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 3c3d_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIFSGGTGTP KLLDGLKEIL PEEELTVVVN TAEDLWVSGN LISPDLDTVL DATA SEQUENCE YLFSDQIDRK RWWGIENDTF GTYERXKELG IEEGLKLGDR DRATHIIRSN DATA SEQUENCE IIRDGASLTD STVKLSSLFG IKANILPXSD DPVSTYIETA EGIXHFQDFW DATA SEQUENCE IGKRGEPDVR GVDIRGVSEA SISPKVLEAF EKEENILIGP SNPITSIGPI DATA SEQUENCE ISLPGXRELL KKKKVVAVSP IIGNAPVSGP AGKLXPACGI EVSSXGVAEY DATA SEQUENCE YQDFLDVFVF DERDRADEFA FERLGCHASR ADTLXTSTEK SKELAEIVVQ DATA SEQUENCE AFLEH 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 0.000 176.064 176.117 -0.088 0.000 1.063 2 I CA 0.000 61.211 61.300 -0.149 0.000 1.566 2 I CB 0.000 37.860 38.000 -0.233 0.000 1.214 3 I N 5.638 126.235 120.570 0.045 0.000 2.436 3 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 3 I C -0.696 175.602 176.117 0.301 0.000 1.010 3 I CA -0.263 61.098 61.300 0.102 0.000 1.098 3 I CB 1.240 39.303 38.000 0.105 0.000 1.266 3 I HN 0.151 nan 8.210 nan 0.000 0.434 4 F N 4.190 124.158 119.950 0.030 0.000 2.445 4 F HA 0.471 4.998 4.527 -0.001 0.000 0.359 4 F C 0.839 176.662 175.800 0.039 0.000 1.101 4 F CA -0.549 57.469 58.000 0.031 0.000 1.177 4 F CB 1.169 40.178 39.000 0.015 0.000 1.110 4 F HN 0.356 nan 8.300 nan 0.000 0.522 5 S N 1.826 117.640 115.700 0.191 0.000 2.536 5 S HA 0.935 5.405 4.470 -0.001 0.000 0.298 5 S C -0.283 174.361 174.600 0.073 0.000 1.083 5 S CA -0.186 58.091 58.200 0.129 0.000 0.995 5 S CB 1.681 64.959 63.200 0.131 0.000 1.058 5 S HN 1.003 nan 8.310 nan 0.000 0.488 6 G N 0.936 109.774 108.800 0.064 0.000 2.523 6 G HA2 0.602 4.561 3.960 -0.001 0.000 0.291 6 G HA3 0.602 4.561 3.960 -0.001 0.000 0.291 6 G C 0.125 175.038 174.900 0.022 0.000 1.450 6 G CA 0.277 45.390 45.100 0.022 0.000 0.790 6 G HN 1.690 nan 8.290 nan 0.000 0.496 7 G N -0.722 108.074 108.800 -0.006 0.000 2.601 7 G HA2 0.132 4.092 3.960 -0.001 0.000 0.261 7 G HA3 0.132 4.092 3.960 -0.001 0.000 0.261 7 G C 1.183 176.124 174.900 0.067 0.000 1.289 7 G CA 1.412 46.515 45.100 0.005 0.000 0.920 7 G HN 2.266 nan 8.290 nan 0.000 0.571 8 T N -2.854 111.733 114.554 0.055 0.000 2.971 8 T HA 0.437 4.786 4.350 -0.001 0.000 0.252 8 T C 2.331 176.968 174.700 -0.106 0.000 1.022 8 T CA 1.197 63.325 62.100 0.047 0.000 0.980 8 T CB 0.403 69.336 68.868 0.108 0.000 1.044 8 T HN 1.727 nan 8.240 nan 0.000 0.501 9 G N 2.091 110.849 108.800 -0.070 0.000 2.433 9 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 9 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 9 G C 1.600 176.440 174.900 -0.100 0.000 1.186 9 G CA 1.484 46.523 45.100 -0.101 0.000 0.779 9 G HN 0.498 nan 8.290 nan 0.000 0.543 10 T N 2.260 116.800 114.554 -0.024 0.000 2.746 10 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 10 T C 0.138 174.841 174.700 0.005 0.000 1.039 10 T CA 1.541 63.649 62.100 0.014 0.000 1.142 10 T CB -0.883 68.028 68.868 0.072 0.000 0.866 10 T HN 0.313 nan 8.240 nan 0.000 0.444 11 P HA -0.031 nan 4.420 nan 0.000 0.220 11 P C 1.159 178.385 177.300 -0.122 0.000 1.148 11 P CA 1.157 64.299 63.100 0.070 0.000 0.803 11 P CB -0.009 31.824 31.700 0.223 0.000 0.782 12 K N -0.753 119.375 120.400 -0.453 0.000 2.148 12 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 12 K C 2.073 178.524 176.600 -0.247 0.000 1.050 12 K CA 0.704 56.584 56.287 -0.677 0.000 0.942 12 K CB -0.568 31.463 32.500 -0.782 0.000 0.724 12 K HN 0.050 nan 8.250 nan 0.000 0.446 13 L N 1.169 122.306 121.223 -0.143 0.000 2.109 13 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 13 L C 1.708 178.574 176.870 -0.007 0.000 1.086 13 L CA 1.381 56.187 54.840 -0.057 0.000 0.760 13 L CB -0.205 41.838 42.059 -0.027 0.000 0.910 13 L HN 0.104 nan 8.230 nan 0.000 0.437 14 L N -0.503 120.733 121.223 0.021 0.000 2.191 14 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 14 L C 2.149 179.007 176.870 -0.020 0.000 1.103 14 L CA 1.325 56.204 54.840 0.064 0.000 0.769 14 L CB -0.618 41.535 42.059 0.157 0.000 0.908 14 L HN 0.335 nan 8.230 nan 0.000 0.438 15 D N -0.007 120.389 120.400 -0.008 0.000 2.178 15 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 15 D C 2.052 178.350 176.300 -0.003 0.000 0.980 15 D CA 1.408 55.416 54.000 0.012 0.000 0.842 15 D CB 0.081 40.999 40.800 0.198 0.000 0.948 15 D HN 0.225 nan 8.370 nan 0.000 0.472 16 G N -0.219 108.582 108.800 0.002 0.000 2.459 16 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.213 16 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.213 16 G C 1.705 176.613 174.900 0.012 0.000 1.155 16 G CA -0.025 45.078 45.100 0.005 0.000 0.811 16 G HN 0.317 nan 8.290 nan 0.000 0.534 17 L N 0.985 122.223 121.223 0.024 0.000 2.131 17 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 17 L C 2.949 179.854 176.870 0.058 0.000 1.092 17 L CA 1.664 56.532 54.840 0.047 0.000 0.759 17 L CB -0.112 41.991 42.059 0.073 0.000 0.903 17 L HN 0.380 nan 8.230 nan 0.000 0.435 18 K N -1.241 119.188 120.400 0.048 0.000 2.504 18 K HA -0.097 4.223 4.320 -0.001 0.000 0.195 18 K C 1.061 177.684 176.600 0.038 0.000 1.036 18 K CA 0.743 57.073 56.287 0.071 0.000 0.984 18 K CB 0.087 32.571 32.500 -0.027 0.000 0.788 18 K HN 0.239 nan 8.250 nan 0.000 0.488 19 E N 1.094 121.306 120.200 0.019 0.000 2.472 19 E HA 0.064 4.414 4.350 -0.001 0.000 0.196 19 E C 1.569 178.180 176.600 0.019 0.000 1.033 19 E CA 0.421 56.830 56.400 0.015 0.000 0.886 19 E CB 0.451 30.155 29.700 0.007 0.000 0.944 19 E HN 0.680 nan 8.360 nan 0.000 0.492 20 I N -3.431 117.154 120.570 0.024 0.000 4.225 20 I HA 0.327 4.496 4.170 -0.001 0.000 0.327 20 I C -0.039 176.091 176.117 0.021 0.000 1.422 20 I CA -0.074 61.238 61.300 0.020 0.000 1.150 20 I CB 0.571 38.582 38.000 0.018 0.000 1.192 20 I HN -0.220 nan 8.210 nan 0.000 0.440 21 L N 2.184 123.424 121.223 0.028 0.000 2.424 21 L HA 0.596 4.936 4.340 -0.001 0.000 0.258 21 L C -2.600 174.291 176.870 0.034 0.000 0.995 21 L CA -1.753 53.100 54.840 0.022 0.000 0.821 21 L CB 2.726 44.793 42.059 0.013 0.000 1.383 21 L HN -0.138 nan 8.230 nan 0.000 0.410 22 P HA 0.081 nan 4.420 nan 0.000 0.271 22 P C -0.025 177.302 177.300 0.044 0.000 1.226 22 P CA 0.017 63.134 63.100 0.029 0.000 0.765 22 P CB 0.920 32.627 31.700 0.012 0.000 0.835 23 E N 2.062 122.309 120.200 0.077 0.000 2.171 23 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 23 E C 1.090 177.708 176.600 0.030 0.000 0.997 23 E CA 1.527 57.995 56.400 0.113 0.000 0.810 23 E CB 0.037 29.844 29.700 0.179 0.000 0.738 23 E HN 0.593 nan 8.360 nan 0.000 0.467 24 E N 0.649 120.856 120.200 0.012 0.000 2.338 24 E HA -0.142 4.207 4.350 -0.001 0.000 0.197 24 E C 1.406 177.986 176.600 -0.034 0.000 1.007 24 E CA 0.695 57.085 56.400 -0.018 0.000 0.849 24 E CB 0.057 29.751 29.700 -0.010 0.000 0.774 24 E HN 0.152 nan 8.360 nan 0.000 0.506 25 E N 0.039 120.222 120.200 -0.028 0.000 2.479 25 E HA 0.094 4.444 4.350 -0.001 0.000 0.193 25 E C -0.014 176.549 176.600 -0.061 0.000 1.049 25 E CA 0.128 56.500 56.400 -0.047 0.000 0.870 25 E CB 0.226 29.898 29.700 -0.045 0.000 0.944 25 E HN 0.311 nan 8.360 nan 0.000 0.492 26 L N 1.240 122.432 121.223 -0.051 0.000 2.264 26 L HA 0.293 4.632 4.340 -0.001 0.000 0.289 26 L C 0.043 176.850 176.870 -0.106 0.000 1.044 26 L CA -0.177 54.630 54.840 -0.056 0.000 0.807 26 L CB 1.366 43.435 42.059 0.018 0.000 1.192 26 L HN -0.280 nan 8.230 nan 0.000 0.425 27 T N 2.928 117.431 114.554 -0.085 0.000 2.770 27 T HA 0.449 4.799 4.350 -0.001 0.000 0.283 27 T C -0.164 174.518 174.700 -0.030 0.000 0.988 27 T CA -0.376 61.679 62.100 -0.074 0.000 0.957 27 T CB 1.707 70.543 68.868 -0.054 0.000 0.930 27 T HN 0.172 nan 8.240 nan 0.000 0.443 28 V N 4.411 124.303 119.914 -0.036 0.000 2.370 28 V HA 0.387 4.506 4.120 -0.001 0.000 0.283 28 V C 0.063 176.186 176.094 0.049 0.000 1.023 28 V CA -0.830 61.490 62.300 0.033 0.000 0.857 28 V CB 1.584 33.421 31.823 0.024 0.000 0.985 28 V HN 0.659 nan 8.190 nan 0.000 0.443 29 V N 6.307 126.289 119.914 0.114 0.000 2.364 29 V HA 0.360 4.479 4.120 -0.001 0.000 0.272 29 V C 0.088 176.164 176.094 -0.030 0.000 1.036 29 V CA -0.316 62.003 62.300 0.032 0.000 0.880 29 V CB 1.555 33.399 31.823 0.034 0.000 0.991 29 V HN 0.654 nan 8.190 nan 0.000 0.460 30 V N 4.196 124.079 119.914 -0.052 0.000 2.532 30 V HA 0.377 4.497 4.120 -0.001 0.000 0.295 30 V C 0.294 176.335 176.094 -0.089 0.000 1.041 30 V CA -0.971 61.300 62.300 -0.048 0.000 0.926 30 V CB 1.865 33.676 31.823 -0.019 0.000 0.992 30 V HN 0.906 nan 8.190 nan 0.000 0.457 31 N N 2.213 120.866 118.700 -0.079 0.000 2.492 31 N HA 0.131 4.870 4.740 -0.001 0.000 0.260 31 N C 0.697 176.159 175.510 -0.079 0.000 1.215 31 N CA 0.743 53.737 53.050 -0.093 0.000 0.923 31 N CB 1.176 39.613 38.487 -0.085 0.000 1.092 31 N HN 0.900 nan 8.380 nan 0.000 0.448 32 T N -0.734 113.772 114.554 -0.079 0.000 3.111 32 T HA 0.341 4.691 4.350 -0.001 0.000 0.284 32 T C 1.108 175.780 174.700 -0.048 0.000 0.983 32 T CA 0.060 62.121 62.100 -0.064 0.000 0.900 32 T CB -0.122 68.710 68.868 -0.059 0.000 1.132 32 T HN 0.416 nan 8.240 nan 0.000 0.531 33 A N 1.733 124.517 122.820 -0.059 0.000 2.216 33 A HA 0.079 4.399 4.320 -0.001 0.000 0.214 33 A C 1.993 179.562 177.584 -0.025 0.000 1.160 33 A CA 0.604 52.616 52.037 -0.041 0.000 0.725 33 A CB -0.267 18.690 19.000 -0.070 0.000 0.784 33 A HN 0.502 nan 8.150 nan 0.000 0.472 34 E N 0.503 120.682 120.200 -0.035 0.000 2.476 34 E HA 0.036 4.386 4.350 -0.001 0.000 0.199 34 E C -0.790 175.851 176.600 0.069 0.000 1.021 34 E CA -0.194 56.231 56.400 0.041 0.000 0.907 34 E CB -0.051 29.629 29.700 -0.033 0.000 0.974 34 E HN 0.482 nan 8.360 nan 0.000 0.489 35 D N 1.414 121.809 120.400 -0.008 0.000 2.458 35 D HA 0.167 4.807 4.640 -0.001 0.000 0.243 35 D C 0.026 176.266 176.300 -0.099 0.000 1.146 35 D CA 0.685 54.635 54.000 -0.084 0.000 0.877 35 D CB 0.820 41.554 40.800 -0.110 0.000 1.176 35 D HN -0.023 nan 8.370 nan 0.000 0.461 36 L N 1.641 122.753 121.223 -0.185 0.000 2.445 36 L HA 0.367 4.706 4.340 -0.001 0.000 0.262 36 L C -0.973 175.776 176.870 -0.201 0.000 0.974 36 L CA -1.059 53.683 54.840 -0.163 0.000 0.822 36 L CB 1.830 43.763 42.059 -0.210 0.000 1.339 36 L HN 0.357 nan 8.230 nan 0.000 0.409 37 W N 3.029 124.277 121.300 -0.086 0.000 2.345 37 W HA 0.506 5.166 4.660 -0.001 0.000 0.308 37 W C -0.415 176.072 176.519 -0.054 0.000 1.273 37 W CA -0.158 57.151 57.345 -0.059 0.000 1.243 37 W CB 1.134 30.574 29.460 -0.032 0.000 1.260 37 W HN -0.013 nan 8.180 nan 0.000 0.509 38 V N 3.605 123.581 119.914 0.103 0.000 2.577 38 V HA 0.245 4.365 4.120 -0.001 0.000 0.303 38 V C 0.183 176.352 176.094 0.124 0.000 1.042 38 V CA -1.382 60.968 62.300 0.083 0.000 0.872 38 V CB 1.561 33.394 31.823 0.017 0.000 0.998 38 V HN 0.626 nan 8.190 nan 0.000 0.423 39 S N 3.587 119.364 115.700 0.127 0.000 3.614 39 S HA -0.191 4.278 4.470 -0.001 0.000 0.360 39 S C 1.390 176.082 174.600 0.153 0.000 1.023 39 S CA 1.480 59.757 58.200 0.129 0.000 1.114 39 S CB -1.292 61.988 63.200 0.132 0.000 0.907 39 S HN 2.328 nan 8.310 nan 0.000 0.470 40 G N -0.102 108.810 108.800 0.186 0.000 2.179 40 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 40 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 40 G C -0.283 174.833 174.900 0.360 0.000 0.977 40 G CA 0.253 45.487 45.100 0.223 0.000 0.641 40 G HN 0.672 nan 8.290 nan 0.000 0.533 41 N N -0.591 118.306 118.700 0.328 0.000 2.277 41 N HA 0.477 5.216 4.740 -0.001 0.000 0.286 41 N C -1.007 174.395 175.510 -0.180 0.000 1.140 41 N CA -0.732 52.446 53.050 0.213 0.000 0.799 41 N CB 2.031 40.619 38.487 0.168 0.000 1.596 41 N HN 0.202 nan 8.380 nan 0.000 0.473 42 L N 2.106 122.839 121.223 -0.815 0.000 2.410 42 L HA 0.385 4.725 4.340 -0.001 0.000 0.273 42 L C -0.503 175.962 176.870 -0.675 0.000 1.144 42 L CA 0.357 54.481 54.840 -1.193 0.000 0.863 42 L CB -0.138 40.950 42.059 -1.619 0.000 1.140 42 L HN 0.430 nan 8.230 nan 0.000 0.463 43 I N 4.587 124.790 120.570 -0.612 0.000 2.339 43 I HA 0.260 4.430 4.170 -0.001 0.000 0.290 43 I C -0.080 175.837 176.117 -0.334 0.000 0.994 43 I CA -0.267 60.686 61.300 -0.577 0.000 1.191 43 I CB 1.314 38.975 38.000 -0.565 0.000 1.343 43 I HN 0.557 nan 8.210 nan 0.000 0.458 44 S N 8.383 123.946 115.700 -0.229 0.000 2.426 44 S HA 0.247 4.716 4.470 -0.001 0.000 0.236 44 S C -1.471 173.086 174.600 -0.072 0.000 1.368 44 S CA -1.103 57.013 58.200 -0.140 0.000 1.154 44 S CB 0.885 64.008 63.200 -0.129 0.000 1.037 44 S HN 0.522 nan 8.310 nan 0.000 0.481 45 P HA -0.170 nan 4.420 nan 0.000 0.216 45 P C 0.560 177.886 177.300 0.045 0.000 1.153 45 P CA 1.379 64.494 63.100 0.025 0.000 0.858 45 P CB 0.242 31.956 31.700 0.024 0.000 0.789 46 D N -0.330 120.079 120.400 0.014 0.000 2.149 46 D HA -0.027 4.612 4.640 -0.001 0.000 0.201 46 D C 2.307 178.622 176.300 0.025 0.000 0.972 46 D CA 0.616 54.635 54.000 0.031 0.000 0.835 46 D CB -0.434 40.365 40.800 -0.000 0.000 0.966 46 D HN 0.199 nan 8.370 nan 0.000 0.476 47 L N 1.042 122.256 121.223 -0.016 0.000 2.027 47 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 47 L C 1.935 178.769 176.870 -0.060 0.000 1.074 47 L CA 1.172 55.993 54.840 -0.031 0.000 0.745 47 L CB -0.041 41.983 42.059 -0.059 0.000 0.898 47 L HN -0.136 nan 8.230 nan 0.000 0.433 48 D N -1.028 119.305 120.400 -0.112 0.000 2.117 48 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 48 D C 2.100 178.151 176.300 -0.416 0.000 0.982 48 D CA 1.541 55.338 54.000 -0.339 0.000 0.828 48 D CB -0.224 40.418 40.800 -0.262 0.000 0.967 48 D HN 0.243 nan 8.370 nan 0.000 0.464 49 T N 0.495 115.022 114.554 -0.045 0.000 2.720 49 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 49 T C 2.213 177.021 174.700 0.180 0.000 1.037 49 T CA 0.787 62.982 62.100 0.159 0.000 1.144 49 T CB -0.282 68.746 68.868 0.266 0.000 0.864 49 T HN -0.023 nan 8.240 nan 0.000 0.444 50 V N 1.344 121.355 119.914 0.162 0.000 2.358 50 V HA -0.088 4.031 4.120 -0.001 0.000 0.246 50 V C 2.474 178.757 176.094 0.315 0.000 1.047 50 V CA 1.326 63.791 62.300 0.277 0.000 1.035 50 V CB -0.649 31.311 31.823 0.228 0.000 0.658 50 V HN 0.432 nan 8.190 nan 0.000 0.452 51 L N -1.265 120.043 121.223 0.142 0.000 2.042 51 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 51 L C 2.474 179.539 176.870 0.325 0.000 1.076 51 L CA 2.073 57.043 54.840 0.216 0.000 0.749 51 L CB -0.623 41.511 42.059 0.125 0.000 0.893 51 L HN 0.358 nan 8.230 nan 0.000 0.432 52 Y N -1.346 119.075 120.300 0.202 0.000 2.263 52 Y HA -0.232 4.317 4.550 -0.000 0.000 0.292 52 Y C 2.537 178.444 175.900 0.012 0.000 1.130 52 Y CA -0.010 58.114 58.100 0.039 0.000 1.179 52 Y CB 0.100 38.568 38.460 0.013 0.000 0.998 52 Y HN 0.166 nan 8.280 nan 0.000 0.532 53 L N -0.436 120.922 121.223 0.224 0.000 2.056 53 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 53 L C 1.352 178.194 176.870 -0.046 0.000 1.078 53 L CA 2.032 56.908 54.840 0.059 0.000 0.749 53 L CB -0.603 41.520 42.059 0.108 0.000 0.901 53 L HN 0.205 nan 8.230 nan 0.000 0.433 54 F N -0.101 119.918 119.950 0.115 0.000 2.811 54 F HA -0.002 4.524 4.527 -0.001 0.000 0.301 54 F C 1.948 177.797 175.800 0.081 0.000 1.151 54 F CA 0.592 58.649 58.000 0.094 0.000 1.412 54 F CB -0.032 39.027 39.000 0.098 0.000 1.113 54 F HN 0.222 nan 8.300 nan 0.000 0.579 55 S N -2.540 113.269 115.700 0.181 0.000 2.730 55 S HA 0.106 4.575 4.470 -0.001 0.000 0.244 55 S C -0.128 174.454 174.600 -0.031 0.000 1.022 55 S CA -0.461 57.787 58.200 0.079 0.000 1.014 55 S CB -0.222 62.986 63.200 0.013 0.000 0.963 55 S HN 0.250 nan 8.310 nan 0.000 0.540 56 D N 2.398 122.778 120.400 -0.033 0.000 2.689 56 D HA -0.187 4.453 4.640 -0.001 0.000 0.237 56 D C 0.608 176.825 176.300 -0.138 0.000 1.148 56 D CA 1.424 55.372 54.000 -0.087 0.000 0.656 56 D CB -1.431 39.327 40.800 -0.070 0.000 1.050 56 D HN 0.928 nan 8.370 nan 0.000 0.426 57 Q N -1.366 118.338 119.800 -0.160 0.000 2.113 57 Q HA 0.232 4.572 4.340 -0.001 0.000 0.225 57 Q C 0.758 176.587 176.000 -0.285 0.000 0.786 57 Q CA -0.625 55.027 55.803 -0.252 0.000 0.989 57 Q CB 0.559 29.083 28.738 -0.358 0.000 1.174 57 Q HN 0.302 nan 8.270 nan 0.000 0.470 58 I N 2.846 123.300 120.570 -0.194 0.000 2.813 58 I HA 0.008 4.178 4.170 -0.001 0.000 0.287 58 I C -0.305 175.598 176.117 -0.357 0.000 1.196 58 I CA 0.114 61.290 61.300 -0.208 0.000 1.421 58 I CB 0.871 38.742 38.000 -0.214 0.000 1.365 58 I HN 0.090 nan 8.210 nan 0.000 0.591 59 D N 5.894 126.073 120.400 -0.367 0.000 2.393 59 D HA 0.173 4.813 4.640 -0.001 0.000 0.232 59 D C 0.756 176.698 176.300 -0.596 0.000 1.192 59 D CA 0.021 53.770 54.000 -0.419 0.000 0.882 59 D CB 0.454 41.009 40.800 -0.408 0.000 1.038 59 D HN 0.487 nan 8.370 nan 0.000 0.499 60 R N 2.806 122.930 120.500 -0.626 0.000 2.339 60 R HA -0.029 4.311 4.340 -0.001 0.000 0.199 60 R C 1.730 177.775 176.300 -0.426 0.000 1.018 60 R CA 0.553 56.157 56.100 -0.827 0.000 1.036 60 R CB 0.254 30.248 30.300 -0.510 0.000 0.899 60 R HN 0.369 nan 8.270 nan 0.000 0.473 61 K N 0.429 120.647 120.400 -0.304 0.000 2.098 61 K HA -0.052 4.268 4.320 -0.001 0.000 0.203 61 K C 1.370 177.919 176.600 -0.086 0.000 1.051 61 K CA 1.061 57.261 56.287 -0.144 0.000 0.957 61 K CB 0.324 32.729 32.500 -0.159 0.000 0.738 61 K HN -0.067 nan 8.250 nan 0.000 0.447 62 R N -1.758 118.592 120.500 -0.250 0.000 2.307 62 R HA 0.111 4.451 4.340 -0.001 0.000 0.200 62 R C -0.612 175.707 176.300 0.032 0.000 0.893 62 R CA 0.260 56.230 56.100 -0.217 0.000 1.042 62 R CB 0.168 29.964 30.300 -0.840 0.000 1.059 62 R HN 0.241 nan 8.270 nan 0.000 0.530 63 W N 0.668 121.875 121.300 -0.154 0.000 4.034 63 W HA -0.208 4.451 4.660 -0.001 0.000 0.345 63 W C -0.637 176.002 176.519 0.201 0.000 1.308 63 W CA 0.799 58.163 57.345 0.032 0.000 0.740 63 W CB -1.176 28.346 29.460 0.104 0.000 2.404 63 W HN 0.324 nan 8.180 nan 0.000 1.353 64 W N -0.924 120.491 121.300 0.191 0.000 3.275 64 W HA 0.597 5.257 4.660 -0.000 0.000 0.306 64 W C 0.347 176.968 176.519 0.169 0.000 1.259 64 W CA -1.258 56.218 57.345 0.219 0.000 1.194 64 W CB 0.557 30.156 29.460 0.232 0.000 1.375 64 W HN 0.741 nan 8.180 nan 0.000 0.564 65 G N 1.207 110.389 108.800 0.638 0.000 2.828 65 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.463 65 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.463 65 G C -1.201 173.661 174.900 -0.063 0.000 1.394 65 G CA -0.423 44.910 45.100 0.388 0.000 0.862 65 G HN 0.856 nan 8.290 nan 0.000 0.540 66 I N 0.525 120.918 120.570 -0.295 0.000 2.440 66 I HA 0.306 4.476 4.170 -0.001 0.000 0.294 66 I C 0.974 176.897 176.117 -0.322 0.000 0.995 66 I CA -0.518 60.495 61.300 -0.478 0.000 1.306 66 I CB 1.605 39.246 38.000 -0.599 0.000 1.407 66 I HN 0.722 nan 8.210 nan 0.000 0.501 67 E N 6.976 126.990 120.200 -0.311 0.000 2.415 67 E HA -0.071 4.278 4.350 -0.001 0.000 0.263 67 E C 0.170 176.653 176.600 -0.196 0.000 0.995 67 E CA -0.109 56.145 56.400 -0.244 0.000 0.915 67 E CB 0.357 29.917 29.700 -0.233 0.000 0.951 67 E HN 0.755 nan 8.360 nan 0.000 0.449 68 N N 3.218 121.833 118.700 -0.142 0.000 2.699 68 N HA -0.275 4.465 4.740 -0.001 0.000 0.256 68 N C -1.000 174.437 175.510 -0.121 0.000 0.993 68 N CA 0.871 53.865 53.050 -0.094 0.000 0.759 68 N CB -1.165 37.269 38.487 -0.087 0.000 0.906 68 N HN 0.444 nan 8.380 nan 0.000 0.541 69 D N 0.647 120.947 120.400 -0.167 0.000 2.312 69 D HA 0.394 5.033 4.640 -0.001 0.000 0.248 69 D C 0.363 176.430 176.300 -0.389 0.000 1.086 69 D CA 0.194 54.001 54.000 -0.322 0.000 0.948 69 D CB 1.290 41.813 40.800 -0.463 0.000 1.162 69 D HN 0.427 nan 8.370 nan 0.000 0.446 70 T N -0.801 113.497 114.554 -0.426 0.000 2.927 70 T HA 0.522 4.872 4.350 -0.001 0.000 0.281 70 T C 0.148 174.487 174.700 -0.601 0.000 0.998 70 T CA -0.618 61.312 62.100 -0.283 0.000 1.019 70 T CB 0.679 69.478 68.868 -0.114 0.000 1.061 70 T HN 0.276 nan 8.240 nan 0.000 0.518 71 F N -0.106 119.870 119.950 0.044 0.000 2.688 71 F HA 0.455 4.982 4.527 -0.001 0.000 0.376 71 F C 1.685 177.563 175.800 0.129 0.000 1.428 71 F CA -1.224 56.838 58.000 0.103 0.000 1.156 71 F CB 0.114 39.195 39.000 0.135 0.000 1.141 71 F HN 0.850 nan 8.300 nan 0.000 0.521 72 G N 0.299 109.201 108.800 0.169 0.000 2.459 72 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 72 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 72 G C 1.670 176.654 174.900 0.139 0.000 1.183 72 G CA 1.763 46.941 45.100 0.130 0.000 0.776 72 G HN 0.327 nan 8.290 nan 0.000 0.552 73 T N -0.308 114.330 114.554 0.140 0.000 2.777 73 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 73 T C 1.979 176.783 174.700 0.175 0.000 1.040 73 T CA 1.299 63.480 62.100 0.134 0.000 1.141 73 T CB -0.324 68.617 68.868 0.122 0.000 0.868 73 T HN 0.343 nan 8.240 nan 0.000 0.444 74 Y N 1.971 122.357 120.300 0.143 0.000 2.181 74 Y HA -0.150 4.400 4.550 -0.001 0.000 0.288 74 Y C 2.284 178.252 175.900 0.114 0.000 1.146 74 Y CA 1.514 59.708 58.100 0.156 0.000 1.164 74 Y CB -0.222 38.396 38.460 0.264 0.000 0.982 74 Y HN 0.281 nan 8.280 nan 0.000 0.515 75 E N -0.065 120.233 120.200 0.163 0.000 2.106 75 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 75 E C 1.248 177.828 176.600 -0.033 0.000 0.984 75 E CA 0.481 56.902 56.400 0.034 0.000 0.806 75 E CB -0.151 29.628 29.700 0.132 0.000 0.750 75 E HN 0.127 nan 8.360 nan 0.000 0.458 79 E N 0.925 121.077 120.200 -0.080 0.000 2.153 79 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 79 E C 0.911 177.488 176.600 -0.038 0.000 0.988 79 E CA 1.076 57.449 56.400 -0.045 0.000 0.811 79 E CB 0.159 29.843 29.700 -0.027 0.000 0.746 79 E HN 0.113 nan 8.360 nan 0.000 0.466 80 L N -0.622 120.576 121.223 -0.043 0.000 2.592 80 L HA 0.190 4.530 4.340 -0.001 0.000 0.227 80 L C 1.223 178.073 176.870 -0.034 0.000 1.127 80 L CA 0.867 55.689 54.840 -0.031 0.000 0.884 80 L CB -0.159 41.886 42.059 -0.024 0.000 1.065 80 L HN 0.197 nan 8.230 nan 0.000 0.457 81 G N 0.246 109.017 108.800 -0.048 0.000 2.198 81 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 81 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 81 G C 0.132 175.007 174.900 -0.042 0.000 1.042 81 G CA 0.023 45.097 45.100 -0.044 0.000 0.791 81 G HN 0.125 nan 8.290 nan 0.000 0.502 82 I N 0.457 120.993 120.570 -0.056 0.000 2.406 82 I HA 0.425 4.595 4.170 -0.001 0.000 0.290 82 I C -0.138 175.943 176.117 -0.060 0.000 0.999 82 I CA -1.259 60.017 61.300 -0.040 0.000 1.124 82 I CB 1.604 39.589 38.000 -0.024 0.000 1.289 82 I HN 0.020 nan 8.210 nan 0.000 0.441 83 E N 5.497 125.682 120.200 -0.026 0.000 2.175 83 E HA 0.272 4.621 4.350 -0.001 0.000 0.278 83 E C 0.446 177.076 176.600 0.050 0.000 0.969 83 E CA -0.326 56.072 56.400 -0.002 0.000 0.796 83 E CB 2.000 31.711 29.700 0.018 0.000 1.104 83 E HN 0.483 nan 8.360 nan 0.000 0.395 84 E N 1.072 121.338 120.200 0.110 0.000 2.216 84 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 84 E C 0.884 177.552 176.600 0.112 0.000 0.988 84 E CA 0.647 57.126 56.400 0.131 0.000 0.834 84 E CB 0.267 30.089 29.700 0.203 0.000 0.772 84 E HN 0.864 nan 8.360 nan 0.000 0.479 85 G N 0.850 109.722 108.800 0.121 0.000 2.336 85 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.194 85 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.194 85 G C 0.030 174.968 174.900 0.064 0.000 0.999 85 G CA 0.028 45.174 45.100 0.077 0.000 0.669 85 G HN 0.216 nan 8.290 nan 0.000 0.482 86 L N -3.254 118.028 121.223 0.099 0.000 2.794 86 L HA 0.708 5.047 4.340 -0.001 0.000 0.261 86 L C -0.698 176.183 176.870 0.018 0.000 0.989 86 L CA -1.278 53.570 54.840 0.013 0.000 0.900 86 L CB 1.346 43.368 42.059 -0.062 0.000 1.473 86 L HN 0.018 nan 8.230 nan 0.000 0.414 87 K N 1.849 122.148 120.400 -0.168 0.000 2.294 87 K HA 0.400 4.719 4.320 -0.001 0.000 0.288 87 K C -1.223 175.348 176.600 -0.048 0.000 1.072 87 K CA -0.460 55.527 56.287 -0.501 0.000 0.960 87 K CB 0.390 32.622 32.500 -0.446 0.000 1.043 87 K HN 0.479 nan 8.250 nan 0.000 0.455 88 L N 4.185 125.432 121.223 0.040 0.000 2.255 88 L HA 0.329 4.669 4.340 -0.001 0.000 0.289 88 L C 0.627 177.614 176.870 0.195 0.000 1.046 88 L CA 0.172 55.143 54.840 0.218 0.000 0.816 88 L CB 1.130 43.343 42.059 0.257 0.000 1.197 88 L HN 0.668 nan 8.230 nan 0.000 0.427 89 G N 2.043 110.854 108.800 0.018 0.000 2.539 89 G HA2 0.186 4.146 3.960 -0.001 0.000 0.258 89 G HA3 0.186 4.146 3.960 -0.001 0.000 0.258 89 G C 0.515 175.248 174.900 -0.278 0.000 1.202 89 G CA -0.438 44.354 45.100 -0.513 0.000 0.851 89 G HN 0.687 nan 8.290 nan 0.000 0.556 90 D N 0.655 120.869 120.400 -0.310 0.000 2.097 90 D HA -0.102 4.537 4.640 -0.001 0.000 0.195 90 D C 2.507 178.711 176.300 -0.161 0.000 0.989 90 D CA 0.939 54.842 54.000 -0.161 0.000 0.827 90 D CB 0.068 40.793 40.800 -0.126 0.000 0.966 90 D HN 0.442 nan 8.370 nan 0.000 0.456 91 R N 0.418 120.791 120.500 -0.212 0.000 2.092 91 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 91 R C 1.939 178.144 176.300 -0.160 0.000 1.119 91 R CA 1.196 57.190 56.100 -0.176 0.000 0.970 91 R CB -0.187 29.980 30.300 -0.222 0.000 0.864 91 R HN 0.116 nan 8.270 nan 0.000 0.440 92 D N 0.647 120.929 120.400 -0.196 0.000 2.117 92 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 92 D C 1.875 177.913 176.300 -0.437 0.000 0.987 92 D CA 1.144 55.055 54.000 -0.148 0.000 0.829 92 D CB 0.020 40.798 40.800 -0.037 0.000 0.961 92 D HN 0.014 nan 8.370 nan 0.000 0.460 93 R N -0.316 119.961 120.500 -0.372 0.000 2.152 93 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 93 R C 2.077 178.245 176.300 -0.219 0.000 1.117 93 R CA 1.135 57.010 56.100 -0.375 0.000 0.981 93 R CB -0.213 30.045 30.300 -0.070 0.000 0.870 93 R HN 0.202 nan 8.270 nan 0.000 0.451 94 A N -0.186 122.561 122.820 -0.121 0.000 1.933 94 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 94 A C 2.066 179.661 177.584 0.018 0.000 1.175 94 A CA 1.961 53.986 52.037 -0.020 0.000 0.628 94 A CB -0.661 18.346 19.000 0.011 0.000 0.814 94 A HN 0.389 nan 8.150 nan 0.000 0.444 95 T N -0.507 114.060 114.554 0.022 0.000 2.737 95 T HA -0.138 4.212 4.350 -0.001 0.000 0.265 95 T C 1.639 176.404 174.700 0.109 0.000 1.038 95 T CA 1.757 63.929 62.100 0.119 0.000 1.144 95 T CB -0.545 68.490 68.868 0.279 0.000 0.866 95 T HN 0.796 nan 8.240 nan 0.000 0.434 96 H N 0.491 119.591 119.070 0.051 0.000 2.353 96 H HA 0.035 4.591 4.556 -0.001 0.000 0.300 96 H C 2.253 177.574 175.328 -0.012 0.000 1.090 96 H CA 1.011 57.049 56.048 -0.016 0.000 1.327 96 H CB -0.224 29.533 29.762 -0.008 0.000 1.383 96 H HN 0.260 nan 8.280 nan 0.000 0.508 97 I N 0.757 121.404 120.570 0.127 0.000 2.142 97 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 97 I C 2.267 178.423 176.117 0.064 0.000 1.078 97 I CA 1.250 62.606 61.300 0.093 0.000 1.343 97 I CB -0.249 37.794 38.000 0.071 0.000 1.046 97 I HN 0.206 nan 8.210 nan 0.000 0.405 98 I N 0.493 121.088 120.570 0.042 0.000 2.151 98 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 98 I C 2.841 178.960 176.117 0.003 0.000 1.080 98 I CA 1.498 62.807 61.300 0.015 0.000 1.339 98 I CB -0.488 37.505 38.000 -0.012 0.000 1.039 98 I HN 0.256 nan 8.210 nan 0.000 0.409 99 R N 0.864 121.362 120.500 -0.003 0.000 2.073 99 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 99 R C 2.286 178.586 176.300 0.001 0.000 1.134 99 R CA 2.066 58.151 56.100 -0.026 0.000 0.952 99 R CB -0.196 30.072 30.300 -0.053 0.000 0.850 99 R HN 0.234 nan 8.270 nan 0.000 0.433 100 S N 1.227 116.941 115.700 0.024 0.000 2.402 100 S HA -0.034 4.435 4.470 -0.001 0.000 0.229 100 S C 1.493 176.185 174.600 0.153 0.000 1.021 100 S CA 1.010 59.278 58.200 0.114 0.000 0.974 100 S CB -0.262 63.038 63.200 0.166 0.000 0.800 100 S HN 0.428 nan 8.310 nan 0.000 0.484 101 N N 1.793 120.552 118.700 0.098 0.000 2.166 101 N HA 0.046 4.786 4.740 -0.001 0.000 0.186 101 N C 1.583 177.133 175.510 0.066 0.000 1.019 101 N CA 0.915 54.014 53.050 0.080 0.000 0.856 101 N CB -0.394 38.127 38.487 0.055 0.000 0.993 101 N HN 0.400 nan 8.380 nan 0.000 0.426 102 I N 0.788 121.388 120.570 0.050 0.000 2.252 102 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 102 I C 1.976 178.126 176.117 0.056 0.000 1.102 102 I CA 0.890 62.211 61.300 0.036 0.000 1.385 102 I CB -0.156 37.850 38.000 0.010 0.000 1.064 102 I HN 0.037 nan 8.210 nan 0.000 0.414 103 I N 0.270 120.894 120.570 0.090 0.000 2.315 103 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 103 I C 2.652 178.843 176.117 0.124 0.000 1.117 103 I CA 1.193 62.569 61.300 0.126 0.000 1.404 103 I CB -0.372 37.758 38.000 0.218 0.000 1.071 103 I HN 0.143 nan 8.210 nan 0.000 0.419 104 R N 0.526 121.106 120.500 0.134 0.000 2.120 104 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 104 R C 1.401 177.731 176.300 0.049 0.000 1.123 104 R CA 1.224 57.375 56.100 0.085 0.000 0.975 104 R CB -0.243 30.110 30.300 0.088 0.000 0.866 104 R HN 0.315 nan 8.270 nan 0.000 0.446 105 D N -1.283 119.145 120.400 0.047 0.000 2.363 105 D HA 0.017 4.657 4.640 -0.001 0.000 0.220 105 D C 1.116 177.430 176.300 0.024 0.000 0.994 105 D CA 1.121 55.139 54.000 0.030 0.000 0.890 105 D CB 0.588 41.403 40.800 0.026 0.000 0.906 105 D HN 0.484 nan 8.370 nan 0.000 0.530 106 G N -0.632 108.187 108.800 0.031 0.000 2.192 106 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.193 106 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.193 106 G C 0.503 175.417 174.900 0.023 0.000 0.999 106 G CA 0.089 45.203 45.100 0.023 0.000 0.659 106 G HN 0.564 nan 8.290 nan 0.000 0.503 107 A N 0.222 123.058 122.820 0.027 0.000 2.246 107 A HA 0.892 5.212 4.320 -0.001 0.000 0.291 107 A C 0.959 178.559 177.584 0.027 0.000 1.103 107 A CA 0.834 52.882 52.037 0.020 0.000 0.844 107 A CB 0.695 19.703 19.000 0.012 0.000 1.136 107 A HN 1.860 nan 8.150 nan 0.000 0.500 108 S N -0.613 115.096 115.700 0.016 0.000 2.693 108 S HA 0.367 4.836 4.470 -0.001 0.000 0.276 108 S C 0.934 175.538 174.600 0.007 0.000 1.192 108 S CA -0.088 58.122 58.200 0.016 0.000 0.994 108 S CB 0.719 63.922 63.200 0.005 0.000 1.012 108 S HN 1.188 nan 8.310 nan 0.000 0.550 109 L N 1.367 122.592 121.223 0.004 0.000 2.079 109 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 109 L C 2.382 179.232 176.870 -0.034 0.000 1.081 109 L CA 2.320 57.148 54.840 -0.020 0.000 0.752 109 L CB -1.656 40.387 42.059 -0.027 0.000 0.896 109 L HN 0.952 nan 8.230 nan 0.000 0.433 110 T N -0.425 114.111 114.554 -0.029 0.000 2.708 110 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 110 T C 1.489 176.167 174.700 -0.037 0.000 1.037 110 T CA 1.497 63.575 62.100 -0.035 0.000 1.146 110 T CB -0.400 68.450 68.868 -0.030 0.000 0.865 110 T HN 0.409 nan 8.240 nan 0.000 0.435 111 D N 1.487 121.871 120.400 -0.027 0.000 2.133 111 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 111 D C 2.495 178.772 176.300 -0.039 0.000 0.997 111 D CA 1.735 55.719 54.000 -0.027 0.000 0.840 111 D CB -0.530 40.261 40.800 -0.015 0.000 0.947 111 D HN 0.534 nan 8.370 nan 0.000 0.452 112 S N -0.529 115.147 115.700 -0.040 0.000 2.423 112 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 112 S C 1.950 176.498 174.600 -0.086 0.000 1.014 112 S CA 1.238 59.404 58.200 -0.056 0.000 0.965 112 S CB -0.427 62.744 63.200 -0.048 0.000 0.785 112 S HN 0.117 nan 8.310 nan 0.000 0.495 113 T N 2.010 116.517 114.554 -0.080 0.000 2.942 113 T HA 0.087 4.437 4.350 -0.001 0.000 0.265 113 T C 1.854 176.496 174.700 -0.098 0.000 1.062 113 T CA 1.056 63.099 62.100 -0.095 0.000 1.139 113 T CB -0.382 68.440 68.868 -0.076 0.000 0.883 113 T HN 0.288 nan 8.240 nan 0.000 0.468 114 V N 1.656 121.525 119.914 -0.076 0.000 2.295 114 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 114 V C 2.533 178.578 176.094 -0.082 0.000 1.049 114 V CA 1.567 63.826 62.300 -0.068 0.000 1.024 114 V CB -0.476 31.318 31.823 -0.049 0.000 0.648 114 V HN 0.304 nan 8.190 nan 0.000 0.447 115 K N 0.559 120.906 120.400 -0.088 0.000 2.026 115 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 115 K C 1.916 178.415 176.600 -0.167 0.000 1.048 115 K CA 1.669 57.897 56.287 -0.098 0.000 0.929 115 K CB -0.657 31.795 32.500 -0.080 0.000 0.713 115 K HN 0.389 nan 8.250 nan 0.000 0.439 116 L N 0.312 121.390 121.223 -0.241 0.000 2.131 116 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 116 L C 2.210 178.784 176.870 -0.492 0.000 1.092 116 L CA 1.254 55.802 54.840 -0.486 0.000 0.759 116 L CB -0.326 41.431 42.059 -0.502 0.000 0.903 116 L HN 0.168 nan 8.230 nan 0.000 0.435 117 S N -0.966 114.599 115.700 -0.225 0.000 2.383 117 S HA -0.140 4.330 4.470 -0.001 0.000 0.227 117 S C 2.204 176.787 174.600 -0.029 0.000 1.026 117 S CA 1.331 59.480 58.200 -0.085 0.000 0.981 117 S CB -0.008 63.156 63.200 -0.059 0.000 0.818 117 S HN 0.354 nan 8.310 nan 0.000 0.472 118 S N 1.925 117.591 115.700 -0.056 0.000 2.348 118 S HA 0.024 4.494 4.470 -0.001 0.000 0.221 118 S C 1.852 176.462 174.600 0.016 0.000 1.033 118 S CA 1.003 59.194 58.200 -0.014 0.000 1.010 118 S CB -0.514 62.670 63.200 -0.026 0.000 0.891 118 S HN 0.364 nan 8.310 nan 0.000 0.442 119 L N 0.232 121.434 121.223 -0.034 0.000 2.043 119 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 119 L C 2.030 179.050 176.870 0.249 0.000 1.075 119 L CA 1.519 56.382 54.840 0.038 0.000 0.752 119 L CB -0.612 41.406 42.059 -0.069 0.000 0.891 119 L HN 0.335 nan 8.230 nan 0.000 0.432 120 F N -0.263 119.712 119.950 0.041 0.000 2.710 120 F HA 0.101 4.627 4.527 -0.000 0.000 0.298 120 F C 1.659 177.490 175.800 0.052 0.000 1.137 120 F CA 0.119 58.153 58.000 0.056 0.000 1.444 120 F CB -0.057 38.994 39.000 0.086 0.000 1.111 120 F HN 0.303 nan 8.300 nan 0.000 0.580 121 G N 2.479 111.408 108.800 0.216 0.000 2.272 121 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.280 121 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.280 121 G C -0.174 174.807 174.900 0.134 0.000 1.067 121 G CA -0.269 44.911 45.100 0.134 0.000 0.902 121 G HN 0.344 nan 8.290 nan 0.000 0.500 122 I N -0.562 120.093 120.570 0.142 0.000 2.365 122 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 122 I C 1.446 177.594 176.117 0.052 0.000 1.004 122 I CA -0.575 60.801 61.300 0.127 0.000 1.311 122 I CB 1.345 39.427 38.000 0.138 0.000 1.401 122 I HN 0.121 nan 8.210 nan 0.000 0.491 123 K N 4.346 124.776 120.400 0.050 0.000 2.284 123 K HA 0.226 4.545 4.320 -0.001 0.000 0.198 123 K C 0.819 177.387 176.600 -0.054 0.000 1.048 123 K CA 0.094 56.389 56.287 0.013 0.000 0.987 123 K CB 0.175 32.700 32.500 0.042 0.000 0.800 123 K HN 0.696 nan 8.250 nan 0.000 0.486 124 A N 2.171 124.906 122.820 -0.141 0.000 2.406 124 A HA 0.019 4.339 4.320 -0.001 0.000 0.243 124 A C -0.345 177.086 177.584 -0.256 0.000 1.082 124 A CA -0.143 51.706 52.037 -0.315 0.000 0.786 124 A CB -0.029 18.427 19.000 -0.907 0.000 1.029 124 A HN 0.354 nan 8.150 nan 0.000 0.495 125 N N 1.436 120.006 118.700 -0.216 0.000 2.500 125 N HA 0.392 5.132 4.740 -0.001 0.000 0.236 125 N C -1.087 174.331 175.510 -0.152 0.000 1.022 125 N CA -0.326 52.638 53.050 -0.144 0.000 0.935 125 N CB 0.141 38.573 38.487 -0.093 0.000 1.147 125 N HN 0.546 nan 8.380 nan 0.000 0.512 126 I N 4.860 125.344 120.570 -0.143 0.000 2.315 126 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 126 I C -0.458 175.619 176.117 -0.067 0.000 1.006 126 I CA -0.547 60.687 61.300 -0.110 0.000 1.265 126 I CB 1.083 39.019 38.000 -0.107 0.000 1.387 126 I HN 0.325 nan 8.210 nan 0.000 0.475 127 L N 8.519 129.715 121.223 -0.046 0.000 2.410 127 L HA 0.577 4.917 4.340 -0.001 0.000 0.270 127 L C -2.356 174.488 176.870 -0.043 0.000 0.983 127 L CA -1.810 53.008 54.840 -0.038 0.000 0.822 127 L CB 2.341 44.389 42.059 -0.019 0.000 1.285 127 L HN 0.320 nan 8.230 nan 0.000 0.409 131 D N 1.028 121.410 120.400 -0.030 0.000 2.354 131 D HA 0.151 4.791 4.640 -0.001 0.000 0.209 131 D C -0.377 175.926 176.300 0.005 0.000 1.015 131 D CA 0.426 54.418 54.000 -0.012 0.000 0.867 131 D CB 0.118 40.913 40.800 -0.009 0.000 0.933 131 D HN 0.522 nan 8.370 nan 0.000 0.520 132 D N 2.138 122.538 120.400 -0.001 0.000 2.313 132 D HA 0.153 4.792 4.640 -0.001 0.000 0.247 132 D C -1.957 174.359 176.300 0.026 0.000 1.094 132 D CA -1.210 52.799 54.000 0.014 0.000 0.925 132 D CB 0.952 41.754 40.800 0.004 0.000 1.188 132 D HN 0.042 nan 8.370 nan 0.000 0.430 133 P HA 0.128 nan 4.420 nan 0.000 0.276 133 P C -0.766 176.570 177.300 0.061 0.000 1.235 133 P CA -0.237 62.904 63.100 0.070 0.000 0.772 133 P CB 0.928 32.686 31.700 0.097 0.000 0.871 134 V N 2.735 122.685 119.914 0.060 0.000 2.733 134 V HA 0.344 4.463 4.120 -0.001 0.000 0.306 134 V C -0.237 175.910 176.094 0.087 0.000 1.084 134 V CA -0.389 61.948 62.300 0.061 0.000 0.905 134 V CB 2.203 34.038 31.823 0.021 0.000 1.010 134 V HN 0.547 nan 8.190 nan 0.000 0.424 135 S N 2.026 117.807 115.700 0.134 0.000 2.561 135 S HA 0.544 5.014 4.470 -0.001 0.000 0.303 135 S C -0.201 174.466 174.600 0.113 0.000 1.110 135 S CA -0.570 57.729 58.200 0.165 0.000 1.034 135 S CB 1.883 65.253 63.200 0.284 0.000 1.010 135 S HN 0.735 nan 8.310 nan 0.000 0.482 136 T N 3.611 118.129 114.554 -0.059 0.000 2.743 136 T HA 0.413 4.762 4.350 -0.001 0.000 0.293 136 T C -1.004 173.522 174.700 -0.291 0.000 0.945 136 T CA 0.109 62.136 62.100 -0.122 0.000 1.030 136 T CB -0.087 68.663 68.868 -0.197 0.000 0.912 136 T HN 0.419 nan 8.240 nan 0.000 0.483 137 Y N 2.618 122.899 120.300 -0.031 0.000 2.409 137 Y HA 0.515 5.065 4.550 -0.001 0.000 0.339 137 Y C 0.128 176.008 175.900 -0.033 0.000 1.033 137 Y CA -1.396 56.695 58.100 -0.016 0.000 1.094 137 Y CB 1.181 39.658 38.460 0.029 0.000 1.210 137 Y HN 0.383 nan 8.280 nan 0.000 0.456 138 I N 3.049 123.666 120.570 0.079 0.000 2.339 138 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 138 I C -0.382 175.727 176.117 -0.013 0.000 0.994 138 I CA -1.124 60.137 61.300 -0.065 0.000 1.191 138 I CB 1.282 39.084 38.000 -0.329 0.000 1.343 138 I HN 0.643 nan 8.210 nan 0.000 0.458 139 E N 5.001 125.184 120.200 -0.028 0.000 2.089 139 E HA 0.310 4.660 4.350 -0.001 0.000 0.284 139 E C 0.158 176.743 176.600 -0.024 0.000 1.023 139 E CA -0.301 56.098 56.400 -0.002 0.000 0.819 139 E CB 1.137 30.838 29.700 0.001 0.000 1.076 139 E HN 0.677 nan 8.360 nan 0.000 0.396 140 T N -1.098 113.460 114.554 0.007 0.000 2.919 140 T HA 0.519 4.869 4.350 -0.001 0.000 0.282 140 T C 1.078 175.798 174.700 0.033 0.000 1.020 140 T CA -0.346 61.768 62.100 0.022 0.000 0.994 140 T CB 1.638 70.548 68.868 0.070 0.000 1.180 140 T HN 0.272 nan 8.240 nan 0.000 0.566 141 A N -0.135 122.709 122.820 0.039 0.000 2.067 141 A HA 0.044 4.364 4.320 -0.001 0.000 0.219 141 A C 1.952 179.558 177.584 0.036 0.000 1.158 141 A CA 1.217 53.274 52.037 0.033 0.000 0.661 141 A CB -0.882 18.138 19.000 0.034 0.000 0.801 141 A HN 0.932 nan 8.150 nan 0.000 0.452 142 E N -1.192 119.037 120.200 0.048 0.000 2.385 142 E HA 0.366 4.715 4.350 -0.001 0.000 0.194 142 E C 0.899 177.529 176.600 0.048 0.000 1.013 142 E CA 0.274 56.702 56.400 0.048 0.000 0.866 142 E CB 0.097 29.831 29.700 0.058 0.000 0.832 142 E HN 0.617 nan 8.360 nan 0.000 0.500 143 G N 0.473 109.304 108.800 0.051 0.000 2.361 143 G HA2 0.048 4.008 3.960 -0.001 0.000 0.331 143 G HA3 0.048 4.008 3.960 -0.001 0.000 0.331 143 G C -0.848 174.092 174.900 0.067 0.000 1.324 143 G CA -1.051 44.080 45.100 0.051 0.000 0.984 143 G HN -0.003 nan 8.290 nan 0.000 0.586 147 F N 2.364 121.824 119.950 -0.817 0.000 2.087 147 F HA -0.266 4.261 4.527 -0.001 0.000 0.299 147 F C 2.505 178.388 175.800 0.138 0.000 1.100 147 F CA 2.670 60.524 58.000 -0.244 0.000 1.226 147 F CB -0.122 38.676 39.000 -0.338 0.000 0.983 147 F HN 0.785 nan 8.300 nan 0.000 0.479 148 Q N 0.013 120.017 119.800 0.340 0.000 2.061 148 Q HA -0.259 4.081 4.340 -0.001 0.000 0.204 148 Q C 1.817 177.893 176.000 0.127 0.000 0.984 148 Q CA 2.184 58.161 55.803 0.290 0.000 0.846 148 Q CB -0.327 28.620 28.738 0.348 0.000 0.902 148 Q HN 0.398 nan 8.270 nan 0.000 0.421 149 D N -0.259 120.240 120.400 0.165 0.000 2.123 149 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 149 D C 1.502 177.837 176.300 0.057 0.000 0.992 149 D CA 1.110 55.171 54.000 0.102 0.000 0.833 149 D CB -0.359 40.526 40.800 0.142 0.000 0.954 149 D HN 0.368 nan 8.370 nan 0.000 0.455 150 F N -0.504 119.399 119.950 -0.079 0.000 2.128 150 F HA -0.084 4.443 4.527 -0.001 0.000 0.295 150 F C 2.278 178.006 175.800 -0.120 0.000 1.100 150 F CA 1.220 59.156 58.000 -0.107 0.000 1.260 150 F CB -0.182 38.733 39.000 -0.142 0.000 1.009 150 F HN 0.025 nan 8.300 nan 0.000 0.476 151 W N 1.016 121.896 121.300 -0.700 0.000 2.443 151 W HA -0.065 4.594 4.660 -0.001 0.000 0.296 151 W C 1.851 178.123 176.519 -0.412 0.000 1.202 151 W CA 1.635 58.533 57.345 -0.745 0.000 1.312 151 W CB -0.138 28.879 29.460 -0.739 0.000 1.120 151 W HN 0.071 nan 8.180 nan 0.000 0.536 152 I N -0.160 120.240 120.570 -0.283 0.000 2.512 152 I HA 0.007 4.177 4.170 -0.001 0.000 0.247 152 I C 2.704 178.680 176.117 -0.235 0.000 1.094 152 I CA 1.155 62.279 61.300 -0.292 0.000 1.427 152 I CB -1.229 36.697 38.000 -0.124 0.000 1.149 152 I HN -0.102 nan 8.210 nan 0.000 0.438 153 G N 1.595 110.309 108.800 -0.143 0.000 2.433 153 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 153 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 153 G C 1.551 176.366 174.900 -0.143 0.000 1.186 153 G CA 0.640 45.680 45.100 -0.100 0.000 0.779 153 G HN 0.156 nan 8.290 nan 0.000 0.543 154 K N 0.188 120.474 120.400 -0.189 0.000 2.404 154 K HA 0.176 4.495 4.320 -0.001 0.000 0.194 154 K C 0.668 177.065 176.600 -0.339 0.000 1.023 154 K CA -0.247 55.916 56.287 -0.207 0.000 1.094 154 K CB 0.421 32.834 32.500 -0.144 0.000 0.841 154 K HN 0.343 nan 8.250 nan 0.000 0.523 155 R N -0.334 119.885 120.500 -0.468 0.000 3.758 155 R HA -0.206 4.134 4.340 -0.001 0.000 0.299 155 R C 0.697 176.553 176.300 -0.740 0.000 1.182 155 R CA 0.319 56.045 56.100 -0.625 0.000 0.809 155 R CB -2.500 27.555 30.300 -0.407 0.000 1.249 155 R HN 0.518 nan 8.270 nan 0.000 0.497 156 G N -0.319 107.932 108.800 -0.916 0.000 2.168 156 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.257 156 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.257 156 G C 0.669 175.338 174.900 -0.385 0.000 0.997 156 G CA 0.876 45.395 45.100 -0.968 0.000 0.708 156 G HN 0.631 nan 8.290 nan 0.000 0.520 157 E N 0.171 120.199 120.200 -0.286 0.000 2.076 157 E HA 0.021 4.370 4.350 -0.001 0.000 0.190 157 E C -1.135 175.500 176.600 0.059 0.000 0.979 157 E CA 0.282 56.636 56.400 -0.076 0.000 0.807 157 E CB -0.334 29.312 29.700 -0.090 0.000 0.761 157 E HN 0.480 nan 8.360 nan 0.000 0.454 158 P HA -0.094 nan 4.420 nan 0.000 0.269 158 P C -0.841 176.597 177.300 0.230 0.000 1.205 158 P CA 0.622 63.841 63.100 0.198 0.000 0.780 158 P CB 0.337 32.212 31.700 0.292 0.000 0.858 159 D N 1.148 121.631 120.400 0.138 0.000 2.339 159 D HA 0.117 4.756 4.640 -0.001 0.000 0.241 159 D C -0.185 176.158 176.300 0.072 0.000 1.183 159 D CA -0.037 54.025 54.000 0.103 0.000 0.859 159 D CB 0.554 41.393 40.800 0.064 0.000 1.067 159 D HN -0.018 nan 8.370 nan 0.000 0.484 160 V N 3.791 123.736 119.914 0.051 0.000 2.508 160 V HA 0.100 4.220 4.120 -0.001 0.000 0.281 160 V C 1.299 177.378 176.094 -0.026 0.000 1.041 160 V CA 0.027 62.301 62.300 -0.044 0.000 1.016 160 V CB 1.333 33.082 31.823 -0.124 0.000 0.984 160 V HN 0.384 nan 8.190 nan 0.000 0.478 161 R N 2.043 122.524 120.500 -0.033 0.000 2.509 161 R HA 0.462 4.801 4.340 -0.001 0.000 0.297 161 R C 0.365 176.651 176.300 -0.023 0.000 0.951 161 R CA 0.382 56.472 56.100 -0.017 0.000 1.103 161 R CB 1.221 31.519 30.300 -0.004 0.000 1.283 161 R HN 0.942 nan 8.270 nan 0.000 0.534 162 G N -1.261 107.515 108.800 -0.040 0.000 2.519 162 G HA2 0.432 4.392 3.960 -0.001 0.000 0.292 162 G HA3 0.432 4.392 3.960 -0.001 0.000 0.292 162 G C -1.892 172.985 174.900 -0.038 0.000 1.507 162 G CA -0.462 44.620 45.100 -0.029 0.000 0.806 162 G HN -0.097 nan 8.290 nan 0.000 0.523 163 V N 0.746 120.650 119.914 -0.017 0.000 2.709 163 V HA 0.677 4.797 4.120 -0.001 0.000 0.308 163 V C -1.371 174.739 176.094 0.028 0.000 1.062 163 V CA -0.633 61.663 62.300 -0.007 0.000 0.901 163 V CB 2.101 33.913 31.823 -0.018 0.000 1.003 163 V HN 0.812 nan 8.190 nan 0.000 0.425 164 D N 3.943 124.380 120.400 0.062 0.000 2.542 164 D HA 0.430 5.069 4.640 -0.001 0.000 0.252 164 D C -0.640 175.731 176.300 0.118 0.000 1.222 164 D CA -0.295 53.754 54.000 0.082 0.000 0.895 164 D CB 1.355 42.204 40.800 0.081 0.000 1.207 164 D HN 0.447 nan 8.370 nan 0.000 0.558 165 I N 4.506 125.125 120.570 0.081 0.000 2.268 165 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 165 I C 0.814 176.986 176.117 0.092 0.000 1.125 165 I CA -0.498 60.849 61.300 0.078 0.000 1.236 165 I CB 0.206 38.231 38.000 0.042 0.000 1.469 165 I HN 0.043 nan 8.210 nan 0.000 0.512 166 R N 3.900 124.490 120.500 0.150 0.000 2.491 166 R HA 0.354 4.693 4.340 -0.001 0.000 0.283 166 R C 1.257 177.615 176.300 0.097 0.000 1.072 166 R CA 0.622 56.795 56.100 0.122 0.000 1.048 166 R CB 0.606 31.004 30.300 0.162 0.000 0.983 166 R HN 0.884 nan 8.270 nan 0.000 0.450 167 G N 0.985 109.821 108.800 0.061 0.000 2.253 167 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.251 167 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.251 167 G C 0.758 175.675 174.900 0.028 0.000 0.998 167 G CA 0.297 45.425 45.100 0.046 0.000 0.621 167 G HN 0.505 nan 8.290 nan 0.000 0.524 168 V N 1.289 121.219 119.914 0.027 0.000 2.332 168 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 168 V C 2.700 178.794 176.094 -0.000 0.000 1.055 168 V CA 3.453 65.757 62.300 0.008 0.000 1.038 168 V CB -0.399 31.430 31.823 0.010 0.000 0.651 168 V HN 0.529 nan 8.190 nan 0.000 0.450 169 S N -0.340 115.363 115.700 0.006 0.000 2.423 169 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 169 S C 1.668 176.267 174.600 -0.003 0.000 1.014 169 S CA 1.433 59.633 58.200 0.000 0.000 0.965 169 S CB -0.215 62.987 63.200 0.004 0.000 0.785 169 S HN 0.708 nan 8.310 nan 0.000 0.495 170 E N 1.231 121.432 120.200 0.002 0.000 2.400 170 E HA 0.355 4.704 4.350 -0.001 0.000 0.195 170 E C 0.706 177.303 176.600 -0.005 0.000 1.012 170 E CA 0.244 56.644 56.400 -0.000 0.000 0.875 170 E CB -0.084 29.620 29.700 0.007 0.000 0.859 170 E HN 0.462 nan 8.360 nan 0.000 0.498 171 A N 0.227 123.043 122.820 -0.007 0.000 2.313 171 A HA 0.573 4.893 4.320 -0.001 0.000 0.261 171 A C 0.202 177.768 177.584 -0.030 0.000 1.090 171 A CA -0.333 51.695 52.037 -0.015 0.000 0.807 171 A CB 0.718 19.708 19.000 -0.016 0.000 1.055 171 A HN 0.064 nan 8.150 nan 0.000 0.492 172 S N -0.500 115.177 115.700 -0.037 0.000 2.568 172 S HA 0.526 4.996 4.470 -0.001 0.000 0.293 172 S C -0.273 174.284 174.600 -0.071 0.000 1.089 172 S CA -0.415 57.754 58.200 -0.052 0.000 0.945 172 S CB 1.160 64.334 63.200 -0.042 0.000 1.077 172 S HN 0.548 nan 8.310 nan 0.000 0.485 173 I N 2.381 122.893 120.570 -0.096 0.000 2.618 173 I HA 0.033 4.203 4.170 -0.001 0.000 0.284 173 I C 1.038 177.094 176.117 -0.100 0.000 1.146 173 I CA 0.042 61.265 61.300 -0.128 0.000 1.425 173 I CB 0.634 38.524 38.000 -0.183 0.000 1.383 173 I HN 0.611 nan 8.210 nan 0.000 0.562 174 S N 7.831 123.476 115.700 -0.092 0.000 2.563 174 S HA 0.037 4.507 4.470 -0.001 0.000 0.294 174 S C -1.404 173.162 174.600 -0.056 0.000 1.279 174 S CA -0.859 57.303 58.200 -0.063 0.000 1.069 174 S CB 0.714 63.880 63.200 -0.056 0.000 0.828 174 S HN 0.391 nan 8.310 nan 0.000 0.497 175 P HA -0.099 nan 4.420 nan 0.000 0.216 175 P C 1.154 178.444 177.300 -0.017 0.000 1.150 175 P CA 1.316 64.398 63.100 -0.030 0.000 0.843 175 P CB 0.124 31.811 31.700 -0.022 0.000 0.787 176 K N -0.739 119.653 120.400 -0.013 0.000 2.211 176 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 176 K C 1.811 178.426 176.600 0.025 0.000 1.050 176 K CA 0.939 57.227 56.287 0.001 0.000 0.945 176 K CB -0.496 32.000 32.500 -0.007 0.000 0.732 176 K HN 0.052 nan 8.250 nan 0.000 0.451 177 V N 1.637 121.560 119.914 0.016 0.000 2.379 177 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 177 V C 2.155 178.310 176.094 0.101 0.000 1.044 177 V CA 1.328 63.669 62.300 0.069 0.000 1.036 177 V CB -0.291 31.526 31.823 -0.010 0.000 0.664 177 V HN 0.271 nan 8.190 nan 0.000 0.453 178 L N -0.036 121.181 121.223 -0.011 0.000 2.083 178 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 178 L C 2.595 179.514 176.870 0.081 0.000 1.083 178 L CA 2.000 56.829 54.840 -0.018 0.000 0.752 178 L CB -0.540 41.485 42.059 -0.056 0.000 0.899 178 L HN 0.450 nan 8.230 nan 0.000 0.433 179 E N 0.483 120.719 120.200 0.060 0.000 2.077 179 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 179 E C 2.222 178.873 176.600 0.085 0.000 0.989 179 E CA 1.174 57.608 56.400 0.057 0.000 0.800 179 E CB 0.023 29.740 29.700 0.029 0.000 0.746 179 E HN 0.447 nan 8.360 nan 0.000 0.452 180 A N 0.313 123.201 122.820 0.114 0.000 1.933 180 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 180 A C 1.881 179.533 177.584 0.113 0.000 1.175 180 A CA 1.112 53.209 52.037 0.099 0.000 0.628 180 A CB -0.807 18.258 19.000 0.108 0.000 0.814 180 A HN 0.357 nan 8.150 nan 0.000 0.444 181 F N -0.126 119.820 119.950 -0.005 0.000 2.234 181 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 181 F C 2.287 178.081 175.800 -0.011 0.000 1.087 181 F CA 1.644 59.642 58.000 -0.005 0.000 1.340 181 F CB -0.355 38.647 39.000 0.004 0.000 1.031 181 F HN 0.269 nan 8.300 nan 0.000 0.500 182 E N 0.405 120.706 120.200 0.170 0.000 2.160 182 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 182 E C 1.722 178.344 176.600 0.036 0.000 0.991 182 E CA 1.470 57.922 56.400 0.087 0.000 0.810 182 E CB -0.083 29.655 29.700 0.062 0.000 0.742 182 E HN 0.294 nan 8.360 nan 0.000 0.466 183 K N -0.541 119.867 120.400 0.014 0.000 2.354 183 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 183 K C 0.300 176.865 176.600 -0.059 0.000 1.045 183 K CA -0.066 56.209 56.287 -0.019 0.000 1.026 183 K CB 0.556 33.045 32.500 -0.019 0.000 0.866 183 K HN -0.052 nan 8.250 nan 0.000 0.530 184 E N 1.133 121.272 120.200 -0.102 0.000 2.283 184 E HA 0.023 4.373 4.350 -0.001 0.000 0.267 184 E C 0.569 177.063 176.600 -0.176 0.000 1.045 184 E CA 0.241 56.533 56.400 -0.180 0.000 0.884 184 E CB 1.359 30.875 29.700 -0.305 0.000 1.106 184 E HN 0.162 nan 8.360 nan 0.000 0.408 185 E N 0.849 120.942 120.200 -0.179 0.000 2.535 185 E HA 0.053 4.402 4.350 -0.001 0.000 0.216 185 E C -0.484 176.028 176.600 -0.146 0.000 0.845 185 E CA 0.068 56.391 56.400 -0.128 0.000 1.306 185 E CB 0.017 29.676 29.700 -0.069 0.000 1.291 185 E HN 0.260 nan 8.360 nan 0.000 0.635 186 N N 0.937 119.496 118.700 -0.236 0.000 2.417 186 N HA 0.485 5.224 4.740 -0.001 0.000 0.274 186 N C -1.367 173.952 175.510 -0.319 0.000 0.987 186 N CA -0.502 52.384 53.050 -0.273 0.000 0.912 186 N CB 1.582 39.642 38.487 -0.713 0.000 1.177 186 N HN -0.084 nan 8.380 nan 0.000 0.490 187 I N 2.307 122.810 120.570 -0.112 0.000 2.433 187 I HA 0.353 4.523 4.170 -0.001 0.000 0.292 187 I C -1.036 175.095 176.117 0.024 0.000 1.001 187 I CA -0.715 60.451 61.300 -0.223 0.000 1.119 187 I CB 1.658 39.407 38.000 -0.418 0.000 1.289 187 I HN 0.392 nan 8.210 nan 0.000 0.438 188 L N 7.929 129.133 121.223 -0.032 0.000 2.341 188 L HA 0.669 5.009 4.340 -0.001 0.000 0.278 188 L C -1.081 175.741 176.870 -0.079 0.000 1.005 188 L CA -0.104 54.787 54.840 0.085 0.000 0.818 188 L CB 1.216 43.392 42.059 0.195 0.000 1.259 188 L HN 0.443 nan 8.230 nan 0.000 0.418 189 I N 5.435 125.973 120.570 -0.053 0.000 2.330 189 I HA 0.408 4.577 4.170 -0.001 0.000 0.286 189 I C 1.018 177.177 176.117 0.071 0.000 1.025 189 I CA -0.508 60.782 61.300 -0.016 0.000 1.197 189 I CB 1.229 39.171 38.000 -0.097 0.000 1.358 189 I HN 0.826 nan 8.210 nan 0.000 0.467 190 G N 7.250 116.110 108.800 0.100 0.000 2.732 190 G HA2 0.128 4.087 3.960 -0.001 0.000 0.244 190 G HA3 0.128 4.087 3.960 -0.001 0.000 0.244 190 G C -2.188 172.770 174.900 0.096 0.000 1.226 190 G CA -0.755 44.396 45.100 0.085 0.000 0.860 190 G HN 0.442 nan 8.290 nan 0.000 0.583 191 P HA 0.191 nan 4.420 nan 0.000 0.237 191 P C -0.536 176.798 177.300 0.058 0.000 1.788 191 P CA 0.092 63.229 63.100 0.061 0.000 1.061 191 P CB 0.268 31.973 31.700 0.009 0.000 1.967 192 S N 1.470 117.227 115.700 0.095 0.000 2.715 192 S HA 0.280 4.749 4.470 -0.001 0.000 0.307 192 S C -0.046 174.606 174.600 0.085 0.000 1.119 192 S CA -0.738 57.502 58.200 0.067 0.000 0.937 192 S CB 0.910 64.147 63.200 0.060 0.000 1.150 192 S HN 0.285 nan 8.310 nan 0.000 0.521 193 N N 3.094 121.812 118.700 0.029 0.000 2.374 193 N HA -0.000 4.739 4.740 -0.001 0.000 0.269 193 N C -1.588 173.958 175.510 0.059 0.000 1.310 193 N CA -1.027 52.028 53.050 0.008 0.000 0.877 193 N CB 0.836 39.290 38.487 -0.056 0.000 1.096 193 N HN 0.255 nan 8.380 nan 0.000 0.484 194 P HA -0.080 nan 4.420 nan 0.000 0.233 194 P C 1.199 178.557 177.300 0.097 0.000 1.167 194 P CA 0.588 63.792 63.100 0.173 0.000 0.770 194 P CB 0.495 32.180 31.700 -0.025 0.000 0.837 195 I N 0.379 120.919 120.570 -0.049 0.000 2.512 195 I HA -0.041 4.129 4.170 -0.001 0.000 0.247 195 I C 2.182 178.297 176.117 -0.002 0.000 1.094 195 I CA 2.001 63.276 61.300 -0.041 0.000 1.427 195 I CB -1.916 36.019 38.000 -0.109 0.000 1.149 195 I HN 0.098 nan 8.210 nan 0.000 0.438 196 T N -3.643 110.866 114.554 -0.075 0.000 2.971 196 T HA 0.196 4.545 4.350 -0.001 0.000 0.252 196 T C 1.710 176.299 174.700 -0.186 0.000 1.022 196 T CA 0.296 62.294 62.100 -0.169 0.000 0.980 196 T CB 0.222 68.878 68.868 -0.353 0.000 1.044 196 T HN 0.020 nan 8.240 nan 0.000 0.501 197 S N 1.032 116.668 115.700 -0.107 0.000 2.460 197 S HA 0.327 4.797 4.470 -0.001 0.000 0.226 197 S C 1.626 176.232 174.600 0.010 0.000 1.057 197 S CA 0.115 58.270 58.200 -0.076 0.000 0.948 197 S CB 0.026 63.195 63.200 -0.051 0.000 0.822 197 S HN 0.295 nan 8.310 nan 0.000 0.512 198 I N 1.438 122.068 120.570 0.100 0.000 3.172 198 I HA 0.167 4.337 4.170 -0.001 0.000 0.278 198 I C 2.589 178.818 176.117 0.186 0.000 1.174 198 I CA 0.849 62.256 61.300 0.178 0.000 1.445 198 I CB -1.987 36.202 38.000 0.314 0.000 1.175 198 I HN 0.310 nan 8.210 nan 0.000 0.447 199 G N 3.190 112.128 108.800 0.231 0.000 2.574 199 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.220 199 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.220 199 G C -0.474 174.496 174.900 0.116 0.000 1.173 199 G CA 1.039 46.289 45.100 0.249 0.000 0.772 199 G HN 0.274 nan 8.290 nan 0.000 0.585 200 P HA -0.073 nan 4.420 nan 0.000 0.216 200 P C 1.920 179.189 177.300 -0.052 0.000 1.153 200 P CA 0.906 63.998 63.100 -0.013 0.000 0.858 200 P CB -0.088 31.584 31.700 -0.047 0.000 0.789 201 I N -0.474 120.039 120.570 -0.094 0.000 2.202 201 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 201 I C 2.261 178.277 176.117 -0.169 0.000 1.091 201 I CA 1.412 62.575 61.300 -0.229 0.000 1.368 201 I CB -0.844 36.877 38.000 -0.465 0.000 1.058 201 I HN -0.082 nan 8.210 nan 0.000 0.410 202 I N -2.199 118.355 120.570 -0.027 0.000 3.111 202 I HA -0.045 4.125 4.170 -0.001 0.000 0.272 202 I C 1.974 178.099 176.117 0.013 0.000 1.268 202 I CA 0.925 62.238 61.300 0.021 0.000 1.467 202 I CB -0.344 37.733 38.000 0.128 0.000 1.087 202 I HN -0.006 nan 8.210 nan 0.000 0.467 203 S N 1.158 116.866 115.700 0.012 0.000 2.527 203 S HA 0.290 4.759 4.470 -0.001 0.000 0.222 203 S C 0.954 175.542 174.600 -0.020 0.000 0.985 203 S CA -0.142 58.065 58.200 0.012 0.000 0.921 203 S CB -0.279 62.940 63.200 0.031 0.000 0.772 203 S HN 0.306 nan 8.310 nan 0.000 0.529 204 L N 3.743 124.933 121.223 -0.055 0.000 2.514 204 L HA 0.118 4.458 4.340 -0.001 0.000 0.280 204 L C -1.940 174.891 176.870 -0.065 0.000 1.223 204 L CA -1.491 53.307 54.840 -0.070 0.000 0.864 204 L CB -0.104 41.887 42.059 -0.113 0.000 1.118 204 L HN 0.041 nan 8.230 nan 0.000 0.494 205 P HA 0.094 nan 4.420 nan 0.000 0.263 205 P C 0.239 177.500 177.300 -0.065 0.000 1.195 205 P CA 0.531 63.603 63.100 -0.046 0.000 0.762 205 P CB 0.685 32.364 31.700 -0.036 0.000 0.799 209 E N 1.381 121.588 120.200 0.011 0.000 2.204 209 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 209 E C 1.557 178.168 176.600 0.019 0.000 0.989 209 E CA 0.876 57.291 56.400 0.024 0.000 0.824 209 E CB 0.117 29.823 29.700 0.011 0.000 0.756 209 E HN 0.104 nan 8.360 nan 0.000 0.477 210 L N -0.261 120.952 121.223 -0.017 0.000 2.109 210 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 210 L C 1.910 178.839 176.870 0.098 0.000 1.086 210 L CA 1.274 56.119 54.840 0.008 0.000 0.760 210 L CB -0.235 41.740 42.059 -0.140 0.000 0.910 210 L HN 0.215 nan 8.230 nan 0.000 0.437 211 L N -1.044 120.194 121.223 0.025 0.000 2.141 211 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 211 L C 2.437 179.343 176.870 0.060 0.000 1.094 211 L CA 1.073 55.900 54.840 -0.022 0.000 0.763 211 L CB -0.520 41.265 42.059 -0.458 0.000 0.908 211 L HN 0.210 nan 8.230 nan 0.000 0.437 212 K N 0.501 120.962 120.400 0.102 0.000 2.103 212 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 212 K C 1.507 178.162 176.600 0.092 0.000 1.048 212 K CA 1.210 57.575 56.287 0.130 0.000 0.930 212 K CB -0.068 32.501 32.500 0.115 0.000 0.716 212 K HN 0.284 nan 8.250 nan 0.000 0.444 213 K N 1.082 121.530 120.400 0.080 0.000 2.546 213 K HA 0.052 4.371 4.320 -0.001 0.000 0.198 213 K C -0.043 176.593 176.600 0.059 0.000 1.028 213 K CA 0.461 56.789 56.287 0.068 0.000 1.150 213 K CB 0.182 32.723 32.500 0.067 0.000 0.876 213 K HN 0.088 nan 8.250 nan 0.000 0.508 214 K N 0.663 121.094 120.400 0.052 0.000 2.466 214 K HA 0.260 4.580 4.320 -0.001 0.000 0.260 214 K C -0.924 175.679 176.600 0.005 0.000 1.011 214 K CA -0.919 55.376 56.287 0.014 0.000 0.871 214 K CB 2.074 34.559 32.500 -0.025 0.000 1.404 214 K HN -0.188 nan 8.250 nan 0.000 0.450 215 K N 2.142 122.536 120.400 -0.010 0.000 2.273 215 K HA 0.213 4.532 4.320 -0.001 0.000 0.287 215 K C -1.051 175.578 176.600 0.048 0.000 1.089 215 K CA -0.294 55.982 56.287 -0.019 0.000 0.909 215 K CB 0.474 32.962 32.500 -0.020 0.000 1.123 215 K HN 0.272 nan 8.250 nan 0.000 0.473 216 V N 4.886 124.799 119.914 -0.001 0.000 2.459 216 V HA 0.363 4.482 4.120 -0.001 0.000 0.295 216 V C -0.356 175.684 176.094 -0.090 0.000 1.029 216 V CA -0.943 61.358 62.300 0.002 0.000 0.874 216 V CB 1.655 33.532 31.823 0.090 0.000 0.985 216 V HN 0.432 nan 8.190 nan 0.000 0.438 217 V N 3.549 123.363 119.914 -0.166 0.000 2.540 217 V HA 0.895 5.015 4.120 -0.001 0.000 0.302 217 V C 0.148 176.199 176.094 -0.071 0.000 1.035 217 V CA -0.392 61.748 62.300 -0.267 0.000 0.873 217 V CB 1.829 33.192 31.823 -0.767 0.000 0.992 217 V HN 1.050 nan 8.190 nan 0.000 0.428 218 A N 4.066 126.915 122.820 0.048 0.000 2.401 218 A HA 0.917 5.237 4.320 -0.001 0.000 0.310 218 A C -1.151 176.467 177.584 0.057 0.000 1.075 218 A CA -0.611 51.513 52.037 0.144 0.000 0.746 218 A CB 2.022 21.245 19.000 0.373 0.000 1.277 218 A HN 0.642 nan 8.150 nan 0.000 0.425 219 V N 1.554 121.483 119.914 0.025 0.000 2.384 219 V HA 0.432 4.551 4.120 -0.001 0.000 0.287 219 V C 0.748 176.815 176.094 -0.044 0.000 1.020 219 V CA -0.520 61.711 62.300 -0.115 0.000 0.850 219 V CB 1.559 33.340 31.823 -0.070 0.000 0.987 219 V HN 0.981 nan 8.190 nan 0.000 0.436 220 S N 6.905 122.473 115.700 -0.220 0.000 2.537 220 S HA 0.207 4.677 4.470 -0.001 0.000 0.286 220 S C -1.045 173.589 174.600 0.057 0.000 1.299 220 S CA -0.656 57.557 58.200 0.023 0.000 1.067 220 S CB 0.887 64.098 63.200 0.019 0.000 0.864 220 S HN 0.725 nan 8.310 nan 0.000 0.494 221 P HA 0.248 nan 4.420 nan 0.000 0.257 221 P C -0.285 177.052 177.300 0.062 0.000 1.241 221 P CA 0.034 63.175 63.100 0.067 0.000 0.816 221 P CB 0.130 31.876 31.700 0.077 0.000 1.150 222 I N 1.065 121.687 120.570 0.087 0.000 2.336 222 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 222 I C 0.451 176.625 176.117 0.094 0.000 0.991 222 I CA -0.663 60.686 61.300 0.081 0.000 1.227 222 I CB 1.488 39.537 38.000 0.082 0.000 1.366 222 I HN -0.203 nan 8.210 nan 0.000 0.466 223 I N 6.695 127.310 120.570 0.075 0.000 2.405 223 I HA 0.528 4.698 4.170 -0.001 0.000 0.280 223 I C 0.879 177.042 176.117 0.075 0.000 1.027 223 I CA -0.093 61.254 61.300 0.079 0.000 1.161 223 I CB 0.521 38.553 38.000 0.052 0.000 1.300 223 I HN 0.865 nan 8.210 nan 0.000 0.463 224 G N 6.041 114.897 108.800 0.093 0.000 2.972 224 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.265 224 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.265 224 G C 0.382 175.318 174.900 0.061 0.000 1.506 224 G CA 0.414 45.559 45.100 0.075 0.000 1.016 224 G HN 0.725 nan 8.290 nan 0.000 0.563 225 N N 1.588 120.316 118.700 0.047 0.000 2.194 225 N HA 0.624 5.364 4.740 -0.001 0.000 0.231 225 N C 0.074 175.605 175.510 0.035 0.000 1.247 225 N CA 1.383 54.453 53.050 0.035 0.000 0.884 225 N CB 0.939 39.442 38.487 0.027 0.000 1.146 225 N HN 1.841 nan 8.380 nan 0.000 0.516 226 A N 0.769 123.615 122.820 0.043 0.000 2.587 226 A HA 0.739 5.058 4.320 -0.001 0.000 0.293 226 A C -3.079 174.534 177.584 0.048 0.000 1.087 226 A CA -1.157 50.907 52.037 0.045 0.000 0.692 226 A CB 1.940 20.970 19.000 0.049 0.000 1.291 226 A HN 0.055 nan 8.150 nan 0.000 0.407 227 P HA 0.295 nan 4.420 nan 0.000 0.276 227 P C 0.734 178.065 177.300 0.050 0.000 1.252 227 P CA -0.252 62.875 63.100 0.046 0.000 0.802 227 P CB 1.065 32.788 31.700 0.039 0.000 1.035 228 V N 0.084 120.022 119.914 0.042 0.000 2.407 228 V HA -0.109 4.010 4.120 -0.001 0.000 0.248 228 V C 1.350 177.480 176.094 0.060 0.000 1.055 228 V CA 2.381 64.705 62.300 0.040 0.000 1.049 228 V CB -0.912 30.922 31.823 0.018 0.000 0.662 228 V HN 0.897 nan 8.190 nan 0.000 0.455 229 S N -2.453 113.286 115.700 0.065 0.000 2.587 229 S HA 0.684 5.153 4.470 -0.001 0.000 0.269 229 S C -0.401 174.244 174.600 0.076 0.000 1.154 229 S CA -0.098 58.165 58.200 0.106 0.000 0.824 229 S CB 1.714 64.986 63.200 0.120 0.000 1.118 229 S HN 1.637 nan 8.310 nan 0.000 0.462 230 G N 1.213 110.081 108.800 0.112 0.000 2.661 230 G HA2 0.073 4.033 3.960 -0.001 0.000 0.685 230 G HA3 0.073 4.033 3.960 -0.001 0.000 0.685 230 G C -2.653 172.205 174.900 -0.069 0.000 1.298 230 G CA -0.264 44.743 45.100 -0.155 0.000 0.855 230 G HN 0.886 nan 8.290 nan 0.000 0.560 231 P HA 0.332 nan 4.420 nan 0.000 0.253 231 P C 1.386 178.742 177.300 0.093 0.000 1.459 231 P CA 0.931 64.101 63.100 0.117 0.000 0.908 231 P CB 0.315 32.203 31.700 0.313 0.000 1.470 232 A N 0.928 123.762 122.820 0.025 0.000 2.024 232 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 232 A C 2.382 179.977 177.584 0.018 0.000 1.164 232 A CA 1.891 53.932 52.037 0.006 0.000 0.643 232 A CB -1.702 17.291 19.000 -0.010 0.000 0.806 232 A HN 0.325 nan 8.150 nan 0.000 0.451 233 G N -0.724 108.107 108.800 0.051 0.000 2.448 233 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.219 233 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.219 233 G C 1.674 176.606 174.900 0.053 0.000 1.127 233 G CA 1.127 46.257 45.100 0.051 0.000 0.766 233 G HN 0.598 nan 8.290 nan 0.000 0.552 234 K N -0.731 119.719 120.400 0.082 0.000 2.214 234 K HA 0.294 4.614 4.320 -0.001 0.000 0.201 234 K C 1.102 177.712 176.600 0.017 0.000 1.049 234 K CA -0.276 56.056 56.287 0.074 0.000 0.978 234 K CB 0.041 32.634 32.500 0.155 0.000 0.842 234 K HN 0.193 nan 8.250 nan 0.000 0.474 238 A N -0.034 122.766 122.820 -0.033 0.000 2.239 238 A HA 0.206 4.526 4.320 -0.001 0.000 0.209 238 A C 1.507 179.073 177.584 -0.029 0.000 1.171 238 A CA 1.360 53.379 52.037 -0.030 0.000 0.768 238 A CB -0.752 18.224 19.000 -0.041 0.000 0.790 238 A HN 0.401 nan 8.150 nan 0.000 0.478 239 C N -1.420 117.858 119.300 -0.037 0.000 3.115 239 C HA 0.516 4.976 4.460 -0.001 0.000 0.277 239 C C 1.625 176.606 174.990 -0.015 0.000 1.460 239 C CA -0.203 58.801 59.018 -0.022 0.000 1.789 239 C CB -0.831 26.889 27.740 -0.034 0.000 2.674 239 C HN 1.040 nan 8.230 nan 0.000 0.582 240 G N 1.920 110.706 108.800 -0.024 0.000 2.198 240 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.257 240 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.257 240 G C -0.336 174.545 174.900 -0.031 0.000 1.042 240 G CA 0.048 45.136 45.100 -0.019 0.000 0.791 240 G HN 0.442 nan 8.290 nan 0.000 0.502 241 I N -0.151 120.383 120.570 -0.061 0.000 2.433 241 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 241 I C 0.327 176.394 176.117 -0.083 0.000 1.001 241 I CA -1.884 59.362 61.300 -0.090 0.000 1.119 241 I CB 1.640 39.529 38.000 -0.185 0.000 1.289 241 I HN 0.115 nan 8.210 nan 0.000 0.438 242 E N 4.100 124.255 120.200 -0.074 0.000 2.344 242 E HA 0.158 4.508 4.350 -0.001 0.000 0.270 242 E C -0.517 176.046 176.600 -0.062 0.000 1.021 242 E CA -0.095 56.269 56.400 -0.060 0.000 0.887 242 E CB 0.894 30.559 29.700 -0.059 0.000 0.997 242 E HN 0.330 nan 8.360 nan 0.000 0.429 243 V N 5.241 125.131 119.914 -0.041 0.000 2.242 243 V HA 0.206 4.325 4.120 -0.001 0.000 0.242 243 V C -0.122 175.966 176.094 -0.009 0.000 1.240 243 V CA 0.391 62.674 62.300 -0.028 0.000 1.211 243 V CB -1.363 30.454 31.823 -0.009 0.000 1.338 243 V HN 0.671 nan 8.190 nan 0.000 0.499 244 S N 1.875 117.568 115.700 -0.012 0.000 2.565 244 S HA 0.572 5.042 4.470 -0.001 0.000 0.269 244 S C -0.324 174.303 174.600 0.046 0.000 1.153 244 S CA -0.736 57.473 58.200 0.015 0.000 0.835 244 S CB 1.597 64.789 63.200 -0.013 0.000 1.122 244 S HN 0.325 nan 8.310 nan 0.000 0.462 248 V N 2.375 122.200 119.914 -0.149 0.000 2.343 248 V HA -0.033 4.087 4.120 -0.001 0.000 0.247 248 V C 3.261 179.118 176.094 -0.395 0.000 1.051 248 V CA 2.885 65.047 62.300 -0.229 0.000 1.036 248 V CB -0.869 30.972 31.823 0.030 0.000 0.654 248 V HN 0.550 nan 8.190 nan 0.000 0.451 249 A N -0.309 122.227 122.820 -0.474 0.000 1.933 249 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 249 A C 2.173 179.551 177.584 -0.342 0.000 1.175 249 A CA 1.810 53.461 52.037 -0.643 0.000 0.628 249 A CB -0.436 18.104 19.000 -0.767 0.000 0.814 249 A HN 0.642 nan 8.150 nan 0.000 0.444 250 E N -1.796 118.249 120.200 -0.257 0.000 2.150 250 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 250 E C 1.786 178.301 176.600 -0.141 0.000 0.985 250 E CA 1.142 57.436 56.400 -0.177 0.000 0.814 250 E CB -0.271 29.347 29.700 -0.137 0.000 0.752 250 E HN 0.754 nan 8.360 nan 0.000 0.466 251 Y N -0.062 120.037 120.300 -0.335 0.000 2.224 251 Y HA -0.234 4.315 4.550 -0.001 0.000 0.289 251 Y C 1.220 176.973 175.900 -0.246 0.000 1.146 251 Y CA 1.350 59.253 58.100 -0.328 0.000 1.182 251 Y CB 0.076 38.240 38.460 -0.492 0.000 0.983 251 Y HN 0.068 nan 8.280 nan 0.000 0.524 252 Y N -0.567 119.592 120.300 -0.237 0.000 2.458 252 Y HA 0.108 4.658 4.550 -0.001 0.000 0.256 252 Y C 2.239 177.627 175.900 -0.852 0.000 1.159 252 Y CA -0.129 57.566 58.100 -0.676 0.000 1.261 252 Y CB -1.069 37.124 38.460 -0.445 0.000 1.119 252 Y HN 0.187 nan 8.280 nan 0.000 0.524 253 Q N 1.125 120.727 119.800 -0.332 0.000 2.165 253 Q HA -0.326 4.013 4.340 -0.001 0.000 0.215 253 Q C 0.954 176.796 176.000 -0.263 0.000 1.010 253 Q CA 2.588 58.239 55.803 -0.254 0.000 0.896 253 Q CB -0.079 28.555 28.738 -0.174 0.000 0.956 253 Q HN 0.377 nan 8.270 nan 0.000 0.413 254 D N -1.180 119.046 120.400 -0.290 0.000 2.228 254 D HA -0.162 4.478 4.640 -0.001 0.000 0.203 254 D C 1.076 177.357 176.300 -0.032 0.000 0.988 254 D CA 1.653 55.577 54.000 -0.127 0.000 0.864 254 D CB -0.019 40.777 40.800 -0.007 0.000 0.928 254 D HN 0.633 nan 8.370 nan 0.000 0.469 255 F N -2.754 117.215 119.950 0.031 0.000 2.975 255 F HA 0.301 4.828 4.527 -0.001 0.000 0.366 255 F C 0.129 175.936 175.800 0.012 0.000 1.071 255 F CA -0.902 57.109 58.000 0.020 0.000 1.102 255 F CB -0.114 38.894 39.000 0.014 0.000 1.176 255 F HN -0.276 nan 8.300 nan 0.000 0.545 256 L N 2.991 124.105 121.223 -0.182 0.000 2.499 256 L HA 0.202 4.542 4.340 -0.001 0.000 0.273 256 L C 0.550 177.441 176.870 0.035 0.000 1.195 256 L CA 0.682 55.520 54.840 -0.004 0.000 0.882 256 L CB 0.306 42.331 42.059 -0.056 0.000 1.133 256 L HN 0.211 nan 8.230 nan 0.000 0.483 257 D N 3.067 123.487 120.400 0.032 0.000 2.525 257 D HA 0.146 4.786 4.640 -0.001 0.000 0.248 257 D C -0.371 175.912 176.300 -0.028 0.000 1.000 257 D CA 0.720 54.708 54.000 -0.021 0.000 0.923 257 D CB 0.665 41.400 40.800 -0.107 0.000 1.101 257 D HN 0.298 nan 8.370 nan 0.000 0.493 258 V N 1.414 121.303 119.914 -0.042 0.000 2.638 258 V HA 0.372 4.491 4.120 -0.001 0.000 0.306 258 V C -1.260 174.893 176.094 0.098 0.000 1.052 258 V CA -0.915 61.372 62.300 -0.022 0.000 0.885 258 V CB 2.672 34.379 31.823 -0.193 0.000 0.999 258 V HN -0.075 nan 8.190 nan 0.000 0.424 259 F N 4.407 124.317 119.950 -0.067 0.000 2.520 259 F HA 0.808 5.335 4.527 -0.001 0.000 0.322 259 F C -0.589 175.185 175.800 -0.044 0.000 1.103 259 F CA -0.858 57.110 58.000 -0.053 0.000 0.926 259 F CB 2.023 40.965 39.000 -0.097 0.000 1.154 259 F HN 0.240 nan 8.300 nan 0.000 0.453 260 V N 7.729 127.297 119.914 -0.575 0.000 2.376 260 V HA 0.399 4.519 4.120 -0.001 0.000 0.287 260 V C -0.663 175.074 176.094 -0.595 0.000 1.015 260 V CA -0.583 61.434 62.300 -0.471 0.000 0.834 260 V CB 0.727 32.368 31.823 -0.304 0.000 1.001 260 V HN 0.585 nan 8.190 nan 0.000 0.428 261 F N 0.985 120.575 119.950 -0.600 0.000 2.613 261 F HA 0.708 5.235 4.527 -0.001 0.000 0.342 261 F C 0.068 175.757 175.800 -0.185 0.000 1.066 261 F CA -1.741 56.022 58.000 -0.394 0.000 1.002 261 F CB 0.558 39.425 39.000 -0.222 0.000 1.319 261 F HN 0.371 nan 8.300 nan 0.000 0.495 262 D N 0.585 120.963 120.400 -0.037 0.000 2.368 262 D HA 0.030 4.669 4.640 -0.001 0.000 0.240 262 D C 0.713 176.920 176.300 -0.154 0.000 1.169 262 D CA 0.269 54.212 54.000 -0.094 0.000 0.906 262 D CB 1.161 41.966 40.800 0.007 0.000 1.187 262 D HN 0.786 nan 8.370 nan 0.000 0.435 263 E N 1.657 121.773 120.200 -0.140 0.000 2.106 263 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 263 E C 1.717 178.300 176.600 -0.027 0.000 0.984 263 E CA 0.663 56.991 56.400 -0.119 0.000 0.806 263 E CB 0.058 29.703 29.700 -0.093 0.000 0.750 263 E HN 0.258 nan 8.360 nan 0.000 0.458 264 R N 1.109 121.612 120.500 0.005 0.000 2.371 264 R HA -0.118 4.222 4.340 -0.001 0.000 0.226 264 R C 1.075 177.423 176.300 0.081 0.000 1.132 264 R CA 1.165 57.287 56.100 0.037 0.000 1.027 264 R CB -0.147 30.176 30.300 0.038 0.000 0.848 264 R HN 0.257 nan 8.270 nan 0.000 0.479 265 D N -0.723 119.760 120.400 0.138 0.000 2.338 265 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 265 D C 0.046 176.487 176.300 0.234 0.000 0.967 265 D CA 0.172 54.306 54.000 0.222 0.000 0.896 265 D CB 0.004 41.037 40.800 0.388 0.000 1.028 265 D HN -0.111 nan 8.370 nan 0.000 0.493 266 R N 0.842 121.490 120.500 0.248 0.000 2.865 266 R HA -0.166 4.174 4.340 -0.001 0.000 0.269 266 R C -1.175 175.288 176.300 0.272 0.000 0.915 266 R CA 0.462 56.689 56.100 0.213 0.000 0.715 266 R CB -1.724 28.640 30.300 0.106 0.000 1.735 266 R HN 0.126 nan 8.270 nan 0.000 0.506 267 A N 2.420 125.515 122.820 0.458 0.000 2.311 267 A HA 0.484 4.804 4.320 -0.001 0.000 0.334 267 A C -0.598 177.160 177.584 0.291 0.000 1.139 267 A CA -0.153 52.069 52.037 0.309 0.000 0.830 267 A CB 0.966 20.103 19.000 0.229 0.000 1.234 267 A HN 0.603 nan 8.150 nan 0.000 0.483 268 D N 0.753 121.230 120.400 0.128 0.000 2.451 268 D HA 0.084 4.723 4.640 -0.001 0.000 0.254 268 D C 1.002 177.433 176.300 0.219 0.000 1.204 268 D CA 0.288 54.352 54.000 0.107 0.000 0.896 268 D CB 0.738 41.557 40.800 0.032 0.000 1.136 268 D HN 0.486 nan 8.370 nan 0.000 0.499 269 E N 3.559 123.920 120.200 0.268 0.000 2.347 269 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 269 E C 1.654 178.490 176.600 0.394 0.000 1.008 269 E CA 0.836 57.465 56.400 0.382 0.000 0.852 269 E CB -0.584 29.267 29.700 0.251 0.000 0.783 269 E HN 0.642 nan 8.360 nan 0.000 0.505 270 F N 0.951 120.948 119.950 0.078 0.000 2.206 270 F HA -0.030 4.496 4.527 -0.001 0.000 0.298 270 F C 2.403 178.190 175.800 -0.022 0.000 1.090 270 F CA 0.367 58.381 58.000 0.023 0.000 1.323 270 F CB 0.032 39.031 39.000 -0.000 0.000 1.028 270 F HN 0.209 nan 8.300 nan 0.000 0.492 271 A N 0.500 123.378 122.820 0.096 0.000 1.883 271 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 271 A C 1.869 179.337 177.584 -0.195 0.000 1.186 271 A CA 1.586 53.535 52.037 -0.146 0.000 0.624 271 A CB -1.365 17.426 19.000 -0.347 0.000 0.822 271 A HN 0.368 nan 8.150 nan 0.000 0.444 272 F N 0.079 120.032 119.950 0.005 0.000 2.146 272 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 272 F C 2.598 178.393 175.800 -0.008 0.000 1.096 272 F CA 1.323 59.312 58.000 -0.019 0.000 1.275 272 F CB -0.162 38.867 39.000 0.048 0.000 1.008 272 F HN 0.164 nan 8.300 nan 0.000 0.480 273 E N 0.430 120.748 120.200 0.197 0.000 2.118 273 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 273 E C 2.247 178.841 176.600 -0.011 0.000 0.992 273 E CA 1.065 57.507 56.400 0.070 0.000 0.804 273 E CB -0.385 29.343 29.700 0.047 0.000 0.741 273 E HN 0.424 nan 8.360 nan 0.000 0.458 274 R N 0.101 120.572 120.500 -0.049 0.000 2.120 274 R HA -0.010 4.330 4.340 -0.001 0.000 0.234 274 R C 2.418 178.680 176.300 -0.063 0.000 1.123 274 R CA 0.611 56.658 56.100 -0.088 0.000 0.975 274 R CB -0.155 30.078 30.300 -0.112 0.000 0.866 274 R HN 0.142 nan 8.270 nan 0.000 0.446 275 L N -0.604 120.592 121.223 -0.046 0.000 2.478 275 L HA 0.092 4.431 4.340 -0.001 0.000 0.223 275 L C 0.835 177.696 176.870 -0.016 0.000 1.140 275 L CA 0.522 55.333 54.840 -0.049 0.000 0.842 275 L CB 0.058 42.081 42.059 -0.061 0.000 0.953 275 L HN 0.460 nan 8.230 nan 0.000 0.452 276 G N 0.695 109.505 108.800 0.016 0.000 2.303 276 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 276 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 276 G C -0.137 174.822 174.900 0.097 0.000 1.106 276 G CA -0.117 45.010 45.100 0.044 0.000 0.900 276 G HN 0.458 nan 8.290 nan 0.000 0.495 277 C N -1.433 117.956 119.300 0.150 0.000 3.006 277 C HA 0.708 5.168 4.460 -0.001 0.000 0.359 277 C C -0.109 175.058 174.990 0.295 0.000 1.103 277 C CA -1.762 57.389 59.018 0.223 0.000 1.286 277 C CB 0.575 28.394 27.740 0.132 0.000 1.694 277 C HN 0.556 nan 8.230 nan 0.000 0.511 278 H N 1.946 121.059 119.070 0.073 0.000 2.803 278 H HA 0.621 5.176 4.556 -0.001 0.000 0.330 278 H C 0.608 175.973 175.328 0.062 0.000 1.057 278 H CA 1.348 57.441 56.048 0.075 0.000 1.458 278 H CB 0.869 30.659 29.762 0.046 0.000 1.470 278 H HN 1.125 nan 8.280 nan 0.000 0.560 279 A N 2.393 125.307 122.820 0.157 0.000 2.380 279 A HA 0.763 5.083 4.320 -0.001 0.000 0.315 279 A C -0.498 177.114 177.584 0.046 0.000 1.101 279 A CA -0.297 51.776 52.037 0.059 0.000 0.771 279 A CB 1.182 20.035 19.000 -0.245 0.000 1.287 279 A HN 0.789 nan 8.150 nan 0.000 0.436 280 S N 0.883 116.544 115.700 -0.065 0.000 2.570 280 S HA 0.790 5.259 4.470 -0.001 0.000 0.270 280 S C -0.800 173.508 174.600 -0.486 0.000 1.149 280 S CA -0.952 57.134 58.200 -0.190 0.000 0.837 280 S CB 1.382 64.508 63.200 -0.125 0.000 1.124 280 S HN 0.813 nan 8.310 nan 0.000 0.465 281 R N 0.133 120.323 120.500 -0.517 0.000 2.758 281 R HA 0.963 5.302 4.340 -0.001 0.000 0.265 281 R C -0.400 175.687 176.300 -0.355 0.000 1.016 281 R CA -0.632 55.080 56.100 -0.647 0.000 1.040 281 R CB 1.933 31.834 30.300 -0.664 0.000 1.152 281 R HN 1.078 nan 8.270 nan 0.000 0.503 282 A N 0.465 123.099 122.820 -0.309 0.000 2.515 282 A HA 0.209 4.529 4.320 -0.001 0.000 0.292 282 A C -1.889 175.603 177.584 -0.152 0.000 1.065 282 A CA -0.778 51.145 52.037 -0.190 0.000 0.641 282 A CB 1.322 20.223 19.000 -0.166 0.000 1.306 282 A HN 0.614 nan 8.150 nan 0.000 0.441 283 D N 1.291 121.629 120.400 -0.104 0.000 2.374 283 D HA 0.348 4.988 4.640 -0.001 0.000 0.240 283 D C 1.369 177.625 176.300 -0.073 0.000 1.229 283 D CA 0.792 54.747 54.000 -0.076 0.000 0.895 283 D CB 0.636 41.404 40.800 -0.054 0.000 1.046 283 D HN 0.602 nan 8.370 nan 0.000 0.498 284 T N 1.283 115.794 114.554 -0.073 0.000 3.169 284 T HA 0.139 4.489 4.350 -0.001 0.000 0.250 284 T C 1.194 175.865 174.700 -0.049 0.000 1.111 284 T CA -0.342 61.718 62.100 -0.066 0.000 1.010 284 T CB -0.012 68.815 68.868 -0.068 0.000 0.984 284 T HN 0.273 nan 8.240 nan 0.000 0.537 288 S N -0.634 115.088 115.700 0.036 0.000 2.636 288 S HA 0.525 4.994 4.470 -0.001 0.000 0.266 288 S C 0.649 175.284 174.600 0.057 0.000 1.147 288 S CA 0.057 58.292 58.200 0.059 0.000 0.815 288 S CB 0.928 64.151 63.200 0.039 0.000 1.119 288 S HN -0.007 nan 8.310 nan 0.000 0.470 289 T N 1.212 115.809 114.554 0.072 0.000 2.746 289 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 289 T C 1.536 176.254 174.700 0.030 0.000 1.039 289 T CA 1.675 63.814 62.100 0.064 0.000 1.142 289 T CB -0.485 68.417 68.868 0.058 0.000 0.866 289 T HN 0.610 nan 8.240 nan 0.000 0.444 290 E N 1.075 121.288 120.200 0.021 0.000 2.085 290 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 290 E C 2.371 178.972 176.600 0.002 0.000 0.994 290 E CA 0.954 57.359 56.400 0.009 0.000 0.801 290 E CB -0.098 29.606 29.700 0.006 0.000 0.743 290 E HN 0.280 nan 8.360 nan 0.000 0.453 291 K N 0.343 120.743 120.400 0.000 0.000 2.097 291 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 291 K C 2.260 178.849 176.600 -0.020 0.000 1.049 291 K CA 0.726 57.006 56.287 -0.012 0.000 0.933 291 K CB -0.394 32.098 32.500 -0.013 0.000 0.717 291 K HN -0.017 nan 8.250 nan 0.000 0.442 292 S N 1.122 116.812 115.700 -0.017 0.000 2.368 292 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 292 S C 1.953 176.544 174.600 -0.014 0.000 1.029 292 S CA 1.233 59.417 58.200 -0.027 0.000 0.988 292 S CB -0.046 63.139 63.200 -0.026 0.000 0.838 292 S HN 0.337 nan 8.310 nan 0.000 0.462 293 K N 1.326 121.724 120.400 -0.004 0.000 2.026 293 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 293 K C 2.010 178.607 176.600 -0.005 0.000 1.048 293 K CA 1.487 57.774 56.287 -0.000 0.000 0.929 293 K CB -0.117 32.385 32.500 0.003 0.000 0.713 293 K HN 0.340 nan 8.250 nan 0.000 0.439 294 E N 0.341 120.535 120.200 -0.011 0.000 2.085 294 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 294 E C 1.961 178.547 176.600 -0.024 0.000 0.994 294 E CA 1.282 57.672 56.400 -0.017 0.000 0.801 294 E CB -0.100 29.588 29.700 -0.020 0.000 0.743 294 E HN 0.210 nan 8.360 nan 0.000 0.453 295 L N 0.580 121.785 121.223 -0.030 0.000 2.093 295 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 295 L C 2.108 178.964 176.870 -0.024 0.000 1.085 295 L CA 1.763 56.579 54.840 -0.040 0.000 0.755 295 L CB -0.454 41.576 42.059 -0.049 0.000 0.904 295 L HN 0.031 nan 8.230 nan 0.000 0.435 296 A N -0.716 122.098 122.820 -0.009 0.000 1.933 296 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 296 A C 2.124 179.720 177.584 0.021 0.000 1.175 296 A CA 1.678 53.723 52.037 0.013 0.000 0.628 296 A CB -0.534 18.477 19.000 0.018 0.000 0.814 296 A HN 0.617 nan 8.150 nan 0.000 0.444 297 E N -0.225 119.980 120.200 0.008 0.000 2.077 297 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 297 E C 1.836 178.440 176.600 0.007 0.000 0.989 297 E CA 1.249 57.656 56.400 0.011 0.000 0.800 297 E CB -0.316 29.385 29.700 0.002 0.000 0.746 297 E HN 0.697 nan 8.360 nan 0.000 0.452 298 I N 0.830 121.392 120.570 -0.013 0.000 2.286 298 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 298 I C 2.341 178.441 176.117 -0.028 0.000 1.115 298 I CA 0.687 61.968 61.300 -0.031 0.000 1.392 298 I CB -0.146 37.818 38.000 -0.060 0.000 1.065 298 I HN -0.013 nan 8.210 nan 0.000 0.418 299 V N 0.263 120.171 119.914 -0.010 0.000 2.307 299 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 299 V C 2.420 178.581 176.094 0.112 0.000 1.045 299 V CA 1.509 63.814 62.300 0.010 0.000 1.024 299 V CB -0.257 31.596 31.823 0.051 0.000 0.651 299 V HN 0.229 nan 8.190 nan 0.000 0.449 300 V N -0.155 119.841 119.914 0.135 0.000 2.407 300 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 300 V C 2.478 178.660 176.094 0.146 0.000 1.055 300 V CA 2.220 64.632 62.300 0.186 0.000 1.049 300 V CB -0.654 31.225 31.823 0.094 0.000 0.662 300 V HN 0.603 nan 8.190 nan 0.000 0.455 301 Q N 0.865 120.704 119.800 0.066 0.000 2.124 301 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 301 Q C 2.102 178.113 176.000 0.019 0.000 0.977 301 Q CA 2.240 58.065 55.803 0.037 0.000 0.850 301 Q CB -0.621 28.121 28.738 0.008 0.000 0.901 301 Q HN 0.581 nan 8.270 nan 0.000 0.429 302 A N -0.661 122.138 122.820 -0.036 0.000 1.940 302 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 302 A C 1.830 179.312 177.584 -0.170 0.000 1.176 302 A CA 1.467 53.419 52.037 -0.141 0.000 0.631 302 A CB -0.873 17.970 19.000 -0.263 0.000 0.814 302 A HN 0.479 nan 8.150 nan 0.000 0.446 303 F N -0.329 119.592 119.950 -0.049 0.000 2.259 303 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 303 F C 2.046 177.831 175.800 -0.024 0.000 1.088 303 F CA 0.985 58.948 58.000 -0.062 0.000 1.358 303 F CB -0.287 38.676 39.000 -0.061 0.000 1.040 303 F HN 0.093 nan 8.300 nan 0.000 0.505 304 L N -0.556 120.770 121.223 0.172 0.000 2.072 304 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 304 L C 2.294 179.225 176.870 0.102 0.000 1.079 304 L CA 1.293 56.203 54.840 0.117 0.000 0.752 304 L CB -0.598 41.510 42.059 0.081 0.000 0.906 304 L HN 0.089 nan 8.230 nan 0.000 0.436 305 E N -1.470 118.773 120.200 0.073 0.000 2.110 305 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 305 E C 0.222 176.897 176.600 0.125 0.000 0.988 305 E CA 0.673 57.114 56.400 0.069 0.000 0.804 305 E CB 0.018 29.741 29.700 0.039 0.000 0.745 305 E HN 0.293 nan 8.360 nan 0.000 0.458 306 H N 0.000 119.042 119.070 -0.046 0.000 2.539 306 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 306 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 306 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496