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 1eef_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 P HA 0.204 nan 4.420 nan 0.000 0.269 2 P C -0.292 177.013 177.300 0.009 0.000 1.209 2 P CA 0.101 63.208 63.100 0.011 0.000 0.776 2 P CB 0.672 32.385 31.700 0.022 0.000 0.876 3 Q N 0.187 119.989 119.800 0.003 0.000 2.217 3 Q HA 0.156 4.489 4.340 -0.012 0.000 0.217 3 Q C 0.276 176.274 176.000 -0.003 0.000 0.844 3 Q CA 0.021 55.824 55.803 0.000 0.000 0.957 3 Q CB 0.330 29.067 28.738 -0.001 0.000 1.127 3 Q HN 0.601 nan 8.270 nan 0.000 0.503 4 T N -3.413 111.138 114.554 -0.005 0.000 2.864 4 T HA 0.434 4.776 4.350 -0.012 0.000 0.299 4 T C 0.556 175.248 174.700 -0.014 0.000 1.166 4 T CA -0.865 61.228 62.100 -0.011 0.000 1.007 4 T CB 1.274 70.133 68.868 -0.015 0.000 1.219 4 T HN 0.069 nan 8.240 nan 0.000 0.506 5 I N 0.564 121.119 120.570 -0.024 0.000 2.454 5 I HA -0.119 4.044 4.170 -0.012 0.000 0.254 5 I C 2.069 178.164 176.117 -0.037 0.000 1.156 5 I CA 1.498 62.777 61.300 -0.035 0.000 1.433 5 I CB -0.159 37.811 38.000 -0.050 0.000 1.082 5 I HN 0.854 nan 8.210 nan 0.000 0.432 6 T N 0.427 114.962 114.554 -0.033 0.000 2.812 6 T HA -0.140 4.203 4.350 -0.012 0.000 0.264 6 T C 1.671 176.359 174.700 -0.019 0.000 1.042 6 T CA 1.383 63.463 62.100 -0.033 0.000 1.140 6 T CB -0.133 68.715 68.868 -0.033 0.000 0.870 6 T HN 0.451 nan 8.240 nan 0.000 0.445 7 E N 0.654 120.848 120.200 -0.011 0.000 2.077 7 E HA -0.077 4.266 4.350 -0.012 0.000 0.193 7 E C 2.216 178.824 176.600 0.013 0.000 0.989 7 E CA 0.805 57.203 56.400 -0.003 0.000 0.800 7 E CB -0.244 29.454 29.700 -0.003 0.000 0.746 7 E HN 0.337 nan 8.360 nan 0.000 0.452 8 L N 0.477 121.715 121.223 0.025 0.000 2.046 8 L HA -0.180 4.153 4.340 -0.012 0.000 0.208 8 L C 2.553 179.498 176.870 0.126 0.000 1.077 8 L CA 1.152 56.037 54.840 0.075 0.000 0.747 8 L CB -0.215 41.878 42.059 0.057 0.000 0.896 8 L HN 0.242 nan 8.230 nan 0.000 0.432 9 c N -0.362 118.263 118.600 0.041 0.000 2.419 9 c HA -0.117 4.446 4.570 -0.012 0.000 0.281 9 c C 3.229 177.360 174.090 0.069 0.000 1.336 9 c CA 1.108 57.450 56.329 0.023 0.000 1.770 9 c CB -1.052 41.417 42.510 -0.068 0.000 1.929 9 c HN 0.805 nan 8.230 nan 0.000 0.509 10 S N 0.008 115.730 115.700 0.036 0.000 2.515 10 S HA -0.066 4.397 4.470 -0.012 0.000 0.231 10 S C 1.330 175.930 174.600 -0.000 0.000 0.987 10 S CA 1.185 59.394 58.200 0.014 0.000 0.936 10 S CB -0.640 62.556 63.200 -0.007 0.000 0.766 10 S HN 0.796 nan 8.310 nan 0.000 0.528 11 E N -0.370 119.823 120.200 -0.012 0.000 2.481 11 E HA 0.121 4.464 4.350 -0.012 0.000 0.195 11 E C -0.668 175.693 176.600 -0.398 0.000 1.047 11 E CA 0.241 56.508 56.400 -0.221 0.000 0.867 11 E CB 0.079 29.571 29.700 -0.347 0.000 0.858 11 E HN 0.667 nan 8.360 nan 0.000 0.513 12 Y N -0.111 120.204 120.300 0.025 0.000 2.562 12 Y HA 0.408 4.952 4.550 -0.010 0.000 0.343 12 Y C 0.370 176.317 175.900 0.079 0.000 1.025 12 Y CA -1.266 56.881 58.100 0.078 0.000 1.082 12 Y CB 1.091 39.626 38.460 0.123 0.000 1.264 12 Y HN -0.248 nan 8.280 nan 0.000 0.478 13 R N 0.556 121.227 120.500 0.286 0.000 2.528 13 R HA 0.277 4.610 4.340 -0.012 0.000 0.271 13 R C -0.205 176.260 176.300 0.275 0.000 1.056 13 R CA 0.021 56.244 56.100 0.205 0.000 1.117 13 R CB 0.106 30.503 30.300 0.162 0.000 1.085 13 R HN 0.876 nan 8.270 nan 0.000 0.530 14 N N -0.863 117.957 118.700 0.201 0.000 2.714 14 N HA -0.240 4.493 4.740 -0.012 0.000 0.250 14 N C -1.212 174.433 175.510 0.225 0.000 1.117 14 N CA 1.476 54.661 53.050 0.225 0.000 0.719 14 N CB -1.076 37.578 38.487 0.278 0.000 1.081 14 N HN 0.782 nan 8.380 nan 0.000 0.557 15 T N -2.548 112.070 114.554 0.108 0.000 2.930 15 T HA 0.694 5.037 4.350 -0.012 0.000 0.290 15 T C -0.572 174.097 174.700 -0.052 0.000 1.052 15 T CA -0.839 61.240 62.100 -0.034 0.000 1.017 15 T CB 2.776 71.529 68.868 -0.192 0.000 1.137 15 T HN 0.297 nan 8.240 nan 0.000 0.511 16 Q N 0.475 120.210 119.800 -0.109 0.000 2.522 16 Q HA 0.560 4.893 4.340 -0.012 0.000 0.285 16 Q C -1.721 174.142 176.000 -0.228 0.000 0.982 16 Q CA -1.208 54.490 55.803 -0.175 0.000 0.805 16 Q CB 1.434 30.028 28.738 -0.240 0.000 1.457 16 Q HN 0.573 nan 8.270 nan 0.000 0.394 17 I N 2.124 122.546 120.570 -0.248 0.000 2.353 17 I HA 0.346 4.509 4.170 -0.012 0.000 0.293 17 I C -0.997 174.947 176.117 -0.289 0.000 0.992 17 I CA -0.594 60.586 61.300 -0.200 0.000 1.268 17 I CB 0.544 38.465 38.000 -0.132 0.000 1.387 17 I HN 0.653 nan 8.210 nan 0.000 0.478 18 Y N 3.437 123.690 120.300 -0.078 0.000 2.341 18 Y HA 0.275 4.820 4.550 -0.008 0.000 0.338 18 Y C 0.607 176.438 175.900 -0.116 0.000 0.965 18 Y CA -0.582 57.480 58.100 -0.064 0.000 1.108 18 Y CB 1.882 40.324 38.460 -0.030 0.000 1.180 18 Y HN 0.386 nan 8.280 nan 0.000 0.458 19 T N 5.657 120.247 114.554 0.061 0.000 2.727 19 T HA 0.231 4.574 4.350 -0.012 0.000 0.298 19 T C 1.108 175.771 174.700 -0.061 0.000 0.942 19 T CA -0.215 61.873 62.100 -0.021 0.000 0.997 19 T CB 0.301 69.156 68.868 -0.020 0.000 0.917 19 T HN 0.446 nan 8.240 nan 0.000 0.487 20 I N 2.555 123.025 120.570 -0.165 0.000 2.556 20 I HA 0.078 4.241 4.170 -0.012 0.000 0.251 20 I C 1.460 177.452 176.117 -0.208 0.000 1.105 20 I CA 0.463 61.573 61.300 -0.315 0.000 1.436 20 I CB -1.209 36.388 38.000 -0.672 0.000 1.139 20 I HN 0.656 nan 8.210 nan 0.000 0.438 21 N N 2.480 121.098 118.700 -0.137 0.000 2.705 21 N HA -0.234 4.499 4.740 -0.012 0.000 0.255 21 N C -0.750 174.733 175.510 -0.044 0.000 1.008 21 N CA 0.890 53.899 53.050 -0.068 0.000 0.742 21 N CB -0.793 37.668 38.487 -0.044 0.000 0.906 21 N HN 0.548 nan 8.380 nan 0.000 0.541 22 D N -1.198 119.183 120.400 -0.032 0.000 2.683 22 D HA 0.281 4.914 4.640 -0.012 0.000 0.246 22 D C -0.914 175.509 176.300 0.205 0.000 1.238 22 D CA -0.543 53.498 54.000 0.069 0.000 0.759 22 D CB 0.761 41.609 40.800 0.080 0.000 1.349 22 D HN 0.372 nan 8.370 nan 0.000 0.426 23 K N 0.932 121.466 120.400 0.222 0.000 2.138 23 K HA 0.573 4.886 4.320 -0.012 0.000 0.251 23 K C 0.212 177.027 176.600 0.359 0.000 1.015 23 K CA -0.599 55.834 56.287 0.243 0.000 0.917 23 K CB 0.706 33.274 32.500 0.113 0.000 1.021 23 K HN 0.350 nan 8.250 nan 0.000 0.485 24 I N 2.435 123.143 120.570 0.230 0.000 2.556 24 I HA -0.077 4.086 4.170 -0.012 0.000 0.284 24 I C 1.026 177.223 176.117 0.133 0.000 1.114 24 I CA -0.260 61.029 61.300 -0.020 0.000 1.418 24 I CB 0.710 38.758 38.000 0.080 0.000 1.394 24 I HN 0.656 nan 8.210 nan 0.000 0.552 25 L N 6.157 127.378 121.223 -0.003 0.000 2.127 25 L HA 0.075 4.408 4.340 -0.012 0.000 0.203 25 L C 0.893 177.834 176.870 0.118 0.000 1.080 25 L CA 1.253 56.153 54.840 0.100 0.000 0.768 25 L CB 0.039 42.129 42.059 0.052 0.000 0.924 25 L HN 0.759 nan 8.230 nan 0.000 0.444 26 S N -2.058 113.598 115.700 -0.074 0.000 2.546 26 S HA 0.461 4.924 4.470 -0.012 0.000 0.274 26 S C -1.252 173.139 174.600 -0.348 0.000 1.121 26 S CA -0.616 57.453 58.200 -0.218 0.000 0.887 26 S CB 1.308 64.425 63.200 -0.139 0.000 1.094 26 S HN 0.179 nan 8.310 nan 0.000 0.474 27 Y N 1.196 121.081 120.300 -0.691 0.000 2.350 27 Y HA 0.665 5.203 4.550 -0.019 0.000 0.338 27 Y C -0.966 174.738 175.900 -0.326 0.000 0.961 27 Y CA -0.186 57.591 58.100 -0.538 0.000 1.100 27 Y CB 2.135 40.142 38.460 -0.756 0.000 1.179 27 Y HN 0.845 nan 8.280 nan 0.000 0.454 28 T N 6.519 120.607 114.554 -0.777 0.000 2.848 28 T HA 0.315 4.657 4.350 -0.012 0.000 0.285 28 T C -1.486 172.767 174.700 -0.744 0.000 0.995 28 T CA -0.766 60.986 62.100 -0.580 0.000 0.970 28 T CB 1.291 69.970 68.868 -0.314 0.000 0.976 28 T HN 0.696 nan 8.240 nan 0.000 0.441 29 E N 1.845 121.746 120.200 -0.498 0.000 2.256 29 E HA 0.554 4.897 4.350 -0.012 0.000 0.268 29 E C -1.339 175.177 176.600 -0.140 0.000 0.877 29 E CA -0.571 55.642 56.400 -0.312 0.000 0.757 29 E CB 1.507 31.111 29.700 -0.160 0.000 1.183 29 E HN 0.533 nan 8.360 nan 0.000 0.418 30 S N 4.130 119.769 115.700 -0.101 0.000 2.521 30 S HA 0.404 4.867 4.470 -0.012 0.000 0.295 30 S C 0.146 174.726 174.600 -0.034 0.000 1.098 30 S CA -0.658 57.505 58.200 -0.061 0.000 0.999 30 S CB 0.943 64.106 63.200 -0.061 0.000 1.034 30 S HN 0.671 nan 8.310 nan 0.000 0.483 31 M N 3.496 123.083 119.600 -0.022 0.000 2.412 31 M HA 0.597 5.070 4.480 -0.012 0.000 0.315 31 M C 0.374 176.667 176.300 -0.011 0.000 1.092 31 M CA -0.580 54.714 55.300 -0.011 0.000 0.974 31 M CB 0.330 32.928 32.600 -0.003 0.000 1.437 31 M HN 0.486 nan 8.290 nan 0.000 0.524 32 A N 1.728 124.538 122.820 -0.016 0.000 2.477 32 A HA 0.577 4.890 4.320 -0.012 0.000 0.246 32 A C 0.865 178.442 177.584 -0.012 0.000 1.078 32 A CA 0.076 52.104 52.037 -0.015 0.000 0.770 32 A CB -0.262 18.727 19.000 -0.019 0.000 1.011 32 A HN 0.622 nan 8.150 nan 0.000 0.494 33 G N 1.428 110.223 108.800 -0.009 0.000 2.225 33 G HA2 0.360 4.313 3.960 -0.012 0.000 0.245 33 G HA3 0.360 4.313 3.960 -0.012 0.000 0.245 33 G C 0.562 175.458 174.900 -0.007 0.000 1.249 33 G CA 0.250 45.346 45.100 -0.007 0.000 0.919 33 G HN 0.948 nan 8.290 nan 0.000 0.486 34 K N 0.652 121.049 120.400 -0.005 0.000 3.553 34 K HA -0.143 4.170 4.320 -0.012 0.000 0.303 34 K C 0.766 177.362 176.600 -0.006 0.000 1.327 34 K CA 1.156 57.441 56.287 -0.004 0.000 0.983 34 K CB -0.926 31.571 32.500 -0.006 0.000 1.275 34 K HN 0.612 nan 8.250 nan 0.000 0.453 35 R N 0.894 121.388 120.500 -0.010 0.000 2.698 35 R HA 0.131 4.464 4.340 -0.012 0.000 0.422 35 R C -0.729 175.560 176.300 -0.018 0.000 1.073 35 R CA -0.246 55.845 56.100 -0.015 0.000 1.054 35 R CB 0.447 30.735 30.300 -0.021 0.000 1.373 35 R HN 0.150 nan 8.270 nan 0.000 0.593 36 E N 2.439 122.632 120.200 -0.010 0.000 1.791 36 E HA 0.151 4.494 4.350 -0.012 0.000 0.263 36 E C 0.613 177.206 176.600 -0.011 0.000 1.213 36 E CA 0.224 56.617 56.400 -0.011 0.000 0.991 36 E CB 0.217 29.914 29.700 -0.004 0.000 1.068 36 E HN 0.291 nan 8.360 nan 0.000 0.417 37 M N -1.281 118.303 119.600 -0.026 0.000 2.924 37 M HA 0.683 5.156 4.480 -0.012 0.000 0.271 37 M C -1.314 174.944 176.300 -0.069 0.000 1.280 37 M CA -1.230 54.053 55.300 -0.029 0.000 0.813 37 M CB 1.510 34.097 32.600 -0.021 0.000 1.658 37 M HN -0.045 nan 8.290 nan 0.000 0.467 38 V N 1.319 121.190 119.914 -0.072 0.000 2.735 38 V HA 0.688 4.801 4.120 -0.012 0.000 0.310 38 V C -0.997 175.018 176.094 -0.132 0.000 1.061 38 V CA -0.556 61.648 62.300 -0.161 0.000 0.913 38 V CB 2.359 34.124 31.823 -0.095 0.000 1.005 38 V HN 0.731 nan 8.190 nan 0.000 0.428 39 I N 5.292 125.729 120.570 -0.221 0.000 2.533 39 I HA 0.596 4.759 4.170 -0.012 0.000 0.290 39 I C -0.739 175.270 176.117 -0.179 0.000 1.056 39 I CA -0.585 60.631 61.300 -0.140 0.000 1.057 39 I CB 2.020 39.937 38.000 -0.138 0.000 1.240 39 I HN 0.587 nan 8.210 nan 0.000 0.423 40 I N 2.327 122.848 120.570 -0.082 0.000 2.785 40 I HA 0.854 5.017 4.170 -0.012 0.000 0.302 40 I C -0.431 175.589 176.117 -0.161 0.000 1.069 40 I CA -0.392 60.826 61.300 -0.137 0.000 1.045 40 I CB 2.434 40.369 38.000 -0.108 0.000 1.236 40 I HN 0.592 nan 8.210 nan 0.000 0.429 41 T N 0.512 114.893 114.554 -0.288 0.000 2.896 41 T HA 0.697 5.040 4.350 -0.012 0.000 0.297 41 T C -0.918 173.525 174.700 -0.427 0.000 1.108 41 T CA -0.515 61.442 62.100 -0.238 0.000 1.004 41 T CB 1.694 70.488 68.868 -0.123 0.000 1.159 41 T HN 0.471 nan 8.240 nan 0.000 0.499 42 F N 0.592 120.594 119.950 0.086 0.000 2.572 42 F HA 0.669 5.195 4.527 -0.001 0.000 0.342 42 F C 1.684 177.516 175.800 0.053 0.000 1.064 42 F CA -1.398 56.656 58.000 0.090 0.000 1.008 42 F CB 1.243 40.310 39.000 0.112 0.000 1.303 42 F HN 0.560 nan 8.300 nan 0.000 0.492 43 K N 0.647 121.198 120.400 0.252 0.000 2.152 43 K HA -0.149 4.164 4.320 -0.012 0.000 0.206 43 K C 1.985 178.652 176.600 0.111 0.000 1.048 43 K CA 1.919 58.291 56.287 0.141 0.000 0.933 43 K CB -0.568 32.004 32.500 0.121 0.000 0.721 43 K HN 0.624 nan 8.250 nan 0.000 0.447 44 S N -1.837 113.945 115.700 0.135 0.000 2.442 44 S HA -0.008 4.455 4.470 -0.012 0.000 0.236 44 S C 1.628 176.262 174.600 0.057 0.000 1.007 44 S CA 1.140 59.390 58.200 0.083 0.000 0.965 44 S CB -0.354 62.894 63.200 0.079 0.000 0.773 44 S HN 0.506 nan 8.310 nan 0.000 0.504 45 G N 0.605 109.448 108.800 0.071 0.000 2.213 45 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.226 45 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.226 45 G C -0.154 174.734 174.900 -0.020 0.000 0.992 45 G CA 0.076 45.186 45.100 0.017 0.000 0.632 45 G HN 0.682 nan 8.290 nan 0.000 0.511 46 E N 1.388 121.593 120.200 0.008 0.000 2.465 46 E HA 0.417 4.760 4.350 -0.012 0.000 0.260 46 E C -0.171 176.308 176.600 -0.202 0.000 0.980 46 E CA 0.702 57.023 56.400 -0.132 0.000 0.927 46 E CB 0.290 29.943 29.700 -0.078 0.000 0.934 46 E HN 0.194 nan 8.360 nan 0.000 0.459 47 T N 4.265 118.524 114.554 -0.492 0.000 2.863 47 T HA 0.553 4.896 4.350 -0.012 0.000 0.285 47 T C -1.034 173.214 174.700 -0.754 0.000 1.009 47 T CA -0.479 61.369 62.100 -0.419 0.000 0.989 47 T CB 0.472 69.195 68.868 -0.242 0.000 1.004 47 T HN 0.281 nan 8.240 nan 0.000 0.455 48 F N 1.027 120.980 119.950 0.006 0.000 2.629 48 F HA 0.624 5.142 4.527 -0.014 0.000 0.316 48 F C -0.008 175.800 175.800 0.013 0.000 1.081 48 F CA -1.125 56.896 58.000 0.035 0.000 0.954 48 F CB 2.044 41.097 39.000 0.089 0.000 1.337 48 F HN 0.513 nan 8.300 nan 0.000 0.474 49 Q N -0.241 119.706 119.800 0.245 0.000 2.456 49 Q HA 0.824 5.157 4.340 -0.012 0.000 0.283 49 Q C -2.185 173.910 176.000 0.158 0.000 1.084 49 Q CA -1.139 54.746 55.803 0.137 0.000 0.801 49 Q CB 2.588 31.377 28.738 0.084 0.000 1.434 49 Q HN 0.419 nan 8.270 nan 0.000 0.419 50 V N 1.943 121.920 119.914 0.105 0.000 2.347 50 V HA 0.228 4.341 4.120 -0.012 0.000 0.280 50 V C -0.204 175.944 176.094 0.091 0.000 1.021 50 V CA -0.541 61.826 62.300 0.112 0.000 0.847 50 V CB 1.152 33.021 31.823 0.077 0.000 0.990 50 V HN 0.763 nan 8.190 nan 0.000 0.444 51 E N 2.599 122.875 120.200 0.128 0.000 2.418 51 E HA 0.177 4.520 4.350 -0.012 0.000 0.261 51 E C -0.393 176.267 176.600 0.100 0.000 1.070 51 E CA -0.350 56.121 56.400 0.119 0.000 0.931 51 E CB 1.095 30.894 29.700 0.166 0.000 0.954 51 E HN 0.456 nan 8.360 nan 0.000 0.439 52 V N 4.160 124.123 119.914 0.083 0.000 2.655 52 V HA 0.027 4.140 4.120 -0.012 0.000 0.300 52 V C -2.006 174.169 176.094 0.135 0.000 1.044 52 V CA -1.180 61.157 62.300 0.063 0.000 1.095 52 V CB 0.351 32.197 31.823 0.038 0.000 0.952 52 V HN 0.600 nan 8.190 nan 0.000 0.485 53 P HA 0.326 nan 4.420 nan 0.000 0.265 53 P C 0.205 177.642 177.300 0.229 0.000 1.193 53 P CA 0.596 63.776 63.100 0.135 0.000 0.765 53 P CB 0.644 32.347 31.700 0.006 0.000 0.823 54 G N 0.305 109.344 108.800 0.398 0.000 2.782 54 G HA2 0.260 4.213 3.960 -0.012 0.000 0.304 54 G HA3 0.260 4.213 3.960 -0.012 0.000 0.304 54 G C 0.645 175.549 174.900 0.008 0.000 1.315 54 G CA -0.366 44.785 45.100 0.085 0.000 0.791 54 G HN 0.212 nan 8.290 nan 0.000 0.519 55 S N 0.320 115.987 115.700 -0.056 0.000 2.419 55 S HA -0.146 4.317 4.470 -0.012 0.000 0.235 55 S C 2.277 176.805 174.600 -0.121 0.000 1.019 55 S CA 1.831 59.993 58.200 -0.063 0.000 0.982 55 S CB -0.112 63.052 63.200 -0.059 0.000 0.789 55 S HN 0.675 nan 8.310 nan 0.000 0.490 56 Q N 1.182 120.827 119.800 -0.259 0.000 2.482 56 Q HA -0.014 4.319 4.340 -0.012 0.000 0.209 56 Q C -0.540 175.251 176.000 -0.348 0.000 0.961 56 Q CA 0.779 56.380 55.803 -0.336 0.000 0.945 56 Q CB -0.491 27.972 28.738 -0.459 0.000 1.012 56 Q HN 0.625 nan 8.270 nan 0.000 0.515 57 H N 1.098 120.122 119.070 -0.077 0.000 2.458 57 H HA 0.472 5.021 4.556 -0.012 0.000 0.330 57 H C 0.270 175.586 175.328 -0.019 0.000 1.111 57 H CA -0.890 55.126 56.048 -0.053 0.000 1.245 57 H CB 1.424 31.160 29.762 -0.043 0.000 1.456 57 H HN 0.235 nan 8.280 nan 0.000 0.488 58 I N -0.990 119.657 120.570 0.129 0.000 2.970 58 I HA 0.203 4.366 4.170 -0.012 0.000 0.310 58 I C 0.461 176.622 176.117 0.074 0.000 1.010 58 I CA -0.760 60.589 61.300 0.081 0.000 1.228 58 I CB 1.024 39.068 38.000 0.073 0.000 1.433 58 I HN 0.479 nan 8.210 nan 0.000 0.573 59 D N 1.533 121.964 120.400 0.051 0.000 2.158 59 D HA -0.182 4.451 4.640 -0.012 0.000 0.197 59 D C 2.300 178.620 176.300 0.033 0.000 0.995 59 D CA 2.094 56.116 54.000 0.037 0.000 0.846 59 D CB -0.171 40.646 40.800 0.029 0.000 0.941 59 D HN 0.790 nan 8.370 nan 0.000 0.456 60 S N 0.156 115.880 115.700 0.041 0.000 2.442 60 S HA -0.152 4.311 4.470 -0.012 0.000 0.236 60 S C 1.761 176.383 174.600 0.036 0.000 1.007 60 S CA 0.669 58.893 58.200 0.039 0.000 0.965 60 S CB -0.300 62.929 63.200 0.050 0.000 0.773 60 S HN 0.317 nan 8.310 nan 0.000 0.504 61 Q N 0.444 120.268 119.800 0.040 0.000 2.378 61 Q HA 0.094 4.427 4.340 -0.012 0.000 0.205 61 Q C 1.680 177.654 176.000 -0.043 0.000 0.954 61 Q CA 0.386 56.199 55.803 0.016 0.000 0.901 61 Q CB 0.003 28.767 28.738 0.043 0.000 0.981 61 Q HN 0.341 nan 8.270 nan 0.000 0.483 62 K N 1.438 121.819 120.400 -0.032 0.000 2.020 62 K HA -0.159 4.154 4.320 -0.012 0.000 0.212 62 K C 1.761 178.339 176.600 -0.038 0.000 1.050 62 K CA 1.431 57.689 56.287 -0.049 0.000 0.929 62 K CB -0.232 32.257 32.500 -0.019 0.000 0.714 62 K HN 0.165 nan 8.250 nan 0.000 0.443 63 K N 0.286 120.677 120.400 -0.015 0.000 2.148 63 K HA -0.010 4.303 4.320 -0.012 0.000 0.204 63 K C 2.133 178.729 176.600 -0.007 0.000 1.050 63 K CA 0.981 57.264 56.287 -0.007 0.000 0.942 63 K CB -0.083 32.419 32.500 0.003 0.000 0.724 63 K HN 0.141 nan 8.250 nan 0.000 0.446 64 A N 1.368 124.184 122.820 -0.007 0.000 1.930 64 A HA -0.118 4.195 4.320 -0.012 0.000 0.217 64 A C 2.055 179.634 177.584 -0.010 0.000 1.175 64 A CA 1.106 53.143 52.037 0.001 0.000 0.627 64 A CB -0.452 18.558 19.000 0.017 0.000 0.815 64 A HN 0.150 nan 8.150 nan 0.000 0.443 65 I N -0.244 120.298 120.570 -0.046 0.000 2.179 65 I HA -0.219 3.944 4.170 -0.012 0.000 0.242 65 I C 2.390 178.492 176.117 -0.024 0.000 1.088 65 I CA 1.255 62.517 61.300 -0.063 0.000 1.357 65 I CB -0.291 37.612 38.000 -0.163 0.000 1.051 65 I HN 0.265 nan 8.210 nan 0.000 0.409 66 E N 0.489 120.676 120.200 -0.022 0.000 2.110 66 E HA -0.244 4.099 4.350 -0.012 0.000 0.193 66 E C 2.129 178.736 176.600 0.012 0.000 0.988 66 E CA 1.010 57.409 56.400 -0.002 0.000 0.804 66 E CB -0.419 29.279 29.700 -0.003 0.000 0.745 66 E HN 0.460 nan 8.360 nan 0.000 0.458 67 R N 0.187 120.693 120.500 0.010 0.000 2.075 67 R HA -0.101 4.232 4.340 -0.012 0.000 0.232 67 R C 2.312 178.626 176.300 0.025 0.000 1.126 67 R CA 1.456 57.565 56.100 0.016 0.000 0.963 67 R CB -0.201 30.107 30.300 0.013 0.000 0.858 67 R HN 0.061 nan 8.270 nan 0.000 0.435 68 M N 1.416 121.032 119.600 0.027 0.000 2.108 68 M HA -0.150 4.323 4.480 -0.012 0.000 0.261 68 M C 1.658 177.994 176.300 0.059 0.000 1.066 68 M CA 1.861 57.184 55.300 0.040 0.000 1.107 68 M CB -0.063 32.563 32.600 0.043 0.000 1.356 68 M HN 0.035 nan 8.290 nan 0.000 0.406 69 K N -0.286 120.150 120.400 0.062 0.000 2.057 69 K HA -0.149 4.163 4.320 -0.012 0.000 0.207 69 K C 1.634 178.293 176.600 0.099 0.000 1.049 69 K CA 1.502 57.847 56.287 0.098 0.000 0.931 69 K CB -0.347 32.202 32.500 0.082 0.000 0.714 69 K HN 0.382 nan 8.250 nan 0.000 0.440 70 D N 0.164 120.598 120.400 0.057 0.000 2.117 70 D HA -0.119 4.514 4.640 -0.012 0.000 0.197 70 D C 1.867 178.182 176.300 0.024 0.000 0.987 70 D CA 1.325 55.345 54.000 0.034 0.000 0.829 70 D CB -0.435 40.377 40.800 0.020 0.000 0.961 70 D HN 0.122 nan 8.370 nan 0.000 0.460 71 T N 1.308 115.881 114.554 0.033 0.000 2.708 71 T HA -0.080 4.263 4.350 -0.012 0.000 0.266 71 T C 2.235 176.959 174.700 0.040 0.000 1.037 71 T CA 0.633 62.750 62.100 0.029 0.000 1.146 71 T CB -0.335 68.551 68.868 0.031 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 L N 0.533 121.802 121.223 0.077 0.000 2.042 72 L HA -0.118 4.215 4.340 -0.012 0.000 0.210 72 L C 2.856 179.756 176.870 0.051 0.000 1.076 72 L CA 1.466 56.376 54.840 0.117 0.000 0.749 72 L CB -0.584 41.592 42.059 0.194 0.000 0.893 72 L HN 0.195 nan 8.230 nan 0.000 0.432 73 R N 0.530 120.995 120.500 -0.059 0.000 2.080 73 R HA -0.231 4.102 4.340 -0.012 0.000 0.236 73 R C 2.338 178.523 176.300 -0.192 0.000 1.137 73 R CA 2.004 57.857 56.100 -0.411 0.000 0.943 73 R CB -0.357 29.732 30.300 -0.352 0.000 0.846 73 R HN 0.199 nan 8.270 nan 0.000 0.431 74 I N 1.203 121.719 120.570 -0.089 0.000 2.394 74 I HA -0.219 3.944 4.170 -0.012 0.000 0.251 74 I C 2.249 178.342 176.117 -0.039 0.000 1.136 74 I CA 2.150 63.415 61.300 -0.058 0.000 1.425 74 I CB -0.381 37.597 38.000 -0.036 0.000 1.079 74 I HN 0.479 nan 8.210 nan 0.000 0.425 75 T N -2.028 112.523 114.554 -0.005 0.000 2.857 75 T HA -0.256 4.087 4.350 -0.012 0.000 0.266 75 T C 2.049 176.754 174.700 0.009 0.000 1.048 75 T CA 1.488 63.596 62.100 0.012 0.000 1.139 75 T CB -1.018 67.880 68.868 0.050 0.000 0.874 75 T HN 0.467 nan 8.240 nan 0.000 0.455 76 Y N 2.076 122.330 120.300 -0.077 0.000 2.145 76 Y HA 0.100 4.648 4.550 -0.004 0.000 0.286 76 Y C 2.062 177.914 175.900 -0.081 0.000 1.145 76 Y CA 1.085 59.138 58.100 -0.078 0.000 1.148 76 Y CB -0.565 37.819 38.460 -0.127 0.000 0.981 76 Y HN 0.185 nan 8.280 nan 0.000 0.507 77 L N -0.276 120.805 121.223 -0.236 0.000 2.131 77 L HA -0.191 4.142 4.340 -0.012 0.000 0.210 77 L C 2.240 178.968 176.870 -0.237 0.000 1.092 77 L CA 1.923 56.603 54.840 -0.266 0.000 0.759 77 L CB -0.877 41.115 42.059 -0.112 0.000 0.903 77 L HN 0.395 nan 8.230 nan 0.000 0.435 78 T N -4.333 110.121 114.554 -0.166 0.000 3.129 78 T HA 0.060 4.403 4.350 -0.012 0.000 0.251 78 T C 0.602 175.227 174.700 -0.124 0.000 1.117 78 T CA -0.202 61.827 62.100 -0.118 0.000 1.034 78 T CB -0.110 68.716 68.868 -0.069 0.000 0.968 78 T HN 0.362 nan 8.240 nan 0.000 0.526 79 E N 0.945 121.034 120.200 -0.184 0.000 2.389 79 E HA -0.143 4.200 4.350 -0.012 0.000 0.243 79 E C -0.819 175.749 176.600 -0.054 0.000 1.154 79 E CA 0.351 56.666 56.400 -0.142 0.000 0.723 79 E CB -2.154 27.468 29.700 -0.130 0.000 1.261 79 E HN 0.523 nan 8.360 nan 0.000 0.390 80 T N 1.088 115.624 114.554 -0.031 0.000 2.832 80 T HA 0.191 4.534 4.350 -0.012 0.000 0.296 80 T C 0.456 175.182 174.700 0.043 0.000 0.968 80 T CA -0.359 61.743 62.100 0.004 0.000 1.107 80 T CB 0.957 69.827 68.868 0.004 0.000 0.916 80 T HN 0.065 nan 8.240 nan 0.000 0.517 81 K N 2.831 123.254 120.400 0.040 0.000 2.368 81 K HA 0.280 4.593 4.320 -0.012 0.000 0.282 81 K C -0.121 176.514 176.600 0.058 0.000 1.035 81 K CA -0.080 56.242 56.287 0.058 0.000 0.973 81 K CB 0.543 33.062 32.500 0.031 0.000 0.957 81 K HN 0.518 nan 8.250 nan 0.000 0.474 82 I N 2.699 123.321 120.570 0.087 0.000 2.353 82 I HA -0.036 4.127 4.170 -0.012 0.000 0.293 82 I C 1.071 177.170 176.117 -0.030 0.000 0.992 82 I CA -0.127 61.203 61.300 0.050 0.000 1.268 82 I CB 1.374 39.451 38.000 0.129 0.000 1.387 82 I HN 0.748 nan 8.210 nan 0.000 0.478 83 D N 5.772 126.149 120.400 -0.037 0.000 2.178 83 D HA 0.071 4.704 4.640 -0.012 0.000 0.217 83 D C 0.308 176.557 176.300 -0.085 0.000 0.992 83 D CA 1.542 55.510 54.000 -0.054 0.000 0.895 83 D CB 0.529 41.308 40.800 -0.036 0.000 1.031 83 D HN 0.388 nan 8.370 nan 0.000 0.453 84 K N -0.630 119.722 120.400 -0.080 0.000 2.395 84 K HA 0.621 4.934 4.320 -0.012 0.000 0.245 84 K C -0.949 175.580 176.600 -0.118 0.000 1.017 84 K CA -0.845 55.385 56.287 -0.095 0.000 0.852 84 K CB 2.529 34.987 32.500 -0.071 0.000 1.311 84 K HN 0.021 nan 8.250 nan 0.000 0.452 85 L N 0.971 122.114 121.223 -0.134 0.000 2.436 85 L HA 0.392 4.725 4.340 -0.012 0.000 0.268 85 L C -1.072 175.721 176.870 -0.129 0.000 0.974 85 L CA -0.979 53.755 54.840 -0.177 0.000 0.826 85 L CB 2.094 43.933 42.059 -0.366 0.000 1.291 85 L HN 0.714 nan 8.230 nan 0.000 0.406 86 c N 5.322 123.825 118.600 -0.163 0.000 2.273 86 c HA 0.791 5.354 4.570 -0.012 0.000 0.328 86 c C 0.020 173.957 174.090 -0.255 0.000 1.275 86 c CA -0.405 55.806 56.329 -0.197 0.000 1.704 86 c CB 0.023 42.391 42.510 -0.236 0.000 2.326 86 c HN 0.586 nan 8.230 nan 0.000 0.517 87 V N 4.465 124.279 119.914 -0.167 0.000 2.962 87 V HA 0.701 4.814 4.120 -0.012 0.000 0.313 87 V C -0.826 175.212 176.094 -0.094 0.000 1.099 87 V CA -0.888 61.356 62.300 -0.093 0.000 0.971 87 V CB 1.696 33.655 31.823 0.227 0.000 1.028 87 V HN 0.911 nan 8.190 nan 0.000 0.430 88 W N 3.382 124.742 121.300 0.101 0.000 2.322 88 W HA 0.347 4.998 4.660 -0.014 0.000 0.307 88 W C 0.471 177.062 176.519 0.119 0.000 1.220 88 W CA -0.113 57.281 57.345 0.081 0.000 1.210 88 W CB 1.391 30.881 29.460 0.051 0.000 1.223 88 W HN 1.005 nan 8.180 nan 0.000 0.511 89 N N 1.195 120.076 118.700 0.301 0.000 2.268 89 N HA -0.139 4.594 4.740 -0.012 0.000 0.204 89 N C 0.351 175.971 175.510 0.184 0.000 1.124 89 N CA 0.035 53.228 53.050 0.238 0.000 0.838 89 N CB -0.502 38.102 38.487 0.195 0.000 0.994 89 N HN 0.275 nan 8.380 nan 0.000 0.489 90 N N 0.309 119.125 118.700 0.192 0.000 2.276 90 N HA 0.041 4.774 4.740 -0.012 0.000 0.212 90 N C -0.561 174.998 175.510 0.082 0.000 1.127 90 N CA 0.024 53.143 53.050 0.114 0.000 0.834 90 N CB 0.345 38.885 38.487 0.089 0.000 1.014 90 N HN -0.020 nan 8.380 nan 0.000 0.491 91 K N -0.132 120.334 120.400 0.111 0.000 2.477 91 K HA 0.461 4.774 4.320 -0.012 0.000 0.255 91 K C -0.984 175.662 176.600 0.076 0.000 0.952 91 K CA -0.395 55.939 56.287 0.078 0.000 0.826 91 K CB 1.980 34.535 32.500 0.093 0.000 1.331 91 K HN -0.086 nan 8.250 nan 0.000 0.437 92 T N 2.819 117.397 114.554 0.040 0.000 2.890 92 T HA 0.411 4.754 4.350 -0.012 0.000 0.295 92 T C -2.378 172.323 174.700 0.002 0.000 0.993 92 T CA -1.203 60.906 62.100 0.015 0.000 0.979 92 T CB 1.649 70.517 68.868 0.000 0.000 0.967 92 T HN 0.240 nan 8.240 nan 0.000 0.441 93 P HA 0.179 nan 4.420 nan 0.000 0.271 93 P C 0.110 177.437 177.300 0.045 0.000 1.244 93 P CA -0.522 62.556 63.100 -0.037 0.000 0.793 93 P CB 0.442 32.106 31.700 -0.061 0.000 0.984 94 N N -0.384 118.344 118.700 0.046 0.000 2.454 94 N HA 0.097 4.830 4.740 -0.012 0.000 0.254 94 N C -0.125 175.595 175.510 0.350 0.000 1.228 94 N CA 0.175 53.365 53.050 0.233 0.000 0.900 94 N CB 0.242 38.927 38.487 0.330 0.000 1.089 94 N HN 0.265 nan 8.380 nan 0.000 0.449 95 S N 2.504 118.428 115.700 0.372 0.000 2.457 95 S HA 0.310 4.773 4.470 -0.012 0.000 0.289 95 S C 0.001 174.848 174.600 0.411 0.000 1.163 95 S CA -0.819 57.626 58.200 0.408 0.000 1.078 95 S CB 0.242 63.702 63.200 0.434 0.000 0.987 95 S HN 0.319 nan 8.310 nan 0.000 0.482 96 I N 4.964 125.708 120.570 0.291 0.000 2.517 96 I HA 0.133 4.296 4.170 -0.012 0.000 0.285 96 I C 1.179 177.335 176.117 0.065 0.000 1.106 96 I CA -0.206 61.163 61.300 0.115 0.000 1.402 96 I CB 0.914 38.960 38.000 0.077 0.000 1.399 96 I HN 0.852 nan 8.210 nan 0.000 0.535 97 A N 5.630 128.266 122.820 -0.307 0.000 1.963 97 A HA 0.674 4.987 4.320 -0.012 0.000 0.207 97 A C 0.866 178.273 177.584 -0.294 0.000 1.243 97 A CA 0.759 52.430 52.037 -0.611 0.000 0.728 97 A CB 0.267 18.361 19.000 -1.510 0.000 0.895 97 A HN 0.733 nan 8.150 nan 0.000 0.467 98 A N -1.135 121.539 122.820 -0.244 0.000 2.609 98 A HA 0.721 5.034 4.320 -0.012 0.000 0.291 98 A C -1.208 176.307 177.584 -0.115 0.000 1.096 98 A CA -0.267 51.684 52.037 -0.144 0.000 0.684 98 A CB 0.847 19.762 19.000 -0.142 0.000 1.282 98 A HN 0.748 nan 8.150 nan 0.000 0.412 99 I N 0.577 121.104 120.570 -0.072 0.000 2.802 99 I HA 0.713 4.876 4.170 -0.012 0.000 0.298 99 I C -0.648 175.445 176.117 -0.041 0.000 1.176 99 I CA -0.354 60.911 61.300 -0.058 0.000 1.025 99 I CB 2.358 40.342 38.000 -0.026 0.000 1.243 99 I HN 0.957 nan 8.210 nan 0.000 0.424 100 S N 6.485 122.161 115.700 -0.040 0.000 2.548 100 S HA 0.808 5.271 4.470 -0.012 0.000 0.286 100 S C -0.975 173.614 174.600 -0.018 0.000 1.098 100 S CA -0.840 57.343 58.200 -0.028 0.000 0.930 100 S CB 2.039 65.219 63.200 -0.034 0.000 1.070 100 S HN 0.620 nan 8.310 nan 0.000 0.480 101 M N 2.222 121.816 119.600 -0.009 0.000 2.393 101 M HA 0.554 5.027 4.480 -0.012 0.000 0.299 101 M C -0.860 175.437 176.300 -0.005 0.000 1.103 101 M CA -0.322 54.978 55.300 -0.001 0.000 0.910 101 M CB 2.654 35.259 32.600 0.010 0.000 1.659 101 M HN 0.869 nan 8.290 nan 0.000 0.445 102 K N 2.022 122.419 120.400 -0.005 0.000 2.464 102 K HA 0.574 4.887 4.320 -0.012 0.000 0.253 102 K C -1.477 175.121 176.600 -0.004 0.000 0.933 102 K CA -0.689 55.594 56.287 -0.006 0.000 0.801 102 K CB 1.686 34.179 32.500 -0.011 0.000 1.271 102 K HN 0.673 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667