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 1yhu_1_V DATA FIRST_RESID 1 DATA SEQUENCE DYVcGPLQRL KVKRQWAEAY GSGNSREEFG HFIWSHVFQH SPAARDMFKR DATA SEQUENCE VRGDNIHTPA FRAHATRVLG GLDMCIALLD DEPVLNTQLA HLAKQHETRG DATA SEQUENCE VEAAHYDTVN HAVMMGVENV IGSEVFDQDA WKPcLNVITN GIQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.097 176.300 -0.338 0.000 2.045 1 D CA 0.000 53.759 54.000 -0.402 0.000 0.868 1 D CB 0.000 40.621 40.800 -0.298 0.000 0.688 2 Y N -2.533 117.761 120.300 -0.010 0.000 2.942 2 Y HA 0.560 5.110 4.550 0.000 0.000 0.254 2 Y C 0.114 176.003 175.900 -0.019 0.000 2.044 2 Y CA -1.388 56.706 58.100 -0.011 0.000 1.022 2 Y CB 0.112 38.568 38.460 -0.005 0.000 2.648 2 Y HN -0.215 nan 8.280 nan 0.000 0.369 3 V N 0.080 120.135 119.914 0.234 0.000 3.677 3 V HA -0.239 3.882 4.120 0.000 0.000 0.479 3 V C 0.230 176.347 176.094 0.038 0.000 0.682 3 V CA -0.237 62.101 62.300 0.063 0.000 1.977 3 V CB -1.508 30.364 31.823 0.082 0.000 2.402 3 V HN 1.201 nan 8.190 nan 0.000 0.501 4 c N 7.647 126.245 118.600 -0.003 0.000 3.031 4 c HA 0.531 5.101 4.570 0.000 0.000 0.489 4 c C 1.599 175.666 174.090 -0.039 0.000 1.020 4 c CA 0.050 56.361 56.329 -0.030 0.000 1.104 4 c CB -2.098 40.382 42.510 -0.049 0.000 1.470 4 c HN 1.366 nan 8.230 nan 0.000 0.583 5 G N 5.363 114.147 108.800 -0.027 0.000 2.699 5 G HA2 0.278 4.238 3.960 0.000 0.000 0.246 5 G HA3 0.278 4.238 3.960 0.000 0.000 0.246 5 G C -0.705 174.170 174.900 -0.042 0.000 1.219 5 G CA -0.427 44.657 45.100 -0.028 0.000 0.866 5 G HN 0.472 nan 8.290 nan 0.000 0.572 6 P HA -0.122 nan 4.420 nan 0.000 0.216 6 P C 1.936 179.209 177.300 -0.045 0.000 1.150 6 P CA 1.052 64.128 63.100 -0.040 0.000 0.837 6 P CB 0.197 31.879 31.700 -0.030 0.000 0.786 7 L N -0.499 120.701 121.223 -0.038 0.000 2.072 7 L HA -0.153 4.187 4.340 0.000 0.000 0.205 7 L C 2.944 179.779 176.870 -0.057 0.000 1.079 7 L CA 1.268 56.084 54.840 -0.039 0.000 0.752 7 L CB -1.066 40.976 42.059 -0.028 0.000 0.906 7 L HN -0.021 nan 8.230 nan 0.000 0.436 8 Q N 0.426 120.187 119.800 -0.065 0.000 2.135 8 Q HA -0.198 4.143 4.340 0.000 0.000 0.204 8 Q C 2.134 178.046 176.000 -0.147 0.000 0.981 8 Q CA 1.378 57.123 55.803 -0.097 0.000 0.856 8 Q CB -0.520 28.168 28.738 -0.083 0.000 0.902 8 Q HN 0.555 nan 8.270 nan 0.000 0.425 9 R N 0.488 120.912 120.500 -0.127 0.000 2.066 9 R HA 0.014 4.354 4.340 0.000 0.000 0.232 9 R C 2.637 178.854 176.300 -0.138 0.000 1.131 9 R CA 0.889 56.898 56.100 -0.152 0.000 0.955 9 R CB -0.516 29.717 30.300 -0.111 0.000 0.851 9 R HN 0.208 nan 8.270 nan 0.000 0.432 10 L N 1.078 122.247 121.223 -0.090 0.000 2.043 10 L HA -0.249 4.091 4.340 0.000 0.000 0.212 10 L C 2.628 179.461 176.870 -0.063 0.000 1.075 10 L CA 1.469 56.273 54.840 -0.060 0.000 0.752 10 L CB -0.452 41.584 42.059 -0.038 0.000 0.891 10 L HN 0.127 nan 8.230 nan 0.000 0.432 11 K N 0.336 120.686 120.400 -0.082 0.000 2.002 11 K HA -0.149 4.171 4.320 0.000 0.000 0.209 11 K C 1.808 178.335 176.600 -0.120 0.000 1.048 11 K CA 1.827 58.071 56.287 -0.071 0.000 0.930 11 K CB -0.649 31.804 32.500 -0.077 0.000 0.714 11 K HN 0.045 nan 8.250 nan 0.000 0.438 12 V N 1.458 121.180 119.914 -0.320 0.000 2.332 12 V HA -0.289 3.831 4.120 0.000 0.000 0.248 12 V C 2.286 178.207 176.094 -0.289 0.000 1.055 12 V CA 2.215 64.117 62.300 -0.663 0.000 1.038 12 V CB -0.516 30.723 31.823 -0.972 0.000 0.651 12 V HN 0.371 nan 8.190 nan 0.000 0.450 13 K N -0.236 120.069 120.400 -0.158 0.000 2.020 13 K HA -0.267 4.054 4.320 0.000 0.000 0.212 13 K C 2.435 179.113 176.600 0.130 0.000 1.050 13 K CA 2.165 58.454 56.287 0.003 0.000 0.929 13 K CB -0.308 32.184 32.500 -0.013 0.000 0.714 13 K HN 0.314 nan 8.250 nan 0.000 0.443 14 R N 1.158 121.708 120.500 0.084 0.000 2.073 14 R HA -0.158 4.182 4.340 0.000 0.000 0.234 14 R C 2.274 178.681 176.300 0.178 0.000 1.134 14 R CA 1.656 57.823 56.100 0.112 0.000 0.952 14 R CB 0.003 30.346 30.300 0.071 0.000 0.850 14 R HN 0.274 nan 8.270 nan 0.000 0.433 15 Q N -0.558 119.392 119.800 0.250 0.000 2.124 15 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 15 Q C 1.856 178.156 176.000 0.499 0.000 0.977 15 Q CA 1.513 57.553 55.803 0.396 0.000 0.850 15 Q CB -0.311 28.816 28.738 0.648 0.000 0.901 15 Q HN 0.577 nan 8.270 nan 0.000 0.429 16 W N 1.226 122.783 121.300 0.428 0.000 2.358 16 W HA -0.217 4.443 4.660 0.000 0.000 0.303 16 W C 1.949 178.607 176.519 0.232 0.000 1.208 16 W CA 1.548 59.155 57.345 0.436 0.000 1.274 16 W CB -0.184 29.458 29.460 0.304 0.000 1.138 16 W HN 0.142 nan 8.180 nan 0.000 0.515 17 A N 0.814 123.744 122.820 0.183 0.000 1.884 17 A HA -0.331 3.989 4.320 0.000 0.000 0.219 17 A C 1.985 179.512 177.584 -0.095 0.000 1.197 17 A CA 2.274 54.334 52.037 0.038 0.000 0.637 17 A CB -1.347 17.716 19.000 0.105 0.000 0.827 17 A HN 0.526 nan 8.150 nan 0.000 0.450 18 E N -0.612 119.554 120.200 -0.057 0.000 2.077 18 E HA -0.125 4.225 4.350 0.000 0.000 0.193 18 E C 2.230 178.667 176.600 -0.271 0.000 0.989 18 E CA 0.986 57.316 56.400 -0.117 0.000 0.800 18 E CB -0.221 29.447 29.700 -0.052 0.000 0.746 18 E HN 0.574 nan 8.360 nan 0.000 0.452 19 A N 0.278 122.874 122.820 -0.372 0.000 1.898 19 A HA -0.173 4.148 4.320 0.000 0.000 0.216 19 A C 1.786 178.745 177.584 -1.041 0.000 1.181 19 A CA 1.005 52.590 52.037 -0.753 0.000 0.620 19 A CB -0.691 17.838 19.000 -0.784 0.000 0.819 19 A HN 0.469 nan 8.150 nan 0.000 0.442 20 Y N 1.605 121.248 120.300 -1.095 0.000 2.542 20 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 20 Y C 1.639 177.263 175.900 -0.460 0.000 1.218 20 Y CA -0.243 57.339 58.100 -0.864 0.000 1.277 20 Y CB -1.208 36.598 38.460 -1.089 0.000 1.064 20 Y HN 0.493 nan 8.280 nan 0.000 0.499 21 G N 0.187 108.745 108.800 -0.405 0.000 2.551 21 G HA2 -0.406 3.554 3.960 0.000 0.000 0.383 21 G HA3 -0.406 3.554 3.960 0.000 0.000 0.383 21 G C 1.344 176.111 174.900 -0.222 0.000 1.370 21 G CA 0.803 45.732 45.100 -0.285 0.000 0.940 21 G HN 0.407 nan 8.290 nan 0.000 0.524 22 S N -0.722 114.868 115.700 -0.182 0.000 2.441 22 S HA 0.401 4.871 4.470 0.000 0.000 0.224 22 S C 1.666 176.173 174.600 -0.156 0.000 1.043 22 S CA 1.404 59.524 58.200 -0.134 0.000 0.948 22 S CB 0.659 63.802 63.200 -0.095 0.000 0.810 22 S HN 2.277 nan 8.310 nan 0.000 0.504 23 G N 0.955 109.642 108.800 -0.189 0.000 3.800 23 G HA2 -0.052 3.908 3.960 0.000 0.000 0.221 23 G HA3 -0.052 3.908 3.960 0.000 0.000 0.221 23 G C 0.251 175.074 174.900 -0.129 0.000 0.893 23 G CA 0.135 45.125 45.100 -0.183 0.000 0.986 23 G HN 0.404 nan 8.290 nan 0.000 0.719 24 N N 0.377 119.007 118.700 -0.117 0.000 2.804 24 N HA -0.043 4.697 4.740 0.000 0.000 0.233 24 N C 2.345 177.821 175.510 -0.057 0.000 1.020 24 N CA 0.964 53.971 53.050 -0.071 0.000 1.164 24 N CB 0.066 38.517 38.487 -0.060 0.000 1.571 24 N HN 0.202 nan 8.380 nan 0.000 0.551 25 S N 0.843 116.502 115.700 -0.068 0.000 2.559 25 S HA -0.042 4.428 4.470 0.000 0.000 0.250 25 S C 1.477 176.087 174.600 0.017 0.000 0.977 25 S CA 0.409 58.586 58.200 -0.038 0.000 0.958 25 S CB -0.515 62.638 63.200 -0.078 0.000 0.751 25 S HN 0.309 nan 8.310 nan 0.000 0.534 26 R N 1.034 121.531 120.500 -0.005 0.000 2.152 26 R HA -0.037 4.303 4.340 0.000 0.000 0.232 26 R C 2.449 178.854 176.300 0.174 0.000 1.117 26 R CA 1.260 57.414 56.100 0.090 0.000 0.981 26 R CB -0.252 30.018 30.300 -0.050 0.000 0.870 26 R HN 0.585 nan 8.270 nan 0.000 0.451 27 E N 1.045 121.315 120.200 0.117 0.000 2.051 27 E HA -0.241 4.109 4.350 0.000 0.000 0.192 27 E C 1.753 178.470 176.600 0.194 0.000 0.991 27 E CA 1.310 57.795 56.400 0.141 0.000 0.799 27 E CB 0.136 29.894 29.700 0.095 0.000 0.748 27 E HN 0.324 nan 8.360 nan 0.000 0.449 28 E N -0.596 119.701 120.200 0.163 0.000 2.106 28 E HA -0.170 4.181 4.350 0.000 0.000 0.192 28 E C 1.935 178.723 176.600 0.314 0.000 0.984 28 E CA 0.690 57.202 56.400 0.187 0.000 0.806 28 E CB -0.227 29.533 29.700 0.100 0.000 0.750 28 E HN 0.169 nan 8.360 nan 0.000 0.458 29 F N 0.764 120.773 119.950 0.099 0.000 2.134 29 F HA -0.007 4.520 4.527 0.000 0.000 0.299 29 F C 1.917 177.835 175.800 0.196 0.000 1.097 29 F CA 1.833 59.888 58.000 0.092 0.000 1.264 29 F CB -0.889 38.121 39.000 0.018 0.000 1.001 29 F HN 0.061 nan 8.300 nan 0.000 0.479 30 G N -0.603 108.308 108.800 0.184 0.000 2.433 30 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 30 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 30 G C 1.860 176.910 174.900 0.251 0.000 1.186 30 G CA 0.968 46.161 45.100 0.155 0.000 0.779 30 G HN 0.527 nan 8.290 nan 0.000 0.543 31 H N 0.126 119.312 119.070 0.195 0.000 2.289 31 H HA -0.190 4.366 4.556 0.000 0.000 0.294 31 H C 2.250 177.640 175.328 0.104 0.000 1.095 31 H CA 1.979 58.120 56.048 0.155 0.000 1.256 31 H CB -0.591 29.248 29.762 0.129 0.000 1.359 31 H HN 0.301 nan 8.280 nan 0.000 0.487 32 F N 1.000 121.067 119.950 0.194 0.000 2.043 32 F HA -0.260 4.267 4.527 0.000 0.000 0.297 32 F C 2.680 178.403 175.800 -0.128 0.000 1.118 32 F CA 2.054 60.092 58.000 0.062 0.000 1.202 32 F CB -0.722 38.313 39.000 0.057 0.000 0.965 32 F HN 0.119 nan 8.300 nan 0.000 0.482 33 I N -0.792 119.777 120.570 -0.002 0.000 2.044 33 I HA -0.405 3.765 4.170 0.000 0.000 0.234 33 I C 2.325 178.120 176.117 -0.536 0.000 1.031 33 I CA 2.326 63.437 61.300 -0.316 0.000 1.305 33 I CB -1.021 36.664 38.000 -0.524 0.000 1.026 33 I HN 0.272 nan 8.210 nan 0.000 0.392 34 W N 0.642 121.767 121.300 -0.292 0.000 2.325 34 W HA -0.272 4.388 4.660 0.000 0.000 0.299 34 W C 3.130 179.252 176.519 -0.661 0.000 1.215 34 W CA 1.632 58.685 57.345 -0.486 0.000 1.244 34 W CB -0.626 28.713 29.460 -0.201 0.000 1.140 34 W HN 0.174 nan 8.180 nan 0.000 0.523 35 S N -0.647 114.827 115.700 -0.377 0.000 2.353 35 S HA -0.332 4.138 4.470 0.000 0.000 0.222 35 S C 1.768 176.168 174.600 -0.333 0.000 1.035 35 S CA 1.979 59.934 58.200 -0.409 0.000 1.025 35 S CB -0.657 62.204 63.200 -0.565 0.000 0.902 35 S HN 0.418 nan 8.310 nan 0.000 0.440 36 H N 0.518 119.261 119.070 -0.545 0.000 2.352 36 H HA -0.010 4.546 4.556 0.000 0.000 0.299 36 H C 1.966 177.145 175.328 -0.248 0.000 1.097 36 H CA 1.926 57.700 56.048 -0.457 0.000 1.311 36 H CB -0.587 28.819 29.762 -0.594 0.000 1.377 36 H HN 0.240 nan 8.280 nan 0.000 0.504 37 V N 0.060 119.781 119.914 -0.322 0.000 2.252 37 V HA -0.298 3.822 4.120 0.000 0.000 0.249 37 V C 2.141 178.167 176.094 -0.115 0.000 1.056 37 V CA 2.199 64.319 62.300 -0.300 0.000 1.022 37 V CB -0.758 30.701 31.823 -0.608 0.000 0.641 37 V HN 0.461 nan 8.190 nan 0.000 0.445 38 F N -0.550 119.373 119.950 -0.046 0.000 2.407 38 F HA -0.116 4.411 4.527 0.000 0.000 0.299 38 F C 2.576 178.316 175.800 -0.099 0.000 1.097 38 F CA 0.587 58.557 58.000 -0.049 0.000 1.422 38 F CB -0.191 38.761 39.000 -0.080 0.000 1.067 38 F HN 0.192 nan 8.300 nan 0.000 0.539 39 Q N -0.535 119.240 119.800 -0.042 0.000 2.167 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 39 Q C 1.842 177.724 176.000 -0.197 0.000 0.970 39 Q CA 0.990 56.693 55.803 -0.167 0.000 0.855 39 Q CB -0.120 28.421 28.738 -0.328 0.000 0.911 39 Q HN 0.535 nan 8.270 nan 0.000 0.438 40 H N -0.344 118.641 119.070 -0.142 0.000 2.329 40 H HA 0.141 4.697 4.556 0.000 0.000 0.306 40 H C 0.468 175.798 175.328 0.004 0.000 1.062 40 H CA 0.871 56.864 56.048 -0.092 0.000 1.364 40 H CB 0.453 30.146 29.762 -0.114 0.000 1.409 40 H HN -0.024 nan 8.280 nan 0.000 0.519 41 S N 3.217 119.037 115.700 0.200 0.000 2.252 41 S HA 0.125 4.595 4.470 0.000 0.000 0.180 41 S C -1.642 173.077 174.600 0.200 0.000 1.534 41 S CA -1.077 57.236 58.200 0.189 0.000 1.141 41 S CB 1.580 64.906 63.200 0.208 0.000 1.122 41 S HN 0.315 nan 8.310 nan 0.000 0.475 42 P HA -0.164 nan 4.420 nan 0.000 0.218 42 P C 1.316 178.617 177.300 0.002 0.000 1.146 42 P CA 0.985 64.114 63.100 0.049 0.000 0.813 42 P CB 0.207 31.915 31.700 0.015 0.000 0.778 43 A N 0.939 123.791 122.820 0.053 0.000 1.930 43 A HA -0.021 4.299 4.320 0.000 0.000 0.217 43 A C 2.556 180.174 177.584 0.055 0.000 1.175 43 A CA 1.942 54.007 52.037 0.047 0.000 0.627 43 A CB -1.553 17.498 19.000 0.086 0.000 0.815 43 A HN 0.228 nan 8.150 nan 0.000 0.443 44 A N -0.082 122.813 122.820 0.124 0.000 2.042 44 A HA -0.262 4.058 4.320 0.000 0.000 0.222 44 A C 2.154 179.880 177.584 0.236 0.000 1.167 44 A CA 1.749 53.893 52.037 0.179 0.000 0.649 44 A CB -0.591 18.597 19.000 0.314 0.000 0.809 44 A HN 0.578 nan 8.150 nan 0.000 0.457 45 R N -0.488 119.946 120.500 -0.111 0.000 2.139 45 R HA -0.175 4.165 4.340 0.000 0.000 0.243 45 R C 1.266 177.548 176.300 -0.030 0.000 1.145 45 R CA 1.500 57.369 56.100 -0.384 0.000 0.976 45 R CB -0.460 29.428 30.300 -0.686 0.000 0.866 45 R HN 0.508 nan 8.270 nan 0.000 0.449 46 D N 0.242 120.623 120.400 -0.032 0.000 2.265 46 D HA -0.166 4.474 4.640 0.000 0.000 0.208 46 D C 1.645 177.915 176.300 -0.050 0.000 0.977 46 D CA 1.225 55.207 54.000 -0.031 0.000 0.871 46 D CB -0.059 40.729 40.800 -0.020 0.000 0.925 46 D HN 0.327 nan 8.370 nan 0.000 0.485 47 M N -1.060 118.489 119.600 -0.086 0.000 2.492 47 M HA 0.022 4.502 4.480 0.000 0.000 0.262 47 M C 0.436 176.409 176.300 -0.546 0.000 1.090 47 M CA 0.629 55.724 55.300 -0.343 0.000 1.110 47 M CB 0.115 32.400 32.600 -0.525 0.000 1.407 47 M HN -0.107 nan 8.290 nan 0.000 0.470 48 F N 0.034 119.930 119.950 -0.090 0.000 2.837 48 F HA 0.258 4.785 4.527 0.000 0.000 0.298 48 F C 1.367 177.100 175.800 -0.112 0.000 1.161 48 F CA -0.300 57.618 58.000 -0.137 0.000 1.353 48 F CB -0.502 38.430 39.000 -0.114 0.000 0.951 48 F HN -0.068 nan 8.300 nan 0.000 0.508 49 K N 0.389 120.789 120.400 -0.001 0.000 2.211 49 K HA -0.183 4.137 4.320 0.000 0.000 0.204 49 K C 2.250 178.845 176.600 -0.009 0.000 1.047 49 K CA 0.991 57.271 56.287 -0.012 0.000 0.935 49 K CB -0.020 32.459 32.500 -0.035 0.000 0.728 49 K HN 0.286 nan 8.250 nan 0.000 0.452 50 R N 1.177 121.661 120.500 -0.027 0.000 2.153 50 R HA -0.060 4.280 4.340 0.000 0.000 0.218 50 R C 1.048 177.345 176.300 -0.006 0.000 1.072 50 R CA 1.127 57.211 56.100 -0.026 0.000 0.990 50 R CB 0.361 30.631 30.300 -0.049 0.000 0.889 50 R HN 0.123 nan 8.270 nan 0.000 0.452 51 V N -1.311 118.607 119.914 0.007 0.000 2.843 51 V HA 0.413 4.533 4.120 0.000 0.000 0.366 51 V C -0.394 175.786 176.094 0.142 0.000 1.283 51 V CA -0.781 61.536 62.300 0.030 0.000 1.303 51 V CB 0.502 32.267 31.823 -0.096 0.000 1.418 51 V HN 0.177 nan 8.190 nan 0.000 0.598 52 R N 0.706 121.264 120.500 0.097 0.000 3.416 52 R HA -0.186 4.154 4.340 0.000 0.000 0.263 52 R C 1.414 177.746 176.300 0.054 0.000 1.053 52 R CA 0.781 56.928 56.100 0.078 0.000 0.705 52 R CB -2.137 28.216 30.300 0.089 0.000 1.124 52 R HN 0.942 nan 8.270 nan 0.000 0.444 53 G N 1.088 109.934 108.800 0.076 0.000 2.564 53 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 53 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 53 G C 1.156 175.857 174.900 -0.332 0.000 1.124 53 G CA 0.847 45.905 45.100 -0.070 0.000 0.764 53 G HN 0.618 nan 8.290 nan 0.000 0.550 54 D N -0.497 119.782 120.400 -0.202 0.000 2.249 54 D HA -0.061 4.579 4.640 0.000 0.000 0.205 54 D C 0.771 176.962 176.300 -0.183 0.000 0.962 54 D CA 0.171 54.050 54.000 -0.202 0.000 0.860 54 D CB -0.090 40.643 40.800 -0.112 0.000 0.955 54 D HN 0.412 nan 8.370 nan 0.000 0.505 55 N N 0.512 119.113 118.700 -0.165 0.000 2.648 55 N HA 0.191 4.931 4.740 0.000 0.000 0.261 55 N C 1.207 176.582 175.510 -0.224 0.000 1.138 55 N CA -0.383 52.610 53.050 -0.095 0.000 0.804 55 N CB 1.141 39.639 38.487 0.019 0.000 1.237 55 N HN 0.014 nan 8.380 nan 0.000 0.532 56 I N -0.230 120.025 120.570 -0.525 0.000 2.916 56 I HA -0.050 4.120 4.170 0.000 0.000 0.267 56 I C 0.014 175.961 176.117 -0.283 0.000 1.263 56 I CA 0.821 61.614 61.300 -0.845 0.000 1.471 56 I CB -0.374 36.985 38.000 -1.068 0.000 1.089 56 I HN 0.418 nan 8.210 nan 0.000 0.468 57 H N 1.649 120.730 119.070 0.018 0.000 2.820 57 H HA 0.359 4.915 4.556 0.000 0.000 0.291 57 H C -0.513 174.870 175.328 0.092 0.000 1.412 57 H CA 0.039 56.150 56.048 0.105 0.000 1.176 57 H CB -0.406 29.405 29.762 0.082 0.000 1.467 57 H HN 0.227 nan 8.280 nan 0.000 0.517 58 T N 1.164 115.826 114.554 0.180 0.000 2.916 58 T HA 0.099 4.449 4.350 0.000 0.000 0.298 58 T C -1.660 173.136 174.700 0.159 0.000 1.031 58 T CA -1.544 60.650 62.100 0.155 0.000 0.993 58 T CB 2.497 71.445 68.868 0.133 0.000 1.045 58 T HN 0.076 nan 8.240 nan 0.000 0.454 59 P HA -0.232 nan 4.420 nan 0.000 0.216 59 P C 1.436 178.792 177.300 0.095 0.000 1.154 59 P CA 1.448 64.605 63.100 0.096 0.000 0.865 59 P CB 0.067 31.809 31.700 0.069 0.000 0.789 60 A N -0.292 122.587 122.820 0.098 0.000 1.859 60 A HA -0.214 4.106 4.320 0.000 0.000 0.217 60 A C 2.247 179.893 177.584 0.102 0.000 1.198 60 A CA 1.882 53.971 52.037 0.087 0.000 0.629 60 A CB -1.875 17.176 19.000 0.084 0.000 0.830 60 A HN 0.192 nan 8.150 nan 0.000 0.446 61 F N 0.431 120.387 119.950 0.010 0.000 2.146 61 F HA -0.093 4.434 4.527 0.000 0.000 0.298 61 F C 2.475 178.282 175.800 0.012 0.000 1.096 61 F CA 1.600 59.594 58.000 -0.009 0.000 1.275 61 F CB -0.161 38.805 39.000 -0.057 0.000 1.008 61 F HN 0.102 nan 8.300 nan 0.000 0.480 62 R N 0.237 120.857 120.500 0.201 0.000 2.103 62 R HA -0.205 4.135 4.340 0.000 0.000 0.242 62 R C 2.408 178.708 176.300 -0.001 0.000 1.142 62 R CA 1.350 57.528 56.100 0.128 0.000 0.960 62 R CB -0.997 29.392 30.300 0.147 0.000 0.858 62 R HN 0.398 nan 8.270 nan 0.000 0.439 63 A N 0.594 123.414 122.820 0.001 0.000 1.902 63 A HA -0.238 4.082 4.320 0.000 0.000 0.217 63 A C 1.951 179.482 177.584 -0.087 0.000 1.181 63 A CA 1.823 53.850 52.037 -0.016 0.000 0.623 63 A CB -0.692 18.315 19.000 0.012 0.000 0.818 63 A HN 0.449 nan 8.150 nan 0.000 0.443 64 H N 0.262 119.163 119.070 -0.281 0.000 2.267 64 H HA -0.024 4.532 4.556 0.000 0.000 0.297 64 H C 2.188 177.264 175.328 -0.420 0.000 1.080 64 H CA 2.357 58.160 56.048 -0.408 0.000 1.278 64 H CB -0.538 28.792 29.762 -0.721 0.000 1.365 64 H HN 0.350 nan 8.280 nan 0.000 0.489 65 A N -0.384 121.987 122.820 -0.748 0.000 1.958 65 A HA -0.260 4.060 4.320 0.000 0.000 0.221 65 A C 2.505 180.002 177.584 -0.145 0.000 1.178 65 A CA 2.457 54.210 52.037 -0.473 0.000 0.642 65 A CB -1.289 17.619 19.000 -0.154 0.000 0.816 65 A HN 0.661 nan 8.150 nan 0.000 0.453 66 T N -0.340 114.160 114.554 -0.090 0.000 2.684 66 T HA -0.194 4.156 4.350 0.000 0.000 0.267 66 T C 2.034 176.755 174.700 0.035 0.000 1.036 66 T CA 1.632 63.753 62.100 0.036 0.000 1.148 66 T CB -0.275 68.613 68.868 0.034 0.000 0.863 66 T HN 0.565 nan 8.240 nan 0.000 0.436 67 R N 0.374 120.831 120.500 -0.073 0.000 2.073 67 R HA -0.063 4.277 4.340 0.000 0.000 0.234 67 R C 2.563 178.846 176.300 -0.029 0.000 1.134 67 R CA 1.209 57.281 56.100 -0.047 0.000 0.952 67 R CB -0.918 29.329 30.300 -0.087 0.000 0.850 67 R HN 0.273 nan 8.270 nan 0.000 0.433 68 V N 1.465 121.300 119.914 -0.131 0.000 2.214 68 V HA -0.267 3.853 4.120 0.000 0.000 0.245 68 V C 2.290 178.447 176.094 0.105 0.000 1.047 68 V CA 1.762 64.065 62.300 0.006 0.000 0.998 68 V CB -0.608 31.257 31.823 0.070 0.000 0.633 68 V HN 0.169 nan 8.190 nan 0.000 0.446 69 L N 1.172 122.497 121.223 0.170 0.000 2.081 69 L HA -0.131 4.209 4.340 0.000 0.000 0.212 69 L C 2.531 179.515 176.870 0.191 0.000 1.080 69 L CA 2.315 57.309 54.840 0.257 0.000 0.754 69 L CB -1.568 40.751 42.059 0.434 0.000 0.893 69 L HN 0.411 nan 8.230 nan 0.000 0.433 70 G N -1.182 107.747 108.800 0.216 0.000 2.421 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 70 G C 1.660 176.612 174.900 0.086 0.000 1.171 70 G CA 0.737 45.958 45.100 0.202 0.000 0.775 70 G HN 0.512 nan 8.290 nan 0.000 0.543 71 G N 0.845 109.685 108.800 0.067 0.000 2.459 71 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 71 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 71 G C 1.760 176.637 174.900 -0.037 0.000 1.183 71 G CA 1.073 46.198 45.100 0.043 0.000 0.776 71 G HN 0.368 nan 8.290 nan 0.000 0.552 72 L N 1.240 122.415 121.223 -0.080 0.000 2.043 72 L HA -0.144 4.196 4.340 0.000 0.000 0.212 72 L C 2.375 178.940 176.870 -0.507 0.000 1.075 72 L CA 2.621 57.300 54.840 -0.268 0.000 0.752 72 L CB -0.614 41.273 42.059 -0.287 0.000 0.891 72 L HN 0.394 nan 8.230 nan 0.000 0.432 73 D N -1.075 119.081 120.400 -0.406 0.000 2.104 73 D HA -0.256 4.384 4.640 0.000 0.000 0.194 73 D C 2.061 178.245 176.300 -0.193 0.000 0.994 73 D CA 1.862 55.662 54.000 -0.333 0.000 0.830 73 D CB 0.064 40.881 40.800 0.029 0.000 0.959 73 D HN 0.441 nan 8.370 nan 0.000 0.452 74 M N 0.264 119.808 119.600 -0.093 0.000 2.065 74 M HA -0.203 4.277 4.480 0.000 0.000 0.259 74 M C 2.908 179.147 176.300 -0.100 0.000 1.069 74 M CA 1.431 56.699 55.300 -0.054 0.000 1.110 74 M CB -0.694 31.893 32.600 -0.022 0.000 1.328 74 M HN 0.224 nan 8.290 nan 0.000 0.405 75 C N 0.708 119.930 119.300 -0.131 0.000 2.393 75 C HA -0.171 4.289 4.460 0.000 0.000 0.276 75 C C 2.684 177.563 174.990 -0.184 0.000 1.215 75 C CA 0.772 59.710 59.018 -0.134 0.000 1.743 75 C CB -1.080 26.583 27.740 -0.128 0.000 2.044 75 C HN 0.526 nan 8.230 nan 0.000 0.464 76 I N 1.459 121.845 120.570 -0.306 0.000 2.264 76 I HA -0.223 3.947 4.170 0.000 0.000 0.248 76 I C 2.711 178.709 176.117 -0.199 0.000 1.111 76 I CA 1.674 62.771 61.300 -0.338 0.000 1.382 76 I CB -0.605 37.024 38.000 -0.618 0.000 1.060 76 I HN 0.316 nan 8.210 nan 0.000 0.418 77 A N 0.442 123.177 122.820 -0.142 0.000 2.014 77 A HA -0.071 4.249 4.320 0.000 0.000 0.218 77 A C 2.081 179.636 177.584 -0.047 0.000 1.163 77 A CA 1.021 53.029 52.037 -0.048 0.000 0.652 77 A CB -0.308 18.694 19.000 0.004 0.000 0.808 77 A HN 0.298 nan 8.150 nan 0.000 0.449 78 L N -0.299 120.886 121.223 -0.064 0.000 2.509 78 L HA 0.130 4.470 4.340 0.000 0.000 0.222 78 L C 2.071 178.906 176.870 -0.059 0.000 1.123 78 L CA 0.699 55.509 54.840 -0.050 0.000 0.856 78 L CB -1.209 40.822 42.059 -0.045 0.000 0.985 78 L HN 0.384 nan 8.230 nan 0.000 0.456 79 L N 0.624 121.798 121.223 -0.083 0.000 2.151 79 L HA -0.298 4.042 4.340 0.000 0.000 0.215 79 L C 2.207 179.038 176.870 -0.066 0.000 1.084 79 L CA 1.960 56.747 54.840 -0.088 0.000 0.764 79 L CB -0.390 41.596 42.059 -0.122 0.000 0.891 79 L HN 0.495 nan 8.230 nan 0.000 0.435 80 D N -1.719 118.649 120.400 -0.054 0.000 2.323 80 D HA -0.146 4.494 4.640 0.000 0.000 0.209 80 D C 0.680 176.960 176.300 -0.032 0.000 0.973 80 D CA 0.393 54.368 54.000 -0.041 0.000 0.874 80 D CB -0.069 40.711 40.800 -0.033 0.000 0.930 80 D HN 0.216 nan 8.370 nan 0.000 0.521 81 D N 1.160 121.541 120.400 -0.032 0.000 2.540 81 D HA 0.067 4.707 4.640 0.000 0.000 0.251 81 D C 1.075 177.359 176.300 -0.026 0.000 1.159 81 D CA -0.342 53.643 54.000 -0.025 0.000 0.974 81 D CB 1.070 41.858 40.800 -0.020 0.000 0.996 81 D HN 0.000 nan 8.370 nan 0.000 0.512 82 E N 2.740 122.923 120.200 -0.028 0.000 2.095 82 E HA -0.205 4.145 4.350 0.000 0.000 0.212 82 E C -0.899 175.688 176.600 -0.022 0.000 1.044 82 E CA 2.233 58.616 56.400 -0.027 0.000 0.857 82 E CB -0.326 29.358 29.700 -0.026 0.000 0.764 82 E HN 0.343 nan 8.360 nan 0.000 0.462 83 P HA -0.197 nan 4.420 nan 0.000 0.214 83 P C 1.547 178.840 177.300 -0.011 0.000 1.169 83 P CA 1.872 64.964 63.100 -0.013 0.000 0.908 83 P CB -0.159 31.535 31.700 -0.011 0.000 0.791 84 V N 0.134 120.040 119.914 -0.013 0.000 2.515 84 V HA -0.199 3.921 4.120 0.000 0.000 0.250 84 V C 2.781 178.867 176.094 -0.014 0.000 1.058 84 V CA 1.500 63.793 62.300 -0.012 0.000 1.064 84 V CB -1.479 30.335 31.823 -0.014 0.000 0.675 84 V HN 0.012 nan 8.190 nan 0.000 0.461 85 L N 1.479 122.690 121.223 -0.020 0.000 1.989 85 L HA -0.206 4.134 4.340 0.000 0.000 0.211 85 L C 2.010 178.872 176.870 -0.014 0.000 1.071 85 L CA 2.354 57.180 54.840 -0.024 0.000 0.749 85 L CB -1.155 40.883 42.059 -0.036 0.000 0.890 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 N N -1.411 117.282 118.700 -0.012 0.000 2.223 86 N HA -0.150 4.590 4.740 0.000 0.000 0.185 86 N C 1.557 177.074 175.510 0.012 0.000 1.016 86 N CA 1.631 54.678 53.050 -0.004 0.000 0.863 86 N CB -0.283 38.199 38.487 -0.009 0.000 0.983 86 N HN 0.416 nan 8.380 nan 0.000 0.429 87 T N 0.245 114.806 114.554 0.011 0.000 2.746 87 T HA -0.145 4.205 4.350 0.000 0.000 0.267 87 T C 1.787 176.516 174.700 0.048 0.000 1.039 87 T CA 0.995 63.110 62.100 0.025 0.000 1.142 87 T CB -0.143 68.733 68.868 0.013 0.000 0.866 87 T HN 0.171 nan 8.240 nan 0.000 0.444 88 Q N 0.661 120.479 119.800 0.031 0.000 2.016 88 Q HA 0.074 4.414 4.340 0.000 0.000 0.200 88 Q C 2.469 178.523 176.000 0.089 0.000 0.978 88 Q CA 1.237 57.068 55.803 0.046 0.000 0.833 88 Q CB -0.682 28.058 28.738 0.004 0.000 0.895 88 Q HN 0.496 nan 8.270 nan 0.000 0.427 89 L N 0.268 121.520 121.223 0.049 0.000 2.081 89 L HA -0.261 4.079 4.340 0.000 0.000 0.212 89 L C 2.449 179.361 176.870 0.069 0.000 1.080 89 L CA 1.375 56.243 54.840 0.047 0.000 0.754 89 L CB -0.658 41.407 42.059 0.010 0.000 0.893 89 L HN 0.151 nan 8.230 nan 0.000 0.433 90 A N -0.624 122.237 122.820 0.069 0.000 1.877 90 A HA -0.314 4.006 4.320 0.000 0.000 0.216 90 A C 2.109 179.753 177.584 0.100 0.000 1.186 90 A CA 2.028 54.106 52.037 0.068 0.000 0.620 90 A CB -0.910 18.124 19.000 0.057 0.000 0.822 90 A HN 0.543 nan 8.150 nan 0.000 0.443 91 H N -0.296 118.797 119.070 0.039 0.000 2.319 91 H HA -0.081 4.475 4.556 0.000 0.000 0.297 91 H C 1.813 177.189 175.328 0.081 0.000 1.097 91 H CA 2.093 58.170 56.048 0.049 0.000 1.285 91 H CB -0.245 29.540 29.762 0.040 0.000 1.368 91 H HN 0.364 nan 8.280 nan 0.000 0.495 92 L N -0.362 120.992 121.223 0.219 0.000 2.046 92 L HA -0.188 4.152 4.340 0.000 0.000 0.208 92 L C 2.847 179.865 176.870 0.247 0.000 1.077 92 L CA 0.945 55.925 54.840 0.233 0.000 0.747 92 L CB -0.640 41.545 42.059 0.210 0.000 0.896 92 L HN 0.482 nan 8.230 nan 0.000 0.432 93 A N 0.246 123.152 122.820 0.143 0.000 1.883 93 A HA -0.261 4.059 4.320 0.000 0.000 0.217 93 A C 2.279 179.935 177.584 0.119 0.000 1.186 93 A CA 1.956 54.066 52.037 0.120 0.000 0.624 93 A CB -0.413 18.619 19.000 0.054 0.000 0.822 93 A HN 0.341 nan 8.150 nan 0.000 0.444 94 K N -0.467 119.955 120.400 0.036 0.000 2.209 94 K HA -0.149 4.171 4.320 0.000 0.000 0.204 94 K C 2.125 178.707 176.600 -0.030 0.000 1.048 94 K CA 1.449 57.726 56.287 -0.017 0.000 0.940 94 K CB -0.164 32.285 32.500 -0.085 0.000 0.729 94 K HN 0.621 nan 8.250 nan 0.000 0.451 95 Q N -0.594 119.188 119.800 -0.029 0.000 2.369 95 Q HA -0.122 4.219 4.340 0.000 0.000 0.206 95 Q C 1.034 176.955 176.000 -0.132 0.000 0.963 95 Q CA 1.107 56.860 55.803 -0.084 0.000 0.894 95 Q CB 0.090 28.783 28.738 -0.075 0.000 0.965 95 Q HN 0.515 nan 8.270 nan 0.000 0.475 96 H N -0.756 118.332 119.070 0.029 0.000 2.729 96 H HA 0.078 4.634 4.556 0.000 0.000 0.263 96 H C 1.333 176.688 175.328 0.044 0.000 0.961 96 H CA 0.157 56.240 56.048 0.058 0.000 1.217 96 H CB 0.396 30.238 29.762 0.133 0.000 1.447 96 H HN 0.179 nan 8.280 nan 0.000 0.496 97 E N 0.354 120.636 120.200 0.137 0.000 2.485 97 E HA -0.363 3.987 4.350 0.000 0.000 0.251 97 E C 1.462 178.098 176.600 0.059 0.000 1.042 97 E CA 3.108 59.555 56.400 0.078 0.000 1.158 97 E CB -0.145 29.575 29.700 0.034 0.000 1.065 97 E HN 0.419 nan 8.360 nan 0.000 0.502 98 T N 0.575 115.146 114.554 0.029 0.000 2.595 98 T HA -0.143 4.207 4.350 0.000 0.000 0.264 98 T C 0.404 175.118 174.700 0.024 0.000 1.058 98 T CA 1.296 63.406 62.100 0.016 0.000 1.166 98 T CB -0.313 68.551 68.868 -0.007 0.000 0.863 98 T HN 0.219 nan 8.240 nan 0.000 0.415 99 R N 1.315 121.825 120.500 0.015 0.000 2.505 99 R HA 0.111 4.451 4.340 0.000 0.000 0.274 99 R C 1.003 177.344 176.300 0.067 0.000 0.955 99 R CA 0.268 56.376 56.100 0.014 0.000 1.109 99 R CB 0.021 30.315 30.300 -0.010 0.000 0.890 99 R HN 0.376 nan 8.270 nan 0.000 0.415 100 G N 2.394 111.230 108.800 0.060 0.000 3.541 100 G HA2 0.264 4.224 3.960 0.000 0.000 0.253 100 G HA3 0.264 4.224 3.960 0.000 0.000 0.253 100 G C 0.125 175.119 174.900 0.157 0.000 1.017 100 G CA -0.557 44.597 45.100 0.089 0.000 1.832 100 G HN 0.455 nan 8.290 nan 0.000 0.649 101 V N -0.836 119.212 119.914 0.223 0.000 2.415 101 V HA 0.307 4.427 4.120 0.000 0.000 0.267 101 V C 0.069 176.330 176.094 0.278 0.000 1.042 101 V CA -1.151 61.358 62.300 0.349 0.000 1.000 101 V CB 0.511 32.556 31.823 0.370 0.000 1.015 101 V HN 0.270 nan 8.190 nan 0.000 0.478 102 E N 3.681 123.900 120.200 0.033 0.000 2.345 102 E HA 0.449 4.799 4.350 0.000 0.000 0.259 102 E C 1.332 178.009 176.600 0.129 0.000 1.117 102 E CA 0.200 56.557 56.400 -0.072 0.000 0.913 102 E CB 1.582 31.064 29.700 -0.363 0.000 1.057 102 E HN 0.729 nan 8.360 nan 0.000 0.432 103 A N 1.504 124.365 122.820 0.068 0.000 1.877 103 A HA -0.179 4.141 4.320 0.000 0.000 0.216 103 A C 2.097 179.777 177.584 0.161 0.000 1.186 103 A CA 2.247 54.341 52.037 0.096 0.000 0.620 103 A CB -0.747 18.257 19.000 0.007 0.000 0.822 103 A HN 0.633 nan 8.150 nan 0.000 0.443 104 A N -1.018 121.850 122.820 0.079 0.000 2.024 104 A HA -0.209 4.111 4.320 0.000 0.000 0.220 104 A C 1.873 179.586 177.584 0.215 0.000 1.164 104 A CA 1.715 53.812 52.037 0.100 0.000 0.643 104 A CB -1.000 18.026 19.000 0.045 0.000 0.806 104 A HN 0.797 nan 8.150 nan 0.000 0.451 105 H N -2.878 116.291 119.070 0.165 0.000 2.326 105 H HA -0.155 4.401 4.556 0.000 0.000 0.301 105 H C 1.914 177.303 175.328 0.101 0.000 1.081 105 H CA 1.654 57.782 56.048 0.133 0.000 1.334 105 H CB -0.117 29.715 29.762 0.117 0.000 1.385 105 H HN 0.638 nan 8.280 nan 0.000 0.504 106 Y N 1.180 121.600 120.300 0.200 0.000 2.224 106 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 106 Y C 2.185 178.134 175.900 0.082 0.000 1.146 106 Y CA 1.024 59.192 58.100 0.113 0.000 1.182 106 Y CB -0.190 38.309 38.460 0.065 0.000 0.983 106 Y HN 0.215 nan 8.280 nan 0.000 0.524 107 D N -0.716 119.827 120.400 0.240 0.000 2.104 107 D HA -0.163 4.477 4.640 0.000 0.000 0.194 107 D C 2.114 178.484 176.300 0.116 0.000 0.994 107 D CA 2.031 56.118 54.000 0.144 0.000 0.830 107 D CB -0.674 40.183 40.800 0.094 0.000 0.959 107 D HN 0.281 nan 8.370 nan 0.000 0.452 108 T N 0.619 115.233 114.554 0.099 0.000 2.643 108 T HA -0.117 4.233 4.350 0.000 0.000 0.264 108 T C 2.293 177.013 174.700 0.033 0.000 1.045 108 T CA 1.112 63.247 62.100 0.059 0.000 1.155 108 T CB -0.642 68.261 68.868 0.059 0.000 0.863 108 T HN -0.048 nan 8.240 nan 0.000 0.420 109 V N 2.227 122.117 119.914 -0.040 0.000 2.282 109 V HA -0.281 3.839 4.120 0.000 0.000 0.249 109 V C 2.338 178.372 176.094 -0.100 0.000 1.057 109 V CA 1.827 64.011 62.300 -0.193 0.000 1.032 109 V CB -0.832 30.868 31.823 -0.205 0.000 0.645 109 V HN 0.546 nan 8.190 nan 0.000 0.447 110 N N -0.909 117.812 118.700 0.034 0.000 2.043 110 N HA -0.273 4.467 4.740 0.000 0.000 0.193 110 N C 1.910 177.480 175.510 0.099 0.000 1.037 110 N CA 1.615 54.719 53.050 0.090 0.000 0.851 110 N CB -0.267 38.308 38.487 0.147 0.000 1.027 110 N HN 0.693 nan 8.380 nan 0.000 0.422 111 H N 1.004 120.091 119.070 0.028 0.000 2.290 111 H HA -0.065 4.491 4.556 0.000 0.000 0.298 111 H C 1.924 177.274 175.328 0.037 0.000 1.087 111 H CA 2.148 58.220 56.048 0.040 0.000 1.291 111 H CB -0.531 29.234 29.762 0.004 0.000 1.369 111 H HN 0.243 nan 8.280 nan 0.000 0.492 112 A N 0.395 123.095 122.820 -0.200 0.000 1.873 112 A HA -0.184 4.137 4.320 0.000 0.000 0.218 112 A C 2.838 180.277 177.584 -0.241 0.000 1.193 112 A CA 2.255 54.144 52.037 -0.245 0.000 0.629 112 A CB -1.234 17.632 19.000 -0.224 0.000 0.826 112 A HN 0.368 nan 8.150 nan 0.000 0.447 113 V N -0.113 119.678 119.914 -0.205 0.000 2.324 113 V HA -0.371 3.749 4.120 0.000 0.000 0.250 113 V C 2.677 178.668 176.094 -0.172 0.000 1.060 113 V CA 2.462 64.671 62.300 -0.152 0.000 1.042 113 V CB -0.697 31.101 31.823 -0.042 0.000 0.650 113 V HN 0.592 nan 8.190 nan 0.000 0.450 114 M N -1.800 117.695 119.600 -0.174 0.000 2.117 114 M HA -0.186 4.294 4.480 0.000 0.000 0.262 114 M C 2.334 178.362 176.300 -0.454 0.000 1.065 114 M CA 1.664 56.798 55.300 -0.277 0.000 1.114 114 M CB -0.393 32.241 32.600 0.057 0.000 1.361 114 M HN 0.259 nan 8.290 nan 0.000 0.408 115 M N 0.076 119.459 119.600 -0.362 0.000 2.080 115 M HA -0.125 4.355 4.480 0.000 0.000 0.260 115 M C 2.391 178.456 176.300 -0.392 0.000 1.068 115 M CA 1.986 57.069 55.300 -0.362 0.000 1.109 115 M CB -1.979 30.387 32.600 -0.391 0.000 1.342 115 M HN 0.413 nan 8.290 nan 0.000 0.405 116 G N -0.297 108.380 108.800 -0.205 0.000 2.446 116 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 116 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 116 G C 1.662 176.448 174.900 -0.191 0.000 1.168 116 G CA 1.175 46.111 45.100 -0.273 0.000 0.771 116 G HN 0.358 nan 8.290 nan 0.000 0.551 117 V N 0.705 120.501 119.914 -0.196 0.000 2.295 117 V HA -0.195 3.925 4.120 0.000 0.000 0.246 117 V C 2.592 178.365 176.094 -0.535 0.000 1.049 117 V CA 2.334 64.422 62.300 -0.353 0.000 1.024 117 V CB -0.484 30.976 31.823 -0.605 0.000 0.648 117 V HN 0.579 nan 8.190 nan 0.000 0.447 118 E N 0.382 120.070 120.200 -0.855 0.000 2.058 118 E HA -0.296 4.054 4.350 0.000 0.000 0.194 118 E C 2.205 178.496 176.600 -0.514 0.000 0.997 118 E CA 1.676 57.549 56.400 -0.878 0.000 0.801 118 E CB -0.311 28.733 29.700 -1.093 0.000 0.746 118 E HN 0.712 nan 8.360 nan 0.000 0.450 119 N N -0.365 118.009 118.700 -0.544 0.000 2.091 119 N HA -0.198 4.542 4.740 0.000 0.000 0.193 119 N C 1.838 177.124 175.510 -0.373 0.000 1.021 119 N CA 1.673 54.423 53.050 -0.499 0.000 0.862 119 N CB 0.133 38.101 38.487 -0.865 0.000 1.018 119 N HN 0.054 nan 8.380 nan 0.000 0.429 120 V N 1.895 121.584 119.914 -0.377 0.000 2.379 120 V HA -0.132 3.989 4.120 0.000 0.000 0.243 120 V C 2.175 178.134 176.094 -0.225 0.000 1.035 120 V CA 1.472 63.590 62.300 -0.302 0.000 1.035 120 V CB -0.432 31.160 31.823 -0.385 0.000 0.673 120 V HN 0.467 nan 8.190 nan 0.000 0.457 121 I N -1.201 119.244 120.570 -0.209 0.000 3.419 121 I HA 0.519 4.689 4.170 0.000 0.000 0.286 121 I C 0.928 176.998 176.117 -0.077 0.000 1.268 121 I CA 0.769 62.002 61.300 -0.111 0.000 1.414 121 I CB -0.393 37.587 38.000 -0.034 0.000 1.074 121 I HN 0.356 nan 8.210 nan 0.000 0.457 122 G N 1.763 110.489 108.800 -0.124 0.000 2.719 122 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 122 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 122 G C 0.398 175.277 174.900 -0.035 0.000 1.201 122 G CA -0.089 44.961 45.100 -0.082 0.000 0.768 122 G HN 0.479 nan 8.290 nan 0.000 0.629 123 S N 0.359 116.041 115.700 -0.031 0.000 2.402 123 S HA -0.102 4.368 4.470 0.000 0.000 0.229 123 S C 1.820 176.469 174.600 0.083 0.000 1.021 123 S CA 1.994 60.214 58.200 0.033 0.000 0.974 123 S CB -0.216 62.993 63.200 0.015 0.000 0.800 123 S HN 0.857 nan 8.310 nan 0.000 0.484 124 E N 1.364 121.594 120.200 0.050 0.000 2.048 124 E HA -0.070 4.280 4.350 0.000 0.000 0.202 124 E C 0.899 177.547 176.600 0.080 0.000 1.021 124 E CA 1.349 57.780 56.400 0.052 0.000 0.825 124 E CB -0.509 29.210 29.700 0.032 0.000 0.756 124 E HN 0.444 nan 8.360 nan 0.000 0.454 125 V N 0.556 120.528 119.914 0.096 0.000 2.326 125 V HA 0.479 4.600 4.120 0.000 0.000 0.281 125 V C -1.689 174.543 176.094 0.231 0.000 1.015 125 V CA -0.762 61.611 62.300 0.123 0.000 0.823 125 V CB 0.541 32.418 31.823 0.090 0.000 1.009 125 V HN 0.254 nan 8.190 nan 0.000 0.436 126 F N 6.104 126.090 119.950 0.061 0.000 3.483 126 F HA 0.372 4.899 4.527 0.000 0.000 0.393 126 F C -0.657 175.229 175.800 0.143 0.000 1.240 126 F CA -0.968 57.087 58.000 0.091 0.000 1.320 126 F CB 0.815 39.820 39.000 0.009 0.000 1.965 126 F HN 0.514 nan 8.300 nan 0.000 0.715 127 D N 4.618 124.896 120.400 -0.203 0.000 2.359 127 D HA -0.022 4.618 4.640 0.000 0.000 0.273 127 D C 1.020 177.057 176.300 -0.438 0.000 1.362 127 D CA 0.714 54.579 54.000 -0.226 0.000 1.010 127 D CB 1.008 41.767 40.800 -0.067 0.000 1.090 127 D HN 0.864 nan 8.370 nan 0.000 0.521 128 Q N 2.460 121.955 119.800 -0.509 0.000 2.123 128 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 128 Q C 0.472 176.414 176.000 -0.097 0.000 0.966 128 Q CA 0.740 56.318 55.803 -0.375 0.000 0.845 128 Q CB 0.367 29.019 28.738 -0.143 0.000 0.907 128 Q HN 0.427 nan 8.270 nan 0.000 0.439 129 D N -0.354 119.997 120.400 -0.082 0.000 2.392 129 D HA -0.053 4.587 4.640 0.000 0.000 0.228 129 D C 0.803 177.090 176.300 -0.023 0.000 1.003 129 D CA 0.757 54.735 54.000 -0.036 0.000 0.917 129 D CB 0.404 41.174 40.800 -0.049 0.000 0.890 129 D HN 0.345 nan 8.370 nan 0.000 0.532 130 A N -0.954 121.839 122.820 -0.044 0.000 1.993 130 A HA 0.120 4.441 4.320 0.000 0.000 0.202 130 A C 1.876 179.419 177.584 -0.067 0.000 1.461 130 A CA -0.229 51.762 52.037 -0.078 0.000 0.824 130 A CB -0.753 18.163 19.000 -0.140 0.000 1.024 130 A HN 0.124 nan 8.150 nan 0.000 0.507 131 W N 1.000 122.243 121.300 -0.096 0.000 2.332 131 W HA -0.149 4.511 4.660 0.000 0.000 0.321 131 W C 2.321 178.854 176.519 0.025 0.000 1.219 131 W CA 2.165 59.505 57.345 -0.009 0.000 1.277 131 W CB -0.164 29.323 29.460 0.045 0.000 1.161 131 W HN 0.331 nan 8.180 nan 0.000 0.476 132 K N 0.553 121.118 120.400 0.274 0.000 2.013 132 K HA -0.255 4.065 4.320 0.000 0.000 0.225 132 K C -0.468 176.216 176.600 0.140 0.000 1.056 132 K CA 2.792 59.196 56.287 0.196 0.000 0.971 132 K CB -1.779 30.807 32.500 0.144 0.000 0.731 132 K HN 0.009 nan 8.250 nan 0.000 0.450 133 P HA -0.124 nan 4.420 nan 0.000 0.215 133 P C 1.145 178.461 177.300 0.027 0.000 1.157 133 P CA 1.592 64.734 63.100 0.071 0.000 0.863 133 P CB -0.226 31.525 31.700 0.084 0.000 0.787 134 c N -0.582 118.014 118.600 -0.006 0.000 2.425 134 c HA -0.041 4.529 4.570 0.000 0.000 0.277 134 c C 3.080 177.151 174.090 -0.032 0.000 1.280 134 c CA 0.407 56.699 56.329 -0.062 0.000 1.744 134 c CB -1.970 40.440 42.510 -0.166 0.000 1.989 134 c HN 0.183 nan 8.230 nan 0.000 0.491 135 L N 0.971 122.224 121.223 0.049 0.000 2.093 135 L HA -0.130 4.210 4.340 0.000 0.000 0.208 135 L C 2.395 179.301 176.870 0.059 0.000 1.085 135 L CA 1.252 56.147 54.840 0.092 0.000 0.755 135 L CB -0.594 41.594 42.059 0.216 0.000 0.904 135 L HN 0.427 nan 8.230 nan 0.000 0.435 136 N N -0.346 118.387 118.700 0.054 0.000 2.120 136 N HA -0.154 4.586 4.740 0.000 0.000 0.188 136 N C 1.864 177.366 175.510 -0.013 0.000 1.024 136 N CA 1.294 54.360 53.050 0.026 0.000 0.852 136 N CB -0.382 38.120 38.487 0.025 0.000 1.003 136 N HN 0.120 nan 8.380 nan 0.000 0.424 137 V N 2.120 122.021 119.914 -0.022 0.000 2.324 137 V HA -0.233 3.887 4.120 0.000 0.000 0.250 137 V C 2.278 178.346 176.094 -0.044 0.000 1.060 137 V CA 1.387 63.661 62.300 -0.042 0.000 1.042 137 V CB -0.447 31.345 31.823 -0.051 0.000 0.650 137 V HN 0.255 nan 8.190 nan 0.000 0.450 138 I N -0.697 119.852 120.570 -0.035 0.000 2.202 138 I HA -0.201 3.969 4.170 0.000 0.000 0.242 138 I C 2.608 178.717 176.117 -0.014 0.000 1.091 138 I CA 1.796 63.078 61.300 -0.029 0.000 1.368 138 I CB -0.779 37.200 38.000 -0.035 0.000 1.058 138 I HN 0.272 nan 8.210 nan 0.000 0.410 139 T N 0.768 115.326 114.554 0.007 0.000 2.652 139 T HA -0.190 4.160 4.350 0.000 0.000 0.267 139 T C 1.607 176.193 174.700 -0.191 0.000 1.039 139 T CA 1.878 63.974 62.100 -0.006 0.000 1.153 139 T CB -0.517 68.393 68.868 0.070 0.000 0.863 139 T HN 0.388 nan 8.240 nan 0.000 0.428 140 N N 0.068 118.680 118.700 -0.146 0.000 2.348 140 N HA -0.079 4.661 4.740 0.000 0.000 0.185 140 N C 1.951 177.381 175.510 -0.134 0.000 1.019 140 N CA 0.607 53.560 53.050 -0.162 0.000 0.880 140 N CB -0.107 38.318 38.487 -0.104 0.000 0.965 140 N HN 0.407 nan 8.380 nan 0.000 0.437 141 G N 1.225 109.967 108.800 -0.097 0.000 2.395 141 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 141 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 141 G C 1.432 176.295 174.900 -0.062 0.000 1.177 141 G CA 0.136 45.198 45.100 -0.063 0.000 0.794 141 G HN 0.166 nan 8.290 nan 0.000 0.532 142 I N 0.438 120.970 120.570 -0.065 0.000 2.361 142 I HA -0.182 3.988 4.170 0.000 0.000 0.251 142 I C 2.771 178.825 176.117 -0.106 0.000 1.133 142 I CA 1.027 62.303 61.300 -0.040 0.000 1.413 142 I CB -0.222 37.783 38.000 0.009 0.000 1.073 142 I HN 0.159 nan 8.210 nan 0.000 0.424 143 Q N 1.443 121.081 119.800 -0.269 0.000 2.118 143 Q HA -0.109 4.231 4.340 0.000 0.000 0.211 143 Q C 0.982 176.904 176.000 -0.130 0.000 0.998 143 Q CA 1.947 57.555 55.803 -0.325 0.000 0.872 143 Q CB -0.308 28.233 28.738 -0.328 0.000 0.925 143 Q HN 0.623 nan 8.270 nan 0.000 0.414 144 G N 0.000 108.749 108.800 -0.086 0.000 5.446 144 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 144 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925