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 2zhq_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.017 38.000 0.028 0.000 1.214 17 V N 5.901 125.849 119.914 0.057 0.000 2.407 17 V HA 0.493 4.575 4.120 -0.064 0.000 0.278 17 V C 0.397 176.525 176.094 0.056 0.000 1.037 17 V CA -0.409 61.922 62.300 0.052 0.000 0.900 17 V CB 1.279 33.133 31.823 0.052 0.000 0.983 17 V HN 0.845 nan 8.190 nan 0.000 0.459 18 E N 1.939 122.166 120.200 0.045 0.000 2.513 18 E HA -0.176 4.136 4.350 -0.064 0.000 0.257 18 E C 0.519 177.149 176.600 0.050 0.000 1.098 18 E CA 1.012 57.439 56.400 0.044 0.000 0.752 18 E CB -1.231 28.500 29.700 0.051 0.000 1.324 18 E HN 0.995 nan 8.360 nan 0.000 0.403 19 G N -0.223 108.602 108.800 0.041 0.000 2.890 19 G HA2 0.721 4.643 3.960 -0.064 0.000 0.189 19 G HA3 0.721 4.643 3.960 -0.064 0.000 0.189 19 G C -0.067 174.846 174.900 0.021 0.000 1.342 19 G CA 0.413 45.534 45.100 0.035 0.000 1.026 19 G HN 0.445 nan 8.290 nan 0.000 0.579 20 S N -1.396 114.310 115.700 0.009 0.000 2.638 20 S HA 0.467 4.899 4.470 -0.064 0.000 0.274 20 S C -1.810 172.788 174.600 -0.004 0.000 1.157 20 S CA -0.697 57.507 58.200 0.007 0.000 0.826 20 S CB 1.761 64.968 63.200 0.013 0.000 1.139 20 S HN 0.319 nan 8.310 nan 0.000 0.474 21 D N 1.887 122.291 120.400 0.007 0.000 2.455 21 D HA 0.520 5.122 4.640 -0.064 0.000 0.241 21 D C 0.616 176.933 176.300 0.028 0.000 1.138 21 D CA 0.581 54.589 54.000 0.014 0.000 0.877 21 D CB 1.033 41.861 40.800 0.047 0.000 1.187 21 D HN 0.860 nan 8.370 nan 0.000 0.451 22 A N 2.799 125.640 122.820 0.036 0.000 2.425 22 A HA 0.154 4.435 4.320 -0.064 0.000 0.242 22 A C 0.526 178.177 177.584 0.111 0.000 1.077 22 A CA -0.266 51.799 52.037 0.046 0.000 0.781 22 A CB 0.244 19.252 19.000 0.012 0.000 1.020 22 A HN 0.561 nan 8.150 nan 0.000 0.494 23 E N 0.482 120.684 120.200 0.003 0.000 2.374 23 E HA 0.234 4.546 4.350 -0.064 0.000 0.260 23 E C -0.226 176.301 176.600 -0.122 0.000 1.101 23 E CA -0.642 55.729 56.400 -0.048 0.000 0.907 23 E CB 0.545 30.208 29.700 -0.062 0.000 1.014 23 E HN 0.460 nan 8.360 nan 0.000 0.427 24 I N 1.976 122.420 120.570 -0.210 0.000 2.752 24 I HA -0.052 4.080 4.170 -0.064 0.000 0.289 24 I C 1.532 177.578 176.117 -0.118 0.000 1.197 24 I CA 1.046 62.209 61.300 -0.227 0.000 1.432 24 I CB -0.655 37.247 38.000 -0.162 0.000 1.359 24 I HN 0.921 nan 8.210 nan 0.000 0.571 25 G N 5.410 114.163 108.800 -0.079 0.000 2.155 25 G HA2 -0.350 3.572 3.960 -0.064 0.000 0.257 25 G HA3 -0.350 3.572 3.960 -0.064 0.000 0.257 25 G C 0.981 175.708 174.900 -0.288 0.000 0.983 25 G CA 0.644 45.651 45.100 -0.156 0.000 0.676 25 G HN 0.622 nan 8.290 nan 0.000 0.528 26 M N -0.217 119.214 119.600 -0.282 0.000 2.349 26 M HA 0.221 4.662 4.480 -0.064 0.000 0.266 26 M C 1.381 177.295 176.300 -0.643 0.000 1.076 26 M CA 1.734 56.813 55.300 -0.369 0.000 1.126 26 M CB 0.305 32.758 32.600 -0.244 0.000 1.392 26 M HN 0.264 nan 8.290 nan 0.000 0.440 27 S N 0.424 115.714 115.700 -0.683 0.000 2.235 27 S HA 0.329 4.761 4.470 -0.064 0.000 0.152 27 S C -2.097 171.873 174.600 -1.051 0.000 1.649 27 S CA -1.213 56.325 58.200 -1.103 0.000 1.277 27 S CB 0.592 63.420 63.200 -0.621 0.000 1.299 27 S HN 0.188 nan 8.310 nan 0.000 0.388 28 P HA 0.096 nan 4.420 nan 0.000 0.245 28 P C 0.597 177.744 177.300 -0.256 0.000 1.212 28 P CA 0.118 62.925 63.100 -0.488 0.000 0.774 28 P CB -0.364 31.114 31.700 -0.371 0.000 0.999 29 W N -1.006 120.281 121.300 -0.021 0.000 3.197 29 W HA 0.386 5.013 4.660 -0.055 0.000 0.274 29 W C 0.622 177.166 176.519 0.040 0.000 1.297 29 W CA -0.538 56.806 57.345 -0.001 0.000 1.662 29 W CB -1.349 28.099 29.460 -0.021 0.000 1.106 29 W HN -0.151 nan 8.180 nan 0.000 0.663 30 Q N 2.183 122.009 119.800 0.043 0.000 2.311 30 Q HA 0.325 4.627 4.340 -0.064 0.000 0.272 30 Q C -0.802 175.340 176.000 0.236 0.000 1.012 30 Q CA 0.198 56.068 55.803 0.111 0.000 0.891 30 Q CB 0.968 29.650 28.738 -0.092 0.000 1.201 30 Q HN 0.099 nan 8.270 nan 0.000 0.391 31 V N 5.558 125.647 119.914 0.291 0.000 2.680 31 V HA 0.446 4.528 4.120 -0.064 0.000 0.309 31 V C -0.410 175.927 176.094 0.405 0.000 1.052 31 V CA -0.862 61.622 62.300 0.306 0.000 0.908 31 V CB 1.984 33.948 31.823 0.236 0.000 1.001 31 V HN 0.918 nan 8.190 nan 0.000 0.431 32 M N 4.775 124.563 119.600 0.313 0.000 2.149 32 M HA 0.535 4.977 4.480 -0.064 0.000 0.342 32 M C -1.364 175.043 176.300 0.177 0.000 1.068 32 M CA -0.607 54.832 55.300 0.232 0.000 0.991 32 M CB 1.046 33.566 32.600 -0.133 0.000 1.596 32 M HN 0.537 nan 8.290 nan 0.000 0.439 33 L N 5.866 127.205 121.223 0.194 0.000 2.278 33 L HA 0.346 4.648 4.340 -0.064 0.000 0.287 33 L C -1.170 175.817 176.870 0.196 0.000 1.072 33 L CA -0.060 54.877 54.840 0.163 0.000 0.819 33 L CB 0.425 42.554 42.059 0.117 0.000 1.176 33 L HN 0.640 nan 8.230 nan 0.000 0.435 34 F N 4.521 124.472 119.950 0.002 0.000 2.493 34 F HA 0.454 4.955 4.527 -0.044 0.000 0.329 34 F C 0.494 176.285 175.800 -0.015 0.000 1.126 34 F CA -0.658 57.331 58.000 -0.019 0.000 0.937 34 F CB 1.229 40.206 39.000 -0.039 0.000 1.146 34 F HN 0.429 nan 8.300 nan 0.000 0.442 35 R N 2.072 122.268 120.500 -0.507 0.000 2.879 35 R HA 0.268 4.570 4.340 -0.064 0.000 0.219 35 R C -0.196 175.856 176.300 -0.414 0.000 1.167 35 R CA -0.342 55.545 56.100 -0.354 0.000 1.062 35 R CB 0.607 30.734 30.300 -0.289 0.000 1.093 35 R HN 0.620 nan 8.270 nan 0.000 0.510 36 S N 1.705 117.340 115.700 -0.110 0.000 2.509 36 S HA 0.136 4.568 4.470 -0.064 0.000 0.287 36 S C -1.914 172.627 174.600 -0.097 0.000 1.248 36 S CA -1.398 56.748 58.200 -0.091 0.000 1.089 36 S CB 0.227 63.394 63.200 -0.055 0.000 0.900 36 S HN 0.341 nan 8.310 nan 0.000 0.496 37 P HA 0.173 nan 4.420 nan 0.000 0.278 37 P C -0.931 176.251 177.300 -0.196 0.000 1.238 37 P CA -0.509 62.526 63.100 -0.108 0.000 0.794 37 P CB 0.449 32.100 31.700 -0.081 0.000 0.955 38 Q N 1.680 121.373 119.800 -0.179 0.000 2.263 38 Q HA 0.132 4.434 4.340 -0.064 0.000 0.270 38 Q C 0.216 175.958 176.000 -0.430 0.000 1.104 38 Q CA 0.598 56.202 55.803 -0.332 0.000 0.909 38 Q CB 0.194 28.967 28.738 0.060 0.000 1.214 38 Q HN 0.516 nan 8.270 nan 0.000 0.400 39 E N 1.666 121.293 120.200 -0.955 0.000 2.388 39 E HA 0.315 4.627 4.350 -0.064 0.000 0.280 39 E C -1.435 174.917 176.600 -0.413 0.000 1.019 39 E CA -1.002 55.141 56.400 -0.429 0.000 0.806 39 E CB 0.659 30.227 29.700 -0.220 0.000 1.246 39 E HN 0.372 nan 8.360 nan 0.000 0.443 40 L N 2.255 123.482 121.223 0.007 0.000 2.453 40 L HA 0.206 4.508 4.340 -0.064 0.000 0.272 40 L C -0.386 176.498 176.870 0.024 0.000 1.182 40 L CA 0.012 54.920 54.840 0.113 0.000 0.858 40 L CB 0.561 42.707 42.059 0.144 0.000 1.120 40 L HN 0.876 nan 8.230 nan 0.000 0.474 41 L N 3.811 125.062 121.223 0.046 0.000 2.347 41 L HA 0.293 4.595 4.340 -0.064 0.000 0.196 41 L C 0.300 177.213 176.870 0.071 0.000 1.072 41 L CA 0.465 55.322 54.840 0.027 0.000 0.817 41 L CB 0.613 42.675 42.059 0.006 0.000 1.029 41 L HN 0.778 nan 8.230 nan 0.000 0.478 42 c N -2.489 116.179 118.600 0.112 0.000 3.284 42 c HA 0.629 5.161 4.570 -0.064 0.000 0.348 42 c C 0.196 174.403 174.090 0.194 0.000 1.448 42 c CA -0.746 55.656 56.329 0.121 0.000 1.223 42 c CB 0.975 43.513 42.510 0.047 0.000 1.588 42 c HN 0.451 nan 8.230 nan 0.000 0.451 43 G N 0.048 108.962 108.800 0.189 0.000 2.531 43 G HA2 0.896 4.818 3.960 -0.064 0.000 0.313 43 G HA3 0.896 4.818 3.960 -0.064 0.000 0.313 43 G C -0.678 174.334 174.900 0.188 0.000 1.238 43 G CA 0.423 45.660 45.100 0.229 0.000 0.994 43 G HN 1.754 nan 8.290 nan 0.000 0.493 44 A N -1.062 121.883 122.820 0.208 0.000 2.456 44 A HA 0.822 5.103 4.320 -0.064 0.000 0.294 44 A C -0.486 177.231 177.584 0.220 0.000 1.057 44 A CA 0.217 52.371 52.037 0.197 0.000 0.623 44 A CB 0.824 19.935 19.000 0.186 0.000 1.338 44 A HN 2.262 nan 8.150 nan 0.000 0.464 45 S N -0.767 115.066 115.700 0.221 0.000 2.556 45 S HA 0.672 5.104 4.470 -0.064 0.000 0.271 45 S C -1.417 173.323 174.600 0.233 0.000 1.135 45 S CA -0.573 57.774 58.200 0.245 0.000 0.858 45 S CB 1.389 64.725 63.200 0.227 0.000 1.114 45 S HN 1.976 nan 8.310 nan 0.000 0.468 46 L N 3.046 124.420 121.223 0.253 0.000 2.265 46 L HA 0.583 4.884 4.340 -0.064 0.000 0.288 46 L C 0.486 177.466 176.870 0.184 0.000 1.058 46 L CA -0.334 54.642 54.840 0.226 0.000 0.809 46 L CB 0.534 42.723 42.059 0.217 0.000 1.179 46 L HN 0.853 nan 8.230 nan 0.000 0.429 47 I N 1.203 121.890 120.570 0.196 0.000 4.154 47 I HA 0.442 4.574 4.170 -0.064 0.000 0.334 47 I C 0.187 176.398 176.117 0.157 0.000 1.371 47 I CA 0.206 61.588 61.300 0.137 0.000 1.110 47 I CB 0.084 38.160 38.000 0.128 0.000 1.085 47 I HN 0.590 nan 8.210 nan 0.000 0.398 48 S N 0.233 116.081 115.700 0.246 0.000 2.683 48 S HA 0.177 4.608 4.470 -0.064 0.000 0.269 48 S C -0.170 174.668 174.600 0.397 0.000 1.165 48 S CA 0.003 58.389 58.200 0.310 0.000 0.840 48 S CB 0.832 64.221 63.200 0.315 0.000 1.169 48 S HN 0.239 nan 8.310 nan 0.000 0.490 49 D N 0.053 120.676 120.400 0.373 0.000 2.350 49 D HA 0.011 4.612 4.640 -0.064 0.000 0.216 49 D C 1.180 177.550 176.300 0.118 0.000 0.968 49 D CA 0.710 54.827 54.000 0.194 0.000 0.894 49 D CB -0.089 40.610 40.800 -0.167 0.000 0.909 49 D HN 0.457 nan 8.370 nan 0.000 0.520 50 R N -1.672 118.906 120.500 0.130 0.000 2.531 50 R HA 0.194 4.495 4.340 -0.064 0.000 0.316 50 R C -0.881 175.278 176.300 -0.235 0.000 0.955 50 R CA -0.291 55.765 56.100 -0.074 0.000 1.120 50 R CB 0.575 30.773 30.300 -0.171 0.000 1.361 50 R HN 0.107 nan 8.270 nan 0.000 0.534 51 W N 0.240 121.603 121.300 0.105 0.000 2.739 51 W HA 0.440 5.062 4.660 -0.063 0.000 0.331 51 W C -0.600 175.990 176.519 0.117 0.000 1.049 51 W CA -0.625 56.781 57.345 0.101 0.000 1.234 51 W CB 1.810 31.313 29.460 0.071 0.000 1.404 51 W HN -0.382 nan 8.180 nan 0.000 0.477 52 V N 4.768 124.896 119.914 0.355 0.000 2.555 52 V HA 0.470 4.551 4.120 -0.064 0.000 0.302 52 V C -0.816 175.456 176.094 0.296 0.000 1.038 52 V CA -1.056 61.410 62.300 0.276 0.000 0.887 52 V CB 1.531 33.476 31.823 0.203 0.000 0.991 52 V HN 0.369 nan 8.190 nan 0.000 0.434 53 L N 4.293 125.669 121.223 0.254 0.000 2.325 53 L HA 0.911 5.213 4.340 -0.064 0.000 0.278 53 L C -0.088 176.909 176.870 0.211 0.000 1.023 53 L CA 0.886 55.874 54.840 0.247 0.000 0.811 53 L CB 1.959 44.153 42.059 0.225 0.000 1.249 53 L HN 0.854 nan 8.230 nan 0.000 0.431 54 T N 2.671 117.342 114.554 0.194 0.000 2.645 54 T HA 0.799 5.111 4.350 -0.064 0.000 0.300 54 T C -1.476 173.277 174.700 0.089 0.000 1.210 54 T CA -0.052 62.128 62.100 0.135 0.000 1.034 54 T CB 1.063 69.993 68.868 0.104 0.000 1.537 54 T HN 0.908 nan 8.240 nan 0.000 0.492 55 A N 0.655 123.473 122.820 -0.002 0.000 2.309 55 A HA 0.730 5.012 4.320 -0.064 0.000 0.298 55 A C 1.484 178.956 177.584 -0.186 0.000 1.165 55 A CA 0.251 52.244 52.037 -0.073 0.000 0.821 55 A CB 0.371 19.289 19.000 -0.136 0.000 1.102 55 A HN 1.227 nan 8.150 nan 0.000 0.500 56 A N 1.510 124.174 122.820 -0.261 0.000 1.940 56 A HA -0.198 4.084 4.320 -0.064 0.000 0.219 56 A C 1.811 179.175 177.584 -0.368 0.000 1.176 56 A CA 1.923 53.668 52.037 -0.486 0.000 0.631 56 A CB -1.040 17.226 19.000 -1.224 0.000 0.814 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.817 117.130 119.070 -0.204 0.000 2.521 57 H HA -0.073 4.445 4.556 -0.063 0.000 0.286 57 H C 1.829 177.179 175.328 0.036 0.000 1.034 57 H CA 1.358 57.434 56.048 0.048 0.000 1.278 57 H CB -0.870 28.987 29.762 0.157 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.567 58 c N 1.149 119.514 118.600 -0.392 0.000 2.432 58 c HA 0.176 4.708 4.570 -0.064 0.000 0.282 58 c C 1.502 175.546 174.090 -0.078 0.000 1.388 58 c CA 0.013 56.205 56.329 -0.227 0.000 1.777 58 c CB -0.840 41.538 42.510 -0.219 0.000 1.882 58 c HN 0.346 nan 8.230 nan 0.000 0.520 59 L N -1.010 120.174 121.223 -0.065 0.000 2.304 59 L HA 0.415 4.717 4.340 -0.064 0.000 0.268 59 L C 0.363 177.222 176.870 -0.019 0.000 1.010 59 L CA -0.108 54.712 54.840 -0.033 0.000 0.813 59 L CB 1.218 43.262 42.059 -0.025 0.000 1.315 59 L HN -0.138 nan 8.230 nan 0.000 0.445 60 T N -1.125 113.405 114.554 -0.040 0.000 2.927 60 T HA 0.143 4.455 4.350 -0.064 0.000 0.281 60 T C 0.817 175.490 174.700 -0.044 0.000 0.998 60 T CA -0.347 61.726 62.100 -0.045 0.000 1.019 60 T CB 1.260 70.102 68.868 -0.045 0.000 1.061 60 T HN 0.627 nan 8.240 nan 0.000 0.518 61 E N 1.523 121.691 120.200 -0.054 0.000 2.086 61 E HA -0.149 4.163 4.350 -0.064 0.000 0.200 61 E C 1.625 178.203 176.600 -0.037 0.000 1.012 61 E CA 1.675 58.045 56.400 -0.051 0.000 0.812 61 E CB -0.036 29.622 29.700 -0.070 0.000 0.743 61 E HN 0.446 nan 8.360 nan 0.000 0.453 62 N N 0.899 119.576 118.700 -0.037 0.000 2.461 62 N HA -0.056 4.646 4.740 -0.064 0.000 0.188 62 N C -0.021 175.473 175.510 -0.027 0.000 1.134 62 N CA 0.484 53.516 53.050 -0.029 0.000 0.878 62 N CB 0.241 38.711 38.487 -0.029 0.000 0.972 62 N HN 0.200 nan 8.380 nan 0.000 0.456 63 D N 0.211 120.593 120.400 -0.030 0.000 2.349 63 D HA 0.113 4.715 4.640 -0.064 0.000 0.215 63 D C 0.542 176.824 176.300 -0.031 0.000 1.016 63 D CA 0.329 54.308 54.000 -0.035 0.000 0.870 63 D CB 0.834 41.609 40.800 -0.042 0.000 0.917 63 D HN 0.241 nan 8.370 nan 0.000 0.524 64 L N 0.310 121.525 121.223 -0.014 0.000 2.341 64 L HA 0.521 4.822 4.340 -0.064 0.000 0.267 64 L C -0.462 176.431 176.870 0.038 0.000 1.009 64 L CA -0.877 53.967 54.840 0.008 0.000 0.819 64 L CB 2.402 44.468 42.059 0.010 0.000 1.323 64 L HN -0.314 nan 8.230 nan 0.000 0.425 65 L N 1.627 122.902 121.223 0.087 0.000 2.354 65 L HA 0.623 4.925 4.340 -0.064 0.000 0.269 65 L C -0.804 176.140 176.870 0.125 0.000 1.005 65 L CA -0.972 53.935 54.840 0.111 0.000 0.819 65 L CB 2.702 44.859 42.059 0.163 0.000 1.311 65 L HN 0.222 nan 8.230 nan 0.000 0.423 66 V N 2.720 122.689 119.914 0.092 0.000 2.370 66 V HA 0.432 4.514 4.120 -0.064 0.000 0.283 66 V C -0.223 175.914 176.094 0.072 0.000 1.023 66 V CA -0.467 61.890 62.300 0.094 0.000 0.857 66 V CB 1.614 33.488 31.823 0.086 0.000 0.985 66 V HN 0.654 nan 8.190 nan 0.000 0.443 67 R N 6.194 126.728 120.500 0.056 0.000 2.310 67 R HA 0.680 4.982 4.340 -0.064 0.000 0.324 67 R C -1.109 175.217 176.300 0.045 0.000 0.955 67 R CA -0.407 55.690 56.100 -0.004 0.000 0.830 67 R CB 1.617 31.833 30.300 -0.141 0.000 1.154 67 R HN 0.580 nan 8.270 nan 0.000 0.458 68 I N 0.322 120.929 120.570 0.062 0.000 2.646 68 I HA 0.432 4.564 4.170 -0.064 0.000 0.299 68 I C 0.987 177.158 176.117 0.091 0.000 1.036 68 I CA -0.697 60.669 61.300 0.111 0.000 1.074 68 I CB 2.159 40.239 38.000 0.132 0.000 1.258 68 I HN 0.856 nan 8.210 nan 0.000 0.430 69 G N 3.099 111.973 108.800 0.122 0.000 2.136 69 G HA2 -0.217 3.705 3.960 -0.064 0.000 0.242 69 G HA3 -0.217 3.705 3.960 -0.064 0.000 0.242 69 G C 0.092 175.039 174.900 0.079 0.000 0.989 69 G CA -0.275 44.892 45.100 0.112 0.000 0.682 69 G HN 0.596 nan 8.290 nan 0.000 0.522 70 K N -1.287 119.196 120.400 0.139 0.000 2.098 70 K HA 0.580 4.862 4.320 -0.064 0.000 0.257 70 K C 0.795 177.596 176.600 0.335 0.000 0.999 70 K CA -0.317 56.038 56.287 0.114 0.000 0.924 70 K CB 1.104 33.560 32.500 -0.074 0.000 1.028 70 K HN 0.298 nan 8.250 nan 0.000 0.466 71 H N -0.515 118.635 119.070 0.133 0.000 2.176 71 H HA 0.131 4.637 4.556 -0.083 0.000 0.228 71 H C 0.120 175.616 175.328 0.279 0.000 0.879 71 H CA 0.266 56.435 56.048 0.202 0.000 1.027 71 H CB 0.359 30.146 29.762 0.042 0.000 1.356 71 H HN 0.462 nan 8.280 nan 0.000 0.425 72 S N 0.879 116.619 115.700 0.068 0.000 2.549 72 S HA 0.058 4.490 4.470 -0.064 0.000 0.283 72 S C 1.493 175.976 174.600 -0.195 0.000 1.320 72 S CA -0.135 58.036 58.200 -0.048 0.000 1.058 72 S CB 0.625 63.790 63.200 -0.060 0.000 0.882 72 S HN 0.534 nan 8.310 nan 0.000 0.498 73 R N 1.946 122.334 120.500 -0.187 0.000 2.061 73 R HA -0.078 4.224 4.340 -0.064 0.000 0.230 73 R C 2.083 178.181 176.300 -0.337 0.000 1.140 73 R CA 2.189 58.031 56.100 -0.430 0.000 0.940 73 R CB -0.744 29.496 30.300 -0.101 0.000 0.839 73 R HN 0.853 nan 8.270 nan 0.000 0.429 74 T N -1.743 112.712 114.554 -0.164 0.000 3.037 74 T HA 0.156 4.468 4.350 -0.064 0.000 0.252 74 T C 1.154 175.788 174.700 -0.110 0.000 1.073 74 T CA -0.349 61.685 62.100 -0.110 0.000 1.091 74 T CB 0.035 68.881 68.868 -0.035 0.000 0.935 74 T HN 0.002 nan 8.240 nan 0.000 0.488 75 R N 0.595 121.031 120.500 -0.108 0.000 2.594 75 R HA 0.242 4.544 4.340 -0.064 0.000 0.272 75 R C 0.111 176.356 176.300 -0.091 0.000 1.074 75 R CA -0.362 55.693 56.100 -0.074 0.000 1.105 75 R CB 0.320 30.579 30.300 -0.069 0.000 1.008 75 R HN 0.400 nan 8.270 nan 0.000 0.472 76 Y N 2.788 123.002 120.300 -0.145 0.000 2.786 76 Y HA 0.287 4.809 4.550 -0.047 0.000 0.466 76 Y C -0.243 175.582 175.900 -0.126 0.000 1.433 76 Y CA -0.134 57.871 58.100 -0.159 0.000 1.983 76 Y CB 0.448 38.829 38.460 -0.132 0.000 1.771 76 Y HN 0.610 nan 8.280 nan 0.000 0.667 77 R N 0.717 120.808 120.500 -0.682 0.000 2.563 77 R HA 0.207 4.509 4.340 -0.064 0.000 0.262 77 R C -1.002 175.150 176.300 -0.247 0.000 1.128 77 R CA -0.106 55.727 56.100 -0.444 0.000 0.969 77 R CB 0.519 30.744 30.300 -0.124 0.000 1.251 77 R HN 0.830 nan 8.270 nan 0.000 0.442 78 N N 1.960 120.564 118.700 -0.161 0.000 2.936 78 N HA -0.217 4.484 4.740 -0.064 0.000 0.236 78 N C 0.189 175.626 175.510 -0.121 0.000 0.930 78 N CA 2.091 55.086 53.050 -0.091 0.000 0.966 78 N CB -1.087 37.363 38.487 -0.062 0.000 1.090 78 N HN 0.654 nan 8.380 nan 0.000 0.592 79 I N -0.010 120.429 120.570 -0.217 0.000 3.518 79 I HA 0.024 4.156 4.170 -0.064 0.000 0.260 79 I C 0.974 176.993 176.117 -0.164 0.000 1.148 79 I CA -0.128 61.019 61.300 -0.255 0.000 1.440 79 I CB 0.084 37.811 38.000 -0.455 0.000 1.485 79 I HN 0.129 nan 8.210 nan 0.000 0.456 80 E N 3.022 123.090 120.200 -0.220 0.000 2.374 80 E HA 0.249 4.561 4.350 -0.064 0.000 0.260 80 E C -0.794 175.772 176.600 -0.055 0.000 1.101 80 E CA -0.466 55.857 56.400 -0.129 0.000 0.907 80 E CB 0.812 30.400 29.700 -0.188 0.000 1.014 80 E HN -0.049 nan 8.360 nan 0.000 0.427 81 K N 2.241 122.648 120.400 0.012 0.000 2.259 81 K HA 0.493 4.775 4.320 -0.064 0.000 0.252 81 K C -0.582 176.049 176.600 0.051 0.000 0.936 81 K CA -0.702 55.613 56.287 0.047 0.000 0.810 81 K CB 1.772 34.312 32.500 0.067 0.000 1.143 81 K HN 0.566 nan 8.250 nan 0.000 0.427 82 I N 1.674 122.280 120.570 0.061 0.000 2.389 82 I HA 0.252 4.384 4.170 -0.064 0.000 0.288 82 I C -0.307 175.836 176.117 0.042 0.000 0.999 82 I CA -0.487 60.842 61.300 0.049 0.000 1.129 82 I CB 1.918 39.949 38.000 0.051 0.000 1.288 82 I HN 0.398 nan 8.210 nan 0.000 0.444 83 S N 6.182 121.907 115.700 0.041 0.000 2.600 83 S HA 0.635 5.067 4.470 -0.064 0.000 0.300 83 S C -0.502 174.112 174.600 0.023 0.000 1.087 83 S CA -0.840 57.377 58.200 0.028 0.000 0.965 83 S CB 2.361 65.577 63.200 0.027 0.000 1.089 83 S HN 0.489 nan 8.310 nan 0.000 0.496 84 M N 2.437 122.040 119.600 0.005 0.000 2.233 84 M HA 0.372 4.814 4.480 -0.064 0.000 0.355 84 M C -1.133 175.154 176.300 -0.022 0.000 1.191 84 M CA -0.693 54.604 55.300 -0.005 0.000 1.101 84 M CB 0.601 33.194 32.600 -0.012 0.000 1.592 84 M HN 0.340 nan 8.290 nan 0.000 0.461 85 L N 3.114 124.324 121.223 -0.022 0.000 2.331 85 L HA 0.156 4.457 4.340 -0.064 0.000 0.278 85 L C 1.040 177.872 176.870 -0.064 0.000 1.106 85 L CA 0.655 55.469 54.840 -0.043 0.000 0.824 85 L CB 0.765 42.804 42.059 -0.033 0.000 1.142 85 L HN 0.828 nan 8.230 nan 0.000 0.443 86 E N 2.395 122.540 120.200 -0.092 0.000 2.042 86 E HA -0.052 4.260 4.350 -0.064 0.000 0.189 86 E C -0.084 176.443 176.600 -0.123 0.000 0.974 86 E CA 0.764 57.105 56.400 -0.098 0.000 0.806 86 E CB 0.563 30.197 29.700 -0.110 0.000 0.769 86 E HN 0.388 nan 8.360 nan 0.000 0.451 87 K N 0.044 120.351 120.400 -0.156 0.000 2.557 87 K HA 0.368 4.650 4.320 -0.064 0.000 0.257 87 K C -1.867 174.550 176.600 -0.305 0.000 0.933 87 K CA -0.310 55.814 56.287 -0.272 0.000 0.820 87 K CB 1.191 33.476 32.500 -0.359 0.000 1.330 87 K HN 0.031 nan 8.250 nan 0.000 0.432 88 I N 4.261 124.624 120.570 -0.345 0.000 2.437 88 I HA 0.410 4.542 4.170 -0.064 0.000 0.298 88 I C -0.849 175.036 176.117 -0.388 0.000 0.984 88 I CA -0.776 60.406 61.300 -0.197 0.000 1.214 88 I CB 0.987 38.943 38.000 -0.074 0.000 1.365 88 I HN 0.533 nan 8.210 nan 0.000 0.469 89 Y N 6.221 126.629 120.300 0.181 0.000 2.327 89 Y HA 0.544 5.056 4.550 -0.064 0.000 0.325 89 Y C -0.282 175.854 175.900 0.393 0.000 0.999 89 Y CA -0.549 57.715 58.100 0.275 0.000 1.195 89 Y CB 1.147 39.797 38.460 0.316 0.000 1.132 89 Y HN 0.282 nan 8.280 nan 0.000 0.455 90 I N 2.356 123.171 120.570 0.408 0.000 2.460 90 I HA 0.224 4.356 4.170 -0.064 0.000 0.298 90 I C 0.095 176.318 176.117 0.177 0.000 0.989 90 I CA -1.008 60.443 61.300 0.252 0.000 1.173 90 I CB 1.249 39.342 38.000 0.155 0.000 1.338 90 I HN 0.635 nan 8.210 nan 0.000 0.456 91 H N 7.731 126.603 119.070 -0.330 0.000 3.125 91 H HA -0.001 4.517 4.556 -0.064 0.000 0.310 91 H C -1.453 173.790 175.328 -0.142 0.000 0.980 91 H CA -0.528 55.121 56.048 -0.666 0.000 1.422 91 H CB 0.869 30.174 29.762 -0.763 0.000 1.432 91 H HN 0.292 nan 8.280 nan 0.000 0.577 92 P HA -0.123 nan 4.420 nan 0.000 0.228 92 P C 0.246 177.637 177.300 0.153 0.000 1.151 92 P CA 1.222 64.371 63.100 0.081 0.000 0.770 92 P CB 0.383 32.112 31.700 0.048 0.000 0.786 93 R N -1.919 118.763 120.500 0.303 0.000 2.596 93 R HA 0.124 4.426 4.340 -0.064 0.000 0.369 93 R C 0.031 176.390 176.300 0.097 0.000 1.042 93 R CA -0.717 55.488 56.100 0.174 0.000 1.120 93 R CB -0.119 30.269 30.300 0.147 0.000 1.353 93 R HN 0.059 nan 8.270 nan 0.000 0.564 94 Y N 2.428 122.745 120.300 0.029 0.000 2.804 94 Y HA -0.079 4.433 4.550 -0.063 0.000 0.338 94 Y C 0.002 175.899 175.900 -0.004 0.000 1.252 94 Y CA -0.363 57.734 58.100 -0.006 0.000 1.576 94 Y CB -0.020 38.492 38.460 0.086 0.000 1.223 94 Y HN -0.079 nan 8.280 nan 0.000 0.536 95 N N 8.665 127.183 118.700 -0.303 0.000 2.918 95 N HA 0.026 4.728 4.740 -0.064 0.000 0.247 95 N C -0.238 174.900 175.510 -0.620 0.000 1.117 95 N CA -0.583 52.170 53.050 -0.495 0.000 1.005 95 N CB -0.284 38.023 38.487 -0.300 0.000 1.297 95 N HN 0.777 nan 8.380 nan 0.000 0.513 96 W N 3.424 124.198 121.300 -0.877 0.000 2.264 96 W HA 0.150 4.772 4.660 -0.063 0.000 0.445 96 W C 0.890 177.218 176.519 -0.318 0.000 0.720 96 W CA -0.578 56.399 57.345 -0.613 0.000 2.352 96 W CB -0.865 28.252 29.460 -0.571 0.000 0.851 96 W HN 0.522 nan 8.180 nan 0.000 0.582 97 E N 3.383 123.369 120.200 -0.356 0.000 2.160 97 E HA -0.369 3.943 4.350 -0.064 0.000 0.237 97 E C 1.165 177.586 176.600 -0.297 0.000 1.069 97 E CA 3.110 59.343 56.400 -0.278 0.000 0.950 97 E CB -0.326 29.219 29.700 -0.257 0.000 0.832 97 E HN 0.401 nan 8.360 nan 0.000 0.496 98 N N -0.599 117.912 118.700 -0.314 0.000 2.241 98 N HA 0.062 4.764 4.740 -0.064 0.000 0.238 98 N C -0.000 175.274 175.510 -0.393 0.000 1.244 98 N CA 0.103 52.901 53.050 -0.421 0.000 0.880 98 N CB 0.774 39.043 38.487 -0.364 0.000 1.179 98 N HN 0.304 nan 8.380 nan 0.000 0.513 99 L N 0.160 121.250 121.223 -0.222 0.000 4.291 99 L HA -0.200 4.102 4.340 -0.064 0.000 0.413 99 L C -0.567 176.359 176.870 0.093 0.000 1.162 99 L CA 0.266 55.108 54.840 0.003 0.000 0.961 99 L CB -2.216 39.812 42.059 -0.051 0.000 2.095 99 L HN 0.357 nan 8.230 nan 0.000 0.838 100 D N 1.287 121.681 120.400 -0.009 0.000 2.458 100 D HA 0.293 4.895 4.640 -0.064 0.000 0.243 100 D C 0.852 177.172 176.300 0.032 0.000 1.146 100 D CA 0.469 54.475 54.000 0.010 0.000 0.877 100 D CB 0.321 41.086 40.800 -0.058 0.000 1.176 100 D HN 0.264 nan 8.370 nan 0.000 0.461 101 R N 1.781 122.268 120.500 -0.021 0.000 3.322 101 R HA -0.195 4.106 4.340 -0.064 0.000 0.266 101 R C -0.825 175.452 176.300 -0.038 0.000 1.072 101 R CA 0.396 56.383 56.100 -0.188 0.000 0.715 101 R CB -1.758 28.205 30.300 -0.562 0.000 1.199 101 R HN 0.429 nan 8.270 nan 0.000 0.421 102 D N 1.492 121.941 120.400 0.082 0.000 2.508 102 D HA 0.380 4.982 4.640 -0.064 0.000 0.224 102 D C -0.236 176.058 176.300 -0.010 0.000 1.171 102 D CA 0.060 54.104 54.000 0.074 0.000 1.006 102 D CB 0.157 41.104 40.800 0.244 0.000 1.073 102 D HN 0.401 nan 8.370 nan 0.000 0.513 103 I N 1.128 121.628 120.570 -0.117 0.000 2.841 103 I HA 0.685 4.817 4.170 -0.064 0.000 0.298 103 I C -1.831 174.283 176.117 -0.005 0.000 1.304 103 I CA -0.576 60.722 61.300 -0.004 0.000 1.019 103 I CB 1.786 39.833 38.000 0.078 0.000 1.282 103 I HN 0.288 nan 8.210 nan 0.000 0.432 104 A N 6.711 129.642 122.820 0.185 0.000 2.594 104 A HA 0.809 5.091 4.320 -0.064 0.000 0.295 104 A C -2.124 175.730 177.584 0.449 0.000 1.071 104 A CA -0.523 51.714 52.037 0.333 0.000 0.685 104 A CB 1.615 20.709 19.000 0.157 0.000 1.285 104 A HN 0.611 nan 8.150 nan 0.000 0.405 105 L N 1.056 122.623 121.223 0.572 0.000 2.330 105 L HA 0.726 5.028 4.340 -0.064 0.000 0.271 105 L C -0.366 176.817 176.870 0.522 0.000 1.013 105 L CA -0.382 54.769 54.840 0.519 0.000 0.816 105 L CB 1.968 44.303 42.059 0.460 0.000 1.287 105 L HN 0.738 nan 8.230 nan 0.000 0.435 106 M N 2.758 122.626 119.600 0.446 0.000 2.197 106 M HA 0.378 4.820 4.480 -0.064 0.000 0.301 106 M C -0.839 175.501 176.300 0.066 0.000 0.987 106 M CA -0.521 54.926 55.300 0.245 0.000 0.921 106 M CB 2.251 34.940 32.600 0.148 0.000 1.569 106 M HN 0.360 nan 8.290 nan 0.000 0.431 107 K N 3.911 124.202 120.400 -0.182 0.000 2.234 107 K HA 0.598 4.880 4.320 -0.064 0.000 0.282 107 K C -1.156 175.232 176.600 -0.353 0.000 1.039 107 K CA -0.407 55.470 56.287 -0.684 0.000 0.928 107 K CB 0.908 32.960 32.500 -0.747 0.000 1.039 107 K HN 0.700 nan 8.250 nan 0.000 0.470 108 L N 4.582 125.599 121.223 -0.342 0.000 2.399 108 L HA 0.197 4.498 4.340 -0.064 0.000 0.266 108 L C 1.583 178.364 176.870 -0.149 0.000 1.114 108 L CA -0.699 54.039 54.840 -0.169 0.000 0.804 108 L CB 0.955 42.953 42.059 -0.103 0.000 1.146 108 L HN 0.717 nan 8.230 nan 0.000 0.451 109 K N 1.393 121.739 120.400 -0.090 0.000 2.032 109 K HA -0.103 4.178 4.320 -0.064 0.000 0.209 109 K C 0.155 176.718 176.600 -0.062 0.000 1.048 109 K CA 1.569 57.814 56.287 -0.069 0.000 0.927 109 K CB 0.054 32.528 32.500 -0.044 0.000 0.712 109 K HN 0.596 nan 8.250 nan 0.000 0.441 110 K N 0.487 120.856 120.400 -0.052 0.000 2.444 110 K HA 0.396 4.678 4.320 -0.064 0.000 0.252 110 K C -2.822 173.750 176.600 -0.046 0.000 0.993 110 K CA -2.097 54.163 56.287 -0.045 0.000 0.847 110 K CB 1.489 33.971 32.500 -0.029 0.000 1.340 110 K HN -0.206 nan 8.250 nan 0.000 0.446 111 P HA 0.036 nan 4.420 nan 0.000 0.275 111 P C -0.494 176.781 177.300 -0.042 0.000 1.228 111 P CA -0.543 62.525 63.100 -0.054 0.000 0.786 111 P CB 1.023 32.676 31.700 -0.080 0.000 0.927 112 V N 1.897 121.803 119.914 -0.013 0.000 2.644 112 V HA 0.533 4.615 4.120 -0.064 0.000 0.295 112 V C -0.006 176.073 176.094 -0.026 0.000 1.053 112 V CA -0.686 61.632 62.300 0.030 0.000 0.987 112 V CB 1.032 32.927 31.823 0.120 0.000 1.006 112 V HN 0.760 nan 8.190 nan 0.000 0.472 113 A N 6.219 129.052 122.820 0.022 0.000 2.309 113 A HA 0.623 4.905 4.320 -0.064 0.000 0.290 113 A C -0.374 177.317 177.584 0.179 0.000 1.206 113 A CA -0.392 51.645 52.037 -0.000 0.000 0.850 113 A CB -0.166 18.847 19.000 0.022 0.000 1.118 113 A HN 0.641 nan 8.150 nan 0.000 0.523 114 F N 1.809 121.800 119.950 0.068 0.000 2.490 114 F HA 0.459 4.946 4.527 -0.066 0.000 0.336 114 F C 1.359 177.213 175.800 0.090 0.000 1.178 114 F CA 0.189 58.248 58.000 0.097 0.000 1.301 114 F CB 0.602 39.676 39.000 0.124 0.000 1.175 114 F HN 0.785 nan 8.300 nan 0.000 0.593 115 S N -0.522 115.350 115.700 0.287 0.000 2.703 115 S HA 0.288 4.720 4.470 -0.064 0.000 0.273 115 S C 0.072 174.641 174.600 -0.053 0.000 1.178 115 S CA -0.769 57.502 58.200 0.118 0.000 0.838 115 S CB 1.103 64.399 63.200 0.160 0.000 1.178 115 S HN 0.334 nan 8.310 nan 0.000 0.494 116 D N 0.078 120.299 120.400 -0.300 0.000 2.221 116 D HA -0.009 4.593 4.640 -0.064 0.000 0.204 116 D C 0.807 176.721 176.300 -0.643 0.000 0.982 116 D CA 1.746 55.379 54.000 -0.612 0.000 0.857 116 D CB -0.301 39.876 40.800 -1.039 0.000 0.934 116 D HN 0.624 nan 8.370 nan 0.000 0.475 117 Y N -0.877 119.400 120.300 -0.038 0.000 2.445 117 Y HA 0.374 4.905 4.550 -0.032 0.000 0.247 117 Y C 0.648 176.523 175.900 -0.042 0.000 1.129 117 Y CA -0.247 57.815 58.100 -0.064 0.000 1.251 117 Y CB 0.816 39.248 38.460 -0.046 0.000 1.176 117 Y HN -0.199 nan 8.280 nan 0.000 0.522 118 I N 0.493 121.133 120.570 0.116 0.000 2.468 118 I HA 0.377 4.509 4.170 -0.064 0.000 0.285 118 I C -1.344 174.825 176.117 0.086 0.000 1.039 118 I CA -0.527 60.852 61.300 0.132 0.000 1.074 118 I CB 1.606 39.737 38.000 0.219 0.000 1.228 118 I HN 0.035 nan 8.210 nan 0.000 0.436 119 H N 6.863 125.833 119.070 -0.166 0.000 3.151 119 H HA 0.356 4.873 4.556 -0.065 0.000 0.333 119 H C -2.944 172.302 175.328 -0.137 0.000 1.093 119 H CA -0.790 55.030 56.048 -0.380 0.000 1.342 119 H CB 2.969 32.603 29.762 -0.214 0.000 1.983 119 H HN 0.211 nan 8.280 nan 0.000 0.503 120 P HA 0.134 nan 4.420 nan 0.000 0.277 120 P C -0.547 176.765 177.300 0.020 0.000 1.240 120 P CA -0.357 62.660 63.100 -0.138 0.000 0.798 120 P CB 1.665 33.229 31.700 -0.227 0.000 0.979 121 V N 2.561 122.438 119.914 -0.062 0.000 2.863 121 V HA 0.218 4.300 4.120 -0.064 0.000 0.307 121 V C 0.012 175.924 176.094 -0.304 0.000 1.061 121 V CA -0.385 61.631 62.300 -0.474 0.000 1.024 121 V CB 1.056 32.315 31.823 -0.940 0.000 1.049 121 V HN 0.702 nan 8.190 nan 0.000 0.471 122 C N 5.460 124.522 119.300 -0.397 0.000 2.520 122 C HA 0.484 4.906 4.460 -0.064 0.000 0.376 122 C C 0.190 175.118 174.990 -0.102 0.000 1.268 122 C CA -0.913 57.921 59.018 -0.306 0.000 2.414 122 C CB -0.114 27.218 27.740 -0.680 0.000 2.521 122 C HN 0.706 nan 8.230 nan 0.000 0.618 123 L N 3.968 125.231 121.223 0.067 0.000 2.309 123 L HA 0.428 4.730 4.340 -0.064 0.000 0.282 123 L C -1.869 175.210 176.870 0.348 0.000 1.036 123 L CA -1.359 53.597 54.840 0.194 0.000 0.806 123 L CB 1.275 43.421 42.059 0.145 0.000 1.220 123 L HN 0.463 nan 8.230 nan 0.000 0.429 124 P HA 0.143 nan 4.420 nan 0.000 0.274 124 P C -1.539 175.829 177.300 0.114 0.000 1.237 124 P CA -0.472 62.714 63.100 0.143 0.000 0.793 124 P CB 0.871 32.559 31.700 -0.020 0.000 0.977 125 D N -0.402 119.948 120.400 -0.083 0.000 2.437 125 D HA 0.243 4.845 4.640 -0.064 0.000 0.259 125 D C 1.366 177.316 176.300 -0.585 0.000 1.118 125 D CA -0.889 53.038 54.000 -0.121 0.000 1.017 125 D CB 0.742 41.507 40.800 -0.059 0.000 1.120 125 D HN 0.259 nan 8.370 nan 0.000 0.541 126 R N -0.199 119.911 120.500 -0.648 0.000 2.105 126 R HA -0.183 4.119 4.340 -0.064 0.000 0.239 126 R C 1.262 177.239 176.300 -0.538 0.000 1.135 126 R CA 1.468 57.010 56.100 -0.930 0.000 0.967 126 R CB -0.043 30.085 30.300 -0.286 0.000 0.861 126 R HN 0.519 nan 8.270 nan 0.000 0.442 127 E N 0.032 120.032 120.200 -0.334 0.000 2.107 127 E HA -0.043 4.269 4.350 -0.064 0.000 0.191 127 E C 0.438 176.865 176.600 -0.288 0.000 0.982 127 E CA 0.702 56.953 56.400 -0.248 0.000 0.809 127 E CB -0.516 29.085 29.700 -0.165 0.000 0.756 127 E HN 0.156 nan 8.360 nan 0.000 0.459 128 T N 2.593 116.930 114.554 -0.361 0.000 2.793 128 T HA 0.212 4.524 4.350 -0.064 0.000 0.289 128 T C 1.176 175.648 174.700 -0.380 0.000 0.956 128 T CA 0.391 62.237 62.100 -0.423 0.000 1.177 128 T CB 0.209 68.664 68.868 -0.690 0.000 0.897 128 T HN 0.232 nan 8.240 nan 0.000 0.533 129 L N 1.577 122.690 121.223 -0.183 0.000 2.013 129 L HA -0.135 4.167 4.340 -0.064 0.000 0.488 129 L C 0.562 177.288 176.870 -0.240 0.000 0.731 129 L CA 0.392 55.164 54.840 -0.115 0.000 2.934 129 L CB -0.930 41.068 42.059 -0.101 0.000 0.872 129 L HN 0.517 nan 8.230 nan 0.000 0.691 130 L N 3.066 124.101 121.223 -0.313 0.000 2.423 130 L HA 0.203 4.505 4.340 -0.064 0.000 0.249 130 L C 0.253 176.880 176.870 -0.405 0.000 1.276 130 L CA 0.392 54.997 54.840 -0.391 0.000 1.199 130 L CB 0.078 41.879 42.059 -0.431 0.000 1.407 130 L HN 0.192 nan 8.230 nan 0.000 0.410 131 Q N 1.484 120.962 119.800 -0.537 0.000 2.337 131 Q HA 0.568 4.870 4.340 -0.064 0.000 0.266 131 Q C -0.091 175.688 176.000 -0.369 0.000 1.023 131 Q CA -0.875 54.591 55.803 -0.563 0.000 0.829 131 Q CB 2.598 30.747 28.738 -0.983 0.000 1.306 131 Q HN 0.456 nan 8.270 nan 0.000 0.449 132 A N 1.199 123.886 122.820 -0.223 0.000 2.598 132 A HA 0.294 4.576 4.320 -0.064 0.000 0.239 132 A C 1.325 178.895 177.584 -0.023 0.000 1.032 132 A CA 1.336 53.303 52.037 -0.116 0.000 0.760 132 A CB -0.732 18.212 19.000 -0.094 0.000 0.946 132 A HN 1.143 nan 8.150 nan 0.000 0.512 133 G N 1.001 109.818 108.800 0.028 0.000 2.336 133 G HA2 -0.248 3.674 3.960 -0.064 0.000 0.233 133 G HA3 -0.248 3.674 3.960 -0.064 0.000 0.233 133 G C 0.196 175.224 174.900 0.214 0.000 1.053 133 G CA 0.415 45.582 45.100 0.111 0.000 0.625 133 G HN 0.884 nan 8.290 nan 0.000 0.511 134 Y N 1.975 122.243 120.300 -0.053 0.000 2.497 134 Y HA 0.536 5.048 4.550 -0.064 0.000 0.334 134 Y C 1.205 177.088 175.900 -0.028 0.000 1.199 134 Y CA -0.432 57.639 58.100 -0.049 0.000 1.425 134 Y CB 0.543 38.961 38.460 -0.070 0.000 1.291 134 Y HN 0.166 nan 8.280 nan 0.000 0.562 135 K N 1.401 121.851 120.400 0.083 0.000 2.138 135 K HA 0.644 4.925 4.320 -0.064 0.000 0.263 135 K C 0.277 176.868 176.600 -0.015 0.000 0.965 135 K CA -0.600 55.710 56.287 0.038 0.000 0.868 135 K CB 1.516 34.016 32.500 -0.000 0.000 1.083 135 K HN 0.858 nan 8.250 nan 0.000 0.443 136 G N 1.059 109.777 108.800 -0.138 0.000 2.667 136 G HA2 0.499 4.421 3.960 -0.064 0.000 0.310 136 G HA3 0.499 4.421 3.960 -0.064 0.000 0.310 136 G C -1.270 173.240 174.900 -0.649 0.000 1.259 136 G CA -0.617 44.059 45.100 -0.708 0.000 1.019 136 G HN 0.503 nan 8.290 nan 0.000 0.496 137 R N -0.765 119.354 120.500 -0.634 0.000 2.534 137 R HA 0.603 4.905 4.340 -0.064 0.000 0.301 137 R C -1.570 174.567 176.300 -0.272 0.000 0.961 137 R CA -0.553 55.382 56.100 -0.275 0.000 0.871 137 R CB 2.027 32.311 30.300 -0.026 0.000 1.170 137 R HN 0.479 nan 8.270 nan 0.000 0.446 138 V N 3.510 123.365 119.914 -0.099 0.000 2.769 138 V HA 0.742 4.824 4.120 -0.064 0.000 0.312 138 V C -1.079 175.023 176.094 0.013 0.000 1.061 138 V CA -0.148 62.171 62.300 0.032 0.000 0.931 138 V CB 2.311 34.259 31.823 0.208 0.000 1.010 138 V HN 1.024 nan 8.190 nan 0.000 0.433 139 T N 2.084 116.639 114.554 0.001 0.000 2.903 139 T HA 0.974 5.286 4.350 -0.064 0.000 0.299 139 T C -0.239 174.364 174.700 -0.161 0.000 1.093 139 T CA -0.220 61.814 62.100 -0.110 0.000 1.002 139 T CB 1.582 70.349 68.868 -0.167 0.000 1.127 139 T HN 1.856 nan 8.240 nan 0.000 0.488 140 G N -0.132 108.481 108.800 -0.312 0.000 2.338 140 G HA2 0.406 4.328 3.960 -0.064 0.000 0.295 140 G HA3 0.406 4.328 3.960 -0.064 0.000 0.295 140 G C -1.275 173.426 174.900 -0.332 0.000 1.461 140 G CA -0.854 44.063 45.100 -0.305 0.000 0.817 140 G HN 0.671 nan 8.290 nan 0.000 0.556 141 W N 1.316 122.641 121.300 0.042 0.000 3.067 141 W HA 0.395 5.022 4.660 -0.055 0.000 0.417 141 W C 1.028 177.570 176.519 0.039 0.000 1.029 141 W CA -0.165 57.195 57.345 0.025 0.000 1.992 141 W CB 0.802 30.276 29.460 0.023 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 1.321 110.234 108.800 0.189 0.000 2.621 142 G HA2 0.047 3.969 3.960 -0.064 0.000 0.271 142 G HA3 0.047 3.969 3.960 -0.064 0.000 0.271 142 G C 0.399 175.366 174.900 0.112 0.000 1.236 142 G CA -0.557 44.631 45.100 0.147 0.000 0.958 142 G HN -0.083 nan 8.290 nan 0.000 0.512 143 N N -0.608 118.148 118.700 0.094 0.000 2.416 143 N HA 0.008 4.710 4.740 -0.064 0.000 0.246 143 N C 1.277 176.825 175.510 0.063 0.000 1.260 143 N CA -0.135 52.960 53.050 0.074 0.000 0.897 143 N CB 1.295 39.821 38.487 0.065 0.000 1.110 143 N HN 0.301 nan 8.380 nan 0.000 0.439 144 L N -0.127 121.128 121.223 0.054 0.000 2.558 144 L HA 0.076 4.378 4.340 -0.064 0.000 0.225 144 L C 0.534 177.428 176.870 0.041 0.000 1.128 144 L CA 0.613 55.480 54.840 0.045 0.000 0.868 144 L CB -0.265 41.818 42.059 0.040 0.000 1.006 144 L HN 0.616 nan 8.230 nan 0.000 0.454 145 K N -2.270 118.155 120.400 0.042 0.000 2.735 145 K HA 0.303 4.585 4.320 -0.064 0.000 0.295 145 K C -0.942 175.681 176.600 0.039 0.000 1.052 145 K CA -0.985 55.325 56.287 0.038 0.000 0.853 145 K CB 1.113 33.632 32.500 0.031 0.000 1.535 145 K HN -0.301 nan 8.250 nan 0.000 0.383 151 Q N 0.732 120.563 119.800 0.052 0.000 2.235 151 Q HA 0.564 4.866 4.340 -0.064 0.000 0.256 151 Q C -2.095 173.946 176.000 0.068 0.000 0.951 151 Q CA -1.451 54.394 55.803 0.070 0.000 0.890 151 Q CB 2.339 31.120 28.738 0.072 0.000 1.279 151 Q HN 0.468 nan 8.270 nan 0.000 0.444 152 P HA 0.041 nan 4.420 nan 0.000 0.279 152 P C -0.139 177.207 177.300 0.077 0.000 1.252 152 P CA -0.242 62.902 63.100 0.074 0.000 0.811 152 P CB 1.709 33.455 31.700 0.076 0.000 1.035 153 S N 0.452 116.180 115.700 0.046 0.000 2.414 153 S HA 0.044 4.476 4.470 -0.064 0.000 0.227 153 S C 0.899 175.512 174.600 0.021 0.000 1.022 153 S CA 0.884 59.102 58.200 0.030 0.000 0.958 153 S CB -0.481 62.729 63.200 0.017 0.000 0.797 153 S HN 0.456 nan 8.310 nan 0.000 0.493 154 V N -1.264 118.649 119.914 -0.002 0.000 3.167 154 V HA 0.656 4.737 4.120 -0.064 0.000 0.310 154 V C -0.372 175.682 176.094 -0.066 0.000 1.207 154 V CA -1.553 60.678 62.300 -0.115 0.000 1.059 154 V CB 0.938 32.475 31.823 -0.476 0.000 1.079 154 V HN 0.154 nan 8.190 nan 0.000 0.446 155 L N 2.568 123.689 121.223 -0.171 0.000 2.653 155 L HA 0.195 4.497 4.340 -0.064 0.000 0.288 155 L C 0.252 176.938 176.870 -0.307 0.000 1.243 155 L CA 1.252 55.793 54.840 -0.498 0.000 0.906 155 L CB -0.388 41.392 42.059 -0.466 0.000 1.154 155 L HN 0.844 nan 8.230 nan 0.000 0.498 156 Q N 4.027 123.646 119.800 -0.302 0.000 2.248 156 Q HA 0.749 5.051 4.340 -0.064 0.000 0.263 156 Q C -0.896 175.019 176.000 -0.141 0.000 1.007 156 Q CA -0.591 55.121 55.803 -0.152 0.000 0.877 156 Q CB 2.254 30.940 28.738 -0.087 0.000 1.315 156 Q HN 0.573 nan 8.270 nan 0.000 0.454 157 V N -2.046 117.824 119.914 -0.074 0.000 2.971 157 V HA 0.892 4.973 4.120 -0.064 0.000 0.309 157 V C -0.963 175.125 176.094 -0.010 0.000 1.130 157 V CA -0.845 61.421 62.300 -0.058 0.000 0.964 157 V CB 2.085 33.869 31.823 -0.065 0.000 1.029 157 V HN 0.465 nan 8.190 nan 0.000 0.427 158 V N 2.742 122.661 119.914 0.008 0.000 2.891 158 V HA 0.612 4.694 4.120 -0.064 0.000 0.304 158 V C -1.387 174.730 176.094 0.039 0.000 1.171 158 V CA -0.391 61.937 62.300 0.046 0.000 0.943 158 V CB 2.431 34.300 31.823 0.078 0.000 1.037 158 V HN 1.091 nan 8.190 nan 0.000 0.427 159 N N 5.657 124.395 118.700 0.063 0.000 2.479 159 N HA 0.691 5.393 4.740 -0.064 0.000 0.285 159 N C -1.228 174.315 175.510 0.054 0.000 1.075 159 N CA -0.355 52.717 53.050 0.036 0.000 0.967 159 N CB 1.677 40.201 38.487 0.061 0.000 1.137 159 N HN 0.398 nan 8.380 nan 0.000 0.472 160 L N 2.788 123.994 121.223 -0.028 0.000 2.422 160 L HA 0.575 4.877 4.340 -0.064 0.000 0.264 160 L C -2.376 174.427 176.870 -0.112 0.000 0.984 160 L CA -2.121 52.642 54.840 -0.127 0.000 0.819 160 L CB 2.191 44.271 42.059 0.035 0.000 1.330 160 L HN 0.350 nan 8.230 nan 0.000 0.410 161 P HA 0.356 nan 4.420 nan 0.000 0.284 161 P C -0.152 177.122 177.300 -0.043 0.000 1.253 161 P CA -0.435 62.592 63.100 -0.123 0.000 0.800 161 P CB 1.175 32.758 31.700 -0.194 0.000 0.961 162 I N 2.012 122.590 120.570 0.013 0.000 2.754 162 I HA 0.080 4.212 4.170 -0.064 0.000 0.285 162 I C 0.577 176.629 176.117 -0.109 0.000 1.166 162 I CA 0.007 61.273 61.300 -0.057 0.000 1.417 162 I CB 0.567 38.489 38.000 -0.131 0.000 1.382 162 I HN 0.056 nan 8.210 nan 0.000 0.588 163 V N 5.035 124.850 119.914 -0.166 0.000 2.667 163 V HA 0.214 4.296 4.120 -0.064 0.000 0.308 163 V C -0.263 175.711 176.094 -0.200 0.000 1.048 163 V CA -0.908 61.246 62.300 -0.244 0.000 0.928 163 V CB 1.882 33.399 31.823 -0.509 0.000 1.004 163 V HN 0.637 nan 8.190 nan 0.000 0.444 164 E N 1.843 121.942 120.200 -0.168 0.000 2.452 164 E HA 0.045 4.356 4.350 -0.064 0.000 0.261 164 E C 1.061 177.600 176.600 -0.102 0.000 0.987 164 E CA 0.217 56.549 56.400 -0.113 0.000 0.926 164 E CB 0.323 29.974 29.700 -0.082 0.000 0.934 164 E HN 0.521 nan 8.360 nan 0.000 0.452 165 R N 4.472 124.941 120.500 -0.052 0.000 2.091 165 R HA -0.126 4.176 4.340 -0.064 0.000 0.238 165 R C -0.875 175.427 176.300 0.004 0.000 1.136 165 R CA 1.522 57.618 56.100 -0.007 0.000 0.959 165 R CB -0.798 29.518 30.300 0.027 0.000 0.856 165 R HN 0.453 nan 8.270 nan 0.000 0.437 166 P HA -0.098 nan 4.420 nan 0.000 0.218 166 P C 1.200 178.505 177.300 0.009 0.000 1.149 166 P CA 0.940 64.048 63.100 0.014 0.000 0.817 166 P CB 0.067 31.772 31.700 0.008 0.000 0.785 167 V N -0.717 119.175 119.914 -0.037 0.000 2.427 167 V HA -0.258 3.824 4.120 -0.064 0.000 0.248 167 V C 2.520 178.576 176.094 -0.064 0.000 1.051 167 V CA 1.779 64.045 62.300 -0.056 0.000 1.048 167 V CB -1.464 30.278 31.823 -0.135 0.000 0.666 167 V HN 0.205 nan 8.190 nan 0.000 0.456 168 c N -0.122 118.411 118.600 -0.111 0.000 2.413 168 c HA -0.186 4.345 4.570 -0.064 0.000 0.276 168 c C 2.776 177.005 174.090 0.231 0.000 1.236 168 c CA 1.165 57.486 56.329 -0.012 0.000 1.735 168 c CB -0.958 41.540 42.510 -0.020 0.000 2.031 168 c HN 0.535 nan 8.230 nan 0.000 0.474 169 K N 0.405 120.904 120.400 0.165 0.000 2.057 169 K HA -0.141 4.140 4.320 -0.064 0.000 0.207 169 K C 1.245 177.936 176.600 0.151 0.000 1.049 169 K CA 1.513 57.899 56.287 0.166 0.000 0.931 169 K CB -0.266 32.298 32.500 0.107 0.000 0.714 169 K HN 0.436 nan 8.250 nan 0.000 0.440 170 D N -0.156 120.319 120.400 0.125 0.000 2.363 170 D HA -0.050 4.552 4.640 -0.064 0.000 0.226 170 D C 1.459 177.851 176.300 0.152 0.000 1.020 170 D CA 0.625 54.694 54.000 0.115 0.000 0.892 170 D CB 0.197 41.049 40.800 0.088 0.000 0.900 170 D HN 0.180 nan 8.370 nan 0.000 0.531 171 S N -1.864 113.968 115.700 0.220 0.000 2.517 171 S HA 0.077 4.509 4.470 -0.064 0.000 0.214 171 S C 0.936 175.677 174.600 0.235 0.000 0.991 171 S CA -0.184 58.176 58.200 0.266 0.000 0.906 171 S CB 0.655 64.121 63.200 0.443 0.000 0.789 171 S HN 0.061 nan 8.310 nan 0.000 0.513 172 T N 0.175 114.859 114.554 0.217 0.000 2.883 172 T HA 0.489 4.801 4.350 -0.064 0.000 0.301 172 T C 0.004 174.770 174.700 0.110 0.000 1.158 172 T CA -0.822 61.387 62.100 0.183 0.000 1.007 172 T CB 1.640 70.659 68.868 0.252 0.000 1.186 172 T HN 0.140 nan 8.240 nan 0.000 0.499 173 R N 1.338 121.877 120.500 0.065 0.000 2.276 173 R HA 0.276 4.578 4.340 -0.064 0.000 0.196 173 R C 0.771 177.060 176.300 -0.019 0.000 0.961 173 R CA 0.021 56.133 56.100 0.021 0.000 1.024 173 R CB 0.075 30.376 30.300 0.003 0.000 0.940 173 R HN 0.477 nan 8.270 nan 0.000 0.480 174 I N 2.077 122.623 120.570 -0.041 0.000 2.754 174 I HA -0.021 4.111 4.170 -0.064 0.000 0.285 174 I C 0.815 176.875 176.117 -0.095 0.000 1.166 174 I CA 0.050 61.257 61.300 -0.155 0.000 1.417 174 I CB 0.404 38.169 38.000 -0.392 0.000 1.382 174 I HN 0.050 nan 8.210 nan 0.000 0.588 175 R N 6.350 126.774 120.500 -0.127 0.000 2.242 175 R HA 0.356 4.658 4.340 -0.064 0.000 0.334 175 R C -0.462 175.816 176.300 -0.037 0.000 1.071 175 R CA -0.399 55.663 56.100 -0.063 0.000 0.922 175 R CB 0.214 30.470 30.300 -0.072 0.000 1.023 175 R HN 0.508 nan 8.270 nan 0.000 0.458 176 I N 4.134 124.729 120.570 0.042 0.000 2.575 176 I HA 0.088 4.220 4.170 -0.064 0.000 0.285 176 I C 0.780 176.958 176.117 0.102 0.000 1.085 176 I CA 0.176 61.549 61.300 0.121 0.000 1.403 176 I CB 1.466 39.581 38.000 0.192 0.000 1.409 176 I HN 0.739 nan 8.210 nan 0.000 0.557 177 T N -0.137 114.494 114.554 0.129 0.000 2.907 177 T HA 0.276 4.588 4.350 -0.064 0.000 0.290 177 T C 0.370 175.141 174.700 0.117 0.000 1.066 177 T CA -0.805 61.348 62.100 0.088 0.000 1.012 177 T CB 1.891 70.788 68.868 0.048 0.000 1.184 177 T HN 0.437 nan 8.240 nan 0.000 0.522 178 D N 0.522 120.966 120.400 0.073 0.000 2.310 178 D HA -0.035 4.567 4.640 -0.064 0.000 0.212 178 D C 1.089 177.427 176.300 0.062 0.000 0.965 178 D CA 0.662 54.701 54.000 0.065 0.000 0.879 178 D CB -0.080 40.725 40.800 0.008 0.000 0.921 178 D HN 0.480 nan 8.370 nan 0.000 0.510 179 N N 0.124 118.864 118.700 0.067 0.000 2.434 179 N HA 0.036 4.738 4.740 -0.064 0.000 0.196 179 N C 0.154 175.808 175.510 0.238 0.000 1.183 179 N CA 0.314 53.424 53.050 0.101 0.000 0.849 179 N CB 0.339 38.843 38.487 0.028 0.000 0.992 179 N HN 0.314 nan 8.380 nan 0.000 0.460 180 M N 0.015 119.785 119.600 0.283 0.000 2.501 180 M HA 0.460 4.902 4.480 -0.064 0.000 0.293 180 M C -1.060 175.447 176.300 0.344 0.000 1.192 180 M CA -1.075 54.397 55.300 0.286 0.000 0.886 180 M CB 2.479 35.271 32.600 0.319 0.000 1.710 180 M HN -0.067 nan 8.290 nan 0.000 0.457 181 F N 0.063 120.090 119.950 0.127 0.000 2.629 181 F HA 0.944 5.432 4.527 -0.064 0.000 0.316 181 F C -0.840 174.856 175.800 -0.173 0.000 1.081 181 F CA -1.420 56.563 58.000 -0.028 0.000 0.954 181 F CB 0.917 39.828 39.000 -0.148 0.000 1.337 181 F HN 0.856 nan 8.300 nan 0.000 0.474 182 c N 1.628 120.111 118.600 -0.195 0.000 2.719 182 c HA 1.025 5.557 4.570 -0.064 0.000 0.327 182 c C -0.579 173.367 174.090 -0.240 0.000 1.238 182 c CA -0.095 55.873 56.329 -0.602 0.000 1.727 182 c CB 0.787 42.475 42.510 -1.371 0.000 2.256 182 c HN 1.553 nan 8.230 nan 0.000 0.489 183 A N 1.333 124.073 122.820 -0.132 0.000 2.488 183 A HA 0.716 4.997 4.320 -0.064 0.000 0.298 183 A C -1.615 176.037 177.584 0.114 0.000 1.044 183 A CA -0.417 51.609 52.037 -0.018 0.000 0.693 183 A CB 0.631 19.601 19.000 -0.051 0.000 1.272 183 A HN 0.897 nan 8.150 nan 0.000 0.402 184 Y N 1.424 121.837 120.300 0.188 0.000 2.309 184 Y HA 0.250 4.761 4.550 -0.064 0.000 0.327 184 Y C 1.542 177.566 175.900 0.207 0.000 1.172 184 Y CA 0.182 58.382 58.100 0.166 0.000 1.280 184 Y CB 1.202 39.717 38.460 0.092 0.000 1.234 184 Y HN 0.751 nan 8.280 nan 0.000 0.512 185 K N 1.933 122.565 120.400 0.387 0.000 2.439 185 K HA -0.051 4.231 4.320 -0.064 0.000 0.197 185 K C 0.070 176.773 176.600 0.172 0.000 1.041 185 K CA 0.261 56.729 56.287 0.303 0.000 0.970 185 K CB -0.170 32.485 32.500 0.259 0.000 0.773 185 K HN 0.631 nan 8.250 nan 0.000 0.479 186 K N 1.473 121.685 120.400 -0.312 0.000 2.309 186 K HA -0.292 3.990 4.320 -0.064 0.000 0.278 186 K C 0.145 176.547 176.600 -0.330 0.000 1.430 186 K CA 1.186 57.202 56.287 -0.452 0.000 1.240 186 K CB -0.379 31.598 32.500 -0.873 0.000 0.662 186 K HN 0.359 nan 8.250 nan 0.000 0.388 187 R N -0.394 120.039 120.500 -0.111 0.000 3.145 187 R HA 0.784 5.086 4.340 -0.064 0.000 0.253 187 R C -0.415 176.017 176.300 0.221 0.000 1.289 187 R CA -0.644 55.532 56.100 0.126 0.000 1.030 187 R CB 1.481 31.818 30.300 0.061 0.000 1.387 187 R HN 1.168 nan 8.270 nan 0.000 0.466 188 G N 0.191 109.098 108.800 0.179 0.000 2.348 188 G HA2 0.299 4.221 3.960 -0.064 0.000 0.606 188 G HA3 0.299 4.221 3.960 -0.064 0.000 0.606 188 G C -2.068 172.920 174.900 0.147 0.000 1.466 188 G CA -0.101 45.095 45.100 0.161 0.000 0.950 188 G HN 0.810 nan 8.290 nan 0.000 0.657 189 D N -0.867 119.606 120.400 0.121 0.000 2.798 189 D HA 0.704 5.306 4.640 -0.064 0.000 0.265 189 D C 0.212 176.580 176.300 0.114 0.000 1.223 189 D CA 0.669 54.740 54.000 0.119 0.000 0.743 189 D CB 1.345 42.191 40.800 0.077 0.000 1.276 189 D HN 1.344 nan 8.370 nan 0.000 0.421 190 A N 0.287 123.184 122.820 0.128 0.000 2.287 190 A HA 0.708 4.990 4.320 -0.064 0.000 0.273 190 A C 0.077 177.702 177.584 0.069 0.000 1.091 190 A CA -0.123 51.977 52.037 0.106 0.000 0.817 190 A CB 0.674 19.746 19.000 0.120 0.000 1.069 190 A HN 0.705 nan 8.150 nan 0.000 0.492 191 c N -0.542 118.103 118.600 0.075 0.000 3.340 191 c HA 0.570 5.102 4.570 -0.064 0.000 0.333 191 c C 0.012 174.156 174.090 0.089 0.000 1.464 191 c CA -0.510 55.862 56.329 0.071 0.000 1.337 191 c CB 0.970 43.520 42.510 0.066 0.000 1.740 191 c HN 1.074 nan 8.230 nan 0.000 0.450 192 E N 0.461 120.714 120.200 0.089 0.000 2.708 192 E HA 0.308 4.620 4.350 -0.064 0.000 0.260 192 E C 1.088 177.756 176.600 0.112 0.000 0.937 192 E CA 1.622 58.084 56.400 0.103 0.000 0.953 192 E CB -0.032 29.719 29.700 0.085 0.000 0.915 192 E HN 1.565 nan 8.360 nan 0.000 0.487 193 G N 4.512 113.391 108.800 0.131 0.000 2.258 193 G HA2 -0.252 3.670 3.960 -0.064 0.000 0.233 193 G HA3 -0.252 3.670 3.960 -0.064 0.000 0.233 193 G C 0.645 175.643 174.900 0.164 0.000 1.006 193 G CA 0.290 45.477 45.100 0.145 0.000 0.620 193 G HN 0.671 nan 8.290 nan 0.000 0.511 194 D N 1.127 121.614 120.400 0.145 0.000 2.348 194 D HA 0.208 4.810 4.640 -0.064 0.000 0.211 194 D C 1.366 177.756 176.300 0.150 0.000 0.998 194 D CA 0.715 54.797 54.000 0.136 0.000 0.873 194 D CB 0.068 40.935 40.800 0.113 0.000 0.925 194 D HN 0.354 nan 8.370 nan 0.000 0.524 195 S N -0.323 115.476 115.700 0.166 0.000 2.643 195 S HA 0.193 4.625 4.470 -0.064 0.000 0.310 195 S C 1.591 176.251 174.600 0.101 0.000 1.253 195 S CA 1.020 59.327 58.200 0.179 0.000 1.047 195 S CB 0.547 63.875 63.200 0.213 0.000 0.767 195 S HN 0.516 nan 8.310 nan 0.000 0.498 196 G N 2.378 111.235 108.800 0.095 0.000 2.225 196 G HA2 -0.202 3.719 3.960 -0.064 0.000 0.254 196 G HA3 -0.202 3.719 3.960 -0.064 0.000 0.254 196 G C 0.424 175.414 174.900 0.150 0.000 0.988 196 G CA 0.051 45.200 45.100 0.081 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.527 197 G N 0.831 109.733 108.800 0.169 0.000 2.572 197 G HA2 0.593 4.515 3.960 -0.064 0.000 0.261 197 G HA3 0.593 4.515 3.960 -0.064 0.000 0.261 197 G C -2.050 172.987 174.900 0.229 0.000 1.197 197 G CA -0.299 44.910 45.100 0.183 0.000 0.870 197 G HN 0.334 nan 8.290 nan 0.000 0.548 198 P HA 0.265 nan 4.420 nan 0.000 0.288 198 P C -1.249 176.224 177.300 0.287 0.000 1.267 198 P CA -0.563 62.687 63.100 0.250 0.000 0.815 198 P CB 1.344 33.168 31.700 0.207 0.000 0.989 199 F N 4.897 124.939 119.950 0.154 0.000 2.391 199 F HA 0.380 4.869 4.527 -0.063 0.000 0.359 199 F C -0.335 175.528 175.800 0.105 0.000 1.122 199 F CA -0.416 57.631 58.000 0.078 0.000 1.120 199 F CB 0.643 39.596 39.000 -0.078 0.000 1.142 199 F HN 0.161 nan 8.300 nan 0.000 0.483 200 V N 4.652 124.500 119.914 -0.110 0.000 2.815 200 V HA 0.719 4.801 4.120 -0.064 0.000 0.314 200 V C -0.674 175.451 176.094 0.051 0.000 1.064 200 V CA -1.014 61.326 62.300 0.067 0.000 0.952 200 V CB 2.017 33.939 31.823 0.165 0.000 1.020 200 V HN 0.820 nan 8.190 nan 0.000 0.439 201 M N 2.548 122.248 119.600 0.166 0.000 2.518 201 M HA 0.556 4.998 4.480 -0.064 0.000 0.300 201 M C -0.853 175.386 176.300 -0.101 0.000 1.175 201 M CA -0.612 54.716 55.300 0.047 0.000 0.890 201 M CB 2.709 35.317 32.600 0.012 0.000 1.710 201 M HN 0.775 nan 8.290 nan 0.000 0.453 202 K N 1.378 121.460 120.400 -0.529 0.000 2.264 202 K HA 0.344 4.625 4.320 -0.064 0.000 0.277 202 K C 0.329 176.688 176.600 -0.402 0.000 1.067 202 K CA -0.177 55.574 56.287 -0.894 0.000 0.900 202 K CB 1.374 32.879 32.500 -1.659 0.000 1.124 202 K HN 0.769 nan 8.250 nan 0.000 0.469 203 S N 4.111 119.702 115.700 -0.183 0.000 2.159 203 S HA -0.201 4.231 4.470 -0.064 0.000 0.163 203 S C 0.908 175.427 174.600 -0.136 0.000 1.394 203 S CA 1.434 59.573 58.200 -0.101 0.000 2.434 203 S CB -0.494 62.715 63.200 0.015 0.000 0.341 203 S HN 1.030 nan 8.310 nan 0.000 0.348 204 N N 1.029 119.723 118.700 -0.009 0.000 2.178 204 N HA -0.365 4.337 4.740 -0.064 0.000 0.229 204 N C -0.345 175.160 175.510 -0.008 0.000 1.390 204 N CA 1.059 54.115 53.050 0.010 0.000 0.820 204 N CB -1.569 36.949 38.487 0.052 0.000 1.303 204 N HN 0.651 nan 8.380 nan 0.000 0.628 205 N N -0.589 118.081 118.700 -0.050 0.000 2.735 205 N HA -0.162 4.540 4.740 -0.064 0.000 0.248 205 N C -0.871 174.568 175.510 -0.118 0.000 1.083 205 N CA 1.199 54.182 53.050 -0.112 0.000 0.703 205 N CB -0.787 37.656 38.487 -0.074 0.000 1.005 205 N HN 0.633 nan 8.380 nan 0.000 0.550 206 R N -0.785 119.659 120.500 -0.093 0.000 2.604 206 R HA 0.353 4.655 4.340 -0.064 0.000 0.287 206 R C -0.256 175.907 176.300 -0.228 0.000 0.970 206 R CA -0.553 55.476 56.100 -0.119 0.000 0.946 206 R CB 0.802 31.000 30.300 -0.169 0.000 1.127 206 R HN 0.056 nan 8.270 nan 0.000 0.473 207 W N 2.081 123.253 121.300 -0.214 0.000 2.316 207 W HA 0.241 4.867 4.660 -0.057 0.000 0.311 207 W C -0.428 175.755 176.519 -0.560 0.000 1.217 207 W CA 0.038 57.218 57.345 -0.275 0.000 1.199 207 W CB 0.441 29.706 29.460 -0.327 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.575 121.855 120.300 -0.033 0.000 2.364 208 Y HA 0.200 4.712 4.550 -0.062 0.000 0.340 208 Y C 0.269 176.142 175.900 -0.045 0.000 0.975 208 Y CA -1.255 56.806 58.100 -0.065 0.000 1.089 208 Y CB 1.668 40.101 38.460 -0.046 0.000 1.192 208 Y HN 0.319 nan 8.280 nan 0.000 0.454 209 Q N 3.600 123.438 119.800 0.065 0.000 2.361 209 Q HA 0.178 4.480 4.340 -0.064 0.000 0.250 209 Q C 0.056 176.186 176.000 0.217 0.000 1.023 209 Q CA -0.356 55.509 55.803 0.103 0.000 0.915 209 Q CB 0.619 29.387 28.738 0.050 0.000 1.238 209 Q HN 0.758 nan 8.270 nan 0.000 0.451 210 M N 2.051 121.818 119.600 0.279 0.000 2.486 210 M HA 0.273 4.715 4.480 -0.064 0.000 0.264 210 M C 0.726 177.244 176.300 0.364 0.000 1.125 210 M CA 0.579 56.029 55.300 0.250 0.000 1.144 210 M CB 0.056 32.754 32.600 0.163 0.000 1.353 210 M HN 0.580 nan 8.290 nan 0.000 0.466 211 G N 0.134 109.215 108.800 0.468 0.000 2.694 211 G HA2 0.728 4.650 3.960 -0.064 0.000 0.290 211 G HA3 0.728 4.650 3.960 -0.064 0.000 0.290 211 G C -1.468 173.648 174.900 0.360 0.000 1.386 211 G CA -0.594 44.759 45.100 0.421 0.000 0.872 211 G HN 0.124 nan 8.290 nan 0.000 0.475 212 I N 0.424 121.174 120.570 0.300 0.000 2.509 212 I HA 0.288 4.420 4.170 -0.064 0.000 0.293 212 I C 0.039 176.323 176.117 0.277 0.000 1.020 212 I CA -1.122 60.349 61.300 0.285 0.000 1.088 212 I CB 2.392 40.522 38.000 0.216 0.000 1.267 212 I HN 0.138 nan 8.210 nan 0.000 0.430 213 V N 4.825 124.904 119.914 0.274 0.000 2.493 213 V HA -0.022 4.060 4.120 -0.064 0.000 0.292 213 V C 0.811 176.964 176.094 0.098 0.000 1.016 213 V CA 0.730 63.081 62.300 0.085 0.000 1.097 213 V CB 0.699 32.609 31.823 0.145 0.000 0.947 213 V HN 0.975 nan 8.190 nan 0.000 0.479 214 S N 4.842 120.509 115.700 -0.056 0.000 3.066 214 S HA 0.344 4.775 4.470 -0.064 0.000 0.235 214 S C -0.042 174.637 174.600 0.130 0.000 0.995 214 S CA -0.029 58.275 58.200 0.172 0.000 0.835 214 S CB 0.511 63.820 63.200 0.183 0.000 0.814 214 S HN 0.883 nan 8.310 nan 0.000 0.594 215 W N -0.161 121.052 121.300 -0.144 0.000 2.959 215 W HA 0.632 5.254 4.660 -0.064 0.000 0.358 215 W C -0.691 175.810 176.519 -0.028 0.000 1.228 215 W CA -0.591 56.674 57.345 -0.133 0.000 1.183 215 W CB 0.375 29.734 29.460 -0.169 0.000 1.467 215 W HN 0.528 nan 8.180 nan 0.000 0.578 216 G N 0.533 109.505 108.800 0.287 0.000 2.411 216 G HA2 0.411 4.333 3.960 -0.064 0.000 0.295 216 G HA3 0.411 4.333 3.960 -0.064 0.000 0.295 216 G C -1.830 173.220 174.900 0.249 0.000 1.542 216 G CA -0.891 44.322 45.100 0.188 0.000 0.814 216 G HN 0.514 nan 8.290 nan 0.000 0.557 220 c N 0.627 119.249 118.600 0.036 0.000 2.955 220 c HA 0.798 5.330 4.570 -0.064 0.000 0.229 220 c C 0.292 174.396 174.090 0.024 0.000 1.842 220 c CA -0.497 55.852 56.329 0.034 0.000 1.539 220 c CB -1.586 40.950 42.510 0.043 0.000 2.869 220 c HN 0.575 nan 8.230 nan 0.000 0.503 221 R N 0.586 121.071 120.500 -0.025 0.000 3.964 221 R HA 0.097 4.399 4.340 -0.064 0.000 0.244 221 R C -2.022 174.232 176.300 -0.077 0.000 1.004 221 R CA -0.581 55.499 56.100 -0.033 0.000 1.148 221 R CB 0.695 30.983 30.300 -0.019 0.000 1.234 221 R HN 0.255 nan 8.270 nan 0.000 0.567 222 D N 0.762 121.129 120.400 -0.055 0.000 2.488 222 D HA 0.124 4.726 4.640 -0.064 0.000 0.238 222 D C 1.403 177.641 176.300 -0.104 0.000 1.138 222 D CA 2.148 56.104 54.000 -0.073 0.000 0.873 222 D CB 0.815 41.598 40.800 -0.028 0.000 1.183 222 D HN 0.789 nan 8.370 nan 0.000 0.458 223 G N 1.530 110.227 108.800 -0.171 0.000 2.175 223 G HA2 -0.275 3.647 3.960 -0.064 0.000 0.265 223 G HA3 -0.275 3.647 3.960 -0.064 0.000 0.265 223 G C 0.316 175.046 174.900 -0.283 0.000 0.979 223 G CA 0.415 45.414 45.100 -0.168 0.000 0.663 223 G HN 0.420 nan 8.290 nan 0.000 0.533 224 K N -0.688 119.465 120.400 -0.412 0.000 2.208 224 K HA 0.720 5.002 4.320 -0.064 0.000 0.247 224 K C -0.712 175.507 176.600 -0.636 0.000 0.953 224 K CA -0.628 55.478 56.287 -0.301 0.000 0.837 224 K CB 1.634 34.087 32.500 -0.079 0.000 1.131 224 K HN 0.203 nan 8.250 nan 0.000 0.431 225 Y N -1.351 118.938 120.300 -0.017 0.000 2.570 225 Y HA 0.437 4.948 4.550 -0.064 0.000 0.345 225 Y C 0.865 176.598 175.900 -0.279 0.000 1.014 225 Y CA -1.080 56.915 58.100 -0.175 0.000 1.063 225 Y CB 1.848 40.109 38.460 -0.331 0.000 1.272 225 Y HN 0.691 nan 8.280 nan 0.000 0.477 226 G N 0.839 109.562 108.800 -0.130 0.000 2.415 226 G HA2 0.478 4.400 3.960 -0.064 0.000 0.269 226 G HA3 0.478 4.400 3.960 -0.064 0.000 0.269 226 G C -1.531 172.951 174.900 -0.697 0.000 1.209 226 G CA -0.164 44.756 45.100 -0.301 0.000 0.835 226 G HN 0.323 nan 8.290 nan 0.000 0.534 227 F N 0.149 119.524 119.950 -0.958 0.000 2.480 227 F HA 0.550 5.038 4.527 -0.064 0.000 0.329 227 F C -0.507 174.624 175.800 -1.114 0.000 1.091 227 F CA -0.462 56.924 58.000 -1.024 0.000 0.972 227 F CB 2.169 40.187 39.000 -1.635 0.000 1.150 227 F HN 0.329 nan 8.300 nan 0.000 0.467 228 Y N 0.074 120.008 120.300 -0.610 0.000 2.425 228 Y HA 0.382 4.893 4.550 -0.065 0.000 0.344 228 Y C 0.216 175.867 175.900 -0.415 0.000 0.969 228 Y CA -1.377 56.337 58.100 -0.642 0.000 1.052 228 Y CB 1.652 39.338 38.460 -1.290 0.000 1.215 228 Y HN 0.429 nan 8.280 nan 0.000 0.451 229 T N 3.024 117.587 114.554 0.016 0.000 2.867 229 T HA -0.079 4.233 4.350 -0.064 0.000 0.297 229 T C -0.093 174.746 174.700 0.232 0.000 0.989 229 T CA 0.088 62.270 62.100 0.137 0.000 1.159 229 T CB -0.234 68.732 68.868 0.164 0.000 0.928 229 T HN 0.463 nan 8.240 nan 0.000 0.538 230 H N 4.565 123.770 119.070 0.224 0.000 3.205 230 H HA 0.158 4.676 4.556 -0.063 0.000 0.262 230 H C 1.005 176.486 175.328 0.256 0.000 1.333 230 H CA -0.593 55.662 56.048 0.345 0.000 1.499 230 H CB -0.160 29.782 29.762 0.300 0.000 1.609 230 H HN 0.395 nan 8.280 nan 0.000 0.498 231 V N 5.858 126.035 119.914 0.439 0.000 2.343 231 V HA -0.282 3.800 4.120 -0.064 0.000 0.247 231 V C 2.203 178.517 176.094 0.367 0.000 1.051 231 V CA 1.836 64.348 62.300 0.354 0.000 1.036 231 V CB -0.879 31.127 31.823 0.305 0.000 0.654 231 V HN 0.600 nan 8.190 nan 0.000 0.451 232 F N 1.293 121.461 119.950 0.364 0.000 2.171 232 F HA -0.127 4.361 4.527 -0.064 0.000 0.300 232 F C 2.533 178.444 175.800 0.184 0.000 1.090 232 F CA 1.509 59.664 58.000 0.258 0.000 1.293 232 F CB -0.326 38.818 39.000 0.241 0.000 1.013 232 F HN -0.030 nan 8.300 nan 0.000 0.486 233 R N 0.375 120.826 120.500 -0.082 0.000 2.152 233 R HA -0.064 4.238 4.340 -0.064 0.000 0.232 233 R C 1.732 177.918 176.300 -0.189 0.000 1.117 233 R CA 1.255 57.158 56.100 -0.329 0.000 0.981 233 R CB -0.640 29.454 30.300 -0.343 0.000 0.870 233 R HN 0.387 nan 8.270 nan 0.000 0.451 234 L N 0.024 121.237 121.223 -0.018 0.000 2.700 234 L HA 0.162 4.463 4.340 -0.064 0.000 0.234 234 L C 1.894 178.868 176.870 0.173 0.000 1.156 234 L CA -0.093 54.820 54.840 0.121 0.000 0.946 234 L CB 0.079 42.250 42.059 0.188 0.000 1.216 234 L HN -0.078 nan 8.230 nan 0.000 0.493 235 K N 1.046 121.440 120.400 -0.009 0.000 2.147 235 K HA -0.130 4.151 4.320 -0.064 0.000 0.205 235 K C 2.057 178.660 176.600 0.004 0.000 1.049 235 K CA 1.204 57.500 56.287 0.014 0.000 0.936 235 K CB 0.168 32.649 32.500 -0.031 0.000 0.722 235 K HN 0.105 nan 8.250 nan 0.000 0.446 236 K N -0.849 119.540 120.400 -0.018 0.000 2.097 236 K HA -0.186 4.096 4.320 -0.064 0.000 0.206 236 K C 1.830 178.455 176.600 0.041 0.000 1.049 236 K CA 1.574 57.860 56.287 -0.002 0.000 0.933 236 K CB -0.255 32.243 32.500 -0.003 0.000 0.717 236 K HN 0.335 nan 8.250 nan 0.000 0.442 237 W N 1.678 122.959 121.300 -0.033 0.000 2.363 237 W HA -0.127 4.494 4.660 -0.065 0.000 0.296 237 W C 1.451 177.929 176.519 -0.069 0.000 1.212 237 W CA 1.122 58.441 57.345 -0.045 0.000 1.260 237 W CB -0.157 29.303 29.460 -0.001 0.000 1.131 237 W HN -0.067 nan 8.180 nan 0.000 0.530 238 I N 0.412 120.913 120.570 -0.114 0.000 2.226 238 I HA -0.321 3.811 4.170 -0.064 0.000 0.245 238 I C 2.603 178.434 176.117 -0.476 0.000 1.100 238 I CA 1.227 62.298 61.300 -0.381 0.000 1.374 238 I CB -0.701 37.252 38.000 -0.077 0.000 1.057 238 I HN 0.009 nan 8.210 nan 0.000 0.413 239 Q N 1.111 120.734 119.800 -0.294 0.000 2.046 239 Q HA -0.162 4.140 4.340 -0.064 0.000 0.200 239 Q C 2.140 177.942 176.000 -0.330 0.000 0.975 239 Q CA 1.549 57.189 55.803 -0.272 0.000 0.836 239 Q CB -0.219 28.430 28.738 -0.148 0.000 0.896 239 Q HN 0.383 nan 8.270 nan 0.000 0.428 240 K N -0.459 119.750 120.400 -0.319 0.000 2.020 240 K HA -0.142 4.140 4.320 -0.064 0.000 0.212 240 K C 2.073 178.421 176.600 -0.421 0.000 1.050 240 K CA 1.678 57.779 56.287 -0.310 0.000 0.929 240 K CB -0.313 32.041 32.500 -0.243 0.000 0.714 240 K HN 0.057 nan 8.250 nan 0.000 0.443 241 V N 1.447 120.972 119.914 -0.649 0.000 2.332 241 V HA -0.252 3.830 4.120 -0.064 0.000 0.248 241 V C 2.214 177.932 176.094 -0.626 0.000 1.055 241 V CA 1.676 63.564 62.300 -0.686 0.000 1.038 241 V CB -0.322 30.853 31.823 -1.080 0.000 0.651 241 V HN 0.263 nan 8.190 nan 0.000 0.450 242 I N -0.293 119.824 120.570 -0.756 0.000 2.353 242 I HA -0.166 3.966 4.170 -0.064 0.000 0.248 242 I C 2.180 178.081 176.117 -0.359 0.000 1.119 242 I CA 1.291 62.108 61.300 -0.806 0.000 1.417 242 I CB -0.319 37.119 38.000 -0.935 0.000 1.078 242 I HN 0.277 nan 8.210 nan 0.000 0.421 243 D N 0.147 120.360 120.400 -0.311 0.000 2.097 243 D HA -0.237 4.365 4.640 -0.064 0.000 0.195 243 D C 2.015 178.199 176.300 -0.195 0.000 0.989 243 D CA 1.197 55.075 54.000 -0.202 0.000 0.827 243 D CB -0.155 40.532 40.800 -0.189 0.000 0.966 243 D HN 0.393 nan 8.370 nan 0.000 0.456 244 Q N -0.834 118.795 119.800 -0.284 0.000 2.008 244 Q HA -0.053 4.249 4.340 -0.064 0.000 0.196 244 Q C 1.229 176.970 176.000 -0.431 0.000 0.973 244 Q CA 0.977 56.523 55.803 -0.427 0.000 0.826 244 Q CB -0.057 28.293 28.738 -0.645 0.000 0.894 244 Q HN 0.245 nan 8.270 nan 0.000 0.439 245 F N 0.692 120.619 119.950 -0.039 0.000 2.660 245 F HA 0.305 4.794 4.527 -0.063 0.000 0.302 245 F C 1.173 177.103 175.800 0.217 0.000 1.103 245 F CA 0.033 58.096 58.000 0.105 0.000 1.340 245 F CB 0.262 39.371 39.000 0.181 0.000 1.048 245 F HN 0.275 nan 8.300 nan 0.000 0.551 246 G N 0.000 108.960 108.800 0.267 0.000 5.446 246 G HA2 0.000 3.922 3.960 -0.064 0.000 0.244 246 G HA3 0.000 3.922 3.960 -0.064 0.000 0.244 246 G CA 0.000 45.287 45.100 0.312 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925