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 2hwb_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTTTLPGS GQFLTTDDRQ SPSALPNYEP TPRIHIPGKV HNLLEIIQVD DATA SEQUENCE TLIPMNNTHT KDEVNSYLIP LNANRQNEQV FGTNLFIGDG VFKTTLLGEI DATA SEQUENCE VQYYTHWSGS LRFSLMYTGP ALSSAKLILA YTPPGARGPQ DRREAMLGTH DATA SEQUENCE VVWDIGLQST IVMTIPWTSG VQFRYTDPDT YTSAGFLSCW YQTSLILPPE DATA SEQUENCE TTGQVYLLSF ISACPDFKLR LMKDTQTISQ TVALTE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 L N 3.778 125.002 121.223 0.001 0.000 2.418 2 L HA 0.656 4.996 4.340 -0.000 0.000 0.274 2 L C -1.758 175.113 176.870 0.002 0.000 1.135 2 L CA -1.281 53.560 54.840 0.001 0.000 0.870 2 L CB 0.175 42.235 42.059 0.002 0.000 1.154 2 L HN 0.249 nan 8.230 nan 0.000 0.462 3 P HA 0.300 nan 4.420 nan 0.000 0.271 3 P C -0.946 176.355 177.300 0.002 0.000 1.226 3 P CA -0.198 62.903 63.100 0.002 0.000 0.765 3 P CB 0.702 32.403 31.700 0.002 0.000 0.835 4 T N -0.921 113.635 114.554 0.002 0.000 2.907 4 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 4 T C -0.559 174.143 174.700 0.003 0.000 1.066 4 T CA -0.700 61.401 62.100 0.003 0.000 1.012 4 T CB 1.608 70.478 68.868 0.003 0.000 1.184 4 T HN 0.160 nan 8.240 nan 0.000 0.522 5 T N 1.977 116.533 114.554 0.003 0.000 2.879 5 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 5 T C -0.174 174.528 174.700 0.004 0.000 0.993 5 T CA -0.695 61.407 62.100 0.003 0.000 0.975 5 T CB 1.436 70.305 68.868 0.003 0.000 0.981 5 T HN 1.061 nan 8.240 nan 0.000 0.439 6 T N 2.205 116.761 114.554 0.004 0.000 2.909 6 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 6 T C 0.118 174.822 174.700 0.006 0.000 1.002 6 T CA -0.829 61.274 62.100 0.006 0.000 1.074 6 T CB 0.421 69.292 68.868 0.006 0.000 0.984 6 T HN 0.350 nan 8.240 nan 0.000 0.495 7 L N 2.142 123.369 121.223 0.007 0.000 2.400 7 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 7 L C -1.940 174.934 176.870 0.008 0.000 1.061 7 L CA -2.804 52.040 54.840 0.007 0.000 0.799 7 L CB 0.180 42.243 42.059 0.006 0.000 1.240 7 L HN 0.448 nan 8.230 nan 0.000 0.461 8 P HA 0.063 nan 4.420 nan 0.000 0.264 8 P C 0.639 177.944 177.300 0.009 0.000 1.183 8 P CA 0.780 63.885 63.100 0.007 0.000 0.763 8 P CB 0.686 32.389 31.700 0.005 0.000 0.807 9 G N 1.411 110.218 108.800 0.011 0.000 2.218 9 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 9 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 9 G C 0.393 175.306 174.900 0.020 0.000 0.994 9 G CA -0.049 45.060 45.100 0.015 0.000 0.637 9 G HN 0.595 nan 8.290 nan 0.000 0.505 10 S N 0.431 116.141 115.700 0.017 0.000 2.558 10 S HA 0.400 4.870 4.470 -0.000 0.000 0.287 10 S C 1.764 176.379 174.600 0.024 0.000 1.321 10 S CA 1.469 59.681 58.200 0.019 0.000 1.048 10 S CB 0.887 64.096 63.200 0.014 0.000 0.844 10 S HN 2.139 nan 8.310 nan 0.000 0.512 11 G N 1.261 110.078 108.800 0.028 0.000 2.196 11 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.268 11 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.268 11 G C 0.152 175.085 174.900 0.056 0.000 0.975 11 G CA 0.819 45.940 45.100 0.034 0.000 0.648 11 G HN 0.923 nan 8.290 nan 0.000 0.538 12 Q N -0.562 119.275 119.800 0.062 0.000 2.368 12 Q HA 0.555 4.895 4.340 -0.000 0.000 0.237 12 Q C -0.540 175.559 176.000 0.165 0.000 0.987 12 Q CA -0.658 55.198 55.803 0.088 0.000 0.896 12 Q CB 0.781 29.550 28.738 0.052 0.000 1.241 12 Q HN 0.652 nan 8.270 nan 0.000 0.485 13 F N 3.917 123.865 119.950 -0.003 0.000 2.403 13 F HA 0.407 4.934 4.527 -0.000 0.000 0.355 13 F C -1.986 173.811 175.800 -0.004 0.000 1.119 13 F CA -1.838 56.160 58.000 -0.004 0.000 1.007 13 F CB 1.025 40.022 39.000 -0.004 0.000 1.194 13 F HN 0.546 nan 8.300 nan 0.000 0.443 14 L N 7.199 128.410 121.223 -0.021 0.000 2.280 14 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 14 L C 1.192 177.908 176.870 -0.257 0.000 1.023 14 L CA 0.094 54.820 54.840 -0.189 0.000 0.819 14 L CB 1.076 43.105 42.059 -0.049 0.000 1.212 14 L HN 0.777 nan 8.230 nan 0.000 0.420 15 T N -0.683 113.607 114.554 -0.441 0.000 3.025 15 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 15 T C 1.188 175.852 174.700 -0.060 0.000 1.126 15 T CA 1.680 63.615 62.100 -0.275 0.000 1.105 15 T CB -0.362 68.329 68.868 -0.296 0.000 0.884 15 T HN 0.647 nan 8.240 nan 0.000 0.522 16 T N 0.838 115.360 114.554 -0.053 0.000 3.054 16 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 16 T C 0.175 174.880 174.700 0.008 0.000 1.035 16 T CA -0.449 61.642 62.100 -0.016 0.000 0.941 16 T CB -0.140 68.705 68.868 -0.037 0.000 1.026 16 T HN 0.431 nan 8.240 nan 0.000 0.533 17 D N 1.720 122.137 120.400 0.027 0.000 2.358 17 D HA 0.229 4.869 4.640 -0.000 0.000 0.244 17 D C -0.628 175.700 176.300 0.046 0.000 1.163 17 D CA -0.222 53.801 54.000 0.038 0.000 0.945 17 D CB 1.137 41.970 40.800 0.054 0.000 1.152 17 D HN 0.043 nan 8.370 nan 0.000 0.451 18 D N 1.052 121.474 120.400 0.037 0.000 2.358 18 D HA 0.249 4.889 4.640 -0.000 0.000 0.253 18 D C -0.855 175.462 176.300 0.028 0.000 1.288 18 D CA -0.618 53.402 54.000 0.033 0.000 0.950 18 D CB 0.351 41.167 40.800 0.026 0.000 1.197 18 D HN 0.161 nan 8.370 nan 0.000 0.550 19 R N 2.064 122.582 120.500 0.029 0.000 2.922 19 R HA 0.532 4.872 4.340 -0.000 0.000 0.256 19 R C -0.035 176.274 176.300 0.015 0.000 1.138 19 R CA -0.814 55.299 56.100 0.022 0.000 0.995 19 R CB 0.176 30.489 30.300 0.023 0.000 1.226 19 R HN 0.359 nan 8.270 nan 0.000 0.481 20 Q N 0.376 120.182 119.800 0.011 0.000 2.260 20 Q HA 0.536 4.876 4.340 -0.000 0.000 0.238 20 Q C -0.547 175.454 176.000 0.000 0.000 0.948 20 Q CA -0.292 55.515 55.803 0.006 0.000 0.895 20 Q CB 1.483 30.224 28.738 0.006 0.000 1.218 20 Q HN 0.407 nan 8.270 nan 0.000 0.470 21 S N 1.017 116.714 115.700 -0.004 0.000 2.564 21 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 21 S C -2.453 172.140 174.600 -0.012 0.000 1.124 21 S CA -1.078 57.114 58.200 -0.013 0.000 0.869 21 S CB 1.383 64.572 63.200 -0.019 0.000 1.105 21 S HN 0.538 nan 8.310 nan 0.000 0.472 22 P HA 0.213 nan 4.420 nan 0.000 0.271 22 P C -0.650 176.640 177.300 -0.016 0.000 1.216 22 P CA -0.197 62.895 63.100 -0.013 0.000 0.776 22 P CB 0.596 32.287 31.700 -0.015 0.000 0.881 23 S N 1.100 116.793 115.700 -0.011 0.000 2.523 23 S HA 0.372 4.842 4.470 -0.000 0.000 0.275 23 S C 1.404 175.991 174.600 -0.022 0.000 1.281 23 S CA -0.069 58.121 58.200 -0.016 0.000 1.050 23 S CB 0.442 63.641 63.200 -0.003 0.000 0.937 23 S HN 0.520 nan 8.310 nan 0.000 0.492 24 A N 5.264 128.061 122.820 -0.038 0.000 1.969 24 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 24 A C 0.950 178.511 177.584 -0.039 0.000 1.169 24 A CA 0.834 52.846 52.037 -0.041 0.000 0.635 24 A CB -0.386 18.581 19.000 -0.055 0.000 0.810 24 A HN 0.812 nan 8.150 nan 0.000 0.445 25 L N 1.725 122.918 121.223 -0.050 0.000 2.494 25 L HA 0.275 4.615 4.340 -0.000 0.000 0.251 25 L C -2.568 174.324 176.870 0.037 0.000 1.119 25 L CA -1.800 53.021 54.840 -0.032 0.000 1.026 25 L CB 0.287 42.257 42.059 -0.147 0.000 1.370 25 L HN 0.083 nan 8.230 nan 0.000 0.426 26 P HA 0.075 nan 4.420 nan 0.000 0.267 26 P C -0.025 177.322 177.300 0.078 0.000 1.205 26 P CA 0.305 63.433 63.100 0.047 0.000 0.765 26 P CB 0.773 32.490 31.700 0.028 0.000 0.828 27 N N -1.200 117.550 118.700 0.083 0.000 2.909 27 N HA -0.256 4.484 4.740 -0.000 0.000 0.242 27 N C -0.300 175.265 175.510 0.092 0.000 0.975 27 N CA 0.608 53.703 53.050 0.075 0.000 0.921 27 N CB -2.046 36.471 38.487 0.051 0.000 1.112 27 N HN 0.559 nan 8.380 nan 0.000 0.581 28 Y N 1.814 122.113 120.300 -0.001 0.000 2.411 28 Y HA 0.239 4.789 4.550 -0.000 0.000 0.333 28 Y C 0.304 176.204 175.900 -0.000 0.000 1.186 28 Y CA 0.147 58.246 58.100 -0.001 0.000 1.381 28 Y CB 0.580 39.039 38.460 -0.002 0.000 1.273 28 Y HN 0.026 nan 8.280 nan 0.000 0.546 29 E N 8.139 127.937 120.200 -0.670 0.000 2.073 29 E HA 0.278 4.628 4.350 -0.000 0.000 0.269 29 E C -2.271 173.998 176.600 -0.551 0.000 0.917 29 E CA -2.238 53.896 56.400 -0.443 0.000 0.757 29 E CB 0.702 30.231 29.700 -0.285 0.000 1.111 29 E HN 0.532 nan 8.360 nan 0.000 0.410 30 P HA 0.014 nan 4.420 nan 0.000 0.272 30 P C -0.369 176.902 177.300 -0.047 0.000 1.230 30 P CA -0.343 62.751 63.100 -0.010 0.000 0.788 30 P CB 0.482 32.261 31.700 0.132 0.000 0.949 31 T N 3.100 117.655 114.554 0.000 0.000 2.940 31 T HA 0.179 4.529 4.350 -0.000 0.000 0.309 31 T C -1.851 172.849 174.700 -0.000 0.000 1.056 31 T CA -0.467 61.628 62.100 -0.008 0.000 1.137 31 T CB -0.900 67.977 68.868 0.015 0.000 0.976 31 T HN 0.390 nan 8.240 nan 0.000 0.547 32 P HA 0.145 nan 4.420 nan 0.000 0.268 32 P C -0.137 177.170 177.300 0.011 0.000 1.208 32 P CA -0.267 62.834 63.100 0.001 0.000 0.777 32 P CB 0.474 32.173 31.700 -0.002 0.000 0.875 33 R N 1.971 122.481 120.500 0.017 0.000 2.441 33 R HA 0.529 4.869 4.340 -0.000 0.000 0.284 33 R C 0.696 177.013 176.300 0.028 0.000 1.070 33 R CA -0.662 55.450 56.100 0.021 0.000 1.047 33 R CB 0.392 30.707 30.300 0.026 0.000 1.016 33 R HN 0.526 nan 8.270 nan 0.000 0.477 34 I N -1.851 118.737 120.570 0.029 0.000 3.217 34 I HA 0.434 4.604 4.170 -0.000 0.000 0.308 34 I C -0.232 175.933 176.117 0.080 0.000 1.091 34 I CA -1.202 60.129 61.300 0.051 0.000 1.013 34 I CB 1.472 39.495 38.000 0.038 0.000 1.250 34 I HN 0.542 nan 8.210 nan 0.000 0.496 35 H N 1.423 120.493 119.070 0.001 0.000 2.548 35 H HA 0.660 5.216 4.556 -0.000 0.000 0.331 35 H C -1.302 174.024 175.328 -0.002 0.000 1.093 35 H CA -0.139 55.910 56.048 0.001 0.000 1.367 35 H CB 0.921 30.684 29.762 0.002 0.000 1.455 35 H HN 0.536 nan 8.280 nan 0.000 0.519 36 I N 7.245 127.414 120.570 -0.668 0.000 2.499 36 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 36 I C -2.074 173.667 176.117 -0.626 0.000 1.048 36 I CA -2.186 58.837 61.300 -0.462 0.000 1.062 36 I CB 2.141 40.011 38.000 -0.217 0.000 1.238 36 I HN 0.607 nan 8.210 nan 0.000 0.426 37 P HA 0.164 nan 4.420 nan 0.000 0.271 37 P C 0.645 177.856 177.300 -0.148 0.000 1.233 37 P CA 0.279 63.255 63.100 -0.208 0.000 0.789 37 P CB 0.624 32.291 31.700 -0.056 0.000 0.951 38 G N -0.486 108.261 108.800 -0.088 0.000 2.132 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 38 G C 0.145 174.982 174.900 -0.105 0.000 0.989 38 G CA 0.217 45.269 45.100 -0.080 0.000 0.676 38 G HN 0.754 nan 8.290 nan 0.000 0.522 39 K N 0.416 120.737 120.400 -0.132 0.000 2.401 39 K HA 0.485 4.805 4.320 -0.000 0.000 0.278 39 K C 0.432 176.856 176.600 -0.294 0.000 1.018 39 K CA -0.239 55.923 56.287 -0.210 0.000 0.981 39 K CB 0.691 33.058 32.500 -0.221 0.000 0.933 39 K HN 0.091 nan 8.250 nan 0.000 0.477 40 V N 5.218 124.953 119.914 -0.299 0.000 2.483 40 V HA 0.212 4.332 4.120 -0.000 0.000 0.295 40 V C -0.078 175.795 176.094 -0.368 0.000 1.035 40 V CA -0.459 61.689 62.300 -0.254 0.000 0.896 40 V CB 1.357 33.109 31.823 -0.118 0.000 0.986 40 V HN 0.943 nan 8.190 nan 0.000 0.447 41 H N 1.956 121.026 119.070 -0.001 0.000 2.594 41 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 41 H C 0.635 175.966 175.328 0.004 0.000 0.982 41 H CA 0.093 56.142 56.048 0.002 0.000 1.228 41 H CB 0.486 30.250 29.762 0.004 0.000 1.447 41 H HN 0.584 nan 8.280 nan 0.000 0.485 42 N N -0.104 118.673 118.700 0.127 0.000 2.238 42 N HA 0.237 4.977 4.740 -0.000 0.000 0.302 42 N C 0.170 175.706 175.510 0.045 0.000 1.072 42 N CA -0.353 52.742 53.050 0.076 0.000 0.792 42 N CB 1.725 40.252 38.487 0.066 0.000 1.425 42 N HN -0.019 nan 8.380 nan 0.000 0.478 43 L N 1.995 123.241 121.223 0.038 0.000 2.362 43 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 43 L C 1.598 178.484 176.870 0.027 0.000 1.134 43 L CA 0.718 55.581 54.840 0.038 0.000 0.807 43 L CB -0.261 41.841 42.059 0.071 0.000 0.927 43 L HN 0.622 nan 8.230 nan 0.000 0.447 44 L N -0.445 120.791 121.223 0.022 0.000 2.275 44 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 44 L C 2.305 179.187 176.870 0.019 0.000 1.119 44 L CA 0.904 55.760 54.840 0.027 0.000 0.790 44 L CB -0.246 41.833 42.059 0.034 0.000 0.919 44 L HN 0.322 nan 8.230 nan 0.000 0.443 45 E N 0.495 120.710 120.200 0.025 0.000 2.072 45 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 45 E C 2.203 178.804 176.600 0.000 0.000 0.982 45 E CA 1.428 57.840 56.400 0.020 0.000 0.803 45 E CB -0.026 29.697 29.700 0.039 0.000 0.755 45 E HN 0.585 nan 8.360 nan 0.000 0.453 46 I N 0.003 120.572 120.570 -0.001 0.000 2.500 46 I HA -0.046 4.124 4.170 -0.000 0.000 0.252 46 I C 2.284 178.387 176.117 -0.024 0.000 1.142 46 I CA 0.846 62.139 61.300 -0.011 0.000 1.451 46 I CB -0.567 37.430 38.000 -0.005 0.000 1.093 46 I HN 0.046 nan 8.210 nan 0.000 0.430 47 I N -0.405 120.145 120.570 -0.033 0.000 3.241 47 I HA -0.121 4.049 4.170 -0.000 0.000 0.280 47 I C 1.701 177.746 176.117 -0.120 0.000 1.320 47 I CA 0.867 62.119 61.300 -0.080 0.000 1.413 47 I CB -0.582 37.351 38.000 -0.112 0.000 1.060 47 I HN 0.356 nan 8.210 nan 0.000 0.500 48 Q N 1.091 120.841 119.800 -0.083 0.000 2.392 48 Q HA 0.224 4.564 4.340 -0.000 0.000 0.203 48 Q C 0.503 176.461 176.000 -0.070 0.000 0.917 48 Q CA 0.060 55.812 55.803 -0.084 0.000 0.939 48 Q CB 0.645 29.349 28.738 -0.057 0.000 1.063 48 Q HN 0.436 nan 8.270 nan 0.000 0.516 49 V N 3.670 123.550 119.914 -0.056 0.000 2.555 49 V HA -0.000 4.120 4.120 -0.000 0.000 0.286 49 V C -0.082 175.985 176.094 -0.045 0.000 1.044 49 V CA -0.505 61.765 62.300 -0.050 0.000 1.026 49 V CB 0.681 32.482 31.823 -0.036 0.000 0.981 49 V HN 0.267 nan 8.190 nan 0.000 0.480 50 D N 2.848 123.217 120.400 -0.051 0.000 2.283 50 D HA 0.556 5.196 4.640 -0.000 0.000 0.248 50 D C 0.068 176.406 176.300 0.065 0.000 1.072 50 D CA -0.441 53.556 54.000 -0.005 0.000 0.929 50 D CB 1.284 42.067 40.800 -0.028 0.000 1.182 50 D HN 0.649 nan 8.370 nan 0.000 0.433 51 T N -1.949 112.666 114.554 0.100 0.000 2.906 51 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 51 T C 0.082 174.801 174.700 0.032 0.000 1.075 51 T CA -1.162 60.981 62.100 0.071 0.000 1.005 51 T CB 0.662 69.538 68.868 0.014 0.000 1.136 51 T HN 0.350 nan 8.240 nan 0.000 0.498 52 L N 1.566 122.705 121.223 -0.139 0.000 2.456 52 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 52 L C 0.012 176.810 176.870 -0.121 0.000 1.189 52 L CA -0.605 54.024 54.840 -0.351 0.000 0.846 52 L CB 0.277 41.949 42.059 -0.646 0.000 1.111 52 L HN 0.544 nan 8.230 nan 0.000 0.475 53 I N 4.754 125.283 120.570 -0.070 0.000 2.321 53 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 53 I C -1.904 174.275 176.117 0.102 0.000 0.998 53 I CA -1.898 59.418 61.300 0.026 0.000 1.227 53 I CB 1.670 39.633 38.000 -0.061 0.000 1.368 53 I HN 0.369 nan 8.210 nan 0.000 0.466 54 P HA 0.050 nan 4.420 nan 0.000 0.241 54 P C 0.560 177.727 177.300 -0.223 0.000 1.760 54 P CA -0.048 62.874 63.100 -0.297 0.000 1.081 54 P CB 0.545 31.934 31.700 -0.518 0.000 1.975 55 M N 2.701 122.189 119.600 -0.187 0.000 2.175 55 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 55 M C 1.368 177.575 176.300 -0.154 0.000 1.063 55 M CA 1.575 56.743 55.300 -0.220 0.000 1.119 55 M CB -0.501 31.907 32.600 -0.318 0.000 1.377 55 M HN 0.044 nan 8.290 nan 0.000 0.415 56 N N 0.530 119.162 118.700 -0.113 0.000 2.441 56 N HA -0.069 4.671 4.740 -0.000 0.000 0.225 56 N C 0.321 175.845 175.510 0.024 0.000 1.208 56 N CA -0.219 52.815 53.050 -0.026 0.000 0.847 56 N CB -0.258 38.251 38.487 0.037 0.000 1.121 56 N HN 0.349 nan 8.380 nan 0.000 0.479 57 N N 0.477 119.152 118.700 -0.042 0.000 2.562 57 N HA -0.201 4.539 4.740 -0.000 0.000 0.201 57 N C 1.476 176.991 175.510 0.007 0.000 1.043 57 N CA 1.427 54.460 53.050 -0.028 0.000 0.929 57 N CB -0.293 38.164 38.487 -0.050 0.000 0.945 57 N HN 0.508 nan 8.380 nan 0.000 0.454 58 T N -3.375 111.163 114.554 -0.027 0.000 3.113 58 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 58 T C 0.665 175.243 174.700 -0.203 0.000 1.143 58 T CA 0.382 62.406 62.100 -0.127 0.000 1.090 58 T CB -0.232 68.516 68.868 -0.201 0.000 0.922 58 T HN 0.257 nan 8.240 nan 0.000 0.521 59 H N 0.130 119.158 119.070 -0.069 0.000 2.548 59 H HA 0.452 5.008 4.556 -0.000 0.000 0.366 59 H C 1.573 176.868 175.328 -0.055 0.000 1.433 59 H CA 0.096 56.106 56.048 -0.062 0.000 1.443 59 H CB 0.283 29.998 29.762 -0.079 0.000 1.594 59 H HN 0.044 nan 8.280 nan 0.000 0.608 60 T N -1.065 113.544 114.554 0.092 0.000 2.985 60 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 60 T C -0.103 174.607 174.700 0.018 0.000 1.021 60 T CA -0.117 62.002 62.100 0.031 0.000 0.957 60 T CB 0.081 68.958 68.868 0.015 0.000 1.047 60 T HN 0.549 nan 8.240 nan 0.000 0.511 61 K N 0.889 121.299 120.400 0.018 0.000 2.508 61 K HA 0.324 4.644 4.320 -0.000 0.000 0.260 61 K C -1.831 174.742 176.600 -0.046 0.000 0.949 61 K CA -0.721 55.557 56.287 -0.015 0.000 0.834 61 K CB 1.550 34.041 32.500 -0.015 0.000 1.365 61 K HN -0.174 nan 8.250 nan 0.000 0.437 62 D N 2.461 122.821 120.400 -0.067 0.000 2.458 62 D HA 0.112 4.752 4.640 -0.000 0.000 0.243 62 D C -0.475 175.737 176.300 -0.147 0.000 1.146 62 D CA 0.747 54.678 54.000 -0.116 0.000 0.877 62 D CB 0.840 41.583 40.800 -0.096 0.000 1.176 62 D HN 0.418 nan 8.370 nan 0.000 0.461 63 E N 0.293 120.348 120.200 -0.241 0.000 2.413 63 E HA 0.173 4.523 4.350 -0.000 0.000 0.277 63 E C 0.434 176.856 176.600 -0.297 0.000 0.958 63 E CA -0.833 55.416 56.400 -0.253 0.000 0.779 63 E CB 1.890 31.407 29.700 -0.305 0.000 1.278 63 E HN -0.024 nan 8.360 nan 0.000 0.456 64 V N 1.454 121.262 119.914 -0.175 0.000 3.330 64 V HA -0.180 3.940 4.120 -0.000 0.000 0.273 64 V C 1.329 177.327 176.094 -0.160 0.000 1.179 64 V CA 1.453 63.710 62.300 -0.072 0.000 1.174 64 V CB -0.759 31.042 31.823 -0.037 0.000 0.794 64 V HN 0.605 nan 8.190 nan 0.000 0.527 65 N N 0.047 118.545 118.700 -0.338 0.000 2.299 65 N HA -0.021 4.719 4.740 -0.000 0.000 0.187 65 N C 1.735 177.007 175.510 -0.395 0.000 1.099 65 N CA 0.903 53.724 53.050 -0.382 0.000 0.867 65 N CB 0.427 38.625 38.487 -0.481 0.000 0.974 65 N HN 0.614 nan 8.380 nan 0.000 0.477 66 S N -0.947 114.448 115.700 -0.508 0.000 2.556 66 S HA 0.093 4.563 4.470 -0.000 0.000 0.216 66 S C 0.970 175.337 174.600 -0.388 0.000 0.970 66 S CA -0.176 57.801 58.200 -0.372 0.000 0.912 66 S CB -0.285 62.679 63.200 -0.392 0.000 0.790 66 S HN 0.186 nan 8.310 nan 0.000 0.504 67 Y N 1.693 121.872 120.300 -0.200 0.000 2.510 67 Y HA 0.467 5.017 4.550 -0.000 0.000 0.273 67 Y C 0.612 176.385 175.900 -0.211 0.000 1.119 67 Y CA -0.736 57.239 58.100 -0.209 0.000 1.286 67 Y CB -0.030 38.302 38.460 -0.214 0.000 1.061 67 Y HN 0.234 nan 8.280 nan 0.000 0.542 68 L N 1.576 122.743 121.223 -0.093 0.000 2.257 68 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 68 L C -0.477 176.391 176.870 -0.003 0.000 1.044 68 L CA -0.251 54.504 54.840 -0.141 0.000 0.810 68 L CB 1.025 42.772 42.059 -0.519 0.000 1.193 68 L HN -0.087 nan 8.230 nan 0.000 0.425 69 I N 6.073 126.696 120.570 0.089 0.000 2.312 69 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 69 I C -1.908 174.396 176.117 0.312 0.000 1.031 69 I CA -1.695 59.695 61.300 0.149 0.000 1.293 69 I CB 1.123 39.178 38.000 0.091 0.000 1.403 69 I HN 0.367 nan 8.210 nan 0.000 0.484 70 P HA 0.332 nan 4.420 nan 0.000 0.279 70 P C -1.136 176.270 177.300 0.176 0.000 1.252 70 P CA -0.545 62.730 63.100 0.291 0.000 0.811 70 P CB 2.211 34.086 31.700 0.292 0.000 1.035 71 L N 2.716 123.996 121.223 0.095 0.000 2.386 71 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 71 L C -0.290 176.660 176.870 0.132 0.000 0.993 71 L CA -0.566 54.392 54.840 0.196 0.000 0.819 71 L CB 1.486 43.673 42.059 0.212 0.000 1.294 71 L HN 0.286 nan 8.230 nan 0.000 0.414 72 N N 2.344 121.156 118.700 0.187 0.000 2.408 72 N HA 0.617 5.357 4.740 -0.000 0.000 0.280 72 N C -0.369 175.113 175.510 -0.046 0.000 1.002 72 N CA -0.383 52.691 53.050 0.040 0.000 0.907 72 N CB 2.097 40.604 38.487 0.034 0.000 1.161 72 N HN 0.747 nan 8.380 nan 0.000 0.488 73 A N 1.911 124.701 122.820 -0.049 0.000 2.406 73 A HA 0.156 4.476 4.320 -0.000 0.000 0.243 73 A C 0.738 178.246 177.584 -0.127 0.000 1.082 73 A CA -0.110 51.883 52.037 -0.074 0.000 0.786 73 A CB -0.335 18.639 19.000 -0.042 0.000 1.029 73 A HN 0.901 nan 8.150 nan 0.000 0.495 74 N N -0.968 117.651 118.700 -0.135 0.000 2.661 74 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 74 N C -0.296 175.090 175.510 -0.206 0.000 1.142 74 N CA 1.223 54.187 53.050 -0.144 0.000 0.727 74 N CB -0.852 37.582 38.487 -0.088 0.000 1.099 74 N HN 0.651 nan 8.380 nan 0.000 0.558 75 R N 0.864 121.147 120.500 -0.362 0.000 2.457 75 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 75 R C 0.284 176.352 176.300 -0.387 0.000 1.024 75 R CA -0.278 55.603 56.100 -0.365 0.000 1.025 75 R CB 1.205 31.242 30.300 -0.438 0.000 1.063 75 R HN 0.307 nan 8.270 nan 0.000 0.493 76 Q N 0.296 119.992 119.800 -0.172 0.000 2.418 76 Q HA 0.189 4.529 4.340 -0.000 0.000 0.276 76 Q C 0.033 176.073 176.000 0.066 0.000 1.081 76 Q CA -0.498 55.277 55.803 -0.047 0.000 0.864 76 Q CB 1.480 30.200 28.738 -0.030 0.000 1.384 76 Q HN 0.663 nan 8.270 nan 0.000 0.467 77 N N -0.416 118.355 118.700 0.119 0.000 2.677 77 N HA -0.329 4.411 4.740 -0.000 0.000 0.236 77 N C -0.473 175.196 175.510 0.266 0.000 1.109 77 N CA 1.631 54.770 53.050 0.149 0.000 0.993 77 N CB -0.257 38.273 38.487 0.071 0.000 1.165 77 N HN 0.544 nan 8.380 nan 0.000 0.603 78 E N 0.759 121.168 120.200 0.350 0.000 2.351 78 E HA 0.129 4.479 4.350 -0.000 0.000 0.255 78 E C -0.148 176.710 176.600 0.430 0.000 1.188 78 E CA -0.425 56.212 56.400 0.395 0.000 0.940 78 E CB 0.599 30.496 29.700 0.328 0.000 1.094 78 E HN 0.155 nan 8.360 nan 0.000 0.474 79 Q N 1.284 121.180 119.800 0.161 0.000 2.290 79 Q HA 0.210 4.550 4.340 -0.000 0.000 0.259 79 Q C -0.068 175.705 176.000 -0.379 0.000 0.941 79 Q CA -0.539 55.023 55.803 -0.401 0.000 0.912 79 Q CB 1.669 29.834 28.738 -0.954 0.000 1.244 79 Q HN 0.484 nan 8.270 nan 0.000 0.441 80 V N 4.914 124.501 119.914 -0.546 0.000 2.407 80 V HA 0.065 4.185 4.120 -0.000 0.000 0.245 80 V C 0.258 176.279 176.094 -0.121 0.000 1.041 80 V CA 1.456 63.565 62.300 -0.319 0.000 1.040 80 V CB -0.608 31.006 31.823 -0.347 0.000 0.671 80 V HN 0.755 nan 8.190 nan 0.000 0.455 81 F N -2.333 117.441 119.950 -0.294 0.000 2.858 81 F HA 0.784 5.311 4.527 -0.000 0.000 0.319 81 F C -0.548 175.115 175.800 -0.228 0.000 1.166 81 F CA -0.651 57.240 58.000 -0.182 0.000 0.899 81 F CB 1.021 39.979 39.000 -0.069 0.000 1.332 81 F HN -0.027 nan 8.300 nan 0.000 0.461 82 G N -0.430 108.489 108.800 0.199 0.000 2.720 82 G HA2 0.641 4.601 3.960 -0.000 0.000 0.295 82 G HA3 0.641 4.601 3.960 -0.000 0.000 0.295 82 G C -1.934 173.098 174.900 0.220 0.000 1.437 82 G CA -0.419 44.736 45.100 0.093 0.000 0.886 82 G HN 1.206 nan 8.290 nan 0.000 0.509 83 T N -0.456 114.244 114.554 0.243 0.000 2.893 83 T HA 0.431 4.781 4.350 -0.000 0.000 0.337 83 T C -0.659 174.243 174.700 0.336 0.000 1.587 83 T CA -0.630 61.615 62.100 0.241 0.000 1.066 83 T CB 1.114 70.079 68.868 0.161 0.000 1.414 83 T HN 0.967 nan 8.240 nan 0.000 0.488 84 N N 2.920 121.816 118.700 0.326 0.000 2.405 84 N HA 0.380 5.120 4.740 -0.000 0.000 0.269 84 N C -0.293 175.321 175.510 0.175 0.000 1.249 84 N CA -0.731 52.426 53.050 0.179 0.000 0.974 84 N CB 0.953 39.496 38.487 0.094 0.000 1.204 84 N HN 0.518 nan 8.380 nan 0.000 0.565 85 L N 0.789 121.954 121.223 -0.097 0.000 2.843 85 L HA 0.334 4.674 4.340 -0.000 0.000 0.234 85 L C -0.931 175.897 176.870 -0.070 0.000 1.264 85 L CA -0.473 54.350 54.840 -0.028 0.000 1.052 85 L CB -0.337 41.676 42.059 -0.076 0.000 1.372 85 L HN 0.404 nan 8.230 nan 0.000 0.466 86 F N 1.664 121.714 119.950 0.168 0.000 2.351 86 F HA 0.210 4.737 4.527 -0.000 0.000 0.362 86 F C 1.601 177.472 175.800 0.119 0.000 1.131 86 F CA -0.894 57.195 58.000 0.147 0.000 1.187 86 F CB 0.530 39.628 39.000 0.163 0.000 1.434 86 F HN 0.246 nan 8.300 nan 0.000 0.553 87 I N -0.421 120.157 120.570 0.014 0.000 2.657 87 I HA -0.042 4.128 4.170 -0.000 0.000 0.261 87 I C 1.692 177.838 176.117 0.048 0.000 1.212 87 I CA 1.427 62.610 61.300 -0.194 0.000 1.453 87 I CB -0.388 37.246 38.000 -0.611 0.000 1.092 87 I HN 0.552 nan 8.210 nan 0.000 0.452 88 G N 0.465 109.340 108.800 0.124 0.000 3.284 88 G HA2 0.145 4.105 3.960 -0.000 0.000 0.236 88 G HA3 0.145 4.105 3.960 -0.000 0.000 0.236 88 G C -0.454 174.522 174.900 0.126 0.000 1.158 88 G CA 0.090 45.260 45.100 0.116 0.000 0.774 88 G HN 0.478 nan 8.290 nan 0.000 0.545 89 D N -2.953 117.558 120.400 0.186 0.000 2.643 89 D HA 0.505 5.145 4.640 -0.000 0.000 0.283 89 D C 0.868 177.271 176.300 0.171 0.000 1.242 89 D CA 0.808 54.892 54.000 0.141 0.000 0.863 89 D CB 0.983 41.837 40.800 0.090 0.000 1.382 89 D HN 0.432 nan 8.370 nan 0.000 0.444 90 G N -0.487 108.372 108.800 0.098 0.000 2.582 90 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.288 90 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.288 90 G C 1.357 176.253 174.900 -0.008 0.000 1.247 90 G CA 1.401 46.541 45.100 0.066 0.000 0.972 90 G HN 1.214 nan 8.290 nan 0.000 0.557 91 V N -2.160 117.671 119.914 -0.138 0.000 2.287 91 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 91 V C 2.631 178.563 176.094 -0.270 0.000 1.053 91 V CA 3.115 65.236 62.300 -0.300 0.000 1.027 91 V CB -1.209 30.314 31.823 -0.500 0.000 0.646 91 V HN 0.605 nan 8.190 nan 0.000 0.447 92 F N 0.922 120.902 119.950 0.051 0.000 2.269 92 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 92 F C 2.488 178.305 175.800 0.028 0.000 1.082 92 F CA 1.623 59.647 58.000 0.041 0.000 1.360 92 F CB -0.735 38.286 39.000 0.035 0.000 1.041 92 F HN 0.091 nan 8.300 nan 0.000 0.512 93 K N 0.153 120.658 120.400 0.174 0.000 2.211 93 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 93 K C 1.467 178.112 176.600 0.074 0.000 1.047 93 K CA 1.801 58.154 56.287 0.110 0.000 0.935 93 K CB -0.173 32.372 32.500 0.075 0.000 0.728 93 K HN 0.359 nan 8.250 nan 0.000 0.452 94 T N -1.430 113.162 114.554 0.063 0.000 3.022 94 T HA 0.011 4.361 4.350 -0.000 0.000 0.250 94 T C 0.865 175.610 174.700 0.075 0.000 1.060 94 T CA 0.116 62.248 62.100 0.055 0.000 1.013 94 T CB -0.070 68.822 68.868 0.040 0.000 0.982 94 T HN 0.247 nan 8.240 nan 0.000 0.508 95 T N 1.033 115.643 114.554 0.094 0.000 2.802 95 T HA 0.300 4.650 4.350 -0.000 0.000 0.305 95 T C 1.268 176.013 174.700 0.075 0.000 1.053 95 T CA -0.698 61.458 62.100 0.093 0.000 1.058 95 T CB 0.682 69.628 68.868 0.131 0.000 0.988 95 T HN -0.037 nan 8.240 nan 0.000 0.539 96 L N 1.442 122.699 121.223 0.056 0.000 2.079 96 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 96 L C 2.221 179.120 176.870 0.049 0.000 1.081 96 L CA 1.638 56.508 54.840 0.050 0.000 0.752 96 L CB -1.359 40.717 42.059 0.029 0.000 0.896 96 L HN 0.828 nan 8.230 nan 0.000 0.433 97 L N -0.372 120.865 121.223 0.023 0.000 1.994 97 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 97 L C 2.373 179.255 176.870 0.020 0.000 1.071 97 L CA 2.181 57.007 54.840 -0.023 0.000 0.745 97 L CB -1.422 40.581 42.059 -0.095 0.000 0.892 97 L HN 0.266 nan 8.230 nan 0.000 0.431 98 G N -1.312 107.522 108.800 0.056 0.000 2.442 98 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 98 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 98 G C 1.491 176.434 174.900 0.072 0.000 1.141 98 G CA 0.969 46.115 45.100 0.076 0.000 0.763 98 G HN 0.464 nan 8.290 nan 0.000 0.554 99 E N 0.088 120.335 120.200 0.079 0.000 2.150 99 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 99 E C 2.374 179.059 176.600 0.141 0.000 0.985 99 E CA 0.528 56.976 56.400 0.080 0.000 0.814 99 E CB -0.193 29.562 29.700 0.092 0.000 0.752 99 E HN 0.528 nan 8.360 nan 0.000 0.466 100 I N -1.107 119.581 120.570 0.196 0.000 2.494 100 I HA -0.139 4.031 4.170 -0.000 0.000 0.250 100 I C 2.026 178.364 176.117 0.368 0.000 1.112 100 I CA 0.181 61.682 61.300 0.336 0.000 1.438 100 I CB 0.084 38.232 38.000 0.246 0.000 1.111 100 I HN -0.038 nan 8.210 nan 0.000 0.431 101 V N 0.854 120.916 119.914 0.247 0.000 2.453 101 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 101 V C 2.280 178.520 176.094 0.244 0.000 1.068 101 V CA 1.935 64.391 62.300 0.260 0.000 1.070 101 V CB -0.606 31.287 31.823 0.118 0.000 0.664 101 V HN 0.512 nan 8.190 nan 0.000 0.461 102 Q N -1.879 117.993 119.800 0.120 0.000 2.369 102 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 102 Q C 1.716 177.637 176.000 -0.131 0.000 0.963 102 Q CA 1.156 56.947 55.803 -0.020 0.000 0.894 102 Q CB -0.070 28.598 28.738 -0.116 0.000 0.965 102 Q HN 0.719 nan 8.270 nan 0.000 0.475 103 Y N -1.295 119.051 120.300 0.077 0.000 2.529 103 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 103 Y C -0.053 175.613 175.900 -0.388 0.000 1.177 103 Y CA 0.312 58.328 58.100 -0.141 0.000 1.305 103 Y CB 0.388 38.745 38.460 -0.173 0.000 1.047 103 Y HN 0.003 nan 8.280 nan 0.000 0.522 104 Y N -2.048 118.356 120.300 0.173 0.000 2.570 104 Y HA 0.261 4.811 4.550 -0.000 0.000 0.345 104 Y C 1.363 177.325 175.900 0.102 0.000 1.014 104 Y CA -1.020 57.154 58.100 0.125 0.000 1.063 104 Y CB 1.453 40.002 38.460 0.149 0.000 1.272 104 Y HN -0.292 nan 8.280 nan 0.000 0.477 105 T N -1.235 113.405 114.554 0.143 0.000 2.937 105 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 105 T C -0.150 174.699 174.700 0.247 0.000 1.051 105 T CA 0.927 63.078 62.100 0.086 0.000 1.141 105 T CB -0.217 68.555 68.868 -0.161 0.000 0.879 105 T HN 0.516 nan 8.240 nan 0.000 0.459 106 H N -0.158 119.048 119.070 0.226 0.000 2.622 106 H HA 0.510 5.066 4.556 -0.000 0.000 0.363 106 H C -0.898 174.619 175.328 0.314 0.000 1.151 106 H CA -1.477 54.665 56.048 0.158 0.000 1.184 106 H CB 1.700 31.369 29.762 -0.154 0.000 1.643 106 H HN 0.326 nan 8.280 nan 0.000 0.531 107 W N 1.393 122.861 121.300 0.280 0.000 3.031 107 W HA 0.690 5.350 4.660 -0.000 0.000 0.337 107 W C -1.549 174.872 176.519 -0.164 0.000 1.187 107 W CA -1.139 56.208 57.345 0.004 0.000 1.166 107 W CB 1.649 31.074 29.460 -0.058 0.000 1.437 107 W HN 0.581 nan 8.180 nan 0.000 0.551 108 S N 0.896 116.206 115.700 -0.650 0.000 2.550 108 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 108 S C -0.491 173.443 174.600 -1.109 0.000 1.145 108 S CA 0.448 57.799 58.200 -1.414 0.000 0.852 108 S CB 1.235 63.254 63.200 -1.968 0.000 1.119 108 S HN 2.024 nan 8.310 nan 0.000 0.465 109 G N 1.560 109.790 108.800 -0.950 0.000 2.353 109 G HA2 0.261 4.221 3.960 -0.000 0.000 0.424 109 G HA3 0.261 4.221 3.960 -0.000 0.000 0.424 109 G C -1.057 174.028 174.900 0.309 0.000 1.320 109 G CA -0.318 44.631 45.100 -0.252 0.000 0.995 109 G HN 1.098 nan 8.290 nan 0.000 0.580 110 S N -0.726 115.165 115.700 0.319 0.000 2.617 110 S HA 0.791 5.261 4.470 -0.000 0.000 0.283 110 S C 0.224 174.997 174.600 0.288 0.000 1.189 110 S CA -0.562 57.819 58.200 0.301 0.000 1.036 110 S CB 1.283 64.587 63.200 0.173 0.000 1.014 110 S HN 0.630 nan 8.310 nan 0.000 0.522 111 L N 2.069 123.396 121.223 0.174 0.000 2.334 111 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 111 L C 0.163 177.056 176.870 0.039 0.000 1.020 111 L CA -0.879 53.991 54.840 0.050 0.000 0.812 111 L CB 1.260 43.312 42.059 -0.013 0.000 1.264 111 L HN 0.636 nan 8.230 nan 0.000 0.439 112 R N 1.699 122.209 120.500 0.017 0.000 2.360 112 R HA 0.485 4.825 4.340 -0.000 0.000 0.318 112 R C -1.607 174.764 176.300 0.118 0.000 0.950 112 R CA -0.373 55.758 56.100 0.051 0.000 0.837 112 R CB 1.160 31.460 30.300 0.001 0.000 1.165 112 R HN 0.446 nan 8.270 nan 0.000 0.458 113 F N 3.839 123.803 119.950 0.022 0.000 2.361 113 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 113 F C -1.045 174.797 175.800 0.069 0.000 1.117 113 F CA -0.165 57.884 58.000 0.081 0.000 1.071 113 F CB 1.437 40.508 39.000 0.118 0.000 1.188 113 F HN 0.722 nan 8.300 nan 0.000 0.464 114 S N 5.868 121.327 115.700 -0.401 0.000 2.600 114 S HA 0.799 5.269 4.470 -0.000 0.000 0.300 114 S C -1.510 172.915 174.600 -0.291 0.000 1.087 114 S CA -0.855 57.182 58.200 -0.272 0.000 0.965 114 S CB 2.271 65.351 63.200 -0.200 0.000 1.089 114 S HN 0.497 nan 8.310 nan 0.000 0.496 115 L N 1.939 123.020 121.223 -0.235 0.000 2.381 115 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 115 L C -0.630 176.265 176.870 0.041 0.000 0.988 115 L CA -0.510 54.267 54.840 -0.105 0.000 0.824 115 L CB 1.716 43.691 42.059 -0.140 0.000 1.263 115 L HN 0.865 nan 8.230 nan 0.000 0.410 116 M N 3.929 123.713 119.600 0.308 0.000 2.205 116 M HA 0.352 4.832 4.480 -0.000 0.000 0.344 116 M C -1.595 174.979 176.300 0.457 0.000 1.085 116 M CA -0.695 54.829 55.300 0.375 0.000 1.001 116 M CB 1.325 34.175 32.600 0.416 0.000 1.626 116 M HN 0.620 nan 8.290 nan 0.000 0.442 117 Y N 3.576 124.142 120.300 0.442 0.000 2.304 117 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 117 Y C 0.863 176.886 175.900 0.205 0.000 1.123 117 Y CA 0.584 58.886 58.100 0.337 0.000 1.218 117 Y CB 1.258 39.889 38.460 0.286 0.000 1.207 117 Y HN 0.802 nan 8.280 nan 0.000 0.495 118 T N 1.439 115.718 114.554 -0.459 0.000 3.040 118 T HA 0.349 4.699 4.350 -0.000 0.000 0.266 118 T C 0.742 175.183 174.700 -0.431 0.000 1.005 118 T CA 0.123 62.054 62.100 -0.283 0.000 0.906 118 T CB -0.552 68.273 68.868 -0.072 0.000 1.082 118 T HN 0.804 nan 8.240 nan 0.000 0.531 119 G N 3.282 111.465 108.800 -1.028 0.000 2.664 119 G HA2 0.482 4.442 3.960 -0.000 0.000 0.242 119 G HA3 0.482 4.442 3.960 -0.000 0.000 0.242 119 G C -2.229 172.658 174.900 -0.021 0.000 1.225 119 G CA -1.060 43.777 45.100 -0.438 0.000 0.849 119 G HN 0.306 nan 8.290 nan 0.000 0.581 120 P HA 0.046 nan 4.420 nan 0.000 0.266 120 P C 0.816 178.193 177.300 0.128 0.000 1.186 120 P CA 0.568 63.708 63.100 0.066 0.000 0.767 120 P CB 0.679 32.407 31.700 0.046 0.000 0.820 121 A N 3.209 126.087 122.820 0.097 0.000 1.978 121 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 121 A C 1.989 179.616 177.584 0.071 0.000 1.170 121 A CA 1.391 53.486 52.037 0.096 0.000 0.636 121 A CB -1.180 17.858 19.000 0.064 0.000 0.810 121 A HN 0.575 nan 8.150 nan 0.000 0.448 122 L N 0.795 122.050 121.223 0.054 0.000 2.645 122 L HA 0.064 4.404 4.340 -0.000 0.000 0.235 122 L C 1.092 177.980 176.870 0.031 0.000 1.150 122 L CA 0.071 54.932 54.840 0.034 0.000 0.911 122 L CB -0.352 41.722 42.059 0.025 0.000 1.077 122 L HN 0.491 nan 8.230 nan 0.000 0.438 123 S N -1.181 114.550 115.700 0.053 0.000 2.738 123 S HA 0.778 5.248 4.470 -0.000 0.000 0.284 123 S C 0.044 174.631 174.600 -0.021 0.000 1.146 123 S CA -0.339 57.885 58.200 0.040 0.000 0.997 123 S CB 1.986 65.251 63.200 0.108 0.000 1.081 123 S HN 0.158 nan 8.310 nan 0.000 0.553 124 S N -1.105 114.554 115.700 -0.067 0.000 2.596 124 S HA 0.887 5.357 4.470 -0.000 0.000 0.270 124 S C -0.929 173.550 174.600 -0.201 0.000 1.155 124 S CA -0.462 57.643 58.200 -0.158 0.000 0.827 124 S CB 1.016 64.156 63.200 -0.100 0.000 1.130 124 S HN 2.134 nan 8.310 nan 0.000 0.467 125 A N 0.937 123.587 122.820 -0.284 0.000 2.597 125 A HA 0.790 5.110 4.320 -0.000 0.000 0.292 125 A C -1.851 175.570 177.584 -0.272 0.000 1.057 125 A CA -0.965 50.930 52.037 -0.237 0.000 0.674 125 A CB 1.305 20.133 19.000 -0.288 0.000 1.278 125 A HN 0.786 nan 8.150 nan 0.000 0.416 126 K N 1.216 121.532 120.400 -0.140 0.000 2.545 126 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 126 K C -1.397 175.202 176.600 -0.001 0.000 0.948 126 K CA -0.222 56.003 56.287 -0.102 0.000 0.827 126 K CB 1.895 34.380 32.500 -0.026 0.000 1.128 126 K HN 0.583 nan 8.250 nan 0.000 0.429 127 L N 3.584 124.813 121.223 0.009 0.000 2.333 127 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 127 L C -0.439 176.574 176.870 0.239 0.000 1.010 127 L CA -1.219 53.695 54.840 0.124 0.000 0.818 127 L CB 1.795 43.951 42.059 0.161 0.000 1.306 127 L HN 0.579 nan 8.230 nan 0.000 0.430 128 I N 2.111 122.822 120.570 0.235 0.000 2.406 128 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 128 I C -1.404 174.887 176.117 0.291 0.000 0.999 128 I CA -0.654 60.808 61.300 0.269 0.000 1.124 128 I CB 1.517 39.630 38.000 0.189 0.000 1.289 128 I HN 0.369 nan 8.210 nan 0.000 0.441 129 L N 7.842 129.243 121.223 0.297 0.000 2.317 129 L HA 0.790 5.130 4.340 -0.000 0.000 0.281 129 L C -0.131 176.902 176.870 0.272 0.000 1.024 129 L CA -0.185 54.805 54.840 0.250 0.000 0.810 129 L CB 1.616 43.840 42.059 0.275 0.000 1.240 129 L HN 0.665 nan 8.230 nan 0.000 0.427 130 A N 2.218 125.188 122.820 0.250 0.000 2.393 130 A HA 0.636 4.956 4.320 -0.000 0.000 0.306 130 A C -1.828 175.913 177.584 0.262 0.000 1.050 130 A CA -0.489 51.707 52.037 0.264 0.000 0.724 130 A CB 0.982 20.116 19.000 0.224 0.000 1.248 130 A HN 0.528 nan 8.150 nan 0.000 0.424 131 Y N 1.725 122.100 120.300 0.125 0.000 2.328 131 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 131 Y C -0.313 175.647 175.900 0.101 0.000 1.008 131 Y CA -0.551 57.605 58.100 0.092 0.000 1.129 131 Y CB 1.509 40.010 38.460 0.068 0.000 1.185 131 Y HN 0.512 nan 8.280 nan 0.000 0.476 132 T N 9.874 124.171 114.554 -0.429 0.000 2.788 132 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 132 T C -2.752 171.529 174.700 -0.698 0.000 1.009 132 T CA -1.419 60.455 62.100 -0.376 0.000 0.949 132 T CB 1.095 69.982 68.868 0.033 0.000 0.946 132 T HN 0.458 nan 8.240 nan 0.000 0.453 133 P HA 0.249 nan 4.420 nan 0.000 0.274 133 P C -2.605 174.541 177.300 -0.258 0.000 1.237 133 P CA -1.748 61.040 63.100 -0.520 0.000 0.793 133 P CB -0.368 31.138 31.700 -0.323 0.000 0.977 134 P HA -0.021 nan 4.420 nan 0.000 0.265 134 P C 0.873 178.103 177.300 -0.116 0.000 1.187 134 P CA 1.063 64.059 63.100 -0.174 0.000 0.766 134 P CB -0.038 31.538 31.700 -0.206 0.000 0.820 135 G N 0.684 109.453 108.800 -0.052 0.000 2.428 135 G HA2 0.006 3.966 3.960 -0.000 0.000 0.199 135 G HA3 0.006 3.966 3.960 -0.000 0.000 0.199 135 G C 0.107 175.011 174.900 0.006 0.000 1.005 135 G CA 0.156 45.235 45.100 -0.035 0.000 0.671 135 G HN 0.893 nan 8.290 nan 0.000 0.485 136 A N 0.169 123.013 122.820 0.040 0.000 2.346 136 A HA 0.932 5.252 4.320 -0.000 0.000 0.313 136 A C 0.425 178.081 177.584 0.120 0.000 1.140 136 A CA 0.167 52.231 52.037 0.045 0.000 0.826 136 A CB 0.771 19.773 19.000 0.003 0.000 1.332 136 A HN 1.109 nan 8.150 nan 0.000 0.457 137 R N 0.192 120.696 120.500 0.007 0.000 2.583 137 R HA 0.548 4.888 4.340 -0.000 0.000 0.268 137 R C 0.573 176.562 176.300 -0.519 0.000 1.101 137 R CA 0.060 56.070 56.100 -0.150 0.000 1.180 137 R CB -0.017 30.194 30.300 -0.148 0.000 1.128 137 R HN 0.787 nan 8.270 nan 0.000 0.568 138 G N 1.689 109.750 108.800 -1.233 0.000 2.305 138 G HA2 0.178 4.138 3.960 -0.000 0.000 0.243 138 G HA3 0.178 4.138 3.960 -0.000 0.000 0.243 138 G C -2.017 172.665 174.900 -0.363 0.000 1.288 138 G CA -1.036 43.360 45.100 -1.172 0.000 0.901 138 G HN 0.513 nan 8.290 nan 0.000 0.516 139 P HA 0.065 nan 4.420 nan 0.000 0.269 139 P C 0.021 177.384 177.300 0.105 0.000 1.209 139 P CA 0.132 63.224 63.100 -0.014 0.000 0.776 139 P CB 1.229 32.948 31.700 0.032 0.000 0.876 140 Q N 0.572 120.394 119.800 0.038 0.000 2.352 140 Q HA 0.072 4.412 4.340 -0.000 0.000 0.212 140 Q C -0.133 175.930 176.000 0.106 0.000 0.888 140 Q CA 0.397 56.262 55.803 0.102 0.000 0.934 140 Q CB 0.373 29.117 28.738 0.012 0.000 1.093 140 Q HN 0.631 nan 8.270 nan 0.000 0.523 141 D N -2.517 117.767 120.400 -0.193 0.000 2.648 141 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 141 D C -0.166 175.501 176.300 -1.055 0.000 1.244 141 D CA -0.689 53.037 54.000 -0.458 0.000 0.772 141 D CB 0.505 41.190 40.800 -0.193 0.000 1.379 141 D HN -0.176 nan 8.370 nan 0.000 0.428 142 R N 0.103 119.886 120.500 -1.195 0.000 2.159 142 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 142 R C 1.983 177.886 176.300 -0.661 0.000 1.131 142 R CA 1.289 56.676 56.100 -1.187 0.000 0.982 142 R CB 0.009 29.894 30.300 -0.692 0.000 0.868 142 R HN 0.485 nan 8.270 nan 0.000 0.453 143 R N 0.420 120.652 120.500 -0.445 0.000 2.075 143 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 143 R C 2.059 178.187 176.300 -0.288 0.000 1.126 143 R CA 1.863 57.788 56.100 -0.292 0.000 0.963 143 R CB -0.130 30.051 30.300 -0.199 0.000 0.858 143 R HN 0.318 nan 8.270 nan 0.000 0.435 144 E N -0.332 119.683 120.200 -0.309 0.000 2.110 144 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 144 E C 1.706 178.152 176.600 -0.256 0.000 0.988 144 E CA 1.149 57.408 56.400 -0.236 0.000 0.804 144 E CB -0.042 29.539 29.700 -0.198 0.000 0.745 144 E HN 0.454 nan 8.360 nan 0.000 0.458 145 A N 1.611 124.187 122.820 -0.406 0.000 1.898 145 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 145 A C 2.200 179.623 177.584 -0.269 0.000 1.181 145 A CA 1.526 53.373 52.037 -0.316 0.000 0.620 145 A CB -0.541 18.171 19.000 -0.480 0.000 0.819 145 A HN 0.472 nan 8.150 nan 0.000 0.442 146 M N 0.205 119.569 119.600 -0.394 0.000 2.549 146 M HA 0.051 4.531 4.480 -0.000 0.000 0.260 146 M C 0.879 176.993 176.300 -0.310 0.000 1.076 146 M CA 1.515 56.492 55.300 -0.539 0.000 1.090 146 M CB -1.177 31.074 32.600 -0.581 0.000 1.418 146 M HN 0.330 nan 8.290 nan 0.000 0.486 147 L N 0.272 121.402 121.223 -0.154 0.000 2.599 147 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 147 L C 1.301 178.178 176.870 0.012 0.000 1.141 147 L CA -0.134 54.675 54.840 -0.051 0.000 0.877 147 L CB -0.745 41.273 42.059 -0.069 0.000 1.009 147 L HN 0.388 nan 8.230 nan 0.000 0.447 148 G N -1.151 107.676 108.800 0.045 0.000 3.108 148 G HA2 0.373 4.333 3.960 -0.000 0.000 0.268 148 G HA3 0.373 4.333 3.960 -0.000 0.000 0.268 148 G C -0.703 174.304 174.900 0.178 0.000 1.361 148 G CA -0.426 44.703 45.100 0.048 0.000 1.047 148 G HN -0.130 nan 8.290 nan 0.000 0.540 149 T N 1.544 116.180 114.554 0.136 0.000 2.831 149 T HA 0.340 4.690 4.350 -0.000 0.000 0.291 149 T C 0.001 174.855 174.700 0.256 0.000 0.981 149 T CA 0.640 62.849 62.100 0.182 0.000 1.174 149 T CB -0.487 68.541 68.868 0.266 0.000 0.929 149 T HN 0.716 nan 8.240 nan 0.000 0.532 150 H N -0.422 118.712 119.070 0.107 0.000 3.017 150 H HA 0.652 5.208 4.556 -0.000 0.000 0.346 150 H C -2.041 173.354 175.328 0.112 0.000 1.286 150 H CA -1.108 55.008 56.048 0.113 0.000 1.120 150 H CB 1.078 30.889 29.762 0.083 0.000 1.860 150 H HN 0.337 nan 8.280 nan 0.000 0.542 151 V N 2.085 122.115 119.914 0.194 0.000 2.569 151 V HA 0.164 4.284 4.120 -0.000 0.000 0.301 151 V C -0.043 176.206 176.094 0.259 0.000 1.044 151 V CA -0.903 61.483 62.300 0.143 0.000 0.874 151 V CB 1.633 33.535 31.823 0.132 0.000 1.002 151 V HN 0.592 nan 8.190 nan 0.000 0.424 152 V N 4.483 124.543 119.914 0.243 0.000 2.470 152 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 152 V C -0.302 175.974 176.094 0.304 0.000 1.040 152 V CA -0.193 62.262 62.300 0.258 0.000 1.008 152 V CB 0.786 32.727 31.823 0.198 0.000 0.990 152 V HN 0.875 nan 8.190 nan 0.000 0.477 153 W N 6.182 127.541 121.300 0.099 0.000 2.361 153 W HA 0.508 5.168 4.660 -0.000 0.000 0.309 153 W C -0.396 176.152 176.519 0.048 0.000 1.122 153 W CA -1.649 55.743 57.345 0.079 0.000 1.208 153 W CB 1.048 30.569 29.460 0.101 0.000 1.246 153 W HN 0.674 nan 8.180 nan 0.000 0.490 154 D N 5.798 126.328 120.400 0.217 0.000 2.349 154 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 154 D C -0.238 175.908 176.300 -0.256 0.000 1.071 154 D CA -0.352 53.595 54.000 -0.087 0.000 0.832 154 D CB 0.768 41.576 40.800 0.012 0.000 1.086 154 D HN 0.307 nan 8.370 nan 0.000 0.504 155 I N 4.053 124.285 120.570 -0.564 0.000 2.517 155 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 155 I C 1.169 177.135 176.117 -0.252 0.000 1.106 155 I CA 0.244 61.188 61.300 -0.594 0.000 1.402 155 I CB 0.633 38.015 38.000 -1.029 0.000 1.399 155 I HN 0.507 nan 8.210 nan 0.000 0.535 156 G N 4.812 113.578 108.800 -0.057 0.000 2.976 156 G HA2 0.299 4.259 3.960 -0.000 0.000 0.276 156 G HA3 0.299 4.259 3.960 -0.000 0.000 0.276 156 G C 0.364 175.300 174.900 0.061 0.000 1.207 156 G CA -0.580 44.519 45.100 -0.000 0.000 0.803 156 G HN 0.499 nan 8.290 nan 0.000 0.572 157 L N -0.563 120.697 121.223 0.061 0.000 1.989 157 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 157 L C 1.334 178.261 176.870 0.094 0.000 1.071 157 L CA 1.270 56.152 54.840 0.070 0.000 0.749 157 L CB -0.132 41.958 42.059 0.051 0.000 0.890 157 L HN 0.432 nan 8.230 nan 0.000 0.431 158 Q N -0.364 119.497 119.800 0.101 0.000 2.263 158 Q HA -0.058 4.282 4.340 -0.000 0.000 0.270 158 Q C 1.191 177.307 176.000 0.194 0.000 1.104 158 Q CA 0.654 56.529 55.803 0.119 0.000 0.909 158 Q CB 1.105 29.902 28.738 0.099 0.000 1.214 158 Q HN 0.370 nan 8.270 nan 0.000 0.400 159 S N 1.433 117.246 115.700 0.187 0.000 2.414 159 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 159 S C 0.587 175.396 174.600 0.348 0.000 1.022 159 S CA 0.612 58.978 58.200 0.277 0.000 0.958 159 S CB 0.406 63.733 63.200 0.213 0.000 0.797 159 S HN 0.520 nan 8.310 nan 0.000 0.493 160 T N 1.703 116.363 114.554 0.176 0.000 2.925 160 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 160 T C -0.841 173.767 174.700 -0.153 0.000 1.021 160 T CA -0.582 61.529 62.100 0.019 0.000 1.042 160 T CB 1.776 70.594 68.868 -0.084 0.000 1.037 160 T HN 0.348 nan 8.240 nan 0.000 0.481 161 I N 1.916 122.201 120.570 -0.475 0.000 2.465 161 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 161 I C -1.313 174.591 176.117 -0.356 0.000 1.014 161 I CA -0.939 60.018 61.300 -0.572 0.000 1.093 161 I CB 1.328 38.618 38.000 -1.183 0.000 1.267 161 I HN 0.342 nan 8.210 nan 0.000 0.431 162 V N 8.199 127.991 119.914 -0.204 0.000 2.311 162 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 162 V C 0.161 176.235 176.094 -0.032 0.000 1.022 162 V CA -0.436 61.795 62.300 -0.114 0.000 0.830 162 V CB 1.118 32.882 31.823 -0.098 0.000 1.012 162 V HN 0.708 nan 8.190 nan 0.000 0.452 163 M N 3.331 122.962 119.600 0.051 0.000 2.277 163 M HA 0.409 4.889 4.480 -0.000 0.000 0.350 163 M C -0.069 176.305 176.300 0.122 0.000 1.180 163 M CA 0.076 55.450 55.300 0.123 0.000 1.103 163 M CB 1.614 34.366 32.600 0.254 0.000 1.577 163 M HN 0.621 nan 8.290 nan 0.000 0.459 164 T N 4.871 119.473 114.554 0.081 0.000 2.794 164 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 164 T C -0.356 174.353 174.700 0.015 0.000 0.987 164 T CA -0.484 61.648 62.100 0.055 0.000 0.993 164 T CB 0.387 69.280 68.868 0.041 0.000 0.939 164 T HN 0.532 nan 8.240 nan 0.000 0.449 165 I N 7.994 128.534 120.570 -0.050 0.000 2.256 165 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 165 I C -1.743 174.279 176.117 -0.159 0.000 1.127 165 I CA -2.016 59.103 61.300 -0.302 0.000 1.247 165 I CB 0.726 38.440 38.000 -0.475 0.000 1.460 165 I HN 0.372 nan 8.210 nan 0.000 0.511 166 P HA -0.167 nan 4.420 nan 0.000 0.266 166 P C -0.312 177.062 177.300 0.123 0.000 1.195 166 P CA -0.286 62.859 63.100 0.074 0.000 0.768 166 P CB 0.643 32.395 31.700 0.087 0.000 0.838 167 W N 5.095 126.387 121.300 -0.013 0.000 2.774 167 W HA 0.040 4.700 4.660 -0.000 0.000 0.353 167 W C -1.244 175.260 176.519 -0.024 0.000 1.373 167 W CA 0.332 57.653 57.345 -0.039 0.000 1.432 167 W CB -0.356 29.047 29.460 -0.094 0.000 1.545 167 W HN 0.225 nan 8.180 nan 0.000 0.531 168 T N 5.516 119.862 114.554 -0.347 0.000 2.801 168 T HA 0.314 4.664 4.350 -0.000 0.000 0.306 168 T C -0.566 173.687 174.700 -0.746 0.000 1.020 168 T CA -0.223 61.642 62.100 -0.390 0.000 0.948 168 T CB 1.264 70.089 68.868 -0.073 0.000 0.962 168 T HN 0.336 nan 8.240 nan 0.000 0.465 169 S N 1.248 116.430 115.700 -0.863 0.000 2.543 169 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 169 S C 1.055 175.392 174.600 -0.438 0.000 1.149 169 S CA -0.295 57.395 58.200 -0.849 0.000 0.866 169 S CB 1.299 63.427 63.200 -1.786 0.000 1.111 169 S HN 0.678 nan 8.310 nan 0.000 0.457 170 G N 1.630 110.248 108.800 -0.303 0.000 2.551 170 G HA2 0.133 4.093 3.960 -0.000 0.000 0.214 170 G HA3 0.133 4.093 3.960 -0.000 0.000 0.214 170 G C 0.670 175.536 174.900 -0.057 0.000 1.250 170 G CA 0.685 45.697 45.100 -0.147 0.000 0.825 170 G HN 0.846 nan 8.290 nan 0.000 0.549 171 V N 2.075 121.977 119.914 -0.020 0.000 2.694 171 V HA 0.032 4.152 4.120 -0.000 0.000 0.306 171 V C 1.408 177.586 176.094 0.139 0.000 1.054 171 V CA 0.430 62.783 62.300 0.089 0.000 1.161 171 V CB 1.303 33.257 31.823 0.217 0.000 0.916 171 V HN 0.659 nan 8.190 nan 0.000 0.490 172 Q N 5.013 124.899 119.800 0.144 0.000 2.444 172 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 172 Q C -0.594 175.223 176.000 -0.305 0.000 0.948 172 Q CA 0.648 56.496 55.803 0.075 0.000 0.946 172 Q CB 0.239 28.933 28.738 -0.073 0.000 1.027 172 Q HN 0.621 nan 8.270 nan 0.000 0.513 173 F N 0.330 120.254 119.950 -0.044 0.000 2.599 173 F HA 0.495 5.022 4.527 -0.000 0.000 0.311 173 F C 0.027 175.683 175.800 -0.239 0.000 1.076 173 F CA -1.042 56.799 58.000 -0.265 0.000 0.937 173 F CB 1.845 40.588 39.000 -0.427 0.000 1.282 173 F HN -0.256 nan 8.300 nan 0.000 0.460 174 R N 0.754 121.154 120.500 -0.167 0.000 2.854 174 R HA 0.470 4.810 4.340 -0.000 0.000 0.271 174 R C -1.684 174.634 176.300 0.030 0.000 0.996 174 R CA -1.179 54.846 56.100 -0.126 0.000 0.961 174 R CB 1.965 32.093 30.300 -0.288 0.000 1.182 174 R HN 0.520 nan 8.270 nan 0.000 0.479 175 Y N 0.385 120.859 120.300 0.290 0.000 2.299 175 Y HA -0.002 4.548 4.550 -0.000 0.000 0.326 175 Y C 2.028 178.250 175.900 0.538 0.000 1.164 175 Y CA 0.216 58.551 58.100 0.393 0.000 1.234 175 Y CB 1.334 39.968 38.460 0.290 0.000 1.219 175 Y HN 0.732 nan 8.280 nan 0.000 0.497 176 T N -2.111 112.841 114.554 0.664 0.000 2.857 176 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 176 T C 0.380 175.285 174.700 0.343 0.000 1.048 176 T CA 0.767 63.178 62.100 0.518 0.000 1.139 176 T CB -0.302 68.792 68.868 0.376 0.000 0.874 176 T HN 0.575 nan 8.240 nan 0.000 0.455 177 D N 3.397 123.964 120.400 0.279 0.000 2.350 177 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 177 D C -2.704 173.656 176.300 0.099 0.000 1.119 177 D CA -2.038 52.038 54.000 0.126 0.000 0.886 177 D CB 0.846 41.691 40.800 0.075 0.000 1.195 177 D HN 0.135 nan 8.370 nan 0.000 0.437 178 P HA 0.158 nan 4.420 nan 0.000 0.267 178 P C -1.312 175.862 177.300 -0.210 0.000 1.205 178 P CA 0.013 62.837 63.100 -0.460 0.000 0.765 178 P CB 0.649 31.589 31.700 -1.267 0.000 0.828 179 D N 0.773 121.230 120.400 0.095 0.000 2.857 179 D HA 0.260 4.900 4.640 -0.000 0.000 0.227 179 D C 0.572 177.092 176.300 0.366 0.000 1.192 179 D CA -0.620 53.498 54.000 0.197 0.000 0.857 179 D CB 1.139 42.078 40.800 0.233 0.000 1.645 179 D HN 0.059 nan 8.370 nan 0.000 0.482 180 T N 1.188 115.910 114.554 0.279 0.000 2.668 180 T HA -0.151 4.199 4.350 -0.000 0.000 0.262 180 T C 1.441 176.293 174.700 0.253 0.000 1.045 180 T CA 1.379 63.647 62.100 0.281 0.000 1.152 180 T CB -0.647 68.339 68.868 0.197 0.000 0.864 180 T HN 0.569 nan 8.240 nan 0.000 0.419 181 Y N 1.782 122.166 120.300 0.140 0.000 2.151 181 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 181 Y C 2.259 178.215 175.900 0.092 0.000 1.166 181 Y CA 1.472 59.633 58.100 0.102 0.000 1.163 181 Y CB -0.699 37.826 38.460 0.108 0.000 0.974 181 Y HN 0.069 nan 8.280 nan 0.000 0.511 182 T N 1.333 116.134 114.554 0.412 0.000 3.380 182 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 182 T C 0.275 175.096 174.700 0.201 0.000 1.082 182 T CA 0.451 62.741 62.100 0.317 0.000 0.968 182 T CB -0.961 68.213 68.868 0.511 0.000 1.027 182 T HN 0.471 nan 8.240 nan 0.000 0.575 183 S N 0.067 115.829 115.700 0.103 0.000 2.601 183 S HA 0.606 5.075 4.470 -0.000 0.000 0.271 183 S C 1.131 175.630 174.600 -0.168 0.000 1.305 183 S CA -0.361 57.834 58.200 -0.008 0.000 1.022 183 S CB 1.580 64.766 63.200 -0.023 0.000 0.940 183 S HN 0.206 nan 8.310 nan 0.000 0.525 184 A N 2.127 124.801 122.820 -0.243 0.000 2.348 184 A HA 0.685 5.005 4.320 -0.000 0.000 0.224 184 A C 1.197 178.699 177.584 -0.137 0.000 1.227 184 A CA 0.310 52.271 52.037 -0.127 0.000 0.885 184 A CB -1.051 18.011 19.000 0.104 0.000 0.933 184 A HN 2.180 nan 8.150 nan 0.000 0.506 185 G N -1.440 107.117 108.800 -0.405 0.000 2.396 185 G HA2 0.164 4.124 3.960 -0.000 0.000 0.254 185 G HA3 0.164 4.124 3.960 -0.000 0.000 0.254 185 G C -0.783 173.634 174.900 -0.805 0.000 1.248 185 G CA -0.565 44.248 45.100 -0.479 0.000 1.033 185 G HN 0.479 nan 8.290 nan 0.000 0.502 186 F N -0.954 119.027 119.950 0.051 0.000 2.603 186 F HA 0.817 5.344 4.527 -0.000 0.000 0.317 186 F C -0.074 175.825 175.800 0.165 0.000 1.066 186 F CA -0.909 57.144 58.000 0.088 0.000 0.941 186 F CB 2.185 41.211 39.000 0.043 0.000 1.291 186 F HN 0.583 nan 8.300 nan 0.000 0.472 187 L N 2.154 123.582 121.223 0.342 0.000 2.376 187 L HA 0.800 5.140 4.340 -0.000 0.000 0.275 187 L C -0.559 176.388 176.870 0.129 0.000 0.987 187 L CA -0.198 54.767 54.840 0.209 0.000 0.828 187 L CB 1.387 43.501 42.059 0.090 0.000 1.249 187 L HN 0.656 nan 8.230 nan 0.000 0.409 188 S N 3.650 119.382 115.700 0.054 0.000 2.671 188 S HA 0.866 5.336 4.470 -0.000 0.000 0.299 188 S C -0.867 173.461 174.600 -0.455 0.000 1.116 188 S CA -0.713 57.361 58.200 -0.209 0.000 0.912 188 S CB 1.632 64.876 63.200 0.073 0.000 1.130 188 S HN 1.016 nan 8.310 nan 0.000 0.501 189 C N 1.132 119.800 119.300 -1.052 0.000 2.782 189 C HA 0.885 5.345 4.460 -0.000 0.000 0.328 189 C C -2.259 172.174 174.990 -0.929 0.000 1.145 189 C CA -0.478 58.083 59.018 -0.762 0.000 1.358 189 C CB -0.244 26.858 27.740 -1.063 0.000 1.841 189 C HN 0.926 nan 8.230 nan 0.000 0.477 190 W N 2.711 123.868 121.300 -0.240 0.000 3.031 190 W HA 0.571 5.231 4.660 -0.000 0.000 0.337 190 W C -1.061 175.335 176.519 -0.204 0.000 1.187 190 W CA -0.724 56.501 57.345 -0.201 0.000 1.166 190 W CB 0.445 29.850 29.460 -0.091 0.000 1.437 190 W HN 0.600 nan 8.180 nan 0.000 0.551 191 Y N 1.734 122.162 120.300 0.214 0.000 2.526 191 Y HA 0.053 4.603 4.550 -0.000 0.000 0.330 191 Y C 1.606 177.577 175.900 0.117 0.000 1.156 191 Y CA 0.319 58.493 58.100 0.125 0.000 1.419 191 Y CB 0.781 39.291 38.460 0.083 0.000 1.250 191 Y HN 0.501 nan 8.280 nan 0.000 0.540 192 Q N 1.531 121.458 119.800 0.212 0.000 2.226 192 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 192 Q C 1.282 177.343 176.000 0.102 0.000 0.945 192 Q CA 1.775 57.656 55.803 0.131 0.000 0.861 192 Q CB 0.283 29.085 28.738 0.107 0.000 0.953 192 Q HN 0.890 nan 8.270 nan 0.000 0.490 193 T N -3.459 111.158 114.554 0.104 0.000 3.463 193 T HA 0.452 4.802 4.350 -0.000 0.000 0.203 193 T C 0.299 175.042 174.700 0.071 0.000 0.955 193 T CA 0.322 62.459 62.100 0.061 0.000 1.230 193 T CB 0.045 68.927 68.868 0.023 0.000 1.392 193 T HN 0.348 nan 8.240 nan 0.000 0.361 194 S N -0.175 115.562 115.700 0.061 0.000 2.712 194 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 194 S C -1.944 172.658 174.600 0.004 0.000 1.025 194 S CA -0.791 57.410 58.200 0.002 0.000 0.861 194 S CB 0.438 63.578 63.200 -0.099 0.000 1.091 194 S HN 1.039 nan 8.310 nan 0.000 0.457 195 L N 2.869 124.087 121.223 -0.008 0.000 2.397 195 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 195 L C -0.855 176.000 176.870 -0.024 0.000 1.148 195 L CA 0.053 54.907 54.840 0.022 0.000 0.825 195 L CB 0.341 42.464 42.059 0.107 0.000 1.117 195 L HN 0.696 nan 8.230 nan 0.000 0.456 196 I N 6.510 127.069 120.570 -0.018 0.000 2.439 196 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 196 I C -0.626 175.489 176.117 -0.003 0.000 1.021 196 I CA -0.464 60.823 61.300 -0.021 0.000 1.091 196 I CB 1.630 39.612 38.000 -0.030 0.000 1.242 196 I HN 0.603 nan 8.210 nan 0.000 0.439 197 L N 7.471 128.694 121.223 -0.001 0.000 2.379 197 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 197 L C -1.901 174.972 176.870 0.006 0.000 1.084 197 L CA -1.618 53.229 54.840 0.012 0.000 0.802 197 L CB 1.274 43.337 42.059 0.007 0.000 1.175 197 L HN 0.350 nan 8.230 nan 0.000 0.448 198 P HA 0.244 nan 4.420 nan 0.000 0.274 198 P C -2.676 174.626 177.300 0.004 0.000 1.256 198 P CA -1.393 61.712 63.100 0.007 0.000 0.795 198 P CB -0.286 31.422 31.700 0.013 0.000 1.038 199 P HA -0.052 nan 4.420 nan 0.000 0.269 199 P C 0.288 177.590 177.300 0.003 0.000 1.211 199 P CA 0.826 63.926 63.100 0.001 0.000 0.781 199 P CB -0.075 31.626 31.700 0.001 0.000 0.877 200 E N -2.825 117.375 120.200 0.001 0.000 3.496 200 E HA -0.162 4.188 4.350 -0.000 0.000 0.300 200 E C -0.164 176.437 176.600 0.003 0.000 0.877 200 E CA 1.247 57.649 56.400 0.002 0.000 1.050 200 E CB -2.325 27.378 29.700 0.004 0.000 1.532 200 E HN 0.455 nan 8.360 nan 0.000 0.447 201 T N -0.417 114.138 114.554 0.001 0.000 2.893 201 T HA 0.648 4.998 4.350 -0.000 0.000 0.291 201 T C -0.466 174.231 174.700 -0.004 0.000 1.028 201 T CA 0.224 62.324 62.100 0.000 0.000 0.995 201 T CB 2.668 71.539 68.868 0.004 0.000 1.051 201 T HN 0.065 nan 8.240 nan 0.000 0.470 202 T N 0.474 115.023 114.554 -0.008 0.000 2.802 202 T HA 0.671 5.021 4.350 -0.000 0.000 0.311 202 T C -0.233 174.453 174.700 -0.022 0.000 1.405 202 T CA 0.856 62.948 62.100 -0.013 0.000 1.016 202 T CB 0.963 69.826 68.868 -0.008 0.000 1.352 202 T HN 1.327 nan 8.240 nan 0.000 0.498 203 G N 1.762 110.546 108.800 -0.026 0.000 2.587 203 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 203 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 203 G C -0.848 174.008 174.900 -0.074 0.000 1.327 203 G CA -0.330 44.747 45.100 -0.039 0.000 0.898 203 G HN 0.857 nan 8.290 nan 0.000 0.551 204 Q N -0.641 119.084 119.800 -0.124 0.000 2.230 204 Q HA 0.571 4.911 4.340 -0.000 0.000 0.248 204 Q C 0.516 176.250 176.000 -0.442 0.000 0.915 204 Q CA -0.232 55.425 55.803 -0.242 0.000 0.900 204 Q CB 1.998 30.568 28.738 -0.280 0.000 1.229 204 Q HN 1.330 nan 8.270 nan 0.000 0.439 205 V N -0.677 118.978 119.914 -0.433 0.000 2.919 205 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 205 V C -1.457 174.253 176.094 -0.639 0.000 1.077 205 V CA -0.671 61.336 62.300 -0.487 0.000 0.977 205 V CB 1.246 32.931 31.823 -0.230 0.000 1.039 205 V HN 0.632 nan 8.190 nan 0.000 0.441 206 Y N 1.732 121.984 120.300 -0.079 0.000 2.524 206 Y HA 0.765 5.315 4.550 -0.000 0.000 0.344 206 Y C -0.084 175.794 175.900 -0.037 0.000 1.012 206 Y CA -1.095 56.990 58.100 -0.026 0.000 1.068 206 Y CB 1.923 40.368 38.460 -0.025 0.000 1.249 206 Y HN 0.612 nan 8.280 nan 0.000 0.468 207 L N 3.016 124.378 121.223 0.232 0.000 2.322 207 L HA 0.454 4.794 4.340 -0.000 0.000 0.279 207 L C -0.998 175.931 176.870 0.098 0.000 1.036 207 L CA -0.945 54.028 54.840 0.222 0.000 0.807 207 L CB 1.035 43.294 42.059 0.333 0.000 1.226 207 L HN 0.325 nan 8.230 nan 0.000 0.433 208 L N 2.126 123.361 121.223 0.021 0.000 2.325 208 L HA 0.485 4.825 4.340 -0.000 0.000 0.279 208 L C 0.209 176.861 176.870 -0.364 0.000 1.054 208 L CA 0.233 54.949 54.840 -0.206 0.000 0.804 208 L CB 1.709 43.612 42.059 -0.260 0.000 1.200 208 L HN 0.733 nan 8.230 nan 0.000 0.436 209 S N 2.078 117.453 115.700 -0.542 0.000 2.521 209 S HA 0.820 5.290 4.470 -0.000 0.000 0.295 209 S C -0.821 173.333 174.600 -0.744 0.000 1.098 209 S CA -0.653 57.207 58.200 -0.567 0.000 0.999 209 S CB 1.085 64.037 63.200 -0.414 0.000 1.034 209 S HN 0.191 nan 8.310 nan 0.000 0.483 210 F N 1.458 121.184 119.950 -0.374 0.000 2.575 210 F HA 0.783 5.310 4.527 -0.000 0.000 0.330 210 F C -0.073 175.600 175.800 -0.213 0.000 1.056 210 F CA -1.381 56.476 58.000 -0.238 0.000 0.964 210 F CB 1.372 40.253 39.000 -0.200 0.000 1.258 210 F HN 0.660 nan 8.300 nan 0.000 0.484 211 I N 1.011 121.654 120.570 0.122 0.000 2.619 211 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 211 I C -1.070 175.070 176.117 0.038 0.000 1.100 211 I CA 0.042 61.416 61.300 0.122 0.000 1.043 211 I CB 1.709 39.862 38.000 0.255 0.000 1.239 211 I HN 0.689 nan 8.210 nan 0.000 0.420 212 S N 5.085 120.769 115.700 -0.028 0.000 2.596 212 S HA 0.926 5.396 4.470 -0.000 0.000 0.270 212 S C -0.881 173.604 174.600 -0.193 0.000 1.155 212 S CA -0.725 57.411 58.200 -0.107 0.000 0.827 212 S CB 1.385 64.532 63.200 -0.087 0.000 1.130 212 S HN 0.899 nan 8.310 nan 0.000 0.467 213 A N 0.417 123.049 122.820 -0.313 0.000 2.306 213 A HA 0.673 4.993 4.320 -0.000 0.000 0.314 213 A C 0.347 177.815 177.584 -0.194 0.000 1.164 213 A CA -0.636 51.122 52.037 -0.464 0.000 0.822 213 A CB -0.123 18.312 19.000 -0.942 0.000 1.130 213 A HN 1.004 nan 8.150 nan 0.000 0.496 214 C N 2.094 121.360 119.300 -0.056 0.000 2.639 214 C HA 0.329 4.789 4.460 -0.000 0.000 0.360 214 C C -0.676 174.345 174.990 0.051 0.000 1.351 214 C CA -0.291 58.739 59.018 0.020 0.000 2.408 214 C CB 0.107 27.884 27.740 0.062 0.000 2.517 214 C HN 0.784 nan 8.230 nan 0.000 0.696 215 P HA -0.066 nan 4.420 nan 0.000 0.237 215 P C 0.849 178.181 177.300 0.054 0.000 1.178 215 P CA 1.127 64.250 63.100 0.038 0.000 0.766 215 P CB -0.115 31.594 31.700 0.016 0.000 0.876 216 D N -0.707 119.731 120.400 0.063 0.000 2.144 216 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 216 D C 0.297 176.606 176.300 0.014 0.000 0.978 216 D CA 0.256 54.273 54.000 0.028 0.000 0.833 216 D CB -0.318 40.525 40.800 0.072 0.000 0.961 216 D HN 0.039 nan 8.370 nan 0.000 0.470 217 F N 1.771 121.684 119.950 -0.062 0.000 2.602 217 F HA 0.007 4.534 4.527 -0.000 0.000 0.367 217 F C 0.718 176.490 175.800 -0.047 0.000 1.126 217 F CA 0.531 58.509 58.000 -0.038 0.000 1.321 217 F CB 0.470 39.479 39.000 0.015 0.000 1.094 217 F HN -0.205 nan 8.300 nan 0.000 0.594 218 K N 5.568 125.793 120.400 -0.291 0.000 2.464 218 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 218 K C -1.964 174.585 176.600 -0.084 0.000 0.933 218 K CA -1.121 55.098 56.287 -0.113 0.000 0.801 218 K CB 2.582 35.047 32.500 -0.058 0.000 1.271 218 K HN 0.308 nan 8.250 nan 0.000 0.430 219 L N 2.449 123.666 121.223 -0.010 0.000 2.408 219 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 219 L C -0.839 175.971 176.870 -0.101 0.000 0.986 219 L CA -0.352 54.474 54.840 -0.022 0.000 0.820 219 L CB 1.856 43.792 42.059 -0.205 0.000 1.303 219 L HN 0.821 nan 8.230 nan 0.000 0.411 220 R N 2.941 123.462 120.500 0.036 0.000 2.734 220 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 220 R C -1.138 175.249 176.300 0.146 0.000 1.021 220 R CA -1.227 54.910 56.100 0.061 0.000 0.893 220 R CB 1.308 31.552 30.300 -0.094 0.000 1.244 220 R HN 0.426 nan 8.270 nan 0.000 0.464 221 L N 1.301 122.589 121.223 0.109 0.000 3.295 221 L HA -0.146 4.194 4.340 -0.000 0.000 0.686 221 L C -0.543 176.334 176.870 0.012 0.000 1.088 221 L CA 0.122 54.956 54.840 -0.010 0.000 1.255 221 L CB -0.148 41.758 42.059 -0.255 0.000 1.713 221 L HN 0.877 nan 8.230 nan 0.000 0.868 222 M N 4.392 123.980 119.600 -0.020 0.000 2.252 222 M HA 0.294 4.774 4.480 -0.000 0.000 0.333 222 M C 0.294 176.480 176.300 -0.191 0.000 1.111 222 M CA 0.951 56.040 55.300 -0.353 0.000 1.140 222 M CB 0.456 32.846 32.600 -0.349 0.000 1.538 222 M HN 0.497 nan 8.290 nan 0.000 0.448 223 K N 1.952 122.236 120.400 -0.193 0.000 2.499 223 K HA 0.512 4.832 4.320 -0.000 0.000 0.284 223 K C -1.763 174.808 176.600 -0.049 0.000 1.039 223 K CA -0.984 55.247 56.287 -0.092 0.000 0.873 223 K CB 0.538 32.997 32.500 -0.069 0.000 1.545 223 K HN 0.401 nan 8.250 nan 0.000 0.402 224 D N 0.485 120.860 120.400 -0.041 0.000 2.304 224 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 224 D C -0.722 175.504 176.300 -0.123 0.000 1.089 224 D CA 0.042 54.021 54.000 -0.035 0.000 0.910 224 D CB 1.811 42.597 40.800 -0.023 0.000 1.199 224 D HN 0.501 nan 8.370 nan 0.000 0.426 225 T N 1.104 115.527 114.554 -0.219 0.000 2.882 225 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 225 T C 1.013 175.614 174.700 -0.164 0.000 0.992 225 T CA -0.216 61.690 62.100 -0.323 0.000 1.076 225 T CB 0.968 69.454 68.868 -0.637 0.000 0.961 225 T HN 0.221 nan 8.240 nan 0.000 0.490 226 Q N 1.433 121.156 119.800 -0.128 0.000 2.472 226 Q HA 0.003 4.343 4.340 -0.000 0.000 0.208 226 Q C 1.922 177.879 176.000 -0.072 0.000 0.958 226 Q CA 0.974 56.730 55.803 -0.078 0.000 0.932 226 Q CB 0.123 28.827 28.738 -0.056 0.000 1.007 226 Q HN 0.901 nan 8.270 nan 0.000 0.508 227 T N -2.067 112.427 114.554 -0.099 0.000 3.252 227 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 227 T C 0.455 175.130 174.700 -0.042 0.000 1.123 227 T CA 0.122 62.183 62.100 -0.066 0.000 1.006 227 T CB 0.146 68.969 68.868 -0.076 0.000 0.992 227 T HN 0.051 nan 8.240 nan 0.000 0.547 228 I N 1.198 121.746 120.570 -0.037 0.000 2.731 228 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 228 I C -1.084 175.027 176.117 -0.009 0.000 1.399 228 I CA -0.390 60.904 61.300 -0.012 0.000 1.048 228 I CB 2.242 40.247 38.000 0.010 0.000 1.345 228 I HN 0.429 nan 8.210 nan 0.000 0.425 229 S N 6.249 121.946 115.700 -0.005 0.000 2.752 229 S HA 0.802 5.272 4.470 -0.000 0.000 0.284 229 S C -1.407 173.192 174.600 -0.001 0.000 1.189 229 S CA -0.563 57.635 58.200 -0.004 0.000 0.835 229 S CB 2.732 65.926 63.200 -0.010 0.000 1.192 229 S HN 0.778 nan 8.310 nan 0.000 0.506 230 Q N -0.918 118.881 119.800 -0.001 0.000 2.647 230 Q HA 0.499 4.839 4.340 -0.000 0.000 0.283 230 Q C -0.616 175.383 176.000 -0.001 0.000 0.943 230 Q CA -0.246 55.557 55.803 0.000 0.000 0.813 230 Q CB 0.945 29.685 28.738 0.003 0.000 1.477 230 Q HN 0.989 nan 8.270 nan 0.000 0.393 231 T N -1.870 112.684 114.554 -0.000 0.000 2.987 231 T HA 0.358 4.708 4.350 -0.000 0.000 0.248 231 T C 0.579 175.279 174.700 0.000 0.000 0.997 231 T CA 0.901 63.001 62.100 -0.001 0.000 1.013 231 T CB 0.328 69.195 68.868 -0.002 0.000 1.077 231 T HN 0.868 nan 8.240 nan 0.000 0.483 232 V N -0.874 119.041 119.914 0.001 0.000 3.078 232 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 232 V C -0.037 176.058 176.094 0.002 0.000 1.138 232 V CA -1.611 60.690 62.300 0.001 0.000 1.007 232 V CB 1.107 32.931 31.823 0.001 0.000 1.045 232 V HN 0.469 nan 8.190 nan 0.000 0.432 233 A N 2.763 125.585 122.820 0.003 0.000 2.498 233 A HA 0.599 4.919 4.320 -0.000 0.000 0.239 233 A C 0.151 177.737 177.584 0.003 0.000 1.068 233 A CA -0.274 51.765 52.037 0.004 0.000 0.766 233 A CB -0.263 18.739 19.000 0.004 0.000 1.003 233 A HN 0.963 nan 8.150 nan 0.000 0.497 234 L N 1.263 122.489 121.223 0.003 0.000 2.472 234 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 234 L C 1.175 178.047 176.870 0.002 0.000 1.209 234 L CA 0.012 54.854 54.840 0.003 0.000 0.817 234 L CB 0.750 42.812 42.059 0.004 0.000 1.106 234 L HN 0.977 nan 8.230 nan 0.000 0.479 235 T N -2.772 111.783 114.554 0.001 0.000 2.804 235 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 235 T C -0.429 174.271 174.700 0.000 0.000 1.099 235 T CA -0.922 61.179 62.100 0.001 0.000 1.011 235 T CB 1.885 70.754 68.868 0.000 0.000 1.291 235 T HN 0.558 nan 8.240 nan 0.000 0.523 236 E N 0.000 120.200 120.200 -0.000 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 236 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440