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 2z64_1_C DATA FIRST_RESID 21 DATA SEQUENCE QQWFcNSSDA IISYSYcDHL KFPISISSEP cIRLRGTNGF VHVEFIPRGN DATA SEQUENCE LKYLYFNLFI SVNSIELPKR KEVLcHGHDD DYSFcRALKG ETVNTSIPFS DATA SEQUENCE FEGILFPKGH YRCVAEAIAG DTEEKLFcLN FTIIH 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 175.600 176.000 -0.667 0.000 1.003 21 Q CA 0.000 55.518 55.803 -0.475 0.000 1.022 21 Q CB 0.000 28.407 28.738 -0.552 0.000 1.108 22 Q N 0.115 119.305 119.800 -1.018 0.000 2.685 22 Q HA 0.588 4.924 4.340 -0.006 0.000 0.301 22 Q C -1.873 173.325 176.000 -1.337 0.000 0.924 22 Q CA -0.590 54.645 55.803 -0.946 0.000 0.755 22 Q CB 2.200 30.729 28.738 -0.349 0.000 1.470 22 Q HN 0.586 nan 8.270 nan 0.000 0.434 23 W N 2.403 123.295 121.300 -0.680 0.000 3.042 23 W HA 0.494 5.151 4.660 -0.006 0.000 0.337 23 W C -1.230 175.094 176.519 -0.325 0.000 1.086 23 W CA -0.536 56.413 57.345 -0.661 0.000 1.236 23 W CB 1.393 30.471 29.460 -0.637 0.000 1.381 23 W HN 0.575 nan 8.180 nan 0.000 0.472 24 F N 0.531 120.569 119.950 0.148 0.000 2.664 24 F HA 0.773 5.297 4.527 -0.006 0.000 0.317 24 F C -0.414 175.464 175.800 0.131 0.000 1.108 24 F CA -2.097 55.991 58.000 0.147 0.000 0.957 24 F CB 0.671 39.718 39.000 0.078 0.000 1.365 24 F HN 0.286 nan 8.300 nan 0.000 0.475 25 c N 0.580 119.422 118.600 0.404 0.000 3.086 25 c HA 0.732 5.298 4.570 -0.006 0.000 0.311 25 c C -1.707 172.479 174.090 0.161 0.000 1.260 25 c CA -0.864 55.618 56.329 0.256 0.000 1.426 25 c CB 1.539 44.160 42.510 0.185 0.000 1.826 25 c HN 1.007 nan 8.230 nan 0.000 0.474 26 N N 1.886 120.652 118.700 0.110 0.000 2.444 26 N HA 0.366 5.102 4.740 -0.006 0.000 0.262 26 N C -0.352 175.183 175.510 0.043 0.000 0.974 26 N CA 0.090 53.170 53.050 0.051 0.000 0.933 26 N CB 1.940 40.441 38.487 0.022 0.000 1.137 26 N HN 0.876 nan 8.380 nan 0.000 0.498 27 S N 1.197 116.914 115.700 0.029 0.000 2.661 27 S HA 0.110 4.577 4.470 -0.006 0.000 0.265 27 S C 1.343 175.948 174.600 0.008 0.000 1.225 27 S CA -0.199 58.013 58.200 0.020 0.000 0.986 27 S CB 0.442 63.647 63.200 0.008 0.000 1.008 27 S HN 0.642 nan 8.310 nan 0.000 0.565 28 S N 0.081 115.784 115.700 0.006 0.000 2.607 28 S HA 0.043 4.509 4.470 -0.006 0.000 0.224 28 S C 0.534 175.124 174.600 -0.017 0.000 0.969 28 S CA 0.881 59.078 58.200 -0.005 0.000 0.927 28 S CB -0.353 62.846 63.200 -0.001 0.000 0.772 28 S HN 0.848 nan 8.310 nan 0.000 0.533 29 D N -0.418 119.979 120.400 -0.005 0.000 2.475 29 D HA 0.338 4.974 4.640 -0.006 0.000 0.306 29 D C -0.019 176.319 176.300 0.062 0.000 1.304 29 D CA 0.292 54.293 54.000 0.003 0.000 0.862 29 D CB 0.142 40.984 40.800 0.070 0.000 1.306 29 D HN 0.413 nan 8.370 nan 0.000 0.494 30 A N 0.494 123.336 122.820 0.038 0.000 2.594 30 A HA 0.663 4.979 4.320 -0.006 0.000 0.295 30 A C -1.402 176.195 177.584 0.023 0.000 1.071 30 A CA -0.926 51.144 52.037 0.054 0.000 0.685 30 A CB 1.193 20.215 19.000 0.036 0.000 1.285 30 A HN 0.372 nan 8.150 nan 0.000 0.405 31 I N -0.681 119.906 120.570 0.028 0.000 2.418 31 I HA 0.750 4.917 4.170 -0.006 0.000 0.287 31 I C -1.103 175.048 176.117 0.056 0.000 1.008 31 I CA -0.461 60.851 61.300 0.020 0.000 1.104 31 I CB 1.378 39.353 38.000 -0.041 0.000 1.264 31 I HN 0.412 nan 8.210 nan 0.000 0.438 32 I N 6.177 126.810 120.570 0.106 0.000 2.355 32 I HA 0.430 4.596 4.170 -0.006 0.000 0.288 32 I C 0.239 176.542 176.117 0.311 0.000 0.999 32 I CA -0.187 61.217 61.300 0.173 0.000 1.163 32 I CB 1.725 39.798 38.000 0.123 0.000 1.316 32 I HN 0.868 nan 8.210 nan 0.000 0.454 33 S N 6.321 122.221 115.700 0.332 0.000 2.648 33 S HA 0.813 5.279 4.470 -0.006 0.000 0.305 33 S C -0.940 173.888 174.600 0.381 0.000 1.094 33 S CA -0.580 57.869 58.200 0.415 0.000 0.983 33 S CB 2.158 65.612 63.200 0.423 0.000 1.101 33 S HN 0.584 nan 8.310 nan 0.000 0.514 34 Y N -1.201 119.153 120.300 0.090 0.000 2.521 34 Y HA 0.774 5.320 4.550 -0.006 0.000 0.332 34 Y C -1.016 174.843 175.900 -0.069 0.000 1.121 34 Y CA -0.678 57.291 58.100 -0.218 0.000 1.037 34 Y CB 1.033 38.960 38.460 -0.889 0.000 1.330 34 Y HN 0.948 nan 8.280 nan 0.000 0.452 35 S N 2.724 118.288 115.700 -0.227 0.000 2.588 35 S HA 0.572 5.038 4.470 -0.006 0.000 0.275 35 S C -1.458 173.097 174.600 -0.075 0.000 1.130 35 S CA -0.737 57.349 58.200 -0.190 0.000 0.855 35 S CB 0.714 63.837 63.200 -0.129 0.000 1.116 35 S HN 0.680 nan 8.310 nan 0.000 0.472 36 Y N 1.222 121.597 120.300 0.125 0.000 2.861 36 Y HA -0.010 4.536 4.550 -0.006 0.000 0.344 36 Y C 1.870 177.798 175.900 0.046 0.000 1.272 36 Y CA -0.171 57.973 58.100 0.072 0.000 1.502 36 Y CB 0.012 38.522 38.460 0.084 0.000 1.333 36 Y HN 0.660 nan 8.280 nan 0.000 0.634 37 c N 1.347 120.075 118.600 0.214 0.000 2.911 37 c HA -0.118 4.448 4.570 -0.006 0.000 0.246 37 c C 1.441 175.598 174.090 0.112 0.000 1.912 37 c CA 0.029 56.432 56.329 0.125 0.000 1.819 37 c CB -0.368 42.201 42.510 0.097 0.000 1.940 37 c HN 0.872 nan 8.230 nan 0.000 0.604 38 D N -2.031 118.434 120.400 0.109 0.000 2.369 38 D HA 0.132 4.769 4.640 -0.006 0.000 0.211 38 D C 0.814 177.183 176.300 0.116 0.000 1.077 38 D CA 0.489 54.558 54.000 0.116 0.000 0.842 38 D CB 0.238 41.124 40.800 0.144 0.000 0.947 38 D HN 0.545 nan 8.370 nan 0.000 0.509 39 H N -1.093 117.968 119.070 -0.016 0.000 2.627 39 H HA 0.351 4.904 4.556 -0.005 0.000 0.211 39 H C -0.182 175.089 175.328 -0.097 0.000 0.873 39 H CA -0.084 55.941 56.048 -0.039 0.000 0.969 39 H CB 0.798 30.535 29.762 -0.041 0.000 1.328 39 H HN -0.107 nan 8.280 nan 0.000 0.423 40 L N 2.443 123.636 121.223 -0.052 0.000 2.328 40 L HA 0.257 4.594 4.340 -0.006 0.000 0.280 40 L C 0.075 176.786 176.870 -0.265 0.000 1.111 40 L CA 0.070 54.709 54.840 -0.334 0.000 0.909 40 L CB 0.582 42.402 42.059 -0.398 0.000 1.277 40 L HN 0.026 nan 8.230 nan 0.000 0.433 41 K N 4.098 124.380 120.400 -0.196 0.000 2.969 41 K HA 0.288 4.605 4.320 -0.006 0.000 0.222 41 K C -0.322 176.142 176.600 -0.227 0.000 1.172 41 K CA -0.220 55.931 56.287 -0.228 0.000 1.192 41 K CB 0.126 32.559 32.500 -0.111 0.000 1.111 41 K HN 0.384 nan 8.250 nan 0.000 0.457 42 F N 2.195 121.965 119.950 -0.300 0.000 2.456 42 F HA 0.164 4.688 4.527 -0.006 0.000 0.358 42 F C -1.607 173.989 175.800 -0.341 0.000 1.095 42 F CA -2.652 55.224 58.000 -0.207 0.000 1.216 42 F CB 0.210 39.226 39.000 0.026 0.000 1.125 42 F HN -0.064 nan 8.300 nan 0.000 0.549 43 P HA 0.129 nan 4.420 nan 0.000 0.266 43 P C -0.740 176.635 177.300 0.124 0.000 1.193 43 P CA 0.338 63.452 63.100 0.024 0.000 0.770 43 P CB 0.422 32.155 31.700 0.055 0.000 0.836 44 I N -2.044 118.579 120.570 0.088 0.000 2.758 44 I HA 0.149 4.315 4.170 -0.006 0.000 0.283 44 I C -0.676 175.268 176.117 -0.288 0.000 1.566 44 I CA -0.756 60.428 61.300 -0.192 0.000 1.084 44 I CB 1.459 39.075 38.000 -0.640 0.000 1.469 44 I HN 0.183 nan 8.210 nan 0.000 0.422 45 S N 5.585 121.127 115.700 -0.264 0.000 3.489 45 S HA 0.559 5.026 4.470 -0.006 0.000 0.227 45 S C -0.286 174.123 174.600 -0.318 0.000 1.360 45 S CA -0.475 57.532 58.200 -0.323 0.000 0.934 45 S CB 0.180 63.245 63.200 -0.225 0.000 1.410 45 S HN 0.615 nan 8.310 nan 0.000 0.483 46 I N 2.293 122.647 120.570 -0.361 0.000 2.662 46 I HA 0.521 4.688 4.170 -0.006 0.000 0.291 46 I C 0.420 176.418 176.117 -0.198 0.000 1.046 46 I CA 0.331 61.413 61.300 -0.362 0.000 1.361 46 I CB 1.633 39.318 38.000 -0.524 0.000 1.429 46 I HN 0.711 nan 8.210 nan 0.000 0.558 47 S N 3.329 118.970 115.700 -0.099 0.000 2.727 47 S HA 0.748 5.215 4.470 -0.006 0.000 0.278 47 S C -1.318 173.333 174.600 0.085 0.000 1.186 47 S CA -0.113 58.111 58.200 0.041 0.000 0.836 47 S CB 1.421 64.678 63.200 0.094 0.000 1.186 47 S HN 0.797 nan 8.310 nan 0.000 0.499 48 S N 0.907 116.692 115.700 0.142 0.000 2.550 48 S HA 0.779 5.245 4.470 -0.006 0.000 0.270 48 S C -1.994 172.734 174.600 0.213 0.000 1.145 48 S CA -0.533 57.789 58.200 0.203 0.000 0.852 48 S CB 2.028 65.322 63.200 0.157 0.000 1.119 48 S HN 0.673 nan 8.310 nan 0.000 0.465 49 E N 1.892 122.249 120.200 0.262 0.000 2.334 49 E HA 0.427 4.773 4.350 -0.006 0.000 0.280 49 E C -3.022 173.697 176.600 0.198 0.000 0.899 49 E CA -1.549 54.963 56.400 0.188 0.000 0.813 49 E CB 2.361 32.135 29.700 0.124 0.000 1.318 49 E HN 0.627 nan 8.360 nan 0.000 0.399 50 P HA 0.169 nan 4.420 nan 0.000 0.276 50 P C 0.239 177.631 177.300 0.153 0.000 1.261 50 P CA -0.543 62.631 63.100 0.125 0.000 0.800 50 P CB 0.826 32.580 31.700 0.089 0.000 1.066 51 c N 1.878 120.547 118.600 0.115 0.000 2.634 51 c HA 0.146 4.712 4.570 -0.006 0.000 0.418 51 c C 1.047 175.185 174.090 0.081 0.000 1.373 51 c CA -0.323 56.068 56.329 0.102 0.000 1.756 51 c CB -2.252 40.310 42.510 0.086 0.000 2.589 51 c HN 0.348 nan 8.230 nan 0.000 0.602 52 I N 6.316 126.918 120.570 0.054 0.000 2.845 52 I HA 0.078 4.245 4.170 -0.006 0.000 0.296 52 I C 0.951 177.026 176.117 -0.070 0.000 1.216 52 I CA 1.367 62.661 61.300 -0.010 0.000 1.438 52 I CB 0.291 38.185 38.000 -0.176 0.000 1.342 52 I HN 0.598 nan 8.210 nan 0.000 0.577 53 R N 6.137 126.592 120.500 -0.074 0.000 2.294 53 R HA 0.331 4.668 4.340 -0.006 0.000 0.319 53 R C 0.901 177.081 176.300 -0.199 0.000 0.984 53 R CA -0.778 55.270 56.100 -0.086 0.000 0.861 53 R CB 0.951 31.238 30.300 -0.022 0.000 1.104 53 R HN 0.626 nan 8.270 nan 0.000 0.451 54 L N 2.076 123.183 121.223 -0.194 0.000 2.197 54 L HA -0.203 4.134 4.340 -0.006 0.000 0.215 54 L C 0.574 177.326 176.870 -0.196 0.000 1.095 54 L CA 1.692 56.361 54.840 -0.286 0.000 0.764 54 L CB -0.047 41.903 42.059 -0.182 0.000 0.897 54 L HN 0.402 nan 8.230 nan 0.000 0.436 55 R N -0.194 120.256 120.500 -0.083 0.000 2.860 55 R HA 0.430 4.767 4.340 -0.006 0.000 0.282 55 R C -0.204 176.110 176.300 0.023 0.000 1.408 55 R CA 0.154 56.247 56.100 -0.012 0.000 1.636 55 R CB 0.875 31.168 30.300 -0.011 0.000 1.187 55 R HN 0.122 nan 8.270 nan 0.000 0.611 56 G N 1.238 110.081 108.800 0.070 0.000 3.399 56 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.685 56 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.685 56 G C -0.511 174.445 174.900 0.093 0.000 0.952 56 G CA -0.726 44.442 45.100 0.113 0.000 0.793 56 G HN 0.310 nan 8.290 nan 0.000 0.492 57 T N 3.307 117.961 114.554 0.167 0.000 3.032 57 T HA 0.492 4.838 4.350 -0.006 0.000 0.312 57 T C -0.419 174.353 174.700 0.121 0.000 1.078 57 T CA -0.920 61.271 62.100 0.152 0.000 1.028 57 T CB 1.281 70.256 68.868 0.180 0.000 1.091 57 T HN 0.582 nan 8.240 nan 0.000 0.457 58 N N 1.865 120.550 118.700 -0.025 0.000 2.437 58 N HA 0.709 5.445 4.740 -0.006 0.000 0.259 58 N C 0.140 175.446 175.510 -0.340 0.000 0.983 58 N CA -0.087 52.837 53.050 -0.210 0.000 0.937 58 N CB 1.994 40.412 38.487 -0.115 0.000 1.122 58 N HN 0.944 nan 8.380 nan 0.000 0.499 59 G N 0.479 108.735 108.800 -0.906 0.000 2.578 59 G HA2 0.571 4.527 3.960 -0.006 0.000 0.302 59 G HA3 0.571 4.527 3.960 -0.006 0.000 0.302 59 G C -1.963 172.351 174.900 -0.976 0.000 1.243 59 G CA -0.446 44.267 45.100 -0.644 0.000 0.843 59 G HN 0.260 nan 8.290 nan 0.000 0.486 60 F N 0.452 120.299 119.950 -0.171 0.000 2.612 60 F HA 0.500 5.023 4.527 -0.005 0.000 0.332 60 F C 0.147 176.181 175.800 0.391 0.000 1.167 60 F CA -0.671 57.414 58.000 0.140 0.000 0.970 60 F CB 2.382 41.414 39.000 0.054 0.000 1.234 60 F HN 0.225 nan 8.300 nan 0.000 0.453 61 V N 3.503 123.773 119.914 0.593 0.000 2.470 61 V HA 0.078 4.194 4.120 -0.006 0.000 0.276 61 V C -0.214 176.054 176.094 0.290 0.000 1.040 61 V CA -0.203 62.278 62.300 0.301 0.000 1.008 61 V CB 0.361 32.222 31.823 0.063 0.000 0.990 61 V HN 0.593 nan 8.190 nan 0.000 0.477 62 H N 4.747 123.886 119.070 0.115 0.000 2.488 62 H HA 0.617 5.170 4.556 -0.006 0.000 0.322 62 H C -0.744 174.584 175.328 0.000 0.000 1.078 62 H CA -0.506 55.592 56.048 0.083 0.000 1.260 62 H CB 1.472 31.284 29.762 0.083 0.000 1.425 62 H HN 0.376 nan 8.280 nan 0.000 0.471 63 V N 5.076 124.879 119.914 -0.184 0.000 2.667 63 V HA 0.375 4.491 4.120 -0.006 0.000 0.308 63 V C -0.190 175.713 176.094 -0.318 0.000 1.048 63 V CA -0.773 61.352 62.300 -0.292 0.000 0.928 63 V CB 1.714 33.421 31.823 -0.193 0.000 1.004 63 V HN 0.894 nan 8.190 nan 0.000 0.444 64 E N 3.434 123.525 120.200 -0.183 0.000 2.640 64 E HA 0.466 4.813 4.350 -0.006 0.000 0.360 64 E C -1.302 175.386 176.600 0.147 0.000 1.014 64 E CA -0.252 56.124 56.400 -0.040 0.000 0.757 64 E CB 1.025 30.613 29.700 -0.187 0.000 1.565 64 E HN 0.629 nan 8.360 nan 0.000 0.381 65 F N 1.115 121.003 119.950 -0.103 0.000 3.262 65 F HA 0.718 5.241 4.527 -0.007 0.000 0.327 65 F C -1.401 174.385 175.800 -0.023 0.000 1.206 65 F CA -1.191 56.770 58.000 -0.066 0.000 0.930 65 F CB 1.433 40.390 39.000 -0.072 0.000 1.513 65 F HN 0.052 nan 8.300 nan 0.000 0.519 66 I N 2.432 122.794 120.570 -0.347 0.000 2.563 66 I HA 0.267 4.433 4.170 -0.006 0.000 0.281 66 I C -2.692 173.206 176.117 -0.364 0.000 1.110 66 I CA -1.895 59.162 61.300 -0.405 0.000 1.073 66 I CB 2.183 40.089 38.000 -0.156 0.000 1.215 66 I HN 0.288 nan 8.210 nan 0.000 0.460 67 P HA 0.196 nan 4.420 nan 0.000 0.271 67 P C 0.000 177.277 177.300 -0.039 0.000 1.216 67 P CA -0.396 62.599 63.100 -0.174 0.000 0.776 67 P CB 1.046 32.622 31.700 -0.206 0.000 0.881 68 R N 1.130 121.672 120.500 0.070 0.000 2.275 68 R HA 0.231 4.568 4.340 -0.006 0.000 0.199 68 R C 1.210 177.527 176.300 0.028 0.000 0.989 68 R CA 0.382 56.496 56.100 0.024 0.000 1.016 68 R CB -0.414 29.918 30.300 0.052 0.000 0.918 68 R HN 0.636 nan 8.270 nan 0.000 0.473 69 G N 0.251 109.077 108.800 0.044 0.000 2.690 69 G HA2 0.256 4.213 3.960 -0.006 0.000 0.291 69 G HA3 0.256 4.213 3.960 -0.006 0.000 0.291 69 G C -1.031 173.889 174.900 0.033 0.000 1.403 69 G CA -0.778 44.343 45.100 0.035 0.000 0.864 69 G HN -0.092 nan 8.290 nan 0.000 0.480 70 N N 0.284 119.006 118.700 0.037 0.000 2.412 70 N HA -0.001 4.736 4.740 -0.006 0.000 0.258 70 N C 0.770 176.314 175.510 0.056 0.000 1.236 70 N CA -0.341 52.734 53.050 0.041 0.000 0.882 70 N CB 1.795 40.312 38.487 0.050 0.000 1.066 70 N HN 0.161 nan 8.380 nan 0.000 0.465 71 L N 1.723 122.984 121.223 0.063 0.000 2.341 71 L HA 0.020 4.357 4.340 -0.006 0.000 0.214 71 L C 1.317 178.225 176.870 0.063 0.000 1.115 71 L CA 0.903 55.803 54.840 0.101 0.000 0.820 71 L CB -0.573 41.606 42.059 0.201 0.000 0.944 71 L HN 0.523 nan 8.230 nan 0.000 0.452 72 K N -0.116 120.274 120.400 -0.015 0.000 2.472 72 K HA -0.147 4.170 4.320 -0.006 0.000 0.280 72 K C -0.336 176.178 176.600 -0.143 0.000 1.028 72 K CA 0.273 56.453 56.287 -0.179 0.000 1.045 72 K CB -0.066 32.243 32.500 -0.319 0.000 0.902 72 K HN 0.288 nan 8.250 nan 0.000 0.478 73 Y N -0.178 120.151 120.300 0.049 0.000 4.928 73 Y HA -0.265 4.284 4.550 -0.003 0.000 0.272 73 Y C 0.227 176.154 175.900 0.045 0.000 0.889 73 Y CA -0.126 58.004 58.100 0.050 0.000 1.783 73 Y CB -1.528 36.966 38.460 0.057 0.000 1.218 73 Y HN 0.613 nan 8.280 nan 0.000 0.500 74 L N 2.441 123.732 121.223 0.114 0.000 2.593 74 L HA 0.148 4.484 4.340 -0.006 0.000 0.287 74 L C 0.151 177.023 176.870 0.004 0.000 1.243 74 L CA 0.575 55.397 54.840 -0.030 0.000 0.890 74 L CB -0.089 41.958 42.059 -0.019 0.000 1.134 74 L HN 0.144 nan 8.230 nan 0.000 0.502 75 Y N 2.267 122.440 120.300 -0.211 0.000 2.689 75 Y HA 0.685 5.233 4.550 -0.003 0.000 0.333 75 Y C -1.573 174.133 175.900 -0.325 0.000 1.190 75 Y CA -1.797 56.187 58.100 -0.194 0.000 1.063 75 Y CB 0.899 39.302 38.460 -0.094 0.000 1.294 75 Y HN 0.373 nan 8.280 nan 0.000 0.466 76 F N 1.416 121.458 119.950 0.153 0.000 2.532 76 F HA 0.435 4.959 4.527 -0.006 0.000 0.321 76 F C -0.405 175.469 175.800 0.123 0.000 1.089 76 F CA -1.060 56.959 58.000 0.032 0.000 0.926 76 F CB 1.889 40.903 39.000 0.023 0.000 1.168 76 F HN 0.491 nan 8.300 nan 0.000 0.459 77 N N 4.792 123.696 118.700 0.339 0.000 2.439 77 N HA 0.368 5.104 4.740 -0.006 0.000 0.249 77 N C -1.193 174.351 175.510 0.057 0.000 1.003 77 N CA -0.187 52.940 53.050 0.128 0.000 0.942 77 N CB 1.467 40.070 38.487 0.193 0.000 1.115 77 N HN 0.474 nan 8.380 nan 0.000 0.505 78 L N 3.545 124.697 121.223 -0.119 0.000 2.295 78 L HA 0.449 4.785 4.340 -0.006 0.000 0.281 78 L C -0.637 176.134 176.870 -0.165 0.000 1.018 78 L CA -0.650 54.154 54.840 -0.059 0.000 0.841 78 L CB 0.241 42.272 42.059 -0.047 0.000 1.218 78 L HN 0.304 nan 8.230 nan 0.000 0.424 79 F N 4.039 124.028 119.950 0.065 0.000 2.303 79 F HA 0.426 4.949 4.527 -0.006 0.000 0.368 79 F C 0.592 176.431 175.800 0.065 0.000 1.105 79 F CA -0.377 57.661 58.000 0.063 0.000 1.153 79 F CB 0.366 39.405 39.000 0.065 0.000 1.362 79 F HN 0.273 nan 8.300 nan 0.000 0.511 80 I N 2.016 122.695 120.570 0.182 0.000 2.662 80 I HA 0.317 4.483 4.170 -0.006 0.000 0.291 80 I C -0.052 176.157 176.117 0.154 0.000 1.046 80 I CA -0.297 61.096 61.300 0.155 0.000 1.361 80 I CB 1.254 39.325 38.000 0.119 0.000 1.429 80 I HN 0.406 nan 8.210 nan 0.000 0.558 81 S N 3.999 119.784 115.700 0.142 0.000 2.620 81 S HA 0.328 4.794 4.470 -0.006 0.000 0.244 81 S C -0.570 174.077 174.600 0.077 0.000 1.192 81 S CA -0.698 57.569 58.200 0.112 0.000 1.148 81 S CB 0.991 64.260 63.200 0.114 0.000 1.106 81 S HN 0.250 nan 8.310 nan 0.000 0.474 82 V N 3.717 123.658 119.914 0.044 0.000 2.498 82 V HA 0.294 4.410 4.120 -0.006 0.000 0.279 82 V C 0.557 176.617 176.094 -0.056 0.000 1.048 82 V CA -0.656 61.597 62.300 -0.078 0.000 0.967 82 V CB 0.165 31.931 31.823 -0.096 0.000 0.988 82 V HN 0.974 nan 8.190 nan 0.000 0.473 83 N N 3.503 122.159 118.700 -0.072 0.000 2.714 83 N HA -0.209 4.528 4.740 -0.006 0.000 0.252 83 N C 0.594 176.132 175.510 0.046 0.000 1.014 83 N CA 1.057 54.114 53.050 0.011 0.000 0.735 83 N CB -0.887 37.577 38.487 -0.038 0.000 0.924 83 N HN 0.974 nan 8.380 nan 0.000 0.540 84 S N -1.893 113.873 115.700 0.111 0.000 3.641 84 S HA -0.202 4.264 4.470 -0.006 0.000 0.346 84 S C 0.069 174.698 174.600 0.050 0.000 1.074 84 S CA 0.573 58.821 58.200 0.080 0.000 1.026 84 S CB -0.828 62.392 63.200 0.033 0.000 0.908 84 S HN 0.505 nan 8.310 nan 0.000 0.479 85 I N 2.127 122.726 120.570 0.048 0.000 2.476 85 I HA 0.188 4.354 4.170 -0.006 0.000 0.281 85 I C 0.541 176.692 176.117 0.056 0.000 1.040 85 I CA -0.723 60.602 61.300 0.041 0.000 1.094 85 I CB 1.283 39.297 38.000 0.025 0.000 1.219 85 I HN 0.353 nan 8.210 nan 0.000 0.450 86 E N 5.405 125.644 120.200 0.065 0.000 2.465 86 E HA 0.214 4.560 4.350 -0.006 0.000 0.260 86 E C -0.704 175.945 176.600 0.082 0.000 0.980 86 E CA -0.413 56.039 56.400 0.087 0.000 0.927 86 E CB 0.995 30.750 29.700 0.092 0.000 0.934 86 E HN 0.230 nan 8.360 nan 0.000 0.459 87 L N 3.643 124.923 121.223 0.095 0.000 2.569 87 L HA 0.376 4.712 4.340 -0.006 0.000 0.247 87 L C -1.832 175.083 176.870 0.075 0.000 1.135 87 L CA -2.002 52.884 54.840 0.075 0.000 0.812 87 L CB -0.077 42.026 42.059 0.072 0.000 1.431 87 L HN 0.643 nan 8.230 nan 0.000 0.499 88 P HA 0.128 nan 4.420 nan 0.000 0.284 88 P C -1.157 176.130 177.300 -0.020 0.000 1.253 88 P CA -0.713 62.402 63.100 0.026 0.000 0.800 88 P CB 0.624 32.330 31.700 0.009 0.000 0.961 89 K N 2.780 123.148 120.400 -0.055 0.000 2.504 89 K HA -0.051 4.265 4.320 -0.006 0.000 0.278 89 K C 0.101 176.580 176.600 -0.201 0.000 1.025 89 K CA 0.259 56.394 56.287 -0.254 0.000 1.093 89 K CB 0.224 32.560 32.500 -0.274 0.000 0.873 89 K HN 0.404 nan 8.250 nan 0.000 0.483 90 R N 4.487 124.844 120.500 -0.238 0.000 2.388 90 R HA 0.121 4.457 4.340 -0.006 0.000 0.314 90 R C -1.025 175.208 176.300 -0.111 0.000 0.959 90 R CA -0.676 55.345 56.100 -0.131 0.000 0.851 90 R CB 0.978 31.230 30.300 -0.081 0.000 1.168 90 R HN 0.568 nan 8.270 nan 0.000 0.472 91 K N 3.436 123.793 120.400 -0.071 0.000 2.258 91 K HA 0.119 4.436 4.320 -0.006 0.000 0.284 91 K C -0.877 175.745 176.600 0.037 0.000 1.051 91 K CA -0.289 55.994 56.287 -0.007 0.000 0.923 91 K CB 1.030 33.480 32.500 -0.084 0.000 1.046 91 K HN 0.381 nan 8.250 nan 0.000 0.474 92 E N 3.883 124.170 120.200 0.145 0.000 2.182 92 E HA 0.164 4.510 4.350 -0.006 0.000 0.258 92 E C -1.005 175.712 176.600 0.195 0.000 0.879 92 E CA -0.716 55.776 56.400 0.152 0.000 0.754 92 E CB 1.868 31.666 29.700 0.164 0.000 1.162 92 E HN 0.405 nan 8.360 nan 0.000 0.419 93 V N 5.297 125.268 119.914 0.095 0.000 2.508 93 V HA 0.094 4.210 4.120 -0.006 0.000 0.281 93 V C 1.517 177.656 176.094 0.074 0.000 1.041 93 V CA 0.251 62.566 62.300 0.025 0.000 1.016 93 V CB 0.766 32.478 31.823 -0.184 0.000 0.984 93 V HN 0.690 nan 8.190 nan 0.000 0.478 94 L N 3.492 124.770 121.223 0.090 0.000 2.349 94 L HA 0.236 4.573 4.340 -0.006 0.000 0.200 94 L C 0.457 177.423 176.870 0.160 0.000 1.064 94 L CA 0.781 55.728 54.840 0.178 0.000 0.821 94 L CB 0.641 42.817 42.059 0.195 0.000 1.027 94 L HN 0.594 nan 8.230 nan 0.000 0.476 95 c N -0.763 117.875 118.600 0.062 0.000 2.340 95 c HA 0.337 4.904 4.570 -0.006 0.000 0.323 95 c C 1.228 175.332 174.090 0.023 0.000 1.260 95 c CA -0.795 55.569 56.329 0.058 0.000 1.464 95 c CB 0.601 43.125 42.510 0.025 0.000 2.156 95 c HN 0.370 nan 8.230 nan 0.000 0.476 96 H N 1.416 120.526 119.070 0.068 0.000 2.525 96 H HA 0.127 4.679 4.556 -0.008 0.000 0.275 96 H C 1.939 177.358 175.328 0.151 0.000 0.984 96 H CA 1.107 57.240 56.048 0.142 0.000 1.264 96 H CB 0.546 30.371 29.762 0.104 0.000 1.432 96 H HN 1.066 nan 8.280 nan 0.000 0.549 97 G N 1.122 109.926 108.800 0.007 0.000 2.232 97 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.226 97 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.226 97 G C 0.130 175.023 174.900 -0.013 0.000 0.996 97 G CA 0.319 45.254 45.100 -0.276 0.000 0.626 97 G HN 0.606 nan 8.290 nan 0.000 0.509 98 H N 1.117 120.187 119.070 0.001 0.000 2.786 98 H HA 0.527 5.080 4.556 -0.005 0.000 0.284 98 H C -0.242 175.066 175.328 -0.034 0.000 1.104 98 H CA 0.003 56.044 56.048 -0.011 0.000 1.339 98 H CB 0.124 29.894 29.762 0.014 0.000 1.427 98 H HN 0.118 nan 8.280 nan 0.000 0.497 99 D N 3.309 123.512 120.400 -0.329 0.000 2.848 99 D HA -0.177 4.459 4.640 -0.006 0.000 0.245 99 D C -0.773 175.364 176.300 -0.272 0.000 1.122 99 D CA 0.916 54.705 54.000 -0.352 0.000 0.769 99 D CB -0.921 39.553 40.800 -0.544 0.000 1.025 99 D HN 0.671 nan 8.370 nan 0.000 0.423 100 D N 0.334 120.627 120.400 -0.177 0.000 2.357 100 D HA 0.094 4.730 4.640 -0.006 0.000 0.242 100 D C 1.275 177.450 176.300 -0.208 0.000 1.153 100 D CA -0.149 53.763 54.000 -0.147 0.000 0.918 100 D CB 0.692 41.435 40.800 -0.094 0.000 1.181 100 D HN 0.074 nan 8.370 nan 0.000 0.435 101 D N -0.392 119.830 120.400 -0.297 0.000 2.137 101 D HA -0.074 4.563 4.640 -0.006 0.000 0.202 101 D C 0.153 176.185 176.300 -0.446 0.000 0.970 101 D CA 1.013 54.758 54.000 -0.424 0.000 0.837 101 D CB -0.209 40.222 40.800 -0.615 0.000 0.981 101 D HN 0.433 nan 8.370 nan 0.000 0.475 102 Y N 0.474 120.644 120.300 -0.217 0.000 2.304 102 Y HA 0.141 4.687 4.550 -0.007 0.000 0.327 102 Y C 1.902 177.623 175.900 -0.300 0.000 1.209 102 Y CA -0.422 57.493 58.100 -0.308 0.000 1.299 102 Y CB 1.258 39.297 38.460 -0.702 0.000 1.249 102 Y HN -0.208 nan 8.280 nan 0.000 0.519 103 S N 2.431 118.144 115.700 0.022 0.000 2.423 103 S HA -0.185 4.281 4.470 -0.006 0.000 0.231 103 S C 1.713 176.348 174.600 0.059 0.000 1.014 103 S CA 1.372 59.599 58.200 0.044 0.000 0.965 103 S CB -0.580 62.694 63.200 0.123 0.000 0.785 103 S HN 0.679 nan 8.310 nan 0.000 0.495 104 F N 0.447 120.493 119.950 0.160 0.000 2.407 104 F HA 0.159 4.682 4.527 -0.006 0.000 0.299 104 F C 2.261 178.118 175.800 0.096 0.000 1.097 104 F CA -0.007 58.068 58.000 0.125 0.000 1.422 104 F CB -1.330 37.761 39.000 0.152 0.000 1.067 104 F HN 0.189 nan 8.300 nan 0.000 0.539 105 c N 2.340 120.844 118.600 -0.161 0.000 2.403 105 c HA -0.209 4.357 4.570 -0.006 0.000 0.277 105 c C 2.904 177.000 174.090 0.009 0.000 1.248 105 c CA 1.508 57.809 56.329 -0.047 0.000 1.762 105 c CB -1.531 40.897 42.510 -0.136 0.000 2.014 105 c HN 0.617 nan 8.230 nan 0.000 0.486 106 R N 1.660 122.159 120.500 -0.002 0.000 2.357 106 R HA 0.173 4.509 4.340 -0.006 0.000 0.202 106 R C 0.669 176.984 176.300 0.024 0.000 1.047 106 R CA 0.819 56.917 56.100 -0.003 0.000 1.034 106 R CB -0.269 30.026 30.300 -0.008 0.000 0.875 106 R HN 0.427 nan 8.270 nan 0.000 0.473 107 A N 1.815 124.675 122.820 0.065 0.000 2.388 107 A HA 0.438 4.754 4.320 -0.006 0.000 0.257 107 A C -0.033 177.565 177.584 0.023 0.000 1.095 107 A CA -0.554 51.515 52.037 0.054 0.000 0.791 107 A CB 0.414 19.468 19.000 0.090 0.000 1.029 107 A HN 0.305 nan 8.150 nan 0.000 0.489 108 L N 1.233 122.455 121.223 -0.003 0.000 2.352 108 L HA 0.432 4.769 4.340 -0.006 0.000 0.269 108 L C 0.648 177.500 176.870 -0.030 0.000 1.034 108 L CA -1.067 53.768 54.840 -0.009 0.000 0.806 108 L CB 1.219 43.274 42.059 -0.008 0.000 1.244 108 L HN 0.882 nan 8.230 nan 0.000 0.447 109 K N 0.816 121.204 120.400 -0.020 0.000 2.530 109 K HA 0.101 4.417 4.320 -0.006 0.000 0.280 109 K C 0.978 177.548 176.600 -0.050 0.000 1.004 109 K CA 1.171 57.440 56.287 -0.031 0.000 1.071 109 K CB 0.102 32.594 32.500 -0.013 0.000 0.876 109 K HN 0.796 nan 8.250 nan 0.000 0.487 110 G N 2.622 111.376 108.800 -0.076 0.000 2.363 110 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.238 110 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.238 110 G C 0.110 174.954 174.900 -0.093 0.000 1.062 110 G CA 0.335 45.387 45.100 -0.080 0.000 0.629 110 G HN 0.780 nan 8.290 nan 0.000 0.514 111 E N 1.578 121.724 120.200 -0.090 0.000 2.534 111 E HA 0.309 4.656 4.350 -0.006 0.000 0.264 111 E C 0.190 176.709 176.600 -0.136 0.000 0.981 111 E CA 0.678 57.025 56.400 -0.088 0.000 0.948 111 E CB 0.213 29.873 29.700 -0.066 0.000 0.934 111 E HN 0.216 nan 8.360 nan 0.000 0.459 112 T N 3.422 117.919 114.554 -0.095 0.000 2.779 112 T HA 0.212 4.558 4.350 -0.006 0.000 0.296 112 T C -0.612 174.033 174.700 -0.092 0.000 0.938 112 T CA -0.500 61.541 62.100 -0.098 0.000 1.119 112 T CB 0.530 69.373 68.868 -0.042 0.000 0.891 112 T HN 0.177 nan 8.240 nan 0.000 0.526 113 V N 5.034 124.858 119.914 -0.149 0.000 2.357 113 V HA 0.469 4.586 4.120 -0.006 0.000 0.284 113 V C 0.047 176.178 176.094 0.061 0.000 1.018 113 V CA -0.919 61.354 62.300 -0.044 0.000 0.841 113 V CB 1.241 33.008 31.823 -0.093 0.000 0.991 113 V HN 0.793 nan 8.190 nan 0.000 0.437 114 N N 2.987 121.748 118.700 0.102 0.000 2.576 114 N HA 0.488 5.224 4.740 -0.006 0.000 0.269 114 N C -0.897 174.743 175.510 0.218 0.000 1.058 114 N CA 0.007 53.148 53.050 0.151 0.000 0.860 114 N CB 1.882 40.449 38.487 0.133 0.000 1.249 114 N HN 0.685 nan 8.380 nan 0.000 0.525 115 T N 0.591 115.310 114.554 0.275 0.000 2.843 115 T HA 0.712 5.058 4.350 -0.006 0.000 0.302 115 T C -1.620 173.322 174.700 0.403 0.000 1.232 115 T CA -0.512 61.766 62.100 0.296 0.000 1.009 115 T CB 0.715 69.763 68.868 0.301 0.000 1.254 115 T HN 0.442 nan 8.240 nan 0.000 0.504 116 S N 2.349 118.249 115.700 0.334 0.000 2.647 116 S HA 0.704 5.171 4.470 -0.006 0.000 0.300 116 S C -1.048 173.813 174.600 0.436 0.000 1.129 116 S CA -0.733 57.696 58.200 0.381 0.000 1.029 116 S CB 0.469 63.790 63.200 0.202 0.000 1.007 116 S HN 0.525 nan 8.310 nan 0.000 0.484 117 I N 4.541 125.344 120.570 0.389 0.000 2.385 117 I HA 0.474 4.640 4.170 -0.006 0.000 0.294 117 I C -2.162 174.029 176.117 0.123 0.000 0.988 117 I CA -2.245 59.242 61.300 0.311 0.000 1.265 117 I CB 1.400 39.540 38.000 0.234 0.000 1.388 117 I HN 0.470 nan 8.210 nan 0.000 0.480 118 P HA 0.311 nan 4.420 nan 0.000 0.285 118 P C -1.154 176.003 177.300 -0.239 0.000 1.259 118 P CA -0.157 62.468 63.100 -0.792 0.000 0.794 118 P CB 0.728 31.978 31.700 -0.749 0.000 0.940 119 F N -0.843 118.931 119.950 -0.292 0.000 2.675 119 F HA 0.784 5.307 4.527 -0.006 0.000 0.324 119 F C -0.724 175.023 175.800 -0.089 0.000 1.106 119 F CA -1.316 56.614 58.000 -0.115 0.000 0.970 119 F CB 1.027 39.995 39.000 -0.055 0.000 1.385 119 F HN 0.098 nan 8.300 nan 0.000 0.489 120 S N 1.384 117.224 115.700 0.233 0.000 2.356 120 S HA 0.302 4.768 4.470 -0.006 0.000 0.171 120 S C -1.320 173.410 174.600 0.216 0.000 1.399 120 S CA -0.323 57.960 58.200 0.137 0.000 1.225 120 S CB -0.107 63.100 63.200 0.012 0.000 1.271 120 S HN 0.560 nan 8.310 nan 0.000 0.427 121 F N 2.580 122.691 119.950 0.268 0.000 2.543 121 F HA 0.175 4.698 4.527 -0.005 0.000 0.375 121 F C 1.494 177.331 175.800 0.062 0.000 1.075 121 F CA 0.144 58.216 58.000 0.119 0.000 1.225 121 F CB 0.774 39.830 39.000 0.093 0.000 1.099 121 F HN 0.421 nan 8.300 nan 0.000 0.561 122 E N 2.623 122.905 120.200 0.136 0.000 2.051 122 E HA 0.239 4.586 4.350 -0.006 0.000 0.189 122 E C 0.562 177.286 176.600 0.206 0.000 0.979 122 E CA 1.135 57.608 56.400 0.122 0.000 0.803 122 E CB -0.343 29.369 29.700 0.020 0.000 0.761 122 E HN 0.785 nan 8.360 nan 0.000 0.451 123 G N -0.038 108.961 108.800 0.332 0.000 3.101 123 G HA2 -0.086 3.871 3.960 -0.006 0.000 0.672 123 G HA3 -0.086 3.871 3.960 -0.006 0.000 0.672 123 G C -0.733 174.267 174.900 0.168 0.000 1.331 123 G CA -0.779 44.464 45.100 0.239 0.000 0.925 123 G HN 0.064 nan 8.290 nan 0.000 0.596 124 I N 2.572 123.222 120.570 0.134 0.000 2.379 124 I HA 0.215 4.381 4.170 -0.006 0.000 0.290 124 I C 0.994 177.163 176.117 0.087 0.000 1.063 124 I CA -0.439 60.927 61.300 0.110 0.000 1.351 124 I CB 0.843 38.897 38.000 0.090 0.000 1.410 124 I HN 0.319 nan 8.210 nan 0.000 0.505 125 L N 8.212 129.526 121.223 0.152 0.000 2.433 125 L HA 0.173 4.509 4.340 -0.006 0.000 0.275 125 L C -0.618 176.522 176.870 0.451 0.000 1.128 125 L CA -0.161 54.814 54.840 0.225 0.000 0.875 125 L CB -0.283 41.997 42.059 0.367 0.000 1.171 125 L HN 0.541 nan 8.230 nan 0.000 0.463 126 F N 3.000 122.956 119.950 0.009 0.000 2.535 126 F HA -0.137 4.387 4.527 -0.006 0.000 0.386 126 F C -2.128 173.656 175.800 -0.027 0.000 1.115 126 F CA -0.978 57.023 58.000 0.000 0.000 1.261 126 F CB -1.839 37.173 39.000 0.019 0.000 1.785 126 F HN 0.361 nan 8.300 nan 0.000 0.793 127 P HA 0.302 nan 4.420 nan 0.000 0.294 127 P C -0.040 177.204 177.300 -0.093 0.000 1.294 127 P CA -0.537 62.555 63.100 -0.013 0.000 0.827 127 P CB 1.655 33.270 31.700 -0.140 0.000 0.992 128 K N 1.460 121.867 120.400 0.012 0.000 2.126 128 K HA 0.268 4.585 4.320 -0.006 0.000 0.257 128 K C 1.822 178.390 176.600 -0.054 0.000 1.007 128 K CA -0.017 56.239 56.287 -0.051 0.000 0.928 128 K CB 0.850 33.286 32.500 -0.107 0.000 1.013 128 K HN 0.629 nan 8.250 nan 0.000 0.473 129 G N 1.229 110.062 108.800 0.054 0.000 2.606 129 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.221 129 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.221 129 G C 0.394 175.365 174.900 0.120 0.000 1.152 129 G CA 1.249 46.426 45.100 0.128 0.000 0.765 129 G HN 0.685 nan 8.290 nan 0.000 0.595 130 H N -1.323 117.664 119.070 -0.138 0.000 2.587 130 H HA 0.606 5.158 4.556 -0.006 0.000 0.325 130 H C -1.540 173.636 175.328 -0.253 0.000 1.012 130 H CA -1.041 54.943 56.048 -0.107 0.000 1.213 130 H CB 0.635 30.362 29.762 -0.057 0.000 1.431 130 H HN 0.165 nan 8.280 nan 0.000 0.492 131 Y N 3.173 123.237 120.300 -0.395 0.000 2.446 131 Y HA 0.495 5.041 4.550 -0.006 0.000 0.345 131 Y C -0.131 175.592 175.900 -0.295 0.000 0.984 131 Y CA -0.986 56.965 58.100 -0.248 0.000 1.058 131 Y CB 1.850 40.237 38.460 -0.121 0.000 1.220 131 Y HN 0.554 nan 8.280 nan 0.000 0.455 132 R N 1.496 122.033 120.500 0.061 0.000 2.673 132 R HA 0.796 5.132 4.340 -0.006 0.000 0.281 132 R C -2.296 174.093 176.300 0.148 0.000 0.991 132 R CA -0.505 55.646 56.100 0.085 0.000 0.896 132 R CB 1.542 31.891 30.300 0.082 0.000 1.201 132 R HN 0.790 nan 8.270 nan 0.000 0.457 133 C N 5.622 125.032 119.300 0.184 0.000 2.705 133 C HA 0.626 5.083 4.460 -0.006 0.000 0.369 133 C C -1.208 173.937 174.990 0.257 0.000 1.069 133 C CA -0.398 58.739 59.018 0.198 0.000 1.260 133 C CB 0.795 28.610 27.740 0.125 0.000 1.764 133 C HN 0.693 nan 8.230 nan 0.000 0.469 134 V N 3.562 123.624 119.914 0.248 0.000 2.435 134 V HA 0.957 5.073 4.120 -0.006 0.000 0.290 134 V C 0.213 176.481 176.094 0.291 0.000 1.030 134 V CA -0.266 62.179 62.300 0.242 0.000 0.881 134 V CB 1.263 33.184 31.823 0.163 0.000 0.983 134 V HN 1.194 nan 8.190 nan 0.000 0.445 135 A N 3.756 126.718 122.820 0.238 0.000 2.350 135 A HA 0.842 5.159 4.320 -0.006 0.000 0.324 135 A C -0.310 177.464 177.584 0.317 0.000 1.118 135 A CA -0.713 51.445 52.037 0.202 0.000 0.783 135 A CB 1.111 20.056 19.000 -0.091 0.000 1.236 135 A HN 0.945 nan 8.150 nan 0.000 0.457 136 E N 1.323 121.746 120.200 0.372 0.000 2.185 136 E HA 0.503 4.850 4.350 -0.006 0.000 0.261 136 E C -0.454 176.225 176.600 0.131 0.000 0.879 136 E CA -0.686 55.847 56.400 0.222 0.000 0.756 136 E CB 2.013 31.812 29.700 0.164 0.000 1.152 136 E HN 0.809 nan 8.360 nan 0.000 0.416 137 A N 4.675 127.321 122.820 -0.290 0.000 2.454 137 A HA 0.337 4.653 4.320 -0.006 0.000 0.260 137 A C -0.206 176.996 177.584 -0.637 0.000 1.106 137 A CA -0.151 51.338 52.037 -0.913 0.000 0.780 137 A CB 0.100 18.230 19.000 -1.450 0.000 1.044 137 A HN 0.478 nan 8.150 nan 0.000 0.498 138 I N 1.794 121.890 120.570 -0.789 0.000 2.474 138 I HA 0.408 4.574 4.170 -0.006 0.000 0.294 138 I C 0.707 176.506 176.117 -0.530 0.000 1.005 138 I CA -0.708 60.181 61.300 -0.684 0.000 1.113 138 I CB 1.138 38.543 38.000 -0.991 0.000 1.289 138 I HN 0.702 nan 8.210 nan 0.000 0.436 139 A N 4.361 127.036 122.820 -0.241 0.000 2.476 139 A HA 0.445 4.761 4.320 -0.006 0.000 0.275 139 A C 1.433 179.021 177.584 0.008 0.000 1.133 139 A CA 0.343 52.338 52.037 -0.070 0.000 0.797 139 A CB -0.180 18.819 19.000 -0.003 0.000 1.081 139 A HN 1.020 nan 8.150 nan 0.000 0.510 140 G N 2.470 111.349 108.800 0.130 0.000 2.440 140 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.218 140 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.218 140 G C 1.069 175.987 174.900 0.031 0.000 1.154 140 G CA 1.261 46.492 45.100 0.218 0.000 0.767 140 G HN 0.836 nan 8.290 nan 0.000 0.552 141 D N 0.928 121.338 120.400 0.017 0.000 2.088 141 D HA -0.173 4.463 4.640 -0.006 0.000 0.191 141 D C 2.104 178.400 176.300 -0.008 0.000 0.992 141 D CA 1.982 55.953 54.000 -0.048 0.000 0.831 141 D CB -1.292 39.570 40.800 0.103 0.000 0.973 141 D HN 0.427 nan 8.370 nan 0.000 0.447 142 T N -2.456 112.116 114.554 0.030 0.000 3.251 142 T HA 0.165 4.511 4.350 -0.006 0.000 0.259 142 T C 0.245 174.961 174.700 0.027 0.000 0.998 142 T CA -0.380 61.735 62.100 0.026 0.000 0.905 142 T CB 0.034 68.921 68.868 0.032 0.000 1.067 142 T HN 0.025 nan 8.240 nan 0.000 0.569 143 E N 0.252 120.473 120.200 0.036 0.000 2.960 143 E HA -0.209 4.138 4.350 -0.006 0.000 0.268 143 E C -0.176 176.434 176.600 0.017 0.000 1.104 143 E CA 1.029 57.457 56.400 0.046 0.000 0.773 143 E CB -1.455 28.277 29.700 0.053 0.000 1.383 143 E HN 0.807 nan 8.360 nan 0.000 0.451 144 E N 0.903 121.105 120.200 0.005 0.000 2.249 144 E HA 0.138 4.484 4.350 -0.006 0.000 0.280 144 E C 0.277 176.865 176.600 -0.021 0.000 1.016 144 E CA -0.662 55.744 56.400 0.010 0.000 0.830 144 E CB 0.837 30.558 29.700 0.036 0.000 1.081 144 E HN -0.057 nan 8.360 nan 0.000 0.395 145 K N 2.666 123.060 120.400 -0.010 0.000 2.469 145 K HA -0.024 4.293 4.320 -0.006 0.000 0.274 145 K C 0.482 177.086 176.600 0.006 0.000 0.983 145 K CA 0.326 56.588 56.287 -0.043 0.000 0.974 145 K CB 0.849 33.318 32.500 -0.052 0.000 0.913 145 K HN 0.561 nan 8.250 nan 0.000 0.493 146 L N 1.284 122.471 121.223 -0.059 0.000 2.641 146 L HA 0.267 4.604 4.340 -0.006 0.000 0.207 146 L C -0.193 176.798 176.870 0.201 0.000 1.049 146 L CA 0.114 54.976 54.840 0.036 0.000 0.866 146 L CB 0.610 42.572 42.059 -0.161 0.000 1.264 146 L HN 0.751 nan 8.230 nan 0.000 0.483 147 F N -2.908 117.092 119.950 0.084 0.000 2.741 147 F HA 0.509 5.034 4.527 -0.004 0.000 0.311 147 F C -1.193 174.630 175.800 0.039 0.000 1.149 147 F CA -1.491 56.536 58.000 0.046 0.000 0.930 147 F CB 1.079 40.153 39.000 0.123 0.000 1.312 147 F HN -0.298 nan 8.300 nan 0.000 0.450 148 c N 3.256 122.104 118.600 0.414 0.000 2.408 148 c HA 0.859 5.425 4.570 -0.006 0.000 0.321 148 c C -1.062 173.231 174.090 0.338 0.000 1.245 148 c CA -0.599 55.923 56.329 0.321 0.000 1.523 148 c CB 0.822 43.408 42.510 0.126 0.000 2.178 148 c HN 0.822 nan 8.230 nan 0.000 0.488 149 L N 5.414 126.803 121.223 0.275 0.000 2.410 149 L HA 0.473 4.810 4.340 -0.006 0.000 0.270 149 L C -0.751 176.121 176.870 0.004 0.000 0.983 149 L CA -0.350 54.534 54.840 0.073 0.000 0.822 149 L CB 1.806 43.829 42.059 -0.061 0.000 1.285 149 L HN 0.655 nan 8.230 nan 0.000 0.409 150 N N 3.072 121.718 118.700 -0.089 0.000 2.476 150 N HA 0.469 5.206 4.740 -0.006 0.000 0.257 150 N C -1.476 173.961 175.510 -0.122 0.000 0.970 150 N CA -0.136 52.898 53.050 -0.026 0.000 0.938 150 N CB 0.699 39.204 38.487 0.030 0.000 1.144 150 N HN 0.246 nan 8.380 nan 0.000 0.500 151 F N 0.703 120.718 119.950 0.108 0.000 2.507 151 F HA 0.516 5.039 4.527 -0.006 0.000 0.327 151 F C 0.443 176.285 175.800 0.070 0.000 1.068 151 F CA -0.432 57.628 58.000 0.100 0.000 0.965 151 F CB 2.213 41.225 39.000 0.021 0.000 1.192 151 F HN 0.174 nan 8.300 nan 0.000 0.476 152 T N 3.115 117.856 114.554 0.311 0.000 2.937 152 T HA 0.563 4.909 4.350 -0.006 0.000 0.297 152 T C -0.936 173.840 174.700 0.128 0.000 0.991 152 T CA -0.388 61.803 62.100 0.152 0.000 0.990 152 T CB 1.132 70.078 68.868 0.129 0.000 0.991 152 T HN 0.165 nan 8.240 nan 0.000 0.440 153 I N 3.641 124.254 120.570 0.072 0.000 2.390 153 I HA 0.466 4.632 4.170 -0.006 0.000 0.283 153 I C -0.419 175.790 176.117 0.154 0.000 1.016 153 I CA -0.393 60.949 61.300 0.070 0.000 1.151 153 I CB 0.935 38.893 38.000 -0.070 0.000 1.293 153 I HN 0.598 nan 8.210 nan 0.000 0.458 154 I N 5.074 125.721 120.570 0.129 0.000 2.493 154 I HA 0.331 4.498 4.170 -0.006 0.000 0.298 154 I C 0.289 176.523 176.117 0.196 0.000 0.998 154 I CA -0.865 60.536 61.300 0.169 0.000 1.137 154 I CB 1.387 39.464 38.000 0.128 0.000 1.310 154 I HN 0.501 nan 8.210 nan 0.000 0.445 155 H N 0.000 119.130 119.070 0.099 0.000 2.539 155 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 155 H CA 0.000 56.092 56.048 0.074 0.000 1.023 155 H CB 0.000 29.819 29.762 0.094 0.000 1.292 155 H HN 0.000 nan 8.280 nan 0.000 0.496