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 3e40_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RXXXXXXXXX XXXXXXEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKXND TADILLVKDQ FYELLDVKTR NISKSAFAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.477 174.600 -0.206 0.000 1.055 2 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 2 S CB 0.000 63.272 63.200 0.119 0.000 0.593 3 F N 2.869 122.868 119.950 0.082 0.000 2.615 3 F HA 0.360 4.886 4.527 -0.000 0.000 0.297 3 F C 1.852 177.656 175.800 0.006 0.000 1.124 3 F CA 0.216 58.238 58.000 0.038 0.000 1.451 3 F CB -0.147 38.885 39.000 0.054 0.000 1.103 3 F HN 0.524 nan 8.300 nan 0.000 0.569 4 I N -0.443 120.200 120.570 0.121 0.000 2.585 4 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 4 I C 2.389 178.387 176.117 -0.198 0.000 1.129 4 I CA 0.625 61.914 61.300 -0.019 0.000 1.455 4 I CB -0.284 37.672 38.000 -0.073 0.000 1.111 4 I HN -0.012 nan 8.210 nan 0.000 0.433 5 K N 2.158 122.354 120.400 -0.339 0.000 2.044 5 K HA -0.165 4.154 4.320 -0.000 0.000 0.210 5 K C -0.712 175.833 176.600 -0.092 0.000 1.049 5 K CA 1.912 57.988 56.287 -0.351 0.000 0.927 5 K CB -1.185 31.213 32.500 -0.170 0.000 0.713 5 K HN 0.119 nan 8.250 nan 0.000 0.443 6 P HA -0.120 nan 4.420 nan 0.000 0.219 6 P C 0.777 178.100 177.300 0.039 0.000 1.146 6 P CA 1.321 64.432 63.100 0.019 0.000 0.808 6 P CB -0.180 31.541 31.700 0.035 0.000 0.779 7 I N -6.605 113.992 120.570 0.045 0.000 3.927 7 I HA 0.231 4.401 4.170 -0.000 0.000 0.332 7 I C 1.727 177.868 176.117 0.041 0.000 1.485 7 I CA -0.498 60.844 61.300 0.069 0.000 1.131 7 I CB -0.579 37.497 38.000 0.127 0.000 1.092 7 I HN -0.223 nan 8.210 nan 0.000 0.410 8 Y N 2.564 122.797 120.300 -0.111 0.000 2.151 8 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 8 Y C 2.685 178.526 175.900 -0.099 0.000 1.166 8 Y CA 2.613 60.623 58.100 -0.150 0.000 1.163 8 Y CB -0.435 37.909 38.460 -0.193 0.000 0.974 8 Y HN 0.299 nan 8.280 nan 0.000 0.511 9 Q N -0.206 119.507 119.800 -0.145 0.000 2.124 9 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 9 Q C 1.753 177.612 176.000 -0.234 0.000 0.977 9 Q CA 1.561 57.239 55.803 -0.209 0.000 0.850 9 Q CB -0.749 27.969 28.738 -0.033 0.000 0.901 9 Q HN 0.703 nan 8.270 nan 0.000 0.429 10 D N 0.475 120.788 120.400 -0.145 0.000 2.097 10 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 10 D C 1.839 177.907 176.300 -0.386 0.000 0.989 10 D CA 1.204 55.142 54.000 -0.102 0.000 0.827 10 D CB -0.307 40.578 40.800 0.142 0.000 0.966 10 D HN 0.387 nan 8.370 nan 0.000 0.456 11 I N 0.763 120.986 120.570 -0.578 0.000 2.202 11 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 11 I C 2.324 178.080 176.117 -0.603 0.000 1.091 11 I CA 0.842 61.612 61.300 -0.884 0.000 1.368 11 I CB -0.382 37.259 38.000 -0.598 0.000 1.058 11 I HN 0.053 nan 8.210 nan 0.000 0.410 12 N N 0.780 119.109 118.700 -0.618 0.000 2.094 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 12 N C 1.919 177.252 175.510 -0.294 0.000 1.023 12 N CA 1.905 54.657 53.050 -0.496 0.000 0.857 12 N CB 0.116 38.188 38.487 -0.692 0.000 1.013 12 N HN 0.238 nan 8.380 nan 0.000 0.426 13 S N 0.815 116.353 115.700 -0.270 0.000 2.368 13 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 13 S C 2.018 176.534 174.600 -0.140 0.000 1.029 13 S CA 1.237 59.340 58.200 -0.161 0.000 0.988 13 S CB -0.263 62.865 63.200 -0.120 0.000 0.838 13 S HN 0.523 nan 8.310 nan 0.000 0.462 14 I N -0.466 119.985 120.570 -0.199 0.000 2.493 14 I HA 0.032 4.202 4.170 -0.000 0.000 0.254 14 I C 1.828 177.874 176.117 -0.119 0.000 1.160 14 I CA 1.196 62.410 61.300 -0.143 0.000 1.445 14 I CB -0.389 37.506 38.000 -0.175 0.000 1.086 14 I HN 0.100 nan 8.210 nan 0.000 0.433 15 L N 0.199 121.327 121.223 -0.159 0.000 2.253 15 L HA 0.286 4.625 4.340 -0.000 0.000 0.205 15 L C 2.161 179.005 176.870 -0.044 0.000 1.078 15 L CA 1.073 55.858 54.840 -0.093 0.000 0.805 15 L CB -0.324 41.668 42.059 -0.110 0.000 0.963 15 L HN 0.170 nan 8.230 nan 0.000 0.459 16 I N -0.412 120.124 120.570 -0.057 0.000 3.102 16 I HA -0.204 3.966 4.170 -0.000 0.000 0.278 16 I C 1.342 177.461 176.117 0.002 0.000 1.316 16 I CA 1.229 62.517 61.300 -0.020 0.000 1.425 16 I CB -0.329 37.650 38.000 -0.034 0.000 1.073 16 I HN 0.425 nan 8.210 nan 0.000 0.503 17 G N -0.926 107.874 108.800 -0.001 0.000 3.581 17 G HA2 0.215 4.175 3.960 -0.000 0.000 0.248 17 G HA3 0.215 4.175 3.960 -0.000 0.000 0.248 17 G C 0.440 175.348 174.900 0.015 0.000 1.037 17 G CA 0.291 45.398 45.100 0.012 0.000 0.902 17 G HN 0.366 nan 8.290 nan 0.000 0.512 18 Q N 0.053 119.859 119.800 0.011 0.000 2.432 18 Q HA 0.598 4.938 4.340 -0.000 0.000 0.264 18 Q C -0.036 175.973 176.000 0.014 0.000 1.035 18 Q CA 0.669 56.479 55.803 0.010 0.000 0.908 18 Q CB -0.238 28.504 28.738 0.007 0.000 1.280 18 Q HN 1.109 nan 8.270 nan 0.000 0.455 19 K N -0.610 119.792 120.400 0.004 0.000 2.482 19 K HA 0.861 5.181 4.320 -0.000 0.000 0.251 19 K C -0.557 176.027 176.600 -0.027 0.000 0.936 19 K CA -0.050 56.233 56.287 -0.006 0.000 0.791 19 K CB 0.818 33.320 32.500 0.003 0.000 1.213 19 K HN 2.022 nan 8.250 nan 0.000 0.428 20 V N -0.197 119.680 119.914 -0.061 0.000 2.850 20 V HA 0.944 5.064 4.120 -0.000 0.000 0.315 20 V C 0.515 176.562 176.094 -0.079 0.000 1.064 20 V CA -0.629 61.623 62.300 -0.079 0.000 0.979 20 V CB 1.185 32.931 31.823 -0.128 0.000 1.039 20 V HN 1.219 nan 8.190 nan 0.000 0.452 21 K N 2.238 122.599 120.400 -0.065 0.000 2.276 21 K HA 0.784 5.104 4.320 -0.000 0.000 0.283 21 K C 0.446 177.005 176.600 -0.068 0.000 1.044 21 K CA 0.251 56.508 56.287 -0.051 0.000 0.944 21 K CB 0.159 32.639 32.500 -0.032 0.000 1.012 21 K HN 2.017 nan 8.250 nan 0.000 0.472 39 K N 0.920 121.360 120.400 0.065 0.000 2.720 39 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 39 K C 1.661 178.349 176.600 0.148 0.000 1.000 39 K CA 0.479 56.834 56.287 0.115 0.000 1.067 39 K CB -1.118 31.434 32.500 0.086 0.000 0.861 39 K HN 0.053 nan 8.250 nan 0.000 0.492 40 L N -0.518 120.769 121.223 0.106 0.000 2.265 40 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 40 L C 2.377 179.334 176.870 0.144 0.000 1.117 40 L CA 0.839 55.746 54.840 0.110 0.000 0.782 40 L CB -0.400 41.699 42.059 0.066 0.000 0.914 40 L HN 0.253 nan 8.230 nan 0.000 0.441 41 V N -1.292 118.713 119.914 0.151 0.000 2.295 41 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 41 V C 2.244 178.475 176.094 0.229 0.000 1.049 41 V CA 1.940 64.342 62.300 0.171 0.000 1.024 41 V CB -0.705 31.215 31.823 0.163 0.000 0.648 41 V HN 0.482 nan 8.190 nan 0.000 0.447 42 Y N 1.913 122.278 120.300 0.108 0.000 2.145 42 Y HA -0.276 4.273 4.550 -0.000 0.000 0.286 42 Y C 2.550 178.494 175.900 0.074 0.000 1.145 42 Y CA 2.986 61.138 58.100 0.086 0.000 1.148 42 Y CB -0.592 37.907 38.460 0.065 0.000 0.981 42 Y HN 0.174 nan 8.280 nan 0.000 0.507 43 K N 0.608 121.065 120.400 0.096 0.000 2.034 43 K HA -0.290 4.030 4.320 -0.000 0.000 0.214 43 K C 2.037 178.600 176.600 -0.062 0.000 1.051 43 K CA 2.000 58.278 56.287 -0.014 0.000 0.931 43 K CB -2.085 30.471 32.500 0.094 0.000 0.715 43 K HN 0.638 nan 8.250 nan 0.000 0.446 44 F N 1.169 121.069 119.950 -0.082 0.000 2.069 44 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 44 F C 2.170 177.897 175.800 -0.121 0.000 1.113 44 F CA 1.936 59.887 58.000 -0.082 0.000 1.214 44 F CB -0.169 38.804 39.000 -0.045 0.000 0.978 44 F HN 0.123 nan 8.300 nan 0.000 0.474 45 L N 0.111 121.342 121.223 0.013 0.000 2.046 45 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 45 L C 2.408 179.085 176.870 -0.323 0.000 1.077 45 L CA 1.658 56.424 54.840 -0.124 0.000 0.747 45 L CB -0.744 41.329 42.059 0.025 0.000 0.896 45 L HN 0.090 nan 8.230 nan 0.000 0.432 46 K N 0.426 120.560 120.400 -0.444 0.000 2.211 46 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 46 K C 1.828 178.206 176.600 -0.370 0.000 1.050 46 K CA 1.263 57.247 56.287 -0.506 0.000 0.945 46 K CB 0.066 32.105 32.500 -0.769 0.000 0.732 46 K HN 0.339 nan 8.250 nan 0.000 0.451 47 E N -0.913 119.070 120.200 -0.363 0.000 2.340 47 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 47 E C 1.009 177.392 176.600 -0.361 0.000 0.996 47 E CA 0.348 56.559 56.400 -0.314 0.000 0.869 47 E CB 0.236 29.776 29.700 -0.266 0.000 0.835 47 E HN 0.329 nan 8.360 nan 0.000 0.493 48 N N -0.033 118.371 118.700 -0.493 0.000 2.250 48 N HA 0.133 4.873 4.740 -0.000 0.000 0.190 48 N C 0.196 175.527 175.510 -0.298 0.000 1.116 48 N CA 0.323 53.096 53.050 -0.460 0.000 0.881 48 N CB 1.109 39.134 38.487 -0.771 0.000 1.006 48 N HN 0.047 nan 8.380 nan 0.000 0.491 49 L N 0.448 121.504 121.223 -0.278 0.000 2.745 49 L HA 0.277 4.617 4.340 -0.000 0.000 0.296 49 L C 1.408 178.135 176.870 -0.238 0.000 1.362 49 L CA -0.028 54.684 54.840 -0.213 0.000 0.724 49 L CB 0.807 42.768 42.059 -0.163 0.000 1.069 49 L HN -0.016 nan 8.230 nan 0.000 0.535 50 S N -0.142 115.411 115.700 -0.244 0.000 2.400 50 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 50 S C 1.545 175.977 174.600 -0.280 0.000 1.025 50 S CA 1.836 59.876 58.200 -0.268 0.000 0.993 50 S CB -0.037 63.032 63.200 -0.219 0.000 0.808 50 S HN 0.415 nan 8.310 nan 0.000 0.478 51 D N 0.555 120.827 120.400 -0.212 0.000 2.269 51 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 51 D C 1.645 177.851 176.300 -0.157 0.000 0.963 51 D CA 0.503 54.402 54.000 -0.168 0.000 0.864 51 D CB 0.076 40.809 40.800 -0.113 0.000 0.936 51 D HN 0.561 nan 8.370 nan 0.000 0.505 52 L N -0.599 120.507 121.223 -0.196 0.000 2.408 52 L HA 0.117 4.457 4.340 -0.000 0.000 0.215 52 L C 0.650 177.498 176.870 -0.036 0.000 1.081 52 L CA 0.490 55.259 54.840 -0.118 0.000 0.840 52 L CB 0.151 42.060 42.059 -0.249 0.000 1.002 52 L HN -0.240 nan 8.230 nan 0.000 0.468 53 T N 1.170 115.557 114.554 -0.280 0.000 2.767 53 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 53 T C -0.767 173.704 174.700 -0.381 0.000 0.963 53 T CA 0.022 62.009 62.100 -0.188 0.000 1.019 53 T CB 0.704 69.431 68.868 -0.234 0.000 0.923 53 T HN -0.151 nan 8.240 nan 0.000 0.468 54 F N 1.535 121.563 119.950 0.130 0.000 2.601 54 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 54 F C 0.391 176.294 175.800 0.172 0.000 1.089 54 F CA -1.521 56.585 58.000 0.177 0.000 0.940 54 F CB 1.543 40.641 39.000 0.162 0.000 1.273 54 F HN 0.101 nan 8.300 nan 0.000 0.450 55 K N 1.209 121.724 120.400 0.191 0.000 2.180 55 K HA 0.085 4.405 4.320 -0.000 0.000 0.251 55 K C 0.894 177.451 176.600 -0.072 0.000 1.014 55 K CA -0.164 56.057 56.287 -0.110 0.000 0.913 55 K CB 0.930 33.110 32.500 -0.533 0.000 1.008 55 K HN 0.832 nan 8.250 nan 0.000 0.490 56 Q N 1.129 120.914 119.800 -0.024 0.000 2.020 56 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 56 Q C 1.974 177.995 176.000 0.034 0.000 0.982 56 Q CA 1.999 57.818 55.803 0.027 0.000 0.838 56 Q CB -0.217 28.535 28.738 0.023 0.000 0.899 56 Q HN 0.671 nan 8.270 nan 0.000 0.423 57 Y N -0.289 120.050 120.300 0.066 0.000 2.274 57 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 57 Y C 1.905 177.913 175.900 0.180 0.000 1.145 57 Y CA 1.384 59.546 58.100 0.103 0.000 1.203 57 Y CB -0.683 37.849 38.460 0.118 0.000 0.984 57 Y HN 0.203 nan 8.280 nan 0.000 0.533 58 E N -0.172 119.715 120.200 -0.523 0.000 2.077 58 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 58 E C 2.035 178.683 176.600 0.079 0.000 0.989 58 E CA 1.319 57.611 56.400 -0.180 0.000 0.800 58 E CB -0.535 29.030 29.700 -0.226 0.000 0.746 58 E HN 0.645 nan 8.360 nan 0.000 0.452 59 Y N 1.218 121.479 120.300 -0.065 0.000 2.207 59 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 59 Y C 1.923 177.610 175.900 -0.356 0.000 1.156 59 Y CA 1.648 59.524 58.100 -0.374 0.000 1.182 59 Y CB -0.130 38.055 38.460 -0.459 0.000 0.979 59 Y HN 0.044 nan 8.280 nan 0.000 0.521 60 L N -0.213 120.848 121.223 -0.270 0.000 2.056 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 60 L C 2.178 178.689 176.870 -0.599 0.000 1.078 60 L CA 1.125 55.650 54.840 -0.524 0.000 0.749 60 L CB -0.661 41.272 42.059 -0.210 0.000 0.901 60 L HN 0.232 nan 8.230 nan 0.000 0.433 61 N N 0.286 118.928 118.700 -0.097 0.000 2.058 61 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 61 N C 1.520 177.006 175.510 -0.039 0.000 1.037 61 N CA 1.746 54.864 53.050 0.113 0.000 0.848 61 N CB -0.444 38.250 38.487 0.346 0.000 1.021 61 N HN 0.302 nan 8.380 nan 0.000 0.422 62 D N 0.286 120.616 120.400 -0.116 0.000 2.106 62 D HA -0.147 4.492 4.640 -0.000 0.000 0.191 62 D C 1.993 178.122 176.300 -0.286 0.000 0.997 62 D CA 0.712 54.635 54.000 -0.129 0.000 0.834 62 D CB -0.199 40.543 40.800 -0.098 0.000 0.956 62 D HN 0.058 nan 8.370 nan 0.000 0.448 63 L N -0.403 120.456 121.223 -0.606 0.000 2.013 63 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 63 L C 1.929 178.644 176.870 -0.258 0.000 1.073 63 L CA 1.706 56.198 54.840 -0.580 0.000 0.753 63 L CB -0.748 40.751 42.059 -0.933 0.000 0.890 63 L HN 0.095 nan 8.230 nan 0.000 0.432 64 F N -1.201 118.424 119.950 -0.543 0.000 2.234 64 F HA -0.041 4.486 4.527 -0.000 0.000 0.296 64 F C 2.445 178.028 175.800 -0.362 0.000 1.089 64 F CA 0.770 58.337 58.000 -0.721 0.000 1.343 64 F CB -1.094 36.887 39.000 -1.697 0.000 1.040 64 F HN 0.092 nan 8.300 nan 0.000 0.498 65 M N 0.485 120.141 119.600 0.093 0.000 2.117 65 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 65 M C 2.414 178.785 176.300 0.118 0.000 1.065 65 M CA 2.286 57.744 55.300 0.263 0.000 1.114 65 M CB -0.662 32.084 32.600 0.243 0.000 1.361 65 M HN 0.139 nan 8.290 nan 0.000 0.408 66 K N 0.357 120.777 120.400 0.033 0.000 2.504 66 K HA -0.023 4.297 4.320 -0.000 0.000 0.195 66 K C 0.311 176.916 176.600 0.009 0.000 1.036 66 K CA 1.240 57.534 56.287 0.011 0.000 0.984 66 K CB -1.006 31.477 32.500 -0.029 0.000 0.788 66 K HN 0.588 nan 8.250 nan 0.000 0.488 67 N N 0.141 118.848 118.700 0.012 0.000 2.696 67 N HA 0.129 4.868 4.740 -0.000 0.000 0.308 67 N C -2.228 173.291 175.510 0.015 0.000 1.915 67 N CA -1.301 51.749 53.050 0.001 0.000 0.906 67 N CB 1.746 40.219 38.487 -0.024 0.000 1.284 67 N HN 0.123 nan 8.380 nan 0.000 0.488 68 P HA -0.176 nan 4.420 nan 0.000 0.221 68 P C 0.938 178.260 177.300 0.036 0.000 1.145 68 P CA 0.915 64.059 63.100 0.073 0.000 0.795 68 P CB 0.366 32.108 31.700 0.069 0.000 0.775 69 A N -0.681 122.146 122.820 0.012 0.000 2.167 69 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 69 A C 1.146 178.719 177.584 -0.019 0.000 1.151 69 A CA 0.539 52.575 52.037 -0.001 0.000 0.735 69 A CB -0.575 18.423 19.000 -0.003 0.000 0.802 69 A HN 0.055 nan 8.150 nan 0.000 0.467 70 I N 1.725 122.274 120.570 -0.035 0.000 2.312 70 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 70 I C 0.037 176.095 176.117 -0.099 0.000 1.008 70 I CA -1.045 60.212 61.300 -0.072 0.000 1.226 70 I CB 0.352 38.294 38.000 -0.097 0.000 1.371 70 I HN 0.363 nan 8.210 nan 0.000 0.468 71 I N 2.461 122.977 120.570 -0.091 0.000 2.957 71 I HA 1.011 5.181 4.170 -0.000 0.000 0.310 71 I C 0.402 176.443 176.117 -0.127 0.000 1.063 71 I CA -0.725 60.522 61.300 -0.089 0.000 1.033 71 I CB 2.155 40.131 38.000 -0.040 0.000 1.230 71 I HN 0.682 nan 8.210 nan 0.000 0.447 72 G N 2.298 111.028 108.800 -0.117 0.000 2.787 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.685 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.685 72 G C -0.042 174.720 174.900 -0.229 0.000 1.437 72 G CA 0.496 45.503 45.100 -0.155 0.000 0.872 72 G HN 1.535 nan 8.290 nan 0.000 0.566 73 H N -1.789 117.141 119.070 -0.232 0.000 2.403 73 H HA 0.343 4.899 4.556 -0.000 0.000 0.298 73 H C 2.553 177.585 175.328 -0.494 0.000 1.059 73 H CA 2.443 58.227 56.048 -0.441 0.000 1.363 73 H CB -0.552 28.895 29.762 -0.524 0.000 1.410 73 H HN 1.021 nan 8.280 nan 0.000 0.528 74 E N 1.803 121.608 120.200 -0.659 0.000 2.051 74 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 74 E C 2.472 179.015 176.600 -0.096 0.000 0.991 74 E CA 1.603 57.837 56.400 -0.277 0.000 0.799 74 E CB -1.123 28.409 29.700 -0.279 0.000 0.748 74 E HN 0.776 nan 8.360 nan 0.000 0.449 75 A N 0.598 123.330 122.820 -0.146 0.000 1.898 75 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 75 A C 2.404 179.969 177.584 -0.033 0.000 1.181 75 A CA 1.571 53.564 52.037 -0.073 0.000 0.620 75 A CB -0.253 18.686 19.000 -0.102 0.000 0.819 75 A HN 0.421 nan 8.150 nan 0.000 0.442 76 R N -1.804 118.630 120.500 -0.110 0.000 2.115 76 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 76 R C 1.811 178.315 176.300 0.340 0.000 1.111 76 R CA 1.266 57.284 56.100 -0.137 0.000 0.976 76 R CB -0.366 29.553 30.300 -0.635 0.000 0.870 76 R HN 0.582 nan 8.270 nan 0.000 0.445 77 Y N 1.233 121.657 120.300 0.205 0.000 2.352 77 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 77 Y C 1.847 177.942 175.900 0.325 0.000 1.136 77 Y CA 0.756 59.050 58.100 0.324 0.000 1.227 77 Y CB -0.171 38.379 38.460 0.148 0.000 0.991 77 Y HN -0.037 nan 8.280 nan 0.000 0.545 78 K N -0.194 120.403 120.400 0.328 0.000 2.288 78 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 78 K C 1.911 178.625 176.600 0.191 0.000 1.048 78 K CA 0.411 56.822 56.287 0.207 0.000 0.956 78 K CB -0.202 32.364 32.500 0.111 0.000 0.746 78 K HN 0.273 nan 8.250 nan 0.000 0.461 79 L N -0.130 121.211 121.223 0.195 0.000 2.191 79 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 79 L C 1.689 178.567 176.870 0.013 0.000 1.103 79 L CA 1.070 55.950 54.840 0.067 0.000 0.769 79 L CB -0.377 41.689 42.059 0.013 0.000 0.908 79 L HN 0.132 nan 8.230 nan 0.000 0.438 80 F N -0.088 119.908 119.950 0.076 0.000 2.293 80 F HA -0.085 4.441 4.527 -0.000 0.000 0.300 80 F C 1.284 177.080 175.800 -0.006 0.000 1.086 80 F CA 0.386 58.394 58.000 0.012 0.000 1.375 80 F CB -0.487 38.481 39.000 -0.054 0.000 1.045 80 F HN 0.157 nan 8.300 nan 0.000 0.516 81 N N 0.629 119.436 118.700 0.178 0.000 2.721 81 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 81 N C -0.313 175.241 175.510 0.073 0.000 1.072 81 N CA 1.174 54.287 53.050 0.104 0.000 0.710 81 N CB -1.425 37.113 38.487 0.085 0.000 0.993 81 N HN 0.264 nan 8.380 nan 0.000 0.547 82 S N -2.093 113.644 115.700 0.062 0.000 2.482 82 S HA 0.381 4.851 4.470 -0.000 0.000 0.295 82 S C -2.394 172.171 174.600 -0.058 0.000 1.038 82 S CA -0.834 57.362 58.200 -0.006 0.000 0.968 82 S CB 1.375 64.554 63.200 -0.036 0.000 1.182 82 S HN -0.203 nan 8.310 nan 0.000 0.441 83 P HA -0.058 nan 4.420 nan 0.000 0.216 83 P C 1.457 178.678 177.300 -0.132 0.000 1.150 83 P CA 1.496 64.533 63.100 -0.106 0.000 0.837 83 P CB 0.034 31.681 31.700 -0.088 0.000 0.786 84 T N -0.419 114.060 114.554 -0.125 0.000 2.737 84 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 84 T C 1.781 176.333 174.700 -0.246 0.000 1.038 84 T CA 0.998 63.019 62.100 -0.132 0.000 1.144 84 T CB -0.896 67.929 68.868 -0.071 0.000 0.866 84 T HN 0.052 nan 8.240 nan 0.000 0.434 85 L N 0.642 121.667 121.223 -0.330 0.000 2.141 85 L HA 0.021 4.360 4.340 -0.000 0.000 0.209 85 L C 2.482 179.111 176.870 -0.400 0.000 1.094 85 L CA 0.709 55.290 54.840 -0.431 0.000 0.763 85 L CB -0.500 41.285 42.059 -0.457 0.000 0.908 85 L HN 0.259 nan 8.230 nan 0.000 0.437 86 L N -0.668 120.300 121.223 -0.425 0.000 2.013 86 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 86 L C 2.577 179.075 176.870 -0.620 0.000 1.073 86 L CA 1.839 56.192 54.840 -0.810 0.000 0.753 86 L CB -0.296 41.406 42.059 -0.595 0.000 0.890 86 L HN 0.244 nan 8.230 nan 0.000 0.432 87 F N 0.127 119.782 119.950 -0.491 0.000 2.186 87 F HA -0.190 4.336 4.527 -0.000 0.000 0.299 87 F C 2.024 177.605 175.800 -0.365 0.000 1.090 87 F CA 1.446 59.212 58.000 -0.391 0.000 1.307 87 F CB -0.129 38.692 39.000 -0.299 0.000 1.019 87 F HN -0.033 nan 8.300 nan 0.000 0.489 88 L N -0.510 120.404 121.223 -0.514 0.000 2.240 88 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 88 L C 1.827 178.413 176.870 -0.474 0.000 1.106 88 L CA 0.772 55.273 54.840 -0.564 0.000 0.793 88 L CB -0.221 41.554 42.059 -0.473 0.000 0.927 88 L HN 0.231 nan 8.230 nan 0.000 0.446 89 L N -2.070 118.898 121.223 -0.425 0.000 2.685 89 L HA 0.166 4.505 4.340 -0.000 0.000 0.235 89 L C 1.223 177.946 176.870 -0.246 0.000 1.070 89 L CA -0.141 54.539 54.840 -0.266 0.000 0.888 89 L CB 0.211 42.205 42.059 -0.109 0.000 1.203 89 L HN 0.134 nan 8.230 nan 0.000 0.499 90 S N 0.695 116.130 115.700 -0.443 0.000 2.585 90 S HA 0.348 4.818 4.470 -0.000 0.000 0.273 90 S C 0.369 174.812 174.600 -0.262 0.000 1.339 90 S CA -0.748 57.227 58.200 -0.374 0.000 1.028 90 S CB 1.238 63.950 63.200 -0.814 0.000 0.906 90 S HN 0.068 nan 8.310 nan 0.000 0.528 91 R N 0.938 121.335 120.500 -0.172 0.000 2.580 91 R HA 0.448 4.787 4.340 -0.000 0.000 0.267 91 R C 1.176 177.507 176.300 0.052 0.000 1.125 91 R CA -0.042 55.963 56.100 -0.158 0.000 1.188 91 R CB -0.167 29.897 30.300 -0.393 0.000 1.155 91 R HN 0.911 nan 8.270 nan 0.000 0.586 92 G N 0.478 109.311 108.800 0.054 0.000 2.636 92 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.246 92 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.246 92 G C 0.636 175.627 174.900 0.152 0.000 1.216 92 G CA -0.318 44.842 45.100 0.100 0.000 0.854 92 G HN 0.438 nan 8.290 nan 0.000 0.572 93 K N 0.707 121.131 120.400 0.040 0.000 2.044 93 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 93 K C 2.880 179.392 176.600 -0.147 0.000 1.049 93 K CA 1.631 57.772 56.287 -0.244 0.000 0.927 93 K CB -0.195 31.944 32.500 -0.602 0.000 0.713 93 K HN 0.457 nan 8.250 nan 0.000 0.443 94 A N 1.394 124.181 122.820 -0.054 0.000 1.898 94 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 94 A C 2.377 180.037 177.584 0.125 0.000 1.181 94 A CA 1.726 53.778 52.037 0.024 0.000 0.620 94 A CB -0.676 18.338 19.000 0.023 0.000 0.819 94 A HN 0.344 nan 8.150 nan 0.000 0.442 95 A N -0.883 122.050 122.820 0.189 0.000 1.933 95 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 95 A C 2.299 180.199 177.584 0.527 0.000 1.175 95 A CA 2.342 54.593 52.037 0.357 0.000 0.628 95 A CB -1.198 18.037 19.000 0.392 0.000 0.814 95 A HN 0.435 nan 8.150 nan 0.000 0.444 96 T N -0.771 114.070 114.554 0.479 0.000 2.777 96 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 96 T C 1.869 176.730 174.700 0.268 0.000 1.040 96 T CA 1.501 63.920 62.100 0.532 0.000 1.141 96 T CB -0.176 68.936 68.868 0.408 0.000 0.868 96 T HN 0.707 nan 8.240 nan 0.000 0.444 97 E N 1.284 121.590 120.200 0.176 0.000 2.110 97 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 97 E C 1.759 178.434 176.600 0.125 0.000 0.988 97 E CA 1.066 57.538 56.400 0.120 0.000 0.804 97 E CB -0.125 29.661 29.700 0.143 0.000 0.745 97 E HN 0.553 nan 8.360 nan 0.000 0.458 98 N N -0.537 118.250 118.700 0.145 0.000 2.515 98 N HA -0.054 4.685 4.740 -0.000 0.000 0.185 98 N C -0.331 175.227 175.510 0.080 0.000 1.109 98 N CA -0.308 52.799 53.050 0.096 0.000 0.903 98 N CB -0.001 38.537 38.487 0.085 0.000 0.969 98 N HN 0.213 nan 8.380 nan 0.000 0.450 99 W N 2.699 123.958 121.300 -0.067 0.000 2.193 99 W HA 0.023 4.682 4.660 -0.000 0.000 0.338 99 W C 0.319 176.762 176.519 -0.127 0.000 1.310 99 W CA 0.259 57.488 57.345 -0.192 0.000 1.243 99 W CB 0.471 29.778 29.460 -0.255 0.000 1.165 99 W HN -0.128 nan 8.180 nan 0.000 0.566 100 S N 4.815 119.869 115.700 -1.078 0.000 2.615 100 S HA 0.338 4.808 4.470 -0.000 0.000 0.269 100 S C 0.470 174.189 174.600 -1.469 0.000 1.161 100 S CA -0.808 56.759 58.200 -1.055 0.000 0.817 100 S CB 0.727 63.679 63.200 -0.414 0.000 1.131 100 S HN 0.504 nan 8.310 nan 0.000 0.467 101 I N 0.456 120.501 120.570 -0.875 0.000 2.399 101 I HA -0.107 4.062 4.170 -0.000 0.000 0.254 101 I C 2.362 178.248 176.117 -0.384 0.000 1.146 101 I CA 2.356 63.355 61.300 -0.502 0.000 1.412 101 I CB -2.296 35.591 38.000 -0.188 0.000 1.076 101 I HN 0.977 nan 8.210 nan 0.000 0.432 102 E N 0.748 120.724 120.200 -0.373 0.000 2.481 102 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 102 E C 0.727 177.160 176.600 -0.280 0.000 1.027 102 E CA 0.061 56.310 56.400 -0.251 0.000 0.900 102 E CB -0.277 29.320 29.700 -0.173 0.000 0.993 102 E HN 0.389 nan 8.360 nan 0.000 0.482 103 N N 0.431 118.865 118.700 -0.445 0.000 2.844 103 N HA 0.289 5.028 4.740 -0.000 0.000 0.268 103 N C -1.074 174.082 175.510 -0.590 0.000 1.574 103 N CA -0.304 52.506 53.050 -0.400 0.000 0.838 103 N CB -0.042 38.259 38.487 -0.310 0.000 1.177 103 N HN 0.230 nan 8.380 nan 0.000 0.495 104 L N 1.352 122.335 121.223 -0.400 0.000 2.399 104 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 104 L C 0.548 177.425 176.870 0.012 0.000 1.114 104 L CA -0.825 53.863 54.840 -0.254 0.000 0.804 104 L CB 0.649 42.700 42.059 -0.013 0.000 1.146 104 L HN 0.184 nan 8.230 nan 0.000 0.451 105 F N 0.751 120.916 119.950 0.359 0.000 2.496 105 F HA 0.106 4.633 4.527 -0.000 0.000 0.344 105 F C 0.891 176.761 175.800 0.117 0.000 1.155 105 F CA -0.031 58.130 58.000 0.268 0.000 1.302 105 F CB 0.527 39.731 39.000 0.340 0.000 1.159 105 F HN 0.527 nan 8.300 nan 0.000 0.595 106 E N 0.121 120.390 120.200 0.115 0.000 2.370 106 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 106 E C -1.118 175.082 176.600 -0.667 0.000 0.947 106 E CA -1.122 55.041 56.400 -0.395 0.000 0.809 106 E CB 1.240 30.803 29.700 -0.227 0.000 1.300 106 E HN 0.513 nan 8.360 nan 0.000 0.419 107 E N 1.517 121.084 120.200 -1.056 0.000 2.414 107 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 107 E C -0.679 175.812 176.600 -0.181 0.000 1.000 107 E CA 0.450 56.527 56.400 -0.540 0.000 0.914 107 E CB 0.619 30.137 29.700 -0.304 0.000 0.948 107 E HN 0.322 nan 8.360 nan 0.000 0.444 111 D N 1.205 121.567 120.400 -0.063 0.000 2.423 111 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 111 D C 1.195 177.442 176.300 -0.090 0.000 1.142 111 D CA 0.577 54.527 54.000 -0.084 0.000 0.884 111 D CB 1.495 42.269 40.800 -0.044 0.000 1.199 111 D HN 0.114 nan 8.370 nan 0.000 0.438 112 T N 0.777 115.251 114.554 -0.135 0.000 2.684 112 T HA -0.062 4.287 4.350 -0.000 0.000 0.267 112 T C 0.777 175.424 174.700 -0.089 0.000 1.036 112 T CA 1.443 63.463 62.100 -0.134 0.000 1.148 112 T CB 0.072 68.818 68.868 -0.202 0.000 0.863 112 T HN 0.526 nan 8.240 nan 0.000 0.436 113 A N 0.586 123.357 122.820 -0.083 0.000 2.330 113 A HA 0.536 4.856 4.320 -0.000 0.000 0.329 113 A C 0.488 178.066 177.584 -0.010 0.000 1.135 113 A CA -0.719 51.284 52.037 -0.056 0.000 0.817 113 A CB 0.971 19.929 19.000 -0.071 0.000 1.269 113 A HN 0.085 nan 8.150 nan 0.000 0.469 114 D N -0.066 120.342 120.400 0.013 0.000 2.201 114 D HA 0.180 4.820 4.640 -0.000 0.000 0.209 114 D C 0.060 176.399 176.300 0.065 0.000 0.961 114 D CA 1.532 55.558 54.000 0.044 0.000 0.861 114 D CB 0.271 41.110 40.800 0.064 0.000 0.997 114 D HN 0.497 nan 8.370 nan 0.000 0.486 115 I N 0.845 121.465 120.570 0.083 0.000 2.656 115 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 115 I C -1.391 174.801 176.117 0.124 0.000 1.144 115 I CA -0.926 60.463 61.300 0.147 0.000 1.038 115 I CB 3.065 41.193 38.000 0.214 0.000 1.244 115 I HN -0.233 nan 8.210 nan 0.000 0.420 116 L N 6.989 128.309 121.223 0.162 0.000 2.341 116 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 116 L C -1.341 175.662 176.870 0.221 0.000 1.005 116 L CA -0.453 54.464 54.840 0.129 0.000 0.818 116 L CB 1.484 43.545 42.059 0.003 0.000 1.259 116 L HN 0.324 nan 8.230 nan 0.000 0.418 117 L N 6.379 127.730 121.223 0.214 0.000 2.325 117 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 117 L C -0.537 176.448 176.870 0.192 0.000 1.004 117 L CA -0.655 54.325 54.840 0.233 0.000 0.823 117 L CB 1.414 43.675 42.059 0.336 0.000 1.236 117 L HN 0.463 nan 8.230 nan 0.000 0.415 118 V N 4.434 124.350 119.914 0.004 0.000 2.638 118 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 118 V C -0.983 174.949 176.094 -0.270 0.000 1.052 118 V CA -0.439 61.725 62.300 -0.227 0.000 0.885 118 V CB 2.357 33.794 31.823 -0.643 0.000 0.999 118 V HN 0.908 nan 8.190 nan 0.000 0.424 119 K N 4.017 124.275 120.400 -0.236 0.000 2.550 119 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 119 K C -0.037 176.573 176.600 0.017 0.000 0.943 119 K CA 0.488 56.648 56.287 -0.212 0.000 0.806 119 K CB 1.664 33.839 32.500 -0.543 0.000 1.289 119 K HN 1.587 nan 8.250 nan 0.000 0.435 120 D N 1.897 122.300 120.400 0.006 0.000 2.723 120 D HA -0.175 4.464 4.640 -0.000 0.000 0.236 120 D C 0.509 176.881 176.300 0.121 0.000 1.138 120 D CA 2.364 56.404 54.000 0.067 0.000 0.676 120 D CB -2.365 38.488 40.800 0.087 0.000 1.069 120 D HN 1.465 nan 8.370 nan 0.000 0.430 121 Q N -3.526 116.313 119.800 0.065 0.000 2.489 121 Q HA 0.061 4.400 4.340 -0.000 0.000 0.259 121 Q C 0.675 176.822 176.000 0.245 0.000 0.934 121 Q CA 2.185 58.070 55.803 0.138 0.000 1.131 121 Q CB -2.657 26.190 28.738 0.181 0.000 1.472 121 Q HN 2.374 nan 8.270 nan 0.000 0.560 122 F N -0.199 119.753 119.950 0.004 0.000 2.520 122 F HA 0.733 5.260 4.527 -0.000 0.000 0.322 122 F C -0.310 175.510 175.800 0.033 0.000 1.103 122 F CA -1.656 56.434 58.000 0.151 0.000 0.926 122 F CB 1.586 40.699 39.000 0.190 0.000 1.154 122 F HN 0.175 nan 8.300 nan 0.000 0.453 123 Y N 3.318 123.408 120.300 -0.351 0.000 2.364 123 Y HA 0.341 4.890 4.550 -0.000 0.000 0.340 123 Y C -0.432 175.422 175.900 -0.076 0.000 0.975 123 Y CA -0.973 57.062 58.100 -0.108 0.000 1.089 123 Y CB 1.675 40.024 38.460 -0.185 0.000 1.192 123 Y HN 0.521 nan 8.280 nan 0.000 0.454 124 E N 3.587 123.941 120.200 0.257 0.000 2.092 124 E HA 0.414 4.764 4.350 -0.000 0.000 0.271 124 E C -1.672 175.010 176.600 0.137 0.000 0.919 124 E CA -0.810 55.711 56.400 0.201 0.000 0.760 124 E CB 0.632 30.488 29.700 0.261 0.000 1.106 124 E HN 0.521 nan 8.360 nan 0.000 0.408 125 L N 5.227 126.487 121.223 0.061 0.000 2.278 125 L HA 0.277 4.617 4.340 -0.000 0.000 0.287 125 L C -0.534 176.280 176.870 -0.093 0.000 1.072 125 L CA -0.171 54.653 54.840 -0.027 0.000 0.819 125 L CB 0.861 42.870 42.059 -0.083 0.000 1.176 125 L HN 0.560 nan 8.230 nan 0.000 0.435 126 L N 4.121 125.316 121.223 -0.046 0.000 2.313 126 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 126 L C -0.768 176.050 176.870 -0.088 0.000 1.013 126 L CA -0.007 54.796 54.840 -0.061 0.000 0.816 126 L CB 1.441 43.557 42.059 0.094 0.000 1.236 126 L HN 0.477 nan 8.230 nan 0.000 0.419 127 D N 4.062 124.343 120.400 -0.199 0.000 2.408 127 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 127 D C -1.116 175.259 176.300 0.124 0.000 1.075 127 D CA -0.223 53.760 54.000 -0.028 0.000 0.832 127 D CB 2.019 42.824 40.800 0.008 0.000 1.162 127 D HN 0.310 nan 8.370 nan 0.000 0.515 128 V N 4.879 124.875 119.914 0.138 0.000 2.498 128 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 128 V C 0.235 176.430 176.094 0.167 0.000 1.048 128 V CA -0.427 61.974 62.300 0.169 0.000 0.967 128 V CB 1.248 33.161 31.823 0.150 0.000 0.988 128 V HN 0.327 nan 8.190 nan 0.000 0.473 129 K N 3.574 124.083 120.400 0.183 0.000 2.367 129 K HA 0.417 4.737 4.320 -0.000 0.000 0.263 129 K C 0.111 176.818 176.600 0.178 0.000 1.000 129 K CA -0.356 56.019 56.287 0.147 0.000 0.891 129 K CB 1.468 34.034 32.500 0.110 0.000 1.117 129 K HN 0.854 nan 8.250 nan 0.000 0.443 130 T N 0.346 115.019 114.554 0.199 0.000 2.909 130 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 130 T C 0.010 174.890 174.700 0.300 0.000 1.002 130 T CA -0.865 61.424 62.100 0.317 0.000 1.074 130 T CB 1.749 70.839 68.868 0.371 0.000 0.984 130 T HN 0.541 nan 8.240 nan 0.000 0.495 131 R N 2.114 122.761 120.500 0.245 0.000 2.510 131 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 131 R C -1.338 174.540 176.300 -0.704 0.000 1.084 131 R CA -0.672 55.386 56.100 -0.070 0.000 0.934 131 R CB 1.185 31.490 30.300 0.008 0.000 1.201 131 R HN 0.721 nan 8.270 nan 0.000 0.431 132 N N 5.717 123.918 118.700 -0.832 0.000 2.402 132 N HA 0.009 4.749 4.740 -0.000 0.000 0.259 132 N C 0.664 175.807 175.510 -0.611 0.000 1.167 132 N CA -0.143 52.130 53.050 -1.296 0.000 0.949 132 N CB 0.635 38.580 38.487 -0.905 0.000 1.212 132 N HN 0.654 nan 8.380 nan 0.000 0.493 133 I N 2.120 122.366 120.570 -0.540 0.000 3.564 133 I HA -0.010 4.160 4.170 -0.000 0.000 0.294 133 I C 1.112 177.117 176.117 -0.186 0.000 1.289 133 I CA 0.641 61.780 61.300 -0.268 0.000 1.325 133 I CB -0.727 37.160 38.000 -0.188 0.000 1.039 133 I HN 0.386 nan 8.210 nan 0.000 0.474 134 S N 0.009 115.586 115.700 -0.205 0.000 2.501 134 S HA 0.097 4.567 4.470 -0.000 0.000 0.220 134 S C 0.914 175.461 174.600 -0.088 0.000 0.997 134 S CA 0.186 58.318 58.200 -0.114 0.000 0.919 134 S CB 0.338 63.488 63.200 -0.082 0.000 0.778 134 S HN 0.369 nan 8.310 nan 0.000 0.523 135 K N 1.668 122.005 120.400 -0.106 0.000 2.132 135 K HA 0.412 4.732 4.320 -0.000 0.000 0.241 135 K C -0.171 176.405 176.600 -0.040 0.000 1.000 135 K CA -0.457 55.798 56.287 -0.053 0.000 0.911 135 K CB 0.842 33.324 32.500 -0.031 0.000 1.093 135 K HN 0.002 nan 8.250 nan 0.000 0.460 136 S N 1.250 116.936 115.700 -0.023 0.000 2.563 136 S HA 0.019 4.489 4.470 -0.000 0.000 0.294 136 S C 0.126 174.729 174.600 0.005 0.000 1.279 136 S CA -0.640 57.541 58.200 -0.032 0.000 1.069 136 S CB 0.400 63.565 63.200 -0.058 0.000 0.828 136 S HN 0.644 nan 8.310 nan 0.000 0.497 137 A N 3.705 126.522 122.820 -0.005 0.000 2.566 137 A HA 0.310 4.630 4.320 -0.000 0.000 0.245 137 A C -0.301 177.427 177.584 0.239 0.000 1.056 137 A CA 0.183 52.265 52.037 0.076 0.000 0.757 137 A CB -0.453 18.504 19.000 -0.073 0.000 0.979 137 A HN 0.843 nan 8.150 nan 0.000 0.508 138 F N 2.974 123.053 119.950 0.215 0.000 2.716 138 F HA 0.489 5.016 4.527 -0.000 0.000 0.354 138 F C 0.605 176.400 175.800 -0.009 0.000 1.168 138 F CA -1.015 57.047 58.000 0.104 0.000 1.045 138 F CB 0.987 40.017 39.000 0.049 0.000 1.311 138 F HN 0.799 nan 8.300 nan 0.000 0.477 139 A N 7.763 130.651 122.820 0.113 0.000 2.545 139 A HA 0.286 4.606 4.320 -0.000 0.000 0.253 139 A C -2.388 175.049 177.584 -0.246 0.000 1.074 139 A CA -0.859 50.910 52.037 -0.447 0.000 0.760 139 A CB -0.571 18.253 19.000 -0.292 0.000 1.005 139 A HN 0.445 nan 8.150 nan 0.000 0.506 140 P HA 0.095 nan 4.420 nan 0.000 0.276 140 P C -0.571 176.558 177.300 -0.285 0.000 1.244 140 P CA -0.671 62.272 63.100 -0.262 0.000 0.801 140 P CB 0.534 32.117 31.700 -0.195 0.000 1.006 141 N N 1.168 119.728 118.700 -0.234 0.000 2.357 141 N HA -0.038 4.702 4.740 -0.000 0.000 0.257 141 N C 0.923 176.261 175.510 -0.287 0.000 1.250 141 N CA -0.413 52.504 53.050 -0.222 0.000 0.862 141 N CB 0.392 38.787 38.487 -0.153 0.000 1.066 141 N HN 0.336 nan 8.380 nan 0.000 0.468 142 I N 1.918 122.258 120.570 -0.383 0.000 2.900 142 I HA 0.305 4.475 4.170 -0.000 0.000 0.251 142 I C 0.775 176.749 176.117 -0.239 0.000 1.102 142 I CA 0.794 61.778 61.300 -0.526 0.000 1.457 142 I CB -0.196 37.190 38.000 -1.022 0.000 1.285 142 I HN 0.546 nan 8.210 nan 0.000 0.459 143 I N -1.031 119.434 120.570 -0.175 0.000 2.947 143 I HA 0.114 4.283 4.170 -0.000 0.000 0.301 143 I C -0.376 175.708 176.117 -0.055 0.000 1.453 143 I CA -0.444 60.819 61.300 -0.062 0.000 0.984 143 I CB 2.154 40.160 38.000 0.009 0.000 1.333 143 I HN -0.059 nan 8.210 nan 0.000 0.475 144 S N 4.135 119.821 115.700 -0.024 0.000 2.525 144 S HA 0.254 4.724 4.470 -0.000 0.000 0.285 144 S C 1.181 175.803 174.600 0.037 0.000 1.283 144 S CA 0.476 58.682 58.200 0.011 0.000 1.072 144 S CB 1.261 64.496 63.200 0.058 0.000 0.867 144 S HN 0.769 nan 8.310 nan 0.000 0.492 145 A N 5.261 128.113 122.820 0.053 0.000 1.972 145 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 145 A C 1.764 179.390 177.584 0.071 0.000 1.169 145 A CA 1.560 53.703 52.037 0.178 0.000 0.635 145 A CB -0.889 18.232 19.000 0.202 0.000 0.810 145 A HN 1.047 nan 8.150 nan 0.000 0.446 146 Y N 0.407 120.704 120.300 -0.005 0.000 2.243 146 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 146 Y C 2.266 178.138 175.900 -0.046 0.000 1.124 146 Y CA 1.884 59.941 58.100 -0.072 0.000 1.159 146 Y CB -0.376 38.189 38.460 0.175 0.000 1.008 146 Y HN 0.310 nan 8.280 nan 0.000 0.527 147 K N -0.178 120.185 120.400 -0.062 0.000 2.032 147 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 147 K C 2.086 178.679 176.600 -0.011 0.000 1.048 147 K CA 1.768 58.035 56.287 -0.033 0.000 0.927 147 K CB -0.553 31.948 32.500 0.001 0.000 0.712 147 K HN 0.361 nan 8.250 nan 0.000 0.441 148 L N 1.054 122.255 121.223 -0.037 0.000 2.079 148 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 148 L C 2.209 179.057 176.870 -0.037 0.000 1.081 148 L CA 2.071 56.876 54.840 -0.059 0.000 0.752 148 L CB -0.826 41.104 42.059 -0.215 0.000 0.896 148 L HN 0.278 nan 8.230 nan 0.000 0.433 149 A N -1.167 121.598 122.820 -0.091 0.000 1.858 149 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 149 A C 2.178 179.676 177.584 -0.144 0.000 1.190 149 A CA 1.865 53.822 52.037 -0.135 0.000 0.617 149 A CB -0.645 17.884 19.000 -0.786 0.000 0.827 149 A HN 0.620 nan 8.150 nan 0.000 0.443 150 Q N -0.917 118.699 119.800 -0.306 0.000 2.135 150 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 150 Q C 2.170 177.957 176.000 -0.356 0.000 0.981 150 Q CA 1.936 57.488 55.803 -0.418 0.000 0.856 150 Q CB -0.411 27.901 28.738 -0.710 0.000 0.902 150 Q HN 0.704 nan 8.270 nan 0.000 0.425 151 T N 0.031 114.501 114.554 -0.140 0.000 2.737 151 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 151 T C 2.049 176.795 174.700 0.077 0.000 1.038 151 T CA 1.206 63.318 62.100 0.020 0.000 1.144 151 T CB -0.399 68.590 68.868 0.202 0.000 0.866 151 T HN 0.392 nan 8.240 nan 0.000 0.434 152 C N 1.764 121.140 119.300 0.128 0.000 2.432 152 C HA 0.044 4.503 4.460 -0.000 0.000 0.277 152 C C 3.230 178.291 174.990 0.118 0.000 1.249 152 C CA 0.353 59.483 59.018 0.188 0.000 1.725 152 C CB -1.482 26.438 27.740 0.299 0.000 2.028 152 C HN 0.658 nan 8.230 nan 0.000 0.477 153 A N 0.640 123.487 122.820 0.046 0.000 1.892 153 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 153 A C 2.132 179.692 177.584 -0.039 0.000 1.188 153 A CA 2.099 54.138 52.037 0.003 0.000 0.631 153 A CB -0.522 18.446 19.000 -0.054 0.000 0.822 153 A HN 0.709 nan 8.150 nan 0.000 0.447 154 K N -1.138 119.199 120.400 -0.105 0.000 2.097 154 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 154 K C 2.115 178.660 176.600 -0.092 0.000 1.050 154 K CA 1.526 57.735 56.287 -0.131 0.000 0.938 154 K CB -0.254 32.115 32.500 -0.218 0.000 0.718 154 K HN 0.523 nan 8.250 nan 0.000 0.442 155 M N 0.336 119.916 119.600 -0.034 0.000 2.108 155 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 155 M C 2.082 178.199 176.300 -0.305 0.000 1.066 155 M CA 1.679 56.910 55.300 -0.115 0.000 1.107 155 M CB -0.360 32.270 32.600 0.051 0.000 1.356 155 M HN 0.121 nan 8.290 nan 0.000 0.406 156 I N -0.038 120.533 120.570 0.002 0.000 2.163 156 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 156 I C 1.882 177.990 176.117 -0.016 0.000 1.081 156 I CA 1.140 62.518 61.300 0.130 0.000 1.353 156 I CB -0.624 37.511 38.000 0.226 0.000 1.054 156 I HN 0.227 nan 8.210 nan 0.000 0.407 157 D N 0.918 121.297 120.400 -0.035 0.000 2.149 157 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 157 D C 1.455 177.706 176.300 -0.081 0.000 0.990 157 D CA 1.230 55.204 54.000 -0.043 0.000 0.839 157 D CB -0.336 40.435 40.800 -0.049 0.000 0.948 157 D HN 0.384 nan 8.370 nan 0.000 0.460 158 N N -0.231 118.382 118.700 -0.144 0.000 2.203 158 N HA 0.014 4.753 4.740 -0.000 0.000 0.207 158 N C 0.505 175.870 175.510 -0.242 0.000 1.130 158 N CA 0.559 53.519 53.050 -0.150 0.000 0.861 158 N CB 0.863 39.275 38.487 -0.125 0.000 1.005 158 N HN 0.160 nan 8.380 nan 0.000 0.507 159 K N 1.394 121.550 120.400 -0.406 0.000 3.012 159 K HA -0.232 4.088 4.320 -0.000 0.000 0.259 159 K C -0.072 176.091 176.600 -0.729 0.000 0.989 159 K CA 1.462 57.346 56.287 -0.673 0.000 0.728 159 K CB -2.910 29.472 32.500 -0.197 0.000 1.260 159 K HN 0.567 nan 8.250 nan 0.000 0.480 160 E N -0.437 119.329 120.200 -0.723 0.000 2.026 160 E HA 0.448 4.798 4.350 -0.000 0.000 0.253 160 E C -0.119 176.260 176.600 -0.369 0.000 1.056 160 E CA -0.576 55.606 56.400 -0.363 0.000 0.927 160 E CB -0.066 29.550 29.700 -0.140 0.000 1.172 160 E HN 0.517 nan 8.360 nan 0.000 0.445 161 F N 0.031 119.960 119.950 -0.036 0.000 2.704 161 F HA 0.142 4.668 4.527 -0.000 0.000 0.304 161 F C 1.619 177.361 175.800 -0.097 0.000 1.094 161 F CA -0.056 57.878 58.000 -0.110 0.000 1.275 161 F CB 0.707 39.668 39.000 -0.065 0.000 1.073 161 F HN 0.332 nan 8.300 nan 0.000 0.586 162 D N 0.296 120.784 120.400 0.146 0.000 2.957 162 D HA 0.492 5.132 4.640 -0.000 0.000 0.352 162 D C 0.923 177.411 176.300 0.314 0.000 1.352 162 D CA 0.169 54.304 54.000 0.225 0.000 0.831 162 D CB -0.185 40.735 40.800 0.199 0.000 1.147 162 D HN 0.159 nan 8.370 nan 0.000 0.467 163 L N -1.086 120.196 121.223 0.098 0.000 2.600 163 L HA 0.589 4.929 4.340 -0.000 0.000 0.213 163 L C -0.132 176.453 176.870 -0.475 0.000 1.045 163 L CA 0.612 55.461 54.840 0.015 0.000 0.863 163 L CB 0.534 42.687 42.059 0.156 0.000 1.189 163 L HN 0.430 nan 8.230 nan 0.000 0.484 164 F N -2.077 117.527 119.950 -0.576 0.000 2.645 164 F HA 0.731 5.258 4.527 -0.000 0.000 0.310 164 F C -1.426 174.271 175.800 -0.172 0.000 1.102 164 F CA -1.154 56.486 58.000 -0.600 0.000 0.952 164 F CB 0.711 39.551 39.000 -0.265 0.000 1.326 164 F HN -0.269 nan 8.300 nan 0.000 0.456 165 D N 1.893 122.311 120.400 0.030 0.000 2.350 165 D HA 0.590 5.230 4.640 -0.000 0.000 0.238 165 D C -0.757 175.611 176.300 0.113 0.000 0.989 165 D CA -0.203 53.899 54.000 0.170 0.000 0.921 165 D CB 2.899 43.802 40.800 0.171 0.000 1.297 165 D HN 0.608 nan 8.370 nan 0.000 0.490 166 I N 1.638 122.080 120.570 -0.214 0.000 2.382 166 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 166 I C -0.300 175.523 176.117 -0.491 0.000 1.007 166 I CA -0.451 60.643 61.300 -0.343 0.000 1.142 166 I CB 0.907 38.668 38.000 -0.399 0.000 1.289 166 I HN 0.042 nan 8.210 nan 0.000 0.453 167 N N 4.761 123.154 118.700 -0.512 0.000 2.265 167 N HA 0.622 5.362 4.740 -0.000 0.000 0.300 167 N C -1.659 173.406 175.510 -0.742 0.000 1.148 167 N CA -0.759 51.994 53.050 -0.494 0.000 0.772 167 N CB 2.213 40.592 38.487 -0.181 0.000 1.434 167 N HN 0.308 nan 8.380 nan 0.000 0.481 168 Y N 0.652 120.800 120.300 -0.254 0.000 2.462 168 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 168 Y C -0.852 175.029 175.900 -0.031 0.000 0.976 168 Y CA -0.951 57.100 58.100 -0.082 0.000 1.044 168 Y CB 1.616 40.081 38.460 0.008 0.000 1.230 168 Y HN 0.287 nan 8.280 nan 0.000 0.455 169 L N 3.218 124.605 121.223 0.273 0.000 2.372 169 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 169 L C -0.649 176.384 176.870 0.272 0.000 0.989 169 L CA -0.476 54.563 54.840 0.333 0.000 0.841 169 L CB 1.391 43.679 42.059 0.383 0.000 1.225 169 L HN 0.701 nan 8.230 nan 0.000 0.414 170 E N 3.775 124.129 120.200 0.257 0.000 2.259 170 E HA 0.481 4.830 4.350 -0.000 0.000 0.281 170 E C -1.491 175.239 176.600 0.216 0.000 1.027 170 E CA -0.571 55.961 56.400 0.221 0.000 0.838 170 E CB 1.304 31.125 29.700 0.202 0.000 1.066 170 E HN 0.542 nan 8.360 nan 0.000 0.401 171 V N 5.642 125.683 119.914 0.211 0.000 2.349 171 V HA 0.182 4.301 4.120 -0.000 0.000 0.284 171 V C -0.668 175.577 176.094 0.252 0.000 1.014 171 V CA -0.935 61.495 62.300 0.216 0.000 0.826 171 V CB 1.497 33.448 31.823 0.213 0.000 1.009 171 V HN 0.701 nan 8.190 nan 0.000 0.431 172 D N 5.468 125.978 120.400 0.182 0.000 2.255 172 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 172 D C -0.388 176.029 176.300 0.194 0.000 1.078 172 D CA 0.023 54.083 54.000 0.100 0.000 0.896 172 D CB 1.768 42.588 40.800 0.033 0.000 1.194 172 D HN 0.651 nan 8.370 nan 0.000 0.429 173 W N 0.606 121.932 121.300 0.044 0.000 3.118 173 W HA 0.497 5.157 4.660 -0.000 0.000 0.328 173 W C -0.955 175.584 176.519 0.033 0.000 1.239 173 W CA -0.973 56.394 57.345 0.035 0.000 1.176 173 W CB 0.846 30.327 29.460 0.036 0.000 1.433 173 W HN 0.363 nan 8.180 nan 0.000 0.562 174 E N 0.101 120.502 120.200 0.335 0.000 2.343 174 E HA 0.660 5.009 4.350 -0.000 0.000 0.270 174 E C -0.887 175.931 176.600 0.363 0.000 0.895 174 E CA -1.063 55.466 56.400 0.216 0.000 0.767 174 E CB 1.899 31.644 29.700 0.075 0.000 1.248 174 E HN 0.636 nan 8.360 nan 0.000 0.440 175 L N 0.789 122.199 121.223 0.311 0.000 2.410 175 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 175 L C 0.286 177.238 176.870 0.137 0.000 1.152 175 L CA 0.367 55.349 54.840 0.237 0.000 0.855 175 L CB -0.643 41.540 42.059 0.207 0.000 1.129 175 L HN 0.873 nan 8.230 nan 0.000 0.463 176 N N 1.986 120.749 118.700 0.105 0.000 2.581 176 N HA 0.758 5.498 4.740 -0.000 0.000 0.279 176 N C 0.866 176.407 175.510 0.051 0.000 1.124 176 N CA 0.316 53.408 53.050 0.070 0.000 0.833 176 N CB 1.149 39.675 38.487 0.065 0.000 1.338 176 N HN 2.674 nan 8.380 nan 0.000 0.533 177 G N 0.018 108.844 108.800 0.044 0.000 2.543 177 G HA2 0.018 3.978 3.960 -0.000 0.000 0.286 177 G HA3 0.018 3.978 3.960 -0.000 0.000 0.286 177 G C 0.866 175.785 174.900 0.031 0.000 1.153 177 G CA 1.371 46.491 45.100 0.033 0.000 0.968 177 G HN 1.869 nan 8.290 nan 0.000 0.544 178 E N 0.999 121.212 120.200 0.022 0.000 2.419 178 E HA 0.520 4.870 4.350 -0.000 0.000 0.190 178 E C 0.753 177.356 176.600 0.006 0.000 1.040 178 E CA 1.868 58.276 56.400 0.014 0.000 0.900 178 E CB -0.673 29.032 29.700 0.009 0.000 1.054 178 E HN 1.911 nan 8.360 nan 0.000 0.462 179 D N -0.061 120.347 120.400 0.013 0.000 2.596 179 D HA 0.640 5.280 4.640 -0.000 0.000 0.234 179 D C -0.675 175.633 176.300 0.013 0.000 1.181 179 D CA -0.656 53.343 54.000 -0.002 0.000 0.856 179 D CB 1.161 41.961 40.800 -0.001 0.000 1.498 179 D HN 0.104 nan 8.370 nan 0.000 0.446 180 L N 0.691 121.892 121.223 -0.037 0.000 2.307 180 L HA 0.674 5.014 4.340 -0.000 0.000 0.282 180 L C 0.086 176.979 176.870 0.038 0.000 1.051 180 L CA -1.361 53.472 54.840 -0.011 0.000 0.804 180 L CB 0.695 42.556 42.059 -0.330 0.000 1.197 180 L HN 0.501 nan 8.230 nan 0.000 0.431 181 V N 1.699 121.701 119.914 0.147 0.000 2.487 181 V HA 0.276 4.395 4.120 -0.000 0.000 0.298 181 V C 0.118 176.323 176.094 0.184 0.000 1.028 181 V CA -0.851 61.522 62.300 0.121 0.000 0.860 181 V CB 2.100 33.980 31.823 0.095 0.000 0.991 181 V HN 0.972 nan 8.190 nan 0.000 0.427 182 C N 6.123 125.508 119.300 0.142 0.000 2.629 182 C HA 0.420 4.880 4.460 -0.000 0.000 0.410 182 C C 1.614 176.671 174.990 0.113 0.000 1.339 182 C CA 0.514 59.629 59.018 0.162 0.000 1.810 182 C CB -0.340 27.466 27.740 0.109 0.000 2.549 182 C HN 0.930 nan 8.230 nan 0.000 0.589 183 V N 3.691 123.673 119.914 0.115 0.000 3.635 183 V HA 0.394 4.514 4.120 -0.000 0.000 0.266 183 V C 0.543 176.671 176.094 0.057 0.000 1.316 183 V CA 0.924 63.267 62.300 0.071 0.000 1.060 183 V CB -0.877 30.981 31.823 0.060 0.000 0.820 183 V HN 1.047 nan 8.190 nan 0.000 0.447 184 S N 0.014 115.758 115.700 0.073 0.000 2.615 184 S HA 0.710 5.180 4.470 -0.000 0.000 0.268 184 S C -0.439 174.224 174.600 0.105 0.000 1.146 184 S CA 0.059 58.303 58.200 0.074 0.000 0.818 184 S CB 1.673 64.913 63.200 0.067 0.000 1.111 184 S HN 1.198 nan 8.310 nan 0.000 0.465 185 T N -1.808 112.828 114.554 0.137 0.000 2.841 185 T HA 0.894 5.243 4.350 -0.000 0.000 0.296 185 T C -0.801 174.070 174.700 0.286 0.000 1.166 185 T CA -0.622 61.600 62.100 0.203 0.000 1.007 185 T CB 1.608 70.593 68.868 0.195 0.000 1.253 185 T HN 0.921 nan 8.240 nan 0.000 0.511 186 S N 0.035 115.919 115.700 0.306 0.000 2.579 186 S HA 0.806 5.276 4.470 -0.000 0.000 0.272 186 S C -1.994 172.775 174.600 0.281 0.000 1.141 186 S CA -0.795 57.555 58.200 0.250 0.000 0.843 186 S CB 1.643 64.935 63.200 0.153 0.000 1.122 186 S HN 0.834 nan 8.310 nan 0.000 0.468 187 F N 1.294 121.200 119.950 -0.074 0.000 2.569 187 F HA 0.819 5.345 4.527 -0.000 0.000 0.312 187 F C -0.906 174.853 175.800 -0.070 0.000 1.109 187 F CA -0.162 57.800 58.000 -0.063 0.000 0.919 187 F CB 1.288 40.167 39.000 -0.202 0.000 1.211 187 F HN 0.812 nan 8.300 nan 0.000 0.446 188 A N 4.093 126.399 122.820 -0.856 0.000 2.604 188 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 188 A C -1.811 175.386 177.584 -0.644 0.000 1.067 188 A CA -0.835 50.862 52.037 -0.566 0.000 0.683 188 A CB 1.556 20.405 19.000 -0.251 0.000 1.281 188 A HN 0.733 nan 8.150 nan 0.000 0.407 189 E N 1.030 121.006 120.200 -0.374 0.000 2.133 189 E HA 0.313 4.663 4.350 -0.000 0.000 0.274 189 E C 0.566 177.040 176.600 -0.211 0.000 0.930 189 E CA -0.770 55.466 56.400 -0.273 0.000 0.770 189 E CB 1.852 31.470 29.700 -0.137 0.000 1.104 189 E HN 0.589 nan 8.360 nan 0.000 0.403 190 L N 3.499 124.569 121.223 -0.256 0.000 2.013 190 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 190 L C 1.247 177.846 176.870 -0.453 0.000 1.073 190 L CA 1.936 56.589 54.840 -0.313 0.000 0.753 190 L CB -0.324 41.443 42.059 -0.488 0.000 0.890 190 L HN 0.653 nan 8.230 nan 0.000 0.432 191 F N -0.888 118.758 119.950 -0.507 0.000 2.802 191 F HA -0.012 4.514 4.527 -0.000 0.000 0.300 191 F C 1.879 177.444 175.800 -0.391 0.000 1.168 191 F CA 0.093 57.520 58.000 -0.954 0.000 1.433 191 F CB -0.159 38.296 39.000 -0.908 0.000 1.115 191 F HN 0.076 nan 8.300 nan 0.000 0.582 192 K N -0.017 120.400 120.400 0.029 0.000 2.353 192 K HA 0.069 4.389 4.320 -0.000 0.000 0.195 192 K C 0.885 177.634 176.600 0.248 0.000 1.031 192 K CA 0.033 56.430 56.287 0.183 0.000 1.079 192 K CB 0.353 32.911 32.500 0.098 0.000 0.857 192 K HN 0.098 nan 8.250 nan 0.000 0.535 193 S N 1.189 117.028 115.700 0.231 0.000 2.584 193 S HA 0.115 4.585 4.470 -0.000 0.000 0.273 193 S C -0.026 174.746 174.600 0.287 0.000 1.311 193 S CA -0.862 57.452 58.200 0.190 0.000 1.034 193 S CB 1.442 64.680 63.200 0.063 0.000 0.939 193 S HN 0.076 nan 8.310 nan 0.000 0.513 194 E N 2.563 122.867 120.200 0.173 0.000 2.328 194 E HA 0.235 4.585 4.350 -0.000 0.000 0.265 194 E C -1.972 174.572 176.600 -0.093 0.000 1.057 194 E CA -2.008 54.456 56.400 0.107 0.000 0.916 194 E CB 0.596 30.349 29.700 0.089 0.000 0.993 194 E HN 0.364 nan 8.360 nan 0.000 0.446 195 P HA -0.181 nan 4.420 nan 0.000 0.216 195 P C 0.927 177.898 177.300 -0.549 0.000 1.150 195 P CA 1.681 64.485 63.100 -0.494 0.000 0.837 195 P CB 0.085 31.288 31.700 -0.829 0.000 0.786 196 S N -1.210 114.203 115.700 -0.479 0.000 2.515 196 S HA -0.064 4.405 4.470 -0.000 0.000 0.231 196 S C 1.659 175.998 174.600 -0.434 0.000 0.987 196 S CA 0.800 58.623 58.200 -0.628 0.000 0.936 196 S CB -0.790 62.301 63.200 -0.181 0.000 0.766 196 S HN 0.040 nan 8.310 nan 0.000 0.528 197 E N 0.225 120.289 120.200 -0.228 0.000 2.489 197 E HA 0.301 4.651 4.350 -0.000 0.000 0.193 197 E C -0.539 176.078 176.600 0.028 0.000 1.057 197 E CA -0.114 56.254 56.400 -0.054 0.000 0.866 197 E CB -0.057 29.632 29.700 -0.019 0.000 0.916 197 E HN 0.319 nan 8.360 nan 0.000 0.500 198 L N 1.426 122.636 121.223 -0.021 0.000 2.361 198 L HA 0.095 4.435 4.340 -0.000 0.000 0.278 198 L C -0.549 176.553 176.870 0.387 0.000 1.113 198 L CA -0.215 54.755 54.840 0.216 0.000 0.849 198 L CB -0.213 42.008 42.059 0.270 0.000 1.155 198 L HN 0.095 nan 8.230 nan 0.000 0.452 199 Y N 5.243 125.678 120.300 0.224 0.000 2.436 199 Y HA 0.392 4.941 4.550 -0.000 0.000 0.343 199 Y C 0.042 176.011 175.900 0.115 0.000 1.008 199 Y CA -0.478 57.727 58.100 0.175 0.000 1.241 199 Y CB 0.361 38.900 38.460 0.131 0.000 1.153 199 Y HN 0.444 nan 8.280 nan 0.000 0.521 200 I N 6.898 127.219 120.570 -0.415 0.000 2.312 200 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 200 I C -0.237 175.349 176.117 -0.884 0.000 1.008 200 I CA -0.610 60.351 61.300 -0.564 0.000 1.226 200 I CB 0.772 38.440 38.000 -0.554 0.000 1.371 200 I HN 0.576 nan 8.210 nan 0.000 0.468 201 N N 6.298 124.591 118.700 -0.678 0.000 2.558 201 N HA 0.117 4.857 4.740 -0.000 0.000 0.233 201 N C 0.345 175.709 175.510 -0.243 0.000 1.038 201 N CA -0.294 52.512 53.050 -0.407 0.000 0.934 201 N CB 0.569 38.988 38.487 -0.113 0.000 1.175 201 N HN 0.496 nan 8.380 nan 0.000 0.512 202 W N 2.935 124.188 121.300 -0.079 0.000 2.358 202 W HA -0.052 4.608 4.660 -0.000 0.000 0.303 202 W C 2.213 178.741 176.519 0.016 0.000 1.208 202 W CA 1.331 58.662 57.345 -0.024 0.000 1.274 202 W CB -0.281 29.162 29.460 -0.028 0.000 1.138 202 W HN 0.686 nan 8.180 nan 0.000 0.515 203 A N 0.450 123.422 122.820 0.253 0.000 1.933 203 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 203 A C 1.701 179.343 177.584 0.096 0.000 1.175 203 A CA 1.503 53.645 52.037 0.175 0.000 0.628 203 A CB -1.192 17.926 19.000 0.196 0.000 0.814 203 A HN 0.118 nan 8.150 nan 0.000 0.444 204 A N -0.974 121.884 122.820 0.063 0.000 3.077 204 A HA 0.522 4.842 4.320 -0.000 0.000 0.255 204 A C 1.128 178.702 177.584 -0.016 0.000 1.728 204 A CA 0.655 52.699 52.037 0.011 0.000 1.383 204 A CB -1.759 17.235 19.000 -0.009 0.000 1.097 204 A HN 2.083 nan 8.150 nan 0.000 0.634 205 A N 0.923 123.749 122.820 0.012 0.000 2.783 205 A HA -0.225 4.095 4.320 -0.000 0.000 0.292 205 A C 1.071 178.652 177.584 -0.005 0.000 1.495 205 A CA 1.123 53.168 52.037 0.013 0.000 0.787 205 A CB -2.542 16.456 19.000 -0.004 0.000 1.017 205 A HN 1.823 nan 8.150 nan 0.000 0.516 206 M N -2.757 116.823 119.600 -0.034 0.000 2.576 206 M HA -0.215 4.264 4.480 -0.000 0.000 0.200 206 M C 0.006 176.161 176.300 -0.243 0.000 0.487 206 M CA 1.498 56.675 55.300 -0.205 0.000 0.553 206 M CB -1.755 30.822 32.600 -0.038 0.000 2.042 206 M HN 0.711 nan 8.290 nan 0.000 0.758 207 Q N 0.664 120.347 119.800 -0.194 0.000 2.235 207 Q HA 0.564 4.904 4.340 -0.000 0.000 0.250 207 Q C 0.123 176.007 176.000 -0.193 0.000 0.909 207 Q CA -0.461 55.247 55.803 -0.158 0.000 0.910 207 Q CB 1.709 30.371 28.738 -0.127 0.000 1.223 207 Q HN 0.454 nan 8.270 nan 0.000 0.432 208 I N 2.182 122.668 120.570 -0.139 0.000 2.692 208 I HA -0.087 4.082 4.170 -0.000 0.000 0.284 208 I C 0.414 176.424 176.117 -0.179 0.000 1.159 208 I CA 0.773 62.019 61.300 -0.090 0.000 1.423 208 I CB 0.362 38.363 38.000 0.002 0.000 1.380 208 I HN 0.300 nan 8.210 nan 0.000 0.580 209 Q N 6.615 126.380 119.800 -0.058 0.000 2.323 209 Q HA 0.633 4.973 4.340 -0.000 0.000 0.271 209 Q C -1.394 174.590 176.000 -0.026 0.000 1.048 209 Q CA -0.631 55.094 55.803 -0.129 0.000 0.792 209 Q CB 2.573 31.353 28.738 0.070 0.000 1.280 209 Q HN 0.524 nan 8.270 nan 0.000 0.441 210 F N -2.395 117.482 119.950 -0.122 0.000 2.741 210 F HA 0.450 4.977 4.527 -0.000 0.000 0.311 210 F C -1.210 174.441 175.800 -0.249 0.000 1.149 210 F CA -1.214 56.702 58.000 -0.139 0.000 0.930 210 F CB 0.981 39.944 39.000 -0.062 0.000 1.312 210 F HN 0.357 nan 8.300 nan 0.000 0.450 211 H N 1.156 120.406 119.070 0.301 0.000 2.548 211 H HA 0.359 4.915 4.556 -0.000 0.000 0.331 211 H C 0.936 176.456 175.328 0.321 0.000 1.093 211 H CA -0.319 55.861 56.048 0.220 0.000 1.367 211 H CB 2.510 32.343 29.762 0.118 0.000 1.455 211 H HN 0.646 nan 8.280 nan 0.000 0.519 212 V N 4.135 124.277 119.914 0.380 0.000 2.332 212 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 212 V C 2.524 178.690 176.094 0.120 0.000 1.055 212 V CA 2.454 64.914 62.300 0.267 0.000 1.038 212 V CB -0.480 31.476 31.823 0.222 0.000 0.651 212 V HN 0.746 nan 8.190 nan 0.000 0.450 213 R N 0.435 121.017 120.500 0.136 0.000 2.241 213 R HA -0.139 4.201 4.340 -0.000 0.000 0.224 213 R C 1.231 177.555 176.300 0.041 0.000 1.101 213 R CA 1.867 58.011 56.100 0.073 0.000 0.995 213 R CB -0.476 29.863 30.300 0.066 0.000 0.870 213 R HN 0.424 nan 8.270 nan 0.000 0.463 214 D N 0.485 120.925 120.400 0.067 0.000 2.367 214 D HA 0.074 4.714 4.640 -0.000 0.000 0.207 214 D C 0.378 176.641 176.300 -0.063 0.000 1.034 214 D CA 0.064 54.081 54.000 0.030 0.000 0.861 214 D CB 0.202 41.062 40.800 0.100 0.000 0.943 214 D HN 0.151 nan 8.370 nan 0.000 0.515 215 L N 3.294 124.413 121.223 -0.173 0.000 2.500 215 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 215 L C 0.573 177.322 176.870 -0.202 0.000 1.149 215 L CA -0.040 54.577 54.840 -0.371 0.000 0.897 215 L CB 0.356 42.013 42.059 -0.670 0.000 1.178 215 L HN 0.099 nan 8.230 nan 0.000 0.473 216 D N 5.572 125.886 120.400 -0.144 0.000 2.399 216 D HA -0.027 4.613 4.640 -0.000 0.000 0.241 216 D C -0.456 175.818 176.300 -0.042 0.000 1.133 216 D CA -0.226 53.737 54.000 -0.063 0.000 0.890 216 D CB 1.390 42.176 40.800 -0.022 0.000 1.201 216 D HN 0.463 nan 8.370 nan 0.000 0.432 217 Q N 1.671 121.469 119.800 -0.004 0.000 2.158 217 Q HA 0.231 4.571 4.340 -0.000 0.000 0.306 217 Q C 0.675 176.719 176.000 0.073 0.000 0.878 217 Q CA -0.307 55.514 55.803 0.029 0.000 1.136 217 Q CB 1.294 30.032 28.738 -0.000 0.000 1.253 217 Q HN 0.778 nan 8.270 nan 0.000 0.441 218 G N -0.050 108.805 108.800 0.092 0.000 3.393 218 G HA2 0.039 3.998 3.960 -0.000 0.000 0.255 218 G HA3 0.039 3.998 3.960 -0.000 0.000 0.255 218 G C 0.049 175.024 174.900 0.125 0.000 1.097 218 G CA -0.262 44.888 45.100 0.084 0.000 0.780 218 G HN 0.218 nan 8.290 nan 0.000 0.540 219 F N 1.862 121.856 119.950 0.073 0.000 2.578 219 F HA 0.335 4.861 4.527 -0.000 0.000 0.381 219 F C 1.183 177.032 175.800 0.082 0.000 1.069 219 F CA 0.791 58.855 58.000 0.106 0.000 1.231 219 F CB 0.585 39.727 39.000 0.237 0.000 1.086 219 F HN 0.090 nan 8.300 nan 0.000 0.564 220 N N 3.888 122.242 118.700 -0.578 0.000 2.368 220 N HA 0.257 4.997 4.740 -0.000 0.000 0.178 220 N C 1.053 176.292 175.510 -0.452 0.000 1.076 220 N CA 0.333 53.157 53.050 -0.376 0.000 0.889 220 N CB -0.541 37.793 38.487 -0.255 0.000 1.040 220 N HN 0.795 nan 8.380 nan 0.000 0.463 221 G N -0.043 108.186 108.800 -0.951 0.000 2.529 221 G HA2 0.367 4.327 3.960 -0.000 0.000 0.277 221 G HA3 0.367 4.327 3.960 -0.000 0.000 0.277 221 G C 0.730 175.652 174.900 0.037 0.000 1.383 221 G CA 0.703 45.548 45.100 -0.425 0.000 1.050 221 G HN 0.737 nan 8.290 nan 0.000 0.526 222 T N -3.000 111.622 114.554 0.114 0.000 2.788 222 T HA 0.299 4.649 4.350 -0.000 0.000 0.280 222 T C 1.478 176.279 174.700 0.169 0.000 0.984 222 T CA -0.322 61.836 62.100 0.096 0.000 0.972 222 T CB 1.409 70.255 68.868 -0.037 0.000 1.039 222 T HN 0.410 nan 8.240 nan 0.000 0.530 223 R N 0.396 120.888 120.500 -0.014 0.000 2.096 223 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 223 R C 2.310 178.487 176.300 -0.206 0.000 1.127 223 R CA 2.134 58.157 56.100 -0.130 0.000 0.968 223 R CB -1.004 29.177 30.300 -0.198 0.000 0.861 223 R HN 0.939 nan 8.270 nan 0.000 0.440 224 E N 0.225 120.103 120.200 -0.536 0.000 2.051 224 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 224 E C 1.597 178.081 176.600 -0.195 0.000 0.991 224 E CA 1.613 57.553 56.400 -0.765 0.000 0.799 224 E CB -0.055 28.962 29.700 -1.138 0.000 0.748 224 E HN 0.508 nan 8.360 nan 0.000 0.449 225 E N -0.167 120.011 120.200 -0.037 0.000 2.058 225 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 225 E C 1.595 178.327 176.600 0.220 0.000 0.997 225 E CA 1.435 57.922 56.400 0.144 0.000 0.801 225 E CB -0.336 29.510 29.700 0.243 0.000 0.746 225 E HN 0.435 nan 8.360 nan 0.000 0.450 226 W N 1.064 122.365 121.300 0.003 0.000 2.318 226 W HA -0.312 4.348 4.660 -0.000 0.000 0.313 226 W C 2.427 178.879 176.519 -0.111 0.000 1.221 226 W CA 2.383 59.510 57.345 -0.364 0.000 1.266 226 W CB -0.284 28.845 29.460 -0.552 0.000 1.150 226 W HN 0.082 nan 8.180 nan 0.000 0.496 227 A N -0.010 123.001 122.820 0.318 0.000 1.902 227 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 227 A C 1.890 179.588 177.584 0.189 0.000 1.181 227 A CA 2.014 54.253 52.037 0.336 0.000 0.623 227 A CB -0.699 18.469 19.000 0.280 0.000 0.818 227 A HN 0.380 nan 8.150 nan 0.000 0.443 228 K N -0.490 119.975 120.400 0.107 0.000 2.057 228 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 228 K C 2.428 179.049 176.600 0.035 0.000 1.050 228 K CA 1.319 57.651 56.287 0.076 0.000 0.935 228 K CB -0.207 32.327 32.500 0.055 0.000 0.715 228 K HN 0.445 nan 8.250 nan 0.000 0.439 229 S N 0.268 115.958 115.700 -0.017 0.000 2.383 229 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 229 S C 1.940 176.457 174.600 -0.138 0.000 1.026 229 S CA 0.857 59.010 58.200 -0.077 0.000 0.981 229 S CB -0.307 62.832 63.200 -0.101 0.000 0.818 229 S HN 0.392 nan 8.310 nan 0.000 0.472 230 Y N 1.361 121.452 120.300 -0.349 0.000 2.181 230 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 230 Y C 1.895 177.826 175.900 0.051 0.000 1.146 230 Y CA 1.429 59.365 58.100 -0.274 0.000 1.164 230 Y CB -0.496 37.715 38.460 -0.415 0.000 0.982 230 Y HN 0.247 nan 8.280 nan 0.000 0.515 231 L N 0.593 121.830 121.223 0.023 0.000 2.046 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 231 L C 2.709 179.596 176.870 0.028 0.000 1.077 231 L CA 2.017 56.887 54.840 0.050 0.000 0.747 231 L CB -1.665 40.471 42.059 0.129 0.000 0.896 231 L HN 0.151 nan 8.230 nan 0.000 0.432 232 K N -1.381 119.029 120.400 0.017 0.000 2.032 232 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 232 K C 2.306 178.911 176.600 0.008 0.000 1.048 232 K CA 1.712 58.011 56.287 0.019 0.000 0.927 232 K CB -0.617 31.896 32.500 0.022 0.000 0.712 232 K HN 0.670 nan 8.250 nan 0.000 0.441 233 H N -0.958 118.034 119.070 -0.130 0.000 2.290 233 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 233 H C 1.849 177.103 175.328 -0.123 0.000 1.087 233 H CA 2.594 58.557 56.048 -0.141 0.000 1.291 233 H CB -0.684 28.958 29.762 -0.199 0.000 1.369 233 H HN 0.425 nan 8.280 nan 0.000 0.492 234 F N 0.011 119.685 119.950 -0.460 0.000 2.095 234 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 234 F C 2.361 178.104 175.800 -0.095 0.000 1.104 234 F CA 1.701 59.495 58.000 -0.344 0.000 1.232 234 F CB -0.543 38.230 39.000 -0.378 0.000 0.987 234 F HN 0.085 nan 8.300 nan 0.000 0.475 235 V N -0.097 119.782 119.914 -0.059 0.000 2.295 235 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 235 V C 2.309 178.298 176.094 -0.175 0.000 1.049 235 V CA 2.427 64.663 62.300 -0.107 0.000 1.024 235 V CB -0.973 30.858 31.823 0.013 0.000 0.648 235 V HN 0.452 nan 8.190 nan 0.000 0.447 236 T N -0.766 113.704 114.554 -0.141 0.000 2.720 236 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 236 T C 1.937 176.528 174.700 -0.182 0.000 1.037 236 T CA 1.374 63.393 62.100 -0.134 0.000 1.144 236 T CB -0.248 68.570 68.868 -0.084 0.000 0.864 236 T HN 0.375 nan 8.240 nan 0.000 0.444 237 Q N 0.492 120.154 119.800 -0.231 0.000 2.172 237 Q HA 0.190 4.530 4.340 -0.000 0.000 0.200 237 Q C 2.681 178.547 176.000 -0.223 0.000 0.964 237 Q CA 1.160 56.881 55.803 -0.135 0.000 0.855 237 Q CB -0.708 27.986 28.738 -0.073 0.000 0.918 237 Q HN 0.578 nan 8.270 nan 0.000 0.444 238 A N 1.269 123.860 122.820 -0.381 0.000 1.902 238 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 238 A C 2.021 179.257 177.584 -0.580 0.000 1.181 238 A CA 1.602 53.166 52.037 -0.787 0.000 0.623 238 A CB -0.431 18.172 19.000 -0.662 0.000 0.818 238 A HN 0.389 nan 8.150 nan 0.000 0.443 239 E N -0.689 119.299 120.200 -0.354 0.000 2.051 239 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 239 E C 2.342 178.799 176.600 -0.239 0.000 0.991 239 E CA 1.240 57.490 56.400 -0.251 0.000 0.799 239 E CB -0.150 29.450 29.700 -0.166 0.000 0.748 239 E HN 0.505 nan 8.360 nan 0.000 0.449 240 Q N 0.399 120.065 119.800 -0.223 0.000 2.096 240 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 240 Q C 2.184 178.042 176.000 -0.238 0.000 0.982 240 Q CA 1.300 56.997 55.803 -0.177 0.000 0.850 240 Q CB -0.362 28.307 28.738 -0.114 0.000 0.901 240 Q HN 0.051 nan 8.270 nan 0.000 0.422 241 R N 0.937 121.188 120.500 -0.415 0.000 2.073 241 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 241 R C 2.056 178.151 176.300 -0.342 0.000 1.134 241 R CA 1.723 57.525 56.100 -0.497 0.000 0.952 241 R CB -0.871 28.745 30.300 -1.140 0.000 0.850 241 R HN 0.212 nan 8.270 nan 0.000 0.433 242 A N 0.719 123.327 122.820 -0.353 0.000 1.873 242 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 242 A C 2.351 179.849 177.584 -0.143 0.000 1.193 242 A CA 2.017 53.922 52.037 -0.221 0.000 0.629 242 A CB -0.819 18.055 19.000 -0.211 0.000 0.826 242 A HN 0.401 nan 8.150 nan 0.000 0.447 243 I N 0.591 121.075 120.570 -0.144 0.000 2.163 243 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 243 I C 2.838 178.894 176.117 -0.102 0.000 1.085 243 I CA 1.821 63.058 61.300 -0.105 0.000 1.347 243 I CB -0.282 37.658 38.000 -0.099 0.000 1.044 243 I HN 0.538 nan 8.210 nan 0.000 0.408 244 S N 0.379 116.004 115.700 -0.124 0.000 2.481 244 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 244 S C 1.974 176.463 174.600 -0.185 0.000 0.996 244 S CA 0.619 58.736 58.200 -0.138 0.000 0.942 244 S CB -0.357 62.766 63.200 -0.129 0.000 0.768 244 S HN 0.366 nan 8.310 nan 0.000 0.520 245 M N 0.677 120.209 119.600 -0.112 0.000 2.175 245 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 245 M C 1.712 178.008 176.300 -0.007 0.000 1.063 245 M CA 1.196 56.492 55.300 -0.007 0.000 1.119 245 M CB -0.454 32.238 32.600 0.154 0.000 1.377 245 M HN 0.328 nan 8.290 nan 0.000 0.415 246 I N 0.388 120.945 120.570 -0.022 0.000 2.179 246 I HA -0.285 3.884 4.170 -0.000 0.000 0.242 246 I C 1.920 178.015 176.117 -0.036 0.000 1.088 246 I CA 1.671 62.970 61.300 -0.002 0.000 1.357 246 I CB -1.507 36.484 38.000 -0.016 0.000 1.051 246 I HN 0.316 nan 8.210 nan 0.000 0.409 247 D N 0.507 120.851 120.400 -0.093 0.000 2.178 247 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 247 D C 2.176 178.376 176.300 -0.167 0.000 0.974 247 D CA 1.126 55.059 54.000 -0.112 0.000 0.841 247 D CB 0.247 40.981 40.800 -0.109 0.000 0.953 247 D HN 0.354 nan 8.370 nan 0.000 0.478 248 K N -0.810 119.403 120.400 -0.312 0.000 2.276 248 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 248 K C 1.059 177.504 176.600 -0.258 0.000 1.052 248 K CA 0.302 56.321 56.287 -0.446 0.000 0.984 248 K CB 0.376 32.389 32.500 -0.812 0.000 0.836 248 K HN -0.055 nan 8.250 nan 0.000 0.490 249 F N -1.028 119.015 119.950 0.155 0.000 2.724 249 F HA 0.181 4.708 4.527 -0.000 0.000 0.306 249 F C 1.375 177.360 175.800 0.308 0.000 1.100 249 F CA -0.205 57.953 58.000 0.265 0.000 1.255 249 F CB 0.536 39.613 39.000 0.129 0.000 1.072 249 F HN -0.212 nan 8.300 nan 0.000 0.589 250 V N -0.509 119.593 119.914 0.314 0.000 2.840 250 V HA -0.008 4.112 4.120 -0.000 0.000 0.234 250 V C 2.303 178.506 176.094 0.182 0.000 1.159 250 V CA 0.723 63.170 62.300 0.246 0.000 1.194 250 V CB -0.142 31.765 31.823 0.140 0.000 0.971 250 V HN 0.071 nan 8.190 nan 0.000 0.494 251 K N 1.029 121.471 120.400 0.070 0.000 2.044 251 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 251 K C -0.565 176.006 176.600 -0.048 0.000 1.049 251 K CA 2.309 58.598 56.287 0.003 0.000 0.927 251 K CB -1.050 31.427 32.500 -0.039 0.000 0.713 251 K HN 0.374 nan 8.250 nan 0.000 0.443 252 P HA -0.057 nan 4.420 nan 0.000 0.234 252 P C 0.182 177.226 177.300 -0.427 0.000 1.167 252 P CA 1.008 63.880 63.100 -0.380 0.000 0.763 252 P CB 0.082 31.401 31.700 -0.635 0.000 0.835 253 F N -1.469 118.579 119.950 0.164 0.000 2.724 253 F HA 0.206 4.733 4.527 -0.000 0.000 0.306 253 F C 1.977 177.914 175.800 0.228 0.000 1.100 253 F CA -0.210 57.956 58.000 0.277 0.000 1.255 253 F CB 0.021 39.136 39.000 0.193 0.000 1.072 253 F HN -0.331 nan 8.300 nan 0.000 0.589 254 K N 1.645 122.183 120.400 0.229 0.000 2.103 254 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 254 K C 1.884 178.524 176.600 0.066 0.000 1.048 254 K CA 1.563 57.930 56.287 0.132 0.000 0.930 254 K CB -0.438 32.101 32.500 0.064 0.000 0.716 254 K HN 0.423 nan 8.250 nan 0.000 0.444 255 K N -0.575 119.797 120.400 -0.047 0.000 2.360 255 K HA -0.130 4.190 4.320 -0.000 0.000 0.201 255 K C 1.337 177.808 176.600 -0.215 0.000 1.046 255 K CA 1.314 57.490 56.287 -0.186 0.000 0.945 255 K CB -0.265 32.040 32.500 -0.324 0.000 0.750 255 K HN 0.108 nan 8.250 nan 0.000 0.464 256 Y N 0.511 120.853 120.300 0.071 0.000 2.500 256 Y HA 0.245 4.795 4.550 -0.000 0.000 0.270 256 Y C 0.359 176.292 175.900 0.055 0.000 1.134 256 Y CA -0.545 57.597 58.100 0.070 0.000 1.293 256 Y CB 0.335 38.857 38.460 0.104 0.000 1.063 256 Y HN -0.041 nan 8.280 nan 0.000 0.534 257 I N 0.136 120.810 120.570 0.173 0.000 2.562 257 I HA 0.399 4.569 4.170 -0.000 0.000 0.301 257 I C -0.359 175.798 176.117 0.067 0.000 1.003 257 I CA -0.781 60.589 61.300 0.116 0.000 1.127 257 I CB 1.585 39.653 38.000 0.113 0.000 1.304 257 I HN -0.109 nan 8.210 nan 0.000 0.446 258 L N 0.000 121.254 121.223 0.052 0.000 2.949 258 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 258 L CA 0.000 54.860 54.840 0.033 0.000 0.813 258 L CB 0.000 42.077 42.059 0.029 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502