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 3e2a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 D N 1.969 122.380 120.400 0.018 0.000 2.264 2 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 2 D C 1.245 177.564 176.300 0.032 0.000 0.966 2 D CA 1.228 55.242 54.000 0.023 0.000 0.864 2 D CB 0.544 41.354 40.800 0.016 0.000 0.933 2 D HN 0.579 nan 8.370 nan 0.000 0.499 3 K N 0.204 120.620 120.400 0.027 0.000 2.020 3 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 3 K C 2.138 178.764 176.600 0.044 0.000 1.050 3 K CA 0.917 57.219 56.287 0.025 0.000 0.929 3 K CB 0.078 32.587 32.500 0.015 0.000 0.714 3 K HN 0.213 nan 8.250 nan 0.000 0.443 4 I N 1.328 121.939 120.570 0.067 0.000 2.439 4 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 4 I C 1.968 178.220 176.117 0.225 0.000 1.139 4 I CA 1.260 62.636 61.300 0.127 0.000 1.438 4 I CB -0.695 37.389 38.000 0.140 0.000 1.085 4 I HN 0.173 nan 8.210 nan 0.000 0.427 5 K N 0.506 120.996 120.400 0.150 0.000 2.026 5 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 5 K C 2.130 178.820 176.600 0.150 0.000 1.048 5 K CA 1.420 57.794 56.287 0.144 0.000 0.929 5 K CB -0.167 32.368 32.500 0.058 0.000 0.713 5 K HN 0.093 nan 8.250 nan 0.000 0.439 6 Q N 1.416 121.273 119.800 0.095 0.000 2.135 6 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 6 Q C 1.864 177.907 176.000 0.072 0.000 0.981 6 Q CA 1.290 57.136 55.803 0.073 0.000 0.856 6 Q CB -0.283 28.480 28.738 0.042 0.000 0.902 6 Q HN 0.332 nan 8.270 nan 0.000 0.425 7 L N -0.914 120.343 121.223 0.056 0.000 2.012 7 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 7 L C 1.830 178.672 176.870 -0.047 0.000 1.073 7 L CA 1.343 56.165 54.840 -0.030 0.000 0.748 7 L CB -0.252 41.754 42.059 -0.088 0.000 0.891 7 L HN 0.266 nan 8.230 nan 0.000 0.431 8 F N -0.421 119.546 119.950 0.028 0.000 2.146 8 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 8 F C 2.527 178.382 175.800 0.091 0.000 1.096 8 F CA 1.253 59.284 58.000 0.051 0.000 1.275 8 F CB -0.734 38.282 39.000 0.027 0.000 1.008 8 F HN 0.153 nan 8.300 nan 0.000 0.480 9 A N 0.336 123.298 122.820 0.237 0.000 1.877 9 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 9 A C 2.084 179.794 177.584 0.209 0.000 1.186 9 A CA 2.055 54.207 52.037 0.193 0.000 0.620 9 A CB -0.860 18.214 19.000 0.123 0.000 0.822 9 A HN 0.344 nan 8.150 nan 0.000 0.443 10 N N 0.484 119.266 118.700 0.137 0.000 2.069 10 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 10 N C 1.702 177.304 175.510 0.154 0.000 1.031 10 N CA 1.474 54.591 53.050 0.111 0.000 0.852 10 N CB -0.708 37.797 38.487 0.032 0.000 1.018 10 N HN 0.732 nan 8.380 nan 0.000 0.423 11 N N -0.096 118.677 118.700 0.121 0.000 2.120 11 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 11 N C 1.839 177.536 175.510 0.311 0.000 1.024 11 N CA 0.891 54.044 53.050 0.170 0.000 0.852 11 N CB -0.244 38.260 38.487 0.029 0.000 1.003 11 N HN 0.300 nan 8.380 nan 0.000 0.424 12 Y N 1.555 121.956 120.300 0.168 0.000 2.145 12 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 12 Y C 3.003 178.975 175.900 0.120 0.000 1.145 12 Y CA 2.228 60.414 58.100 0.145 0.000 1.148 12 Y CB -0.789 37.747 38.460 0.127 0.000 0.981 12 Y HN 0.105 nan 8.280 nan 0.000 0.507 13 S N -0.554 115.255 115.700 0.181 0.000 2.383 13 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 13 S C 1.865 176.487 174.600 0.037 0.000 1.026 13 S CA 1.303 59.541 58.200 0.063 0.000 0.981 13 S CB -0.920 62.372 63.200 0.154 0.000 0.818 13 S HN 0.724 nan 8.310 nan 0.000 0.472 14 W N 2.169 123.436 121.300 -0.054 0.000 2.378 14 W HA 0.026 4.686 4.660 -0.000 0.000 0.313 14 W C 2.444 178.909 176.519 -0.090 0.000 1.197 14 W CA 1.697 59.005 57.345 -0.061 0.000 1.304 14 W CB -0.946 28.488 29.460 -0.044 0.000 1.148 14 W HN 0.327 nan 8.180 nan 0.000 0.494 15 A N 0.214 122.933 122.820 -0.169 0.000 1.892 15 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 15 A C 1.894 179.206 177.584 -0.453 0.000 1.188 15 A CA 2.415 54.181 52.037 -0.452 0.000 0.631 15 A CB -1.192 17.736 19.000 -0.119 0.000 0.822 15 A HN 0.486 nan 8.150 nan 0.000 0.447 16 Q N -0.794 118.765 119.800 -0.401 0.000 2.079 16 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 16 Q C 2.251 178.082 176.000 -0.282 0.000 0.974 16 Q CA 1.844 57.425 55.803 -0.369 0.000 0.840 16 Q CB -0.225 28.232 28.738 -0.469 0.000 0.898 16 Q HN 0.669 nan 8.270 nan 0.000 0.430 17 R N -0.824 119.514 120.500 -0.270 0.000 2.075 17 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 17 R C 0.505 176.658 176.300 -0.245 0.000 1.126 17 R CA 0.642 56.619 56.100 -0.205 0.000 0.963 17 R CB 0.001 30.217 30.300 -0.140 0.000 0.858 17 R HN 0.250 nan 8.270 nan 0.000 0.435 31 D N -0.562 119.789 120.400 -0.082 0.000 2.744 31 D HA 0.351 4.991 4.640 -0.000 0.000 0.304 31 D C -0.565 175.671 176.300 -0.107 0.000 1.179 31 D CA -0.360 53.571 54.000 -0.115 0.000 1.024 31 D CB 0.922 41.716 40.800 -0.010 0.000 1.453 31 D HN 0.373 nan 8.370 nan 0.000 0.529 32 H N 0.527 119.610 119.070 0.021 0.000 2.871 32 H HA 0.262 4.818 4.556 -0.000 0.000 0.355 32 H C -0.300 175.038 175.328 0.018 0.000 1.092 32 H CA 0.767 56.826 56.048 0.019 0.000 1.420 32 H CB 1.130 30.900 29.762 0.013 0.000 1.400 32 H HN 0.164 nan 8.280 nan 0.000 0.604 33 Q N 1.376 121.285 119.800 0.181 0.000 2.268 33 Q HA 0.213 4.553 4.340 -0.000 0.000 0.266 33 Q C -1.355 174.693 176.000 0.081 0.000 1.006 33 Q CA -0.727 55.133 55.803 0.095 0.000 0.824 33 Q CB 1.352 30.115 28.738 0.041 0.000 1.306 33 Q HN 0.555 nan 8.270 nan 0.000 0.424 34 T N 6.430 120.969 114.554 -0.025 0.000 2.814 34 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 34 T C -2.360 172.102 174.700 -0.398 0.000 0.956 34 T CA -0.849 61.132 62.100 -0.199 0.000 1.123 34 T CB 0.482 69.201 68.868 -0.249 0.000 0.902 34 T HN 0.467 nan 8.240 nan 0.000 0.528 35 P HA 0.231 nan 4.420 nan 0.000 0.275 35 P C -0.008 177.047 177.300 -0.408 0.000 1.228 35 P CA -0.378 62.597 63.100 -0.209 0.000 0.786 35 P CB 0.852 32.538 31.700 -0.024 0.000 0.927 36 H N 0.500 119.591 119.070 0.036 0.000 3.170 36 H HA 0.219 4.775 4.556 -0.000 0.000 0.264 36 H C -0.256 174.903 175.328 -0.282 0.000 1.113 36 H CA 0.363 56.297 56.048 -0.191 0.000 1.194 36 H CB 0.360 29.907 29.762 -0.359 0.000 1.553 36 H HN 0.455 nan 8.280 nan 0.000 0.538 37 Y N 0.382 120.853 120.300 0.284 0.000 2.504 37 Y HA 0.318 4.868 4.550 -0.000 0.000 0.344 37 Y C -0.653 175.430 175.900 0.304 0.000 1.023 37 Y CA -1.275 57.006 58.100 0.302 0.000 1.020 37 Y CB 2.099 40.751 38.460 0.320 0.000 1.282 37 Y HN -0.172 nan 8.280 nan 0.000 0.454 38 L N 4.049 125.531 121.223 0.431 0.000 2.264 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 38 L C -1.273 175.816 176.870 0.365 0.000 1.044 38 L CA -0.793 54.293 54.840 0.409 0.000 0.807 38 L CB 0.583 42.833 42.059 0.317 0.000 1.192 38 L HN 0.780 nan 8.230 nan 0.000 0.425 39 W N 8.350 129.739 121.300 0.148 0.000 2.361 39 W HA 0.472 5.132 4.660 -0.000 0.000 0.314 39 W C -1.562 174.992 176.519 0.058 0.000 1.041 39 W CA -0.994 56.392 57.345 0.068 0.000 1.241 39 W CB 1.407 30.889 29.460 0.036 0.000 1.279 39 W HN 0.433 nan 8.180 nan 0.000 0.436 40 I N 6.986 127.482 120.570 -0.123 0.000 2.330 40 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 40 I C 0.740 176.794 176.117 -0.105 0.000 1.025 40 I CA -0.218 61.088 61.300 0.011 0.000 1.197 40 I CB 0.841 38.866 38.000 0.043 0.000 1.358 40 I HN 0.417 nan 8.210 nan 0.000 0.467 41 G N 4.207 113.064 108.800 0.095 0.000 2.735 41 G HA2 0.447 4.407 3.960 -0.000 0.000 0.301 41 G HA3 0.447 4.407 3.960 -0.000 0.000 0.301 41 G C -1.367 173.583 174.900 0.084 0.000 1.279 41 G CA -0.476 44.704 45.100 0.133 0.000 1.019 41 G HN 0.562 nan 8.290 nan 0.000 0.497 42 C N -0.026 119.314 119.300 0.067 0.000 2.388 42 C HA 0.514 4.974 4.460 -0.000 0.000 0.362 42 C C 2.160 177.132 174.990 -0.030 0.000 1.266 42 C CA -0.204 58.844 59.018 0.051 0.000 2.028 42 C CB 0.459 28.276 27.740 0.130 0.000 2.440 42 C HN 0.703 nan 8.230 nan 0.000 0.547 43 S N 3.054 118.740 115.700 -0.024 0.000 2.440 43 S HA -0.151 4.319 4.470 -0.000 0.000 0.240 43 S C 1.310 175.884 174.600 -0.043 0.000 1.014 43 S CA 1.868 60.034 58.200 -0.056 0.000 0.980 43 S CB -0.229 62.930 63.200 -0.069 0.000 0.775 43 S HN 0.847 nan 8.310 nan 0.000 0.499 44 D N 1.511 121.908 120.400 -0.005 0.000 2.107 44 D HA 0.005 4.645 4.640 -0.000 0.000 0.204 44 D C 0.610 176.817 176.300 -0.155 0.000 0.978 44 D CA 0.462 54.462 54.000 -0.000 0.000 0.852 44 D CB -0.856 40.061 40.800 0.195 0.000 1.008 44 D HN 0.142 nan 8.370 nan 0.000 0.458 45 S N 1.323 116.702 115.700 -0.536 0.000 3.494 45 S HA -0.228 4.242 4.470 -0.000 0.000 0.161 45 S C 1.251 175.726 174.600 -0.209 0.000 0.413 45 S CA 0.082 57.962 58.200 -0.534 0.000 1.399 45 S CB -0.562 62.447 63.200 -0.318 0.000 1.004 45 S HN 0.234 nan 8.310 nan 0.000 0.280 46 R N 0.690 121.135 120.500 -0.093 0.000 2.070 46 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 46 R C 0.766 177.019 176.300 -0.079 0.000 1.137 46 R CA 1.056 57.129 56.100 -0.045 0.000 0.945 46 R CB -0.155 30.161 30.300 0.027 0.000 0.845 46 R HN 0.403 nan 8.270 nan 0.000 0.430 47 V N 4.396 124.265 119.914 -0.076 0.000 2.450 47 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 47 V C -2.017 173.905 176.094 -0.286 0.000 1.019 47 V CA -1.266 60.932 62.300 -0.170 0.000 1.062 47 V CB 0.565 32.269 31.823 -0.198 0.000 0.979 47 V HN 0.121 nan 8.190 nan 0.000 0.477 48 P HA 0.121 nan 4.420 nan 0.000 0.268 48 P C 0.683 177.741 177.300 -0.403 0.000 1.205 48 P CA 0.021 62.951 63.100 -0.284 0.000 0.771 48 P CB 0.806 32.365 31.700 -0.234 0.000 0.858 49 A N 3.227 125.732 122.820 -0.524 0.000 1.917 49 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 49 A C 1.881 179.050 177.584 -0.690 0.000 1.182 49 A CA 1.864 53.363 52.037 -0.895 0.000 0.633 49 A CB -1.166 16.842 19.000 -1.653 0.000 0.819 49 A HN 0.577 nan 8.150 nan 0.000 0.448 50 E N -0.346 119.568 120.200 -0.476 0.000 2.160 50 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 50 E C 2.015 178.473 176.600 -0.235 0.000 0.991 50 E CA 1.578 57.793 56.400 -0.308 0.000 0.810 50 E CB -0.124 29.449 29.700 -0.212 0.000 0.742 50 E HN 0.729 nan 8.360 nan 0.000 0.466 51 K N 0.548 120.806 120.400 -0.237 0.000 2.007 51 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 51 K C 2.128 178.629 176.600 -0.165 0.000 1.047 51 K CA 1.153 57.338 56.287 -0.169 0.000 0.937 51 K CB -0.094 32.312 32.500 -0.156 0.000 0.718 51 K HN 0.173 nan 8.250 nan 0.000 0.438 52 L N 0.085 121.161 121.223 -0.245 0.000 2.141 52 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 52 L C 2.081 178.886 176.870 -0.108 0.000 1.094 52 L CA 2.044 56.772 54.840 -0.187 0.000 0.763 52 L CB -1.336 40.481 42.059 -0.403 0.000 0.908 52 L HN 0.145 nan 8.230 nan 0.000 0.437 53 T N -3.601 110.838 114.554 -0.191 0.000 3.067 53 T HA -0.038 4.312 4.350 -0.000 0.000 0.261 53 T C 1.100 175.748 174.700 -0.087 0.000 1.110 53 T CA 0.403 62.423 62.100 -0.134 0.000 1.113 53 T CB -0.896 67.825 68.868 -0.245 0.000 0.917 53 T HN 0.651 nan 8.240 nan 0.000 0.499 54 N N 0.837 119.484 118.700 -0.088 0.000 2.714 54 N HA -0.145 4.595 4.740 -0.000 0.000 0.253 54 N C -0.893 174.601 175.510 -0.027 0.000 1.024 54 N CA -0.094 52.930 53.050 -0.044 0.000 0.726 54 N CB -1.153 37.325 38.487 -0.015 0.000 0.908 54 N HN 0.528 nan 8.380 nan 0.000 0.542 55 L N 0.238 121.440 121.223 -0.036 0.000 2.271 55 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 55 L C 0.533 177.419 176.870 0.026 0.000 1.013 55 L CA -1.002 53.844 54.840 0.011 0.000 0.820 55 L CB 1.082 43.153 42.059 0.021 0.000 1.352 55 L HN 0.138 nan 8.230 nan 0.000 0.443 56 E N 1.873 122.112 120.200 0.065 0.000 2.415 56 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 56 E C -2.358 174.276 176.600 0.056 0.000 0.995 56 E CA -1.330 55.107 56.400 0.062 0.000 0.915 56 E CB 0.548 30.299 29.700 0.085 0.000 0.951 56 E HN 0.070 nan 8.360 nan 0.000 0.449 57 P HA 0.033 nan 4.420 nan 0.000 0.260 57 P C 0.394 177.717 177.300 0.037 0.000 1.172 57 P CA 1.391 64.505 63.100 0.024 0.000 0.760 57 P CB 0.549 32.261 31.700 0.019 0.000 0.773 58 G N 2.788 111.617 108.800 0.049 0.000 2.194 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 58 G C 1.090 176.058 174.900 0.113 0.000 0.987 58 G CA -0.163 44.980 45.100 0.072 0.000 0.635 58 G HN 0.505 nan 8.290 nan 0.000 0.520 59 E N -0.190 120.099 120.200 0.149 0.000 2.153 59 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 59 E C 1.186 177.996 176.600 0.351 0.000 0.988 59 E CA 0.651 57.211 56.400 0.267 0.000 0.811 59 E CB 0.087 29.994 29.700 0.345 0.000 0.746 59 E HN 0.570 nan 8.360 nan 0.000 0.466 60 L N 1.011 122.381 121.223 0.245 0.000 2.295 60 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 60 L C -0.387 176.665 176.870 0.304 0.000 1.035 60 L CA -0.779 54.222 54.840 0.267 0.000 0.806 60 L CB 0.865 42.957 42.059 0.055 0.000 1.214 60 L HN -0.110 nan 8.230 nan 0.000 0.426 61 F N 3.949 124.012 119.950 0.188 0.000 2.411 61 F HA 0.527 5.054 4.527 -0.000 0.000 0.352 61 F C -0.457 175.468 175.800 0.208 0.000 1.123 61 F CA -0.663 57.437 58.000 0.165 0.000 1.044 61 F CB 1.305 40.392 39.000 0.145 0.000 1.135 61 F HN -0.003 nan 8.300 nan 0.000 0.461 62 V N 6.222 125.983 119.914 -0.254 0.000 2.407 62 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 62 V C -0.988 175.044 176.094 -0.103 0.000 1.018 62 V CA -0.735 61.528 62.300 -0.062 0.000 0.842 62 V CB 1.252 33.041 31.823 -0.056 0.000 0.996 62 V HN 0.741 nan 8.190 nan 0.000 0.426 63 H N 5.194 124.233 119.070 -0.051 0.000 2.466 63 H HA 0.694 5.250 4.556 -0.000 0.000 0.338 63 H C -0.423 174.929 175.328 0.040 0.000 1.091 63 H CA -0.543 55.483 56.048 -0.036 0.000 1.207 63 H CB 1.079 30.834 29.762 -0.012 0.000 1.466 63 H HN 0.541 nan 8.280 nan 0.000 0.493 64 R N 3.912 124.102 120.500 -0.517 0.000 2.532 64 R HA 0.281 4.621 4.340 -0.000 0.000 0.297 64 R C -1.067 174.959 176.300 -0.457 0.000 0.984 64 R CA -1.004 54.898 56.100 -0.330 0.000 0.884 64 R CB 1.481 31.682 30.300 -0.164 0.000 1.182 64 R HN 0.925 nan 8.270 nan 0.000 0.442 65 N N -0.921 117.645 118.700 -0.222 0.000 2.774 65 N HA 0.211 4.951 4.740 -0.000 0.000 0.264 65 N C -1.067 174.471 175.510 0.046 0.000 1.415 65 N CA -0.825 52.159 53.050 -0.110 0.000 0.815 65 N CB 0.884 39.414 38.487 0.072 0.000 1.514 65 N HN 0.080 nan 8.380 nan 0.000 0.523 66 V N 0.508 120.452 119.914 0.050 0.000 2.479 66 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 66 V C 1.114 177.446 176.094 0.398 0.000 1.031 66 V CA 0.574 62.979 62.300 0.175 0.000 1.038 66 V CB -0.482 31.376 31.823 0.059 0.000 0.981 66 V HN 1.200 nan 8.190 nan 0.000 0.478 67 A N 5.335 128.319 122.820 0.273 0.000 2.905 67 A HA -0.212 4.108 4.320 -0.000 0.000 0.260 67 A C 0.922 178.634 177.584 0.214 0.000 1.398 67 A CA 0.746 52.930 52.037 0.245 0.000 0.840 67 A CB -2.173 16.964 19.000 0.228 0.000 1.059 67 A HN 2.050 nan 8.150 nan 0.000 0.647 68 N N -1.923 116.904 118.700 0.211 0.000 2.688 68 N HA -0.233 4.507 4.740 -0.000 0.000 0.258 68 N C -0.329 175.265 175.510 0.139 0.000 1.016 68 N CA 1.598 54.744 53.050 0.161 0.000 0.747 68 N CB -1.543 37.013 38.487 0.114 0.000 0.895 68 N HN 0.930 nan 8.380 nan 0.000 0.543 69 Q N -0.089 119.823 119.800 0.187 0.000 2.235 69 Q HA 0.591 4.931 4.340 -0.000 0.000 0.256 69 Q C -0.186 175.839 176.000 0.041 0.000 0.951 69 Q CA -0.934 54.904 55.803 0.058 0.000 0.890 69 Q CB 2.312 31.001 28.738 -0.082 0.000 1.279 69 Q HN 0.237 nan 8.270 nan 0.000 0.444 70 V N 3.833 123.706 119.914 -0.067 0.000 2.239 70 V HA 0.307 4.427 4.120 -0.000 0.000 0.267 70 V C -0.195 175.751 176.094 -0.246 0.000 1.056 70 V CA -0.302 61.935 62.300 -0.105 0.000 0.830 70 V CB 0.262 32.037 31.823 -0.079 0.000 1.090 70 V HN 0.647 nan 8.190 nan 0.000 0.459 71 I N 3.700 124.072 120.570 -0.330 0.000 2.428 71 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 71 I C 1.648 177.566 176.117 -0.331 0.000 1.019 71 I CA -0.524 60.443 61.300 -0.555 0.000 1.351 71 I CB 1.153 38.697 38.000 -0.761 0.000 1.412 71 I HN 0.598 nan 8.210 nan 0.000 0.513 72 H N 3.285 122.218 119.070 -0.228 0.000 2.390 72 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 72 H C 1.478 176.735 175.328 -0.119 0.000 1.106 72 H CA 1.956 57.915 56.048 -0.148 0.000 1.297 72 H CB -0.261 29.436 29.762 -0.108 0.000 1.375 72 H HN 0.649 nan 8.280 nan 0.000 0.509 73 T N -1.690 112.872 114.554 0.014 0.000 3.252 73 T HA 0.078 4.428 4.350 -0.000 0.000 0.286 73 T C 0.047 174.778 174.700 0.051 0.000 1.013 73 T CA -0.496 61.623 62.100 0.031 0.000 0.914 73 T CB 0.135 69.046 68.868 0.071 0.000 1.131 73 T HN -0.007 nan 8.240 nan 0.000 0.529 74 D N 0.868 121.277 120.400 0.015 0.000 2.336 74 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 74 D C 0.522 176.883 176.300 0.101 0.000 1.213 74 D CA -1.151 52.915 54.000 0.110 0.000 0.870 74 D CB 0.145 41.029 40.800 0.141 0.000 1.076 74 D HN 0.165 nan 8.370 nan 0.000 0.483 75 F N 3.756 123.736 119.950 0.050 0.000 2.234 75 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 75 F C 2.049 177.855 175.800 0.011 0.000 1.087 75 F CA 0.880 58.895 58.000 0.024 0.000 1.340 75 F CB 0.062 39.078 39.000 0.027 0.000 1.031 75 F HN 0.418 nan 8.300 nan 0.000 0.500 76 N N 0.111 118.963 118.700 0.252 0.000 2.039 76 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 76 N C 2.191 177.676 175.510 -0.041 0.000 1.044 76 N CA 1.918 55.060 53.050 0.153 0.000 0.847 76 N CB -1.076 37.520 38.487 0.182 0.000 1.030 76 N HN 0.414 nan 8.380 nan 0.000 0.422 77 C N 0.619 119.838 119.300 -0.135 0.000 2.446 77 C HA 0.156 4.616 4.460 -0.000 0.000 0.277 77 C C 2.915 177.782 174.990 -0.204 0.000 1.275 77 C CA 0.076 58.874 59.018 -0.367 0.000 1.727 77 C CB -1.425 26.174 27.740 -0.235 0.000 2.010 77 C HN 0.506 nan 8.230 nan 0.000 0.486 78 L N 1.178 122.308 121.223 -0.156 0.000 2.083 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 78 L C 2.857 179.623 176.870 -0.174 0.000 1.083 78 L CA 2.191 56.921 54.840 -0.184 0.000 0.752 78 L CB -0.466 41.443 42.059 -0.250 0.000 0.899 78 L HN 0.624 nan 8.230 nan 0.000 0.433 79 S N -1.315 114.285 115.700 -0.166 0.000 2.414 79 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 79 S C 1.814 176.444 174.600 0.049 0.000 1.022 79 S CA 0.845 59.001 58.200 -0.075 0.000 0.958 79 S CB -0.562 62.646 63.200 0.014 0.000 0.797 79 S HN 0.205 nan 8.310 nan 0.000 0.493 80 V N 1.920 121.860 119.914 0.043 0.000 2.295 80 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 80 V C 2.652 178.869 176.094 0.205 0.000 1.049 80 V CA 1.590 64.003 62.300 0.188 0.000 1.024 80 V CB -1.170 30.696 31.823 0.071 0.000 0.648 80 V HN 0.441 nan 8.190 nan 0.000 0.447 81 V N 0.026 119.969 119.914 0.048 0.000 2.287 81 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 81 V C 2.629 178.728 176.094 0.007 0.000 1.053 81 V CA 2.409 64.718 62.300 0.015 0.000 1.027 81 V CB -0.715 31.069 31.823 -0.066 0.000 0.646 81 V HN 0.586 nan 8.190 nan 0.000 0.447 82 Q N -0.746 119.052 119.800 -0.004 0.000 2.084 82 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 82 Q C 2.249 178.279 176.000 0.050 0.000 0.978 82 Q CA 2.241 58.036 55.803 -0.014 0.000 0.844 82 Q CB -0.405 28.310 28.738 -0.037 0.000 0.898 82 Q HN 0.735 nan 8.270 nan 0.000 0.426 83 Y N 0.711 120.995 120.300 -0.026 0.000 2.145 83 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 83 Y C 2.177 178.022 175.900 -0.093 0.000 1.145 83 Y CA 1.819 59.899 58.100 -0.033 0.000 1.148 83 Y CB -0.661 37.818 38.460 0.031 0.000 0.981 83 Y HN 0.180 nan 8.280 nan 0.000 0.507 84 A N -0.641 122.117 122.820 -0.102 0.000 1.877 84 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 84 A C 2.350 179.816 177.584 -0.197 0.000 1.186 84 A CA 2.276 54.173 52.037 -0.233 0.000 0.620 84 A CB -1.307 17.711 19.000 0.030 0.000 0.822 84 A HN 0.321 nan 8.150 nan 0.000 0.443 85 V N 0.387 120.229 119.914 -0.121 0.000 2.283 85 V HA -0.173 3.946 4.120 -0.000 0.000 0.243 85 V C 2.025 178.040 176.094 -0.131 0.000 1.039 85 V CA 2.251 64.476 62.300 -0.124 0.000 1.016 85 V CB -0.749 30.995 31.823 -0.131 0.000 0.650 85 V HN 0.480 nan 8.190 nan 0.000 0.449 86 D N -0.620 119.710 120.400 -0.115 0.000 2.249 86 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 86 D C 1.904 178.137 176.300 -0.112 0.000 0.962 86 D CA 0.861 54.805 54.000 -0.094 0.000 0.860 86 D CB 0.359 41.124 40.800 -0.058 0.000 0.955 86 D HN 0.342 nan 8.370 nan 0.000 0.505 87 V N 0.163 119.970 119.914 -0.178 0.000 2.743 87 V HA 0.063 4.182 4.120 -0.000 0.000 0.237 87 V C 2.177 178.082 176.094 -0.315 0.000 1.113 87 V CA 0.362 62.530 62.300 -0.220 0.000 1.141 87 V CB 0.047 31.746 31.823 -0.206 0.000 0.873 87 V HN 0.066 nan 8.190 nan 0.000 0.486 88 L N -0.095 120.845 121.223 -0.472 0.000 2.554 88 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 88 L C 0.922 177.631 176.870 -0.269 0.000 1.137 88 L CA 0.234 54.812 54.840 -0.437 0.000 0.863 88 L CB -0.233 41.451 42.059 -0.626 0.000 0.985 88 L HN 0.259 nan 8.230 nan 0.000 0.451 89 K N 0.330 120.603 120.400 -0.211 0.000 3.069 89 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 89 K C -0.005 176.525 176.600 -0.117 0.000 1.082 89 K CA 0.709 56.913 56.287 -0.138 0.000 0.782 89 K CB -2.292 30.146 32.500 -0.104 0.000 1.230 89 K HN 0.337 nan 8.250 nan 0.000 0.488 90 I N 1.255 121.744 120.570 -0.136 0.000 2.683 90 I HA -0.100 4.070 4.170 -0.000 0.000 0.286 90 I C 1.607 177.674 176.117 -0.083 0.000 1.175 90 I CA 0.656 61.907 61.300 -0.083 0.000 1.429 90 I CB 0.359 38.326 38.000 -0.055 0.000 1.371 90 I HN 0.134 nan 8.210 nan 0.000 0.569 91 E N 4.590 124.714 120.200 -0.127 0.000 2.481 91 E HA 0.122 4.472 4.350 -0.000 0.000 0.198 91 E C -0.576 175.744 176.600 -0.466 0.000 1.027 91 E CA 0.175 56.400 56.400 -0.293 0.000 0.900 91 E CB 0.393 29.863 29.700 -0.384 0.000 0.993 91 E HN 0.498 nan 8.360 nan 0.000 0.482 92 H N 0.186 119.325 119.070 0.116 0.000 2.840 92 H HA 0.386 4.942 4.556 -0.000 0.000 0.340 92 H C -0.658 174.800 175.328 0.217 0.000 1.004 92 H CA -0.496 55.689 56.048 0.229 0.000 1.288 92 H CB 1.327 31.247 29.762 0.264 0.000 1.607 92 H HN -0.050 nan 8.280 nan 0.000 0.522 93 I N 4.744 125.491 120.570 0.294 0.000 2.406 93 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 93 I C -0.076 176.093 176.117 0.088 0.000 0.999 93 I CA -0.572 60.827 61.300 0.165 0.000 1.124 93 I CB 1.828 39.864 38.000 0.060 0.000 1.289 93 I HN 0.312 nan 8.210 nan 0.000 0.441 94 I N 6.751 127.273 120.570 -0.079 0.000 2.406 94 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 94 I C -0.274 175.524 176.117 -0.532 0.000 0.999 94 I CA -0.513 60.511 61.300 -0.460 0.000 1.124 94 I CB 1.933 39.458 38.000 -0.791 0.000 1.289 94 I HN 0.356 nan 8.210 nan 0.000 0.441 95 I N 5.525 125.809 120.570 -0.476 0.000 2.315 95 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 95 I C -0.359 175.489 176.117 -0.449 0.000 1.006 95 I CA -0.301 60.772 61.300 -0.378 0.000 1.265 95 I CB 1.355 39.251 38.000 -0.174 0.000 1.387 95 I HN 0.567 nan 8.210 nan 0.000 0.475 96 C N 6.580 125.580 119.300 -0.500 0.000 2.271 96 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 96 C C 0.884 175.896 174.990 0.037 0.000 1.245 96 C CA -0.280 58.586 59.018 -0.254 0.000 1.548 96 C CB -0.341 27.150 27.740 -0.414 0.000 2.214 96 C HN 0.962 nan 8.230 nan 0.000 0.477 97 G N 3.393 112.277 108.800 0.139 0.000 2.563 97 G HA2 0.648 4.608 3.960 -0.000 0.000 0.283 97 G HA3 0.648 4.608 3.960 -0.000 0.000 0.283 97 G C -0.852 174.284 174.900 0.393 0.000 1.309 97 G CA -0.157 45.089 45.100 0.243 0.000 1.022 97 G HN 1.074 nan 8.290 nan 0.000 0.501 98 H N -3.461 115.716 119.070 0.178 0.000 3.037 98 H HA 0.590 5.146 4.556 -0.000 0.000 0.336 98 H C -0.135 175.274 175.328 0.134 0.000 1.323 98 H CA -0.498 55.677 56.048 0.212 0.000 1.159 98 H CB 0.851 30.793 29.762 0.300 0.000 1.882 98 H HN 0.714 nan 8.280 nan 0.000 0.535 99 T N -0.553 113.974 114.554 -0.045 0.000 2.828 99 T HA 0.108 4.458 4.350 -0.000 0.000 0.290 99 T C 0.620 175.203 174.700 -0.195 0.000 1.019 99 T CA -0.052 61.979 62.100 -0.116 0.000 1.031 99 T CB 0.409 69.243 68.868 -0.056 0.000 1.001 99 T HN 1.056 nan 8.240 nan 0.000 0.531 100 N N -0.525 118.122 118.700 -0.089 0.000 2.699 100 N HA -0.210 4.530 4.740 -0.000 0.000 0.256 100 N C -0.383 175.060 175.510 -0.111 0.000 0.993 100 N CA -0.077 52.944 53.050 -0.049 0.000 0.759 100 N CB -1.199 37.247 38.487 -0.068 0.000 0.906 100 N HN 0.849 nan 8.380 nan 0.000 0.541 101 C N 1.105 120.336 119.300 -0.116 0.000 2.555 101 C HA 0.404 4.864 4.460 -0.000 0.000 0.385 101 C C 2.244 177.311 174.990 0.129 0.000 1.296 101 C CA 0.156 59.086 59.018 -0.147 0.000 1.757 101 C CB -0.565 27.079 27.740 -0.161 0.000 2.445 101 C HN 0.661 nan 8.230 nan 0.000 0.571 102 G N 4.696 113.564 108.800 0.114 0.000 2.469 102 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 102 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 102 G C 1.597 176.587 174.900 0.150 0.000 1.150 102 G CA 1.138 46.303 45.100 0.109 0.000 0.763 102 G HN 1.021 nan 8.290 nan 0.000 0.561 103 G N 0.908 109.806 108.800 0.162 0.000 2.404 103 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 103 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 103 G C 1.680 176.664 174.900 0.140 0.000 1.174 103 G CA 0.857 46.057 45.100 0.166 0.000 0.780 103 G HN 0.326 nan 8.290 nan 0.000 0.537 104 I N 0.746 121.379 120.570 0.104 0.000 2.179 104 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 104 I C 2.443 178.527 176.117 -0.054 0.000 1.088 104 I CA 1.266 62.571 61.300 0.008 0.000 1.357 104 I CB -1.364 36.601 38.000 -0.059 0.000 1.051 104 I HN 0.263 nan 8.210 nan 0.000 0.409 105 H N 0.753 119.804 119.070 -0.032 0.000 2.319 105 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 105 H C 2.260 177.588 175.328 -0.001 0.000 1.092 105 H CA 1.760 57.786 56.048 -0.036 0.000 1.302 105 H CB 0.072 29.818 29.762 -0.027 0.000 1.373 105 H HN 0.319 nan 8.280 nan 0.000 0.497 106 A N 1.196 124.108 122.820 0.153 0.000 1.933 106 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 106 A C 2.682 180.332 177.584 0.111 0.000 1.175 106 A CA 1.609 53.718 52.037 0.120 0.000 0.628 106 A CB -0.744 18.327 19.000 0.120 0.000 0.814 106 A HN 0.452 nan 8.150 nan 0.000 0.444 107 A N -0.842 122.041 122.820 0.105 0.000 1.933 107 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 107 A C 2.172 179.836 177.584 0.134 0.000 1.175 107 A CA 1.723 53.833 52.037 0.122 0.000 0.628 107 A CB -0.451 18.617 19.000 0.113 0.000 0.814 107 A HN 0.526 nan 8.150 nan 0.000 0.444 108 M N -0.518 119.096 119.600 0.024 0.000 2.506 108 M HA 0.151 4.631 4.480 -0.000 0.000 0.260 108 M C 1.130 177.493 176.300 0.106 0.000 1.104 108 M CA 0.276 55.548 55.300 -0.046 0.000 1.112 108 M CB -0.164 32.203 32.600 -0.389 0.000 1.401 108 M HN 0.419 nan 8.290 nan 0.000 0.473 109 A N 0.164 123.045 122.820 0.102 0.000 2.313 109 A HA 0.095 4.415 4.320 -0.000 0.000 0.261 109 A C 0.272 177.937 177.584 0.136 0.000 1.090 109 A CA -0.187 51.917 52.037 0.113 0.000 0.807 109 A CB 0.271 19.327 19.000 0.093 0.000 1.055 109 A HN 0.211 nan 8.150 nan 0.000 0.492 110 D N -0.579 119.889 120.400 0.114 0.000 2.369 110 D HA 0.133 4.773 4.640 -0.000 0.000 0.211 110 D C -0.079 176.265 176.300 0.074 0.000 1.077 110 D CA 0.397 54.458 54.000 0.100 0.000 0.842 110 D CB 0.065 40.919 40.800 0.090 0.000 0.947 110 D HN 0.504 nan 8.370 nan 0.000 0.509 111 K N 0.677 121.119 120.400 0.070 0.000 2.326 111 K HA 0.190 4.510 4.320 -0.000 0.000 0.275 111 K C -0.612 176.023 176.600 0.057 0.000 1.018 111 K CA -0.058 56.263 56.287 0.057 0.000 0.962 111 K CB 0.786 33.318 32.500 0.053 0.000 0.953 111 K HN -0.053 nan 8.250 nan 0.000 0.475 112 D N 2.473 122.901 120.400 0.047 0.000 2.313 112 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 112 D C 0.264 176.590 176.300 0.045 0.000 1.142 112 D CA -0.101 53.927 54.000 0.047 0.000 0.847 112 D CB 0.686 41.509 40.800 0.038 0.000 1.082 112 D HN 0.310 nan 8.370 nan 0.000 0.480 113 L N 2.316 123.570 121.223 0.052 0.000 2.640 113 L HA 0.356 4.696 4.340 -0.000 0.000 0.230 113 L C 1.345 178.242 176.870 0.045 0.000 1.123 113 L CA -0.160 54.710 54.840 0.049 0.000 0.900 113 L CB -0.548 41.547 42.059 0.059 0.000 1.146 113 L HN 0.684 nan 8.230 nan 0.000 0.484 114 G N 0.538 109.365 108.800 0.046 0.000 2.475 114 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.223 114 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.223 114 G C 0.214 175.147 174.900 0.055 0.000 1.201 114 G CA -0.005 45.121 45.100 0.042 0.000 0.962 114 G HN -0.012 nan 8.290 nan 0.000 0.586 115 L N 0.247 121.501 121.223 0.051 0.000 2.079 115 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 115 L C 2.727 179.658 176.870 0.102 0.000 1.081 115 L CA 2.968 57.848 54.840 0.067 0.000 0.752 115 L CB -0.564 41.525 42.059 0.050 0.000 0.896 115 L HN 0.780 nan 8.230 nan 0.000 0.433 116 I N -0.061 120.564 120.570 0.092 0.000 2.335 116 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 116 I C 2.054 178.288 176.117 0.196 0.000 1.129 116 I CA 1.290 62.673 61.300 0.137 0.000 1.402 116 I CB -0.649 37.404 38.000 0.087 0.000 1.069 116 I HN 0.370 nan 8.210 nan 0.000 0.424 117 N N 1.184 119.967 118.700 0.138 0.000 2.149 117 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 117 N C 1.531 177.118 175.510 0.128 0.000 1.019 117 N CA 1.386 54.512 53.050 0.126 0.000 0.857 117 N CB -0.540 37.999 38.487 0.086 0.000 0.997 117 N HN 0.511 nan 8.380 nan 0.000 0.426 118 N N -0.337 118.444 118.700 0.135 0.000 2.188 118 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 118 N C 1.622 177.233 175.510 0.169 0.000 1.018 118 N CA 0.553 53.670 53.050 0.112 0.000 0.858 118 N CB -0.351 38.205 38.487 0.116 0.000 0.989 118 N HN 0.476 nan 8.380 nan 0.000 0.426 119 W N 2.338 123.690 121.300 0.086 0.000 2.338 119 W HA -0.068 4.592 4.660 -0.000 0.000 0.304 119 W C 1.424 178.041 176.519 0.164 0.000 1.212 119 W CA 0.773 58.205 57.345 0.144 0.000 1.264 119 W CB -0.092 29.432 29.460 0.106 0.000 1.142 119 W HN 0.023 nan 8.180 nan 0.000 0.512 120 L N 0.447 121.812 121.223 0.236 0.000 2.478 120 L HA -0.143 4.197 4.340 -0.000 0.000 0.223 120 L C 2.381 179.291 176.870 0.066 0.000 1.140 120 L CA 0.127 55.059 54.840 0.154 0.000 0.842 120 L CB -0.759 41.415 42.059 0.192 0.000 0.953 120 L HN -0.061 nan 8.230 nan 0.000 0.452 121 L N -0.680 120.538 121.223 -0.009 0.000 2.187 121 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 121 L C 2.690 179.471 176.870 -0.149 0.000 1.100 121 L CA 0.909 55.695 54.840 -0.089 0.000 0.765 121 L CB -0.682 41.278 42.059 -0.164 0.000 0.904 121 L HN 0.403 nan 8.230 nan 0.000 0.437 122 H N -0.396 118.626 119.070 -0.080 0.000 2.387 122 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 122 H C 2.290 177.603 175.328 -0.024 0.000 1.090 122 H CA 1.272 57.257 56.048 -0.105 0.000 1.332 122 H CB 0.225 29.835 29.762 -0.253 0.000 1.386 122 H HN 0.259 nan 8.280 nan 0.000 0.516 123 I N 0.847 121.481 120.570 0.107 0.000 2.353 123 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 123 I C 2.389 178.637 176.117 0.218 0.000 1.119 123 I CA 0.861 62.242 61.300 0.135 0.000 1.417 123 I CB -0.679 37.389 38.000 0.113 0.000 1.078 123 I HN 0.167 nan 8.210 nan 0.000 0.421 124 R N 0.668 121.298 120.500 0.216 0.000 2.120 124 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 124 R C 1.784 178.230 176.300 0.244 0.000 1.123 124 R CA 1.262 57.545 56.100 0.305 0.000 0.975 124 R CB -0.218 30.204 30.300 0.203 0.000 0.866 124 R HN 0.374 nan 8.270 nan 0.000 0.446 125 D N 0.792 121.282 120.400 0.150 0.000 2.117 125 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 125 D C 1.898 178.350 176.300 0.254 0.000 0.987 125 D CA 1.077 55.167 54.000 0.149 0.000 0.829 125 D CB -0.121 40.727 40.800 0.079 0.000 0.961 125 D HN 0.216 nan 8.370 nan 0.000 0.460 126 I N -0.014 120.714 120.570 0.263 0.000 2.226 126 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 126 I C 2.354 178.731 176.117 0.434 0.000 1.100 126 I CA 0.580 62.075 61.300 0.326 0.000 1.374 126 I CB -0.174 37.989 38.000 0.271 0.000 1.057 126 I HN 0.121 nan 8.210 nan 0.000 0.413 127 W N 1.861 123.269 121.300 0.179 0.000 2.318 127 W HA -0.317 4.343 4.660 -0.000 0.000 0.313 127 W C 2.382 179.000 176.519 0.164 0.000 1.221 127 W CA 1.396 58.833 57.345 0.153 0.000 1.266 127 W CB -1.123 28.403 29.460 0.109 0.000 1.150 127 W HN 0.170 nan 8.180 nan 0.000 0.496 128 F N 1.714 121.729 119.950 0.108 0.000 2.102 128 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 128 F C 2.678 178.489 175.800 0.018 0.000 1.105 128 F CA 2.975 60.945 58.000 -0.049 0.000 1.239 128 F CB -0.744 38.201 39.000 -0.091 0.000 0.991 128 F HN -0.141 nan 8.300 nan 0.000 0.474 129 K N -0.742 119.753 120.400 0.157 0.000 2.127 129 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 129 K C 0.644 177.050 176.600 -0.323 0.000 1.047 129 K CA 1.782 58.028 56.287 -0.068 0.000 0.927 129 K CB -0.324 32.154 32.500 -0.037 0.000 0.716 129 K HN 0.424 nan 8.250 nan 0.000 0.450 130 H N -1.351 117.754 119.070 0.059 0.000 2.481 130 H HA 0.130 4.686 4.556 -0.000 0.000 0.273 130 H C 1.184 176.551 175.328 0.064 0.000 1.145 130 H CA 0.215 56.297 56.048 0.057 0.000 0.964 130 H CB 0.865 30.680 29.762 0.088 0.000 1.722 130 H HN 0.368 nan 8.280 nan 0.000 0.573 131 G N 0.227 109.023 108.800 -0.007 0.000 2.446 131 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 131 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 131 G C 1.492 176.415 174.900 0.039 0.000 1.168 131 G CA 0.558 45.627 45.100 -0.051 0.000 0.771 131 G HN 0.471 nan 8.290 nan 0.000 0.551 132 H N 0.051 119.084 119.070 -0.060 0.000 2.326 132 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 132 H C 2.579 177.916 175.328 0.015 0.000 1.081 132 H CA 1.554 57.584 56.048 -0.031 0.000 1.334 132 H CB -0.089 29.644 29.762 -0.049 0.000 1.385 132 H HN 0.258 nan 8.280 nan 0.000 0.504 133 L N 1.166 122.458 121.223 0.115 0.000 2.012 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 133 L C 2.316 179.199 176.870 0.022 0.000 1.073 133 L CA 1.543 56.420 54.840 0.061 0.000 0.748 133 L CB -0.901 41.220 42.059 0.103 0.000 0.891 133 L HN 0.256 nan 8.230 nan 0.000 0.431 134 L N -0.644 120.630 121.223 0.085 0.000 2.313 134 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 134 L C 2.375 179.304 176.870 0.098 0.000 1.119 134 L CA 0.722 55.618 54.840 0.094 0.000 0.809 134 L CB -1.009 41.163 42.059 0.188 0.000 0.933 134 L HN 0.464 nan 8.230 nan 0.000 0.449 135 G N -0.041 108.798 108.800 0.066 0.000 2.598 135 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 135 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 135 G C 1.541 176.425 174.900 -0.026 0.000 1.131 135 G CA 0.139 45.259 45.100 0.034 0.000 0.785 135 G HN 0.321 nan 8.290 nan 0.000 0.539 136 K N -0.914 119.448 120.400 -0.063 0.000 2.459 136 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 136 K C -0.168 176.412 176.600 -0.033 0.000 1.030 136 K CA -0.048 56.199 56.287 -0.067 0.000 1.026 136 K CB 0.206 32.654 32.500 -0.087 0.000 0.809 136 K HN 0.142 nan 8.250 nan 0.000 0.504 137 L N 0.002 121.214 121.223 -0.019 0.000 2.322 137 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 137 L C 0.510 177.372 176.870 -0.013 0.000 1.012 137 L CA -0.829 53.998 54.840 -0.022 0.000 0.815 137 L CB 1.395 43.431 42.059 -0.038 0.000 1.295 137 L HN -0.051 nan 8.230 nan 0.000 0.438 138 S N 0.772 116.461 115.700 -0.018 0.000 2.614 138 S HA 0.363 4.833 4.470 -0.000 0.000 0.265 138 S C -1.908 172.672 174.600 -0.033 0.000 1.303 138 S CA -0.754 57.438 58.200 -0.013 0.000 1.000 138 S CB 0.734 63.928 63.200 -0.011 0.000 0.935 138 S HN 0.526 nan 8.310 nan 0.000 0.551 139 P HA -0.110 nan 4.420 nan 0.000 0.216 139 P C 1.403 178.646 177.300 -0.095 0.000 1.150 139 P CA 1.331 64.393 63.100 -0.063 0.000 0.837 139 P CB 0.029 31.718 31.700 -0.018 0.000 0.786 140 E N 0.079 120.253 120.200 -0.043 0.000 2.017 140 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 140 E C 1.719 178.282 176.600 -0.061 0.000 0.997 140 E CA 1.203 57.589 56.400 -0.023 0.000 0.804 140 E CB -0.161 29.542 29.700 0.004 0.000 0.757 140 E HN -0.059 nan 8.360 nan 0.000 0.448 141 K N 0.642 121.007 120.400 -0.057 0.000 2.211 141 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 141 K C 2.171 178.709 176.600 -0.104 0.000 1.050 141 K CA 0.817 57.064 56.287 -0.066 0.000 0.945 141 K CB -0.383 32.089 32.500 -0.047 0.000 0.732 141 K HN 0.179 nan 8.250 nan 0.000 0.451 142 R N 0.839 121.259 120.500 -0.132 0.000 2.081 142 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 142 R C 2.106 178.239 176.300 -0.277 0.000 1.131 142 R CA 1.470 57.453 56.100 -0.195 0.000 0.960 142 R CB -0.167 29.999 30.300 -0.223 0.000 0.856 142 R HN 0.135 nan 8.270 nan 0.000 0.436 143 A N 1.282 123.914 122.820 -0.313 0.000 1.902 143 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 143 A C 1.584 179.021 177.584 -0.246 0.000 1.181 143 A CA 1.863 53.666 52.037 -0.391 0.000 0.623 143 A CB -0.503 18.113 19.000 -0.638 0.000 0.818 143 A HN 0.442 nan 8.150 nan 0.000 0.443 144 D N -0.826 119.478 120.400 -0.159 0.000 2.117 144 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 144 D C 1.772 178.015 176.300 -0.096 0.000 0.987 144 D CA 1.764 55.706 54.000 -0.098 0.000 0.829 144 D CB -0.412 40.349 40.800 -0.064 0.000 0.961 144 D HN 0.435 nan 8.370 nan 0.000 0.460 145 M N 0.270 119.804 119.600 -0.110 0.000 2.200 145 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 145 M C 1.728 177.956 176.300 -0.120 0.000 1.066 145 M CA 0.861 56.100 55.300 -0.101 0.000 1.127 145 M CB -0.354 32.190 32.600 -0.094 0.000 1.379 145 M HN 0.033 nan 8.290 nan 0.000 0.420 146 L N -0.275 120.852 121.223 -0.159 0.000 2.131 146 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 146 L C 1.902 178.710 176.870 -0.104 0.000 1.092 146 L CA 2.028 56.775 54.840 -0.155 0.000 0.759 146 L CB -1.252 40.655 42.059 -0.252 0.000 0.903 146 L HN 0.375 nan 8.230 nan 0.000 0.435 147 T N -0.450 114.043 114.554 -0.101 0.000 2.746 147 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 147 T C 1.878 176.569 174.700 -0.016 0.000 1.039 147 T CA 1.905 63.974 62.100 -0.052 0.000 1.142 147 T CB -0.113 68.719 68.868 -0.060 0.000 0.866 147 T HN 0.368 nan 8.240 nan 0.000 0.444 148 K N 0.513 120.895 120.400 -0.030 0.000 2.031 148 K HA 0.145 4.465 4.320 -0.000 0.000 0.205 148 K C 2.238 178.824 176.600 -0.023 0.000 1.049 148 K CA 0.926 57.207 56.287 -0.010 0.000 0.939 148 K CB -0.233 32.254 32.500 -0.021 0.000 0.717 148 K HN 0.276 nan 8.250 nan 0.000 0.438 149 I N 1.626 122.148 120.570 -0.080 0.000 2.286 149 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 149 I C 2.204 178.305 176.117 -0.026 0.000 1.115 149 I CA 1.018 62.237 61.300 -0.134 0.000 1.392 149 I CB -0.343 37.467 38.000 -0.316 0.000 1.065 149 I HN 0.244 nan 8.210 nan 0.000 0.418 150 N N 0.882 119.583 118.700 0.002 0.000 2.069 150 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 150 N C 1.746 177.295 175.510 0.066 0.000 1.031 150 N CA 1.493 54.573 53.050 0.049 0.000 0.852 150 N CB -0.178 38.334 38.487 0.042 0.000 1.018 150 N HN 0.076 nan 8.380 nan 0.000 0.423 151 V N 0.667 120.616 119.914 0.059 0.000 2.295 151 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 151 V C 2.407 178.554 176.094 0.089 0.000 1.049 151 V CA 1.887 64.225 62.300 0.065 0.000 1.024 151 V CB -1.235 30.631 31.823 0.071 0.000 0.648 151 V HN 0.506 nan 8.190 nan 0.000 0.447 152 A N -0.455 122.430 122.820 0.109 0.000 1.908 152 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 152 A C 2.196 179.950 177.584 0.282 0.000 1.181 152 A CA 1.814 53.961 52.037 0.183 0.000 0.627 152 A CB -0.427 18.655 19.000 0.136 0.000 0.818 152 A HN 0.554 nan 8.150 nan 0.000 0.445 153 E N -0.310 120.041 120.200 0.252 0.000 2.106 153 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 153 E C 2.147 178.848 176.600 0.168 0.000 0.984 153 E CA 1.006 57.563 56.400 0.261 0.000 0.806 153 E CB -0.270 29.575 29.700 0.241 0.000 0.750 153 E HN 0.625 nan 8.360 nan 0.000 0.458 154 Q N 0.285 120.147 119.800 0.104 0.000 2.172 154 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 154 Q C 2.472 178.496 176.000 0.040 0.000 0.964 154 Q CA 0.553 56.379 55.803 0.040 0.000 0.855 154 Q CB -0.476 28.271 28.738 0.015 0.000 0.918 154 Q HN 0.166 nan 8.270 nan 0.000 0.444 155 V N 0.529 120.489 119.914 0.077 0.000 2.407 155 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 155 V C 2.068 178.234 176.094 0.120 0.000 1.055 155 V CA 1.644 63.990 62.300 0.076 0.000 1.049 155 V CB -0.761 31.120 31.823 0.096 0.000 0.662 155 V HN 0.226 nan 8.190 nan 0.000 0.455 156 Y N 2.015 122.305 120.300 -0.017 0.000 2.145 156 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 156 Y C 2.535 178.389 175.900 -0.075 0.000 1.145 156 Y CA 1.756 59.784 58.100 -0.120 0.000 1.148 156 Y CB -0.524 37.680 38.460 -0.426 0.000 0.981 156 Y HN 0.289 nan 8.280 nan 0.000 0.507 157 N N 0.252 118.922 118.700 -0.050 0.000 2.137 157 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 157 N C 1.853 177.309 175.510 -0.089 0.000 1.017 157 N CA 1.496 54.510 53.050 -0.060 0.000 0.859 157 N CB -0.769 37.686 38.487 -0.053 0.000 1.002 157 N HN 0.411 nan 8.380 nan 0.000 0.428 158 L N 0.494 121.669 121.223 -0.080 0.000 2.056 158 L HA 0.103 4.442 4.340 -0.000 0.000 0.207 158 L C 1.892 178.666 176.870 -0.160 0.000 1.078 158 L CA 1.651 56.428 54.840 -0.104 0.000 0.749 158 L CB -1.014 40.999 42.059 -0.076 0.000 0.901 158 L HN 0.135 nan 8.230 nan 0.000 0.433 159 G N -1.235 107.496 108.800 -0.116 0.000 2.744 159 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.211 159 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.211 159 G C 1.535 176.359 174.900 -0.127 0.000 1.143 159 G CA 0.156 45.197 45.100 -0.098 0.000 0.788 159 G HN 0.404 nan 8.290 nan 0.000 0.534 160 R N 0.467 120.838 120.500 -0.214 0.000 2.300 160 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 160 R C 1.032 177.215 176.300 -0.194 0.000 0.920 160 R CA 0.389 56.351 56.100 -0.229 0.000 1.046 160 R CB 0.048 30.137 30.300 -0.353 0.000 0.984 160 R HN 0.339 nan 8.270 nan 0.000 0.493 161 T N -1.023 113.417 114.554 -0.190 0.000 2.903 161 T HA -0.035 4.315 4.350 -0.000 0.000 0.314 161 T C 1.570 176.161 174.700 -0.182 0.000 1.078 161 T CA 0.006 62.002 62.100 -0.173 0.000 1.114 161 T CB 1.559 70.323 68.868 -0.173 0.000 0.987 161 T HN 0.168 nan 8.240 nan 0.000 0.548 162 S N 2.333 117.942 115.700 -0.152 0.000 2.383 162 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 162 S C 1.905 176.412 174.600 -0.155 0.000 1.030 162 S CA 1.066 59.186 58.200 -0.133 0.000 1.002 162 S CB -0.929 62.206 63.200 -0.109 0.000 0.829 162 S HN 0.725 nan 8.310 nan 0.000 0.467 163 I N 1.181 121.645 120.570 -0.175 0.000 2.202 163 I HA -0.110 4.059 4.170 -0.000 0.000 0.242 163 I C 2.481 178.441 176.117 -0.262 0.000 1.091 163 I CA 1.069 62.258 61.300 -0.184 0.000 1.368 163 I CB -0.418 37.480 38.000 -0.171 0.000 1.058 163 I HN 0.214 nan 8.210 nan 0.000 0.410 164 V N 0.769 120.466 119.914 -0.362 0.000 2.407 164 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 164 V C 2.412 178.062 176.094 -0.739 0.000 1.041 164 V CA 1.512 63.426 62.300 -0.643 0.000 1.040 164 V CB -0.672 30.693 31.823 -0.762 0.000 0.671 164 V HN 0.345 nan 8.190 nan 0.000 0.455 165 K N 0.393 120.544 120.400 -0.414 0.000 2.063 165 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 165 K C 2.369 178.936 176.600 -0.055 0.000 1.048 165 K CA 1.849 58.059 56.287 -0.129 0.000 0.928 165 K CB -0.425 32.051 32.500 -0.041 0.000 0.713 165 K HN 0.412 nan 8.250 nan 0.000 0.442 166 S N 1.073 116.708 115.700 -0.108 0.000 2.383 166 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 166 S C 2.188 176.756 174.600 -0.053 0.000 1.026 166 S CA 1.048 59.212 58.200 -0.059 0.000 0.981 166 S CB -0.190 62.968 63.200 -0.070 0.000 0.818 166 S HN 0.427 nan 8.310 nan 0.000 0.472 167 A N 1.468 124.208 122.820 -0.133 0.000 1.883 167 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 167 A C 1.880 179.479 177.584 0.025 0.000 1.186 167 A CA 1.416 53.386 52.037 -0.110 0.000 0.624 167 A CB -0.901 17.966 19.000 -0.223 0.000 0.822 167 A HN 0.622 nan 8.150 nan 0.000 0.444 168 W N -0.295 120.982 121.300 -0.038 0.000 2.358 168 W HA -0.065 4.595 4.660 -0.000 0.000 0.303 168 W C 2.233 178.735 176.519 -0.028 0.000 1.208 168 W CA 1.359 58.684 57.345 -0.033 0.000 1.274 168 W CB -1.081 28.359 29.460 -0.033 0.000 1.138 168 W HN 0.528 nan 8.180 nan 0.000 0.515 169 E N 0.885 121.206 120.200 0.202 0.000 2.110 169 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 169 E C 2.156 178.796 176.600 0.067 0.000 0.988 169 E CA 1.768 58.232 56.400 0.107 0.000 0.804 169 E CB -0.274 29.467 29.700 0.069 0.000 0.745 169 E HN 0.335 nan 8.360 nan 0.000 0.458 170 R N -1.199 119.334 120.500 0.054 0.000 2.313 170 R HA 0.161 4.501 4.340 -0.000 0.000 0.199 170 R C 0.946 177.268 176.300 0.037 0.000 0.958 170 R CA 0.790 56.909 56.100 0.032 0.000 1.047 170 R CB -0.028 30.279 30.300 0.012 0.000 0.955 170 R HN 0.149 nan 8.270 nan 0.000 0.481 171 G N 0.941 109.780 108.800 0.065 0.000 2.132 171 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.228 171 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.228 171 G C -0.324 174.611 174.900 0.059 0.000 1.000 171 G CA 0.191 45.326 45.100 0.059 0.000 0.693 171 G HN 0.536 nan 8.290 nan 0.000 0.515 172 Q N 0.205 120.049 119.800 0.072 0.000 2.293 172 Q HA 0.456 4.796 4.340 -0.000 0.000 0.251 172 Q C 0.535 176.596 176.000 0.103 0.000 0.930 172 Q CA -0.472 55.363 55.803 0.052 0.000 0.893 172 Q CB 0.472 29.217 28.738 0.012 0.000 1.215 172 Q HN 0.335 nan 8.270 nan 0.000 0.425 173 K N 4.263 124.696 120.400 0.056 0.000 2.316 173 K HA 0.301 4.621 4.320 -0.000 0.000 0.289 173 K C -1.616 175.007 176.600 0.037 0.000 1.070 173 K CA -0.369 55.953 56.287 0.057 0.000 0.928 173 K CB 0.303 32.809 32.500 0.011 0.000 1.039 173 K HN 0.456 nan 8.250 nan 0.000 0.480 174 L N 3.427 124.733 121.223 0.138 0.000 2.543 174 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 174 L C -1.496 175.529 176.870 0.258 0.000 0.945 174 L CA -0.053 54.854 54.840 0.113 0.000 0.869 174 L CB 2.015 44.101 42.059 0.045 0.000 1.294 174 L HN 0.669 nan 8.230 nan 0.000 0.405 175 S N 4.931 120.717 115.700 0.143 0.000 2.503 175 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 175 S C -0.781 173.827 174.600 0.014 0.000 1.087 175 S CA -0.835 57.451 58.200 0.143 0.000 1.042 175 S CB 1.544 64.880 63.200 0.226 0.000 1.043 175 S HN 0.632 nan 8.310 nan 0.000 0.489 176 L N 3.651 124.789 121.223 -0.142 0.000 2.329 176 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 176 L C -0.188 176.394 176.870 -0.481 0.000 1.014 176 L CA -0.768 53.971 54.840 -0.168 0.000 0.814 176 L CB 1.177 43.247 42.059 0.019 0.000 1.257 176 L HN 0.712 nan 8.230 nan 0.000 0.424 177 H N 1.489 120.496 119.070 -0.106 0.000 2.768 177 H HA 0.538 5.094 4.556 -0.000 0.000 0.371 177 H C -0.488 174.571 175.328 -0.447 0.000 1.151 177 H CA -0.813 55.071 56.048 -0.273 0.000 1.165 177 H CB 2.617 32.059 29.762 -0.533 0.000 1.722 177 H HN 0.755 nan 8.280 nan 0.000 0.543 178 G N 2.081 110.761 108.800 -0.199 0.000 2.730 178 G HA2 0.387 4.347 3.960 -0.000 0.000 0.291 178 G HA3 0.387 4.347 3.960 -0.000 0.000 0.291 178 G C -1.456 173.514 174.900 0.117 0.000 1.456 178 G CA -0.436 44.591 45.100 -0.122 0.000 0.996 178 G HN 0.321 nan 8.290 nan 0.000 0.528 179 W N 1.444 122.751 121.300 0.013 0.000 2.820 179 W HA 0.668 5.328 4.660 -0.000 0.000 0.350 179 W C -0.779 175.775 176.519 0.059 0.000 1.116 179 W CA -1.318 56.050 57.345 0.039 0.000 1.146 179 W CB 1.971 31.453 29.460 0.036 0.000 1.433 179 W HN 0.262 nan 8.180 nan 0.000 0.561 180 V N 2.683 122.804 119.914 0.346 0.000 2.409 180 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 180 V C -0.737 175.552 176.094 0.325 0.000 1.020 180 V CA -0.930 61.537 62.300 0.278 0.000 0.848 180 V CB 1.407 33.330 31.823 0.167 0.000 0.990 180 V HN 0.313 nan 8.190 nan 0.000 0.430 181 F N 4.642 124.741 119.950 0.247 0.000 2.445 181 F HA 0.460 4.987 4.527 -0.000 0.000 0.359 181 F C 0.161 176.065 175.800 0.173 0.000 1.101 181 F CA -0.336 57.801 58.000 0.229 0.000 1.177 181 F CB 0.734 39.895 39.000 0.270 0.000 1.110 181 F HN 0.523 nan 8.300 nan 0.000 0.522 182 D N 5.827 125.871 120.400 -0.592 0.000 2.427 182 D HA 0.191 4.831 4.640 -0.000 0.000 0.226 182 D C 0.704 176.463 176.300 -0.902 0.000 1.076 182 D CA -0.313 53.368 54.000 -0.532 0.000 0.849 182 D CB 1.490 42.149 40.800 -0.234 0.000 1.052 182 D HN 0.398 nan 8.370 nan 0.000 0.515 183 V N 3.788 123.254 119.914 -0.747 0.000 3.078 183 V HA -0.135 3.985 4.120 -0.000 0.000 0.265 183 V C 2.018 177.945 176.094 -0.278 0.000 1.122 183 V CA 0.833 62.843 62.300 -0.483 0.000 1.141 183 V CB -0.581 31.201 31.823 -0.069 0.000 0.735 183 V HN 0.574 nan 8.190 nan 0.000 0.498 184 N N 1.954 120.498 118.700 -0.260 0.000 2.270 184 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 184 N C 1.252 176.613 175.510 -0.248 0.000 1.016 184 N CA 1.814 54.749 53.050 -0.192 0.000 0.870 184 N CB -0.024 38.377 38.487 -0.143 0.000 0.979 184 N HN 0.784 nan 8.380 nan 0.000 0.431 185 D N -2.112 118.063 120.400 -0.375 0.000 2.500 185 D HA 0.168 4.808 4.640 -0.000 0.000 0.218 185 D C 1.132 176.953 176.300 -0.798 0.000 1.140 185 D CA 0.437 54.081 54.000 -0.593 0.000 0.830 185 D CB 0.008 40.377 40.800 -0.717 0.000 1.055 185 D HN 0.143 nan 8.370 nan 0.000 0.512 186 G N -0.127 108.348 108.800 -0.543 0.000 2.179 186 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 186 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 186 G C -0.030 174.851 174.900 -0.032 0.000 0.977 186 G CA 0.065 45.013 45.100 -0.253 0.000 0.641 186 G HN 0.391 nan 8.290 nan 0.000 0.533 187 F N -0.006 119.900 119.950 -0.073 0.000 2.379 187 F HA 0.625 5.152 4.527 -0.000 0.000 0.332 187 F C 1.085 176.901 175.800 0.027 0.000 1.096 187 F CA -1.253 56.740 58.000 -0.012 0.000 1.105 187 F CB 1.061 40.029 39.000 -0.054 0.000 1.189 187 F HN -0.143 nan 8.300 nan 0.000 0.515 188 L N 3.479 124.863 121.223 0.269 0.000 2.281 188 L HA 0.337 4.677 4.340 -0.000 0.000 0.285 188 L C -0.679 176.182 176.870 -0.015 0.000 1.074 188 L CA -0.607 54.326 54.840 0.155 0.000 0.817 188 L CB 1.005 43.057 42.059 -0.011 0.000 1.168 188 L HN 0.320 nan 8.230 nan 0.000 0.434 189 V N 2.386 122.334 119.914 0.057 0.000 2.347 189 V HA 0.162 4.282 4.120 -0.000 0.000 0.280 189 V C -0.072 176.059 176.094 0.061 0.000 1.021 189 V CA -0.773 61.541 62.300 0.023 0.000 0.847 189 V CB 1.505 33.364 31.823 0.059 0.000 0.990 189 V HN 0.607 nan 8.190 nan 0.000 0.444 190 D N 4.052 124.447 120.400 -0.009 0.000 2.390 190 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 190 D C 0.875 177.280 176.300 0.176 0.000 1.144 190 D CA 0.073 54.173 54.000 0.167 0.000 0.880 190 D CB 1.376 42.236 40.800 0.099 0.000 1.182 190 D HN 0.432 nan 8.370 nan 0.000 0.451 191 Q N 2.611 122.552 119.800 0.235 0.000 2.360 191 Q HA 0.183 4.523 4.340 -0.000 0.000 0.202 191 Q C 1.380 177.447 176.000 0.112 0.000 0.915 191 Q CA 0.676 56.563 55.803 0.140 0.000 0.943 191 Q CB 0.837 29.653 28.738 0.130 0.000 1.064 191 Q HN 0.844 nan 8.270 nan 0.000 0.511 192 G N 0.025 108.913 108.800 0.146 0.000 2.258 192 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.233 192 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.233 192 G C 0.228 175.197 174.900 0.115 0.000 1.006 192 G CA 0.132 45.298 45.100 0.110 0.000 0.620 192 G HN 0.215 nan 8.290 nan 0.000 0.511 193 V N 2.757 122.750 119.914 0.132 0.000 2.405 193 V HA 0.680 4.799 4.120 -0.000 0.000 0.264 193 V C 0.462 176.631 176.094 0.126 0.000 1.048 193 V CA 0.321 62.705 62.300 0.140 0.000 0.966 193 V CB 1.379 33.313 31.823 0.185 0.000 1.015 193 V HN 0.436 nan 8.190 nan 0.000 0.477 194 M N 5.175 124.835 119.600 0.100 0.000 2.213 194 M HA 0.711 5.191 4.480 -0.000 0.000 0.286 194 M C -0.884 175.428 176.300 0.020 0.000 1.008 194 M CA -0.399 54.925 55.300 0.039 0.000 0.937 194 M CB 1.834 34.495 32.600 0.102 0.000 1.600 194 M HN 0.680 nan 8.290 nan 0.000 0.450 195 A N 2.971 125.794 122.820 0.004 0.000 2.355 195 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 195 A C 0.397 177.979 177.584 -0.003 0.000 1.094 195 A CA -0.285 51.760 52.037 0.013 0.000 0.764 195 A CB 0.840 19.936 19.000 0.159 0.000 1.230 195 A HN 0.869 nan 8.150 nan 0.000 0.448 196 T N -1.983 112.446 114.554 -0.208 0.000 3.091 196 T HA 0.499 4.849 4.350 -0.000 0.000 0.277 196 T C 0.261 174.372 174.700 -0.982 0.000 0.996 196 T CA 0.555 62.498 62.100 -0.262 0.000 0.897 196 T CB -0.812 67.977 68.868 -0.133 0.000 1.109 196 T HN 1.938 nan 8.240 nan 0.000 0.534 197 S N -0.519 114.209 115.700 -1.619 0.000 2.645 197 S HA 0.530 4.999 4.470 -0.000 0.000 0.268 197 S C 0.151 173.879 174.600 -1.453 0.000 1.110 197 S CA -0.874 56.194 58.200 -1.887 0.000 0.823 197 S CB 1.687 64.420 63.200 -0.778 0.000 1.091 197 S HN 0.031 nan 8.310 nan 0.000 0.466 198 R N 0.834 120.890 120.500 -0.740 0.000 2.115 198 R HA 0.096 4.436 4.340 -0.000 0.000 0.230 198 R C 1.570 177.805 176.300 -0.109 0.000 1.111 198 R CA 2.265 58.273 56.100 -0.154 0.000 0.976 198 R CB -0.932 29.429 30.300 0.103 0.000 0.870 198 R HN 0.782 nan 8.270 nan 0.000 0.445 199 E N -0.876 119.232 120.200 -0.153 0.000 2.047 199 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 199 E C 1.890 178.445 176.600 -0.074 0.000 0.987 199 E CA 2.105 58.456 56.400 -0.083 0.000 0.799 199 E CB -0.614 29.033 29.700 -0.089 0.000 0.752 199 E HN 0.575 nan 8.360 nan 0.000 0.449 200 T N -0.341 114.124 114.554 -0.147 0.000 2.915 200 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 200 T C 1.852 176.538 174.700 -0.023 0.000 1.071 200 T CA 0.862 62.905 62.100 -0.096 0.000 1.132 200 T CB -0.299 68.483 68.868 -0.143 0.000 0.878 200 T HN 0.061 nan 8.240 nan 0.000 0.479 201 L N 1.240 122.449 121.223 -0.024 0.000 2.017 201 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 201 L C 2.628 179.637 176.870 0.232 0.000 1.073 201 L CA 1.860 56.787 54.840 0.144 0.000 0.745 201 L CB -0.764 41.425 42.059 0.217 0.000 0.894 201 L HN 0.075 nan 8.230 nan 0.000 0.432 202 E N -0.090 120.224 120.200 0.190 0.000 2.038 202 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 202 E C 2.275 178.974 176.600 0.165 0.000 1.000 202 E CA 1.519 58.053 56.400 0.223 0.000 0.803 202 E CB -0.303 29.488 29.700 0.152 0.000 0.750 202 E HN 0.430 nan 8.360 nan 0.000 0.448 203 I N 1.269 121.895 120.570 0.093 0.000 2.142 203 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 203 I C 2.473 178.624 176.117 0.056 0.000 1.078 203 I CA 1.513 62.846 61.300 0.056 0.000 1.343 203 I CB -1.570 36.445 38.000 0.025 0.000 1.046 203 I HN 0.043 nan 8.210 nan 0.000 0.405 204 S N 0.042 115.788 115.700 0.076 0.000 2.428 204 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 204 S C 2.097 176.743 174.600 0.076 0.000 1.014 204 S CA 0.593 58.833 58.200 0.067 0.000 0.957 204 S CB -1.078 62.167 63.200 0.075 0.000 0.784 204 S HN 0.470 nan 8.310 nan 0.000 0.499 205 Y N 2.957 123.259 120.300 0.003 0.000 2.114 205 Y HA -0.055 4.495 4.550 -0.000 0.000 0.284 205 Y C 2.493 178.336 175.900 -0.095 0.000 1.143 205 Y CA 1.588 59.646 58.100 -0.070 0.000 1.135 205 Y CB -0.423 37.914 38.460 -0.205 0.000 0.980 205 Y HN 0.082 nan 8.280 nan 0.000 0.499 206 R N 0.057 120.453 120.500 -0.173 0.000 2.081 206 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 206 R C 1.952 178.139 176.300 -0.187 0.000 1.131 206 R CA 1.487 57.452 56.100 -0.225 0.000 0.960 206 R CB -0.428 29.847 30.300 -0.043 0.000 0.856 206 R HN 0.374 nan 8.270 nan 0.000 0.436 207 N N 0.693 119.331 118.700 -0.103 0.000 2.120 207 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 207 N C 1.621 177.074 175.510 -0.095 0.000 1.024 207 N CA 1.675 54.681 53.050 -0.072 0.000 0.852 207 N CB -0.371 38.099 38.487 -0.027 0.000 1.003 207 N HN 0.243 nan 8.380 nan 0.000 0.424 208 A N 0.978 123.726 122.820 -0.121 0.000 1.897 208 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 208 A C 2.051 179.542 177.584 -0.154 0.000 1.181 208 A CA 0.782 52.757 52.037 -0.104 0.000 0.620 208 A CB -0.371 18.593 19.000 -0.061 0.000 0.821 208 A HN 0.084 nan 8.150 nan 0.000 0.443 209 I N 0.365 120.767 120.570 -0.280 0.000 2.127 209 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 209 I C 2.973 179.014 176.117 -0.127 0.000 1.075 209 I CA 1.376 62.534 61.300 -0.236 0.000 1.334 209 I CB -1.727 36.073 38.000 -0.334 0.000 1.040 209 I HN 0.354 nan 8.210 nan 0.000 0.405 210 A N 0.652 123.398 122.820 -0.123 0.000 1.892 210 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 210 A C 2.573 180.126 177.584 -0.051 0.000 1.188 210 A CA 2.236 54.231 52.037 -0.070 0.000 0.631 210 A CB -0.767 18.194 19.000 -0.065 0.000 0.822 210 A HN 0.389 nan 8.150 nan 0.000 0.447 211 R N -0.465 120.002 120.500 -0.056 0.000 2.080 211 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 211 R C 1.994 178.272 176.300 -0.036 0.000 1.137 211 R CA 1.641 57.718 56.100 -0.038 0.000 0.943 211 R CB -0.407 29.873 30.300 -0.033 0.000 0.846 211 R HN 0.487 nan 8.270 nan 0.000 0.431 212 L N 0.494 121.686 121.223 -0.051 0.000 2.261 212 L HA -0.114 4.226 4.340 -0.000 0.000 0.216 212 L C 1.690 178.536 176.870 -0.040 0.000 1.114 212 L CA 1.268 56.077 54.840 -0.052 0.000 0.777 212 L CB -0.292 41.717 42.059 -0.083 0.000 0.910 212 L HN 0.271 nan 8.230 nan 0.000 0.440 213 S N -0.556 115.127 115.700 -0.028 0.000 2.593 213 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 213 S C 0.851 175.453 174.600 0.004 0.000 0.966 213 S CA -0.148 58.051 58.200 -0.001 0.000 0.914 213 S CB -0.038 63.174 63.200 0.019 0.000 0.776 213 S HN 0.197 nan 8.310 nan 0.000 0.523 214 I N 2.636 123.202 120.570 -0.007 0.000 2.379 214 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 214 I C -0.054 176.060 176.117 -0.005 0.000 1.063 214 I CA 0.118 61.415 61.300 -0.004 0.000 1.351 214 I CB 0.387 38.382 38.000 -0.008 0.000 1.410 214 I HN 0.071 nan 8.210 nan 0.000 0.505 215 L N 0.000 121.223 121.223 -0.000 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 215 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502