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 1u9m_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENWEDVG HSTDARELSK TFIIGELHPD DR 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 0.000 177.488 177.584 -0.160 0.000 1.274 3 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 3 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 4 V N 0.006 119.773 119.914 -0.246 0.000 3.000 4 V HA 0.723 4.839 4.120 -0.007 0.000 0.300 4 V C -1.126 174.652 176.094 -0.526 0.000 1.251 4 V CA -0.430 61.635 62.300 -0.391 0.000 0.972 4 V CB 1.930 33.446 31.823 -0.511 0.000 1.065 4 V HN 1.223 nan 8.190 nan 0.000 0.431 5 K N 4.701 124.814 120.400 -0.480 0.000 2.185 5 K HA 0.610 4.925 4.320 -0.007 0.000 0.269 5 K C -1.957 174.330 176.600 -0.521 0.000 0.987 5 K CA -0.474 55.539 56.287 -0.457 0.000 0.865 5 K CB 1.215 33.498 32.500 -0.362 0.000 1.090 5 K HN 0.681 nan 8.250 nan 0.000 0.450 6 Y N 2.747 122.905 120.300 -0.236 0.000 2.377 6 Y HA 0.333 4.879 4.550 -0.006 0.000 0.339 6 Y C -0.838 174.955 175.900 -0.179 0.000 1.011 6 Y CA -0.552 57.475 58.100 -0.122 0.000 1.093 6 Y CB 1.213 39.648 38.460 -0.043 0.000 1.201 6 Y HN 0.445 nan 8.280 nan 0.000 0.455 7 Y N 0.341 120.817 120.300 0.293 0.000 2.429 7 Y HA 0.479 5.024 4.550 -0.008 0.000 0.342 7 Y C 0.488 176.534 175.900 0.243 0.000 1.004 7 Y CA -1.171 57.076 58.100 0.245 0.000 1.075 7 Y CB 1.934 40.528 38.460 0.223 0.000 1.214 7 Y HN 0.589 nan 8.280 nan 0.000 0.455 8 T N 0.183 114.948 114.554 0.351 0.000 2.922 8 T HA 0.140 4.485 4.350 -0.007 0.000 0.285 8 T C 0.978 175.807 174.700 0.214 0.000 1.005 8 T CA -0.818 61.413 62.100 0.219 0.000 1.061 8 T CB 1.045 69.974 68.868 0.101 0.000 1.007 8 T HN 0.608 nan 8.240 nan 0.000 0.502 9 L N 0.884 122.201 121.223 0.156 0.000 2.043 9 L HA -0.104 4.232 4.340 -0.007 0.000 0.212 9 L C 2.543 179.484 176.870 0.117 0.000 1.075 9 L CA 2.125 57.045 54.840 0.134 0.000 0.752 9 L CB -1.378 40.739 42.059 0.096 0.000 0.891 9 L HN 1.066 nan 8.230 nan 0.000 0.432 10 E N -0.209 120.048 120.200 0.095 0.000 2.070 10 E HA -0.273 4.072 4.350 -0.007 0.000 0.197 10 E C 1.844 178.495 176.600 0.084 0.000 1.004 10 E CA 1.972 58.414 56.400 0.071 0.000 0.805 10 E CB 0.027 29.758 29.700 0.052 0.000 0.744 10 E HN 0.631 nan 8.360 nan 0.000 0.451 11 E N 0.174 120.459 120.200 0.141 0.000 2.072 11 E HA -0.132 4.214 4.350 -0.007 0.000 0.190 11 E C 2.303 179.014 176.600 0.186 0.000 0.982 11 E CA 1.019 57.522 56.400 0.171 0.000 0.803 11 E CB -0.101 29.779 29.700 0.300 0.000 0.755 11 E HN 0.383 nan 8.360 nan 0.000 0.453 12 I N 1.494 122.207 120.570 0.238 0.000 2.264 12 I HA -0.313 3.852 4.170 -0.007 0.000 0.248 12 I C 2.331 178.534 176.117 0.144 0.000 1.111 12 I CA 1.268 62.726 61.300 0.263 0.000 1.382 12 I CB -0.310 37.844 38.000 0.256 0.000 1.060 12 I HN 0.107 nan 8.210 nan 0.000 0.418 13 Q N 0.715 120.565 119.800 0.083 0.000 2.368 13 Q HA -0.199 4.137 4.340 -0.007 0.000 0.210 13 Q C 1.786 177.758 176.000 -0.047 0.000 0.982 13 Q CA 1.120 56.938 55.803 0.026 0.000 0.884 13 Q CB -0.047 28.704 28.738 0.021 0.000 0.933 13 Q HN 0.507 nan 8.270 nan 0.000 0.460 14 K N -0.317 120.013 120.400 -0.116 0.000 2.426 14 K HA 0.015 4.330 4.320 -0.007 0.000 0.193 14 K C 0.126 176.436 176.600 -0.483 0.000 1.028 14 K CA 0.289 56.411 56.287 -0.275 0.000 1.047 14 K CB 0.400 32.706 32.500 -0.323 0.000 0.821 14 K HN 0.263 nan 8.250 nan 0.000 0.513 15 H N 1.538 120.406 119.070 -0.336 0.000 2.508 15 H HA 0.096 4.648 4.556 -0.006 0.000 0.224 15 H C -0.269 174.930 175.328 -0.214 0.000 1.723 15 H CA -0.119 55.651 56.048 -0.463 0.000 1.251 15 H CB -0.139 28.978 29.762 -1.074 0.000 1.627 15 H HN 0.273 nan 8.280 nan 0.000 0.543 16 N N 0.817 119.463 118.700 -0.090 0.000 2.480 16 N HA -0.005 4.731 4.740 -0.007 0.000 0.281 16 N C -0.609 174.882 175.510 -0.032 0.000 1.381 16 N CA -0.659 52.372 53.050 -0.032 0.000 0.903 16 N CB 0.119 38.589 38.487 -0.029 0.000 1.274 16 N HN 0.372 nan 8.380 nan 0.000 0.505 17 N N -2.229 116.449 118.700 -0.035 0.000 2.774 17 N HA 0.295 5.030 4.740 -0.007 0.000 0.264 17 N C 0.407 175.914 175.510 -0.005 0.000 1.415 17 N CA -0.397 52.638 53.050 -0.025 0.000 0.815 17 N CB 0.636 39.096 38.487 -0.045 0.000 1.514 17 N HN -0.087 nan 8.380 nan 0.000 0.523 18 S N -0.420 115.279 115.700 -0.002 0.000 2.419 18 S HA -0.203 4.263 4.470 -0.007 0.000 0.235 18 S C 1.129 175.739 174.600 0.017 0.000 1.019 18 S CA 0.939 59.145 58.200 0.009 0.000 0.982 18 S CB -0.504 62.699 63.200 0.005 0.000 0.789 18 S HN 0.600 nan 8.310 nan 0.000 0.490 19 K N 0.634 121.037 120.400 0.004 0.000 2.155 19 K HA 0.173 4.489 4.320 -0.007 0.000 0.203 19 K C 0.531 177.149 176.600 0.030 0.000 1.052 19 K CA 0.915 57.208 56.287 0.010 0.000 0.948 19 K CB -0.008 32.483 32.500 -0.014 0.000 0.728 19 K HN 0.307 nan 8.250 nan 0.000 0.448 20 S N 0.578 116.289 115.700 0.018 0.000 2.614 20 S HA 0.181 4.646 4.470 -0.007 0.000 0.259 20 S C -1.430 173.194 174.600 0.039 0.000 1.118 20 S CA -0.657 57.574 58.200 0.052 0.000 1.065 20 S CB 1.446 64.666 63.200 0.033 0.000 1.121 20 S HN 0.003 nan 8.310 nan 0.000 0.458 21 T N 5.460 120.101 114.554 0.145 0.000 2.842 21 T HA 0.520 4.866 4.350 -0.007 0.000 0.308 21 T C -1.206 173.711 174.700 0.361 0.000 1.041 21 T CA -0.291 61.906 62.100 0.161 0.000 0.964 21 T CB 0.176 69.101 68.868 0.095 0.000 0.972 21 T HN 0.504 nan 8.240 nan 0.000 0.460 22 W N 3.760 125.054 121.300 -0.009 0.000 2.736 22 W HA 0.826 5.484 4.660 -0.005 0.000 0.355 22 W C -0.733 175.759 176.519 -0.044 0.000 1.102 22 W CA -1.463 55.841 57.345 -0.068 0.000 1.164 22 W CB 1.063 30.427 29.460 -0.161 0.000 1.422 22 W HN 0.540 nan 8.180 nan 0.000 0.572 23 L N -0.332 120.994 121.223 0.172 0.000 2.869 23 L HA 0.651 4.987 4.340 -0.007 0.000 0.265 23 L C -1.416 175.485 176.870 0.053 0.000 1.011 23 L CA -1.333 53.552 54.840 0.076 0.000 0.913 23 L CB 0.930 42.984 42.059 -0.008 0.000 1.490 23 L HN 0.306 nan 8.230 nan 0.000 0.410 24 I N 1.849 122.430 120.570 0.019 0.000 2.392 24 I HA 0.600 4.766 4.170 -0.007 0.000 0.295 24 I C -0.818 175.231 176.117 -0.114 0.000 0.985 24 I CA -0.550 60.763 61.300 0.022 0.000 1.221 24 I CB 1.645 39.676 38.000 0.052 0.000 1.366 24 I HN 0.421 nan 8.210 nan 0.000 0.467 25 L N 6.992 128.137 121.223 -0.130 0.000 2.406 25 L HA 0.497 4.833 4.340 -0.007 0.000 0.270 25 L C 0.064 176.848 176.870 -0.143 0.000 0.982 25 L CA -0.558 54.060 54.840 -0.371 0.000 0.843 25 L CB 0.981 42.524 42.059 -0.860 0.000 1.225 25 L HN 0.742 nan 8.230 nan 0.000 0.412 26 H N 2.019 121.078 119.070 -0.019 0.000 1.452 26 H HA -0.327 4.225 4.556 -0.007 0.000 0.090 26 H C 0.356 175.757 175.328 0.121 0.000 0.623 26 H CA 2.621 58.711 56.048 0.070 0.000 1.901 26 H CB -0.989 28.790 29.762 0.028 0.000 2.257 26 H HN 0.777 nan 8.280 nan 0.000 0.961 27 Y N 1.107 121.540 120.300 0.223 0.000 2.555 27 Y HA 0.562 5.107 4.550 -0.008 0.000 0.259 27 Y C 0.279 176.255 175.900 0.126 0.000 1.179 27 Y CA -0.443 57.742 58.100 0.143 0.000 1.230 27 Y CB 0.393 38.920 38.460 0.112 0.000 1.146 27 Y HN 0.017 nan 8.280 nan 0.000 0.526 28 K N 0.849 121.141 120.400 -0.181 0.000 2.156 28 K HA 0.657 4.972 4.320 -0.007 0.000 0.250 28 K C -1.102 175.461 176.600 -0.062 0.000 0.955 28 K CA -1.124 55.045 56.287 -0.197 0.000 0.855 28 K CB 2.774 35.023 32.500 -0.418 0.000 1.101 28 K HN -0.064 nan 8.250 nan 0.000 0.434 29 V N 2.970 122.758 119.914 -0.210 0.000 2.398 29 V HA 0.308 4.424 4.120 -0.007 0.000 0.286 29 V C -1.186 174.649 176.094 -0.432 0.000 1.026 29 V CA -0.788 61.399 62.300 -0.188 0.000 0.868 29 V CB 0.422 32.104 31.823 -0.235 0.000 0.982 29 V HN 0.549 nan 8.190 nan 0.000 0.443 30 Y N 1.770 121.873 120.300 -0.328 0.000 2.393 30 Y HA 0.530 5.076 4.550 -0.007 0.000 0.341 30 Y C 0.042 175.726 175.900 -0.361 0.000 0.988 30 Y CA -1.460 56.452 58.100 -0.313 0.000 1.078 30 Y CB 1.507 39.805 38.460 -0.270 0.000 1.203 30 Y HN 0.566 nan 8.280 nan 0.000 0.453 31 D N 3.486 123.758 120.400 -0.213 0.000 2.454 31 D HA 0.278 4.914 4.640 -0.007 0.000 0.225 31 D C -0.164 176.138 176.300 0.002 0.000 1.081 31 D CA -0.096 53.805 54.000 -0.166 0.000 0.864 31 D CB 0.759 41.403 40.800 -0.260 0.000 1.040 31 D HN 0.646 nan 8.370 nan 0.000 0.517 32 L N 2.807 124.019 121.223 -0.019 0.000 2.628 32 L HA 0.075 4.411 4.340 -0.007 0.000 0.229 32 L C 1.954 178.825 176.870 0.001 0.000 1.137 32 L CA -0.097 54.648 54.840 -0.159 0.000 0.909 32 L CB -0.034 41.919 42.059 -0.176 0.000 1.137 32 L HN 0.298 nan 8.230 nan 0.000 0.470 33 T N 0.366 114.978 114.554 0.096 0.000 2.620 33 T HA -0.265 4.080 4.350 -0.007 0.000 0.267 33 T C 1.694 176.455 174.700 0.102 0.000 1.044 33 T CA 1.690 63.857 62.100 0.111 0.000 1.161 33 T CB -0.120 68.840 68.868 0.152 0.000 0.862 33 T HN 0.347 nan 8.240 nan 0.000 0.438 34 K N -0.366 120.121 120.400 0.145 0.000 2.444 34 K HA 0.207 4.523 4.320 -0.007 0.000 0.193 34 K C 1.313 178.040 176.600 0.212 0.000 1.024 34 K CA 0.078 56.466 56.287 0.168 0.000 1.077 34 K CB 0.031 32.652 32.500 0.202 0.000 0.833 34 K HN 0.392 nan 8.250 nan 0.000 0.517 35 F N 0.612 120.526 119.950 -0.060 0.000 2.717 35 F HA 0.141 4.664 4.527 -0.006 0.000 0.295 35 F C 1.362 177.115 175.800 -0.079 0.000 1.117 35 F CA -0.076 57.842 58.000 -0.137 0.000 1.361 35 F CB 0.307 38.914 39.000 -0.654 0.000 1.112 35 F HN -0.147 nan 8.300 nan 0.000 0.594 36 L N 1.008 122.173 121.223 -0.098 0.000 1.957 36 L HA -0.310 4.025 4.340 -0.007 0.000 0.228 36 L C 2.248 179.024 176.870 -0.156 0.000 1.086 36 L CA 2.420 57.191 54.840 -0.115 0.000 0.796 36 L CB -1.075 40.966 42.059 -0.030 0.000 0.900 36 L HN 0.259 nan 8.230 nan 0.000 0.439 37 E N -0.528 119.612 120.200 -0.101 0.000 2.533 37 E HA -0.142 4.204 4.350 -0.007 0.000 0.201 37 E C 1.049 177.571 176.600 -0.130 0.000 1.097 37 E CA 0.515 56.863 56.400 -0.088 0.000 0.887 37 E CB -0.038 29.639 29.700 -0.039 0.000 0.855 37 E HN 0.548 nan 8.360 nan 0.000 0.540 38 E N 0.434 120.476 120.200 -0.263 0.000 2.465 38 E HA -0.009 4.337 4.350 -0.007 0.000 0.209 38 E C -0.003 176.329 176.600 -0.447 0.000 0.951 38 E CA -0.073 56.158 56.400 -0.282 0.000 0.997 38 E CB 0.039 29.624 29.700 -0.191 0.000 1.025 38 E HN 0.460 nan 8.360 nan 0.000 0.500 39 H N 3.099 121.663 119.070 -0.844 0.000 3.091 39 H HA 0.008 4.559 4.556 -0.007 0.000 0.289 39 H C -1.606 173.595 175.328 -0.213 0.000 0.995 39 H CA -1.389 54.258 56.048 -0.668 0.000 1.461 39 H CB 1.160 30.626 29.762 -0.494 0.000 1.510 39 H HN -0.181 nan 8.280 nan 0.000 0.546 40 P HA -0.110 nan 4.420 nan 0.000 0.219 40 P C 1.285 178.354 177.300 -0.385 0.000 1.146 40 P CA 1.438 64.411 63.100 -0.213 0.000 0.808 40 P CB 0.106 31.765 31.700 -0.068 0.000 0.779 41 G N -1.589 106.678 108.800 -0.887 0.000 2.920 41 G HA2 0.358 4.314 3.960 -0.007 0.000 0.208 41 G HA3 0.358 4.314 3.960 -0.007 0.000 0.208 41 G C 0.615 175.275 174.900 -0.400 0.000 1.159 41 G CA 0.323 45.013 45.100 -0.684 0.000 0.784 41 G HN 0.565 nan 8.290 nan 0.000 0.535 42 G N 0.312 108.912 108.800 -0.333 0.000 2.730 42 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.686 42 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.686 42 G C 0.494 175.443 174.900 0.082 0.000 1.343 42 G CA 0.168 45.217 45.100 -0.086 0.000 0.826 42 G HN 0.549 nan 8.290 nan 0.000 0.582 43 E N -0.219 120.008 120.200 0.044 0.000 2.250 43 E HA 0.053 4.398 4.350 -0.007 0.000 0.192 43 E C 1.774 178.408 176.600 0.058 0.000 0.986 43 E CA 1.042 57.477 56.400 0.059 0.000 0.849 43 E CB 0.024 29.729 29.700 0.008 0.000 0.797 43 E HN 0.508 nan 8.360 nan 0.000 0.482 44 E N 1.610 121.835 120.200 0.041 0.000 2.085 44 E HA -0.190 4.156 4.350 -0.007 0.000 0.194 44 E C 2.061 178.691 176.600 0.050 0.000 0.994 44 E CA 1.435 57.855 56.400 0.033 0.000 0.801 44 E CB -0.382 29.330 29.700 0.019 0.000 0.743 44 E HN 0.207 nan 8.360 nan 0.000 0.453 45 V N 0.037 119.998 119.914 0.077 0.000 2.407 45 V HA -0.197 3.918 4.120 -0.007 0.000 0.248 45 V C 2.152 178.305 176.094 0.098 0.000 1.055 45 V CA 1.729 64.086 62.300 0.096 0.000 1.049 45 V CB -0.244 31.661 31.823 0.136 0.000 0.662 45 V HN 0.358 nan 8.190 nan 0.000 0.455 46 L N -0.549 120.737 121.223 0.105 0.000 2.072 46 L HA -0.100 4.236 4.340 -0.007 0.000 0.205 46 L C 2.802 179.690 176.870 0.032 0.000 1.079 46 L CA 1.643 56.513 54.840 0.048 0.000 0.752 46 L CB -0.629 41.433 42.059 0.006 0.000 0.906 46 L HN 0.236 nan 8.230 nan 0.000 0.436 47 R N 0.231 120.751 120.500 0.033 0.000 2.091 47 R HA -0.176 4.160 4.340 -0.007 0.000 0.238 47 R C 2.111 178.425 176.300 0.022 0.000 1.136 47 R CA 1.403 57.517 56.100 0.023 0.000 0.959 47 R CB -0.341 29.969 30.300 0.018 0.000 0.856 47 R HN 0.459 nan 8.270 nan 0.000 0.437 48 E N 0.328 120.544 120.200 0.027 0.000 2.153 48 E HA -0.176 4.170 4.350 -0.007 0.000 0.194 48 E C 1.908 178.524 176.600 0.026 0.000 0.988 48 E CA 0.816 57.231 56.400 0.025 0.000 0.811 48 E CB 0.112 29.830 29.700 0.029 0.000 0.746 48 E HN 0.304 nan 8.360 nan 0.000 0.466 49 Q N -0.320 119.499 119.800 0.030 0.000 2.424 49 Q HA 0.156 4.492 4.340 -0.007 0.000 0.204 49 Q C 0.416 176.430 176.000 0.025 0.000 0.933 49 Q CA 0.117 55.936 55.803 0.027 0.000 0.929 49 Q CB 0.307 29.062 28.738 0.029 0.000 1.037 49 Q HN 0.096 nan 8.270 nan 0.000 0.511 50 A N 0.416 123.252 122.820 0.027 0.000 2.565 50 A HA 0.339 4.654 4.320 -0.007 0.000 0.237 50 A C 1.259 178.868 177.584 0.042 0.000 1.053 50 A CA 1.081 53.141 52.037 0.039 0.000 0.755 50 A CB -0.325 18.694 19.000 0.033 0.000 0.980 50 A HN 0.532 nan 8.150 nan 0.000 0.506 51 G N 0.927 109.771 108.800 0.072 0.000 2.159 51 G HA2 0.178 4.134 3.960 -0.007 0.000 0.256 51 G HA3 0.178 4.134 3.960 -0.007 0.000 0.256 51 G C 0.850 175.791 174.900 0.068 0.000 0.977 51 G CA 0.714 45.856 45.100 0.070 0.000 0.652 51 G HN 2.317 nan 8.290 nan 0.000 0.531 52 G N -1.308 107.529 108.800 0.061 0.000 2.827 52 G HA2 0.534 4.490 3.960 -0.007 0.000 0.296 52 G HA3 0.534 4.490 3.960 -0.007 0.000 0.296 52 G C -1.774 173.150 174.900 0.039 0.000 1.362 52 G CA 0.207 45.338 45.100 0.051 0.000 0.809 52 G HN 0.264 nan 8.290 nan 0.000 0.522 53 D N 0.390 120.809 120.400 0.032 0.000 2.339 53 D HA 0.498 5.133 4.640 -0.007 0.000 0.241 53 D C 0.790 177.088 176.300 -0.003 0.000 1.183 53 D CA 0.020 54.028 54.000 0.013 0.000 0.859 53 D CB 1.283 42.099 40.800 0.027 0.000 1.067 53 D HN 0.467 nan 8.370 nan 0.000 0.484 54 A N 3.167 125.965 122.820 -0.036 0.000 2.465 54 A HA 0.104 4.420 4.320 -0.007 0.000 0.255 54 A C 1.840 179.423 177.584 -0.003 0.000 1.274 54 A CA -0.141 51.887 52.037 -0.015 0.000 0.920 54 A CB -0.013 18.971 19.000 -0.026 0.000 1.033 54 A HN 0.560 nan 8.150 nan 0.000 0.516 55 T N 0.502 115.018 114.554 -0.063 0.000 2.624 55 T HA -0.200 4.146 4.350 -0.007 0.000 0.268 55 T C 1.782 176.521 174.700 0.065 0.000 1.041 55 T CA 1.903 63.953 62.100 -0.083 0.000 1.159 55 T CB -0.154 68.599 68.868 -0.192 0.000 0.863 55 T HN 0.497 nan 8.240 nan 0.000 0.434 56 E N 1.079 121.310 120.200 0.051 0.000 2.051 56 E HA -0.092 4.253 4.350 -0.007 0.000 0.192 56 E C 2.343 178.993 176.600 0.083 0.000 0.991 56 E CA 0.824 57.264 56.400 0.066 0.000 0.799 56 E CB -0.409 29.320 29.700 0.048 0.000 0.748 56 E HN 0.544 nan 8.360 nan 0.000 0.449 57 N N 0.548 119.305 118.700 0.096 0.000 2.120 57 N HA -0.168 4.568 4.740 -0.007 0.000 0.188 57 N C 1.795 177.406 175.510 0.169 0.000 1.024 57 N CA 0.934 54.049 53.050 0.108 0.000 0.852 57 N CB -0.512 38.038 38.487 0.105 0.000 1.003 57 N HN 0.403 nan 8.380 nan 0.000 0.424 58 W N 2.709 124.018 121.300 0.014 0.000 2.358 58 W HA -0.127 4.528 4.660 -0.008 0.000 0.303 58 W C 1.274 177.872 176.519 0.132 0.000 1.208 58 W CA 1.162 58.532 57.345 0.041 0.000 1.274 58 W CB -0.081 29.287 29.460 -0.154 0.000 1.138 58 W HN 0.138 nan 8.180 nan 0.000 0.515 59 E N 0.331 120.509 120.200 -0.037 0.000 2.072 59 E HA -0.190 4.156 4.350 -0.007 0.000 0.190 59 E C 1.693 178.236 176.600 -0.096 0.000 0.982 59 E CA 1.465 57.786 56.400 -0.132 0.000 0.803 59 E CB -0.321 29.404 29.700 0.041 0.000 0.755 59 E HN 0.096 nan 8.360 nan 0.000 0.453 60 D N 0.554 120.937 120.400 -0.029 0.000 2.123 60 D HA -0.145 4.490 4.640 -0.007 0.000 0.196 60 D C 2.081 178.342 176.300 -0.065 0.000 0.992 60 D CA 1.317 55.298 54.000 -0.030 0.000 0.833 60 D CB -0.241 40.558 40.800 -0.001 0.000 0.954 60 D HN 0.182 nan 8.370 nan 0.000 0.455 61 V N -2.247 117.617 119.914 -0.084 0.000 3.383 61 V HA 0.207 4.323 4.120 -0.007 0.000 0.272 61 V C 1.251 177.205 176.094 -0.234 0.000 1.181 61 V CA 0.635 62.846 62.300 -0.147 0.000 1.171 61 V CB -1.128 30.598 31.823 -0.161 0.000 0.800 61 V HN 0.233 nan 8.190 nan 0.000 0.515 62 G N 0.420 109.088 108.800 -0.220 0.000 2.385 62 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.294 62 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.294 62 G C -0.283 174.444 174.900 -0.287 0.000 1.070 62 G CA 0.375 45.347 45.100 -0.213 0.000 1.172 62 G HN 0.840 nan 8.290 nan 0.000 0.516 63 H N 0.535 119.387 119.070 -0.364 0.000 2.707 63 H HA 0.482 5.033 4.556 -0.007 0.000 0.359 63 H C 1.424 176.633 175.328 -0.199 0.000 1.113 63 H CA 0.914 56.753 56.048 -0.347 0.000 1.422 63 H CB 0.940 30.252 29.762 -0.750 0.000 1.443 63 H HN 0.626 nan 8.280 nan 0.000 0.591 64 S N 1.177 116.889 115.700 0.019 0.000 2.614 64 S HA 0.012 4.477 4.470 -0.007 0.000 0.265 64 S C 1.256 175.897 174.600 0.069 0.000 1.303 64 S CA -0.303 57.916 58.200 0.031 0.000 1.000 64 S CB 1.126 64.351 63.200 0.042 0.000 0.935 64 S HN 0.702 nan 8.310 nan 0.000 0.551 65 T N 1.282 115.871 114.554 0.058 0.000 2.833 65 T HA -0.096 4.249 4.350 -0.007 0.000 0.269 65 T C 1.043 175.800 174.700 0.096 0.000 1.054 65 T CA 1.731 63.876 62.100 0.074 0.000 1.135 65 T CB -0.602 68.298 68.868 0.053 0.000 0.869 65 T HN 0.645 nan 8.240 nan 0.000 0.466 66 D N 1.312 121.767 120.400 0.092 0.000 2.097 66 D HA 0.004 4.640 4.640 -0.007 0.000 0.195 66 D C 2.371 178.761 176.300 0.149 0.000 0.989 66 D CA 1.226 55.288 54.000 0.103 0.000 0.827 66 D CB -0.487 40.369 40.800 0.093 0.000 0.966 66 D HN 0.402 nan 8.370 nan 0.000 0.456 67 A N 0.991 123.925 122.820 0.191 0.000 1.933 67 A HA -0.182 4.134 4.320 -0.007 0.000 0.218 67 A C 2.168 179.949 177.584 0.329 0.000 1.175 67 A CA 1.136 53.345 52.037 0.286 0.000 0.628 67 A CB -0.349 18.875 19.000 0.373 0.000 0.814 67 A HN 0.105 nan 8.150 nan 0.000 0.444 68 R N -0.480 120.201 120.500 0.302 0.000 2.073 68 R HA -0.122 4.214 4.340 -0.007 0.000 0.234 68 R C 2.089 178.511 176.300 0.203 0.000 1.134 68 R CA 1.556 57.870 56.100 0.356 0.000 0.952 68 R CB -0.363 30.111 30.300 0.289 0.000 0.850 68 R HN 0.668 nan 8.270 nan 0.000 0.433 69 E N 0.566 120.848 120.200 0.137 0.000 2.110 69 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 69 E C 1.903 178.529 176.600 0.043 0.000 0.988 69 E CA 0.780 57.224 56.400 0.074 0.000 0.804 69 E CB -0.052 29.681 29.700 0.054 0.000 0.745 69 E HN 0.075 nan 8.360 nan 0.000 0.458 70 L N 1.010 122.276 121.223 0.072 0.000 2.201 70 L HA -0.129 4.207 4.340 -0.007 0.000 0.212 70 L C 2.281 179.151 176.870 0.001 0.000 1.105 70 L CA 1.810 56.667 54.840 0.027 0.000 0.775 70 L CB -0.513 41.610 42.059 0.107 0.000 0.913 70 L HN 0.032 nan 8.230 nan 0.000 0.440 71 S N -0.926 114.813 115.700 0.065 0.000 2.382 71 S HA -0.242 4.224 4.470 -0.007 0.000 0.228 71 S C 1.944 176.631 174.600 0.145 0.000 1.027 71 S CA 1.201 59.443 58.200 0.070 0.000 0.991 71 S CB -0.664 62.424 63.200 -0.186 0.000 0.823 71 S HN 0.561 nan 8.310 nan 0.000 0.469 72 K N 1.191 121.608 120.400 0.028 0.000 2.211 72 K HA -0.097 4.219 4.320 -0.007 0.000 0.204 72 K C 2.385 178.866 176.600 -0.198 0.000 1.047 72 K CA 1.632 57.880 56.287 -0.065 0.000 0.935 72 K CB -0.766 31.693 32.500 -0.069 0.000 0.728 72 K HN 0.791 nan 8.250 nan 0.000 0.452 73 T N -1.614 112.747 114.554 -0.322 0.000 3.113 73 T HA -0.063 4.283 4.350 -0.007 0.000 0.263 73 T C 1.150 175.448 174.700 -0.671 0.000 1.143 73 T CA 0.629 62.416 62.100 -0.523 0.000 1.090 73 T CB -0.200 68.266 68.868 -0.669 0.000 0.922 73 T HN 0.035 nan 8.240 nan 0.000 0.521 74 F N 0.717 120.558 119.950 -0.181 0.000 2.678 74 F HA 0.517 5.042 4.527 -0.003 0.000 0.305 74 F C 0.695 176.294 175.800 -0.336 0.000 1.090 74 F CA -1.593 56.291 58.000 -0.193 0.000 1.272 74 F CB -0.101 38.818 39.000 -0.136 0.000 1.060 74 F HN 0.131 nan 8.300 nan 0.000 0.576 75 I N 2.552 122.904 120.570 -0.364 0.000 2.556 75 I HA 0.008 4.173 4.170 -0.007 0.000 0.284 75 I C 1.275 177.151 176.117 -0.402 0.000 1.114 75 I CA 0.298 61.238 61.300 -0.600 0.000 1.418 75 I CB 0.815 38.453 38.000 -0.604 0.000 1.394 75 I HN 0.185 nan 8.210 nan 0.000 0.552 76 I N 2.030 122.343 120.570 -0.428 0.000 4.240 76 I HA 0.622 4.788 4.170 -0.007 0.000 0.331 76 I C 0.618 176.626 176.117 -0.182 0.000 1.381 76 I CA -0.155 60.955 61.300 -0.316 0.000 1.136 76 I CB 0.600 38.332 38.000 -0.446 0.000 1.137 76 I HN 0.651 nan 8.210 nan 0.000 0.411 77 G N 0.794 109.474 108.800 -0.199 0.000 2.323 77 G HA2 0.324 4.280 3.960 -0.007 0.000 0.291 77 G HA3 0.324 4.280 3.960 -0.007 0.000 0.291 77 G C -1.964 172.898 174.900 -0.063 0.000 1.278 77 G CA -0.673 44.376 45.100 -0.084 0.000 0.860 77 G HN 0.172 nan 8.290 nan 0.000 0.504 78 E N -1.018 119.215 120.200 0.055 0.000 2.336 78 E HA 0.550 4.896 4.350 -0.007 0.000 0.267 78 E C -1.090 175.743 176.600 0.388 0.000 0.906 78 E CA -0.959 55.569 56.400 0.213 0.000 0.781 78 E CB 2.963 32.863 29.700 0.334 0.000 1.261 78 E HN 0.434 nan 8.360 nan 0.000 0.436 79 L N 2.364 123.788 121.223 0.336 0.000 2.380 79 L HA 0.095 4.431 4.340 -0.007 0.000 0.273 79 L C 0.125 177.139 176.870 0.241 0.000 1.138 79 L CA -0.028 54.992 54.840 0.299 0.000 0.832 79 L CB 0.367 42.563 42.059 0.228 0.000 1.124 79 L HN 0.524 nan 8.230 nan 0.000 0.454 80 H N 6.490 125.627 119.070 0.112 0.000 3.001 80 H HA 0.051 4.603 4.556 -0.007 0.000 0.334 80 H C -1.856 173.369 175.328 -0.171 0.000 1.034 80 H CA -0.938 55.026 56.048 -0.140 0.000 1.420 80 H CB 1.227 30.963 29.762 -0.043 0.000 1.405 80 H HN 0.541 nan 8.280 nan 0.000 0.593 81 P HA -0.140 nan 4.420 nan 0.000 0.218 81 P C 0.862 178.183 177.300 0.035 0.000 1.146 81 P CA 1.200 64.182 63.100 -0.197 0.000 0.813 81 P CB 0.328 31.820 31.700 -0.347 0.000 0.778 82 D N -1.020 119.543 120.400 0.272 0.000 2.263 82 D HA -0.117 4.519 4.640 -0.007 0.000 0.208 82 D C 0.941 177.290 176.300 0.083 0.000 0.971 82 D CA 1.129 55.218 54.000 0.150 0.000 0.867 82 D CB -0.394 40.450 40.800 0.075 0.000 0.929 82 D HN 0.236 nan 8.370 nan 0.000 0.492 83 D N -0.422 120.040 120.400 0.103 0.000 2.433 83 D HA 0.094 4.729 4.640 -0.007 0.000 0.211 83 D C 0.759 177.106 176.300 0.077 0.000 1.114 83 D CA -0.118 53.930 54.000 0.081 0.000 0.837 83 D CB 0.976 41.834 40.800 0.098 0.000 0.984 83 D HN 0.153 nan 8.370 nan 0.000 0.505 84 R N 0.000 120.539 120.500 0.066 0.000 2.786 84 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 84 R CA 0.000 56.138 56.100 0.063 0.000 0.921 84 R CB 0.000 30.323 30.300 0.038 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535