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 3n74_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSLEGKVALI TGAGSGFGEG MAKRFAKGGA KVVIVDRDKA GAERVAGEIG DATA SEQUENCE DAALAVAADI SKEADVDAAV EAALSKFGKV DILVNNAGIG HKPQNAELVE DATA SEQUENCE PEEFDRIVGV NVRGVYLMTS KLIPHFKENG AKGQECVILN VASTGAGRPR DATA SEQUENCE PNLAWYNATK GWVVSVTKAL AIELAPAKIR VVALNPVXXX XXXXXTFMGE DATA SEQUENCE DSXXXXXXXX XSIPMGRLLK PDDLAEAAAF LCSPQASMIT GVALDVDGGR DATA SEQUENCE SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 S N 0.199 115.868 115.700 -0.052 0.000 2.423 2 S HA 0.219 4.689 4.470 0.001 0.000 0.231 2 S C 1.285 175.820 174.600 -0.108 0.000 1.014 2 S CA 1.778 59.935 58.200 -0.071 0.000 0.965 2 S CB -0.137 63.022 63.200 -0.068 0.000 0.785 2 S HN 0.801 nan 8.310 nan 0.000 0.495 3 L N 1.302 122.450 121.223 -0.124 0.000 2.910 3 L HA 0.365 4.705 4.340 0.001 0.000 0.252 3 L C 0.612 177.420 176.870 -0.103 0.000 1.195 3 L CA -0.350 54.398 54.840 -0.153 0.000 1.003 3 L CB -0.441 41.475 42.059 -0.237 0.000 1.328 3 L HN 0.173 nan 8.230 nan 0.000 0.540 4 E N 0.506 120.662 120.200 -0.073 0.000 2.414 4 E HA 0.370 4.720 4.350 0.001 0.000 0.263 4 E C 1.391 177.960 176.600 -0.052 0.000 1.000 4 E CA 0.348 56.717 56.400 -0.052 0.000 0.914 4 E CB 0.197 29.876 29.700 -0.036 0.000 0.948 4 E HN 0.521 nan 8.360 nan 0.000 0.444 5 G N 1.451 110.224 108.800 -0.045 0.000 2.184 5 G HA2 -0.231 3.729 3.960 0.001 0.000 0.264 5 G HA3 -0.231 3.729 3.960 0.001 0.000 0.264 5 G C 0.536 175.407 174.900 -0.047 0.000 0.975 5 G CA 0.654 45.732 45.100 -0.037 0.000 0.642 5 G HN 0.617 nan 8.290 nan 0.000 0.536 6 K N 0.057 120.415 120.400 -0.070 0.000 2.098 6 K HA 0.695 5.015 4.320 0.001 0.000 0.258 6 K C -0.065 176.482 176.600 -0.088 0.000 0.973 6 K CA -0.640 55.603 56.287 -0.073 0.000 0.898 6 K CB 2.320 34.760 32.500 -0.100 0.000 1.057 6 K HN 0.148 nan 8.250 nan 0.000 0.447 7 V N 1.271 121.151 119.914 -0.056 0.000 2.444 7 V HA 0.486 4.606 4.120 0.001 0.000 0.294 7 V C -0.489 175.617 176.094 0.020 0.000 1.022 7 V CA -1.020 61.226 62.300 -0.089 0.000 0.850 7 V CB 1.479 33.273 31.823 -0.047 0.000 0.992 7 V HN 0.836 nan 8.190 nan 0.000 0.426 8 A N 5.507 128.348 122.820 0.035 0.000 2.318 8 A HA 0.848 5.169 4.320 0.001 0.000 0.317 8 A C -0.954 176.705 177.584 0.125 0.000 1.159 8 A CA -0.497 51.630 52.037 0.149 0.000 0.799 8 A CB 1.146 20.337 19.000 0.318 0.000 1.194 8 A HN 0.900 nan 8.150 nan 0.000 0.479 9 L N 3.632 124.947 121.223 0.153 0.000 2.295 9 L HA 0.749 5.089 4.340 0.001 0.000 0.285 9 L C -1.215 175.710 176.870 0.092 0.000 1.035 9 L CA -0.604 54.308 54.840 0.120 0.000 0.806 9 L CB 0.854 42.988 42.059 0.124 0.000 1.214 9 L HN 0.640 nan 8.230 nan 0.000 0.426 10 I N 3.926 124.526 120.570 0.049 0.000 2.466 10 I HA 0.338 4.508 4.170 0.001 0.000 0.289 10 I C 0.160 176.291 176.117 0.024 0.000 1.026 10 I CA -0.522 60.785 61.300 0.012 0.000 1.078 10 I CB 2.207 40.168 38.000 -0.066 0.000 1.249 10 I HN 0.598 nan 8.210 nan 0.000 0.429 11 T N 1.153 115.727 114.554 0.033 0.000 2.899 11 T HA 0.493 4.843 4.350 0.001 0.000 0.284 11 T C 1.073 175.796 174.700 0.037 0.000 1.004 11 T CA 0.005 62.127 62.100 0.036 0.000 1.043 11 T CB 1.508 70.401 68.868 0.043 0.000 1.013 11 T HN 1.077 nan 8.240 nan 0.000 0.518 12 G N 0.354 109.176 108.800 0.037 0.000 2.341 12 G HA2 -0.079 3.882 3.960 0.001 0.000 0.292 12 G HA3 -0.079 3.882 3.960 0.001 0.000 0.292 12 G C 0.714 175.632 174.900 0.031 0.000 1.021 12 G CA 0.150 45.274 45.100 0.040 0.000 0.905 12 G HN 1.511 nan 8.290 nan 0.000 0.508 13 A N -0.564 122.268 122.820 0.020 0.000 2.275 13 A HA 0.575 4.896 4.320 0.001 0.000 0.212 13 A C 2.296 179.885 177.584 0.008 0.000 1.201 13 A CA 1.520 53.561 52.037 0.008 0.000 0.843 13 A CB -0.017 18.983 19.000 -0.000 0.000 0.873 13 A HN 1.383 nan 8.150 nan 0.000 0.492 14 G N -0.257 108.550 108.800 0.011 0.000 2.744 14 G HA2 0.274 4.234 3.960 0.001 0.000 0.211 14 G HA3 0.274 4.234 3.960 0.001 0.000 0.211 14 G C 0.594 175.493 174.900 -0.001 0.000 1.143 14 G CA 1.062 46.166 45.100 0.007 0.000 0.788 14 G HN 1.051 nan 8.290 nan 0.000 0.534 15 S N -3.002 112.695 115.700 -0.004 0.000 2.636 15 S HA 0.660 5.131 4.470 0.001 0.000 0.268 15 S C 0.431 175.012 174.600 -0.032 0.000 1.159 15 S CA 0.352 58.539 58.200 -0.021 0.000 0.815 15 S CB 1.259 64.441 63.200 -0.030 0.000 1.130 15 S HN 1.736 nan 8.310 nan 0.000 0.471 16 G N 0.989 109.746 108.800 -0.071 0.000 2.582 16 G HA2 -0.267 3.693 3.960 0.001 0.000 0.288 16 G HA3 -0.267 3.693 3.960 0.001 0.000 0.288 16 G C 0.381 175.253 174.900 -0.046 0.000 1.247 16 G CA 0.667 45.676 45.100 -0.151 0.000 0.972 16 G HN 1.112 nan 8.290 nan 0.000 0.557 17 F N 1.826 121.775 119.950 -0.002 0.000 2.120 17 F HA -0.029 4.499 4.527 0.001 0.000 0.300 17 F C 3.019 178.797 175.800 -0.038 0.000 1.095 17 F CA 2.261 60.255 58.000 -0.009 0.000 1.249 17 F CB -1.244 37.762 39.000 0.009 0.000 0.995 17 F HN 0.599 nan 8.300 nan 0.000 0.480 18 G N -0.824 108.066 108.800 0.151 0.000 2.402 18 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 18 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 18 G C 1.572 176.466 174.900 -0.009 0.000 1.162 18 G CA 0.816 45.941 45.100 0.041 0.000 0.777 18 G HN 0.448 nan 8.290 nan 0.000 0.539 19 E N 0.454 120.660 120.200 0.010 0.000 2.077 19 E HA -0.022 4.328 4.350 0.001 0.000 0.193 19 E C 2.586 179.185 176.600 -0.002 0.000 0.989 19 E CA 1.178 57.577 56.400 -0.002 0.000 0.800 19 E CB -0.640 29.060 29.700 0.000 0.000 0.746 19 E HN 0.282 nan 8.360 nan 0.000 0.452 20 G N 1.064 109.880 108.800 0.025 0.000 2.446 20 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 20 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 20 G C 1.609 176.505 174.900 -0.007 0.000 1.168 20 G CA 1.096 46.219 45.100 0.040 0.000 0.771 20 G HN 0.227 nan 8.290 nan 0.000 0.551 21 M N 0.637 120.189 119.600 -0.080 0.000 2.159 21 M HA 0.003 4.483 4.480 0.001 0.000 0.263 21 M C 3.008 179.066 176.300 -0.403 0.000 1.063 21 M CA 1.353 56.469 55.300 -0.306 0.000 1.110 21 M CB -0.132 32.180 32.600 -0.479 0.000 1.374 21 M HN 0.338 nan 8.290 nan 0.000 0.411 22 A N 0.450 123.130 122.820 -0.233 0.000 1.898 22 A HA -0.167 4.153 4.320 0.001 0.000 0.216 22 A C 2.066 179.641 177.584 -0.016 0.000 1.181 22 A CA 1.623 53.577 52.037 -0.138 0.000 0.620 22 A CB -0.454 18.506 19.000 -0.066 0.000 0.819 22 A HN 0.427 nan 8.150 nan 0.000 0.442 23 K N -0.947 119.456 120.400 0.004 0.000 2.097 23 K HA -0.136 4.185 4.320 0.001 0.000 0.205 23 K C 2.317 178.966 176.600 0.082 0.000 1.050 23 K CA 1.388 57.700 56.287 0.042 0.000 0.938 23 K CB -0.128 32.393 32.500 0.035 0.000 0.718 23 K HN 0.293 nan 8.250 nan 0.000 0.442 24 R N 0.918 121.481 120.500 0.105 0.000 2.066 24 R HA -0.087 4.253 4.340 0.001 0.000 0.232 24 R C 1.885 178.368 176.300 0.304 0.000 1.131 24 R CA 1.487 57.697 56.100 0.184 0.000 0.955 24 R CB -0.639 29.782 30.300 0.202 0.000 0.851 24 R HN 0.044 nan 8.270 nan 0.000 0.432 25 F N 0.495 120.450 119.950 0.009 0.000 2.134 25 F HA 0.035 4.563 4.527 0.000 0.000 0.299 25 F C 2.347 178.136 175.800 -0.017 0.000 1.097 25 F CA 0.950 58.946 58.000 -0.007 0.000 1.264 25 F CB -1.276 37.717 39.000 -0.012 0.000 1.001 25 F HN 0.208 nan 8.300 nan 0.000 0.479 26 A N 0.210 123.141 122.820 0.185 0.000 1.930 26 A HA -0.153 4.168 4.320 0.001 0.000 0.217 26 A C 2.408 180.029 177.584 0.062 0.000 1.175 26 A CA 2.385 54.474 52.037 0.086 0.000 0.627 26 A CB -1.137 17.901 19.000 0.064 0.000 0.815 26 A HN 0.320 nan 8.150 nan 0.000 0.443 27 K N -0.691 119.753 120.400 0.073 0.000 2.147 27 K HA 0.026 4.347 4.320 0.001 0.000 0.205 27 K C 1.953 178.574 176.600 0.035 0.000 1.049 27 K CA 1.639 57.957 56.287 0.052 0.000 0.936 27 K CB -1.523 31.011 32.500 0.056 0.000 0.722 27 K HN 0.722 nan 8.250 nan 0.000 0.446 28 G N -1.240 107.581 108.800 0.036 0.000 3.026 28 G HA2 0.369 4.329 3.960 0.001 0.000 0.208 28 G HA3 0.369 4.329 3.960 0.001 0.000 0.208 28 G C 1.252 176.136 174.900 -0.027 0.000 1.169 28 G CA 0.698 45.794 45.100 -0.007 0.000 0.788 28 G HN 1.471 nan 8.290 nan 0.000 0.533 29 G N -1.546 107.247 108.800 -0.012 0.000 2.195 29 G HA2 0.128 4.088 3.960 0.001 0.000 0.224 29 G HA3 0.128 4.088 3.960 0.001 0.000 0.224 29 G C 0.530 175.406 174.900 -0.040 0.000 0.990 29 G CA 0.111 45.196 45.100 -0.024 0.000 0.639 29 G HN 1.269 nan 8.290 nan 0.000 0.514 30 A N 0.734 123.531 122.820 -0.038 0.000 2.371 30 A HA 0.636 4.956 4.320 0.001 0.000 0.257 30 A C 0.643 178.169 177.584 -0.097 0.000 1.089 30 A CA -0.085 51.915 52.037 -0.061 0.000 0.794 30 A CB 0.503 19.492 19.000 -0.018 0.000 1.029 30 A HN 0.220 nan 8.150 nan 0.000 0.488 31 K N 0.670 120.933 120.400 -0.228 0.000 2.237 31 K HA 0.423 4.744 4.320 0.001 0.000 0.270 31 K C -0.260 176.113 176.600 -0.379 0.000 1.015 31 K CA -0.147 55.855 56.287 -0.476 0.000 0.949 31 K CB 1.115 32.954 32.500 -1.102 0.000 0.976 31 K HN 0.736 nan 8.250 nan 0.000 0.472 32 V N -1.340 118.408 119.914 -0.276 0.000 2.638 32 V HA 0.435 4.555 4.120 0.001 0.000 0.306 32 V C -0.355 175.793 176.094 0.090 0.000 1.052 32 V CA -1.153 61.114 62.300 -0.055 0.000 0.885 32 V CB 1.830 33.666 31.823 0.022 0.000 0.999 32 V HN 0.327 nan 8.190 nan 0.000 0.424 33 V N 5.860 125.854 119.914 0.134 0.000 2.350 33 V HA 0.439 4.560 4.120 0.001 0.000 0.276 33 V C 0.071 176.229 176.094 0.107 0.000 1.028 33 V CA -0.384 62.036 62.300 0.200 0.000 0.860 33 V CB 1.312 33.266 31.823 0.219 0.000 0.990 33 V HN 0.746 nan 8.190 nan 0.000 0.453 34 I N 6.266 126.892 120.570 0.093 0.000 2.287 34 I HA 0.292 4.462 4.170 0.001 0.000 0.290 34 I C -0.057 176.087 176.117 0.044 0.000 1.069 34 I CA -0.107 61.225 61.300 0.054 0.000 1.237 34 I CB 1.039 39.068 38.000 0.048 0.000 1.418 34 I HN 0.247 nan 8.210 nan 0.000 0.481 35 V N 6.208 126.144 119.914 0.037 0.000 2.394 35 V HA 0.496 4.616 4.120 0.001 0.000 0.282 35 V C -0.038 176.070 176.094 0.024 0.000 1.031 35 V CA -0.300 62.018 62.300 0.030 0.000 0.881 35 V CB 2.129 33.971 31.823 0.030 0.000 0.982 35 V HN 0.662 nan 8.190 nan 0.000 0.451 36 D N 2.572 122.984 120.400 0.019 0.000 2.654 36 D HA 0.276 4.917 4.640 0.001 0.000 0.231 36 D C 0.514 176.822 176.300 0.012 0.000 1.239 36 D CA -0.670 53.340 54.000 0.017 0.000 0.790 36 D CB 2.640 43.449 40.800 0.016 0.000 1.480 36 D HN 0.377 nan 8.370 nan 0.000 0.442 37 R N 1.052 121.559 120.500 0.011 0.000 2.115 37 R HA -0.082 4.259 4.340 0.001 0.000 0.226 37 R C 0.240 176.544 176.300 0.006 0.000 1.100 37 R CA 0.867 56.972 56.100 0.007 0.000 0.980 37 R CB -0.015 30.289 30.300 0.007 0.000 0.875 37 R HN 0.245 nan 8.270 nan 0.000 0.445 38 D N 0.736 121.141 120.400 0.008 0.000 2.374 38 D HA -0.016 4.624 4.640 0.001 0.000 0.240 38 D C 0.521 176.825 176.300 0.006 0.000 1.229 38 D CA 0.155 54.158 54.000 0.006 0.000 0.895 38 D CB 0.924 41.727 40.800 0.006 0.000 1.046 38 D HN 0.190 nan 8.370 nan 0.000 0.498 39 K N 3.282 123.685 120.400 0.005 0.000 2.032 39 K HA -0.204 4.117 4.320 0.001 0.000 0.209 39 K C 1.698 178.301 176.600 0.005 0.000 1.048 39 K CA 1.384 57.673 56.287 0.005 0.000 0.927 39 K CB -0.022 32.480 32.500 0.002 0.000 0.712 39 K HN 0.398 nan 8.250 nan 0.000 0.441 40 A N 0.758 123.581 122.820 0.004 0.000 1.902 40 A HA -0.074 4.246 4.320 0.001 0.000 0.217 40 A C 2.382 179.968 177.584 0.005 0.000 1.181 40 A CA 1.907 53.946 52.037 0.004 0.000 0.623 40 A CB -1.290 17.711 19.000 0.002 0.000 0.818 40 A HN 0.586 nan 8.150 nan 0.000 0.443 41 G N -0.447 108.355 108.800 0.004 0.000 2.421 41 G HA2 -0.025 3.935 3.960 0.001 0.000 0.216 41 G HA3 -0.025 3.935 3.960 0.001 0.000 0.216 41 G C 1.777 176.682 174.900 0.008 0.000 1.171 41 G CA 1.558 46.661 45.100 0.004 0.000 0.775 41 G HN 0.813 nan 8.290 nan 0.000 0.543 42 A N 0.912 123.739 122.820 0.011 0.000 1.883 42 A HA -0.062 4.258 4.320 0.001 0.000 0.217 42 A C 2.181 179.776 177.584 0.019 0.000 1.186 42 A CA 2.043 54.090 52.037 0.016 0.000 0.624 42 A CB -0.447 18.563 19.000 0.017 0.000 0.822 42 A HN 0.467 nan 8.150 nan 0.000 0.444 43 E N -0.983 119.226 120.200 0.014 0.000 2.106 43 E HA -0.174 4.177 4.350 0.001 0.000 0.192 43 E C 2.299 178.908 176.600 0.015 0.000 0.984 43 E CA 0.997 57.406 56.400 0.015 0.000 0.806 43 E CB -0.155 29.551 29.700 0.009 0.000 0.750 43 E HN 0.603 nan 8.360 nan 0.000 0.458 44 R N 0.807 121.314 120.500 0.012 0.000 2.070 44 R HA -0.137 4.203 4.340 0.001 0.000 0.233 44 R C 2.221 178.530 176.300 0.015 0.000 1.137 44 R CA 1.344 57.451 56.100 0.011 0.000 0.945 44 R CB -0.207 30.097 30.300 0.007 0.000 0.845 44 R HN 0.041 nan 8.270 nan 0.000 0.430 45 V N 1.193 121.116 119.914 0.016 0.000 2.407 45 V HA -0.209 3.912 4.120 0.001 0.000 0.248 45 V C 2.509 178.620 176.094 0.028 0.000 1.055 45 V CA 1.858 64.169 62.300 0.019 0.000 1.049 45 V CB -0.703 31.129 31.823 0.015 0.000 0.662 45 V HN 0.552 nan 8.190 nan 0.000 0.455 46 A N 0.579 123.419 122.820 0.034 0.000 1.902 46 A HA -0.083 4.237 4.320 0.001 0.000 0.217 46 A C 2.397 180.007 177.584 0.043 0.000 1.181 46 A CA 1.876 53.941 52.037 0.047 0.000 0.623 46 A CB -1.125 17.907 19.000 0.053 0.000 0.818 46 A HN 0.532 nan 8.150 nan 0.000 0.443 47 G N -0.831 107.987 108.800 0.031 0.000 2.443 47 G HA2 -0.133 3.827 3.960 0.001 0.000 0.219 47 G HA3 -0.133 3.827 3.960 0.001 0.000 0.219 47 G C 1.361 176.276 174.900 0.026 0.000 1.131 47 G CA 0.834 45.950 45.100 0.027 0.000 0.775 47 G HN 0.650 nan 8.290 nan 0.000 0.547 48 E N -0.518 119.698 120.200 0.025 0.000 2.371 48 E HA 0.111 4.461 4.350 0.001 0.000 0.194 48 E C 2.150 178.767 176.600 0.028 0.000 1.012 48 E CA 0.066 56.480 56.400 0.023 0.000 0.860 48 E CB 0.114 29.825 29.700 0.019 0.000 0.811 48 E HN 0.498 nan 8.360 nan 0.000 0.502 49 I N -0.473 120.118 120.570 0.035 0.000 2.628 49 I HA 0.104 4.274 4.170 0.001 0.000 0.255 49 I C 1.322 177.466 176.117 0.044 0.000 1.119 49 I CA 0.598 61.922 61.300 0.040 0.000 1.448 49 I CB 0.302 38.330 38.000 0.047 0.000 1.133 49 I HN 0.142 nan 8.210 nan 0.000 0.438 50 G N 0.955 109.784 108.800 0.049 0.000 2.416 50 G HA2 -0.228 3.733 3.960 0.001 0.000 0.203 50 G HA3 -0.228 3.733 3.960 0.001 0.000 0.203 50 G C -0.149 174.794 174.900 0.072 0.000 1.227 50 G CA 0.018 45.149 45.100 0.051 0.000 1.041 50 G HN 0.078 nan 8.290 nan 0.000 0.546 51 D N 0.696 121.139 120.400 0.073 0.000 2.263 51 D HA 0.118 4.759 4.640 0.001 0.000 0.208 51 D C 2.563 178.959 176.300 0.159 0.000 0.971 51 D CA 1.735 55.793 54.000 0.096 0.000 0.867 51 D CB -0.443 40.403 40.800 0.077 0.000 0.929 51 D HN 0.864 nan 8.370 nan 0.000 0.492 52 A N -0.007 122.891 122.820 0.130 0.000 2.168 52 A HA 0.322 4.642 4.320 0.001 0.000 0.215 52 A C 1.157 178.852 177.584 0.186 0.000 1.152 52 A CA 0.751 52.863 52.037 0.125 0.000 0.716 52 A CB 0.035 19.056 19.000 0.035 0.000 0.794 52 A HN 0.181 nan 8.150 nan 0.000 0.465 53 A N -0.541 122.410 122.820 0.219 0.000 2.337 53 A HA 0.679 4.999 4.320 0.001 0.000 0.329 53 A C -0.914 176.828 177.584 0.264 0.000 1.146 53 A CA -0.498 51.675 52.037 0.227 0.000 0.800 53 A CB 0.883 19.956 19.000 0.120 0.000 1.220 53 A HN 0.711 nan 8.150 nan 0.000 0.472 54 L N 2.168 123.565 121.223 0.290 0.000 2.356 54 L HA 0.787 5.128 4.340 0.001 0.000 0.277 54 L C 0.158 177.090 176.870 0.104 0.000 0.996 54 L CA -0.146 54.782 54.840 0.146 0.000 0.822 54 L CB 1.637 43.734 42.059 0.063 0.000 1.256 54 L HN 0.873 nan 8.230 nan 0.000 0.413 55 A N 4.737 127.589 122.820 0.053 0.000 2.331 55 A HA 0.710 5.031 4.320 0.001 0.000 0.283 55 A C -0.928 176.670 177.584 0.024 0.000 1.142 55 A CA -0.368 51.692 52.037 0.038 0.000 0.812 55 A CB 0.703 19.718 19.000 0.025 0.000 1.074 55 A HN 0.595 nan 8.150 nan 0.000 0.497 56 V N 1.980 121.909 119.914 0.025 0.000 2.569 56 V HA 0.562 4.683 4.120 0.001 0.000 0.301 56 V C 0.351 176.452 176.094 0.011 0.000 1.044 56 V CA -0.417 61.892 62.300 0.014 0.000 0.874 56 V CB 1.480 33.314 31.823 0.019 0.000 1.002 56 V HN 1.217 nan 8.190 nan 0.000 0.424 57 A N 3.970 126.793 122.820 0.005 0.000 2.362 57 A HA 0.912 5.233 4.320 0.001 0.000 0.276 57 A C 0.231 177.815 177.584 0.001 0.000 1.153 57 A CA 0.318 52.357 52.037 0.004 0.000 0.813 57 A CB 0.590 19.590 19.000 0.001 0.000 1.081 57 A HN 1.719 nan 8.150 nan 0.000 0.507 58 A N 2.444 125.266 122.820 0.003 0.000 2.555 58 A HA 0.560 4.881 4.320 0.001 0.000 0.297 58 A C -1.419 176.166 177.584 0.001 0.000 1.060 58 A CA -0.551 51.486 52.037 0.000 0.000 0.710 58 A CB 1.192 20.192 19.000 -0.000 0.000 1.282 58 A HN 0.750 nan 8.150 nan 0.000 0.399 59 D N 2.766 123.165 120.400 -0.002 0.000 2.456 59 D HA 0.271 4.911 4.640 0.001 0.000 0.219 59 D C 1.282 177.580 176.300 -0.004 0.000 1.126 59 D CA -0.424 53.575 54.000 -0.002 0.000 0.890 59 D CB 0.316 41.113 40.800 -0.004 0.000 1.025 59 D HN 0.553 nan 8.370 nan 0.000 0.511 60 I N 1.265 121.834 120.570 -0.002 0.000 2.850 60 I HA -0.144 4.026 4.170 0.001 0.000 0.266 60 I C 1.538 177.652 176.117 -0.004 0.000 1.257 60 I CA 0.749 62.047 61.300 -0.003 0.000 1.465 60 I CB -0.389 37.612 38.000 0.003 0.000 1.091 60 I HN 0.210 nan 8.210 nan 0.000 0.467 61 S N 0.330 116.025 115.700 -0.009 0.000 2.507 61 S HA 0.033 4.503 4.470 0.001 0.000 0.235 61 S C 0.827 175.428 174.600 0.001 0.000 0.988 61 S CA 0.283 58.476 58.200 -0.011 0.000 0.944 61 S CB -0.325 62.859 63.200 -0.027 0.000 0.762 61 S HN 0.370 nan 8.310 nan 0.000 0.526 62 K N 1.810 122.209 120.400 -0.001 0.000 2.265 62 K HA 0.321 4.641 4.320 0.001 0.000 0.267 62 K C 0.655 177.256 176.600 0.000 0.000 0.994 62 K CA -0.297 55.990 56.287 0.002 0.000 0.860 62 K CB 1.657 34.156 32.500 -0.003 0.000 1.099 62 K HN 0.320 nan 8.250 nan 0.000 0.448 63 E N 2.802 123.007 120.200 0.008 0.000 2.097 63 E HA -0.270 4.080 4.350 0.001 0.000 0.196 63 E C 1.458 178.051 176.600 -0.011 0.000 1.000 63 E CA 1.800 58.200 56.400 -0.000 0.000 0.804 63 E CB 0.225 29.934 29.700 0.015 0.000 0.740 63 E HN 0.678 nan 8.360 nan 0.000 0.454 64 A N 1.006 123.821 122.820 -0.007 0.000 1.902 64 A HA -0.227 4.094 4.320 0.001 0.000 0.217 64 A C 1.751 179.326 177.584 -0.015 0.000 1.181 64 A CA 2.012 54.043 52.037 -0.011 0.000 0.623 64 A CB -0.546 18.449 19.000 -0.007 0.000 0.818 64 A HN 0.276 nan 8.150 nan 0.000 0.443 65 D N -0.583 119.809 120.400 -0.013 0.000 2.144 65 D HA -0.070 4.570 4.640 0.001 0.000 0.200 65 D C 1.932 178.221 176.300 -0.019 0.000 0.978 65 D CA 1.195 55.188 54.000 -0.013 0.000 0.833 65 D CB -0.251 40.544 40.800 -0.009 0.000 0.961 65 D HN 0.212 nan 8.370 nan 0.000 0.470 66 V N 1.107 121.007 119.914 -0.024 0.000 2.358 66 V HA -0.196 3.924 4.120 0.001 0.000 0.246 66 V C 1.767 177.835 176.094 -0.044 0.000 1.047 66 V CA 1.587 63.866 62.300 -0.036 0.000 1.035 66 V CB -0.386 31.407 31.823 -0.049 0.000 0.658 66 V HN 0.108 nan 8.190 nan 0.000 0.452 67 D N 0.706 121.081 120.400 -0.042 0.000 2.106 67 D HA -0.185 4.455 4.640 0.001 0.000 0.191 67 D C 2.247 178.523 176.300 -0.039 0.000 0.997 67 D CA 1.906 55.880 54.000 -0.043 0.000 0.834 67 D CB -0.451 40.329 40.800 -0.034 0.000 0.956 67 D HN 0.426 nan 8.370 nan 0.000 0.448 68 A N 1.009 123.811 122.820 -0.031 0.000 1.908 68 A HA -0.100 4.221 4.320 0.001 0.000 0.218 68 A C 2.330 179.897 177.584 -0.030 0.000 1.181 68 A CA 2.581 54.601 52.037 -0.029 0.000 0.627 68 A CB -0.825 18.162 19.000 -0.022 0.000 0.818 68 A HN 0.254 nan 8.150 nan 0.000 0.445 69 A N -0.535 122.270 122.820 -0.026 0.000 1.883 69 A HA -0.046 4.275 4.320 0.001 0.000 0.217 69 A C 2.257 179.826 177.584 -0.026 0.000 1.186 69 A CA 1.997 54.023 52.037 -0.019 0.000 0.624 69 A CB -1.050 17.943 19.000 -0.012 0.000 0.822 69 A HN 0.443 nan 8.150 nan 0.000 0.444 70 V N -0.095 119.792 119.914 -0.044 0.000 2.295 70 V HA -0.275 3.846 4.120 0.001 0.000 0.246 70 V C 2.519 178.571 176.094 -0.070 0.000 1.049 70 V CA 2.321 64.581 62.300 -0.066 0.000 1.024 70 V CB -0.835 30.931 31.823 -0.095 0.000 0.648 70 V HN 0.765 nan 8.190 nan 0.000 0.447 71 E N 0.220 120.382 120.200 -0.062 0.000 2.085 71 E HA -0.253 4.097 4.350 0.001 0.000 0.194 71 E C 2.220 178.785 176.600 -0.058 0.000 0.994 71 E CA 1.449 57.812 56.400 -0.061 0.000 0.801 71 E CB -0.235 29.435 29.700 -0.049 0.000 0.743 71 E HN 0.577 nan 8.360 nan 0.000 0.453 72 A N 1.085 123.875 122.820 -0.050 0.000 1.902 72 A HA -0.101 4.220 4.320 0.001 0.000 0.217 72 A C 2.404 179.949 177.584 -0.064 0.000 1.181 72 A CA 1.768 53.771 52.037 -0.057 0.000 0.623 72 A CB -0.815 18.158 19.000 -0.044 0.000 0.818 72 A HN 0.415 nan 8.150 nan 0.000 0.443 73 A N -0.239 122.569 122.820 -0.020 0.000 1.908 73 A HA -0.086 4.234 4.320 0.001 0.000 0.218 73 A C 2.186 179.789 177.584 0.031 0.000 1.181 73 A CA 1.639 53.706 52.037 0.050 0.000 0.627 73 A CB -0.610 18.442 19.000 0.087 0.000 0.818 73 A HN 0.481 nan 8.150 nan 0.000 0.445 74 L N -0.897 120.301 121.223 -0.041 0.000 2.072 74 L HA -0.102 4.239 4.340 0.001 0.000 0.205 74 L C 2.896 179.738 176.870 -0.048 0.000 1.079 74 L CA 1.381 56.182 54.840 -0.066 0.000 0.752 74 L CB -0.408 41.562 42.059 -0.149 0.000 0.906 74 L HN 0.511 nan 8.230 nan 0.000 0.436 75 S N 0.012 115.670 115.700 -0.069 0.000 2.402 75 S HA -0.209 4.261 4.470 0.001 0.000 0.229 75 S C 2.001 176.532 174.600 -0.115 0.000 1.021 75 S CA 1.602 59.758 58.200 -0.074 0.000 0.974 75 S CB 0.056 63.214 63.200 -0.071 0.000 0.800 75 S HN 0.260 nan 8.310 nan 0.000 0.484 76 K N 0.292 120.573 120.400 -0.200 0.000 2.021 76 K HA 0.176 4.496 4.320 0.001 0.000 0.205 76 K C 1.282 177.648 176.600 -0.390 0.000 1.047 76 K CA 1.634 57.679 56.287 -0.404 0.000 0.943 76 K CB -0.499 31.579 32.500 -0.704 0.000 0.725 76 K HN 0.503 nan 8.250 nan 0.000 0.439 77 F N -1.027 118.927 119.950 0.006 0.000 2.721 77 F HA 0.285 4.813 4.527 0.001 0.000 0.301 77 F C 1.442 177.258 175.800 0.025 0.000 1.096 77 F CA 0.097 58.109 58.000 0.020 0.000 1.308 77 F CB 1.102 40.121 39.000 0.031 0.000 1.086 77 F HN 0.345 nan 8.300 nan 0.000 0.587 78 G N 1.394 110.279 108.800 0.142 0.000 2.304 78 G HA2 -0.328 3.632 3.960 0.001 0.000 0.252 78 G HA3 -0.328 3.632 3.960 0.001 0.000 0.252 78 G C 0.231 175.207 174.900 0.126 0.000 1.014 78 G CA 0.693 45.856 45.100 0.105 0.000 0.619 78 G HN 0.503 nan 8.290 nan 0.000 0.525 79 K N -1.871 118.630 120.400 0.168 0.000 2.615 79 K HA 0.748 5.069 4.320 0.001 0.000 0.291 79 K C -1.372 175.382 176.600 0.256 0.000 1.017 79 K CA -0.977 55.463 56.287 0.255 0.000 0.882 79 K CB 1.918 34.621 32.500 0.338 0.000 1.522 79 K HN 0.523 nan 8.250 nan 0.000 0.412 80 V N 1.203 121.379 119.914 0.436 0.000 2.638 80 V HA 0.276 4.396 4.120 0.001 0.000 0.306 80 V C -0.638 175.768 176.094 0.521 0.000 1.052 80 V CA -0.565 61.984 62.300 0.415 0.000 0.885 80 V CB 1.718 33.770 31.823 0.382 0.000 0.999 80 V HN 0.974 nan 8.190 nan 0.000 0.424 81 D N 2.824 123.356 120.400 0.220 0.000 2.455 81 D HA 0.323 4.964 4.640 0.001 0.000 0.228 81 D C 0.112 176.253 176.300 -0.265 0.000 1.070 81 D CA 0.821 54.789 54.000 -0.052 0.000 0.881 81 D CB 1.685 42.450 40.800 -0.059 0.000 1.087 81 D HN 0.375 nan 8.370 nan 0.000 0.498 82 I N 1.674 122.223 120.570 -0.034 0.000 2.499 82 I HA 0.221 4.391 4.170 0.001 0.000 0.288 82 I C -1.337 174.908 176.117 0.213 0.000 1.048 82 I CA -0.944 60.353 61.300 -0.005 0.000 1.062 82 I CB 2.948 40.981 38.000 0.055 0.000 1.238 82 I HN -0.204 nan 8.210 nan 0.000 0.426 83 L N 8.222 129.598 121.223 0.255 0.000 2.313 83 L HA 0.631 4.971 4.340 0.001 0.000 0.283 83 L C -1.073 175.910 176.870 0.188 0.000 1.013 83 L CA -0.380 54.639 54.840 0.298 0.000 0.816 83 L CB 1.716 44.027 42.059 0.421 0.000 1.236 83 L HN 0.322 nan 8.230 nan 0.000 0.419 84 V N 5.283 125.281 119.914 0.141 0.000 2.328 84 V HA 0.412 4.533 4.120 0.001 0.000 0.278 84 V C -0.134 176.007 176.094 0.079 0.000 1.021 84 V CA -0.696 61.660 62.300 0.093 0.000 0.838 84 V CB 0.975 32.813 31.823 0.025 0.000 0.999 84 V HN 0.726 nan 8.190 nan 0.000 0.447 85 N N 4.210 122.965 118.700 0.091 0.000 2.508 85 N HA 0.088 4.828 4.740 0.001 0.000 0.253 85 N C 0.689 176.251 175.510 0.086 0.000 1.145 85 N CA 0.128 53.233 53.050 0.091 0.000 0.973 85 N CB 0.845 39.400 38.487 0.114 0.000 1.305 85 N HN 0.790 nan 8.380 nan 0.000 0.506 86 N N 1.266 120.012 118.700 0.078 0.000 2.382 86 N HA 0.057 4.798 4.740 0.001 0.000 0.200 86 N C 0.145 175.722 175.510 0.112 0.000 1.122 86 N CA -0.235 52.871 53.050 0.095 0.000 0.870 86 N CB 0.348 38.882 38.487 0.078 0.000 1.176 86 N HN 0.374 nan 8.380 nan 0.000 0.474 87 A N -0.083 122.789 122.820 0.086 0.000 2.561 87 A HA 0.513 4.833 4.320 0.001 0.000 0.234 87 A C 0.521 178.161 177.584 0.093 0.000 1.055 87 A CA 0.711 52.796 52.037 0.081 0.000 0.756 87 A CB -0.436 18.595 19.000 0.052 0.000 0.986 87 A HN 0.435 nan 8.150 nan 0.000 0.505 88 G N 0.636 109.501 108.800 0.107 0.000 2.733 88 G HA2 0.568 4.528 3.960 0.001 0.000 0.297 88 G HA3 0.568 4.528 3.960 0.001 0.000 0.297 88 G C -0.846 174.119 174.900 0.108 0.000 1.452 88 G CA -0.129 45.046 45.100 0.126 0.000 0.940 88 G HN 1.506 nan 8.290 nan 0.000 0.547 89 I N -0.190 120.402 120.570 0.037 0.000 2.785 89 I HA 1.000 5.170 4.170 0.001 0.000 0.302 89 I C 0.365 176.292 176.117 -0.316 0.000 1.069 89 I CA -1.094 60.161 61.300 -0.076 0.000 1.045 89 I CB 2.364 40.334 38.000 -0.049 0.000 1.236 89 I HN 0.743 nan 8.210 nan 0.000 0.429 90 G N 2.015 110.225 108.800 -0.983 0.000 3.217 90 G HA2 0.707 4.667 3.960 0.001 0.000 0.213 90 G HA3 0.707 4.667 3.960 0.001 0.000 0.213 90 G C -1.494 173.016 174.900 -0.649 0.000 1.294 90 G CA -0.667 43.565 45.100 -1.447 0.000 0.987 90 G HN 0.969 nan 8.290 nan 0.000 0.584 91 H N -3.036 115.802 119.070 -0.388 0.000 2.821 91 H HA 0.777 5.333 4.556 0.001 0.000 0.373 91 H C 0.110 175.564 175.328 0.209 0.000 1.165 91 H CA -0.445 55.609 56.048 0.010 0.000 1.154 91 H CB 0.564 30.383 29.762 0.094 0.000 1.765 91 H HN 0.703 nan 8.280 nan 0.000 0.549 92 K N 1.306 121.904 120.400 0.329 0.000 2.485 92 K HA 0.207 4.527 4.320 0.001 0.000 0.277 92 K C -2.644 174.132 176.600 0.294 0.000 0.990 92 K CA -1.150 55.290 56.287 0.254 0.000 0.994 92 K CB -1.219 31.385 32.500 0.173 0.000 0.906 92 K HN 0.703 nan 8.250 nan 0.000 0.488 93 P HA 0.058 nan 4.420 nan 0.000 0.263 93 P C -0.620 176.784 177.300 0.175 0.000 1.195 93 P CA 0.301 63.500 63.100 0.164 0.000 0.762 93 P CB 0.393 32.138 31.700 0.076 0.000 0.799 94 Q N 1.539 121.463 119.800 0.207 0.000 2.633 94 Q HA 0.357 4.698 4.340 0.001 0.000 0.289 94 Q C -1.130 174.942 176.000 0.121 0.000 0.940 94 Q CA -1.182 54.706 55.803 0.142 0.000 0.785 94 Q CB 0.537 29.358 28.738 0.139 0.000 1.467 94 Q HN 0.059 nan 8.270 nan 0.000 0.401 95 N N 0.377 119.126 118.700 0.081 0.000 2.292 95 N HA -0.003 4.737 4.740 0.001 0.000 0.258 95 N C 0.871 176.432 175.510 0.086 0.000 1.261 95 N CA 1.031 54.119 53.050 0.063 0.000 0.845 95 N CB 0.945 39.465 38.487 0.054 0.000 1.064 95 N HN 0.757 nan 8.380 nan 0.000 0.471 96 A N 3.175 126.025 122.820 0.050 0.000 1.948 96 A HA -0.214 4.106 4.320 0.001 0.000 0.220 96 A C 1.732 179.552 177.584 0.393 0.000 1.177 96 A CA 1.582 53.675 52.037 0.093 0.000 0.636 96 A CB -0.357 18.506 19.000 -0.229 0.000 0.815 96 A HN 0.802 nan 8.150 nan 0.000 0.449 97 E N 0.445 120.780 120.200 0.226 0.000 2.478 97 E HA -0.055 4.295 4.350 0.001 0.000 0.198 97 E C 1.397 178.066 176.600 0.115 0.000 1.046 97 E CA 0.650 57.162 56.400 0.187 0.000 0.870 97 E CB -0.401 29.365 29.700 0.110 0.000 0.818 97 E HN 0.665 nan 8.360 nan 0.000 0.527 98 L N 0.998 122.289 121.223 0.114 0.000 2.567 98 L HA 0.157 4.497 4.340 0.001 0.000 0.225 98 L C 0.541 177.439 176.870 0.047 0.000 1.119 98 L CA -0.183 54.696 54.840 0.065 0.000 0.871 98 L CB 0.511 42.607 42.059 0.061 0.000 1.036 98 L HN -0.124 nan 8.230 nan 0.000 0.459 99 V N 0.944 120.897 119.914 0.065 0.000 2.455 99 V HA 0.061 4.182 4.120 0.001 0.000 0.273 99 V C 0.398 176.457 176.094 -0.059 0.000 1.045 99 V CA -0.259 62.036 62.300 -0.008 0.000 0.976 99 V CB 1.001 32.799 31.823 -0.041 0.000 0.993 99 V HN 0.220 nan 8.190 nan 0.000 0.475 100 E N 5.942 126.117 120.200 -0.042 0.000 2.314 100 E HA 0.254 4.604 4.350 0.001 0.000 0.262 100 E C -1.605 174.955 176.600 -0.066 0.000 1.093 100 E CA -1.610 54.754 56.400 -0.060 0.000 0.908 100 E CB 1.027 30.709 29.700 -0.030 0.000 1.091 100 E HN 0.389 nan 8.360 nan 0.000 0.425 101 P HA -0.215 nan 4.420 nan 0.000 0.216 101 P C 1.095 178.401 177.300 0.009 0.000 1.153 101 P CA 1.935 64.991 63.100 -0.074 0.000 0.858 101 P CB 0.158 31.801 31.700 -0.096 0.000 0.789 102 E N 0.425 120.622 120.200 -0.004 0.000 2.110 102 E HA -0.269 4.082 4.350 0.001 0.000 0.193 102 E C 1.993 178.600 176.600 0.012 0.000 0.988 102 E CA 1.716 58.118 56.400 0.003 0.000 0.804 102 E CB -1.435 28.262 29.700 -0.004 0.000 0.745 102 E HN 0.488 nan 8.360 nan 0.000 0.458 103 E N -1.395 118.816 120.200 0.018 0.000 2.046 103 E HA -0.077 4.273 4.350 0.001 0.000 0.190 103 E C 1.956 178.570 176.600 0.023 0.000 0.982 103 E CA 0.940 57.353 56.400 0.022 0.000 0.800 103 E CB -0.320 29.401 29.700 0.034 0.000 0.756 103 E HN 0.547 nan 8.360 nan 0.000 0.449 104 F N 2.072 121.945 119.950 -0.128 0.000 2.091 104 F HA -0.276 4.251 4.527 0.001 0.000 0.299 104 F C 1.738 177.462 175.800 -0.126 0.000 1.103 104 F CA 2.153 60.049 58.000 -0.174 0.000 1.228 104 F CB -0.132 38.661 39.000 -0.344 0.000 0.984 104 F HN 0.073 nan 8.300 nan 0.000 0.477 105 D N -0.188 120.235 120.400 0.038 0.000 2.144 105 D HA -0.156 4.484 4.640 0.001 0.000 0.200 105 D C 2.360 178.586 176.300 -0.125 0.000 0.978 105 D CA 1.084 55.063 54.000 -0.036 0.000 0.833 105 D CB -0.401 40.412 40.800 0.022 0.000 0.961 105 D HN 0.277 nan 8.370 nan 0.000 0.470 106 R N 0.189 120.634 120.500 -0.092 0.000 2.073 106 R HA -0.057 4.284 4.340 0.001 0.000 0.234 106 R C 2.445 178.668 176.300 -0.129 0.000 1.134 106 R CA 0.861 56.910 56.100 -0.085 0.000 0.952 106 R CB -0.258 30.015 30.300 -0.046 0.000 0.850 106 R HN 0.140 nan 8.270 nan 0.000 0.433 107 I N -0.282 120.185 120.570 -0.171 0.000 2.127 107 I HA -0.299 3.871 4.170 0.001 0.000 0.241 107 I C 2.149 178.097 176.117 -0.281 0.000 1.075 107 I CA 1.207 62.388 61.300 -0.198 0.000 1.334 107 I CB -0.295 37.600 38.000 -0.175 0.000 1.040 107 I HN 0.025 nan 8.210 nan 0.000 0.405 108 V N 1.159 120.813 119.914 -0.435 0.000 2.392 108 V HA -0.259 3.862 4.120 0.001 0.000 0.249 108 V C 2.576 178.490 176.094 -0.299 0.000 1.059 108 V CA 2.181 64.220 62.300 -0.435 0.000 1.051 108 V CB -1.551 29.972 31.823 -0.500 0.000 0.658 108 V HN 0.621 nan 8.190 nan 0.000 0.455 109 G N -0.369 108.303 108.800 -0.212 0.000 2.446 109 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 109 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 109 G C 1.621 176.452 174.900 -0.115 0.000 1.168 109 G CA 1.385 46.403 45.100 -0.136 0.000 0.771 109 G HN 0.410 nan 8.290 nan 0.000 0.551 110 V N 1.164 121.011 119.914 -0.112 0.000 2.331 110 V HA -0.072 4.049 4.120 0.001 0.000 0.242 110 V C 2.480 178.520 176.094 -0.091 0.000 1.034 110 V CA 1.771 64.027 62.300 -0.074 0.000 1.027 110 V CB -0.446 31.350 31.823 -0.046 0.000 0.667 110 V HN 0.264 nan 8.190 nan 0.000 0.457 111 N N -0.413 118.203 118.700 -0.140 0.000 2.354 111 N HA -0.036 4.704 4.740 0.001 0.000 0.179 111 N C 1.328 176.679 175.510 -0.264 0.000 1.021 111 N CA 0.913 53.878 53.050 -0.141 0.000 0.887 111 N CB 0.239 38.630 38.487 -0.160 0.000 0.974 111 N HN 0.346 nan 8.380 nan 0.000 0.437 112 V N -0.335 119.307 119.914 -0.454 0.000 3.001 112 V HA 0.142 4.262 4.120 0.001 0.000 0.228 112 V C 2.157 177.918 176.094 -0.556 0.000 1.204 112 V CA 0.163 61.889 62.300 -0.957 0.000 1.247 112 V CB -0.087 31.048 31.823 -1.147 0.000 1.093 112 V HN 0.013 nan 8.190 nan 0.000 0.504 113 R N 0.543 120.863 120.500 -0.301 0.000 2.096 113 R HA -0.134 4.207 4.340 0.001 0.000 0.235 113 R C 2.172 178.509 176.300 0.060 0.000 1.127 113 R CA 1.787 57.860 56.100 -0.044 0.000 0.968 113 R CB -0.688 29.591 30.300 -0.035 0.000 0.861 113 R HN 0.565 nan 8.270 nan 0.000 0.440 114 G N -0.212 108.577 108.800 -0.019 0.000 2.418 114 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 114 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 114 G C 1.364 176.296 174.900 0.053 0.000 1.158 114 G CA 0.839 45.947 45.100 0.013 0.000 0.771 114 G HN 0.223 nan 8.290 nan 0.000 0.545 115 V N 0.073 120.044 119.914 0.095 0.000 2.427 115 V HA -0.166 3.954 4.120 0.001 0.000 0.248 115 V C 2.292 178.533 176.094 0.245 0.000 1.051 115 V CA 1.718 64.138 62.300 0.199 0.000 1.048 115 V CB -0.706 31.334 31.823 0.361 0.000 0.666 115 V HN 0.555 nan 8.190 nan 0.000 0.456 116 Y N 0.630 121.055 120.300 0.208 0.000 2.145 116 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 116 Y C 2.119 178.078 175.900 0.099 0.000 1.145 116 Y CA 1.648 59.871 58.100 0.204 0.000 1.148 116 Y CB -0.353 38.231 38.460 0.207 0.000 0.981 116 Y HN 0.150 nan 8.280 nan 0.000 0.507 117 L N -0.617 120.443 121.223 -0.272 0.000 2.005 117 L HA -0.215 4.125 4.340 0.001 0.000 0.207 117 L C 2.571 179.289 176.870 -0.254 0.000 1.072 117 L CA 1.760 56.368 54.840 -0.386 0.000 0.744 117 L CB -0.562 41.424 42.059 -0.123 0.000 0.895 117 L HN 0.348 nan 8.230 nan 0.000 0.433 118 M N -0.514 119.016 119.600 -0.116 0.000 2.159 118 M HA -0.152 4.329 4.480 0.001 0.000 0.263 118 M C 2.155 178.393 176.300 -0.103 0.000 1.063 118 M CA 2.017 57.268 55.300 -0.082 0.000 1.110 118 M CB -0.494 32.097 32.600 -0.016 0.000 1.374 118 M HN 0.097 nan 8.290 nan 0.000 0.411 119 T N -0.406 114.106 114.554 -0.071 0.000 2.812 119 T HA -0.060 4.290 4.350 0.001 0.000 0.264 119 T C 1.865 176.497 174.700 -0.113 0.000 1.042 119 T CA 1.651 63.725 62.100 -0.043 0.000 1.140 119 T CB -0.536 68.362 68.868 0.049 0.000 0.870 119 T HN 0.642 nan 8.240 nan 0.000 0.445 120 S N 1.609 117.192 115.700 -0.196 0.000 2.423 120 S HA -0.012 4.458 4.470 0.001 0.000 0.231 120 S C 1.852 176.342 174.600 -0.183 0.000 1.014 120 S CA 0.535 58.617 58.200 -0.197 0.000 0.965 120 S CB -0.238 62.753 63.200 -0.348 0.000 0.785 120 S HN 0.233 nan 8.310 nan 0.000 0.495 121 K N 0.952 121.225 120.400 -0.211 0.000 2.366 121 K HA 0.298 4.618 4.320 0.001 0.000 0.198 121 K C 1.642 178.123 176.600 -0.198 0.000 1.044 121 K CA 0.372 56.555 56.287 -0.173 0.000 0.973 121 K CB -0.310 32.096 32.500 -0.157 0.000 0.767 121 K HN 0.434 nan 8.250 nan 0.000 0.475 122 L N 0.055 121.107 121.223 -0.284 0.000 2.556 122 L HA 0.162 4.502 4.340 0.001 0.000 0.226 122 L C 1.999 178.537 176.870 -0.553 0.000 1.089 122 L CA -0.002 54.532 54.840 -0.511 0.000 0.864 122 L CB -0.010 41.560 42.059 -0.815 0.000 1.067 122 L HN -0.017 nan 8.230 nan 0.000 0.477 123 I N 0.864 121.270 120.570 -0.272 0.000 2.208 123 I HA -0.220 3.950 4.170 0.001 0.000 0.245 123 I C -0.458 175.653 176.117 -0.011 0.000 1.097 123 I CA 1.552 62.807 61.300 -0.076 0.000 1.363 123 I CB -1.044 36.957 38.000 0.002 0.000 1.051 123 I HN 0.222 nan 8.210 nan 0.000 0.413 124 P HA -0.183 nan 4.420 nan 0.000 0.217 124 P C 1.430 178.759 177.300 0.047 0.000 1.150 124 P CA 1.515 64.624 63.100 0.015 0.000 0.832 124 P CB -0.092 31.612 31.700 0.008 0.000 0.787 125 H N -1.033 118.001 119.070 -0.061 0.000 2.387 125 H HA -0.046 4.510 4.556 0.001 0.000 0.299 125 H C 1.757 177.174 175.328 0.147 0.000 1.090 125 H CA 1.522 57.569 56.048 -0.002 0.000 1.332 125 H CB -0.953 28.772 29.762 -0.060 0.000 1.386 125 H HN 0.077 nan 8.280 nan 0.000 0.516 126 F N 0.710 120.627 119.950 -0.054 0.000 2.171 126 F HA -0.142 4.386 4.527 0.000 0.000 0.300 126 F C 2.376 178.109 175.800 -0.112 0.000 1.090 126 F CA 0.697 58.638 58.000 -0.099 0.000 1.293 126 F CB -0.007 38.987 39.000 -0.010 0.000 1.013 126 F HN 0.177 nan 8.300 nan 0.000 0.486 127 K N 0.460 120.935 120.400 0.125 0.000 2.148 127 K HA -0.169 4.152 4.320 0.001 0.000 0.204 127 K C 1.668 178.266 176.600 -0.004 0.000 1.050 127 K CA 1.364 57.679 56.287 0.046 0.000 0.942 127 K CB -0.180 32.345 32.500 0.042 0.000 0.724 127 K HN 0.349 nan 8.250 nan 0.000 0.446 128 E N 0.750 120.930 120.200 -0.033 0.000 2.051 128 E HA -0.168 4.183 4.350 0.001 0.000 0.192 128 E C 1.773 178.321 176.600 -0.086 0.000 0.991 128 E CA 1.051 57.416 56.400 -0.057 0.000 0.799 128 E CB -0.096 29.568 29.700 -0.061 0.000 0.748 128 E HN 0.283 nan 8.360 nan 0.000 0.449 129 N N 0.662 119.270 118.700 -0.153 0.000 2.069 129 N HA -0.135 4.606 4.740 0.001 0.000 0.191 129 N C 1.940 177.406 175.510 -0.074 0.000 1.031 129 N CA 1.371 54.347 53.050 -0.123 0.000 0.852 129 N CB -0.902 37.497 38.487 -0.147 0.000 1.018 129 N HN 0.245 nan 8.380 nan 0.000 0.423 130 G N 0.743 109.507 108.800 -0.060 0.000 2.446 130 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 130 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 130 G C 1.633 176.511 174.900 -0.036 0.000 1.168 130 G CA 1.397 46.469 45.100 -0.048 0.000 0.771 130 G HN 0.479 nan 8.290 nan 0.000 0.551 131 A N 0.385 123.188 122.820 -0.028 0.000 2.019 131 A HA 0.023 4.343 4.320 0.001 0.000 0.219 131 A C 2.182 179.754 177.584 -0.021 0.000 1.164 131 A CA 1.662 53.687 52.037 -0.020 0.000 0.644 131 A CB -0.233 18.759 19.000 -0.014 0.000 0.805 131 A HN 0.393 nan 8.150 nan 0.000 0.449 132 K N -1.352 119.032 120.400 -0.027 0.000 2.487 132 K HA 0.190 4.510 4.320 0.001 0.000 0.192 132 K C 1.022 177.607 176.600 -0.025 0.000 1.027 132 K CA 0.477 56.750 56.287 -0.022 0.000 1.054 132 K CB -0.077 32.410 32.500 -0.022 0.000 0.824 132 K HN 0.653 nan 8.250 nan 0.000 0.510 133 G N 1.408 110.190 108.800 -0.031 0.000 2.157 133 G HA2 -0.210 3.751 3.960 0.001 0.000 0.248 133 G HA3 -0.210 3.751 3.960 0.001 0.000 0.248 133 G C -0.210 174.664 174.900 -0.045 0.000 0.979 133 G CA -0.222 44.858 45.100 -0.034 0.000 0.650 133 G HN 0.217 nan 8.290 nan 0.000 0.529 134 Q N 0.794 120.563 119.800 -0.052 0.000 2.390 134 Q HA 0.383 4.723 4.340 0.001 0.000 0.249 134 Q C 0.249 176.194 176.000 -0.092 0.000 0.996 134 Q CA -0.310 55.453 55.803 -0.065 0.000 0.899 134 Q CB 1.449 30.153 28.738 -0.057 0.000 1.216 134 Q HN 0.727 nan 8.270 nan 0.000 0.465 135 E N 1.409 121.548 120.200 -0.102 0.000 2.392 135 E HA 0.129 4.480 4.350 0.001 0.000 0.264 135 E C -0.838 175.647 176.600 -0.191 0.000 1.024 135 E CA -0.099 56.223 56.400 -0.130 0.000 0.903 135 E CB 0.641 30.270 29.700 -0.119 0.000 0.963 135 E HN 0.549 nan 8.360 nan 0.000 0.432 136 C N 3.015 122.160 119.300 -0.258 0.000 2.595 136 C HA 0.717 5.178 4.460 0.001 0.000 0.338 136 C C -0.762 173.992 174.990 -0.394 0.000 1.219 136 C CA -0.736 58.015 59.018 -0.445 0.000 1.811 136 C CB 1.350 28.615 27.740 -0.792 0.000 2.313 136 C HN 0.563 nan 8.230 nan 0.000 0.499 137 V N 1.932 121.582 119.914 -0.439 0.000 2.760 137 V HA 0.520 4.641 4.120 0.001 0.000 0.309 137 V C -0.772 175.214 176.094 -0.180 0.000 1.077 137 V CA -0.274 61.876 62.300 -0.250 0.000 0.910 137 V CB 1.750 33.473 31.823 -0.168 0.000 1.008 137 V HN 0.701 nan 8.190 nan 0.000 0.424 138 I N 4.940 125.479 120.570 -0.052 0.000 2.362 138 I HA 0.494 4.664 4.170 0.001 0.000 0.289 138 I C -0.872 175.276 176.117 0.052 0.000 0.994 138 I CA -0.581 60.762 61.300 0.073 0.000 1.158 138 I CB 1.717 39.797 38.000 0.134 0.000 1.315 138 I HN 0.431 nan 8.210 nan 0.000 0.451 139 L N 7.914 129.184 121.223 0.078 0.000 2.333 139 L HA 0.550 4.890 4.340 0.001 0.000 0.280 139 L C -0.941 175.974 176.870 0.075 0.000 1.004 139 L CA -0.094 54.787 54.840 0.068 0.000 0.820 139 L CB 1.060 43.173 42.059 0.091 0.000 1.247 139 L HN 0.450 nan 8.230 nan 0.000 0.416 140 N N 4.118 122.856 118.700 0.062 0.000 2.400 140 N HA 0.400 5.140 4.740 0.001 0.000 0.288 140 N C -1.152 174.393 175.510 0.059 0.000 1.024 140 N CA -0.409 52.685 53.050 0.073 0.000 0.894 140 N CB 2.464 40.997 38.487 0.077 0.000 1.173 140 N HN 0.369 nan 8.380 nan 0.000 0.487 141 V N 1.852 121.806 119.914 0.067 0.000 2.368 141 V HA 0.476 4.596 4.120 0.001 0.000 0.266 141 V C 0.840 176.979 176.094 0.076 0.000 1.045 141 V CA -0.281 62.051 62.300 0.054 0.000 0.899 141 V CB 0.339 32.197 31.823 0.059 0.000 1.006 141 V HN 0.812 nan 8.190 nan 0.000 0.470 142 A N 4.196 127.049 122.820 0.056 0.000 3.711 142 A HA 0.934 5.254 4.320 0.001 0.000 0.185 142 A C 0.371 177.999 177.584 0.073 0.000 1.697 142 A CA 0.196 52.266 52.037 0.055 0.000 1.787 142 A CB 1.050 20.073 19.000 0.039 0.000 1.545 142 A HN 0.921 nan 8.150 nan 0.000 0.553 143 S N -3.363 112.373 115.700 0.060 0.000 2.586 143 S HA 0.358 4.828 4.470 0.001 0.000 0.277 143 S C 0.500 175.145 174.600 0.075 0.000 1.131 143 S CA 0.561 58.822 58.200 0.103 0.000 0.848 143 S CB 0.461 63.767 63.200 0.175 0.000 1.091 143 S HN 1.439 nan 8.310 nan 0.000 0.453 144 T N 0.645 115.249 114.554 0.084 0.000 2.929 144 T HA 0.067 4.418 4.350 0.001 0.000 0.271 144 T C 1.907 176.647 174.700 0.067 0.000 1.085 144 T CA 1.589 63.727 62.100 0.063 0.000 1.125 144 T CB -0.893 68.009 68.868 0.058 0.000 0.874 144 T HN 0.989 nan 8.240 nan 0.000 0.494 145 G N 0.678 109.536 108.800 0.098 0.000 2.534 145 G HA2 0.211 4.171 3.960 0.001 0.000 0.217 145 G HA3 0.211 4.171 3.960 0.001 0.000 0.217 145 G C 1.719 176.650 174.900 0.052 0.000 1.128 145 G CA 0.509 45.665 45.100 0.094 0.000 0.784 145 G HN 0.708 nan 8.290 nan 0.000 0.542 146 A N 0.640 123.480 122.820 0.032 0.000 1.873 146 A HA 0.227 4.547 4.320 0.001 0.000 0.215 146 A C 2.523 180.121 177.584 0.023 0.000 1.186 146 A CA 2.029 54.075 52.037 0.016 0.000 0.616 146 A CB -0.575 18.432 19.000 0.012 0.000 0.823 146 A HN 0.475 nan 8.150 nan 0.000 0.442 147 G N -2.434 106.380 108.800 0.025 0.000 2.833 147 G HA2 0.222 4.182 3.960 0.001 0.000 0.210 147 G HA3 0.222 4.182 3.960 0.001 0.000 0.210 147 G C 0.729 175.642 174.900 0.022 0.000 1.139 147 G CA -0.262 44.850 45.100 0.021 0.000 0.771 147 G HN 0.232 nan 8.290 nan 0.000 0.535 148 R N 1.207 121.724 120.500 0.028 0.000 2.681 148 R HA 0.271 4.612 4.340 0.001 0.000 0.277 148 R C -2.896 173.425 176.300 0.035 0.000 1.563 148 R CA -1.335 54.782 56.100 0.027 0.000 1.673 148 R CB 1.451 31.767 30.300 0.027 0.000 1.258 148 R HN 0.237 nan 8.270 nan 0.000 0.650 149 P HA 0.289 nan 4.420 nan 0.000 0.277 149 P C -0.357 176.960 177.300 0.029 0.000 1.240 149 P CA -0.429 62.693 63.100 0.037 0.000 0.798 149 P CB 1.369 33.083 31.700 0.023 0.000 0.979 150 R N 1.658 122.180 120.500 0.036 0.000 2.720 150 R HA 0.565 4.905 4.340 0.001 0.000 0.272 150 R C -1.996 174.317 176.300 0.022 0.000 0.991 150 R CA -1.873 54.243 56.100 0.025 0.000 1.010 150 R CB 0.048 30.364 30.300 0.027 0.000 1.141 150 R HN 0.388 nan 8.270 nan 0.000 0.494 151 P HA 0.089 nan 4.420 nan 0.000 0.268 151 P C -0.810 176.505 177.300 0.025 0.000 1.208 151 P CA 0.137 63.241 63.100 0.007 0.000 0.777 151 P CB 0.365 32.068 31.700 0.006 0.000 0.875 152 N N -0.906 117.811 118.700 0.028 0.000 2.993 152 N HA -0.131 4.610 4.740 0.001 0.000 0.207 152 N C -0.292 175.306 175.510 0.147 0.000 0.916 152 N CA 0.247 53.343 53.050 0.078 0.000 1.033 152 N CB -1.498 37.033 38.487 0.074 0.000 1.028 152 N HN 0.231 nan 8.380 nan 0.000 0.565 153 L N -0.057 121.225 121.223 0.099 0.000 3.255 153 L HA 0.521 4.862 4.340 0.001 0.000 0.293 153 L C 1.688 178.626 176.870 0.114 0.000 1.302 153 L CA 0.107 55.002 54.840 0.090 0.000 0.977 153 L CB 0.424 42.543 42.059 0.100 0.000 1.390 153 L HN 0.272 nan 8.230 nan 0.000 0.588 154 A N 0.362 123.164 122.820 -0.029 0.000 1.873 154 A HA -0.200 4.120 4.320 0.001 0.000 0.218 154 A C 1.659 179.155 177.584 -0.146 0.000 1.193 154 A CA 1.940 53.794 52.037 -0.305 0.000 0.629 154 A CB -0.565 17.925 19.000 -0.850 0.000 0.826 154 A HN 0.668 nan 8.150 nan 0.000 0.447 155 W N -2.501 119.046 121.300 0.411 0.000 2.476 155 W HA 0.023 4.684 4.660 0.000 0.000 0.281 155 W C 2.114 178.750 176.519 0.194 0.000 1.230 155 W CA 0.434 57.980 57.345 0.336 0.000 1.287 155 W CB -0.517 29.187 29.460 0.406 0.000 1.108 155 W HN 0.510 nan 8.180 nan 0.000 0.567 156 Y N 2.356 122.808 120.300 0.254 0.000 2.114 156 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 156 Y C 2.176 178.094 175.900 0.030 0.000 1.143 156 Y CA 2.015 60.105 58.100 -0.017 0.000 1.135 156 Y CB -0.861 37.431 38.460 -0.281 0.000 0.980 156 Y HN -0.186 nan 8.280 nan 0.000 0.499 157 N N 0.656 119.339 118.700 -0.030 0.000 2.104 157 N HA -0.197 4.543 4.740 0.001 0.000 0.190 157 N C 1.999 177.467 175.510 -0.070 0.000 1.024 157 N CA 1.597 54.597 53.050 -0.083 0.000 0.853 157 N CB -0.837 37.679 38.487 0.048 0.000 1.008 157 N HN 0.552 nan 8.380 nan 0.000 0.424 158 A N 0.618 123.455 122.820 0.028 0.000 1.933 158 A HA -0.159 4.161 4.320 0.001 0.000 0.218 158 A C 2.379 180.007 177.584 0.074 0.000 1.175 158 A CA 2.347 54.442 52.037 0.095 0.000 0.628 158 A CB -1.223 17.907 19.000 0.216 0.000 0.814 158 A HN 0.540 nan 8.150 nan 0.000 0.444 159 T N -2.346 112.194 114.554 -0.023 0.000 2.833 159 T HA -0.138 4.212 4.350 0.001 0.000 0.269 159 T C 1.716 176.411 174.700 -0.009 0.000 1.054 159 T CA 1.526 63.583 62.100 -0.072 0.000 1.135 159 T CB -0.213 68.527 68.868 -0.214 0.000 0.869 159 T HN 0.294 nan 8.240 nan 0.000 0.466 160 K N 1.289 121.607 120.400 -0.137 0.000 2.217 160 K HA 0.199 4.519 4.320 0.001 0.000 0.202 160 K C 2.618 179.239 176.600 0.036 0.000 1.051 160 K CA 1.090 57.331 56.287 -0.077 0.000 0.952 160 K CB -1.210 31.166 32.500 -0.207 0.000 0.736 160 K HN 0.548 nan 8.250 nan 0.000 0.453 161 G N 0.123 108.955 108.800 0.053 0.000 2.442 161 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 161 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 161 G C 1.551 176.525 174.900 0.123 0.000 1.141 161 G CA 0.667 45.814 45.100 0.078 0.000 0.763 161 G HN 0.435 nan 8.290 nan 0.000 0.554 162 W N 0.901 122.192 121.300 -0.015 0.000 2.355 162 W HA -0.105 4.555 4.660 0.001 0.000 0.309 162 W C 2.473 178.991 176.519 -0.002 0.000 1.206 162 W CA 1.768 59.112 57.345 -0.002 0.000 1.284 162 W CB -0.284 29.173 29.460 -0.004 0.000 1.145 162 W HN 0.032 nan 8.180 nan 0.000 0.502 163 V N 0.429 120.583 119.914 0.399 0.000 2.287 163 V HA -0.366 3.754 4.120 0.001 0.000 0.248 163 V C 2.107 178.195 176.094 -0.010 0.000 1.053 163 V CA 2.035 64.466 62.300 0.218 0.000 1.027 163 V CB -1.379 30.575 31.823 0.220 0.000 0.646 163 V HN 0.172 nan 8.190 nan 0.000 0.447 164 V N -0.483 119.433 119.914 0.004 0.000 2.343 164 V HA -0.267 3.853 4.120 0.001 0.000 0.247 164 V C 2.665 178.710 176.094 -0.081 0.000 1.051 164 V CA 2.430 64.714 62.300 -0.026 0.000 1.036 164 V CB -0.653 31.167 31.823 -0.005 0.000 0.654 164 V HN 0.623 nan 8.190 nan 0.000 0.451 165 S N -0.895 114.732 115.700 -0.122 0.000 2.368 165 S HA -0.158 4.313 4.470 0.001 0.000 0.224 165 S C 2.015 176.464 174.600 -0.253 0.000 1.029 165 S CA 1.721 59.821 58.200 -0.167 0.000 0.988 165 S CB -0.143 62.955 63.200 -0.169 0.000 0.838 165 S HN 0.300 nan 8.310 nan 0.000 0.462 166 V N 1.355 121.011 119.914 -0.429 0.000 2.490 166 V HA -0.114 4.006 4.120 0.001 0.000 0.250 166 V C 2.389 178.349 176.094 -0.224 0.000 1.061 166 V CA 2.396 64.421 62.300 -0.458 0.000 1.064 166 V CB -1.033 30.276 31.823 -0.858 0.000 0.670 166 V HN 0.610 nan 8.190 nan 0.000 0.461 167 T N -0.294 114.168 114.554 -0.154 0.000 2.746 167 T HA -0.214 4.137 4.350 0.001 0.000 0.267 167 T C 1.874 176.535 174.700 -0.066 0.000 1.039 167 T CA 1.822 63.877 62.100 -0.075 0.000 1.142 167 T CB -0.165 68.678 68.868 -0.042 0.000 0.866 167 T HN 0.502 nan 8.240 nan 0.000 0.444 168 K N 0.959 121.313 120.400 -0.077 0.000 2.026 168 K HA 0.037 4.358 4.320 0.001 0.000 0.208 168 K C 2.695 179.258 176.600 -0.062 0.000 1.048 168 K CA 1.204 57.455 56.287 -0.060 0.000 0.929 168 K CB -0.301 32.164 32.500 -0.058 0.000 0.713 168 K HN 0.264 nan 8.250 nan 0.000 0.439 169 A N 1.422 124.190 122.820 -0.087 0.000 1.902 169 A HA -0.133 4.187 4.320 0.001 0.000 0.217 169 A C 2.129 179.682 177.584 -0.052 0.000 1.181 169 A CA 1.326 53.318 52.037 -0.075 0.000 0.623 169 A CB -0.640 18.296 19.000 -0.106 0.000 0.818 169 A HN 0.159 nan 8.150 nan 0.000 0.443 170 L N -0.974 120.216 121.223 -0.055 0.000 2.156 170 L HA -0.114 4.226 4.340 0.001 0.000 0.208 170 L C 3.074 179.936 176.870 -0.013 0.000 1.095 170 L CA 0.777 55.604 54.840 -0.022 0.000 0.770 170 L CB -0.554 41.500 42.059 -0.009 0.000 0.914 170 L HN 0.436 nan 8.230 nan 0.000 0.439 171 A N 0.360 123.166 122.820 -0.023 0.000 1.883 171 A HA -0.254 4.066 4.320 0.001 0.000 0.217 171 A C 2.290 179.862 177.584 -0.019 0.000 1.186 171 A CA 1.853 53.877 52.037 -0.021 0.000 0.624 171 A CB -0.674 18.310 19.000 -0.027 0.000 0.822 171 A HN 0.401 nan 8.150 nan 0.000 0.444 172 I N -0.907 119.650 120.570 -0.021 0.000 2.353 172 I HA -0.192 3.979 4.170 0.001 0.000 0.248 172 I C 2.424 178.534 176.117 -0.012 0.000 1.119 172 I CA 1.877 63.167 61.300 -0.018 0.000 1.417 172 I CB -0.131 37.857 38.000 -0.019 0.000 1.078 172 I HN 0.607 nan 8.210 nan 0.000 0.421 173 E N 0.598 120.793 120.200 -0.009 0.000 2.107 173 E HA -0.167 4.184 4.350 0.001 0.000 0.191 173 E C 2.092 178.694 176.600 0.003 0.000 0.982 173 E CA 0.914 57.313 56.400 -0.002 0.000 0.809 173 E CB 0.067 29.768 29.700 0.002 0.000 0.756 173 E HN 0.525 nan 8.360 nan 0.000 0.459 174 L N 0.030 121.256 121.223 0.005 0.000 2.477 174 L HA 0.208 4.548 4.340 0.001 0.000 0.220 174 L C 2.440 179.309 176.870 -0.002 0.000 1.106 174 L CA 0.329 55.175 54.840 0.011 0.000 0.851 174 L CB -0.077 42.000 42.059 0.029 0.000 0.994 174 L HN 0.159 nan 8.230 nan 0.000 0.462 175 A N 1.741 124.555 122.820 -0.012 0.000 1.903 175 A HA -0.167 4.153 4.320 0.001 0.000 0.219 175 A C -0.079 177.493 177.584 -0.020 0.000 1.191 175 A CA 1.955 53.980 52.037 -0.021 0.000 0.638 175 A CB -1.848 17.138 19.000 -0.022 0.000 0.823 175 A HN 0.297 nan 8.150 nan 0.000 0.451 176 P HA 0.023 nan 4.420 nan 0.000 0.230 176 P C 0.974 178.267 177.300 -0.012 0.000 1.158 176 P CA 1.415 64.507 63.100 -0.013 0.000 0.769 176 P CB -0.126 31.569 31.700 -0.008 0.000 0.807 177 A N -0.472 122.343 122.820 -0.008 0.000 2.251 177 A HA 0.391 4.711 4.320 0.001 0.000 0.209 177 A C 1.225 178.798 177.584 -0.019 0.000 1.187 177 A CA 1.002 53.036 52.037 -0.006 0.000 0.823 177 A CB -1.041 17.965 19.000 0.011 0.000 0.846 177 A HN 0.190 nan 8.150 nan 0.000 0.486 178 K N -0.715 119.666 120.400 -0.031 0.000 3.218 178 K HA -0.160 4.160 4.320 0.001 0.000 0.276 178 K C -0.244 176.312 176.600 -0.074 0.000 1.173 178 K CA 1.562 57.818 56.287 -0.051 0.000 0.812 178 K CB -3.096 29.372 32.500 -0.053 0.000 1.275 178 K HN 0.751 nan 8.250 nan 0.000 0.504 179 I N 1.256 121.789 120.570 -0.061 0.000 2.410 179 I HA 0.380 4.550 4.170 0.001 0.000 0.286 179 I C 0.665 176.739 176.117 -0.071 0.000 1.009 179 I CA -1.042 60.208 61.300 -0.083 0.000 1.111 179 I CB 1.847 39.832 38.000 -0.024 0.000 1.262 179 I HN 0.327 nan 8.210 nan 0.000 0.443 180 R N 4.811 125.252 120.500 -0.100 0.000 2.500 180 R HA 0.722 5.062 4.340 0.001 0.000 0.275 180 R C -1.010 175.254 176.300 -0.060 0.000 1.051 180 R CA -0.786 55.267 56.100 -0.078 0.000 1.088 180 R CB 1.736 31.977 30.300 -0.097 0.000 1.063 180 R HN 0.316 nan 8.270 nan 0.000 0.511 181 V N 2.905 122.797 119.914 -0.037 0.000 2.482 181 V HA 0.391 4.511 4.120 0.001 0.000 0.295 181 V C -0.243 175.840 176.094 -0.019 0.000 1.026 181 V CA -0.781 61.510 62.300 -0.016 0.000 0.856 181 V CB 1.516 33.338 31.823 -0.001 0.000 1.001 181 V HN 0.652 nan 8.190 nan 0.000 0.424 182 V N 1.425 121.332 119.914 -0.011 0.000 3.130 182 V HA 1.104 5.224 4.120 0.001 0.000 0.310 182 V C -0.220 175.878 176.094 0.007 0.000 1.158 182 V CA -0.839 61.455 62.300 -0.009 0.000 1.029 182 V CB 1.965 33.776 31.823 -0.021 0.000 1.057 182 V HN 1.223 nan 8.190 nan 0.000 0.436 183 A N 1.800 124.625 122.820 0.009 0.000 2.454 183 A HA 0.946 5.266 4.320 0.001 0.000 0.302 183 A C -1.219 176.374 177.584 0.015 0.000 1.079 183 A CA -0.795 51.252 52.037 0.016 0.000 0.731 183 A CB 1.775 20.782 19.000 0.013 0.000 1.299 183 A HN 0.994 nan 8.150 nan 0.000 0.413 184 L N 1.426 122.654 121.223 0.009 0.000 2.346 184 L HA 0.473 4.813 4.340 0.001 0.000 0.274 184 L C -0.724 176.136 176.870 -0.016 0.000 1.007 184 L CA -0.876 53.958 54.840 -0.010 0.000 0.818 184 L CB 2.049 44.085 42.059 -0.037 0.000 1.284 184 L HN 0.640 nan 8.230 nan 0.000 0.424 185 N N 3.288 121.978 118.700 -0.017 0.000 2.706 185 N HA 0.329 5.069 4.740 0.001 0.000 0.240 185 N C -2.621 172.876 175.510 -0.022 0.000 1.039 185 N CA -1.292 51.756 53.050 -0.003 0.000 0.888 185 N CB 1.411 39.907 38.487 0.015 0.000 1.128 185 N HN 0.259 nan 8.380 nan 0.000 0.512 186 P HA 0.064 nan 4.420 nan 0.000 0.276 186 P C 0.510 177.849 177.300 0.064 0.000 1.252 186 P CA -0.417 62.647 63.100 -0.061 0.000 0.802 186 P CB 1.069 32.620 31.700 -0.249 0.000 1.035 197 F N 2.605 122.457 119.950 -0.163 0.000 2.784 197 F HA 0.473 5.000 4.527 0.001 0.000 0.323 197 F C 1.683 177.477 175.800 -0.011 0.000 1.085 197 F CA -0.270 57.640 58.000 -0.150 0.000 1.196 197 F CB 0.559 39.407 39.000 -0.253 0.000 1.053 197 F HN 0.358 nan 8.300 nan 0.000 0.578 198 M N -0.161 119.468 119.600 0.049 0.000 2.496 198 M HA 0.341 4.822 4.480 0.001 0.000 0.330 198 M C 1.117 177.201 176.300 -0.359 0.000 1.133 198 M CA 0.166 55.476 55.300 0.017 0.000 0.964 198 M CB 0.803 33.432 32.600 0.048 0.000 1.401 198 M HN 0.231 nan 8.290 nan 0.000 0.520 199 G N 1.369 109.744 108.800 -0.709 0.000 2.148 199 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 199 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 199 G C -0.101 174.383 174.900 -0.695 0.000 0.981 199 G CA 0.390 44.654 45.100 -1.392 0.000 0.670 199 G HN 0.606 nan 8.290 nan 0.000 0.528 200 E N 1.238 121.205 120.200 -0.387 0.000 2.398 200 E HA 0.374 4.725 4.350 0.001 0.000 0.263 200 E C 0.418 176.904 176.600 -0.190 0.000 1.046 200 E CA 0.344 56.606 56.400 -0.230 0.000 0.908 200 E CB 0.801 30.413 29.700 -0.147 0.000 0.963 200 E HN 0.513 nan 8.360 nan 0.000 0.431 201 D N 1.473 121.793 120.400 -0.132 0.000 2.507 201 D HA 0.180 4.821 4.640 0.001 0.000 0.280 201 D C -0.042 176.212 176.300 -0.078 0.000 1.219 201 D CA -0.741 53.200 54.000 -0.098 0.000 1.085 201 D CB -0.009 40.750 40.800 -0.069 0.000 1.134 201 D HN 0.326 nan 8.370 nan 0.000 0.583 213 I N 4.006 124.580 120.570 0.007 0.000 2.416 213 I HA 0.338 4.509 4.170 0.001 0.000 0.288 213 I C -1.595 174.526 176.117 0.008 0.000 1.051 213 I CA -1.798 59.508 61.300 0.010 0.000 1.375 213 I CB 0.632 38.640 38.000 0.013 0.000 1.407 213 I HN 0.205 nan 8.210 nan 0.000 0.516 214 P HA -0.140 nan 4.420 nan 0.000 0.216 214 P C 1.679 178.981 177.300 0.004 0.000 1.153 214 P CA 1.277 64.380 63.100 0.005 0.000 0.858 214 P CB 0.157 31.860 31.700 0.005 0.000 0.789 215 M N -2.468 117.135 119.600 0.005 0.000 2.460 215 M HA 0.088 4.569 4.480 0.001 0.000 0.263 215 M C 1.465 177.768 176.300 0.005 0.000 1.071 215 M CA 1.592 56.895 55.300 0.004 0.000 1.096 215 M CB -1.762 30.841 32.600 0.005 0.000 1.408 215 M HN 0.213 nan 8.290 nan 0.000 0.463 216 G N 1.748 110.552 108.800 0.006 0.000 2.141 216 G HA2 -0.259 3.702 3.960 0.001 0.000 0.231 216 G HA3 -0.259 3.702 3.960 0.001 0.000 0.231 216 G C 0.205 175.108 174.900 0.006 0.000 0.984 216 G CA 0.513 45.616 45.100 0.005 0.000 0.660 216 G HN 0.587 nan 8.290 nan 0.000 0.525 217 R N -1.471 119.034 120.500 0.009 0.000 2.766 217 R HA 0.812 5.153 4.340 0.001 0.000 0.270 217 R C -0.577 175.733 176.300 0.017 0.000 1.035 217 R CA -1.264 54.842 56.100 0.011 0.000 0.911 217 R CB 0.710 31.017 30.300 0.011 0.000 1.243 217 R HN 0.194 nan 8.270 nan 0.000 0.460 218 L N 0.885 122.119 121.223 0.019 0.000 2.399 218 L HA 0.433 4.773 4.340 0.001 0.000 0.265 218 L C -0.078 176.821 176.870 0.047 0.000 1.089 218 L CA -1.279 53.578 54.840 0.029 0.000 0.802 218 L CB 0.632 42.702 42.059 0.018 0.000 1.180 218 L HN 0.436 nan 8.230 nan 0.000 0.454 219 L N 2.219 123.487 121.223 0.074 0.000 2.455 219 L HA 0.182 4.522 4.340 0.001 0.000 0.272 219 L C -0.157 176.803 176.870 0.150 0.000 1.174 219 L CA 0.678 55.587 54.840 0.114 0.000 0.869 219 L CB 0.009 42.163 42.059 0.160 0.000 1.130 219 L HN 0.474 nan 8.230 nan 0.000 0.474 220 K N 5.904 126.389 120.400 0.141 0.000 2.156 220 K HA 0.414 4.734 4.320 0.001 0.000 0.250 220 K C -1.827 174.911 176.600 0.231 0.000 0.955 220 K CA -1.587 54.786 56.287 0.143 0.000 0.855 220 K CB 1.312 33.861 32.500 0.081 0.000 1.101 220 K HN 0.303 nan 8.250 nan 0.000 0.434 221 P HA -0.226 nan 4.420 nan 0.000 0.217 221 P C 0.499 177.910 177.300 0.186 0.000 1.148 221 P CA 1.404 64.702 63.100 0.329 0.000 0.828 221 P CB 0.129 31.945 31.700 0.194 0.000 0.783 222 D N -1.063 119.408 120.400 0.119 0.000 2.224 222 D HA -0.164 4.477 4.640 0.001 0.000 0.205 222 D C 1.270 177.613 176.300 0.072 0.000 0.965 222 D CA 1.076 55.128 54.000 0.086 0.000 0.852 222 D CB -1.079 39.760 40.800 0.066 0.000 0.947 222 D HN 0.108 nan 8.370 nan 0.000 0.494 223 D N 0.313 120.754 120.400 0.068 0.000 2.097 223 D HA -0.124 4.516 4.640 0.001 0.000 0.195 223 D C 2.171 178.483 176.300 0.021 0.000 0.989 223 D CA 0.641 54.666 54.000 0.042 0.000 0.827 223 D CB -0.254 40.570 40.800 0.039 0.000 0.966 223 D HN 0.207 nan 8.370 nan 0.000 0.456 224 L N 1.123 122.342 121.223 -0.006 0.000 2.017 224 L HA -0.084 4.257 4.340 0.001 0.000 0.208 224 L C 2.280 179.144 176.870 -0.010 0.000 1.073 224 L CA 1.688 56.472 54.840 -0.093 0.000 0.745 224 L CB -0.631 41.220 42.059 -0.347 0.000 0.894 224 L HN -0.046 nan 8.230 nan 0.000 0.432 225 A N -0.898 121.948 122.820 0.043 0.000 1.940 225 A HA -0.214 4.107 4.320 0.001 0.000 0.219 225 A C 2.152 179.836 177.584 0.166 0.000 1.176 225 A CA 1.785 53.882 52.037 0.099 0.000 0.631 225 A CB -0.576 18.481 19.000 0.095 0.000 0.814 225 A HN 0.525 nan 8.150 nan 0.000 0.446 226 E N -0.093 120.177 120.200 0.117 0.000 2.077 226 E HA -0.151 4.200 4.350 0.001 0.000 0.193 226 E C 2.380 179.064 176.600 0.140 0.000 0.989 226 E CA 1.298 57.767 56.400 0.115 0.000 0.800 226 E CB -0.664 29.076 29.700 0.065 0.000 0.746 226 E HN 0.590 nan 8.360 nan 0.000 0.452 227 A N 1.472 124.360 122.820 0.114 0.000 1.902 227 A HA -0.086 4.235 4.320 0.001 0.000 0.217 227 A C 2.433 180.132 177.584 0.192 0.000 1.181 227 A CA 2.135 54.258 52.037 0.145 0.000 0.623 227 A CB -0.605 18.439 19.000 0.075 0.000 0.818 227 A HN 0.270 nan 8.150 nan 0.000 0.443 228 A N -0.082 122.845 122.820 0.178 0.000 1.877 228 A HA 0.144 4.465 4.320 0.001 0.000 0.216 228 A C 2.528 180.281 177.584 0.281 0.000 1.186 228 A CA 2.191 54.377 52.037 0.249 0.000 0.620 228 A CB -1.097 18.068 19.000 0.274 0.000 0.822 228 A HN 1.088 nan 8.150 nan 0.000 0.443 229 A N -1.031 121.966 122.820 0.296 0.000 1.908 229 A HA -0.076 4.244 4.320 0.001 0.000 0.218 229 A C 2.063 179.627 177.584 -0.035 0.000 1.181 229 A CA 1.758 53.791 52.037 -0.008 0.000 0.627 229 A CB -0.761 18.283 19.000 0.073 0.000 0.818 229 A HN 0.760 nan 8.150 nan 0.000 0.445 230 F N 0.682 120.609 119.950 -0.039 0.000 2.075 230 F HA -0.138 4.389 4.527 0.000 0.000 0.297 230 F C 1.882 177.650 175.800 -0.053 0.000 1.113 230 F CA 1.831 59.803 58.000 -0.048 0.000 1.218 230 F CB -0.472 38.514 39.000 -0.023 0.000 0.984 230 F HN 0.132 nan 8.300 nan 0.000 0.472 231 L N -0.511 120.583 121.223 -0.215 0.000 2.131 231 L HA -0.270 4.071 4.340 0.001 0.000 0.210 231 L C 2.198 178.897 176.870 -0.285 0.000 1.092 231 L CA 1.055 55.703 54.840 -0.319 0.000 0.759 231 L CB -0.893 41.125 42.059 -0.069 0.000 0.903 231 L HN 0.280 nan 8.230 nan 0.000 0.435 232 C N -0.702 118.466 119.300 -0.221 0.000 2.626 232 C HA 0.100 4.561 4.460 0.001 0.000 0.266 232 C C 1.701 176.514 174.990 -0.295 0.000 1.317 232 C CA -0.315 58.560 59.018 -0.237 0.000 1.716 232 C CB -1.404 26.194 27.740 -0.236 0.000 1.819 232 C HN 0.531 nan 8.230 nan 0.000 0.578 233 S N 1.010 116.520 115.700 -0.317 0.000 2.713 233 S HA 0.424 4.894 4.470 0.001 0.000 0.283 233 S C -2.007 172.448 174.600 -0.242 0.000 1.161 233 S CA -0.843 57.200 58.200 -0.262 0.000 0.999 233 S CB 1.133 64.208 63.200 -0.208 0.000 1.039 233 S HN -0.026 nan 8.310 nan 0.000 0.548 234 P HA 0.020 nan 4.420 nan 0.000 0.225 234 P C 0.843 178.069 177.300 -0.123 0.000 1.148 234 P CA 0.842 63.860 63.100 -0.136 0.000 0.779 234 P CB -0.049 31.593 31.700 -0.096 0.000 0.780 235 Q N -0.712 119.016 119.800 -0.120 0.000 2.437 235 Q HA 0.045 4.386 4.340 0.001 0.000 0.210 235 Q C 1.516 177.420 176.000 -0.159 0.000 0.972 235 Q CA 1.123 56.899 55.803 -0.046 0.000 0.903 235 Q CB -0.722 28.085 28.738 0.116 0.000 0.967 235 Q HN 0.181 nan 8.270 nan 0.000 0.486 236 A N -0.435 122.154 122.820 -0.384 0.000 2.594 236 A HA 0.198 4.518 4.320 0.001 0.000 0.287 236 A C 1.440 178.877 177.584 -0.245 0.000 1.227 236 A CA 0.193 51.951 52.037 -0.464 0.000 0.952 236 A CB -0.077 18.408 19.000 -0.858 0.000 1.161 236 A HN 0.249 nan 8.150 nan 0.000 0.524 237 S N -0.678 114.923 115.700 -0.164 0.000 2.469 237 S HA -0.066 4.405 4.470 0.001 0.000 0.238 237 S C 1.294 175.840 174.600 -0.090 0.000 0.998 237 S CA 1.013 59.140 58.200 -0.122 0.000 0.957 237 S CB -0.311 62.832 63.200 -0.095 0.000 0.764 237 S HN 0.347 nan 8.310 nan 0.000 0.514 238 M N 0.988 120.544 119.600 -0.073 0.000 2.404 238 M HA 0.471 4.951 4.480 0.001 0.000 0.271 238 M C -0.394 175.879 176.300 -0.044 0.000 1.128 238 M CA 0.040 55.311 55.300 -0.048 0.000 0.982 238 M CB -0.216 32.368 32.600 -0.027 0.000 1.445 238 M HN 0.302 nan 8.290 nan 0.000 0.495 239 I N 0.134 120.663 120.570 -0.069 0.000 2.328 239 I HA 0.299 4.469 4.170 0.001 0.000 0.287 239 I C 0.097 176.176 176.117 -0.064 0.000 1.012 239 I CA -0.202 61.064 61.300 -0.056 0.000 1.195 239 I CB 1.422 39.384 38.000 -0.063 0.000 1.350 239 I HN -0.085 nan 8.210 nan 0.000 0.464 240 T N 3.435 117.964 114.554 -0.042 0.000 2.982 240 T HA 0.563 4.913 4.350 0.001 0.000 0.321 240 T C 0.380 175.064 174.700 -0.027 0.000 1.229 240 T CA 0.389 62.465 62.100 -0.040 0.000 1.044 240 T CB 1.580 70.421 68.868 -0.044 0.000 1.184 240 T HN 0.928 nan 8.240 nan 0.000 0.477 241 G N 1.501 110.286 108.800 -0.025 0.000 2.175 241 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 241 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 241 G C 0.251 175.140 174.900 -0.017 0.000 0.982 241 G CA 0.343 45.430 45.100 -0.023 0.000 0.641 241 G HN 1.691 nan 8.290 nan 0.000 0.527 242 V N -1.727 118.181 119.914 -0.011 0.000 2.863 242 V HA 0.916 5.036 4.120 0.001 0.000 0.307 242 V C 0.409 176.504 176.094 0.001 0.000 1.061 242 V CA -0.251 62.048 62.300 -0.001 0.000 1.024 242 V CB 1.891 33.720 31.823 0.010 0.000 1.049 242 V HN 1.808 nan 8.190 nan 0.000 0.471 243 A N 4.417 127.240 122.820 0.005 0.000 2.409 243 A HA 0.706 5.026 4.320 0.001 0.000 0.300 243 A C -0.863 176.729 177.584 0.013 0.000 1.273 243 A CA -0.464 51.578 52.037 0.008 0.000 0.774 243 A CB 0.707 19.709 19.000 0.004 0.000 1.144 243 A HN 1.235 nan 8.150 nan 0.000 0.472 244 L N 2.589 123.824 121.223 0.019 0.000 2.265 244 L HA 0.444 4.785 4.340 0.001 0.000 0.288 244 L C -0.792 176.085 176.870 0.012 0.000 1.058 244 L CA -0.115 54.739 54.840 0.023 0.000 0.809 244 L CB 0.755 42.840 42.059 0.043 0.000 1.179 244 L HN 0.548 nan 8.230 nan 0.000 0.429 245 D N 4.598 125.004 120.400 0.009 0.000 2.308 245 D HA 0.251 4.892 4.640 0.001 0.000 0.251 245 D C -0.583 175.716 176.300 -0.002 0.000 1.127 245 D CA 0.151 54.153 54.000 0.004 0.000 0.876 245 D CB 1.844 42.649 40.800 0.009 0.000 1.176 245 D HN 0.310 nan 8.370 nan 0.000 0.446 246 V N 3.163 123.069 119.914 -0.014 0.000 2.315 246 V HA 0.149 4.269 4.120 0.001 0.000 0.265 246 V C -0.142 175.945 176.094 -0.011 0.000 1.019 246 V CA -0.561 61.727 62.300 -0.020 0.000 0.824 246 V CB 0.971 32.767 31.823 -0.046 0.000 1.072 246 V HN 0.548 nan 8.190 nan 0.000 0.448 247 D N 1.501 121.903 120.400 0.004 0.000 2.567 247 D HA 0.155 4.795 4.640 0.001 0.000 0.268 247 D C 1.275 177.586 176.300 0.018 0.000 1.448 247 D CA 0.382 54.392 54.000 0.017 0.000 0.811 247 D CB 0.341 41.154 40.800 0.021 0.000 1.192 247 D HN 0.686 nan 8.370 nan 0.000 0.488 248 G N 0.539 109.346 108.800 0.012 0.000 2.203 248 G HA2 -0.035 3.925 3.960 0.001 0.000 0.263 248 G HA3 -0.035 3.925 3.960 0.001 0.000 0.263 248 G C 1.277 176.182 174.900 0.009 0.000 1.012 248 G CA 0.888 45.994 45.100 0.010 0.000 0.749 248 G HN 1.496 nan 8.290 nan 0.000 0.512 249 G N -2.530 106.275 108.800 0.008 0.000 2.175 249 G HA2 0.096 4.057 3.960 0.001 0.000 0.244 249 G HA3 0.096 4.057 3.960 0.001 0.000 0.244 249 G C 1.373 176.279 174.900 0.011 0.000 0.982 249 G CA 1.488 46.593 45.100 0.008 0.000 0.641 249 G HN 1.960 nan 8.290 nan 0.000 0.527 250 R N 0.504 121.013 120.500 0.015 0.000 2.119 250 R HA 0.023 4.364 4.340 0.001 0.000 0.246 250 R C 2.730 179.041 176.300 0.018 0.000 1.146 250 R CA 2.937 59.048 56.100 0.018 0.000 0.962 250 R CB -1.440 28.875 30.300 0.024 0.000 0.863 250 R HN 0.982 nan 8.270 nan 0.000 0.442 251 S N 0.074 115.785 115.700 0.018 0.000 2.461 251 S HA 0.161 4.632 4.470 0.001 0.000 0.228 251 S C 1.165 175.773 174.600 0.014 0.000 1.005 251 S CA 0.273 58.485 58.200 0.018 0.000 0.942 251 S CB -0.388 62.824 63.200 0.020 0.000 0.776 251 S HN 0.551 nan 8.310 nan 0.000 0.514 252 I N 0.000 120.577 120.570 0.011 0.000 2.984 252 I HA 0.000 4.170 4.170 0.001 0.000 0.288 252 I CA 0.000 61.305 61.300 0.008 0.000 1.566 252 I CB 0.000 38.004 38.000 0.006 0.000 1.214 252 I HN 0.000 nan 8.210 nan 0.000 0.494