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 3iqu_1_A DATA FIRST_RESID -4 DATA SEQUENCE GAMGSMERAS LIQKAKLAEQ AERYEDMAAF MKGAVEKGEE LSXEERNLLS DATA SEQUENCE VAYKNVVGGQ RAAWRVLSSI EQKSNEEGSE EKGPEVREYR EKVETELQGV DATA SEQUENCE CDTVLGLLDS HLIKEAGDAE SRVFYLKMKG DYYRYLAEVA TGDDKKRIID DATA SEQUENCE SARSAYQEAM DISKKEMPPT NPIRLGLALN FSVFHYEIAN SPEEAISLAK DATA SEQUENCE TTFDEAMADL HTLSEDSYKD STLIMQLLRD NLTLWT 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 -4 G C 0.000 174.912 174.900 0.021 0.000 0.946 -4 G CA 0.000 45.110 45.100 0.017 0.000 0.502 -3 A N -0.428 122.403 122.820 0.019 0.000 2.024 -3 A HA 0.084 4.407 4.320 0.004 0.000 0.220 -3 A C 2.036 179.644 177.584 0.040 0.000 1.164 -3 A CA 2.245 54.295 52.037 0.023 0.000 0.643 -3 A CB -0.449 18.559 19.000 0.013 0.000 0.806 -3 A HN 0.411 nan 8.150 nan 0.000 0.451 -2 M N -0.531 119.099 119.600 0.051 0.000 2.561 -2 M HA 0.090 4.573 4.480 0.004 0.000 0.238 -2 M C 1.943 178.277 176.300 0.056 0.000 1.131 -2 M CA 0.605 55.950 55.300 0.075 0.000 1.046 -2 M CB -1.320 31.343 32.600 0.106 0.000 1.532 -2 M HN 0.418 nan 8.290 nan 0.000 0.497 -1 G N 0.139 108.963 108.800 0.040 0.000 2.448 -1 G HA2 -0.140 3.822 3.960 0.004 0.000 0.219 -1 G HA3 -0.140 3.822 3.960 0.004 0.000 0.219 -1 G C 1.561 176.478 174.900 0.027 0.000 1.127 -1 G CA 0.735 45.853 45.100 0.031 0.000 0.766 -1 G HN 0.472 nan 8.290 nan 0.000 0.552 0 S N -0.334 115.383 115.700 0.028 0.000 2.562 0 S HA 0.266 4.739 4.470 0.004 0.000 0.221 0 S C 0.857 175.470 174.600 0.022 0.000 0.975 0 S CA -0.111 58.103 58.200 0.023 0.000 0.918 0 S CB 0.004 63.217 63.200 0.022 0.000 0.772 0 S HN 0.378 nan 8.310 nan 0.000 0.531 1 M N 2.190 121.807 119.600 0.029 0.000 2.264 1 M HA 0.200 4.683 4.480 0.004 0.000 0.352 1 M C -0.425 175.882 176.300 0.011 0.000 1.173 1 M CA -0.513 54.799 55.300 0.021 0.000 1.075 1 M CB 0.810 33.431 32.600 0.035 0.000 1.621 1 M HN -0.033 nan 8.290 nan 0.000 0.457 2 E N 2.963 123.161 120.200 -0.003 0.000 2.442 2 E HA -0.083 4.269 4.350 0.004 0.000 0.262 2 E C 0.592 177.187 176.600 -0.009 0.000 1.004 2 E CA 0.272 56.667 56.400 -0.007 0.000 0.928 2 E CB 0.587 30.277 29.700 -0.016 0.000 0.937 2 E HN 0.692 nan 8.360 nan 0.000 0.446 3 R N 2.528 123.027 120.500 -0.001 0.000 2.112 3 R HA -0.259 4.083 4.340 0.004 0.000 0.242 3 R C 1.902 178.194 176.300 -0.014 0.000 1.137 3 R CA 2.064 58.165 56.100 0.001 0.000 0.944 3 R CB -0.221 30.083 30.300 0.007 0.000 0.857 3 R HN 0.580 nan 8.270 nan 0.000 0.435 4 A N -0.199 122.608 122.820 -0.021 0.000 1.972 4 A HA -0.108 4.215 4.320 0.004 0.000 0.219 4 A C 2.178 179.727 177.584 -0.058 0.000 1.169 4 A CA 1.803 53.821 52.037 -0.032 0.000 0.635 4 A CB -0.357 18.627 19.000 -0.027 0.000 0.810 4 A HN 0.444 nan 8.150 nan 0.000 0.446 5 S N -0.047 115.613 115.700 -0.066 0.000 2.383 5 S HA -0.068 4.404 4.470 0.004 0.000 0.227 5 S C 1.792 176.282 174.600 -0.184 0.000 1.026 5 S CA 1.327 59.461 58.200 -0.109 0.000 0.981 5 S CB -0.431 62.715 63.200 -0.090 0.000 0.818 5 S HN 0.517 nan 8.310 nan 0.000 0.472 6 L N 1.159 122.301 121.223 -0.135 0.000 2.046 6 L HA -0.119 4.223 4.340 0.004 0.000 0.208 6 L C 2.185 178.963 176.870 -0.152 0.000 1.077 6 L CA 0.832 55.578 54.840 -0.157 0.000 0.747 6 L CB -0.596 41.468 42.059 0.008 0.000 0.896 6 L HN 0.290 nan 8.230 nan 0.000 0.432 7 I N -0.252 120.271 120.570 -0.078 0.000 2.179 7 I HA -0.313 3.860 4.170 0.004 0.000 0.242 7 I C 2.582 178.649 176.117 -0.083 0.000 1.088 7 I CA 1.531 62.803 61.300 -0.047 0.000 1.357 7 I CB -1.170 36.817 38.000 -0.022 0.000 1.051 7 I HN 0.463 nan 8.210 nan 0.000 0.409 8 Q N 1.290 121.021 119.800 -0.114 0.000 2.096 8 Q HA -0.226 4.117 4.340 0.004 0.000 0.204 8 Q C 2.180 178.075 176.000 -0.175 0.000 0.982 8 Q CA 1.784 57.517 55.803 -0.118 0.000 0.850 8 Q CB 0.092 28.763 28.738 -0.112 0.000 0.901 8 Q HN 0.441 nan 8.270 nan 0.000 0.422 9 K N -0.250 119.950 120.400 -0.334 0.000 2.148 9 K HA -0.066 4.257 4.320 0.004 0.000 0.204 9 K C 2.049 178.458 176.600 -0.319 0.000 1.050 9 K CA 0.832 56.802 56.287 -0.529 0.000 0.942 9 K CB -0.095 31.685 32.500 -1.200 0.000 0.724 9 K HN 0.234 nan 8.250 nan 0.000 0.446 10 A N 2.063 124.785 122.820 -0.163 0.000 1.908 10 A HA -0.218 4.105 4.320 0.004 0.000 0.218 10 A C 1.874 179.488 177.584 0.051 0.000 1.181 10 A CA 1.581 53.681 52.037 0.106 0.000 0.627 10 A CB -0.271 18.799 19.000 0.117 0.000 0.818 10 A HN 0.197 nan 8.150 nan 0.000 0.445 11 K N -0.463 119.934 120.400 -0.006 0.000 2.097 11 K HA 0.024 4.346 4.320 0.004 0.000 0.205 11 K C 1.837 178.429 176.600 -0.014 0.000 1.050 11 K CA 1.220 57.506 56.287 -0.002 0.000 0.938 11 K CB -0.344 32.148 32.500 -0.014 0.000 0.718 11 K HN 0.461 nan 8.250 nan 0.000 0.442 12 L N 0.553 121.756 121.223 -0.034 0.000 2.046 12 L HA -0.176 4.167 4.340 0.004 0.000 0.208 12 L C 2.598 179.458 176.870 -0.018 0.000 1.077 12 L CA 1.106 55.929 54.840 -0.029 0.000 0.747 12 L CB -0.599 41.434 42.059 -0.044 0.000 0.896 12 L HN 0.203 nan 8.230 nan 0.000 0.432 13 A N -0.207 122.626 122.820 0.021 0.000 1.902 13 A HA -0.270 4.052 4.320 0.004 0.000 0.217 13 A C 2.263 179.757 177.584 -0.150 0.000 1.181 13 A CA 1.905 53.942 52.037 -0.000 0.000 0.623 13 A CB -0.533 18.543 19.000 0.126 0.000 0.818 13 A HN 0.480 nan 8.150 nan 0.000 0.443 14 E N -0.315 119.821 120.200 -0.106 0.000 2.058 14 E HA -0.279 4.074 4.350 0.004 0.000 0.194 14 E C 2.192 178.711 176.600 -0.135 0.000 0.997 14 E CA 1.579 57.893 56.400 -0.143 0.000 0.801 14 E CB -0.188 29.524 29.700 0.020 0.000 0.746 14 E HN 0.764 nan 8.360 nan 0.000 0.450 15 Q N -0.452 119.308 119.800 -0.066 0.000 2.124 15 Q HA -0.132 4.211 4.340 0.004 0.000 0.202 15 Q C 1.981 177.943 176.000 -0.063 0.000 0.977 15 Q CA 1.328 57.106 55.803 -0.041 0.000 0.850 15 Q CB -0.091 28.634 28.738 -0.023 0.000 0.901 15 Q HN 0.309 nan 8.270 nan 0.000 0.429 16 A N 0.479 123.244 122.820 -0.092 0.000 2.238 16 A HA -0.070 4.253 4.320 0.004 0.000 0.208 16 A C 0.210 177.705 177.584 -0.149 0.000 1.177 16 A CA 0.313 52.296 52.037 -0.091 0.000 0.804 16 A CB 0.030 18.991 19.000 -0.064 0.000 0.823 16 A HN 0.392 nan 8.150 nan 0.000 0.482 17 E N -0.978 119.052 120.200 -0.283 0.000 2.868 17 E HA -0.167 4.186 4.350 0.004 0.000 0.278 17 E C -0.656 175.666 176.600 -0.463 0.000 1.009 17 E CA 0.327 56.475 56.400 -0.420 0.000 0.856 17 E CB -1.054 28.595 29.700 -0.085 0.000 1.428 17 E HN 0.535 nan 8.360 nan 0.000 0.423 18 R N 0.461 120.682 120.500 -0.465 0.000 3.436 18 R HA 0.168 4.510 4.340 0.004 0.000 0.247 18 R C 0.396 176.535 176.300 -0.268 0.000 1.434 18 R CA -0.159 55.790 56.100 -0.251 0.000 1.543 18 R CB -0.146 30.076 30.300 -0.131 0.000 1.289 18 R HN 0.218 nan 8.270 nan 0.000 0.664 19 Y N 0.328 120.610 120.300 -0.031 0.000 2.314 19 Y HA -0.122 4.430 4.550 0.003 0.000 0.293 19 Y C 2.379 178.210 175.900 -0.115 0.000 1.129 19 Y CA 0.949 59.016 58.100 -0.055 0.000 1.201 19 Y CB 0.147 38.586 38.460 -0.036 0.000 0.999 19 Y HN 0.440 nan 8.280 nan 0.000 0.541 20 E N 0.530 120.734 120.200 0.008 0.000 2.051 20 E HA -0.229 4.124 4.350 0.004 0.000 0.192 20 E C 1.297 177.789 176.600 -0.181 0.000 0.991 20 E CA 1.634 57.986 56.400 -0.080 0.000 0.799 20 E CB -0.003 29.668 29.700 -0.050 0.000 0.748 20 E HN 0.380 nan 8.360 nan 0.000 0.449 21 D N 0.385 120.660 120.400 -0.209 0.000 2.117 21 D HA -0.200 4.442 4.640 0.004 0.000 0.197 21 D C 1.944 177.997 176.300 -0.410 0.000 0.987 21 D CA 1.060 54.816 54.000 -0.407 0.000 0.829 21 D CB -0.326 40.288 40.800 -0.311 0.000 0.961 21 D HN 0.283 nan 8.370 nan 0.000 0.460 22 M N 0.495 120.021 119.600 -0.124 0.000 2.108 22 M HA -0.198 4.284 4.480 0.004 0.000 0.261 22 M C 2.018 178.287 176.300 -0.052 0.000 1.066 22 M CA 1.729 57.052 55.300 0.038 0.000 1.107 22 M CB 0.060 32.691 32.600 0.053 0.000 1.356 22 M HN 0.019 nan 8.290 nan 0.000 0.406 23 A N 0.077 122.761 122.820 -0.227 0.000 1.902 23 A HA -0.057 4.266 4.320 0.004 0.000 0.217 23 A C 2.273 179.691 177.584 -0.277 0.000 1.181 23 A CA 1.885 53.616 52.037 -0.510 0.000 0.623 23 A CB -1.127 17.284 19.000 -0.981 0.000 0.818 23 A HN 0.651 nan 8.150 nan 0.000 0.443 24 A N -1.022 121.649 122.820 -0.248 0.000 1.902 24 A HA -0.009 4.314 4.320 0.004 0.000 0.217 24 A C 2.045 179.586 177.584 -0.072 0.000 1.181 24 A CA 1.354 53.283 52.037 -0.180 0.000 0.623 24 A CB -0.793 18.026 19.000 -0.302 0.000 0.818 24 A HN 0.535 nan 8.150 nan 0.000 0.443 25 F N -0.887 119.050 119.950 -0.021 0.000 2.134 25 F HA -0.210 4.320 4.527 0.004 0.000 0.299 25 F C 2.637 178.445 175.800 0.014 0.000 1.097 25 F CA 0.879 58.876 58.000 -0.005 0.000 1.264 25 F CB -0.258 38.734 39.000 -0.013 0.000 1.001 25 F HN 0.114 nan 8.300 nan 0.000 0.479 26 M N 0.396 120.115 119.600 0.199 0.000 2.175 26 M HA -0.164 4.318 4.480 0.004 0.000 0.264 26 M C 2.090 178.487 176.300 0.162 0.000 1.063 26 M CA 1.416 56.813 55.300 0.161 0.000 1.119 26 M CB -1.136 31.557 32.600 0.154 0.000 1.377 26 M HN 0.100 nan 8.290 nan 0.000 0.415 27 K N 0.179 120.682 120.400 0.172 0.000 2.032 27 K HA -0.136 4.187 4.320 0.004 0.000 0.209 27 K C 2.013 178.673 176.600 0.099 0.000 1.048 27 K CA 1.780 58.159 56.287 0.153 0.000 0.927 27 K CB -0.451 32.150 32.500 0.169 0.000 0.712 27 K HN 0.351 nan 8.250 nan 0.000 0.441 28 G N 0.345 109.208 108.800 0.105 0.000 2.440 28 G HA2 -0.289 3.673 3.960 0.004 0.000 0.218 28 G HA3 -0.289 3.673 3.960 0.004 0.000 0.218 28 G C 1.578 176.527 174.900 0.081 0.000 1.154 28 G CA 1.033 46.189 45.100 0.093 0.000 0.767 28 G HN 0.474 nan 8.290 nan 0.000 0.552 29 A N 0.100 122.975 122.820 0.092 0.000 1.877 29 A HA 0.064 4.386 4.320 0.004 0.000 0.216 29 A C 2.617 180.236 177.584 0.058 0.000 1.186 29 A CA 1.864 53.942 52.037 0.069 0.000 0.620 29 A CB -0.707 18.336 19.000 0.072 0.000 0.822 29 A HN 0.271 nan 8.150 nan 0.000 0.443 30 V N 0.308 120.260 119.914 0.064 0.000 2.332 30 V HA -0.269 3.853 4.120 0.004 0.000 0.248 30 V C 2.211 178.322 176.094 0.028 0.000 1.055 30 V CA 2.266 64.591 62.300 0.041 0.000 1.038 30 V CB -0.856 30.985 31.823 0.031 0.000 0.651 30 V HN 0.647 nan 8.190 nan 0.000 0.450 31 E N -0.390 119.828 120.200 0.031 0.000 2.478 31 E HA -0.127 4.226 4.350 0.004 0.000 0.198 31 E C 1.926 178.545 176.600 0.032 0.000 1.046 31 E CA 0.158 56.573 56.400 0.025 0.000 0.870 31 E CB -0.003 29.711 29.700 0.023 0.000 0.818 31 E HN 0.453 nan 8.360 nan 0.000 0.527 32 K N -0.511 119.909 120.400 0.033 0.000 2.283 32 K HA -0.060 4.262 4.320 0.004 0.000 0.202 32 K C 1.551 178.168 176.600 0.028 0.000 1.048 32 K CA 0.994 57.298 56.287 0.029 0.000 0.948 32 K CB 0.068 32.584 32.500 0.027 0.000 0.742 32 K HN 0.329 nan 8.250 nan 0.000 0.458 33 G N 1.289 110.109 108.800 0.033 0.000 2.213 33 G HA2 -0.247 3.715 3.960 0.004 0.000 0.236 33 G HA3 -0.247 3.715 3.960 0.004 0.000 0.236 33 G C -0.193 174.725 174.900 0.030 0.000 0.991 33 G CA 0.065 45.187 45.100 0.038 0.000 0.629 33 G HN 0.413 nan 8.290 nan 0.000 0.517 34 E N 1.208 121.424 120.200 0.026 0.000 2.349 34 E HA 0.422 4.775 4.350 0.004 0.000 0.265 34 E C 0.181 176.801 176.600 0.034 0.000 1.064 34 E CA -0.521 55.894 56.400 0.025 0.000 0.886 34 E CB 1.033 30.745 29.700 0.020 0.000 1.036 34 E HN 0.550 nan 8.360 nan 0.000 0.413 35 E N 1.204 121.427 120.200 0.038 0.000 2.422 35 E HA 0.069 4.422 4.350 0.004 0.000 0.260 35 E C -0.330 176.306 176.600 0.060 0.000 1.108 35 E CA 0.083 56.519 56.400 0.059 0.000 0.943 35 E CB 0.552 30.289 29.700 0.061 0.000 0.961 35 E HN 0.240 nan 8.360 nan 0.000 0.443 36 L N 1.863 123.140 121.223 0.091 0.000 2.309 36 L HA 0.205 4.548 4.340 0.004 0.000 0.282 36 L C 0.746 177.621 176.870 0.009 0.000 1.036 36 L CA -0.672 54.204 54.840 0.061 0.000 0.806 36 L CB 1.436 43.555 42.059 0.100 0.000 1.220 36 L HN 0.615 nan 8.230 nan 0.000 0.429 40 E N 1.733 121.905 120.200 -0.046 0.000 2.106 40 E HA -0.059 4.294 4.350 0.004 0.000 0.192 40 E C 1.894 178.480 176.600 -0.024 0.000 0.984 40 E CA 0.844 57.236 56.400 -0.013 0.000 0.806 40 E CB 0.054 29.755 29.700 0.002 0.000 0.750 40 E HN 0.097 nan 8.360 nan 0.000 0.458 41 R N 0.747 121.156 120.500 -0.151 0.000 2.091 41 R HA -0.095 4.248 4.340 0.004 0.000 0.238 41 R C 1.974 178.167 176.300 -0.178 0.000 1.136 41 R CA 1.233 57.135 56.100 -0.329 0.000 0.959 41 R CB -0.241 29.450 30.300 -1.016 0.000 0.856 41 R HN 0.171 nan 8.270 nan 0.000 0.437 42 N N 0.490 119.111 118.700 -0.132 0.000 2.244 42 N HA -0.108 4.634 4.740 0.004 0.000 0.183 42 N C 1.663 177.251 175.510 0.130 0.000 1.016 42 N CA 0.800 53.886 53.050 0.061 0.000 0.866 42 N CB -0.111 38.395 38.487 0.032 0.000 0.980 42 N HN 0.057 nan 8.380 nan 0.000 0.430 43 L N 1.017 122.297 121.223 0.095 0.000 2.017 43 L HA -0.078 4.264 4.340 0.004 0.000 0.208 43 L C 2.269 179.241 176.870 0.171 0.000 1.073 43 L CA 1.012 55.925 54.840 0.121 0.000 0.745 43 L CB -1.432 40.679 42.059 0.087 0.000 0.894 43 L HN 0.142 nan 8.230 nan 0.000 0.432 44 L N -0.490 120.854 121.223 0.202 0.000 2.012 44 L HA -0.233 4.110 4.340 0.004 0.000 0.210 44 L C 2.752 179.841 176.870 0.365 0.000 1.073 44 L CA 2.283 57.297 54.840 0.289 0.000 0.748 44 L CB -0.778 41.469 42.059 0.314 0.000 0.891 44 L HN 0.471 nan 8.230 nan 0.000 0.431 45 S N -1.945 113.998 115.700 0.406 0.000 2.368 45 S HA -0.134 4.339 4.470 0.004 0.000 0.224 45 S C 1.956 176.731 174.600 0.291 0.000 1.029 45 S CA 1.200 59.638 58.200 0.397 0.000 0.988 45 S CB -1.194 62.282 63.200 0.460 0.000 0.838 45 S HN 0.251 nan 8.310 nan 0.000 0.462 46 V N 2.741 122.792 119.914 0.229 0.000 2.343 46 V HA -0.148 3.974 4.120 0.004 0.000 0.247 46 V C 3.158 179.330 176.094 0.130 0.000 1.051 46 V CA 1.710 64.104 62.300 0.156 0.000 1.036 46 V CB -1.560 30.357 31.823 0.157 0.000 0.654 46 V HN 0.679 nan 8.190 nan 0.000 0.451 47 A N -0.916 122.000 122.820 0.160 0.000 1.851 47 A HA -0.247 4.076 4.320 0.004 0.000 0.216 47 A C 2.073 179.654 177.584 -0.006 0.000 1.195 47 A CA 2.138 54.227 52.037 0.086 0.000 0.622 47 A CB -0.865 18.116 19.000 -0.031 0.000 0.831 47 A HN 0.551 nan 8.150 nan 0.000 0.444 48 Y N 0.066 120.445 120.300 0.132 0.000 2.293 48 Y HA -0.129 4.423 4.550 0.004 0.000 0.291 48 Y C 2.390 178.407 175.900 0.193 0.000 1.137 48 Y CA 1.669 59.852 58.100 0.139 0.000 1.202 48 Y CB -0.158 38.345 38.460 0.073 0.000 0.990 48 Y HN 0.396 nan 8.280 nan 0.000 0.537 49 K N 0.382 120.967 120.400 0.309 0.000 2.057 49 K HA -0.206 4.116 4.320 0.004 0.000 0.207 49 K C 1.706 178.303 176.600 -0.005 0.000 1.049 49 K CA 1.687 58.073 56.287 0.166 0.000 0.931 49 K CB -0.204 32.368 32.500 0.121 0.000 0.714 49 K HN 0.315 nan 8.250 nan 0.000 0.440 50 N N 0.435 119.071 118.700 -0.108 0.000 2.142 50 N HA -0.131 4.612 4.740 0.004 0.000 0.186 50 N C 1.937 177.376 175.510 -0.119 0.000 1.023 50 N CA 1.386 54.272 53.050 -0.274 0.000 0.852 50 N CB -0.081 37.922 38.487 -0.807 0.000 0.998 50 N HN 0.029 nan 8.380 nan 0.000 0.424 51 V N 1.336 121.237 119.914 -0.021 0.000 2.233 51 V HA -0.181 3.942 4.120 0.004 0.000 0.247 51 V C 2.474 178.588 176.094 0.033 0.000 1.050 51 V CA 1.387 63.707 62.300 0.033 0.000 1.010 51 V CB -0.542 31.313 31.823 0.053 0.000 0.637 51 V HN 0.064 nan 8.190 nan 0.000 0.444 52 V N 0.793 120.746 119.914 0.065 0.000 2.626 52 V HA -0.100 4.022 4.120 0.004 0.000 0.252 52 V C 2.581 178.585 176.094 -0.149 0.000 1.067 52 V CA 1.793 64.084 62.300 -0.015 0.000 1.081 52 V CB -1.290 30.554 31.823 0.035 0.000 0.686 52 V HN 0.622 nan 8.190 nan 0.000 0.468 53 G N 0.452 109.161 108.800 -0.153 0.000 2.422 53 G HA2 -0.152 3.811 3.960 0.004 0.000 0.218 53 G HA3 -0.152 3.811 3.960 0.004 0.000 0.218 53 G C 1.615 176.460 174.900 -0.092 0.000 1.146 53 G CA 0.915 45.915 45.100 -0.165 0.000 0.769 53 G HN 0.567 nan 8.290 nan 0.000 0.547 54 G N 0.154 108.921 108.800 -0.055 0.000 2.408 54 G HA2 -0.140 3.823 3.960 0.004 0.000 0.217 54 G HA3 -0.140 3.823 3.960 0.004 0.000 0.217 54 G C 1.793 176.695 174.900 0.003 0.000 1.150 54 G CA 0.995 46.086 45.100 -0.015 0.000 0.776 54 G HN 0.513 nan 8.290 nan 0.000 0.542 55 Q N -0.112 119.686 119.800 -0.003 0.000 2.079 55 Q HA -0.026 4.317 4.340 0.004 0.000 0.200 55 Q C 2.803 178.825 176.000 0.036 0.000 0.974 55 Q CA 0.961 56.775 55.803 0.018 0.000 0.840 55 Q CB -0.125 28.619 28.738 0.010 0.000 0.898 55 Q HN 0.393 nan 8.270 nan 0.000 0.430 56 R N 0.385 120.868 120.500 -0.029 0.000 2.081 56 R HA -0.106 4.237 4.340 0.004 0.000 0.235 56 R C 2.318 178.676 176.300 0.097 0.000 1.131 56 R CA 1.252 57.345 56.100 -0.011 0.000 0.960 56 R CB -0.412 29.794 30.300 -0.156 0.000 0.856 56 R HN 0.210 nan 8.270 nan 0.000 0.436 57 A N 1.200 124.046 122.820 0.043 0.000 1.902 57 A HA -0.109 4.213 4.320 0.004 0.000 0.217 57 A C 2.366 179.996 177.584 0.078 0.000 1.181 57 A CA 1.677 53.749 52.037 0.058 0.000 0.623 57 A CB -0.677 18.338 19.000 0.025 0.000 0.818 57 A HN 0.402 nan 8.150 nan 0.000 0.443 58 A N -1.576 121.288 122.820 0.073 0.000 1.902 58 A HA -0.163 4.160 4.320 0.004 0.000 0.217 58 A C 2.007 179.623 177.584 0.054 0.000 1.181 58 A CA 1.504 53.572 52.037 0.052 0.000 0.623 58 A CB -0.956 18.066 19.000 0.038 0.000 0.818 58 A HN 0.845 nan 8.150 nan 0.000 0.443 59 W N 0.705 121.962 121.300 -0.071 0.000 2.338 59 W HA -0.205 4.456 4.660 0.003 0.000 0.304 59 W C 2.399 178.891 176.519 -0.044 0.000 1.212 59 W CA 2.107 59.409 57.345 -0.073 0.000 1.264 59 W CB -0.102 29.322 29.460 -0.060 0.000 1.142 59 W HN 0.242 nan 8.180 nan 0.000 0.512 60 R N -0.494 120.154 120.500 0.247 0.000 2.081 60 R HA -0.166 4.177 4.340 0.004 0.000 0.235 60 R C 2.014 178.267 176.300 -0.079 0.000 1.131 60 R CA 1.860 58.016 56.100 0.094 0.000 0.960 60 R CB -1.013 29.394 30.300 0.179 0.000 0.856 60 R HN 0.164 nan 8.270 nan 0.000 0.436 61 V N 1.523 121.411 119.914 -0.045 0.000 2.295 61 V HA -0.244 3.879 4.120 0.004 0.000 0.246 61 V C 2.272 178.294 176.094 -0.120 0.000 1.049 61 V CA 1.748 64.015 62.300 -0.055 0.000 1.024 61 V CB -0.381 31.434 31.823 -0.013 0.000 0.648 61 V HN 0.284 nan 8.190 nan 0.000 0.447 62 L N -0.289 120.823 121.223 -0.186 0.000 2.093 62 L HA -0.128 4.215 4.340 0.004 0.000 0.208 62 L C 2.678 179.350 176.870 -0.329 0.000 1.085 62 L CA 1.720 56.425 54.840 -0.225 0.000 0.755 62 L CB -0.681 41.213 42.059 -0.276 0.000 0.904 62 L HN 0.373 nan 8.230 nan 0.000 0.435 63 S N -0.670 114.694 115.700 -0.561 0.000 2.383 63 S HA -0.160 4.312 4.470 0.004 0.000 0.227 63 S C 2.190 176.608 174.600 -0.304 0.000 1.026 63 S CA 1.684 59.521 58.200 -0.605 0.000 0.981 63 S CB -0.054 62.454 63.200 -1.153 0.000 0.818 63 S HN 0.393 nan 8.310 nan 0.000 0.472 64 S N 1.253 116.822 115.700 -0.218 0.000 2.368 64 S HA 0.071 4.544 4.470 0.004 0.000 0.224 64 S C 1.719 176.264 174.600 -0.091 0.000 1.029 64 S CA 1.265 59.395 58.200 -0.116 0.000 0.988 64 S CB -0.396 62.761 63.200 -0.072 0.000 0.838 64 S HN 0.539 nan 8.310 nan 0.000 0.462 65 I N 1.495 122.010 120.570 -0.092 0.000 2.226 65 I HA -0.203 3.970 4.170 0.004 0.000 0.245 65 I C 2.692 178.770 176.117 -0.065 0.000 1.100 65 I CA 1.320 62.584 61.300 -0.061 0.000 1.374 65 I CB -0.322 37.651 38.000 -0.045 0.000 1.057 65 I HN 0.359 nan 8.210 nan 0.000 0.413 66 E N 0.784 120.927 120.200 -0.096 0.000 2.077 66 E HA -0.280 4.073 4.350 0.004 0.000 0.193 66 E C 2.221 178.781 176.600 -0.066 0.000 0.989 66 E CA 1.358 57.708 56.400 -0.084 0.000 0.800 66 E CB 0.029 29.655 29.700 -0.123 0.000 0.746 66 E HN 0.522 nan 8.360 nan 0.000 0.452 67 Q N 0.173 119.927 119.800 -0.077 0.000 2.084 67 Q HA -0.167 4.176 4.340 0.004 0.000 0.202 67 Q C 2.217 178.197 176.000 -0.035 0.000 0.978 67 Q CA 1.400 57.172 55.803 -0.051 0.000 0.844 67 Q CB -0.023 28.684 28.738 -0.051 0.000 0.898 67 Q HN 0.166 nan 8.270 nan 0.000 0.426 68 K N 0.457 120.836 120.400 -0.036 0.000 2.097 68 K HA -0.138 4.185 4.320 0.004 0.000 0.206 68 K C 2.364 178.952 176.600 -0.020 0.000 1.049 68 K CA 1.500 57.772 56.287 -0.024 0.000 0.933 68 K CB -0.212 32.274 32.500 -0.023 0.000 0.717 68 K HN 0.187 nan 8.250 nan 0.000 0.442 69 S N 1.219 116.905 115.700 -0.023 0.000 2.440 69 S HA -0.110 4.363 4.470 0.004 0.000 0.238 69 S C 1.330 175.921 174.600 -0.015 0.000 1.010 69 S CA 1.143 59.332 58.200 -0.018 0.000 0.972 69 S CB -0.162 63.027 63.200 -0.019 0.000 0.774 69 S HN 0.203 nan 8.310 nan 0.000 0.501 70 N N 1.631 120.321 118.700 -0.016 0.000 2.268 70 N HA 0.242 4.985 4.740 0.004 0.000 0.204 70 N C -0.345 175.160 175.510 -0.009 0.000 1.124 70 N CA 0.107 53.150 53.050 -0.012 0.000 0.838 70 N CB 0.234 38.714 38.487 -0.013 0.000 0.994 70 N HN 0.678 nan 8.380 nan 0.000 0.489 71 E N 0.646 120.840 120.200 -0.010 0.000 2.319 71 E HA 0.130 4.483 4.350 0.004 0.000 0.268 71 E C -0.352 176.245 176.600 -0.006 0.000 1.050 71 E CA -0.490 55.906 56.400 -0.008 0.000 0.878 71 E CB 1.077 30.772 29.700 -0.008 0.000 1.066 71 E HN 0.053 nan 8.360 nan 0.000 0.406 72 E N 0.024 120.222 120.200 -0.005 0.000 2.480 72 E HA 0.084 4.436 4.350 0.004 0.000 0.258 72 E C 0.709 177.306 176.600 -0.004 0.000 0.984 72 E CA 1.471 57.869 56.400 -0.004 0.000 0.930 72 E CB 0.300 29.998 29.700 -0.003 0.000 0.936 72 E HN 0.752 nan 8.360 nan 0.000 0.466 73 G N 2.609 111.407 108.800 -0.004 0.000 2.175 73 G HA2 -0.285 3.678 3.960 0.004 0.000 0.244 73 G HA3 -0.285 3.678 3.960 0.004 0.000 0.244 73 G C 0.230 175.127 174.900 -0.004 0.000 0.982 73 G CA 0.107 45.205 45.100 -0.003 0.000 0.641 73 G HN 0.492 nan 8.290 nan 0.000 0.527 74 S N 0.775 116.472 115.700 -0.005 0.000 2.528 74 S HA 0.478 4.951 4.470 0.004 0.000 0.277 74 S C 0.282 174.879 174.600 -0.005 0.000 1.297 74 S CA -0.274 57.922 58.200 -0.006 0.000 1.052 74 S CB 1.664 64.859 63.200 -0.007 0.000 0.917 74 S HN 0.492 nan 8.310 nan 0.000 0.492 75 E N 2.511 122.708 120.200 -0.005 0.000 2.392 75 E HA 0.021 4.373 4.350 0.004 0.000 0.264 75 E C -0.346 176.251 176.600 -0.005 0.000 1.024 75 E CA 0.085 56.482 56.400 -0.004 0.000 0.903 75 E CB 0.384 30.082 29.700 -0.004 0.000 0.963 75 E HN 0.514 nan 8.360 nan 0.000 0.432 76 E N 3.450 123.648 120.200 -0.004 0.000 2.324 76 E HA 0.042 4.394 4.350 0.004 0.000 0.271 76 E C 0.283 176.881 176.600 -0.003 0.000 1.028 76 E CA 0.067 56.465 56.400 -0.003 0.000 0.890 76 E CB 0.644 30.343 29.700 -0.002 0.000 1.004 76 E HN 0.467 nan 8.360 nan 0.000 0.431 77 K N 2.038 122.436 120.400 -0.003 0.000 2.438 77 K HA 0.298 4.621 4.320 0.004 0.000 0.206 77 K C 0.675 177.274 176.600 -0.002 0.000 1.081 77 K CA -0.019 56.266 56.287 -0.004 0.000 1.053 77 K CB 0.843 33.340 32.500 -0.005 0.000 0.908 77 K HN 0.620 nan 8.250 nan 0.000 0.556 78 G N 2.830 111.630 108.800 -0.000 0.000 2.660 78 G HA2 -0.208 3.754 3.960 0.004 0.000 0.247 78 G HA3 -0.208 3.754 3.960 0.004 0.000 0.247 78 G C -2.260 172.643 174.900 0.005 0.000 1.328 78 G CA -0.261 44.840 45.100 0.002 0.000 0.884 78 G HN 0.036 nan 8.290 nan 0.000 0.531 79 P HA 0.143 nan 4.420 nan 0.000 0.245 79 P C 1.026 178.339 177.300 0.021 0.000 1.206 79 P CA 1.006 64.114 63.100 0.014 0.000 0.781 79 P CB 0.244 31.953 31.700 0.015 0.000 0.994 80 E N 0.246 120.457 120.200 0.020 0.000 2.077 80 E HA -0.113 4.240 4.350 0.004 0.000 0.193 80 E C 2.060 178.695 176.600 0.058 0.000 0.989 80 E CA 0.795 57.213 56.400 0.030 0.000 0.800 80 E CB -1.228 28.476 29.700 0.008 0.000 0.746 80 E HN 0.033 nan 8.360 nan 0.000 0.452 81 V N 0.772 120.710 119.914 0.041 0.000 2.427 81 V HA -0.221 3.902 4.120 0.004 0.000 0.248 81 V C 2.357 178.471 176.094 0.034 0.000 1.051 81 V CA 1.951 64.282 62.300 0.053 0.000 1.048 81 V CB -0.188 31.646 31.823 0.017 0.000 0.666 81 V HN 0.192 nan 8.190 nan 0.000 0.456 82 R N -0.191 120.318 120.500 0.015 0.000 2.083 82 R HA -0.218 4.125 4.340 0.004 0.000 0.237 82 R C 2.205 178.523 176.300 0.031 0.000 1.137 82 R CA 2.383 58.487 56.100 0.007 0.000 0.951 82 R CB -0.355 29.951 30.300 0.009 0.000 0.851 82 R HN 0.676 nan 8.270 nan 0.000 0.434 83 E N -0.737 119.497 120.200 0.057 0.000 2.058 83 E HA -0.247 4.106 4.350 0.004 0.000 0.194 83 E C 1.795 178.470 176.600 0.126 0.000 0.997 83 E CA 1.526 57.973 56.400 0.079 0.000 0.801 83 E CB -0.268 29.479 29.700 0.078 0.000 0.746 83 E HN 0.373 nan 8.360 nan 0.000 0.450 84 Y N 1.569 121.867 120.300 -0.003 0.000 2.220 84 Y HA -0.118 4.434 4.550 0.004 0.000 0.291 84 Y C 2.285 178.186 175.900 0.001 0.000 1.129 84 Y CA 1.227 59.327 58.100 -0.000 0.000 1.161 84 Y CB -0.038 38.416 38.460 -0.010 0.000 0.997 84 Y HN -0.166 nan 8.280 nan 0.000 0.522 85 R N 0.846 121.266 120.500 -0.132 0.000 2.091 85 R HA -0.171 4.172 4.340 0.004 0.000 0.238 85 R C 1.869 178.126 176.300 -0.072 0.000 1.136 85 R CA 1.904 57.874 56.100 -0.217 0.000 0.959 85 R CB -0.360 29.800 30.300 -0.233 0.000 0.856 85 R HN 0.392 nan 8.270 nan 0.000 0.437 86 E N 0.755 120.956 120.200 0.001 0.000 2.110 86 E HA -0.201 4.152 4.350 0.004 0.000 0.193 86 E C 1.902 178.531 176.600 0.049 0.000 0.988 86 E CA 1.041 57.475 56.400 0.057 0.000 0.804 86 E CB -0.139 29.596 29.700 0.057 0.000 0.745 86 E HN 0.355 nan 8.360 nan 0.000 0.458 87 K N 0.794 121.209 120.400 0.025 0.000 2.009 87 K HA -0.134 4.189 4.320 0.004 0.000 0.210 87 K C 2.137 178.738 176.600 0.002 0.000 1.049 87 K CA 1.492 57.800 56.287 0.034 0.000 0.929 87 K CB -0.054 32.502 32.500 0.093 0.000 0.714 87 K HN -0.088 nan 8.250 nan 0.000 0.440 88 V N 1.570 121.430 119.914 -0.090 0.000 2.343 88 V HA -0.236 3.887 4.120 0.004 0.000 0.247 88 V C 2.398 178.545 176.094 0.088 0.000 1.051 88 V CA 2.252 64.524 62.300 -0.046 0.000 1.036 88 V CB -0.558 31.166 31.823 -0.166 0.000 0.654 88 V HN 0.506 nan 8.190 nan 0.000 0.451 89 E N 0.009 120.317 120.200 0.181 0.000 2.085 89 E HA -0.236 4.117 4.350 0.004 0.000 0.194 89 E C 2.206 178.846 176.600 0.067 0.000 0.994 89 E CA 1.949 58.463 56.400 0.191 0.000 0.801 89 E CB -0.139 29.745 29.700 0.307 0.000 0.743 89 E HN 0.620 nan 8.360 nan 0.000 0.453 90 T N 0.584 115.176 114.554 0.062 0.000 2.821 90 T HA -0.166 4.186 4.350 0.004 0.000 0.267 90 T C 1.668 176.386 174.700 0.029 0.000 1.046 90 T CA 1.325 63.448 62.100 0.039 0.000 1.139 90 T CB -0.191 68.702 68.868 0.041 0.000 0.871 90 T HN 0.296 nan 8.240 nan 0.000 0.454 91 E N 0.493 120.714 120.200 0.035 0.000 2.072 91 E HA -0.127 4.226 4.350 0.004 0.000 0.191 91 E C 2.195 178.813 176.600 0.030 0.000 0.985 91 E CA 0.798 57.218 56.400 0.033 0.000 0.801 91 E CB -0.139 29.584 29.700 0.038 0.000 0.750 91 E HN 0.308 nan 8.360 nan 0.000 0.452 92 L N 1.365 122.602 121.223 0.023 0.000 2.017 92 L HA -0.216 4.127 4.340 0.004 0.000 0.208 92 L C 2.192 179.065 176.870 0.005 0.000 1.073 92 L CA 1.845 56.689 54.840 0.007 0.000 0.745 92 L CB -0.477 41.557 42.059 -0.042 0.000 0.894 92 L HN 0.123 nan 8.230 nan 0.000 0.432 93 Q N -0.495 119.298 119.800 -0.011 0.000 2.135 93 Q HA -0.138 4.204 4.340 0.004 0.000 0.204 93 Q C 2.113 178.105 176.000 -0.012 0.000 0.981 93 Q CA 1.399 57.193 55.803 -0.015 0.000 0.856 93 Q CB -0.603 28.125 28.738 -0.017 0.000 0.902 93 Q HN 0.724 nan 8.270 nan 0.000 0.425 94 G N 0.098 108.897 108.800 -0.001 0.000 2.418 94 G HA2 -0.206 3.756 3.960 0.004 0.000 0.217 94 G HA3 -0.206 3.756 3.960 0.004 0.000 0.217 94 G C 1.494 176.388 174.900 -0.009 0.000 1.158 94 G CA 0.766 45.862 45.100 -0.006 0.000 0.771 94 G HN 0.207 nan 8.290 nan 0.000 0.545 95 V N 0.545 120.474 119.914 0.025 0.000 2.295 95 V HA -0.212 3.911 4.120 0.004 0.000 0.246 95 V C 3.060 179.131 176.094 -0.037 0.000 1.049 95 V CA 1.786 64.115 62.300 0.047 0.000 1.024 95 V CB -0.659 31.247 31.823 0.139 0.000 0.648 95 V HN 0.501 nan 8.190 nan 0.000 0.447 96 C N 0.115 119.434 119.300 0.031 0.000 2.429 96 C HA -0.161 4.302 4.460 0.004 0.000 0.277 96 C C 2.512 177.400 174.990 -0.169 0.000 1.262 96 C CA 0.928 59.962 59.018 0.026 0.000 1.733 96 C CB -1.089 26.698 27.740 0.080 0.000 2.010 96 C HN 0.597 nan 8.230 nan 0.000 0.483 97 D N 0.332 120.647 120.400 -0.141 0.000 2.144 97 D HA -0.089 4.554 4.640 0.004 0.000 0.199 97 D C 2.207 178.388 176.300 -0.199 0.000 0.984 97 D CA 1.451 55.351 54.000 -0.166 0.000 0.834 97 D CB -0.635 40.103 40.800 -0.104 0.000 0.955 97 D HN 0.425 nan 8.370 nan 0.000 0.465 98 T N 0.412 114.849 114.554 -0.195 0.000 2.674 98 T HA -0.104 4.249 4.350 0.004 0.000 0.265 98 T C 2.239 176.710 174.700 -0.381 0.000 1.039 98 T CA 0.945 62.909 62.100 -0.227 0.000 1.150 98 T CB -0.350 68.423 68.868 -0.158 0.000 0.864 98 T HN -0.029 nan 8.240 nan 0.000 0.427 99 V N 1.529 121.097 119.914 -0.577 0.000 2.295 99 V HA -0.117 4.005 4.120 0.004 0.000 0.246 99 V C 2.517 178.307 176.094 -0.508 0.000 1.049 99 V CA 1.505 63.347 62.300 -0.762 0.000 1.024 99 V CB -0.728 30.348 31.823 -1.246 0.000 0.648 99 V HN 0.427 nan 8.190 nan 0.000 0.447 100 L N 0.460 121.425 121.223 -0.430 0.000 2.079 100 L HA -0.116 4.227 4.340 0.004 0.000 0.210 100 L C 2.623 179.334 176.870 -0.265 0.000 1.081 100 L CA 1.719 56.354 54.840 -0.342 0.000 0.752 100 L CB -1.129 40.688 42.059 -0.403 0.000 0.896 100 L HN 0.483 nan 8.230 nan 0.000 0.433 101 G N 0.016 108.666 108.800 -0.250 0.000 2.422 101 G HA2 -0.191 3.772 3.960 0.004 0.000 0.218 101 G HA3 -0.191 3.772 3.960 0.004 0.000 0.218 101 G C 1.628 176.387 174.900 -0.236 0.000 1.146 101 G CA 0.464 45.438 45.100 -0.211 0.000 0.769 101 G HN 0.234 nan 8.290 nan 0.000 0.547 102 L N -0.119 120.952 121.223 -0.252 0.000 2.093 102 L HA 0.020 4.363 4.340 0.004 0.000 0.208 102 L C 2.873 179.583 176.870 -0.267 0.000 1.085 102 L CA 0.462 55.158 54.840 -0.240 0.000 0.755 102 L CB -0.364 41.562 42.059 -0.221 0.000 0.904 102 L HN 0.185 nan 8.230 nan 0.000 0.435 103 L N -0.457 120.604 121.223 -0.271 0.000 2.046 103 L HA -0.231 4.112 4.340 0.004 0.000 0.208 103 L C 2.081 178.817 176.870 -0.223 0.000 1.077 103 L CA 1.320 56.001 54.840 -0.265 0.000 0.747 103 L CB -0.457 41.478 42.059 -0.207 0.000 0.896 103 L HN 0.249 nan 8.230 nan 0.000 0.432 104 D N -0.881 119.396 120.400 -0.205 0.000 2.277 104 D HA -0.060 4.583 4.640 0.004 0.000 0.208 104 D C 0.314 176.449 176.300 -0.275 0.000 0.962 104 D CA 0.539 54.436 54.000 -0.172 0.000 0.865 104 D CB 0.349 41.069 40.800 -0.133 0.000 0.939 104 D HN 0.025 nan 8.370 nan 0.000 0.510 105 S N -0.479 114.957 115.700 -0.440 0.000 2.216 105 S HA 0.244 4.717 4.470 0.004 0.000 0.156 105 S C -0.746 173.445 174.600 -0.682 0.000 1.665 105 S CA -0.615 56.972 58.200 -1.022 0.000 1.262 105 S CB 0.361 63.129 63.200 -0.719 0.000 1.207 105 S HN 0.258 nan 8.310 nan 0.000 0.427 106 H N 1.354 120.363 119.070 -0.102 0.000 2.885 106 H HA 0.246 4.804 4.556 0.005 0.000 0.237 106 H C 0.948 176.193 175.328 -0.137 0.000 1.229 106 H CA -0.213 55.776 56.048 -0.097 0.000 0.947 106 H CB 0.179 29.904 29.762 -0.062 0.000 2.223 106 H HN 0.352 nan 8.280 nan 0.000 0.628 107 L N -0.012 121.092 121.223 -0.197 0.000 2.017 107 L HA -0.132 4.210 4.340 0.004 0.000 0.208 107 L C 2.252 178.940 176.870 -0.304 0.000 1.073 107 L CA 1.498 56.114 54.840 -0.374 0.000 0.745 107 L CB -0.216 41.348 42.059 -0.824 0.000 0.894 107 L HN 0.247 nan 8.230 nan 0.000 0.432 108 I N 0.237 120.674 120.570 -0.222 0.000 2.252 108 I HA -0.294 3.879 4.170 0.004 0.000 0.245 108 I C 2.632 178.764 176.117 0.025 0.000 1.102 108 I CA 1.465 62.741 61.300 -0.040 0.000 1.385 108 I CB -0.304 37.684 38.000 -0.021 0.000 1.064 108 I HN 0.334 nan 8.210 nan 0.000 0.414 109 K N 0.447 120.857 120.400 0.017 0.000 2.283 109 K HA -0.121 4.201 4.320 0.004 0.000 0.202 109 K C 1.327 177.950 176.600 0.038 0.000 1.048 109 K CA 1.187 57.495 56.287 0.036 0.000 0.948 109 K CB -0.108 32.421 32.500 0.047 0.000 0.742 109 K HN 0.235 nan 8.250 nan 0.000 0.458 110 E N 0.721 120.946 120.200 0.043 0.000 2.479 110 E HA 0.121 4.473 4.350 0.004 0.000 0.193 110 E C -0.144 176.502 176.600 0.077 0.000 1.049 110 E CA 0.166 56.594 56.400 0.047 0.000 0.870 110 E CB 0.818 30.541 29.700 0.039 0.000 0.944 110 E HN 0.402 nan 8.360 nan 0.000 0.492 111 A N 0.821 123.711 122.820 0.118 0.000 2.310 111 A HA 0.491 4.814 4.320 0.004 0.000 0.300 111 A C 1.198 178.844 177.584 0.105 0.000 1.269 111 A CA 0.175 52.312 52.037 0.166 0.000 0.909 111 A CB 0.437 19.640 19.000 0.339 0.000 1.144 111 A HN 0.163 nan 8.150 nan 0.000 0.540 112 G N 1.488 110.331 108.800 0.073 0.000 2.743 112 G HA2 0.161 4.124 3.960 0.004 0.000 0.206 112 G HA3 0.161 4.124 3.960 0.004 0.000 0.206 112 G C -0.018 174.904 174.900 0.037 0.000 1.115 112 G CA -0.012 45.116 45.100 0.047 0.000 0.782 112 G HN 0.609 nan 8.290 nan 0.000 0.524 113 D N 0.374 120.793 120.400 0.033 0.000 2.341 113 D HA 0.485 5.128 4.640 0.004 0.000 0.245 113 D C 1.445 177.755 176.300 0.017 0.000 1.106 113 D CA 0.231 54.242 54.000 0.017 0.000 0.905 113 D CB 1.766 42.569 40.800 0.005 0.000 1.202 113 D HN 0.053 nan 8.370 nan 0.000 0.426 114 A N 2.397 125.225 122.820 0.013 0.000 1.908 114 A HA -0.202 4.121 4.320 0.004 0.000 0.218 114 A C 1.736 179.326 177.584 0.010 0.000 1.181 114 A CA 1.261 53.307 52.037 0.016 0.000 0.627 114 A CB -0.352 18.656 19.000 0.013 0.000 0.818 114 A HN 0.599 nan 8.150 nan 0.000 0.445 115 E N 0.322 120.518 120.200 -0.006 0.000 2.153 115 E HA -0.151 4.202 4.350 0.004 0.000 0.194 115 E C 2.420 178.986 176.600 -0.056 0.000 0.988 115 E CA 1.518 57.906 56.400 -0.020 0.000 0.811 115 E CB -0.256 29.422 29.700 -0.036 0.000 0.746 115 E HN 0.820 nan 8.360 nan 0.000 0.466 116 S N 0.924 116.573 115.700 -0.085 0.000 2.362 116 S HA -0.095 4.377 4.470 0.004 0.000 0.221 116 S C 2.092 176.631 174.600 -0.101 0.000 1.032 116 S CA 0.630 58.710 58.200 -0.201 0.000 0.973 116 S CB -0.203 62.938 63.200 -0.099 0.000 0.849 116 S HN 0.078 nan 8.310 nan 0.000 0.465 117 R N 0.914 121.443 120.500 0.049 0.000 2.073 117 R HA -0.018 4.325 4.340 0.004 0.000 0.234 117 R C 2.169 178.527 176.300 0.097 0.000 1.134 117 R CA 1.607 57.782 56.100 0.124 0.000 0.952 117 R CB -0.685 29.670 30.300 0.091 0.000 0.850 117 R HN 0.363 nan 8.270 nan 0.000 0.433 118 V N 0.856 120.804 119.914 0.057 0.000 2.343 118 V HA -0.259 3.864 4.120 0.004 0.000 0.247 118 V C 1.999 178.122 176.094 0.049 0.000 1.051 118 V CA 2.059 64.385 62.300 0.045 0.000 1.036 118 V CB -0.684 31.162 31.823 0.038 0.000 0.654 118 V HN 0.377 nan 8.190 nan 0.000 0.451 119 F N 0.176 120.058 119.950 -0.113 0.000 2.095 119 F HA -0.266 4.263 4.527 0.004 0.000 0.298 119 F C 2.267 178.022 175.800 -0.074 0.000 1.104 119 F CA 1.941 59.855 58.000 -0.142 0.000 1.232 119 F CB -0.343 38.486 39.000 -0.285 0.000 0.987 119 F HN 0.178 nan 8.300 nan 0.000 0.475 120 Y N 0.526 120.950 120.300 0.206 0.000 2.263 120 Y HA -0.089 4.464 4.550 0.004 0.000 0.292 120 Y C 2.279 178.128 175.900 -0.085 0.000 1.130 120 Y CA 1.109 59.244 58.100 0.058 0.000 1.179 120 Y CB -1.035 37.510 38.460 0.141 0.000 0.998 120 Y HN 0.093 nan 8.280 nan 0.000 0.532 121 L N -0.017 121.254 121.223 0.080 0.000 2.141 121 L HA -0.196 4.147 4.340 0.004 0.000 0.209 121 L C 2.526 179.314 176.870 -0.138 0.000 1.094 121 L CA 1.388 56.206 54.840 -0.038 0.000 0.763 121 L CB -0.461 41.577 42.059 -0.035 0.000 0.908 121 L HN 0.127 nan 8.230 nan 0.000 0.437 122 K N 0.545 120.876 120.400 -0.116 0.000 2.032 122 K HA -0.253 4.070 4.320 0.004 0.000 0.209 122 K C 2.246 178.736 176.600 -0.184 0.000 1.048 122 K CA 1.733 57.957 56.287 -0.105 0.000 0.927 122 K CB -0.119 32.334 32.500 -0.078 0.000 0.712 122 K HN 0.175 nan 8.250 nan 0.000 0.441 123 M N 0.954 120.417 119.600 -0.227 0.000 2.159 123 M HA -0.206 4.276 4.480 0.004 0.000 0.263 123 M C 2.205 178.465 176.300 -0.066 0.000 1.063 123 M CA 1.692 56.917 55.300 -0.125 0.000 1.110 123 M CB -0.086 32.408 32.600 -0.176 0.000 1.374 123 M HN 0.089 nan 8.290 nan 0.000 0.411 124 K N -0.395 119.925 120.400 -0.132 0.000 2.057 124 K HA -0.141 4.182 4.320 0.004 0.000 0.207 124 K C 1.840 178.301 176.600 -0.231 0.000 1.049 124 K CA 1.707 57.916 56.287 -0.129 0.000 0.931 124 K CB -0.496 31.953 32.500 -0.084 0.000 0.714 124 K HN 0.498 nan 8.250 nan 0.000 0.440 125 G N 0.974 109.432 108.800 -0.570 0.000 2.418 125 G HA2 -0.261 3.702 3.960 0.004 0.000 0.217 125 G HA3 -0.261 3.702 3.960 0.004 0.000 0.217 125 G C 1.045 175.410 174.900 -0.892 0.000 1.158 125 G CA 1.126 45.495 45.100 -1.218 0.000 0.771 125 G HN 0.334 nan 8.290 nan 0.000 0.545 126 D N -0.014 120.033 120.400 -0.588 0.000 2.104 126 D HA -0.100 4.543 4.640 0.004 0.000 0.194 126 D C 2.135 177.752 176.300 -1.139 0.000 0.994 126 D CA 0.955 54.566 54.000 -0.648 0.000 0.830 126 D CB -0.318 40.186 40.800 -0.494 0.000 0.959 126 D HN 0.441 nan 8.370 nan 0.000 0.452 127 Y N -0.610 119.318 120.300 -0.620 0.000 2.337 127 Y HA -0.116 4.437 4.550 0.005 0.000 0.293 127 Y C 2.150 177.808 175.900 -0.404 0.000 1.123 127 Y CA 0.560 58.368 58.100 -0.488 0.000 1.201 127 Y CB -0.435 37.842 38.460 -0.305 0.000 1.011 127 Y HN 0.024 nan 8.280 nan 0.000 0.545 128 Y N -0.095 120.068 120.300 -0.229 0.000 2.224 128 Y HA -0.229 4.324 4.550 0.004 0.000 0.289 128 Y C 2.641 178.450 175.900 -0.152 0.000 1.146 128 Y CA 1.498 59.492 58.100 -0.177 0.000 1.182 128 Y CB -0.469 37.872 38.460 -0.198 0.000 0.983 128 Y HN 0.003 nan 8.280 nan 0.000 0.524 129 R N -0.722 119.720 120.500 -0.096 0.000 2.091 129 R HA -0.221 4.122 4.340 0.004 0.000 0.238 129 R C 1.741 178.045 176.300 0.006 0.000 1.136 129 R CA 1.852 57.958 56.100 0.010 0.000 0.959 129 R CB -0.518 29.817 30.300 0.058 0.000 0.856 129 R HN 0.257 nan 8.270 nan 0.000 0.437 130 Y N 0.795 121.050 120.300 -0.075 0.000 2.242 130 Y HA -0.121 4.433 4.550 0.005 0.000 0.291 130 Y C 2.134 177.949 175.900 -0.141 0.000 1.137 130 Y CA 0.648 58.663 58.100 -0.142 0.000 1.181 130 Y CB -0.707 37.626 38.460 -0.212 0.000 0.989 130 Y HN 0.046 nan 8.280 nan 0.000 0.527 131 L N -0.599 120.643 121.223 0.031 0.000 2.042 131 L HA -0.229 4.114 4.340 0.004 0.000 0.210 131 L C 2.634 179.499 176.870 -0.007 0.000 1.076 131 L CA 1.275 56.114 54.840 -0.003 0.000 0.749 131 L CB -0.865 41.207 42.059 0.021 0.000 0.893 131 L HN 0.197 nan 8.230 nan 0.000 0.432 132 A N -0.287 122.558 122.820 0.041 0.000 1.972 132 A HA -0.200 4.123 4.320 0.004 0.000 0.219 132 A C 2.124 179.699 177.584 -0.016 0.000 1.169 132 A CA 1.407 53.469 52.037 0.042 0.000 0.635 132 A CB -0.387 18.678 19.000 0.108 0.000 0.810 132 A HN 0.458 nan 8.150 nan 0.000 0.446 133 E N -0.434 119.734 120.200 -0.053 0.000 2.153 133 E HA -0.129 4.223 4.350 0.004 0.000 0.194 133 E C 1.636 178.056 176.600 -0.299 0.000 0.988 133 E CA 1.572 57.893 56.400 -0.132 0.000 0.811 133 E CB -0.164 29.444 29.700 -0.153 0.000 0.746 133 E HN 0.675 nan 8.360 nan 0.000 0.466 134 V N -2.789 116.901 119.914 -0.374 0.000 3.578 134 V HA 0.449 4.572 4.120 0.004 0.000 0.290 134 V C 0.512 176.555 176.094 -0.085 0.000 1.376 134 V CA -0.173 61.872 62.300 -0.424 0.000 1.083 134 V CB 0.217 31.607 31.823 -0.722 0.000 0.911 134 V HN 0.043 nan 8.190 nan 0.000 0.433 135 A N 1.220 124.015 122.820 -0.042 0.000 2.363 135 A HA 0.628 4.951 4.320 0.004 0.000 0.270 135 A C 1.011 178.620 177.584 0.042 0.000 1.121 135 A CA 0.541 52.586 52.037 0.013 0.000 0.800 135 A CB 0.571 19.581 19.000 0.017 0.000 1.052 135 A HN 0.950 nan 8.150 nan 0.000 0.493 136 T N -0.715 113.870 114.554 0.052 0.000 3.130 136 T HA 0.403 4.756 4.350 0.004 0.000 0.288 136 T C 0.790 175.515 174.700 0.041 0.000 0.936 136 T CA 0.655 62.789 62.100 0.056 0.000 0.897 136 T CB -0.300 68.615 68.868 0.079 0.000 1.178 136 T HN 1.051 nan 8.240 nan 0.000 0.543 137 G N 0.838 109.660 108.800 0.036 0.000 2.736 137 G HA2 0.440 4.403 3.960 0.004 0.000 0.229 137 G HA3 0.440 4.403 3.960 0.004 0.000 0.229 137 G C 0.050 174.964 174.900 0.023 0.000 1.380 137 G CA -0.233 44.884 45.100 0.029 0.000 1.040 137 G HN 0.097 nan 8.290 nan 0.000 0.568 138 D N -0.157 120.255 120.400 0.020 0.000 2.312 138 D HA -0.020 4.622 4.640 0.004 0.000 0.211 138 D C 1.150 177.459 176.300 0.015 0.000 0.964 138 D CA 0.649 54.658 54.000 0.015 0.000 0.877 138 D CB 0.207 41.015 40.800 0.013 0.000 0.924 138 D HN 0.198 nan 8.370 nan 0.000 0.515 139 D N 0.128 120.539 120.400 0.018 0.000 2.340 139 D HA -0.036 4.607 4.640 0.004 0.000 0.220 139 D C 1.786 178.099 176.300 0.022 0.000 1.039 139 D CA 0.084 54.095 54.000 0.018 0.000 0.866 139 D CB 0.263 41.076 40.800 0.023 0.000 0.913 139 D HN 0.218 nan 8.370 nan 0.000 0.523 140 K N 1.416 121.830 120.400 0.023 0.000 2.063 140 K HA -0.173 4.150 4.320 0.004 0.000 0.208 140 K C 1.705 178.321 176.600 0.026 0.000 1.048 140 K CA 1.179 57.483 56.287 0.027 0.000 0.928 140 K CB 0.228 32.743 32.500 0.024 0.000 0.713 140 K HN -0.045 nan 8.250 nan 0.000 0.442 141 K N -0.013 120.398 120.400 0.018 0.000 2.097 141 K HA -0.115 4.208 4.320 0.004 0.000 0.206 141 K C 2.289 178.895 176.600 0.010 0.000 1.049 141 K CA 1.341 57.639 56.287 0.018 0.000 0.933 141 K CB -0.048 32.459 32.500 0.011 0.000 0.717 141 K HN 0.132 nan 8.250 nan 0.000 0.442 142 R N 0.597 121.095 120.500 -0.003 0.000 2.092 142 R HA -0.038 4.305 4.340 0.004 0.000 0.231 142 R C 2.289 178.552 176.300 -0.062 0.000 1.119 142 R CA 1.145 57.226 56.100 -0.032 0.000 0.970 142 R CB -0.270 30.012 30.300 -0.029 0.000 0.864 142 R HN 0.177 nan 8.270 nan 0.000 0.440 143 I N 0.604 121.165 120.570 -0.015 0.000 2.179 143 I HA -0.301 3.872 4.170 0.004 0.000 0.242 143 I C 2.216 178.331 176.117 -0.003 0.000 1.088 143 I CA 1.400 62.704 61.300 0.006 0.000 1.357 143 I CB -0.248 37.808 38.000 0.093 0.000 1.051 143 I HN 0.137 nan 8.210 nan 0.000 0.409 144 I N 0.639 121.249 120.570 0.067 0.000 2.208 144 I HA -0.340 3.833 4.170 0.004 0.000 0.245 144 I C 2.147 178.347 176.117 0.139 0.000 1.097 144 I CA 1.754 63.160 61.300 0.177 0.000 1.363 144 I CB -0.447 37.649 38.000 0.160 0.000 1.051 144 I HN 0.262 nan 8.210 nan 0.000 0.413 145 D N 0.226 120.641 120.400 0.026 0.000 2.178 145 D HA -0.134 4.509 4.640 0.004 0.000 0.202 145 D C 2.260 178.458 176.300 -0.169 0.000 0.974 145 D CA 1.077 55.063 54.000 -0.024 0.000 0.841 145 D CB 0.181 40.965 40.800 -0.028 0.000 0.953 145 D HN 0.099 nan 8.370 nan 0.000 0.478 146 S N -0.457 115.049 115.700 -0.323 0.000 2.368 146 S HA -0.139 4.334 4.470 0.004 0.000 0.225 146 S C 2.041 176.287 174.600 -0.590 0.000 1.030 146 S CA 0.991 58.822 58.200 -0.615 0.000 0.999 146 S CB -0.365 62.073 63.200 -1.270 0.000 0.844 146 S HN 0.435 nan 8.310 nan 0.000 0.459 147 A N 1.975 124.533 122.820 -0.437 0.000 1.877 147 A HA -0.152 4.170 4.320 0.004 0.000 0.216 147 A C 2.073 179.274 177.584 -0.639 0.000 1.186 147 A CA 1.755 53.512 52.037 -0.466 0.000 0.620 147 A CB -0.648 18.211 19.000 -0.234 0.000 0.822 147 A HN 0.460 nan 8.150 nan 0.000 0.443 148 R N -0.209 119.977 120.500 -0.522 0.000 2.083 148 R HA -0.141 4.202 4.340 0.004 0.000 0.237 148 R C 2.325 178.456 176.300 -0.282 0.000 1.137 148 R CA 2.066 57.934 56.100 -0.387 0.000 0.951 148 R CB -0.411 29.909 30.300 0.032 0.000 0.851 148 R HN 0.474 nan 8.270 nan 0.000 0.434 149 S N 0.275 115.833 115.700 -0.237 0.000 2.368 149 S HA -0.120 4.353 4.470 0.004 0.000 0.225 149 S C 1.959 176.417 174.600 -0.236 0.000 1.030 149 S CA 1.145 59.233 58.200 -0.186 0.000 0.999 149 S CB -0.207 62.892 63.200 -0.168 0.000 0.844 149 S HN 0.587 nan 8.310 nan 0.000 0.459 150 A N 0.705 123.329 122.820 -0.327 0.000 1.877 150 A HA -0.081 4.242 4.320 0.004 0.000 0.216 150 A C 1.908 179.273 177.584 -0.364 0.000 1.186 150 A CA 1.412 53.255 52.037 -0.324 0.000 0.620 150 A CB -1.007 17.772 19.000 -0.367 0.000 0.822 150 A HN 0.496 nan 8.150 nan 0.000 0.443 151 Y N -0.311 119.656 120.300 -0.555 0.000 2.165 151 Y HA -0.231 4.321 4.550 0.004 0.000 0.286 151 Y C 2.696 178.138 175.900 -0.763 0.000 1.155 151 Y CA 1.754 59.358 58.100 -0.826 0.000 1.164 151 Y CB -0.803 36.707 38.460 -1.583 0.000 0.978 151 Y HN 0.443 nan 8.280 nan 0.000 0.513 152 Q N 0.512 120.041 119.800 -0.450 0.000 2.084 152 Q HA -0.193 4.150 4.340 0.004 0.000 0.202 152 Q C 2.208 178.152 176.000 -0.093 0.000 0.978 152 Q CA 1.950 57.648 55.803 -0.177 0.000 0.844 152 Q CB -0.293 28.436 28.738 -0.015 0.000 0.898 152 Q HN 0.580 nan 8.270 nan 0.000 0.426 153 E N -0.922 119.215 120.200 -0.106 0.000 2.051 153 E HA -0.222 4.130 4.350 0.004 0.000 0.192 153 E C 1.753 178.325 176.600 -0.047 0.000 0.991 153 E CA 1.084 57.447 56.400 -0.061 0.000 0.799 153 E CB -0.242 29.420 29.700 -0.064 0.000 0.748 153 E HN 0.451 nan 8.360 nan 0.000 0.449 154 A N 1.068 123.844 122.820 -0.073 0.000 1.908 154 A HA -0.233 4.089 4.320 0.004 0.000 0.218 154 A C 2.200 179.775 177.584 -0.015 0.000 1.181 154 A CA 1.862 53.875 52.037 -0.040 0.000 0.627 154 A CB -0.635 18.336 19.000 -0.047 0.000 0.818 154 A HN 0.471 nan 8.150 nan 0.000 0.445 155 M N -0.393 119.192 119.600 -0.026 0.000 2.086 155 M HA -0.183 4.299 4.480 0.004 0.000 0.261 155 M C 1.311 177.638 176.300 0.045 0.000 1.067 155 M CA 2.309 57.630 55.300 0.036 0.000 1.116 155 M CB -0.286 32.367 32.600 0.089 0.000 1.348 155 M HN 0.346 nan 8.290 nan 0.000 0.407 156 D N 0.449 120.868 120.400 0.032 0.000 2.097 156 D HA -0.136 4.507 4.640 0.004 0.000 0.195 156 D C 1.961 178.277 176.300 0.027 0.000 0.989 156 D CA 1.697 55.717 54.000 0.034 0.000 0.827 156 D CB -0.449 40.366 40.800 0.025 0.000 0.966 156 D HN 0.475 nan 8.370 nan 0.000 0.456 157 I N 0.724 121.305 120.570 0.019 0.000 2.179 157 I HA -0.240 3.933 4.170 0.004 0.000 0.242 157 I C 2.408 178.539 176.117 0.023 0.000 1.088 157 I CA 0.762 62.074 61.300 0.019 0.000 1.357 157 I CB -0.212 37.798 38.000 0.018 0.000 1.051 157 I HN -0.119 nan 8.210 nan 0.000 0.409 158 S N 0.670 116.385 115.700 0.026 0.000 2.365 158 S HA -0.229 4.244 4.470 0.004 0.000 0.225 158 S C 1.984 176.602 174.600 0.029 0.000 1.039 158 S CA 1.529 59.746 58.200 0.029 0.000 1.033 158 S CB -0.234 62.987 63.200 0.035 0.000 0.887 158 S HN 0.381 nan 8.310 nan 0.000 0.447 159 K N 0.761 121.182 120.400 0.035 0.000 2.148 159 K HA -0.039 4.284 4.320 0.004 0.000 0.204 159 K C 2.250 178.867 176.600 0.027 0.000 1.050 159 K CA 0.928 57.236 56.287 0.035 0.000 0.942 159 K CB -0.088 32.439 32.500 0.044 0.000 0.724 159 K HN 0.228 nan 8.250 nan 0.000 0.446 160 K N 0.749 121.164 120.400 0.025 0.000 2.116 160 K HA -0.093 4.230 4.320 0.004 0.000 0.203 160 K C 1.299 177.910 176.600 0.017 0.000 1.052 160 K CA 1.127 57.427 56.287 0.021 0.000 0.952 160 K CB 0.415 32.927 32.500 0.020 0.000 0.729 160 K HN -0.023 nan 8.250 nan 0.000 0.446 161 E N -0.565 119.645 120.200 0.017 0.000 2.490 161 E HA 0.159 4.512 4.350 0.004 0.000 0.209 161 E C -0.008 176.599 176.600 0.011 0.000 0.971 161 E CA 0.254 56.662 56.400 0.013 0.000 0.988 161 E CB 0.817 30.525 29.700 0.014 0.000 1.029 161 E HN 0.280 nan 8.360 nan 0.000 0.496 162 M N 1.342 120.949 119.600 0.012 0.000 2.591 162 M HA 0.388 4.870 4.480 0.004 0.000 0.306 162 M C -2.539 173.764 176.300 0.005 0.000 1.190 162 M CA -2.139 53.166 55.300 0.008 0.000 0.889 162 M CB 2.653 35.260 32.600 0.011 0.000 1.728 162 M HN -0.277 nan 8.290 nan 0.000 0.458 163 P HA 0.188 nan 4.420 nan 0.000 0.274 163 P C -2.429 174.865 177.300 -0.009 0.000 1.237 163 P CA -1.103 61.991 63.100 -0.009 0.000 0.793 163 P CB -0.005 31.681 31.700 -0.022 0.000 0.977 164 P HA -0.081 nan 4.420 nan 0.000 0.226 164 P C 1.193 178.474 177.300 -0.031 0.000 1.153 164 P CA 1.495 64.587 63.100 -0.012 0.000 0.777 164 P CB -0.580 31.114 31.700 -0.009 0.000 0.794 165 T N -5.209 109.318 114.554 -0.044 0.000 3.081 165 T HA 0.010 4.363 4.350 0.004 0.000 0.250 165 T C 0.924 175.598 174.700 -0.042 0.000 1.100 165 T CA -0.367 61.696 62.100 -0.061 0.000 1.038 165 T CB -0.796 68.029 68.868 -0.072 0.000 0.962 165 T HN 0.010 nan 8.240 nan 0.000 0.516 166 N N 2.828 121.515 118.700 -0.023 0.000 2.412 166 N HA 0.030 4.773 4.740 0.004 0.000 0.258 166 N C -1.937 173.571 175.510 -0.005 0.000 1.236 166 N CA -1.130 51.913 53.050 -0.011 0.000 0.882 166 N CB 1.551 40.037 38.487 -0.001 0.000 1.066 166 N HN -0.003 nan 8.380 nan 0.000 0.465 167 P HA -0.046 nan 4.420 nan 0.000 0.218 167 P C 1.327 178.644 177.300 0.028 0.000 1.149 167 P CA 1.050 64.154 63.100 0.008 0.000 0.817 167 P CB 0.281 31.987 31.700 0.010 0.000 0.785 168 I N -0.815 119.780 120.570 0.040 0.000 2.202 168 I HA -0.224 3.949 4.170 0.004 0.000 0.242 168 I C 2.707 178.851 176.117 0.045 0.000 1.091 168 I CA 1.298 62.635 61.300 0.061 0.000 1.368 168 I CB -0.476 37.570 38.000 0.078 0.000 1.058 168 I HN -0.146 nan 8.210 nan 0.000 0.410 169 R N 1.451 121.971 120.500 0.034 0.000 2.083 169 R HA -0.180 4.162 4.340 0.004 0.000 0.237 169 R C 2.339 178.660 176.300 0.036 0.000 1.137 169 R CA 1.599 57.719 56.100 0.034 0.000 0.951 169 R CB -0.257 30.058 30.300 0.025 0.000 0.851 169 R HN 0.308 nan 8.270 nan 0.000 0.434 170 L N -0.548 120.690 121.223 0.024 0.000 2.046 170 L HA -0.070 4.273 4.340 0.004 0.000 0.208 170 L C 2.601 179.493 176.870 0.036 0.000 1.077 170 L CA 1.436 56.290 54.840 0.023 0.000 0.747 170 L CB -0.699 41.358 42.059 -0.002 0.000 0.896 170 L HN 0.474 nan 8.230 nan 0.000 0.432 171 G N 0.003 108.824 108.800 0.036 0.000 2.408 171 G HA2 -0.259 3.703 3.960 0.004 0.000 0.217 171 G HA3 -0.259 3.703 3.960 0.004 0.000 0.217 171 G C 1.575 176.501 174.900 0.044 0.000 1.150 171 G CA 0.658 45.783 45.100 0.041 0.000 0.776 171 G HN 0.220 nan 8.290 nan 0.000 0.542 172 L N 1.502 122.751 121.223 0.044 0.000 1.989 172 L HA 0.081 4.424 4.340 0.004 0.000 0.211 172 L C 3.002 179.897 176.870 0.042 0.000 1.071 172 L CA 2.441 57.306 54.840 0.041 0.000 0.749 172 L CB -0.822 41.263 42.059 0.043 0.000 0.890 172 L HN 0.212 nan 8.230 nan 0.000 0.431 173 A N -0.637 122.229 122.820 0.077 0.000 1.902 173 A HA -0.196 4.127 4.320 0.004 0.000 0.217 173 A C 2.274 179.925 177.584 0.111 0.000 1.181 173 A CA 1.861 53.971 52.037 0.121 0.000 0.623 173 A CB -1.092 17.975 19.000 0.112 0.000 0.818 173 A HN 0.537 nan 8.150 nan 0.000 0.443 174 L N 0.462 121.733 121.223 0.081 0.000 1.990 174 L HA -0.236 4.107 4.340 0.004 0.000 0.213 174 L C 1.862 178.785 176.870 0.088 0.000 1.072 174 L CA 2.627 57.515 54.840 0.080 0.000 0.755 174 L CB -0.692 41.396 42.059 0.049 0.000 0.889 174 L HN 0.366 nan 8.230 nan 0.000 0.432 175 N N -1.227 117.496 118.700 0.037 0.000 2.216 175 N HA -0.176 4.567 4.740 0.004 0.000 0.183 175 N C 1.661 177.075 175.510 -0.160 0.000 1.017 175 N CA 1.188 54.236 53.050 -0.004 0.000 0.861 175 N CB -0.523 37.977 38.487 0.021 0.000 0.986 175 N HN 0.372 nan 8.380 nan 0.000 0.428 176 F N 1.453 121.081 119.950 -0.536 0.000 2.186 176 F HA -0.037 4.493 4.527 0.004 0.000 0.299 176 F C 2.529 178.202 175.800 -0.212 0.000 1.090 176 F CA 0.772 58.340 58.000 -0.720 0.000 1.307 176 F CB -0.896 37.755 39.000 -0.580 0.000 1.019 176 F HN -0.012 nan 8.300 nan 0.000 0.489 177 S N -0.351 115.415 115.700 0.111 0.000 2.368 177 S HA -0.136 4.337 4.470 0.004 0.000 0.225 177 S C 2.237 176.993 174.600 0.260 0.000 1.030 177 S CA 1.580 59.915 58.200 0.224 0.000 0.999 177 S CB -0.723 62.667 63.200 0.318 0.000 0.844 177 S HN 0.156 nan 8.310 nan 0.000 0.459 178 V N 1.541 121.633 119.914 0.297 0.000 2.343 178 V HA -0.119 4.004 4.120 0.004 0.000 0.247 178 V C 2.032 178.238 176.094 0.186 0.000 1.051 178 V CA 2.159 64.641 62.300 0.304 0.000 1.036 178 V CB -1.040 30.948 31.823 0.274 0.000 0.654 178 V HN 0.671 nan 8.190 nan 0.000 0.451 179 F N 0.810 120.759 119.950 -0.002 0.000 2.065 179 F HA -0.284 4.246 4.527 0.004 0.000 0.298 179 F C 2.566 178.330 175.800 -0.060 0.000 1.112 179 F CA 2.304 60.294 58.000 -0.017 0.000 1.212 179 F CB -0.535 38.457 39.000 -0.014 0.000 0.975 179 F HN 0.260 nan 8.300 nan 0.000 0.476 180 H N -1.596 117.424 119.070 -0.084 0.000 2.352 180 H HA -0.202 4.356 4.556 0.004 0.000 0.299 180 H C 2.087 177.214 175.328 -0.335 0.000 1.097 180 H CA 2.133 58.012 56.048 -0.281 0.000 1.311 180 H CB -1.134 28.490 29.762 -0.229 0.000 1.377 180 H HN 0.477 nan 8.280 nan 0.000 0.504 181 Y N 1.494 121.609 120.300 -0.307 0.000 2.184 181 Y HA -0.110 4.444 4.550 0.006 0.000 0.290 181 Y C 2.233 177.936 175.900 -0.329 0.000 1.129 181 Y CA 1.243 59.049 58.100 -0.490 0.000 1.144 181 Y CB 0.401 38.279 38.460 -0.970 0.000 0.995 181 Y HN 0.044 nan 8.280 nan 0.000 0.513 182 E N -0.833 119.340 120.200 -0.045 0.000 2.276 182 E HA 0.005 4.358 4.350 0.004 0.000 0.193 182 E C 1.812 178.338 176.600 -0.123 0.000 0.983 182 E CA 0.636 57.028 56.400 -0.014 0.000 0.861 182 E CB 0.538 30.309 29.700 0.119 0.000 0.817 182 E HN 0.448 nan 8.360 nan 0.000 0.485 183 I N -0.165 120.250 120.570 -0.258 0.000 3.194 183 I HA 0.122 4.295 4.170 0.004 0.000 0.271 183 I C 1.882 177.757 176.117 -0.403 0.000 1.150 183 I CA 0.538 61.645 61.300 -0.321 0.000 1.440 183 I CB -0.973 36.791 38.000 -0.394 0.000 1.276 183 I HN -0.148 nan 8.210 nan 0.000 0.457 184 A N 0.699 123.160 122.820 -0.598 0.000 2.275 184 A HA 0.046 4.368 4.320 0.004 0.000 0.212 184 A C 0.901 178.333 177.584 -0.254 0.000 1.201 184 A CA 0.354 52.142 52.037 -0.416 0.000 0.843 184 A CB -0.731 18.006 19.000 -0.439 0.000 0.873 184 A HN 0.540 nan 8.150 nan 0.000 0.492 185 N N -0.491 118.043 118.700 -0.276 0.000 2.740 185 N HA -0.158 4.585 4.740 0.004 0.000 0.248 185 N C -0.640 174.723 175.510 -0.245 0.000 1.062 185 N CA 1.039 53.935 53.050 -0.256 0.000 0.704 185 N CB -1.569 36.810 38.487 -0.181 0.000 0.968 185 N HN 0.192 nan 8.380 nan 0.000 0.547 186 S N -0.254 115.282 115.700 -0.274 0.000 2.204 186 S HA 0.269 4.742 4.470 0.004 0.000 0.178 186 S C -1.606 172.823 174.600 -0.285 0.000 1.493 186 S CA -0.594 57.464 58.200 -0.237 0.000 1.266 186 S CB 1.524 64.615 63.200 -0.183 0.000 1.232 186 S HN 0.278 nan 8.310 nan 0.000 0.406 187 P HA -0.120 nan 4.420 nan 0.000 0.218 187 P C 1.004 178.201 177.300 -0.173 0.000 1.149 187 P CA 1.119 64.008 63.100 -0.350 0.000 0.817 187 P CB 0.338 31.769 31.700 -0.448 0.000 0.785 188 E N 0.005 120.113 120.200 -0.154 0.000 2.077 188 E HA -0.206 4.146 4.350 0.004 0.000 0.193 188 E C 2.143 178.663 176.600 -0.132 0.000 0.989 188 E CA 0.988 57.325 56.400 -0.105 0.000 0.800 188 E CB -0.272 29.371 29.700 -0.095 0.000 0.746 188 E HN 0.223 nan 8.360 nan 0.000 0.452 189 E N 1.001 121.066 120.200 -0.226 0.000 2.077 189 E HA -0.159 4.194 4.350 0.004 0.000 0.193 189 E C 1.854 178.284 176.600 -0.283 0.000 0.989 189 E CA 1.308 57.498 56.400 -0.351 0.000 0.800 189 E CB -0.184 29.121 29.700 -0.658 0.000 0.746 189 E HN 0.237 nan 8.360 nan 0.000 0.452 190 A N 0.463 123.167 122.820 -0.194 0.000 1.883 190 A HA -0.174 4.149 4.320 0.004 0.000 0.217 190 A C 2.341 179.999 177.584 0.123 0.000 1.186 190 A CA 1.700 53.712 52.037 -0.040 0.000 0.624 190 A CB -0.764 18.075 19.000 -0.268 0.000 0.822 190 A HN 0.355 nan 8.150 nan 0.000 0.444 191 I N -0.953 119.680 120.570 0.106 0.000 2.252 191 I HA -0.203 3.970 4.170 0.004 0.000 0.245 191 I C 2.841 179.023 176.117 0.109 0.000 1.102 191 I CA 1.481 62.903 61.300 0.204 0.000 1.385 191 I CB -0.250 37.845 38.000 0.159 0.000 1.064 191 I HN 0.395 nan 8.210 nan 0.000 0.414 192 S N 0.857 116.576 115.700 0.032 0.000 2.368 192 S HA -0.185 4.288 4.470 0.004 0.000 0.225 192 S C 2.013 176.632 174.600 0.033 0.000 1.030 192 S CA 1.370 59.578 58.200 0.014 0.000 0.999 192 S CB -0.324 62.857 63.200 -0.031 0.000 0.844 192 S HN 0.323 nan 8.310 nan 0.000 0.459 193 L N 1.862 123.100 121.223 0.025 0.000 2.017 193 L HA 0.125 4.467 4.340 0.004 0.000 0.208 193 L C 2.471 179.405 176.870 0.107 0.000 1.073 193 L CA 2.180 57.054 54.840 0.057 0.000 0.745 193 L CB -1.300 40.786 42.059 0.045 0.000 0.894 193 L HN 0.314 nan 8.230 nan 0.000 0.432 194 A N -0.473 122.436 122.820 0.148 0.000 1.902 194 A HA -0.257 4.066 4.320 0.004 0.000 0.217 194 A C 2.468 180.127 177.584 0.126 0.000 1.181 194 A CA 1.994 54.118 52.037 0.146 0.000 0.623 194 A CB -0.622 18.476 19.000 0.163 0.000 0.818 194 A HN 0.549 nan 8.150 nan 0.000 0.443 195 K N -1.121 119.338 120.400 0.098 0.000 2.062 195 K HA -0.121 4.202 4.320 0.004 0.000 0.205 195 K C 2.151 178.827 176.600 0.126 0.000 1.051 195 K CA 1.759 58.096 56.287 0.084 0.000 0.941 195 K CB -0.420 32.103 32.500 0.038 0.000 0.719 195 K HN 0.373 nan 8.250 nan 0.000 0.440 196 T N 0.012 114.624 114.554 0.097 0.000 2.746 196 T HA -0.106 4.247 4.350 0.004 0.000 0.267 196 T C 1.646 176.408 174.700 0.102 0.000 1.039 196 T CA 2.176 64.329 62.100 0.089 0.000 1.142 196 T CB -0.414 68.492 68.868 0.063 0.000 0.866 196 T HN 0.378 nan 8.240 nan 0.000 0.444 197 T N 1.266 115.887 114.554 0.112 0.000 2.684 197 T HA -0.049 4.303 4.350 0.004 0.000 0.267 197 T C 1.394 176.155 174.700 0.103 0.000 1.036 197 T CA 1.535 63.695 62.100 0.099 0.000 1.148 197 T CB -0.648 68.282 68.868 0.104 0.000 0.863 197 T HN 0.478 nan 8.240 nan 0.000 0.436 198 F N 2.402 122.357 119.950 0.008 0.000 2.095 198 F HA -0.166 4.363 4.527 0.003 0.000 0.298 198 F C 1.974 177.774 175.800 -0.001 0.000 1.104 198 F CA 1.550 59.546 58.000 -0.007 0.000 1.232 198 F CB -0.329 38.662 39.000 -0.015 0.000 0.987 198 F HN 0.058 nan 8.300 nan 0.000 0.475 199 D N -0.010 120.541 120.400 0.252 0.000 2.144 199 D HA -0.189 4.453 4.640 0.004 0.000 0.200 199 D C 2.148 178.471 176.300 0.039 0.000 0.978 199 D CA 1.451 55.547 54.000 0.160 0.000 0.833 199 D CB -0.462 40.433 40.800 0.159 0.000 0.961 199 D HN 0.505 nan 8.370 nan 0.000 0.470 200 E N 0.235 120.454 120.200 0.032 0.000 2.106 200 E HA -0.094 4.259 4.350 0.004 0.000 0.192 200 E C 1.958 178.541 176.600 -0.028 0.000 0.984 200 E CA 0.826 57.234 56.400 0.013 0.000 0.806 200 E CB 0.091 29.806 29.700 0.025 0.000 0.750 200 E HN 0.173 nan 8.360 nan 0.000 0.458 201 A N 0.914 123.684 122.820 -0.083 0.000 1.873 201 A HA -0.174 4.148 4.320 0.004 0.000 0.215 201 A C 2.163 179.647 177.584 -0.167 0.000 1.186 201 A CA 1.278 53.231 52.037 -0.139 0.000 0.616 201 A CB -0.398 18.480 19.000 -0.205 0.000 0.823 201 A HN 0.244 nan 8.150 nan 0.000 0.442 202 M N -0.218 119.239 119.600 -0.239 0.000 2.089 202 M HA -0.241 4.241 4.480 0.004 0.000 0.257 202 M C 2.429 178.714 176.300 -0.024 0.000 1.071 202 M CA 1.915 57.109 55.300 -0.176 0.000 1.096 202 M CB -1.323 31.202 32.600 -0.124 0.000 1.330 202 M HN 0.503 nan 8.290 nan 0.000 0.403 203 A N -0.985 121.842 122.820 0.012 0.000 2.121 203 A HA -0.164 4.158 4.320 0.004 0.000 0.218 203 A C 1.746 179.426 177.584 0.159 0.000 1.154 203 A CA 1.983 54.070 52.037 0.084 0.000 0.679 203 A CB -0.663 18.376 19.000 0.064 0.000 0.795 203 A HN 0.539 nan 8.150 nan 0.000 0.458 204 D N -1.264 119.174 120.400 0.063 0.000 2.379 204 D HA 0.158 4.801 4.640 0.004 0.000 0.208 204 D C 1.528 177.774 176.300 -0.090 0.000 1.065 204 D CA -0.056 53.929 54.000 -0.024 0.000 0.848 204 D CB -0.102 40.668 40.800 -0.050 0.000 0.949 204 D HN 0.350 nan 8.370 nan 0.000 0.509 205 L N 0.662 121.896 121.223 0.019 0.000 2.127 205 L HA -0.173 4.170 4.340 0.004 0.000 0.211 205 L C 2.330 179.271 176.870 0.118 0.000 1.089 205 L CA 1.226 56.119 54.840 0.088 0.000 0.757 205 L CB -0.799 41.360 42.059 0.167 0.000 0.899 205 L HN 0.428 nan 8.230 nan 0.000 0.434 206 H N -0.967 118.153 119.070 0.082 0.000 2.518 206 H HA -0.116 4.442 4.556 0.004 0.000 0.289 206 H C 1.886 177.233 175.328 0.033 0.000 1.051 206 H CA 1.625 57.702 56.048 0.047 0.000 1.280 206 H CB -0.629 29.149 29.762 0.027 0.000 1.380 206 H HN 0.432 nan 8.280 nan 0.000 0.566 207 T N -1.039 113.233 114.554 -0.470 0.000 3.113 207 T HA 0.219 4.572 4.350 0.004 0.000 0.256 207 T C 0.982 175.615 174.700 -0.111 0.000 1.131 207 T CA -0.257 61.652 62.100 -0.318 0.000 1.074 207 T CB -0.155 68.492 68.868 -0.368 0.000 0.944 207 T HN 0.151 nan 8.240 nan 0.000 0.516 208 L N 2.610 123.806 121.223 -0.046 0.000 2.343 208 L HA 0.510 4.852 4.340 0.004 0.000 0.275 208 L C 0.876 177.758 176.870 0.020 0.000 1.056 208 L CA -1.130 53.716 54.840 0.010 0.000 0.804 208 L CB 1.496 43.599 42.059 0.074 0.000 1.203 208 L HN 0.244 nan 8.230 nan 0.000 0.440 209 S N -0.079 115.632 115.700 0.018 0.000 2.596 209 S HA -0.017 4.456 4.470 0.004 0.000 0.260 209 S C 0.946 175.566 174.600 0.034 0.000 1.336 209 S CA -0.203 58.004 58.200 0.012 0.000 0.993 209 S CB 0.976 64.182 63.200 0.011 0.000 0.923 209 S HN 0.809 nan 8.310 nan 0.000 0.567 210 E N 0.586 120.790 120.200 0.005 0.000 2.058 210 E HA -0.255 4.098 4.350 0.004 0.000 0.194 210 E C 0.929 177.576 176.600 0.079 0.000 0.997 210 E CA 1.834 58.243 56.400 0.015 0.000 0.801 210 E CB -0.272 29.420 29.700 -0.012 0.000 0.746 210 E HN 0.753 nan 8.360 nan 0.000 0.450 211 D N -0.242 120.189 120.400 0.052 0.000 2.144 211 D HA -0.068 4.574 4.640 0.004 0.000 0.200 211 D C 2.106 178.443 176.300 0.061 0.000 0.978 211 D CA 0.941 54.972 54.000 0.052 0.000 0.833 211 D CB -0.240 40.578 40.800 0.030 0.000 0.961 211 D HN 0.058 nan 8.370 nan 0.000 0.470 212 S N -0.219 115.517 115.700 0.060 0.000 2.383 212 S HA -0.159 4.314 4.470 0.004 0.000 0.227 212 S C 1.802 176.447 174.600 0.073 0.000 1.026 212 S CA 0.408 58.638 58.200 0.049 0.000 0.981 212 S CB -0.347 62.873 63.200 0.033 0.000 0.818 212 S HN 0.355 nan 8.310 nan 0.000 0.472 213 Y N 2.482 122.767 120.300 -0.024 0.000 2.128 213 Y HA -0.212 4.340 4.550 0.003 0.000 0.284 213 Y C 2.386 178.273 175.900 -0.021 0.000 1.154 213 Y CA 2.055 60.139 58.100 -0.027 0.000 1.149 213 Y CB -0.195 38.252 38.460 -0.021 0.000 0.976 213 Y HN 0.094 nan 8.280 nan 0.000 0.505 214 K N 0.003 120.497 120.400 0.155 0.000 2.057 214 K HA -0.210 4.113 4.320 0.004 0.000 0.207 214 K C 1.605 178.196 176.600 -0.015 0.000 1.049 214 K CA 1.974 58.298 56.287 0.062 0.000 0.931 214 K CB -0.261 32.291 32.500 0.086 0.000 0.714 214 K HN 0.340 nan 8.250 nan 0.000 0.440 215 D N 0.197 120.593 120.400 -0.005 0.000 2.104 215 D HA -0.122 4.521 4.640 0.004 0.000 0.194 215 D C 2.027 178.295 176.300 -0.053 0.000 0.994 215 D CA 1.360 55.350 54.000 -0.017 0.000 0.830 215 D CB -0.277 40.522 40.800 -0.003 0.000 0.959 215 D HN 0.157 nan 8.370 nan 0.000 0.452 216 S N -0.033 115.612 115.700 -0.091 0.000 2.371 216 S HA -0.120 4.352 4.470 0.004 0.000 0.224 216 S C 2.212 176.701 174.600 -0.185 0.000 1.029 216 S CA 1.726 59.847 58.200 -0.131 0.000 0.978 216 S CB -0.437 62.671 63.200 -0.153 0.000 0.833 216 S HN 0.522 nan 8.310 nan 0.000 0.466 217 T N 0.963 115.355 114.554 -0.270 0.000 2.915 217 T HA 0.007 4.359 4.350 0.004 0.000 0.269 217 T C 1.740 176.360 174.700 -0.134 0.000 1.071 217 T CA 0.848 62.779 62.100 -0.281 0.000 1.132 217 T CB -0.525 68.085 68.868 -0.431 0.000 0.878 217 T HN 0.174 nan 8.240 nan 0.000 0.479 218 L N 0.815 121.985 121.223 -0.088 0.000 2.046 218 L HA 0.130 4.473 4.340 0.004 0.000 0.208 218 L C 2.361 179.213 176.870 -0.030 0.000 1.077 218 L CA 1.605 56.420 54.840 -0.041 0.000 0.747 218 L CB -0.413 41.632 42.059 -0.023 0.000 0.896 218 L HN 0.329 nan 8.230 nan 0.000 0.432 219 I N -1.638 118.910 120.570 -0.037 0.000 2.500 219 I HA -0.255 3.917 4.170 0.004 0.000 0.252 219 I C 2.361 178.475 176.117 -0.006 0.000 1.142 219 I CA 0.991 62.281 61.300 -0.018 0.000 1.451 219 I CB -0.293 37.699 38.000 -0.013 0.000 1.093 219 I HN 0.246 nan 8.210 nan 0.000 0.430 220 M N 0.160 119.738 119.600 -0.037 0.000 2.149 220 M HA -0.272 4.211 4.480 0.004 0.000 0.261 220 M C 2.389 178.792 176.300 0.172 0.000 1.064 220 M CA 1.799 57.109 55.300 0.016 0.000 1.102 220 M CB -0.404 32.062 32.600 -0.223 0.000 1.369 220 M HN 0.172 nan 8.290 nan 0.000 0.408 221 Q N 0.673 120.521 119.800 0.080 0.000 2.170 221 Q HA -0.126 4.217 4.340 0.004 0.000 0.203 221 Q C 1.670 177.674 176.000 0.006 0.000 0.976 221 Q CA 1.486 57.328 55.803 0.065 0.000 0.858 221 Q CB -0.178 28.572 28.738 0.020 0.000 0.907 221 Q HN 0.333 nan 8.270 nan 0.000 0.433 222 L N -0.208 121.009 121.223 -0.009 0.000 2.046 222 L HA -0.134 4.209 4.340 0.004 0.000 0.208 222 L C 2.190 179.004 176.870 -0.094 0.000 1.077 222 L CA 1.484 56.293 54.840 -0.053 0.000 0.747 222 L CB -1.290 40.749 42.059 -0.033 0.000 0.896 222 L HN 0.301 nan 8.230 nan 0.000 0.432 223 L N -1.064 120.144 121.223 -0.026 0.000 2.012 223 L HA -0.251 4.091 4.340 0.004 0.000 0.210 223 L C 2.754 179.529 176.870 -0.158 0.000 1.073 223 L CA 1.186 55.998 54.840 -0.047 0.000 0.748 223 L CB -0.485 41.648 42.059 0.123 0.000 0.891 223 L HN 0.219 nan 8.230 nan 0.000 0.431 224 R N 0.554 120.981 120.500 -0.121 0.000 2.081 224 R HA -0.173 4.170 4.340 0.004 0.000 0.235 224 R C 1.806 177.954 176.300 -0.253 0.000 1.131 224 R CA 1.755 57.704 56.100 -0.252 0.000 0.960 224 R CB -0.624 29.555 30.300 -0.202 0.000 0.856 224 R HN 0.314 nan 8.270 nan 0.000 0.436 225 D N 0.006 120.275 120.400 -0.218 0.000 2.104 225 D HA -0.143 4.500 4.640 0.004 0.000 0.194 225 D C 1.404 177.459 176.300 -0.407 0.000 0.994 225 D CA 1.202 55.054 54.000 -0.246 0.000 0.830 225 D CB -0.376 40.314 40.800 -0.184 0.000 0.959 225 D HN 0.251 nan 8.370 nan 0.000 0.452 226 N N 0.459 118.808 118.700 -0.585 0.000 2.142 226 N HA -0.064 4.678 4.740 0.004 0.000 0.186 226 N C 2.140 176.955 175.510 -1.158 0.000 1.023 226 N CA 0.338 52.678 53.050 -1.183 0.000 0.852 226 N CB -0.462 37.085 38.487 -1.566 0.000 0.998 226 N HN 0.225 nan 8.380 nan 0.000 0.424 227 L N 0.589 121.434 121.223 -0.630 0.000 2.042 227 L HA -0.174 4.169 4.340 0.004 0.000 0.210 227 L C 2.154 178.888 176.870 -0.227 0.000 1.076 227 L CA 1.188 55.843 54.840 -0.308 0.000 0.749 227 L CB -0.754 41.175 42.059 -0.216 0.000 0.893 227 L HN 0.168 nan 8.230 nan 0.000 0.432 228 T N -0.088 114.311 114.554 -0.258 0.000 2.788 228 T HA -0.180 4.173 4.350 0.004 0.000 0.268 228 T C 1.796 176.408 174.700 -0.147 0.000 1.044 228 T CA 1.206 63.204 62.100 -0.169 0.000 1.139 228 T CB -0.209 68.563 68.868 -0.159 0.000 0.867 228 T HN 0.124 nan 8.240 nan 0.000 0.454 229 L N -0.159 120.915 121.223 -0.250 0.000 2.083 229 L HA 0.004 4.346 4.340 0.004 0.000 0.209 229 L C 1.632 178.511 176.870 0.014 0.000 1.083 229 L CA 1.589 56.323 54.840 -0.175 0.000 0.752 229 L CB -0.628 41.240 42.059 -0.318 0.000 0.899 229 L HN 0.357 nan 8.230 nan 0.000 0.433 230 W N -0.347 120.867 121.300 -0.144 0.000 3.003 230 W HA 0.254 4.918 4.660 0.008 0.000 0.257 230 W C 1.173 177.690 176.519 -0.003 0.000 1.308 230 W CA 0.525 57.804 57.345 -0.110 0.000 1.529 230 W CB -1.478 27.851 29.460 -0.217 0.000 1.115 230 W HN 0.279 nan 8.180 nan 0.000 0.659 231 T N 0.000 114.654 114.554 0.167 0.000 3.816 231 T HA 0.000 4.353 4.350 0.004 0.000 0.228 231 T CA 0.000 62.161 62.100 0.101 0.000 1.349 231 T CB 0.000 68.909 68.868 0.069 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658