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 1hbh_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH 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 0.000 175.974 176.094 -0.199 0.000 1.182 1 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 1 V CB 0.000 31.781 31.823 -0.071 0.000 1.184 2 E N 1.372 121.431 120.200 -0.235 0.000 3.722 2 E HA 0.513 4.854 4.350 -0.014 0.000 0.276 2 E C -1.248 175.030 176.600 -0.537 0.000 0.942 2 E CA 0.143 56.254 56.400 -0.482 0.000 1.088 2 E CB 0.483 29.967 29.700 -0.361 0.000 2.828 2 E HN 0.608 nan 8.360 nan 0.000 0.539 3 W N 1.401 122.720 121.300 0.031 0.000 2.475 3 W HA 0.457 5.109 4.660 -0.014 0.000 0.317 3 W C -0.315 176.219 176.519 0.026 0.000 1.046 3 W CA -0.895 56.471 57.345 0.036 0.000 1.215 3 W CB 1.433 30.919 29.460 0.045 0.000 1.335 3 W HN 0.145 nan 8.180 nan 0.000 0.471 4 T N -1.762 112.974 114.554 0.304 0.000 2.918 4 T HA 0.156 4.498 4.350 -0.014 0.000 0.283 4 T C 0.701 175.499 174.700 0.164 0.000 1.001 4 T CA -0.488 61.717 62.100 0.174 0.000 1.041 4 T CB 1.495 70.437 68.868 0.123 0.000 1.028 4 T HN 0.350 nan 8.240 nan 0.000 0.511 5 D N 0.210 120.672 120.400 0.103 0.000 2.123 5 D HA -0.104 4.528 4.640 -0.014 0.000 0.196 5 D C 1.891 178.224 176.300 0.054 0.000 0.992 5 D CA 1.251 55.292 54.000 0.068 0.000 0.833 5 D CB -0.119 40.709 40.800 0.048 0.000 0.954 5 D HN 0.718 nan 8.370 nan 0.000 0.455 6 K N 0.768 121.205 120.400 0.061 0.000 2.032 6 K HA -0.185 4.127 4.320 -0.014 0.000 0.209 6 K C 1.811 178.445 176.600 0.058 0.000 1.048 6 K CA 1.298 57.615 56.287 0.050 0.000 0.927 6 K CB 0.049 32.577 32.500 0.047 0.000 0.712 6 K HN 0.153 nan 8.250 nan 0.000 0.441 7 E N 0.016 120.279 120.200 0.106 0.000 2.077 7 E HA -0.178 4.164 4.350 -0.014 0.000 0.193 7 E C 2.226 178.825 176.600 -0.000 0.000 0.989 7 E CA 1.057 57.535 56.400 0.130 0.000 0.800 7 E CB -0.042 29.861 29.700 0.338 0.000 0.746 7 E HN 0.247 nan 8.360 nan 0.000 0.452 8 R N 0.363 120.850 120.500 -0.022 0.000 2.096 8 R HA -0.107 4.225 4.340 -0.014 0.000 0.235 8 R C 2.577 178.817 176.300 -0.100 0.000 1.127 8 R CA 1.344 57.361 56.100 -0.138 0.000 0.968 8 R CB -0.213 30.039 30.300 -0.079 0.000 0.861 8 R HN 0.029 nan 8.270 nan 0.000 0.440 9 S N 0.375 116.052 115.700 -0.037 0.000 2.357 9 S HA -0.027 4.434 4.470 -0.014 0.000 0.221 9 S C 1.899 176.493 174.600 -0.011 0.000 1.031 9 S CA 0.770 58.959 58.200 -0.019 0.000 0.982 9 S CB -0.045 63.156 63.200 0.001 0.000 0.853 9 S HN 0.196 nan 8.310 nan 0.000 0.458 10 I N 1.937 122.507 120.570 -0.000 0.000 2.163 10 I HA -0.177 3.984 4.170 -0.014 0.000 0.243 10 I C 2.127 178.257 176.117 0.022 0.000 1.085 10 I CA 0.994 62.304 61.300 0.017 0.000 1.347 10 I CB -0.404 37.615 38.000 0.032 0.000 1.044 10 I HN 0.342 nan 8.210 nan 0.000 0.408 11 I N 0.177 120.729 120.570 -0.029 0.000 2.179 11 I HA -0.265 3.897 4.170 -0.014 0.000 0.242 11 I C 2.804 178.931 176.117 0.016 0.000 1.088 11 I CA 1.503 62.775 61.300 -0.048 0.000 1.357 11 I CB -1.353 36.441 38.000 -0.343 0.000 1.051 11 I HN 0.243 nan 8.210 nan 0.000 0.409 12 S N 0.636 116.305 115.700 -0.052 0.000 2.370 12 S HA -0.249 4.213 4.470 -0.014 0.000 0.226 12 S C 1.854 176.464 174.600 0.018 0.000 1.033 12 S CA 2.026 60.212 58.200 -0.024 0.000 1.011 12 S CB -0.263 62.903 63.200 -0.057 0.000 0.852 12 S HN 0.468 nan 8.310 nan 0.000 0.457 13 D N 0.877 121.289 120.400 0.020 0.000 2.077 13 D HA -0.083 4.548 4.640 -0.014 0.000 0.193 13 D C 1.920 178.262 176.300 0.071 0.000 0.989 13 D CA 1.673 55.702 54.000 0.048 0.000 0.831 13 D CB -0.622 40.221 40.800 0.073 0.000 0.979 13 D HN 0.501 nan 8.370 nan 0.000 0.449 14 I N -0.363 120.230 120.570 0.038 0.000 2.087 14 I HA -0.331 3.831 4.170 -0.014 0.000 0.240 14 I C 2.393 178.400 176.117 -0.184 0.000 1.054 14 I CA 1.266 62.514 61.300 -0.087 0.000 1.311 14 I CB -0.425 37.468 38.000 -0.177 0.000 1.024 14 I HN 0.005 nan 8.210 nan 0.000 0.402 15 F N 0.921 120.829 119.950 -0.069 0.000 2.202 15 F HA -0.246 4.272 4.527 -0.014 0.000 0.301 15 F C 2.848 178.601 175.800 -0.078 0.000 1.082 15 F CA 1.722 59.677 58.000 -0.076 0.000 1.313 15 F CB -0.630 38.338 39.000 -0.053 0.000 1.024 15 F HN 0.178 nan 8.300 nan 0.000 0.495 16 S N -1.826 113.871 115.700 -0.005 0.000 2.522 16 S HA -0.128 4.333 4.470 -0.014 0.000 0.227 16 S C 1.031 175.470 174.600 -0.268 0.000 0.986 16 S CA 0.858 58.981 58.200 -0.127 0.000 0.929 16 S CB -0.818 62.266 63.200 -0.194 0.000 0.769 16 S HN 0.539 nan 8.310 nan 0.000 0.529 17 H N -0.281 118.760 119.070 -0.048 0.000 2.594 17 H HA 0.471 5.018 4.556 -0.014 0.000 0.279 17 H C 0.121 175.356 175.328 -0.155 0.000 1.042 17 H CA -0.425 55.575 56.048 -0.080 0.000 1.177 17 H CB 0.173 29.881 29.762 -0.089 0.000 1.524 17 H HN 0.327 nan 8.280 nan 0.000 0.537 18 M N 1.989 121.488 119.600 -0.168 0.000 2.238 18 M HA 0.023 4.495 4.480 -0.014 0.000 0.350 18 M C -0.493 175.627 176.300 -0.301 0.000 1.321 18 M CA -0.055 54.995 55.300 -0.416 0.000 1.097 18 M CB 0.445 32.539 32.600 -0.843 0.000 1.713 18 M HN -0.014 nan 8.290 nan 0.000 0.455 19 D N 4.020 124.262 120.400 -0.264 0.000 2.493 19 D HA 0.137 4.768 4.640 -0.014 0.000 0.235 19 D C -0.023 176.206 176.300 -0.118 0.000 1.117 19 D CA -0.015 53.925 54.000 -0.100 0.000 0.930 19 D CB -0.064 40.699 40.800 -0.063 0.000 1.010 19 D HN 0.640 nan 8.370 nan 0.000 0.514 20 Y N 1.219 121.481 120.300 -0.063 0.000 2.207 20 Y HA -0.156 4.386 4.550 -0.014 0.000 0.287 20 Y C 1.845 177.717 175.900 -0.047 0.000 1.156 20 Y CA 1.048 59.082 58.100 -0.109 0.000 1.182 20 Y CB -0.129 38.174 38.460 -0.261 0.000 0.979 20 Y HN 0.333 nan 8.280 nan 0.000 0.521 21 D N -0.502 119.990 120.400 0.153 0.000 2.221 21 D HA -0.155 4.477 4.640 -0.014 0.000 0.204 21 D C 1.659 177.985 176.300 0.042 0.000 0.982 21 D CA 1.598 55.656 54.000 0.095 0.000 0.857 21 D CB -0.193 40.659 40.800 0.087 0.000 0.934 21 D HN 0.405 nan 8.370 nan 0.000 0.475 22 D N -0.823 119.584 120.400 0.011 0.000 2.255 22 D HA -0.035 4.597 4.640 -0.014 0.000 0.224 22 D C 1.959 178.235 176.300 -0.040 0.000 0.997 22 D CA 0.263 54.249 54.000 -0.023 0.000 0.906 22 D CB 0.104 40.878 40.800 -0.044 0.000 1.047 22 D HN -0.136 nan 8.370 nan 0.000 0.458 23 I N 1.370 121.895 120.570 -0.075 0.000 2.208 23 I HA -0.083 4.079 4.170 -0.014 0.000 0.245 23 I C 2.491 178.585 176.117 -0.039 0.000 1.097 23 I CA 1.391 62.636 61.300 -0.091 0.000 1.363 23 I CB -1.928 35.971 38.000 -0.168 0.000 1.051 23 I HN 0.178 nan 8.210 nan 0.000 0.413 24 G N 2.610 111.406 108.800 -0.006 0.000 2.721 24 G HA2 -0.254 3.698 3.960 -0.014 0.000 0.218 24 G HA3 -0.254 3.698 3.960 -0.014 0.000 0.218 24 G C -0.454 174.467 174.900 0.034 0.000 1.265 24 G CA 1.207 46.332 45.100 0.040 0.000 0.796 24 G HN 0.299 nan 8.290 nan 0.000 0.620 25 P HA 0.011 nan 4.420 nan 0.000 0.217 25 P C 1.790 179.088 177.300 -0.003 0.000 1.150 25 P CA 1.463 64.576 63.100 0.020 0.000 0.832 25 P CB -0.020 31.691 31.700 0.017 0.000 0.787 26 K N -0.491 119.900 120.400 -0.015 0.000 2.057 26 K HA -0.084 4.228 4.320 -0.014 0.000 0.207 26 K C 2.140 178.723 176.600 -0.029 0.000 1.049 26 K CA 1.540 57.808 56.287 -0.032 0.000 0.931 26 K CB -0.626 31.846 32.500 -0.048 0.000 0.714 26 K HN 0.027 nan 8.250 nan 0.000 0.440 27 A N 1.175 123.986 122.820 -0.014 0.000 1.873 27 A HA -0.149 4.163 4.320 -0.014 0.000 0.215 27 A C 2.072 179.664 177.584 0.013 0.000 1.186 27 A CA 1.143 53.182 52.037 0.005 0.000 0.616 27 A CB -0.527 18.490 19.000 0.028 0.000 0.823 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N 0.673 121.905 121.223 0.016 0.000 2.056 28 L HA -0.117 4.215 4.340 -0.014 0.000 0.207 28 L C 2.802 179.642 176.870 -0.050 0.000 1.078 28 L CA 2.671 57.513 54.840 0.002 0.000 0.749 28 L CB -0.577 41.493 42.059 0.019 0.000 0.901 28 L HN 0.515 nan 8.230 nan 0.000 0.433 29 S N -0.762 114.909 115.700 -0.047 0.000 2.368 29 S HA -0.260 4.202 4.470 -0.014 0.000 0.224 29 S C 2.282 176.835 174.600 -0.077 0.000 1.029 29 S CA 1.127 59.286 58.200 -0.068 0.000 0.988 29 S CB -0.659 62.511 63.200 -0.050 0.000 0.838 29 S HN 0.536 nan 8.310 nan 0.000 0.462 30 R N 0.039 120.500 120.500 -0.066 0.000 2.120 30 R HA -0.069 4.262 4.340 -0.014 0.000 0.234 30 R C 2.713 178.947 176.300 -0.110 0.000 1.123 30 R CA 1.428 57.476 56.100 -0.086 0.000 0.975 30 R CB -0.959 29.298 30.300 -0.071 0.000 0.866 30 R HN 0.620 nan 8.270 nan 0.000 0.446 31 C N 0.328 119.591 119.300 -0.061 0.000 2.440 31 C HA 0.034 4.486 4.460 -0.014 0.000 0.278 31 C C 2.360 177.287 174.990 -0.106 0.000 1.295 31 C CA 0.479 59.481 59.018 -0.027 0.000 1.738 31 C CB -0.925 26.848 27.740 0.055 0.000 1.987 31 C HN 0.561 nan 8.230 nan 0.000 0.492 32 L N 0.158 121.313 121.223 -0.114 0.000 2.291 32 L HA -0.010 4.322 4.340 -0.014 0.000 0.214 32 L C 2.247 179.032 176.870 -0.141 0.000 1.120 32 L CA 1.086 55.851 54.840 -0.125 0.000 0.799 32 L CB -0.424 41.559 42.059 -0.127 0.000 0.925 32 L HN 0.394 nan 8.230 nan 0.000 0.446 33 I N -1.353 119.122 120.570 -0.158 0.000 2.429 33 I HA -0.129 4.033 4.170 -0.014 0.000 0.247 33 I C 2.265 178.246 176.117 -0.227 0.000 1.099 33 I CA 0.466 61.673 61.300 -0.156 0.000 1.422 33 I CB 0.043 37.965 38.000 -0.130 0.000 1.112 33 I HN -0.082 nan 8.210 nan 0.000 0.430 34 V N -0.203 119.501 119.914 -0.350 0.000 2.453 34 V HA -0.188 3.924 4.120 -0.014 0.000 0.247 34 V C 0.113 175.708 176.094 -0.832 0.000 1.048 34 V CA 1.379 63.320 62.300 -0.599 0.000 1.049 34 V CB -0.685 30.658 31.823 -0.800 0.000 0.672 34 V HN 0.339 nan 8.190 nan 0.000 0.457 35 Y N -0.583 119.426 120.300 -0.485 0.000 2.662 35 Y HA 0.421 4.960 4.550 -0.019 0.000 0.358 35 Y C -2.051 173.174 175.900 -1.125 0.000 1.041 35 Y CA -3.077 54.277 58.100 -1.244 0.000 1.184 35 Y CB 0.422 38.172 38.460 -1.184 0.000 1.114 35 Y HN 0.129 nan 8.280 nan 0.000 0.650 36 P HA -0.148 nan 4.420 nan 0.000 0.225 36 P C 1.063 178.369 177.300 0.010 0.000 1.148 36 P CA 1.322 64.333 63.100 -0.148 0.000 0.779 36 P CB -0.091 31.618 31.700 0.015 0.000 0.780 37 W N 0.364 121.728 121.300 0.108 0.000 2.465 37 W HA -0.062 4.601 4.660 0.004 0.000 0.268 37 W C 1.609 178.188 176.519 0.099 0.000 1.242 37 W CA 1.343 58.734 57.345 0.076 0.000 1.248 37 W CB -2.492 27.003 29.460 0.058 0.000 1.118 37 W HN -0.057 nan 8.180 nan 0.000 0.587 38 T N -1.416 113.094 114.554 -0.072 0.000 3.098 38 T HA -0.116 4.226 4.350 -0.014 0.000 0.266 38 T C 1.436 176.290 174.700 0.256 0.000 1.145 38 T CA 1.240 63.408 62.100 0.114 0.000 1.092 38 T CB -0.443 68.451 68.868 0.043 0.000 0.908 38 T HN 0.434 nan 8.240 nan 0.000 0.526 39 Q N 0.189 120.086 119.800 0.162 0.000 2.488 39 Q HA 0.144 4.476 4.340 -0.014 0.000 0.211 39 Q C 2.373 178.449 176.000 0.127 0.000 0.967 39 Q CA 0.143 56.075 55.803 0.215 0.000 0.926 39 Q CB -0.189 28.616 28.738 0.112 0.000 0.992 39 Q HN 0.535 nan 8.270 nan 0.000 0.506 40 R N 0.421 120.922 120.500 0.001 0.000 2.133 40 R HA -0.192 4.140 4.340 -0.014 0.000 0.247 40 R C 0.772 176.742 176.300 -0.550 0.000 1.151 40 R CA 1.344 57.285 56.100 -0.265 0.000 0.971 40 R CB 0.015 30.085 30.300 -0.383 0.000 0.866 40 R HN 0.447 nan 8.270 nan 0.000 0.447 41 H N -1.856 117.031 119.070 -0.305 0.000 2.537 41 H HA 0.068 4.615 4.556 -0.015 0.000 0.295 41 H C -0.314 174.323 175.328 -1.152 0.000 1.054 41 H CA 0.237 55.879 56.048 -0.678 0.000 1.156 41 H CB 0.294 29.530 29.762 -0.877 0.000 1.468 41 H HN 0.159 nan 8.280 nan 0.000 0.551 42 F N 0.486 120.265 119.950 -0.284 0.000 2.815 42 F HA 0.151 4.669 4.527 -0.016 0.000 0.335 42 F C 0.529 176.202 175.800 -0.211 0.000 1.179 42 F CA -0.613 57.041 58.000 -0.576 0.000 1.204 42 F CB 0.416 38.991 39.000 -0.708 0.000 1.050 42 F HN -0.175 nan 8.300 nan 0.000 0.510 43 S N 0.407 116.111 115.700 0.008 0.000 2.488 43 S HA 0.494 4.956 4.470 -0.014 0.000 0.278 43 S C 1.195 175.901 174.600 0.176 0.000 1.259 43 S CA 0.408 58.660 58.200 0.087 0.000 1.061 43 S CB 0.852 64.073 63.200 0.035 0.000 0.910 43 S HN 0.774 nan 8.310 nan 0.000 0.491 44 G N 1.973 110.911 108.800 0.230 0.000 2.391 44 G HA2 -0.233 3.719 3.960 -0.014 0.000 0.204 44 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.204 44 G C 0.485 175.598 174.900 0.354 0.000 1.012 44 G CA -0.368 44.887 45.100 0.259 0.000 0.651 44 G HN 0.574 nan 8.290 nan 0.000 0.494 45 F N 2.494 122.510 119.950 0.111 0.000 2.494 45 F HA 0.380 4.900 4.527 -0.012 0.000 0.298 45 F C 2.067 177.909 175.800 0.071 0.000 1.106 45 F CA 2.096 60.158 58.000 0.103 0.000 1.452 45 F CB -0.231 38.855 39.000 0.143 0.000 1.085 45 F HN 1.112 nan 8.300 nan 0.000 0.569 46 G N -0.070 108.869 108.800 0.232 0.000 2.396 46 G HA2 -0.149 3.803 3.960 -0.014 0.000 0.254 46 G HA3 -0.149 3.803 3.960 -0.014 0.000 0.254 46 G C -0.981 174.015 174.900 0.160 0.000 1.248 46 G CA -0.610 44.578 45.100 0.148 0.000 1.033 46 G HN 0.411 nan 8.290 nan 0.000 0.502 47 N N 0.194 118.978 118.700 0.139 0.000 2.479 47 N HA 0.626 5.358 4.740 -0.014 0.000 0.285 47 N C 0.419 175.964 175.510 0.058 0.000 1.075 47 N CA -0.743 52.414 53.050 0.179 0.000 0.967 47 N CB 1.460 40.152 38.487 0.342 0.000 1.137 47 N HN 0.684 nan 8.380 nan 0.000 0.472 48 L N 0.987 122.253 121.223 0.071 0.000 3.358 48 L HA 0.184 4.515 4.340 -0.014 0.000 0.301 48 L C 0.023 176.897 176.870 0.006 0.000 1.276 48 L CA -0.350 54.492 54.840 0.004 0.000 1.028 48 L CB -0.226 41.874 42.059 0.068 0.000 1.421 48 L HN 0.641 nan 8.230 nan 0.000 0.604 49 Y N -0.136 120.180 120.300 0.027 0.000 2.546 49 Y HA 0.223 4.764 4.550 -0.015 0.000 0.287 49 Y C 0.560 176.468 175.900 0.013 0.000 1.158 49 Y CA -0.580 57.533 58.100 0.022 0.000 1.307 49 Y CB -0.501 37.973 38.460 0.023 0.000 1.036 49 Y HN 0.413 nan 8.280 nan 0.000 0.532 50 N N -1.463 117.003 118.700 -0.390 0.000 2.525 50 N HA 0.549 5.281 4.740 -0.014 0.000 0.270 50 N C 0.557 175.952 175.510 -0.192 0.000 1.321 50 N CA -0.452 52.463 53.050 -0.225 0.000 0.797 50 N CB 1.307 39.654 38.487 -0.234 0.000 1.529 50 N HN -0.022 nan 8.380 nan 0.000 0.491 51 A N 0.248 122.998 122.820 -0.117 0.000 1.917 51 A HA -0.211 4.101 4.320 -0.014 0.000 0.219 51 A C 1.763 179.285 177.584 -0.104 0.000 1.182 51 A CA 1.553 53.532 52.037 -0.097 0.000 0.633 51 A CB -0.765 18.192 19.000 -0.071 0.000 0.819 51 A HN 0.764 nan 8.150 nan 0.000 0.448 52 E N -0.454 119.678 120.200 -0.114 0.000 2.112 52 E HA 0.026 4.368 4.350 -0.014 0.000 0.190 52 E C 2.346 178.877 176.600 -0.115 0.000 0.979 52 E CA 1.058 57.399 56.400 -0.097 0.000 0.814 52 E CB -0.630 29.025 29.700 -0.076 0.000 0.762 52 E HN 0.559 nan 8.360 nan 0.000 0.460 53 A N 1.083 123.793 122.820 -0.184 0.000 1.902 53 A HA -0.151 4.160 4.320 -0.014 0.000 0.217 53 A C 2.317 179.832 177.584 -0.115 0.000 1.181 53 A CA 1.120 53.046 52.037 -0.184 0.000 0.623 53 A CB -0.597 18.191 19.000 -0.353 0.000 0.818 53 A HN 0.184 nan 8.150 nan 0.000 0.443 54 I N -0.489 120.012 120.570 -0.115 0.000 2.163 54 I HA -0.236 3.926 4.170 -0.014 0.000 0.240 54 I C 2.331 178.413 176.117 -0.057 0.000 1.081 54 I CA 1.241 62.495 61.300 -0.076 0.000 1.353 54 I CB -0.355 37.595 38.000 -0.084 0.000 1.054 54 I HN 0.294 nan 8.210 nan 0.000 0.407 55 I N 0.887 121.418 120.570 -0.064 0.000 2.118 55 I HA -0.285 3.877 4.170 -0.014 0.000 0.241 55 I C 2.493 178.588 176.117 -0.037 0.000 1.070 55 I CA 1.933 63.203 61.300 -0.050 0.000 1.327 55 I CB -0.854 37.115 38.000 -0.052 0.000 1.034 55 I HN 0.305 nan 8.210 nan 0.000 0.405 56 G N 0.276 109.052 108.800 -0.041 0.000 2.598 56 G HA2 -0.168 3.784 3.960 -0.014 0.000 0.215 56 G HA3 -0.168 3.784 3.960 -0.014 0.000 0.215 56 G C 0.736 175.624 174.900 -0.021 0.000 1.131 56 G CA -0.096 44.986 45.100 -0.030 0.000 0.785 56 G HN 0.270 nan 8.290 nan 0.000 0.539 57 N N 0.970 119.660 118.700 -0.017 0.000 2.468 57 N HA 0.254 4.986 4.740 -0.014 0.000 0.265 57 N C 1.335 176.844 175.510 -0.002 0.000 1.199 57 N CA 0.410 53.460 53.050 -0.000 0.000 0.928 57 N CB 1.454 39.957 38.487 0.026 0.000 1.059 57 N HN 0.021 nan 8.380 nan 0.000 0.467 58 A N 4.515 127.326 122.820 -0.016 0.000 2.067 58 A HA -0.061 4.251 4.320 -0.014 0.000 0.217 58 A C 1.773 179.326 177.584 -0.052 0.000 1.156 58 A CA 0.642 52.664 52.037 -0.024 0.000 0.683 58 A CB -0.070 18.913 19.000 -0.027 0.000 0.808 58 A HN 0.746 nan 8.150 nan 0.000 0.455 59 N N 0.329 118.965 118.700 -0.107 0.000 2.171 59 N HA -0.100 4.632 4.740 -0.014 0.000 0.184 59 N C 1.776 177.227 175.510 -0.098 0.000 1.021 59 N CA 1.548 54.414 53.050 -0.306 0.000 0.854 59 N CB -0.373 37.723 38.487 -0.651 0.000 0.994 59 N HN 0.253 nan 8.380 nan 0.000 0.426 60 V N 2.153 122.127 119.914 0.100 0.000 2.295 60 V HA -0.226 3.886 4.120 -0.014 0.000 0.246 60 V C 2.572 178.739 176.094 0.121 0.000 1.049 60 V CA 1.892 64.295 62.300 0.172 0.000 1.024 60 V CB -1.028 30.831 31.823 0.061 0.000 0.648 60 V HN 0.270 nan 8.190 nan 0.000 0.447 61 A N 0.101 122.959 122.820 0.063 0.000 1.873 61 A HA -0.221 4.090 4.320 -0.014 0.000 0.218 61 A C 2.414 180.047 177.584 0.082 0.000 1.193 61 A CA 2.582 54.651 52.037 0.054 0.000 0.629 61 A CB -0.947 18.070 19.000 0.027 0.000 0.826 61 A HN 0.616 nan 8.150 nan 0.000 0.447 62 A N -1.629 121.239 122.820 0.081 0.000 1.930 62 A HA -0.133 4.179 4.320 -0.014 0.000 0.217 62 A C 2.007 179.691 177.584 0.167 0.000 1.175 62 A CA 1.982 54.076 52.037 0.096 0.000 0.627 62 A CB -0.760 18.269 19.000 0.048 0.000 0.815 62 A HN 0.761 nan 8.150 nan 0.000 0.443 63 H N -0.575 118.579 119.070 0.141 0.000 2.529 63 H HA 0.116 4.663 4.556 -0.014 0.000 0.277 63 H C 1.979 177.426 175.328 0.198 0.000 0.999 63 H CA 1.147 57.337 56.048 0.238 0.000 1.256 63 H CB -0.223 29.806 29.762 0.445 0.000 1.402 63 H HN 0.350 nan 8.280 nan 0.000 0.566 64 G N 0.013 108.903 108.800 0.149 0.000 2.421 64 G HA2 -0.129 3.823 3.960 -0.014 0.000 0.217 64 G HA3 -0.129 3.823 3.960 -0.014 0.000 0.217 64 G C 1.580 176.526 174.900 0.078 0.000 1.143 64 G CA 0.754 45.906 45.100 0.087 0.000 0.784 64 G HN 0.440 nan 8.290 nan 0.000 0.541 65 I N 0.000 120.632 120.570 0.103 0.000 2.353 65 I HA -0.017 4.145 4.170 -0.014 0.000 0.248 65 I C 2.637 178.863 176.117 0.182 0.000 1.119 65 I CA 0.742 62.130 61.300 0.146 0.000 1.417 65 I CB -0.110 37.994 38.000 0.173 0.000 1.078 65 I HN 0.046 nan 8.210 nan 0.000 0.421 66 K N 0.929 121.394 120.400 0.109 0.000 1.978 66 K HA -0.181 4.131 4.320 -0.014 0.000 0.214 66 K C 2.149 178.787 176.600 0.064 0.000 1.049 66 K CA 1.862 58.193 56.287 0.074 0.000 0.939 66 K CB -0.196 32.296 32.500 -0.014 0.000 0.721 66 K HN 0.064 nan 8.250 nan 0.000 0.441 67 V N 1.508 121.388 119.914 -0.056 0.000 2.332 67 V HA -0.260 3.852 4.120 -0.014 0.000 0.248 67 V C 2.270 178.442 176.094 0.130 0.000 1.055 67 V CA 1.664 63.977 62.300 0.021 0.000 1.038 67 V CB -0.400 31.410 31.823 -0.021 0.000 0.651 67 V HN 0.337 nan 8.190 nan 0.000 0.450 68 L N -0.731 120.582 121.223 0.150 0.000 2.046 68 L HA -0.163 4.169 4.340 -0.014 0.000 0.208 68 L C 2.515 179.580 176.870 0.326 0.000 1.077 68 L CA 1.932 56.916 54.840 0.239 0.000 0.747 68 L CB -0.780 41.400 42.059 0.201 0.000 0.896 68 L HN 0.361 nan 8.230 nan 0.000 0.432 69 H N -0.591 118.636 119.070 0.262 0.000 2.489 69 H HA -0.027 4.521 4.556 -0.014 0.000 0.293 69 H C 2.050 177.459 175.328 0.135 0.000 1.066 69 H CA 0.989 57.099 56.048 0.104 0.000 1.305 69 H CB -0.409 29.286 29.762 -0.111 0.000 1.386 69 H HN 0.526 nan 8.280 nan 0.000 0.551 70 G N 0.704 109.660 108.800 0.261 0.000 2.485 70 G HA2 -0.190 3.762 3.960 -0.014 0.000 0.221 70 G HA3 -0.190 3.762 3.960 -0.014 0.000 0.221 70 G C 1.667 176.741 174.900 0.289 0.000 1.115 70 G CA 0.459 45.697 45.100 0.229 0.000 0.751 70 G HN 0.346 nan 8.290 nan 0.000 0.567 71 L N 0.168 121.570 121.223 0.298 0.000 2.509 71 L HA 0.150 4.482 4.340 -0.014 0.000 0.222 71 L C 1.824 178.782 176.870 0.147 0.000 1.123 71 L CA 0.003 55.027 54.840 0.306 0.000 0.856 71 L CB -0.088 42.213 42.059 0.403 0.000 0.985 71 L HN -0.041 nan 8.230 nan 0.000 0.456 72 D N 1.439 121.910 120.400 0.118 0.000 2.123 72 D HA -0.211 4.421 4.640 -0.014 0.000 0.196 72 D C 2.233 178.517 176.300 -0.027 0.000 0.992 72 D CA 1.434 55.434 54.000 0.001 0.000 0.833 72 D CB -0.132 40.729 40.800 0.101 0.000 0.954 72 D HN 0.430 nan 8.370 nan 0.000 0.455 73 R N 0.626 121.130 120.500 0.007 0.000 2.096 73 R HA -0.038 4.293 4.340 -0.014 0.000 0.235 73 R C 2.279 178.575 176.300 -0.006 0.000 1.127 73 R CA 1.704 57.765 56.100 -0.064 0.000 0.968 73 R CB -0.975 29.210 30.300 -0.192 0.000 0.861 73 R HN 0.155 nan 8.270 nan 0.000 0.440 74 G N 0.975 109.889 108.800 0.190 0.000 2.422 74 G HA2 -0.137 3.814 3.960 -0.014 0.000 0.218 74 G HA3 -0.137 3.814 3.960 -0.014 0.000 0.218 74 G C 1.471 176.511 174.900 0.233 0.000 1.140 74 G CA 0.641 45.963 45.100 0.369 0.000 0.775 74 G HN 0.180 nan 8.290 nan 0.000 0.545 75 V N 0.777 120.697 119.914 0.009 0.000 2.358 75 V HA -0.124 3.988 4.120 -0.014 0.000 0.246 75 V C 2.596 178.587 176.094 -0.172 0.000 1.047 75 V CA 2.023 64.148 62.300 -0.292 0.000 1.035 75 V CB -0.301 31.148 31.823 -0.624 0.000 0.658 75 V HN 0.370 nan 8.190 nan 0.000 0.452 76 K N 0.254 120.591 120.400 -0.105 0.000 2.486 76 K HA 0.048 4.360 4.320 -0.014 0.000 0.194 76 K C 0.536 177.112 176.600 -0.041 0.000 1.033 76 K CA 0.461 56.705 56.287 -0.072 0.000 1.004 76 K CB 0.003 32.469 32.500 -0.058 0.000 0.798 76 K HN 0.400 nan 8.250 nan 0.000 0.495 77 N N 0.586 119.278 118.700 -0.012 0.000 2.610 77 N HA 0.173 4.905 4.740 -0.014 0.000 0.307 77 N C 0.359 175.917 175.510 0.081 0.000 1.813 77 N CA -0.006 53.058 53.050 0.023 0.000 0.901 77 N CB 0.665 39.160 38.487 0.014 0.000 1.354 77 N HN 0.085 nan 8.380 nan 0.000 0.491 78 M N -0.170 119.455 119.600 0.041 0.000 2.260 78 M HA -0.140 4.331 4.480 -0.014 0.000 0.261 78 M C 0.550 177.043 176.300 0.321 0.000 1.066 78 M CA 1.630 56.983 55.300 0.088 0.000 1.082 78 M CB 0.059 32.484 32.600 -0.293 0.000 1.388 78 M HN 0.087 nan 8.290 nan 0.000 0.419 79 D N -0.861 119.678 120.400 0.231 0.000 2.350 79 D HA 0.007 4.639 4.640 -0.014 0.000 0.213 79 D C 0.348 176.745 176.300 0.161 0.000 1.031 79 D CA 0.500 54.642 54.000 0.236 0.000 0.861 79 D CB -0.058 40.842 40.800 0.166 0.000 0.926 79 D HN 0.238 nan 8.370 nan 0.000 0.520 80 N N 0.626 119.411 118.700 0.141 0.000 2.642 80 N HA 0.191 4.923 4.740 -0.014 0.000 0.308 80 N C 0.911 176.491 175.510 0.116 0.000 1.914 80 N CA -0.136 52.974 53.050 0.100 0.000 0.893 80 N CB 0.182 38.704 38.487 0.058 0.000 1.322 80 N HN -0.025 nan 8.380 nan 0.000 0.490 81 I N 0.027 120.699 120.570 0.171 0.000 2.202 81 I HA -0.179 3.983 4.170 -0.014 0.000 0.242 81 I C 2.283 178.536 176.117 0.227 0.000 1.091 81 I CA 1.243 62.685 61.300 0.238 0.000 1.368 81 I CB -0.058 38.072 38.000 0.216 0.000 1.058 81 I HN 0.280 nan 8.210 nan 0.000 0.410 82 A N 0.688 123.585 122.820 0.128 0.000 1.877 82 A HA -0.188 4.124 4.320 -0.014 0.000 0.216 82 A C 2.537 180.174 177.584 0.088 0.000 1.186 82 A CA 2.017 54.112 52.037 0.097 0.000 0.620 82 A CB -1.020 18.012 19.000 0.053 0.000 0.822 82 A HN 0.426 nan 8.150 nan 0.000 0.443 83 A N -1.085 121.771 122.820 0.061 0.000 1.902 83 A HA -0.091 4.221 4.320 -0.014 0.000 0.217 83 A C 2.305 179.890 177.584 0.002 0.000 1.181 83 A CA 2.323 54.379 52.037 0.031 0.000 0.623 83 A CB -1.351 17.662 19.000 0.020 0.000 0.818 83 A HN 0.436 nan 8.150 nan 0.000 0.443 84 T N -1.338 113.204 114.554 -0.020 0.000 2.720 84 T HA -0.166 4.175 4.350 -0.014 0.000 0.268 84 T C 1.572 176.099 174.700 -0.288 0.000 1.037 84 T CA 1.899 63.897 62.100 -0.169 0.000 1.144 84 T CB -0.404 68.302 68.868 -0.271 0.000 0.864 84 T HN 0.574 nan 8.240 nan 0.000 0.444 85 Y N 0.823 121.108 120.300 -0.026 0.000 2.523 85 Y HA 0.391 4.933 4.550 -0.012 0.000 0.279 85 Y C 2.415 178.296 175.900 -0.032 0.000 1.139 85 Y CA -0.306 57.768 58.100 -0.043 0.000 1.296 85 Y CB -0.651 37.758 38.460 -0.084 0.000 1.045 85 Y HN 0.170 nan 8.280 nan 0.000 0.538 86 A N 0.685 123.556 122.820 0.085 0.000 1.915 86 A HA -0.338 3.974 4.320 -0.014 0.000 0.220 86 A C 1.773 179.381 177.584 0.039 0.000 1.198 86 A CA 2.632 54.701 52.037 0.054 0.000 0.647 86 A CB -0.945 18.077 19.000 0.036 0.000 0.825 86 A HN 0.463 nan 8.150 nan 0.000 0.456 87 D N -0.796 119.616 120.400 0.021 0.000 2.092 87 D HA -0.140 4.492 4.640 -0.014 0.000 0.193 87 D C 1.723 178.050 176.300 0.044 0.000 0.994 87 D CA 1.346 55.354 54.000 0.014 0.000 0.828 87 D CB -0.303 40.491 40.800 -0.009 0.000 0.963 87 D HN 0.316 nan 8.370 nan 0.000 0.450 88 L N 0.146 121.421 121.223 0.086 0.000 2.141 88 L HA -0.072 4.259 4.340 -0.014 0.000 0.209 88 L C 2.150 179.171 176.870 0.251 0.000 1.094 88 L CA 1.253 56.206 54.840 0.188 0.000 0.763 88 L CB -0.607 41.588 42.059 0.226 0.000 0.908 88 L HN -0.053 nan 8.230 nan 0.000 0.437 89 S N -1.783 113.996 115.700 0.132 0.000 2.355 89 S HA -0.183 4.278 4.470 -0.014 0.000 0.222 89 S C 1.922 176.520 174.600 -0.003 0.000 1.031 89 S CA 1.858 60.114 58.200 0.094 0.000 0.993 89 S CB -0.244 62.996 63.200 0.067 0.000 0.859 89 S HN 0.590 nan 8.310 nan 0.000 0.453 90 T N 2.783 117.324 114.554 -0.023 0.000 2.746 90 T HA -0.061 4.281 4.350 -0.014 0.000 0.267 90 T C 1.711 176.352 174.700 -0.098 0.000 1.039 90 T CA 1.366 63.413 62.100 -0.088 0.000 1.142 90 T CB -0.540 68.304 68.868 -0.041 0.000 0.866 90 T HN 0.302 nan 8.240 nan 0.000 0.444 91 L N 0.897 122.098 121.223 -0.037 0.000 1.990 91 L HA -0.180 4.152 4.340 -0.014 0.000 0.213 91 L C 2.218 179.004 176.870 -0.140 0.000 1.072 91 L CA 2.045 56.831 54.840 -0.090 0.000 0.755 91 L CB -0.736 41.278 42.059 -0.076 0.000 0.889 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 H N -1.864 117.193 119.070 -0.021 0.000 2.389 92 H HA -0.079 4.469 4.556 -0.014 0.000 0.299 92 H C 2.487 177.782 175.328 -0.055 0.000 1.081 92 H CA 1.482 57.572 56.048 0.070 0.000 1.345 92 H CB -0.165 29.831 29.762 0.391 0.000 1.393 92 H HN 0.443 nan 8.280 nan 0.000 0.520 93 S N -0.024 115.514 115.700 -0.270 0.000 2.348 93 S HA -0.112 4.349 4.470 -0.014 0.000 0.219 93 S C 1.845 176.230 174.600 -0.358 0.000 1.033 93 S CA 1.243 59.042 58.200 -0.669 0.000 0.974 93 S CB 0.094 62.468 63.200 -1.376 0.000 0.868 93 S HN 0.481 nan 8.310 nan 0.000 0.459 94 E N 0.089 120.098 120.200 -0.318 0.000 2.166 94 E HA 0.083 4.424 4.350 -0.014 0.000 0.192 94 E C 2.218 178.552 176.600 -0.443 0.000 0.967 94 E CA 0.527 56.756 56.400 -0.285 0.000 0.840 94 E CB 0.178 29.795 29.700 -0.138 0.000 0.795 94 E HN 0.467 nan 8.360 nan 0.000 0.470 95 K N 0.384 120.558 120.400 -0.377 0.000 2.141 95 K HA 0.117 4.428 4.320 -0.014 0.000 0.202 95 K C 2.057 178.413 176.600 -0.408 0.000 1.045 95 K CA 0.543 56.638 56.287 -0.320 0.000 0.971 95 K CB 0.206 32.611 32.500 -0.159 0.000 0.795 95 K HN 0.068 nan 8.250 nan 0.000 0.459 96 L N 0.192 121.209 121.223 -0.343 0.000 2.375 96 L HA 0.101 4.432 4.340 -0.014 0.000 0.215 96 L C 0.038 176.869 176.870 -0.064 0.000 1.108 96 L CA 0.202 54.934 54.840 -0.181 0.000 0.830 96 L CB -0.637 41.303 42.059 -0.198 0.000 0.959 96 L HN 0.311 nan 8.230 nan 0.000 0.457 97 H N -1.099 118.003 119.070 0.054 0.000 2.862 97 H HA -0.102 4.445 4.556 -0.014 0.000 0.290 97 H C -0.150 175.272 175.328 0.158 0.000 1.211 97 H CA 0.233 56.353 56.048 0.121 0.000 1.140 97 H CB -2.148 27.688 29.762 0.123 0.000 1.341 97 H HN 0.111 nan 8.280 nan 0.000 0.392 98 V N 1.599 121.572 119.914 0.099 0.000 2.455 98 V HA 0.014 4.126 4.120 -0.014 0.000 0.273 98 V C 1.160 177.210 176.094 -0.073 0.000 1.045 98 V CA -0.398 61.810 62.300 -0.153 0.000 0.976 98 V CB 1.592 33.281 31.823 -0.223 0.000 0.993 98 V HN 0.250 nan 8.190 nan 0.000 0.475 99 D N 8.635 128.996 120.400 -0.065 0.000 2.451 99 D HA 0.041 4.673 4.640 -0.014 0.000 0.254 99 D C -1.117 174.873 176.300 -0.517 0.000 1.204 99 D CA -1.670 52.225 54.000 -0.175 0.000 0.896 99 D CB 1.639 42.417 40.800 -0.037 0.000 1.136 99 D HN 0.280 nan 8.370 nan 0.000 0.499 100 P HA -0.141 nan 4.420 nan 0.000 0.223 100 P C 0.788 177.757 177.300 -0.552 0.000 1.144 100 P CA 0.761 63.299 63.100 -0.937 0.000 0.783 100 P CB 0.328 31.617 31.700 -0.684 0.000 0.771 101 D N -0.121 120.079 120.400 -0.333 0.000 2.224 101 D HA -0.112 4.519 4.640 -0.014 0.000 0.205 101 D C 1.695 177.913 176.300 -0.136 0.000 0.965 101 D CA 0.910 54.809 54.000 -0.168 0.000 0.852 101 D CB -0.555 40.184 40.800 -0.102 0.000 0.947 101 D HN 0.151 nan 8.370 nan 0.000 0.494 102 N N -1.031 117.545 118.700 -0.208 0.000 2.289 102 N HA -0.128 4.603 4.740 -0.014 0.000 0.184 102 N C 1.021 176.485 175.510 -0.076 0.000 1.016 102 N CA 0.431 53.404 53.050 -0.130 0.000 0.872 102 N CB -0.074 38.344 38.487 -0.116 0.000 0.973 102 N HN 0.172 nan 8.380 nan 0.000 0.433 103 F N 1.788 121.704 119.950 -0.057 0.000 2.134 103 F HA -0.103 4.417 4.527 -0.011 0.000 0.299 103 F C 2.421 178.175 175.800 -0.077 0.000 1.097 103 F CA 0.878 58.827 58.000 -0.085 0.000 1.264 103 F CB -0.674 38.241 39.000 -0.141 0.000 1.001 103 F HN -0.047 nan 8.300 nan 0.000 0.479 104 K N 0.823 121.273 120.400 0.082 0.000 2.025 104 K HA -0.129 4.183 4.320 -0.014 0.000 0.207 104 K C 2.091 178.679 176.600 -0.019 0.000 1.049 104 K CA 1.163 57.458 56.287 0.013 0.000 0.933 104 K CB -0.359 32.130 32.500 -0.019 0.000 0.714 104 K HN 0.261 nan 8.250 nan 0.000 0.438 105 L N 1.070 122.240 121.223 -0.088 0.000 2.083 105 L HA -0.200 4.132 4.340 -0.014 0.000 0.209 105 L C 2.568 179.455 176.870 0.029 0.000 1.083 105 L CA 0.539 55.265 54.840 -0.190 0.000 0.752 105 L CB -0.496 41.269 42.059 -0.491 0.000 0.899 105 L HN 0.235 nan 8.230 nan 0.000 0.433 106 L N -0.714 120.554 121.223 0.074 0.000 2.141 106 L HA -0.119 4.213 4.340 -0.014 0.000 0.209 106 L C 2.555 179.495 176.870 0.117 0.000 1.094 106 L CA 1.550 56.462 54.840 0.120 0.000 0.763 106 L CB -0.386 41.760 42.059 0.146 0.000 0.908 106 L HN 0.054 nan 8.230 nan 0.000 0.437 107 S N -0.120 115.637 115.700 0.095 0.000 2.359 107 S HA -0.189 4.273 4.470 -0.014 0.000 0.224 107 S C 1.566 176.244 174.600 0.131 0.000 1.035 107 S CA 1.453 59.707 58.200 0.090 0.000 1.018 107 S CB -0.482 62.740 63.200 0.036 0.000 0.876 107 S HN 0.554 nan 8.310 nan 0.000 0.448 108 D N 0.939 121.411 120.400 0.121 0.000 2.123 108 D HA -0.077 4.555 4.640 -0.014 0.000 0.196 108 D C 2.094 178.483 176.300 0.150 0.000 0.992 108 D CA 0.947 55.035 54.000 0.148 0.000 0.833 108 D CB -0.569 40.321 40.800 0.151 0.000 0.954 108 D HN 0.381 nan 8.370 nan 0.000 0.455 109 C N 0.594 119.984 119.300 0.151 0.000 2.425 109 C HA -0.041 4.411 4.460 -0.014 0.000 0.277 109 C C 2.882 177.915 174.990 0.072 0.000 1.280 109 C CA -0.094 58.983 59.018 0.098 0.000 1.744 109 C CB -0.983 26.814 27.740 0.094 0.000 1.989 109 C HN 0.331 nan 8.230 nan 0.000 0.491 110 I N 1.015 121.654 120.570 0.115 0.000 2.226 110 I HA -0.207 3.955 4.170 -0.014 0.000 0.245 110 I C 2.547 178.736 176.117 0.120 0.000 1.100 110 I CA 1.728 63.106 61.300 0.131 0.000 1.374 110 I CB -0.904 37.232 38.000 0.226 0.000 1.057 110 I HN 0.316 nan 8.210 nan 0.000 0.413 111 T N 1.274 115.962 114.554 0.222 0.000 2.746 111 T HA -0.102 4.240 4.350 -0.014 0.000 0.267 111 T C 1.969 176.616 174.700 -0.087 0.000 1.039 111 T CA 1.152 63.368 62.100 0.195 0.000 1.142 111 T CB -0.080 68.993 68.868 0.342 0.000 0.866 111 T HN 0.158 nan 8.240 nan 0.000 0.444 112 I N 0.730 121.279 120.570 -0.035 0.000 2.286 112 I HA -0.068 4.094 4.170 -0.014 0.000 0.245 112 I C 2.505 178.523 176.117 -0.165 0.000 1.104 112 I CA 0.989 62.239 61.300 -0.083 0.000 1.397 112 I CB -1.088 36.901 38.000 -0.018 0.000 1.072 112 I HN 0.135 nan 8.210 nan 0.000 0.417 113 V N 0.898 120.725 119.914 -0.144 0.000 2.283 113 V HA -0.232 3.880 4.120 -0.014 0.000 0.243 113 V C 2.521 178.453 176.094 -0.270 0.000 1.039 113 V CA 1.300 63.501 62.300 -0.166 0.000 1.016 113 V CB -0.560 31.198 31.823 -0.109 0.000 0.650 113 V HN 0.310 nan 8.190 nan 0.000 0.449 114 L N 0.861 121.869 121.223 -0.359 0.000 2.187 114 L HA -0.111 4.220 4.340 -0.014 0.000 0.213 114 L C 2.315 178.765 176.870 -0.700 0.000 1.100 114 L CA 2.300 56.825 54.840 -0.524 0.000 0.765 114 L CB -0.797 40.854 42.059 -0.680 0.000 0.904 114 L HN 0.233 nan 8.230 nan 0.000 0.437 115 A N -0.599 121.707 122.820 -0.856 0.000 1.898 115 A HA 0.016 4.327 4.320 -0.014 0.000 0.216 115 A C 2.421 179.775 177.584 -0.383 0.000 1.181 115 A CA 1.379 52.856 52.037 -0.932 0.000 0.620 115 A CB -1.002 17.567 19.000 -0.719 0.000 0.819 115 A HN 0.535 nan 8.150 nan 0.000 0.442 116 A N -0.489 122.162 122.820 -0.280 0.000 2.014 116 A HA -0.058 4.254 4.320 -0.014 0.000 0.218 116 A C 2.029 179.519 177.584 -0.156 0.000 1.163 116 A CA 2.002 53.941 52.037 -0.165 0.000 0.652 116 A CB -0.287 18.636 19.000 -0.129 0.000 0.808 116 A HN 0.497 nan 8.150 nan 0.000 0.449 117 K N -0.843 119.431 120.400 -0.210 0.000 2.137 117 K HA 0.168 4.480 4.320 -0.014 0.000 0.202 117 K C 1.776 178.284 176.600 -0.154 0.000 1.052 117 K CA 1.209 57.391 56.287 -0.175 0.000 0.961 117 K CB -0.176 32.200 32.500 -0.206 0.000 0.741 117 K HN 0.419 nan 8.250 nan 0.000 0.452 118 M N -0.322 119.168 119.600 -0.184 0.000 2.501 118 M HA 0.175 4.647 4.480 -0.014 0.000 0.261 118 M C 1.254 177.542 176.300 -0.021 0.000 1.129 118 M CA 0.581 55.822 55.300 -0.098 0.000 1.126 118 M CB 0.171 32.728 32.600 -0.072 0.000 1.359 118 M HN 0.406 nan 8.290 nan 0.000 0.471 119 G N 0.733 109.517 108.800 -0.028 0.000 2.629 119 G HA2 -0.432 3.520 3.960 -0.014 0.000 0.313 119 G HA3 -0.432 3.520 3.960 -0.014 0.000 0.313 119 G C 0.528 175.493 174.900 0.109 0.000 1.217 119 G CA 1.103 46.225 45.100 0.036 0.000 0.994 119 G HN 0.508 nan 8.290 nan 0.000 0.549 120 H N 1.420 120.501 119.070 0.019 0.000 2.422 120 H HA 0.202 4.750 4.556 -0.014 0.000 0.298 120 H C 2.862 178.209 175.328 0.031 0.000 1.098 120 H CA 2.825 58.888 56.048 0.024 0.000 1.315 120 H CB -0.523 29.240 29.762 0.002 0.000 1.382 120 H HN 0.789 nan 8.280 nan 0.000 0.523 121 A N -0.421 122.426 122.820 0.046 0.000 2.119 121 A HA -0.077 4.234 4.320 -0.014 0.000 0.217 121 A C 1.038 178.628 177.584 0.010 0.000 1.153 121 A CA 0.228 52.266 52.037 0.002 0.000 0.692 121 A CB -0.749 18.255 19.000 0.006 0.000 0.799 121 A HN 0.404 nan 8.150 nan 0.000 0.458 122 F N 2.936 122.811 119.950 -0.125 0.000 2.666 122 F HA 0.209 4.727 4.527 -0.015 0.000 0.362 122 F C 1.327 177.057 175.800 -0.116 0.000 1.190 122 F CA -0.206 57.721 58.000 -0.120 0.000 1.328 122 F CB -0.800 38.129 39.000 -0.117 0.000 1.682 122 F HN 0.183 nan 8.300 nan 0.000 0.623 123 T N -0.878 113.514 114.554 -0.269 0.000 2.701 123 T HA 0.305 4.647 4.350 -0.014 0.000 0.303 123 T C 1.613 176.110 174.700 -0.339 0.000 1.030 123 T CA -0.174 61.765 62.100 -0.268 0.000 1.010 123 T CB 1.121 69.870 68.868 -0.199 0.000 1.007 123 T HN 0.391 nan 8.240 nan 0.000 0.532 124 A N -0.090 122.603 122.820 -0.213 0.000 1.940 124 A HA -0.094 4.218 4.320 -0.014 0.000 0.219 124 A C 2.364 179.848 177.584 -0.166 0.000 1.176 124 A CA 1.987 53.925 52.037 -0.165 0.000 0.631 124 A CB -1.185 17.762 19.000 -0.090 0.000 0.814 124 A HN 1.028 nan 8.150 nan 0.000 0.446 125 E N -0.890 119.222 120.200 -0.147 0.000 2.051 125 E HA -0.148 4.193 4.350 -0.014 0.000 0.192 125 E C 2.011 178.537 176.600 -0.123 0.000 0.991 125 E CA 1.649 57.987 56.400 -0.102 0.000 0.799 125 E CB -0.091 29.566 29.700 -0.072 0.000 0.748 125 E HN 0.607 nan 8.360 nan 0.000 0.449 126 T N 0.716 115.136 114.554 -0.223 0.000 2.777 126 T HA -0.211 4.131 4.350 -0.014 0.000 0.266 126 T C 1.818 176.339 174.700 -0.298 0.000 1.040 126 T CA 1.382 63.332 62.100 -0.250 0.000 1.141 126 T CB -0.238 68.411 68.868 -0.366 0.000 0.868 126 T HN 0.255 nan 8.240 nan 0.000 0.444 127 Q N 0.635 120.072 119.800 -0.605 0.000 2.030 127 Q HA -0.131 4.201 4.340 -0.014 0.000 0.204 127 Q C 2.588 178.571 176.000 -0.028 0.000 0.986 127 Q CA 1.894 57.407 55.803 -0.484 0.000 0.843 127 Q CB -0.642 27.851 28.738 -0.408 0.000 0.904 127 Q HN 0.567 nan 8.270 nan 0.000 0.420 128 G N 0.272 109.048 108.800 -0.040 0.000 2.459 128 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.217 128 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.217 128 G C 1.467 176.437 174.900 0.117 0.000 1.183 128 G CA 1.121 46.246 45.100 0.042 0.000 0.776 128 G HN 0.530 nan 8.290 nan 0.000 0.552 129 A N -0.055 122.844 122.820 0.131 0.000 1.930 129 A HA 0.115 4.427 4.320 -0.014 0.000 0.217 129 A C 2.187 179.951 177.584 0.299 0.000 1.175 129 A CA 1.547 53.715 52.037 0.219 0.000 0.627 129 A CB -0.481 18.621 19.000 0.170 0.000 0.815 129 A HN 0.390 nan 8.150 nan 0.000 0.443 130 F N 0.436 120.476 119.950 0.150 0.000 2.146 130 F HA -0.123 4.396 4.527 -0.015 0.000 0.298 130 F C 2.465 178.444 175.800 0.298 0.000 1.096 130 F CA 2.011 60.159 58.000 0.248 0.000 1.275 130 F CB -0.323 38.824 39.000 0.245 0.000 1.008 130 F HN 0.283 nan 8.300 nan 0.000 0.480 131 Q N 0.166 120.089 119.800 0.205 0.000 2.084 131 Q HA -0.244 4.088 4.340 -0.014 0.000 0.202 131 Q C 2.323 178.359 176.000 0.060 0.000 0.978 131 Q CA 1.801 57.662 55.803 0.097 0.000 0.844 131 Q CB -0.252 28.567 28.738 0.135 0.000 0.898 131 Q HN 0.394 nan 8.270 nan 0.000 0.426 132 K N 0.291 120.776 120.400 0.143 0.000 2.020 132 K HA -0.228 4.084 4.320 -0.014 0.000 0.212 132 K C 1.929 178.675 176.600 0.244 0.000 1.050 132 K CA 1.611 57.998 56.287 0.166 0.000 0.929 132 K CB -0.321 32.325 32.500 0.244 0.000 0.714 132 K HN 0.131 nan 8.250 nan 0.000 0.443 133 F N 1.690 121.781 119.950 0.234 0.000 2.091 133 F HA -0.209 4.310 4.527 -0.013 0.000 0.299 133 F C 1.748 177.541 175.800 -0.012 0.000 1.103 133 F CA 1.553 59.677 58.000 0.206 0.000 1.228 133 F CB -0.277 38.730 39.000 0.011 0.000 0.984 133 F HN 0.018 nan 8.300 nan 0.000 0.477 134 L N -0.170 120.885 121.223 -0.282 0.000 2.201 134 L HA -0.152 4.180 4.340 -0.014 0.000 0.212 134 L C 2.708 179.391 176.870 -0.312 0.000 1.105 134 L CA 0.955 55.545 54.840 -0.416 0.000 0.775 134 L CB -0.980 40.893 42.059 -0.310 0.000 0.913 134 L HN 0.303 nan 8.230 nan 0.000 0.440 135 A N -0.776 121.931 122.820 -0.188 0.000 1.968 135 A HA -0.087 4.225 4.320 -0.014 0.000 0.217 135 A C 2.282 179.764 177.584 -0.169 0.000 1.169 135 A CA 1.141 53.096 52.037 -0.136 0.000 0.638 135 A CB -0.463 18.495 19.000 -0.071 0.000 0.812 135 A HN 0.188 nan 8.150 nan 0.000 0.446 136 V N -0.685 119.113 119.914 -0.193 0.000 2.591 136 V HA -0.148 3.964 4.120 -0.014 0.000 0.249 136 V C 2.494 178.410 176.094 -0.297 0.000 1.053 136 V CA 1.684 63.877 62.300 -0.179 0.000 1.068 136 V CB -0.133 31.656 31.823 -0.057 0.000 0.689 136 V HN 0.362 nan 8.190 nan 0.000 0.462 137 V N -0.591 119.025 119.914 -0.497 0.000 2.453 137 V HA -0.146 3.966 4.120 -0.014 0.000 0.247 137 V C 2.369 178.122 176.094 -0.567 0.000 1.048 137 V CA 1.509 63.391 62.300 -0.697 0.000 1.049 137 V CB 0.090 31.374 31.823 -0.897 0.000 0.672 137 V HN 0.393 nan 8.190 nan 0.000 0.457 138 V N -0.690 118.989 119.914 -0.392 0.000 2.427 138 V HA -0.234 3.877 4.120 -0.014 0.000 0.248 138 V C 2.632 178.615 176.094 -0.185 0.000 1.051 138 V CA 2.263 64.403 62.300 -0.267 0.000 1.048 138 V CB -0.494 31.249 31.823 -0.133 0.000 0.666 138 V HN 0.582 nan 8.190 nan 0.000 0.456 139 S N -0.191 115.409 115.700 -0.166 0.000 2.359 139 S HA -0.205 4.257 4.470 -0.014 0.000 0.224 139 S C 2.145 176.685 174.600 -0.101 0.000 1.035 139 S CA 1.679 59.816 58.200 -0.106 0.000 1.018 139 S CB -0.332 62.808 63.200 -0.099 0.000 0.876 139 S HN 0.630 nan 8.310 nan 0.000 0.448 140 A N 0.934 123.659 122.820 -0.158 0.000 1.969 140 A HA 0.101 4.412 4.320 -0.014 0.000 0.218 140 A C 2.155 179.675 177.584 -0.107 0.000 1.169 140 A CA 1.028 53.003 52.037 -0.103 0.000 0.635 140 A CB -0.580 18.370 19.000 -0.083 0.000 0.810 140 A HN 0.564 nan 8.150 nan 0.000 0.445 141 L N -1.099 119.964 121.223 -0.265 0.000 2.156 141 L HA -0.068 4.264 4.340 -0.014 0.000 0.208 141 L C 2.514 179.407 176.870 0.038 0.000 1.095 141 L CA 1.064 55.704 54.840 -0.332 0.000 0.770 141 L CB -0.419 41.047 42.059 -0.989 0.000 0.914 141 L HN 0.519 nan 8.230 nan 0.000 0.439 142 G N 0.226 109.080 108.800 0.091 0.000 2.880 142 G HA2 -0.123 3.829 3.960 -0.014 0.000 0.209 142 G HA3 -0.123 3.829 3.960 -0.014 0.000 0.209 142 G C 1.451 176.494 174.900 0.239 0.000 1.157 142 G CA 0.159 45.382 45.100 0.205 0.000 0.779 142 G HN 0.442 nan 8.290 nan 0.000 0.539 143 K N -0.164 120.316 120.400 0.134 0.000 2.365 143 K HA 0.063 4.375 4.320 -0.014 0.000 0.199 143 K C 1.367 177.995 176.600 0.046 0.000 1.045 143 K CA 0.716 57.051 56.287 0.080 0.000 0.962 143 K CB 0.196 32.722 32.500 0.043 0.000 0.759 143 K HN 0.072 nan 8.250 nan 0.000 0.469 144 Q N 0.501 120.318 119.800 0.029 0.000 2.237 144 Q HA 0.117 4.449 4.340 -0.014 0.000 0.252 144 Q C -0.973 174.760 176.000 -0.446 0.000 0.877 144 Q CA -0.004 55.678 55.803 -0.201 0.000 1.011 144 Q CB 0.091 28.753 28.738 -0.128 0.000 1.118 144 Q HN 0.364 nan 8.270 nan 0.000 0.458 145 Y N 0.889 121.008 120.300 -0.301 0.000 2.676 145 Y HA 0.181 4.724 4.550 -0.011 0.000 0.338 145 Y C 0.363 176.116 175.900 -0.246 0.000 1.057 145 Y CA -0.419 57.554 58.100 -0.211 0.000 1.314 145 Y CB 0.158 38.588 38.460 -0.050 0.000 1.164 145 Y HN 0.189 nan 8.280 nan 0.000 0.509 146 H N 0.000 119.130 119.070 0.099 0.000 2.539 146 H HA 0.000 4.548 4.556 -0.014 0.000 0.296 146 H CA 0.000 56.095 56.048 0.079 0.000 1.023 146 H CB 0.000 29.787 29.762 0.041 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496