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 1btg_1_C DATA FIRST_RESID 10 DATA SEQUENCE GEFSVcDSVS VWVGDKTTAT DIKGKEVTVL AEVNINNSVF RQYFFETKcR DATA SEQUENCE ASNPVESGcR GIDSKHWNSY cTTTHTFVKA LTTDEKQAAW RFIRIDTAcV DATA SEQUENCE cVLSRKATR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.878 174.900 -0.036 0.000 0.946 10 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 11 E N 1.387 121.553 120.200 -0.055 0.000 2.216 11 E HA 0.551 4.901 4.350 -0.000 0.000 0.260 11 E C -0.916 175.685 176.600 0.001 0.000 0.880 11 E CA -0.668 55.729 56.400 -0.006 0.000 0.765 11 E CB 2.048 31.750 29.700 0.003 0.000 1.174 11 E HN 0.275 nan 8.360 nan 0.000 0.417 12 F N 1.606 121.551 119.950 -0.007 0.000 2.380 12 F HA 0.434 4.961 4.527 -0.000 0.000 0.319 12 F C 0.537 176.330 175.800 -0.012 0.000 1.113 12 F CA -1.004 56.991 58.000 -0.008 0.000 1.056 12 F CB 1.226 40.222 39.000 -0.007 0.000 1.289 12 F HN 0.363 nan 8.300 nan 0.000 0.515 13 S N 0.768 116.835 115.700 0.612 0.000 2.593 13 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 13 S C 0.328 174.937 174.600 0.014 0.000 1.112 13 S CA -0.782 57.544 58.200 0.210 0.000 1.043 13 S CB 1.594 64.899 63.200 0.175 0.000 1.054 13 S HN 0.413 nan 8.310 nan 0.000 0.516 14 V N 0.220 120.116 119.914 -0.031 0.000 2.591 14 V HA 0.037 4.157 4.120 -0.000 0.000 0.249 14 V C 0.579 176.604 176.094 -0.115 0.000 1.053 14 V CA 0.986 63.231 62.300 -0.092 0.000 1.068 14 V CB -0.311 31.467 31.823 -0.075 0.000 0.689 14 V HN 1.004 nan 8.190 nan 0.000 0.462 15 c N -0.486 118.066 118.600 -0.080 0.000 2.779 15 c HA 0.563 5.133 4.570 -0.000 0.000 0.314 15 c C -0.826 173.239 174.090 -0.041 0.000 1.231 15 c CA -1.243 55.044 56.329 -0.071 0.000 1.652 15 c CB 1.666 44.139 42.510 -0.061 0.000 2.198 15 c HN 0.403 nan 8.230 nan 0.000 0.483 16 D N 1.142 121.522 120.400 -0.034 0.000 2.252 16 D HA 0.663 5.303 4.640 -0.000 0.000 0.245 16 D C -0.540 175.755 176.300 -0.009 0.000 1.009 16 D CA 0.123 54.123 54.000 -0.001 0.000 0.870 16 D CB 2.059 42.866 40.800 0.011 0.000 1.251 16 D HN 0.727 nan 8.370 nan 0.000 0.460 17 S N -1.030 114.668 115.700 -0.002 0.000 2.697 17 S HA 0.776 5.246 4.470 -0.000 0.000 0.289 17 S C -0.634 173.953 174.600 -0.022 0.000 1.149 17 S CA -0.885 57.300 58.200 -0.025 0.000 0.850 17 S CB 1.727 64.903 63.200 -0.040 0.000 1.151 17 S HN 0.405 nan 8.310 nan 0.000 0.491 18 V N -1.340 118.543 119.914 -0.051 0.000 2.638 18 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 18 V C -0.551 175.466 176.094 -0.128 0.000 1.052 18 V CA -0.417 61.848 62.300 -0.058 0.000 0.885 18 V CB 1.229 33.025 31.823 -0.044 0.000 0.999 18 V HN 0.915 nan 8.190 nan 0.000 0.424 19 S N 2.867 118.482 115.700 -0.141 0.000 2.690 19 S HA 0.931 5.401 4.470 -0.000 0.000 0.291 19 S C -0.539 173.874 174.600 -0.312 0.000 1.138 19 S CA -0.650 57.347 58.200 -0.338 0.000 1.013 19 S CB 1.801 64.841 63.200 -0.266 0.000 1.053 19 S HN 1.225 nan 8.310 nan 0.000 0.539 20 V N 1.139 120.732 119.914 -0.534 0.000 2.903 20 V HA 0.238 4.358 4.120 -0.000 0.000 0.289 20 V C -2.071 173.862 176.094 -0.268 0.000 1.355 20 V CA -0.656 61.498 62.300 -0.243 0.000 0.953 20 V CB 1.519 33.262 31.823 -0.133 0.000 1.102 20 V HN 0.988 nan 8.190 nan 0.000 0.435 21 W N 5.052 126.404 121.300 0.087 0.000 2.437 21 W HA 0.566 5.226 4.660 -0.000 0.000 0.312 21 W C -0.066 176.605 176.519 0.253 0.000 1.242 21 W CA -0.412 57.054 57.345 0.201 0.000 1.340 21 W CB 1.397 30.948 29.460 0.153 0.000 1.327 21 W HN 0.367 nan 8.180 nan 0.000 0.476 22 V N 4.065 124.279 119.914 0.501 0.000 2.350 22 V HA 0.439 4.559 4.120 -0.000 0.000 0.276 22 V C 0.706 177.039 176.094 0.398 0.000 1.028 22 V CA -0.266 62.269 62.300 0.392 0.000 0.860 22 V CB 1.065 33.059 31.823 0.284 0.000 0.990 22 V HN 0.817 nan 8.190 nan 0.000 0.453 23 G N 2.809 111.740 108.800 0.217 0.000 3.228 23 G HA2 0.135 4.095 3.960 -0.000 0.000 0.245 23 G HA3 0.135 4.095 3.960 -0.000 0.000 0.245 23 G C 0.269 175.120 174.900 -0.081 0.000 1.051 23 G CA 0.157 45.123 45.100 -0.225 0.000 0.809 23 G HN 0.753 nan 8.290 nan 0.000 0.531 24 D N 0.047 120.477 120.400 0.050 0.000 2.804 24 D HA 0.144 4.784 4.640 -0.000 0.000 0.308 24 D C 0.244 176.575 176.300 0.052 0.000 1.371 24 D CA -0.471 53.552 54.000 0.039 0.000 0.823 24 D CB 0.087 40.916 40.800 0.049 0.000 1.126 24 D HN 0.177 nan 8.370 nan 0.000 0.467 25 K N 0.307 120.757 120.400 0.082 0.000 2.174 25 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 25 K C 0.653 177.268 176.600 0.025 0.000 1.015 25 K CA -0.033 56.283 56.287 0.048 0.000 0.933 25 K CB 0.992 33.511 32.500 0.031 0.000 1.025 25 K HN 0.055 nan 8.250 nan 0.000 0.463 26 T N -1.421 113.130 114.554 -0.005 0.000 2.966 26 T HA 0.158 4.508 4.350 -0.000 0.000 0.254 26 T C 0.215 174.899 174.700 -0.027 0.000 0.961 26 T CA -0.118 61.976 62.100 -0.010 0.000 0.915 26 T CB 0.449 69.312 68.868 -0.009 0.000 1.186 26 T HN 0.464 nan 8.240 nan 0.000 0.505 27 T N 1.624 116.155 114.554 -0.039 0.000 2.906 27 T HA 0.856 5.205 4.350 -0.000 0.000 0.295 27 T C -1.028 173.631 174.700 -0.069 0.000 1.061 27 T CA -0.299 61.773 62.100 -0.046 0.000 1.000 27 T CB 1.882 70.729 68.868 -0.035 0.000 1.103 27 T HN 0.640 nan 8.240 nan 0.000 0.486 28 A N 1.178 123.958 122.820 -0.067 0.000 2.588 28 A HA 0.844 5.163 4.320 -0.000 0.000 0.290 28 A C -0.895 176.657 177.584 -0.052 0.000 1.136 28 A CA -0.799 51.188 52.037 -0.082 0.000 0.681 28 A CB 1.492 20.419 19.000 -0.122 0.000 1.282 28 A HN 0.625 nan 8.150 nan 0.000 0.421 29 T N 1.981 116.503 114.554 -0.052 0.000 2.786 29 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 29 T C -0.401 174.321 174.700 0.036 0.000 0.992 29 T CA -0.267 61.821 62.100 -0.019 0.000 0.954 29 T CB 0.885 69.728 68.868 -0.041 0.000 0.934 29 T HN 0.825 nan 8.240 nan 0.000 0.440 30 D N 2.264 122.702 120.400 0.063 0.000 2.398 30 D HA 0.141 4.781 4.640 -0.000 0.000 0.264 30 D C 1.392 177.799 176.300 0.178 0.000 1.263 30 D CA -0.771 53.307 54.000 0.131 0.000 1.037 30 D CB 0.497 41.361 40.800 0.108 0.000 1.101 30 D HN 0.397 nan 8.370 nan 0.000 0.551 31 I N -0.943 119.733 120.570 0.176 0.000 2.493 31 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 31 I C 2.421 178.535 176.117 -0.004 0.000 1.160 31 I CA 1.682 63.002 61.300 0.033 0.000 1.445 31 I CB -0.277 37.636 38.000 -0.145 0.000 1.086 31 I HN 0.525 nan 8.210 nan 0.000 0.433 32 K N 0.562 120.978 120.400 0.026 0.000 2.296 32 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 32 K C 1.496 178.109 176.600 0.021 0.000 1.048 32 K CA 0.963 57.258 56.287 0.014 0.000 0.966 32 K CB -0.687 31.824 32.500 0.019 0.000 0.754 32 K HN 0.651 nan 8.250 nan 0.000 0.466 33 G N -2.446 106.377 108.800 0.037 0.000 2.154 33 G HA2 0.240 4.199 3.960 -0.000 0.000 0.186 33 G HA3 0.240 4.199 3.960 -0.000 0.000 0.186 33 G C 0.333 175.244 174.900 0.018 0.000 1.000 33 G CA 0.709 45.828 45.100 0.030 0.000 0.664 33 G HN 1.134 nan 8.290 nan 0.000 0.513 34 K N 0.816 121.228 120.400 0.020 0.000 2.118 34 K HA 0.757 5.077 4.320 -0.000 0.000 0.267 34 K C 0.262 176.864 176.600 0.004 0.000 0.991 34 K CA -0.211 56.082 56.287 0.010 0.000 0.916 34 K CB 0.644 33.151 32.500 0.012 0.000 1.041 34 K HN 0.429 nan 8.250 nan 0.000 0.455 35 E N 0.656 120.853 120.200 -0.005 0.000 2.316 35 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 35 E C -0.881 175.710 176.600 -0.014 0.000 1.029 35 E CA -0.317 56.075 56.400 -0.013 0.000 0.871 35 E CB 1.297 30.988 29.700 -0.016 0.000 1.022 35 E HN 0.334 nan 8.360 nan 0.000 0.418 36 V N 2.079 121.981 119.914 -0.020 0.000 3.147 36 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 36 V C -0.415 175.659 176.094 -0.033 0.000 1.209 36 V CA -0.715 61.571 62.300 -0.023 0.000 1.023 36 V CB 2.613 34.426 31.823 -0.016 0.000 1.059 36 V HN 0.847 nan 8.190 nan 0.000 0.435 37 T N 0.909 115.441 114.554 -0.036 0.000 2.794 37 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 37 T C -0.684 173.990 174.700 -0.045 0.000 0.987 37 T CA -0.559 61.518 62.100 -0.038 0.000 0.993 37 T CB 1.375 70.224 68.868 -0.031 0.000 0.939 37 T HN 0.430 nan 8.240 nan 0.000 0.449 38 V N 5.651 125.543 119.914 -0.036 0.000 2.432 38 V HA 0.281 4.401 4.120 -0.000 0.000 0.271 38 V C 0.741 176.827 176.094 -0.012 0.000 1.046 38 V CA -0.786 61.504 62.300 -0.017 0.000 0.945 38 V CB 0.315 32.144 31.823 0.010 0.000 0.992 38 V HN 0.813 nan 8.190 nan 0.000 0.471 39 L N 3.853 125.050 121.223 -0.042 0.000 2.452 39 L HA 0.318 4.658 4.340 -0.000 0.000 0.267 39 L C 1.615 178.468 176.870 -0.027 0.000 1.188 39 L CA -0.004 54.804 54.840 -0.052 0.000 0.821 39 L CB 0.412 42.412 42.059 -0.098 0.000 1.102 39 L HN 0.758 nan 8.230 nan 0.000 0.470 40 A N 2.692 125.493 122.820 -0.032 0.000 1.832 40 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 40 A C 0.712 178.271 177.584 -0.042 0.000 1.204 40 A CA 0.860 52.877 52.037 -0.034 0.000 0.606 40 A CB -0.203 18.778 19.000 -0.031 0.000 0.849 40 A HN 0.824 nan 8.150 nan 0.000 0.445 41 E N -1.395 118.784 120.200 -0.035 0.000 2.212 41 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 41 E C -1.399 175.193 176.600 -0.014 0.000 0.956 41 E CA -0.720 55.669 56.400 -0.019 0.000 0.825 41 E CB 2.508 32.194 29.700 -0.024 0.000 1.167 41 E HN 0.032 nan 8.360 nan 0.000 0.400 42 V N 1.851 121.789 119.914 0.041 0.000 2.347 42 V HA 0.491 4.611 4.120 -0.000 0.000 0.280 42 V C -0.569 175.537 176.094 0.020 0.000 1.021 42 V CA -0.144 62.198 62.300 0.070 0.000 0.847 42 V CB 0.519 32.460 31.823 0.196 0.000 0.990 42 V HN 0.778 nan 8.190 nan 0.000 0.444 43 N N 4.030 122.728 118.700 -0.004 0.000 2.430 43 N HA 0.883 5.623 4.740 -0.000 0.000 0.292 43 N C -0.423 175.127 175.510 0.066 0.000 1.051 43 N CA 0.321 53.350 53.050 -0.036 0.000 0.917 43 N CB 1.708 40.167 38.487 -0.047 0.000 1.164 43 N HN 1.859 nan 8.380 nan 0.000 0.484 44 I N -0.773 119.828 120.570 0.051 0.000 2.660 44 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 44 I C 0.346 176.505 176.117 0.070 0.000 1.735 44 I CA -0.522 60.847 61.300 0.116 0.000 1.042 44 I CB 0.063 38.213 38.000 0.250 0.000 1.565 44 I HN 1.124 nan 8.210 nan 0.000 0.479 45 N N 4.346 123.078 118.700 0.053 0.000 2.758 45 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 45 N C 0.600 176.117 175.510 0.011 0.000 1.076 45 N CA 1.456 54.529 53.050 0.037 0.000 0.696 45 N CB -0.414 38.108 38.487 0.058 0.000 0.979 45 N HN 2.367 nan 8.380 nan 0.000 0.550 46 N N -3.335 115.360 118.700 -0.007 0.000 2.705 46 N HA -0.261 4.479 4.740 -0.000 0.000 0.255 46 N C -0.740 174.724 175.510 -0.076 0.000 1.008 46 N CA 1.340 54.370 53.050 -0.033 0.000 0.742 46 N CB -1.662 36.814 38.487 -0.018 0.000 0.906 46 N HN 0.710 nan 8.380 nan 0.000 0.541 47 S N -1.054 114.559 115.700 -0.145 0.000 2.547 47 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 47 S C -0.659 173.627 174.600 -0.524 0.000 1.150 47 S CA -0.329 57.685 58.200 -0.310 0.000 0.850 47 S CB 2.201 65.219 63.200 -0.303 0.000 1.118 47 S HN 0.409 nan 8.310 nan 0.000 0.461 48 V N 3.584 123.106 119.914 -0.654 0.000 2.407 48 V HA 0.748 4.868 4.120 -0.000 0.000 0.291 48 V C -1.281 174.397 176.094 -0.693 0.000 1.018 48 V CA -0.369 61.601 62.300 -0.550 0.000 0.842 48 V CB 0.442 32.122 31.823 -0.238 0.000 0.996 48 V HN 0.746 nan 8.190 nan 0.000 0.426 49 F N 2.877 122.847 119.950 0.033 0.000 2.585 49 F HA 0.713 5.240 4.527 -0.000 0.000 0.350 49 F C 0.394 176.202 175.800 0.012 0.000 1.074 49 F CA -1.432 56.589 58.000 0.035 0.000 1.032 49 F CB 1.255 40.286 39.000 0.052 0.000 1.330 49 F HN 0.250 nan 8.300 nan 0.000 0.495 50 R N 0.577 121.236 120.500 0.266 0.000 2.534 50 R HA 0.332 4.672 4.340 -0.000 0.000 0.301 50 R C -1.187 175.072 176.300 -0.069 0.000 0.961 50 R CA -0.653 55.476 56.100 0.048 0.000 0.871 50 R CB 1.207 31.496 30.300 -0.019 0.000 1.170 50 R HN 0.662 nan 8.270 nan 0.000 0.446 51 Q N 3.276 122.980 119.800 -0.161 0.000 2.271 51 Q HA 0.049 4.389 4.340 -0.000 0.000 0.273 51 Q C -1.174 174.477 176.000 -0.582 0.000 1.051 51 Q CA 0.618 56.245 55.803 -0.294 0.000 0.901 51 Q CB 0.640 29.260 28.738 -0.196 0.000 1.174 51 Q HN 0.431 nan 8.270 nan 0.000 0.385 52 Y N 1.981 122.042 120.300 -0.397 0.000 2.429 52 Y HA 0.466 5.016 4.550 -0.000 0.000 0.342 52 Y C -0.724 174.900 175.900 -0.460 0.000 1.004 52 Y CA -0.797 57.167 58.100 -0.227 0.000 1.075 52 Y CB 1.275 39.761 38.460 0.044 0.000 1.214 52 Y HN 0.439 nan 8.280 nan 0.000 0.455 53 F N 3.066 123.294 119.950 0.464 0.000 2.547 53 F HA 0.351 4.878 4.527 -0.000 0.000 0.316 53 F C -0.819 175.153 175.800 0.286 0.000 1.121 53 F CA -1.135 57.066 58.000 0.336 0.000 0.911 53 F CB 1.250 40.357 39.000 0.180 0.000 1.179 53 F HN 0.291 nan 8.300 nan 0.000 0.443 54 F N 3.694 123.699 119.950 0.092 0.000 2.424 54 F HA 0.456 4.983 4.527 0.000 0.000 0.356 54 F C -0.228 175.450 175.800 -0.204 0.000 1.110 54 F CA -0.143 57.591 58.000 -0.443 0.000 1.161 54 F CB 0.392 38.889 39.000 -0.837 0.000 1.115 54 F HN 0.507 nan 8.300 nan 0.000 0.507 55 E N 3.458 123.136 120.200 -0.870 0.000 2.312 55 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 55 E C -1.115 175.035 176.600 -0.751 0.000 0.894 55 E CA -1.127 54.926 56.400 -0.578 0.000 0.773 55 E CB 2.348 31.899 29.700 -0.248 0.000 1.241 55 E HN 0.462 nan 8.360 nan 0.000 0.432 56 T N 1.980 116.261 114.554 -0.456 0.000 2.916 56 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 56 T C -0.976 173.598 174.700 -0.209 0.000 1.031 56 T CA -0.921 60.975 62.100 -0.340 0.000 0.993 56 T CB 1.297 70.016 68.868 -0.249 0.000 1.045 56 T HN 0.517 nan 8.240 nan 0.000 0.454 57 K N -0.042 120.261 120.400 -0.161 0.000 2.571 57 K HA 0.664 4.984 4.320 -0.000 0.000 0.289 57 K C -1.210 175.339 176.600 -0.085 0.000 1.028 57 K CA -0.950 55.263 56.287 -0.123 0.000 0.895 57 K CB 0.584 33.019 32.500 -0.109 0.000 1.534 57 K HN 0.491 nan 8.250 nan 0.000 0.421 58 c N 1.862 120.423 118.600 -0.066 0.000 2.632 58 c HA 0.193 4.763 4.570 -0.000 0.000 0.415 58 c C 1.922 175.994 174.090 -0.030 0.000 1.332 58 c CA -0.295 56.010 56.329 -0.041 0.000 1.874 58 c CB -0.442 42.054 42.510 -0.023 0.000 2.596 58 c HN 0.811 nan 8.230 nan 0.000 0.590 59 R N 1.368 121.855 120.500 -0.022 0.000 2.075 59 R HA 0.082 4.422 4.340 -0.000 0.000 0.232 59 R C 0.674 176.968 176.300 -0.010 0.000 1.126 59 R CA 1.407 57.499 56.100 -0.014 0.000 0.963 59 R CB 0.081 30.378 30.300 -0.005 0.000 0.858 59 R HN 0.875 nan 8.270 nan 0.000 0.435 60 A N -1.359 121.456 122.820 -0.008 0.000 2.594 60 A HA 0.297 4.617 4.320 -0.000 0.000 0.291 60 A C 0.361 177.950 177.584 0.007 0.000 1.105 60 A CA -0.301 51.733 52.037 -0.004 0.000 0.694 60 A CB 1.379 20.375 19.000 -0.007 0.000 1.291 60 A HN 0.122 nan 8.150 nan 0.000 0.410 61 S N 0.074 115.785 115.700 0.018 0.000 2.470 61 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 61 S C 0.304 174.941 174.600 0.062 0.000 1.006 61 S CA 0.954 59.188 58.200 0.057 0.000 0.934 61 S CB -0.158 63.060 63.200 0.031 0.000 0.778 61 S HN 0.577 nan 8.310 nan 0.000 0.517 62 N N 1.960 120.673 118.700 0.022 0.000 2.750 62 N HA 0.257 4.997 4.740 -0.000 0.000 0.253 62 N C -2.496 173.004 175.510 -0.016 0.000 1.408 62 N CA -1.169 51.889 53.050 0.013 0.000 0.780 62 N CB 1.921 40.413 38.487 0.009 0.000 1.191 62 N HN 0.216 nan 8.380 nan 0.000 0.511 63 P HA -0.150 nan 4.420 nan 0.000 0.217 63 P C 0.751 178.006 177.300 -0.075 0.000 1.151 63 P CA 1.397 64.453 63.100 -0.075 0.000 0.849 63 P CB 0.328 31.948 31.700 -0.133 0.000 0.787 64 V N -5.508 114.370 119.914 -0.061 0.000 3.155 64 V HA 0.392 4.512 4.120 -0.000 0.000 0.313 64 V C 1.472 177.552 176.094 -0.023 0.000 1.162 64 V CA -0.916 61.355 62.300 -0.048 0.000 1.048 64 V CB 1.409 33.197 31.823 -0.059 0.000 1.092 64 V HN -0.252 nan 8.190 nan 0.000 0.447 65 E N 0.825 121.015 120.200 -0.016 0.000 2.085 65 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 65 E C 1.959 178.561 176.600 0.004 0.000 0.994 65 E CA 2.007 58.404 56.400 -0.006 0.000 0.801 65 E CB 0.017 29.715 29.700 -0.005 0.000 0.743 65 E HN 0.955 nan 8.360 nan 0.000 0.453 66 S N -1.225 114.478 115.700 0.006 0.000 2.527 66 S HA 0.239 4.709 4.470 -0.000 0.000 0.222 66 S C 0.998 175.621 174.600 0.037 0.000 0.985 66 S CA 0.284 58.496 58.200 0.021 0.000 0.921 66 S CB 0.874 64.085 63.200 0.019 0.000 0.772 66 S HN 0.439 nan 8.310 nan 0.000 0.529 67 G N 0.606 109.422 108.800 0.026 0.000 2.246 67 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.196 67 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.196 67 G C -0.345 174.555 174.900 -0.001 0.000 1.180 67 G CA -0.501 44.626 45.100 0.043 0.000 1.291 67 G HN 0.703 nan 8.290 nan 0.000 0.508 68 c N 1.569 120.159 118.600 -0.017 0.000 2.656 68 c HA 0.714 5.284 4.570 -0.000 0.000 0.391 68 c C 1.223 175.268 174.090 -0.075 0.000 1.300 68 c CA -0.487 55.805 56.329 -0.061 0.000 2.302 68 c CB 0.081 42.539 42.510 -0.086 0.000 2.655 68 c HN 0.701 nan 8.230 nan 0.000 0.656 69 R N 0.407 120.838 120.500 -0.115 0.000 2.539 69 R HA 0.427 4.767 4.340 -0.000 0.000 0.275 69 R C 1.391 177.642 176.300 -0.082 0.000 1.077 69 R CA 1.112 57.137 56.100 -0.126 0.000 1.097 69 R CB 0.357 30.518 30.300 -0.231 0.000 1.018 69 R HN 1.191 nan 8.270 nan 0.000 0.483 70 G N 2.101 110.870 108.800 -0.053 0.000 2.234 70 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 70 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 70 G C 0.217 175.107 174.900 -0.016 0.000 0.987 70 G CA -0.127 44.958 45.100 -0.026 0.000 0.625 70 G HN 0.424 nan 8.290 nan 0.000 0.532 71 I N 2.035 122.591 120.570 -0.023 0.000 2.775 71 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 71 I C 0.667 176.820 176.117 0.059 0.000 1.203 71 I CA -1.417 59.881 61.300 -0.003 0.000 1.433 71 I CB 0.674 38.672 38.000 -0.004 0.000 1.354 71 I HN 0.239 nan 8.210 nan 0.000 0.579 72 D N 4.398 124.877 120.400 0.131 0.000 2.342 72 D HA 0.001 4.641 4.640 -0.000 0.000 0.260 72 D C 0.866 177.284 176.300 0.196 0.000 1.278 72 D CA 0.427 54.534 54.000 0.178 0.000 0.910 72 D CB 0.674 41.662 40.800 0.313 0.000 1.079 72 D HN 0.443 nan 8.370 nan 0.000 0.496 73 S N 2.330 118.078 115.700 0.080 0.000 2.489 73 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 73 S C 1.820 176.414 174.600 -0.010 0.000 0.995 73 S CA 0.409 58.646 58.200 0.061 0.000 0.934 73 S CB 0.201 63.423 63.200 0.037 0.000 0.771 73 S HN 0.501 nan 8.310 nan 0.000 0.522 74 K N 0.179 120.503 120.400 -0.127 0.000 2.001 74 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 74 K C 1.638 178.074 176.600 -0.273 0.000 1.048 74 K CA 1.661 57.791 56.287 -0.262 0.000 0.932 74 K CB -1.178 31.042 32.500 -0.467 0.000 0.715 74 K HN 0.744 nan 8.250 nan 0.000 0.437 75 H N -1.857 117.172 119.070 -0.067 0.000 2.448 75 H HA 0.195 4.751 4.556 -0.000 0.000 0.292 75 H C 0.244 175.330 175.328 -0.403 0.000 1.035 75 H CA 0.639 56.499 56.048 -0.312 0.000 1.349 75 H CB 0.111 29.584 29.762 -0.483 0.000 1.425 75 H HN 0.292 nan 8.280 nan 0.000 0.539 76 W N 0.784 122.139 121.300 0.092 0.000 2.719 76 W HA 0.382 5.042 4.660 -0.000 0.000 0.352 76 W C -0.683 175.856 176.519 0.034 0.000 1.085 76 W CA -0.875 56.506 57.345 0.061 0.000 1.187 76 W CB 0.947 30.437 29.460 0.051 0.000 1.417 76 W HN -0.161 nan 8.180 nan 0.000 0.557 77 N N 0.809 119.713 118.700 0.339 0.000 2.362 77 N HA 0.679 5.419 4.740 -0.000 0.000 0.298 77 N C -1.000 174.636 175.510 0.210 0.000 1.048 77 N CA -0.539 52.641 53.050 0.217 0.000 0.858 77 N CB 1.719 40.313 38.487 0.178 0.000 1.218 77 N HN 0.418 nan 8.380 nan 0.000 0.488 78 S N 0.566 116.362 115.700 0.160 0.000 2.596 78 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 78 S C -1.547 173.156 174.600 0.171 0.000 1.155 78 S CA -0.865 57.380 58.200 0.075 0.000 0.827 78 S CB 1.416 64.611 63.200 -0.008 0.000 1.130 78 S HN 0.669 nan 8.310 nan 0.000 0.467 79 Y N -2.516 117.776 120.300 -0.013 0.000 2.702 79 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 79 Y C -1.234 174.645 175.900 -0.036 0.000 1.203 79 Y CA -1.598 56.488 58.100 -0.022 0.000 1.072 79 Y CB 0.081 38.534 38.460 -0.012 0.000 1.327 79 Y HN 0.877 nan 8.280 nan 0.000 0.456 80 c N 1.597 120.273 118.600 0.126 0.000 2.463 80 c HA 0.829 5.399 4.570 -0.000 0.000 0.380 80 c C 0.316 174.480 174.090 0.125 0.000 1.264 80 c CA -0.056 56.286 56.329 0.021 0.000 2.161 80 c CB 0.797 43.307 42.510 -0.000 0.000 2.515 80 c HN 0.834 nan 8.230 nan 0.000 0.565 81 T N 1.054 115.609 114.554 0.001 0.000 2.894 81 T HA 0.473 4.823 4.350 -0.000 0.000 0.309 81 T C -0.567 174.099 174.700 -0.058 0.000 1.208 81 T CA -0.187 61.933 62.100 0.033 0.000 1.016 81 T CB 1.467 70.374 68.868 0.066 0.000 1.192 81 T HN 0.705 nan 8.240 nan 0.000 0.491 82 T N 3.012 117.521 114.554 -0.076 0.000 2.889 82 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 82 T C -0.059 174.442 174.700 -0.331 0.000 0.995 82 T CA -0.184 61.803 62.100 -0.189 0.000 1.092 82 T CB 1.230 69.993 68.868 -0.176 0.000 0.954 82 T HN 0.558 nan 8.240 nan 0.000 0.506 83 T N 2.182 116.492 114.554 -0.407 0.000 2.888 83 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 83 T C -0.729 173.571 174.700 -0.667 0.000 1.017 83 T CA -0.609 61.230 62.100 -0.434 0.000 1.022 83 T CB 0.570 69.314 68.868 -0.206 0.000 1.013 83 T HN 0.601 nan 8.240 nan 0.000 0.465 84 H N 0.030 119.019 119.070 -0.134 0.000 2.567 84 H HA 0.692 5.248 4.556 -0.000 0.000 0.345 84 H C 0.220 175.369 175.328 -0.298 0.000 1.169 84 H CA -0.522 55.386 56.048 -0.234 0.000 1.227 84 H CB 1.825 31.406 29.762 -0.302 0.000 1.607 84 H HN 0.495 nan 8.280 nan 0.000 0.534 85 T N 0.589 114.990 114.554 -0.255 0.000 2.887 85 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 85 T C -1.591 172.801 174.700 -0.514 0.000 1.087 85 T CA -0.685 61.260 62.100 -0.258 0.000 1.009 85 T CB 0.632 69.475 68.868 -0.041 0.000 1.203 85 T HN 0.302 nan 8.240 nan 0.000 0.518 86 F N 1.172 121.169 119.950 0.077 0.000 2.508 86 F HA 0.790 5.317 4.527 -0.000 0.000 0.325 86 F C -0.064 175.895 175.800 0.265 0.000 1.090 86 F CA -0.604 57.468 58.000 0.120 0.000 0.945 86 F CB 2.156 41.129 39.000 -0.046 0.000 1.156 86 F HN 0.261 nan 8.300 nan 0.000 0.463 87 V N 2.502 122.764 119.914 0.581 0.000 2.925 87 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 87 V C -0.692 175.731 176.094 0.547 0.000 1.104 87 V CA -1.234 61.401 62.300 0.559 0.000 0.954 87 V CB 2.530 34.599 31.823 0.409 0.000 1.022 87 V HN 0.605 nan 8.190 nan 0.000 0.427 88 K N 2.313 122.926 120.400 0.355 0.000 2.218 88 K HA 0.783 5.103 4.320 -0.000 0.000 0.276 88 K C -0.489 176.333 176.600 0.369 0.000 1.022 88 K CA 0.298 56.609 56.287 0.039 0.000 0.946 88 K CB 1.332 33.703 32.500 -0.215 0.000 1.000 88 K HN 0.977 nan 8.250 nan 0.000 0.468 89 A N 3.196 126.252 122.820 0.393 0.000 2.566 89 A HA 0.383 4.703 4.320 -0.000 0.000 0.297 89 A C -1.965 175.596 177.584 -0.038 0.000 1.059 89 A CA -0.826 51.445 52.037 0.390 0.000 0.691 89 A CB 0.990 20.214 19.000 0.372 0.000 1.282 89 A HN 0.560 nan 8.150 nan 0.000 0.401 90 L N 2.781 123.625 121.223 -0.631 0.000 2.433 90 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 90 L C 0.601 177.196 176.870 -0.457 0.000 1.128 90 L CA 1.367 55.522 54.840 -1.141 0.000 0.875 90 L CB -0.159 41.122 42.059 -1.297 0.000 1.171 90 L HN 1.066 nan 8.230 nan 0.000 0.463 91 T N 0.600 114.936 114.554 -0.364 0.000 2.812 91 T HA 0.863 5.213 4.350 -0.000 0.000 0.294 91 T C -0.398 174.213 174.700 -0.149 0.000 1.159 91 T CA -0.311 61.680 62.100 -0.181 0.000 1.008 91 T CB 1.907 70.713 68.868 -0.102 0.000 1.289 91 T HN 0.675 nan 8.240 nan 0.000 0.514 92 T N -0.463 114.035 114.554 -0.093 0.000 2.991 92 T HA 0.602 4.952 4.350 -0.000 0.000 0.303 92 T C -1.329 173.345 174.700 -0.043 0.000 1.015 92 T CA -0.908 61.151 62.100 -0.068 0.000 1.007 92 T CB 1.493 70.323 68.868 -0.063 0.000 1.034 92 T HN 0.903 nan 8.240 nan 0.000 0.446 93 D N 1.869 122.251 120.400 -0.031 0.000 2.340 93 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 93 D C 1.215 177.503 176.300 -0.021 0.000 1.080 93 D CA -0.667 53.320 54.000 -0.021 0.000 0.971 93 D CB 0.966 41.760 40.800 -0.011 0.000 1.137 93 D HN 0.589 nan 8.370 nan 0.000 0.475 94 E N 0.505 120.695 120.200 -0.017 0.000 2.236 94 E HA -0.347 4.003 4.350 -0.000 0.000 0.205 94 E C 1.912 178.504 176.600 -0.014 0.000 1.028 94 E CA 2.901 59.291 56.400 -0.016 0.000 0.827 94 E CB -1.368 28.325 29.700 -0.012 0.000 0.735 94 E HN 0.634 nan 8.360 nan 0.000 0.470 95 K N 1.439 121.832 120.400 -0.012 0.000 1.975 95 K HA -0.083 4.237 4.320 -0.000 0.000 0.224 95 K C 1.465 178.058 176.600 -0.012 0.000 1.038 95 K CA 1.887 58.169 56.287 -0.009 0.000 1.009 95 K CB -1.058 31.440 32.500 -0.005 0.000 0.750 95 K HN 0.656 nan 8.250 nan 0.000 0.445 96 Q N -1.810 117.981 119.800 -0.014 0.000 2.421 96 Q HA 0.709 5.049 4.340 -0.000 0.000 0.280 96 Q C -0.681 175.299 176.000 -0.032 0.000 1.085 96 Q CA -0.664 55.128 55.803 -0.018 0.000 0.807 96 Q CB 2.089 30.823 28.738 -0.006 0.000 1.405 96 Q HN 0.488 nan 8.270 nan 0.000 0.419 97 A N 1.164 123.957 122.820 -0.045 0.000 2.448 97 A HA 0.667 4.987 4.320 -0.000 0.000 0.239 97 A C -0.180 177.358 177.584 -0.076 0.000 1.080 97 A CA 0.531 52.517 52.037 -0.085 0.000 0.779 97 A CB 0.067 19.011 19.000 -0.093 0.000 1.026 97 A HN 1.293 nan 8.150 nan 0.000 0.499 98 A N 0.081 122.815 122.820 -0.143 0.000 2.601 98 A HA 0.469 4.789 4.320 -0.000 0.000 0.303 98 A C -1.327 176.173 177.584 -0.140 0.000 1.004 98 A CA -0.706 51.291 52.037 -0.066 0.000 0.742 98 A CB -0.273 18.726 19.000 -0.001 0.000 1.250 98 A HN 0.952 nan 8.150 nan 0.000 0.406 99 W N 1.742 123.027 121.300 -0.026 0.000 2.218 99 W HA 0.686 5.346 4.660 0.000 0.000 0.326 99 W C 1.018 177.488 176.519 -0.083 0.000 1.276 99 W CA 0.531 57.841 57.345 -0.058 0.000 1.210 99 W CB 0.792 30.199 29.460 -0.089 0.000 1.143 99 W HN 0.743 nan 8.180 nan 0.000 0.563 100 R N 1.433 121.997 120.500 0.106 0.000 2.739 100 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 100 R C -1.600 174.701 176.300 0.001 0.000 1.010 100 R CA -1.305 54.825 56.100 0.050 0.000 0.897 100 R CB 1.612 31.956 30.300 0.074 0.000 1.236 100 R HN 0.183 nan 8.270 nan 0.000 0.466 101 F N 2.395 122.442 119.950 0.161 0.000 2.394 101 F HA 0.460 4.987 4.527 -0.000 0.000 0.340 101 F C 0.703 176.635 175.800 0.220 0.000 1.105 101 F CA -0.517 57.606 58.000 0.204 0.000 1.124 101 F CB 0.977 40.072 39.000 0.158 0.000 1.145 101 F HN 0.321 nan 8.300 nan 0.000 0.505 102 I N 0.419 121.255 120.570 0.442 0.000 2.957 102 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 102 I C -0.750 175.505 176.117 0.231 0.000 1.063 102 I CA -1.360 60.098 61.300 0.263 0.000 1.033 102 I CB 2.099 40.130 38.000 0.051 0.000 1.230 102 I HN 0.478 nan 8.210 nan 0.000 0.447 103 R N 4.623 125.150 120.500 0.046 0.000 2.254 103 R HA 0.722 5.061 4.340 -0.000 0.000 0.318 103 R C -0.870 175.310 176.300 -0.200 0.000 1.031 103 R CA -0.456 55.502 56.100 -0.237 0.000 0.905 103 R CB 0.928 31.078 30.300 -0.249 0.000 1.050 103 R HN 0.838 nan 8.270 nan 0.000 0.456 104 I N -0.314 120.162 120.570 -0.157 0.000 2.865 104 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 104 I C -1.159 175.002 176.117 0.073 0.000 1.140 104 I CA -1.318 59.948 61.300 -0.056 0.000 1.021 104 I CB 2.344 40.289 38.000 -0.091 0.000 1.233 104 I HN 0.409 nan 8.210 nan 0.000 0.427 105 D N 3.263 123.695 120.400 0.054 0.000 2.450 105 D HA 0.165 4.805 4.640 -0.000 0.000 0.247 105 D C 0.508 176.721 176.300 -0.145 0.000 1.162 105 D CA 0.511 54.464 54.000 -0.078 0.000 0.879 105 D CB 1.465 42.213 40.800 -0.087 0.000 1.163 105 D HN 0.712 nan 8.370 nan 0.000 0.472 106 T N -0.040 114.398 114.554 -0.192 0.000 2.958 106 T HA 0.518 4.868 4.350 -0.000 0.000 0.256 106 T C -0.170 174.460 174.700 -0.118 0.000 0.983 106 T CA 0.463 62.488 62.100 -0.126 0.000 0.924 106 T CB 0.335 69.153 68.868 -0.084 0.000 1.136 106 T HN 0.533 nan 8.240 nan 0.000 0.506 107 A N -0.448 122.278 122.820 -0.156 0.000 2.515 107 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 107 A C -1.647 175.858 177.584 -0.131 0.000 1.065 107 A CA -0.622 51.346 52.037 -0.116 0.000 0.641 107 A CB 0.647 19.595 19.000 -0.087 0.000 1.306 107 A HN 0.237 nan 8.150 nan 0.000 0.441 108 c N 1.592 120.134 118.600 -0.096 0.000 2.346 108 c HA 0.807 5.377 4.570 -0.000 0.000 0.326 108 c C -0.498 173.543 174.090 -0.082 0.000 1.224 108 c CA 0.226 56.502 56.329 -0.088 0.000 1.408 108 c CB -0.455 42.016 42.510 -0.065 0.000 2.089 108 c HN 1.744 nan 8.230 nan 0.000 0.456 109 V N 3.494 123.350 119.914 -0.098 0.000 3.102 109 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 109 V C 0.034 176.044 176.094 -0.139 0.000 1.135 109 V CA -0.750 61.486 62.300 -0.107 0.000 1.022 109 V CB 0.977 32.733 31.823 -0.111 0.000 1.056 109 V HN 0.941 nan 8.190 nan 0.000 0.436 110 c N 2.111 120.620 118.600 -0.151 0.000 2.527 110 c HA 0.766 5.336 4.570 -0.000 0.000 0.396 110 c C 0.093 174.029 174.090 -0.258 0.000 1.289 110 c CA 0.166 56.377 56.329 -0.196 0.000 2.047 110 c CB 0.047 42.459 42.510 -0.164 0.000 2.568 110 c HN 0.884 nan 8.230 nan 0.000 0.573 111 V N 7.875 127.567 119.914 -0.370 0.000 2.482 111 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 111 V C -0.508 175.388 176.094 -0.330 0.000 1.026 111 V CA -0.483 61.586 62.300 -0.386 0.000 0.856 111 V CB 1.429 32.949 31.823 -0.505 0.000 1.001 111 V HN 0.757 nan 8.190 nan 0.000 0.424 112 L N 3.839 124.919 121.223 -0.239 0.000 2.453 112 L HA 0.602 4.942 4.340 -0.000 0.000 0.261 112 L C 0.497 177.419 176.870 0.086 0.000 1.179 112 L CA 0.565 55.330 54.840 -0.125 0.000 0.813 112 L CB 1.456 43.257 42.059 -0.430 0.000 1.110 112 L HN 0.655 nan 8.230 nan 0.000 0.466 113 S N 0.745 116.625 115.700 0.301 0.000 2.668 113 S HA 0.491 4.960 4.470 -0.000 0.000 0.277 113 S C -0.677 174.152 174.600 0.380 0.000 1.170 113 S CA -0.761 57.622 58.200 0.304 0.000 0.994 113 S CB 0.866 64.194 63.200 0.214 0.000 1.051 113 S HN 0.547 nan 8.310 nan 0.000 0.484 114 R N 3.405 124.048 120.500 0.239 0.000 2.389 114 R HA 0.264 4.604 4.340 -0.000 0.000 0.295 114 R C -0.051 176.201 176.300 -0.080 0.000 1.075 114 R CA -0.226 55.811 56.100 -0.105 0.000 1.005 114 R CB 0.430 30.520 30.300 -0.350 0.000 0.987 114 R HN 0.428 nan 8.270 nan 0.000 0.452 115 K N 3.552 123.876 120.400 -0.127 0.000 2.368 115 K HA 0.125 4.445 4.320 -0.000 0.000 0.282 115 K C -0.025 176.525 176.600 -0.084 0.000 1.035 115 K CA 0.083 56.331 56.287 -0.065 0.000 0.973 115 K CB 1.097 33.569 32.500 -0.047 0.000 0.957 115 K HN 0.686 nan 8.250 nan 0.000 0.474 116 A N 3.089 125.881 122.820 -0.047 0.000 2.863 116 A HA 0.080 4.400 4.320 -0.000 0.000 0.246 116 A C -0.161 177.397 177.584 -0.043 0.000 1.772 116 A CA 0.141 52.152 52.037 -0.043 0.000 1.456 116 A CB -1.053 17.933 19.000 -0.023 0.000 0.930 116 A HN 0.790 nan 8.150 nan 0.000 0.630 117 T N -2.440 112.081 114.554 -0.054 0.000 2.831 117 T HA 0.768 5.118 4.350 -0.000 0.000 0.333 117 T C -0.697 173.980 174.700 -0.039 0.000 1.684 117 T CA -1.059 61.018 62.100 -0.039 0.000 1.049 117 T CB 1.444 70.295 68.868 -0.028 0.000 1.518 117 T HN 0.538 nan 8.240 nan 0.000 0.491 118 R N 0.000 120.483 120.500 -0.029 0.000 2.786 118 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 118 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 118 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535