 0.429 378 I N 2.095 122.664 120.570 -0.002 0.000 2.405 378 I HA 0.295 4.467 4.170 0.004 0.000 0.280 378 I C -1.049 175.059 176.117 -0.016 0.000 1.027 378 I CA 0.171 61.464 61.300 -0.011 0.000 1.161 378 I CB 1.542 39.536 38.000 -0.011 0.000 1.300 378 I HN 0.547 nan 8.210 nan 0.000 0.463 379 D N 4.588 124.976 120.400 -0.021 0.000 2.192 379 D HA 0.523 5.165 4.640 0.004 0.000 0.246 379 D C -0.814 175.466 176.300 -0.033 0.000 1.042 379 D CA -0.275 53.711 54.000 -0.023 0.000 0.847 379 D CB 1.342 42.131 40.800 -0.019 0.000 1.186 379 D HN 0.603 nan 8.370 nan 0.000 0.461 380 D N -0.620 119.758 120.400 -0.036 0.000 2.523 380 D HA 0.275 4.918 4.640 0.004 0.000 0.236 380 D C -0.220 176.057 176.300 -0.038 0.000 1.094 380 D CA -0.888 53.085 54.000 -0.045 0.000 0.942 380 D CB 0.748 41.513 40.800 -0.060 0.000 1.447 380 D HN 0.162 nan 8.370 nan 0.000 0.479 381 N N -0.205 118.472 118.700 -0.039 0.000 2.321 381 N HA 0.214 4.956 4.740 0.004 0.000 0.242 381 N C 0.453 175.943 175.510 -0.032 0.000 1.141 381 N CA -0.525 52.506 53.050 -0.031 0.000 0.864 381 N CB 0.423 38.893 38.487 -0.028 0.000 1.100 381 N HN 0.499 nan 8.380 nan 0.000 0.510 382 G N 0.093 108.870 108.800 -0.038 0.000 2.494 382 G HA2 0.173 4.135 3.960 0.004 0.000 0.270 382 G HA3 0.173 4.135 3.960 0.004 0.000 0.270 382 G C 0.650 175.534 174.900 -0.027 0.000 1.423 382 G CA -0.286 44.792 45.100 -0.036 0.000 1.055 382 G HN 0.185 nan 8.290 nan 0.000 0.536 383 S N -0.438 115.248 115.700 -0.023 0.000 2.419 383 S HA 0.180 4.652 4.470 0.004 0.000 0.235 383 S C 1.459 176.046 174.600 -0.023 0.000 1.019 383 S CA 1.275 59.464 58.200 -0.019 0.000 0.982 383 S CB -0.834 62.358 63.200 -0.014 0.000 0.789 383 S HN 1.921 nan 8.310 nan 0.000 0.490 384 G N 0.091 108.874 108.800 -0.028 0.000 2.725 384 G HA2 -0.133 3.829 3.960 0.004 0.000 0.220 384 G HA3 -0.133 3.829 3.960 0.004 0.000 0.220 384 G C -0.860 174.016 174.900 -0.039 0.000 1.357 384 G CA -0.568 44.513 45.100 -0.032 0.000 0.866 384 G HN 0.603 nan 8.290 nan 0.000 0.548 385 V N 1.848 121.736 119.914 -0.043 0.000 2.483 385 V HA 0.533 4.655 4.120 0.004 0.000 0.297 385 V C -1.862 174.212 176.094 -0.034 0.000 1.027 385 V CA -1.091 61.178 62.300 -0.052 0.000 0.855 385 V CB 1.861 33.634 31.823 -0.084 0.000 0.995 385 V HN 0.747 nan 8.190 nan 0.000 0.424 386 P HA 0.057 nan 4.420 nan 0.000 0.266 386 P C 0.980 178.271 177.300 -0.014 0.000 1.195 386 P CA 0.128 63.217 63.100 -0.019 0.000 0.768 386 P CB 0.742 32.432 31.700 -0.018 0.000 0.838 387 E N 2.414 122.610 120.200 -0.006 0.000 2.147 387 E HA -0.206 4.146 4.350 0.004 0.000 0.199 387 E C 1.624 178.227 176.600 0.005 0.000 1.005 387 E CA 1.749 58.151 56.400 0.002 0.000 0.810 387 E CB -0.625 29.078 29.700 0.004 0.000 0.736 387 E HN 0.669 nan 8.360 nan 0.000 0.460 388 G N -0.438 108.362 108.800 -0.000 0.000 3.088 388 G HA2 -0.065 3.897 3.960 0.004 0.000 0.212 388 G HA3 -0.065 3.897 3.960 0.004 0.000 0.212 388 G C 0.667 175.566 174.900 -0.002 0.000 1.173 388 G CA -0.041 45.060 45.100 0.002 0.000 0.779 388 G HN 0.283 nan 8.290 nan 0.000 0.540 389 E N -0.256 119.938 120.200 -0.010 0.000 2.526 389 E HA 0.108 4.460 4.350 0.004 0.000 0.208 389 E C 2.072 178.653 176.600 -0.031 0.000 0.997 389 E CA -0.420 55.967 56.400 -0.023 0.000 0.961 389 E CB 0.394 30.072 29.700 -0.037 0.000 1.030 389 E HN 0.292 nan 8.360 nan 0.000 0.483 390 R N 1.229 121.724 120.500 -0.008 0.000 2.073 390 R HA -0.181 4.161 4.340 0.004 0.000 0.234 390 R C 2.406 178.762 176.300 0.094 0.000 1.134 390 R CA 1.645 57.752 56.100 0.011 0.000 0.952 390 R CB -0.236 30.115 30.300 0.085 0.000 0.850 390 R HN 0.145 nan 8.270 nan 0.000 0.433 391 Q N 1.003 120.867 119.800 0.108 0.000 2.084 391 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 391 Q C 2.019 178.071 176.000 0.087 0.000 0.978 391 Q CA 1.600 57.483 55.803 0.133 0.000 0.844 391 Q CB 0.060 28.842 28.738 0.073 0.000 0.898 391 Q HN 0.181 nan 8.270 nan 0.000 0.426 392 V N 0.286 120.216 119.914 0.027 0.000 2.343 392 V HA -0.236 3.886 4.120 0.004 0.000 0.247 392 V C 2.356 178.425 176.094 -0.041 0.000 1.051 392 V CA 1.441 63.739 62.300 -0.003 0.000 1.036 392 V CB -0.294 31.519 31.823 -0.016 0.000 0.654 392 V HN 0.291 nan 8.190 nan 0.000 0.451 393 V N -0.730 119.128 119.914 -0.093 0.000 2.287 393 V HA -0.256 3.867 4.120 0.004 0.000 0.248 393 V C 2.164 178.115 176.094 -0.239 0.000 1.053 393 V CA 2.228 64.404 62.300 -0.205 0.000 1.027 393 V CB -0.715 30.927 31.823 -0.302 0.000 0.646 393 V HN 0.480 nan 8.190 nan 0.000 0.447 394 F N 0.385 120.281 119.950 -0.089 0.000 2.365 394 F HA -0.074 4.455 4.527 0.003 0.000 0.300 394 F C 2.304 178.006 175.800 -0.164 0.000 1.090 394 F CA 1.141 59.069 58.000 -0.120 0.000 1.408 394 F CB -0.408 38.540 39.000 -0.087 0.000 1.060 394 F HN 0.255 nan 8.300 nan 0.000 0.534 395 E N -0.424 119.800 120.200 0.042 0.000 2.482 395 E HA -0.003 4.349 4.350 0.004 0.000 0.196 395 E C 0.480 177.029 176.600 -0.084 0.000 1.047 395 E CA 0.213 56.601 56.400 -0.021 0.000 0.869 395 E CB 0.180 29.890 29.700 0.016 0.000 0.836 395 E HN 0.262 nan 8.360 nan 0.000 0.520 396 R N 0.321 120.741 120.500 -0.133 0.000 2.637 396 R HA 0.340 4.682 4.340 0.004 0.000 0.291 396 R C -0.811 175.358 176.300 -0.217 0.000 0.963 396 R CA -0.672 55.367 56.100 -0.102 0.000 0.901 396 R CB 1.195 31.458 30.300 -0.062 0.000 1.160 396 R HN -0.090 nan 8.270 nan 0.000 0.457 397 F N 1.046 121.002 119.950 0.009 0.000 2.412 397 F HA 0.109 4.638 4.527 0.002 0.000 0.348 397 F C 1.453 177.253 175.800 0.001 0.000 1.102 397 F CA -0.005 58.005 58.000 0.016 0.000 1.196 397 F CB 1.082 40.096 39.000 0.025 0.000 1.144 397 F HN 0.509 nan 8.300 nan 0.000 0.541 411 G N 4.078 112.777 108.800 -0.169 0.000 2.741 411 G HA2 0.572 4.534 3.960 0.004 0.000 0.293 411 G HA3 0.572 4.534 3.960 0.004 0.000 0.293 411 G C -0.562 174.252 174.900 -0.143 0.000 1.457 411 G CA -0.483 44.527 45.100 -0.150 0.000 1.098 411 G HN 0.519 nan 8.290 nan 0.000 0.536 412 L N 2.400 123.491 121.223 -0.220 0.000 2.965 412 L HA 0.213 4.556 4.340 0.004 0.000 0.254 412 L C 2.311 179.131 176.870 -0.084 0.000 1.220 412 L CA -0.027 54.712 54.840 -0.168 0.000 1.023 412 L CB 0.763 42.601 42.059 -0.368 0.000 1.355 412 L HN 0.670 nan 8.230 nan 0.000 0.545 413 A N 0.502 123.134 122.820 -0.313 0.000 1.978 413 A HA -0.177 4.145 4.320 0.004 0.000 0.220 413 A C 2.162 179.508 177.584 -0.396 0.000 1.170 413 A CA 1.471 53.164 52.037 -0.574 0.000 0.636 413 A CB -0.322 17.746 19.000 -1.554 0.000 0.810 413 A HN 0.448 nan 8.150 nan 0.000 0.448 414 L N -0.594 120.528 121.223 -0.169 0.000 2.083 414 L HA -0.175 4.167 4.340 0.004 0.000 0.209 414 L C 2.531 179.455 176.870 0.090 0.000 1.083 414 L CA 1.173 56.080 54.840 0.113 0.000 0.752 414 L CB -0.518 41.654 42.059 0.187 0.000 0.899 414 L HN 0.292 nan 8.230 nan 0.000 0.433 415 V N -0.027 119.935 119.914 0.080 0.000 2.295 415 V HA -0.293 3.829 4.120 0.004 0.000 0.246 415 V C 2.771 178.921 176.094 0.094 0.000 1.049 415 V CA 1.808 64.174 62.300 0.110 0.000 1.024 415 V CB -1.064 30.855 31.823 0.161 0.000 0.648 415 V HN 0.484 nan 8.190 nan 0.000 0.447 416 A N -0.767 122.114 122.820 0.101 0.000 1.908 416 A HA -0.342 3.981 4.320 0.004 0.000 0.218 416 A C 2.286 179.873 177.584 0.004 0.000 1.181 416 A CA 2.346 54.373 52.037 -0.017 0.000 0.627 416 A CB -0.629 18.343 19.000 -0.046 0.000 0.818 416 A HN 0.612 nan 8.150 nan 0.000 0.445 417 Q N -1.317 118.509 119.800 0.042 0.000 2.061 417 Q HA -0.245 4.097 4.340 0.004 0.000 0.204 417 Q C 2.278 178.341 176.000 0.104 0.000 0.984 417 Q CA 1.714 57.569 55.803 0.086 0.000 0.846 417 Q CB -0.146 28.683 28.738 0.151 0.000 0.902 417 Q HN 0.631 nan 8.270 nan 0.000 0.421 418 Q N -0.325 119.547 119.800 0.119 0.000 2.079 418 Q HA -0.105 4.238 4.340 0.004 0.000 0.200 418 Q C 1.994 178.121 176.000 0.212 0.000 0.974 418 Q CA 1.362 57.269 55.803 0.173 0.000 0.840 418 Q CB -0.448 28.367 28.738 0.129 0.000 0.898 418 Q HN 0.466 nan 8.270 nan 0.000 0.430 419 A N 0.827 123.708 122.820 0.100 0.000 1.883 419 A HA -0.274 4.048 4.320 0.004 0.000 0.217 419 A C 2.135 179.774 177.584 0.093 0.000 1.186 419 A CA 1.904 53.984 52.037 0.072 0.000 0.624 419 A CB -0.569 18.425 19.000 -0.009 0.000 0.822 419 A HN 0.312 nan 8.150 nan 0.000 0.444 420 Q N -0.433 119.401 119.800 0.056 0.000 2.124 420 Q HA -0.022 4.320 4.340 0.004 0.000 0.202 420 Q C 1.916 177.951 176.000 0.059 0.000 0.977 420 Q CA 1.325 57.152 55.803 0.040 0.000 0.850 420 Q CB -0.386 28.363 28.738 0.018 0.000 0.901 420 Q HN 0.700 nan 8.270 nan 0.000 0.429 421 L N -0.779 120.495 121.223 0.086 0.000 2.362 421 L HA -0.142 4.200 4.340 0.004 0.000 0.219 421 L C 0.873 177.709 176.870 -0.057 0.000 1.134 421 L CA 0.818 55.672 54.840 0.023 0.000 0.807 421 L CB -0.079 41.999 42.059 0.031 0.000 0.927 421 L HN 0.314 nan 8.230 nan 0.000 0.447 422 H N -0.917 118.205 119.070 0.087 0.000 2.505 422 H HA 0.248 4.804 4.556 0.001 0.000 0.286 422 H C 1.404 176.767 175.328 0.059 0.000 1.072 422 H CA 0.309 56.415 56.048 0.097 0.000 1.141 422 H CB 0.397 30.186 29.762 0.045 0.000 1.550 422 H HN 0.206 nan 8.280 nan 0.000 0.547 423 G N 0.402 109.258 108.800 0.094 0.000 2.203 423 G HA2 -0.244 3.719 3.960 0.004 0.000 0.263 423 G HA3 -0.244 3.719 3.960 0.004 0.000 0.263 423 G C 0.617 175.546 174.900 0.047 0.000 1.012 423 G CA 0.424 45.556 45.100 0.054 0.000 0.749 423 G HN 0.747 nan 8.290 nan 0.000 0.512 424 G N -1.687 107.146 108.800 0.055 0.000 3.209 424 G HA2 0.979 4.941 3.960 0.004 0.000 0.236 424 G HA3 0.979 4.941 3.960 0.004 0.000 0.236 424 G C -0.149 174.745 174.900 -0.011 0.000 1.329 424 G CA 0.587 45.701 45.100 0.023 0.000 1.015 424 G HN 1.350 nan 8.290 nan 0.000 0.571 425 T N -3.298 111.234 114.554 -0.038 0.000 2.896 425 T HA 0.752 5.104 4.350 0.004 0.000 0.297 425 T C -0.632 173.997 174.700 -0.119 0.000 1.108 425 T CA -0.327 61.717 62.100 -0.092 0.000 1.004 425 T CB 1.870 70.680 68.868 -0.096 0.000 1.159 425 T HN 1.458 nan 8.240 nan 0.000 0.499 426 A N 1.529 124.206 122.820 -0.238 0.000 2.331 426 A HA 0.885 5.207 4.320 0.004 0.000 0.320 426 A C 0.042 177.379 177.584 -0.411 0.000 1.138 426 A CA -0.705 51.178 52.037 -0.256 0.000 0.790 426 A CB 0.998 19.853 19.000 -0.243 0.000 1.206 426 A HN 1.478 nan 8.150 nan 0.000 0.470 427 S N 1.245 116.900 115.700 -0.074 0.000 2.651 427 S HA 0.831 5.303 4.470 0.004 0.000 0.279 427 S C -0.993 173.779 174.600 0.286 0.000 1.148 427 S CA -0.746 57.492 58.200 0.063 0.000 0.837 427 S CB 1.104 64.304 63.200 -0.000 0.000 1.138 427 S HN 0.619 nan 8.310 nan 0.000 0.478 428 L N 0.841 122.248 121.223 0.307 0.000 2.346 428 L HA 0.682 5.024 4.340 0.004 0.000 0.274 428 L C -0.153 176.769 176.870 0.088 0.000 1.007 428 L CA -0.325 54.616 54.840 0.169 0.000 0.818 428 L CB 1.856 43.977 42.059 0.104 0.000 1.284 428 L HN 0.817 nan 8.230 nan 0.000 0.424 429 E N 1.444 121.673 120.200 0.048 0.000 2.445 429 E HA 0.398 4.750 4.350 0.004 0.000 0.273 429 E C -1.366 175.240 176.600 0.011 0.000 0.961 429 E CA -1.092 55.324 56.400 0.027 0.000 0.807 429 E CB 1.752 31.465 29.700 0.023 0.000 1.362 429 E HN 0.463 nan 8.360 nan 0.000 0.453 430 N N 0.757 119.460 118.700 0.005 0.000 2.479 430 N HA 0.134 4.876 4.740 0.004 0.000 0.285 430 N C -0.740 174.768 175.510 -0.004 0.000 1.075 430 N CA -0.176 52.873 53.050 -0.003 0.000 0.967 430 N CB 1.719 40.204 38.487 -0.004 0.000 1.137 430 N HN 0.218 nan 8.380 nan 0.000 0.472 431 S N 1.571 117.266 115.700 -0.008 0.000 2.584 431 S HA 0.250 4.722 4.470 0.004 0.000 0.273 431 S C -1.334 173.261 174.600 -0.009 0.000 1.311 431 S CA -1.465 56.730 58.200 -0.009 0.000 1.034 431 S CB 0.605 63.796 63.200 -0.015 0.000 0.939 431 S HN 0.344 nan 8.310 nan 0.000 0.513 432 P HA -0.009 nan 4.420 nan 0.000 0.231 432 P C 0.852 178.145 177.300 -0.011 0.000 1.158 432 P CA 0.810 63.905 63.100 -0.008 0.000 0.763 432 P CB -0.020 31.676 31.700 -0.007 0.000 0.805 433 L N -2.175 119.040 121.223 -0.013 0.000 2.558 433 L HA 0.232 4.574 4.340 0.004 0.000 0.225 433 L C 1.824 178.684 176.870 -0.017 0.000 1.128 433 L CA 0.871 55.701 54.840 -0.016 0.000 0.868 433 L CB -0.671 41.376 42.059 -0.020 0.000 1.006 433 L HN 0.129 nan 8.230 nan 0.000 0.454 434 G N -0.723 108.068 108.800 -0.015 0.000 2.278 434 G HA2 -0.199 3.763 3.960 0.004 0.000 0.210 434 G HA3 -0.199 3.763 3.960 0.004 0.000 0.210 434 G C 0.527 175.416 174.900 -0.018 0.000 1.000 434 G CA -0.204 44.887 45.100 -0.015 0.000 0.635 434 G HN 0.463 nan 8.290 nan 0.000 0.495 435 G N 0.269 109.056 108.800 -0.022 0.000 3.310 435 G HA2 0.792 4.755 3.960 0.004 0.000 0.176 435 G HA3 0.792 4.755 3.960 0.004 0.000 0.176 435 G C 0.373 175.257 174.900 -0.025 0.000 1.307 435 G CA 0.551 45.636 45.100 -0.026 0.000 0.935 435 G HN 1.494 nan 8.290 nan 0.000 0.628 436 A N -0.547 122.254 122.820 -0.032 0.000 2.304 436 A HA 0.705 5.027 4.320 0.004 0.000 0.301 436 A C 0.136 177.707 177.584 -0.022 0.000 1.132 436 A CA -0.465 51.553 52.037 -0.031 0.000 0.819 436 A CB 0.673 19.643 19.000 -0.049 0.000 1.094 436 A HN 0.549 nan 8.150 nan 0.000 0.492 437 R N 2.214 122.709 120.500 -0.010 0.000 2.288 437 R HA 0.491 4.833 4.340 0.004 0.000 0.326 437 R C -1.636 174.676 176.300 0.020 0.000 0.959 437 R CA -0.570 55.530 56.100 0.001 0.000 0.834 437 R CB 0.682 30.985 30.300 0.004 0.000 1.157 437 R HN 0.601 nan 8.270 nan 0.000 0.470 438 L N 5.776 127.014 121.223 0.024 0.000 2.275 438 L HA 0.433 4.775 4.340 0.004 0.000 0.288 438 L C -1.337 175.571 176.870 0.063 0.000 1.046 438 L CA -0.384 54.496 54.840 0.067 0.000 0.805 438 L CB 1.806 43.898 42.059 0.055 0.000 1.193 438 L HN 0.384 nan 8.230 nan 0.000 0.426 439 V N 6.623 126.584 119.914 0.078 0.000 2.409 439 V HA 0.457 4.580 4.120 0.004 0.000 0.291 439 V C -0.181 175.930 176.094 0.029 0.000 1.020 439 V CA -0.627 61.697 62.300 0.039 0.000 0.848 439 V CB 1.514 33.352 31.823 0.025 0.000 0.990 439 V HN 0.577 nan 8.190 nan 0.000 0.430 440 L N 5.587 126.817 121.223 0.011 0.000 2.305 440 L HA 0.651 4.993 4.340 0.004 0.000 0.284 440 L C -0.084 176.776 176.870 -0.016 0.000 1.013 440 L CA -0.644 54.192 54.840 -0.008 0.000 0.819 440 L CB 1.568 43.619 42.059 -0.013 0.000 1.227 440 L HN 0.563 nan 8.230 nan 0.000 0.417 441 R N 4.777 125.266 120.500 -0.019 0.000 2.310 441 R HA 0.706 5.048 4.340 0.004 0.000 0.324 441 R C -1.150 175.146 176.300 -0.006 0.000 0.955 441 R CA -0.493 55.599 56.100 -0.013 0.000 0.830 441 R CB 1.514 31.805 30.300 -0.014 0.000 1.154 441 R HN 0.515 nan 8.270 nan 0.000 0.458 442 L N 4.431 125.653 121.223 -0.002 0.000 2.365 442 L HA 0.567 4.909 4.340 0.004 0.000 0.273 442 L C -2.129 174.755 176.870 0.024 0.000 1.000 442 L CA -2.541 52.308 54.840 0.016 0.000 0.819 442 L CB 2.140 44.198 42.059 -0.002 0.000 1.284 442 L HN 0.358 nan 8.230 nan 0.000 0.418 443 P HA 0.096 nan 4.420 nan 0.000 0.271 443 P C -0.138 177.186 177.300 0.040 0.000 1.218 443 P CA -0.089 63.033 63.100 0.035 0.000 0.780 443 P CB 0.962 32.686 31.700 0.040 0.000 0.901 444 G N 2.641 111.458 108.800 0.029 0.000 2.537 444 G HA2 0.356 4.318 3.960 0.004 0.000 0.273 444 G HA3 0.356 4.318 3.960 0.004 0.000 0.273 444 G C -1.340 173.579 174.900 0.032 0.000 1.189 444 G CA -1.051 44.065 45.100 0.027 0.000 0.881 444 G HN 0.390 nan 8.290 nan 0.000 0.535 445 P HA 0.133 nan 4.420 nan 0.000 0.255 445 P C 0.470 177.785 177.300 0.025 0.000 1.248 445 P CA 0.149 63.269 63.100 0.035 0.000 0.807 445 P CB 0.669 32.391 31.700 0.037 0.000 1.150 446 S N 0.000 115.712 115.700 0.020 0.000 2.498 446 S HA 0.000 4.472 4.470 0.004 0.000 0.327 446 S CA 0.000 58.209 58.200 0.015 0.000 1.107 446 S CB 0.000 63.208 63.200 0.013 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517