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 3iss_1_J DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT KLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDV DATA SEQUENCE DTSMKLLSQL GAKVERDGSV HIDARDVNVF CAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGCTIGAR PVDLHISGLE QLGATIKLEE GYVKASVDGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM CAATLAEGTT IIENAAREPE IVDTANFLIT DATA SEQUENCE LGAKISGQGT DRIVIEGVER LGGGVYRVLP DRIETGTFLV AAAISRGKII DATA SEQUENCE CRNAQPDTLD AVLAKLRDAG ADIEVGEDWI SLDMHGKRPK AVNVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GFITETVFEN RFMHVPELSR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 2.687 123.072 120.400 -0.025 0.000 2.400 2 D HA 0.380 5.020 4.640 0.000 0.000 0.238 2 D C 0.093 176.322 176.300 -0.118 0.000 1.157 2 D CA 0.717 54.673 54.000 -0.073 0.000 0.889 2 D CB 1.134 41.869 40.800 -0.108 0.000 1.199 2 D HN 0.310 nan 8.370 nan 0.000 0.436 3 K N 0.347 120.666 120.400 -0.136 0.000 2.482 3 K HA 0.463 4.783 4.320 0.000 0.000 0.257 3 K C -1.072 175.453 176.600 -0.125 0.000 0.969 3 K CA -0.834 55.373 56.287 -0.133 0.000 0.842 3 K CB 1.592 34.079 32.500 -0.021 0.000 1.359 3 K HN 0.135 nan 8.250 nan 0.000 0.441 4 F N 1.630 121.587 119.950 0.012 0.000 2.415 4 F HA 0.385 4.912 4.527 0.000 0.000 0.348 4 F C 0.460 176.262 175.800 0.004 0.000 1.119 4 F CA -0.851 57.152 58.000 0.005 0.000 1.069 4 F CB 1.307 40.304 39.000 -0.004 0.000 1.124 4 F HN 0.266 nan 8.300 nan 0.000 0.472 5 R N 3.282 123.911 120.500 0.216 0.000 2.265 5 R HA 0.727 5.067 4.340 0.000 0.000 0.319 5 R C -1.843 174.500 176.300 0.071 0.000 1.006 5 R CA -0.314 55.853 56.100 0.112 0.000 0.880 5 R CB 1.013 31.359 30.300 0.076 0.000 1.077 5 R HN 0.507 nan 8.270 nan 0.000 0.454 6 V N 4.415 124.355 119.914 0.043 0.000 2.656 6 V HA 0.341 4.461 4.120 0.000 0.000 0.307 6 V C -0.651 175.444 176.094 0.001 0.000 1.051 6 V CA -0.911 61.391 62.300 0.003 0.000 0.893 6 V CB 1.966 33.781 31.823 -0.013 0.000 0.999 6 V HN 0.747 nan 8.190 nan 0.000 0.426 7 Q N 2.417 122.211 119.800 -0.009 0.000 2.331 7 Q HA 0.706 5.046 4.340 0.000 0.000 0.267 7 Q C -0.003 175.989 176.000 -0.013 0.000 1.006 7 Q CA -0.223 55.576 55.803 -0.007 0.000 0.818 7 Q CB 2.657 31.392 28.738 -0.005 0.000 1.276 7 Q HN 0.999 nan 8.270 nan 0.000 0.450 8 G N 2.385 111.179 108.800 -0.010 0.000 2.949 8 G HA2 0.708 4.668 3.960 0.000 0.000 0.285 8 G HA3 0.708 4.668 3.960 0.000 0.000 0.285 8 G C -2.861 172.034 174.900 -0.009 0.000 1.395 8 G CA -1.138 43.954 45.100 -0.013 0.000 0.901 8 G HN 0.291 nan 8.290 nan 0.000 0.519 9 P HA 0.417 nan 4.420 nan 0.000 0.276 9 P C -0.775 176.517 177.300 -0.014 0.000 1.244 9 P CA 0.031 63.124 63.100 -0.013 0.000 0.801 9 P CB 1.873 33.567 31.700 -0.011 0.000 1.006 10 T N -0.061 114.483 114.554 -0.017 0.000 3.041 10 T HA 0.300 4.650 4.350 0.000 0.000 0.321 10 T C -1.182 173.508 174.700 -0.018 0.000 1.184 10 T CA -0.751 61.339 62.100 -0.017 0.000 1.050 10 T CB 0.928 69.783 68.868 -0.021 0.000 1.159 10 T HN 0.408 nan 8.240 nan 0.000 0.469 11 K N 5.369 125.759 120.400 -0.016 0.000 2.253 11 K HA 0.549 4.869 4.320 0.000 0.000 0.277 11 K C -0.578 176.012 176.600 -0.016 0.000 1.053 11 K CA -0.597 55.681 56.287 -0.015 0.000 0.892 11 K CB 0.293 32.786 32.500 -0.013 0.000 1.102 11 K HN 0.511 nan 8.250 nan 0.000 0.469 12 L N 6.135 127.350 121.223 -0.014 0.000 2.313 12 L HA 0.228 4.568 4.340 0.000 0.000 0.282 12 L C -0.025 176.838 176.870 -0.012 0.000 1.092 12 L CA -0.098 54.737 54.840 -0.008 0.000 0.831 12 L CB 0.523 42.587 42.059 0.008 0.000 1.159 12 L HN 0.770 nan 8.230 nan 0.000 0.442 13 Q N 2.661 122.449 119.800 -0.020 0.000 2.482 13 Q HA 0.852 5.192 4.340 0.000 0.000 0.286 13 Q C -0.301 175.676 176.000 -0.038 0.000 1.007 13 Q CA -0.572 55.215 55.803 -0.027 0.000 0.801 13 Q CB 2.741 31.462 28.738 -0.028 0.000 1.455 13 Q HN 0.644 nan 8.270 nan 0.000 0.398 14 G N 0.770 109.544 108.800 -0.044 0.000 2.301 14 G HA2 0.040 4.000 3.960 0.000 0.000 0.194 14 G HA3 0.040 4.000 3.960 0.000 0.000 0.194 14 G C -1.482 173.379 174.900 -0.066 0.000 1.266 14 G CA -0.038 45.029 45.100 -0.056 0.000 1.210 14 G HN 1.105 nan 8.290 nan 0.000 0.524 15 E N -1.973 118.177 120.200 -0.084 0.000 2.433 15 E HA 0.776 5.126 4.350 0.000 0.000 0.273 15 E C -1.515 174.996 176.600 -0.148 0.000 0.950 15 E CA -0.992 55.350 56.400 -0.097 0.000 0.796 15 E CB 2.676 32.326 29.700 -0.083 0.000 1.330 15 E HN 1.554 nan 8.360 nan 0.000 0.455 16 V N 0.379 120.191 119.914 -0.170 0.000 2.932 16 V HA 0.450 4.570 4.120 0.000 0.000 0.307 16 V C -1.444 174.551 176.094 -0.165 0.000 1.147 16 V CA -0.294 61.849 62.300 -0.262 0.000 0.951 16 V CB 2.510 33.989 31.823 -0.573 0.000 1.031 16 V HN 0.883 nan 8.190 nan 0.000 0.426 17 T N 7.401 121.872 114.554 -0.138 0.000 2.767 17 T HA 0.528 4.878 4.350 0.000 0.000 0.288 17 T C -0.175 174.502 174.700 -0.038 0.000 0.963 17 T CA -0.237 61.825 62.100 -0.063 0.000 1.019 17 T CB 0.605 69.449 68.868 -0.040 0.000 0.923 17 T HN 0.463 nan 8.240 nan 0.000 0.468 18 I N 3.338 123.913 120.570 0.009 0.000 2.496 18 I HA 0.171 4.341 4.170 0.000 0.000 0.285 18 I C 1.146 177.294 176.117 0.052 0.000 1.080 18 I CA -0.066 61.269 61.300 0.057 0.000 1.404 18 I CB 0.371 38.417 38.000 0.077 0.000 1.403 18 I HN 0.566 nan 8.210 nan 0.000 0.539 19 S N 4.152 119.896 115.700 0.074 0.000 2.624 19 S HA 0.463 4.933 4.470 0.000 0.000 0.263 19 S C 0.709 175.330 174.600 0.037 0.000 1.287 19 S CA -0.568 57.664 58.200 0.053 0.000 0.990 19 S CB 1.080 64.321 63.200 0.069 0.000 0.950 19 S HN 0.848 nan 8.310 nan 0.000 0.561 20 G N 0.133 108.944 108.800 0.019 0.000 2.554 20 G HA2 0.436 4.396 3.960 0.000 0.000 0.238 20 G HA3 0.436 4.396 3.960 0.000 0.000 0.238 20 G C -0.056 174.846 174.900 0.004 0.000 1.259 20 G CA -0.395 44.709 45.100 0.006 0.000 0.843 20 G HN 0.915 nan 8.290 nan 0.000 0.582 21 A N 1.489 124.308 122.820 -0.001 0.000 2.476 21 A HA 0.227 4.547 4.320 0.000 0.000 0.275 21 A C 1.677 179.254 177.584 -0.012 0.000 1.133 21 A CA 0.256 52.287 52.037 -0.009 0.000 0.797 21 A CB 0.155 19.149 19.000 -0.010 0.000 1.081 21 A HN 0.915 nan 8.150 nan 0.000 0.510 22 K N 2.565 122.952 120.400 -0.022 0.000 2.059 22 K HA -0.222 4.098 4.320 0.000 0.000 0.212 22 K C 0.646 177.261 176.600 0.024 0.000 1.050 22 K CA 2.153 58.432 56.287 -0.013 0.000 0.927 22 K CB -0.094 32.376 32.500 -0.049 0.000 0.714 22 K HN 0.716 nan 8.250 nan 0.000 0.447 23 N N -0.205 118.512 118.700 0.028 0.000 2.461 23 N HA 0.031 4.771 4.740 0.000 0.000 0.188 23 N C 0.754 176.298 175.510 0.058 0.000 1.134 23 N CA 0.712 53.814 53.050 0.088 0.000 0.878 23 N CB 0.638 39.179 38.487 0.090 0.000 0.972 23 N HN 0.347 nan 8.380 nan 0.000 0.456 24 A N 0.199 123.023 122.820 0.006 0.000 1.944 24 A HA 0.386 4.706 4.320 0.000 0.000 0.207 24 A C 2.213 179.753 177.584 -0.073 0.000 1.265 24 A CA 0.834 52.848 52.037 -0.038 0.000 0.712 24 A CB -0.592 18.396 19.000 -0.019 0.000 0.915 24 A HN 0.173 nan 8.150 nan 0.000 0.470 25 A N 0.102 122.893 122.820 -0.047 0.000 1.903 25 A HA -0.151 4.169 4.320 0.000 0.000 0.219 25 A C 2.054 179.594 177.584 -0.073 0.000 1.191 25 A CA 1.980 53.971 52.037 -0.076 0.000 0.638 25 A CB -0.713 18.261 19.000 -0.045 0.000 0.823 25 A HN 0.403 nan 8.150 nan 0.000 0.451 26 L N -0.127 121.120 121.223 0.039 0.000 1.994 26 L HA -0.083 4.257 4.340 0.000 0.000 0.208 26 L C -0.447 176.545 176.870 0.204 0.000 1.071 26 L CA 2.554 57.511 54.840 0.195 0.000 0.745 26 L CB -1.264 41.039 42.059 0.406 0.000 0.892 26 L HN 0.238 nan 8.230 nan 0.000 0.431 27 P HA -0.102 nan 4.420 nan 0.000 0.219 27 P C 2.044 179.172 177.300 -0.287 0.000 1.150 27 P CA 1.379 64.159 63.100 -0.533 0.000 0.814 27 P CB 0.070 31.263 31.700 -0.844 0.000 0.787 28 I N -1.368 119.018 120.570 -0.305 0.000 2.202 28 I HA -0.222 3.948 4.170 0.000 0.000 0.242 28 I C 2.045 177.904 176.117 -0.429 0.000 1.091 28 I CA 1.125 62.122 61.300 -0.505 0.000 1.368 28 I CB -0.718 36.845 38.000 -0.728 0.000 1.058 28 I HN -0.134 nan 8.210 nan 0.000 0.410 29 L N -0.127 120.902 121.223 -0.323 0.000 2.081 29 L HA -0.236 4.104 4.340 0.000 0.000 0.212 29 L C 2.156 178.856 176.870 -0.285 0.000 1.080 29 L CA 2.125 56.771 54.840 -0.323 0.000 0.754 29 L CB -0.833 40.989 42.059 -0.394 0.000 0.893 29 L HN 0.117 nan 8.230 nan 0.000 0.433 30 F N -1.369 118.554 119.950 -0.044 0.000 2.416 30 F HA 0.029 4.556 4.527 0.000 0.000 0.296 30 F C 2.333 178.151 175.800 0.029 0.000 1.099 30 F CA 0.723 58.740 58.000 0.029 0.000 1.427 30 F CB -0.827 38.228 39.000 0.092 0.000 1.079 30 F HN 0.019 nan 8.300 nan 0.000 0.536 31 A N 0.043 122.944 122.820 0.134 0.000 2.015 31 A HA 0.031 4.351 4.320 0.000 0.000 0.219 31 A C 2.380 180.109 177.584 0.241 0.000 1.163 31 A CA 1.265 53.401 52.037 0.165 0.000 0.646 31 A CB -1.075 18.034 19.000 0.181 0.000 0.806 31 A HN 0.258 nan 8.150 nan 0.000 0.448 32 A N 0.006 122.955 122.820 0.216 0.000 2.024 32 A HA -0.074 4.246 4.320 0.000 0.000 0.220 32 A C 1.959 179.645 177.584 0.169 0.000 1.164 32 A CA 1.334 53.507 52.037 0.227 0.000 0.643 32 A CB -0.618 18.459 19.000 0.128 0.000 0.806 32 A HN 0.501 nan 8.150 nan 0.000 0.451 33 L N -0.823 120.505 121.223 0.175 0.000 2.349 33 L HA -0.167 4.173 4.340 0.000 0.000 0.220 33 L C 2.087 179.084 176.870 0.212 0.000 1.130 33 L CA 0.649 55.619 54.840 0.217 0.000 0.791 33 L CB -0.395 41.826 42.059 0.269 0.000 0.918 33 L HN 0.420 nan 8.230 nan 0.000 0.444 34 L N -0.642 120.669 121.223 0.147 0.000 2.341 34 L HA 0.099 4.439 4.340 0.000 0.000 0.214 34 L C 1.431 178.320 176.870 0.032 0.000 1.115 34 L CA -0.290 54.592 54.840 0.070 0.000 0.820 34 L CB -0.322 41.762 42.059 0.041 0.000 0.944 34 L HN 0.124 nan 8.230 nan 0.000 0.452 35 A N 0.360 123.216 122.820 0.059 0.000 2.440 35 A HA 0.128 4.448 4.320 0.000 0.000 0.251 35 A C 0.828 178.435 177.584 0.039 0.000 1.089 35 A CA -0.134 51.920 52.037 0.029 0.000 0.779 35 A CB 0.224 19.253 19.000 0.049 0.000 1.022 35 A HN 0.329 nan 8.150 nan 0.000 0.492 36 E N 0.558 120.765 120.200 0.011 0.000 2.489 36 E HA 0.056 4.406 4.350 0.000 0.000 0.204 36 E C -0.364 176.251 176.600 0.025 0.000 1.006 36 E CA 0.071 56.482 56.400 0.019 0.000 0.936 36 E CB 0.465 30.161 29.700 -0.007 0.000 1.002 36 E HN 0.670 nan 8.360 nan 0.000 0.488 37 E N 0.763 120.976 120.200 0.022 0.000 2.263 37 E HA 0.365 4.715 4.350 0.000 0.000 0.264 37 E C -2.550 174.078 176.600 0.047 0.000 0.923 37 E CA -2.855 53.562 56.400 0.029 0.000 0.802 37 E CB 0.761 30.471 29.700 0.016 0.000 1.228 37 E HN -0.167 nan 8.360 nan 0.000 0.417 38 P HA 0.065 nan 4.420 nan 0.000 0.268 38 P C -0.657 176.701 177.300 0.096 0.000 1.208 38 P CA -0.072 63.075 63.100 0.079 0.000 0.777 38 P CB 0.575 32.320 31.700 0.075 0.000 0.875 39 V N 1.342 121.331 119.914 0.126 0.000 2.925 39 V HA 0.403 4.523 4.120 0.000 0.000 0.311 39 V C -1.045 175.129 176.094 0.133 0.000 1.104 39 V CA -0.680 61.709 62.300 0.148 0.000 0.954 39 V CB 2.057 34.001 31.823 0.203 0.000 1.022 39 V HN 0.547 nan 8.190 nan 0.000 0.427 40 E N 4.515 124.777 120.200 0.104 0.000 2.191 40 E HA 0.523 4.873 4.350 0.000 0.000 0.263 40 E C -1.728 174.858 176.600 -0.025 0.000 0.881 40 E CA -0.683 55.680 56.400 -0.060 0.000 0.757 40 E CB 1.660 31.309 29.700 -0.084 0.000 1.147 40 E HN 0.592 nan 8.360 nan 0.000 0.414 41 I N 4.040 124.549 120.570 -0.100 0.000 2.321 41 I HA 0.165 4.335 4.170 0.000 0.000 0.291 41 I C 0.188 176.251 176.117 -0.090 0.000 0.998 41 I CA -0.171 61.093 61.300 -0.060 0.000 1.227 41 I CB 1.540 39.462 38.000 -0.130 0.000 1.368 41 I HN 0.458 nan 8.210 nan 0.000 0.466 42 Q N 3.876 123.649 119.800 -0.046 0.000 2.215 42 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 42 Q C 0.271 176.243 176.000 -0.047 0.000 0.972 42 Q CA -0.782 54.986 55.803 -0.058 0.000 0.889 42 Q CB 0.901 29.608 28.738 -0.052 0.000 1.281 42 Q HN 0.554 nan 8.270 nan 0.000 0.456 43 N N -0.343 118.333 118.700 -0.041 0.000 2.754 43 N HA -0.158 4.582 4.740 0.000 0.000 0.248 43 N C -1.681 173.814 175.510 -0.024 0.000 1.093 43 N CA 0.275 53.308 53.050 -0.028 0.000 0.699 43 N CB -0.961 37.507 38.487 -0.031 0.000 1.016 43 N HN 0.319 nan 8.380 nan 0.000 0.552 44 V N 1.819 121.714 119.914 -0.031 0.000 2.461 44 V HA 0.398 4.518 4.120 0.000 0.000 0.275 44 V C -1.457 174.630 176.094 -0.012 0.000 1.047 44 V CA -1.032 61.251 62.300 -0.030 0.000 0.955 44 V CB 1.313 33.107 31.823 -0.049 0.000 0.988 44 V HN 0.188 nan 8.190 nan 0.000 0.471 45 P HA 0.181 nan 4.420 nan 0.000 0.272 45 P C -0.774 176.536 177.300 0.016 0.000 1.223 45 P CA -0.501 62.608 63.100 0.014 0.000 0.784 45 P CB 0.845 32.555 31.700 0.016 0.000 0.923 46 K N 2.513 122.931 120.400 0.030 0.000 2.184 46 K HA 0.363 4.683 4.320 0.000 0.000 0.259 46 K C -0.246 176.380 176.600 0.044 0.000 1.119 46 K CA -0.110 56.196 56.287 0.032 0.000 0.991 46 K CB -0.250 32.272 32.500 0.036 0.000 1.522 46 K HN 0.410 nan 8.250 nan 0.000 0.405 47 L N 1.658 122.902 121.223 0.036 0.000 2.354 47 L HA 0.328 4.668 4.340 0.000 0.000 0.264 47 L C 1.112 178.004 176.870 0.038 0.000 1.008 47 L CA -0.928 53.937 54.840 0.043 0.000 0.819 47 L CB 1.728 43.804 42.059 0.028 0.000 1.339 47 L HN 0.257 nan 8.230 nan 0.000 0.420 48 K N 0.731 121.158 120.400 0.046 0.000 2.103 48 K HA -0.167 4.153 4.320 0.000 0.000 0.207 48 K C 1.200 177.823 176.600 0.039 0.000 1.048 48 K CA 1.595 57.906 56.287 0.041 0.000 0.930 48 K CB 0.060 32.591 32.500 0.050 0.000 0.716 48 K HN 0.539 nan 8.250 nan 0.000 0.444 49 D N -0.553 119.873 120.400 0.043 0.000 2.182 49 D HA -0.130 4.510 4.640 0.000 0.000 0.201 49 D C 1.695 178.026 176.300 0.052 0.000 0.986 49 D CA 0.908 54.941 54.000 0.054 0.000 0.847 49 D CB 0.004 40.837 40.800 0.056 0.000 0.942 49 D HN 0.010 nan 8.370 nan 0.000 0.467 50 V N 1.097 121.028 119.914 0.028 0.000 2.323 50 V HA -0.196 3.924 4.120 0.000 0.000 0.244 50 V C 1.790 177.879 176.094 -0.009 0.000 1.041 50 V CA 1.567 63.867 62.300 0.001 0.000 1.025 50 V CB -0.358 31.459 31.823 -0.010 0.000 0.656 50 V HN 0.087 nan 8.190 nan 0.000 0.451 51 D N 0.226 120.629 120.400 0.005 0.000 2.106 51 D HA -0.177 4.463 4.640 0.000 0.000 0.191 51 D C 2.263 178.566 176.300 0.006 0.000 0.997 51 D CA 2.125 56.127 54.000 0.003 0.000 0.834 51 D CB -0.722 40.084 40.800 0.010 0.000 0.956 51 D HN 0.376 nan 8.370 nan 0.000 0.448 52 T N 0.440 115.007 114.554 0.023 0.000 2.699 52 T HA -0.132 4.218 4.350 0.000 0.000 0.268 52 T C 2.185 176.917 174.700 0.053 0.000 1.036 52 T CA 1.586 63.709 62.100 0.039 0.000 1.147 52 T CB -0.303 68.597 68.868 0.054 0.000 0.862 52 T HN 0.053 nan 8.240 nan 0.000 0.446 53 S N 1.118 116.841 115.700 0.039 0.000 2.356 53 S HA -0.015 4.455 4.470 0.000 0.000 0.223 53 S C 2.135 176.656 174.600 -0.131 0.000 1.032 53 S CA 1.153 59.323 58.200 -0.051 0.000 1.005 53 S CB -0.367 62.721 63.200 -0.187 0.000 0.867 53 S HN 0.430 nan 8.310 nan 0.000 0.449 54 M N 1.085 120.628 119.600 -0.094 0.000 2.086 54 M HA -0.160 4.320 4.480 0.000 0.000 0.261 54 M C 2.265 178.541 176.300 -0.039 0.000 1.067 54 M CA 1.569 56.822 55.300 -0.078 0.000 1.116 54 M CB -0.483 32.087 32.600 -0.050 0.000 1.348 54 M HN 0.191 nan 8.290 nan 0.000 0.407 55 K N 1.000 121.391 120.400 -0.015 0.000 2.074 55 K HA -0.226 4.094 4.320 0.000 0.000 0.209 55 K C 1.747 178.355 176.600 0.014 0.000 1.048 55 K CA 1.547 57.835 56.287 0.002 0.000 0.926 55 K CB -0.483 32.023 32.500 0.010 0.000 0.713 55 K HN 0.179 nan 8.250 nan 0.000 0.444 56 L N 0.417 121.662 121.223 0.037 0.000 2.027 56 L HA -0.036 4.304 4.340 0.000 0.000 0.206 56 L C 1.917 178.817 176.870 0.050 0.000 1.074 56 L CA 1.487 56.373 54.840 0.077 0.000 0.745 56 L CB -0.760 41.411 42.059 0.187 0.000 0.898 56 L HN 0.246 nan 8.230 nan 0.000 0.433 57 L N -0.438 120.785 121.223 0.001 0.000 1.989 57 L HA -0.231 4.109 4.340 0.000 0.000 0.211 57 L C 2.904 179.767 176.870 -0.012 0.000 1.071 57 L CA 2.170 57.000 54.840 -0.017 0.000 0.749 57 L CB -1.407 40.602 42.059 -0.083 0.000 0.890 57 L HN 0.517 nan 8.230 nan 0.000 0.431 58 S N -1.206 114.483 115.700 -0.018 0.000 2.365 58 S HA -0.329 4.141 4.470 0.000 0.000 0.225 58 S C 2.082 176.667 174.600 -0.026 0.000 1.039 58 S CA 1.851 60.040 58.200 -0.018 0.000 1.033 58 S CB -0.297 62.895 63.200 -0.015 0.000 0.887 58 S HN 0.548 nan 8.310 nan 0.000 0.447 59 Q N -0.184 119.606 119.800 -0.017 0.000 2.234 59 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 59 Q C 1.979 177.945 176.000 -0.058 0.000 0.980 59 Q CA 1.361 57.149 55.803 -0.026 0.000 0.869 59 Q CB -0.169 28.567 28.738 -0.003 0.000 0.912 59 Q HN 0.615 nan 8.270 nan 0.000 0.436 60 L N -1.790 119.399 121.223 -0.056 0.000 2.478 60 L HA 0.088 4.428 4.340 0.000 0.000 0.223 60 L C 1.258 178.025 176.870 -0.172 0.000 1.140 60 L CA 0.685 55.455 54.840 -0.118 0.000 0.842 60 L CB 0.199 42.224 42.059 -0.057 0.000 0.953 60 L HN 0.516 nan 8.230 nan 0.000 0.452 61 G N -0.707 108.030 108.800 -0.105 0.000 2.175 61 G HA2 -0.142 3.818 3.960 0.000 0.000 0.182 61 G HA3 -0.142 3.818 3.960 0.000 0.000 0.182 61 G C 0.255 175.129 174.900 -0.043 0.000 1.003 61 G CA -0.192 44.851 45.100 -0.095 0.000 0.666 61 G HN 0.402 nan 8.290 nan 0.000 0.506 62 A N -0.125 122.682 122.820 -0.022 0.000 2.322 62 A HA 0.759 5.079 4.320 0.000 0.000 0.269 62 A C 0.271 177.858 177.584 0.005 0.000 1.094 62 A CA 0.085 52.127 52.037 0.008 0.000 0.807 62 A CB 0.550 19.561 19.000 0.019 0.000 1.047 62 A HN 0.274 nan 8.150 nan 0.000 0.487 63 K N 0.685 121.095 120.400 0.018 0.000 2.253 63 K HA 0.524 4.844 4.320 0.000 0.000 0.277 63 K C -1.146 175.469 176.600 0.026 0.000 1.053 63 K CA 0.094 56.391 56.287 0.017 0.000 0.892 63 K CB 1.256 33.767 32.500 0.019 0.000 1.102 63 K HN 0.404 nan 8.250 nan 0.000 0.469 64 V N 3.171 123.096 119.914 0.018 0.000 2.656 64 V HA 0.559 4.679 4.120 0.000 0.000 0.307 64 V C -0.724 175.389 176.094 0.031 0.000 1.051 64 V CA -0.916 61.398 62.300 0.024 0.000 0.893 64 V CB 1.806 33.627 31.823 -0.003 0.000 0.999 64 V HN 0.849 nan 8.190 nan 0.000 0.426 65 E N 3.075 123.311 120.200 0.060 0.000 2.416 65 E HA 0.801 5.151 4.350 0.000 0.000 0.280 65 E C -1.006 175.652 176.600 0.096 0.000 1.055 65 E CA -1.327 55.110 56.400 0.062 0.000 0.825 65 E CB 2.438 32.170 29.700 0.053 0.000 1.312 65 E HN 0.720 nan 8.360 nan 0.000 0.452 66 R N 0.280 120.824 120.500 0.073 0.000 2.799 66 R HA 0.398 4.738 4.340 0.000 0.000 0.270 66 R C -0.839 175.495 176.300 0.058 0.000 1.010 66 R CA -0.345 55.787 56.100 0.052 0.000 0.916 66 R CB 1.157 31.467 30.300 0.017 0.000 1.228 66 R HN 0.479 nan 8.270 nan 0.000 0.469 67 D N -0.108 120.317 120.400 0.043 0.000 2.143 67 D HA 0.059 4.699 4.640 0.000 0.000 0.230 67 D C 1.008 177.325 176.300 0.029 0.000 1.058 67 D CA 3.012 57.034 54.000 0.037 0.000 0.947 67 D CB -0.039 40.775 40.800 0.023 0.000 1.269 67 D HN 0.717 nan 8.370 nan 0.000 0.498 68 G N -2.432 106.371 108.800 0.004 0.000 4.320 68 G HA2 0.120 4.080 3.960 0.000 0.000 0.150 68 G HA3 0.120 4.080 3.960 0.000 0.000 0.150 68 G C -0.167 174.717 174.900 -0.027 0.000 0.889 68 G CA 0.158 45.255 45.100 -0.005 0.000 0.877 68 G HN 0.328 nan 8.290 nan 0.000 0.425 69 S N -0.576 115.098 115.700 -0.044 0.000 2.632 69 S HA 0.804 5.274 4.470 0.000 0.000 0.289 69 S C -0.975 173.544 174.600 -0.134 0.000 1.115 69 S CA -0.615 57.516 58.200 -0.116 0.000 0.889 69 S CB 2.678 65.765 63.200 -0.188 0.000 1.116 69 S HN 0.362 nan 8.310 nan 0.000 0.486 70 V N 2.156 121.954 119.914 -0.192 0.000 2.555 70 V HA 0.443 4.563 4.120 0.000 0.000 0.302 70 V C -0.899 175.046 176.094 -0.247 0.000 1.038 70 V CA -0.643 61.570 62.300 -0.145 0.000 0.887 70 V CB 1.564 33.327 31.823 -0.101 0.000 0.991 70 V HN 0.825 nan 8.190 nan 0.000 0.434 71 H N 4.904 123.972 119.070 -0.002 0.000 2.476 71 H HA 0.608 5.164 4.556 0.000 0.000 0.328 71 H C -0.869 174.462 175.328 0.006 0.000 1.073 71 H CA -0.269 55.785 56.048 0.010 0.000 1.229 71 H CB 2.055 31.825 29.762 0.012 0.000 1.432 71 H HN 0.450 nan 8.280 nan 0.000 0.477 72 I N 2.660 123.300 120.570 0.118 0.000 2.466 72 I HA 0.070 4.240 4.170 0.000 0.000 0.289 72 I C -0.370 175.801 176.117 0.089 0.000 1.026 72 I CA -0.572 60.773 61.300 0.076 0.000 1.078 72 I CB 2.163 40.186 38.000 0.039 0.000 1.249 72 I HN 0.428 nan 8.210 nan 0.000 0.429 73 D N 5.513 125.956 120.400 0.071 0.000 2.454 73 D HA 0.494 5.134 4.640 0.000 0.000 0.247 73 D C 0.001 176.341 176.300 0.067 0.000 1.129 73 D CA -0.340 53.700 54.000 0.067 0.000 0.877 73 D CB 1.946 42.777 40.800 0.052 0.000 1.082 73 D HN 0.621 nan 8.370 nan 0.000 0.537 74 A N 4.296 127.167 122.820 0.086 0.000 2.500 74 A HA 0.170 4.490 4.320 0.000 0.000 0.267 74 A C 1.759 179.428 177.584 0.142 0.000 1.290 74 A CA -0.224 51.880 52.037 0.112 0.000 0.928 74 A CB 0.012 19.094 19.000 0.137 0.000 1.066 74 A HN 0.516 nan 8.150 nan 0.000 0.516 75 R N 0.193 120.758 120.500 0.108 0.000 2.075 75 R HA -0.070 4.270 4.340 0.000 0.000 0.232 75 R C 0.062 176.444 176.300 0.137 0.000 1.126 75 R CA 1.378 57.547 56.100 0.114 0.000 0.963 75 R CB -0.038 30.307 30.300 0.075 0.000 0.858 75 R HN 0.285 nan 8.270 nan 0.000 0.435 76 D N 0.424 120.880 120.400 0.093 0.000 2.370 76 D HA 0.065 4.705 4.640 0.000 0.000 0.230 76 D C -0.452 175.864 176.300 0.026 0.000 1.143 76 D CA 0.080 54.120 54.000 0.065 0.000 0.834 76 D CB 0.268 41.086 40.800 0.030 0.000 0.944 76 D HN -0.116 nan 8.370 nan 0.000 0.504 77 V N 2.845 122.793 119.914 0.058 0.000 2.540 77 V HA -0.012 4.108 4.120 0.000 0.000 0.297 77 V C 1.228 177.144 176.094 -0.296 0.000 1.024 77 V CA 0.475 62.709 62.300 -0.109 0.000 1.105 77 V CB 0.580 32.373 31.823 -0.050 0.000 0.938 77 V HN 0.351 nan 8.190 nan 0.000 0.482 78 N N 3.340 121.744 118.700 -0.493 0.000 2.036 78 N HA 0.067 4.807 4.740 0.000 0.000 0.228 78 N C -0.524 174.354 175.510 -1.052 0.000 1.368 78 N CA -0.014 52.683 53.050 -0.588 0.000 0.846 78 N CB 0.866 39.217 38.487 -0.227 0.000 1.145 78 N HN 0.420 nan 8.380 nan 0.000 0.502 79 V N 0.750 120.018 119.914 -1.077 0.000 2.769 79 V HA 0.643 4.763 4.120 0.000 0.000 0.312 79 V C -1.208 174.275 176.094 -1.019 0.000 1.061 79 V CA -0.752 60.956 62.300 -0.986 0.000 0.931 79 V CB 1.482 33.058 31.823 -0.411 0.000 1.010 79 V HN 0.029 nan 8.190 nan 0.000 0.433 80 F N 4.227 124.108 119.950 -0.115 0.000 2.814 80 F HA 0.481 5.008 4.527 0.000 0.000 0.326 80 F C 0.164 175.948 175.800 -0.027 0.000 1.159 80 F CA -0.385 57.560 58.000 -0.092 0.000 1.234 80 F CB 0.650 39.590 39.000 -0.099 0.000 1.016 80 F HN 0.478 nan 8.300 nan 0.000 0.510 81 C N 1.777 121.115 119.300 0.063 0.000 2.441 81 C HA 0.871 5.331 4.460 0.000 0.000 0.318 81 C C -0.031 175.013 174.990 0.091 0.000 1.222 81 C CA -0.443 58.617 59.018 0.069 0.000 1.474 81 C CB -0.061 27.669 27.740 -0.018 0.000 2.125 81 C HN 0.456 nan 8.230 nan 0.000 0.479 82 A N 8.649 131.558 122.820 0.149 0.000 2.294 82 A HA 0.700 5.020 4.320 0.000 0.000 0.316 82 A C -2.475 175.250 177.584 0.235 0.000 1.359 82 A CA -1.083 51.046 52.037 0.152 0.000 0.956 82 A CB 0.150 19.223 19.000 0.122 0.000 1.155 82 A HN 0.794 nan 8.150 nan 0.000 0.544 83 P HA 0.029 nan 4.420 nan 0.000 0.277 83 P C 0.433 177.882 177.300 0.249 0.000 1.240 83 P CA -0.185 63.115 63.100 0.332 0.000 0.798 83 P CB 0.704 32.523 31.700 0.198 0.000 0.979 84 Y N 2.410 122.797 120.300 0.144 0.000 2.096 84 Y HA -0.349 4.201 4.550 0.000 0.000 0.276 84 Y C 1.857 177.755 175.900 -0.003 0.000 1.209 84 Y CA 2.398 60.480 58.100 -0.030 0.000 1.137 84 Y CB -0.758 37.669 38.460 -0.055 0.000 0.956 84 Y HN 0.297 nan 8.280 nan 0.000 0.506 85 D N -0.169 120.309 120.400 0.130 0.000 2.221 85 D HA -0.167 4.473 4.640 0.000 0.000 0.204 85 D C 2.017 178.280 176.300 -0.061 0.000 0.982 85 D CA 1.388 55.406 54.000 0.029 0.000 0.857 85 D CB -0.185 40.670 40.800 0.092 0.000 0.934 85 D HN 0.392 nan 8.370 nan 0.000 0.475 86 L N -0.494 120.707 121.223 -0.036 0.000 2.130 86 L HA -0.051 4.289 4.340 0.000 0.000 0.200 86 L C 2.452 179.270 176.870 -0.087 0.000 1.075 86 L CA 0.428 55.248 54.840 -0.033 0.000 0.768 86 L CB -0.314 41.760 42.059 0.025 0.000 0.933 86 L HN -0.149 nan 8.230 nan 0.000 0.451 87 V N 0.946 120.791 119.914 -0.114 0.000 2.317 87 V HA -0.374 3.746 4.120 0.000 0.000 0.251 87 V C 2.506 178.463 176.094 -0.229 0.000 1.065 87 V CA 2.322 64.526 62.300 -0.160 0.000 1.049 87 V CB -1.092 30.627 31.823 -0.174 0.000 0.651 87 V HN 0.623 nan 8.190 nan 0.000 0.450 88 K N 1.311 121.495 120.400 -0.360 0.000 2.209 88 K HA -0.189 4.131 4.320 0.000 0.000 0.204 88 K C 1.847 178.326 176.600 -0.201 0.000 1.048 88 K CA 1.896 57.956 56.287 -0.379 0.000 0.940 88 K CB -0.626 31.498 32.500 -0.626 0.000 0.729 88 K HN 0.613 nan 8.250 nan 0.000 0.451 89 T N -2.058 112.408 114.554 -0.146 0.000 3.081 89 T HA 0.126 4.476 4.350 0.000 0.000 0.255 89 T C 0.698 175.370 174.700 -0.047 0.000 1.113 89 T CA -0.134 61.922 62.100 -0.075 0.000 1.082 89 T CB -0.021 68.815 68.868 -0.054 0.000 0.939 89 T HN 0.290 nan 8.240 nan 0.000 0.506 90 M N 1.953 121.511 119.600 -0.069 0.000 2.457 90 M HA 0.298 4.778 4.480 0.000 0.000 0.186 90 M C 0.594 176.829 176.300 -0.108 0.000 0.962 90 M CA -0.623 54.644 55.300 -0.056 0.000 0.909 90 M CB 1.200 33.802 32.600 0.002 0.000 2.798 90 M HN 0.154 nan 8.290 nan 0.000 0.412 91 R N 1.711 122.121 120.500 -0.151 0.000 2.241 91 R HA 0.013 4.353 4.340 0.000 0.000 0.224 91 R C 1.106 177.220 176.300 -0.310 0.000 1.101 91 R CA 1.513 57.483 56.100 -0.216 0.000 0.995 91 R CB -0.420 29.753 30.300 -0.212 0.000 0.870 91 R HN 0.640 nan 8.270 nan 0.000 0.463 92 A N 1.344 123.981 122.820 -0.305 0.000 2.125 92 A HA -0.078 4.242 4.320 0.000 0.000 0.219 92 A C 2.073 179.383 177.584 -0.457 0.000 1.156 92 A CA 1.366 53.116 52.037 -0.478 0.000 0.671 92 A CB -0.403 18.428 19.000 -0.281 0.000 0.794 92 A HN 0.437 nan 8.150 nan 0.000 0.459 93 S N -0.255 115.275 115.700 -0.283 0.000 2.423 93 S HA -0.220 4.250 4.470 0.000 0.000 0.238 93 S C 1.677 176.053 174.600 -0.375 0.000 1.028 93 S CA 1.422 59.447 58.200 -0.292 0.000 1.000 93 S CB -0.493 62.658 63.200 -0.083 0.000 0.797 93 S HN 0.627 nan 8.310 nan 0.000 0.487 94 I N 0.843 121.195 120.570 -0.363 0.000 2.502 94 I HA -0.142 4.028 4.170 0.000 0.000 0.258 94 I C 1.493 177.486 176.117 -0.206 0.000 1.172 94 I CA 0.940 62.061 61.300 -0.298 0.000 1.430 94 I CB -0.381 37.368 38.000 -0.417 0.000 1.086 94 I HN 0.376 nan 8.210 nan 0.000 0.440 95 W N 0.642 121.691 121.300 -0.419 0.000 2.632 95 W HA -0.008 4.652 4.660 0.000 0.000 0.248 95 W C 2.404 178.750 176.519 -0.290 0.000 1.259 95 W CA 0.889 58.016 57.345 -0.363 0.000 1.288 95 W CB -1.128 28.047 29.460 -0.475 0.000 1.136 95 W HN 0.320 nan 8.180 nan 0.000 0.640 96 A N -0.318 122.435 122.820 -0.112 0.000 2.014 96 A HA -0.120 4.200 4.320 0.000 0.000 0.218 96 A C 1.957 179.638 177.584 0.161 0.000 1.163 96 A CA 1.092 53.204 52.037 0.125 0.000 0.652 96 A CB -0.691 18.410 19.000 0.168 0.000 0.808 96 A HN 0.143 nan 8.150 nan 0.000 0.449 97 L N 0.377 121.671 121.223 0.118 0.000 1.990 97 L HA -0.114 4.226 4.340 0.000 0.000 0.213 97 L C 2.409 179.368 176.870 0.150 0.000 1.072 97 L CA 2.499 57.417 54.840 0.130 0.000 0.755 97 L CB -1.240 40.880 42.059 0.102 0.000 0.889 97 L HN 0.316 nan 8.230 nan 0.000 0.432 98 G N -0.666 108.231 108.800 0.162 0.000 2.545 98 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 98 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 98 G C -0.581 174.401 174.900 0.137 0.000 1.218 98 G CA 1.059 46.245 45.100 0.143 0.000 0.787 98 G HN 0.401 nan 8.290 nan 0.000 0.571 99 P HA -0.058 nan 4.420 nan 0.000 0.215 99 P C 2.177 179.609 177.300 0.220 0.000 1.153 99 P CA 0.748 63.950 63.100 0.170 0.000 0.853 99 P CB -0.156 31.669 31.700 0.209 0.000 0.788 100 L N -1.098 120.287 121.223 0.271 0.000 2.013 100 L HA -0.179 4.161 4.340 0.000 0.000 0.212 100 L C 2.328 179.358 176.870 0.266 0.000 1.073 100 L CA 1.634 56.690 54.840 0.359 0.000 0.753 100 L CB -1.171 41.068 42.059 0.298 0.000 0.890 100 L HN -0.104 nan 8.230 nan 0.000 0.432 101 V N -0.248 119.760 119.914 0.156 0.000 2.453 101 V HA -0.208 3.912 4.120 0.000 0.000 0.247 101 V C 2.693 178.821 176.094 0.057 0.000 1.048 101 V CA 1.535 63.887 62.300 0.087 0.000 1.049 101 V CB -0.797 31.068 31.823 0.070 0.000 0.672 101 V HN 0.459 nan 8.190 nan 0.000 0.457 102 A N 0.173 123.030 122.820 0.061 0.000 1.902 102 A HA -0.234 4.086 4.320 0.000 0.000 0.217 102 A C 2.428 179.989 177.584 -0.038 0.000 1.181 102 A CA 2.174 54.221 52.037 0.016 0.000 0.623 102 A CB -0.421 18.593 19.000 0.023 0.000 0.818 102 A HN 0.490 nan 8.150 nan 0.000 0.443 103 R N -2.365 118.099 120.500 -0.061 0.000 2.105 103 R HA 0.127 4.467 4.340 0.000 0.000 0.214 103 R C 0.939 176.960 176.300 -0.465 0.000 1.091 103 R CA 1.007 56.926 56.100 -0.301 0.000 1.007 103 R CB -0.046 29.988 30.300 -0.442 0.000 0.912 103 R HN 0.465 nan 8.270 nan 0.000 0.450 104 F N -0.852 119.072 119.950 -0.043 0.000 2.678 104 F HA 0.395 4.922 4.527 0.000 0.000 0.305 104 F C 1.357 177.027 175.800 -0.217 0.000 1.090 104 F CA 0.383 58.291 58.000 -0.153 0.000 1.272 104 F CB 1.345 40.162 39.000 -0.306 0.000 1.060 104 F HN 0.288 nan 8.300 nan 0.000 0.576 105 G N 0.997 109.793 108.800 -0.007 0.000 2.184 105 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 105 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 105 G C 0.101 174.968 174.900 -0.056 0.000 0.975 105 G CA 0.546 45.626 45.100 -0.035 0.000 0.642 105 G HN 0.513 nan 8.290 nan 0.000 0.536 106 Q N -1.645 118.097 119.800 -0.097 0.000 2.511 106 Q HA 0.708 5.048 4.340 0.000 0.000 0.289 106 Q C -0.399 175.579 176.000 -0.037 0.000 1.021 106 Q CA -0.721 55.022 55.803 -0.100 0.000 0.785 106 Q CB 2.050 30.678 28.738 -0.184 0.000 1.472 106 Q HN 1.561 nan 8.270 nan 0.000 0.411 107 G N 0.909 109.730 108.800 0.035 0.000 2.657 107 G HA2 0.440 4.400 3.960 0.000 0.000 0.303 107 G HA3 0.440 4.400 3.960 0.000 0.000 0.303 107 G C -2.048 172.918 174.900 0.110 0.000 1.457 107 G CA -0.625 44.543 45.100 0.113 0.000 0.982 107 G HN 0.358 nan 8.290 nan 0.000 0.583 108 Q N 0.318 120.198 119.800 0.133 0.000 2.320 108 Q HA 0.645 4.985 4.340 0.000 0.000 0.268 108 Q C -0.479 175.645 176.000 0.207 0.000 1.023 108 Q CA -0.624 55.263 55.803 0.139 0.000 0.744 108 Q CB 2.794 31.564 28.738 0.053 0.000 1.246 108 Q HN 0.498 nan 8.270 nan 0.000 0.462 109 V N 1.117 121.164 119.914 0.222 0.000 2.604 109 V HA 0.516 4.636 4.120 0.000 0.000 0.305 109 V C -0.132 176.060 176.094 0.163 0.000 1.043 109 V CA -0.932 61.485 62.300 0.195 0.000 0.888 109 V CB 2.200 34.068 31.823 0.076 0.000 0.995 109 V HN 0.768 nan 8.190 nan 0.000 0.429 110 S N 4.659 120.390 115.700 0.052 0.000 2.537 110 S HA 0.188 4.658 4.470 0.000 0.000 0.286 110 S C -0.124 174.373 174.600 -0.172 0.000 1.299 110 S CA -0.432 57.587 58.200 -0.301 0.000 1.067 110 S CB 0.164 63.167 63.200 -0.328 0.000 0.864 110 S HN 0.611 nan 8.310 nan 0.000 0.494 111 L N 7.241 128.364 121.223 -0.166 0.000 2.500 111 L HA 0.347 4.687 4.340 0.000 0.000 0.272 111 L C -2.057 174.744 176.870 -0.116 0.000 1.149 111 L CA -1.361 53.411 54.840 -0.113 0.000 0.897 111 L CB 0.173 42.186 42.059 -0.076 0.000 1.178 111 L HN 0.567 nan 8.230 nan 0.000 0.473 112 P HA 0.144 nan 4.420 nan 0.000 0.266 112 P C 0.233 177.475 177.300 -0.096 0.000 1.195 112 P CA -0.096 62.920 63.100 -0.141 0.000 0.768 112 P CB 0.732 32.329 31.700 -0.170 0.000 0.838 113 G N 1.662 110.412 108.800 -0.082 0.000 3.286 113 G HA2 0.486 4.446 3.960 0.000 0.000 0.173 113 G HA3 0.486 4.446 3.960 0.000 0.000 0.173 113 G C 0.106 174.975 174.900 -0.052 0.000 1.704 113 G CA -0.185 44.888 45.100 -0.045 0.000 1.041 113 G HN 0.644 nan 8.290 nan 0.000 0.561 114 G N -1.844 106.932 108.800 -0.039 0.000 2.425 114 G HA2 0.451 4.411 3.960 0.000 0.000 0.302 114 G HA3 0.451 4.411 3.960 0.000 0.000 0.302 114 G C -0.961 173.906 174.900 -0.056 0.000 1.159 114 G CA -0.094 44.981 45.100 -0.040 0.000 0.865 114 G HN 0.705 nan 8.290 nan 0.000 0.515 115 C N 0.452 119.711 119.300 -0.068 0.000 2.994 115 C HA 0.685 5.145 4.460 0.000 0.000 0.304 115 C C 1.709 176.646 174.990 -0.088 0.000 1.273 115 C CA 0.140 59.104 59.018 -0.089 0.000 1.537 115 C CB 1.198 28.858 27.740 -0.134 0.000 2.001 115 C HN 0.925 nan 8.230 nan 0.000 0.471 116 T N 0.645 115.141 114.554 -0.096 0.000 3.113 116 T HA 0.016 4.366 4.350 0.000 0.000 0.256 116 T C 1.286 175.927 174.700 -0.100 0.000 1.131 116 T CA 1.096 63.147 62.100 -0.081 0.000 1.074 116 T CB -0.358 68.464 68.868 -0.077 0.000 0.944 116 T HN 0.794 nan 8.240 nan 0.000 0.516 117 I N -1.819 118.653 120.570 -0.164 0.000 3.728 117 I HA 0.586 4.756 4.170 0.000 0.000 0.307 117 I C 0.896 176.934 176.117 -0.131 0.000 1.276 117 I CA -0.191 60.992 61.300 -0.194 0.000 1.285 117 I CB -0.258 37.517 38.000 -0.375 0.000 1.038 117 I HN 0.357 nan 8.210 nan 0.000 0.445 118 G N 1.153 109.900 108.800 -0.089 0.000 2.362 118 G HA2 0.358 4.318 3.960 0.000 0.000 0.288 118 G HA3 0.358 4.318 3.960 0.000 0.000 0.288 118 G C -1.138 173.772 174.900 0.017 0.000 1.305 118 G CA -0.428 44.676 45.100 0.005 0.000 0.910 118 G HN 0.458 nan 8.290 nan 0.000 0.518 119 A N -0.091 122.764 122.820 0.059 0.000 2.488 119 A HA 0.647 4.968 4.320 0.000 0.000 0.249 119 A C 0.739 178.370 177.584 0.078 0.000 1.083 119 A CA 0.370 52.437 52.037 0.050 0.000 0.768 119 A CB 0.080 19.110 19.000 0.049 0.000 1.017 119 A HN 0.642 nan 8.150 nan 0.000 0.496 120 R N 2.845 123.368 120.500 0.037 0.000 2.638 120 R HA 0.214 4.554 4.340 0.000 0.000 0.269 120 R C -2.697 173.604 176.300 0.003 0.000 1.393 120 R CA -1.058 55.069 56.100 0.044 0.000 1.531 120 R CB 0.732 31.034 30.300 0.004 0.000 1.327 120 R HN 0.664 nan 8.270 nan 0.000 0.709 121 P HA 0.056 nan 4.420 nan 0.000 0.272 121 P C 0.637 177.940 177.300 0.005 0.000 1.230 121 P CA -0.114 62.986 63.100 0.001 0.000 0.788 121 P CB 1.087 32.797 31.700 0.017 0.000 0.949 122 V N -2.586 117.320 119.914 -0.013 0.000 2.991 122 V HA 0.103 4.223 4.120 0.000 0.000 0.355 122 V C 1.229 177.377 176.094 0.091 0.000 1.384 122 V CA -0.011 62.293 62.300 0.007 0.000 1.171 122 V CB -0.394 31.284 31.823 -0.242 0.000 1.190 122 V HN 0.526 nan 8.190 nan 0.000 0.540 123 D N 1.352 121.794 120.400 0.070 0.000 2.158 123 D HA -0.272 4.368 4.640 0.000 0.000 0.197 123 D C 1.760 178.109 176.300 0.081 0.000 0.995 123 D CA 1.707 55.744 54.000 0.062 0.000 0.846 123 D CB -0.057 40.766 40.800 0.038 0.000 0.941 123 D HN 0.545 nan 8.370 nan 0.000 0.456 124 L N 0.018 121.300 121.223 0.098 0.000 2.093 124 L HA -0.138 4.202 4.340 0.000 0.000 0.208 124 L C 2.852 179.749 176.870 0.045 0.000 1.085 124 L CA 1.054 55.923 54.840 0.050 0.000 0.755 124 L CB -0.639 41.425 42.059 0.008 0.000 0.904 124 L HN 0.145 nan 8.230 nan 0.000 0.435 125 H N -0.068 119.013 119.070 0.018 0.000 2.293 125 H HA -0.140 4.416 4.556 0.000 0.000 0.300 125 H C 2.460 177.805 175.328 0.028 0.000 1.082 125 H CA 1.765 57.832 56.048 0.031 0.000 1.308 125 H CB 0.020 29.794 29.762 0.021 0.000 1.375 125 H HN 0.303 nan 8.280 nan 0.000 0.495 126 I N 0.353 121.022 120.570 0.165 0.000 2.127 126 I HA -0.299 3.871 4.170 0.000 0.000 0.241 126 I C 2.943 179.098 176.117 0.064 0.000 1.075 126 I CA 1.297 62.653 61.300 0.093 0.000 1.334 126 I CB -0.314 37.724 38.000 0.064 0.000 1.040 126 I HN 0.168 nan 8.210 nan 0.000 0.405 127 S N 0.839 116.570 115.700 0.052 0.000 2.370 127 S HA -0.170 4.300 4.470 0.000 0.000 0.226 127 S C 2.164 176.777 174.600 0.022 0.000 1.033 127 S CA 1.737 59.955 58.200 0.030 0.000 1.011 127 S CB -0.827 62.385 63.200 0.020 0.000 0.852 127 S HN 0.563 nan 8.310 nan 0.000 0.457 128 G N 1.465 110.277 108.800 0.020 0.000 2.440 128 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 128 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 128 G C 1.468 176.382 174.900 0.023 0.000 1.154 128 G CA 1.040 46.145 45.100 0.009 0.000 0.767 128 G HN 0.532 nan 8.290 nan 0.000 0.552 129 L N -0.142 121.105 121.223 0.040 0.000 2.072 129 L HA -0.005 4.335 4.340 0.000 0.000 0.205 129 L C 2.896 179.786 176.870 0.034 0.000 1.079 129 L CA 1.049 55.915 54.840 0.044 0.000 0.752 129 L CB -0.404 41.693 42.059 0.063 0.000 0.906 129 L HN 0.289 nan 8.230 nan 0.000 0.436 130 E N -0.239 119.980 120.200 0.032 0.000 2.118 130 E HA -0.299 4.052 4.350 0.000 0.000 0.195 130 E C 2.148 178.759 176.600 0.019 0.000 0.992 130 E CA 1.093 57.508 56.400 0.025 0.000 0.804 130 E CB -0.038 29.676 29.700 0.024 0.000 0.741 130 E HN 0.463 nan 8.360 nan 0.000 0.458 131 Q N 0.121 119.931 119.800 0.017 0.000 2.297 131 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 131 Q C 1.606 177.615 176.000 0.016 0.000 0.962 131 Q CA 0.522 56.333 55.803 0.013 0.000 0.879 131 Q CB 0.235 28.976 28.738 0.006 0.000 0.947 131 Q HN 0.270 nan 8.270 nan 0.000 0.462 132 L N -1.195 120.039 121.223 0.018 0.000 2.611 132 L HA 0.182 4.522 4.340 0.000 0.000 0.229 132 L C 0.932 177.811 176.870 0.016 0.000 1.137 132 L CA 0.488 55.338 54.840 0.017 0.000 0.901 132 L CB 0.264 42.335 42.059 0.019 0.000 1.098 132 L HN 0.455 nan 8.230 nan 0.000 0.456 133 G N -0.294 108.515 108.800 0.016 0.000 2.176 133 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 133 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 133 G C 0.411 175.320 174.900 0.014 0.000 0.986 133 G CA -0.045 45.063 45.100 0.013 0.000 0.643 133 G HN 0.461 nan 8.290 nan 0.000 0.522 134 A N 0.138 122.969 122.820 0.019 0.000 2.407 134 A HA 0.684 5.004 4.320 0.000 0.000 0.248 134 A C 0.620 178.216 177.584 0.021 0.000 1.082 134 A CA 1.139 53.189 52.037 0.021 0.000 0.785 134 A CB 0.440 19.458 19.000 0.030 0.000 1.020 134 A HN 0.751 nan 8.150 nan 0.000 0.489 135 T N 2.440 117.006 114.554 0.020 0.000 2.795 135 T HA 0.570 4.920 4.350 0.000 0.000 0.282 135 T C -0.280 174.436 174.700 0.025 0.000 0.980 135 T CA 0.141 62.253 62.100 0.020 0.000 1.012 135 T CB 0.274 69.151 68.868 0.015 0.000 0.936 135 T HN 0.417 nan 8.240 nan 0.000 0.457 136 I N 3.869 124.456 120.570 0.028 0.000 2.498 136 I HA 0.505 4.675 4.170 0.000 0.000 0.290 136 I C -0.243 175.893 176.117 0.033 0.000 1.032 136 I CA -1.010 60.310 61.300 0.034 0.000 1.073 136 I CB 2.047 40.070 38.000 0.039 0.000 1.251 136 I HN 0.598 nan 8.210 nan 0.000 0.426 137 K N 5.499 125.922 120.400 0.038 0.000 2.482 137 K HA 0.749 5.069 4.320 0.000 0.000 0.257 137 K C -1.832 174.797 176.600 0.048 0.000 0.969 137 K CA -0.959 55.350 56.287 0.037 0.000 0.842 137 K CB 2.721 35.240 32.500 0.032 0.000 1.359 137 K HN 0.376 nan 8.250 nan 0.000 0.441 138 L N 2.025 123.275 121.223 0.045 0.000 2.316 138 L HA 0.397 4.737 4.340 0.000 0.000 0.280 138 L C -1.427 175.477 176.870 0.058 0.000 1.006 138 L CA 0.171 55.043 54.840 0.053 0.000 0.836 138 L CB 1.030 43.110 42.059 0.034 0.000 1.221 138 L HN 0.844 nan 8.230 nan 0.000 0.418 139 E N 3.004 123.256 120.200 0.087 0.000 2.292 139 E HA 0.429 4.779 4.350 0.000 0.000 0.272 139 E C -0.744 175.940 176.600 0.140 0.000 0.881 139 E CA -0.737 55.714 56.400 0.085 0.000 0.754 139 E CB 1.292 31.030 29.700 0.063 0.000 1.201 139 E HN 0.586 nan 8.360 nan 0.000 0.425 140 E N 1.028 121.291 120.200 0.105 0.000 2.722 140 E HA -0.303 4.047 4.350 0.000 0.000 0.265 140 E C 0.706 177.384 176.600 0.129 0.000 1.081 140 E CA 0.632 57.111 56.400 0.132 0.000 0.781 140 E CB -1.675 28.137 29.700 0.188 0.000 1.372 140 E HN 1.165 nan 8.360 nan 0.000 0.423 141 G N -1.116 107.707 108.800 0.038 0.000 2.179 141 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 141 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 141 G C -0.163 174.632 174.900 -0.174 0.000 0.977 141 G CA 0.623 45.673 45.100 -0.083 0.000 0.641 141 G HN 0.342 nan 8.290 nan 0.000 0.533 142 Y N -0.363 119.954 120.300 0.030 0.000 2.328 142 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 142 Y C 0.719 176.634 175.900 0.025 0.000 1.008 142 Y CA -0.393 57.727 58.100 0.034 0.000 1.129 142 Y CB 2.012 40.494 38.460 0.037 0.000 1.185 142 Y HN 0.333 nan 8.280 nan 0.000 0.476 143 V N 5.305 125.303 119.914 0.139 0.000 2.405 143 V HA 0.279 4.399 4.120 0.000 0.000 0.264 143 V C -0.597 175.570 176.094 0.122 0.000 1.048 143 V CA -0.536 61.823 62.300 0.098 0.000 0.966 143 V CB -0.125 31.729 31.823 0.050 0.000 1.015 143 V HN 0.695 nan 8.190 nan 0.000 0.477 144 K N 6.453 126.914 120.400 0.102 0.000 2.263 144 K HA 0.741 5.061 4.320 0.000 0.000 0.272 144 K C -0.200 176.436 176.600 0.060 0.000 1.033 144 K CA -0.191 56.145 56.287 0.083 0.000 0.884 144 K CB 1.866 34.406 32.500 0.068 0.000 1.107 144 K HN 0.876 nan 8.250 nan 0.000 0.460 145 A N 1.988 124.843 122.820 0.058 0.000 2.325 145 A HA 0.734 5.054 4.320 0.000 0.000 0.333 145 A C -0.509 177.092 177.584 0.029 0.000 1.155 145 A CA -0.587 51.478 52.037 0.046 0.000 0.814 145 A CB 1.058 20.092 19.000 0.057 0.000 1.206 145 A HN 0.702 nan 8.150 nan 0.000 0.482 146 S N -0.397 115.314 115.700 0.019 0.000 2.547 146 S HA 0.698 5.168 4.470 0.000 0.000 0.270 146 S C -1.370 173.232 174.600 0.004 0.000 1.150 146 S CA -0.560 57.642 58.200 0.003 0.000 0.850 146 S CB 1.237 64.436 63.200 -0.002 0.000 1.118 146 S HN 2.026 nan 8.310 nan 0.000 0.461 147 V N 1.163 121.074 119.914 -0.004 0.000 2.777 147 V HA 0.504 4.624 4.120 0.000 0.000 0.306 147 V C -1.694 174.394 176.094 -0.010 0.000 1.112 147 V CA -0.536 61.762 62.300 -0.003 0.000 0.917 147 V CB 1.926 33.749 31.823 0.000 0.000 1.018 147 V HN 1.102 nan 8.190 nan 0.000 0.426 148 D N 5.032 125.428 120.400 -0.007 0.000 2.348 148 D HA 0.548 5.188 4.640 0.000 0.000 0.259 148 D C 0.721 177.014 176.300 -0.011 0.000 1.296 148 D CA 2.235 56.230 54.000 -0.009 0.000 0.931 148 D CB 0.575 41.372 40.800 -0.005 0.000 1.067 148 D HN 1.309 nan 8.370 nan 0.000 0.503 149 G N 4.253 113.044 108.800 -0.015 0.000 2.520 149 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 149 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 149 G C -0.292 174.595 174.900 -0.023 0.000 1.161 149 G CA -0.023 45.066 45.100 -0.018 0.000 0.946 149 G HN 0.726 nan 8.290 nan 0.000 0.565 150 R N -0.264 120.224 120.500 -0.021 0.000 2.902 150 R HA 0.806 5.146 4.340 0.000 0.000 0.258 150 R C 0.111 176.404 176.300 -0.012 0.000 1.071 150 R CA -1.067 55.020 56.100 -0.022 0.000 1.024 150 R CB 1.160 31.443 30.300 -0.029 0.000 1.184 150 R HN 0.506 nan 8.270 nan 0.000 0.492 151 L N 0.908 122.126 121.223 -0.009 0.000 2.472 151 L HA 0.266 4.606 4.340 0.000 0.000 0.260 151 L C 0.321 177.190 176.870 -0.002 0.000 1.209 151 L CA -0.068 54.772 54.840 -0.001 0.000 0.817 151 L CB 0.245 42.307 42.059 0.005 0.000 1.106 151 L HN 0.432 nan 8.230 nan 0.000 0.479 152 K N 0.784 121.186 120.400 0.003 0.000 2.323 152 K HA 0.350 4.670 4.320 0.000 0.000 0.259 152 K C -0.122 176.483 176.600 0.009 0.000 0.947 152 K CA -0.643 55.646 56.287 0.004 0.000 0.819 152 K CB 1.812 34.315 32.500 0.005 0.000 1.109 152 K HN 0.757 nan 8.250 nan 0.000 0.429 153 G N 1.440 110.244 108.800 0.007 0.000 2.368 153 G HA2 0.300 4.260 3.960 0.000 0.000 0.233 153 G HA3 0.300 4.260 3.960 0.000 0.000 0.233 153 G C -0.484 174.430 174.900 0.024 0.000 1.267 153 G CA -0.040 45.068 45.100 0.013 0.000 0.873 153 G HN 0.630 nan 8.290 nan 0.000 0.539 154 A N 1.662 124.505 122.820 0.038 0.000 2.594 154 A HA 0.652 4.972 4.320 0.000 0.000 0.291 154 A C -0.756 176.894 177.584 0.110 0.000 1.105 154 A CA -0.719 51.354 52.037 0.060 0.000 0.694 154 A CB 1.154 20.179 19.000 0.042 0.000 1.291 154 A HN 0.915 nan 8.150 nan 0.000 0.410 155 H N 1.334 120.403 119.070 -0.002 0.000 2.761 155 H HA 0.538 5.094 4.556 0.000 0.000 0.284 155 H C -1.080 174.248 175.328 -0.002 0.000 1.105 155 H CA -0.177 55.870 56.048 -0.002 0.000 1.352 155 H CB 0.147 29.908 29.762 -0.002 0.000 1.423 155 H HN 0.444 nan 8.280 nan 0.000 0.464 156 I N 6.476 126.974 120.570 -0.120 0.000 2.355 156 I HA 0.132 4.302 4.170 0.000 0.000 0.288 156 I C -0.398 175.591 176.117 -0.214 0.000 0.999 156 I CA -0.908 60.307 61.300 -0.142 0.000 1.163 156 I CB 1.810 39.778 38.000 -0.054 0.000 1.316 156 I HN 0.270 nan 8.210 nan 0.000 0.454 157 V N 6.910 126.688 119.914 -0.227 0.000 2.350 157 V HA 0.333 4.453 4.120 0.000 0.000 0.276 157 V C 0.497 176.533 176.094 -0.097 0.000 1.028 157 V CA -0.506 61.685 62.300 -0.181 0.000 0.860 157 V CB 1.252 32.961 31.823 -0.190 0.000 0.990 157 V HN 0.645 nan 8.190 nan 0.000 0.453 158 M N 3.061 122.619 119.600 -0.071 0.000 2.162 158 M HA 0.206 4.686 4.480 0.000 0.000 0.356 158 M C 1.133 177.411 176.300 -0.037 0.000 1.303 158 M CA -0.128 55.143 55.300 -0.049 0.000 1.116 158 M CB 0.674 33.249 32.600 -0.042 0.000 1.632 158 M HN 0.629 nan 8.290 nan 0.000 0.469 159 D N 3.229 123.611 120.400 -0.030 0.000 2.106 159 D HA -0.120 4.520 4.640 0.000 0.000 0.191 159 D C 0.340 176.629 176.300 -0.018 0.000 0.997 159 D CA 1.613 55.600 54.000 -0.021 0.000 0.834 159 D CB 0.519 41.310 40.800 -0.014 0.000 0.956 159 D HN 0.626 nan 8.370 nan 0.000 0.448 160 K N -1.049 119.341 120.400 -0.018 0.000 2.439 160 K HA 0.499 4.819 4.320 0.000 0.000 0.260 160 K C -0.825 175.762 176.600 -0.020 0.000 1.032 160 K CA -0.887 55.389 56.287 -0.018 0.000 0.882 160 K CB 2.008 34.498 32.500 -0.017 0.000 1.420 160 K HN -0.328 nan 8.250 nan 0.000 0.455 161 V N 1.492 121.394 119.914 -0.021 0.000 2.455 161 V HA 0.202 4.322 4.120 0.000 0.000 0.273 161 V C -0.365 175.718 176.094 -0.019 0.000 1.045 161 V CA 0.051 62.340 62.300 -0.018 0.000 0.976 161 V CB 0.787 32.601 31.823 -0.015 0.000 0.993 161 V HN 0.791 nan 8.190 nan 0.000 0.475 162 S N 4.239 119.932 115.700 -0.011 0.000 2.736 162 S HA 0.365 4.835 4.470 0.000 0.000 0.285 162 S C 0.493 175.109 174.600 0.027 0.000 1.163 162 S CA -0.615 57.586 58.200 0.001 0.000 1.025 162 S CB 1.837 65.031 63.200 -0.009 0.000 1.030 162 S HN 0.313 nan 8.310 nan 0.000 0.486 163 V N 5.346 125.299 119.914 0.066 0.000 2.295 163 V HA -0.038 4.082 4.120 0.000 0.000 0.246 163 V C 2.692 178.919 176.094 0.223 0.000 1.049 163 V CA 2.616 64.992 62.300 0.126 0.000 1.024 163 V CB -1.221 30.694 31.823 0.153 0.000 0.648 163 V HN 0.945 nan 8.190 nan 0.000 0.447 164 G N -0.546 108.397 108.800 0.240 0.000 2.421 164 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 164 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 164 G C 1.733 176.694 174.900 0.103 0.000 1.171 164 G CA 1.052 46.382 45.100 0.382 0.000 0.775 164 G HN 0.617 nan 8.290 nan 0.000 0.543 165 A N -0.035 122.548 122.820 -0.395 0.000 1.929 165 A HA 0.081 4.401 4.320 0.000 0.000 0.216 165 A C 2.499 179.965 177.584 -0.196 0.000 1.176 165 A CA 2.226 53.867 52.037 -0.660 0.000 0.628 165 A CB -0.785 17.921 19.000 -0.489 0.000 0.816 165 A HN 0.275 nan 8.150 nan 0.000 0.444 166 T N -0.203 114.308 114.554 -0.071 0.000 2.684 166 T HA -0.146 4.204 4.350 0.000 0.000 0.267 166 T C 1.880 176.578 174.700 -0.004 0.000 1.036 166 T CA 1.747 63.834 62.100 -0.023 0.000 1.148 166 T CB -0.409 68.461 68.868 0.002 0.000 0.863 166 T HN 0.144 nan 8.240 nan 0.000 0.436 167 V N 1.254 121.194 119.914 0.045 0.000 2.343 167 V HA -0.191 3.929 4.120 0.000 0.000 0.247 167 V C 2.786 178.873 176.094 -0.011 0.000 1.051 167 V CA 2.027 64.312 62.300 -0.025 0.000 1.036 167 V CB -1.065 30.676 31.823 -0.137 0.000 0.654 167 V HN 0.532 nan 8.190 nan 0.000 0.451 168 T N 0.302 114.932 114.554 0.128 0.000 2.652 168 T HA -0.175 4.175 4.350 0.000 0.000 0.267 168 T C 1.781 176.518 174.700 0.062 0.000 1.039 168 T CA 2.050 64.247 62.100 0.160 0.000 1.153 168 T CB -0.286 68.731 68.868 0.250 0.000 0.863 168 T HN 0.352 nan 8.240 nan 0.000 0.428 169 I N 0.589 121.169 120.570 0.015 0.000 2.202 169 I HA -0.149 4.021 4.170 0.000 0.000 0.242 169 I C 2.584 178.703 176.117 0.004 0.000 1.091 169 I CA 1.182 62.487 61.300 0.008 0.000 1.368 169 I CB -0.383 37.609 38.000 -0.012 0.000 1.058 169 I HN 0.243 nan 8.210 nan 0.000 0.410 170 M N 0.216 119.811 119.600 -0.008 0.000 2.082 170 M HA -0.297 4.183 4.480 0.000 0.000 0.258 170 M C 2.490 178.781 176.300 -0.015 0.000 1.069 170 M CA 2.105 57.395 55.300 -0.015 0.000 1.102 170 M CB -0.239 32.344 32.600 -0.027 0.000 1.336 170 M HN 0.375 nan 8.290 nan 0.000 0.404 171 C N 0.269 119.558 119.300 -0.017 0.000 2.446 171 C HA -0.028 4.432 4.460 0.000 0.000 0.277 171 C C 2.997 177.994 174.990 0.011 0.000 1.275 171 C CA 0.950 59.963 59.018 -0.008 0.000 1.727 171 C CB -1.559 26.174 27.740 -0.011 0.000 2.010 171 C HN 0.751 nan 8.230 nan 0.000 0.486 172 A N 0.509 123.344 122.820 0.025 0.000 1.933 172 A HA 0.085 4.405 4.320 0.000 0.000 0.218 172 A C 2.322 179.913 177.584 0.013 0.000 1.175 172 A CA 1.934 53.989 52.037 0.031 0.000 0.628 172 A CB -0.754 18.273 19.000 0.044 0.000 0.814 172 A HN 0.579 nan 8.150 nan 0.000 0.444 173 A N -0.110 122.714 122.820 0.006 0.000 2.015 173 A HA -0.056 4.264 4.320 0.000 0.000 0.219 173 A C 2.317 179.896 177.584 -0.009 0.000 1.163 173 A CA 2.173 54.210 52.037 0.000 0.000 0.646 173 A CB -1.385 17.616 19.000 0.002 0.000 0.806 173 A HN 0.813 nan 8.150 nan 0.000 0.448 174 T N -2.068 112.477 114.554 -0.015 0.000 2.946 174 T HA -0.025 4.325 4.350 0.000 0.000 0.271 174 T C 1.050 175.732 174.700 -0.031 0.000 1.104 174 T CA 1.446 63.529 62.100 -0.028 0.000 1.114 174 T CB -0.371 68.475 68.868 -0.038 0.000 0.867 174 T HN 0.320 nan 8.240 nan 0.000 0.513 175 L N 0.358 121.565 121.223 -0.027 0.000 3.066 175 L HA 0.596 4.936 4.340 0.000 0.000 0.265 175 L C 0.937 177.790 176.870 -0.028 0.000 1.232 175 L CA -0.648 54.171 54.840 -0.035 0.000 1.031 175 L CB -0.003 42.028 42.059 -0.046 0.000 1.379 175 L HN 0.276 nan 8.230 nan 0.000 0.563 176 A N -0.101 122.707 122.820 -0.019 0.000 2.256 176 A HA 0.467 4.787 4.320 0.000 0.000 0.318 176 A C -0.065 177.510 177.584 -0.015 0.000 1.103 176 A CA -0.392 51.637 52.037 -0.014 0.000 0.860 176 A CB 0.559 19.556 19.000 -0.005 0.000 1.182 176 A HN 0.258 nan 8.150 nan 0.000 0.501 177 E N 0.173 120.366 120.200 -0.012 0.000 2.129 177 E HA 0.437 4.787 4.350 0.000 0.000 0.283 177 E C 0.702 177.297 176.600 -0.008 0.000 1.080 177 E CA 1.004 57.397 56.400 -0.011 0.000 0.867 177 E CB 0.413 30.107 29.700 -0.010 0.000 1.056 177 E HN 1.239 nan 8.360 nan 0.000 0.404 178 G N 2.876 111.670 108.800 -0.010 0.000 2.545 178 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 178 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 178 G C -0.378 174.518 174.900 -0.007 0.000 1.314 178 G CA -0.658 44.437 45.100 -0.008 0.000 0.906 178 G HN 0.455 nan 8.290 nan 0.000 0.563 179 T N 1.399 115.951 114.554 -0.004 0.000 2.771 179 T HA 0.666 5.016 4.350 0.000 0.000 0.281 179 T C 0.081 174.787 174.700 0.011 0.000 0.982 179 T CA 0.358 62.457 62.100 -0.002 0.000 0.978 179 T CB 1.410 70.273 68.868 -0.009 0.000 0.930 179 T HN 0.746 nan 8.240 nan 0.000 0.447 180 T N 3.987 118.551 114.554 0.016 0.000 2.824 180 T HA 0.631 4.981 4.350 0.000 0.000 0.280 180 T C -0.170 174.559 174.700 0.049 0.000 0.995 180 T CA -0.510 61.611 62.100 0.034 0.000 1.009 180 T CB 0.630 69.512 68.868 0.024 0.000 0.955 180 T HN 0.413 nan 8.240 nan 0.000 0.452 181 I N 3.463 124.092 120.570 0.099 0.000 2.439 181 I HA 0.421 4.591 4.170 0.000 0.000 0.285 181 I C -0.572 175.618 176.117 0.123 0.000 1.021 181 I CA -0.730 60.653 61.300 0.137 0.000 1.091 181 I CB 1.600 39.731 38.000 0.218 0.000 1.242 181 I HN 0.464 nan 8.210 nan 0.000 0.439 182 I N 6.032 126.637 120.570 0.058 0.000 2.304 182 I HA 0.271 4.441 4.170 0.000 0.000 0.291 182 I C 0.052 176.174 176.117 0.008 0.000 1.018 182 I CA -0.531 60.776 61.300 0.012 0.000 1.260 182 I CB 0.732 38.733 38.000 0.001 0.000 1.390 182 I HN 0.451 nan 8.210 nan 0.000 0.475 183 E N 5.923 126.103 120.200 -0.033 0.000 2.231 183 E HA 0.164 4.514 4.350 0.000 0.000 0.277 183 E C 0.064 176.646 176.600 -0.030 0.000 0.999 183 E CA -0.468 55.917 56.400 -0.025 0.000 0.827 183 E CB 1.527 31.186 29.700 -0.068 0.000 1.101 183 E HN 0.654 nan 8.360 nan 0.000 0.393 184 N N 0.515 119.207 118.700 -0.012 0.000 2.780 184 N HA -0.214 4.526 4.740 0.000 0.000 0.248 184 N C -0.689 174.815 175.510 -0.010 0.000 1.102 184 N CA 0.174 53.217 53.050 -0.012 0.000 0.697 184 N CB -0.409 38.066 38.487 -0.021 0.000 1.028 184 N HN 0.551 nan 8.380 nan 0.000 0.554 185 A N 0.337 123.155 122.820 -0.003 0.000 2.366 185 A HA 0.660 4.980 4.320 0.000 0.000 0.249 185 A C 0.801 178.391 177.584 0.009 0.000 1.084 185 A CA 0.387 52.424 52.037 -0.000 0.000 0.794 185 A CB 0.651 19.653 19.000 0.004 0.000 1.034 185 A HN 0.585 nan 8.150 nan 0.000 0.491 186 A N 0.566 123.394 122.820 0.013 0.000 2.388 186 A HA 0.519 4.839 4.320 0.000 0.000 0.257 186 A C 0.691 178.298 177.584 0.039 0.000 1.095 186 A CA -0.321 51.733 52.037 0.028 0.000 0.791 186 A CB 0.093 19.112 19.000 0.032 0.000 1.029 186 A HN 0.769 nan 8.150 nan 0.000 0.489 187 R N 0.422 120.963 120.500 0.067 0.000 2.432 187 R HA 0.174 4.514 4.340 0.000 0.000 0.260 187 R C -0.469 175.892 176.300 0.102 0.000 0.935 187 R CA -0.129 56.027 56.100 0.094 0.000 1.080 187 R CB 0.125 30.498 30.300 0.122 0.000 1.155 187 R HN 0.776 nan 8.270 nan 0.000 0.531 188 E N 1.311 121.531 120.200 0.032 0.000 2.568 188 E HA -0.074 4.276 4.350 0.000 0.000 0.262 188 E C -1.582 174.912 176.600 -0.178 0.000 0.961 188 E CA -0.848 55.470 56.400 -0.135 0.000 0.945 188 E CB 0.427 30.089 29.700 -0.063 0.000 0.924 188 E HN -0.050 nan 8.360 nan 0.000 0.467 189 P HA -0.187 nan 4.420 nan 0.000 0.217 189 P C 0.326 177.573 177.300 -0.089 0.000 1.148 189 P CA 1.265 64.255 63.100 -0.184 0.000 0.828 189 P CB 0.278 31.846 31.700 -0.220 0.000 0.783 190 E N -1.114 119.034 120.200 -0.087 0.000 2.268 190 E HA -0.077 4.273 4.350 0.000 0.000 0.195 190 E C 1.925 178.495 176.600 -0.050 0.000 0.995 190 E CA 0.682 57.054 56.400 -0.048 0.000 0.836 190 E CB -0.735 28.948 29.700 -0.027 0.000 0.763 190 E HN 0.300 nan 8.360 nan 0.000 0.491 191 I N -0.258 120.286 120.570 -0.044 0.000 2.406 191 I HA -0.180 3.990 4.170 0.000 0.000 0.249 191 I C 1.852 177.950 176.117 -0.032 0.000 1.122 191 I CA 0.455 61.730 61.300 -0.041 0.000 1.431 191 I CB -0.046 37.944 38.000 -0.017 0.000 1.087 191 I HN 0.023 nan 8.210 nan 0.000 0.424 192 V N 0.821 120.724 119.914 -0.018 0.000 2.261 192 V HA -0.323 3.797 4.120 0.000 0.000 0.246 192 V C 2.169 178.275 176.094 0.019 0.000 1.047 192 V CA 2.216 64.518 62.300 0.003 0.000 1.015 192 V CB -0.593 31.237 31.823 0.011 0.000 0.642 192 V HN 0.375 nan 8.190 nan 0.000 0.446 193 D N -0.165 120.253 120.400 0.029 0.000 2.104 193 D HA -0.161 4.479 4.640 0.000 0.000 0.194 193 D C 2.280 178.563 176.300 -0.029 0.000 0.994 193 D CA 1.927 55.978 54.000 0.085 0.000 0.830 193 D CB -0.207 40.650 40.800 0.096 0.000 0.959 193 D HN 0.406 nan 8.370 nan 0.000 0.452 194 T N -0.363 114.149 114.554 -0.069 0.000 2.746 194 T HA -0.109 4.241 4.350 0.000 0.000 0.267 194 T C 1.897 176.563 174.700 -0.056 0.000 1.039 194 T CA 1.418 63.458 62.100 -0.101 0.000 1.142 194 T CB -0.385 68.397 68.868 -0.143 0.000 0.866 194 T HN 0.221 nan 8.240 nan 0.000 0.444 195 A N 2.336 125.126 122.820 -0.051 0.000 1.898 195 A HA -0.131 4.189 4.320 0.000 0.000 0.216 195 A C 2.239 179.789 177.584 -0.057 0.000 1.181 195 A CA 1.425 53.436 52.037 -0.044 0.000 0.620 195 A CB -0.574 18.411 19.000 -0.025 0.000 0.819 195 A HN 0.369 nan 8.150 nan 0.000 0.442 196 N N -0.941 117.736 118.700 -0.038 0.000 2.244 196 N HA -0.118 4.622 4.740 0.000 0.000 0.183 196 N C 1.358 176.763 175.510 -0.176 0.000 1.016 196 N CA 1.377 54.425 53.050 -0.003 0.000 0.866 196 N CB -0.603 37.994 38.487 0.184 0.000 0.980 196 N HN 0.567 nan 8.380 nan 0.000 0.430 197 F N 1.670 121.188 119.950 -0.720 0.000 2.102 197 F HA -0.039 4.488 4.527 0.000 0.000 0.298 197 F C 2.011 177.602 175.800 -0.347 0.000 1.105 197 F CA 1.072 58.547 58.000 -0.875 0.000 1.239 197 F CB -0.442 38.006 39.000 -0.920 0.000 0.991 197 F HN -0.075 nan 8.300 nan 0.000 0.474 198 L N 0.034 121.058 121.223 -0.333 0.000 2.042 198 L HA -0.257 4.083 4.340 0.000 0.000 0.210 198 L C 2.543 179.248 176.870 -0.274 0.000 1.076 198 L CA 1.570 56.213 54.840 -0.329 0.000 0.749 198 L CB -0.706 41.274 42.059 -0.132 0.000 0.893 198 L HN 0.227 nan 8.230 nan 0.000 0.432 199 I N -0.674 119.787 120.570 -0.181 0.000 2.226 199 I HA -0.289 3.881 4.170 0.000 0.000 0.245 199 I C 2.454 178.492 176.117 -0.132 0.000 1.100 199 I CA 1.444 62.673 61.300 -0.118 0.000 1.374 199 I CB -0.403 37.563 38.000 -0.057 0.000 1.057 199 I HN 0.238 nan 8.210 nan 0.000 0.413 200 T N 1.196 115.654 114.554 -0.161 0.000 2.803 200 T HA -0.137 4.213 4.350 0.000 0.000 0.269 200 T C 1.710 176.297 174.700 -0.188 0.000 1.052 200 T CA 1.181 63.206 62.100 -0.125 0.000 1.136 200 T CB -0.223 68.614 68.868 -0.053 0.000 0.864 200 T HN 0.288 nan 8.240 nan 0.000 0.467 201 L N -0.039 120.994 121.223 -0.316 0.000 2.599 201 L HA 0.254 4.594 4.340 0.000 0.000 0.230 201 L C 1.817 178.590 176.870 -0.163 0.000 1.141 201 L CA 0.443 55.120 54.840 -0.271 0.000 0.877 201 L CB -0.187 41.639 42.059 -0.388 0.000 1.009 201 L HN 0.483 nan 8.230 nan 0.000 0.447 202 G N -0.317 108.401 108.800 -0.137 0.000 2.143 202 G HA2 -0.138 3.822 3.960 0.000 0.000 0.175 202 G HA3 -0.138 3.822 3.960 0.000 0.000 0.175 202 G C 0.233 175.081 174.900 -0.086 0.000 1.004 202 G CA -0.186 44.859 45.100 -0.092 0.000 0.671 202 G HN 0.416 nan 8.290 nan 0.000 0.512 203 A N -0.109 122.649 122.820 -0.104 0.000 2.287 203 A HA 0.760 5.080 4.320 0.000 0.000 0.273 203 A C 0.410 177.958 177.584 -0.062 0.000 1.091 203 A CA -0.022 51.965 52.037 -0.083 0.000 0.817 203 A CB 0.561 19.504 19.000 -0.095 0.000 1.069 203 A HN 0.349 nan 8.150 nan 0.000 0.492 204 K N 1.137 121.510 120.400 -0.046 0.000 2.464 204 K HA 0.563 4.883 4.320 0.000 0.000 0.252 204 K C -1.518 175.065 176.600 -0.028 0.000 1.000 204 K CA 0.321 56.588 56.287 -0.034 0.000 0.951 204 K CB 1.014 33.497 32.500 -0.028 0.000 1.183 204 K HN 0.576 nan 8.250 nan 0.000 0.445 205 I N 1.593 122.147 120.570 -0.026 0.000 2.582 205 I HA 0.306 4.476 4.170 0.000 0.000 0.292 205 I C -0.400 175.710 176.117 -0.012 0.000 1.066 205 I CA -0.649 60.639 61.300 -0.020 0.000 1.053 205 I CB 2.300 40.285 38.000 -0.025 0.000 1.241 205 I HN 0.524 nan 8.210 nan 0.000 0.421 206 S N 2.476 118.172 115.700 -0.006 0.000 2.546 206 S HA 0.813 5.283 4.470 0.000 0.000 0.274 206 S C 0.163 174.765 174.600 0.004 0.000 1.121 206 S CA -0.014 58.186 58.200 -0.001 0.000 0.887 206 S CB 2.033 65.232 63.200 -0.002 0.000 1.094 206 S HN 1.319 nan 8.310 nan 0.000 0.474 207 G N 1.022 109.826 108.800 0.007 0.000 2.176 207 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 207 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 207 G C 0.092 175.000 174.900 0.013 0.000 0.986 207 G CA 0.035 45.141 45.100 0.011 0.000 0.643 207 G HN 1.270 nan 8.290 nan 0.000 0.522 208 Q N 0.359 120.165 119.800 0.010 0.000 2.286 208 Q HA 0.380 4.720 4.340 0.000 0.000 0.290 208 Q C 1.185 177.197 176.000 0.020 0.000 1.049 208 Q CA 1.091 56.900 55.803 0.011 0.000 0.923 208 Q CB 0.823 29.565 28.738 0.006 0.000 1.183 208 Q HN 1.848 nan 8.270 nan 0.000 0.383 209 G N 2.121 110.937 108.800 0.026 0.000 2.195 209 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 209 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 209 G C 0.225 175.151 174.900 0.044 0.000 0.984 209 G CA 0.424 45.549 45.100 0.043 0.000 0.633 209 G HN 1.184 nan 8.290 nan 0.000 0.525 210 T N -2.049 112.523 114.554 0.030 0.000 2.927 210 T HA 0.562 4.912 4.350 0.000 0.000 0.286 210 T C 1.005 175.719 174.700 0.023 0.000 1.040 210 T CA 0.640 62.755 62.100 0.025 0.000 1.010 210 T CB 1.752 70.632 68.868 0.019 0.000 1.177 210 T HN 0.189 nan 8.240 nan 0.000 0.546 211 D N -0.735 119.676 120.400 0.018 0.000 2.371 211 D HA -0.017 4.623 4.640 0.000 0.000 0.221 211 D C 0.747 177.057 176.300 0.017 0.000 0.986 211 D CA 0.341 54.350 54.000 0.015 0.000 0.899 211 D CB -0.090 40.717 40.800 0.011 0.000 0.902 211 D HN 0.592 nan 8.370 nan 0.000 0.530 212 R N 0.448 120.960 120.500 0.021 0.000 2.388 212 R HA 0.509 4.849 4.340 0.000 0.000 0.314 212 R C -1.206 175.108 176.300 0.024 0.000 0.959 212 R CA -0.549 55.568 56.100 0.028 0.000 0.851 212 R CB 0.633 30.954 30.300 0.035 0.000 1.168 212 R HN -0.021 nan 8.270 nan 0.000 0.472 213 I N 4.806 125.390 120.570 0.023 0.000 2.404 213 I HA 0.351 4.522 4.170 0.000 0.000 0.293 213 I C -0.539 175.590 176.117 0.021 0.000 0.992 213 I CA -1.236 60.074 61.300 0.016 0.000 1.149 213 I CB 2.090 40.095 38.000 0.008 0.000 1.315 213 I HN 0.280 nan 8.210 nan 0.000 0.446 214 V N 7.397 127.319 119.914 0.013 0.000 2.384 214 V HA 0.443 4.563 4.120 0.000 0.000 0.287 214 V C -0.281 175.814 176.094 0.002 0.000 1.020 214 V CA -0.452 61.855 62.300 0.012 0.000 0.850 214 V CB 1.740 33.566 31.823 0.006 0.000 0.987 214 V HN 0.427 nan 8.190 nan 0.000 0.436 215 I N 3.924 124.495 120.570 0.003 0.000 2.389 215 I HA 0.435 4.605 4.170 0.000 0.000 0.288 215 I C -0.133 175.979 176.117 -0.008 0.000 0.999 215 I CA -0.430 60.866 61.300 -0.006 0.000 1.129 215 I CB 1.851 39.846 38.000 -0.007 0.000 1.288 215 I HN 0.621 nan 8.210 nan 0.000 0.444 216 E N 4.682 124.874 120.200 -0.014 0.000 2.081 216 E HA 0.547 4.897 4.350 0.000 0.000 0.281 216 E C 0.251 176.839 176.600 -0.020 0.000 0.986 216 E CA -0.482 55.909 56.400 -0.015 0.000 0.796 216 E CB 1.007 30.697 29.700 -0.017 0.000 1.085 216 E HN 0.758 nan 8.360 nan 0.000 0.398 217 G N 3.076 111.865 108.800 -0.018 0.000 2.353 217 G HA2 0.337 4.297 3.960 0.000 0.000 0.239 217 G HA3 0.337 4.297 3.960 0.000 0.000 0.239 217 G C -0.042 174.842 174.900 -0.026 0.000 1.295 217 G CA 0.153 45.240 45.100 -0.022 0.000 0.884 217 G HN 0.564 nan 8.290 nan 0.000 0.537 218 V N 0.008 119.903 119.914 -0.032 0.000 3.103 218 V HA 0.673 4.793 4.120 0.000 0.000 0.318 218 V C 0.930 177.001 176.094 -0.039 0.000 1.114 218 V CA -0.204 62.075 62.300 -0.035 0.000 1.020 218 V CB 2.078 33.876 31.823 -0.040 0.000 1.085 218 V HN 0.882 nan 8.190 nan 0.000 0.446 219 E N 1.399 121.576 120.200 -0.038 0.000 2.385 219 E HA 0.162 4.512 4.350 0.000 0.000 0.194 219 E C 0.598 177.167 176.600 -0.052 0.000 1.013 219 E CA 0.062 56.437 56.400 -0.042 0.000 0.866 219 E CB 0.310 29.988 29.700 -0.036 0.000 0.832 219 E HN 0.822 nan 8.360 nan 0.000 0.500 220 R N -0.021 120.448 120.500 -0.052 0.000 2.664 220 R HA 0.439 4.779 4.340 0.000 0.000 0.266 220 R C -1.783 174.481 176.300 -0.060 0.000 1.046 220 R CA -0.828 55.236 56.100 -0.060 0.000 0.885 220 R CB 0.815 31.082 30.300 -0.055 0.000 1.254 220 R HN 0.020 nan 8.270 nan 0.000 0.465 221 L N 1.119 122.303 121.223 -0.065 0.000 2.334 221 L HA 0.656 4.996 4.340 0.000 0.000 0.273 221 L C 0.767 177.599 176.870 -0.064 0.000 1.013 221 L CA -0.570 54.225 54.840 -0.075 0.000 0.816 221 L CB 2.152 44.157 42.059 -0.091 0.000 1.278 221 L HN 0.983 nan 8.230 nan 0.000 0.431 222 G N 0.272 109.028 108.800 -0.073 0.000 3.022 222 G HA2 0.677 4.637 3.960 0.000 0.000 0.157 222 G HA3 0.677 4.637 3.960 0.000 0.000 0.157 222 G C -0.202 174.668 174.900 -0.050 0.000 1.468 222 G CA 0.134 45.203 45.100 -0.050 0.000 1.058 222 G HN 0.751 nan 8.290 nan 0.000 0.581 223 G N -2.872 105.907 108.800 -0.034 0.000 3.251 223 G HA2 0.745 4.705 3.960 0.000 0.000 0.248 223 G HA3 0.745 4.705 3.960 0.000 0.000 0.248 223 G C -0.214 174.676 174.900 -0.016 0.000 1.320 223 G CA 0.038 45.131 45.100 -0.011 0.000 0.982 223 G HN 1.860 nan 8.290 nan 0.000 0.575 224 G N -2.710 106.111 108.800 0.035 0.000 2.350 224 G HA2 0.482 4.442 3.960 0.000 0.000 0.282 224 G HA3 0.482 4.442 3.960 0.000 0.000 0.282 224 G C -1.977 172.990 174.900 0.112 0.000 1.314 224 G CA 0.097 45.228 45.100 0.051 0.000 0.915 224 G HN 1.333 nan 8.290 nan 0.000 0.499 225 V N 0.349 120.338 119.914 0.125 0.000 2.656 225 V HA 0.765 4.885 4.120 0.000 0.000 0.307 225 V C -1.224 175.009 176.094 0.231 0.000 1.051 225 V CA -0.569 61.820 62.300 0.149 0.000 0.893 225 V CB 1.629 33.502 31.823 0.084 0.000 0.999 225 V HN 0.969 nan 8.190 nan 0.000 0.426 226 Y N 3.918 124.282 120.300 0.106 0.000 2.470 226 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 226 Y C -0.300 175.624 175.900 0.040 0.000 1.021 226 Y CA -0.780 57.390 58.100 0.118 0.000 1.025 226 Y CB 1.692 40.334 38.460 0.304 0.000 1.266 226 Y HN 0.619 nan 8.280 nan 0.000 0.448 227 R N 5.018 125.240 120.500 -0.464 0.000 2.294 227 R HA 0.627 4.967 4.340 0.000 0.000 0.319 227 R C -1.470 174.675 176.300 -0.259 0.000 0.984 227 R CA -0.566 55.369 56.100 -0.275 0.000 0.861 227 R CB 0.978 31.140 30.300 -0.231 0.000 1.104 227 R HN 0.596 nan 8.270 nan 0.000 0.451 228 V N 6.524 126.418 119.914 -0.032 0.000 2.637 228 V HA 0.064 4.184 4.120 0.000 0.000 0.296 228 V C 0.933 177.025 176.094 -0.004 0.000 1.046 228 V CA -0.329 61.996 62.300 0.043 0.000 1.066 228 V CB 0.836 32.672 31.823 0.021 0.000 0.968 228 V HN 0.692 nan 8.190 nan 0.000 0.483 229 L N 5.217 126.454 121.223 0.023 0.000 2.474 229 L HA 0.507 4.847 4.340 0.000 0.000 0.259 229 L C -2.350 174.521 176.870 0.000 0.000 1.232 229 L CA -1.470 53.371 54.840 0.002 0.000 0.821 229 L CB -0.171 41.895 42.059 0.013 0.000 1.108 229 L HN 0.349 nan 8.230 nan 0.000 0.495 230 P HA 0.047 nan 4.420 nan 0.000 0.272 230 P C -1.243 176.063 177.300 0.011 0.000 1.223 230 P CA -0.101 63.006 63.100 0.012 0.000 0.784 230 P CB 0.386 32.097 31.700 0.019 0.000 0.923 231 D N 2.033 122.446 120.400 0.022 0.000 2.365 231 D HA 0.017 4.657 4.640 0.000 0.000 0.237 231 D C 1.334 177.650 176.300 0.026 0.000 1.190 231 D CA -0.166 53.842 54.000 0.014 0.000 0.867 231 D CB 0.571 41.379 40.800 0.013 0.000 1.050 231 D HN 0.328 nan 8.370 nan 0.000 0.491 232 R N 3.779 124.281 120.500 0.003 0.000 2.115 232 R HA -0.114 4.226 4.340 0.000 0.000 0.230 232 R C 1.429 177.739 176.300 0.016 0.000 1.111 232 R CA 0.537 56.642 56.100 0.008 0.000 0.976 232 R CB -0.157 30.131 30.300 -0.020 0.000 0.870 232 R HN 0.342 nan 8.270 nan 0.000 0.445 233 I N 1.902 122.470 120.570 -0.003 0.000 2.252 233 I HA -0.159 4.011 4.170 0.000 0.000 0.245 233 I C 2.529 178.686 176.117 0.067 0.000 1.102 233 I CA 1.313 62.616 61.300 0.004 0.000 1.385 233 I CB -1.258 36.717 38.000 -0.041 0.000 1.064 233 I HN 0.347 nan 8.210 nan 0.000 0.414 234 E N 0.858 121.109 120.200 0.085 0.000 2.077 234 E HA -0.193 4.157 4.350 0.000 0.000 0.193 234 E C 2.054 178.804 176.600 0.251 0.000 0.989 234 E CA 1.958 58.484 56.400 0.209 0.000 0.800 234 E CB 0.162 30.019 29.700 0.261 0.000 0.746 234 E HN 0.419 nan 8.360 nan 0.000 0.452 235 T N -0.219 114.456 114.554 0.201 0.000 2.684 235 T HA -0.155 4.195 4.350 0.000 0.000 0.267 235 T C 1.759 176.562 174.700 0.171 0.000 1.036 235 T CA 1.313 63.534 62.100 0.202 0.000 1.148 235 T CB -0.714 68.228 68.868 0.123 0.000 0.863 235 T HN 0.404 nan 8.240 nan 0.000 0.436 236 G N 1.037 109.904 108.800 0.111 0.000 2.422 236 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 236 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 236 G C 1.704 176.643 174.900 0.065 0.000 1.146 236 G CA 1.461 46.623 45.100 0.103 0.000 0.769 236 G HN 0.479 nan 8.290 nan 0.000 0.547 237 T N 0.955 115.514 114.554 0.008 0.000 2.777 237 T HA -0.049 4.301 4.350 0.000 0.000 0.266 237 T C 2.018 176.588 174.700 -0.216 0.000 1.040 237 T CA 0.980 62.990 62.100 -0.149 0.000 1.141 237 T CB -0.281 68.427 68.868 -0.267 0.000 0.868 237 T HN 0.223 nan 8.240 nan 0.000 0.444 238 F N 0.984 120.946 119.950 0.019 0.000 2.234 238 F HA 0.215 4.742 4.527 0.000 0.000 0.296 238 F C 2.082 177.875 175.800 -0.012 0.000 1.089 238 F CA 0.245 58.242 58.000 -0.005 0.000 1.343 238 F CB -0.781 38.225 39.000 0.010 0.000 1.040 238 F HN 0.053 nan 8.300 nan 0.000 0.498 239 L N -0.782 120.547 121.223 0.176 0.000 2.042 239 L HA -0.230 4.110 4.340 0.000 0.000 0.210 239 L C 2.359 179.239 176.870 0.016 0.000 1.076 239 L CA 0.821 55.718 54.840 0.095 0.000 0.749 239 L CB -0.877 41.241 42.059 0.098 0.000 0.893 239 L HN -0.029 nan 8.230 nan 0.000 0.432 240 V N -0.106 119.783 119.914 -0.040 0.000 2.427 240 V HA -0.270 3.850 4.120 0.000 0.000 0.248 240 V C 2.761 178.790 176.094 -0.107 0.000 1.051 240 V CA 1.621 63.828 62.300 -0.154 0.000 1.048 240 V CB -0.779 30.894 31.823 -0.251 0.000 0.666 240 V HN 0.483 nan 8.190 nan 0.000 0.456 241 A N 0.195 122.978 122.820 -0.061 0.000 1.892 241 A HA -0.253 4.067 4.320 0.000 0.000 0.218 241 A C 2.430 180.007 177.584 -0.011 0.000 1.188 241 A CA 2.557 54.575 52.037 -0.031 0.000 0.631 241 A CB -0.868 18.154 19.000 0.038 0.000 0.822 241 A HN 0.596 nan 8.150 nan 0.000 0.447 242 A N -0.428 122.399 122.820 0.012 0.000 1.873 242 A HA 0.198 4.518 4.320 0.000 0.000 0.215 242 A C 2.515 180.084 177.584 -0.025 0.000 1.186 242 A CA 2.096 54.133 52.037 -0.000 0.000 0.616 242 A CB -1.074 17.933 19.000 0.012 0.000 0.823 242 A HN 1.181 nan 8.150 nan 0.000 0.442 243 A N 0.321 123.117 122.820 -0.041 0.000 2.019 243 A HA -0.041 4.279 4.320 0.000 0.000 0.219 243 A C 2.042 179.592 177.584 -0.057 0.000 1.164 243 A CA 1.483 53.488 52.037 -0.052 0.000 0.644 243 A CB -0.777 18.178 19.000 -0.076 0.000 0.805 243 A HN 0.961 nan 8.150 nan 0.000 0.449 244 I N -2.913 117.618 120.570 -0.066 0.000 3.228 244 I HA 0.045 4.215 4.170 0.000 0.000 0.279 244 I C 1.658 177.752 176.117 -0.038 0.000 1.221 244 I CA 1.219 62.484 61.300 -0.059 0.000 1.458 244 I CB -0.004 37.952 38.000 -0.073 0.000 1.105 244 I HN 0.209 nan 8.210 nan 0.000 0.445 245 S N 0.747 116.427 115.700 -0.033 0.000 2.597 245 S HA 0.286 4.756 4.470 0.000 0.000 0.224 245 S C 0.883 175.472 174.600 -0.019 0.000 0.955 245 S CA -0.548 57.638 58.200 -0.024 0.000 0.933 245 S CB -0.318 62.869 63.200 -0.022 0.000 0.788 245 S HN 0.555 nan 8.310 nan 0.000 0.488 246 R N 0.133 120.621 120.500 -0.019 0.000 3.641 246 R HA -0.133 4.207 4.340 0.000 0.000 0.286 246 R C 0.710 176.999 176.300 -0.019 0.000 1.153 246 R CA 0.418 56.510 56.100 -0.014 0.000 0.775 246 R CB -2.402 27.895 30.300 -0.005 0.000 1.215 246 R HN 0.630 nan 8.270 nan 0.000 0.474 247 G N 0.712 109.496 108.800 -0.026 0.000 2.736 247 G HA2 0.602 4.562 3.960 0.000 0.000 0.229 247 G HA3 0.602 4.562 3.960 0.000 0.000 0.229 247 G C -0.534 174.336 174.900 -0.050 0.000 1.380 247 G CA -0.186 44.895 45.100 -0.031 0.000 1.040 247 G HN 0.152 nan 8.290 nan 0.000 0.568 248 K N -1.716 118.657 120.400 -0.046 0.000 2.542 248 K HA 0.691 5.011 4.320 0.000 0.000 0.259 248 K C -1.999 174.580 176.600 -0.035 0.000 0.932 248 K CA -0.791 55.461 56.287 -0.058 0.000 0.820 248 K CB 2.337 34.785 32.500 -0.088 0.000 1.345 248 K HN 0.522 nan 8.250 nan 0.000 0.432 249 I N 3.384 123.942 120.570 -0.020 0.000 2.841 249 I HA 0.454 4.624 4.170 0.000 0.000 0.298 249 I C -1.682 174.444 176.117 0.014 0.000 1.304 249 I CA -1.211 60.085 61.300 -0.007 0.000 1.019 249 I CB 1.892 39.900 38.000 0.014 0.000 1.282 249 I HN 0.666 nan 8.210 nan 0.000 0.432 250 I N 5.394 125.964 120.570 -0.001 0.000 2.465 250 I HA 0.345 4.515 4.170 0.000 0.000 0.291 250 I C -0.697 175.440 176.117 0.034 0.000 1.014 250 I CA -0.546 60.773 61.300 0.031 0.000 1.093 250 I CB 1.345 39.320 38.000 -0.042 0.000 1.267 250 I HN 0.473 nan 8.210 nan 0.000 0.431 251 C N 6.232 125.594 119.300 0.104 0.000 2.303 251 C HA 0.561 5.021 4.460 0.000 0.000 0.326 251 C C 0.605 175.669 174.990 0.123 0.000 1.285 251 C CA -0.734 58.333 59.018 0.081 0.000 1.675 251 C CB 0.710 28.513 27.740 0.105 0.000 2.289 251 C HN 0.613 nan 8.230 nan 0.000 0.512 252 R N 2.427 122.966 120.500 0.065 0.000 2.668 252 R HA 0.341 4.681 4.340 0.000 0.000 0.279 252 R C 0.055 176.396 176.300 0.067 0.000 0.976 252 R CA -0.496 55.653 56.100 0.082 0.000 0.978 252 R CB 0.515 30.830 30.300 0.025 0.000 1.133 252 R HN 0.801 nan 8.270 nan 0.000 0.484 253 N N -1.029 117.718 118.700 0.078 0.000 2.783 253 N HA -0.179 4.561 4.740 0.000 0.000 0.247 253 N C -1.166 174.375 175.510 0.051 0.000 1.089 253 N CA 1.107 54.189 53.050 0.053 0.000 0.690 253 N CB -0.913 37.593 38.487 0.030 0.000 0.991 253 N HN 0.760 nan 8.380 nan 0.000 0.552 254 A N -0.123 122.735 122.820 0.064 0.000 2.269 254 A HA 0.741 5.061 4.320 0.000 0.000 0.327 254 A C 0.179 177.772 177.584 0.014 0.000 1.112 254 A CA -0.416 51.649 52.037 0.046 0.000 0.865 254 A CB 1.191 20.227 19.000 0.060 0.000 1.227 254 A HN 0.224 nan 8.150 nan 0.000 0.498 255 Q N 0.456 120.258 119.800 0.002 0.000 2.932 255 Q HA 0.321 4.661 4.340 0.000 0.000 0.248 255 Q C -2.284 173.703 176.000 -0.022 0.000 0.982 255 Q CA -1.759 54.035 55.803 -0.015 0.000 0.730 255 Q CB 1.205 29.937 28.738 -0.009 0.000 1.249 255 Q HN 0.423 nan 8.270 nan 0.000 0.476 256 P HA -0.198 nan 4.420 nan 0.000 0.216 256 P C 0.575 177.858 177.300 -0.028 0.000 1.150 256 P CA 1.517 64.585 63.100 -0.054 0.000 0.843 256 P CB 0.156 31.785 31.700 -0.119 0.000 0.787 257 D N -2.143 118.242 120.400 -0.024 0.000 2.403 257 D HA -0.106 4.534 4.640 0.000 0.000 0.227 257 D C 1.276 177.599 176.300 0.038 0.000 0.995 257 D CA 1.156 55.156 54.000 -0.000 0.000 0.928 257 D CB -1.411 39.389 40.800 -0.001 0.000 0.887 257 D HN 0.078 nan 8.370 nan 0.000 0.529 258 T N -0.584 113.991 114.554 0.034 0.000 3.065 258 T HA 0.233 4.583 4.350 0.000 0.000 0.252 258 T C 1.079 175.831 174.700 0.087 0.000 1.099 258 T CA 0.038 62.172 62.100 0.056 0.000 1.063 258 T CB 0.094 68.963 68.868 0.002 0.000 0.948 258 T HN 0.150 nan 8.240 nan 0.000 0.506 259 L N 0.706 121.958 121.223 0.049 0.000 3.218 259 L HA 0.286 4.626 4.340 0.000 0.000 0.279 259 L C 0.856 177.737 176.870 0.018 0.000 1.287 259 L CA -0.249 54.610 54.840 0.030 0.000 1.024 259 L CB 0.562 42.635 42.059 0.023 0.000 1.409 259 L HN -0.024 nan 8.230 nan 0.000 0.580 260 D N 1.565 121.974 120.400 0.016 0.000 2.108 260 D HA -0.231 4.409 4.640 0.000 0.000 0.190 260 D C 2.171 178.472 176.300 0.002 0.000 0.995 260 D CA 1.840 55.839 54.000 -0.001 0.000 0.834 260 D CB 0.133 40.921 40.800 -0.019 0.000 0.967 260 D HN 0.376 nan 8.370 nan 0.000 0.446 261 A N 0.683 123.494 122.820 -0.014 0.000 1.917 261 A HA -0.181 4.139 4.320 0.000 0.000 0.219 261 A C 2.607 180.220 177.584 0.048 0.000 1.182 261 A CA 1.700 53.745 52.037 0.013 0.000 0.633 261 A CB -0.869 18.139 19.000 0.013 0.000 0.819 261 A HN 0.173 nan 8.150 nan 0.000 0.448 262 V N -0.002 119.905 119.914 -0.012 0.000 2.358 262 V HA -0.234 3.886 4.120 0.000 0.000 0.246 262 V C 2.552 178.740 176.094 0.156 0.000 1.047 262 V CA 1.904 64.220 62.300 0.027 0.000 1.035 262 V CB -0.652 31.154 31.823 -0.028 0.000 0.658 262 V HN 0.572 nan 8.190 nan 0.000 0.452 263 L N -0.096 121.187 121.223 0.099 0.000 2.056 263 L HA -0.104 4.236 4.340 0.000 0.000 0.207 263 L C 2.746 179.676 176.870 0.099 0.000 1.078 263 L CA 1.422 56.323 54.840 0.102 0.000 0.749 263 L CB -0.846 41.246 42.059 0.054 0.000 0.901 263 L HN 0.359 nan 8.230 nan 0.000 0.433 264 A N 0.083 122.946 122.820 0.072 0.000 1.908 264 A HA -0.246 4.074 4.320 0.000 0.000 0.218 264 A C 2.289 179.920 177.584 0.078 0.000 1.181 264 A CA 1.839 53.910 52.037 0.058 0.000 0.627 264 A CB -0.352 18.667 19.000 0.032 0.000 0.818 264 A HN 0.163 nan 8.150 nan 0.000 0.445 265 K N -0.246 120.217 120.400 0.105 0.000 2.097 265 K HA 0.070 4.390 4.320 0.000 0.000 0.205 265 K C 1.767 178.516 176.600 0.249 0.000 1.050 265 K CA 1.026 57.386 56.287 0.122 0.000 0.938 265 K CB -0.512 32.000 32.500 0.020 0.000 0.718 265 K HN 0.503 nan 8.250 nan 0.000 0.442 266 L N 0.070 121.480 121.223 0.313 0.000 2.083 266 L HA -0.197 4.143 4.340 0.000 0.000 0.209 266 L C 2.331 179.284 176.870 0.137 0.000 1.083 266 L CA 1.353 56.343 54.840 0.250 0.000 0.752 266 L CB -0.275 41.913 42.059 0.216 0.000 0.899 266 L HN 0.153 nan 8.230 nan 0.000 0.433 267 R N -0.085 120.481 120.500 0.111 0.000 2.073 267 R HA -0.165 4.175 4.340 0.000 0.000 0.234 267 R C 1.879 178.219 176.300 0.067 0.000 1.134 267 R CA 1.625 57.771 56.100 0.077 0.000 0.952 267 R CB -0.499 29.838 30.300 0.061 0.000 0.850 267 R HN 0.346 nan 8.270 nan 0.000 0.433 268 D N 0.675 121.115 120.400 0.066 0.000 2.221 268 D HA -0.138 4.502 4.640 0.000 0.000 0.204 268 D C 1.542 177.873 176.300 0.053 0.000 0.982 268 D CA 1.399 55.428 54.000 0.047 0.000 0.857 268 D CB -0.157 40.661 40.800 0.030 0.000 0.934 268 D HN 0.290 nan 8.370 nan 0.000 0.475 269 A N -0.449 122.419 122.820 0.079 0.000 2.206 269 A HA 0.373 4.693 4.320 0.000 0.000 0.211 269 A C 1.772 179.384 177.584 0.047 0.000 1.158 269 A CA 1.219 53.296 52.037 0.066 0.000 0.761 269 A CB -0.084 18.966 19.000 0.085 0.000 0.801 269 A HN 0.284 nan 8.150 nan 0.000 0.473 270 G N -2.543 106.288 108.800 0.052 0.000 2.154 270 G HA2 0.201 4.161 3.960 0.000 0.000 0.186 270 G HA3 0.201 4.161 3.960 0.000 0.000 0.186 270 G C 0.264 175.198 174.900 0.056 0.000 1.000 270 G CA 0.099 45.228 45.100 0.049 0.000 0.664 270 G HN 1.432 nan 8.290 nan 0.000 0.513 271 A N -0.092 122.762 122.820 0.056 0.000 2.302 271 A HA 0.630 4.950 4.320 0.000 0.000 0.285 271 A C -0.021 177.602 177.584 0.065 0.000 1.105 271 A CA 0.319 52.387 52.037 0.051 0.000 0.816 271 A CB 0.811 19.838 19.000 0.045 0.000 1.067 271 A HN 0.456 nan 8.150 nan 0.000 0.489 272 D N 1.459 121.896 120.400 0.062 0.000 2.412 272 D HA 0.498 5.138 4.640 0.000 0.000 0.224 272 D C -0.806 175.537 176.300 0.071 0.000 1.093 272 D CA 0.068 54.121 54.000 0.088 0.000 0.850 272 D CB 0.111 41.004 40.800 0.156 0.000 1.046 272 D HN 0.342 nan 8.370 nan 0.000 0.507 273 I N 2.974 123.590 120.570 0.076 0.000 2.433 273 I HA 0.345 4.515 4.170 0.000 0.000 0.292 273 I C 0.215 176.379 176.117 0.078 0.000 1.001 273 I CA -0.741 60.605 61.300 0.076 0.000 1.119 273 I CB 1.840 39.877 38.000 0.062 0.000 1.289 273 I HN 0.222 nan 8.210 nan 0.000 0.438 274 E N 5.064 125.331 120.200 0.112 0.000 2.288 274 E HA 0.629 4.979 4.350 0.000 0.000 0.268 274 E C -1.332 175.208 176.600 -0.100 0.000 0.885 274 E CA -0.852 55.596 56.400 0.081 0.000 0.767 274 E CB 3.421 33.264 29.700 0.238 0.000 1.220 274 E HN 0.403 nan 8.360 nan 0.000 0.427 275 V N -1.200 118.490 119.914 -0.373 0.000 2.735 275 V HA 0.891 5.011 4.120 0.000 0.000 0.310 275 V C 0.080 175.419 176.094 -1.259 0.000 1.061 275 V CA -0.467 61.374 62.300 -0.765 0.000 0.913 275 V CB 1.456 33.041 31.823 -0.397 0.000 1.005 275 V HN 0.748 nan 8.190 nan 0.000 0.428 276 G N 1.452 108.974 108.800 -2.129 0.000 2.782 276 G HA2 0.431 4.391 3.960 0.000 0.000 0.201 276 G HA3 0.431 4.391 3.960 0.000 0.000 0.201 276 G C 0.168 174.652 174.900 -0.693 0.000 1.374 276 G CA 0.204 44.390 45.100 -1.524 0.000 1.039 276 G HN 0.857 nan 8.290 nan 0.000 0.576 277 E N -0.668 119.339 120.200 -0.322 0.000 2.318 277 E HA -0.018 4.332 4.350 0.000 0.000 0.193 277 E C 0.190 176.726 176.600 -0.107 0.000 0.998 277 E CA 0.992 57.303 56.400 -0.149 0.000 0.859 277 E CB 0.311 29.989 29.700 -0.037 0.000 0.812 277 E HN 0.514 nan 8.360 nan 0.000 0.492 278 D N -0.652 119.708 120.400 -0.067 0.000 2.740 278 D HA 0.001 4.642 4.640 0.000 0.000 0.305 278 D C -0.381 176.013 176.300 0.156 0.000 1.583 278 D CA -0.474 53.547 54.000 0.035 0.000 0.790 278 D CB -0.885 39.962 40.800 0.077 0.000 1.187 278 D HN 0.166 nan 8.370 nan 0.000 0.447 279 W N 0.132 121.434 121.300 0.004 0.000 3.118 279 W HA 0.711 5.371 4.660 -0.000 0.000 0.328 279 W C -1.970 174.555 176.519 0.010 0.000 1.239 279 W CA -1.306 56.041 57.345 0.003 0.000 1.176 279 W CB 0.593 30.051 29.460 -0.003 0.000 1.433 279 W HN -0.296 nan 8.180 nan 0.000 0.562 280 I N 2.826 123.590 120.570 0.323 0.000 2.582 280 I HA 0.341 4.511 4.170 0.000 0.000 0.292 280 I C -0.105 176.241 176.117 0.381 0.000 1.066 280 I CA -0.738 60.686 61.300 0.207 0.000 1.053 280 I CB 2.581 40.631 38.000 0.084 0.000 1.241 280 I HN 0.466 nan 8.210 nan 0.000 0.421 281 S N 6.648 122.583 115.700 0.392 0.000 2.536 281 S HA 0.873 5.343 4.470 0.000 0.000 0.298 281 S C -1.034 173.658 174.600 0.153 0.000 1.083 281 S CA -0.722 57.644 58.200 0.278 0.000 0.995 281 S CB 2.399 65.796 63.200 0.327 0.000 1.058 281 S HN 0.645 nan 8.310 nan 0.000 0.488 282 L N 1.992 123.264 121.223 0.082 0.000 2.464 282 L HA 0.710 5.050 4.340 0.000 0.000 0.266 282 L C -2.125 174.726 176.870 -0.032 0.000 0.965 282 L CA -0.247 54.615 54.840 0.036 0.000 0.833 282 L CB 2.020 44.105 42.059 0.042 0.000 1.296 282 L HN 0.896 nan 8.230 nan 0.000 0.405 283 D N 4.652 124.998 120.400 -0.090 0.000 2.879 283 D HA 0.391 5.031 4.640 0.000 0.000 0.236 283 D C -0.237 175.918 176.300 -0.240 0.000 1.171 283 D CA -0.427 53.427 54.000 -0.244 0.000 0.868 283 D CB 1.996 42.514 40.800 -0.470 0.000 1.598 283 D HN 0.499 nan 8.370 nan 0.000 0.497 284 M N 1.606 121.088 119.600 -0.198 0.000 2.333 284 M HA 0.069 4.549 4.480 0.000 0.000 0.257 284 M C 0.048 176.346 176.300 -0.005 0.000 1.078 284 M CA -0.176 55.083 55.300 -0.069 0.000 1.005 284 M CB -0.516 32.067 32.600 -0.028 0.000 1.444 284 M HN 0.482 nan 8.290 nan 0.000 0.496 285 H N 1.243 120.322 119.070 0.014 0.000 2.404 285 H HA -0.194 4.362 4.556 0.000 0.000 0.323 285 H C 1.385 176.718 175.328 0.009 0.000 1.029 285 H CA 1.153 57.208 56.048 0.011 0.000 1.111 285 H CB -1.887 27.883 29.762 0.013 0.000 1.524 285 H HN 0.736 nan 8.280 nan 0.000 0.394 286 G N -0.811 108.030 108.800 0.067 0.000 2.179 286 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 286 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 286 G C 0.324 175.248 174.900 0.040 0.000 0.977 286 G CA 0.448 45.576 45.100 0.048 0.000 0.641 286 G HN 0.356 nan 8.290 nan 0.000 0.533 287 K N 0.327 120.755 120.400 0.046 0.000 2.144 287 K HA 0.444 4.764 4.320 0.000 0.000 0.270 287 K C 0.634 177.247 176.600 0.021 0.000 1.005 287 K CA -0.831 55.478 56.287 0.037 0.000 0.932 287 K CB 1.270 33.800 32.500 0.050 0.000 1.021 287 K HN 0.433 nan 8.250 nan 0.000 0.462 288 R N 3.192 123.703 120.500 0.018 0.000 2.390 288 R HA 0.172 4.512 4.340 0.000 0.000 0.291 288 R C -2.011 174.296 176.300 0.013 0.000 1.070 288 R CA -1.188 54.918 56.100 0.011 0.000 1.014 288 R CB 0.421 30.728 30.300 0.012 0.000 1.007 288 R HN 0.331 nan 8.270 nan 0.000 0.466 289 P HA 0.033 nan 4.420 nan 0.000 0.269 289 P C -1.189 176.120 177.300 0.015 0.000 1.215 289 P CA 0.072 63.176 63.100 0.007 0.000 0.780 289 P CB 0.670 32.362 31.700 -0.013 0.000 0.898 290 K N 0.897 121.310 120.400 0.021 0.000 2.130 290 K HA 0.491 4.811 4.320 0.000 0.000 0.268 290 K C 0.201 176.814 176.600 0.022 0.000 0.983 290 K CA -0.672 55.629 56.287 0.023 0.000 0.893 290 K CB 1.715 34.230 32.500 0.024 0.000 1.066 290 K HN 0.544 nan 8.250 nan 0.000 0.450 291 A N 2.087 124.918 122.820 0.017 0.000 2.531 291 A HA 0.235 4.555 4.320 0.000 0.000 0.236 291 A C 0.378 177.956 177.584 -0.010 0.000 1.062 291 A CA -0.216 51.825 52.037 0.008 0.000 0.760 291 A CB -0.087 18.916 19.000 0.006 0.000 0.995 291 A HN 0.540 nan 8.150 nan 0.000 0.501 292 V N 0.391 120.290 119.914 -0.025 0.000 3.126 292 V HA 0.656 4.776 4.120 0.000 0.000 0.314 292 V C -0.419 175.550 176.094 -0.209 0.000 1.138 292 V CA -1.257 60.997 62.300 -0.077 0.000 1.034 292 V CB 1.895 33.711 31.823 -0.013 0.000 1.075 292 V HN 0.880 nan 8.190 nan 0.000 0.442 293 N N 0.078 118.580 118.700 -0.330 0.000 2.372 293 N HA 0.775 5.515 4.740 0.000 0.000 0.291 293 N C -1.413 173.793 175.510 -0.507 0.000 1.024 293 N CA -0.568 52.113 53.050 -0.615 0.000 0.873 293 N CB 2.270 40.230 38.487 -0.879 0.000 1.206 293 N HN 0.619 nan 8.380 nan 0.000 0.486 294 V N 1.670 121.274 119.914 -0.517 0.000 2.789 294 V HA 0.492 4.612 4.120 0.000 0.000 0.311 294 V C -0.464 175.443 176.094 -0.313 0.000 1.073 294 V CA -0.775 61.215 62.300 -0.516 0.000 0.921 294 V CB 2.105 33.427 31.823 -0.836 0.000 1.009 294 V HN 0.649 nan 8.190 nan 0.000 0.426 295 R N 2.338 122.691 120.500 -0.244 0.000 2.435 295 R HA 0.519 4.859 4.340 0.000 0.000 0.308 295 R C -0.140 176.146 176.300 -0.023 0.000 0.975 295 R CA -0.270 55.788 56.100 -0.070 0.000 0.867 295 R CB 1.663 31.962 30.300 -0.002 0.000 1.171 295 R HN 0.931 nan 8.270 nan 0.000 0.470 296 T N 1.277 115.856 114.554 0.040 0.000 2.918 296 T HA 0.655 5.005 4.350 0.000 0.000 0.302 296 T C 0.098 174.840 174.700 0.069 0.000 1.045 296 T CA -0.104 62.075 62.100 0.132 0.000 1.114 296 T CB 1.518 70.472 68.868 0.145 0.000 0.965 296 T HN 0.712 nan 8.240 nan 0.000 0.540 297 A N 3.134 125.993 122.820 0.065 0.000 2.540 297 A HA 0.743 5.063 4.320 0.000 0.000 0.291 297 A C -3.134 174.457 177.584 0.012 0.000 1.083 297 A CA -1.668 50.378 52.037 0.016 0.000 0.650 297 A CB 0.225 19.232 19.000 0.011 0.000 1.292 297 A HN 0.656 nan 8.150 nan 0.000 0.435 298 P HA 0.270 nan 4.420 nan 0.000 0.270 298 P C -0.364 176.962 177.300 0.044 0.000 1.223 298 P CA 0.292 63.403 63.100 0.018 0.000 0.785 298 P CB 0.132 31.836 31.700 0.006 0.000 0.923 299 H N 3.472 122.530 119.070 -0.019 0.000 3.038 299 H HA 0.005 4.561 4.556 -0.000 0.000 0.338 299 H C -1.341 173.980 175.328 -0.012 0.000 1.041 299 H CA -0.448 55.589 56.048 -0.018 0.000 1.394 299 H CB 0.209 29.960 29.762 -0.017 0.000 1.357 299 H HN 0.297 nan 8.280 nan 0.000 0.600 300 P HA 0.196 nan 4.420 nan 0.000 0.259 300 P C -0.521 176.536 177.300 -0.406 0.000 1.530 300 P CA -0.025 62.403 63.100 -1.120 0.000 1.022 300 P CB 0.005 31.200 31.700 -0.841 0.000 1.514 301 A N 0.436 123.148 122.820 -0.180 0.000 2.346 301 A HA 0.244 4.564 4.320 0.000 0.000 0.255 301 A C -0.187 177.405 177.584 0.013 0.000 1.113 301 A CA -0.453 51.554 52.037 -0.050 0.000 0.798 301 A CB -0.481 18.514 19.000 -0.008 0.000 1.073 301 A HN 0.183 nan 8.150 nan 0.000 0.502 302 F N 1.190 121.086 119.950 -0.089 0.000 2.602 302 F HA 0.324 4.851 4.527 0.000 0.000 0.385 302 F C -1.920 173.847 175.800 -0.054 0.000 1.063 302 F CA -1.547 56.394 58.000 -0.099 0.000 1.233 302 F CB 0.494 39.395 39.000 -0.165 0.000 1.067 302 F HN 0.204 nan 8.300 nan 0.000 0.564 303 P HA 0.077 nan 4.420 nan 0.000 0.285 303 P C 0.409 177.709 177.300 -0.001 0.000 1.259 303 P CA -0.259 62.767 63.100 -0.123 0.000 0.794 303 P CB 1.412 32.998 31.700 -0.191 0.000 0.940 304 T N 0.684 115.285 114.554 0.078 0.000 2.803 304 T HA -0.162 4.188 4.350 0.000 0.000 0.269 304 T C 0.979 175.743 174.700 0.107 0.000 1.052 304 T CA 1.685 63.862 62.100 0.128 0.000 1.136 304 T CB -0.790 68.155 68.868 0.128 0.000 0.864 304 T HN 0.286 nan 8.240 nan 0.000 0.467 305 D N 0.296 120.729 120.400 0.056 0.000 2.378 305 D HA 0.020 4.660 4.640 0.000 0.000 0.222 305 D C 1.376 177.692 176.300 0.025 0.000 0.980 305 D CA 0.592 54.612 54.000 0.033 0.000 0.907 305 D CB 0.022 40.828 40.800 0.008 0.000 0.899 305 D HN 0.402 nan 8.370 nan 0.000 0.527 306 M N -0.293 119.316 119.600 0.015 0.000 2.313 306 M HA 0.051 4.531 4.480 0.000 0.000 0.273 306 M C 1.637 178.141 176.300 0.340 0.000 1.049 306 M CA 0.105 55.458 55.300 0.088 0.000 1.004 306 M CB 0.386 32.887 32.600 -0.164 0.000 1.461 306 M HN -0.007 nan 8.290 nan 0.000 0.514 307 Q N 1.077 121.063 119.800 0.311 0.000 2.050 307 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 307 Q C 1.700 177.823 176.000 0.206 0.000 0.980 307 Q CA 2.205 58.212 55.803 0.340 0.000 0.840 307 Q CB 0.072 28.943 28.738 0.222 0.000 0.898 307 Q HN 0.449 nan 8.270 nan 0.000 0.424 308 A N 0.512 123.299 122.820 -0.054 0.000 1.902 308 A HA -0.228 4.092 4.320 0.000 0.000 0.217 308 A C 2.008 179.552 177.584 -0.067 0.000 1.181 308 A CA 1.633 53.434 52.037 -0.393 0.000 0.623 308 A CB -0.483 17.952 19.000 -0.943 0.000 0.818 308 A HN 0.480 nan 8.150 nan 0.000 0.443 309 Q N -1.161 118.655 119.800 0.026 0.000 2.084 309 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 309 Q C 1.623 177.656 176.000 0.055 0.000 0.978 309 Q CA 1.770 57.591 55.803 0.029 0.000 0.844 309 Q CB -0.446 28.313 28.738 0.036 0.000 0.898 309 Q HN 0.699 nan 8.270 nan 0.000 0.426 310 F N -0.129 119.887 119.950 0.109 0.000 2.456 310 F HA -0.084 4.443 4.527 0.000 0.000 0.298 310 F C 2.120 177.960 175.800 0.066 0.000 1.104 310 F CA 1.056 59.119 58.000 0.105 0.000 1.435 310 F CB -0.170 38.923 39.000 0.156 0.000 1.078 310 F HN 0.020 nan 8.300 nan 0.000 0.546 311 T N 0.485 115.189 114.554 0.250 0.000 2.746 311 T HA -0.193 4.157 4.350 0.000 0.000 0.267 311 T C 2.009 176.790 174.700 0.134 0.000 1.039 311 T CA 1.263 63.491 62.100 0.214 0.000 1.142 311 T CB -0.504 68.570 68.868 0.343 0.000 0.866 311 T HN 0.132 nan 8.240 nan 0.000 0.444 312 L N 1.310 122.590 121.223 0.094 0.000 2.017 312 L HA 0.050 4.390 4.340 0.000 0.000 0.208 312 L C 2.221 179.088 176.870 -0.005 0.000 1.073 312 L CA 1.486 56.347 54.840 0.036 0.000 0.745 312 L CB -0.962 41.096 42.059 -0.001 0.000 0.894 312 L HN 0.259 nan 8.230 nan 0.000 0.432 313 L N -0.222 120.971 121.223 -0.050 0.000 1.978 313 L HA -0.326 4.014 4.340 0.000 0.000 0.218 313 L C 2.294 179.152 176.870 -0.021 0.000 1.075 313 L CA 2.130 56.918 54.840 -0.087 0.000 0.767 313 L CB -0.675 41.251 42.059 -0.223 0.000 0.890 313 L HN 0.393 nan 8.230 nan 0.000 0.434 314 N N -0.139 118.573 118.700 0.021 0.000 2.192 314 N HA -0.195 4.545 4.740 0.000 0.000 0.188 314 N C 1.779 177.303 175.510 0.024 0.000 1.013 314 N CA 1.484 54.551 53.050 0.029 0.000 0.863 314 N CB -0.410 38.101 38.487 0.040 0.000 0.990 314 N HN 0.410 nan 8.380 nan 0.000 0.430 315 L N 0.083 121.321 121.223 0.026 0.000 2.376 315 L HA -0.016 4.324 4.340 0.000 0.000 0.219 315 L C 1.354 178.229 176.870 0.008 0.000 1.133 315 L CA 0.462 55.317 54.840 0.024 0.000 0.816 315 L CB 0.093 42.168 42.059 0.027 0.000 0.933 315 L HN 0.065 nan 8.230 nan 0.000 0.449 316 V N -4.734 115.181 119.914 0.001 0.000 3.176 316 V HA 0.534 4.654 4.120 0.000 0.000 0.332 316 V C 0.672 176.768 176.094 0.003 0.000 1.414 316 V CA -0.256 62.041 62.300 -0.005 0.000 1.133 316 V CB -0.343 31.470 31.823 -0.017 0.000 1.088 316 V HN 0.095 nan 8.190 nan 0.000 0.473 317 A N 0.178 123.005 122.820 0.012 0.000 2.248 317 A HA 0.690 5.010 4.320 0.000 0.000 0.316 317 A C -0.005 177.596 177.584 0.028 0.000 1.101 317 A CA -0.645 51.401 52.037 0.015 0.000 0.875 317 A CB 0.750 19.758 19.000 0.013 0.000 1.207 317 A HN 0.482 nan 8.150 nan 0.000 0.504 318 E N -0.364 119.852 120.200 0.027 0.000 2.105 318 E HA 0.457 4.807 4.350 0.000 0.000 0.285 318 E C 0.484 177.107 176.600 0.039 0.000 1.055 318 E CA 0.971 57.392 56.400 0.034 0.000 0.843 318 E CB 0.268 29.985 29.700 0.029 0.000 1.067 318 E HN 1.323 nan 8.360 nan 0.000 0.398 319 G N 2.692 111.525 108.800 0.055 0.000 2.466 319 G HA2 -0.171 3.789 3.960 0.000 0.000 0.316 319 G HA3 -0.171 3.789 3.960 0.000 0.000 0.316 319 G C -0.601 174.344 174.900 0.074 0.000 1.270 319 G CA -0.601 44.537 45.100 0.063 0.000 0.982 319 G HN 0.475 nan 8.290 nan 0.000 0.506 320 T N 0.601 115.197 114.554 0.070 0.000 2.797 320 T HA 0.726 5.077 4.350 0.000 0.000 0.279 320 T C 0.443 175.147 174.700 0.007 0.000 0.991 320 T CA 0.464 62.587 62.100 0.039 0.000 0.979 320 T CB 1.528 70.455 68.868 0.098 0.000 0.943 320 T HN 1.706 nan 8.240 nan 0.000 0.444 321 G N 2.155 110.937 108.800 -0.031 0.000 2.620 321 G HA2 0.723 4.683 3.960 0.000 0.000 0.301 321 G HA3 0.723 4.683 3.960 0.000 0.000 0.301 321 G C -1.208 173.690 174.900 -0.002 0.000 1.347 321 G CA -0.923 44.145 45.100 -0.054 0.000 0.971 321 G HN 0.654 nan 8.290 nan 0.000 0.488 322 F N 0.008 119.920 119.950 -0.064 0.000 2.507 322 F HA 0.860 5.387 4.527 0.000 0.000 0.327 322 F C -0.613 175.159 175.800 -0.047 0.000 1.068 322 F CA -1.711 56.250 58.000 -0.065 0.000 0.965 322 F CB 1.716 40.675 39.000 -0.067 0.000 1.192 322 F HN 0.265 nan 8.300 nan 0.000 0.476 323 I N 2.268 122.963 120.570 0.207 0.000 2.447 323 I HA 0.294 4.464 4.170 0.000 0.000 0.287 323 I C -0.946 175.331 176.117 0.267 0.000 1.023 323 I CA -0.532 60.850 61.300 0.137 0.000 1.083 323 I CB 2.236 40.321 38.000 0.142 0.000 1.245 323 I HN 0.700 nan 8.210 nan 0.000 0.434 324 T N 4.266 118.961 114.554 0.236 0.000 2.794 324 T HA 0.308 4.659 4.350 0.000 0.000 0.280 324 T C -0.380 174.440 174.700 0.201 0.000 0.987 324 T CA -0.465 61.781 62.100 0.243 0.000 0.993 324 T CB 1.761 70.760 68.868 0.218 0.000 0.939 324 T HN 0.475 nan 8.240 nan 0.000 0.449 325 E N 1.577 121.932 120.200 0.258 0.000 2.133 325 E HA 0.400 4.750 4.350 0.000 0.000 0.274 325 E C 0.779 177.443 176.600 0.106 0.000 0.930 325 E CA -0.615 55.883 56.400 0.163 0.000 0.770 325 E CB 0.849 30.618 29.700 0.115 0.000 1.104 325 E HN 0.658 nan 8.360 nan 0.000 0.403 326 T N 0.502 115.085 114.554 0.049 0.000 3.044 326 T HA 0.153 4.503 4.350 0.000 0.000 0.260 326 T C 0.977 175.646 174.700 -0.050 0.000 1.019 326 T CA 0.418 62.527 62.100 0.016 0.000 0.921 326 T CB 0.173 69.049 68.868 0.013 0.000 1.053 326 T HN 0.200 nan 8.240 nan 0.000 0.533 327 V N -0.238 119.611 119.914 -0.109 0.000 2.521 327 V HA 0.418 4.538 4.120 0.000 0.000 0.239 327 V C 0.075 175.878 176.094 -0.486 0.000 1.053 327 V CA 0.395 62.501 62.300 -0.324 0.000 1.073 327 V CB -0.205 31.374 31.823 -0.407 0.000 0.746 327 V HN 0.430 nan 8.190 nan 0.000 0.476 328 F N 0.656 120.592 119.950 -0.023 0.000 2.443 328 F HA 0.451 4.978 4.527 0.000 0.000 0.369 328 F C 1.152 176.914 175.800 -0.063 0.000 1.090 328 F CA -1.222 56.751 58.000 -0.045 0.000 1.129 328 F CB 0.685 39.643 39.000 -0.070 0.000 1.367 328 F HN 0.027 nan 8.300 nan 0.000 0.465 329 E N 0.948 121.234 120.200 0.143 0.000 2.204 329 E HA -0.138 4.212 4.350 0.000 0.000 0.195 329 E C 0.673 177.371 176.600 0.163 0.000 0.990 329 E CA 0.854 57.336 56.400 0.135 0.000 0.821 329 E CB 0.104 29.878 29.700 0.123 0.000 0.750 329 E HN 0.493 nan 8.360 nan 0.000 0.477 330 N N 0.932 119.697 118.700 0.109 0.000 2.279 330 N HA 0.018 4.758 4.740 0.000 0.000 0.226 330 N C -0.031 175.473 175.510 -0.010 0.000 1.126 330 N CA 0.038 53.155 53.050 0.113 0.000 0.846 330 N CB 0.474 39.013 38.487 0.087 0.000 1.050 330 N HN -0.027 nan 8.380 nan 0.000 0.502 331 R N 0.702 121.053 120.500 -0.248 0.000 4.071 331 R HA 0.167 4.507 4.340 0.000 0.000 0.220 331 R C -0.606 175.388 176.300 -0.510 0.000 1.614 331 R CA -0.078 55.843 56.100 -0.298 0.000 1.505 331 R CB -0.415 29.762 30.300 -0.203 0.000 1.384 331 R HN -0.022 nan 8.270 nan 0.000 0.758 332 F N 0.013 119.978 119.950 0.024 0.000 2.825 332 F HA 0.190 4.718 4.527 0.000 0.000 0.322 332 F C 1.357 176.951 175.800 -0.343 0.000 1.127 332 F CA -0.348 57.519 58.000 -0.222 0.000 1.164 332 F CB 0.343 39.255 39.000 -0.147 0.000 1.101 332 F HN 0.194 nan 8.300 nan 0.000 0.529 333 M N -0.204 119.395 119.600 -0.000 0.000 2.267 333 M HA -0.227 4.253 4.480 0.000 0.000 0.263 333 M C 2.218 178.510 176.300 -0.012 0.000 1.063 333 M CA 1.973 57.271 55.300 -0.003 0.000 1.090 333 M CB -0.802 31.806 32.600 0.013 0.000 1.392 333 M HN 0.447 nan 8.290 nan 0.000 0.422 334 H N -1.525 117.580 119.070 0.058 0.000 2.422 334 H HA -0.057 4.499 4.556 0.000 0.000 0.298 334 H C 1.851 177.222 175.328 0.071 0.000 1.098 334 H CA 1.232 57.311 56.048 0.051 0.000 1.315 334 H CB -1.013 28.781 29.762 0.052 0.000 1.382 334 H HN 0.120 nan 8.280 nan 0.000 0.523 335 V N 1.727 121.475 119.914 -0.277 0.000 2.233 335 V HA -0.182 3.938 4.120 0.000 0.000 0.247 335 V C -0.255 175.822 176.094 -0.027 0.000 1.050 335 V CA 2.180 64.413 62.300 -0.113 0.000 1.010 335 V CB -1.221 30.513 31.823 -0.149 0.000 0.637 335 V HN 0.451 nan 8.190 nan 0.000 0.444 336 P HA -0.122 nan 4.420 nan 0.000 0.216 336 P C 1.569 178.876 177.300 0.012 0.000 1.150 336 P CA 1.213 64.311 63.100 -0.003 0.000 0.837 336 P CB -0.049 31.649 31.700 -0.003 0.000 0.786 337 E N -0.192 120.020 120.200 0.021 0.000 2.051 337 E HA -0.112 4.238 4.350 0.000 0.000 0.192 337 E C 2.178 178.797 176.600 0.032 0.000 0.991 337 E CA 0.987 57.405 56.400 0.030 0.000 0.799 337 E CB -1.054 28.671 29.700 0.042 0.000 0.748 337 E HN 0.313 nan 8.360 nan 0.000 0.449 338 L N 1.030 122.279 121.223 0.043 0.000 2.127 338 L HA -0.158 4.182 4.340 0.000 0.000 0.211 338 L C 2.457 179.336 176.870 0.015 0.000 1.089 338 L CA 0.822 55.684 54.840 0.036 0.000 0.757 338 L CB -0.331 41.764 42.059 0.060 0.000 0.899 338 L HN 0.020 nan 8.230 nan 0.000 0.434 339 S N -0.469 115.242 115.700 0.019 0.000 2.399 339 S HA -0.114 4.356 4.470 0.000 0.000 0.231 339 S C 1.967 176.576 174.600 0.015 0.000 1.022 339 S CA 0.913 59.125 58.200 0.019 0.000 0.983 339 S CB -0.154 63.064 63.200 0.030 0.000 0.803 339 S HN 0.400 nan 8.310 nan 0.000 0.480 340 R N 0.662 121.171 120.500 0.015 0.000 2.152 340 R HA 0.080 4.420 4.340 0.000 0.000 0.232 340 R C 1.468 177.771 176.300 0.006 0.000 1.117 340 R CA 0.978 57.086 56.100 0.014 0.000 0.981 340 R CB -0.295 30.014 30.300 0.016 0.000 0.870 340 R HN 0.446 nan 8.270 nan 0.000 0.451 341 M N -0.559 119.040 119.600 -0.001 0.000 2.505 341 M HA 0.188 4.668 4.480 0.000 0.000 0.230 341 M C 0.629 176.908 176.300 -0.035 0.000 1.153 341 M CA 0.363 55.656 55.300 -0.011 0.000 0.997 341 M CB 1.209 33.804 32.600 -0.007 0.000 1.606 341 M HN 0.396 nan 8.290 nan 0.000 0.481 342 G N 0.705 109.478 108.800 -0.045 0.000 2.157 342 G HA2 -0.181 3.779 3.960 0.000 0.000 0.239 342 G HA3 -0.181 3.779 3.960 0.000 0.000 0.239 342 G C 0.173 174.923 174.900 -0.249 0.000 0.982 342 G CA -0.043 44.995 45.100 -0.104 0.000 0.650 342 G HN 0.666 nan 8.290 nan 0.000 0.527 343 A N 0.401 123.129 122.820 -0.153 0.000 2.386 343 A HA 0.610 4.930 4.320 0.000 0.000 0.248 343 A C 0.125 177.631 177.584 -0.132 0.000 1.082 343 A CA -0.062 51.874 52.037 -0.168 0.000 0.789 343 A CB 0.210 19.185 19.000 -0.041 0.000 1.025 343 A HN 0.492 nan 8.150 nan 0.000 0.490 344 H N 0.439 119.549 119.070 0.067 0.000 2.638 344 H HA 0.642 5.198 4.556 0.000 0.000 0.303 344 H C -0.099 175.307 175.328 0.130 0.000 1.034 344 H CA 0.212 56.318 56.048 0.098 0.000 1.225 344 H CB 0.923 30.759 29.762 0.122 0.000 1.394 344 H HN 0.859 nan 8.280 nan 0.000 0.477 345 A N 3.350 126.294 122.820 0.206 0.000 2.572 345 A HA 0.602 4.923 4.320 0.000 0.000 0.295 345 A C -0.756 176.868 177.584 0.066 0.000 1.072 345 A CA -0.932 51.169 52.037 0.107 0.000 0.691 345 A CB 2.212 21.234 19.000 0.037 0.000 1.291 345 A HN 0.617 nan 8.150 nan 0.000 0.404 346 E N 1.527 121.739 120.200 0.021 0.000 2.288 346 E HA 0.643 4.994 4.350 0.000 0.000 0.268 346 E C -1.428 175.107 176.600 -0.108 0.000 0.885 346 E CA -0.639 55.747 56.400 -0.023 0.000 0.767 346 E CB 1.969 31.676 29.700 0.012 0.000 1.220 346 E HN 0.495 nan 8.360 nan 0.000 0.427 347 I N 1.644 122.128 120.570 -0.144 0.000 2.355 347 I HA 0.187 4.357 4.170 0.000 0.000 0.288 347 I C -0.243 175.773 176.117 -0.169 0.000 0.999 347 I CA -0.693 60.460 61.300 -0.246 0.000 1.163 347 I CB 1.279 39.095 38.000 -0.307 0.000 1.316 347 I HN 0.252 nan 8.210 nan 0.000 0.454 348 E N 5.096 125.195 120.200 -0.169 0.000 2.102 348 E HA 0.338 4.688 4.350 0.000 0.000 0.263 348 E C 0.199 176.736 176.600 -0.105 0.000 0.894 348 E CA -0.066 56.265 56.400 -0.115 0.000 0.746 348 E CB 1.693 31.329 29.700 -0.106 0.000 1.129 348 E HN 0.751 nan 8.360 nan 0.000 0.416 349 S N 3.928 119.587 115.700 -0.068 0.000 4.139 349 S HA -0.355 4.115 4.470 0.000 0.000 0.603 349 S C 0.666 175.265 174.600 -0.003 0.000 1.897 349 S CA 2.214 60.399 58.200 -0.025 0.000 4.241 349 S CB -1.081 62.108 63.200 -0.019 0.000 0.221 349 S HN 0.822 nan 8.310 nan 0.000 0.488 350 N N 0.354 119.080 118.700 0.043 0.000 2.328 350 N HA 0.387 5.127 4.740 0.000 0.000 0.247 350 N C -0.677 174.923 175.510 0.150 0.000 1.165 350 N CA 0.051 53.212 53.050 0.184 0.000 0.873 350 N CB 0.990 39.604 38.487 0.212 0.000 1.125 350 N HN 0.302 nan 8.380 nan 0.000 0.513 351 T N 0.357 114.875 114.554 -0.060 0.000 2.848 351 T HA 0.285 4.635 4.350 0.000 0.000 0.285 351 T C -0.968 173.574 174.700 -0.264 0.000 0.995 351 T CA -0.672 61.388 62.100 -0.067 0.000 0.970 351 T CB 2.319 71.142 68.868 -0.076 0.000 0.976 351 T HN 0.035 nan 8.240 nan 0.000 0.441 352 V N 5.595 125.363 119.914 -0.242 0.000 2.407 352 V HA 0.578 4.698 4.120 0.000 0.000 0.278 352 V C -0.614 175.445 176.094 -0.059 0.000 1.037 352 V CA -0.798 61.352 62.300 -0.250 0.000 0.900 352 V CB 0.372 32.045 31.823 -0.250 0.000 0.983 352 V HN 0.804 nan 8.190 nan 0.000 0.459 353 I N 7.168 127.684 120.570 -0.090 0.000 2.312 353 I HA 0.388 4.558 4.170 0.000 0.000 0.290 353 I C -0.292 175.696 176.117 -0.215 0.000 1.008 353 I CA -0.281 60.961 61.300 -0.098 0.000 1.226 353 I CB 0.927 38.868 38.000 -0.098 0.000 1.371 353 I HN 0.513 nan 8.210 nan 0.000 0.468 354 C N 5.339 124.496 119.300 -0.238 0.000 2.355 354 C HA 0.464 4.924 4.460 0.000 0.000 0.332 354 C C 0.002 174.757 174.990 -0.393 0.000 1.255 354 C CA -0.657 58.233 59.018 -0.213 0.000 1.792 354 C CB 0.314 28.025 27.740 -0.049 0.000 2.300 354 C HN 0.625 nan 8.230 nan 0.000 0.515 355 H N 1.303 120.428 119.070 0.092 0.000 2.718 355 H HA 0.305 4.861 4.556 0.000 0.000 0.295 355 H C 0.511 175.902 175.328 0.104 0.000 1.051 355 H CA -0.056 56.050 56.048 0.096 0.000 1.260 355 H CB 1.170 30.993 29.762 0.101 0.000 1.403 355 H HN 0.958 nan 8.280 nan 0.000 0.488 356 G N 2.556 111.442 108.800 0.144 0.000 2.272 356 G HA2 0.246 4.206 3.960 0.000 0.000 0.247 356 G HA3 0.246 4.206 3.960 0.000 0.000 0.247 356 G C 0.659 175.618 174.900 0.098 0.000 1.272 356 G CA -0.180 44.975 45.100 0.092 0.000 0.921 356 G HN 0.460 nan 8.290 nan 0.000 0.495 357 V N 0.583 120.525 119.914 0.047 0.000 2.966 357 V HA 0.536 4.656 4.120 0.000 0.000 0.317 357 V C 1.078 177.177 176.094 0.009 0.000 1.070 357 V CA -0.675 61.640 62.300 0.025 0.000 1.008 357 V CB 2.082 33.867 31.823 -0.064 0.000 1.070 357 V HN 0.638 nan 8.190 nan 0.000 0.457 358 E N 1.341 121.548 120.200 0.011 0.000 2.072 358 E HA -0.013 4.337 4.350 0.000 0.000 0.190 358 E C 0.393 176.991 176.600 -0.003 0.000 0.982 358 E CA 1.477 57.882 56.400 0.009 0.000 0.803 358 E CB 0.213 29.922 29.700 0.014 0.000 0.755 358 E HN 0.880 nan 8.360 nan 0.000 0.453 359 K N -0.770 119.622 120.400 -0.013 0.000 2.562 359 K HA 0.384 4.704 4.320 0.000 0.000 0.267 359 K C -0.745 175.836 176.600 -0.032 0.000 0.938 359 K CA -0.641 55.635 56.287 -0.019 0.000 0.840 359 K CB 1.070 33.564 32.500 -0.011 0.000 1.390 359 K HN -0.156 nan 8.250 nan 0.000 0.428 360 L N 1.104 122.307 121.223 -0.032 0.000 2.416 360 L HA 0.462 4.802 4.340 0.000 0.000 0.262 360 L C -0.172 176.683 176.870 -0.025 0.000 1.093 360 L CA -0.931 53.887 54.840 -0.038 0.000 0.801 360 L CB 1.737 43.776 42.059 -0.034 0.000 1.191 360 L HN 0.725 nan 8.230 nan 0.000 0.459 361 S N -0.544 115.143 115.700 -0.022 0.000 2.482 361 S HA 0.533 5.003 4.470 0.000 0.000 0.303 361 S C 0.115 174.711 174.600 -0.006 0.000 1.091 361 S CA -0.784 57.410 58.200 -0.012 0.000 1.057 361 S CB 1.644 64.839 63.200 -0.009 0.000 1.031 361 S HN 0.799 nan 8.310 nan 0.000 0.485 362 G N 1.105 109.904 108.800 -0.002 0.000 2.414 362 G HA2 0.492 4.452 3.960 0.000 0.000 0.236 362 G HA3 0.492 4.452 3.960 0.000 0.000 0.236 362 G C -0.165 174.740 174.900 0.007 0.000 1.293 362 G CA 0.190 45.292 45.100 0.004 0.000 0.869 362 G HN 1.114 nan 8.290 nan 0.000 0.556 363 A N 1.744 124.571 122.820 0.012 0.000 2.540 363 A HA 0.659 4.979 4.320 0.000 0.000 0.291 363 A C -0.653 176.943 177.584 0.020 0.000 1.083 363 A CA -0.802 51.244 52.037 0.014 0.000 0.650 363 A CB 0.811 19.819 19.000 0.012 0.000 1.292 363 A HN 0.678 nan 8.150 nan 0.000 0.435 364 Q N 0.375 120.187 119.800 0.020 0.000 2.294 364 Q HA 0.508 4.848 4.340 0.000 0.000 0.257 364 Q C -0.170 175.844 176.000 0.024 0.000 0.955 364 Q CA -0.494 55.323 55.803 0.024 0.000 0.936 364 Q CB 1.409 30.160 28.738 0.022 0.000 1.188 364 Q HN 0.985 nan 8.270 nan 0.000 0.420 365 V N -0.377 119.554 119.914 0.027 0.000 3.102 365 V HA 0.679 4.799 4.120 0.000 0.000 0.312 365 V C -0.803 175.306 176.094 0.025 0.000 1.135 365 V CA -1.254 61.062 62.300 0.026 0.000 1.022 365 V CB 2.288 34.128 31.823 0.029 0.000 1.056 365 V HN 0.845 nan 8.190 nan 0.000 0.436 366 M N 2.872 122.485 119.600 0.021 0.000 2.190 366 M HA 0.785 5.265 4.480 0.000 0.000 0.312 366 M C -0.074 176.225 176.300 -0.001 0.000 0.990 366 M CA -0.588 54.722 55.300 0.016 0.000 0.927 366 M CB 1.397 34.009 32.600 0.020 0.000 1.571 366 M HN 1.208 nan 8.290 nan 0.000 0.427 367 A N 2.959 125.773 122.820 -0.010 0.000 2.425 367 A HA 0.540 4.860 4.320 0.000 0.000 0.249 367 A C 0.701 178.197 177.584 -0.148 0.000 1.084 367 A CA 0.188 52.195 52.037 -0.050 0.000 0.781 367 A CB 0.074 19.054 19.000 -0.032 0.000 1.019 367 A HN 0.958 nan 8.150 nan 0.000 0.490 368 T N -2.196 112.154 114.554 -0.340 0.000 3.092 368 T HA 0.201 4.551 4.350 0.000 0.000 0.273 368 T C -0.268 173.946 174.700 -0.810 0.000 0.898 368 T CA 0.368 62.051 62.100 -0.696 0.000 0.868 368 T CB 0.104 68.792 68.868 -0.300 0.000 1.228 368 T HN 0.583 nan 8.240 nan 0.000 0.555 369 D N 1.104 121.249 120.400 -0.425 0.000 2.549 369 D HA 0.299 4.939 4.640 0.000 0.000 0.251 369 D C 1.005 177.243 176.300 -0.103 0.000 1.153 369 D CA -0.607 53.252 54.000 -0.235 0.000 0.861 369 D CB 2.084 42.804 40.800 -0.134 0.000 1.207 369 D HN -0.032 nan 8.370 nan 0.000 0.543 370 L N 4.631 125.824 121.223 -0.051 0.000 2.151 370 L HA -0.239 4.101 4.340 0.000 0.000 0.219 370 L C 1.868 178.784 176.870 0.077 0.000 1.083 370 L CA 1.960 56.821 54.840 0.035 0.000 0.782 370 L CB -0.035 42.026 42.059 0.003 0.000 0.891 370 L HN 0.434 nan 8.230 nan 0.000 0.439 371 R N -2.379 118.149 120.500 0.046 0.000 2.194 371 R HA 0.328 4.668 4.340 0.000 0.000 0.194 371 R C 2.027 178.400 176.300 0.122 0.000 0.985 371 R CA 0.930 57.110 56.100 0.133 0.000 1.104 371 R CB -0.859 29.455 30.300 0.024 0.000 1.092 371 R HN 0.358 nan 8.270 nan 0.000 0.555 372 A N 0.992 123.813 122.820 0.001 0.000 1.933 372 A HA -0.082 4.238 4.320 0.000 0.000 0.218 372 A C 2.023 179.560 177.584 -0.078 0.000 1.175 372 A CA 1.685 53.670 52.037 -0.086 0.000 0.628 372 A CB -0.391 18.532 19.000 -0.129 0.000 0.814 372 A HN 0.204 nan 8.150 nan 0.000 0.444 373 S N -0.098 115.584 115.700 -0.031 0.000 2.507 373 S HA 0.091 4.561 4.470 0.000 0.000 0.235 373 S C 2.016 176.594 174.600 -0.036 0.000 0.988 373 S CA 0.683 58.869 58.200 -0.023 0.000 0.944 373 S CB -0.299 62.881 63.200 -0.032 0.000 0.762 373 S HN 0.769 nan 8.310 nan 0.000 0.526 374 A N 1.928 124.706 122.820 -0.071 0.000 2.024 374 A HA -0.125 4.195 4.320 0.000 0.000 0.220 374 A C 2.299 179.779 177.584 -0.173 0.000 1.164 374 A CA 1.748 53.654 52.037 -0.219 0.000 0.643 374 A CB -0.834 17.867 19.000 -0.498 0.000 0.806 374 A HN 0.633 nan 8.150 nan 0.000 0.451 375 S N -0.054 115.578 115.700 -0.114 0.000 2.423 375 S HA -0.071 4.399 4.470 0.000 0.000 0.231 375 S C 1.793 176.364 174.600 -0.048 0.000 1.014 375 S CA 1.295 59.443 58.200 -0.088 0.000 0.965 375 S CB -0.661 62.493 63.200 -0.077 0.000 0.785 375 S HN 0.498 nan 8.310 nan 0.000 0.495 376 L N 0.957 122.166 121.223 -0.024 0.000 2.093 376 L HA -0.017 4.324 4.340 0.000 0.000 0.208 376 L C 2.681 179.547 176.870 -0.007 0.000 1.085 376 L CA 0.840 55.682 54.840 0.003 0.000 0.755 376 L CB -0.759 41.315 42.059 0.025 0.000 0.904 376 L HN 0.243 nan 8.230 nan 0.000 0.435 377 V N -0.194 119.705 119.914 -0.024 0.000 2.295 377 V HA -0.276 3.844 4.120 0.000 0.000 0.246 377 V C 2.467 178.510 176.094 -0.086 0.000 1.049 377 V CA 1.384 63.657 62.300 -0.045 0.000 1.024 377 V CB -0.452 31.320 31.823 -0.085 0.000 0.648 377 V HN 0.222 nan 8.190 nan 0.000 0.447 378 L N 0.673 121.829 121.223 -0.112 0.000 2.013 378 L HA -0.201 4.139 4.340 0.000 0.000 0.212 378 L C 2.646 179.476 176.870 -0.066 0.000 1.073 378 L CA 2.408 57.185 54.840 -0.105 0.000 0.753 378 L CB -1.257 40.726 42.059 -0.127 0.000 0.890 378 L HN 0.308 nan 8.230 nan 0.000 0.432 379 A N -0.638 122.154 122.820 -0.048 0.000 1.908 379 A HA -0.158 4.162 4.320 0.000 0.000 0.218 379 A C 2.446 180.015 177.584 -0.025 0.000 1.181 379 A CA 1.800 53.819 52.037 -0.029 0.000 0.627 379 A CB -1.458 17.535 19.000 -0.011 0.000 0.818 379 A HN 0.465 nan 8.150 nan 0.000 0.445 380 G N -0.779 108.007 108.800 -0.023 0.000 2.476 380 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 380 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 380 G C 1.587 176.470 174.900 -0.028 0.000 1.164 380 G CA 1.360 46.449 45.100 -0.018 0.000 0.768 380 G HN 0.539 nan 8.290 nan 0.000 0.560 381 C N 0.679 119.954 119.300 -0.043 0.000 2.411 381 C HA 0.001 4.461 4.460 0.000 0.000 0.279 381 C C 2.634 177.606 174.990 -0.031 0.000 1.288 381 C CA 0.973 59.966 59.018 -0.042 0.000 1.764 381 C CB -0.979 26.731 27.740 -0.051 0.000 1.974 381 C HN 0.666 nan 8.230 nan 0.000 0.498 382 I N -1.475 119.077 120.570 -0.030 0.000 4.057 382 I HA 0.401 4.571 4.170 0.000 0.000 0.334 382 I C 1.015 177.120 176.117 -0.020 0.000 1.308 382 I CA -0.136 61.149 61.300 -0.025 0.000 1.125 382 I CB -0.357 37.626 38.000 -0.028 0.000 1.034 382 I HN 0.059 nan 8.210 nan 0.000 0.401 383 A N 1.735 124.544 122.820 -0.019 0.000 2.313 383 A HA 0.288 4.608 4.320 0.000 0.000 0.261 383 A C -0.023 177.554 177.584 -0.011 0.000 1.090 383 A CA -0.178 51.849 52.037 -0.015 0.000 0.807 383 A CB 0.269 19.261 19.000 -0.013 0.000 1.055 383 A HN 0.410 nan 8.150 nan 0.000 0.492 384 E N 0.158 120.352 120.200 -0.010 0.000 2.070 384 E HA 0.465 4.815 4.350 0.000 0.000 0.282 384 E C 0.738 177.336 176.600 -0.003 0.000 1.104 384 E CA 1.428 57.825 56.400 -0.006 0.000 0.876 384 E CB -0.372 29.325 29.700 -0.005 0.000 1.055 384 E HN 1.474 nan 8.360 nan 0.000 0.401 385 G N 3.172 111.970 108.800 -0.002 0.000 2.501 385 G HA2 -0.168 3.792 3.960 0.000 0.000 0.213 385 G HA3 -0.168 3.792 3.960 0.000 0.000 0.213 385 G C -0.531 174.370 174.900 0.002 0.000 1.158 385 G CA -0.328 44.772 45.100 0.001 0.000 1.079 385 G HN 0.561 nan 8.290 nan 0.000 0.586 386 T N 1.463 116.021 114.554 0.006 0.000 2.779 386 T HA 0.682 5.032 4.350 0.000 0.000 0.280 386 T C -0.333 174.376 174.700 0.015 0.000 0.987 386 T CA 0.248 62.355 62.100 0.011 0.000 0.966 386 T CB 1.559 70.435 68.868 0.014 0.000 0.933 386 T HN 0.712 nan 8.240 nan 0.000 0.442 387 T N 2.737 117.303 114.554 0.019 0.000 2.829 387 T HA 0.539 4.889 4.350 0.000 0.000 0.280 387 T C -0.424 174.302 174.700 0.042 0.000 0.999 387 T CA -0.529 61.586 62.100 0.026 0.000 0.983 387 T CB 1.315 70.196 68.868 0.021 0.000 0.968 387 T HN 0.314 nan 8.240 nan 0.000 0.446 388 V N 3.899 123.840 119.914 0.044 0.000 2.334 388 V HA 0.347 4.467 4.120 0.000 0.000 0.281 388 V C -0.145 175.985 176.094 0.059 0.000 1.016 388 V CA -0.768 61.567 62.300 0.057 0.000 0.832 388 V CB 1.566 33.414 31.823 0.043 0.000 0.999 388 V HN 0.721 nan 8.190 nan 0.000 0.439 389 V N 4.194 124.161 119.914 0.088 0.000 2.334 389 V HA 0.276 4.396 4.120 0.000 0.000 0.267 389 V C 0.148 176.256 176.094 0.023 0.000 1.040 389 V CA -0.372 61.972 62.300 0.073 0.000 0.866 389 V CB 1.248 33.149 31.823 0.131 0.000 1.019 389 V HN 0.845 nan 8.190 nan 0.000 0.468 390 D N 3.902 124.310 120.400 0.012 0.000 2.304 390 D HA 0.288 4.928 4.640 0.000 0.000 0.247 390 D C 0.857 177.145 176.300 -0.021 0.000 1.089 390 D CA -0.184 53.816 54.000 -0.001 0.000 0.910 390 D CB 0.511 41.323 40.800 0.021 0.000 1.199 390 D HN 0.544 nan 8.370 nan 0.000 0.426 391 R N 2.042 122.531 120.500 -0.019 0.000 3.527 391 R HA -0.143 4.197 4.340 0.000 0.000 0.288 391 R C 0.979 177.140 176.300 -0.231 0.000 1.146 391 R CA 0.708 56.794 56.100 -0.023 0.000 0.778 391 R CB -2.052 28.267 30.300 0.031 0.000 1.289 391 R HN 0.648 nan 8.270 nan 0.000 0.454 392 I N -1.183 119.260 120.570 -0.211 0.000 3.334 392 I HA -0.124 4.046 4.170 0.000 0.000 0.282 392 I C 1.711 177.694 176.117 -0.223 0.000 1.313 392 I CA 0.601 61.740 61.300 -0.268 0.000 1.396 392 I CB -0.568 37.101 38.000 -0.551 0.000 1.054 392 I HN 0.366 nan 8.210 nan 0.000 0.495 393 Y N 0.480 120.684 120.300 -0.159 0.000 2.256 393 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 393 Y C 2.433 178.258 175.900 -0.125 0.000 1.155 393 Y CA 1.213 59.217 58.100 -0.160 0.000 1.203 393 Y CB -1.498 36.837 38.460 -0.208 0.000 0.980 393 Y HN 0.161 nan 8.280 nan 0.000 0.530 394 H N 0.887 119.594 119.070 -0.605 0.000 2.289 394 H HA -0.162 4.394 4.556 0.000 0.000 0.296 394 H C 2.332 177.615 175.328 -0.075 0.000 1.091 394 H CA 2.210 58.076 56.048 -0.304 0.000 1.274 394 H CB -0.418 29.119 29.762 -0.376 0.000 1.364 394 H HN 0.464 nan 8.280 nan 0.000 0.490 395 I N 0.988 121.604 120.570 0.077 0.000 2.286 395 I HA -0.226 3.944 4.170 0.000 0.000 0.248 395 I C 1.852 178.091 176.117 0.203 0.000 1.115 395 I CA 1.097 62.500 61.300 0.171 0.000 1.392 395 I CB -0.183 37.907 38.000 0.150 0.000 1.065 395 I HN 0.080 nan 8.210 nan 0.000 0.418 396 D N 0.797 121.270 120.400 0.121 0.000 2.263 396 D HA -0.131 4.509 4.640 0.000 0.000 0.208 396 D C 2.238 178.604 176.300 0.111 0.000 0.971 396 D CA 0.915 54.989 54.000 0.123 0.000 0.867 396 D CB -0.171 40.681 40.800 0.087 0.000 0.929 396 D HN 0.353 nan 8.370 nan 0.000 0.492 397 R N -0.256 120.305 120.500 0.102 0.000 2.189 397 R HA 0.051 4.391 4.340 0.000 0.000 0.218 397 R C 2.067 178.393 176.300 0.043 0.000 1.074 397 R CA 1.083 57.229 56.100 0.075 0.000 0.991 397 R CB 0.042 30.390 30.300 0.079 0.000 0.883 397 R HN 0.134 nan 8.270 nan 0.000 0.457 398 G N -1.237 107.596 108.800 0.055 0.000 2.748 398 G HA2 0.057 4.017 3.960 0.000 0.000 0.204 398 G HA3 0.057 4.017 3.960 0.000 0.000 0.204 398 G C -0.144 174.562 174.900 -0.325 0.000 1.095 398 G CA -0.096 44.933 45.100 -0.119 0.000 0.775 398 G HN 0.079 nan 8.290 nan 0.000 0.531 399 Y N 0.048 120.380 120.300 0.053 0.000 2.425 399 Y HA 0.448 4.998 4.550 0.000 0.000 0.344 399 Y C -0.158 175.793 175.900 0.086 0.000 0.969 399 Y CA -1.143 56.996 58.100 0.065 0.000 1.052 399 Y CB 2.011 40.504 38.460 0.054 0.000 1.215 399 Y HN -0.033 nan 8.280 nan 0.000 0.451 400 E N 4.331 124.664 120.200 0.222 0.000 2.029 400 E HA 0.178 4.528 4.350 0.000 0.000 0.276 400 E C -0.485 176.225 176.600 0.184 0.000 1.163 400 E CA -0.243 56.255 56.400 0.165 0.000 0.909 400 E CB 0.090 29.860 29.700 0.115 0.000 1.046 400 E HN 0.651 nan 8.360 nan 0.000 0.406 401 R N 3.603 124.206 120.500 0.173 0.000 3.146 401 R HA -0.218 4.122 4.340 0.000 0.000 0.250 401 R C 0.958 177.353 176.300 0.159 0.000 0.912 401 R CA 0.393 56.586 56.100 0.155 0.000 0.633 401 R CB -1.813 28.552 30.300 0.108 0.000 1.180 401 R HN 0.760 nan 8.270 nan 0.000 0.464 402 I N 1.297 121.975 120.570 0.179 0.000 2.493 402 I HA -0.245 3.925 4.170 0.000 0.000 0.254 402 I C 2.547 178.672 176.117 0.013 0.000 1.160 402 I CA 1.765 63.142 61.300 0.128 0.000 1.445 402 I CB -0.004 37.996 38.000 -0.000 0.000 1.086 402 I HN 0.473 nan 8.210 nan 0.000 0.433 403 E N 0.334 120.493 120.200 -0.068 0.000 2.152 403 E HA -0.240 4.110 4.350 0.000 0.000 0.192 403 E C 1.165 177.723 176.600 -0.069 0.000 0.983 403 E CA 1.212 57.492 56.400 -0.199 0.000 0.818 403 E CB -0.434 29.088 29.700 -0.297 0.000 0.758 403 E HN 0.474 nan 8.360 nan 0.000 0.467 404 D N 1.894 122.293 120.400 -0.002 0.000 2.097 404 D HA -0.094 4.546 4.640 0.000 0.000 0.197 404 D C 1.914 178.205 176.300 -0.016 0.000 0.984 404 D CA 1.288 55.287 54.000 -0.001 0.000 0.826 404 D CB -0.132 40.679 40.800 0.019 0.000 0.973 404 D HN 0.287 nan 8.370 nan 0.000 0.460 405 K N 0.316 120.718 120.400 0.004 0.000 2.097 405 K HA -0.020 4.300 4.320 0.000 0.000 0.205 405 K C 2.348 178.923 176.600 -0.042 0.000 1.050 405 K CA 0.502 56.750 56.287 -0.064 0.000 0.938 405 K CB -0.093 32.347 32.500 -0.101 0.000 0.718 405 K HN 0.144 nan 8.250 nan 0.000 0.442 406 L N 0.468 121.722 121.223 0.052 0.000 2.056 406 L HA -0.136 4.204 4.340 0.000 0.000 0.207 406 L C 2.729 179.584 176.870 -0.024 0.000 1.078 406 L CA 1.024 55.891 54.840 0.044 0.000 0.749 406 L CB -0.281 41.773 42.059 -0.008 0.000 0.901 406 L HN 0.150 nan 8.230 nan 0.000 0.433 407 R N 0.362 120.835 120.500 -0.045 0.000 2.081 407 R HA -0.138 4.202 4.340 0.000 0.000 0.235 407 R C 2.185 178.460 176.300 -0.041 0.000 1.131 407 R CA 1.361 57.433 56.100 -0.046 0.000 0.960 407 R CB -0.270 30.004 30.300 -0.044 0.000 0.856 407 R HN 0.319 nan 8.270 nan 0.000 0.436 408 A N 0.080 122.871 122.820 -0.048 0.000 2.225 408 A HA -0.046 4.274 4.320 0.000 0.000 0.215 408 A C 1.594 179.142 177.584 -0.061 0.000 1.164 408 A CA 0.889 52.892 52.037 -0.057 0.000 0.710 408 A CB -0.230 18.728 19.000 -0.071 0.000 0.780 408 A HN 0.362 nan 8.150 nan 0.000 0.473 409 L N -2.230 118.961 121.223 -0.053 0.000 2.693 409 L HA 0.325 4.665 4.340 0.000 0.000 0.235 409 L C 1.436 178.288 176.870 -0.030 0.000 1.127 409 L CA 0.534 55.347 54.840 -0.044 0.000 0.914 409 L CB 0.397 42.438 42.059 -0.031 0.000 1.193 409 L HN 0.494 nan 8.230 nan 0.000 0.502 410 G N 0.108 108.889 108.800 -0.031 0.000 2.168 410 G HA2 -0.183 3.777 3.960 0.000 0.000 0.197 410 G HA3 -0.183 3.777 3.960 0.000 0.000 0.197 410 G C 0.327 175.210 174.900 -0.028 0.000 0.997 410 G CA -0.169 44.915 45.100 -0.027 0.000 0.658 410 G HN 0.376 nan 8.290 nan 0.000 0.513 411 A N 0.159 122.959 122.820 -0.034 0.000 2.440 411 A HA 0.583 4.903 4.320 0.000 0.000 0.251 411 A C 0.505 178.061 177.584 -0.046 0.000 1.089 411 A CA 0.145 52.156 52.037 -0.043 0.000 0.779 411 A CB 0.374 19.339 19.000 -0.058 0.000 1.022 411 A HN 0.505 nan 8.150 nan 0.000 0.492 412 N N 2.215 120.890 118.700 -0.041 0.000 2.602 412 N HA 0.341 5.081 4.740 0.000 0.000 0.238 412 N C -1.242 174.240 175.510 -0.045 0.000 1.084 412 N CA 0.056 53.085 53.050 -0.035 0.000 0.952 412 N CB 0.128 38.602 38.487 -0.022 0.000 1.244 412 N HN 0.649 nan 8.380 nan 0.000 0.512 413 I N 1.030 121.564 120.570 -0.060 0.000 2.619 413 I HA 0.395 4.565 4.170 0.000 0.000 0.292 413 I C -1.241 174.848 176.117 -0.047 0.000 1.100 413 I CA -0.621 60.624 61.300 -0.091 0.000 1.043 413 I CB 2.060 39.932 38.000 -0.213 0.000 1.239 413 I HN 0.327 nan 8.210 nan 0.000 0.420 414 E N 6.705 126.916 120.200 0.019 0.000 2.314 414 E HA 0.355 4.705 4.350 0.000 0.000 0.272 414 E C -1.462 175.275 176.600 0.230 0.000 0.884 414 E CA -0.948 55.504 56.400 0.088 0.000 0.753 414 E CB 2.239 31.978 29.700 0.065 0.000 1.213 414 E HN 0.596 nan 8.360 nan 0.000 0.432 415 R N 3.819 124.466 120.500 0.244 0.000 2.215 415 R HA 0.333 4.673 4.340 0.000 0.000 0.336 415 R C -0.574 175.798 176.300 0.121 0.000 0.996 415 R CA -0.407 55.858 56.100 0.275 0.000 0.847 415 R CB 0.718 31.188 30.300 0.284 0.000 1.127 415 R HN 0.321 nan 8.270 nan 0.000 0.465 416 V N 1.937 121.899 119.914 0.080 0.000 2.994 416 V HA 0.550 4.670 4.120 0.000 0.000 0.318 416 V C -0.388 175.714 176.094 0.013 0.000 1.085 416 V CA -0.800 61.526 62.300 0.043 0.000 0.998 416 V CB 2.107 33.956 31.823 0.043 0.000 1.063 416 V HN 0.694 nan 8.190 nan 0.000 0.447 417 K N 3.022 123.428 120.400 0.011 0.000 2.981 417 K HA 0.363 4.683 4.320 0.000 0.000 0.213 417 K C 0.655 177.255 176.600 0.001 0.000 1.154 417 K CA 0.291 56.579 56.287 0.001 0.000 1.111 417 K CB 0.400 32.902 32.500 0.002 0.000 0.975 417 K HN 0.994 nan 8.250 nan 0.000 0.462 418 G N 0.000 108.802 108.800 0.003 0.000 5.446 418 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 418 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 418 G CA 0.000 45.103 45.100 0.005 0.000 0.502 418 G HN 0.000 nan 8.290 nan 0.000 0.925