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 3duu_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSAGERVT MScKSSRNQK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTINGVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 0.885 121.472 120.570 0.029 0.000 2.581 2 I HA 0.115 4.286 4.170 0.001 0.000 0.285 2 I C 0.201 176.338 176.117 0.033 0.000 1.129 2 I CA 0.058 61.375 61.300 0.029 0.000 1.397 2 I CB 0.501 38.522 38.000 0.036 0.000 1.399 2 I HN -0.104 nan 8.210 nan 0.000 0.537 3 V N 8.124 128.060 119.914 0.035 0.000 2.409 3 V HA 0.370 4.490 4.120 0.001 0.000 0.291 3 V C 0.065 176.191 176.094 0.053 0.000 1.020 3 V CA -0.571 61.754 62.300 0.043 0.000 0.848 3 V CB 1.766 33.613 31.823 0.040 0.000 0.990 3 V HN 0.478 nan 8.190 nan 0.000 0.430 4 L N 4.964 126.220 121.223 0.056 0.000 2.276 4 L HA 0.596 4.937 4.340 0.001 0.000 0.286 4 L C 0.440 177.355 176.870 0.074 0.000 1.061 4 L CA -0.170 54.709 54.840 0.066 0.000 0.807 4 L CB 1.679 43.760 42.059 0.035 0.000 1.177 4 L HN 0.769 nan 8.230 nan 0.000 0.429 5 T N -0.074 114.532 114.554 0.085 0.000 2.809 5 T HA 0.448 4.798 4.350 0.001 0.000 0.296 5 T C -0.415 174.348 174.700 0.105 0.000 1.015 5 T CA -0.933 61.219 62.100 0.086 0.000 0.954 5 T CB 1.053 69.965 68.868 0.074 0.000 0.950 5 T HN 0.509 nan 8.240 nan 0.000 0.450 6 Q N 2.074 121.940 119.800 0.109 0.000 2.257 6 Q HA 0.626 4.966 4.340 0.001 0.000 0.255 6 Q C -0.522 175.551 176.000 0.122 0.000 0.920 6 Q CA -0.712 55.174 55.803 0.138 0.000 0.927 6 Q CB 1.820 30.643 28.738 0.141 0.000 1.229 6 Q HN 0.701 nan 8.270 nan 0.000 0.433 7 S N 2.289 118.068 115.700 0.131 0.000 2.536 7 S HA 0.643 5.113 4.470 0.001 0.000 0.287 7 S C -2.452 172.206 174.600 0.097 0.000 1.101 7 S CA -1.630 56.628 58.200 0.096 0.000 0.950 7 S CB 1.191 64.436 63.200 0.076 0.000 1.056 7 S HN 0.323 nan 8.310 nan 0.000 0.481 8 P HA 0.351 nan 4.420 nan 0.000 0.293 8 P C 0.359 177.695 177.300 0.060 0.000 1.298 8 P CA -0.342 62.790 63.100 0.053 0.000 0.757 8 P CB 0.330 32.051 31.700 0.035 0.000 1.262 9 S N -1.595 114.133 115.700 0.048 0.000 2.377 9 S HA 0.038 4.509 4.470 0.001 0.000 0.223 9 S C 0.815 175.440 174.600 0.042 0.000 1.030 9 S CA 1.100 59.327 58.200 0.046 0.000 0.970 9 S CB -0.395 62.828 63.200 0.038 0.000 0.830 9 S HN 0.714 nan 8.310 nan 0.000 0.473 10 S N 0.051 115.774 115.700 0.037 0.000 2.615 10 S HA 0.747 5.218 4.470 0.001 0.000 0.269 10 S C -1.345 173.270 174.600 0.025 0.000 1.161 10 S CA -1.181 57.039 58.200 0.035 0.000 0.817 10 S CB 1.589 64.808 63.200 0.031 0.000 1.131 10 S HN 0.501 nan 8.310 nan 0.000 0.467 11 L N -2.162 119.074 121.223 0.021 0.000 2.653 11 L HA 0.986 5.327 4.340 0.001 0.000 0.257 11 L C -1.453 175.420 176.870 0.005 0.000 0.969 11 L CA -1.226 53.618 54.840 0.008 0.000 0.869 11 L CB 1.473 43.530 42.059 -0.004 0.000 1.439 11 L HN 1.141 nan 8.230 nan 0.000 0.414 12 A N 2.679 125.499 122.820 0.000 0.000 2.363 12 A HA 0.764 5.085 4.320 0.001 0.000 0.296 12 A C -0.317 177.262 177.584 -0.009 0.000 1.237 12 A CA -0.364 51.674 52.037 0.000 0.000 0.773 12 A CB 1.056 20.059 19.000 0.005 0.000 1.153 12 A HN 1.065 nan 8.150 nan 0.000 0.473 13 V N 0.219 120.124 119.914 -0.016 0.000 3.193 13 V HA 0.804 4.925 4.120 0.001 0.000 0.320 13 V C 0.526 176.610 176.094 -0.018 0.000 1.112 13 V CA -0.719 61.567 62.300 -0.024 0.000 1.026 13 V CB 1.262 33.061 31.823 -0.041 0.000 1.128 13 V HN 0.655 nan 8.190 nan 0.000 0.452 14 S N 0.265 115.953 115.700 -0.021 0.000 2.681 14 S HA 0.716 5.187 4.470 0.001 0.000 0.270 14 S C 0.334 174.921 174.600 -0.022 0.000 1.209 14 S CA -0.002 58.188 58.200 -0.017 0.000 0.988 14 S CB 1.203 64.393 63.200 -0.016 0.000 1.006 14 S HN 1.428 nan 8.310 nan 0.000 0.558 15 A N 0.034 122.844 122.820 -0.017 0.000 2.454 15 A HA 0.529 4.850 4.320 0.001 0.000 0.260 15 A C 1.342 178.909 177.584 -0.028 0.000 1.106 15 A CA 0.256 52.281 52.037 -0.020 0.000 0.780 15 A CB -1.181 17.813 19.000 -0.010 0.000 1.044 15 A HN 1.644 nan 8.150 nan 0.000 0.498 16 G N 1.603 110.378 108.800 -0.041 0.000 2.213 16 G HA2 -0.170 3.791 3.960 0.001 0.000 0.226 16 G HA3 -0.170 3.791 3.960 0.001 0.000 0.226 16 G C 0.154 175.020 174.900 -0.056 0.000 0.992 16 G CA 0.222 45.294 45.100 -0.047 0.000 0.632 16 G HN 0.747 nan 8.290 nan 0.000 0.511 17 E N -0.040 120.126 120.200 -0.057 0.000 2.421 17 E HA 0.503 4.854 4.350 0.001 0.000 0.253 17 E C 0.489 177.038 176.600 -0.084 0.000 1.277 17 E CA -0.415 55.948 56.400 -0.061 0.000 0.968 17 E CB 0.605 30.274 29.700 -0.051 0.000 1.040 17 E HN 0.356 nan 8.360 nan 0.000 0.512 18 R N 0.320 120.770 120.500 -0.082 0.000 2.288 18 R HA 0.344 4.685 4.340 0.001 0.000 0.326 18 R C -1.470 174.764 176.300 -0.109 0.000 0.959 18 R CA -0.380 55.660 56.100 -0.101 0.000 0.834 18 R CB 0.438 30.688 30.300 -0.083 0.000 1.157 18 R HN 0.190 nan 8.270 nan 0.000 0.470 19 V N 4.120 123.945 119.914 -0.147 0.000 2.513 19 V HA 0.590 4.711 4.120 0.001 0.000 0.299 19 V C -0.286 175.700 176.094 -0.180 0.000 1.035 19 V CA -0.590 61.617 62.300 -0.154 0.000 0.889 19 V CB 2.108 33.824 31.823 -0.179 0.000 0.988 19 V HN 0.897 nan 8.190 nan 0.000 0.440 20 T N 5.901 120.368 114.554 -0.144 0.000 2.907 20 T HA 0.800 5.151 4.350 0.001 0.000 0.292 20 T C -0.540 174.088 174.700 -0.120 0.000 1.043 20 T CA -0.623 61.388 62.100 -0.150 0.000 1.003 20 T CB 1.675 70.481 68.868 -0.104 0.000 1.084 20 T HN 0.751 nan 8.240 nan 0.000 0.483 21 M N -0.075 119.447 119.600 -0.129 0.000 2.421 21 M HA 0.735 5.215 4.480 0.001 0.000 0.287 21 M C -1.348 174.997 176.300 0.075 0.000 1.183 21 M CA -0.834 54.451 55.300 -0.024 0.000 0.916 21 M CB 2.212 34.803 32.600 -0.015 0.000 1.701 21 M HN 0.370 nan 8.290 nan 0.000 0.470 22 S N 0.967 116.782 115.700 0.191 0.000 2.638 22 S HA 0.744 5.215 4.470 0.001 0.000 0.298 22 S C -1.289 173.546 174.600 0.392 0.000 1.111 22 S CA -0.653 57.702 58.200 0.259 0.000 1.027 22 S CB 1.938 65.228 63.200 0.150 0.000 1.064 22 S HN 0.803 nan 8.310 nan 0.000 0.525 23 c N 2.850 121.701 118.600 0.418 0.000 2.571 23 c HA 0.603 5.174 4.570 0.001 0.000 0.343 23 c C -0.689 173.582 174.090 0.302 0.000 1.082 23 c CA -0.819 55.719 56.329 0.348 0.000 1.339 23 c CB -0.066 42.649 42.510 0.343 0.000 1.893 23 c HN 0.911 nan 8.230 nan 0.000 0.445 24 K N 3.292 123.807 120.400 0.192 0.000 2.183 24 K HA 0.649 4.970 4.320 0.001 0.000 0.274 24 K C -0.128 176.556 176.600 0.141 0.000 1.009 24 K CA 0.208 56.580 56.287 0.141 0.000 0.888 24 K CB 1.289 33.841 32.500 0.088 0.000 1.078 24 K HN 0.642 nan 8.250 nan 0.000 0.459 25 S N 2.439 118.229 115.700 0.149 0.000 2.593 25 S HA 0.281 4.751 4.470 0.001 0.000 0.297 25 S C 0.641 175.282 174.600 0.069 0.000 1.112 25 S CA -0.603 57.676 58.200 0.132 0.000 1.043 25 S CB 1.383 64.712 63.200 0.215 0.000 1.054 25 S HN 0.689 nan 8.310 nan 0.000 0.516 26 S N 2.107 117.836 115.700 0.049 0.000 2.402 26 S HA 0.006 4.477 4.470 0.001 0.000 0.229 26 S C 1.418 176.020 174.600 0.003 0.000 1.021 26 S CA 1.319 59.534 58.200 0.024 0.000 0.974 26 S CB -0.569 62.643 63.200 0.021 0.000 0.800 26 S HN 0.835 nan 8.310 nan 0.000 0.484 27 R N 0.344 120.836 120.500 -0.013 0.000 1.305 27 R HA -0.257 4.083 4.340 0.001 0.000 0.021 27 R C 1.017 177.305 176.300 -0.021 0.000 0.959 27 R CA 1.969 58.057 56.100 -0.020 0.000 1.968 27 R CB -2.122 28.159 30.300 -0.033 0.000 0.170 27 R HN 0.618 nan 8.270 nan 0.000 0.730 28 N N 2.088 120.772 118.700 -0.026 0.000 2.550 28 N HA -0.134 4.607 4.740 0.001 0.000 0.186 28 N C -0.319 175.154 175.510 -0.061 0.000 1.110 28 N CA 1.060 54.077 53.050 -0.056 0.000 0.912 28 N CB 0.043 38.478 38.487 -0.087 0.000 0.968 28 N HN 0.644 nan 8.380 nan 0.000 0.448 29 Q N -0.683 119.107 119.800 -0.016 0.000 2.502 29 Q HA -0.151 4.189 4.340 0.001 0.000 0.273 29 Q C -1.074 174.929 176.000 0.005 0.000 1.127 29 Q CA 0.915 56.718 55.803 0.002 0.000 0.952 29 Q CB -1.633 27.099 28.738 -0.010 0.000 1.333 29 Q HN 0.566 nan 8.270 nan 0.000 0.494 30 K N 0.306 120.720 120.400 0.023 0.000 2.295 30 K HA 0.547 4.868 4.320 0.001 0.000 0.239 30 K C -0.305 176.441 176.600 0.244 0.000 0.991 30 K CA -1.082 55.227 56.287 0.036 0.000 0.845 30 K CB 1.011 33.355 32.500 -0.259 0.000 1.197 30 K HN -0.004 nan 8.250 nan 0.000 0.441 31 N N 1.272 120.150 118.700 0.297 0.000 2.456 31 N HA 0.147 4.888 4.740 0.001 0.000 0.288 31 N C -0.903 174.895 175.510 0.479 0.000 1.059 31 N CA -0.210 53.095 53.050 0.425 0.000 0.946 31 N CB 0.832 39.615 38.487 0.493 0.000 1.150 31 N HN 0.503 nan 8.380 nan 0.000 0.479 32 Y N 1.938 122.371 120.300 0.223 0.000 2.832 32 Y HA 0.249 4.800 4.550 0.001 0.000 0.372 32 Y C -0.023 175.907 175.900 0.050 0.000 1.238 32 Y CA -0.563 57.665 58.100 0.212 0.000 1.713 32 Y CB 0.372 38.989 38.460 0.261 0.000 1.809 32 Y HN 0.345 nan 8.280 nan 0.000 0.472 33 L N 1.215 122.439 121.223 0.001 0.000 2.354 33 L HA 0.959 5.300 4.340 0.001 0.000 0.264 33 L C -1.117 175.674 176.870 -0.131 0.000 1.008 33 L CA -0.586 54.110 54.840 -0.240 0.000 0.819 33 L CB 1.902 43.481 42.059 -0.799 0.000 1.339 33 L HN 0.159 nan 8.230 nan 0.000 0.420 34 A N 2.356 125.056 122.820 -0.199 0.000 2.520 34 A HA 0.695 5.016 4.320 0.001 0.000 0.298 34 A C -2.346 175.049 177.584 -0.315 0.000 1.051 34 A CA -0.427 51.498 52.037 -0.187 0.000 0.690 34 A CB 0.769 19.627 19.000 -0.237 0.000 1.281 34 A HN 0.633 nan 8.150 nan 0.000 0.402 35 W N 0.779 121.916 121.300 -0.273 0.000 2.573 35 W HA 0.695 5.356 4.660 0.001 0.000 0.326 35 W C -0.889 175.461 176.519 -0.282 0.000 1.049 35 W CA 0.133 57.418 57.345 -0.099 0.000 1.220 35 W CB 1.284 30.778 29.460 0.056 0.000 1.373 35 W HN 0.613 nan 8.180 nan 0.000 0.507 36 Y N 0.982 121.512 120.300 0.383 0.000 2.509 36 Y HA 0.398 4.949 4.550 0.001 0.000 0.341 36 Y C 0.069 176.065 175.900 0.160 0.000 1.038 36 Y CA -1.370 56.885 58.100 0.257 0.000 1.089 36 Y CB 1.863 40.497 38.460 0.290 0.000 1.241 36 Y HN 0.269 nan 8.280 nan 0.000 0.468 37 Q N 2.358 122.245 119.800 0.144 0.000 2.316 37 Q HA 0.333 4.674 4.340 0.001 0.000 0.264 37 Q C -1.525 174.433 176.000 -0.070 0.000 0.987 37 Q CA -0.803 54.893 55.803 -0.178 0.000 0.852 37 Q CB 1.771 30.384 28.738 -0.208 0.000 1.287 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 4.093 123.811 119.800 -0.137 0.000 2.490 38 Q HA 0.272 4.612 4.340 0.001 0.000 0.255 38 Q C -1.121 174.838 176.000 -0.068 0.000 0.997 38 Q CA -0.383 55.398 55.803 -0.036 0.000 0.709 38 Q CB 1.110 29.892 28.738 0.073 0.000 1.255 38 Q HN 0.528 nan 8.270 nan 0.000 0.486 39 K N 2.789 123.160 120.400 -0.049 0.000 2.397 39 K HA 0.098 4.419 4.320 0.001 0.000 0.265 39 K C -2.370 174.226 176.600 -0.007 0.000 0.982 39 K CA -1.154 55.121 56.287 -0.020 0.000 0.931 39 K CB -0.014 32.485 32.500 -0.002 0.000 0.943 39 K HN 0.357 nan 8.250 nan 0.000 0.501 40 P HA -0.023 nan 4.420 nan 0.000 0.267 40 P C 0.295 177.596 177.300 0.003 0.000 1.205 40 P CA 0.711 63.814 63.100 0.006 0.000 0.765 40 P CB 0.590 32.297 31.700 0.011 0.000 0.828 41 G N 1.605 110.405 108.800 -0.000 0.000 2.143 41 G HA2 -0.238 3.723 3.960 0.001 0.000 0.248 41 G HA3 -0.238 3.723 3.960 0.001 0.000 0.248 41 G C -0.025 174.871 174.900 -0.007 0.000 0.991 41 G CA -0.179 44.919 45.100 -0.004 0.000 0.689 41 G HN 0.574 nan 8.290 nan 0.000 0.522 42 Q N -0.517 119.278 119.800 -0.008 0.000 2.552 42 Q HA 0.666 5.007 4.340 0.001 0.000 0.289 42 Q C 0.322 176.311 176.000 -0.017 0.000 1.097 42 Q CA -0.280 55.517 55.803 -0.010 0.000 0.812 42 Q CB 1.765 30.499 28.738 -0.006 0.000 1.460 42 Q HN 0.607 nan 8.270 nan 0.000 0.452 43 S N 0.218 115.907 115.700 -0.018 0.000 2.601 43 S HA 0.462 4.933 4.470 0.001 0.000 0.271 43 S C -2.338 172.254 174.600 -0.013 0.000 1.305 43 S CA -1.024 57.160 58.200 -0.026 0.000 1.022 43 S CB 0.451 63.638 63.200 -0.023 0.000 0.940 43 S HN 0.234 nan 8.310 nan 0.000 0.525 44 P HA 0.237 nan 4.420 nan 0.000 0.272 44 P C -0.833 176.512 177.300 0.075 0.000 1.248 44 P CA -0.285 62.835 63.100 0.033 0.000 0.799 44 P CB 0.276 31.962 31.700 -0.023 0.000 0.997 45 K N 0.838 121.334 120.400 0.159 0.000 2.587 45 K HA 0.269 4.590 4.320 0.001 0.000 0.256 45 K C -1.467 175.252 176.600 0.199 0.000 0.974 45 K CA -0.804 55.562 56.287 0.131 0.000 0.855 45 K CB 0.826 33.349 32.500 0.039 0.000 1.292 45 K HN 0.216 nan 8.250 nan 0.000 0.444 46 L N 4.943 126.287 121.223 0.202 0.000 2.559 46 L HA 0.022 4.363 4.340 0.001 0.000 0.274 46 L C 0.000 176.831 176.870 -0.065 0.000 1.205 46 L CA 0.381 55.245 54.840 0.040 0.000 0.907 46 L CB 0.493 42.562 42.059 0.017 0.000 1.153 46 L HN 0.851 nan 8.230 nan 0.000 0.490 47 L N 5.994 127.138 121.223 -0.131 0.000 2.349 47 L HA 0.406 4.746 4.340 0.001 0.000 0.200 47 L C 0.406 177.210 176.870 -0.111 0.000 1.064 47 L CA 0.887 55.646 54.840 -0.135 0.000 0.821 47 L CB -0.027 41.989 42.059 -0.071 0.000 1.027 47 L HN 0.519 nan 8.230 nan 0.000 0.476 48 I N -1.214 119.308 120.570 -0.081 0.000 2.692 48 I HA 0.223 4.394 4.170 0.001 0.000 0.293 48 I C -1.339 174.729 176.117 -0.080 0.000 1.200 48 I CA -0.914 60.328 61.300 -0.096 0.000 1.036 48 I CB 2.300 40.299 38.000 -0.002 0.000 1.258 48 I HN 0.011 nan 8.210 nan 0.000 0.421 49 Y N 2.133 122.329 120.300 -0.174 0.000 2.659 49 Y HA 0.585 5.136 4.550 0.001 0.000 0.333 49 Y C -0.386 175.467 175.900 -0.079 0.000 1.064 49 Y CA -1.467 56.482 58.100 -0.252 0.000 1.141 49 Y CB 0.493 38.646 38.460 -0.512 0.000 1.316 49 Y HN 0.587 nan 8.280 nan 0.000 0.509 50 W N 0.740 122.094 121.300 0.090 0.000 5.400 50 W HA -0.312 4.349 4.660 0.001 0.000 0.357 50 W C 1.129 177.664 176.519 0.026 0.000 1.291 50 W CA 2.407 59.765 57.345 0.022 0.000 0.911 50 W CB -2.094 27.399 29.460 0.056 0.000 2.382 50 W HN 1.534 nan 8.180 nan 0.000 1.557 51 A N -2.869 120.063 122.820 0.188 0.000 3.250 51 A HA -0.388 3.933 4.320 0.001 0.000 0.237 51 A C 1.679 179.372 177.584 0.181 0.000 0.676 51 A CA 3.546 55.703 52.037 0.200 0.000 1.294 51 A CB -1.983 17.204 19.000 0.312 0.000 1.250 51 A HN 1.223 nan 8.150 nan 0.000 0.686 52 S N -2.394 113.370 115.700 0.108 0.000 2.651 52 S HA 0.355 4.826 4.470 0.001 0.000 0.259 52 S C 0.462 175.019 174.600 -0.070 0.000 1.073 52 S CA 0.939 59.163 58.200 0.039 0.000 1.090 52 S CB 0.023 63.267 63.200 0.074 0.000 1.042 52 S HN 0.945 nan 8.310 nan 0.000 0.581 53 T N 4.074 118.512 114.554 -0.194 0.000 2.779 53 T HA 0.289 4.640 4.350 0.001 0.000 0.296 53 T C -0.063 174.302 174.700 -0.557 0.000 0.938 53 T CA -0.138 61.703 62.100 -0.431 0.000 1.119 53 T CB 0.386 68.790 68.868 -0.774 0.000 0.891 53 T HN 0.226 nan 8.240 nan 0.000 0.526 54 R N 2.733 123.045 120.500 -0.313 0.000 2.316 54 R HA 0.127 4.468 4.340 0.001 0.000 0.314 54 R C 0.414 176.594 176.300 -0.200 0.000 1.069 54 R CA -0.573 55.398 56.100 -0.215 0.000 0.959 54 R CB 0.590 30.833 30.300 -0.095 0.000 0.987 54 R HN 0.586 nan 8.270 nan 0.000 0.446 55 E N 2.132 122.258 120.200 -0.124 0.000 2.415 55 E HA -0.032 4.319 4.350 0.001 0.000 0.263 55 E C -0.656 175.941 176.600 -0.005 0.000 0.995 55 E CA 0.269 56.691 56.400 0.037 0.000 0.915 55 E CB 0.608 30.341 29.700 0.055 0.000 0.951 55 E HN 0.393 nan 8.360 nan 0.000 0.449 56 S N 3.323 119.036 115.700 0.022 0.000 2.599 56 S HA 0.256 4.726 4.470 0.001 0.000 0.303 56 S C 1.309 175.901 174.600 -0.014 0.000 1.267 56 S CA 0.569 58.770 58.200 0.002 0.000 1.055 56 S CB 0.186 63.390 63.200 0.007 0.000 0.790 56 S HN 0.987 nan 8.310 nan 0.000 0.500 57 G N 1.185 109.978 108.800 -0.013 0.000 2.253 57 G HA2 -0.272 3.689 3.960 0.001 0.000 0.251 57 G HA3 -0.272 3.689 3.960 0.001 0.000 0.251 57 G C 0.172 175.056 174.900 -0.027 0.000 0.998 57 G CA 0.006 45.096 45.100 -0.015 0.000 0.621 57 G HN 0.812 nan 8.290 nan 0.000 0.524 58 V N 3.360 123.243 119.914 -0.050 0.000 2.572 58 V HA 0.388 4.509 4.120 0.001 0.000 0.291 58 V C -1.144 174.952 176.094 0.004 0.000 1.039 58 V CA -0.875 61.372 62.300 -0.089 0.000 1.055 58 V CB 1.090 32.817 31.823 -0.160 0.000 0.969 58 V HN 0.212 nan 8.190 nan 0.000 0.482 59 P HA 0.147 nan 4.420 nan 0.000 0.269 59 P C 0.154 177.569 177.300 0.192 0.000 1.209 59 P CA -0.268 62.936 63.100 0.174 0.000 0.776 59 P CB 0.506 32.378 31.700 0.287 0.000 0.876 60 D N 1.150 121.611 120.400 0.103 0.000 2.190 60 D HA -0.193 4.448 4.640 0.001 0.000 0.200 60 D C 1.743 178.078 176.300 0.057 0.000 0.992 60 D CA 1.249 55.287 54.000 0.063 0.000 0.854 60 D CB -0.312 40.504 40.800 0.027 0.000 0.936 60 D HN 0.362 nan 8.370 nan 0.000 0.462 61 R N -0.191 120.339 120.500 0.051 0.000 2.134 61 R HA -0.149 4.191 4.340 0.001 0.000 0.248 61 R C 0.268 176.466 176.300 -0.169 0.000 1.143 61 R CA 0.769 56.808 56.100 -0.102 0.000 0.957 61 R CB -0.642 29.519 30.300 -0.232 0.000 0.867 61 R HN 0.241 nan 8.270 nan 0.000 0.441 62 F N 1.326 121.240 119.950 -0.061 0.000 2.466 62 F HA 0.082 4.610 4.527 0.001 0.000 0.363 62 F C 0.281 176.015 175.800 -0.111 0.000 1.109 62 F CA 0.156 58.101 58.000 -0.091 0.000 1.161 62 F CB 0.817 39.786 39.000 -0.052 0.000 1.117 62 F HN -0.142 nan 8.300 nan 0.000 0.539 63 T N 1.514 116.047 114.554 -0.034 0.000 2.786 63 T HA 0.612 4.962 4.350 0.001 0.000 0.283 63 T C 0.296 174.921 174.700 -0.125 0.000 0.992 63 T CA -0.923 61.139 62.100 -0.063 0.000 0.954 63 T CB 1.388 70.211 68.868 -0.076 0.000 0.934 63 T HN 0.739 nan 8.240 nan 0.000 0.440 64 G N 1.692 110.436 108.800 -0.093 0.000 2.377 64 G HA2 0.584 4.545 3.960 0.001 0.000 0.299 64 G HA3 0.584 4.545 3.960 0.001 0.000 0.299 64 G C -0.380 174.522 174.900 0.004 0.000 1.150 64 G CA -0.627 44.414 45.100 -0.098 0.000 0.847 64 G HN 1.009 nan 8.290 nan 0.000 0.501 65 S N 0.206 115.943 115.700 0.062 0.000 2.550 65 S HA 0.928 5.399 4.470 0.001 0.000 0.270 65 S C -0.117 174.606 174.600 0.206 0.000 1.145 65 S CA 0.169 58.431 58.200 0.104 0.000 0.852 65 S CB 1.745 64.963 63.200 0.029 0.000 1.119 65 S HN 2.583 nan 8.310 nan 0.000 0.465 66 G N 0.493 109.388 108.800 0.157 0.000 2.408 66 G HA2 0.456 4.417 3.960 0.001 0.000 0.682 66 G HA3 0.456 4.417 3.960 0.001 0.000 0.682 66 G C -0.610 174.342 174.900 0.086 0.000 1.303 66 G CA 0.048 45.186 45.100 0.064 0.000 0.966 66 G HN 2.520 nan 8.290 nan 0.000 0.560 67 S N -1.450 114.087 115.700 -0.272 0.000 2.580 67 S HA 0.896 5.367 4.470 0.001 0.000 0.281 67 S C 0.889 175.290 174.600 -0.331 0.000 1.129 67 S CA 0.733 58.872 58.200 -0.101 0.000 0.862 67 S CB 1.265 64.496 63.200 0.052 0.000 1.090 67 S HN 3.159 nan 8.310 nan 0.000 0.451 68 G N 1.833 110.592 108.800 -0.068 0.000 3.127 68 G HA2 -0.260 3.700 3.960 0.001 0.000 0.280 68 G HA3 -0.260 3.700 3.960 0.001 0.000 0.280 68 G C 0.702 175.557 174.900 -0.075 0.000 1.491 68 G CA 1.038 46.100 45.100 -0.063 0.000 1.029 68 G HN 2.318 nan 8.290 nan 0.000 0.582 69 T N -2.006 112.415 114.554 -0.222 0.000 3.145 69 T HA 0.514 4.864 4.350 0.001 0.000 0.281 69 T C -0.328 174.233 174.700 -0.231 0.000 1.003 69 T CA 0.812 62.849 62.100 -0.104 0.000 0.901 69 T CB 0.728 69.573 68.868 -0.040 0.000 1.112 69 T HN 0.484 nan 8.240 nan 0.000 0.535 70 D N 0.828 120.837 120.400 -0.651 0.000 2.696 70 D HA 0.553 5.193 4.640 0.001 0.000 0.251 70 D C -1.336 174.496 176.300 -0.781 0.000 1.188 70 D CA -0.229 53.493 54.000 -0.463 0.000 0.876 70 D CB 1.873 42.528 40.800 -0.242 0.000 1.334 70 D HN 0.226 nan 8.370 nan 0.000 0.540 71 F N 0.093 120.146 119.950 0.171 0.000 2.626 71 F HA 0.503 5.030 4.527 0.001 0.000 0.311 71 F C 0.607 176.583 175.800 0.292 0.000 1.088 71 F CA -0.776 57.374 58.000 0.250 0.000 0.949 71 F CB 2.320 41.538 39.000 0.362 0.000 1.322 71 F HN 0.084 nan 8.300 nan 0.000 0.461 72 T N -0.218 114.564 114.554 0.381 0.000 2.865 72 T HA 0.796 5.147 4.350 0.001 0.000 0.294 72 T C -2.082 172.421 174.700 -0.329 0.000 1.119 72 T CA -0.777 61.388 62.100 0.110 0.000 1.007 72 T CB 1.940 70.818 68.868 0.017 0.000 1.225 72 T HN 0.713 nan 8.240 nan 0.000 0.515 73 L N 1.362 122.195 121.223 -0.650 0.000 2.406 73 L HA 0.731 5.072 4.340 0.001 0.000 0.272 73 L C -0.700 175.890 176.870 -0.467 0.000 0.980 73 L CA -0.001 54.340 54.840 -0.832 0.000 0.831 73 L CB 2.074 43.252 42.059 -1.469 0.000 1.253 73 L HN 0.951 nan 8.230 nan 0.000 0.406 74 T N 6.320 120.669 114.554 -0.341 0.000 2.824 74 T HA 0.600 4.951 4.350 0.001 0.000 0.280 74 T C -0.038 174.468 174.700 -0.324 0.000 0.995 74 T CA -0.081 61.855 62.100 -0.273 0.000 1.009 74 T CB 0.999 69.755 68.868 -0.188 0.000 0.955 74 T HN 0.454 nan 8.240 nan 0.000 0.452 75 I N 3.623 123.975 120.570 -0.363 0.000 2.388 75 I HA 0.263 4.434 4.170 0.001 0.000 0.281 75 I C -0.180 175.744 176.117 -0.322 0.000 1.046 75 I CA -0.846 60.170 61.300 -0.473 0.000 1.187 75 I CB 0.464 38.135 38.000 -0.550 0.000 1.351 75 I HN 0.507 nan 8.210 nan 0.000 0.472 76 N N 5.064 123.604 118.700 -0.266 0.000 2.431 76 N HA 0.312 5.053 4.740 0.001 0.000 0.265 76 N C 0.573 175.981 175.510 -0.169 0.000 1.184 76 N CA 0.504 53.447 53.050 -0.178 0.000 0.943 76 N CB 0.746 39.156 38.487 -0.129 0.000 1.080 76 N HN 0.826 nan 8.380 nan 0.000 0.477 77 G N 1.202 109.920 108.800 -0.137 0.000 2.487 77 G HA2 -0.210 3.751 3.960 0.001 0.000 0.243 77 G HA3 -0.210 3.751 3.960 0.001 0.000 0.243 77 G C -0.051 174.771 174.900 -0.130 0.000 0.918 77 G CA -0.494 44.541 45.100 -0.110 0.000 1.260 77 G HN 0.454 nan 8.290 nan 0.000 0.408 78 V N 3.397 123.235 119.914 -0.127 0.000 2.740 78 V HA 0.229 4.349 4.120 0.001 0.000 0.303 78 V C 0.774 176.827 176.094 -0.068 0.000 1.054 78 V CA 0.065 62.288 62.300 -0.128 0.000 1.106 78 V CB 1.531 33.291 31.823 -0.105 0.000 0.957 78 V HN 0.759 nan 8.190 nan 0.000 0.486 79 Q N 1.668 121.443 119.800 -0.042 0.000 2.248 79 Q HA 0.545 4.885 4.340 0.001 0.000 0.263 79 Q C 1.017 177.037 176.000 0.034 0.000 1.007 79 Q CA -0.031 55.777 55.803 0.007 0.000 0.877 79 Q CB 1.945 30.706 28.738 0.037 0.000 1.315 79 Q HN 0.785 nan 8.270 nan 0.000 0.454 80 A N 1.975 124.815 122.820 0.034 0.000 1.978 80 A HA -0.212 4.109 4.320 0.001 0.000 0.220 80 A C 1.554 179.176 177.584 0.063 0.000 1.170 80 A CA 1.807 53.868 52.037 0.040 0.000 0.636 80 A CB -0.192 18.826 19.000 0.030 0.000 0.810 80 A HN 0.772 nan 8.150 nan 0.000 0.448 81 E N 0.487 120.731 120.200 0.074 0.000 2.219 81 E HA -0.182 4.168 4.350 0.001 0.000 0.198 81 E C 0.985 177.672 176.600 0.144 0.000 0.998 81 E CA 1.392 57.850 56.400 0.097 0.000 0.818 81 E CB -0.206 29.558 29.700 0.107 0.000 0.741 81 E HN 0.569 nan 8.360 nan 0.000 0.477 82 D N -0.374 120.128 120.400 0.171 0.000 2.355 82 D HA -0.004 4.636 4.640 0.001 0.000 0.218 82 D C 0.347 176.809 176.300 0.270 0.000 1.004 82 D CA 0.012 54.179 54.000 0.280 0.000 0.880 82 D CB -0.064 40.864 40.800 0.212 0.000 0.911 82 D HN 0.179 nan 8.370 nan 0.000 0.528 83 L N 0.810 122.128 121.223 0.159 0.000 2.654 83 L HA 0.241 4.581 4.340 0.001 0.000 0.271 83 L C -0.038 176.897 176.870 0.108 0.000 1.169 83 L CA 0.120 55.038 54.840 0.130 0.000 0.947 83 L CB -0.210 41.895 42.059 0.077 0.000 1.232 83 L HN -0.004 nan 8.230 nan 0.000 0.486 84 A N 3.812 126.711 122.820 0.131 0.000 2.428 84 A HA 0.629 4.950 4.320 0.001 0.000 0.304 84 A C -1.604 175.988 177.584 0.013 0.000 1.085 84 A CA -0.540 51.499 52.037 0.004 0.000 0.605 84 A CB 0.730 19.625 19.000 -0.174 0.000 1.393 84 A HN 0.281 nan 8.150 nan 0.000 0.541 85 V N 0.393 120.232 119.914 -0.126 0.000 2.483 85 V HA 0.523 4.644 4.120 0.001 0.000 0.295 85 V C -1.349 174.544 176.094 -0.336 0.000 1.035 85 V CA -0.210 61.993 62.300 -0.163 0.000 0.896 85 V CB 1.203 32.859 31.823 -0.277 0.000 0.986 85 V HN 0.665 nan 8.190 nan 0.000 0.447 86 Y N 3.697 123.918 120.300 -0.132 0.000 2.342 86 Y HA 0.545 5.095 4.550 0.001 0.000 0.338 86 Y C -0.412 175.495 175.900 0.011 0.000 0.965 86 Y CA -0.424 57.733 58.100 0.094 0.000 1.159 86 Y CB 1.171 39.814 38.460 0.304 0.000 1.157 86 Y HN 0.526 nan 8.280 nan 0.000 0.486 87 Y N 2.429 122.957 120.300 0.380 0.000 2.342 87 Y HA 0.456 5.006 4.550 0.001 0.000 0.334 87 Y C 0.424 176.375 175.900 0.084 0.000 1.067 87 Y CA -1.136 57.121 58.100 0.261 0.000 1.128 87 Y CB 1.045 39.696 38.460 0.318 0.000 1.200 87 Y HN 0.661 nan 8.280 nan 0.000 0.464 88 c N 2.401 120.883 118.600 -0.198 0.000 2.364 88 c HA 0.794 5.365 4.570 0.001 0.000 0.356 88 c C -0.527 173.476 174.090 -0.146 0.000 1.201 88 c CA -1.154 54.780 56.329 -0.659 0.000 2.227 88 c CB 0.944 42.744 42.510 -1.184 0.000 2.387 88 c HN 0.898 nan 8.230 nan 0.000 0.546 89 K N 2.044 122.333 120.400 -0.184 0.000 2.581 89 K HA 0.320 4.641 4.320 0.001 0.000 0.249 89 K C -1.082 175.421 176.600 -0.161 0.000 0.966 89 K CA -0.002 56.174 56.287 -0.186 0.000 0.811 89 K CB 1.750 34.042 32.500 -0.347 0.000 1.223 89 K HN 0.995 nan 8.250 nan 0.000 0.438 90 Q N 1.468 121.196 119.800 -0.121 0.000 2.288 90 Q HA 0.233 4.574 4.340 0.001 0.000 0.254 90 Q C 0.014 176.024 176.000 0.017 0.000 0.932 90 Q CA 0.008 55.796 55.803 -0.026 0.000 0.902 90 Q CB 1.582 30.335 28.738 0.025 0.000 1.203 90 Q HN 0.456 nan 8.270 nan 0.000 0.415 91 S N 1.755 117.534 115.700 0.130 0.000 2.754 91 S HA 0.108 4.578 4.470 0.001 0.000 0.247 91 S C 0.301 175.102 174.600 0.336 0.000 1.031 91 S CA -0.584 57.717 58.200 0.169 0.000 1.014 91 S CB -0.360 62.915 63.200 0.125 0.000 0.918 91 S HN 0.704 nan 8.310 nan 0.000 0.519 92 Y N 2.622 123.028 120.300 0.176 0.000 2.163 92 Y HA 0.243 4.793 4.550 0.001 0.000 0.288 92 Y C 0.679 176.574 175.900 -0.010 0.000 1.136 92 Y CA 1.564 59.688 58.100 0.039 0.000 1.147 92 Y CB 0.100 38.554 38.460 -0.010 0.000 0.987 92 Y HN 0.536 nan 8.280 nan 0.000 0.509 93 N N 0.629 119.433 118.700 0.174 0.000 2.461 93 N HA 0.275 5.016 4.740 0.001 0.000 0.284 93 N C -0.737 174.806 175.510 0.055 0.000 1.049 93 N CA -0.153 52.945 53.050 0.080 0.000 0.889 93 N CB 0.654 39.225 38.487 0.141 0.000 1.365 93 N HN 0.405 nan 8.380 nan 0.000 0.499 94 L N 0.418 121.655 121.223 0.022 0.000 6.828 94 L HA -0.396 3.945 4.340 0.001 0.000 0.053 94 L C -0.283 176.588 176.870 0.002 0.000 1.638 94 L CA 1.101 55.946 54.840 0.008 0.000 1.687 94 L CB -0.623 41.439 42.059 0.004 0.000 2.704 94 L HN 0.613 nan 8.230 nan 0.000 1.061 95 R N -1.303 119.177 120.500 -0.033 0.000 2.673 95 R HA 0.675 5.016 4.340 0.001 0.000 0.281 95 R C -1.356 174.880 176.300 -0.106 0.000 0.991 95 R CA -0.388 55.655 56.100 -0.095 0.000 0.896 95 R CB 2.169 32.367 30.300 -0.170 0.000 1.201 95 R HN 0.426 nan 8.270 nan 0.000 0.457 96 T N 2.443 116.909 114.554 -0.147 0.000 3.170 96 T HA 0.384 4.735 4.350 0.001 0.000 0.315 96 T C -1.080 173.544 174.700 -0.127 0.000 0.967 96 T CA -0.565 61.483 62.100 -0.087 0.000 1.024 96 T CB 0.306 69.165 68.868 -0.015 0.000 1.018 96 T HN 0.196 nan 8.240 nan 0.000 0.449 97 F N 2.195 122.105 119.950 -0.067 0.000 2.471 97 F HA 0.518 5.046 4.527 0.002 0.000 0.353 97 F C 1.519 177.311 175.800 -0.014 0.000 1.113 97 F CA 0.296 58.245 58.000 -0.084 0.000 1.262 97 F CB 0.641 39.513 39.000 -0.214 0.000 1.146 97 F HN 0.650 nan 8.300 nan 0.000 0.578 98 G N 1.149 110.113 108.800 0.274 0.000 2.621 98 G HA2 0.370 4.331 3.960 0.001 0.000 0.271 98 G HA3 0.370 4.331 3.960 0.001 0.000 0.271 98 G C 1.018 176.112 174.900 0.323 0.000 1.236 98 G CA -0.247 44.983 45.100 0.216 0.000 0.958 98 G HN 0.884 nan 8.290 nan 0.000 0.512 99 G N -1.528 107.413 108.800 0.235 0.000 2.464 99 G HA2 0.460 4.420 3.960 0.001 0.000 0.217 99 G HA3 0.460 4.420 3.960 0.001 0.000 0.217 99 G C 0.957 176.009 174.900 0.252 0.000 1.138 99 G CA 0.987 46.228 45.100 0.234 0.000 0.793 99 G HN 2.022 nan 8.290 nan 0.000 0.539 100 G N -1.901 106.967 108.800 0.114 0.000 2.697 100 G HA2 0.159 4.120 3.960 0.001 0.000 0.686 100 G HA3 0.159 4.120 3.960 0.001 0.000 0.686 100 G C -0.628 174.239 174.900 -0.056 0.000 1.179 100 G CA -0.359 44.600 45.100 -0.236 0.000 0.765 100 G HN 0.522 nan 8.290 nan 0.000 0.649 101 T N 2.369 116.924 114.554 0.002 0.000 2.772 101 T HA 0.469 4.820 4.350 0.001 0.000 0.288 101 T C 0.375 175.131 174.700 0.093 0.000 0.994 101 T CA -0.510 61.642 62.100 0.088 0.000 0.951 101 T CB 1.361 70.329 68.868 0.166 0.000 0.933 101 T HN 0.627 nan 8.240 nan 0.000 0.447 102 K N 4.083 124.516 120.400 0.056 0.000 2.284 102 K HA 0.278 4.598 4.320 0.001 0.000 0.287 102 K C -0.584 176.068 176.600 0.087 0.000 1.081 102 K CA -0.683 55.643 56.287 0.065 0.000 0.910 102 K CB 0.320 32.840 32.500 0.033 0.000 1.088 102 K HN 0.355 nan 8.250 nan 0.000 0.478 103 L N 5.447 126.756 121.223 0.145 0.000 2.281 103 L HA 0.176 4.517 4.340 0.001 0.000 0.285 103 L C -0.418 176.503 176.870 0.084 0.000 1.074 103 L CA 0.299 55.206 54.840 0.111 0.000 0.817 103 L CB 0.786 42.942 42.059 0.161 0.000 1.168 103 L HN 0.548 nan 8.230 nan 0.000 0.434 104 E N 5.184 125.412 120.200 0.047 0.000 2.222 104 E HA 0.384 4.734 4.350 0.001 0.000 0.272 104 E C -1.168 175.448 176.600 0.026 0.000 0.982 104 E CA -0.782 55.640 56.400 0.035 0.000 0.842 104 E CB 2.449 32.163 29.700 0.023 0.000 1.144 104 E HN 0.468 nan 8.360 nan 0.000 0.397 105 L N 1.917 123.155 121.223 0.025 0.000 2.325 105 L HA 0.300 4.641 4.340 0.001 0.000 0.281 105 L C 0.104 176.981 176.870 0.010 0.000 1.004 105 L CA -0.332 54.517 54.840 0.015 0.000 0.823 105 L CB 1.241 43.313 42.059 0.021 0.000 1.236 105 L HN 0.313 nan 8.230 nan 0.000 0.415 106 K N 0.000 120.402 120.400 0.004 0.000 2.780 106 K HA 0.000 4.321 4.320 0.001 0.000 0.191 106 K CA 0.000 56.288 56.287 0.002 0.000 0.838 106 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543