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 2zbu_1_A DATA FIRST_RESID 2 DATA SEQUENCE IGFLTDWGLK SHYVGVAKAV IKRINPSAEI IDITHEVEPF NVRKASHVLY DATA SEQUENCE RASLDFPPST VFLVVVDYGV GTSRKAIVXK TKNDQYFVAP DNGVLTVVAE DATA SEQUENCE EYGVAEIREI ENRELFYKKN PSFTFHGRDI FAPVAAHLDX GLPLERVGDR DATA SEQUENCE LLSYEVLKXR KPVVENEKVI GEVAIVDTFG NVSTNIPFDL FLKLSVDFDD DATA SEQUENCE VVRVRVGRKE FKAAVAKAFG DVDTGELLVH PDSAGFLEIA VNLGDASQVL DATA SEQUENCE SVKEGDEIEI CR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.995 176.117 -0.204 0.000 1.063 2 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 2 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 3 G N 5.367 113.874 108.800 -0.488 0.000 2.327 3 G HA2 0.545 4.505 3.960 -0.000 0.000 0.302 3 G HA3 0.545 4.505 3.960 -0.000 0.000 0.302 3 G C -1.217 173.679 174.900 -0.006 0.000 1.113 3 G CA -0.142 44.700 45.100 -0.430 0.000 0.921 3 G HN 0.317 nan 8.290 nan 0.000 0.425 4 F N 3.991 123.892 119.950 -0.082 0.000 2.411 4 F HA 0.670 5.197 4.527 -0.000 0.000 0.352 4 F C -0.880 174.790 175.800 -0.215 0.000 1.123 4 F CA -2.113 55.843 58.000 -0.074 0.000 1.044 4 F CB 1.784 40.806 39.000 0.037 0.000 1.135 4 F HN 0.295 nan 8.300 nan 0.000 0.461 5 L N 6.399 127.636 121.223 0.024 0.000 2.438 5 L HA 0.726 5.065 4.340 -0.000 0.000 0.270 5 L C -0.776 175.877 176.870 -0.361 0.000 0.972 5 L CA 0.017 54.680 54.840 -0.295 0.000 0.831 5 L CB 1.949 43.939 42.059 -0.115 0.000 1.273 5 L HN 0.727 nan 8.230 nan 0.000 0.405 6 T N -0.111 114.131 114.554 -0.520 0.000 2.731 6 T HA 0.503 4.853 4.350 -0.000 0.000 0.300 6 T C -0.671 173.858 174.700 -0.285 0.000 1.283 6 T CA 0.029 61.811 62.100 -0.529 0.000 1.005 6 T CB 1.490 69.552 68.868 -1.343 0.000 1.420 6 T HN 0.617 nan 8.240 nan 0.000 0.503 7 D N -0.963 119.363 120.400 -0.125 0.000 2.501 7 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 7 D C 0.324 176.754 176.300 0.217 0.000 1.198 7 D CA -0.461 53.560 54.000 0.034 0.000 0.830 7 D CB -0.257 40.574 40.800 0.051 0.000 1.014 7 D HN 0.555 nan 8.370 nan 0.000 0.496 8 W N 2.014 123.332 121.300 0.029 0.000 2.658 8 W HA 0.426 5.086 4.660 -0.000 0.000 0.263 8 W C 1.378 177.918 176.519 0.035 0.000 1.274 8 W CA 0.542 57.916 57.345 0.048 0.000 1.343 8 W CB -0.798 28.704 29.460 0.070 0.000 1.106 8 W HN 0.278 nan 8.180 nan 0.000 0.615 9 G N 0.230 109.155 108.800 0.209 0.000 2.781 9 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.683 9 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.683 9 G C -0.069 174.877 174.900 0.077 0.000 1.390 9 G CA -0.329 44.834 45.100 0.105 0.000 0.850 9 G HN 0.144 nan 8.290 nan 0.000 0.557 10 L N -0.072 121.169 121.223 0.030 0.000 2.640 10 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 10 L C 2.563 179.423 176.870 -0.018 0.000 1.123 10 L CA 0.833 55.672 54.840 -0.002 0.000 0.900 10 L CB 0.058 42.124 42.059 0.011 0.000 1.146 10 L HN 0.651 nan 8.230 nan 0.000 0.484 11 K N 0.526 120.911 120.400 -0.025 0.000 2.103 11 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 11 K C 0.936 177.483 176.600 -0.088 0.000 1.052 11 K CA 0.811 57.072 56.287 -0.043 0.000 0.945 11 K CB 0.016 32.493 32.500 -0.038 0.000 0.722 11 K HN 0.017 nan 8.250 nan 0.000 0.443 12 S N 0.821 116.422 115.700 -0.166 0.000 2.614 12 S HA 0.037 4.506 4.470 -0.000 0.000 0.265 12 S C 0.638 175.047 174.600 -0.318 0.000 1.303 12 S CA -0.286 57.675 58.200 -0.400 0.000 1.000 12 S CB 0.494 63.144 63.200 -0.917 0.000 0.935 12 S HN 0.589 nan 8.310 nan 0.000 0.551 13 H N 0.673 119.526 119.070 -0.362 0.000 2.547 13 H HA 0.029 4.585 4.556 -0.000 0.000 0.266 13 H C 0.663 175.998 175.328 0.012 0.000 0.988 13 H CA 0.486 56.452 56.048 -0.136 0.000 1.147 13 H CB -0.443 29.263 29.762 -0.092 0.000 1.365 13 H HN 0.617 nan 8.280 nan 0.000 0.589 14 Y N 1.697 121.772 120.300 -0.375 0.000 2.097 14 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 14 Y C 2.914 178.990 175.900 0.294 0.000 1.152 14 Y CA 0.848 58.822 58.100 -0.209 0.000 1.136 14 Y CB -1.061 37.053 38.460 -0.578 0.000 0.975 14 Y HN 0.056 nan 8.280 nan 0.000 0.498 15 V N 0.043 120.247 119.914 0.483 0.000 2.287 15 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 15 V C 2.599 178.890 176.094 0.328 0.000 1.053 15 V CA 2.065 64.584 62.300 0.365 0.000 1.027 15 V CB -1.492 30.192 31.823 -0.232 0.000 0.646 15 V HN 0.585 nan 8.190 nan 0.000 0.447 16 G N 0.393 109.320 108.800 0.211 0.000 2.446 16 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 16 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 16 G C 1.734 176.750 174.900 0.194 0.000 1.168 16 G CA 1.632 46.839 45.100 0.178 0.000 0.771 16 G HN 0.614 nan 8.290 nan 0.000 0.551 17 V N -1.014 119.047 119.914 0.245 0.000 2.515 17 V HA 0.156 4.276 4.120 -0.000 0.000 0.250 17 V C 2.904 179.057 176.094 0.099 0.000 1.058 17 V CA 1.770 64.179 62.300 0.181 0.000 1.064 17 V CB -0.945 31.038 31.823 0.267 0.000 0.675 17 V HN 0.408 nan 8.190 nan 0.000 0.461 18 A N 0.758 123.726 122.820 0.246 0.000 1.898 18 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 18 A C 2.336 179.965 177.584 0.075 0.000 1.181 18 A CA 2.038 54.192 52.037 0.196 0.000 0.620 18 A CB -0.550 18.845 19.000 0.658 0.000 0.819 18 A HN 0.590 nan 8.150 nan 0.000 0.442 19 K N -0.305 120.193 120.400 0.163 0.000 2.097 19 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 19 K C 2.249 178.850 176.600 0.002 0.000 1.049 19 K CA 1.017 57.350 56.287 0.077 0.000 0.933 19 K CB -0.287 32.301 32.500 0.146 0.000 0.717 19 K HN 0.444 nan 8.250 nan 0.000 0.442 20 A N 1.036 123.858 122.820 0.004 0.000 1.930 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 20 A C 2.347 179.869 177.584 -0.103 0.000 1.175 20 A CA 1.180 53.199 52.037 -0.030 0.000 0.627 20 A CB -0.521 18.474 19.000 -0.008 0.000 0.815 20 A HN 0.054 nan 8.150 nan 0.000 0.443 21 V N 0.299 120.095 119.914 -0.198 0.000 2.295 21 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 21 V C 2.425 178.398 176.094 -0.201 0.000 1.049 21 V CA 2.060 64.164 62.300 -0.326 0.000 1.024 21 V CB -0.679 30.810 31.823 -0.557 0.000 0.648 21 V HN 0.580 nan 8.190 nan 0.000 0.447 22 I N -0.478 119.989 120.570 -0.171 0.000 2.127 22 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 22 I C 2.605 178.647 176.117 -0.125 0.000 1.075 22 I CA 1.461 62.665 61.300 -0.160 0.000 1.334 22 I CB -0.479 37.420 38.000 -0.167 0.000 1.040 22 I HN 0.214 nan 8.210 nan 0.000 0.405 23 K N 0.825 121.172 120.400 -0.088 0.000 2.147 23 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 23 K C 2.151 178.720 176.600 -0.052 0.000 1.049 23 K CA 1.239 57.491 56.287 -0.059 0.000 0.936 23 K CB -0.303 32.178 32.500 -0.032 0.000 0.722 23 K HN 0.410 nan 8.250 nan 0.000 0.446 24 R N 0.234 120.700 120.500 -0.056 0.000 2.092 24 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 24 R C 2.452 178.731 176.300 -0.035 0.000 1.119 24 R CA 0.924 57.007 56.100 -0.028 0.000 0.970 24 R CB -0.262 30.035 30.300 -0.006 0.000 0.864 24 R HN 0.128 nan 8.270 nan 0.000 0.440 25 I N 0.354 120.876 120.570 -0.079 0.000 2.233 25 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 25 I C 0.580 176.631 176.117 -0.110 0.000 1.093 25 I CA 0.846 62.073 61.300 -0.122 0.000 1.380 25 I CB 0.010 37.840 38.000 -0.283 0.000 1.067 25 I HN 0.086 nan 8.210 nan 0.000 0.413 26 N N -0.016 118.618 118.700 -0.110 0.000 2.609 26 N HA 0.215 4.954 4.740 -0.000 0.000 0.268 26 N C -2.221 173.253 175.510 -0.060 0.000 1.106 26 N CA -1.949 51.053 53.050 -0.080 0.000 0.823 26 N CB 1.433 39.862 38.487 -0.096 0.000 1.263 26 N HN -0.237 nan 8.380 nan 0.000 0.533 27 P HA -0.025 nan 4.420 nan 0.000 0.223 27 P C 0.364 177.648 177.300 -0.026 0.000 1.144 27 P CA 1.027 64.110 63.100 -0.028 0.000 0.783 27 P CB 0.412 32.102 31.700 -0.018 0.000 0.771 28 S N -1.335 114.346 115.700 -0.031 0.000 2.575 28 S HA 0.274 4.743 4.470 -0.000 0.000 0.215 28 S C 0.968 175.547 174.600 -0.034 0.000 0.966 28 S CA -0.247 57.936 58.200 -0.027 0.000 0.911 28 S CB -0.392 62.793 63.200 -0.025 0.000 0.780 28 S HN 0.139 nan 8.310 nan 0.000 0.514 29 A N 2.008 124.800 122.820 -0.046 0.000 2.540 29 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 29 A C 0.226 177.787 177.584 -0.037 0.000 1.061 29 A CA 0.054 52.057 52.037 -0.056 0.000 0.758 29 A CB 0.040 18.992 19.000 -0.081 0.000 0.991 29 A HN 0.234 nan 8.150 nan 0.000 0.502 30 E N 2.324 122.504 120.200 -0.034 0.000 2.073 30 E HA 0.477 4.827 4.350 -0.000 0.000 0.269 30 E C -1.006 175.595 176.600 0.001 0.000 0.917 30 E CA -0.099 56.295 56.400 -0.010 0.000 0.757 30 E CB 0.235 29.931 29.700 -0.007 0.000 1.111 30 E HN 0.473 nan 8.360 nan 0.000 0.410 31 I N 6.231 126.815 120.570 0.024 0.000 2.297 31 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 31 I C -0.110 176.086 176.117 0.131 0.000 1.033 31 I CA -0.507 60.828 61.300 0.059 0.000 1.253 31 I CB 0.705 38.746 38.000 0.069 0.000 1.396 31 I HN 0.430 nan 8.210 nan 0.000 0.476 32 I N 5.417 126.090 120.570 0.172 0.000 2.355 32 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 32 I C -0.446 175.833 176.117 0.271 0.000 0.999 32 I CA -0.725 60.710 61.300 0.226 0.000 1.163 32 I CB 1.283 39.456 38.000 0.288 0.000 1.316 32 I HN 0.443 nan 8.210 nan 0.000 0.454 33 D N 7.032 127.569 120.400 0.229 0.000 2.371 33 D HA 0.179 4.819 4.640 -0.000 0.000 0.256 33 D C 1.100 177.445 176.300 0.074 0.000 1.193 33 D CA 0.190 54.276 54.000 0.144 0.000 0.881 33 D CB 1.991 42.880 40.800 0.148 0.000 1.143 33 D HN 0.420 nan 8.370 nan 0.000 0.473 34 I N 0.732 121.295 120.570 -0.011 0.000 2.339 34 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 34 I C 1.199 177.260 176.117 -0.093 0.000 1.096 34 I CA 0.857 62.178 61.300 0.036 0.000 1.408 34 I CB 0.385 38.411 38.000 0.043 0.000 1.092 34 I HN 0.341 nan 8.210 nan 0.000 0.423 35 T N -1.568 112.798 114.554 -0.314 0.000 3.094 35 T HA 0.174 4.524 4.350 -0.000 0.000 0.373 35 T C -0.759 173.567 174.700 -0.623 0.000 1.806 35 T CA -0.620 61.280 62.100 -0.334 0.000 1.107 35 T CB 0.395 69.168 68.868 -0.158 0.000 1.632 35 T HN 0.170 nan 8.240 nan 0.000 0.488 36 H N 2.267 121.224 119.070 -0.189 0.000 2.581 36 H HA 0.306 4.862 4.556 -0.000 0.000 0.275 36 H C 0.256 175.502 175.328 -0.137 0.000 1.126 36 H CA -0.172 55.727 56.048 -0.249 0.000 1.097 36 H CB 0.921 30.520 29.762 -0.271 0.000 1.626 36 H HN 0.482 nan 8.280 nan 0.000 0.565 37 E N 1.237 121.402 120.200 -0.058 0.000 2.496 37 E HA 0.137 4.487 4.350 -0.000 0.000 0.202 37 E C 0.353 176.919 176.600 -0.057 0.000 1.021 37 E CA -0.291 56.085 56.400 -0.040 0.000 1.015 37 E CB 0.879 30.556 29.700 -0.038 0.000 1.102 37 E HN 0.052 nan 8.360 nan 0.000 0.452 38 V N 2.183 122.054 119.914 -0.072 0.000 2.740 38 V HA -0.073 4.046 4.120 -0.000 0.000 0.303 38 V C 0.654 176.711 176.094 -0.062 0.000 1.054 38 V CA -0.077 62.186 62.300 -0.061 0.000 1.106 38 V CB 0.515 32.302 31.823 -0.060 0.000 0.957 38 V HN 0.134 nan 8.190 nan 0.000 0.486 39 E N 6.055 126.217 120.200 -0.064 0.000 2.442 39 E HA 0.127 4.476 4.350 -0.000 0.000 0.262 39 E C -2.381 174.120 176.600 -0.164 0.000 1.004 39 E CA -1.337 55.004 56.400 -0.098 0.000 0.928 39 E CB -0.314 29.341 29.700 -0.075 0.000 0.937 39 E HN 0.472 nan 8.360 nan 0.000 0.446 40 P HA -0.132 nan 4.420 nan 0.000 0.259 40 P C -0.581 176.259 177.300 -0.766 0.000 1.163 40 P CA 0.522 63.172 63.100 -0.749 0.000 0.760 40 P CB 0.042 31.073 31.700 -1.115 0.000 0.762 41 F N 0.413 120.434 119.950 0.118 0.000 2.890 41 F HA -0.247 4.280 4.527 -0.000 0.000 0.346 41 F C 0.770 176.643 175.800 0.122 0.000 0.660 41 F CA 0.184 58.280 58.000 0.161 0.000 1.091 41 F CB -2.563 36.478 39.000 0.068 0.000 1.535 41 F HN 0.319 nan 8.300 nan 0.000 0.314 42 N N 1.938 120.724 118.700 0.143 0.000 2.819 42 N HA 0.269 5.008 4.740 -0.000 0.000 0.284 42 N C 1.366 176.936 175.510 0.099 0.000 1.196 42 N CA 0.662 53.772 53.050 0.100 0.000 1.114 42 N CB 0.400 38.906 38.487 0.032 0.000 1.437 42 N HN 0.305 nan 8.380 nan 0.000 0.518 43 V N 1.313 121.317 119.914 0.151 0.000 2.490 43 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 43 V C 2.395 178.511 176.094 0.037 0.000 1.061 43 V CA 1.386 63.751 62.300 0.108 0.000 1.064 43 V CB -0.594 31.328 31.823 0.163 0.000 0.670 43 V HN 0.449 nan 8.190 nan 0.000 0.461 44 R N 1.008 121.532 120.500 0.041 0.000 2.080 44 R HA -0.243 4.096 4.340 -0.000 0.000 0.236 44 R C 2.462 178.779 176.300 0.028 0.000 1.137 44 R CA 2.311 58.416 56.100 0.008 0.000 0.943 44 R CB -0.381 29.945 30.300 0.043 0.000 0.846 44 R HN 0.541 nan 8.270 nan 0.000 0.431 45 K N 0.434 120.870 120.400 0.060 0.000 2.032 45 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 45 K C 1.777 178.399 176.600 0.037 0.000 1.048 45 K CA 1.936 58.265 56.287 0.069 0.000 0.927 45 K CB -0.521 31.997 32.500 0.030 0.000 0.712 45 K HN 0.293 nan 8.250 nan 0.000 0.441 46 A N 0.365 123.187 122.820 0.003 0.000 1.902 46 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 46 A C 2.245 179.799 177.584 -0.050 0.000 1.181 46 A CA 2.389 54.412 52.037 -0.023 0.000 0.623 46 A CB -1.196 17.789 19.000 -0.025 0.000 0.818 46 A HN 0.597 nan 8.150 nan 0.000 0.443 47 S N -0.715 114.927 115.700 -0.096 0.000 2.383 47 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 47 S C 1.914 176.399 174.600 -0.192 0.000 1.030 47 S CA 1.570 59.659 58.200 -0.185 0.000 1.002 47 S CB -0.857 62.182 63.200 -0.269 0.000 0.829 47 S HN 0.688 nan 8.310 nan 0.000 0.467 48 H N 0.777 119.817 119.070 -0.050 0.000 2.343 48 H HA 0.157 4.713 4.556 -0.000 0.000 0.303 48 H C 2.515 177.829 175.328 -0.022 0.000 1.068 48 H CA 1.482 57.502 56.048 -0.047 0.000 1.359 48 H CB -0.622 29.076 29.762 -0.106 0.000 1.402 48 H HN 0.320 nan 8.280 nan 0.000 0.515 49 V N 1.604 121.569 119.914 0.086 0.000 2.287 49 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 49 V C 2.735 178.840 176.094 0.019 0.000 1.053 49 V CA 1.508 63.829 62.300 0.035 0.000 1.027 49 V CB -0.776 31.049 31.823 0.004 0.000 0.646 49 V HN 0.166 nan 8.190 nan 0.000 0.447 50 L N -0.248 120.968 121.223 -0.011 0.000 1.971 50 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 50 L C 2.353 179.197 176.870 -0.044 0.000 1.072 50 L CA 2.532 57.337 54.840 -0.058 0.000 0.758 50 L CB -1.080 40.922 42.059 -0.095 0.000 0.889 50 L HN 0.478 nan 8.230 nan 0.000 0.433 51 Y N 0.680 120.907 120.300 -0.122 0.000 2.081 51 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 51 Y C 2.714 178.636 175.900 0.036 0.000 1.163 51 Y CA 2.245 60.283 58.100 -0.103 0.000 1.135 51 Y CB -0.481 37.895 38.460 -0.141 0.000 0.970 51 Y HN 0.202 nan 8.280 nan 0.000 0.498 52 R N -0.012 120.387 120.500 -0.168 0.000 2.105 52 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 52 R C 2.507 178.774 176.300 -0.056 0.000 1.135 52 R CA 1.365 57.364 56.100 -0.170 0.000 0.967 52 R CB -0.689 29.619 30.300 0.014 0.000 0.861 52 R HN 0.474 nan 8.270 nan 0.000 0.442 53 A N 0.984 123.827 122.820 0.038 0.000 1.929 53 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 53 A C 2.208 180.002 177.584 0.350 0.000 1.176 53 A CA 1.521 53.680 52.037 0.203 0.000 0.628 53 A CB -0.500 18.639 19.000 0.232 0.000 0.816 53 A HN 0.421 nan 8.150 nan 0.000 0.444 54 S N 0.390 116.185 115.700 0.159 0.000 2.419 54 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 54 S C 1.762 176.597 174.600 0.392 0.000 1.019 54 S CA 1.427 59.790 58.200 0.271 0.000 0.982 54 S CB -0.837 62.383 63.200 0.034 0.000 0.789 54 S HN 0.457 nan 8.310 nan 0.000 0.490 55 L N 1.109 122.455 121.223 0.204 0.000 2.261 55 L HA -0.067 4.273 4.340 -0.000 0.000 0.216 55 L C 1.452 178.422 176.870 0.166 0.000 1.114 55 L CA 1.288 56.224 54.840 0.161 0.000 0.777 55 L CB -0.443 41.614 42.059 -0.003 0.000 0.910 55 L HN 0.332 nan 8.230 nan 0.000 0.440 56 D N -1.396 119.127 120.400 0.205 0.000 2.395 56 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 56 D C 0.063 176.380 176.300 0.028 0.000 1.110 56 D CA 0.143 54.196 54.000 0.089 0.000 0.835 56 D CB 0.453 41.261 40.800 0.014 0.000 0.965 56 D HN 0.087 nan 8.370 nan 0.000 0.505 57 F N 2.209 122.245 119.950 0.145 0.000 2.397 57 F HA 0.309 4.836 4.527 -0.000 0.000 0.331 57 F C -1.608 174.238 175.800 0.076 0.000 1.090 57 F CA -1.999 56.075 58.000 0.123 0.000 1.065 57 F CB 1.353 40.500 39.000 0.244 0.000 1.184 57 F HN -0.224 nan 8.300 nan 0.000 0.499 58 P HA 0.163 nan 4.420 nan 0.000 0.274 58 P C -2.775 174.578 177.300 0.087 0.000 1.256 58 P CA -1.445 61.708 63.100 0.087 0.000 0.795 58 P CB 0.105 31.826 31.700 0.035 0.000 1.038 59 P HA -0.001 nan 4.420 nan 0.000 0.272 59 P C -0.035 177.289 177.300 0.039 0.000 1.223 59 P CA 0.307 63.418 63.100 0.019 0.000 0.784 59 P CB 0.236 31.935 31.700 -0.001 0.000 0.923 60 S N -2.051 113.688 115.700 0.064 0.000 3.171 60 S HA -0.107 4.363 4.470 -0.000 0.000 0.279 60 S C 0.457 175.108 174.600 0.085 0.000 1.294 60 S CA 1.152 59.456 58.200 0.173 0.000 1.077 60 S CB -2.083 61.190 63.200 0.121 0.000 1.298 60 S HN 0.717 nan 8.310 nan 0.000 0.666 61 T N 2.015 116.556 114.554 -0.021 0.000 2.907 61 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 61 T C 0.313 174.798 174.700 -0.358 0.000 1.017 61 T CA -0.055 61.895 62.100 -0.249 0.000 1.118 61 T CB 1.131 69.737 68.868 -0.438 0.000 0.948 61 T HN 0.110 nan 8.240 nan 0.000 0.531 62 V N 5.009 124.675 119.914 -0.414 0.000 2.333 62 V HA 0.376 4.496 4.120 -0.000 0.000 0.274 62 V C -0.488 175.308 176.094 -0.496 0.000 1.028 62 V CA -0.684 61.427 62.300 -0.315 0.000 0.851 62 V CB 0.104 31.806 31.823 -0.202 0.000 1.000 62 V HN 0.716 nan 8.190 nan 0.000 0.456 63 F N 5.221 124.976 119.950 -0.324 0.000 2.404 63 F HA 0.508 5.035 4.527 -0.000 0.000 0.345 63 F C 0.004 175.743 175.800 -0.102 0.000 1.110 63 F CA -0.618 57.222 58.000 -0.266 0.000 1.130 63 F CB 1.458 40.260 39.000 -0.330 0.000 1.129 63 F HN 0.306 nan 8.300 nan 0.000 0.500 64 L N 5.747 127.015 121.223 0.075 0.000 2.283 64 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 64 L C -1.084 175.871 176.870 0.141 0.000 1.033 64 L CA -0.506 54.360 54.840 0.044 0.000 0.848 64 L CB 0.696 42.652 42.059 -0.172 0.000 1.226 64 L HN 0.329 nan 8.230 nan 0.000 0.429 65 V N 5.965 125.917 119.914 0.063 0.000 2.313 65 V HA 0.462 4.582 4.120 -0.000 0.000 0.278 65 V C -0.339 175.682 176.094 -0.123 0.000 1.017 65 V CA -0.572 61.733 62.300 0.007 0.000 0.823 65 V CB 1.497 33.339 31.823 0.032 0.000 1.010 65 V HN 0.435 nan 8.190 nan 0.000 0.443 66 V N 5.508 125.372 119.914 -0.083 0.000 2.320 66 V HA 0.361 4.481 4.120 -0.000 0.000 0.268 66 V C -0.302 175.838 176.094 0.078 0.000 1.021 66 V CA -0.410 61.877 62.300 -0.022 0.000 0.813 66 V CB 1.505 33.489 31.823 0.269 0.000 1.054 66 V HN 0.559 nan 8.190 nan 0.000 0.444 67 V N 2.899 122.849 119.914 0.060 0.000 2.305 67 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 67 V C -0.608 175.569 176.094 0.139 0.000 1.020 67 V CA -0.135 62.251 62.300 0.142 0.000 0.811 67 V CB 1.622 33.502 31.823 0.094 0.000 1.031 67 V HN 0.832 nan 8.190 nan 0.000 0.439 68 D N 2.822 123.343 120.400 0.203 0.000 2.513 68 D HA 0.211 4.851 4.640 -0.000 0.000 0.295 68 D C 0.874 177.203 176.300 0.048 0.000 1.202 68 D CA -0.538 53.502 54.000 0.065 0.000 0.849 68 D CB 0.575 41.471 40.800 0.159 0.000 1.116 68 D HN 0.516 nan 8.370 nan 0.000 0.502 69 Y N 0.375 120.766 120.300 0.153 0.000 2.403 69 Y HA 0.149 4.699 4.550 -0.000 0.000 0.291 69 Y C 1.719 177.611 175.900 -0.014 0.000 1.143 69 Y CA 0.986 59.109 58.100 0.039 0.000 1.257 69 Y CB -0.450 37.960 38.460 -0.083 0.000 0.984 69 Y HN 0.225 nan 8.280 nan 0.000 0.550 70 G N 1.275 109.840 108.800 -0.391 0.000 3.383 70 G HA2 0.165 4.125 3.960 -0.000 0.000 0.251 70 G HA3 0.165 4.125 3.960 -0.000 0.000 0.251 70 G C -0.142 174.710 174.900 -0.080 0.000 1.203 70 G CA 0.018 45.011 45.100 -0.177 0.000 0.852 70 G HN 0.284 nan 8.290 nan 0.000 0.531 71 V N 0.527 120.404 119.914 -0.062 0.000 2.694 71 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 71 V C 1.575 177.568 176.094 -0.169 0.000 1.054 71 V CA 1.908 64.138 62.300 -0.116 0.000 1.161 71 V CB 0.619 32.369 31.823 -0.121 0.000 0.916 71 V HN 1.145 nan 8.190 nan 0.000 0.490 72 G N 3.587 112.237 108.800 -0.250 0.000 2.179 72 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 72 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 72 G C 0.361 175.285 174.900 0.040 0.000 0.977 72 G CA 0.955 46.028 45.100 -0.045 0.000 0.641 72 G HN 1.622 nan 8.290 nan 0.000 0.533 73 T N -2.072 112.499 114.554 0.028 0.000 2.880 73 T HA 0.637 4.987 4.350 -0.000 0.000 0.279 73 T C 1.837 176.571 174.700 0.057 0.000 0.990 73 T CA 0.939 63.057 62.100 0.031 0.000 0.938 73 T CB 1.182 70.061 68.868 0.018 0.000 1.206 73 T HN 1.135 nan 8.240 nan 0.000 0.573 74 S N -0.702 115.025 115.700 0.045 0.000 2.595 74 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 74 S C 0.884 175.521 174.600 0.062 0.000 0.974 74 S CA -0.235 57.996 58.200 0.053 0.000 0.942 74 S CB -0.942 62.282 63.200 0.039 0.000 0.766 74 S HN 0.937 nan 8.310 nan 0.000 0.536 75 R N 1.912 122.448 120.500 0.060 0.000 2.640 75 R HA 0.249 4.589 4.340 -0.000 0.000 0.270 75 R C -0.441 175.920 176.300 0.102 0.000 1.024 75 R CA -0.104 56.036 56.100 0.066 0.000 1.085 75 R CB -0.050 30.272 30.300 0.036 0.000 0.963 75 R HN 0.166 nan 8.270 nan 0.000 0.426 76 K N 1.628 122.092 120.400 0.108 0.000 2.202 76 K HA 0.386 4.706 4.320 -0.000 0.000 0.264 76 K C -0.382 176.334 176.600 0.192 0.000 1.010 76 K CA -0.198 56.168 56.287 0.131 0.000 0.940 76 K CB 1.274 33.846 32.500 0.119 0.000 0.983 76 K HN 0.768 nan 8.250 nan 0.000 0.475 77 A N 3.289 126.229 122.820 0.199 0.000 2.288 77 A HA 0.599 4.919 4.320 -0.000 0.000 0.320 77 A C -0.292 177.455 177.584 0.271 0.000 1.217 77 A CA -0.758 51.466 52.037 0.312 0.000 0.840 77 A CB -0.047 18.992 19.000 0.065 0.000 1.179 77 A HN 0.789 nan 8.150 nan 0.000 0.504 78 I N -0.193 120.570 120.570 0.323 0.000 3.174 78 I HA 0.906 5.076 4.170 -0.000 0.000 0.313 78 I C -1.039 175.219 176.117 0.235 0.000 1.155 78 I CA -1.095 60.342 61.300 0.228 0.000 0.977 78 I CB 1.985 40.087 38.000 0.170 0.000 1.248 78 I HN 0.326 nan 8.210 nan 0.000 0.453 82 T N 0.434 114.981 114.554 -0.012 0.000 2.881 82 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 82 T C 1.002 175.674 174.700 -0.046 0.000 0.982 82 T CA -0.812 61.307 62.100 0.031 0.000 0.989 82 T CB 1.357 70.336 68.868 0.186 0.000 1.058 82 T HN 0.578 nan 8.240 nan 0.000 0.529 83 K N 0.492 120.893 120.400 0.001 0.000 2.515 83 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 83 K C 1.484 178.057 176.600 -0.046 0.000 1.038 83 K CA 1.146 57.425 56.287 -0.013 0.000 0.967 83 K CB -0.360 32.156 32.500 0.026 0.000 0.780 83 K HN 0.794 nan 8.250 nan 0.000 0.483 84 N N 0.063 118.699 118.700 -0.108 0.000 2.276 84 N HA -0.030 4.710 4.740 -0.000 0.000 0.212 84 N C -0.770 174.640 175.510 -0.167 0.000 1.127 84 N CA -0.131 52.820 53.050 -0.165 0.000 0.834 84 N CB 0.388 38.659 38.487 -0.361 0.000 1.014 84 N HN -0.136 nan 8.380 nan 0.000 0.491 85 D N -0.098 120.198 120.400 -0.174 0.000 2.981 85 D HA -0.165 4.475 4.640 -0.000 0.000 0.223 85 D C -0.653 175.450 176.300 -0.328 0.000 1.151 85 D CA 0.943 54.802 54.000 -0.234 0.000 0.827 85 D CB -1.241 39.497 40.800 -0.103 0.000 1.101 85 D HN 0.644 nan 8.370 nan 0.000 0.426 86 Q N -0.937 118.680 119.800 -0.304 0.000 2.215 86 Q HA 0.617 4.957 4.340 -0.000 0.000 0.256 86 Q C -0.449 175.288 176.000 -0.439 0.000 0.972 86 Q CA -0.607 55.051 55.803 -0.241 0.000 0.889 86 Q CB 1.370 30.082 28.738 -0.043 0.000 1.281 86 Q HN 0.173 nan 8.270 nan 0.000 0.456 87 Y N 0.158 120.321 120.300 -0.228 0.000 2.446 87 Y HA 0.503 5.052 4.550 -0.000 0.000 0.345 87 Y C -0.905 174.784 175.900 -0.352 0.000 0.984 87 Y CA -0.733 57.286 58.100 -0.136 0.000 1.058 87 Y CB 1.320 39.738 38.460 -0.070 0.000 1.220 87 Y HN 0.433 nan 8.280 nan 0.000 0.455 88 F N 1.674 121.784 119.950 0.265 0.000 2.536 88 F HA 0.567 5.094 4.527 -0.000 0.000 0.322 88 F C -0.819 175.065 175.800 0.140 0.000 1.144 88 F CA -1.182 56.935 58.000 0.196 0.000 0.924 88 F CB 1.565 40.616 39.000 0.085 0.000 1.181 88 F HN 0.057 nan 8.300 nan 0.000 0.438 89 V N 3.531 123.596 119.914 0.252 0.000 2.333 89 V HA 0.884 5.004 4.120 -0.000 0.000 0.274 89 V C -0.044 176.084 176.094 0.056 0.000 1.028 89 V CA -0.305 62.116 62.300 0.201 0.000 0.851 89 V CB 0.646 32.583 31.823 0.189 0.000 1.000 89 V HN 0.947 nan 8.190 nan 0.000 0.456 90 A N 7.247 130.068 122.820 0.001 0.000 2.564 90 A HA 0.925 5.245 4.320 -0.000 0.000 0.291 90 A C -3.207 174.271 177.584 -0.177 0.000 1.102 90 A CA -1.229 50.615 52.037 -0.322 0.000 0.660 90 A CB 1.807 20.737 19.000 -0.116 0.000 1.283 90 A HN 0.501 nan 8.150 nan 0.000 0.430 91 P HA 0.238 nan 4.420 nan 0.000 0.277 91 P C -0.988 176.356 177.300 0.073 0.000 1.240 91 P CA 0.200 63.360 63.100 0.099 0.000 0.798 91 P CB 0.841 32.563 31.700 0.036 0.000 0.979 92 D N 1.953 122.425 120.400 0.121 0.000 2.713 92 D HA 0.012 4.652 4.640 -0.000 0.000 0.229 92 D C 0.401 176.742 176.300 0.068 0.000 1.136 92 D CA -0.186 53.880 54.000 0.109 0.000 1.010 92 D CB -1.178 39.702 40.800 0.134 0.000 1.084 92 D HN 0.180 nan 8.370 nan 0.000 0.495 93 N N 0.916 119.636 118.700 0.033 0.000 2.200 93 N HA 0.186 4.926 4.740 -0.000 0.000 0.224 93 N C 1.246 176.787 175.510 0.052 0.000 1.179 93 N CA 0.031 53.088 53.050 0.012 0.000 0.877 93 N CB 0.563 38.988 38.487 -0.104 0.000 1.072 93 N HN 0.222 nan 8.380 nan 0.000 0.519 94 G N -0.422 108.414 108.800 0.061 0.000 2.175 94 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 94 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 94 G C 0.658 175.563 174.900 0.008 0.000 0.982 94 G CA 0.195 45.327 45.100 0.053 0.000 0.641 94 G HN 0.353 nan 8.290 nan 0.000 0.527 95 V N 0.815 120.725 119.914 -0.007 0.000 2.759 95 V HA 0.155 4.274 4.120 -0.000 0.000 0.256 95 V C 2.127 178.154 176.094 -0.112 0.000 1.080 95 V CA 2.195 64.465 62.300 -0.050 0.000 1.101 95 V CB -0.134 31.664 31.823 -0.042 0.000 0.698 95 V HN 0.490 nan 8.190 nan 0.000 0.477 96 L N -0.437 120.719 121.223 -0.113 0.000 2.685 96 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 96 L C 2.013 178.759 176.870 -0.205 0.000 1.173 96 L CA 0.181 54.877 54.840 -0.239 0.000 0.961 96 L CB -0.512 41.380 42.059 -0.277 0.000 1.217 96 L HN 0.253 nan 8.230 nan 0.000 0.478 97 T N 0.185 114.678 114.554 -0.103 0.000 2.652 97 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 97 T C 2.068 176.666 174.700 -0.169 0.000 1.039 97 T CA 1.531 63.601 62.100 -0.050 0.000 1.153 97 T CB -0.018 68.811 68.868 -0.065 0.000 0.863 97 T HN 0.155 nan 8.240 nan 0.000 0.428 98 V N 2.242 121.994 119.914 -0.270 0.000 2.295 98 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 98 V C 2.855 178.668 176.094 -0.468 0.000 1.049 98 V CA 1.803 63.883 62.300 -0.366 0.000 1.024 98 V CB -1.181 30.419 31.823 -0.371 0.000 0.648 98 V HN 0.525 nan 8.190 nan 0.000 0.447 99 V N -0.429 119.228 119.914 -0.429 0.000 2.427 99 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 99 V C 2.562 178.456 176.094 -0.334 0.000 1.051 99 V CA 1.776 63.798 62.300 -0.464 0.000 1.048 99 V CB -1.523 29.931 31.823 -0.615 0.000 0.666 99 V HN 0.387 nan 8.190 nan 0.000 0.456 100 A N 0.884 123.514 122.820 -0.317 0.000 1.883 100 A HA -0.253 4.066 4.320 -0.000 0.000 0.217 100 A C 2.237 179.752 177.584 -0.114 0.000 1.186 100 A CA 2.312 54.221 52.037 -0.215 0.000 0.624 100 A CB -0.711 18.125 19.000 -0.273 0.000 0.822 100 A HN 0.686 nan 8.150 nan 0.000 0.444 101 E N 0.055 120.171 120.200 -0.139 0.000 2.028 101 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 101 E C 1.900 178.398 176.600 -0.170 0.000 0.988 101 E CA 1.723 58.051 56.400 -0.120 0.000 0.799 101 E CB -0.230 29.387 29.700 -0.138 0.000 0.755 101 E HN 0.521 nan 8.360 nan 0.000 0.447 102 E N -0.686 119.307 120.200 -0.345 0.000 2.106 102 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 102 E C 1.856 178.365 176.600 -0.153 0.000 0.984 102 E CA 1.024 57.190 56.400 -0.390 0.000 0.806 102 E CB -0.267 28.886 29.700 -0.911 0.000 0.750 102 E HN 0.458 nan 8.360 nan 0.000 0.458 103 Y N -0.274 120.005 120.300 -0.035 0.000 2.509 103 Y HA 0.353 4.903 4.550 -0.000 0.000 0.270 103 Y C 1.281 177.179 175.900 -0.004 0.000 1.103 103 Y CA 0.323 58.435 58.100 0.020 0.000 1.278 103 Y CB 0.134 38.630 38.460 0.058 0.000 1.087 103 Y HN 0.010 nan 8.280 nan 0.000 0.542 104 G N 0.543 109.408 108.800 0.108 0.000 2.767 104 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 104 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 104 G C -1.046 173.879 174.900 0.041 0.000 1.213 104 G CA -0.455 44.680 45.100 0.059 0.000 0.803 104 G HN 0.519 nan 8.290 nan 0.000 0.603 105 V N 2.084 122.001 119.914 0.005 0.000 2.435 105 V HA 0.826 4.946 4.120 -0.000 0.000 0.290 105 V C 1.073 177.168 176.094 0.002 0.000 1.030 105 V CA 0.639 62.925 62.300 -0.023 0.000 0.881 105 V CB 1.229 32.985 31.823 -0.112 0.000 0.983 105 V HN 2.411 nan 8.190 nan 0.000 0.445 106 A N 4.764 127.583 122.820 -0.001 0.000 1.984 106 A HA 0.387 4.706 4.320 -0.000 0.000 0.214 106 A C 0.891 178.487 177.584 0.021 0.000 1.173 106 A CA 0.967 53.009 52.037 0.007 0.000 0.673 106 A CB -0.046 18.949 19.000 -0.008 0.000 0.830 106 A HN 1.039 nan 8.150 nan 0.000 0.453 107 E N -1.470 118.743 120.200 0.022 0.000 2.388 107 E HA 0.549 4.898 4.350 -0.000 0.000 0.281 107 E C -2.093 174.538 176.600 0.051 0.000 1.046 107 E CA -0.593 55.833 56.400 0.044 0.000 0.825 107 E CB 1.167 30.904 29.700 0.062 0.000 1.243 107 E HN 0.203 nan 8.360 nan 0.000 0.438 108 I N 2.729 123.334 120.570 0.059 0.000 2.533 108 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 108 I C -0.498 175.671 176.117 0.087 0.000 1.056 108 I CA -0.993 60.348 61.300 0.069 0.000 1.057 108 I CB 1.759 39.792 38.000 0.056 0.000 1.240 108 I HN 0.279 nan 8.210 nan 0.000 0.423 109 R N 3.918 124.479 120.500 0.103 0.000 2.599 109 R HA 0.418 4.757 4.340 -0.000 0.000 0.295 109 R C -0.754 175.611 176.300 0.109 0.000 0.963 109 R CA -0.815 55.343 56.100 0.098 0.000 0.883 109 R CB 2.484 32.843 30.300 0.098 0.000 1.171 109 R HN 0.656 nan 8.270 nan 0.000 0.450 110 E N 2.713 122.971 120.200 0.096 0.000 2.301 110 E HA 0.207 4.556 4.350 -0.000 0.000 0.275 110 E C -0.353 176.309 176.600 0.105 0.000 1.030 110 E CA -0.526 55.938 56.400 0.106 0.000 0.852 110 E CB 0.852 30.606 29.700 0.089 0.000 1.060 110 E HN 0.427 nan 8.360 nan 0.000 0.401 111 I N 4.923 125.569 120.570 0.126 0.000 2.406 111 I HA -0.002 4.168 4.170 -0.000 0.000 0.293 111 I C 0.665 176.860 176.117 0.129 0.000 1.101 111 I CA 0.642 62.023 61.300 0.135 0.000 1.334 111 I CB 0.324 38.411 38.000 0.145 0.000 1.421 111 I HN 0.706 nan 8.210 nan 0.000 0.513 112 E N 3.038 123.285 120.200 0.078 0.000 2.500 112 E HA 0.033 4.383 4.350 -0.000 0.000 0.217 112 E C 0.287 176.830 176.600 -0.094 0.000 0.848 112 E CA -0.178 56.236 56.400 0.022 0.000 1.217 112 E CB 0.385 30.091 29.700 0.010 0.000 1.217 112 E HN 0.455 nan 8.360 nan 0.000 0.573 113 N N 2.293 120.929 118.700 -0.106 0.000 2.406 113 N HA 0.020 4.760 4.740 -0.000 0.000 0.269 113 N C 0.452 175.676 175.510 -0.477 0.000 1.210 113 N CA 0.186 53.108 53.050 -0.213 0.000 0.966 113 N CB 0.298 38.704 38.487 -0.135 0.000 1.293 113 N HN 0.063 nan 8.380 nan 0.000 0.491 114 R N 1.568 121.647 120.500 -0.703 0.000 2.285 114 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 114 R C 0.617 176.494 176.300 -0.704 0.000 1.068 114 R CA 0.593 55.934 56.100 -1.264 0.000 1.004 114 R CB 0.294 30.069 30.300 -0.875 0.000 0.873 114 R HN 0.503 nan 8.270 nan 0.000 0.467 115 E N 0.671 120.635 120.200 -0.394 0.000 2.418 115 E HA -0.084 4.265 4.350 -0.000 0.000 0.197 115 E C 1.546 178.031 176.600 -0.191 0.000 1.026 115 E CA 0.749 57.007 56.400 -0.236 0.000 0.862 115 E CB 0.123 29.707 29.700 -0.193 0.000 0.799 115 E HN 0.410 nan 8.360 nan 0.000 0.518 116 L N 0.023 121.132 121.223 -0.191 0.000 2.558 116 L HA 0.093 4.433 4.340 -0.000 0.000 0.225 116 L C 0.489 177.569 176.870 0.350 0.000 1.128 116 L CA -0.169 54.651 54.840 -0.033 0.000 0.868 116 L CB -0.099 41.963 42.059 0.004 0.000 1.006 116 L HN -0.089 nan 8.230 nan 0.000 0.454 117 F N -0.910 119.049 119.950 0.015 0.000 2.440 117 F HA -0.004 4.523 4.527 0.000 0.000 0.323 117 F C 1.382 177.239 175.800 0.096 0.000 1.192 117 F CA -1.053 56.961 58.000 0.024 0.000 1.252 117 F CB 0.023 38.992 39.000 -0.050 0.000 1.214 117 F HN -0.129 nan 8.300 nan 0.000 0.578 118 Y N 1.224 121.598 120.300 0.124 0.000 2.206 118 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 118 Y C 0.320 176.247 175.900 0.045 0.000 1.123 118 Y CA 1.240 59.366 58.100 0.043 0.000 1.142 118 Y CB 0.089 38.521 38.460 -0.046 0.000 1.006 118 Y HN 0.338 nan 8.280 nan 0.000 0.518 119 K N 0.582 120.881 120.400 -0.168 0.000 2.318 119 K HA 0.211 4.530 4.320 -0.000 0.000 0.249 119 K C 0.412 176.987 176.600 -0.042 0.000 0.942 119 K CA -0.732 55.390 56.287 -0.274 0.000 0.808 119 K CB 2.569 34.854 32.500 -0.360 0.000 1.189 119 K HN -0.169 nan 8.250 nan 0.000 0.428 120 K N 0.892 121.254 120.400 -0.063 0.000 2.097 120 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 120 K C -0.164 176.445 176.600 0.015 0.000 1.049 120 K CA 1.512 57.791 56.287 -0.013 0.000 0.933 120 K CB 0.087 32.561 32.500 -0.044 0.000 0.717 120 K HN 0.400 nan 8.250 nan 0.000 0.442 121 N N 1.374 120.053 118.700 -0.034 0.000 2.816 121 N HA 0.217 4.957 4.740 -0.000 0.000 0.236 121 N C -2.781 172.674 175.510 -0.093 0.000 1.076 121 N CA -1.439 51.587 53.050 -0.041 0.000 0.902 121 N CB 1.467 39.918 38.487 -0.061 0.000 1.149 121 N HN -0.050 nan 8.380 nan 0.000 0.506 122 P HA -0.008 nan 4.420 nan 0.000 0.265 122 P C 0.077 177.282 177.300 -0.158 0.000 1.193 122 P CA -0.102 62.917 63.100 -0.135 0.000 0.765 122 P CB 0.504 32.047 31.700 -0.261 0.000 0.823 123 S N 1.896 117.522 115.700 -0.124 0.000 2.584 123 S HA 0.114 4.584 4.470 -0.000 0.000 0.270 123 S C 0.701 175.263 174.600 -0.063 0.000 1.346 123 S CA -0.157 57.910 58.200 -0.222 0.000 1.018 123 S CB -0.024 63.148 63.200 -0.046 0.000 0.899 123 S HN 0.209 nan 8.310 nan 0.000 0.542 124 F N 0.649 120.657 119.950 0.096 0.000 2.367 124 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 124 F C 2.430 178.163 175.800 -0.112 0.000 1.094 124 F CA 0.827 58.855 58.000 0.046 0.000 1.409 124 F CB -1.043 37.971 39.000 0.023 0.000 1.064 124 F HN 0.788 nan 8.300 nan 0.000 0.528 125 T N -4.337 110.265 114.554 0.079 0.000 3.132 125 T HA 0.187 4.537 4.350 -0.000 0.000 0.274 125 T C 0.108 174.799 174.700 -0.015 0.000 1.011 125 T CA 0.036 62.117 62.100 -0.031 0.000 0.899 125 T CB -0.394 68.463 68.868 -0.019 0.000 1.089 125 T HN 0.030 nan 8.240 nan 0.000 0.543 126 F N 2.436 122.298 119.950 -0.145 0.000 2.576 126 F HA 0.406 4.933 4.527 -0.000 0.000 0.365 126 F C 0.369 176.195 175.800 0.043 0.000 1.506 126 F CA -2.037 55.873 58.000 -0.151 0.000 1.113 126 F CB -0.027 38.837 39.000 -0.225 0.000 1.293 126 F HN 0.065 nan 8.300 nan 0.000 0.540 127 H N 0.397 119.540 119.070 0.121 0.000 2.489 127 H HA 0.031 4.587 4.556 -0.000 0.000 0.293 127 H C 2.352 177.698 175.328 0.029 0.000 1.066 127 H CA 0.873 56.865 56.048 -0.093 0.000 1.305 127 H CB -0.479 29.153 29.762 -0.217 0.000 1.386 127 H HN 0.516 nan 8.280 nan 0.000 0.551 128 G N 0.517 109.620 108.800 0.504 0.000 2.476 128 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 128 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 128 G C 1.902 176.886 174.900 0.141 0.000 1.164 128 G CA 0.906 46.416 45.100 0.684 0.000 0.768 128 G HN 0.385 nan 8.290 nan 0.000 0.560 129 R N 0.043 120.158 120.500 -0.642 0.000 2.066 129 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 129 R C 1.746 177.842 176.300 -0.339 0.000 1.122 129 R CA 1.401 57.071 56.100 -0.717 0.000 0.974 129 R CB -0.102 29.335 30.300 -1.438 0.000 0.871 129 R HN 0.190 nan 8.270 nan 0.000 0.435 130 D N -0.353 119.889 120.400 -0.264 0.000 2.289 130 D HA 0.021 4.661 4.640 -0.000 0.000 0.207 130 D C 1.576 177.680 176.300 -0.328 0.000 0.966 130 D CA 0.928 54.851 54.000 -0.128 0.000 0.868 130 D CB 0.473 41.188 40.800 -0.142 0.000 0.943 130 D HN 0.365 nan 8.370 nan 0.000 0.514 131 I N -1.545 118.757 120.570 -0.448 0.000 3.669 131 I HA -0.003 4.167 4.170 -0.000 0.000 0.255 131 I C 1.419 177.353 176.117 -0.305 0.000 1.144 131 I CA -0.088 60.805 61.300 -0.677 0.000 1.447 131 I CB 0.021 37.323 38.000 -1.163 0.000 1.622 131 I HN -0.245 nan 8.210 nan 0.000 0.435 132 F N 2.121 122.036 119.950 -0.058 0.000 2.046 132 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 132 F C 2.730 178.525 175.800 -0.009 0.000 1.123 132 F CA 1.757 59.770 58.000 0.022 0.000 1.199 132 F CB -1.192 37.873 39.000 0.109 0.000 0.972 132 F HN 0.033 nan 8.300 nan 0.000 0.474 133 A N 0.539 123.453 122.820 0.158 0.000 1.883 133 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 133 A C -0.034 177.518 177.584 -0.053 0.000 1.186 133 A CA 1.925 53.952 52.037 -0.017 0.000 0.624 133 A CB -2.197 16.763 19.000 -0.066 0.000 0.822 133 A HN 0.298 nan 8.150 nan 0.000 0.444 134 P HA -0.059 nan 4.420 nan 0.000 0.219 134 P C 1.596 178.955 177.300 0.100 0.000 1.150 134 P CA 1.224 64.327 63.100 0.005 0.000 0.814 134 P CB -0.180 31.588 31.700 0.114 0.000 0.787 135 V N 1.053 121.056 119.914 0.149 0.000 2.358 135 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 135 V C 2.873 179.029 176.094 0.104 0.000 1.047 135 V CA 2.198 64.611 62.300 0.188 0.000 1.035 135 V CB -1.658 30.273 31.823 0.179 0.000 0.658 135 V HN 0.094 nan 8.190 nan 0.000 0.452 136 A N 0.001 122.849 122.820 0.047 0.000 1.902 136 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 136 A C 2.432 179.965 177.584 -0.086 0.000 1.181 136 A CA 2.158 54.178 52.037 -0.029 0.000 0.623 136 A CB -0.788 18.167 19.000 -0.074 0.000 0.818 136 A HN 0.570 nan 8.150 nan 0.000 0.443 137 A N -0.969 121.777 122.820 -0.123 0.000 1.883 137 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 137 A C 2.088 179.560 177.584 -0.186 0.000 1.186 137 A CA 1.690 53.611 52.037 -0.193 0.000 0.624 137 A CB -0.984 17.852 19.000 -0.273 0.000 0.822 137 A HN 0.657 nan 8.150 nan 0.000 0.444 138 H N -0.219 118.825 119.070 -0.043 0.000 2.321 138 H HA -0.067 4.489 4.556 0.000 0.000 0.300 138 H C 2.151 177.435 175.328 -0.074 0.000 1.087 138 H CA 1.751 57.773 56.048 -0.043 0.000 1.319 138 H CB -0.454 29.297 29.762 -0.019 0.000 1.379 138 H HN 0.421 nan 8.280 nan 0.000 0.501 139 L N 0.343 121.579 121.223 0.022 0.000 2.046 139 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 139 L C 1.301 178.081 176.870 -0.150 0.000 1.077 139 L CA 0.837 55.617 54.840 -0.101 0.000 0.747 139 L CB -0.392 41.579 42.059 -0.148 0.000 0.896 139 L HN 0.182 nan 8.230 nan 0.000 0.432 143 L N 2.552 123.750 121.223 -0.040 0.000 2.499 143 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 143 L C -1.963 174.870 176.870 -0.061 0.000 1.195 143 L CA -0.997 53.822 54.840 -0.034 0.000 0.882 143 L CB 0.305 42.358 42.059 -0.010 0.000 1.133 143 L HN -0.123 nan 8.230 nan 0.000 0.483 144 P HA -0.010 nan 4.420 nan 0.000 0.268 144 P C 0.427 177.710 177.300 -0.029 0.000 1.205 144 P CA -0.362 62.717 63.100 -0.034 0.000 0.771 144 P CB 0.678 32.369 31.700 -0.016 0.000 0.858 145 L N 3.996 125.211 121.223 -0.012 0.000 2.079 145 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 145 L C 1.908 178.800 176.870 0.037 0.000 1.081 145 L CA 1.907 56.763 54.840 0.026 0.000 0.752 145 L CB -1.128 40.998 42.059 0.112 0.000 0.896 145 L HN 0.506 nan 8.230 nan 0.000 0.433 146 E N -1.740 118.478 120.200 0.030 0.000 2.338 146 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 146 E C 1.545 178.150 176.600 0.008 0.000 1.007 146 E CA 0.504 56.919 56.400 0.025 0.000 0.849 146 E CB -0.302 29.410 29.700 0.021 0.000 0.774 146 E HN 0.348 nan 8.360 nan 0.000 0.506 147 R N 0.796 121.292 120.500 -0.007 0.000 2.307 147 R HA 0.069 4.408 4.340 -0.000 0.000 0.199 147 R C 1.983 178.268 176.300 -0.026 0.000 1.000 147 R CA 0.299 56.383 56.100 -0.026 0.000 1.023 147 R CB -0.426 29.846 30.300 -0.046 0.000 0.908 147 R HN 0.190 nan 8.270 nan 0.000 0.473 148 V N -0.425 119.490 119.914 0.002 0.000 2.453 148 V HA 0.048 4.168 4.120 -0.000 0.000 0.247 148 V C 1.371 177.480 176.094 0.025 0.000 1.048 148 V CA 1.693 64.008 62.300 0.024 0.000 1.049 148 V CB -0.367 31.491 31.823 0.060 0.000 0.672 148 V HN 0.564 nan 8.190 nan 0.000 0.457 149 G N -1.158 107.655 108.800 0.023 0.000 2.352 149 G HA2 0.088 4.048 3.960 -0.000 0.000 0.283 149 G HA3 0.088 4.048 3.960 -0.000 0.000 0.283 149 G C -1.948 172.970 174.900 0.031 0.000 1.308 149 G CA -0.620 44.493 45.100 0.021 0.000 0.892 149 G HN 0.033 nan 8.290 nan 0.000 0.504 150 D N 0.506 120.925 120.400 0.032 0.000 2.360 150 D HA 0.372 5.012 4.640 -0.000 0.000 0.242 150 D C 0.851 177.181 176.300 0.049 0.000 1.184 150 D CA 0.174 54.195 54.000 0.035 0.000 0.930 150 D CB 0.628 41.447 40.800 0.031 0.000 1.161 150 D HN 0.393 nan 8.370 nan 0.000 0.447 151 R N 0.336 120.865 120.500 0.048 0.000 2.582 151 R HA 0.479 4.818 4.340 -0.000 0.000 0.271 151 R C -0.258 176.078 176.300 0.061 0.000 1.078 151 R CA -0.480 55.654 56.100 0.057 0.000 1.127 151 R CB 0.692 31.022 30.300 0.051 0.000 1.038 151 R HN 0.286 nan 8.270 nan 0.000 0.500 152 L N 2.566 123.833 121.223 0.073 0.000 2.362 152 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 152 L C 0.819 177.741 176.870 0.087 0.000 1.002 152 L CA -0.475 54.414 54.840 0.081 0.000 0.818 152 L CB 1.890 44.009 42.059 0.099 0.000 1.298 152 L HN 0.542 nan 8.230 nan 0.000 0.420 153 L N 1.012 122.285 121.223 0.083 0.000 2.616 153 L HA 0.196 4.536 4.340 -0.000 0.000 0.229 153 L C 0.492 177.429 176.870 0.113 0.000 1.110 153 L CA 0.195 55.086 54.840 0.085 0.000 0.884 153 L CB 0.231 42.326 42.059 0.059 0.000 1.115 153 L HN 0.724 nan 8.230 nan 0.000 0.481 154 S N -0.877 114.902 115.700 0.132 0.000 2.671 154 S HA 0.691 5.161 4.470 -0.000 0.000 0.277 154 S C -1.115 173.623 174.600 0.230 0.000 1.165 154 S CA -0.651 57.633 58.200 0.141 0.000 0.822 154 S CB 2.258 65.474 63.200 0.026 0.000 1.150 154 S HN 0.161 nan 8.310 nan 0.000 0.479 155 Y N -1.714 118.595 120.300 0.014 0.000 2.624 155 Y HA 0.701 5.251 4.550 -0.000 0.000 0.334 155 Y C -1.051 174.851 175.900 0.004 0.000 1.155 155 Y CA -1.206 56.902 58.100 0.014 0.000 1.046 155 Y CB 0.498 38.964 38.460 0.011 0.000 1.316 155 Y HN 0.531 nan 8.280 nan 0.000 0.457 156 E N 1.854 122.058 120.200 0.006 0.000 2.376 156 E HA 0.333 4.683 4.350 -0.000 0.000 0.266 156 E C -0.892 175.647 176.600 -0.102 0.000 1.009 156 E CA -0.093 56.268 56.400 -0.065 0.000 0.902 156 E CB 1.745 31.461 29.700 0.027 0.000 0.972 156 E HN 0.533 nan 8.360 nan 0.000 0.439 157 V N 4.503 124.315 119.914 -0.170 0.000 2.604 157 V HA 0.312 4.432 4.120 -0.000 0.000 0.305 157 V C 0.316 176.374 176.094 -0.061 0.000 1.043 157 V CA -0.790 61.432 62.300 -0.130 0.000 0.888 157 V CB 1.656 33.347 31.823 -0.221 0.000 0.995 157 V HN 0.483 nan 8.190 nan 0.000 0.429 158 L N 4.271 125.473 121.223 -0.036 0.000 2.326 158 L HA 0.428 4.767 4.340 -0.000 0.000 0.278 158 L C 0.680 177.529 176.870 -0.036 0.000 1.092 158 L CA -0.367 54.457 54.840 -0.028 0.000 0.810 158 L CB 0.917 42.956 42.059 -0.033 0.000 1.153 158 L HN 0.636 nan 8.230 nan 0.000 0.439 162 K N 5.680 126.090 120.400 0.016 0.000 2.412 162 K HA 0.219 4.538 4.320 -0.000 0.000 0.284 162 K C -1.985 174.631 176.600 0.027 0.000 1.046 162 K CA -0.895 55.406 56.287 0.023 0.000 0.999 162 K CB 0.575 33.084 32.500 0.014 0.000 0.941 162 K HN 0.281 nan 8.250 nan 0.000 0.474 163 P HA 0.048 nan 4.420 nan 0.000 0.271 163 P C -0.891 176.430 177.300 0.034 0.000 1.216 163 P CA -0.439 62.684 63.100 0.040 0.000 0.776 163 P CB 0.994 32.728 31.700 0.057 0.000 0.881 164 V N 0.017 119.948 119.914 0.027 0.000 3.160 164 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 164 V C -0.583 175.521 176.094 0.016 0.000 1.181 164 V CA -1.091 61.220 62.300 0.018 0.000 1.047 164 V CB 1.912 33.741 31.823 0.010 0.000 1.068 164 V HN 0.207 nan 8.190 nan 0.000 0.441 165 V N 2.747 122.664 119.914 0.004 0.000 2.318 165 V HA 0.644 4.764 4.120 -0.000 0.000 0.271 165 V C -0.572 175.517 176.094 -0.008 0.000 1.030 165 V CA -0.028 62.269 62.300 -0.004 0.000 0.844 165 V CB 0.544 32.352 31.823 -0.025 0.000 1.015 165 V HN 1.148 nan 8.190 nan 0.000 0.460 166 E N 4.671 124.869 120.200 -0.002 0.000 2.244 166 E HA 0.500 4.849 4.350 -0.000 0.000 0.260 166 E C -0.409 176.189 176.600 -0.004 0.000 0.884 166 E CA -0.932 55.465 56.400 -0.004 0.000 0.777 166 E CB 0.808 30.508 29.700 0.000 0.000 1.197 166 E HN 0.411 nan 8.360 nan 0.000 0.416 167 N N 3.600 122.294 118.700 -0.010 0.000 2.699 167 N HA -0.211 4.529 4.740 -0.000 0.000 0.257 167 N C -0.666 174.837 175.510 -0.012 0.000 1.077 167 N CA 1.080 54.124 53.050 -0.010 0.000 0.702 167 N CB -0.965 37.520 38.487 -0.004 0.000 0.886 167 N HN 0.936 nan 8.380 nan 0.000 0.549 168 E N -2.878 117.307 120.200 -0.024 0.000 3.426 168 E HA -0.339 4.010 4.350 -0.000 0.000 0.291 168 E C 0.231 176.820 176.600 -0.019 0.000 0.898 168 E CA 1.919 58.299 56.400 -0.033 0.000 0.970 168 E CB -0.872 28.811 29.700 -0.028 0.000 1.489 168 E HN 0.879 nan 8.360 nan 0.000 0.461 169 K N -0.611 119.788 120.400 -0.001 0.000 2.480 169 K HA 0.712 5.032 4.320 -0.000 0.000 0.258 169 K C -0.545 176.076 176.600 0.035 0.000 0.990 169 K CA -0.797 55.507 56.287 0.028 0.000 0.857 169 K CB 2.441 34.961 32.500 0.035 0.000 1.384 169 K HN 0.070 nan 8.250 nan 0.000 0.446 170 V N -0.820 119.133 119.914 0.066 0.000 2.531 170 V HA 0.601 4.721 4.120 -0.000 0.000 0.301 170 V C -0.611 175.517 176.094 0.057 0.000 1.034 170 V CA -0.814 61.524 62.300 0.064 0.000 0.865 170 V CB 1.002 32.885 31.823 0.100 0.000 0.995 170 V HN 0.789 nan 8.190 nan 0.000 0.424 171 I N 4.300 124.895 120.570 0.041 0.000 2.412 171 I HA 0.906 5.076 4.170 -0.000 0.000 0.296 171 I C 0.859 176.995 176.117 0.032 0.000 0.987 171 I CA -0.023 61.297 61.300 0.034 0.000 1.180 171 I CB 1.838 39.853 38.000 0.026 0.000 1.340 171 I HN 0.999 nan 8.210 nan 0.000 0.455 172 G N 4.493 113.308 108.800 0.025 0.000 2.731 172 G HA2 0.598 4.557 3.960 -0.000 0.000 0.309 172 G HA3 0.598 4.557 3.960 -0.000 0.000 0.309 172 G C -1.652 173.249 174.900 0.002 0.000 1.273 172 G CA -0.412 44.699 45.100 0.018 0.000 0.798 172 G HN 0.531 nan 8.290 nan 0.000 0.509 173 E N -1.133 119.056 120.200 -0.018 0.000 2.367 173 E HA 0.489 4.839 4.350 -0.000 0.000 0.273 173 E C -1.117 175.440 176.600 -0.072 0.000 0.903 173 E CA -0.861 55.518 56.400 -0.035 0.000 0.764 173 E CB 3.155 32.835 29.700 -0.033 0.000 1.252 173 E HN 0.222 nan 8.360 nan 0.000 0.446 174 V N 2.351 122.226 119.914 -0.066 0.000 2.439 174 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 174 V C 0.756 176.769 176.094 -0.135 0.000 1.040 174 V CA 0.675 62.923 62.300 -0.086 0.000 1.002 174 V CB 0.585 32.375 31.823 -0.055 0.000 1.000 174 V HN 0.922 nan 8.190 nan 0.000 0.477 175 A N 6.081 128.769 122.820 -0.220 0.000 1.924 175 A HA 0.447 4.767 4.320 -0.000 0.000 0.211 175 A C 0.717 178.175 177.584 -0.210 0.000 1.198 175 A CA 0.730 52.562 52.037 -0.343 0.000 0.657 175 A CB 0.184 18.783 19.000 -0.668 0.000 0.852 175 A HN 0.649 nan 8.150 nan 0.000 0.454 176 I N -0.093 120.384 120.570 -0.156 0.000 2.610 176 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 176 I C -1.561 174.527 176.117 -0.049 0.000 1.163 176 I CA -0.643 60.605 61.300 -0.087 0.000 1.044 176 I CB 2.593 40.546 38.000 -0.078 0.000 1.251 176 I HN -0.173 nan 8.210 nan 0.000 0.424 177 V N 5.149 125.044 119.914 -0.033 0.000 2.347 177 V HA 0.237 4.357 4.120 -0.000 0.000 0.280 177 V C -0.244 175.843 176.094 -0.011 0.000 1.021 177 V CA -0.506 61.785 62.300 -0.015 0.000 0.847 177 V CB 1.386 33.197 31.823 -0.022 0.000 0.990 177 V HN 0.810 nan 8.190 nan 0.000 0.444 178 D N 3.156 123.567 120.400 0.019 0.000 2.478 178 D HA 0.130 4.770 4.640 -0.000 0.000 0.269 178 D C 1.181 177.439 176.300 -0.069 0.000 1.232 178 D CA -0.325 53.677 54.000 0.003 0.000 1.059 178 D CB 0.541 41.398 40.800 0.094 0.000 1.104 178 D HN 0.331 nan 8.370 nan 0.000 0.566 179 T N -0.764 113.661 114.554 -0.215 0.000 2.929 179 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 179 T C 1.170 175.639 174.700 -0.386 0.000 1.085 179 T CA 0.950 62.839 62.100 -0.352 0.000 1.125 179 T CB -0.473 68.090 68.868 -0.508 0.000 0.874 179 T HN 0.336 nan 8.240 nan 0.000 0.494 180 F N 0.724 120.639 119.950 -0.059 0.000 2.743 180 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 180 F C 2.088 177.839 175.800 -0.082 0.000 1.131 180 F CA 0.047 57.992 58.000 -0.092 0.000 1.426 180 F CB -0.463 38.449 39.000 -0.146 0.000 1.116 180 F HN 0.288 nan 8.300 nan 0.000 0.583 181 G N -0.193 108.652 108.800 0.076 0.000 2.175 181 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 181 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 181 G C 0.128 175.059 174.900 0.052 0.000 0.982 181 G CA -0.361 44.761 45.100 0.036 0.000 0.641 181 G HN 0.253 nan 8.290 nan 0.000 0.527 182 N N 0.043 118.807 118.700 0.108 0.000 2.407 182 N HA 0.296 5.036 4.740 -0.000 0.000 0.250 182 N C 0.219 175.773 175.510 0.072 0.000 1.236 182 N CA 0.469 53.589 53.050 0.117 0.000 0.879 182 N CB 1.451 40.058 38.487 0.200 0.000 1.088 182 N HN 0.168 nan 8.380 nan 0.000 0.450 183 V N 1.327 121.272 119.914 0.051 0.000 2.275 183 V HA 0.122 4.242 4.120 -0.000 0.000 0.272 183 V C 0.460 176.550 176.094 -0.006 0.000 1.028 183 V CA -0.620 61.684 62.300 0.006 0.000 0.810 183 V CB 0.826 32.637 31.823 -0.019 0.000 1.043 183 V HN 0.598 nan 8.190 nan 0.000 0.453 184 S N 4.001 119.688 115.700 -0.020 0.000 2.537 184 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 184 S C 0.504 175.046 174.600 -0.097 0.000 1.272 184 S CA -0.142 58.031 58.200 -0.045 0.000 1.050 184 S CB 0.959 64.131 63.200 -0.048 0.000 0.961 184 S HN 0.943 nan 8.310 nan 0.000 0.496 185 T N 1.690 116.201 114.554 -0.071 0.000 2.893 185 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 185 T C 0.773 175.374 174.700 -0.164 0.000 0.991 185 T CA -0.691 61.353 62.100 -0.093 0.000 0.950 185 T CB 0.512 69.369 68.868 -0.019 0.000 1.223 185 T HN 0.636 nan 8.240 nan 0.000 0.585 186 N N -0.369 118.253 118.700 -0.130 0.000 2.235 186 N HA 0.117 4.857 4.740 -0.000 0.000 0.209 186 N C -0.230 175.416 175.510 0.227 0.000 1.122 186 N CA -0.324 52.650 53.050 -0.128 0.000 0.845 186 N CB -0.390 38.009 38.487 -0.146 0.000 1.004 186 N HN 0.673 nan 8.380 nan 0.000 0.499 187 I N 1.779 122.495 120.570 0.242 0.000 2.301 187 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 187 I C -2.267 174.020 176.117 0.282 0.000 1.046 187 I CA -2.164 59.269 61.300 0.223 0.000 1.282 187 I CB 1.043 39.114 38.000 0.118 0.000 1.409 187 I HN -0.274 nan 8.210 nan 0.000 0.484 188 P HA -0.044 nan 4.420 nan 0.000 0.268 188 P C 0.409 177.761 177.300 0.087 0.000 1.204 188 P CA -0.004 63.082 63.100 -0.023 0.000 0.768 188 P CB 0.428 32.083 31.700 -0.074 0.000 0.842 189 F N 2.941 122.863 119.950 -0.047 0.000 2.269 189 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 189 F C 1.592 177.443 175.800 0.085 0.000 1.082 189 F CA 1.711 59.740 58.000 0.048 0.000 1.360 189 F CB -0.162 38.849 39.000 0.018 0.000 1.041 189 F HN 0.295 nan 8.300 nan 0.000 0.512 190 D N 0.047 120.491 120.400 0.073 0.000 2.117 190 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 190 D C 2.300 178.561 176.300 -0.066 0.000 0.982 190 D CA 1.167 55.164 54.000 -0.005 0.000 0.828 190 D CB -0.525 40.279 40.800 0.006 0.000 0.967 190 D HN 0.318 nan 8.370 nan 0.000 0.464 191 L N 0.326 121.531 121.223 -0.030 0.000 2.046 191 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 191 L C 2.182 179.019 176.870 -0.056 0.000 1.077 191 L CA 1.328 56.151 54.840 -0.029 0.000 0.747 191 L CB -0.725 41.343 42.059 0.015 0.000 0.896 191 L HN -0.029 nan 8.230 nan 0.000 0.432 192 F N -0.134 119.679 119.950 -0.229 0.000 2.134 192 F HA -0.199 4.327 4.527 -0.000 0.000 0.299 192 F C 1.842 177.431 175.800 -0.352 0.000 1.097 192 F CA 1.477 59.296 58.000 -0.301 0.000 1.264 192 F CB -0.178 38.557 39.000 -0.442 0.000 1.001 192 F HN -0.010 nan 8.300 nan 0.000 0.479 193 L N 0.668 121.564 121.223 -0.546 0.000 2.721 193 L HA -0.141 4.199 4.340 -0.000 0.000 0.241 193 L C 1.692 178.329 176.870 -0.387 0.000 1.168 193 L CA 0.808 55.310 54.840 -0.563 0.000 0.866 193 L CB -0.682 41.156 42.059 -0.367 0.000 0.996 193 L HN 0.245 nan 8.230 nan 0.000 0.451 194 K N -0.124 120.078 120.400 -0.330 0.000 2.323 194 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 194 K C 1.544 178.001 176.600 -0.240 0.000 1.043 194 K CA 0.256 56.411 56.287 -0.220 0.000 0.997 194 K CB 0.270 32.684 32.500 -0.143 0.000 0.807 194 K HN 0.310 nan 8.250 nan 0.000 0.497 195 L N 2.032 123.047 121.223 -0.347 0.000 2.711 195 L HA -0.025 4.315 4.340 -0.000 0.000 0.242 195 L C 0.143 176.840 176.870 -0.288 0.000 1.153 195 L CA 0.208 54.868 54.840 -0.301 0.000 0.898 195 L CB -0.826 41.014 42.059 -0.365 0.000 1.044 195 L HN 0.212 nan 8.230 nan 0.000 0.437 196 S N -1.421 114.108 115.700 -0.284 0.000 3.706 196 S HA -0.137 4.333 4.470 -0.000 0.000 0.363 196 S C 0.036 174.490 174.600 -0.244 0.000 0.999 196 S CA 0.447 58.513 58.200 -0.224 0.000 1.143 196 S CB -2.901 60.211 63.200 -0.146 0.000 0.902 196 S HN 0.324 nan 8.310 nan 0.000 0.476 197 V N -2.902 116.792 119.914 -0.367 0.000 3.093 197 V HA 1.002 5.122 4.120 -0.000 0.000 0.320 197 V C 0.035 175.956 176.094 -0.288 0.000 1.093 197 V CA -0.255 61.852 62.300 -0.322 0.000 1.016 197 V CB 1.865 33.416 31.823 -0.454 0.000 1.096 197 V HN 0.613 nan 8.190 nan 0.000 0.452 198 D N -0.863 119.425 120.400 -0.187 0.000 2.583 198 D HA 0.499 5.139 4.640 -0.000 0.000 0.248 198 D C -0.966 175.281 176.300 -0.089 0.000 1.209 198 D CA -0.637 53.246 54.000 -0.194 0.000 0.848 198 D CB 1.639 42.389 40.800 -0.084 0.000 1.431 198 D HN 0.426 nan 8.370 nan 0.000 0.436 199 F N 1.809 121.832 119.950 0.121 0.000 2.602 199 F HA 0.138 4.665 4.527 -0.000 0.000 0.367 199 F C 1.504 177.352 175.800 0.080 0.000 1.126 199 F CA 0.789 58.862 58.000 0.122 0.000 1.321 199 F CB 0.196 39.254 39.000 0.097 0.000 1.094 199 F HN 0.386 nan 8.300 nan 0.000 0.594 200 D N -1.040 119.523 120.400 0.271 0.000 2.505 200 D HA -0.198 4.441 4.640 -0.000 0.000 0.175 200 D C -0.146 176.225 176.300 0.119 0.000 0.932 200 D CA 0.811 54.907 54.000 0.160 0.000 1.006 200 D CB -0.899 39.977 40.800 0.127 0.000 1.060 200 D HN 0.467 nan 8.370 nan 0.000 0.471 201 D N 0.275 120.745 120.400 0.118 0.000 2.354 201 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 201 D C 0.317 176.681 176.300 0.108 0.000 1.138 201 D CA -0.018 54.032 54.000 0.083 0.000 0.958 201 D CB 1.699 42.527 40.800 0.046 0.000 1.144 201 D HN -0.180 nan 8.370 nan 0.000 0.458 202 V N 1.442 121.410 119.914 0.089 0.000 2.495 202 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 202 V C 0.386 176.544 176.094 0.106 0.000 1.031 202 V CA -0.606 61.755 62.300 0.101 0.000 0.871 202 V CB 1.720 33.592 31.823 0.081 0.000 0.988 202 V HN 0.419 nan 8.190 nan 0.000 0.432 203 V N 3.067 123.062 119.914 0.135 0.000 3.164 203 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 203 V C -0.569 175.601 176.094 0.126 0.000 1.188 203 V CA -1.254 61.132 62.300 0.143 0.000 1.058 203 V CB 2.240 34.204 31.823 0.235 0.000 1.110 203 V HN 0.769 nan 8.190 nan 0.000 0.453 204 R N -0.019 120.554 120.500 0.121 0.000 2.514 204 R HA 0.809 5.149 4.340 -0.000 0.000 0.301 204 R C -1.552 174.823 176.300 0.125 0.000 0.962 204 R CA -0.654 55.517 56.100 0.118 0.000 0.882 204 R CB 2.178 32.532 30.300 0.089 0.000 1.143 204 R HN 0.647 nan 8.270 nan 0.000 0.452 205 V N 3.578 123.586 119.914 0.156 0.000 2.409 205 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 205 V C -0.186 176.030 176.094 0.204 0.000 1.020 205 V CA -0.729 61.659 62.300 0.148 0.000 0.848 205 V CB 1.486 33.377 31.823 0.114 0.000 0.990 205 V HN 0.646 nan 8.190 nan 0.000 0.430 206 R N 4.681 125.265 120.500 0.140 0.000 2.343 206 R HA 0.759 5.099 4.340 -0.000 0.000 0.320 206 R C -1.365 175.007 176.300 0.120 0.000 0.956 206 R CA -0.412 55.766 56.100 0.130 0.000 0.836 206 R CB 1.792 32.139 30.300 0.078 0.000 1.151 206 R HN 0.617 nan 8.270 nan 0.000 0.450 207 V N 2.263 122.269 119.914 0.154 0.000 2.525 207 V HA 0.768 4.888 4.120 -0.000 0.000 0.299 207 V C 0.602 176.756 176.094 0.100 0.000 1.034 207 V CA 0.195 62.567 62.300 0.121 0.000 0.863 207 V CB 0.861 32.769 31.823 0.143 0.000 0.999 207 V HN 1.066 nan 8.190 nan 0.000 0.423 208 G N 5.380 114.217 108.800 0.063 0.000 2.591 208 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.298 208 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.298 208 G C 0.624 175.545 174.900 0.034 0.000 1.195 208 G CA 0.839 45.966 45.100 0.045 0.000 0.989 208 G HN 0.951 nan 8.290 nan 0.000 0.551 209 R N 0.844 121.358 120.500 0.023 0.000 2.334 209 R HA 0.205 4.545 4.340 -0.000 0.000 0.216 209 R C 0.583 176.873 176.300 -0.018 0.000 0.905 209 R CA 0.236 56.338 56.100 0.003 0.000 1.064 209 R CB 0.241 30.539 30.300 -0.004 0.000 1.046 209 R HN 0.396 nan 8.270 nan 0.000 0.508 210 K N 1.135 121.532 120.400 -0.004 0.000 2.098 210 K HA 0.189 4.509 4.320 -0.000 0.000 0.261 210 K C -0.369 176.191 176.600 -0.067 0.000 0.987 210 K CA -0.280 55.957 56.287 -0.083 0.000 0.916 210 K CB 1.401 33.883 32.500 -0.030 0.000 1.039 210 K HN -0.087 nan 8.250 nan 0.000 0.455 211 E N 2.247 122.302 120.200 -0.241 0.000 2.292 211 E HA 0.400 4.750 4.350 -0.000 0.000 0.272 211 E C -1.589 174.843 176.600 -0.279 0.000 0.881 211 E CA -0.583 55.756 56.400 -0.103 0.000 0.754 211 E CB 0.920 30.588 29.700 -0.054 0.000 1.201 211 E HN 0.359 nan 8.360 nan 0.000 0.425 212 F N 1.646 121.611 119.950 0.025 0.000 2.603 212 F HA 0.511 5.038 4.527 -0.000 0.000 0.317 212 F C 0.157 175.978 175.800 0.034 0.000 1.066 212 F CA -1.045 56.972 58.000 0.028 0.000 0.941 212 F CB 1.974 40.991 39.000 0.029 0.000 1.291 212 F HN 0.143 nan 8.300 nan 0.000 0.472 213 K N 1.365 121.908 120.400 0.238 0.000 2.123 213 K HA 0.890 5.210 4.320 -0.000 0.000 0.259 213 K C -1.097 175.596 176.600 0.154 0.000 0.960 213 K CA -0.910 55.471 56.287 0.156 0.000 0.872 213 K CB 2.032 34.597 32.500 0.108 0.000 1.079 213 K HN 0.722 nan 8.250 nan 0.000 0.440 214 A N 1.073 123.968 122.820 0.125 0.000 2.517 214 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 214 A C -1.299 176.354 177.584 0.114 0.000 1.050 214 A CA -0.750 51.351 52.037 0.106 0.000 0.694 214 A CB 1.500 20.551 19.000 0.084 0.000 1.277 214 A HN 0.707 nan 8.150 nan 0.000 0.400 215 A N 0.995 123.881 122.820 0.110 0.000 2.371 215 A HA 0.588 4.908 4.320 -0.000 0.000 0.257 215 A C 0.012 177.697 177.584 0.168 0.000 1.089 215 A CA -0.246 51.867 52.037 0.128 0.000 0.794 215 A CB 0.216 19.280 19.000 0.107 0.000 1.029 215 A HN 1.426 nan 8.150 nan 0.000 0.488 216 V N 1.898 121.944 119.914 0.220 0.000 2.408 216 V HA 0.546 4.666 4.120 -0.000 0.000 0.267 216 V C 0.670 176.996 176.094 0.388 0.000 1.047 216 V CA 0.529 63.022 62.300 0.323 0.000 0.937 216 V CB 0.095 32.124 31.823 0.343 0.000 0.999 216 V HN 1.169 nan 8.190 nan 0.000 0.472 217 A N 4.883 127.925 122.820 0.371 0.000 2.532 217 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 217 A C 0.442 178.072 177.584 0.076 0.000 1.143 217 A CA -0.697 51.474 52.037 0.224 0.000 0.728 217 A CB 1.711 20.740 19.000 0.048 0.000 1.317 217 A HN 0.681 nan 8.150 nan 0.000 0.414 218 K N -0.259 119.982 120.400 -0.266 0.000 2.190 218 K HA 0.408 4.728 4.320 -0.000 0.000 0.202 218 K C 0.675 177.011 176.600 -0.440 0.000 1.045 218 K CA 1.177 57.192 56.287 -0.453 0.000 0.976 218 K CB 0.251 32.373 32.500 -0.629 0.000 0.849 218 K HN 0.729 nan 8.250 nan 0.000 0.468 219 A N 0.285 122.860 122.820 -0.409 0.000 2.356 219 A HA 0.470 4.790 4.320 -0.000 0.000 0.323 219 A C 0.185 177.502 177.584 -0.444 0.000 1.119 219 A CA -0.646 51.093 52.037 -0.497 0.000 0.790 219 A CB 0.338 19.163 19.000 -0.291 0.000 1.273 219 A HN 0.090 nan 8.150 nan 0.000 0.452 220 F N 1.546 121.333 119.950 -0.272 0.000 2.126 220 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 220 F C 2.505 178.219 175.800 -0.144 0.000 1.096 220 F CA 2.097 59.960 58.000 -0.228 0.000 1.255 220 F CB -0.781 38.082 39.000 -0.228 0.000 0.997 220 F HN 0.648 nan 8.300 nan 0.000 0.479 221 G N -0.732 108.101 108.800 0.055 0.000 2.586 221 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 221 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 221 G C 1.066 175.955 174.900 -0.018 0.000 1.128 221 G CA 0.680 45.787 45.100 0.013 0.000 0.774 221 G HN 0.232 nan 8.290 nan 0.000 0.543 222 D N -0.273 120.099 120.400 -0.046 0.000 2.371 222 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 222 D C 1.397 177.693 176.300 -0.006 0.000 0.986 222 D CA 0.667 54.642 54.000 -0.041 0.000 0.899 222 D CB 0.408 41.166 40.800 -0.071 0.000 0.902 222 D HN 0.362 nan 8.370 nan 0.000 0.530 223 V N -2.673 117.245 119.914 0.007 0.000 3.126 223 V HA 0.450 4.570 4.120 -0.000 0.000 0.314 223 V C -0.281 175.825 176.094 0.020 0.000 1.138 223 V CA -1.172 61.141 62.300 0.022 0.000 1.034 223 V CB 2.257 34.101 31.823 0.035 0.000 1.075 223 V HN -0.311 nan 8.190 nan 0.000 0.442 224 D N 2.022 122.435 120.400 0.022 0.000 2.378 224 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 224 D C 0.662 176.971 176.300 0.016 0.000 1.180 224 D CA 0.609 54.619 54.000 0.017 0.000 0.895 224 D CB 1.006 41.817 40.800 0.019 0.000 1.192 224 D HN 1.051 nan 8.370 nan 0.000 0.438 225 T N -2.042 112.518 114.554 0.009 0.000 2.928 225 T HA 0.364 4.714 4.350 -0.000 0.000 0.305 225 T C 1.313 176.018 174.700 0.007 0.000 1.035 225 T CA 0.015 62.117 62.100 0.003 0.000 1.145 225 T CB 0.937 69.804 68.868 -0.003 0.000 0.963 225 T HN 0.664 nan 8.240 nan 0.000 0.545 226 G N 1.726 110.528 108.800 0.002 0.000 2.225 226 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 226 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 226 G C 0.014 174.924 174.900 0.018 0.000 0.988 226 G CA 0.029 45.134 45.100 0.008 0.000 0.625 226 G HN 0.840 nan 8.290 nan 0.000 0.527 227 E N 0.114 120.328 120.200 0.024 0.000 2.349 227 E HA 0.580 4.930 4.350 -0.000 0.000 0.265 227 E C 0.788 177.408 176.600 0.033 0.000 1.064 227 E CA -0.458 55.963 56.400 0.035 0.000 0.886 227 E CB 1.151 30.875 29.700 0.040 0.000 1.036 227 E HN 0.395 nan 8.360 nan 0.000 0.413 228 L N 2.111 123.355 121.223 0.036 0.000 2.399 228 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 228 L C 0.076 176.979 176.870 0.054 0.000 1.114 228 L CA -0.436 54.418 54.840 0.024 0.000 0.804 228 L CB 0.377 42.429 42.059 -0.011 0.000 1.146 228 L HN 0.350 nan 8.230 nan 0.000 0.451 229 L N 0.158 121.422 121.223 0.070 0.000 2.540 229 L HA 0.776 5.115 4.340 -0.000 0.000 0.256 229 L C -1.323 175.626 176.870 0.133 0.000 1.001 229 L CA -0.903 53.996 54.840 0.099 0.000 0.843 229 L CB 2.005 44.114 42.059 0.082 0.000 1.436 229 L HN 0.148 nan 8.230 nan 0.000 0.410 230 V N 1.454 121.457 119.914 0.148 0.000 2.495 230 V HA 0.753 4.873 4.120 -0.000 0.000 0.298 230 V C -0.717 175.536 176.094 0.264 0.000 1.031 230 V CA -0.031 62.343 62.300 0.124 0.000 0.871 230 V CB 1.467 33.269 31.823 -0.036 0.000 0.988 230 V HN 1.146 nan 8.190 nan 0.000 0.432 231 H N 3.973 123.067 119.070 0.041 0.000 2.981 231 H HA 0.662 5.218 4.556 -0.000 0.000 0.327 231 H C -3.208 171.890 175.328 -0.383 0.000 1.342 231 H CA -2.113 53.867 56.048 -0.114 0.000 1.123 231 H CB 2.179 31.832 29.762 -0.183 0.000 1.851 231 H HN 0.375 nan 8.280 nan 0.000 0.531 232 P HA 0.125 nan 4.420 nan 0.000 0.287 232 P C -0.829 176.148 177.300 -0.539 0.000 1.281 232 P CA -0.109 62.452 63.100 -0.899 0.000 0.781 232 P CB 1.440 32.496 31.700 -1.074 0.000 0.903 233 D N 1.663 121.833 120.400 -0.384 0.000 2.414 233 D HA -0.029 4.611 4.640 -0.000 0.000 0.251 233 D C 1.331 177.605 176.300 -0.044 0.000 1.252 233 D CA -0.456 53.441 54.000 -0.172 0.000 0.999 233 D CB -0.279 40.492 40.800 -0.048 0.000 1.093 233 D HN 0.258 nan 8.370 nan 0.000 0.515 234 S N -1.506 114.211 115.700 0.028 0.000 2.465 234 S HA -0.113 4.357 4.470 -0.000 0.000 0.241 234 S C 1.596 176.217 174.600 0.035 0.000 1.000 234 S CA 0.645 58.862 58.200 0.028 0.000 0.964 234 S CB -0.646 62.584 63.200 0.051 0.000 0.763 234 S HN 0.682 nan 8.310 nan 0.000 0.512 235 A N 0.138 123.005 122.820 0.079 0.000 2.387 235 A HA 0.655 4.975 4.320 -0.000 0.000 0.234 235 A C 1.563 179.151 177.584 0.006 0.000 1.253 235 A CA 0.279 52.377 52.037 0.101 0.000 0.894 235 A CB -0.630 18.517 19.000 0.245 0.000 0.963 235 A HN 1.448 nan 8.150 nan 0.000 0.508 236 G N -1.619 107.155 108.800 -0.043 0.000 2.157 236 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 236 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 236 G C -0.110 174.661 174.900 -0.215 0.000 0.982 236 G CA 0.101 45.115 45.100 -0.143 0.000 0.650 236 G HN 0.309 nan 8.290 nan 0.000 0.527 237 F N 0.184 120.151 119.950 0.028 0.000 2.399 237 F HA 0.624 5.150 4.527 -0.000 0.000 0.334 237 F C 0.899 176.697 175.800 -0.003 0.000 1.097 237 F CA -0.983 57.041 58.000 0.039 0.000 1.076 237 F CB 1.405 40.412 39.000 0.012 0.000 1.162 237 F HN 0.118 nan 8.300 nan 0.000 0.495 238 L N 3.416 124.796 121.223 0.262 0.000 2.513 238 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 238 L C -0.181 176.687 176.870 -0.003 0.000 1.187 238 L CA 0.302 55.237 54.840 0.158 0.000 0.895 238 L CB 0.265 42.361 42.059 0.061 0.000 1.147 238 L HN 0.727 nan 8.230 nan 0.000 0.483 239 E N 4.466 124.570 120.200 -0.160 0.000 2.288 239 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 239 E C -1.501 175.074 176.600 -0.041 0.000 0.885 239 E CA -0.941 55.375 56.400 -0.140 0.000 0.767 239 E CB 1.809 31.371 29.700 -0.231 0.000 1.220 239 E HN 0.559 nan 8.360 nan 0.000 0.427 240 I N 2.720 123.308 120.570 0.030 0.000 2.377 240 I HA 0.599 4.769 4.170 -0.000 0.000 0.293 240 I C -0.191 175.997 176.117 0.118 0.000 0.987 240 I CA -0.209 61.128 61.300 0.063 0.000 1.185 240 I CB 1.651 39.639 38.000 -0.020 0.000 1.341 240 I HN 0.575 nan 8.210 nan 0.000 0.455 241 A N 4.937 127.858 122.820 0.167 0.000 2.532 241 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 241 A C -1.456 176.173 177.584 0.075 0.000 1.143 241 A CA -0.669 51.459 52.037 0.151 0.000 0.728 241 A CB 1.712 20.906 19.000 0.324 0.000 1.317 241 A HN 0.340 nan 8.150 nan 0.000 0.414 242 V N 2.037 121.962 119.914 0.019 0.000 2.409 242 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 242 V C -0.009 176.066 176.094 -0.033 0.000 1.020 242 V CA -0.795 61.501 62.300 -0.006 0.000 0.848 242 V CB 1.420 33.226 31.823 -0.028 0.000 0.990 242 V HN 0.886 nan 8.190 nan 0.000 0.430 243 N N 5.140 123.842 118.700 0.003 0.000 2.429 243 N HA 0.123 4.862 4.740 -0.000 0.000 0.271 243 N C 0.487 175.955 175.510 -0.071 0.000 1.272 243 N CA 0.393 53.433 53.050 -0.018 0.000 0.921 243 N CB -0.277 38.233 38.487 0.037 0.000 1.128 243 N HN 0.704 nan 8.380 nan 0.000 0.481 244 L N 0.639 121.769 121.223 -0.155 0.000 3.865 244 L HA -0.249 4.091 4.340 -0.000 0.000 0.408 244 L C 0.674 177.500 176.870 -0.074 0.000 1.209 244 L CA 0.803 55.573 54.840 -0.118 0.000 0.940 244 L CB -1.952 40.066 42.059 -0.068 0.000 1.971 244 L HN 0.745 nan 8.230 nan 0.000 0.899 245 G N -1.723 107.028 108.800 -0.080 0.000 2.788 245 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 245 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 245 G C -1.884 172.996 174.900 -0.034 0.000 1.392 245 G CA -0.206 44.869 45.100 -0.041 0.000 0.810 245 G HN -0.020 nan 8.290 nan 0.000 0.508 246 D N 0.148 120.537 120.400 -0.018 0.000 2.441 246 D HA 0.501 5.141 4.640 -0.000 0.000 0.231 246 D C 1.182 177.467 176.300 -0.024 0.000 1.073 246 D CA -0.010 53.984 54.000 -0.010 0.000 0.850 246 D CB 1.562 42.359 40.800 -0.006 0.000 1.062 246 D HN 0.388 nan 8.370 nan 0.000 0.524 247 A N 2.900 125.704 122.820 -0.026 0.000 1.930 247 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 247 A C 2.121 179.664 177.584 -0.068 0.000 1.175 247 A CA 1.825 53.827 52.037 -0.059 0.000 0.627 247 A CB -0.392 18.583 19.000 -0.041 0.000 0.815 247 A HN 0.610 nan 8.150 nan 0.000 0.443 248 S N -0.336 115.342 115.700 -0.035 0.000 2.399 248 S HA -0.268 4.201 4.470 -0.000 0.000 0.231 248 S C 1.927 176.511 174.600 -0.026 0.000 1.022 248 S CA 1.545 59.726 58.200 -0.031 0.000 0.983 248 S CB -0.490 62.698 63.200 -0.019 0.000 0.803 248 S HN 0.703 nan 8.310 nan 0.000 0.480 249 Q N 0.513 120.300 119.800 -0.021 0.000 2.062 249 Q HA 0.049 4.389 4.340 -0.000 0.000 0.196 249 Q C 2.469 178.468 176.000 -0.001 0.000 0.967 249 Q CA 1.418 57.217 55.803 -0.007 0.000 0.832 249 Q CB -0.386 28.350 28.738 -0.004 0.000 0.899 249 Q HN 0.492 nan 8.270 nan 0.000 0.442 250 V N 1.265 121.163 119.914 -0.026 0.000 2.343 250 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 250 V C 2.092 178.159 176.094 -0.046 0.000 1.051 250 V CA 1.583 63.868 62.300 -0.025 0.000 1.036 250 V CB -0.446 31.329 31.823 -0.080 0.000 0.654 250 V HN 0.343 nan 8.190 nan 0.000 0.451 251 L N -0.298 120.828 121.223 -0.162 0.000 2.341 251 L HA 0.108 4.448 4.340 -0.000 0.000 0.214 251 L C 1.420 178.318 176.870 0.046 0.000 1.115 251 L CA 0.819 55.562 54.840 -0.163 0.000 0.820 251 L CB -0.188 41.730 42.059 -0.235 0.000 0.944 251 L HN 0.500 nan 8.230 nan 0.000 0.452 252 S N -0.134 115.581 115.700 0.025 0.000 3.697 252 S HA -0.150 4.320 4.470 -0.000 0.000 0.388 252 S C -0.418 174.200 174.600 0.030 0.000 0.941 252 S CA 0.332 58.555 58.200 0.039 0.000 1.247 252 S CB -1.009 62.232 63.200 0.069 0.000 0.904 252 S HN 0.185 nan 8.310 nan 0.000 0.518 253 V N 3.067 122.986 119.914 0.007 0.000 3.040 253 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 253 V C -0.411 175.679 176.094 -0.006 0.000 1.115 253 V CA -0.139 62.163 62.300 0.004 0.000 0.998 253 V CB 2.142 33.962 31.823 -0.005 0.000 1.042 253 V HN 0.731 nan 8.190 nan 0.000 0.433 254 K N 2.521 122.918 120.400 -0.007 0.000 2.433 254 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 254 K C -0.859 175.731 176.600 -0.018 0.000 1.015 254 K CA -0.929 55.350 56.287 -0.012 0.000 0.860 254 K CB 1.995 34.490 32.500 -0.008 0.000 1.359 254 K HN 0.603 nan 8.250 nan 0.000 0.452 255 E N -0.040 120.146 120.200 -0.023 0.000 2.452 255 E HA 0.103 4.453 4.350 -0.000 0.000 0.261 255 E C 0.561 177.149 176.600 -0.021 0.000 0.987 255 E CA 1.149 57.530 56.400 -0.031 0.000 0.926 255 E CB 0.275 29.958 29.700 -0.029 0.000 0.934 255 E HN 0.920 nan 8.360 nan 0.000 0.452 256 G N 3.106 111.890 108.800 -0.027 0.000 2.258 256 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 256 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 256 G C -0.076 174.818 174.900 -0.010 0.000 1.006 256 G CA -0.055 45.038 45.100 -0.013 0.000 0.620 256 G HN 0.577 nan 8.290 nan 0.000 0.511 257 D N 1.392 121.785 120.400 -0.010 0.000 2.414 257 D HA 0.401 5.040 4.640 -0.000 0.000 0.242 257 D C 0.663 176.962 176.300 -0.003 0.000 1.129 257 D CA 0.150 54.148 54.000 -0.002 0.000 0.885 257 D CB 0.940 41.741 40.800 0.002 0.000 1.198 257 D HN 0.567 nan 8.370 nan 0.000 0.437 258 E N 1.549 121.752 120.200 0.006 0.000 2.360 258 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 258 E C -0.547 176.062 176.600 0.014 0.000 1.022 258 E CA -0.220 56.184 56.400 0.008 0.000 0.887 258 E CB 0.597 30.305 29.700 0.013 0.000 0.990 258 E HN 0.356 nan 8.360 nan 0.000 0.426 259 I N 3.390 123.967 120.570 0.013 0.000 2.608 259 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 259 I C -0.630 175.503 176.117 0.027 0.000 1.049 259 I CA -0.694 60.617 61.300 0.019 0.000 1.063 259 I CB 2.139 40.142 38.000 0.004 0.000 1.248 259 I HN 0.600 nan 8.210 nan 0.000 0.424 260 E N 6.347 126.572 120.200 0.040 0.000 2.224 260 E HA 0.448 4.798 4.350 -0.000 0.000 0.265 260 E C -1.510 175.127 176.600 0.061 0.000 0.878 260 E CA -0.677 55.752 56.400 0.048 0.000 0.759 260 E CB 1.673 31.401 29.700 0.047 0.000 1.164 260 E HN 0.329 nan 8.360 nan 0.000 0.414 261 I N 4.562 125.175 120.570 0.072 0.000 2.330 261 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 261 I C -0.392 175.802 176.117 0.129 0.000 1.001 261 I CA -0.767 60.595 61.300 0.104 0.000 1.193 261 I CB 0.437 38.505 38.000 0.115 0.000 1.345 261 I HN 0.549 nan 8.210 nan 0.000 0.461 262 C N 5.944 125.313 119.300 0.115 0.000 2.417 262 C HA 0.515 4.974 4.460 -0.000 0.000 0.324 262 C C 1.159 176.202 174.990 0.088 0.000 1.240 262 C CA -0.969 58.101 59.018 0.086 0.000 1.632 262 C CB 1.866 29.642 27.740 0.061 0.000 2.241 262 C HN 0.716 nan 8.230 nan 0.000 0.499 263 R N 0.000 120.529 120.500 0.048 0.000 2.786 263 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 263 R CA 0.000 56.112 56.100 0.021 0.000 0.921 263 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 263 R HN 0.000 nan 8.270 nan 0.000 0.535