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 1pvi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 H N 3.215 122.276 119.070 -0.016 0.000 2.492 3 H HA 0.453 5.008 4.556 -0.001 0.000 0.345 3 H C -2.090 173.232 175.328 -0.009 0.000 1.136 3 H CA -1.689 54.352 56.048 -0.012 0.000 1.202 3 H CB 2.085 31.840 29.762 -0.012 0.000 1.524 3 H HN 0.406 nan 8.280 nan 0.000 0.506 4 P HA -0.133 nan 4.420 nan 0.000 0.216 4 P C 0.720 178.089 177.300 0.115 0.000 1.150 4 P CA 1.104 64.183 63.100 -0.035 0.000 0.843 4 P CB 0.395 32.022 31.700 -0.122 0.000 0.787 5 D N -1.344 119.252 120.400 0.328 0.000 2.309 5 D HA -0.110 4.530 4.640 0.000 0.000 0.212 5 D C 1.683 178.050 176.300 0.112 0.000 0.968 5 D CA 0.466 54.585 54.000 0.199 0.000 0.882 5 D CB -0.606 40.288 40.800 0.157 0.000 0.918 5 D HN 0.053 nan 8.370 nan 0.000 0.503 6 L N 0.953 122.244 121.223 0.113 0.000 2.131 6 L HA -0.142 4.198 4.340 0.000 0.000 0.210 6 L C 1.399 178.294 176.870 0.041 0.000 1.092 6 L CA 1.544 56.416 54.840 0.054 0.000 0.759 6 L CB -0.601 41.481 42.059 0.040 0.000 0.903 6 L HN -0.079 nan 8.230 nan 0.000 0.435 7 N N -0.073 118.654 118.700 0.045 0.000 2.223 7 N HA -0.194 4.547 4.740 0.000 0.000 0.185 7 N C 1.815 177.356 175.510 0.052 0.000 1.016 7 N CA 1.271 54.344 53.050 0.038 0.000 0.863 7 N CB -0.172 38.334 38.487 0.032 0.000 0.983 7 N HN 0.417 nan 8.380 nan 0.000 0.429 8 K N 0.141 120.577 120.400 0.060 0.000 2.025 8 K HA -0.025 4.295 4.320 0.000 0.000 0.207 8 K C 1.797 178.452 176.600 0.091 0.000 1.049 8 K CA 0.391 56.719 56.287 0.068 0.000 0.933 8 K CB -0.233 32.303 32.500 0.060 0.000 0.714 8 K HN -0.014 nan 8.250 nan 0.000 0.438 9 L N 1.630 122.907 121.223 0.091 0.000 1.990 9 L HA -0.198 4.142 4.340 0.000 0.000 0.213 9 L C 1.722 178.702 176.870 0.184 0.000 1.072 9 L CA 1.745 56.667 54.840 0.138 0.000 0.755 9 L CB -0.684 41.430 42.059 0.092 0.000 0.889 9 L HN 0.205 nan 8.230 nan 0.000 0.432 10 L N -0.830 120.454 121.223 0.103 0.000 2.131 10 L HA -0.209 4.131 4.340 0.000 0.000 0.210 10 L C 2.469 179.435 176.870 0.160 0.000 1.092 10 L CA 1.254 56.156 54.840 0.103 0.000 0.759 10 L CB -0.605 41.468 42.059 0.023 0.000 0.903 10 L HN 0.391 nan 8.230 nan 0.000 0.435 11 E N 0.281 120.565 120.200 0.141 0.000 2.072 11 E HA -0.188 4.162 4.350 0.000 0.000 0.191 11 E C 2.297 179.032 176.600 0.225 0.000 0.985 11 E CA 1.052 57.541 56.400 0.149 0.000 0.801 11 E CB -0.075 29.692 29.700 0.112 0.000 0.750 11 E HN 0.489 nan 8.360 nan 0.000 0.452 12 L N -0.082 121.286 121.223 0.242 0.000 2.179 12 L HA -0.077 4.263 4.340 0.000 0.000 0.208 12 L C 2.380 179.439 176.870 0.315 0.000 1.096 12 L CA 0.362 55.374 54.840 0.285 0.000 0.779 12 L CB -0.476 41.693 42.059 0.183 0.000 0.922 12 L HN 0.350 nan 8.230 nan 0.000 0.443 13 W N 3.277 124.645 121.300 0.112 0.000 2.280 13 W HA -0.226 4.435 4.660 0.001 0.000 0.332 13 W C -0.496 176.058 176.519 0.058 0.000 1.300 13 W CA 2.562 59.961 57.345 0.090 0.000 1.274 13 W CB -1.503 27.995 29.460 0.063 0.000 1.141 13 W HN 0.150 nan 8.180 nan 0.000 0.474 14 P HA -0.192 nan 4.420 nan 0.000 0.222 14 P C 0.501 177.684 177.300 -0.194 0.000 1.142 14 P CA 2.005 65.079 63.100 -0.044 0.000 0.788 14 P CB -0.439 31.194 31.700 -0.112 0.000 0.767 15 H N -1.230 117.835 119.070 -0.008 0.000 2.431 15 H HA 0.163 4.719 4.556 -0.000 0.000 0.295 15 H C 2.256 177.536 175.328 -0.078 0.000 1.038 15 H CA 0.448 56.479 56.048 -0.028 0.000 1.360 15 H CB -0.355 29.396 29.762 -0.018 0.000 1.433 15 H HN 0.031 nan 8.280 nan 0.000 0.536 16 I N 0.647 121.167 120.570 -0.082 0.000 2.142 16 I HA -0.288 3.882 4.170 0.000 0.000 0.240 16 I C 2.587 178.556 176.117 -0.248 0.000 1.078 16 I CA 1.412 62.577 61.300 -0.226 0.000 1.343 16 I CB -0.258 37.390 38.000 -0.586 0.000 1.046 16 I HN 0.354 nan 8.210 nan 0.000 0.405 17 Q N 1.066 120.647 119.800 -0.365 0.000 2.135 17 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 17 Q C 2.037 177.983 176.000 -0.090 0.000 0.981 17 Q CA 1.751 57.425 55.803 -0.214 0.000 0.856 17 Q CB -0.051 28.622 28.738 -0.107 0.000 0.902 17 Q HN 0.521 nan 8.270 nan 0.000 0.425 18 E N -0.830 119.343 120.200 -0.044 0.000 2.150 18 E HA -0.195 4.155 4.350 0.000 0.000 0.193 18 E C 1.676 178.305 176.600 0.049 0.000 0.985 18 E CA 0.866 57.270 56.400 0.007 0.000 0.814 18 E CB -0.067 29.651 29.700 0.031 0.000 0.752 18 E HN 0.402 nan 8.360 nan 0.000 0.466 19 Y N 1.155 121.403 120.300 -0.087 0.000 2.220 19 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 19 Y C 2.250 178.079 175.900 -0.118 0.000 1.129 19 Y CA 1.315 59.361 58.100 -0.090 0.000 1.161 19 Y CB -0.025 38.374 38.460 -0.102 0.000 0.997 19 Y HN -0.055 nan 8.280 nan 0.000 0.522 20 Q N 0.279 119.982 119.800 -0.161 0.000 2.291 20 Q HA -0.158 4.183 4.340 0.000 0.000 0.205 20 Q C 1.169 177.053 176.000 -0.193 0.000 0.970 20 Q CA 1.423 57.070 55.803 -0.259 0.000 0.876 20 Q CB -0.153 28.437 28.738 -0.246 0.000 0.935 20 Q HN 0.584 nan 8.270 nan 0.000 0.455 21 D N -0.111 120.213 120.400 -0.127 0.000 2.194 21 D HA -0.104 4.536 4.640 0.000 0.000 0.204 21 D C 1.826 178.075 176.300 -0.085 0.000 0.964 21 D CA 0.281 54.230 54.000 -0.085 0.000 0.846 21 D CB 0.123 40.895 40.800 -0.046 0.000 0.962 21 D HN 0.171 nan 8.370 nan 0.000 0.490 22 L N 0.995 122.151 121.223 -0.111 0.000 2.072 22 L HA 0.025 4.365 4.340 0.000 0.000 0.205 22 L C 2.171 178.999 176.870 -0.070 0.000 1.079 22 L CA 1.299 56.097 54.840 -0.071 0.000 0.752 22 L CB -0.647 41.353 42.059 -0.099 0.000 0.906 22 L HN -0.075 nan 8.230 nan 0.000 0.436 23 A N -0.746 121.929 122.820 -0.242 0.000 1.877 23 A HA -0.222 4.099 4.320 0.000 0.000 0.216 23 A C 2.281 179.805 177.584 -0.101 0.000 1.186 23 A CA 1.946 53.856 52.037 -0.212 0.000 0.620 23 A CB -1.006 17.790 19.000 -0.340 0.000 0.822 23 A HN 0.426 nan 8.150 nan 0.000 0.443 24 L N -0.045 121.108 121.223 -0.117 0.000 2.043 24 L HA -0.217 4.123 4.340 0.000 0.000 0.212 24 L C 2.489 179.314 176.870 -0.076 0.000 1.075 24 L CA 2.484 57.271 54.840 -0.089 0.000 0.752 24 L CB -0.297 41.711 42.059 -0.086 0.000 0.891 24 L HN 0.492 nan 8.230 nan 0.000 0.432 25 K N -1.487 118.871 120.400 -0.070 0.000 2.280 25 K HA -0.191 4.129 4.320 0.000 0.000 0.202 25 K C 0.450 176.892 176.600 -0.263 0.000 1.047 25 K CA 1.431 57.638 56.287 -0.133 0.000 0.942 25 K CB -0.067 32.373 32.500 -0.100 0.000 0.739 25 K HN 0.485 nan 8.250 nan 0.000 0.457 26 H N -1.470 117.548 119.070 -0.087 0.000 2.490 26 H HA 0.235 4.792 4.556 0.000 0.000 0.285 26 H C 0.588 175.872 175.328 -0.073 0.000 1.127 26 H CA 0.427 56.430 56.048 -0.076 0.000 0.993 26 H CB 0.996 30.709 29.762 -0.081 0.000 1.653 26 H HN 0.451 nan 8.280 nan 0.000 0.557 27 G N 0.623 109.406 108.800 -0.028 0.000 2.234 27 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 27 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 27 G C 0.151 175.028 174.900 -0.038 0.000 0.987 27 G CA -0.090 44.991 45.100 -0.032 0.000 0.625 27 G HN 0.097 nan 8.290 nan 0.000 0.532 28 I N 1.247 121.788 120.570 -0.049 0.000 2.396 28 I HA 0.245 4.415 4.170 0.000 0.000 0.292 28 I C 0.971 177.034 176.117 -0.089 0.000 0.999 28 I CA -0.244 61.013 61.300 -0.072 0.000 1.310 28 I CB 0.818 38.760 38.000 -0.096 0.000 1.404 28 I HN -0.277 nan 8.210 nan 0.000 0.496 29 N N 2.346 120.998 118.700 -0.079 0.000 2.439 29 N HA -0.008 4.732 4.740 0.000 0.000 0.176 29 N C -0.205 175.246 175.510 -0.099 0.000 1.029 29 N CA 0.451 53.454 53.050 -0.078 0.000 0.886 29 N CB 0.507 38.964 38.487 -0.051 0.000 1.057 29 N HN 0.590 nan 8.380 nan 0.000 0.437 30 D N 0.659 120.996 120.400 -0.105 0.000 2.620 30 D HA 0.147 4.787 4.640 0.000 0.000 0.252 30 D C 0.712 176.899 176.300 -0.189 0.000 1.207 30 D CA -0.468 53.453 54.000 -0.131 0.000 0.884 30 D CB 1.819 42.592 40.800 -0.046 0.000 1.262 30 D HN 0.122 nan 8.370 nan 0.000 0.552 31 I N -0.055 120.290 120.570 -0.374 0.000 3.251 31 I HA 0.126 4.296 4.170 0.000 0.000 0.277 31 I C 0.443 176.423 176.117 -0.228 0.000 1.268 31 I CA 0.279 61.367 61.300 -0.354 0.000 1.449 31 I CB -0.159 37.583 38.000 -0.430 0.000 1.083 31 I HN 0.031 nan 8.210 nan 0.000 0.464 32 F N 1.948 121.899 119.950 0.002 0.000 2.692 32 F HA 0.409 4.937 4.527 0.002 0.000 0.303 32 F C 0.733 176.532 175.800 -0.001 0.000 1.114 32 F CA -0.394 57.609 58.000 0.006 0.000 1.361 32 F CB -0.662 38.352 39.000 0.023 0.000 1.063 32 F HN 0.220 nan 8.300 nan 0.000 0.550 33 Q N -0.694 119.177 119.800 0.118 0.000 2.421 33 Q HA 0.217 4.557 4.340 0.000 0.000 0.280 33 Q C -0.624 175.393 176.000 0.028 0.000 1.085 33 Q CA -0.902 54.943 55.803 0.070 0.000 0.807 33 Q CB 2.252 31.023 28.738 0.055 0.000 1.405 33 Q HN 0.000 nan 8.270 nan 0.000 0.419 34 D N 1.918 122.330 120.400 0.020 0.000 2.701 34 D HA -0.210 4.430 4.640 0.000 0.000 0.235 34 D C -0.386 175.913 176.300 -0.002 0.000 1.155 34 D CA 0.982 54.985 54.000 0.006 0.000 0.649 34 D CB -0.886 39.914 40.800 -0.001 0.000 1.050 34 D HN 0.712 nan 8.370 nan 0.000 0.425 35 N N -2.443 116.254 118.700 -0.005 0.000 2.741 35 N HA -0.223 4.518 4.740 0.000 0.000 0.251 35 N C 1.459 176.952 175.510 -0.028 0.000 1.112 35 N CA 1.142 54.173 53.050 -0.030 0.000 0.750 35 N CB -1.400 37.066 38.487 -0.036 0.000 1.119 35 N HN 0.585 nan 8.380 nan 0.000 0.561 36 G N 0.367 109.157 108.800 -0.018 0.000 2.574 36 G HA2 -0.277 3.684 3.960 0.000 0.000 0.220 36 G HA3 -0.277 3.684 3.960 0.000 0.000 0.220 36 G C 1.550 176.424 174.900 -0.044 0.000 1.173 36 G CA 1.629 46.704 45.100 -0.041 0.000 0.772 36 G HN 0.526 nan 8.290 nan 0.000 0.585 37 G N 0.172 108.967 108.800 -0.008 0.000 2.443 37 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 37 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 37 G C 1.823 176.768 174.900 0.075 0.000 1.131 37 G CA 1.128 46.273 45.100 0.074 0.000 0.775 37 G HN 0.525 nan 8.290 nan 0.000 0.547 38 K N -0.700 119.682 120.400 -0.030 0.000 2.186 38 K HA 0.177 4.497 4.320 0.000 0.000 0.202 38 K C 2.228 178.886 176.600 0.098 0.000 1.052 38 K CA 0.025 56.275 56.287 -0.062 0.000 0.965 38 K CB -0.141 32.055 32.500 -0.507 0.000 0.746 38 K HN 0.159 nan 8.250 nan 0.000 0.457 39 L N 1.399 122.648 121.223 0.044 0.000 1.955 39 L HA -0.202 4.138 4.340 0.000 0.000 0.213 39 L C 2.131 179.009 176.870 0.013 0.000 1.072 39 L CA 1.385 56.250 54.840 0.041 0.000 0.755 39 L CB -0.697 41.363 42.059 0.001 0.000 0.888 39 L HN 0.111 nan 8.230 nan 0.000 0.432 40 L N -0.684 120.522 121.223 -0.027 0.000 2.171 40 L HA -0.331 4.009 4.340 0.000 0.000 0.216 40 L C 2.475 179.310 176.870 -0.059 0.000 1.084 40 L CA 2.003 56.794 54.840 -0.081 0.000 0.771 40 L CB -0.690 41.271 42.059 -0.164 0.000 0.890 40 L HN 0.512 nan 8.230 nan 0.000 0.437 41 Q N -1.416 118.398 119.800 0.024 0.000 1.990 41 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 41 Q C 2.126 178.100 176.000 -0.043 0.000 0.980 41 Q CA 2.311 58.128 55.803 0.025 0.000 0.832 41 Q CB -0.089 28.717 28.738 0.114 0.000 0.897 41 Q HN 0.471 nan 8.270 nan 0.000 0.427 42 V N 1.429 121.337 119.914 -0.011 0.000 2.324 42 V HA -0.317 3.803 4.120 0.000 0.000 0.250 42 V C 2.363 178.408 176.094 -0.081 0.000 1.060 42 V CA 1.690 63.953 62.300 -0.061 0.000 1.042 42 V CB -0.734 31.091 31.823 0.003 0.000 0.650 42 V HN 0.398 nan 8.190 nan 0.000 0.450 43 L N -0.759 120.425 121.223 -0.066 0.000 2.017 43 L HA -0.173 4.168 4.340 0.000 0.000 0.208 43 L C 2.462 179.273 176.870 -0.098 0.000 1.073 43 L CA 1.551 56.346 54.840 -0.075 0.000 0.745 43 L CB -0.542 41.479 42.059 -0.063 0.000 0.894 43 L HN 0.315 nan 8.230 nan 0.000 0.432 44 L N -0.508 120.635 121.223 -0.133 0.000 2.141 44 L HA -0.183 4.157 4.340 0.000 0.000 0.209 44 L C 2.455 179.270 176.870 -0.092 0.000 1.094 44 L CA 1.190 55.945 54.840 -0.142 0.000 0.763 44 L CB -0.354 41.598 42.059 -0.178 0.000 0.908 44 L HN 0.277 nan 8.230 nan 0.000 0.437 45 I N -0.182 120.326 120.570 -0.104 0.000 2.233 45 I HA -0.218 3.952 4.170 0.000 0.000 0.243 45 I C 2.696 178.774 176.117 -0.065 0.000 1.093 45 I CA 1.850 63.090 61.300 -0.100 0.000 1.380 45 I CB -0.504 37.357 38.000 -0.232 0.000 1.067 45 I HN 0.353 nan 8.210 nan 0.000 0.413 46 T N -2.023 112.481 114.554 -0.084 0.000 2.978 46 T HA 0.192 4.543 4.350 0.000 0.000 0.262 46 T C 1.603 176.270 174.700 -0.054 0.000 1.063 46 T CA 0.694 62.753 62.100 -0.068 0.000 1.140 46 T CB 0.187 68.993 68.868 -0.103 0.000 0.886 46 T HN 0.526 nan 8.240 nan 0.000 0.470 47 G N 1.220 109.988 108.800 -0.053 0.000 2.141 47 G HA2 -0.135 3.825 3.960 0.000 0.000 0.195 47 G HA3 -0.135 3.825 3.960 0.000 0.000 0.195 47 G C -0.140 174.745 174.900 -0.026 0.000 1.012 47 G CA 0.010 45.093 45.100 -0.028 0.000 0.696 47 G HN 0.615 nan 8.290 nan 0.000 0.508 48 L N -0.033 121.160 121.223 -0.050 0.000 2.488 48 L HA 0.803 5.143 4.340 0.000 0.000 0.249 48 L C 0.619 177.487 176.870 -0.004 0.000 1.151 48 L CA -0.521 54.292 54.840 -0.044 0.000 0.806 48 L CB 1.286 43.284 42.059 -0.101 0.000 1.261 48 L HN 0.157 nan 8.230 nan 0.000 0.484 49 T N 0.161 114.723 114.554 0.013 0.000 2.928 49 T HA 0.411 4.761 4.350 0.000 0.000 0.296 49 T C -0.589 174.122 174.700 0.017 0.000 1.000 49 T CA -0.632 61.483 62.100 0.025 0.000 0.989 49 T CB 1.647 70.533 68.868 0.029 0.000 1.005 49 T HN 0.328 nan 8.240 nan 0.000 0.442 50 V N 2.514 122.435 119.914 0.011 0.000 2.530 50 V HA 0.599 4.719 4.120 0.000 0.000 0.282 50 V C 0.021 176.114 176.094 -0.003 0.000 1.048 50 V CA -0.827 61.473 62.300 -0.000 0.000 0.997 50 V CB 0.263 32.081 31.823 -0.008 0.000 0.987 50 V HN 0.760 nan 8.190 nan 0.000 0.477 51 L N 5.239 126.458 121.223 -0.006 0.000 2.352 51 L HA 0.558 4.898 4.340 0.000 0.000 0.269 51 L C -2.004 174.856 176.870 -0.017 0.000 1.034 51 L CA -2.020 52.814 54.840 -0.011 0.000 0.806 51 L CB 2.234 44.289 42.059 -0.007 0.000 1.244 51 L HN 0.483 nan 8.230 nan 0.000 0.447 52 P HA 0.065 nan 4.420 nan 0.000 0.267 52 P C 0.331 177.620 177.300 -0.019 0.000 1.209 52 P CA 0.330 63.416 63.100 -0.022 0.000 0.763 52 P CB 0.752 32.438 31.700 -0.024 0.000 0.816 53 G N 2.928 111.716 108.800 -0.020 0.000 2.248 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.263 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.263 53 G C 0.162 175.050 174.900 -0.019 0.000 1.082 53 G CA -0.141 44.948 45.100 -0.018 0.000 0.863 53 G HN 0.869 nan 8.290 nan 0.000 0.495 54 R N -0.812 119.676 120.500 -0.021 0.000 2.607 54 R HA 0.807 5.147 4.340 0.000 0.000 0.261 54 R C -0.498 175.788 176.300 -0.025 0.000 1.051 54 R CA -0.906 55.180 56.100 -0.023 0.000 1.110 54 R CB 1.573 31.859 30.300 -0.024 0.000 1.158 54 R HN 0.209 nan 8.270 nan 0.000 0.543 55 E N -0.058 120.124 120.200 -0.029 0.000 2.176 55 E HA 0.372 4.723 4.350 0.000 0.000 0.267 55 E C -0.396 176.184 176.600 -0.034 0.000 0.893 55 E CA -0.039 56.345 56.400 -0.027 0.000 0.761 55 E CB 1.580 31.265 29.700 -0.026 0.000 1.133 55 E HN 0.889 nan 8.360 nan 0.000 0.409 56 G N 3.816 112.600 108.800 -0.027 0.000 2.804 56 G HA2 -0.296 3.664 3.960 0.000 0.000 0.230 56 G HA3 -0.296 3.664 3.960 0.000 0.000 0.230 56 G C -0.042 174.831 174.900 -0.046 0.000 1.386 56 G CA -0.763 44.316 45.100 -0.035 0.000 0.875 56 G HN 0.484 nan 8.290 nan 0.000 0.557 57 N N 1.207 119.872 118.700 -0.058 0.000 2.895 57 N HA 0.247 4.988 4.740 0.000 0.000 0.277 57 N C -0.236 175.227 175.510 -0.080 0.000 1.185 57 N CA 0.269 53.284 53.050 -0.058 0.000 1.106 57 N CB 0.139 38.598 38.487 -0.048 0.000 1.422 57 N HN 0.096 nan 8.380 nan 0.000 0.521 58 D N 0.381 120.744 120.400 -0.063 0.000 2.177 58 D HA 0.637 5.277 4.640 0.000 0.000 0.247 58 D C -0.516 175.774 176.300 -0.016 0.000 1.063 58 D CA -0.314 53.653 54.000 -0.054 0.000 0.867 58 D CB 1.340 42.111 40.800 -0.049 0.000 1.168 58 D HN 0.385 nan 8.370 nan 0.000 0.445 59 A N 1.411 124.245 122.820 0.022 0.000 2.498 59 A HA 0.753 5.074 4.320 0.000 0.000 0.298 59 A C -1.068 176.592 177.584 0.126 0.000 1.075 59 A CA -0.721 51.343 52.037 0.046 0.000 0.714 59 A CB 1.434 20.440 19.000 0.010 0.000 1.299 59 A HN 0.508 nan 8.150 nan 0.000 0.407 60 V N -0.216 119.760 119.914 0.104 0.000 2.823 60 V HA 0.772 4.892 4.120 0.000 0.000 0.312 60 V C -0.497 175.672 176.094 0.125 0.000 1.072 60 V CA -0.761 61.627 62.300 0.145 0.000 0.937 60 V CB 1.677 33.546 31.823 0.077 0.000 1.013 60 V HN 1.004 nan 8.190 nan 0.000 0.430 61 D N 2.044 122.552 120.400 0.180 0.000 2.425 61 D HA 0.130 4.770 4.640 0.000 0.000 0.274 61 D C 0.457 176.803 176.300 0.077 0.000 1.242 61 D CA -0.598 53.473 54.000 0.119 0.000 1.060 61 D CB 0.104 41.007 40.800 0.172 0.000 1.112 61 D HN 0.646 nan 8.370 nan 0.000 0.561 62 N N -1.195 117.542 118.700 0.060 0.000 2.485 62 N HA 0.241 4.981 4.740 0.000 0.000 0.199 62 N C -0.046 175.490 175.510 0.043 0.000 1.236 62 N CA 0.067 53.143 53.050 0.043 0.000 0.852 62 N CB 0.172 38.679 38.487 0.034 0.000 1.018 62 N HN 0.440 nan 8.380 nan 0.000 0.457 63 A N -0.741 122.112 122.820 0.055 0.000 2.622 63 A HA 0.528 4.848 4.320 0.000 0.000 0.283 63 A C 1.247 178.853 177.584 0.037 0.000 0.998 63 A CA 0.212 52.275 52.037 0.043 0.000 0.985 63 A CB 0.180 19.208 19.000 0.045 0.000 1.236 63 A HN 0.224 nan 8.150 nan 0.000 0.559 64 G N -0.853 107.972 108.800 0.041 0.000 2.284 64 G HA2 -0.235 3.725 3.960 0.000 0.000 0.230 64 G HA3 -0.235 3.725 3.960 0.000 0.000 0.230 64 G C 0.320 175.229 174.900 0.014 0.000 1.021 64 G CA 0.179 45.293 45.100 0.024 0.000 0.619 64 G HN 0.479 nan 8.290 nan 0.000 0.510 65 Q N 1.970 121.779 119.800 0.015 0.000 2.263 65 Q HA 0.318 4.658 4.340 0.000 0.000 0.289 65 Q C 0.355 176.315 176.000 -0.067 0.000 1.061 65 Q CA 0.862 56.622 55.803 -0.071 0.000 0.927 65 Q CB 0.515 29.186 28.738 -0.112 0.000 1.154 65 Q HN 0.726 nan 8.270 nan 0.000 0.378 66 E N 2.250 122.363 120.200 -0.145 0.000 2.248 66 E HA 0.479 4.830 4.350 0.000 0.000 0.272 66 E C -1.103 175.383 176.600 -0.190 0.000 1.008 66 E CA -0.318 56.046 56.400 -0.060 0.000 0.856 66 E CB 0.953 30.622 29.700 -0.051 0.000 1.120 66 E HN 0.353 nan 8.360 nan 0.000 0.397 67 Y N -0.181 120.096 120.300 -0.038 0.000 2.581 67 Y HA 0.365 4.915 4.550 0.000 0.000 0.345 67 Y C -0.568 175.233 175.900 -0.166 0.000 1.036 67 Y CA -1.188 56.881 58.100 -0.053 0.000 1.042 67 Y CB 2.028 40.479 38.460 -0.015 0.000 1.289 67 Y HN 0.431 nan 8.280 nan 0.000 0.471 68 E N 1.392 121.508 120.200 -0.140 0.000 2.151 68 E HA 0.588 4.938 4.350 0.000 0.000 0.275 68 E C -2.072 174.301 176.600 -0.379 0.000 0.936 68 E CA -0.461 55.651 56.400 -0.480 0.000 0.777 68 E CB 0.880 29.829 29.700 -1.253 0.000 1.108 68 E HN 0.471 nan 8.360 nan 0.000 0.401 69 L N 4.660 125.721 121.223 -0.270 0.000 2.307 69 L HA 0.520 4.860 4.340 0.000 0.000 0.284 69 L C -0.334 176.463 176.870 -0.122 0.000 1.023 69 L CA -0.469 54.280 54.840 -0.152 0.000 0.810 69 L CB 1.321 43.348 42.059 -0.053 0.000 1.231 69 L HN 0.435 nan 8.230 nan 0.000 0.423 70 K N 1.807 122.186 120.400 -0.034 0.000 2.375 70 K HA 0.779 5.099 4.320 0.000 0.000 0.249 70 K C -1.159 175.708 176.600 0.445 0.000 0.942 70 K CA -0.666 55.739 56.287 0.197 0.000 0.806 70 K CB 2.347 35.000 32.500 0.255 0.000 1.227 70 K HN 0.509 nan 8.250 nan 0.000 0.430 71 S N 1.491 117.447 115.700 0.427 0.000 2.547 71 S HA 0.609 5.079 4.470 0.000 0.000 0.281 71 S C -0.754 173.948 174.600 0.169 0.000 1.118 71 S CA -0.773 57.668 58.200 0.401 0.000 0.947 71 S CB 1.711 65.093 63.200 0.304 0.000 1.053 71 S HN 0.580 nan 8.310 nan 0.000 0.482 72 I N 2.348 122.936 120.570 0.029 0.000 2.769 72 I HA 0.458 4.628 4.170 0.000 0.000 0.298 72 I C -1.528 174.580 176.117 -0.015 0.000 1.128 72 I CA -0.697 60.468 61.300 -0.225 0.000 1.031 72 I CB 1.995 39.470 38.000 -0.875 0.000 1.235 72 I HN 0.584 nan 8.210 nan 0.000 0.423 73 N N 7.349 126.028 118.700 -0.035 0.000 2.485 73 N HA 0.278 5.019 4.740 0.000 0.000 0.243 73 N C 0.719 176.223 175.510 -0.011 0.000 0.987 73 N CA -0.527 52.536 53.050 0.021 0.000 0.940 73 N CB 0.833 39.315 38.487 -0.008 0.000 1.122 73 N HN 0.648 nan 8.380 nan 0.000 0.509 74 I N -0.768 119.808 120.570 0.010 0.000 3.176 74 I HA 0.033 4.203 4.170 0.000 0.000 0.275 74 I C 0.185 176.305 176.117 0.005 0.000 1.298 74 I CA 0.498 61.797 61.300 -0.003 0.000 1.445 74 I CB 0.021 38.026 38.000 0.009 0.000 1.075 74 I HN 0.131 nan 8.210 nan 0.000 0.482 75 D N 1.518 121.925 120.400 0.012 0.000 2.317 75 D HA 0.056 4.696 4.640 0.000 0.000 0.211 75 D C 2.081 178.381 176.300 0.000 0.000 0.966 75 D CA 1.061 55.066 54.000 0.009 0.000 0.876 75 D CB 0.285 41.092 40.800 0.012 0.000 0.927 75 D HN 0.445 nan 8.370 nan 0.000 0.519 76 L N -0.846 120.373 121.223 -0.007 0.000 2.435 76 L HA 0.170 4.510 4.340 0.000 0.000 0.195 76 L C 0.875 177.736 176.870 -0.015 0.000 1.072 76 L CA 0.586 55.419 54.840 -0.012 0.000 0.833 76 L CB 0.126 42.175 42.059 -0.017 0.000 1.081 76 L HN -0.076 nan 8.230 nan 0.000 0.485 77 T N -3.806 110.733 114.554 -0.026 0.000 2.864 77 T HA 0.427 4.778 4.350 0.000 0.000 0.289 77 T C 0.080 174.760 174.700 -0.034 0.000 1.082 77 T CA -0.807 61.277 62.100 -0.027 0.000 1.009 77 T CB 2.323 71.171 68.868 -0.033 0.000 1.234 77 T HN -0.208 nan 8.240 nan 0.000 0.526 78 K N -0.440 119.951 120.400 -0.014 0.000 2.438 78 K HA 0.328 4.648 4.320 0.000 0.000 0.206 78 K C 0.515 177.135 176.600 0.034 0.000 1.081 78 K CA -0.084 56.203 56.287 0.001 0.000 1.053 78 K CB 1.369 33.882 32.500 0.021 0.000 0.908 78 K HN 0.860 nan 8.250 nan 0.000 0.556 79 G N 0.692 109.512 108.800 0.034 0.000 2.590 79 G HA2 0.515 4.475 3.960 0.000 0.000 0.310 79 G HA3 0.515 4.475 3.960 0.000 0.000 0.310 79 G C -1.021 173.959 174.900 0.132 0.000 1.347 79 G CA -0.505 44.666 45.100 0.118 0.000 0.963 79 G HN -0.122 nan 8.290 nan 0.000 0.494 80 F N 1.317 121.332 119.950 0.109 0.000 2.518 80 F HA 0.325 4.853 4.527 0.001 0.000 0.359 80 F C 1.382 177.267 175.800 0.143 0.000 1.118 80 F CA 0.489 58.595 58.000 0.177 0.000 1.287 80 F CB 1.344 40.539 39.000 0.324 0.000 1.132 80 F HN 0.260 nan 8.300 nan 0.000 0.587 81 S N 0.654 116.519 115.700 0.275 0.000 2.632 81 S HA 0.403 4.874 4.470 0.000 0.000 0.267 81 S C 0.792 175.520 174.600 0.214 0.000 1.276 81 S CA -0.003 58.293 58.200 0.160 0.000 0.998 81 S CB 1.273 64.514 63.200 0.070 0.000 0.953 81 S HN 0.836 nan 8.310 nan 0.000 0.547 82 T N -0.976 113.651 114.554 0.122 0.000 3.426 82 T HA 0.313 4.663 4.350 0.000 0.000 0.195 82 T C -0.227 174.547 174.700 0.123 0.000 0.963 82 T CA -0.225 61.962 62.100 0.146 0.000 1.154 82 T CB -0.137 68.773 68.868 0.069 0.000 1.377 82 T HN 0.616 nan 8.240 nan 0.000 0.342 83 H N -0.391 118.626 119.070 -0.089 0.000 2.974 83 H HA 0.365 4.921 4.556 0.001 0.000 0.366 83 H C -0.259 175.041 175.328 -0.045 0.000 1.155 83 H CA -0.317 55.703 56.048 -0.046 0.000 1.186 83 H CB 2.163 31.892 29.762 -0.055 0.000 1.799 83 H HN 0.588 nan 8.280 nan 0.000 0.541 84 H N 1.788 120.723 119.070 -0.226 0.000 2.546 84 H HA 0.037 4.593 4.556 -0.000 0.000 0.277 84 H C -0.173 175.040 175.328 -0.190 0.000 1.004 84 H CA 0.786 56.737 56.048 -0.162 0.000 1.231 84 H CB 0.395 30.078 29.762 -0.131 0.000 1.382 84 H HN 0.375 nan 8.280 nan 0.000 0.580 85 H N -0.115 119.113 119.070 0.264 0.000 2.661 85 H HA 0.078 4.634 4.556 -0.000 0.000 0.243 85 H C -1.086 174.343 175.328 0.169 0.000 1.410 85 H CA -0.497 55.681 56.048 0.216 0.000 1.509 85 H CB 0.361 30.231 29.762 0.180 0.000 1.761 85 H HN 0.236 nan 8.280 nan 0.000 0.576 86 M N 3.193 122.828 119.600 0.058 0.000 2.255 86 M HA 0.225 4.705 4.480 0.000 0.000 0.336 86 M C -0.390 175.753 176.300 -0.261 0.000 1.135 86 M CA 0.242 55.443 55.300 -0.166 0.000 1.145 86 M CB 0.434 32.817 32.600 -0.361 0.000 1.473 86 M HN 0.701 nan 8.290 nan 0.000 0.462 87 N N 1.884 120.312 118.700 -0.453 0.000 3.533 87 N HA 0.385 5.125 4.740 0.000 0.000 0.229 87 N C -2.992 172.092 175.510 -0.711 0.000 1.418 87 N CA -1.267 51.230 53.050 -0.921 0.000 0.880 87 N CB 0.021 37.998 38.487 -0.850 0.000 1.415 87 N HN 0.225 nan 8.380 nan 0.000 0.491 88 P HA -0.257 nan 4.420 nan 0.000 0.218 88 P C 1.238 178.354 177.300 -0.306 0.000 1.152 88 P CA 0.937 63.764 63.100 -0.454 0.000 0.857 88 P CB 0.427 31.875 31.700 -0.419 0.000 0.787 89 V N -0.634 119.090 119.914 -0.317 0.000 2.287 89 V HA -0.145 3.975 4.120 0.000 0.000 0.248 89 V C 2.044 178.010 176.094 -0.212 0.000 1.053 89 V CA 0.729 62.904 62.300 -0.208 0.000 1.027 89 V CB -0.461 31.262 31.823 -0.167 0.000 0.646 89 V HN -0.311 nan 8.190 nan 0.000 0.447 90 I N -0.079 120.328 120.570 -0.271 0.000 2.252 90 I HA -0.121 4.050 4.170 0.000 0.000 0.245 90 I C 2.059 178.046 176.117 -0.216 0.000 1.102 90 I CA -0.275 60.849 61.300 -0.293 0.000 1.385 90 I CB -0.779 36.971 38.000 -0.416 0.000 1.064 90 I HN 0.103 nan 8.210 nan 0.000 0.414 91 I N 1.134 121.579 120.570 -0.208 0.000 2.264 91 I HA -0.274 3.896 4.170 0.000 0.000 0.248 91 I C 2.712 178.678 176.117 -0.252 0.000 1.111 91 I CA 1.321 62.490 61.300 -0.218 0.000 1.382 91 I CB -0.497 37.391 38.000 -0.186 0.000 1.060 91 I HN 0.122 nan 8.210 nan 0.000 0.418 92 A N 0.961 123.669 122.820 -0.187 0.000 1.978 92 A HA -0.240 4.080 4.320 0.000 0.000 0.220 92 A C 2.296 179.814 177.584 -0.110 0.000 1.170 92 A CA 1.711 53.665 52.037 -0.137 0.000 0.636 92 A CB -0.453 18.484 19.000 -0.104 0.000 0.810 92 A HN 0.373 nan 8.150 nan 0.000 0.448 93 K N -1.798 118.534 120.400 -0.114 0.000 2.057 93 K HA -0.150 4.170 4.320 0.000 0.000 0.207 93 K C 2.197 178.758 176.600 -0.065 0.000 1.049 93 K CA 1.881 58.113 56.287 -0.091 0.000 0.931 93 K CB -0.571 31.863 32.500 -0.111 0.000 0.714 93 K HN 0.698 nan 8.250 nan 0.000 0.440 94 Y N 1.266 121.541 120.300 -0.042 0.000 2.397 94 Y HA 0.072 4.622 4.550 0.000 0.000 0.292 94 Y C 2.169 178.175 175.900 0.177 0.000 1.115 94 Y CA 0.657 58.819 58.100 0.104 0.000 1.208 94 Y CB -0.527 38.146 38.460 0.354 0.000 1.046 94 Y HN 0.005 nan 8.280 nan 0.000 0.552 95 R N -0.053 120.414 120.500 -0.055 0.000 2.224 95 R HA -0.335 4.005 4.340 0.000 0.000 0.255 95 R C 1.998 178.381 176.300 0.139 0.000 1.130 95 R CA 2.603 58.683 56.100 -0.033 0.000 0.957 95 R CB -0.554 29.689 30.300 -0.095 0.000 0.907 95 R HN 0.786 nan 8.270 nan 0.000 0.446 96 Q N 0.009 119.862 119.800 0.089 0.000 2.389 96 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 96 Q C 0.687 176.738 176.000 0.086 0.000 0.944 96 Q CA 0.434 56.285 55.803 0.080 0.000 0.908 96 Q CB 0.442 29.198 28.738 0.030 0.000 1.002 96 Q HN 0.230 nan 8.270 nan 0.000 0.493 97 V N -1.322 118.664 119.914 0.120 0.000 2.617 97 V HA 0.495 4.615 4.120 0.000 0.000 0.298 97 V C -2.723 173.517 176.094 0.242 0.000 1.048 97 V CA -2.824 59.521 62.300 0.076 0.000 0.964 97 V CB 1.179 32.998 31.823 -0.006 0.000 1.004 97 V HN -0.148 nan 8.190 nan 0.000 0.466 98 P HA 0.330 nan 4.420 nan 0.000 0.274 98 P C -1.415 176.223 177.300 0.564 0.000 1.246 98 P CA -0.001 63.289 63.100 0.317 0.000 0.795 98 P CB 0.350 32.164 31.700 0.190 0.000 1.006 99 W N 0.591 121.994 121.300 0.172 0.000 2.761 99 W HA 0.483 5.143 4.660 0.000 0.000 0.340 99 W C -0.802 175.743 176.519 0.043 0.000 1.072 99 W CA -0.191 57.158 57.345 0.007 0.000 1.215 99 W CB 0.884 30.197 29.460 -0.244 0.000 1.420 99 W HN 0.066 nan 8.180 nan 0.000 0.519 100 I N 3.182 123.826 120.570 0.124 0.000 2.406 100 I HA 0.372 4.542 4.170 0.000 0.000 0.290 100 I C -1.152 174.993 176.117 0.047 0.000 0.999 100 I CA -1.203 60.183 61.300 0.144 0.000 1.124 100 I CB 0.830 38.852 38.000 0.037 0.000 1.289 100 I HN 0.164 nan 8.210 nan 0.000 0.441 101 F N 4.389 124.449 119.950 0.183 0.000 2.477 101 F HA 0.677 5.204 4.527 -0.000 0.000 0.335 101 F C 0.440 176.429 175.800 0.314 0.000 1.130 101 F CA -0.647 57.477 58.000 0.207 0.000 0.948 101 F CB 1.931 40.857 39.000 -0.123 0.000 1.154 101 F HN 0.473 nan 8.300 nan 0.000 0.439 102 A N 4.668 127.799 122.820 0.519 0.000 2.337 102 A HA 0.890 5.210 4.320 0.000 0.000 0.329 102 A C -0.752 176.982 177.584 0.249 0.000 1.146 102 A CA -0.669 51.522 52.037 0.256 0.000 0.800 102 A CB 0.734 19.778 19.000 0.073 0.000 1.220 102 A HN 0.719 nan 8.150 nan 0.000 0.472 103 I N 1.930 122.518 120.570 0.029 0.000 2.389 103 I HA 0.378 4.548 4.170 0.000 0.000 0.288 103 I C -1.405 174.618 176.117 -0.156 0.000 0.999 103 I CA -0.427 60.894 61.300 0.035 0.000 1.129 103 I CB 1.060 39.141 38.000 0.136 0.000 1.288 103 I HN 0.587 nan 8.210 nan 0.000 0.444 104 Y N 4.115 124.442 120.300 0.046 0.000 2.409 104 Y HA 0.442 4.993 4.550 0.001 0.000 0.339 104 Y C 0.454 176.366 175.900 0.019 0.000 1.033 104 Y CA -0.929 57.192 58.100 0.035 0.000 1.094 104 Y CB 1.552 40.025 38.460 0.022 0.000 1.210 104 Y HN 0.449 nan 8.280 nan 0.000 0.456 105 R N 2.155 122.761 120.500 0.177 0.000 2.870 105 R HA 0.374 4.715 4.340 0.000 0.000 0.254 105 R C 0.814 177.176 176.300 0.103 0.000 1.392 105 R CA 0.862 57.025 56.100 0.105 0.000 1.322 105 R CB -0.713 29.632 30.300 0.076 0.000 1.205 105 R HN 1.078 nan 8.270 nan 0.000 0.597 106 G N 3.764 112.618 108.800 0.089 0.000 4.026 106 G HA2 -0.328 3.632 3.960 0.000 0.000 0.309 106 G HA3 -0.328 3.632 3.960 0.000 0.000 0.309 106 G C 0.468 175.393 174.900 0.040 0.000 1.411 106 G CA 0.309 45.437 45.100 0.046 0.000 1.037 106 G HN 0.492 nan 8.290 nan 0.000 0.687 107 I N 2.508 123.109 120.570 0.052 0.000 4.403 107 I HA 0.501 4.671 4.170 0.000 0.000 0.331 107 I C 1.639 177.843 176.117 0.145 0.000 1.327 107 I CA 0.787 62.106 61.300 0.033 0.000 1.175 107 I CB 0.090 38.080 38.000 -0.016 0.000 1.165 107 I HN 0.683 nan 8.210 nan 0.000 0.413 108 A N 1.878 124.794 122.820 0.159 0.000 2.320 108 A HA 0.437 4.757 4.320 0.000 0.000 0.287 108 A C 0.019 177.726 177.584 0.205 0.000 1.181 108 A CA -0.257 51.874 52.037 0.156 0.000 0.831 108 A CB 0.422 19.475 19.000 0.089 0.000 1.102 108 A HN 0.226 nan 8.150 nan 0.000 0.513 109 I N 2.035 122.689 120.570 0.141 0.000 2.496 109 I HA 0.100 4.270 4.170 0.000 0.000 0.285 109 I C 1.052 177.161 176.117 -0.014 0.000 1.080 109 I CA 0.228 61.460 61.300 -0.113 0.000 1.404 109 I CB 0.840 38.692 38.000 -0.247 0.000 1.403 109 I HN 1.025 nan 8.210 nan 0.000 0.539 110 E N 6.008 126.183 120.200 -0.041 0.000 2.228 110 E HA 0.307 4.658 4.350 0.000 0.000 0.197 110 E C -0.155 176.536 176.600 0.152 0.000 0.909 110 E CA 0.196 56.640 56.400 0.073 0.000 0.911 110 E CB 0.604 30.342 29.700 0.064 0.000 0.887 110 E HN 0.725 nan 8.360 nan 0.000 0.481 111 A N 0.514 123.411 122.820 0.128 0.000 2.594 111 A HA 0.623 4.943 4.320 0.000 0.000 0.295 111 A C -1.475 176.211 177.584 0.169 0.000 1.071 111 A CA -0.682 51.482 52.037 0.212 0.000 0.685 111 A CB 1.208 20.358 19.000 0.250 0.000 1.285 111 A HN 0.197 nan 8.150 nan 0.000 0.405 112 I N 1.190 121.851 120.570 0.150 0.000 2.447 112 I HA 0.385 4.555 4.170 0.000 0.000 0.287 112 I C -1.615 174.567 176.117 0.109 0.000 1.023 112 I CA -0.312 61.069 61.300 0.135 0.000 1.083 112 I CB 1.647 39.664 38.000 0.029 0.000 1.245 112 I HN 0.646 nan 8.210 nan 0.000 0.434 113 Y N 5.193 125.591 120.300 0.162 0.000 2.341 113 Y HA 0.459 5.010 4.550 0.000 0.000 0.338 113 Y C 0.211 176.236 175.900 0.208 0.000 0.965 113 Y CA -0.573 57.612 58.100 0.141 0.000 1.108 113 Y CB 1.765 40.273 38.460 0.079 0.000 1.180 113 Y HN 0.445 nan 8.280 nan 0.000 0.458 114 R N 4.453 125.128 120.500 0.292 0.000 2.349 114 R HA 0.587 4.928 4.340 0.000 0.000 0.299 114 R C -1.673 174.805 176.300 0.297 0.000 1.027 114 R CA -0.365 55.910 56.100 0.291 0.000 0.958 114 R CB 0.615 31.036 30.300 0.201 0.000 1.047 114 R HN 0.791 nan 8.270 nan 0.000 0.468 115 L N 3.606 125.041 121.223 0.353 0.000 2.385 115 L HA 0.362 4.703 4.340 0.000 0.000 0.273 115 L C -0.454 176.545 176.870 0.215 0.000 0.990 115 L CA -0.902 54.086 54.840 0.247 0.000 0.821 115 L CB 2.201 44.421 42.059 0.269 0.000 1.279 115 L HN 0.653 nan 8.230 nan 0.000 0.412 116 E N 3.707 123.985 120.200 0.131 0.000 2.349 116 E HA 0.187 4.537 4.350 0.000 0.000 0.265 116 E C -1.852 174.798 176.600 0.084 0.000 1.064 116 E CA -1.813 54.656 56.400 0.116 0.000 0.886 116 E CB 0.992 30.741 29.700 0.083 0.000 1.036 116 E HN 0.352 nan 8.360 nan 0.000 0.413 117 P HA -0.205 nan 4.420 nan 0.000 0.216 117 P C 1.318 178.655 177.300 0.061 0.000 1.153 117 P CA 1.541 64.716 63.100 0.126 0.000 0.858 117 P CB 0.253 32.049 31.700 0.159 0.000 0.789 118 K N -0.177 120.256 120.400 0.056 0.000 2.089 118 K HA -0.236 4.084 4.320 0.000 0.000 0.210 118 K C 1.452 178.056 176.600 0.006 0.000 1.048 118 K CA 2.014 58.323 56.287 0.037 0.000 0.926 118 K CB -0.545 31.978 32.500 0.039 0.000 0.714 118 K HN 0.089 nan 8.250 nan 0.000 0.448 119 D N 0.385 120.781 120.400 -0.007 0.000 2.224 119 D HA -0.085 4.555 4.640 0.000 0.000 0.205 119 D C 1.697 177.944 176.300 -0.089 0.000 0.965 119 D CA 0.760 54.738 54.000 -0.037 0.000 0.852 119 D CB 0.083 40.852 40.800 -0.050 0.000 0.947 119 D HN 0.273 nan 8.370 nan 0.000 0.494 120 L N 0.562 121.672 121.223 -0.188 0.000 2.599 120 L HA 0.037 4.378 4.340 0.000 0.000 0.230 120 L C 2.101 178.557 176.870 -0.691 0.000 1.141 120 L CA 0.189 54.748 54.840 -0.468 0.000 0.877 120 L CB -0.026 41.605 42.059 -0.712 0.000 1.009 120 L HN -0.101 nan 8.230 nan 0.000 0.447 121 E N 0.721 120.742 120.200 -0.298 0.000 2.077 121 E HA -0.198 4.152 4.350 0.000 0.000 0.193 121 E C 1.865 178.321 176.600 -0.241 0.000 0.989 121 E CA 1.072 57.364 56.400 -0.178 0.000 0.800 121 E CB 0.076 29.768 29.700 -0.014 0.000 0.746 121 E HN 0.059 nan 8.360 nan 0.000 0.452 122 F N 0.825 120.573 119.950 -0.336 0.000 2.147 122 F HA -0.201 4.327 4.527 0.000 0.000 0.301 122 F C 1.160 176.545 175.800 -0.693 0.000 1.084 122 F CA 0.404 58.136 58.000 -0.447 0.000 1.268 122 F CB -0.115 38.599 39.000 -0.476 0.000 1.009 122 F HN -0.078 nan 8.300 nan 0.000 0.486 123 Y N -1.264 118.459 120.300 -0.962 0.000 2.243 123 Y HA -0.149 4.401 4.550 0.001 0.000 0.293 123 Y C 2.334 177.479 175.900 -1.258 0.000 1.124 123 Y CA 1.690 58.978 58.100 -1.354 0.000 1.159 123 Y CB -1.129 36.496 38.460 -1.391 0.000 1.008 123 Y HN 0.026 nan 8.280 nan 0.000 0.527 124 Y N 0.538 120.511 120.300 -0.545 0.000 2.256 124 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 124 Y C 2.353 178.131 175.900 -0.203 0.000 1.155 124 Y CA -0.554 57.405 58.100 -0.236 0.000 1.203 124 Y CB -0.820 37.609 38.460 -0.051 0.000 0.980 124 Y HN -0.148 nan 8.280 nan 0.000 0.530 125 D N 0.064 120.366 120.400 -0.164 0.000 2.078 125 D HA -0.119 4.521 4.640 0.000 0.000 0.193 125 D C 1.611 177.807 176.300 -0.174 0.000 0.990 125 D CA 0.807 54.725 54.000 -0.137 0.000 0.827 125 D CB -0.005 40.686 40.800 -0.181 0.000 0.975 125 D HN 0.318 nan 8.370 nan 0.000 0.451 126 K N 0.901 121.049 120.400 -0.419 0.000 2.074 126 K HA -0.122 4.198 4.320 0.000 0.000 0.209 126 K C 1.920 178.487 176.600 -0.055 0.000 1.048 126 K CA 0.841 56.921 56.287 -0.345 0.000 0.926 126 K CB -0.023 32.082 32.500 -0.657 0.000 0.713 126 K HN 0.131 nan 8.250 nan 0.000 0.444 127 W N 1.152 122.432 121.300 -0.033 0.000 2.380 127 W HA 0.001 4.662 4.660 0.001 0.000 0.317 127 W C 1.986 178.505 176.519 -0.001 0.000 1.196 127 W CA -0.472 56.878 57.345 0.008 0.000 1.307 127 W CB -0.864 28.612 29.460 0.026 0.000 1.157 127 W HN 0.072 nan 8.180 nan 0.000 0.483 128 E N 0.465 120.790 120.200 0.208 0.000 2.070 128 E HA -0.276 4.074 4.350 0.000 0.000 0.197 128 E C 2.365 179.026 176.600 0.102 0.000 1.004 128 E CA 1.904 58.346 56.400 0.070 0.000 0.805 128 E CB -0.236 29.512 29.700 0.079 0.000 0.744 128 E HN 0.065 nan 8.360 nan 0.000 0.451 129 R N 0.733 121.326 120.500 0.156 0.000 2.083 129 R HA -0.204 4.136 4.340 0.000 0.000 0.237 129 R C 2.485 178.890 176.300 0.175 0.000 1.137 129 R CA 2.039 58.255 56.100 0.193 0.000 0.951 129 R CB -0.165 30.195 30.300 0.099 0.000 0.851 129 R HN 0.029 nan 8.270 nan 0.000 0.434 130 K N -0.551 119.941 120.400 0.154 0.000 2.026 130 K HA -0.224 4.096 4.320 0.000 0.000 0.208 130 K C 1.888 178.576 176.600 0.146 0.000 1.048 130 K CA 1.732 58.107 56.287 0.148 0.000 0.929 130 K CB -0.409 32.200 32.500 0.182 0.000 0.713 130 K HN 0.240 nan 8.250 nan 0.000 0.439 131 W N 0.985 122.231 121.300 -0.090 0.000 2.302 131 W HA -0.302 4.358 4.660 -0.000 0.000 0.320 131 W C 1.790 178.133 176.519 -0.293 0.000 1.241 131 W CA 2.070 59.283 57.345 -0.221 0.000 1.264 131 W CB -0.747 28.489 29.460 -0.373 0.000 1.154 131 W HN 0.171 nan 8.180 nan 0.000 0.483 132 Y N -0.390 119.882 120.300 -0.047 0.000 2.092 132 Y HA -0.131 4.420 4.550 0.001 0.000 0.282 132 Y C 2.453 178.255 175.900 -0.164 0.000 1.126 132 Y CA 1.813 59.755 58.100 -0.263 0.000 1.111 132 Y CB -1.405 37.003 38.460 -0.087 0.000 0.987 132 Y HN -0.314 nan 8.280 nan 0.000 0.489 133 S N 0.746 116.524 115.700 0.130 0.000 3.613 133 S HA -0.031 4.439 4.470 0.000 0.000 0.220 133 S C 0.598 175.216 174.600 0.029 0.000 1.261 133 S CA 0.717 58.960 58.200 0.072 0.000 1.143 133 S CB -0.598 62.650 63.200 0.081 0.000 1.315 133 S HN 0.498 nan 8.310 nan 0.000 0.450 134 D N -0.242 120.148 120.400 -0.016 0.000 2.440 134 D HA 0.049 4.689 4.640 0.000 0.000 0.481 134 D C 0.758 177.018 176.300 -0.067 0.000 1.095 134 D CA 0.761 54.742 54.000 -0.032 0.000 1.044 134 D CB 0.257 41.040 40.800 -0.029 0.000 1.513 134 D HN 0.554 nan 8.370 nan 0.000 0.416 135 G N 1.683 110.431 108.800 -0.087 0.000 2.167 135 G HA2 -0.214 3.746 3.960 0.000 0.000 0.194 135 G HA3 -0.214 3.746 3.960 0.000 0.000 0.194 135 G C -0.016 174.809 174.900 -0.125 0.000 1.027 135 G CA 0.214 45.288 45.100 -0.043 0.000 0.717 135 G HN 0.405 nan 8.290 nan 0.000 0.501 136 H N -1.167 117.527 119.070 -0.626 0.000 2.677 136 H HA -0.154 4.402 4.556 0.000 0.000 0.321 136 H C 0.661 175.481 175.328 -0.848 0.000 1.171 136 H CA 1.777 57.059 56.048 -1.276 0.000 1.139 136 H CB -0.682 28.549 29.762 -0.885 0.000 1.515 136 H HN 0.776 nan 8.280 nan 0.000 0.423 137 K N 1.143 121.228 120.400 -0.525 0.000 2.244 137 K HA 0.192 4.512 4.320 0.000 0.000 0.260 137 K C -0.709 176.018 176.600 0.211 0.000 0.951 137 K CA -0.980 55.264 56.287 -0.072 0.000 0.826 137 K CB 1.014 33.492 32.500 -0.037 0.000 1.108 137 K HN 0.078 nan 8.250 nan 0.000 0.433 138 D N 4.212 124.833 120.400 0.369 0.000 2.368 138 D HA 0.035 4.676 4.640 0.000 0.000 0.268 138 D C 0.148 176.539 176.300 0.153 0.000 1.298 138 D CA 0.325 54.547 54.000 0.370 0.000 0.938 138 D CB 0.068 41.092 40.800 0.372 0.000 1.101 138 D HN 0.382 nan 8.370 nan 0.000 0.509 139 I N 2.522 123.167 120.570 0.124 0.000 2.683 139 I HA -0.131 4.039 4.170 0.000 0.000 0.286 139 I C 1.205 177.276 176.117 -0.077 0.000 1.175 139 I CA 0.110 61.415 61.300 0.008 0.000 1.429 139 I CB 0.166 38.131 38.000 -0.058 0.000 1.371 139 I HN 0.141 nan 8.210 nan 0.000 0.569 140 N N 6.718 125.366 118.700 -0.086 0.000 2.555 140 N HA 0.022 4.762 4.740 0.000 0.000 0.244 140 N C -0.134 175.279 175.510 -0.162 0.000 1.114 140 N CA -0.030 52.942 53.050 -0.130 0.000 0.963 140 N CB -0.332 38.097 38.487 -0.097 0.000 1.276 140 N HN 0.550 nan 8.380 nan 0.000 0.510 141 N N 1.967 120.557 118.700 -0.183 0.000 2.641 141 N HA -0.124 4.616 4.740 0.000 0.000 0.267 141 N C -2.612 172.817 175.510 -0.134 0.000 1.087 141 N CA 0.133 53.077 53.050 -0.176 0.000 0.731 141 N CB -0.311 38.041 38.487 -0.226 0.000 0.886 141 N HN 0.453 nan 8.380 nan 0.000 0.547 142 P HA 0.172 nan 4.420 nan 0.000 0.274 142 P C -0.611 176.705 177.300 0.026 0.000 1.231 142 P CA 0.063 63.127 63.100 -0.060 0.000 0.790 142 P CB 0.838 32.464 31.700 -0.123 0.000 0.951 143 K N 1.435 121.900 120.400 0.109 0.000 2.203 143 K HA 0.569 4.889 4.320 0.000 0.000 0.251 143 K C -0.199 176.434 176.600 0.055 0.000 0.944 143 K CA -0.821 55.535 56.287 0.114 0.000 0.829 143 K CB 1.583 34.139 32.500 0.094 0.000 1.125 143 K HN 0.399 nan 8.250 nan 0.000 0.430 144 I N 3.814 124.415 120.570 0.051 0.000 2.315 144 I HA 0.234 4.404 4.170 0.000 0.000 0.291 144 I C -2.232 173.920 176.117 0.059 0.000 1.006 144 I CA -2.474 58.727 61.300 -0.164 0.000 1.265 144 I CB 1.369 39.289 38.000 -0.133 0.000 1.387 144 I HN 0.224 nan 8.210 nan 0.000 0.475 145 P HA 0.014 nan 4.420 nan 0.000 0.267 145 P C 1.034 178.434 177.300 0.167 0.000 1.209 145 P CA -0.071 63.106 63.100 0.128 0.000 0.763 145 P CB 0.846 32.621 31.700 0.126 0.000 0.816 146 V N 4.047 124.088 119.914 0.211 0.000 2.469 146 V HA -0.256 3.864 4.120 0.000 0.000 0.251 146 V C 2.319 178.440 176.094 0.045 0.000 1.064 146 V CA 1.680 64.112 62.300 0.220 0.000 1.066 146 V CB -0.809 31.106 31.823 0.153 0.000 0.667 146 V HN 0.672 nan 8.190 nan 0.000 0.461 147 K N -0.523 119.913 120.400 0.060 0.000 2.097 147 K HA -0.204 4.117 4.320 0.000 0.000 0.205 147 K C 2.192 178.819 176.600 0.045 0.000 1.050 147 K CA 1.694 57.999 56.287 0.030 0.000 0.938 147 K CB -0.339 32.197 32.500 0.059 0.000 0.718 147 K HN 0.576 nan 8.250 nan 0.000 0.442 148 Y N 1.383 121.665 120.300 -0.030 0.000 2.200 148 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 148 Y C 1.993 177.842 175.900 -0.084 0.000 1.137 148 Y CA 1.336 59.439 58.100 0.006 0.000 1.163 148 Y CB -0.292 38.173 38.460 0.008 0.000 0.988 148 Y HN -0.197 nan 8.280 nan 0.000 0.518 149 V N 0.517 120.289 119.914 -0.236 0.000 2.407 149 V HA -0.371 3.749 4.120 0.000 0.000 0.248 149 V C 2.418 178.166 176.094 -0.576 0.000 1.055 149 V CA 2.288 64.257 62.300 -0.553 0.000 1.049 149 V CB -0.673 30.683 31.823 -0.780 0.000 0.662 149 V HN 0.474 nan 8.190 nan 0.000 0.455 150 M N -0.519 118.741 119.600 -0.567 0.000 2.132 150 M HA -0.169 4.311 4.480 0.000 0.000 0.263 150 M C 2.308 178.429 176.300 -0.297 0.000 1.065 150 M CA 1.925 56.787 55.300 -0.729 0.000 1.122 150 M CB -0.311 32.012 32.600 -0.461 0.000 1.365 150 M HN 0.381 nan 8.290 nan 0.000 0.411 151 E N -0.416 119.660 120.200 -0.206 0.000 2.072 151 E HA -0.158 4.193 4.350 0.000 0.000 0.190 151 E C 1.822 178.260 176.600 -0.270 0.000 0.982 151 E CA 1.105 57.395 56.400 -0.184 0.000 0.803 151 E CB 0.167 29.768 29.700 -0.165 0.000 0.755 151 E HN 0.542 nan 8.360 nan 0.000 0.453 152 H N -0.818 118.034 119.070 -0.363 0.000 2.486 152 H HA 0.167 4.723 4.556 0.000 0.000 0.287 152 H C 1.112 176.305 175.328 -0.225 0.000 1.010 152 H CA 0.510 56.336 56.048 -0.370 0.000 1.324 152 H CB 0.227 29.571 29.762 -0.698 0.000 1.446 152 H HN 0.159 nan 8.280 nan 0.000 0.537 153 G N 0.361 109.118 108.800 -0.071 0.000 2.553 153 G HA2 0.201 4.161 3.960 0.000 0.000 0.278 153 G HA3 0.201 4.161 3.960 0.000 0.000 0.278 153 G C -0.261 174.761 174.900 0.203 0.000 1.349 153 G CA -0.033 45.114 45.100 0.078 0.000 1.037 153 G HN 0.240 nan 8.290 nan 0.000 0.508 154 T N -1.560 113.137 114.554 0.239 0.000 2.906 154 T HA 0.379 4.730 4.350 0.000 0.000 0.302 154 T C -0.225 174.469 174.700 -0.009 0.000 1.002 154 T CA -0.726 61.449 62.100 0.125 0.000 0.988 154 T CB 0.955 69.860 68.868 0.063 0.000 0.972 154 T HN 0.548 nan 8.240 nan 0.000 0.447 155 K N 4.761 124.987 120.400 -0.289 0.000 2.437 155 K HA 0.102 4.422 4.320 0.000 0.000 0.277 155 K C 1.056 177.471 176.600 -0.308 0.000 1.073 155 K CA 0.204 56.044 56.287 -0.744 0.000 1.105 155 K CB -0.030 32.016 32.500 -0.757 0.000 0.881 155 K HN 0.801 nan 8.250 nan 0.000 0.475 156 I N 1.945 122.388 120.570 -0.212 0.000 4.025 156 I HA 0.288 4.458 4.170 0.000 0.000 0.336 156 I C -0.450 175.678 176.117 0.019 0.000 1.390 156 I CA -0.640 60.620 61.300 -0.066 0.000 1.099 156 I CB 0.092 38.086 38.000 -0.010 0.000 1.049 156 I HN 0.561 nan 8.210 nan 0.000 0.394 157 Y N 0.000 120.193 120.300 -0.179 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 157 Y CA 0.000 58.024 58.100 -0.127 0.000 1.940 157 Y CB 0.000 38.406 38.460 -0.089 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758