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 3l1y_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHMNSMALKR IHKELNDLAR DPPAQCSAGP VGDDMFHWQA TIMGPNDSPY DATA SEQUENCE QGGVFFLTIH FPTDYPFKPP KVAFTTRIYH PNINSNGSIC LDILRSQWSP DATA SEQUENCE ALTISKVLLS ICSLLCDPNP DDPLVPEIAR IYQTDREKYN RIAREWTQKY DATA SEQUENCE AM 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.090 175.328 -0.396 0.000 0.993 -4 H CA 0.000 55.880 56.048 -0.280 0.000 1.023 -4 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 -3 H N -0.020 119.174 119.070 0.207 0.000 2.676 -3 H HA 0.376 4.988 4.556 0.093 0.000 0.352 -3 H C 0.294 175.752 175.328 0.216 0.000 1.193 -3 H CA -0.902 55.221 56.048 0.125 0.000 1.243 -3 H CB 1.758 31.576 29.762 0.092 0.000 1.751 -3 H HN 0.566 nan 8.280 nan 0.000 0.567 -2 M N 0.101 119.862 119.600 0.270 0.000 2.379 -2 M HA 0.051 4.587 4.480 0.093 0.000 0.265 -2 M C 0.176 176.578 176.300 0.171 0.000 1.095 -2 M CA 0.195 55.620 55.300 0.209 0.000 1.075 -2 M CB -0.182 32.505 32.600 0.147 0.000 1.443 -2 M HN 0.565 nan 8.290 nan 0.000 0.519 -1 N N 0.821 119.618 118.700 0.162 0.000 2.735 -1 N HA -0.139 4.657 4.740 0.093 0.000 0.248 -1 N C 0.020 175.618 175.510 0.147 0.000 1.083 -1 N CA 0.888 54.017 53.050 0.132 0.000 0.703 -1 N CB -1.498 37.056 38.487 0.111 0.000 1.005 -1 N HN 0.212 nan 8.380 nan 0.000 0.550 0 S N -0.628 115.162 115.700 0.151 0.000 2.650 0 S HA 0.275 4.801 4.470 0.093 0.000 0.240 0 S C 1.654 176.352 174.600 0.164 0.000 1.007 0 S CA -0.543 57.758 58.200 0.169 0.000 0.984 0 S CB 0.389 63.677 63.200 0.146 0.000 0.910 0 S HN 0.203 nan 8.310 nan 0.000 0.509 1 M N 1.296 120.989 119.600 0.156 0.000 2.254 1 M HA 0.067 4.603 4.480 0.093 0.000 0.265 1 M C 2.324 178.718 176.300 0.157 0.000 1.066 1 M CA 0.902 56.287 55.300 0.141 0.000 1.123 1 M CB -1.180 31.501 32.600 0.135 0.000 1.388 1 M HN 0.448 nan 8.290 nan 0.000 0.425 2 A N 0.293 123.242 122.820 0.215 0.000 1.877 2 A HA -0.177 4.199 4.320 0.093 0.000 0.216 2 A C 2.124 179.764 177.584 0.093 0.000 1.186 2 A CA 1.346 53.526 52.037 0.238 0.000 0.620 2 A CB -0.956 18.302 19.000 0.430 0.000 0.822 2 A HN 0.423 nan 8.150 nan 0.000 0.443 3 L N -0.014 121.288 121.223 0.132 0.000 2.042 3 L HA -0.185 4.211 4.340 0.093 0.000 0.210 3 L C 2.184 179.101 176.870 0.078 0.000 1.076 3 L CA 2.385 57.218 54.840 -0.012 0.000 0.749 3 L CB -0.571 41.600 42.059 0.188 0.000 0.893 3 L HN 0.374 nan 8.230 nan 0.000 0.432 4 K N -1.019 119.457 120.400 0.127 0.000 2.057 4 K HA -0.210 4.166 4.320 0.093 0.000 0.207 4 K C 2.268 178.925 176.600 0.095 0.000 1.049 4 K CA 1.385 57.747 56.287 0.125 0.000 0.931 4 K CB -0.218 32.335 32.500 0.088 0.000 0.714 4 K HN 0.142 nan 8.250 nan 0.000 0.440 5 R N 1.719 122.256 120.500 0.061 0.000 2.073 5 R HA -0.043 4.353 4.340 0.093 0.000 0.234 5 R C 1.855 178.165 176.300 0.018 0.000 1.134 5 R CA 1.411 57.540 56.100 0.049 0.000 0.952 5 R CB -0.602 29.728 30.300 0.050 0.000 0.850 5 R HN 0.169 nan 8.270 nan 0.000 0.433 6 I N -0.041 120.454 120.570 -0.126 0.000 2.226 6 I HA -0.296 3.930 4.170 0.093 0.000 0.245 6 I C 2.224 178.254 176.117 -0.146 0.000 1.100 6 I CA 1.359 62.428 61.300 -0.385 0.000 1.374 6 I CB -0.521 36.944 38.000 -0.892 0.000 1.057 6 I HN 0.315 nan 8.210 nan 0.000 0.413 7 H N 1.024 120.048 119.070 -0.076 0.000 2.352 7 H HA -0.216 4.396 4.556 0.094 0.000 0.299 7 H C 2.249 177.588 175.328 0.018 0.000 1.097 7 H CA 1.754 57.794 56.048 -0.013 0.000 1.311 7 H CB -0.133 29.616 29.762 -0.022 0.000 1.377 7 H HN 0.314 nan 8.280 nan 0.000 0.504 8 K N 1.081 121.568 120.400 0.147 0.000 2.063 8 K HA -0.154 4.222 4.320 0.093 0.000 0.208 8 K C 1.965 178.626 176.600 0.101 0.000 1.048 8 K CA 1.624 57.970 56.287 0.098 0.000 0.928 8 K CB 0.087 32.628 32.500 0.068 0.000 0.713 8 K HN 0.328 nan 8.250 nan 0.000 0.442 9 E N 0.348 120.613 120.200 0.108 0.000 2.106 9 E HA -0.179 4.227 4.350 0.093 0.000 0.192 9 E C 1.989 178.718 176.600 0.215 0.000 0.984 9 E CA 0.832 57.318 56.400 0.144 0.000 0.806 9 E CB -0.046 29.735 29.700 0.136 0.000 0.750 9 E HN 0.208 nan 8.360 nan 0.000 0.458 10 L N 1.742 123.117 121.223 0.253 0.000 2.056 10 L HA -0.141 4.255 4.340 0.093 0.000 0.207 10 L C 1.592 178.521 176.870 0.099 0.000 1.078 10 L CA 1.645 56.613 54.840 0.213 0.000 0.749 10 L CB -0.403 41.695 42.059 0.066 0.000 0.901 10 L HN 0.011 nan 8.230 nan 0.000 0.433 11 N N -0.094 118.663 118.700 0.094 0.000 2.188 11 N HA -0.152 4.644 4.740 0.093 0.000 0.184 11 N C 1.420 176.966 175.510 0.060 0.000 1.018 11 N CA 1.396 54.484 53.050 0.063 0.000 0.858 11 N CB -0.321 38.202 38.487 0.061 0.000 0.989 11 N HN 0.415 nan 8.380 nan 0.000 0.426 12 D N 0.749 121.195 120.400 0.077 0.000 2.144 12 D HA -0.092 4.604 4.640 0.093 0.000 0.200 12 D C 2.062 178.407 176.300 0.075 0.000 0.978 12 D CA 0.275 54.317 54.000 0.069 0.000 0.833 12 D CB -0.302 40.542 40.800 0.074 0.000 0.961 12 D HN 0.132 nan 8.370 nan 0.000 0.470 13 L N 1.006 122.290 121.223 0.102 0.000 2.042 13 L HA -0.121 4.275 4.340 0.093 0.000 0.210 13 L C 2.077 178.986 176.870 0.064 0.000 1.076 13 L CA 1.883 56.787 54.840 0.105 0.000 0.749 13 L CB -0.654 41.505 42.059 0.166 0.000 0.893 13 L HN -0.026 nan 8.230 nan 0.000 0.432 14 A N -0.423 122.424 122.820 0.044 0.000 1.933 14 A HA -0.177 4.199 4.320 0.093 0.000 0.218 14 A C 2.399 179.999 177.584 0.026 0.000 1.175 14 A CA 1.676 53.726 52.037 0.023 0.000 0.628 14 A CB -0.505 18.500 19.000 0.008 0.000 0.814 14 A HN 0.540 nan 8.150 nan 0.000 0.444 15 R N -1.225 119.294 120.500 0.031 0.000 2.119 15 R HA -0.022 4.374 4.340 0.093 0.000 0.222 15 R C -0.209 176.109 176.300 0.030 0.000 1.088 15 R CA 1.233 57.350 56.100 0.028 0.000 0.984 15 R CB 0.024 30.341 30.300 0.028 0.000 0.884 15 R HN 0.410 nan 8.270 nan 0.000 0.447 16 D N 0.212 120.635 120.400 0.038 0.000 2.586 16 D HA 0.192 4.888 4.640 0.093 0.000 0.254 16 D C -2.716 173.612 176.300 0.047 0.000 1.248 16 D CA -2.222 51.801 54.000 0.038 0.000 0.843 16 D CB 1.028 41.849 40.800 0.036 0.000 1.332 16 D HN -0.139 nan 8.370 nan 0.000 0.523 17 P HA 0.300 nan 4.420 nan 0.000 0.276 17 P C -2.546 174.786 177.300 0.054 0.000 1.230 17 P CA -1.341 61.791 63.100 0.054 0.000 0.776 17 P CB 0.057 31.785 31.700 0.046 0.000 0.888 18 P HA 0.044 nan 4.420 nan 0.000 0.267 18 P C 0.752 178.085 177.300 0.054 0.000 1.205 18 P CA 0.135 63.269 63.100 0.057 0.000 0.765 18 P CB 0.410 32.148 31.700 0.063 0.000 0.828 19 A N 3.994 126.844 122.820 0.050 0.000 1.917 19 A HA -0.231 4.145 4.320 0.093 0.000 0.219 19 A C 1.730 179.346 177.584 0.053 0.000 1.182 19 A CA 1.518 53.584 52.037 0.049 0.000 0.633 19 A CB -0.802 18.226 19.000 0.046 0.000 0.819 19 A HN 0.513 nan 8.150 nan 0.000 0.448 20 Q N -1.208 118.627 119.800 0.059 0.000 2.403 20 Q HA 0.109 4.505 4.340 0.093 0.000 0.203 20 Q C -0.110 175.927 176.000 0.062 0.000 0.932 20 Q CA 0.211 56.053 55.803 0.065 0.000 0.945 20 Q CB -0.321 28.463 28.738 0.078 0.000 1.045 20 Q HN 0.657 nan 8.270 nan 0.000 0.511 21 C N 0.913 120.249 119.300 0.059 0.000 2.507 21 C HA 0.710 5.226 4.460 0.093 0.000 0.319 21 C C 0.529 175.558 174.990 0.064 0.000 1.208 21 C CA -1.015 58.039 59.018 0.060 0.000 1.619 21 C CB 1.614 29.391 27.740 0.063 0.000 2.230 21 C HN 0.349 nan 8.230 nan 0.000 0.492 22 S N 1.291 117.032 115.700 0.068 0.000 2.600 22 S HA 0.970 5.496 4.470 0.093 0.000 0.300 22 S C -0.797 173.855 174.600 0.088 0.000 1.087 22 S CA -0.419 57.820 58.200 0.065 0.000 0.965 22 S CB 1.937 65.167 63.200 0.049 0.000 1.089 22 S HN 1.696 nan 8.310 nan 0.000 0.496 23 A N 0.028 122.893 122.820 0.075 0.000 2.594 23 A HA 0.945 5.321 4.320 0.093 0.000 0.296 23 A C -0.207 177.300 177.584 -0.128 0.000 1.056 23 A CA -0.251 51.861 52.037 0.125 0.000 0.693 23 A CB 0.916 20.148 19.000 0.386 0.000 1.278 23 A HN 2.149 nan 8.150 nan 0.000 0.408 24 G N -0.002 108.616 108.800 -0.303 0.000 2.441 24 G HA2 0.659 4.675 3.960 0.093 0.000 0.294 24 G HA3 0.659 4.675 3.960 0.093 0.000 0.294 24 G C -3.617 170.740 174.900 -0.906 0.000 1.393 24 G CA -0.772 43.727 45.100 -1.002 0.000 0.796 24 G HN 0.561 nan 8.290 nan 0.000 0.494 25 P HA 0.245 nan 4.420 nan 0.000 0.268 25 P C 1.259 178.460 177.300 -0.165 0.000 1.205 25 P CA -0.320 62.505 63.100 -0.459 0.000 0.771 25 P CB 1.220 32.724 31.700 -0.327 0.000 0.858 26 V N 2.107 122.022 119.914 0.000 0.000 2.261 26 V HA -0.094 4.082 4.120 0.093 0.000 0.246 26 V C 1.622 177.701 176.094 -0.025 0.000 1.047 26 V CA 2.747 65.047 62.300 0.001 0.000 1.015 26 V CB -1.317 30.531 31.823 0.041 0.000 0.642 26 V HN 0.845 nan 8.190 nan 0.000 0.446 27 G N -0.051 108.746 108.800 -0.006 0.000 3.382 27 G HA2 0.181 4.197 3.960 0.093 0.000 0.183 27 G HA3 0.181 4.197 3.960 0.093 0.000 0.183 27 G C -0.073 174.828 174.900 0.002 0.000 1.246 27 G CA 0.624 45.717 45.100 -0.011 0.000 0.828 27 G HN 0.415 nan 8.290 nan 0.000 0.728 28 D N 0.193 120.608 120.400 0.026 0.000 2.328 28 D HA 0.091 4.787 4.640 0.093 0.000 0.226 28 D C -0.243 176.111 176.300 0.091 0.000 1.066 28 D CA -0.066 53.962 54.000 0.047 0.000 0.861 28 D CB 0.455 41.282 40.800 0.045 0.000 0.912 28 D HN 0.122 nan 8.370 nan 0.000 0.521 29 D N 0.678 121.150 120.400 0.121 0.000 2.443 29 D HA 0.069 4.765 4.640 0.093 0.000 0.221 29 D C 1.105 177.562 176.300 0.261 0.000 1.097 29 D CA -0.491 53.642 54.000 0.222 0.000 0.865 29 D CB 0.811 41.749 40.800 0.231 0.000 1.034 29 D HN -0.228 nan 8.370 nan 0.000 0.511 30 M N 2.792 122.506 119.600 0.190 0.000 2.549 30 M HA -0.036 4.500 4.480 0.093 0.000 0.260 30 M C 0.819 177.141 176.300 0.037 0.000 1.076 30 M CA 0.662 55.982 55.300 0.033 0.000 1.090 30 M CB -0.563 31.856 32.600 -0.302 0.000 1.418 30 M HN 0.419 nan 8.290 nan 0.000 0.486 31 F N -1.639 118.434 119.950 0.206 0.000 2.789 31 F HA 0.022 4.606 4.527 0.095 0.000 0.300 31 F C 0.250 176.118 175.800 0.113 0.000 1.132 31 F CA 0.183 58.277 58.000 0.158 0.000 1.404 31 F CB -0.108 38.956 39.000 0.108 0.000 1.114 31 F HN 0.155 nan 8.300 nan 0.000 0.584 32 H N -1.488 117.860 119.070 0.464 0.000 2.762 32 H HA 0.252 4.863 4.556 0.092 0.000 0.310 32 H C -1.007 174.596 175.328 0.459 0.000 1.004 32 H CA -0.953 55.287 56.048 0.320 0.000 1.267 32 H CB 0.468 30.304 29.762 0.124 0.000 1.437 32 H HN -0.090 nan 8.280 nan 0.000 0.498 33 W N 2.439 123.822 121.300 0.138 0.000 2.655 33 W HA 0.402 5.112 4.660 0.082 0.000 0.358 33 W C -0.163 176.379 176.519 0.039 0.000 1.100 33 W CA -1.012 56.385 57.345 0.087 0.000 1.195 33 W CB 1.117 30.642 29.460 0.109 0.000 1.403 33 W HN 0.499 nan 8.180 nan 0.000 0.589 34 Q N 1.161 121.113 119.800 0.253 0.000 2.297 34 Q HA 0.905 5.301 4.340 0.093 0.000 0.268 34 Q C -1.185 174.911 176.000 0.160 0.000 1.045 34 Q CA -0.984 54.905 55.803 0.144 0.000 0.861 34 Q CB 2.588 31.362 28.738 0.059 0.000 1.344 34 Q HN 0.462 nan 8.270 nan 0.000 0.452 35 A N 0.988 123.884 122.820 0.126 0.000 2.566 35 A HA 0.809 5.185 4.320 0.093 0.000 0.292 35 A C -1.113 176.551 177.584 0.134 0.000 1.112 35 A CA -0.615 51.493 52.037 0.119 0.000 0.707 35 A CB 2.291 21.341 19.000 0.085 0.000 1.302 35 A HN 0.692 nan 8.150 nan 0.000 0.409 36 T N 1.019 115.642 114.554 0.115 0.000 2.886 36 T HA 0.622 5.028 4.350 0.093 0.000 0.292 36 T C -0.913 173.805 174.700 0.029 0.000 1.012 36 T CA -0.046 62.118 62.100 0.107 0.000 0.982 36 T CB 0.851 69.825 68.868 0.176 0.000 1.018 36 T HN 0.463 nan 8.240 nan 0.000 0.451 37 I N 3.120 123.686 120.570 -0.007 0.000 2.447 37 I HA 0.375 4.601 4.170 0.093 0.000 0.287 37 I C -0.183 176.014 176.117 0.133 0.000 1.023 37 I CA -0.746 60.584 61.300 0.050 0.000 1.083 37 I CB 1.798 39.810 38.000 0.020 0.000 1.245 37 I HN 0.425 nan 8.210 nan 0.000 0.434 38 M N 4.439 124.107 119.600 0.114 0.000 2.200 38 M HA 0.264 4.800 4.480 0.093 0.000 0.355 38 M C 0.893 177.330 176.300 0.228 0.000 1.283 38 M CA -0.173 55.213 55.300 0.144 0.000 1.124 38 M CB 0.838 33.492 32.600 0.089 0.000 1.625 38 M HN 0.703 nan 8.290 nan 0.000 0.463 39 G N 4.445 113.461 108.800 0.359 0.000 2.225 39 G HA2 0.151 4.167 3.960 0.093 0.000 0.245 39 G HA3 0.151 4.167 3.960 0.093 0.000 0.245 39 G C -2.675 172.379 174.900 0.257 0.000 1.249 39 G CA -0.848 44.496 45.100 0.407 0.000 0.919 39 G HN 0.374 nan 8.290 nan 0.000 0.486 40 P HA -0.051 nan 4.420 nan 0.000 0.264 40 P C 1.012 178.404 177.300 0.155 0.000 1.183 40 P CA -0.215 62.986 63.100 0.168 0.000 0.763 40 P CB 0.628 32.425 31.700 0.162 0.000 0.807 41 N N 1.868 120.636 118.700 0.114 0.000 2.205 41 N HA -0.151 4.645 4.740 0.093 0.000 0.186 41 N C 0.152 175.710 175.510 0.081 0.000 1.015 41 N CA 1.435 54.540 53.050 0.092 0.000 0.862 41 N CB -0.358 38.172 38.487 0.071 0.000 0.986 41 N HN 0.594 nan 8.380 nan 0.000 0.429 42 D N -0.106 120.344 120.400 0.082 0.000 2.970 42 D HA 0.216 4.912 4.640 0.093 0.000 0.282 42 D C -0.426 175.923 176.300 0.082 0.000 1.291 42 D CA -0.609 53.432 54.000 0.068 0.000 0.967 42 D CB 0.150 40.986 40.800 0.059 0.000 1.017 42 D HN -0.002 nan 8.370 nan 0.000 0.512 43 S N -0.569 115.179 115.700 0.079 0.000 2.570 43 S HA 0.549 5.075 4.470 0.093 0.000 0.270 43 S C -2.523 172.049 174.600 -0.046 0.000 1.149 43 S CA -1.216 57.022 58.200 0.063 0.000 0.837 43 S CB 2.072 65.394 63.200 0.203 0.000 1.124 43 S HN -0.048 nan 8.310 nan 0.000 0.465 44 P HA 0.092 nan 4.420 nan 0.000 0.242 44 P C 0.039 177.147 177.300 -0.320 0.000 1.197 44 P CA 0.587 63.489 63.100 -0.330 0.000 0.765 44 P CB -0.446 30.987 31.700 -0.445 0.000 0.936 45 Y N -0.598 119.796 120.300 0.157 0.000 2.468 45 Y HA 0.239 4.836 4.550 0.080 0.000 0.268 45 Y C 1.502 177.556 175.900 0.256 0.000 1.177 45 Y CA -0.795 57.460 58.100 0.258 0.000 1.265 45 Y CB -0.707 37.884 38.460 0.219 0.000 1.103 45 Y HN 0.037 nan 8.280 nan 0.000 0.522 46 Q N 0.681 120.625 119.800 0.239 0.000 2.286 46 Q HA 0.264 4.660 4.340 0.093 0.000 0.290 46 Q C 1.240 177.335 176.000 0.158 0.000 1.049 46 Q CA 1.358 57.270 55.803 0.182 0.000 0.923 46 Q CB 0.300 29.103 28.738 0.109 0.000 1.183 46 Q HN 0.725 nan 8.270 nan 0.000 0.383 47 G N 2.471 111.353 108.800 0.136 0.000 2.268 47 G HA2 -0.249 3.767 3.960 0.093 0.000 0.240 47 G HA3 -0.249 3.767 3.960 0.093 0.000 0.240 47 G C 0.350 175.286 174.900 0.058 0.000 1.010 47 G CA -0.169 44.982 45.100 0.084 0.000 0.618 47 G HN 0.973 nan 8.290 nan 0.000 0.516 48 G N -0.629 108.245 108.800 0.122 0.000 2.503 48 G HA2 0.587 4.603 3.960 0.093 0.000 0.257 48 G HA3 0.587 4.603 3.960 0.093 0.000 0.257 48 G C -0.410 174.354 174.900 -0.228 0.000 1.214 48 G CA 0.366 45.414 45.100 -0.087 0.000 0.839 48 G HN 1.063 nan 8.290 nan 0.000 0.559 49 V N 1.610 121.168 119.914 -0.593 0.000 2.443 49 V HA 0.424 4.600 4.120 0.093 0.000 0.293 49 V C -1.045 174.431 176.094 -1.031 0.000 1.021 49 V CA -0.543 61.410 62.300 -0.578 0.000 0.848 49 V CB 0.986 32.544 31.823 -0.442 0.000 0.998 49 V HN 0.558 nan 8.190 nan 0.000 0.424 50 F N 4.566 124.236 119.950 -0.467 0.000 2.444 50 F HA 0.697 5.244 4.527 0.033 0.000 0.342 50 F C -0.233 175.220 175.800 -0.578 0.000 1.121 50 F CA -0.639 57.115 58.000 -0.409 0.000 0.997 50 F CB 1.489 40.440 39.000 -0.083 0.000 1.130 50 F HN 0.283 nan 8.300 nan 0.000 0.454 51 F N 3.541 123.499 119.950 0.012 0.000 2.399 51 F HA 0.681 5.280 4.527 0.120 0.000 0.334 51 F C -0.432 175.266 175.800 -0.171 0.000 1.097 51 F CA -0.974 56.987 58.000 -0.065 0.000 1.076 51 F CB 1.092 40.080 39.000 -0.020 0.000 1.162 51 F HN 0.104 nan 8.300 nan 0.000 0.495 52 L N 0.948 122.177 121.223 0.011 0.000 2.350 52 L HA 0.714 5.110 4.340 0.093 0.000 0.260 52 L C -0.110 176.761 176.870 0.001 0.000 1.015 52 L CA -0.690 54.083 54.840 -0.112 0.000 0.821 52 L CB 2.444 44.338 42.059 -0.275 0.000 1.370 52 L HN 0.680 nan 8.230 nan 0.000 0.416 53 T N -1.157 113.397 114.554 -0.001 0.000 2.885 53 T HA 0.884 5.290 4.350 0.093 0.000 0.285 53 T C -0.486 174.202 174.700 -0.020 0.000 1.019 53 T CA -0.514 61.603 62.100 0.030 0.000 1.010 53 T CB 1.288 70.185 68.868 0.048 0.000 1.022 53 T HN 0.350 nan 8.240 nan 0.000 0.466 54 I N 1.972 122.528 120.570 -0.023 0.000 2.499 54 I HA 0.336 4.562 4.170 0.093 0.000 0.288 54 I C -0.474 175.507 176.117 -0.226 0.000 1.048 54 I CA -0.807 60.359 61.300 -0.223 0.000 1.062 54 I CB 2.105 39.883 38.000 -0.369 0.000 1.238 54 I HN 0.815 nan 8.210 nan 0.000 0.426 55 H N 6.669 125.465 119.070 -0.456 0.000 2.708 55 H HA 0.463 5.074 4.556 0.092 0.000 0.320 55 H C -1.398 173.587 175.328 -0.572 0.000 0.991 55 H CA -0.775 54.990 56.048 -0.471 0.000 1.243 55 H CB 1.003 30.593 29.762 -0.287 0.000 1.446 55 H HN 0.372 nan 8.280 nan 0.000 0.502 56 F N 6.544 126.309 119.950 -0.309 0.000 2.412 56 F HA 0.230 4.811 4.527 0.091 0.000 0.348 56 F C -1.727 173.929 175.800 -0.240 0.000 1.102 56 F CA -1.947 55.795 58.000 -0.430 0.000 1.196 56 F CB 0.714 39.356 39.000 -0.596 0.000 1.144 56 F HN 0.498 nan 8.300 nan 0.000 0.541 57 P HA 0.073 nan 4.420 nan 0.000 0.276 57 P C 0.588 177.990 177.300 0.171 0.000 1.244 57 P CA -0.272 62.787 63.100 -0.069 0.000 0.801 57 P CB 0.858 32.507 31.700 -0.086 0.000 1.006 58 T N -2.324 112.242 114.554 0.019 0.000 2.897 58 T HA -0.183 4.223 4.350 0.093 0.000 0.271 58 T C 0.707 175.518 174.700 0.186 0.000 1.084 58 T CA 1.484 63.583 62.100 -0.001 0.000 1.123 58 T CB -0.943 67.848 68.868 -0.129 0.000 0.865 58 T HN 0.479 nan 8.240 nan 0.000 0.496 59 D N -0.960 119.556 120.400 0.192 0.000 2.463 59 D HA 0.083 4.779 4.640 0.093 0.000 0.224 59 D C 0.012 176.512 176.300 0.333 0.000 1.174 59 D CA -0.965 53.190 54.000 0.258 0.000 0.829 59 D CB -1.074 39.843 40.800 0.196 0.000 0.993 59 D HN 0.447 nan 8.370 nan 0.000 0.497 60 Y N 2.773 123.174 120.300 0.169 0.000 2.811 60 Y HA 0.094 4.699 4.550 0.093 0.000 0.334 60 Y C -1.434 174.497 175.900 0.053 0.000 1.247 60 Y CA -1.189 56.970 58.100 0.098 0.000 1.526 60 Y CB 0.912 39.437 38.460 0.109 0.000 1.284 60 Y HN -0.049 nan 8.280 nan 0.000 0.586 61 P HA 0.062 nan 4.420 nan 0.000 0.258 61 P C 0.145 177.205 177.300 -0.399 0.000 1.416 61 P CA 0.443 62.956 63.100 -0.978 0.000 0.927 61 P CB -0.217 30.926 31.700 -0.928 0.000 1.444 62 F N 0.521 120.523 119.950 0.086 0.000 2.789 62 F HA 0.221 4.805 4.527 0.096 0.000 0.300 62 F C 1.194 177.097 175.800 0.173 0.000 1.132 62 F CA 0.629 58.725 58.000 0.159 0.000 1.404 62 F CB 0.110 39.155 39.000 0.075 0.000 1.114 62 F HN -0.188 nan 8.300 nan 0.000 0.584 63 K N 0.124 120.595 120.400 0.118 0.000 2.477 63 K HA 0.343 4.719 4.320 0.093 0.000 0.255 63 K C -2.717 173.421 176.600 -0.770 0.000 0.952 63 K CA -2.160 54.020 56.287 -0.179 0.000 0.826 63 K CB 2.327 34.775 32.500 -0.087 0.000 1.331 63 K HN -0.344 nan 8.250 nan 0.000 0.437 64 P HA 0.129 nan 4.420 nan 0.000 0.272 64 P C -2.633 174.179 177.300 -0.813 0.000 1.230 64 P CA -1.312 60.786 63.100 -1.669 0.000 0.788 64 P CB -0.186 30.941 31.700 -0.955 0.000 0.949 65 P HA 0.172 nan 4.420 nan 0.000 0.272 65 P C -0.487 176.506 177.300 -0.512 0.000 1.230 65 P CA -0.003 62.663 63.100 -0.722 0.000 0.788 65 P CB 0.650 31.738 31.700 -1.021 0.000 0.949 66 K N 1.045 121.183 120.400 -0.437 0.000 2.234 66 K HA 0.449 4.825 4.320 0.093 0.000 0.277 66 K C -0.731 175.735 176.600 -0.223 0.000 1.038 66 K CA -0.707 55.425 56.287 -0.259 0.000 0.888 66 K CB 1.005 33.398 32.500 -0.178 0.000 1.091 66 K HN 0.228 nan 8.250 nan 0.000 0.467 67 V N 1.961 121.780 119.914 -0.157 0.000 2.588 67 V HA 0.696 4.872 4.120 0.093 0.000 0.304 67 V C -0.654 175.423 176.094 -0.029 0.000 1.042 67 V CA -0.889 61.339 62.300 -0.120 0.000 0.877 67 V CB 1.657 33.401 31.823 -0.131 0.000 0.996 67 V HN 0.898 nan 8.190 nan 0.000 0.425 68 A N 3.527 126.347 122.820 0.001 0.000 2.515 68 A HA 0.867 5.243 4.320 0.093 0.000 0.298 68 A C -1.139 176.514 177.584 0.114 0.000 1.059 68 A CA -0.526 51.562 52.037 0.085 0.000 0.698 68 A CB 1.172 20.216 19.000 0.072 0.000 1.289 68 A HN 0.612 nan 8.150 nan 0.000 0.404 69 F N 0.955 120.903 119.950 -0.003 0.000 2.429 69 F HA 0.313 4.891 4.527 0.085 0.000 0.348 69 F C 1.974 177.815 175.800 0.068 0.000 1.109 69 F CA 1.235 59.258 58.000 0.037 0.000 1.232 69 F CB 1.757 40.765 39.000 0.015 0.000 1.157 69 F HN 0.715 nan 8.300 nan 0.000 0.564 70 T N -2.609 112.085 114.554 0.234 0.000 2.985 70 T HA 0.126 4.532 4.350 0.093 0.000 0.254 70 T C 0.522 175.367 174.700 0.242 0.000 1.021 70 T CA -0.011 62.210 62.100 0.201 0.000 0.957 70 T CB -0.117 68.844 68.868 0.154 0.000 1.047 70 T HN 0.405 nan 8.240 nan 0.000 0.511 71 T N 3.477 118.232 114.554 0.335 0.000 2.875 71 T HA 0.510 4.916 4.350 0.093 0.000 0.284 71 T C -0.029 174.874 174.700 0.338 0.000 0.995 71 T CA -0.845 61.449 62.100 0.323 0.000 1.060 71 T CB 1.123 70.170 68.868 0.297 0.000 0.967 71 T HN 0.088 nan 8.240 nan 0.000 0.476 72 R N 2.087 122.671 120.500 0.141 0.000 2.590 72 R HA 0.495 4.891 4.340 0.093 0.000 0.274 72 R C -0.295 176.193 176.300 0.313 0.000 1.061 72 R CA -0.240 55.871 56.100 0.019 0.000 1.081 72 R CB 0.176 30.081 30.300 -0.658 0.000 0.984 72 R HN 0.674 nan 8.270 nan 0.000 0.448 73 I N 1.313 122.080 120.570 0.328 0.000 2.775 73 I HA 0.168 4.394 4.170 0.093 0.000 0.295 73 I C -1.503 174.774 176.117 0.268 0.000 1.287 73 I CA -1.056 60.449 61.300 0.342 0.000 1.029 73 I CB 2.044 39.938 38.000 -0.176 0.000 1.282 73 I HN 0.512 nan 8.210 nan 0.000 0.426 74 Y N 7.519 127.866 120.300 0.078 0.000 2.595 74 Y HA 0.451 5.054 4.550 0.089 0.000 0.347 74 Y C -0.833 175.029 175.900 -0.064 0.000 1.025 74 Y CA 0.233 58.093 58.100 -0.401 0.000 1.295 74 Y CB -0.113 37.871 38.460 -0.793 0.000 1.147 74 Y HN 0.455 nan 8.280 nan 0.000 0.515 75 H N 6.698 125.565 119.070 -0.338 0.000 3.085 75 H HA 0.245 4.857 4.556 0.094 0.000 0.356 75 H C -2.539 172.622 175.328 -0.278 0.000 1.178 75 H CA -1.940 54.000 56.048 -0.180 0.000 1.214 75 H CB 2.920 32.525 29.762 -0.262 0.000 1.881 75 H HN 0.277 nan 8.280 nan 0.000 0.538 76 P HA -0.006 nan 4.420 nan 0.000 0.222 76 P C 0.087 177.329 177.300 -0.097 0.000 1.147 76 P CA 1.249 64.189 63.100 -0.267 0.000 0.790 76 P CB 0.370 31.827 31.700 -0.404 0.000 0.780 77 N N -1.436 117.347 118.700 0.138 0.000 2.187 77 N HA 0.220 5.016 4.740 0.093 0.000 0.212 77 N C -0.163 175.302 175.510 -0.075 0.000 1.152 77 N CA -0.022 53.050 53.050 0.036 0.000 0.872 77 N CB 0.380 38.903 38.487 0.061 0.000 1.025 77 N HN 0.105 nan 8.380 nan 0.000 0.514 78 I N 1.104 121.601 120.570 -0.122 0.000 2.478 78 I HA 0.267 4.493 4.170 0.093 0.000 0.287 78 I C -0.919 175.097 176.117 -0.169 0.000 1.042 78 I CA -1.117 60.032 61.300 -0.252 0.000 1.067 78 I CB 1.489 39.127 38.000 -0.605 0.000 1.233 78 I HN 0.052 nan 8.210 nan 0.000 0.431 79 N N 3.050 121.688 118.700 -0.103 0.000 2.604 79 N HA 0.242 5.038 4.740 0.093 0.000 0.297 79 N C 0.767 176.268 175.510 -0.016 0.000 1.266 79 N CA -0.603 52.418 53.050 -0.049 0.000 0.961 79 N CB 0.772 39.242 38.487 -0.029 0.000 1.166 79 N HN 0.494 nan 8.380 nan 0.000 0.601 80 S N -1.138 114.574 115.700 0.019 0.000 2.515 80 S HA -0.067 4.459 4.470 0.093 0.000 0.231 80 S C 0.602 175.219 174.600 0.030 0.000 0.987 80 S CA 0.554 58.776 58.200 0.037 0.000 0.936 80 S CB -0.985 62.247 63.200 0.053 0.000 0.766 80 S HN 0.654 nan 8.310 nan 0.000 0.528 81 N N 1.079 119.794 118.700 0.025 0.000 2.461 81 N HA 0.292 5.088 4.740 0.093 0.000 0.188 81 N C 1.157 176.697 175.510 0.050 0.000 1.134 81 N CA 0.354 53.423 53.050 0.032 0.000 0.878 81 N CB -0.038 38.463 38.487 0.023 0.000 0.972 81 N HN 0.599 nan 8.380 nan 0.000 0.456 82 G N 0.071 108.903 108.800 0.054 0.000 2.184 82 G HA2 -0.310 3.706 3.960 0.093 0.000 0.264 82 G HA3 -0.310 3.706 3.960 0.093 0.000 0.264 82 G C 0.050 175.001 174.900 0.084 0.000 0.975 82 G CA 0.123 45.288 45.100 0.109 0.000 0.642 82 G HN 0.329 nan 8.290 nan 0.000 0.536 83 S N 0.051 115.767 115.700 0.026 0.000 2.562 83 S HA 0.544 5.070 4.470 0.093 0.000 0.281 83 S C 0.505 175.091 174.600 -0.023 0.000 1.333 83 S CA 0.133 58.338 58.200 0.008 0.000 1.052 83 S CB 1.012 64.209 63.200 -0.005 0.000 0.884 83 S HN 0.402 nan 8.310 nan 0.000 0.506 84 I N 2.002 122.563 120.570 -0.014 0.000 2.389 84 I HA 0.243 4.469 4.170 0.093 0.000 0.288 84 I C -0.184 175.908 176.117 -0.042 0.000 0.999 84 I CA -0.468 60.805 61.300 -0.045 0.000 1.129 84 I CB 1.367 39.369 38.000 0.003 0.000 1.288 84 I HN 0.567 nan 8.210 nan 0.000 0.444 85 C N 8.593 127.860 119.300 -0.055 0.000 2.252 85 C HA 0.627 5.143 4.460 0.093 0.000 0.342 85 C C -0.443 174.529 174.990 -0.030 0.000 1.110 85 C CA -0.265 58.731 59.018 -0.037 0.000 1.581 85 C CB -1.064 26.654 27.740 -0.037 0.000 2.087 85 C HN 0.617 nan 8.230 nan 0.000 0.500 86 L N 6.379 127.593 121.223 -0.014 0.000 2.476 86 L HA 0.490 4.886 4.340 0.093 0.000 0.269 86 L C 0.589 177.471 176.870 0.020 0.000 0.965 86 L CA 0.282 55.121 54.840 -0.001 0.000 0.845 86 L CB 1.381 43.441 42.059 0.001 0.000 1.259 86 L HN 0.536 nan 8.230 nan 0.000 0.403 87 D N 3.409 123.822 120.400 0.022 0.000 2.123 87 D HA -0.186 4.510 4.640 0.093 0.000 0.196 87 D C 1.869 178.210 176.300 0.069 0.000 0.992 87 D CA 2.439 56.460 54.000 0.034 0.000 0.833 87 D CB 0.001 40.814 40.800 0.022 0.000 0.954 87 D HN 0.762 nan 8.370 nan 0.000 0.455 88 I N -2.062 118.558 120.570 0.084 0.000 2.916 88 I HA -0.083 4.143 4.170 0.093 0.000 0.267 88 I C 1.694 177.968 176.117 0.263 0.000 1.263 88 I CA 0.812 62.207 61.300 0.159 0.000 1.471 88 I CB -0.315 37.767 38.000 0.137 0.000 1.089 88 I HN -0.110 nan 8.210 nan 0.000 0.468 89 L N 0.179 121.485 121.223 0.139 0.000 2.592 89 L HA 0.248 4.644 4.340 0.093 0.000 0.227 89 L C 1.734 178.624 176.870 0.034 0.000 1.127 89 L CA 0.250 55.130 54.840 0.067 0.000 0.884 89 L CB -0.219 41.839 42.059 -0.001 0.000 1.065 89 L HN 0.296 nan 8.230 nan 0.000 0.457 90 R N -1.275 119.271 120.500 0.078 0.000 2.732 90 R HA 0.171 4.567 4.340 0.093 0.000 0.099 90 R C 1.845 178.202 176.300 0.095 0.000 0.977 90 R CA 0.515 56.647 56.100 0.054 0.000 0.796 90 R CB -0.402 29.914 30.300 0.028 0.000 0.680 90 R HN -0.038 nan 8.270 nan 0.000 0.360 91 S N 0.848 116.589 115.700 0.068 0.000 2.474 91 S HA -0.092 4.434 4.470 0.093 0.000 0.235 91 S C 1.381 176.031 174.600 0.084 0.000 0.997 91 S CA 0.963 59.205 58.200 0.069 0.000 0.949 91 S CB -0.070 63.154 63.200 0.040 0.000 0.766 91 S HN 0.329 nan 8.310 nan 0.000 0.517 92 Q N -0.156 119.698 119.800 0.091 0.000 2.247 92 Q HA 0.157 4.553 4.340 0.093 0.000 0.204 92 Q C -0.115 175.931 176.000 0.076 0.000 0.872 92 Q CA -0.548 55.292 55.803 0.061 0.000 0.951 92 Q CB 0.200 28.957 28.738 0.032 0.000 1.099 92 Q HN 0.720 nan 8.270 nan 0.000 0.501 93 W N 1.408 122.699 121.300 -0.015 0.000 2.193 93 W HA 0.137 4.849 4.660 0.088 0.000 0.338 93 W C -0.372 176.131 176.519 -0.026 0.000 1.310 93 W CA 0.954 58.286 57.345 -0.021 0.000 1.243 93 W CB 1.002 30.452 29.460 -0.016 0.000 1.165 93 W HN -0.089 nan 8.180 nan 0.000 0.566 94 S N 5.771 120.748 115.700 -1.204 0.000 2.549 94 S HA 0.447 4.973 4.470 0.093 0.000 0.280 94 S C -1.774 172.080 174.600 -1.244 0.000 1.109 94 S CA -1.500 56.196 58.200 -0.839 0.000 0.905 94 S CB 2.194 65.080 63.200 -0.524 0.000 1.081 94 S HN 0.358 nan 8.310 nan 0.000 0.477 95 P HA 0.137 nan 4.420 nan 0.000 0.237 95 P C 0.897 177.906 177.300 -0.484 0.000 1.178 95 P CA 0.540 63.325 63.100 -0.525 0.000 0.766 95 P CB -0.145 31.261 31.700 -0.491 0.000 0.876 96 A N -0.589 121.963 122.820 -0.445 0.000 2.119 96 A HA 0.025 4.401 4.320 0.093 0.000 0.217 96 A C 1.280 178.656 177.584 -0.347 0.000 1.153 96 A CA 0.409 52.254 52.037 -0.321 0.000 0.692 96 A CB -0.912 17.942 19.000 -0.243 0.000 0.799 96 A HN 0.148 nan 8.150 nan 0.000 0.458 97 L N 0.148 121.023 121.223 -0.580 0.000 2.466 97 L HA 0.388 4.784 4.340 0.093 0.000 0.257 97 L C 0.854 177.614 176.870 -0.184 0.000 1.189 97 L CA 0.006 54.559 54.840 -0.477 0.000 0.813 97 L CB 0.984 42.560 42.059 -0.806 0.000 1.118 97 L HN 0.402 nan 8.230 nan 0.000 0.471 98 T N -2.783 111.797 114.554 0.044 0.000 2.838 98 T HA 0.304 4.710 4.350 0.093 0.000 0.292 98 T C 0.484 175.359 174.700 0.293 0.000 1.113 98 T CA -0.703 61.533 62.100 0.227 0.000 1.008 98 T CB 1.368 70.314 68.868 0.130 0.000 1.259 98 T HN 0.367 nan 8.240 nan 0.000 0.520 99 I N 1.143 121.892 120.570 0.299 0.000 2.361 99 I HA -0.047 4.179 4.170 0.093 0.000 0.251 99 I C 2.390 178.597 176.117 0.151 0.000 1.133 99 I CA 1.585 62.996 61.300 0.186 0.000 1.413 99 I CB -0.641 37.416 38.000 0.094 0.000 1.073 99 I HN 0.758 nan 8.210 nan 0.000 0.424 100 S N 0.463 116.255 115.700 0.153 0.000 2.368 100 S HA -0.141 4.385 4.470 0.093 0.000 0.225 100 S C 1.964 176.619 174.600 0.092 0.000 1.030 100 S CA 0.981 59.253 58.200 0.120 0.000 0.999 100 S CB -0.243 63.020 63.200 0.106 0.000 0.844 100 S HN 0.387 nan 8.310 nan 0.000 0.459 101 K N 1.065 121.517 120.400 0.087 0.000 2.097 101 K HA 0.020 4.396 4.320 0.093 0.000 0.206 101 K C 2.112 178.757 176.600 0.075 0.000 1.049 101 K CA 0.759 57.082 56.287 0.061 0.000 0.933 101 K CB -0.875 31.641 32.500 0.027 0.000 0.717 101 K HN 0.266 nan 8.250 nan 0.000 0.442 102 V N 1.989 121.971 119.914 0.114 0.000 2.295 102 V HA -0.220 3.956 4.120 0.093 0.000 0.246 102 V C 2.469 178.599 176.094 0.060 0.000 1.049 102 V CA 1.451 63.814 62.300 0.105 0.000 1.024 102 V CB -0.430 31.461 31.823 0.114 0.000 0.648 102 V HN 0.189 nan 8.190 nan 0.000 0.447 103 L N -0.887 120.371 121.223 0.059 0.000 2.046 103 L HA -0.191 4.205 4.340 0.093 0.000 0.208 103 L C 2.415 179.312 176.870 0.044 0.000 1.077 103 L CA 1.464 56.331 54.840 0.045 0.000 0.747 103 L CB -0.545 41.552 42.059 0.064 0.000 0.896 103 L HN 0.293 nan 8.230 nan 0.000 0.432 104 L N -1.040 120.213 121.223 0.050 0.000 2.042 104 L HA -0.252 4.144 4.340 0.093 0.000 0.210 104 L C 2.855 179.747 176.870 0.037 0.000 1.076 104 L CA 1.423 56.289 54.840 0.043 0.000 0.749 104 L CB -0.548 41.536 42.059 0.042 0.000 0.893 104 L HN 0.235 nan 8.230 nan 0.000 0.432 105 S N 0.031 115.752 115.700 0.036 0.000 2.368 105 S HA -0.155 4.370 4.470 0.093 0.000 0.225 105 S C 1.957 176.569 174.600 0.020 0.000 1.030 105 S CA 1.189 59.407 58.200 0.029 0.000 0.999 105 S CB -0.242 62.980 63.200 0.035 0.000 0.844 105 S HN 0.292 nan 8.310 nan 0.000 0.459 106 I N 0.885 121.467 120.570 0.020 0.000 2.179 106 I HA -0.228 3.998 4.170 0.093 0.000 0.242 106 I C 2.528 178.643 176.117 -0.003 0.000 1.088 106 I CA 0.993 62.297 61.300 0.007 0.000 1.357 106 I CB -0.598 37.421 38.000 0.032 0.000 1.051 106 I HN 0.407 nan 8.210 nan 0.000 0.409 107 C N -0.237 119.073 119.300 0.018 0.000 2.413 107 C HA -0.182 4.334 4.460 0.093 0.000 0.276 107 C C 3.331 178.346 174.990 0.042 0.000 1.248 107 C CA 1.474 60.510 59.018 0.029 0.000 1.742 107 C CB -1.033 26.734 27.740 0.045 0.000 2.017 107 C HN 0.578 nan 8.230 nan 0.000 0.481 108 S N 0.405 116.128 115.700 0.039 0.000 2.370 108 S HA -0.181 4.345 4.470 0.093 0.000 0.226 108 S C 1.782 176.414 174.600 0.053 0.000 1.033 108 S CA 1.621 59.849 58.200 0.046 0.000 1.011 108 S CB -0.389 62.831 63.200 0.034 0.000 0.852 108 S HN 0.500 nan 8.310 nan 0.000 0.457 109 L N 1.611 122.851 121.223 0.029 0.000 2.083 109 L HA 0.076 4.472 4.340 0.093 0.000 0.209 109 L C 2.159 179.117 176.870 0.147 0.000 1.083 109 L CA 1.594 56.457 54.840 0.038 0.000 0.752 109 L CB -0.578 41.452 42.059 -0.048 0.000 0.899 109 L HN 0.390 nan 8.230 nan 0.000 0.433 110 L N -1.579 119.676 121.223 0.052 0.000 2.042 110 L HA -0.296 4.100 4.340 0.093 0.000 0.210 110 L C 2.527 179.614 176.870 0.361 0.000 1.076 110 L CA 1.525 56.458 54.840 0.155 0.000 0.749 110 L CB -0.880 41.154 42.059 -0.042 0.000 0.893 110 L HN 0.407 nan 8.230 nan 0.000 0.432 111 C N -1.263 118.170 119.300 0.221 0.000 2.475 111 C HA -0.038 4.478 4.460 0.093 0.000 0.279 111 C C 1.136 176.222 174.990 0.160 0.000 1.322 111 C CA 0.133 59.268 59.018 0.194 0.000 1.734 111 C CB -0.505 27.315 27.740 0.133 0.000 2.005 111 C HN 0.384 nan 8.230 nan 0.000 0.495 112 D N 0.071 120.540 120.400 0.115 0.000 2.441 112 D HA 0.303 4.999 4.640 0.093 0.000 0.287 112 D C -2.572 173.711 176.300 -0.029 0.000 1.198 112 D CA -1.270 52.763 54.000 0.055 0.000 0.894 112 D CB 0.690 41.520 40.800 0.049 0.000 1.070 112 D HN 0.148 nan 8.370 nan 0.000 0.499 113 P HA 0.082 nan 4.420 nan 0.000 0.269 113 P C -0.563 176.538 177.300 -0.332 0.000 1.217 113 P CA 0.049 62.901 63.100 -0.412 0.000 0.783 113 P CB 0.615 31.623 31.700 -1.152 0.000 0.898 114 N N 1.977 120.538 118.700 -0.232 0.000 3.091 114 N HA 0.146 4.942 4.740 0.093 0.000 0.255 114 N C -1.693 173.707 175.510 -0.182 0.000 1.204 114 N CA -1.187 51.771 53.050 -0.153 0.000 0.990 114 N CB 0.498 38.941 38.487 -0.074 0.000 1.260 114 N HN 0.404 nan 8.380 nan 0.000 0.502 115 P HA -0.091 nan 4.420 nan 0.000 0.230 115 P C -0.062 177.187 177.300 -0.085 0.000 1.158 115 P CA 0.991 63.983 63.100 -0.179 0.000 0.769 115 P CB 0.446 32.089 31.700 -0.095 0.000 0.807 116 D N -0.394 119.970 120.400 -0.060 0.000 2.355 116 D HA -0.030 4.666 4.640 0.093 0.000 0.218 116 D C 0.289 176.565 176.300 -0.040 0.000 1.004 116 D CA 0.943 54.920 54.000 -0.038 0.000 0.880 116 D CB -0.140 40.645 40.800 -0.024 0.000 0.911 116 D HN 0.171 nan 8.370 nan 0.000 0.528 117 D N 0.705 121.074 120.400 -0.051 0.000 2.607 117 D HA 0.177 4.873 4.640 0.093 0.000 0.318 117 D C -2.650 173.618 176.300 -0.053 0.000 1.212 117 D CA -1.958 52.017 54.000 -0.043 0.000 0.861 117 D CB 1.116 41.896 40.800 -0.033 0.000 1.064 117 D HN -0.050 nan 8.370 nan 0.000 0.500 118 P HA 0.260 nan 4.420 nan 0.000 0.284 118 P C 0.731 177.998 177.300 -0.055 0.000 1.258 118 P CA -0.537 62.521 63.100 -0.070 0.000 0.824 118 P CB 1.870 33.524 31.700 -0.076 0.000 1.038 119 L N 0.520 121.707 121.223 -0.060 0.000 2.515 119 L HA 0.171 4.567 4.340 0.093 0.000 0.223 119 L C 0.359 177.196 176.870 -0.056 0.000 1.079 119 L CA 0.407 55.217 54.840 -0.051 0.000 0.857 119 L CB 0.301 42.329 42.059 -0.051 0.000 1.050 119 L HN 0.086 nan 8.230 nan 0.000 0.476 120 V N 0.956 120.821 119.914 -0.081 0.000 2.289 120 V HA 0.215 4.391 4.120 0.093 0.000 0.272 120 V C -1.654 174.383 176.094 -0.095 0.000 1.026 120 V CA -0.960 61.286 62.300 -0.090 0.000 0.807 120 V CB 1.069 32.807 31.823 -0.141 0.000 1.044 120 V HN -0.049 nan 8.190 nan 0.000 0.443 121 P HA -0.125 nan 4.420 nan 0.000 0.218 121 P C 1.503 178.776 177.300 -0.046 0.000 1.149 121 P CA 0.949 64.020 63.100 -0.048 0.000 0.817 121 P CB 0.684 32.369 31.700 -0.025 0.000 0.785 122 E N 0.373 120.551 120.200 -0.038 0.000 2.110 122 E HA -0.139 4.267 4.350 0.093 0.000 0.193 122 E C 1.963 178.536 176.600 -0.046 0.000 0.988 122 E CA 1.123 57.513 56.400 -0.016 0.000 0.804 122 E CB -1.111 28.601 29.700 0.020 0.000 0.745 122 E HN 0.185 nan 8.360 nan 0.000 0.458 123 I N 0.165 120.640 120.570 -0.158 0.000 2.315 123 I HA -0.191 4.035 4.170 0.093 0.000 0.248 123 I C 2.351 178.394 176.117 -0.124 0.000 1.117 123 I CA 0.838 61.964 61.300 -0.290 0.000 1.404 123 I CB -0.489 37.141 38.000 -0.617 0.000 1.071 123 I HN 0.175 nan 8.210 nan 0.000 0.419 124 A N 1.098 123.841 122.820 -0.128 0.000 1.908 124 A HA -0.262 4.114 4.320 0.093 0.000 0.218 124 A C 2.460 180.039 177.584 -0.008 0.000 1.181 124 A CA 1.867 53.851 52.037 -0.089 0.000 0.627 124 A CB -0.683 18.259 19.000 -0.096 0.000 0.818 124 A HN 0.351 nan 8.150 nan 0.000 0.445 125 R N -0.522 119.974 120.500 -0.006 0.000 2.073 125 R HA -0.124 4.272 4.340 0.093 0.000 0.234 125 R C 1.859 178.178 176.300 0.033 0.000 1.134 125 R CA 1.803 57.910 56.100 0.012 0.000 0.952 125 R CB -0.289 30.019 30.300 0.013 0.000 0.850 125 R HN 0.444 nan 8.270 nan 0.000 0.433 126 I N 0.188 120.800 120.570 0.071 0.000 2.252 126 I HA -0.258 3.968 4.170 0.093 0.000 0.245 126 I C 2.161 178.336 176.117 0.096 0.000 1.102 126 I CA 1.190 62.561 61.300 0.119 0.000 1.385 126 I CB -1.348 36.787 38.000 0.226 0.000 1.064 126 I HN 0.241 nan 8.210 nan 0.000 0.414 127 Y N 2.040 122.286 120.300 -0.089 0.000 2.151 127 Y HA -0.291 4.314 4.550 0.092 0.000 0.284 127 Y C 2.777 178.543 175.900 -0.224 0.000 1.166 127 Y CA 1.984 59.869 58.100 -0.359 0.000 1.163 127 Y CB -0.230 37.853 38.460 -0.629 0.000 0.974 127 Y HN 0.241 nan 8.280 nan 0.000 0.511 128 Q N -1.372 118.385 119.800 -0.071 0.000 2.123 128 Q HA -0.126 4.270 4.340 0.093 0.000 0.199 128 Q C 2.055 177.983 176.000 -0.120 0.000 0.966 128 Q CA 2.038 57.783 55.803 -0.096 0.000 0.845 128 Q CB -0.062 28.671 28.738 -0.009 0.000 0.907 128 Q HN 0.648 nan 8.270 nan 0.000 0.439 129 T N -3.409 111.098 114.554 -0.079 0.000 3.015 129 T HA 0.039 4.445 4.350 0.093 0.000 0.250 129 T C 0.319 174.985 174.700 -0.056 0.000 1.057 129 T CA 0.177 62.245 62.100 -0.055 0.000 1.066 129 T CB 0.542 69.397 68.868 -0.022 0.000 0.959 129 T HN -0.075 nan 8.240 nan 0.000 0.488 130 D N 0.296 120.660 120.400 -0.060 0.000 2.584 130 D HA 0.301 4.997 4.640 0.093 0.000 0.238 130 D C 0.744 177.025 176.300 -0.033 0.000 1.302 130 D CA -0.376 53.602 54.000 -0.036 0.000 0.884 130 D CB 1.164 41.967 40.800 0.005 0.000 1.456 130 D HN -0.056 nan 8.370 nan 0.000 0.528 131 R N 1.503 121.937 120.500 -0.111 0.000 2.120 131 R HA -0.066 4.330 4.340 0.093 0.000 0.234 131 R C 1.706 178.016 176.300 0.017 0.000 1.123 131 R CA 1.834 57.858 56.100 -0.127 0.000 0.975 131 R CB -0.004 30.149 30.300 -0.244 0.000 0.866 131 R HN 0.508 nan 8.270 nan 0.000 0.446 132 E N 0.300 120.498 120.200 -0.004 0.000 2.038 132 E HA -0.282 4.124 4.350 0.093 0.000 0.195 132 E C 1.733 178.348 176.600 0.025 0.000 1.000 132 E CA 1.596 58.001 56.400 0.008 0.000 0.803 132 E CB -0.093 29.603 29.700 -0.007 0.000 0.750 132 E HN 0.305 nan 8.360 nan 0.000 0.448 133 K N -0.369 120.051 120.400 0.034 0.000 2.032 133 K HA -0.248 4.128 4.320 0.093 0.000 0.209 133 K C 2.251 178.889 176.600 0.064 0.000 1.048 133 K CA 1.681 57.990 56.287 0.036 0.000 0.927 133 K CB -0.440 32.088 32.500 0.046 0.000 0.712 133 K HN 0.216 nan 8.250 nan 0.000 0.441 134 Y N 1.958 122.270 120.300 0.021 0.000 2.097 134 Y HA -0.290 4.314 4.550 0.090 0.000 0.282 134 Y C 1.848 177.769 175.900 0.035 0.000 1.152 134 Y CA 2.128 60.294 58.100 0.109 0.000 1.136 134 Y CB -0.376 38.156 38.460 0.120 0.000 0.975 134 Y HN 0.212 nan 8.280 nan 0.000 0.498 135 N N 0.423 119.165 118.700 0.069 0.000 2.120 135 N HA -0.180 4.616 4.740 0.093 0.000 0.188 135 N C 2.019 177.428 175.510 -0.169 0.000 1.024 135 N CA 1.510 54.510 53.050 -0.084 0.000 0.852 135 N CB -0.515 37.982 38.487 0.018 0.000 1.003 135 N HN 0.418 nan 8.380 nan 0.000 0.424 136 R N 0.702 121.134 120.500 -0.113 0.000 2.073 136 R HA 0.049 4.445 4.340 0.093 0.000 0.234 136 R C 2.167 178.363 176.300 -0.173 0.000 1.134 136 R CA 0.973 57.007 56.100 -0.109 0.000 0.952 136 R CB -0.141 30.120 30.300 -0.065 0.000 0.850 136 R HN 0.181 nan 8.270 nan 0.000 0.433 137 I N 0.197 120.591 120.570 -0.293 0.000 2.315 137 I HA -0.181 4.045 4.170 0.093 0.000 0.248 137 I C 2.485 178.238 176.117 -0.606 0.000 1.117 137 I CA 1.050 62.047 61.300 -0.504 0.000 1.404 137 I CB -0.367 37.122 38.000 -0.850 0.000 1.071 137 I HN 0.248 nan 8.210 nan 0.000 0.419 138 A N 1.063 123.520 122.820 -0.606 0.000 1.933 138 A HA -0.191 4.185 4.320 0.093 0.000 0.218 138 A C 2.415 179.940 177.584 -0.099 0.000 1.175 138 A CA 1.415 53.245 52.037 -0.345 0.000 0.628 138 A CB -0.525 18.140 19.000 -0.559 0.000 0.814 138 A HN 0.314 nan 8.150 nan 0.000 0.444 139 R N -0.731 119.690 120.500 -0.133 0.000 2.081 139 R HA -0.141 4.255 4.340 0.093 0.000 0.235 139 R C 2.315 178.650 176.300 0.057 0.000 1.131 139 R CA 1.447 57.535 56.100 -0.020 0.000 0.960 139 R CB -0.321 29.953 30.300 -0.042 0.000 0.856 139 R HN 0.778 nan 8.270 nan 0.000 0.436 140 E N -0.106 120.117 120.200 0.039 0.000 2.085 140 E HA -0.219 4.187 4.350 0.093 0.000 0.194 140 E C 1.446 178.160 176.600 0.190 0.000 0.994 140 E CA 1.213 57.662 56.400 0.082 0.000 0.801 140 E CB -0.016 29.723 29.700 0.066 0.000 0.743 140 E HN 0.339 nan 8.360 nan 0.000 0.453 141 W N 0.726 122.025 121.300 -0.002 0.000 2.436 141 W HA -0.028 4.684 4.660 0.086 0.000 0.284 141 W C 2.475 179.146 176.519 0.252 0.000 1.225 141 W CA 1.384 58.834 57.345 0.174 0.000 1.271 141 W CB -0.661 28.973 29.460 0.290 0.000 1.114 141 W HN 0.068 nan 8.180 nan 0.000 0.559 142 T N -0.380 114.447 114.554 0.455 0.000 2.746 142 T HA -0.298 4.108 4.350 0.093 0.000 0.267 142 T C 1.711 176.512 174.700 0.168 0.000 1.039 142 T CA 1.861 64.190 62.100 0.381 0.000 1.142 142 T CB -0.321 68.779 68.868 0.386 0.000 0.866 142 T HN 0.240 nan 8.240 nan 0.000 0.444 143 Q N 0.633 120.495 119.800 0.103 0.000 2.172 143 Q HA -0.064 4.332 4.340 0.093 0.000 0.200 143 Q C 2.288 178.250 176.000 -0.063 0.000 0.964 143 Q CA 1.269 57.080 55.803 0.013 0.000 0.855 143 Q CB -0.035 28.702 28.738 -0.002 0.000 0.918 143 Q HN 0.422 nan 8.270 nan 0.000 0.444 144 K N -0.997 119.321 120.400 -0.137 0.000 2.057 144 K HA -0.163 4.213 4.320 0.093 0.000 0.206 144 K C 0.836 177.155 176.600 -0.469 0.000 1.050 144 K CA 1.476 57.511 56.287 -0.420 0.000 0.935 144 K CB 0.096 32.147 32.500 -0.749 0.000 0.715 144 K HN 0.266 nan 8.250 nan 0.000 0.439 145 Y N -2.036 118.258 120.300 -0.011 0.000 2.467 145 Y HA 0.370 4.973 4.550 0.089 0.000 0.259 145 Y C 1.139 177.012 175.900 -0.044 0.000 1.084 145 Y CA 0.074 58.170 58.100 -0.007 0.000 1.275 145 Y CB 1.015 39.506 38.460 0.051 0.000 1.208 145 Y HN 0.077 nan 8.280 nan 0.000 0.511 146 A N -0.563 122.277 122.820 0.033 0.000 2.589 146 A HA 0.540 4.916 4.320 0.093 0.000 0.283 146 A C 0.191 177.628 177.584 -0.244 0.000 1.187 146 A CA -0.063 51.815 52.037 -0.266 0.000 0.957 146 A CB -0.056 18.492 19.000 -0.753 0.000 1.175 146 A HN 0.187 nan 8.150 nan 0.000 0.532 147 M N 0.000 119.540 119.600 -0.100 0.000 2.572 147 M HA 0.000 4.536 4.480 0.093 0.000 0.227 147 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 147 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411