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 3kpd_1_B DATA FIRST_RESID 388 DATA SEQUENCE TLVKDILSKP PITAHSNISI MEAAKILIKH NINHLPIVDE HGKLVGIITS DATA SEQUENCE WDIAKALAQN KKTIEEIMTR NVITAHEDEP VDHVAIKMSK YNISGVPVVD DATA SEQUENCE DYRRVVGIVT SEDISRLFGG K 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 388 T HA 0.000 nan 4.350 nan 0.000 0.228 388 T C 0.000 174.695 174.700 -0.008 0.000 1.109 388 T CA 0.000 62.100 62.100 0.001 0.000 1.349 388 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 389 L N 1.030 122.243 121.223 -0.018 0.000 2.313 389 L HA 0.722 5.060 4.340 -0.004 0.000 0.268 389 L C 1.314 178.163 176.870 -0.036 0.000 1.010 389 L CA -0.431 54.388 54.840 -0.034 0.000 0.814 389 L CB 1.786 43.824 42.059 -0.036 0.000 1.304 389 L HN 0.510 nan 8.230 nan 0.000 0.441 390 V N 1.237 121.120 119.914 -0.052 0.000 2.453 390 V HA -0.199 3.919 4.120 -0.004 0.000 0.247 390 V C 2.184 178.240 176.094 -0.063 0.000 1.048 390 V CA 1.877 64.144 62.300 -0.056 0.000 1.049 390 V CB -0.808 30.972 31.823 -0.072 0.000 0.672 390 V HN 0.945 nan 8.190 nan 0.000 0.457 391 K N 1.868 122.222 120.400 -0.076 0.000 2.097 391 K HA -0.221 4.096 4.320 -0.004 0.000 0.206 391 K C 1.173 177.747 176.600 -0.044 0.000 1.049 391 K CA 2.180 58.425 56.287 -0.070 0.000 0.933 391 K CB -0.540 31.914 32.500 -0.076 0.000 0.717 391 K HN 0.611 nan 8.250 nan 0.000 0.442 392 D N -0.153 120.227 120.400 -0.033 0.000 2.328 392 D HA 0.028 4.665 4.640 -0.004 0.000 0.221 392 D C 1.190 177.480 176.300 -0.016 0.000 1.072 392 D CA -0.024 53.963 54.000 -0.022 0.000 0.850 392 D CB 0.338 41.127 40.800 -0.017 0.000 0.922 392 D HN 0.160 nan 8.370 nan 0.000 0.516 393 I N -0.095 120.463 120.570 -0.019 0.000 4.070 393 I HA 0.155 4.322 4.170 -0.004 0.000 0.328 393 I C 0.146 176.253 176.117 -0.016 0.000 1.298 393 I CA -0.325 60.967 61.300 -0.013 0.000 1.173 393 I CB -0.115 37.880 38.000 -0.008 0.000 1.051 393 I HN 0.070 nan 8.210 nan 0.000 0.409 394 L N 1.552 122.761 121.223 -0.024 0.000 2.363 394 L HA 0.089 4.426 4.340 -0.004 0.000 0.286 394 L C 1.464 178.323 176.870 -0.018 0.000 1.106 394 L CA 0.452 55.277 54.840 -0.026 0.000 0.859 394 L CB 0.486 42.523 42.059 -0.037 0.000 1.223 394 L HN 0.113 nan 8.230 nan 0.000 0.446 395 S N 2.470 118.163 115.700 -0.011 0.000 2.526 395 S HA 0.218 4.685 4.470 -0.004 0.000 0.220 395 S C 0.460 175.059 174.600 -0.003 0.000 1.017 395 S CA -0.404 57.793 58.200 -0.006 0.000 0.930 395 S CB 0.265 63.465 63.200 -0.000 0.000 0.856 395 S HN 0.456 nan 8.310 nan 0.000 0.497 396 K N 1.311 121.708 120.400 -0.004 0.000 2.328 396 K HA 0.664 4.981 4.320 -0.004 0.000 0.246 396 K C -3.412 173.181 176.600 -0.010 0.000 0.955 396 K CA -2.036 54.250 56.287 -0.002 0.000 0.817 396 K CB -0.108 32.396 32.500 0.006 0.000 1.208 396 K HN -0.075 nan 8.250 nan 0.000 0.432 397 P HA 0.241 nan 4.420 nan 0.000 0.271 397 P C -2.295 174.984 177.300 -0.034 0.000 1.216 397 P CA -0.759 62.329 63.100 -0.019 0.000 0.776 397 P CB -0.210 31.482 31.700 -0.014 0.000 0.881 398 P HA 0.293 nan 4.420 nan 0.000 0.274 398 P C -0.705 176.545 177.300 -0.083 0.000 1.246 398 P CA 0.047 63.117 63.100 -0.051 0.000 0.795 398 P CB 0.914 32.591 31.700 -0.038 0.000 1.006 399 I N 0.541 121.052 120.570 -0.100 0.000 2.533 399 I HA 0.426 4.593 4.170 -0.004 0.000 0.290 399 I C -0.169 175.880 176.117 -0.113 0.000 1.056 399 I CA -0.274 60.931 61.300 -0.159 0.000 1.057 399 I CB 2.327 40.175 38.000 -0.254 0.000 1.240 399 I HN 0.457 nan 8.210 nan 0.000 0.423 400 T N 2.052 116.534 114.554 -0.120 0.000 2.840 400 T HA 0.878 5.226 4.350 -0.004 0.000 0.317 400 T C -0.945 173.666 174.700 -0.148 0.000 1.401 400 T CA -0.863 61.173 62.100 -0.105 0.000 1.028 400 T CB 2.118 70.930 68.868 -0.093 0.000 1.317 400 T HN 0.744 nan 8.240 nan 0.000 0.495 401 A N 0.813 123.546 122.820 -0.145 0.000 2.527 401 A HA 0.837 5.154 4.320 -0.004 0.000 0.293 401 A C -0.704 176.760 177.584 -0.201 0.000 1.117 401 A CA -0.943 50.973 52.037 -0.202 0.000 0.723 401 A CB 0.904 19.852 19.000 -0.087 0.000 1.313 401 A HN 0.927 nan 8.150 nan 0.000 0.411 402 H N 0.355 119.426 119.070 0.002 0.000 2.509 402 H HA 0.278 4.832 4.556 -0.003 0.000 0.360 402 H C 1.641 176.972 175.328 0.006 0.000 1.398 402 H CA 0.377 56.426 56.048 0.002 0.000 1.429 402 H CB 0.844 30.604 29.762 -0.004 0.000 1.611 402 H HN 0.735 nan 8.280 nan 0.000 0.606 403 S N -0.382 115.409 115.700 0.152 0.000 2.489 403 S HA -0.170 4.298 4.470 -0.004 0.000 0.228 403 S C 1.309 175.948 174.600 0.066 0.000 0.995 403 S CA 0.842 59.090 58.200 0.080 0.000 0.934 403 S CB -0.598 62.637 63.200 0.058 0.000 0.771 403 S HN 0.745 nan 8.310 nan 0.000 0.522 404 N N 1.941 120.690 118.700 0.082 0.000 2.573 404 N HA -0.010 4.728 4.740 -0.004 0.000 0.187 404 N C 0.672 176.210 175.510 0.047 0.000 1.107 404 N CA 0.418 53.500 53.050 0.054 0.000 0.918 404 N CB -0.679 37.839 38.487 0.050 0.000 0.966 404 N HN 0.828 nan 8.380 nan 0.000 0.448 405 I N -1.169 119.431 120.570 0.051 0.000 2.713 405 I HA 0.323 4.490 4.170 -0.004 0.000 0.300 405 I C 0.127 176.259 176.117 0.024 0.000 1.009 405 I CA -1.111 60.211 61.300 0.036 0.000 1.305 405 I CB 1.192 39.211 38.000 0.031 0.000 1.430 405 I HN 0.101 nan 8.210 nan 0.000 0.546 406 S N 4.970 120.681 115.700 0.018 0.000 2.601 406 S HA 0.360 4.828 4.470 -0.004 0.000 0.271 406 S C 1.251 175.857 174.600 0.010 0.000 1.305 406 S CA -0.860 57.348 58.200 0.013 0.000 1.022 406 S CB 1.364 64.569 63.200 0.009 0.000 0.940 406 S HN 0.673 nan 8.310 nan 0.000 0.525 407 I N 1.005 121.579 120.570 0.006 0.000 2.113 407 I HA -0.294 3.874 4.170 -0.004 0.000 0.242 407 I C 2.537 178.655 176.117 0.002 0.000 1.064 407 I CA 2.132 63.433 61.300 0.002 0.000 1.320 407 I CB -0.856 37.142 38.000 -0.005 0.000 1.028 407 I HN 0.783 nan 8.210 nan 0.000 0.406 408 M N 0.793 120.394 119.600 0.001 0.000 2.080 408 M HA -0.266 4.212 4.480 -0.004 0.000 0.260 408 M C 2.211 178.515 176.300 0.006 0.000 1.068 408 M CA 1.957 57.258 55.300 0.001 0.000 1.109 408 M CB -0.180 32.420 32.600 0.000 0.000 1.342 408 M HN 0.161 nan 8.290 nan 0.000 0.405 409 E N -0.193 120.012 120.200 0.009 0.000 2.085 409 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 409 E C 1.929 178.539 176.600 0.017 0.000 0.994 409 E CA 1.322 57.730 56.400 0.014 0.000 0.801 409 E CB -0.194 29.515 29.700 0.015 0.000 0.743 409 E HN 0.668 nan 8.360 nan 0.000 0.453 410 A N 1.262 124.090 122.820 0.014 0.000 1.902 410 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 410 A C 2.365 179.960 177.584 0.019 0.000 1.181 410 A CA 1.655 53.702 52.037 0.016 0.000 0.623 410 A CB -0.633 18.375 19.000 0.013 0.000 0.818 410 A HN 0.309 nan 8.150 nan 0.000 0.443 411 A N -0.152 122.676 122.820 0.012 0.000 1.877 411 A HA -0.180 4.137 4.320 -0.004 0.000 0.216 411 A C 2.104 179.698 177.584 0.018 0.000 1.186 411 A CA 1.852 53.895 52.037 0.010 0.000 0.620 411 A CB -0.504 18.497 19.000 0.001 0.000 0.822 411 A HN 0.522 nan 8.150 nan 0.000 0.443 412 K N -0.601 119.810 120.400 0.017 0.000 2.113 412 K HA -0.148 4.170 4.320 -0.004 0.000 0.208 412 K C 1.770 178.394 176.600 0.040 0.000 1.047 412 K CA 1.706 58.005 56.287 0.019 0.000 0.928 412 K CB -0.409 32.099 32.500 0.014 0.000 0.716 412 K HN 0.582 nan 8.250 nan 0.000 0.446 413 I N 0.936 121.545 120.570 0.064 0.000 2.315 413 I HA -0.256 3.911 4.170 -0.004 0.000 0.248 413 I C 2.047 178.253 176.117 0.148 0.000 1.117 413 I CA 0.985 62.365 61.300 0.134 0.000 1.404 413 I CB -0.157 37.901 38.000 0.097 0.000 1.071 413 I HN 0.121 nan 8.210 nan 0.000 0.419 414 L N 0.183 121.452 121.223 0.077 0.000 2.201 414 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 414 L C 2.342 179.246 176.870 0.057 0.000 1.105 414 L CA 0.778 55.655 54.840 0.063 0.000 0.775 414 L CB -0.344 41.731 42.059 0.028 0.000 0.913 414 L HN 0.267 nan 8.230 nan 0.000 0.440 415 I N -0.219 120.375 120.570 0.041 0.000 2.339 415 I HA -0.178 3.990 4.170 -0.004 0.000 0.245 415 I C 2.453 178.571 176.117 0.002 0.000 1.096 415 I CA 1.101 62.412 61.300 0.019 0.000 1.408 415 I CB -1.113 36.890 38.000 0.004 0.000 1.092 415 I HN 0.218 nan 8.210 nan 0.000 0.423 416 K N 0.704 121.095 120.400 -0.015 0.000 2.074 416 K HA -0.227 4.091 4.320 -0.004 0.000 0.209 416 K C 1.473 177.939 176.600 -0.224 0.000 1.048 416 K CA 1.920 58.124 56.287 -0.139 0.000 0.926 416 K CB -0.111 32.259 32.500 -0.217 0.000 0.713 416 K HN 0.405 nan 8.250 nan 0.000 0.444 417 H N -0.160 118.912 119.070 0.005 0.000 2.520 417 H HA 0.234 4.788 4.556 -0.005 0.000 0.284 417 H C -0.549 174.787 175.328 0.012 0.000 1.037 417 H CA -0.123 55.930 56.048 0.008 0.000 1.168 417 H CB 0.407 30.174 29.762 0.009 0.000 1.497 417 H HN 0.233 nan 8.280 nan 0.000 0.547 418 N N 1.163 119.916 118.700 0.089 0.000 2.705 418 N HA -0.170 4.568 4.740 -0.004 0.000 0.255 418 N C -0.558 174.997 175.510 0.075 0.000 1.008 418 N CA 1.314 54.401 53.050 0.062 0.000 0.742 418 N CB -1.333 37.179 38.487 0.043 0.000 0.906 418 N HN 0.605 nan 8.380 nan 0.000 0.541 419 I N -4.247 116.372 120.570 0.082 0.000 3.239 419 I HA 0.529 4.696 4.170 -0.004 0.000 0.314 419 I C 0.621 176.760 176.117 0.036 0.000 1.126 419 I CA -0.946 60.400 61.300 0.076 0.000 0.973 419 I CB 1.617 39.672 38.000 0.092 0.000 1.252 419 I HN -0.284 nan 8.210 nan 0.000 0.463 420 N N -0.532 118.172 118.700 0.005 0.000 2.181 420 N HA 0.178 4.915 4.740 -0.004 0.000 0.207 420 N C -0.871 174.460 175.510 -0.299 0.000 1.182 420 N CA 0.078 53.037 53.050 -0.153 0.000 0.893 420 N CB 0.381 38.715 38.487 -0.254 0.000 1.032 420 N HN 0.639 nan 8.380 nan 0.000 0.513 421 H N 0.195 119.281 119.070 0.027 0.000 2.589 421 H HA 0.441 4.994 4.556 -0.005 0.000 0.335 421 H C -1.026 174.303 175.328 0.003 0.000 1.019 421 H CA -0.517 55.542 56.048 0.018 0.000 1.213 421 H CB 2.176 31.943 29.762 0.008 0.000 1.472 421 H HN -0.089 nan 8.280 nan 0.000 0.508 422 L N 5.834 127.118 121.223 0.102 0.000 2.401 422 L HA 0.509 4.847 4.340 -0.004 0.000 0.263 422 L C -2.954 173.941 176.870 0.041 0.000 1.004 422 L CA -1.937 52.931 54.840 0.046 0.000 0.881 422 L CB 1.129 43.200 42.059 0.019 0.000 1.219 422 L HN 0.359 nan 8.230 nan 0.000 0.441 423 P HA 0.291 nan 4.420 nan 0.000 0.275 423 P C -0.965 176.339 177.300 0.008 0.000 1.228 423 P CA -0.174 62.940 63.100 0.023 0.000 0.786 423 P CB 0.821 32.528 31.700 0.011 0.000 0.927 424 I N 2.668 123.251 120.570 0.021 0.000 2.441 424 I HA 0.424 4.592 4.170 -0.004 0.000 0.295 424 I C 0.495 176.639 176.117 0.045 0.000 0.994 424 I CA -0.778 60.538 61.300 0.025 0.000 1.144 424 I CB 1.404 39.427 38.000 0.038 0.000 1.314 424 I HN 0.197 nan 8.210 nan 0.000 0.445 425 V N 2.056 122.012 119.914 0.070 0.000 3.160 425 V HA 0.773 4.890 4.120 -0.004 0.000 0.310 425 V C -0.777 175.456 176.094 0.231 0.000 1.181 425 V CA -0.864 61.507 62.300 0.118 0.000 1.047 425 V CB 2.151 34.026 31.823 0.087 0.000 1.068 425 V HN 0.741 nan 8.190 nan 0.000 0.441 426 D N 0.043 120.545 120.400 0.169 0.000 2.567 426 D HA 0.276 4.914 4.640 -0.004 0.000 0.275 426 D C 0.995 177.315 176.300 0.033 0.000 1.195 426 D CA 0.077 54.135 54.000 0.096 0.000 1.087 426 D CB 0.243 41.081 40.800 0.063 0.000 1.165 426 D HN 0.709 nan 8.370 nan 0.000 0.609 427 E N -0.667 119.445 120.200 -0.147 0.000 2.409 427 E HA -0.216 4.132 4.350 -0.004 0.000 0.198 427 E C 0.468 176.905 176.600 -0.272 0.000 1.024 427 E CA 1.062 57.310 56.400 -0.255 0.000 0.861 427 E CB -0.481 29.013 29.700 -0.343 0.000 0.788 427 E HN 0.519 nan 8.360 nan 0.000 0.521 428 H N -0.161 118.915 119.070 0.011 0.000 2.549 428 H HA 0.258 4.813 4.556 -0.001 0.000 0.279 428 H C 1.132 176.470 175.328 0.016 0.000 1.018 428 H CA 0.487 56.535 56.048 -0.000 0.000 1.175 428 H CB 1.024 30.782 29.762 -0.006 0.000 1.485 428 H HN 0.415 nan 8.280 nan 0.000 0.543 429 G N 1.694 110.574 108.800 0.135 0.000 2.162 429 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.260 429 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.260 429 G C 0.273 175.236 174.900 0.104 0.000 0.976 429 G CA 0.013 45.177 45.100 0.105 0.000 0.655 429 G HN 0.304 nan 8.290 nan 0.000 0.533 430 K N 0.256 120.735 120.400 0.133 0.000 2.349 430 K HA 0.401 4.718 4.320 -0.004 0.000 0.288 430 K C 0.702 177.356 176.600 0.089 0.000 1.058 430 K CA -0.770 55.586 56.287 0.114 0.000 0.953 430 K CB 1.278 33.854 32.500 0.127 0.000 0.997 430 K HN 0.259 nan 8.250 nan 0.000 0.477 431 L N 4.893 126.156 121.223 0.068 0.000 2.640 431 L HA -0.128 4.209 4.340 -0.004 0.000 0.280 431 L C 0.631 177.531 176.870 0.049 0.000 1.229 431 L CA 0.717 55.587 54.840 0.050 0.000 0.919 431 L CB 0.608 42.688 42.059 0.035 0.000 1.168 431 L HN 0.614 nan 8.230 nan 0.000 0.496 432 V N 1.845 121.788 119.914 0.048 0.000 3.411 432 V HA 0.781 4.898 4.120 -0.004 0.000 0.287 432 V C 0.470 176.585 176.094 0.034 0.000 1.543 432 V CA 0.516 62.841 62.300 0.042 0.000 1.028 432 V CB -0.106 31.747 31.823 0.051 0.000 0.840 432 V HN 1.037 nan 8.190 nan 0.000 0.435 433 G N -0.256 108.564 108.800 0.034 0.000 2.495 433 G HA2 0.644 4.602 3.960 -0.004 0.000 0.294 433 G HA3 0.644 4.602 3.960 -0.004 0.000 0.294 433 G C -2.199 172.721 174.900 0.033 0.000 1.397 433 G CA -0.259 44.860 45.100 0.031 0.000 0.790 433 G HN 0.377 nan 8.290 nan 0.000 0.486 434 I N 0.010 120.604 120.570 0.040 0.000 2.582 434 I HA 0.596 4.764 4.170 -0.004 0.000 0.292 434 I C -1.230 174.926 176.117 0.065 0.000 1.066 434 I CA -1.213 60.118 61.300 0.053 0.000 1.053 434 I CB 1.720 39.756 38.000 0.060 0.000 1.241 434 I HN 0.292 nan 8.210 nan 0.000 0.421 435 I N 6.403 127.012 120.570 0.065 0.000 2.362 435 I HA 0.371 4.539 4.170 -0.004 0.000 0.289 435 I C 0.134 176.288 176.117 0.062 0.000 0.994 435 I CA -0.174 61.164 61.300 0.064 0.000 1.158 435 I CB 1.631 39.657 38.000 0.043 0.000 1.315 435 I HN 0.609 nan 8.210 nan 0.000 0.451 436 T N 1.134 115.730 114.554 0.071 0.000 2.932 436 T HA 0.360 4.707 4.350 -0.004 0.000 0.289 436 T C 1.165 175.886 174.700 0.036 0.000 1.039 436 T CA -0.469 61.632 62.100 0.002 0.000 1.024 436 T CB 1.574 70.422 68.868 -0.032 0.000 1.090 436 T HN 0.505 nan 8.240 nan 0.000 0.496 437 S N 0.591 116.280 115.700 -0.019 0.000 2.402 437 S HA -0.160 4.307 4.470 -0.004 0.000 0.233 437 S C 1.598 176.237 174.600 0.065 0.000 1.030 437 S CA 0.925 59.133 58.200 0.013 0.000 1.003 437 S CB -0.928 62.267 63.200 -0.008 0.000 0.813 437 S HN 0.842 nan 8.310 nan 0.000 0.477 438 W N 3.368 124.628 121.300 -0.066 0.000 2.342 438 W HA -0.176 4.481 4.660 -0.005 0.000 0.297 438 W C 0.750 177.254 176.519 -0.025 0.000 1.213 438 W CA 1.786 59.108 57.345 -0.038 0.000 1.251 438 W CB -0.530 28.911 29.460 -0.032 0.000 1.136 438 W HN 0.310 nan 8.180 nan 0.000 0.526 439 D N 0.733 121.232 120.400 0.165 0.000 2.183 439 D HA -0.140 4.497 4.640 -0.004 0.000 0.203 439 D C 2.202 178.465 176.300 -0.060 0.000 0.969 439 D CA 1.185 55.213 54.000 0.047 0.000 0.842 439 D CB -0.204 40.680 40.800 0.140 0.000 0.957 439 D HN 0.202 nan 8.370 nan 0.000 0.484 440 I N 1.254 121.801 120.570 -0.038 0.000 2.614 440 I HA -0.128 4.040 4.170 -0.004 0.000 0.258 440 I C 2.346 178.403 176.117 -0.101 0.000 1.189 440 I CA 0.419 61.688 61.300 -0.052 0.000 1.462 440 I CB -0.778 37.206 38.000 -0.027 0.000 1.092 440 I HN -0.131 nan 8.210 nan 0.000 0.442 441 A N 0.805 123.527 122.820 -0.164 0.000 1.975 441 A HA -0.160 4.158 4.320 -0.004 0.000 0.215 441 A C 2.405 179.809 177.584 -0.300 0.000 1.170 441 A CA 0.987 52.889 52.037 -0.225 0.000 0.656 441 A CB -0.302 18.541 19.000 -0.261 0.000 0.821 441 A HN 0.268 nan 8.150 nan 0.000 0.449 442 K N 0.076 120.238 120.400 -0.397 0.000 2.057 442 K HA -0.094 4.223 4.320 -0.004 0.000 0.207 442 K C 2.075 178.571 176.600 -0.173 0.000 1.049 442 K CA 1.249 57.338 56.287 -0.331 0.000 0.931 442 K CB -0.328 31.989 32.500 -0.305 0.000 0.714 442 K HN 0.358 nan 8.250 nan 0.000 0.440 443 A N 1.058 123.801 122.820 -0.129 0.000 1.948 443 A HA -0.183 4.134 4.320 -0.004 0.000 0.220 443 A C 2.069 179.606 177.584 -0.077 0.000 1.177 443 A CA 1.379 53.369 52.037 -0.079 0.000 0.636 443 A CB -0.514 18.453 19.000 -0.056 0.000 0.815 443 A HN 0.418 nan 8.150 nan 0.000 0.449 444 L N -1.556 119.610 121.223 -0.096 0.000 2.202 444 L HA 0.036 4.373 4.340 -0.004 0.000 0.205 444 L C 2.778 179.598 176.870 -0.085 0.000 1.083 444 L CA 1.207 55.999 54.840 -0.079 0.000 0.790 444 L CB -0.463 41.550 42.059 -0.078 0.000 0.942 444 L HN 0.425 nan 8.230 nan 0.000 0.452 445 A N -0.793 121.957 122.820 -0.117 0.000 1.968 445 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 445 A C 1.785 179.319 177.584 -0.082 0.000 1.169 445 A CA 0.999 52.971 52.037 -0.109 0.000 0.638 445 A CB -0.174 18.733 19.000 -0.154 0.000 0.812 445 A HN 0.549 nan 8.150 nan 0.000 0.446 446 Q N -1.041 118.710 119.800 -0.082 0.000 2.188 446 Q HA 0.150 4.488 4.340 -0.004 0.000 0.212 446 Q C -0.372 175.602 176.000 -0.042 0.000 0.846 446 Q CA -0.256 55.513 55.803 -0.056 0.000 0.989 446 Q CB 0.093 28.798 28.738 -0.054 0.000 1.114 446 Q HN 0.692 nan 8.270 nan 0.000 0.488 447 N N 2.162 120.836 118.700 -0.044 0.000 2.629 447 N HA -0.183 4.555 4.740 -0.004 0.000 0.278 447 N C -1.493 174.001 175.510 -0.026 0.000 1.102 447 N CA 0.568 53.598 53.050 -0.032 0.000 0.759 447 N CB 0.008 38.480 38.487 -0.025 0.000 0.911 447 N HN -0.009 nan 8.380 nan 0.000 0.553 448 K N 1.672 122.054 120.400 -0.029 0.000 2.203 448 K HA 0.349 4.667 4.320 -0.004 0.000 0.251 448 K C 0.641 177.231 176.600 -0.017 0.000 0.944 448 K CA -0.692 55.583 56.287 -0.020 0.000 0.829 448 K CB 1.496 33.984 32.500 -0.021 0.000 1.125 448 K HN 0.331 nan 8.250 nan 0.000 0.430 449 K N -0.074 120.320 120.400 -0.010 0.000 2.435 449 K HA 0.061 4.378 4.320 -0.004 0.000 0.199 449 K C 0.698 177.297 176.600 -0.003 0.000 1.153 449 K CA 0.236 56.518 56.287 -0.007 0.000 0.974 449 K CB 1.009 33.505 32.500 -0.006 0.000 0.997 449 K HN 0.781 nan 8.250 nan 0.000 0.547 450 T N -2.157 112.397 114.554 0.000 0.000 2.942 450 T HA 0.361 4.708 4.350 -0.004 0.000 0.289 450 T C 1.207 175.912 174.700 0.009 0.000 1.044 450 T CA -0.904 61.200 62.100 0.006 0.000 1.023 450 T CB 1.362 70.235 68.868 0.008 0.000 1.123 450 T HN -0.257 nan 8.240 nan 0.000 0.512 451 I N 1.217 121.796 120.570 0.014 0.000 2.179 451 I HA -0.095 4.072 4.170 -0.004 0.000 0.242 451 I C 2.645 178.775 176.117 0.023 0.000 1.088 451 I CA 2.029 63.340 61.300 0.019 0.000 1.357 451 I CB -1.108 36.907 38.000 0.025 0.000 1.051 451 I HN 1.006 nan 8.210 nan 0.000 0.409 452 E N 1.342 121.555 120.200 0.022 0.000 2.338 452 E HA -0.211 4.136 4.350 -0.004 0.000 0.197 452 E C 1.672 178.285 176.600 0.023 0.000 1.007 452 E CA 0.964 57.379 56.400 0.024 0.000 0.849 452 E CB -0.145 29.568 29.700 0.023 0.000 0.774 452 E HN 0.525 nan 8.360 nan 0.000 0.506 453 E N 0.695 120.905 120.200 0.018 0.000 2.110 453 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 453 E C 2.205 178.817 176.600 0.021 0.000 0.988 453 E CA 1.681 58.090 56.400 0.016 0.000 0.804 453 E CB -0.196 29.509 29.700 0.008 0.000 0.745 453 E HN 0.654 nan 8.360 nan 0.000 0.458 454 I N -1.480 119.104 120.570 0.022 0.000 3.941 454 I HA 0.156 4.323 4.170 -0.004 0.000 0.321 454 I C 0.955 177.104 176.117 0.052 0.000 1.284 454 I CA -0.380 60.938 61.300 0.031 0.000 1.226 454 I CB -0.022 37.987 38.000 0.015 0.000 1.045 454 I HN -0.091 nan 8.210 nan 0.000 0.420 455 M N 1.189 120.817 119.600 0.046 0.000 2.235 455 M HA 0.448 4.926 4.480 -0.004 0.000 0.351 455 M C -0.341 175.992 176.300 0.055 0.000 1.178 455 M CA 0.195 55.526 55.300 0.053 0.000 1.143 455 M CB 0.791 33.418 32.600 0.044 0.000 1.530 455 M HN -0.127 nan 8.290 nan 0.000 0.461 456 T N 3.403 117.994 114.554 0.061 0.000 2.749 456 T HA 0.323 4.671 4.350 -0.004 0.000 0.295 456 T C 0.909 175.628 174.700 0.031 0.000 0.936 456 T CA -0.473 61.657 62.100 0.049 0.000 1.060 456 T CB 0.741 69.640 68.868 0.052 0.000 0.904 456 T HN 0.728 nan 8.240 nan 0.000 0.500 457 R N 2.109 122.622 120.500 0.023 0.000 2.237 457 R HA 0.122 4.459 4.340 -0.004 0.000 0.195 457 R C 0.337 176.637 176.300 -0.000 0.000 0.956 457 R CA 0.068 56.177 56.100 0.015 0.000 1.029 457 R CB 0.236 30.547 30.300 0.018 0.000 0.972 457 R HN 0.355 nan 8.270 nan 0.000 0.493 458 N N 1.745 120.438 118.700 -0.011 0.000 3.245 458 N HA 0.072 4.809 4.740 -0.004 0.000 0.296 458 N C -0.840 174.628 175.510 -0.070 0.000 1.254 458 N CA 0.146 53.173 53.050 -0.037 0.000 1.190 458 N CB 0.765 39.230 38.487 -0.037 0.000 1.460 458 N HN -0.090 nan 8.380 nan 0.000 0.538 459 V N 1.985 121.865 119.914 -0.056 0.000 2.521 459 V HA 0.103 4.221 4.120 -0.004 0.000 0.286 459 V C 0.960 176.983 176.094 -0.118 0.000 1.034 459 V CA -0.515 61.743 62.300 -0.069 0.000 1.045 459 V CB 0.270 32.074 31.823 -0.032 0.000 0.974 459 V HN 0.250 nan 8.190 nan 0.000 0.480 460 I N 5.632 126.097 120.570 -0.176 0.000 2.416 460 I HA 0.310 4.478 4.170 -0.004 0.000 0.288 460 I C 0.895 176.953 176.117 -0.099 0.000 1.051 460 I CA 0.922 62.100 61.300 -0.204 0.000 1.375 460 I CB 1.215 39.007 38.000 -0.346 0.000 1.407 460 I HN 0.894 nan 8.210 nan 0.000 0.516 461 T N 2.978 117.495 114.554 -0.062 0.000 2.927 461 T HA 0.943 5.291 4.350 -0.004 0.000 0.286 461 T C -0.438 174.263 174.700 0.002 0.000 1.040 461 T CA -0.994 61.092 62.100 -0.024 0.000 1.010 461 T CB 1.839 70.704 68.868 -0.006 0.000 1.177 461 T HN 0.634 nan 8.240 nan 0.000 0.546 462 A N 0.223 123.052 122.820 0.014 0.000 2.413 462 A HA 0.661 4.978 4.320 -0.004 0.000 0.307 462 A C -0.701 176.921 177.584 0.063 0.000 1.087 462 A CA -0.851 51.209 52.037 0.037 0.000 0.750 462 A CB 1.035 20.043 19.000 0.013 0.000 1.296 462 A HN 1.037 nan 8.150 nan 0.000 0.423 463 H N 0.604 119.668 119.070 -0.010 0.000 2.488 463 H HA 0.207 4.760 4.556 -0.004 0.000 0.347 463 H C 0.957 176.274 175.328 -0.018 0.000 1.174 463 H CA 0.542 56.582 56.048 -0.013 0.000 1.307 463 H CB 1.478 31.230 29.762 -0.016 0.000 1.517 463 H HN 0.947 nan 8.280 nan 0.000 0.554 464 E N 2.122 121.776 120.200 -0.910 0.000 2.268 464 E HA -0.153 4.194 4.350 -0.004 0.000 0.195 464 E C -0.024 176.340 176.600 -0.392 0.000 0.995 464 E CA 1.452 57.530 56.400 -0.537 0.000 0.836 464 E CB 0.108 29.566 29.700 -0.403 0.000 0.763 464 E HN 0.603 nan 8.360 nan 0.000 0.491 465 D N 0.829 120.977 120.400 -0.420 0.000 2.339 465 D HA 0.054 4.691 4.640 -0.004 0.000 0.217 465 D C -0.197 176.120 176.300 0.027 0.000 1.050 465 D CA 0.081 54.072 54.000 -0.016 0.000 0.856 465 D CB 0.223 41.144 40.800 0.201 0.000 0.922 465 D HN 0.248 nan 8.370 nan 0.000 0.518 466 E N 1.544 121.757 120.200 0.021 0.000 2.392 466 E HA 0.084 4.432 4.350 -0.004 0.000 0.264 466 E C -2.246 174.286 176.600 -0.113 0.000 1.024 466 E CA -1.796 54.577 56.400 -0.044 0.000 0.903 466 E CB 0.886 30.591 29.700 0.009 0.000 0.963 466 E HN -0.008 nan 8.360 nan 0.000 0.432 467 P HA 0.006 nan 4.420 nan 0.000 0.281 467 P C 0.592 177.873 177.300 -0.031 0.000 1.249 467 P CA -0.202 62.809 63.100 -0.148 0.000 0.810 467 P CB 1.214 32.792 31.700 -0.203 0.000 1.008 468 V N 1.624 121.548 119.914 0.016 0.000 2.469 468 V HA -0.258 3.859 4.120 -0.004 0.000 0.251 468 V C 1.532 177.687 176.094 0.101 0.000 1.064 468 V CA 2.271 64.600 62.300 0.049 0.000 1.066 468 V CB -1.477 30.368 31.823 0.036 0.000 0.667 468 V HN 0.494 nan 8.190 nan 0.000 0.461 469 D N -0.562 119.926 120.400 0.146 0.000 2.149 469 D HA -0.184 4.454 4.640 -0.004 0.000 0.198 469 D C 2.052 178.469 176.300 0.194 0.000 0.990 469 D CA 1.524 55.626 54.000 0.170 0.000 0.839 469 D CB -0.383 40.530 40.800 0.189 0.000 0.948 469 D HN 0.556 nan 8.370 nan 0.000 0.460 470 H N -0.469 118.616 119.070 0.025 0.000 2.395 470 H HA 0.037 4.590 4.556 -0.004 0.000 0.299 470 H C 2.166 177.515 175.328 0.035 0.000 1.070 470 H CA 0.561 56.627 56.048 0.030 0.000 1.356 470 H CB -0.473 29.309 29.762 0.033 0.000 1.401 470 H HN 0.026 nan 8.280 nan 0.000 0.524 471 V N 0.661 120.673 119.914 0.164 0.000 2.307 471 V HA -0.229 3.888 4.120 -0.004 0.000 0.245 471 V C 2.625 178.761 176.094 0.070 0.000 1.045 471 V CA 1.664 64.020 62.300 0.093 0.000 1.024 471 V CB -1.144 30.711 31.823 0.053 0.000 0.651 471 V HN 0.543 nan 8.190 nan 0.000 0.449 472 A N -0.050 122.808 122.820 0.064 0.000 1.933 472 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 472 A C 2.198 179.800 177.584 0.029 0.000 1.175 472 A CA 1.921 53.983 52.037 0.042 0.000 0.628 472 A CB -0.558 18.469 19.000 0.046 0.000 0.814 472 A HN 0.525 nan 8.150 nan 0.000 0.444 473 I N -0.868 119.718 120.570 0.027 0.000 2.202 473 I HA -0.253 3.914 4.170 -0.004 0.000 0.242 473 I C 2.507 178.631 176.117 0.013 0.000 1.091 473 I CA 1.544 62.841 61.300 -0.006 0.000 1.368 473 I CB -0.322 37.647 38.000 -0.052 0.000 1.058 473 I HN 0.273 nan 8.210 nan 0.000 0.410 474 K N 0.499 120.941 120.400 0.070 0.000 2.020 474 K HA -0.215 4.102 4.320 -0.004 0.000 0.212 474 K C 2.204 178.911 176.600 0.179 0.000 1.050 474 K CA 1.805 58.192 56.287 0.168 0.000 0.929 474 K CB -0.171 32.439 32.500 0.183 0.000 0.714 474 K HN 0.222 nan 8.250 nan 0.000 0.443 475 M N 0.394 120.053 119.600 0.098 0.000 2.086 475 M HA -0.195 4.283 4.480 -0.004 0.000 0.261 475 M C 2.393 178.717 176.300 0.041 0.000 1.067 475 M CA 2.056 57.396 55.300 0.068 0.000 1.116 475 M CB -0.391 32.226 32.600 0.027 0.000 1.348 475 M HN 0.209 nan 8.290 nan 0.000 0.407 476 S N 0.146 115.853 115.700 0.010 0.000 2.399 476 S HA -0.190 4.278 4.470 -0.004 0.000 0.231 476 S C 1.798 176.368 174.600 -0.049 0.000 1.022 476 S CA 1.442 59.630 58.200 -0.021 0.000 0.983 476 S CB -0.519 62.664 63.200 -0.029 0.000 0.803 476 S HN 0.446 nan 8.310 nan 0.000 0.480 477 K N 0.805 121.161 120.400 -0.074 0.000 1.973 477 K HA -0.102 4.215 4.320 -0.004 0.000 0.210 477 K C 1.224 177.678 176.600 -0.243 0.000 1.045 477 K CA 1.502 57.656 56.287 -0.223 0.000 0.937 477 K CB -0.334 31.931 32.500 -0.392 0.000 0.721 477 K HN 0.514 nan 8.250 nan 0.000 0.438 478 Y N 0.652 120.932 120.300 -0.032 0.000 2.461 478 Y HA 0.123 4.671 4.550 -0.003 0.000 0.277 478 Y C 0.146 176.014 175.900 -0.054 0.000 1.182 478 Y CA 0.096 58.174 58.100 -0.037 0.000 1.276 478 Y CB -0.074 38.368 38.460 -0.030 0.000 1.087 478 Y HN 0.342 nan 8.280 nan 0.000 0.519 479 N N 1.139 119.871 118.700 0.054 0.000 2.746 479 N HA -0.202 4.535 4.740 -0.004 0.000 0.250 479 N C -0.992 174.498 175.510 -0.033 0.000 1.055 479 N CA 0.827 53.870 53.050 -0.012 0.000 0.699 479 N CB -1.502 36.960 38.487 -0.041 0.000 0.919 479 N HN 0.632 nan 8.380 nan 0.000 0.548 480 I N -3.645 116.926 120.570 0.001 0.000 2.934 480 I HA 0.656 4.824 4.170 -0.004 0.000 0.306 480 I C 1.111 177.235 176.117 0.011 0.000 1.110 480 I CA -0.344 60.951 61.300 -0.008 0.000 1.019 480 I CB 1.999 40.005 38.000 0.010 0.000 1.227 480 I HN 0.045 nan 8.210 nan 0.000 0.434 481 S N 1.699 117.433 115.700 0.058 0.000 2.483 481 S HA 0.514 4.982 4.470 -0.004 0.000 0.221 481 S C 0.770 175.365 174.600 -0.009 0.000 1.030 481 S CA 0.252 58.522 58.200 0.116 0.000 0.925 481 S CB 0.156 63.505 63.200 0.248 0.000 0.795 481 S HN 1.150 nan 8.310 nan 0.000 0.511 482 G N 1.309 109.994 108.800 -0.192 0.000 2.753 482 G HA2 0.535 4.492 3.960 -0.004 0.000 0.297 482 G HA3 0.535 4.492 3.960 -0.004 0.000 0.297 482 G C -1.235 173.503 174.900 -0.270 0.000 1.430 482 G CA -0.467 44.330 45.100 -0.505 0.000 1.040 482 G HN 0.778 nan 8.290 nan 0.000 0.530 483 V N 0.175 119.981 119.914 -0.180 0.000 2.384 483 V HA 0.763 4.880 4.120 -0.004 0.000 0.287 483 V C -2.576 173.462 176.094 -0.093 0.000 1.020 483 V CA -2.763 59.474 62.300 -0.104 0.000 0.850 483 V CB 1.647 33.437 31.823 -0.055 0.000 0.987 483 V HN 0.477 nan 8.190 nan 0.000 0.436 484 P HA 0.286 nan 4.420 nan 0.000 0.269 484 P C -0.601 176.680 177.300 -0.031 0.000 1.215 484 P CA -0.047 63.026 63.100 -0.045 0.000 0.780 484 P CB 0.935 32.621 31.700 -0.024 0.000 0.898 485 V N 3.330 123.227 119.914 -0.028 0.000 2.417 485 V HA 0.434 4.552 4.120 -0.004 0.000 0.291 485 V C 0.318 176.407 176.094 -0.007 0.000 1.024 485 V CA -0.579 61.706 62.300 -0.025 0.000 0.861 485 V CB 1.645 33.439 31.823 -0.048 0.000 0.985 485 V HN 0.405 nan 8.190 nan 0.000 0.436 486 V N 1.163 121.088 119.914 0.018 0.000 2.864 486 V HA 0.820 4.937 4.120 -0.004 0.000 0.314 486 V C -0.390 175.758 176.094 0.090 0.000 1.073 486 V CA -0.815 61.515 62.300 0.050 0.000 0.956 486 V CB 1.975 33.832 31.823 0.056 0.000 1.023 486 V HN 0.824 nan 8.190 nan 0.000 0.435 487 D N 0.988 121.449 120.400 0.101 0.000 2.469 487 D HA 0.225 4.863 4.640 -0.004 0.000 0.278 487 D C 0.576 176.962 176.300 0.143 0.000 1.231 487 D CA -0.264 53.820 54.000 0.141 0.000 1.075 487 D CB 0.279 41.157 40.800 0.129 0.000 1.121 487 D HN 0.457 nan 8.370 nan 0.000 0.571 488 D N -1.527 118.949 120.400 0.126 0.000 2.218 488 D HA -0.151 4.486 4.640 -0.004 0.000 0.204 488 D C 1.321 177.575 176.300 -0.077 0.000 0.976 488 D CA 1.110 55.115 54.000 0.009 0.000 0.853 488 D CB -0.291 40.495 40.800 -0.023 0.000 0.939 488 D HN 0.395 nan 8.370 nan 0.000 0.481 489 Y N -0.146 120.163 120.300 0.015 0.000 2.511 489 Y HA 0.171 4.719 4.550 -0.003 0.000 0.279 489 Y C 0.798 176.702 175.900 0.008 0.000 1.157 489 Y CA 0.187 58.288 58.100 0.001 0.000 1.300 489 Y CB 0.450 38.909 38.460 -0.002 0.000 1.052 489 Y HN -0.227 nan 8.280 nan 0.000 0.529 490 R N 0.042 120.626 120.500 0.140 0.000 3.822 490 R HA -0.160 4.177 4.340 -0.004 0.000 0.366 490 R C -0.409 175.950 176.300 0.100 0.000 1.137 490 R CA 0.227 56.385 56.100 0.097 0.000 0.933 490 R CB -1.555 28.787 30.300 0.070 0.000 1.522 490 R HN 0.278 nan 8.270 nan 0.000 0.519 491 R N 0.308 120.877 120.500 0.115 0.000 2.404 491 R HA 0.384 4.722 4.340 -0.004 0.000 0.291 491 R C 0.267 176.601 176.300 0.057 0.000 1.025 491 R CA -0.542 55.609 56.100 0.085 0.000 0.991 491 R CB 1.434 31.784 30.300 0.082 0.000 1.053 491 R HN -0.138 nan 8.270 nan 0.000 0.479 492 V N 4.393 124.329 119.914 0.037 0.000 2.508 492 V HA -0.004 4.114 4.120 -0.004 0.000 0.281 492 V C 1.184 177.282 176.094 0.007 0.000 1.041 492 V CA 0.129 62.439 62.300 0.016 0.000 1.016 492 V CB 1.214 33.041 31.823 0.005 0.000 0.984 492 V HN 0.775 nan 8.190 nan 0.000 0.478 493 V N 1.598 121.512 119.914 -0.002 0.000 3.612 493 V HA 0.790 4.907 4.120 -0.004 0.000 0.268 493 V C 0.691 176.772 176.094 -0.022 0.000 1.365 493 V CA 0.978 63.272 62.300 -0.010 0.000 1.044 493 V CB 0.081 31.898 31.823 -0.010 0.000 0.820 493 V HN 1.020 nan 8.190 nan 0.000 0.444 494 G N -0.232 108.552 108.800 -0.026 0.000 2.450 494 G HA2 0.605 4.563 3.960 -0.004 0.000 0.273 494 G HA3 0.605 4.563 3.960 -0.004 0.000 0.273 494 G C -1.843 173.034 174.900 -0.037 0.000 1.221 494 G CA 0.075 45.156 45.100 -0.032 0.000 0.900 494 G HN 0.536 nan 8.290 nan 0.000 0.483 495 I N -1.280 119.264 120.570 -0.044 0.000 2.947 495 I HA 0.626 4.793 4.170 -0.004 0.000 0.301 495 I C -1.669 174.409 176.117 -0.066 0.000 1.453 495 I CA -0.882 60.381 61.300 -0.063 0.000 0.984 495 I CB 2.241 40.199 38.000 -0.071 0.000 1.333 495 I HN 0.507 nan 8.210 nan 0.000 0.475 496 V N 3.891 123.752 119.914 -0.088 0.000 2.525 496 V HA 0.558 4.676 4.120 -0.004 0.000 0.299 496 V C -0.180 175.843 176.094 -0.118 0.000 1.034 496 V CA -0.316 61.940 62.300 -0.073 0.000 0.863 496 V CB 1.985 33.780 31.823 -0.046 0.000 0.999 496 V HN 0.822 nan 8.190 nan 0.000 0.423 497 T N 0.451 114.948 114.554 -0.095 0.000 2.945 497 T HA 0.382 4.730 4.350 -0.004 0.000 0.286 497 T C 1.447 176.125 174.700 -0.035 0.000 1.025 497 T CA 0.162 62.197 62.100 -0.108 0.000 1.039 497 T CB 1.734 70.572 68.868 -0.049 0.000 1.068 497 T HN 0.769 nan 8.240 nan 0.000 0.497 498 S N 1.446 117.137 115.700 -0.015 0.000 2.378 498 S HA -0.298 4.170 4.470 -0.004 0.000 0.229 498 S C 1.641 176.250 174.600 0.014 0.000 1.052 498 S CA 1.831 60.034 58.200 0.005 0.000 1.084 498 S CB -1.133 62.076 63.200 0.014 0.000 0.950 498 S HN 0.866 nan 8.310 nan 0.000 0.440 499 E N 1.496 121.713 120.200 0.029 0.000 2.114 499 E HA -0.196 4.151 4.350 -0.004 0.000 0.199 499 E C 1.881 178.499 176.600 0.030 0.000 1.008 499 E CA 1.745 58.164 56.400 0.032 0.000 0.810 499 E CB -0.281 29.446 29.700 0.046 0.000 0.739 499 E HN 0.627 nan 8.360 nan 0.000 0.456 500 D N -0.042 120.372 120.400 0.022 0.000 2.178 500 D HA -0.111 4.526 4.640 -0.004 0.000 0.202 500 D C 1.982 178.301 176.300 0.032 0.000 0.974 500 D CA 0.842 54.855 54.000 0.022 0.000 0.841 500 D CB 0.032 40.836 40.800 0.007 0.000 0.953 500 D HN 0.272 nan 8.370 nan 0.000 0.478 501 I N 0.887 121.475 120.570 0.031 0.000 2.333 501 I HA -0.165 4.003 4.170 -0.004 0.000 0.246 501 I C 2.335 178.498 176.117 0.077 0.000 1.106 501 I CA 0.493 61.822 61.300 0.049 0.000 1.411 501 I CB -0.312 37.711 38.000 0.037 0.000 1.082 501 I HN -0.130 nan 8.210 nan 0.000 0.420 502 S N 0.876 116.604 115.700 0.047 0.000 2.370 502 S HA -0.239 4.228 4.470 -0.004 0.000 0.226 502 S C 2.088 176.754 174.600 0.110 0.000 1.033 502 S CA 1.517 59.742 58.200 0.041 0.000 1.011 502 S CB -0.450 62.751 63.200 0.001 0.000 0.852 502 S HN 0.398 nan 8.310 nan 0.000 0.457 503 R N 0.871 121.421 120.500 0.083 0.000 2.092 503 R HA 0.015 4.352 4.340 -0.004 0.000 0.231 503 R C 2.221 178.577 176.300 0.093 0.000 1.119 503 R CA 0.880 57.029 56.100 0.081 0.000 0.970 503 R CB -0.376 29.955 30.300 0.052 0.000 0.864 503 R HN 0.350 nan 8.270 nan 0.000 0.440 504 L N 0.069 121.348 121.223 0.094 0.000 1.990 504 L HA -0.236 4.102 4.340 -0.004 0.000 0.213 504 L C 2.304 179.237 176.870 0.106 0.000 1.072 504 L CA 1.720 56.610 54.840 0.082 0.000 0.755 504 L CB -0.557 41.547 42.059 0.075 0.000 0.889 504 L HN 0.196 nan 8.230 nan 0.000 0.432 505 F N 0.501 120.455 119.950 0.006 0.000 2.141 505 F HA -0.283 4.241 4.527 -0.004 0.000 0.300 505 F C 2.115 177.918 175.800 0.006 0.000 1.079 505 F CA 1.829 59.832 58.000 0.006 0.000 1.264 505 F CB -0.481 38.523 39.000 0.006 0.000 1.011 505 F HN 0.063 nan 8.300 nan 0.000 0.487 506 G N -1.528 107.397 108.800 0.208 0.000 2.511 506 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.217 506 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.217 506 G C 1.669 176.588 174.900 0.031 0.000 1.133 506 G CA 0.507 45.681 45.100 0.123 0.000 0.792 506 G HN 0.567 nan 8.290 nan 0.000 0.539 507 G N -0.319 108.490 108.800 0.014 0.000 3.126 507 G HA2 0.212 4.169 3.960 -0.004 0.000 0.224 507 G HA3 0.212 4.169 3.960 -0.004 0.000 0.224 507 G C 0.809 175.683 174.900 -0.043 0.000 1.142 507 G CA -0.309 44.785 45.100 -0.009 0.000 0.759 507 G HN 0.252 nan 8.290 nan 0.000 0.550 508 K N 0.000 120.347 120.400 -0.088 0.000 2.780 508 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 508 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 508 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 508 K HN 0.000 nan 8.250 nan 0.000 0.543