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 3ghj_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKGLFEVAVK VKNLEKSSQF YTEILGFEAG LLDSARRWNF LWVSGRAGXV DATA SEQUENCE VLQEEKENWQ QQHFSFRVEK SEIEPLKKAL ESKGVSVHGP VNQEWXQAVS DATA SEQUENCE LYFADPNGHA LEFTAL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.130 176.117 0.022 0.000 1.063 5 I CA 0.000 61.309 61.300 0.015 0.000 1.566 5 I CB 0.000 38.011 38.000 0.018 0.000 1.214 6 K N 3.114 123.530 120.400 0.026 0.000 2.361 6 K HA 0.538 4.859 4.320 0.002 0.000 0.194 6 K C 0.611 177.238 176.600 0.046 0.000 1.032 6 K CA 0.434 56.740 56.287 0.032 0.000 1.048 6 K CB 1.172 33.690 32.500 0.029 0.000 0.842 6 K HN 0.915 nan 8.250 nan 0.000 0.526 7 G N 0.650 109.483 108.800 0.055 0.000 2.343 7 G HA2 0.129 4.090 3.960 0.002 0.000 0.289 7 G HA3 0.129 4.090 3.960 0.002 0.000 0.289 7 G C -2.178 172.769 174.900 0.078 0.000 1.295 7 G CA -0.980 44.158 45.100 0.064 0.000 0.869 7 G HN 0.001 nan 8.290 nan 0.000 0.522 8 L N 0.702 121.967 121.223 0.071 0.000 2.276 8 L HA 0.757 5.098 4.340 0.002 0.000 0.286 8 L C 0.671 177.607 176.870 0.110 0.000 1.061 8 L CA -0.422 54.455 54.840 0.062 0.000 0.807 8 L CB 1.003 43.065 42.059 0.005 0.000 1.177 8 L HN 0.633 nan 8.230 nan 0.000 0.429 9 F N 3.358 123.294 119.950 -0.024 0.000 2.399 9 F HA 0.321 4.849 4.527 0.002 0.000 0.282 9 F C 0.632 176.399 175.800 -0.055 0.000 1.027 9 F CA 0.577 58.567 58.000 -0.016 0.000 1.333 9 F CB 0.329 39.328 39.000 -0.002 0.000 1.132 9 F HN 0.609 nan 8.300 nan 0.000 0.590 10 E N 0.433 120.497 120.200 -0.225 0.000 2.383 10 E HA 0.504 4.855 4.350 0.002 0.000 0.275 10 E C -2.053 174.376 176.600 -0.285 0.000 0.918 10 E CA -0.841 55.331 56.400 -0.380 0.000 0.764 10 E CB 2.597 32.111 29.700 -0.311 0.000 1.252 10 E HN -0.017 nan 8.360 nan 0.000 0.449 11 V N 1.732 121.411 119.914 -0.391 0.000 2.733 11 V HA 0.742 4.863 4.120 0.002 0.000 0.306 11 V C -1.133 174.654 176.094 -0.510 0.000 1.084 11 V CA -0.133 61.898 62.300 -0.449 0.000 0.905 11 V CB 1.515 32.960 31.823 -0.630 0.000 1.010 11 V HN 0.898 nan 8.190 nan 0.000 0.424 12 A N 6.000 128.547 122.820 -0.455 0.000 2.366 12 A HA 0.730 5.051 4.320 0.002 0.000 0.272 12 A C -0.573 176.715 177.584 -0.493 0.000 1.135 12 A CA -0.286 51.448 52.037 -0.506 0.000 0.804 12 A CB 0.863 19.571 19.000 -0.487 0.000 1.064 12 A HN 1.173 nan 8.150 nan 0.000 0.499 13 V N 4.778 124.401 119.914 -0.486 0.000 2.378 13 V HA 0.245 4.366 4.120 0.002 0.000 0.288 13 V C -0.332 175.616 176.094 -0.243 0.000 1.016 13 V CA -1.039 61.040 62.300 -0.368 0.000 0.840 13 V CB 1.489 33.124 31.823 -0.312 0.000 0.994 13 V HN 0.832 nan 8.190 nan 0.000 0.431 14 K N 4.265 124.573 120.400 -0.153 0.000 2.339 14 K HA 0.441 4.762 4.320 0.002 0.000 0.286 14 K C -0.242 176.447 176.600 0.148 0.000 1.050 14 K CA -0.029 56.236 56.287 -0.037 0.000 0.956 14 K CB 1.580 34.058 32.500 -0.036 0.000 0.990 14 K HN 0.666 nan 8.250 nan 0.000 0.475 15 V N -0.184 119.783 119.914 0.088 0.000 2.823 15 V HA 0.412 4.533 4.120 0.002 0.000 0.312 15 V C 0.874 177.038 176.094 0.116 0.000 1.072 15 V CA -0.918 61.462 62.300 0.134 0.000 0.937 15 V CB 2.208 34.095 31.823 0.106 0.000 1.013 15 V HN 0.485 nan 8.190 nan 0.000 0.430 16 K N 1.599 122.073 120.400 0.122 0.000 2.155 16 K HA 0.099 4.420 4.320 0.002 0.000 0.203 16 K C 0.497 177.143 176.600 0.078 0.000 1.052 16 K CA 1.017 57.364 56.287 0.099 0.000 0.948 16 K CB -0.063 32.484 32.500 0.078 0.000 0.728 16 K HN 0.816 nan 8.250 nan 0.000 0.448 17 N N 0.621 119.369 118.700 0.079 0.000 2.533 17 N HA 0.023 4.764 4.740 0.002 0.000 0.289 17 N C 0.336 175.900 175.510 0.090 0.000 1.103 17 N CA -0.111 52.984 53.050 0.075 0.000 0.877 17 N CB 1.407 39.931 38.487 0.063 0.000 1.419 17 N HN -0.167 nan 8.380 nan 0.000 0.517 18 L N 4.100 125.376 121.223 0.088 0.000 2.042 18 L HA -0.045 4.296 4.340 0.002 0.000 0.210 18 L C 1.633 178.567 176.870 0.106 0.000 1.076 18 L CA 2.089 56.986 54.840 0.094 0.000 0.749 18 L CB -0.166 41.950 42.059 0.095 0.000 0.893 18 L HN 0.584 nan 8.230 nan 0.000 0.432 19 E N -0.360 119.898 120.200 0.097 0.000 2.047 19 E HA -0.175 4.176 4.350 0.002 0.000 0.191 19 E C 2.189 178.859 176.600 0.117 0.000 0.987 19 E CA 1.379 57.838 56.400 0.099 0.000 0.799 19 E CB -0.168 29.580 29.700 0.079 0.000 0.752 19 E HN 0.424 nan 8.360 nan 0.000 0.449 20 K N 0.047 120.513 120.400 0.110 0.000 2.097 20 K HA -0.002 4.319 4.320 0.002 0.000 0.205 20 K C 2.318 179.028 176.600 0.184 0.000 1.050 20 K CA 1.236 57.596 56.287 0.123 0.000 0.938 20 K CB -0.086 32.467 32.500 0.089 0.000 0.718 20 K HN -0.047 nan 8.250 nan 0.000 0.442 21 S N 0.661 116.480 115.700 0.198 0.000 2.371 21 S HA -0.070 4.401 4.470 0.002 0.000 0.224 21 S C 2.045 176.899 174.600 0.423 0.000 1.029 21 S CA 1.032 59.425 58.200 0.321 0.000 0.978 21 S CB -0.054 63.313 63.200 0.279 0.000 0.833 21 S HN 0.208 nan 8.310 nan 0.000 0.466 22 S N 1.793 117.654 115.700 0.268 0.000 2.370 22 S HA -0.181 4.290 4.470 0.002 0.000 0.226 22 S C 1.973 176.722 174.600 0.249 0.000 1.033 22 S CA 1.152 59.500 58.200 0.247 0.000 1.011 22 S CB -0.352 62.946 63.200 0.163 0.000 0.852 22 S HN 0.537 nan 8.310 nan 0.000 0.457 23 Q N -0.360 119.565 119.800 0.208 0.000 2.084 23 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 23 Q C 1.918 178.012 176.000 0.156 0.000 0.978 23 Q CA 1.522 57.418 55.803 0.155 0.000 0.844 23 Q CB -0.298 28.516 28.738 0.127 0.000 0.898 23 Q HN 0.602 nan 8.270 nan 0.000 0.426 24 F N -0.128 119.864 119.950 0.070 0.000 2.075 24 F HA -0.249 4.279 4.527 0.002 0.000 0.297 24 F C 1.655 177.382 175.800 -0.120 0.000 1.113 24 F CA 1.431 59.410 58.000 -0.034 0.000 1.218 24 F CB -0.214 38.754 39.000 -0.054 0.000 0.984 24 F HN 0.005 nan 8.300 nan 0.000 0.472 25 Y N 0.456 120.870 120.300 0.189 0.000 2.293 25 Y HA -0.176 4.374 4.550 0.002 0.000 0.291 25 Y C 2.806 178.595 175.900 -0.185 0.000 1.137 25 Y CA 1.805 59.896 58.100 -0.015 0.000 1.202 25 Y CB -0.949 37.656 38.460 0.240 0.000 0.990 25 Y HN 0.246 nan 8.280 nan 0.000 0.537 26 T N -3.201 111.406 114.554 0.088 0.000 2.901 26 T HA -0.033 4.318 4.350 0.002 0.000 0.252 26 T C 1.539 176.202 174.700 -0.062 0.000 1.035 26 T CA 1.121 63.253 62.100 0.053 0.000 1.142 26 T CB -0.211 68.727 68.868 0.117 0.000 0.869 26 T HN 0.307 nan 8.240 nan 0.000 0.442 27 E N 0.651 120.797 120.200 -0.090 0.000 2.140 27 E HA 0.217 4.568 4.350 0.002 0.000 0.191 27 E C 2.124 178.592 176.600 -0.219 0.000 0.973 27 E CA 0.545 56.877 56.400 -0.113 0.000 0.829 27 E CB 0.048 29.710 29.700 -0.063 0.000 0.781 27 E HN 0.505 nan 8.360 nan 0.000 0.466 28 I N 0.570 120.906 120.570 -0.390 0.000 2.512 28 I HA -0.116 4.055 4.170 0.002 0.000 0.247 28 I C 2.067 177.849 176.117 -0.558 0.000 1.094 28 I CA 0.682 61.663 61.300 -0.532 0.000 1.427 28 I CB 0.058 37.544 38.000 -0.856 0.000 1.149 28 I HN 0.059 nan 8.210 nan 0.000 0.438 29 L N 0.525 121.310 121.223 -0.729 0.000 2.418 29 L HA 0.166 4.507 4.340 0.002 0.000 0.218 29 L C 1.515 178.027 176.870 -0.597 0.000 1.125 29 L CA 0.741 55.124 54.840 -0.762 0.000 0.835 29 L CB -0.440 40.861 42.059 -1.264 0.000 0.953 29 L HN 0.541 nan 8.230 nan 0.000 0.454 30 G N -0.257 108.319 108.800 -0.374 0.000 2.136 30 G HA2 -0.272 3.689 3.960 0.002 0.000 0.242 30 G HA3 -0.272 3.689 3.960 0.002 0.000 0.242 30 G C 0.119 175.092 174.900 0.122 0.000 0.989 30 G CA -0.399 44.636 45.100 -0.108 0.000 0.682 30 G HN 0.083 nan 8.290 nan 0.000 0.522 31 F N 1.187 121.152 119.950 0.024 0.000 2.496 31 F HA 0.484 5.013 4.527 0.002 0.000 0.344 31 F C 1.129 176.996 175.800 0.112 0.000 1.155 31 F CA -0.969 57.078 58.000 0.079 0.000 1.302 31 F CB 0.409 39.477 39.000 0.112 0.000 1.159 31 F HN 0.189 nan 8.300 nan 0.000 0.595 32 E N 0.313 120.730 120.200 0.361 0.000 2.222 32 E HA 0.586 4.937 4.350 0.002 0.000 0.272 32 E C -0.536 176.253 176.600 0.315 0.000 0.982 32 E CA -1.085 55.484 56.400 0.282 0.000 0.842 32 E CB 1.604 31.447 29.700 0.239 0.000 1.144 32 E HN 0.668 nan 8.360 nan 0.000 0.397 33 A N 1.449 124.419 122.820 0.250 0.000 2.531 33 A HA 0.362 4.683 4.320 0.002 0.000 0.236 33 A C 0.685 178.479 177.584 0.350 0.000 1.062 33 A CA 0.818 53.001 52.037 0.243 0.000 0.760 33 A CB 0.270 19.377 19.000 0.178 0.000 0.995 33 A HN 0.790 nan 8.150 nan 0.000 0.501 34 G N 0.032 109.010 108.800 0.298 0.000 2.474 34 G HA2 0.438 4.399 3.960 0.002 0.000 0.182 34 G HA3 0.438 4.399 3.960 0.002 0.000 0.182 34 G C -0.531 174.500 174.900 0.218 0.000 1.702 34 G CA 0.494 45.794 45.100 0.334 0.000 0.708 34 G HN 1.189 nan 8.290 nan 0.000 0.753 35 L N 0.913 122.247 121.223 0.185 0.000 2.404 35 L HA 0.739 5.080 4.340 0.002 0.000 0.272 35 L C -1.613 175.421 176.870 0.273 0.000 0.980 35 L CA -0.864 54.070 54.840 0.158 0.000 0.836 35 L CB 1.826 43.867 42.059 -0.030 0.000 1.238 35 L HN 0.226 nan 8.230 nan 0.000 0.408 36 L N 4.789 126.130 121.223 0.197 0.000 2.255 36 L HA 0.498 4.839 4.340 0.002 0.000 0.289 36 L C -0.644 176.328 176.870 0.170 0.000 1.046 36 L CA 0.263 55.219 54.840 0.193 0.000 0.816 36 L CB 0.814 42.958 42.059 0.141 0.000 1.197 36 L HN 0.647 nan 8.230 nan 0.000 0.427 37 D N 2.467 122.995 120.400 0.213 0.000 2.499 37 D HA 0.183 4.824 4.640 0.002 0.000 0.225 37 D C 0.612 176.965 176.300 0.089 0.000 1.124 37 D CA 0.069 54.151 54.000 0.136 0.000 0.938 37 D CB 1.006 41.901 40.800 0.158 0.000 1.014 37 D HN 0.605 nan 8.370 nan 0.000 0.517 38 S N 1.311 117.051 115.700 0.067 0.000 2.469 38 S HA -0.092 4.379 4.470 0.002 0.000 0.238 38 S C 1.811 176.425 174.600 0.023 0.000 0.998 38 S CA 0.824 59.056 58.200 0.055 0.000 0.957 38 S CB 0.226 63.456 63.200 0.049 0.000 0.764 38 S HN 0.624 nan 8.310 nan 0.000 0.514 39 A N 2.259 125.074 122.820 -0.007 0.000 1.832 39 A HA 0.010 4.331 4.320 0.002 0.000 0.214 39 A C 2.069 179.605 177.584 -0.081 0.000 1.204 39 A CA 0.834 52.846 52.037 -0.041 0.000 0.606 39 A CB -0.355 18.610 19.000 -0.059 0.000 0.849 39 A HN 0.371 nan 8.150 nan 0.000 0.445 40 R N -1.558 118.838 120.500 -0.173 0.000 2.307 40 R HA 0.057 4.398 4.340 0.002 0.000 0.199 40 R C -0.252 175.966 176.300 -0.136 0.000 1.000 40 R CA 0.187 56.087 56.100 -0.333 0.000 1.023 40 R CB 0.109 29.890 30.300 -0.866 0.000 0.908 40 R HN 0.312 nan 8.270 nan 0.000 0.473 41 R N -0.555 119.961 120.500 0.027 0.000 3.332 41 R HA -0.149 4.193 4.340 0.002 0.000 0.263 41 R C -1.550 174.997 176.300 0.412 0.000 1.053 41 R CA 0.669 56.874 56.100 0.176 0.000 0.705 41 R CB -2.149 28.245 30.300 0.157 0.000 1.166 41 R HN 0.158 nan 8.270 nan 0.000 0.427 42 W N 0.271 121.564 121.300 -0.011 0.000 2.761 42 W HA 0.523 5.184 4.660 0.001 0.000 0.340 42 W C 0.378 176.861 176.519 -0.060 0.000 1.072 42 W CA -1.123 56.161 57.345 -0.103 0.000 1.215 42 W CB 1.072 30.437 29.460 -0.158 0.000 1.420 42 W HN -0.042 nan 8.180 nan 0.000 0.519 43 N N 1.844 120.563 118.700 0.032 0.000 2.461 43 N HA 0.362 5.103 4.740 0.002 0.000 0.284 43 N C -1.837 173.617 175.510 -0.093 0.000 1.049 43 N CA -0.562 52.528 53.050 0.068 0.000 0.889 43 N CB 0.646 39.175 38.487 0.071 0.000 1.365 43 N HN 0.072 nan 8.380 nan 0.000 0.499 44 F N 3.494 123.431 119.950 -0.022 0.000 2.404 44 F HA 0.444 4.972 4.527 0.001 0.000 0.358 44 F C 0.340 176.029 175.800 -0.186 0.000 1.120 44 F CA -0.448 57.464 58.000 -0.147 0.000 1.144 44 F CB 0.685 39.590 39.000 -0.159 0.000 1.133 44 F HN 0.148 nan 8.300 nan 0.000 0.495 45 L N 2.659 123.826 121.223 -0.094 0.000 2.346 45 L HA 0.486 4.827 4.340 0.002 0.000 0.274 45 L C -1.001 175.764 176.870 -0.175 0.000 1.007 45 L CA -0.882 53.942 54.840 -0.027 0.000 0.818 45 L CB 1.767 43.901 42.059 0.124 0.000 1.284 45 L HN 0.562 nan 8.230 nan 0.000 0.424 46 W N 1.933 123.240 121.300 0.011 0.000 2.365 46 W HA 0.542 5.203 4.660 0.001 0.000 0.316 46 W C -0.496 175.894 176.519 -0.215 0.000 1.164 46 W CA -0.514 56.785 57.345 -0.076 0.000 1.204 46 W CB 1.484 30.949 29.460 0.009 0.000 1.213 46 W HN 0.031 nan 8.180 nan 0.000 0.539 47 V N 3.386 123.239 119.914 -0.102 0.000 2.398 47 V HA 0.224 4.345 4.120 0.002 0.000 0.286 47 V C 0.531 176.613 176.094 -0.019 0.000 1.026 47 V CA -0.961 61.134 62.300 -0.342 0.000 0.868 47 V CB 1.128 32.609 31.823 -0.570 0.000 0.982 47 V HN 0.710 nan 8.190 nan 0.000 0.443 48 S N 3.912 119.631 115.700 0.031 0.000 3.628 48 S HA -0.182 4.289 4.470 0.002 0.000 0.373 48 S C 1.244 175.875 174.600 0.052 0.000 0.968 48 S CA 1.313 59.545 58.200 0.053 0.000 1.215 48 S CB -1.203 62.026 63.200 0.049 0.000 0.912 48 S HN 2.466 nan 8.310 nan 0.000 0.495 49 G N 1.630 110.454 108.800 0.040 0.000 3.487 49 G HA2 -0.343 3.619 3.960 0.002 0.000 0.295 49 G HA3 -0.343 3.619 3.960 0.002 0.000 0.295 49 G C 0.232 175.060 174.900 -0.120 0.000 1.454 49 G CA 0.457 45.524 45.100 -0.056 0.000 1.039 49 G HN 0.835 nan 8.290 nan 0.000 0.624 50 R N 0.937 121.407 120.500 -0.050 0.000 2.600 50 R HA 0.586 4.927 4.340 0.002 0.000 0.392 50 R C 2.078 178.606 176.300 0.380 0.000 1.032 50 R CA 0.734 56.872 56.100 0.063 0.000 1.139 50 R CB 0.636 30.841 30.300 -0.158 0.000 1.400 50 R HN 0.568 nan 8.270 nan 0.000 0.566 51 A N 0.587 123.569 122.820 0.270 0.000 2.016 51 A HA 0.240 4.561 4.320 0.002 0.000 0.217 51 A C 1.015 178.770 177.584 0.286 0.000 1.162 51 A CA 1.295 53.486 52.037 0.256 0.000 0.662 51 A CB 0.230 19.313 19.000 0.137 0.000 0.812 51 A HN 0.361 nan 8.150 nan 0.000 0.450 55 V N 4.764 124.370 119.914 -0.513 0.000 2.293 55 V HA 0.474 4.595 4.120 0.002 0.000 0.275 55 V C 0.167 175.876 176.094 -0.642 0.000 1.021 55 V CA -0.453 61.435 62.300 -0.686 0.000 0.815 55 V CB 1.094 32.382 31.823 -0.892 0.000 1.025 55 V HN 0.791 nan 8.190 nan 0.000 0.448 56 L N 5.196 126.112 121.223 -0.511 0.000 2.367 56 L HA 0.467 4.809 4.340 0.002 0.000 0.275 56 L C 0.138 176.761 176.870 -0.411 0.000 1.129 56 L CA 0.033 54.637 54.840 -0.393 0.000 0.839 56 L CB 0.519 42.433 42.059 -0.241 0.000 1.133 56 L HN 0.631 nan 8.230 nan 0.000 0.453 57 Q N 2.985 122.545 119.800 -0.400 0.000 2.309 57 Q HA 0.263 4.605 4.340 0.002 0.000 0.270 57 Q C -0.917 175.027 176.000 -0.095 0.000 1.023 57 Q CA -0.517 55.036 55.803 -0.416 0.000 0.758 57 Q CB 2.752 31.005 28.738 -0.808 0.000 1.247 57 Q HN 0.480 nan 8.270 nan 0.000 0.455 58 E N 2.873 123.115 120.200 0.071 0.000 2.324 58 E HA 0.028 4.379 4.350 0.002 0.000 0.271 58 E C -0.912 175.745 176.600 0.096 0.000 1.028 58 E CA 0.079 56.533 56.400 0.090 0.000 0.890 58 E CB 0.593 30.361 29.700 0.114 0.000 1.004 58 E HN 0.558 nan 8.360 nan 0.000 0.431 59 E N 3.415 123.662 120.200 0.079 0.000 2.281 59 E HA 0.217 4.568 4.350 0.002 0.000 0.266 59 E C -0.594 176.059 176.600 0.089 0.000 0.893 59 E CA -0.758 55.690 56.400 0.080 0.000 0.798 59 E CB 1.470 31.205 29.700 0.058 0.000 1.245 59 E HN 0.295 nan 8.360 nan 0.000 0.410 60 K N 1.874 122.322 120.400 0.080 0.000 2.400 60 K HA 0.107 4.428 4.320 0.002 0.000 0.194 60 K C -0.016 176.632 176.600 0.080 0.000 1.033 60 K CA 0.503 56.836 56.287 0.076 0.000 1.021 60 K CB 0.355 32.891 32.500 0.059 0.000 0.808 60 K HN 0.563 nan 8.250 nan 0.000 0.505 61 E N 0.783 121.031 120.200 0.081 0.000 2.299 61 E HA 0.129 4.480 4.350 0.002 0.000 0.260 61 E C -0.705 175.956 176.600 0.101 0.000 0.944 61 E CA -1.061 55.389 56.400 0.082 0.000 0.815 61 E CB 0.919 30.655 29.700 0.059 0.000 1.252 61 E HN -0.087 nan 8.360 nan 0.000 0.418 62 N N 0.763 119.526 118.700 0.106 0.000 2.641 62 N HA -0.204 4.537 4.740 0.002 0.000 0.267 62 N C -1.534 174.059 175.510 0.138 0.000 1.087 62 N CA 0.276 53.388 53.050 0.103 0.000 0.731 62 N CB -1.017 37.504 38.487 0.056 0.000 0.886 62 N HN 0.581 nan 8.380 nan 0.000 0.547 63 W N 1.994 123.301 121.300 0.012 0.000 2.253 63 W HA 0.398 5.059 4.660 0.002 0.000 0.322 63 W C 0.519 177.056 176.519 0.029 0.000 1.342 63 W CA 0.017 57.372 57.345 0.017 0.000 1.218 63 W CB 0.422 29.876 29.460 -0.010 0.000 1.205 63 W HN 0.435 nan 8.180 nan 0.000 0.551 64 Q N 4.474 123.844 119.800 -0.716 0.000 2.289 64 Q HA 0.147 4.488 4.340 0.002 0.000 0.270 64 Q C -0.905 174.380 176.000 -1.191 0.000 1.038 64 Q CA -0.790 54.559 55.803 -0.757 0.000 0.812 64 Q CB 1.758 30.305 28.738 -0.319 0.000 1.300 64 Q HN 0.613 nan 8.270 nan 0.000 0.427 65 Q N 2.244 121.336 119.800 -1.180 0.000 2.337 65 Q HA 0.079 4.420 4.340 0.002 0.000 0.270 65 Q C -0.930 174.943 176.000 -0.211 0.000 1.002 65 Q CA 0.540 55.974 55.803 -0.615 0.000 0.888 65 Q CB 0.784 29.424 28.738 -0.163 0.000 1.222 65 Q HN 0.571 nan 8.270 nan 0.000 0.400 66 Q N 1.670 121.444 119.800 -0.044 0.000 2.297 66 Q HA 0.364 4.705 4.340 0.002 0.000 0.268 66 Q C -1.354 174.620 176.000 -0.042 0.000 1.045 66 Q CA -0.781 54.933 55.803 -0.149 0.000 0.861 66 Q CB 1.760 30.259 28.738 -0.399 0.000 1.344 66 Q HN 0.582 nan 8.270 nan 0.000 0.452 67 H N 1.336 120.349 119.070 -0.094 0.000 2.667 67 H HA 0.596 5.153 4.556 0.002 0.000 0.353 67 H C -1.755 173.545 175.328 -0.047 0.000 1.072 67 H CA -0.703 55.246 56.048 -0.166 0.000 1.214 67 H CB 0.642 30.353 29.762 -0.085 0.000 1.600 67 H HN 0.512 nan 8.280 nan 0.000 0.527 68 F N 0.854 120.253 119.950 -0.919 0.000 2.713 68 F HA 0.767 5.295 4.527 0.002 0.000 0.311 68 F C -1.414 173.906 175.800 -0.800 0.000 1.141 68 F CA -0.926 56.580 58.000 -0.824 0.000 0.939 68 F CB 1.203 39.889 39.000 -0.523 0.000 1.325 68 F HN 0.449 nan 8.300 nan 0.000 0.453 69 S N 0.468 115.897 115.700 -0.451 0.000 2.569 69 S HA 0.783 5.254 4.470 0.002 0.000 0.280 69 S C -1.643 172.748 174.600 -0.349 0.000 1.111 69 S CA -0.625 57.382 58.200 -0.322 0.000 0.887 69 S CB 1.653 64.794 63.200 -0.097 0.000 1.095 69 S HN 0.479 nan 8.310 nan 0.000 0.476 70 F N 1.209 121.342 119.950 0.306 0.000 2.492 70 F HA 0.643 5.172 4.527 0.003 0.000 0.327 70 F C 0.443 176.377 175.800 0.224 0.000 1.079 70 F CA -1.041 57.145 58.000 0.309 0.000 0.967 70 F CB 0.939 40.231 39.000 0.487 0.000 1.169 70 F HN 0.344 nan 8.300 nan 0.000 0.472 71 R N 1.993 122.669 120.500 0.294 0.000 2.389 71 R HA 0.603 4.945 4.340 0.002 0.000 0.295 71 R C -1.213 175.146 176.300 0.098 0.000 1.075 71 R CA -0.303 55.892 56.100 0.158 0.000 1.005 71 R CB 0.437 30.802 30.300 0.108 0.000 0.987 71 R HN 0.624 nan 8.270 nan 0.000 0.452 72 V N -0.369 119.571 119.914 0.042 0.000 3.181 72 V HA 0.600 4.721 4.120 0.002 0.000 0.308 72 V C -0.668 175.415 176.094 -0.019 0.000 1.214 72 V CA -1.086 61.190 62.300 -0.041 0.000 1.053 72 V CB 2.109 33.839 31.823 -0.156 0.000 1.069 72 V HN 0.819 nan 8.190 nan 0.000 0.441 73 E N 0.744 120.923 120.200 -0.035 0.000 2.366 73 E HA 0.299 4.650 4.350 0.002 0.000 0.266 73 E C 0.356 176.945 176.600 -0.019 0.000 1.051 73 E CA -0.393 55.994 56.400 -0.022 0.000 0.884 73 E CB 1.527 31.212 29.700 -0.025 0.000 1.006 73 E HN 0.629 nan 8.360 nan 0.000 0.417 74 K N 0.908 121.301 120.400 -0.011 0.000 2.103 74 K HA -0.142 4.179 4.320 0.002 0.000 0.207 74 K C 1.862 178.456 176.600 -0.010 0.000 1.048 74 K CA 1.273 57.556 56.287 -0.008 0.000 0.930 74 K CB -0.035 32.460 32.500 -0.009 0.000 0.716 74 K HN 0.270 nan 8.250 nan 0.000 0.444 75 S N 1.145 116.837 115.700 -0.014 0.000 2.474 75 S HA -0.063 4.408 4.470 0.002 0.000 0.235 75 S C 1.193 175.781 174.600 -0.019 0.000 0.997 75 S CA 0.920 59.111 58.200 -0.014 0.000 0.949 75 S CB -0.017 63.174 63.200 -0.015 0.000 0.766 75 S HN 0.257 nan 8.310 nan 0.000 0.517 76 E N 0.760 120.943 120.200 -0.028 0.000 2.479 76 E HA 0.170 4.521 4.350 0.002 0.000 0.193 76 E C 1.546 178.128 176.600 -0.031 0.000 1.049 76 E CA -0.118 56.257 56.400 -0.041 0.000 0.870 76 E CB -0.052 29.606 29.700 -0.069 0.000 0.944 76 E HN 0.400 nan 8.360 nan 0.000 0.492 77 I N 1.484 122.050 120.570 -0.007 0.000 2.127 77 I HA -0.259 3.912 4.170 0.002 0.000 0.241 77 I C 2.077 178.209 176.117 0.026 0.000 1.075 77 I CA 1.410 62.725 61.300 0.025 0.000 1.334 77 I CB -0.639 37.377 38.000 0.028 0.000 1.040 77 I HN 0.114 nan 8.210 nan 0.000 0.405 78 E N 0.280 120.485 120.200 0.008 0.000 2.072 78 E HA -0.143 4.208 4.350 0.002 0.000 0.191 78 E C -0.095 176.503 176.600 -0.003 0.000 0.985 78 E CA 1.104 57.506 56.400 0.004 0.000 0.801 78 E CB -1.612 28.087 29.700 -0.002 0.000 0.750 78 E HN 0.404 nan 8.360 nan 0.000 0.452 79 P HA -0.113 nan 4.420 nan 0.000 0.216 79 P C 1.703 178.986 177.300 -0.027 0.000 1.150 79 P CA 1.016 64.101 63.100 -0.025 0.000 0.837 79 P CB -0.084 31.595 31.700 -0.035 0.000 0.786 80 L N -0.566 120.645 121.223 -0.020 0.000 2.072 80 L HA -0.130 4.211 4.340 0.002 0.000 0.205 80 L C 2.623 179.518 176.870 0.042 0.000 1.079 80 L CA 1.423 56.263 54.840 0.000 0.000 0.752 80 L CB -0.688 41.364 42.059 -0.013 0.000 0.906 80 L HN -0.063 nan 8.230 nan 0.000 0.436 81 K N 0.687 121.117 120.400 0.050 0.000 2.032 81 K HA -0.288 4.033 4.320 0.002 0.000 0.209 81 K C 2.239 178.830 176.600 -0.016 0.000 1.048 81 K CA 1.839 58.139 56.287 0.020 0.000 0.927 81 K CB 0.022 32.539 32.500 0.028 0.000 0.712 81 K HN -0.080 nan 8.250 nan 0.000 0.441 82 K N 0.448 120.839 120.400 -0.016 0.000 2.057 82 K HA -0.044 4.277 4.320 0.002 0.000 0.207 82 K C 1.782 178.357 176.600 -0.041 0.000 1.049 82 K CA 1.480 57.752 56.287 -0.025 0.000 0.931 82 K CB -0.412 32.076 32.500 -0.021 0.000 0.714 82 K HN 0.303 nan 8.250 nan 0.000 0.440 83 A N 0.588 123.377 122.820 -0.050 0.000 1.877 83 A HA -0.110 4.211 4.320 0.002 0.000 0.216 83 A C 2.201 179.725 177.584 -0.100 0.000 1.186 83 A CA 1.565 53.559 52.037 -0.072 0.000 0.620 83 A CB -0.723 18.230 19.000 -0.079 0.000 0.822 83 A HN 0.305 nan 8.150 nan 0.000 0.443 84 L N -0.756 120.394 121.223 -0.123 0.000 2.017 84 L HA -0.233 4.108 4.340 0.002 0.000 0.208 84 L C 2.638 179.438 176.870 -0.115 0.000 1.073 84 L CA 1.831 56.560 54.840 -0.185 0.000 0.745 84 L CB -0.649 41.222 42.059 -0.313 0.000 0.894 84 L HN 0.479 nan 8.230 nan 0.000 0.432 85 E N -0.380 119.775 120.200 -0.074 0.000 2.118 85 E HA -0.184 4.167 4.350 0.002 0.000 0.195 85 E C 2.165 178.744 176.600 -0.036 0.000 0.992 85 E CA 1.441 57.817 56.400 -0.039 0.000 0.804 85 E CB -0.040 29.647 29.700 -0.022 0.000 0.741 85 E HN 0.344 nan 8.360 nan 0.000 0.458 86 S N 0.349 116.022 115.700 -0.045 0.000 2.515 86 S HA -0.020 4.451 4.470 0.002 0.000 0.231 86 S C 1.216 175.789 174.600 -0.045 0.000 0.987 86 S CA 0.693 58.869 58.200 -0.039 0.000 0.936 86 S CB 0.080 63.255 63.200 -0.041 0.000 0.766 86 S HN 0.153 nan 8.310 nan 0.000 0.528 87 K N 0.244 120.608 120.400 -0.060 0.000 2.399 87 K HA 0.281 4.602 4.320 0.002 0.000 0.204 87 K C 0.961 177.542 176.600 -0.031 0.000 1.023 87 K CA 0.278 56.529 56.287 -0.061 0.000 1.127 87 K CB 0.732 33.166 32.500 -0.111 0.000 0.856 87 K HN 0.298 nan 8.250 nan 0.000 0.514 88 G N 1.043 109.832 108.800 -0.018 0.000 2.141 88 G HA2 -0.213 3.748 3.960 0.002 0.000 0.242 88 G HA3 -0.213 3.748 3.960 0.002 0.000 0.242 88 G C -0.059 174.857 174.900 0.026 0.000 0.982 88 G CA -0.203 44.900 45.100 0.006 0.000 0.662 88 G HN 0.111 nan 8.290 nan 0.000 0.527 89 V N 1.273 121.195 119.914 0.014 0.000 2.383 89 V HA 0.644 4.765 4.120 0.002 0.000 0.275 89 V C 1.057 177.172 176.094 0.036 0.000 1.036 89 V CA 0.099 62.427 62.300 0.047 0.000 0.889 89 V CB 1.532 33.365 31.823 0.016 0.000 0.985 89 V HN 0.491 nan 8.190 nan 0.000 0.459 90 S N 4.368 120.111 115.700 0.072 0.000 2.549 90 S HA 0.420 4.891 4.470 0.002 0.000 0.283 90 S C -0.405 174.268 174.600 0.122 0.000 1.320 90 S CA -0.295 57.953 58.200 0.080 0.000 1.058 90 S CB 0.509 63.756 63.200 0.079 0.000 0.882 90 S HN 0.525 nan 8.310 nan 0.000 0.498 91 V N 5.243 125.224 119.914 0.112 0.000 2.588 91 V HA 0.366 4.487 4.120 0.002 0.000 0.304 91 V C -0.530 175.681 176.094 0.193 0.000 1.042 91 V CA -0.874 61.519 62.300 0.154 0.000 0.877 91 V CB 1.585 33.448 31.823 0.066 0.000 0.996 91 V HN 0.977 nan 8.190 nan 0.000 0.425 92 H N 2.541 121.711 119.070 0.167 0.000 2.458 92 H HA 0.795 5.352 4.556 0.002 0.000 0.330 92 H C 0.201 175.650 175.328 0.202 0.000 1.111 92 H CA 1.046 57.193 56.048 0.165 0.000 1.245 92 H CB 1.465 31.328 29.762 0.168 0.000 1.456 92 H HN 1.144 nan 8.280 nan 0.000 0.488 93 G N 3.748 112.295 108.800 -0.422 0.000 2.422 93 G HA2 -0.114 3.847 3.960 0.002 0.000 0.607 93 G HA3 -0.114 3.847 3.960 0.002 0.000 0.607 93 G C -2.854 171.984 174.900 -0.102 0.000 1.270 93 G CA -0.730 44.231 45.100 -0.231 0.000 0.992 93 G HN 0.678 nan 8.290 nan 0.000 0.499 94 P HA 0.455 nan 4.420 nan 0.000 0.271 94 P C -0.268 177.020 177.300 -0.020 0.000 1.216 94 P CA -0.073 63.017 63.100 -0.018 0.000 0.776 94 P CB 1.354 33.053 31.700 -0.002 0.000 0.881 95 V N 3.977 123.914 119.914 0.039 0.000 2.384 95 V HA 0.214 4.335 4.120 0.002 0.000 0.287 95 V C 0.423 176.560 176.094 0.071 0.000 1.020 95 V CA -0.736 61.619 62.300 0.092 0.000 0.850 95 V CB 1.020 33.000 31.823 0.261 0.000 0.987 95 V HN 0.474 nan 8.190 nan 0.000 0.436 96 N N 4.092 122.822 118.700 0.050 0.000 2.497 96 N HA 0.211 4.952 4.740 0.002 0.000 0.271 96 N C -0.162 175.363 175.510 0.025 0.000 1.142 96 N CA -0.161 52.903 53.050 0.023 0.000 0.965 96 N CB 1.020 39.518 38.487 0.019 0.000 1.077 96 N HN 0.557 nan 8.380 nan 0.000 0.462 97 Q N 2.024 121.795 119.800 -0.049 0.000 2.636 97 Q HA 0.149 4.490 4.340 0.002 0.000 0.233 97 Q C 0.438 176.298 176.000 -0.234 0.000 1.143 97 Q CA -0.190 55.520 55.803 -0.156 0.000 0.969 97 Q CB 0.629 29.181 28.738 -0.309 0.000 1.185 97 Q HN 0.576 nan 8.270 nan 0.000 0.546 98 E N 1.670 121.839 120.200 -0.052 0.000 2.085 98 E HA -0.132 4.219 4.350 0.002 0.000 0.194 98 E C 0.886 177.487 176.600 0.001 0.000 0.994 98 E CA 0.902 57.300 56.400 -0.003 0.000 0.801 98 E CB -0.049 29.697 29.700 0.077 0.000 0.743 98 E HN 0.579 nan 8.360 nan 0.000 0.453 102 A N -0.321 122.394 122.820 -0.174 0.000 2.479 102 A HA 0.972 5.293 4.320 0.002 0.000 0.296 102 A C -1.060 176.469 177.584 -0.093 0.000 1.121 102 A CA -0.795 51.160 52.037 -0.136 0.000 0.743 102 A CB 1.663 20.552 19.000 -0.186 0.000 1.323 102 A HN 0.095 nan 8.150 nan 0.000 0.415 103 V N 0.697 120.578 119.914 -0.054 0.000 2.656 103 V HA 0.671 4.792 4.120 0.002 0.000 0.307 103 V C -0.183 175.897 176.094 -0.025 0.000 1.051 103 V CA -0.443 61.841 62.300 -0.026 0.000 0.893 103 V CB 1.871 33.687 31.823 -0.011 0.000 0.999 103 V HN 0.887 nan 8.190 nan 0.000 0.426 104 S N 4.597 120.276 115.700 -0.036 0.000 2.536 104 S HA 0.808 5.279 4.470 0.002 0.000 0.298 104 S C -0.798 173.705 174.600 -0.161 0.000 1.083 104 S CA -0.610 57.503 58.200 -0.146 0.000 0.995 104 S CB 1.716 64.730 63.200 -0.310 0.000 1.058 104 S HN 0.518 nan 8.310 nan 0.000 0.488 105 L N 2.350 123.467 121.223 -0.176 0.000 2.346 105 L HA 0.613 4.955 4.340 0.002 0.000 0.274 105 L C -1.512 175.213 176.870 -0.240 0.000 1.007 105 L CA -0.775 54.021 54.840 -0.074 0.000 0.818 105 L CB 1.226 43.360 42.059 0.125 0.000 1.284 105 L HN 0.656 nan 8.230 nan 0.000 0.424 106 Y N 2.503 122.928 120.300 0.209 0.000 2.409 106 Y HA 0.670 5.221 4.550 0.002 0.000 0.343 106 Y C -0.278 175.758 175.900 0.227 0.000 0.973 106 Y CA -0.717 57.467 58.100 0.141 0.000 1.064 106 Y CB 1.924 40.464 38.460 0.134 0.000 1.207 106 Y HN 0.432 nan 8.280 nan 0.000 0.452 107 F N -0.209 119.796 119.950 0.092 0.000 2.741 107 F HA 0.930 5.458 4.527 0.002 0.000 0.313 107 F C -1.473 174.338 175.800 0.018 0.000 1.153 107 F CA -1.887 56.135 58.000 0.035 0.000 0.931 107 F CB 0.670 39.651 39.000 -0.032 0.000 1.335 107 F HN 0.499 nan 8.300 nan 0.000 0.460 108 A N 1.241 124.139 122.820 0.131 0.000 2.312 108 A HA 0.641 4.962 4.320 0.002 0.000 0.328 108 A C -0.710 176.840 177.584 -0.056 0.000 1.158 108 A CA -0.233 51.791 52.037 -0.022 0.000 0.821 108 A CB 0.523 19.517 19.000 -0.010 0.000 1.170 108 A HN 0.915 nan 8.150 nan 0.000 0.490 109 D N 1.250 121.502 120.400 -0.246 0.000 2.478 109 D HA 0.314 4.955 4.640 0.002 0.000 0.269 109 D C -2.186 173.801 176.300 -0.522 0.000 1.232 109 D CA -1.704 51.871 54.000 -0.707 0.000 1.059 109 D CB -0.198 40.351 40.800 -0.419 0.000 1.104 109 D HN 0.118 nan 8.370 nan 0.000 0.566 110 P HA 0.012 nan 4.420 nan 0.000 0.225 110 P C 0.051 177.263 177.300 -0.147 0.000 1.148 110 P CA 1.032 63.973 63.100 -0.265 0.000 0.779 110 P CB -0.042 31.561 31.700 -0.161 0.000 0.780 111 N N -1.598 117.026 118.700 -0.127 0.000 2.336 111 N HA 0.189 4.930 4.740 0.002 0.000 0.189 111 N C 1.141 176.600 175.510 -0.084 0.000 1.113 111 N CA 0.638 53.632 53.050 -0.093 0.000 0.858 111 N CB -0.146 38.255 38.487 -0.144 0.000 0.970 111 N HN 0.005 nan 8.380 nan 0.000 0.471 112 G N 0.574 109.312 108.800 -0.102 0.000 2.148 112 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 112 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 112 G C -0.318 174.654 174.900 0.120 0.000 0.981 112 G CA -0.177 44.921 45.100 -0.004 0.000 0.670 112 G HN 0.402 nan 8.290 nan 0.000 0.528 113 H N 0.155 119.317 119.070 0.154 0.000 2.771 113 H HA 0.464 5.021 4.556 0.002 0.000 0.364 113 H C 0.923 176.185 175.328 -0.110 0.000 1.133 113 H CA 0.528 56.592 56.048 0.027 0.000 1.423 113 H CB 1.008 30.771 29.762 0.003 0.000 1.425 113 H HN 0.531 nan 8.280 nan 0.000 0.606 114 A N 4.618 127.445 122.820 0.010 0.000 2.666 114 A HA 0.319 4.640 4.320 0.002 0.000 0.312 114 A C -0.100 177.347 177.584 -0.229 0.000 1.471 114 A CA -0.467 51.540 52.037 -0.050 0.000 1.134 114 A CB -0.726 18.305 19.000 0.052 0.000 1.129 114 A HN 0.335 nan 8.150 nan 0.000 0.539 115 L N 1.138 122.057 121.223 -0.506 0.000 2.416 115 L HA 0.645 4.986 4.340 0.002 0.000 0.262 115 L C 0.576 177.024 176.870 -0.704 0.000 1.093 115 L CA 0.142 54.484 54.840 -0.830 0.000 0.801 115 L CB 1.032 42.421 42.059 -1.117 0.000 1.191 115 L HN 0.778 nan 8.230 nan 0.000 0.459 116 E N 0.258 120.143 120.200 -0.524 0.000 2.352 116 E HA 0.406 4.757 4.350 0.002 0.000 0.280 116 E C -1.883 174.746 176.600 0.049 0.000 0.930 116 E CA -0.619 55.617 56.400 -0.273 0.000 0.765 116 E CB 1.284 30.920 29.700 -0.107 0.000 1.219 116 E HN 0.196 nan 8.360 nan 0.000 0.434 117 F N 1.431 121.480 119.950 0.165 0.000 2.427 117 F HA 0.421 4.949 4.527 0.001 0.000 0.346 117 F C 0.178 175.991 175.800 0.022 0.000 1.120 117 F CA -0.590 57.521 58.000 0.184 0.000 1.033 117 F CB 2.116 41.238 39.000 0.203 0.000 1.126 117 F HN 0.195 nan 8.300 nan 0.000 0.462 118 T N 2.653 117.344 114.554 0.228 0.000 2.792 118 T HA 0.755 5.106 4.350 0.002 0.000 0.280 118 T C -0.479 174.263 174.700 0.070 0.000 0.990 118 T CA -0.671 61.480 62.100 0.085 0.000 0.960 118 T CB 1.517 70.416 68.868 0.052 0.000 0.939 118 T HN 0.680 nan 8.240 nan 0.000 0.439 119 A N 3.578 126.416 122.820 0.029 0.000 2.318 119 A HA 0.865 5.186 4.320 0.002 0.000 0.324 119 A C -0.918 176.657 177.584 -0.015 0.000 1.170 119 A CA -0.555 51.489 52.037 0.011 0.000 0.810 119 A CB 0.452 19.457 19.000 0.008 0.000 1.198 119 A HN 0.690 nan 8.150 nan 0.000 0.484 120 L N 0.000 121.214 121.223 -0.015 0.000 2.949 120 L HA 0.000 4.341 4.340 0.002 0.000 0.249 120 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 120 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502