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 3oi1_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPED 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.846 175.900 -0.089 0.000 1.272 3 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 3 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 4 R N 3.111 123.650 120.500 0.065 0.000 2.873 4 R HA 0.810 5.150 4.340 0.000 0.000 0.264 4 R C -1.609 174.677 176.300 -0.023 0.000 1.026 4 R CA -1.290 54.800 56.100 -0.017 0.000 1.002 4 R CB 2.938 33.213 30.300 -0.041 0.000 1.174 4 R HN 0.599 nan 8.270 nan 0.000 0.488 5 L N 1.938 123.117 121.223 -0.073 0.000 2.611 5 L HA 0.302 4.642 4.340 0.000 0.000 0.260 5 L C -1.214 175.597 176.870 -0.099 0.000 0.924 5 L CA -0.825 53.982 54.840 -0.054 0.000 0.901 5 L CB 2.245 44.276 42.059 -0.047 0.000 1.369 5 L HN 0.512 nan 8.230 nan 0.000 0.415 6 K N 2.475 122.827 120.400 -0.081 0.000 2.494 6 K HA 0.434 4.754 4.320 0.000 0.000 0.273 6 K C -0.190 176.266 176.600 -0.241 0.000 0.970 6 K CA 0.742 56.896 56.287 -0.223 0.000 0.963 6 K CB 0.591 32.999 32.500 -0.153 0.000 0.913 6 K HN 0.618 nan 8.250 nan 0.000 0.502 7 A N 2.803 125.316 122.820 -0.512 0.000 2.509 7 A HA 0.413 4.733 4.320 0.000 0.000 0.282 7 A C -1.727 175.540 177.584 -0.528 0.000 1.054 7 A CA -0.836 51.011 52.037 -0.318 0.000 0.820 7 A CB 0.260 19.174 19.000 -0.144 0.000 1.333 7 A HN 0.495 nan 8.150 nan 0.000 0.409 8 Y N 0.318 120.351 120.300 -0.445 0.000 2.376 8 Y HA 0.479 5.029 4.550 0.000 0.000 0.325 8 Y C 0.290 175.935 175.900 -0.426 0.000 1.199 8 Y CA -0.864 56.907 58.100 -0.549 0.000 1.206 8 Y CB 0.708 38.788 38.460 -0.633 0.000 1.229 8 Y HN 0.576 nan 8.280 nan 0.000 0.480 9 Y N 1.947 122.214 120.300 -0.055 0.000 2.359 9 Y HA 0.192 4.742 4.550 0.000 0.000 0.334 9 Y C 0.811 176.834 175.900 0.204 0.000 1.058 9 Y CA -0.735 57.398 58.100 0.054 0.000 1.244 9 Y CB 0.695 39.199 38.460 0.073 0.000 1.187 9 Y HN 0.375 nan 8.280 nan 0.000 0.510 10 R N 2.899 123.649 120.500 0.418 0.000 2.265 10 R HA 0.054 4.394 4.340 0.000 0.000 0.314 10 R C -0.126 176.318 176.300 0.240 0.000 1.053 10 R CA -0.297 56.057 56.100 0.423 0.000 0.931 10 R CB 0.829 31.364 30.300 0.392 0.000 1.024 10 R HN 0.765 nan 8.270 nan 0.000 0.457 11 E N 1.894 122.218 120.200 0.207 0.000 2.478 11 E HA 0.137 4.487 4.350 0.000 0.000 0.194 11 E C 0.537 177.191 176.600 0.090 0.000 1.045 11 E CA 0.639 57.120 56.400 0.135 0.000 0.868 11 E CB 0.610 30.385 29.700 0.125 0.000 0.885 11 E HN 0.933 nan 8.360 nan 0.000 0.505 12 G N 1.230 110.085 108.800 0.091 0.000 2.638 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.269 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.269 12 G C -0.597 174.327 174.900 0.040 0.000 1.141 12 G CA -0.365 44.772 45.100 0.060 0.000 1.081 12 G HN 0.175 nan 8.290 nan 0.000 0.527 13 E N 0.630 120.849 120.200 0.032 0.000 2.528 13 E HA 0.398 4.748 4.350 0.000 0.000 0.277 13 E C 0.016 176.607 176.600 -0.014 0.000 0.980 13 E CA -0.959 55.446 56.400 0.008 0.000 0.796 13 E CB 0.793 30.498 29.700 0.008 0.000 1.427 13 E HN 0.513 nan 8.360 nan 0.000 0.394 14 K N 1.727 122.120 120.400 -0.012 0.000 5.349 14 K HA -0.167 4.154 4.320 0.000 0.000 0.360 14 K C -2.355 174.227 176.600 -0.031 0.000 0.960 14 K CA -0.125 56.149 56.287 -0.022 0.000 1.134 14 K CB -0.677 31.807 32.500 -0.027 0.000 1.782 14 K HN 0.331 nan 8.250 nan 0.000 0.408 15 P HA -0.279 nan 4.420 nan 0.000 0.217 15 P C 1.430 178.710 177.300 -0.033 0.000 1.148 15 P CA 1.869 64.958 63.100 -0.017 0.000 0.828 15 P CB 0.132 31.831 31.700 -0.002 0.000 0.783 16 S N -0.312 115.368 115.700 -0.033 0.000 2.368 16 S HA -0.162 4.308 4.470 0.000 0.000 0.225 16 S C 2.145 176.718 174.600 -0.044 0.000 1.030 16 S CA 1.232 59.411 58.200 -0.036 0.000 0.999 16 S CB -1.540 61.641 63.200 -0.030 0.000 0.844 16 S HN 0.144 nan 8.310 nan 0.000 0.459 17 A N 1.904 124.695 122.820 -0.049 0.000 1.908 17 A HA 0.045 4.366 4.320 0.000 0.000 0.218 17 A C 2.184 179.716 177.584 -0.087 0.000 1.181 17 A CA 1.527 53.528 52.037 -0.060 0.000 0.627 17 A CB -0.841 18.124 19.000 -0.058 0.000 0.818 17 A HN 0.425 nan 8.150 nan 0.000 0.445 18 L N -0.325 120.832 121.223 -0.111 0.000 1.948 18 L HA -0.164 4.176 4.340 0.000 0.000 0.212 18 L C 2.651 179.460 176.870 -0.101 0.000 1.074 18 L CA 2.381 57.126 54.840 -0.158 0.000 0.753 18 L CB -1.019 40.928 42.059 -0.186 0.000 0.888 18 L HN 0.364 nan 8.230 nan 0.000 0.432 19 R N -0.857 119.603 120.500 -0.067 0.000 2.139 19 R HA -0.193 4.147 4.340 0.000 0.000 0.243 19 R C 2.257 178.530 176.300 -0.045 0.000 1.145 19 R CA 1.423 57.494 56.100 -0.049 0.000 0.976 19 R CB -0.593 29.682 30.300 -0.041 0.000 0.866 19 R HN 0.280 nan 8.270 nan 0.000 0.449 20 R N 0.891 121.362 120.500 -0.047 0.000 2.096 20 R HA -0.041 4.299 4.340 0.000 0.000 0.235 20 R C 1.649 177.926 176.300 -0.039 0.000 1.127 20 R CA 1.538 57.615 56.100 -0.039 0.000 0.968 20 R CB -0.179 30.099 30.300 -0.038 0.000 0.861 20 R HN 0.289 nan 8.270 nan 0.000 0.440 21 A N -0.514 122.275 122.820 -0.052 0.000 2.259 21 A HA 0.248 4.568 4.320 0.000 0.000 0.208 21 A C 1.210 178.771 177.584 -0.038 0.000 1.201 21 A CA 0.602 52.608 52.037 -0.051 0.000 0.824 21 A CB -0.273 18.682 19.000 -0.075 0.000 0.838 21 A HN 0.618 nan 8.150 nan 0.000 0.485 22 G N -0.866 107.917 108.800 -0.030 0.000 2.157 22 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 22 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 22 G C 0.251 175.157 174.900 0.009 0.000 0.979 22 G CA 0.440 45.535 45.100 -0.007 0.000 0.650 22 G HN 0.408 nan 8.290 nan 0.000 0.529 23 K N -0.628 119.763 120.400 -0.016 0.000 2.179 23 K HA 0.817 5.137 4.320 0.000 0.000 0.238 23 K C -0.104 176.507 176.600 0.020 0.000 1.033 23 K CA -1.118 55.183 56.287 0.024 0.000 0.926 23 K CB 1.250 33.693 32.500 -0.095 0.000 1.151 23 K HN 0.657 nan 8.250 nan 0.000 0.492 24 L N 2.376 123.646 121.223 0.079 0.000 2.573 24 L HA 0.338 4.678 4.340 0.000 0.000 0.260 24 L C -2.677 174.239 176.870 0.076 0.000 0.997 24 L CA -1.738 53.106 54.840 0.007 0.000 0.890 24 L CB 1.640 43.632 42.059 -0.111 0.000 1.179 24 L HN 0.313 nan 8.230 nan 0.000 0.439 25 P HA 0.480 nan 4.420 nan 0.000 0.269 25 P C -0.193 177.118 177.300 0.018 0.000 1.217 25 P CA 0.306 63.494 63.100 0.146 0.000 0.783 25 P CB 1.326 33.115 31.700 0.149 0.000 0.898 26 G N -1.106 107.697 108.800 0.006 0.000 2.428 26 G HA2 0.477 4.437 3.960 0.000 0.000 0.304 26 G HA3 0.477 4.437 3.960 0.000 0.000 0.304 26 G C -2.081 172.797 174.900 -0.037 0.000 1.303 26 G CA -0.350 44.522 45.100 -0.380 0.000 0.825 26 G HN 0.554 nan 8.290 nan 0.000 0.484 27 V N 0.428 120.334 119.914 -0.014 0.000 3.048 27 V HA 0.755 4.875 4.120 0.000 0.000 0.303 27 V C -0.772 175.542 176.094 0.366 0.000 1.214 27 V CA -0.753 61.684 62.300 0.228 0.000 0.984 27 V CB 2.081 34.064 31.823 0.266 0.000 1.054 27 V HN 1.102 nan 8.190 nan 0.000 0.430 28 M N 6.077 125.908 119.600 0.385 0.000 2.311 28 M HA 0.875 5.355 4.480 0.000 0.000 0.325 28 M C -1.356 175.177 176.300 0.388 0.000 1.061 28 M CA -0.483 55.036 55.300 0.366 0.000 0.957 28 M CB 1.805 34.578 32.600 0.288 0.000 1.646 28 M HN 0.680 nan 8.290 nan 0.000 0.434 29 Y N 0.330 120.774 120.300 0.240 0.000 2.558 29 Y HA 0.818 5.368 4.550 0.000 0.000 0.333 29 Y C -1.715 174.388 175.900 0.339 0.000 1.125 29 Y CA -1.128 57.101 58.100 0.216 0.000 1.039 29 Y CB 1.152 39.706 38.460 0.158 0.000 1.331 29 Y HN 0.958 nan 8.280 nan 0.000 0.456 30 N N 1.079 119.992 118.700 0.355 0.000 3.039 30 N HA 0.256 4.996 4.740 0.000 0.000 0.257 30 N C 0.235 175.894 175.510 0.249 0.000 1.497 30 N CA -0.870 52.414 53.050 0.391 0.000 0.861 30 N CB 1.418 39.995 38.487 0.151 0.000 1.479 30 N HN 0.933 nan 8.380 nan 0.000 0.547 31 R N -0.619 119.962 120.500 0.135 0.000 2.204 31 R HA -0.203 4.137 4.340 0.000 0.000 0.253 31 R C 0.419 176.569 176.300 -0.251 0.000 1.172 31 R CA 1.981 58.008 56.100 -0.121 0.000 0.994 31 R CB -0.346 29.773 30.300 -0.302 0.000 0.874 31 R HN 0.630 nan 8.270 nan 0.000 0.462 32 H N -1.640 117.496 119.070 0.109 0.000 2.615 32 H HA 0.150 4.706 4.556 0.000 0.000 0.275 32 H C -0.078 175.298 175.328 0.080 0.000 0.981 32 H CA 0.076 56.170 56.048 0.076 0.000 1.252 32 H CB 0.464 30.257 29.762 0.051 0.000 1.447 32 H HN 0.133 nan 8.280 nan 0.000 0.498 33 L N 1.682 123.031 121.223 0.209 0.000 2.362 33 L HA 0.409 4.749 4.340 0.000 0.000 0.271 33 L C -0.668 176.314 176.870 0.187 0.000 1.002 33 L CA -0.492 54.446 54.840 0.164 0.000 0.818 33 L CB 2.042 44.186 42.059 0.141 0.000 1.298 33 L HN -0.019 nan 8.230 nan 0.000 0.420 34 N N 4.352 123.138 118.700 0.144 0.000 2.577 34 N HA 0.370 5.110 4.740 0.000 0.000 0.275 34 N C -1.512 174.058 175.510 0.100 0.000 1.091 34 N CA -0.457 52.692 53.050 0.165 0.000 0.843 34 N CB 1.322 39.876 38.487 0.113 0.000 1.295 34 N HN 0.578 nan 8.380 nan 0.000 0.530 35 R N 2.469 123.040 120.500 0.118 0.000 2.480 35 R HA 0.304 4.644 4.340 0.000 0.000 0.306 35 R C -0.401 175.946 176.300 0.078 0.000 0.958 35 R CA -0.602 55.511 56.100 0.021 0.000 0.861 35 R CB 1.904 32.160 30.300 -0.073 0.000 1.171 35 R HN 0.417 nan 8.270 nan 0.000 0.445 36 K N 2.640 123.065 120.400 0.042 0.000 2.349 36 K HA 0.226 4.546 4.320 0.000 0.000 0.288 36 K C 0.107 176.808 176.600 0.169 0.000 1.058 36 K CA -0.085 56.271 56.287 0.115 0.000 0.953 36 K CB 0.677 33.236 32.500 0.098 0.000 0.997 36 K HN 0.329 nan 8.250 nan 0.000 0.477 37 V N 1.791 121.847 119.914 0.238 0.000 3.204 37 V HA 0.650 4.770 4.120 0.000 0.000 0.308 37 V C -1.270 175.049 176.094 0.376 0.000 1.324 37 V CA -1.182 61.292 62.300 0.290 0.000 1.042 37 V CB 1.186 33.182 31.823 0.288 0.000 1.167 37 V HN 0.803 nan 8.190 nan 0.000 0.478 38 Y N -0.907 119.551 120.300 0.262 0.000 2.365 38 Y HA 0.679 5.229 4.550 0.000 0.000 0.324 38 Y C -1.177 174.903 175.900 0.301 0.000 1.330 38 Y CA -0.791 57.441 58.100 0.222 0.000 1.271 38 Y CB 0.130 38.689 38.460 0.165 0.000 1.306 38 Y HN 1.031 nan 8.280 nan 0.000 0.451 39 V N 0.010 120.191 119.914 0.446 0.000 3.438 39 V HA 0.680 4.800 4.120 0.000 0.000 0.298 39 V C -0.618 175.737 176.094 0.435 0.000 1.148 39 V CA -0.356 62.205 62.300 0.435 0.000 0.994 39 V CB 1.936 34.072 31.823 0.521 0.000 1.236 39 V HN 0.950 nan 8.190 nan 0.000 0.455 40 D N -0.125 120.497 120.400 0.370 0.000 2.233 40 D HA 0.307 4.947 4.640 0.000 0.000 0.240 40 D C 0.924 177.367 176.300 0.238 0.000 1.074 40 D CA -0.230 53.930 54.000 0.266 0.000 0.838 40 D CB 1.772 42.706 40.800 0.222 0.000 1.124 40 D HN 0.687 nan 8.370 nan 0.000 0.475 41 L N 3.835 125.146 121.223 0.147 0.000 1.965 41 L HA -0.260 4.080 4.340 0.000 0.000 0.226 41 L C 2.565 179.530 176.870 0.159 0.000 1.083 41 L CA 1.702 56.602 54.840 0.101 0.000 0.790 41 L CB -0.449 41.628 42.059 0.031 0.000 0.898 41 L HN 0.429 nan 8.230 nan 0.000 0.439 42 V N -0.236 119.751 119.914 0.123 0.000 2.250 42 V HA -0.407 3.713 4.120 0.000 0.000 0.253 42 V C 2.265 178.455 176.094 0.160 0.000 1.065 42 V CA 2.549 64.922 62.300 0.121 0.000 1.039 42 V CB -0.413 31.464 31.823 0.090 0.000 0.647 42 V HN 0.607 nan 8.190 nan 0.000 0.446 43 E N -0.736 119.570 120.200 0.176 0.000 2.026 43 E HA -0.289 4.061 4.350 0.000 0.000 0.206 43 E C 2.033 178.780 176.600 0.244 0.000 1.028 43 E CA 2.013 58.527 56.400 0.190 0.000 0.845 43 E CB -0.514 29.307 29.700 0.201 0.000 0.772 43 E HN 0.723 nan 8.360 nan 0.000 0.462 44 F N 2.588 122.626 119.950 0.147 0.000 2.087 44 F HA -0.329 4.198 4.527 0.000 0.000 0.299 44 F C 2.016 177.923 175.800 0.178 0.000 1.100 44 F CA 2.180 60.291 58.000 0.184 0.000 1.226 44 F CB -0.469 38.643 39.000 0.187 0.000 0.983 44 F HN 0.077 nan 8.300 nan 0.000 0.479 45 D N 0.332 121.069 120.400 0.561 0.000 2.137 45 D HA -0.271 4.369 4.640 0.000 0.000 0.189 45 D C 2.148 178.597 176.300 0.249 0.000 0.998 45 D CA 2.238 56.483 54.000 0.409 0.000 0.839 45 D CB -0.195 40.741 40.800 0.227 0.000 0.962 45 D HN 0.377 nan 8.370 nan 0.000 0.446 46 K N 0.091 120.594 120.400 0.172 0.000 2.032 46 K HA -0.207 4.113 4.320 0.000 0.000 0.218 46 K C 2.329 178.974 176.600 0.075 0.000 1.054 46 K CA 1.707 58.063 56.287 0.116 0.000 0.941 46 K CB -0.499 32.062 32.500 0.102 0.000 0.720 46 K HN 0.112 nan 8.250 nan 0.000 0.449 47 V N 1.114 121.047 119.914 0.032 0.000 2.220 47 V HA -0.296 3.824 4.120 0.000 0.000 0.250 47 V C 2.104 178.097 176.094 -0.169 0.000 1.056 47 V CA 2.224 64.468 62.300 -0.094 0.000 1.016 47 V CB -0.613 31.120 31.823 -0.151 0.000 0.639 47 V HN 0.237 nan 8.190 nan 0.000 0.446 48 F N 0.981 120.766 119.950 -0.274 0.000 2.134 48 F HA -0.136 4.391 4.527 0.000 0.000 0.299 48 F C 2.627 178.397 175.800 -0.050 0.000 1.097 48 F CA 1.539 59.415 58.000 -0.206 0.000 1.264 48 F CB -0.404 38.527 39.000 -0.115 0.000 1.001 48 F HN -0.032 nan 8.300 nan 0.000 0.479 49 R N 0.436 121.140 120.500 0.340 0.000 2.112 49 R HA -0.238 4.102 4.340 0.000 0.000 0.242 49 R C 2.103 178.478 176.300 0.126 0.000 1.137 49 R CA 2.305 58.553 56.100 0.247 0.000 0.944 49 R CB -1.203 29.192 30.300 0.158 0.000 0.857 49 R HN 0.465 nan 8.270 nan 0.000 0.435 50 Q N -0.526 119.287 119.800 0.021 0.000 1.961 50 Q HA 0.071 4.411 4.340 0.000 0.000 0.197 50 Q C 2.295 178.216 176.000 -0.131 0.000 0.977 50 Q CA 1.087 56.873 55.803 -0.028 0.000 0.830 50 Q CB -0.318 28.409 28.738 -0.018 0.000 0.896 50 Q HN 0.345 nan 8.270 nan 0.000 0.437 51 A N 0.828 123.348 122.820 -0.500 0.000 1.859 51 A HA -0.269 4.051 4.320 0.000 0.000 0.218 51 A C 1.386 178.821 177.584 -0.248 0.000 1.209 51 A CA 1.843 53.511 52.037 -0.614 0.000 0.639 51 A CB -0.996 17.472 19.000 -0.886 0.000 0.835 51 A HN 0.428 nan 8.150 nan 0.000 0.450 52 S N -1.764 113.592 115.700 -0.575 0.000 3.643 52 S HA -0.244 4.226 4.470 0.000 0.000 0.630 52 S C 0.124 174.179 174.600 -0.908 0.000 2.469 52 S CA 1.280 58.938 58.200 -0.903 0.000 3.568 52 S CB -1.813 61.304 63.200 -0.139 0.000 0.271 52 S HN 1.812 nan 8.310 nan 0.000 1.199 53 I N 0.035 120.203 120.570 -0.670 0.000 2.925 53 I HA 0.576 4.746 4.170 0.000 0.000 0.296 53 I C 0.246 175.941 176.117 -0.704 0.000 1.413 53 I CA -0.662 60.333 61.300 -0.508 0.000 0.932 53 I CB 0.202 38.004 38.000 -0.330 0.000 1.873 53 I HN 0.644 nan 8.210 nan 0.000 0.619 54 H N 0.436 119.318 119.070 -0.313 0.000 3.678 54 H HA 0.297 4.853 4.556 0.000 0.000 0.246 54 H C 0.035 175.132 175.328 -0.384 0.000 1.016 54 H CA -0.126 55.701 56.048 -0.368 0.000 1.104 54 H CB 0.921 30.332 29.762 -0.586 0.000 1.449 54 H HN 0.511 nan 8.280 nan 0.000 0.606 55 H N 1.020 120.149 119.070 0.098 0.000 2.567 55 H HA 0.359 4.915 4.556 0.000 0.000 0.345 55 H C 0.256 175.612 175.328 0.046 0.000 1.169 55 H CA -0.717 55.392 56.048 0.102 0.000 1.227 55 H CB 2.098 31.970 29.762 0.182 0.000 1.607 55 H HN -0.163 nan 8.280 nan 0.000 0.534 56 V N 2.407 122.444 119.914 0.205 0.000 3.003 56 V HA 0.138 4.258 4.120 0.000 0.000 0.305 56 V C 0.741 176.887 176.094 0.087 0.000 1.078 56 V CA -0.212 62.142 62.300 0.091 0.000 1.083 56 V CB 0.781 32.634 31.823 0.050 0.000 1.039 56 V HN 0.470 nan 8.190 nan 0.000 0.481 57 I N 2.400 122.961 120.570 -0.015 0.000 2.582 57 I HA 0.417 4.587 4.170 0.000 0.000 0.292 57 I C -0.853 175.184 176.117 -0.132 0.000 1.066 57 I CA -0.696 60.562 61.300 -0.069 0.000 1.053 57 I CB 2.010 39.903 38.000 -0.178 0.000 1.241 57 I HN 0.214 nan 8.210 nan 0.000 0.421 58 V N 6.457 126.303 119.914 -0.113 0.000 2.370 58 V HA 0.370 4.490 4.120 0.000 0.000 0.283 58 V C 0.123 176.110 176.094 -0.178 0.000 1.023 58 V CA -0.524 61.694 62.300 -0.136 0.000 0.857 58 V CB 1.685 33.450 31.823 -0.096 0.000 0.985 58 V HN 0.448 nan 8.190 nan 0.000 0.443 59 L N 5.135 126.226 121.223 -0.221 0.000 2.259 59 L HA 0.432 4.772 4.340 0.000 0.000 0.288 59 L C 0.445 177.195 176.870 -0.200 0.000 1.051 59 L CA -0.199 54.491 54.840 -0.250 0.000 0.824 59 L CB 0.657 42.526 42.059 -0.316 0.000 1.206 59 L HN 0.648 nan 8.230 nan 0.000 0.429 60 E N 5.236 125.315 120.200 -0.202 0.000 2.129 60 E HA 0.323 4.673 4.350 0.000 0.000 0.283 60 E C -0.699 175.724 176.600 -0.296 0.000 1.080 60 E CA -0.204 56.072 56.400 -0.206 0.000 0.867 60 E CB 0.932 30.529 29.700 -0.173 0.000 1.056 60 E HN 0.471 nan 8.360 nan 0.000 0.404 61 L N 4.171 125.226 121.223 -0.280 0.000 2.344 61 L HA 0.269 4.609 4.340 0.000 0.000 0.272 61 L C -1.496 175.145 176.870 -0.381 0.000 1.035 61 L CA -2.318 52.281 54.840 -0.401 0.000 0.807 61 L CB 0.725 42.557 42.059 -0.379 0.000 1.237 61 L HN 0.238 nan 8.230 nan 0.000 0.442 62 P HA -0.175 nan 4.420 nan 0.000 0.218 62 P C -0.324 176.862 177.300 -0.190 0.000 1.147 62 P CA 1.458 64.389 63.100 -0.282 0.000 0.827 62 P CB 0.097 31.632 31.700 -0.274 0.000 0.778 63 D N -1.767 118.507 120.400 -0.211 0.000 2.460 63 D HA 0.316 4.956 4.640 0.000 0.000 0.268 63 D C 1.497 177.743 176.300 -0.090 0.000 1.153 63 D CA 0.191 54.126 54.000 -0.108 0.000 0.929 63 D CB 0.177 40.942 40.800 -0.057 0.000 1.015 63 D HN 0.012 nan 8.370 nan 0.000 0.502 64 G N 2.183 110.931 108.800 -0.087 0.000 5.001 64 G HA2 -0.399 3.561 3.960 0.000 0.000 0.306 64 G HA3 -0.399 3.561 3.960 0.000 0.000 0.306 64 G C 0.453 175.301 174.900 -0.087 0.000 1.491 64 G CA 0.230 45.286 45.100 -0.074 0.000 1.324 64 G HN 0.527 nan 8.290 nan 0.000 0.829 65 Q N 0.380 120.136 119.800 -0.073 0.000 3.035 65 Q HA -0.028 4.312 4.340 0.000 0.000 0.296 65 Q C 0.398 176.345 176.000 -0.088 0.000 1.660 65 Q CA 1.738 57.499 55.803 -0.069 0.000 0.519 65 Q CB -0.588 28.111 28.738 -0.065 0.000 1.221 65 Q HN 1.707 nan 8.270 nan 0.000 0.547 66 S N 0.747 116.402 115.700 -0.075 0.000 2.440 66 S HA 0.447 4.917 4.470 0.000 0.000 0.142 66 S C -0.576 173.974 174.600 -0.085 0.000 1.578 66 S CA -0.858 57.289 58.200 -0.088 0.000 1.260 66 S CB 0.174 63.326 63.200 -0.080 0.000 1.407 66 S HN 0.324 nan 8.310 nan 0.000 0.392 67 L N 3.247 124.415 121.223 -0.090 0.000 2.360 67 L HA 0.456 4.796 4.340 0.000 0.000 0.276 67 L C -2.183 174.616 176.870 -0.119 0.000 1.121 67 L CA -1.555 53.231 54.840 -0.089 0.000 0.845 67 L CB -0.052 41.965 42.059 -0.070 0.000 1.143 67 L HN 0.299 nan 8.230 nan 0.000 0.452 68 P HA 0.213 nan 4.420 nan 0.000 0.286 68 P C -0.738 176.476 177.300 -0.142 0.000 1.321 68 P CA -0.319 62.712 63.100 -0.115 0.000 0.790 68 P CB 0.838 32.481 31.700 -0.095 0.000 0.897 69 T N 1.436 115.901 114.554 -0.148 0.000 2.887 69 T HA 0.729 5.079 4.350 0.000 0.000 0.292 69 T C -0.419 174.248 174.700 -0.055 0.000 1.087 69 T CA -0.920 61.098 62.100 -0.136 0.000 1.009 69 T CB 1.273 70.045 68.868 -0.159 0.000 1.203 69 T HN 0.142 nan 8.240 nan 0.000 0.518 70 L N 0.727 121.979 121.223 0.049 0.000 2.323 70 L HA 0.656 4.996 4.340 0.000 0.000 0.265 70 L C -0.740 176.310 176.870 0.300 0.000 1.012 70 L CA -1.561 53.359 54.840 0.134 0.000 0.820 70 L CB 2.523 44.662 42.059 0.134 0.000 1.334 70 L HN 0.538 nan 8.230 nan 0.000 0.427 71 V N 2.561 122.630 119.914 0.259 0.000 2.368 71 V HA 0.275 4.395 4.120 0.000 0.000 0.266 71 V C 0.977 177.170 176.094 0.166 0.000 1.045 71 V CA -0.479 61.989 62.300 0.279 0.000 0.899 71 V CB 0.897 32.891 31.823 0.285 0.000 1.006 71 V HN 0.707 nan 8.190 nan 0.000 0.470 72 R N 2.873 123.462 120.500 0.148 0.000 2.080 72 R HA 0.096 4.436 4.340 0.000 0.000 0.222 72 R C 0.704 177.064 176.300 0.100 0.000 1.107 72 R CA 0.852 57.018 56.100 0.110 0.000 0.980 72 R CB 0.310 30.648 30.300 0.064 0.000 0.879 72 R HN 0.943 nan 8.270 nan 0.000 0.439 73 Q N -1.048 118.817 119.800 0.107 0.000 2.522 73 Q HA 0.388 4.728 4.340 0.000 0.000 0.285 73 Q C -1.769 174.280 176.000 0.081 0.000 0.982 73 Q CA -0.746 55.112 55.803 0.092 0.000 0.805 73 Q CB 2.176 30.962 28.738 0.080 0.000 1.457 73 Q HN -0.153 nan 8.270 nan 0.000 0.394 74 V N 2.303 122.252 119.914 0.058 0.000 2.525 74 V HA 0.398 4.518 4.120 0.000 0.000 0.299 74 V C -1.002 175.082 176.094 -0.017 0.000 1.034 74 V CA -0.968 61.330 62.300 -0.002 0.000 0.863 74 V CB 1.645 33.426 31.823 -0.068 0.000 0.999 74 V HN 0.730 nan 8.190 nan 0.000 0.423 75 N N 4.432 123.134 118.700 0.003 0.000 2.488 75 N HA 0.559 5.299 4.740 0.000 0.000 0.274 75 N C -0.581 174.897 175.510 -0.054 0.000 1.111 75 N CA -0.173 52.867 53.050 -0.017 0.000 0.974 75 N CB 1.525 40.008 38.487 -0.007 0.000 1.089 75 N HN 0.586 nan 8.380 nan 0.000 0.465 76 L N 0.599 121.788 121.223 -0.057 0.000 2.352 76 L HA 0.273 4.614 4.340 0.000 0.000 0.269 76 L C 0.915 177.751 176.870 -0.056 0.000 1.034 76 L CA -0.586 54.214 54.840 -0.067 0.000 0.806 76 L CB 1.043 43.064 42.059 -0.063 0.000 1.244 76 L HN 0.427 nan 8.230 nan 0.000 0.447 77 D N 0.488 120.854 120.400 -0.056 0.000 2.370 77 D HA 0.017 4.657 4.640 0.000 0.000 0.230 77 D C 0.874 177.150 176.300 -0.040 0.000 1.143 77 D CA 0.170 54.142 54.000 -0.048 0.000 0.834 77 D CB 0.265 41.036 40.800 -0.048 0.000 0.944 77 D HN 0.383 nan 8.370 nan 0.000 0.504 78 K N -0.121 120.256 120.400 -0.038 0.000 11.155 78 K HA -0.268 4.052 4.320 0.000 0.000 0.529 78 K C 0.232 176.815 176.600 -0.028 0.000 0.388 78 K CA 1.818 58.086 56.287 -0.032 0.000 1.934 78 K CB -1.512 30.970 32.500 -0.030 0.000 0.783 78 K HN 0.427 nan 8.250 nan 0.000 1.245 79 R N 3.948 124.432 120.500 -0.027 0.000 2.288 79 R HA 0.236 4.576 4.340 0.000 0.000 0.330 79 R C -0.198 176.088 176.300 -0.025 0.000 1.069 79 R CA -0.220 55.866 56.100 -0.024 0.000 0.941 79 R CB 0.233 30.519 30.300 -0.022 0.000 0.998 79 R HN 0.193 nan 8.270 nan 0.000 0.452 80 R N 2.229 122.716 120.500 -0.022 0.000 2.362 80 R HA -0.182 4.158 4.340 0.000 0.000 0.325 80 R C -0.536 175.747 176.300 -0.029 0.000 1.082 80 R CA 0.806 56.893 56.100 -0.022 0.000 0.940 80 R CB -1.102 29.186 30.300 -0.020 0.000 2.664 80 R HN 0.898 nan 8.270 nan 0.000 0.501 81 R N 1.828 122.310 120.500 -0.030 0.000 2.638 81 R HA 0.056 4.396 4.340 0.000 0.000 0.351 81 R C 0.419 176.690 176.300 -0.048 0.000 0.871 81 R CA 0.563 56.640 56.100 -0.039 0.000 1.091 81 R CB 0.372 30.651 30.300 -0.035 0.000 0.900 81 R HN 0.465 nan 8.270 nan 0.000 0.405 82 R N 3.655 124.119 120.500 -0.060 0.000 2.651 82 R HA 0.388 4.728 4.340 0.000 0.000 0.278 82 R C -2.613 173.624 176.300 -0.104 0.000 1.010 82 R CA -2.380 53.675 56.100 -0.076 0.000 0.896 82 R CB 2.121 32.386 30.300 -0.059 0.000 1.211 82 R HN 0.400 nan 8.270 nan 0.000 0.456 83 P HA -0.001 nan 4.420 nan 0.000 0.268 83 P C -0.533 176.679 177.300 -0.147 0.000 1.205 83 P CA 0.176 63.157 63.100 -0.198 0.000 0.771 83 P CB 0.931 32.422 31.700 -0.347 0.000 0.858 84 E N 0.442 120.578 120.200 -0.108 0.000 2.290 84 E HA 0.012 4.362 4.350 0.000 0.000 0.197 84 E C 0.378 176.992 176.600 0.023 0.000 0.948 84 E CA 0.924 57.294 56.400 -0.049 0.000 0.895 84 E CB 0.267 29.944 29.700 -0.038 0.000 0.865 84 E HN 0.642 nan 8.360 nan 0.000 0.486 85 H N -0.885 118.087 119.070 -0.162 0.000 3.003 85 H HA 0.099 4.655 4.556 0.000 0.000 0.288 85 H C -1.600 173.629 175.328 -0.164 0.000 1.152 85 H CA -0.407 55.558 56.048 -0.138 0.000 1.625 85 H CB -0.009 29.709 29.762 -0.074 0.000 2.121 85 H HN -0.164 nan 8.280 nan 0.000 0.483 86 V N 2.057 121.617 119.914 -0.590 0.000 2.667 86 V HA 0.566 4.686 4.120 0.000 0.000 0.308 86 V C -0.279 175.433 176.094 -0.636 0.000 1.048 86 V CA -0.820 61.180 62.300 -0.500 0.000 0.928 86 V CB 1.710 33.209 31.823 -0.540 0.000 1.004 86 V HN 0.727 nan 8.190 nan 0.000 0.444 87 D N 1.853 122.098 120.400 -0.258 0.000 2.192 87 D HA 0.617 5.257 4.640 0.000 0.000 0.246 87 D C -1.052 175.194 176.300 -0.090 0.000 1.042 87 D CA -0.305 53.690 54.000 -0.010 0.000 0.847 87 D CB 1.416 42.491 40.800 0.459 0.000 1.186 87 D HN 0.445 nan 8.370 nan 0.000 0.461 88 F N 1.288 121.300 119.950 0.103 0.000 2.426 88 F HA 0.311 4.838 4.527 0.000 0.000 0.348 88 F C -0.320 175.397 175.800 -0.138 0.000 1.124 88 F CA -1.332 56.684 58.000 0.026 0.000 1.008 88 F CB 1.180 40.218 39.000 0.064 0.000 1.139 88 F HN 0.291 nan 8.300 nan 0.000 0.452 89 F N 5.287 125.182 119.950 -0.092 0.000 2.390 89 F HA 0.444 4.971 4.527 0.000 0.000 0.361 89 F C -0.383 175.351 175.800 -0.111 0.000 1.124 89 F CA -1.031 56.805 58.000 -0.272 0.000 1.149 89 F CB 0.628 39.517 39.000 -0.184 0.000 1.160 89 F HN 0.022 nan 8.300 nan 0.000 0.501 90 V N 7.948 127.727 119.914 -0.225 0.000 2.415 90 V HA 0.044 4.164 4.120 0.000 0.000 0.267 90 V C 0.422 176.189 176.094 -0.545 0.000 1.042 90 V CA -0.369 61.760 62.300 -0.284 0.000 1.000 90 V CB 0.303 32.066 31.823 -0.100 0.000 1.015 90 V HN 0.626 nan 8.190 nan 0.000 0.478 91 L N 4.143 125.084 121.223 -0.470 0.000 2.452 91 L HA 0.246 4.586 4.340 0.000 0.000 0.267 91 L C 1.166 177.892 176.870 -0.240 0.000 1.188 91 L CA 0.597 55.177 54.840 -0.433 0.000 0.821 91 L CB 0.919 42.815 42.059 -0.272 0.000 1.102 91 L HN 0.712 nan 8.230 nan 0.000 0.470 92 S N -0.114 115.477 115.700 -0.181 0.000 3.064 92 S HA 0.198 4.668 4.470 0.000 0.000 0.170 92 S C -0.059 174.504 174.600 -0.062 0.000 0.713 92 S CA 0.332 58.481 58.200 -0.084 0.000 0.891 92 S CB 0.371 63.556 63.200 -0.025 0.000 0.772 92 S HN 0.936 nan 8.310 nan 0.000 0.701 93 D N -1.098 119.279 120.400 -0.039 0.000 2.148 93 D HA 0.058 4.698 4.640 0.000 0.000 0.577 93 D C -0.573 175.720 176.300 -0.012 0.000 0.879 93 D CA -0.276 53.708 54.000 -0.027 0.000 1.108 93 D CB -0.479 40.308 40.800 -0.021 0.000 1.442 93 D HN 0.065 nan 8.370 nan 0.000 0.437 94 E N 2.920 123.121 120.200 0.000 0.000 2.502 94 E HA 0.087 4.437 4.350 0.000 0.000 0.261 94 E C -1.920 174.687 176.600 0.011 0.000 0.974 94 E CA -0.757 55.653 56.400 0.015 0.000 0.936 94 E CB 0.074 29.796 29.700 0.036 0.000 0.926 94 E HN 0.238 nan 8.360 nan 0.000 0.459 95 P HA -0.022 nan 4.420 nan 0.000 0.270 95 P C -0.275 177.045 177.300 0.033 0.000 1.221 95 P CA 0.087 63.195 63.100 0.014 0.000 0.788 95 P CB 0.651 32.358 31.700 0.012 0.000 0.904 96 V N 0.417 120.354 119.914 0.038 0.000 3.000 96 V HA 0.146 4.266 4.120 0.000 0.000 0.300 96 V C -0.324 175.808 176.094 0.063 0.000 1.251 96 V CA -0.662 61.686 62.300 0.079 0.000 0.972 96 V CB 2.301 34.181 31.823 0.094 0.000 1.065 96 V HN 0.464 nan 8.190 nan 0.000 0.431 97 E N 4.098 124.343 120.200 0.075 0.000 2.316 97 E HA 0.672 5.022 4.350 0.000 0.000 0.275 97 E C -0.353 176.265 176.600 0.030 0.000 1.029 97 E CA 0.132 56.542 56.400 0.017 0.000 0.871 97 E CB 0.894 30.593 29.700 -0.002 0.000 1.022 97 E HN 0.579 nan 8.360 nan 0.000 0.418 98 M N 0.752 120.329 119.600 -0.039 0.000 2.790 98 M HA 0.401 4.881 4.480 0.000 0.000 0.272 98 M C -1.645 174.612 176.300 -0.072 0.000 1.168 98 M CA -0.941 54.361 55.300 0.004 0.000 0.829 98 M CB 1.202 33.849 32.600 0.077 0.000 1.675 98 M HN 0.198 nan 8.290 nan 0.000 0.505 99 Y N 0.430 120.747 120.300 0.027 0.000 2.308 99 Y HA 0.692 5.242 4.550 0.000 0.000 0.329 99 Y C -0.369 175.611 175.900 0.132 0.000 1.111 99 Y CA -0.606 57.537 58.100 0.071 0.000 1.179 99 Y CB 1.797 40.297 38.460 0.066 0.000 1.201 99 Y HN 0.472 nan 8.280 nan 0.000 0.483 100 V N 6.052 126.118 119.914 0.252 0.000 2.487 100 V HA 0.345 4.465 4.120 0.000 0.000 0.298 100 V C -2.131 174.060 176.094 0.162 0.000 1.028 100 V CA -2.464 59.949 62.300 0.187 0.000 0.860 100 V CB 1.754 33.625 31.823 0.080 0.000 0.991 100 V HN 0.599 nan 8.190 nan 0.000 0.427 101 P HA 0.156 nan 4.420 nan 0.000 0.273 101 P C -0.939 176.375 177.300 0.023 0.000 1.248 101 P CA 0.146 63.216 63.100 -0.049 0.000 0.817 101 P CB 0.474 32.110 31.700 -0.107 0.000 0.995 102 L N -0.464 120.744 121.223 -0.025 0.000 2.482 102 L HA 0.445 4.785 4.340 0.000 0.000 0.263 102 L C 0.007 176.743 176.870 -0.223 0.000 0.957 102 L CA -0.651 54.087 54.840 -0.171 0.000 0.836 102 L CB 2.411 44.228 42.059 -0.404 0.000 1.324 102 L HN 0.200 nan 8.230 nan 0.000 0.406 103 R N 2.335 122.667 120.500 -0.280 0.000 2.246 103 R HA 0.440 4.780 4.340 0.000 0.000 0.332 103 R C -1.347 174.795 176.300 -0.265 0.000 0.974 103 R CA -0.509 55.440 56.100 -0.251 0.000 0.837 103 R CB 1.190 31.257 30.300 -0.388 0.000 1.145 103 R HN 0.321 nan 8.270 nan 0.000 0.467 104 F N 2.784 122.718 119.950 -0.026 0.000 2.423 104 F HA 0.145 4.672 4.527 0.000 0.000 0.356 104 F C 0.679 176.472 175.800 -0.011 0.000 1.170 104 F CA -0.508 57.491 58.000 -0.002 0.000 1.163 104 F CB 0.853 39.858 39.000 0.008 0.000 1.318 104 F HN 0.125 nan 8.300 nan 0.000 0.569 105 V N 3.953 123.922 119.914 0.092 0.000 2.567 105 V HA 0.879 4.999 4.120 0.000 0.000 0.289 105 V C 0.254 176.390 176.094 0.070 0.000 1.049 105 V CA 0.360 62.695 62.300 0.059 0.000 0.969 105 V CB 0.895 32.734 31.823 0.028 0.000 0.995 105 V HN 0.952 nan 8.190 nan 0.000 0.471 106 G N 4.068 112.900 108.800 0.054 0.000 2.440 106 G HA2 0.027 3.987 3.960 0.000 0.000 0.684 106 G HA3 0.027 3.987 3.960 0.000 0.000 0.684 106 G C -0.494 174.431 174.900 0.043 0.000 1.309 106 G CA -0.294 44.834 45.100 0.046 0.000 0.931 106 G HN 0.944 nan 8.290 nan 0.000 0.612 107 T N 3.253 117.826 114.554 0.031 0.000 3.327 107 T HA 0.537 4.887 4.350 0.000 0.000 0.373 107 T C -2.083 172.631 174.700 0.022 0.000 1.589 107 T CA -0.604 61.510 62.100 0.024 0.000 1.497 107 T CB 1.370 70.248 68.868 0.017 0.000 1.032 107 T HN 0.647 nan 8.240 nan 0.000 0.640 108 P HA 0.194 nan 4.420 nan 0.000 0.266 108 P C 0.204 177.514 177.300 0.016 0.000 1.193 108 P CA -0.260 62.854 63.100 0.023 0.000 0.770 108 P CB 0.487 32.203 31.700 0.027 0.000 0.836 109 A N 1.955 124.784 122.820 0.014 0.000 2.587 109 A HA 0.359 4.679 4.320 0.000 0.000 0.233 109 A C 1.224 178.813 177.584 0.009 0.000 1.049 109 A CA 0.884 52.928 52.037 0.011 0.000 0.754 109 A CB -1.236 17.771 19.000 0.011 0.000 0.977 109 A HN 1.043 nan 8.150 nan 0.000 0.509 110 G N 0.044 108.848 108.800 0.006 0.000 2.610 110 G HA2 0.220 4.180 3.960 0.000 0.000 0.136 110 G HA3 0.220 4.180 3.960 0.000 0.000 0.136 110 G C 0.004 174.905 174.900 0.002 0.000 1.070 110 G CA 0.256 45.358 45.100 0.003 0.000 0.812 110 G HN 2.153 nan 8.290 nan 0.000 0.495 111 V N -1.087 118.829 119.914 0.003 0.000 3.417 111 V HA 0.318 4.439 4.120 0.000 0.000 0.196 111 V C 2.120 178.215 176.094 0.002 0.000 1.508 111 V CA 1.862 64.163 62.300 0.003 0.000 1.178 111 V CB -0.183 31.643 31.823 0.005 0.000 1.135 111 V HN 0.443 nan 8.190 nan 0.000 0.526 112 R N 2.037 122.539 120.500 0.003 0.000 2.234 112 R HA 0.147 4.487 4.340 0.000 0.000 0.209 112 R C 1.777 178.079 176.300 0.002 0.000 1.077 112 R CA 2.597 58.699 56.100 0.003 0.000 0.866 112 R CB -1.147 29.155 30.300 0.004 0.000 0.764 112 R HN 0.551 nan 8.270 nan 0.000 0.459 113 A N -0.604 122.217 122.820 0.002 0.000 2.265 113 A HA 0.408 4.728 4.320 0.000 0.000 0.213 113 A C 0.621 178.205 177.584 0.001 0.000 1.255 113 A CA 0.860 52.898 52.037 0.001 0.000 0.862 113 A CB -0.938 18.063 19.000 0.002 0.000 0.852 113 A HN 0.759 nan 8.150 nan 0.000 0.484 114 G N -2.585 106.215 108.800 0.000 0.000 2.280 114 G HA2 0.540 4.500 3.960 0.000 0.000 0.277 114 G HA3 0.540 4.500 3.960 0.000 0.000 0.277 114 G C 0.170 175.069 174.900 -0.001 0.000 1.288 114 G CA -0.034 45.065 45.100 -0.001 0.000 1.075 114 G HN 2.343 nan 8.290 nan 0.000 0.480 115 G N -2.625 106.173 108.800 -0.003 0.000 2.453 115 G HA2 0.552 4.512 3.960 0.000 0.000 0.665 115 G HA3 0.552 4.512 3.960 0.000 0.000 0.665 115 G C -1.227 173.668 174.900 -0.009 0.000 1.411 115 G CA 0.453 45.550 45.100 -0.004 0.000 0.889 115 G HN 1.864 nan 8.290 nan 0.000 0.651 116 V N 2.308 122.214 119.914 -0.013 0.000 2.711 116 V HA 0.611 4.731 4.120 0.000 0.000 0.304 116 V C 0.240 176.314 176.094 -0.033 0.000 1.097 116 V CA -0.642 61.645 62.300 -0.022 0.000 0.906 116 V CB 1.685 33.495 31.823 -0.022 0.000 1.015 116 V HN 1.265 nan 8.190 nan 0.000 0.427 117 L N 4.345 125.540 121.223 -0.047 0.000 2.349 117 L HA 0.575 4.915 4.340 0.000 0.000 0.275 117 L C -0.012 176.795 176.870 -0.106 0.000 1.115 117 L CA 0.365 55.161 54.840 -0.075 0.000 0.820 117 L CB 0.991 42.995 42.059 -0.091 0.000 1.135 117 L HN 0.828 nan 8.230 nan 0.000 0.445 118 Q N 4.059 123.793 119.800 -0.111 0.000 2.413 118 Q HA 0.178 4.518 4.340 0.000 0.000 0.258 118 Q C -0.591 175.312 176.000 -0.162 0.000 1.037 118 Q CA -0.589 55.149 55.803 -0.108 0.000 0.764 118 Q CB 0.916 29.619 28.738 -0.058 0.000 1.217 118 Q HN 0.784 nan 8.270 nan 0.000 0.490 119 E N 5.122 125.186 120.200 -0.227 0.000 2.214 119 E HA -0.059 4.291 4.350 0.000 0.000 0.291 119 E C 0.415 176.977 176.600 -0.063 0.000 1.137 119 E CA -0.015 56.229 56.400 -0.261 0.000 1.175 119 E CB -0.194 29.358 29.700 -0.247 0.000 1.071 119 E HN 0.682 nan 8.360 nan 0.000 0.467 120 I N 0.910 121.469 120.570 -0.017 0.000 3.164 120 I HA -0.159 4.011 4.170 0.000 0.000 0.278 120 I C 0.218 176.398 176.117 0.105 0.000 1.320 120 I CA 0.983 62.305 61.300 0.036 0.000 1.422 120 I CB -1.144 36.890 38.000 0.057 0.000 1.066 120 I HN 0.617 nan 8.210 nan 0.000 0.503 121 H N -0.542 118.581 119.070 0.088 0.000 3.319 121 H HA 0.152 4.708 4.556 0.000 0.000 0.315 121 H C 0.720 176.199 175.328 0.252 0.000 1.434 121 H CA -0.388 55.758 56.048 0.163 0.000 1.602 121 H CB 0.710 30.584 29.762 0.187 0.000 2.265 121 H HN -0.115 nan 8.280 nan 0.000 0.368 122 R N 2.011 122.749 120.500 0.397 0.000 2.200 122 R HA 0.041 4.381 4.340 0.000 0.000 0.208 122 R C -0.756 175.745 176.300 0.334 0.000 1.033 122 R CA 1.497 57.805 56.100 0.348 0.000 1.000 122 R CB 0.346 30.774 30.300 0.213 0.000 0.906 122 R HN 0.705 nan 8.270 nan 0.000 0.462 123 D N -0.884 119.743 120.400 0.378 0.000 2.706 123 D HA 0.144 4.784 4.640 0.000 0.000 0.227 123 D C -0.611 175.881 176.300 0.320 0.000 1.233 123 D CA -0.780 53.391 54.000 0.284 0.000 0.768 123 D CB 0.847 41.828 40.800 0.302 0.000 1.490 123 D HN 0.112 nan 8.370 nan 0.000 0.458 124 I N -1.135 119.513 120.570 0.129 0.000 2.863 124 I HA 0.644 4.814 4.170 0.000 0.000 0.311 124 I C -1.266 174.814 176.117 -0.062 0.000 1.026 124 I CA -1.362 59.937 61.300 -0.002 0.000 1.077 124 I CB 1.767 39.660 38.000 -0.178 0.000 1.262 124 I HN 0.523 nan 8.210 nan 0.000 0.461 125 L N 5.915 126.968 121.223 -0.282 0.000 2.292 125 L HA 0.657 4.997 4.340 0.000 0.000 0.284 125 L C -0.669 176.060 176.870 -0.235 0.000 1.065 125 L CA -0.607 53.925 54.840 -0.512 0.000 0.806 125 L CB 1.424 42.998 42.059 -0.809 0.000 1.175 125 L HN 0.692 nan 8.230 nan 0.000 0.431 126 V N 1.493 121.304 119.914 -0.171 0.000 3.049 126 V HA 0.519 4.639 4.120 0.000 0.000 0.309 126 V C -0.815 175.240 176.094 -0.064 0.000 1.148 126 V CA -1.158 61.087 62.300 -0.092 0.000 0.990 126 V CB 1.794 33.580 31.823 -0.061 0.000 1.039 126 V HN 0.752 nan 8.190 nan 0.000 0.430 127 K N 1.513 121.888 120.400 -0.041 0.000 2.174 127 K HA 0.827 5.147 4.320 0.000 0.000 0.275 127 K C -1.373 175.219 176.600 -0.014 0.000 1.015 127 K CA -0.420 55.855 56.287 -0.020 0.000 0.933 127 K CB 1.673 34.165 32.500 -0.013 0.000 1.025 127 K HN 1.009 nan 8.250 nan 0.000 0.463 128 V N 1.834 121.746 119.914 -0.004 0.000 3.088 128 V HA 0.098 4.218 4.120 0.000 0.000 0.272 128 V C -1.190 174.903 176.094 -0.001 0.000 1.611 128 V CA -0.710 61.587 62.300 -0.005 0.000 0.990 128 V CB 2.064 33.882 31.823 -0.009 0.000 1.234 128 V HN 0.986 nan 8.190 nan 0.000 0.453 129 S N 5.067 120.764 115.700 -0.006 0.000 2.576 129 S HA 0.433 4.903 4.470 0.000 0.000 0.276 129 S C -1.618 172.974 174.600 -0.014 0.000 1.339 129 S CA -0.294 57.900 58.200 -0.010 0.000 1.039 129 S CB 1.492 64.684 63.200 -0.013 0.000 0.902 129 S HN 0.692 nan 8.310 nan 0.000 0.516 130 P HA -0.093 nan 4.420 nan 0.000 0.218 130 P C 0.964 178.252 177.300 -0.021 0.000 1.146 130 P CA 1.206 64.291 63.100 -0.025 0.000 0.813 130 P CB 0.045 31.717 31.700 -0.046 0.000 0.778 131 R N -1.015 119.471 120.500 -0.023 0.000 2.115 131 R HA 0.012 4.352 4.340 0.000 0.000 0.230 131 R C 0.526 176.813 176.300 -0.022 0.000 1.111 131 R CA 0.804 56.890 56.100 -0.024 0.000 0.976 131 R CB -0.535 29.751 30.300 -0.024 0.000 0.870 131 R HN 0.280 nan 8.270 nan 0.000 0.445 132 N N 1.166 119.854 118.700 -0.020 0.000 3.012 132 N HA 0.226 4.966 4.740 0.000 0.000 0.270 132 N C -0.996 174.504 175.510 -0.017 0.000 1.469 132 N CA -0.032 53.004 53.050 -0.023 0.000 0.928 132 N CB 1.116 39.587 38.487 -0.026 0.000 1.219 132 N HN 0.069 nan 8.380 nan 0.000 0.492 133 I N 2.751 123.316 120.570 -0.008 0.000 2.347 133 I HA 0.224 4.394 4.170 0.000 0.000 0.283 133 I C -1.817 174.306 176.117 0.011 0.000 1.058 133 I CA -1.727 59.580 61.300 0.012 0.000 1.202 133 I CB 1.044 39.067 38.000 0.038 0.000 1.386 133 I HN -0.029 nan 8.210 nan 0.000 0.475 134 P HA 0.056 nan 4.420 nan 0.000 0.264 134 P C 0.410 177.709 177.300 -0.001 0.000 1.193 134 P CA 0.076 63.136 63.100 -0.067 0.000 0.763 134 P CB 0.983 32.624 31.700 -0.099 0.000 0.810 135 E N 1.311 121.496 120.200 -0.024 0.000 2.209 135 E HA -0.102 4.248 4.350 0.000 0.000 0.196 135 E C 0.411 177.192 176.600 0.303 0.000 0.993 135 E CA 1.194 57.703 56.400 0.181 0.000 0.819 135 E CB -0.158 29.646 29.700 0.174 0.000 0.745 135 E HN 0.636 nan 8.360 nan 0.000 0.477 136 F N -2.733 117.241 119.950 0.040 0.000 3.332 136 F HA 0.506 5.033 4.527 0.000 0.000 0.327 136 F C -1.499 174.278 175.800 -0.037 0.000 1.128 136 F CA -1.303 56.693 58.000 -0.006 0.000 0.854 136 F CB 1.115 40.103 39.000 -0.020 0.000 1.500 136 F HN -0.377 nan 8.300 nan 0.000 0.485 137 I N 0.853 121.580 120.570 0.263 0.000 2.656 137 I HA 0.295 4.465 4.170 0.000 0.000 0.292 137 I C -1.178 175.004 176.117 0.108 0.000 1.144 137 I CA -0.674 60.681 61.300 0.092 0.000 1.038 137 I CB 2.403 40.392 38.000 -0.017 0.000 1.244 137 I HN 0.597 nan 8.210 nan 0.000 0.420 138 E N 4.160 124.404 120.200 0.074 0.000 2.301 138 E HA 0.457 4.807 4.350 0.000 0.000 0.275 138 E C -1.200 175.348 176.600 -0.087 0.000 1.030 138 E CA -0.599 55.812 56.400 0.018 0.000 0.852 138 E CB 2.524 32.268 29.700 0.072 0.000 1.060 138 E HN 0.194 nan 8.360 nan 0.000 0.401 139 V N 3.058 122.883 119.914 -0.149 0.000 2.378 139 V HA 0.034 4.154 4.120 0.000 0.000 0.288 139 V C -0.357 175.743 176.094 0.010 0.000 1.016 139 V CA -0.705 61.536 62.300 -0.098 0.000 0.840 139 V CB 1.324 33.034 31.823 -0.189 0.000 0.994 139 V HN 0.647 nan 8.190 nan 0.000 0.431 140 D N 2.752 123.166 120.400 0.023 0.000 2.358 140 D HA -0.044 4.596 4.640 0.000 0.000 0.241 140 D C 0.766 177.101 176.300 0.057 0.000 1.094 140 D CA 0.137 54.158 54.000 0.035 0.000 0.907 140 D CB -0.098 40.715 40.800 0.021 0.000 0.893 140 D HN 0.331 nan 8.370 nan 0.000 0.528 141 V N 1.497 121.469 119.914 0.097 0.000 2.484 141 V HA 0.037 4.157 4.120 0.000 0.000 0.276 141 V C 0.641 176.785 176.094 0.082 0.000 0.976 141 V CA 1.256 63.623 62.300 0.110 0.000 1.141 141 V CB -0.188 31.747 31.823 0.186 0.000 0.975 141 V HN 0.431 nan 8.190 nan 0.000 0.466 142 S N 3.102 118.835 115.700 0.055 0.000 2.631 142 S HA 0.222 4.692 4.470 0.000 0.000 0.248 142 S C 0.750 175.368 174.600 0.030 0.000 0.949 142 S CA 0.205 58.429 58.200 0.040 0.000 1.470 142 S CB 0.055 63.277 63.200 0.036 0.000 1.248 142 S HN 1.192 nan 8.310 nan 0.000 0.662 143 G N 1.931 110.749 108.800 0.030 0.000 4.637 143 G HA2 0.563 4.523 3.960 0.000 0.000 0.294 143 G HA3 0.563 4.523 3.960 0.000 0.000 0.294 143 G C -0.715 174.198 174.900 0.022 0.000 1.215 143 G CA -0.155 44.958 45.100 0.022 0.000 0.943 143 G HN 0.244 nan 8.290 nan 0.000 0.572 144 L N 0.496 121.734 121.223 0.026 0.000 2.410 144 L HA 0.639 4.979 4.340 0.000 0.000 0.270 144 L C -0.475 176.407 176.870 0.021 0.000 0.983 144 L CA -0.918 53.937 54.840 0.025 0.000 0.822 144 L CB 1.818 43.898 42.059 0.034 0.000 1.285 144 L HN 0.187 nan 8.230 nan 0.000 0.409 145 E N 1.567 121.778 120.200 0.018 0.000 2.469 145 E HA 0.410 4.760 4.350 0.000 0.000 0.246 145 E C 1.185 177.793 176.600 0.014 0.000 0.969 145 E CA -0.513 55.895 56.400 0.014 0.000 0.881 145 E CB 1.005 30.713 29.700 0.012 0.000 1.320 145 E HN 0.500 nan 8.360 nan 0.000 0.421 146 I N -1.124 119.452 120.570 0.010 0.000 2.502 146 I HA -0.095 4.075 4.170 0.000 0.000 0.258 146 I C 1.496 177.621 176.117 0.013 0.000 1.172 146 I CA 1.799 63.105 61.300 0.009 0.000 1.430 146 I CB -0.717 37.287 38.000 0.006 0.000 1.086 146 I HN 0.411 nan 8.210 nan 0.000 0.440 147 G N 2.528 111.337 108.800 0.015 0.000 2.771 147 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 147 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 147 G C 0.687 175.603 174.900 0.026 0.000 1.331 147 G CA 1.589 46.701 45.100 0.019 0.000 0.812 147 G HN 0.691 nan 8.290 nan 0.000 0.628 148 D N -1.514 118.905 120.400 0.032 0.000 2.568 148 D HA 0.511 5.151 4.640 0.000 0.000 0.219 148 D C -0.121 176.214 176.300 0.057 0.000 1.239 148 D CA 0.403 54.431 54.000 0.047 0.000 1.096 148 D CB 1.071 41.902 40.800 0.052 0.000 1.198 148 D HN 0.666 nan 8.370 nan 0.000 0.620 149 S N -1.216 114.532 115.700 0.079 0.000 2.683 149 S HA 0.419 4.889 4.470 0.000 0.000 0.278 149 S C -0.976 173.699 174.600 0.125 0.000 1.059 149 S CA -1.125 57.139 58.200 0.107 0.000 0.847 149 S CB 0.811 64.090 63.200 0.131 0.000 1.078 149 S HN 0.666 nan 8.310 nan 0.000 0.456 150 L N -0.054 121.236 121.223 0.111 0.000 2.331 150 L HA 1.006 5.346 4.340 0.000 0.000 0.268 150 L C 0.079 177.011 176.870 0.104 0.000 1.015 150 L CA -0.735 54.099 54.840 -0.010 0.000 0.807 150 L CB -0.407 41.647 42.059 -0.007 0.000 1.293 150 L HN 1.297 nan 8.230 nan 0.000 0.451 151 H N -1.999 117.111 119.070 0.066 0.000 3.075 151 H HA 0.737 5.293 4.556 0.000 0.000 0.263 151 H C 0.334 175.686 175.328 0.040 0.000 1.549 151 H CA -0.379 55.709 56.048 0.067 0.000 1.192 151 H CB 0.126 29.932 29.762 0.073 0.000 1.898 151 H HN 1.016 nan 8.280 nan 0.000 0.696 152 A N 0.088 123.054 122.820 0.244 0.000 5.481 152 A HA -0.296 4.024 4.320 0.000 0.000 0.318 152 A C 0.993 178.608 177.584 0.051 0.000 1.837 152 A CA 1.591 53.718 52.037 0.149 0.000 0.717 152 A CB -2.064 17.072 19.000 0.227 0.000 1.349 152 A HN 1.307 nan 8.150 nan 0.000 0.388 153 S N 1.222 116.940 115.700 0.031 0.000 3.869 153 S HA 0.466 4.936 4.470 0.000 0.000 0.241 153 S C -0.631 173.957 174.600 -0.020 0.000 1.363 153 S CA 0.574 58.775 58.200 0.001 0.000 0.894 153 S CB -1.022 62.180 63.200 0.003 0.000 1.519 153 S HN 0.464 nan 8.310 nan 0.000 0.470 154 D N 2.865 123.250 120.400 -0.025 0.000 2.865 154 D HA 0.316 4.956 4.640 0.000 0.000 0.347 154 D C -0.792 175.492 176.300 -0.026 0.000 1.498 154 D CA -0.119 53.859 54.000 -0.036 0.000 0.787 154 D CB 0.460 41.224 40.800 -0.060 0.000 1.190 154 D HN 0.383 nan 8.370 nan 0.000 0.445 155 L N 0.268 121.474 121.223 -0.027 0.000 2.354 155 L HA 0.459 4.799 4.340 0.000 0.000 0.269 155 L C 0.488 177.339 176.870 -0.032 0.000 1.005 155 L CA -1.231 53.589 54.840 -0.034 0.000 0.819 155 L CB 2.303 44.336 42.059 -0.043 0.000 1.311 155 L HN -0.196 nan 8.230 nan 0.000 0.423 156 K N 3.036 123.416 120.400 -0.033 0.000 2.021 156 K HA 0.188 4.508 4.320 0.000 0.000 0.238 156 K C -0.752 175.824 176.600 -0.040 0.000 1.149 156 K CA -0.100 56.168 56.287 -0.032 0.000 1.105 156 K CB -0.418 32.065 32.500 -0.028 0.000 1.246 156 K HN 0.467 nan 8.250 nan 0.000 0.307 157 L N 6.958 128.159 121.223 -0.036 0.000 2.433 157 L HA 0.193 4.533 4.340 0.000 0.000 0.284 157 L C -1.470 175.376 176.870 -0.041 0.000 1.120 157 L CA -1.816 53.001 54.840 -0.038 0.000 0.879 157 L CB -0.105 41.935 42.059 -0.032 0.000 1.232 157 L HN 0.553 nan 8.230 nan 0.000 0.454 158 P HA 0.093 nan 4.420 nan 0.000 0.272 158 P C -2.550 174.724 177.300 -0.043 0.000 1.248 158 P CA -1.130 61.938 63.100 -0.054 0.000 0.799 158 P CB -0.509 31.147 31.700 -0.074 0.000 0.997 159 P HA 0.217 nan 4.420 nan 0.000 0.270 159 P C 0.580 177.862 177.300 -0.030 0.000 1.242 159 P CA 0.962 64.043 63.100 -0.032 0.000 0.768 159 P CB -0.211 31.470 31.700 -0.032 0.000 0.820 160 G N 1.560 110.345 108.800 -0.025 0.000 2.215 160 G HA2 -0.086 3.874 3.960 0.000 0.000 0.198 160 G HA3 -0.086 3.874 3.960 0.000 0.000 0.198 160 G C -0.393 174.494 174.900 -0.022 0.000 1.047 160 G CA -0.492 44.595 45.100 -0.022 0.000 0.747 160 G HN 0.538 nan 8.290 nan 0.000 0.495 161 V N 1.141 121.041 119.914 -0.024 0.000 2.577 161 V HA 0.538 4.658 4.120 0.000 0.000 0.294 161 V C -0.320 175.759 176.094 -0.026 0.000 1.052 161 V CA -0.367 61.917 62.300 -0.026 0.000 0.891 161 V CB 1.729 33.533 31.823 -0.032 0.000 1.017 161 V HN 0.588 nan 8.190 nan 0.000 0.436 162 E N 6.032 126.217 120.200 -0.024 0.000 2.210 162 E HA 0.610 4.960 4.350 0.000 0.000 0.266 162 E C -0.516 176.066 176.600 -0.031 0.000 0.883 162 E CA -0.973 55.413 56.400 -0.024 0.000 0.761 162 E CB 2.649 32.339 29.700 -0.017 0.000 1.156 162 E HN 0.665 nan 8.360 nan 0.000 0.412 163 L N 0.487 121.691 121.223 -0.032 0.000 2.385 163 L HA 0.513 4.853 4.340 0.000 0.000 0.281 163 L C 0.538 177.384 176.870 -0.040 0.000 1.106 163 L CA -0.569 54.245 54.840 -0.043 0.000 0.856 163 L CB 0.757 42.792 42.059 -0.041 0.000 1.186 163 L HN 0.738 nan 8.230 nan 0.000 0.453 164 A N 4.131 126.916 122.820 -0.058 0.000 2.236 164 A HA 0.318 4.638 4.320 0.000 0.000 0.214 164 A C 0.927 178.486 177.584 -0.041 0.000 1.287 164 A CA 0.068 52.075 52.037 -0.051 0.000 0.909 164 A CB -0.620 18.339 19.000 -0.069 0.000 0.839 164 A HN 0.669 nan 8.150 nan 0.000 0.486 165 V N -1.364 118.532 119.914 -0.031 0.000 4.175 165 V HA 0.138 4.258 4.120 0.000 0.000 0.272 165 V C 1.925 178.030 176.094 0.018 0.000 1.171 165 V CA 0.425 62.725 62.300 0.000 0.000 0.803 165 V CB 0.206 32.029 31.823 0.000 0.000 1.223 165 V HN 0.377 nan 8.190 nan 0.000 0.413 166 S N 0.966 116.688 115.700 0.037 0.000 2.338 166 S HA 0.003 4.473 4.470 0.000 0.000 0.218 166 S C -1.369 173.251 174.600 0.032 0.000 1.032 166 S CA 1.150 59.374 58.200 0.039 0.000 0.999 166 S CB -1.150 62.081 63.200 0.051 0.000 0.905 166 S HN 0.800 nan 8.310 nan 0.000 0.439 167 P HA 0.590 nan 4.420 nan 0.000 0.297 167 P C -0.386 176.967 177.300 0.089 0.000 1.342 167 P CA 0.219 63.351 63.100 0.054 0.000 0.801 167 P CB 1.755 33.479 31.700 0.040 0.000 0.920 168 E N 1.394 121.658 120.200 0.106 0.000 2.058 168 E HA -0.031 4.319 4.350 0.000 0.000 0.189 168 E C -0.031 176.580 176.600 0.019 0.000 0.942 168 E CA 0.029 56.498 56.400 0.116 0.000 1.323 168 E CB -0.682 29.052 29.700 0.057 0.000 3.151 168 E HN 0.394 nan 8.360 nan 0.000 0.878 169 E N 2.121 122.360 120.200 0.065 0.000 2.757 169 E HA 0.016 4.366 4.350 0.000 0.000 0.238 169 E C -0.150 176.518 176.600 0.113 0.000 1.057 169 E CA 0.710 57.166 56.400 0.094 0.000 0.952 169 E CB -0.014 29.797 29.700 0.186 0.000 0.934 169 E HN 0.230 nan 8.360 nan 0.000 0.518 170 T N 2.505 117.043 114.554 -0.027 0.000 2.946 170 T HA 0.028 4.378 4.350 0.000 0.000 0.311 170 T C 1.354 176.194 174.700 0.233 0.000 1.063 170 T CA 0.327 62.462 62.100 0.058 0.000 1.139 170 T CB 0.357 69.174 68.868 -0.085 0.000 0.994 170 T HN 0.601 nan 8.240 nan 0.000 0.547 171 I N -0.403 120.340 120.570 0.287 0.000 4.181 171 I HA 0.682 4.852 4.170 0.000 0.000 0.331 171 I C 0.518 176.817 176.117 0.303 0.000 1.312 171 I CA -0.674 60.816 61.300 0.317 0.000 1.146 171 I CB 0.106 38.263 38.000 0.260 0.000 1.074 171 I HN 0.862 nan 8.210 nan 0.000 0.402 172 A N 1.183 124.128 122.820 0.208 0.000 2.585 172 A HA 0.824 5.144 4.320 0.000 0.000 0.299 172 A C -1.370 176.256 177.584 0.070 0.000 1.047 172 A CA 0.017 52.097 52.037 0.071 0.000 0.723 172 A CB 0.685 19.683 19.000 -0.002 0.000 1.275 172 A HN 0.518 nan 8.150 nan 0.000 0.408 173 A N 0.670 123.497 122.820 0.013 0.000 2.498 173 A HA 0.841 5.161 4.320 0.000 0.000 0.298 173 A C -1.155 176.426 177.584 -0.006 0.000 1.075 173 A CA -0.571 51.482 52.037 0.026 0.000 0.714 173 A CB 1.604 20.622 19.000 0.031 0.000 1.299 173 A HN 1.710 nan 8.150 nan 0.000 0.407 174 V N 1.684 121.602 119.914 0.006 0.000 2.435 174 V HA 0.641 4.761 4.120 0.000 0.000 0.290 174 V C -0.005 176.089 176.094 -0.001 0.000 1.030 174 V CA -0.143 62.154 62.300 -0.005 0.000 0.881 174 V CB 1.257 33.080 31.823 0.001 0.000 0.983 174 V HN 1.273 nan 8.190 nan 0.000 0.445 175 V N 3.644 123.554 119.914 -0.007 0.000 3.141 175 V HA 0.811 4.931 4.120 0.000 0.000 0.312 175 V C -2.940 173.151 176.094 -0.005 0.000 1.157 175 V CA -2.737 59.561 62.300 -0.004 0.000 1.041 175 V CB 2.181 34.000 31.823 -0.006 0.000 1.071 175 V HN 0.658 nan 8.190 nan 0.000 0.441 176 P HA 0.466 nan 4.420 nan 0.000 0.277 176 P C -2.396 174.902 177.300 -0.005 0.000 1.240 176 P CA -0.926 62.172 63.100 -0.003 0.000 0.798 176 P CB -0.078 31.621 31.700 -0.001 0.000 0.979 177 P HA 0.182 nan 4.420 nan 0.000 0.323 177 P C -0.667 176.630 177.300 -0.004 0.000 1.319 177 P CA 0.056 63.153 63.100 -0.005 0.000 0.741 177 P CB 0.559 32.257 31.700 -0.004 0.000 1.545 178 E N -0.150 120.048 120.200 -0.004 0.000 2.145 178 E HA 0.558 4.908 4.350 0.000 0.000 0.270 178 E C -0.187 176.411 176.600 -0.003 0.000 0.906 178 E CA 0.014 56.412 56.400 -0.004 0.000 0.761 178 E CB 0.832 30.530 29.700 -0.004 0.000 1.116 178 E HN 0.690 nan 8.360 nan 0.000 0.408 179 D N 0.000 120.399 120.400 -0.002 0.000 6.856 179 D HA 0.000 4.640 4.640 0.000 0.000 0.175 179 D CA 0.000 nan 54.000 nan 0.000 0.868 179 D CB 0.000 nan 40.800 nan 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683