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 1mj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 E N -1.100 119.118 120.200 0.030 0.000 2.110 2 E HA -0.076 4.274 4.350 0.000 0.000 0.193 2 E C 0.039 176.719 176.600 0.133 0.000 0.988 2 E CA 1.700 58.132 56.400 0.052 0.000 0.804 2 E CB 0.008 29.744 29.700 0.059 0.000 0.745 2 E HN 0.552 nan 8.360 nan 0.000 0.458 3 W N 0.844 122.100 121.300 -0.075 0.000 2.968 3 W HA 0.230 4.890 4.660 0.000 0.000 0.337 3 W C 1.145 177.619 176.519 -0.076 0.000 1.060 3 W CA -0.306 56.991 57.345 -0.079 0.000 1.240 3 W CB 0.968 30.386 29.460 -0.070 0.000 1.370 3 W HN -0.089 nan 8.180 nan 0.000 0.459 4 S N 3.244 118.623 115.700 -0.535 0.000 2.407 4 S HA -0.027 4.443 4.470 0.000 0.000 0.235 4 S C 1.668 175.674 174.600 -0.990 0.000 1.036 4 S CA 1.884 59.724 58.200 -0.599 0.000 1.013 4 S CB -0.704 62.253 63.200 -0.405 0.000 0.820 4 S HN 2.012 nan 8.310 nan 0.000 0.476 5 G N 0.485 108.017 108.800 -2.113 0.000 2.176 5 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 5 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 5 G C -0.185 173.839 174.900 -1.460 0.000 0.986 5 G CA 0.111 43.904 45.100 -2.178 0.000 0.643 5 G HN 0.606 nan 8.290 nan 0.000 0.522 6 E N 0.660 120.240 120.200 -1.032 0.000 1.802 6 E HA 0.302 4.652 4.350 0.000 0.000 0.265 6 E C -0.021 176.645 176.600 0.111 0.000 1.168 6 E CA -0.820 55.291 56.400 -0.482 0.000 1.033 6 E CB 0.077 29.744 29.700 -0.055 0.000 1.095 6 E HN 0.440 nan 8.360 nan 0.000 0.436 7 Y N 2.745 123.030 120.300 -0.024 0.000 2.717 7 Y HA -0.021 4.530 4.550 0.000 0.000 0.330 7 Y C -0.248 176.005 175.900 0.587 0.000 1.217 7 Y CA 0.546 58.909 58.100 0.438 0.000 1.506 7 Y CB 0.270 38.883 38.460 0.255 0.000 1.268 7 Y HN 0.308 nan 8.280 nan 0.000 0.561 8 I N 5.553 125.970 120.570 -0.256 0.000 2.406 8 I HA 0.154 4.324 4.170 0.000 0.000 0.290 8 I C -0.188 175.538 176.117 -0.651 0.000 0.999 8 I CA -0.793 60.401 61.300 -0.177 0.000 1.124 8 I CB 1.771 39.747 38.000 -0.040 0.000 1.289 8 I HN 0.487 nan 8.210 nan 0.000 0.441 9 S N 6.679 122.216 115.700 -0.271 0.000 2.505 9 S HA 0.258 4.728 4.470 0.000 0.000 0.276 9 S C -1.564 172.865 174.600 -0.285 0.000 1.274 9 S CA -1.110 56.960 58.200 -0.216 0.000 1.053 9 S CB 0.748 64.104 63.200 0.260 0.000 0.919 9 S HN 0.390 nan 8.310 nan 0.000 0.490 10 P HA 0.119 nan 4.420 nan 0.000 0.237 10 P C -0.932 176.004 177.300 -0.608 0.000 1.178 10 P CA 0.710 63.410 63.100 -0.666 0.000 0.766 10 P CB 0.030 31.170 31.700 -0.934 0.000 0.876 11 Y N -0.571 119.750 120.300 0.036 0.000 2.621 11 Y HA 0.712 5.263 4.550 0.000 0.000 0.334 11 Y C 0.423 176.394 175.900 0.119 0.000 1.074 11 Y CA -2.140 56.010 58.100 0.083 0.000 1.149 11 Y CB 0.556 39.087 38.460 0.119 0.000 1.302 11 Y HN -0.285 nan 8.280 nan 0.000 0.501 12 A N 0.111 123.113 122.820 0.303 0.000 2.324 12 A HA 0.492 4.812 4.320 0.000 0.000 0.330 12 A C -0.640 177.080 177.584 0.226 0.000 1.165 12 A CA -0.899 51.266 52.037 0.213 0.000 0.813 12 A CB 0.364 19.457 19.000 0.155 0.000 1.197 12 A HN 0.811 nan 8.150 nan 0.000 0.484 13 E N 1.284 121.596 120.200 0.187 0.000 2.558 13 E HA -0.012 4.338 4.350 0.000 0.000 0.255 13 E C -0.190 176.523 176.600 0.189 0.000 0.968 13 E CA 0.385 56.889 56.400 0.174 0.000 0.939 13 E CB 0.151 29.918 29.700 0.111 0.000 0.921 13 E HN 0.665 nan 8.360 nan 0.000 0.477 14 H N 2.251 121.368 119.070 0.079 0.000 2.871 14 H HA 0.107 4.663 4.556 0.000 0.000 0.355 14 H C 1.282 176.633 175.328 0.038 0.000 1.092 14 H CA 1.264 57.343 56.048 0.052 0.000 1.420 14 H CB 0.594 30.376 29.762 0.034 0.000 1.400 14 H HN 0.635 nan 8.280 nan 0.000 0.604 15 G N 4.474 113.113 108.800 -0.269 0.000 3.329 15 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 15 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 15 G C 0.750 175.608 174.900 -0.069 0.000 1.358 15 G CA 0.430 45.363 45.100 -0.277 0.000 0.856 15 G HN 0.630 nan 8.290 nan 0.000 0.551 16 K N 1.250 121.641 120.400 -0.016 0.000 2.790 16 K HA 0.268 4.588 4.320 0.000 0.000 0.229 16 K C 1.542 178.171 176.600 0.049 0.000 1.040 16 K CA 0.212 56.508 56.287 0.016 0.000 1.211 16 K CB 0.273 32.787 32.500 0.024 0.000 1.002 16 K HN 0.391 nan 8.250 nan 0.000 0.479 17 K N 0.195 120.633 120.400 0.065 0.000 2.243 17 K HA 0.030 4.350 4.320 0.000 0.000 0.201 17 K C 1.800 178.437 176.600 0.061 0.000 1.051 17 K CA 0.504 56.846 56.287 0.091 0.000 0.970 17 K CB 0.268 32.851 32.500 0.138 0.000 0.755 17 K HN -0.013 nan 8.250 nan 0.000 0.465 18 S N 1.387 117.111 115.700 0.042 0.000 2.428 18 S HA -0.105 4.365 4.470 0.000 0.000 0.230 18 S C 1.487 176.102 174.600 0.024 0.000 1.014 18 S CA 1.165 59.383 58.200 0.030 0.000 0.957 18 S CB 0.029 63.240 63.200 0.019 0.000 0.784 18 S HN 0.367 nan 8.310 nan 0.000 0.499 19 E N 1.209 121.423 120.200 0.024 0.000 2.030 19 E HA -0.068 4.282 4.350 0.000 0.000 0.189 19 E C 1.599 178.213 176.600 0.024 0.000 0.974 19 E CA 0.643 57.054 56.400 0.019 0.000 0.807 19 E CB -0.296 29.413 29.700 0.015 0.000 0.771 19 E HN 0.459 nan 8.360 nan 0.000 0.451 20 Q N 0.916 120.737 119.800 0.035 0.000 2.415 20 Q HA 0.114 4.454 4.340 0.000 0.000 0.206 20 Q C -0.516 175.509 176.000 0.042 0.000 0.946 20 Q CA 0.121 55.947 55.803 0.039 0.000 0.951 20 Q CB 0.748 29.517 28.738 0.053 0.000 1.026 20 Q HN 0.013 nan 8.270 nan 0.000 0.510 21 V N 0.904 120.842 119.914 0.040 0.000 2.540 21 V HA 0.354 4.474 4.120 0.000 0.000 0.302 21 V C -0.265 175.843 176.094 0.022 0.000 1.035 21 V CA -1.006 61.317 62.300 0.038 0.000 0.873 21 V CB 1.892 33.748 31.823 0.054 0.000 0.992 21 V HN -0.070 nan 8.190 nan 0.000 0.428 22 K N 3.030 123.437 120.400 0.011 0.000 2.139 22 K HA 0.627 4.947 4.320 0.000 0.000 0.243 22 K C -0.520 176.080 176.600 -0.001 0.000 0.983 22 K CA -0.741 55.546 56.287 0.001 0.000 0.890 22 K CB 1.193 33.686 32.500 -0.012 0.000 1.090 22 K HN 0.453 nan 8.250 nan 0.000 0.445 23 K N 2.334 122.731 120.400 -0.004 0.000 2.394 23 K HA 0.437 4.757 4.320 0.000 0.000 0.260 23 K C -0.199 176.392 176.600 -0.015 0.000 0.967 23 K CA -0.557 55.727 56.287 -0.005 0.000 0.855 23 K CB 1.011 33.511 32.500 0.001 0.000 1.101 23 K HN 0.611 nan 8.250 nan 0.000 0.433 24 I N -1.221 119.336 120.570 -0.022 0.000 2.603 24 I HA 0.433 4.603 4.170 0.000 0.000 0.300 24 I C -0.089 176.013 176.117 -0.025 0.000 1.017 24 I CA -0.774 60.508 61.300 -0.030 0.000 1.098 24 I CB 2.015 39.986 38.000 -0.050 0.000 1.279 24 I HN 0.146 nan 8.210 nan 0.000 0.437 25 T N 4.524 119.063 114.554 -0.024 0.000 2.728 25 T HA 0.451 4.801 4.350 0.000 0.000 0.296 25 T C -0.148 174.537 174.700 -0.024 0.000 0.940 25 T CA -0.290 61.798 62.100 -0.019 0.000 1.013 25 T CB 0.860 69.719 68.868 -0.015 0.000 0.912 25 T HN 0.381 nan 8.240 nan 0.000 0.484 26 V N 3.773 123.674 119.914 -0.022 0.000 2.459 26 V HA 0.397 4.517 4.120 0.000 0.000 0.295 26 V C 0.268 176.352 176.094 -0.015 0.000 1.029 26 V CA -0.800 61.486 62.300 -0.024 0.000 0.874 26 V CB 1.983 33.790 31.823 -0.027 0.000 0.985 26 V HN 0.877 nan 8.190 nan 0.000 0.438 27 S N 5.444 121.135 115.700 -0.015 0.000 2.499 27 S HA 0.706 5.176 4.470 0.000 0.000 0.279 27 S C -0.388 174.209 174.600 -0.005 0.000 1.219 27 S CA -0.286 57.909 58.200 -0.008 0.000 1.062 27 S CB 0.876 64.071 63.200 -0.008 0.000 0.978 27 S HN 0.671 nan 8.310 nan 0.000 0.489 28 I N 3.887 124.456 120.570 -0.002 0.000 2.571 28 I HA 0.428 4.598 4.170 0.000 0.000 0.289 28 I C -2.658 173.461 176.117 0.003 0.000 1.115 28 I CA -2.473 58.828 61.300 0.002 0.000 1.045 28 I CB 1.968 39.970 38.000 0.003 0.000 1.238 28 I HN 0.410 nan 8.210 nan 0.000 0.424 29 P HA 0.171 nan 4.420 nan 0.000 0.267 29 P C 0.774 178.077 177.300 0.005 0.000 1.200 29 P CA -0.263 62.840 63.100 0.005 0.000 0.772 29 P CB 0.778 32.482 31.700 0.007 0.000 0.855 30 L N 1.326 122.551 121.223 0.005 0.000 2.079 30 L HA -0.219 4.121 4.340 0.000 0.000 0.210 30 L C 2.129 179.002 176.870 0.005 0.000 1.081 30 L CA 1.689 56.532 54.840 0.005 0.000 0.752 30 L CB -0.524 41.537 42.059 0.004 0.000 0.896 30 L HN 0.467 nan 8.230 nan 0.000 0.433 31 K N -0.496 119.908 120.400 0.006 0.000 2.097 31 K HA -0.133 4.188 4.320 0.000 0.000 0.206 31 K C 1.993 178.598 176.600 0.008 0.000 1.049 31 K CA 1.221 57.512 56.287 0.006 0.000 0.933 31 K CB -0.215 32.288 32.500 0.006 0.000 0.717 31 K HN 0.177 nan 8.250 nan 0.000 0.442 32 V N 1.539 121.459 119.914 0.009 0.000 2.379 32 V HA -0.191 3.929 4.120 0.000 0.000 0.245 32 V C 2.162 178.263 176.094 0.011 0.000 1.044 32 V CA 1.095 63.401 62.300 0.011 0.000 1.036 32 V CB -0.386 31.445 31.823 0.013 0.000 0.664 32 V HN 0.209 nan 8.190 nan 0.000 0.453 33 L N 0.825 122.053 121.223 0.009 0.000 2.127 33 L HA -0.193 4.147 4.340 0.000 0.000 0.211 33 L C 2.410 179.285 176.870 0.008 0.000 1.089 33 L CA 2.253 57.099 54.840 0.009 0.000 0.757 33 L CB -0.776 41.288 42.059 0.007 0.000 0.899 33 L HN 0.360 nan 8.230 nan 0.000 0.434 34 K N -0.409 119.995 120.400 0.007 0.000 2.057 34 K HA -0.152 4.168 4.320 0.000 0.000 0.206 34 K C 2.104 178.708 176.600 0.007 0.000 1.050 34 K CA 1.862 58.153 56.287 0.006 0.000 0.935 34 K CB -0.274 32.229 32.500 0.005 0.000 0.715 34 K HN 0.404 nan 8.250 nan 0.000 0.439 35 I N 1.333 121.908 120.570 0.008 0.000 2.226 35 I HA -0.268 3.902 4.170 0.000 0.000 0.245 35 I C 2.337 178.460 176.117 0.009 0.000 1.100 35 I CA 0.628 61.932 61.300 0.008 0.000 1.374 35 I CB -0.265 37.740 38.000 0.008 0.000 1.057 35 I HN 0.235 nan 8.210 nan 0.000 0.413 36 L N 0.257 121.487 121.223 0.012 0.000 2.017 36 L HA -0.196 4.144 4.340 0.000 0.000 0.208 36 L C 2.450 179.328 176.870 0.015 0.000 1.073 36 L CA 2.186 57.035 54.840 0.015 0.000 0.745 36 L CB -0.985 41.084 42.059 0.017 0.000 0.894 36 L HN 0.164 nan 8.230 nan 0.000 0.432 37 T N -0.726 113.835 114.554 0.012 0.000 2.821 37 T HA -0.128 4.222 4.350 0.000 0.000 0.267 37 T C 1.485 176.190 174.700 0.009 0.000 1.046 37 T CA 1.322 63.429 62.100 0.011 0.000 1.139 37 T CB -0.356 68.518 68.868 0.009 0.000 0.871 37 T HN 0.355 nan 8.240 nan 0.000 0.454 38 D N 0.809 121.214 120.400 0.008 0.000 2.144 38 D HA -0.076 4.564 4.640 0.000 0.000 0.199 38 D C 2.209 178.513 176.300 0.006 0.000 0.984 38 D CA 0.937 54.940 54.000 0.006 0.000 0.834 38 D CB -0.228 40.575 40.800 0.004 0.000 0.955 38 D HN 0.363 nan 8.370 nan 0.000 0.465 39 E N 0.765 120.970 120.200 0.008 0.000 2.150 39 E HA -0.117 4.233 4.350 0.000 0.000 0.193 39 E C 1.975 178.583 176.600 0.013 0.000 0.985 39 E CA 0.749 57.154 56.400 0.009 0.000 0.814 39 E CB 0.003 29.709 29.700 0.009 0.000 0.752 39 E HN 0.131 nan 8.360 nan 0.000 0.466 40 R N -0.525 119.984 120.500 0.016 0.000 2.066 40 R HA -0.098 4.242 4.340 0.000 0.000 0.232 40 R C 1.928 178.234 176.300 0.011 0.000 1.131 40 R CA 1.912 58.023 56.100 0.018 0.000 0.955 40 R CB -0.511 29.801 30.300 0.019 0.000 0.851 40 R HN 0.190 nan 8.270 nan 0.000 0.432 41 T N 0.738 115.296 114.554 0.007 0.000 2.684 41 T HA -0.175 4.175 4.350 0.000 0.000 0.267 41 T C 1.786 176.487 174.700 0.002 0.000 1.036 41 T CA 1.512 63.614 62.100 0.003 0.000 1.148 41 T CB -0.288 68.581 68.868 0.003 0.000 0.863 41 T HN 0.318 nan 8.240 nan 0.000 0.436 42 R N 0.657 121.159 120.500 0.003 0.000 2.127 42 R HA -0.069 4.271 4.340 0.000 0.000 0.238 42 R C 2.581 178.882 176.300 0.001 0.000 1.134 42 R CA 1.281 57.382 56.100 0.002 0.000 0.975 42 R CB -0.037 30.264 30.300 0.002 0.000 0.865 42 R HN 0.353 nan 8.270 nan 0.000 0.447 43 R N -0.140 120.363 120.500 0.005 0.000 2.062 43 R HA -0.100 4.240 4.340 0.000 0.000 0.226 43 R C 2.260 178.557 176.300 -0.005 0.000 1.125 43 R CA 1.289 57.392 56.100 0.005 0.000 0.966 43 R CB -0.194 30.116 30.300 0.017 0.000 0.861 43 R HN -0.041 nan 8.270 nan 0.000 0.433 44 K N 1.247 121.643 120.400 -0.006 0.000 2.009 44 K HA -0.118 4.202 4.320 0.000 0.000 0.210 44 K C 1.821 178.413 176.600 -0.013 0.000 1.049 44 K CA 1.881 58.160 56.287 -0.013 0.000 0.929 44 K CB -0.500 31.994 32.500 -0.010 0.000 0.714 44 K HN 0.165 nan 8.250 nan 0.000 0.440 45 V N -1.321 118.588 119.914 -0.009 0.000 3.305 45 V HA 0.023 4.143 4.120 0.000 0.000 0.269 45 V C 0.445 176.534 176.094 -0.009 0.000 1.157 45 V CA 1.675 63.970 62.300 -0.008 0.000 1.157 45 V CB -0.873 30.947 31.823 -0.006 0.000 0.772 45 V HN 0.245 nan 8.190 nan 0.000 0.498 46 N N 0.666 119.361 118.700 -0.010 0.000 2.204 46 N HA 0.253 4.993 4.740 0.000 0.000 0.219 46 N C 0.089 175.591 175.510 -0.014 0.000 1.151 46 N CA -0.051 52.993 53.050 -0.009 0.000 0.867 46 N CB 0.093 38.576 38.487 -0.006 0.000 1.043 46 N HN 0.358 nan 8.380 nan 0.000 0.516 47 N N 0.823 119.512 118.700 -0.019 0.000 2.727 47 N HA -0.171 4.569 4.740 0.000 0.000 0.249 47 N C -1.219 174.272 175.510 -0.032 0.000 1.048 47 N CA 0.823 53.857 53.050 -0.027 0.000 0.714 47 N CB -1.048 37.425 38.487 -0.023 0.000 0.959 47 N HN 0.380 nan 8.380 nan 0.000 0.544 48 L N 0.352 121.557 121.223 -0.030 0.000 2.331 48 L HA 0.445 4.785 4.340 0.000 0.000 0.275 48 L C 1.266 178.099 176.870 -0.062 0.000 1.022 48 L CA -0.854 53.968 54.840 -0.029 0.000 0.812 48 L CB 1.380 43.437 42.059 -0.003 0.000 1.257 48 L HN -0.060 nan 8.230 nan 0.000 0.435 49 R N 0.623 121.062 120.500 -0.103 0.000 2.726 49 R HA 0.183 4.523 4.340 0.000 0.000 0.272 49 R C -0.186 175.988 176.300 -0.210 0.000 1.097 49 R CA -0.649 55.283 56.100 -0.279 0.000 1.198 49 R CB 0.049 30.054 30.300 -0.491 0.000 1.114 49 R HN 0.637 nan 8.270 nan 0.000 0.550 50 H N -1.945 117.040 119.070 -0.143 0.000 2.756 50 H HA -0.155 4.401 4.556 0.000 0.000 0.315 50 H C -0.597 174.711 175.328 -0.034 0.000 1.210 50 H CA 0.608 56.585 56.048 -0.118 0.000 1.150 50 H CB -1.588 28.088 29.762 -0.143 0.000 1.463 50 H HN 0.730 nan 8.280 nan 0.000 0.427 51 A N 1.610 124.437 122.820 0.012 0.000 3.126 51 A HA 0.442 4.762 4.320 0.000 0.000 0.268 51 A C 0.992 178.591 177.584 0.024 0.000 1.605 51 A CA 0.516 52.565 52.037 0.020 0.000 1.305 51 A CB -0.018 18.976 19.000 -0.010 0.000 1.160 51 A HN 0.520 nan 8.150 nan 0.000 0.609 52 T N -3.162 111.424 114.554 0.053 0.000 2.916 52 T HA 0.341 4.691 4.350 0.000 0.000 0.305 52 T C 0.458 175.193 174.700 0.058 0.000 1.119 52 T CA -0.729 61.400 62.100 0.047 0.000 1.008 52 T CB 1.097 69.995 68.868 0.050 0.000 1.129 52 T HN 0.076 nan 8.240 nan 0.000 0.480 53 N N 1.401 120.126 118.700 0.042 0.000 2.104 53 N HA -0.080 4.660 4.740 0.000 0.000 0.190 53 N C 2.031 177.569 175.510 0.046 0.000 1.024 53 N CA 1.652 54.724 53.050 0.038 0.000 0.853 53 N CB -0.612 37.890 38.487 0.026 0.000 1.008 53 N HN 0.660 nan 8.380 nan 0.000 0.424 54 S N 0.830 116.560 115.700 0.049 0.000 2.359 54 S HA -0.118 4.352 4.470 0.000 0.000 0.224 54 S C 1.773 176.418 174.600 0.076 0.000 1.035 54 S CA 1.070 59.301 58.200 0.051 0.000 1.018 54 S CB -0.223 63.008 63.200 0.052 0.000 0.876 54 S HN 0.438 nan 8.310 nan 0.000 0.448 55 E N 0.853 121.125 120.200 0.120 0.000 2.072 55 E HA -0.059 4.291 4.350 0.000 0.000 0.191 55 E C 2.088 178.764 176.600 0.126 0.000 0.985 55 E CA 0.766 57.278 56.400 0.186 0.000 0.801 55 E CB -0.271 29.613 29.700 0.307 0.000 0.750 55 E HN 0.365 nan 8.360 nan 0.000 0.452 56 L N 0.693 121.977 121.223 0.101 0.000 2.043 56 L HA -0.253 4.087 4.340 0.000 0.000 0.212 56 L C 2.412 179.312 176.870 0.049 0.000 1.075 56 L CA 1.071 55.952 54.840 0.067 0.000 0.752 56 L CB -0.319 41.771 42.059 0.052 0.000 0.891 56 L HN 0.214 nan 8.230 nan 0.000 0.432 57 L N -1.628 119.624 121.223 0.049 0.000 2.056 57 L HA -0.234 4.106 4.340 0.000 0.000 0.207 57 L C 2.682 179.589 176.870 0.062 0.000 1.078 57 L CA 1.004 55.874 54.840 0.049 0.000 0.749 57 L CB -0.530 41.547 42.059 0.030 0.000 0.901 57 L HN 0.404 nan 8.230 nan 0.000 0.433 58 C N -0.022 119.300 119.300 0.037 0.000 2.429 58 C HA -0.133 4.327 4.460 0.000 0.000 0.277 58 C C 2.618 177.602 174.990 -0.010 0.000 1.262 58 C CA 0.595 59.625 59.018 0.019 0.000 1.733 58 C CB -0.673 27.053 27.740 -0.023 0.000 2.010 58 C HN 0.514 nan 8.230 nan 0.000 0.483 59 E N 1.125 121.289 120.200 -0.059 0.000 2.017 59 E HA -0.181 4.169 4.350 0.000 0.000 0.193 59 E C 2.406 178.993 176.600 -0.021 0.000 0.997 59 E CA 1.485 57.821 56.400 -0.106 0.000 0.804 59 E CB -0.350 29.303 29.700 -0.079 0.000 0.757 59 E HN 0.626 nan 8.360 nan 0.000 0.448 60 A N 0.933 123.772 122.820 0.032 0.000 1.940 60 A HA -0.224 4.096 4.320 0.000 0.000 0.219 60 A C 2.030 179.694 177.584 0.133 0.000 1.176 60 A CA 1.411 53.500 52.037 0.087 0.000 0.631 60 A CB -0.794 18.256 19.000 0.083 0.000 0.814 60 A HN 0.360 nan 8.150 nan 0.000 0.446 61 F N 0.591 120.545 119.950 0.007 0.000 2.102 61 F HA -0.132 4.395 4.527 0.000 0.000 0.298 61 F C 1.905 177.720 175.800 0.024 0.000 1.105 61 F CA 1.695 59.700 58.000 0.007 0.000 1.239 61 F CB -0.383 38.594 39.000 -0.038 0.000 0.991 61 F HN 0.140 nan 8.300 nan 0.000 0.474 62 L N -0.407 120.725 121.223 -0.152 0.000 2.083 62 L HA -0.241 4.099 4.340 0.000 0.000 0.209 62 L C 2.572 179.310 176.870 -0.219 0.000 1.083 62 L CA 1.787 56.482 54.840 -0.242 0.000 0.752 62 L CB -1.083 40.886 42.059 -0.149 0.000 0.899 62 L HN 0.322 nan 8.230 nan 0.000 0.433 63 H N 0.134 119.065 119.070 -0.232 0.000 2.326 63 H HA -0.112 4.445 4.556 0.000 0.000 0.301 63 H C 2.114 177.323 175.328 -0.200 0.000 1.081 63 H CA 1.651 57.559 56.048 -0.234 0.000 1.334 63 H CB 0.068 29.721 29.762 -0.181 0.000 1.385 63 H HN 0.232 nan 8.280 nan 0.000 0.504 64 A N -0.089 122.541 122.820 -0.315 0.000 1.898 64 A HA -0.105 4.215 4.320 0.000 0.000 0.216 64 A C 2.352 179.756 177.584 -0.299 0.000 1.181 64 A CA 1.381 53.228 52.037 -0.318 0.000 0.620 64 A CB -1.197 17.743 19.000 -0.100 0.000 0.819 64 A HN 0.540 nan 8.150 nan 0.000 0.442 65 F N 1.063 120.681 119.950 -0.554 0.000 2.206 65 F HA -0.090 4.437 4.527 0.000 0.000 0.298 65 F C 2.574 178.198 175.800 -0.293 0.000 1.090 65 F CA 2.191 59.894 58.000 -0.494 0.000 1.323 65 F CB 0.007 38.499 39.000 -0.846 0.000 1.028 65 F HN 0.328 nan 8.300 nan 0.000 0.492 66 T N -3.652 110.805 114.554 -0.161 0.000 2.985 66 T HA 0.355 4.705 4.350 0.000 0.000 0.254 66 T C 1.575 176.245 174.700 -0.050 0.000 1.021 66 T CA 0.602 62.669 62.100 -0.055 0.000 0.957 66 T CB 0.239 69.190 68.868 0.138 0.000 1.047 66 T HN 0.521 nan 8.240 nan 0.000 0.511 67 G N 1.500 110.136 108.800 -0.274 0.000 2.179 67 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 67 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 67 G C -0.067 174.535 174.900 -0.496 0.000 0.977 67 G CA 0.302 45.218 45.100 -0.306 0.000 0.641 67 G HN 0.969 nan 8.290 nan 0.000 0.533 68 Q N 1.278 120.590 119.800 -0.814 0.000 2.263 68 Q HA 0.375 4.715 4.340 0.000 0.000 0.289 68 Q C -2.089 173.540 176.000 -0.619 0.000 1.061 68 Q CA -1.091 53.874 55.803 -1.397 0.000 0.927 68 Q CB 0.546 28.755 28.738 -0.882 0.000 1.154 68 Q HN 0.271 nan 8.270 nan 0.000 0.378 69 P HA -0.040 nan 4.420 nan 0.000 0.266 69 P C -0.869 176.304 177.300 -0.211 0.000 1.195 69 P CA 0.277 63.215 63.100 -0.270 0.000 0.768 69 P CB 0.483 32.037 31.700 -0.243 0.000 0.838 70 L N 4.825 125.904 121.223 -0.240 0.000 2.418 70 L HA 0.370 4.710 4.340 0.000 0.000 0.265 70 L C -1.652 175.141 176.870 -0.129 0.000 1.143 70 L CA -1.902 52.800 54.840 -0.229 0.000 0.809 70 L CB 0.177 42.024 42.059 -0.352 0.000 1.124 70 L HN 0.289 nan 8.230 nan 0.000 0.456 71 P HA 0.137 nan 4.420 nan 0.000 0.279 71 P C -1.536 175.746 177.300 -0.031 0.000 1.239 71 P CA -0.515 62.569 63.100 -0.026 0.000 0.789 71 P CB 0.908 32.625 31.700 0.028 0.000 0.933 72 D N 0.895 121.281 120.400 -0.024 0.000 2.478 72 D HA 0.108 4.748 4.640 0.000 0.000 0.263 72 D C 0.570 176.869 176.300 -0.003 0.000 1.153 72 D CA -0.424 53.563 54.000 -0.021 0.000 1.038 72 D CB 0.091 40.877 40.800 -0.024 0.000 1.120 72 D HN 0.091 nan 8.370 nan 0.000 0.564 73 D N -0.134 120.264 120.400 -0.002 0.000 2.116 73 D HA -0.170 4.470 4.640 0.000 0.000 0.193 73 D C 1.972 178.277 176.300 0.008 0.000 0.998 73 D CA 2.361 56.364 54.000 0.005 0.000 0.836 73 D CB -0.657 40.143 40.800 -0.000 0.000 0.951 73 D HN 0.564 nan 8.370 nan 0.000 0.449 74 A N 1.193 124.015 122.820 0.003 0.000 1.940 74 A HA -0.214 4.106 4.320 0.000 0.000 0.219 74 A C 1.808 179.399 177.584 0.011 0.000 1.176 74 A CA 1.846 53.886 52.037 0.004 0.000 0.631 74 A CB -0.432 18.569 19.000 0.001 0.000 0.814 74 A HN 0.073 nan 8.150 nan 0.000 0.446 75 D N -0.189 120.218 120.400 0.013 0.000 2.218 75 D HA -0.073 4.567 4.640 0.000 0.000 0.204 75 D C 1.683 178.012 176.300 0.050 0.000 0.976 75 D CA 0.868 54.882 54.000 0.023 0.000 0.853 75 D CB -0.197 40.612 40.800 0.016 0.000 0.939 75 D HN 0.483 nan 8.370 nan 0.000 0.481 76 L N -0.105 121.149 121.223 0.051 0.000 2.554 76 L HA 0.070 4.410 4.340 0.000 0.000 0.226 76 L C 1.737 178.623 176.870 0.027 0.000 1.137 76 L CA 0.367 55.252 54.840 0.075 0.000 0.863 76 L CB 0.115 42.217 42.059 0.071 0.000 0.985 76 L HN -0.218 nan 8.230 nan 0.000 0.451 77 R N -0.158 120.351 120.500 0.014 0.000 2.426 77 R HA 0.133 4.473 4.340 0.000 0.000 0.263 77 R C -0.067 176.234 176.300 0.001 0.000 0.961 77 R CA -0.070 56.028 56.100 -0.003 0.000 1.086 77 R CB 0.282 30.581 30.300 -0.003 0.000 1.186 77 R HN 0.117 nan 8.270 nan 0.000 0.537 78 K N 1.020 121.429 120.400 0.016 0.000 2.201 78 K HA 0.047 4.367 4.320 0.000 0.000 0.278 78 K C 0.286 176.900 176.600 0.023 0.000 1.027 78 K CA -0.274 56.027 56.287 0.025 0.000 0.909 78 K CB 1.465 33.988 32.500 0.039 0.000 1.062 78 K HN -0.050 nan 8.250 nan 0.000 0.465 79 E N 1.869 122.082 120.200 0.022 0.000 2.444 79 E HA -0.234 4.116 4.350 0.000 0.000 0.205 79 E C 0.292 176.918 176.600 0.043 0.000 1.054 79 E CA 0.805 57.219 56.400 0.023 0.000 0.873 79 E CB -0.388 29.329 29.700 0.029 0.000 0.793 79 E HN 0.458 nan 8.360 nan 0.000 0.549 80 R N -1.349 119.194 120.500 0.072 0.000 3.927 80 R HA -0.268 4.072 4.340 0.000 0.000 0.474 80 R C 0.320 176.710 176.300 0.149 0.000 0.243 80 R CA 1.001 57.175 56.100 0.124 0.000 1.488 80 R CB -1.315 29.043 30.300 0.096 0.000 1.110 80 R HN 0.287 nan 8.270 nan 0.000 0.513 81 S N -0.890 114.949 115.700 0.232 0.000 2.450 81 S HA -0.254 4.216 4.470 0.000 0.000 0.248 81 S C 0.309 175.055 174.600 0.244 0.000 1.240 81 S CA 2.115 60.452 58.200 0.229 0.000 1.532 81 S CB -0.675 62.599 63.200 0.124 0.000 1.941 81 S HN 0.753 nan 8.310 nan 0.000 0.623 82 D N 0.771 121.278 120.400 0.179 0.000 2.895 82 D HA 0.262 4.902 4.640 0.000 0.000 0.350 82 D C 0.955 177.303 176.300 0.079 0.000 1.389 82 D CA 0.406 54.478 54.000 0.119 0.000 0.812 82 D CB 0.118 40.964 40.800 0.076 0.000 1.164 82 D HN 0.637 nan 8.370 nan 0.000 0.455 83 E N 0.044 120.305 120.200 0.102 0.000 2.107 83 E HA -0.074 4.276 4.350 0.000 0.000 0.191 83 E C 0.520 177.056 176.600 -0.107 0.000 0.982 83 E CA 0.258 56.692 56.400 0.057 0.000 0.809 83 E CB -0.051 29.752 29.700 0.170 0.000 0.756 83 E HN 0.306 nan 8.360 nan 0.000 0.459 84 I N 3.651 123.989 120.570 -0.385 0.000 2.919 84 I HA -0.053 4.117 4.170 0.000 0.000 0.299 84 I C -2.048 173.933 176.117 -0.226 0.000 1.221 84 I CA -1.298 59.650 61.300 -0.586 0.000 1.424 84 I CB 0.032 37.607 38.000 -0.708 0.000 1.358 84 I HN 0.059 nan 8.210 nan 0.000 0.551 85 P HA -0.058 nan 4.420 nan 0.000 0.265 85 P C 0.488 177.752 177.300 -0.059 0.000 1.187 85 P CA 0.025 63.086 63.100 -0.064 0.000 0.766 85 P CB 0.505 32.171 31.700 -0.056 0.000 0.820 86 E N 2.503 122.683 120.200 -0.033 0.000 2.085 86 E HA -0.218 4.132 4.350 0.000 0.000 0.194 86 E C 2.004 178.599 176.600 -0.008 0.000 0.994 86 E CA 1.962 58.351 56.400 -0.018 0.000 0.801 86 E CB -0.882 28.812 29.700 -0.009 0.000 0.743 86 E HN 0.515 nan 8.360 nan 0.000 0.453 87 A N 1.177 123.990 122.820 -0.013 0.000 1.933 87 A HA -0.092 4.228 4.320 0.000 0.000 0.218 87 A C 2.378 179.982 177.584 0.033 0.000 1.175 87 A CA 2.073 54.111 52.037 0.001 0.000 0.628 87 A CB -0.484 18.504 19.000 -0.019 0.000 0.814 87 A HN 0.268 nan 8.150 nan 0.000 0.444 88 A N -0.670 122.157 122.820 0.012 0.000 1.968 88 A HA -0.056 4.264 4.320 0.000 0.000 0.217 88 A C 2.074 179.762 177.584 0.174 0.000 1.169 88 A CA 1.703 53.808 52.037 0.113 0.000 0.638 88 A CB -0.300 18.689 19.000 -0.018 0.000 0.812 88 A HN 0.515 nan 8.150 nan 0.000 0.446 89 K N -0.392 120.036 120.400 0.046 0.000 2.057 89 K HA -0.147 4.173 4.320 0.000 0.000 0.206 89 K C 2.095 178.713 176.600 0.030 0.000 1.050 89 K CA 1.505 57.804 56.287 0.019 0.000 0.935 89 K CB -0.092 32.404 32.500 -0.006 0.000 0.715 89 K HN 0.691 nan 8.250 nan 0.000 0.439 90 E N 0.839 121.061 120.200 0.037 0.000 2.077 90 E HA -0.205 4.145 4.350 0.000 0.000 0.193 90 E C 1.828 178.451 176.600 0.039 0.000 0.989 90 E CA 1.257 57.675 56.400 0.030 0.000 0.800 90 E CB -0.037 29.679 29.700 0.027 0.000 0.746 90 E HN 0.225 nan 8.360 nan 0.000 0.452 91 I N 0.391 121.014 120.570 0.089 0.000 2.252 91 I HA -0.253 3.917 4.170 0.000 0.000 0.245 91 I C 2.519 178.629 176.117 -0.012 0.000 1.102 91 I CA 1.025 62.382 61.300 0.095 0.000 1.385 91 I CB -0.100 38.066 38.000 0.278 0.000 1.064 91 I HN 0.245 nan 8.210 nan 0.000 0.414 92 M N -0.460 119.126 119.600 -0.023 0.000 2.159 92 M HA -0.211 4.269 4.480 0.000 0.000 0.263 92 M C 2.434 178.664 176.300 -0.116 0.000 1.063 92 M CA 1.757 56.952 55.300 -0.175 0.000 1.110 92 M CB -0.365 32.132 32.600 -0.172 0.000 1.374 92 M HN 0.110 nan 8.290 nan 0.000 0.411 93 R N 0.191 120.661 120.500 -0.049 0.000 2.062 93 R HA -0.128 4.212 4.340 0.000 0.000 0.231 93 R C 1.974 178.253 176.300 -0.036 0.000 1.136 93 R CA 1.501 57.583 56.100 -0.031 0.000 0.948 93 R CB -0.365 29.930 30.300 -0.008 0.000 0.845 93 R HN 0.438 nan 8.270 nan 0.000 0.430 94 E N 0.009 120.190 120.200 -0.030 0.000 2.209 94 E HA -0.143 4.207 4.350 0.000 0.000 0.196 94 E C 1.350 177.919 176.600 -0.052 0.000 0.993 94 E CA 0.915 57.298 56.400 -0.030 0.000 0.819 94 E CB 0.121 29.812 29.700 -0.015 0.000 0.745 94 E HN 0.222 nan 8.360 nan 0.000 0.477 95 M N -0.722 118.825 119.600 -0.088 0.000 2.453 95 M HA 0.176 4.656 4.480 0.000 0.000 0.239 95 M C 1.041 177.277 176.300 -0.106 0.000 1.151 95 M CA 0.516 55.744 55.300 -0.120 0.000 0.989 95 M CB 0.491 32.966 32.600 -0.209 0.000 1.548 95 M HN 0.247 nan 8.290 nan 0.000 0.479 96 G N 2.016 110.773 108.800 -0.073 0.000 2.155 96 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 96 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 96 G C 0.053 174.924 174.900 -0.047 0.000 0.983 96 G CA 0.014 45.086 45.100 -0.048 0.000 0.676 96 G HN 0.490 nan 8.290 nan 0.000 0.528 97 I N 0.486 121.002 120.570 -0.090 0.000 2.359 97 I HA 0.307 4.477 4.170 0.000 0.000 0.294 97 I C 0.255 176.357 176.117 -0.025 0.000 0.987 97 I CA -1.096 60.152 61.300 -0.087 0.000 1.225 97 I CB 1.496 39.322 38.000 -0.290 0.000 1.366 97 I HN 0.052 nan 8.210 nan 0.000 0.466 98 N N 8.239 126.980 118.700 0.069 0.000 2.415 98 N HA 0.230 4.970 4.740 0.000 0.000 0.246 98 N C -1.948 173.650 175.510 0.147 0.000 1.078 98 N CA -2.205 50.901 53.050 0.094 0.000 0.942 98 N CB 1.162 39.715 38.487 0.110 0.000 1.140 98 N HN 0.218 nan 8.380 nan 0.000 0.501 99 P HA -0.132 nan 4.420 nan 0.000 0.215 99 P C 0.708 178.124 177.300 0.193 0.000 1.153 99 P CA 1.244 64.418 63.100 0.122 0.000 0.853 99 P CB 0.322 32.051 31.700 0.047 0.000 0.788 100 E N -0.619 119.662 120.200 0.135 0.000 2.267 100 E HA -0.124 4.226 4.350 0.000 0.000 0.197 100 E C 1.491 178.171 176.600 0.134 0.000 0.998 100 E CA 1.892 58.365 56.400 0.123 0.000 0.830 100 E CB -1.342 28.406 29.700 0.080 0.000 0.751 100 E HN 0.439 nan 8.360 nan 0.000 0.491 101 T N -3.939 110.712 114.554 0.162 0.000 3.040 101 T HA 0.012 4.362 4.350 0.000 0.000 0.266 101 T C 0.432 175.238 174.700 0.176 0.000 1.005 101 T CA -0.648 61.530 62.100 0.130 0.000 0.906 101 T CB -0.243 68.684 68.868 0.098 0.000 1.082 101 T HN 0.228 nan 8.240 nan 0.000 0.531 102 W N 2.924 124.276 121.300 0.086 0.000 2.264 102 W HA 0.328 4.988 4.660 0.000 0.000 0.331 102 W C -0.855 175.742 176.519 0.131 0.000 1.364 102 W CA 0.052 57.476 57.345 0.131 0.000 1.253 102 W CB 0.300 29.876 29.460 0.193 0.000 1.215 102 W HN 0.217 nan 8.180 nan 0.000 0.561 103 E N 5.043 124.905 120.200 -0.564 0.000 2.174 103 E HA 0.213 4.563 4.350 0.000 0.000 0.282 103 E C -0.909 175.422 176.600 -0.450 0.000 0.992 103 E CA -0.227 55.881 56.400 -0.487 0.000 0.803 103 E CB 0.936 30.401 29.700 -0.393 0.000 1.090 103 E HN 0.346 nan 8.360 nan 0.000 0.396 104 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.174 58.100 0.123 0.000 1.940 104 Y CB 0.000 38.758 38.460 0.496 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758