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 1b5m_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTYYRLEEV AKRNTAEETW MVIHGRVYDI TRFLSEHPGG EEVLLEQAGA DATA SEQUENCE DATESFEDVG HSPDAREMLK QYYIGDVHPN DLKP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.605 177.584 0.035 0.000 1.274 3 A CA 0.000 52.056 52.037 0.031 0.000 0.836 3 A CB 0.000 19.014 19.000 0.024 0.000 0.831 4 V N 2.092 122.032 119.914 0.044 0.000 2.788 4 V HA 0.199 4.319 4.120 0.000 0.000 0.307 4 V C 1.082 177.178 176.094 0.003 0.000 1.069 4 V CA 1.012 63.310 62.300 -0.003 0.000 1.173 4 V CB 1.324 33.127 31.823 -0.034 0.000 0.925 4 V HN 0.850 nan 8.190 nan 0.000 0.492 5 T N 5.190 119.678 114.554 -0.110 0.000 2.922 5 T HA 0.550 4.900 4.350 0.000 0.000 0.285 5 T C -0.878 173.701 174.700 -0.202 0.000 1.005 5 T CA 0.029 62.079 62.100 -0.082 0.000 1.061 5 T CB 0.655 69.446 68.868 -0.129 0.000 1.007 5 T HN 0.442 nan 8.240 nan 0.000 0.502 6 Y N 0.095 120.273 120.300 -0.204 0.000 2.536 6 Y HA 0.606 5.156 4.550 0.000 0.000 0.347 6 Y C -0.556 175.161 175.900 -0.305 0.000 1.000 6 Y CA -1.339 56.672 58.100 -0.148 0.000 1.051 6 Y CB 1.252 39.646 38.460 -0.109 0.000 1.259 6 Y HN 0.568 nan 8.280 nan 0.000 0.468 7 Y N 0.098 120.506 120.300 0.180 0.000 2.650 7 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 7 Y C -0.209 175.815 175.900 0.207 0.000 1.082 7 Y CA -1.336 56.853 58.100 0.148 0.000 1.171 7 Y CB 1.868 40.363 38.460 0.058 0.000 1.326 7 Y HN 0.403 nan 8.280 nan 0.000 0.513 8 R N 0.658 121.357 120.500 0.332 0.000 2.621 8 R HA 0.433 4.773 4.340 0.000 0.000 0.292 8 R C 0.469 176.880 176.300 0.186 0.000 0.969 8 R CA -0.469 55.747 56.100 0.193 0.000 0.887 8 R CB 1.054 31.377 30.300 0.038 0.000 1.180 8 R HN 0.790 nan 8.270 nan 0.000 0.450 9 L N 1.837 123.141 121.223 0.135 0.000 2.054 9 L HA -0.353 3.987 4.340 0.000 0.000 0.220 9 L C 2.274 179.201 176.870 0.095 0.000 1.081 9 L CA 1.719 56.623 54.840 0.107 0.000 0.780 9 L CB -0.391 41.713 42.059 0.075 0.000 0.893 9 L HN 0.787 nan 8.230 nan 0.000 0.438 10 E N 0.901 121.144 120.200 0.072 0.000 2.049 10 E HA -0.262 4.089 4.350 0.000 0.000 0.198 10 E C 1.882 178.525 176.600 0.071 0.000 1.007 10 E CA 2.227 58.658 56.400 0.052 0.000 0.809 10 E CB -0.048 29.669 29.700 0.029 0.000 0.749 10 E HN 0.646 nan 8.360 nan 0.000 0.450 11 E N 0.184 120.460 120.200 0.126 0.000 2.110 11 E HA -0.139 4.211 4.350 0.000 0.000 0.193 11 E C 2.366 179.067 176.600 0.169 0.000 0.988 11 E CA 1.384 57.883 56.400 0.165 0.000 0.804 11 E CB -0.203 29.688 29.700 0.318 0.000 0.745 11 E HN 0.097 nan 8.360 nan 0.000 0.458 12 V N 1.920 121.985 119.914 0.252 0.000 2.252 12 V HA -0.335 3.785 4.120 0.000 0.000 0.249 12 V C 2.461 178.616 176.094 0.100 0.000 1.056 12 V CA 1.983 64.451 62.300 0.280 0.000 1.022 12 V CB -0.981 30.979 31.823 0.229 0.000 0.641 12 V HN 0.412 nan 8.190 nan 0.000 0.445 13 A N -0.335 122.520 122.820 0.059 0.000 2.084 13 A HA -0.273 4.047 4.320 0.000 0.000 0.221 13 A C 2.205 179.757 177.584 -0.053 0.000 1.161 13 A CA 2.046 54.087 52.037 0.007 0.000 0.653 13 A CB -0.522 18.487 19.000 0.014 0.000 0.802 13 A HN 0.630 nan 8.150 nan 0.000 0.457 14 K N -0.886 119.457 120.400 -0.095 0.000 2.288 14 K HA -0.027 4.293 4.320 0.000 0.000 0.201 14 K C 0.782 177.242 176.600 -0.233 0.000 1.048 14 K CA 0.785 56.984 56.287 -0.146 0.000 0.956 14 K CB 0.016 32.432 32.500 -0.140 0.000 0.746 14 K HN 0.205 nan 8.250 nan 0.000 0.461 15 R N 1.650 121.944 120.500 -0.344 0.000 3.732 15 R HA 0.052 4.392 4.340 0.000 0.000 0.258 15 R C 0.389 176.561 176.300 -0.214 0.000 1.661 15 R CA 0.004 55.827 56.100 -0.463 0.000 1.424 15 R CB -0.807 28.869 30.300 -1.040 0.000 1.308 15 R HN 0.403 nan 8.270 nan 0.000 0.634 16 N N -1.483 117.138 118.700 -0.132 0.000 2.521 16 N HA -0.074 4.667 4.740 0.000 0.000 0.188 16 N C -0.174 175.304 175.510 -0.053 0.000 1.146 16 N CA 0.173 53.184 53.050 -0.065 0.000 0.893 16 N CB 0.266 38.724 38.487 -0.050 0.000 0.975 16 N HN 0.067 nan 8.380 nan 0.000 0.451 17 T N -3.211 111.299 114.554 -0.074 0.000 2.922 17 T HA 0.622 4.972 4.350 0.000 0.000 0.281 17 T C 1.220 175.903 174.700 -0.028 0.000 1.005 17 T CA -0.581 61.490 62.100 -0.048 0.000 0.982 17 T CB 1.697 70.532 68.868 -0.055 0.000 1.158 17 T HN 0.029 nan 8.240 nan 0.000 0.566 18 A N -0.365 122.445 122.820 -0.016 0.000 2.072 18 A HA 0.063 4.383 4.320 0.000 0.000 0.216 18 A C 2.160 179.746 177.584 0.003 0.000 1.156 18 A CA 0.462 52.498 52.037 -0.001 0.000 0.701 18 A CB -0.656 18.344 19.000 -0.000 0.000 0.816 18 A HN 0.778 nan 8.150 nan 0.000 0.458 19 E N 0.057 120.250 120.200 -0.012 0.000 2.072 19 E HA -0.048 4.302 4.350 0.000 0.000 0.191 19 E C 0.196 176.791 176.600 -0.007 0.000 0.985 19 E CA 0.866 57.259 56.400 -0.011 0.000 0.801 19 E CB 0.083 29.767 29.700 -0.027 0.000 0.750 19 E HN 0.734 nan 8.360 nan 0.000 0.452 20 E N -0.282 119.896 120.200 -0.036 0.000 2.334 20 E HA 0.195 4.545 4.350 0.000 0.000 0.280 20 E C -1.549 175.007 176.600 -0.072 0.000 0.899 20 E CA -0.101 56.271 56.400 -0.047 0.000 0.813 20 E CB 1.554 31.170 29.700 -0.141 0.000 1.318 20 E HN -0.179 nan 8.360 nan 0.000 0.399 21 T N 3.191 117.793 114.554 0.079 0.000 2.770 21 T HA 0.473 4.823 4.350 0.000 0.000 0.283 21 T C -1.015 173.950 174.700 0.442 0.000 0.988 21 T CA -0.586 61.600 62.100 0.143 0.000 0.957 21 T CB 0.454 69.380 68.868 0.097 0.000 0.930 21 T HN 0.218 nan 8.240 nan 0.000 0.443 22 W N 2.428 123.700 121.300 -0.047 0.000 2.882 22 W HA 0.832 5.492 4.660 0.000 0.000 0.345 22 W C -0.164 176.325 176.519 -0.050 0.000 1.125 22 W CA -1.557 55.747 57.345 -0.068 0.000 1.167 22 W CB 1.616 31.001 29.460 -0.125 0.000 1.431 22 W HN 0.496 nan 8.180 nan 0.000 0.543 23 M N 0.821 120.520 119.600 0.164 0.000 2.643 23 M HA 0.550 5.030 4.480 0.000 0.000 0.276 23 M C -2.081 174.261 176.300 0.070 0.000 1.200 23 M CA -0.565 54.784 55.300 0.082 0.000 0.863 23 M CB 2.106 34.720 32.600 0.023 0.000 1.711 23 M HN 0.011 nan 8.290 nan 0.000 0.492 24 V N 3.842 123.775 119.914 0.032 0.000 2.444 24 V HA 0.607 4.727 4.120 0.000 0.000 0.294 24 V C -1.066 175.017 176.094 -0.018 0.000 1.022 24 V CA -0.415 61.893 62.300 0.014 0.000 0.850 24 V CB 1.795 33.619 31.823 0.002 0.000 0.992 24 V HN 0.663 nan 8.190 nan 0.000 0.426 25 I N 4.718 125.312 120.570 0.040 0.000 2.447 25 I HA 0.527 4.697 4.170 0.000 0.000 0.287 25 I C -0.026 176.068 176.117 -0.039 0.000 1.023 25 I CA -0.675 60.522 61.300 -0.171 0.000 1.083 25 I CB 1.487 39.180 38.000 -0.511 0.000 1.245 25 I HN 0.651 nan 8.210 nan 0.000 0.434 26 H N 4.456 123.517 119.070 -0.014 0.000 2.626 26 H HA -0.179 4.377 4.556 0.000 0.000 0.317 26 H C 1.297 176.634 175.328 0.015 0.000 1.140 26 H CA 0.911 56.964 56.048 0.008 0.000 1.134 26 H CB -1.232 28.533 29.762 0.005 0.000 1.486 26 H HN 1.123 nan 8.280 nan 0.000 0.417 27 G N 0.183 109.043 108.800 0.100 0.000 2.225 27 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 27 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 27 G C 0.228 175.124 174.900 -0.007 0.000 1.024 27 G CA 0.726 45.857 45.100 0.052 0.000 0.784 27 G HN 0.629 nan 8.290 nan 0.000 0.507 28 R N -1.362 119.101 120.500 -0.061 0.000 2.628 28 R HA 0.647 4.987 4.340 0.000 0.000 0.288 28 R C -0.029 175.942 176.300 -0.550 0.000 0.980 28 R CA -0.739 55.209 56.100 -0.253 0.000 0.891 28 R CB 2.357 32.556 30.300 -0.168 0.000 1.188 28 R HN 0.122 nan 8.270 nan 0.000 0.450 29 V N 3.126 122.622 119.914 -0.696 0.000 2.743 29 V HA 0.533 4.653 4.120 0.000 0.000 0.301 29 V C -0.823 174.668 176.094 -1.005 0.000 1.057 29 V CA -0.449 61.440 62.300 -0.685 0.000 1.006 29 V CB 0.937 32.369 31.823 -0.651 0.000 1.024 29 V HN 0.604 nan 8.190 nan 0.000 0.473 30 Y N 0.189 120.240 120.300 -0.415 0.000 2.571 30 Y HA 0.486 5.036 4.550 0.000 0.000 0.341 30 Y C -0.612 175.050 175.900 -0.397 0.000 1.076 30 Y CA -1.337 56.548 58.100 -0.357 0.000 1.029 30 Y CB 1.511 39.880 38.460 -0.151 0.000 1.308 30 Y HN 0.567 nan 8.280 nan 0.000 0.461 31 D N 1.481 121.807 120.400 -0.123 0.000 2.472 31 D HA 0.364 5.004 4.640 0.000 0.000 0.234 31 D C -0.044 176.342 176.300 0.144 0.000 1.088 31 D CA -0.121 53.884 54.000 0.009 0.000 0.882 31 D CB 0.686 41.503 40.800 0.028 0.000 1.037 31 D HN 0.543 nan 8.370 nan 0.000 0.520 32 I N 2.102 122.733 120.570 0.101 0.000 3.428 32 I HA -0.096 4.074 4.170 0.000 0.000 0.286 32 I C 2.110 178.257 176.117 0.049 0.000 1.287 32 I CA 0.302 61.586 61.300 -0.027 0.000 1.396 32 I CB -0.126 37.865 38.000 -0.015 0.000 1.062 32 I HN 0.345 nan 8.210 nan 0.000 0.471 33 T N 1.081 115.713 114.554 0.131 0.000 2.616 33 T HA -0.343 4.007 4.350 0.000 0.000 0.261 33 T C 1.957 176.716 174.700 0.098 0.000 1.105 33 T CA 1.949 64.120 62.100 0.119 0.000 1.159 33 T CB -0.368 68.587 68.868 0.144 0.000 0.856 33 T HN 0.408 nan 8.240 nan 0.000 0.449 34 R N -0.529 120.055 120.500 0.140 0.000 2.280 34 R HA 0.118 4.458 4.340 0.000 0.000 0.207 34 R C 2.034 178.424 176.300 0.151 0.000 1.043 34 R CA 0.490 56.688 56.100 0.162 0.000 1.006 34 R CB -0.251 30.202 30.300 0.255 0.000 0.885 34 R HN 0.368 nan 8.270 nan 0.000 0.467 35 F N 1.276 121.113 119.950 -0.188 0.000 2.270 35 F HA 0.036 4.563 4.527 0.000 0.000 0.295 35 F C 1.686 177.425 175.800 -0.102 0.000 1.087 35 F CA 0.592 58.426 58.000 -0.276 0.000 1.365 35 F CB -0.212 38.387 39.000 -0.669 0.000 1.056 35 F HN -0.161 nan 8.300 nan 0.000 0.506 36 L N -0.201 120.920 121.223 -0.169 0.000 2.143 36 L HA -0.459 3.881 4.340 0.000 0.000 0.231 36 L C 2.433 179.167 176.870 -0.227 0.000 1.106 36 L CA 2.028 56.762 54.840 -0.176 0.000 0.827 36 L CB -1.476 40.551 42.059 -0.053 0.000 0.915 36 L HN 0.105 nan 8.230 nan 0.000 0.448 37 S N -1.412 114.178 115.700 -0.183 0.000 2.423 37 S HA -0.140 4.331 4.470 0.000 0.000 0.231 37 S C 1.774 176.257 174.600 -0.195 0.000 1.014 37 S CA 1.206 59.323 58.200 -0.138 0.000 0.965 37 S CB -0.077 63.083 63.200 -0.068 0.000 0.785 37 S HN 0.404 nan 8.310 nan 0.000 0.495 38 E N 0.453 120.443 120.200 -0.351 0.000 2.140 38 E HA 0.068 4.418 4.350 0.000 0.000 0.191 38 E C 0.719 177.018 176.600 -0.502 0.000 0.973 38 E CA 0.178 56.360 56.400 -0.364 0.000 0.829 38 E CB -0.239 29.277 29.700 -0.306 0.000 0.781 38 E HN 0.555 nan 8.360 nan 0.000 0.466 39 H N 2.038 120.462 119.070 -1.078 0.000 3.248 39 H HA -0.047 4.509 4.556 0.000 0.000 0.258 39 H C -1.632 173.544 175.328 -0.252 0.000 0.923 39 H CA -1.141 54.474 56.048 -0.722 0.000 1.416 39 H CB 0.842 30.324 29.762 -0.468 0.000 1.523 39 H HN -0.003 nan 8.280 nan 0.000 0.528 40 P HA -0.109 nan 4.420 nan 0.000 0.215 40 P C 1.324 178.307 177.300 -0.529 0.000 1.153 40 P CA 1.422 64.296 63.100 -0.376 0.000 0.853 40 P CB 0.041 31.620 31.700 -0.202 0.000 0.788 41 G N -1.449 106.699 108.800 -1.086 0.000 3.124 41 G HA2 0.408 4.368 3.960 0.000 0.000 0.212 41 G HA3 0.408 4.368 3.960 0.000 0.000 0.212 41 G C 0.465 175.220 174.900 -0.242 0.000 1.181 41 G CA 0.351 45.085 45.100 -0.610 0.000 0.803 41 G HN 0.618 nan 8.290 nan 0.000 0.529 42 G N -0.589 108.098 108.800 -0.187 0.000 2.525 42 G HA2 0.007 3.967 3.960 0.000 0.000 0.685 42 G HA3 0.007 3.967 3.960 0.000 0.000 0.685 42 G C -0.009 175.000 174.900 0.182 0.000 1.285 42 G CA -0.167 44.975 45.100 0.070 0.000 0.849 42 G HN 0.145 nan 8.290 nan 0.000 0.653 43 E N 0.367 120.606 120.200 0.064 0.000 2.166 43 E HA 0.159 4.509 4.350 0.000 0.000 0.192 43 E C 1.982 178.606 176.600 0.040 0.000 0.967 43 E CA 1.390 57.809 56.400 0.032 0.000 0.840 43 E CB 0.172 29.870 29.700 -0.003 0.000 0.795 43 E HN 0.606 nan 8.360 nan 0.000 0.470 44 E N 0.435 120.661 120.200 0.043 0.000 2.299 44 E HA -0.031 4.319 4.350 0.000 0.000 0.193 44 E C 1.846 178.475 176.600 0.048 0.000 0.998 44 E CA 0.199 56.620 56.400 0.036 0.000 0.851 44 E CB 0.060 29.776 29.700 0.027 0.000 0.795 44 E HN 0.016 nan 8.360 nan 0.000 0.492 45 V N 0.595 120.556 119.914 0.078 0.000 2.379 45 V HA -0.172 3.948 4.120 0.000 0.000 0.245 45 V C 1.724 177.857 176.094 0.065 0.000 1.044 45 V CA 1.362 63.715 62.300 0.088 0.000 1.036 45 V CB -0.120 31.788 31.823 0.142 0.000 0.664 45 V HN 0.257 nan 8.190 nan 0.000 0.453 46 L N -0.971 120.283 121.223 0.051 0.000 2.023 46 L HA -0.116 4.224 4.340 0.000 0.000 0.205 46 L C 2.405 179.288 176.870 0.021 0.000 1.073 46 L CA 1.465 56.316 54.840 0.017 0.000 0.745 46 L CB -0.650 41.404 42.059 -0.009 0.000 0.900 46 L HN 0.258 nan 8.230 nan 0.000 0.435 47 L N -0.262 120.975 121.223 0.022 0.000 2.191 47 L HA -0.169 4.171 4.340 0.000 0.000 0.212 47 L C 2.556 179.436 176.870 0.017 0.000 1.103 47 L CA 0.882 55.732 54.840 0.017 0.000 0.769 47 L CB -0.429 41.638 42.059 0.013 0.000 0.908 47 L HN 0.322 nan 8.230 nan 0.000 0.438 48 E N 0.230 120.444 120.200 0.024 0.000 2.333 48 E HA -0.173 4.177 4.350 0.000 0.000 0.198 48 E C 0.721 177.334 176.600 0.022 0.000 1.007 48 E CA 0.836 57.250 56.400 0.023 0.000 0.845 48 E CB 0.211 29.930 29.700 0.031 0.000 0.766 48 E HN 0.636 nan 8.360 nan 0.000 0.507 49 Q N -0.667 119.146 119.800 0.022 0.000 2.106 49 Q HA 0.320 4.660 4.340 0.000 0.000 0.273 49 Q C -0.471 175.541 176.000 0.020 0.000 0.853 49 Q CA -0.317 55.499 55.803 0.020 0.000 1.118 49 Q CB 1.455 30.206 28.738 0.023 0.000 1.240 49 Q HN -0.013 nan 8.270 nan 0.000 0.445 50 A N 0.311 123.142 122.820 0.019 0.000 2.531 50 A HA 0.417 4.737 4.320 0.000 0.000 0.236 50 A C 1.446 179.045 177.584 0.026 0.000 1.062 50 A CA 1.233 53.285 52.037 0.024 0.000 0.760 50 A CB -0.237 18.768 19.000 0.008 0.000 0.995 50 A HN 0.717 nan 8.150 nan 0.000 0.501 51 G N 0.694 109.526 108.800 0.053 0.000 2.328 51 G HA2 0.047 4.007 3.960 0.000 0.000 0.256 51 G HA3 0.047 4.007 3.960 0.000 0.000 0.256 51 G C 0.786 175.717 174.900 0.051 0.000 1.014 51 G CA 0.915 46.047 45.100 0.054 0.000 0.620 51 G HN 2.233 nan 8.290 nan 0.000 0.530 52 A N 0.099 122.941 122.820 0.037 0.000 2.296 52 A HA 0.525 4.845 4.320 0.000 0.000 0.264 52 A C 0.328 177.925 177.584 0.023 0.000 1.097 52 A CA 0.621 52.675 52.037 0.028 0.000 0.811 52 A CB 0.381 19.394 19.000 0.021 0.000 1.072 52 A HN 0.494 nan 8.150 nan 0.000 0.495 53 D N 0.994 121.403 120.400 0.015 0.000 2.479 53 D HA 0.396 5.036 4.640 0.000 0.000 0.218 53 D C 0.676 176.965 176.300 -0.018 0.000 1.131 53 D CA 0.230 54.229 54.000 -0.001 0.000 0.916 53 D CB 0.769 41.574 40.800 0.010 0.000 1.022 53 D HN 0.453 nan 8.370 nan 0.000 0.515 54 A N 3.339 126.134 122.820 -0.042 0.000 2.261 54 A HA 0.019 4.339 4.320 0.000 0.000 0.208 54 A C 1.917 179.463 177.584 -0.063 0.000 1.223 54 A CA 0.173 52.188 52.037 -0.036 0.000 0.833 54 A CB -0.321 18.664 19.000 -0.026 0.000 0.830 54 A HN 0.573 nan 8.150 nan 0.000 0.483 55 T N 1.227 115.710 114.554 -0.118 0.000 2.531 55 T HA -0.274 4.076 4.350 0.000 0.000 0.261 55 T C 1.719 176.398 174.700 -0.036 0.000 1.141 55 T CA 2.411 64.397 62.100 -0.191 0.000 1.176 55 T CB -0.341 68.381 68.868 -0.244 0.000 0.863 55 T HN 0.757 nan 8.240 nan 0.000 0.424 56 E N 1.348 121.557 120.200 0.016 0.000 2.114 56 E HA -0.159 4.191 4.350 0.000 0.000 0.199 56 E C 2.456 179.106 176.600 0.083 0.000 1.008 56 E CA 1.604 58.041 56.400 0.061 0.000 0.810 56 E CB -0.508 29.222 29.700 0.051 0.000 0.739 56 E HN 0.583 nan 8.360 nan 0.000 0.456 57 S N 0.229 115.976 115.700 0.078 0.000 2.356 57 S HA -0.211 4.259 4.470 0.000 0.000 0.223 57 S C 1.954 176.658 174.600 0.172 0.000 1.032 57 S CA 1.030 59.294 58.200 0.106 0.000 1.005 57 S CB -0.494 62.755 63.200 0.082 0.000 0.867 57 S HN 0.381 nan 8.310 nan 0.000 0.449 58 F N 2.242 122.173 119.950 -0.033 0.000 2.293 58 F HA 0.120 4.647 4.527 0.000 0.000 0.300 58 F C 2.339 178.187 175.800 0.080 0.000 1.086 58 F CA 1.508 59.473 58.000 -0.059 0.000 1.375 58 F CB -0.173 38.657 39.000 -0.283 0.000 1.045 58 F HN 0.192 nan 8.300 nan 0.000 0.516 59 E N -0.213 120.145 120.200 0.263 0.000 2.230 59 E HA -0.146 4.204 4.350 0.000 0.000 0.192 59 E C 1.365 178.025 176.600 0.099 0.000 0.987 59 E CA 0.692 57.200 56.400 0.179 0.000 0.841 59 E CB -0.375 29.464 29.700 0.231 0.000 0.783 59 E HN 0.532 nan 8.360 nan 0.000 0.481 60 D N 0.333 120.792 120.400 0.099 0.000 2.363 60 D HA -0.029 4.611 4.640 0.000 0.000 0.226 60 D C 1.067 177.393 176.300 0.044 0.000 1.020 60 D CA 0.248 54.288 54.000 0.066 0.000 0.892 60 D CB 0.738 41.577 40.800 0.066 0.000 0.900 60 D HN -0.013 nan 8.370 nan 0.000 0.531 61 V N -0.361 119.581 119.914 0.046 0.000 3.605 61 V HA 0.185 4.305 4.120 0.000 0.000 0.284 61 V C 0.692 176.718 176.094 -0.114 0.000 1.386 61 V CA 0.450 62.745 62.300 -0.008 0.000 1.053 61 V CB 0.732 32.604 31.823 0.082 0.000 0.857 61 V HN 0.263 nan 8.190 nan 0.000 0.436 62 G N 1.178 109.937 108.800 -0.069 0.000 3.129 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.304 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.304 62 G C -0.649 174.096 174.900 -0.257 0.000 0.679 62 G CA -0.054 44.978 45.100 -0.114 0.000 0.812 62 G HN 0.610 nan 8.290 nan 0.000 0.409 63 H N 1.068 119.914 119.070 -0.374 0.000 2.637 63 H HA 0.709 5.265 4.556 0.000 0.000 0.363 63 H C 0.862 176.069 175.328 -0.202 0.000 1.131 63 H CA 0.050 55.847 56.048 -0.420 0.000 1.183 63 H CB 1.743 30.928 29.762 -0.963 0.000 1.637 63 H HN 0.892 nan 8.280 nan 0.000 0.531 64 S N 2.930 118.631 115.700 0.001 0.000 2.617 64 S HA 0.101 4.571 4.470 0.000 0.000 0.255 64 S C -1.562 173.080 174.600 0.070 0.000 1.318 64 S CA -0.786 57.430 58.200 0.027 0.000 0.978 64 S CB 0.778 63.990 63.200 0.019 0.000 0.961 64 S HN 0.478 nan 8.310 nan 0.000 0.582 65 P HA 0.123 nan 4.420 nan 0.000 0.224 65 P C 0.348 177.689 177.300 0.068 0.000 1.157 65 P CA 0.797 63.936 63.100 0.064 0.000 0.799 65 P CB -0.225 31.500 31.700 0.041 0.000 0.809 66 D N 0.610 121.048 120.400 0.063 0.000 2.144 66 D HA -0.107 4.533 4.640 0.000 0.000 0.199 66 D C 2.020 178.376 176.300 0.093 0.000 0.984 66 D CA 1.496 55.536 54.000 0.067 0.000 0.834 66 D CB -1.015 39.820 40.800 0.057 0.000 0.955 66 D HN 0.089 nan 8.370 nan 0.000 0.465 67 A N 0.402 123.299 122.820 0.128 0.000 2.014 67 A HA -0.088 4.232 4.320 0.000 0.000 0.218 67 A C 2.120 179.795 177.584 0.152 0.000 1.163 67 A CA 0.896 53.041 52.037 0.179 0.000 0.652 67 A CB -0.304 18.866 19.000 0.282 0.000 0.808 67 A HN 0.055 nan 8.150 nan 0.000 0.449 68 R N -0.528 120.066 120.500 0.157 0.000 2.090 68 R HA -0.065 4.275 4.340 0.000 0.000 0.228 68 R C 1.991 178.310 176.300 0.032 0.000 1.110 68 R CA 1.523 57.701 56.100 0.131 0.000 0.973 68 R CB -0.184 30.206 30.300 0.151 0.000 0.869 68 R HN 0.612 nan 8.270 nan 0.000 0.440 69 E N -0.011 120.210 120.200 0.035 0.000 2.150 69 E HA -0.105 4.245 4.350 0.000 0.000 0.193 69 E C 1.849 178.442 176.600 -0.012 0.000 0.985 69 E CA 1.026 57.430 56.400 0.006 0.000 0.814 69 E CB 0.127 29.836 29.700 0.016 0.000 0.752 69 E HN 0.254 nan 8.360 nan 0.000 0.466 70 M N -0.094 119.510 119.600 0.006 0.000 2.296 70 M HA -0.107 4.373 4.480 0.000 0.000 0.265 70 M C 1.906 178.188 176.300 -0.029 0.000 1.064 70 M CA 0.675 55.983 55.300 0.012 0.000 1.109 70 M CB -0.130 32.495 32.600 0.041 0.000 1.396 70 M HN 0.180 nan 8.290 nan 0.000 0.430 71 L N 1.247 122.401 121.223 -0.115 0.000 2.083 71 L HA -0.178 4.163 4.340 0.000 0.000 0.209 71 L C 2.264 179.070 176.870 -0.106 0.000 1.083 71 L CA 1.806 56.487 54.840 -0.265 0.000 0.752 71 L CB -0.657 41.167 42.059 -0.392 0.000 0.899 71 L HN 0.190 nan 8.230 nan 0.000 0.433 72 K N -0.899 119.465 120.400 -0.060 0.000 2.281 72 K HA -0.188 4.132 4.320 0.000 0.000 0.203 72 K C 1.676 178.244 176.600 -0.053 0.000 1.046 72 K CA 0.964 57.229 56.287 -0.038 0.000 0.938 72 K CB -0.133 32.317 32.500 -0.083 0.000 0.737 72 K HN 0.393 nan 8.250 nan 0.000 0.458 73 Q N -0.844 118.838 119.800 -0.197 0.000 2.360 73 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 73 Q C 0.137 175.785 176.000 -0.587 0.000 0.915 73 Q CA 0.578 56.124 55.803 -0.429 0.000 0.943 73 Q CB 0.311 28.680 28.738 -0.614 0.000 1.064 73 Q HN 0.389 nan 8.270 nan 0.000 0.511 74 Y N -2.201 118.131 120.300 0.054 0.000 2.641 74 Y HA 0.208 4.758 4.550 0.000 0.000 0.248 74 Y C -0.380 175.660 175.900 0.233 0.000 1.170 74 Y CA -1.205 56.938 58.100 0.071 0.000 1.201 74 Y CB 0.124 38.552 38.460 -0.052 0.000 1.232 74 Y HN -0.006 nan 8.280 nan 0.000 0.537 75 Y N 2.908 123.352 120.300 0.240 0.000 2.442 75 Y HA 0.218 4.768 4.550 0.000 0.000 0.330 75 Y C 1.160 176.953 175.900 -0.178 0.000 1.129 75 Y CA -0.472 57.665 58.100 0.061 0.000 1.365 75 Y CB 0.631 39.117 38.460 0.044 0.000 1.233 75 Y HN 0.272 nan 8.280 nan 0.000 0.529 76 I N 2.075 122.084 120.570 -0.936 0.000 4.403 76 I HA 0.704 4.874 4.170 0.000 0.000 0.331 76 I C 0.630 176.202 176.117 -0.907 0.000 1.327 76 I CA 0.348 61.167 61.300 -0.801 0.000 1.175 76 I CB 0.575 38.144 38.000 -0.719 0.000 1.165 76 I HN 0.735 nan 8.210 nan 0.000 0.413 77 G N 1.027 108.962 108.800 -1.441 0.000 2.333 77 G HA2 0.237 4.197 3.960 0.000 0.000 0.288 77 G HA3 0.237 4.197 3.960 0.000 0.000 0.288 77 G C -2.371 172.106 174.900 -0.705 0.000 1.286 77 G CA -0.496 44.050 45.100 -0.923 0.000 0.865 77 G HN 0.119 nan 8.290 nan 0.000 0.506 78 D N -0.634 119.483 120.400 -0.473 0.000 2.350 78 D HA 0.570 5.210 4.640 0.000 0.000 0.238 78 D C 0.447 176.642 176.300 -0.174 0.000 0.989 78 D CA -0.563 53.236 54.000 -0.335 0.000 0.921 78 D CB 1.760 42.347 40.800 -0.355 0.000 1.297 78 D HN 0.376 nan 8.370 nan 0.000 0.490 79 V N 0.934 120.842 119.914 -0.009 0.000 2.843 79 V HA -0.035 4.085 4.120 0.000 0.000 0.305 79 V C 0.940 177.233 176.094 0.332 0.000 1.065 79 V CA -0.072 62.319 62.300 0.152 0.000 1.116 79 V CB 0.305 32.197 31.823 0.115 0.000 0.968 79 V HN 0.513 nan 8.190 nan 0.000 0.487 80 H N 7.093 126.336 119.070 0.288 0.000 3.004 80 H HA 0.053 4.609 4.556 0.000 0.000 0.316 80 H C -1.465 173.946 175.328 0.138 0.000 1.014 80 H CA -1.364 54.835 56.048 0.252 0.000 1.454 80 H CB 1.662 31.486 29.762 0.104 0.000 1.472 80 H HN 0.412 nan 8.280 nan 0.000 0.571 81 P HA -0.213 nan 4.420 nan 0.000 0.216 81 P C 0.984 178.346 177.300 0.104 0.000 1.157 81 P CA 1.346 64.455 63.100 0.016 0.000 0.880 81 P CB 0.345 31.961 31.700 -0.139 0.000 0.791 82 N N -0.462 118.373 118.700 0.226 0.000 2.519 82 N HA -0.118 4.622 4.740 0.000 0.000 0.186 82 N C 0.833 176.427 175.510 0.140 0.000 1.062 82 N CA 1.050 54.212 53.050 0.188 0.000 0.910 82 N CB -0.367 38.239 38.487 0.198 0.000 0.958 82 N HN 0.242 nan 8.380 nan 0.000 0.445 83 D N 0.130 120.636 120.400 0.177 0.000 2.355 83 D HA 0.160 4.800 4.640 0.000 0.000 0.206 83 D C 0.552 176.914 176.300 0.103 0.000 1.010 83 D CA -0.086 53.988 54.000 0.123 0.000 0.875 83 D CB 0.408 41.293 40.800 0.142 0.000 0.966 83 D HN 0.082 nan 8.370 nan 0.000 0.512 84 L N 2.231 123.521 121.223 0.112 0.000 2.615 84 L HA -0.034 4.306 4.340 0.000 0.000 0.284 84 L C 0.793 177.703 176.870 0.067 0.000 1.237 84 L CA 0.523 55.416 54.840 0.087 0.000 0.905 84 L CB 0.268 42.376 42.059 0.081 0.000 1.149 84 L HN 0.058 nan 8.230 nan 0.000 0.499 85 K N 3.818 124.254 120.400 0.059 0.000 2.300 85 K HA 0.605 4.925 4.320 0.000 0.000 0.264 85 K C -2.562 174.063 176.600 0.042 0.000 1.083 85 K CA -1.313 55.003 56.287 0.048 0.000 0.958 85 K CB 0.687 33.213 32.500 0.044 0.000 1.318 85 K HN 0.373 nan 8.250 nan 0.000 0.448 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.119 63.100 0.031 0.000 0.800 86 P CB 0.000 31.718 31.700 0.029 0.000 0.726