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 1vrh_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 3.780 125.003 121.223 0.001 0.000 2.418 2 L HA 0.655 4.995 4.340 -0.000 0.000 0.274 2 L C -1.756 175.115 176.870 0.001 0.000 1.135 2 L CA -1.281 53.559 54.840 0.001 0.000 0.870 2 L CB 0.172 42.232 42.059 0.002 0.000 1.154 2 L HN 0.249 nan 8.230 nan 0.000 0.462 3 P HA 0.298 nan 4.420 nan 0.000 0.271 3 P C -0.943 176.358 177.300 0.002 0.000 1.226 3 P CA -0.196 62.905 63.100 0.002 0.000 0.765 3 P CB 0.697 32.398 31.700 0.002 0.000 0.835 4 T N -0.915 113.640 114.554 0.002 0.000 2.907 4 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 4 T C -0.557 174.144 174.700 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 1.976 116.532 114.554 0.003 0.000 2.879 5 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 5 T C -0.174 174.529 174.700 0.004 0.000 0.993 5 T CA -0.696 61.407 62.100 0.003 0.000 0.975 5 T CB 1.435 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 2.205 116.762 114.554 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 0.420 69.291 68.868 0.006 0.000 0.984 6 T HN 0.350 nan 8.240 nan 0.000 0.495 7 L N 2.144 123.371 121.223 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 0.007 0.000 1.061 7 L CA -2.804 52.040 54.840 0.006 0.000 0.799 7 L CB 0.180 42.242 42.059 0.006 0.000 1.240 7 L HN 0.448 nan 8.230 nan 0.000 0.461 8 P HA 0.062 nan 4.420 nan 0.000 0.264 8 P C 0.639 177.945 177.300 0.009 0.000 1.183 8 P CA 0.783 63.887 63.100 0.007 0.000 0.763 8 P CB 0.684 32.387 31.700 0.005 0.000 0.807 9 G N 1.413 110.219 108.800 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 0.394 175.306 174.900 0.020 0.000 0.994 9 G CA -0.048 45.061 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 1.765 176.379 174.600 0.024 0.000 1.321 10 S CA 1.470 59.681 58.200 0.019 0.000 1.048 10 S CB 0.887 64.095 63.200 0.014 0.000 0.844 10 S HN 2.140 nan 8.310 nan 0.000 0.512 11 G N 1.259 110.075 108.800 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 0.820 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 -0.561 119.276 119.800 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 55.199 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 -1.987 173.811 175.800 -0.004 0.000 1.119 13 F CA -1.837 56.160 58.000 -0.004 0.000 1.007 13 F CB 1.026 40.023 39.000 -0.004 0.000 1.194 13 F HN 0.546 nan 8.300 nan 0.000 0.443 14 L N 7.199 128.409 121.223 -0.021 0.000 2.280 14 L HA 0.352 4.691 4.340 -0.000 0.000 0.287 14 L C 1.191 177.907 176.870 -0.257 0.000 1.023 14 L CA 0.093 54.819 54.840 -0.189 0.000 0.819 14 L CB 1.077 43.106 42.059 -0.049 0.000 1.212 14 L HN 0.778 nan 8.230 nan 0.000 0.420 15 T N -0.685 113.605 114.554 -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 1.679 63.614 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 -0.054 0.000 3.054 16 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 16 T C 0.176 174.881 174.700 0.008 0.000 1.035 16 T CA -0.448 61.642 62.100 -0.017 0.000 0.941 16 T CB -0.141 68.705 68.868 -0.038 0.000 1.026 16 T HN 0.431 nan 8.240 nan 0.000 0.533 17 D N 1.721 122.138 120.400 0.027 0.000 2.358 17 D HA 0.229 4.869 4.640 -0.000 0.000 0.244 17 D C -0.627 175.700 176.300 0.046 0.000 1.163 17 D CA -0.220 53.802 54.000 0.038 0.000 0.945 17 D CB 1.135 41.968 40.800 0.054 0.000 1.152 17 D HN 0.043 nan 8.370 nan 0.000 0.451 18 D N 1.051 121.474 120.400 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 41.166 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 0.175 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 0.010 0.000 2.260 20 Q HA 0.536 4.876 4.340 -0.000 0.000 0.238 20 Q C -0.547 175.453 176.000 0.000 0.000 0.948 20 Q CA -0.292 55.514 55.803 0.006 0.000 0.895 20 Q CB 1.482 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 1.015 116.713 115.700 -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 -1.079 57.114 58.200 -0.013 0.000 0.869 21 S CB 1.383 64.571 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 1.100 116.794 115.700 -0.011 0.000 2.523 23 S HA 0.371 4.841 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 0.521 nan 8.310 nan 0.000 0.492 24 A N 5.263 128.061 122.820 -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 -1.199 117.551 118.700 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 1.815 122.114 120.300 -0.001 0.000 2.411 28 Y HA 0.238 4.788 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 8.143 127.940 120.200 -0.671 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 0.701 30.230 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 -0.369 176.903 177.300 -0.047 0.000 1.230 30 P CA -0.342 62.752 63.100 -0.010 0.000 0.788 30 P CB 0.481 32.260 31.700 0.132 0.000 0.949 31 T N 3.102 117.656 114.554 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 0.144 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 -0.266 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 1.422 120.493 119.070 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 0.920 30.683 29.762 0.002 0.000 1.455 35 H HN 0.536 nan 8.280 nan 0.000 0.519 36 I N 7.247 127.417 120.570 -0.667 0.000 2.499 36 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 36 I C -2.073 173.668 176.117 -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 0.644 177.856 177.300 -0.148 0.000 1.233 37 P CA 0.279 63.254 63.100 -0.208 0.000 0.789 37 P CB 0.624 32.291 31.700 -0.055 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 0.415 120.736 120.400 -0.132 0.000 2.401 39 K HA 0.485 4.805 4.320 -0.000 0.000 0.278 39 K C 0.431 176.854 176.600 -0.294 0.000 1.018 39 K CA -0.238 55.923 56.287 -0.209 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 -0.079 175.794 176.094 -0.368 0.000 1.035 40 V CA -0.459 61.688 62.300 -0.254 0.000 0.896 40 V CB 1.357 33.110 31.823 -0.118 0.000 0.986 40 V HN 0.943 nan 8.190 nan 0.000 0.447 41 H N 1.338 120.408 119.070 -0.000 0.000 2.594 41 H HA 0.309 4.865 4.556 -0.000 0.000 0.274 41 H C 0.740 176.071 175.328 0.004 0.000 0.982 41 H CA 0.037 56.086 56.048 0.002 0.000 1.228 41 H CB 0.528 30.292 29.762 0.004 0.000 1.447 41 H HN 0.482 nan 8.280 nan 0.000 0.485 42 N N 0.586 119.362 118.700 0.128 0.000 2.238 42 N HA 0.158 4.898 4.740 -0.000 0.000 0.302 42 N C 0.370 175.907 175.510 0.045 0.000 1.072 42 N CA -0.214 52.882 53.050 0.076 0.000 0.792 42 N CB 2.181 40.708 38.487 0.067 0.000 1.425 42 N HN 0.079 nan 8.380 nan 0.000 0.478 43 L N 2.242 123.488 121.223 0.038 0.000 2.362 43 L HA -0.034 4.306 4.340 -0.000 0.000 0.219 43 L C 2.060 178.946 176.870 0.027 0.000 1.134 43 L CA 0.713 55.576 54.840 0.038 0.000 0.807 43 L CB -0.068 42.034 42.059 0.072 0.000 0.927 43 L HN 0.511 nan 8.230 nan 0.000 0.447 44 L N -0.445 120.791 121.223 0.023 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 0.020 0.000 1.119 44 L CA 0.905 55.761 54.840 0.028 0.000 0.790 44 L CB -0.247 41.833 42.059 0.035 0.000 0.919 44 L HN 0.322 nan 8.230 nan 0.000 0.443 45 E N 0.495 120.711 120.200 0.026 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 0.001 0.000 0.982 45 E CA 1.428 57.840 56.400 0.021 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 0.003 120.573 120.570 -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 -0.023 0.000 1.142 46 I CA 0.846 62.139 61.300 -0.010 0.000 1.451 46 I CB -0.567 37.431 38.000 -0.004 0.000 1.093 46 I HN 0.046 nan 8.210 nan 0.000 0.430 47 I N -0.406 120.144 120.570 -0.032 0.000 3.241 47 I HA -0.120 4.050 4.170 -0.000 0.000 0.280 47 I C 1.700 177.746 176.117 -0.120 0.000 1.320 47 I CA 0.866 62.119 61.300 -0.079 0.000 1.413 47 I CB -0.581 37.352 38.000 -0.111 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 0.059 55.812 55.803 -0.084 0.000 0.939 48 Q CB 0.646 29.350 28.738 -0.056 0.000 1.063 48 Q HN 0.436 nan 8.270 nan 0.000 0.516 49 V N 3.667 123.548 119.914 -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 0.684 32.485 31.823 -0.036 0.000 0.981 49 V HN 0.267 nan 8.190 nan 0.000 0.480 50 D N 2.845 123.214 120.400 -0.051 0.000 2.283 50 D HA 0.556 5.196 4.640 -0.000 0.000 0.248 50 D C 0.067 176.406 176.300 0.065 0.000 1.072 50 D CA -0.441 53.556 54.000 -0.004 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 -1.947 112.668 114.554 0.101 0.000 2.906 51 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 51 T C 0.083 174.802 174.700 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 1.565 122.704 121.223 -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 -0.120 0.000 1.189 52 L CA -0.604 54.025 54.840 -0.351 0.000 0.846 52 L CB 0.275 41.947 42.059 -0.646 0.000 1.111 52 L HN 0.544 nan 8.230 nan 0.000 0.475 53 I N 4.755 125.283 120.570 -0.069 0.000 2.321 53 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 53 I C -1.902 174.276 176.117 0.102 0.000 0.998 53 I CA -1.898 59.417 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 0.049 nan 4.420 nan 0.000 0.241 54 P C 0.561 177.727 177.300 -0.223 0.000 1.760 54 P CA -0.045 62.876 63.100 -0.298 0.000 1.081 54 P CB 0.542 31.931 31.700 -0.518 0.000 1.975 55 M N 2.584 122.072 119.600 -0.188 0.000 2.175 55 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 55 M C 1.232 177.439 176.300 -0.155 0.000 1.063 55 M CA 1.556 56.724 55.300 -0.220 0.000 1.119 55 M CB -0.471 31.938 32.600 -0.319 0.000 1.377 55 M HN -0.084 nan 8.290 nan 0.000 0.415 56 N N 1.026 119.658 118.700 -0.113 0.000 2.441 56 N HA -0.028 4.712 4.740 -0.000 0.000 0.225 56 N C 0.316 175.840 175.510 0.024 0.000 1.208 56 N CA 0.106 53.141 53.050 -0.026 0.000 0.847 56 N CB -0.890 37.620 38.487 0.037 0.000 1.121 56 N HN 0.311 nan 8.380 nan 0.000 0.479 57 N N -0.402 118.273 118.700 -0.042 0.000 2.562 57 N HA -0.207 4.533 4.740 -0.000 0.000 0.201 57 N C 1.111 176.626 175.510 0.007 0.000 1.043 57 N CA 1.450 54.483 53.050 -0.028 0.000 0.929 57 N CB -0.273 38.184 38.487 -0.050 0.000 0.945 57 N HN 0.547 nan 8.380 nan 0.000 0.454 58 T N -3.374 111.164 114.554 -0.027 0.000 3.113 58 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 58 T C 0.664 175.242 174.700 -0.203 0.000 1.143 58 T CA 0.381 62.405 62.100 -0.126 0.000 1.090 58 T CB -0.232 68.515 68.868 -0.201 0.000 0.922 58 T HN 0.257 nan 8.240 nan 0.000 0.521 59 H N 0.129 119.158 119.070 -0.069 0.000 2.548 59 H HA 0.451 5.007 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 0.095 56.106 56.048 -0.063 0.000 1.443 59 H CB 0.284 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 -1.063 113.545 114.554 0.091 0.000 2.985 60 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 60 T C -0.102 174.608 174.700 0.017 0.000 1.021 60 T CA -0.116 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 0.888 121.298 120.400 0.018 0.000 2.508 61 K HA 0.324 4.644 4.320 -0.000 0.000 0.260 61 K C -1.830 174.742 176.600 -0.046 0.000 0.949 61 K CA -0.721 55.556 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 2.461 122.820 120.400 -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 -0.242 0.000 2.413 63 E HA 0.173 4.523 4.350 -0.000 0.000 0.277 63 E C 0.435 176.857 176.600 -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 1.453 121.262 119.914 -0.176 0.000 3.330 64 V HA -0.181 3.939 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 1.455 63.712 62.300 -0.072 0.000 1.174 64 V CB -0.758 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 0.045 118.542 118.700 -0.338 0.000 2.299 65 N HA -0.021 4.719 4.740 -0.000 0.000 0.187 65 N C 1.734 177.007 175.510 -0.396 0.000 1.099 65 N CA 0.903 53.723 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 0.972 175.339 174.600 -0.388 0.000 0.970 66 S CA -0.176 57.800 58.200 -0.373 0.000 0.912 66 S CB -0.286 62.678 63.200 -0.393 0.000 0.790 66 S HN 0.186 nan 8.310 nan 0.000 0.504 67 Y N 1.695 121.875 120.300 -0.201 0.000 2.510 67 Y HA 0.466 5.016 4.550 -0.000 0.000 0.273 67 Y C 0.614 176.387 175.900 -0.211 0.000 1.119 67 Y CA -0.729 57.246 58.100 -0.209 0.000 1.286 67 Y CB -0.031 38.300 38.460 -0.214 0.000 1.061 67 Y HN 0.234 nan 8.280 nan 0.000 0.542 68 L N 1.573 122.741 121.223 -0.093 0.000 2.257 68 L HA 0.334 4.674 4.340 -0.000 0.000 0.290 68 L C -0.480 176.388 176.870 -0.003 0.000 1.044 68 L CA -0.254 54.502 54.840 -0.141 0.000 0.810 68 L CB 1.029 42.777 42.059 -0.519 0.000 1.193 68 L HN -0.087 nan 8.230 nan 0.000 0.425 69 I N 6.071 126.695 120.570 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 -1.694 59.696 61.300 0.149 0.000 1.293 69 I CB 1.127 39.182 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 -1.137 176.269 177.300 0.176 0.000 1.252 70 P CA -0.545 62.730 63.100 0.291 0.000 0.811 70 P CB 2.213 34.088 31.700 0.292 0.000 1.035 71 L N 2.720 124.001 121.223 0.096 0.000 2.386 71 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 71 L C -0.289 176.660 176.870 0.132 0.000 0.993 71 L CA -0.565 54.392 54.840 0.196 0.000 0.819 71 L CB 1.486 43.672 42.059 0.212 0.000 1.294 71 L HN 0.286 nan 8.230 nan 0.000 0.414 72 N N 2.345 121.157 118.700 0.187 0.000 2.408 72 N HA 0.618 5.358 4.740 -0.000 0.000 0.280 72 N C -0.370 175.112 175.510 -0.046 0.000 1.002 72 N CA -0.383 52.691 53.050 0.040 0.000 0.907 72 N CB 2.098 40.605 38.487 0.034 0.000 1.161 72 N HN 0.747 nan 8.380 nan 0.000 0.488 73 A N 1.909 124.700 122.820 -0.049 0.000 2.406 73 A HA 0.156 4.476 4.320 -0.000 0.000 0.243 73 A C 0.738 178.245 177.584 -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 -0.296 175.091 175.510 -0.206 0.000 1.142 74 N CA 1.223 54.186 53.050 -0.144 0.000 0.727 74 N CB -0.853 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 0.285 176.354 176.300 -0.386 0.000 1.024 75 R CA -0.277 55.604 56.100 -0.365 0.000 1.025 75 R CB 1.204 31.241 30.300 -0.438 0.000 1.063 75 R HN 0.308 nan 8.270 nan 0.000 0.493 76 Q N 0.294 119.991 119.800 -0.172 0.000 2.418 76 Q HA 0.189 4.529 4.340 -0.000 0.000 0.276 76 Q C 0.034 176.074 176.000 0.067 0.000 1.081 76 Q CA -0.498 55.277 55.803 -0.046 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 -0.415 118.356 118.700 0.119 0.000 2.677 77 N HA -0.329 4.411 4.740 -0.000 0.000 0.236 77 N C -0.473 175.197 175.510 0.266 0.000 1.109 77 N CA 1.632 54.771 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 0.757 121.167 120.200 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 56.211 56.400 0.394 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 1.281 121.178 119.800 0.161 0.000 2.290 79 Q HA 0.210 4.550 4.340 -0.000 0.000 0.259 79 Q C -0.070 175.703 176.000 -0.379 0.000 0.941 79 Q CA -0.539 55.022 55.803 -0.402 0.000 0.912 79 Q CB 1.669 29.834 28.738 -0.955 0.000 1.244 79 Q HN 0.484 nan 8.270 nan 0.000 0.441 80 V N 4.914 124.500 119.914 -0.546 0.000 2.407 80 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 80 V C 0.257 176.278 176.094 -0.121 0.000 1.041 80 V CA 1.455 63.563 62.300 -0.319 0.000 1.040 80 V CB -0.607 31.008 31.823 -0.347 0.000 0.671 80 V HN 0.755 nan 8.190 nan 0.000 0.455 81 F N -2.332 117.441 119.950 -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 -0.650 57.241 58.000 -0.182 0.000 0.899 81 F CB 1.021 39.980 39.000 -0.069 0.000 1.332 81 F HN -0.027 nan 8.300 nan 0.000 0.461 82 G N -0.432 108.488 108.800 0.200 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 -1.933 173.099 174.900 0.220 0.000 1.437 82 G CA -0.418 44.737 45.100 0.093 0.000 0.886 82 G HN 1.206 nan 8.290 nan 0.000 0.509 83 T N -0.799 113.901 114.554 0.243 0.000 2.893 83 T HA 0.500 4.850 4.350 -0.000 0.000 0.337 83 T C -0.614 174.287 174.700 0.336 0.000 1.587 83 T CA -0.517 61.727 62.100 0.241 0.000 1.066 83 T CB 1.251 70.216 68.868 0.161 0.000 1.414 83 T HN 1.103 nan 8.240 nan 0.000 0.488 84 N N 2.315 121.211 118.700 0.327 0.000 2.405 84 N HA 0.514 5.254 4.740 -0.000 0.000 0.269 84 N C -0.294 175.322 175.510 0.175 0.000 1.249 84 N CA -0.752 52.405 53.050 0.179 0.000 0.974 84 N CB 0.374 38.918 38.487 0.094 0.000 1.204 84 N HN 0.540 nan 8.380 nan 0.000 0.565 85 L N 0.095 121.261 121.223 -0.096 0.000 2.843 85 L HA 0.373 4.713 4.340 -0.000 0.000 0.234 85 L C -0.924 175.905 176.870 -0.069 0.000 1.264 85 L CA -0.363 54.460 54.840 -0.027 0.000 1.052 85 L CB -0.430 41.584 42.059 -0.075 0.000 1.372 85 L HN 0.462 nan 8.230 nan 0.000 0.466 86 F N 1.669 121.720 119.950 0.169 0.000 2.351 86 F HA 0.211 4.738 4.527 -0.000 0.000 0.362 86 F C 1.601 177.473 175.800 0.120 0.000 1.131 86 F CA -0.895 57.194 58.000 0.149 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 -0.424 120.156 120.570 0.016 0.000 2.657 87 I HA -0.042 4.128 4.170 -0.000 0.000 0.261 87 I C 1.691 177.838 176.117 0.050 0.000 1.212 87 I CA 1.427 62.612 61.300 -0.192 0.000 1.453 87 I CB -0.388 37.247 38.000 -0.609 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 0.126 0.000 3.284 88 G HA2 0.146 4.106 3.960 -0.000 0.000 0.236 88 G HA3 0.146 4.106 3.960 -0.000 0.000 0.236 88 G C -0.455 174.521 174.900 0.126 0.000 1.158 88 G CA 0.090 45.260 45.100 0.117 0.000 0.774 88 G HN 0.478 nan 8.290 nan 0.000 0.545 89 D N -2.954 117.558 120.400 0.185 0.000 2.643 89 D HA 0.505 5.145 4.640 -0.000 0.000 0.283 89 D C 0.869 177.271 176.300 0.170 0.000 1.242 89 D CA 0.808 54.892 54.000 0.140 0.000 0.863 89 D CB 0.983 41.836 40.800 0.088 0.000 1.382 89 D HN 0.432 nan 8.370 nan 0.000 0.444 90 G N -0.486 108.372 108.800 0.097 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 1.357 176.252 174.900 -0.008 0.000 1.247 90 G CA 1.402 46.542 45.100 0.066 0.000 0.972 90 G HN 1.214 nan 8.290 nan 0.000 0.557 91 V N -2.161 117.671 119.914 -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 65.235 62.300 -0.300 0.000 1.027 91 V CB -1.208 30.315 31.823 -0.500 0.000 0.646 91 V HN 0.604 nan 8.190 nan 0.000 0.447 92 F N 0.921 120.902 119.950 0.051 0.000 2.269 92 F HA -0.024 4.502 4.527 -0.000 0.000 0.301 92 F C 2.487 178.304 175.800 0.028 0.000 1.082 92 F CA 1.621 59.645 58.000 0.041 0.000 1.360 92 F CB -0.735 38.286 39.000 0.036 0.000 1.041 92 F HN 0.091 nan 8.300 nan 0.000 0.512 93 K N 0.153 120.657 120.400 0.174 0.000 2.211 93 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 93 K C 1.467 178.111 176.600 0.074 0.000 1.047 93 K CA 1.801 58.154 56.287 0.110 0.000 0.935 93 K CB -0.172 32.372 32.500 0.074 0.000 0.728 93 K HN 0.358 nan 8.250 nan 0.000 0.452 94 T N -1.429 113.163 114.554 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 0.115 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 0.246 nan 8.240 nan 0.000 0.508 95 T N 1.032 115.643 114.554 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 1.441 122.698 121.223 0.056 0.000 2.079 96 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 96 L C 2.220 179.120 176.870 0.049 0.000 1.081 96 L CA 1.637 56.507 54.840 0.050 0.000 0.752 96 L CB -1.359 40.718 42.059 0.029 0.000 0.896 96 L HN 0.828 nan 8.230 nan 0.000 0.433 97 L N -0.374 120.863 121.223 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 0.021 0.000 1.071 97 L CA 2.179 57.006 54.840 -0.022 0.000 0.745 97 L CB -1.421 40.582 42.059 -0.094 0.000 0.892 97 L HN 0.266 nan 8.230 nan 0.000 0.431 98 G N -1.310 107.523 108.800 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 0.073 0.000 1.141 98 G CA 0.968 46.114 45.100 0.077 0.000 0.763 98 G HN 0.464 nan 8.290 nan 0.000 0.554 99 E N 0.088 120.336 120.200 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 0.527 56.975 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 0.197 0.000 2.494 100 I HA -0.139 4.031 4.170 -0.000 0.000 0.250 100 I C 2.026 178.365 176.117 0.369 0.000 1.112 100 I CA 0.181 61.683 61.300 0.337 0.000 1.438 100 I CB 0.084 38.232 38.000 0.247 0.000 1.111 100 I HN -0.038 nan 8.210 nan 0.000 0.431 101 V N 0.853 120.916 119.914 0.248 0.000 2.453 101 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 101 V C 2.280 178.521 176.094 0.246 0.000 1.068 101 V CA 1.934 64.391 62.300 0.262 0.000 1.070 101 V CB -0.606 31.289 31.823 0.120 0.000 0.664 101 V HN 0.512 nan 8.190 nan 0.000 0.461 102 Q N -1.880 117.993 119.800 0.121 0.000 2.369 102 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 102 Q C 1.714 177.636 176.000 -0.130 0.000 0.963 102 Q CA 1.153 56.945 55.803 -0.019 0.000 0.894 102 Q CB -0.069 28.599 28.738 -0.115 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 -0.055 175.613 175.900 -0.387 0.000 1.177 103 Y CA 0.312 58.328 58.100 -0.140 0.000 1.305 103 Y CB 0.388 38.745 38.460 -0.172 0.000 1.047 103 Y HN 0.003 nan 8.280 nan 0.000 0.522 104 Y N -2.049 118.356 120.300 0.175 0.000 2.570 104 Y HA 0.261 4.811 4.550 -0.000 0.000 0.345 104 Y C 1.363 177.326 175.900 0.104 0.000 1.014 104 Y CA -1.021 57.155 58.100 0.126 0.000 1.063 104 Y CB 1.453 40.003 38.460 0.150 0.000 1.272 104 Y HN -0.292 nan 8.280 nan 0.000 0.477 105 T N -1.235 113.406 114.554 0.144 0.000 2.937 105 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 105 T C -0.150 174.698 174.700 0.246 0.000 1.051 105 T CA 0.927 63.079 62.100 0.088 0.000 1.141 105 T CB -0.217 68.551 68.868 -0.167 0.000 0.879 105 T HN 0.516 nan 8.240 nan 0.000 0.459 106 H N -0.158 119.047 119.070 0.225 0.000 2.622 106 H HA 0.510 5.066 4.556 -0.000 0.000 0.363 106 H C -0.898 174.621 175.328 0.318 0.000 1.151 106 H CA -1.477 54.667 56.048 0.160 0.000 1.184 106 H CB 1.700 31.377 29.762 -0.142 0.000 1.643 106 H HN 0.326 nan 8.280 nan 0.000 0.531 107 W N 1.393 122.864 121.300 0.285 0.000 3.031 107 W HA 0.690 5.350 4.660 -0.000 0.000 0.337 107 W C -1.549 174.875 176.519 -0.159 0.000 1.187 107 W CA -1.139 56.211 57.345 0.008 0.000 1.166 107 W CB 1.649 31.077 29.460 -0.054 0.000 1.437 107 W HN 0.581 nan 8.180 nan 0.000 0.551 108 S N 0.896 116.208 115.700 -0.646 0.000 2.550 108 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 108 S C -0.491 173.445 174.600 -1.106 0.000 1.145 108 S CA 0.448 57.802 58.200 -1.410 0.000 0.852 108 S CB 1.235 63.257 63.200 -1.964 0.000 1.119 108 S HN 2.025 nan 8.310 nan 0.000 0.465 109 G N 1.560 109.791 108.800 -0.947 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 -1.058 174.029 174.900 0.311 0.000 1.320 109 G CA -0.318 44.632 45.100 -0.250 0.000 0.995 109 G HN 1.098 nan 8.290 nan 0.000 0.580 110 S N -0.725 115.167 115.700 0.320 0.000 2.617 110 S HA 0.791 5.261 4.470 -0.000 0.000 0.283 110 S C 0.224 174.998 174.600 0.289 0.000 1.189 110 S CA -0.562 57.819 58.200 0.302 0.000 1.036 110 S CB 1.284 64.588 63.200 0.174 0.000 1.014 110 S HN 0.630 nan 8.310 nan 0.000 0.522 111 L N 2.071 123.399 121.223 0.175 0.000 2.334 111 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 111 L C 0.164 177.058 176.870 0.040 0.000 1.020 111 L CA -0.878 53.992 54.840 0.051 0.000 0.812 111 L CB 1.258 43.310 42.059 -0.012 0.000 1.264 111 L HN 0.636 nan 8.230 nan 0.000 0.439 112 R N 1.699 122.210 120.500 0.018 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 0.052 0.000 0.837 112 R CB 1.159 31.460 30.300 0.002 0.000 1.165 112 R HN 0.447 nan 8.270 nan 0.000 0.458 113 F N 3.840 123.803 119.950 0.022 0.000 2.361 113 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 113 F C -1.044 174.797 175.800 0.069 0.000 1.117 113 F CA -0.165 57.884 58.000 0.082 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 5.866 121.326 115.700 -0.400 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 57.183 58.200 -0.271 0.000 0.965 114 S CB 2.271 65.352 63.200 -0.199 0.000 1.089 114 S HN 0.497 nan 8.310 nan 0.000 0.496 115 L N 1.937 123.019 121.223 -0.235 0.000 2.381 115 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 115 L C -0.630 176.264 176.870 0.041 0.000 0.988 115 L CA -0.510 54.267 54.840 -0.105 0.000 0.824 115 L CB 1.717 43.692 42.059 -0.140 0.000 1.263 115 L HN 0.865 nan 8.230 nan 0.000 0.410 116 M N 3.928 123.713 119.600 0.308 0.000 2.205 116 M HA 0.352 4.832 4.480 -0.000 0.000 0.344 116 M C -1.596 174.978 176.300 0.457 0.000 1.085 116 M CA -0.695 54.830 55.300 0.375 0.000 1.001 116 M CB 1.324 34.174 32.600 0.416 0.000 1.626 116 M HN 0.620 nan 8.290 nan 0.000 0.442 117 Y N 3.575 124.140 120.300 0.442 0.000 2.304 117 Y HA 0.297 4.847 4.550 -0.000 0.000 0.328 117 Y C 0.861 176.884 175.900 0.205 0.000 1.123 117 Y CA 0.584 58.886 58.100 0.337 0.000 1.218 117 Y CB 1.257 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 1.437 115.715 114.554 -0.460 0.000 3.040 118 T HA 0.349 4.699 4.350 -0.000 0.000 0.266 118 T C 0.740 175.181 174.700 -0.432 0.000 1.005 118 T CA 0.122 62.053 62.100 -0.282 0.000 0.906 118 T CB -0.553 68.272 68.868 -0.072 0.000 1.082 118 T HN 0.804 nan 8.240 nan 0.000 0.531 119 G N 3.280 111.463 108.800 -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 -1.061 43.776 45.100 -0.438 0.000 0.849 119 G HN 0.306 nan 8.290 nan 0.000 0.581 120 P HA 0.047 nan 4.420 nan 0.000 0.266 120 P C 0.815 178.192 177.300 0.129 0.000 1.186 120 P CA 0.568 63.708 63.100 0.067 0.000 0.767 120 P CB 0.680 32.407 31.700 0.046 0.000 0.820 121 A N 3.208 126.086 122.820 0.097 0.000 1.978 121 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 121 A C 1.988 179.615 177.584 0.071 0.000 1.170 121 A CA 1.390 53.485 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 0.795 122.051 121.223 0.054 0.000 2.645 122 L HA 0.064 4.404 4.340 -0.000 0.000 0.235 122 L C 1.092 177.981 176.870 0.031 0.000 1.150 122 L CA 0.071 54.931 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 -1.181 114.551 115.700 0.053 0.000 2.738 123 S HA 0.778 5.248 4.470 -0.000 0.000 0.284 123 S C 0.044 174.632 174.600 -0.021 0.000 1.146 123 S CA -0.338 57.886 58.200 0.040 0.000 0.997 123 S CB 1.985 65.250 63.200 0.108 0.000 1.081 123 S HN 0.158 nan 8.310 nan 0.000 0.553 124 S N -1.108 114.551 115.700 -0.067 0.000 2.596 124 S HA 0.886 5.356 4.470 -0.000 0.000 0.270 124 S C -0.930 173.550 174.600 -0.201 0.000 1.155 124 S CA -0.462 57.643 58.200 -0.158 0.000 0.827 124 S CB 1.015 64.155 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 -0.285 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 1.306 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 1.217 121.533 120.400 -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 1.896 34.381 32.500 -0.026 0.000 1.128 126 K HN 0.583 nan 8.250 nan 0.000 0.429 127 L N 3.583 124.812 121.223 0.010 0.000 2.333 127 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 127 L C -0.440 176.573 176.870 0.239 0.000 1.010 127 L CA -1.219 53.695 54.840 0.124 0.000 0.818 127 L CB 1.796 43.952 42.059 0.161 0.000 1.306 127 L HN 0.579 nan 8.230 nan 0.000 0.430 128 I N 2.114 122.825 120.570 0.235 0.000 2.406 128 I HA 0.402 4.571 4.170 -0.000 0.000 0.290 128 I C -1.403 174.888 176.117 0.291 0.000 0.999 128 I CA -0.653 60.808 61.300 0.269 0.000 1.124 128 I CB 1.513 39.626 38.000 0.189 0.000 1.289 128 I HN 0.369 nan 8.210 nan 0.000 0.441 129 L N 7.844 129.246 121.223 0.297 0.000 2.317 129 L HA 0.790 5.130 4.340 -0.000 0.000 0.281 129 L C -0.129 176.905 176.870 0.272 0.000 1.024 129 L CA -0.184 54.806 54.840 0.250 0.000 0.810 129 L CB 1.616 43.840 42.059 0.276 0.000 1.240 129 L HN 0.666 nan 8.230 nan 0.000 0.427 130 A N 2.219 125.189 122.820 0.250 0.000 2.393 130 A HA 0.635 4.955 4.320 -0.000 0.000 0.306 130 A C -1.827 175.914 177.584 0.262 0.000 1.050 130 A CA -0.489 51.707 52.037 0.264 0.000 0.724 130 A CB 0.981 20.115 19.000 0.224 0.000 1.248 130 A HN 0.528 nan 8.150 nan 0.000 0.424 131 Y N 1.726 122.101 120.300 0.125 0.000 2.328 131 Y HA 0.616 5.165 4.550 -0.000 0.000 0.337 131 Y C -0.313 175.648 175.900 0.102 0.000 1.008 131 Y CA -0.550 57.605 58.100 0.092 0.000 1.129 131 Y CB 1.509 40.010 38.460 0.069 0.000 1.185 131 Y HN 0.512 nan 8.280 nan 0.000 0.476 132 T N 9.874 124.172 114.554 -0.428 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 -0.697 0.000 1.009 132 T CA -1.419 60.455 62.100 -0.376 0.000 0.949 132 T CB 1.094 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 -0.257 0.000 1.237 133 P CA -1.748 61.040 63.100 -0.520 0.000 0.793 133 P CB -0.367 31.139 31.700 -0.322 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 1.062 64.058 63.100 -0.174 0.000 0.766 134 P CB -0.038 31.539 31.700 -0.206 0.000 0.820 135 G N 0.683 109.452 108.800 -0.051 0.000 2.428 135 G HA2 0.007 3.967 3.960 -0.000 0.000 0.199 135 G HA3 0.007 3.967 3.960 -0.000 0.000 0.199 135 G C 0.106 175.010 174.900 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 0.167 123.012 122.820 0.040 0.000 2.346 136 A HA 0.932 5.252 4.320 -0.000 0.000 0.313 136 A C 0.424 178.080 177.584 0.120 0.000 1.140 136 A CA 0.165 52.230 52.037 0.045 0.000 0.826 136 A CB 0.772 19.774 19.000 0.004 0.000 1.332 136 A HN 1.108 nan 8.150 nan 0.000 0.457 137 R N 0.193 120.697 120.500 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 -0.518 0.000 1.101 137 R CA 0.060 56.070 56.100 -0.150 0.000 1.180 137 R CB -0.016 30.195 30.300 -0.148 0.000 1.128 137 R HN 0.787 nan 8.270 nan 0.000 0.568 138 G N 1.690 109.751 108.800 -1.232 0.000 2.305 138 G HA2 0.179 4.139 3.960 -0.000 0.000 0.243 138 G HA3 0.179 4.139 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 0.512 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 63.223 63.100 -0.014 0.000 0.776 139 P CB 1.228 32.947 31.700 0.032 0.000 0.876 140 Q N 0.569 120.391 119.800 0.038 0.000 2.352 140 Q HA 0.072 4.412 4.340 -0.000 0.000 0.212 140 Q C -0.136 175.928 176.000 0.106 0.000 0.888 140 Q CA 0.395 56.260 55.803 0.103 0.000 0.934 140 Q CB 0.373 29.118 28.738 0.012 0.000 1.093 140 Q HN 0.631 nan 8.270 nan 0.000 0.523 141 D N -2.516 117.768 120.400 -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 -0.457 0.000 0.772 141 D CB 0.506 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 0.105 119.887 120.500 -1.196 0.000 2.159 142 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 142 R C 1.984 177.887 176.300 -0.661 0.000 1.131 142 R CA 1.290 56.677 56.100 -1.188 0.000 0.982 142 R CB 0.009 29.893 30.300 -0.692 0.000 0.868 142 R HN 0.485 nan 8.270 nan 0.000 0.453 143 R N 0.421 120.654 120.500 -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 1.867 57.791 56.100 -0.292 0.000 0.963 143 R CB -0.131 30.050 30.300 -0.199 0.000 0.858 143 R HN 0.318 nan 8.270 nan 0.000 0.435 144 E N -0.334 119.680 120.200 -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 57.407 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 1.608 124.185 122.820 -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 1.524 53.371 52.037 -0.316 0.000 0.620 145 A CB -0.540 18.172 19.000 -0.480 0.000 0.819 145 A HN 0.472 nan 8.150 nan 0.000 0.442 146 M N 0.206 119.569 119.600 -0.394 0.000 2.549 146 M HA 0.052 4.532 4.480 -0.000 0.000 0.260 146 M C 0.880 176.994 176.300 -0.310 0.000 1.076 146 M CA 1.514 56.490 55.300 -0.538 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 0.274 121.405 121.223 -0.154 0.000 2.599 147 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 147 L C 1.302 178.180 176.870 0.013 0.000 1.141 147 L CA -0.131 54.678 54.840 -0.051 0.000 0.877 147 L CB -0.748 41.270 42.059 -0.069 0.000 1.009 147 L HN 0.388 nan 8.230 nan 0.000 0.447 148 G N -1.153 107.674 108.800 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 -0.704 174.303 174.900 0.179 0.000 1.361 148 G CA -0.426 44.703 45.100 0.048 0.000 1.047 148 G HN -0.131 nan 8.290 nan 0.000 0.540 149 T N 1.545 116.181 114.554 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 0.183 0.000 1.174 149 T CB -0.487 68.541 68.868 0.267 0.000 0.929 149 T HN 0.716 nan 8.240 nan 0.000 0.532 150 H N -0.423 118.711 119.070 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 0.114 0.000 1.120 150 H CB 1.078 30.890 29.762 0.083 0.000 1.860 150 H HN 0.337 nan 8.280 nan 0.000 0.542 151 V N 2.085 122.116 119.914 0.194 0.000 2.569 151 V HA 0.164 4.284 4.120 -0.000 0.000 0.301 151 V C -0.043 176.207 176.094 0.259 0.000 1.044 151 V CA -0.903 61.483 62.300 0.143 0.000 0.874 151 V CB 1.632 33.534 31.823 0.132 0.000 1.002 151 V HN 0.592 nan 8.190 nan 0.000 0.424 152 V N 4.484 124.544 119.914 0.244 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 0.785 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 6.182 127.542 121.300 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 -1.650 55.742 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 5.799 126.329 120.400 0.217 0.000 2.349 154 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 154 D C -0.237 175.909 176.300 -0.256 0.000 1.071 154 D CA -0.352 53.596 54.000 -0.087 0.000 0.832 154 D CB 0.768 41.575 40.800 0.012 0.000 1.086 154 D HN 0.307 nan 8.370 nan 0.000 0.504 155 I N 4.052 124.284 120.570 -0.563 0.000 2.517 155 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 155 I C 1.170 177.135 176.117 -0.252 0.000 1.106 155 I CA 0.243 61.187 61.300 -0.593 0.000 1.402 155 I CB 0.636 38.018 38.000 -1.030 0.000 1.399 155 I HN 0.507 nan 8.210 nan 0.000 0.535 156 G N 4.811 113.577 108.800 -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 44.520 45.100 -0.000 0.000 0.803 156 G HN 0.498 nan 8.290 nan 0.000 0.572 157 L N -0.562 120.698 121.223 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 1.269 56.151 54.840 0.070 0.000 0.749 157 L CB -0.133 41.957 42.059 0.051 0.000 0.890 157 L HN 0.432 nan 8.230 nan 0.000 0.431 158 Q N -0.362 119.498 119.800 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 0.655 56.529 55.803 0.119 0.000 0.909 158 Q CB 1.104 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 1.434 117.247 115.700 0.187 0.000 2.414 159 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 159 S C 0.587 175.395 174.600 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 63.734 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 -0.842 173.766 174.700 -0.154 0.000 1.021 160 T CA -0.582 61.530 62.100 0.019 0.000 1.042 160 T CB 1.776 70.594 68.868 -0.083 0.000 1.037 160 T HN 0.348 nan 8.240 nan 0.000 0.481 161 I N 1.920 122.205 120.570 -0.475 0.000 2.465 161 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 161 I C -1.312 174.592 176.117 -0.355 0.000 1.014 161 I CA -0.938 60.019 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 -0.203 0.000 2.311 162 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 162 V C 0.161 176.236 176.094 -0.032 0.000 1.022 162 V CA -0.437 61.795 62.300 -0.113 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 0.052 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 4.872 119.475 114.554 0.082 0.000 2.794 164 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 164 T C -0.356 174.354 174.700 0.016 0.000 0.987 164 T CA -0.484 61.649 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 7.995 128.536 120.570 -0.049 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 -2.015 59.103 61.300 -0.302 0.000 1.247 165 I CB 0.725 38.441 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 -0.312 177.063 177.300 0.124 0.000 1.195 166 P CA -0.286 62.859 63.100 0.075 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 -0.012 0.000 2.774 167 W HA 0.040 4.700 4.660 -0.000 0.000 0.353 167 W C -1.244 175.261 176.519 -0.024 0.000 1.373 167 W CA 0.332 57.654 57.345 -0.038 0.000 1.432 167 W CB -0.356 29.048 29.460 -0.093 0.000 1.545 167 W HN 0.225 nan 8.180 nan 0.000 0.531 168 T N 5.515 119.862 114.554 -0.346 0.000 2.801 168 T HA 0.314 4.664 4.350 -0.000 0.000 0.306 168 T C -0.567 173.686 174.700 -0.745 0.000 1.020 168 T CA -0.224 61.643 62.100 -0.390 0.000 0.948 168 T CB 1.264 70.088 68.868 -0.072 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 0.633 5.103 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 57.396 58.200 -0.849 0.000 0.866 169 S CB 1.298 63.427 63.200 -1.785 0.000 1.111 169 S HN 0.678 nan 8.310 nan 0.000 0.457 170 G N 1.633 110.251 108.800 -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 0.686 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 2.075 121.976 119.914 -0.021 0.000 2.694 171 V HA 0.032 4.152 4.120 -0.000 0.000 0.306 171 V C 1.409 177.587 176.094 0.141 0.000 1.054 171 V CA 0.430 62.783 62.300 0.088 0.000 1.161 171 V CB 1.303 33.254 31.823 0.214 0.000 0.916 171 V HN 0.659 nan 8.190 nan 0.000 0.490 172 Q N 5.013 124.901 119.800 0.146 0.000 2.444 172 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 172 Q C -0.593 175.227 176.000 -0.299 0.000 0.948 172 Q CA 0.649 56.499 55.803 0.079 0.000 0.946 172 Q CB 0.238 28.934 28.738 -0.070 0.000 1.027 172 Q HN 0.621 nan 8.270 nan 0.000 0.513 173 F N 0.319 120.248 119.950 -0.035 0.000 2.599 173 F HA 0.495 5.022 4.527 -0.000 0.000 0.311 173 F C 0.047 175.711 175.800 -0.227 0.000 1.076 173 F CA -1.044 56.805 58.000 -0.252 0.000 0.937 173 F CB 1.839 40.595 39.000 -0.406 0.000 1.282 173 F HN -0.257 nan 8.300 nan 0.000 0.460 174 R N 0.639 121.042 120.500 -0.162 0.000 2.832 174 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 174 R C -1.634 174.671 176.300 0.009 0.000 0.996 174 R CA -1.193 54.827 56.100 -0.134 0.000 0.977 174 R CB 1.870 31.997 30.300 -0.288 0.000 1.168 174 R HN 0.496 nan 8.270 nan 0.000 0.482 175 Y N 0.746 121.219 120.300 0.288 0.000 2.346 175 Y HA -0.040 4.510 4.550 -0.000 0.000 0.330 175 Y C 2.042 178.270 175.900 0.547 0.000 1.178 175 Y CA 0.329 58.668 58.100 0.397 0.000 1.331 175 Y CB 1.178 39.817 38.460 0.297 0.000 1.253 175 Y HN 0.732 nan 8.280 nan 0.000 0.529 176 T N -1.836 113.137 114.554 0.698 0.000 2.857 176 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 176 T C 0.402 175.314 174.700 0.354 0.000 1.048 176 T CA 0.751 63.171 62.100 0.534 0.000 1.139 176 T CB -0.296 68.804 68.868 0.387 0.000 0.874 176 T HN 0.562 nan 8.240 nan 0.000 0.455 177 D N 3.383 123.955 120.400 0.286 0.000 2.350 177 D HA 0.290 4.929 4.640 -0.000 0.000 0.249 177 D C -2.708 173.643 176.300 0.086 0.000 1.119 177 D CA -2.048 52.022 54.000 0.116 0.000 0.886 177 D CB 0.867 41.697 40.800 0.051 0.000 1.195 177 D HN 0.139 nan 8.370 nan 0.000 0.437 178 P HA 0.157 nan 4.420 nan 0.000 0.267 178 P C -1.314 175.851 177.300 -0.225 0.000 1.205 178 P CA 0.015 62.835 63.100 -0.467 0.000 0.765 178 P CB 0.650 31.587 31.700 -1.271 0.000 0.828 179 D N 0.783 121.237 120.400 0.089 0.000 2.857 179 D HA 0.260 4.900 4.640 -0.000 0.000 0.227 179 D C 0.573 177.095 176.300 0.369 0.000 1.192 179 D CA -0.618 53.496 54.000 0.191 0.000 0.857 179 D CB 1.134 42.069 40.800 0.223 0.000 1.645 179 D HN 0.057 nan 8.370 nan 0.000 0.482 180 T N 1.190 115.913 114.554 0.282 0.000 2.668 180 T HA -0.151 4.199 4.350 -0.000 0.000 0.262 180 T C 1.441 176.295 174.700 0.257 0.000 1.045 180 T CA 1.379 63.649 62.100 0.284 0.000 1.152 180 T CB -0.646 68.341 68.868 0.199 0.000 0.864 180 T HN 0.569 nan 8.240 nan 0.000 0.419 181 Y N 1.781 122.168 120.300 0.145 0.000 2.151 181 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 181 Y C 2.260 178.215 175.900 0.092 0.000 1.166 181 Y CA 1.471 59.633 58.100 0.104 0.000 1.163 181 Y CB -0.698 37.828 38.460 0.110 0.000 0.974 181 Y HN 0.069 nan 8.280 nan 0.000 0.511 182 T N 1.333 116.135 114.554 0.414 0.000 3.380 182 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 182 T C 0.274 175.097 174.700 0.206 0.000 1.082 182 T CA 0.451 62.741 62.100 0.317 0.000 0.968 182 T CB -0.961 68.215 68.868 0.513 0.000 1.027 182 T HN 0.471 nan 8.240 nan 0.000 0.575 183 S N 0.068 115.832 115.700 0.106 0.000 2.601 183 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 183 S C 1.130 175.631 174.600 -0.166 0.000 1.305 183 S CA -0.362 57.835 58.200 -0.004 0.000 1.022 183 S CB 1.581 64.768 63.200 -0.021 0.000 0.940 183 S HN 0.206 nan 8.310 nan 0.000 0.525 184 A N 2.129 124.805 122.820 -0.241 0.000 2.348 184 A HA 0.685 5.005 4.320 -0.000 0.000 0.224 184 A C 1.198 178.700 177.584 -0.136 0.000 1.227 184 A CA 0.309 52.271 52.037 -0.125 0.000 0.885 184 A CB -1.053 18.010 19.000 0.106 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 -0.783 173.635 174.900 -0.804 0.000 1.248 185 G CA -0.565 44.248 45.100 -0.478 0.000 1.033 185 G HN 0.479 nan 8.290 nan 0.000 0.502 186 F N -0.955 119.027 119.950 0.052 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 57.145 58.000 0.089 0.000 0.941 186 F CB 2.185 41.211 39.000 0.043 0.000 1.291 186 F HN 0.584 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 0.801 5.141 4.340 -0.000 0.000 0.275 187 L C -0.559 176.389 176.870 0.130 0.000 0.987 187 L CA -0.199 54.767 54.840 0.209 0.000 0.828 187 L CB 1.392 43.506 42.059 0.091 0.000 1.249 187 L HN 0.656 nan 8.230 nan 0.000 0.409 188 S N 3.650 119.383 115.700 0.054 0.000 2.671 188 S HA 0.866 5.336 4.470 -0.000 0.000 0.299 188 S C -0.869 173.459 174.600 -0.454 0.000 1.116 188 S CA -0.714 57.361 58.200 -0.209 0.000 0.912 188 S CB 1.630 64.874 63.200 0.074 0.000 1.130 188 S HN 1.017 nan 8.310 nan 0.000 0.501 189 C N 1.137 119.806 119.300 -1.052 0.000 2.782 189 C HA 0.885 5.345 4.460 -0.000 0.000 0.328 189 C C -2.258 172.174 174.990 -0.929 0.000 1.145 189 C CA -0.478 58.083 59.018 -0.762 0.000 1.358 189 C CB -0.246 26.857 27.740 -1.062 0.000 1.841 189 C HN 0.925 nan 8.230 nan 0.000 0.477 190 W N 2.717 123.873 121.300 -0.240 0.000 3.031 190 W HA 0.571 5.231 4.660 -0.000 0.000 0.337 190 W C -1.061 175.336 176.519 -0.204 0.000 1.187 190 W CA -0.724 56.500 57.345 -0.201 0.000 1.166 190 W CB 0.444 29.849 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 1.607 177.577 175.900 0.117 0.000 1.156 191 Y CA 0.319 58.494 58.100 0.125 0.000 1.419 191 Y CB 0.780 39.290 38.460 0.083 0.000 1.250 191 Y HN 0.501 nan 8.280 nan 0.000 0.540 192 Q N 1.530 121.457 119.800 0.212 0.000 2.226 192 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 192 Q C 1.281 177.343 176.000 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 -3.459 111.157 114.554 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 0.349 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 0.437 63.577 63.200 -0.099 0.000 1.091 194 S HN 1.039 nan 8.310 nan 0.000 0.457 195 L N 2.870 124.088 121.223 -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 0.054 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 6.509 127.068 120.570 -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 -0.465 60.823 61.300 -0.021 0.000 1.091 196 I CB 1.631 39.613 38.000 -0.030 0.000 1.242 196 I HN 0.603 nan 8.210 nan 0.000 0.439 197 L N 7.469 128.692 121.223 -0.001 0.000 2.379 197 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 197 L C -1.900 174.973 176.870 0.006 0.000 1.084 197 L CA -1.619 53.228 54.840 0.012 0.000 0.802 197 L CB 1.278 43.341 42.059 0.007 0.000 1.175 197 L HN 0.350 nan 8.230 nan 0.000 0.448 198 P HA 0.243 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 -1.389 61.715 63.100 0.007 0.000 0.795 198 P CB -0.289 31.419 31.700 0.013 0.000 1.038 199 P HA -0.051 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 0.825 63.926 63.100 0.001 0.000 0.781 199 P CB -0.075 31.625 31.700 0.001 0.000 0.877 200 E N -2.825 117.376 120.200 0.001 0.000 3.496 200 E HA -0.162 4.188 4.350 -0.000 0.000 0.300 200 E C -0.165 176.437 176.600 0.003 0.000 0.877 200 E CA 1.247 57.648 56.400 0.002 0.000 1.050 200 E CB -2.324 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 0.223 62.324 62.100 0.000 0.000 0.995 201 T CB 2.668 71.538 68.868 0.004 0.000 1.051 201 T HN 0.065 nan 8.240 nan 0.000 0.470 202 T N 0.475 115.024 114.554 -0.008 0.000 2.802 202 T HA 0.671 5.021 4.350 -0.000 0.000 0.311 202 T C -0.233 174.454 174.700 -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 1.326 nan 8.240 nan 0.000 0.498 203 G N 1.763 110.547 108.800 -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 -0.847 174.008 174.900 -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 0.515 176.250 176.000 -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 -0.679 118.975 119.914 -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 -0.640 0.000 1.077 205 V CA -0.671 61.336 62.300 -0.487 0.000 0.977 205 V CB 1.245 32.930 31.823 -0.230 0.000 1.039 205 V HN 0.632 nan 8.190 nan 0.000 0.441 206 Y N 1.731 121.984 120.300 -0.079 0.000 2.524 206 Y HA 0.765 5.315 4.550 -0.000 0.000 0.344 206 Y C -0.083 175.795 175.900 -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 3.013 124.375 121.223 0.232 0.000 2.322 207 L HA 0.454 4.794 4.340 -0.000 0.000 0.279 207 L C -0.997 175.932 176.870 0.099 0.000 1.036 207 L CA -0.944 54.029 54.840 0.222 0.000 0.807 207 L CB 1.032 43.291 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 0.209 176.860 176.870 -0.364 0.000 1.054 208 L CA 0.232 54.949 54.840 -0.206 0.000 0.804 208 L CB 1.710 43.613 42.059 -0.260 0.000 1.200 208 L HN 0.733 nan 8.230 nan 0.000 0.436 209 S N 2.077 117.452 115.700 -0.542 0.000 2.521 209 S HA 0.820 5.290 4.470 -0.000 0.000 0.295 209 S C -0.822 173.332 174.600 -0.744 0.000 1.098 209 S CA -0.652 57.208 58.200 -0.567 0.000 0.999 209 S CB 1.087 64.038 63.200 -0.414 0.000 1.034 209 S HN 0.191 nan 8.310 nan 0.000 0.483 210 F N 1.456 121.182 119.950 -0.373 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 -0.212 0.000 1.056 210 F CA -1.380 56.477 58.000 -0.238 0.000 0.964 210 F CB 1.374 40.254 39.000 -0.200 0.000 1.258 210 F HN 0.660 nan 8.300 nan 0.000 0.484 211 I N 1.012 121.655 120.570 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 61.415 61.300 0.123 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 5.086 120.770 115.700 -0.027 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 -0.192 0.000 1.155 212 S CA -0.725 57.411 58.200 -0.106 0.000 0.827 212 S CB 1.385 64.533 63.200 -0.087 0.000 1.130 212 S HN 0.899 nan 8.310 nan 0.000 0.467 213 A N 0.418 123.051 122.820 -0.312 0.000 2.306 213 A HA 0.673 4.993 4.320 -0.000 0.000 0.314 213 A C 0.347 177.816 177.584 -0.193 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 -0.941 0.000 1.130 213 A HN 1.004 nan 8.150 nan 0.000 0.496 214 C N 2.092 121.360 119.300 -0.055 0.000 2.639 214 C HA 0.330 4.790 4.460 -0.000 0.000 0.360 214 C C -0.677 174.344 174.990 0.052 0.000 1.351 214 C CA -0.292 58.739 59.018 0.021 0.000 2.408 214 C CB 0.106 27.884 27.740 0.063 0.000 2.517 214 C HN 0.784 nan 8.230 nan 0.000 0.696 215 P HA -0.065 nan 4.420 nan 0.000 0.237 215 P C 0.848 178.181 177.300 0.054 0.000 1.178 215 P CA 1.126 64.249 63.100 0.039 0.000 0.766 215 P CB -0.115 31.595 31.700 0.016 0.000 0.876 216 D N -0.707 119.731 120.400 0.064 0.000 2.144 216 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 216 D C 0.296 176.606 176.300 0.016 0.000 0.978 216 D CA 0.255 54.273 54.000 0.029 0.000 0.833 216 D CB -0.317 40.527 40.800 0.073 0.000 0.961 216 D HN 0.039 nan 8.370 nan 0.000 0.470 217 F N 1.773 121.687 119.950 -0.060 0.000 2.602 217 F HA 0.007 4.534 4.527 -0.000 0.000 0.367 217 F C 0.718 176.491 175.800 -0.045 0.000 1.126 217 F CA 0.531 58.509 58.000 -0.036 0.000 1.321 217 F CB 0.470 39.480 39.000 0.016 0.000 1.094 217 F HN -0.205 nan 8.300 nan 0.000 0.594 218 K N 5.569 125.795 120.400 -0.289 0.000 2.464 218 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 218 K C -1.964 174.587 176.600 -0.081 0.000 0.933 218 K CA -1.122 55.099 56.287 -0.111 0.000 0.801 218 K CB 2.582 35.048 32.500 -0.056 0.000 1.271 218 K HN 0.308 nan 8.250 nan 0.000 0.430 219 L N 2.449 123.667 121.223 -0.008 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 -0.099 0.000 0.986 219 L CA -0.352 54.476 54.840 -0.020 0.000 0.820 219 L CB 1.856 43.793 42.059 -0.203 0.000 1.303 219 L HN 0.821 nan 8.230 nan 0.000 0.411 220 R N 2.942 123.465 120.500 0.038 0.000 2.734 220 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 220 R C -1.138 175.250 176.300 0.146 0.000 1.021 220 R CA -1.227 54.911 56.100 0.062 0.000 0.893 220 R CB 1.307 31.552 30.300 -0.092 0.000 1.244 220 R HN 0.427 nan 8.270 nan 0.000 0.464 221 L N 1.300 122.588 121.223 0.108 0.000 3.295 221 L HA -0.146 4.194 4.340 -0.000 0.000 0.686 221 L C -0.543 176.333 176.870 0.011 0.000 1.088 221 L CA 0.121 54.954 54.840 -0.012 0.000 1.255 221 L CB -0.148 41.755 42.059 -0.260 0.000 1.713 221 L HN 0.878 nan 8.230 nan 0.000 0.868 222 M N 4.388 123.976 119.600 -0.020 0.000 2.252 222 M HA 0.293 4.773 4.480 -0.000 0.000 0.333 222 M C 0.295 176.480 176.300 -0.191 0.000 1.111 222 M CA 0.954 56.043 55.300 -0.353 0.000 1.140 222 M CB 0.455 32.845 32.600 -0.349 0.000 1.538 222 M HN 0.497 nan 8.290 nan 0.000 0.448 223 K N 1.953 122.237 120.400 -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 -0.048 0.000 1.039 223 K CA -0.985 55.247 56.287 -0.092 0.000 0.873 223 K CB 0.539 32.998 32.500 -0.068 0.000 1.545 223 K HN 0.401 nan 8.250 nan 0.000 0.402 224 D N 0.483 120.859 120.400 -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 -0.124 0.000 1.089 224 D CA 0.041 54.020 54.000 -0.035 0.000 0.910 224 D CB 1.812 42.598 40.800 -0.023 0.000 1.199 224 D HN 0.501 nan 8.370 nan 0.000 0.426 225 T N 1.101 115.524 114.554 -0.219 0.000 2.882 225 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 225 T C 1.012 175.613 174.700 -0.165 0.000 0.992 225 T CA -0.216 61.690 62.100 -0.324 0.000 1.076 225 T CB 0.968 69.453 68.868 -0.638 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 -0.129 0.000 2.472 226 Q HA 0.004 4.344 4.340 -0.000 0.000 0.208 226 Q C 1.922 177.878 176.000 -0.073 0.000 0.958 226 Q CA 0.972 56.728 55.803 -0.079 0.000 0.932 226 Q CB 0.123 28.826 28.738 -0.058 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 0.456 175.130 174.700 -0.042 0.000 1.123 227 T CA 0.123 62.182 62.100 -0.067 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 -1.086 175.025 176.117 -0.010 0.000 1.399 228 I CA -0.390 60.903 61.300 -0.012 0.000 1.048 228 I CB 2.242 40.248 38.000 0.009 0.000 1.345 228 I HN 0.429 nan 8.210 nan 0.000 0.425 229 S N 6.248 121.945 115.700 -0.005 0.000 2.752 229 S HA 0.802 5.272 4.470 -0.000 0.000 0.284 229 S C -1.408 173.191 174.600 -0.001 0.000 1.189 229 S CA -0.564 57.633 58.200 -0.005 0.000 0.835 229 S CB 2.733 65.927 63.200 -0.010 0.000 1.192 229 S HN 0.778 nan 8.310 nan 0.000 0.506 230 Q N -0.916 118.883 119.800 -0.002 0.000 2.647 230 Q HA 0.499 4.839 4.340 -0.000 0.000 0.283 230 Q C -0.616 175.384 176.000 -0.001 0.000 0.943 230 Q CA -0.247 55.556 55.803 0.000 0.000 0.813 230 Q CB 0.947 29.686 28.738 0.003 0.000 1.477 230 Q HN 0.989 nan 8.270 nan 0.000 0.393 231 T N -1.869 112.684 114.554 -0.001 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 0.867 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 -0.036 176.059 176.094 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 32.930 31.823 0.001 0.000 1.045 232 V HN 0.469 nan 8.190 nan 0.000 0.432 233 A N 2.761 125.583 122.820 0.003 0.000 2.498 233 A HA 0.599 4.918 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 -0.273 51.766 52.037 0.004 0.000 0.766 233 A CB -0.264 18.738 19.000 0.004 0.000 1.003 233 A HN 0.963 nan 8.150 nan 0.000 0.497 234 L N 1.262 122.487 121.223 0.003 0.000 2.472 234 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 234 L C 1.175 178.046 176.870 0.002 0.000 1.209 234 L CA 0.011 54.853 54.840 0.003 0.000 0.817 234 L CB 0.754 42.815 42.059 0.003 0.000 1.106 234 L HN 0.977 nan 8.230 nan 0.000 0.479 235 T N -2.796 111.759 114.554 0.001 0.000 2.804 235 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 235 T C -0.433 174.267 174.700 0.000 0.000 1.099 235 T CA -0.918 61.182 62.100 0.001 0.000 1.011 235 T CB 1.895 70.763 68.868 0.000 0.000 1.291 235 T HN 0.564 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