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 2j4e_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTGDPSQPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF GSLAA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 1.893 121.514 119.600 0.035 0.000 2.334 1 M HA 0.324 4.804 4.480 0.001 0.000 0.266 1 M C 1.855 178.142 176.300 -0.021 0.000 1.082 1 M CA 1.664 57.010 55.300 0.075 0.000 1.141 1 M CB -0.269 32.443 32.600 0.187 0.000 1.380 1 M HN 0.548 nan 8.290 nan 0.000 0.440 2 A N 0.547 123.197 122.820 -0.283 0.000 1.877 2 A HA -0.076 4.244 4.320 0.001 0.000 0.216 2 A C 2.281 179.746 177.584 -0.198 0.000 1.186 2 A CA 1.926 53.604 52.037 -0.600 0.000 0.620 2 A CB -1.178 17.175 19.000 -1.079 0.000 0.822 2 A HN 0.617 nan 8.150 nan 0.000 0.443 3 A N -0.179 122.551 122.820 -0.150 0.000 1.877 3 A HA -0.073 4.248 4.320 0.001 0.000 0.216 3 A C 2.433 180.012 177.584 -0.009 0.000 1.186 3 A CA 2.136 54.132 52.037 -0.067 0.000 0.620 3 A CB -0.976 17.985 19.000 -0.066 0.000 0.822 3 A HN 0.535 nan 8.150 nan 0.000 0.443 4 S N 0.104 115.807 115.700 0.006 0.000 2.370 4 S HA -0.121 4.350 4.470 0.001 0.000 0.226 4 S C 1.676 176.317 174.600 0.068 0.000 1.033 4 S CA 1.677 59.899 58.200 0.036 0.000 1.011 4 S CB -0.409 62.819 63.200 0.047 0.000 0.852 4 S HN 0.484 nan 8.310 nan 0.000 0.457 5 L N 0.937 122.233 121.223 0.122 0.000 2.477 5 L HA 0.267 4.608 4.340 0.001 0.000 0.220 5 L C 0.892 177.871 176.870 0.182 0.000 1.106 5 L CA -0.163 54.793 54.840 0.193 0.000 0.851 5 L CB -0.003 42.257 42.059 0.335 0.000 0.994 5 L HN 0.156 nan 8.230 nan 0.000 0.462 6 V N 1.224 121.245 119.914 0.178 0.000 2.694 6 V HA 0.177 4.297 4.120 0.001 0.000 0.306 6 V C 1.407 177.488 176.094 -0.022 0.000 1.054 6 V CA 1.237 63.581 62.300 0.073 0.000 1.161 6 V CB 0.592 32.453 31.823 0.064 0.000 0.916 6 V HN 0.668 nan 8.190 nan 0.000 0.490 7 G N 4.673 113.413 108.800 -0.099 0.000 2.284 7 G HA2 -0.274 3.687 3.960 0.001 0.000 0.261 7 G HA3 -0.274 3.687 3.960 0.001 0.000 0.261 7 G C 0.423 175.293 174.900 -0.050 0.000 0.997 7 G CA 0.754 45.806 45.100 -0.079 0.000 0.621 7 G HN 0.758 nan 8.290 nan 0.000 0.534 8 K N 0.108 120.492 120.400 -0.027 0.000 2.240 8 K HA 0.558 4.879 4.320 0.001 0.000 0.237 8 K C 0.192 176.796 176.600 0.007 0.000 1.027 8 K CA -0.704 55.584 56.287 0.002 0.000 0.937 8 K CB 1.087 33.604 32.500 0.029 0.000 1.171 8 K HN 0.138 nan 8.250 nan 0.000 0.479 9 K N 1.940 122.356 120.400 0.027 0.000 2.227 9 K HA 0.299 4.619 4.320 0.001 0.000 0.280 9 K C -1.079 175.558 176.600 0.062 0.000 1.041 9 K CA -0.286 56.024 56.287 0.038 0.000 0.905 9 K CB 0.421 32.942 32.500 0.034 0.000 1.068 9 K HN 0.437 nan 8.250 nan 0.000 0.470 10 I N 4.204 124.820 120.570 0.076 0.000 2.465 10 I HA 0.220 4.390 4.170 0.001 0.000 0.291 10 I C -0.558 175.627 176.117 0.113 0.000 1.014 10 I CA -1.341 60.022 61.300 0.104 0.000 1.093 10 I CB 2.077 40.151 38.000 0.123 0.000 1.267 10 I HN 0.263 nan 8.210 nan 0.000 0.431 11 V N 6.017 126.007 119.914 0.126 0.000 2.432 11 V HA 0.200 4.320 4.120 0.001 0.000 0.275 11 V C -0.375 175.859 176.094 0.232 0.000 1.043 11 V CA -0.343 62.043 62.300 0.143 0.000 0.925 11 V CB 1.208 33.094 31.823 0.105 0.000 0.985 11 V HN 0.414 nan 8.190 nan 0.000 0.466 12 F N 6.763 126.738 119.950 0.042 0.000 2.361 12 F HA 0.552 5.080 4.527 0.001 0.000 0.364 12 F C -0.140 175.685 175.800 0.042 0.000 1.120 12 F CA -1.308 56.724 58.000 0.052 0.000 1.102 12 F CB 1.391 40.414 39.000 0.038 0.000 1.183 12 F HN 0.288 nan 8.300 nan 0.000 0.476 13 V N 7.247 127.218 119.914 0.094 0.000 2.350 13 V HA 0.768 4.889 4.120 0.001 0.000 0.276 13 V C -0.730 175.227 176.094 -0.227 0.000 1.028 13 V CA 0.403 62.653 62.300 -0.083 0.000 0.860 13 V CB 1.017 32.853 31.823 0.021 0.000 0.990 13 V HN 0.982 nan 8.190 nan 0.000 0.453 14 T N 3.602 117.959 114.554 -0.328 0.000 2.893 14 T HA 0.528 4.878 4.350 0.001 0.000 0.337 14 T C 0.315 174.875 174.700 -0.234 0.000 1.587 14 T CA 0.155 62.056 62.100 -0.332 0.000 1.066 14 T CB 1.396 69.886 68.868 -0.631 0.000 1.414 14 T HN 0.978 nan 8.240 nan 0.000 0.488 15 G N 1.882 110.587 108.800 -0.159 0.000 3.519 15 G HA2 0.201 4.162 3.960 0.001 0.000 0.269 15 G HA3 0.201 4.162 3.960 0.001 0.000 0.269 15 G C 0.151 174.982 174.900 -0.114 0.000 1.028 15 G CA -0.200 44.829 45.100 -0.118 0.000 0.809 15 G HN 0.602 nan 8.290 nan 0.000 0.521 16 N N 1.233 119.853 118.700 -0.134 0.000 2.546 16 N HA 0.425 5.166 4.740 0.001 0.000 0.238 16 N C 1.202 176.620 175.510 -0.154 0.000 0.984 16 N CA 0.102 53.084 53.050 -0.113 0.000 0.935 16 N CB 1.648 40.103 38.487 -0.053 0.000 1.122 16 N HN -0.017 nan 8.380 nan 0.000 0.510 17 A N 4.152 126.871 122.820 -0.169 0.000 1.898 17 A HA -0.103 4.217 4.320 0.001 0.000 0.216 17 A C 1.955 179.388 177.584 -0.251 0.000 1.181 17 A CA 1.323 53.252 52.037 -0.179 0.000 0.620 17 A CB -0.083 18.828 19.000 -0.149 0.000 0.819 17 A HN 0.613 nan 8.150 nan 0.000 0.442 18 K N -0.103 120.043 120.400 -0.422 0.000 2.209 18 K HA -0.111 4.210 4.320 0.001 0.000 0.204 18 K C 2.028 178.253 176.600 -0.625 0.000 1.048 18 K CA 1.645 57.494 56.287 -0.729 0.000 0.940 18 K CB -0.095 31.513 32.500 -1.487 0.000 0.729 18 K HN 0.567 nan 8.250 nan 0.000 0.451 19 K N 0.284 120.489 120.400 -0.325 0.000 2.031 19 K HA -0.081 4.240 4.320 0.001 0.000 0.205 19 K C 1.903 178.553 176.600 0.084 0.000 1.049 19 K CA 0.793 57.113 56.287 0.054 0.000 0.939 19 K CB -0.132 32.471 32.500 0.172 0.000 0.717 19 K HN -0.007 nan 8.250 nan 0.000 0.438 20 L N 1.929 123.164 121.223 0.021 0.000 2.042 20 L HA -0.168 4.173 4.340 0.001 0.000 0.210 20 L C 1.980 178.878 176.870 0.045 0.000 1.076 20 L CA 1.979 56.869 54.840 0.084 0.000 0.749 20 L CB -0.621 41.408 42.059 -0.049 0.000 0.893 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 E N -0.392 119.780 120.200 -0.046 0.000 2.204 21 E HA -0.196 4.154 4.350 0.001 0.000 0.194 21 E C 2.118 178.697 176.600 -0.034 0.000 0.989 21 E CA 1.134 57.501 56.400 -0.056 0.000 0.824 21 E CB -0.002 29.633 29.700 -0.109 0.000 0.756 21 E HN 0.623 nan 8.360 nan 0.000 0.477 22 E N -1.094 119.097 120.200 -0.015 0.000 2.112 22 E HA -0.084 4.266 4.350 0.001 0.000 0.190 22 E C 1.901 178.522 176.600 0.035 0.000 0.979 22 E CA 0.862 57.276 56.400 0.023 0.000 0.814 22 E CB 0.243 29.992 29.700 0.082 0.000 0.762 22 E HN 0.103 nan 8.360 nan 0.000 0.460 23 V N 0.444 120.403 119.914 0.074 0.000 2.358 23 V HA -0.222 3.898 4.120 0.001 0.000 0.246 23 V C 2.248 178.316 176.094 -0.043 0.000 1.047 23 V CA 1.234 63.551 62.300 0.029 0.000 1.035 23 V CB -0.253 31.632 31.823 0.103 0.000 0.658 23 V HN 0.162 nan 8.190 nan 0.000 0.452 24 V N -0.474 119.438 119.914 -0.003 0.000 2.407 24 V HA -0.305 3.815 4.120 0.001 0.000 0.248 24 V C 2.422 178.498 176.094 -0.029 0.000 1.055 24 V CA 1.971 64.257 62.300 -0.023 0.000 1.049 24 V CB -0.617 31.204 31.823 -0.002 0.000 0.662 24 V HN 0.591 nan 8.190 nan 0.000 0.455 25 Q N -0.622 119.166 119.800 -0.020 0.000 2.049 25 Q HA -0.099 4.241 4.340 0.001 0.000 0.198 25 Q C 2.252 178.247 176.000 -0.009 0.000 0.971 25 Q CA 1.671 57.465 55.803 -0.015 0.000 0.833 25 Q CB -0.164 28.565 28.738 -0.015 0.000 0.896 25 Q HN 0.559 nan 8.270 nan 0.000 0.434 26 I N 0.740 121.307 120.570 -0.006 0.000 2.090 26 I HA -0.229 3.942 4.170 0.001 0.000 0.236 26 I C 0.685 176.791 176.117 -0.019 0.000 1.064 26 I CA 0.735 62.048 61.300 0.021 0.000 1.324 26 I CB -0.122 37.893 38.000 0.026 0.000 1.044 26 I HN 0.118 nan 8.210 nan 0.000 0.399 27 L N 1.462 122.620 121.223 -0.107 0.000 2.500 27 L HA 0.077 4.417 4.340 0.001 0.000 0.272 27 L C 1.105 177.940 176.870 -0.058 0.000 1.149 27 L CA -0.334 54.425 54.840 -0.135 0.000 0.897 27 L CB 0.236 42.102 42.059 -0.321 0.000 1.178 27 L HN 0.213 nan 8.230 nan 0.000 0.473 28 G N 2.354 111.147 108.800 -0.012 0.000 3.197 28 G HA2 -0.001 3.959 3.960 0.001 0.000 0.167 28 G HA3 -0.001 3.959 3.960 0.001 0.000 0.167 28 G C 0.344 175.247 174.900 0.004 0.000 1.914 28 G CA -0.109 44.991 45.100 -0.001 0.000 0.956 28 G HN 0.667 nan 8.290 nan 0.000 0.480 29 D N 0.034 120.441 120.400 0.010 0.000 2.559 29 D HA 0.112 4.752 4.640 0.001 0.000 0.234 29 D C 1.024 177.333 176.300 0.014 0.000 1.226 29 D CA 0.063 54.070 54.000 0.011 0.000 0.830 29 D CB 0.631 41.433 40.800 0.003 0.000 1.028 29 D HN 0.579 nan 8.370 nan 0.000 0.492 30 K N -0.502 119.916 120.400 0.030 0.000 2.374 30 K HA 0.119 4.440 4.320 0.001 0.000 0.202 30 K C 0.348 176.970 176.600 0.036 0.000 1.040 30 K CA -0.546 55.754 56.287 0.022 0.000 1.085 30 K CB 0.339 32.854 32.500 0.025 0.000 0.873 30 K HN -0.163 nan 8.250 nan 0.000 0.539 31 F N 4.844 124.721 119.950 -0.123 0.000 2.445 31 F HA 0.219 4.747 4.527 0.001 0.000 0.359 31 F C -1.669 174.011 175.800 -0.200 0.000 1.101 31 F CA -2.717 55.169 58.000 -0.190 0.000 1.177 31 F CB 1.113 39.971 39.000 -0.237 0.000 1.110 31 F HN -0.032 nan 8.300 nan 0.000 0.522 32 P HA 0.086 nan 4.420 nan 0.000 0.256 32 P C -0.615 176.347 177.300 -0.563 0.000 1.335 32 P CA 0.334 63.131 63.100 -0.505 0.000 0.808 32 P CB -0.409 31.046 31.700 -0.408 0.000 1.305 33 C N -1.737 117.148 119.300 -0.691 0.000 2.973 33 C HA 0.562 5.022 4.460 0.001 0.000 0.329 33 C C 0.265 175.219 174.990 -0.060 0.000 1.327 33 C CA -0.361 58.452 59.018 -0.341 0.000 1.632 33 C CB 1.546 29.044 27.740 -0.403 0.000 2.098 33 C HN 0.040 nan 8.230 nan 0.000 0.469 34 T N 2.288 116.836 114.554 -0.010 0.000 2.781 34 T HA 0.381 4.731 4.350 0.001 0.000 0.305 34 T C -0.336 174.399 174.700 0.058 0.000 1.001 34 T CA -0.054 62.065 62.100 0.031 0.000 0.950 34 T CB 0.087 68.962 68.868 0.013 0.000 0.955 34 T HN 0.371 nan 8.240 nan 0.000 0.471 35 L N 4.125 125.388 121.223 0.066 0.000 2.319 35 L HA 0.426 4.767 4.340 0.001 0.000 0.280 35 L C -0.444 176.467 176.870 0.068 0.000 1.099 35 L CA -0.473 54.397 54.840 0.050 0.000 0.828 35 L CB 0.854 42.893 42.059 -0.033 0.000 1.150 35 L HN 0.370 nan 8.230 nan 0.000 0.442 36 V N 4.053 124.022 119.914 0.091 0.000 2.443 36 V HA 0.444 4.565 4.120 0.001 0.000 0.293 36 V C 0.355 176.508 176.094 0.099 0.000 1.021 36 V CA -0.721 61.625 62.300 0.076 0.000 0.848 36 V CB 1.558 33.414 31.823 0.055 0.000 0.998 36 V HN 0.859 nan 8.190 nan 0.000 0.424 37 A N 4.494 127.359 122.820 0.075 0.000 2.371 37 A HA 0.694 5.014 4.320 0.001 0.000 0.257 37 A C -0.221 177.355 177.584 -0.014 0.000 1.089 37 A CA -0.152 51.900 52.037 0.025 0.000 0.794 37 A CB 0.865 19.846 19.000 -0.032 0.000 1.029 37 A HN 0.839 nan 8.150 nan 0.000 0.488 38 Q N 0.697 120.469 119.800 -0.048 0.000 2.389 38 Q HA 0.433 4.773 4.340 0.001 0.000 0.277 38 Q C -1.192 174.760 176.000 -0.079 0.000 1.082 38 Q CA -0.736 55.043 55.803 -0.041 0.000 0.810 38 Q CB 1.689 30.423 28.738 -0.006 0.000 1.374 38 Q HN 0.694 nan 8.270 nan 0.000 0.422 39 K N 4.359 124.722 120.400 -0.061 0.000 2.281 39 K HA 0.475 4.795 4.320 0.001 0.000 0.272 39 K C -1.370 175.202 176.600 -0.047 0.000 1.048 39 K CA -0.265 55.980 56.287 -0.070 0.000 0.898 39 K CB 0.403 32.867 32.500 -0.061 0.000 1.128 39 K HN 0.588 nan 8.250 nan 0.000 0.460 40 I N 3.149 123.689 120.570 -0.051 0.000 2.571 40 I HA 0.032 4.203 4.170 0.001 0.000 0.286 40 I C -0.914 175.187 176.117 -0.027 0.000 1.134 40 I CA -0.934 60.350 61.300 -0.027 0.000 1.052 40 I CB 1.946 39.940 38.000 -0.011 0.000 1.237 40 I HN 0.537 nan 8.210 nan 0.000 0.435 41 D N 7.582 127.973 120.400 -0.015 0.000 2.367 41 D HA 0.238 4.878 4.640 0.001 0.000 0.255 41 D C -0.458 175.851 176.300 0.015 0.000 1.300 41 D CA 0.264 54.263 54.000 -0.002 0.000 0.959 41 D CB 0.437 41.243 40.800 0.011 0.000 1.064 41 D HN 0.333 nan 8.370 nan 0.000 0.509 42 L N 5.145 126.376 121.223 0.015 0.000 2.371 42 L HA 0.361 4.701 4.340 0.001 0.000 0.272 42 L C -1.570 175.325 176.870 0.040 0.000 1.124 42 L CA -1.730 53.126 54.840 0.026 0.000 0.816 42 L CB 0.951 43.028 42.059 0.030 0.000 1.129 42 L HN 0.382 nan 8.230 nan 0.000 0.448 43 P HA 0.201 nan 4.420 nan 0.000 0.281 43 P C -1.216 176.080 177.300 -0.007 0.000 1.252 43 P CA -0.367 62.736 63.100 0.006 0.000 0.778 43 P CB 0.893 32.560 31.700 -0.054 0.000 0.895 44 E N 2.075 122.298 120.200 0.039 0.000 2.212 44 E HA 0.342 4.692 4.350 0.001 0.000 0.270 44 E C -0.633 175.989 176.600 0.037 0.000 0.956 44 E CA -0.689 55.758 56.400 0.078 0.000 0.825 44 E CB 1.050 30.840 29.700 0.150 0.000 1.167 44 E HN 0.384 nan 8.360 nan 0.000 0.400 45 Y N 0.955 121.325 120.300 0.117 0.000 2.334 45 Y HA 0.105 4.655 4.550 0.001 0.000 0.325 45 Y C 0.806 176.809 175.900 0.172 0.000 1.308 45 Y CA -0.237 57.933 58.100 0.117 0.000 1.389 45 Y CB 0.922 39.431 38.460 0.081 0.000 1.328 45 Y HN 0.354 nan 8.280 nan 0.000 0.532 46 Q N 0.358 120.399 119.800 0.401 0.000 2.260 46 Q HA 0.540 4.880 4.340 0.001 0.000 0.238 46 Q C 0.233 176.403 176.000 0.283 0.000 0.948 46 Q CA 0.156 56.200 55.803 0.401 0.000 0.895 46 Q CB 1.392 30.310 28.738 0.301 0.000 1.218 46 Q HN 0.928 nan 8.270 nan 0.000 0.470 47 G N 0.597 109.554 108.800 0.262 0.000 2.295 47 G HA2 -0.128 3.832 3.960 0.001 0.000 0.195 47 G HA3 -0.128 3.832 3.960 0.001 0.000 0.195 47 G C -1.350 173.582 174.900 0.054 0.000 1.269 47 G CA -0.943 44.239 45.100 0.137 0.000 1.170 47 G HN 0.482 nan 8.290 nan 0.000 0.511 48 E N 2.028 122.243 120.200 0.025 0.000 2.338 48 E HA 0.290 4.641 4.350 0.001 0.000 0.272 48 E C -1.401 175.190 176.600 -0.015 0.000 1.029 48 E CA -1.229 55.169 56.400 -0.004 0.000 0.872 48 E CB 1.706 31.405 29.700 -0.002 0.000 1.015 48 E HN 0.232 nan 8.360 nan 0.000 0.417 49 P HA -0.167 nan 4.420 nan 0.000 0.219 49 P C 0.555 177.847 177.300 -0.014 0.000 1.146 49 P CA 1.016 64.095 63.100 -0.035 0.000 0.808 49 P CB 0.486 32.161 31.700 -0.041 0.000 0.779 50 D N 0.223 120.615 120.400 -0.014 0.000 2.088 50 D HA -0.181 4.459 4.640 0.001 0.000 0.191 50 D C 1.997 178.293 176.300 -0.007 0.000 0.992 50 D CA 1.351 55.342 54.000 -0.015 0.000 0.831 50 D CB -0.689 40.097 40.800 -0.023 0.000 0.973 50 D HN 0.145 nan 8.370 nan 0.000 0.447 51 E N 0.219 120.414 120.200 -0.008 0.000 2.204 51 E HA -0.050 4.300 4.350 0.001 0.000 0.194 51 E C 2.127 178.739 176.600 0.019 0.000 0.989 51 E CA 0.406 56.801 56.400 -0.008 0.000 0.824 51 E CB -0.255 29.429 29.700 -0.026 0.000 0.756 51 E HN 0.320 nan 8.360 nan 0.000 0.477 52 I N -0.194 120.400 120.570 0.041 0.000 2.142 52 I HA -0.264 3.907 4.170 0.001 0.000 0.240 52 I C 2.117 178.285 176.117 0.086 0.000 1.078 52 I CA 1.321 62.675 61.300 0.091 0.000 1.343 52 I CB -0.252 37.790 38.000 0.070 0.000 1.046 52 I HN 0.051 nan 8.210 nan 0.000 0.405 53 S N 0.676 116.405 115.700 0.049 0.000 2.406 53 S HA -0.019 4.451 4.470 0.001 0.000 0.228 53 S C 1.986 176.620 174.600 0.057 0.000 1.020 53 S CA 0.883 59.113 58.200 0.049 0.000 0.965 53 S CB -0.232 62.985 63.200 0.028 0.000 0.798 53 S HN 0.301 nan 8.310 nan 0.000 0.488 54 I N 1.772 122.365 120.570 0.039 0.000 2.099 54 I HA -0.234 3.937 4.170 0.001 0.000 0.239 54 I C 2.634 178.786 176.117 0.059 0.000 1.066 54 I CA 1.219 62.539 61.300 0.034 0.000 1.324 54 I CB -0.367 37.638 38.000 0.008 0.000 1.037 54 I HN 0.269 nan 8.210 nan 0.000 0.401 55 Q N 0.472 120.316 119.800 0.074 0.000 2.291 55 Q HA -0.210 4.131 4.340 0.001 0.000 0.205 55 Q C 2.080 178.173 176.000 0.154 0.000 0.970 55 Q CA 1.125 57.001 55.803 0.121 0.000 0.876 55 Q CB -0.240 28.596 28.738 0.163 0.000 0.935 55 Q HN 0.512 nan 8.270 nan 0.000 0.455 56 K N 0.131 120.611 120.400 0.133 0.000 2.062 56 K HA -0.098 4.222 4.320 0.001 0.000 0.205 56 K C 2.218 178.880 176.600 0.103 0.000 1.051 56 K CA 1.033 57.389 56.287 0.115 0.000 0.941 56 K CB -0.177 32.381 32.500 0.098 0.000 0.719 56 K HN 0.176 nan 8.250 nan 0.000 0.440 57 C N 1.366 120.726 119.300 0.101 0.000 2.429 57 C HA -0.055 4.406 4.460 0.001 0.000 0.277 57 C C 2.578 177.624 174.990 0.093 0.000 1.262 57 C CA 1.081 60.161 59.018 0.104 0.000 1.733 57 C CB -0.634 27.168 27.740 0.103 0.000 2.010 57 C HN 0.546 nan 8.230 nan 0.000 0.483 58 Q N -0.122 119.729 119.800 0.085 0.000 2.167 58 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 58 Q C 2.079 178.127 176.000 0.079 0.000 0.970 58 Q CA 1.750 57.599 55.803 0.077 0.000 0.855 58 Q CB -0.130 28.649 28.738 0.069 0.000 0.911 58 Q HN 0.698 nan 8.270 nan 0.000 0.438 59 E N 0.534 120.788 120.200 0.089 0.000 2.106 59 E HA -0.138 4.212 4.350 0.001 0.000 0.192 59 E C 1.689 178.329 176.600 0.067 0.000 0.984 59 E CA 1.293 57.740 56.400 0.078 0.000 0.806 59 E CB -0.170 29.578 29.700 0.080 0.000 0.750 59 E HN 0.336 nan 8.360 nan 0.000 0.458 60 A N 0.051 122.915 122.820 0.074 0.000 1.933 60 A HA -0.135 4.186 4.320 0.001 0.000 0.218 60 A C 2.440 180.066 177.584 0.070 0.000 1.175 60 A CA 1.603 53.684 52.037 0.073 0.000 0.628 60 A CB -0.723 18.333 19.000 0.093 0.000 0.814 60 A HN 0.200 nan 8.150 nan 0.000 0.444 61 V N -0.322 119.636 119.914 0.073 0.000 2.490 61 V HA -0.244 3.876 4.120 0.001 0.000 0.250 61 V C 2.583 178.710 176.094 0.055 0.000 1.061 61 V CA 2.202 64.542 62.300 0.067 0.000 1.064 61 V CB -0.814 31.049 31.823 0.066 0.000 0.670 61 V HN 0.523 nan 8.190 nan 0.000 0.461 62 R N -0.502 120.029 120.500 0.053 0.000 2.075 62 R HA -0.111 4.229 4.340 0.001 0.000 0.232 62 R C 2.411 178.734 176.300 0.039 0.000 1.126 62 R CA 1.414 57.541 56.100 0.045 0.000 0.963 62 R CB -0.110 30.217 30.300 0.045 0.000 0.858 62 R HN 0.613 nan 8.270 nan 0.000 0.435 63 Q N -0.895 118.929 119.800 0.040 0.000 2.302 63 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 63 Q C 1.836 177.856 176.000 0.033 0.000 0.936 63 Q CA 0.830 56.653 55.803 0.033 0.000 0.886 63 Q CB 0.660 29.416 28.738 0.030 0.000 0.986 63 Q HN 0.166 nan 8.270 nan 0.000 0.487 64 V N 0.713 120.652 119.914 0.040 0.000 2.581 64 V HA -0.119 4.001 4.120 0.001 0.000 0.240 64 V C 0.824 176.944 176.094 0.043 0.000 1.054 64 V CA 0.899 63.224 62.300 0.042 0.000 1.076 64 V CB -0.161 31.693 31.823 0.052 0.000 0.748 64 V HN 0.562 nan 8.190 nan 0.000 0.474 65 Q N 0.202 120.031 119.800 0.047 0.000 2.452 65 Q HA -0.156 4.184 4.340 0.001 0.000 0.318 65 Q C -0.156 175.872 176.000 0.047 0.000 1.386 65 Q CA 0.698 56.529 55.803 0.046 0.000 0.872 65 Q CB -2.037 26.724 28.738 0.038 0.000 1.151 65 Q HN 0.639 nan 8.270 nan 0.000 0.417 66 G N 0.149 108.983 108.800 0.056 0.000 3.086 66 G HA2 0.745 4.706 3.960 0.001 0.000 0.282 66 G HA3 0.745 4.706 3.960 0.001 0.000 0.282 66 G C -2.993 171.953 174.900 0.075 0.000 1.343 66 G CA -1.259 43.877 45.100 0.060 0.000 0.895 66 G HN 0.159 nan 8.290 nan 0.000 0.557 67 P HA 0.395 nan 4.420 nan 0.000 0.268 67 P C -0.692 176.680 177.300 0.120 0.000 1.205 67 P CA -0.078 63.086 63.100 0.107 0.000 0.771 67 P CB 1.517 33.285 31.700 0.114 0.000 0.858 68 V N 4.346 124.343 119.914 0.139 0.000 3.087 68 V HA 0.645 4.765 4.120 0.001 0.000 0.306 68 V C -1.672 174.534 176.094 0.187 0.000 1.187 68 V CA -0.865 61.528 62.300 0.154 0.000 0.999 68 V CB 2.367 34.269 31.823 0.131 0.000 1.049 68 V HN 0.345 nan 8.190 nan 0.000 0.431 69 L N 6.206 127.568 121.223 0.232 0.000 2.431 69 L HA 0.944 5.284 4.340 0.001 0.000 0.266 69 L C -0.920 176.192 176.870 0.403 0.000 0.978 69 L CA -0.206 54.795 54.840 0.268 0.000 0.822 69 L CB 2.037 44.190 42.059 0.157 0.000 1.310 69 L HN 0.757 nan 8.230 nan 0.000 0.409 70 V N 1.286 121.408 119.914 0.347 0.000 3.102 70 V HA 1.016 5.136 4.120 0.001 0.000 0.312 70 V C -1.093 175.148 176.094 0.245 0.000 1.135 70 V CA -0.468 62.041 62.300 0.348 0.000 1.022 70 V CB 1.859 33.798 31.823 0.194 0.000 1.056 70 V HN 0.999 nan 8.190 nan 0.000 0.436 71 E N -0.184 120.097 120.200 0.135 0.000 2.413 71 E HA 0.674 5.024 4.350 0.001 0.000 0.277 71 E C -1.963 174.570 176.600 -0.112 0.000 0.958 71 E CA -0.638 55.650 56.400 -0.186 0.000 0.779 71 E CB 2.588 31.821 29.700 -0.777 0.000 1.278 71 E HN 0.730 nan 8.360 nan 0.000 0.456 72 D N 1.506 121.815 120.400 -0.151 0.000 2.763 72 D HA 0.271 4.911 4.640 0.001 0.000 0.235 72 D C -1.122 175.144 176.300 -0.056 0.000 1.334 72 D CA -0.521 53.435 54.000 -0.072 0.000 0.950 72 D CB 2.237 43.013 40.800 -0.041 0.000 1.433 72 D HN 0.476 nan 8.370 nan 0.000 0.580 73 T N 1.568 116.116 114.554 -0.011 0.000 2.799 73 T HA 0.382 4.733 4.350 0.001 0.000 0.286 73 T C 0.121 174.815 174.700 -0.010 0.000 0.973 73 T CA -0.237 61.897 62.100 0.056 0.000 1.035 73 T CB 0.840 69.813 68.868 0.175 0.000 0.932 73 T HN 0.358 nan 8.240 nan 0.000 0.469 74 C N 3.550 122.810 119.300 -0.066 0.000 2.411 74 C HA 0.724 5.184 4.460 0.001 0.000 0.330 74 C C -0.111 174.667 174.990 -0.354 0.000 1.224 74 C CA -0.940 57.960 59.018 -0.196 0.000 1.770 74 C CB 0.499 28.128 27.740 -0.185 0.000 2.297 74 C HN 0.800 nan 8.230 nan 0.000 0.507 75 L N 2.938 123.821 121.223 -0.567 0.000 2.319 75 L HA 0.620 4.960 4.340 0.001 0.000 0.281 75 L C -0.897 175.481 176.870 -0.820 0.000 1.005 75 L CA 0.224 54.538 54.840 -0.876 0.000 0.828 75 L CB 0.569 41.804 42.059 -1.374 0.000 1.227 75 L HN 0.849 nan 8.230 nan 0.000 0.415 76 C N 5.379 124.209 119.300 -0.782 0.000 2.340 76 C HA 0.591 5.051 4.460 0.001 0.000 0.323 76 C C -0.593 174.104 174.990 -0.488 0.000 1.260 76 C CA -0.932 57.590 59.018 -0.827 0.000 1.464 76 C CB 0.269 27.252 27.740 -1.261 0.000 2.156 76 C HN 0.509 nan 8.230 nan 0.000 0.476 77 F N 2.485 122.154 119.950 -0.470 0.000 2.410 77 F HA 0.306 4.834 4.527 0.001 0.000 0.349 77 F C 1.200 176.818 175.800 -0.303 0.000 1.117 77 F CA -1.080 56.712 58.000 -0.346 0.000 1.104 77 F CB 0.297 39.108 39.000 -0.315 0.000 1.122 77 F HN 0.605 nan 8.300 nan 0.000 0.483 78 N N 1.655 120.334 118.700 -0.034 0.000 2.216 78 N HA -0.095 4.645 4.740 0.001 0.000 0.183 78 N C 1.922 177.374 175.510 -0.097 0.000 1.017 78 N CA 1.044 54.068 53.050 -0.044 0.000 0.861 78 N CB 0.051 38.545 38.487 0.012 0.000 0.986 78 N HN 0.696 nan 8.380 nan 0.000 0.428 79 A N 0.806 123.525 122.820 -0.168 0.000 1.978 79 A HA -0.059 4.261 4.320 0.001 0.000 0.220 79 A C 1.607 178.913 177.584 -0.463 0.000 1.170 79 A CA 1.032 52.864 52.037 -0.340 0.000 0.636 79 A CB -0.433 18.235 19.000 -0.553 0.000 0.810 79 A HN 0.239 nan 8.150 nan 0.000 0.448 80 L N -1.012 120.004 121.223 -0.344 0.000 2.728 80 L HA 0.267 4.607 4.340 0.001 0.000 0.235 80 L C 1.434 178.202 176.870 -0.170 0.000 1.197 80 L CA 0.291 54.965 54.840 -0.277 0.000 0.992 80 L CB -0.508 41.406 42.059 -0.241 0.000 1.263 80 L HN 0.524 nan 8.230 nan 0.000 0.484 81 G N 0.551 109.274 108.800 -0.129 0.000 2.203 81 G HA2 -0.256 3.704 3.960 0.001 0.000 0.263 81 G HA3 -0.256 3.704 3.960 0.001 0.000 0.263 81 G C 0.931 175.780 174.900 -0.085 0.000 1.012 81 G CA 0.437 45.492 45.100 -0.075 0.000 0.749 81 G HN 0.714 nan 8.290 nan 0.000 0.512 82 G N -2.033 106.672 108.800 -0.157 0.000 2.231 82 G HA2 -0.125 3.836 3.960 0.001 0.000 0.206 82 G HA3 -0.125 3.836 3.960 0.001 0.000 0.206 82 G C 0.435 175.133 174.900 -0.338 0.000 0.996 82 G CA 0.199 45.156 45.100 -0.239 0.000 0.645 82 G HN 1.212 nan 8.290 nan 0.000 0.498 83 L N 0.727 121.765 121.223 -0.309 0.000 2.439 83 L HA 0.363 4.703 4.340 0.001 0.000 0.261 83 L C -0.838 175.592 176.870 -0.733 0.000 1.153 83 L CA -1.909 52.695 54.840 -0.393 0.000 0.808 83 L CB 0.869 42.771 42.059 -0.263 0.000 1.126 83 L HN -0.149 nan 8.230 nan 0.000 0.460 84 P HA -0.097 nan 4.420 nan 0.000 0.222 84 P C 1.025 178.077 177.300 -0.413 0.000 1.147 84 P CA 1.260 63.924 63.100 -0.728 0.000 0.790 84 P CB 0.179 31.320 31.700 -0.933 0.000 0.780 85 G N 0.260 108.738 108.800 -0.536 0.000 2.634 85 G HA2 -0.268 3.693 3.960 0.001 0.000 0.318 85 G HA3 -0.268 3.693 3.960 0.001 0.000 0.318 85 G C -1.404 173.243 174.900 -0.421 0.000 1.207 85 G CA 0.859 45.690 45.100 -0.447 0.000 0.987 85 G HN 0.178 nan 8.290 nan 0.000 0.547 86 P HA 0.082 nan 4.420 nan 0.000 0.237 86 P C 0.385 177.399 177.300 -0.475 0.000 1.178 86 P CA 1.371 64.147 63.100 -0.541 0.000 0.766 86 P CB -0.153 31.149 31.700 -0.663 0.000 0.876 87 Y N -1.670 118.653 120.300 0.038 0.000 2.658 87 Y HA 0.221 4.772 4.550 0.001 0.000 0.276 87 Y C 1.921 177.929 175.900 0.180 0.000 1.167 87 Y CA -0.915 57.327 58.100 0.236 0.000 1.230 87 Y CB -0.853 37.837 38.460 0.382 0.000 1.144 87 Y HN -0.177 nan 8.280 nan 0.000 0.529 88 I N 1.206 121.781 120.570 0.009 0.000 2.264 88 I HA -0.268 3.902 4.170 0.001 0.000 0.248 88 I C 2.417 178.580 176.117 0.077 0.000 1.111 88 I CA 1.573 62.854 61.300 -0.031 0.000 1.382 88 I CB -0.290 37.594 38.000 -0.194 0.000 1.060 88 I HN 0.220 nan 8.210 nan 0.000 0.418 89 K N -0.182 120.166 120.400 -0.087 0.000 2.034 89 K HA -0.266 4.054 4.320 0.001 0.000 0.214 89 K C 2.137 178.635 176.600 -0.170 0.000 1.051 89 K CA 2.704 58.835 56.287 -0.261 0.000 0.931 89 K CB -0.598 31.490 32.500 -0.686 0.000 0.715 89 K HN 0.508 nan 8.250 nan 0.000 0.446 90 W N -0.470 120.941 121.300 0.184 0.000 2.418 90 W HA 0.013 4.673 4.660 0.001 0.000 0.292 90 W C 1.943 178.495 176.519 0.055 0.000 1.213 90 W CA -0.083 57.322 57.345 0.099 0.000 1.283 90 W CB -0.475 29.020 29.460 0.059 0.000 1.119 90 W HN 0.003 nan 8.180 nan 0.000 0.542 91 F N 0.113 120.202 119.950 0.232 0.000 2.060 91 F HA -0.218 4.310 4.527 0.001 0.000 0.295 91 F C 2.447 178.323 175.800 0.127 0.000 1.120 91 F CA 1.269 59.357 58.000 0.146 0.000 1.205 91 F CB -1.270 37.779 39.000 0.082 0.000 0.986 91 F HN -0.226 nan 8.300 nan 0.000 0.470 92 L N 0.744 122.155 121.223 0.313 0.000 2.051 92 L HA -0.263 4.077 4.340 0.001 0.000 0.214 92 L C 2.104 179.078 176.870 0.173 0.000 1.076 92 L CA 1.963 56.944 54.840 0.236 0.000 0.758 92 L CB -0.989 41.213 42.059 0.238 0.000 0.890 92 L HN 0.234 nan 8.230 nan 0.000 0.433 93 E N -0.836 119.452 120.200 0.146 0.000 2.118 93 E HA -0.223 4.127 4.350 0.001 0.000 0.195 93 E C 1.870 178.533 176.600 0.106 0.000 0.992 93 E CA 1.594 58.063 56.400 0.115 0.000 0.804 93 E CB 0.070 29.847 29.700 0.129 0.000 0.741 93 E HN 0.552 nan 8.360 nan 0.000 0.458 94 K N -0.826 119.636 120.400 0.104 0.000 2.348 94 K HA 0.130 4.451 4.320 0.001 0.000 0.194 94 K C 1.921 178.572 176.600 0.084 0.000 1.052 94 K CA 0.048 56.378 56.287 0.071 0.000 1.004 94 K CB 0.507 33.023 32.500 0.027 0.000 0.873 94 K HN 0.159 nan 8.250 nan 0.000 0.523 95 L N 0.724 122.022 121.223 0.124 0.000 2.298 95 L HA 0.031 4.371 4.340 0.001 0.000 0.209 95 L C -0.097 176.860 176.870 0.145 0.000 1.084 95 L CA 0.339 55.267 54.840 0.146 0.000 0.816 95 L CB 0.096 42.282 42.059 0.211 0.000 0.967 95 L HN 0.059 nan 8.230 nan 0.000 0.460 96 K N -2.098 118.393 120.400 0.152 0.000 1.154 96 K HA -0.193 4.127 4.320 0.001 0.000 0.809 96 K C -2.159 174.549 176.600 0.179 0.000 2.382 96 K CA 0.264 56.640 56.287 0.147 0.000 1.525 96 K CB -1.937 30.631 32.500 0.114 0.000 2.768 96 K HN -0.158 nan 8.250 nan 0.000 0.182 97 P HA -0.201 nan 4.420 nan 0.000 0.215 97 P C 1.322 178.734 177.300 0.187 0.000 1.153 97 P CA 1.913 65.131 63.100 0.197 0.000 0.853 97 P CB 0.032 31.832 31.700 0.166 0.000 0.788 98 E N -0.443 119.848 120.200 0.152 0.000 2.110 98 E HA -0.119 4.232 4.350 0.001 0.000 0.193 98 E C 2.251 178.966 176.600 0.191 0.000 0.988 98 E CA 1.853 58.347 56.400 0.157 0.000 0.804 98 E CB -1.685 28.084 29.700 0.114 0.000 0.745 98 E HN 0.247 nan 8.360 nan 0.000 0.458 99 G N 1.848 110.751 108.800 0.172 0.000 2.394 99 G HA2 -0.117 3.844 3.960 0.001 0.000 0.215 99 G HA3 -0.117 3.844 3.960 0.001 0.000 0.215 99 G C 1.805 176.828 174.900 0.204 0.000 1.165 99 G CA 0.482 45.684 45.100 0.169 0.000 0.784 99 G HN 0.143 nan 8.290 nan 0.000 0.535 100 L N -0.059 121.311 121.223 0.245 0.000 2.042 100 L HA -0.169 4.171 4.340 0.001 0.000 0.210 100 L C 2.666 179.674 176.870 0.231 0.000 1.076 100 L CA 1.816 56.836 54.840 0.301 0.000 0.749 100 L CB -0.544 41.721 42.059 0.343 0.000 0.893 100 L HN 0.368 nan 8.230 nan 0.000 0.432 101 H N 0.126 119.249 119.070 0.087 0.000 2.319 101 H HA -0.222 4.334 4.556 0.001 0.000 0.299 101 H C 2.284 177.627 175.328 0.026 0.000 1.092 101 H CA 1.979 58.030 56.048 0.004 0.000 1.302 101 H CB -0.004 29.768 29.762 0.017 0.000 1.373 101 H HN 0.288 nan 8.280 nan 0.000 0.497 102 Q N -0.708 119.062 119.800 -0.050 0.000 2.224 102 Q HA -0.080 4.261 4.340 0.001 0.000 0.203 102 Q C 2.204 178.193 176.000 -0.018 0.000 0.970 102 Q CA 0.875 56.623 55.803 -0.092 0.000 0.865 102 Q CB -0.059 28.698 28.738 0.032 0.000 0.922 102 Q HN 0.374 nan 8.270 nan 0.000 0.445 103 L N 0.235 121.503 121.223 0.074 0.000 2.129 103 L HA -0.182 4.158 4.340 0.001 0.000 0.212 103 L C 1.494 178.468 176.870 0.172 0.000 1.087 103 L CA 1.633 56.568 54.840 0.158 0.000 0.757 103 L CB -0.063 42.145 42.059 0.249 0.000 0.896 103 L HN 0.236 nan 8.230 nan 0.000 0.434 104 L N -1.445 119.806 121.223 0.047 0.000 2.629 104 L HA 0.147 4.488 4.340 0.001 0.000 0.230 104 L C 2.235 179.158 176.870 0.089 0.000 1.151 104 L CA 0.316 55.224 54.840 0.114 0.000 0.924 104 L CB -0.598 41.380 42.059 -0.135 0.000 1.137 104 L HN 0.216 nan 8.230 nan 0.000 0.457 105 A N 0.657 123.465 122.820 -0.020 0.000 1.940 105 A HA -0.140 4.180 4.320 0.001 0.000 0.219 105 A C 2.117 179.650 177.584 -0.087 0.000 1.176 105 A CA 1.786 53.774 52.037 -0.080 0.000 0.631 105 A CB -0.726 18.225 19.000 -0.082 0.000 0.814 105 A HN 0.438 nan 8.150 nan 0.000 0.446 106 G N -2.071 106.633 108.800 -0.161 0.000 3.262 106 G HA2 0.397 4.357 3.960 0.001 0.000 0.228 106 G HA3 0.397 4.357 3.960 0.001 0.000 0.228 106 G C -0.163 174.332 174.900 -0.675 0.000 1.197 106 G CA -0.195 44.651 45.100 -0.424 0.000 0.819 106 G HN 0.250 nan 8.290 nan 0.000 0.531 107 F N -1.324 118.598 119.950 -0.047 0.000 2.556 107 F HA 0.380 4.907 4.527 0.001 0.000 0.314 107 F C 0.979 176.749 175.800 -0.050 0.000 1.106 107 F CA -1.146 56.829 58.000 -0.042 0.000 0.911 107 F CB 2.168 41.143 39.000 -0.042 0.000 1.190 107 F HN 0.062 nan 8.300 nan 0.000 0.448 108 E N 0.740 121.022 120.200 0.137 0.000 2.072 108 E HA -0.169 4.181 4.350 0.001 0.000 0.190 108 E C 0.006 176.637 176.600 0.050 0.000 0.982 108 E CA 0.647 57.085 56.400 0.062 0.000 0.803 108 E CB 0.115 29.840 29.700 0.042 0.000 0.755 108 E HN 0.586 nan 8.360 nan 0.000 0.453 109 D N 0.712 121.151 120.400 0.065 0.000 2.346 109 D HA -0.019 4.621 4.640 0.001 0.000 0.260 109 D C -0.058 176.225 176.300 -0.030 0.000 1.252 109 D CA 0.151 54.160 54.000 0.015 0.000 0.895 109 D CB 0.671 41.479 40.800 0.013 0.000 1.097 109 D HN -0.100 nan 8.370 nan 0.000 0.489 110 K N 1.805 122.172 120.400 -0.055 0.000 2.397 110 K HA 0.078 4.399 4.320 0.001 0.000 0.202 110 K C 0.378 176.895 176.600 -0.138 0.000 1.022 110 K CA -0.205 56.012 56.287 -0.118 0.000 1.141 110 K CB -0.157 32.292 32.500 -0.085 0.000 0.857 110 K HN 0.422 nan 8.250 nan 0.000 0.514 111 S N 0.518 116.168 115.700 -0.084 0.000 2.565 111 S HA 0.650 5.121 4.470 0.001 0.000 0.276 111 S C 0.111 174.698 174.600 -0.021 0.000 1.326 111 S CA -0.550 57.623 58.200 -0.045 0.000 1.045 111 S CB 1.563 64.762 63.200 -0.002 0.000 0.918 111 S HN 0.233 nan 8.310 nan 0.000 0.505 112 A N 1.817 124.670 122.820 0.055 0.000 2.583 112 A HA 0.830 5.150 4.320 0.001 0.000 0.289 112 A C -1.402 176.332 177.584 0.250 0.000 1.151 112 A CA -1.046 51.056 52.037 0.108 0.000 0.695 112 A CB 0.932 20.039 19.000 0.179 0.000 1.290 112 A HN 1.520 nan 8.150 nan 0.000 0.419 113 Y N -2.246 118.107 120.300 0.090 0.000 2.545 113 Y HA 0.852 5.402 4.550 0.001 0.000 0.348 113 Y C -0.270 175.498 175.900 -0.219 0.000 1.002 113 Y CA -1.182 56.940 58.100 0.037 0.000 1.039 113 Y CB 1.446 39.925 38.460 0.031 0.000 1.271 113 Y HN 1.088 nan 8.280 nan 0.000 0.467 114 A N 3.020 125.784 122.820 -0.094 0.000 2.303 114 A HA 0.700 5.020 4.320 0.001 0.000 0.320 114 A C -1.823 175.766 177.584 0.008 0.000 1.192 114 A CA -0.667 51.157 52.037 -0.355 0.000 0.821 114 A CB 1.013 19.549 19.000 -0.772 0.000 1.188 114 A HN 0.799 nan 8.150 nan 0.000 0.492 115 L N 2.723 123.969 121.223 0.039 0.000 2.322 115 L HA 0.665 5.005 4.340 0.001 0.000 0.281 115 L C -0.627 176.338 176.870 0.158 0.000 1.014 115 L CA -0.237 54.684 54.840 0.134 0.000 0.815 115 L CB 1.469 43.607 42.059 0.133 0.000 1.247 115 L HN 0.785 nan 8.230 nan 0.000 0.421 116 C N 3.572 123.001 119.300 0.216 0.000 2.340 116 C HA 0.826 5.286 4.460 0.001 0.000 0.323 116 C C -0.298 174.740 174.990 0.079 0.000 1.260 116 C CA -0.124 58.992 59.018 0.165 0.000 1.464 116 C CB 0.491 28.352 27.740 0.202 0.000 2.156 116 C HN 0.925 nan 8.230 nan 0.000 0.476 117 T N 6.162 120.701 114.554 -0.025 0.000 2.812 117 T HA 0.526 4.877 4.350 0.001 0.000 0.282 117 T C -0.932 173.712 174.700 -0.093 0.000 0.990 117 T CA 0.016 62.123 62.100 0.011 0.000 0.960 117 T CB 0.623 69.498 68.868 0.011 0.000 0.948 117 T HN 0.487 nan 8.240 nan 0.000 0.438 118 F N 2.129 122.140 119.950 0.103 0.000 2.421 118 F HA 0.670 5.198 4.527 0.001 0.000 0.337 118 F C 0.530 176.420 175.800 0.150 0.000 1.105 118 F CA -0.763 57.309 58.000 0.119 0.000 1.049 118 F CB 1.306 40.373 39.000 0.112 0.000 1.139 118 F HN 0.613 nan 8.300 nan 0.000 0.479 119 A N 4.303 127.300 122.820 0.294 0.000 2.318 119 A HA 0.785 5.105 4.320 0.001 0.000 0.324 119 A C -1.781 175.955 177.584 0.253 0.000 1.170 119 A CA -0.617 51.546 52.037 0.209 0.000 0.810 119 A CB 1.181 20.259 19.000 0.129 0.000 1.198 119 A HN 0.681 nan 8.150 nan 0.000 0.484 120 L N 2.237 123.603 121.223 0.238 0.000 2.385 120 L HA 0.809 5.150 4.340 0.001 0.000 0.273 120 L C -0.194 176.782 176.870 0.176 0.000 0.990 120 L CA 0.166 55.159 54.840 0.255 0.000 0.821 120 L CB 2.036 44.333 42.059 0.396 0.000 1.279 120 L HN 0.745 nan 8.230 nan 0.000 0.412 121 S N 1.101 116.899 115.700 0.164 0.000 2.569 121 S HA 0.525 4.996 4.470 0.001 0.000 0.280 121 S C 0.690 175.368 174.600 0.131 0.000 1.111 121 S CA 0.168 58.444 58.200 0.126 0.000 0.887 121 S CB 1.584 64.845 63.200 0.101 0.000 1.095 121 S HN 0.863 nan 8.310 nan 0.000 0.476 122 T N 0.079 114.698 114.554 0.109 0.000 3.113 122 T HA 0.370 4.720 4.350 0.001 0.000 0.256 122 T C 1.458 176.209 174.700 0.085 0.000 1.131 122 T CA 0.961 63.123 62.100 0.103 0.000 1.074 122 T CB -0.302 68.618 68.868 0.087 0.000 0.944 122 T HN 1.912 nan 8.240 nan 0.000 0.516 123 G N 0.949 109.797 108.800 0.079 0.000 2.194 123 G HA2 -0.205 3.755 3.960 0.001 0.000 0.236 123 G HA3 -0.205 3.755 3.960 0.001 0.000 0.236 123 G C -0.225 174.708 174.900 0.054 0.000 0.987 123 G CA 0.024 45.165 45.100 0.067 0.000 0.635 123 G HN 0.663 nan 8.290 nan 0.000 0.520 124 D N 1.307 121.738 120.400 0.052 0.000 2.347 124 D HA 0.419 5.060 4.640 0.001 0.000 0.235 124 D C -0.789 175.535 176.300 0.040 0.000 1.149 124 D CA -1.547 52.478 54.000 0.042 0.000 0.850 124 D CB 1.481 42.304 40.800 0.038 0.000 1.061 124 D HN 0.085 nan 8.370 nan 0.000 0.487 125 P HA -0.131 nan 4.420 nan 0.000 0.219 125 P C 1.322 178.640 177.300 0.030 0.000 1.146 125 P CA 0.809 63.930 63.100 0.036 0.000 0.808 125 P CB 0.215 31.936 31.700 0.034 0.000 0.779 126 S N -2.325 113.390 115.700 0.026 0.000 2.470 126 S HA -0.011 4.459 4.470 0.001 0.000 0.225 126 S C 1.006 175.617 174.600 0.019 0.000 1.006 126 S CA 0.120 58.332 58.200 0.020 0.000 0.934 126 S CB -0.752 62.459 63.200 0.017 0.000 0.778 126 S HN 0.191 nan 8.310 nan 0.000 0.517 127 Q N 2.459 122.273 119.800 0.023 0.000 2.293 127 Q HA 0.426 4.767 4.340 0.001 0.000 0.251 127 Q C -2.496 173.516 176.000 0.021 0.000 0.930 127 Q CA -2.150 53.667 55.803 0.022 0.000 0.893 127 Q CB 0.406 29.161 28.738 0.029 0.000 1.215 127 Q HN 0.250 nan 8.270 nan 0.000 0.425 128 P HA -0.001 nan 4.420 nan 0.000 0.270 128 P C -0.971 176.331 177.300 0.004 0.000 1.223 128 P CA -0.241 62.859 63.100 0.001 0.000 0.785 128 P CB 0.506 32.198 31.700 -0.014 0.000 0.923 129 V N 2.806 122.718 119.914 -0.004 0.000 2.567 129 V HA 0.312 4.432 4.120 0.001 0.000 0.289 129 V C 0.725 176.780 176.094 -0.065 0.000 1.049 129 V CA -0.378 61.920 62.300 -0.002 0.000 0.969 129 V CB 0.946 32.779 31.823 0.016 0.000 0.995 129 V HN 0.435 nan 8.190 nan 0.000 0.471 130 R N 3.875 124.317 120.500 -0.097 0.000 2.346 130 R HA 0.562 4.902 4.340 0.001 0.000 0.311 130 R C -1.154 174.882 176.300 -0.440 0.000 0.983 130 R CA -0.507 55.405 56.100 -0.314 0.000 0.880 130 R CB 1.074 31.139 30.300 -0.391 0.000 1.100 130 R HN 0.648 nan 8.270 nan 0.000 0.453 131 L N 4.725 125.609 121.223 -0.565 0.000 2.325 131 L HA 0.551 4.892 4.340 0.001 0.000 0.278 131 L C -0.715 175.701 176.870 -0.758 0.000 1.023 131 L CA -0.706 53.882 54.840 -0.421 0.000 0.811 131 L CB 1.143 43.085 42.059 -0.195 0.000 1.249 131 L HN 0.450 nan 8.230 nan 0.000 0.431 132 F N 1.248 121.208 119.950 0.017 0.000 2.539 132 F HA 0.591 5.118 4.527 0.001 0.000 0.318 132 F C 0.009 175.867 175.800 0.095 0.000 1.135 132 F CA -0.669 57.341 58.000 0.018 0.000 0.915 132 F CB 1.730 40.721 39.000 -0.015 0.000 1.176 132 F HN 0.280 nan 8.300 nan 0.000 0.440 133 R N 1.006 121.624 120.500 0.197 0.000 2.803 133 R HA 0.889 5.229 4.340 0.001 0.000 0.276 133 R C -0.575 175.809 176.300 0.139 0.000 0.978 133 R CA -1.241 54.946 56.100 0.143 0.000 0.939 133 R CB 2.447 32.786 30.300 0.065 0.000 1.179 133 R HN 0.886 nan 8.270 nan 0.000 0.472 134 G N 1.115 110.003 108.800 0.146 0.000 2.733 134 G HA2 0.563 4.523 3.960 0.001 0.000 0.297 134 G HA3 0.563 4.523 3.960 0.001 0.000 0.297 134 G C -1.567 173.441 174.900 0.180 0.000 1.422 134 G CA -0.899 44.290 45.100 0.149 0.000 0.942 134 G HN 0.597 nan 8.290 nan 0.000 0.510 135 R N -0.411 120.194 120.500 0.174 0.000 2.740 135 R HA 0.839 5.179 4.340 0.001 0.000 0.273 135 R C -1.207 175.238 176.300 0.241 0.000 0.998 135 R CA -0.881 55.337 56.100 0.197 0.000 0.900 135 R CB 1.881 32.232 30.300 0.086 0.000 1.223 135 R HN 0.396 nan 8.270 nan 0.000 0.466 136 T N 0.680 115.421 114.554 0.310 0.000 2.887 136 T HA 0.477 4.828 4.350 0.001 0.000 0.288 136 T C -0.577 174.364 174.700 0.400 0.000 1.021 136 T CA -0.798 61.532 62.100 0.382 0.000 1.000 136 T CB 1.866 71.075 68.868 0.568 0.000 1.034 136 T HN 0.534 nan 8.240 nan 0.000 0.467 137 S N 0.494 116.406 115.700 0.352 0.000 2.501 137 S HA 0.901 5.371 4.470 0.001 0.000 0.301 137 S C 0.317 175.041 174.600 0.207 0.000 1.096 137 S CA -0.626 57.764 58.200 0.316 0.000 1.063 137 S CB 1.734 65.040 63.200 0.176 0.000 1.042 137 S HN 1.067 nan 8.310 nan 0.000 0.494 138 G N 1.705 110.546 108.800 0.070 0.000 2.772 138 G HA2 0.671 4.632 3.960 0.001 0.000 0.284 138 G HA3 0.671 4.632 3.960 0.001 0.000 0.284 138 G C -1.789 172.911 174.900 -0.333 0.000 1.217 138 G CA -0.833 43.991 45.100 -0.459 0.000 0.831 138 G HN 0.609 nan 8.290 nan 0.000 0.523 139 R N -0.933 119.266 120.500 -0.500 0.000 2.774 139 R HA 0.535 4.875 4.340 0.001 0.000 0.272 139 R C -1.355 174.790 176.300 -0.258 0.000 1.000 139 R CA -0.952 54.988 56.100 -0.267 0.000 0.906 139 R CB 2.124 32.311 30.300 -0.188 0.000 1.227 139 R HN 0.270 nan 8.270 nan 0.000 0.468 140 I N 3.239 123.697 120.570 -0.187 0.000 2.304 140 I HA 0.235 4.406 4.170 0.001 0.000 0.291 140 I C 0.355 176.455 176.117 -0.027 0.000 1.018 140 I CA -0.418 60.795 61.300 -0.145 0.000 1.260 140 I CB 0.903 38.669 38.000 -0.390 0.000 1.390 140 I HN 0.445 nan 8.210 nan 0.000 0.475 141 V N 3.506 123.392 119.914 -0.047 0.000 3.046 141 V HA 0.892 5.012 4.120 0.001 0.000 0.316 141 V C 0.381 176.211 176.094 -0.441 0.000 1.104 141 V CA -1.204 61.010 62.300 -0.143 0.000 1.006 141 V CB 1.575 33.318 31.823 -0.133 0.000 1.058 141 V HN 0.746 nan 8.190 nan 0.000 0.440 142 A N 2.445 124.806 122.820 -0.765 0.000 2.548 142 A HA 0.464 4.784 4.320 0.001 0.000 0.247 142 A C -2.101 175.319 177.584 -0.275 0.000 1.067 142 A CA -0.650 50.953 52.037 -0.724 0.000 0.757 142 A CB -1.104 17.640 19.000 -0.427 0.000 0.996 142 A HN 0.845 nan 8.150 nan 0.000 0.504 143 P HA 0.001 nan 4.420 nan 0.000 0.253 143 P C -0.395 176.890 177.300 -0.025 0.000 1.159 143 P CA 0.934 64.013 63.100 -0.034 0.000 0.779 143 P CB 0.121 31.829 31.700 0.014 0.000 0.745 144 R N 2.765 123.261 120.500 -0.007 0.000 2.393 144 R HA 0.643 4.984 4.340 0.001 0.000 0.315 144 R C 0.734 177.053 176.300 0.031 0.000 0.952 144 R CA -0.459 55.643 56.100 0.003 0.000 0.842 144 R CB 2.069 32.364 30.300 -0.009 0.000 1.163 144 R HN 0.540 nan 8.270 nan 0.000 0.450 145 G N 0.351 109.170 108.800 0.032 0.000 3.302 145 G HA2 0.353 4.314 3.960 0.001 0.000 0.170 145 G HA3 0.353 4.314 3.960 0.001 0.000 0.170 145 G C -0.523 174.403 174.900 0.043 0.000 1.119 145 G CA -0.125 45.001 45.100 0.044 0.000 0.826 145 G HN 0.928 nan 8.290 nan 0.000 0.646 146 C N -1.326 117.998 119.300 0.040 0.000 2.239 146 C HA 0.087 4.548 4.460 0.001 0.000 0.235 146 C C 0.091 175.105 174.990 0.040 0.000 1.046 146 C CA 0.684 59.723 59.018 0.035 0.000 2.904 146 C CB -2.462 25.293 27.740 0.025 0.000 1.709 146 C HN 1.435 nan 8.230 nan 0.000 0.325 147 Q N -0.205 119.623 119.800 0.047 0.000 2.415 147 Q HA -0.021 4.319 4.340 0.001 0.000 0.183 147 Q C 0.481 176.514 176.000 0.054 0.000 0.511 147 Q CA 0.525 56.362 55.803 0.056 0.000 1.092 147 Q CB -0.270 28.496 28.738 0.047 0.000 1.358 147 Q HN 0.888 nan 8.270 nan 0.000 0.407 148 D N 0.258 120.692 120.400 0.057 0.000 2.320 148 D HA 0.012 4.652 4.640 0.001 0.000 0.228 148 D C 0.373 176.732 176.300 0.098 0.000 0.978 148 D CA 0.434 54.457 54.000 0.037 0.000 0.905 148 D CB 0.131 40.919 40.800 -0.021 0.000 1.051 148 D HN 0.293 nan 8.370 nan 0.000 0.471 149 F N 2.093 121.998 119.950 -0.076 0.000 2.405 149 F HA 0.298 4.826 4.527 0.001 0.000 0.358 149 F C 1.661 177.349 175.800 -0.186 0.000 1.151 149 F CA -0.493 57.422 58.000 -0.142 0.000 1.161 149 F CB 0.335 39.225 39.000 -0.183 0.000 1.245 149 F HN 0.112 nan 8.300 nan 0.000 0.545 150 G N 6.917 115.821 108.800 0.173 0.000 2.686 150 G HA2 -0.391 3.569 3.960 0.001 0.000 0.359 150 G HA3 -0.391 3.569 3.960 0.001 0.000 0.359 150 G C 0.844 175.731 174.900 -0.021 0.000 1.222 150 G CA 0.805 45.898 45.100 -0.010 0.000 0.956 150 G HN 0.886 nan 8.290 nan 0.000 0.565 151 W N 0.638 121.937 121.300 -0.001 0.000 3.345 151 W HA 0.319 4.979 4.660 0.000 0.000 0.282 151 W C 1.171 177.735 176.519 0.075 0.000 1.302 151 W CA 0.471 57.838 57.345 0.037 0.000 1.724 151 W CB -0.395 29.074 29.460 0.014 0.000 1.104 151 W HN 0.257 nan 8.180 nan 0.000 0.694 152 D N 2.585 122.993 120.400 0.013 0.000 2.133 152 D HA -0.162 4.478 4.640 0.001 0.000 0.195 152 D C -0.632 175.827 176.300 0.265 0.000 0.997 152 D CA 1.843 55.945 54.000 0.170 0.000 0.840 152 D CB -1.446 39.395 40.800 0.068 0.000 0.947 152 D HN 0.117 nan 8.370 nan 0.000 0.452 153 P HA -0.075 nan 4.420 nan 0.000 0.219 153 P C 1.273 178.656 177.300 0.137 0.000 1.146 153 P CA 1.044 64.231 63.100 0.144 0.000 0.808 153 P CB -0.117 31.650 31.700 0.111 0.000 0.779 154 C N -4.698 114.726 119.300 0.206 0.000 2.884 154 C HA 0.457 4.917 4.460 0.001 0.000 0.287 154 C C 0.290 175.395 174.990 0.192 0.000 1.310 154 C CA -0.934 58.176 59.018 0.152 0.000 1.725 154 C CB -2.108 25.734 27.740 0.170 0.000 2.060 154 C HN 0.000 nan 8.230 nan 0.000 0.618 155 F N 2.630 122.619 119.950 0.065 0.000 2.403 155 F HA 0.445 4.972 4.527 0.001 0.000 0.355 155 F C 0.019 175.719 175.800 -0.167 0.000 1.119 155 F CA -0.540 57.432 58.000 -0.046 0.000 1.007 155 F CB 0.699 39.719 39.000 0.034 0.000 1.194 155 F HN 0.254 nan 8.300 nan 0.000 0.443 156 Q N 9.035 128.469 119.800 -0.610 0.000 2.421 156 Q HA 0.315 4.655 4.340 0.001 0.000 0.242 156 Q C -2.564 173.010 176.000 -0.710 0.000 1.024 156 Q CA -2.214 53.294 55.803 -0.491 0.000 0.891 156 Q CB 1.185 29.765 28.738 -0.264 0.000 1.222 156 Q HN 0.330 nan 8.270 nan 0.000 0.483 157 P HA 0.035 nan 4.420 nan 0.000 0.271 157 P C -0.704 176.568 177.300 -0.047 0.000 1.218 157 P CA -0.202 62.680 63.100 -0.363 0.000 0.780 157 P CB 0.852 32.555 31.700 0.006 0.000 0.901 158 D N 0.808 121.198 120.400 -0.016 0.000 2.399 158 D HA 0.275 4.915 4.640 0.001 0.000 0.241 158 D C 1.671 177.944 176.300 -0.045 0.000 1.133 158 D CA 1.317 55.306 54.000 -0.019 0.000 0.890 158 D CB -0.003 40.792 40.800 -0.009 0.000 1.201 158 D HN 0.709 nan 8.370 nan 0.000 0.432 159 G N 0.753 109.446 108.800 -0.177 0.000 2.234 159 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 159 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 159 G C -0.245 174.263 174.900 -0.653 0.000 0.997 159 G CA 0.072 44.898 45.100 -0.455 0.000 0.623 159 G HN 0.445 nan 8.290 nan 0.000 0.514 160 Y N -0.248 120.045 120.300 -0.012 0.000 2.512 160 Y HA 0.710 5.261 4.550 0.001 0.000 0.348 160 Y C 0.836 176.714 175.900 -0.036 0.000 0.990 160 Y CA -1.110 56.985 58.100 -0.009 0.000 1.033 160 Y CB 1.354 39.826 38.460 0.019 0.000 1.259 160 Y HN -0.098 nan 8.280 nan 0.000 0.461 161 E N 0.406 120.677 120.200 0.119 0.000 2.318 161 E HA 0.003 4.354 4.350 0.001 0.000 0.193 161 E C -0.241 176.382 176.600 0.039 0.000 0.998 161 E CA 0.341 56.768 56.400 0.045 0.000 0.859 161 E CB 0.227 29.941 29.700 0.024 0.000 0.812 161 E HN 0.738 nan 8.360 nan 0.000 0.492 162 Q N 1.102 120.946 119.800 0.073 0.000 2.354 162 Q HA 0.143 4.484 4.340 0.001 0.000 0.244 162 Q C 0.354 176.367 176.000 0.021 0.000 0.969 162 Q CA -0.021 55.809 55.803 0.044 0.000 0.885 162 Q CB 0.905 29.674 28.738 0.052 0.000 1.241 162 Q HN 0.075 nan 8.270 nan 0.000 0.461 163 T N -1.700 112.861 114.554 0.012 0.000 2.899 163 T HA 0.115 4.465 4.350 0.001 0.000 0.284 163 T C 0.825 175.599 174.700 0.124 0.000 1.004 163 T CA -0.518 61.587 62.100 0.007 0.000 1.043 163 T CB 0.363 69.248 68.868 0.029 0.000 1.013 163 T HN 0.426 nan 8.240 nan 0.000 0.518 164 Y N 1.192 121.569 120.300 0.128 0.000 2.139 164 Y HA -0.124 4.426 4.550 0.001 0.000 0.282 164 Y C 2.954 178.890 175.900 0.060 0.000 1.179 164 Y CA 1.282 59.444 58.100 0.104 0.000 1.161 164 Y CB -1.535 37.027 38.460 0.171 0.000 0.970 164 Y HN 0.870 nan 8.280 nan 0.000 0.511 165 A N -0.243 122.715 122.820 0.230 0.000 1.969 165 A HA -0.171 4.150 4.320 0.001 0.000 0.218 165 A C 2.091 179.730 177.584 0.092 0.000 1.169 165 A CA 1.641 53.760 52.037 0.138 0.000 0.635 165 A CB -0.512 18.559 19.000 0.118 0.000 0.810 165 A HN 0.532 nan 8.150 nan 0.000 0.445 166 E N -0.885 119.366 120.200 0.085 0.000 2.371 166 E HA 0.084 4.435 4.350 0.001 0.000 0.194 166 E C 0.259 176.887 176.600 0.046 0.000 1.012 166 E CA -0.175 56.258 56.400 0.055 0.000 0.860 166 E CB -0.035 29.692 29.700 0.043 0.000 0.811 166 E HN 0.629 nan 8.360 nan 0.000 0.502 167 M N 1.523 121.158 119.600 0.058 0.000 2.241 167 M HA 0.164 4.645 4.480 0.001 0.000 0.335 167 M C -2.200 174.109 176.300 0.016 0.000 1.122 167 M CA -1.862 53.454 55.300 0.027 0.000 1.164 167 M CB 0.089 32.698 32.600 0.015 0.000 1.459 167 M HN -0.261 nan 8.290 nan 0.000 0.461 168 P HA 0.056 nan 4.420 nan 0.000 0.269 168 P C -0.162 177.127 177.300 -0.019 0.000 1.215 168 P CA -0.053 63.043 63.100 -0.008 0.000 0.780 168 P CB 0.576 32.269 31.700 -0.012 0.000 0.898 169 K N 2.737 123.126 120.400 -0.017 0.000 2.103 169 K HA -0.165 4.155 4.320 0.001 0.000 0.207 169 K C 1.805 178.378 176.600 -0.044 0.000 1.048 169 K CA 1.969 58.240 56.287 -0.026 0.000 0.930 169 K CB -0.931 31.557 32.500 -0.021 0.000 0.716 169 K HN 0.464 nan 8.250 nan 0.000 0.444 170 A N 0.245 123.040 122.820 -0.041 0.000 2.066 170 A HA -0.135 4.185 4.320 0.001 0.000 0.218 170 A C 2.040 179.577 177.584 -0.079 0.000 1.157 170 A CA 1.570 53.576 52.037 -0.051 0.000 0.670 170 A CB -0.442 18.536 19.000 -0.037 0.000 0.804 170 A HN 0.563 nan 8.150 nan 0.000 0.453 171 E N 0.025 120.177 120.200 -0.079 0.000 2.051 171 E HA -0.166 4.184 4.350 0.001 0.000 0.189 171 E C 2.071 178.577 176.600 -0.156 0.000 0.979 171 E CA 1.104 57.437 56.400 -0.112 0.000 0.803 171 E CB -0.159 29.483 29.700 -0.096 0.000 0.761 171 E HN 0.534 nan 8.360 nan 0.000 0.451 172 K N 0.423 120.744 120.400 -0.131 0.000 2.032 172 K HA -0.164 4.156 4.320 0.001 0.000 0.209 172 K C 1.492 177.972 176.600 -0.201 0.000 1.048 172 K CA 1.580 57.756 56.287 -0.185 0.000 0.927 172 K CB -0.105 32.289 32.500 -0.176 0.000 0.712 172 K HN 0.070 nan 8.250 nan 0.000 0.441 173 N N 0.150 118.766 118.700 -0.141 0.000 2.609 173 N HA -0.068 4.673 4.740 0.001 0.000 0.190 173 N C 0.721 176.125 175.510 -0.176 0.000 1.157 173 N CA 0.778 53.772 53.050 -0.093 0.000 0.918 173 N CB 0.255 38.716 38.487 -0.044 0.000 0.978 173 N HN 0.277 nan 8.380 nan 0.000 0.448 174 A N -0.749 121.877 122.820 -0.323 0.000 2.288 174 A HA 0.206 4.527 4.320 0.001 0.000 0.216 174 A C 1.347 178.487 177.584 -0.740 0.000 1.199 174 A CA 0.303 51.949 52.037 -0.652 0.000 0.891 174 A CB 0.412 19.187 19.000 -0.375 0.000 0.923 174 A HN 0.150 nan 8.150 nan 0.000 0.500 175 V N -2.258 117.465 119.914 -0.318 0.000 3.392 175 V HA 0.285 4.405 4.120 0.001 0.000 0.294 175 V C 0.410 176.602 176.094 0.163 0.000 1.561 175 V CA 0.528 62.800 62.300 -0.048 0.000 1.056 175 V CB -0.494 31.326 31.823 -0.005 0.000 0.882 175 V HN 0.445 nan 8.190 nan 0.000 0.440 176 S N 0.319 116.079 115.700 0.099 0.000 2.617 176 S HA 0.332 4.803 4.470 0.001 0.000 0.269 176 S C 1.286 176.044 174.600 0.264 0.000 1.292 176 S CA 0.579 58.852 58.200 0.123 0.000 1.010 176 S CB 0.785 63.851 63.200 -0.223 0.000 0.944 176 S HN 0.829 nan 8.310 nan 0.000 0.536 177 H N 0.801 120.014 119.070 0.238 0.000 2.394 177 H HA -0.166 4.390 4.556 0.001 0.000 0.297 177 H C 2.132 177.568 175.328 0.181 0.000 1.113 177 H CA 1.717 57.893 56.048 0.214 0.000 1.277 177 H CB -0.202 29.683 29.762 0.204 0.000 1.370 177 H HN 0.629 nan 8.280 nan 0.000 0.506 178 R N -0.195 120.009 120.500 -0.493 0.000 2.073 178 R HA -0.097 4.244 4.340 0.001 0.000 0.229 178 R C 2.050 178.358 176.300 0.013 0.000 1.120 178 R CA 1.171 57.144 56.100 -0.212 0.000 0.967 178 R CB -0.285 29.840 30.300 -0.291 0.000 0.862 178 R HN 0.426 nan 8.270 nan 0.000 0.436 179 F N 1.571 121.467 119.950 -0.091 0.000 2.102 179 F HA -0.182 4.345 4.527 0.001 0.000 0.298 179 F C 2.150 177.957 175.800 0.012 0.000 1.105 179 F CA 1.379 59.356 58.000 -0.038 0.000 1.239 179 F CB -0.078 38.904 39.000 -0.029 0.000 0.991 179 F HN -0.109 nan 8.300 nan 0.000 0.474 180 R N 0.856 121.400 120.500 0.074 0.000 2.096 180 R HA -0.183 4.157 4.340 0.001 0.000 0.240 180 R C 2.406 178.668 176.300 -0.063 0.000 1.139 180 R CA 1.462 57.566 56.100 0.006 0.000 0.952 180 R CB -1.579 28.828 30.300 0.179 0.000 0.854 180 R HN 0.480 nan 8.270 nan 0.000 0.436 181 A N 0.867 123.708 122.820 0.035 0.000 1.898 181 A HA -0.065 4.256 4.320 0.001 0.000 0.216 181 A C 2.383 179.934 177.584 -0.054 0.000 1.181 181 A CA 0.941 53.053 52.037 0.125 0.000 0.620 181 A CB -0.485 18.726 19.000 0.351 0.000 0.819 181 A HN 0.199 nan 8.150 nan 0.000 0.442 182 L N -0.909 120.184 121.223 -0.217 0.000 2.201 182 L HA -0.107 4.233 4.340 0.001 0.000 0.212 182 L C 2.407 179.033 176.870 -0.407 0.000 1.105 182 L CA 0.580 55.145 54.840 -0.458 0.000 0.775 182 L CB -0.324 41.474 42.059 -0.434 0.000 0.913 182 L HN 0.441 nan 8.230 nan 0.000 0.440 183 L N -0.312 120.641 121.223 -0.450 0.000 2.141 183 L HA -0.164 4.177 4.340 0.001 0.000 0.209 183 L C 2.317 179.087 176.870 -0.166 0.000 1.094 183 L CA 1.693 56.295 54.840 -0.397 0.000 0.763 183 L CB -0.328 41.388 42.059 -0.572 0.000 0.908 183 L HN 0.197 nan 8.230 nan 0.000 0.437 184 E N -0.941 119.201 120.200 -0.097 0.000 2.072 184 E HA -0.217 4.134 4.350 0.001 0.000 0.190 184 E C 2.093 178.694 176.600 0.000 0.000 0.982 184 E CA 1.138 57.571 56.400 0.054 0.000 0.803 184 E CB -0.176 29.634 29.700 0.183 0.000 0.755 184 E HN 0.387 nan 8.360 nan 0.000 0.453 185 L N 1.315 122.350 121.223 -0.312 0.000 2.046 185 L HA -0.239 4.101 4.340 0.001 0.000 0.208 185 L C 2.128 178.990 176.870 -0.013 0.000 1.077 185 L CA 1.812 56.262 54.840 -0.649 0.000 0.747 185 L CB -0.221 41.344 42.059 -0.823 0.000 0.896 185 L HN 0.077 nan 8.230 nan 0.000 0.432 186 Q N -1.067 118.739 119.800 0.010 0.000 2.083 186 Q HA -0.209 4.131 4.340 0.001 0.000 0.198 186 Q C 2.170 178.245 176.000 0.126 0.000 0.969 186 Q CA 1.401 57.290 55.803 0.142 0.000 0.838 186 Q CB -0.244 28.521 28.738 0.045 0.000 0.900 186 Q HN 0.532 nan 8.270 nan 0.000 0.436 187 E N 0.119 120.365 120.200 0.078 0.000 2.130 187 E HA -0.246 4.104 4.350 0.001 0.000 0.196 187 E C 1.661 178.341 176.600 0.133 0.000 0.998 187 E CA 1.094 57.547 56.400 0.088 0.000 0.806 187 E CB -0.104 29.642 29.700 0.077 0.000 0.738 187 E HN 0.359 nan 8.360 nan 0.000 0.459 188 Y N 0.358 120.676 120.300 0.030 0.000 2.070 188 Y HA -0.238 4.312 4.550 0.001 0.000 0.279 188 Y C 2.110 177.954 175.900 -0.093 0.000 1.134 188 Y CA 2.168 60.260 58.100 -0.013 0.000 1.113 188 Y CB -0.983 37.479 38.460 0.002 0.000 0.981 188 Y HN -0.010 nan 8.280 nan 0.000 0.487 189 F N -0.042 119.851 119.950 -0.095 0.000 2.269 189 F HA -0.052 4.475 4.527 0.000 0.000 0.301 189 F C 2.565 178.245 175.800 -0.202 0.000 1.082 189 F CA 1.376 59.230 58.000 -0.243 0.000 1.360 189 F CB -0.892 37.936 39.000 -0.287 0.000 1.041 189 F HN 0.175 nan 8.300 nan 0.000 0.512 190 G N -0.877 107.951 108.800 0.047 0.000 2.484 190 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 190 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 190 G C 1.700 176.583 174.900 -0.028 0.000 1.130 190 G CA 0.827 45.928 45.100 0.002 0.000 0.784 190 G HN 0.431 nan 8.290 nan 0.000 0.543 191 S N 0.046 115.713 115.700 -0.054 0.000 2.447 191 S HA 0.129 4.600 4.470 0.001 0.000 0.233 191 S C 1.147 175.698 174.600 -0.081 0.000 1.006 191 S CA -0.116 58.046 58.200 -0.063 0.000 0.957 191 S CB -0.322 62.832 63.200 -0.077 0.000 0.773 191 S HN 0.207 nan 8.310 nan 0.000 0.507 192 L N 2.378 123.537 121.223 -0.107 0.000 2.490 192 L HA 0.308 4.648 4.340 0.001 0.000 0.274 192 L C 0.957 177.790 176.870 -0.061 0.000 1.201 192 L CA -0.412 54.370 54.840 -0.096 0.000 0.869 192 L CB 0.020 42.016 42.059 -0.105 0.000 1.123 192 L HN 0.316 nan 8.230 nan 0.000 0.484 193 A N 3.374 126.163 122.820 -0.052 0.000 2.561 193 A HA 0.375 4.695 4.320 0.001 0.000 0.234 193 A C 0.670 178.233 177.584 -0.035 0.000 1.055 193 A CA 0.261 52.275 52.037 -0.038 0.000 0.756 193 A CB 0.115 19.096 19.000 -0.033 0.000 0.986 193 A HN 0.876 nan 8.150 nan 0.000 0.505 194 A N 0.000 122.803 122.820 -0.029 0.000 2.254 194 A HA 0.000 4.320 4.320 0.001 0.000 0.244 194 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 194 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486