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 1pvu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGXXGNDAVD 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 0.000 174.565 174.600 -0.058 0.000 1.055 2 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 2 S CB 0.000 63.111 63.200 -0.149 0.000 0.593 3 H N 3.684 122.748 119.070 -0.011 0.000 2.929 3 H HA 0.184 4.740 4.556 -0.001 0.000 0.317 3 H C -1.981 173.345 175.328 -0.005 0.000 1.031 3 H CA -0.992 55.051 56.048 -0.008 0.000 1.466 3 H CB 0.543 30.300 29.762 -0.009 0.000 1.482 3 H HN 0.159 nan 8.280 nan 0.000 0.561 4 P HA -0.146 nan 4.420 nan 0.000 0.226 4 P C 0.601 177.934 177.300 0.055 0.000 1.146 4 P CA 0.869 64.006 63.100 0.061 0.000 0.773 4 P CB 0.274 32.002 31.700 0.045 0.000 0.772 5 D N -1.075 119.365 120.400 0.066 0.000 2.351 5 D HA -0.115 4.525 4.640 -0.001 0.000 0.216 5 D C 1.711 178.040 176.300 0.049 0.000 0.968 5 D CA 0.567 54.589 54.000 0.038 0.000 0.899 5 D CB -0.413 40.385 40.800 -0.004 0.000 0.907 5 D HN 0.153 nan 8.370 nan 0.000 0.514 6 L N 1.084 122.344 121.223 0.062 0.000 2.079 6 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 6 L C 1.444 178.340 176.870 0.044 0.000 1.081 6 L CA 1.541 56.410 54.840 0.047 0.000 0.752 6 L CB -0.435 41.646 42.059 0.036 0.000 0.896 6 L HN -0.118 nan 8.230 nan 0.000 0.433 7 N N -0.017 118.708 118.700 0.042 0.000 2.069 7 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 7 N C 1.818 177.360 175.510 0.054 0.000 1.031 7 N CA 1.417 54.492 53.050 0.042 0.000 0.852 7 N CB -0.386 38.122 38.487 0.035 0.000 1.018 7 N HN 0.237 nan 8.380 nan 0.000 0.423 8 K N 0.956 121.387 120.400 0.051 0.000 2.026 8 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 8 K C 1.849 178.499 176.600 0.084 0.000 1.048 8 K CA 0.628 56.948 56.287 0.055 0.000 0.929 8 K CB -0.844 31.678 32.500 0.037 0.000 0.713 8 K HN 0.126 nan 8.250 nan 0.000 0.439 9 L N 0.330 121.606 121.223 0.089 0.000 1.990 9 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 9 L C 1.862 178.845 176.870 0.187 0.000 1.072 9 L CA 1.775 56.696 54.840 0.134 0.000 0.755 9 L CB -0.756 41.357 42.059 0.090 0.000 0.889 9 L HN 0.197 nan 8.230 nan 0.000 0.432 10 L N -0.334 120.967 121.223 0.130 0.000 2.083 10 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 10 L C 2.609 179.578 176.870 0.165 0.000 1.083 10 L CA 1.729 56.654 54.840 0.142 0.000 0.752 10 L CB -1.486 40.621 42.059 0.080 0.000 0.899 10 L HN 0.473 nan 8.230 nan 0.000 0.433 11 E N -0.444 119.836 120.200 0.133 0.000 2.085 11 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 11 E C 2.370 179.084 176.600 0.189 0.000 0.994 11 E CA 1.050 57.531 56.400 0.134 0.000 0.801 11 E CB -0.054 29.705 29.700 0.099 0.000 0.743 11 E HN 0.404 nan 8.360 nan 0.000 0.453 12 L N -0.188 121.152 121.223 0.195 0.000 2.131 12 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 12 L C 2.371 179.379 176.870 0.230 0.000 1.087 12 L CA 0.451 55.415 54.840 0.207 0.000 0.767 12 L CB -0.436 41.712 42.059 0.148 0.000 0.917 12 L HN 0.416 nan 8.230 nan 0.000 0.441 13 W N 2.567 123.932 121.300 0.108 0.000 2.321 13 W HA -0.189 4.471 4.660 -0.000 0.000 0.306 13 W C -0.647 175.916 176.519 0.074 0.000 1.217 13 W CA 1.798 59.199 57.345 0.095 0.000 1.257 13 W CB -1.237 28.264 29.460 0.067 0.000 1.145 13 W HN 0.130 nan 8.180 nan 0.000 0.509 14 P HA -0.176 nan 4.420 nan 0.000 0.218 14 P C 0.702 177.821 177.300 -0.301 0.000 1.148 14 P CA 2.184 65.171 63.100 -0.188 0.000 0.822 14 P CB -0.318 31.279 31.700 -0.172 0.000 0.784 15 H N -2.076 116.907 119.070 -0.145 0.000 2.436 15 H HA 0.030 4.586 4.556 -0.001 0.000 0.294 15 H C 1.746 176.965 175.328 -0.182 0.000 1.048 15 H CA 0.620 56.597 56.048 -0.119 0.000 1.353 15 H CB -0.585 29.132 29.762 -0.075 0.000 1.414 15 H HN 0.045 nan 8.280 nan 0.000 0.536 16 I N 0.453 120.895 120.570 -0.214 0.000 2.202 16 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 16 I C 2.485 178.354 176.117 -0.414 0.000 1.091 16 I CA 1.206 62.307 61.300 -0.330 0.000 1.368 16 I CB -0.255 37.433 38.000 -0.519 0.000 1.058 16 I HN 0.165 nan 8.210 nan 0.000 0.410 17 Q N 0.859 120.262 119.800 -0.661 0.000 2.077 17 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 17 Q C 2.132 178.028 176.000 -0.174 0.000 0.989 17 Q CA 1.881 57.458 55.803 -0.378 0.000 0.853 17 Q CB -0.303 28.252 28.738 -0.306 0.000 0.907 17 Q HN 0.499 nan 8.270 nan 0.000 0.418 18 E N -1.432 118.691 120.200 -0.128 0.000 2.070 18 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 18 E C 1.767 178.356 176.600 -0.018 0.000 1.004 18 E CA 1.318 57.686 56.400 -0.054 0.000 0.805 18 E CB -0.285 29.401 29.700 -0.023 0.000 0.744 18 E HN 0.484 nan 8.360 nan 0.000 0.451 19 Y N 1.202 121.430 120.300 -0.120 0.000 2.224 19 Y HA -0.265 4.285 4.550 -0.001 0.000 0.289 19 Y C 2.377 178.194 175.900 -0.138 0.000 1.146 19 Y CA 2.069 60.102 58.100 -0.112 0.000 1.182 19 Y CB -0.111 38.278 38.460 -0.119 0.000 0.983 19 Y HN 0.032 nan 8.280 nan 0.000 0.524 20 Q N 0.340 120.059 119.800 -0.135 0.000 2.172 20 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 20 Q C 1.529 177.433 176.000 -0.160 0.000 0.964 20 Q CA 1.967 57.647 55.803 -0.203 0.000 0.855 20 Q CB -0.298 28.320 28.738 -0.199 0.000 0.918 20 Q HN 0.427 nan 8.270 nan 0.000 0.444 21 D N -0.069 120.260 120.400 -0.118 0.000 2.097 21 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 21 D C 1.734 177.977 176.300 -0.095 0.000 0.989 21 D CA 0.927 54.875 54.000 -0.088 0.000 0.827 21 D CB -0.240 40.521 40.800 -0.064 0.000 0.966 21 D HN 0.268 nan 8.370 nan 0.000 0.456 22 L N 1.070 122.225 121.223 -0.113 0.000 2.079 22 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 22 L C 2.160 178.988 176.870 -0.069 0.000 1.081 22 L CA 1.660 56.449 54.840 -0.084 0.000 0.752 22 L CB -0.717 41.261 42.059 -0.135 0.000 0.896 22 L HN -0.027 nan 8.230 nan 0.000 0.433 23 A N -0.962 121.730 122.820 -0.213 0.000 1.933 23 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 23 A C 2.288 179.831 177.584 -0.067 0.000 1.175 23 A CA 1.800 53.739 52.037 -0.162 0.000 0.628 23 A CB -0.781 18.067 19.000 -0.252 0.000 0.814 23 A HN 0.478 nan 8.150 nan 0.000 0.444 24 L N -0.814 120.360 121.223 -0.082 0.000 2.046 24 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 24 L C 2.536 179.363 176.870 -0.072 0.000 1.077 24 L CA 1.649 56.450 54.840 -0.066 0.000 0.747 24 L CB -0.375 41.645 42.059 -0.065 0.000 0.896 24 L HN 0.358 nan 8.230 nan 0.000 0.432 25 K N -0.978 119.364 120.400 -0.097 0.000 2.160 25 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 25 K C 1.316 177.734 176.600 -0.304 0.000 1.047 25 K CA 1.106 57.275 56.287 -0.197 0.000 0.930 25 K CB -0.083 32.270 32.500 -0.245 0.000 0.720 25 K HN 0.435 nan 8.250 nan 0.000 0.450 26 H N -1.635 117.383 119.070 -0.087 0.000 2.528 26 H HA 0.147 4.702 4.556 -0.001 0.000 0.282 26 H C 0.796 176.083 175.328 -0.069 0.000 1.097 26 H CA 0.665 56.666 56.048 -0.078 0.000 1.121 26 H CB 1.244 30.949 29.762 -0.095 0.000 1.590 26 H HN 0.439 nan 8.280 nan 0.000 0.553 27 G N 1.481 110.284 108.800 0.005 0.000 2.157 27 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.239 27 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.239 27 G C 0.079 174.972 174.900 -0.011 0.000 0.982 27 G CA -0.148 44.949 45.100 -0.005 0.000 0.650 27 G HN 0.297 nan 8.290 nan 0.000 0.527 28 I N 0.962 121.519 120.570 -0.021 0.000 2.359 28 I HA 0.318 4.487 4.170 -0.001 0.000 0.284 28 I C 1.045 177.131 176.117 -0.052 0.000 1.018 28 I CA -0.793 60.484 61.300 -0.039 0.000 1.173 28 I CB 1.417 39.380 38.000 -0.062 0.000 1.326 28 I HN 0.029 nan 8.210 nan 0.000 0.462 29 N N 2.750 121.428 118.700 -0.037 0.000 2.331 29 N HA -0.085 4.654 4.740 -0.001 0.000 0.180 29 N C -0.071 175.412 175.510 -0.046 0.000 1.019 29 N CA 1.059 54.088 53.050 -0.036 0.000 0.881 29 N CB 0.254 38.731 38.487 -0.017 0.000 0.972 29 N HN 0.480 nan 8.380 nan 0.000 0.435 30 D N -0.501 119.868 120.400 -0.051 0.000 2.386 30 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 30 D C 0.891 177.133 176.300 -0.096 0.000 1.336 30 D CA -0.276 53.689 54.000 -0.058 0.000 0.976 30 D CB 0.923 41.725 40.800 0.005 0.000 1.257 30 D HN 0.085 nan 8.370 nan 0.000 0.570 31 I N -0.579 119.849 120.570 -0.237 0.000 2.567 31 I HA -0.070 4.099 4.170 -0.001 0.000 0.257 31 I C 0.791 176.869 176.117 -0.064 0.000 1.184 31 I CA 0.874 62.036 61.300 -0.231 0.000 1.451 31 I CB -0.307 37.477 38.000 -0.360 0.000 1.089 31 I HN 0.071 nan 8.210 nan 0.000 0.441 32 F N 1.605 121.587 119.950 0.053 0.000 2.645 32 F HA 0.412 4.939 4.527 -0.001 0.000 0.300 32 F C 0.731 176.548 175.800 0.029 0.000 1.115 32 F CA -0.407 57.620 58.000 0.045 0.000 1.355 32 F CB -0.514 38.525 39.000 0.066 0.000 1.026 32 F HN 0.161 nan 8.300 nan 0.000 0.536 33 Q N -0.057 119.835 119.800 0.152 0.000 2.359 33 Q HA 0.190 4.529 4.340 -0.001 0.000 0.274 33 Q C -0.575 175.458 176.000 0.055 0.000 1.074 33 Q CA -0.519 55.342 55.803 0.096 0.000 0.810 33 Q CB 2.459 31.244 28.738 0.078 0.000 1.342 33 Q HN 0.166 nan 8.270 nan 0.000 0.427 34 D N 2.184 122.609 120.400 0.042 0.000 2.701 34 D HA -0.227 4.413 4.640 -0.001 0.000 0.235 34 D C -0.230 176.080 176.300 0.017 0.000 1.155 34 D CA 0.891 54.907 54.000 0.027 0.000 0.649 34 D CB -0.898 39.916 40.800 0.023 0.000 1.050 34 D HN 0.771 nan 8.370 nan 0.000 0.425 35 N N -2.294 116.413 118.700 0.010 0.000 2.708 35 N HA -0.232 4.507 4.740 -0.001 0.000 0.251 35 N C 1.497 176.991 175.510 -0.026 0.000 1.123 35 N CA 1.049 54.083 53.050 -0.027 0.000 0.739 35 N CB -1.429 37.023 38.487 -0.059 0.000 1.113 35 N HN 0.608 nan 8.380 nan 0.000 0.561 36 G N 0.540 109.340 108.800 -0.001 0.000 2.556 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 36 G C 1.478 176.367 174.900 -0.018 0.000 1.156 36 G CA 1.558 46.648 45.100 -0.017 0.000 0.766 36 G HN 0.510 nan 8.290 nan 0.000 0.583 37 G N -0.205 108.612 108.800 0.029 0.000 2.534 37 G HA2 0.003 3.963 3.960 -0.001 0.000 0.217 37 G HA3 0.003 3.963 3.960 -0.001 0.000 0.217 37 G C 1.757 176.711 174.900 0.090 0.000 1.128 37 G CA 1.022 46.205 45.100 0.139 0.000 0.784 37 G HN 0.488 nan 8.290 nan 0.000 0.542 38 K N -0.650 119.721 120.400 -0.047 0.000 2.005 38 K HA 0.138 4.457 4.320 -0.001 0.000 0.206 38 K C 2.242 178.846 176.600 0.006 0.000 1.044 38 K CA 0.424 56.605 56.287 -0.178 0.000 0.942 38 K CB -0.328 31.837 32.500 -0.559 0.000 0.727 38 K HN 0.174 nan 8.250 nan 0.000 0.439 39 L N 1.612 122.843 121.223 0.012 0.000 2.051 39 L HA -0.195 4.145 4.340 -0.001 0.000 0.214 39 L C 2.011 178.877 176.870 -0.007 0.000 1.076 39 L CA 1.453 56.324 54.840 0.052 0.000 0.758 39 L CB -0.579 41.489 42.059 0.016 0.000 0.890 39 L HN 0.162 nan 8.230 nan 0.000 0.433 40 L N -0.803 120.387 121.223 -0.055 0.000 2.127 40 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 40 L C 2.434 179.231 176.870 -0.121 0.000 1.089 40 L CA 1.715 56.465 54.840 -0.149 0.000 0.757 40 L CB -0.546 41.358 42.059 -0.258 0.000 0.899 40 L HN 0.461 nan 8.230 nan 0.000 0.434 41 Q N -1.660 118.133 119.800 -0.012 0.000 2.123 41 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 41 Q C 2.186 178.133 176.000 -0.089 0.000 0.966 41 Q CA 1.546 57.333 55.803 -0.026 0.000 0.845 41 Q CB -0.133 28.636 28.738 0.051 0.000 0.907 41 Q HN 0.451 nan 8.270 nan 0.000 0.439 42 V N 1.280 121.173 119.914 -0.035 0.000 2.270 42 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 42 V C 2.210 178.228 176.094 -0.126 0.000 1.043 42 V CA 1.605 63.857 62.300 -0.081 0.000 1.014 42 V CB -0.591 31.221 31.823 -0.018 0.000 0.645 42 V HN 0.344 nan 8.190 nan 0.000 0.447 43 L N -0.534 120.609 121.223 -0.133 0.000 2.043 43 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 43 L C 2.403 179.143 176.870 -0.217 0.000 1.075 43 L CA 1.609 56.344 54.840 -0.174 0.000 0.752 43 L CB -0.712 41.223 42.059 -0.207 0.000 0.891 43 L HN 0.308 nan 8.230 nan 0.000 0.432 44 L N -0.659 120.410 121.223 -0.258 0.000 2.109 44 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 44 L C 2.470 179.253 176.870 -0.146 0.000 1.086 44 L CA 1.041 55.747 54.840 -0.223 0.000 0.760 44 L CB -0.337 41.594 42.059 -0.213 0.000 0.910 44 L HN 0.222 nan 8.230 nan 0.000 0.437 45 I N -0.733 119.739 120.570 -0.164 0.000 2.353 45 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 45 I C 2.471 178.525 176.117 -0.104 0.000 1.119 45 I CA 1.290 62.497 61.300 -0.155 0.000 1.417 45 I CB -0.297 37.518 38.000 -0.308 0.000 1.078 45 I HN 0.157 nan 8.210 nan 0.000 0.421 46 T N -0.423 114.057 114.554 -0.122 0.000 2.978 46 T HA 0.077 4.426 4.350 -0.001 0.000 0.262 46 T C 1.351 175.991 174.700 -0.099 0.000 1.063 46 T CA 1.126 63.156 62.100 -0.117 0.000 1.140 46 T CB -0.056 68.721 68.868 -0.153 0.000 0.886 46 T HN 0.638 nan 8.240 nan 0.000 0.470 47 G N 1.238 109.987 108.800 -0.085 0.000 2.147 47 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 47 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 47 G C 0.096 174.969 174.900 -0.045 0.000 1.005 47 G CA 0.143 45.216 45.100 -0.046 0.000 0.713 47 G HN 0.496 nan 8.290 nan 0.000 0.515 48 L N -0.475 120.700 121.223 -0.081 0.000 2.469 48 L HA 0.704 5.043 4.340 -0.001 0.000 0.253 48 L C 0.657 177.520 176.870 -0.013 0.000 1.143 48 L CA -0.372 54.425 54.840 -0.071 0.000 0.804 48 L CB 1.348 43.318 42.059 -0.147 0.000 1.214 48 L HN 0.142 nan 8.230 nan 0.000 0.476 49 T N 0.522 115.079 114.554 0.004 0.000 2.879 49 T HA 0.280 4.630 4.350 -0.001 0.000 0.290 49 T C -0.713 173.995 174.700 0.012 0.000 0.993 49 T CA -0.315 61.801 62.100 0.026 0.000 0.975 49 T CB 2.103 70.989 68.868 0.030 0.000 0.981 49 T HN 0.273 nan 8.240 nan 0.000 0.439 50 V N 4.765 124.684 119.914 0.009 0.000 2.649 50 V HA 0.484 4.604 4.120 -0.001 0.000 0.292 50 V C -0.689 175.407 176.094 0.003 0.000 1.055 50 V CA -0.489 61.810 62.300 -0.001 0.000 1.023 50 V CB 0.778 32.598 31.823 -0.005 0.000 0.992 50 V HN 0.619 nan 8.190 nan 0.000 0.480 51 L N 8.564 129.787 121.223 0.000 0.000 2.322 51 L HA 0.621 4.961 4.340 -0.001 0.000 0.279 51 L C -1.713 175.155 176.870 -0.003 0.000 1.036 51 L CA -1.885 52.955 54.840 0.000 0.000 0.807 51 L CB 1.081 43.140 42.059 0.000 0.000 1.226 51 L HN 0.615 nan 8.230 nan 0.000 0.433 52 P HA 0.160 nan 4.420 nan 0.000 0.271 52 P C 0.028 177.327 177.300 -0.001 0.000 1.233 52 P CA -0.412 62.687 63.100 -0.002 0.000 0.789 52 P CB 0.523 32.221 31.700 -0.003 0.000 0.951 57 N N 0.324 119.006 118.700 -0.030 0.000 2.681 57 N HA 0.486 5.226 4.740 -0.001 0.000 0.311 57 N C -0.124 175.357 175.510 -0.048 0.000 1.303 57 N CA -0.221 52.798 53.050 -0.052 0.000 0.926 57 N CB 1.224 39.683 38.487 -0.046 0.000 1.136 57 N HN 0.204 nan 8.380 nan 0.000 0.592 58 D N -1.039 119.325 120.400 -0.060 0.000 2.473 58 D HA 0.287 4.926 4.640 -0.001 0.000 0.242 58 D C -0.459 175.828 176.300 -0.021 0.000 1.106 58 D CA 0.271 54.242 54.000 -0.049 0.000 0.854 58 D CB 0.844 41.594 40.800 -0.083 0.000 1.192 58 D HN 0.388 nan 8.370 nan 0.000 0.503 59 A N 0.345 123.173 122.820 0.013 0.000 2.594 59 A HA 0.667 4.986 4.320 -0.001 0.000 0.291 59 A C -1.686 175.982 177.584 0.140 0.000 1.105 59 A CA -0.644 51.417 52.037 0.039 0.000 0.694 59 A CB 2.367 21.355 19.000 -0.019 0.000 1.291 59 A HN -0.059 nan 8.150 nan 0.000 0.410 60 V N 1.244 121.237 119.914 0.132 0.000 2.932 60 V HA 0.596 4.715 4.120 -0.001 0.000 0.307 60 V C -1.698 174.488 176.094 0.153 0.000 1.147 60 V CA -0.391 62.011 62.300 0.170 0.000 0.951 60 V CB 2.184 34.053 31.823 0.078 0.000 1.031 60 V HN 1.255 nan 8.190 nan 0.000 0.426 61 D N 2.978 123.510 120.400 0.220 0.000 2.529 61 D HA 0.261 4.901 4.640 -0.001 0.000 0.273 61 D C 0.866 177.218 176.300 0.086 0.000 1.197 61 D CA -0.289 53.793 54.000 0.137 0.000 1.070 61 D CB 0.525 41.440 40.800 0.192 0.000 1.134 61 D HN 0.474 nan 8.370 nan 0.000 0.590 62 N N -1.057 117.679 118.700 0.060 0.000 2.184 62 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 62 N C 1.126 176.660 175.510 0.040 0.000 1.011 62 N CA 1.236 54.310 53.050 0.041 0.000 0.867 62 N CB -0.121 38.386 38.487 0.033 0.000 0.993 62 N HN 0.538 nan 8.380 nan 0.000 0.433 63 A N -0.216 122.635 122.820 0.051 0.000 2.370 63 A HA 0.396 4.716 4.320 -0.001 0.000 0.238 63 A C 1.408 179.012 177.584 0.033 0.000 1.289 63 A CA 0.545 52.605 52.037 0.038 0.000 0.885 63 A CB -0.309 18.715 19.000 0.040 0.000 0.961 63 A HN 0.368 nan 8.150 nan 0.000 0.499 64 G N -0.915 107.908 108.800 0.039 0.000 2.179 64 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 64 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 64 G C 0.352 175.258 174.900 0.010 0.000 0.977 64 G CA 0.497 45.612 45.100 0.024 0.000 0.641 64 G HN 0.849 nan 8.290 nan 0.000 0.533 65 Q N 1.770 121.578 119.800 0.013 0.000 2.262 65 Q HA 0.460 4.800 4.340 -0.001 0.000 0.272 65 Q C 0.536 176.465 176.000 -0.119 0.000 1.076 65 Q CA 0.340 56.089 55.803 -0.091 0.000 0.905 65 Q CB 0.172 28.833 28.738 -0.127 0.000 1.182 65 Q HN 0.594 nan 8.270 nan 0.000 0.390 66 E N 3.024 123.128 120.200 -0.161 0.000 2.349 66 E HA 0.303 4.652 4.350 -0.001 0.000 0.262 66 E C -0.924 175.511 176.600 -0.275 0.000 1.088 66 E CA -0.313 56.035 56.400 -0.085 0.000 0.899 66 E CB 0.760 30.428 29.700 -0.053 0.000 1.044 66 E HN 0.551 nan 8.360 nan 0.000 0.420 67 Y N -0.435 119.826 120.300 -0.065 0.000 2.597 67 Y HA 0.227 4.776 4.550 -0.001 0.000 0.340 67 Y C 0.062 175.825 175.900 -0.228 0.000 1.097 67 Y CA -0.993 57.045 58.100 -0.104 0.000 1.037 67 Y CB 1.458 39.867 38.460 -0.085 0.000 1.305 67 Y HN 0.306 nan 8.280 nan 0.000 0.463 68 E N 1.435 121.488 120.200 -0.245 0.000 2.248 68 E HA 0.511 4.861 4.350 -0.001 0.000 0.272 68 E C -1.608 174.714 176.600 -0.463 0.000 1.008 68 E CA -0.810 55.220 56.400 -0.617 0.000 0.856 68 E CB 2.442 31.185 29.700 -1.595 0.000 1.120 68 E HN 0.441 nan 8.360 nan 0.000 0.397 69 L N 2.634 123.612 121.223 -0.408 0.000 2.439 69 L HA 0.392 4.732 4.340 -0.001 0.000 0.270 69 L C -1.522 175.214 176.870 -0.223 0.000 0.972 69 L CA -0.500 54.180 54.840 -0.266 0.000 0.836 69 L CB 1.173 43.142 42.059 -0.150 0.000 1.255 69 L HN 0.222 nan 8.230 nan 0.000 0.404 70 K N 3.225 123.509 120.400 -0.194 0.000 2.422 70 K HA 0.745 5.064 4.320 -0.001 0.000 0.251 70 K C -1.129 175.640 176.600 0.282 0.000 0.933 70 K CA -0.666 55.652 56.287 0.051 0.000 0.798 70 K CB 2.285 34.839 32.500 0.090 0.000 1.238 70 K HN 0.611 nan 8.250 nan 0.000 0.428 71 S N 1.721 117.660 115.700 0.398 0.000 2.542 71 S HA 0.755 5.225 4.470 -0.001 0.000 0.293 71 S C -0.308 174.500 174.600 0.346 0.000 1.089 71 S CA -0.847 57.600 58.200 0.413 0.000 0.961 71 S CB 1.295 64.744 63.200 0.416 0.000 1.062 71 S HN 0.562 nan 8.310 nan 0.000 0.483 72 I N -0.008 120.679 120.570 0.195 0.000 2.865 72 I HA 0.651 4.821 4.170 -0.001 0.000 0.302 72 I C -1.018 175.190 176.117 0.151 0.000 1.140 72 I CA -1.008 60.303 61.300 0.017 0.000 1.021 72 I CB 1.976 39.757 38.000 -0.364 0.000 1.233 72 I HN 0.416 nan 8.210 nan 0.000 0.427 73 N N 3.561 122.341 118.700 0.133 0.000 2.426 73 N HA 0.341 5.081 4.740 -0.001 0.000 0.257 73 N C 0.124 175.669 175.510 0.058 0.000 1.002 73 N CA -0.366 52.774 53.050 0.150 0.000 0.942 73 N CB 1.538 40.091 38.487 0.111 0.000 1.112 73 N HN 0.937 nan 8.380 nan 0.000 0.499 74 I N 2.468 123.071 120.570 0.054 0.000 2.756 74 I HA -0.174 3.996 4.170 -0.001 0.000 0.262 74 I C 0.738 176.867 176.117 0.020 0.000 1.225 74 I CA 0.823 62.132 61.300 0.015 0.000 1.472 74 I CB 0.231 38.248 38.000 0.030 0.000 1.094 74 I HN 0.527 nan 8.210 nan 0.000 0.454 75 D N 0.676 121.098 120.400 0.036 0.000 2.097 75 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 75 D C 2.154 178.465 176.300 0.018 0.000 0.989 75 D CA 1.415 55.431 54.000 0.027 0.000 0.827 75 D CB -0.140 40.679 40.800 0.031 0.000 0.966 75 D HN 0.381 nan 8.370 nan 0.000 0.456 76 L N -0.675 120.560 121.223 0.019 0.000 2.341 76 L HA 0.098 4.437 4.340 -0.001 0.000 0.214 76 L C 1.219 178.090 176.870 0.001 0.000 1.115 76 L CA 0.509 55.356 54.840 0.013 0.000 0.820 76 L CB 0.093 42.164 42.059 0.019 0.000 0.944 76 L HN -0.004 nan 8.230 nan 0.000 0.452 77 T N -1.480 113.064 114.554 -0.016 0.000 2.802 77 T HA 0.305 4.655 4.350 -0.001 0.000 0.311 77 T C -0.478 174.179 174.700 -0.071 0.000 1.405 77 T CA -0.581 61.497 62.100 -0.036 0.000 1.016 77 T CB 1.686 70.529 68.868 -0.041 0.000 1.352 77 T HN -0.151 nan 8.240 nan 0.000 0.498 78 K N 0.602 120.960 120.400 -0.070 0.000 2.438 78 K HA 0.344 4.664 4.320 -0.001 0.000 0.206 78 K C 0.585 177.123 176.600 -0.104 0.000 1.081 78 K CA -0.013 56.224 56.287 -0.083 0.000 1.053 78 K CB 1.255 33.738 32.500 -0.029 0.000 0.908 78 K HN 0.672 nan 8.250 nan 0.000 0.556 79 G N 0.704 109.440 108.800 -0.107 0.000 2.566 79 G HA2 0.563 4.522 3.960 -0.001 0.000 0.311 79 G HA3 0.563 4.522 3.960 -0.001 0.000 0.311 79 G C -1.158 173.699 174.900 -0.071 0.000 1.322 79 G CA -0.544 44.528 45.100 -0.047 0.000 0.969 79 G HN -0.100 nan 8.290 nan 0.000 0.490 80 F N 1.460 121.479 119.950 0.116 0.000 2.427 80 F HA 0.373 4.899 4.527 -0.001 0.000 0.352 80 F C 1.276 177.186 175.800 0.182 0.000 1.100 80 F CA 0.022 58.145 58.000 0.205 0.000 1.191 80 F CB 1.461 40.692 39.000 0.384 0.000 1.128 80 F HN 0.250 nan 8.300 nan 0.000 0.533 81 S N 0.783 116.679 115.700 0.327 0.000 2.624 81 S HA 0.372 4.841 4.470 -0.001 0.000 0.263 81 S C 0.921 175.694 174.600 0.288 0.000 1.287 81 S CA -0.028 58.302 58.200 0.217 0.000 0.990 81 S CB 1.382 64.685 63.200 0.171 0.000 0.950 81 S HN 0.834 nan 8.310 nan 0.000 0.561 82 T N -1.966 112.719 114.554 0.218 0.000 3.409 82 T HA 0.283 4.632 4.350 -0.001 0.000 0.242 82 T C -0.107 174.840 174.700 0.411 0.000 1.000 82 T CA -0.182 62.136 62.100 0.364 0.000 1.180 82 T CB -0.100 68.961 68.868 0.321 0.000 1.210 82 T HN 0.690 nan 8.240 nan 0.000 0.373 83 H N -0.484 118.663 119.070 0.128 0.000 3.085 83 H HA 0.289 4.845 4.556 -0.001 0.000 0.356 83 H C -0.248 175.088 175.328 0.013 0.000 1.178 83 H CA -0.443 55.687 56.048 0.136 0.000 1.214 83 H CB 1.587 31.434 29.762 0.142 0.000 1.881 83 H HN 0.302 nan 8.280 nan 0.000 0.538 84 H N 2.125 121.006 119.070 -0.314 0.000 2.547 84 H HA -0.007 4.549 4.556 -0.001 0.000 0.272 84 H C 0.077 175.332 175.328 -0.121 0.000 0.989 84 H CA 0.878 56.831 56.048 -0.159 0.000 1.214 84 H CB 0.618 30.321 29.762 -0.099 0.000 1.389 84 H HN 0.431 nan 8.280 nan 0.000 0.577 85 H N 0.404 119.382 119.070 -0.153 0.000 2.514 85 H HA 0.116 4.672 4.556 -0.001 0.000 0.226 85 H C -0.344 175.032 175.328 0.080 0.000 1.421 85 H CA -0.205 55.834 56.048 -0.015 0.000 1.394 85 H CB 0.252 30.012 29.762 -0.003 0.000 1.701 85 H HN 0.241 nan 8.280 nan 0.000 0.515 86 M N 1.423 121.065 119.600 0.071 0.000 2.274 86 M HA 0.366 4.845 4.480 -0.001 0.000 0.344 86 M C -0.707 175.580 176.300 -0.021 0.000 1.161 86 M CA -0.157 55.167 55.300 0.039 0.000 1.126 86 M CB 1.193 33.760 32.600 -0.056 0.000 1.522 86 M HN 0.349 nan 8.290 nan 0.000 0.461 87 N N 1.374 119.950 118.700 -0.208 0.000 2.972 87 N HA 0.620 5.359 4.740 -0.001 0.000 0.262 87 N C -2.918 172.208 175.510 -0.639 0.000 1.478 87 N CA -1.701 50.955 53.050 -0.657 0.000 0.841 87 N CB 0.642 38.822 38.487 -0.513 0.000 1.512 87 N HN 0.247 nan 8.380 nan 0.000 0.548 88 P HA -0.058 nan 4.420 nan 0.000 0.222 88 P C 0.878 177.964 177.300 -0.356 0.000 1.147 88 P CA 0.694 63.471 63.100 -0.539 0.000 0.790 88 P CB 0.273 31.612 31.700 -0.602 0.000 0.780 89 V N -0.548 119.161 119.914 -0.342 0.000 2.407 89 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 89 V C 2.251 178.185 176.094 -0.266 0.000 1.041 89 V CA 1.279 63.437 62.300 -0.237 0.000 1.040 89 V CB -0.927 30.787 31.823 -0.182 0.000 0.671 89 V HN 0.032 nan 8.190 nan 0.000 0.455 90 I N 0.292 120.666 120.570 -0.327 0.000 2.208 90 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 90 I C 2.364 178.125 176.117 -0.592 0.000 1.097 90 I CA 2.009 63.005 61.300 -0.508 0.000 1.363 90 I CB -1.010 36.629 38.000 -0.602 0.000 1.051 90 I HN 0.270 nan 8.210 nan 0.000 0.413 91 I N 0.950 121.272 120.570 -0.413 0.000 2.315 91 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 91 I C 2.773 178.728 176.117 -0.270 0.000 1.117 91 I CA 1.165 62.278 61.300 -0.312 0.000 1.404 91 I CB -0.508 37.400 38.000 -0.153 0.000 1.071 91 I HN 0.112 nan 8.210 nan 0.000 0.419 92 A N 1.284 123.976 122.820 -0.214 0.000 1.917 92 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 92 A C 2.331 179.849 177.584 -0.111 0.000 1.182 92 A CA 1.876 53.827 52.037 -0.143 0.000 0.633 92 A CB -0.466 18.459 19.000 -0.125 0.000 0.819 92 A HN 0.367 nan 8.150 nan 0.000 0.448 93 K N -1.424 118.898 120.400 -0.131 0.000 1.984 93 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 93 K C 1.921 178.570 176.600 0.083 0.000 1.046 93 K CA 1.523 57.779 56.287 -0.052 0.000 0.934 93 K CB -0.521 31.922 32.500 -0.094 0.000 0.717 93 K HN 0.469 nan 8.250 nan 0.000 0.438 94 Y N 1.792 122.057 120.300 -0.059 0.000 2.228 94 Y HA -0.213 4.336 4.550 -0.001 0.000 0.285 94 Y C 2.155 178.037 175.900 -0.031 0.000 1.178 94 Y CA 1.032 59.169 58.100 0.062 0.000 1.202 94 Y CB -0.696 37.803 38.460 0.066 0.000 0.974 94 Y HN 0.102 nan 8.280 nan 0.000 0.527 95 R N -0.179 120.279 120.500 -0.071 0.000 2.152 95 R HA -0.162 4.178 4.340 -0.001 0.000 0.232 95 R C 2.018 178.372 176.300 0.091 0.000 1.117 95 R CA 1.110 57.183 56.100 -0.044 0.000 0.981 95 R CB -0.262 29.998 30.300 -0.067 0.000 0.870 95 R HN 0.513 nan 8.270 nan 0.000 0.451 96 Q N 0.370 120.219 119.800 0.080 0.000 2.311 96 Q HA -0.004 4.335 4.340 -0.001 0.000 0.203 96 Q C 0.614 176.659 176.000 0.075 0.000 0.954 96 Q CA 0.786 56.627 55.803 0.064 0.000 0.885 96 Q CB 0.545 29.299 28.738 0.027 0.000 0.963 96 Q HN 0.166 nan 8.270 nan 0.000 0.471 97 V N -1.960 118.033 119.914 0.131 0.000 2.864 97 V HA 0.549 4.668 4.120 -0.001 0.000 0.314 97 V C -2.643 173.568 176.094 0.194 0.000 1.073 97 V CA -2.812 59.528 62.300 0.067 0.000 0.956 97 V CB 1.525 33.339 31.823 -0.015 0.000 1.023 97 V HN -0.129 nan 8.190 nan 0.000 0.435 98 P HA 0.240 nan 4.420 nan 0.000 0.272 98 P C -1.583 176.006 177.300 0.482 0.000 1.240 98 P CA 0.073 63.340 63.100 0.278 0.000 0.791 98 P CB 0.564 32.376 31.700 0.186 0.000 0.978 99 W N 0.254 121.605 121.300 0.086 0.000 2.736 99 W HA 0.433 5.093 4.660 -0.001 0.000 0.335 99 W C -0.363 176.073 176.519 -0.139 0.000 1.059 99 W CA -0.450 56.825 57.345 -0.116 0.000 1.226 99 W CB 1.047 30.304 29.460 -0.339 0.000 1.416 99 W HN 0.085 nan 8.180 nan 0.000 0.505 100 I N 3.444 123.953 120.570 -0.101 0.000 2.377 100 I HA 0.365 4.535 4.170 -0.001 0.000 0.293 100 I C -1.059 174.864 176.117 -0.324 0.000 0.987 100 I CA -1.055 60.180 61.300 -0.107 0.000 1.185 100 I CB 0.709 38.622 38.000 -0.145 0.000 1.341 100 I HN 0.166 nan 8.210 nan 0.000 0.455 101 F N 4.366 124.317 119.950 0.002 0.000 2.499 101 F HA 0.608 5.134 4.527 -0.001 0.000 0.333 101 F C 0.351 176.191 175.800 0.066 0.000 1.138 101 F CA -0.611 57.325 58.000 -0.106 0.000 0.945 101 F CB 1.925 40.685 39.000 -0.400 0.000 1.181 101 F HN 0.475 nan 8.300 nan 0.000 0.435 102 A N 4.947 127.910 122.820 0.238 0.000 2.303 102 A HA 0.835 5.155 4.320 -0.001 0.000 0.320 102 A C -0.762 176.825 177.584 0.005 0.000 1.192 102 A CA -0.544 51.502 52.037 0.015 0.000 0.821 102 A CB 0.518 19.406 19.000 -0.186 0.000 1.188 102 A HN 0.741 nan 8.150 nan 0.000 0.492 103 I N 3.160 123.696 120.570 -0.057 0.000 2.354 103 I HA 0.318 4.488 4.170 -0.001 0.000 0.286 103 I C -1.114 174.903 176.117 -0.165 0.000 1.007 103 I CA -0.244 61.061 61.300 0.007 0.000 1.167 103 I CB 0.748 38.866 38.000 0.197 0.000 1.320 103 I HN 0.631 nan 8.210 nan 0.000 0.458 104 Y N 4.869 125.242 120.300 0.123 0.000 2.419 104 Y HA 0.591 5.141 4.550 -0.001 0.000 0.328 104 Y C 0.389 176.329 175.900 0.066 0.000 1.162 104 Y CA -0.898 57.255 58.100 0.088 0.000 1.174 104 Y CB 1.110 39.611 38.460 0.068 0.000 1.228 104 Y HN 0.400 nan 8.280 nan 0.000 0.473 105 R N 1.369 122.015 120.500 0.243 0.000 2.412 105 R HA 0.489 4.829 4.340 -0.001 0.000 0.304 105 R C 0.337 176.709 176.300 0.120 0.000 1.066 105 R CA 0.470 56.657 56.100 0.144 0.000 0.923 105 R CB 0.254 30.618 30.300 0.107 0.000 1.156 105 R HN 1.002 nan 8.270 nan 0.000 0.513 106 G N 3.892 112.748 108.800 0.094 0.000 2.536 106 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.277 106 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.277 106 G C 0.541 175.455 174.900 0.023 0.000 1.155 106 G CA 0.397 45.527 45.100 0.048 0.000 0.960 106 G HN 0.677 nan 8.290 nan 0.000 0.544 107 I N -0.242 120.331 120.570 0.006 0.000 3.941 107 I HA 0.728 4.897 4.170 -0.001 0.000 0.321 107 I C 1.311 177.430 176.117 0.004 0.000 1.284 107 I CA 0.842 62.115 61.300 -0.044 0.000 1.226 107 I CB 0.235 38.213 38.000 -0.038 0.000 1.045 107 I HN 0.938 nan 8.210 nan 0.000 0.420 108 A N 2.105 124.975 122.820 0.083 0.000 2.327 108 A HA 0.675 4.995 4.320 -0.001 0.000 0.283 108 A C -0.126 177.634 177.584 0.292 0.000 1.127 108 A CA -0.532 51.590 52.037 0.142 0.000 0.810 108 A CB 0.043 19.103 19.000 0.099 0.000 1.066 108 A HN 0.316 nan 8.150 nan 0.000 0.492 109 I N 0.866 121.617 120.570 0.300 0.000 2.529 109 I HA 0.244 4.414 4.170 -0.001 0.000 0.284 109 I C 1.075 177.320 176.117 0.213 0.000 1.082 109 I CA 0.247 61.686 61.300 0.231 0.000 1.406 109 I CB 0.517 38.517 38.000 0.001 0.000 1.405 109 I HN 0.932 nan 8.210 nan 0.000 0.548 110 E N 3.947 124.248 120.200 0.169 0.000 2.206 110 E HA 0.471 4.821 4.350 -0.001 0.000 0.195 110 E C 0.212 176.920 176.600 0.181 0.000 0.935 110 E CA 0.389 56.890 56.400 0.169 0.000 0.875 110 E CB 0.517 30.290 29.700 0.123 0.000 0.841 110 E HN 0.849 nan 8.360 nan 0.000 0.477 111 A N 0.309 123.221 122.820 0.152 0.000 2.612 111 A HA 0.630 4.949 4.320 -0.001 0.000 0.293 111 A C -1.511 176.080 177.584 0.011 0.000 1.075 111 A CA -0.737 51.346 52.037 0.076 0.000 0.680 111 A CB 1.124 20.126 19.000 0.004 0.000 1.279 111 A HN 0.184 nan 8.150 nan 0.000 0.411 112 I N 0.508 120.993 120.570 -0.142 0.000 2.582 112 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 112 I C -1.505 174.413 176.117 -0.332 0.000 1.066 112 I CA -0.475 60.758 61.300 -0.111 0.000 1.053 112 I CB 2.040 40.013 38.000 -0.045 0.000 1.241 112 I HN 0.668 nan 8.210 nan 0.000 0.421 113 Y N 3.604 123.986 120.300 0.137 0.000 2.536 113 Y HA 0.604 5.154 4.550 -0.001 0.000 0.347 113 Y C -0.195 175.818 175.900 0.189 0.000 1.000 113 Y CA -0.822 57.359 58.100 0.136 0.000 1.051 113 Y CB 2.146 40.671 38.460 0.108 0.000 1.259 113 Y HN 0.412 nan 8.280 nan 0.000 0.468 114 R N 3.253 123.949 120.500 0.327 0.000 2.437 114 R HA 0.680 5.019 4.340 -0.001 0.000 0.310 114 R C -2.044 174.439 176.300 0.304 0.000 0.955 114 R CA -0.421 55.852 56.100 0.289 0.000 0.851 114 R CB 0.773 31.196 30.300 0.205 0.000 1.161 114 R HN 0.726 nan 8.270 nan 0.000 0.446 115 L N 3.425 124.861 121.223 0.354 0.000 2.362 115 L HA 0.482 4.822 4.340 -0.001 0.000 0.271 115 L C -0.011 176.989 176.870 0.217 0.000 1.002 115 L CA -1.176 53.815 54.840 0.251 0.000 0.818 115 L CB 1.999 44.198 42.059 0.233 0.000 1.298 115 L HN 0.567 nan 8.230 nan 0.000 0.420 116 E N 2.266 122.551 120.200 0.142 0.000 2.345 116 E HA 0.216 4.566 4.350 -0.001 0.000 0.259 116 E C -1.765 174.897 176.600 0.102 0.000 1.117 116 E CA -1.878 54.596 56.400 0.122 0.000 0.913 116 E CB 0.814 30.567 29.700 0.088 0.000 1.057 116 E HN 0.308 nan 8.360 nan 0.000 0.432 117 P HA -0.162 nan 4.420 nan 0.000 0.218 117 P C 1.163 178.512 177.300 0.081 0.000 1.148 117 P CA 1.532 64.720 63.100 0.146 0.000 0.822 117 P CB 0.307 32.108 31.700 0.169 0.000 0.784 118 K N 0.030 120.462 120.400 0.054 0.000 2.209 118 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 118 K C 1.333 177.925 176.600 -0.013 0.000 1.048 118 K CA 1.380 57.681 56.287 0.025 0.000 0.940 118 K CB -0.871 31.644 32.500 0.025 0.000 0.729 118 K HN 0.068 nan 8.250 nan 0.000 0.451 119 D N -0.493 119.898 120.400 -0.016 0.000 2.355 119 D HA -0.002 4.638 4.640 -0.001 0.000 0.218 119 D C 0.891 177.154 176.300 -0.062 0.000 1.004 119 D CA 0.613 54.585 54.000 -0.047 0.000 0.880 119 D CB 0.457 41.252 40.800 -0.008 0.000 0.911 119 D HN 0.245 nan 8.370 nan 0.000 0.528 120 L N -0.231 120.884 121.223 -0.181 0.000 2.966 120 L HA 0.155 4.494 4.340 -0.001 0.000 0.262 120 L C 1.848 178.269 176.870 -0.749 0.000 1.165 120 L CA -0.009 54.539 54.840 -0.486 0.000 0.978 120 L CB 0.652 42.233 42.059 -0.797 0.000 1.337 120 L HN -0.212 nan 8.230 nan 0.000 0.563 121 E N 0.579 120.589 120.200 -0.317 0.000 2.219 121 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 121 E C 1.842 178.295 176.600 -0.245 0.000 0.998 121 E CA 1.480 57.781 56.400 -0.164 0.000 0.818 121 E CB 0.013 29.700 29.700 -0.021 0.000 0.741 121 E HN 0.385 nan 8.360 nan 0.000 0.477 122 F N -0.252 119.451 119.950 -0.413 0.000 2.063 122 F HA -0.306 4.221 4.527 -0.001 0.000 0.298 122 F C 1.635 176.987 175.800 -0.747 0.000 1.109 122 F CA 1.852 59.539 58.000 -0.523 0.000 1.212 122 F CB -0.353 38.304 39.000 -0.572 0.000 0.973 122 F HN 0.113 nan 8.300 nan 0.000 0.480 123 Y N -2.105 117.754 120.300 -0.735 0.000 2.365 123 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 123 Y C 2.189 177.293 175.900 -1.326 0.000 1.119 123 Y CA 1.027 58.379 58.100 -1.247 0.000 1.203 123 Y CB -0.866 36.620 38.460 -1.622 0.000 1.026 123 Y HN 0.044 nan 8.280 nan 0.000 0.549 124 Y N 0.190 120.117 120.300 -0.621 0.000 2.181 124 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 124 Y C 2.101 177.889 175.900 -0.186 0.000 1.146 124 Y CA 0.687 58.608 58.100 -0.298 0.000 1.164 124 Y CB -0.906 37.502 38.460 -0.086 0.000 0.982 124 Y HN 0.129 nan 8.280 nan 0.000 0.515 125 D N 0.038 120.380 120.400 -0.096 0.000 2.084 125 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 125 D C 2.201 178.437 176.300 -0.107 0.000 0.990 125 D CA 1.229 55.177 54.000 -0.086 0.000 0.826 125 D CB -0.268 40.448 40.800 -0.140 0.000 0.971 125 D HN 0.239 nan 8.370 nan 0.000 0.453 126 K N 0.026 120.257 120.400 -0.282 0.000 2.059 126 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 126 K C 2.148 178.771 176.600 0.039 0.000 1.050 126 K CA 1.305 57.457 56.287 -0.225 0.000 0.927 126 K CB -0.169 32.042 32.500 -0.483 0.000 0.714 126 K HN 0.161 nan 8.250 nan 0.000 0.447 127 W N 1.373 122.694 121.300 0.035 0.000 2.363 127 W HA -0.099 4.560 4.660 -0.001 0.000 0.296 127 W C 2.095 178.647 176.519 0.055 0.000 1.212 127 W CA 0.928 58.319 57.345 0.076 0.000 1.260 127 W CB -0.842 28.698 29.460 0.133 0.000 1.131 127 W HN 0.392 nan 8.180 nan 0.000 0.530 128 E N 0.242 120.578 120.200 0.227 0.000 2.072 128 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 128 E C 2.262 178.949 176.600 0.145 0.000 0.982 128 E CA 1.103 57.556 56.400 0.088 0.000 0.803 128 E CB 0.009 29.750 29.700 0.069 0.000 0.755 128 E HN 0.038 nan 8.360 nan 0.000 0.453 129 R N 0.751 121.363 120.500 0.186 0.000 2.082 129 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 129 R C 2.417 178.842 176.300 0.209 0.000 1.136 129 R CA 2.130 58.358 56.100 0.215 0.000 0.935 129 R CB -0.169 30.194 30.300 0.105 0.000 0.842 129 R HN -0.015 nan 8.270 nan 0.000 0.430 130 K N -0.822 119.680 120.400 0.170 0.000 2.113 130 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 130 K C 1.840 178.528 176.600 0.147 0.000 1.047 130 K CA 1.867 58.245 56.287 0.151 0.000 0.928 130 K CB -0.323 32.278 32.500 0.169 0.000 0.716 130 K HN 0.326 nan 8.250 nan 0.000 0.446 131 W N 0.046 121.305 121.300 -0.068 0.000 2.402 131 W HA -0.192 4.467 4.660 -0.001 0.000 0.286 131 W C 1.160 177.543 176.519 -0.226 0.000 1.221 131 W CA 1.260 58.493 57.345 -0.186 0.000 1.257 131 W CB -0.021 29.243 29.460 -0.328 0.000 1.120 131 W HN 0.108 nan 8.180 nan 0.000 0.551 132 Y N 0.224 120.624 120.300 0.168 0.000 2.201 132 Y HA -0.162 4.388 4.550 -0.001 0.000 0.292 132 Y C 3.065 178.956 175.900 -0.014 0.000 1.119 132 Y CA 1.806 59.897 58.100 -0.016 0.000 1.127 132 Y CB -1.325 37.183 38.460 0.080 0.000 1.019 132 Y HN -0.018 nan 8.280 nan 0.000 0.514 133 S N -0.208 115.607 115.700 0.192 0.000 2.370 133 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 133 S C 1.205 175.835 174.600 0.051 0.000 1.033 133 S CA 1.687 59.951 58.200 0.107 0.000 1.011 133 S CB -0.662 62.590 63.200 0.086 0.000 0.852 133 S HN 0.326 nan 8.310 nan 0.000 0.457 134 D N 1.991 122.394 120.400 0.004 0.000 2.348 134 D HA 0.318 4.958 4.640 -0.001 0.000 0.248 134 D C 1.197 177.453 176.300 -0.073 0.000 1.142 134 D CA 0.829 54.805 54.000 -0.041 0.000 0.904 134 D CB -0.665 40.094 40.800 -0.069 0.000 0.901 134 D HN 0.680 nan 8.370 nan 0.000 0.523 135 G N 1.288 110.076 108.800 -0.021 0.000 2.212 135 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.255 135 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.255 135 G C -0.063 174.807 174.900 -0.049 0.000 1.062 135 G CA -0.031 45.080 45.100 0.018 0.000 0.815 135 G HN 0.469 nan 8.290 nan 0.000 0.497 136 H N -2.237 116.462 119.070 -0.618 0.000 2.880 136 H HA -0.140 4.416 4.556 -0.001 0.000 0.304 136 H C 0.798 175.467 175.328 -1.098 0.000 1.259 136 H CA 1.520 56.749 56.048 -1.364 0.000 1.153 136 H CB -1.728 27.541 29.762 -0.821 0.000 1.395 136 H HN 1.169 nan 8.280 nan 0.000 0.420 137 K N -0.800 119.143 120.400 -0.762 0.000 2.156 137 K HA 0.606 4.926 4.320 -0.001 0.000 0.254 137 K C -0.708 175.695 176.600 -0.328 0.000 0.950 137 K CA -1.093 54.963 56.287 -0.384 0.000 0.849 137 K CB 1.836 34.222 32.500 -0.189 0.000 1.100 137 K HN -0.101 nan 8.250 nan 0.000 0.434 138 D N 2.140 122.532 120.400 -0.013 0.000 2.390 138 D HA 0.132 4.772 4.640 -0.001 0.000 0.249 138 D C -0.247 176.004 176.300 -0.082 0.000 1.144 138 D CA -0.081 53.997 54.000 0.130 0.000 0.880 138 D CB 0.426 41.292 40.800 0.109 0.000 1.182 138 D HN 0.445 nan 8.370 nan 0.000 0.451 139 I N 2.262 122.827 120.570 -0.009 0.000 2.452 139 I HA 0.026 4.196 4.170 -0.001 0.000 0.287 139 I C 0.691 176.677 176.117 -0.218 0.000 1.079 139 I CA -0.422 60.812 61.300 -0.110 0.000 1.387 139 I CB 0.118 38.057 38.000 -0.103 0.000 1.404 139 I HN 0.183 nan 8.210 nan 0.000 0.522 140 N N 6.414 124.974 118.700 -0.233 0.000 2.406 140 N HA 0.025 4.764 4.740 -0.001 0.000 0.251 140 N C 0.072 175.399 175.510 -0.306 0.000 1.069 140 N CA -0.129 52.764 53.050 -0.263 0.000 0.947 140 N CB 0.101 38.484 38.487 -0.173 0.000 1.111 140 N HN 0.551 nan 8.380 nan 0.000 0.497 141 N N 2.547 121.005 118.700 -0.403 0.000 2.650 141 N HA -0.141 4.599 4.740 -0.001 0.000 0.272 141 N C -2.383 172.951 175.510 -0.292 0.000 1.058 141 N CA 0.107 52.901 53.050 -0.427 0.000 0.765 141 N CB -0.226 37.790 38.487 -0.784 0.000 0.902 141 N HN 0.508 nan 8.380 nan 0.000 0.551 142 P HA 0.030 nan 4.420 nan 0.000 0.268 142 P C -0.503 176.713 177.300 -0.140 0.000 1.208 142 P CA 0.565 63.488 63.100 -0.295 0.000 0.777 142 P CB 0.688 31.977 31.700 -0.684 0.000 0.875 143 K N 1.638 122.048 120.400 0.016 0.000 2.281 143 K HA 0.612 4.932 4.320 -0.001 0.000 0.242 143 K C -0.290 176.336 176.600 0.043 0.000 0.971 143 K CA -0.984 55.344 56.287 0.067 0.000 0.834 143 K CB 1.778 34.311 32.500 0.055 0.000 1.181 143 K HN 0.400 nan 8.250 nan 0.000 0.435 144 I N 3.834 124.437 120.570 0.055 0.000 2.382 144 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 144 I C -2.182 173.959 176.117 0.039 0.000 1.002 144 I CA -2.444 58.752 61.300 -0.172 0.000 1.135 144 I CB 1.824 39.716 38.000 -0.180 0.000 1.288 144 I HN 0.256 nan 8.210 nan 0.000 0.448 145 P HA 0.026 nan 4.420 nan 0.000 0.268 145 P C 0.993 178.375 177.300 0.138 0.000 1.205 145 P CA -0.105 63.047 63.100 0.086 0.000 0.771 145 P CB 1.410 33.169 31.700 0.100 0.000 0.858 146 V N 2.600 122.582 119.914 0.114 0.000 2.720 146 V HA -0.240 3.879 4.120 -0.001 0.000 0.256 146 V C 2.031 178.149 176.094 0.039 0.000 1.082 146 V CA 1.972 64.355 62.300 0.138 0.000 1.101 146 V CB -1.146 30.709 31.823 0.054 0.000 0.693 146 V HN 0.521 nan 8.190 nan 0.000 0.479 147 K N -0.794 119.630 120.400 0.039 0.000 2.167 147 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 147 K C 1.914 178.506 176.600 -0.014 0.000 1.052 147 K CA 1.045 57.326 56.287 -0.009 0.000 0.956 147 K CB -0.648 31.860 32.500 0.012 0.000 0.735 147 K HN 0.543 nan 8.250 nan 0.000 0.451 148 Y N 1.068 121.339 120.300 -0.048 0.000 2.145 148 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 148 Y C 2.032 177.879 175.900 -0.087 0.000 1.145 148 Y CA 1.710 59.816 58.100 0.010 0.000 1.148 148 Y CB -0.221 38.264 38.460 0.041 0.000 0.981 148 Y HN -0.077 nan 8.280 nan 0.000 0.507 149 V N -0.792 119.073 119.914 -0.082 0.000 2.358 149 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 149 V C 1.945 177.723 176.094 -0.527 0.000 1.047 149 V CA 2.228 64.303 62.300 -0.376 0.000 1.035 149 V CB -0.696 30.639 31.823 -0.814 0.000 0.658 149 V HN 0.502 nan 8.190 nan 0.000 0.452 150 M N -0.019 119.256 119.600 -0.542 0.000 2.296 150 M HA -0.070 4.409 4.480 -0.001 0.000 0.265 150 M C 2.220 178.241 176.300 -0.465 0.000 1.064 150 M CA 2.044 56.908 55.300 -0.726 0.000 1.109 150 M CB -0.468 31.855 32.600 -0.462 0.000 1.396 150 M HN 0.443 nan 8.290 nan 0.000 0.430 151 E N -0.377 119.571 120.200 -0.421 0.000 2.046 151 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 151 E C 1.523 177.721 176.600 -0.670 0.000 0.982 151 E CA 0.845 56.917 56.400 -0.547 0.000 0.800 151 E CB 0.071 29.301 29.700 -0.784 0.000 0.756 151 E HN 0.592 nan 8.360 nan 0.000 0.449 152 H N -0.988 117.815 119.070 -0.445 0.000 2.551 152 H HA 0.248 4.804 4.556 -0.001 0.000 0.271 152 H C 0.600 175.792 175.328 -0.227 0.000 0.984 152 H CA 0.358 56.169 56.048 -0.396 0.000 1.164 152 H CB 0.717 30.085 29.762 -0.657 0.000 1.437 152 H HN 0.032 nan 8.280 nan 0.000 0.550 153 G N 0.006 108.741 108.800 -0.109 0.000 2.644 153 G HA2 0.324 4.284 3.960 -0.001 0.000 0.307 153 G HA3 0.324 4.284 3.960 -0.001 0.000 0.307 153 G C -0.595 174.395 174.900 0.150 0.000 1.250 153 G CA -0.458 44.675 45.100 0.054 0.000 0.996 153 G HN 0.009 nan 8.290 nan 0.000 0.489 154 T N 0.559 115.233 114.554 0.200 0.000 2.743 154 T HA 0.307 4.656 4.350 -0.001 0.000 0.293 154 T C 0.264 175.093 174.700 0.214 0.000 0.945 154 T CA -0.198 62.004 62.100 0.170 0.000 1.030 154 T CB 1.080 70.017 68.868 0.116 0.000 0.912 154 T HN 0.497 nan 8.240 nan 0.000 0.483 155 K N 4.412 124.893 120.400 0.134 0.000 2.284 155 K HA 0.275 4.595 4.320 -0.001 0.000 0.287 155 K C 1.268 177.800 176.600 -0.113 0.000 1.081 155 K CA -0.499 55.692 56.287 -0.161 0.000 0.910 155 K CB 0.074 32.487 32.500 -0.146 0.000 1.088 155 K HN 0.705 nan 8.250 nan 0.000 0.478 156 I N 1.704 122.200 120.570 -0.124 0.000 3.427 156 I HA 0.192 4.362 4.170 -0.001 0.000 0.288 156 I C -0.281 175.837 176.117 0.002 0.000 1.249 156 I CA -0.145 61.133 61.300 -0.038 0.000 1.421 156 I CB -0.042 37.952 38.000 -0.010 0.000 1.086 156 I HN 0.541 nan 8.210 nan 0.000 0.448 157 Y N 0.000 120.176 120.300 -0.207 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 157 Y CA 0.000 58.005 58.100 -0.159 0.000 1.940 157 Y CB 0.000 38.382 38.460 -0.130 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758