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 1mhd_1_B DATA FIRST_RESID 10 DATA SEQUENCE PIVKRLLGWK KGEQNGQEEK WCEKAVKSLV KKLKKTGQLD ELEKAITTQN DATA SEQUENCE VNTKCITIPR SLDGRLQVSH RKGLPHVIYC RLWRWPDLHS HHELRAMELc DATA SEQUENCE EFAFNMKKDE VcVNPYHYQR VET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.302 177.300 0.003 0.000 1.155 10 P CA 0.000 63.101 63.100 0.002 0.000 0.800 10 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 11 I N 0.790 121.357 120.570 -0.006 0.000 2.185 11 I HA -0.236 3.934 4.170 0.001 0.000 0.246 11 I C 2.122 178.237 176.117 -0.004 0.000 1.088 11 I CA 1.982 63.274 61.300 -0.014 0.000 1.347 11 I CB -0.485 37.498 38.000 -0.029 0.000 1.041 11 I HN 0.223 nan 8.210 nan 0.000 0.415 12 V N 0.962 120.882 119.914 0.009 0.000 2.233 12 V HA -0.329 3.792 4.120 0.001 0.000 0.247 12 V C 2.652 178.776 176.094 0.050 0.000 1.050 12 V CA 2.116 64.436 62.300 0.033 0.000 1.010 12 V CB -0.935 30.905 31.823 0.028 0.000 0.637 12 V HN 0.364 nan 8.190 nan 0.000 0.444 13 K N 0.101 120.524 120.400 0.038 0.000 2.103 13 K HA -0.150 4.170 4.320 0.001 0.000 0.207 13 K C 2.187 178.817 176.600 0.051 0.000 1.048 13 K CA 1.433 57.746 56.287 0.043 0.000 0.930 13 K CB -0.503 32.013 32.500 0.027 0.000 0.716 13 K HN 0.511 nan 8.250 nan 0.000 0.444 14 R N 0.451 120.978 120.500 0.044 0.000 2.064 14 R HA 0.014 4.354 4.340 0.001 0.000 0.228 14 R C 2.583 178.955 176.300 0.119 0.000 1.144 14 R CA 1.097 57.237 56.100 0.067 0.000 0.932 14 R CB -0.704 29.627 30.300 0.052 0.000 0.833 14 R HN 0.092 nan 8.270 nan 0.000 0.429 15 L N 1.071 122.318 121.223 0.039 0.000 2.081 15 L HA -0.219 4.122 4.340 0.001 0.000 0.212 15 L C 2.559 179.468 176.870 0.065 0.000 1.080 15 L CA 1.180 55.974 54.840 -0.077 0.000 0.754 15 L CB -0.515 41.431 42.059 -0.188 0.000 0.893 15 L HN 0.244 nan 8.230 nan 0.000 0.433 16 L N -0.418 120.905 121.223 0.167 0.000 2.083 16 L HA -0.137 4.204 4.340 0.001 0.000 0.209 16 L C 2.653 179.647 176.870 0.206 0.000 1.083 16 L CA 1.190 56.177 54.840 0.246 0.000 0.752 16 L CB -0.946 41.216 42.059 0.171 0.000 0.899 16 L HN 0.337 nan 8.230 nan 0.000 0.433 17 G N -0.376 108.504 108.800 0.132 0.000 2.505 17 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 17 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 17 G C 0.163 175.062 174.900 -0.002 0.000 1.145 17 G CA 0.249 45.362 45.100 0.022 0.000 0.761 17 G HN 0.392 nan 8.290 nan 0.000 0.571 18 W N 0.840 122.115 121.300 -0.041 0.000 1.606 18 W HA 0.557 5.218 4.660 0.001 0.000 0.455 18 W C 0.645 177.235 176.519 0.118 0.000 0.711 18 W CA -0.418 56.906 57.345 -0.035 0.000 1.876 18 W CB -0.329 29.021 29.460 -0.183 0.000 1.776 18 W HN 0.166 nan 8.180 nan 0.000 0.229 19 K N 1.451 122.021 120.400 0.283 0.000 4.522 19 K HA -0.282 4.038 4.320 0.001 0.000 0.478 19 K C 1.385 178.165 176.600 0.301 0.000 1.162 19 K CA 0.806 57.261 56.287 0.281 0.000 1.206 19 K CB -0.587 32.112 32.500 0.333 0.000 1.680 19 K HN 0.538 nan 8.250 nan 0.000 0.407 20 K N 0.604 121.126 120.400 0.204 0.000 2.015 20 K HA -0.143 4.177 4.320 0.001 0.000 0.220 20 K C 0.850 177.559 176.600 0.182 0.000 1.055 20 K CA 1.491 57.888 56.287 0.184 0.000 0.951 20 K CB -0.087 32.483 32.500 0.116 0.000 0.725 20 K HN 0.654 nan 8.250 nan 0.000 0.449 21 G N 0.687 109.573 108.800 0.144 0.000 1.834 21 G HA2 0.158 4.119 3.960 0.001 0.000 0.247 21 G HA3 0.158 4.119 3.960 0.001 0.000 0.247 21 G C -2.032 172.926 174.900 0.096 0.000 1.691 21 G CA -0.862 44.318 45.100 0.133 0.000 0.922 21 G HN 0.129 nan 8.290 nan 0.000 0.682 22 E N 1.201 121.447 120.200 0.077 0.000 2.249 22 E HA 0.743 5.094 4.350 0.001 0.000 0.280 22 E C 0.164 176.781 176.600 0.029 0.000 1.016 22 E CA 0.069 56.500 56.400 0.052 0.000 0.830 22 E CB 1.127 30.857 29.700 0.050 0.000 1.081 22 E HN 0.582 nan 8.360 nan 0.000 0.395 23 Q N 2.712 122.524 119.800 0.020 0.000 3.551 23 Q HA -0.065 4.275 4.340 0.001 0.000 0.124 23 Q C -1.696 174.310 176.000 0.009 0.000 0.972 23 Q CA -0.286 55.516 55.803 -0.001 0.000 1.257 23 Q CB -0.127 28.591 28.738 -0.033 0.000 1.579 23 Q HN 0.777 nan 8.270 nan 0.000 0.591 24 N N 1.814 120.516 118.700 0.003 0.000 2.470 24 N HA 0.521 5.261 4.740 0.001 0.000 0.268 24 N C 0.789 176.303 175.510 0.007 0.000 1.136 24 N CA 1.344 54.399 53.050 0.009 0.000 0.961 24 N CB 1.214 39.704 38.487 0.005 0.000 1.067 24 N HN 0.874 nan 8.380 nan 0.000 0.468 25 G N 1.893 110.704 108.800 0.019 0.000 2.456 25 G HA2 -0.252 3.708 3.960 0.001 0.000 0.204 25 G HA3 -0.252 3.708 3.960 0.001 0.000 0.204 25 G C 0.412 175.337 174.900 0.040 0.000 1.193 25 G CA -0.393 44.721 45.100 0.022 0.000 1.220 25 G HN 0.426 nan 8.290 nan 0.000 0.565 26 Q N 0.260 120.083 119.800 0.038 0.000 2.515 26 Q HA 0.086 4.426 4.340 0.001 0.000 0.215 26 Q C 2.102 178.168 176.000 0.109 0.000 0.983 26 Q CA 2.150 57.995 55.803 0.071 0.000 0.905 26 Q CB -0.124 28.648 28.738 0.056 0.000 0.961 26 Q HN 0.574 nan 8.270 nan 0.000 0.503 27 E N -0.127 120.116 120.200 0.071 0.000 2.047 27 E HA -0.203 4.147 4.350 0.001 0.000 0.191 27 E C 1.556 178.266 176.600 0.183 0.000 0.987 27 E CA 1.327 57.785 56.400 0.097 0.000 0.799 27 E CB -0.096 29.617 29.700 0.022 0.000 0.752 27 E HN 0.318 nan 8.360 nan 0.000 0.449 28 E N 0.789 121.066 120.200 0.129 0.000 2.118 28 E HA -0.217 4.134 4.350 0.001 0.000 0.195 28 E C 1.847 178.532 176.600 0.142 0.000 0.992 28 E CA 1.584 58.062 56.400 0.129 0.000 0.804 28 E CB -0.161 29.592 29.700 0.089 0.000 0.741 28 E HN 0.197 nan 8.360 nan 0.000 0.458 29 K N -1.129 119.355 120.400 0.141 0.000 2.057 29 K HA -0.161 4.159 4.320 0.001 0.000 0.206 29 K C 2.111 178.808 176.600 0.163 0.000 1.050 29 K CA 1.351 57.713 56.287 0.126 0.000 0.935 29 K CB -0.536 32.032 32.500 0.113 0.000 0.715 29 K HN 0.291 nan 8.250 nan 0.000 0.439 30 W N 1.079 122.391 121.300 0.020 0.000 2.363 30 W HA -0.230 4.430 4.660 0.000 0.000 0.296 30 W C 1.853 178.376 176.519 0.006 0.000 1.212 30 W CA 1.290 58.641 57.345 0.011 0.000 1.260 30 W CB -0.288 29.174 29.460 0.003 0.000 1.131 30 W HN 0.134 nan 8.180 nan 0.000 0.530 31 C N 0.008 119.500 119.300 0.320 0.000 2.422 31 C HA -0.176 4.284 4.460 0.001 0.000 0.279 31 C C 2.542 177.520 174.990 -0.021 0.000 1.305 31 C CA 1.574 60.677 59.018 0.140 0.000 1.757 31 C CB -1.415 26.460 27.740 0.225 0.000 1.962 31 C HN 0.532 nan 8.230 nan 0.000 0.499 32 E N 0.913 121.121 120.200 0.014 0.000 2.072 32 E HA -0.176 4.174 4.350 0.001 0.000 0.191 32 E C 2.031 178.584 176.600 -0.077 0.000 0.985 32 E CA 0.944 57.348 56.400 0.007 0.000 0.801 32 E CB 0.050 29.769 29.700 0.032 0.000 0.750 32 E HN 0.391 nan 8.360 nan 0.000 0.452 33 K N 0.403 120.701 120.400 -0.169 0.000 2.057 33 K HA -0.078 4.243 4.320 0.001 0.000 0.207 33 K C 2.051 178.455 176.600 -0.326 0.000 1.049 33 K CA 1.148 57.292 56.287 -0.238 0.000 0.931 33 K CB -0.544 31.778 32.500 -0.297 0.000 0.714 33 K HN 0.211 nan 8.250 nan 0.000 0.440 34 A N 0.960 123.445 122.820 -0.557 0.000 1.972 34 A HA -0.096 4.224 4.320 0.001 0.000 0.219 34 A C 2.411 179.949 177.584 -0.076 0.000 1.169 34 A CA 1.420 53.155 52.037 -0.504 0.000 0.635 34 A CB -0.428 18.000 19.000 -0.953 0.000 0.810 34 A HN 0.075 nan 8.150 nan 0.000 0.446 35 V N -0.204 119.694 119.914 -0.027 0.000 2.591 35 V HA -0.160 3.961 4.120 0.001 0.000 0.249 35 V C 2.321 178.432 176.094 0.029 0.000 1.053 35 V CA 1.794 64.155 62.300 0.101 0.000 1.068 35 V CB -0.541 31.406 31.823 0.206 0.000 0.689 35 V HN 0.476 nan 8.190 nan 0.000 0.462 36 K N 0.456 120.845 120.400 -0.019 0.000 2.063 36 K HA -0.153 4.168 4.320 0.001 0.000 0.208 36 K C 2.451 179.027 176.600 -0.039 0.000 1.048 36 K CA 1.810 58.079 56.287 -0.030 0.000 0.928 36 K CB -0.294 32.178 32.500 -0.046 0.000 0.713 36 K HN 0.440 nan 8.250 nan 0.000 0.442 37 S N 1.670 117.338 115.700 -0.054 0.000 2.348 37 S HA -0.166 4.304 4.470 0.001 0.000 0.221 37 S C 1.886 176.463 174.600 -0.038 0.000 1.033 37 S CA 1.076 59.251 58.200 -0.041 0.000 1.010 37 S CB -0.339 62.841 63.200 -0.034 0.000 0.891 37 S HN 0.174 nan 8.310 nan 0.000 0.442 38 L N 2.128 123.318 121.223 -0.055 0.000 1.989 38 L HA -0.094 4.247 4.340 0.001 0.000 0.211 38 L C 2.250 179.067 176.870 -0.088 0.000 1.071 38 L CA 1.651 56.410 54.840 -0.136 0.000 0.749 38 L CB -0.764 41.086 42.059 -0.347 0.000 0.890 38 L HN 0.153 nan 8.230 nan 0.000 0.431 39 V N -0.154 119.727 119.914 -0.054 0.000 2.343 39 V HA -0.331 3.790 4.120 0.001 0.000 0.247 39 V C 2.620 178.690 176.094 -0.040 0.000 1.051 39 V CA 2.157 64.432 62.300 -0.042 0.000 1.036 39 V CB -0.851 30.959 31.823 -0.022 0.000 0.654 39 V HN 0.545 nan 8.190 nan 0.000 0.451 40 K N 0.371 120.750 120.400 -0.035 0.000 2.057 40 K HA -0.219 4.102 4.320 0.001 0.000 0.207 40 K C 2.211 178.792 176.600 -0.032 0.000 1.049 40 K CA 1.604 57.873 56.287 -0.030 0.000 0.931 40 K CB -0.090 32.394 32.500 -0.028 0.000 0.714 40 K HN 0.460 nan 8.250 nan 0.000 0.440 41 K N 0.516 120.895 120.400 -0.036 0.000 2.057 41 K HA -0.078 4.243 4.320 0.001 0.000 0.206 41 K C 2.226 178.802 176.600 -0.041 0.000 1.050 41 K CA 1.180 57.447 56.287 -0.034 0.000 0.935 41 K CB -0.137 32.344 32.500 -0.031 0.000 0.715 41 K HN 0.158 nan 8.250 nan 0.000 0.439 42 L N 1.380 122.571 121.223 -0.052 0.000 2.046 42 L HA -0.182 4.158 4.340 0.001 0.000 0.208 42 L C 2.412 179.253 176.870 -0.048 0.000 1.077 42 L CA 1.316 56.122 54.840 -0.057 0.000 0.747 42 L CB -0.415 41.602 42.059 -0.069 0.000 0.896 42 L HN 0.169 nan 8.230 nan 0.000 0.432 43 K N 0.556 120.931 120.400 -0.041 0.000 2.020 43 K HA -0.225 4.096 4.320 0.001 0.000 0.212 43 K C 2.097 178.679 176.600 -0.030 0.000 1.050 43 K CA 1.667 57.934 56.287 -0.035 0.000 0.929 43 K CB -0.141 32.341 32.500 -0.029 0.000 0.714 43 K HN 0.259 nan 8.250 nan 0.000 0.443 44 K N -0.059 120.324 120.400 -0.028 0.000 2.160 44 K HA -0.144 4.177 4.320 0.001 0.000 0.206 44 K C 1.804 178.389 176.600 -0.025 0.000 1.047 44 K CA 1.872 58.145 56.287 -0.023 0.000 0.930 44 K CB -0.161 32.327 32.500 -0.021 0.000 0.720 44 K HN 0.373 nan 8.250 nan 0.000 0.450 45 T N -3.099 111.436 114.554 -0.032 0.000 3.054 45 T HA 0.249 4.599 4.350 0.001 0.000 0.255 45 T C 0.861 175.538 174.700 -0.037 0.000 1.035 45 T CA 0.016 62.095 62.100 -0.034 0.000 0.941 45 T CB 0.780 69.622 68.868 -0.043 0.000 1.026 45 T HN 0.265 nan 8.240 nan 0.000 0.533 46 G N 2.134 110.911 108.800 -0.037 0.000 2.359 46 G HA2 -0.238 3.723 3.960 0.001 0.000 0.298 46 G HA3 -0.238 3.723 3.960 0.001 0.000 0.298 46 G C 0.138 175.011 174.900 -0.046 0.000 1.030 46 G CA 0.299 45.377 45.100 -0.038 0.000 1.149 46 G HN 0.615 nan 8.290 nan 0.000 0.512 47 Q N -0.694 119.074 119.800 -0.055 0.000 2.113 47 Q HA 0.316 4.656 4.340 0.001 0.000 0.225 47 Q C 2.299 178.255 176.000 -0.072 0.000 0.786 47 Q CA -0.539 55.225 55.803 -0.064 0.000 0.989 47 Q CB 0.434 29.128 28.738 -0.074 0.000 1.174 47 Q HN 0.499 nan 8.270 nan 0.000 0.470 48 L N 1.303 122.486 121.223 -0.067 0.000 2.127 48 L HA -0.219 4.122 4.340 0.001 0.000 0.211 48 L C 1.172 177.990 176.870 -0.088 0.000 1.089 48 L CA 1.690 56.485 54.840 -0.075 0.000 0.757 48 L CB 0.009 42.030 42.059 -0.062 0.000 0.899 48 L HN 0.328 nan 8.230 nan 0.000 0.434 49 D N -0.366 119.988 120.400 -0.077 0.000 2.149 49 D HA -0.184 4.457 4.640 0.001 0.000 0.201 49 D C 1.885 178.127 176.300 -0.097 0.000 0.972 49 D CA 1.347 55.297 54.000 -0.083 0.000 0.835 49 D CB 0.060 40.821 40.800 -0.065 0.000 0.966 49 D HN 0.643 nan 8.370 nan 0.000 0.476 50 E N 0.903 121.050 120.200 -0.088 0.000 2.268 50 E HA -0.100 4.250 4.350 0.001 0.000 0.195 50 E C 2.279 178.809 176.600 -0.117 0.000 0.995 50 E CA 0.321 56.666 56.400 -0.092 0.000 0.836 50 E CB -0.292 29.364 29.700 -0.072 0.000 0.763 50 E HN 0.241 nan 8.360 nan 0.000 0.491 51 L N 1.041 122.189 121.223 -0.126 0.000 2.044 51 L HA -0.115 4.225 4.340 0.001 0.000 0.205 51 L C 2.562 179.293 176.870 -0.230 0.000 1.075 51 L CA 1.656 56.406 54.840 -0.151 0.000 0.747 51 L CB -0.230 41.748 42.059 -0.136 0.000 0.903 51 L HN 0.216 nan 8.230 nan 0.000 0.435 52 E N 0.146 120.216 120.200 -0.217 0.000 2.070 52 E HA -0.330 4.020 4.350 0.001 0.000 0.197 52 E C 2.202 178.633 176.600 -0.283 0.000 1.004 52 E CA 1.832 58.080 56.400 -0.254 0.000 0.805 52 E CB 0.013 29.612 29.700 -0.168 0.000 0.744 52 E HN 0.335 nan 8.360 nan 0.000 0.451 53 K N 0.096 120.367 120.400 -0.214 0.000 1.985 53 K HA -0.187 4.133 4.320 0.001 0.000 0.210 53 K C 2.116 178.548 176.600 -0.280 0.000 1.047 53 K CA 1.363 57.523 56.287 -0.212 0.000 0.932 53 K CB -0.265 32.147 32.500 -0.146 0.000 0.716 53 K HN 0.133 nan 8.250 nan 0.000 0.439 54 A N 1.590 124.264 122.820 -0.242 0.000 1.892 54 A HA -0.180 4.141 4.320 0.001 0.000 0.218 54 A C 2.087 179.458 177.584 -0.355 0.000 1.188 54 A CA 1.637 53.528 52.037 -0.243 0.000 0.631 54 A CB -0.576 18.368 19.000 -0.093 0.000 0.822 54 A HN 0.358 nan 8.150 nan 0.000 0.447 55 I N 0.611 120.944 120.570 -0.396 0.000 2.252 55 I HA -0.182 3.988 4.170 0.001 0.000 0.245 55 I C 2.849 178.346 176.117 -1.033 0.000 1.102 55 I CA 2.232 63.189 61.300 -0.572 0.000 1.385 55 I CB -1.856 35.617 38.000 -0.877 0.000 1.064 55 I HN 0.603 nan 8.210 nan 0.000 0.414 56 T N -1.482 112.422 114.554 -1.084 0.000 2.698 56 T HA -0.135 4.215 4.350 0.001 0.000 0.260 56 T C 1.899 176.196 174.700 -0.671 0.000 1.044 56 T CA 1.912 63.258 62.100 -1.257 0.000 1.149 56 T CB -1.190 67.306 68.868 -0.619 0.000 0.864 56 T HN 0.400 nan 8.240 nan 0.000 0.419 57 T N -0.144 114.147 114.554 -0.438 0.000 3.035 57 T HA -0.022 4.328 4.350 0.001 0.000 0.268 57 T C 1.150 175.624 174.700 -0.377 0.000 1.109 57 T CA 1.070 62.992 62.100 -0.297 0.000 1.119 57 T CB -0.853 67.886 68.868 -0.215 0.000 0.900 57 T HN 0.672 nan 8.240 nan 0.000 0.503 58 Q N 0.090 119.504 119.800 -0.643 0.000 2.480 58 Q HA -0.185 4.156 4.340 0.001 0.000 0.265 58 Q C -0.404 175.160 176.000 -0.727 0.000 1.072 58 Q CA 0.504 55.655 55.803 -1.086 0.000 1.018 58 Q CB -2.278 26.064 28.738 -0.661 0.000 1.433 58 Q HN 0.570 nan 8.270 nan 0.000 0.513 59 N N 0.376 118.812 118.700 -0.439 0.000 2.399 59 N HA 0.147 4.887 4.740 0.001 0.000 0.259 59 N C 0.872 176.332 175.510 -0.083 0.000 1.160 59 N CA 0.216 53.149 53.050 -0.196 0.000 0.946 59 N CB 1.068 39.476 38.487 -0.132 0.000 1.156 59 N HN 0.079 nan 8.380 nan 0.000 0.489 60 V N 2.286 122.216 119.914 0.026 0.000 2.392 60 V HA -0.240 3.880 4.120 0.001 0.000 0.249 60 V C 0.998 177.218 176.094 0.211 0.000 1.059 60 V CA 1.589 64.004 62.300 0.190 0.000 1.051 60 V CB -0.774 31.154 31.823 0.176 0.000 0.658 60 V HN 0.815 nan 8.190 nan 0.000 0.455 61 N N 1.267 120.032 118.700 0.109 0.000 3.331 61 N HA 0.045 4.786 4.740 0.001 0.000 0.303 61 N C -0.055 175.525 175.510 0.117 0.000 1.326 61 N CA 0.008 53.125 53.050 0.111 0.000 1.207 61 N CB -0.298 38.215 38.487 0.044 0.000 1.477 61 N HN 0.520 nan 8.380 nan 0.000 0.541 62 T N -1.782 112.885 114.554 0.189 0.000 2.936 62 T HA 0.475 4.825 4.350 0.001 0.000 0.282 62 T C 0.357 175.153 174.700 0.160 0.000 1.003 62 T CA -0.838 61.316 62.100 0.089 0.000 1.005 62 T CB 1.266 70.128 68.868 -0.011 0.000 1.097 62 T HN -0.014 nan 8.240 nan 0.000 0.532 63 K N -0.182 120.260 120.400 0.069 0.000 2.187 63 K HA 0.325 4.645 4.320 0.001 0.000 0.247 63 K C -0.224 176.426 176.600 0.083 0.000 1.019 63 K CA -0.434 55.908 56.287 0.092 0.000 0.893 63 K CB 0.164 32.681 32.500 0.029 0.000 1.025 63 K HN 0.648 nan 8.250 nan 0.000 0.500 64 C N 2.265 121.648 119.300 0.138 0.000 2.555 64 C HA 0.236 4.697 4.460 0.001 0.000 0.385 64 C C 0.014 174.964 174.990 -0.067 0.000 1.296 64 C CA -0.584 58.486 59.018 0.086 0.000 1.757 64 C CB -1.325 26.526 27.740 0.184 0.000 2.445 64 C HN 0.442 nan 8.230 nan 0.000 0.571 65 I N 4.867 125.379 120.570 -0.097 0.000 2.379 65 I HA 0.199 4.370 4.170 0.001 0.000 0.290 65 I C 0.894 176.955 176.117 -0.093 0.000 1.063 65 I CA 1.094 62.336 61.300 -0.096 0.000 1.351 65 I CB 0.654 38.604 38.000 -0.084 0.000 1.410 65 I HN 0.570 nan 8.210 nan 0.000 0.505 66 T N 6.966 121.434 114.554 -0.144 0.000 2.855 66 T HA 0.684 5.034 4.350 0.001 0.000 0.281 66 T C -0.637 174.005 174.700 -0.096 0.000 1.007 66 T CA -0.323 61.677 62.100 -0.167 0.000 1.009 66 T CB 1.075 69.700 68.868 -0.406 0.000 0.983 66 T HN 0.144 nan 8.240 nan 0.000 0.455 67 I N 4.826 125.377 120.570 -0.032 0.000 2.608 67 I HA 0.441 4.612 4.170 0.001 0.000 0.295 67 I C -2.408 173.731 176.117 0.038 0.000 1.049 67 I CA -2.572 58.731 61.300 0.006 0.000 1.063 67 I CB 2.386 40.408 38.000 0.037 0.000 1.248 67 I HN 0.379 nan 8.210 nan 0.000 0.424 68 P HA 0.187 nan 4.420 nan 0.000 0.268 68 P C -1.120 176.225 177.300 0.076 0.000 1.204 68 P CA -0.350 62.779 63.100 0.050 0.000 0.768 68 P CB 0.313 32.033 31.700 0.033 0.000 0.842 69 R N 1.741 122.291 120.500 0.084 0.000 2.546 69 R HA 0.672 5.013 4.340 0.001 0.000 0.266 69 R C -0.402 175.934 176.300 0.061 0.000 1.086 69 R CA -0.520 55.634 56.100 0.089 0.000 1.160 69 R CB 0.493 30.837 30.300 0.072 0.000 1.138 69 R HN 0.490 nan 8.270 nan 0.000 0.567 70 S N 1.343 117.080 115.700 0.061 0.000 2.648 70 S HA 0.290 4.761 4.470 0.001 0.000 0.305 70 S C 1.009 175.627 174.600 0.030 0.000 1.094 70 S CA -1.079 57.147 58.200 0.044 0.000 0.983 70 S CB 1.323 64.553 63.200 0.049 0.000 1.101 70 S HN 0.488 nan 8.310 nan 0.000 0.514 71 L N 1.877 123.113 121.223 0.022 0.000 1.991 71 L HA -0.166 4.175 4.340 0.001 0.000 0.221 71 L C 2.259 179.137 176.870 0.012 0.000 1.079 71 L CA 2.624 57.472 54.840 0.013 0.000 0.778 71 L CB -1.802 40.264 42.059 0.013 0.000 0.893 71 L HN 1.002 nan 8.230 nan 0.000 0.437 72 D N -1.771 118.642 120.400 0.023 0.000 2.347 72 D HA 0.035 4.676 4.640 0.001 0.000 0.215 72 D C 1.583 177.911 176.300 0.048 0.000 0.976 72 D CA 0.958 54.975 54.000 0.028 0.000 0.884 72 D CB -0.255 40.562 40.800 0.028 0.000 0.915 72 D HN 0.438 nan 8.370 nan 0.000 0.526 73 G N 0.041 108.879 108.800 0.063 0.000 2.159 73 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 73 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 73 G C 0.304 175.308 174.900 0.174 0.000 0.977 73 G CA 0.087 45.269 45.100 0.136 0.000 0.652 73 G HN 0.474 nan 8.290 nan 0.000 0.531 74 R N -0.892 119.662 120.500 0.089 0.000 2.549 74 R HA 0.767 5.108 4.340 0.001 0.000 0.267 74 R C -0.470 175.859 176.300 0.049 0.000 1.045 74 R CA -0.710 55.419 56.100 0.049 0.000 1.115 74 R CB 1.252 31.565 30.300 0.022 0.000 1.121 74 R HN 0.271 nan 8.270 nan 0.000 0.543 75 L N 0.552 121.790 121.223 0.026 0.000 2.381 75 L HA 0.313 4.654 4.340 0.001 0.000 0.268 75 L C -1.132 175.757 176.870 0.031 0.000 0.997 75 L CA -0.281 54.578 54.840 0.032 0.000 0.818 75 L CB 2.033 44.109 42.059 0.029 0.000 1.310 75 L HN 0.549 nan 8.230 nan 0.000 0.416 76 Q N 3.314 123.135 119.800 0.035 0.000 2.316 76 Q HA 0.738 5.078 4.340 0.001 0.000 0.264 76 Q C -2.008 174.012 176.000 0.034 0.000 0.987 76 Q CA -0.684 55.150 55.803 0.052 0.000 0.852 76 Q CB 1.957 30.720 28.738 0.042 0.000 1.287 76 Q HN 0.627 nan 8.270 nan 0.000 0.448 77 V N 3.237 123.200 119.914 0.081 0.000 2.638 77 V HA 0.265 4.386 4.120 0.001 0.000 0.306 77 V C 0.594 176.751 176.094 0.104 0.000 1.052 77 V CA 0.359 62.633 62.300 -0.042 0.000 0.885 77 V CB 1.470 33.089 31.823 -0.339 0.000 0.999 77 V HN 1.090 nan 8.190 nan 0.000 0.424 78 S N 3.525 119.204 115.700 -0.034 0.000 2.489 78 S HA -0.381 4.089 4.470 0.001 0.000 0.243 78 S C 0.773 175.292 174.600 -0.135 0.000 1.283 78 S CA 3.221 61.420 58.200 -0.001 0.000 1.635 78 S CB -0.910 62.462 63.200 0.287 0.000 2.140 78 S HN 1.344 nan 8.310 nan 0.000 0.658 79 H N -1.796 117.378 119.070 0.174 0.000 1.799 79 H HA 0.145 4.701 4.556 0.000 0.000 0.115 79 H C 0.160 175.549 175.328 0.101 0.000 0.946 79 H CA 0.075 56.190 56.048 0.112 0.000 0.415 79 H CB -0.060 29.754 29.762 0.086 0.000 0.319 79 H HN 0.231 nan 8.280 nan 0.000 0.210 80 R N 1.675 122.346 120.500 0.285 0.000 2.562 80 R HA 0.538 4.878 4.340 0.001 0.000 0.298 80 R C -0.817 175.584 176.300 0.168 0.000 0.961 80 R CA -0.626 55.587 56.100 0.188 0.000 0.881 80 R CB 2.288 32.675 30.300 0.145 0.000 1.159 80 R HN 0.008 nan 8.270 nan 0.000 0.450 81 K N 0.219 120.666 120.400 0.078 0.000 2.207 81 K HA 0.688 5.008 4.320 0.001 0.000 0.255 81 K C -0.529 176.077 176.600 0.009 0.000 0.941 81 K CA -0.400 55.917 56.287 0.050 0.000 0.825 81 K CB 2.138 34.657 32.500 0.032 0.000 1.119 81 K HN 0.807 nan 8.250 nan 0.000 0.430 82 G N 1.512 110.305 108.800 -0.012 0.000 2.506 82 G HA2 0.300 4.260 3.960 0.001 0.000 0.292 82 G HA3 0.300 4.260 3.960 0.001 0.000 0.292 82 G C -1.741 173.082 174.900 -0.129 0.000 1.425 82 G CA -0.976 44.077 45.100 -0.079 0.000 0.788 82 G HN 0.442 nan 8.290 nan 0.000 0.490 83 L N 1.368 122.439 121.223 -0.254 0.000 2.331 83 L HA 0.270 4.610 4.340 0.001 0.000 0.278 83 L C -1.339 175.283 176.870 -0.414 0.000 1.106 83 L CA -1.634 52.969 54.840 -0.395 0.000 0.824 83 L CB 1.869 43.481 42.059 -0.745 0.000 1.142 83 L HN 0.333 nan 8.230 nan 0.000 0.443 84 P HA -0.247 nan 4.420 nan 0.000 0.214 84 P C 1.307 178.538 177.300 -0.116 0.000 1.172 84 P CA 1.888 64.958 63.100 -0.050 0.000 0.925 84 P CB -0.059 31.741 31.700 0.166 0.000 0.793 85 H N -2.082 116.867 119.070 -0.203 0.000 2.457 85 H HA -0.055 4.502 4.556 0.001 0.000 0.297 85 H C 1.456 176.570 175.328 -0.357 0.000 1.092 85 H CA 0.991 56.851 56.048 -0.313 0.000 1.309 85 H CB -1.429 27.974 29.762 -0.598 0.000 1.382 85 H HN -0.044 nan 8.280 nan 0.000 0.535 86 V N 1.005 120.526 119.914 -0.655 0.000 2.488 86 V HA -0.145 3.976 4.120 0.001 0.000 0.246 86 V C 2.528 178.427 176.094 -0.324 0.000 1.046 86 V CA 1.518 63.568 62.300 -0.416 0.000 1.053 86 V CB -0.427 31.133 31.823 -0.438 0.000 0.679 86 V HN 0.436 nan 8.190 nan 0.000 0.458 87 I N -0.772 119.545 120.570 -0.422 0.000 2.163 87 I HA -0.284 3.887 4.170 0.001 0.000 0.243 87 I C 2.399 178.113 176.117 -0.672 0.000 1.085 87 I CA 2.019 63.014 61.300 -0.509 0.000 1.347 87 I CB -0.409 37.162 38.000 -0.714 0.000 1.044 87 I HN 0.298 nan 8.210 nan 0.000 0.408 88 Y N -0.505 119.623 120.300 -0.287 0.000 2.314 88 Y HA -0.093 4.457 4.550 0.001 0.000 0.294 88 Y C 2.702 178.357 175.900 -0.409 0.000 1.119 88 Y CA 0.402 58.226 58.100 -0.460 0.000 1.179 88 Y CB -1.085 37.131 38.460 -0.406 0.000 1.025 88 Y HN 0.197 nan 8.280 nan 0.000 0.541 89 C N -0.005 119.194 119.300 -0.168 0.000 2.425 89 C HA -0.141 4.320 4.460 0.001 0.000 0.277 89 C C 2.830 177.696 174.990 -0.205 0.000 1.280 89 C CA 1.090 59.981 59.018 -0.211 0.000 1.744 89 C CB -0.930 26.789 27.740 -0.034 0.000 1.989 89 C HN 0.501 nan 8.230 nan 0.000 0.491 90 R N 0.406 120.829 120.500 -0.128 0.000 2.148 90 R HA -0.019 4.321 4.340 0.001 0.000 0.223 90 R C 2.069 178.294 176.300 -0.124 0.000 1.088 90 R CA 0.999 57.059 56.100 -0.068 0.000 0.985 90 R CB -0.264 29.994 30.300 -0.070 0.000 0.880 90 R HN 0.513 nan 8.270 nan 0.000 0.451 91 L N -0.519 120.542 121.223 -0.269 0.000 2.068 91 L HA -0.070 4.270 4.340 0.001 0.000 0.204 91 L C 1.038 177.776 176.870 -0.219 0.000 1.076 91 L CA 0.795 55.425 54.840 -0.351 0.000 0.753 91 L CB -0.013 41.579 42.059 -0.778 0.000 0.910 91 L HN 0.331 nan 8.230 nan 0.000 0.439 92 W N -0.724 120.548 121.300 -0.045 0.000 2.991 92 W HA 0.256 4.916 4.660 0.001 0.000 0.391 92 W C 1.540 177.917 176.519 -0.236 0.000 1.054 92 W CA -0.365 56.937 57.345 -0.072 0.000 1.856 92 W CB -0.033 29.396 29.460 -0.051 0.000 1.132 92 W HN 0.145 nan 8.180 nan 0.000 0.601 93 R N -1.461 118.881 120.500 -0.264 0.000 4.770 93 R HA 0.100 4.440 4.340 0.001 0.000 0.106 93 R C -0.126 175.815 176.300 -0.598 0.000 0.672 93 R CA 0.571 56.247 56.100 -0.707 0.000 1.062 93 R CB 0.390 29.701 30.300 -1.648 0.000 1.509 93 R HN -0.105 nan 8.270 nan 0.000 0.407 94 W N 4.590 125.891 121.300 0.001 0.000 2.453 94 W HA 0.382 5.042 4.660 0.000 0.000 0.298 94 W C -2.119 174.378 176.519 -0.035 0.000 0.983 94 W CA -2.274 55.061 57.345 -0.018 0.000 1.600 94 W CB 0.845 30.279 29.460 -0.044 0.000 1.430 94 W HN 0.069 nan 8.180 nan 0.000 0.422 95 P HA -0.180 nan 4.420 nan 0.000 0.228 95 P C 1.018 178.363 177.300 0.075 0.000 1.151 95 P CA 1.371 64.520 63.100 0.082 0.000 0.770 95 P CB 0.506 32.251 31.700 0.074 0.000 0.786 96 D N -0.440 120.012 120.400 0.086 0.000 2.289 96 D HA -0.035 4.605 4.640 0.001 0.000 0.207 96 D C 0.738 176.981 176.300 -0.094 0.000 0.966 96 D CA -0.134 53.876 54.000 0.016 0.000 0.868 96 D CB -0.396 40.392 40.800 -0.020 0.000 0.943 96 D HN -0.009 nan 8.370 nan 0.000 0.514 97 L N 2.419 123.623 121.223 -0.031 0.000 2.848 97 L HA -0.174 4.166 4.340 0.001 0.000 0.286 97 L C 1.133 177.982 176.870 -0.035 0.000 1.150 97 L CA 0.569 55.365 54.840 -0.073 0.000 0.958 97 L CB 0.089 42.188 42.059 0.067 0.000 1.322 97 L HN 0.076 nan 8.230 nan 0.000 0.469 98 H N 1.814 120.867 119.070 -0.029 0.000 2.329 98 H HA 0.204 4.761 4.556 0.001 0.000 0.306 98 H C 1.080 176.378 175.328 -0.050 0.000 1.062 98 H CA 0.936 56.961 56.048 -0.039 0.000 1.364 98 H CB -0.059 29.683 29.762 -0.033 0.000 1.409 98 H HN 0.725 nan 8.280 nan 0.000 0.519 99 S N -0.400 115.337 115.700 0.061 0.000 2.794 99 S HA 0.181 4.651 4.470 0.001 0.000 0.299 99 S C 0.304 174.851 174.600 -0.087 0.000 1.179 99 S CA -0.456 57.731 58.200 -0.022 0.000 0.838 99 S CB 1.102 64.273 63.200 -0.048 0.000 1.206 99 S HN 0.553 nan 8.310 nan 0.000 0.523 100 H N -1.343 117.593 119.070 -0.224 0.000 2.547 100 H HA 0.425 4.981 4.556 0.001 0.000 0.274 100 H C 0.944 176.166 175.328 -0.177 0.000 1.024 100 H CA 0.714 56.638 56.048 -0.207 0.000 1.155 100 H CB -0.673 28.936 29.762 -0.255 0.000 1.344 100 H HN 0.718 nan 8.280 nan 0.000 0.598 101 H N 0.402 119.311 119.070 -0.268 0.000 2.553 101 H HA 0.092 4.649 4.556 0.001 0.000 0.276 101 H C 1.038 176.311 175.328 -0.093 0.000 0.979 101 H CA 0.419 56.351 56.048 -0.194 0.000 1.268 101 H CB 0.613 30.244 29.762 -0.219 0.000 1.450 101 H HN 0.556 nan 8.280 nan 0.000 0.527 102 E N 0.739 120.937 120.200 -0.005 0.000 2.416 102 E HA 0.058 4.408 4.350 0.001 0.000 0.189 102 E C -0.648 175.897 176.600 -0.092 0.000 1.091 102 E CA 0.144 56.501 56.400 -0.073 0.000 0.889 102 E CB 0.492 30.106 29.700 -0.143 0.000 1.015 102 E HN 0.170 nan 8.360 nan 0.000 0.479 103 L N 0.515 121.742 121.223 0.007 0.000 2.371 103 L HA 0.530 4.870 4.340 0.001 0.000 0.262 103 L C -0.789 176.177 176.870 0.160 0.000 1.006 103 L CA -0.860 54.028 54.840 0.080 0.000 0.818 103 L CB 2.020 44.160 42.059 0.135 0.000 1.354 103 L HN -0.188 nan 8.230 nan 0.000 0.415 104 R N 1.268 121.906 120.500 0.230 0.000 2.536 104 R HA 0.791 5.131 4.340 0.001 0.000 0.269 104 R C -0.969 175.461 176.300 0.217 0.000 1.113 104 R CA -0.152 56.076 56.100 0.214 0.000 0.948 104 R CB 1.470 31.840 30.300 0.116 0.000 1.237 104 R HN 0.787 nan 8.270 nan 0.000 0.441 105 A N 3.205 126.100 122.820 0.124 0.000 2.364 105 A HA 0.315 4.635 4.320 0.001 0.000 0.258 105 A C 0.271 177.809 177.584 -0.076 0.000 1.131 105 A CA 0.197 52.152 52.037 -0.136 0.000 0.800 105 A CB 0.216 19.107 19.000 -0.181 0.000 1.086 105 A HN 0.757 nan 8.150 nan 0.000 0.508 106 M N -0.650 118.865 119.600 -0.142 0.000 2.778 106 M HA 0.169 4.649 4.480 0.001 0.000 0.359 106 M C 0.200 176.440 176.300 -0.101 0.000 1.216 106 M CA 0.271 55.518 55.300 -0.089 0.000 0.935 106 M CB -0.090 32.464 32.600 -0.077 0.000 1.330 106 M HN 0.965 nan 8.290 nan 0.000 0.516 107 E N -0.475 119.672 120.200 -0.088 0.000 4.586 107 E HA -0.287 4.063 4.350 0.001 0.000 0.271 107 E C 1.064 177.604 176.600 -0.100 0.000 0.767 107 E CA 1.889 58.245 56.400 -0.073 0.000 1.491 107 E CB -1.396 28.274 29.700 -0.049 0.000 1.758 107 E HN 0.742 nan 8.360 nan 0.000 0.398 108 L N -1.769 119.358 121.223 -0.160 0.000 2.567 108 L HA 0.363 4.703 4.340 0.001 0.000 0.225 108 L C 0.939 177.679 176.870 -0.217 0.000 1.119 108 L CA -0.212 54.522 54.840 -0.176 0.000 0.871 108 L CB 0.503 42.438 42.059 -0.206 0.000 1.036 108 L HN 0.080 nan 8.230 nan 0.000 0.459 109 c N 2.069 120.527 118.600 -0.236 0.000 2.281 109 c HA 0.209 4.779 4.570 0.001 0.000 0.336 109 c C 1.737 175.832 174.090 0.009 0.000 1.217 109 c CA -0.311 55.956 56.329 -0.103 0.000 1.730 109 c CB 0.278 42.718 42.510 -0.117 0.000 2.338 109 c HN 0.534 nan 8.230 nan 0.000 0.521 110 E N 2.486 122.747 120.200 0.101 0.000 2.072 110 E HA -0.096 4.254 4.350 0.001 0.000 0.190 110 E C 0.066 176.594 176.600 -0.119 0.000 0.982 110 E CA 1.377 57.747 56.400 -0.050 0.000 0.803 110 E CB 0.045 29.650 29.700 -0.159 0.000 0.755 110 E HN 0.769 nan 8.360 nan 0.000 0.453 111 F N 0.356 120.332 119.950 0.043 0.000 2.974 111 F HA 0.315 4.843 4.527 0.000 0.000 0.292 111 F C 0.884 176.749 175.800 0.108 0.000 1.209 111 F CA -0.455 57.585 58.000 0.067 0.000 1.366 111 F CB 0.117 39.167 39.000 0.084 0.000 1.033 111 F HN -0.122 nan 8.300 nan 0.000 0.516 112 A N -0.244 122.703 122.820 0.212 0.000 2.190 112 A HA 0.076 4.396 4.320 0.001 0.000 0.226 112 A C 1.363 179.140 177.584 0.321 0.000 1.402 112 A CA 0.215 52.371 52.037 0.198 0.000 1.288 112 A CB -1.739 17.283 19.000 0.037 0.000 0.833 112 A HN 0.674 nan 8.150 nan 0.000 0.564 113 F N -1.311 118.725 119.950 0.144 0.000 2.666 113 F HA -0.387 4.140 4.527 0.000 0.000 0.547 113 F C 0.942 176.789 175.800 0.079 0.000 0.517 113 F CA 2.283 60.340 58.000 0.095 0.000 0.821 113 F CB -1.013 37.950 39.000 -0.061 0.000 1.627 113 F HN 0.454 nan 8.300 nan 0.000 0.259 114 N N -0.285 118.488 118.700 0.121 0.000 2.220 114 N HA 0.275 5.016 4.740 0.001 0.000 0.195 114 N C 1.135 176.641 175.510 -0.006 0.000 1.123 114 N CA 0.784 53.896 53.050 0.104 0.000 0.874 114 N CB -0.024 38.567 38.487 0.174 0.000 0.995 114 N HN 0.469 nan 8.380 nan 0.000 0.498 115 M N 0.055 119.645 119.600 -0.016 0.000 2.563 115 M HA 0.140 4.620 4.480 0.001 0.000 0.231 115 M C -0.080 176.173 176.300 -0.078 0.000 1.136 115 M CA 0.266 55.541 55.300 -0.041 0.000 1.026 115 M CB -0.013 32.563 32.600 -0.040 0.000 1.597 115 M HN -0.099 nan 8.290 nan 0.000 0.495 116 K N 1.227 121.542 120.400 -0.142 0.000 2.948 116 K HA -0.187 4.133 4.320 0.001 0.000 0.253 116 K C -0.337 176.213 176.600 -0.083 0.000 0.970 116 K CA 0.878 57.070 56.287 -0.158 0.000 0.716 116 K CB -1.422 31.006 32.500 -0.121 0.000 1.249 116 K HN 0.521 nan 8.250 nan 0.000 0.483 117 K N 0.065 120.442 120.400 -0.038 0.000 2.273 117 K HA 0.038 4.358 4.320 0.001 0.000 0.240 117 K C 0.711 177.352 176.600 0.067 0.000 1.056 117 K CA -0.285 56.013 56.287 0.019 0.000 0.910 117 K CB 0.307 32.834 32.500 0.046 0.000 1.196 117 K HN -0.021 nan 8.250 nan 0.000 0.509 118 D N 0.498 120.965 120.400 0.112 0.000 2.317 118 D HA -0.031 4.610 4.640 0.001 0.000 0.211 118 D C -0.172 176.212 176.300 0.140 0.000 0.966 118 D CA 1.157 55.220 54.000 0.106 0.000 0.876 118 D CB 0.346 41.203 40.800 0.095 0.000 0.927 118 D HN 0.244 nan 8.370 nan 0.000 0.519 119 E N -0.232 120.114 120.200 0.244 0.000 2.320 119 E HA 0.524 4.874 4.350 0.001 0.000 0.264 119 E C -0.690 176.053 176.600 0.238 0.000 0.923 119 E CA -0.923 55.579 56.400 0.170 0.000 0.796 119 E CB 2.675 32.382 29.700 0.011 0.000 1.262 119 E HN -0.269 nan 8.360 nan 0.000 0.428 120 V N 0.473 120.487 119.914 0.166 0.000 2.638 120 V HA 0.187 4.307 4.120 0.001 0.000 0.306 120 V C -0.255 175.966 176.094 0.212 0.000 1.052 120 V CA -1.041 61.423 62.300 0.273 0.000 0.885 120 V CB 2.005 34.042 31.823 0.356 0.000 0.999 120 V HN 0.845 nan 8.190 nan 0.000 0.424 121 c N 5.782 124.555 118.600 0.289 0.000 2.442 121 c HA 0.444 5.014 4.570 0.001 0.000 0.362 121 c C 1.495 175.793 174.090 0.347 0.000 1.242 121 c CA 0.197 56.674 56.329 0.246 0.000 1.741 121 c CB -0.447 42.243 42.510 0.301 0.000 2.378 121 c HN 0.911 nan 8.230 nan 0.000 0.549 122 V N 3.984 124.030 119.914 0.220 0.000 3.542 122 V HA 0.218 4.339 4.120 0.001 0.000 0.296 122 V C 1.011 177.217 176.094 0.185 0.000 1.364 122 V CA -0.007 62.432 62.300 0.233 0.000 1.118 122 V CB -1.003 30.919 31.823 0.165 0.000 0.972 122 V HN 0.875 nan 8.190 nan 0.000 0.430 123 N N 3.667 122.442 118.700 0.124 0.000 2.429 123 N HA 0.100 4.840 4.740 0.001 0.000 0.271 123 N C -0.857 174.728 175.510 0.126 0.000 1.272 123 N CA -1.309 51.750 53.050 0.016 0.000 0.921 123 N CB 1.442 39.751 38.487 -0.298 0.000 1.128 123 N HN 0.270 nan 8.380 nan 0.000 0.481 124 P HA -0.152 nan 4.420 nan 0.000 0.221 124 P C 0.255 177.402 177.300 -0.255 0.000 1.145 124 P CA 1.290 64.340 63.100 -0.083 0.000 0.795 124 P CB -0.053 31.515 31.700 -0.219 0.000 0.775 125 Y N -1.534 118.815 120.300 0.082 0.000 2.462 125 Y HA 0.092 4.643 4.550 0.001 0.000 0.293 125 Y C 1.998 178.055 175.900 0.262 0.000 1.195 125 Y CA 0.426 58.594 58.100 0.114 0.000 1.276 125 Y CB -0.828 37.655 38.460 0.038 0.000 1.082 125 Y HN 0.228 nan 8.280 nan 0.000 0.514 126 H N -2.063 117.089 119.070 0.137 0.000 2.594 126 H HA 0.184 4.740 4.556 0.001 0.000 0.279 126 H C -0.756 174.416 175.328 -0.258 0.000 1.042 126 H CA -0.124 55.883 56.048 -0.068 0.000 1.177 126 H CB 0.526 30.177 29.762 -0.186 0.000 1.524 126 H HN 0.110 nan 8.280 nan 0.000 0.537 127 Y N 1.195 121.653 120.300 0.264 0.000 2.536 127 Y HA 0.234 4.785 4.550 0.001 0.000 0.347 127 Y C -0.316 175.810 175.900 0.376 0.000 1.000 127 Y CA -1.182 57.076 58.100 0.264 0.000 1.051 127 Y CB 1.657 40.280 38.460 0.272 0.000 1.259 127 Y HN 0.077 nan 8.280 nan 0.000 0.468 128 Q N 1.577 121.627 119.800 0.417 0.000 2.394 128 Q HA 0.572 4.913 4.340 0.001 0.000 0.273 128 Q C -1.154 174.851 176.000 0.007 0.000 1.089 128 Q CA -1.311 54.669 55.803 0.294 0.000 0.812 128 Q CB 2.847 31.688 28.738 0.172 0.000 1.353 128 Q HN 0.660 nan 8.270 nan 0.000 0.438 129 R N 1.720 121.966 120.500 -0.422 0.000 2.221 129 R HA 0.320 4.661 4.340 0.001 0.000 0.327 129 R C -0.455 175.651 176.300 -0.324 0.000 1.033 129 R CA -0.342 55.364 56.100 -0.657 0.000 0.887 129 R CB 1.077 30.524 30.300 -1.422 0.000 1.057 129 R HN 0.640 nan 8.270 nan 0.000 0.455 130 V N 2.232 122.029 119.914 -0.195 0.000 2.439 130 V HA 0.307 4.427 4.120 0.001 0.000 0.282 130 V C 0.065 176.083 176.094 -0.128 0.000 1.039 130 V CA -0.485 61.746 62.300 -0.115 0.000 0.913 130 V CB 1.719 33.514 31.823 -0.047 0.000 0.983 130 V HN 0.735 nan 8.190 nan 0.000 0.460 131 E N 2.655 122.791 120.200 -0.107 0.000 2.359 131 E HA 0.249 4.600 4.350 0.001 0.000 0.187 131 E C 0.707 177.272 176.600 -0.059 0.000 1.081 131 E CA 0.882 57.226 56.400 -0.093 0.000 0.929 131 E CB -0.978 28.674 29.700 -0.080 0.000 1.086 131 E HN 1.168 nan 8.360 nan 0.000 0.462 132 T N 0.000 114.523 114.554 -0.051 0.000 3.816 132 T HA 0.000 4.350 4.350 0.001 0.000 0.228 132 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 132 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 132 T HN 0.000 nan 8.240 nan 0.000 0.658