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 1cg8_1_B DATA FIRST_RESID 1 DATA SEQUENCE VKLSEDQEHY IKGVWKDVDH KQITAKALER VFVVYPWTTR LFSKLQGLFS DATA SEQUENCE ANDIGVQQHA DKVQRALGEA IDDLKKVEIN FQNLSGKHQE IGVDTQNFKL DATA SEQUENCE LGQTFMVELA LHYKKTFRPK EHAAAYKFFR LVAEALSSNY H 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.059 0.000 1.182 1 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 1 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 2 K N 3.240 123.617 120.400 -0.038 0.000 2.527 2 K HA 0.839 5.167 4.320 0.013 0.000 0.260 2 K C -1.842 174.751 176.600 -0.011 0.000 0.937 2 K CA -0.459 55.808 56.287 -0.033 0.000 0.826 2 K CB 1.854 34.336 32.500 -0.030 0.000 1.359 2 K HN 0.614 nan 8.250 nan 0.000 0.434 3 L N 1.839 123.059 121.223 -0.004 0.000 2.325 3 L HA 0.520 4.868 4.340 0.013 0.000 0.279 3 L C 0.369 177.247 176.870 0.013 0.000 1.054 3 L CA -0.111 54.739 54.840 0.017 0.000 0.804 3 L CB 1.437 43.516 42.059 0.033 0.000 1.200 3 L HN 0.821 nan 8.230 nan 0.000 0.436 4 S N 0.655 116.366 115.700 0.019 0.000 2.617 4 S HA 0.098 4.576 4.470 0.013 0.000 0.259 4 S C 1.057 175.671 174.600 0.023 0.000 1.301 4 S CA -0.060 58.149 58.200 0.015 0.000 0.984 4 S CB 0.381 63.588 63.200 0.012 0.000 0.954 4 S HN 0.732 nan 8.310 nan 0.000 0.572 5 E N 0.544 120.755 120.200 0.018 0.000 2.110 5 E HA -0.220 4.138 4.350 0.013 0.000 0.193 5 E C 1.046 177.679 176.600 0.054 0.000 0.988 5 E CA 1.834 58.249 56.400 0.025 0.000 0.804 5 E CB -0.390 29.313 29.700 0.005 0.000 0.745 5 E HN 0.811 nan 8.360 nan 0.000 0.458 6 D N -0.017 120.410 120.400 0.046 0.000 2.117 6 D HA -0.152 4.496 4.640 0.013 0.000 0.198 6 D C 1.979 178.359 176.300 0.134 0.000 0.982 6 D CA 1.027 55.072 54.000 0.075 0.000 0.828 6 D CB -0.031 40.788 40.800 0.032 0.000 0.967 6 D HN 0.233 nan 8.370 nan 0.000 0.464 7 Q N 0.379 120.236 119.800 0.095 0.000 2.119 7 Q HA -0.108 4.239 4.340 0.013 0.000 0.201 7 Q C 1.918 177.989 176.000 0.118 0.000 0.972 7 Q CA 0.872 56.745 55.803 0.117 0.000 0.847 7 Q CB -0.005 28.781 28.738 0.080 0.000 0.903 7 Q HN 0.417 nan 8.270 nan 0.000 0.433 8 E N 0.016 120.261 120.200 0.075 0.000 2.106 8 E HA -0.210 4.148 4.350 0.013 0.000 0.192 8 E C 2.013 178.634 176.600 0.034 0.000 0.984 8 E CA 0.795 57.209 56.400 0.022 0.000 0.806 8 E CB -0.199 29.510 29.700 0.015 0.000 0.750 8 E HN 0.448 nan 8.360 nan 0.000 0.458 9 H N 0.072 119.153 119.070 0.018 0.000 2.353 9 H HA -0.186 4.375 4.556 0.009 0.000 0.300 9 H C 2.063 177.416 175.328 0.043 0.000 1.090 9 H CA 1.597 57.660 56.048 0.025 0.000 1.327 9 H CB -0.102 29.685 29.762 0.041 0.000 1.383 9 H HN 0.205 nan 8.280 nan 0.000 0.508 10 Y N 1.192 121.459 120.300 -0.056 0.000 2.145 10 Y HA -0.189 4.370 4.550 0.014 0.000 0.286 10 Y C 2.552 178.374 175.900 -0.130 0.000 1.145 10 Y CA 1.382 59.423 58.100 -0.098 0.000 1.148 10 Y CB -0.452 38.005 38.460 -0.005 0.000 0.981 10 Y HN 0.130 nan 8.280 nan 0.000 0.507 11 I N 0.768 121.201 120.570 -0.228 0.000 2.226 11 I HA -0.287 3.891 4.170 0.013 0.000 0.245 11 I C 2.171 178.069 176.117 -0.366 0.000 1.100 11 I CA 1.606 62.665 61.300 -0.402 0.000 1.374 11 I CB -1.116 36.597 38.000 -0.477 0.000 1.057 11 I HN 0.310 nan 8.210 nan 0.000 0.413 12 K N 0.342 120.579 120.400 -0.273 0.000 2.097 12 K HA -0.084 4.243 4.320 0.013 0.000 0.205 12 K C 2.158 178.678 176.600 -0.134 0.000 1.050 12 K CA 1.277 57.465 56.287 -0.165 0.000 0.938 12 K CB -0.426 31.997 32.500 -0.127 0.000 0.718 12 K HN 0.400 nan 8.250 nan 0.000 0.442 13 G N 1.039 109.674 108.800 -0.276 0.000 2.418 13 G HA2 -0.206 3.761 3.960 0.013 0.000 0.217 13 G HA3 -0.206 3.761 3.960 0.013 0.000 0.217 13 G C 1.576 176.374 174.900 -0.171 0.000 1.158 13 G CA 0.578 45.524 45.100 -0.257 0.000 0.771 13 G HN 0.078 nan 8.290 nan 0.000 0.545 14 V N -0.253 119.491 119.914 -0.284 0.000 2.343 14 V HA -0.138 3.989 4.120 0.013 0.000 0.247 14 V C 2.254 178.418 176.094 0.116 0.000 1.051 14 V CA 1.506 63.727 62.300 -0.133 0.000 1.036 14 V CB -0.534 31.120 31.823 -0.281 0.000 0.654 14 V HN 0.630 nan 8.190 nan 0.000 0.451 15 W N 0.743 121.967 121.300 -0.127 0.000 2.392 15 W HA -0.150 4.513 4.660 0.005 0.000 0.279 15 W C 2.257 178.863 176.519 0.145 0.000 1.225 15 W CA 1.305 58.645 57.345 -0.008 0.000 1.233 15 W CB 0.119 29.487 29.460 -0.153 0.000 1.122 15 W HN 0.266 nan 8.180 nan 0.000 0.561 16 K N -0.444 120.022 120.400 0.111 0.000 2.243 16 K HA -0.126 4.201 4.320 0.013 0.000 0.201 16 K C 1.378 177.959 176.600 -0.031 0.000 1.051 16 K CA 1.373 57.672 56.287 0.020 0.000 0.970 16 K CB -0.148 32.363 32.500 0.018 0.000 0.755 16 K HN -0.030 nan 8.250 nan 0.000 0.465 17 D N 0.338 120.745 120.400 0.013 0.000 2.149 17 D HA -0.076 4.572 4.640 0.013 0.000 0.206 17 D C 0.350 176.633 176.300 -0.028 0.000 0.967 17 D CA 0.356 54.382 54.000 0.043 0.000 0.848 17 D CB 0.405 41.314 40.800 0.182 0.000 0.998 17 D HN -0.038 nan 8.370 nan 0.000 0.474 18 V N -0.493 119.382 119.914 -0.065 0.000 3.083 18 V HA 0.261 4.389 4.120 0.013 0.000 0.306 18 V C 0.145 176.058 176.094 -0.302 0.000 1.077 18 V CA -0.879 61.290 62.300 -0.218 0.000 1.073 18 V CB 1.295 32.996 31.823 -0.203 0.000 1.081 18 V HN 0.022 nan 8.190 nan 0.000 0.474 19 D N 1.109 121.331 120.400 -0.297 0.000 2.393 19 D HA 0.164 4.812 4.640 0.013 0.000 0.232 19 D C 1.118 177.270 176.300 -0.247 0.000 1.192 19 D CA 0.009 53.822 54.000 -0.312 0.000 0.882 19 D CB 0.377 41.052 40.800 -0.210 0.000 1.038 19 D HN 0.684 nan 8.370 nan 0.000 0.499 20 H N 3.510 122.335 119.070 -0.408 0.000 2.255 20 H HA -0.190 4.372 4.556 0.010 0.000 0.290 20 H C 1.659 176.923 175.328 -0.107 0.000 1.087 20 H CA 1.548 57.335 56.048 -0.434 0.000 1.213 20 H CB -0.040 29.421 29.762 -0.502 0.000 1.349 20 H HN 0.474 nan 8.280 nan 0.000 0.487 21 K N -0.118 120.313 120.400 0.052 0.000 2.026 21 K HA -0.179 4.148 4.320 0.013 0.000 0.208 21 K C 2.409 179.011 176.600 0.003 0.000 1.048 21 K CA 1.332 57.648 56.287 0.049 0.000 0.929 21 K CB -0.060 32.454 32.500 0.024 0.000 0.713 21 K HN 0.089 nan 8.250 nan 0.000 0.439 22 Q N 1.339 121.109 119.800 -0.050 0.000 2.084 22 Q HA -0.091 4.257 4.340 0.013 0.000 0.202 22 Q C 1.778 177.715 176.000 -0.105 0.000 0.978 22 Q CA 1.329 57.089 55.803 -0.072 0.000 0.844 22 Q CB -0.188 28.497 28.738 -0.088 0.000 0.898 22 Q HN 0.364 nan 8.270 nan 0.000 0.426 23 I N -0.596 119.893 120.570 -0.135 0.000 2.315 23 I HA -0.249 3.929 4.170 0.013 0.000 0.248 23 I C 1.371 177.290 176.117 -0.330 0.000 1.117 23 I CA 1.417 62.572 61.300 -0.241 0.000 1.404 23 I CB -0.085 37.767 38.000 -0.246 0.000 1.071 23 I HN 0.222 nan 8.210 nan 0.000 0.419 24 T N 1.016 115.508 114.554 -0.103 0.000 2.777 24 T HA -0.080 4.278 4.350 0.013 0.000 0.266 24 T C 1.948 176.628 174.700 -0.032 0.000 1.040 24 T CA 1.290 63.410 62.100 0.033 0.000 1.141 24 T CB -0.332 68.712 68.868 0.293 0.000 0.868 24 T HN 0.523 nan 8.240 nan 0.000 0.444 25 A N 1.854 124.657 122.820 -0.028 0.000 1.902 25 A HA -0.124 4.204 4.320 0.013 0.000 0.217 25 A C 2.248 179.781 177.584 -0.085 0.000 1.181 25 A CA 1.458 53.478 52.037 -0.029 0.000 0.623 25 A CB -0.394 18.602 19.000 -0.008 0.000 0.818 25 A HN 0.433 nan 8.150 nan 0.000 0.443 26 K N -0.435 119.888 120.400 -0.128 0.000 2.155 26 K HA 0.029 4.356 4.320 0.013 0.000 0.203 26 K C 2.243 178.724 176.600 -0.199 0.000 1.052 26 K CA 0.891 57.089 56.287 -0.148 0.000 0.948 26 K CB -0.246 32.161 32.500 -0.156 0.000 0.728 26 K HN 0.446 nan 8.250 nan 0.000 0.448 27 A N 1.464 124.124 122.820 -0.266 0.000 1.930 27 A HA -0.091 4.237 4.320 0.013 0.000 0.217 27 A C 2.093 179.537 177.584 -0.234 0.000 1.175 27 A CA 1.064 52.940 52.037 -0.268 0.000 0.627 27 A CB -0.484 18.296 19.000 -0.367 0.000 0.815 27 A HN 0.128 nan 8.150 nan 0.000 0.443 28 L N -0.832 120.236 121.223 -0.258 0.000 2.056 28 L HA -0.176 4.172 4.340 0.013 0.000 0.207 28 L C 2.655 179.091 176.870 -0.724 0.000 1.078 28 L CA 1.738 56.262 54.840 -0.527 0.000 0.749 28 L CB -0.477 41.349 42.059 -0.388 0.000 0.901 28 L HN 0.614 nan 8.230 nan 0.000 0.433 29 E N 0.592 120.610 120.200 -0.303 0.000 2.077 29 E HA -0.288 4.069 4.350 0.013 0.000 0.193 29 E C 2.354 178.868 176.600 -0.144 0.000 0.989 29 E CA 1.234 57.572 56.400 -0.104 0.000 0.800 29 E CB 0.050 29.738 29.700 -0.019 0.000 0.746 29 E HN 0.282 nan 8.360 nan 0.000 0.452 30 R N 0.091 120.477 120.500 -0.190 0.000 2.075 30 R HA -0.098 4.249 4.340 0.013 0.000 0.232 30 R C 2.405 178.580 176.300 -0.207 0.000 1.126 30 R CA 1.218 57.215 56.100 -0.171 0.000 0.963 30 R CB -0.310 29.897 30.300 -0.155 0.000 0.858 30 R HN 0.175 nan 8.270 nan 0.000 0.435 31 V N 0.561 120.322 119.914 -0.255 0.000 2.407 31 V HA -0.213 3.915 4.120 0.013 0.000 0.248 31 V C 1.720 177.710 176.094 -0.173 0.000 1.055 31 V CA 1.641 63.836 62.300 -0.174 0.000 1.049 31 V CB -0.434 31.281 31.823 -0.181 0.000 0.662 31 V HN 0.272 nan 8.190 nan 0.000 0.455 32 F N -0.310 119.523 119.950 -0.196 0.000 2.216 32 F HA -0.080 4.454 4.527 0.013 0.000 0.300 32 F C 2.259 177.888 175.800 -0.285 0.000 1.085 32 F CA 1.452 59.275 58.000 -0.295 0.000 1.326 32 F CB -1.104 37.690 39.000 -0.344 0.000 1.027 32 F HN 0.052 nan 8.300 nan 0.000 0.497 33 V N -1.267 118.614 119.914 -0.055 0.000 2.426 33 V HA -0.132 3.996 4.120 0.013 0.000 0.242 33 V C 2.281 178.238 176.094 -0.229 0.000 1.036 33 V CA 0.984 63.219 62.300 -0.109 0.000 1.044 33 V CB -0.552 31.225 31.823 -0.076 0.000 0.688 33 V HN 0.090 nan 8.190 nan 0.000 0.462 34 V N -1.188 118.508 119.914 -0.362 0.000 2.358 34 V HA -0.141 3.987 4.120 0.013 0.000 0.246 34 V C 0.793 176.362 176.094 -0.875 0.000 1.047 34 V CA 1.443 63.360 62.300 -0.639 0.000 1.035 34 V CB -0.577 30.733 31.823 -0.855 0.000 0.658 34 V HN 0.614 nan 8.190 nan 0.000 0.452 35 Y N -0.888 119.134 120.300 -0.463 0.000 2.837 35 Y HA 0.400 4.958 4.550 0.012 0.000 0.356 35 Y C -1.762 173.523 175.900 -1.025 0.000 1.035 35 Y CA -3.211 54.239 58.100 -1.083 0.000 1.165 35 Y CB 0.298 38.106 38.460 -1.086 0.000 1.147 35 Y HN 0.158 nan 8.280 nan 0.000 0.628 36 P HA -0.251 nan 4.420 nan 0.000 0.218 36 P C 1.312 178.542 177.300 -0.117 0.000 1.154 36 P CA 2.326 65.300 63.100 -0.210 0.000 0.872 36 P CB -0.059 31.627 31.700 -0.025 0.000 0.790 37 W N -0.192 121.149 121.300 0.068 0.000 2.468 37 W HA -0.113 4.555 4.660 0.013 0.000 0.262 37 W C 1.540 178.101 176.519 0.070 0.000 1.241 37 W CA 1.513 58.888 57.345 0.050 0.000 1.232 37 W CB -2.577 26.911 29.460 0.047 0.000 1.124 37 W HN -0.037 nan 8.180 nan 0.000 0.597 38 T N -1.851 112.626 114.554 -0.128 0.000 3.007 38 T HA -0.186 4.171 4.350 0.013 0.000 0.270 38 T C 1.520 176.368 174.700 0.246 0.000 1.107 38 T CA 1.615 63.781 62.100 0.111 0.000 1.118 38 T CB -1.071 67.849 68.868 0.086 0.000 0.889 38 T HN 0.399 nan 8.240 nan 0.000 0.506 39 T N -0.682 113.852 114.554 -0.034 0.000 3.055 39 T HA 0.108 4.466 4.350 0.013 0.000 0.265 39 T C 1.884 176.562 174.700 -0.037 0.000 1.111 39 T CA 0.263 62.163 62.100 -0.334 0.000 1.118 39 T CB -0.358 67.927 68.868 -0.971 0.000 0.909 39 T HN 0.413 nan 8.240 nan 0.000 0.501 40 R N 1.089 121.615 120.500 0.043 0.000 2.136 40 R HA -0.081 4.266 4.340 0.013 0.000 0.242 40 R C 1.814 178.129 176.300 0.025 0.000 1.131 40 R CA 1.847 57.979 56.100 0.053 0.000 0.937 40 R CB -0.614 29.734 30.300 0.080 0.000 0.863 40 R HN 0.471 nan 8.270 nan 0.000 0.435 41 L N 0.194 121.397 121.223 -0.033 0.000 2.612 41 L HA 0.091 4.438 4.340 0.013 0.000 0.230 41 L C 0.113 176.811 176.870 -0.286 0.000 1.140 41 L CA -0.214 54.527 54.840 -0.165 0.000 0.896 41 L CB 0.205 42.123 42.059 -0.235 0.000 1.065 41 L HN 0.082 nan 8.230 nan 0.000 0.447 42 F N -0.638 119.302 119.950 -0.017 0.000 2.753 42 F HA 0.182 4.716 4.527 0.012 0.000 0.314 42 F C 1.674 177.496 175.800 0.037 0.000 1.215 42 F CA -0.094 57.899 58.000 -0.012 0.000 1.243 42 F CB 0.130 39.100 39.000 -0.050 0.000 1.400 42 F HN -0.073 nan 8.300 nan 0.000 0.548 43 S N -0.136 115.632 115.700 0.112 0.000 2.406 43 S HA -0.115 4.363 4.470 0.013 0.000 0.228 43 S C 2.166 176.805 174.600 0.065 0.000 1.020 43 S CA 0.753 59.002 58.200 0.082 0.000 0.965 43 S CB 0.013 63.232 63.200 0.031 0.000 0.798 43 S HN 0.339 nan 8.310 nan 0.000 0.488 44 K N 1.819 122.261 120.400 0.070 0.000 2.280 44 K HA 0.062 4.389 4.320 0.013 0.000 0.202 44 K C 1.531 178.160 176.600 0.050 0.000 1.047 44 K CA 0.666 56.986 56.287 0.056 0.000 0.942 44 K CB -0.666 31.874 32.500 0.067 0.000 0.739 44 K HN 0.411 nan 8.250 nan 0.000 0.457 45 L N 1.532 122.800 121.223 0.074 0.000 2.610 45 L HA -0.035 4.312 4.340 0.013 0.000 0.232 45 L C 0.130 176.894 176.870 -0.176 0.000 1.149 45 L CA 0.124 54.950 54.840 -0.022 0.000 0.872 45 L CB -0.618 41.450 42.059 0.014 0.000 0.992 45 L HN 0.235 nan 8.230 nan 0.000 0.447 46 Q N 0.096 119.828 119.800 -0.113 0.000 2.395 46 Q HA -0.278 4.069 4.340 0.013 0.000 0.326 46 Q C 1.187 177.018 176.000 -0.282 0.000 1.302 46 Q CA 0.831 56.550 55.803 -0.140 0.000 0.949 46 Q CB -2.277 26.403 28.738 -0.097 0.000 1.204 46 Q HN 0.739 nan 8.270 nan 0.000 0.444 47 G N -0.731 107.769 108.800 -0.500 0.000 2.168 47 G HA2 -0.318 3.650 3.960 0.013 0.000 0.263 47 G HA3 -0.318 3.650 3.960 0.013 0.000 0.263 47 G C 0.140 174.387 174.900 -1.089 0.000 0.977 47 G CA 0.476 45.100 45.100 -0.792 0.000 0.659 47 G HN 0.388 nan 8.290 nan 0.000 0.533 48 L N 0.421 121.064 121.223 -0.967 0.000 2.287 48 L HA 0.553 4.900 4.340 0.013 0.000 0.280 48 L C 0.440 176.962 176.870 -0.579 0.000 1.055 48 L CA -0.856 53.633 54.840 -0.586 0.000 0.863 48 L CB 0.419 42.310 42.059 -0.280 0.000 1.245 48 L HN 0.027 nan 8.230 nan 0.000 0.432 49 F N -0.326 119.593 119.950 -0.051 0.000 2.639 49 F HA 0.214 4.749 4.527 0.012 0.000 0.302 49 F C 1.350 177.215 175.800 0.108 0.000 1.097 49 F CA -0.276 57.721 58.000 -0.005 0.000 1.294 49 F CB 0.270 39.206 39.000 -0.107 0.000 1.027 49 F HN 0.322 nan 8.300 nan 0.000 0.550 50 S N 0.111 115.906 115.700 0.157 0.000 2.632 50 S HA 0.604 5.081 4.470 0.013 0.000 0.271 50 S C 1.521 176.171 174.600 0.083 0.000 1.260 50 S CA 0.071 58.335 58.200 0.107 0.000 1.010 50 S CB 1.299 64.527 63.200 0.047 0.000 0.965 50 S HN 0.264 nan 8.310 nan 0.000 0.534 51 A N 3.439 126.287 122.820 0.047 0.000 1.978 51 A HA -0.081 4.246 4.320 0.013 0.000 0.220 51 A C 1.629 179.223 177.584 0.017 0.000 1.170 51 A CA 1.404 53.453 52.037 0.021 0.000 0.636 51 A CB -0.552 18.439 19.000 -0.015 0.000 0.810 51 A HN 0.853 nan 8.150 nan 0.000 0.448 52 N N 0.743 119.450 118.700 0.011 0.000 2.398 52 N HA 0.012 4.760 4.740 0.013 0.000 0.188 52 N C -0.786 174.728 175.510 0.007 0.000 1.122 52 N CA 0.216 53.268 53.050 0.004 0.000 0.866 52 N CB 0.103 38.587 38.487 -0.004 0.000 0.970 52 N HN 0.407 nan 8.380 nan 0.000 0.462 53 D N 0.923 121.332 120.400 0.015 0.000 2.302 53 D HA 0.105 4.753 4.640 0.013 0.000 0.248 53 D C 1.820 178.132 176.300 0.020 0.000 1.094 53 D CA -0.489 53.514 54.000 0.006 0.000 0.897 53 D CB 1.512 42.306 40.800 -0.009 0.000 1.200 53 D HN -0.166 nan 8.370 nan 0.000 0.429 54 I N 1.574 122.152 120.570 0.013 0.000 2.208 54 I HA -0.180 3.998 4.170 0.013 0.000 0.245 54 I C 2.331 178.477 176.117 0.049 0.000 1.097 54 I CA 1.166 62.481 61.300 0.025 0.000 1.363 54 I CB -1.552 36.458 38.000 0.016 0.000 1.051 54 I HN 0.461 nan 8.210 nan 0.000 0.413 55 G N 1.074 109.901 108.800 0.046 0.000 2.433 55 G HA2 -0.159 3.808 3.960 0.013 0.000 0.216 55 G HA3 -0.159 3.808 3.960 0.013 0.000 0.216 55 G C 1.853 176.836 174.900 0.138 0.000 1.186 55 G CA 1.113 46.262 45.100 0.081 0.000 0.779 55 G HN 0.286 nan 8.290 nan 0.000 0.543 56 V N 0.730 120.719 119.914 0.126 0.000 2.332 56 V HA -0.227 3.901 4.120 0.013 0.000 0.248 56 V C 3.004 179.186 176.094 0.146 0.000 1.055 56 V CA 1.980 64.381 62.300 0.168 0.000 1.038 56 V CB -0.501 31.416 31.823 0.156 0.000 0.651 56 V HN 0.356 nan 8.190 nan 0.000 0.450 57 Q N -0.194 119.665 119.800 0.097 0.000 2.096 57 Q HA -0.259 4.089 4.340 0.013 0.000 0.204 57 Q C 2.312 178.362 176.000 0.083 0.000 0.982 57 Q CA 1.805 57.652 55.803 0.072 0.000 0.850 57 Q CB -0.326 28.439 28.738 0.046 0.000 0.901 57 Q HN 0.719 nan 8.270 nan 0.000 0.422 58 Q N -0.665 119.197 119.800 0.103 0.000 2.119 58 Q HA -0.180 4.167 4.340 0.013 0.000 0.201 58 Q C 1.940 178.008 176.000 0.112 0.000 0.972 58 Q CA 1.165 57.031 55.803 0.104 0.000 0.847 58 Q CB -0.161 28.646 28.738 0.115 0.000 0.903 58 Q HN 0.450 nan 8.270 nan 0.000 0.433 59 H N 0.309 119.452 119.070 0.122 0.000 2.363 59 H HA 0.021 4.585 4.556 0.014 0.000 0.301 59 H C 1.868 177.288 175.328 0.154 0.000 1.074 59 H CA 1.467 57.612 56.048 0.163 0.000 1.354 59 H CB -0.066 29.822 29.762 0.210 0.000 1.397 59 H HN 0.274 nan 8.280 nan 0.000 0.516 60 A N 0.072 122.933 122.820 0.068 0.000 1.978 60 A HA -0.211 4.117 4.320 0.013 0.000 0.220 60 A C 2.134 179.751 177.584 0.055 0.000 1.170 60 A CA 2.004 54.082 52.037 0.069 0.000 0.636 60 A CB -0.593 18.457 19.000 0.083 0.000 0.810 60 A HN 0.594 nan 8.150 nan 0.000 0.448 61 D N -0.674 119.747 120.400 0.035 0.000 2.144 61 D HA -0.114 4.534 4.640 0.013 0.000 0.200 61 D C 1.932 178.249 176.300 0.028 0.000 0.978 61 D CA 1.493 55.522 54.000 0.049 0.000 0.833 61 D CB -0.062 40.764 40.800 0.043 0.000 0.961 61 D HN 0.490 nan 8.370 nan 0.000 0.470 62 K N -0.371 119.992 120.400 -0.062 0.000 2.031 62 K HA -0.045 4.282 4.320 0.013 0.000 0.205 62 K C 2.175 178.749 176.600 -0.044 0.000 1.049 62 K CA 0.972 57.206 56.287 -0.088 0.000 0.939 62 K CB -0.054 32.312 32.500 -0.224 0.000 0.717 62 K HN 0.030 nan 8.250 nan 0.000 0.438 63 V N 2.348 122.228 119.914 -0.056 0.000 2.343 63 V HA -0.290 3.838 4.120 0.013 0.000 0.247 63 V C 2.507 178.698 176.094 0.162 0.000 1.051 63 V CA 2.154 64.496 62.300 0.071 0.000 1.036 63 V CB -0.693 31.215 31.823 0.140 0.000 0.654 63 V HN 0.438 nan 8.190 nan 0.000 0.451 64 Q N 1.172 121.107 119.800 0.225 0.000 2.170 64 Q HA -0.227 4.120 4.340 0.013 0.000 0.203 64 Q C 2.083 178.277 176.000 0.323 0.000 0.976 64 Q CA 2.086 58.115 55.803 0.377 0.000 0.858 64 Q CB -0.664 28.313 28.738 0.399 0.000 0.907 64 Q HN 0.560 nan 8.270 nan 0.000 0.433 65 R N 0.161 120.781 120.500 0.200 0.000 2.092 65 R HA 0.025 4.373 4.340 0.013 0.000 0.231 65 R C 2.139 178.513 176.300 0.123 0.000 1.119 65 R CA 1.335 57.532 56.100 0.162 0.000 0.970 65 R CB -0.527 29.837 30.300 0.107 0.000 0.864 65 R HN 0.404 nan 8.270 nan 0.000 0.440 66 A N 0.793 123.667 122.820 0.090 0.000 1.898 66 A HA -0.098 4.230 4.320 0.013 0.000 0.216 66 A C 2.138 179.831 177.584 0.180 0.000 1.181 66 A CA 1.119 53.206 52.037 0.082 0.000 0.620 66 A CB -0.550 18.404 19.000 -0.076 0.000 0.819 66 A HN 0.335 nan 8.150 nan 0.000 0.442 67 L N -0.636 120.633 121.223 0.077 0.000 2.083 67 L HA -0.154 4.193 4.340 0.013 0.000 0.209 67 L C 2.807 179.467 176.870 -0.349 0.000 1.083 67 L CA 1.134 55.904 54.840 -0.118 0.000 0.752 67 L CB -0.816 41.079 42.059 -0.274 0.000 0.899 67 L HN 0.509 nan 8.230 nan 0.000 0.433 68 G N -0.452 108.202 108.800 -0.245 0.000 2.422 68 G HA2 -0.226 3.742 3.960 0.013 0.000 0.218 68 G HA3 -0.226 3.742 3.960 0.013 0.000 0.218 68 G C 1.411 176.249 174.900 -0.103 0.000 1.146 68 G CA 0.478 45.452 45.100 -0.209 0.000 0.769 68 G HN 0.414 nan 8.290 nan 0.000 0.547 69 E N 0.415 120.619 120.200 0.006 0.000 2.150 69 E HA 0.028 4.386 4.350 0.013 0.000 0.193 69 E C 2.832 179.411 176.600 -0.035 0.000 0.985 69 E CA 0.647 57.069 56.400 0.038 0.000 0.814 69 E CB -0.093 29.685 29.700 0.129 0.000 0.752 69 E HN 0.436 nan 8.360 nan 0.000 0.466 70 A N 1.089 123.854 122.820 -0.092 0.000 1.872 70 A HA -0.116 4.212 4.320 0.013 0.000 0.214 70 A C 2.147 179.626 177.584 -0.175 0.000 1.187 70 A CA 0.828 52.719 52.037 -0.242 0.000 0.614 70 A CB -0.463 18.325 19.000 -0.354 0.000 0.826 70 A HN 0.120 nan 8.150 nan 0.000 0.442 71 I N 0.077 120.510 120.570 -0.230 0.000 2.361 71 I HA -0.241 3.937 4.170 0.013 0.000 0.251 71 I C 1.587 177.589 176.117 -0.190 0.000 1.133 71 I CA 1.411 62.524 61.300 -0.312 0.000 1.413 71 I CB -0.443 37.179 38.000 -0.630 0.000 1.073 71 I HN 0.219 nan 8.210 nan 0.000 0.424 72 D N 0.179 120.498 120.400 -0.134 0.000 2.178 72 D HA -0.127 4.520 4.640 0.013 0.000 0.202 72 D C 0.692 176.955 176.300 -0.061 0.000 0.974 72 D CA 1.306 55.265 54.000 -0.067 0.000 0.841 72 D CB -0.065 40.719 40.800 -0.026 0.000 0.953 72 D HN 0.162 nan 8.370 nan 0.000 0.478 73 D N -0.588 119.763 120.400 -0.081 0.000 2.621 73 D HA 0.124 4.772 4.640 0.013 0.000 0.274 73 D C 0.931 177.167 176.300 -0.108 0.000 1.215 73 D CA -0.199 53.756 54.000 -0.076 0.000 0.810 73 D CB 0.016 40.782 40.800 -0.058 0.000 1.248 73 D HN -0.052 nan 8.370 nan 0.000 0.517 74 L N 0.966 122.127 121.223 -0.102 0.000 2.349 74 L HA -0.125 4.223 4.340 0.013 0.000 0.220 74 L C 1.819 178.621 176.870 -0.114 0.000 1.130 74 L CA 1.068 55.841 54.840 -0.112 0.000 0.791 74 L CB 0.047 42.062 42.059 -0.074 0.000 0.918 74 L HN 0.066 nan 8.230 nan 0.000 0.444 75 K N -0.343 120.002 120.400 -0.090 0.000 2.262 75 K HA -0.068 4.260 4.320 0.013 0.000 0.200 75 K C 1.693 178.240 176.600 -0.088 0.000 1.049 75 K CA 0.575 56.815 56.287 -0.078 0.000 0.979 75 K CB 0.142 32.610 32.500 -0.054 0.000 0.773 75 K HN 0.014 nan 8.250 nan 0.000 0.474 76 K N 1.039 121.380 120.400 -0.097 0.000 2.498 76 K HA 0.107 4.434 4.320 0.013 0.000 0.207 76 K C 0.819 177.334 176.600 -0.140 0.000 1.033 76 K CA 0.033 56.265 56.287 -0.091 0.000 1.138 76 K CB 0.516 32.982 32.500 -0.057 0.000 0.860 76 K HN -0.121 nan 8.250 nan 0.000 0.490 77 V N 1.063 120.838 119.914 -0.233 0.000 2.255 77 V HA -0.275 3.853 4.120 0.013 0.000 0.247 77 V C 2.240 178.119 176.094 -0.358 0.000 1.051 77 V CA 2.160 64.198 62.300 -0.436 0.000 1.018 77 V CB -0.420 31.053 31.823 -0.583 0.000 0.641 77 V HN 0.538 nan 8.190 nan 0.000 0.445 78 E N 0.083 120.148 120.200 -0.226 0.000 2.097 78 E HA -0.245 4.112 4.350 0.013 0.000 0.196 78 E C 2.147 178.732 176.600 -0.025 0.000 1.000 78 E CA 1.972 58.304 56.400 -0.113 0.000 0.804 78 E CB -0.161 29.486 29.700 -0.089 0.000 0.740 78 E HN 0.661 nan 8.360 nan 0.000 0.454 79 I N 0.656 121.207 120.570 -0.030 0.000 2.286 79 I HA -0.227 3.950 4.170 0.013 0.000 0.245 79 I C 2.001 178.148 176.117 0.051 0.000 1.104 79 I CA 1.164 62.469 61.300 0.009 0.000 1.397 79 I CB -0.423 37.574 38.000 -0.005 0.000 1.072 79 I HN 0.130 nan 8.210 nan 0.000 0.417 80 N N 0.418 119.151 118.700 0.055 0.000 2.309 80 N HA -0.120 4.627 4.740 0.013 0.000 0.182 80 N C 1.158 176.868 175.510 0.334 0.000 1.018 80 N CA 0.846 53.984 53.050 0.148 0.000 0.876 80 N CB 0.037 38.596 38.487 0.120 0.000 0.972 80 N HN 0.152 nan 8.380 nan 0.000 0.434 81 F N 1.704 121.624 119.950 -0.049 0.000 2.732 81 F HA 0.187 4.721 4.527 0.012 0.000 0.303 81 F C 1.921 177.708 175.800 -0.022 0.000 1.110 81 F CA -0.162 57.807 58.000 -0.052 0.000 1.355 81 F CB -0.434 38.499 39.000 -0.110 0.000 1.081 81 F HN 0.018 nan 8.300 nan 0.000 0.565 82 Q N 0.232 120.123 119.800 0.151 0.000 2.014 82 Q HA -0.273 4.075 4.340 0.013 0.000 0.207 82 Q C 1.808 177.851 176.000 0.071 0.000 0.993 82 Q CA 2.169 58.029 55.803 0.095 0.000 0.850 82 Q CB -0.342 28.438 28.738 0.069 0.000 0.916 82 Q HN 0.412 nan 8.270 nan 0.000 0.417 83 N N 0.103 118.833 118.700 0.049 0.000 2.043 83 N HA -0.183 4.564 4.740 0.013 0.000 0.193 83 N C 1.587 177.106 175.510 0.015 0.000 1.037 83 N CA 0.907 53.971 53.050 0.024 0.000 0.851 83 N CB -0.170 38.324 38.487 0.011 0.000 1.027 83 N HN 0.064 nan 8.380 nan 0.000 0.422 84 L N 0.352 121.564 121.223 -0.018 0.000 2.127 84 L HA -0.113 4.235 4.340 0.013 0.000 0.211 84 L C 2.242 179.212 176.870 0.166 0.000 1.089 84 L CA 1.449 56.282 54.840 -0.011 0.000 0.757 84 L CB -0.956 40.956 42.059 -0.246 0.000 0.899 84 L HN 0.129 nan 8.230 nan 0.000 0.434 85 S N -0.849 114.916 115.700 0.108 0.000 2.348 85 S HA -0.122 4.356 4.470 0.013 0.000 0.221 85 S C 2.086 176.795 174.600 0.182 0.000 1.033 85 S CA 1.253 59.571 58.200 0.196 0.000 1.010 85 S CB -0.805 62.499 63.200 0.173 0.000 0.891 85 S HN 0.597 nan 8.310 nan 0.000 0.442 86 G N 1.693 110.533 108.800 0.067 0.000 2.422 86 G HA2 -0.190 3.778 3.960 0.013 0.000 0.218 86 G HA3 -0.190 3.778 3.960 0.013 0.000 0.218 86 G C 1.578 176.441 174.900 -0.063 0.000 1.146 86 G CA 0.764 45.842 45.100 -0.037 0.000 0.769 86 G HN 0.421 nan 8.290 nan 0.000 0.547 87 K N 0.285 120.678 120.400 -0.011 0.000 2.063 87 K HA -0.144 4.183 4.320 0.013 0.000 0.208 87 K C 2.200 178.739 176.600 -0.101 0.000 1.048 87 K CA 1.524 57.770 56.287 -0.069 0.000 0.928 87 K CB -0.348 32.096 32.500 -0.094 0.000 0.713 87 K HN 0.460 nan 8.250 nan 0.000 0.442 88 H N -0.138 118.949 119.070 0.029 0.000 2.428 88 H HA -0.027 4.536 4.556 0.012 0.000 0.296 88 H C 2.187 177.500 175.328 -0.025 0.000 1.062 88 H CA 1.631 57.750 56.048 0.118 0.000 1.350 88 H CB 0.136 30.160 29.762 0.437 0.000 1.403 88 H HN 0.324 nan 8.280 nan 0.000 0.533 89 Q N 0.730 120.388 119.800 -0.236 0.000 2.079 89 Q HA -0.205 4.142 4.340 0.013 0.000 0.200 89 Q C 2.193 178.016 176.000 -0.295 0.000 0.974 89 Q CA 1.568 56.994 55.803 -0.628 0.000 0.840 89 Q CB 0.128 28.133 28.738 -1.223 0.000 0.898 89 Q HN 0.589 nan 8.270 nan 0.000 0.430 90 E N 0.258 120.330 120.200 -0.213 0.000 2.070 90 E HA -0.226 4.132 4.350 0.013 0.000 0.197 90 E C 1.885 178.426 176.600 -0.097 0.000 1.004 90 E CA 1.623 57.946 56.400 -0.128 0.000 0.805 90 E CB -0.212 29.432 29.700 -0.093 0.000 0.744 90 E HN 0.506 nan 8.360 nan 0.000 0.451 91 I N -0.398 120.113 120.570 -0.097 0.000 2.454 91 I HA -0.114 4.063 4.170 0.013 0.000 0.254 91 I C 1.622 177.699 176.117 -0.066 0.000 1.156 91 I CA 1.053 62.297 61.300 -0.093 0.000 1.433 91 I CB -0.124 37.797 38.000 -0.131 0.000 1.082 91 I HN 0.494 nan 8.210 nan 0.000 0.432 92 G N 1.076 109.848 108.800 -0.046 0.000 2.135 92 G HA2 -0.179 3.789 3.960 0.013 0.000 0.183 92 G HA3 -0.179 3.789 3.960 0.013 0.000 0.183 92 G C 0.185 175.102 174.900 0.028 0.000 1.004 92 G CA -0.007 45.082 45.100 -0.018 0.000 0.677 92 G HN 0.307 nan 8.290 nan 0.000 0.512 93 V N -0.053 119.907 119.914 0.077 0.000 2.498 93 V HA 0.658 4.786 4.120 0.013 0.000 0.279 93 V C 0.368 176.500 176.094 0.065 0.000 1.048 93 V CA -0.127 62.217 62.300 0.073 0.000 0.967 93 V CB 1.505 33.387 31.823 0.098 0.000 0.988 93 V HN 0.356 nan 8.190 nan 0.000 0.473 94 D N 4.305 124.684 120.400 -0.036 0.000 2.425 94 D HA 0.145 4.793 4.640 0.013 0.000 0.247 94 D C 1.596 177.687 176.300 -0.350 0.000 1.147 94 D CA 0.789 54.729 54.000 -0.099 0.000 0.879 94 D CB 1.675 42.429 40.800 -0.077 0.000 1.179 94 D HN 0.920 nan 8.370 nan 0.000 0.456 95 T N 0.929 115.240 114.554 -0.404 0.000 2.778 95 T HA -0.326 4.032 4.350 0.013 0.000 0.269 95 T C 1.631 176.091 174.700 -0.400 0.000 1.050 95 T CA 1.554 63.316 62.100 -0.563 0.000 1.137 95 T CB -0.352 68.247 68.868 -0.448 0.000 0.860 95 T HN 0.623 nan 8.240 nan 0.000 0.468 96 Q N 1.283 120.931 119.800 -0.254 0.000 2.291 96 Q HA -0.094 4.253 4.340 0.013 0.000 0.205 96 Q C 1.979 177.881 176.000 -0.163 0.000 0.970 96 Q CA 1.282 56.994 55.803 -0.152 0.000 0.876 96 Q CB -0.422 28.255 28.738 -0.102 0.000 0.935 96 Q HN 0.785 nan 8.270 nan 0.000 0.455 97 N N -0.671 117.868 118.700 -0.269 0.000 2.223 97 N HA -0.146 4.602 4.740 0.013 0.000 0.185 97 N C 1.120 176.541 175.510 -0.149 0.000 1.016 97 N CA 0.967 53.894 53.050 -0.205 0.000 0.863 97 N CB -0.094 38.267 38.487 -0.210 0.000 0.983 97 N HN 0.190 nan 8.380 nan 0.000 0.429 98 F N 1.527 121.452 119.950 -0.041 0.000 2.161 98 F HA -0.115 4.420 4.527 0.014 0.000 0.300 98 F C 2.093 177.865 175.800 -0.046 0.000 1.089 98 F CA 1.034 59.002 58.000 -0.054 0.000 1.282 98 F CB -0.438 38.502 39.000 -0.099 0.000 1.010 98 F HN -0.121 nan 8.300 nan 0.000 0.485 99 K N 0.338 120.798 120.400 0.101 0.000 2.097 99 K HA -0.045 4.283 4.320 0.013 0.000 0.205 99 K C 2.091 178.693 176.600 0.002 0.000 1.050 99 K CA 0.819 57.131 56.287 0.042 0.000 0.938 99 K CB -0.693 31.819 32.500 0.020 0.000 0.718 99 K HN 0.227 nan 8.250 nan 0.000 0.442 100 L N -0.046 121.134 121.223 -0.071 0.000 2.056 100 L HA -0.128 4.220 4.340 0.013 0.000 0.207 100 L C 2.123 178.989 176.870 -0.006 0.000 1.078 100 L CA 0.596 55.334 54.840 -0.170 0.000 0.749 100 L CB -0.460 41.326 42.059 -0.455 0.000 0.901 100 L HN 0.126 nan 8.230 nan 0.000 0.433 101 L N 0.418 121.658 121.223 0.028 0.000 2.093 101 L HA -0.023 4.324 4.340 0.013 0.000 0.208 101 L C 2.381 179.240 176.870 -0.017 0.000 1.085 101 L CA 1.865 56.742 54.840 0.061 0.000 0.755 101 L CB -1.037 41.105 42.059 0.138 0.000 0.904 101 L HN 0.124 nan 8.230 nan 0.000 0.435 102 G N -1.325 107.419 108.800 -0.093 0.000 2.422 102 G HA2 -0.358 3.609 3.960 0.013 0.000 0.218 102 G HA3 -0.358 3.609 3.960 0.013 0.000 0.218 102 G C 1.487 176.194 174.900 -0.323 0.000 1.146 102 G CA 0.898 45.730 45.100 -0.446 0.000 0.769 102 G HN 0.467 nan 8.290 nan 0.000 0.547 103 Q N 1.039 120.817 119.800 -0.036 0.000 2.046 103 Q HA -0.096 4.252 4.340 0.013 0.000 0.200 103 Q C 2.660 178.700 176.000 0.066 0.000 0.975 103 Q CA 2.492 58.346 55.803 0.085 0.000 0.836 103 Q CB -0.820 28.018 28.738 0.166 0.000 0.896 103 Q HN 0.483 nan 8.270 nan 0.000 0.428 104 T N -2.105 112.484 114.554 0.058 0.000 2.915 104 T HA -0.091 4.267 4.350 0.013 0.000 0.269 104 T C 1.624 176.296 174.700 -0.046 0.000 1.071 104 T CA 0.897 63.001 62.100 0.007 0.000 1.132 104 T CB -0.545 68.314 68.868 -0.015 0.000 0.878 104 T HN 0.249 nan 8.240 nan 0.000 0.479 105 F N 1.437 121.267 119.950 -0.201 0.000 2.163 105 F HA 0.299 4.833 4.527 0.012 0.000 0.297 105 F C 2.424 178.140 175.800 -0.139 0.000 1.094 105 F CA 0.969 58.844 58.000 -0.209 0.000 1.290 105 F CB -0.281 38.434 39.000 -0.475 0.000 1.017 105 F HN 0.061 nan 8.300 nan 0.000 0.483 106 M N -1.225 118.426 119.600 0.086 0.000 2.319 106 M HA -0.157 4.331 4.480 0.013 0.000 0.265 106 M C 1.957 178.242 176.300 -0.026 0.000 1.068 106 M CA 0.835 56.223 55.300 0.148 0.000 1.118 106 M CB -0.301 32.489 32.600 0.317 0.000 1.395 106 M HN -0.029 nan 8.290 nan 0.000 0.435 107 V N 0.112 120.011 119.914 -0.024 0.000 2.358 107 V HA -0.193 3.935 4.120 0.013 0.000 0.246 107 V C 2.277 178.299 176.094 -0.120 0.000 1.047 107 V CA 1.537 63.801 62.300 -0.060 0.000 1.035 107 V CB -0.562 31.240 31.823 -0.035 0.000 0.658 107 V HN 0.391 nan 8.190 nan 0.000 0.452 108 E N -0.172 119.940 120.200 -0.146 0.000 2.150 108 E HA -0.155 4.202 4.350 0.013 0.000 0.193 108 E C 2.125 178.627 176.600 -0.164 0.000 0.985 108 E CA 0.868 57.159 56.400 -0.183 0.000 0.814 108 E CB -0.235 29.286 29.700 -0.298 0.000 0.752 108 E HN 0.335 nan 8.360 nan 0.000 0.466 109 L N 0.722 121.843 121.223 -0.169 0.000 2.093 109 L HA -0.064 4.284 4.340 0.013 0.000 0.208 109 L C 2.295 178.937 176.870 -0.380 0.000 1.085 109 L CA 1.565 56.301 54.840 -0.173 0.000 0.755 109 L CB -1.182 40.754 42.059 -0.206 0.000 0.904 109 L HN 0.011 nan 8.230 nan 0.000 0.435 110 A N -0.986 121.489 122.820 -0.575 0.000 1.898 110 A HA -0.149 4.179 4.320 0.013 0.000 0.216 110 A C 2.298 179.829 177.584 -0.089 0.000 1.181 110 A CA 1.425 53.248 52.037 -0.357 0.000 0.620 110 A CB -0.673 18.237 19.000 -0.150 0.000 0.819 110 A HN 0.384 nan 8.150 nan 0.000 0.442 111 L N -1.490 119.679 121.223 -0.090 0.000 2.141 111 L HA -0.172 4.176 4.340 0.013 0.000 0.209 111 L C 2.697 179.532 176.870 -0.058 0.000 1.094 111 L CA 1.474 56.280 54.840 -0.056 0.000 0.763 111 L CB -0.573 41.447 42.059 -0.065 0.000 0.908 111 L HN 0.617 nan 8.230 nan 0.000 0.437 112 H N -0.626 118.328 119.070 -0.193 0.000 2.317 112 H HA -0.136 4.428 4.556 0.013 0.000 0.304 112 H C 1.780 176.913 175.328 -0.324 0.000 1.067 112 H CA 1.776 57.638 56.048 -0.310 0.000 1.352 112 H CB 0.220 29.700 29.762 -0.469 0.000 1.398 112 H HN 0.251 nan 8.280 nan 0.000 0.510 113 Y N 0.909 121.223 120.300 0.023 0.000 2.500 113 Y HA 0.044 4.601 4.550 0.012 0.000 0.270 113 Y C 1.463 177.404 175.900 0.068 0.000 1.134 113 Y CA -0.139 57.994 58.100 0.055 0.000 1.293 113 Y CB 0.269 38.861 38.460 0.220 0.000 1.063 113 Y HN 0.020 nan 8.280 nan 0.000 0.534 114 K N -0.114 120.384 120.400 0.163 0.000 1.721 114 K HA -0.366 3.962 4.320 0.013 0.000 0.121 114 K C 1.295 178.012 176.600 0.196 0.000 1.152 114 K CA 1.857 58.224 56.287 0.134 0.000 0.360 114 K CB -1.301 31.234 32.500 0.059 0.000 0.626 114 K HN 0.101 nan 8.250 nan 0.000 0.878 115 K N 1.413 121.895 120.400 0.137 0.000 2.360 115 K HA -0.069 4.258 4.320 0.013 0.000 0.201 115 K C 1.907 178.592 176.600 0.142 0.000 1.046 115 K CA 1.967 58.328 56.287 0.123 0.000 0.940 115 K CB -0.485 32.062 32.500 0.079 0.000 0.748 115 K HN 0.709 nan 8.250 nan 0.000 0.465 116 T N -2.502 112.168 114.554 0.192 0.000 3.113 116 T HA 0.012 4.370 4.350 0.013 0.000 0.256 116 T C 0.473 175.302 174.700 0.216 0.000 1.131 116 T CA -0.161 62.046 62.100 0.178 0.000 1.074 116 T CB -0.252 68.733 68.868 0.194 0.000 0.944 116 T HN 0.015 nan 8.240 nan 0.000 0.516 117 F N 3.880 123.895 119.950 0.109 0.000 2.573 117 F HA 0.463 4.997 4.527 0.011 0.000 0.349 117 F C 0.574 176.408 175.800 0.057 0.000 1.213 117 F CA -2.025 56.033 58.000 0.097 0.000 1.300 117 F CB -0.365 38.730 39.000 0.160 0.000 1.661 117 F HN -0.024 nan 8.300 nan 0.000 0.616 118 R N 3.327 123.741 120.500 -0.144 0.000 2.541 118 R HA 0.248 4.595 4.340 0.013 0.000 0.263 118 R C -1.391 174.767 176.300 -0.237 0.000 1.112 118 R CA -1.525 54.492 56.100 -0.138 0.000 1.170 118 R CB -0.331 29.919 30.300 -0.085 0.000 1.167 118 R HN 0.152 nan 8.270 nan 0.000 0.582 119 P HA -0.255 nan 4.420 nan 0.000 0.218 119 P C 0.705 177.900 177.300 -0.175 0.000 1.154 119 P CA 1.564 64.593 63.100 -0.118 0.000 0.872 119 P CB 0.177 31.828 31.700 -0.081 0.000 0.790 120 K N -0.498 119.792 120.400 -0.183 0.000 2.057 120 K HA -0.155 4.173 4.320 0.013 0.000 0.207 120 K C 1.961 178.380 176.600 -0.302 0.000 1.049 120 K CA 1.484 57.654 56.287 -0.196 0.000 0.931 120 K CB -0.507 31.894 32.500 -0.166 0.000 0.714 120 K HN 0.181 nan 8.250 nan 0.000 0.440 121 E N -0.309 119.612 120.200 -0.465 0.000 2.072 121 E HA -0.137 4.221 4.350 0.013 0.000 0.191 121 E C 1.930 178.240 176.600 -0.482 0.000 0.985 121 E CA 1.031 56.974 56.400 -0.761 0.000 0.801 121 E CB -0.335 28.902 29.700 -0.772 0.000 0.750 121 E HN 0.460 nan 8.360 nan 0.000 0.452 122 H N -0.471 118.111 119.070 -0.813 0.000 2.352 122 H HA -0.102 4.461 4.556 0.012 0.000 0.299 122 H C 1.863 177.156 175.328 -0.058 0.000 1.097 122 H CA 1.071 56.764 56.048 -0.591 0.000 1.311 122 H CB 0.133 29.557 29.762 -0.563 0.000 1.377 122 H HN 0.232 nan 8.280 nan 0.000 0.504 123 A N 0.866 123.642 122.820 -0.075 0.000 1.930 123 A HA -0.074 4.254 4.320 0.013 0.000 0.217 123 A C 2.549 180.209 177.584 0.128 0.000 1.175 123 A CA 1.307 53.332 52.037 -0.020 0.000 0.627 123 A CB -0.884 18.067 19.000 -0.082 0.000 0.815 123 A HN 0.606 nan 8.150 nan 0.000 0.443 124 A N -0.123 122.750 122.820 0.088 0.000 1.898 124 A HA 0.213 4.540 4.320 0.013 0.000 0.216 124 A C 2.494 180.266 177.584 0.314 0.000 1.181 124 A CA 1.913 54.051 52.037 0.168 0.000 0.620 124 A CB -0.954 18.130 19.000 0.139 0.000 0.819 124 A HN 0.972 nan 8.150 nan 0.000 0.442 125 A N -1.354 121.739 122.820 0.454 0.000 1.873 125 A HA -0.108 4.219 4.320 0.013 0.000 0.215 125 A C 2.156 180.131 177.584 0.652 0.000 1.186 125 A CA 1.651 54.063 52.037 0.625 0.000 0.616 125 A CB -0.915 18.612 19.000 0.879 0.000 0.823 125 A HN 0.740 nan 8.150 nan 0.000 0.442 126 Y N 0.541 121.110 120.300 0.448 0.000 2.165 126 Y HA -0.230 4.327 4.550 0.013 0.000 0.286 126 Y C 2.329 178.363 175.900 0.224 0.000 1.155 126 Y CA 2.407 60.708 58.100 0.334 0.000 1.164 126 Y CB -0.234 38.319 38.460 0.154 0.000 0.978 126 Y HN 0.285 nan 8.280 nan 0.000 0.513 127 K N -0.801 119.714 120.400 0.193 0.000 2.097 127 K HA -0.198 4.130 4.320 0.013 0.000 0.206 127 K C 2.032 178.615 176.600 -0.028 0.000 1.049 127 K CA 1.467 57.779 56.287 0.042 0.000 0.933 127 K CB -0.503 32.067 32.500 0.116 0.000 0.717 127 K HN 0.397 nan 8.250 nan 0.000 0.442 128 F N 0.300 120.180 119.950 -0.117 0.000 2.113 128 F HA -0.111 4.425 4.527 0.014 0.000 0.297 128 F C 1.437 176.991 175.800 -0.410 0.000 1.103 128 F CA 1.328 59.149 58.000 -0.297 0.000 1.248 128 F CB -0.335 38.426 39.000 -0.399 0.000 0.999 128 F HN -0.074 nan 8.300 nan 0.000 0.475 129 F N 0.503 120.248 119.950 -0.342 0.000 2.365 129 F HA 0.004 4.540 4.527 0.015 0.000 0.300 129 F C 2.597 178.141 175.800 -0.425 0.000 1.090 129 F CA 1.237 58.967 58.000 -0.451 0.000 1.408 129 F CB -0.684 38.209 39.000 -0.177 0.000 1.060 129 F HN -0.078 nan 8.300 nan 0.000 0.534 130 R N 0.388 120.702 120.500 -0.310 0.000 2.119 130 R HA -0.074 4.274 4.340 0.013 0.000 0.222 130 R C 2.210 178.344 176.300 -0.277 0.000 1.088 130 R CA 0.777 56.679 56.100 -0.331 0.000 0.984 130 R CB -0.313 29.718 30.300 -0.449 0.000 0.884 130 R HN 0.390 nan 8.270 nan 0.000 0.447 131 L N 0.161 121.184 121.223 -0.333 0.000 2.109 131 L HA -0.083 4.265 4.340 0.013 0.000 0.207 131 L C 1.855 178.480 176.870 -0.409 0.000 1.086 131 L CA 0.946 55.588 54.840 -0.330 0.000 0.760 131 L CB -0.036 41.830 42.059 -0.321 0.000 0.910 131 L HN 0.025 nan 8.230 nan 0.000 0.437 132 V N 0.272 119.849 119.914 -0.562 0.000 2.358 132 V HA -0.247 3.881 4.120 0.013 0.000 0.246 132 V C 2.823 178.726 176.094 -0.319 0.000 1.047 132 V CA 1.620 63.608 62.300 -0.520 0.000 1.035 132 V CB -0.872 30.546 31.823 -0.675 0.000 0.658 132 V HN 0.592 nan 8.190 nan 0.000 0.452 133 A N -0.444 122.230 122.820 -0.242 0.000 1.902 133 A HA -0.259 4.069 4.320 0.013 0.000 0.217 133 A C 2.160 179.653 177.584 -0.152 0.000 1.181 133 A CA 1.977 53.929 52.037 -0.141 0.000 0.623 133 A CB -0.468 18.513 19.000 -0.032 0.000 0.818 133 A HN 0.629 nan 8.150 nan 0.000 0.443 134 E N -0.388 119.716 120.200 -0.160 0.000 2.077 134 E HA -0.109 4.249 4.350 0.013 0.000 0.193 134 E C 2.300 178.823 176.600 -0.128 0.000 0.989 134 E CA 0.955 57.279 56.400 -0.126 0.000 0.800 134 E CB -0.279 29.345 29.700 -0.128 0.000 0.746 134 E HN 0.620 nan 8.360 nan 0.000 0.452 135 A N 0.857 123.575 122.820 -0.170 0.000 1.969 135 A HA -0.116 4.211 4.320 0.013 0.000 0.218 135 A C 2.095 179.648 177.584 -0.052 0.000 1.169 135 A CA 0.935 52.902 52.037 -0.118 0.000 0.635 135 A CB -0.389 18.475 19.000 -0.227 0.000 0.810 135 A HN 0.135 nan 8.150 nan 0.000 0.445 136 L N -0.792 120.304 121.223 -0.212 0.000 2.341 136 L HA -0.020 4.328 4.340 0.013 0.000 0.214 136 L C 2.235 178.992 176.870 -0.188 0.000 1.115 136 L CA 0.993 55.573 54.840 -0.433 0.000 0.820 136 L CB 0.006 41.218 42.059 -1.412 0.000 0.944 136 L HN 0.287 nan 8.230 nan 0.000 0.452 137 S N -1.078 114.555 115.700 -0.113 0.000 2.492 137 S HA -0.057 4.420 4.470 0.013 0.000 0.218 137 S C 2.109 176.718 174.600 0.016 0.000 1.016 137 S CA 0.710 58.848 58.200 -0.104 0.000 0.916 137 S CB 0.238 63.377 63.200 -0.102 0.000 0.791 137 S HN 0.527 nan 8.310 nan 0.000 0.513 138 S N 3.100 118.821 115.700 0.035 0.000 2.359 138 S HA -0.156 4.322 4.470 0.013 0.000 0.224 138 S C 1.337 176.011 174.600 0.124 0.000 1.035 138 S CA 1.278 59.513 58.200 0.058 0.000 1.018 138 S CB -0.725 62.488 63.200 0.022 0.000 0.876 138 S HN 0.611 nan 8.310 nan 0.000 0.448 139 N N -0.331 118.473 118.700 0.173 0.000 2.362 139 N HA 0.047 4.794 4.740 0.013 0.000 0.204 139 N C -1.059 174.583 175.510 0.220 0.000 1.166 139 N CA -0.283 52.870 53.050 0.172 0.000 0.831 139 N CB -0.004 38.559 38.487 0.126 0.000 1.008 139 N HN 0.338 nan 8.380 nan 0.000 0.472 140 Y N 1.485 121.810 120.300 0.041 0.000 2.465 140 Y HA 0.031 4.588 4.550 0.012 0.000 0.331 140 Y C 0.964 176.876 175.900 0.021 0.000 1.102 140 Y CA -0.440 57.657 58.100 -0.006 0.000 1.358 140 Y CB -0.023 38.445 38.460 0.013 0.000 1.213 140 Y HN 0.276 nan 8.280 nan 0.000 0.525 141 H N 0.000 119.123 119.070 0.088 0.000 2.539 141 H HA 0.000 4.564 4.556 0.013 0.000 0.296 141 H CA 0.000 56.084 56.048 0.060 0.000 1.023 141 H CB 0.000 29.772 29.762 0.016 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496