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 2voo_1_B DATA FIRST_RESID 9 DATA SEQUENCE KMAALEAKIC HQIEYYFGDF NLPRDKFLKE QIKLDEGWVP LEIMIKFNRL DATA SEQUENCE NRLTTDFNVI VEALSKSKAE LMEISEDKTK IRRSPSKPLP EVTDEYKNDV DATA SEQUENCE KNRSVYIKGF PTDATLDDIK EWLEDKGQVL NIQMRRTLHK AFKGSIFVVF DATA SEQUENCE DSIESAKKFV ETPGQKYKET DLLILFK 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.600 176.600 -0.001 0.000 0.988 9 K CA 0.000 56.287 56.287 0.000 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 10 M N 2.538 122.137 119.600 -0.002 0.000 2.625 10 M HA 0.265 4.752 4.480 0.013 0.000 0.396 10 M C 0.931 177.225 176.300 -0.011 0.000 1.174 10 M CA -0.077 55.220 55.300 -0.004 0.000 0.898 10 M CB 1.171 33.770 32.600 -0.001 0.000 1.450 10 M HN 0.672 nan 8.290 nan 0.000 0.522 11 A N 1.050 123.863 122.820 -0.011 0.000 1.873 11 A HA -0.115 4.213 4.320 0.013 0.000 0.218 11 A C 2.308 179.875 177.584 -0.027 0.000 1.193 11 A CA 2.496 54.522 52.037 -0.018 0.000 0.629 11 A CB -0.682 18.312 19.000 -0.011 0.000 0.826 11 A HN 0.534 nan 8.150 nan 0.000 0.447 12 A N -0.653 122.157 122.820 -0.017 0.000 1.877 12 A HA -0.052 4.276 4.320 0.013 0.000 0.216 12 A C 2.186 179.753 177.584 -0.029 0.000 1.186 12 A CA 1.873 53.899 52.037 -0.018 0.000 0.620 12 A CB -0.724 18.273 19.000 -0.004 0.000 0.822 12 A HN 0.852 nan 8.150 nan 0.000 0.443 13 L N 0.276 121.487 121.223 -0.020 0.000 2.017 13 L HA -0.168 4.180 4.340 0.013 0.000 0.208 13 L C 2.174 179.021 176.870 -0.038 0.000 1.073 13 L CA 2.547 57.375 54.840 -0.019 0.000 0.745 13 L CB -0.778 41.277 42.059 -0.005 0.000 0.894 13 L HN 0.529 nan 8.230 nan 0.000 0.432 14 E N -0.263 119.912 120.200 -0.042 0.000 2.153 14 E HA -0.215 4.142 4.350 0.013 0.000 0.194 14 E C 2.106 178.635 176.600 -0.118 0.000 0.988 14 E CA 1.059 57.425 56.400 -0.057 0.000 0.811 14 E CB -0.293 29.381 29.700 -0.042 0.000 0.746 14 E HN 0.693 nan 8.360 nan 0.000 0.466 15 A N 1.755 124.485 122.820 -0.150 0.000 1.930 15 A HA -0.175 4.152 4.320 0.013 0.000 0.217 15 A C 1.988 179.303 177.584 -0.447 0.000 1.175 15 A CA 1.177 53.026 52.037 -0.313 0.000 0.627 15 A CB -0.180 18.694 19.000 -0.210 0.000 0.815 15 A HN 0.029 nan 8.150 nan 0.000 0.443 16 K N -0.484 119.801 120.400 -0.191 0.000 2.097 16 K HA -0.023 4.304 4.320 0.013 0.000 0.205 16 K C 1.778 178.328 176.600 -0.082 0.000 1.050 16 K CA 1.381 57.613 56.287 -0.091 0.000 0.938 16 K CB -0.329 32.157 32.500 -0.023 0.000 0.718 16 K HN 0.522 nan 8.250 nan 0.000 0.442 17 I N 0.695 121.218 120.570 -0.079 0.000 2.226 17 I HA -0.364 3.814 4.170 0.013 0.000 0.245 17 I C 2.477 178.560 176.117 -0.058 0.000 1.100 17 I CA 0.944 62.220 61.300 -0.041 0.000 1.374 17 I CB -0.322 37.667 38.000 -0.018 0.000 1.057 17 I HN 0.253 nan 8.210 nan 0.000 0.413 18 C N 0.132 119.359 119.300 -0.121 0.000 2.413 18 C HA -0.215 4.252 4.460 0.013 0.000 0.277 18 C C 2.701 177.688 174.990 -0.005 0.000 1.228 18 C CA 1.167 60.128 59.018 -0.095 0.000 1.731 18 C CB -1.525 26.118 27.740 -0.161 0.000 2.042 18 C HN 0.509 nan 8.230 nan 0.000 0.468 19 H N -0.590 118.471 119.070 -0.015 0.000 2.352 19 H HA -0.211 4.351 4.556 0.010 0.000 0.299 19 H C 2.326 177.630 175.328 -0.039 0.000 1.097 19 H CA 1.644 57.683 56.048 -0.015 0.000 1.311 19 H CB -0.109 29.638 29.762 -0.025 0.000 1.377 19 H HN 0.398 nan 8.280 nan 0.000 0.504 20 Q N 1.182 120.993 119.800 0.019 0.000 2.046 20 Q HA -0.095 4.253 4.340 0.013 0.000 0.200 20 Q C 2.174 177.968 176.000 -0.344 0.000 0.975 20 Q CA 1.389 57.086 55.803 -0.177 0.000 0.836 20 Q CB -0.212 28.430 28.738 -0.160 0.000 0.896 20 Q HN 0.512 nan 8.270 nan 0.000 0.428 21 I N 0.224 120.725 120.570 -0.115 0.000 2.252 21 I HA -0.238 3.940 4.170 0.013 0.000 0.245 21 I C 1.915 178.132 176.117 0.166 0.000 1.102 21 I CA 1.396 62.730 61.300 0.056 0.000 1.385 21 I CB -0.305 37.748 38.000 0.087 0.000 1.064 21 I HN 0.302 nan 8.210 nan 0.000 0.414 22 E N -0.162 120.103 120.200 0.108 0.000 2.265 22 E HA -0.254 4.104 4.350 0.013 0.000 0.196 22 E C 1.868 178.563 176.600 0.158 0.000 0.996 22 E CA 1.009 57.492 56.400 0.138 0.000 0.832 22 E CB -0.096 29.674 29.700 0.117 0.000 0.756 22 E HN 0.524 nan 8.360 nan 0.000 0.491 23 Y N -0.001 120.308 120.300 0.016 0.000 2.206 23 Y HA -0.199 4.361 4.550 0.017 0.000 0.292 23 Y C 1.608 177.597 175.900 0.147 0.000 1.123 23 Y CA 1.384 59.500 58.100 0.027 0.000 1.142 23 Y CB -0.311 38.100 38.460 -0.083 0.000 1.006 23 Y HN 0.045 nan 8.280 nan 0.000 0.518 24 Y N -1.476 118.899 120.300 0.125 0.000 2.128 24 Y HA -0.283 4.274 4.550 0.011 0.000 0.284 24 Y C 1.687 177.484 175.900 -0.171 0.000 1.154 24 Y CA 1.066 59.162 58.100 -0.007 0.000 1.149 24 Y CB -0.540 37.947 38.460 0.047 0.000 0.976 24 Y HN 0.034 nan 8.280 nan 0.000 0.505 25 F N 0.253 120.265 119.950 0.102 0.000 2.773 25 F HA 0.194 4.728 4.527 0.011 0.000 0.304 25 F C 1.487 177.267 175.800 -0.032 0.000 1.129 25 F CA -0.223 57.789 58.000 0.020 0.000 1.378 25 F CB -0.555 38.449 39.000 0.007 0.000 1.095 25 F HN -0.154 nan 8.300 nan 0.000 0.565 26 G N -0.360 108.472 108.800 0.053 0.000 2.616 26 G HA2 0.025 3.993 3.960 0.013 0.000 0.268 26 G HA3 0.025 3.993 3.960 0.013 0.000 0.268 26 G C 0.417 175.319 174.900 0.003 0.000 1.213 26 G CA -0.363 44.747 45.100 0.018 0.000 0.926 26 G HN 0.039 nan 8.290 nan 0.000 0.523 27 D N -0.699 119.733 120.400 0.054 0.000 2.182 27 D HA -0.128 4.520 4.640 0.013 0.000 0.201 27 D C 1.762 178.113 176.300 0.085 0.000 0.986 27 D CA 0.922 54.965 54.000 0.071 0.000 0.847 27 D CB -0.065 40.819 40.800 0.139 0.000 0.942 27 D HN 0.280 nan 8.370 nan 0.000 0.467 28 F N 0.891 120.833 119.950 -0.014 0.000 2.123 28 F HA -0.012 4.522 4.527 0.013 0.000 0.289 28 F C 2.021 177.780 175.800 -0.067 0.000 1.099 28 F CA 1.015 59.013 58.000 -0.003 0.000 1.234 28 F CB -0.184 38.835 39.000 0.032 0.000 1.034 28 F HN -0.143 nan 8.300 nan 0.000 0.479 29 N N 0.612 119.233 118.700 -0.132 0.000 2.135 29 N HA -0.165 4.582 4.740 0.013 0.000 0.186 29 N C 2.055 177.465 175.510 -0.167 0.000 1.027 29 N CA 1.215 54.149 53.050 -0.193 0.000 0.849 29 N CB -0.335 37.909 38.487 -0.405 0.000 1.002 29 N HN 0.330 nan 8.380 nan 0.000 0.425 30 L N 2.094 123.226 121.223 -0.151 0.000 2.043 30 L HA -0.068 4.280 4.340 0.013 0.000 0.212 30 L C -1.035 175.763 176.870 -0.120 0.000 1.075 30 L CA 1.935 56.699 54.840 -0.126 0.000 0.752 30 L CB -1.510 40.496 42.059 -0.089 0.000 0.891 30 L HN 0.151 nan 8.230 nan 0.000 0.432 31 P HA -0.122 nan 4.420 nan 0.000 0.223 31 P C 0.590 177.812 177.300 -0.129 0.000 1.151 31 P CA 1.286 64.310 63.100 -0.127 0.000 0.787 31 P CB -0.088 31.530 31.700 -0.137 0.000 0.788 32 R N -2.026 118.381 120.500 -0.155 0.000 2.509 32 R HA 0.222 4.569 4.340 0.013 0.000 0.300 32 R C -0.031 176.229 176.300 -0.066 0.000 0.985 32 R CA -0.138 55.889 56.100 -0.120 0.000 1.092 32 R CB -0.196 30.003 30.300 -0.169 0.000 1.237 32 R HN -0.085 nan 8.270 nan 0.000 0.546 33 D N 2.405 122.766 120.400 -0.064 0.000 2.456 33 D HA 0.077 4.725 4.640 0.013 0.000 0.219 33 D C 0.319 176.604 176.300 -0.025 0.000 1.126 33 D CA -0.109 53.873 54.000 -0.030 0.000 0.890 33 D CB 1.409 42.190 40.800 -0.033 0.000 1.025 33 D HN 0.151 nan 8.370 nan 0.000 0.511 34 K N 3.189 123.586 120.400 -0.004 0.000 2.009 34 K HA -0.215 4.113 4.320 0.013 0.000 0.210 34 K C 1.727 178.337 176.600 0.016 0.000 1.049 34 K CA 1.083 57.371 56.287 0.000 0.000 0.929 34 K CB -0.151 32.358 32.500 0.014 0.000 0.714 34 K HN 0.360 nan 8.250 nan 0.000 0.440 35 F N 1.477 121.368 119.950 -0.098 0.000 2.069 35 F HA -0.233 4.303 4.527 0.014 0.000 0.298 35 F C 1.974 177.730 175.800 -0.074 0.000 1.113 35 F CA 1.276 59.214 58.000 -0.104 0.000 1.214 35 F CB -0.468 38.423 39.000 -0.182 0.000 0.978 35 F HN 0.074 nan 8.300 nan 0.000 0.474 36 L N 0.944 122.144 121.223 -0.038 0.000 2.046 36 L HA -0.168 4.180 4.340 0.013 0.000 0.208 36 L C 2.221 178.977 176.870 -0.190 0.000 1.077 36 L CA 1.871 56.631 54.840 -0.132 0.000 0.747 36 L CB -1.006 40.985 42.059 -0.113 0.000 0.896 36 L HN 0.078 nan 8.230 nan 0.000 0.432 37 K N -0.510 119.806 120.400 -0.140 0.000 2.152 37 K HA -0.196 4.131 4.320 0.013 0.000 0.206 37 K C 1.940 178.463 176.600 -0.129 0.000 1.048 37 K CA 1.780 57.997 56.287 -0.117 0.000 0.933 37 K CB -0.132 32.315 32.500 -0.087 0.000 0.721 37 K HN 0.469 nan 8.250 nan 0.000 0.447 38 E N 0.316 120.411 120.200 -0.175 0.000 2.047 38 E HA -0.169 4.188 4.350 0.013 0.000 0.191 38 E C 2.156 178.631 176.600 -0.207 0.000 0.987 38 E CA 0.835 57.124 56.400 -0.185 0.000 0.799 38 E CB 0.110 29.678 29.700 -0.220 0.000 0.752 38 E HN 0.223 nan 8.360 nan 0.000 0.449 39 Q N 0.436 120.050 119.800 -0.310 0.000 2.124 39 Q HA -0.125 4.223 4.340 0.013 0.000 0.202 39 Q C 2.231 178.177 176.000 -0.089 0.000 0.977 39 Q CA 1.090 56.756 55.803 -0.229 0.000 0.850 39 Q CB -0.296 28.282 28.738 -0.266 0.000 0.901 39 Q HN 0.414 nan 8.270 nan 0.000 0.429 40 I N 0.712 121.236 120.570 -0.077 0.000 2.700 40 I HA -0.224 3.954 4.170 0.013 0.000 0.261 40 I C 1.781 177.877 176.117 -0.035 0.000 1.219 40 I CA 1.007 62.291 61.300 -0.026 0.000 1.463 40 I CB -0.051 37.934 38.000 -0.025 0.000 1.092 40 I HN 0.144 nan 8.210 nan 0.000 0.452 41 K N 0.262 120.633 120.400 -0.049 0.000 2.379 41 K HA 0.119 4.447 4.320 0.013 0.000 0.194 41 K C 1.847 178.435 176.600 -0.020 0.000 1.031 41 K CA 0.456 56.721 56.287 -0.037 0.000 1.037 41 K CB 0.282 32.754 32.500 -0.045 0.000 0.824 41 K HN 0.314 nan 8.250 nan 0.000 0.516 42 L N 0.418 121.632 121.223 -0.016 0.000 2.156 42 L HA -0.054 4.293 4.340 0.013 0.000 0.208 42 L C 0.738 177.631 176.870 0.038 0.000 1.095 42 L CA 0.898 55.740 54.840 0.003 0.000 0.770 42 L CB 0.034 42.090 42.059 -0.005 0.000 0.914 42 L HN 0.083 nan 8.230 nan 0.000 0.439 43 D N -0.181 120.259 120.400 0.068 0.000 3.060 43 D HA 0.115 4.762 4.640 0.013 0.000 0.326 43 D C -0.352 176.047 176.300 0.165 0.000 1.253 43 D CA -0.284 53.797 54.000 0.135 0.000 0.737 43 D CB 0.046 40.960 40.800 0.190 0.000 1.260 43 D HN 0.114 nan 8.370 nan 0.000 0.542 44 E N -0.169 120.067 120.200 0.060 0.000 2.440 44 E HA -0.263 4.095 4.350 0.013 0.000 0.246 44 E C 1.033 177.524 176.600 -0.182 0.000 1.165 44 E CA 0.745 57.133 56.400 -0.021 0.000 0.726 44 E CB -1.193 28.530 29.700 0.039 0.000 1.271 44 E HN 0.705 nan 8.360 nan 0.000 0.397 45 G N -1.264 107.458 108.800 -0.130 0.000 2.284 45 G HA2 -0.325 3.642 3.960 0.013 0.000 0.230 45 G HA3 -0.325 3.642 3.960 0.013 0.000 0.230 45 G C 0.019 174.830 174.900 -0.149 0.000 1.021 45 G CA -0.085 44.898 45.100 -0.194 0.000 0.619 45 G HN 0.261 nan 8.290 nan 0.000 0.510 46 W N 0.851 122.156 121.300 0.007 0.000 2.264 46 W HA 0.489 5.156 4.660 0.011 0.000 0.331 46 W C 0.274 176.803 176.519 0.018 0.000 1.364 46 W CA -0.491 56.850 57.345 -0.006 0.000 1.253 46 W CB 0.933 30.378 29.460 -0.024 0.000 1.215 46 W HN 0.155 nan 8.180 nan 0.000 0.561 47 V N 5.482 125.575 119.914 0.299 0.000 2.483 47 V HA 0.280 4.408 4.120 0.013 0.000 0.297 47 V C -2.035 174.140 176.094 0.135 0.000 1.027 47 V CA -2.551 59.870 62.300 0.202 0.000 0.855 47 V CB 1.739 33.712 31.823 0.250 0.000 0.995 47 V HN 0.290 nan 8.190 nan 0.000 0.424 48 P HA 0.180 nan 4.420 nan 0.000 0.267 48 P C 1.023 178.282 177.300 -0.068 0.000 1.200 48 P CA 0.049 63.144 63.100 -0.008 0.000 0.772 48 P CB 0.713 32.424 31.700 0.019 0.000 0.855 49 L N 1.760 122.817 121.223 -0.277 0.000 2.191 49 L HA -0.195 4.153 4.340 0.013 0.000 0.212 49 L C 1.977 178.702 176.870 -0.242 0.000 1.103 49 L CA 1.588 56.150 54.840 -0.464 0.000 0.769 49 L CB -0.569 40.782 42.059 -1.180 0.000 0.908 49 L HN 0.466 nan 8.230 nan 0.000 0.438 50 E N 0.314 120.477 120.200 -0.062 0.000 2.118 50 E HA -0.211 4.147 4.350 0.013 0.000 0.195 50 E C 2.180 178.908 176.600 0.213 0.000 0.992 50 E CA 1.226 57.776 56.400 0.251 0.000 0.804 50 E CB -0.015 29.822 29.700 0.228 0.000 0.741 50 E HN 0.477 nan 8.360 nan 0.000 0.458 51 I N -0.029 120.646 120.570 0.176 0.000 2.406 51 I HA -0.190 3.987 4.170 0.013 0.000 0.249 51 I C 1.975 178.302 176.117 0.351 0.000 1.122 51 I CA 0.459 61.924 61.300 0.275 0.000 1.431 51 I CB -0.093 38.073 38.000 0.277 0.000 1.087 51 I HN 0.178 nan 8.210 nan 0.000 0.424 52 M N 0.724 120.432 119.600 0.180 0.000 2.159 52 M HA -0.129 4.358 4.480 0.013 0.000 0.263 52 M C 2.366 178.779 176.300 0.190 0.000 1.063 52 M CA 1.721 57.038 55.300 0.028 0.000 1.110 52 M CB -0.987 31.577 32.600 -0.059 0.000 1.374 52 M HN 0.316 nan 8.290 nan 0.000 0.411 53 I N -2.840 117.874 120.570 0.240 0.000 3.334 53 I HA -0.115 4.062 4.170 0.013 0.000 0.282 53 I C 1.581 177.850 176.117 0.253 0.000 1.313 53 I CA 0.782 62.239 61.300 0.261 0.000 1.396 53 I CB -0.484 37.694 38.000 0.297 0.000 1.054 53 I HN 0.134 nan 8.210 nan 0.000 0.495 54 K N 0.616 121.198 120.400 0.303 0.000 2.361 54 K HA 0.151 4.479 4.320 0.013 0.000 0.196 54 K C -0.079 176.610 176.600 0.148 0.000 1.039 54 K CA 0.167 56.565 56.287 0.185 0.000 1.001 54 K CB 0.094 32.667 32.500 0.122 0.000 0.795 54 K HN 0.136 nan 8.250 nan 0.000 0.495 55 F N 2.847 122.785 119.950 -0.020 0.000 2.533 55 F HA -0.008 4.525 4.527 0.009 0.000 0.378 55 F C 1.219 177.044 175.800 0.042 0.000 1.070 55 F CA -0.438 57.518 58.000 -0.074 0.000 1.172 55 F CB 0.078 38.971 39.000 -0.178 0.000 1.085 55 F HN -0.028 nan 8.300 nan 0.000 0.552 56 N N 2.887 121.660 118.700 0.121 0.000 2.058 56 N HA -0.268 4.480 4.740 0.013 0.000 0.200 56 N C 1.821 177.434 175.510 0.171 0.000 1.033 56 N CA 1.917 55.033 53.050 0.111 0.000 0.880 56 N CB -0.281 38.235 38.487 0.048 0.000 1.069 56 N HN 0.520 nan 8.380 nan 0.000 0.461 57 R N -0.263 120.382 120.500 0.240 0.000 2.120 57 R HA -0.056 4.292 4.340 0.013 0.000 0.234 57 R C 2.081 178.507 176.300 0.211 0.000 1.123 57 R CA 0.736 56.960 56.100 0.206 0.000 0.975 57 R CB -0.450 29.971 30.300 0.202 0.000 0.866 57 R HN 0.205 nan 8.270 nan 0.000 0.446 58 L N 1.476 122.895 121.223 0.327 0.000 2.072 58 L HA -0.119 4.229 4.340 0.013 0.000 0.205 58 L C 1.944 178.926 176.870 0.186 0.000 1.079 58 L CA 1.715 56.708 54.840 0.255 0.000 0.752 58 L CB -0.786 41.478 42.059 0.342 0.000 0.906 58 L HN 0.138 nan 8.230 nan 0.000 0.436 59 N N 0.410 119.227 118.700 0.196 0.000 2.094 59 N HA -0.263 4.484 4.740 0.013 0.000 0.191 59 N C 1.963 177.534 175.510 0.101 0.000 1.023 59 N CA 1.764 54.900 53.050 0.144 0.000 0.857 59 N CB -0.031 38.534 38.487 0.131 0.000 1.013 59 N HN 0.451 nan 8.380 nan 0.000 0.426 60 R N 0.139 120.695 120.500 0.093 0.000 2.120 60 R HA 0.003 4.350 4.340 0.013 0.000 0.234 60 R C 2.394 178.727 176.300 0.055 0.000 1.123 60 R CA 0.760 56.898 56.100 0.063 0.000 0.975 60 R CB -0.123 30.210 30.300 0.055 0.000 0.866 60 R HN 0.289 nan 8.270 nan 0.000 0.446 61 L N -0.915 120.347 121.223 0.066 0.000 2.049 61 L HA 0.022 4.369 4.340 0.013 0.000 0.203 61 L C 1.105 178.006 176.870 0.052 0.000 1.074 61 L CA 0.904 55.774 54.840 0.051 0.000 0.749 61 L CB -0.043 42.047 42.059 0.052 0.000 0.907 61 L HN 0.143 nan 8.230 nan 0.000 0.439 62 T N -2.580 112.017 114.554 0.071 0.000 2.843 62 T HA 0.171 4.529 4.350 0.013 0.000 0.337 62 T C 0.009 174.769 174.700 0.100 0.000 1.754 62 T CA 0.038 62.180 62.100 0.069 0.000 1.052 62 T CB 1.196 70.100 68.868 0.061 0.000 1.588 62 T HN 0.180 nan 8.240 nan 0.000 0.493 63 T N -0.979 113.627 114.554 0.087 0.000 3.040 63 T HA 0.296 4.654 4.350 0.013 0.000 0.266 63 T C 0.206 174.967 174.700 0.100 0.000 1.005 63 T CA -0.138 62.032 62.100 0.118 0.000 0.906 63 T CB 0.110 69.013 68.868 0.060 0.000 1.082 63 T HN 0.509 nan 8.240 nan 0.000 0.531 64 D N 1.431 121.877 120.400 0.077 0.000 2.349 64 D HA 0.079 4.726 4.640 0.013 0.000 0.266 64 D C 0.442 176.871 176.300 0.216 0.000 1.293 64 D CA -0.699 53.334 54.000 0.056 0.000 0.926 64 D CB 0.088 40.910 40.800 0.038 0.000 1.090 64 D HN 0.018 nan 8.370 nan 0.000 0.502 65 F N 2.900 122.861 119.950 0.019 0.000 2.161 65 F HA -0.183 4.351 4.527 0.011 0.000 0.300 65 F C 2.103 177.908 175.800 0.008 0.000 1.089 65 F CA 0.678 58.687 58.000 0.016 0.000 1.282 65 F CB -0.775 38.232 39.000 0.013 0.000 1.010 65 F HN 0.453 nan 8.300 nan 0.000 0.485 66 N N 0.263 119.082 118.700 0.198 0.000 2.188 66 N HA -0.111 4.636 4.740 0.013 0.000 0.184 66 N C 2.147 177.701 175.510 0.073 0.000 1.018 66 N CA 1.107 54.220 53.050 0.105 0.000 0.858 66 N CB -0.512 38.015 38.487 0.066 0.000 0.989 66 N HN 0.146 nan 8.380 nan 0.000 0.426 67 V N 1.754 121.713 119.914 0.075 0.000 2.379 67 V HA -0.118 4.010 4.120 0.013 0.000 0.245 67 V C 2.311 178.434 176.094 0.047 0.000 1.044 67 V CA 1.003 63.334 62.300 0.050 0.000 1.036 67 V CB -0.335 31.516 31.823 0.046 0.000 0.664 67 V HN 0.168 nan 8.190 nan 0.000 0.453 68 I N -0.300 120.315 120.570 0.074 0.000 2.179 68 I HA -0.218 3.960 4.170 0.013 0.000 0.242 68 I C 2.393 178.523 176.117 0.021 0.000 1.088 68 I CA 1.296 62.627 61.300 0.051 0.000 1.357 68 I CB -0.428 37.616 38.000 0.074 0.000 1.051 68 I HN 0.133 nan 8.210 nan 0.000 0.409 69 V N 0.659 120.590 119.914 0.027 0.000 2.295 69 V HA -0.314 3.814 4.120 0.013 0.000 0.246 69 V C 2.499 178.595 176.094 0.004 0.000 1.049 69 V CA 2.241 64.545 62.300 0.006 0.000 1.024 69 V CB -0.647 31.183 31.823 0.012 0.000 0.648 69 V HN 0.495 nan 8.190 nan 0.000 0.447 70 E N 0.143 120.350 120.200 0.012 0.000 2.085 70 E HA -0.243 4.115 4.350 0.013 0.000 0.194 70 E C 2.215 178.812 176.600 -0.005 0.000 0.994 70 E CA 1.413 57.816 56.400 0.004 0.000 0.801 70 E CB -0.247 29.458 29.700 0.008 0.000 0.743 70 E HN 0.562 nan 8.360 nan 0.000 0.453 71 A N 1.185 124.001 122.820 -0.007 0.000 1.851 71 A HA -0.199 4.129 4.320 0.013 0.000 0.216 71 A C 2.233 179.799 177.584 -0.030 0.000 1.195 71 A CA 1.602 53.625 52.037 -0.023 0.000 0.622 71 A CB -0.901 18.084 19.000 -0.025 0.000 0.831 71 A HN 0.342 nan 8.150 nan 0.000 0.444 72 L N -0.175 121.032 121.223 -0.026 0.000 2.191 72 L HA -0.150 4.198 4.340 0.013 0.000 0.212 72 L C 2.685 179.542 176.870 -0.023 0.000 1.103 72 L CA 1.263 56.085 54.840 -0.031 0.000 0.769 72 L CB -0.422 41.614 42.059 -0.038 0.000 0.908 72 L HN 0.321 nan 8.230 nan 0.000 0.438 73 S N -0.222 115.469 115.700 -0.015 0.000 2.419 73 S HA -0.134 4.343 4.470 0.013 0.000 0.233 73 S C 1.582 176.176 174.600 -0.009 0.000 1.016 73 S CA 1.212 59.406 58.200 -0.009 0.000 0.974 73 S CB -0.080 63.117 63.200 -0.005 0.000 0.786 73 S HN 0.435 nan 8.310 nan 0.000 0.492 74 K N 1.025 121.417 120.400 -0.014 0.000 2.373 74 K HA 0.233 4.561 4.320 0.013 0.000 0.202 74 K C 0.381 176.973 176.600 -0.013 0.000 1.025 74 K CA -0.126 56.154 56.287 -0.012 0.000 1.115 74 K CB 0.596 33.087 32.500 -0.014 0.000 0.858 74 K HN 0.102 nan 8.250 nan 0.000 0.525 75 S N 1.164 116.855 115.700 -0.015 0.000 2.562 75 S HA 0.044 4.522 4.470 0.013 0.000 0.281 75 S C 1.050 175.654 174.600 0.007 0.000 1.333 75 S CA -0.197 57.998 58.200 -0.007 0.000 1.052 75 S CB 0.613 63.809 63.200 -0.008 0.000 0.884 75 S HN 0.066 nan 8.310 nan 0.000 0.506 76 K N 3.296 123.710 120.400 0.023 0.000 2.314 76 K HA 0.167 4.495 4.320 0.013 0.000 0.198 76 K C 2.038 178.655 176.600 0.029 0.000 1.045 76 K CA 0.991 57.294 56.287 0.026 0.000 0.988 76 K CB -0.659 31.862 32.500 0.036 0.000 0.783 76 K HN 0.663 nan 8.250 nan 0.000 0.484 77 A N 1.400 124.243 122.820 0.038 0.000 1.930 77 A HA -0.127 4.200 4.320 0.013 0.000 0.217 77 A C 0.359 177.952 177.584 0.016 0.000 1.175 77 A CA 0.945 53.004 52.037 0.036 0.000 0.627 77 A CB -0.237 18.795 19.000 0.053 0.000 0.815 77 A HN 0.468 nan 8.150 nan 0.000 0.443 78 E N -2.376 117.827 120.200 0.005 0.000 2.389 78 E HA -0.242 4.116 4.350 0.013 0.000 0.243 78 E C 0.474 177.062 176.600 -0.021 0.000 1.154 78 E CA 0.545 56.939 56.400 -0.009 0.000 0.723 78 E CB -1.871 27.826 29.700 -0.005 0.000 1.261 78 E HN 0.561 nan 8.360 nan 0.000 0.390 79 L N -0.651 120.556 121.223 -0.026 0.000 2.202 79 L HA 0.104 4.451 4.340 0.013 0.000 0.205 79 L C 0.868 177.680 176.870 -0.097 0.000 1.083 79 L CA 1.270 56.086 54.840 -0.041 0.000 0.790 79 L CB 0.317 42.368 42.059 -0.012 0.000 0.942 79 L HN 0.110 nan 8.230 nan 0.000 0.452 80 M N 0.654 120.184 119.600 -0.117 0.000 2.314 80 M HA 0.327 4.814 4.480 0.013 0.000 0.342 80 M C -0.348 175.880 176.300 -0.121 0.000 1.171 80 M CA 0.126 55.313 55.300 -0.187 0.000 1.098 80 M CB 1.058 33.526 32.600 -0.220 0.000 1.559 80 M HN 0.085 nan 8.290 nan 0.000 0.459 81 E N 1.591 121.711 120.200 -0.133 0.000 2.207 81 E HA 0.652 5.009 4.350 0.013 0.000 0.270 81 E C -1.141 175.546 176.600 0.145 0.000 0.927 81 E CA -0.587 55.808 56.400 -0.008 0.000 0.799 81 E CB 2.423 32.090 29.700 -0.056 0.000 1.172 81 E HN 0.528 nan 8.360 nan 0.000 0.404 82 I N 2.023 122.702 120.570 0.182 0.000 2.441 82 I HA 0.181 4.359 4.170 0.013 0.000 0.295 82 I C 0.368 176.555 176.117 0.118 0.000 0.994 82 I CA -0.722 60.670 61.300 0.154 0.000 1.144 82 I CB 1.783 39.804 38.000 0.034 0.000 1.314 82 I HN 0.478 nan 8.210 nan 0.000 0.445 83 S N 4.262 119.866 115.700 -0.160 0.000 2.584 83 S HA 0.121 4.598 4.470 0.013 0.000 0.270 83 S C 0.970 175.416 174.600 -0.257 0.000 1.346 83 S CA -0.528 57.336 58.200 -0.560 0.000 1.018 83 S CB 1.113 63.743 63.200 -0.949 0.000 0.899 83 S HN 0.575 nan 8.310 nan 0.000 0.542 84 E N 1.721 121.783 120.200 -0.230 0.000 2.097 84 E HA -0.184 4.173 4.350 0.013 0.000 0.196 84 E C 1.432 177.958 176.600 -0.125 0.000 1.000 84 E CA 1.801 58.124 56.400 -0.128 0.000 0.804 84 E CB -0.629 29.008 29.700 -0.105 0.000 0.740 84 E HN 0.983 nan 8.360 nan 0.000 0.454 85 D N -0.086 120.213 120.400 -0.169 0.000 2.349 85 D HA -0.066 4.582 4.640 0.013 0.000 0.224 85 D C 0.279 176.513 176.300 -0.111 0.000 1.029 85 D CA 0.243 54.167 54.000 -0.126 0.000 0.879 85 D CB 0.080 40.801 40.800 -0.132 0.000 0.906 85 D HN -0.137 nan 8.370 nan 0.000 0.528 86 K N -1.656 118.663 120.400 -0.134 0.000 3.407 86 K HA -0.183 4.144 4.320 0.013 0.000 0.312 86 K C 1.178 177.705 176.600 -0.122 0.000 1.302 86 K CA 1.485 57.711 56.287 -0.102 0.000 0.931 86 K CB -2.745 29.727 32.500 -0.047 0.000 1.257 86 K HN 0.510 nan 8.250 nan 0.000 0.454 87 T N -2.194 112.264 114.554 -0.160 0.000 3.057 87 T HA 0.095 4.453 4.350 0.013 0.000 0.254 87 T C 0.535 175.106 174.700 -0.215 0.000 1.094 87 T CA 0.626 62.621 62.100 -0.176 0.000 1.088 87 T CB -0.053 68.740 68.868 -0.124 0.000 0.934 87 T HN 0.420 nan 8.240 nan 0.000 0.497 88 K N 0.960 121.243 120.400 -0.195 0.000 2.509 88 K HA 0.746 5.074 4.320 0.013 0.000 0.266 88 K C -1.154 175.499 176.600 0.089 0.000 0.987 88 K CA -1.352 54.889 56.287 -0.077 0.000 0.868 88 K CB 2.175 34.641 32.500 -0.056 0.000 1.421 88 K HN 0.340 nan 8.250 nan 0.000 0.444 89 I N -2.331 118.387 120.570 0.247 0.000 2.969 89 I HA 0.685 4.863 4.170 0.013 0.000 0.307 89 I C -1.338 174.828 176.117 0.082 0.000 1.149 89 I CA -1.232 60.209 61.300 0.234 0.000 1.008 89 I CB 2.581 40.546 38.000 -0.058 0.000 1.232 89 I HN 0.924 nan 8.210 nan 0.000 0.435 90 R N 2.366 122.701 120.500 -0.275 0.000 2.692 90 R HA 0.499 4.847 4.340 0.013 0.000 0.269 90 R C -1.436 174.525 176.300 -0.565 0.000 1.030 90 R CA -1.057 54.724 56.100 -0.532 0.000 0.882 90 R CB 1.529 31.333 30.300 -0.826 0.000 1.250 90 R HN 0.863 nan 8.270 nan 0.000 0.465 91 R N 1.380 121.615 120.500 -0.441 0.000 2.537 91 R HA 0.096 4.443 4.340 0.013 0.000 0.280 91 R C -0.363 175.789 176.300 -0.248 0.000 1.058 91 R CA 0.042 55.983 56.100 -0.265 0.000 1.057 91 R CB 0.954 31.247 30.300 -0.012 0.000 0.973 91 R HN 0.655 nan 8.270 nan 0.000 0.438 92 S N 4.711 120.296 115.700 -0.191 0.000 2.537 92 S HA 0.081 4.558 4.470 0.013 0.000 0.286 92 S C -1.354 173.162 174.600 -0.140 0.000 1.299 92 S CA -1.352 56.748 58.200 -0.168 0.000 1.067 92 S CB 0.883 64.020 63.200 -0.106 0.000 0.864 92 S HN 0.664 nan 8.310 nan 0.000 0.494 93 P HA -0.037 nan 4.420 nan 0.000 0.230 93 P C 0.960 178.214 177.300 -0.078 0.000 1.158 93 P CA 0.661 63.691 63.100 -0.117 0.000 0.769 93 P CB -0.151 31.474 31.700 -0.124 0.000 0.807 94 S N -1.034 114.625 115.700 -0.069 0.000 2.593 94 S HA 0.092 4.570 4.470 0.013 0.000 0.217 94 S C 0.999 175.574 174.600 -0.042 0.000 0.966 94 S CA -0.026 58.146 58.200 -0.047 0.000 0.914 94 S CB -0.512 62.665 63.200 -0.038 0.000 0.776 94 S HN 0.112 nan 8.310 nan 0.000 0.523 95 K N 2.975 123.345 120.400 -0.049 0.000 2.800 95 K HA 0.327 4.654 4.320 0.013 0.000 0.185 95 K C -2.881 173.694 176.600 -0.041 0.000 1.082 95 K CA -1.840 54.424 56.287 -0.038 0.000 0.978 95 K CB 1.156 33.636 32.500 -0.034 0.000 1.364 95 K HN 0.358 nan 8.250 nan 0.000 0.592 96 P HA 0.016 nan 4.420 nan 0.000 0.272 96 P C 0.047 177.314 177.300 -0.055 0.000 1.223 96 P CA -0.226 62.843 63.100 -0.051 0.000 0.784 96 P CB 0.955 32.623 31.700 -0.053 0.000 0.923 97 L N 3.317 124.502 121.223 -0.063 0.000 2.506 97 L HA 0.109 4.457 4.340 0.013 0.000 0.281 97 L C -1.573 175.220 176.870 -0.129 0.000 1.228 97 L CA -1.401 53.389 54.840 -0.084 0.000 0.850 97 L CB -0.866 41.142 42.059 -0.086 0.000 1.110 97 L HN 0.331 nan 8.230 nan 0.000 0.496 98 P HA 0.077 nan 4.420 nan 0.000 0.271 98 P C -0.869 176.220 177.300 -0.351 0.000 1.218 98 P CA -0.472 62.448 63.100 -0.300 0.000 0.780 98 P CB 0.428 31.833 31.700 -0.492 0.000 0.901 99 E N 1.054 121.091 120.200 -0.271 0.000 2.366 99 E HA 0.060 4.417 4.350 0.013 0.000 0.266 99 E C -0.242 176.188 176.600 -0.283 0.000 1.015 99 E CA -0.047 56.231 56.400 -0.203 0.000 0.906 99 E CB 0.364 29.996 29.700 -0.113 0.000 0.979 99 E HN 0.126 nan 8.360 nan 0.000 0.443 100 V N 4.809 124.606 119.914 -0.195 0.000 2.229 100 V HA 0.029 4.157 4.120 0.013 0.000 0.245 100 V C 0.832 176.949 176.094 0.038 0.000 1.243 100 V CA -0.147 62.103 62.300 -0.083 0.000 1.176 100 V CB -0.792 31.021 31.823 -0.016 0.000 1.323 100 V HN 0.612 nan 8.190 nan 0.000 0.499 101 T N -1.201 113.405 114.554 0.088 0.000 2.936 101 T HA 0.298 4.656 4.350 0.013 0.000 0.282 101 T C 0.872 175.651 174.700 0.132 0.000 1.003 101 T CA -0.754 61.400 62.100 0.090 0.000 1.005 101 T CB 1.737 70.646 68.868 0.067 0.000 1.097 101 T HN 0.369 nan 8.240 nan 0.000 0.532 102 D N 0.907 121.355 120.400 0.080 0.000 2.123 102 D HA -0.106 4.541 4.640 0.013 0.000 0.196 102 D C 2.440 178.783 176.300 0.071 0.000 0.992 102 D CA 1.946 55.984 54.000 0.064 0.000 0.833 102 D CB -0.606 40.217 40.800 0.039 0.000 0.954 102 D HN 0.917 nan 8.370 nan 0.000 0.455 103 E N 0.661 120.909 120.200 0.080 0.000 2.153 103 E HA -0.230 4.128 4.350 0.013 0.000 0.194 103 E C 1.849 178.513 176.600 0.107 0.000 0.988 103 E CA 1.085 57.531 56.400 0.077 0.000 0.811 103 E CB -1.225 28.520 29.700 0.074 0.000 0.746 103 E HN 0.483 nan 8.360 nan 0.000 0.466 104 Y N 1.382 121.695 120.300 0.022 0.000 2.133 104 Y HA -0.091 4.466 4.550 0.012 0.000 0.287 104 Y C 2.324 178.248 175.900 0.040 0.000 1.134 104 Y CA 2.199 60.316 58.100 0.030 0.000 1.133 104 Y CB -0.066 38.407 38.460 0.022 0.000 0.987 104 Y HN 0.174 nan 8.280 nan 0.000 0.502 105 K N 0.035 120.427 120.400 -0.014 0.000 1.987 105 K HA -0.273 4.054 4.320 0.013 0.000 0.216 105 K C 2.101 178.647 176.600 -0.091 0.000 1.051 105 K CA 1.598 57.836 56.287 -0.083 0.000 0.942 105 K CB -0.640 31.872 32.500 0.020 0.000 0.722 105 K HN 0.350 nan 8.250 nan 0.000 0.444 106 N N 1.689 120.369 118.700 -0.032 0.000 2.137 106 N HA -0.239 4.509 4.740 0.013 0.000 0.190 106 N C 1.561 177.054 175.510 -0.028 0.000 1.017 106 N CA 1.561 54.601 53.050 -0.018 0.000 0.859 106 N CB -0.230 38.256 38.487 -0.001 0.000 1.002 106 N HN 0.211 nan 8.380 nan 0.000 0.428 107 D N 0.281 120.649 120.400 -0.054 0.000 2.097 107 D HA -0.109 4.538 4.640 0.013 0.000 0.195 107 D C 1.985 178.247 176.300 -0.064 0.000 0.989 107 D CA 0.883 54.853 54.000 -0.049 0.000 0.827 107 D CB 0.149 40.920 40.800 -0.049 0.000 0.966 107 D HN 0.106 nan 8.370 nan 0.000 0.456 108 V N 1.222 121.038 119.914 -0.164 0.000 2.295 108 V HA -0.217 3.911 4.120 0.013 0.000 0.246 108 V C 2.521 178.616 176.094 0.002 0.000 1.049 108 V CA 1.634 63.862 62.300 -0.120 0.000 1.024 108 V CB -0.402 31.293 31.823 -0.214 0.000 0.648 108 V HN 0.188 nan 8.190 nan 0.000 0.447 109 K N 0.393 120.799 120.400 0.009 0.000 2.152 109 K HA -0.153 4.175 4.320 0.013 0.000 0.206 109 K C 1.859 178.561 176.600 0.171 0.000 1.048 109 K CA 1.365 57.700 56.287 0.080 0.000 0.933 109 K CB -0.347 32.183 32.500 0.049 0.000 0.721 109 K HN 0.453 nan 8.250 nan 0.000 0.447 110 N N 0.951 119.725 118.700 0.123 0.000 2.443 110 N HA -0.120 4.628 4.740 0.013 0.000 0.184 110 N C 1.086 176.795 175.510 0.330 0.000 1.037 110 N CA 0.984 54.130 53.050 0.159 0.000 0.896 110 N CB 0.105 38.633 38.487 0.067 0.000 0.959 110 N HN 0.273 nan 8.380 nan 0.000 0.442 111 R N -0.530 120.125 120.500 0.259 0.000 2.476 111 R HA 0.253 4.600 4.340 0.013 0.000 0.276 111 R C -0.086 176.380 176.300 0.276 0.000 0.941 111 R CA -0.103 56.161 56.100 0.274 0.000 1.088 111 R CB 0.719 31.135 30.300 0.194 0.000 1.216 111 R HN -0.081 nan 8.270 nan 0.000 0.533 112 S N 0.938 116.778 115.700 0.233 0.000 2.537 112 S HA 0.416 4.894 4.470 0.013 0.000 0.275 112 S C -0.205 174.506 174.600 0.184 0.000 1.272 112 S CA -0.434 57.871 58.200 0.175 0.000 1.050 112 S CB 2.101 65.370 63.200 0.116 0.000 0.961 112 S HN -0.119 nan 8.310 nan 0.000 0.496 113 V N 3.007 123.037 119.914 0.193 0.000 2.962 113 V HA 0.425 4.552 4.120 0.013 0.000 0.313 113 V C -1.289 175.030 176.094 0.376 0.000 1.099 113 V CA -0.931 61.482 62.300 0.189 0.000 0.971 113 V CB 1.846 33.779 31.823 0.183 0.000 1.028 113 V HN 0.835 nan 8.190 nan 0.000 0.430 114 Y N 4.189 124.642 120.300 0.254 0.000 2.331 114 Y HA 0.777 5.335 4.550 0.015 0.000 0.338 114 Y C -0.621 175.368 175.900 0.148 0.000 0.992 114 Y CA -0.928 57.308 58.100 0.226 0.000 1.121 114 Y CB 1.189 39.798 38.460 0.249 0.000 1.184 114 Y HN 0.520 nan 8.280 nan 0.000 0.469 115 I N 7.280 127.567 120.570 -0.471 0.000 2.466 115 I HA 0.387 4.564 4.170 0.013 0.000 0.289 115 I C -0.813 174.961 176.117 -0.571 0.000 1.026 115 I CA -1.056 60.048 61.300 -0.327 0.000 1.078 115 I CB 1.786 39.869 38.000 0.139 0.000 1.249 115 I HN 0.427 nan 8.210 nan 0.000 0.429 116 K N 3.959 124.034 120.400 -0.542 0.000 2.316 116 K HA 0.736 5.063 4.320 0.013 0.000 0.251 116 K C 0.279 176.655 176.600 -0.374 0.000 0.934 116 K CA -0.204 55.828 56.287 -0.424 0.000 0.802 116 K CB 2.035 34.348 32.500 -0.312 0.000 1.171 116 K HN 0.867 nan 8.250 nan 0.000 0.426 117 G N 2.850 111.445 108.800 -0.342 0.000 2.485 117 G HA2 -0.144 3.823 3.960 0.013 0.000 0.181 117 G HA3 -0.144 3.823 3.960 0.013 0.000 0.181 117 G C -0.338 174.324 174.900 -0.397 0.000 0.999 117 G CA -0.575 44.306 45.100 -0.365 0.000 0.721 117 G HN 0.437 nan 8.290 nan 0.000 0.486 118 F N 3.329 123.097 119.950 -0.304 0.000 2.506 118 F HA 0.433 4.968 4.527 0.013 0.000 0.351 118 F C -0.876 174.794 175.800 -0.217 0.000 1.136 118 F CA -1.446 56.351 58.000 -0.338 0.000 1.298 118 F CB 0.361 39.145 39.000 -0.360 0.000 1.145 118 F HN -0.100 nan 8.300 nan 0.000 0.593 119 P HA 0.027 nan 4.420 nan 0.000 0.272 119 P C 0.266 177.626 177.300 0.100 0.000 1.223 119 P CA -0.115 63.025 63.100 0.067 0.000 0.784 119 P CB 0.674 32.452 31.700 0.129 0.000 0.923 120 T N 0.095 114.670 114.554 0.035 0.000 2.977 120 T HA -0.118 4.239 4.350 0.013 0.000 0.271 120 T C 0.997 175.844 174.700 0.245 0.000 1.105 120 T CA 1.652 63.801 62.100 0.082 0.000 1.116 120 T CB -0.579 68.289 68.868 0.000 0.000 0.878 120 T HN 0.619 nan 8.240 nan 0.000 0.509 121 D N 0.867 121.365 120.400 0.164 0.000 2.349 121 D HA 0.241 4.889 4.640 0.013 0.000 0.214 121 D C 0.591 176.948 176.300 0.095 0.000 1.063 121 D CA -0.230 53.842 54.000 0.120 0.000 0.847 121 D CB -0.276 40.571 40.800 0.079 0.000 0.933 121 D HN 0.297 nan 8.370 nan 0.000 0.513 122 A N 1.082 123.979 122.820 0.128 0.000 2.488 122 A HA 0.463 4.791 4.320 0.013 0.000 0.249 122 A C 0.872 178.332 177.584 -0.206 0.000 1.083 122 A CA -0.077 51.958 52.037 -0.002 0.000 0.768 122 A CB 0.046 18.996 19.000 -0.084 0.000 1.017 122 A HN 0.336 nan 8.150 nan 0.000 0.496 123 T N 0.448 114.892 114.554 -0.184 0.000 2.862 123 T HA 0.384 4.742 4.350 0.013 0.000 0.276 123 T C 1.090 175.597 174.700 -0.321 0.000 0.974 123 T CA -0.232 61.720 62.100 -0.247 0.000 0.966 123 T CB 0.593 69.386 68.868 -0.125 0.000 1.072 123 T HN 0.679 nan 8.240 nan 0.000 0.538 124 L N 0.807 121.846 121.223 -0.308 0.000 2.083 124 L HA 0.030 4.377 4.340 0.013 0.000 0.209 124 L C 1.737 178.485 176.870 -0.204 0.000 1.083 124 L CA 2.043 56.704 54.840 -0.298 0.000 0.752 124 L CB -1.340 40.573 42.059 -0.244 0.000 0.899 124 L HN 0.796 nan 8.230 nan 0.000 0.433 125 D N -0.404 119.915 120.400 -0.135 0.000 2.117 125 D HA -0.189 4.458 4.640 0.013 0.000 0.197 125 D C 1.779 178.061 176.300 -0.030 0.000 0.987 125 D CA 1.491 55.448 54.000 -0.072 0.000 0.829 125 D CB -0.273 40.501 40.800 -0.042 0.000 0.961 125 D HN 0.389 nan 8.370 nan 0.000 0.460 126 D N 0.244 120.630 120.400 -0.024 0.000 2.104 126 D HA -0.110 4.538 4.640 0.013 0.000 0.194 126 D C 2.208 178.583 176.300 0.126 0.000 0.994 126 D CA 0.704 54.753 54.000 0.082 0.000 0.830 126 D CB -0.199 40.667 40.800 0.110 0.000 0.959 126 D HN 0.291 nan 8.370 nan 0.000 0.452 127 I N 0.749 121.269 120.570 -0.083 0.000 2.315 127 I HA -0.201 3.976 4.170 0.013 0.000 0.248 127 I C 2.306 178.447 176.117 0.039 0.000 1.117 127 I CA 0.852 62.077 61.300 -0.125 0.000 1.404 127 I CB -0.096 37.590 38.000 -0.523 0.000 1.071 127 I HN -0.074 nan 8.210 nan 0.000 0.419 128 K N 0.740 121.116 120.400 -0.039 0.000 2.026 128 K HA -0.245 4.083 4.320 0.013 0.000 0.208 128 K C 2.081 178.706 176.600 0.042 0.000 1.048 128 K CA 1.606 57.870 56.287 -0.038 0.000 0.929 128 K CB -0.211 32.240 32.500 -0.080 0.000 0.713 128 K HN 0.295 nan 8.250 nan 0.000 0.439 129 E N -0.029 120.222 120.200 0.085 0.000 2.118 129 E HA -0.238 4.120 4.350 0.013 0.000 0.195 129 E C 1.804 178.508 176.600 0.173 0.000 0.992 129 E CA 1.246 57.712 56.400 0.109 0.000 0.804 129 E CB -0.102 29.670 29.700 0.120 0.000 0.741 129 E HN 0.395 nan 8.360 nan 0.000 0.458 130 W N 0.821 122.188 121.300 0.112 0.000 2.381 130 W HA -0.077 4.587 4.660 0.005 0.000 0.301 130 W C 1.681 178.289 176.519 0.149 0.000 1.205 130 W CA 1.098 58.556 57.345 0.187 0.000 1.285 130 W CB -0.176 29.526 29.460 0.403 0.000 1.133 130 W HN 0.030 nan 8.180 nan 0.000 0.521 131 L N 0.789 122.125 121.223 0.189 0.000 2.551 131 L HA -0.091 4.256 4.340 0.013 0.000 0.228 131 L C 2.142 178.952 176.870 -0.101 0.000 1.153 131 L CA 0.771 55.596 54.840 -0.025 0.000 0.851 131 L CB -0.607 41.443 42.059 -0.016 0.000 0.959 131 L HN 0.074 nan 8.230 nan 0.000 0.451 132 E N 0.628 120.783 120.200 -0.074 0.000 2.038 132 E HA -0.251 4.107 4.350 0.013 0.000 0.195 132 E C 1.178 177.733 176.600 -0.075 0.000 1.000 132 E CA 1.602 57.963 56.400 -0.065 0.000 0.803 132 E CB -0.108 29.569 29.700 -0.037 0.000 0.750 132 E HN 0.573 nan 8.360 nan 0.000 0.448 133 D N -0.045 120.286 120.400 -0.115 0.000 2.344 133 D HA -0.061 4.587 4.640 0.013 0.000 0.242 133 D C 0.790 177.030 176.300 -0.100 0.000 1.159 133 D CA 0.295 54.236 54.000 -0.099 0.000 0.859 133 D CB 0.202 40.937 40.800 -0.108 0.000 0.925 133 D HN 0.002 nan 8.370 nan 0.000 0.510 134 K N 0.127 120.473 120.400 -0.090 0.000 2.373 134 K HA 0.345 4.672 4.320 0.013 0.000 0.200 134 K C 1.005 177.658 176.600 0.089 0.000 1.054 134 K CA 0.338 56.621 56.287 -0.006 0.000 1.065 134 K CB 1.742 34.205 32.500 -0.061 0.000 0.886 134 K HN 0.325 nan 8.250 nan 0.000 0.546 135 G N 1.368 110.209 108.800 0.068 0.000 2.428 135 G HA2 -0.138 3.829 3.960 0.013 0.000 0.681 135 G HA3 -0.138 3.829 3.960 0.013 0.000 0.681 135 G C -1.352 173.613 174.900 0.108 0.000 1.340 135 G CA -0.982 44.187 45.100 0.114 0.000 0.915 135 G HN -0.069 nan 8.290 nan 0.000 0.645 136 Q N -0.153 119.692 119.800 0.076 0.000 2.262 136 Q HA 0.386 4.733 4.340 0.013 0.000 0.272 136 Q C 0.510 176.497 176.000 -0.022 0.000 1.076 136 Q CA 0.090 55.895 55.803 0.003 0.000 0.905 136 Q CB 1.350 30.087 28.738 -0.002 0.000 1.182 136 Q HN 0.561 nan 8.270 nan 0.000 0.390 137 V N 4.576 124.392 119.914 -0.164 0.000 2.630 137 V HA 0.252 4.379 4.120 0.013 0.000 0.305 137 V C 1.233 177.206 176.094 -0.202 0.000 1.046 137 V CA -0.327 61.787 62.300 -0.309 0.000 0.934 137 V CB 1.738 33.261 31.823 -0.500 0.000 1.003 137 V HN 0.748 nan 8.190 nan 0.000 0.451 138 L N 2.134 123.246 121.223 -0.187 0.000 2.470 138 L HA 0.368 4.716 4.340 0.013 0.000 0.219 138 L C 0.446 177.266 176.870 -0.083 0.000 1.071 138 L CA 0.466 55.258 54.840 -0.080 0.000 0.850 138 L CB 0.268 42.313 42.059 -0.024 0.000 1.040 138 L HN 0.763 nan 8.230 nan 0.000 0.475 139 N N -0.171 118.369 118.700 -0.268 0.000 2.452 139 N HA 0.406 5.154 4.740 0.013 0.000 0.277 139 N C -1.565 173.731 175.510 -0.357 0.000 1.078 139 N CA -0.337 52.502 53.050 -0.351 0.000 0.947 139 N CB 1.639 39.584 38.487 -0.902 0.000 1.655 139 N HN -0.037 nan 8.380 nan 0.000 0.490 140 I N 2.226 122.619 120.570 -0.294 0.000 2.411 140 I HA 0.295 4.473 4.170 0.013 0.000 0.284 140 I C -0.467 175.563 176.117 -0.144 0.000 1.012 140 I CA -0.579 60.578 61.300 -0.238 0.000 1.119 140 I CB 1.829 39.663 38.000 -0.276 0.000 1.261 140 I HN 0.470 nan 8.210 nan 0.000 0.448 141 Q N 7.585 127.364 119.800 -0.035 0.000 2.398 141 Q HA 0.472 4.819 4.340 0.013 0.000 0.251 141 Q C -0.989 175.040 176.000 0.048 0.000 0.999 141 Q CA -0.641 55.209 55.803 0.079 0.000 0.874 141 Q CB 1.158 30.056 28.738 0.266 0.000 1.215 141 Q HN 0.619 nan 8.270 nan 0.000 0.470 142 M N 4.105 123.695 119.600 -0.016 0.000 2.108 142 M HA 0.282 4.770 4.480 0.013 0.000 0.347 142 M C -0.258 176.133 176.300 0.153 0.000 1.326 142 M CA 0.042 55.343 55.300 0.002 0.000 1.126 142 M CB 0.586 33.000 32.600 -0.310 0.000 1.606 142 M HN 0.349 nan 8.290 nan 0.000 0.462 143 R N 3.326 123.943 120.500 0.194 0.000 2.489 143 R HA 0.329 4.676 4.340 0.013 0.000 0.287 143 R C -0.349 176.064 176.300 0.189 0.000 1.053 143 R CA 0.167 56.353 56.100 0.143 0.000 1.036 143 R CB 0.585 30.898 30.300 0.021 0.000 0.966 143 R HN 0.623 nan 8.270 nan 0.000 0.432 144 R N 0.424 121.010 120.500 0.144 0.000 2.854 144 R HA 0.276 4.624 4.340 0.013 0.000 0.271 144 R C 0.159 176.508 176.300 0.082 0.000 0.996 144 R CA -0.750 55.428 56.100 0.129 0.000 0.961 144 R CB 1.859 32.231 30.300 0.121 0.000 1.182 144 R HN 0.680 nan 8.270 nan 0.000 0.479 145 T N -1.692 112.907 114.554 0.076 0.000 2.732 145 T HA 0.173 4.530 4.350 0.013 0.000 0.287 145 T C 1.408 176.138 174.700 0.050 0.000 0.993 145 T CA -0.590 61.551 62.100 0.068 0.000 0.966 145 T CB 0.404 69.329 68.868 0.096 0.000 1.047 145 T HN 0.436 nan 8.240 nan 0.000 0.527 146 L N 0.080 121.314 121.223 0.018 0.000 2.456 146 L HA 0.007 4.354 4.340 0.013 0.000 0.224 146 L C 1.920 178.664 176.870 -0.211 0.000 1.148 146 L CA 0.885 55.670 54.840 -0.092 0.000 0.825 146 L CB -0.486 41.491 42.059 -0.137 0.000 0.937 146 L HN 0.718 nan 8.230 nan 0.000 0.450 147 H N 0.061 119.143 119.070 0.019 0.000 2.505 147 H HA 0.119 4.682 4.556 0.012 0.000 0.289 147 H C 0.211 175.552 175.328 0.022 0.000 1.052 147 H CA -0.152 55.907 56.048 0.017 0.000 1.156 147 H CB 0.574 30.344 29.762 0.013 0.000 1.507 147 H HN 0.047 nan 8.280 nan 0.000 0.548 148 K N -0.594 119.860 120.400 0.089 0.000 3.160 148 K HA -0.147 4.180 4.320 0.013 0.000 0.280 148 K C 0.117 176.773 176.600 0.095 0.000 1.154 148 K CA 0.657 56.990 56.287 0.076 0.000 0.822 148 K CB -2.126 30.405 32.500 0.051 0.000 1.239 148 K HN 0.437 nan 8.250 nan 0.000 0.489 149 A N 0.547 123.434 122.820 0.112 0.000 2.306 149 A HA 0.609 4.937 4.320 0.013 0.000 0.314 149 A C -0.137 177.541 177.584 0.156 0.000 1.164 149 A CA -0.617 51.488 52.037 0.114 0.000 0.822 149 A CB 0.404 19.455 19.000 0.084 0.000 1.130 149 A HN 0.211 nan 8.150 nan 0.000 0.496 150 F N 2.289 122.232 119.950 -0.012 0.000 2.543 150 F HA 0.231 4.768 4.527 0.017 0.000 0.375 150 F C 1.444 177.228 175.800 -0.026 0.000 1.075 150 F CA -0.579 57.401 58.000 -0.033 0.000 1.225 150 F CB 0.864 39.829 39.000 -0.059 0.000 1.099 150 F HN 0.694 nan 8.300 nan 0.000 0.561 151 K N 3.802 123.975 120.400 -0.379 0.000 2.426 151 K HA 0.349 4.676 4.320 0.013 0.000 0.193 151 K C 1.138 177.316 176.600 -0.704 0.000 1.028 151 K CA 0.620 56.658 56.287 -0.415 0.000 1.047 151 K CB -0.013 32.371 32.500 -0.193 0.000 0.821 151 K HN 0.885 nan 8.250 nan 0.000 0.513 152 G N 1.442 109.281 108.800 -1.603 0.000 2.159 152 G HA2 -0.271 3.697 3.960 0.013 0.000 0.227 152 G HA3 -0.271 3.697 3.960 0.013 0.000 0.227 152 G C 0.004 174.594 174.900 -0.517 0.000 0.986 152 G CA 0.202 44.622 45.100 -1.134 0.000 0.651 152 G HN 0.570 nan 8.290 nan 0.000 0.523 153 S N -0.336 115.096 115.700 -0.445 0.000 2.568 153 S HA 0.881 5.359 4.470 0.013 0.000 0.293 153 S C -0.301 174.228 174.600 -0.118 0.000 1.089 153 S CA -0.286 57.777 58.200 -0.228 0.000 0.945 153 S CB 2.892 65.924 63.200 -0.280 0.000 1.077 153 S HN 1.618 nan 8.310 nan 0.000 0.485 154 I N -2.015 118.441 120.570 -0.190 0.000 3.095 154 I HA 0.748 4.925 4.170 0.013 0.000 0.310 154 I C -1.807 174.160 176.117 -0.250 0.000 1.196 154 I CA -1.625 59.572 61.300 -0.171 0.000 0.985 154 I CB 1.869 39.801 38.000 -0.113 0.000 1.250 154 I HN 0.633 nan 8.210 nan 0.000 0.446 155 F N 2.523 122.514 119.950 0.068 0.000 2.458 155 F HA 0.722 5.256 4.527 0.013 0.000 0.336 155 F C -0.344 175.423 175.800 -0.056 0.000 1.114 155 F CA -1.016 57.029 58.000 0.074 0.000 0.987 155 F CB 2.264 41.325 39.000 0.101 0.000 1.130 155 F HN 0.125 nan 8.300 nan 0.000 0.458 156 V N 4.023 124.004 119.914 0.111 0.000 2.656 156 V HA 0.450 4.577 4.120 0.013 0.000 0.307 156 V C -0.760 175.216 176.094 -0.195 0.000 1.051 156 V CA -0.863 61.337 62.300 -0.167 0.000 0.893 156 V CB 2.138 33.749 31.823 -0.353 0.000 0.999 156 V HN 0.441 nan 8.190 nan 0.000 0.426 157 V N 5.014 124.743 119.914 -0.309 0.000 2.370 157 V HA 0.504 4.631 4.120 0.013 0.000 0.283 157 V C -0.422 175.507 176.094 -0.274 0.000 1.023 157 V CA -0.398 61.784 62.300 -0.196 0.000 0.857 157 V CB 1.243 32.936 31.823 -0.218 0.000 0.985 157 V HN 0.639 nan 8.190 nan 0.000 0.443 158 F N 3.148 123.047 119.950 -0.085 0.000 2.380 158 F HA 0.292 4.827 4.527 0.014 0.000 0.321 158 F C 1.742 177.515 175.800 -0.045 0.000 1.103 158 F CA -0.367 57.581 58.000 -0.086 0.000 1.067 158 F CB 0.923 39.870 39.000 -0.088 0.000 1.265 158 F HN 0.695 nan 8.300 nan 0.000 0.517 159 D N -0.601 119.904 120.400 0.176 0.000 2.178 159 D HA -0.085 4.563 4.640 0.013 0.000 0.202 159 D C 0.152 176.514 176.300 0.105 0.000 0.974 159 D CA 1.008 55.067 54.000 0.100 0.000 0.841 159 D CB -0.066 40.775 40.800 0.067 0.000 0.953 159 D HN 0.326 nan 8.370 nan 0.000 0.478 160 S N -1.356 114.420 115.700 0.127 0.000 2.556 160 S HA 0.439 4.917 4.470 0.013 0.000 0.271 160 S C 0.849 175.492 174.600 0.073 0.000 1.135 160 S CA -0.897 57.353 58.200 0.084 0.000 0.858 160 S CB 1.065 64.297 63.200 0.053 0.000 1.114 160 S HN 0.001 nan 8.310 nan 0.000 0.468 161 I N 1.182 121.794 120.570 0.070 0.000 2.454 161 I HA -0.068 4.110 4.170 0.013 0.000 0.254 161 I C 3.048 179.189 176.117 0.040 0.000 1.156 161 I CA 1.776 63.124 61.300 0.081 0.000 1.433 161 I CB -1.043 37.003 38.000 0.076 0.000 1.082 161 I HN 0.964 nan 8.210 nan 0.000 0.432 162 E N 1.428 121.637 120.200 0.016 0.000 2.005 162 E HA -0.288 4.069 4.350 0.013 0.000 0.198 162 E C 2.283 178.850 176.600 -0.055 0.000 1.010 162 E CA 2.083 58.480 56.400 -0.004 0.000 0.825 162 E CB -1.189 28.512 29.700 0.002 0.000 0.769 162 E HN 0.651 nan 8.360 nan 0.000 0.456 163 S N 0.327 115.968 115.700 -0.098 0.000 2.419 163 S HA 0.157 4.635 4.470 0.013 0.000 0.233 163 S C 2.398 176.676 174.600 -0.537 0.000 1.016 163 S CA 1.565 59.634 58.200 -0.218 0.000 0.974 163 S CB -0.292 62.823 63.200 -0.142 0.000 0.786 163 S HN 0.957 nan 8.310 nan 0.000 0.492 164 A N 1.972 124.484 122.820 -0.513 0.000 1.840 164 A HA -0.013 4.315 4.320 0.013 0.000 0.214 164 A C 2.240 179.723 177.584 -0.167 0.000 1.198 164 A CA 1.735 53.409 52.037 -0.605 0.000 0.608 164 A CB -1.243 17.667 19.000 -0.151 0.000 0.839 164 A HN 0.487 nan 8.150 nan 0.000 0.443 165 K N -0.363 120.074 120.400 0.062 0.000 2.063 165 K HA -0.182 4.145 4.320 0.013 0.000 0.208 165 K C 2.547 179.191 176.600 0.073 0.000 1.048 165 K CA 2.379 58.775 56.287 0.182 0.000 0.928 165 K CB -1.044 31.542 32.500 0.143 0.000 0.713 165 K HN 0.724 nan 8.250 nan 0.000 0.442 166 K N -0.477 119.926 120.400 0.005 0.000 2.147 166 K HA -0.037 4.290 4.320 0.013 0.000 0.205 166 K C 1.958 178.558 176.600 -0.000 0.000 1.049 166 K CA 1.763 58.048 56.287 -0.003 0.000 0.936 166 K CB -0.905 31.584 32.500 -0.018 0.000 0.722 166 K HN 0.522 nan 8.250 nan 0.000 0.446 167 F N 0.718 120.544 119.950 -0.205 0.000 2.113 167 F HA -0.067 4.467 4.527 0.012 0.000 0.297 167 F C 2.181 177.927 175.800 -0.089 0.000 1.103 167 F CA 1.419 59.305 58.000 -0.189 0.000 1.248 167 F CB -0.086 38.680 39.000 -0.391 0.000 0.999 167 F HN -0.042 nan 8.300 nan 0.000 0.475 168 V N 0.284 120.157 119.914 -0.067 0.000 2.358 168 V HA -0.243 3.885 4.120 0.013 0.000 0.246 168 V C 1.964 178.036 176.094 -0.037 0.000 1.047 168 V CA 2.123 64.376 62.300 -0.080 0.000 1.035 168 V CB -0.662 31.187 31.823 0.043 0.000 0.658 168 V HN 0.310 nan 8.190 nan 0.000 0.452 169 E N -0.459 119.748 120.200 0.011 0.000 2.482 169 E HA -0.034 4.324 4.350 0.013 0.000 0.196 169 E C 0.377 176.958 176.600 -0.031 0.000 1.047 169 E CA 0.298 56.705 56.400 0.012 0.000 0.869 169 E CB 0.029 29.751 29.700 0.036 0.000 0.836 169 E HN 0.451 nan 8.360 nan 0.000 0.520 170 T N 3.939 118.445 114.554 -0.080 0.000 2.738 170 T HA 0.185 4.542 4.350 0.013 0.000 0.298 170 T C -2.126 172.510 174.700 -0.108 0.000 0.962 170 T CA -1.424 60.624 62.100 -0.086 0.000 0.972 170 T CB 1.215 70.026 68.868 -0.093 0.000 0.928 170 T HN 0.051 nan 8.240 nan 0.000 0.474 171 P HA 0.356 nan 4.420 nan 0.000 0.276 171 P C 0.830 178.100 177.300 -0.050 0.000 1.261 171 P CA -0.121 62.944 63.100 -0.059 0.000 0.800 171 P CB 0.625 32.304 31.700 -0.035 0.000 1.066 172 G N -1.048 107.728 108.800 -0.040 0.000 2.162 172 G HA2 -0.198 3.770 3.960 0.013 0.000 0.260 172 G HA3 -0.198 3.770 3.960 0.013 0.000 0.260 172 G C 0.260 175.159 174.900 -0.001 0.000 0.976 172 G CA -0.226 44.862 45.100 -0.020 0.000 0.655 172 G HN 0.623 nan 8.290 nan 0.000 0.533 173 Q N 0.364 120.153 119.800 -0.017 0.000 2.300 173 Q HA 0.491 4.838 4.340 0.013 0.000 0.280 173 Q C 0.402 176.467 176.000 0.109 0.000 1.033 173 Q CA 1.517 57.357 55.803 0.062 0.000 0.903 173 Q CB 0.928 29.648 28.738 -0.029 0.000 1.195 173 Q HN 1.006 nan 8.270 nan 0.000 0.386 174 K N 2.136 122.689 120.400 0.254 0.000 2.532 174 K HA 0.418 4.746 4.320 0.013 0.000 0.265 174 K C -2.015 174.730 176.600 0.242 0.000 0.948 174 K CA -0.837 55.537 56.287 0.144 0.000 0.842 174 K CB 1.592 34.137 32.500 0.074 0.000 1.392 174 K HN 0.609 nan 8.250 nan 0.000 0.436 175 Y N 2.300 122.475 120.300 -0.208 0.000 2.402 175 Y HA 0.422 4.975 4.550 0.005 0.000 0.332 175 Y C 0.641 176.474 175.900 -0.111 0.000 0.960 175 Y CA -0.493 57.390 58.100 -0.362 0.000 1.228 175 Y CB 1.179 39.188 38.460 -0.752 0.000 1.120 175 Y HN 0.919 nan 8.280 nan 0.000 0.491 176 K N 5.082 125.229 120.400 -0.420 0.000 3.257 176 K HA -0.314 4.014 4.320 0.013 0.000 0.270 176 K C 0.108 176.642 176.600 -0.111 0.000 0.984 176 K CA 1.560 57.669 56.287 -0.296 0.000 0.739 176 K CB -1.014 31.219 32.500 -0.445 0.000 1.351 176 K HN 1.056 nan 8.250 nan 0.000 0.463 177 E N -2.543 117.626 120.200 -0.052 0.000 3.916 177 E HA -0.220 4.138 4.350 0.013 0.000 0.331 177 E C -0.344 176.240 176.600 -0.026 0.000 0.729 177 E CA 1.354 57.739 56.400 -0.024 0.000 1.222 177 E CB -1.047 28.639 29.700 -0.024 0.000 1.633 177 E HN 0.540 nan 8.360 nan 0.000 0.437 178 T N 0.775 115.309 114.554 -0.034 0.000 2.749 178 T HA 0.258 4.615 4.350 0.013 0.000 0.287 178 T C -0.590 174.057 174.700 -0.090 0.000 0.970 178 T CA -0.542 61.527 62.100 -0.051 0.000 0.980 178 T CB 1.126 69.971 68.868 -0.039 0.000 0.924 178 T HN 0.165 nan 8.240 nan 0.000 0.456 179 D N 4.023 124.373 120.400 -0.084 0.000 2.455 179 D HA 0.199 4.846 4.640 0.013 0.000 0.241 179 D C -0.409 175.792 176.300 -0.165 0.000 1.138 179 D CA 0.283 54.225 54.000 -0.096 0.000 0.877 179 D CB 0.389 41.147 40.800 -0.070 0.000 1.187 179 D HN 0.428 nan 8.370 nan 0.000 0.451 180 L N 3.207 124.317 121.223 -0.188 0.000 2.334 180 L HA 0.418 4.765 4.340 0.013 0.000 0.276 180 L C -0.642 176.120 176.870 -0.179 0.000 1.014 180 L CA -1.426 53.249 54.840 -0.274 0.000 0.815 180 L CB 1.599 43.424 42.059 -0.390 0.000 1.268 180 L HN 0.390 nan 8.230 nan 0.000 0.428 181 L N 4.234 125.352 121.223 -0.176 0.000 2.262 181 L HA 0.520 4.867 4.340 0.013 0.000 0.288 181 L C -0.671 176.152 176.870 -0.078 0.000 1.035 181 L CA 0.198 54.984 54.840 -0.090 0.000 0.820 181 L CB 0.647 42.681 42.059 -0.043 0.000 1.204 181 L HN 0.355 nan 8.230 nan 0.000 0.424 182 I N 6.673 127.222 120.570 -0.034 0.000 2.355 182 I HA 0.421 4.599 4.170 0.013 0.000 0.288 182 I C -0.643 175.529 176.117 0.092 0.000 0.999 182 I CA -0.342 60.968 61.300 0.016 0.000 1.163 182 I CB 1.091 39.047 38.000 -0.074 0.000 1.316 182 I HN 0.492 nan 8.210 nan 0.000 0.454 183 L N 4.954 126.294 121.223 0.195 0.000 2.350 183 L HA 0.569 4.916 4.340 0.013 0.000 0.260 183 L C -0.791 176.236 176.870 0.261 0.000 1.015 183 L CA -0.816 54.177 54.840 0.254 0.000 0.821 183 L CB 2.013 44.262 42.059 0.316 0.000 1.370 183 L HN 0.284 nan 8.230 nan 0.000 0.416 184 F N 1.244 121.320 119.950 0.211 0.000 2.429 184 F HA 0.261 4.796 4.527 0.015 0.000 0.348 184 F C 0.905 176.829 175.800 0.207 0.000 1.109 184 F CA 0.139 58.263 58.000 0.205 0.000 1.232 184 F CB 0.956 40.036 39.000 0.135 0.000 1.157 184 F HN 0.395 nan 8.300 nan 0.000 0.564 185 K N 0.000 120.630 120.400 0.384 0.000 2.780 185 K HA 0.000 4.328 4.320 0.013 0.000 0.191 185 K CA 0.000 56.451 56.287 0.273 0.000 0.838 185 K CB 0.000 32.605 32.500 0.175 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543