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 1f0o_1_B DATA FIRST_RESID 4 DATA SEQUENCE PDLNKLLELW PHIQEYQDLA LKHGINDIFQ DNGGKLLQVL LITGLTVLPX DATA SEQUENCE XEGNDAVDNA GQEYELKSIN IDLTKGFSTH HHMNPVIIAK YRQVPWIFAI DATA SEQUENCE YRGIAIEAIY RLEPKDLEFY YDKWERKWYS DGHKDINNPK IPVKYVMEHG DATA SEQUENCE TKIY 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.302 177.300 0.004 0.000 1.155 4 P CA 0.000 63.100 63.100 0.000 0.000 0.800 4 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 5 D N -0.335 120.068 120.400 0.004 0.000 2.348 5 D HA 0.043 4.665 4.640 -0.030 0.000 0.211 5 D C 1.704 178.011 176.300 0.012 0.000 0.998 5 D CA 0.170 54.176 54.000 0.009 0.000 0.873 5 D CB 0.293 41.097 40.800 0.008 0.000 0.925 5 D HN 0.027 nan 8.370 nan 0.000 0.524 6 L N 1.221 122.445 121.223 0.002 0.000 2.127 6 L HA -0.153 4.169 4.340 -0.030 0.000 0.211 6 L C 1.467 178.340 176.870 0.006 0.000 1.089 6 L CA 1.620 56.456 54.840 -0.006 0.000 0.757 6 L CB -0.714 41.334 42.059 -0.019 0.000 0.899 6 L HN -0.117 nan 8.230 nan 0.000 0.434 7 N N -0.449 118.259 118.700 0.012 0.000 2.058 7 N HA -0.219 4.502 4.740 -0.030 0.000 0.191 7 N C 1.795 177.331 175.510 0.044 0.000 1.037 7 N CA 1.390 54.454 53.050 0.023 0.000 0.848 7 N CB -0.203 38.296 38.487 0.020 0.000 1.021 7 N HN 0.169 nan 8.380 nan 0.000 0.422 8 K N 1.128 121.553 120.400 0.043 0.000 2.063 8 K HA -0.058 4.244 4.320 -0.030 0.000 0.208 8 K C 1.846 178.501 176.600 0.092 0.000 1.048 8 K CA 0.922 57.243 56.287 0.057 0.000 0.928 8 K CB -0.591 31.934 32.500 0.042 0.000 0.713 8 K HN 0.261 nan 8.250 nan 0.000 0.442 9 L N 0.042 121.320 121.223 0.092 0.000 2.046 9 L HA -0.108 4.214 4.340 -0.030 0.000 0.208 9 L C 1.970 178.966 176.870 0.211 0.000 1.077 9 L CA 1.354 56.286 54.840 0.153 0.000 0.747 9 L CB -0.175 41.944 42.059 0.099 0.000 0.896 9 L HN 0.218 nan 8.230 nan 0.000 0.432 10 L N 0.001 121.296 121.223 0.120 0.000 2.141 10 L HA -0.159 4.163 4.340 -0.030 0.000 0.209 10 L C 3.113 180.097 176.870 0.190 0.000 1.094 10 L CA 1.402 56.316 54.840 0.123 0.000 0.763 10 L CB -1.101 40.982 42.059 0.040 0.000 0.908 10 L HN 0.474 nan 8.230 nan 0.000 0.437 11 E N 0.576 120.870 120.200 0.158 0.000 2.072 11 E HA -0.147 4.185 4.350 -0.030 0.000 0.190 11 E C 2.043 178.781 176.600 0.229 0.000 0.982 11 E CA 1.094 57.590 56.400 0.160 0.000 0.803 11 E CB -0.745 29.021 29.700 0.109 0.000 0.755 11 E HN 0.491 nan 8.360 nan 0.000 0.453 12 L N -1.080 120.279 121.223 0.226 0.000 2.201 12 L HA -0.064 4.257 4.340 -0.030 0.000 0.212 12 L C 2.647 179.712 176.870 0.326 0.000 1.105 12 L CA 0.788 55.769 54.840 0.236 0.000 0.775 12 L CB -0.226 41.931 42.059 0.163 0.000 0.913 12 L HN 0.581 nan 8.230 nan 0.000 0.440 13 W N 2.140 123.528 121.300 0.147 0.000 2.318 13 W HA -0.196 4.446 4.660 -0.030 0.000 0.313 13 W C -0.520 176.063 176.519 0.106 0.000 1.221 13 W CA 1.898 59.320 57.345 0.128 0.000 1.266 13 W CB -1.322 28.191 29.460 0.088 0.000 1.150 13 W HN 0.152 nan 8.180 nan 0.000 0.496 14 P HA -0.206 nan 4.420 nan 0.000 0.216 14 P C 0.822 177.977 177.300 -0.241 0.000 1.154 14 P CA 2.446 65.493 63.100 -0.088 0.000 0.865 14 P CB -0.375 31.227 31.700 -0.164 0.000 0.789 15 H N -1.107 117.918 119.070 -0.075 0.000 2.326 15 H HA -0.051 4.486 4.556 -0.031 0.000 0.301 15 H C 1.972 177.208 175.328 -0.153 0.000 1.081 15 H CA 0.950 56.947 56.048 -0.085 0.000 1.334 15 H CB -1.075 28.652 29.762 -0.057 0.000 1.385 15 H HN 0.004 nan 8.280 nan 0.000 0.504 16 I N 0.844 121.340 120.570 -0.123 0.000 2.194 16 I HA -0.283 3.869 4.170 -0.030 0.000 0.246 16 I C 2.306 178.187 176.117 -0.393 0.000 1.093 16 I CA 1.459 62.583 61.300 -0.294 0.000 1.355 16 I CB -1.045 36.614 38.000 -0.569 0.000 1.046 16 I HN 0.306 nan 8.210 nan 0.000 0.413 17 Q N 1.145 120.622 119.800 -0.537 0.000 2.170 17 Q HA -0.178 4.144 4.340 -0.030 0.000 0.203 17 Q C 2.077 177.978 176.000 -0.166 0.000 0.976 17 Q CA 1.548 57.137 55.803 -0.355 0.000 0.858 17 Q CB -0.098 28.483 28.738 -0.263 0.000 0.907 17 Q HN 0.515 nan 8.270 nan 0.000 0.433 18 E N -1.308 118.824 120.200 -0.114 0.000 2.072 18 E HA -0.198 4.134 4.350 -0.030 0.000 0.191 18 E C 1.585 178.186 176.600 0.001 0.000 0.985 18 E CA 1.005 57.378 56.400 -0.045 0.000 0.801 18 E CB -0.256 29.432 29.700 -0.021 0.000 0.750 18 E HN 0.394 nan 8.360 nan 0.000 0.452 19 Y N 1.916 122.135 120.300 -0.135 0.000 2.207 19 Y HA -0.284 4.247 4.550 -0.031 0.000 0.287 19 Y C 2.424 178.228 175.900 -0.160 0.000 1.156 19 Y CA 1.958 59.977 58.100 -0.135 0.000 1.182 19 Y CB -0.250 38.119 38.460 -0.152 0.000 0.979 19 Y HN 0.016 nan 8.280 nan 0.000 0.521 20 Q N 0.394 120.056 119.800 -0.229 0.000 2.119 20 Q HA -0.146 4.176 4.340 -0.030 0.000 0.201 20 Q C 1.587 177.470 176.000 -0.195 0.000 0.972 20 Q CA 2.223 57.855 55.803 -0.285 0.000 0.847 20 Q CB -0.435 28.153 28.738 -0.251 0.000 0.903 20 Q HN 0.407 nan 8.270 nan 0.000 0.433 21 D N -0.146 120.176 120.400 -0.130 0.000 2.097 21 D HA -0.131 4.490 4.640 -0.030 0.000 0.197 21 D C 1.800 178.055 176.300 -0.075 0.000 0.984 21 D CA 1.020 54.971 54.000 -0.081 0.000 0.826 21 D CB -0.317 40.452 40.800 -0.052 0.000 0.973 21 D HN 0.292 nan 8.370 nan 0.000 0.460 22 L N 0.882 122.055 121.223 -0.083 0.000 2.079 22 L HA -0.109 4.213 4.340 -0.030 0.000 0.210 22 L C 2.068 178.909 176.870 -0.049 0.000 1.081 22 L CA 1.714 56.530 54.840 -0.039 0.000 0.752 22 L CB -0.679 41.351 42.059 -0.048 0.000 0.896 22 L HN -0.024 nan 8.230 nan 0.000 0.433 23 A N -0.642 122.041 122.820 -0.228 0.000 1.873 23 A HA -0.143 4.159 4.320 -0.030 0.000 0.215 23 A C 2.251 179.785 177.584 -0.083 0.000 1.186 23 A CA 1.773 53.682 52.037 -0.213 0.000 0.616 23 A CB -0.865 17.921 19.000 -0.357 0.000 0.823 23 A HN 0.469 nan 8.150 nan 0.000 0.442 24 L N -0.355 120.810 121.223 -0.097 0.000 1.990 24 L HA -0.291 4.030 4.340 -0.030 0.000 0.213 24 L C 2.664 179.498 176.870 -0.059 0.000 1.072 24 L CA 2.207 57.005 54.840 -0.069 0.000 0.755 24 L CB -0.509 41.510 42.059 -0.066 0.000 0.889 24 L HN 0.512 nan 8.230 nan 0.000 0.432 25 K N -0.575 119.792 120.400 -0.056 0.000 2.089 25 K HA -0.223 4.079 4.320 -0.030 0.000 0.210 25 K C 1.519 177.970 176.600 -0.249 0.000 1.048 25 K CA 1.525 57.737 56.287 -0.124 0.000 0.926 25 K CB -0.107 32.342 32.500 -0.085 0.000 0.714 25 K HN 0.482 nan 8.250 nan 0.000 0.448 26 H N -1.269 117.753 119.070 -0.080 0.000 2.537 26 H HA 0.121 4.658 4.556 -0.032 0.000 0.295 26 H C 0.716 176.005 175.328 -0.065 0.000 1.054 26 H CA 0.546 56.553 56.048 -0.069 0.000 1.156 26 H CB 0.669 30.384 29.762 -0.078 0.000 1.468 26 H HN 0.598 nan 8.280 nan 0.000 0.551 27 G N 1.514 110.303 108.800 -0.019 0.000 2.143 27 G HA2 -0.265 3.677 3.960 -0.030 0.000 0.249 27 G HA3 -0.265 3.677 3.960 -0.030 0.000 0.249 27 G C 0.197 175.083 174.900 -0.024 0.000 0.981 27 G CA -0.096 44.990 45.100 -0.023 0.000 0.665 27 G HN 0.388 nan 8.290 nan 0.000 0.528 28 I N 1.148 121.697 120.570 -0.035 0.000 2.328 28 I HA 0.210 4.361 4.170 -0.030 0.000 0.287 28 I C 1.169 177.242 176.117 -0.074 0.000 1.012 28 I CA -0.972 60.293 61.300 -0.058 0.000 1.195 28 I CB 1.110 39.058 38.000 -0.088 0.000 1.350 28 I HN -0.071 nan 8.210 nan 0.000 0.464 29 N N 3.472 122.139 118.700 -0.055 0.000 2.104 29 N HA -0.137 4.585 4.740 -0.030 0.000 0.190 29 N C 0.161 175.634 175.510 -0.062 0.000 1.024 29 N CA 1.417 54.438 53.050 -0.049 0.000 0.853 29 N CB 0.005 38.476 38.487 -0.027 0.000 1.008 29 N HN 0.625 nan 8.380 nan 0.000 0.424 30 D N -1.107 119.249 120.400 -0.073 0.000 2.970 30 D HA 0.161 4.783 4.640 -0.030 0.000 0.230 30 D C 0.982 177.196 176.300 -0.143 0.000 1.276 30 D CA -0.497 53.447 54.000 -0.093 0.000 0.910 30 D CB 1.303 42.098 40.800 -0.009 0.000 1.590 30 D HN 0.028 nan 8.370 nan 0.000 0.551 31 I N -0.242 120.148 120.570 -0.300 0.000 2.830 31 I HA 0.078 4.230 4.170 -0.030 0.000 0.263 31 I C 0.436 176.429 176.117 -0.207 0.000 1.230 31 I CA 0.554 61.649 61.300 -0.342 0.000 1.480 31 I CB -0.278 37.397 38.000 -0.541 0.000 1.095 31 I HN 0.130 nan 8.210 nan 0.000 0.455 32 F N 1.058 121.018 119.950 0.017 0.000 2.727 32 F HA 0.355 4.864 4.527 -0.030 0.000 0.302 32 F C 0.904 176.715 175.800 0.018 0.000 1.097 32 F CA -0.489 57.529 58.000 0.029 0.000 1.330 32 F CB -0.449 38.585 39.000 0.057 0.000 1.084 32 F HN 0.160 nan 8.300 nan 0.000 0.578 33 Q N 0.310 120.197 119.800 0.145 0.000 2.337 33 Q HA 0.338 4.660 4.340 -0.030 0.000 0.266 33 Q C -0.166 175.862 176.000 0.046 0.000 1.023 33 Q CA -0.294 55.562 55.803 0.088 0.000 0.829 33 Q CB 0.955 29.730 28.738 0.062 0.000 1.306 33 Q HN 0.139 nan 8.270 nan 0.000 0.449 34 D N 3.381 123.805 120.400 0.038 0.000 2.860 34 D HA -0.292 4.329 4.640 -0.030 0.000 0.229 34 D C -0.788 175.519 176.300 0.012 0.000 1.169 34 D CA 1.494 55.506 54.000 0.020 0.000 0.737 34 D CB -1.246 39.560 40.800 0.010 0.000 1.080 34 D HN 0.950 nan 8.370 nan 0.000 0.424 35 N N -2.871 115.841 118.700 0.020 0.000 2.776 35 N HA -0.212 4.510 4.740 -0.030 0.000 0.250 35 N C 1.370 176.874 175.510 -0.010 0.000 1.112 35 N CA 0.368 53.417 53.050 -0.001 0.000 0.733 35 N CB -1.234 37.236 38.487 -0.028 0.000 1.097 35 N HN 0.516 nan 8.380 nan 0.000 0.558 36 G N 0.924 109.716 108.800 -0.012 0.000 2.529 36 G HA2 -0.262 3.679 3.960 -0.030 0.000 0.219 36 G HA3 -0.262 3.679 3.960 -0.030 0.000 0.219 36 G C 1.510 176.369 174.900 -0.068 0.000 1.177 36 G CA 1.539 46.607 45.100 -0.054 0.000 0.773 36 G HN 0.492 nan 8.290 nan 0.000 0.573 37 G N 0.276 109.052 108.800 -0.039 0.000 2.485 37 G HA2 -0.201 3.741 3.960 -0.030 0.000 0.221 37 G HA3 -0.201 3.741 3.960 -0.030 0.000 0.221 37 G C 1.838 176.812 174.900 0.124 0.000 1.115 37 G CA 1.318 46.459 45.100 0.070 0.000 0.751 37 G HN 0.522 nan 8.290 nan 0.000 0.567 38 K N -0.881 119.539 120.400 0.033 0.000 2.166 38 K HA 0.217 4.519 4.320 -0.030 0.000 0.201 38 K C 2.256 178.915 176.600 0.098 0.000 1.052 38 K CA 0.145 56.451 56.287 0.031 0.000 0.969 38 K CB -0.136 32.212 32.500 -0.253 0.000 0.761 38 K HN 0.233 nan 8.250 nan 0.000 0.459 39 L N 1.614 122.857 121.223 0.032 0.000 2.042 39 L HA -0.153 4.169 4.340 -0.030 0.000 0.210 39 L C 2.011 178.883 176.870 0.002 0.000 1.076 39 L CA 1.368 56.222 54.840 0.024 0.000 0.749 39 L CB -0.444 41.610 42.059 -0.008 0.000 0.893 39 L HN 0.086 nan 8.230 nan 0.000 0.432 40 L N -0.490 120.714 121.223 -0.032 0.000 2.042 40 L HA -0.257 4.065 4.340 -0.030 0.000 0.210 40 L C 2.559 179.402 176.870 -0.045 0.000 1.076 40 L CA 2.056 56.844 54.840 -0.087 0.000 0.749 40 L CB -0.764 41.176 42.059 -0.198 0.000 0.893 40 L HN 0.526 nan 8.230 nan 0.000 0.432 41 Q N -1.317 118.513 119.800 0.050 0.000 2.050 41 Q HA -0.191 4.131 4.340 -0.030 0.000 0.202 41 Q C 2.150 178.125 176.000 -0.042 0.000 0.980 41 Q CA 2.345 58.174 55.803 0.043 0.000 0.840 41 Q CB -0.097 28.724 28.738 0.138 0.000 0.898 41 Q HN 0.460 nan 8.270 nan 0.000 0.424 42 V N 0.746 120.654 119.914 -0.009 0.000 2.343 42 V HA -0.273 3.829 4.120 -0.030 0.000 0.247 42 V C 2.236 178.281 176.094 -0.083 0.000 1.051 42 V CA 1.456 63.721 62.300 -0.059 0.000 1.036 42 V CB -0.456 31.371 31.823 0.006 0.000 0.654 42 V HN 0.405 nan 8.190 nan 0.000 0.451 43 L N -0.768 120.415 121.223 -0.066 0.000 1.994 43 L HA -0.197 4.124 4.340 -0.030 0.000 0.208 43 L C 2.407 179.224 176.870 -0.088 0.000 1.071 43 L CA 1.662 56.462 54.840 -0.067 0.000 0.745 43 L CB -0.551 41.476 42.059 -0.052 0.000 0.892 43 L HN 0.303 nan 8.230 nan 0.000 0.431 44 L N -0.655 120.491 121.223 -0.129 0.000 2.131 44 L HA -0.218 4.104 4.340 -0.030 0.000 0.210 44 L C 2.425 179.231 176.870 -0.107 0.000 1.092 44 L CA 1.238 55.995 54.840 -0.138 0.000 0.759 44 L CB -0.357 41.600 42.059 -0.170 0.000 0.903 44 L HN 0.265 nan 8.230 nan 0.000 0.435 45 I N -0.197 120.291 120.570 -0.135 0.000 2.206 45 I HA -0.227 3.925 4.170 -0.030 0.000 0.239 45 I C 2.761 178.812 176.117 -0.109 0.000 1.078 45 I CA 1.809 63.012 61.300 -0.163 0.000 1.367 45 I CB -0.506 37.291 38.000 -0.340 0.000 1.078 45 I HN 0.346 nan 8.210 nan 0.000 0.413 46 T N -1.288 113.198 114.554 -0.113 0.000 2.915 46 T HA -0.016 4.316 4.350 -0.030 0.000 0.269 46 T C 1.628 176.289 174.700 -0.064 0.000 1.071 46 T CA 0.923 62.970 62.100 -0.087 0.000 1.132 46 T CB -0.321 68.478 68.868 -0.115 0.000 0.878 46 T HN 0.629 nan 8.240 nan 0.000 0.479 47 G N 0.930 109.697 108.800 -0.055 0.000 2.136 47 G HA2 -0.198 3.744 3.960 -0.030 0.000 0.242 47 G HA3 -0.198 3.744 3.960 -0.030 0.000 0.242 47 G C -0.048 174.842 174.900 -0.017 0.000 0.989 47 G CA 0.217 45.302 45.100 -0.026 0.000 0.682 47 G HN 0.650 nan 8.290 nan 0.000 0.522 48 L N 0.054 121.254 121.223 -0.038 0.000 2.468 48 L HA 0.642 4.964 4.340 -0.030 0.000 0.254 48 L C 0.810 177.688 176.870 0.014 0.000 1.171 48 L CA -0.226 54.600 54.840 -0.024 0.000 0.809 48 L CB 1.076 43.092 42.059 -0.072 0.000 1.155 48 L HN 0.125 nan 8.230 nan 0.000 0.473 49 T N 0.632 115.205 114.554 0.032 0.000 2.824 49 T HA 0.404 4.736 4.350 -0.030 0.000 0.282 49 T C -0.285 174.436 174.700 0.036 0.000 0.993 49 T CA -0.563 61.561 62.100 0.041 0.000 0.967 49 T CB 1.709 70.600 68.868 0.038 0.000 0.960 49 T HN 0.384 nan 8.240 nan 0.000 0.441 50 V N 2.483 122.414 119.914 0.029 0.000 3.432 50 V HA 0.504 4.606 4.120 -0.030 0.000 0.304 50 V C -0.153 175.950 176.094 0.015 0.000 1.107 50 V CA -0.480 61.831 62.300 0.017 0.000 1.153 50 V CB -0.022 31.806 31.823 0.008 0.000 1.072 50 V HN 0.723 nan 8.190 nan 0.000 0.485 51 L N 2.055 123.284 121.223 0.009 0.000 2.365 51 L HA 0.574 4.895 4.340 -0.030 0.000 0.273 51 L C -1.849 175.019 176.870 -0.003 0.000 1.000 51 L CA -1.722 53.121 54.840 0.005 0.000 0.819 51 L CB 1.700 43.763 42.059 0.008 0.000 1.284 51 L HN 0.620 nan 8.230 nan 0.000 0.418 56 G N 0.959 109.757 108.800 -0.004 0.000 2.800 56 G HA2 -0.075 3.867 3.960 -0.030 0.000 0.190 56 G HA3 -0.075 3.867 3.960 -0.030 0.000 0.190 56 G C 0.747 175.647 174.900 -0.000 0.000 1.468 56 G CA 0.566 45.666 45.100 -0.001 0.000 0.840 56 G HN 0.504 nan 8.290 nan 0.000 0.588 57 N N 1.488 120.183 118.700 -0.009 0.000 2.441 57 N HA 0.035 4.757 4.740 -0.030 0.000 0.251 57 N C 0.246 175.744 175.510 -0.019 0.000 1.242 57 N CA 0.288 53.324 53.050 -0.022 0.000 0.898 57 N CB 1.219 39.693 38.487 -0.021 0.000 1.100 57 N HN 0.363 nan 8.380 nan 0.000 0.443 58 D N -0.068 120.316 120.400 -0.026 0.000 2.394 58 D HA 0.150 4.772 4.640 -0.030 0.000 0.226 58 D C 0.401 176.711 176.300 0.016 0.000 0.990 58 D CA 0.547 54.538 54.000 -0.015 0.000 0.902 58 D CB 0.461 41.235 40.800 -0.043 0.000 1.038 58 D HN 0.538 nan 8.370 nan 0.000 0.499 59 A N 0.160 123.017 122.820 0.061 0.000 2.530 59 A HA 0.691 4.992 4.320 -0.030 0.000 0.288 59 A C -1.416 176.284 177.584 0.194 0.000 1.172 59 A CA -0.625 51.471 52.037 0.098 0.000 0.733 59 A CB 2.344 21.384 19.000 0.067 0.000 1.320 59 A HN -0.043 nan 8.150 nan 0.000 0.419 60 V N 0.617 120.644 119.914 0.189 0.000 3.048 60 V HA 0.582 4.684 4.120 -0.030 0.000 0.303 60 V C -1.844 174.376 176.094 0.211 0.000 1.214 60 V CA -0.412 62.028 62.300 0.232 0.000 0.984 60 V CB 2.279 34.164 31.823 0.103 0.000 1.054 60 V HN 1.253 nan 8.190 nan 0.000 0.430 61 D N 3.114 123.684 120.400 0.283 0.000 2.437 61 D HA 0.322 4.943 4.640 -0.030 0.000 0.259 61 D C 1.024 177.388 176.300 0.108 0.000 1.118 61 D CA 0.255 54.360 54.000 0.174 0.000 1.017 61 D CB 0.735 41.669 40.800 0.223 0.000 1.120 61 D HN 0.620 nan 8.370 nan 0.000 0.541 62 N N -0.409 118.335 118.700 0.073 0.000 2.205 62 N HA -0.145 4.577 4.740 -0.030 0.000 0.186 62 N C 1.842 177.382 175.510 0.051 0.000 1.015 62 N CA 2.028 55.109 53.050 0.051 0.000 0.862 62 N CB -0.837 37.673 38.487 0.038 0.000 0.986 62 N HN 0.637 nan 8.380 nan 0.000 0.429 63 A N -1.262 121.597 122.820 0.065 0.000 2.119 63 A HA 0.441 4.742 4.320 -0.030 0.000 0.217 63 A C 2.267 179.878 177.584 0.045 0.000 1.153 63 A CA 1.556 53.625 52.037 0.054 0.000 0.692 63 A CB -0.576 18.462 19.000 0.065 0.000 0.799 63 A HN 1.759 nan 8.150 nan 0.000 0.458 64 G N -1.729 107.104 108.800 0.055 0.000 2.176 64 G HA2 -0.228 3.713 3.960 -0.030 0.000 0.232 64 G HA3 -0.228 3.713 3.960 -0.030 0.000 0.232 64 G C 0.181 175.091 174.900 0.016 0.000 0.986 64 G CA 0.376 45.497 45.100 0.035 0.000 0.643 64 G HN 0.808 nan 8.290 nan 0.000 0.522 65 Q N 1.471 121.287 119.800 0.026 0.000 2.297 65 Q HA 0.546 4.868 4.340 -0.030 0.000 0.267 65 Q C 0.303 176.173 176.000 -0.217 0.000 1.006 65 Q CA 0.271 56.016 55.803 -0.096 0.000 0.896 65 Q CB 0.312 28.999 28.738 -0.084 0.000 1.186 65 Q HN 0.547 nan 8.270 nan 0.000 0.392 66 E N 2.863 122.879 120.200 -0.307 0.000 2.277 66 E HA 0.329 4.661 4.350 -0.030 0.000 0.274 66 E C -1.053 175.204 176.600 -0.573 0.000 1.022 66 E CA -0.420 55.824 56.400 -0.259 0.000 0.853 66 E CB 0.832 30.463 29.700 -0.114 0.000 1.086 66 E HN 0.550 nan 8.360 nan 0.000 0.397 67 Y N 0.237 120.526 120.300 -0.017 0.000 2.576 67 Y HA 0.308 4.900 4.550 0.070 0.000 0.346 67 Y C -0.244 175.561 175.900 -0.158 0.000 1.018 67 Y CA -1.129 56.941 58.100 -0.051 0.000 1.050 67 Y CB 1.641 40.079 38.460 -0.038 0.000 1.280 67 Y HN 0.374 nan 8.280 nan 0.000 0.474 68 E N 1.466 121.563 120.200 -0.172 0.000 2.151 68 E HA 0.545 4.877 4.350 -0.030 0.000 0.275 68 E C -2.032 174.259 176.600 -0.515 0.000 0.936 68 E CA -0.486 55.579 56.400 -0.558 0.000 0.777 68 E CB 0.889 29.751 29.700 -1.396 0.000 1.108 68 E HN 0.493 nan 8.360 nan 0.000 0.401 69 L N 4.073 125.076 121.223 -0.366 0.000 2.329 69 L HA 0.566 4.888 4.340 -0.030 0.000 0.279 69 L C -0.396 176.316 176.870 -0.263 0.000 1.014 69 L CA -0.593 54.093 54.840 -0.257 0.000 0.814 69 L CB 1.607 43.601 42.059 -0.109 0.000 1.257 69 L HN 0.436 nan 8.230 nan 0.000 0.424 70 K N 0.661 120.929 120.400 -0.221 0.000 2.435 70 K HA 0.831 5.133 4.320 -0.030 0.000 0.251 70 K C -1.084 175.670 176.600 0.257 0.000 0.954 70 K CA -0.502 55.764 56.287 -0.036 0.000 0.820 70 K CB 2.189 34.592 32.500 -0.162 0.000 1.292 70 K HN 0.520 nan 8.250 nan 0.000 0.436 71 S N 1.836 117.772 115.700 0.394 0.000 2.627 71 S HA 0.836 5.288 4.470 -0.030 0.000 0.283 71 S C -1.483 173.334 174.600 0.362 0.000 1.127 71 S CA -0.693 57.778 58.200 0.453 0.000 0.863 71 S CB 0.716 64.053 63.200 0.229 0.000 1.121 71 S HN 0.551 nan 8.310 nan 0.000 0.479 72 I N 2.309 123.034 120.570 0.257 0.000 2.785 72 I HA 0.396 4.547 4.170 -0.030 0.000 0.293 72 I C -1.896 174.261 176.117 0.068 0.000 1.446 72 I CA -0.501 60.786 61.300 -0.022 0.000 1.028 72 I CB 2.067 39.742 38.000 -0.541 0.000 1.349 72 I HN 0.705 nan 8.210 nan 0.000 0.438 73 N N 7.236 125.936 118.700 -0.000 0.000 2.609 73 N HA 0.327 5.049 4.740 -0.030 0.000 0.234 73 N C 0.664 176.174 175.510 0.000 0.000 1.001 73 N CA -0.585 52.488 53.050 0.039 0.000 0.926 73 N CB 0.723 39.214 38.487 0.006 0.000 1.130 73 N HN 0.655 nan 8.380 nan 0.000 0.510 74 I N -1.114 119.465 120.570 0.015 0.000 3.241 74 I HA 0.037 4.188 4.170 -0.030 0.000 0.280 74 I C 0.332 176.451 176.117 0.004 0.000 1.320 74 I CA 0.536 61.829 61.300 -0.012 0.000 1.413 74 I CB 0.052 38.054 38.000 0.004 0.000 1.060 74 I HN 0.092 nan 8.210 nan 0.000 0.500 75 D N 1.405 121.815 120.400 0.016 0.000 2.194 75 D HA 0.057 4.679 4.640 -0.030 0.000 0.204 75 D C 2.125 178.426 176.300 0.002 0.000 0.964 75 D CA 1.165 55.174 54.000 0.015 0.000 0.846 75 D CB 0.231 41.045 40.800 0.023 0.000 0.962 75 D HN 0.432 nan 8.370 nan 0.000 0.490 76 L N -1.534 119.685 121.223 -0.006 0.000 2.349 76 L HA 0.193 4.515 4.340 -0.030 0.000 0.200 76 L C 1.178 178.034 176.870 -0.022 0.000 1.064 76 L CA 0.354 55.186 54.840 -0.013 0.000 0.821 76 L CB 0.254 42.304 42.059 -0.015 0.000 1.027 76 L HN -0.116 nan 8.230 nan 0.000 0.476 77 T N -1.060 113.471 114.554 -0.038 0.000 2.887 77 T HA 0.596 4.928 4.350 -0.030 0.000 0.292 77 T C -0.177 174.479 174.700 -0.074 0.000 1.087 77 T CA 0.121 62.191 62.100 -0.050 0.000 1.009 77 T CB 2.086 70.919 68.868 -0.058 0.000 1.203 77 T HN -0.010 nan 8.240 nan 0.000 0.518 78 K N 0.268 120.629 120.400 -0.065 0.000 2.506 78 K HA 0.604 4.906 4.320 -0.030 0.000 0.204 78 K C 0.395 176.951 176.600 -0.073 0.000 1.045 78 K CA 0.072 56.315 56.287 -0.073 0.000 1.074 78 K CB 0.509 32.994 32.500 -0.025 0.000 0.842 78 K HN 0.989 nan 8.250 nan 0.000 0.514 79 G N 0.032 108.781 108.800 -0.085 0.000 2.643 79 G HA2 0.593 4.534 3.960 -0.030 0.000 0.305 79 G HA3 0.593 4.534 3.960 -0.030 0.000 0.305 79 G C -1.011 173.875 174.900 -0.022 0.000 1.387 79 G CA -0.557 44.532 45.100 -0.018 0.000 0.982 79 G HN 0.156 nan 8.290 nan 0.000 0.501 80 F N 1.700 121.698 119.950 0.081 0.000 2.456 80 F HA 0.309 4.824 4.527 -0.020 0.000 0.358 80 F C 1.345 177.218 175.800 0.121 0.000 1.095 80 F CA 0.234 58.331 58.000 0.161 0.000 1.216 80 F CB 1.397 40.599 39.000 0.336 0.000 1.125 80 F HN 0.249 nan 8.300 nan 0.000 0.549 81 S N 1.398 117.259 115.700 0.268 0.000 2.576 81 S HA 0.205 4.657 4.470 -0.030 0.000 0.276 81 S C 0.973 175.704 174.600 0.218 0.000 1.339 81 S CA -0.007 58.284 58.200 0.151 0.000 1.039 81 S CB 1.184 64.435 63.200 0.086 0.000 0.902 81 S HN 0.836 nan 8.310 nan 0.000 0.516 82 T N -1.158 113.485 114.554 0.148 0.000 3.330 82 T HA 0.245 4.577 4.350 -0.030 0.000 0.240 82 T C 0.019 174.908 174.700 0.315 0.000 0.988 82 T CA -0.038 62.216 62.100 0.257 0.000 1.253 82 T CB -0.029 68.920 68.868 0.135 0.000 1.163 82 T HN 0.653 nan 8.240 nan 0.000 0.382 83 H N -0.369 118.749 119.070 0.080 0.000 3.087 83 H HA 0.311 4.849 4.556 -0.031 0.000 0.348 83 H C -0.108 175.237 175.328 0.028 0.000 1.092 83 H CA -0.330 55.770 56.048 0.087 0.000 1.285 83 H CB 1.813 31.628 29.762 0.089 0.000 1.875 83 H HN 0.444 nan 8.280 nan 0.000 0.512 84 H N 2.452 121.406 119.070 -0.193 0.000 2.456 84 H HA -0.009 4.529 4.556 -0.031 0.000 0.296 84 H C 0.020 175.234 175.328 -0.192 0.000 1.079 84 H CA 1.171 57.136 56.048 -0.139 0.000 1.322 84 H CB 0.486 30.199 29.762 -0.082 0.000 1.388 84 H HN 0.394 nan 8.280 nan 0.000 0.538 85 H N -0.029 119.355 119.070 0.524 0.000 2.380 85 H HA 0.096 4.633 4.556 -0.031 0.000 0.231 85 H C -0.858 174.591 175.328 0.203 0.000 1.415 85 H CA -0.585 55.672 56.048 0.349 0.000 1.433 85 H CB 0.317 30.220 29.762 0.235 0.000 1.544 85 H HN 0.227 nan 8.280 nan 0.000 0.503 86 M N 3.737 123.415 119.600 0.130 0.000 2.227 86 M HA 0.062 4.524 4.480 -0.030 0.000 0.349 86 M C -0.221 176.024 176.300 -0.091 0.000 1.443 86 M CA 0.067 55.317 55.300 -0.084 0.000 1.110 86 M CB -0.307 32.175 32.600 -0.196 0.000 1.773 86 M HN 0.599 nan 8.290 nan 0.000 0.463 87 N N 5.081 123.604 118.700 -0.295 0.000 2.902 87 N HA 0.658 5.380 4.740 -0.030 0.000 0.268 87 N C -2.829 172.257 175.510 -0.708 0.000 1.450 87 N CA -1.519 51.139 53.050 -0.653 0.000 0.819 87 N CB 0.470 38.640 38.487 -0.528 0.000 1.540 87 N HN 0.237 nan 8.380 nan 0.000 0.545 88 P HA -0.081 nan 4.420 nan 0.000 0.225 88 P C 0.868 177.918 177.300 -0.416 0.000 1.148 88 P CA 0.661 63.364 63.100 -0.660 0.000 0.779 88 P CB 0.168 31.373 31.700 -0.826 0.000 0.780 89 V N 0.125 119.778 119.914 -0.434 0.000 2.379 89 V HA -0.152 3.950 4.120 -0.030 0.000 0.243 89 V C 2.614 178.512 176.094 -0.326 0.000 1.035 89 V CA 1.183 63.299 62.300 -0.307 0.000 1.035 89 V CB -0.990 30.674 31.823 -0.265 0.000 0.673 89 V HN -0.036 nan 8.190 nan 0.000 0.457 90 I N 0.437 120.755 120.570 -0.420 0.000 2.118 90 I HA -0.268 3.883 4.170 -0.030 0.000 0.241 90 I C 2.470 178.281 176.117 -0.509 0.000 1.070 90 I CA 2.016 62.968 61.300 -0.581 0.000 1.327 90 I CB -1.075 36.489 38.000 -0.726 0.000 1.034 90 I HN 0.249 nan 8.210 nan 0.000 0.405 91 I N 0.968 121.370 120.570 -0.279 0.000 2.208 91 I HA -0.312 3.840 4.170 -0.030 0.000 0.245 91 I C 2.773 178.778 176.117 -0.186 0.000 1.097 91 I CA 1.461 62.699 61.300 -0.103 0.000 1.363 91 I CB -0.584 37.413 38.000 -0.005 0.000 1.051 91 I HN 0.171 nan 8.210 nan 0.000 0.413 92 A N 1.148 123.857 122.820 -0.184 0.000 1.917 92 A HA -0.303 3.999 4.320 -0.030 0.000 0.219 92 A C 2.621 180.142 177.584 -0.105 0.000 1.182 92 A CA 2.908 54.862 52.037 -0.139 0.000 0.633 92 A CB -0.908 18.016 19.000 -0.127 0.000 0.819 92 A HN 0.433 nan 8.150 nan 0.000 0.448 93 K N -1.612 118.719 120.400 -0.116 0.000 2.007 93 K HA -0.072 4.230 4.320 -0.030 0.000 0.206 93 K C 1.931 178.589 176.600 0.096 0.000 1.047 93 K CA 1.389 57.648 56.287 -0.046 0.000 0.937 93 K CB -1.242 31.199 32.500 -0.098 0.000 0.718 93 K HN 0.486 nan 8.250 nan 0.000 0.438 94 Y N 1.165 121.469 120.300 0.007 0.000 2.139 94 Y HA -0.173 4.355 4.550 -0.038 0.000 0.282 94 Y C 2.394 178.355 175.900 0.102 0.000 1.179 94 Y CA 1.279 59.496 58.100 0.195 0.000 1.161 94 Y CB -0.494 38.188 38.460 0.370 0.000 0.970 94 Y HN 0.238 nan 8.280 nan 0.000 0.511 95 R N 0.250 120.702 120.500 -0.079 0.000 2.303 95 R HA -0.177 4.145 4.340 -0.030 0.000 0.225 95 R C 1.763 178.096 176.300 0.056 0.000 1.114 95 R CA 1.042 57.059 56.100 -0.138 0.000 1.007 95 R CB -0.194 29.977 30.300 -0.215 0.000 0.861 95 R HN 0.594 nan 8.270 nan 0.000 0.471 96 Q N -0.125 119.726 119.800 0.086 0.000 2.389 96 Q HA 0.025 4.347 4.340 -0.030 0.000 0.204 96 Q C 0.542 176.589 176.000 0.079 0.000 0.944 96 Q CA 0.523 56.366 55.803 0.066 0.000 0.908 96 Q CB 0.742 29.500 28.738 0.033 0.000 1.002 96 Q HN 0.130 nan 8.270 nan 0.000 0.493 97 V N -3.602 116.407 119.914 0.158 0.000 3.114 97 V HA 0.577 4.679 4.120 -0.030 0.000 0.308 97 V C -3.020 173.248 176.094 0.289 0.000 1.168 97 V CA -3.107 59.258 62.300 0.108 0.000 1.015 97 V CB 1.842 33.658 31.823 -0.011 0.000 1.050 97 V HN -0.209 nan 8.190 nan 0.000 0.433 98 P HA 0.351 nan 4.420 nan 0.000 0.273 98 P C -1.521 176.149 177.300 0.617 0.000 1.250 98 P CA 0.112 63.447 63.100 0.391 0.000 0.793 98 P CB 0.319 32.221 31.700 0.336 0.000 1.011 99 W N -0.051 121.343 121.300 0.155 0.000 2.761 99 W HA 0.458 5.079 4.660 -0.064 0.000 0.340 99 W C -0.790 175.697 176.519 -0.054 0.000 1.072 99 W CA -0.255 57.066 57.345 -0.040 0.000 1.215 99 W CB 0.860 30.138 29.460 -0.302 0.000 1.420 99 W HN 0.054 nan 8.180 nan 0.000 0.519 100 I N 3.399 123.962 120.570 -0.012 0.000 2.362 100 I HA 0.322 4.474 4.170 -0.030 0.000 0.289 100 I C -1.058 174.955 176.117 -0.173 0.000 0.994 100 I CA -1.060 60.236 61.300 -0.006 0.000 1.158 100 I CB 0.368 38.334 38.000 -0.058 0.000 1.315 100 I HN 0.167 nan 8.210 nan 0.000 0.451 101 F N 4.513 124.511 119.950 0.081 0.000 2.388 101 F HA 0.612 5.120 4.527 -0.032 0.000 0.358 101 F C 0.556 176.499 175.800 0.239 0.000 1.122 101 F CA -0.585 57.408 58.000 -0.010 0.000 1.056 101 F CB 1.814 40.635 39.000 -0.299 0.000 1.155 101 F HN 0.524 nan 8.300 nan 0.000 0.461 102 A N 5.713 128.835 122.820 0.504 0.000 2.271 102 A HA 0.769 5.071 4.320 -0.030 0.000 0.317 102 A C -0.571 177.318 177.584 0.509 0.000 1.245 102 A CA -0.562 51.721 52.037 0.410 0.000 0.857 102 A CB 0.320 19.512 19.000 0.321 0.000 1.175 102 A HN 0.750 nan 8.150 nan 0.000 0.512 103 I N 2.503 123.265 120.570 0.319 0.000 2.359 103 I HA 0.416 4.568 4.170 -0.030 0.000 0.294 103 I C -0.873 175.263 176.117 0.031 0.000 0.987 103 I CA -0.311 61.149 61.300 0.267 0.000 1.225 103 I CB 1.014 39.181 38.000 0.278 0.000 1.366 103 I HN 0.647 nan 8.210 nan 0.000 0.466 104 Y N 4.658 125.024 120.300 0.110 0.000 2.602 104 Y HA 0.567 5.098 4.550 -0.032 0.000 0.342 104 Y C 0.010 175.941 175.900 0.051 0.000 1.029 104 Y CA -1.058 57.090 58.100 0.081 0.000 1.080 104 Y CB 1.617 40.118 38.460 0.067 0.000 1.284 104 Y HN 0.298 nan 8.280 nan 0.000 0.485 105 R N 1.542 122.179 120.500 0.228 0.000 2.402 105 R HA 0.420 4.742 4.340 -0.030 0.000 0.290 105 R C 0.389 176.767 176.300 0.130 0.000 1.321 105 R CA 0.138 56.317 56.100 0.131 0.000 1.283 105 R CB 0.648 31.001 30.300 0.089 0.000 1.111 105 R HN 1.007 nan 8.270 nan 0.000 0.578 106 G N 2.620 111.485 108.800 0.108 0.000 2.557 106 G HA2 -0.373 3.569 3.960 -0.030 0.000 0.292 106 G HA3 -0.373 3.569 3.960 -0.030 0.000 0.292 106 G C 0.691 175.647 174.900 0.093 0.000 1.162 106 G CA 0.367 45.510 45.100 0.071 0.000 0.964 106 G HN 0.592 nan 8.290 nan 0.000 0.541 107 I N -0.245 120.384 120.570 0.099 0.000 3.956 107 I HA 0.713 4.864 4.170 -0.030 0.000 0.333 107 I C 1.281 177.554 176.117 0.259 0.000 1.302 107 I CA 0.684 62.055 61.300 0.118 0.000 1.122 107 I CB 0.355 38.388 38.000 0.055 0.000 1.013 107 I HN 0.843 nan 8.210 nan 0.000 0.405 108 A N 2.475 125.434 122.820 0.230 0.000 2.415 108 A HA 0.426 4.728 4.320 -0.030 0.000 0.309 108 A C -0.016 177.656 177.584 0.148 0.000 1.356 108 A CA -0.495 51.646 52.037 0.174 0.000 0.998 108 A CB -0.337 18.721 19.000 0.096 0.000 1.145 108 A HN 0.429 nan 8.150 nan 0.000 0.545 109 I N 2.307 122.887 120.570 0.016 0.000 2.828 109 I HA -0.025 4.127 4.170 -0.030 0.000 0.292 109 I C 0.965 177.005 176.117 -0.130 0.000 1.206 109 I CA 0.817 61.848 61.300 -0.448 0.000 1.420 109 I CB 0.380 38.109 38.000 -0.452 0.000 1.368 109 I HN 0.761 nan 8.210 nan 0.000 0.556 110 E N 6.457 126.584 120.200 -0.122 0.000 2.132 110 E HA 0.354 4.686 4.350 -0.030 0.000 0.193 110 E C 0.193 176.868 176.600 0.125 0.000 0.951 110 E CA 0.840 57.265 56.400 0.041 0.000 0.843 110 E CB 0.172 29.905 29.700 0.055 0.000 0.807 110 E HN 0.729 nan 8.360 nan 0.000 0.467 111 A N 0.323 123.229 122.820 0.144 0.000 2.586 111 A HA 0.668 4.970 4.320 -0.030 0.000 0.290 111 A C -1.483 176.243 177.584 0.236 0.000 1.086 111 A CA -0.670 51.509 52.037 0.236 0.000 0.665 111 A CB 0.901 19.988 19.000 0.145 0.000 1.279 111 A HN 0.053 nan 8.150 nan 0.000 0.423 112 I N -0.038 120.644 120.570 0.185 0.000 2.647 112 I HA 0.585 4.737 4.170 -0.030 0.000 0.295 112 I C -1.370 174.774 176.117 0.044 0.000 1.078 112 I CA -0.472 60.934 61.300 0.177 0.000 1.048 112 I CB 2.073 40.134 38.000 0.102 0.000 1.239 112 I HN 0.704 nan 8.210 nan 0.000 0.421 113 Y N 3.154 123.571 120.300 0.196 0.000 2.634 113 Y HA 0.648 5.177 4.550 -0.035 0.000 0.340 113 Y C -0.267 175.767 175.900 0.224 0.000 1.058 113 Y CA -0.861 57.346 58.100 0.179 0.000 1.081 113 Y CB 2.157 40.709 38.460 0.152 0.000 1.295 113 Y HN 0.357 nan 8.280 nan 0.000 0.487 114 R N 1.419 122.156 120.500 0.394 0.000 2.621 114 R HA 0.642 4.964 4.340 -0.030 0.000 0.292 114 R C -2.054 174.448 176.300 0.337 0.000 0.969 114 R CA -0.771 55.527 56.100 0.330 0.000 0.887 114 R CB 1.472 31.899 30.300 0.211 0.000 1.180 114 R HN 0.418 nan 8.270 nan 0.000 0.450 115 L N 2.582 124.032 121.223 0.378 0.000 2.410 115 L HA 0.448 4.770 4.340 -0.030 0.000 0.270 115 L C -0.389 176.630 176.870 0.247 0.000 0.983 115 L CA -0.783 54.229 54.840 0.287 0.000 0.822 115 L CB 1.901 44.162 42.059 0.336 0.000 1.285 115 L HN 0.602 nan 8.230 nan 0.000 0.409 116 E N 3.760 124.065 120.200 0.175 0.000 2.318 116 E HA 0.344 4.675 4.350 -0.030 0.000 0.265 116 E C -1.615 175.070 176.600 0.142 0.000 1.069 116 E CA -1.801 54.696 56.400 0.163 0.000 0.893 116 E CB 0.827 30.602 29.700 0.126 0.000 1.076 116 E HN 0.250 nan 8.360 nan 0.000 0.414 117 P HA -0.212 nan 4.420 nan 0.000 0.218 117 P C 0.941 178.338 177.300 0.162 0.000 1.146 117 P CA 2.218 65.443 63.100 0.208 0.000 0.813 117 P CB 0.133 31.954 31.700 0.202 0.000 0.778 118 K N 0.493 120.962 120.400 0.117 0.000 2.032 118 K HA -0.188 4.114 4.320 -0.030 0.000 0.209 118 K C 1.587 178.231 176.600 0.075 0.000 1.048 118 K CA 2.085 58.426 56.287 0.090 0.000 0.927 118 K CB -1.938 30.606 32.500 0.073 0.000 0.712 118 K HN 0.250 nan 8.250 nan 0.000 0.441 119 D N -0.204 120.239 120.400 0.070 0.000 2.378 119 D HA 0.040 4.662 4.640 -0.030 0.000 0.227 119 D C 1.294 177.629 176.300 0.058 0.000 1.012 119 D CA 0.557 54.596 54.000 0.064 0.000 0.905 119 D CB 0.286 41.127 40.800 0.067 0.000 0.895 119 D HN 0.449 nan 8.370 nan 0.000 0.532 120 L N -0.116 121.069 121.223 -0.064 0.000 2.781 120 L HA 0.098 4.419 4.340 -0.030 0.000 0.245 120 L C 1.915 178.437 176.870 -0.579 0.000 1.118 120 L CA -0.013 54.594 54.840 -0.389 0.000 0.918 120 L CB 0.517 42.129 42.059 -0.744 0.000 1.246 120 L HN -0.234 nan 8.230 nan 0.000 0.526 121 E N 0.958 121.087 120.200 -0.118 0.000 2.273 121 E HA -0.268 4.063 4.350 -0.030 0.000 0.198 121 E C 1.830 178.387 176.600 -0.071 0.000 1.002 121 E CA 1.321 57.758 56.400 0.062 0.000 0.828 121 E CB -0.202 29.579 29.700 0.136 0.000 0.747 121 E HN 0.390 nan 8.360 nan 0.000 0.491 122 F N -0.300 119.477 119.950 -0.288 0.000 2.095 122 F HA -0.214 4.292 4.527 -0.035 0.000 0.298 122 F C 1.613 177.039 175.800 -0.623 0.000 1.104 122 F CA 1.576 59.340 58.000 -0.393 0.000 1.232 122 F CB -0.704 38.044 39.000 -0.420 0.000 0.987 122 F HN 0.074 nan 8.300 nan 0.000 0.475 123 Y N -1.344 118.368 120.300 -0.980 0.000 2.337 123 Y HA -0.149 4.380 4.550 -0.034 0.000 0.293 123 Y C 2.279 177.231 175.900 -1.580 0.000 1.123 123 Y CA 1.417 58.581 58.100 -1.560 0.000 1.201 123 Y CB -0.937 36.495 38.460 -1.714 0.000 1.011 123 Y HN 0.050 nan 8.280 nan 0.000 0.545 124 Y N -0.135 119.754 120.300 -0.686 0.000 2.181 124 Y HA -0.227 4.299 4.550 -0.040 0.000 0.288 124 Y C 2.202 177.986 175.900 -0.192 0.000 1.146 124 Y CA 1.097 59.016 58.100 -0.302 0.000 1.164 124 Y CB -1.039 37.375 38.460 -0.076 0.000 0.982 124 Y HN 0.100 nan 8.280 nan 0.000 0.515 125 D N -0.451 119.902 120.400 -0.078 0.000 2.117 125 D HA -0.143 4.479 4.640 -0.030 0.000 0.197 125 D C 2.376 178.618 176.300 -0.097 0.000 0.987 125 D CA 2.189 56.160 54.000 -0.050 0.000 0.829 125 D CB 0.021 40.777 40.800 -0.073 0.000 0.961 125 D HN 0.316 nan 8.370 nan 0.000 0.460 126 K N 0.189 120.389 120.400 -0.332 0.000 2.026 126 K HA -0.140 4.162 4.320 -0.030 0.000 0.208 126 K C 2.016 178.624 176.600 0.013 0.000 1.048 126 K CA 1.384 57.496 56.287 -0.292 0.000 0.929 126 K CB -1.501 30.626 32.500 -0.622 0.000 0.713 126 K HN 0.260 nan 8.250 nan 0.000 0.439 127 W N 0.824 122.147 121.300 0.038 0.000 2.388 127 W HA 0.055 4.694 4.660 -0.035 0.000 0.294 127 W C 2.185 178.777 176.519 0.123 0.000 1.212 127 W CA 0.787 58.189 57.345 0.095 0.000 1.271 127 W CB -0.790 28.744 29.460 0.123 0.000 1.126 127 W HN 0.643 nan 8.180 nan 0.000 0.535 128 E N 0.416 120.812 120.200 0.327 0.000 2.017 128 E HA -0.235 4.096 4.350 -0.030 0.000 0.193 128 E C 2.731 179.554 176.600 0.372 0.000 0.997 128 E CA 2.802 59.362 56.400 0.267 0.000 0.804 128 E CB -0.139 29.712 29.700 0.252 0.000 0.757 128 E HN 0.047 nan 8.360 nan 0.000 0.448 129 R N 1.442 122.118 120.500 0.293 0.000 2.094 129 R HA -0.222 4.100 4.340 -0.030 0.000 0.239 129 R C 2.154 178.610 176.300 0.260 0.000 1.137 129 R CA 2.307 58.567 56.100 0.267 0.000 0.943 129 R CB -1.505 28.877 30.300 0.136 0.000 0.850 129 R HN 0.311 nan 8.270 nan 0.000 0.433 130 K N -1.617 118.916 120.400 0.223 0.000 2.097 130 K HA -0.189 4.113 4.320 -0.030 0.000 0.206 130 K C 2.127 178.845 176.600 0.196 0.000 1.049 130 K CA 1.672 58.073 56.287 0.191 0.000 0.933 130 K CB -0.370 32.248 32.500 0.197 0.000 0.717 130 K HN 0.666 nan 8.250 nan 0.000 0.442 131 W N 0.496 121.811 121.300 0.025 0.000 2.354 131 W HA -0.223 4.423 4.660 -0.024 0.000 0.315 131 W C 1.538 177.970 176.519 -0.146 0.000 1.206 131 W CA 1.657 58.940 57.345 -0.103 0.000 1.290 131 W CB -0.383 28.929 29.460 -0.247 0.000 1.152 131 W HN 0.061 nan 8.180 nan 0.000 0.489 132 Y N 0.712 121.194 120.300 0.303 0.000 2.089 132 Y HA -0.297 4.234 4.550 -0.033 0.000 0.282 132 Y C 3.070 178.994 175.900 0.040 0.000 1.139 132 Y CA 2.461 60.619 58.100 0.098 0.000 1.123 132 Y CB -1.451 37.115 38.460 0.177 0.000 0.980 132 Y HN 0.041 nan 8.280 nan 0.000 0.493 133 S N -0.913 114.924 115.700 0.229 0.000 2.474 133 S HA -0.145 4.306 4.470 -0.030 0.000 0.235 133 S C 1.387 176.022 174.600 0.059 0.000 0.997 133 S CA 1.315 59.595 58.200 0.133 0.000 0.949 133 S CB -0.376 62.893 63.200 0.115 0.000 0.766 133 S HN 0.367 nan 8.310 nan 0.000 0.517 134 D N 1.388 121.792 120.400 0.007 0.000 2.363 134 D HA 0.271 4.893 4.640 -0.030 0.000 0.226 134 D C 1.171 177.415 176.300 -0.093 0.000 1.020 134 D CA 0.942 54.914 54.000 -0.046 0.000 0.892 134 D CB -0.295 40.462 40.800 -0.073 0.000 0.900 134 D HN 0.619 nan 8.370 nan 0.000 0.531 135 G N 0.566 109.325 108.800 -0.067 0.000 2.164 135 G HA2 -0.284 3.657 3.960 -0.030 0.000 0.212 135 G HA3 -0.284 3.657 3.960 -0.030 0.000 0.212 135 G C 0.061 174.869 174.900 -0.153 0.000 1.031 135 G CA -0.096 44.964 45.100 -0.067 0.000 0.730 135 G HN 0.395 nan 8.290 nan 0.000 0.501 136 H N -2.736 115.904 119.070 -0.718 0.000 2.903 136 H HA -0.077 4.462 4.556 -0.029 0.000 0.285 136 H C 1.209 175.807 175.328 -1.217 0.000 1.231 136 H CA 2.369 57.540 56.048 -1.462 0.000 1.135 136 H CB -2.051 27.218 29.762 -0.821 0.000 1.328 136 H HN 1.711 nan 8.280 nan 0.000 0.388 137 K N 0.996 120.930 120.400 -0.776 0.000 2.183 137 K HA 0.435 4.737 4.320 -0.030 0.000 0.274 137 K C 0.164 176.641 176.600 -0.204 0.000 1.009 137 K CA -0.416 55.663 56.287 -0.347 0.000 0.888 137 K CB 0.817 33.219 32.500 -0.163 0.000 1.078 137 K HN 0.236 nan 8.250 nan 0.000 0.459 138 D N 1.193 121.679 120.400 0.143 0.000 2.472 138 D HA 0.119 4.741 4.640 -0.030 0.000 0.237 138 D C 0.211 176.612 176.300 0.170 0.000 1.141 138 D CA 0.270 54.475 54.000 0.341 0.000 0.875 138 D CB 0.501 41.515 40.800 0.356 0.000 1.192 138 D HN 0.509 nan 8.370 nan 0.000 0.450 139 I N 2.123 122.782 120.570 0.148 0.000 2.353 139 I HA 0.067 4.219 4.170 -0.030 0.000 0.293 139 I C 0.818 176.896 176.117 -0.065 0.000 0.992 139 I CA -0.690 60.622 61.300 0.019 0.000 1.268 139 I CB 0.758 38.740 38.000 -0.031 0.000 1.387 139 I HN 0.101 nan 8.210 nan 0.000 0.478 140 N N 6.770 125.415 118.700 -0.090 0.000 2.605 140 N HA -0.025 4.697 4.740 -0.030 0.000 0.258 140 N C -0.052 175.348 175.510 -0.183 0.000 1.156 140 N CA 0.302 53.266 53.050 -0.143 0.000 1.008 140 N CB -0.443 37.972 38.487 -0.120 0.000 1.354 140 N HN 0.605 nan 8.380 nan 0.000 0.509 141 N N 1.701 120.293 118.700 -0.181 0.000 2.648 141 N HA -0.117 4.605 4.740 -0.030 0.000 0.265 141 N C -2.705 172.698 175.510 -0.178 0.000 1.100 141 N CA 0.003 52.943 53.050 -0.182 0.000 0.715 141 N CB -0.334 38.007 38.487 -0.243 0.000 0.881 141 N HN 0.400 nan 8.380 nan 0.000 0.548 142 P HA 0.187 nan 4.420 nan 0.000 0.276 142 P C -0.375 176.859 177.300 -0.110 0.000 1.230 142 P CA 0.114 63.079 63.100 -0.225 0.000 0.776 142 P CB 0.691 32.055 31.700 -0.560 0.000 0.888 143 K N 2.895 123.304 120.400 0.016 0.000 2.118 143 K HA 0.525 4.827 4.320 -0.030 0.000 0.254 143 K C 0.123 176.711 176.600 -0.019 0.000 0.961 143 K CA -0.808 55.505 56.287 0.042 0.000 0.876 143 K CB 1.360 33.886 32.500 0.044 0.000 1.077 143 K HN 0.467 nan 8.250 nan 0.000 0.440 144 I N 3.755 124.321 120.570 -0.008 0.000 2.355 144 I HA 0.201 4.353 4.170 -0.030 0.000 0.288 144 I C -2.243 173.904 176.117 0.050 0.000 0.999 144 I CA -2.430 58.721 61.300 -0.248 0.000 1.163 144 I CB 1.707 39.572 38.000 -0.225 0.000 1.316 144 I HN 0.159 nan 8.210 nan 0.000 0.454 145 P HA 0.029 nan 4.420 nan 0.000 0.268 145 P C 1.016 178.418 177.300 0.170 0.000 1.204 145 P CA -0.152 63.021 63.100 0.122 0.000 0.768 145 P CB 0.877 32.663 31.700 0.144 0.000 0.842 146 V N 3.876 123.876 119.914 0.144 0.000 2.392 146 V HA -0.269 3.833 4.120 -0.030 0.000 0.249 146 V C 2.339 178.460 176.094 0.044 0.000 1.059 146 V CA 1.979 64.370 62.300 0.151 0.000 1.051 146 V CB -1.005 30.848 31.823 0.050 0.000 0.658 146 V HN 0.685 nan 8.190 nan 0.000 0.455 147 K N -0.743 119.692 120.400 0.058 0.000 2.152 147 K HA -0.256 4.046 4.320 -0.030 0.000 0.206 147 K C 2.188 178.828 176.600 0.066 0.000 1.048 147 K CA 1.914 58.226 56.287 0.041 0.000 0.933 147 K CB -0.306 32.235 32.500 0.068 0.000 0.721 147 K HN 0.573 nan 8.250 nan 0.000 0.447 148 Y N 0.531 120.827 120.300 -0.006 0.000 2.220 148 Y HA -0.168 4.361 4.550 -0.036 0.000 0.291 148 Y C 1.822 177.671 175.900 -0.086 0.000 1.129 148 Y CA 1.179 59.284 58.100 0.009 0.000 1.161 148 Y CB 0.000 38.472 38.460 0.020 0.000 0.997 148 Y HN -0.164 nan 8.280 nan 0.000 0.522 149 V N 0.574 120.427 119.914 -0.102 0.000 2.295 149 V HA -0.376 3.725 4.120 -0.030 0.000 0.246 149 V C 2.324 178.095 176.094 -0.539 0.000 1.049 149 V CA 2.422 64.456 62.300 -0.444 0.000 1.024 149 V CB -0.601 30.799 31.823 -0.704 0.000 0.648 149 V HN 0.474 nan 8.190 nan 0.000 0.447 150 M N -0.714 118.554 119.600 -0.553 0.000 2.213 150 M HA -0.175 4.286 4.480 -0.030 0.000 0.263 150 M C 2.002 178.135 176.300 -0.279 0.000 1.062 150 M CA 1.727 56.638 55.300 -0.649 0.000 1.105 150 M CB -0.377 32.007 32.600 -0.362 0.000 1.385 150 M HN 0.397 nan 8.290 nan 0.000 0.417 151 E N -1.371 118.706 120.200 -0.205 0.000 2.442 151 E HA -0.078 4.254 4.350 -0.030 0.000 0.195 151 E C 0.785 177.159 176.600 -0.377 0.000 1.030 151 E CA 0.685 56.952 56.400 -0.221 0.000 0.869 151 E CB 0.196 29.787 29.700 -0.182 0.000 0.857 151 E HN 0.632 nan 8.360 nan 0.000 0.505 152 H N -1.128 117.712 119.070 -0.384 0.000 3.170 152 H HA 0.247 4.783 4.556 -0.033 0.000 0.264 152 H C 0.564 175.784 175.328 -0.179 0.000 1.113 152 H CA 0.248 56.080 56.048 -0.359 0.000 1.194 152 H CB 1.216 30.579 29.762 -0.663 0.000 1.553 152 H HN 0.026 nan 8.280 nan 0.000 0.538 153 G N -0.420 108.368 108.800 -0.019 0.000 2.491 153 G HA2 0.394 4.336 3.960 -0.030 0.000 0.327 153 G HA3 0.394 4.336 3.960 -0.030 0.000 0.327 153 G C -0.502 174.558 174.900 0.267 0.000 1.189 153 G CA -0.542 44.640 45.100 0.136 0.000 0.956 153 G HN 0.112 nan 8.290 nan 0.000 0.491 154 T N 1.119 115.827 114.554 0.257 0.000 2.811 154 T HA 0.229 4.561 4.350 -0.030 0.000 0.309 154 T C 0.466 175.211 174.700 0.074 0.000 1.005 154 T CA -0.303 61.892 62.100 0.158 0.000 0.955 154 T CB 0.585 69.511 68.868 0.097 0.000 0.970 154 T HN 0.504 nan 8.240 nan 0.000 0.496 155 K N 3.731 124.070 120.400 -0.102 0.000 2.491 155 K HA 0.036 4.338 4.320 -0.030 0.000 0.279 155 K C 0.976 177.411 176.600 -0.274 0.000 1.026 155 K CA 0.348 56.280 56.287 -0.592 0.000 1.070 155 K CB 0.084 32.281 32.500 -0.505 0.000 0.887 155 K HN 0.726 nan 8.250 nan 0.000 0.481 156 I N 1.619 122.047 120.570 -0.238 0.000 4.147 156 I HA 0.306 4.458 4.170 -0.030 0.000 0.329 156 I C -0.622 175.502 176.117 0.012 0.000 1.424 156 I CA -0.712 60.543 61.300 -0.075 0.000 1.127 156 I CB 0.206 38.192 38.000 -0.022 0.000 1.128 156 I HN 0.575 nan 8.210 nan 0.000 0.417 157 Y N 0.000 120.174 120.300 -0.210 0.000 2.660 157 Y HA 0.000 4.531 4.550 -0.032 0.000 0.201 157 Y CA 0.000 58.008 58.100 -0.154 0.000 1.940 157 Y CB 0.000 38.391 38.460 -0.114 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758