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 3knj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.623 32.600 0.037 0.000 1.302 2 R N 0.203 120.760 120.500 0.095 0.000 2.543 2 R HA 0.653 4.993 4.340 0.000 0.000 0.268 2 R C 0.354 176.569 176.300 -0.142 0.000 1.067 2 R CA -0.774 55.294 56.100 -0.054 0.000 1.142 2 R CB 1.840 32.059 30.300 -0.136 0.000 1.110 2 R HN 0.316 nan 8.270 nan 0.000 0.549 3 R N 1.059 121.384 120.500 -0.293 0.000 2.490 3 R HA 0.257 4.597 4.340 0.000 0.000 0.278 3 R C -1.155 174.850 176.300 -0.492 0.000 1.069 3 R CA 0.088 56.053 56.100 -0.224 0.000 1.080 3 R CB 0.577 30.801 30.300 -0.127 0.000 1.030 3 R HN 0.487 nan 8.270 nan 0.000 0.491 4 Y N 0.093 120.381 120.300 -0.020 0.000 2.625 4 Y HA 0.282 4.832 4.550 0.000 0.000 0.338 4 Y C -0.707 175.158 175.900 -0.058 0.000 1.123 4 Y CA -0.919 57.166 58.100 -0.025 0.000 1.046 4 Y CB 2.353 40.791 38.460 -0.036 0.000 1.299 4 Y HN 0.476 nan 8.280 nan 0.000 0.464 5 E N 1.463 121.761 120.200 0.163 0.000 2.185 5 E HA 0.493 4.843 4.350 0.000 0.000 0.261 5 E C -1.542 175.072 176.600 0.024 0.000 0.879 5 E CA -0.742 55.675 56.400 0.027 0.000 0.756 5 E CB 2.471 32.314 29.700 0.239 0.000 1.152 5 E HN 0.247 nan 8.360 nan 0.000 0.416 6 V N 3.786 123.624 119.914 -0.127 0.000 2.318 6 V HA 0.177 4.297 4.120 0.000 0.000 0.271 6 V C -0.024 176.104 176.094 0.057 0.000 1.030 6 V CA -0.637 61.654 62.300 -0.015 0.000 0.844 6 V CB 0.320 32.146 31.823 0.006 0.000 1.015 6 V HN 0.596 nan 8.190 nan 0.000 0.460 7 N N 5.148 123.927 118.700 0.132 0.000 2.518 7 N HA 0.730 5.470 4.740 0.000 0.000 0.283 7 N C -0.959 174.597 175.510 0.077 0.000 1.119 7 N CA -0.557 52.602 53.050 0.182 0.000 0.983 7 N CB 1.650 40.240 38.487 0.171 0.000 1.139 7 N HN 0.521 nan 8.380 nan 0.000 0.465 8 I N 1.655 122.243 120.570 0.029 0.000 2.627 8 I HA 0.222 4.392 4.170 0.000 0.000 0.288 8 I C -1.131 174.865 176.117 -0.201 0.000 1.202 8 I CA -0.806 60.478 61.300 -0.026 0.000 1.050 8 I CB 2.028 40.092 38.000 0.107 0.000 1.264 8 I HN 0.149 nan 8.210 nan 0.000 0.429 9 V N 6.798 126.543 119.914 -0.281 0.000 2.555 9 V HA 0.659 4.779 4.120 0.000 0.000 0.302 9 V C -0.573 175.455 176.094 -0.111 0.000 1.038 9 V CA -0.589 61.457 62.300 -0.423 0.000 0.887 9 V CB 1.916 33.383 31.823 -0.593 0.000 0.991 9 V HN 0.416 nan 8.190 nan 0.000 0.434 10 L N 2.196 123.432 121.223 0.022 0.000 2.466 10 L HA 0.506 4.846 4.340 0.000 0.000 0.258 10 L C 0.127 177.060 176.870 0.106 0.000 0.973 10 L CA -0.705 54.178 54.840 0.072 0.000 0.826 10 L CB 1.331 43.449 42.059 0.098 0.000 1.372 10 L HN 0.516 nan 8.230 nan 0.000 0.409 11 N N 3.859 122.595 118.700 0.060 0.000 1.819 11 N HA -0.123 4.617 4.740 0.000 0.000 0.306 11 N C -1.447 174.110 175.510 0.078 0.000 1.336 11 N CA -0.055 53.027 53.050 0.053 0.000 0.875 11 N CB 0.730 39.232 38.487 0.025 0.000 1.195 11 N HN 0.498 nan 8.380 nan 0.000 0.493 12 P HA -0.137 nan 4.420 nan 0.000 0.218 12 P C -0.187 177.164 177.300 0.085 0.000 1.148 12 P CA 1.049 64.240 63.100 0.151 0.000 0.822 12 P CB 0.261 32.044 31.700 0.140 0.000 0.784 13 N N 0.814 119.543 118.700 0.048 0.000 2.521 13 N HA 0.336 5.076 4.740 0.000 0.000 0.236 13 N C -0.168 175.340 175.510 -0.002 0.000 1.067 13 N CA 0.168 53.232 53.050 0.023 0.000 0.939 13 N CB 0.567 39.067 38.487 0.022 0.000 1.201 13 N HN 0.177 nan 8.380 nan 0.000 0.511 14 L N 0.730 121.937 121.223 -0.026 0.000 2.600 14 L HA 0.345 4.685 4.340 0.000 0.000 0.257 14 L C -0.880 175.954 176.870 -0.059 0.000 1.048 14 L CA -1.148 53.661 54.840 -0.051 0.000 0.869 14 L CB 2.156 44.159 42.059 -0.092 0.000 1.482 14 L HN 0.323 nan 8.230 nan 0.000 0.408 15 D N -0.650 119.717 120.400 -0.055 0.000 2.277 15 D HA 0.176 4.816 4.640 0.000 0.000 0.250 15 D C 0.374 176.634 176.300 -0.067 0.000 1.032 15 D CA -0.669 53.303 54.000 -0.046 0.000 0.947 15 D CB 0.759 41.541 40.800 -0.029 0.000 1.159 15 D HN 0.385 nan 8.370 nan 0.000 0.460 16 Q N 0.885 120.654 119.800 -0.053 0.000 2.364 16 Q HA -0.083 4.257 4.340 0.000 0.000 0.209 16 Q C 1.270 177.244 176.000 -0.045 0.000 0.977 16 Q CA 0.878 56.647 55.803 -0.056 0.000 0.885 16 Q CB -0.728 27.994 28.738 -0.027 0.000 0.941 16 Q HN 0.447 nan 8.270 nan 0.000 0.464 17 S N 1.395 117.074 115.700 -0.035 0.000 2.348 17 S HA -0.088 4.382 4.470 0.000 0.000 0.219 17 S C 1.993 176.575 174.600 -0.030 0.000 1.033 17 S CA 0.839 59.024 58.200 -0.025 0.000 0.974 17 S CB -0.051 63.139 63.200 -0.017 0.000 0.868 17 S HN 0.414 nan 8.310 nan 0.000 0.459 18 Q N 0.917 120.695 119.800 -0.036 0.000 2.050 18 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 18 Q C 2.274 178.244 176.000 -0.049 0.000 0.980 18 Q CA 1.259 57.040 55.803 -0.036 0.000 0.840 18 Q CB -0.422 28.294 28.738 -0.036 0.000 0.898 18 Q HN 0.465 nan 8.270 nan 0.000 0.424 19 L N 0.018 121.190 121.223 -0.084 0.000 2.261 19 L HA -0.128 4.212 4.340 0.000 0.000 0.216 19 L C 2.009 178.835 176.870 -0.072 0.000 1.114 19 L CA 1.274 56.040 54.840 -0.125 0.000 0.777 19 L CB -0.185 41.719 42.059 -0.260 0.000 0.910 19 L HN 0.154 nan 8.230 nan 0.000 0.440 20 A N -0.543 122.251 122.820 -0.044 0.000 1.975 20 A HA -0.001 4.319 4.320 0.000 0.000 0.215 20 A C 2.086 179.669 177.584 -0.002 0.000 1.170 20 A CA 0.854 52.884 52.037 -0.011 0.000 0.656 20 A CB -0.437 18.559 19.000 -0.007 0.000 0.821 20 A HN 0.403 nan 8.150 nan 0.000 0.449 21 L N -0.319 120.897 121.223 -0.011 0.000 2.156 21 L HA -0.073 4.267 4.340 0.000 0.000 0.208 21 L C 2.434 179.303 176.870 -0.002 0.000 1.095 21 L CA 1.333 56.169 54.840 -0.006 0.000 0.770 21 L CB -0.938 41.115 42.059 -0.010 0.000 0.914 21 L HN 0.411 nan 8.230 nan 0.000 0.439 22 E N 0.478 120.676 120.200 -0.003 0.000 2.028 22 E HA -0.165 4.185 4.350 0.000 0.000 0.190 22 E C 2.084 178.700 176.600 0.027 0.000 0.984 22 E CA 0.773 57.178 56.400 0.008 0.000 0.800 22 E CB 0.031 29.734 29.700 0.006 0.000 0.758 22 E HN 0.348 nan 8.360 nan 0.000 0.448 23 K N 0.778 121.203 120.400 0.042 0.000 2.218 23 K HA -0.213 4.107 4.320 0.000 0.000 0.205 23 K C 2.079 178.706 176.600 0.046 0.000 1.046 23 K CA 1.672 58.006 56.287 0.078 0.000 0.933 23 K CB -0.085 32.474 32.500 0.098 0.000 0.728 23 K HN 0.307 nan 8.250 nan 0.000 0.454 24 E N 0.416 120.630 120.200 0.023 0.000 2.112 24 E HA -0.135 4.215 4.350 0.000 0.000 0.190 24 E C 1.849 178.446 176.600 -0.006 0.000 0.979 24 E CA 0.665 57.070 56.400 0.008 0.000 0.814 24 E CB -0.007 29.695 29.700 0.004 0.000 0.762 24 E HN 0.090 nan 8.360 nan 0.000 0.460 25 I N 1.523 122.091 120.570 -0.003 0.000 2.439 25 I HA -0.116 4.054 4.170 0.000 0.000 0.251 25 I C 2.429 178.536 176.117 -0.017 0.000 1.139 25 I CA 0.785 62.080 61.300 -0.009 0.000 1.438 25 I CB -0.565 37.433 38.000 -0.003 0.000 1.085 25 I HN 0.252 nan 8.210 nan 0.000 0.427 26 I N -0.000 120.561 120.570 -0.014 0.000 2.252 26 I HA -0.292 3.878 4.170 0.000 0.000 0.245 26 I C 2.634 178.688 176.117 -0.105 0.000 1.102 26 I CA 1.045 62.320 61.300 -0.042 0.000 1.385 26 I CB -0.283 37.715 38.000 -0.002 0.000 1.064 26 I HN 0.301 nan 8.210 nan 0.000 0.414 27 Q N 0.734 120.481 119.800 -0.087 0.000 2.002 27 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 27 Q C 2.327 178.275 176.000 -0.087 0.000 0.988 27 Q CA 1.779 57.516 55.803 -0.109 0.000 0.843 27 Q CB -0.322 28.388 28.738 -0.048 0.000 0.908 27 Q HN 0.479 nan 8.270 nan 0.000 0.420 28 R N 0.149 120.616 120.500 -0.054 0.000 2.154 28 R HA -0.251 4.089 4.340 0.000 0.000 0.236 28 R C 2.335 178.605 176.300 -0.050 0.000 1.121 28 R CA 1.632 57.703 56.100 -0.049 0.000 0.915 28 R CB -0.856 29.420 30.300 -0.039 0.000 0.856 28 R HN 0.335 nan 8.270 nan 0.000 0.431 29 A N 1.563 124.364 122.820 -0.031 0.000 1.887 29 A HA -0.294 4.026 4.320 0.000 0.000 0.225 29 A C 2.218 179.822 177.584 0.033 0.000 1.464 29 A CA 2.297 54.347 52.037 0.021 0.000 0.717 29 A CB -1.250 17.767 19.000 0.030 0.000 0.848 29 A HN 0.308 nan 8.150 nan 0.000 0.477 30 L N -1.660 119.535 121.223 -0.047 0.000 1.957 30 L HA -0.330 4.010 4.340 0.000 0.000 0.228 30 L C 2.669 179.519 176.870 -0.033 0.000 1.086 30 L CA 2.409 57.206 54.840 -0.072 0.000 0.796 30 L CB -1.197 40.752 42.059 -0.184 0.000 0.900 30 L HN 0.558 nan 8.230 nan 0.000 0.439 31 E N 0.248 120.414 120.200 -0.057 0.000 2.086 31 E HA -0.274 4.076 4.350 0.000 0.000 0.200 31 E C 1.925 178.499 176.600 -0.044 0.000 1.012 31 E CA 1.931 58.304 56.400 -0.046 0.000 0.812 31 E CB -0.152 29.518 29.700 -0.050 0.000 0.743 31 E HN 0.453 nan 8.360 nan 0.000 0.453 32 N N -0.601 118.060 118.700 -0.065 0.000 2.005 32 N HA -0.220 4.520 4.740 0.000 0.000 0.199 32 N C 1.057 176.472 175.510 -0.158 0.000 1.054 32 N CA 1.339 54.304 53.050 -0.142 0.000 0.864 32 N CB -0.295 38.061 38.487 -0.217 0.000 1.063 32 N HN 0.180 nan 8.380 nan 0.000 0.428 33 Y N 1.105 121.367 120.300 -0.063 0.000 2.497 33 Y HA 0.123 4.673 4.550 -0.000 0.000 0.345 33 Y C 1.024 176.886 175.900 -0.062 0.000 1.204 33 Y CA -0.060 58.002 58.100 -0.063 0.000 1.265 33 Y CB -0.447 37.967 38.460 -0.078 0.000 1.121 33 Y HN 0.143 nan 8.280 nan 0.000 0.493 34 G N 1.102 109.925 108.800 0.038 0.000 2.515 34 G HA2 0.009 3.969 3.960 0.000 0.000 0.208 34 G HA3 0.009 3.969 3.960 0.000 0.000 0.208 34 G C -0.416 174.494 174.900 0.015 0.000 0.737 34 G CA 0.014 45.124 45.100 0.017 0.000 0.987 34 G HN 0.719 nan 8.290 nan 0.000 0.307 35 A N 3.895 126.711 122.820 -0.006 0.000 2.411 35 A HA 0.786 5.106 4.320 0.000 0.000 0.285 35 A C 0.295 177.865 177.584 -0.023 0.000 1.129 35 A CA -0.401 51.622 52.037 -0.023 0.000 0.736 35 A CB 0.987 19.955 19.000 -0.054 0.000 1.186 35 A HN 1.047 nan 8.150 nan 0.000 0.445 36 R N 2.634 123.132 120.500 -0.004 0.000 2.340 36 R HA 0.502 4.842 4.340 0.000 0.000 0.300 36 R C -0.903 175.394 176.300 -0.006 0.000 1.069 36 R CA -0.105 55.995 56.100 -0.000 0.000 0.984 36 R CB 0.612 30.921 30.300 0.014 0.000 1.003 36 R HN 0.471 nan 8.270 nan 0.000 0.459 37 V N 4.184 124.093 119.914 -0.008 0.000 2.539 37 V HA 0.250 4.370 4.120 0.000 0.000 0.292 37 V C 0.341 176.443 176.094 0.012 0.000 1.045 37 V CA -0.334 61.964 62.300 -0.002 0.000 0.945 37 V CB 1.600 33.428 31.823 0.007 0.000 0.993 37 V HN 0.911 nan 8.190 nan 0.000 0.464 38 E N 2.900 123.104 120.200 0.007 0.000 3.254 38 E HA 0.416 4.766 4.350 0.000 0.000 0.184 38 E C -0.465 176.148 176.600 0.022 0.000 0.967 38 E CA -0.242 56.168 56.400 0.016 0.000 1.311 38 E CB 1.080 30.788 29.700 0.013 0.000 1.071 38 E HN 0.710 nan 8.360 nan 0.000 0.456 39 K N -0.161 120.257 120.400 0.030 0.000 5.356 39 K HA 0.245 4.565 4.320 0.000 0.000 0.692 39 K C -2.374 174.256 176.600 0.051 0.000 0.992 39 K CA -0.491 55.833 56.287 0.060 0.000 0.975 39 K CB 1.280 33.840 32.500 0.100 0.000 1.773 39 K HN -0.041 nan 8.250 nan 0.000 0.852 40 V N 0.901 120.892 119.914 0.129 0.000 3.036 40 V HA 0.531 4.651 4.120 0.000 0.000 0.288 40 V C -2.216 174.015 176.094 0.228 0.000 1.407 40 V CA -0.288 62.066 62.300 0.091 0.000 0.983 40 V CB 2.156 33.987 31.823 0.014 0.000 1.128 40 V HN 0.781 nan 8.190 nan 0.000 0.439 41 E N 3.269 123.632 120.200 0.272 0.000 2.432 41 E HA 0.316 4.666 4.350 0.000 0.000 0.272 41 E C -0.860 175.779 176.600 0.065 0.000 0.937 41 E CA -0.154 56.342 56.400 0.159 0.000 0.812 41 E CB 1.651 31.406 29.700 0.091 0.000 1.377 41 E HN 0.764 nan 8.360 nan 0.000 0.399 42 E N 4.439 124.642 120.200 0.005 0.000 2.368 42 E HA 0.060 4.410 4.350 0.000 0.000 0.283 42 E C 0.486 177.034 176.600 -0.087 0.000 1.476 42 E CA -0.022 56.362 56.400 -0.026 0.000 1.786 42 E CB -0.046 29.673 29.700 0.032 0.000 1.518 42 E HN 0.537 nan 8.360 nan 0.000 0.456 43 L N 1.267 122.427 121.223 -0.105 0.000 2.211 43 L HA -0.153 4.187 4.340 0.000 0.000 0.216 43 L C 1.415 178.140 176.870 -0.242 0.000 1.092 43 L CA 1.642 56.385 54.840 -0.163 0.000 0.767 43 L CB -1.452 40.492 42.059 -0.193 0.000 0.894 43 L HN 0.536 nan 8.230 nan 0.000 0.437 44 G N -0.753 107.807 108.800 -0.401 0.000 3.260 44 G HA2 -0.266 3.694 3.960 0.000 0.000 0.608 44 G HA3 -0.266 3.694 3.960 0.000 0.000 0.608 44 G C -0.217 174.374 174.900 -0.515 0.000 1.636 44 G CA -0.283 44.305 45.100 -0.854 0.000 1.181 44 G HN 0.398 nan 8.290 nan 0.000 0.585 45 L N -0.087 120.865 121.223 -0.452 0.000 4.565 45 L HA -0.158 4.182 4.340 0.000 0.000 0.564 45 L C 0.900 177.692 176.870 -0.131 0.000 0.938 45 L CA 1.885 56.712 54.840 -0.022 0.000 0.497 45 L CB -0.121 42.034 42.059 0.161 0.000 0.561 45 L HN 0.827 nan 8.230 nan 0.000 1.123 46 R N 4.838 125.234 120.500 -0.173 0.000 2.584 46 R HA 0.421 4.761 4.340 0.000 0.000 0.276 46 R C -0.586 175.593 176.300 -0.202 0.000 1.046 46 R CA -1.199 54.738 56.100 -0.272 0.000 0.906 46 R CB 1.585 31.565 30.300 -0.533 0.000 1.215 46 R HN 0.545 nan 8.270 nan 0.000 0.449 47 R N 2.020 122.430 120.500 -0.152 0.000 2.640 47 R HA 0.132 4.472 4.340 0.000 0.000 0.270 47 R C 0.130 176.356 176.300 -0.124 0.000 1.024 47 R CA 0.302 56.339 56.100 -0.105 0.000 1.085 47 R CB 0.379 30.631 30.300 -0.080 0.000 0.963 47 R HN 0.329 nan 8.270 nan 0.000 0.426 48 L N 1.070 122.236 121.223 -0.097 0.000 2.400 48 L HA 0.312 4.652 4.340 0.000 0.000 0.264 48 L C 1.158 177.959 176.870 -0.115 0.000 1.061 48 L CA -0.224 54.533 54.840 -0.138 0.000 0.799 48 L CB 1.372 43.319 42.059 -0.186 0.000 1.240 48 L HN 0.737 nan 8.230 nan 0.000 0.461 49 A N 0.758 123.492 122.820 -0.144 0.000 2.115 49 A HA 0.150 4.470 4.320 0.000 0.000 0.211 49 A C -0.078 177.563 177.584 0.097 0.000 1.169 49 A CA 0.571 52.608 52.037 -0.000 0.000 0.787 49 A CB 0.087 19.141 19.000 0.089 0.000 0.858 49 A HN 0.673 nan 8.150 nan 0.000 0.474 50 Y N -2.896 117.422 120.300 0.031 0.000 2.552 50 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 50 Y C -3.196 172.726 175.900 0.037 0.000 1.094 50 Y CA -3.193 54.925 58.100 0.029 0.000 1.028 50 Y CB 0.411 38.888 38.460 0.027 0.000 1.321 50 Y HN -0.102 nan 8.280 nan 0.000 0.456 51 P HA 0.089 nan 4.420 nan 0.000 0.267 51 P C -0.561 176.817 177.300 0.131 0.000 1.200 51 P CA 0.244 63.399 63.100 0.091 0.000 0.772 51 P CB 1.148 32.910 31.700 0.103 0.000 0.855 52 I N 1.557 122.156 120.570 0.049 0.000 2.537 52 I HA 0.240 4.410 4.170 0.000 0.000 0.276 52 I C 0.587 176.741 176.117 0.062 0.000 1.063 52 I CA -0.700 60.642 61.300 0.070 0.000 1.144 52 I CB 0.120 38.126 38.000 0.008 0.000 1.252 52 I HN 0.638 nan 8.210 nan 0.000 0.480 53 A N 6.128 128.992 122.820 0.073 0.000 2.734 53 A HA -0.216 4.104 4.320 0.000 0.000 0.296 53 A C 1.248 178.859 177.584 0.044 0.000 1.474 53 A CA 1.250 53.318 52.037 0.052 0.000 0.735 53 A CB -1.299 17.726 19.000 0.041 0.000 1.062 53 A HN 0.753 nan 8.150 nan 0.000 0.463 54 K N -1.737 118.693 120.400 0.050 0.000 3.695 54 K HA -0.200 4.120 4.320 0.000 0.000 0.416 54 K C 0.021 176.643 176.600 0.037 0.000 0.459 54 K CA 1.744 58.056 56.287 0.041 0.000 1.825 54 K CB -1.698 30.822 32.500 0.032 0.000 0.891 54 K HN 0.948 nan 8.250 nan 0.000 0.469 55 D N 2.715 123.135 120.400 0.035 0.000 2.308 55 D HA 0.120 4.760 4.640 0.000 0.000 0.251 55 D C -1.548 174.764 176.300 0.021 0.000 1.127 55 D CA -1.340 52.678 54.000 0.030 0.000 0.876 55 D CB 1.243 42.064 40.800 0.035 0.000 1.176 55 D HN 0.048 nan 8.370 nan 0.000 0.446 56 P HA 0.055 nan 4.420 nan 0.000 0.255 56 P C 0.027 177.319 177.300 -0.013 0.000 1.248 56 P CA 0.344 63.441 63.100 -0.005 0.000 0.807 56 P CB 0.933 32.636 31.700 0.004 0.000 1.150 57 Q N -0.601 119.206 119.800 0.012 0.000 2.486 57 Q HA 0.711 5.051 4.340 0.000 0.000 0.274 57 Q C -0.355 175.694 176.000 0.081 0.000 1.076 57 Q CA -0.904 54.915 55.803 0.026 0.000 0.872 57 Q CB 2.364 31.122 28.738 0.034 0.000 1.383 57 Q HN 0.008 nan 8.270 nan 0.000 0.478 58 G N 0.186 109.070 108.800 0.140 0.000 2.716 58 G HA2 0.291 4.251 3.960 0.000 0.000 0.299 58 G HA3 0.291 4.251 3.960 0.000 0.000 0.299 58 G C -2.414 172.730 174.900 0.406 0.000 1.450 58 G CA -0.483 44.785 45.100 0.281 0.000 0.968 58 G HN 0.407 nan 8.290 nan 0.000 0.566 59 Y N 1.553 122.010 120.300 0.262 0.000 2.327 59 Y HA 0.690 5.240 4.550 -0.000 0.000 0.336 59 Y C -0.872 175.236 175.900 0.346 0.000 1.035 59 Y CA -0.658 57.600 58.100 0.265 0.000 1.165 59 Y CB 0.792 39.325 38.460 0.123 0.000 1.181 59 Y HN 0.319 nan 8.280 nan 0.000 0.494 60 F N 6.384 126.086 119.950 -0.414 0.000 2.467 60 F HA 0.488 5.015 4.527 0.000 0.000 0.336 60 F C -0.978 174.706 175.800 -0.193 0.000 1.123 60 F CA -1.007 56.873 58.000 -0.200 0.000 0.964 60 F CB 1.058 39.958 39.000 -0.168 0.000 1.136 60 F HN 0.272 nan 8.300 nan 0.000 0.447 61 L N 2.263 123.542 121.223 0.094 0.000 2.313 61 L HA 0.595 4.935 4.340 0.000 0.000 0.268 61 L C -1.378 175.528 176.870 0.060 0.000 1.010 61 L CA -0.629 54.233 54.840 0.037 0.000 0.814 61 L CB 1.785 43.907 42.059 0.106 0.000 1.304 61 L HN 0.685 nan 8.230 nan 0.000 0.441 62 W N 1.468 122.507 121.300 -0.436 0.000 3.274 62 W HA 0.584 5.244 4.660 -0.000 0.000 0.327 62 W C -1.989 174.200 176.519 -0.550 0.000 1.172 62 W CA -0.757 56.403 57.345 -0.308 0.000 1.217 62 W CB 1.261 30.640 29.460 -0.135 0.000 1.376 62 W HN 0.229 nan 8.180 nan 0.000 0.507 63 Y N 4.001 123.857 120.300 -0.739 0.000 2.315 63 Y HA 0.229 4.779 4.550 0.000 0.000 0.324 63 Y C -0.116 175.249 175.900 -0.891 0.000 1.062 63 Y CA -1.030 56.679 58.100 -0.652 0.000 1.159 63 Y CB 1.923 40.210 38.460 -0.289 0.000 1.145 63 Y HN 0.388 nan 8.280 nan 0.000 0.442 64 Q N 4.295 123.615 119.800 -0.800 0.000 2.314 64 Q HA 0.643 4.983 4.340 0.000 0.000 0.257 64 Q C -1.092 174.805 176.000 -0.172 0.000 0.975 64 Q CA -0.596 54.905 55.803 -0.503 0.000 0.933 64 Q CB 0.909 29.428 28.738 -0.366 0.000 1.195 64 Q HN 0.660 nan 8.270 nan 0.000 0.426 65 V N 0.543 120.418 119.914 -0.064 0.000 3.130 65 V HA 0.671 4.791 4.120 0.000 0.000 0.310 65 V C -1.198 174.962 176.094 0.110 0.000 1.158 65 V CA -1.058 61.247 62.300 0.009 0.000 1.029 65 V CB 2.015 33.826 31.823 -0.020 0.000 1.057 65 V HN 0.855 nan 8.190 nan 0.000 0.436 66 E N 2.836 123.093 120.200 0.094 0.000 2.199 66 E HA 0.792 5.142 4.350 0.000 0.000 0.265 66 E C -0.919 175.755 176.600 0.124 0.000 0.882 66 E CA -0.813 55.673 56.400 0.143 0.000 0.759 66 E CB 1.891 31.631 29.700 0.066 0.000 1.148 66 E HN 0.963 nan 8.360 nan 0.000 0.412 67 M N 2.119 121.831 119.600 0.185 0.000 2.644 67 M HA 0.593 5.073 4.480 0.000 0.000 0.273 67 M C -2.833 173.533 176.300 0.110 0.000 1.253 67 M CA -2.185 53.168 55.300 0.089 0.000 0.852 67 M CB 2.373 34.969 32.600 -0.006 0.000 1.708 67 M HN 0.080 nan 8.290 nan 0.000 0.471 68 P HA 0.011 nan 4.420 nan 0.000 0.267 68 P C 0.067 177.399 177.300 0.052 0.000 1.209 68 P CA 0.332 63.467 63.100 0.059 0.000 0.763 68 P CB 0.458 32.182 31.700 0.040 0.000 0.816 69 E N 4.822 125.078 120.200 0.093 0.000 2.058 69 E HA -0.272 4.078 4.350 0.000 0.000 0.194 69 E C 1.110 177.724 176.600 0.023 0.000 0.997 69 E CA 1.811 58.270 56.400 0.098 0.000 0.801 69 E CB -1.300 28.476 29.700 0.126 0.000 0.746 69 E HN 0.578 nan 8.360 nan 0.000 0.450 70 D N 1.408 121.821 120.400 0.022 0.000 2.254 70 D HA -0.252 4.388 4.640 0.000 0.000 0.201 70 D C 1.558 177.846 176.300 -0.020 0.000 0.998 70 D CA 1.110 55.114 54.000 0.006 0.000 0.885 70 D CB -0.433 40.377 40.800 0.017 0.000 0.915 70 D HN 0.252 nan 8.370 nan 0.000 0.460 71 R N 0.005 120.483 120.500 -0.035 0.000 2.362 71 R HA 0.140 4.480 4.340 0.000 0.000 0.227 71 R C 1.928 178.096 176.300 -0.221 0.000 0.905 71 R CA -0.058 55.990 56.100 -0.087 0.000 1.067 71 R CB 0.535 30.846 30.300 0.018 0.000 1.078 71 R HN 0.088 nan 8.270 nan 0.000 0.516 72 V N 1.169 120.953 119.914 -0.217 0.000 3.241 72 V HA -0.124 3.996 4.120 0.000 0.000 0.269 72 V C 1.251 177.188 176.094 -0.263 0.000 1.151 72 V CA 1.522 63.624 62.300 -0.330 0.000 1.158 72 V CB -0.368 31.222 31.823 -0.389 0.000 0.764 72 V HN 0.321 nan 8.190 nan 0.000 0.508 73 N N -0.514 118.060 118.700 -0.211 0.000 2.545 73 N HA -0.027 4.713 4.740 0.000 0.000 0.190 73 N C 1.406 176.771 175.510 -0.243 0.000 1.043 73 N CA 0.885 53.830 53.050 -0.175 0.000 0.879 73 N CB 0.135 38.559 38.487 -0.106 0.000 1.210 73 N HN 0.402 nan 8.380 nan 0.000 0.437 74 D N 1.615 121.835 120.400 -0.301 0.000 2.116 74 D HA -0.159 4.481 4.640 0.000 0.000 0.193 74 D C 2.047 177.840 176.300 -0.845 0.000 0.998 74 D CA 0.678 54.418 54.000 -0.435 0.000 0.836 74 D CB -0.171 40.412 40.800 -0.361 0.000 0.951 74 D HN 0.218 nan 8.370 nan 0.000 0.449 75 L N 0.339 120.915 121.223 -1.078 0.000 2.027 75 L HA -0.121 4.219 4.340 0.000 0.000 0.206 75 L C 2.205 178.819 176.870 -0.427 0.000 1.074 75 L CA 1.764 56.004 54.840 -0.999 0.000 0.745 75 L CB -0.281 41.412 42.059 -0.610 0.000 0.898 75 L HN -0.031 nan 8.230 nan 0.000 0.433 76 A N 0.107 122.735 122.820 -0.319 0.000 2.024 76 A HA -0.281 4.039 4.320 0.000 0.000 0.220 76 A C 2.353 179.850 177.584 -0.145 0.000 1.164 76 A CA 1.897 53.822 52.037 -0.187 0.000 0.643 76 A CB -0.682 18.226 19.000 -0.153 0.000 0.806 76 A HN 0.621 nan 8.150 nan 0.000 0.451 77 R N -0.022 120.373 120.500 -0.175 0.000 2.061 77 R HA -0.187 4.153 4.340 0.000 0.000 0.230 77 R C 2.095 178.358 176.300 -0.061 0.000 1.140 77 R CA 1.945 57.983 56.100 -0.105 0.000 0.940 77 R CB -0.506 29.733 30.300 -0.101 0.000 0.839 77 R HN 0.453 nan 8.270 nan 0.000 0.429 78 E N 0.592 120.761 120.200 -0.052 0.000 2.086 78 E HA -0.232 4.118 4.350 0.000 0.000 0.200 78 E C 1.965 178.576 176.600 0.018 0.000 1.012 78 E CA 2.280 58.710 56.400 0.050 0.000 0.812 78 E CB -0.337 29.497 29.700 0.224 0.000 0.743 78 E HN 0.523 nan 8.360 nan 0.000 0.453 79 L N 0.264 121.477 121.223 -0.016 0.000 2.079 79 L HA -0.205 4.135 4.340 0.000 0.000 0.210 79 L C 2.525 179.389 176.870 -0.011 0.000 1.081 79 L CA 1.612 56.442 54.840 -0.016 0.000 0.752 79 L CB -0.861 41.175 42.059 -0.038 0.000 0.896 79 L HN 0.157 nan 8.230 nan 0.000 0.433 80 R N 0.618 121.108 120.500 -0.018 0.000 2.189 80 R HA 0.011 4.351 4.340 0.000 0.000 0.218 80 R C 2.093 178.392 176.300 -0.003 0.000 1.074 80 R CA 0.904 56.997 56.100 -0.011 0.000 0.991 80 R CB -0.606 29.684 30.300 -0.016 0.000 0.883 80 R HN 0.417 nan 8.270 nan 0.000 0.457 81 I N 1.723 122.294 120.570 0.001 0.000 2.068 81 I HA -0.264 3.906 4.170 0.000 0.000 0.238 81 I C 0.632 176.752 176.117 0.005 0.000 1.046 81 I CA 1.040 62.343 61.300 0.005 0.000 1.306 81 I CB -0.658 37.348 38.000 0.011 0.000 1.023 81 I HN -0.033 nan 8.210 nan 0.000 0.399 82 R N 2.653 123.157 120.500 0.006 0.000 2.560 82 R HA -0.151 4.189 4.340 0.000 0.000 0.296 82 R C 0.534 176.837 176.300 0.006 0.000 0.873 82 R CA 0.516 56.620 56.100 0.006 0.000 1.140 82 R CB -0.610 29.695 30.300 0.007 0.000 0.875 82 R HN 0.398 nan 8.270 nan 0.000 0.419 83 D N 2.191 122.595 120.400 0.006 0.000 2.104 83 D HA -0.143 4.497 4.640 0.000 0.000 0.194 83 D C 1.308 177.613 176.300 0.009 0.000 0.994 83 D CA 1.228 55.232 54.000 0.007 0.000 0.830 83 D CB 0.012 40.816 40.800 0.006 0.000 0.959 83 D HN 0.478 nan 8.370 nan 0.000 0.452 84 N N 0.356 119.061 118.700 0.008 0.000 2.166 84 N HA -0.076 4.664 4.740 0.000 0.000 0.186 84 N C 0.177 175.695 175.510 0.014 0.000 1.019 84 N CA 0.288 53.345 53.050 0.011 0.000 0.856 84 N CB -0.091 38.400 38.487 0.007 0.000 0.993 84 N HN 0.082 nan 8.380 nan 0.000 0.426 85 V N 2.274 122.195 119.914 0.012 0.000 2.485 85 V HA 0.004 4.124 4.120 0.000 0.000 0.287 85 V C 1.351 177.446 176.094 0.002 0.000 1.022 85 V CA 0.470 62.776 62.300 0.010 0.000 1.067 85 V CB 0.669 32.496 31.823 0.008 0.000 0.967 85 V HN 0.196 nan 8.190 nan 0.000 0.479 86 R N 3.338 123.833 120.500 -0.008 0.000 2.404 86 R HA 0.344 4.684 4.340 0.000 0.000 0.237 86 R C 0.258 176.543 176.300 -0.024 0.000 0.907 86 R CA -0.165 55.930 56.100 -0.009 0.000 1.063 86 R CB 0.620 30.918 30.300 -0.003 0.000 1.134 86 R HN 0.498 nan 8.270 nan 0.000 0.529 87 R N 0.090 120.562 120.500 -0.048 0.000 2.664 87 R HA 0.418 4.758 4.340 0.000 0.000 0.266 87 R C -1.761 174.507 176.300 -0.053 0.000 1.046 87 R CA -0.656 55.411 56.100 -0.055 0.000 0.885 87 R CB 2.447 32.688 30.300 -0.100 0.000 1.254 87 R HN -0.163 nan 8.270 nan 0.000 0.465 88 V N 2.066 121.961 119.914 -0.032 0.000 2.817 88 V HA 0.514 4.634 4.120 0.000 0.000 0.303 88 V C -0.567 175.524 176.094 -0.004 0.000 1.151 88 V CA -0.657 61.632 62.300 -0.019 0.000 0.929 88 V CB 2.258 34.066 31.823 -0.025 0.000 1.030 88 V HN 0.795 nan 8.190 nan 0.000 0.427 89 M N 5.426 125.037 119.600 0.018 0.000 2.151 89 M HA 0.438 4.918 4.480 0.000 0.000 0.229 89 M C -1.543 174.795 176.300 0.063 0.000 1.029 89 M CA -0.271 55.053 55.300 0.039 0.000 0.765 89 M CB 1.035 33.669 32.600 0.056 0.000 1.969 89 M HN 0.498 nan 8.290 nan 0.000 0.352 90 V N 2.536 122.471 119.914 0.035 0.000 2.488 90 V HA 0.442 4.562 4.120 0.000 0.000 0.277 90 V C -0.054 176.111 176.094 0.120 0.000 1.046 90 V CA -0.561 61.772 62.300 0.055 0.000 0.986 90 V CB 0.956 32.752 31.823 -0.046 0.000 0.989 90 V HN 0.481 nan 8.190 nan 0.000 0.475 91 V N 4.986 125.012 119.914 0.187 0.000 2.483 91 V HA 0.338 4.458 4.120 0.000 0.000 0.297 91 V C 0.260 176.486 176.094 0.220 0.000 1.027 91 V CA -1.081 61.334 62.300 0.193 0.000 0.855 91 V CB 1.697 33.602 31.823 0.136 0.000 0.995 91 V HN 1.011 nan 8.190 nan 0.000 0.424 92 K N 3.516 124.024 120.400 0.180 0.000 2.591 92 K HA 0.026 4.346 4.320 0.000 0.000 0.280 92 K C 0.572 177.107 176.600 -0.108 0.000 0.964 92 K CA 0.347 56.493 56.287 -0.234 0.000 1.014 92 K CB 0.372 32.678 32.500 -0.324 0.000 0.877 92 K HN 0.667 nan 8.250 nan 0.000 0.502 93 S N 1.829 117.434 115.700 -0.158 0.000 2.592 93 S HA 0.034 4.504 4.470 0.000 0.000 0.256 93 S C -0.638 173.945 174.600 -0.028 0.000 1.369 93 S CA -0.149 58.028 58.200 -0.038 0.000 0.984 93 S CB 0.423 63.601 63.200 -0.037 0.000 0.919 93 S HN 0.610 nan 8.310 nan 0.000 0.576 94 Q N 0.289 120.099 119.800 0.016 0.000 2.386 94 Q HA 0.222 4.562 4.340 0.000 0.000 0.274 94 Q C -1.556 174.465 176.000 0.034 0.000 1.011 94 Q CA -0.607 55.204 55.803 0.014 0.000 0.867 94 Q CB 1.758 30.509 28.738 0.022 0.000 1.409 94 Q HN 0.601 nan 8.270 nan 0.000 0.395 95 E N 2.273 122.488 120.200 0.025 0.000 2.373 95 E HA 0.200 4.550 4.350 0.000 0.000 0.267 95 E C -2.073 174.567 176.600 0.067 0.000 1.032 95 E CA -1.315 55.111 56.400 0.042 0.000 0.889 95 E CB 0.149 29.869 29.700 0.033 0.000 0.984 95 E HN 0.269 nan 8.360 nan 0.000 0.425 96 P HA 0.136 nan 4.420 nan 0.000 0.275 96 P C -1.120 176.310 177.300 0.217 0.000 1.270 96 P CA -0.196 62.975 63.100 0.118 0.000 0.791 96 P CB 0.383 32.131 31.700 0.081 0.000 1.089 97 F N 0.247 120.200 119.950 0.004 0.000 2.607 97 F HA 0.419 4.946 4.527 0.000 0.000 0.322 97 F C -1.928 173.872 175.800 -0.000 0.000 1.176 97 F CA -0.978 57.023 58.000 0.002 0.000 0.977 97 F CB 0.683 39.685 39.000 0.003 0.000 1.242 97 F HN -0.088 nan 8.300 nan 0.000 0.465 98 L N 6.358 127.407 121.223 -0.291 0.000 2.294 98 L HA 0.763 5.103 4.340 0.000 0.000 0.283 98 L C 0.463 177.098 176.870 -0.392 0.000 1.015 98 L CA -0.472 54.207 54.840 -0.269 0.000 0.831 98 L CB 0.881 42.863 42.059 -0.128 0.000 1.217 98 L HN 0.705 nan 8.230 nan 0.000 0.420 99 A N 2.522 125.133 122.820 -0.349 0.000 2.325 99 A HA 0.256 4.576 4.320 0.000 0.000 0.260 99 A C 0.770 178.249 177.584 -0.175 0.000 1.133 99 A CA -0.199 51.665 52.037 -0.288 0.000 0.801 99 A CB -0.151 18.734 19.000 -0.193 0.000 1.092 99 A HN 0.889 nan 8.150 nan 0.000 0.504 100 N N -1.475 117.148 118.700 -0.129 0.000 2.666 100 N HA -0.171 4.569 4.740 0.000 0.000 0.274 100 N C 0.085 175.542 175.510 -0.088 0.000 1.043 100 N CA 0.230 53.228 53.050 -0.087 0.000 0.782 100 N CB -0.671 37.776 38.487 -0.067 0.000 0.912 100 N HN 0.977 nan 8.380 nan 0.000 0.556 101 A N 0.000 122.762 122.820 -0.096 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 101 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486