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 3e2w_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXQTPHYLWI 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 RLSILD 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 1.765 122.167 120.400 0.003 0.000 2.182 2 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 2 D C 1.742 178.047 176.300 0.008 0.000 0.986 2 D CA 1.345 55.346 54.000 0.002 0.000 0.847 2 D CB 0.093 40.891 40.800 -0.003 0.000 0.942 2 D HN 0.412 nan 8.370 nan 0.000 0.467 3 K N 0.086 120.490 120.400 0.008 0.000 2.211 3 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 3 K C 1.633 178.246 176.600 0.021 0.000 1.050 3 K CA 0.579 56.870 56.287 0.006 0.000 0.945 3 K CB 0.172 32.671 32.500 -0.002 0.000 0.732 3 K HN 0.206 nan 8.250 nan 0.000 0.451 4 I N 1.337 121.934 120.570 0.044 0.000 2.584 4 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 4 I C 1.764 177.989 176.117 0.180 0.000 1.145 4 I CA 1.225 62.584 61.300 0.099 0.000 1.462 4 I CB -0.535 37.533 38.000 0.112 0.000 1.102 4 I HN 0.105 nan 8.210 nan 0.000 0.433 5 K N 0.398 120.861 120.400 0.104 0.000 2.057 5 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 5 K C 2.060 178.711 176.600 0.086 0.000 1.050 5 K CA 0.953 57.289 56.287 0.081 0.000 0.935 5 K CB -0.047 32.456 32.500 0.004 0.000 0.715 5 K HN 0.231 nan 8.250 nan 0.000 0.439 6 Q N 0.548 120.378 119.800 0.050 0.000 2.230 6 Q HA -0.059 4.280 4.340 -0.000 0.000 0.202 6 Q C 2.152 178.173 176.000 0.035 0.000 0.963 6 Q CA 0.814 56.634 55.803 0.028 0.000 0.866 6 Q CB -0.089 28.655 28.738 0.009 0.000 0.931 6 Q HN 0.208 nan 8.270 nan 0.000 0.452 7 L N -0.381 120.864 121.223 0.037 0.000 2.012 7 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 7 L C 2.019 178.856 176.870 -0.054 0.000 1.073 7 L CA 1.621 56.438 54.840 -0.039 0.000 0.748 7 L CB -0.609 41.392 42.059 -0.096 0.000 0.891 7 L HN 0.108 nan 8.230 nan 0.000 0.431 8 F N -1.059 118.880 119.950 -0.019 0.000 2.171 8 F HA -0.236 4.291 4.527 0.000 0.000 0.300 8 F C 2.389 178.180 175.800 -0.013 0.000 1.090 8 F CA 1.198 59.201 58.000 0.005 0.000 1.293 8 F CB -0.781 38.190 39.000 -0.049 0.000 1.013 8 F HN 0.117 nan 8.300 nan 0.000 0.486 9 A N 0.359 123.223 122.820 0.074 0.000 1.873 9 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 9 A C 2.042 179.698 177.584 0.120 0.000 1.186 9 A CA 1.896 53.932 52.037 -0.001 0.000 0.616 9 A CB -0.812 18.169 19.000 -0.031 0.000 0.823 9 A HN 0.339 nan 8.150 nan 0.000 0.442 10 N N 0.743 119.497 118.700 0.090 0.000 2.061 10 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 10 N C 1.653 177.271 175.510 0.181 0.000 1.030 10 N CA 1.534 54.643 53.050 0.099 0.000 0.856 10 N CB -0.746 37.754 38.487 0.021 0.000 1.023 10 N HN 0.699 nan 8.380 nan 0.000 0.424 11 N N -0.268 118.533 118.700 0.168 0.000 2.166 11 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 11 N C 1.361 177.109 175.510 0.396 0.000 1.019 11 N CA 0.874 54.079 53.050 0.258 0.000 0.856 11 N CB -0.153 38.410 38.487 0.126 0.000 0.993 11 N HN 0.177 nan 8.380 nan 0.000 0.426 12 Y N 1.340 121.741 120.300 0.167 0.000 2.081 12 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 12 Y C 3.178 179.148 175.900 0.116 0.000 1.163 12 Y CA 1.632 59.814 58.100 0.136 0.000 1.135 12 Y CB -0.981 37.548 38.460 0.114 0.000 0.970 12 Y HN 0.080 nan 8.280 nan 0.000 0.498 13 S N -1.034 114.846 115.700 0.300 0.000 2.338 13 S HA -0.248 4.222 4.470 -0.000 0.000 0.218 13 S C 1.922 176.625 174.600 0.172 0.000 1.032 13 S CA 1.344 59.660 58.200 0.193 0.000 0.999 13 S CB -0.923 62.377 63.200 0.166 0.000 0.905 13 S HN 0.609 nan 8.310 nan 0.000 0.439 14 W N 2.442 123.767 121.300 0.042 0.000 2.304 14 W HA -0.256 4.404 4.660 -0.000 0.000 0.315 14 W C 2.310 178.832 176.519 0.005 0.000 1.233 14 W CA 2.348 59.703 57.345 0.016 0.000 1.261 14 W CB -0.951 28.513 29.460 0.007 0.000 1.150 14 W HN 0.372 nan 8.180 nan 0.000 0.494 15 A N 0.472 123.240 122.820 -0.086 0.000 1.877 15 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 15 A C 2.040 179.428 177.584 -0.327 0.000 1.186 15 A CA 2.208 54.011 52.037 -0.392 0.000 0.620 15 A CB -1.140 17.810 19.000 -0.083 0.000 0.822 15 A HN 0.687 nan 8.150 nan 0.000 0.443 16 Q N -1.634 118.067 119.800 -0.165 0.000 2.392 16 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 16 Q C 1.715 177.648 176.000 -0.112 0.000 0.917 16 Q CA 0.135 55.859 55.803 -0.131 0.000 0.939 16 Q CB 0.004 28.693 28.738 -0.082 0.000 1.063 16 Q HN 0.592 nan 8.270 nan 0.000 0.516 17 R N -0.190 120.242 120.500 -0.114 0.000 2.153 17 R HA 0.153 4.493 4.340 -0.000 0.000 0.218 17 R C 0.883 177.096 176.300 -0.144 0.000 1.072 17 R CA 0.305 56.352 56.100 -0.088 0.000 0.990 17 R CB -0.003 30.279 30.300 -0.029 0.000 0.889 17 R HN 0.270 nan 8.270 nan 0.000 0.452 34 T N 5.594 120.080 114.554 -0.113 0.000 2.738 34 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 34 T C -2.188 172.277 174.700 -0.392 0.000 0.913 34 T CA -1.166 60.827 62.100 -0.179 0.000 1.103 34 T CB 0.335 69.151 68.868 -0.087 0.000 0.880 34 T HN 0.404 nan 8.240 nan 0.000 0.526 35 P HA 0.228 nan 4.420 nan 0.000 0.275 35 P C -0.044 177.130 177.300 -0.211 0.000 1.227 35 P CA -0.284 62.705 63.100 -0.184 0.000 0.781 35 P CB 0.694 32.400 31.700 0.011 0.000 0.906 36 H N 0.856 119.943 119.070 0.028 0.000 2.874 36 H HA 0.212 4.768 4.556 -0.000 0.000 0.264 36 H C -0.067 175.087 175.328 -0.290 0.000 1.007 36 H CA 0.388 56.313 56.048 -0.204 0.000 1.207 36 H CB 0.145 29.660 29.762 -0.411 0.000 1.487 36 H HN 0.463 nan 8.280 nan 0.000 0.505 37 Y N 0.071 120.545 120.300 0.290 0.000 2.524 37 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 37 Y C -0.627 175.452 175.900 0.299 0.000 1.005 37 Y CA -1.387 56.892 58.100 0.299 0.000 1.025 37 Y CB 2.118 40.764 38.460 0.310 0.000 1.275 37 Y HN -0.195 nan 8.280 nan 0.000 0.460 38 L N 3.703 125.189 121.223 0.437 0.000 2.265 38 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 38 L C -1.330 175.751 176.870 0.350 0.000 1.033 38 L CA -0.840 54.243 54.840 0.405 0.000 0.814 38 L CB 0.517 42.774 42.059 0.330 0.000 1.203 38 L HN 0.770 nan 8.230 nan 0.000 0.423 39 W N 8.366 129.745 121.300 0.132 0.000 2.329 39 W HA 0.454 5.114 4.660 0.000 0.000 0.312 39 W C -1.427 175.117 176.519 0.043 0.000 1.054 39 W CA -0.942 56.429 57.345 0.043 0.000 1.245 39 W CB 1.331 30.792 29.460 0.001 0.000 1.255 39 W HN 0.422 nan 8.180 nan 0.000 0.436 40 I N 7.042 127.584 120.570 -0.048 0.000 2.330 40 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 40 I C 0.710 176.778 176.117 -0.082 0.000 1.025 40 I CA -0.157 61.165 61.300 0.036 0.000 1.197 40 I CB 0.827 38.864 38.000 0.060 0.000 1.358 40 I HN 0.426 nan 8.210 nan 0.000 0.467 41 G N 4.356 113.205 108.800 0.082 0.000 3.140 41 G HA2 0.460 4.420 3.960 -0.000 0.000 0.271 41 G HA3 0.460 4.420 3.960 -0.000 0.000 0.271 41 G C -1.594 173.365 174.900 0.100 0.000 1.370 41 G CA -0.452 44.718 45.100 0.117 0.000 1.014 41 G HN 0.549 nan 8.290 nan 0.000 0.541 42 C N -0.059 119.313 119.300 0.121 0.000 2.350 42 C HA 0.576 5.036 4.460 -0.000 0.000 0.348 42 C C 2.133 177.141 174.990 0.030 0.000 1.260 42 C CA -0.152 58.931 59.018 0.108 0.000 1.966 42 C CB 0.639 28.528 27.740 0.249 0.000 2.380 42 C HN 0.694 nan 8.230 nan 0.000 0.535 43 S N 2.505 118.212 115.700 0.011 0.000 2.420 43 S HA -0.191 4.279 4.470 -0.000 0.000 0.237 43 S C 1.079 175.664 174.600 -0.026 0.000 1.023 43 S CA 2.175 60.357 58.200 -0.031 0.000 0.991 43 S CB -0.291 62.881 63.200 -0.047 0.000 0.792 43 S HN 0.993 nan 8.310 nan 0.000 0.488 44 D N 0.469 120.879 120.400 0.017 0.000 2.368 44 D HA 0.150 4.790 4.640 -0.000 0.000 0.218 44 D C 0.153 176.390 176.300 -0.105 0.000 1.112 44 D CA -0.181 53.827 54.000 0.013 0.000 0.834 44 D CB -0.116 40.743 40.800 0.098 0.000 0.953 44 D HN 0.047 nan 8.370 nan 0.000 0.505 45 S N -0.095 115.431 115.700 -0.289 0.000 2.580 45 S HA 0.170 4.640 4.470 -0.000 0.000 0.266 45 S C 0.902 175.363 174.600 -0.232 0.000 1.354 45 S CA -0.561 57.324 58.200 -0.524 0.000 1.008 45 S CB 2.084 65.048 63.200 -0.393 0.000 0.898 45 S HN 0.275 nan 8.310 nan 0.000 0.555 46 R N -0.091 120.304 120.500 -0.175 0.000 2.197 46 R HA 0.247 4.587 4.340 -0.000 0.000 0.188 46 R C -0.398 175.840 176.300 -0.104 0.000 1.015 46 R CA 0.232 56.278 56.100 -0.090 0.000 1.132 46 R CB 0.070 30.361 30.300 -0.015 0.000 1.134 46 R HN 0.501 nan 8.270 nan 0.000 0.560 47 V N 4.424 124.266 119.914 -0.120 0.000 2.455 47 V HA 0.229 4.349 4.120 -0.000 0.000 0.273 47 V C -2.180 173.756 176.094 -0.262 0.000 1.045 47 V CA -1.522 60.667 62.300 -0.185 0.000 0.976 47 V CB 1.019 32.699 31.823 -0.239 0.000 0.993 47 V HN 0.242 nan 8.190 nan 0.000 0.475 48 P HA 0.122 nan 4.420 nan 0.000 0.265 48 P C 0.740 177.814 177.300 -0.376 0.000 1.193 48 P CA 0.025 62.960 63.100 -0.274 0.000 0.765 48 P CB 0.778 32.340 31.700 -0.230 0.000 0.823 49 A N 3.384 125.896 122.820 -0.513 0.000 1.948 49 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 49 A C 1.887 179.090 177.584 -0.636 0.000 1.177 49 A CA 1.829 53.368 52.037 -0.831 0.000 0.636 49 A CB -0.961 17.009 19.000 -1.716 0.000 0.815 49 A HN 0.564 nan 8.150 nan 0.000 0.449 50 E N -0.273 119.652 120.200 -0.459 0.000 2.077 50 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 50 E C 2.008 178.477 176.600 -0.218 0.000 0.989 50 E CA 1.616 57.838 56.400 -0.295 0.000 0.800 50 E CB -0.160 29.414 29.700 -0.211 0.000 0.746 50 E HN 0.737 nan 8.360 nan 0.000 0.452 51 K N 0.496 120.766 120.400 -0.216 0.000 1.984 51 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 51 K C 2.101 178.614 176.600 -0.144 0.000 1.046 51 K CA 1.337 57.532 56.287 -0.154 0.000 0.934 51 K CB -0.201 32.211 32.500 -0.146 0.000 0.717 51 K HN 0.150 nan 8.250 nan 0.000 0.438 52 L N 0.336 121.433 121.223 -0.210 0.000 2.127 52 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 52 L C 2.161 178.986 176.870 -0.076 0.000 1.089 52 L CA 2.218 56.960 54.840 -0.163 0.000 0.757 52 L CB -1.610 40.203 42.059 -0.409 0.000 0.899 52 L HN 0.249 nan 8.230 nan 0.000 0.434 53 T N -4.631 109.850 114.554 -0.122 0.000 3.043 53 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 53 T C 1.212 175.883 174.700 -0.048 0.000 1.094 53 T CA 0.469 62.528 62.100 -0.069 0.000 1.127 53 T CB -0.586 68.206 68.868 -0.126 0.000 0.905 53 T HN 0.443 nan 8.240 nan 0.000 0.490 54 N N 0.601 119.264 118.700 -0.062 0.000 2.735 54 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 54 N C -0.600 174.897 175.510 -0.021 0.000 1.083 54 N CA 0.252 53.281 53.050 -0.034 0.000 0.703 54 N CB -2.106 36.376 38.487 -0.009 0.000 1.005 54 N HN 0.653 nan 8.380 nan 0.000 0.550 55 L N 0.128 121.325 121.223 -0.042 0.000 2.416 55 L HA 0.321 4.661 4.340 -0.000 0.000 0.262 55 L C 1.215 178.084 176.870 -0.001 0.000 1.093 55 L CA -0.728 54.106 54.840 -0.010 0.000 0.801 55 L CB 0.579 42.620 42.059 -0.030 0.000 1.191 55 L HN 0.132 nan 8.230 nan 0.000 0.459 56 E N 1.103 121.323 120.200 0.033 0.000 2.374 56 E HA 0.215 4.565 4.350 -0.000 0.000 0.260 56 E C -2.248 174.367 176.600 0.024 0.000 1.101 56 E CA -1.625 54.795 56.400 0.033 0.000 0.907 56 E CB 0.325 30.056 29.700 0.051 0.000 1.014 56 E HN 0.294 nan 8.360 nan 0.000 0.427 57 P HA 0.117 nan 4.420 nan 0.000 0.275 57 P C 0.493 177.808 177.300 0.026 0.000 1.228 57 P CA 0.180 63.289 63.100 0.015 0.000 0.786 57 P CB 0.682 32.398 31.700 0.027 0.000 0.927 58 G N 1.386 110.202 108.800 0.027 0.000 2.195 58 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 58 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 58 G C 0.925 175.848 174.900 0.038 0.000 0.984 58 G CA -0.071 45.050 45.100 0.036 0.000 0.633 58 G HN 0.560 nan 8.290 nan 0.000 0.525 59 E N -0.361 119.877 120.200 0.063 0.000 2.358 59 E HA 0.164 4.514 4.350 -0.000 0.000 0.195 59 E C 0.875 177.633 176.600 0.264 0.000 1.010 59 E CA 0.446 56.925 56.400 0.132 0.000 0.856 59 E CB 0.172 30.009 29.700 0.229 0.000 0.795 59 E HN 0.553 nan 8.360 nan 0.000 0.504 60 L N 0.704 122.039 121.223 0.186 0.000 2.329 60 L HA 0.377 4.717 4.340 -0.000 0.000 0.279 60 L C -0.566 176.460 176.870 0.260 0.000 1.014 60 L CA -0.935 54.046 54.840 0.235 0.000 0.814 60 L CB 1.247 43.332 42.059 0.043 0.000 1.257 60 L HN -0.123 nan 8.230 nan 0.000 0.424 61 F N 3.468 123.515 119.950 0.163 0.000 2.427 61 F HA 0.633 5.160 4.527 -0.000 0.000 0.346 61 F C -0.585 175.324 175.800 0.181 0.000 1.120 61 F CA -0.624 57.461 58.000 0.141 0.000 1.033 61 F CB 1.355 40.436 39.000 0.135 0.000 1.126 61 F HN 0.024 nan 8.300 nan 0.000 0.462 62 V N 5.879 125.620 119.914 -0.288 0.000 2.487 62 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 62 V C -1.180 174.836 176.094 -0.131 0.000 1.028 62 V CA -0.767 61.476 62.300 -0.094 0.000 0.860 62 V CB 1.439 33.230 31.823 -0.054 0.000 0.991 62 V HN 0.759 nan 8.190 nan 0.000 0.427 63 H N 4.698 123.723 119.070 -0.076 0.000 2.505 63 H HA 0.722 5.278 4.556 -0.000 0.000 0.338 63 H C -0.428 174.916 175.328 0.026 0.000 1.057 63 H CA -0.532 55.488 56.048 -0.047 0.000 1.202 63 H CB 1.114 30.870 29.762 -0.011 0.000 1.466 63 H HN 0.593 nan 8.280 nan 0.000 0.499 64 R N 3.767 124.021 120.500 -0.409 0.000 2.561 64 R HA 0.340 4.680 4.340 -0.000 0.000 0.297 64 R C -0.903 175.138 176.300 -0.432 0.000 0.969 64 R CA -0.983 54.947 56.100 -0.285 0.000 0.879 64 R CB 1.274 31.498 30.300 -0.128 0.000 1.178 64 R HN 0.876 nan 8.270 nan 0.000 0.445 65 N N -0.826 117.732 118.700 -0.236 0.000 2.902 65 N HA 0.242 4.982 4.740 -0.000 0.000 0.268 65 N C -1.187 174.349 175.510 0.043 0.000 1.450 65 N CA -0.893 52.086 53.050 -0.119 0.000 0.819 65 N CB 0.905 39.397 38.487 0.008 0.000 1.540 65 N HN 0.102 nan 8.380 nan 0.000 0.545 66 V N 0.458 120.420 119.914 0.080 0.000 2.446 66 V HA 0.429 4.549 4.120 -0.000 0.000 0.276 66 V C 1.107 177.388 176.094 0.312 0.000 1.030 66 V CA 0.621 63.021 62.300 0.166 0.000 1.033 66 V CB -0.587 31.298 31.823 0.103 0.000 0.993 66 V HN 1.194 nan 8.190 nan 0.000 0.477 67 A N 5.268 128.209 122.820 0.202 0.000 2.945 67 A HA -0.203 4.117 4.320 -0.000 0.000 0.251 67 A C 0.940 178.604 177.584 0.133 0.000 1.355 67 A CA 0.739 52.869 52.037 0.155 0.000 0.905 67 A CB -2.188 16.892 19.000 0.134 0.000 1.104 67 A HN 2.102 nan 8.150 nan 0.000 0.733 68 N N -2.035 116.754 118.700 0.150 0.000 2.714 68 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 68 N C -0.296 175.271 175.510 0.095 0.000 1.024 68 N CA 1.583 54.701 53.050 0.113 0.000 0.726 68 N CB -1.714 36.819 38.487 0.077 0.000 0.908 68 N HN 0.937 nan 8.380 nan 0.000 0.542 69 Q N -0.136 119.745 119.800 0.135 0.000 2.214 69 Q HA 0.610 4.949 4.340 -0.000 0.000 0.251 69 Q C -0.134 175.881 176.000 0.025 0.000 0.936 69 Q CA -0.851 54.970 55.803 0.031 0.000 0.894 69 Q CB 2.163 30.846 28.738 -0.092 0.000 1.252 69 Q HN 0.229 nan 8.270 nan 0.000 0.448 70 V N 3.429 123.298 119.914 -0.076 0.000 2.289 70 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 70 V C -0.306 175.647 176.094 -0.235 0.000 1.026 70 V CA -0.356 61.885 62.300 -0.098 0.000 0.807 70 V CB 0.440 32.224 31.823 -0.065 0.000 1.044 70 V HN 0.620 nan 8.190 nan 0.000 0.443 71 I N 3.581 123.960 120.570 -0.317 0.000 2.472 71 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 71 I C 1.651 177.597 176.117 -0.284 0.000 1.016 71 I CA -0.456 60.532 61.300 -0.519 0.000 1.348 71 I CB 1.034 38.600 38.000 -0.723 0.000 1.417 71 I HN 0.576 nan 8.210 nan 0.000 0.521 72 H N 3.020 121.968 119.070 -0.203 0.000 2.352 72 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 72 H C 1.578 176.849 175.328 -0.095 0.000 1.097 72 H CA 2.002 57.973 56.048 -0.128 0.000 1.311 72 H CB -0.358 29.349 29.762 -0.091 0.000 1.377 72 H HN 0.653 nan 8.280 nan 0.000 0.504 73 T N -1.418 113.172 114.554 0.059 0.000 3.215 73 T HA 0.077 4.427 4.350 -0.000 0.000 0.271 73 T C 0.153 174.897 174.700 0.073 0.000 1.012 73 T CA -0.419 61.714 62.100 0.055 0.000 0.899 73 T CB 0.008 68.930 68.868 0.089 0.000 1.089 73 T HN -0.017 nan 8.240 nan 0.000 0.552 74 D N 0.891 121.317 120.400 0.044 0.000 2.374 74 D HA 0.232 4.872 4.640 -0.000 0.000 0.240 74 D C 0.571 176.941 176.300 0.118 0.000 1.229 74 D CA -1.083 52.990 54.000 0.122 0.000 0.895 74 D CB -0.114 40.764 40.800 0.130 0.000 1.046 74 D HN 0.180 nan 8.370 nan 0.000 0.498 75 F N 3.464 123.448 119.950 0.057 0.000 2.161 75 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 75 F C 2.122 177.937 175.800 0.025 0.000 1.089 75 F CA 1.098 59.119 58.000 0.034 0.000 1.282 75 F CB 0.016 39.036 39.000 0.033 0.000 1.010 75 F HN 0.421 nan 8.300 nan 0.000 0.485 76 N N 0.185 119.043 118.700 0.263 0.000 2.006 76 N HA -0.262 4.478 4.740 -0.000 0.000 0.196 76 N C 2.227 177.755 175.510 0.030 0.000 1.057 76 N CA 2.003 55.147 53.050 0.158 0.000 0.853 76 N CB -1.177 37.407 38.487 0.162 0.000 1.051 76 N HN 0.418 nan 8.380 nan 0.000 0.423 77 C N 0.722 120.013 119.300 -0.015 0.000 2.425 77 C HA 0.072 4.532 4.460 -0.000 0.000 0.277 77 C C 3.012 177.921 174.990 -0.135 0.000 1.280 77 C CA 0.270 59.160 59.018 -0.214 0.000 1.744 77 C CB -1.488 26.180 27.740 -0.120 0.000 1.989 77 C HN 0.524 nan 8.230 nan 0.000 0.491 78 L N 0.398 121.570 121.223 -0.085 0.000 2.083 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 78 L C 2.860 179.668 176.870 -0.103 0.000 1.083 78 L CA 1.825 56.594 54.840 -0.117 0.000 0.752 78 L CB -0.444 41.506 42.059 -0.182 0.000 0.899 78 L HN 0.325 nan 8.230 nan 0.000 0.433 79 S N -1.054 114.606 115.700 -0.068 0.000 2.368 79 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 79 S C 1.868 176.501 174.600 0.056 0.000 1.030 79 S CA 1.353 59.555 58.200 0.003 0.000 0.999 79 S CB -0.162 63.094 63.200 0.094 0.000 0.844 79 S HN 0.297 nan 8.310 nan 0.000 0.459 80 V N 1.404 121.341 119.914 0.039 0.000 2.453 80 V HA -0.079 4.041 4.120 -0.000 0.000 0.247 80 V C 2.036 178.232 176.094 0.171 0.000 1.048 80 V CA 1.346 63.734 62.300 0.147 0.000 1.049 80 V CB -0.255 31.609 31.823 0.068 0.000 0.672 80 V HN 0.358 nan 8.190 nan 0.000 0.457 81 V N 0.071 120.011 119.914 0.044 0.000 2.358 81 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 81 V C 2.511 178.606 176.094 0.003 0.000 1.047 81 V CA 2.361 64.669 62.300 0.015 0.000 1.035 81 V CB -0.756 31.036 31.823 -0.053 0.000 0.658 81 V HN 0.597 nan 8.190 nan 0.000 0.452 82 Q N -0.638 119.162 119.800 0.000 0.000 2.050 82 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 82 Q C 2.271 178.299 176.000 0.046 0.000 0.980 82 Q CA 2.212 58.010 55.803 -0.007 0.000 0.840 82 Q CB -0.363 28.363 28.738 -0.019 0.000 0.898 82 Q HN 0.713 nan 8.270 nan 0.000 0.424 83 Y N 0.712 120.994 120.300 -0.030 0.000 2.097 83 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 83 Y C 2.226 178.075 175.900 -0.085 0.000 1.152 83 Y CA 2.029 60.108 58.100 -0.034 0.000 1.136 83 Y CB -0.696 37.773 38.460 0.015 0.000 0.975 83 Y HN 0.196 nan 8.280 nan 0.000 0.498 84 A N -0.903 121.874 122.820 -0.071 0.000 1.908 84 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 84 A C 2.337 179.807 177.584 -0.189 0.000 1.181 84 A CA 2.227 54.139 52.037 -0.207 0.000 0.627 84 A CB -1.258 17.748 19.000 0.010 0.000 0.818 84 A HN 0.341 nan 8.150 nan 0.000 0.445 85 V N 0.190 120.030 119.914 -0.124 0.000 2.273 85 V HA -0.135 3.985 4.120 -0.000 0.000 0.242 85 V C 2.031 178.044 176.094 -0.135 0.000 1.035 85 V CA 2.084 64.308 62.300 -0.127 0.000 1.013 85 V CB -0.736 31.008 31.823 -0.132 0.000 0.652 85 V HN 0.464 nan 8.190 nan 0.000 0.452 86 D N -0.238 120.090 120.400 -0.119 0.000 2.234 86 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 86 D C 1.896 178.120 176.300 -0.127 0.000 0.962 86 D CA 0.969 54.908 54.000 -0.101 0.000 0.855 86 D CB 0.204 40.966 40.800 -0.064 0.000 0.951 86 D HN 0.355 nan 8.370 nan 0.000 0.500 87 V N 0.070 119.860 119.914 -0.206 0.000 2.908 87 V HA 0.071 4.191 4.120 -0.000 0.000 0.240 87 V C 2.209 178.100 176.094 -0.339 0.000 1.117 87 V CA 0.408 62.547 62.300 -0.268 0.000 1.133 87 V CB 0.154 31.774 31.823 -0.338 0.000 0.857 87 V HN 0.090 nan 8.190 nan 0.000 0.478 88 L N -0.374 120.582 121.223 -0.444 0.000 2.477 88 L HA 0.196 4.536 4.340 -0.000 0.000 0.220 88 L C 0.776 177.506 176.870 -0.233 0.000 1.106 88 L CA 0.135 54.744 54.840 -0.385 0.000 0.851 88 L CB -0.057 41.682 42.059 -0.533 0.000 0.994 88 L HN 0.245 nan 8.230 nan 0.000 0.462 89 K N 0.220 120.505 120.400 -0.192 0.000 3.129 89 K HA -0.162 4.158 4.320 -0.000 0.000 0.273 89 K C -0.136 176.400 176.600 -0.106 0.000 1.123 89 K CA 0.667 56.878 56.287 -0.127 0.000 0.800 89 K CB -2.630 29.810 32.500 -0.099 0.000 1.238 89 K HN 0.312 nan 8.250 nan 0.000 0.492 90 I N 1.013 121.515 120.570 -0.114 0.000 2.692 90 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 90 I C 1.730 177.798 176.117 -0.082 0.000 1.159 90 I CA 0.511 61.769 61.300 -0.070 0.000 1.423 90 I CB 0.439 38.421 38.000 -0.031 0.000 1.380 90 I HN 0.152 nan 8.210 nan 0.000 0.580 91 E N 3.377 123.496 120.200 -0.135 0.000 2.447 91 E HA 0.112 4.462 4.350 -0.000 0.000 0.204 91 E C -0.515 175.854 176.600 -0.385 0.000 0.977 91 E CA 0.200 56.434 56.400 -0.277 0.000 0.950 91 E CB 0.474 29.934 29.700 -0.400 0.000 0.975 91 E HN 0.490 nan 8.360 nan 0.000 0.496 92 H N 0.343 119.480 119.070 0.111 0.000 2.658 92 H HA 0.390 4.946 4.556 -0.000 0.000 0.337 92 H C -0.511 174.956 175.328 0.232 0.000 1.009 92 H CA -0.443 55.745 56.048 0.233 0.000 1.231 92 H CB 1.315 31.262 29.762 0.308 0.000 1.508 92 H HN -0.045 nan 8.280 nan 0.000 0.517 93 I N 4.755 125.500 120.570 0.292 0.000 2.404 93 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 93 I C -0.020 176.172 176.117 0.125 0.000 0.992 93 I CA -0.524 60.884 61.300 0.181 0.000 1.149 93 I CB 1.626 39.675 38.000 0.082 0.000 1.315 93 I HN 0.323 nan 8.210 nan 0.000 0.446 94 I N 6.920 127.469 120.570 -0.035 0.000 2.466 94 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 94 I C -0.524 175.283 176.117 -0.518 0.000 1.026 94 I CA -0.456 60.617 61.300 -0.379 0.000 1.078 94 I CB 2.165 39.747 38.000 -0.698 0.000 1.249 94 I HN 0.376 nan 8.210 nan 0.000 0.429 95 I N 5.671 125.951 120.570 -0.483 0.000 2.339 95 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 95 I C -0.551 175.279 176.117 -0.477 0.000 0.994 95 I CA -0.450 60.608 61.300 -0.403 0.000 1.191 95 I CB 1.596 39.486 38.000 -0.183 0.000 1.343 95 I HN 0.534 nan 8.210 nan 0.000 0.458 96 C N 6.143 125.133 119.300 -0.517 0.000 2.301 96 C HA 0.780 5.240 4.460 -0.000 0.000 0.323 96 C C 0.813 175.808 174.990 0.009 0.000 1.265 96 C CA -0.203 58.642 59.018 -0.289 0.000 1.503 96 C CB -0.187 27.297 27.740 -0.427 0.000 2.195 96 C HN 0.961 nan 8.230 nan 0.000 0.477 97 G N 3.309 112.167 108.800 0.096 0.000 2.537 97 G HA2 0.693 4.653 3.960 -0.000 0.000 0.297 97 G HA3 0.693 4.653 3.960 -0.000 0.000 0.297 97 G C -0.993 174.094 174.900 0.313 0.000 1.310 97 G CA -0.258 44.944 45.100 0.171 0.000 1.027 97 G HN 1.079 nan 8.290 nan 0.000 0.505 98 H N -3.360 115.794 119.070 0.139 0.000 3.079 98 H HA 0.575 5.131 4.556 0.000 0.000 0.356 98 H C -0.126 175.271 175.328 0.114 0.000 1.221 98 H CA -0.541 55.621 56.048 0.190 0.000 1.185 98 H CB 0.657 30.567 29.762 0.247 0.000 1.882 98 H HN 0.678 nan 8.280 nan 0.000 0.543 99 T N -0.251 114.357 114.554 0.090 0.000 2.900 99 T HA 0.161 4.511 4.350 -0.000 0.000 0.307 99 T C 0.253 174.980 174.700 0.046 0.000 1.065 99 T CA -0.046 62.059 62.100 0.008 0.000 1.105 99 T CB -0.122 68.752 68.868 0.010 0.000 0.979 99 T HN 0.956 nan 8.240 nan 0.000 0.544 100 N N -1.012 117.710 118.700 0.038 0.000 2.696 100 N HA -0.167 4.573 4.740 -0.000 0.000 0.256 100 N C -0.501 175.085 175.510 0.126 0.000 1.031 100 N CA 0.160 53.284 53.050 0.124 0.000 0.730 100 N CB -1.638 36.914 38.487 0.108 0.000 0.894 100 N HN 0.863 nan 8.380 nan 0.000 0.544 101 C N 0.176 119.479 119.300 0.005 0.000 2.265 101 C HA 0.543 5.003 4.460 -0.000 0.000 0.332 101 C C 2.155 177.248 174.990 0.171 0.000 1.248 101 C CA 0.065 59.039 59.018 -0.073 0.000 1.727 101 C CB -0.268 27.190 27.740 -0.469 0.000 2.348 101 C HN 0.686 nan 8.230 nan 0.000 0.519 102 G N 4.295 113.216 108.800 0.201 0.000 2.469 102 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 102 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 102 G C 1.556 176.536 174.900 0.134 0.000 1.136 102 G CA 1.166 46.365 45.100 0.166 0.000 0.759 102 G HN 1.052 nan 8.290 nan 0.000 0.562 103 G N 0.952 109.818 108.800 0.110 0.000 2.402 103 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 103 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 103 G C 1.645 176.568 174.900 0.039 0.000 1.162 103 G CA 0.819 45.974 45.100 0.092 0.000 0.777 103 G HN 0.311 nan 8.290 nan 0.000 0.539 104 I N 0.895 121.444 120.570 -0.034 0.000 2.226 104 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 104 I C 2.424 178.418 176.117 -0.205 0.000 1.100 104 I CA 1.058 62.262 61.300 -0.161 0.000 1.374 104 I CB -1.340 36.498 38.000 -0.271 0.000 1.057 104 I HN 0.242 nan 8.210 nan 0.000 0.413 105 H N 0.726 119.740 119.070 -0.094 0.000 2.326 105 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 105 H C 2.256 177.549 175.328 -0.059 0.000 1.081 105 H CA 1.632 57.627 56.048 -0.090 0.000 1.334 105 H CB -0.028 29.700 29.762 -0.057 0.000 1.385 105 H HN 0.288 nan 8.280 nan 0.000 0.504 106 A N 1.283 124.164 122.820 0.102 0.000 1.908 106 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 106 A C 2.693 180.312 177.584 0.058 0.000 1.181 106 A CA 1.796 53.878 52.037 0.075 0.000 0.627 106 A CB -0.796 18.253 19.000 0.082 0.000 0.818 106 A HN 0.444 nan 8.150 nan 0.000 0.445 107 A N -0.724 122.114 122.820 0.030 0.000 1.930 107 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 107 A C 2.227 179.812 177.584 0.001 0.000 1.175 107 A CA 1.720 53.776 52.037 0.033 0.000 0.627 107 A CB -0.501 18.503 19.000 0.008 0.000 0.815 107 A HN 0.539 nan 8.150 nan 0.000 0.443 108 M N -0.249 119.258 119.600 -0.154 0.000 2.254 108 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 108 M C 1.255 177.564 176.300 0.016 0.000 1.066 108 M CA 0.595 55.708 55.300 -0.311 0.000 1.123 108 M CB -0.414 31.860 32.600 -0.544 0.000 1.388 108 M HN 0.396 nan 8.290 nan 0.000 0.425 109 A N 0.895 123.746 122.820 0.050 0.000 2.425 109 A HA 0.101 4.421 4.320 -0.000 0.000 0.249 109 A C -0.507 177.155 177.584 0.130 0.000 1.084 109 A CA -0.273 51.821 52.037 0.094 0.000 0.781 109 A CB 0.014 19.058 19.000 0.073 0.000 1.019 109 A HN 0.250 nan 8.150 nan 0.000 0.490 110 D N 0.754 121.232 120.400 0.129 0.000 2.468 110 D HA 0.441 5.081 4.640 -0.000 0.000 0.218 110 D C -0.288 176.066 176.300 0.089 0.000 1.155 110 D CA 0.363 54.437 54.000 0.122 0.000 0.924 110 D CB -0.204 40.666 40.800 0.116 0.000 1.029 110 D HN 0.520 nan 8.370 nan 0.000 0.515 111 K N 2.317 122.768 120.400 0.085 0.000 2.569 111 K HA 0.235 4.555 4.320 -0.000 0.000 0.259 111 K C -2.026 174.613 176.600 0.066 0.000 0.932 111 K CA -0.928 55.399 56.287 0.067 0.000 0.833 111 K CB 1.105 33.641 32.500 0.060 0.000 1.340 111 K HN 0.168 nan 8.250 nan 0.000 0.429 112 D N 4.780 125.213 120.400 0.055 0.000 2.347 112 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 112 D C 0.013 176.342 176.300 0.048 0.000 1.149 112 D CA -0.406 53.626 54.000 0.052 0.000 0.850 112 D CB 0.800 41.627 40.800 0.044 0.000 1.061 112 D HN 0.592 nan 8.370 nan 0.000 0.487 113 L N 3.091 124.346 121.223 0.054 0.000 2.766 113 L HA 0.463 4.803 4.340 -0.000 0.000 0.242 113 L C 1.405 178.302 176.870 0.046 0.000 1.136 113 L CA 0.105 54.975 54.840 0.049 0.000 0.933 113 L CB -0.214 41.878 42.059 0.056 0.000 1.241 113 L HN 0.805 nan 8.230 nan 0.000 0.522 114 G N 0.634 109.463 108.800 0.049 0.000 2.464 114 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 114 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 114 G C 0.170 175.104 174.900 0.057 0.000 1.186 114 G CA -0.028 45.099 45.100 0.045 0.000 1.010 114 G HN -0.045 nan 8.290 nan 0.000 0.585 115 L N 0.379 121.632 121.223 0.051 0.000 2.081 115 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 115 L C 2.718 179.647 176.870 0.099 0.000 1.080 115 L CA 2.974 57.853 54.840 0.065 0.000 0.754 115 L CB -0.537 41.550 42.059 0.046 0.000 0.893 115 L HN 0.768 nan 8.230 nan 0.000 0.433 116 I N -0.147 120.476 120.570 0.088 0.000 2.335 116 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 116 I C 2.024 178.259 176.117 0.197 0.000 1.129 116 I CA 1.333 62.712 61.300 0.131 0.000 1.402 116 I CB -0.576 37.472 38.000 0.079 0.000 1.069 116 I HN 0.368 nan 8.210 nan 0.000 0.424 117 N N 1.132 119.917 118.700 0.142 0.000 2.223 117 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 117 N C 1.532 177.125 175.510 0.138 0.000 1.016 117 N CA 1.245 54.376 53.050 0.135 0.000 0.863 117 N CB -0.560 37.987 38.487 0.099 0.000 0.983 117 N HN 0.496 nan 8.380 nan 0.000 0.429 118 N N -0.108 118.677 118.700 0.143 0.000 2.120 118 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 118 N C 1.622 177.240 175.510 0.181 0.000 1.024 118 N CA 0.665 53.790 53.050 0.125 0.000 0.852 118 N CB -0.384 38.179 38.487 0.126 0.000 1.003 118 N HN 0.474 nan 8.380 nan 0.000 0.424 119 W N 2.216 123.567 121.300 0.086 0.000 2.355 119 W HA -0.070 4.590 4.660 0.000 0.000 0.309 119 W C 1.515 178.131 176.519 0.162 0.000 1.206 119 W CA 0.784 58.216 57.345 0.145 0.000 1.284 119 W CB -0.202 29.321 29.460 0.104 0.000 1.145 119 W HN 0.018 nan 8.180 nan 0.000 0.502 120 L N 0.597 121.968 121.223 0.247 0.000 2.552 120 L HA -0.145 4.195 4.340 -0.000 0.000 0.227 120 L C 2.374 179.287 176.870 0.072 0.000 1.146 120 L CA 0.066 54.992 54.840 0.143 0.000 0.858 120 L CB -0.695 41.474 42.059 0.183 0.000 0.969 120 L HN -0.046 nan 8.230 nan 0.000 0.451 121 L N -0.720 120.513 121.223 0.017 0.000 2.187 121 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 121 L C 2.663 179.477 176.870 -0.094 0.000 1.100 121 L CA 0.908 55.723 54.840 -0.041 0.000 0.765 121 L CB -0.597 41.391 42.059 -0.118 0.000 0.904 121 L HN 0.423 nan 8.230 nan 0.000 0.437 122 H N -0.544 118.490 119.070 -0.060 0.000 2.389 122 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 122 H C 2.297 177.609 175.328 -0.026 0.000 1.081 122 H CA 1.221 57.214 56.048 -0.093 0.000 1.345 122 H CB 0.228 29.838 29.762 -0.254 0.000 1.393 122 H HN 0.257 nan 8.280 nan 0.000 0.520 123 I N 0.913 121.536 120.570 0.088 0.000 2.315 123 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 123 I C 2.410 178.617 176.117 0.150 0.000 1.117 123 I CA 0.856 62.207 61.300 0.085 0.000 1.404 123 I CB -0.627 37.399 38.000 0.044 0.000 1.071 123 I HN 0.174 nan 8.210 nan 0.000 0.419 124 R N 0.716 121.326 120.500 0.184 0.000 2.081 124 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 124 R C 1.836 178.345 176.300 0.348 0.000 1.131 124 R CA 1.368 57.634 56.100 0.276 0.000 0.960 124 R CB -0.252 30.233 30.300 0.308 0.000 0.856 124 R HN 0.347 nan 8.270 nan 0.000 0.436 125 D N 0.734 121.309 120.400 0.292 0.000 2.182 125 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 125 D C 1.827 178.298 176.300 0.285 0.000 0.986 125 D CA 1.154 55.329 54.000 0.291 0.000 0.847 125 D CB -0.098 40.798 40.800 0.159 0.000 0.942 125 D HN 0.268 nan 8.370 nan 0.000 0.467 126 I N -0.393 120.328 120.570 0.251 0.000 2.353 126 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 126 I C 2.242 178.575 176.117 0.359 0.000 1.119 126 I CA 0.347 61.816 61.300 0.282 0.000 1.417 126 I CB -0.042 38.086 38.000 0.214 0.000 1.078 126 I HN 0.097 nan 8.210 nan 0.000 0.421 127 W N 1.725 123.032 121.300 0.011 0.000 2.363 127 W HA -0.190 4.470 4.660 -0.000 0.000 0.296 127 W C 1.955 178.385 176.519 -0.149 0.000 1.212 127 W CA 1.235 58.503 57.345 -0.128 0.000 1.260 127 W CB -0.712 28.552 29.460 -0.327 0.000 1.131 127 W HN 0.063 nan 8.180 nan 0.000 0.530 128 F N 0.850 120.863 119.950 0.105 0.000 2.259 128 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 128 F C 2.489 178.293 175.800 0.007 0.000 1.088 128 F CA 1.807 59.776 58.000 -0.052 0.000 1.358 128 F CB -1.103 37.847 39.000 -0.083 0.000 1.040 128 F HN -0.196 nan 8.300 nan 0.000 0.505 129 K N -0.296 120.228 120.400 0.207 0.000 2.103 129 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 129 K C 0.295 176.779 176.600 -0.193 0.000 1.048 129 K CA 1.656 57.947 56.287 0.007 0.000 0.930 129 K CB -0.193 32.307 32.500 -0.001 0.000 0.716 129 K HN 0.343 nan 8.250 nan 0.000 0.444 130 H N -1.874 117.281 119.070 0.142 0.000 2.467 130 H HA 0.213 4.769 4.556 -0.000 0.000 0.275 130 H C 1.025 176.440 175.328 0.145 0.000 1.131 130 H CA 0.046 56.171 56.048 0.129 0.000 0.989 130 H CB 0.889 30.718 29.762 0.112 0.000 1.696 130 H HN 0.279 nan 8.280 nan 0.000 0.574 131 G N -0.341 108.570 108.800 0.185 0.000 2.450 131 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 131 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 131 G C 1.425 176.408 174.900 0.137 0.000 1.130 131 G CA 1.041 46.211 45.100 0.116 0.000 0.760 131 G HN 0.484 nan 8.290 nan 0.000 0.557 132 H N -0.199 118.914 119.070 0.072 0.000 2.333 132 H HA 0.154 4.710 4.556 -0.000 0.000 0.302 132 H C 2.405 177.772 175.328 0.065 0.000 1.075 132 H CA 1.356 57.437 56.048 0.055 0.000 1.348 132 H CB -0.176 29.607 29.762 0.036 0.000 1.393 132 H HN 0.220 nan 8.280 nan 0.000 0.509 133 L N -0.121 121.221 121.223 0.198 0.000 2.012 133 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 133 L C 1.862 178.773 176.870 0.067 0.000 1.073 133 L CA 1.455 56.371 54.840 0.127 0.000 0.748 133 L CB -0.230 41.915 42.059 0.143 0.000 0.891 133 L HN 0.344 nan 8.230 nan 0.000 0.431 134 L N -0.578 120.705 121.223 0.101 0.000 2.217 134 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 134 L C 2.569 179.478 176.870 0.065 0.000 1.107 134 L CA 0.903 55.797 54.840 0.090 0.000 0.783 134 L CB -0.903 41.258 42.059 0.170 0.000 0.919 134 L HN 0.382 nan 8.230 nan 0.000 0.442 135 G N 0.005 108.826 108.800 0.037 0.000 2.432 135 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 135 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 135 G C 1.644 176.522 174.900 -0.036 0.000 1.135 135 G CA 0.421 45.517 45.100 -0.006 0.000 0.767 135 G HN 0.306 nan 8.290 nan 0.000 0.550 136 K N -0.522 119.844 120.400 -0.056 0.000 2.366 136 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 136 K C 0.677 177.266 176.600 -0.018 0.000 1.044 136 K CA -0.144 56.115 56.287 -0.047 0.000 0.973 136 K CB 0.020 32.492 32.500 -0.048 0.000 0.767 136 K HN 0.244 nan 8.250 nan 0.000 0.475 137 L N 1.713 122.931 121.223 -0.008 0.000 2.395 137 L HA 0.090 4.430 4.340 -0.000 0.000 0.269 137 L C 0.563 177.430 176.870 -0.004 0.000 1.133 137 L CA -0.669 54.167 54.840 -0.006 0.000 0.812 137 L CB 1.140 43.193 42.059 -0.009 0.000 1.125 137 L HN 0.106 nan 8.230 nan 0.000 0.452 138 S N 1.419 117.116 115.700 -0.005 0.000 2.579 138 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 138 S C -1.894 172.705 174.600 -0.001 0.000 1.345 138 S CA -1.059 57.141 58.200 -0.001 0.000 1.031 138 S CB 0.749 63.948 63.200 -0.002 0.000 0.892 138 S HN 0.432 nan 8.310 nan 0.000 0.529 139 P HA -0.157 nan 4.420 nan 0.000 0.216 139 P C 1.378 178.677 177.300 -0.003 0.000 1.150 139 P CA 1.452 64.556 63.100 0.006 0.000 0.837 139 P CB -0.151 31.558 31.700 0.016 0.000 0.786 140 E N 0.635 120.835 120.200 -0.000 0.000 2.472 140 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 140 E C 0.835 177.431 176.600 -0.007 0.000 1.046 140 E CA 0.895 57.295 56.400 0.001 0.000 0.871 140 E CB -0.465 29.237 29.700 0.002 0.000 0.806 140 E HN 0.285 nan 8.360 nan 0.000 0.533 141 K N 0.161 120.550 120.400 -0.019 0.000 2.501 141 K HA 0.240 4.560 4.320 -0.000 0.000 0.204 141 K C 1.335 177.903 176.600 -0.053 0.000 1.067 141 K CA -0.318 55.951 56.287 -0.031 0.000 1.060 141 K CB 0.662 33.148 32.500 -0.024 0.000 0.873 141 K HN -0.060 nan 8.250 nan 0.000 0.540 142 R N 1.073 121.536 120.500 -0.063 0.000 2.119 142 R HA 0.065 4.405 4.340 -0.000 0.000 0.222 142 R C 2.089 178.286 176.300 -0.171 0.000 1.088 142 R CA 1.148 57.193 56.100 -0.092 0.000 0.984 142 R CB 0.048 30.307 30.300 -0.070 0.000 0.884 142 R HN 0.191 nan 8.270 nan 0.000 0.447 143 A N 1.075 123.778 122.820 -0.194 0.000 1.873 143 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 143 A C 1.529 178.966 177.584 -0.246 0.000 1.186 143 A CA 1.667 53.519 52.037 -0.307 0.000 0.616 143 A CB -0.385 18.380 19.000 -0.392 0.000 0.823 143 A HN 0.221 nan 8.150 nan 0.000 0.442 144 D N -0.956 119.352 120.400 -0.153 0.000 2.178 144 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 144 D C 1.787 178.022 176.300 -0.108 0.000 0.980 144 D CA 1.611 55.543 54.000 -0.113 0.000 0.842 144 D CB -0.255 40.505 40.800 -0.066 0.000 0.948 144 D HN 0.394 nan 8.370 nan 0.000 0.472 145 M N 0.499 120.033 119.600 -0.109 0.000 2.099 145 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 145 M C 1.843 178.064 176.300 -0.133 0.000 1.067 145 M CA 0.981 56.221 55.300 -0.100 0.000 1.124 145 M CB -0.532 32.020 32.600 -0.079 0.000 1.353 145 M HN 0.031 nan 8.290 nan 0.000 0.410 146 L N -0.316 120.797 121.223 -0.183 0.000 2.131 146 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 146 L C 1.920 178.679 176.870 -0.185 0.000 1.092 146 L CA 2.106 56.816 54.840 -0.216 0.000 0.759 146 L CB -1.308 40.547 42.059 -0.339 0.000 0.903 146 L HN 0.399 nan 8.230 nan 0.000 0.435 147 T N -0.260 114.184 114.554 -0.183 0.000 2.665 147 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 147 T C 1.862 176.507 174.700 -0.091 0.000 1.035 147 T CA 2.094 64.106 62.100 -0.146 0.000 1.151 147 T CB -0.183 68.593 68.868 -0.154 0.000 0.862 147 T HN 0.394 nan 8.240 nan 0.000 0.438 148 K N 0.423 120.774 120.400 -0.082 0.000 2.057 148 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 148 K C 2.232 178.795 176.600 -0.061 0.000 1.050 148 K CA 0.952 57.210 56.287 -0.048 0.000 0.935 148 K CB -0.253 32.221 32.500 -0.042 0.000 0.715 148 K HN 0.297 nan 8.250 nan 0.000 0.439 149 I N 1.475 121.978 120.570 -0.111 0.000 2.226 149 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 149 I C 2.233 178.292 176.117 -0.097 0.000 1.100 149 I CA 1.027 62.229 61.300 -0.162 0.000 1.374 149 I CB -0.309 37.512 38.000 -0.298 0.000 1.057 149 I HN 0.209 nan 8.210 nan 0.000 0.413 150 N N 0.817 119.471 118.700 -0.076 0.000 2.069 150 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 150 N C 1.792 177.304 175.510 0.003 0.000 1.031 150 N CA 1.472 54.505 53.050 -0.029 0.000 0.852 150 N CB -0.218 38.243 38.487 -0.043 0.000 1.018 150 N HN 0.074 nan 8.380 nan 0.000 0.423 151 V N 0.822 120.734 119.914 -0.003 0.000 2.252 151 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 151 V C 2.429 178.551 176.094 0.045 0.000 1.056 151 V CA 2.095 64.402 62.300 0.013 0.000 1.022 151 V CB -1.329 30.505 31.823 0.018 0.000 0.641 151 V HN 0.532 nan 8.190 nan 0.000 0.445 152 A N -0.535 122.322 122.820 0.062 0.000 1.892 152 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 152 A C 2.179 179.900 177.584 0.228 0.000 1.188 152 A CA 1.982 54.100 52.037 0.136 0.000 0.631 152 A CB -0.519 18.537 19.000 0.093 0.000 0.822 152 A HN 0.566 nan 8.150 nan 0.000 0.447 153 E N -0.290 120.031 120.200 0.202 0.000 2.153 153 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 153 E C 2.178 178.865 176.600 0.146 0.000 0.988 153 E CA 1.063 57.601 56.400 0.231 0.000 0.811 153 E CB -0.314 29.508 29.700 0.203 0.000 0.746 153 E HN 0.629 nan 8.360 nan 0.000 0.466 154 Q N 0.255 120.104 119.800 0.081 0.000 2.172 154 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 154 Q C 2.454 178.475 176.000 0.036 0.000 0.964 154 Q CA 0.543 56.363 55.803 0.030 0.000 0.855 154 Q CB -0.475 28.266 28.738 0.004 0.000 0.918 154 Q HN 0.172 nan 8.270 nan 0.000 0.444 155 V N 0.484 120.440 119.914 0.069 0.000 2.343 155 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 155 V C 2.062 178.223 176.094 0.112 0.000 1.051 155 V CA 1.659 64.005 62.300 0.076 0.000 1.036 155 V CB -0.742 31.140 31.823 0.097 0.000 0.654 155 V HN 0.238 nan 8.190 nan 0.000 0.451 156 Y N 1.932 122.204 120.300 -0.045 0.000 2.145 156 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 156 Y C 2.529 178.374 175.900 -0.091 0.000 1.145 156 Y CA 1.775 59.781 58.100 -0.157 0.000 1.148 156 Y CB -0.513 37.663 38.460 -0.474 0.000 0.981 156 Y HN 0.295 nan 8.280 nan 0.000 0.507 157 N N 0.251 118.909 118.700 -0.069 0.000 2.104 157 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 157 N C 1.887 177.340 175.510 -0.094 0.000 1.024 157 N CA 1.426 54.425 53.050 -0.084 0.000 0.853 157 N CB -0.856 37.605 38.487 -0.044 0.000 1.008 157 N HN 0.385 nan 8.380 nan 0.000 0.424 158 L N 0.888 122.066 121.223 -0.075 0.000 2.042 158 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 158 L C 1.957 178.741 176.870 -0.144 0.000 1.076 158 L CA 1.776 56.560 54.840 -0.093 0.000 0.749 158 L CB -1.155 40.866 42.059 -0.063 0.000 0.893 158 L HN 0.186 nan 8.230 nan 0.000 0.432 159 G N -1.347 107.391 108.800 -0.103 0.000 2.625 159 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 159 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 159 G C 1.550 176.384 174.900 -0.109 0.000 1.132 159 G CA 0.446 45.504 45.100 -0.070 0.000 0.782 159 G HN 0.444 nan 8.290 nan 0.000 0.538 160 R N 0.183 120.567 120.500 -0.193 0.000 2.397 160 R HA 0.142 4.482 4.340 -0.000 0.000 0.241 160 R C 0.982 177.177 176.300 -0.175 0.000 0.914 160 R CA 0.319 56.298 56.100 -0.202 0.000 1.071 160 R CB 0.202 30.315 30.300 -0.311 0.000 1.116 160 R HN 0.312 nan 8.270 nan 0.000 0.524 161 T N -0.940 113.514 114.554 -0.166 0.000 2.937 161 T HA -0.058 4.292 4.350 -0.000 0.000 0.316 161 T C 1.555 176.163 174.700 -0.154 0.000 1.079 161 T CA 0.110 62.119 62.100 -0.151 0.000 1.131 161 T CB 1.478 70.257 68.868 -0.148 0.000 1.000 161 T HN 0.181 nan 8.240 nan 0.000 0.549 162 S N 2.104 117.724 115.700 -0.133 0.000 2.419 162 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 162 S C 1.843 176.368 174.600 -0.125 0.000 1.016 162 S CA 0.809 58.940 58.200 -0.114 0.000 0.974 162 S CB -0.864 62.278 63.200 -0.097 0.000 0.786 162 S HN 0.713 nan 8.310 nan 0.000 0.492 163 I N 1.287 121.770 120.570 -0.145 0.000 2.163 163 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 163 I C 2.548 178.534 176.117 -0.219 0.000 1.081 163 I CA 1.036 62.242 61.300 -0.156 0.000 1.353 163 I CB -0.480 37.432 38.000 -0.148 0.000 1.054 163 I HN 0.179 nan 8.210 nan 0.000 0.407 164 V N 0.641 120.373 119.914 -0.303 0.000 2.358 164 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 164 V C 2.420 178.185 176.094 -0.547 0.000 1.047 164 V CA 1.783 63.760 62.300 -0.538 0.000 1.035 164 V CB -0.692 30.711 31.823 -0.701 0.000 0.658 164 V HN 0.354 nan 8.190 nan 0.000 0.452 165 K N 0.004 120.229 120.400 -0.292 0.000 2.063 165 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 165 K C 2.445 179.036 176.600 -0.015 0.000 1.048 165 K CA 1.791 58.044 56.287 -0.058 0.000 0.928 165 K CB -0.358 32.134 32.500 -0.013 0.000 0.713 165 K HN 0.316 nan 8.250 nan 0.000 0.442 166 S N 0.417 116.075 115.700 -0.071 0.000 2.382 166 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 166 S C 2.005 176.583 174.600 -0.036 0.000 1.027 166 S CA 1.106 59.280 58.200 -0.042 0.000 0.991 166 S CB -0.187 62.978 63.200 -0.058 0.000 0.823 166 S HN 0.446 nan 8.310 nan 0.000 0.469 167 A N 1.169 123.928 122.820 -0.102 0.000 1.858 167 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 167 A C 1.869 179.474 177.584 0.034 0.000 1.190 167 A CA 1.332 53.313 52.037 -0.093 0.000 0.617 167 A CB -0.932 17.936 19.000 -0.221 0.000 0.827 167 A HN 0.631 nan 8.150 nan 0.000 0.443 168 W N 0.093 121.372 121.300 -0.035 0.000 2.338 168 W HA -0.105 4.555 4.660 -0.000 0.000 0.304 168 W C 2.300 178.803 176.519 -0.027 0.000 1.212 168 W CA 1.111 58.437 57.345 -0.031 0.000 1.264 168 W CB -0.992 28.450 29.460 -0.030 0.000 1.142 168 W HN 0.583 nan 8.180 nan 0.000 0.512 169 E N 0.588 120.908 120.200 0.200 0.000 2.110 169 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 169 E C 1.986 178.626 176.600 0.065 0.000 0.988 169 E CA 1.442 57.905 56.400 0.105 0.000 0.804 169 E CB -0.033 29.707 29.700 0.068 0.000 0.745 169 E HN 0.337 nan 8.360 nan 0.000 0.458 170 R N -1.143 119.390 120.500 0.055 0.000 2.320 170 R HA 0.155 4.495 4.340 -0.000 0.000 0.211 170 R C 1.167 177.489 176.300 0.037 0.000 0.931 170 R CA 0.702 56.821 56.100 0.032 0.000 1.071 170 R CB 0.260 30.568 30.300 0.013 0.000 1.025 170 R HN 0.144 nan 8.270 nan 0.000 0.495 171 G N 0.753 109.591 108.800 0.063 0.000 2.157 171 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.239 171 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.239 171 G C -0.156 174.783 174.900 0.065 0.000 0.982 171 G CA 0.194 45.328 45.100 0.057 0.000 0.650 171 G HN 0.524 nan 8.290 nan 0.000 0.527 172 Q N 0.541 120.386 119.800 0.075 0.000 2.352 172 Q HA 0.420 4.760 4.340 -0.000 0.000 0.260 172 Q C 0.470 176.535 176.000 0.108 0.000 0.976 172 Q CA -0.209 55.627 55.803 0.055 0.000 0.881 172 Q CB 0.415 29.160 28.738 0.012 0.000 1.235 172 Q HN 0.365 nan 8.270 nan 0.000 0.419 173 K N 3.960 124.396 120.400 0.059 0.000 2.258 173 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 173 K C -1.609 175.022 176.600 0.052 0.000 1.051 173 K CA -0.468 55.858 56.287 0.066 0.000 0.923 173 K CB 0.464 32.971 32.500 0.012 0.000 1.046 173 K HN 0.467 nan 8.250 nan 0.000 0.474 174 L N 3.380 124.687 121.223 0.140 0.000 2.676 174 L HA 0.261 4.601 4.340 -0.000 0.000 0.262 174 L C -1.510 175.503 176.870 0.239 0.000 0.932 174 L CA 0.002 54.919 54.840 0.128 0.000 0.932 174 L CB 1.812 43.918 42.059 0.077 0.000 1.355 174 L HN 0.711 nan 8.230 nan 0.000 0.421 175 S N 5.073 120.851 115.700 0.130 0.000 2.532 175 S HA 0.930 5.400 4.470 -0.000 0.000 0.301 175 S C -0.896 173.751 174.600 0.078 0.000 1.083 175 S CA -0.798 57.482 58.200 0.134 0.000 1.025 175 S CB 1.660 64.953 63.200 0.155 0.000 1.056 175 S HN 0.609 nan 8.310 nan 0.000 0.494 176 L N 3.338 124.531 121.223 -0.051 0.000 2.346 176 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 176 L C -0.234 176.457 176.870 -0.299 0.000 1.006 176 L CA -0.801 54.003 54.840 -0.059 0.000 0.817 176 L CB 1.586 43.677 42.059 0.054 0.000 1.272 176 L HN 0.724 nan 8.230 nan 0.000 0.421 177 H N 1.179 120.223 119.070 -0.043 0.000 2.821 177 H HA 0.619 5.175 4.556 -0.000 0.000 0.373 177 H C -0.611 174.526 175.328 -0.319 0.000 1.165 177 H CA -0.857 55.100 56.048 -0.151 0.000 1.154 177 H CB 2.757 32.322 29.762 -0.328 0.000 1.765 177 H HN 0.750 nan 8.280 nan 0.000 0.549 178 G N 1.674 110.396 108.800 -0.130 0.000 2.753 178 G HA2 0.371 4.331 3.960 -0.000 0.000 0.282 178 G HA3 0.371 4.331 3.960 -0.000 0.000 0.282 178 G C -1.514 173.437 174.900 0.084 0.000 1.512 178 G CA -0.474 44.544 45.100 -0.137 0.000 1.076 178 G HN 0.287 nan 8.290 nan 0.000 0.545 179 W N 1.255 122.547 121.300 -0.014 0.000 2.762 179 W HA 0.764 5.424 4.660 -0.000 0.000 0.355 179 W C -0.672 175.871 176.519 0.039 0.000 1.124 179 W CA -1.361 55.996 57.345 0.019 0.000 1.141 179 W CB 1.799 31.277 29.460 0.031 0.000 1.432 179 W HN 0.297 nan 8.180 nan 0.000 0.586 180 V N 1.814 121.934 119.914 0.344 0.000 2.638 180 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 180 V C -1.161 175.121 176.094 0.312 0.000 1.052 180 V CA -0.978 61.481 62.300 0.265 0.000 0.885 180 V CB 2.002 33.914 31.823 0.147 0.000 0.999 180 V HN 0.356 nan 8.190 nan 0.000 0.424 181 F N 4.028 124.102 119.950 0.208 0.000 2.415 181 F HA 0.628 5.155 4.527 0.000 0.000 0.348 181 F C -0.090 175.800 175.800 0.148 0.000 1.119 181 F CA -0.131 57.984 58.000 0.191 0.000 1.069 181 F CB 1.146 40.281 39.000 0.226 0.000 1.124 181 F HN 0.540 nan 8.300 nan 0.000 0.472 182 D N 4.929 124.945 120.400 -0.641 0.000 2.233 182 D HA 0.198 4.838 4.640 -0.000 0.000 0.240 182 D C 0.497 176.340 176.300 -0.763 0.000 1.074 182 D CA -0.332 53.377 54.000 -0.485 0.000 0.838 182 D CB 1.983 42.655 40.800 -0.215 0.000 1.124 182 D HN 0.448 nan 8.370 nan 0.000 0.475 183 V N 1.347 121.015 119.914 -0.411 0.000 3.647 183 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 183 V C 0.613 176.616 176.094 -0.152 0.000 1.314 183 V CA 0.374 62.517 62.300 -0.262 0.000 1.125 183 V CB -0.686 31.134 31.823 -0.005 0.000 0.907 183 V HN 0.411 nan 8.190 nan 0.000 0.434 184 N N 1.528 120.137 118.700 -0.153 0.000 2.230 184 N HA 0.115 4.855 4.740 -0.000 0.000 0.202 184 N C 0.416 175.856 175.510 -0.118 0.000 1.119 184 N CA 0.764 53.755 53.050 -0.098 0.000 0.851 184 N CB 0.388 38.840 38.487 -0.058 0.000 0.990 184 N HN 0.812 nan 8.380 nan 0.000 0.497 185 D N -2.920 117.358 120.400 -0.204 0.000 2.411 185 D HA 0.102 4.742 4.640 -0.000 0.000 0.374 185 D C 0.998 176.934 176.300 -0.607 0.000 1.187 185 D CA 0.324 54.148 54.000 -0.293 0.000 0.928 185 D CB -0.349 40.379 40.800 -0.121 0.000 1.402 185 D HN -0.003 nan 8.370 nan 0.000 0.478 186 G N 0.165 108.657 108.800 -0.513 0.000 2.141 186 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 186 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 186 G C -0.242 174.458 174.900 -0.333 0.000 0.982 186 G CA -0.061 44.799 45.100 -0.401 0.000 0.662 186 G HN 0.332 nan 8.290 nan 0.000 0.527 187 F N 0.443 120.314 119.950 -0.131 0.000 2.420 187 F HA 0.643 5.170 4.527 -0.000 0.000 0.342 187 F C 1.133 176.912 175.800 -0.035 0.000 1.113 187 F CA -1.224 56.748 58.000 -0.046 0.000 1.059 187 F CB 1.139 40.099 39.000 -0.065 0.000 1.128 187 F HN -0.085 nan 8.300 nan 0.000 0.475 188 L N 3.486 124.880 121.223 0.284 0.000 2.452 188 L HA 0.418 4.758 4.340 -0.000 0.000 0.267 188 L C -0.470 176.434 176.870 0.056 0.000 1.188 188 L CA -0.459 54.506 54.840 0.207 0.000 0.821 188 L CB 0.844 42.970 42.059 0.110 0.000 1.102 188 L HN 0.325 nan 8.230 nan 0.000 0.470 189 V N 0.941 120.885 119.914 0.050 0.000 2.577 189 V HA 0.198 4.318 4.120 -0.000 0.000 0.303 189 V C -0.586 175.518 176.094 0.017 0.000 1.042 189 V CA -0.836 61.461 62.300 -0.005 0.000 0.872 189 V CB 1.899 33.732 31.823 0.018 0.000 0.998 189 V HN 0.632 nan 8.190 nan 0.000 0.423 190 D N 3.335 123.706 120.400 -0.049 0.000 2.390 190 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 190 D C 0.816 177.193 176.300 0.128 0.000 1.144 190 D CA 0.068 54.110 54.000 0.070 0.000 0.880 190 D CB 1.522 42.330 40.800 0.014 0.000 1.182 190 D HN 0.439 nan 8.370 nan 0.000 0.451 191 Q N 2.571 122.493 119.800 0.203 0.000 2.408 191 Q HA 0.176 4.516 4.340 -0.000 0.000 0.205 191 Q C 1.416 177.477 176.000 0.103 0.000 0.919 191 Q CA 0.776 56.655 55.803 0.125 0.000 0.932 191 Q CB 0.769 29.578 28.738 0.119 0.000 1.058 191 Q HN 0.836 nan 8.270 nan 0.000 0.517 192 G N 0.029 108.912 108.800 0.139 0.000 2.213 192 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 192 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 192 G C 0.148 175.110 174.900 0.104 0.000 0.992 192 G CA 0.138 45.301 45.100 0.105 0.000 0.632 192 G HN 0.196 nan 8.290 nan 0.000 0.511 193 V N 2.577 122.562 119.914 0.118 0.000 2.408 193 V HA 0.732 4.852 4.120 -0.000 0.000 0.267 193 V C 0.408 176.570 176.094 0.113 0.000 1.047 193 V CA 0.181 62.554 62.300 0.122 0.000 0.937 193 V CB 1.440 33.355 31.823 0.154 0.000 0.999 193 V HN 0.408 nan 8.190 nan 0.000 0.472 194 M N 5.167 124.819 119.600 0.088 0.000 2.206 194 M HA 0.673 5.153 4.480 -0.000 0.000 0.272 194 M C -1.047 175.262 176.300 0.015 0.000 1.012 194 M CA -0.327 54.990 55.300 0.029 0.000 0.986 194 M CB 1.776 34.421 32.600 0.075 0.000 1.740 194 M HN 0.699 nan 8.290 nan 0.000 0.472 195 A N 2.956 125.777 122.820 0.002 0.000 2.371 195 A HA 0.796 5.116 4.320 -0.000 0.000 0.311 195 A C 0.361 177.974 177.584 0.048 0.000 1.068 195 A CA -0.249 51.811 52.037 0.039 0.000 0.744 195 A CB 0.911 20.003 19.000 0.153 0.000 1.239 195 A HN 0.858 nan 8.150 nan 0.000 0.435 196 T N -2.043 112.457 114.554 -0.091 0.000 3.111 196 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 196 T C 0.258 174.580 174.700 -0.631 0.000 0.983 196 T CA 0.552 62.578 62.100 -0.123 0.000 0.900 196 T CB -0.824 67.996 68.868 -0.080 0.000 1.132 196 T HN 1.931 nan 8.240 nan 0.000 0.531 197 S N -0.367 114.635 115.700 -1.163 0.000 2.627 197 S HA 0.546 5.016 4.470 -0.000 0.000 0.268 197 S C 0.225 173.981 174.600 -1.407 0.000 1.130 197 S CA -0.828 56.334 58.200 -1.731 0.000 0.819 197 S CB 1.764 64.503 63.200 -0.767 0.000 1.100 197 S HN 0.040 nan 8.310 nan 0.000 0.465 198 R N 0.938 120.901 120.500 -0.895 0.000 2.092 198 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 198 R C 1.530 177.752 176.300 -0.130 0.000 1.119 198 R CA 2.374 58.337 56.100 -0.228 0.000 0.970 198 R CB -1.040 29.278 30.300 0.031 0.000 0.864 198 R HN 0.815 nan 8.270 nan 0.000 0.440 199 E N -1.006 119.090 120.200 -0.174 0.000 2.072 199 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 199 E C 1.821 178.381 176.600 -0.067 0.000 0.982 199 E CA 1.838 58.187 56.400 -0.086 0.000 0.803 199 E CB -0.378 29.270 29.700 -0.087 0.000 0.755 199 E HN 0.575 nan 8.360 nan 0.000 0.453 200 T N -0.014 114.464 114.554 -0.127 0.000 2.915 200 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 200 T C 1.858 176.555 174.700 -0.005 0.000 1.071 200 T CA 0.731 62.787 62.100 -0.073 0.000 1.132 200 T CB -0.273 68.532 68.868 -0.104 0.000 0.878 200 T HN 0.042 nan 8.240 nan 0.000 0.479 201 L N 1.467 122.688 121.223 -0.002 0.000 1.989 201 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 201 L C 2.607 179.602 176.870 0.209 0.000 1.071 201 L CA 1.937 56.861 54.840 0.140 0.000 0.749 201 L CB -0.786 41.396 42.059 0.205 0.000 0.890 201 L HN 0.099 nan 8.230 nan 0.000 0.431 202 E N -0.044 120.265 120.200 0.183 0.000 2.038 202 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 202 E C 2.333 179.022 176.600 0.147 0.000 1.000 202 E CA 2.034 58.553 56.400 0.199 0.000 0.803 202 E CB -0.412 29.376 29.700 0.147 0.000 0.750 202 E HN 0.611 nan 8.360 nan 0.000 0.448 203 I N 0.641 121.261 120.570 0.084 0.000 2.127 203 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 203 I C 2.732 178.878 176.117 0.048 0.000 1.075 203 I CA 1.376 62.706 61.300 0.049 0.000 1.334 203 I CB -0.467 37.546 38.000 0.022 0.000 1.040 203 I HN 0.064 nan 8.210 nan 0.000 0.405 204 S N 0.050 115.789 115.700 0.066 0.000 2.382 204 S HA -0.263 4.207 4.470 -0.000 0.000 0.228 204 S C 2.202 176.847 174.600 0.076 0.000 1.027 204 S CA 1.281 59.520 58.200 0.065 0.000 0.991 204 S CB -0.519 62.727 63.200 0.076 0.000 0.823 204 S HN 0.480 nan 8.310 nan 0.000 0.469 205 Y N 2.212 122.506 120.300 -0.011 0.000 2.097 205 Y HA -0.093 4.457 4.550 0.000 0.000 0.282 205 Y C 2.369 178.220 175.900 -0.081 0.000 1.152 205 Y CA 2.052 60.112 58.100 -0.066 0.000 1.136 205 Y CB -0.525 37.828 38.460 -0.179 0.000 0.975 205 Y HN 0.206 nan 8.280 nan 0.000 0.498 206 R N -0.108 120.272 120.500 -0.199 0.000 2.081 206 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 206 R C 1.927 178.118 176.300 -0.181 0.000 1.131 206 R CA 1.419 57.368 56.100 -0.251 0.000 0.960 206 R CB -0.397 29.855 30.300 -0.079 0.000 0.856 206 R HN 0.378 nan 8.270 nan 0.000 0.436 207 N N 0.748 119.389 118.700 -0.098 0.000 2.188 207 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 207 N C 1.625 177.090 175.510 -0.075 0.000 1.018 207 N CA 1.417 54.428 53.050 -0.065 0.000 0.858 207 N CB -0.352 38.119 38.487 -0.026 0.000 0.989 207 N HN 0.206 nan 8.380 nan 0.000 0.426 208 A N 1.511 124.278 122.820 -0.089 0.000 1.883 208 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 208 A C 2.064 179.580 177.584 -0.112 0.000 1.186 208 A CA 1.022 53.014 52.037 -0.076 0.000 0.624 208 A CB -0.553 18.414 19.000 -0.055 0.000 0.822 208 A HN 0.125 nan 8.150 nan 0.000 0.444 209 I N 0.072 120.521 120.570 -0.202 0.000 2.208 209 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 209 I C 2.910 178.971 176.117 -0.094 0.000 1.097 209 I CA 1.507 62.701 61.300 -0.177 0.000 1.363 209 I CB -1.666 36.171 38.000 -0.272 0.000 1.051 209 I HN 0.379 nan 8.210 nan 0.000 0.413 210 A N 0.525 123.290 122.820 -0.091 0.000 1.902 210 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 210 A C 2.529 180.092 177.584 -0.035 0.000 1.181 210 A CA 1.284 53.289 52.037 -0.052 0.000 0.623 210 A CB -0.568 18.402 19.000 -0.050 0.000 0.818 210 A HN 0.284 nan 8.150 nan 0.000 0.443 211 R N -0.870 119.608 120.500 -0.037 0.000 2.073 211 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 211 R C 1.869 178.156 176.300 -0.022 0.000 1.134 211 R CA 1.276 57.362 56.100 -0.024 0.000 0.952 211 R CB -0.356 29.931 30.300 -0.020 0.000 0.850 211 R HN 0.375 nan 8.270 nan 0.000 0.433 212 L N 0.606 121.811 121.223 -0.029 0.000 2.191 212 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 212 L C 1.932 178.792 176.870 -0.016 0.000 1.103 212 L CA 1.553 56.376 54.840 -0.027 0.000 0.769 212 L CB -0.913 41.119 42.059 -0.044 0.000 0.908 212 L HN 0.132 nan 8.230 nan 0.000 0.438 213 S N -0.435 115.259 115.700 -0.009 0.000 2.515 213 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 213 S C 0.969 175.574 174.600 0.009 0.000 0.987 213 S CA 0.112 58.318 58.200 0.010 0.000 0.936 213 S CB 0.020 63.231 63.200 0.017 0.000 0.766 213 S HN 0.129 nan 8.310 nan 0.000 0.528 214 I N 3.092 123.662 120.570 -0.000 0.000 2.308 214 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 214 I C -0.215 175.901 176.117 -0.001 0.000 1.078 214 I CA -0.141 61.159 61.300 -0.000 0.000 1.292 214 I CB -0.295 37.702 38.000 -0.005 0.000 1.423 214 I HN 0.103 nan 8.210 nan 0.000 0.493 215 L N 5.984 127.208 121.223 0.002 0.000 2.264 215 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 215 L C 0.754 177.622 176.870 -0.002 0.000 1.044 215 L CA -0.552 54.287 54.840 -0.000 0.000 0.807 215 L CB 1.206 43.266 42.059 0.003 0.000 1.192 215 L HN 0.487 nan 8.230 nan 0.000 0.425 216 D N 0.000 120.397 120.400 -0.005 0.000 6.856 216 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 216 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 216 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683