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 3ohz_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 0.000 175.848 175.900 -0.087 0.000 1.272 3 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 3 Y CB 0.000 38.421 38.460 -0.064 0.000 1.050 4 R N 3.095 123.633 120.500 0.063 0.000 2.873 4 R HA 0.808 5.148 4.340 -0.000 0.000 0.264 4 R C -1.613 174.674 176.300 -0.022 0.000 1.026 4 R CA -1.288 54.802 56.100 -0.016 0.000 1.002 4 R CB 2.935 33.211 30.300 -0.040 0.000 1.174 4 R HN 0.600 nan 8.270 nan 0.000 0.488 5 L N 1.978 123.158 121.223 -0.071 0.000 2.641 5 L HA 0.307 4.647 4.340 -0.000 0.000 0.261 5 L C -1.186 175.627 176.870 -0.096 0.000 0.926 5 L CA -0.821 53.988 54.840 -0.053 0.000 0.917 5 L CB 2.243 44.276 42.059 -0.043 0.000 1.361 5 L HN 0.512 nan 8.230 nan 0.000 0.417 6 K N 2.457 122.810 120.400 -0.078 0.000 2.494 6 K HA 0.454 4.774 4.320 -0.000 0.000 0.273 6 K C -0.206 176.251 176.600 -0.238 0.000 0.970 6 K CA 0.742 56.897 56.287 -0.220 0.000 0.963 6 K CB 0.598 33.008 32.500 -0.151 0.000 0.913 6 K HN 0.627 nan 8.250 nan 0.000 0.502 7 A N 2.623 125.133 122.820 -0.517 0.000 2.513 7 A HA 0.407 4.727 4.320 -0.000 0.000 0.285 7 A C -1.763 175.502 177.584 -0.533 0.000 1.047 7 A CA -0.845 51.003 52.037 -0.315 0.000 0.864 7 A CB 0.239 19.157 19.000 -0.138 0.000 1.373 7 A HN 0.488 nan 8.150 nan 0.000 0.403 8 Y N 0.329 120.373 120.300 -0.426 0.000 2.376 8 Y HA 0.501 5.051 4.550 -0.000 0.000 0.325 8 Y C 0.268 175.924 175.900 -0.406 0.000 1.199 8 Y CA -0.910 56.873 58.100 -0.529 0.000 1.206 8 Y CB 0.744 38.838 38.460 -0.610 0.000 1.229 8 Y HN 0.578 nan 8.280 nan 0.000 0.480 9 Y N 1.931 122.202 120.300 -0.049 0.000 2.359 9 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 9 Y C 0.789 176.807 175.900 0.197 0.000 1.058 9 Y CA -0.775 57.359 58.100 0.056 0.000 1.244 9 Y CB 0.747 39.250 38.460 0.072 0.000 1.187 9 Y HN 0.380 nan 8.280 nan 0.000 0.510 10 R N 2.837 123.584 120.500 0.411 0.000 2.265 10 R HA 0.059 4.399 4.340 -0.000 0.000 0.314 10 R C -0.148 176.296 176.300 0.240 0.000 1.053 10 R CA -0.305 56.047 56.100 0.420 0.000 0.931 10 R CB 0.850 31.384 30.300 0.389 0.000 1.024 10 R HN 0.764 nan 8.270 nan 0.000 0.457 11 E N 1.877 122.201 120.200 0.206 0.000 2.489 11 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 11 E C 0.518 177.171 176.600 0.089 0.000 1.057 11 E CA 0.628 57.108 56.400 0.134 0.000 0.866 11 E CB 0.632 30.407 29.700 0.124 0.000 0.916 11 E HN 0.932 nan 8.360 nan 0.000 0.500 12 G N 1.211 110.065 108.800 0.090 0.000 2.638 12 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.269 12 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.269 12 G C -0.596 174.327 174.900 0.039 0.000 1.141 12 G CA -0.386 44.750 45.100 0.059 0.000 1.081 12 G HN 0.170 nan 8.290 nan 0.000 0.527 13 E N 0.608 120.827 120.200 0.031 0.000 2.528 13 E HA 0.397 4.747 4.350 -0.000 0.000 0.277 13 E C -0.001 176.591 176.600 -0.013 0.000 0.980 13 E CA -0.956 55.449 56.400 0.008 0.000 0.796 13 E CB 0.797 30.502 29.700 0.009 0.000 1.427 13 E HN 0.514 nan 8.360 nan 0.000 0.394 14 K N 1.696 122.089 120.400 -0.012 0.000 5.349 14 K HA -0.164 4.156 4.320 -0.000 0.000 0.360 14 K C -2.373 174.208 176.600 -0.032 0.000 0.960 14 K CA -0.120 56.153 56.287 -0.023 0.000 1.134 14 K CB -0.685 31.799 32.500 -0.028 0.000 1.782 14 K HN 0.330 nan 8.250 nan 0.000 0.408 15 P HA -0.271 nan 4.420 nan 0.000 0.217 15 P C 1.402 178.681 177.300 -0.035 0.000 1.148 15 P CA 1.848 64.936 63.100 -0.019 0.000 0.828 15 P CB 0.143 31.840 31.700 -0.006 0.000 0.783 16 S N -0.492 115.188 115.700 -0.034 0.000 2.382 16 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 16 S C 2.125 176.698 174.600 -0.045 0.000 1.027 16 S CA 1.144 59.322 58.200 -0.036 0.000 0.991 16 S CB -1.463 61.718 63.200 -0.031 0.000 0.823 16 S HN 0.133 nan 8.310 nan 0.000 0.469 17 A N 1.889 124.679 122.820 -0.050 0.000 1.902 17 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 17 A C 2.163 179.694 177.584 -0.088 0.000 1.181 17 A CA 1.423 53.424 52.037 -0.061 0.000 0.623 17 A CB -0.804 18.160 19.000 -0.059 0.000 0.818 17 A HN 0.421 nan 8.150 nan 0.000 0.443 18 L N -0.281 120.875 121.223 -0.112 0.000 1.948 18 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 18 L C 2.628 179.437 176.870 -0.102 0.000 1.074 18 L CA 2.353 57.097 54.840 -0.159 0.000 0.753 18 L CB -1.039 40.906 42.059 -0.190 0.000 0.888 18 L HN 0.356 nan 8.230 nan 0.000 0.432 19 R N -0.835 119.624 120.500 -0.068 0.000 2.170 19 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 19 R C 2.254 178.527 176.300 -0.045 0.000 1.145 19 R CA 1.413 57.483 56.100 -0.050 0.000 0.984 19 R CB -0.577 29.698 30.300 -0.042 0.000 0.869 19 R HN 0.291 nan 8.270 nan 0.000 0.455 20 R N 0.822 121.293 120.500 -0.048 0.000 2.092 20 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 20 R C 1.609 177.885 176.300 -0.039 0.000 1.119 20 R CA 1.385 57.461 56.100 -0.039 0.000 0.970 20 R CB -0.115 30.162 30.300 -0.038 0.000 0.864 20 R HN 0.271 nan 8.270 nan 0.000 0.440 21 A N -0.403 122.385 122.820 -0.052 0.000 2.259 21 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 21 A C 1.215 178.777 177.584 -0.038 0.000 1.201 21 A CA 0.583 52.589 52.037 -0.051 0.000 0.824 21 A CB -0.294 18.661 19.000 -0.075 0.000 0.838 21 A HN 0.604 nan 8.150 nan 0.000 0.485 22 G N -0.858 107.924 108.800 -0.029 0.000 2.157 22 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.248 22 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.248 22 G C 0.273 175.179 174.900 0.009 0.000 0.979 22 G CA 0.467 45.563 45.100 -0.007 0.000 0.650 22 G HN 0.415 nan 8.290 nan 0.000 0.529 23 K N -0.608 119.783 120.400 -0.015 0.000 2.179 23 K HA 0.817 5.137 4.320 -0.000 0.000 0.238 23 K C -0.094 176.517 176.600 0.018 0.000 1.033 23 K CA -1.099 55.203 56.287 0.023 0.000 0.926 23 K CB 1.237 33.680 32.500 -0.095 0.000 1.151 23 K HN 0.680 nan 8.250 nan 0.000 0.492 24 L N 2.255 123.524 121.223 0.077 0.000 2.568 24 L HA 0.339 4.679 4.340 -0.000 0.000 0.262 24 L C -2.684 174.233 176.870 0.078 0.000 0.980 24 L CA -1.688 53.156 54.840 0.007 0.000 0.882 24 L CB 1.682 43.674 42.059 -0.112 0.000 1.198 24 L HN 0.318 nan 8.230 nan 0.000 0.425 25 P HA 0.496 nan 4.420 nan 0.000 0.270 25 P C -0.176 177.152 177.300 0.047 0.000 1.227 25 P CA 0.305 63.499 63.100 0.156 0.000 0.788 25 P CB 1.276 33.069 31.700 0.155 0.000 0.926 26 G N -1.426 107.401 108.800 0.044 0.000 2.342 26 G HA2 0.454 4.414 3.960 -0.000 0.000 0.297 26 G HA3 0.454 4.414 3.960 -0.000 0.000 0.297 26 G C -2.119 172.779 174.900 -0.004 0.000 1.313 26 G CA -0.334 44.562 45.100 -0.339 0.000 0.830 26 G HN 0.566 nan 8.290 nan 0.000 0.506 27 V N 0.402 120.322 119.914 0.009 0.000 3.012 27 V HA 0.789 4.909 4.120 -0.000 0.000 0.307 27 V C -0.710 175.600 176.094 0.360 0.000 1.166 27 V CA -0.760 61.681 62.300 0.234 0.000 0.974 27 V CB 2.112 34.097 31.823 0.270 0.000 1.040 27 V HN 1.132 nan 8.190 nan 0.000 0.428 28 M N 5.860 125.688 119.600 0.379 0.000 2.383 28 M HA 0.877 5.357 4.480 -0.000 0.000 0.325 28 M C -1.342 175.196 176.300 0.397 0.000 1.092 28 M CA -0.481 55.038 55.300 0.365 0.000 0.961 28 M CB 1.853 34.627 32.600 0.290 0.000 1.672 28 M HN 0.684 nan 8.290 nan 0.000 0.438 29 Y N 0.075 120.515 120.300 0.233 0.000 2.592 29 Y HA 0.829 5.379 4.550 -0.000 0.000 0.334 29 Y C -1.688 174.409 175.900 0.329 0.000 1.136 29 Y CA -1.131 57.095 58.100 0.209 0.000 1.042 29 Y CB 1.186 39.736 38.460 0.150 0.000 1.325 29 Y HN 0.972 nan 8.280 nan 0.000 0.457 30 N N 0.742 119.657 118.700 0.359 0.000 3.106 30 N HA 0.234 4.974 4.740 -0.000 0.000 0.253 30 N C 0.171 175.830 175.510 0.248 0.000 1.506 30 N CA -0.829 52.461 53.050 0.400 0.000 0.876 30 N CB 1.397 40.001 38.487 0.194 0.000 1.452 30 N HN 0.938 nan 8.380 nan 0.000 0.542 31 R N -0.611 119.971 120.500 0.136 0.000 2.228 31 R HA -0.206 4.134 4.340 -0.000 0.000 0.259 31 R C 0.367 176.512 176.300 -0.258 0.000 1.183 31 R CA 2.015 58.040 56.100 -0.126 0.000 1.002 31 R CB -0.355 29.759 30.300 -0.309 0.000 0.879 31 R HN 0.639 nan 8.270 nan 0.000 0.467 32 H N -1.715 117.421 119.070 0.110 0.000 2.788 32 H HA 0.156 4.712 4.556 -0.000 0.000 0.262 32 H C -0.109 175.267 175.328 0.080 0.000 0.968 32 H CA 0.041 56.135 56.048 0.077 0.000 1.218 32 H CB 0.512 30.307 29.762 0.054 0.000 1.443 32 H HN 0.134 nan 8.280 nan 0.000 0.478 33 L N 1.656 123.005 121.223 0.210 0.000 2.362 33 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 33 L C -0.724 176.256 176.870 0.183 0.000 1.002 33 L CA -0.503 54.435 54.840 0.163 0.000 0.818 33 L CB 2.108 44.253 42.059 0.142 0.000 1.298 33 L HN -0.023 nan 8.230 nan 0.000 0.420 34 N N 4.309 123.093 118.700 0.140 0.000 2.577 34 N HA 0.384 5.124 4.740 -0.000 0.000 0.275 34 N C -1.537 174.031 175.510 0.096 0.000 1.091 34 N CA -0.457 52.688 53.050 0.159 0.000 0.843 34 N CB 1.387 39.939 38.487 0.108 0.000 1.295 34 N HN 0.587 nan 8.380 nan 0.000 0.530 35 R N 2.485 123.054 120.500 0.115 0.000 2.534 35 R HA 0.305 4.645 4.340 -0.000 0.000 0.301 35 R C -0.439 175.909 176.300 0.080 0.000 0.961 35 R CA -0.619 55.493 56.100 0.021 0.000 0.871 35 R CB 1.967 32.223 30.300 -0.074 0.000 1.170 35 R HN 0.415 nan 8.270 nan 0.000 0.446 36 K N 2.703 123.129 120.400 0.044 0.000 2.349 36 K HA 0.231 4.551 4.320 -0.000 0.000 0.288 36 K C 0.092 176.796 176.600 0.173 0.000 1.058 36 K CA -0.095 56.262 56.287 0.117 0.000 0.953 36 K CB 0.678 33.237 32.500 0.099 0.000 0.997 36 K HN 0.322 nan 8.250 nan 0.000 0.477 37 V N 1.860 121.919 119.914 0.241 0.000 3.204 37 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 37 V C -1.213 175.109 176.094 0.380 0.000 1.324 37 V CA -1.195 61.281 62.300 0.293 0.000 1.042 37 V CB 1.208 33.205 31.823 0.291 0.000 1.167 37 V HN 0.789 nan 8.190 nan 0.000 0.478 38 Y N -0.848 119.610 120.300 0.263 0.000 2.380 38 Y HA 0.698 5.248 4.550 -0.000 0.000 0.320 38 Y C -1.167 174.913 175.900 0.300 0.000 1.272 38 Y CA -0.847 57.388 58.100 0.224 0.000 1.165 38 Y CB 0.260 38.821 38.460 0.168 0.000 1.319 38 Y HN 0.978 nan 8.280 nan 0.000 0.443 39 V N -0.001 120.177 119.914 0.441 0.000 3.406 39 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 39 V C -0.636 175.714 176.094 0.427 0.000 1.136 39 V CA -0.401 62.154 62.300 0.426 0.000 1.011 39 V CB 1.949 34.079 31.823 0.511 0.000 1.221 39 V HN 0.950 nan 8.190 nan 0.000 0.454 40 D N -0.115 120.503 120.400 0.364 0.000 2.193 40 D HA 0.306 4.946 4.640 -0.000 0.000 0.244 40 D C 0.906 177.344 176.300 0.230 0.000 1.064 40 D CA -0.233 53.925 54.000 0.263 0.000 0.845 40 D CB 1.813 42.745 40.800 0.220 0.000 1.148 40 D HN 0.687 nan 8.370 nan 0.000 0.464 41 L N 3.837 125.145 121.223 0.142 0.000 1.951 41 L HA -0.248 4.092 4.340 -0.000 0.000 0.222 41 L C 2.564 179.526 176.870 0.153 0.000 1.078 41 L CA 1.652 56.549 54.840 0.095 0.000 0.778 41 L CB -0.422 41.654 42.059 0.028 0.000 0.893 41 L HN 0.431 nan 8.230 nan 0.000 0.436 42 V N -0.249 119.737 119.914 0.120 0.000 2.250 42 V HA -0.394 3.726 4.120 -0.000 0.000 0.250 42 V C 2.255 178.442 176.094 0.156 0.000 1.060 42 V CA 2.509 64.880 62.300 0.118 0.000 1.030 42 V CB -0.400 31.476 31.823 0.088 0.000 0.643 42 V HN 0.602 nan 8.190 nan 0.000 0.445 43 E N -0.697 119.607 120.200 0.173 0.000 2.013 43 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 43 E C 2.033 178.779 176.600 0.245 0.000 1.018 43 E CA 1.986 58.499 56.400 0.188 0.000 0.834 43 E CB -0.515 29.304 29.700 0.199 0.000 0.770 43 E HN 0.715 nan 8.360 nan 0.000 0.459 44 F N 2.619 122.655 119.950 0.144 0.000 2.063 44 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 44 F C 2.027 177.931 175.800 0.173 0.000 1.105 44 F CA 2.208 60.315 58.000 0.180 0.000 1.215 44 F CB -0.488 38.622 39.000 0.183 0.000 0.972 44 F HN 0.081 nan 8.300 nan 0.000 0.483 45 D N 0.344 121.077 120.400 0.555 0.000 2.137 45 D HA -0.276 4.364 4.640 -0.000 0.000 0.189 45 D C 2.147 178.593 176.300 0.243 0.000 0.998 45 D CA 2.316 56.555 54.000 0.398 0.000 0.839 45 D CB -0.213 40.720 40.800 0.222 0.000 0.962 45 D HN 0.383 nan 8.370 nan 0.000 0.446 46 K N 0.058 120.559 120.400 0.169 0.000 2.032 46 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 46 K C 2.328 178.973 176.600 0.074 0.000 1.054 46 K CA 1.741 58.097 56.287 0.114 0.000 0.941 46 K CB -0.500 32.060 32.500 0.100 0.000 0.720 46 K HN 0.123 nan 8.250 nan 0.000 0.449 47 V N 1.040 120.975 119.914 0.034 0.000 2.231 47 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 47 V C 2.103 178.099 176.094 -0.164 0.000 1.054 47 V CA 2.162 64.408 62.300 -0.090 0.000 1.015 47 V CB -0.593 31.145 31.823 -0.141 0.000 0.638 47 V HN 0.232 nan 8.190 nan 0.000 0.444 48 F N 0.982 120.775 119.950 -0.261 0.000 2.134 48 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 48 F C 2.627 178.395 175.800 -0.053 0.000 1.097 48 F CA 1.464 59.343 58.000 -0.203 0.000 1.264 48 F CB -0.401 38.526 39.000 -0.122 0.000 1.001 48 F HN -0.039 nan 8.300 nan 0.000 0.479 49 R N 0.422 121.120 120.500 0.330 0.000 2.112 49 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 49 R C 2.098 178.472 176.300 0.125 0.000 1.137 49 R CA 2.290 58.535 56.100 0.242 0.000 0.944 49 R CB -1.170 29.224 30.300 0.155 0.000 0.857 49 R HN 0.465 nan 8.270 nan 0.000 0.435 50 Q N -0.564 119.247 119.800 0.019 0.000 2.013 50 Q HA 0.084 4.423 4.340 -0.000 0.000 0.195 50 Q C 2.291 178.214 176.000 -0.128 0.000 0.974 50 Q CA 1.039 56.826 55.803 -0.027 0.000 0.826 50 Q CB -0.287 28.440 28.738 -0.019 0.000 0.895 50 Q HN 0.339 nan 8.270 nan 0.000 0.448 51 A N 0.815 123.344 122.820 -0.484 0.000 1.859 51 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 51 A C 1.376 178.817 177.584 -0.239 0.000 1.209 51 A CA 1.757 53.432 52.037 -0.604 0.000 0.639 51 A CB -0.968 17.514 19.000 -0.863 0.000 0.835 51 A HN 0.412 nan 8.150 nan 0.000 0.450 52 S N -1.746 113.619 115.700 -0.558 0.000 3.643 52 S HA -0.245 4.225 4.470 -0.000 0.000 0.630 52 S C 0.133 174.197 174.600 -0.893 0.000 2.469 52 S CA 1.284 58.951 58.200 -0.889 0.000 3.568 52 S CB -1.791 61.326 63.200 -0.137 0.000 0.271 52 S HN 1.776 nan 8.310 nan 0.000 1.199 53 I N 0.043 120.208 120.570 -0.674 0.000 2.905 53 I HA 0.568 4.738 4.170 -0.000 0.000 0.297 53 I C 0.263 175.956 176.117 -0.706 0.000 1.358 53 I CA -0.666 60.327 61.300 -0.512 0.000 0.975 53 I CB 0.193 37.989 38.000 -0.340 0.000 1.857 53 I HN 0.634 nan 8.210 nan 0.000 0.612 54 H N 0.396 119.279 119.070 -0.312 0.000 3.329 54 H HA 0.304 4.860 4.556 -0.000 0.000 0.234 54 H C 0.048 175.143 175.328 -0.388 0.000 0.957 54 H CA -0.103 55.721 56.048 -0.374 0.000 1.066 54 H CB 0.905 30.311 29.762 -0.594 0.000 1.435 54 H HN 0.508 nan 8.280 nan 0.000 0.513 55 H N 1.085 120.213 119.070 0.096 0.000 2.567 55 H HA 0.333 4.889 4.556 -0.000 0.000 0.345 55 H C 0.282 175.637 175.328 0.045 0.000 1.169 55 H CA -0.705 55.403 56.048 0.101 0.000 1.227 55 H CB 2.125 31.996 29.762 0.182 0.000 1.607 55 H HN -0.160 nan 8.280 nan 0.000 0.534 56 V N 2.598 122.631 119.914 0.199 0.000 3.051 56 V HA 0.099 4.219 4.120 -0.000 0.000 0.306 56 V C 0.773 176.918 176.094 0.086 0.000 1.083 56 V CA -0.073 62.279 62.300 0.088 0.000 1.104 56 V CB 0.628 32.480 31.823 0.049 0.000 1.027 56 V HN 0.477 nan 8.190 nan 0.000 0.483 57 I N 2.518 123.079 120.570 -0.016 0.000 2.582 57 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 57 I C -0.859 175.178 176.117 -0.132 0.000 1.066 57 I CA -0.687 60.572 61.300 -0.068 0.000 1.053 57 I CB 2.017 39.913 38.000 -0.173 0.000 1.241 57 I HN 0.213 nan 8.210 nan 0.000 0.421 58 V N 6.451 126.297 119.914 -0.114 0.000 2.370 58 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 58 V C 0.113 176.101 176.094 -0.177 0.000 1.023 58 V CA -0.526 61.693 62.300 -0.135 0.000 0.857 58 V CB 1.713 33.478 31.823 -0.095 0.000 0.985 58 V HN 0.447 nan 8.190 nan 0.000 0.443 59 L N 5.146 126.237 121.223 -0.220 0.000 2.259 59 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 59 L C 0.432 177.184 176.870 -0.197 0.000 1.051 59 L CA -0.197 54.495 54.840 -0.247 0.000 0.824 59 L CB 0.657 42.529 42.059 -0.312 0.000 1.206 59 L HN 0.646 nan 8.230 nan 0.000 0.429 60 E N 5.240 125.320 120.200 -0.200 0.000 2.129 60 E HA 0.345 4.695 4.350 -0.000 0.000 0.283 60 E C -0.718 175.707 176.600 -0.291 0.000 1.080 60 E CA -0.224 56.055 56.400 -0.203 0.000 0.867 60 E CB 1.005 30.602 29.700 -0.171 0.000 1.056 60 E HN 0.470 nan 8.360 nan 0.000 0.404 61 L N 4.124 125.181 121.223 -0.277 0.000 2.352 61 L HA 0.282 4.622 4.340 -0.000 0.000 0.269 61 L C -1.528 175.116 176.870 -0.376 0.000 1.034 61 L CA -2.349 52.253 54.840 -0.397 0.000 0.806 61 L CB 0.775 42.604 42.059 -0.383 0.000 1.244 61 L HN 0.239 nan 8.230 nan 0.000 0.447 62 P HA -0.176 nan 4.420 nan 0.000 0.218 62 P C -0.323 176.863 177.300 -0.189 0.000 1.147 62 P CA 1.465 64.397 63.100 -0.281 0.000 0.827 62 P CB 0.098 31.634 31.700 -0.274 0.000 0.778 63 D N -1.798 118.477 120.400 -0.209 0.000 2.483 63 D HA 0.318 4.958 4.640 -0.000 0.000 0.281 63 D C 1.485 177.731 176.300 -0.090 0.000 1.174 63 D CA 0.201 54.136 54.000 -0.107 0.000 0.938 63 D CB 0.185 40.950 40.800 -0.057 0.000 1.002 63 D HN 0.013 nan 8.370 nan 0.000 0.501 64 G N 2.125 110.872 108.800 -0.088 0.000 5.001 64 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.306 64 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.306 64 G C 0.427 175.275 174.900 -0.086 0.000 1.491 64 G CA 0.182 45.238 45.100 -0.073 0.000 1.324 64 G HN 0.522 nan 8.290 nan 0.000 0.829 65 Q N 0.389 120.146 119.800 -0.072 0.000 3.035 65 Q HA -0.029 4.311 4.340 -0.000 0.000 0.296 65 Q C 0.398 176.346 176.000 -0.087 0.000 1.660 65 Q CA 1.730 57.493 55.803 -0.068 0.000 0.519 65 Q CB -0.613 28.087 28.738 -0.063 0.000 1.221 65 Q HN 1.727 nan 8.270 nan 0.000 0.547 66 S N 0.759 116.414 115.700 -0.074 0.000 2.440 66 S HA 0.443 4.913 4.470 -0.000 0.000 0.142 66 S C -0.544 174.006 174.600 -0.083 0.000 1.578 66 S CA -0.859 57.288 58.200 -0.087 0.000 1.260 66 S CB 0.167 63.320 63.200 -0.079 0.000 1.407 66 S HN 0.327 nan 8.310 nan 0.000 0.392 67 L N 3.257 124.427 121.223 -0.088 0.000 2.360 67 L HA 0.433 4.773 4.340 -0.000 0.000 0.276 67 L C -2.159 174.640 176.870 -0.118 0.000 1.121 67 L CA -1.478 53.309 54.840 -0.088 0.000 0.845 67 L CB -0.116 41.902 42.059 -0.068 0.000 1.143 67 L HN 0.302 nan 8.230 nan 0.000 0.452 68 P HA 0.202 nan 4.420 nan 0.000 0.286 68 P C -0.717 176.498 177.300 -0.143 0.000 1.321 68 P CA -0.320 62.711 63.100 -0.115 0.000 0.790 68 P CB 0.809 32.451 31.700 -0.096 0.000 0.897 69 T N 1.473 115.937 114.554 -0.150 0.000 2.887 69 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 69 T C -0.394 174.269 174.700 -0.061 0.000 1.087 69 T CA -0.918 61.099 62.100 -0.139 0.000 1.009 69 T CB 1.275 70.048 68.868 -0.159 0.000 1.203 69 T HN 0.139 nan 8.240 nan 0.000 0.518 70 L N 0.668 121.914 121.223 0.038 0.000 2.323 70 L HA 0.664 5.004 4.340 -0.000 0.000 0.265 70 L C -0.753 176.289 176.870 0.286 0.000 1.012 70 L CA -1.568 53.345 54.840 0.121 0.000 0.820 70 L CB 2.522 44.651 42.059 0.117 0.000 1.334 70 L HN 0.528 nan 8.230 nan 0.000 0.427 71 V N 2.452 122.510 119.914 0.240 0.000 2.368 71 V HA 0.287 4.407 4.120 -0.000 0.000 0.266 71 V C 0.943 177.129 176.094 0.153 0.000 1.045 71 V CA -0.478 61.975 62.300 0.255 0.000 0.899 71 V CB 0.979 32.949 31.823 0.246 0.000 1.006 71 V HN 0.703 nan 8.190 nan 0.000 0.470 72 R N 2.843 123.427 120.500 0.141 0.000 2.080 72 R HA 0.109 4.449 4.340 -0.000 0.000 0.222 72 R C 0.684 177.042 176.300 0.098 0.000 1.107 72 R CA 0.812 56.978 56.100 0.110 0.000 0.980 72 R CB 0.331 30.673 30.300 0.069 0.000 0.879 72 R HN 0.939 nan 8.270 nan 0.000 0.439 73 Q N -1.033 118.829 119.800 0.103 0.000 2.522 73 Q HA 0.383 4.723 4.340 -0.000 0.000 0.285 73 Q C -1.773 174.273 176.000 0.078 0.000 0.982 73 Q CA -0.743 55.113 55.803 0.089 0.000 0.805 73 Q CB 2.161 30.947 28.738 0.079 0.000 1.457 73 Q HN -0.153 nan 8.270 nan 0.000 0.394 74 V N 2.314 122.263 119.914 0.057 0.000 2.525 74 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 74 V C -1.014 175.072 176.094 -0.013 0.000 1.034 74 V CA -0.963 61.337 62.300 -0.000 0.000 0.863 74 V CB 1.639 33.426 31.823 -0.059 0.000 0.999 74 V HN 0.727 nan 8.190 nan 0.000 0.423 75 N N 4.477 123.182 118.700 0.008 0.000 2.488 75 N HA 0.569 5.309 4.740 -0.000 0.000 0.274 75 N C -0.611 174.870 175.510 -0.048 0.000 1.111 75 N CA -0.166 52.879 53.050 -0.009 0.000 0.974 75 N CB 1.563 40.055 38.487 0.008 0.000 1.089 75 N HN 0.586 nan 8.380 nan 0.000 0.465 76 L N 0.595 121.786 121.223 -0.052 0.000 2.352 76 L HA 0.284 4.624 4.340 -0.000 0.000 0.269 76 L C 0.870 177.709 176.870 -0.052 0.000 1.034 76 L CA -0.613 54.189 54.840 -0.063 0.000 0.806 76 L CB 1.173 43.196 42.059 -0.060 0.000 1.244 76 L HN 0.422 nan 8.230 nan 0.000 0.447 77 D N 0.528 120.896 120.400 -0.054 0.000 2.336 77 D HA 0.017 4.657 4.640 -0.000 0.000 0.228 77 D C 0.884 177.161 176.300 -0.038 0.000 1.120 77 D CA 0.176 54.149 54.000 -0.045 0.000 0.839 77 D CB 0.273 41.045 40.800 -0.046 0.000 0.932 77 D HN 0.382 nan 8.370 nan 0.000 0.509 78 K N -0.131 120.247 120.400 -0.036 0.000 10.859 78 K HA -0.268 4.052 4.320 -0.000 0.000 0.526 78 K C 0.239 176.823 176.600 -0.027 0.000 0.383 78 K CA 1.823 58.092 56.287 -0.030 0.000 1.942 78 K CB -1.514 30.969 32.500 -0.029 0.000 0.770 78 K HN 0.430 nan 8.250 nan 0.000 1.211 79 R N 3.901 124.386 120.500 -0.026 0.000 2.288 79 R HA 0.242 4.582 4.340 -0.000 0.000 0.330 79 R C -0.209 176.077 176.300 -0.024 0.000 1.069 79 R CA -0.237 55.849 56.100 -0.023 0.000 0.941 79 R CB 0.254 30.541 30.300 -0.021 0.000 0.998 79 R HN 0.183 nan 8.270 nan 0.000 0.452 80 R N 2.248 122.735 120.500 -0.021 0.000 2.362 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.325 80 R C -0.537 175.746 176.300 -0.028 0.000 1.082 80 R CA 0.805 56.892 56.100 -0.022 0.000 0.940 80 R CB -1.103 29.185 30.300 -0.019 0.000 2.664 80 R HN 0.898 nan 8.270 nan 0.000 0.501 81 R N 1.815 122.297 120.500 -0.029 0.000 2.763 81 R HA 0.048 4.388 4.340 -0.000 0.000 0.348 81 R C 0.426 176.697 176.300 -0.047 0.000 0.826 81 R CA 0.582 56.658 56.100 -0.039 0.000 1.109 81 R CB 0.357 30.636 30.300 -0.035 0.000 0.889 81 R HN 0.469 nan 8.270 nan 0.000 0.402 82 R N 3.609 124.074 120.500 -0.059 0.000 2.651 82 R HA 0.397 4.737 4.340 -0.000 0.000 0.278 82 R C -2.623 173.616 176.300 -0.102 0.000 1.010 82 R CA -2.375 53.681 56.100 -0.074 0.000 0.896 82 R CB 2.143 32.408 30.300 -0.058 0.000 1.211 82 R HN 0.397 nan 8.270 nan 0.000 0.456 83 P HA 0.019 nan 4.420 nan 0.000 0.268 83 P C -0.552 176.662 177.300 -0.143 0.000 1.205 83 P CA 0.138 63.123 63.100 -0.193 0.000 0.771 83 P CB 0.980 32.477 31.700 -0.339 0.000 0.858 84 E N 0.459 120.597 120.200 -0.103 0.000 2.290 84 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 84 E C 0.358 176.975 176.600 0.028 0.000 0.948 84 E CA 0.908 57.281 56.400 -0.045 0.000 0.895 84 E CB 0.283 29.964 29.700 -0.032 0.000 0.865 84 E HN 0.638 nan 8.360 nan 0.000 0.486 85 H N -0.853 118.123 119.070 -0.156 0.000 3.003 85 H HA 0.098 4.654 4.556 -0.000 0.000 0.288 85 H C -1.565 173.671 175.328 -0.154 0.000 1.152 85 H CA -0.381 55.588 56.048 -0.131 0.000 1.625 85 H CB 0.015 29.735 29.762 -0.070 0.000 2.121 85 H HN -0.161 nan 8.280 nan 0.000 0.483 86 V N 2.065 121.620 119.914 -0.598 0.000 2.667 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 86 V C -0.282 175.425 176.094 -0.645 0.000 1.048 86 V CA -0.806 61.188 62.300 -0.511 0.000 0.928 86 V CB 1.686 33.200 31.823 -0.516 0.000 1.004 86 V HN 0.722 nan 8.190 nan 0.000 0.444 87 D N 1.930 122.164 120.400 -0.277 0.000 2.217 87 D HA 0.608 5.248 4.640 -0.000 0.000 0.243 87 D C -1.044 175.200 176.300 -0.092 0.000 1.054 87 D CA -0.292 53.699 54.000 -0.015 0.000 0.838 87 D CB 1.392 42.463 40.800 0.452 0.000 1.162 87 D HN 0.446 nan 8.370 nan 0.000 0.472 88 F N 1.387 121.395 119.950 0.096 0.000 2.411 88 F HA 0.311 4.838 4.527 -0.000 0.000 0.352 88 F C -0.283 175.435 175.800 -0.136 0.000 1.123 88 F CA -1.335 56.678 58.000 0.022 0.000 1.044 88 F CB 1.166 40.202 39.000 0.059 0.000 1.135 88 F HN 0.298 nan 8.300 nan 0.000 0.461 89 F N 5.373 125.265 119.950 -0.096 0.000 2.390 89 F HA 0.453 4.980 4.527 -0.000 0.000 0.361 89 F C -0.434 175.299 175.800 -0.113 0.000 1.124 89 F CA -1.041 56.791 58.000 -0.280 0.000 1.149 89 F CB 0.620 39.506 39.000 -0.190 0.000 1.160 89 F HN 0.019 nan 8.300 nan 0.000 0.501 90 V N 7.934 127.733 119.914 -0.191 0.000 2.415 90 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 90 V C 0.412 176.195 176.094 -0.518 0.000 1.042 90 V CA -0.350 61.792 62.300 -0.263 0.000 1.000 90 V CB 0.411 32.185 31.823 -0.082 0.000 1.015 90 V HN 0.633 nan 8.190 nan 0.000 0.478 91 L N 4.173 125.123 121.223 -0.454 0.000 2.436 91 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 91 L C 1.139 177.869 176.870 -0.234 0.000 1.168 91 L CA 0.576 55.159 54.840 -0.429 0.000 0.815 91 L CB 1.056 42.947 42.059 -0.280 0.000 1.109 91 L HN 0.719 nan 8.230 nan 0.000 0.462 92 S N -0.129 115.465 115.700 -0.177 0.000 3.064 92 S HA 0.205 4.675 4.470 -0.000 0.000 0.170 92 S C -0.092 174.472 174.600 -0.060 0.000 0.713 92 S CA 0.326 58.478 58.200 -0.080 0.000 0.891 92 S CB 0.379 63.567 63.200 -0.019 0.000 0.772 92 S HN 0.933 nan 8.310 nan 0.000 0.701 93 D N -1.121 119.257 120.400 -0.037 0.000 2.148 93 D HA 0.056 4.696 4.640 -0.000 0.000 0.577 93 D C -0.566 175.727 176.300 -0.011 0.000 0.879 93 D CA -0.277 53.707 54.000 -0.026 0.000 1.108 93 D CB -0.492 40.296 40.800 -0.020 0.000 1.442 93 D HN 0.066 nan 8.370 nan 0.000 0.437 94 E N 2.890 123.091 120.200 0.002 0.000 2.502 94 E HA 0.086 4.436 4.350 -0.000 0.000 0.261 94 E C -1.914 174.693 176.600 0.011 0.000 0.974 94 E CA -0.730 55.680 56.400 0.017 0.000 0.936 94 E CB 0.063 29.787 29.700 0.038 0.000 0.926 94 E HN 0.236 nan 8.360 nan 0.000 0.459 95 P HA -0.023 nan 4.420 nan 0.000 0.270 95 P C -0.271 177.049 177.300 0.032 0.000 1.221 95 P CA 0.087 63.196 63.100 0.014 0.000 0.788 95 P CB 0.648 32.355 31.700 0.012 0.000 0.904 96 V N 0.329 120.265 119.914 0.036 0.000 3.000 96 V HA 0.148 4.268 4.120 -0.000 0.000 0.300 96 V C -0.350 175.782 176.094 0.063 0.000 1.251 96 V CA -0.662 61.684 62.300 0.076 0.000 0.972 96 V CB 2.323 34.197 31.823 0.085 0.000 1.065 96 V HN 0.467 nan 8.190 nan 0.000 0.431 97 E N 4.039 124.286 120.200 0.078 0.000 2.316 97 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 97 E C -0.353 176.270 176.600 0.038 0.000 1.029 97 E CA 0.115 56.529 56.400 0.023 0.000 0.871 97 E CB 0.922 30.625 29.700 0.005 0.000 1.022 97 E HN 0.578 nan 8.360 nan 0.000 0.418 98 M N 0.736 120.318 119.600 -0.029 0.000 2.895 98 M HA 0.407 4.887 4.480 -0.000 0.000 0.271 98 M C -1.650 174.616 176.300 -0.056 0.000 1.174 98 M CA -0.941 54.370 55.300 0.017 0.000 0.816 98 M CB 1.232 33.880 32.600 0.080 0.000 1.647 98 M HN 0.205 nan 8.290 nan 0.000 0.506 99 Y N 0.399 120.716 120.300 0.030 0.000 2.308 99 Y HA 0.703 5.253 4.550 -0.000 0.000 0.329 99 Y C -0.420 175.560 175.900 0.134 0.000 1.111 99 Y CA -0.633 57.511 58.100 0.073 0.000 1.179 99 Y CB 1.882 40.383 38.460 0.069 0.000 1.201 99 Y HN 0.473 nan 8.280 nan 0.000 0.483 100 V N 6.064 126.129 119.914 0.251 0.000 2.487 100 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 100 V C -2.128 174.058 176.094 0.153 0.000 1.028 100 V CA -2.477 59.932 62.300 0.182 0.000 0.860 100 V CB 1.744 33.614 31.823 0.078 0.000 0.991 100 V HN 0.604 nan 8.190 nan 0.000 0.427 101 P HA 0.123 nan 4.420 nan 0.000 0.273 101 P C -0.923 176.387 177.300 0.016 0.000 1.248 101 P CA 0.187 63.253 63.100 -0.058 0.000 0.817 101 P CB 0.470 32.105 31.700 -0.108 0.000 0.995 102 L N -0.604 120.599 121.223 -0.034 0.000 2.472 102 L HA 0.441 4.781 4.340 -0.000 0.000 0.260 102 L C -0.004 176.727 176.870 -0.232 0.000 0.963 102 L CA -0.656 54.078 54.840 -0.177 0.000 0.829 102 L CB 2.423 44.245 42.059 -0.395 0.000 1.348 102 L HN 0.208 nan 8.230 nan 0.000 0.408 103 R N 2.281 122.608 120.500 -0.288 0.000 2.310 103 R HA 0.444 4.784 4.340 -0.000 0.000 0.324 103 R C -1.355 174.784 176.300 -0.268 0.000 0.955 103 R CA -0.516 55.430 56.100 -0.257 0.000 0.830 103 R CB 1.249 31.315 30.300 -0.390 0.000 1.154 103 R HN 0.319 nan 8.270 nan 0.000 0.458 104 F N 2.788 122.722 119.950 -0.028 0.000 2.423 104 F HA 0.145 4.672 4.527 -0.000 0.000 0.356 104 F C 0.667 176.460 175.800 -0.012 0.000 1.170 104 F CA -0.508 57.490 58.000 -0.004 0.000 1.163 104 F CB 0.874 39.878 39.000 0.007 0.000 1.318 104 F HN 0.125 nan 8.300 nan 0.000 0.569 105 V N 3.985 123.952 119.914 0.090 0.000 2.546 105 V HA 0.876 4.996 4.120 -0.000 0.000 0.284 105 V C 0.243 176.379 176.094 0.070 0.000 1.050 105 V CA 0.370 62.704 62.300 0.058 0.000 0.981 105 V CB 0.847 32.686 31.823 0.027 0.000 0.990 105 V HN 0.943 nan 8.190 nan 0.000 0.474 106 G N 4.069 112.901 108.800 0.054 0.000 2.392 106 G HA2 0.049 4.009 3.960 -0.000 0.000 0.677 106 G HA3 0.049 4.009 3.960 -0.000 0.000 0.677 106 G C -0.518 174.408 174.900 0.042 0.000 1.334 106 G CA -0.289 44.839 45.100 0.046 0.000 0.961 106 G HN 0.915 nan 8.290 nan 0.000 0.616 107 T N 3.251 117.823 114.554 0.031 0.000 3.327 107 T HA 0.537 4.887 4.350 -0.000 0.000 0.373 107 T C -2.098 172.615 174.700 0.021 0.000 1.589 107 T CA -0.634 61.480 62.100 0.024 0.000 1.497 107 T CB 1.365 70.243 68.868 0.017 0.000 1.032 107 T HN 0.637 nan 8.240 nan 0.000 0.640 108 P HA 0.201 nan 4.420 nan 0.000 0.266 108 P C 0.193 177.502 177.300 0.015 0.000 1.193 108 P CA -0.272 62.841 63.100 0.023 0.000 0.770 108 P CB 0.489 32.205 31.700 0.025 0.000 0.836 109 A N 1.913 124.742 122.820 0.014 0.000 2.587 109 A HA 0.365 4.685 4.320 -0.000 0.000 0.233 109 A C 1.213 178.802 177.584 0.009 0.000 1.049 109 A CA 0.871 52.914 52.037 0.010 0.000 0.754 109 A CB -1.224 17.782 19.000 0.010 0.000 0.977 109 A HN 1.038 nan 8.150 nan 0.000 0.509 110 G N 0.025 108.828 108.800 0.006 0.000 2.610 110 G HA2 0.223 4.183 3.960 -0.000 0.000 0.136 110 G HA3 0.223 4.183 3.960 -0.000 0.000 0.136 110 G C -0.007 174.894 174.900 0.001 0.000 1.070 110 G CA 0.254 45.356 45.100 0.003 0.000 0.812 110 G HN 2.155 nan 8.290 nan 0.000 0.495 111 V N -1.028 118.887 119.914 0.002 0.000 3.417 111 V HA 0.315 4.435 4.120 -0.000 0.000 0.196 111 V C 2.120 178.216 176.094 0.002 0.000 1.508 111 V CA 1.864 64.165 62.300 0.002 0.000 1.178 111 V CB -0.201 31.624 31.823 0.004 0.000 1.135 111 V HN 0.451 nan 8.190 nan 0.000 0.526 112 R N 2.044 122.545 120.500 0.003 0.000 2.234 112 R HA 0.151 4.491 4.340 -0.000 0.000 0.209 112 R C 1.758 178.059 176.300 0.002 0.000 1.077 112 R CA 2.600 58.702 56.100 0.003 0.000 0.866 112 R CB -1.125 29.177 30.300 0.004 0.000 0.764 112 R HN 0.553 nan 8.270 nan 0.000 0.459 113 A N -0.610 122.211 122.820 0.002 0.000 2.265 113 A HA 0.421 4.741 4.320 -0.000 0.000 0.213 113 A C 0.585 178.170 177.584 0.001 0.000 1.255 113 A CA 0.809 52.847 52.037 0.001 0.000 0.862 113 A CB -0.921 18.080 19.000 0.002 0.000 0.852 113 A HN 0.754 nan 8.150 nan 0.000 0.484 114 G N -2.537 106.263 108.800 0.000 0.000 2.280 114 G HA2 0.542 4.502 3.960 -0.000 0.000 0.277 114 G HA3 0.542 4.502 3.960 -0.000 0.000 0.277 114 G C 0.148 175.047 174.900 -0.001 0.000 1.288 114 G CA -0.040 45.059 45.100 -0.001 0.000 1.075 114 G HN 2.334 nan 8.290 nan 0.000 0.480 115 G N -2.611 106.187 108.800 -0.003 0.000 2.453 115 G HA2 0.556 4.516 3.960 -0.000 0.000 0.665 115 G HA3 0.556 4.516 3.960 -0.000 0.000 0.665 115 G C -1.254 173.641 174.900 -0.009 0.000 1.411 115 G CA 0.459 45.556 45.100 -0.004 0.000 0.889 115 G HN 1.857 nan 8.290 nan 0.000 0.651 116 V N 2.273 122.179 119.914 -0.013 0.000 2.711 116 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 116 V C 0.202 176.277 176.094 -0.032 0.000 1.097 116 V CA -0.656 61.631 62.300 -0.022 0.000 0.906 116 V CB 1.704 33.514 31.823 -0.021 0.000 1.015 116 V HN 1.255 nan 8.190 nan 0.000 0.427 117 L N 4.361 125.556 121.223 -0.047 0.000 2.326 117 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 117 L C -0.056 176.750 176.870 -0.106 0.000 1.092 117 L CA 0.333 55.128 54.840 -0.075 0.000 0.810 117 L CB 1.043 43.047 42.059 -0.091 0.000 1.153 117 L HN 0.822 nan 8.230 nan 0.000 0.439 118 Q N 4.007 123.740 119.800 -0.112 0.000 2.413 118 Q HA 0.180 4.519 4.340 -0.000 0.000 0.258 118 Q C -0.605 175.299 176.000 -0.159 0.000 1.037 118 Q CA -0.584 55.155 55.803 -0.108 0.000 0.764 118 Q CB 0.937 29.640 28.738 -0.057 0.000 1.217 118 Q HN 0.784 nan 8.270 nan 0.000 0.490 119 E N 5.088 125.155 120.200 -0.222 0.000 2.214 119 E HA -0.057 4.293 4.350 -0.000 0.000 0.291 119 E C 0.413 176.978 176.600 -0.058 0.000 1.137 119 E CA -0.010 56.236 56.400 -0.256 0.000 1.175 119 E CB -0.215 29.342 29.700 -0.239 0.000 1.071 119 E HN 0.684 nan 8.360 nan 0.000 0.467 120 I N 0.930 121.491 120.570 -0.014 0.000 3.102 120 I HA -0.168 4.002 4.170 -0.000 0.000 0.278 120 I C 0.218 176.404 176.117 0.114 0.000 1.316 120 I CA 1.010 62.334 61.300 0.039 0.000 1.425 120 I CB -1.175 36.861 38.000 0.060 0.000 1.073 120 I HN 0.619 nan 8.210 nan 0.000 0.503 121 H N -0.589 118.533 119.070 0.087 0.000 3.629 121 H HA 0.143 4.699 4.556 -0.000 0.000 0.402 121 H C 0.684 176.161 175.328 0.248 0.000 1.713 121 H CA -0.405 55.739 56.048 0.160 0.000 1.641 121 H CB 0.690 30.562 29.762 0.182 0.000 2.619 121 H HN -0.109 nan 8.280 nan 0.000 0.346 122 R N 2.025 122.764 120.500 0.399 0.000 2.240 122 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 122 R C -0.766 175.728 176.300 0.324 0.000 1.011 122 R CA 1.470 57.777 56.100 0.345 0.000 1.007 122 R CB 0.355 30.783 30.300 0.212 0.000 0.911 122 R HN 0.701 nan 8.270 nan 0.000 0.468 123 D N -0.827 119.793 120.400 0.366 0.000 2.706 123 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 123 D C -0.594 175.890 176.300 0.307 0.000 1.233 123 D CA -0.779 53.384 54.000 0.273 0.000 0.768 123 D CB 0.849 41.823 40.800 0.289 0.000 1.490 123 D HN 0.111 nan 8.370 nan 0.000 0.458 124 I N -1.178 119.464 120.570 0.119 0.000 2.863 124 I HA 0.649 4.819 4.170 -0.000 0.000 0.311 124 I C -1.269 174.808 176.117 -0.066 0.000 1.026 124 I CA -1.371 59.924 61.300 -0.008 0.000 1.077 124 I CB 1.795 39.688 38.000 -0.179 0.000 1.262 124 I HN 0.520 nan 8.210 nan 0.000 0.461 125 L N 5.794 126.851 121.223 -0.277 0.000 2.289 125 L HA 0.665 5.005 4.340 -0.000 0.000 0.285 125 L C -0.692 176.040 176.870 -0.230 0.000 1.049 125 L CA -0.621 53.919 54.840 -0.499 0.000 0.804 125 L CB 1.437 43.021 42.059 -0.792 0.000 1.195 125 L HN 0.692 nan 8.230 nan 0.000 0.428 126 V N 1.507 121.321 119.914 -0.167 0.000 3.049 126 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 126 V C -0.830 175.227 176.094 -0.061 0.000 1.148 126 V CA -1.149 61.098 62.300 -0.089 0.000 0.990 126 V CB 1.792 33.580 31.823 -0.059 0.000 1.039 126 V HN 0.758 nan 8.190 nan 0.000 0.430 127 K N 1.592 121.968 120.400 -0.039 0.000 2.143 127 K HA 0.838 5.158 4.320 -0.000 0.000 0.272 127 K C -1.369 175.224 176.600 -0.013 0.000 1.001 127 K CA -0.436 55.840 56.287 -0.019 0.000 0.915 127 K CB 1.704 34.197 32.500 -0.012 0.000 1.047 127 K HN 1.030 nan 8.250 nan 0.000 0.458 128 V N 1.737 121.649 119.914 -0.004 0.000 3.062 128 V HA 0.101 4.221 4.120 -0.000 0.000 0.261 128 V C -1.238 174.855 176.094 -0.002 0.000 1.772 128 V CA -0.709 61.588 62.300 -0.006 0.000 0.967 128 V CB 2.043 33.861 31.823 -0.009 0.000 1.331 128 V HN 0.988 nan 8.190 nan 0.000 0.459 129 S N 4.886 120.582 115.700 -0.007 0.000 2.580 129 S HA 0.473 4.942 4.470 -0.000 0.000 0.274 129 S C -1.662 172.929 174.600 -0.015 0.000 1.329 129 S CA -0.391 57.802 58.200 -0.011 0.000 1.036 129 S CB 1.544 64.736 63.200 -0.013 0.000 0.919 129 S HN 0.689 nan 8.310 nan 0.000 0.515 130 P HA -0.074 nan 4.420 nan 0.000 0.219 130 P C 0.958 178.245 177.300 -0.023 0.000 1.146 130 P CA 1.148 64.231 63.100 -0.028 0.000 0.808 130 P CB 0.047 31.718 31.700 -0.048 0.000 0.779 131 R N -0.949 119.537 120.500 -0.024 0.000 2.115 131 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 131 R C 0.530 176.816 176.300 -0.023 0.000 1.111 131 R CA 0.811 56.896 56.100 -0.024 0.000 0.976 131 R CB -0.555 29.730 30.300 -0.024 0.000 0.870 131 R HN 0.276 nan 8.270 nan 0.000 0.445 132 N N 1.178 119.865 118.700 -0.021 0.000 3.012 132 N HA 0.225 4.965 4.740 -0.000 0.000 0.270 132 N C -0.995 174.504 175.510 -0.018 0.000 1.469 132 N CA -0.030 53.006 53.050 -0.023 0.000 0.928 132 N CB 1.097 39.568 38.487 -0.026 0.000 1.219 132 N HN 0.072 nan 8.380 nan 0.000 0.492 133 I N 2.784 123.349 120.570 -0.009 0.000 2.347 133 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 133 I C -1.801 174.321 176.117 0.009 0.000 1.058 133 I CA -1.726 59.580 61.300 0.010 0.000 1.202 133 I CB 1.078 39.099 38.000 0.036 0.000 1.386 133 I HN -0.022 nan 8.210 nan 0.000 0.475 134 P HA 0.070 nan 4.420 nan 0.000 0.267 134 P C 0.367 177.665 177.300 -0.003 0.000 1.205 134 P CA 0.037 63.096 63.100 -0.068 0.000 0.765 134 P CB 1.042 32.683 31.700 -0.098 0.000 0.828 135 E N 1.266 121.450 120.200 -0.026 0.000 2.204 135 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 135 E C 0.392 177.174 176.600 0.303 0.000 0.990 135 E CA 1.168 57.677 56.400 0.182 0.000 0.821 135 E CB -0.147 29.661 29.700 0.180 0.000 0.750 135 E HN 0.632 nan 8.360 nan 0.000 0.477 136 F N -2.694 117.278 119.950 0.037 0.000 3.332 136 F HA 0.503 5.030 4.527 -0.000 0.000 0.327 136 F C -1.502 174.275 175.800 -0.039 0.000 1.128 136 F CA -1.305 56.690 58.000 -0.008 0.000 0.854 136 F CB 1.109 40.096 39.000 -0.022 0.000 1.500 136 F HN -0.379 nan 8.300 nan 0.000 0.485 137 I N 0.885 121.616 120.570 0.268 0.000 2.656 137 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 137 I C -1.159 175.025 176.117 0.112 0.000 1.144 137 I CA -0.680 60.677 61.300 0.095 0.000 1.038 137 I CB 2.382 40.374 38.000 -0.014 0.000 1.244 137 I HN 0.595 nan 8.210 nan 0.000 0.420 138 E N 4.268 124.515 120.200 0.078 0.000 2.301 138 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 138 E C -1.168 175.383 176.600 -0.083 0.000 1.030 138 E CA -0.562 55.850 56.400 0.020 0.000 0.852 138 E CB 2.424 32.168 29.700 0.073 0.000 1.060 138 E HN 0.197 nan 8.360 nan 0.000 0.401 139 V N 3.137 122.962 119.914 -0.147 0.000 2.378 139 V HA 0.034 4.154 4.120 -0.000 0.000 0.288 139 V C -0.303 175.798 176.094 0.012 0.000 1.016 139 V CA -0.694 61.550 62.300 -0.093 0.000 0.840 139 V CB 1.321 33.038 31.823 -0.177 0.000 0.994 139 V HN 0.646 nan 8.190 nan 0.000 0.431 140 D N 2.756 123.171 120.400 0.024 0.000 2.348 140 D HA -0.039 4.600 4.640 -0.000 0.000 0.248 140 D C 0.744 177.079 176.300 0.057 0.000 1.142 140 D CA 0.124 54.145 54.000 0.035 0.000 0.904 140 D CB -0.085 40.727 40.800 0.021 0.000 0.901 140 D HN 0.330 nan 8.370 nan 0.000 0.523 141 V N 1.508 121.480 119.914 0.097 0.000 2.484 141 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 141 V C 0.649 176.791 176.094 0.081 0.000 0.976 141 V CA 1.249 63.615 62.300 0.109 0.000 1.141 141 V CB -0.181 31.751 31.823 0.183 0.000 0.975 141 V HN 0.430 nan 8.190 nan 0.000 0.466 142 S N 3.104 118.836 115.700 0.054 0.000 2.631 142 S HA 0.219 4.689 4.470 -0.000 0.000 0.248 142 S C 0.777 175.395 174.600 0.029 0.000 0.949 142 S CA 0.216 58.440 58.200 0.040 0.000 1.470 142 S CB 0.060 63.281 63.200 0.036 0.000 1.248 142 S HN 1.178 nan 8.310 nan 0.000 0.662 143 G N 1.945 110.763 108.800 0.029 0.000 4.547 143 G HA2 0.566 4.525 3.960 -0.000 0.000 0.301 143 G HA3 0.566 4.525 3.960 -0.000 0.000 0.301 143 G C -0.699 174.214 174.900 0.022 0.000 1.240 143 G CA -0.151 44.962 45.100 0.022 0.000 0.970 143 G HN 0.247 nan 8.290 nan 0.000 0.574 144 L N 0.448 121.686 121.223 0.025 0.000 2.410 144 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 144 L C -0.509 176.373 176.870 0.020 0.000 0.983 144 L CA -0.916 53.939 54.840 0.024 0.000 0.822 144 L CB 1.845 43.924 42.059 0.033 0.000 1.285 144 L HN 0.177 nan 8.230 nan 0.000 0.409 145 E N 1.508 121.719 120.200 0.017 0.000 2.390 145 E HA 0.415 4.765 4.350 -0.000 0.000 0.249 145 E C 1.181 177.789 176.600 0.013 0.000 0.981 145 E CA -0.516 55.893 56.400 0.013 0.000 0.860 145 E CB 1.020 30.727 29.700 0.012 0.000 1.278 145 E HN 0.501 nan 8.360 nan 0.000 0.416 146 I N -1.124 119.452 120.570 0.010 0.000 2.502 146 I HA -0.093 4.077 4.170 -0.000 0.000 0.258 146 I C 1.495 177.619 176.117 0.012 0.000 1.172 146 I CA 1.781 63.086 61.300 0.009 0.000 1.430 146 I CB -0.725 37.279 38.000 0.006 0.000 1.086 146 I HN 0.410 nan 8.210 nan 0.000 0.440 147 G N 2.556 111.365 108.800 0.015 0.000 2.771 147 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 147 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 147 G C 0.681 175.596 174.900 0.025 0.000 1.331 147 G CA 1.593 46.704 45.100 0.019 0.000 0.812 147 G HN 0.690 nan 8.290 nan 0.000 0.628 148 D N -1.488 118.930 120.400 0.031 0.000 2.568 148 D HA 0.512 5.152 4.640 -0.000 0.000 0.219 148 D C -0.077 176.257 176.300 0.056 0.000 1.239 148 D CA 0.415 54.443 54.000 0.046 0.000 1.096 148 D CB 1.066 41.896 40.800 0.050 0.000 1.198 148 D HN 0.674 nan 8.370 nan 0.000 0.620 149 S N -1.293 114.454 115.700 0.078 0.000 2.683 149 S HA 0.422 4.892 4.470 -0.000 0.000 0.278 149 S C -1.022 173.650 174.600 0.120 0.000 1.059 149 S CA -1.121 57.142 58.200 0.104 0.000 0.847 149 S CB 0.798 64.076 63.200 0.130 0.000 1.078 149 S HN 0.672 nan 8.310 nan 0.000 0.456 150 L N -0.147 121.142 121.223 0.109 0.000 2.304 150 L HA 1.008 5.348 4.340 -0.000 0.000 0.268 150 L C 0.052 176.982 176.870 0.100 0.000 1.010 150 L CA -0.764 54.066 54.840 -0.016 0.000 0.813 150 L CB -0.351 41.702 42.059 -0.010 0.000 1.315 150 L HN 1.302 nan 8.230 nan 0.000 0.445 151 H N -1.990 117.119 119.070 0.065 0.000 3.075 151 H HA 0.739 5.295 4.556 -0.000 0.000 0.263 151 H C 0.347 175.699 175.328 0.038 0.000 1.549 151 H CA -0.373 55.714 56.048 0.065 0.000 1.192 151 H CB 0.110 29.915 29.762 0.071 0.000 1.898 151 H HN 1.018 nan 8.280 nan 0.000 0.696 152 A N 0.095 123.062 122.820 0.245 0.000 5.481 152 A HA -0.295 4.025 4.320 -0.000 0.000 0.318 152 A C 0.977 178.593 177.584 0.052 0.000 1.837 152 A CA 1.607 53.734 52.037 0.149 0.000 0.717 152 A CB -2.058 17.077 19.000 0.224 0.000 1.349 152 A HN 1.297 nan 8.150 nan 0.000 0.388 153 S N 1.207 116.926 115.700 0.031 0.000 3.483 153 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 153 S C -0.669 173.920 174.600 -0.019 0.000 1.289 153 S CA 0.542 58.743 58.200 0.002 0.000 0.938 153 S CB -0.975 62.227 63.200 0.003 0.000 1.453 153 S HN 0.462 nan 8.310 nan 0.000 0.494 154 D N 2.950 123.336 120.400 -0.024 0.000 2.865 154 D HA 0.313 4.953 4.640 -0.000 0.000 0.347 154 D C -0.770 175.515 176.300 -0.026 0.000 1.498 154 D CA -0.115 53.865 54.000 -0.035 0.000 0.787 154 D CB 0.439 41.204 40.800 -0.059 0.000 1.190 154 D HN 0.384 nan 8.370 nan 0.000 0.445 155 L N 0.234 121.442 121.223 -0.026 0.000 2.354 155 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 155 L C 0.503 177.354 176.870 -0.031 0.000 1.005 155 L CA -1.229 53.591 54.840 -0.033 0.000 0.819 155 L CB 2.290 44.324 42.059 -0.042 0.000 1.311 155 L HN -0.202 nan 8.230 nan 0.000 0.423 156 K N 2.928 123.309 120.400 -0.032 0.000 2.021 156 K HA 0.198 4.518 4.320 -0.000 0.000 0.238 156 K C -0.786 175.791 176.600 -0.039 0.000 1.149 156 K CA -0.106 56.162 56.287 -0.031 0.000 1.105 156 K CB -0.403 32.081 32.500 -0.028 0.000 1.246 156 K HN 0.463 nan 8.250 nan 0.000 0.307 157 L N 7.021 128.223 121.223 -0.035 0.000 2.433 157 L HA 0.202 4.542 4.340 -0.000 0.000 0.284 157 L C -1.478 175.368 176.870 -0.040 0.000 1.120 157 L CA -1.836 52.982 54.840 -0.038 0.000 0.879 157 L CB -0.035 42.005 42.059 -0.031 0.000 1.232 157 L HN 0.559 nan 8.230 nan 0.000 0.454 158 P HA 0.096 nan 4.420 nan 0.000 0.272 158 P C -2.553 174.721 177.300 -0.043 0.000 1.248 158 P CA -1.129 61.938 63.100 -0.054 0.000 0.799 158 P CB -0.510 31.146 31.700 -0.074 0.000 0.997 159 P HA 0.216 nan 4.420 nan 0.000 0.271 159 P C 0.576 177.858 177.300 -0.030 0.000 1.233 159 P CA 0.962 64.042 63.100 -0.032 0.000 0.764 159 P CB -0.187 31.494 31.700 -0.032 0.000 0.825 160 G N 1.542 110.327 108.800 -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 -0.389 174.498 174.900 -0.022 0.000 1.047 160 G CA -0.483 44.604 45.100 -0.022 0.000 0.747 160 G HN 0.539 nan 8.290 nan 0.000 0.495 161 V N 1.098 120.998 119.914 -0.024 0.000 2.577 161 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 161 V C -0.305 175.774 176.094 -0.025 0.000 1.052 161 V CA -0.376 61.909 62.300 -0.026 0.000 0.891 161 V CB 1.738 33.542 31.823 -0.031 0.000 1.017 161 V HN 0.593 nan 8.190 nan 0.000 0.436 162 E N 5.991 126.177 120.200 -0.024 0.000 2.210 162 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 162 E C -0.534 176.048 176.600 -0.030 0.000 0.883 162 E CA -0.981 55.406 56.400 -0.023 0.000 0.761 162 E CB 2.695 32.385 29.700 -0.017 0.000 1.156 162 E HN 0.663 nan 8.360 nan 0.000 0.412 163 L N 0.397 121.601 121.223 -0.031 0.000 2.385 163 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 163 L C 0.525 177.371 176.870 -0.039 0.000 1.106 163 L CA -0.583 54.232 54.840 -0.042 0.000 0.856 163 L CB 0.796 42.831 42.059 -0.040 0.000 1.186 163 L HN 0.739 nan 8.230 nan 0.000 0.453 164 A N 4.136 126.923 122.820 -0.056 0.000 2.236 164 A HA 0.328 4.648 4.320 -0.000 0.000 0.214 164 A C 0.915 178.474 177.584 -0.040 0.000 1.287 164 A CA 0.046 52.054 52.037 -0.049 0.000 0.909 164 A CB -0.611 18.349 19.000 -0.067 0.000 0.839 164 A HN 0.668 nan 8.150 nan 0.000 0.486 165 V N -1.378 118.518 119.914 -0.030 0.000 4.219 165 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 165 V C 1.919 178.024 176.094 0.018 0.000 1.240 165 V CA 0.426 62.727 62.300 0.001 0.000 0.821 165 V CB 0.211 32.034 31.823 0.001 0.000 1.250 165 V HN 0.371 nan 8.190 nan 0.000 0.428 166 S N 0.947 116.670 115.700 0.037 0.000 2.338 166 S HA 0.009 4.479 4.470 -0.000 0.000 0.218 166 S C -1.392 173.227 174.600 0.032 0.000 1.032 166 S CA 1.118 59.341 58.200 0.039 0.000 0.999 166 S CB -1.125 62.105 63.200 0.050 0.000 0.905 166 S HN 0.795 nan 8.310 nan 0.000 0.439 167 P HA 0.593 nan 4.420 nan 0.000 0.297 167 P C -0.388 176.964 177.300 0.087 0.000 1.342 167 P CA 0.211 63.343 63.100 0.053 0.000 0.801 167 P CB 1.763 33.487 31.700 0.040 0.000 0.920 168 E N 1.398 121.660 120.200 0.103 0.000 2.058 168 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 168 E C -0.021 176.587 176.600 0.013 0.000 0.942 168 E CA 0.029 56.495 56.400 0.111 0.000 1.323 168 E CB -0.681 29.052 29.700 0.055 0.000 3.151 168 E HN 0.388 nan 8.360 nan 0.000 0.878 169 E N 2.151 122.387 120.200 0.061 0.000 2.734 169 E HA 0.008 4.358 4.350 -0.000 0.000 0.235 169 E C -0.144 176.519 176.600 0.105 0.000 1.107 169 E CA 0.722 57.176 56.400 0.090 0.000 0.951 169 E CB -0.079 29.730 29.700 0.182 0.000 0.955 169 E HN 0.234 nan 8.360 nan 0.000 0.515 170 T N 2.435 116.964 114.554 -0.041 0.000 2.946 170 T HA 0.017 4.367 4.350 -0.000 0.000 0.311 170 T C 1.352 176.190 174.700 0.228 0.000 1.063 170 T CA 0.355 62.482 62.100 0.046 0.000 1.139 170 T CB 0.366 69.175 68.868 -0.098 0.000 0.994 170 T HN 0.602 nan 8.240 nan 0.000 0.547 171 I N -0.476 120.263 120.570 0.282 0.000 4.181 171 I HA 0.685 4.855 4.170 -0.000 0.000 0.331 171 I C 0.502 176.796 176.117 0.295 0.000 1.312 171 I CA -0.674 60.812 61.300 0.310 0.000 1.146 171 I CB 0.123 38.274 38.000 0.253 0.000 1.074 171 I HN 0.868 nan 8.210 nan 0.000 0.402 172 A N 1.214 124.154 122.820 0.201 0.000 2.580 172 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 172 A C -1.350 176.274 177.584 0.066 0.000 1.054 172 A CA 0.023 52.099 52.037 0.064 0.000 0.751 172 A CB 0.624 19.615 19.000 -0.014 0.000 1.275 172 A HN 0.526 nan 8.150 nan 0.000 0.403 173 A N 0.760 123.586 122.820 0.011 0.000 2.498 173 A HA 0.838 5.158 4.320 -0.000 0.000 0.298 173 A C -1.113 176.467 177.584 -0.007 0.000 1.075 173 A CA -0.573 51.479 52.037 0.025 0.000 0.714 173 A CB 1.609 20.627 19.000 0.031 0.000 1.299 173 A HN 1.706 nan 8.150 nan 0.000 0.407 174 V N 1.809 121.726 119.914 0.005 0.000 2.398 174 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 174 V C 0.022 176.115 176.094 -0.001 0.000 1.026 174 V CA -0.126 62.171 62.300 -0.005 0.000 0.868 174 V CB 1.187 33.011 31.823 0.001 0.000 0.982 174 V HN 1.247 nan 8.190 nan 0.000 0.443 175 V N 3.761 123.670 119.914 -0.007 0.000 3.141 175 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 175 V C -2.944 173.147 176.094 -0.005 0.000 1.157 175 V CA -2.703 59.594 62.300 -0.004 0.000 1.041 175 V CB 2.207 34.026 31.823 -0.006 0.000 1.071 175 V HN 0.654 nan 8.190 nan 0.000 0.441 176 P HA 0.493 nan 4.420 nan 0.000 0.277 176 P C -2.430 174.867 177.300 -0.004 0.000 1.240 176 P CA -1.051 62.047 63.100 -0.003 0.000 0.798 176 P CB -0.015 31.685 31.700 -0.001 0.000 0.979 177 P HA 0.181 nan 4.420 nan 0.000 0.323 177 P C -0.670 176.627 177.300 -0.004 0.000 1.319 177 P CA 0.052 63.149 63.100 -0.005 0.000 0.741 177 P CB 0.558 32.256 31.700 -0.004 0.000 1.545 178 E N -0.173 120.024 120.200 -0.004 0.000 2.145 178 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 178 E C -0.180 176.419 176.600 -0.003 0.000 0.906 178 E CA 0.022 56.420 56.400 -0.004 0.000 0.761 178 E CB 0.826 30.523 29.700 -0.004 0.000 1.116 178 E HN 0.692 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