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 3glz_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAXXD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SXXXRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.988 174.990 -0.003 0.000 1.270 10 C CA 0.000 59.026 59.018 0.013 0.000 1.963 10 C CB 0.000 27.767 27.740 0.045 0.000 2.134 11 P HA 0.177 nan 4.420 nan 0.000 0.240 11 P C -0.131 177.101 177.300 -0.113 0.000 1.190 11 P CA 0.421 63.532 63.100 0.018 0.000 0.781 11 P CB 0.267 32.068 31.700 0.168 0.000 0.931 12 L N -0.282 120.773 121.223 -0.280 0.000 2.491 12 L HA 0.511 4.852 4.340 0.001 0.000 0.267 12 L C -1.228 175.512 176.870 -0.215 0.000 0.971 12 L CA -0.770 53.876 54.840 -0.324 0.000 0.857 12 L CB 1.326 42.945 42.059 -0.732 0.000 1.226 12 L HN -0.253 nan 8.230 nan 0.000 0.408 13 M N 4.402 123.900 119.600 -0.171 0.000 2.602 13 M HA 0.753 5.233 4.480 0.001 0.000 0.312 13 M C -1.167 175.010 176.300 -0.204 0.000 1.181 13 M CA -0.877 54.282 55.300 -0.233 0.000 0.910 13 M CB 2.552 34.985 32.600 -0.278 0.000 1.723 13 M HN 0.257 nan 8.290 nan 0.000 0.459 14 V N 1.832 121.607 119.914 -0.232 0.000 2.656 14 V HA 0.619 4.740 4.120 0.001 0.000 0.307 14 V C -0.618 175.368 176.094 -0.181 0.000 1.051 14 V CA -0.810 61.387 62.300 -0.172 0.000 0.893 14 V CB 2.144 33.883 31.823 -0.139 0.000 0.999 14 V HN 0.642 nan 8.190 nan 0.000 0.426 15 K N 3.179 123.497 120.400 -0.138 0.000 2.471 15 K HA 0.712 5.032 4.320 0.001 0.000 0.252 15 K C -1.874 174.663 176.600 -0.104 0.000 0.938 15 K CA -0.385 55.831 56.287 -0.119 0.000 0.796 15 K CB 2.156 34.599 32.500 -0.095 0.000 1.161 15 K HN 0.482 nan 8.250 nan 0.000 0.425 16 V N 5.596 125.437 119.914 -0.121 0.000 2.531 16 V HA 0.522 4.642 4.120 0.001 0.000 0.301 16 V C -0.150 175.856 176.094 -0.147 0.000 1.034 16 V CA -0.913 61.297 62.300 -0.149 0.000 0.865 16 V CB 1.774 33.460 31.823 -0.228 0.000 0.995 16 V HN 0.599 nan 8.190 nan 0.000 0.424 17 L N 3.039 124.197 121.223 -0.107 0.000 2.333 17 L HA 0.679 5.019 4.340 0.001 0.000 0.269 17 L C -0.705 176.133 176.870 -0.054 0.000 1.010 17 L CA -0.581 54.220 54.840 -0.065 0.000 0.818 17 L CB 2.245 44.298 42.059 -0.010 0.000 1.306 17 L HN 0.570 nan 8.230 nan 0.000 0.430 18 D N 0.905 121.305 120.400 -0.001 0.000 2.414 18 D HA 0.366 5.006 4.640 0.001 0.000 0.232 18 D C 0.305 176.715 176.300 0.184 0.000 1.070 18 D CA -0.341 53.717 54.000 0.096 0.000 0.839 18 D CB 2.240 43.107 40.800 0.112 0.000 1.079 18 D HN 0.611 nan 8.370 nan 0.000 0.521 19 A N 3.249 126.221 122.820 0.253 0.000 2.169 19 A HA 0.039 4.359 4.320 0.001 0.000 0.212 19 A C 1.814 179.523 177.584 0.209 0.000 1.153 19 A CA 0.522 52.679 52.037 0.200 0.000 0.756 19 A CB 0.185 19.297 19.000 0.187 0.000 0.813 19 A HN 0.473 nan 8.150 nan 0.000 0.471 20 V N -0.274 119.827 119.914 0.312 0.000 2.500 20 V HA -0.101 4.020 4.120 0.001 0.000 0.243 20 V C 2.379 178.598 176.094 0.209 0.000 1.039 20 V CA 1.621 64.075 62.300 0.256 0.000 1.053 20 V CB -0.634 31.384 31.823 0.324 0.000 0.695 20 V HN 0.506 nan 8.190 nan 0.000 0.463 21 R N 0.535 121.176 120.500 0.236 0.000 2.210 21 R HA 0.230 4.570 4.340 0.001 0.000 0.203 21 R C 1.458 177.827 176.300 0.115 0.000 1.010 21 R CA 0.684 56.881 56.100 0.162 0.000 1.008 21 R CB -0.103 30.294 30.300 0.161 0.000 0.923 21 R HN 0.549 nan 8.270 nan 0.000 0.469 22 G N 2.208 111.077 108.800 0.115 0.000 2.333 22 G HA2 -0.275 3.685 3.960 0.001 0.000 0.296 22 G HA3 -0.275 3.685 3.960 0.001 0.000 0.296 22 G C -0.175 174.763 174.900 0.064 0.000 1.059 22 G CA 0.544 45.692 45.100 0.080 0.000 1.050 22 G HN 0.481 nan 8.290 nan 0.000 0.508 23 S N -1.173 114.567 115.700 0.066 0.000 2.596 23 S HA 0.882 5.352 4.470 0.001 0.000 0.270 23 S C -2.933 171.685 174.600 0.030 0.000 1.155 23 S CA -1.013 57.216 58.200 0.049 0.000 0.827 23 S CB 3.135 66.372 63.200 0.062 0.000 1.130 23 S HN 0.270 nan 8.310 nan 0.000 0.467 24 P HA 0.307 nan 4.420 nan 0.000 0.269 24 P C -0.749 176.527 177.300 -0.040 0.000 1.215 24 P CA -0.100 62.987 63.100 -0.023 0.000 0.780 24 P CB 0.224 31.915 31.700 -0.015 0.000 0.898 25 A N 3.685 126.412 122.820 -0.156 0.000 2.316 25 A HA 0.418 4.738 4.320 0.001 0.000 0.311 25 A C 0.284 177.770 177.584 -0.164 0.000 1.339 25 A CA -0.558 51.286 52.037 -0.323 0.000 0.960 25 A CB -0.845 17.614 19.000 -0.901 0.000 1.152 25 A HN 0.434 nan 8.150 nan 0.000 0.547 26 I N 1.876 122.490 120.570 0.074 0.000 2.396 26 I HA 0.170 4.341 4.170 0.001 0.000 0.292 26 I C 0.800 176.973 176.117 0.093 0.000 0.999 26 I CA -0.095 61.241 61.300 0.060 0.000 1.310 26 I CB 0.819 38.856 38.000 0.061 0.000 1.404 26 I HN 0.882 nan 8.210 nan 0.000 0.496 27 N N 2.450 121.165 118.700 0.026 0.000 2.754 27 N HA -0.146 4.594 4.740 0.001 0.000 0.248 27 N C -0.886 174.645 175.510 0.035 0.000 1.093 27 N CA 0.098 53.161 53.050 0.022 0.000 0.699 27 N CB -0.488 38.015 38.487 0.026 0.000 1.016 27 N HN 0.253 nan 8.380 nan 0.000 0.552 28 V N 0.809 120.713 119.914 -0.016 0.000 2.432 28 V HA 0.533 4.654 4.120 0.001 0.000 0.271 28 V C 0.971 177.029 176.094 -0.060 0.000 1.046 28 V CA -0.254 62.015 62.300 -0.052 0.000 0.945 28 V CB 1.172 32.867 31.823 -0.213 0.000 0.992 28 V HN 0.353 nan 8.190 nan 0.000 0.471 29 A N 5.692 128.498 122.820 -0.023 0.000 2.488 29 A HA 0.539 4.859 4.320 0.001 0.000 0.249 29 A C -0.265 177.286 177.584 -0.055 0.000 1.083 29 A CA -0.057 51.956 52.037 -0.040 0.000 0.768 29 A CB 0.185 19.213 19.000 0.047 0.000 1.017 29 A HN 0.729 nan 8.150 nan 0.000 0.496 30 V N 4.246 124.064 119.914 -0.160 0.000 2.531 30 V HA 0.354 4.474 4.120 0.001 0.000 0.301 30 V C -0.903 175.021 176.094 -0.284 0.000 1.034 30 V CA -0.518 61.700 62.300 -0.137 0.000 0.865 30 V CB 1.549 33.292 31.823 -0.133 0.000 0.995 30 V HN 0.977 nan 8.190 nan 0.000 0.424 31 H N 2.132 121.120 119.070 -0.137 0.000 2.505 31 H HA 0.693 5.250 4.556 0.002 0.000 0.338 31 H C -0.531 174.601 175.328 -0.327 0.000 1.057 31 H CA -0.484 55.394 56.048 -0.284 0.000 1.202 31 H CB 1.976 31.549 29.762 -0.315 0.000 1.466 31 H HN 0.467 nan 8.280 nan 0.000 0.499 32 V N 4.583 124.343 119.914 -0.257 0.000 2.483 32 V HA 0.386 4.506 4.120 0.001 0.000 0.295 32 V C -0.534 175.430 176.094 -0.216 0.000 1.035 32 V CA -0.641 61.623 62.300 -0.061 0.000 0.896 32 V CB 0.637 32.571 31.823 0.184 0.000 0.986 32 V HN 0.536 nan 8.190 nan 0.000 0.447 33 F N 2.631 122.698 119.950 0.195 0.000 2.561 33 F HA 0.710 5.238 4.527 0.001 0.000 0.321 33 F C 0.203 176.169 175.800 0.278 0.000 1.065 33 F CA -0.782 57.368 58.000 0.250 0.000 0.934 33 F CB 1.937 41.013 39.000 0.127 0.000 1.215 33 F HN 0.292 nan 8.300 nan 0.000 0.471 34 R N 1.544 122.273 120.500 0.383 0.000 2.637 34 R HA 0.406 4.746 4.340 0.001 0.000 0.291 34 R C -0.944 175.341 176.300 -0.026 0.000 0.963 34 R CA -0.974 55.063 56.100 -0.105 0.000 0.901 34 R CB 1.665 31.703 30.300 -0.437 0.000 1.160 34 R HN 0.678 nan 8.270 nan 0.000 0.457 35 K N 2.072 122.239 120.400 -0.387 0.000 2.297 35 K HA 0.331 4.652 4.320 0.001 0.000 0.286 35 K C -0.872 175.480 176.600 -0.414 0.000 1.053 35 K CA -0.095 55.772 56.287 -0.700 0.000 0.940 35 K CB 1.215 33.137 32.500 -0.963 0.000 1.019 35 K HN 0.640 nan 8.250 nan 0.000 0.475 40 T N -2.779 111.604 114.554 -0.284 0.000 2.923 40 T HA 0.635 4.985 4.350 0.001 0.000 0.281 40 T C 0.016 174.499 174.700 -0.361 0.000 0.995 40 T CA -0.546 61.398 62.100 -0.261 0.000 0.985 40 T CB 1.392 70.204 68.868 -0.093 0.000 1.114 40 T HN 0.087 nan 8.240 nan 0.000 0.548 41 W N 1.011 122.268 121.300 -0.070 0.000 2.335 41 W HA 0.474 5.134 4.660 -0.001 0.000 0.307 41 W C 0.241 176.794 176.519 0.057 0.000 1.117 41 W CA -0.651 56.659 57.345 -0.058 0.000 1.228 41 W CB 1.041 30.366 29.460 -0.224 0.000 1.240 41 W HN 0.515 nan 8.180 nan 0.000 0.468 42 E N 4.211 124.669 120.200 0.430 0.000 2.187 42 E HA 0.313 4.664 4.350 0.001 0.000 0.268 42 E C -2.360 174.546 176.600 0.510 0.000 0.896 42 E CA -2.188 54.432 56.400 0.367 0.000 0.766 42 E CB 1.509 31.335 29.700 0.210 0.000 1.142 42 E HN -0.022 nan 8.360 nan 0.000 0.408 43 P HA -0.013 nan 4.420 nan 0.000 0.266 43 P C -0.347 177.079 177.300 0.209 0.000 1.195 43 P CA 0.363 63.574 63.100 0.186 0.000 0.768 43 P CB 0.326 32.099 31.700 0.121 0.000 0.838 44 F N 2.653 122.574 119.950 -0.049 0.000 2.577 44 F HA 0.589 5.116 4.527 0.000 0.000 0.282 44 F C -0.107 175.687 175.800 -0.010 0.000 0.957 44 F CA 0.445 58.473 58.000 0.046 0.000 1.168 44 F CB 0.400 39.512 39.000 0.186 0.000 0.958 44 F HN 0.375 nan 8.300 nan 0.000 0.702 45 A N -0.109 122.672 122.820 -0.066 0.000 2.610 45 A HA 0.729 5.050 4.320 0.001 0.000 0.291 45 A C -1.081 176.385 177.584 -0.196 0.000 1.086 45 A CA 0.108 52.038 52.037 -0.178 0.000 0.677 45 A CB 0.856 19.772 19.000 -0.140 0.000 1.278 45 A HN 0.586 nan 8.150 nan 0.000 0.414 46 S N -0.905 114.656 115.700 -0.231 0.000 2.611 46 S HA 0.958 5.429 4.470 0.001 0.000 0.268 46 S C -0.246 174.196 174.600 -0.263 0.000 1.156 46 S CA -0.007 57.990 58.200 -0.337 0.000 0.817 46 S CB 0.992 63.849 63.200 -0.572 0.000 1.122 46 S HN 2.693 nan 8.310 nan 0.000 0.466 47 G N 0.234 108.864 108.800 -0.284 0.000 2.340 47 G HA2 0.555 4.516 3.960 0.001 0.000 0.299 47 G HA3 0.555 4.516 3.960 0.001 0.000 0.299 47 G C -2.399 172.398 174.900 -0.171 0.000 1.291 47 G CA -0.921 44.066 45.100 -0.188 0.000 0.841 47 G HN 0.716 nan 8.290 nan 0.000 0.500 48 K N 0.398 120.730 120.400 -0.113 0.000 2.375 48 K HA 0.599 4.920 4.320 0.001 0.000 0.249 48 K C -0.056 176.500 176.600 -0.073 0.000 0.942 48 K CA -0.678 55.556 56.287 -0.088 0.000 0.806 48 K CB 2.134 34.599 32.500 -0.059 0.000 1.227 48 K HN 0.807 nan 8.250 nan 0.000 0.430 49 T N -0.869 113.639 114.554 -0.076 0.000 2.926 49 T HA 0.065 4.416 4.350 0.001 0.000 0.307 49 T C 0.861 175.538 174.700 -0.038 0.000 1.059 49 T CA -0.665 61.393 62.100 -0.070 0.000 1.122 49 T CB 0.785 69.593 68.868 -0.100 0.000 0.972 49 T HN 0.598 nan 8.240 nan 0.000 0.545 50 S N 1.695 117.383 115.700 -0.019 0.000 2.640 50 S HA 0.177 4.647 4.470 0.001 0.000 0.262 50 S C 1.182 175.780 174.600 -0.004 0.000 1.232 50 S CA -0.781 57.417 58.200 -0.003 0.000 0.988 50 S CB 0.294 63.507 63.200 0.020 0.000 1.034 50 S HN 0.726 nan 8.310 nan 0.000 0.569 51 E N 0.787 120.987 120.200 0.001 0.000 2.267 51 E HA -0.092 4.259 4.350 0.001 0.000 0.197 51 E C 1.972 178.574 176.600 0.003 0.000 0.998 51 E CA 1.421 57.822 56.400 0.003 0.000 0.830 51 E CB -0.553 29.148 29.700 0.002 0.000 0.751 51 E HN 0.769 nan 8.360 nan 0.000 0.491 52 S N -1.139 114.565 115.700 0.006 0.000 2.605 52 S HA 0.262 4.732 4.470 0.001 0.000 0.217 52 S C 1.437 176.033 174.600 -0.007 0.000 0.958 52 S CA 0.481 58.686 58.200 0.008 0.000 0.919 52 S CB 0.333 63.548 63.200 0.024 0.000 0.780 52 S HN 0.245 nan 8.310 nan 0.000 0.507 53 G N 0.518 109.303 108.800 -0.024 0.000 2.143 53 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 53 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 53 G C -0.297 174.559 174.900 -0.073 0.000 0.991 53 G CA 0.286 45.348 45.100 -0.063 0.000 0.689 53 G HN 0.623 nan 8.290 nan 0.000 0.522 54 E N -1.191 118.985 120.200 -0.040 0.000 2.221 54 E HA 0.727 5.078 4.350 0.001 0.000 0.268 54 E C -0.901 175.652 176.600 -0.078 0.000 0.933 54 E CA -1.092 55.267 56.400 -0.069 0.000 0.809 54 E CB 2.098 31.817 29.700 0.031 0.000 1.190 54 E HN 0.154 nan 8.360 nan 0.000 0.406 55 L N 2.656 123.754 121.223 -0.209 0.000 2.457 55 L HA 0.350 4.690 4.340 0.001 0.000 0.266 55 L C -1.574 175.125 176.870 -0.285 0.000 0.979 55 L CA -0.170 54.571 54.840 -0.165 0.000 0.857 55 L CB 0.664 42.631 42.059 -0.152 0.000 1.213 55 L HN 0.574 nan 8.230 nan 0.000 0.418 56 H N 2.367 121.393 119.070 -0.073 0.000 2.693 56 H HA 0.719 5.275 4.556 0.001 0.000 0.348 56 H C 0.856 176.138 175.328 -0.077 0.000 1.222 56 H CA -0.143 55.862 56.048 -0.071 0.000 1.270 56 H CB 1.502 31.229 29.762 -0.057 0.000 1.798 56 H HN 0.706 nan 8.280 nan 0.000 0.592 57 G N 0.369 109.207 108.800 0.063 0.000 2.283 57 G HA2 -0.298 3.663 3.960 0.001 0.000 0.280 57 G HA3 -0.298 3.663 3.960 0.001 0.000 0.280 57 G C 0.765 175.632 174.900 -0.056 0.000 1.029 57 G CA 0.781 45.878 45.100 -0.006 0.000 0.840 57 G HN 0.512 nan 8.290 nan 0.000 0.505 58 L N -1.429 119.743 121.223 -0.084 0.000 2.056 58 L HA 0.161 4.502 4.340 0.001 0.000 0.207 58 L C 1.780 178.564 176.870 -0.143 0.000 1.078 58 L CA 1.930 56.699 54.840 -0.118 0.000 0.749 58 L CB 0.012 42.001 42.059 -0.118 0.000 0.901 58 L HN 0.474 nan 8.230 nan 0.000 0.433 59 T N -2.158 112.324 114.554 -0.119 0.000 2.754 59 T HA 0.418 4.768 4.350 0.001 0.000 0.296 59 T C -0.807 173.874 174.700 -0.031 0.000 1.205 59 T CA -0.363 61.680 62.100 -0.095 0.000 1.009 59 T CB 1.725 70.598 68.868 0.008 0.000 1.368 59 T HN 0.164 nan 8.240 nan 0.000 0.509 60 T N -1.035 113.540 114.554 0.035 0.000 2.932 60 T HA 0.706 5.056 4.350 0.001 0.000 0.289 60 T C 1.442 176.232 174.700 0.150 0.000 1.039 60 T CA 0.293 62.431 62.100 0.063 0.000 1.024 60 T CB 1.076 69.971 68.868 0.046 0.000 1.090 60 T HN 0.749 nan 8.240 nan 0.000 0.496 61 E N 0.689 120.971 120.200 0.137 0.000 2.097 61 E HA -0.222 4.129 4.350 0.001 0.000 0.196 61 E C 1.753 178.464 176.600 0.185 0.000 1.000 61 E CA 2.163 58.672 56.400 0.182 0.000 0.804 61 E CB -1.218 28.558 29.700 0.127 0.000 0.740 61 E HN 0.934 nan 8.360 nan 0.000 0.454 62 E N -0.570 119.712 120.200 0.136 0.000 2.110 62 E HA -0.167 4.183 4.350 0.001 0.000 0.193 62 E C 2.276 178.974 176.600 0.164 0.000 0.988 62 E CA 1.195 57.668 56.400 0.122 0.000 0.804 62 E CB 0.017 29.767 29.700 0.083 0.000 0.745 62 E HN 0.610 nan 8.360 nan 0.000 0.458 63 E N -0.257 120.071 120.200 0.212 0.000 2.190 63 E HA -0.062 4.288 4.350 0.001 0.000 0.191 63 E C 0.245 177.147 176.600 0.504 0.000 0.978 63 E CA 0.009 56.581 56.400 0.286 0.000 0.839 63 E CB 0.140 29.953 29.700 0.188 0.000 0.787 63 E HN 0.072 nan 8.360 nan 0.000 0.473 64 F N 3.145 123.278 119.950 0.306 0.000 2.661 64 F HA 0.062 4.589 4.527 0.000 0.000 0.356 64 F C 0.270 176.171 175.800 0.168 0.000 1.244 64 F CA -0.921 57.242 58.000 0.271 0.000 1.290 64 F CB -0.482 38.614 39.000 0.160 0.000 1.677 64 F HN -0.325 nan 8.300 nan 0.000 0.649 65 V N 0.862 120.798 119.914 0.037 0.000 3.214 65 V HA 0.345 4.466 4.120 0.001 0.000 0.306 65 V C 0.508 176.502 176.094 -0.167 0.000 1.078 65 V CA -1.133 61.136 62.300 -0.051 0.000 1.077 65 V CB 0.611 32.450 31.823 0.027 0.000 1.121 65 V HN 0.467 nan 8.190 nan 0.000 0.468 66 E N 0.858 120.991 120.200 -0.113 0.000 2.508 66 E HA 0.436 4.786 4.350 0.001 0.000 0.266 66 E C 0.379 176.906 176.600 -0.121 0.000 1.010 66 E CA 1.393 57.732 56.400 -0.102 0.000 0.955 66 E CB 0.327 29.994 29.700 -0.056 0.000 0.946 66 E HN 1.286 nan 8.360 nan 0.000 0.454 67 G N 1.356 110.072 108.800 -0.141 0.000 2.356 67 G HA2 0.150 4.111 3.960 0.001 0.000 0.300 67 G HA3 0.150 4.111 3.960 0.001 0.000 0.300 67 G C -1.296 173.390 174.900 -0.357 0.000 1.331 67 G CA -1.107 43.814 45.100 -0.298 0.000 0.905 67 G HN 0.397 nan 8.290 nan 0.000 0.587 68 I N 0.531 120.828 120.570 -0.454 0.000 2.353 68 I HA 0.507 4.677 4.170 0.001 0.000 0.293 68 I C -0.724 175.096 176.117 -0.494 0.000 0.992 68 I CA -0.610 60.481 61.300 -0.348 0.000 1.268 68 I CB 1.215 39.093 38.000 -0.203 0.000 1.387 68 I HN 0.416 nan 8.210 nan 0.000 0.478 69 Y N 4.476 124.552 120.300 -0.374 0.000 2.499 69 Y HA 0.484 5.035 4.550 0.001 0.000 0.347 69 Y C -0.145 175.631 175.900 -0.207 0.000 0.987 69 Y CA -0.914 56.995 58.100 -0.318 0.000 1.044 69 Y CB 1.997 40.031 38.460 -0.710 0.000 1.245 69 Y HN 0.396 nan 8.280 nan 0.000 0.461 70 K N 1.815 122.234 120.400 0.033 0.000 2.376 70 K HA 0.724 5.045 4.320 0.001 0.000 0.257 70 K C -2.030 174.626 176.600 0.093 0.000 0.939 70 K CA -0.611 55.589 56.287 -0.145 0.000 0.809 70 K CB 1.328 33.290 32.500 -0.896 0.000 1.121 70 K HN 0.521 nan 8.250 nan 0.000 0.425 71 V N 4.413 124.414 119.914 0.145 0.000 2.328 71 V HA 0.259 4.380 4.120 0.001 0.000 0.278 71 V C -0.523 175.596 176.094 0.041 0.000 1.021 71 V CA -0.614 61.761 62.300 0.124 0.000 0.838 71 V CB 1.140 33.053 31.823 0.150 0.000 0.999 71 V HN 0.817 nan 8.190 nan 0.000 0.447 72 E N 5.187 125.407 120.200 0.032 0.000 2.133 72 E HA 0.533 4.883 4.350 0.001 0.000 0.274 72 E C -0.989 175.584 176.600 -0.045 0.000 0.930 72 E CA -0.494 55.857 56.400 -0.083 0.000 0.770 72 E CB 2.349 31.939 29.700 -0.183 0.000 1.104 72 E HN 0.565 nan 8.360 nan 0.000 0.403 73 I N 2.786 123.315 120.570 -0.068 0.000 2.330 73 I HA 0.121 4.291 4.170 0.001 0.000 0.289 73 I C -0.291 175.819 176.117 -0.011 0.000 1.001 73 I CA -0.694 60.567 61.300 -0.066 0.000 1.193 73 I CB 1.137 39.056 38.000 -0.136 0.000 1.345 73 I HN 0.287 nan 8.210 nan 0.000 0.461 74 D N 5.215 125.628 120.400 0.022 0.000 2.608 74 D HA 0.019 4.659 4.640 0.001 0.000 0.224 74 D C 1.660 177.997 176.300 0.061 0.000 1.123 74 D CA 0.097 54.142 54.000 0.075 0.000 1.030 74 D CB 0.515 41.374 40.800 0.098 0.000 1.093 74 D HN 0.621 nan 8.370 nan 0.000 0.497 75 T N -1.830 112.760 114.554 0.061 0.000 2.867 75 T HA -0.189 4.161 4.350 0.001 0.000 0.268 75 T C 1.767 176.599 174.700 0.221 0.000 1.057 75 T CA 0.678 62.822 62.100 0.072 0.000 1.136 75 T CB 0.236 69.189 68.868 0.140 0.000 0.874 75 T HN 0.206 nan 8.240 nan 0.000 0.466 76 K N 1.101 121.632 120.400 0.219 0.000 2.002 76 K HA -0.080 4.241 4.320 0.001 0.000 0.209 76 K C 2.585 179.301 176.600 0.192 0.000 1.048 76 K CA 1.564 57.989 56.287 0.230 0.000 0.930 76 K CB -0.359 32.219 32.500 0.132 0.000 0.714 76 K HN 0.312 nan 8.250 nan 0.000 0.438 77 S N -0.075 115.704 115.700 0.132 0.000 2.399 77 S HA -0.157 4.314 4.470 0.001 0.000 0.231 77 S C 1.528 176.171 174.600 0.072 0.000 1.022 77 S CA 1.134 59.388 58.200 0.091 0.000 0.983 77 S CB -0.437 62.808 63.200 0.075 0.000 0.803 77 S HN 0.420 nan 8.310 nan 0.000 0.480 78 Y N 0.981 121.236 120.300 -0.076 0.000 2.070 78 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 78 Y C 1.882 177.668 175.900 -0.189 0.000 1.148 78 Y CA 1.571 59.547 58.100 -0.207 0.000 1.125 78 Y CB -0.655 37.566 38.460 -0.399 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.492 79 W N 0.417 121.753 121.300 0.060 0.000 2.363 79 W HA -0.141 4.519 4.660 0.000 0.000 0.296 79 W C 2.709 179.181 176.519 -0.079 0.000 1.212 79 W CA 1.945 59.264 57.345 -0.043 0.000 1.260 79 W CB -0.686 28.818 29.460 0.074 0.000 1.131 79 W HN 0.038 nan 8.180 nan 0.000 0.530 80 K N 0.677 121.184 120.400 0.178 0.000 2.063 80 K HA -0.071 4.249 4.320 0.001 0.000 0.208 80 K C 1.844 178.456 176.600 0.021 0.000 1.048 80 K CA 1.900 58.242 56.287 0.092 0.000 0.928 80 K CB -1.566 30.979 32.500 0.075 0.000 0.713 80 K HN 0.272 nan 8.250 nan 0.000 0.442 81 A N 0.693 123.486 122.820 -0.045 0.000 2.168 81 A HA 0.231 4.552 4.320 0.001 0.000 0.215 81 A C 1.992 179.518 177.584 -0.096 0.000 1.152 81 A CA 1.312 53.303 52.037 -0.077 0.000 0.716 81 A CB -0.392 18.545 19.000 -0.105 0.000 0.794 81 A HN 0.694 nan 8.150 nan 0.000 0.465 82 L N -4.339 116.819 121.223 -0.109 0.000 2.769 82 L HA 0.586 4.927 4.340 0.001 0.000 0.240 82 L C 1.055 177.935 176.870 0.016 0.000 1.163 82 L CA 0.205 55.007 54.840 -0.062 0.000 0.962 82 L CB -0.433 41.564 42.059 -0.104 0.000 1.258 82 L HN 0.271 nan 8.230 nan 0.000 0.513 83 G N 1.349 110.169 108.800 0.034 0.000 2.225 83 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 83 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 83 G C -0.153 174.788 174.900 0.069 0.000 1.060 83 G CA 0.188 45.316 45.100 0.046 0.000 0.833 83 G HN 0.379 nan 8.290 nan 0.000 0.498 84 I N 1.430 122.071 120.570 0.118 0.000 2.404 84 I HA 0.380 4.551 4.170 0.001 0.000 0.293 84 I C 0.934 177.098 176.117 0.078 0.000 0.992 84 I CA -0.661 60.704 61.300 0.108 0.000 1.149 84 I CB 1.916 40.031 38.000 0.192 0.000 1.315 84 I HN 0.316 nan 8.210 nan 0.000 0.446 85 S N 7.808 123.515 115.700 0.013 0.000 2.443 85 S HA 0.374 4.844 4.470 0.001 0.000 0.284 85 S C -2.265 172.266 174.600 -0.115 0.000 1.206 85 S CA -0.958 57.236 58.200 -0.009 0.000 1.074 85 S CB 0.009 63.219 63.200 0.017 0.000 0.963 85 S HN 0.351 nan 8.310 nan 0.000 0.501 86 P HA 0.373 nan 4.420 nan 0.000 0.283 86 P C 0.071 177.203 177.300 -0.280 0.000 1.278 86 P CA -0.843 62.133 63.100 -0.208 0.000 0.834 86 P CB 0.803 32.558 31.700 0.092 0.000 1.150 87 F N 0.258 119.855 119.950 -0.588 0.000 2.343 87 F HA 0.181 4.708 4.527 0.002 0.000 0.286 87 F C 0.744 176.292 175.800 -0.420 0.000 1.057 87 F CA 0.705 58.272 58.000 -0.722 0.000 1.365 87 F CB -0.544 37.784 39.000 -1.121 0.000 1.114 87 F HN 0.272 nan 8.300 nan 0.000 0.545 88 H N 0.585 119.544 119.070 -0.184 0.000 2.511 88 H HA 0.197 4.753 4.556 0.000 0.000 0.346 88 H C 1.176 176.394 175.328 -0.183 0.000 1.128 88 H CA -0.230 55.685 56.048 -0.222 0.000 1.342 88 H CB 0.853 30.628 29.762 0.022 0.000 1.470 88 H HN 0.012 nan 8.280 nan 0.000 0.546 89 E N 1.544 121.654 120.200 -0.150 0.000 2.077 89 E HA -0.098 4.252 4.350 0.001 0.000 0.193 89 E C 0.395 176.974 176.600 -0.034 0.000 0.989 89 E CA 1.324 57.638 56.400 -0.144 0.000 0.800 89 E CB 0.087 29.620 29.700 -0.279 0.000 0.746 89 E HN 0.773 nan 8.360 nan 0.000 0.452 90 H N -3.530 115.556 119.070 0.026 0.000 2.917 90 H HA 0.629 5.185 4.556 0.000 0.000 0.299 90 H C -1.246 173.974 175.328 -0.180 0.000 1.418 90 H CA -0.725 55.297 56.048 -0.044 0.000 1.138 90 H CB 0.793 30.527 29.762 -0.046 0.000 1.830 90 H HN -0.036 nan 8.280 nan 0.000 0.514 91 A N 0.776 123.488 122.820 -0.181 0.000 2.309 91 A HA 0.449 4.769 4.320 0.001 0.000 0.298 91 A C -0.278 177.210 177.584 -0.159 0.000 1.165 91 A CA -0.489 51.141 52.037 -0.679 0.000 0.821 91 A CB 0.806 19.129 19.000 -1.130 0.000 1.102 91 A HN 0.650 nan 8.150 nan 0.000 0.500 92 E N 1.392 121.587 120.200 -0.009 0.000 2.246 92 E HA 0.530 4.881 4.350 0.001 0.000 0.266 92 E C -1.785 174.892 176.600 0.127 0.000 0.880 92 E CA -0.448 56.008 56.400 0.093 0.000 0.762 92 E CB 2.036 31.838 29.700 0.170 0.000 1.180 92 E HN 0.398 nan 8.360 nan 0.000 0.416 93 V N 4.510 124.492 119.914 0.114 0.000 2.376 93 V HA 0.330 4.450 4.120 0.001 0.000 0.287 93 V C -0.498 175.751 176.094 0.259 0.000 1.015 93 V CA -0.776 61.638 62.300 0.191 0.000 0.834 93 V CB 1.582 33.505 31.823 0.167 0.000 1.001 93 V HN 0.421 nan 8.190 nan 0.000 0.428 94 V N 6.706 126.773 119.914 0.255 0.000 2.417 94 V HA 0.707 4.827 4.120 0.001 0.000 0.291 94 V C -0.472 175.831 176.094 0.348 0.000 1.024 94 V CA -0.493 61.952 62.300 0.242 0.000 0.861 94 V CB 1.159 33.092 31.823 0.183 0.000 0.985 94 V HN 0.806 nan 8.190 nan 0.000 0.436 95 F N 1.197 121.233 119.950 0.143 0.000 2.645 95 F HA 0.745 5.272 4.527 0.001 0.000 0.310 95 F C -0.363 175.502 175.800 0.108 0.000 1.102 95 F CA -0.912 57.152 58.000 0.107 0.000 0.952 95 F CB 1.402 40.445 39.000 0.072 0.000 1.326 95 F HN 0.221 nan 8.300 nan 0.000 0.456 96 T N 2.373 117.010 114.554 0.140 0.000 2.780 96 T HA 0.659 5.010 4.350 0.001 0.000 0.294 96 T C -0.077 174.688 174.700 0.110 0.000 0.949 96 T CA -0.079 62.040 62.100 0.031 0.000 1.074 96 T CB 0.850 69.748 68.868 0.050 0.000 0.910 96 T HN 0.893 nan 8.240 nan 0.000 0.501 97 A N 3.373 126.173 122.820 -0.033 0.000 2.290 97 A HA 0.763 5.083 4.320 0.001 0.000 0.310 97 A C 0.330 177.926 177.584 0.020 0.000 1.202 97 A CA -0.627 51.353 52.037 -0.096 0.000 0.837 97 A CB 0.105 18.796 19.000 -0.514 0.000 1.139 97 A HN 1.027 nan 8.150 nan 0.000 0.509 98 N N 1.067 119.895 118.700 0.215 0.000 2.229 98 N HA 0.480 5.220 4.740 0.001 0.000 0.298 98 N C -0.187 175.424 175.510 0.168 0.000 1.114 98 N CA -0.547 52.590 53.050 0.146 0.000 0.776 98 N CB 1.245 39.812 38.487 0.134 0.000 1.501 98 N HN 0.575 nan 8.380 nan 0.000 0.474 99 D N -0.225 120.230 120.400 0.091 0.000 2.323 99 D HA 0.163 4.803 4.640 0.001 0.000 0.209 99 D C 1.548 177.885 176.300 0.062 0.000 0.973 99 D CA 1.495 55.543 54.000 0.080 0.000 0.874 99 D CB 0.040 40.871 40.800 0.052 0.000 0.930 99 D HN 0.873 nan 8.370 nan 0.000 0.521 105 Y N 1.504 121.804 120.300 -0.000 0.000 2.341 105 Y HA 0.435 4.986 4.550 0.001 0.000 0.338 105 Y C 0.071 175.894 175.900 -0.128 0.000 0.965 105 Y CA -0.634 57.427 58.100 -0.064 0.000 1.108 105 Y CB 2.676 41.103 38.460 -0.055 0.000 1.180 105 Y HN 0.332 nan 8.280 nan 0.000 0.458 106 T N 5.317 119.866 114.554 -0.009 0.000 2.758 106 T HA 0.467 4.817 4.350 0.001 0.000 0.285 106 T C -0.398 174.250 174.700 -0.086 0.000 0.981 106 T CA -0.534 61.528 62.100 -0.064 0.000 0.965 106 T CB 0.363 69.190 68.868 -0.067 0.000 0.927 106 T HN 0.256 nan 8.240 nan 0.000 0.448 107 I N 3.446 123.946 120.570 -0.118 0.000 2.312 107 I HA 0.556 4.726 4.170 0.001 0.000 0.290 107 I C 0.436 176.501 176.117 -0.087 0.000 1.008 107 I CA -0.961 60.265 61.300 -0.124 0.000 1.226 107 I CB 0.374 38.288 38.000 -0.143 0.000 1.371 107 I HN 0.644 nan 8.210 nan 0.000 0.468 108 A N 5.581 128.366 122.820 -0.058 0.000 2.337 108 A HA 0.939 5.260 4.320 0.001 0.000 0.329 108 A C -0.412 177.164 177.584 -0.012 0.000 1.146 108 A CA -0.500 51.511 52.037 -0.044 0.000 0.800 108 A CB 1.536 20.515 19.000 -0.034 0.000 1.220 108 A HN 0.806 nan 8.150 nan 0.000 0.472 109 A N 1.181 123.991 122.820 -0.017 0.000 2.414 109 A HA 0.729 5.050 4.320 0.001 0.000 0.306 109 A C -1.409 176.191 177.584 0.026 0.000 1.054 109 A CA -0.438 51.614 52.037 0.025 0.000 0.724 109 A CB 1.360 20.352 19.000 -0.014 0.000 1.267 109 A HN 1.724 nan 8.150 nan 0.000 0.418 110 L N 2.709 123.989 121.223 0.094 0.000 2.372 110 L HA 0.667 5.007 4.340 0.001 0.000 0.274 110 L C -1.500 175.482 176.870 0.185 0.000 0.988 110 L CA -0.187 54.714 54.840 0.102 0.000 0.833 110 L CB 1.068 43.183 42.059 0.093 0.000 1.236 110 L HN 0.613 nan 8.230 nan 0.000 0.410 111 L N 4.401 125.743 121.223 0.197 0.000 2.307 111 L HA 0.711 5.051 4.340 0.001 0.000 0.284 111 L C -0.115 177.097 176.870 0.570 0.000 1.023 111 L CA -0.351 54.710 54.840 0.369 0.000 0.810 111 L CB 1.687 43.899 42.059 0.255 0.000 1.231 111 L HN 0.649 nan 8.230 nan 0.000 0.423 112 S N 2.119 118.129 115.700 0.517 0.000 2.599 112 S HA 0.453 4.924 4.470 0.001 0.000 0.287 112 S C -2.074 172.519 174.600 -0.011 0.000 1.105 112 S CA -1.009 57.355 58.200 0.275 0.000 0.899 112 S CB 2.372 65.669 63.200 0.161 0.000 1.100 112 S HN 0.353 nan 8.310 nan 0.000 0.482 113 P HA -0.057 nan 4.420 nan 0.000 0.216 113 P C 0.087 177.247 177.300 -0.234 0.000 1.150 113 P CA 1.383 64.067 63.100 -0.693 0.000 0.837 113 P CB 0.038 31.370 31.700 -0.614 0.000 0.786 114 Y N -1.820 118.436 120.300 -0.074 0.000 2.636 114 Y HA 0.447 4.998 4.550 0.001 0.000 0.260 114 Y C 0.707 176.673 175.900 0.110 0.000 1.177 114 Y CA -0.079 57.978 58.100 -0.072 0.000 1.209 114 Y CB 0.582 38.886 38.460 -0.259 0.000 1.166 114 Y HN -0.156 nan 8.280 nan 0.000 0.531 115 S N 0.040 115.981 115.700 0.401 0.000 2.552 115 S HA 0.622 5.093 4.470 0.001 0.000 0.272 115 S C -1.785 173.039 174.600 0.373 0.000 1.150 115 S CA -0.545 57.857 58.200 0.337 0.000 0.849 115 S CB 0.798 64.094 63.200 0.159 0.000 1.113 115 S HN 0.209 nan 8.310 nan 0.000 0.458 116 Y N 0.030 120.399 120.300 0.115 0.000 2.597 116 Y HA 0.843 5.393 4.550 0.000 0.000 0.340 116 Y C -0.729 175.196 175.900 0.041 0.000 1.097 116 Y CA -0.846 57.295 58.100 0.069 0.000 1.037 116 Y CB 1.159 39.625 38.460 0.010 0.000 1.305 116 Y HN 0.596 nan 8.280 nan 0.000 0.463 117 S N 1.089 116.885 115.700 0.160 0.000 2.536 117 S HA 0.776 5.247 4.470 0.001 0.000 0.298 117 S C -1.251 173.451 174.600 0.170 0.000 1.083 117 S CA -0.210 58.022 58.200 0.053 0.000 0.995 117 S CB 1.785 65.013 63.200 0.047 0.000 1.058 117 S HN 1.040 nan 8.310 nan 0.000 0.488 118 T N 1.720 116.343 114.554 0.115 0.000 2.909 118 T HA 0.695 5.045 4.350 0.001 0.000 0.299 118 T C -1.117 173.614 174.700 0.051 0.000 1.073 118 T CA -0.277 61.894 62.100 0.117 0.000 0.999 118 T CB 1.866 70.846 68.868 0.186 0.000 1.098 118 T HN 0.679 nan 8.240 nan 0.000 0.477 119 T N 1.386 115.954 114.554 0.023 0.000 2.883 119 T HA 0.771 5.122 4.350 0.001 0.000 0.301 119 T C -1.591 173.095 174.700 -0.024 0.000 1.158 119 T CA -0.290 61.812 62.100 0.003 0.000 1.007 119 T CB 1.350 70.220 68.868 0.002 0.000 1.186 119 T HN 0.952 nan 8.240 nan 0.000 0.499 120 A N 2.296 125.100 122.820 -0.028 0.000 2.331 120 A HA 0.749 5.069 4.320 0.001 0.000 0.320 120 A C -0.904 176.661 177.584 -0.032 0.000 1.138 120 A CA -0.534 51.473 52.037 -0.049 0.000 0.790 120 A CB 1.192 20.165 19.000 -0.045 0.000 1.206 120 A HN 0.712 nan 8.150 nan 0.000 0.470 121 V N 3.304 123.192 119.914 -0.043 0.000 2.328 121 V HA 0.386 4.507 4.120 0.001 0.000 0.278 121 V C -0.424 175.620 176.094 -0.082 0.000 1.021 121 V CA -0.438 61.833 62.300 -0.049 0.000 0.838 121 V CB 1.123 32.919 31.823 -0.044 0.000 0.999 121 V HN 0.594 nan 8.190 nan 0.000 0.447 122 V N 5.158 125.007 119.914 -0.108 0.000 2.350 122 V HA 0.685 4.806 4.120 0.001 0.000 0.285 122 V C 0.344 176.331 176.094 -0.178 0.000 1.014 122 V CA -0.123 62.041 62.300 -0.226 0.000 0.831 122 V CB 1.513 33.185 31.823 -0.252 0.000 1.000 122 V HN 1.035 nan 8.190 nan 0.000 0.433 123 T N 0.000 114.444 114.554 -0.183 0.000 3.816 123 T HA 0.000 4.350 4.350 0.001 0.000 0.228 123 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 123 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658