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 2inn_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVNALYDYKF EPKDKVENFH GXQLLYVYWP DHLLFCAPFA LLVQPGXTFS DATA SEQUENCE ALVDEILKPA TAAHPDSAKA DFLNAEWLLN DEPFTPKADA SLKEQGIDHK DATA SEQUENCE SXLTVTTPGL KGXANAGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 3 V N 4.284 124.160 119.914 -0.064 0.000 2.678 3 V HA -0.085 4.035 4.120 -0.000 0.000 0.304 3 V C 0.468 176.454 176.094 -0.180 0.000 1.086 3 V CA 0.696 62.902 62.300 -0.157 0.000 1.246 3 V CB -0.144 31.539 31.823 -0.235 0.000 0.861 3 V HN 0.746 nan 8.190 nan 0.000 0.491 4 N N 3.587 122.178 118.700 -0.181 0.000 2.479 4 N HA 0.713 5.453 4.740 -0.000 0.000 0.285 4 N C -0.204 175.162 175.510 -0.240 0.000 1.075 4 N CA 0.197 53.149 53.050 -0.163 0.000 0.967 4 N CB 1.575 40.003 38.487 -0.098 0.000 1.137 4 N HN 0.926 nan 8.380 nan 0.000 0.472 5 A N 0.796 123.493 122.820 -0.205 0.000 2.583 5 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 5 A C -0.495 177.044 177.584 -0.076 0.000 1.151 5 A CA -0.498 51.406 52.037 -0.221 0.000 0.695 5 A CB 0.731 19.507 19.000 -0.372 0.000 1.290 5 A HN 0.553 nan 8.150 nan 0.000 0.419 6 L N -0.241 121.014 121.223 0.054 0.000 2.693 6 L HA 0.393 4.733 4.340 -0.000 0.000 0.235 6 L C -0.386 176.652 176.870 0.279 0.000 1.127 6 L CA 0.468 55.401 54.840 0.154 0.000 0.914 6 L CB -0.648 41.525 42.059 0.189 0.000 1.193 6 L HN 0.735 nan 8.230 nan 0.000 0.502 7 Y N -4.326 116.036 120.300 0.104 0.000 2.818 7 Y HA 0.594 5.144 4.550 0.000 0.000 0.322 7 Y C -0.599 175.355 175.900 0.091 0.000 1.323 7 Y CA -2.426 55.722 58.100 0.080 0.000 1.090 7 Y CB -0.223 38.283 38.460 0.078 0.000 1.328 7 Y HN -0.128 nan 8.280 nan 0.000 0.482 8 D N 0.691 121.149 120.400 0.097 0.000 2.359 8 D HA 0.047 4.687 4.640 -0.000 0.000 0.250 8 D C -1.351 174.860 176.300 -0.148 0.000 1.264 8 D CA 0.113 54.096 54.000 -0.028 0.000 0.911 8 D CB -0.432 40.371 40.800 0.006 0.000 1.056 8 D HN 0.531 nan 8.370 nan 0.000 0.499 9 Y N 4.046 124.114 120.300 -0.387 0.000 2.640 9 Y HA 0.237 4.787 4.550 -0.000 0.000 0.355 9 Y C -0.219 175.510 175.900 -0.285 0.000 1.088 9 Y CA 0.188 58.039 58.100 -0.414 0.000 1.443 9 Y CB 0.034 38.329 38.460 -0.276 0.000 1.224 9 Y HN 0.228 nan 8.280 nan 0.000 0.516 10 K N 4.855 124.783 120.400 -0.786 0.000 2.553 10 K HA 0.501 4.821 4.320 -0.000 0.000 0.250 10 K C -1.956 174.110 176.600 -0.889 0.000 0.953 10 K CA -0.397 55.574 56.287 -0.527 0.000 0.800 10 K CB 1.392 33.708 32.500 -0.306 0.000 1.243 10 K HN 0.385 nan 8.250 nan 0.000 0.435 11 F N 1.153 121.039 119.950 -0.107 0.000 2.591 11 F HA 0.300 4.827 4.527 -0.000 0.000 0.309 11 F C 0.019 175.799 175.800 -0.033 0.000 1.098 11 F CA -1.044 56.903 58.000 -0.088 0.000 0.937 11 F CB 1.671 40.587 39.000 -0.140 0.000 1.250 11 F HN 0.239 nan 8.300 nan 0.000 0.447 12 E N 3.130 123.416 120.200 0.144 0.000 2.414 12 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 12 E C -2.190 174.477 176.600 0.111 0.000 1.000 12 E CA -1.485 54.975 56.400 0.100 0.000 0.914 12 E CB -0.051 29.690 29.700 0.070 0.000 0.948 12 E HN 0.218 nan 8.360 nan 0.000 0.444 13 P HA 0.020 nan 4.420 nan 0.000 0.263 13 P C 0.321 177.680 177.300 0.098 0.000 1.195 13 P CA 0.016 63.176 63.100 0.100 0.000 0.762 13 P CB 0.646 32.407 31.700 0.102 0.000 0.799 14 K N 1.548 122.000 120.400 0.088 0.000 2.442 14 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 14 K C 0.155 176.836 176.600 0.135 0.000 1.044 14 K CA 1.077 57.411 56.287 0.078 0.000 0.948 14 K CB 0.043 32.573 32.500 0.050 0.000 0.762 14 K HN 0.458 nan 8.250 nan 0.000 0.472 15 D N 0.270 120.789 120.400 0.198 0.000 2.469 15 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 15 D C -0.326 176.241 176.300 0.445 0.000 1.135 15 D CA -0.032 54.192 54.000 0.373 0.000 0.834 15 D CB 0.344 41.334 40.800 0.317 0.000 1.009 15 D HN -0.053 nan 8.370 nan 0.000 0.507 16 K N 1.102 121.660 120.400 0.265 0.000 2.441 16 K HA -0.132 4.188 4.320 -0.000 0.000 0.256 16 K C 1.309 178.013 176.600 0.173 0.000 1.051 16 K CA -0.051 56.350 56.287 0.189 0.000 1.154 16 K CB 0.890 33.458 32.500 0.114 0.000 0.768 16 K HN -0.080 nan 8.250 nan 0.000 0.482 17 V N 3.652 123.478 119.914 -0.147 0.000 2.527 17 V HA -0.287 3.833 4.120 -0.000 0.000 0.255 17 V C 1.516 177.529 176.094 -0.136 0.000 1.081 17 V CA 2.271 64.207 62.300 -0.606 0.000 1.092 17 V CB -0.245 31.173 31.823 -0.675 0.000 0.673 17 V HN 0.743 nan 8.190 nan 0.000 0.470 18 E N 0.354 120.520 120.200 -0.056 0.000 2.396 18 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 18 E C 1.484 178.041 176.600 -0.071 0.000 1.023 18 E CA 1.069 57.439 56.400 -0.050 0.000 0.857 18 E CB -0.221 29.459 29.700 -0.033 0.000 0.775 18 E HN 0.588 nan 8.360 nan 0.000 0.525 19 N N -0.739 117.970 118.700 0.015 0.000 2.268 19 N HA 0.076 4.816 4.740 -0.000 0.000 0.204 19 N C -0.369 174.874 175.510 -0.444 0.000 1.124 19 N CA 0.198 53.126 53.050 -0.204 0.000 0.838 19 N CB 0.343 38.716 38.487 -0.189 0.000 0.994 19 N HN 0.148 nan 8.380 nan 0.000 0.489 20 F N -0.498 119.276 119.950 -0.294 0.000 2.708 20 F HA 0.209 4.736 4.527 0.000 0.000 0.300 20 F C -0.011 175.709 175.800 -0.132 0.000 1.118 20 F CA -0.496 57.387 58.000 -0.194 0.000 1.307 20 F CB -0.287 38.640 39.000 -0.122 0.000 0.986 20 F HN 0.037 nan 8.300 nan 0.000 0.522 21 H N -0.498 118.608 119.070 0.060 0.000 2.748 21 H HA -0.031 4.525 4.556 -0.000 0.000 0.322 21 H C 1.218 176.566 175.328 0.033 0.000 1.208 21 H CA 0.248 56.312 56.048 0.026 0.000 1.151 21 H CB -1.432 28.333 29.762 0.005 0.000 1.505 21 H HN 0.607 nan 8.280 nan 0.000 0.429 25 L N 1.821 122.960 121.223 -0.139 0.000 2.361 25 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 25 L C -0.514 176.073 176.870 -0.471 0.000 1.113 25 L CA -0.641 53.925 54.840 -0.457 0.000 0.849 25 L CB 0.510 42.108 42.059 -0.769 0.000 1.155 25 L HN 0.531 nan 8.230 nan 0.000 0.452 26 L N 4.745 125.728 121.223 -0.400 0.000 2.329 26 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 26 L C -0.987 175.632 176.870 -0.419 0.000 1.014 26 L CA -0.079 54.548 54.840 -0.355 0.000 0.814 26 L CB 1.189 43.134 42.059 -0.191 0.000 1.257 26 L HN 0.243 nan 8.230 nan 0.000 0.424 27 Y N 3.727 124.007 120.300 -0.034 0.000 2.361 27 Y HA 0.680 5.230 4.550 -0.000 0.000 0.332 27 Y C -0.267 175.660 175.900 0.044 0.000 1.101 27 Y CA -0.981 57.124 58.100 0.009 0.000 1.137 27 Y CB 1.905 40.357 38.460 -0.014 0.000 1.207 27 Y HN 0.277 nan 8.280 nan 0.000 0.463 28 V N 3.730 123.797 119.914 0.254 0.000 2.482 28 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 28 V C -1.078 175.103 176.094 0.146 0.000 1.026 28 V CA -1.213 61.203 62.300 0.192 0.000 0.856 28 V CB 1.420 33.340 31.823 0.161 0.000 1.001 28 V HN 0.746 nan 8.190 nan 0.000 0.424 29 Y N 4.556 124.857 120.300 0.001 0.000 2.350 29 Y HA 0.339 4.889 4.550 -0.000 0.000 0.340 29 Y C -0.695 175.243 175.900 0.062 0.000 1.006 29 Y CA -0.761 57.326 58.100 -0.021 0.000 1.166 29 Y CB 0.940 39.403 38.460 0.004 0.000 1.168 29 Y HN 0.774 nan 8.280 nan 0.000 0.502 30 W N 11.784 133.050 121.300 -0.057 0.000 2.298 30 W HA 0.433 5.093 4.660 -0.000 0.000 0.327 30 W C -2.774 173.558 176.519 -0.311 0.000 0.988 30 W CA -3.698 53.512 57.345 -0.225 0.000 1.448 30 W CB 0.291 29.664 29.460 -0.144 0.000 1.243 30 W HN 0.429 nan 8.180 nan 0.000 0.388 31 P HA 0.012 nan 4.420 nan 0.000 0.271 31 P C 0.028 177.165 177.300 -0.271 0.000 1.244 31 P CA 0.716 63.471 63.100 -0.576 0.000 0.793 31 P CB 0.702 32.048 31.700 -0.589 0.000 0.984 32 D N -1.698 118.563 120.400 -0.231 0.000 2.911 32 D HA -0.202 4.438 4.640 -0.000 0.000 0.227 32 D C -0.564 175.219 176.300 -0.862 0.000 1.164 32 D CA 1.347 55.126 54.000 -0.368 0.000 0.782 32 D CB -1.927 38.688 40.800 -0.308 0.000 1.094 32 D HN 0.602 nan 8.370 nan 0.000 0.425 33 H N -0.831 117.954 119.070 -0.476 0.000 2.511 33 H HA 0.333 4.889 4.556 -0.000 0.000 0.228 33 H C 1.196 176.410 175.328 -0.189 0.000 1.424 33 H CA -0.362 55.380 56.048 -0.510 0.000 1.321 33 H CB 0.045 29.132 29.762 -1.125 0.000 1.720 33 H HN 0.011 nan 8.280 nan 0.000 0.512 34 L N 0.746 121.890 121.223 -0.131 0.000 2.610 34 L HA -0.050 4.290 4.340 -0.000 0.000 0.232 34 L C 1.913 178.639 176.870 -0.239 0.000 1.149 34 L CA 0.100 54.918 54.840 -0.036 0.000 0.872 34 L CB -0.103 42.010 42.059 0.090 0.000 0.992 34 L HN 0.406 nan 8.230 nan 0.000 0.447 35 L N 0.551 121.311 121.223 -0.771 0.000 2.034 35 L HA -0.194 4.146 4.340 -0.000 0.000 0.217 35 L C 0.660 177.163 176.870 -0.613 0.000 1.077 35 L CA 1.729 55.891 54.840 -1.130 0.000 0.769 35 L CB -0.577 40.796 42.059 -1.143 0.000 0.890 35 L HN -0.021 nan 8.230 nan 0.000 0.435 36 F N 0.237 120.166 119.950 -0.035 0.000 2.439 36 F HA 0.145 4.672 4.527 -0.000 0.000 0.356 36 F C 2.014 177.806 175.800 -0.013 0.000 1.161 36 F CA -0.205 57.816 58.000 0.036 0.000 1.151 36 F CB -0.085 38.928 39.000 0.022 0.000 1.222 36 F HN 0.285 nan 8.300 nan 0.000 0.558 37 C N 1.302 120.685 119.300 0.137 0.000 2.401 37 C HA 0.281 4.741 4.460 -0.000 0.000 0.286 37 C C 1.120 176.129 174.990 0.032 0.000 1.332 37 C CA 0.393 59.460 59.018 0.082 0.000 1.795 37 C CB -1.603 26.184 27.740 0.077 0.000 1.922 37 C HN 0.800 nan 8.230 nan 0.000 0.520 38 A N -0.470 122.357 122.820 0.012 0.000 2.593 38 A HA 0.796 5.116 4.320 -0.000 0.000 0.290 38 A C -2.952 174.530 177.584 -0.169 0.000 1.126 38 A CA -1.258 50.726 52.037 -0.088 0.000 0.695 38 A CB 0.104 19.068 19.000 -0.060 0.000 1.290 38 A HN 0.195 nan 8.150 nan 0.000 0.414 39 P HA 0.331 nan 4.420 nan 0.000 0.268 39 P C -0.605 176.625 177.300 -0.116 0.000 1.205 39 P CA 0.264 63.231 63.100 -0.222 0.000 0.771 39 P CB 0.007 31.613 31.700 -0.157 0.000 0.858 40 F N 0.645 120.647 119.950 0.088 0.000 2.589 40 F HA 0.221 4.748 4.527 -0.000 0.000 0.352 40 F C 1.242 177.158 175.800 0.193 0.000 1.168 40 F CA -0.369 57.678 58.000 0.080 0.000 1.353 40 F CB 0.235 39.228 39.000 -0.012 0.000 1.116 40 F HN 0.220 nan 8.300 nan 0.000 0.608 41 A N 4.929 127.975 122.820 0.378 0.000 2.273 41 A HA 0.673 4.993 4.320 -0.000 0.000 0.320 41 A C -0.746 176.902 177.584 0.105 0.000 1.358 41 A CA -0.606 51.609 52.037 0.298 0.000 0.910 41 A CB 0.102 19.297 19.000 0.326 0.000 1.159 41 A HN 0.734 nan 8.150 nan 0.000 0.526 42 L N 2.006 123.224 121.223 -0.009 0.000 2.344 42 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 42 L C -0.504 176.309 176.870 -0.095 0.000 1.035 42 L CA -1.005 53.800 54.840 -0.058 0.000 0.807 42 L CB 1.593 43.600 42.059 -0.086 0.000 1.237 42 L HN 0.585 nan 8.230 nan 0.000 0.442 43 L N 3.788 124.978 121.223 -0.054 0.000 2.276 43 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 43 L C -0.355 176.488 176.870 -0.044 0.000 1.024 43 L CA -0.314 54.511 54.840 -0.025 0.000 0.826 43 L CB 1.378 43.460 42.059 0.039 0.000 1.211 43 L HN 0.396 nan 8.230 nan 0.000 0.422 44 V N 2.051 121.928 119.914 -0.062 0.000 2.960 44 V HA 0.628 4.748 4.120 -0.000 0.000 0.315 44 V C -0.301 175.764 176.094 -0.048 0.000 1.087 44 V CA -0.941 61.317 62.300 -0.070 0.000 0.982 44 V CB 1.765 33.525 31.823 -0.105 0.000 1.039 44 V HN 0.750 nan 8.190 nan 0.000 0.437 45 Q N 2.807 122.579 119.800 -0.046 0.000 2.296 45 Q HA 0.326 4.666 4.340 -0.000 0.000 0.262 45 Q C -1.731 174.247 176.000 -0.038 0.000 0.981 45 Q CA -1.275 54.508 55.803 -0.032 0.000 0.905 45 Q CB 1.504 30.226 28.738 -0.027 0.000 1.186 45 Q HN 0.657 nan 8.270 nan 0.000 0.399 46 P HA -0.146 nan 4.420 nan 0.000 0.216 46 P C 0.416 177.705 177.300 -0.018 0.000 1.150 46 P CA 0.891 63.974 63.100 -0.029 0.000 0.837 46 P CB 0.134 31.817 31.700 -0.028 0.000 0.786 50 F N 1.756 121.671 119.950 -0.057 0.000 2.095 50 F HA -0.034 4.493 4.527 0.000 0.000 0.298 50 F C 2.769 178.522 175.800 -0.078 0.000 1.104 50 F CA 2.512 60.459 58.000 -0.088 0.000 1.232 50 F CB -0.500 38.435 39.000 -0.108 0.000 0.987 50 F HN 0.679 nan 8.300 nan 0.000 0.475 51 S N -0.212 115.603 115.700 0.190 0.000 2.380 51 S HA -0.313 4.157 4.470 -0.000 0.000 0.229 51 S C 2.196 176.790 174.600 -0.010 0.000 1.043 51 S CA 1.329 59.585 58.200 0.093 0.000 1.038 51 S CB -0.760 62.486 63.200 0.078 0.000 0.872 51 S HN 0.541 nan 8.310 nan 0.000 0.456 52 A N 0.774 123.569 122.820 -0.041 0.000 1.872 52 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 52 A C 2.044 179.558 177.584 -0.117 0.000 1.187 52 A CA 1.350 53.350 52.037 -0.061 0.000 0.614 52 A CB -0.797 18.172 19.000 -0.051 0.000 0.826 52 A HN 0.453 nan 8.150 nan 0.000 0.442 53 L N 0.223 121.328 121.223 -0.196 0.000 2.010 53 L HA -0.221 4.119 4.340 -0.000 0.000 0.219 53 L C 2.389 179.104 176.870 -0.258 0.000 1.077 53 L CA 2.420 57.089 54.840 -0.285 0.000 0.773 53 L CB -0.730 41.026 42.059 -0.505 0.000 0.892 53 L HN 0.175 nan 8.230 nan 0.000 0.436 54 V N -0.232 119.533 119.914 -0.250 0.000 2.261 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 54 V C 2.283 178.336 176.094 -0.069 0.000 1.047 54 V CA 2.163 64.389 62.300 -0.124 0.000 1.015 54 V CB -0.748 31.102 31.823 0.045 0.000 0.642 54 V HN 0.499 nan 8.190 nan 0.000 0.446 55 D N -0.724 119.650 120.400 -0.044 0.000 2.149 55 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 55 D C 2.199 178.471 176.300 -0.047 0.000 0.972 55 D CA 1.105 55.093 54.000 -0.021 0.000 0.835 55 D CB 0.022 40.818 40.800 -0.006 0.000 0.966 55 D HN 0.523 nan 8.370 nan 0.000 0.476 56 E N -0.775 119.381 120.200 -0.072 0.000 2.364 56 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 56 E C 1.518 178.059 176.600 -0.099 0.000 0.990 56 E CA 0.134 56.491 56.400 -0.072 0.000 0.886 56 E CB 0.736 30.396 29.700 -0.066 0.000 0.866 56 E HN 0.155 nan 8.360 nan 0.000 0.493 57 I N -0.455 120.033 120.570 -0.136 0.000 3.534 57 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 57 I C 2.016 177.990 176.117 -0.238 0.000 1.136 57 I CA 0.220 61.413 61.300 -0.178 0.000 1.475 57 I CB -1.021 36.869 38.000 -0.183 0.000 1.526 57 I HN 0.097 nan 8.210 nan 0.000 0.454 58 L N 1.631 122.698 121.223 -0.261 0.000 2.046 58 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 58 L C 2.452 179.137 176.870 -0.309 0.000 1.077 58 L CA 1.979 56.605 54.840 -0.357 0.000 0.747 58 L CB -0.780 41.017 42.059 -0.437 0.000 0.896 58 L HN 0.105 nan 8.230 nan 0.000 0.432 59 K N -0.429 119.881 120.400 -0.151 0.000 2.009 59 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 59 K C -0.371 176.194 176.600 -0.058 0.000 1.049 59 K CA 2.169 58.441 56.287 -0.026 0.000 0.929 59 K CB -1.344 31.179 32.500 0.038 0.000 0.714 59 K HN 0.267 nan 8.250 nan 0.000 0.440 60 P HA -0.189 nan 4.420 nan 0.000 0.215 60 P C 0.715 177.917 177.300 -0.163 0.000 1.153 60 P CA 1.838 64.883 63.100 -0.091 0.000 0.853 60 P CB -0.000 31.639 31.700 -0.101 0.000 0.788 61 A N -0.822 121.797 122.820 -0.335 0.000 2.067 61 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 61 A C 1.961 179.203 177.584 -0.569 0.000 1.158 61 A CA 2.080 53.745 52.037 -0.620 0.000 0.661 61 A CB -1.622 16.686 19.000 -1.153 0.000 0.801 61 A HN 0.356 nan 8.150 nan 0.000 0.452 62 T N -4.035 110.353 114.554 -0.278 0.000 3.069 62 T HA 0.484 4.834 4.350 -0.000 0.000 0.252 62 T C 1.681 176.611 174.700 0.382 0.000 1.053 62 T CA 0.829 62.939 62.100 0.017 0.000 0.964 62 T CB 0.116 69.006 68.868 0.038 0.000 1.005 62 T HN 0.444 nan 8.240 nan 0.000 0.532 63 A N 2.097 125.049 122.820 0.219 0.000 1.927 63 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 63 A C 2.717 180.502 177.584 0.334 0.000 1.185 63 A CA 1.994 54.177 52.037 0.243 0.000 0.639 63 A CB -1.416 17.670 19.000 0.142 0.000 0.820 63 A HN 0.820 nan 8.150 nan 0.000 0.451 64 A N -1.764 121.304 122.820 0.414 0.000 2.125 64 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 64 A C 1.313 179.053 177.584 0.261 0.000 1.156 64 A CA 0.857 53.073 52.037 0.298 0.000 0.671 64 A CB -0.584 18.572 19.000 0.261 0.000 0.794 64 A HN 0.642 nan 8.150 nan 0.000 0.459 65 H N 0.610 119.906 119.070 0.377 0.000 2.646 65 H HA 0.206 4.762 4.556 -0.000 0.000 0.325 65 H C -1.789 173.691 175.328 0.253 0.000 1.075 65 H CA -1.851 54.359 56.048 0.270 0.000 1.421 65 H CB 1.407 31.419 29.762 0.417 0.000 1.461 65 H HN 0.096 nan 8.280 nan 0.000 0.525 66 P HA -0.073 nan 4.420 nan 0.000 0.234 66 P C 0.390 177.928 177.300 0.396 0.000 1.167 66 P CA 0.605 63.883 63.100 0.296 0.000 0.763 66 P CB 0.552 32.319 31.700 0.113 0.000 0.835 67 D N -0.647 120.109 120.400 0.594 0.000 2.289 67 D HA -0.077 4.563 4.640 -0.000 0.000 0.207 67 D C 2.090 178.582 176.300 0.320 0.000 0.966 67 D CA 0.706 54.924 54.000 0.363 0.000 0.868 67 D CB -0.561 40.435 40.800 0.326 0.000 0.943 67 D HN 0.096 nan 8.370 nan 0.000 0.514 68 S N 0.577 116.543 115.700 0.443 0.000 2.372 68 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 68 S C 2.061 176.721 174.600 0.100 0.000 1.044 68 S CA 1.823 60.212 58.200 0.316 0.000 1.050 68 S CB -0.159 63.282 63.200 0.402 0.000 0.901 68 S HN 0.278 nan 8.310 nan 0.000 0.447 69 A N 2.048 124.940 122.820 0.121 0.000 1.902 69 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 69 A C 1.862 179.447 177.584 0.002 0.000 1.181 69 A CA 1.750 53.825 52.037 0.063 0.000 0.623 69 A CB -0.521 18.526 19.000 0.078 0.000 0.818 69 A HN 0.805 nan 8.150 nan 0.000 0.443 70 K N -0.418 119.980 120.400 -0.002 0.000 2.577 70 K HA 0.574 4.894 4.320 -0.000 0.000 0.210 70 K C 0.148 176.677 176.600 -0.119 0.000 1.048 70 K CA 0.286 56.552 56.287 -0.035 0.000 1.188 70 K CB -0.032 32.471 32.500 0.006 0.000 0.910 70 K HN 0.276 nan 8.250 nan 0.000 0.483 71 A N 1.158 123.818 122.820 -0.267 0.000 2.282 71 A HA 0.322 4.642 4.320 -0.000 0.000 0.319 71 A C -0.973 176.289 177.584 -0.536 0.000 1.121 71 A CA -0.615 51.096 52.037 -0.544 0.000 0.836 71 A CB 0.966 19.249 19.000 -1.194 0.000 1.146 71 A HN 0.346 nan 8.150 nan 0.000 0.494 72 D N 0.771 120.878 120.400 -0.488 0.000 2.412 72 D HA 0.394 5.034 4.640 -0.000 0.000 0.276 72 D C -0.067 176.134 176.300 -0.166 0.000 1.196 72 D CA -0.420 53.437 54.000 -0.238 0.000 0.905 72 D CB -0.298 40.447 40.800 -0.092 0.000 1.081 72 D HN 0.222 nan 8.370 nan 0.000 0.502 73 F N 1.254 121.197 119.950 -0.011 0.000 2.095 73 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 73 F C 2.263 178.298 175.800 0.392 0.000 1.104 73 F CA 0.722 58.747 58.000 0.040 0.000 1.232 73 F CB -0.401 38.589 39.000 -0.018 0.000 0.987 73 F HN 0.372 nan 8.300 nan 0.000 0.475 74 L N 0.154 121.683 121.223 0.511 0.000 2.189 74 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 74 L C 0.848 177.982 176.870 0.440 0.000 1.097 74 L CA 1.643 56.775 54.840 0.486 0.000 0.764 74 L CB -0.339 41.881 42.059 0.269 0.000 0.900 74 L HN 0.201 nan 8.230 nan 0.000 0.436 75 N N -0.159 118.734 118.700 0.323 0.000 2.328 75 N HA 0.238 4.978 4.740 -0.000 0.000 0.247 75 N C -0.121 175.510 175.510 0.201 0.000 1.165 75 N CA 0.352 53.532 53.050 0.217 0.000 0.873 75 N CB 0.803 39.351 38.487 0.102 0.000 1.125 75 N HN 0.214 nan 8.380 nan 0.000 0.513 76 A N 0.325 123.310 122.820 0.275 0.000 2.284 76 A HA 0.526 4.846 4.320 -0.000 0.000 0.317 76 A C -0.139 177.451 177.584 0.011 0.000 1.120 76 A CA -0.514 51.545 52.037 0.037 0.000 0.900 76 A CB 1.126 20.049 19.000 -0.129 0.000 1.319 76 A HN 0.127 nan 8.150 nan 0.000 0.494 77 E N -0.110 120.042 120.200 -0.079 0.000 2.257 77 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 77 E C -1.632 174.927 176.600 -0.069 0.000 1.049 77 E CA 0.510 56.916 56.400 0.011 0.000 0.876 77 E CB 0.497 30.205 29.700 0.014 0.000 1.035 77 E HN 0.462 nan 8.360 nan 0.000 0.419 78 W N 3.439 124.821 121.300 0.136 0.000 2.689 78 W HA 0.445 5.105 4.660 -0.000 0.000 0.340 78 W C -1.026 175.603 176.519 0.183 0.000 1.060 78 W CA -0.742 56.713 57.345 0.183 0.000 1.218 78 W CB 0.715 30.355 29.460 0.300 0.000 1.410 78 W HN 0.235 nan 8.180 nan 0.000 0.528 79 L N 3.634 125.087 121.223 0.384 0.000 2.342 79 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 79 L C -0.609 176.391 176.870 0.217 0.000 1.008 79 L CA -1.331 53.678 54.840 0.282 0.000 0.818 79 L CB 1.469 43.637 42.059 0.181 0.000 1.296 79 L HN 0.330 nan 8.230 nan 0.000 0.427 80 L N 4.199 125.500 121.223 0.129 0.000 2.319 80 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 80 L C -0.513 176.385 176.870 0.047 0.000 1.005 80 L CA -0.255 54.561 54.840 -0.040 0.000 0.828 80 L CB 0.894 42.787 42.059 -0.277 0.000 1.227 80 L HN 0.772 nan 8.230 nan 0.000 0.415 81 N N 5.258 123.986 118.700 0.047 0.000 2.669 81 N HA -0.223 4.517 4.740 -0.000 0.000 0.266 81 N C 0.084 175.637 175.510 0.071 0.000 1.024 81 N CA 1.242 54.327 53.050 0.058 0.000 0.766 81 N CB -0.669 37.843 38.487 0.043 0.000 0.898 81 N HN 0.818 nan 8.380 nan 0.000 0.548 82 D N -2.590 117.862 120.400 0.087 0.000 3.059 82 D HA -0.188 4.452 4.640 -0.000 0.000 0.213 82 D C -0.146 176.208 176.300 0.091 0.000 1.144 82 D CA 1.375 55.428 54.000 0.088 0.000 0.975 82 D CB -0.384 40.458 40.800 0.068 0.000 1.125 82 D HN 0.520 nan 8.370 nan 0.000 0.412 83 E N -0.032 120.232 120.200 0.106 0.000 2.227 83 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 83 E C -2.415 174.281 176.600 0.161 0.000 0.907 83 E CA -2.158 54.310 56.400 0.114 0.000 0.786 83 E CB 1.482 31.245 29.700 0.106 0.000 1.191 83 E HN -0.067 nan 8.360 nan 0.000 0.411 84 P HA 0.182 nan 4.420 nan 0.000 0.271 84 P C -0.891 176.552 177.300 0.238 0.000 1.216 84 P CA 0.123 63.328 63.100 0.175 0.000 0.776 84 P CB 0.270 32.036 31.700 0.109 0.000 0.881 85 F N 1.243 121.241 119.950 0.081 0.000 2.641 85 F HA 0.539 5.066 4.527 -0.000 0.000 0.308 85 F C -1.426 174.373 175.800 -0.003 0.000 1.105 85 F CA -0.311 57.708 58.000 0.032 0.000 0.964 85 F CB 1.640 40.670 39.000 0.050 0.000 1.294 85 F HN 0.062 nan 8.300 nan 0.000 0.442 86 T N 5.295 119.271 114.554 -0.965 0.000 2.892 86 T HA 0.402 4.752 4.350 -0.000 0.000 0.311 86 T C -2.830 171.122 174.700 -1.248 0.000 1.033 86 T CA -1.241 60.391 62.100 -0.781 0.000 0.991 86 T CB 1.319 69.944 68.868 -0.404 0.000 0.981 86 T HN 0.270 nan 8.240 nan 0.000 0.457 87 P HA 0.180 nan 4.420 nan 0.000 0.271 87 P C -0.515 176.342 177.300 -0.738 0.000 1.216 87 P CA -0.513 61.904 63.100 -1.139 0.000 0.771 87 P CB 0.468 31.192 31.700 -1.626 0.000 0.864 88 K N 2.402 122.487 120.400 -0.525 0.000 2.263 88 K HA 0.472 4.792 4.320 -0.000 0.000 0.272 88 K C 0.901 177.399 176.600 -0.169 0.000 1.033 88 K CA -0.631 55.484 56.287 -0.287 0.000 0.884 88 K CB 1.456 33.844 32.500 -0.186 0.000 1.107 88 K HN 0.302 nan 8.250 nan 0.000 0.460 89 A N 3.287 126.040 122.820 -0.111 0.000 1.948 89 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 89 A C 1.139 178.760 177.584 0.061 0.000 1.177 89 A CA 1.708 53.756 52.037 0.019 0.000 0.636 89 A CB -0.174 18.835 19.000 0.016 0.000 0.815 89 A HN 0.819 nan 8.150 nan 0.000 0.449 90 D N -1.004 119.406 120.400 0.017 0.000 2.417 90 D HA 0.331 4.971 4.640 -0.000 0.000 0.207 90 D C 0.803 177.116 176.300 0.022 0.000 1.075 90 D CA 0.596 54.608 54.000 0.022 0.000 0.851 90 D CB 0.031 40.834 40.800 0.004 0.000 0.976 90 D HN 0.432 nan 8.370 nan 0.000 0.505 91 A N 1.691 124.521 122.820 0.018 0.000 2.425 91 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 91 A C 0.861 178.476 177.584 0.051 0.000 1.077 91 A CA -0.206 51.845 52.037 0.023 0.000 0.781 91 A CB 0.366 19.373 19.000 0.011 0.000 1.020 91 A HN 0.137 nan 8.150 nan 0.000 0.494 92 S N 1.521 117.243 115.700 0.036 0.000 2.568 92 S HA 0.178 4.648 4.470 -0.000 0.000 0.282 92 S C 1.056 175.691 174.600 0.060 0.000 1.338 92 S CA -0.479 57.742 58.200 0.035 0.000 1.045 92 S CB 0.176 63.387 63.200 0.017 0.000 0.873 92 S HN 0.533 nan 8.310 nan 0.000 0.516 93 L N 2.304 123.558 121.223 0.052 0.000 1.997 93 L HA -0.102 4.238 4.340 -0.000 0.000 0.216 93 L C 2.636 179.536 176.870 0.050 0.000 1.074 93 L CA 2.220 57.099 54.840 0.064 0.000 0.763 93 L CB -1.712 40.343 42.059 -0.006 0.000 0.890 93 L HN 0.854 nan 8.230 nan 0.000 0.434 94 K N 0.232 120.645 120.400 0.021 0.000 2.147 94 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 94 K C 2.050 178.668 176.600 0.030 0.000 1.049 94 K CA 1.447 57.744 56.287 0.016 0.000 0.936 94 K CB -0.316 32.184 32.500 0.002 0.000 0.722 94 K HN 0.453 nan 8.250 nan 0.000 0.446 95 E N 0.429 120.649 120.200 0.033 0.000 2.347 95 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 95 E C 0.411 177.037 176.600 0.043 0.000 1.008 95 E CA 0.803 57.220 56.400 0.029 0.000 0.852 95 E CB 0.162 29.875 29.700 0.020 0.000 0.783 95 E HN 0.653 nan 8.360 nan 0.000 0.505 96 Q N -1.438 118.408 119.800 0.076 0.000 2.165 96 Q HA 0.316 4.656 4.340 -0.000 0.000 0.245 96 Q C 0.795 176.899 176.000 0.174 0.000 0.841 96 Q CA 0.237 56.108 55.803 0.113 0.000 1.078 96 Q CB 0.926 29.746 28.738 0.137 0.000 1.169 96 Q HN 0.203 nan 8.270 nan 0.000 0.475 97 G N 1.562 110.425 108.800 0.105 0.000 2.175 97 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 97 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 97 G C 0.235 175.159 174.900 0.040 0.000 0.982 97 G CA -0.064 45.088 45.100 0.086 0.000 0.641 97 G HN 0.462 nan 8.290 nan 0.000 0.527 98 I N 3.253 123.834 120.570 0.019 0.000 2.624 98 I HA 0.208 4.378 4.170 -0.000 0.000 0.307 98 I C 0.882 176.981 176.117 -0.029 0.000 1.191 98 I CA 0.071 61.343 61.300 -0.046 0.000 1.708 98 I CB -0.377 37.591 38.000 -0.053 0.000 1.521 98 I HN 0.364 nan 8.210 nan 0.000 0.805 99 D N 3.207 123.594 120.400 -0.021 0.000 2.539 99 D HA 0.059 4.699 4.640 -0.000 0.000 0.276 99 D C 0.143 176.436 176.300 -0.011 0.000 1.206 99 D CA -0.577 53.420 54.000 -0.004 0.000 1.081 99 D CB 0.241 41.050 40.800 0.015 0.000 1.142 99 D HN 0.279 nan 8.370 nan 0.000 0.595 100 H N -0.056 118.944 119.070 -0.117 0.000 2.975 100 H HA 0.162 4.718 4.556 -0.000 0.000 0.303 100 H C 0.188 175.419 175.328 -0.163 0.000 1.023 100 H CA 0.783 56.720 56.048 -0.184 0.000 1.473 100 H CB 0.119 29.765 29.762 -0.193 0.000 1.498 100 H HN 0.484 nan 8.280 nan 0.000 0.549 101 K N 2.143 122.249 120.400 -0.490 0.000 3.434 101 K HA -0.164 4.156 4.320 -0.000 0.000 0.303 101 K C -0.063 176.465 176.600 -0.120 0.000 1.351 101 K CA 0.722 56.727 56.287 -0.470 0.000 0.900 101 K CB -1.490 30.742 32.500 -0.447 0.000 1.385 101 K HN 0.631 nan 8.250 nan 0.000 0.477 105 T N 1.715 116.399 114.554 0.216 0.000 2.779 105 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 105 T C -0.744 173.921 174.700 -0.058 0.000 0.987 105 T CA -0.490 61.679 62.100 0.114 0.000 0.966 105 T CB 2.321 71.257 68.868 0.113 0.000 0.933 105 T HN 0.324 nan 8.240 nan 0.000 0.442 106 V N 4.249 124.011 119.914 -0.254 0.000 2.380 106 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 106 V C -0.403 175.519 176.094 -0.286 0.000 1.015 106 V CA -0.322 61.600 62.300 -0.630 0.000 0.834 106 V CB 1.279 32.378 31.823 -1.206 0.000 1.009 106 V HN 0.968 nan 8.190 nan 0.000 0.428 107 T N 5.414 119.845 114.554 -0.206 0.000 2.743 107 T HA 0.377 4.727 4.350 -0.000 0.000 0.293 107 T C 0.297 174.989 174.700 -0.013 0.000 0.945 107 T CA 0.014 62.092 62.100 -0.037 0.000 1.030 107 T CB 0.663 69.506 68.868 -0.043 0.000 0.912 107 T HN 0.941 nan 8.240 nan 0.000 0.483 108 T N 2.582 117.216 114.554 0.134 0.000 2.771 108 T HA 0.470 4.820 4.350 -0.000 0.000 0.291 108 T C -2.797 171.947 174.700 0.074 0.000 0.954 108 T CA -2.033 60.121 62.100 0.090 0.000 1.045 108 T CB 0.650 69.620 68.868 0.170 0.000 0.917 108 T HN 0.149 nan 8.240 nan 0.000 0.484 109 P HA 0.447 nan 4.420 nan 0.000 0.287 109 P C 1.072 178.389 177.300 0.028 0.000 1.281 109 P CA 0.252 63.365 63.100 0.023 0.000 0.781 109 P CB 0.776 32.483 31.700 0.012 0.000 0.903 110 G N 2.476 111.295 108.800 0.031 0.000 2.179 110 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 110 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 110 G C -0.255 174.675 174.900 0.048 0.000 0.977 110 G CA -0.342 44.776 45.100 0.030 0.000 0.641 110 G HN 0.477 nan 8.290 nan 0.000 0.533 111 L N 0.767 122.039 121.223 0.082 0.000 2.318 111 L HA 0.500 4.840 4.340 -0.000 0.000 0.277 111 L C 0.203 177.131 176.870 0.096 0.000 1.008 111 L CA -0.890 54.026 54.840 0.126 0.000 0.846 111 L CB 1.499 43.684 42.059 0.211 0.000 1.220 111 L HN -0.044 nan 8.230 nan 0.000 0.423 112 K N 2.707 123.092 120.400 -0.025 0.000 2.758 112 K HA 0.412 4.732 4.320 -0.000 0.000 0.208 112 K C 0.518 176.922 176.600 -0.327 0.000 1.091 112 K CA -0.099 56.090 56.287 -0.163 0.000 1.059 112 K CB 1.161 33.603 32.500 -0.096 0.000 0.801 112 K HN 0.715 nan 8.250 nan 0.000 0.470 116 N N -0.097 118.593 118.700 -0.018 0.000 2.644 116 N HA 0.480 5.220 4.740 -0.000 0.000 0.313 116 N C -0.036 175.460 175.510 -0.025 0.000 1.863 116 N CA 0.818 53.855 53.050 -0.021 0.000 0.918 116 N CB 1.179 39.655 38.487 -0.018 0.000 1.320 116 N HN 0.833 nan 8.380 nan 0.000 0.490 117 A N -0.864 121.944 122.820 -0.021 0.000 2.585 117 A HA 0.427 4.747 4.320 -0.000 0.000 0.266 117 A C 1.210 178.796 177.584 0.004 0.000 1.178 117 A CA 0.232 52.262 52.037 -0.012 0.000 0.966 117 A CB 0.090 19.077 19.000 -0.022 0.000 1.170 117 A HN 0.249 nan 8.150 nan 0.000 0.558 118 G N -0.734 108.037 108.800 -0.047 0.000 2.283 118 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.280 118 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.280 118 G C 0.042 174.873 174.900 -0.115 0.000 1.029 118 G CA 0.983 46.008 45.100 -0.125 0.000 0.840 118 G HN 0.836 nan 8.290 nan 0.000 0.505 119 Y N 0.000 120.189 120.300 -0.185 0.000 2.660 119 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 119 Y CA 0.000 58.025 58.100 -0.124 0.000 1.940 119 Y CB 0.000 38.399 38.460 -0.102 0.000 1.050 119 Y HN 0.000 nan 8.280 nan 0.000 0.758