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 2h88_1_O DATA FIRST_RESID 8 DATA SEQUENCE TSRIKKFSIY RWDPDKPGDK PRMQTYEVDL NKCGPMVLDA LIKIKNELDS DATA SEQUENCE TLTFRRSCRE GICGSCAMNI AGGNTLACTK KIDPDLSKTT KIYPLPHMYV DATA SEQUENCE VKDLVPDLSN FYAQYKSIEP YLKKKDESKQ GKEQYLQSIE DRQKLDGLYE DATA SEQUENCE CILCACCSTS CPSYWWNGDK YLGPAVLMQA YRWMIDSRDD YTEERLAQLQ DATA SEQUENCE DPFSLYRCHT IMNCTRTCPK GLNPGKAIAE IKKMMATYK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.705 174.700 0.009 0.000 1.109 8 T CA 0.000 62.105 62.100 0.007 0.000 1.349 8 T CB 0.000 68.872 68.868 0.006 0.000 0.612 9 S N 4.104 119.811 115.700 0.011 0.000 2.596 9 S HA 0.564 5.034 4.470 0.000 0.000 0.260 9 S C -0.059 174.548 174.600 0.013 0.000 1.336 9 S CA -0.463 57.745 58.200 0.014 0.000 0.993 9 S CB 0.451 63.661 63.200 0.017 0.000 0.923 9 S HN 0.771 nan 8.310 nan 0.000 0.567 10 R N 0.969 121.479 120.500 0.017 0.000 2.487 10 R HA 0.351 4.691 4.340 0.000 0.000 0.288 10 R C -1.091 175.221 176.300 0.019 0.000 1.394 10 R CA -0.483 55.625 56.100 0.013 0.000 1.155 10 R CB 0.762 31.070 30.300 0.013 0.000 1.156 10 R HN 0.565 nan 8.270 nan 0.000 0.553 11 I N 3.061 123.640 120.570 0.015 0.000 2.379 11 I HA 0.124 4.294 4.170 0.000 0.000 0.290 11 I C 0.399 176.515 176.117 -0.002 0.000 1.063 11 I CA -0.263 61.050 61.300 0.021 0.000 1.351 11 I CB 0.514 38.526 38.000 0.020 0.000 1.410 11 I HN 0.244 nan 8.210 nan 0.000 0.505 12 K N 7.093 127.495 120.400 0.003 0.000 2.182 12 K HA 0.452 4.772 4.320 0.000 0.000 0.262 12 K C -0.720 175.801 176.600 -0.132 0.000 0.957 12 K CA -0.559 55.668 56.287 -0.099 0.000 0.842 12 K CB 1.367 33.797 32.500 -0.117 0.000 1.099 12 K HN 0.383 nan 8.250 nan 0.000 0.438 13 K N 3.175 123.429 120.400 -0.242 0.000 2.138 13 K HA 0.423 4.743 4.320 0.000 0.000 0.263 13 K C -1.005 175.361 176.600 -0.391 0.000 0.965 13 K CA -0.605 55.584 56.287 -0.164 0.000 0.868 13 K CB 0.963 33.408 32.500 -0.091 0.000 1.083 13 K HN 0.378 nan 8.250 nan 0.000 0.443 14 F N 0.279 120.265 119.950 0.061 0.000 2.529 14 F HA 0.239 4.767 4.527 0.001 0.000 0.320 14 F C 0.293 176.138 175.800 0.075 0.000 1.118 14 F CA -0.757 57.280 58.000 0.061 0.000 0.915 14 F CB 2.269 41.311 39.000 0.071 0.000 1.161 14 F HN 0.301 nan 8.300 nan 0.000 0.445 15 S N 4.839 120.636 115.700 0.161 0.000 2.474 15 S HA 0.777 5.248 4.470 0.000 0.000 0.321 15 S C -0.888 173.740 174.600 0.047 0.000 1.080 15 S CA -0.384 57.857 58.200 0.069 0.000 1.106 15 S CB 0.074 63.272 63.200 -0.003 0.000 0.984 15 S HN 0.504 nan 8.310 nan 0.000 0.464 16 I N 4.679 125.303 120.570 0.089 0.000 2.509 16 I HA 0.323 4.493 4.170 0.000 0.000 0.293 16 I C -0.635 175.521 176.117 0.064 0.000 1.020 16 I CA -1.127 60.218 61.300 0.075 0.000 1.088 16 I CB 1.582 39.708 38.000 0.210 0.000 1.267 16 I HN 0.660 nan 8.210 nan 0.000 0.430 17 Y N 6.669 126.890 120.300 -0.133 0.000 2.632 17 Y HA 0.152 4.702 4.550 -0.000 0.000 0.329 17 Y C -0.172 175.780 175.900 0.085 0.000 1.174 17 Y CA 0.254 58.331 58.100 -0.039 0.000 1.469 17 Y CB 0.270 38.729 38.460 -0.002 0.000 1.242 17 Y HN 0.427 nan 8.280 nan 0.000 0.540 18 R N 5.735 126.114 120.500 -0.203 0.000 2.561 18 R HA 0.307 4.647 4.340 0.000 0.000 0.297 18 R C -2.058 174.177 176.300 -0.108 0.000 0.969 18 R CA -0.951 55.116 56.100 -0.056 0.000 0.879 18 R CB 1.535 31.827 30.300 -0.013 0.000 1.178 18 R HN 0.903 nan 8.270 nan 0.000 0.445 19 W N 2.467 123.700 121.300 -0.111 0.000 3.615 19 W HA 0.236 4.896 4.660 0.000 0.000 0.319 19 W C -1.596 174.933 176.519 0.016 0.000 1.172 19 W CA -0.530 56.774 57.345 -0.069 0.000 1.240 19 W CB 1.484 30.931 29.460 -0.022 0.000 1.313 19 W HN 0.425 nan 8.180 nan 0.000 0.487 20 D N 7.546 127.403 120.400 -0.905 0.000 2.440 20 D HA 0.384 5.024 4.640 0.000 0.000 0.239 20 D C -1.251 174.301 176.300 -1.247 0.000 1.084 20 D CA -2.372 51.165 54.000 -0.772 0.000 0.843 20 D CB 2.715 43.270 40.800 -0.409 0.000 1.097 20 D HN 0.158 nan 8.370 nan 0.000 0.531 21 P HA -0.074 nan 4.420 nan 0.000 0.222 21 P C 0.346 177.418 177.300 -0.380 0.000 1.147 21 P CA 0.637 63.239 63.100 -0.830 0.000 0.790 21 P CB 0.589 32.134 31.700 -0.258 0.000 0.780 22 D N 0.151 120.364 120.400 -0.311 0.000 2.363 22 D HA 0.010 4.651 4.640 0.000 0.000 0.220 22 D C 0.601 176.801 176.300 -0.168 0.000 0.994 22 D CA 0.781 54.674 54.000 -0.178 0.000 0.890 22 D CB 0.141 40.864 40.800 -0.128 0.000 0.906 22 D HN 0.342 nan 8.370 nan 0.000 0.530 23 K N 0.808 121.059 120.400 -0.248 0.000 3.253 23 K HA 0.140 4.460 4.320 0.000 0.000 0.174 23 K C -1.912 174.575 176.600 -0.188 0.000 1.071 23 K CA -1.010 55.173 56.287 -0.173 0.000 0.836 23 K CB 2.113 34.515 32.500 -0.163 0.000 0.922 23 K HN -0.117 nan 8.250 nan 0.000 0.565 24 P HA -0.248 nan 4.420 nan 0.000 0.218 24 P C 1.292 178.753 177.300 0.270 0.000 1.152 24 P CA 1.700 64.874 63.100 0.123 0.000 0.857 24 P CB 0.239 32.045 31.700 0.177 0.000 0.787 25 G N -0.595 108.285 108.800 0.133 0.000 2.534 25 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 25 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 25 G C 0.306 175.280 174.900 0.125 0.000 1.128 25 G CA 0.117 45.292 45.100 0.125 0.000 0.784 25 G HN 0.231 nan 8.290 nan 0.000 0.542 26 D N 1.636 122.095 120.400 0.099 0.000 2.339 26 D HA 0.214 4.854 4.640 0.000 0.000 0.256 26 D C 0.483 176.903 176.300 0.200 0.000 1.214 26 D CA 0.099 54.149 54.000 0.084 0.000 0.877 26 D CB 0.978 41.782 40.800 0.006 0.000 1.111 26 D HN -0.017 nan 8.370 nan 0.000 0.478 27 K N 2.746 123.241 120.400 0.159 0.000 2.380 27 K HA 0.172 4.492 4.320 0.000 0.000 0.267 27 K C -2.171 174.533 176.600 0.172 0.000 0.990 27 K CA -1.353 55.035 56.287 0.167 0.000 0.946 27 K CB -0.322 32.222 32.500 0.074 0.000 0.937 27 K HN 0.161 nan 8.250 nan 0.000 0.491 28 P HA -0.002 nan 4.420 nan 0.000 0.265 28 P C -0.159 177.072 177.300 -0.115 0.000 1.187 28 P CA 0.418 63.475 63.100 -0.071 0.000 0.766 28 P CB 0.489 32.066 31.700 -0.204 0.000 0.820 29 R N 1.763 122.148 120.500 -0.191 0.000 2.831 29 R HA 0.743 5.083 4.340 0.000 0.000 0.266 29 R C -1.162 175.063 176.300 -0.125 0.000 1.051 29 R CA -0.972 55.066 56.100 -0.103 0.000 0.943 29 R CB 0.968 31.235 30.300 -0.056 0.000 1.228 29 R HN 0.133 nan 8.270 nan 0.000 0.467 30 M N 1.411 120.976 119.600 -0.060 0.000 2.364 30 M HA 0.366 4.846 4.480 0.000 0.000 0.334 30 M C -0.716 175.542 176.300 -0.070 0.000 1.107 30 M CA -0.488 54.778 55.300 -0.057 0.000 0.988 30 M CB 1.495 34.072 32.600 -0.038 0.000 1.673 30 M HN 0.699 nan 8.290 nan 0.000 0.441 31 Q N 0.934 120.687 119.800 -0.078 0.000 2.337 31 Q HA 0.553 4.893 4.340 0.000 0.000 0.266 31 Q C -1.228 174.606 176.000 -0.276 0.000 1.023 31 Q CA -0.350 55.334 55.803 -0.198 0.000 0.829 31 Q CB 1.891 30.480 28.738 -0.247 0.000 1.306 31 Q HN 0.713 nan 8.270 nan 0.000 0.449 32 T N 3.464 117.819 114.554 -0.332 0.000 2.829 32 T HA 0.466 4.817 4.350 0.000 0.000 0.282 32 T C -1.309 173.159 174.700 -0.386 0.000 0.990 32 T CA -0.110 61.855 62.100 -0.226 0.000 1.028 32 T CB 0.274 69.078 68.868 -0.107 0.000 0.951 32 T HN 0.364 nan 8.240 nan 0.000 0.460 33 Y N 0.798 121.148 120.300 0.084 0.000 2.462 33 Y HA 0.426 4.977 4.550 0.000 0.000 0.346 33 Y C 0.536 176.514 175.900 0.129 0.000 0.976 33 Y CA -1.143 57.014 58.100 0.096 0.000 1.044 33 Y CB 1.653 40.172 38.460 0.098 0.000 1.230 33 Y HN 0.542 nan 8.280 nan 0.000 0.455 34 E N 2.361 122.708 120.200 0.246 0.000 2.133 34 E HA 0.570 4.920 4.350 0.000 0.000 0.274 34 E C -1.352 175.357 176.600 0.182 0.000 0.930 34 E CA -0.708 55.795 56.400 0.172 0.000 0.770 34 E CB 2.178 31.933 29.700 0.093 0.000 1.104 34 E HN 0.277 nan 8.360 nan 0.000 0.403 35 V N 2.664 122.700 119.914 0.202 0.000 2.588 35 V HA 0.104 4.224 4.120 0.000 0.000 0.304 35 V C -0.434 175.736 176.094 0.126 0.000 1.042 35 V CA -0.944 61.460 62.300 0.173 0.000 0.877 35 V CB 2.017 33.990 31.823 0.250 0.000 0.996 35 V HN 0.627 nan 8.190 nan 0.000 0.425 36 D N 3.802 124.251 120.400 0.082 0.000 2.352 36 D HA 0.216 4.856 4.640 0.000 0.000 0.245 36 D C 1.060 177.396 176.300 0.060 0.000 1.224 36 D CA 0.006 54.041 54.000 0.059 0.000 0.879 36 D CB 1.090 41.915 40.800 0.041 0.000 1.057 36 D HN 0.466 nan 8.370 nan 0.000 0.491 37 L N 3.246 124.507 121.223 0.063 0.000 2.353 37 L HA -0.122 4.218 4.340 0.000 0.000 0.220 37 L C 1.552 178.445 176.870 0.038 0.000 1.133 37 L CA 0.437 55.313 54.840 0.060 0.000 0.798 37 L CB -0.298 41.795 42.059 0.057 0.000 0.922 37 L HN 0.370 nan 8.230 nan 0.000 0.445 38 N N 0.554 119.272 118.700 0.030 0.000 2.494 38 N HA -0.068 4.672 4.740 0.000 0.000 0.182 38 N C 0.781 176.302 175.510 0.019 0.000 1.076 38 N CA 0.934 53.997 53.050 0.021 0.000 0.908 38 N CB 0.157 38.655 38.487 0.018 0.000 0.967 38 N HN 0.383 nan 8.380 nan 0.000 0.449 39 K N -0.384 120.029 120.400 0.022 0.000 2.758 39 K HA 0.239 4.559 4.320 0.000 0.000 0.208 39 K C -0.832 175.777 176.600 0.015 0.000 1.091 39 K CA -0.171 56.126 56.287 0.017 0.000 1.059 39 K CB 0.768 33.279 32.500 0.017 0.000 0.801 39 K HN -0.036 nan 8.250 nan 0.000 0.470 40 C N -0.468 118.842 119.300 0.017 0.000 2.888 40 C HA 0.653 5.113 4.460 0.000 0.000 0.308 40 C C 0.773 175.768 174.990 0.008 0.000 1.213 40 C CA -0.535 58.489 59.018 0.010 0.000 1.461 40 C CB 0.801 28.553 27.740 0.019 0.000 1.934 40 C HN 0.685 nan 8.230 nan 0.000 0.474 41 G N 3.634 112.432 108.800 -0.003 0.000 2.716 41 G HA2 0.367 4.327 3.960 0.000 0.000 0.251 41 G HA3 0.367 4.327 3.960 0.000 0.000 0.251 41 G C -1.226 173.677 174.900 0.004 0.000 1.224 41 G CA -0.182 44.917 45.100 -0.002 0.000 0.891 41 G HN 0.702 nan 8.290 nan 0.000 0.561 42 P HA 0.037 nan 4.420 nan 0.000 0.231 42 P C 0.384 177.693 177.300 0.015 0.000 1.168 42 P CA 0.772 63.881 63.100 0.015 0.000 0.779 42 P CB 0.319 32.026 31.700 0.012 0.000 0.844 43 M N -0.749 118.849 119.600 -0.004 0.000 2.444 43 M HA 0.131 4.611 4.480 0.000 0.000 0.319 43 M C 1.669 177.942 176.300 -0.045 0.000 1.183 43 M CA -0.863 54.428 55.300 -0.015 0.000 1.032 43 M CB 1.233 33.818 32.600 -0.025 0.000 1.569 43 M HN -0.342 nan 8.290 nan 0.000 0.468 44 V N 1.736 121.621 119.914 -0.048 0.000 2.392 44 V HA -0.253 3.867 4.120 0.000 0.000 0.249 44 V C 2.153 178.104 176.094 -0.239 0.000 1.059 44 V CA 1.511 63.739 62.300 -0.121 0.000 1.051 44 V CB -0.759 31.026 31.823 -0.064 0.000 0.658 44 V HN 0.779 nan 8.190 nan 0.000 0.455 45 L N 0.485 121.596 121.223 -0.185 0.000 2.079 45 L HA -0.188 4.152 4.340 0.000 0.000 0.210 45 L C 2.114 178.865 176.870 -0.199 0.000 1.081 45 L CA 2.003 56.708 54.840 -0.226 0.000 0.752 45 L CB -0.942 41.047 42.059 -0.117 0.000 0.896 45 L HN 0.345 nan 8.230 nan 0.000 0.433 46 D N 0.013 120.332 120.400 -0.135 0.000 2.123 46 D HA -0.203 4.438 4.640 0.000 0.000 0.196 46 D C 2.158 178.362 176.300 -0.160 0.000 0.992 46 D CA 1.618 55.556 54.000 -0.103 0.000 0.833 46 D CB -0.171 40.593 40.800 -0.060 0.000 0.954 46 D HN 0.528 nan 8.370 nan 0.000 0.455 47 A N 0.856 123.526 122.820 -0.249 0.000 1.933 47 A HA -0.105 4.215 4.320 0.000 0.000 0.218 47 A C 2.450 179.762 177.584 -0.454 0.000 1.175 47 A CA 0.805 52.612 52.037 -0.383 0.000 0.628 47 A CB -0.718 17.855 19.000 -0.712 0.000 0.814 47 A HN 0.175 nan 8.150 nan 0.000 0.444 48 L N -0.718 120.194 121.223 -0.519 0.000 2.046 48 L HA -0.164 4.176 4.340 0.000 0.000 0.208 48 L C 2.480 179.184 176.870 -0.276 0.000 1.077 48 L CA 1.275 55.752 54.840 -0.604 0.000 0.747 48 L CB -0.506 40.887 42.059 -1.110 0.000 0.896 48 L HN 0.361 nan 8.230 nan 0.000 0.432 49 I N -0.187 120.311 120.570 -0.119 0.000 2.252 49 I HA -0.301 3.869 4.170 0.000 0.000 0.245 49 I C 2.709 178.826 176.117 0.001 0.000 1.102 49 I CA 1.264 62.619 61.300 0.093 0.000 1.385 49 I CB -0.237 37.807 38.000 0.073 0.000 1.064 49 I HN 0.241 nan 8.210 nan 0.000 0.414 50 K N 1.496 121.854 120.400 -0.070 0.000 2.026 50 K HA -0.174 4.146 4.320 0.000 0.000 0.208 50 K C 2.133 178.686 176.600 -0.079 0.000 1.048 50 K CA 1.498 57.748 56.287 -0.062 0.000 0.929 50 K CB -0.072 32.387 32.500 -0.068 0.000 0.713 50 K HN 0.220 nan 8.250 nan 0.000 0.439 51 I N 1.195 121.670 120.570 -0.157 0.000 2.163 51 I HA -0.312 3.858 4.170 0.000 0.000 0.243 51 I C 2.624 178.661 176.117 -0.134 0.000 1.085 51 I CA 1.412 62.585 61.300 -0.212 0.000 1.347 51 I CB -0.289 37.419 38.000 -0.486 0.000 1.044 51 I HN 0.237 nan 8.210 nan 0.000 0.408 52 K N 0.796 121.160 120.400 -0.061 0.000 2.147 52 K HA -0.178 4.142 4.320 0.000 0.000 0.205 52 K C 1.764 178.359 176.600 -0.008 0.000 1.049 52 K CA 1.457 57.743 56.287 -0.000 0.000 0.936 52 K CB 0.017 32.574 32.500 0.095 0.000 0.722 52 K HN 0.275 nan 8.250 nan 0.000 0.446 53 N N 0.664 119.361 118.700 -0.005 0.000 2.376 53 N HA -0.070 4.671 4.740 0.000 0.000 0.177 53 N C 0.735 176.242 175.510 -0.004 0.000 1.024 53 N CA 1.013 54.060 53.050 -0.005 0.000 0.893 53 N CB 0.336 38.822 38.487 -0.003 0.000 0.980 53 N HN 0.372 nan 8.380 nan 0.000 0.439 54 E N -0.908 119.288 120.200 -0.006 0.000 2.421 54 E HA 0.254 4.604 4.350 0.000 0.000 0.209 54 E C 1.293 177.905 176.600 0.020 0.000 0.871 54 E CA 0.063 56.467 56.400 0.006 0.000 1.064 54 E CB 0.732 30.436 29.700 0.006 0.000 1.075 54 E HN 0.131 nan 8.360 nan 0.000 0.513 55 L N -0.086 121.150 121.223 0.021 0.000 2.547 55 L HA 0.280 4.620 4.340 0.000 0.000 0.218 55 L C 0.167 177.090 176.870 0.089 0.000 1.048 55 L CA 0.173 55.054 54.840 0.068 0.000 0.859 55 L CB 0.797 42.927 42.059 0.118 0.000 1.128 55 L HN -0.056 nan 8.230 nan 0.000 0.483 56 D N -0.442 119.986 120.400 0.047 0.000 2.318 56 D HA 0.069 4.709 4.640 0.000 0.000 0.233 56 D C 0.515 176.829 176.300 0.023 0.000 1.348 56 D CA -0.022 54.023 54.000 0.074 0.000 0.983 56 D CB 1.155 42.074 40.800 0.198 0.000 1.416 56 D HN 0.009 nan 8.370 nan 0.000 0.558 57 S N 0.985 116.693 115.700 0.014 0.000 2.607 57 S HA -0.086 4.384 4.470 0.000 0.000 0.224 57 S C 1.555 176.147 174.600 -0.013 0.000 0.969 57 S CA 0.945 59.141 58.200 -0.008 0.000 0.927 57 S CB -0.404 62.787 63.200 -0.015 0.000 0.772 57 S HN 0.477 nan 8.310 nan 0.000 0.533 58 T N -0.704 113.855 114.554 0.009 0.000 3.081 58 T HA 0.250 4.600 4.350 0.000 0.000 0.255 58 T C 0.501 175.213 174.700 0.020 0.000 1.113 58 T CA -0.424 61.677 62.100 0.003 0.000 1.082 58 T CB -0.554 68.319 68.868 0.009 0.000 0.939 58 T HN 0.307 nan 8.240 nan 0.000 0.506 59 L N 3.524 124.775 121.223 0.047 0.000 2.534 59 L HA 0.337 4.677 4.340 0.000 0.000 0.271 59 L C -0.550 176.371 176.870 0.085 0.000 1.178 59 L CA 0.727 55.628 54.840 0.100 0.000 0.907 59 L CB -0.032 42.071 42.059 0.072 0.000 1.164 59 L HN 0.133 nan 8.230 nan 0.000 0.482 60 T N 7.051 121.672 114.554 0.111 0.000 2.807 60 T HA 0.740 5.090 4.350 0.000 0.000 0.279 60 T C -0.827 173.952 174.700 0.130 0.000 0.993 60 T CA -0.089 62.001 62.100 -0.016 0.000 0.970 60 T CB 0.641 69.505 68.868 -0.006 0.000 0.950 60 T HN 0.447 nan 8.240 nan 0.000 0.441 61 F N -0.581 119.373 119.950 0.007 0.000 2.693 61 F HA 0.674 5.202 4.527 0.001 0.000 0.309 61 F C -0.710 175.094 175.800 0.006 0.000 1.129 61 F CA -1.653 56.352 58.000 0.009 0.000 0.948 61 F CB 1.177 40.170 39.000 -0.011 0.000 1.315 61 F HN 0.217 nan 8.300 nan 0.000 0.447 62 R N 1.864 122.478 120.500 0.189 0.000 2.457 62 R HA 0.773 5.113 4.340 0.000 0.000 0.284 62 R C -0.582 175.829 176.300 0.186 0.000 1.024 62 R CA -0.963 55.200 56.100 0.105 0.000 1.025 62 R CB 1.346 31.699 30.300 0.089 0.000 1.063 62 R HN 0.855 nan 8.270 nan 0.000 0.493 63 R N 0.098 120.665 120.500 0.112 0.000 2.687 63 R HA 0.272 4.612 4.340 0.000 0.000 0.265 63 R C -1.293 175.045 176.300 0.063 0.000 1.048 63 R CA -0.629 55.546 56.100 0.124 0.000 0.884 63 R CB 1.187 31.619 30.300 0.219 0.000 1.258 63 R HN 0.669 nan 8.270 nan 0.000 0.469 64 S N -0.011 115.720 115.700 0.051 0.000 4.736 64 S HA 0.001 4.471 4.470 0.000 0.000 0.170 64 S C 1.369 175.986 174.600 0.028 0.000 1.074 64 S CA 0.589 58.808 58.200 0.032 0.000 1.250 64 S CB -0.727 62.488 63.200 0.025 0.000 1.772 64 S HN 0.868 nan 8.310 nan 0.000 0.633 65 C N 4.390 123.705 119.300 0.025 0.000 2.456 65 C HA 0.365 4.825 4.460 0.000 0.000 0.279 65 C C 1.712 176.712 174.990 0.017 0.000 1.427 65 C CA 1.079 60.109 59.018 0.019 0.000 1.778 65 C CB -1.660 26.089 27.740 0.016 0.000 1.842 65 C HN 0.931 nan 8.230 nan 0.000 0.531 66 R N 2.010 122.522 120.500 0.020 0.000 3.952 66 R HA -0.294 4.046 4.340 0.000 0.000 0.310 66 R C 0.132 176.435 176.300 0.005 0.000 1.248 66 R CA 2.296 58.404 56.100 0.013 0.000 0.912 66 R CB -3.257 27.052 30.300 0.013 0.000 1.290 66 R HN 0.849 nan 8.270 nan 0.000 0.549 67 E N -1.900 118.303 120.200 0.006 0.000 2.693 67 E HA 0.355 4.705 4.350 0.000 0.000 0.214 67 E C 0.939 177.538 176.600 -0.001 0.000 0.990 67 E CA -0.389 56.012 56.400 0.002 0.000 1.047 67 E CB 0.529 30.231 29.700 0.004 0.000 1.039 67 E HN 0.515 nan 8.360 nan 0.000 0.475 68 G N 1.538 110.337 108.800 -0.001 0.000 2.160 68 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 68 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 68 G C 0.541 175.437 174.900 -0.007 0.000 1.008 68 G CA 0.612 45.709 45.100 -0.006 0.000 0.724 68 G HN 0.409 nan 8.290 nan 0.000 0.514 69 I N -0.100 120.470 120.570 -0.001 0.000 4.032 69 I HA 0.188 4.358 4.170 0.000 0.000 0.313 69 I C 2.537 178.658 176.117 0.006 0.000 1.272 69 I CA 1.250 62.550 61.300 -0.000 0.000 1.307 69 I CB -0.013 37.989 38.000 0.004 0.000 1.155 69 I HN 0.637 nan 8.210 nan 0.000 0.431 70 C N 0.187 119.495 119.300 0.012 0.000 2.485 70 C HA 0.541 5.001 4.460 0.000 0.000 0.277 70 C C 2.086 177.090 174.990 0.024 0.000 1.376 70 C CA 0.308 59.338 59.018 0.020 0.000 1.759 70 C CB -0.809 26.946 27.740 0.024 0.000 1.970 70 C HN 0.735 nan 8.230 nan 0.000 0.509 71 G N 0.625 109.435 108.800 0.017 0.000 2.176 71 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 71 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 71 G C 0.979 175.892 174.900 0.023 0.000 0.979 71 G CA 0.721 45.830 45.100 0.014 0.000 0.641 71 G HN 0.590 nan 8.290 nan 0.000 0.530 72 S N -0.399 115.322 115.700 0.036 0.000 2.368 72 S HA -0.124 4.346 4.470 0.000 0.000 0.224 72 S C 2.387 177.017 174.600 0.050 0.000 1.029 72 S CA 1.667 59.897 58.200 0.051 0.000 0.988 72 S CB -0.396 62.839 63.200 0.058 0.000 0.838 72 S HN 1.536 nan 8.310 nan 0.000 0.462 73 C N 2.367 121.693 119.300 0.044 0.000 2.454 73 C HA 0.757 5.217 4.460 0.000 0.000 0.321 73 C C 1.013 176.010 174.990 0.011 0.000 1.299 73 C CA -1.660 57.386 59.018 0.048 0.000 1.683 73 C CB -2.337 25.426 27.740 0.039 0.000 1.772 73 C HN 0.389 nan 8.230 nan 0.000 0.596 74 A N 2.131 124.948 122.820 -0.006 0.000 2.520 74 A HA 0.593 4.913 4.320 0.000 0.000 0.245 74 A C 0.056 177.627 177.584 -0.022 0.000 1.072 74 A CA 0.764 52.783 52.037 -0.030 0.000 0.761 74 A CB -0.066 18.894 19.000 -0.068 0.000 1.004 74 A HN 1.046 nan 8.150 nan 0.000 0.499 75 M N 1.201 120.791 119.600 -0.018 0.000 3.084 75 M HA 0.414 4.894 4.480 0.000 0.000 0.273 75 M C -1.161 175.146 176.300 0.012 0.000 1.242 75 M CA -0.869 54.429 55.300 -0.004 0.000 0.819 75 M CB 1.553 34.153 32.600 -0.000 0.000 1.625 75 M HN 0.499 nan 8.290 nan 0.000 0.493 76 N N 1.346 120.070 118.700 0.041 0.000 2.457 76 N HA 0.561 5.301 4.740 0.000 0.000 0.250 76 N C -2.008 173.564 175.510 0.103 0.000 0.982 76 N CA -0.200 52.892 53.050 0.070 0.000 0.941 76 N CB 0.826 39.361 38.487 0.080 0.000 1.120 76 N HN 0.656 nan 8.380 nan 0.000 0.505 77 I N 2.542 123.158 120.570 0.078 0.000 2.406 77 I HA 0.274 4.444 4.170 0.000 0.000 0.290 77 I C 0.791 176.960 176.117 0.087 0.000 0.999 77 I CA -0.652 60.698 61.300 0.084 0.000 1.124 77 I CB 1.741 39.774 38.000 0.056 0.000 1.289 77 I HN 0.638 nan 8.210 nan 0.000 0.441 78 A N 4.788 127.670 122.820 0.103 0.000 2.745 78 A HA -0.103 4.217 4.320 0.000 0.000 0.296 78 A C 1.468 179.101 177.584 0.082 0.000 1.500 78 A CA 1.029 53.118 52.037 0.085 0.000 0.766 78 A CB -1.887 17.147 19.000 0.057 0.000 1.030 78 A HN 1.847 nan 8.150 nan 0.000 0.489 79 G N -3.038 105.825 108.800 0.106 0.000 2.234 79 G HA2 0.158 4.119 3.960 0.000 0.000 0.260 79 G HA3 0.158 4.119 3.960 0.000 0.000 0.260 79 G C 1.399 176.339 174.900 0.067 0.000 0.987 79 G CA 1.043 46.192 45.100 0.081 0.000 0.625 79 G HN 2.666 nan 8.290 nan 0.000 0.532 80 G N -0.357 108.479 108.800 0.060 0.000 2.448 80 G HA2 0.558 4.519 3.960 0.000 0.000 0.324 80 G HA3 0.558 4.519 3.960 0.000 0.000 0.324 80 G C -0.553 174.370 174.900 0.039 0.000 1.203 80 G CA -0.601 44.526 45.100 0.046 0.000 0.954 80 G HN 0.212 nan 8.290 nan 0.000 0.480 81 N N 0.524 119.242 118.700 0.029 0.000 2.497 81 N HA 0.542 5.282 4.740 0.000 0.000 0.271 81 N C 0.189 175.697 175.510 -0.002 0.000 1.142 81 N CA 0.196 53.253 53.050 0.012 0.000 0.965 81 N CB 1.673 40.161 38.487 0.002 0.000 1.077 81 N HN 0.553 nan 8.380 nan 0.000 0.462 82 T N 0.311 114.861 114.554 -0.008 0.000 2.677 82 T HA 0.420 4.770 4.350 0.000 0.000 0.305 82 T C -1.561 173.128 174.700 -0.018 0.000 1.569 82 T CA -0.682 61.410 62.100 -0.013 0.000 0.984 82 T CB 0.250 69.116 68.868 -0.003 0.000 1.629 82 T HN 0.219 nan 8.240 nan 0.000 0.494 83 L N 2.508 123.719 121.223 -0.019 0.000 2.276 83 L HA 0.549 4.889 4.340 0.000 0.000 0.286 83 L C 1.784 178.639 176.870 -0.025 0.000 1.061 83 L CA -0.575 54.253 54.840 -0.020 0.000 0.807 83 L CB 1.297 43.346 42.059 -0.018 0.000 1.177 83 L HN 0.934 nan 8.230 nan 0.000 0.429 84 A N 2.461 125.258 122.820 -0.038 0.000 1.978 84 A HA -0.201 4.119 4.320 0.000 0.000 0.220 84 A C 2.124 179.674 177.584 -0.057 0.000 1.170 84 A CA 1.894 53.892 52.037 -0.065 0.000 0.636 84 A CB -0.817 18.102 19.000 -0.134 0.000 0.810 84 A HN 1.000 nan 8.150 nan 0.000 0.448 85 C N -1.931 117.346 119.300 -0.038 0.000 2.472 85 C HA 0.143 4.604 4.460 0.000 0.000 0.278 85 C C 2.042 177.020 174.990 -0.019 0.000 1.447 85 C CA 1.123 60.124 59.018 -0.027 0.000 1.773 85 C CB -1.686 26.048 27.740 -0.011 0.000 1.793 85 C HN 0.678 nan 8.230 nan 0.000 0.544 86 T N -3.949 110.595 114.554 -0.017 0.000 3.043 86 T HA 0.221 4.572 4.350 0.000 0.000 0.272 86 T C 0.012 174.708 174.700 -0.007 0.000 0.990 86 T CA -0.096 61.997 62.100 -0.011 0.000 0.897 86 T CB -0.104 68.758 68.868 -0.010 0.000 1.111 86 T HN 0.309 nan 8.240 nan 0.000 0.529 87 K N 3.110 123.506 120.400 -0.008 0.000 2.267 87 K HA 0.325 4.645 4.320 0.000 0.000 0.282 87 K C -0.145 176.462 176.600 0.011 0.000 1.078 87 K CA -0.510 55.778 56.287 0.003 0.000 0.903 87 K CB 0.444 32.946 32.500 0.004 0.000 1.111 87 K HN -0.040 nan 8.250 nan 0.000 0.475 88 K N 4.500 124.910 120.400 0.017 0.000 2.401 88 K HA 0.110 4.430 4.320 0.000 0.000 0.278 88 K C 0.282 176.910 176.600 0.047 0.000 1.018 88 K CA -0.166 56.136 56.287 0.025 0.000 0.981 88 K CB 0.437 32.949 32.500 0.020 0.000 0.933 88 K HN 0.664 nan 8.250 nan 0.000 0.477 89 I N 2.091 122.702 120.570 0.069 0.000 2.710 89 I HA -0.137 4.033 4.170 0.000 0.000 0.286 89 I C 0.983 177.138 176.117 0.063 0.000 1.181 89 I CA 0.143 61.515 61.300 0.120 0.000 1.430 89 I CB 0.247 38.352 38.000 0.175 0.000 1.367 89 I HN 0.424 nan 8.210 nan 0.000 0.577 90 D N 9.357 129.779 120.400 0.037 0.000 2.336 90 D HA 0.104 4.744 4.640 0.000 0.000 0.249 90 D C -1.523 174.766 176.300 -0.018 0.000 1.213 90 D CA -2.140 51.860 54.000 0.001 0.000 0.870 90 D CB 1.168 41.958 40.800 -0.017 0.000 1.076 90 D HN 0.265 nan 8.370 nan 0.000 0.483 91 P HA -0.015 nan 4.420 nan 0.000 0.247 91 P C 0.051 177.336 177.300 -0.026 0.000 1.225 91 P CA -0.109 62.984 63.100 -0.011 0.000 0.768 91 P CB 0.210 31.912 31.700 0.002 0.000 1.020 92 D N 1.015 121.394 120.400 -0.034 0.000 2.342 92 D HA 0.024 4.664 4.640 0.000 0.000 0.260 92 D C 1.357 177.624 176.300 -0.056 0.000 1.278 92 D CA -0.033 53.945 54.000 -0.036 0.000 0.910 92 D CB 0.396 41.177 40.800 -0.032 0.000 1.079 92 D HN 0.060 nan 8.370 nan 0.000 0.496 93 L N 2.452 123.648 121.223 -0.046 0.000 2.456 93 L HA -0.079 4.261 4.340 0.000 0.000 0.224 93 L C 1.944 178.781 176.870 -0.055 0.000 1.148 93 L CA 0.323 55.130 54.840 -0.056 0.000 0.825 93 L CB -0.159 41.879 42.059 -0.036 0.000 0.937 93 L HN 0.231 nan 8.230 nan 0.000 0.450 94 S N -0.901 114.772 115.700 -0.045 0.000 2.593 94 S HA 0.081 4.551 4.470 0.000 0.000 0.217 94 S C 0.541 175.112 174.600 -0.047 0.000 0.966 94 S CA 0.359 58.536 58.200 -0.039 0.000 0.914 94 S CB 0.016 63.201 63.200 -0.026 0.000 0.776 94 S HN 0.346 nan 8.310 nan 0.000 0.523 95 K N 1.607 121.968 120.400 -0.064 0.000 2.221 95 K HA 0.412 4.732 4.320 0.000 0.000 0.258 95 K C -0.834 175.698 176.600 -0.113 0.000 0.944 95 K CA -0.296 55.950 56.287 -0.069 0.000 0.823 95 K CB 1.612 34.077 32.500 -0.058 0.000 1.113 95 K HN -0.126 nan 8.250 nan 0.000 0.431 96 T N 1.945 116.440 114.554 -0.097 0.000 2.767 96 T HA 0.163 4.513 4.350 0.000 0.000 0.288 96 T C -0.219 174.412 174.700 -0.116 0.000 0.963 96 T CA -0.330 61.691 62.100 -0.131 0.000 1.019 96 T CB 0.898 69.721 68.868 -0.074 0.000 0.923 96 T HN 0.383 nan 8.240 nan 0.000 0.468 97 T N 5.336 119.772 114.554 -0.198 0.000 2.780 97 T HA 0.248 4.598 4.350 0.000 0.000 0.294 97 T C 0.312 175.031 174.700 0.030 0.000 0.949 97 T CA -0.479 61.573 62.100 -0.079 0.000 1.074 97 T CB 0.389 69.194 68.868 -0.106 0.000 0.910 97 T HN 0.360 nan 8.240 nan 0.000 0.501 98 K N 3.537 123.970 120.400 0.056 0.000 2.201 98 K HA 0.539 4.859 4.320 0.000 0.000 0.278 98 K C -0.471 176.159 176.600 0.050 0.000 1.027 98 K CA -0.464 55.847 56.287 0.039 0.000 0.909 98 K CB 1.311 33.869 32.500 0.097 0.000 1.062 98 K HN 0.516 nan 8.250 nan 0.000 0.465 99 I N 3.492 124.027 120.570 -0.058 0.000 2.436 99 I HA 0.346 4.517 4.170 0.000 0.000 0.289 99 I C -0.965 175.061 176.117 -0.151 0.000 1.010 99 I CA -0.908 60.380 61.300 -0.021 0.000 1.098 99 I CB 0.975 38.983 38.000 0.012 0.000 1.266 99 I HN 0.523 nan 8.210 nan 0.000 0.434 100 Y N 5.586 125.902 120.300 0.026 0.000 2.634 100 Y HA 0.514 5.064 4.550 -0.000 0.000 0.340 100 Y C -2.394 173.435 175.900 -0.118 0.000 1.058 100 Y CA -2.259 55.808 58.100 -0.055 0.000 1.081 100 Y CB 1.787 40.182 38.460 -0.109 0.000 1.295 100 Y HN 0.338 nan 8.280 nan 0.000 0.487 101 P HA 0.127 nan 4.420 nan 0.000 0.274 101 P C -0.683 176.570 177.300 -0.079 0.000 1.256 101 P CA -0.395 62.652 63.100 -0.088 0.000 0.795 101 P CB 0.597 32.180 31.700 -0.195 0.000 1.038 102 L N 1.848 123.032 121.223 -0.065 0.000 2.525 102 L HA 0.065 4.405 4.340 0.000 0.000 0.278 102 L C -1.848 174.962 176.870 -0.099 0.000 1.218 102 L CA -1.343 53.462 54.840 -0.059 0.000 0.878 102 L CB -0.572 41.446 42.059 -0.067 0.000 1.127 102 L HN 0.252 nan 8.230 nan 0.000 0.492 103 P HA -0.055 nan 4.420 nan 0.000 0.268 103 P C -0.004 177.160 177.300 -0.227 0.000 1.205 103 P CA 0.151 63.115 63.100 -0.227 0.000 0.771 103 P CB 0.259 31.825 31.700 -0.223 0.000 0.858 104 H N 0.790 119.554 119.070 -0.510 0.000 2.770 104 H HA -0.152 4.404 4.556 0.000 0.000 0.309 104 H C -0.969 174.169 175.328 -0.316 0.000 1.206 104 H CA 0.668 56.427 56.048 -0.482 0.000 1.147 104 H CB -0.895 28.454 29.762 -0.689 0.000 1.422 104 H HN 0.285 nan 8.280 nan 0.000 0.420 105 M N 0.481 119.917 119.600 -0.272 0.000 2.591 105 M HA 0.218 4.699 4.480 0.000 0.000 0.306 105 M C -0.013 176.109 176.300 -0.297 0.000 1.190 105 M CA -0.881 54.298 55.300 -0.201 0.000 0.889 105 M CB 1.026 33.584 32.600 -0.069 0.000 1.728 105 M HN 0.012 nan 8.290 nan 0.000 0.458 106 Y N 0.770 121.026 120.300 -0.074 0.000 2.465 106 Y HA 0.212 4.762 4.550 0.001 0.000 0.331 106 Y C 0.520 176.395 175.900 -0.042 0.000 1.102 106 Y CA 0.020 58.073 58.100 -0.079 0.000 1.358 106 Y CB 0.221 38.656 38.460 -0.042 0.000 1.213 106 Y HN 0.248 nan 8.280 nan 0.000 0.525 107 V N 5.986 125.950 119.914 0.082 0.000 2.408 107 V HA 0.003 4.123 4.120 0.000 0.000 0.267 107 V C 0.799 177.050 176.094 0.262 0.000 1.047 107 V CA -0.209 62.173 62.300 0.137 0.000 0.937 107 V CB 0.833 32.749 31.823 0.155 0.000 0.999 107 V HN 0.818 nan 8.190 nan 0.000 0.472 108 V N 4.019 124.089 119.914 0.259 0.000 2.323 108 V HA 0.022 4.142 4.120 0.000 0.000 0.244 108 V C 0.765 177.086 176.094 0.378 0.000 1.041 108 V CA 1.552 64.023 62.300 0.284 0.000 1.025 108 V CB -0.336 31.596 31.823 0.182 0.000 0.656 108 V HN 0.921 nan 8.190 nan 0.000 0.451 109 K N -1.133 119.471 120.400 0.341 0.000 2.583 109 K HA 0.234 4.554 4.320 0.000 0.000 0.260 109 K C -0.639 176.145 176.600 0.307 0.000 0.931 109 K CA -0.255 56.216 56.287 0.307 0.000 0.849 109 K CB 1.446 34.018 32.500 0.120 0.000 1.347 109 K HN 0.047 nan 8.250 nan 0.000 0.425 110 D N 1.400 122.015 120.400 0.358 0.000 4.056 110 D HA -0.311 4.329 4.640 0.000 0.000 0.169 110 D C 0.829 177.361 176.300 0.386 0.000 0.744 110 D CA 2.426 56.647 54.000 0.370 0.000 1.006 110 D CB -0.477 40.468 40.800 0.243 0.000 0.448 110 D HN 0.595 nan 8.370 nan 0.000 0.412 111 L N 0.576 121.963 121.223 0.273 0.000 2.685 111 L HA 0.221 4.561 4.340 0.000 0.000 0.233 111 L C 0.041 177.000 176.870 0.149 0.000 1.173 111 L CA -0.192 54.766 54.840 0.196 0.000 0.961 111 L CB 0.471 42.642 42.059 0.187 0.000 1.217 111 L HN -0.050 nan 8.230 nan 0.000 0.478 112 V N 2.202 122.212 119.914 0.160 0.000 2.328 112 V HA 0.350 4.471 4.120 0.000 0.000 0.278 112 V C -2.053 174.107 176.094 0.110 0.000 1.021 112 V CA -1.377 60.998 62.300 0.124 0.000 0.838 112 V CB 1.253 33.149 31.823 0.122 0.000 0.999 112 V HN 0.029 nan 8.190 nan 0.000 0.447 113 P HA 0.309 nan 4.420 nan 0.000 0.285 113 P C -1.113 176.226 177.300 0.065 0.000 1.269 113 P CA -0.589 62.541 63.100 0.050 0.000 0.844 113 P CB 1.440 33.134 31.700 -0.009 0.000 1.094 114 D N 1.455 121.911 120.400 0.094 0.000 2.339 114 D HA 0.134 4.774 4.640 0.000 0.000 0.241 114 D C 0.466 176.796 176.300 0.050 0.000 1.183 114 D CA -0.105 53.955 54.000 0.100 0.000 0.859 114 D CB 0.033 40.916 40.800 0.139 0.000 1.067 114 D HN 0.217 nan 8.370 nan 0.000 0.484 115 L N 2.947 124.158 121.223 -0.021 0.000 2.700 115 L HA 0.029 4.369 4.340 0.000 0.000 0.234 115 L C 2.092 178.836 176.870 -0.210 0.000 1.156 115 L CA -0.085 54.626 54.840 -0.216 0.000 0.946 115 L CB -0.031 41.692 42.059 -0.560 0.000 1.216 115 L HN 0.344 nan 8.230 nan 0.000 0.493 116 S N -0.746 114.981 115.700 0.045 0.000 2.399 116 S HA -0.198 4.272 4.470 0.000 0.000 0.231 116 S C 1.709 176.400 174.600 0.152 0.000 1.022 116 S CA 1.516 59.815 58.200 0.164 0.000 0.983 116 S CB -0.343 62.962 63.200 0.176 0.000 0.803 116 S HN 0.505 nan 8.310 nan 0.000 0.480 117 N N 1.224 120.003 118.700 0.131 0.000 2.142 117 N HA -0.056 4.684 4.740 0.000 0.000 0.186 117 N C 1.368 176.981 175.510 0.172 0.000 1.023 117 N CA 1.269 54.405 53.050 0.143 0.000 0.852 117 N CB -0.664 37.908 38.487 0.142 0.000 0.998 117 N HN 0.434 nan 8.380 nan 0.000 0.424 118 F N 0.169 120.123 119.950 0.006 0.000 2.095 118 F HA -0.208 4.319 4.527 0.000 0.000 0.298 118 F C 1.450 177.276 175.800 0.043 0.000 1.104 118 F CA 1.542 59.531 58.000 -0.019 0.000 1.232 118 F CB -0.512 38.369 39.000 -0.198 0.000 0.987 118 F HN 0.082 nan 8.300 nan 0.000 0.475 119 Y N 0.235 120.663 120.300 0.215 0.000 2.293 119 Y HA 0.013 4.563 4.550 0.000 0.000 0.291 119 Y C 2.569 178.527 175.900 0.098 0.000 1.137 119 Y CA 0.568 58.748 58.100 0.133 0.000 1.202 119 Y CB -1.632 36.944 38.460 0.192 0.000 0.990 119 Y HN 0.164 nan 8.280 nan 0.000 0.537 120 A N -0.122 122.828 122.820 0.217 0.000 1.969 120 A HA -0.200 4.120 4.320 0.000 0.000 0.218 120 A C 2.133 179.762 177.584 0.075 0.000 1.169 120 A CA 1.400 53.517 52.037 0.132 0.000 0.635 120 A CB -0.594 18.470 19.000 0.107 0.000 0.810 120 A HN 0.503 nan 8.150 nan 0.000 0.445 121 Q N -1.908 117.924 119.800 0.054 0.000 2.084 121 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 121 Q C 2.004 178.005 176.000 0.002 0.000 0.978 121 Q CA 1.761 57.570 55.803 0.009 0.000 0.844 121 Q CB -0.363 28.368 28.738 -0.011 0.000 0.898 121 Q HN 0.816 nan 8.270 nan 0.000 0.426 122 Y N 1.835 122.037 120.300 -0.164 0.000 2.145 122 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 122 Y C 2.234 178.098 175.900 -0.061 0.000 1.145 122 Y CA 1.821 59.834 58.100 -0.144 0.000 1.148 122 Y CB -0.132 38.236 38.460 -0.154 0.000 0.981 122 Y HN -0.088 nan 8.280 nan 0.000 0.507 123 K N -0.061 120.295 120.400 -0.074 0.000 2.147 123 K HA -0.163 4.157 4.320 0.000 0.000 0.205 123 K C 2.229 178.740 176.600 -0.147 0.000 1.049 123 K CA 1.557 57.752 56.287 -0.153 0.000 0.936 123 K CB -0.373 32.116 32.500 -0.017 0.000 0.722 123 K HN 0.454 nan 8.250 nan 0.000 0.446 124 S N 0.874 116.520 115.700 -0.090 0.000 2.447 124 S HA -0.125 4.345 4.470 0.000 0.000 0.233 124 S C 1.702 176.225 174.600 -0.128 0.000 1.006 124 S CA 0.936 59.089 58.200 -0.079 0.000 0.957 124 S CB -0.643 62.537 63.200 -0.033 0.000 0.773 124 S HN 0.493 nan 8.310 nan 0.000 0.507 125 I N -1.004 119.458 120.570 -0.180 0.000 3.812 125 I HA 0.352 4.522 4.170 0.000 0.000 0.320 125 I C -0.084 175.809 176.117 -0.374 0.000 1.276 125 I CA -0.329 60.851 61.300 -0.201 0.000 1.164 125 I CB -1.069 36.863 38.000 -0.113 0.000 1.009 125 I HN 0.091 nan 8.210 nan 0.000 0.431 126 E N 1.631 121.528 120.200 -0.504 0.000 2.393 126 E HA -0.144 4.206 4.350 0.000 0.000 0.169 126 E C -2.060 173.749 176.600 -1.319 0.000 1.591 126 E CA 0.258 56.059 56.400 -0.998 0.000 0.661 126 E CB -0.993 28.108 29.700 -0.997 0.000 1.097 126 E HN 0.463 nan 8.360 nan 0.000 0.356 127 P HA 0.056 nan 4.420 nan 0.000 0.225 127 P C -1.143 175.536 177.300 -1.036 0.000 1.813 127 P CA 0.385 62.912 63.100 -0.955 0.000 1.013 127 P CB -0.652 30.702 31.700 -0.577 0.000 1.961 128 Y N -1.087 118.285 120.300 -1.546 0.000 2.656 128 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 128 Y C -1.005 174.127 175.900 -1.282 0.000 1.179 128 Y CA -2.148 55.203 58.100 -1.247 0.000 1.050 128 Y CB 0.299 38.423 38.460 -0.560 0.000 1.308 128 Y HN -0.168 nan 8.280 nan 0.000 0.456 129 L N 2.813 123.745 121.223 -0.485 0.000 2.410 129 L HA 0.390 4.730 4.340 0.000 0.000 0.273 129 L C -0.786 176.081 176.870 -0.004 0.000 1.144 129 L CA -0.008 54.793 54.840 -0.065 0.000 0.863 129 L CB 0.226 42.428 42.059 0.239 0.000 1.140 129 L HN 0.684 nan 8.230 nan 0.000 0.463 130 K N 5.714 126.102 120.400 -0.020 0.000 2.376 130 K HA 0.491 4.812 4.320 0.000 0.000 0.257 130 K C -0.903 175.780 176.600 0.137 0.000 0.939 130 K CA -0.756 55.496 56.287 -0.057 0.000 0.809 130 K CB 1.858 34.102 32.500 -0.426 0.000 1.121 130 K HN 0.494 nan 8.250 nan 0.000 0.425 131 K N 1.646 122.134 120.400 0.147 0.000 2.281 131 K HA 0.315 4.635 4.320 0.000 0.000 0.242 131 K C 0.544 177.293 176.600 0.248 0.000 0.971 131 K CA -0.943 55.439 56.287 0.158 0.000 0.834 131 K CB 1.496 34.009 32.500 0.022 0.000 1.181 131 K HN 0.207 nan 8.250 nan 0.000 0.435 132 K N 0.683 121.178 120.400 0.158 0.000 2.147 132 K HA -0.095 4.225 4.320 0.000 0.000 0.205 132 K C 0.145 176.801 176.600 0.093 0.000 1.049 132 K CA 1.400 57.754 56.287 0.112 0.000 0.936 132 K CB 0.047 32.539 32.500 -0.014 0.000 0.722 132 K HN 0.550 nan 8.250 nan 0.000 0.446 133 D N 0.577 121.014 120.400 0.062 0.000 2.469 133 D HA 0.105 4.746 4.640 0.000 0.000 0.251 133 D C -0.286 176.052 176.300 0.065 0.000 1.173 133 D CA -0.016 54.017 54.000 0.054 0.000 0.882 133 D CB 0.957 41.778 40.800 0.035 0.000 1.129 133 D HN -0.022 nan 8.370 nan 0.000 0.549 134 E N 0.941 121.184 120.200 0.071 0.000 2.474 134 E HA -0.027 4.323 4.350 0.000 0.000 0.195 134 E C 1.641 178.284 176.600 0.072 0.000 1.039 134 E CA 0.056 56.507 56.400 0.084 0.000 0.881 134 E CB 0.465 30.203 29.700 0.062 0.000 0.970 134 E HN 0.418 nan 8.360 nan 0.000 0.486 135 S N 1.138 116.872 115.700 0.056 0.000 2.442 135 S HA -0.075 4.395 4.470 0.000 0.000 0.236 135 S C 1.654 176.284 174.600 0.049 0.000 1.007 135 S CA 0.657 58.882 58.200 0.042 0.000 0.965 135 S CB -0.006 63.213 63.200 0.032 0.000 0.773 135 S HN 0.024 nan 8.310 nan 0.000 0.504 136 K N 2.215 122.660 120.400 0.076 0.000 2.458 136 K HA 0.101 4.421 4.320 0.000 0.000 0.194 136 K C 0.717 177.367 176.600 0.084 0.000 1.024 136 K CA -0.043 56.292 56.287 0.081 0.000 1.108 136 K CB -0.316 32.249 32.500 0.109 0.000 0.846 136 K HN 0.874 nan 8.250 nan 0.000 0.518 137 Q N 0.038 119.890 119.800 0.087 0.000 2.333 137 Q HA 0.109 4.449 4.340 0.000 0.000 0.299 137 Q C 0.651 176.634 176.000 -0.027 0.000 1.067 137 Q CA 1.083 56.913 55.803 0.044 0.000 0.943 137 Q CB 0.222 28.991 28.738 0.051 0.000 1.233 137 Q HN 0.275 nan 8.270 nan 0.000 0.401 138 G N 2.511 111.252 108.800 -0.099 0.000 2.225 138 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 138 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 138 G C 0.819 175.674 174.900 -0.076 0.000 0.988 138 G CA 0.366 45.413 45.100 -0.089 0.000 0.625 138 G HN 0.576 nan 8.290 nan 0.000 0.527 139 K N 0.418 120.781 120.400 -0.063 0.000 2.067 139 K HA 0.200 4.520 4.320 0.000 0.000 0.203 139 K C 1.008 177.579 176.600 -0.049 0.000 1.048 139 K CA 1.129 57.394 56.287 -0.038 0.000 0.954 139 K CB 0.132 32.628 32.500 -0.006 0.000 0.737 139 K HN 0.658 nan 8.250 nan 0.000 0.444 140 E N 0.458 120.614 120.200 -0.074 0.000 2.413 140 E HA 0.187 4.537 4.350 0.000 0.000 0.277 140 E C -1.047 175.470 176.600 -0.137 0.000 0.958 140 E CA -0.519 55.841 56.400 -0.066 0.000 0.779 140 E CB 1.987 31.683 29.700 -0.005 0.000 1.278 140 E HN 0.024 nan 8.360 nan 0.000 0.456 141 Q N 1.013 120.755 119.800 -0.097 0.000 2.361 141 Q HA 0.071 4.411 4.340 0.000 0.000 0.276 141 Q C -0.839 175.156 176.000 -0.009 0.000 1.022 141 Q CA 0.337 56.074 55.803 -0.110 0.000 0.898 141 Q CB 0.193 28.908 28.738 -0.039 0.000 1.246 141 Q HN 0.313 nan 8.270 nan 0.000 0.410 142 Y N 1.260 121.566 120.300 0.010 0.000 2.346 142 Y HA 0.189 4.740 4.550 0.000 0.000 0.330 142 Y C 0.323 176.226 175.900 0.004 0.000 1.178 142 Y CA -0.725 57.382 58.100 0.012 0.000 1.331 142 Y CB 0.325 38.798 38.460 0.022 0.000 1.253 142 Y HN 0.428 nan 8.280 nan 0.000 0.529 143 L N 3.181 124.506 121.223 0.170 0.000 2.350 143 L HA 0.473 4.814 4.340 0.000 0.000 0.275 143 L C -0.143 176.764 176.870 0.062 0.000 1.099 143 L CA -0.509 54.382 54.840 0.085 0.000 0.808 143 L CB 1.122 43.214 42.059 0.054 0.000 1.149 143 L HN 0.573 nan 8.230 nan 0.000 0.442 144 Q N 1.710 121.531 119.800 0.036 0.000 2.268 144 Q HA 0.312 4.652 4.340 0.000 0.000 0.266 144 Q C -0.915 175.086 176.000 0.001 0.000 1.006 144 Q CA -0.556 55.256 55.803 0.015 0.000 0.824 144 Q CB 2.209 30.952 28.738 0.009 0.000 1.306 144 Q HN 0.785 nan 8.270 nan 0.000 0.424 145 S N 2.802 118.499 115.700 -0.005 0.000 2.593 145 S HA 0.258 4.728 4.470 0.000 0.000 0.269 145 S C 1.289 175.880 174.600 -0.014 0.000 1.334 145 S CA -0.544 57.651 58.200 -0.007 0.000 1.015 145 S CB 0.557 63.753 63.200 -0.006 0.000 0.912 145 S HN 0.753 nan 8.310 nan 0.000 0.541 146 I N 0.919 121.481 120.570 -0.012 0.000 2.163 146 I HA -0.215 3.955 4.170 0.000 0.000 0.243 146 I C 2.860 178.967 176.117 -0.016 0.000 1.085 146 I CA 2.059 63.349 61.300 -0.015 0.000 1.347 146 I CB -0.415 37.579 38.000 -0.010 0.000 1.044 146 I HN 0.936 nan 8.210 nan 0.000 0.408 147 E N 0.952 121.146 120.200 -0.011 0.000 2.085 147 E HA -0.280 4.070 4.350 0.000 0.000 0.194 147 E C 1.618 178.208 176.600 -0.017 0.000 0.994 147 E CA 1.709 58.103 56.400 -0.010 0.000 0.801 147 E CB 0.038 29.735 29.700 -0.006 0.000 0.743 147 E HN 0.410 nan 8.360 nan 0.000 0.453 148 D N -0.115 120.272 120.400 -0.021 0.000 2.149 148 D HA -0.137 4.503 4.640 0.000 0.000 0.201 148 D C 2.066 178.338 176.300 -0.047 0.000 0.972 148 D CA 0.770 54.751 54.000 -0.032 0.000 0.835 148 D CB -0.207 40.575 40.800 -0.030 0.000 0.966 148 D HN 0.062 nan 8.370 nan 0.000 0.476 149 R N 1.252 121.724 120.500 -0.047 0.000 2.120 149 R HA -0.086 4.254 4.340 0.000 0.000 0.234 149 R C 1.935 178.199 176.300 -0.059 0.000 1.123 149 R CA 1.371 57.429 56.100 -0.070 0.000 0.975 149 R CB -0.616 29.642 30.300 -0.071 0.000 0.866 149 R HN 0.160 nan 8.270 nan 0.000 0.446 150 Q N 0.150 119.930 119.800 -0.032 0.000 2.291 150 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 150 Q C 1.279 177.276 176.000 -0.004 0.000 0.970 150 Q CA 1.384 57.181 55.803 -0.010 0.000 0.876 150 Q CB 0.109 28.846 28.738 -0.002 0.000 0.935 150 Q HN 0.359 nan 8.270 nan 0.000 0.455 151 K N -0.103 120.283 120.400 -0.023 0.000 2.280 151 K HA -0.095 4.225 4.320 0.000 0.000 0.202 151 K C 1.658 178.236 176.600 -0.036 0.000 1.047 151 K CA 0.723 56.992 56.287 -0.029 0.000 0.942 151 K CB 0.090 32.555 32.500 -0.058 0.000 0.739 151 K HN 0.306 nan 8.250 nan 0.000 0.457 152 L N 0.844 122.043 121.223 -0.040 0.000 2.492 152 L HA 0.003 4.343 4.340 0.000 0.000 0.223 152 L C 0.131 177.093 176.870 0.153 0.000 1.132 152 L CA 0.032 54.866 54.840 -0.009 0.000 0.850 152 L CB -0.241 41.769 42.059 -0.082 0.000 0.966 152 L HN 0.053 nan 8.230 nan 0.000 0.454 153 D N 0.837 121.321 120.400 0.140 0.000 2.455 153 D HA 0.215 4.856 4.640 0.000 0.000 0.241 153 D C 1.259 177.608 176.300 0.081 0.000 1.138 153 D CA 1.362 55.471 54.000 0.182 0.000 0.877 153 D CB 1.192 42.064 40.800 0.120 0.000 1.187 153 D HN 0.249 nan 8.370 nan 0.000 0.451 154 G N 1.291 110.094 108.800 0.006 0.000 2.199 154 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 154 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 154 G C 0.897 175.774 174.900 -0.039 0.000 0.982 154 G CA 0.500 45.581 45.100 -0.031 0.000 0.632 154 G HN 0.483 nan 8.290 nan 0.000 0.529 155 L N -1.333 119.878 121.223 -0.019 0.000 2.515 155 L HA 0.231 4.572 4.340 0.000 0.000 0.202 155 L C 2.376 179.212 176.870 -0.057 0.000 1.056 155 L CA 0.791 55.624 54.840 -0.012 0.000 0.847 155 L CB -0.618 41.449 42.059 0.013 0.000 1.131 155 L HN 0.334 nan 8.230 nan 0.000 0.484 156 Y N 0.829 121.077 120.300 -0.087 0.000 2.571 156 Y HA -0.007 4.543 4.550 0.000 0.000 0.294 156 Y C 1.707 177.585 175.900 -0.038 0.000 1.141 156 Y CA 0.579 58.627 58.100 -0.087 0.000 1.308 156 Y CB -0.720 37.673 38.460 -0.111 0.000 1.002 156 Y HN 0.120 nan 8.280 nan 0.000 0.551 157 E N 0.393 120.118 120.200 -0.791 0.000 2.478 157 E HA -0.015 4.335 4.350 0.000 0.000 0.198 157 E C 0.704 177.155 176.600 -0.247 0.000 1.046 157 E CA 0.364 56.408 56.400 -0.593 0.000 0.870 157 E CB -0.306 29.071 29.700 -0.539 0.000 0.818 157 E HN 0.459 nan 8.360 nan 0.000 0.527 158 C N 1.518 120.721 119.300 -0.161 0.000 2.596 158 C HA 0.019 4.479 4.460 0.000 0.000 0.414 158 C C 1.668 176.626 174.990 -0.054 0.000 1.396 158 C CA -0.359 58.609 59.018 -0.084 0.000 1.698 158 C CB -0.729 26.981 27.740 -0.050 0.000 2.572 158 C HN 0.598 nan 8.230 nan 0.000 0.604 159 I N 4.259 124.807 120.570 -0.038 0.000 3.861 159 I HA 0.262 4.432 4.170 0.000 0.000 0.329 159 I C 0.711 176.836 176.117 0.015 0.000 1.321 159 I CA -0.094 61.199 61.300 -0.013 0.000 1.126 159 I CB -0.449 37.543 38.000 -0.013 0.000 1.018 159 I HN 0.771 nan 8.210 nan 0.000 0.407 160 L N 1.455 122.693 121.223 0.024 0.000 3.678 160 L HA -0.274 4.066 4.340 0.000 0.000 0.425 160 L C 1.719 178.660 176.870 0.118 0.000 1.240 160 L CA 0.348 55.267 54.840 0.130 0.000 0.876 160 L CB -1.979 40.141 42.059 0.102 0.000 1.766 160 L HN 0.826 nan 8.230 nan 0.000 0.917 161 C N -2.234 117.065 119.300 -0.002 0.000 2.514 161 C HA 0.556 5.016 4.460 0.000 0.000 0.271 161 C C 2.104 176.925 174.990 -0.282 0.000 1.399 161 C CA 0.367 59.331 59.018 -0.090 0.000 1.765 161 C CB 0.041 27.743 27.740 -0.062 0.000 1.893 161 C HN 1.509 nan 8.230 nan 0.000 0.531 162 A N -1.127 121.461 122.820 -0.386 0.000 3.021 162 A HA -0.272 4.048 4.320 0.000 0.000 0.257 162 A C 1.408 178.795 177.584 -0.328 0.000 1.277 162 A CA 1.040 52.681 52.037 -0.659 0.000 1.012 162 A CB -2.653 15.541 19.000 -1.345 0.000 1.147 162 A HN 0.810 nan 8.150 nan 0.000 0.861 163 C N -0.666 118.521 119.300 -0.189 0.000 2.413 163 C HA -0.213 4.247 4.460 0.000 0.000 0.277 163 C C 2.975 177.905 174.990 -0.100 0.000 1.265 163 C CA 1.658 60.608 59.018 -0.114 0.000 1.752 163 C CB -1.765 25.930 27.740 -0.074 0.000 1.998 163 C HN 1.240 nan 8.230 nan 0.000 0.489 164 C N -0.317 118.918 119.300 -0.108 0.000 2.476 164 C HA -0.018 4.442 4.460 0.000 0.000 0.278 164 C C 2.831 177.725 174.990 -0.159 0.000 1.274 164 C CA 1.215 60.168 59.018 -0.108 0.000 1.713 164 C CB -1.509 26.176 27.740 -0.090 0.000 2.039 164 C HN 0.531 nan 8.230 nan 0.000 0.484 165 S N 1.807 117.374 115.700 -0.223 0.000 2.382 165 S HA -0.143 4.327 4.470 0.000 0.000 0.228 165 S C 1.949 176.376 174.600 -0.289 0.000 1.027 165 S CA 2.149 60.087 58.200 -0.436 0.000 0.991 165 S CB -0.866 61.901 63.200 -0.721 0.000 0.823 165 S HN 0.925 nan 8.310 nan 0.000 0.469 166 T N 0.155 114.639 114.554 -0.116 0.000 3.215 166 T HA 0.099 4.449 4.350 0.000 0.000 0.254 166 T C 1.381 176.249 174.700 0.280 0.000 1.149 166 T CA 0.787 62.986 62.100 0.166 0.000 1.042 166 T CB -0.252 68.670 68.868 0.090 0.000 0.966 166 T HN 0.395 nan 8.240 nan 0.000 0.534 167 S N -0.769 114.949 115.700 0.028 0.000 2.540 167 S HA 0.218 4.688 4.470 0.000 0.000 0.218 167 S C 0.763 175.109 174.600 -0.422 0.000 0.977 167 S CA -0.566 57.618 58.200 -0.026 0.000 0.918 167 S CB -0.648 62.522 63.200 -0.049 0.000 0.806 167 S HN 0.574 nan 8.310 nan 0.000 0.496 168 C N 3.749 122.746 119.300 -0.505 0.000 2.303 168 C HA 0.590 5.050 4.460 0.000 0.000 0.341 168 C C -1.389 172.921 174.990 -1.133 0.000 1.244 168 C CA -1.858 56.798 59.018 -0.604 0.000 1.765 168 C CB 0.614 28.220 27.740 -0.224 0.000 2.379 168 C HN 0.303 nan 8.230 nan 0.000 0.530 169 P HA -0.094 nan 4.420 nan 0.000 0.218 169 P C 1.739 178.494 177.300 -0.907 0.000 1.148 169 P CA 1.455 63.740 63.100 -1.358 0.000 0.822 169 P CB 0.150 31.460 31.700 -0.650 0.000 0.784 170 S N -1.831 113.621 115.700 -0.413 0.000 2.382 170 S HA -0.194 4.276 4.470 0.000 0.000 0.228 170 S C 1.778 176.368 174.600 -0.018 0.000 1.027 170 S CA 0.981 59.067 58.200 -0.190 0.000 0.991 170 S CB -1.092 61.890 63.200 -0.365 0.000 0.823 170 S HN 0.194 nan 8.310 nan 0.000 0.469 171 Y N 0.679 120.934 120.300 -0.076 0.000 2.314 171 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 171 Y C 1.760 177.612 175.900 -0.080 0.000 1.129 171 Y CA 0.964 59.109 58.100 0.077 0.000 1.201 171 Y CB -0.214 38.261 38.460 0.024 0.000 0.999 171 Y HN 0.247 nan 8.280 nan 0.000 0.541 172 W N -0.616 120.385 121.300 -0.499 0.000 2.355 172 W HA -0.206 4.454 4.660 -0.000 0.000 0.309 172 W C 2.017 177.964 176.519 -0.954 0.000 1.206 172 W CA 1.051 57.748 57.345 -1.081 0.000 1.284 172 W CB -1.653 26.912 29.460 -1.492 0.000 1.145 172 W HN 0.234 nan 8.180 nan 0.000 0.502 173 W N -0.845 120.433 121.300 -0.037 0.000 2.576 173 W HA -0.016 4.643 4.660 -0.000 0.000 0.270 173 W C 1.159 177.681 176.519 0.004 0.000 1.255 173 W CA 0.371 57.709 57.345 -0.011 0.000 1.314 173 W CB -0.467 29.029 29.460 0.062 0.000 1.101 173 W HN -0.246 nan 8.180 nan 0.000 0.595 174 N N -0.196 118.604 118.700 0.167 0.000 2.536 174 N HA 0.084 4.824 4.740 0.000 0.000 0.286 174 N C 1.212 176.740 175.510 0.030 0.000 1.577 174 N CA 0.245 53.385 53.050 0.150 0.000 0.883 174 N CB 0.753 39.423 38.487 0.305 0.000 1.390 174 N HN 0.089 nan 8.380 nan 0.000 0.491 175 G N 1.088 109.750 108.800 -0.230 0.000 2.535 175 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 175 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 175 G C 1.258 175.998 174.900 -0.267 0.000 1.122 175 G CA 0.729 45.451 45.100 -0.629 0.000 0.769 175 G HN 0.362 nan 8.290 nan 0.000 0.549 176 D N 0.515 120.850 120.400 -0.109 0.000 2.224 176 D HA -0.039 4.602 4.640 0.000 0.000 0.205 176 D C 1.840 178.111 176.300 -0.048 0.000 0.965 176 D CA 0.902 54.869 54.000 -0.055 0.000 0.852 176 D CB -0.140 40.635 40.800 -0.041 0.000 0.947 176 D HN 0.365 nan 8.370 nan 0.000 0.494 177 K N -1.617 118.758 120.400 -0.041 0.000 2.511 177 K HA 0.027 4.347 4.320 0.000 0.000 0.209 177 K C -0.122 176.605 176.600 0.211 0.000 1.301 177 K CA -0.487 55.794 56.287 -0.010 0.000 0.967 177 K CB 0.825 33.129 32.500 -0.328 0.000 1.109 177 K HN 0.030 nan 8.250 nan 0.000 0.561 178 Y N 2.440 122.820 120.300 0.132 0.000 2.359 178 Y HA 0.102 4.652 4.550 0.000 0.000 0.334 178 Y C 1.002 177.034 175.900 0.220 0.000 1.058 178 Y CA -0.756 57.460 58.100 0.194 0.000 1.244 178 Y CB 0.479 39.057 38.460 0.196 0.000 1.187 178 Y HN -0.077 nan 8.280 nan 0.000 0.510 179 L N 5.261 126.390 121.223 -0.157 0.000 2.217 179 L HA 0.119 4.459 4.340 0.000 0.000 0.211 179 L C 1.255 177.883 176.870 -0.403 0.000 1.107 179 L CA 0.892 55.617 54.840 -0.191 0.000 0.783 179 L CB -0.921 41.062 42.059 -0.127 0.000 0.919 179 L HN 1.022 nan 8.230 nan 0.000 0.442 180 G N -0.745 107.386 108.800 -1.115 0.000 2.690 180 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 180 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 180 G C -2.217 172.372 174.900 -0.518 0.000 1.277 180 G CA -0.389 44.156 45.100 -0.924 0.000 0.799 180 G HN -0.058 nan 8.290 nan 0.000 0.613 181 P HA -0.100 nan 4.420 nan 0.000 0.215 181 P C 2.079 179.304 177.300 -0.126 0.000 1.153 181 P CA 2.706 65.709 63.100 -0.161 0.000 0.853 181 P CB -0.096 31.536 31.700 -0.113 0.000 0.788 182 A N 0.009 122.760 122.820 -0.115 0.000 1.877 182 A HA -0.127 4.193 4.320 0.000 0.000 0.216 182 A C 2.529 180.063 177.584 -0.082 0.000 1.186 182 A CA 2.050 54.060 52.037 -0.046 0.000 0.620 182 A CB -1.657 17.415 19.000 0.119 0.000 0.822 182 A HN 0.066 nan 8.150 nan 0.000 0.443 183 V N -0.002 119.817 119.914 -0.160 0.000 2.358 183 V HA -0.220 3.901 4.120 0.000 0.000 0.246 183 V C 2.572 178.656 176.094 -0.016 0.000 1.047 183 V CA 1.849 64.099 62.300 -0.084 0.000 1.035 183 V CB -0.717 31.013 31.823 -0.156 0.000 0.658 183 V HN 0.552 nan 8.190 nan 0.000 0.452 184 L N -0.977 120.202 121.223 -0.073 0.000 2.046 184 L HA -0.240 4.100 4.340 0.000 0.000 0.208 184 L C 2.492 179.379 176.870 0.028 0.000 1.077 184 L CA 2.028 56.849 54.840 -0.032 0.000 0.747 184 L CB -0.480 41.536 42.059 -0.072 0.000 0.896 184 L HN 0.353 nan 8.230 nan 0.000 0.432 185 M N -0.954 118.656 119.600 0.016 0.000 2.159 185 M HA -0.223 4.257 4.480 0.000 0.000 0.263 185 M C 2.290 178.664 176.300 0.123 0.000 1.063 185 M CA 1.540 56.882 55.300 0.070 0.000 1.110 185 M CB 0.024 32.641 32.600 0.028 0.000 1.374 185 M HN 0.188 nan 8.290 nan 0.000 0.411 186 Q N 0.070 119.943 119.800 0.122 0.000 2.167 186 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 186 Q C 2.176 178.322 176.000 0.243 0.000 0.970 186 Q CA 1.663 57.583 55.803 0.194 0.000 0.855 186 Q CB -0.655 28.302 28.738 0.365 0.000 0.911 186 Q HN 0.689 nan 8.270 nan 0.000 0.438 187 A N 0.044 122.982 122.820 0.196 0.000 1.902 187 A HA -0.226 4.094 4.320 0.000 0.000 0.217 187 A C 1.995 179.691 177.584 0.187 0.000 1.181 187 A CA 1.473 53.617 52.037 0.178 0.000 0.623 187 A CB -0.898 18.157 19.000 0.091 0.000 0.818 187 A HN 0.396 nan 8.150 nan 0.000 0.443 188 Y N 0.585 120.898 120.300 0.022 0.000 2.181 188 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 188 Y C 2.522 178.401 175.900 -0.035 0.000 1.146 188 Y CA 2.019 60.114 58.100 -0.009 0.000 1.164 188 Y CB -0.302 38.143 38.460 -0.025 0.000 0.982 188 Y HN 0.308 nan 8.280 nan 0.000 0.515 189 R N -0.444 119.976 120.500 -0.132 0.000 2.105 189 R HA -0.225 4.115 4.340 0.000 0.000 0.239 189 R C 1.800 177.803 176.300 -0.495 0.000 1.135 189 R CA 2.150 58.039 56.100 -0.351 0.000 0.967 189 R CB -1.068 29.038 30.300 -0.323 0.000 0.861 189 R HN 0.533 nan 8.270 nan 0.000 0.442 190 W N 0.182 121.433 121.300 -0.081 0.000 2.523 190 W HA 0.108 4.768 4.660 0.000 0.000 0.278 190 W C 2.387 178.841 176.519 -0.108 0.000 1.236 190 W CA 0.237 57.531 57.345 -0.084 0.000 1.306 190 W CB -0.170 29.235 29.460 -0.092 0.000 1.101 190 W HN -0.016 nan 8.180 nan 0.000 0.577 191 M N 0.104 119.724 119.600 0.033 0.000 2.159 191 M HA -0.166 4.314 4.480 0.000 0.000 0.263 191 M C 1.668 177.889 176.300 -0.132 0.000 1.063 191 M CA 1.645 56.925 55.300 -0.033 0.000 1.110 191 M CB -0.575 32.010 32.600 -0.026 0.000 1.374 191 M HN 0.027 nan 8.290 nan 0.000 0.411 192 I N -2.789 117.595 120.570 -0.310 0.000 3.883 192 I HA 0.177 4.347 4.170 0.000 0.000 0.326 192 I C 0.328 176.328 176.117 -0.195 0.000 1.283 192 I CA -0.351 60.775 61.300 -0.290 0.000 1.161 192 I CB -0.803 36.911 38.000 -0.478 0.000 1.012 192 I HN -0.078 nan 8.210 nan 0.000 0.421 193 D N 1.699 122.002 120.400 -0.162 0.000 2.371 193 D HA 0.025 4.665 4.640 0.000 0.000 0.256 193 D C 1.420 177.695 176.300 -0.041 0.000 1.193 193 D CA 0.740 54.670 54.000 -0.117 0.000 0.881 193 D CB 1.428 42.161 40.800 -0.111 0.000 1.143 193 D HN 0.365 nan 8.370 nan 0.000 0.473 194 S N 4.040 119.713 115.700 -0.044 0.000 2.469 194 S HA -0.139 4.331 4.470 0.000 0.000 0.238 194 S C 1.495 176.085 174.600 -0.017 0.000 0.998 194 S CA 0.591 58.774 58.200 -0.028 0.000 0.957 194 S CB -0.003 63.179 63.200 -0.030 0.000 0.764 194 S HN 0.537 nan 8.310 nan 0.000 0.514 195 R N 0.892 121.393 120.500 0.003 0.000 2.275 195 R HA 0.266 4.606 4.340 0.000 0.000 0.199 195 R C -0.044 176.261 176.300 0.009 0.000 0.989 195 R CA 0.533 56.623 56.100 -0.017 0.000 1.016 195 R CB -0.167 30.162 30.300 0.049 0.000 0.918 195 R HN 0.504 nan 8.270 nan 0.000 0.473 196 D N 0.134 120.581 120.400 0.079 0.000 2.210 196 D HA 0.039 4.679 4.640 0.000 0.000 0.249 196 D C -0.094 176.267 176.300 0.102 0.000 1.078 196 D CA -0.307 53.776 54.000 0.138 0.000 0.875 196 D CB 1.079 42.017 40.800 0.230 0.000 1.175 196 D HN -0.116 nan 8.370 nan 0.000 0.440 197 D N 2.850 123.341 120.400 0.152 0.000 2.368 197 D HA 0.008 4.648 4.640 0.000 0.000 0.218 197 D C -0.123 176.165 176.300 -0.020 0.000 1.112 197 D CA 0.170 54.202 54.000 0.053 0.000 0.834 197 D CB 0.222 41.020 40.800 -0.003 0.000 0.953 197 D HN 0.493 nan 8.370 nan 0.000 0.505 198 Y N 0.491 120.783 120.300 -0.013 0.000 2.751 198 Y HA 0.123 4.673 4.550 0.000 0.000 0.289 198 Y C 1.865 177.749 175.900 -0.028 0.000 1.110 198 Y CA -0.197 57.889 58.100 -0.022 0.000 1.251 198 Y CB 0.203 38.638 38.460 -0.041 0.000 1.178 198 Y HN -0.174 nan 8.280 nan 0.000 0.540 199 T N -1.310 113.276 114.554 0.053 0.000 2.665 199 T HA -0.277 4.073 4.350 0.000 0.000 0.268 199 T C 2.042 176.717 174.700 -0.041 0.000 1.035 199 T CA 1.920 64.026 62.100 0.010 0.000 1.151 199 T CB -0.104 68.759 68.868 -0.008 0.000 0.862 199 T HN 0.412 nan 8.240 nan 0.000 0.438 200 E N 1.074 121.254 120.200 -0.034 0.000 2.077 200 E HA -0.184 4.167 4.350 0.000 0.000 0.193 200 E C 2.138 178.729 176.600 -0.014 0.000 0.989 200 E CA 1.524 57.907 56.400 -0.028 0.000 0.800 200 E CB -0.400 29.340 29.700 0.067 0.000 0.746 200 E HN 0.741 nan 8.360 nan 0.000 0.452 201 E N -0.202 120.020 120.200 0.036 0.000 2.150 201 E HA 0.005 4.355 4.350 0.000 0.000 0.193 201 E C 2.348 178.970 176.600 0.036 0.000 0.985 201 E CA 1.083 57.529 56.400 0.078 0.000 0.814 201 E CB -0.218 29.594 29.700 0.187 0.000 0.752 201 E HN 0.329 nan 8.360 nan 0.000 0.466 202 R N 0.057 120.566 120.500 0.015 0.000 2.075 202 R HA -0.041 4.300 4.340 0.000 0.000 0.232 202 R C 2.268 178.534 176.300 -0.057 0.000 1.126 202 R CA 0.989 57.078 56.100 -0.018 0.000 0.963 202 R CB -0.359 29.941 30.300 -0.000 0.000 0.858 202 R HN 0.183 nan 8.270 nan 0.000 0.435 203 L N 0.080 121.218 121.223 -0.142 0.000 2.056 203 L HA -0.111 4.229 4.340 0.000 0.000 0.207 203 L C 2.670 179.467 176.870 -0.122 0.000 1.078 203 L CA 1.132 55.823 54.840 -0.249 0.000 0.749 203 L CB -0.543 41.104 42.059 -0.688 0.000 0.901 203 L HN 0.226 nan 8.230 nan 0.000 0.433 204 A N -0.413 122.383 122.820 -0.039 0.000 1.978 204 A HA -0.302 4.018 4.320 0.000 0.000 0.220 204 A C 2.262 179.898 177.584 0.086 0.000 1.170 204 A CA 1.877 53.981 52.037 0.112 0.000 0.636 204 A CB -0.633 18.450 19.000 0.138 0.000 0.810 204 A HN 0.534 nan 8.150 nan 0.000 0.448 205 Q N -0.343 119.483 119.800 0.043 0.000 2.297 205 Q HA -0.087 4.253 4.340 0.000 0.000 0.208 205 Q C 1.176 177.210 176.000 0.057 0.000 0.981 205 Q CA 1.221 57.049 55.803 0.041 0.000 0.876 205 Q CB -0.226 28.517 28.738 0.009 0.000 0.921 205 Q HN 0.699 nan 8.270 nan 0.000 0.446 206 L N 0.788 122.043 121.223 0.053 0.000 2.653 206 L HA 0.137 4.477 4.340 0.000 0.000 0.231 206 L C 0.376 177.335 176.870 0.147 0.000 1.153 206 L CA -0.228 54.648 54.840 0.060 0.000 0.933 206 L CB 0.221 42.267 42.059 -0.022 0.000 1.175 206 L HN 0.065 nan 8.230 nan 0.000 0.473 207 Q N 2.519 122.423 119.800 0.174 0.000 3.026 207 Q HA 0.132 4.472 4.340 0.000 0.000 0.258 207 Q C -0.828 175.287 176.000 0.192 0.000 1.388 207 Q CA 0.269 56.205 55.803 0.221 0.000 1.000 207 Q CB 0.053 28.907 28.738 0.194 0.000 1.634 207 Q HN 0.553 nan 8.270 nan 0.000 0.571 208 D N -2.179 118.361 120.400 0.233 0.000 2.639 208 D HA 0.302 4.942 4.640 0.000 0.000 0.271 208 D C -2.408 174.035 176.300 0.238 0.000 1.254 208 D CA -1.472 52.653 54.000 0.209 0.000 0.810 208 D CB 0.846 41.774 40.800 0.213 0.000 1.351 208 D HN -0.209 nan 8.370 nan 0.000 0.427 209 P HA 0.167 nan 4.420 nan 0.000 0.233 209 P C 0.059 177.269 177.300 -0.150 0.000 1.167 209 P CA 0.641 63.718 63.100 -0.039 0.000 0.770 209 P CB 0.054 31.604 31.700 -0.251 0.000 0.837 210 F N -1.545 118.507 119.950 0.170 0.000 2.557 210 F HA 0.091 4.618 4.527 0.000 0.000 0.278 210 F C 2.381 178.313 175.800 0.219 0.000 1.051 210 F CA 0.350 58.448 58.000 0.164 0.000 1.357 210 F CB -0.872 38.213 39.000 0.142 0.000 1.104 210 F HN -0.311 nan 8.300 nan 0.000 0.654 211 S N 0.943 116.864 115.700 0.369 0.000 2.378 211 S HA -0.246 4.224 4.470 0.000 0.000 0.229 211 S C 1.792 176.541 174.600 0.248 0.000 1.052 211 S CA 2.303 60.657 58.200 0.256 0.000 1.084 211 S CB -0.518 62.770 63.200 0.146 0.000 0.950 211 S HN 0.347 nan 8.310 nan 0.000 0.440 212 L N -1.336 119.951 121.223 0.107 0.000 2.526 212 L HA 0.389 4.729 4.340 0.000 0.000 0.210 212 L C 1.194 177.986 176.870 -0.130 0.000 1.048 212 L CA 0.774 55.587 54.840 -0.046 0.000 0.852 212 L CB -0.378 41.442 42.059 -0.398 0.000 1.128 212 L HN 0.145 nan 8.230 nan 0.000 0.482 213 Y N 0.211 120.535 120.300 0.040 0.000 2.632 213 Y HA 0.097 4.647 4.550 0.000 0.000 0.301 213 Y C 1.828 177.576 175.900 -0.253 0.000 1.172 213 Y CA 0.195 58.246 58.100 -0.082 0.000 1.328 213 Y CB -0.424 38.000 38.460 -0.061 0.000 1.016 213 Y HN 0.102 nan 8.280 nan 0.000 0.529 214 R N -0.639 119.669 120.500 -0.320 0.000 2.275 214 R HA 0.009 4.350 4.340 0.000 0.000 0.199 214 R C 0.487 176.123 176.300 -1.108 0.000 0.989 214 R CA -0.065 55.635 56.100 -0.666 0.000 1.016 214 R CB -0.977 28.895 30.300 -0.713 0.000 0.918 214 R HN 0.252 nan 8.270 nan 0.000 0.473 215 C N 2.761 121.573 119.300 -0.813 0.000 2.651 215 C HA 0.092 4.552 4.460 0.000 0.000 0.410 215 C C 0.930 175.622 174.990 -0.496 0.000 1.372 215 C CA -0.362 58.330 59.018 -0.544 0.000 1.707 215 C CB -0.524 27.133 27.740 -0.140 0.000 2.501 215 C HN 0.440 nan 8.230 nan 0.000 0.598 216 H N 3.489 122.499 119.070 -0.100 0.000 2.469 216 H HA 0.164 4.720 4.556 0.000 0.000 0.286 216 H C 1.074 176.376 175.328 -0.043 0.000 1.106 216 H CA 0.628 56.641 56.048 -0.057 0.000 1.055 216 H CB -0.364 29.366 29.762 -0.054 0.000 1.618 216 H HN 0.929 nan 8.280 nan 0.000 0.559 217 T N 0.684 115.247 114.554 0.015 0.000 4.039 217 T HA -0.176 4.174 4.350 0.000 0.000 0.352 217 T C 1.507 176.207 174.700 -0.001 0.000 0.756 217 T CA 0.630 62.732 62.100 0.002 0.000 1.923 217 T CB -2.093 66.782 68.868 0.012 0.000 1.848 217 T HN 0.436 nan 8.240 nan 0.000 0.835 218 I N -0.291 120.270 120.570 -0.015 0.000 2.439 218 I HA -0.078 4.092 4.170 0.000 0.000 0.251 218 I C 1.731 177.822 176.117 -0.043 0.000 1.139 218 I CA 0.983 62.265 61.300 -0.030 0.000 1.438 218 I CB -0.134 37.827 38.000 -0.065 0.000 1.085 218 I HN 0.446 nan 8.210 nan 0.000 0.427 219 M N -0.362 119.208 119.600 -0.051 0.000 2.872 219 M HA -0.248 4.233 4.480 0.000 0.000 0.200 219 M C 0.692 176.957 176.300 -0.059 0.000 0.582 219 M CA 0.426 55.697 55.300 -0.050 0.000 0.706 219 M CB -2.434 30.145 32.600 -0.034 0.000 2.560 219 M HN 0.294 nan 8.290 nan 0.000 0.476 220 N N 0.380 119.029 118.700 -0.084 0.000 2.244 220 N HA -0.042 4.698 4.740 0.000 0.000 0.183 220 N C 1.690 177.152 175.510 -0.079 0.000 1.016 220 N CA 1.851 54.848 53.050 -0.088 0.000 0.866 220 N CB -0.293 38.109 38.487 -0.142 0.000 0.980 220 N HN 0.847 nan 8.380 nan 0.000 0.430 221 C N -1.157 118.091 119.300 -0.088 0.000 2.413 221 C HA -0.042 4.418 4.460 0.000 0.000 0.277 221 C C 2.514 177.468 174.990 -0.060 0.000 1.228 221 C CA 0.915 59.885 59.018 -0.080 0.000 1.731 221 C CB -1.337 26.353 27.740 -0.083 0.000 2.042 221 C HN 0.279 nan 8.230 nan 0.000 0.468 222 T N 0.572 115.095 114.554 -0.052 0.000 2.821 222 T HA -0.139 4.211 4.350 0.000 0.000 0.267 222 T C 2.112 176.790 174.700 -0.036 0.000 1.046 222 T CA 1.703 63.777 62.100 -0.043 0.000 1.139 222 T CB -0.488 68.357 68.868 -0.039 0.000 0.871 222 T HN 0.698 nan 8.240 nan 0.000 0.454 223 R N 0.423 120.902 120.500 -0.035 0.000 2.096 223 R HA -0.081 4.260 4.340 0.000 0.000 0.235 223 R C 2.335 178.620 176.300 -0.024 0.000 1.127 223 R CA 1.640 57.724 56.100 -0.026 0.000 0.968 223 R CB -0.388 29.897 30.300 -0.024 0.000 0.861 223 R HN 0.207 nan 8.270 nan 0.000 0.440 224 T N -0.529 114.006 114.554 -0.030 0.000 3.065 224 T HA 0.044 4.394 4.350 0.000 0.000 0.252 224 T C 0.374 175.055 174.700 -0.031 0.000 1.099 224 T CA 0.109 62.194 62.100 -0.026 0.000 1.063 224 T CB -0.370 68.482 68.868 -0.026 0.000 0.948 224 T HN 0.390 nan 8.240 nan 0.000 0.506 225 C N 5.064 124.342 119.300 -0.037 0.000 2.601 225 C HA 0.175 4.636 4.460 0.000 0.000 0.405 225 C C -0.351 174.619 174.990 -0.034 0.000 1.441 225 C CA -1.599 57.396 59.018 -0.040 0.000 1.555 225 C CB 0.518 28.232 27.740 -0.043 0.000 2.450 225 C HN 0.400 nan 8.230 nan 0.000 0.614 226 P HA -0.057 nan 4.420 nan 0.000 0.230 226 P C 0.791 178.072 177.300 -0.032 0.000 1.158 226 P CA 1.266 64.349 63.100 -0.029 0.000 0.769 226 P CB 0.036 31.720 31.700 -0.027 0.000 0.807 227 K N -0.802 119.573 120.400 -0.041 0.000 2.374 227 K HA 0.199 4.520 4.320 0.000 0.000 0.196 227 K C 1.262 177.833 176.600 -0.048 0.000 1.023 227 K CA 0.465 56.722 56.287 -0.049 0.000 1.103 227 K CB -0.409 32.052 32.500 -0.065 0.000 0.848 227 K HN 0.195 nan 8.250 nan 0.000 0.528 228 G N 2.083 110.859 108.800 -0.039 0.000 2.198 228 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 228 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 228 G C 0.149 175.025 174.900 -0.039 0.000 1.025 228 G CA 0.296 45.375 45.100 -0.035 0.000 0.769 228 G HN 0.203 nan 8.290 nan 0.000 0.507 229 L N -0.961 120.235 121.223 -0.045 0.000 2.472 229 L HA 0.579 4.919 4.340 0.000 0.000 0.256 229 L C 0.733 177.581 176.870 -0.037 0.000 1.111 229 L CA -1.080 53.733 54.840 -0.045 0.000 0.800 229 L CB 0.749 42.775 42.059 -0.056 0.000 1.286 229 L HN 0.100 nan 8.230 nan 0.000 0.479 230 N N 0.480 119.161 118.700 -0.032 0.000 2.790 230 N HA 0.210 4.950 4.740 0.000 0.000 0.256 230 N C -2.056 173.430 175.510 -0.040 0.000 1.409 230 N CA -1.677 51.352 53.050 -0.034 0.000 0.799 230 N CB 1.056 39.526 38.487 -0.028 0.000 1.170 230 N HN 0.217 nan 8.380 nan 0.000 0.507 231 P HA -0.048 nan 4.420 nan 0.000 0.218 231 P C 1.354 178.614 177.300 -0.067 0.000 1.148 231 P CA 0.879 63.948 63.100 -0.051 0.000 0.822 231 P CB 0.229 31.898 31.700 -0.053 0.000 0.784 232 G N 0.811 109.575 108.800 -0.061 0.000 2.418 232 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 232 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 232 G C 1.742 176.594 174.900 -0.080 0.000 1.158 232 G CA 0.959 46.022 45.100 -0.062 0.000 0.771 232 G HN 0.316 nan 8.290 nan 0.000 0.545 233 K N 0.563 120.915 120.400 -0.079 0.000 2.097 233 K HA 0.089 4.409 4.320 0.000 0.000 0.205 233 K C 2.765 179.256 176.600 -0.180 0.000 1.050 233 K CA 1.193 57.422 56.287 -0.097 0.000 0.938 233 K CB -0.304 32.158 32.500 -0.063 0.000 0.718 233 K HN 0.196 nan 8.250 nan 0.000 0.442 234 A N 1.326 124.027 122.820 -0.198 0.000 1.933 234 A HA -0.131 4.189 4.320 0.000 0.000 0.218 234 A C 2.062 179.379 177.584 -0.446 0.000 1.175 234 A CA 1.400 53.196 52.037 -0.401 0.000 0.628 234 A CB -0.537 18.361 19.000 -0.170 0.000 0.814 234 A HN 0.356 nan 8.150 nan 0.000 0.444 235 I N -0.326 120.104 120.570 -0.233 0.000 2.226 235 I HA -0.284 3.886 4.170 0.000 0.000 0.245 235 I C 2.951 178.959 176.117 -0.183 0.000 1.100 235 I CA 1.008 62.201 61.300 -0.178 0.000 1.374 235 I CB -0.280 37.663 38.000 -0.095 0.000 1.057 235 I HN 0.368 nan 8.210 nan 0.000 0.413 236 A N 0.330 123.053 122.820 -0.162 0.000 1.933 236 A HA -0.194 4.126 4.320 0.000 0.000 0.218 236 A C 2.211 179.705 177.584 -0.150 0.000 1.175 236 A CA 1.456 53.423 52.037 -0.118 0.000 0.628 236 A CB -0.400 18.550 19.000 -0.085 0.000 0.814 236 A HN 0.355 nan 8.150 nan 0.000 0.444 237 E N -0.011 120.022 120.200 -0.277 0.000 2.110 237 E HA -0.144 4.207 4.350 0.000 0.000 0.193 237 E C 1.977 178.443 176.600 -0.222 0.000 0.988 237 E CA 1.082 57.305 56.400 -0.294 0.000 0.804 237 E CB -0.397 28.958 29.700 -0.575 0.000 0.745 237 E HN 0.750 nan 8.360 nan 0.000 0.458 238 I N 1.064 121.455 120.570 -0.297 0.000 2.226 238 I HA -0.266 3.905 4.170 0.000 0.000 0.245 238 I C 2.355 178.441 176.117 -0.052 0.000 1.100 238 I CA 1.152 62.386 61.300 -0.110 0.000 1.374 238 I CB -0.187 37.746 38.000 -0.111 0.000 1.057 238 I HN 0.009 nan 8.210 nan 0.000 0.413 239 K N 0.929 121.290 120.400 -0.064 0.000 2.103 239 K HA -0.191 4.130 4.320 0.000 0.000 0.207 239 K C 2.093 178.737 176.600 0.074 0.000 1.048 239 K CA 1.369 57.670 56.287 0.023 0.000 0.930 239 K CB -0.084 32.442 32.500 0.043 0.000 0.716 239 K HN 0.288 nan 8.250 nan 0.000 0.444 240 K N 0.357 120.779 120.400 0.036 0.000 2.057 240 K HA -0.064 4.256 4.320 0.000 0.000 0.206 240 K C 2.129 178.784 176.600 0.091 0.000 1.050 240 K CA 1.431 57.753 56.287 0.059 0.000 0.935 240 K CB -0.074 32.447 32.500 0.035 0.000 0.715 240 K HN 0.117 nan 8.250 nan 0.000 0.439 241 M N 0.152 119.803 119.600 0.085 0.000 2.159 241 M HA -0.124 4.356 4.480 0.000 0.000 0.263 241 M C 2.196 178.602 176.300 0.177 0.000 1.063 241 M CA 1.269 56.634 55.300 0.109 0.000 1.110 241 M CB -0.175 32.469 32.600 0.072 0.000 1.374 241 M HN 0.118 nan 8.290 nan 0.000 0.411 242 M N -0.094 119.601 119.600 0.158 0.000 2.149 242 M HA -0.125 4.355 4.480 0.000 0.000 0.261 242 M C 2.376 178.915 176.300 0.398 0.000 1.064 242 M CA 1.651 57.132 55.300 0.301 0.000 1.102 242 M CB -1.236 31.522 32.600 0.264 0.000 1.369 242 M HN 0.348 nan 8.290 nan 0.000 0.408 243 A N -0.173 122.793 122.820 0.243 0.000 2.066 243 A HA -0.060 4.260 4.320 0.000 0.000 0.218 243 A C 2.125 179.786 177.584 0.127 0.000 1.157 243 A CA 1.887 54.021 52.037 0.161 0.000 0.670 243 A CB -0.658 18.410 19.000 0.114 0.000 0.804 243 A HN 0.602 nan 8.150 nan 0.000 0.453 244 T N -3.822 110.834 114.554 0.170 0.000 2.971 244 T HA 0.215 4.565 4.350 0.000 0.000 0.252 244 T C 0.659 175.447 174.700 0.146 0.000 1.022 244 T CA 0.075 62.248 62.100 0.121 0.000 0.980 244 T CB -0.680 68.248 68.868 0.099 0.000 1.044 244 T HN 0.507 nan 8.240 nan 0.000 0.501 245 Y N 2.189 122.512 120.300 0.039 0.000 2.550 245 Y HA 0.545 5.095 4.550 0.000 0.000 0.343 245 Y C 0.277 176.192 175.900 0.025 0.000 1.245 245 Y CA -1.121 56.998 58.100 0.032 0.000 1.462 245 Y CB 0.577 39.060 38.460 0.038 0.000 1.340 245 Y HN -0.120 nan 8.280 nan 0.000 0.604 246 K N 0.000 120.426 120.400 0.043 0.000 2.780 246 K HA 0.000 4.320 4.320 0.000 0.000 0.191 246 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 246 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543