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 1jx7_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKIVIVANGA PYGSESLFNS LRLAIALREQ ESNLDLRLFL XSDAVTAGLR DATA SEQUENCE GQKPGEGYNI QQXLEILTAQ NVPVKLCKTC TDGRGISTLP LIDGVEIGTL DATA SEQUENCE VELAQWTLSA DKVLTF 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 2 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 3 K N 4.167 124.534 120.400 -0.054 0.000 2.293 3 K HA 0.552 4.872 4.320 0.000 0.000 0.267 3 K C -0.780 175.779 176.600 -0.068 0.000 1.010 3 K CA -0.376 55.864 56.287 -0.078 0.000 0.875 3 K CB 1.171 33.620 32.500 -0.085 0.000 1.106 3 K HN 0.464 nan 8.250 nan 0.000 0.450 4 I N 3.376 123.900 120.570 -0.077 0.000 2.418 4 I HA 0.241 4.411 4.170 0.000 0.000 0.287 4 I C -0.545 175.538 176.117 -0.056 0.000 1.008 4 I CA -1.131 60.139 61.300 -0.051 0.000 1.104 4 I CB 1.947 39.926 38.000 -0.034 0.000 1.264 4 I HN 0.186 nan 8.210 nan 0.000 0.438 5 V N 7.423 127.328 119.914 -0.015 0.000 2.483 5 V HA 0.484 4.604 4.120 0.000 0.000 0.295 5 V C 0.008 176.153 176.094 0.085 0.000 1.035 5 V CA -0.497 61.830 62.300 0.045 0.000 0.896 5 V CB 2.174 34.072 31.823 0.126 0.000 0.986 5 V HN 0.480 nan 8.190 nan 0.000 0.447 6 I N 4.582 125.236 120.570 0.140 0.000 2.436 6 I HA 0.521 4.691 4.170 0.000 0.000 0.289 6 I C -0.676 175.576 176.117 0.224 0.000 1.010 6 I CA -0.617 60.778 61.300 0.159 0.000 1.098 6 I CB 2.128 40.224 38.000 0.160 0.000 1.266 6 I HN 0.322 nan 8.210 nan 0.000 0.434 7 V N 4.687 124.719 119.914 0.196 0.000 2.881 7 V HA 0.883 5.003 4.120 0.000 0.000 0.316 7 V C -0.061 176.161 176.094 0.214 0.000 1.070 7 V CA -0.650 61.789 62.300 0.232 0.000 0.976 7 V CB 1.774 33.698 31.823 0.168 0.000 1.038 7 V HN 0.821 nan 8.190 nan 0.000 0.446 8 A N 1.895 124.837 122.820 0.203 0.000 2.488 8 A HA 0.748 5.068 4.320 0.000 0.000 0.298 8 A C -0.362 177.299 177.584 0.129 0.000 1.044 8 A CA -0.542 51.593 52.037 0.163 0.000 0.693 8 A CB 1.465 20.539 19.000 0.122 0.000 1.272 8 A HN 0.735 nan 8.150 nan 0.000 0.402 9 N N 0.806 119.573 118.700 0.112 0.000 2.332 9 N HA 0.188 4.928 4.740 0.000 0.000 0.190 9 N C 0.946 176.498 175.510 0.070 0.000 1.117 9 N CA 0.766 53.869 53.050 0.088 0.000 0.883 9 N CB 0.497 39.033 38.487 0.082 0.000 1.089 9 N HN 0.825 nan 8.380 nan 0.000 0.480 10 G N 0.205 109.048 108.800 0.072 0.000 2.441 10 G HA2 0.437 4.397 3.960 0.000 0.000 0.243 10 G HA3 0.437 4.397 3.960 0.000 0.000 0.243 10 G C -0.057 174.870 174.900 0.046 0.000 1.281 10 G CA -0.200 44.936 45.100 0.059 0.000 0.854 10 G HN 0.273 nan 8.290 nan 0.000 0.560 11 A N 4.316 127.167 122.820 0.052 0.000 2.440 11 A HA 0.580 4.900 4.320 0.000 0.000 0.251 11 A C -1.894 175.723 177.584 0.055 0.000 1.089 11 A CA -1.072 50.998 52.037 0.055 0.000 0.779 11 A CB 0.278 19.317 19.000 0.065 0.000 1.022 11 A HN 0.530 nan 8.150 nan 0.000 0.492 12 P HA 0.152 nan 4.420 nan 0.000 0.267 12 P C -0.197 177.147 177.300 0.073 0.000 1.200 12 P CA 0.645 63.712 63.100 -0.054 0.000 0.772 12 P CB -0.031 31.638 31.700 -0.052 0.000 0.855 13 Y N 0.385 120.794 120.300 0.183 0.000 3.666 13 Y HA -0.335 4.215 4.550 0.000 0.000 0.412 13 Y C 2.106 178.030 175.900 0.040 0.000 1.125 13 Y CA 2.103 60.253 58.100 0.083 0.000 2.428 13 Y CB -2.561 35.883 38.460 -0.026 0.000 0.885 13 Y HN 0.532 nan 8.280 nan 0.000 0.504 14 G N -0.838 108.079 108.800 0.196 0.000 2.408 14 G HA2 0.163 4.124 3.960 0.000 0.000 0.215 14 G HA3 0.163 4.124 3.960 0.000 0.000 0.215 14 G C 0.976 175.938 174.900 0.104 0.000 1.156 14 G CA 0.822 45.995 45.100 0.120 0.000 0.793 14 G HN 0.627 nan 8.290 nan 0.000 0.535 15 S N -0.981 114.786 115.700 0.111 0.000 2.718 15 S HA 0.572 5.042 4.470 0.000 0.000 0.292 15 S C 0.658 175.341 174.600 0.138 0.000 1.125 15 S CA 0.086 58.348 58.200 0.102 0.000 1.013 15 S CB 2.144 65.393 63.200 0.082 0.000 1.192 15 S HN 0.127 nan 8.310 nan 0.000 0.535 16 E N -0.516 119.758 120.200 0.123 0.000 2.441 16 E HA 0.094 4.444 4.350 0.000 0.000 0.212 16 E C 1.812 178.458 176.600 0.078 0.000 0.840 16 E CA 0.683 57.179 56.400 0.160 0.000 1.143 16 E CB -0.009 29.779 29.700 0.146 0.000 1.153 16 E HN 0.710 nan 8.360 nan 0.000 0.539 17 S N 1.290 117.016 115.700 0.042 0.000 2.365 17 S HA -0.249 4.221 4.470 0.000 0.000 0.225 17 S C 1.987 176.530 174.600 -0.095 0.000 1.039 17 S CA 1.244 59.437 58.200 -0.012 0.000 1.033 17 S CB -0.677 62.569 63.200 0.078 0.000 0.887 17 S HN 0.378 nan 8.310 nan 0.000 0.447 18 L N -0.159 121.045 121.223 -0.033 0.000 2.017 18 L HA -0.043 4.297 4.340 0.000 0.000 0.208 18 L C 2.504 179.281 176.870 -0.155 0.000 1.073 18 L CA 2.008 56.809 54.840 -0.067 0.000 0.745 18 L CB -0.481 41.559 42.059 -0.032 0.000 0.894 18 L HN 0.364 nan 8.230 nan 0.000 0.432 19 F N 1.432 121.179 119.950 -0.339 0.000 2.126 19 F HA -0.279 4.248 4.527 0.000 0.000 0.299 19 F C 2.306 177.835 175.800 -0.453 0.000 1.096 19 F CA 1.890 59.554 58.000 -0.560 0.000 1.255 19 F CB -0.614 37.853 39.000 -0.887 0.000 0.997 19 F HN 0.200 nan 8.300 nan 0.000 0.479 20 N N 0.100 118.439 118.700 -0.601 0.000 2.166 20 N HA -0.146 4.594 4.740 0.000 0.000 0.186 20 N C 2.116 177.138 175.510 -0.814 0.000 1.019 20 N CA 1.414 54.009 53.050 -0.757 0.000 0.856 20 N CB -0.632 37.495 38.487 -0.600 0.000 0.993 20 N HN 0.275 nan 8.380 nan 0.000 0.426 21 S N 1.080 116.327 115.700 -0.754 0.000 2.359 21 S HA 0.002 4.472 4.470 0.000 0.000 0.224 21 S C 2.079 176.488 174.600 -0.319 0.000 1.035 21 S CA 0.743 58.604 58.200 -0.565 0.000 1.018 21 S CB -0.195 62.887 63.200 -0.197 0.000 0.876 21 S HN 0.262 nan 8.310 nan 0.000 0.448 22 L N 0.623 121.658 121.223 -0.313 0.000 2.093 22 L HA -0.031 4.309 4.340 0.000 0.000 0.208 22 L C 2.695 179.394 176.870 -0.285 0.000 1.085 22 L CA 1.090 55.789 54.840 -0.235 0.000 0.755 22 L CB -0.422 41.518 42.059 -0.197 0.000 0.904 22 L HN 0.231 nan 8.230 nan 0.000 0.435 23 R N 0.470 120.686 120.500 -0.474 0.000 2.075 23 R HA -0.155 4.185 4.340 0.000 0.000 0.232 23 R C 2.368 178.496 176.300 -0.286 0.000 1.126 23 R CA 1.208 57.039 56.100 -0.448 0.000 0.963 23 R CB -0.128 29.735 30.300 -0.728 0.000 0.858 23 R HN 0.311 nan 8.270 nan 0.000 0.435 24 L N 0.015 121.067 121.223 -0.285 0.000 2.109 24 L HA -0.061 4.279 4.340 0.000 0.000 0.207 24 L C 2.286 179.106 176.870 -0.083 0.000 1.086 24 L CA 1.337 56.086 54.840 -0.152 0.000 0.760 24 L CB -0.356 41.640 42.059 -0.106 0.000 0.910 24 L HN 0.310 nan 8.230 nan 0.000 0.437 25 A N 0.443 123.210 122.820 -0.090 0.000 1.877 25 A HA -0.217 4.103 4.320 0.000 0.000 0.216 25 A C 2.060 179.612 177.584 -0.053 0.000 1.186 25 A CA 1.770 53.778 52.037 -0.048 0.000 0.620 25 A CB -0.732 18.243 19.000 -0.042 0.000 0.822 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 I N -0.278 120.247 120.570 -0.075 0.000 2.361 26 I HA -0.253 3.917 4.170 0.000 0.000 0.251 26 I C 2.856 178.942 176.117 -0.052 0.000 1.133 26 I CA 0.937 62.202 61.300 -0.059 0.000 1.413 26 I CB -0.288 37.672 38.000 -0.067 0.000 1.073 26 I HN 0.367 nan 8.210 nan 0.000 0.424 27 A N 0.950 123.732 122.820 -0.063 0.000 1.929 27 A HA -0.076 4.244 4.320 0.000 0.000 0.216 27 A C 2.285 179.848 177.584 -0.034 0.000 1.176 27 A CA 1.040 53.047 52.037 -0.050 0.000 0.628 27 A CB -0.651 18.312 19.000 -0.061 0.000 0.816 27 A HN 0.342 nan 8.150 nan 0.000 0.444 28 L N -1.144 120.061 121.223 -0.030 0.000 2.046 28 L HA -0.172 4.168 4.340 0.000 0.000 0.208 28 L C 2.870 179.726 176.870 -0.023 0.000 1.077 28 L CA 1.071 55.898 54.840 -0.021 0.000 0.747 28 L CB -0.455 41.596 42.059 -0.014 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 R N 0.554 121.039 120.500 -0.026 0.000 2.081 29 R HA -0.128 4.212 4.340 0.000 0.000 0.235 29 R C 2.046 178.333 176.300 -0.022 0.000 1.131 29 R CA 1.262 57.347 56.100 -0.025 0.000 0.960 29 R CB -0.501 29.784 30.300 -0.026 0.000 0.856 29 R HN 0.484 nan 8.270 nan 0.000 0.436 30 E N 0.158 120.344 120.200 -0.022 0.000 2.265 30 E HA -0.183 4.167 4.350 0.000 0.000 0.196 30 E C 1.871 178.461 176.600 -0.016 0.000 0.996 30 E CA 0.661 57.050 56.400 -0.018 0.000 0.832 30 E CB 0.134 29.823 29.700 -0.019 0.000 0.756 30 E HN 0.302 nan 8.360 nan 0.000 0.491 31 Q N 0.325 120.115 119.800 -0.017 0.000 2.123 31 Q HA 0.030 4.370 4.340 0.000 0.000 0.196 31 Q C 0.362 176.353 176.000 -0.015 0.000 0.958 31 Q CA 0.907 56.700 55.803 -0.015 0.000 0.841 31 Q CB 0.452 29.181 28.738 -0.015 0.000 0.915 31 Q HN 0.264 nan 8.270 nan 0.000 0.455 32 E N 0.318 120.508 120.200 -0.017 0.000 2.675 32 E HA 0.148 4.498 4.350 0.000 0.000 0.236 32 E C 0.021 176.609 176.600 -0.020 0.000 1.059 32 E CA -0.143 56.246 56.400 -0.018 0.000 0.775 32 E CB 1.158 30.846 29.700 -0.019 0.000 1.356 32 E HN -0.013 nan 8.360 nan 0.000 0.403 33 S N 2.493 118.183 115.700 -0.017 0.000 2.434 33 S HA -0.219 4.251 4.470 0.000 0.000 0.243 33 S C 1.376 175.964 174.600 -0.020 0.000 1.045 33 S CA 1.667 59.857 58.200 -0.017 0.000 1.019 33 S CB 0.007 63.198 63.200 -0.014 0.000 0.811 33 S HN 0.406 nan 8.310 nan 0.000 0.485 34 N N 0.826 119.513 118.700 -0.021 0.000 2.236 34 N HA 0.094 4.834 4.740 0.000 0.000 0.196 34 N C 0.106 175.597 175.510 -0.032 0.000 1.114 34 N CA -0.143 52.892 53.050 -0.025 0.000 0.859 34 N CB -0.098 38.376 38.487 -0.022 0.000 0.982 34 N HN 0.402 nan 8.380 nan 0.000 0.493 35 L N 2.480 123.683 121.223 -0.032 0.000 2.660 35 L HA -0.038 4.302 4.340 0.000 0.000 0.272 35 L C 0.092 176.930 176.870 -0.052 0.000 1.194 35 L CA 0.895 55.711 54.840 -0.039 0.000 0.945 35 L CB -0.006 42.033 42.059 -0.034 0.000 1.212 35 L HN 0.087 nan 8.230 nan 0.000 0.490 36 D N 6.809 127.170 120.400 -0.064 0.000 2.367 36 D HA 0.062 4.702 4.640 0.000 0.000 0.255 36 D C -0.640 175.592 176.300 -0.113 0.000 1.300 36 D CA 0.004 53.949 54.000 -0.092 0.000 0.959 36 D CB 0.249 40.991 40.800 -0.098 0.000 1.064 36 D HN 0.582 nan 8.370 nan 0.000 0.509 37 L N 4.320 125.475 121.223 -0.113 0.000 2.341 37 L HA 0.516 4.856 4.340 0.000 0.000 0.278 37 L C -0.555 176.215 176.870 -0.166 0.000 1.005 37 L CA -0.840 53.932 54.840 -0.112 0.000 0.818 37 L CB 1.242 43.263 42.059 -0.063 0.000 1.259 37 L HN 0.253 nan 8.230 nan 0.000 0.418 38 R N 5.132 125.505 120.500 -0.213 0.000 2.621 38 R HA 0.586 4.926 4.340 0.000 0.000 0.292 38 R C -1.565 174.730 176.300 -0.009 0.000 0.969 38 R CA -0.895 55.011 56.100 -0.323 0.000 0.887 38 R CB 2.352 32.054 30.300 -0.997 0.000 1.180 38 R HN 0.413 nan 8.270 nan 0.000 0.450 39 L N 4.041 125.362 121.223 0.164 0.000 2.325 39 L HA 0.484 4.824 4.340 0.000 0.000 0.281 39 L C -1.248 175.879 176.870 0.427 0.000 1.004 39 L CA -0.483 54.513 54.840 0.259 0.000 0.823 39 L CB 1.351 43.487 42.059 0.128 0.000 1.236 39 L HN 0.586 nan 8.230 nan 0.000 0.415 40 F N 4.686 124.806 119.950 0.283 0.000 2.508 40 F HA 0.657 5.184 4.527 -0.000 0.000 0.325 40 F C -0.653 175.204 175.800 0.096 0.000 1.090 40 F CA -0.450 57.657 58.000 0.179 0.000 0.945 40 F CB 1.422 40.496 39.000 0.125 0.000 1.156 40 F HN 0.289 nan 8.300 nan 0.000 0.463 44 D N 2.649 123.071 120.400 0.036 0.000 2.172 44 D HA -0.003 4.637 4.640 0.000 0.000 0.196 44 D C 1.925 178.244 176.300 0.031 0.000 0.999 44 D CA 2.048 56.069 54.000 0.035 0.000 0.856 44 D CB -0.886 39.939 40.800 0.042 0.000 0.934 44 D HN 0.762 nan 8.370 nan 0.000 0.453 45 A N 0.294 123.132 122.820 0.030 0.000 2.259 45 A HA -0.048 4.272 4.320 0.000 0.000 0.212 45 A C 2.239 179.821 177.584 -0.003 0.000 1.178 45 A CA 0.464 52.512 52.037 0.017 0.000 0.734 45 A CB -0.365 18.650 19.000 0.026 0.000 0.774 45 A HN 0.163 nan 8.150 nan 0.000 0.481 46 V N 0.260 120.169 119.914 -0.008 0.000 2.719 46 V HA -0.160 3.960 4.120 0.000 0.000 0.252 46 V C 2.857 178.944 176.094 -0.010 0.000 1.065 46 V CA 2.178 64.461 62.300 -0.029 0.000 1.086 46 V CB -0.779 31.023 31.823 -0.034 0.000 0.700 46 V HN 0.852 nan 8.190 nan 0.000 0.467 47 T N -1.687 112.875 114.554 0.012 0.000 3.035 47 T HA -0.010 4.340 4.350 0.000 0.000 0.268 47 T C 1.797 176.520 174.700 0.040 0.000 1.109 47 T CA 1.009 63.125 62.100 0.028 0.000 1.119 47 T CB -0.266 68.628 68.868 0.044 0.000 0.900 47 T HN 0.412 nan 8.240 nan 0.000 0.503 48 A N 1.375 124.212 122.820 0.028 0.000 2.178 48 A HA 0.278 4.598 4.320 0.000 0.000 0.218 48 A C 2.431 180.031 177.584 0.026 0.000 1.157 48 A CA 1.142 53.196 52.037 0.028 0.000 0.689 48 A CB -1.230 17.767 19.000 -0.007 0.000 0.787 48 A HN 0.625 nan 8.150 nan 0.000 0.465 49 G N -0.952 107.855 108.800 0.012 0.000 2.985 49 G HA2 0.310 4.270 3.960 0.000 0.000 0.209 49 G HA3 0.310 4.270 3.960 0.000 0.000 0.209 49 G C 0.545 175.456 174.900 0.019 0.000 1.165 49 G CA -0.328 44.776 45.100 0.007 0.000 0.776 49 G HN 0.413 nan 8.290 nan 0.000 0.541 50 L N 0.433 121.675 121.223 0.032 0.000 2.467 50 L HA 0.284 4.624 4.340 0.000 0.000 0.270 50 L C 1.080 177.973 176.870 0.039 0.000 1.205 50 L CA -0.455 54.404 54.840 0.033 0.000 0.828 50 L CB 0.733 42.815 42.059 0.038 0.000 1.101 50 L HN 0.086 nan 8.230 nan 0.000 0.479 51 R N 0.589 121.106 120.500 0.030 0.000 2.549 51 R HA 0.407 4.747 4.340 0.000 0.000 0.267 51 R C 0.650 176.968 176.300 0.029 0.000 1.045 51 R CA 0.487 56.605 56.100 0.030 0.000 1.115 51 R CB 1.129 31.441 30.300 0.021 0.000 1.121 51 R HN 0.826 nan 8.270 nan 0.000 0.543 52 G N 1.302 110.119 108.800 0.029 0.000 2.143 52 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 52 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 52 G C -0.278 174.635 174.900 0.022 0.000 0.981 52 G CA 0.054 45.166 45.100 0.021 0.000 0.665 52 G HN 0.597 nan 8.290 nan 0.000 0.528 53 Q N -0.015 119.812 119.800 0.045 0.000 2.289 53 Q HA 0.412 4.752 4.340 0.000 0.000 0.273 53 Q C 0.155 176.169 176.000 0.024 0.000 1.029 53 Q CA 0.793 56.627 55.803 0.052 0.000 0.896 53 Q CB 0.330 29.154 28.738 0.143 0.000 1.182 53 Q HN 0.543 nan 8.270 nan 0.000 0.385 54 K N 1.186 121.568 120.400 -0.030 0.000 2.950 54 K HA 0.322 4.642 4.320 0.000 0.000 0.199 54 K C -2.759 173.783 176.600 -0.096 0.000 1.144 54 K CA -1.231 55.032 56.287 -0.041 0.000 0.983 54 K CB 0.389 32.873 32.500 -0.027 0.000 1.187 54 K HN 0.270 nan 8.250 nan 0.000 0.595 55 P HA 0.246 nan 4.420 nan 0.000 0.285 55 P C 0.275 177.493 177.300 -0.136 0.000 1.259 55 P CA -0.478 62.491 63.100 -0.217 0.000 0.794 55 P CB 1.803 33.280 31.700 -0.372 0.000 0.940 56 G N 1.733 110.457 108.800 -0.127 0.000 2.813 56 G HA2 -0.086 3.874 3.960 0.000 0.000 0.209 56 G HA3 -0.086 3.874 3.960 0.000 0.000 0.209 56 G C 0.736 175.581 174.900 -0.093 0.000 1.150 56 G CA 0.100 45.147 45.100 -0.089 0.000 0.785 56 G HN 0.647 nan 8.290 nan 0.000 0.535 57 E N -0.194 119.927 120.200 -0.131 0.000 3.523 57 E HA 0.356 4.706 4.350 0.000 0.000 0.526 57 E C 1.990 178.513 176.600 -0.128 0.000 0.298 57 E CA 0.173 56.493 56.400 -0.135 0.000 3.069 57 E CB 0.041 29.634 29.700 -0.178 0.000 2.322 57 E HN 0.075 nan 8.360 nan 0.000 0.415 58 G N -0.271 108.418 108.800 -0.186 0.000 2.830 58 G HA2 -0.073 3.887 3.960 0.000 0.000 0.172 58 G HA3 -0.073 3.887 3.960 0.000 0.000 0.172 58 G C -0.130 174.701 174.900 -0.115 0.000 1.782 58 G CA 0.771 45.767 45.100 -0.173 0.000 0.900 58 G HN 0.541 nan 8.290 nan 0.000 0.389 59 Y N -0.364 119.869 120.300 -0.113 0.000 2.330 59 Y HA 0.535 5.085 4.550 0.000 0.000 0.341 59 Y C -0.131 175.830 175.900 0.102 0.000 1.278 59 Y CA -1.689 56.365 58.100 -0.077 0.000 1.453 59 Y CB 0.290 38.534 38.460 -0.361 0.000 1.342 59 Y HN 0.304 nan 8.280 nan 0.000 0.590 60 N N 1.980 120.917 118.700 0.395 0.000 2.623 60 N HA 0.330 5.070 4.740 0.000 0.000 0.256 60 N C -0.046 175.641 175.510 0.295 0.000 1.045 60 N CA -0.386 52.879 53.050 0.359 0.000 0.863 60 N CB 0.366 38.974 38.487 0.202 0.000 1.182 60 N HN 0.831 nan 8.380 nan 0.000 0.523 61 I N 1.344 122.074 120.570 0.266 0.000 2.315 61 I HA -0.311 3.859 4.170 0.000 0.000 0.251 61 I C 2.397 178.567 176.117 0.087 0.000 1.125 61 I CA 1.129 62.471 61.300 0.070 0.000 1.392 61 I CB -0.041 37.864 38.000 -0.159 0.000 1.065 61 I HN 0.721 nan 8.210 nan 0.000 0.424 62 Q N 0.613 120.497 119.800 0.140 0.000 2.050 62 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 62 Q C 1.502 177.547 176.000 0.074 0.000 0.980 62 Q CA 1.276 57.138 55.803 0.098 0.000 0.840 62 Q CB -0.004 28.798 28.738 0.106 0.000 0.898 62 Q HN 0.528 nan 8.270 nan 0.000 0.424 66 E N 1.043 121.255 120.200 0.020 0.000 2.107 66 E HA -0.059 4.291 4.350 0.000 0.000 0.191 66 E C 1.970 178.578 176.600 0.013 0.000 0.982 66 E CA 1.312 57.723 56.400 0.019 0.000 0.809 66 E CB 0.269 29.983 29.700 0.024 0.000 0.756 66 E HN 0.487 nan 8.360 nan 0.000 0.459 67 I N 1.084 121.661 120.570 0.012 0.000 2.226 67 I HA -0.279 3.891 4.170 0.000 0.000 0.245 67 I C 2.335 178.452 176.117 -0.001 0.000 1.100 67 I CA 1.104 62.407 61.300 0.006 0.000 1.374 67 I CB -0.147 37.855 38.000 0.004 0.000 1.057 67 I HN 0.112 nan 8.210 nan 0.000 0.413 68 L N 0.062 121.283 121.223 -0.003 0.000 2.131 68 L HA -0.131 4.209 4.340 0.000 0.000 0.206 68 L C 2.797 179.666 176.870 -0.001 0.000 1.087 68 L CA 1.704 56.539 54.840 -0.007 0.000 0.767 68 L CB -0.649 41.405 42.059 -0.009 0.000 0.917 68 L HN 0.396 nan 8.230 nan 0.000 0.441 69 T N -3.078 111.479 114.554 0.005 0.000 2.951 69 T HA -0.015 4.335 4.350 0.000 0.000 0.268 69 T C 1.857 176.561 174.700 0.006 0.000 1.073 69 T CA 0.733 62.839 62.100 0.009 0.000 1.134 69 T CB -0.147 68.729 68.868 0.014 0.000 0.884 69 T HN 0.247 nan 8.240 nan 0.000 0.479 70 A N 1.445 124.268 122.820 0.005 0.000 2.019 70 A HA -0.024 4.296 4.320 0.000 0.000 0.219 70 A C 2.274 179.858 177.584 0.001 0.000 1.164 70 A CA 1.141 53.181 52.037 0.004 0.000 0.644 70 A CB -0.636 18.367 19.000 0.005 0.000 0.805 70 A HN 0.642 nan 8.150 nan 0.000 0.449 71 Q N -0.785 119.013 119.800 -0.003 0.000 2.403 71 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 71 Q C -0.381 175.613 176.000 -0.010 0.000 0.932 71 Q CA 0.071 55.869 55.803 -0.008 0.000 0.945 71 Q CB 0.188 28.919 28.738 -0.012 0.000 1.045 71 Q HN 0.695 nan 8.270 nan 0.000 0.511 72 N N -0.834 117.863 118.700 -0.005 0.000 2.829 72 N HA -0.137 4.603 4.740 0.000 0.000 0.250 72 N C -0.948 174.554 175.510 -0.014 0.000 1.090 72 N CA 0.444 53.491 53.050 -0.005 0.000 0.781 72 N CB -1.721 36.762 38.487 -0.007 0.000 1.124 72 N HN 0.019 nan 8.380 nan 0.000 0.559 73 V N 2.038 121.943 119.914 -0.015 0.000 2.439 73 V HA 0.188 4.308 4.120 0.000 0.000 0.271 73 V C -1.697 174.394 176.094 -0.006 0.000 1.040 73 V CA -0.854 61.430 62.300 -0.027 0.000 1.002 73 V CB 0.867 32.676 31.823 -0.023 0.000 1.000 73 V HN -0.032 nan 8.190 nan 0.000 0.477 74 P HA 0.162 nan 4.420 nan 0.000 0.267 74 P C -0.780 176.593 177.300 0.122 0.000 1.205 74 P CA 0.069 63.206 63.100 0.061 0.000 0.765 74 P CB 0.622 32.358 31.700 0.059 0.000 0.828 75 V N 5.228 125.220 119.914 0.130 0.000 2.380 75 V HA 0.274 4.394 4.120 0.000 0.000 0.286 75 V C -0.053 176.086 176.094 0.074 0.000 1.015 75 V CA -0.550 61.814 62.300 0.108 0.000 0.834 75 V CB 1.375 33.223 31.823 0.043 0.000 1.009 75 V HN 0.387 nan 8.190 nan 0.000 0.428 76 K N 5.234 125.664 120.400 0.050 0.000 2.182 76 K HA 0.661 4.981 4.320 0.000 0.000 0.262 76 K C -0.879 175.423 176.600 -0.496 0.000 0.957 76 K CA -0.483 55.703 56.287 -0.169 0.000 0.842 76 K CB 2.587 34.991 32.500 -0.160 0.000 1.099 76 K HN 0.502 nan 8.250 nan 0.000 0.438 77 L N 1.685 122.680 121.223 -0.380 0.000 2.295 77 L HA 0.341 4.681 4.340 0.000 0.000 0.285 77 L C 0.402 177.033 176.870 -0.397 0.000 1.035 77 L CA -1.026 53.584 54.840 -0.384 0.000 0.806 77 L CB 1.716 43.667 42.059 -0.181 0.000 1.214 77 L HN 0.580 nan 8.230 nan 0.000 0.426 78 C N 3.460 122.516 119.300 -0.406 0.000 2.633 78 C HA -0.003 4.457 4.460 0.000 0.000 0.415 78 C C 1.884 176.850 174.990 -0.040 0.000 1.393 78 C CA -0.274 58.678 59.018 -0.110 0.000 1.700 78 C CB 0.080 27.878 27.740 0.096 0.000 2.541 78 C HN 0.932 nan 8.230 nan 0.000 0.603 79 K N 3.136 123.533 120.400 -0.005 0.000 2.001 79 K HA -0.160 4.160 4.320 0.000 0.000 0.214 79 K C 2.112 178.714 176.600 0.003 0.000 1.050 79 K CA 3.007 59.291 56.287 -0.006 0.000 0.934 79 K CB -0.620 31.882 32.500 0.003 0.000 0.718 79 K HN 0.905 nan 8.250 nan 0.000 0.443 80 T N -1.613 112.951 114.554 0.017 0.000 2.759 80 T HA -0.184 4.166 4.350 0.000 0.000 0.269 80 T C 2.340 177.048 174.700 0.013 0.000 1.042 80 T CA 1.481 63.590 62.100 0.015 0.000 1.140 80 T CB -1.186 67.693 68.868 0.020 0.000 0.864 80 T HN 0.280 nan 8.240 nan 0.000 0.455 81 C N 2.462 121.772 119.300 0.016 0.000 2.462 81 C HA -0.037 4.423 4.460 0.000 0.000 0.278 81 C C 3.416 178.407 174.990 0.001 0.000 1.253 81 C CA 1.362 60.387 59.018 0.012 0.000 1.713 81 C CB -1.478 26.271 27.740 0.015 0.000 2.049 81 C HN 0.844 nan 8.230 nan 0.000 0.477 82 T N -0.409 114.138 114.554 -0.012 0.000 2.788 82 T HA -0.192 4.158 4.350 0.000 0.000 0.268 82 T C 1.219 175.916 174.700 -0.005 0.000 1.044 82 T CA 2.063 64.155 62.100 -0.014 0.000 1.139 82 T CB -0.538 68.315 68.868 -0.026 0.000 0.867 82 T HN 0.469 nan 8.240 nan 0.000 0.454 83 D N 1.748 122.146 120.400 -0.003 0.000 2.117 83 D HA -0.030 4.610 4.640 0.000 0.000 0.197 83 D C 2.452 178.754 176.300 0.002 0.000 0.987 83 D CA 1.493 55.493 54.000 -0.000 0.000 0.829 83 D CB -0.898 39.903 40.800 0.001 0.000 0.961 83 D HN 0.606 nan 8.370 nan 0.000 0.460 84 G N 0.913 109.716 108.800 0.005 0.000 2.448 84 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 84 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 84 G C 1.455 176.359 174.900 0.007 0.000 1.127 84 G CA 0.173 45.277 45.100 0.007 0.000 0.766 84 G HN 0.250 nan 8.290 nan 0.000 0.552 85 R N 0.086 120.590 120.500 0.006 0.000 2.393 85 R HA 0.235 4.575 4.340 0.000 0.000 0.244 85 R C 1.400 177.704 176.300 0.006 0.000 0.920 85 R CA 0.389 56.494 56.100 0.008 0.000 1.076 85 R CB 0.185 30.491 30.300 0.010 0.000 1.119 85 R HN 0.287 nan 8.270 nan 0.000 0.524 86 G N 2.068 110.870 108.800 0.004 0.000 2.249 86 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 86 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 86 G C 0.532 175.434 174.900 0.003 0.000 1.036 86 G CA 0.255 45.357 45.100 0.003 0.000 0.824 86 G HN 0.425 nan 8.290 nan 0.000 0.504 87 I N -0.260 120.310 120.570 0.001 0.000 4.070 87 I HA 0.007 4.177 4.170 0.000 0.000 0.328 87 I C 2.458 178.572 176.117 -0.004 0.000 1.298 87 I CA 0.737 62.037 61.300 -0.000 0.000 1.173 87 I CB 0.079 38.079 38.000 -0.001 0.000 1.051 87 I HN 0.213 nan 8.210 nan 0.000 0.409 88 S N 0.904 116.600 115.700 -0.006 0.000 2.374 88 S HA -0.203 4.267 4.470 0.000 0.000 0.227 88 S C 1.972 176.569 174.600 -0.005 0.000 1.037 88 S CA 2.387 60.583 58.200 -0.008 0.000 1.024 88 S CB -0.358 62.838 63.200 -0.006 0.000 0.861 88 S HN 0.603 nan 8.310 nan 0.000 0.456 89 T N -0.202 114.351 114.554 -0.002 0.000 3.107 89 T HA 0.370 4.720 4.350 0.000 0.000 0.249 89 T C 0.550 175.251 174.700 0.001 0.000 1.096 89 T CA -0.112 61.988 62.100 -0.000 0.000 1.012 89 T CB -0.261 68.608 68.868 0.001 0.000 0.977 89 T HN 0.122 nan 8.240 nan 0.000 0.527 90 L N 1.207 122.431 121.223 0.001 0.000 2.456 90 L HA 0.415 4.755 4.340 0.000 0.000 0.257 90 L C -2.295 174.577 176.870 0.004 0.000 1.162 90 L CA -2.515 52.327 54.840 0.003 0.000 0.808 90 L CB 0.128 42.190 42.059 0.005 0.000 1.136 90 L HN -0.088 nan 8.230 nan 0.000 0.466 91 P HA 0.169 nan 4.420 nan 0.000 0.276 91 P C -0.929 176.376 177.300 0.008 0.000 1.264 91 P CA -0.240 62.864 63.100 0.007 0.000 0.769 91 P CB 0.488 32.193 31.700 0.008 0.000 0.840 92 L N 3.990 125.217 121.223 0.007 0.000 2.375 92 L HA 0.418 4.758 4.340 0.000 0.000 0.268 92 L C 0.981 177.858 176.870 0.011 0.000 1.058 92 L CA -0.904 53.940 54.840 0.007 0.000 0.803 92 L CB 0.373 42.432 42.059 0.000 0.000 1.212 92 L HN 0.342 nan 8.230 nan 0.000 0.451 93 I N 1.410 121.988 120.570 0.014 0.000 2.948 93 I HA -0.111 4.059 4.170 0.000 0.000 0.290 93 I C 1.468 177.594 176.117 0.014 0.000 1.226 93 I CA -0.170 61.140 61.300 0.017 0.000 1.413 93 I CB 0.289 38.302 38.000 0.022 0.000 1.352 93 I HN 0.601 nan 8.210 nan 0.000 0.597 94 D N 4.407 124.816 120.400 0.015 0.000 2.417 94 D HA -0.244 4.396 4.640 0.000 0.000 0.311 94 D C 1.825 178.134 176.300 0.015 0.000 1.408 94 D CA 2.065 56.073 54.000 0.014 0.000 1.205 94 D CB -0.700 40.109 40.800 0.014 0.000 1.989 94 D HN 0.869 nan 8.370 nan 0.000 0.643 95 G N 0.240 109.050 108.800 0.016 0.000 2.568 95 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 95 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 95 G C 0.750 175.663 174.900 0.022 0.000 1.104 95 G CA 0.478 45.590 45.100 0.020 0.000 0.738 95 G HN 0.233 nan 8.290 nan 0.000 0.574 96 V N 0.573 120.496 119.914 0.015 0.000 2.673 96 V HA 0.247 4.367 4.120 0.000 0.000 0.303 96 V C 0.205 176.300 176.094 0.002 0.000 1.046 96 V CA 0.405 62.709 62.300 0.006 0.000 1.126 96 V CB 0.997 32.819 31.823 -0.002 0.000 0.934 96 V HN 0.414 nan 8.190 nan 0.000 0.487 97 E N 3.296 123.492 120.200 -0.007 0.000 2.446 97 E HA 0.533 4.883 4.350 0.000 0.000 0.276 97 E C -1.215 175.355 176.600 -0.050 0.000 0.969 97 E CA -0.982 55.410 56.400 -0.012 0.000 0.800 97 E CB 2.582 32.291 29.700 0.016 0.000 1.341 97 E HN 0.494 nan 8.360 nan 0.000 0.460 98 I N 2.083 122.627 120.570 -0.043 0.000 2.291 98 I HA 0.313 4.484 4.170 0.000 0.000 0.292 98 I C 0.530 176.612 176.117 -0.058 0.000 1.064 98 I CA -0.039 61.222 61.300 -0.065 0.000 1.269 98 I CB 0.710 38.686 38.000 -0.039 0.000 1.418 98 I HN 0.470 nan 8.210 nan 0.000 0.485 99 G N 4.053 112.792 108.800 -0.102 0.000 2.753 99 G HA2 0.755 4.715 3.960 0.000 0.000 0.285 99 G HA3 0.755 4.715 3.960 0.000 0.000 0.285 99 G C -0.556 174.357 174.900 0.022 0.000 1.344 99 G CA -0.340 44.732 45.100 -0.046 0.000 1.050 99 G HN 0.491 nan 8.290 nan 0.000 0.532 100 T N -2.408 112.181 114.554 0.058 0.000 2.906 100 T HA 0.388 4.738 4.350 0.000 0.000 0.295 100 T C 1.084 175.793 174.700 0.014 0.000 1.061 100 T CA -0.523 61.610 62.100 0.055 0.000 1.000 100 T CB 1.732 70.596 68.868 -0.007 0.000 1.103 100 T HN 0.517 nan 8.240 nan 0.000 0.486 101 L N 2.507 123.727 121.223 -0.005 0.000 2.051 101 L HA -0.091 4.249 4.340 0.000 0.000 0.214 101 L C 2.395 179.145 176.870 -0.200 0.000 1.076 101 L CA 1.867 56.626 54.840 -0.134 0.000 0.758 101 L CB -0.948 41.066 42.059 -0.075 0.000 0.890 101 L HN 0.716 nan 8.230 nan 0.000 0.433 102 V N -0.187 119.651 119.914 -0.127 0.000 2.380 102 V HA -0.353 3.767 4.120 0.000 0.000 0.251 102 V C 2.618 178.607 176.094 -0.175 0.000 1.063 102 V CA 2.179 64.408 62.300 -0.119 0.000 1.055 102 V CB -0.685 31.095 31.823 -0.071 0.000 0.657 102 V HN 0.665 nan 8.190 nan 0.000 0.455 103 E N -0.291 119.764 120.200 -0.240 0.000 2.046 103 E HA -0.181 4.169 4.350 0.000 0.000 0.190 103 E C 2.338 178.556 176.600 -0.637 0.000 0.982 103 E CA 1.059 57.220 56.400 -0.398 0.000 0.800 103 E CB -0.114 29.326 29.700 -0.433 0.000 0.756 103 E HN 0.544 nan 8.360 nan 0.000 0.449 104 L N 0.776 121.548 121.223 -0.752 0.000 2.012 104 L HA -0.095 4.246 4.340 0.000 0.000 0.210 104 L C 1.069 177.709 176.870 -0.383 0.000 1.073 104 L CA 1.228 55.560 54.840 -0.845 0.000 0.748 104 L CB -0.335 40.944 42.059 -1.300 0.000 0.891 104 L HN 0.136 nan 8.230 nan 0.000 0.431 105 A N -0.398 122.240 122.820 -0.303 0.000 2.990 105 A HA 0.185 4.505 4.320 0.000 0.000 0.282 105 A C 0.716 178.240 177.584 -0.100 0.000 1.688 105 A CA 0.364 52.307 52.037 -0.158 0.000 1.391 105 A CB 0.072 18.992 19.000 -0.134 0.000 1.112 105 A HN 0.695 nan 8.150 nan 0.000 0.588 106 Q N -0.278 119.500 119.800 -0.037 0.000 2.648 106 Q HA -0.101 4.239 4.340 0.000 0.000 0.172 106 Q C 0.483 176.590 176.000 0.179 0.000 0.693 106 Q CA 0.043 55.872 55.803 0.043 0.000 0.825 106 Q CB -0.588 28.161 28.738 0.017 0.000 1.055 106 Q HN 0.611 nan 8.270 nan 0.000 0.371 107 W N 2.100 123.371 121.300 -0.049 0.000 2.342 107 W HA -0.026 4.635 4.660 0.000 0.000 0.297 107 W C 2.064 178.557 176.519 -0.042 0.000 1.213 107 W CA 2.205 59.531 57.345 -0.033 0.000 1.251 107 W CB -0.968 28.476 29.460 -0.026 0.000 1.136 107 W HN 0.289 nan 8.180 nan 0.000 0.526 108 T N 0.800 115.460 114.554 0.176 0.000 2.708 108 T HA -0.175 4.175 4.350 0.000 0.000 0.266 108 T C 2.085 176.812 174.700 0.045 0.000 1.037 108 T CA 1.436 63.579 62.100 0.071 0.000 1.146 108 T CB -0.643 68.228 68.868 0.004 0.000 0.865 108 T HN 0.025 nan 8.240 nan 0.000 0.435 109 L N 1.423 122.671 121.223 0.042 0.000 2.141 109 L HA -0.023 4.317 4.340 0.000 0.000 0.209 109 L C 2.009 178.896 176.870 0.029 0.000 1.094 109 L CA 1.051 55.906 54.840 0.025 0.000 0.763 109 L CB -0.315 41.756 42.059 0.019 0.000 0.908 109 L HN 0.312 nan 8.230 nan 0.000 0.437 110 S N -1.340 114.389 115.700 0.048 0.000 2.537 110 S HA 0.567 5.037 4.470 0.000 0.000 0.246 110 S C 0.157 174.763 174.600 0.009 0.000 1.036 110 S CA -0.437 57.781 58.200 0.030 0.000 1.041 110 S CB 0.309 63.534 63.200 0.042 0.000 0.799 110 S HN 0.153 nan 8.310 nan 0.000 0.456 111 A N 0.598 123.424 122.820 0.009 0.000 2.386 111 A HA 0.657 4.977 4.320 0.000 0.000 0.311 111 A C 0.301 177.877 177.584 -0.012 0.000 1.068 111 A CA -0.700 51.331 52.037 -0.011 0.000 0.743 111 A CB 1.016 20.015 19.000 -0.002 0.000 1.258 111 A HN 0.209 nan 8.150 nan 0.000 0.429 112 D N 0.683 121.070 120.400 -0.022 0.000 2.123 112 D HA 0.017 4.657 4.640 0.000 0.000 0.200 112 D C 0.205 176.494 176.300 -0.020 0.000 0.976 112 D CA 1.460 55.448 54.000 -0.020 0.000 0.831 112 D CB 0.277 41.063 40.800 -0.022 0.000 0.974 112 D HN 0.502 nan 8.370 nan 0.000 0.469 113 K N -0.142 120.245 120.400 -0.022 0.000 2.426 113 K HA 0.543 4.863 4.320 0.000 0.000 0.251 113 K C -1.437 175.152 176.600 -0.019 0.000 0.941 113 K CA -0.601 55.672 56.287 -0.023 0.000 0.808 113 K CB 3.615 36.099 32.500 -0.026 0.000 1.265 113 K HN -0.311 nan 8.250 nan 0.000 0.432 114 V N 3.890 123.789 119.914 -0.025 0.000 2.462 114 V HA 0.272 4.392 4.120 0.000 0.000 0.288 114 V C -1.292 174.769 176.094 -0.056 0.000 1.020 114 V CA -0.928 61.361 62.300 -0.018 0.000 0.857 114 V CB 1.232 33.051 31.823 -0.006 0.000 1.013 114 V HN 0.512 nan 8.190 nan 0.000 0.431 115 L N 4.748 125.933 121.223 -0.064 0.000 2.276 115 L HA 0.594 4.934 4.340 0.000 0.000 0.286 115 L C 0.746 177.510 176.870 -0.176 0.000 1.061 115 L CA 0.153 54.886 54.840 -0.178 0.000 0.807 115 L CB 1.231 43.199 42.059 -0.152 0.000 1.177 115 L HN 0.820 nan 8.230 nan 0.000 0.429 116 T N 0.339 114.730 114.554 -0.272 0.000 2.963 116 T HA 0.599 4.949 4.350 0.000 0.000 0.343 116 T C -0.026 174.542 174.700 -0.219 0.000 1.146 116 T CA -0.493 61.517 62.100 -0.150 0.000 1.016 116 T CB -0.026 68.793 68.868 -0.083 0.000 1.046 116 T HN 0.034 nan 8.240 nan 0.000 0.496 117 F N 0.000 119.963 119.950 0.022 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.007 58.000 0.012 0.000 1.383 117 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574