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 1bsd_1_A DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLVYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.086 176.117 -0.052 0.000 1.063 4 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 4 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 5 N N 2.502 121.179 118.700 -0.038 0.000 2.142 5 N HA 0.165 4.905 4.740 0.000 0.000 0.233 5 N C 0.068 175.543 175.510 -0.059 0.000 1.335 5 N CA 0.724 53.760 53.050 -0.023 0.000 0.837 5 N CB 0.905 39.334 38.487 -0.097 0.000 1.238 5 N HN 1.311 nan 8.380 nan 0.000 0.501 6 T N -2.534 111.992 114.554 -0.047 0.000 2.928 6 T HA 0.437 4.787 4.350 0.000 0.000 0.284 6 T C 1.064 175.740 174.700 -0.040 0.000 1.008 6 T CA -0.561 61.504 62.100 -0.059 0.000 1.057 6 T CB 0.685 69.565 68.868 0.020 0.000 1.018 6 T HN -0.122 nan 8.240 nan 0.000 0.493 7 F N 0.907 120.888 119.950 0.052 0.000 2.043 7 F HA -0.146 4.381 4.527 0.000 0.000 0.297 7 F C 2.523 178.353 175.800 0.049 0.000 1.118 7 F CA 2.011 60.041 58.000 0.050 0.000 1.202 7 F CB -0.533 38.490 39.000 0.039 0.000 0.965 7 F HN 0.699 nan 8.300 nan 0.000 0.482 8 D N -0.397 120.138 120.400 0.226 0.000 2.117 8 D HA -0.116 4.524 4.640 0.000 0.000 0.198 8 D C 2.451 178.818 176.300 0.112 0.000 0.982 8 D CA 1.399 55.483 54.000 0.141 0.000 0.828 8 D CB -0.622 40.242 40.800 0.106 0.000 0.967 8 D HN 0.366 nan 8.370 nan 0.000 0.464 9 G N 1.139 110.000 108.800 0.101 0.000 2.514 9 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 9 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 9 G C 1.871 176.848 174.900 0.128 0.000 1.198 9 G CA 1.049 46.206 45.100 0.096 0.000 0.780 9 G HN 0.208 nan 8.290 nan 0.000 0.565 10 V N 1.634 121.608 119.914 0.100 0.000 2.307 10 V HA -0.099 4.021 4.120 0.000 0.000 0.245 10 V C 3.351 179.511 176.094 0.109 0.000 1.045 10 V CA 2.006 64.359 62.300 0.090 0.000 1.024 10 V CB -1.022 30.810 31.823 0.015 0.000 0.651 10 V HN 0.510 nan 8.190 nan 0.000 0.449 11 A N 0.015 122.906 122.820 0.119 0.000 1.883 11 A HA -0.298 4.022 4.320 0.000 0.000 0.217 11 A C 2.023 179.656 177.584 0.081 0.000 1.186 11 A CA 2.281 54.388 52.037 0.117 0.000 0.624 11 A CB -0.712 18.367 19.000 0.131 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.444 12 D N -2.006 118.443 120.400 0.081 0.000 2.117 12 D HA -0.135 4.505 4.640 0.000 0.000 0.197 12 D C 1.681 177.975 176.300 -0.009 0.000 0.987 12 D CA 1.322 55.338 54.000 0.026 0.000 0.829 12 D CB -0.412 40.412 40.800 0.040 0.000 0.961 12 D HN 0.588 nan 8.370 nan 0.000 0.460 13 Y N 1.102 121.407 120.300 0.008 0.000 2.165 13 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 13 Y C 2.253 178.165 175.900 0.019 0.000 1.155 13 Y CA 1.316 59.490 58.100 0.124 0.000 1.164 13 Y CB -0.268 38.273 38.460 0.135 0.000 0.978 13 Y HN -0.067 nan 8.280 nan 0.000 0.513 14 L N -0.500 120.781 121.223 0.098 0.000 2.056 14 L HA -0.249 4.091 4.340 0.000 0.000 0.207 14 L C 2.533 179.195 176.870 -0.347 0.000 1.078 14 L CA 1.142 55.956 54.840 -0.043 0.000 0.749 14 L CB -0.533 41.536 42.059 0.018 0.000 0.901 14 L HN 0.221 nan 8.230 nan 0.000 0.433 15 Q N -0.590 119.052 119.800 -0.265 0.000 2.124 15 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 15 Q C 2.192 177.749 176.000 -0.738 0.000 0.977 15 Q CA 1.980 57.547 55.803 -0.393 0.000 0.850 15 Q CB -0.444 28.192 28.738 -0.170 0.000 0.901 15 Q HN 0.490 nan 8.270 nan 0.000 0.429 16 T N -0.405 113.727 114.554 -0.704 0.000 2.852 16 T HA -0.040 4.310 4.350 0.000 0.000 0.256 16 T C 1.424 175.468 174.700 -1.094 0.000 1.038 16 T CA 0.905 62.466 62.100 -0.898 0.000 1.141 16 T CB -0.231 68.031 68.868 -1.010 0.000 0.869 16 T HN 0.206 nan 8.240 nan 0.000 0.439 17 Y N 0.267 120.114 120.300 -0.755 0.000 2.448 17 Y HA 0.197 4.747 4.550 0.000 0.000 0.289 17 Y C 0.740 176.384 175.900 -0.427 0.000 1.114 17 Y CA -0.207 57.532 58.100 -0.602 0.000 1.235 17 Y CB -0.405 37.557 38.460 -0.829 0.000 1.045 17 Y HN 0.391 nan 8.280 nan 0.000 0.554 18 H N 0.099 118.990 119.070 -0.300 0.000 2.882 18 H HA -0.155 4.401 4.556 0.000 0.000 0.314 18 H C -0.313 175.038 175.328 0.038 0.000 1.270 18 H CA 0.675 56.406 56.048 -0.528 0.000 1.165 18 H CB -1.509 27.802 29.762 -0.751 0.000 1.436 18 H HN 0.409 nan 8.280 nan 0.000 0.431 19 K N -1.369 119.136 120.400 0.176 0.000 2.931 19 K HA 0.388 4.708 4.320 0.000 0.000 0.292 19 K C -1.327 175.397 176.600 0.206 0.000 1.077 19 K CA -1.162 55.270 56.287 0.242 0.000 0.829 19 K CB 1.063 33.699 32.500 0.227 0.000 1.488 19 K HN 0.024 nan 8.250 nan 0.000 0.358 20 L N 1.982 123.252 121.223 0.078 0.000 2.439 20 L HA 0.352 4.692 4.340 0.000 0.000 0.269 20 L C -1.766 175.104 176.870 0.000 0.000 1.179 20 L CA -1.803 53.009 54.840 -0.047 0.000 0.828 20 L CB 0.238 42.187 42.059 -0.185 0.000 1.106 20 L HN 0.582 nan 8.230 nan 0.000 0.467 21 P HA -0.010 nan 4.420 nan 0.000 0.271 21 P C -0.293 176.902 177.300 -0.176 0.000 1.233 21 P CA -0.281 62.407 63.100 -0.686 0.000 0.789 21 P CB 0.656 31.807 31.700 -0.915 0.000 0.951 22 D N 0.228 120.506 120.400 -0.204 0.000 2.265 22 D HA -0.141 4.499 4.640 0.000 0.000 0.208 22 D C 1.420 177.653 176.300 -0.111 0.000 0.977 22 D CA 1.057 54.993 54.000 -0.105 0.000 0.871 22 D CB -0.498 40.242 40.800 -0.098 0.000 0.925 22 D HN 0.505 nan 8.370 nan 0.000 0.485 23 N N -0.074 118.512 118.700 -0.190 0.000 2.521 23 N HA -0.171 4.569 4.740 0.000 0.000 0.188 23 N C -0.138 175.125 175.510 -0.411 0.000 1.146 23 N CA 0.148 53.021 53.050 -0.296 0.000 0.893 23 N CB -0.363 37.891 38.487 -0.389 0.000 0.975 23 N HN 0.171 nan 8.380 nan 0.000 0.451 24 Y N 1.307 121.547 120.300 -0.100 0.000 2.334 24 Y HA 0.516 5.066 4.550 0.000 0.000 0.328 24 Y C 0.700 176.566 175.900 -0.057 0.000 1.130 24 Y CA -1.042 57.011 58.100 -0.079 0.000 1.163 24 Y CB 1.244 39.666 38.460 -0.063 0.000 1.207 24 Y HN -0.034 nan 8.280 nan 0.000 0.471 25 I N -0.652 119.968 120.570 0.085 0.000 2.722 25 I HA 0.571 4.741 4.170 0.000 0.000 0.295 25 I C -0.083 176.060 176.117 0.044 0.000 1.161 25 I CA -1.178 60.148 61.300 0.043 0.000 1.032 25 I CB 2.081 40.073 38.000 -0.013 0.000 1.244 25 I HN 0.566 nan 8.210 nan 0.000 0.421 26 T N 0.888 115.479 114.554 0.061 0.000 2.734 26 T HA 0.229 4.579 4.350 0.000 0.000 0.314 26 T C 0.807 175.535 174.700 0.048 0.000 1.057 26 T CA -0.151 61.989 62.100 0.066 0.000 1.047 26 T CB 0.913 69.828 68.868 0.079 0.000 0.991 26 T HN 0.823 nan 8.240 nan 0.000 0.540 27 K N 0.321 120.769 120.400 0.080 0.000 2.148 27 K HA -0.082 4.238 4.320 0.000 0.000 0.204 27 K C 2.765 179.498 176.600 0.222 0.000 1.050 27 K CA 1.452 57.836 56.287 0.163 0.000 0.942 27 K CB -0.228 32.417 32.500 0.241 0.000 0.724 27 K HN 0.772 nan 8.250 nan 0.000 0.446 28 S N 0.781 116.570 115.700 0.147 0.000 2.395 28 S HA -0.077 4.393 4.470 0.000 0.000 0.225 28 S C 1.776 176.442 174.600 0.111 0.000 1.027 28 S CA 0.585 58.859 58.200 0.124 0.000 0.965 28 S CB -0.087 63.166 63.200 0.088 0.000 0.812 28 S HN 0.256 nan 8.310 nan 0.000 0.482 29 E N 1.899 122.155 120.200 0.093 0.000 2.051 29 E HA -0.050 4.300 4.350 0.000 0.000 0.192 29 E C 2.427 179.079 176.600 0.086 0.000 0.991 29 E CA 1.086 57.529 56.400 0.072 0.000 0.799 29 E CB -0.405 29.326 29.700 0.052 0.000 0.748 29 E HN 0.689 nan 8.360 nan 0.000 0.449 30 A N 1.145 124.027 122.820 0.105 0.000 1.902 30 A HA -0.260 4.060 4.320 0.000 0.000 0.217 30 A C 2.054 179.811 177.584 0.287 0.000 1.181 30 A CA 1.432 53.557 52.037 0.147 0.000 0.623 30 A CB -0.465 18.546 19.000 0.019 0.000 0.818 30 A HN 0.170 nan 8.150 nan 0.000 0.443 31 Q N -0.523 119.464 119.800 0.312 0.000 2.014 31 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 31 Q C 2.466 178.538 176.000 0.121 0.000 0.993 31 Q CA 1.732 57.661 55.803 0.211 0.000 0.850 31 Q CB -0.488 28.332 28.738 0.136 0.000 0.916 31 Q HN 0.673 nan 8.270 nan 0.000 0.417 32 A N 0.850 123.732 122.820 0.103 0.000 1.927 32 A HA -0.212 4.108 4.320 0.000 0.000 0.220 32 A C 2.010 179.633 177.584 0.064 0.000 1.185 32 A CA 1.444 53.522 52.037 0.068 0.000 0.639 32 A CB -0.812 18.224 19.000 0.060 0.000 0.820 32 A HN 0.363 nan 8.150 nan 0.000 0.451 33 L N -1.909 119.362 121.223 0.079 0.000 2.465 33 L HA 0.087 4.427 4.340 0.000 0.000 0.224 33 L C 1.641 178.556 176.870 0.075 0.000 1.145 33 L CA 0.721 55.603 54.840 0.069 0.000 0.834 33 L CB -0.189 41.912 42.059 0.070 0.000 0.944 33 L HN 0.687 nan 8.230 nan 0.000 0.451 34 G N -1.555 107.301 108.800 0.093 0.000 2.143 34 G HA2 -0.259 3.701 3.960 0.000 0.000 0.175 34 G HA3 -0.259 3.701 3.960 0.000 0.000 0.175 34 G C -0.318 174.651 174.900 0.115 0.000 1.004 34 G CA -0.428 44.717 45.100 0.075 0.000 0.671 34 G HN 0.248 nan 8.290 nan 0.000 0.512 35 W N 1.491 122.781 121.300 -0.016 0.000 2.251 35 W HA 0.525 5.185 4.660 -0.000 0.000 0.327 35 W C -0.211 176.296 176.519 -0.020 0.000 1.361 35 W CA -0.478 56.851 57.345 -0.027 0.000 1.234 35 W CB 0.939 30.380 29.460 -0.032 0.000 1.212 35 W HN 0.325 nan 8.180 nan 0.000 0.557 36 V N 9.316 128.800 119.914 -0.717 0.000 2.380 36 V HA 0.310 4.430 4.120 0.000 0.000 0.286 36 V C 1.110 176.637 176.094 -0.946 0.000 1.015 36 V CA -0.236 61.617 62.300 -0.745 0.000 0.834 36 V CB 0.254 31.885 31.823 -0.321 0.000 1.009 36 V HN 0.891 nan 8.190 nan 0.000 0.428 37 A N 3.724 125.788 122.820 -1.260 0.000 1.915 37 A HA -0.210 4.110 4.320 0.000 0.000 0.220 37 A C 2.335 179.877 177.584 -0.069 0.000 1.198 37 A CA 2.842 54.548 52.037 -0.553 0.000 0.647 37 A CB -0.547 18.226 19.000 -0.379 0.000 0.825 37 A HN 0.714 nan 8.150 nan 0.000 0.456 38 S N -0.595 115.067 115.700 -0.063 0.000 2.419 38 S HA -0.098 4.372 4.470 0.000 0.000 0.235 38 S C 1.574 176.273 174.600 0.166 0.000 1.019 38 S CA 1.424 59.693 58.200 0.115 0.000 0.982 38 S CB -0.118 63.095 63.200 0.021 0.000 0.789 38 S HN 0.560 nan 8.310 nan 0.000 0.490 39 K N 0.414 120.778 120.400 -0.061 0.000 2.374 39 K HA 0.219 4.539 4.320 0.000 0.000 0.196 39 K C 1.103 177.446 176.600 -0.428 0.000 1.023 39 K CA 0.456 56.671 56.287 -0.121 0.000 1.103 39 K CB -0.244 32.199 32.500 -0.095 0.000 0.848 39 K HN 0.349 nan 8.250 nan 0.000 0.528 40 G N 4.109 112.401 108.800 -0.848 0.000 2.390 40 G HA2 -0.297 3.663 3.960 0.000 0.000 0.299 40 G HA3 -0.297 3.663 3.960 0.000 0.000 0.299 40 G C 0.375 175.080 174.900 -0.324 0.000 1.002 40 G CA 0.842 45.253 45.100 -1.148 0.000 0.979 40 G HN 0.508 nan 8.290 nan 0.000 0.513 41 N N -0.567 118.106 118.700 -0.046 0.000 2.235 41 N HA 0.168 4.908 4.740 0.000 0.000 0.209 41 N C 1.729 177.352 175.510 0.189 0.000 1.122 41 N CA 0.269 53.359 53.050 0.066 0.000 0.845 41 N CB 0.069 38.580 38.487 0.039 0.000 1.004 41 N HN 0.401 nan 8.380 nan 0.000 0.499 42 L N 1.323 122.695 121.223 0.249 0.000 1.997 42 L HA -0.146 4.194 4.340 0.000 0.000 0.216 42 L C 2.252 179.173 176.870 0.086 0.000 1.074 42 L CA 2.219 57.094 54.840 0.059 0.000 0.763 42 L CB -1.053 40.777 42.059 -0.382 0.000 0.890 42 L HN 0.290 nan 8.230 nan 0.000 0.434 43 A N -1.328 121.584 122.820 0.153 0.000 2.070 43 A HA -0.197 4.123 4.320 0.000 0.000 0.220 43 A C 1.915 179.526 177.584 0.046 0.000 1.159 43 A CA 1.824 53.919 52.037 0.096 0.000 0.656 43 A CB -0.692 18.342 19.000 0.058 0.000 0.800 43 A HN 0.621 nan 8.150 nan 0.000 0.453 44 D N -0.449 119.981 120.400 0.051 0.000 2.120 44 D HA -0.072 4.568 4.640 0.000 0.000 0.202 44 D C 2.139 178.461 176.300 0.037 0.000 0.972 44 D CA 1.886 55.907 54.000 0.035 0.000 0.837 44 D CB -0.375 40.443 40.800 0.030 0.000 0.989 44 D HN 0.481 nan 8.370 nan 0.000 0.469 45 V N -1.861 118.087 119.914 0.056 0.000 3.235 45 V HA 0.488 4.608 4.120 0.000 0.000 0.259 45 V C 0.842 176.958 176.094 0.038 0.000 1.133 45 V CA 0.729 63.062 62.300 0.055 0.000 1.128 45 V CB -0.074 31.804 31.823 0.092 0.000 0.757 45 V HN 0.090 nan 8.190 nan 0.000 0.469 46 A N 0.583 123.419 122.820 0.026 0.000 3.422 46 A HA 0.702 5.022 4.320 0.000 0.000 0.271 46 A C -2.888 174.690 177.584 -0.010 0.000 1.104 46 A CA -1.071 50.965 52.037 -0.001 0.000 0.899 46 A CB 0.078 19.066 19.000 -0.021 0.000 1.309 46 A HN 0.361 nan 8.150 nan 0.000 0.580 47 P HA 0.263 nan 4.420 nan 0.000 0.264 47 P C 1.273 178.551 177.300 -0.036 0.000 1.183 47 P CA 2.373 65.463 63.100 -0.016 0.000 0.763 47 P CB 0.719 32.408 31.700 -0.019 0.000 0.807 48 G N 1.065 109.839 108.800 -0.043 0.000 2.179 48 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 48 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 48 G C 0.138 174.974 174.900 -0.107 0.000 0.977 48 G CA -0.063 44.993 45.100 -0.073 0.000 0.641 48 G HN 0.483 nan 8.290 nan 0.000 0.533 49 K N 0.749 121.094 120.400 -0.092 0.000 2.110 49 K HA 0.746 5.066 4.320 0.000 0.000 0.263 49 K C -0.106 176.396 176.600 -0.163 0.000 0.975 49 K CA -0.262 55.931 56.287 -0.157 0.000 0.895 49 K CB 1.665 34.086 32.500 -0.132 0.000 1.060 49 K HN 0.159 nan 8.250 nan 0.000 0.448 50 S N 1.575 117.085 115.700 -0.315 0.000 2.542 50 S HA 0.483 4.953 4.470 0.000 0.000 0.293 50 S C -0.126 174.321 174.600 -0.255 0.000 1.089 50 S CA -0.836 57.153 58.200 -0.352 0.000 0.961 50 S CB 1.249 64.197 63.200 -0.421 0.000 1.062 50 S HN 0.305 nan 8.310 nan 0.000 0.483 51 I N 2.736 123.140 120.570 -0.277 0.000 2.471 51 I HA 0.502 4.672 4.170 0.000 0.000 0.286 51 I C 0.886 177.079 176.117 0.128 0.000 1.079 51 I CA 0.529 61.725 61.300 -0.174 0.000 1.398 51 I CB 0.017 37.815 38.000 -0.336 0.000 1.403 51 I HN 0.813 nan 8.210 nan 0.000 0.530 52 G N 2.710 111.625 108.800 0.192 0.000 2.667 52 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 52 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 52 G C 0.036 175.021 174.900 0.142 0.000 1.467 52 G CA 0.058 45.266 45.100 0.180 0.000 0.852 52 G HN 0.918 nan 8.290 nan 0.000 0.521 53 G N 0.017 108.920 108.800 0.171 0.000 2.159 53 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 53 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 53 G C -0.059 174.921 174.900 0.133 0.000 0.986 53 G CA 0.331 45.558 45.100 0.213 0.000 0.651 53 G HN 0.772 nan 8.290 nan 0.000 0.523 54 D N 0.429 120.897 120.400 0.113 0.000 2.329 54 D HA 0.386 5.026 4.640 0.000 0.000 0.246 54 D C 0.838 177.180 176.300 0.070 0.000 1.111 54 D CA -0.347 53.706 54.000 0.089 0.000 0.941 54 D CB 1.026 41.887 40.800 0.102 0.000 1.169 54 D HN -0.037 nan 8.370 nan 0.000 0.441 55 I N 1.702 122.301 120.570 0.049 0.000 2.618 55 I HA -0.018 4.152 4.170 0.000 0.000 0.284 55 I C 0.172 176.349 176.117 0.101 0.000 1.146 55 I CA 0.045 61.368 61.300 0.038 0.000 1.425 55 I CB -0.462 37.539 38.000 0.002 0.000 1.383 55 I HN 0.207 nan 8.210 nan 0.000 0.562 56 F N 5.731 125.667 119.950 -0.023 0.000 2.415 56 F HA 0.267 4.794 4.527 0.000 0.000 0.348 56 F C 1.415 177.199 175.800 -0.027 0.000 1.119 56 F CA 0.020 58.005 58.000 -0.024 0.000 1.069 56 F CB 1.370 40.373 39.000 0.003 0.000 1.124 56 F HN 0.540 nan 8.300 nan 0.000 0.472 57 S N 3.254 118.462 115.700 -0.820 0.000 2.348 57 S HA -0.189 4.281 4.470 0.000 0.000 0.221 57 S C 0.728 174.955 174.600 -0.622 0.000 1.033 57 S CA 1.642 59.459 58.200 -0.638 0.000 1.010 57 S CB -0.441 62.453 63.200 -0.510 0.000 0.891 57 S HN 0.849 nan 8.310 nan 0.000 0.442 58 N N -0.472 117.626 118.700 -1.004 0.000 2.815 58 N HA -0.153 4.587 4.740 0.000 0.000 0.248 58 N C 0.683 176.047 175.510 -0.243 0.000 1.110 58 N CA 0.707 53.517 53.050 -0.400 0.000 0.699 58 N CB -1.355 37.012 38.487 -0.199 0.000 1.040 58 N HN 0.156 nan 8.380 nan 0.000 0.555 59 R N 0.080 120.429 120.500 -0.252 0.000 2.073 59 R HA -0.025 4.315 4.340 0.000 0.000 0.234 59 R C 1.539 177.787 176.300 -0.087 0.000 1.134 59 R CA 1.736 57.745 56.100 -0.152 0.000 0.952 59 R CB -0.688 29.525 30.300 -0.144 0.000 0.850 59 R HN 0.642 nan 8.270 nan 0.000 0.433 60 E N -0.393 119.769 120.200 -0.062 0.000 2.511 60 E HA 0.136 4.486 4.350 0.000 0.000 0.196 60 E C 1.116 177.707 176.600 -0.015 0.000 1.066 60 E CA 0.360 56.752 56.400 -0.013 0.000 0.871 60 E CB 0.159 29.882 29.700 0.038 0.000 0.863 60 E HN 0.616 nan 8.360 nan 0.000 0.520 61 G N 2.205 110.975 108.800 -0.051 0.000 2.168 61 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 61 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 61 G C 0.819 175.672 174.900 -0.078 0.000 0.997 61 G CA 0.853 45.916 45.100 -0.063 0.000 0.708 61 G HN 0.292 nan 8.290 nan 0.000 0.520 62 K N -0.924 119.436 120.400 -0.066 0.000 2.211 62 K HA 0.139 4.459 4.320 0.000 0.000 0.203 62 K C 1.155 177.568 176.600 -0.311 0.000 1.050 62 K CA 0.627 56.889 56.287 -0.041 0.000 0.945 62 K CB 0.073 32.721 32.500 0.248 0.000 0.732 62 K HN 0.476 nan 8.250 nan 0.000 0.451 63 L N 1.641 122.526 121.223 -0.562 0.000 2.325 63 L HA 0.301 4.641 4.340 0.000 0.000 0.278 63 L C -2.382 174.239 176.870 -0.415 0.000 1.023 63 L CA -2.744 51.557 54.840 -0.899 0.000 0.811 63 L CB 0.976 41.974 42.059 -1.767 0.000 1.249 63 L HN -0.271 nan 8.230 nan 0.000 0.431 64 P HA -0.055 nan 4.420 nan 0.000 0.253 64 P C -0.079 177.327 177.300 0.177 0.000 1.159 64 P CA 0.300 63.426 63.100 0.044 0.000 0.779 64 P CB 0.183 31.997 31.700 0.190 0.000 0.745 65 G N 2.950 111.820 108.800 0.116 0.000 2.462 65 G HA2 0.674 4.634 3.960 0.000 0.000 0.319 65 G HA3 0.674 4.634 3.960 0.000 0.000 0.319 65 G C -0.679 174.269 174.900 0.079 0.000 1.171 65 G CA -0.490 44.691 45.100 0.135 0.000 0.920 65 G HN 0.562 nan 8.290 nan 0.000 0.499 66 K N -0.983 119.443 120.400 0.044 0.000 2.660 66 K HA 0.457 4.777 4.320 0.000 0.000 0.285 66 K C -0.913 175.675 176.600 -0.020 0.000 0.997 66 K CA -0.640 55.651 56.287 0.006 0.000 0.861 66 K CB 1.070 33.570 32.500 0.000 0.000 1.469 66 K HN 0.508 nan 8.250 nan 0.000 0.395 67 S N 0.549 116.234 115.700 -0.024 0.000 2.564 67 S HA 0.448 4.918 4.470 0.000 0.000 0.278 67 S C 1.116 175.684 174.600 -0.054 0.000 1.333 67 S CA 1.470 59.650 58.200 -0.034 0.000 1.048 67 S CB 0.178 63.362 63.200 -0.026 0.000 0.900 67 S HN 1.334 nan 8.310 nan 0.000 0.505 68 G N 3.376 112.138 108.800 -0.062 0.000 2.205 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 68 G C 0.200 175.023 174.900 -0.128 0.000 0.980 68 G CA 0.520 45.570 45.100 -0.083 0.000 0.632 68 G HN 0.778 nan 8.290 nan 0.000 0.533 69 R N 1.485 121.901 120.500 -0.141 0.000 2.308 69 R HA 0.541 4.881 4.340 0.000 0.000 0.305 69 R C 0.316 176.458 176.300 -0.264 0.000 1.053 69 R CA 0.588 56.543 56.100 -0.243 0.000 0.957 69 R CB 0.469 30.621 30.300 -0.247 0.000 1.022 69 R HN 0.362 nan 8.270 nan 0.000 0.461 70 T N 0.538 114.861 114.554 -0.385 0.000 2.893 70 T HA 0.491 4.841 4.350 0.000 0.000 0.291 70 T C -0.967 173.430 174.700 -0.505 0.000 1.028 70 T CA -0.805 61.114 62.100 -0.301 0.000 0.995 70 T CB 1.028 69.784 68.868 -0.187 0.000 1.051 70 T HN 0.549 nan 8.240 nan 0.000 0.470 71 W N 0.985 122.195 121.300 -0.150 0.000 2.573 71 W HA 0.720 5.380 4.660 -0.000 0.000 0.326 71 W C 0.558 176.960 176.519 -0.195 0.000 1.049 71 W CA -0.910 56.340 57.345 -0.159 0.000 1.220 71 W CB 1.726 31.184 29.460 -0.003 0.000 1.373 71 W HN 0.540 nan 8.180 nan 0.000 0.507 72 R N 1.517 121.880 120.500 -0.229 0.000 2.854 72 R HA 0.518 4.858 4.340 0.000 0.000 0.271 72 R C -0.556 175.552 176.300 -0.319 0.000 0.994 72 R CA -1.097 54.751 56.100 -0.419 0.000 0.945 72 R CB 2.519 32.284 30.300 -0.892 0.000 1.194 72 R HN 0.625 nan 8.270 nan 0.000 0.476 73 E N 0.434 120.626 120.200 -0.014 0.000 2.359 73 E HA 0.826 5.176 4.350 0.000 0.000 0.266 73 E C -1.573 175.175 176.600 0.247 0.000 0.920 73 E CA -1.295 55.203 56.400 0.164 0.000 0.788 73 E CB 2.207 32.023 29.700 0.193 0.000 1.279 73 E HN 0.543 nan 8.360 nan 0.000 0.438 74 A N 1.504 124.430 122.820 0.177 0.000 2.566 74 A HA 0.427 4.747 4.320 0.000 0.000 0.297 74 A C -1.745 175.876 177.584 0.062 0.000 1.059 74 A CA -0.972 51.090 52.037 0.041 0.000 0.691 74 A CB 1.417 20.231 19.000 -0.311 0.000 1.282 74 A HN 0.611 nan 8.150 nan 0.000 0.401 75 D N 1.727 122.201 120.400 0.124 0.000 2.383 75 D HA 0.430 5.070 4.640 0.000 0.000 0.252 75 D C 0.029 176.387 176.300 0.098 0.000 1.166 75 D CA 0.592 54.641 54.000 0.081 0.000 0.879 75 D CB 0.613 41.431 40.800 0.030 0.000 1.164 75 D HN 0.336 nan 8.370 nan 0.000 0.462 76 I N 2.698 123.222 120.570 -0.077 0.000 2.493 76 I HA 0.183 4.353 4.170 0.000 0.000 0.298 76 I C 0.467 176.479 176.117 -0.174 0.000 0.998 76 I CA -0.535 60.608 61.300 -0.261 0.000 1.137 76 I CB 1.543 39.004 38.000 -0.899 0.000 1.310 76 I HN 0.369 nan 8.210 nan 0.000 0.445 77 N N 3.138 121.755 118.700 -0.138 0.000 2.776 77 N HA -0.286 4.454 4.740 0.000 0.000 0.250 77 N C -0.527 174.971 175.510 -0.019 0.000 1.112 77 N CA 0.736 53.740 53.050 -0.076 0.000 0.733 77 N CB -1.663 36.781 38.487 -0.071 0.000 1.097 77 N HN 0.666 nan 8.380 nan 0.000 0.558 78 Y N 0.968 121.212 120.300 -0.094 0.000 2.319 78 Y HA 0.419 4.969 4.550 0.000 0.000 0.328 78 Y C 1.763 177.610 175.900 -0.088 0.000 1.133 78 Y CA 1.038 59.092 58.100 -0.076 0.000 1.265 78 Y CB 0.824 39.234 38.460 -0.084 0.000 1.218 78 Y HN 0.174 nan 8.280 nan 0.000 0.508 79 T N -0.263 113.726 114.554 -0.941 0.000 3.176 79 T HA 0.317 4.667 4.350 0.000 0.000 0.259 79 T C 0.094 174.271 174.700 -0.871 0.000 0.978 79 T CA 0.391 62.094 62.100 -0.661 0.000 1.050 79 T CB -0.281 68.399 68.868 -0.313 0.000 1.136 79 T HN 0.730 nan 8.240 nan 0.000 0.465 80 S N -0.536 114.619 115.700 -0.908 0.000 2.567 80 S HA 0.659 5.129 4.470 0.000 0.000 0.270 80 S C 0.044 174.526 174.600 -0.197 0.000 1.152 80 S CA 0.061 57.985 58.200 -0.460 0.000 0.835 80 S CB 1.227 64.307 63.200 -0.200 0.000 1.115 80 S HN 1.851 nan 8.310 nan 0.000 0.459 81 G N 0.741 109.564 108.800 0.037 0.000 2.548 81 G HA2 0.064 4.024 3.960 0.000 0.000 0.208 81 G HA3 0.064 4.024 3.960 0.000 0.000 0.208 81 G C -0.687 174.347 174.900 0.223 0.000 1.308 81 G CA -0.463 44.700 45.100 0.104 0.000 0.924 81 G HN 1.134 nan 8.290 nan 0.000 0.540 82 F N 1.541 121.638 119.950 0.245 0.000 2.485 82 F HA 0.465 4.992 4.527 -0.000 0.000 0.327 82 F C 1.909 177.901 175.800 0.319 0.000 1.203 82 F CA 0.272 58.429 58.000 0.262 0.000 1.295 82 F CB 0.448 39.556 39.000 0.179 0.000 1.191 82 F HN 0.443 nan 8.300 nan 0.000 0.588 83 R N 1.573 122.334 120.500 0.435 0.000 2.643 83 R HA 0.102 4.442 4.340 0.000 0.000 0.270 83 R C 0.096 176.583 176.300 0.312 0.000 1.061 83 R CA -0.558 55.718 56.100 0.293 0.000 1.107 83 R CB 0.175 30.573 30.300 0.164 0.000 0.999 83 R HN 0.668 nan 8.270 nan 0.000 0.460 84 N N -0.250 118.612 118.700 0.271 0.000 2.460 84 N HA 0.059 4.799 4.740 0.000 0.000 0.296 84 N C -0.015 175.606 175.510 0.184 0.000 1.319 84 N CA -0.561 52.611 53.050 0.203 0.000 0.945 84 N CB 0.212 38.796 38.487 0.163 0.000 1.096 84 N HN 0.298 nan 8.380 nan 0.000 0.538 85 S N -1.864 113.917 115.700 0.135 0.000 2.539 85 S HA 0.189 4.659 4.470 0.000 0.000 0.221 85 S C -0.945 173.640 174.600 -0.024 0.000 0.987 85 S CA -0.375 57.880 58.200 0.092 0.000 0.929 85 S CB -0.176 63.095 63.200 0.117 0.000 0.832 85 S HN 0.501 nan 8.310 nan 0.000 0.492 86 D N 2.888 123.306 120.400 0.030 0.000 2.264 86 D HA 0.405 5.045 4.640 0.000 0.000 0.250 86 D C 0.238 176.529 176.300 -0.015 0.000 1.113 86 D CA -0.038 54.018 54.000 0.094 0.000 0.871 86 D CB 0.805 41.679 40.800 0.124 0.000 1.167 86 D HN -0.006 nan 8.370 nan 0.000 0.447 87 R N 1.340 121.879 120.500 0.065 0.000 2.698 87 R HA 0.551 4.891 4.340 0.000 0.000 0.275 87 R C -0.672 175.793 176.300 0.276 0.000 1.001 87 R CA -0.831 55.282 56.100 0.022 0.000 0.896 87 R CB 2.148 32.343 30.300 -0.176 0.000 1.218 87 R HN 0.467 nan 8.270 nan 0.000 0.462 88 I N 2.044 122.748 120.570 0.223 0.000 2.493 88 I HA 0.379 4.549 4.170 0.000 0.000 0.298 88 I C -1.088 175.220 176.117 0.319 0.000 0.998 88 I CA -0.999 60.506 61.300 0.341 0.000 1.137 88 I CB 1.183 39.348 38.000 0.274 0.000 1.310 88 I HN 0.209 nan 8.210 nan 0.000 0.445 89 L N 8.314 129.746 121.223 0.349 0.000 2.356 89 L HA 0.481 4.821 4.340 0.000 0.000 0.277 89 L C -1.166 176.068 176.870 0.607 0.000 0.996 89 L CA -0.619 54.398 54.840 0.296 0.000 0.822 89 L CB 1.301 43.320 42.059 -0.068 0.000 1.256 89 L HN 0.558 nan 8.230 nan 0.000 0.413 90 Y N 0.546 121.107 120.300 0.435 0.000 2.477 90 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 90 Y C -0.078 175.803 175.900 -0.031 0.000 0.981 90 Y CA -1.443 56.824 58.100 0.279 0.000 1.033 90 Y CB 1.346 39.937 38.460 0.218 0.000 1.245 90 Y HN 0.543 nan 8.280 nan 0.000 0.455 91 S N 0.480 115.871 115.700 -0.516 0.000 2.608 91 S HA 0.326 4.796 4.470 0.000 0.000 0.291 91 S C 0.820 174.880 174.600 -0.900 0.000 1.146 91 S CA -0.163 57.368 58.200 -1.113 0.000 1.043 91 S CB 1.365 63.566 63.200 -1.666 0.000 1.037 91 S HN 1.068 nan 8.310 nan 0.000 0.520 92 S N 0.207 115.396 115.700 -0.852 0.000 2.440 92 S HA -0.149 4.321 4.470 0.000 0.000 0.238 92 S C 0.636 174.647 174.600 -0.983 0.000 1.010 92 S CA 1.102 58.823 58.200 -0.797 0.000 0.972 92 S CB -0.790 62.113 63.200 -0.495 0.000 0.774 92 S HN 0.898 nan 8.310 nan 0.000 0.501 93 D N -1.196 118.716 120.400 -0.813 0.000 2.501 93 D HA 0.137 4.777 4.640 0.000 0.000 0.226 93 D C -0.333 175.745 176.300 -0.369 0.000 1.198 93 D CA -0.800 52.861 54.000 -0.565 0.000 0.830 93 D CB -1.382 39.269 40.800 -0.247 0.000 1.014 93 D HN 0.609 nan 8.370 nan 0.000 0.496 94 W N 0.373 121.645 121.300 -0.046 0.000 4.034 94 W HA -0.236 4.424 4.660 -0.000 0.000 0.345 94 W C -0.409 176.160 176.519 0.084 0.000 1.308 94 W CA -0.446 56.937 57.345 0.063 0.000 0.740 94 W CB -2.390 27.145 29.460 0.125 0.000 2.404 94 W HN 0.046 nan 8.180 nan 0.000 1.353 95 L N 0.809 122.109 121.223 0.129 0.000 2.439 95 L HA 0.679 5.019 4.340 0.000 0.000 0.261 95 L C 0.647 177.774 176.870 0.430 0.000 1.153 95 L CA -1.009 54.002 54.840 0.286 0.000 0.808 95 L CB 0.788 43.084 42.059 0.395 0.000 1.126 95 L HN -0.076 nan 8.230 nan 0.000 0.460 96 V N 1.812 121.973 119.914 0.411 0.000 2.733 96 V HA 0.527 4.647 4.120 0.000 0.000 0.306 96 V C -1.592 174.630 176.094 0.213 0.000 1.084 96 V CA -0.226 62.325 62.300 0.419 0.000 0.905 96 V CB 1.838 33.863 31.823 0.337 0.000 1.010 96 V HN 0.558 nan 8.190 nan 0.000 0.424 97 Y N 4.583 125.035 120.300 0.254 0.000 2.633 97 Y HA 0.872 5.422 4.550 -0.000 0.000 0.339 97 Y C -0.103 175.891 175.900 0.157 0.000 1.045 97 Y CA -0.831 57.346 58.100 0.130 0.000 1.098 97 Y CB 2.257 40.694 38.460 -0.039 0.000 1.296 97 Y HN 0.794 nan 8.280 nan 0.000 0.494 98 K N -0.848 119.701 120.400 0.248 0.000 2.502 98 K HA 0.751 5.071 4.320 0.000 0.000 0.257 98 K C -1.305 175.350 176.600 0.092 0.000 0.938 98 K CA -0.719 55.638 56.287 0.116 0.000 0.819 98 K CB 2.035 34.319 32.500 -0.360 0.000 1.333 98 K HN 0.500 nan 8.250 nan 0.000 0.434 99 T N -0.241 114.344 114.554 0.053 0.000 2.912 99 T HA 0.520 4.870 4.350 0.000 0.000 0.299 99 T C -0.589 174.095 174.700 -0.027 0.000 1.052 99 T CA -0.174 61.851 62.100 -0.124 0.000 0.996 99 T CB 1.335 69.973 68.868 -0.384 0.000 1.070 99 T HN 0.911 nan 8.240 nan 0.000 0.465 100 T N -0.108 114.402 114.554 -0.073 0.000 3.275 100 T HA 0.288 4.638 4.350 0.000 0.000 0.298 100 T C -0.081 174.605 174.700 -0.023 0.000 0.988 100 T CA -0.058 62.055 62.100 0.022 0.000 0.936 100 T CB -0.138 68.750 68.868 0.033 0.000 1.159 100 T HN 0.625 nan 8.240 nan 0.000 0.519 101 D N -0.151 120.195 120.400 -0.091 0.000 2.760 101 D HA 0.114 4.754 4.640 0.000 0.000 0.314 101 D C 0.243 176.555 176.300 0.020 0.000 1.464 101 D CA -0.590 53.386 54.000 -0.041 0.000 0.797 101 D CB -1.084 39.678 40.800 -0.064 0.000 1.149 101 D HN 0.386 nan 8.370 nan 0.000 0.455 102 H N 1.097 120.073 119.070 -0.155 0.000 2.819 102 H HA -0.261 4.295 4.556 -0.000 0.000 0.323 102 H C -0.553 174.789 175.328 0.024 0.000 1.243 102 H CA 1.084 57.060 56.048 -0.119 0.000 1.163 102 H CB -1.472 28.320 29.762 0.051 0.000 1.493 102 H HN 0.444 nan 8.280 nan 0.000 0.434 103 Y N -2.281 117.910 120.300 -0.182 0.000 4.079 103 Y HA -0.352 4.198 4.550 0.000 0.000 0.223 103 Y C 1.659 177.345 175.900 -0.357 0.000 1.155 103 Y CA 1.240 59.160 58.100 -0.301 0.000 1.805 103 Y CB -1.724 36.782 38.460 0.076 0.000 1.571 103 Y HN 0.405 nan 8.280 nan 0.000 0.654 104 Q N 0.426 120.108 119.800 -0.197 0.000 2.062 104 Q HA 0.044 4.384 4.340 0.000 0.000 0.196 104 Q C 1.291 177.130 176.000 -0.268 0.000 0.967 104 Q CA 1.826 57.552 55.803 -0.128 0.000 0.832 104 Q CB 0.003 28.705 28.738 -0.060 0.000 0.899 104 Q HN 0.681 nan 8.270 nan 0.000 0.442 105 T N -2.247 112.018 114.554 -0.481 0.000 2.903 105 T HA 0.704 5.054 4.350 0.000 0.000 0.299 105 T C -0.730 173.557 174.700 -0.690 0.000 1.093 105 T CA -0.820 61.025 62.100 -0.426 0.000 1.002 105 T CB 1.385 70.162 68.868 -0.151 0.000 1.127 105 T HN -0.073 nan 8.240 nan 0.000 0.488 106 F N -0.171 119.784 119.950 0.008 0.000 2.588 106 F HA 0.713 5.240 4.527 0.000 0.000 0.314 106 F C 0.235 176.099 175.800 0.108 0.000 1.069 106 F CA -0.861 57.168 58.000 0.048 0.000 0.931 106 F CB 2.799 41.813 39.000 0.022 0.000 1.260 106 F HN 0.619 nan 8.300 nan 0.000 0.465 107 T N 1.183 115.914 114.554 0.296 0.000 2.879 107 T HA 0.251 4.601 4.350 0.000 0.000 0.290 107 T C -0.734 173.894 174.700 -0.120 0.000 0.993 107 T CA -0.953 61.203 62.100 0.093 0.000 0.975 107 T CB 1.495 70.336 68.868 -0.044 0.000 0.981 107 T HN 0.516 nan 8.240 nan 0.000 0.439 108 K N 3.248 123.427 120.400 -0.368 0.000 2.412 108 K HA 0.263 4.583 4.320 0.000 0.000 0.281 108 K C 0.800 177.153 176.600 -0.411 0.000 1.027 108 K CA -0.074 55.658 56.287 -0.925 0.000 0.989 108 K CB 0.224 32.315 32.500 -0.682 0.000 0.935 108 K HN 0.745 nan 8.250 nan 0.000 0.475 109 I N -0.034 120.342 120.570 -0.324 0.000 4.403 109 I HA 0.313 4.483 4.170 0.000 0.000 0.331 109 I C -0.092 175.989 176.117 -0.060 0.000 1.327 109 I CA -0.654 60.568 61.300 -0.131 0.000 1.175 109 I CB 0.457 38.412 38.000 -0.074 0.000 1.165 109 I HN 0.321 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.470 120.500 -0.050 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.115 56.100 0.025 0.000 0.921 110 R CB 0.000 30.354 30.300 0.090 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535