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 3mgr_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.624 176.600 0.040 0.000 0.988 16 K CA 0.000 56.302 56.287 0.026 0.000 0.838 16 K CB 0.000 32.509 32.500 0.015 0.000 1.064 17 R N 0.839 121.369 120.500 0.049 0.000 2.393 17 R HA 0.350 4.690 4.340 0.000 0.000 0.310 17 R C 0.139 176.503 176.300 0.106 0.000 0.968 17 R CA -0.446 55.696 56.100 0.070 0.000 0.867 17 R CB 0.719 31.047 30.300 0.046 0.000 1.124 17 R HN 0.204 nan 8.270 nan 0.000 0.450 18 H N 2.330 121.402 119.070 0.003 0.000 3.109 18 H HA 0.298 4.854 4.556 0.000 0.000 0.299 18 H C -0.402 174.928 175.328 0.003 0.000 1.335 18 H CA -0.075 55.975 56.048 0.003 0.000 1.890 18 H CB 0.482 30.246 29.762 0.003 0.000 1.595 18 H HN 0.385 nan 8.280 nan 0.000 0.756 19 R N 1.731 122.125 120.500 -0.178 0.000 2.877 19 R HA -0.143 4.197 4.340 0.000 0.000 0.275 19 R C -0.349 175.750 176.300 -0.334 0.000 0.924 19 R CA 0.389 56.359 56.100 -0.216 0.000 0.715 19 R CB -0.732 29.531 30.300 -0.061 0.000 1.761 19 R HN 0.428 nan 8.270 nan 0.000 0.498 20 K N 1.209 121.297 120.400 -0.521 0.000 2.380 20 K HA 0.123 4.443 4.320 0.000 0.000 0.267 20 K C 0.204 176.721 176.600 -0.138 0.000 0.990 20 K CA -0.352 55.759 56.287 -0.293 0.000 0.946 20 K CB 0.734 33.092 32.500 -0.236 0.000 0.937 20 K HN 0.160 nan 8.250 nan 0.000 0.491 21 V N 5.179 125.039 119.914 -0.090 0.000 2.557 21 V HA -0.048 4.072 4.120 0.000 0.000 0.301 21 V C 0.379 176.452 176.094 -0.035 0.000 1.026 21 V CA 0.275 62.544 62.300 -0.052 0.000 1.137 21 V CB 0.112 31.912 31.823 -0.038 0.000 0.917 21 V HN 0.563 nan 8.190 nan 0.000 0.484 22 L N 7.856 129.064 121.223 -0.025 0.000 2.260 22 L HA 0.634 4.974 4.340 0.000 0.000 0.289 22 L C 0.381 177.246 176.870 -0.008 0.000 1.057 22 L CA -0.076 54.757 54.840 -0.012 0.000 0.811 22 L CB 0.425 42.479 42.059 -0.007 0.000 1.184 22 L HN 0.792 nan 8.230 nan 0.000 0.429 23 R N 1.355 121.853 120.500 -0.004 0.000 2.680 23 R HA 0.348 4.688 4.340 0.000 0.000 0.269 23 R C -0.604 175.698 176.300 0.003 0.000 1.026 23 R CA -0.786 55.314 56.100 -0.001 0.000 0.889 23 R CB 1.239 31.537 30.300 -0.003 0.000 1.241 23 R HN 0.404 nan 8.270 nan 0.000 0.463 24 D N 0.203 120.606 120.400 0.005 0.000 3.039 24 D HA -0.167 4.473 4.640 0.000 0.000 0.222 24 D C -0.020 176.285 176.300 0.009 0.000 1.179 24 D CA 1.364 55.368 54.000 0.007 0.000 0.880 24 D CB -0.595 40.209 40.800 0.006 0.000 1.115 24 D HN 0.705 nan 8.370 nan 0.000 0.416 25 N N -0.108 118.598 118.700 0.010 0.000 2.443 25 N HA -0.130 4.610 4.740 0.000 0.000 0.184 25 N C 1.859 177.379 175.510 0.016 0.000 1.037 25 N CA 0.607 53.664 53.050 0.012 0.000 0.896 25 N CB -0.050 38.444 38.487 0.012 0.000 0.959 25 N HN 0.423 nan 8.380 nan 0.000 0.442 26 I N 1.912 122.492 120.570 0.018 0.000 2.399 26 I HA -0.237 3.933 4.170 0.000 0.000 0.254 26 I C 1.849 177.980 176.117 0.023 0.000 1.146 26 I CA 1.355 62.669 61.300 0.023 0.000 1.412 26 I CB -0.105 37.910 38.000 0.025 0.000 1.076 26 I HN 0.040 nan 8.210 nan 0.000 0.432 27 Q N -0.249 119.562 119.800 0.017 0.000 2.432 27 Q HA 0.119 4.459 4.340 0.000 0.000 0.205 27 Q C 2.094 178.100 176.000 0.009 0.000 0.945 27 Q CA 0.932 56.744 55.803 0.014 0.000 0.924 27 Q CB -0.424 28.320 28.738 0.009 0.000 1.016 27 Q HN 0.602 nan 8.270 nan 0.000 0.503 28 G N 0.621 109.428 108.800 0.011 0.000 2.625 28 G HA2 -0.068 3.892 3.960 0.000 0.000 0.214 28 G HA3 -0.068 3.892 3.960 0.000 0.000 0.214 28 G C 0.715 175.623 174.900 0.013 0.000 1.132 28 G CA -0.053 45.053 45.100 0.010 0.000 0.782 28 G HN 0.161 nan 8.290 nan 0.000 0.538 29 I N 3.338 123.919 120.570 0.019 0.000 2.241 29 I HA 0.145 4.315 4.170 0.000 0.000 0.294 29 I C 0.999 177.131 176.117 0.025 0.000 1.145 29 I CA -0.564 60.751 61.300 0.026 0.000 1.261 29 I CB -0.883 37.138 38.000 0.035 0.000 1.475 29 I HN -0.027 nan 8.210 nan 0.000 0.533 30 T N 1.411 115.971 114.554 0.009 0.000 2.868 30 T HA 0.175 4.525 4.350 0.000 0.000 0.292 30 T C 1.286 175.968 174.700 -0.030 0.000 1.028 30 T CA -0.598 61.490 62.100 -0.019 0.000 1.059 30 T CB 1.848 70.698 68.868 -0.030 0.000 0.991 30 T HN 0.644 nan 8.240 nan 0.000 0.531 31 K N 1.275 121.593 120.400 -0.138 0.000 2.044 31 K HA -0.096 4.224 4.320 0.000 0.000 0.210 31 K C -0.755 175.755 176.600 -0.150 0.000 1.049 31 K CA 1.484 57.568 56.287 -0.338 0.000 0.927 31 K CB -1.272 30.813 32.500 -0.691 0.000 0.713 31 K HN 0.482 nan 8.250 nan 0.000 0.443 32 P HA -0.120 nan 4.420 nan 0.000 0.217 32 P C 1.106 178.412 177.300 0.010 0.000 1.150 32 P CA 1.896 64.977 63.100 -0.032 0.000 0.832 32 P CB -0.122 31.557 31.700 -0.036 0.000 0.787 33 A N -0.163 122.663 122.820 0.011 0.000 1.902 33 A HA -0.153 4.167 4.320 0.000 0.000 0.217 33 A C 2.330 179.942 177.584 0.047 0.000 1.181 33 A CA 1.438 53.489 52.037 0.024 0.000 0.623 33 A CB -1.568 17.443 19.000 0.018 0.000 0.818 33 A HN 0.124 nan 8.150 nan 0.000 0.443 34 I N -1.116 119.506 120.570 0.087 0.000 2.202 34 I HA -0.230 3.940 4.170 0.000 0.000 0.242 34 I C 2.672 178.870 176.117 0.135 0.000 1.091 34 I CA 1.523 62.901 61.300 0.130 0.000 1.368 34 I CB -0.357 37.791 38.000 0.246 0.000 1.058 34 I HN 0.377 nan 8.210 nan 0.000 0.410 35 R N 1.358 121.971 120.500 0.189 0.000 2.096 35 R HA -0.219 4.121 4.340 0.000 0.000 0.240 35 R C 2.487 178.827 176.300 0.066 0.000 1.139 35 R CA 1.771 57.956 56.100 0.142 0.000 0.952 35 R CB -0.203 30.175 30.300 0.130 0.000 0.854 35 R HN 0.274 nan 8.270 nan 0.000 0.436 36 R N 0.135 120.664 120.500 0.048 0.000 2.091 36 R HA -0.150 4.190 4.340 0.000 0.000 0.238 36 R C 2.460 178.770 176.300 0.018 0.000 1.136 36 R CA 1.793 57.909 56.100 0.027 0.000 0.959 36 R CB -0.432 29.880 30.300 0.020 0.000 0.856 36 R HN 0.292 nan 8.270 nan 0.000 0.437 37 L N -0.057 121.176 121.223 0.017 0.000 2.093 37 L HA -0.129 4.211 4.340 0.000 0.000 0.208 37 L C 2.679 179.545 176.870 -0.006 0.000 1.085 37 L CA 1.185 56.025 54.840 -0.000 0.000 0.755 37 L CB -0.500 41.554 42.059 -0.008 0.000 0.904 37 L HN 0.224 nan 8.230 nan 0.000 0.435 38 A N -0.199 122.622 122.820 0.002 0.000 1.933 38 A HA -0.184 4.136 4.320 0.000 0.000 0.218 38 A C 2.388 179.969 177.584 -0.004 0.000 1.175 38 A CA 1.298 53.330 52.037 -0.008 0.000 0.628 38 A CB -0.364 18.631 19.000 -0.007 0.000 0.814 38 A HN 0.243 nan 8.150 nan 0.000 0.444 39 R N -0.596 119.908 120.500 0.006 0.000 2.073 39 R HA -0.111 4.229 4.340 0.000 0.000 0.234 39 R C 2.311 178.611 176.300 -0.001 0.000 1.134 39 R CA 1.624 57.727 56.100 0.005 0.000 0.952 39 R CB -0.799 29.507 30.300 0.010 0.000 0.850 39 R HN 0.652 nan 8.270 nan 0.000 0.433 40 R N 0.257 120.756 120.500 -0.002 0.000 2.127 40 R HA -0.102 4.238 4.340 0.000 0.000 0.238 40 R C 1.912 178.205 176.300 -0.011 0.000 1.134 40 R CA 1.704 57.800 56.100 -0.005 0.000 0.975 40 R CB -0.470 29.827 30.300 -0.006 0.000 0.865 40 R HN 0.328 nan 8.270 nan 0.000 0.447 41 G N -1.606 107.186 108.800 -0.014 0.000 3.026 41 G HA2 0.162 4.122 3.960 0.000 0.000 0.208 41 G HA3 0.162 4.122 3.960 0.000 0.000 0.208 41 G C 0.736 175.626 174.900 -0.016 0.000 1.169 41 G CA 0.337 45.425 45.100 -0.019 0.000 0.788 41 G HN 0.552 nan 8.290 nan 0.000 0.533 42 G N -1.272 107.521 108.800 -0.011 0.000 2.141 42 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 42 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 42 G C 0.155 175.049 174.900 -0.009 0.000 0.982 42 G CA 0.049 45.144 45.100 -0.009 0.000 0.662 42 G HN 0.654 nan 8.290 nan 0.000 0.527 43 V N 0.899 120.807 119.914 -0.010 0.000 2.498 43 V HA 0.412 4.532 4.120 0.000 0.000 0.279 43 V C 1.484 177.576 176.094 -0.004 0.000 1.048 43 V CA 0.685 62.978 62.300 -0.012 0.000 0.967 43 V CB 1.633 33.444 31.823 -0.020 0.000 0.988 43 V HN 0.354 nan 8.190 nan 0.000 0.473 44 K N 3.776 124.173 120.400 -0.004 0.000 2.244 44 K HA 0.227 4.547 4.320 0.000 0.000 0.200 44 K C 0.901 177.504 176.600 0.005 0.000 1.052 44 K CA 0.321 56.609 56.287 0.002 0.000 0.980 44 K CB 0.448 32.947 32.500 0.000 0.000 0.838 44 K HN 0.587 nan 8.250 nan 0.000 0.481 45 R N 0.409 120.909 120.500 -0.001 0.000 2.673 45 R HA 0.470 4.810 4.340 0.000 0.000 0.281 45 R C -1.600 174.693 176.300 -0.011 0.000 0.991 45 R CA -0.530 55.571 56.100 0.003 0.000 0.896 45 R CB 1.506 31.807 30.300 0.001 0.000 1.201 45 R HN 0.009 nan 8.270 nan 0.000 0.457 46 I N 2.219 122.785 120.570 -0.006 0.000 2.512 46 I HA 0.169 4.339 4.170 0.000 0.000 0.287 46 I C -0.092 175.997 176.117 -0.046 0.000 1.069 46 I CA -0.699 60.570 61.300 -0.050 0.000 1.056 46 I CB 2.101 40.073 38.000 -0.047 0.000 1.229 46 I HN 0.580 nan 8.210 nan 0.000 0.429 47 S N 3.714 119.364 115.700 -0.084 0.000 2.579 47 S HA 0.203 4.674 4.470 0.000 0.000 0.275 47 S C 1.436 175.997 174.600 -0.065 0.000 1.345 47 S CA 0.352 58.520 58.200 -0.054 0.000 1.031 47 S CB 1.401 64.568 63.200 -0.056 0.000 0.892 47 S HN 0.843 nan 8.310 nan 0.000 0.529 48 G N 2.425 111.247 108.800 0.037 0.000 2.471 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 48 G C 1.085 176.054 174.900 0.115 0.000 1.125 48 G CA 0.401 45.590 45.100 0.149 0.000 0.775 48 G HN 0.716 nan 8.290 nan 0.000 0.548 49 L N 0.641 121.865 121.223 0.003 0.000 2.591 49 L HA 0.195 4.535 4.340 0.000 0.000 0.228 49 L C 2.247 179.060 176.870 -0.095 0.000 1.133 49 L CA -0.340 54.493 54.840 -0.011 0.000 0.880 49 L CB -0.043 42.009 42.059 -0.012 0.000 1.033 49 L HN 0.109 nan 8.230 nan 0.000 0.450 50 I N -0.520 119.891 120.570 -0.265 0.000 2.394 50 I HA -0.275 3.895 4.170 0.000 0.000 0.251 50 I C 2.361 178.263 176.117 -0.357 0.000 1.136 50 I CA 1.767 62.850 61.300 -0.363 0.000 1.425 50 I CB -0.688 37.025 38.000 -0.478 0.000 1.079 50 I HN 0.265 nan 8.210 nan 0.000 0.425 51 Y N 1.028 121.326 120.300 -0.004 0.000 2.114 51 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 51 Y C 2.705 178.604 175.900 -0.002 0.000 1.143 51 Y CA 1.353 59.451 58.100 -0.004 0.000 1.135 51 Y CB -0.586 37.872 38.460 -0.003 0.000 0.980 51 Y HN 0.071 nan 8.280 nan 0.000 0.499 52 E N 0.535 120.808 120.200 0.122 0.000 2.106 52 E HA -0.187 4.163 4.350 0.000 0.000 0.192 52 E C 1.996 178.612 176.600 0.028 0.000 0.984 52 E CA 1.165 57.606 56.400 0.069 0.000 0.806 52 E CB -0.142 29.594 29.700 0.060 0.000 0.750 52 E HN 0.386 nan 8.360 nan 0.000 0.458 53 E N -0.816 119.382 120.200 -0.003 0.000 2.118 53 E HA -0.133 4.218 4.350 0.000 0.000 0.195 53 E C 1.758 178.350 176.600 -0.013 0.000 0.992 53 E CA 1.850 58.240 56.400 -0.016 0.000 0.804 53 E CB -0.285 29.389 29.700 -0.042 0.000 0.741 53 E HN 0.223 nan 8.360 nan 0.000 0.458 54 T N -0.091 114.452 114.554 -0.018 0.000 2.812 54 T HA -0.017 4.333 4.350 0.000 0.000 0.264 54 T C 1.767 176.475 174.700 0.013 0.000 1.042 54 T CA 0.992 63.085 62.100 -0.013 0.000 1.140 54 T CB -0.155 68.701 68.868 -0.020 0.000 0.870 54 T HN 0.144 nan 8.240 nan 0.000 0.445 55 R N 0.630 121.150 120.500 0.033 0.000 2.096 55 R HA -0.089 4.251 4.340 0.000 0.000 0.240 55 R C 2.854 179.175 176.300 0.035 0.000 1.139 55 R CA 1.547 57.671 56.100 0.039 0.000 0.952 55 R CB -0.839 29.489 30.300 0.047 0.000 0.854 55 R HN 0.445 nan 8.270 nan 0.000 0.436 56 G N 0.233 109.051 108.800 0.029 0.000 2.418 56 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 56 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 56 G C 1.456 176.377 174.900 0.035 0.000 1.158 56 G CA 0.807 45.924 45.100 0.028 0.000 0.771 56 G HN 0.156 nan 8.290 nan 0.000 0.545 57 V N 0.552 120.484 119.914 0.030 0.000 2.358 57 V HA -0.085 4.035 4.120 0.000 0.000 0.246 57 V C 2.641 178.778 176.094 0.071 0.000 1.047 57 V CA 1.452 63.776 62.300 0.040 0.000 1.035 57 V CB -0.364 31.465 31.823 0.011 0.000 0.658 57 V HN 0.342 nan 8.190 nan 0.000 0.452 58 L N 0.655 121.909 121.223 0.053 0.000 2.017 58 L HA -0.184 4.156 4.340 0.000 0.000 0.208 58 L C 2.431 179.383 176.870 0.136 0.000 1.073 58 L CA 2.321 57.213 54.840 0.087 0.000 0.745 58 L CB -0.891 41.194 42.059 0.045 0.000 0.894 58 L HN 0.288 nan 8.230 nan 0.000 0.432 59 K N -1.004 119.447 120.400 0.086 0.000 2.015 59 K HA -0.210 4.110 4.320 0.000 0.000 0.216 59 K C 1.930 178.574 176.600 0.073 0.000 1.052 59 K CA 2.471 58.799 56.287 0.070 0.000 0.937 59 K CB -0.374 32.153 32.500 0.045 0.000 0.719 59 K HN 0.271 nan 8.250 nan 0.000 0.446 60 V N 0.971 120.930 119.914 0.075 0.000 2.282 60 V HA -0.259 3.861 4.120 0.000 0.000 0.249 60 V C 2.087 178.233 176.094 0.086 0.000 1.057 60 V CA 2.193 64.532 62.300 0.066 0.000 1.032 60 V CB -0.619 31.241 31.823 0.062 0.000 0.645 60 V HN 0.404 nan 8.190 nan 0.000 0.447 61 F N -0.062 119.887 119.950 -0.001 0.000 2.102 61 F HA -0.172 4.355 4.527 0.000 0.000 0.298 61 F C 2.096 177.895 175.800 -0.002 0.000 1.105 61 F CA 1.712 59.711 58.000 -0.002 0.000 1.239 61 F CB -0.186 38.812 39.000 -0.003 0.000 0.991 61 F HN 0.011 nan 8.300 nan 0.000 0.474 62 L N 0.151 121.450 121.223 0.126 0.000 1.994 62 L HA -0.217 4.123 4.340 0.000 0.000 0.208 62 L C 2.448 179.280 176.870 -0.062 0.000 1.071 62 L CA 1.829 56.680 54.840 0.018 0.000 0.745 62 L CB -0.861 41.256 42.059 0.097 0.000 0.892 62 L HN 0.185 nan 8.230 nan 0.000 0.431 63 E N 0.111 120.294 120.200 -0.027 0.000 2.086 63 E HA -0.276 4.074 4.350 0.000 0.000 0.205 63 E C 1.934 178.489 176.600 -0.076 0.000 1.027 63 E CA 1.806 58.184 56.400 -0.038 0.000 0.830 63 E CB -0.133 29.557 29.700 -0.017 0.000 0.751 63 E HN 0.451 nan 8.360 nan 0.000 0.456 64 N N -0.021 118.611 118.700 -0.112 0.000 2.120 64 N HA -0.121 4.619 4.740 0.000 0.000 0.188 64 N C 1.857 177.260 175.510 -0.177 0.000 1.024 64 N CA 0.919 53.887 53.050 -0.137 0.000 0.852 64 N CB -0.306 38.093 38.487 -0.148 0.000 1.003 64 N HN 0.020 nan 8.380 nan 0.000 0.424 65 V N 1.147 120.893 119.914 -0.280 0.000 2.407 65 V HA -0.062 4.059 4.120 0.000 0.000 0.245 65 V C 2.221 178.243 176.094 -0.121 0.000 1.041 65 V CA 0.900 63.047 62.300 -0.254 0.000 1.040 65 V CB -0.304 31.278 31.823 -0.402 0.000 0.671 65 V HN 0.173 nan 8.190 nan 0.000 0.455 66 I N -0.173 120.336 120.570 -0.102 0.000 2.179 66 I HA -0.249 3.921 4.170 0.000 0.000 0.242 66 I C 2.745 178.844 176.117 -0.031 0.000 1.088 66 I CA 1.708 62.980 61.300 -0.047 0.000 1.357 66 I CB -0.435 37.544 38.000 -0.034 0.000 1.051 66 I HN 0.214 nan 8.210 nan 0.000 0.409 67 R N 1.001 121.475 120.500 -0.044 0.000 2.133 67 R HA -0.272 4.069 4.340 0.000 0.000 0.245 67 R C 1.885 178.159 176.300 -0.044 0.000 1.137 67 R CA 2.591 58.666 56.100 -0.042 0.000 0.947 67 R CB -0.356 29.915 30.300 -0.050 0.000 0.865 67 R HN 0.301 nan 8.270 nan 0.000 0.437 68 D N -0.218 120.154 120.400 -0.046 0.000 2.144 68 D HA -0.096 4.544 4.640 0.000 0.000 0.199 68 D C 1.738 178.070 176.300 0.054 0.000 0.984 68 D CA 1.461 55.433 54.000 -0.046 0.000 0.834 68 D CB -0.303 40.496 40.800 -0.002 0.000 0.955 68 D HN 0.435 nan 8.370 nan 0.000 0.465 69 A N 0.452 123.335 122.820 0.105 0.000 1.877 69 A HA -0.156 4.165 4.320 0.000 0.000 0.216 69 A C 2.472 180.144 177.584 0.147 0.000 1.186 69 A CA 1.397 53.538 52.037 0.173 0.000 0.620 69 A CB -0.834 18.207 19.000 0.068 0.000 0.822 69 A HN 0.154 nan 8.150 nan 0.000 0.443 70 V N 0.071 120.023 119.914 0.063 0.000 2.594 70 V HA -0.213 3.908 4.120 0.000 0.000 0.253 70 V C 2.667 178.779 176.094 0.030 0.000 1.069 70 V CA 2.327 64.654 62.300 0.045 0.000 1.082 70 V CB -1.258 30.575 31.823 0.016 0.000 0.680 70 V HN 0.640 nan 8.190 nan 0.000 0.469 71 T N -0.948 113.590 114.554 -0.026 0.000 2.777 71 T HA -0.187 4.163 4.350 0.000 0.000 0.266 71 T C 1.742 176.394 174.700 -0.081 0.000 1.040 71 T CA 1.690 63.732 62.100 -0.096 0.000 1.141 71 T CB -0.402 68.344 68.868 -0.204 0.000 0.868 71 T HN 0.490 nan 8.240 nan 0.000 0.444 72 Y N 1.855 122.190 120.300 0.059 0.000 2.151 72 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 72 Y C 3.051 179.021 175.900 0.117 0.000 1.166 72 Y CA 1.273 59.429 58.100 0.094 0.000 1.163 72 Y CB -0.939 37.597 38.460 0.126 0.000 0.974 72 Y HN 0.190 nan 8.280 nan 0.000 0.511 73 T N -0.358 114.331 114.554 0.226 0.000 2.674 73 T HA -0.190 4.160 4.350 0.000 0.000 0.265 73 T C 1.589 176.357 174.700 0.114 0.000 1.039 73 T CA 1.692 63.880 62.100 0.148 0.000 1.150 73 T CB -0.295 68.632 68.868 0.097 0.000 0.864 73 T HN 0.414 nan 8.240 nan 0.000 0.427 74 E N 0.080 120.334 120.200 0.090 0.000 2.077 74 E HA -0.189 4.162 4.350 0.000 0.000 0.193 74 E C 2.138 178.776 176.600 0.063 0.000 0.989 74 E CA 1.157 57.592 56.400 0.058 0.000 0.800 74 E CB -0.239 29.483 29.700 0.037 0.000 0.746 74 E HN 0.586 nan 8.360 nan 0.000 0.452 75 H N 0.247 119.330 119.070 0.022 0.000 2.422 75 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 75 H C 1.595 176.948 175.328 0.042 0.000 1.098 75 H CA 1.682 57.745 56.048 0.024 0.000 1.315 75 H CB 0.079 29.856 29.762 0.025 0.000 1.382 75 H HN 0.147 nan 8.280 nan 0.000 0.523 76 A N -0.293 122.583 122.820 0.092 0.000 2.238 76 A HA 0.153 4.473 4.320 0.000 0.000 0.210 76 A C 0.838 178.425 177.584 0.006 0.000 1.179 76 A CA 0.448 52.518 52.037 0.056 0.000 0.827 76 A CB 0.052 19.132 19.000 0.133 0.000 0.856 76 A HN 0.512 nan 8.150 nan 0.000 0.488 77 K N -1.103 119.294 120.400 -0.005 0.000 3.291 77 K HA -0.151 4.169 4.320 0.000 0.000 0.290 77 K C -0.215 176.391 176.600 0.009 0.000 1.235 77 K CA 0.751 57.031 56.287 -0.011 0.000 0.848 77 K CB -1.267 31.213 32.500 -0.034 0.000 1.295 77 K HN 0.599 nan 8.250 nan 0.000 0.497 78 R N 0.529 121.046 120.500 0.028 0.000 2.596 78 R HA 0.302 4.642 4.340 0.000 0.000 0.267 78 R C 0.967 177.285 176.300 0.029 0.000 1.026 78 R CA -0.580 55.539 56.100 0.031 0.000 1.087 78 R CB 0.639 30.966 30.300 0.045 0.000 1.132 78 R HN 0.046 nan 8.270 nan 0.000 0.531 79 K N -0.019 120.396 120.400 0.024 0.000 2.355 79 K HA 0.125 4.445 4.320 0.000 0.000 0.198 79 K C -0.271 176.343 176.600 0.024 0.000 1.039 79 K CA 0.428 56.728 56.287 0.021 0.000 1.075 79 K CB 1.085 33.595 32.500 0.016 0.000 0.870 79 K HN 0.436 nan 8.250 nan 0.000 0.540 80 T N 1.726 116.296 114.554 0.027 0.000 2.770 80 T HA 0.231 4.581 4.350 0.000 0.000 0.283 80 T C -0.190 174.530 174.700 0.032 0.000 0.988 80 T CA -0.573 61.543 62.100 0.026 0.000 0.957 80 T CB 2.105 70.987 68.868 0.024 0.000 0.930 80 T HN -0.243 nan 8.240 nan 0.000 0.443 81 V N 5.262 125.193 119.914 0.028 0.000 2.450 81 V HA 0.189 4.309 4.120 0.000 0.000 0.281 81 V C 1.314 177.418 176.094 0.016 0.000 1.019 81 V CA -0.383 61.934 62.300 0.029 0.000 1.062 81 V CB -0.263 31.572 31.823 0.020 0.000 0.979 81 V HN 1.076 nan 8.190 nan 0.000 0.477 82 T N 2.551 117.115 114.554 0.017 0.000 2.899 82 T HA 0.537 4.887 4.350 0.000 0.000 0.284 82 T C 1.407 176.084 174.700 -0.039 0.000 1.004 82 T CA -0.103 61.995 62.100 -0.003 0.000 1.043 82 T CB 1.680 70.550 68.868 0.004 0.000 1.013 82 T HN 0.698 nan 8.240 nan 0.000 0.518 83 A N 1.734 124.529 122.820 -0.042 0.000 1.948 83 A HA -0.091 4.229 4.320 0.000 0.000 0.220 83 A C 2.338 179.832 177.584 -0.150 0.000 1.177 83 A CA 1.529 53.523 52.037 -0.072 0.000 0.636 83 A CB -0.877 18.140 19.000 0.028 0.000 0.815 83 A HN 0.782 nan 8.150 nan 0.000 0.449 84 M N -0.147 119.338 119.600 -0.192 0.000 2.132 84 M HA -0.098 4.382 4.480 0.000 0.000 0.263 84 M C 1.528 177.478 176.300 -0.583 0.000 1.065 84 M CA 1.344 56.367 55.300 -0.461 0.000 1.122 84 M CB -1.598 30.782 32.600 -0.367 0.000 1.365 84 M HN 0.364 nan 8.290 nan 0.000 0.411 85 D N 0.278 120.559 120.400 -0.198 0.000 2.133 85 D HA -0.151 4.489 4.640 0.000 0.000 0.192 85 D C 2.231 178.505 176.300 -0.044 0.000 1.001 85 D CA 1.313 55.300 54.000 -0.022 0.000 0.844 85 D CB -0.439 40.416 40.800 0.092 0.000 0.944 85 D HN 0.180 nan 8.370 nan 0.000 0.447 86 V N 0.655 120.513 119.914 -0.093 0.000 2.307 86 V HA -0.194 3.927 4.120 0.000 0.000 0.245 86 V C 2.722 178.749 176.094 -0.111 0.000 1.045 86 V CA 0.987 63.236 62.300 -0.084 0.000 1.024 86 V CB -0.503 31.248 31.823 -0.119 0.000 0.651 86 V HN 0.052 nan 8.190 nan 0.000 0.449 87 V N -0.787 119.006 119.914 -0.201 0.000 2.380 87 V HA -0.329 3.791 4.120 0.000 0.000 0.251 87 V C 2.133 178.135 176.094 -0.154 0.000 1.063 87 V CA 2.301 64.485 62.300 -0.192 0.000 1.055 87 V CB -0.836 30.838 31.823 -0.248 0.000 0.657 87 V HN 0.594 nan 8.190 nan 0.000 0.455 88 Y N -0.197 120.010 120.300 -0.154 0.000 2.286 88 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 88 Y C 2.531 178.384 175.900 -0.078 0.000 1.124 88 Y CA 0.591 58.531 58.100 -0.267 0.000 1.178 88 Y CB -0.379 37.597 38.460 -0.808 0.000 1.010 88 Y HN 0.223 nan 8.280 nan 0.000 0.536 89 A N 0.506 123.430 122.820 0.174 0.000 1.877 89 A HA -0.166 4.154 4.320 0.000 0.000 0.216 89 A C 2.147 179.785 177.584 0.090 0.000 1.186 89 A CA 1.440 53.611 52.037 0.223 0.000 0.620 89 A CB -1.021 18.072 19.000 0.155 0.000 0.822 89 A HN 0.453 nan 8.150 nan 0.000 0.443 90 L N -0.643 120.603 121.223 0.037 0.000 2.017 90 L HA -0.203 4.137 4.340 0.000 0.000 0.208 90 L C 2.631 179.533 176.870 0.054 0.000 1.073 90 L CA 1.984 56.838 54.840 0.024 0.000 0.745 90 L CB -0.423 41.651 42.059 0.024 0.000 0.894 90 L HN 0.475 nan 8.230 nan 0.000 0.432 91 K N 0.913 121.359 120.400 0.076 0.000 2.020 91 K HA -0.264 4.056 4.320 0.000 0.000 0.212 91 K C 2.293 178.941 176.600 0.081 0.000 1.050 91 K CA 2.144 58.483 56.287 0.088 0.000 0.929 91 K CB -0.132 32.440 32.500 0.120 0.000 0.714 91 K HN 0.307 nan 8.250 nan 0.000 0.443 92 R N 0.311 120.873 120.500 0.103 0.000 2.152 92 R HA -0.126 4.214 4.340 0.000 0.000 0.232 92 R C 1.497 177.830 176.300 0.055 0.000 1.117 92 R CA 1.560 57.715 56.100 0.091 0.000 0.981 92 R CB -0.266 30.117 30.300 0.139 0.000 0.870 92 R HN 0.355 nan 8.270 nan 0.000 0.451 93 Q N 0.469 120.295 119.800 0.043 0.000 2.415 93 Q HA 0.126 4.466 4.340 0.000 0.000 0.206 93 Q C 0.421 176.441 176.000 0.034 0.000 0.946 93 Q CA 0.414 56.229 55.803 0.020 0.000 0.951 93 Q CB 0.780 29.508 28.738 -0.017 0.000 1.026 93 Q HN 0.710 nan 8.270 nan 0.000 0.510 94 G N 2.234 111.058 108.800 0.041 0.000 2.176 94 G HA2 -0.262 3.699 3.960 0.000 0.000 0.252 94 G HA3 -0.262 3.699 3.960 0.000 0.000 0.252 94 G C 0.156 175.083 174.900 0.045 0.000 1.024 94 G CA -0.101 45.022 45.100 0.039 0.000 0.755 94 G HN 0.219 nan 8.290 nan 0.000 0.507 95 R N 0.748 121.282 120.500 0.056 0.000 2.989 95 R HA 0.216 4.556 4.340 0.000 0.000 0.340 95 R C 0.270 176.599 176.300 0.048 0.000 1.205 95 R CA -0.185 55.955 56.100 0.068 0.000 1.235 95 R CB -0.175 30.209 30.300 0.140 0.000 1.394 95 R HN 0.265 nan 8.270 nan 0.000 0.598 96 T N 2.102 116.670 114.554 0.024 0.000 2.765 96 T HA -0.077 4.273 4.350 0.000 0.000 0.275 96 T C 0.189 174.883 174.700 -0.010 0.000 1.007 96 T CA 0.512 62.626 62.100 0.023 0.000 1.175 96 T CB 0.248 69.119 68.868 0.005 0.000 0.993 96 T HN 0.115 nan 8.240 nan 0.000 0.510 97 L N 5.579 126.846 121.223 0.074 0.000 2.296 97 L HA 0.484 4.824 4.340 0.000 0.000 0.286 97 L C -1.180 175.864 176.870 0.291 0.000 1.023 97 L CA -0.740 54.174 54.840 0.123 0.000 0.812 97 L CB 0.665 42.805 42.059 0.135 0.000 1.223 97 L HN 0.459 nan 8.230 nan 0.000 0.421 98 Y N 3.656 124.017 120.300 0.101 0.000 2.334 98 Y HA 0.631 5.182 4.550 0.001 0.000 0.328 98 Y C 1.232 177.181 175.900 0.082 0.000 1.130 98 Y CA -1.032 57.113 58.100 0.074 0.000 1.163 98 Y CB 1.754 40.235 38.460 0.035 0.000 1.207 98 Y HN 0.728 nan 8.280 nan 0.000 0.471 99 G N 1.175 110.061 108.800 0.143 0.000 2.227 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.168 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.168 99 G C -0.022 174.635 174.900 -0.405 0.000 1.006 99 G CA -0.415 44.600 45.100 -0.143 0.000 0.684 99 G HN 0.496 nan 8.290 nan 0.000 0.489 100 F N 1.380 121.334 119.950 0.006 0.000 2.815 100 F HA 0.530 5.057 4.527 0.000 0.000 0.323 100 F C 1.221 176.990 175.800 -0.051 0.000 1.151 100 F CA 0.619 58.606 58.000 -0.020 0.000 1.191 100 F CB 1.471 40.459 39.000 -0.020 0.000 1.069 100 F HN 0.820 nan 8.300 nan 0.000 0.514 101 G N -0.271 108.557 108.800 0.046 0.000 2.541 101 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 101 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 101 G C -0.017 174.872 174.900 -0.017 0.000 1.286 101 G CA -0.383 44.716 45.100 -0.002 0.000 0.894 101 G HN 1.050 nan 8.290 nan 0.000 0.575 102 G N 0.000 108.788 108.800 -0.020 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.105 45.100 0.009 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925