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 3mrz_1_V 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 LAEEAAAE 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 -0.045 0.000 1.940 3 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 4 R N 0.939 121.507 120.500 0.113 0.000 2.875 4 R HA 0.901 5.240 4.340 -0.000 0.000 0.251 4 R C -1.716 174.585 176.300 0.002 0.000 1.123 4 R CA -1.325 54.788 56.100 0.022 0.000 1.064 4 R CB 2.553 32.850 30.300 -0.006 0.000 1.205 4 R HN 0.697 nan 8.270 nan 0.000 0.503 5 L N 1.285 122.475 121.223 -0.056 0.000 2.705 5 L HA 0.229 4.569 4.340 -0.000 0.000 0.260 5 L C -1.614 175.167 176.870 -0.149 0.000 0.921 5 L CA -0.822 53.975 54.840 -0.072 0.000 0.948 5 L CB 1.817 43.835 42.059 -0.068 0.000 1.427 5 L HN 0.377 nan 8.230 nan 0.000 0.432 6 K N 3.952 124.258 120.400 -0.156 0.000 2.262 6 K HA 0.648 4.968 4.320 -0.000 0.000 0.288 6 K C -0.355 175.887 176.600 -0.597 0.000 1.090 6 K CA 0.281 56.377 56.287 -0.317 0.000 0.918 6 K CB 0.829 33.199 32.500 -0.216 0.000 1.139 6 K HN 0.551 nan 8.250 nan 0.000 0.462 7 A N 4.028 126.456 122.820 -0.654 0.000 2.269 7 A HA 0.759 5.079 4.320 -0.000 0.000 0.327 7 A C -1.213 175.741 177.584 -1.050 0.000 1.112 7 A CA -0.490 51.113 52.037 -0.723 0.000 0.865 7 A CB 0.439 19.173 19.000 -0.443 0.000 1.227 7 A HN 0.660 nan 8.150 nan 0.000 0.498 8 Y N -2.135 117.857 120.300 -0.513 0.000 2.615 8 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 8 Y C -1.121 174.516 175.900 -0.438 0.000 1.089 8 Y CA -0.686 57.114 58.100 -0.501 0.000 1.049 8 Y CB 1.224 39.225 38.460 -0.765 0.000 1.296 8 Y HN 0.590 nan 8.280 nan 0.000 0.470 9 Y N 1.655 122.000 120.300 0.074 0.000 2.319 9 Y HA 0.380 4.930 4.550 -0.000 0.000 0.328 9 Y C 0.626 176.777 175.900 0.418 0.000 1.133 9 Y CA -0.256 57.953 58.100 0.182 0.000 1.265 9 Y CB 0.828 39.368 38.460 0.133 0.000 1.218 9 Y HN 0.403 nan 8.280 nan 0.000 0.508 10 R N 1.418 122.217 120.500 0.497 0.000 2.700 10 R HA 0.341 4.681 4.340 -0.000 0.000 0.253 10 R C -0.113 176.331 176.300 0.240 0.000 1.091 10 R CA -0.122 56.204 56.100 0.378 0.000 1.104 10 R CB 1.469 31.946 30.300 0.295 0.000 1.202 10 R HN 0.845 nan 8.270 nan 0.000 0.532 11 E N -0.756 119.524 120.200 0.133 0.000 2.768 11 E HA 0.151 4.501 4.350 -0.000 0.000 0.267 11 E C 0.224 176.854 176.600 0.050 0.000 1.138 11 E CA 0.734 57.193 56.400 0.098 0.000 1.914 11 E CB -0.115 29.642 29.700 0.095 0.000 2.770 11 E HN 0.668 nan 8.360 nan 0.000 1.037 12 G N 0.227 109.040 108.800 0.022 0.000 3.738 12 G HA2 0.198 4.158 3.960 -0.000 0.000 0.241 12 G HA3 0.198 4.158 3.960 -0.000 0.000 0.241 12 G C -0.668 174.217 174.900 -0.026 0.000 1.068 12 G CA -0.341 44.759 45.100 0.001 0.000 0.899 12 G HN 0.025 nan 8.290 nan 0.000 0.519 13 E N 1.894 122.061 120.200 -0.055 0.000 2.465 13 E HA 0.201 4.551 4.350 -0.000 0.000 0.260 13 E C 0.175 176.725 176.600 -0.083 0.000 0.980 13 E CA 0.389 56.731 56.400 -0.097 0.000 0.927 13 E CB 0.635 30.217 29.700 -0.196 0.000 0.934 13 E HN 0.211 nan 8.360 nan 0.000 0.459 14 K N 5.483 125.842 120.400 -0.069 0.000 2.472 14 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 14 K C -1.712 174.853 176.600 -0.059 0.000 1.028 14 K CA -0.922 55.334 56.287 -0.052 0.000 1.045 14 K CB 0.196 32.670 32.500 -0.043 0.000 0.902 14 K HN 0.337 nan 8.250 nan 0.000 0.478 15 P HA -0.261 nan 4.420 nan 0.000 0.214 15 P C 1.335 178.613 177.300 -0.037 0.000 1.163 15 P CA 1.494 64.573 63.100 -0.035 0.000 0.883 15 P CB 0.161 31.850 31.700 -0.018 0.000 0.788 16 S N -0.281 115.399 115.700 -0.032 0.000 2.355 16 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 16 S C 2.192 176.771 174.600 -0.035 0.000 1.031 16 S CA 1.149 59.331 58.200 -0.030 0.000 0.993 16 S CB -1.645 61.540 63.200 -0.025 0.000 0.859 16 S HN 0.122 nan 8.310 nan 0.000 0.453 17 A N 1.567 124.363 122.820 -0.039 0.000 2.019 17 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 17 A C 2.182 179.734 177.584 -0.054 0.000 1.164 17 A CA 1.406 53.418 52.037 -0.041 0.000 0.644 17 A CB -0.813 18.162 19.000 -0.041 0.000 0.805 17 A HN 0.517 nan 8.150 nan 0.000 0.449 18 L N 0.075 121.256 121.223 -0.070 0.000 2.017 18 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 18 L C 2.448 179.280 176.870 -0.063 0.000 1.073 18 L CA 2.040 56.822 54.840 -0.095 0.000 0.745 18 L CB -0.539 41.441 42.059 -0.132 0.000 0.894 18 L HN 0.386 nan 8.230 nan 0.000 0.432 19 R N -0.692 119.780 120.500 -0.047 0.000 2.105 19 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 19 R C 2.270 178.556 176.300 -0.023 0.000 1.135 19 R CA 1.674 57.754 56.100 -0.032 0.000 0.967 19 R CB -0.502 29.780 30.300 -0.031 0.000 0.861 19 R HN 0.376 nan 8.270 nan 0.000 0.442 20 R N 0.567 121.052 120.500 -0.025 0.000 2.127 20 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 20 R C 2.326 178.617 176.300 -0.014 0.000 1.134 20 R CA 1.282 57.371 56.100 -0.018 0.000 0.975 20 R CB -0.377 29.912 30.300 -0.020 0.000 0.865 20 R HN 0.244 nan 8.270 nan 0.000 0.447 21 A N -0.038 122.769 122.820 -0.021 0.000 1.841 21 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 21 A C 1.729 179.313 177.584 -0.000 0.000 1.195 21 A CA 1.718 53.745 52.037 -0.016 0.000 0.611 21 A CB -0.329 18.652 19.000 -0.030 0.000 0.835 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 G N -2.617 106.187 108.800 0.007 0.000 3.800 22 G HA2 0.093 4.053 3.960 -0.000 0.000 0.221 22 G HA3 0.093 4.053 3.960 -0.000 0.000 0.221 22 G C -0.328 174.603 174.900 0.051 0.000 0.893 22 G CA -0.292 44.825 45.100 0.028 0.000 0.986 22 G HN 0.218 nan 8.290 nan 0.000 0.719 23 K N 0.681 121.109 120.400 0.045 0.000 2.182 23 K HA 0.628 4.948 4.320 -0.000 0.000 0.262 23 K C -0.819 175.807 176.600 0.044 0.000 0.957 23 K CA -0.925 55.420 56.287 0.098 0.000 0.842 23 K CB 2.607 35.197 32.500 0.151 0.000 1.099 23 K HN 0.200 nan 8.250 nan 0.000 0.438 24 L N 5.455 126.696 121.223 0.030 0.000 2.265 24 L HA 0.345 4.685 4.340 -0.000 0.000 0.288 24 L C -2.320 174.517 176.870 -0.055 0.000 1.058 24 L CA -1.614 53.175 54.840 -0.086 0.000 0.809 24 L CB 0.789 42.689 42.059 -0.264 0.000 1.179 24 L HN 0.376 nan 8.230 nan 0.000 0.429 25 P HA 0.438 nan 4.420 nan 0.000 0.272 25 P C -0.441 176.718 177.300 -0.234 0.000 1.230 25 P CA -0.085 62.995 63.100 -0.034 0.000 0.788 25 P CB 1.129 32.834 31.700 0.009 0.000 0.949 26 G N -0.943 107.735 108.800 -0.203 0.000 2.356 26 G HA2 0.480 4.440 3.960 -0.000 0.000 0.294 26 G HA3 0.480 4.440 3.960 -0.000 0.000 0.294 26 G C -2.190 172.676 174.900 -0.057 0.000 1.423 26 G CA -0.434 44.376 45.100 -0.484 0.000 0.806 26 G HN 0.411 nan 8.290 nan 0.000 0.527 27 V N 0.985 120.916 119.914 0.029 0.000 2.711 27 V HA 0.582 4.702 4.120 -0.000 0.000 0.304 27 V C 0.180 176.494 176.094 0.367 0.000 1.097 27 V CA -0.627 61.811 62.300 0.229 0.000 0.906 27 V CB 1.690 33.674 31.823 0.267 0.000 1.015 27 V HN 1.118 nan 8.190 nan 0.000 0.427 28 M N 5.069 124.870 119.600 0.336 0.000 2.359 28 M HA 0.935 5.415 4.480 -0.000 0.000 0.322 28 M C -0.822 175.718 176.300 0.399 0.000 1.166 28 M CA -0.092 55.402 55.300 0.323 0.000 1.067 28 M CB 1.520 34.211 32.600 0.152 0.000 1.523 28 M HN 0.793 nan 8.290 nan 0.000 0.467 29 Y N -0.844 119.560 120.300 0.173 0.000 2.765 29 Y HA 0.656 5.206 4.550 -0.000 0.000 0.350 29 Y C -1.791 174.235 175.900 0.211 0.000 1.196 29 Y CA -1.242 56.957 58.100 0.164 0.000 1.119 29 Y CB 0.563 39.121 38.460 0.164 0.000 1.368 29 Y HN 1.044 nan 8.280 nan 0.000 0.463 30 N N 0.300 119.180 118.700 0.299 0.000 3.588 30 N HA 0.226 4.966 4.740 -0.000 0.000 0.340 30 N C 0.058 175.735 175.510 0.279 0.000 1.609 30 N CA -0.513 52.699 53.050 0.270 0.000 0.811 30 N CB 0.332 38.735 38.487 -0.139 0.000 2.184 30 N HN 0.859 nan 8.380 nan 0.000 0.577 31 R N -1.069 119.510 120.500 0.133 0.000 2.293 31 R HA 0.047 4.387 4.340 -0.000 0.000 0.219 31 R C 0.297 176.318 176.300 -0.465 0.000 1.091 31 R CA 1.449 57.457 56.100 -0.154 0.000 1.004 31 R CB -0.614 29.518 30.300 -0.280 0.000 0.865 31 R HN 0.549 nan 8.270 nan 0.000 0.469 32 H N -1.499 117.649 119.070 0.130 0.000 3.838 32 H HA 0.194 4.750 4.556 -0.000 0.000 0.255 32 H C -0.137 175.256 175.328 0.108 0.000 1.074 32 H CA -0.516 55.591 56.048 0.099 0.000 1.143 32 H CB 0.318 30.120 29.762 0.067 0.000 1.479 32 H HN 0.057 nan 8.280 nan 0.000 0.644 33 L N 2.013 123.370 121.223 0.225 0.000 2.416 33 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 33 L C -0.008 176.998 176.870 0.226 0.000 1.093 33 L CA -0.074 54.883 54.840 0.196 0.000 0.801 33 L CB 1.119 43.271 42.059 0.156 0.000 1.191 33 L HN 0.170 nan 8.230 nan 0.000 0.459 34 N N 2.395 121.216 118.700 0.202 0.000 2.999 34 N HA 0.292 5.032 4.740 -0.000 0.000 0.244 34 N C -1.919 173.694 175.510 0.171 0.000 1.106 34 N CA -0.495 52.673 53.050 0.197 0.000 1.018 34 N CB 1.055 39.620 38.487 0.131 0.000 1.600 34 N HN 0.509 nan 8.380 nan 0.000 0.621 35 R N 2.485 123.091 120.500 0.177 0.000 2.522 35 R HA 0.249 4.589 4.340 -0.000 0.000 0.273 35 R C -0.776 175.602 176.300 0.130 0.000 1.133 35 R CA -0.535 55.659 56.100 0.156 0.000 0.969 35 R CB 1.293 31.675 30.300 0.137 0.000 1.235 35 R HN 0.526 nan 8.270 nan 0.000 0.433 36 K N 2.356 122.843 120.400 0.145 0.000 2.402 36 K HA 0.196 4.516 4.320 -0.000 0.000 0.285 36 K C 0.758 177.440 176.600 0.137 0.000 1.054 36 K CA -0.113 56.264 56.287 0.151 0.000 1.001 36 K CB 0.537 33.132 32.500 0.158 0.000 0.946 36 K HN 0.407 nan 8.250 nan 0.000 0.473 37 V N 0.836 120.828 119.914 0.130 0.000 3.184 37 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 37 V C -1.307 174.951 176.094 0.275 0.000 1.243 37 V CA -1.007 61.345 62.300 0.086 0.000 1.058 37 V CB 1.264 33.059 31.823 -0.047 0.000 1.183 37 V HN 0.805 nan 8.190 nan 0.000 0.471 38 Y N -0.332 120.010 120.300 0.070 0.000 2.294 38 Y HA 0.721 5.271 4.550 -0.000 0.000 0.316 38 Y C -0.902 175.095 175.900 0.161 0.000 1.265 38 Y CA -0.720 57.429 58.100 0.083 0.000 1.149 38 Y CB 0.165 38.671 38.460 0.076 0.000 1.293 38 Y HN 0.973 nan 8.280 nan 0.000 0.416 39 V N -0.662 119.343 119.914 0.151 0.000 3.513 39 V HA 0.627 4.747 4.120 -0.000 0.000 0.297 39 V C -0.355 175.873 176.094 0.224 0.000 1.058 39 V CA -0.335 62.052 62.300 0.145 0.000 1.003 39 V CB 1.815 33.754 31.823 0.194 0.000 1.236 39 V HN 0.893 nan 8.190 nan 0.000 0.436 40 D N -0.805 119.732 120.400 0.228 0.000 2.175 40 D HA 0.379 5.019 4.640 -0.000 0.000 0.248 40 D C 0.973 177.377 176.300 0.172 0.000 1.047 40 D CA -0.295 53.828 54.000 0.205 0.000 0.883 40 D CB 1.786 42.712 40.800 0.209 0.000 1.180 40 D HN 0.585 nan 8.370 nan 0.000 0.438 41 L N 2.942 124.236 121.223 0.117 0.000 1.955 41 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 41 L C 2.537 179.499 176.870 0.153 0.000 1.072 41 L CA 1.064 55.965 54.840 0.102 0.000 0.755 41 L CB -0.684 41.410 42.059 0.058 0.000 0.888 41 L HN 0.363 nan 8.230 nan 0.000 0.432 42 V N -0.087 119.899 119.914 0.120 0.000 2.332 42 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 42 V C 2.351 178.520 176.094 0.125 0.000 1.055 42 V CA 2.075 64.441 62.300 0.109 0.000 1.038 42 V CB -0.247 31.625 31.823 0.082 0.000 0.651 42 V HN 0.505 nan 8.190 nan 0.000 0.450 43 E N -0.542 119.742 120.200 0.140 0.000 2.007 43 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 43 E C 2.053 178.748 176.600 0.158 0.000 0.999 43 E CA 1.751 58.229 56.400 0.130 0.000 0.811 43 E CB -0.437 29.342 29.700 0.131 0.000 0.762 43 E HN 0.697 nan 8.360 nan 0.000 0.450 44 F N 2.462 122.452 119.950 0.067 0.000 2.154 44 F HA -0.269 4.258 4.527 -0.000 0.000 0.301 44 F C 1.903 177.767 175.800 0.106 0.000 1.087 44 F CA 1.894 59.944 58.000 0.085 0.000 1.274 44 F CB -0.143 38.893 39.000 0.060 0.000 1.009 44 F HN -0.029 nan 8.300 nan 0.000 0.485 45 D N 0.324 120.902 120.400 0.296 0.000 2.095 45 D HA -0.215 4.425 4.640 -0.000 0.000 0.192 45 D C 2.111 178.461 176.300 0.083 0.000 0.990 45 D CA 2.027 56.152 54.000 0.209 0.000 0.836 45 D CB -0.233 40.668 40.800 0.168 0.000 0.979 45 D HN 0.305 nan 8.370 nan 0.000 0.447 46 K N -0.217 120.217 120.400 0.056 0.000 2.103 46 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 46 K C 2.255 178.827 176.600 -0.048 0.000 1.048 46 K CA 0.963 57.259 56.287 0.014 0.000 0.930 46 K CB -0.147 32.369 32.500 0.026 0.000 0.716 46 K HN 0.069 nan 8.250 nan 0.000 0.444 47 V N 0.890 120.759 119.914 -0.076 0.000 2.237 47 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 47 V C 1.935 177.842 176.094 -0.311 0.000 1.046 47 V CA 1.791 63.983 62.300 -0.179 0.000 1.007 47 V CB -0.449 31.283 31.823 -0.151 0.000 0.638 47 V HN 0.229 nan 8.190 nan 0.000 0.445 48 F N 0.321 119.959 119.950 -0.520 0.000 2.451 48 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 48 F C 2.454 178.085 175.800 -0.283 0.000 1.101 48 F CA 0.907 58.578 58.000 -0.548 0.000 1.436 48 F CB -0.149 38.271 39.000 -0.968 0.000 1.074 48 F HN -0.056 nan 8.300 nan 0.000 0.553 49 R N 0.422 120.853 120.500 -0.115 0.000 2.082 49 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 49 R C 2.047 178.249 176.300 -0.164 0.000 1.136 49 R CA 2.010 58.063 56.100 -0.078 0.000 0.935 49 R CB -0.950 29.336 30.300 -0.023 0.000 0.842 49 R HN 0.331 nan 8.270 nan 0.000 0.430 50 Q N -0.452 119.230 119.800 -0.196 0.000 2.163 50 Q HA 0.135 4.475 4.340 -0.000 0.000 0.198 50 Q C 2.016 177.861 176.000 -0.259 0.000 0.954 50 Q CA 1.373 57.077 55.803 -0.166 0.000 0.851 50 Q CB -0.293 28.385 28.738 -0.100 0.000 0.928 50 Q HN 0.355 nan 8.270 nan 0.000 0.459 51 A N 0.887 123.359 122.820 -0.580 0.000 1.883 51 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 51 A C 1.408 178.699 177.584 -0.489 0.000 1.186 51 A CA 1.658 53.299 52.037 -0.659 0.000 0.624 51 A CB -0.956 17.567 19.000 -0.794 0.000 0.822 51 A HN 0.532 nan 8.150 nan 0.000 0.444 52 S N -0.725 114.377 115.700 -0.996 0.000 3.711 52 S HA -0.268 4.202 4.470 -0.000 0.000 0.625 52 S C 0.078 174.131 174.600 -0.911 0.000 2.458 52 S CA 1.401 58.876 58.200 -1.208 0.000 4.059 52 S CB -1.802 61.172 63.200 -0.377 0.000 0.257 52 S HN 1.719 nan 8.310 nan 0.000 0.974 53 I N -1.184 119.070 120.570 -0.527 0.000 2.925 53 I HA 0.670 4.840 4.170 -0.000 0.000 0.296 53 I C 0.345 176.015 176.117 -0.744 0.000 1.413 53 I CA -0.520 60.524 61.300 -0.426 0.000 0.932 53 I CB 0.468 38.306 38.000 -0.270 0.000 1.873 53 I HN 0.665 nan 8.210 nan 0.000 0.619 54 H N -0.342 118.600 119.070 -0.213 0.000 3.049 54 H HA 0.284 4.840 4.556 -0.000 0.000 0.212 54 H C -0.011 175.149 175.328 -0.281 0.000 0.894 54 H CA -0.057 55.820 56.048 -0.285 0.000 0.968 54 H CB 0.573 30.041 29.762 -0.490 0.000 1.271 54 H HN 0.381 nan 8.280 nan 0.000 0.531 55 H N 1.504 120.685 119.070 0.185 0.000 2.496 55 H HA 0.378 4.934 4.556 -0.000 0.000 0.342 55 H C 0.218 175.644 175.328 0.164 0.000 1.170 55 H CA -0.569 55.593 56.048 0.190 0.000 1.274 55 H CB 2.085 32.041 29.762 0.323 0.000 1.538 55 H HN -0.149 nan 8.280 nan 0.000 0.542 56 V N 2.528 122.605 119.914 0.271 0.000 2.686 56 V HA 0.143 4.263 4.120 -0.000 0.000 0.295 56 V C 0.279 176.500 176.094 0.213 0.000 1.057 56 V CA -0.352 62.056 62.300 0.179 0.000 1.012 56 V CB 0.827 32.710 31.823 0.101 0.000 1.006 56 V HN 0.449 nan 8.190 nan 0.000 0.477 57 I N 3.313 123.966 120.570 0.139 0.000 2.497 57 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 57 I C -0.237 175.870 176.117 -0.017 0.000 1.060 57 I CA -0.144 61.220 61.300 0.106 0.000 1.071 57 I CB 1.837 39.892 38.000 0.093 0.000 1.216 57 I HN 0.265 nan 8.210 nan 0.000 0.442 58 V N 6.718 126.615 119.914 -0.028 0.000 2.555 58 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 58 V C 0.269 176.283 176.094 -0.134 0.000 1.044 58 V CA -0.298 61.952 62.300 -0.082 0.000 1.026 58 V CB 0.983 32.769 31.823 -0.061 0.000 0.981 58 V HN 0.431 nan 8.190 nan 0.000 0.480 59 L N 4.877 125.982 121.223 -0.196 0.000 2.265 59 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 59 L C 0.408 177.165 176.870 -0.187 0.000 1.033 59 L CA -0.408 54.284 54.840 -0.248 0.000 0.814 59 L CB 1.026 42.858 42.059 -0.378 0.000 1.203 59 L HN 0.537 nan 8.230 nan 0.000 0.423 60 E N 5.307 125.404 120.200 -0.172 0.000 1.893 60 E HA 0.255 4.605 4.350 -0.000 0.000 0.269 60 E C -0.299 176.206 176.600 -0.160 0.000 1.129 60 E CA -0.189 56.131 56.400 -0.134 0.000 0.904 60 E CB 0.549 30.185 29.700 -0.106 0.000 1.077 60 E HN 0.455 nan 8.360 nan 0.000 0.407 61 L N 3.626 124.783 121.223 -0.111 0.000 2.464 61 L HA 0.154 4.494 4.340 -0.000 0.000 0.264 61 L C -1.144 175.735 176.870 0.015 0.000 1.199 61 L CA -1.726 53.083 54.840 -0.052 0.000 0.818 61 L CB -0.052 42.051 42.059 0.074 0.000 1.102 61 L HN 0.138 nan 8.230 nan 0.000 0.473 62 P HA -0.133 nan 4.420 nan 0.000 0.223 62 P C 0.378 177.714 177.300 0.059 0.000 1.144 62 P CA 1.020 64.167 63.100 0.078 0.000 0.783 62 P CB 0.088 31.869 31.700 0.134 0.000 0.771 63 D N -1.405 119.044 120.400 0.081 0.000 2.352 63 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 63 D C 1.711 178.028 176.300 0.027 0.000 1.055 63 D CA 0.988 55.013 54.000 0.042 0.000 0.891 63 D CB -0.772 40.060 40.800 0.053 0.000 0.897 63 D HN 0.128 nan 8.370 nan 0.000 0.529 64 G N 0.828 109.640 108.800 0.020 0.000 2.189 64 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 64 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 64 G C 0.238 175.137 174.900 -0.003 0.000 0.975 64 G CA 0.015 45.116 45.100 0.003 0.000 0.644 64 G HN 0.418 nan 8.290 nan 0.000 0.537 65 Q N 0.946 120.752 119.800 0.009 0.000 2.286 65 Q HA 0.436 4.776 4.340 -0.000 0.000 0.267 65 Q C 0.407 176.391 176.000 -0.027 0.000 1.028 65 Q CA 0.542 56.346 55.803 0.001 0.000 0.901 65 Q CB 0.928 29.683 28.738 0.028 0.000 1.183 65 Q HN 0.581 nan 8.270 nan 0.000 0.392 66 S N 3.179 118.858 115.700 -0.035 0.000 2.466 66 S HA 0.419 4.889 4.470 -0.000 0.000 0.313 66 S C -0.526 174.039 174.600 -0.059 0.000 1.078 66 S CA -0.816 57.352 58.200 -0.052 0.000 1.115 66 S CB 0.176 63.349 63.200 -0.045 0.000 1.006 66 S HN 0.326 nan 8.310 nan 0.000 0.487 67 L N 4.752 125.927 121.223 -0.081 0.000 2.275 67 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 67 L C -2.074 174.736 176.870 -0.099 0.000 1.046 67 L CA -2.037 52.750 54.840 -0.088 0.000 0.805 67 L CB 0.902 42.901 42.059 -0.100 0.000 1.193 67 L HN 0.415 nan 8.230 nan 0.000 0.426 68 P HA 0.095 nan 4.420 nan 0.000 0.237 68 P C -0.368 176.888 177.300 -0.073 0.000 1.788 68 P CA -0.334 62.726 63.100 -0.067 0.000 1.061 68 P CB -0.418 31.248 31.700 -0.056 0.000 1.967 69 T N 0.474 114.980 114.554 -0.080 0.000 2.902 69 T HA 0.706 5.056 4.350 -0.000 0.000 0.280 69 T C 0.215 174.965 174.700 0.082 0.000 0.992 69 T CA -0.825 61.252 62.100 -0.037 0.000 1.015 69 T CB 1.231 70.042 68.868 -0.096 0.000 1.044 69 T HN 0.274 nan 8.240 nan 0.000 0.520 70 L N -1.309 120.038 121.223 0.206 0.000 2.526 70 L HA 0.666 5.006 4.340 -0.000 0.000 0.263 70 L C -0.898 176.170 176.870 0.330 0.000 0.943 70 L CA -1.622 53.380 54.840 0.270 0.000 0.859 70 L CB 1.728 43.894 42.059 0.178 0.000 1.313 70 L HN 0.444 nan 8.230 nan 0.000 0.406 71 V N 3.372 123.503 119.914 0.362 0.000 2.441 71 V HA 0.057 4.177 4.120 -0.000 0.000 0.279 71 V C 1.547 177.697 176.094 0.093 0.000 0.990 71 V CA 0.017 62.420 62.300 0.173 0.000 1.116 71 V CB 0.057 32.008 31.823 0.214 0.000 0.977 71 V HN 0.829 nan 8.190 nan 0.000 0.470 72 R N 2.781 123.313 120.500 0.054 0.000 2.236 72 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 72 R C 0.657 176.959 176.300 0.003 0.000 1.036 72 R CA 0.704 56.820 56.100 0.027 0.000 1.001 72 R CB 0.128 30.430 30.300 0.002 0.000 0.896 72 R HN 0.884 nan 8.270 nan 0.000 0.464 73 Q N -1.042 118.757 119.800 -0.003 0.000 2.666 73 Q HA 0.244 4.584 4.340 -0.000 0.000 0.276 73 Q C -2.023 173.953 176.000 -0.041 0.000 0.952 73 Q CA -0.491 55.303 55.803 -0.015 0.000 0.850 73 Q CB 2.053 30.797 28.738 0.011 0.000 1.512 73 Q HN -0.104 nan 8.270 nan 0.000 0.395 74 V N 2.785 122.673 119.914 -0.044 0.000 2.638 74 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 74 V C -0.932 175.137 176.094 -0.041 0.000 1.052 74 V CA -0.981 61.274 62.300 -0.076 0.000 0.885 74 V CB 2.044 33.795 31.823 -0.119 0.000 0.999 74 V HN 0.678 nan 8.190 nan 0.000 0.424 75 N N 4.316 123.003 118.700 -0.022 0.000 2.555 75 N HA 0.385 5.124 4.740 -0.000 0.000 0.244 75 N C -0.640 174.849 175.510 -0.034 0.000 1.114 75 N CA -0.331 52.707 53.050 -0.021 0.000 0.963 75 N CB 0.674 39.157 38.487 -0.007 0.000 1.276 75 N HN 0.465 nan 8.380 nan 0.000 0.510 76 L N 1.204 122.409 121.223 -0.031 0.000 2.410 76 L HA 0.096 4.436 4.340 -0.000 0.000 0.273 76 L C 0.948 177.805 176.870 -0.022 0.000 1.144 76 L CA -0.157 54.668 54.840 -0.025 0.000 0.863 76 L CB 0.004 42.056 42.059 -0.011 0.000 1.140 76 L HN 0.338 nan 8.230 nan 0.000 0.463 77 D N 3.422 123.809 120.400 -0.022 0.000 2.348 77 D HA 0.101 4.741 4.640 -0.000 0.000 0.253 77 D C 0.094 176.386 176.300 -0.012 0.000 1.161 77 D CA -0.258 53.731 54.000 -0.019 0.000 0.876 77 D CB 0.724 41.513 40.800 -0.020 0.000 1.160 77 D HN 0.175 nan 8.370 nan 0.000 0.459 78 K N 2.590 122.982 120.400 -0.013 0.000 2.143 78 K HA 0.183 4.503 4.320 -0.000 0.000 0.239 78 K C 0.214 176.809 176.600 -0.007 0.000 1.048 78 K CA -0.402 55.880 56.287 -0.009 0.000 0.867 78 K CB 0.046 32.539 32.500 -0.010 0.000 1.088 78 K HN 0.686 nan 8.250 nan 0.000 0.510 79 R N 1.106 121.603 120.500 -0.005 0.000 2.873 79 R HA -0.218 4.122 4.340 -0.000 0.000 0.281 79 R C -1.126 175.173 176.300 -0.002 0.000 0.933 79 R CA 0.676 56.773 56.100 -0.004 0.000 0.712 79 R CB -1.011 29.286 30.300 -0.006 0.000 1.780 79 R HN 0.774 nan 8.270 nan 0.000 0.488 80 R N 0.653 121.153 120.500 0.000 0.000 1.507 80 R HA -0.182 4.157 4.340 -0.000 0.000 0.404 80 R C -0.393 175.909 176.300 0.004 0.000 1.291 80 R CA 1.166 57.268 56.100 0.003 0.000 1.082 80 R CB 0.020 30.322 30.300 0.003 0.000 3.235 80 R HN 0.706 nan 8.270 nan 0.000 0.491 81 R N 3.896 124.401 120.500 0.007 0.000 2.640 81 R HA 0.262 4.602 4.340 -0.000 0.000 0.270 81 R C 0.066 176.372 176.300 0.011 0.000 1.024 81 R CA -0.062 56.044 56.100 0.009 0.000 1.085 81 R CB 0.800 31.110 30.300 0.016 0.000 0.963 81 R HN 0.659 nan 8.270 nan 0.000 0.426 82 R N 2.255 122.757 120.500 0.004 0.000 3.513 82 R HA 0.142 4.482 4.340 -0.000 0.000 0.243 82 R C -2.996 173.291 176.300 -0.022 0.000 1.033 82 R CA -1.460 54.640 56.100 0.000 0.000 1.083 82 R CB 1.857 32.155 30.300 -0.002 0.000 1.246 82 R HN 0.612 nan 8.270 nan 0.000 0.526 83 P HA 0.080 nan 4.420 nan 0.000 0.271 83 P C -0.495 176.738 177.300 -0.111 0.000 1.220 83 P CA 0.233 63.273 63.100 -0.098 0.000 0.768 83 P CB 1.183 32.783 31.700 -0.165 0.000 0.848 84 E N 1.099 121.245 120.200 -0.090 0.000 2.132 84 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 84 E C 0.517 177.085 176.600 -0.054 0.000 0.951 84 E CA 0.391 56.755 56.400 -0.060 0.000 0.843 84 E CB 0.288 29.973 29.700 -0.024 0.000 0.807 84 E HN 0.585 nan 8.360 nan 0.000 0.467 85 H N -0.490 118.478 119.070 -0.169 0.000 2.865 85 H HA 0.505 5.061 4.556 -0.000 0.000 0.372 85 H C -1.577 173.595 175.328 -0.261 0.000 1.173 85 H CA -0.648 55.289 56.048 -0.186 0.000 1.147 85 H CB 1.922 31.610 29.762 -0.125 0.000 1.805 85 H HN -0.143 nan 8.280 nan 0.000 0.553 86 V N 3.304 122.699 119.914 -0.865 0.000 2.777 86 V HA 0.169 4.289 4.120 -0.000 0.000 0.306 86 V C -0.703 174.979 176.094 -0.687 0.000 1.112 86 V CA -0.919 60.976 62.300 -0.675 0.000 0.917 86 V CB 2.094 33.405 31.823 -0.852 0.000 1.018 86 V HN 0.741 nan 8.190 nan 0.000 0.426 87 D N 2.358 122.533 120.400 -0.375 0.000 2.340 87 D HA 0.628 5.268 4.640 -0.000 0.000 0.251 87 D C -0.903 175.112 176.300 -0.475 0.000 1.080 87 D CA 0.055 53.968 54.000 -0.146 0.000 0.971 87 D CB 1.685 42.602 40.800 0.195 0.000 1.137 87 D HN 0.399 nan 8.370 nan 0.000 0.475 88 F N 1.088 121.070 119.950 0.052 0.000 3.090 88 F HA 0.203 4.730 4.527 -0.000 0.000 0.381 88 F C -0.518 175.173 175.800 -0.182 0.000 1.231 88 F CA -1.016 56.969 58.000 -0.025 0.000 1.177 88 F CB 1.007 40.003 39.000 -0.007 0.000 1.598 88 F HN 0.159 nan 8.300 nan 0.000 0.589 89 F N 4.481 124.326 119.950 -0.176 0.000 2.472 89 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 89 F C -0.129 175.605 175.800 -0.111 0.000 1.090 89 F CA -0.633 57.182 58.000 -0.309 0.000 1.188 89 F CB 0.557 39.422 39.000 -0.225 0.000 1.105 89 F HN -0.006 nan 8.300 nan 0.000 0.536 90 V N 7.665 127.224 119.914 -0.592 0.000 2.546 90 V HA 0.202 4.322 4.120 -0.000 0.000 0.284 90 V C 0.445 176.106 176.094 -0.720 0.000 1.050 90 V CA -0.614 61.401 62.300 -0.474 0.000 0.981 90 V CB 1.118 32.784 31.823 -0.262 0.000 0.990 90 V HN 0.680 nan 8.190 nan 0.000 0.474 91 L N 2.974 123.952 121.223 -0.408 0.000 2.416 91 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 91 L C 0.795 177.562 176.870 -0.171 0.000 1.065 91 L CA -0.048 54.609 54.840 -0.305 0.000 0.798 91 L CB 1.854 43.825 42.059 -0.147 0.000 1.267 91 L HN 0.826 nan 8.230 nan 0.000 0.467 92 S N -0.925 114.717 115.700 -0.098 0.000 4.848 92 S HA 0.108 4.578 4.470 -0.000 0.000 0.151 92 S C -0.273 174.314 174.600 -0.020 0.000 1.055 92 S CA 0.229 58.400 58.200 -0.047 0.000 1.208 92 S CB 0.381 63.568 63.200 -0.023 0.000 2.035 92 S HN 0.891 nan 8.310 nan 0.000 0.792 93 D N 0.664 121.063 120.400 -0.002 0.000 2.204 93 D HA 0.061 4.701 4.640 -0.000 0.000 0.337 93 D C 0.091 176.403 176.300 0.020 0.000 1.054 93 D CA -0.097 53.908 54.000 0.007 0.000 0.869 93 D CB -0.437 40.367 40.800 0.007 0.000 1.548 93 D HN 0.349 nan 8.370 nan 0.000 0.530 94 E N 2.569 122.788 120.200 0.031 0.000 2.398 94 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 94 E C -2.143 174.488 176.600 0.053 0.000 1.046 94 E CA -1.690 54.737 56.400 0.045 0.000 0.908 94 E CB -0.135 29.601 29.700 0.061 0.000 0.963 94 E HN 0.092 nan 8.360 nan 0.000 0.431 95 P HA 0.055 nan 4.420 nan 0.000 0.269 95 P C -0.505 176.843 177.300 0.080 0.000 1.215 95 P CA -0.276 62.856 63.100 0.053 0.000 0.780 95 P CB 1.011 32.734 31.700 0.039 0.000 0.898 96 V N 1.675 121.642 119.914 0.089 0.000 2.808 96 V HA 0.257 4.377 4.120 -0.000 0.000 0.308 96 V C -0.608 175.541 176.094 0.092 0.000 1.099 96 V CA -0.779 61.596 62.300 0.126 0.000 0.920 96 V CB 2.224 34.181 31.823 0.222 0.000 1.014 96 V HN 0.427 nan 8.190 nan 0.000 0.425 97 E N 5.809 126.051 120.200 0.071 0.000 2.374 97 E HA 0.771 5.121 4.350 -0.000 0.000 0.260 97 E C -0.179 176.471 176.600 0.082 0.000 1.101 97 E CA 0.095 56.525 56.400 0.050 0.000 0.907 97 E CB 1.153 30.867 29.700 0.024 0.000 1.014 97 E HN 0.820 nan 8.360 nan 0.000 0.427 98 M N -1.192 118.458 119.600 0.084 0.000 2.958 98 M HA 0.298 4.778 4.480 -0.000 0.000 0.265 98 M C -1.764 174.638 176.300 0.169 0.000 0.976 98 M CA -0.782 54.617 55.300 0.165 0.000 0.792 98 M CB 0.902 33.587 32.600 0.141 0.000 1.668 98 M HN 0.375 nan 8.290 nan 0.000 0.559 99 Y N 2.120 122.437 120.300 0.027 0.000 2.584 99 Y HA 0.474 5.024 4.550 -0.000 0.000 0.351 99 Y C 0.610 176.611 175.900 0.168 0.000 1.030 99 Y CA -0.793 57.352 58.100 0.074 0.000 1.332 99 Y CB 0.620 39.110 38.460 0.050 0.000 1.148 99 Y HN 0.518 nan 8.280 nan 0.000 0.528 100 V N 3.329 123.382 119.914 0.231 0.000 2.567 100 V HA 0.514 4.634 4.120 -0.000 0.000 0.289 100 V C -2.513 173.662 176.094 0.135 0.000 1.049 100 V CA -3.043 59.376 62.300 0.199 0.000 0.969 100 V CB 1.129 32.995 31.823 0.072 0.000 0.995 100 V HN 0.413 nan 8.190 nan 0.000 0.471 101 P HA 0.305 nan 4.420 nan 0.000 0.272 101 P C -0.788 176.445 177.300 -0.112 0.000 1.248 101 P CA -0.086 62.858 63.100 -0.261 0.000 0.799 101 P CB 0.276 31.794 31.700 -0.305 0.000 0.997 102 L N 0.439 121.546 121.223 -0.193 0.000 2.611 102 L HA 0.307 4.647 4.340 -0.000 0.000 0.263 102 L C 0.017 176.547 176.870 -0.566 0.000 0.969 102 L CA -0.319 54.301 54.840 -0.368 0.000 0.894 102 L CB 1.568 43.315 42.059 -0.520 0.000 1.229 102 L HN 0.203 nan 8.230 nan 0.000 0.416 103 R N 3.327 123.605 120.500 -0.370 0.000 2.296 103 R HA 0.321 4.661 4.340 -0.000 0.000 0.327 103 R C -0.928 175.193 176.300 -0.299 0.000 1.137 103 R CA -0.484 55.399 56.100 -0.362 0.000 1.020 103 R CB 0.251 30.231 30.300 -0.534 0.000 1.110 103 R HN 0.255 nan 8.270 nan 0.000 0.499 104 F N 2.034 121.966 119.950 -0.030 0.000 2.533 104 F HA 0.085 4.612 4.527 -0.000 0.000 0.378 104 F C 0.815 176.601 175.800 -0.024 0.000 1.070 104 F CA -0.208 57.785 58.000 -0.012 0.000 1.172 104 F CB 0.514 39.508 39.000 -0.010 0.000 1.085 104 F HN 0.076 nan 8.300 nan 0.000 0.552 105 V N 3.807 123.795 119.914 0.124 0.000 2.540 105 V HA 0.965 5.085 4.120 -0.000 0.000 0.302 105 V C -0.211 175.924 176.094 0.067 0.000 1.035 105 V CA 0.172 62.512 62.300 0.067 0.000 0.873 105 V CB 1.162 33.004 31.823 0.032 0.000 0.992 105 V HN 1.077 nan 8.190 nan 0.000 0.428 106 G N 3.584 112.413 108.800 0.048 0.000 2.334 106 G HA2 0.255 4.215 3.960 -0.000 0.000 0.566 106 G HA3 0.255 4.215 3.960 -0.000 0.000 0.566 106 G C -0.450 174.466 174.900 0.028 0.000 1.413 106 G CA -0.229 44.893 45.100 0.037 0.000 0.993 106 G HN 1.668 nan 8.290 nan 0.000 0.642 107 T N 0.336 114.901 114.554 0.019 0.000 3.029 107 T HA 0.662 5.012 4.350 -0.000 0.000 0.346 107 T C -2.220 172.485 174.700 0.008 0.000 1.211 107 T CA -1.478 60.629 62.100 0.011 0.000 1.009 107 T CB 1.246 70.118 68.868 0.007 0.000 1.084 107 T HN 0.412 nan 8.240 nan 0.000 0.536 108 P HA 0.228 nan 4.420 nan 0.000 0.267 108 P C 0.997 178.296 177.300 -0.002 0.000 1.200 108 P CA -0.302 62.799 63.100 0.001 0.000 0.772 108 P CB 0.418 32.112 31.700 -0.010 0.000 0.855 109 A N 3.157 125.977 122.820 0.000 0.000 2.125 109 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 109 A C 2.246 179.827 177.584 -0.004 0.000 1.156 109 A CA 1.920 53.957 52.037 -0.000 0.000 0.671 109 A CB -1.478 17.523 19.000 0.002 0.000 0.794 109 A HN 0.658 nan 8.150 nan 0.000 0.459 110 G N -0.450 108.345 108.800 -0.008 0.000 2.421 110 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 110 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 110 G C 1.434 176.327 174.900 -0.013 0.000 1.171 110 G CA 1.175 46.268 45.100 -0.012 0.000 0.775 110 G HN 0.321 nan 8.290 nan 0.000 0.543 111 V N 0.630 120.536 119.914 -0.013 0.000 2.594 111 V HA -0.139 3.981 4.120 -0.000 0.000 0.253 111 V C 2.879 178.968 176.094 -0.008 0.000 1.069 111 V CA 1.660 63.953 62.300 -0.012 0.000 1.082 111 V CB -0.462 31.354 31.823 -0.012 0.000 0.680 111 V HN 0.314 nan 8.190 nan 0.000 0.469 112 R N 0.632 121.128 120.500 -0.006 0.000 2.070 112 R HA -0.047 4.293 4.340 -0.000 0.000 0.233 112 R C 2.042 178.340 176.300 -0.004 0.000 1.137 112 R CA 1.545 57.642 56.100 -0.004 0.000 0.945 112 R CB -0.540 29.759 30.300 -0.002 0.000 0.845 112 R HN 0.478 nan 8.270 nan 0.000 0.430 113 A N 0.808 123.625 122.820 -0.004 0.000 2.268 113 A HA 0.246 4.566 4.320 -0.000 0.000 0.221 113 A C 0.504 178.085 177.584 -0.005 0.000 1.287 113 A CA 0.566 52.600 52.037 -0.004 0.000 0.902 113 A CB -0.583 18.414 19.000 -0.004 0.000 0.877 113 A HN 0.489 nan 8.150 nan 0.000 0.487 114 G N -1.289 107.507 108.800 -0.007 0.000 2.587 114 G HA2 0.259 4.219 3.960 -0.000 0.000 0.245 114 G HA3 0.259 4.219 3.960 -0.000 0.000 0.245 114 G C 0.262 175.156 174.900 -0.010 0.000 0.959 114 G CA 0.186 45.281 45.100 -0.008 0.000 1.268 114 G HN 1.467 nan 8.290 nan 0.000 0.448 115 G N -1.182 107.610 108.800 -0.013 0.000 2.949 115 G HA2 0.911 4.871 3.960 -0.000 0.000 0.285 115 G HA3 0.911 4.871 3.960 -0.000 0.000 0.285 115 G C -0.828 174.059 174.900 -0.022 0.000 1.395 115 G CA -0.183 44.907 45.100 -0.017 0.000 0.901 115 G HN 1.234 nan 8.290 nan 0.000 0.519 116 V N 0.523 120.420 119.914 -0.028 0.000 2.495 116 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 116 V C -0.200 175.864 176.094 -0.050 0.000 1.031 116 V CA -0.677 61.602 62.300 -0.035 0.000 0.871 116 V CB 1.660 33.464 31.823 -0.033 0.000 0.988 116 V HN 0.661 nan 8.190 nan 0.000 0.432 117 L N 5.183 126.372 121.223 -0.056 0.000 2.451 117 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 117 L C 0.534 177.338 176.870 -0.111 0.000 1.258 117 L CA 0.790 55.580 54.840 -0.083 0.000 1.132 117 L CB -0.529 41.486 42.059 -0.073 0.000 1.361 117 L HN 0.625 nan 8.230 nan 0.000 0.438 118 Q N 3.747 123.476 119.800 -0.118 0.000 2.340 118 Q HA 0.255 4.595 4.340 -0.000 0.000 0.249 118 Q C -0.415 175.452 176.000 -0.222 0.000 0.957 118 Q CA 0.171 55.895 55.803 -0.132 0.000 0.882 118 Q CB 1.178 29.855 28.738 -0.100 0.000 1.235 118 Q HN 0.774 nan 8.270 nan 0.000 0.439 119 E N 2.311 122.380 120.200 -0.218 0.000 2.378 119 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 119 E C -0.175 176.333 176.600 -0.153 0.000 0.910 119 E CA -0.467 55.734 56.400 -0.332 0.000 0.816 119 E CB 0.611 30.041 29.700 -0.450 0.000 1.359 119 E HN 0.240 nan 8.360 nan 0.000 0.397 120 I N 1.100 121.621 120.570 -0.082 0.000 3.062 120 I HA -0.022 4.148 4.170 -0.000 0.000 0.217 120 I C 0.748 176.883 176.117 0.029 0.000 1.045 120 I CA 0.458 61.751 61.300 -0.011 0.000 1.415 120 I CB -1.292 36.759 38.000 0.086 0.000 1.269 120 I HN 0.638 nan 8.210 nan 0.000 0.414 121 H N 2.018 121.161 119.070 0.121 0.000 3.232 121 H HA 0.152 4.708 4.556 -0.000 0.000 0.254 121 H C 0.810 176.312 175.328 0.290 0.000 1.213 121 H CA 0.150 56.304 56.048 0.176 0.000 1.503 121 H CB -0.156 29.688 29.762 0.136 0.000 1.563 121 H HN 0.117 nan 8.280 nan 0.000 0.490 122 R N 1.919 122.611 120.500 0.321 0.000 2.339 122 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 122 R C -0.389 176.048 176.300 0.229 0.000 1.018 122 R CA 0.530 56.837 56.100 0.345 0.000 1.036 122 R CB -0.102 30.339 30.300 0.235 0.000 0.899 122 R HN 0.712 nan 8.270 nan 0.000 0.473 123 D N -0.409 120.156 120.400 0.276 0.000 2.685 123 D HA 0.206 4.846 4.640 -0.000 0.000 0.236 123 D C -0.698 175.753 176.300 0.252 0.000 1.233 123 D CA -0.838 53.319 54.000 0.263 0.000 0.760 123 D CB 0.680 41.749 40.800 0.448 0.000 1.410 123 D HN 0.048 nan 8.370 nan 0.000 0.439 124 I N -1.661 118.971 120.570 0.102 0.000 2.533 124 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 124 I C -0.995 174.984 176.117 -0.230 0.000 1.056 124 I CA -1.365 59.888 61.300 -0.079 0.000 1.057 124 I CB 2.026 39.980 38.000 -0.077 0.000 1.240 124 I HN 0.485 nan 8.210 nan 0.000 0.423 125 L N 7.534 128.429 121.223 -0.547 0.000 2.410 125 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 125 L C -0.549 176.200 176.870 -0.201 0.000 1.152 125 L CA -0.243 54.309 54.840 -0.479 0.000 0.855 125 L CB 1.030 42.687 42.059 -0.671 0.000 1.129 125 L HN 0.699 nan 8.230 nan 0.000 0.463 126 V N 1.502 121.358 119.914 -0.098 0.000 2.891 126 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 126 V C -0.610 175.474 176.094 -0.017 0.000 1.171 126 V CA -1.309 60.959 62.300 -0.054 0.000 0.943 126 V CB 1.525 33.323 31.823 -0.042 0.000 1.037 126 V HN 0.710 nan 8.190 nan 0.000 0.427 127 K N 2.404 122.796 120.400 -0.013 0.000 2.451 127 K HA 0.676 4.995 4.320 -0.000 0.000 0.280 127 K C -0.770 175.836 176.600 0.010 0.000 1.020 127 K CA 0.485 56.775 56.287 0.005 0.000 1.008 127 K CB 0.945 33.447 32.500 0.003 0.000 0.917 127 K HN 1.357 nan 8.250 nan 0.000 0.478 128 V N 2.692 122.620 119.914 0.023 0.000 3.036 128 V HA 0.285 4.405 4.120 -0.000 0.000 0.288 128 V C -1.067 175.046 176.094 0.031 0.000 1.407 128 V CA -0.634 61.679 62.300 0.021 0.000 0.983 128 V CB 2.074 33.908 31.823 0.019 0.000 1.128 128 V HN 0.901 nan 8.190 nan 0.000 0.439 129 S N 5.467 121.180 115.700 0.022 0.000 2.572 129 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 129 S C -1.590 173.026 174.600 0.025 0.000 1.341 129 S CA -0.179 58.035 58.200 0.023 0.000 1.043 129 S CB 1.408 64.616 63.200 0.013 0.000 0.887 129 S HN 0.744 nan 8.310 nan 0.000 0.516 130 P HA -0.053 nan 4.420 nan 0.000 0.218 130 P C 1.155 178.464 177.300 0.014 0.000 1.148 130 P CA 0.992 64.106 63.100 0.023 0.000 0.822 130 P CB 0.135 31.841 31.700 0.010 0.000 0.784 131 R N -0.730 119.774 120.500 0.007 0.000 2.081 131 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 131 R C 0.723 177.023 176.300 0.001 0.000 1.131 131 R CA 0.772 56.872 56.100 0.000 0.000 0.960 131 R CB -1.338 28.960 30.300 -0.004 0.000 0.856 131 R HN 0.248 nan 8.270 nan 0.000 0.436 132 N N 1.439 120.141 118.700 0.003 0.000 2.438 132 N HA 0.013 4.753 4.740 -0.000 0.000 0.267 132 N C -0.381 175.136 175.510 0.011 0.000 1.222 132 N CA 0.624 53.673 53.050 -0.001 0.000 0.930 132 N CB 0.639 39.123 38.487 -0.004 0.000 1.083 132 N HN 0.188 nan 8.380 nan 0.000 0.476 133 I N 3.258 123.833 120.570 0.008 0.000 2.926 133 I HA 0.150 4.320 4.170 -0.000 0.000 0.295 133 I C -2.086 174.047 176.117 0.026 0.000 1.463 133 I CA -1.433 59.887 61.300 0.034 0.000 0.892 133 I CB 1.035 39.064 38.000 0.048 0.000 1.874 133 I HN 0.129 nan 8.210 nan 0.000 0.620 134 P HA 0.140 nan 4.420 nan 0.000 0.270 134 P C 0.456 177.756 177.300 0.000 0.000 1.242 134 P CA 0.139 63.203 63.100 -0.061 0.000 0.768 134 P CB 0.944 32.587 31.700 -0.096 0.000 0.820 135 E N 2.056 122.272 120.200 0.025 0.000 2.273 135 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 135 E C 0.443 177.241 176.600 0.328 0.000 1.002 135 E CA 1.159 57.710 56.400 0.251 0.000 0.828 135 E CB -0.296 29.564 29.700 0.268 0.000 0.747 135 E HN 0.661 nan 8.360 nan 0.000 0.491 136 F N -2.738 117.217 119.950 0.008 0.000 3.265 136 F HA 0.461 4.988 4.527 -0.000 0.000 0.328 136 F C -1.878 173.884 175.800 -0.063 0.000 1.117 136 F CA -1.443 56.523 58.000 -0.056 0.000 0.850 136 F CB 0.805 39.758 39.000 -0.077 0.000 1.470 136 F HN -0.356 nan 8.300 nan 0.000 0.473 137 I N 1.135 121.782 120.570 0.128 0.000 2.533 137 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 137 I C -0.776 175.425 176.117 0.140 0.000 1.056 137 I CA -0.587 60.710 61.300 -0.005 0.000 1.057 137 I CB 2.044 40.017 38.000 -0.044 0.000 1.240 137 I HN 0.550 nan 8.210 nan 0.000 0.423 138 E N 4.174 124.435 120.200 0.100 0.000 2.376 138 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 138 E C -0.977 175.643 176.600 0.032 0.000 1.009 138 E CA -0.125 56.349 56.400 0.124 0.000 0.902 138 E CB 1.056 30.816 29.700 0.099 0.000 0.972 138 E HN 0.264 nan 8.360 nan 0.000 0.439 139 V N 3.834 123.754 119.914 0.010 0.000 2.357 139 V HA 0.019 4.139 4.120 -0.000 0.000 0.284 139 V C 0.245 176.385 176.094 0.076 0.000 1.018 139 V CA -0.745 61.570 62.300 0.025 0.000 0.841 139 V CB 1.353 33.171 31.823 -0.008 0.000 0.991 139 V HN 0.686 nan 8.190 nan 0.000 0.437 140 D N 3.180 123.622 120.400 0.070 0.000 2.504 140 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 140 D C 0.542 176.884 176.300 0.071 0.000 1.203 140 D CA -0.175 53.862 54.000 0.062 0.000 0.847 140 D CB 0.358 41.185 40.800 0.045 0.000 0.973 140 D HN 0.285 nan 8.370 nan 0.000 0.490 141 V N 0.294 120.270 119.914 0.103 0.000 2.434 141 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 141 V C 0.323 176.452 176.094 0.058 0.000 1.005 141 V CA 0.829 63.182 62.300 0.089 0.000 1.089 141 V CB 0.329 32.227 31.823 0.126 0.000 0.978 141 V HN 0.385 nan 8.190 nan 0.000 0.474 142 S N 3.998 119.721 115.700 0.038 0.000 3.324 142 S HA 0.163 4.633 4.470 -0.000 0.000 0.229 142 S C 1.466 176.077 174.600 0.019 0.000 1.043 142 S CA 0.281 58.497 58.200 0.027 0.000 1.107 142 S CB -0.184 63.032 63.200 0.028 0.000 1.057 142 S HN 0.863 nan 8.310 nan 0.000 0.418 143 G N 2.256 111.069 108.800 0.021 0.000 2.776 143 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 143 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 143 G C 0.272 175.180 174.900 0.014 0.000 1.145 143 G CA 0.304 45.414 45.100 0.017 0.000 0.791 143 G HN 0.292 nan 8.290 nan 0.000 0.530 144 L N 1.465 122.694 121.223 0.011 0.000 2.456 144 L HA 0.320 4.660 4.340 -0.000 0.000 0.277 144 L C 0.353 177.222 176.870 -0.003 0.000 1.124 144 L CA -0.090 54.752 54.840 0.003 0.000 0.880 144 L CB 0.327 42.382 42.059 -0.006 0.000 1.192 144 L HN 0.173 nan 8.230 nan 0.000 0.463 145 E N 3.714 123.914 120.200 -0.001 0.000 2.267 145 E HA 0.397 4.747 4.350 -0.000 0.000 0.258 145 E C 0.046 176.642 176.600 -0.007 0.000 1.074 145 E CA -0.751 55.648 56.400 -0.003 0.000 0.915 145 E CB 1.056 30.757 29.700 0.002 0.000 1.186 145 E HN 0.397 nan 8.360 nan 0.000 0.439 146 I N -0.224 120.342 120.570 -0.007 0.000 2.845 146 I HA 0.233 4.403 4.170 -0.000 0.000 0.296 146 I C 1.068 177.182 176.117 -0.006 0.000 1.216 146 I CA 0.721 62.015 61.300 -0.010 0.000 1.438 146 I CB -0.260 37.735 38.000 -0.008 0.000 1.342 146 I HN 0.712 nan 8.210 nan 0.000 0.577 147 G N 3.347 112.142 108.800 -0.008 0.000 2.205 147 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 147 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 147 G C -0.145 174.755 174.900 0.001 0.000 0.980 147 G CA 0.478 45.577 45.100 -0.003 0.000 0.632 147 G HN 0.815 nan 8.290 nan 0.000 0.533 148 D N 0.155 120.553 120.400 -0.003 0.000 2.466 148 D HA 0.782 5.422 4.640 -0.000 0.000 0.262 148 D C 0.520 176.805 176.300 -0.024 0.000 1.177 148 D CA 0.369 54.369 54.000 0.001 0.000 1.035 148 D CB 1.223 42.026 40.800 0.005 0.000 1.105 148 D HN 0.235 nan 8.370 nan 0.000 0.551 149 S N -0.844 114.833 115.700 -0.038 0.000 2.615 149 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 149 S C -1.536 172.944 174.600 -0.200 0.000 1.161 149 S CA -0.776 57.344 58.200 -0.135 0.000 0.817 149 S CB 1.199 64.284 63.200 -0.191 0.000 1.131 149 S HN 0.389 nan 8.310 nan 0.000 0.467 150 L N 1.622 122.668 121.223 -0.294 0.000 2.386 150 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 150 L C -1.450 175.209 176.870 -0.353 0.000 0.993 150 L CA -0.390 54.324 54.840 -0.209 0.000 0.819 150 L CB 1.484 43.521 42.059 -0.036 0.000 1.294 150 L HN 0.841 nan 8.230 nan 0.000 0.414 151 H N 2.084 121.171 119.070 0.028 0.000 2.754 151 H HA 0.532 5.088 4.556 -0.000 0.000 0.352 151 H C 0.554 175.880 175.328 -0.004 0.000 1.213 151 H CA -0.088 55.967 56.048 0.012 0.000 1.244 151 H CB 1.669 31.434 29.762 0.005 0.000 1.843 151 H HN 0.658 nan 8.280 nan 0.000 0.587 152 A N 0.272 123.154 122.820 0.103 0.000 2.014 152 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 152 A C 1.895 179.493 177.584 0.024 0.000 1.163 152 A CA 1.453 53.499 52.037 0.014 0.000 0.652 152 A CB -0.903 18.067 19.000 -0.050 0.000 0.808 152 A HN 0.660 nan 8.150 nan 0.000 0.449 153 S N -0.637 115.091 115.700 0.046 0.000 2.603 153 S HA -0.014 4.456 4.470 -0.000 0.000 0.229 153 S C 0.106 174.725 174.600 0.031 0.000 0.972 153 S CA 0.912 59.125 58.200 0.021 0.000 0.935 153 S CB -0.143 63.056 63.200 -0.001 0.000 0.769 153 S HN 0.445 nan 8.310 nan 0.000 0.536 154 D N 0.807 121.240 120.400 0.055 0.000 2.535 154 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 154 D C -0.166 176.158 176.300 0.040 0.000 1.238 154 D CA -0.192 53.840 54.000 0.053 0.000 0.824 154 D CB 0.281 41.132 40.800 0.085 0.000 1.045 154 D HN 0.379 nan 8.370 nan 0.000 0.500 155 L N 0.795 122.033 121.223 0.026 0.000 2.395 155 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 155 L C 0.831 177.704 176.870 0.005 0.000 1.133 155 L CA -0.459 54.389 54.840 0.014 0.000 0.812 155 L CB 1.056 43.114 42.059 -0.002 0.000 1.125 155 L HN -0.245 nan 8.230 nan 0.000 0.452 156 K N 3.143 123.544 120.400 0.001 0.000 2.263 156 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 156 K C -1.318 175.270 176.600 -0.019 0.000 1.089 156 K CA -0.641 55.643 56.287 -0.006 0.000 0.907 156 K CB 0.433 32.931 32.500 -0.003 0.000 1.148 156 K HN 0.326 nan 8.250 nan 0.000 0.470 157 L N 6.986 128.196 121.223 -0.020 0.000 2.275 157 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 157 L C -1.724 175.127 176.870 -0.032 0.000 1.046 157 L CA -1.707 53.117 54.840 -0.027 0.000 0.805 157 L CB 0.714 42.758 42.059 -0.024 0.000 1.193 157 L HN 0.666 nan 8.230 nan 0.000 0.426 158 P HA 0.283 nan 4.420 nan 0.000 0.272 158 P C -2.628 174.651 177.300 -0.035 0.000 1.240 158 P CA -1.293 61.779 63.100 -0.047 0.000 0.791 158 P CB -0.302 31.358 31.700 -0.066 0.000 0.978 159 P HA 0.110 nan 4.420 nan 0.000 0.267 159 P C 0.866 178.153 177.300 -0.022 0.000 1.200 159 P CA 0.957 64.042 63.100 -0.025 0.000 0.772 159 P CB -0.100 31.585 31.700 -0.025 0.000 0.855 160 G N 0.126 108.916 108.800 -0.016 0.000 2.179 160 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.257 160 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.257 160 G C -0.108 174.786 174.900 -0.011 0.000 1.010 160 G CA 0.119 45.212 45.100 -0.012 0.000 0.736 160 G HN 0.524 nan 8.290 nan 0.000 0.513 161 V N -0.530 119.375 119.914 -0.014 0.000 3.078 161 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 161 V C -0.179 175.906 176.094 -0.016 0.000 1.138 161 V CA -0.379 61.913 62.300 -0.014 0.000 1.007 161 V CB 2.200 34.011 31.823 -0.019 0.000 1.045 161 V HN 0.718 nan 8.190 nan 0.000 0.432 162 E N 2.444 122.634 120.200 -0.016 0.000 2.383 162 E HA 0.650 5.000 4.350 -0.000 0.000 0.275 162 E C -0.956 175.627 176.600 -0.028 0.000 0.918 162 E CA -1.118 55.270 56.400 -0.020 0.000 0.764 162 E CB 2.242 31.933 29.700 -0.015 0.000 1.252 162 E HN 0.693 nan 8.360 nan 0.000 0.449 163 L N 0.104 121.307 121.223 -0.034 0.000 2.433 163 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 163 L C 0.293 177.133 176.870 -0.050 0.000 1.120 163 L CA -0.690 54.120 54.840 -0.049 0.000 0.879 163 L CB 0.451 42.479 42.059 -0.051 0.000 1.232 163 L HN 0.701 nan 8.230 nan 0.000 0.454 164 A N 5.053 127.838 122.820 -0.058 0.000 2.958 164 A HA 0.495 4.815 4.320 -0.000 0.000 0.247 164 A C 0.526 178.070 177.584 -0.067 0.000 1.679 164 A CA 0.319 52.324 52.037 -0.052 0.000 1.345 164 A CB -0.919 18.052 19.000 -0.047 0.000 1.013 164 A HN 0.864 nan 8.150 nan 0.000 0.641 165 V N -3.546 116.329 119.914 -0.065 0.000 3.112 165 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 165 V C 0.010 176.077 176.094 -0.045 0.000 1.364 165 V CA -0.417 61.844 62.300 -0.066 0.000 1.058 165 V CB 1.148 32.905 31.823 -0.110 0.000 1.079 165 V HN 0.598 nan 8.190 nan 0.000 0.463 166 S N 1.116 116.793 115.700 -0.037 0.000 2.528 166 S HA 0.443 4.913 4.470 -0.000 0.000 0.277 166 S C -2.018 172.566 174.600 -0.028 0.000 1.297 166 S CA -0.818 57.368 58.200 -0.023 0.000 1.052 166 S CB 0.577 63.773 63.200 -0.006 0.000 0.917 166 S HN 0.894 nan 8.310 nan 0.000 0.492 167 P HA 0.277 nan 4.420 nan 0.000 0.225 167 P C -0.140 177.150 177.300 -0.017 0.000 1.768 167 P CA 0.361 63.449 63.100 -0.020 0.000 0.943 167 P CB -0.023 31.665 31.700 -0.019 0.000 1.936 168 E N -0.809 119.389 120.200 -0.005 0.000 2.228 168 E HA 0.009 4.359 4.350 -0.000 0.000 0.170 168 E C 0.084 176.730 176.600 0.077 0.000 0.895 168 E CA 0.019 56.419 56.400 0.000 0.000 1.342 168 E CB -0.494 29.188 29.700 -0.029 0.000 2.091 168 E HN 0.054 nan 8.360 nan 0.000 0.754 169 E N 1.126 121.352 120.200 0.043 0.000 2.436 169 E HA 0.140 4.490 4.350 -0.000 0.000 0.262 169 E C -0.100 176.551 176.600 0.085 0.000 1.063 169 E CA 0.705 57.131 56.400 0.043 0.000 0.944 169 E CB 0.625 30.269 29.700 -0.092 0.000 0.950 169 E HN 0.237 nan 8.360 nan 0.000 0.444 170 T N 1.412 116.038 114.554 0.120 0.000 2.849 170 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 170 T C 0.989 175.745 174.700 0.094 0.000 1.004 170 T CA -0.669 61.465 62.100 0.056 0.000 1.021 170 T CB 0.655 69.552 68.868 0.049 0.000 1.013 170 T HN 0.397 nan 8.240 nan 0.000 0.527 171 I N -0.010 120.586 120.570 0.043 0.000 4.197 171 I HA 0.500 4.670 4.170 -0.000 0.000 0.307 171 I C 1.077 177.250 176.117 0.094 0.000 1.236 171 I CA 0.169 61.559 61.300 0.150 0.000 1.321 171 I CB -0.527 37.562 38.000 0.148 0.000 1.309 171 I HN 0.957 nan 8.210 nan 0.000 0.450 172 A N 0.253 123.048 122.820 -0.041 0.000 2.438 172 A HA 0.878 5.198 4.320 -0.000 0.000 0.301 172 A C -1.591 175.914 177.584 -0.131 0.000 1.101 172 A CA 0.237 52.187 52.037 -0.145 0.000 0.621 172 A CB 0.923 19.736 19.000 -0.311 0.000 1.350 172 A HN 0.282 nan 8.150 nan 0.000 0.496 173 A N -1.651 121.089 122.820 -0.134 0.000 2.506 173 A HA 0.752 5.072 4.320 -0.000 0.000 0.305 173 A C -1.873 175.660 177.584 -0.086 0.000 1.166 173 A CA 0.114 52.093 52.037 -0.097 0.000 0.638 173 A CB 0.568 19.523 19.000 -0.074 0.000 1.336 173 A HN 1.867 nan 8.150 nan 0.000 0.493 174 V N 1.485 121.364 119.914 -0.059 0.000 2.501 174 V HA 0.478 4.598 4.120 -0.000 0.000 0.277 174 V C -0.105 175.968 176.094 -0.035 0.000 1.004 174 V CA -0.283 61.988 62.300 -0.048 0.000 0.862 174 V CB 0.748 32.548 31.823 -0.038 0.000 1.035 174 V HN 1.309 nan 8.190 nan 0.000 0.448 175 V N 3.551 123.444 119.914 -0.036 0.000 2.997 175 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 175 V C -2.277 173.804 176.094 -0.022 0.000 1.066 175 V CA -2.041 60.243 62.300 -0.026 0.000 1.039 175 V CB 1.349 33.156 31.823 -0.026 0.000 1.081 175 V HN 0.596 nan 8.190 nan 0.000 0.467 176 P HA 0.502 nan 4.420 nan 0.000 0.284 176 P C -2.503 174.789 177.300 -0.013 0.000 1.292 176 P CA -1.644 61.448 63.100 -0.013 0.000 0.800 176 P CB -0.140 31.555 31.700 -0.010 0.000 1.188 177 P HA 0.082 nan 4.420 nan 0.000 0.327 177 P C -0.161 177.134 177.300 -0.009 0.000 1.342 177 P CA 0.333 63.427 63.100 -0.010 0.000 0.761 177 P CB 0.264 31.959 31.700 -0.009 0.000 1.675 178 E N -3.371 116.825 120.200 -0.007 0.000 2.925 178 E HA 0.085 4.435 4.350 -0.000 0.000 0.109 178 E C -0.242 176.355 176.600 -0.005 0.000 0.832 178 E CA -0.252 56.144 56.400 -0.006 0.000 1.502 178 E CB -1.128 28.568 29.700 -0.007 0.000 0.930 178 E HN 0.082 nan 8.360 nan 0.000 0.374 179 D N 1.346 121.743 120.400 -0.005 0.000 2.006 179 D HA -0.024 4.616 4.640 -0.000 0.000 0.304 179 D C 1.971 178.269 176.300 -0.003 0.000 1.101 179 D CA 1.837 55.835 54.000 -0.004 0.000 0.903 179 D CB 0.305 41.103 40.800 -0.004 0.000 1.058 179 D HN 0.037 nan 8.370 nan 0.000 0.361 180 V N -0.683 119.229 119.914 -0.003 0.000 2.332 180 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 180 V C 2.064 178.157 176.094 -0.002 0.000 1.055 180 V CA 1.753 64.052 62.300 -0.002 0.000 1.038 180 V CB -0.837 30.985 31.823 -0.002 0.000 0.651 180 V HN 0.278 nan 8.190 nan 0.000 0.450 181 E N 1.037 121.236 120.200 -0.002 0.000 2.097 181 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 181 E C 2.255 178.853 176.600 -0.002 0.000 1.000 181 E CA 2.055 58.453 56.400 -0.002 0.000 0.804 181 E CB -0.267 29.432 29.700 -0.002 0.000 0.740 181 E HN 0.725 nan 8.360 nan 0.000 0.454 182 K N 0.278 120.677 120.400 -0.003 0.000 2.044 182 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 182 K C 2.483 179.082 176.600 -0.002 0.000 1.049 182 K CA 0.502 56.787 56.287 -0.002 0.000 0.945 182 K CB -0.151 32.347 32.500 -0.003 0.000 0.724 182 K HN 0.062 nan 8.250 nan 0.000 0.440 183 L N 0.843 122.064 121.223 -0.002 0.000 2.012 183 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 183 L C 2.663 179.532 176.870 -0.002 0.000 1.073 183 L CA 1.416 56.255 54.840 -0.002 0.000 0.748 183 L CB -0.680 41.378 42.059 -0.002 0.000 0.891 183 L HN 0.238 nan 8.230 nan 0.000 0.431 184 A N -0.099 122.721 122.820 -0.002 0.000 1.877 184 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 184 A C 2.177 179.760 177.584 -0.001 0.000 1.186 184 A CA 1.918 53.954 52.037 -0.001 0.000 0.620 184 A CB -0.480 18.520 19.000 -0.001 0.000 0.822 184 A HN 0.418 nan 8.150 nan 0.000 0.443 185 E N 0.342 120.541 120.200 -0.001 0.000 2.047 185 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 185 E C 1.837 178.436 176.600 -0.001 0.000 0.987 185 E CA 1.838 58.237 56.400 -0.001 0.000 0.799 185 E CB -0.336 29.363 29.700 -0.001 0.000 0.752 185 E HN 0.697 nan 8.360 nan 0.000 0.449 186 E N -0.100 120.099 120.200 -0.001 0.000 2.106 186 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 186 E C 2.026 178.626 176.600 -0.001 0.000 0.984 186 E CA 0.883 57.282 56.400 -0.001 0.000 0.806 186 E CB -0.214 29.485 29.700 -0.001 0.000 0.750 186 E HN 0.394 nan 8.360 nan 0.000 0.458 187 A N 1.172 123.992 122.820 -0.001 0.000 1.972 187 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 187 A C 2.260 179.843 177.584 -0.001 0.000 1.169 187 A CA 1.767 53.804 52.037 -0.001 0.000 0.635 187 A CB -0.361 18.639 19.000 -0.001 0.000 0.810 187 A HN 0.295 nan 8.150 nan 0.000 0.446 188 A N -1.051 121.769 122.820 -0.001 0.000 1.997 188 A HA 0.522 4.842 4.320 -0.000 0.000 0.212 188 A C 2.199 179.783 177.584 -0.000 0.000 1.178 188 A CA 1.095 53.132 52.037 -0.001 0.000 0.698 188 A CB -0.539 18.461 19.000 -0.001 0.000 0.842 188 A HN 0.952 nan 8.150 nan 0.000 0.458 189 A N -0.172 122.648 122.820 -0.001 0.000 2.235 189 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 189 A C 0.784 178.368 177.584 -0.000 0.000 1.172 189 A CA 0.306 52.343 52.037 -0.000 0.000 0.786 189 A CB -0.147 18.853 19.000 -0.000 0.000 0.804 189 A HN 0.607 nan 8.150 nan 0.000 0.479 190 E N 0.000 120.200 120.200 -0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440