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 3kiw_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 AVVPPEDVEK LAEE 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 0.000 175.869 175.900 -0.052 0.000 1.272 3 Y CA 0.000 58.073 58.100 -0.046 0.000 1.940 3 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 4 R N 1.675 122.257 120.500 0.137 0.000 2.611 4 R HA 0.743 5.083 4.340 0.000 0.000 0.243 4 R C -0.989 175.302 176.300 -0.014 0.000 1.260 4 R CA -0.964 55.153 56.100 0.029 0.000 1.095 4 R CB 0.644 30.953 30.300 0.016 0.000 1.259 4 R HN 0.679 nan 8.270 nan 0.000 0.575 5 L N -0.995 120.204 121.223 -0.039 0.000 4.324 5 L HA 0.090 4.430 4.340 0.000 0.000 0.217 5 L C -1.263 175.563 176.870 -0.073 0.000 1.037 5 L CA -0.415 54.399 54.840 -0.043 0.000 0.985 5 L CB 0.580 42.607 42.059 -0.054 0.000 1.440 5 L HN 0.411 nan 8.230 nan 0.000 0.358 6 K N 2.216 122.593 120.400 -0.039 0.000 2.679 6 K HA 0.966 5.286 4.320 0.000 0.000 0.280 6 K C -0.578 175.911 176.600 -0.185 0.000 1.040 6 K CA 0.262 56.482 56.287 -0.111 0.000 1.002 6 K CB 0.420 32.956 32.500 0.060 0.000 1.276 6 K HN 1.187 nan 8.250 nan 0.000 0.492 7 A N -0.844 121.737 122.820 -0.398 0.000 2.606 7 A HA 0.468 4.788 4.320 0.000 0.000 0.303 7 A C -1.972 175.156 177.584 -0.760 0.000 0.981 7 A CA -0.882 50.938 52.037 -0.362 0.000 0.742 7 A CB -0.131 18.662 19.000 -0.345 0.000 1.229 7 A HN 0.394 nan 8.150 nan 0.000 0.401 8 Y N -0.554 119.431 120.300 -0.525 0.000 2.609 8 Y HA 0.633 5.183 4.550 0.000 0.000 0.342 8 Y C -0.287 175.436 175.900 -0.295 0.000 1.058 8 Y CA -0.980 56.774 58.100 -0.576 0.000 1.055 8 Y CB 1.346 39.246 38.460 -0.933 0.000 1.292 8 Y HN 0.669 nan 8.280 nan 0.000 0.476 9 Y N 1.429 121.811 120.300 0.138 0.000 2.316 9 Y HA 0.361 4.911 4.550 0.000 0.000 0.331 9 Y C 0.523 176.651 175.900 0.381 0.000 1.083 9 Y CA -0.659 57.569 58.100 0.213 0.000 1.206 9 Y CB 1.006 39.553 38.460 0.145 0.000 1.195 9 Y HN 0.293 nan 8.280 nan 0.000 0.497 10 R N 2.567 123.361 120.500 0.489 0.000 2.346 10 R HA 0.156 4.496 4.340 0.000 0.000 0.311 10 R C -0.449 175.946 176.300 0.157 0.000 0.983 10 R CA -0.423 55.868 56.100 0.318 0.000 0.880 10 R CB 1.019 31.484 30.300 0.274 0.000 1.100 10 R HN 0.755 nan 8.270 nan 0.000 0.453 11 E N 1.752 122.011 120.200 0.098 0.000 2.473 11 E HA 0.214 4.564 4.350 0.000 0.000 0.204 11 E C 0.163 176.778 176.600 0.026 0.000 0.994 11 E CA 0.442 56.869 56.400 0.046 0.000 0.945 11 E CB 1.196 30.920 29.700 0.040 0.000 0.990 11 E HN 0.876 nan 8.360 nan 0.000 0.493 12 G N 1.291 110.107 108.800 0.025 0.000 2.905 12 G HA2 -0.064 3.896 3.960 0.000 0.000 0.210 12 G HA3 -0.064 3.896 3.960 0.000 0.000 0.210 12 G C -0.947 173.949 174.900 -0.006 0.000 0.991 12 G CA -0.847 44.260 45.100 0.012 0.000 1.210 12 G HN 0.013 nan 8.290 nan 0.000 0.602 13 E N 1.283 121.470 120.200 -0.022 0.000 2.923 13 E HA 0.444 4.794 4.350 0.000 0.000 0.266 13 E C 0.111 176.681 176.600 -0.050 0.000 1.157 13 E CA -0.748 55.628 56.400 -0.041 0.000 0.795 13 E CB 0.719 30.383 29.700 -0.060 0.000 1.454 13 E HN 0.596 nan 8.360 nan 0.000 0.386 14 K N 1.615 121.995 120.400 -0.033 0.000 5.617 14 K HA -0.145 4.175 4.320 0.000 0.000 0.401 14 K C -1.921 174.658 176.600 -0.034 0.000 0.978 14 K CA 0.332 56.600 56.287 -0.032 0.000 1.200 14 K CB -0.431 32.047 32.500 -0.037 0.000 1.863 14 K HN 0.341 nan 8.250 nan 0.000 0.382 15 P HA -0.223 nan 4.420 nan 0.000 0.234 15 P C 0.880 178.168 177.300 -0.019 0.000 1.162 15 P CA 1.570 64.665 63.100 -0.008 0.000 0.759 15 P CB 0.252 31.963 31.700 0.019 0.000 0.813 16 S N -0.562 115.122 115.700 -0.027 0.000 2.427 16 S HA 0.136 4.606 4.470 0.000 0.000 0.224 16 S C 2.190 176.768 174.600 -0.037 0.000 1.047 16 S CA 0.537 58.720 58.200 -0.029 0.000 0.953 16 S CB -1.004 62.180 63.200 -0.026 0.000 0.824 16 S HN 0.103 nan 8.310 nan 0.000 0.502 17 A N 1.778 124.571 122.820 -0.045 0.000 1.930 17 A HA 0.165 4.485 4.320 0.000 0.000 0.217 17 A C 2.175 179.718 177.584 -0.068 0.000 1.175 17 A CA 1.231 53.234 52.037 -0.056 0.000 0.627 17 A CB -0.902 18.059 19.000 -0.064 0.000 0.815 17 A HN 0.436 nan 8.150 nan 0.000 0.443 18 L N -0.074 121.102 121.223 -0.079 0.000 1.990 18 L HA -0.203 4.137 4.340 0.000 0.000 0.213 18 L C 2.685 179.527 176.870 -0.047 0.000 1.072 18 L CA 2.192 56.980 54.840 -0.087 0.000 0.755 18 L CB -0.584 41.433 42.059 -0.069 0.000 0.889 18 L HN 0.374 nan 8.230 nan 0.000 0.432 19 R N -1.819 118.656 120.500 -0.040 0.000 2.115 19 R HA -0.121 4.219 4.340 0.000 0.000 0.226 19 R C 2.290 178.568 176.300 -0.036 0.000 1.100 19 R CA 0.604 56.680 56.100 -0.039 0.000 0.980 19 R CB -0.296 29.979 30.300 -0.042 0.000 0.875 19 R HN 0.110 nan 8.270 nan 0.000 0.445 20 R N 1.290 121.767 120.500 -0.038 0.000 2.097 20 R HA -0.124 4.216 4.340 0.000 0.000 0.236 20 R C 2.159 178.439 176.300 -0.033 0.000 1.135 20 R CA 2.127 58.206 56.100 -0.035 0.000 0.934 20 R CB -0.881 29.396 30.300 -0.038 0.000 0.846 20 R HN 0.279 nan 8.270 nan 0.000 0.431 21 A N -2.219 120.577 122.820 -0.040 0.000 1.845 21 A HA 0.079 4.399 4.320 0.000 0.000 0.215 21 A C 1.587 179.157 177.584 -0.024 0.000 1.195 21 A CA 1.933 53.949 52.037 -0.035 0.000 0.616 21 A CB -0.661 18.310 19.000 -0.048 0.000 0.832 21 A HN 0.565 nan 8.150 nan 0.000 0.443 22 G N -2.114 106.674 108.800 -0.020 0.000 3.800 22 G HA2 0.077 4.037 3.960 0.000 0.000 0.221 22 G HA3 0.077 4.037 3.960 0.000 0.000 0.221 22 G C -0.274 174.630 174.900 0.007 0.000 0.893 22 G CA -0.081 45.013 45.100 -0.009 0.000 0.986 22 G HN 0.406 nan 8.290 nan 0.000 0.719 23 K N 1.567 121.979 120.400 0.020 0.000 2.334 23 K HA 0.536 4.856 4.320 0.000 0.000 0.265 23 K C 0.304 176.941 176.600 0.061 0.000 1.039 23 K CA -0.676 55.663 56.287 0.086 0.000 0.920 23 K CB 2.418 35.037 32.500 0.198 0.000 1.160 23 K HN 0.250 nan 8.250 nan 0.000 0.451 24 L N 5.154 126.375 121.223 -0.002 0.000 2.514 24 L HA 0.123 4.463 4.340 0.000 0.000 0.280 24 L C -2.166 174.675 176.870 -0.048 0.000 1.223 24 L CA -1.017 53.765 54.840 -0.097 0.000 0.864 24 L CB 0.642 42.536 42.059 -0.276 0.000 1.118 24 L HN 0.434 nan 8.230 nan 0.000 0.494 25 P HA 0.423 nan 4.420 nan 0.000 0.292 25 P C -0.942 176.129 177.300 -0.381 0.000 1.283 25 P CA -0.236 62.809 63.100 -0.091 0.000 0.835 25 P CB 1.995 33.685 31.700 -0.016 0.000 1.017 26 G N 0.510 109.114 108.800 -0.326 0.000 2.782 26 G HA2 0.574 4.534 3.960 0.000 0.000 0.304 26 G HA3 0.574 4.534 3.960 0.000 0.000 0.304 26 G C -1.861 172.942 174.900 -0.162 0.000 1.315 26 G CA -0.616 44.160 45.100 -0.539 0.000 0.791 26 G HN 0.497 nan 8.290 nan 0.000 0.519 27 V N 0.289 120.209 119.914 0.011 0.000 2.969 27 V HA 0.676 4.796 4.120 0.000 0.000 0.304 27 V C -1.085 175.204 176.094 0.325 0.000 1.192 27 V CA -0.799 61.592 62.300 0.152 0.000 0.962 27 V CB 2.011 33.858 31.823 0.039 0.000 1.045 27 V HN 0.980 nan 8.190 nan 0.000 0.428 28 M N 7.845 127.663 119.600 0.364 0.000 2.023 28 M HA 0.696 5.176 4.480 0.000 0.000 0.325 28 M C -1.091 175.493 176.300 0.473 0.000 0.963 28 M CA -0.432 55.150 55.300 0.470 0.000 0.928 28 M CB 1.046 33.843 32.600 0.328 0.000 1.429 28 M HN 0.661 nan 8.290 nan 0.000 0.404 29 Y N 0.845 121.303 120.300 0.263 0.000 2.609 29 Y HA 0.877 5.427 4.550 0.000 0.000 0.342 29 Y C -1.168 174.903 175.900 0.286 0.000 1.058 29 Y CA -1.176 57.051 58.100 0.213 0.000 1.055 29 Y CB 1.925 40.478 38.460 0.154 0.000 1.292 29 Y HN 0.848 nan 8.280 nan 0.000 0.476 30 N N 1.110 119.902 118.700 0.153 0.000 5.094 30 N HA 0.064 4.804 4.740 0.000 0.000 0.159 30 N C -0.560 174.926 175.510 -0.040 0.000 1.016 30 N CA -0.547 52.568 53.050 0.107 0.000 1.158 30 N CB 1.001 39.543 38.487 0.092 0.000 1.540 30 N HN 1.033 nan 8.380 nan 0.000 0.969 31 R N 0.688 121.130 120.500 -0.097 0.000 2.483 31 R HA -0.347 3.993 4.340 0.000 0.000 0.258 31 R C 1.147 177.364 176.300 -0.139 0.000 0.899 31 R CA 2.803 58.777 56.100 -0.209 0.000 0.200 31 R CB -1.731 28.287 30.300 -0.470 0.000 0.589 31 R HN 0.766 nan 8.270 nan 0.000 0.226 32 H N 0.365 119.471 119.070 0.060 0.000 2.457 32 H HA 0.054 4.610 4.556 0.000 0.000 0.297 32 H C 1.014 176.384 175.328 0.070 0.000 1.092 32 H CA 1.276 57.356 56.048 0.053 0.000 1.309 32 H CB -0.236 29.547 29.762 0.035 0.000 1.382 32 H HN 0.155 nan 8.280 nan 0.000 0.535 33 L N -0.433 120.885 121.223 0.158 0.000 2.491 33 L HA 0.407 4.747 4.340 0.000 0.000 0.254 33 L C -1.090 175.894 176.870 0.191 0.000 1.048 33 L CA -0.839 54.097 54.840 0.159 0.000 0.855 33 L CB 2.557 44.713 42.059 0.161 0.000 1.466 33 L HN 0.192 nan 8.230 nan 0.000 0.409 34 N N 1.490 120.307 118.700 0.194 0.000 2.697 34 N HA 0.451 5.191 4.740 0.000 0.000 0.271 34 N C -1.680 173.933 175.510 0.173 0.000 1.149 34 N CA -0.641 52.555 53.050 0.244 0.000 0.939 34 N CB 0.996 39.624 38.487 0.235 0.000 1.534 34 N HN 0.415 nan 8.380 nan 0.000 0.556 35 R N 1.843 122.459 120.500 0.194 0.000 2.837 35 R HA 0.414 4.754 4.340 0.000 0.000 0.271 35 R C -0.824 175.582 176.300 0.176 0.000 0.993 35 R CA -0.651 55.540 56.100 0.153 0.000 0.931 35 R CB 1.763 32.167 30.300 0.173 0.000 1.206 35 R HN 0.620 nan 8.270 nan 0.000 0.474 36 K N 0.133 120.622 120.400 0.148 0.000 2.183 36 K HA 0.533 4.853 4.320 0.000 0.000 0.274 36 K C 0.308 177.066 176.600 0.264 0.000 1.009 36 K CA -0.721 55.674 56.287 0.179 0.000 0.888 36 K CB 1.518 34.098 32.500 0.134 0.000 1.078 36 K HN 0.364 nan 8.250 nan 0.000 0.459 37 V N 0.140 120.215 119.914 0.268 0.000 3.184 37 V HA 0.661 4.781 4.120 0.000 0.000 0.308 37 V C -1.454 174.827 176.094 0.312 0.000 1.243 37 V CA -0.969 61.509 62.300 0.297 0.000 1.058 37 V CB 1.162 33.121 31.823 0.227 0.000 1.183 37 V HN 0.983 nan 8.190 nan 0.000 0.471 38 Y N 0.907 121.307 120.300 0.168 0.000 2.477 38 Y HA 0.709 5.259 4.550 0.000 0.000 0.332 38 Y C -0.636 175.362 175.900 0.164 0.000 1.151 38 Y CA -0.595 57.573 58.100 0.113 0.000 1.349 38 Y CB -0.194 38.315 38.460 0.081 0.000 1.108 38 Y HN 0.913 nan 8.280 nan 0.000 0.567 39 V N -0.933 119.057 119.914 0.126 0.000 3.816 39 V HA 0.355 4.475 4.120 0.000 0.000 0.281 39 V C -0.009 176.174 176.094 0.147 0.000 1.027 39 V CA 0.060 62.450 62.300 0.150 0.000 1.032 39 V CB 1.187 33.217 31.823 0.344 0.000 1.226 39 V HN 0.768 nan 8.190 nan 0.000 0.448 40 D N -0.419 120.088 120.400 0.179 0.000 2.256 40 D HA 0.240 4.880 4.640 0.000 0.000 0.246 40 D C 0.633 177.012 176.300 0.133 0.000 1.042 40 D CA -0.607 53.473 54.000 0.134 0.000 0.841 40 D CB 1.821 42.694 40.800 0.121 0.000 1.223 40 D HN 0.568 nan 8.370 nan 0.000 0.470 41 L N 4.668 125.925 121.223 0.056 0.000 1.933 41 L HA -0.160 4.180 4.340 0.000 0.000 0.220 41 L C 2.353 179.280 176.870 0.095 0.000 1.078 41 L CA 1.746 56.597 54.840 0.018 0.000 0.773 41 L CB -1.149 40.901 42.059 -0.016 0.000 0.890 41 L HN 0.473 nan 8.230 nan 0.000 0.434 42 V N 1.304 121.263 119.914 0.075 0.000 2.244 42 V HA -0.392 3.728 4.120 0.000 0.000 0.248 42 V C 2.816 178.979 176.094 0.115 0.000 1.038 42 V CA 3.095 65.442 62.300 0.079 0.000 1.026 42 V CB -0.856 31.001 31.823 0.055 0.000 0.660 42 V HN 0.824 nan 8.190 nan 0.000 0.472 43 E N -0.195 120.072 120.200 0.112 0.000 2.097 43 E HA -0.334 4.016 4.350 0.000 0.000 0.196 43 E C 2.152 178.841 176.600 0.147 0.000 1.000 43 E CA 2.359 58.819 56.400 0.100 0.000 0.804 43 E CB -1.301 28.444 29.700 0.075 0.000 0.740 43 E HN 0.711 nan 8.360 nan 0.000 0.454 44 F N 2.966 122.950 119.950 0.057 0.000 2.147 44 F HA -0.241 4.286 4.527 0.000 0.000 0.301 44 F C 1.859 177.722 175.800 0.106 0.000 1.084 44 F CA 2.042 60.099 58.000 0.095 0.000 1.268 44 F CB -0.413 38.645 39.000 0.097 0.000 1.009 44 F HN 0.016 nan 8.300 nan 0.000 0.486 45 D N 0.340 120.979 120.400 0.399 0.000 2.119 45 D HA -0.254 4.386 4.640 0.000 0.000 0.199 45 D C 2.315 178.722 176.300 0.178 0.000 0.987 45 D CA 2.044 56.212 54.000 0.280 0.000 0.858 45 D CB -0.520 40.372 40.800 0.153 0.000 1.008 45 D HN 0.276 nan 8.370 nan 0.000 0.450 46 K N -0.309 120.148 120.400 0.095 0.000 2.097 46 K HA -0.208 4.112 4.320 0.000 0.000 0.214 46 K C 2.134 178.706 176.600 -0.046 0.000 1.052 46 K CA 1.866 58.168 56.287 0.025 0.000 0.932 46 K CB -0.286 32.216 32.500 0.004 0.000 0.716 46 K HN 0.090 nan 8.250 nan 0.000 0.455 47 V N 0.441 120.307 119.914 -0.080 0.000 2.261 47 V HA -0.237 3.883 4.120 0.000 0.000 0.246 47 V C 2.061 178.027 176.094 -0.212 0.000 1.047 47 V CA 2.056 64.215 62.300 -0.235 0.000 1.015 47 V CB -0.629 31.052 31.823 -0.237 0.000 0.642 47 V HN 0.338 nan 8.190 nan 0.000 0.446 48 F N 1.062 120.852 119.950 -0.267 0.000 2.269 48 F HA -0.099 4.428 4.527 0.000 0.000 0.301 48 F C 2.532 178.298 175.800 -0.057 0.000 1.082 48 F CA 1.237 59.123 58.000 -0.190 0.000 1.360 48 F CB -0.211 38.730 39.000 -0.099 0.000 1.041 48 F HN -0.042 nan 8.300 nan 0.000 0.512 49 R N 0.376 120.981 120.500 0.175 0.000 2.127 49 R HA -0.164 4.176 4.340 0.000 0.000 0.238 49 R C 1.877 178.187 176.300 0.017 0.000 1.134 49 R CA 1.667 57.843 56.100 0.128 0.000 0.975 49 R CB -0.743 29.613 30.300 0.094 0.000 0.865 49 R HN 0.487 nan 8.270 nan 0.000 0.447 50 Q N -0.760 119.002 119.800 -0.062 0.000 2.252 50 Q HA 0.198 4.538 4.340 0.000 0.000 0.195 50 Q C 2.167 178.186 176.000 0.032 0.000 0.974 50 Q CA 0.684 56.480 55.803 -0.013 0.000 0.846 50 Q CB -0.186 28.492 28.738 -0.101 0.000 0.943 50 Q HN 0.219 nan 8.270 nan 0.000 0.516 51 A N 1.289 124.065 122.820 -0.072 0.000 1.821 51 A HA -0.200 4.120 4.320 0.000 0.000 0.215 51 A C 1.607 179.015 177.584 -0.292 0.000 1.216 51 A CA 2.531 54.576 52.037 0.013 0.000 0.615 51 A CB -0.984 18.021 19.000 0.009 0.000 0.862 51 A HN 0.573 nan 8.150 nan 0.000 0.450 52 S N -0.754 114.483 115.700 -0.771 0.000 4.155 52 S HA -0.349 4.121 4.470 0.000 0.000 0.604 52 S C 0.537 174.742 174.600 -0.658 0.000 1.871 52 S CA 2.449 59.816 58.200 -1.388 0.000 4.248 52 S CB -2.013 60.511 63.200 -1.126 0.000 0.206 52 S HN 1.966 nan 8.310 nan 0.000 0.460 53 I N -1.050 119.143 120.570 -0.628 0.000 3.813 53 I HA 0.608 4.778 4.170 0.000 0.000 0.323 53 I C 0.799 176.734 176.117 -0.303 0.000 1.536 53 I CA -0.345 60.763 61.300 -0.321 0.000 1.083 53 I CB 0.466 38.375 38.000 -0.152 0.000 1.265 53 I HN 0.579 nan 8.210 nan 0.000 0.507 54 H N -0.442 118.557 119.070 -0.118 0.000 2.681 54 H HA 0.444 5.000 4.556 0.000 0.000 0.268 54 H C -0.042 174.946 175.328 -0.566 0.000 0.967 54 H CA 0.416 56.300 56.048 -0.275 0.000 1.233 54 H CB 0.417 30.035 29.762 -0.241 0.000 1.445 54 H HN 0.337 nan 8.280 nan 0.000 0.494 55 H N -0.058 119.064 119.070 0.088 0.000 2.851 55 H HA 0.267 4.823 4.556 0.000 0.000 0.372 55 H C -0.401 174.960 175.328 0.056 0.000 1.158 55 H CA -0.707 55.376 56.048 0.058 0.000 1.159 55 H CB 2.604 32.396 29.762 0.050 0.000 1.757 55 H HN -0.155 nan 8.280 nan 0.000 0.546 56 V N 3.439 123.456 119.914 0.171 0.000 2.715 56 V HA 0.035 4.155 4.120 0.000 0.000 0.299 56 V C 0.506 176.671 176.094 0.118 0.000 1.054 56 V CA 0.046 62.415 62.300 0.115 0.000 1.077 56 V CB 0.488 32.349 31.823 0.064 0.000 0.972 56 V HN 0.389 nan 8.190 nan 0.000 0.484 57 I N 3.947 124.574 120.570 0.094 0.000 2.947 57 I HA 0.471 4.641 4.170 0.000 0.000 0.314 57 I C -0.143 175.966 176.117 -0.012 0.000 1.028 57 I CA -0.337 60.998 61.300 0.059 0.000 1.077 57 I CB 1.850 39.863 38.000 0.022 0.000 1.274 57 I HN 0.237 nan 8.210 nan 0.000 0.485 58 V N 4.331 124.217 119.914 -0.047 0.000 2.409 58 V HA 0.369 4.489 4.120 0.000 0.000 0.291 58 V C -0.302 175.699 176.094 -0.154 0.000 1.020 58 V CA -0.691 61.558 62.300 -0.086 0.000 0.848 58 V CB 1.421 33.209 31.823 -0.058 0.000 0.990 58 V HN 0.358 nan 8.190 nan 0.000 0.430 59 L N 5.132 126.233 121.223 -0.204 0.000 2.302 59 L HA 0.422 4.762 4.340 0.000 0.000 0.285 59 L C 0.411 177.140 176.870 -0.235 0.000 1.090 59 L CA -0.079 54.598 54.840 -0.272 0.000 0.866 59 L CB 0.356 42.212 42.059 -0.339 0.000 1.244 59 L HN 0.701 nan 8.230 nan 0.000 0.435 60 E N 5.627 125.685 120.200 -0.236 0.000 1.932 60 E HA 0.234 4.584 4.350 0.000 0.000 0.259 60 E C -0.393 176.000 176.600 -0.345 0.000 1.099 60 E CA -0.337 55.923 56.400 -0.233 0.000 0.970 60 E CB 0.384 29.977 29.700 -0.178 0.000 1.143 60 E HN 0.514 nan 8.360 nan 0.000 0.441 61 L N -0.821 120.173 121.223 -0.380 0.000 2.395 61 L HA 0.386 4.726 4.340 0.000 0.000 0.269 61 L C -1.790 174.835 176.870 -0.408 0.000 1.133 61 L CA -2.116 52.408 54.840 -0.527 0.000 0.812 61 L CB 0.182 41.842 42.059 -0.666 0.000 1.125 61 L HN -0.026 nan 8.230 nan 0.000 0.452 62 P HA -0.249 nan 4.420 nan 0.000 0.219 62 P C 0.405 177.634 177.300 -0.119 0.000 1.153 62 P CA 1.792 64.764 63.100 -0.213 0.000 0.865 62 P CB -0.123 31.501 31.700 -0.127 0.000 0.788 63 D N -1.209 119.122 120.400 -0.116 0.000 2.841 63 D HA 0.044 4.684 4.640 0.000 0.000 0.244 63 D C 1.011 177.282 176.300 -0.049 0.000 1.228 63 D CA 0.368 54.350 54.000 -0.029 0.000 0.872 63 D CB -1.353 39.483 40.800 0.061 0.000 1.082 63 D HN 0.192 nan 8.370 nan 0.000 0.457 64 G N 0.777 109.531 108.800 -0.078 0.000 2.337 64 G HA2 -0.341 3.619 3.960 0.000 0.000 0.290 64 G HA3 -0.341 3.619 3.960 0.000 0.000 0.290 64 G C 0.138 174.994 174.900 -0.073 0.000 1.003 64 G CA 0.478 45.535 45.100 -0.072 0.000 0.825 64 G HN 0.534 nan 8.290 nan 0.000 0.509 65 Q N -1.008 118.734 119.800 -0.097 0.000 2.166 65 Q HA 0.704 5.044 4.340 0.000 0.000 0.226 65 Q C 0.273 176.211 176.000 -0.103 0.000 0.989 65 Q CA -0.107 55.646 55.803 -0.083 0.000 0.966 65 Q CB 1.755 30.451 28.738 -0.069 0.000 1.173 65 Q HN 0.376 nan 8.270 nan 0.000 0.509 66 S N 0.824 116.474 115.700 -0.083 0.000 2.777 66 S HA 0.258 4.728 4.470 0.000 0.000 0.140 66 S C -1.565 172.993 174.600 -0.069 0.000 1.233 66 S CA -0.402 57.745 58.200 -0.088 0.000 1.157 66 S CB -0.170 62.986 63.200 -0.074 0.000 1.600 66 S HN 0.355 nan 8.310 nan 0.000 0.432 67 L N 3.721 124.901 121.223 -0.072 0.000 2.417 67 L HA 0.480 4.820 4.340 0.000 0.000 0.268 67 L C -1.851 174.988 176.870 -0.051 0.000 1.158 67 L CA -1.620 53.191 54.840 -0.048 0.000 0.819 67 L CB -0.017 42.026 42.059 -0.027 0.000 1.112 67 L HN 0.329 nan 8.230 nan 0.000 0.458 68 P HA 0.099 nan 4.420 nan 0.000 0.268 68 P C -0.642 176.649 177.300 -0.015 0.000 1.541 68 P CA -0.338 62.743 63.100 -0.031 0.000 1.093 68 P CB -0.126 31.552 31.700 -0.037 0.000 1.551 69 T N 1.190 115.744 114.554 -0.001 0.000 2.912 69 T HA 0.676 5.026 4.350 0.000 0.000 0.280 69 T C -0.184 174.610 174.700 0.156 0.000 0.989 69 T CA -0.994 61.149 62.100 0.072 0.000 0.995 69 T CB 1.564 70.422 68.868 -0.016 0.000 1.077 69 T HN 0.251 nan 8.240 nan 0.000 0.531 70 L N 1.674 123.080 121.223 0.306 0.000 2.596 70 L HA 0.341 4.681 4.340 0.000 0.000 0.265 70 L C -0.838 176.284 176.870 0.421 0.000 0.962 70 L CA -1.132 53.891 54.840 0.305 0.000 0.891 70 L CB 2.051 44.245 42.059 0.225 0.000 1.248 70 L HN 0.632 nan 8.230 nan 0.000 0.410 71 V N 3.817 123.972 119.914 0.400 0.000 2.475 71 V HA -0.047 4.073 4.120 0.000 0.000 0.292 71 V C 1.086 177.307 176.094 0.211 0.000 1.003 71 V CA 0.211 62.663 62.300 0.254 0.000 1.120 71 V CB 0.676 32.674 31.823 0.292 0.000 0.937 71 V HN 0.772 nan 8.190 nan 0.000 0.476 72 R N 3.458 124.076 120.500 0.196 0.000 2.175 72 R HA 0.179 4.519 4.340 0.000 0.000 0.202 72 R C 0.686 177.067 176.300 0.134 0.000 1.018 72 R CA 0.917 57.122 56.100 0.174 0.000 1.029 72 R CB 0.242 30.632 30.300 0.151 0.000 0.959 72 R HN 0.807 nan 8.270 nan 0.000 0.480 73 Q N 0.087 119.951 119.800 0.108 0.000 2.309 73 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 73 Q C -1.862 174.163 176.000 0.043 0.000 1.040 73 Q CA -0.915 54.935 55.803 0.079 0.000 0.834 73 Q CB 2.453 31.231 28.738 0.067 0.000 1.345 73 Q HN 0.053 nan 8.270 nan 0.000 0.414 74 V N 0.972 120.906 119.914 0.033 0.000 2.668 74 V HA 0.637 4.757 4.120 0.000 0.000 0.304 74 V C -1.128 174.942 176.094 -0.039 0.000 1.071 74 V CA -1.007 61.274 62.300 -0.032 0.000 0.894 74 V CB 1.707 33.469 31.823 -0.103 0.000 1.008 74 V HN 0.723 nan 8.190 nan 0.000 0.425 75 N N 4.800 123.476 118.700 -0.040 0.000 2.498 75 N HA 0.650 5.390 4.740 0.000 0.000 0.287 75 N C -0.350 175.121 175.510 -0.066 0.000 1.097 75 N CA -0.450 52.575 53.050 -0.041 0.000 0.973 75 N CB 2.215 40.684 38.487 -0.030 0.000 1.153 75 N HN 0.732 nan 8.380 nan 0.000 0.472 76 L N 0.125 121.315 121.223 -0.056 0.000 2.472 76 L HA 0.275 4.615 4.340 0.000 0.000 0.256 76 L C 0.929 177.768 176.870 -0.051 0.000 1.111 76 L CA -0.548 54.255 54.840 -0.062 0.000 0.800 76 L CB 0.414 42.445 42.059 -0.047 0.000 1.286 76 L HN 0.472 nan 8.230 nan 0.000 0.479 77 D N -0.865 119.506 120.400 -0.049 0.000 2.395 77 D HA 0.030 4.670 4.640 0.000 0.000 0.226 77 D C 0.769 177.051 176.300 -0.030 0.000 1.146 77 D CA 0.029 54.005 54.000 -0.040 0.000 0.830 77 D CB 0.258 41.033 40.800 -0.042 0.000 0.958 77 D HN 0.409 nan 8.370 nan 0.000 0.501 78 K N -0.097 120.286 120.400 -0.028 0.000 11.238 78 K HA -0.282 4.038 4.320 0.000 0.000 0.527 78 K C 0.327 176.916 176.600 -0.018 0.000 0.396 78 K CA 1.977 58.251 56.287 -0.021 0.000 1.912 78 K CB -1.553 30.935 32.500 -0.020 0.000 0.792 78 K HN 0.491 nan 8.250 nan 0.000 1.257 79 R N 3.163 123.652 120.500 -0.018 0.000 2.202 79 R HA 0.432 4.772 4.340 0.000 0.000 0.334 79 R C 0.110 176.399 176.300 -0.018 0.000 1.036 79 R CA -0.285 55.806 56.100 -0.015 0.000 0.878 79 R CB 1.327 31.618 30.300 -0.014 0.000 1.067 79 R HN 0.301 nan 8.270 nan 0.000 0.457 80 R N 1.958 122.449 120.500 -0.015 0.000 3.584 80 R HA -0.206 4.134 4.340 0.000 0.000 0.488 80 R C 0.554 176.841 176.300 -0.020 0.000 0.869 80 R CA 1.272 57.362 56.100 -0.016 0.000 1.325 80 R CB -1.870 28.419 30.300 -0.017 0.000 2.015 80 R HN 1.124 nan 8.270 nan 0.000 0.489 81 R N -0.060 120.426 120.500 -0.023 0.000 4.004 81 R HA -0.260 4.080 4.340 0.000 0.000 0.338 81 R C 0.174 176.446 176.300 -0.048 0.000 1.238 81 R CA 2.086 58.168 56.100 -0.031 0.000 1.029 81 R CB -1.688 28.600 30.300 -0.020 0.000 1.451 81 R HN 0.429 nan 8.270 nan 0.000 0.566 82 R N 2.042 122.513 120.500 -0.048 0.000 2.486 82 R HA 0.057 4.397 4.340 0.000 0.000 0.303 82 R C -1.880 174.362 176.300 -0.096 0.000 0.958 82 R CA -0.927 55.134 56.100 -0.066 0.000 1.077 82 R CB 0.448 30.715 30.300 -0.056 0.000 0.921 82 R HN 0.071 nan 8.270 nan 0.000 0.406 83 P HA -0.060 nan 4.420 nan 0.000 0.258 83 P C -0.367 176.819 177.300 -0.190 0.000 1.187 83 P CA 0.430 63.408 63.100 -0.203 0.000 0.767 83 P CB 0.750 32.263 31.700 -0.312 0.000 0.770 84 E N 1.961 122.079 120.200 -0.137 0.000 2.013 84 E HA -0.076 4.274 4.350 0.000 0.000 0.194 84 E C 0.579 177.121 176.600 -0.096 0.000 0.973 84 E CA 0.707 57.053 56.400 -0.091 0.000 0.842 84 E CB -0.091 29.585 29.700 -0.039 0.000 0.801 84 E HN 0.570 nan 8.360 nan 0.000 0.476 85 H N 0.193 119.165 119.070 -0.163 0.000 2.533 85 H HA 0.385 4.941 4.556 0.000 0.000 0.343 85 H C -1.034 174.167 175.328 -0.213 0.000 1.160 85 H CA -0.686 55.262 56.048 -0.166 0.000 1.218 85 H CB 1.538 31.226 29.762 -0.123 0.000 1.566 85 H HN 0.008 nan 8.280 nan 0.000 0.522 86 V N 1.433 121.055 119.914 -0.487 0.000 2.709 86 V HA 0.454 4.574 4.120 0.000 0.000 0.308 86 V C -0.880 174.950 176.094 -0.439 0.000 1.062 86 V CA -0.974 61.089 62.300 -0.397 0.000 0.901 86 V CB 2.017 33.546 31.823 -0.490 0.000 1.003 86 V HN 0.634 nan 8.190 nan 0.000 0.425 87 D N 2.849 123.050 120.400 -0.330 0.000 2.252 87 D HA 0.746 5.386 4.640 0.000 0.000 0.245 87 D C -1.214 174.916 176.300 -0.283 0.000 1.009 87 D CA 0.091 53.965 54.000 -0.211 0.000 0.870 87 D CB 2.026 42.836 40.800 0.017 0.000 1.251 87 D HN 0.588 nan 8.370 nan 0.000 0.460 88 F N 1.416 121.583 119.950 0.362 0.000 2.499 88 F HA 0.317 4.844 4.527 0.000 0.000 0.333 88 F C -0.413 175.690 175.800 0.505 0.000 1.138 88 F CA -1.007 57.218 58.000 0.374 0.000 0.945 88 F CB 1.252 40.413 39.000 0.270 0.000 1.181 88 F HN 0.229 nan 8.300 nan 0.000 0.435 89 F N 5.190 125.361 119.950 0.368 0.000 2.406 89 F HA 0.398 4.925 4.527 0.000 0.000 0.358 89 F C -0.107 175.769 175.800 0.128 0.000 1.161 89 F CA -0.940 57.146 58.000 0.143 0.000 1.185 89 F CB 0.359 39.387 39.000 0.047 0.000 1.421 89 F HN 0.069 nan 8.300 nan 0.000 0.576 90 V N 6.885 126.935 119.914 0.226 0.000 2.450 90 V HA -0.065 4.055 4.120 0.000 0.000 0.281 90 V C 0.282 176.268 176.094 -0.181 0.000 1.019 90 V CA -0.201 62.126 62.300 0.044 0.000 1.062 90 V CB 0.109 31.986 31.823 0.090 0.000 0.979 90 V HN 0.468 nan 8.190 nan 0.000 0.477 91 L N 4.813 125.910 121.223 -0.211 0.000 2.395 91 L HA 0.336 4.676 4.340 0.000 0.000 0.269 91 L C 1.134 177.913 176.870 -0.151 0.000 1.133 91 L CA 0.834 55.498 54.840 -0.293 0.000 0.812 91 L CB 0.919 42.839 42.059 -0.231 0.000 1.125 91 L HN 0.666 nan 8.230 nan 0.000 0.452 92 S N 0.629 116.246 115.700 -0.137 0.000 2.582 92 S HA 0.099 4.569 4.470 0.000 0.000 0.159 92 S C 0.487 175.065 174.600 -0.037 0.000 0.918 92 S CA 0.518 58.704 58.200 -0.024 0.000 1.287 92 S CB 0.153 63.401 63.200 0.079 0.000 0.667 92 S HN 0.902 nan 8.310 nan 0.000 0.462 93 D N 0.221 120.605 120.400 -0.027 0.000 2.530 93 D HA 0.060 4.700 4.640 0.000 0.000 0.290 93 D C -0.137 176.146 176.300 -0.028 0.000 1.398 93 D CA -0.071 53.911 54.000 -0.030 0.000 0.848 93 D CB -0.381 40.407 40.800 -0.021 0.000 1.279 93 D HN 0.596 nan 8.370 nan 0.000 0.483 94 E N 1.532 121.713 120.200 -0.030 0.000 2.330 94 E HA 0.511 4.861 4.350 0.000 0.000 0.256 94 E C -2.447 174.127 176.600 -0.044 0.000 1.146 94 E CA -1.967 54.418 56.400 -0.025 0.000 0.945 94 E CB 0.462 30.158 29.700 -0.007 0.000 1.182 94 E HN -0.150 nan 8.360 nan 0.000 0.480 95 P HA 0.037 nan 4.420 nan 0.000 0.276 95 P C -0.877 176.404 177.300 -0.032 0.000 1.230 95 P CA -0.255 62.827 63.100 -0.031 0.000 0.776 95 P CB 1.292 32.981 31.700 -0.018 0.000 0.888 96 V N 3.093 122.986 119.914 -0.035 0.000 2.769 96 V HA 0.310 4.430 4.120 0.000 0.000 0.312 96 V C -0.318 175.785 176.094 0.016 0.000 1.061 96 V CA -0.894 61.403 62.300 -0.006 0.000 0.931 96 V CB 1.915 33.702 31.823 -0.060 0.000 1.010 96 V HN 0.464 nan 8.190 nan 0.000 0.433 97 E N 6.836 127.070 120.200 0.056 0.000 2.167 97 E HA 0.639 4.989 4.350 0.000 0.000 0.284 97 E C -0.586 176.000 176.600 -0.024 0.000 1.016 97 E CA -0.220 56.173 56.400 -0.013 0.000 0.817 97 E CB 1.345 31.027 29.700 -0.029 0.000 1.080 97 E HN 0.717 nan 8.360 nan 0.000 0.397 98 M N 0.328 119.869 119.600 -0.097 0.000 2.426 98 M HA 0.329 4.809 4.480 0.000 0.000 0.289 98 M C -1.602 174.617 176.300 -0.134 0.000 1.168 98 M CA -1.026 54.220 55.300 -0.091 0.000 0.933 98 M CB 1.054 33.679 32.600 0.042 0.000 1.750 98 M HN 0.129 nan 8.290 nan 0.000 0.494 99 Y N 1.373 121.698 120.300 0.041 0.000 2.632 99 Y HA 0.397 4.947 4.550 0.000 0.000 0.329 99 Y C 0.059 175.995 175.900 0.059 0.000 1.174 99 Y CA -0.081 58.048 58.100 0.049 0.000 1.469 99 Y CB 0.528 39.037 38.460 0.082 0.000 1.242 99 Y HN 0.452 nan 8.280 nan 0.000 0.540 100 V N 6.944 126.936 119.914 0.131 0.000 2.370 100 V HA 0.279 4.399 4.120 0.000 0.000 0.283 100 V C -1.900 174.191 176.094 -0.006 0.000 1.023 100 V CA -2.389 59.930 62.300 0.031 0.000 0.857 100 V CB 1.281 33.085 31.823 -0.031 0.000 0.985 100 V HN 0.618 nan 8.190 nan 0.000 0.443 101 P HA 0.068 nan 4.420 nan 0.000 0.269 101 P C -0.952 176.267 177.300 -0.135 0.000 1.205 101 P CA 0.231 63.149 63.100 -0.304 0.000 0.780 101 P CB 0.930 32.276 31.700 -0.590 0.000 0.858 102 L N 0.788 121.927 121.223 -0.141 0.000 2.341 102 L HA 0.648 4.988 4.340 0.000 0.000 0.267 102 L C 0.630 177.356 176.870 -0.239 0.000 1.009 102 L CA -0.917 53.870 54.840 -0.088 0.000 0.819 102 L CB 2.311 44.395 42.059 0.041 0.000 1.323 102 L HN 0.379 nan 8.230 nan 0.000 0.425 103 R N 1.577 122.005 120.500 -0.121 0.000 2.625 103 R HA 0.466 4.806 4.340 0.000 0.000 0.286 103 R C -1.359 174.958 176.300 0.030 0.000 1.406 103 R CA -0.432 55.576 56.100 -0.154 0.000 1.052 103 R CB 0.648 30.975 30.300 0.045 0.000 1.203 103 R HN 0.298 nan 8.270 nan 0.000 0.502 104 F N 2.188 122.155 119.950 0.028 0.000 2.352 104 F HA 0.657 5.184 4.527 0.000 0.000 0.304 104 F C 0.475 176.279 175.800 0.007 0.000 1.215 104 F CA -1.063 56.948 58.000 0.019 0.000 1.121 104 F CB 0.579 39.588 39.000 0.015 0.000 1.329 104 F HN 0.142 nan 8.300 nan 0.000 0.528 105 V N -0.589 119.455 119.914 0.215 0.000 2.971 105 V HA 0.629 4.749 4.120 0.000 0.000 0.281 105 V C -0.649 175.489 176.094 0.073 0.000 1.470 105 V CA 0.170 62.531 62.300 0.101 0.000 0.966 105 V CB 1.233 33.089 31.823 0.056 0.000 1.156 105 V HN 1.556 nan 8.190 nan 0.000 0.441 106 G N 3.470 112.300 108.800 0.050 0.000 2.674 106 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 106 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 106 G C -0.414 174.505 174.900 0.032 0.000 1.195 106 G CA -0.277 44.842 45.100 0.033 0.000 0.776 106 G HN 1.319 nan 8.290 nan 0.000 0.654 107 T N 4.990 119.556 114.554 0.020 0.000 2.961 107 T HA 0.427 4.777 4.350 0.000 0.000 0.270 107 T C -1.102 173.605 174.700 0.011 0.000 0.926 107 T CA 0.128 62.239 62.100 0.017 0.000 1.112 107 T CB 0.431 69.306 68.868 0.011 0.000 0.926 107 T HN 0.628 nan 8.240 nan 0.000 0.612 108 P HA 0.034 nan 4.420 nan 0.000 0.269 108 P C 0.651 177.950 177.300 -0.001 0.000 1.211 108 P CA -0.176 62.923 63.100 -0.000 0.000 0.781 108 P CB 0.684 32.381 31.700 -0.004 0.000 0.877 109 A N 2.290 125.106 122.820 -0.007 0.000 2.225 109 A HA -0.034 4.286 4.320 0.000 0.000 0.215 109 A C 2.237 179.819 177.584 -0.003 0.000 1.164 109 A CA 1.680 53.714 52.037 -0.005 0.000 0.710 109 A CB -1.443 17.552 19.000 -0.008 0.000 0.780 109 A HN 0.692 nan 8.150 nan 0.000 0.473 110 G N -0.402 108.396 108.800 -0.002 0.000 2.404 110 G HA2 0.143 4.103 3.960 0.000 0.000 0.214 110 G HA3 0.143 4.103 3.960 0.000 0.000 0.214 110 G C 0.867 175.770 174.900 0.005 0.000 1.189 110 G CA 0.857 45.957 45.100 0.001 0.000 0.789 110 G HN 0.297 nan 8.290 nan 0.000 0.533 111 V N -0.163 119.756 119.914 0.008 0.000 3.503 111 V HA 0.266 4.386 4.120 0.000 0.000 0.300 111 V C 1.646 177.744 176.094 0.007 0.000 1.099 111 V CA 0.038 62.344 62.300 0.010 0.000 1.117 111 V CB 1.013 32.845 31.823 0.014 0.000 1.122 111 V HN 0.553 nan 8.190 nan 0.000 0.476 112 R N 0.367 120.872 120.500 0.007 0.000 3.951 112 R HA -0.214 4.126 4.340 0.000 0.000 0.352 112 R C 0.224 176.527 176.300 0.005 0.000 1.178 112 R CA 1.161 57.265 56.100 0.006 0.000 0.949 112 R CB -1.706 28.597 30.300 0.005 0.000 1.452 112 R HN 1.295 nan 8.270 nan 0.000 0.540 113 A N -2.087 120.736 122.820 0.005 0.000 2.502 113 A HA 0.482 4.802 4.320 0.000 0.000 0.253 113 A C 1.261 178.849 177.584 0.006 0.000 0.938 113 A CA 0.933 52.973 52.037 0.005 0.000 1.086 113 A CB 0.158 19.160 19.000 0.004 0.000 1.176 113 A HN 1.111 nan 8.150 nan 0.000 0.499 114 G N -0.287 108.517 108.800 0.007 0.000 2.257 114 G HA2 -0.075 3.885 3.960 0.000 0.000 0.267 114 G HA3 -0.075 3.885 3.960 0.000 0.000 0.267 114 G C 1.277 176.184 174.900 0.011 0.000 0.984 114 G CA 0.694 45.799 45.100 0.009 0.000 0.626 114 G HN 1.943 nan 8.290 nan 0.000 0.540 115 G N -1.059 107.748 108.800 0.010 0.000 2.818 115 G HA2 0.430 4.390 3.960 0.000 0.000 0.235 115 G HA3 0.430 4.390 3.960 0.000 0.000 0.235 115 G C -0.017 174.893 174.900 0.017 0.000 1.244 115 G CA 0.578 45.685 45.100 0.012 0.000 0.853 115 G HN 1.210 nan 8.290 nan 0.000 0.596 116 V N 2.234 122.160 119.914 0.019 0.000 2.409 116 V HA 0.167 4.287 4.120 0.000 0.000 0.290 116 V C 0.098 176.212 176.094 0.033 0.000 1.017 116 V CA -0.752 61.563 62.300 0.026 0.000 0.841 116 V CB 1.468 33.306 31.823 0.025 0.000 1.003 116 V HN 0.696 nan 8.190 nan 0.000 0.426 117 L N 4.817 126.067 121.223 0.044 0.000 2.451 117 L HA 0.218 4.558 4.340 0.000 0.000 0.272 117 L C 0.794 177.710 176.870 0.077 0.000 1.258 117 L CA 0.777 55.652 54.840 0.059 0.000 1.132 117 L CB -0.108 42.002 42.059 0.086 0.000 1.361 117 L HN 0.802 nan 8.230 nan 0.000 0.438 118 Q N 3.611 123.447 119.800 0.060 0.000 2.301 118 Q HA 0.008 4.348 4.340 0.000 0.000 0.262 118 Q C 0.113 176.174 176.000 0.101 0.000 1.168 118 Q CA 0.007 55.851 55.803 0.069 0.000 0.908 118 Q CB 0.422 29.189 28.738 0.048 0.000 1.348 118 Q HN 0.675 nan 8.270 nan 0.000 0.441 119 E N 6.032 126.324 120.200 0.154 0.000 2.323 119 E HA -0.060 4.290 4.350 0.000 0.000 0.313 119 E C 0.647 177.372 176.600 0.209 0.000 1.236 119 E CA -0.195 56.362 56.400 0.261 0.000 1.333 119 E CB -0.162 29.719 29.700 0.301 0.000 1.138 119 E HN 0.701 nan 8.360 nan 0.000 0.492 120 I N 0.351 121.010 120.570 0.148 0.000 2.576 120 I HA -0.293 3.877 4.170 0.000 0.000 0.263 120 I C 0.751 176.967 176.117 0.166 0.000 1.183 120 I CA 1.692 63.060 61.300 0.114 0.000 1.432 120 I CB -1.044 37.008 38.000 0.087 0.000 1.100 120 I HN 0.622 nan 8.210 nan 0.000 0.452 121 H N 0.174 119.334 119.070 0.151 0.000 3.068 121 H HA 0.162 4.718 4.556 0.000 0.000 0.231 121 H C 0.423 175.886 175.328 0.225 0.000 1.339 121 H CA -0.414 55.726 56.048 0.154 0.000 1.433 121 H CB 0.293 30.137 29.762 0.137 0.000 2.168 121 H HN 0.179 nan 8.280 nan 0.000 0.623 122 R N 0.929 121.621 120.500 0.320 0.000 4.624 122 R HA 0.208 4.548 4.340 0.000 0.000 0.214 122 R C -1.010 175.336 176.300 0.077 0.000 2.026 122 R CA 0.129 56.331 56.100 0.170 0.000 1.676 122 R CB -0.380 29.936 30.300 0.026 0.000 1.291 122 R HN 0.221 nan 8.270 nan 0.000 0.739 123 D N 0.719 121.182 120.400 0.106 0.000 2.602 123 D HA 0.241 4.881 4.640 0.000 0.000 0.215 123 D C -1.206 175.116 176.300 0.037 0.000 1.148 123 D CA -0.538 53.510 54.000 0.079 0.000 0.764 123 D CB 1.324 42.189 40.800 0.109 0.000 2.364 123 D HN 0.380 nan 8.370 nan 0.000 0.484 124 I N -0.403 120.236 120.570 0.114 0.000 2.769 124 I HA 0.699 4.869 4.170 0.000 0.000 0.298 124 I C -1.487 174.719 176.117 0.148 0.000 1.128 124 I CA -1.287 60.069 61.300 0.092 0.000 1.031 124 I CB 1.780 39.738 38.000 -0.071 0.000 1.235 124 I HN 0.293 nan 8.210 nan 0.000 0.423 125 L N 6.759 127.945 121.223 -0.062 0.000 2.326 125 L HA 0.775 5.115 4.340 0.000 0.000 0.278 125 L C -0.330 176.414 176.870 -0.211 0.000 1.092 125 L CA 0.036 54.593 54.840 -0.471 0.000 0.810 125 L CB 1.367 42.930 42.059 -0.826 0.000 1.153 125 L HN 0.675 nan 8.230 nan 0.000 0.439 126 V N 1.763 121.568 119.914 -0.182 0.000 3.206 126 V HA 0.652 4.772 4.120 0.000 0.000 0.305 126 V C -1.018 175.023 176.094 -0.088 0.000 1.257 126 V CA -1.120 61.120 62.300 -0.101 0.000 1.057 126 V CB 1.768 33.552 31.823 -0.065 0.000 1.075 126 V HN 0.856 nan 8.190 nan 0.000 0.443 127 K N 0.940 121.305 120.400 -0.058 0.000 2.274 127 K HA 0.865 5.185 4.320 0.000 0.000 0.262 127 K C -1.549 175.030 176.600 -0.035 0.000 0.961 127 K CA -0.555 55.706 56.287 -0.043 0.000 0.833 127 K CB 1.812 34.292 32.500 -0.033 0.000 1.102 127 K HN 1.028 nan 8.250 nan 0.000 0.436 128 V N 2.415 122.309 119.914 -0.033 0.000 3.236 128 V HA 0.375 4.495 4.120 0.000 0.000 0.287 128 V C -1.461 174.612 176.094 -0.035 0.000 1.491 128 V CA -0.532 61.748 62.300 -0.032 0.000 1.037 128 V CB 2.390 34.192 31.823 -0.035 0.000 1.160 128 V HN 0.995 nan 8.190 nan 0.000 0.453 129 S N 3.853 119.531 115.700 -0.036 0.000 2.722 129 S HA 0.651 5.121 4.470 0.000 0.000 0.292 129 S C -2.197 172.378 174.600 -0.042 0.000 1.135 129 S CA -1.257 56.918 58.200 -0.043 0.000 1.003 129 S CB 1.454 64.631 63.200 -0.037 0.000 1.067 129 S HN 0.629 nan 8.310 nan 0.000 0.546 130 P HA -0.153 nan 4.420 nan 0.000 0.221 130 P C 1.256 178.535 177.300 -0.034 0.000 1.140 130 P CA 1.182 64.257 63.100 -0.042 0.000 0.797 130 P CB 0.016 31.687 31.700 -0.048 0.000 0.756 131 R N -1.172 119.308 120.500 -0.032 0.000 2.062 131 R HA -0.012 4.328 4.340 0.000 0.000 0.231 131 R C 0.388 176.671 176.300 -0.029 0.000 1.136 131 R CA 0.955 57.037 56.100 -0.029 0.000 0.948 131 R CB -0.402 29.881 30.300 -0.027 0.000 0.845 131 R HN 0.283 nan 8.270 nan 0.000 0.430 132 N N 1.254 119.935 118.700 -0.030 0.000 2.437 132 N HA 0.168 4.908 4.740 0.000 0.000 0.259 132 N C -0.607 174.884 175.510 -0.030 0.000 0.983 132 N CA 0.035 53.065 53.050 -0.032 0.000 0.937 132 N CB 1.724 40.191 38.487 -0.034 0.000 1.122 132 N HN 0.048 nan 8.380 nan 0.000 0.499 133 I N 3.534 124.090 120.570 -0.024 0.000 2.925 133 I HA 0.202 4.372 4.170 0.000 0.000 0.296 133 I C -1.568 174.550 176.117 0.002 0.000 1.413 133 I CA -1.608 59.691 61.300 -0.002 0.000 0.932 133 I CB -0.139 37.884 38.000 0.039 0.000 1.873 133 I HN 0.224 nan 8.210 nan 0.000 0.619 134 P HA 0.180 nan 4.420 nan 0.000 0.314 134 P C 0.013 177.251 177.300 -0.103 0.000 1.376 134 P CA 0.429 63.468 63.100 -0.103 0.000 0.821 134 P CB 1.503 33.135 31.700 -0.112 0.000 1.691 135 E N -3.692 116.358 120.200 -0.249 0.000 1.894 135 E HA 0.168 4.518 4.350 0.000 0.000 0.215 135 E C -0.672 175.697 176.600 -0.385 0.000 1.642 135 E CA -0.731 55.497 56.400 -0.287 0.000 1.032 135 E CB -0.188 29.235 29.700 -0.461 0.000 1.625 135 E HN 0.314 nan 8.360 nan 0.000 0.591 136 F N 1.842 121.786 119.950 -0.009 0.000 1.955 136 F HA -0.082 4.445 4.527 0.000 0.000 0.234 136 F C 0.189 175.975 175.800 -0.023 0.000 1.161 136 F CA -0.122 57.851 58.000 -0.046 0.000 0.654 136 F CB -1.080 37.894 39.000 -0.044 0.000 0.799 136 F HN 0.107 nan 8.300 nan 0.000 0.482 137 I N 2.852 123.439 120.570 0.028 0.000 2.725 137 I HA -0.049 4.122 4.170 0.000 0.000 0.296 137 I C 0.940 177.138 176.117 0.134 0.000 1.155 137 I CA -0.128 61.199 61.300 0.045 0.000 1.450 137 I CB -1.305 36.705 38.000 0.018 0.000 1.478 137 I HN 0.577 nan 8.210 nan 0.000 0.642 138 E N 4.296 124.602 120.200 0.177 0.000 2.437 138 E HA 0.173 4.523 4.350 0.000 0.000 0.263 138 E C -0.577 176.127 176.600 0.173 0.000 1.030 138 E CA 0.086 56.599 56.400 0.188 0.000 0.934 138 E CB 1.083 30.886 29.700 0.172 0.000 0.943 138 E HN 0.288 nan 8.360 nan 0.000 0.444 139 V N 2.667 122.715 119.914 0.224 0.000 2.488 139 V HA -0.007 4.113 4.120 0.000 0.000 0.293 139 V C -0.259 175.900 176.094 0.108 0.000 1.027 139 V CA -0.807 61.585 62.300 0.153 0.000 0.862 139 V CB 1.417 33.338 31.823 0.164 0.000 1.008 139 V HN 0.775 nan 8.190 nan 0.000 0.428 140 D N 2.963 123.393 120.400 0.050 0.000 2.417 140 D HA -0.104 4.536 4.640 0.000 0.000 0.253 140 D C 0.480 176.784 176.300 0.008 0.000 1.171 140 D CA 0.054 54.072 54.000 0.031 0.000 0.984 140 D CB -0.436 40.371 40.800 0.012 0.000 0.893 140 D HN 0.285 nan 8.370 nan 0.000 0.516 141 V N 0.637 120.552 119.914 0.001 0.000 2.725 141 V HA -0.099 4.021 4.120 0.000 0.000 0.283 141 V C 1.338 177.429 176.094 -0.005 0.000 0.977 141 V CA 1.346 63.623 62.300 -0.038 0.000 1.184 141 V CB -0.238 31.565 31.823 -0.033 0.000 0.863 141 V HN 0.550 nan 8.190 nan 0.000 0.459 142 S N 3.271 118.957 115.700 -0.022 0.000 2.501 142 S HA 0.115 4.585 4.470 0.000 0.000 0.250 142 S C 1.431 176.019 174.600 -0.020 0.000 0.959 142 S CA 0.524 58.718 58.200 -0.011 0.000 1.250 142 S CB -0.200 62.998 63.200 -0.002 0.000 0.933 142 S HN 0.830 nan 8.310 nan 0.000 0.420 143 G N 2.990 111.772 108.800 -0.031 0.000 3.452 143 G HA2 0.381 4.341 3.960 0.000 0.000 0.258 143 G HA3 0.381 4.341 3.960 0.000 0.000 0.258 143 G C -0.277 174.597 174.900 -0.043 0.000 1.305 143 G CA -0.005 45.075 45.100 -0.033 0.000 1.514 143 G HN 0.355 nan 8.290 nan 0.000 0.593 144 L N 0.937 122.136 121.223 -0.040 0.000 2.276 144 L HA 0.448 4.788 4.340 0.000 0.000 0.286 144 L C -0.230 176.625 176.870 -0.026 0.000 1.024 144 L CA -0.884 53.930 54.840 -0.044 0.000 0.826 144 L CB 1.019 43.047 42.059 -0.051 0.000 1.211 144 L HN 0.150 nan 8.230 nan 0.000 0.422 145 E N 3.189 123.375 120.200 -0.024 0.000 2.216 145 E HA 0.312 4.662 4.350 0.000 0.000 0.279 145 E C 0.249 176.843 176.600 -0.010 0.000 0.997 145 E CA -0.622 55.769 56.400 -0.014 0.000 0.817 145 E CB 1.103 30.796 29.700 -0.012 0.000 1.096 145 E HN 0.446 nan 8.360 nan 0.000 0.393 146 I N 2.508 123.075 120.570 -0.005 0.000 3.115 146 I HA 0.187 4.357 4.170 0.000 0.000 0.298 146 I C 0.745 176.862 176.117 0.000 0.000 1.162 146 I CA 0.867 62.166 61.300 -0.001 0.000 1.648 146 I CB -0.823 37.178 38.000 0.002 0.000 1.551 146 I HN 0.667 nan 8.210 nan 0.000 0.764 147 G N 4.255 113.055 108.800 -0.000 0.000 3.578 147 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 147 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 147 G C -0.334 174.569 174.900 0.005 0.000 0.933 147 G CA 0.128 45.230 45.100 0.003 0.000 0.847 147 G HN 0.756 nan 8.290 nan 0.000 0.612 148 D N 0.217 120.615 120.400 -0.003 0.000 2.712 148 D HA 0.799 5.439 4.640 0.000 0.000 0.252 148 D C 0.026 176.314 176.300 -0.019 0.000 1.123 148 D CA -0.147 53.850 54.000 -0.005 0.000 1.109 148 D CB 1.434 42.223 40.800 -0.019 0.000 1.313 148 D HN 0.822 nan 8.370 nan 0.000 0.629 149 S N -1.061 114.611 115.700 -0.046 0.000 2.558 149 S HA 0.445 4.915 4.470 0.000 0.000 0.277 149 S C -0.869 173.560 174.600 -0.286 0.000 1.143 149 S CA -1.210 56.937 58.200 -0.089 0.000 0.865 149 S CB 0.232 63.444 63.200 0.019 0.000 1.102 149 S HN 0.994 nan 8.310 nan 0.000 0.454 150 L N 1.183 122.222 121.223 -0.306 0.000 2.334 150 L HA 0.987 5.327 4.340 0.000 0.000 0.277 150 L C -0.369 176.277 176.870 -0.373 0.000 1.075 150 L CA -0.562 54.019 54.840 -0.432 0.000 0.804 150 L CB 0.451 42.344 42.059 -0.276 0.000 1.174 150 L HN 1.092 nan 8.230 nan 0.000 0.438 151 H N 1.908 120.956 119.070 -0.037 0.000 3.110 151 H HA 0.881 5.437 4.556 0.000 0.000 0.277 151 H C 0.295 175.624 175.328 0.002 0.000 1.571 151 H CA -0.383 55.659 56.048 -0.009 0.000 1.206 151 H CB 0.076 29.845 29.762 0.012 0.000 1.852 151 H HN 1.075 nan 8.280 nan 0.000 0.629 152 A N -0.048 122.916 122.820 0.239 0.000 5.695 152 A HA -0.271 4.049 4.320 0.000 0.000 0.297 152 A C 1.349 178.981 177.584 0.080 0.000 1.947 152 A CA 1.963 54.081 52.037 0.134 0.000 0.717 152 A CB -2.102 16.983 19.000 0.141 0.000 1.252 152 A HN 1.416 nan 8.150 nan 0.000 0.378 153 S N 0.302 116.036 115.700 0.057 0.000 2.573 153 S HA 0.318 4.788 4.470 0.000 0.000 0.244 153 S C -0.104 174.510 174.600 0.024 0.000 0.984 153 S CA 0.731 58.950 58.200 0.032 0.000 1.001 153 S CB -0.728 62.486 63.200 0.023 0.000 0.788 153 S HN 0.481 nan 8.310 nan 0.000 0.456 154 D N 2.984 123.397 120.400 0.023 0.000 2.941 154 D HA 0.195 4.835 4.640 0.000 0.000 0.236 154 D C 0.339 176.634 176.300 -0.009 0.000 1.147 154 D CA 0.318 54.319 54.000 0.001 0.000 0.975 154 D CB -0.475 40.312 40.800 -0.022 0.000 1.162 154 D HN 0.634 nan 8.370 nan 0.000 0.444 155 L N -3.642 117.585 121.223 0.006 0.000 2.322 155 L HA 0.527 4.867 4.340 0.000 0.000 0.252 155 L C 0.059 176.940 176.870 0.017 0.000 1.055 155 L CA -1.374 53.474 54.840 0.013 0.000 0.849 155 L CB 1.864 43.941 42.059 0.030 0.000 1.446 155 L HN -0.390 nan 8.230 nan 0.000 0.416 156 K N 2.314 122.730 120.400 0.026 0.000 2.121 156 K HA 0.313 4.633 4.320 0.000 0.000 0.235 156 K C -0.672 175.939 176.600 0.018 0.000 1.200 156 K CA -0.403 55.898 56.287 0.023 0.000 1.115 156 K CB -0.596 31.924 32.500 0.033 0.000 1.474 156 K HN 0.628 nan 8.250 nan 0.000 0.295 157 L N 1.681 122.910 121.223 0.010 0.000 2.328 157 L HA 0.468 4.808 4.340 0.000 0.000 0.280 157 L C -2.309 174.557 176.870 -0.006 0.000 1.111 157 L CA -2.291 52.549 54.840 0.001 0.000 0.909 157 L CB 0.007 42.065 42.059 -0.000 0.000 1.277 157 L HN 0.181 nan 8.230 nan 0.000 0.433 158 P HA -0.007 nan 4.420 nan 0.000 0.259 158 P C -2.235 175.055 177.300 -0.016 0.000 1.155 158 P CA -0.166 62.924 63.100 -0.016 0.000 0.759 158 P CB -0.138 31.545 31.700 -0.028 0.000 0.753 159 P HA 0.022 nan 4.420 nan 0.000 0.267 159 P C 1.095 178.384 177.300 -0.017 0.000 1.201 159 P CA 1.287 64.379 63.100 -0.013 0.000 0.775 159 P CB 0.260 31.954 31.700 -0.010 0.000 0.854 160 G N 0.089 108.879 108.800 -0.017 0.000 2.213 160 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 160 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 160 G C -0.050 174.836 174.900 -0.023 0.000 0.991 160 G CA -0.018 45.071 45.100 -0.019 0.000 0.629 160 G HN 0.525 nan 8.290 nan 0.000 0.517 161 V N 3.303 123.204 119.914 -0.023 0.000 2.313 161 V HA 0.396 4.516 4.120 0.000 0.000 0.262 161 V C 0.177 176.257 176.094 -0.023 0.000 1.011 161 V CA -0.579 61.705 62.300 -0.027 0.000 0.858 161 V CB 1.119 32.922 31.823 -0.032 0.000 1.104 161 V HN 0.510 nan 8.190 nan 0.000 0.456 162 E N 4.756 124.943 120.200 -0.022 0.000 2.338 162 E HA 0.315 4.665 4.350 0.000 0.000 0.272 162 E C 0.407 176.992 176.600 -0.024 0.000 1.029 162 E CA -0.491 55.898 56.400 -0.018 0.000 0.872 162 E CB 2.011 31.702 29.700 -0.015 0.000 1.015 162 E HN 0.602 nan 8.360 nan 0.000 0.417 163 L N 0.224 121.435 121.223 -0.020 0.000 2.264 163 L HA 0.426 4.766 4.340 0.000 0.000 0.187 163 L C 0.366 177.215 176.870 -0.035 0.000 1.080 163 L CA -0.008 54.817 54.840 -0.026 0.000 0.886 163 L CB -0.121 41.931 42.059 -0.012 0.000 1.271 163 L HN 0.626 nan 8.230 nan 0.000 0.552 164 A N -0.368 122.430 122.820 -0.038 0.000 3.024 164 A HA 0.623 4.943 4.320 0.000 0.000 0.251 164 A C -0.509 177.061 177.584 -0.024 0.000 1.267 164 A CA -0.255 51.757 52.037 -0.043 0.000 1.050 164 A CB -0.257 18.693 19.000 -0.082 0.000 1.400 164 A HN 0.494 nan 8.150 nan 0.000 0.756 165 V N -0.520 119.396 119.914 0.003 0.000 4.087 165 V HA 0.467 4.587 4.120 0.000 0.000 0.307 165 V C 1.774 177.886 176.094 0.030 0.000 1.472 165 V CA 0.219 62.540 62.300 0.034 0.000 0.924 165 V CB 1.103 32.956 31.823 0.051 0.000 1.193 165 V HN 0.636 nan 8.190 nan 0.000 0.472 166 S N 1.253 116.976 115.700 0.038 0.000 2.336 166 S HA 0.113 4.583 4.470 0.000 0.000 0.216 166 S C -1.044 173.567 174.600 0.019 0.000 1.032 166 S CA 0.826 59.041 58.200 0.024 0.000 0.973 166 S CB -1.561 61.651 63.200 0.020 0.000 0.888 166 S HN 0.762 nan 8.310 nan 0.000 0.455 167 P HA 0.646 nan 4.420 nan 0.000 0.310 167 P C -0.158 177.158 177.300 0.027 0.000 1.309 167 P CA -0.076 63.046 63.100 0.037 0.000 0.769 167 P CB 1.378 33.104 31.700 0.043 0.000 1.327 168 E N -2.658 117.563 120.200 0.036 0.000 2.448 168 E HA -0.104 4.246 4.350 0.000 0.000 0.267 168 E C -0.273 176.303 176.600 -0.039 0.000 0.472 168 E CA 0.152 56.527 56.400 -0.042 0.000 1.180 168 E CB -1.850 27.792 29.700 -0.097 0.000 3.942 168 E HN 0.389 nan 8.360 nan 0.000 0.504 169 E N 2.565 122.799 120.200 0.056 0.000 2.468 169 E HA -0.039 4.311 4.350 0.000 0.000 0.236 169 E C -0.650 176.061 176.600 0.186 0.000 1.240 169 E CA 1.262 57.736 56.400 0.123 0.000 0.965 169 E CB -0.750 29.087 29.700 0.227 0.000 1.087 169 E HN 0.250 nan 8.360 nan 0.000 0.470 170 T N 3.462 118.081 114.554 0.109 0.000 2.276 170 T HA -0.123 4.227 4.350 0.000 0.000 0.202 170 T C 1.271 176.101 174.700 0.217 0.000 1.117 170 T CA 0.175 62.384 62.100 0.183 0.000 1.808 170 T CB -0.451 68.481 68.868 0.106 0.000 1.045 170 T HN 0.362 nan 8.240 nan 0.000 0.441 171 I N 0.160 120.857 120.570 0.212 0.000 3.875 171 I HA 0.683 4.853 4.170 0.000 0.000 0.329 171 I C 0.796 176.960 176.117 0.078 0.000 1.295 171 I CA -0.601 60.818 61.300 0.198 0.000 1.129 171 I CB -0.674 37.396 38.000 0.117 0.000 1.008 171 I HN 0.743 nan 8.210 nan 0.000 0.413 172 A N 0.291 123.127 122.820 0.026 0.000 2.597 172 A HA 0.837 5.157 4.320 0.000 0.000 0.302 172 A C -1.373 176.184 177.584 -0.044 0.000 0.942 172 A CA -0.248 51.758 52.037 -0.052 0.000 0.665 172 A CB -0.265 18.535 19.000 -0.334 0.000 1.293 172 A HN 1.163 nan 8.150 nan 0.000 0.415 173 A N 0.109 122.917 122.820 -0.019 0.000 2.594 173 A HA 0.732 5.052 4.320 0.000 0.000 0.296 173 A C -1.445 176.138 177.584 -0.001 0.000 1.061 173 A CA -0.228 51.803 52.037 -0.010 0.000 0.689 173 A CB 1.280 20.292 19.000 0.020 0.000 1.280 173 A HN 1.950 nan 8.150 nan 0.000 0.406 174 V N 2.571 122.481 119.914 -0.006 0.000 2.333 174 V HA 0.491 4.611 4.120 0.000 0.000 0.274 174 V C 0.406 176.505 176.094 0.008 0.000 1.028 174 V CA -0.103 62.199 62.300 0.003 0.000 0.851 174 V CB 1.101 32.921 31.823 -0.004 0.000 1.000 174 V HN 1.283 nan 8.190 nan 0.000 0.456 175 V N 6.221 126.143 119.914 0.014 0.000 2.973 175 V HA 0.752 4.872 4.120 0.000 0.000 0.314 175 V C -2.193 173.909 176.094 0.012 0.000 1.066 175 V CA -2.005 60.303 62.300 0.014 0.000 1.021 175 V CB 1.716 33.549 31.823 0.017 0.000 1.076 175 V HN 0.676 nan 8.190 nan 0.000 0.462 176 P HA 0.325 nan 4.420 nan 0.000 0.274 176 P C -2.440 174.867 177.300 0.011 0.000 1.260 176 P CA -1.040 62.065 63.100 0.010 0.000 0.793 176 P CB -0.342 31.363 31.700 0.008 0.000 1.048 177 P HA -0.075 nan 4.420 nan 0.000 0.304 177 P C 0.479 177.785 177.300 0.010 0.000 1.332 177 P CA 0.799 63.905 63.100 0.010 0.000 0.807 177 P CB 0.334 32.039 31.700 0.008 0.000 1.545 178 E N -2.114 118.091 120.200 0.009 0.000 2.665 178 E HA 0.035 4.386 4.350 0.000 0.000 0.225 178 E C -0.303 176.301 176.600 0.007 0.000 0.922 178 E CA -0.160 56.245 56.400 0.009 0.000 1.242 178 E CB -0.314 29.392 29.700 0.009 0.000 1.197 178 E HN 0.496 nan 8.360 nan 0.000 0.581 179 D N 0.601 121.005 120.400 0.007 0.000 3.857 179 D HA -0.191 4.449 4.640 0.000 0.000 0.083 179 D C 0.932 177.235 176.300 0.005 0.000 0.896 179 D CA 0.676 54.679 54.000 0.006 0.000 0.442 179 D CB 0.781 41.584 40.800 0.005 0.000 0.971 179 D HN 0.054 nan 8.370 nan 0.000 0.469 180 V N 3.672 123.589 119.914 0.005 0.000 2.358 180 V HA -0.183 3.937 4.120 0.000 0.000 0.246 180 V C 1.203 177.299 176.094 0.004 0.000 1.047 180 V CA 1.775 64.077 62.300 0.004 0.000 1.035 180 V CB -0.430 31.395 31.823 0.004 0.000 0.658 180 V HN 0.583 nan 8.190 nan 0.000 0.452 181 E N 2.158 122.360 120.200 0.004 0.000 1.954 181 E HA 0.079 4.429 4.350 0.000 0.000 0.272 181 E C -0.129 176.474 176.600 0.004 0.000 1.170 181 E CA 0.532 56.934 56.400 0.003 0.000 1.101 181 E CB -0.483 29.219 29.700 0.003 0.000 1.076 181 E HN 0.509 nan 8.360 nan 0.000 0.449 182 K N 2.001 122.403 120.400 0.003 0.000 2.651 182 K HA 0.292 4.612 4.320 0.000 0.000 0.259 182 K C 0.220 176.822 176.600 0.003 0.000 1.017 182 K CA -0.186 56.103 56.287 0.003 0.000 0.897 182 K CB 1.092 33.594 32.500 0.004 0.000 1.262 182 K HN 0.127 nan 8.250 nan 0.000 0.460 183 L N 0.713 121.938 121.223 0.003 0.000 3.503 183 L HA 0.273 4.613 4.340 0.000 0.000 0.327 183 L C 0.593 177.465 176.870 0.002 0.000 1.108 183 L CA -0.314 54.527 54.840 0.002 0.000 1.214 183 L CB 0.724 42.785 42.059 0.002 0.000 1.806 183 L HN 0.597 nan 8.230 nan 0.000 0.610 184 A N 1.748 124.570 122.820 0.002 0.000 2.522 184 A HA -0.142 4.178 4.320 0.000 0.000 0.275 184 A C 1.217 178.802 177.584 0.002 0.000 1.058 184 A CA 1.212 53.250 52.037 0.002 0.000 0.880 184 A CB -0.296 18.705 19.000 0.002 0.000 0.946 184 A HN 0.550 nan 8.150 nan 0.000 0.526 185 E N 1.504 121.705 120.200 0.002 0.000 2.399 185 E HA 0.039 4.389 4.350 0.000 0.000 0.206 185 E C 0.332 176.933 176.600 0.002 0.000 0.812 185 E CA -0.013 56.388 56.400 0.002 0.000 1.138 185 E CB 0.210 29.911 29.700 0.002 0.000 1.140 185 E HN 0.799 nan 8.360 nan 0.000 0.536 186 E N 0.000 120.201 120.200 0.001 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.001 0.000 0.976 186 E CB 0.000 29.701 29.700 0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440