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 2qte_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKDNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.113 176.117 -0.006 0.000 1.063 3 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 3 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 4 K N 3.107 123.506 120.400 -0.001 0.000 2.453 4 K HA 0.087 4.337 4.320 -0.116 0.000 0.280 4 K C -0.135 176.457 176.600 -0.012 0.000 1.045 4 K CA 0.237 56.522 56.287 -0.004 0.000 1.059 4 K CB 0.480 32.990 32.500 0.017 0.000 0.901 4 K HN 0.653 nan 8.250 nan 0.000 0.475 5 E N 3.348 123.525 120.200 -0.039 0.000 2.354 5 E HA 0.122 4.403 4.350 -0.116 0.000 0.269 5 E C -0.312 176.240 176.600 -0.079 0.000 1.036 5 E CA -0.342 56.032 56.400 -0.044 0.000 0.876 5 E CB 0.553 30.222 29.700 -0.053 0.000 1.009 5 E HN 0.396 nan 8.360 nan 0.000 0.416 6 L N 3.954 125.174 121.223 -0.004 0.000 2.461 6 L HA 0.153 4.423 4.340 -0.116 0.000 0.272 6 L C 0.227 177.079 176.870 -0.030 0.000 1.197 6 L CA -0.146 54.717 54.840 0.040 0.000 0.836 6 L CB 0.271 42.413 42.059 0.140 0.000 1.105 6 L HN 0.661 nan 8.230 nan 0.000 0.477 7 H N 0.557 119.694 119.070 0.111 0.000 2.683 7 H HA 0.257 4.742 4.556 -0.118 0.000 0.339 7 H C -0.481 174.884 175.328 0.062 0.000 1.081 7 H CA -0.359 55.736 56.048 0.078 0.000 1.432 7 H CB 1.054 30.865 29.762 0.082 0.000 1.462 7 H HN 0.209 nan 8.280 nan 0.000 0.557 8 V N 4.456 124.462 119.914 0.154 0.000 2.398 8 V HA 0.256 4.306 4.120 -0.116 0.000 0.286 8 V C -0.003 176.117 176.094 0.043 0.000 1.026 8 V CA -0.721 61.629 62.300 0.084 0.000 0.868 8 V CB 1.185 33.041 31.823 0.056 0.000 0.982 8 V HN 0.700 nan 8.190 nan 0.000 0.443 9 K N 2.873 123.271 120.400 -0.003 0.000 2.413 9 K HA 0.551 4.802 4.320 -0.116 0.000 0.257 9 K C -0.825 175.700 176.600 -0.126 0.000 0.946 9 K CA -0.473 55.773 56.287 -0.068 0.000 0.823 9 K CB 2.174 34.614 32.500 -0.099 0.000 1.109 9 K HN 0.678 nan 8.250 nan 0.000 0.427 10 T N 2.260 116.735 114.554 -0.131 0.000 2.758 10 T HA 0.403 4.683 4.350 -0.116 0.000 0.285 10 T C -0.157 174.406 174.700 -0.227 0.000 0.981 10 T CA -0.730 61.266 62.100 -0.173 0.000 0.965 10 T CB 1.033 69.843 68.868 -0.096 0.000 0.927 10 T HN 0.412 nan 8.240 nan 0.000 0.448 11 V N 0.869 120.547 119.914 -0.393 0.000 3.040 11 V HA 0.740 4.790 4.120 -0.116 0.000 0.312 11 V C -0.857 175.042 176.094 -0.325 0.000 1.115 11 V CA -1.385 60.685 62.300 -0.382 0.000 0.998 11 V CB 1.991 33.526 31.823 -0.481 0.000 1.042 11 V HN 0.703 nan 8.190 nan 0.000 0.433 12 K N 0.926 121.269 120.400 -0.094 0.000 2.095 12 K HA 0.610 4.860 4.320 -0.116 0.000 0.252 12 K C -0.271 176.474 176.600 0.242 0.000 0.977 12 K CA -0.994 55.360 56.287 0.111 0.000 0.900 12 K CB 1.103 33.639 32.500 0.060 0.000 1.060 12 K HN 0.763 nan 8.250 nan 0.000 0.449 13 R N 0.556 121.258 120.500 0.335 0.000 2.481 13 R HA -0.107 4.163 4.340 -0.116 0.000 0.291 13 R C 0.760 177.125 176.300 0.108 0.000 0.934 13 R CA 1.950 58.177 56.100 0.212 0.000 1.116 13 R CB -0.871 29.468 30.300 0.066 0.000 0.895 13 R HN 0.891 nan 8.270 nan 0.000 0.410 14 G N 2.470 111.320 108.800 0.083 0.000 2.176 14 G HA2 -0.339 3.552 3.960 -0.116 0.000 0.253 14 G HA3 -0.339 3.552 3.960 -0.116 0.000 0.253 14 G C 0.041 174.941 174.900 0.000 0.000 0.979 14 G CA 0.302 45.417 45.100 0.025 0.000 0.641 14 G HN 0.739 nan 8.290 nan 0.000 0.530 15 E N 0.735 120.935 120.200 0.001 0.000 2.366 15 E HA 0.375 4.655 4.350 -0.116 0.000 0.266 15 E C 0.019 176.571 176.600 -0.081 0.000 1.051 15 E CA -0.683 55.690 56.400 -0.046 0.000 0.884 15 E CB 0.282 29.942 29.700 -0.067 0.000 1.006 15 E HN 0.281 nan 8.360 nan 0.000 0.417 16 N N 2.225 120.871 118.700 -0.091 0.000 2.479 16 N HA 0.310 4.981 4.740 -0.116 0.000 0.285 16 N C -1.094 174.330 175.510 -0.143 0.000 1.075 16 N CA -0.386 52.594 53.050 -0.117 0.000 0.967 16 N CB 1.837 40.267 38.487 -0.096 0.000 1.137 16 N HN 0.279 nan 8.380 nan 0.000 0.472 17 V N 0.983 120.785 119.914 -0.186 0.000 2.925 17 V HA 0.603 4.653 4.120 -0.116 0.000 0.311 17 V C -1.003 174.955 176.094 -0.227 0.000 1.104 17 V CA -0.354 61.822 62.300 -0.205 0.000 0.954 17 V CB 2.343 34.022 31.823 -0.241 0.000 1.022 17 V HN 0.687 nan 8.190 nan 0.000 0.427 18 T N 7.652 122.085 114.554 -0.201 0.000 2.840 18 T HA 0.582 4.863 4.350 -0.116 0.000 0.287 18 T C -0.502 174.073 174.700 -0.209 0.000 0.991 18 T CA -0.286 61.692 62.100 -0.203 0.000 0.964 18 T CB 1.164 69.949 68.868 -0.139 0.000 0.954 18 T HN 0.675 nan 8.240 nan 0.000 0.438 19 M N 2.794 122.227 119.600 -0.278 0.000 2.268 19 M HA 0.469 4.880 4.480 -0.116 0.000 0.344 19 M C -0.157 176.128 176.300 -0.024 0.000 1.106 19 M CA -0.769 54.402 55.300 -0.215 0.000 1.010 19 M CB 1.508 33.867 32.600 -0.401 0.000 1.649 19 M HN 0.423 nan 8.290 nan 0.000 0.443 20 E N 1.289 121.577 120.200 0.146 0.000 2.242 20 E HA 0.527 4.808 4.350 -0.116 0.000 0.275 20 E C -1.378 175.505 176.600 0.472 0.000 1.002 20 E CA -0.377 56.170 56.400 0.244 0.000 0.841 20 E CB 1.989 31.733 29.700 0.074 0.000 1.109 20 E HN 0.661 nan 8.360 nan 0.000 0.394 21 c N 2.589 121.448 118.600 0.431 0.000 2.642 21 c HA 0.550 5.051 4.570 -0.116 0.000 0.344 21 c C -0.205 174.028 174.090 0.238 0.000 1.110 21 c CA -0.523 55.977 56.329 0.285 0.000 1.298 21 c CB 0.564 43.161 42.510 0.145 0.000 1.827 21 c HN 0.745 nan 8.230 nan 0.000 0.467 22 S N 3.806 119.600 115.700 0.156 0.000 2.601 22 S HA 0.463 4.864 4.470 -0.116 0.000 0.271 22 S C 0.623 175.277 174.600 0.089 0.000 1.305 22 S CA -0.308 57.965 58.200 0.122 0.000 1.022 22 S CB 1.041 64.295 63.200 0.089 0.000 0.940 22 S HN 0.881 nan 8.310 nan 0.000 0.525 23 M N 3.360 123.006 119.600 0.077 0.000 2.514 23 M HA 0.145 4.556 4.480 -0.116 0.000 0.258 23 M C 1.888 178.181 176.300 -0.011 0.000 1.159 23 M CA 0.933 56.247 55.300 0.023 0.000 1.116 23 M CB -0.415 32.223 32.600 0.063 0.000 1.333 23 M HN 0.779 nan 8.290 nan 0.000 0.487 24 S N 1.193 116.900 115.700 0.012 0.000 2.389 24 S HA -0.173 4.228 4.470 -0.116 0.000 0.231 24 S C 1.044 175.632 174.600 -0.021 0.000 1.052 24 S CA 1.527 59.728 58.200 0.002 0.000 1.053 24 S CB -1.006 62.203 63.200 0.014 0.000 0.886 24 S HN 0.530 nan 8.310 nan 0.000 0.456 25 K N 1.583 121.968 120.400 -0.026 0.000 2.655 25 K HA 0.567 4.817 4.320 -0.116 0.000 0.213 25 K C -1.196 175.363 176.600 -0.069 0.000 1.126 25 K CA -0.494 55.768 56.287 -0.041 0.000 1.076 25 K CB 0.245 32.728 32.500 -0.028 0.000 1.644 25 K HN 0.217 nan 8.250 nan 0.000 0.523 26 V N 1.814 121.670 119.914 -0.096 0.000 2.417 26 V HA 0.154 4.205 4.120 -0.116 0.000 0.291 26 V C 0.997 177.012 176.094 -0.132 0.000 1.024 26 V CA -0.496 61.720 62.300 -0.139 0.000 0.861 26 V CB 1.661 33.358 31.823 -0.210 0.000 0.985 26 V HN 0.588 nan 8.190 nan 0.000 0.436 27 T N 2.328 116.807 114.554 -0.124 0.000 2.770 27 T HA -0.042 4.239 4.350 -0.116 0.000 0.263 27 T C 0.932 175.559 174.700 -0.122 0.000 1.039 27 T CA 1.101 63.137 62.100 -0.106 0.000 1.142 27 T CB -0.076 68.738 68.868 -0.090 0.000 0.868 27 T HN 0.538 nan 8.240 nan 0.000 0.435 28 N N 0.665 119.276 118.700 -0.148 0.000 2.664 28 N HA 0.253 4.923 4.740 -0.116 0.000 0.257 28 N C 0.178 175.546 175.510 -0.238 0.000 1.108 28 N CA -0.175 52.781 53.050 -0.157 0.000 0.822 28 N CB 1.172 39.592 38.487 -0.113 0.000 1.199 28 N HN -0.093 nan 8.380 nan 0.000 0.529 29 K N 0.601 120.790 120.400 -0.352 0.000 2.207 29 K HA -0.181 4.070 4.320 -0.116 0.000 0.208 29 K C 0.629 176.866 176.600 -0.604 0.000 1.046 29 K CA 1.786 57.661 56.287 -0.686 0.000 0.929 29 K CB 0.231 32.114 32.500 -1.028 0.000 0.720 29 K HN 0.497 nan 8.250 nan 0.000 0.463 30 D N -0.428 119.810 120.400 -0.271 0.000 2.312 30 D HA -0.076 4.494 4.640 -0.116 0.000 0.211 30 D C 0.314 176.610 176.300 -0.006 0.000 0.964 30 D CA 0.792 54.775 54.000 -0.028 0.000 0.877 30 D CB -0.135 40.668 40.800 0.005 0.000 0.924 30 D HN 0.220 nan 8.370 nan 0.000 0.515 31 N N 0.154 118.809 118.700 -0.076 0.000 2.321 31 N HA 0.142 4.812 4.740 -0.116 0.000 0.242 31 N C -0.424 175.055 175.510 -0.051 0.000 1.141 31 N CA -0.235 52.788 53.050 -0.045 0.000 0.864 31 N CB 0.566 39.017 38.487 -0.060 0.000 1.100 31 N HN 0.115 nan 8.380 nan 0.000 0.510 32 L N 0.609 121.775 121.223 -0.095 0.000 2.317 32 L HA 0.845 5.116 4.340 -0.116 0.000 0.281 32 L C -0.603 176.281 176.870 0.024 0.000 1.024 32 L CA -0.599 54.145 54.840 -0.161 0.000 0.810 32 L CB 1.201 42.980 42.059 -0.467 0.000 1.240 32 L HN 0.097 nan 8.230 nan 0.000 0.427 33 A N 3.410 126.362 122.820 0.219 0.000 2.608 33 A HA 0.595 4.846 4.320 -0.116 0.000 0.292 33 A C -2.272 175.643 177.584 0.552 0.000 1.066 33 A CA -0.628 51.705 52.037 0.493 0.000 0.676 33 A CB 0.379 19.610 19.000 0.386 0.000 1.277 33 A HN 0.690 nan 8.150 nan 0.000 0.413 34 W N 0.152 121.744 121.300 0.488 0.000 2.520 34 W HA 0.687 5.297 4.660 -0.084 0.000 0.323 34 W C -0.901 175.820 176.519 0.338 0.000 1.062 34 W CA 0.291 57.928 57.345 0.488 0.000 1.215 34 W CB 1.430 31.112 29.460 0.371 0.000 1.340 34 W HN 0.628 nan 8.180 nan 0.000 0.516 35 Y N 1.839 122.533 120.300 0.656 0.000 2.487 35 Y HA 0.563 5.038 4.550 -0.125 0.000 0.337 35 Y C 0.105 176.101 175.900 0.160 0.000 1.076 35 Y CA -1.526 56.842 58.100 0.447 0.000 1.115 35 Y CB 1.835 40.606 38.460 0.518 0.000 1.235 35 Y HN 0.253 nan 8.280 nan 0.000 0.468 36 R N 2.130 122.632 120.500 0.004 0.000 2.621 36 R HA 0.411 4.682 4.340 -0.116 0.000 0.292 36 R C -1.589 174.491 176.300 -0.366 0.000 0.969 36 R CA -0.696 55.080 56.100 -0.539 0.000 0.887 36 R CB 1.581 31.309 30.300 -0.954 0.000 1.180 36 R HN 0.821 nan 8.270 nan 0.000 0.450 37 Q N 2.879 122.394 119.800 -0.474 0.000 2.309 37 Q HA 0.306 4.577 4.340 -0.116 0.000 0.270 37 Q C -1.212 174.641 176.000 -0.246 0.000 1.023 37 Q CA -0.516 55.155 55.803 -0.220 0.000 0.758 37 Q CB 1.995 30.709 28.738 -0.039 0.000 1.247 37 Q HN 0.705 nan 8.270 nan 0.000 0.455 38 S N 2.644 118.248 115.700 -0.159 0.000 2.603 38 S HA 0.238 4.639 4.470 -0.116 0.000 0.268 38 S C -0.204 174.408 174.600 0.021 0.000 1.317 38 S CA -0.491 57.670 58.200 -0.064 0.000 1.012 38 S CB 0.313 63.494 63.200 -0.031 0.000 0.926 38 S HN 0.573 nan 8.310 nan 0.000 0.539 39 F N 1.925 121.852 119.950 -0.038 0.000 2.623 39 F HA 0.329 4.787 4.527 -0.115 0.000 0.383 39 F C 1.532 177.330 175.800 -0.004 0.000 1.077 39 F CA 1.512 59.506 58.000 -0.010 0.000 1.268 39 F CB -0.090 38.912 39.000 0.003 0.000 1.053 39 F HN 0.824 nan 8.300 nan 0.000 0.571 40 G N 3.089 111.547 108.800 -0.570 0.000 2.189 40 G HA2 -0.265 3.626 3.960 -0.116 0.000 0.267 40 G HA3 -0.265 3.626 3.960 -0.116 0.000 0.267 40 G C 0.102 174.924 174.900 -0.130 0.000 0.975 40 G CA 0.280 45.197 45.100 -0.306 0.000 0.644 40 G HN 0.531 nan 8.290 nan 0.000 0.537 41 K N -0.222 120.118 120.400 -0.101 0.000 2.295 41 K HA 0.712 4.963 4.320 -0.116 0.000 0.239 41 K C 0.471 177.050 176.600 -0.036 0.000 0.991 41 K CA -0.946 55.314 56.287 -0.045 0.000 0.845 41 K CB 1.891 34.379 32.500 -0.021 0.000 1.197 41 K HN 0.087 nan 8.250 nan 0.000 0.441 42 V N 3.161 123.072 119.914 -0.005 0.000 2.811 42 V HA 0.115 4.165 4.120 -0.116 0.000 0.302 42 V C -1.946 174.179 176.094 0.052 0.000 1.063 42 V CA -1.221 61.092 62.300 0.021 0.000 1.088 42 V CB 0.518 32.362 31.823 0.035 0.000 0.982 42 V HN 0.620 nan 8.190 nan 0.000 0.485 43 P HA 0.326 nan 4.420 nan 0.000 0.272 43 P C -0.913 176.524 177.300 0.230 0.000 1.230 43 P CA -0.350 62.853 63.100 0.170 0.000 0.788 43 P CB 0.519 32.389 31.700 0.283 0.000 0.949 44 Q N 0.198 120.147 119.800 0.249 0.000 2.359 44 Q HA 0.263 4.534 4.340 -0.116 0.000 0.274 44 Q C -1.178 174.977 176.000 0.258 0.000 1.074 44 Q CA -1.001 54.963 55.803 0.269 0.000 0.810 44 Q CB 1.840 30.650 28.738 0.120 0.000 1.342 44 Q HN 0.424 nan 8.270 nan 0.000 0.427 45 Y N 2.604 122.929 120.300 0.041 0.000 2.881 45 Y HA -0.142 4.338 4.550 -0.116 0.000 0.335 45 Y C -0.518 175.341 175.900 -0.068 0.000 1.263 45 Y CA 0.847 58.715 58.100 -0.387 0.000 1.572 45 Y CB 0.234 38.545 38.460 -0.247 0.000 1.237 45 Y HN 0.745 nan 8.280 nan 0.000 0.568 46 F N 5.842 125.371 119.950 -0.701 0.000 2.532 46 F HA 0.404 4.859 4.527 -0.120 0.000 0.278 46 F C -0.574 174.834 175.800 -0.654 0.000 0.975 46 F CA 0.760 58.397 58.000 -0.604 0.000 1.292 46 F CB 0.276 39.109 39.000 -0.277 0.000 1.112 46 F HN 0.367 nan 8.300 nan 0.000 0.703 47 V N 2.990 122.598 119.914 -0.509 0.000 2.852 47 V HA 0.443 4.494 4.120 -0.116 0.000 0.300 47 V C -1.390 174.783 176.094 0.132 0.000 1.205 47 V CA -0.669 61.343 62.300 -0.480 0.000 0.940 47 V CB 1.911 33.114 31.823 -1.034 0.000 1.047 47 V HN 0.381 nan 8.190 nan 0.000 0.429 48 R N 4.691 125.386 120.500 0.324 0.000 2.832 48 R HA 0.560 4.831 4.340 -0.116 0.000 0.271 48 R C -0.969 175.669 176.300 0.563 0.000 0.996 48 R CA -0.713 55.696 56.100 0.515 0.000 0.977 48 R CB 1.575 32.133 30.300 0.430 0.000 1.168 48 R HN 0.729 nan 8.270 nan 0.000 0.482 49 Y N 1.609 122.189 120.300 0.466 0.000 2.597 49 Y HA 0.101 4.601 4.550 -0.083 0.000 0.336 49 Y C -1.154 174.947 175.900 0.335 0.000 1.216 49 Y CA 0.568 58.889 58.100 0.369 0.000 1.463 49 Y CB 0.413 38.838 38.460 -0.058 0.000 1.303 49 Y HN 0.628 nan 8.280 nan 0.000 0.576 50 Y N 2.938 122.952 120.300 -0.476 0.000 2.519 50 Y HA 0.338 4.816 4.550 -0.119 0.000 0.336 50 Y C -0.781 174.934 175.900 -0.307 0.000 1.089 50 Y CA -0.989 56.986 58.100 -0.209 0.000 1.025 50 Y CB 1.581 39.988 38.460 -0.089 0.000 1.318 50 Y HN 0.533 nan 8.280 nan 0.000 0.452 51 S N 4.230 119.429 115.700 -0.834 0.000 2.701 51 S HA 0.463 4.863 4.470 -0.116 0.000 0.317 51 S C -0.725 173.541 174.600 -0.556 0.000 1.149 51 S CA 0.319 58.199 58.200 -0.533 0.000 1.052 51 S CB -0.685 62.304 63.200 -0.351 0.000 1.257 51 S HN 0.674 nan 8.310 nan 0.000 0.532 52 S N 2.404 117.933 115.700 -0.284 0.000 2.655 52 S HA 0.367 4.768 4.470 -0.116 0.000 0.266 52 S C 0.431 174.989 174.600 -0.070 0.000 1.149 52 S CA -0.825 57.305 58.200 -0.117 0.000 0.818 52 S CB 0.619 63.860 63.200 0.068 0.000 1.130 52 S HN 0.330 nan 8.310 nan 0.000 0.476 53 N N 1.524 120.202 118.700 -0.037 0.000 2.084 53 N HA -0.138 4.532 4.740 -0.116 0.000 0.190 53 N C 1.994 177.484 175.510 -0.033 0.000 1.030 53 N CA 2.674 55.710 53.050 -0.024 0.000 0.849 53 N CB -0.531 37.949 38.487 -0.013 0.000 1.012 53 N HN 0.735 nan 8.380 nan 0.000 0.423 54 S N -1.702 113.941 115.700 -0.095 0.000 2.382 54 S HA 0.063 4.464 4.470 -0.116 0.000 0.228 54 S C 1.688 176.250 174.600 -0.062 0.000 1.027 54 S CA 1.450 59.544 58.200 -0.177 0.000 0.991 54 S CB -0.612 62.273 63.200 -0.526 0.000 0.823 54 S HN 0.623 nan 8.310 nan 0.000 0.469 55 G N -0.032 108.709 108.800 -0.099 0.000 2.176 55 G HA2 -0.156 3.734 3.960 -0.116 0.000 0.232 55 G HA3 -0.156 3.734 3.960 -0.116 0.000 0.232 55 G C -0.056 174.815 174.900 -0.048 0.000 0.986 55 G CA 0.280 45.322 45.100 -0.095 0.000 0.643 55 G HN 1.381 nan 8.290 nan 0.000 0.522 56 Y N -2.258 118.025 120.300 -0.028 0.000 2.641 56 Y HA 0.808 5.286 4.550 -0.119 0.000 0.333 56 Y C -0.872 174.980 175.900 -0.081 0.000 1.174 56 Y CA -1.441 56.650 58.100 -0.014 0.000 1.057 56 Y CB 1.120 39.534 38.460 -0.076 0.000 1.322 56 Y HN 0.160 nan 8.280 nan 0.000 0.457 57 K N 2.733 123.107 120.400 -0.043 0.000 2.581 57 K HA 0.460 4.711 4.320 -0.116 0.000 0.249 57 K C -1.886 174.582 176.600 -0.220 0.000 0.966 57 K CA -0.551 55.597 56.287 -0.231 0.000 0.811 57 K CB 1.351 33.523 32.500 -0.547 0.000 1.223 57 K HN 0.649 nan 8.250 nan 0.000 0.438 58 F N 1.782 121.682 119.950 -0.082 0.000 2.440 58 F HA 0.269 4.731 4.527 -0.108 0.000 0.323 58 F C 1.248 176.918 175.800 -0.216 0.000 1.192 58 F CA 0.074 57.933 58.000 -0.235 0.000 1.252 58 F CB 0.586 39.476 39.000 -0.184 0.000 1.214 58 F HN 0.573 nan 8.300 nan 0.000 0.578 59 A N 1.476 124.170 122.820 -0.211 0.000 2.531 59 A HA 0.092 4.342 4.320 -0.116 0.000 0.236 59 A C 0.132 177.758 177.584 0.071 0.000 1.062 59 A CA -0.471 51.474 52.037 -0.154 0.000 0.760 59 A CB -0.242 18.583 19.000 -0.291 0.000 0.995 59 A HN 0.742 nan 8.150 nan 0.000 0.501 60 E N 0.932 121.198 120.200 0.111 0.000 2.502 60 E HA 0.325 4.605 4.350 -0.116 0.000 0.261 60 E C 1.341 177.998 176.600 0.095 0.000 0.974 60 E CA 1.683 58.137 56.400 0.090 0.000 0.936 60 E CB -0.029 29.724 29.700 0.088 0.000 0.926 60 E HN 1.638 nan 8.360 nan 0.000 0.459 61 G N 3.720 112.564 108.800 0.074 0.000 2.168 61 G HA2 -0.323 3.568 3.960 -0.116 0.000 0.263 61 G HA3 -0.323 3.568 3.960 -0.116 0.000 0.263 61 G C -0.007 174.951 174.900 0.097 0.000 0.977 61 G CA 0.113 45.249 45.100 0.060 0.000 0.659 61 G HN 0.504 nan 8.290 nan 0.000 0.533 62 F N 2.122 122.038 119.950 -0.058 0.000 2.494 62 F HA 0.482 4.942 4.527 -0.112 0.000 0.369 62 F C 0.921 176.640 175.800 -0.134 0.000 1.098 62 F CA -0.582 57.353 58.000 -0.109 0.000 1.154 62 F CB 0.437 39.326 39.000 -0.186 0.000 1.103 62 F HN 0.009 nan 8.300 nan 0.000 0.549 63 K N 5.197 125.212 120.400 -0.642 0.000 2.526 63 K HA 0.177 4.428 4.320 -0.116 0.000 0.214 63 K C -1.049 175.144 176.600 -0.679 0.000 1.088 63 K CA -0.282 55.702 56.287 -0.505 0.000 1.058 63 K CB 0.314 32.657 32.500 -0.262 0.000 1.653 63 K HN 0.474 nan 8.250 nan 0.000 0.521 64 D N 0.397 120.269 120.400 -0.880 0.000 2.318 64 D HA 0.069 4.639 4.640 -0.116 0.000 0.233 64 D C -0.156 175.982 176.300 -0.272 0.000 1.348 64 D CA -0.185 53.465 54.000 -0.583 0.000 0.983 64 D CB 1.417 41.823 40.800 -0.657 0.000 1.416 64 D HN 0.030 nan 8.370 nan 0.000 0.558 65 S N 1.763 117.372 115.700 -0.152 0.000 2.660 65 S HA 0.040 4.441 4.470 -0.116 0.000 0.223 65 S C 1.768 176.368 174.600 0.001 0.000 0.963 65 S CA 0.070 58.228 58.200 -0.070 0.000 0.932 65 S CB 0.168 63.332 63.200 -0.060 0.000 0.775 65 S HN 0.402 nan 8.310 nan 0.000 0.531 66 R N 0.044 120.572 120.500 0.046 0.000 2.148 66 R HA 0.058 4.329 4.340 -0.116 0.000 0.223 66 R C -0.249 176.022 176.300 -0.048 0.000 1.088 66 R CA 0.691 56.791 56.100 -0.001 0.000 0.985 66 R CB -0.021 30.257 30.300 -0.036 0.000 0.880 66 R HN 0.281 nan 8.270 nan 0.000 0.451 67 F N 0.331 120.258 119.950 -0.038 0.000 2.375 67 F HA 0.203 4.660 4.527 -0.117 0.000 0.333 67 F C 0.863 176.705 175.800 0.070 0.000 1.104 67 F CA -0.299 57.704 58.000 0.005 0.000 1.149 67 F CB 1.356 40.355 39.000 -0.002 0.000 1.190 67 F HN -0.067 nan 8.300 nan 0.000 0.533 68 S N 2.139 118.018 115.700 0.298 0.000 2.672 68 S HA 0.838 5.239 4.470 -0.116 0.000 0.271 68 S C -1.093 173.449 174.600 -0.097 0.000 1.171 68 S CA -1.122 57.235 58.200 0.262 0.000 0.817 68 S CB 2.026 65.326 63.200 0.166 0.000 1.150 68 S HN 0.509 nan 8.310 nan 0.000 0.478 69 M N 0.759 120.031 119.600 -0.547 0.000 2.593 69 M HA 0.467 4.877 4.480 -0.116 0.000 0.290 69 M C -1.384 174.681 176.300 -0.393 0.000 1.244 69 M CA -0.450 54.409 55.300 -0.735 0.000 0.857 69 M CB 2.866 34.608 32.600 -1.431 0.000 1.738 69 M HN 0.748 nan 8.290 nan 0.000 0.461 70 T N 2.037 116.461 114.554 -0.216 0.000 2.770 70 T HA 0.541 4.821 4.350 -0.116 0.000 0.297 70 T C -0.678 174.044 174.700 0.036 0.000 0.997 70 T CA -0.445 61.633 62.100 -0.036 0.000 0.949 70 T CB 0.535 69.397 68.868 -0.009 0.000 0.941 70 T HN 0.346 nan 8.240 nan 0.000 0.457 71 V N 5.630 125.630 119.914 0.142 0.000 2.444 71 V HA 0.601 4.652 4.120 -0.116 0.000 0.294 71 V C -0.212 176.030 176.094 0.247 0.000 1.022 71 V CA -0.902 61.567 62.300 0.281 0.000 0.850 71 V CB 1.271 33.338 31.823 0.406 0.000 0.992 71 V HN 1.013 nan 8.190 nan 0.000 0.426 72 N N 1.932 120.776 118.700 0.240 0.000 3.574 72 N HA 0.332 5.003 4.740 -0.116 0.000 0.340 72 N C 0.280 175.893 175.510 0.172 0.000 1.650 72 N CA -0.698 52.462 53.050 0.184 0.000 0.762 72 N CB 0.474 39.038 38.487 0.129 0.000 2.206 72 N HN 0.133 nan 8.380 nan 0.000 0.621 73 D N -1.060 119.411 120.400 0.119 0.000 2.310 73 D HA -0.040 4.531 4.640 -0.116 0.000 0.212 73 D C 0.551 176.898 176.300 0.077 0.000 0.965 73 D CA 1.388 55.439 54.000 0.086 0.000 0.879 73 D CB 0.145 40.981 40.800 0.061 0.000 0.921 73 D HN 0.481 nan 8.370 nan 0.000 0.510 74 Q N -0.872 118.986 119.800 0.096 0.000 2.280 74 Q HA 0.239 4.509 4.340 -0.116 0.000 0.244 74 Q C -0.018 176.054 176.000 0.120 0.000 0.847 74 Q CA 0.293 56.148 55.803 0.087 0.000 0.945 74 Q CB 1.288 30.068 28.738 0.070 0.000 1.115 74 Q HN -0.040 nan 8.270 nan 0.000 0.513 75 K N -0.078 120.421 120.400 0.165 0.000 2.371 75 K HA 0.443 4.693 4.320 -0.116 0.000 0.251 75 K C -1.485 175.322 176.600 0.346 0.000 0.934 75 K CA -0.777 55.635 56.287 0.208 0.000 0.798 75 K CB 1.920 34.511 32.500 0.151 0.000 1.204 75 K HN -0.113 nan 8.250 nan 0.000 0.427 76 F N 2.669 122.725 119.950 0.176 0.000 2.593 76 F HA 0.269 4.749 4.527 -0.079 0.000 0.336 76 F C -1.253 174.777 175.800 0.385 0.000 1.491 76 F CA -0.811 57.336 58.000 0.244 0.000 1.114 76 F CB 0.431 39.558 39.000 0.212 0.000 1.468 76 F HN 0.401 nan 8.300 nan 0.000 0.579 77 D N 2.574 123.045 120.400 0.119 0.000 2.175 77 D HA 0.310 4.881 4.640 -0.116 0.000 0.248 77 D C -0.742 175.442 176.300 -0.193 0.000 1.047 77 D CA -0.250 53.794 54.000 0.074 0.000 0.883 77 D CB 2.572 43.394 40.800 0.036 0.000 1.180 77 D HN 0.287 nan 8.370 nan 0.000 0.438 78 L N 2.773 123.774 121.223 -0.370 0.000 2.275 78 L HA 0.330 4.601 4.340 -0.116 0.000 0.288 78 L C -0.664 175.990 176.870 -0.360 0.000 1.046 78 L CA -0.349 54.178 54.840 -0.521 0.000 0.805 78 L CB 0.515 41.970 42.059 -1.006 0.000 1.193 78 L HN 0.189 nan 8.230 nan 0.000 0.426 79 N N 5.266 123.816 118.700 -0.251 0.000 2.384 79 N HA 0.585 5.256 4.740 -0.116 0.000 0.301 79 N C -1.221 174.100 175.510 -0.315 0.000 1.133 79 N CA -0.369 52.537 53.050 -0.241 0.000 0.853 79 N CB 2.291 40.680 38.487 -0.163 0.000 1.241 79 N HN 0.351 nan 8.380 nan 0.000 0.502 80 I N 1.244 121.575 120.570 -0.398 0.000 2.466 80 I HA 0.419 4.519 4.170 -0.116 0.000 0.289 80 I C -0.108 175.825 176.117 -0.307 0.000 1.026 80 I CA -0.350 60.626 61.300 -0.540 0.000 1.078 80 I CB 1.652 39.225 38.000 -0.711 0.000 1.249 80 I HN 0.356 nan 8.210 nan 0.000 0.429 81 I N 5.341 125.770 120.570 -0.234 0.000 2.321 81 I HA 0.530 4.630 4.170 -0.116 0.000 0.291 81 I C 0.713 176.756 176.117 -0.123 0.000 0.998 81 I CA -0.240 60.975 61.300 -0.142 0.000 1.227 81 I CB 1.157 39.103 38.000 -0.090 0.000 1.368 81 I HN 0.862 nan 8.210 nan 0.000 0.466 82 G N 4.950 113.693 108.800 -0.095 0.000 2.470 82 G HA2 -0.067 3.824 3.960 -0.116 0.000 0.286 82 G HA3 -0.067 3.824 3.960 -0.116 0.000 0.286 82 G C 0.223 175.099 174.900 -0.040 0.000 1.115 82 G CA -0.225 44.842 45.100 -0.055 0.000 1.122 82 G HN 1.002 nan 8.290 nan 0.000 0.522 83 A N 1.007 123.813 122.820 -0.023 0.000 2.561 83 A HA 0.573 4.823 4.320 -0.116 0.000 0.234 83 A C 1.057 178.739 177.584 0.162 0.000 1.055 83 A CA 1.127 53.207 52.037 0.073 0.000 0.756 83 A CB 0.190 19.255 19.000 0.108 0.000 0.986 83 A HN 1.656 nan 8.150 nan 0.000 0.505 84 R N 1.427 122.019 120.500 0.153 0.000 2.854 84 R HA 0.450 4.720 4.340 -0.116 0.000 0.271 84 R C 0.023 176.193 176.300 -0.218 0.000 0.994 84 R CA -0.628 55.466 56.100 -0.010 0.000 0.945 84 R CB 1.030 31.318 30.300 -0.020 0.000 1.194 84 R HN 0.690 nan 8.270 nan 0.000 0.476 85 E N 0.738 120.608 120.200 -0.550 0.000 2.136 85 E HA -0.242 4.039 4.350 -0.116 0.000 0.202 85 E C 0.493 176.912 176.600 -0.302 0.000 1.019 85 E CA 2.055 57.982 56.400 -0.788 0.000 0.819 85 E CB -0.023 29.387 29.700 -0.484 0.000 0.739 85 E HN 0.585 nan 8.360 nan 0.000 0.458 86 D N 0.602 120.938 120.400 -0.107 0.000 2.378 86 D HA -0.081 4.490 4.640 -0.116 0.000 0.227 86 D C 0.836 177.212 176.300 0.127 0.000 1.012 86 D CA 0.485 54.494 54.000 0.014 0.000 0.905 86 D CB -0.047 40.767 40.800 0.025 0.000 0.895 86 D HN 0.162 nan 8.370 nan 0.000 0.532 87 D N 0.830 121.358 120.400 0.213 0.000 2.277 87 D HA -0.020 4.551 4.640 -0.116 0.000 0.208 87 D C 1.398 177.934 176.300 0.393 0.000 0.962 87 D CA 0.256 54.476 54.000 0.367 0.000 0.865 87 D CB -0.203 40.817 40.800 0.366 0.000 0.939 87 D HN 0.087 nan 8.370 nan 0.000 0.510 88 G N -0.371 108.667 108.800 0.396 0.000 2.474 88 G HA2 0.391 4.281 3.960 -0.116 0.000 0.233 88 G HA3 0.391 4.281 3.960 -0.116 0.000 0.233 88 G C 0.574 175.602 174.900 0.213 0.000 1.278 88 G CA 0.523 45.845 45.100 0.370 0.000 0.861 88 G HN 0.403 nan 8.290 nan 0.000 0.567 89 G N 0.872 109.779 108.800 0.180 0.000 2.350 89 G HA2 0.338 4.229 3.960 -0.116 0.000 0.282 89 G HA3 0.338 4.229 3.960 -0.116 0.000 0.282 89 G C -1.100 173.779 174.900 -0.036 0.000 1.314 89 G CA -0.763 44.350 45.100 0.021 0.000 0.915 89 G HN 0.725 nan 8.290 nan 0.000 0.499 90 E N -0.644 119.380 120.200 -0.293 0.000 2.212 90 E HA 0.613 4.893 4.350 -0.116 0.000 0.268 90 E C -1.716 174.369 176.600 -0.858 0.000 0.902 90 E CA -0.623 55.538 56.400 -0.399 0.000 0.779 90 E CB 2.381 31.862 29.700 -0.365 0.000 1.172 90 E HN 0.392 nan 8.360 nan 0.000 0.409 91 Y N 1.164 121.114 120.300 -0.585 0.000 2.346 91 Y HA 0.390 4.868 4.550 -0.119 0.000 0.332 91 Y C -0.954 174.924 175.900 -0.036 0.000 0.985 91 Y CA -0.908 57.012 58.100 -0.300 0.000 1.112 91 Y CB 0.985 39.394 38.460 -0.084 0.000 1.170 91 Y HN 0.388 nan 8.280 nan 0.000 0.447 92 F N 1.784 122.055 119.950 0.535 0.000 2.482 92 F HA 0.530 4.986 4.527 -0.120 0.000 0.331 92 F C -0.123 175.875 175.800 0.331 0.000 1.115 92 F CA -1.461 56.693 58.000 0.257 0.000 0.955 92 F CB 1.165 39.950 39.000 -0.359 0.000 1.136 92 F HN 0.403 nan 8.300 nan 0.000 0.452 93 c N 2.759 121.426 118.600 0.111 0.000 2.295 93 c HA 0.931 5.432 4.570 -0.116 0.000 0.331 93 c C 0.272 174.482 174.090 0.200 0.000 1.280 93 c CA 0.045 56.205 56.329 -0.281 0.000 1.746 93 c CB -0.547 41.396 42.510 -0.945 0.000 2.328 93 c HN 1.031 nan 8.230 nan 0.000 0.521 94 G N 3.847 112.776 108.800 0.214 0.000 2.690 94 G HA2 0.575 4.466 3.960 -0.116 0.000 0.291 94 G HA3 0.575 4.466 3.960 -0.116 0.000 0.291 94 G C -2.060 172.777 174.900 -0.105 0.000 1.403 94 G CA -0.217 44.849 45.100 -0.057 0.000 0.864 94 G HN 0.781 nan 8.290 nan 0.000 0.480 95 E N 0.351 120.419 120.200 -0.219 0.000 2.199 95 E HA 0.470 4.751 4.350 -0.116 0.000 0.265 95 E C -0.742 175.742 176.600 -0.194 0.000 0.882 95 E CA -0.598 55.701 56.400 -0.168 0.000 0.759 95 E CB 2.335 31.936 29.700 -0.165 0.000 1.148 95 E HN 0.226 nan 8.360 nan 0.000 0.412 96 V N 4.524 124.359 119.914 -0.131 0.000 2.521 96 V HA 0.067 4.117 4.120 -0.116 0.000 0.286 96 V C 0.197 176.224 176.094 -0.111 0.000 1.034 96 V CA 0.554 62.781 62.300 -0.123 0.000 1.045 96 V CB 1.003 32.787 31.823 -0.066 0.000 0.974 96 V HN 0.648 nan 8.190 nan 0.000 0.480 97 E N 3.949 124.080 120.200 -0.115 0.000 2.518 97 E HA 0.481 4.761 4.350 -0.116 0.000 0.240 97 E C 0.481 177.034 176.600 -0.078 0.000 0.996 97 E CA 0.628 56.971 56.400 -0.094 0.000 0.768 97 E CB 1.393 31.033 29.700 -0.101 0.000 1.329 97 E HN 0.919 nan 8.360 nan 0.000 0.408 98 G N 3.381 112.143 108.800 -0.063 0.000 2.509 98 G HA2 -0.322 3.568 3.960 -0.116 0.000 0.256 98 G HA3 -0.322 3.568 3.960 -0.116 0.000 0.256 98 G C 0.719 175.589 174.900 -0.051 0.000 1.152 98 G CA 0.119 45.187 45.100 -0.052 0.000 0.951 98 G HN 0.612 nan 8.290 nan 0.000 0.559 99 I N -1.009 119.532 120.570 -0.048 0.000 3.810 99 I HA 0.712 4.812 4.170 -0.116 0.000 0.322 99 I C 0.402 176.485 176.117 -0.056 0.000 1.288 99 I CA 0.050 61.324 61.300 -0.044 0.000 1.143 99 I CB -0.068 37.912 38.000 -0.033 0.000 1.012 99 I HN 0.264 nan 8.210 nan 0.000 0.423 100 I N 0.927 121.452 120.570 -0.076 0.000 2.828 100 I HA 0.497 4.598 4.170 -0.116 0.000 0.302 100 I C -0.954 175.071 176.117 -0.153 0.000 1.101 100 I CA -0.891 60.347 61.300 -0.103 0.000 1.031 100 I CB 2.868 40.814 38.000 -0.091 0.000 1.231 100 I HN -0.015 nan 8.210 nan 0.000 0.427 101 I N 4.730 125.161 120.570 -0.231 0.000 2.474 101 I HA 0.443 4.544 4.170 -0.116 0.000 0.294 101 I C -1.153 174.677 176.117 -0.477 0.000 1.005 101 I CA -0.696 60.371 61.300 -0.388 0.000 1.113 101 I CB 1.448 39.115 38.000 -0.554 0.000 1.289 101 I HN 0.516 nan 8.210 nan 0.000 0.436 102 K N 7.389 127.523 120.400 -0.444 0.000 2.307 102 K HA 0.411 4.662 4.320 -0.116 0.000 0.263 102 K C -1.429 174.921 176.600 -0.416 0.000 0.973 102 K CA -0.497 55.584 56.287 -0.344 0.000 0.846 102 K CB 1.625 34.017 32.500 -0.180 0.000 1.100 102 K HN 0.311 nan 8.250 nan 0.000 0.438 103 F N 1.199 121.091 119.950 -0.097 0.000 2.411 103 F HA 0.107 4.586 4.527 -0.079 0.000 0.350 103 F C 1.738 177.513 175.800 -0.042 0.000 1.114 103 F CA -0.410 57.549 58.000 -0.067 0.000 1.135 103 F CB 1.430 40.377 39.000 -0.088 0.000 1.120 103 F HN 0.558 nan 8.300 nan 0.000 0.495 104 T N -2.387 112.245 114.554 0.129 0.000 3.022 104 T HA 0.286 4.566 4.350 -0.116 0.000 0.250 104 T C 0.292 175.053 174.700 0.102 0.000 1.060 104 T CA 0.410 62.555 62.100 0.074 0.000 1.013 104 T CB -0.151 68.730 68.868 0.021 0.000 0.982 104 T HN 0.515 nan 8.240 nan 0.000 0.508 105 S N -1.212 114.575 115.700 0.144 0.000 2.611 105 S HA 0.782 5.182 4.470 -0.116 0.000 0.268 105 S C -0.626 174.143 174.600 0.282 0.000 1.156 105 S CA -0.489 57.826 58.200 0.192 0.000 0.817 105 S CB 1.487 64.823 63.200 0.226 0.000 1.122 105 S HN 0.936 nan 8.310 nan 0.000 0.466 106 G N -0.392 108.626 108.800 0.364 0.000 2.576 106 G HA2 0.643 4.534 3.960 -0.116 0.000 0.290 106 G HA3 0.643 4.534 3.960 -0.116 0.000 0.290 106 G C -1.704 173.450 174.900 0.423 0.000 1.442 106 G CA -0.520 44.866 45.100 0.477 0.000 0.792 106 G HN 0.883 nan 8.290 nan 0.000 0.491 107 T N -0.109 114.662 114.554 0.362 0.000 2.916 107 T HA 0.540 4.820 4.350 -0.116 0.000 0.298 107 T C -0.444 174.365 174.700 0.182 0.000 1.031 107 T CA -0.642 61.612 62.100 0.257 0.000 0.993 107 T CB 2.031 71.003 68.868 0.173 0.000 1.045 107 T HN 0.619 nan 8.240 nan 0.000 0.454 108 R N 2.890 123.476 120.500 0.144 0.000 2.215 108 R HA 0.554 4.825 4.340 -0.116 0.000 0.337 108 R C -1.025 175.324 176.300 0.081 0.000 1.010 108 R CA -0.704 55.464 56.100 0.115 0.000 0.871 108 R CB 0.172 30.537 30.300 0.109 0.000 1.134 108 R HN 0.422 nan 8.270 nan 0.000 0.477 109 L N 5.151 126.432 121.223 0.096 0.000 2.276 109 L HA 0.313 4.584 4.340 -0.116 0.000 0.286 109 L C -0.785 176.096 176.870 0.019 0.000 1.061 109 L CA 0.339 55.184 54.840 0.008 0.000 0.807 109 L CB 1.188 43.246 42.059 -0.001 0.000 1.177 109 L HN 0.750 nan 8.230 nan 0.000 0.429 110 Q N 3.253 122.993 119.800 -0.099 0.000 2.456 110 Q HA 0.559 4.829 4.340 -0.116 0.000 0.283 110 Q C -1.531 174.334 176.000 -0.225 0.000 1.084 110 Q CA -0.795 54.998 55.803 -0.017 0.000 0.801 110 Q CB 1.700 30.450 28.738 0.020 0.000 1.434 110 Q HN 0.460 nan 8.270 nan 0.000 0.419 111 F N 0.000 119.942 119.950 -0.013 0.000 2.286 111 F HA 0.000 4.458 4.527 -0.116 0.000 0.279 111 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 111 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574