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 2wg5_1_A DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.001 0.000 1.140 34 M CA 0.000 55.300 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.921 121.321 120.400 0.001 0.000 2.296 35 K HA -0.055 4.265 4.320 0.000 0.000 0.200 35 K C 1.545 178.146 176.600 0.001 0.000 1.048 35 K CA 1.301 57.588 56.287 0.001 0.000 0.966 35 K CB 0.185 32.685 32.500 0.000 0.000 0.754 35 K HN 0.477 nan 8.250 nan 0.000 0.466 36 Q N 0.670 120.471 119.800 0.002 0.000 2.020 36 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 36 Q C 2.191 178.193 176.000 0.003 0.000 0.982 36 Q CA 1.449 57.253 55.803 0.003 0.000 0.838 36 Q CB -0.014 28.726 28.738 0.003 0.000 0.899 36 Q HN 0.286 nan 8.270 nan 0.000 0.423 37 L N 0.416 121.641 121.223 0.003 0.000 1.990 37 L HA -0.262 4.078 4.340 0.000 0.000 0.213 37 L C 2.270 179.142 176.870 0.003 0.000 1.072 37 L CA 1.624 56.466 54.840 0.003 0.000 0.755 37 L CB -0.456 41.604 42.059 0.003 0.000 0.889 37 L HN 0.318 nan 8.230 nan 0.000 0.432 38 E N -0.233 119.968 120.200 0.002 0.000 2.160 38 E HA -0.233 4.117 4.350 0.000 0.000 0.195 38 E C 1.699 178.300 176.600 0.002 0.000 0.991 38 E CA 1.324 57.724 56.400 0.001 0.000 0.810 38 E CB -0.054 29.646 29.700 -0.000 0.000 0.742 38 E HN 0.483 nan 8.360 nan 0.000 0.466 39 D N 0.303 120.705 120.400 0.003 0.000 2.149 39 D HA -0.106 4.535 4.640 0.000 0.000 0.201 39 D C 1.758 178.063 176.300 0.007 0.000 0.972 39 D CA 0.891 54.894 54.000 0.004 0.000 0.835 39 D CB -0.043 40.760 40.800 0.005 0.000 0.966 39 D HN -0.008 nan 8.370 nan 0.000 0.476 40 K N 0.471 120.875 120.400 0.008 0.000 2.057 40 K HA -0.083 4.237 4.320 0.000 0.000 0.207 40 K C 1.914 178.521 176.600 0.011 0.000 1.049 40 K CA 0.669 56.962 56.287 0.010 0.000 0.931 40 K CB -0.093 32.413 32.500 0.009 0.000 0.714 40 K HN -0.110 nan 8.250 nan 0.000 0.440 41 V N 1.258 121.177 119.914 0.008 0.000 2.332 41 V HA -0.274 3.846 4.120 0.000 0.000 0.248 41 V C 2.203 178.301 176.094 0.008 0.000 1.055 41 V CA 2.169 64.473 62.300 0.008 0.000 1.038 41 V CB -0.449 31.376 31.823 0.004 0.000 0.651 41 V HN 0.444 nan 8.190 nan 0.000 0.450 42 E N 0.096 120.299 120.200 0.005 0.000 2.038 42 E HA -0.293 4.057 4.350 0.000 0.000 0.195 42 E C 2.248 178.856 176.600 0.013 0.000 1.000 42 E CA 1.794 58.196 56.400 0.003 0.000 0.803 42 E CB -0.069 29.631 29.700 0.001 0.000 0.750 42 E HN 0.897 nan 8.360 nan 0.000 0.448 43 E N 0.322 120.534 120.200 0.020 0.000 2.106 43 E HA -0.181 4.169 4.350 0.000 0.000 0.192 43 E C 2.168 178.795 176.600 0.045 0.000 0.984 43 E CA 0.905 57.325 56.400 0.034 0.000 0.806 43 E CB -0.400 29.319 29.700 0.031 0.000 0.750 43 E HN 0.250 nan 8.360 nan 0.000 0.458 44 L N 0.621 121.865 121.223 0.035 0.000 2.017 44 L HA -0.160 4.180 4.340 0.000 0.000 0.208 44 L C 2.690 179.586 176.870 0.044 0.000 1.073 44 L CA 1.127 55.990 54.840 0.038 0.000 0.745 44 L CB -0.427 41.648 42.059 0.026 0.000 0.894 44 L HN 0.219 nan 8.230 nan 0.000 0.432 45 L N -0.935 120.306 121.223 0.031 0.000 2.081 45 L HA -0.279 4.061 4.340 0.000 0.000 0.212 45 L C 2.841 179.736 176.870 0.043 0.000 1.080 45 L CA 1.481 56.338 54.840 0.029 0.000 0.754 45 L CB -0.519 41.542 42.059 0.004 0.000 0.893 45 L HN 0.294 nan 8.230 nan 0.000 0.433 46 S N -0.216 115.510 115.700 0.043 0.000 2.355 46 S HA -0.181 4.289 4.470 0.000 0.000 0.222 46 S C 2.017 176.720 174.600 0.172 0.000 1.031 46 S CA 1.204 59.443 58.200 0.065 0.000 0.993 46 S CB 0.005 63.260 63.200 0.092 0.000 0.859 46 S HN 0.310 nan 8.310 nan 0.000 0.453 47 K N 0.819 121.321 120.400 0.171 0.000 2.032 47 K HA -0.083 4.237 4.320 0.000 0.000 0.209 47 K C 2.035 178.721 176.600 0.144 0.000 1.048 47 K CA 1.673 58.070 56.287 0.183 0.000 0.927 47 K CB -0.321 32.243 32.500 0.106 0.000 0.712 47 K HN 0.327 nan 8.250 nan 0.000 0.441 48 N N 0.360 119.120 118.700 0.099 0.000 2.142 48 N HA -0.178 4.562 4.740 0.000 0.000 0.186 48 N C 1.614 177.161 175.510 0.062 0.000 1.023 48 N CA 1.032 54.123 53.050 0.068 0.000 0.852 48 N CB -0.450 38.069 38.487 0.053 0.000 0.998 48 N HN 0.266 nan 8.380 nan 0.000 0.424 49 Y N 1.031 121.293 120.300 -0.063 0.000 2.165 49 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 49 Y C 2.153 177.976 175.900 -0.129 0.000 1.155 49 Y CA 1.916 59.940 58.100 -0.126 0.000 1.164 49 Y CB -0.518 37.814 38.460 -0.214 0.000 0.978 49 Y HN 0.243 nan 8.280 nan 0.000 0.513 50 H N -0.454 118.611 119.070 -0.009 0.000 2.357 50 H HA -0.124 4.432 4.556 0.000 0.000 0.301 50 H C 2.226 177.480 175.328 -0.123 0.000 1.082 50 H CA 1.846 57.839 56.048 -0.092 0.000 1.342 50 H CB -0.230 29.560 29.762 0.047 0.000 1.389 50 H HN 0.310 nan 8.280 nan 0.000 0.511 51 L N 0.480 121.736 121.223 0.054 0.000 2.012 51 L HA -0.213 4.128 4.340 0.000 0.000 0.210 51 L C 2.238 179.073 176.870 -0.059 0.000 1.073 51 L CA 1.508 56.349 54.840 0.001 0.000 0.748 51 L CB -0.382 41.687 42.059 0.016 0.000 0.891 51 L HN 0.374 nan 8.230 nan 0.000 0.431 52 E N -0.140 119.999 120.200 -0.101 0.000 2.160 52 E HA -0.250 4.101 4.350 0.000 0.000 0.195 52 E C 1.853 178.353 176.600 -0.166 0.000 0.991 52 E CA 1.405 57.731 56.400 -0.124 0.000 0.810 52 E CB -0.134 29.488 29.700 -0.129 0.000 0.742 52 E HN 0.428 nan 8.360 nan 0.000 0.466 53 N N 0.333 118.879 118.700 -0.256 0.000 2.171 53 N HA -0.164 4.576 4.740 0.000 0.000 0.184 53 N C 1.698 177.140 175.510 -0.114 0.000 1.021 53 N CA 0.994 53.900 53.050 -0.240 0.000 0.854 53 N CB 0.132 38.418 38.487 -0.335 0.000 0.994 53 N HN 0.009 nan 8.380 nan 0.000 0.426 54 E N -0.168 119.984 120.200 -0.078 0.000 2.110 54 E HA -0.083 4.267 4.350 0.000 0.000 0.193 54 E C 1.701 178.277 176.600 -0.039 0.000 0.988 54 E CA 0.812 57.188 56.400 -0.041 0.000 0.804 54 E CB -0.184 29.503 29.700 -0.022 0.000 0.745 54 E HN 0.114 nan 8.360 nan 0.000 0.458 55 V N 0.785 120.672 119.914 -0.044 0.000 2.295 55 V HA -0.279 3.841 4.120 0.000 0.000 0.246 55 V C 2.367 178.439 176.094 -0.036 0.000 1.049 55 V CA 1.890 64.169 62.300 -0.035 0.000 1.024 55 V CB -0.953 30.849 31.823 -0.034 0.000 0.648 55 V HN 0.478 nan 8.190 nan 0.000 0.447 56 A N -0.055 122.735 122.820 -0.049 0.000 1.902 56 A HA -0.237 4.083 4.320 0.000 0.000 0.217 56 A C 2.344 179.909 177.584 -0.032 0.000 1.181 56 A CA 1.918 53.930 52.037 -0.042 0.000 0.623 56 A CB -0.492 18.475 19.000 -0.055 0.000 0.818 56 A HN 0.528 nan 8.150 nan 0.000 0.443 57 R N -0.623 119.857 120.500 -0.034 0.000 2.096 57 R HA 0.028 4.369 4.340 0.000 0.000 0.235 57 R C 1.790 178.079 176.300 -0.017 0.000 1.127 57 R CA 1.374 57.460 56.100 -0.023 0.000 0.968 57 R CB -0.360 29.927 30.300 -0.022 0.000 0.861 57 R HN 0.496 nan 8.270 nan 0.000 0.440 58 L N -0.269 120.943 121.223 -0.018 0.000 2.446 58 L HA 0.050 4.390 4.340 0.000 0.000 0.219 58 L C 1.998 178.861 176.870 -0.013 0.000 1.116 58 L CA 0.594 55.426 54.840 -0.014 0.000 0.844 58 L CB -0.039 42.012 42.059 -0.014 0.000 0.970 58 L HN 0.093 nan 8.230 nan 0.000 0.457 59 R N -0.021 120.470 120.500 -0.015 0.000 2.300 59 R HA 0.076 4.416 4.340 0.000 0.000 0.199 59 R C 0.844 177.137 176.300 -0.012 0.000 0.920 59 R CA 0.014 56.106 56.100 -0.013 0.000 1.046 59 R CB 0.231 30.522 30.300 -0.014 0.000 0.984 59 R HN 0.281 nan 8.270 nan 0.000 0.493 60 S N 2.199 117.892 115.700 -0.012 0.000 2.533 60 S HA 0.201 4.671 4.470 0.000 0.000 0.282 60 S C -2.246 172.349 174.600 -0.009 0.000 1.304 60 S CA -1.351 56.843 58.200 -0.010 0.000 1.063 60 S CB 0.621 63.815 63.200 -0.009 0.000 0.881 60 S HN -0.069 nan 8.310 nan 0.000 0.493 61 P HA 0.311 nan 4.420 nan 0.000 0.269 61 P C -2.027 175.268 177.300 -0.010 0.000 1.209 61 P CA -1.052 62.042 63.100 -0.011 0.000 0.776 61 P CB -0.314 31.379 31.700 -0.013 0.000 0.876 62 P HA 0.302 nan 4.420 nan 0.000 0.279 62 P C -0.958 176.335 177.300 -0.012 0.000 1.276 62 P CA -0.300 62.794 63.100 -0.009 0.000 0.801 62 P CB 0.918 32.612 31.700 -0.009 0.000 1.127 63 L N 0.288 121.506 121.223 -0.009 0.000 2.325 63 L HA 0.426 4.767 4.340 0.000 0.000 0.278 63 L C 0.259 177.122 176.870 -0.012 0.000 1.023 63 L CA -1.274 53.559 54.840 -0.012 0.000 0.811 63 L CB 1.375 43.431 42.059 -0.006 0.000 1.249 63 L HN 0.243 nan 8.230 nan 0.000 0.431 64 L N 2.773 123.985 121.223 -0.019 0.000 2.312 64 L HA 0.443 4.783 4.340 0.000 0.000 0.281 64 L C -0.334 176.533 176.870 -0.004 0.000 1.070 64 L CA -0.045 54.787 54.840 -0.013 0.000 0.805 64 L CB 1.637 43.679 42.059 -0.028 0.000 1.174 64 L HN 0.240 nan 8.230 nan 0.000 0.434 65 V N 5.087 125.005 119.914 0.006 0.000 2.546 65 V HA 0.817 4.937 4.120 0.000 0.000 0.284 65 V C 0.710 176.818 176.094 0.023 0.000 1.050 65 V CA 0.255 62.562 62.300 0.013 0.000 0.981 65 V CB 0.674 32.505 31.823 0.013 0.000 0.990 65 V HN 0.993 nan 8.190 nan 0.000 0.474 66 G N 2.891 111.707 108.800 0.027 0.000 2.921 66 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 66 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 66 G C -1.706 173.213 174.900 0.032 0.000 1.370 66 G CA -0.555 44.569 45.100 0.040 0.000 0.847 66 G HN 0.540 nan 8.290 nan 0.000 0.532 67 V N 0.080 120.015 119.914 0.036 0.000 2.638 67 V HA 0.407 4.527 4.120 0.000 0.000 0.306 67 V C 0.110 176.222 176.094 0.030 0.000 1.052 67 V CA -0.725 61.591 62.300 0.028 0.000 0.885 67 V CB 1.746 33.582 31.823 0.022 0.000 0.999 67 V HN 0.605 nan 8.190 nan 0.000 0.424 68 V N 3.475 123.404 119.914 0.025 0.000 2.599 68 V HA 0.060 4.181 4.120 0.000 0.000 0.300 68 V C 1.355 177.461 176.094 0.020 0.000 1.034 68 V CA 1.272 63.586 62.300 0.024 0.000 1.115 68 V CB 1.227 33.061 31.823 0.020 0.000 0.934 68 V HN 1.095 nan 8.190 nan 0.000 0.485 69 S N 2.512 118.225 115.700 0.021 0.000 2.444 69 S HA 0.104 4.574 4.470 0.000 0.000 0.223 69 S C 0.377 174.983 174.600 0.011 0.000 1.054 69 S CA 0.672 58.880 58.200 0.014 0.000 0.947 69 S CB 0.133 63.340 63.200 0.012 0.000 0.850 69 S HN 1.032 nan 8.310 nan 0.000 0.527 70 D N -0.231 120.177 120.400 0.013 0.000 2.683 70 D HA 0.213 4.853 4.640 0.000 0.000 0.246 70 D C -1.342 174.965 176.300 0.012 0.000 1.238 70 D CA -0.608 53.398 54.000 0.010 0.000 0.759 70 D CB 0.589 41.393 40.800 0.006 0.000 1.349 70 D HN 0.154 nan 8.370 nan 0.000 0.426 71 I N 1.012 121.588 120.570 0.010 0.000 2.412 71 I HA 0.384 4.554 4.170 0.000 0.000 0.296 71 I C 0.275 176.396 176.117 0.008 0.000 0.987 71 I CA -0.727 60.579 61.300 0.010 0.000 1.180 71 I CB 1.507 39.513 38.000 0.009 0.000 1.340 71 I HN 0.366 nan 8.210 nan 0.000 0.455 72 L N 4.006 125.234 121.223 0.008 0.000 2.360 72 L HA 0.344 4.684 4.340 0.000 0.000 0.271 72 L C 1.416 178.289 176.870 0.005 0.000 1.057 72 L CA -0.524 54.320 54.840 0.007 0.000 0.803 72 L CB 1.078 43.142 42.059 0.008 0.000 1.207 72 L HN 0.540 nan 8.230 nan 0.000 0.445 73 E N 0.809 121.011 120.200 0.004 0.000 2.273 73 E HA -0.249 4.101 4.350 0.000 0.000 0.198 73 E C 0.971 177.572 176.600 0.003 0.000 1.002 73 E CA 1.572 57.973 56.400 0.003 0.000 0.828 73 E CB 0.120 29.822 29.700 0.002 0.000 0.747 73 E HN 0.696 nan 8.360 nan 0.000 0.491 74 D N -2.103 118.299 120.400 0.003 0.000 2.340 74 D HA 0.080 4.720 4.640 0.000 0.000 0.217 74 D C 1.143 177.444 176.300 0.001 0.000 1.081 74 D CA 0.641 54.642 54.000 0.002 0.000 0.842 74 D CB 0.224 41.025 40.800 0.002 0.000 0.934 74 D HN 0.197 nan 8.370 nan 0.000 0.511 75 G N 0.576 109.377 108.800 0.002 0.000 2.176 75 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 75 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 75 G C 0.265 175.166 174.900 0.002 0.000 0.979 75 G CA -0.078 45.023 45.100 0.001 0.000 0.641 75 G HN 0.461 nan 8.290 nan 0.000 0.530 76 R N -0.595 119.908 120.500 0.005 0.000 2.528 76 R HA 0.643 4.983 4.340 0.000 0.000 0.271 76 R C -0.093 176.215 176.300 0.014 0.000 1.056 76 R CA -0.441 55.664 56.100 0.009 0.000 1.117 76 R CB 1.610 31.918 30.300 0.013 0.000 1.085 76 R HN 0.102 nan 8.270 nan 0.000 0.530 77 V N 2.036 121.962 119.914 0.020 0.000 2.680 77 V HA 0.298 4.418 4.120 0.000 0.000 0.309 77 V C -0.382 175.735 176.094 0.038 0.000 1.052 77 V CA -0.929 61.386 62.300 0.024 0.000 0.908 77 V CB 2.126 33.962 31.823 0.022 0.000 1.001 77 V HN 0.425 nan 8.190 nan 0.000 0.431 78 V N 4.917 124.852 119.914 0.035 0.000 2.383 78 V HA 0.429 4.549 4.120 0.000 0.000 0.275 78 V C -0.067 176.057 176.094 0.050 0.000 1.036 78 V CA -0.323 62.003 62.300 0.044 0.000 0.889 78 V CB 1.488 33.325 31.823 0.024 0.000 0.985 78 V HN 0.613 nan 8.190 nan 0.000 0.459 79 V N 4.958 124.922 119.914 0.083 0.000 2.581 79 V HA 0.432 4.552 4.120 0.000 0.000 0.303 79 V C 0.072 176.228 176.094 0.103 0.000 1.041 79 V CA -1.027 61.326 62.300 0.088 0.000 0.907 79 V CB 1.994 33.876 31.823 0.098 0.000 0.994 79 V HN 0.823 nan 8.190 nan 0.000 0.442 80 K N 3.169 123.612 120.400 0.071 0.000 2.264 80 K HA 0.394 4.714 4.320 0.000 0.000 0.277 80 K C 0.360 177.016 176.600 0.093 0.000 1.067 80 K CA -0.185 56.140 56.287 0.063 0.000 0.900 80 K CB 0.823 33.340 32.500 0.028 0.000 1.124 80 K HN 0.897 nan 8.250 nan 0.000 0.469 81 S N 2.228 118.021 115.700 0.154 0.000 2.592 81 S HA 0.003 4.473 4.470 0.000 0.000 0.271 81 S C 1.197 175.853 174.600 0.094 0.000 1.326 81 S CA -0.126 58.164 58.200 0.149 0.000 1.024 81 S CB 1.512 64.859 63.200 0.245 0.000 0.921 81 S HN 0.670 nan 8.310 nan 0.000 0.527 82 S N 0.805 116.545 115.700 0.066 0.000 2.474 82 S HA -0.129 4.341 4.470 0.000 0.000 0.235 82 S C 1.770 176.400 174.600 0.051 0.000 0.997 82 S CA 1.020 59.247 58.200 0.046 0.000 0.949 82 S CB -1.519 61.700 63.200 0.032 0.000 0.766 82 S HN 1.063 nan 8.310 nan 0.000 0.517 83 T N -2.477 112.121 114.554 0.073 0.000 3.051 83 T HA 0.410 4.760 4.350 0.000 0.000 0.269 83 T C 1.614 176.358 174.700 0.073 0.000 1.127 83 T CA 1.214 63.361 62.100 0.077 0.000 1.107 83 T CB -0.451 68.477 68.868 0.100 0.000 0.898 83 T HN 0.986 nan 8.240 nan 0.000 0.517 84 G N 1.300 110.141 108.800 0.069 0.000 2.981 84 G HA2 -0.081 3.879 3.960 0.000 0.000 0.199 84 G HA3 -0.081 3.879 3.960 0.000 0.000 0.199 84 G C -2.416 172.483 174.900 -0.001 0.000 1.586 84 G CA -0.358 44.761 45.100 0.031 0.000 1.162 84 G HN 0.632 nan 8.290 nan 0.000 0.538 85 P HA 0.470 nan 4.420 nan 0.000 0.274 85 P C -0.479 176.661 177.300 -0.267 0.000 1.256 85 P CA 0.039 63.007 63.100 -0.219 0.000 0.795 85 P CB 0.543 31.987 31.700 -0.427 0.000 1.038 86 K N 0.671 120.830 120.400 -0.402 0.000 2.164 86 K HA 0.586 4.907 4.320 0.000 0.000 0.258 86 K C -0.793 175.492 176.600 -0.526 0.000 0.951 86 K CA -0.303 55.821 56.287 -0.271 0.000 0.844 86 K CB 0.897 33.310 32.500 -0.144 0.000 1.099 86 K HN 0.341 nan 8.250 nan 0.000 0.435 87 F N 0.171 120.120 119.950 -0.002 0.000 2.588 87 F HA 0.327 4.853 4.527 -0.000 0.000 0.314 87 F C -0.253 175.545 175.800 -0.003 0.000 1.069 87 F CA -1.190 56.808 58.000 -0.003 0.000 0.931 87 F CB 1.563 40.561 39.000 -0.003 0.000 1.260 87 F HN 0.030 nan 8.300 nan 0.000 0.465 88 V N 3.436 123.466 119.914 0.194 0.000 2.383 88 V HA 0.625 4.745 4.120 0.000 0.000 0.275 88 V C -0.368 175.791 176.094 0.109 0.000 1.036 88 V CA -0.599 61.768 62.300 0.112 0.000 0.889 88 V CB 1.031 32.894 31.823 0.068 0.000 0.985 88 V HN 0.622 nan 8.190 nan 0.000 0.459 89 V N 2.272 122.228 119.914 0.070 0.000 3.102 89 V HA 0.725 4.845 4.120 0.000 0.000 0.312 89 V C -0.383 175.718 176.094 0.012 0.000 1.135 89 V CA -1.024 61.295 62.300 0.033 0.000 1.022 89 V CB 2.344 34.180 31.823 0.021 0.000 1.056 89 V HN 0.638 nan 8.190 nan 0.000 0.436 90 N N 1.324 120.019 118.700 -0.007 0.000 2.434 90 N HA 0.626 5.367 4.740 0.000 0.000 0.266 90 N C -0.161 175.336 175.510 -0.022 0.000 1.223 90 N CA 0.256 53.296 53.050 -0.017 0.000 0.972 90 N CB 1.534 40.004 38.487 -0.028 0.000 1.207 90 N HN 1.113 nan 8.380 nan 0.000 0.525 91 T N -3.195 111.342 114.554 -0.029 0.000 2.863 91 T HA 0.335 4.685 4.350 0.000 0.000 0.285 91 T C 0.173 174.838 174.700 -0.059 0.000 1.009 91 T CA -0.902 61.179 62.100 -0.031 0.000 0.989 91 T CB 1.398 70.255 68.868 -0.018 0.000 1.004 91 T HN 0.315 nan 8.240 nan 0.000 0.455 92 S N 1.547 117.206 115.700 -0.067 0.000 2.558 92 S HA -0.047 4.423 4.470 0.000 0.000 0.291 92 S C 1.670 176.176 174.600 -0.157 0.000 1.306 92 S CA 0.277 58.398 58.200 -0.133 0.000 1.056 92 S CB 0.289 63.439 63.200 -0.084 0.000 0.836 92 S HN 0.942 nan 8.310 nan 0.000 0.504 93 Q N 3.272 122.899 119.800 -0.287 0.000 2.291 93 Q HA -0.147 4.194 4.340 0.000 0.000 0.206 93 Q C 0.389 176.316 176.000 -0.121 0.000 0.976 93 Q CA 1.632 57.295 55.803 -0.232 0.000 0.875 93 Q CB -0.434 28.131 28.738 -0.289 0.000 0.927 93 Q HN 0.923 nan 8.270 nan 0.000 0.450 94 Y N 0.637 120.937 120.300 -0.001 0.000 2.471 94 Y HA 0.282 4.832 4.550 0.000 0.000 0.286 94 Y C 0.536 176.436 175.900 0.000 0.000 1.188 94 Y CA -0.934 57.166 58.100 -0.000 0.000 1.286 94 Y CB 0.211 38.671 38.460 -0.001 0.000 1.072 94 Y HN 0.099 nan 8.280 nan 0.000 0.517 95 I N 1.400 122.032 120.570 0.103 0.000 2.342 95 I HA 0.036 4.206 4.170 0.000 0.000 0.291 95 I C 0.237 176.385 176.117 0.051 0.000 1.010 95 I CA -0.650 60.691 61.300 0.068 0.000 1.308 95 I CB 0.891 38.911 38.000 0.034 0.000 1.400 95 I HN 0.089 nan 8.210 nan 0.000 0.488 96 N N 4.653 123.381 118.700 0.046 0.000 2.406 96 N HA -0.059 4.682 4.740 0.000 0.000 0.274 96 N C 0.972 176.496 175.510 0.024 0.000 1.249 96 N CA 0.406 53.476 53.050 0.033 0.000 0.951 96 N CB 0.560 39.064 38.487 0.028 0.000 1.241 96 N HN 0.357 nan 8.380 nan 0.000 0.485 97 E N 2.149 122.361 120.200 0.020 0.000 2.333 97 E HA -0.187 4.163 4.350 0.000 0.000 0.198 97 E C 1.918 178.526 176.600 0.013 0.000 1.007 97 E CA 1.364 57.773 56.400 0.014 0.000 0.845 97 E CB -0.693 29.014 29.700 0.011 0.000 0.766 97 E HN 0.877 nan 8.360 nan 0.000 0.507 98 E N 0.923 121.131 120.200 0.013 0.000 2.118 98 E HA -0.281 4.069 4.350 0.000 0.000 0.195 98 E C 1.763 178.370 176.600 0.012 0.000 0.992 98 E CA 1.635 58.042 56.400 0.012 0.000 0.804 98 E CB -0.698 29.009 29.700 0.011 0.000 0.741 98 E HN 0.680 nan 8.360 nan 0.000 0.458 99 E N -0.794 119.415 120.200 0.014 0.000 2.274 99 E HA 0.100 4.450 4.350 0.000 0.000 0.194 99 E C 0.368 176.976 176.600 0.013 0.000 0.996 99 E CA -0.100 56.309 56.400 0.014 0.000 0.840 99 E CB -0.041 29.668 29.700 0.016 0.000 0.772 99 E HN 0.445 nan 8.360 nan 0.000 0.491 100 L N 3.093 124.324 121.223 0.013 0.000 2.363 100 L HA 0.167 4.508 4.340 0.000 0.000 0.286 100 L C 0.116 176.993 176.870 0.011 0.000 1.106 100 L CA 0.075 54.923 54.840 0.013 0.000 0.859 100 L CB -0.113 41.953 42.059 0.012 0.000 1.223 100 L HN 0.034 nan 8.230 nan 0.000 0.446 101 K N 3.345 123.752 120.400 0.011 0.000 2.536 101 K HA 0.634 4.954 4.320 0.000 0.000 0.269 101 K C -3.036 173.570 176.600 0.011 0.000 0.965 101 K CA -2.222 54.071 56.287 0.010 0.000 0.860 101 K CB 1.577 34.083 32.500 0.009 0.000 1.423 101 K HN -0.060 nan 8.250 nan 0.000 0.438 102 P HA -0.065 nan 4.420 nan 0.000 0.263 102 P C 0.687 177.993 177.300 0.010 0.000 1.175 102 P CA 1.984 65.090 63.100 0.010 0.000 0.761 102 P CB 0.289 31.994 31.700 0.008 0.000 0.794 103 G N 1.775 110.582 108.800 0.011 0.000 2.284 103 G HA2 -0.246 3.714 3.960 0.000 0.000 0.247 103 G HA3 -0.246 3.714 3.960 0.000 0.000 0.247 103 G C 0.475 175.382 174.900 0.012 0.000 1.012 103 G CA 0.038 45.144 45.100 0.010 0.000 0.618 103 G HN 0.871 nan 8.290 nan 0.000 0.521 104 A N 0.632 123.459 122.820 0.012 0.000 2.520 104 A HA 0.553 4.874 4.320 0.000 0.000 0.245 104 A C 0.770 178.363 177.584 0.015 0.000 1.072 104 A CA 0.981 53.026 52.037 0.013 0.000 0.761 104 A CB 0.094 19.102 19.000 0.013 0.000 1.004 104 A HN 0.829 nan 8.150 nan 0.000 0.499 105 R N 1.810 122.319 120.500 0.014 0.000 2.340 105 R HA 0.471 4.811 4.340 0.000 0.000 0.300 105 R C -0.455 175.854 176.300 0.015 0.000 1.069 105 R CA -0.110 55.999 56.100 0.015 0.000 0.984 105 R CB 0.485 30.793 30.300 0.013 0.000 1.003 105 R HN 0.744 nan 8.270 nan 0.000 0.459 106 V N 0.585 120.509 119.914 0.017 0.000 3.040 106 V HA 0.907 5.027 4.120 0.000 0.000 0.312 106 V C -0.809 175.293 176.094 0.012 0.000 1.115 106 V CA -1.137 61.172 62.300 0.015 0.000 0.998 106 V CB 1.854 33.687 31.823 0.017 0.000 1.042 106 V HN 0.864 nan 8.190 nan 0.000 0.433 107 A N 3.534 126.360 122.820 0.009 0.000 2.331 107 A HA 0.906 5.226 4.320 0.000 0.000 0.320 107 A C -0.818 176.764 177.584 -0.003 0.000 1.138 107 A CA -0.683 51.356 52.037 0.004 0.000 0.790 107 A CB 0.979 19.982 19.000 0.006 0.000 1.206 107 A HN 0.955 nan 8.150 nan 0.000 0.470 108 L N 2.448 123.662 121.223 -0.015 0.000 2.346 108 L HA 0.409 4.749 4.340 0.000 0.000 0.276 108 L C 0.430 177.275 176.870 -0.041 0.000 1.006 108 L CA -1.041 53.780 54.840 -0.032 0.000 0.817 108 L CB 1.625 43.654 42.059 -0.050 0.000 1.272 108 L HN 0.822 nan 8.230 nan 0.000 0.421 109 N N 2.377 121.050 118.700 -0.045 0.000 2.412 109 N HA -0.108 4.632 4.740 0.000 0.000 0.258 109 N C 0.645 176.113 175.510 -0.070 0.000 1.236 109 N CA 0.511 53.533 53.050 -0.048 0.000 0.882 109 N CB 1.238 39.697 38.487 -0.047 0.000 1.066 109 N HN 0.768 nan 8.380 nan 0.000 0.465 110 Q N 2.213 121.978 119.800 -0.059 0.000 2.167 110 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 110 Q C 0.789 176.736 176.000 -0.089 0.000 0.970 110 Q CA 1.135 56.897 55.803 -0.069 0.000 0.855 110 Q CB 0.290 29.001 28.738 -0.045 0.000 0.911 110 Q HN 0.629 nan 8.270 nan 0.000 0.438 111 Q N -0.671 119.083 119.800 -0.077 0.000 2.134 111 Q HA -0.033 4.307 4.340 0.000 0.000 0.195 111 Q C 2.104 178.043 176.000 -0.101 0.000 0.958 111 Q CA 1.895 57.651 55.803 -0.078 0.000 0.840 111 Q CB -0.161 28.546 28.738 -0.052 0.000 0.918 111 Q HN 0.525 nan 8.270 nan 0.000 0.467 112 T N -2.122 112.375 114.554 -0.094 0.000 3.065 112 T HA 0.195 4.546 4.350 0.000 0.000 0.252 112 T C 1.149 175.768 174.700 -0.136 0.000 1.099 112 T CA 0.036 62.078 62.100 -0.097 0.000 1.063 112 T CB 0.048 68.876 68.868 -0.067 0.000 0.948 112 T HN 0.258 nan 8.240 nan 0.000 0.506 113 L N -0.611 120.516 121.223 -0.161 0.000 4.625 113 L HA -0.201 4.139 4.340 0.000 0.000 0.428 113 L C 0.916 177.724 176.870 -0.104 0.000 1.129 113 L CA 0.053 54.781 54.840 -0.186 0.000 0.978 113 L CB -2.673 39.165 42.059 -0.368 0.000 2.043 113 L HN 0.578 nan 8.230 nan 0.000 0.847 114 A N 0.518 123.293 122.820 -0.075 0.000 2.498 114 A HA 0.457 4.777 4.320 0.000 0.000 0.239 114 A C 0.471 178.032 177.584 -0.038 0.000 1.068 114 A CA -0.138 51.869 52.037 -0.049 0.000 0.766 114 A CB 0.121 19.091 19.000 -0.050 0.000 1.003 114 A HN 0.279 nan 8.150 nan 0.000 0.497 115 I N 3.185 123.741 120.570 -0.024 0.000 2.505 115 I HA 0.024 4.194 4.170 0.000 0.000 0.287 115 I C 0.888 176.999 176.117 -0.009 0.000 1.104 115 I CA -0.010 61.284 61.300 -0.011 0.000 1.387 115 I CB 0.663 38.662 38.000 -0.001 0.000 1.404 115 I HN 0.459 nan 8.210 nan 0.000 0.528 116 V N 5.705 125.618 119.914 -0.001 0.000 2.788 116 V HA 0.088 4.208 4.120 0.000 0.000 0.241 116 V C 0.522 176.636 176.094 0.032 0.000 1.083 116 V CA 0.814 63.123 62.300 0.014 0.000 1.103 116 V CB -0.149 31.681 31.823 0.011 0.000 0.800 116 V HN 0.764 nan 8.190 nan 0.000 0.476 117 N N -1.095 117.620 118.700 0.024 0.000 2.229 117 N HA 0.553 5.294 4.740 0.000 0.000 0.298 117 N C -1.352 174.171 175.510 0.021 0.000 1.114 117 N CA -0.509 52.557 53.050 0.027 0.000 0.776 117 N CB 3.018 41.519 38.487 0.022 0.000 1.501 117 N HN -0.091 nan 8.380 nan 0.000 0.474 118 V N 2.433 122.361 119.914 0.022 0.000 2.407 118 V HA 0.352 4.472 4.120 0.000 0.000 0.278 118 V C -0.033 176.070 176.094 0.016 0.000 1.037 118 V CA -0.515 61.796 62.300 0.018 0.000 0.900 118 V CB 0.777 32.611 31.823 0.019 0.000 0.983 118 V HN 0.455 nan 8.190 nan 0.000 0.459 119 L N 6.821 128.052 121.223 0.014 0.000 2.334 119 L HA 0.528 4.868 4.340 0.000 0.000 0.275 119 L C -1.551 175.326 176.870 0.011 0.000 1.036 119 L CA -1.737 53.110 54.840 0.012 0.000 0.807 119 L CB 1.447 43.513 42.059 0.011 0.000 1.231 119 L HN 0.487 nan 8.230 nan 0.000 0.438 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.008 0.000 0.800 120 P CB 0.000 31.704 31.700 0.007 0.000 0.726