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 1qzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLENIRDAVR KFLTGSTPYE KAVDEFIKDL QKSLISSDVN VKLVFSLTAK DATA SEQUENCE IKERLNKEKP PSVLERKEWF ISIVYDELSK LFGGDKEPNV NPTKLPFIIM DATA SEQUENCE LVGVQGSGKT TTAGKLAYFY KKRGYKVGLV AADVYRPAAY DQLLQLGNQI DATA SEQUENCE GVQVYGEPNN QNPIEIAKKG VDIFVKNKMD IIIVDTAGRH GYGEETKLLE DATA SEQUENCE EMKEMYDVLK PDDVILVIDA SIGQKAYDLA SRFHQASPIG SVIITKMDGT DATA SEQUENCE AKGGGALSAV VATGATIKFI GTGEKIDELE TFNAKRFVSR ILGMGDIESI DATA SEQUENCE LEKVKGLEEY DKIQKKMEDV MEGKGKLTLR DVYAQIIALR KMGPLSKVLQ DATA SEQUENCE HIPGLGIMLP TPSEDQLKIG EEKIRRWLAA LNSMTYKELE NPNIIDKSRM DATA SEQUENCE RRIAEGSGLE VEEVRELLEW YNNMNRLLKM VK 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 L N 1.026 122.291 121.223 0.070 0.000 1.955 2 L HA -0.122 4.218 4.340 0.000 0.000 0.213 2 L C 2.331 179.249 176.870 0.079 0.000 1.072 2 L CA 2.800 57.693 54.840 0.088 0.000 0.755 2 L CB -1.653 40.495 42.059 0.149 0.000 0.888 2 L HN 0.880 nan 8.230 nan 0.000 0.432 3 E N 1.271 121.524 120.200 0.090 0.000 2.340 3 E HA -0.360 3.990 4.350 0.000 0.000 0.246 3 E C 0.512 177.145 176.600 0.054 0.000 1.077 3 E CA 2.373 58.818 56.400 0.074 0.000 1.060 3 E CB -1.460 28.280 29.700 0.066 0.000 0.935 3 E HN 0.653 nan 8.360 nan 0.000 0.495 4 N N 0.960 119.690 118.700 0.049 0.000 2.892 4 N HA 0.091 4.831 4.740 0.000 0.000 0.300 4 N C 0.195 175.735 175.510 0.049 0.000 1.211 4 N CA 0.387 53.464 53.050 0.045 0.000 1.158 4 N CB 0.630 39.141 38.487 0.039 0.000 1.455 4 N HN 0.327 nan 8.380 nan 0.000 0.524 5 I N -0.012 120.591 120.570 0.055 0.000 5.065 5 I HA -0.012 4.158 4.170 0.000 0.000 0.319 5 I C 1.351 177.511 176.117 0.072 0.000 1.139 5 I CA 0.364 61.704 61.300 0.066 0.000 1.476 5 I CB 0.016 38.045 38.000 0.048 0.000 1.787 5 I HN 0.254 nan 8.210 nan 0.000 0.549 6 R N 1.976 122.502 120.500 0.043 0.000 2.397 6 R HA -0.123 4.217 4.340 0.000 0.000 0.213 6 R C 0.254 176.567 176.300 0.022 0.000 1.102 6 R CA 1.916 58.024 56.100 0.013 0.000 1.040 6 R CB -0.484 29.815 30.300 -0.002 0.000 0.844 6 R HN 0.423 nan 8.270 nan 0.000 0.478 7 D N 0.058 120.487 120.400 0.050 0.000 2.394 7 D HA 0.122 4.762 4.640 0.000 0.000 0.226 7 D C 1.769 178.121 176.300 0.088 0.000 0.990 7 D CA 1.020 55.054 54.000 0.057 0.000 0.902 7 D CB -0.332 40.502 40.800 0.057 0.000 1.038 7 D HN 0.198 nan 8.370 nan 0.000 0.499 8 A N 1.103 123.995 122.820 0.120 0.000 2.042 8 A HA -0.196 4.124 4.320 0.000 0.000 0.222 8 A C 2.203 179.879 177.584 0.153 0.000 1.167 8 A CA 1.190 53.342 52.037 0.192 0.000 0.649 8 A CB -0.957 18.226 19.000 0.306 0.000 0.809 8 A HN 0.142 nan 8.150 nan 0.000 0.457 9 V N -0.303 119.650 119.914 0.065 0.000 2.217 9 V HA -0.317 3.804 4.120 0.000 0.000 0.248 9 V C 2.635 178.785 176.094 0.094 0.000 1.050 9 V CA 2.540 64.825 62.300 -0.025 0.000 1.007 9 V CB -0.631 31.165 31.823 -0.047 0.000 0.639 9 V HN 0.655 nan 8.190 nan 0.000 0.452 10 R N -0.323 120.234 120.500 0.096 0.000 2.193 10 R HA -0.106 4.235 4.340 0.000 0.000 0.213 10 R C 2.291 178.676 176.300 0.143 0.000 1.055 10 R CA 1.061 57.236 56.100 0.125 0.000 0.995 10 R CB -0.154 30.188 30.300 0.071 0.000 0.893 10 R HN 0.523 nan 8.270 nan 0.000 0.459 11 K N -0.088 120.396 120.400 0.140 0.000 2.360 11 K HA -0.190 4.130 4.320 0.000 0.000 0.201 11 K C 1.460 178.165 176.600 0.174 0.000 1.046 11 K CA 1.288 57.655 56.287 0.133 0.000 0.940 11 K CB -0.159 32.423 32.500 0.137 0.000 0.748 11 K HN 0.205 nan 8.250 nan 0.000 0.465 12 F N 0.615 120.582 119.950 0.028 0.000 2.446 12 F HA 0.197 4.724 4.527 0.000 0.000 0.292 12 F C 0.382 176.202 175.800 0.034 0.000 1.096 12 F CA -0.040 57.976 58.000 0.026 0.000 1.438 12 F CB 0.288 39.266 39.000 -0.036 0.000 1.107 12 F HN -0.171 nan 8.300 nan 0.000 0.546 13 L N 2.425 123.733 121.223 0.142 0.000 2.679 13 L HA 0.084 4.424 4.340 0.000 0.000 0.241 13 L C 0.039 176.870 176.870 -0.065 0.000 1.441 13 L CA 0.331 55.178 54.840 0.011 0.000 1.181 13 L CB -1.643 40.482 42.059 0.109 0.000 1.451 13 L HN 0.193 nan 8.230 nan 0.000 0.446 14 T N -1.363 113.092 114.554 -0.166 0.000 3.008 14 T HA 0.375 4.725 4.350 0.000 0.000 0.328 14 T C 1.225 175.845 174.700 -0.134 0.000 1.020 14 T CA -0.126 61.911 62.100 -0.105 0.000 1.043 14 T CB 1.411 70.243 68.868 -0.059 0.000 1.010 14 T HN 0.474 nan 8.240 nan 0.000 0.466 15 G N 2.521 111.260 108.800 -0.102 0.000 2.432 15 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 15 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 15 G C 1.689 176.549 174.900 -0.068 0.000 1.135 15 G CA 1.133 46.176 45.100 -0.094 0.000 0.767 15 G HN 0.729 nan 8.290 nan 0.000 0.550 16 S N 0.414 116.084 115.700 -0.049 0.000 2.427 16 S HA -0.163 4.307 4.470 0.000 0.000 0.231 16 S C 1.737 176.321 174.600 -0.027 0.000 1.045 16 S CA 2.100 60.282 58.200 -0.031 0.000 1.154 16 S CB -1.120 62.068 63.200 -0.020 0.000 1.093 16 S HN 0.684 nan 8.310 nan 0.000 0.422 17 T N 1.616 116.155 114.554 -0.026 0.000 2.940 17 T HA 0.308 4.659 4.350 0.000 0.000 0.309 17 T C -1.326 173.368 174.700 -0.010 0.000 1.056 17 T CA -1.193 60.901 62.100 -0.011 0.000 1.137 17 T CB 0.640 69.508 68.868 -0.001 0.000 0.976 17 T HN 0.367 nan 8.240 nan 0.000 0.547 18 P HA -0.032 nan 4.420 nan 0.000 0.259 18 P C -0.263 177.122 177.300 0.142 0.000 1.353 18 P CA 0.571 63.703 63.100 0.054 0.000 0.727 18 P CB 0.225 31.958 31.700 0.054 0.000 1.300 19 Y N -1.924 118.352 120.300 -0.041 0.000 3.286 19 Y HA 0.184 4.734 4.550 0.000 0.000 0.270 19 Y C 2.125 178.010 175.900 -0.025 0.000 2.084 19 Y CA -0.152 57.923 58.100 -0.042 0.000 1.003 19 Y CB -0.327 38.104 38.460 -0.049 0.000 1.695 19 Y HN 0.506 nan 8.280 nan 0.000 0.495 20 E N 0.873 120.777 120.200 -0.493 0.000 2.999 20 E HA -0.529 3.821 4.350 0.000 0.000 0.206 20 E C 1.828 178.309 176.600 -0.198 0.000 0.958 20 E CA 3.066 59.234 56.400 -0.386 0.000 1.768 20 E CB -0.599 29.014 29.700 -0.145 0.000 1.687 20 E HN 0.537 nan 8.360 nan 0.000 0.406 21 K N 0.110 120.465 120.400 -0.076 0.000 2.001 21 K HA -0.248 4.072 4.320 0.000 0.000 0.214 21 K C 2.150 178.753 176.600 0.005 0.000 1.050 21 K CA 2.055 58.330 56.287 -0.020 0.000 0.934 21 K CB -0.459 32.045 32.500 0.008 0.000 0.718 21 K HN 0.343 nan 8.250 nan 0.000 0.443 22 A N 0.711 123.539 122.820 0.013 0.000 1.923 22 A HA -0.263 4.057 4.320 0.000 0.000 0.222 22 A C 2.180 179.857 177.584 0.155 0.000 1.258 22 A CA 2.482 54.569 52.037 0.083 0.000 0.670 22 A CB -1.218 17.823 19.000 0.068 0.000 0.834 22 A HN 0.234 nan 8.150 nan 0.000 0.470 23 V N 0.297 120.210 119.914 -0.002 0.000 2.246 23 V HA -0.322 3.798 4.120 0.000 0.000 0.237 23 V C 2.209 178.450 176.094 0.244 0.000 1.025 23 V CA 2.196 64.519 62.300 0.038 0.000 0.993 23 V CB -1.098 30.485 31.823 -0.401 0.000 0.642 23 V HN 0.614 nan 8.190 nan 0.000 0.466 24 D N -0.412 120.029 120.400 0.068 0.000 2.248 24 D HA -0.270 4.370 4.640 0.000 0.000 0.189 24 D C 2.004 178.346 176.300 0.070 0.000 1.011 24 D CA 2.316 56.352 54.000 0.059 0.000 0.868 24 D CB -0.206 40.598 40.800 0.007 0.000 0.931 24 D HN 0.688 nan 8.370 nan 0.000 0.449 25 E N 0.124 120.378 120.200 0.090 0.000 2.012 25 E HA -0.235 4.115 4.350 0.000 0.000 0.211 25 E C 2.036 178.684 176.600 0.079 0.000 1.029 25 E CA 1.304 57.752 56.400 0.081 0.000 0.867 25 E CB -0.662 29.108 29.700 0.116 0.000 0.790 25 E HN 0.324 nan 8.360 nan 0.000 0.482 26 F N 2.407 122.414 119.950 0.095 0.000 2.064 26 F HA -0.360 4.167 4.527 0.000 0.000 0.293 26 F C 1.882 177.734 175.800 0.087 0.000 1.086 26 F CA 1.763 59.832 58.000 0.116 0.000 1.242 26 F CB -0.478 38.648 39.000 0.210 0.000 0.970 26 F HN -0.013 nan 8.300 nan 0.000 0.494 27 I N 1.035 121.330 120.570 -0.457 0.000 2.043 27 I HA -0.384 3.786 4.170 0.000 0.000 0.231 27 I C 2.402 178.277 176.117 -0.403 0.000 1.024 27 I CA 2.292 63.284 61.300 -0.514 0.000 1.309 27 I CB -1.800 36.163 38.000 -0.063 0.000 1.030 27 I HN 0.296 nan 8.210 nan 0.000 0.389 28 K N 0.569 120.860 120.400 -0.180 0.000 2.052 28 K HA -0.257 4.064 4.320 0.000 0.000 0.215 28 K C 1.681 178.197 176.600 -0.141 0.000 1.053 28 K CA 2.187 58.403 56.287 -0.119 0.000 0.934 28 K CB -0.493 31.975 32.500 -0.053 0.000 0.717 28 K HN 0.379 nan 8.250 nan 0.000 0.450 29 D N 1.029 121.347 120.400 -0.136 0.000 2.182 29 D HA -0.219 4.422 4.640 0.000 0.000 0.193 29 D C 1.923 178.129 176.300 -0.156 0.000 0.999 29 D CA 1.761 55.703 54.000 -0.097 0.000 0.850 29 D CB -0.719 40.067 40.800 -0.023 0.000 0.994 29 D HN 0.238 nan 8.370 nan 0.000 0.450 30 L N 0.396 121.426 121.223 -0.322 0.000 1.978 30 L HA -0.297 4.044 4.340 0.000 0.000 0.218 30 L C 2.348 179.093 176.870 -0.207 0.000 1.075 30 L CA 2.676 57.339 54.840 -0.295 0.000 0.767 30 L CB -1.550 40.155 42.059 -0.591 0.000 0.890 30 L HN 0.182 nan 8.230 nan 0.000 0.434 31 Q N 0.258 119.904 119.800 -0.256 0.000 2.224 31 Q HA -0.368 3.973 4.340 0.000 0.000 0.213 31 Q C 2.259 178.208 176.000 -0.084 0.000 0.998 31 Q CA 2.703 58.415 55.803 -0.152 0.000 0.895 31 Q CB -0.318 28.336 28.738 -0.140 0.000 0.926 31 Q HN 0.769 nan 8.270 nan 0.000 0.417 32 K N 0.240 120.594 120.400 -0.077 0.000 1.965 32 K HA -0.153 4.167 4.320 0.000 0.000 0.214 32 K C 2.222 178.808 176.600 -0.023 0.000 1.042 32 K CA 1.756 58.019 56.287 -0.039 0.000 0.950 32 K CB -0.322 32.159 32.500 -0.031 0.000 0.733 32 K HN 0.412 nan 8.250 nan 0.000 0.441 33 S N 1.365 117.053 115.700 -0.021 0.000 2.462 33 S HA -0.239 4.231 4.470 0.000 0.000 0.255 33 S C 1.834 176.446 174.600 0.020 0.000 1.058 33 S CA 1.765 59.967 58.200 0.003 0.000 1.019 33 S CB -1.092 62.112 63.200 0.007 0.000 0.801 33 S HN 0.359 nan 8.310 nan 0.000 0.491 34 L N 0.655 121.886 121.223 0.012 0.000 1.984 34 L HA 0.058 4.399 4.340 0.000 0.000 0.207 34 L C 2.580 179.472 176.870 0.036 0.000 1.111 34 L CA 0.461 55.324 54.840 0.039 0.000 0.770 34 L CB -1.062 41.009 42.059 0.021 0.000 0.900 34 L HN 0.150 nan 8.230 nan 0.000 0.441 35 I N 0.692 121.273 120.570 0.019 0.000 2.145 35 I HA -0.295 3.875 4.170 0.000 0.000 0.244 35 I C 2.715 178.838 176.117 0.011 0.000 1.075 35 I CA 1.584 62.892 61.300 0.014 0.000 1.332 35 I CB -1.867 36.134 38.000 0.003 0.000 1.033 35 I HN 0.279 nan 8.210 nan 0.000 0.410 36 S N 0.636 116.341 115.700 0.008 0.000 2.392 36 S HA -0.129 4.341 4.470 0.000 0.000 0.232 36 S C 1.352 175.959 174.600 0.011 0.000 1.041 36 S CA 1.289 59.493 58.200 0.007 0.000 1.026 36 S CB -0.331 62.873 63.200 0.006 0.000 0.845 36 S HN 0.465 nan 8.310 nan 0.000 0.465 37 S N 1.884 117.597 115.700 0.022 0.000 3.700 37 S HA 0.204 4.674 4.470 0.000 0.000 0.192 37 S C 0.353 174.969 174.600 0.027 0.000 1.430 37 S CA -0.440 57.776 58.200 0.027 0.000 0.999 37 S CB -0.247 62.981 63.200 0.046 0.000 1.411 37 S HN 0.513 nan 8.310 nan 0.000 0.491 38 D N 1.165 121.572 120.400 0.011 0.000 4.344 38 D HA -0.280 4.361 4.640 0.000 0.000 0.144 38 D C -0.215 176.096 176.300 0.017 0.000 0.730 38 D CA 1.820 55.823 54.000 0.005 0.000 1.156 38 D CB -1.163 39.637 40.800 0.001 0.000 0.570 38 D HN 0.581 nan 8.370 nan 0.000 0.533 39 V N 0.409 120.344 119.914 0.036 0.000 3.727 39 V HA -0.245 3.875 4.120 0.000 0.000 0.527 39 V C 0.749 176.859 176.094 0.027 0.000 0.682 39 V CA 1.184 63.519 62.300 0.057 0.000 2.082 39 V CB -0.849 31.019 31.823 0.075 0.000 2.487 39 V HN 0.737 nan 8.190 nan 0.000 0.516 40 N N 2.460 121.173 118.700 0.022 0.000 2.347 40 N HA 0.470 5.210 4.740 0.000 0.000 0.253 40 N C 0.675 176.185 175.510 -0.000 0.000 1.274 40 N CA 0.367 53.410 53.050 -0.012 0.000 0.941 40 N CB 1.874 40.331 38.487 -0.049 0.000 1.200 40 N HN 0.744 nan 8.380 nan 0.000 0.514 41 V N 1.117 121.023 119.914 -0.013 0.000 3.137 41 V HA 0.059 4.179 4.120 0.000 0.000 0.236 41 V C 2.206 178.309 176.094 0.015 0.000 1.260 41 V CA 1.171 63.474 62.300 0.005 0.000 1.244 41 V CB -0.457 31.366 31.823 0.001 0.000 1.016 41 V HN 0.818 nan 8.190 nan 0.000 0.477 42 K N 2.233 122.623 120.400 -0.016 0.000 2.081 42 K HA -0.281 4.040 4.320 0.000 0.000 0.222 42 K C 1.656 178.281 176.600 0.042 0.000 1.055 42 K CA 3.315 59.590 56.287 -0.020 0.000 0.954 42 K CB -1.790 30.678 32.500 -0.054 0.000 0.732 42 K HN 0.708 nan 8.250 nan 0.000 0.458 43 L N -0.728 120.515 121.223 0.033 0.000 1.929 43 L HA -0.237 4.103 4.340 0.000 0.000 0.229 43 L C 2.119 179.044 176.870 0.091 0.000 1.086 43 L CA 1.931 56.805 54.840 0.058 0.000 0.798 43 L CB -1.625 40.456 42.059 0.036 0.000 0.898 43 L HN 0.098 nan 8.230 nan 0.000 0.436 44 V N 0.245 120.193 119.914 0.056 0.000 2.408 44 V HA -0.469 3.651 4.120 0.000 0.000 0.234 44 V C 2.301 178.438 176.094 0.072 0.000 1.047 44 V CA 2.858 65.184 62.300 0.043 0.000 1.096 44 V CB -1.374 30.476 31.823 0.044 0.000 0.917 44 V HN 0.631 nan 8.190 nan 0.000 0.479 45 F N 1.297 121.228 119.950 -0.031 0.000 2.053 45 F HA -0.352 4.175 4.527 0.000 0.000 0.295 45 F C 2.471 178.258 175.800 -0.022 0.000 1.102 45 F CA 2.522 60.507 58.000 -0.025 0.000 1.225 45 F CB -0.769 38.218 39.000 -0.021 0.000 0.961 45 F HN 0.236 nan 8.300 nan 0.000 0.495 46 S N 0.927 116.675 115.700 0.080 0.000 2.377 46 S HA -0.271 4.199 4.470 0.000 0.000 0.224 46 S C 1.722 176.259 174.600 -0.104 0.000 1.042 46 S CA 1.539 59.721 58.200 -0.030 0.000 1.086 46 S CB -1.128 62.106 63.200 0.056 0.000 0.995 46 S HN 0.474 nan 8.310 nan 0.000 0.428 47 L N 2.085 123.269 121.223 -0.064 0.000 1.924 47 L HA -0.225 4.116 4.340 0.000 0.000 0.222 47 L C 2.658 179.462 176.870 -0.110 0.000 1.081 47 L CA 2.926 57.714 54.840 -0.086 0.000 0.780 47 L CB -1.797 40.209 42.059 -0.088 0.000 0.891 47 L HN 0.589 nan 8.230 nan 0.000 0.434 48 T N -1.842 112.649 114.554 -0.105 0.000 2.731 48 T HA -0.383 3.968 4.350 0.000 0.000 0.263 48 T C 1.683 176.292 174.700 -0.152 0.000 1.033 48 T CA 2.258 64.292 62.100 -0.109 0.000 1.160 48 T CB -1.549 67.259 68.868 -0.100 0.000 0.849 48 T HN 0.623 nan 8.240 nan 0.000 0.469 49 A N 2.739 125.406 122.820 -0.255 0.000 1.823 49 A HA -0.028 4.292 4.320 0.000 0.000 0.214 49 A C 2.265 179.748 177.584 -0.169 0.000 1.227 49 A CA 2.017 53.869 52.037 -0.308 0.000 0.616 49 A CB -1.016 17.691 19.000 -0.488 0.000 0.874 49 A HN 0.384 nan 8.150 nan 0.000 0.455 50 K N 0.073 120.388 120.400 -0.141 0.000 2.137 50 K HA -0.254 4.066 4.320 0.000 0.000 0.216 50 K C 1.772 178.331 176.600 -0.069 0.000 1.052 50 K CA 2.257 58.490 56.287 -0.090 0.000 0.939 50 K CB -1.049 31.403 32.500 -0.080 0.000 0.724 50 K HN 0.611 nan 8.250 nan 0.000 0.465 51 I N 0.971 121.503 120.570 -0.065 0.000 2.077 51 I HA -0.413 3.757 4.170 0.000 0.000 0.231 51 I C 2.480 178.596 176.117 -0.001 0.000 1.011 51 I CA 1.783 63.072 61.300 -0.018 0.000 1.304 51 I CB -0.505 37.497 38.000 0.004 0.000 1.019 51 I HN 0.187 nan 8.210 nan 0.000 0.388 52 K N 0.633 121.022 120.400 -0.020 0.000 2.013 52 K HA -0.286 4.035 4.320 0.000 0.000 0.225 52 K C 1.850 178.444 176.600 -0.010 0.000 1.056 52 K CA 2.030 58.306 56.287 -0.018 0.000 0.971 52 K CB -0.773 31.693 32.500 -0.056 0.000 0.731 52 K HN 0.276 nan 8.250 nan 0.000 0.450 53 E N 0.276 120.455 120.200 -0.036 0.000 2.351 53 E HA -0.276 4.074 4.350 0.000 0.000 0.249 53 E C 2.014 178.619 176.600 0.008 0.000 1.062 53 E CA 2.281 58.667 56.400 -0.023 0.000 1.066 53 E CB -0.335 29.343 29.700 -0.038 0.000 0.955 53 E HN 0.274 nan 8.360 nan 0.000 0.504 54 R N -0.422 120.084 120.500 0.010 0.000 2.196 54 R HA -0.249 4.091 4.340 0.000 0.000 0.234 54 R C 2.317 178.680 176.300 0.104 0.000 1.113 54 R CA 1.969 58.094 56.100 0.042 0.000 0.899 54 R CB -1.020 29.283 30.300 0.005 0.000 0.863 54 R HN 0.161 nan 8.270 nan 0.000 0.430 55 L N 1.012 122.310 121.223 0.125 0.000 2.107 55 L HA -0.312 4.028 4.340 0.000 0.000 0.242 55 L C 1.163 178.104 176.870 0.119 0.000 1.115 55 L CA 1.913 56.846 54.840 0.155 0.000 0.842 55 L CB -1.726 40.385 42.059 0.087 0.000 0.941 55 L HN 0.416 nan 8.230 nan 0.000 0.448 56 N N 1.337 120.078 118.700 0.068 0.000 2.747 56 N HA -0.026 4.714 4.740 0.000 0.000 0.252 56 N C 0.481 176.022 175.510 0.052 0.000 1.352 56 N CA 0.469 53.548 53.050 0.048 0.000 0.960 56 N CB -0.073 38.430 38.487 0.026 0.000 1.303 56 N HN 0.553 nan 8.380 nan 0.000 0.518 57 K N -0.311 120.136 120.400 0.079 0.000 2.664 57 K HA 0.154 4.475 4.320 0.000 0.000 0.151 57 K C -0.592 176.082 176.600 0.123 0.000 1.259 57 K CA -0.050 56.283 56.287 0.078 0.000 1.140 57 K CB 0.734 33.271 32.500 0.061 0.000 1.054 57 K HN 0.081 nan 8.250 nan 0.000 0.463 58 E N 0.629 120.929 120.200 0.167 0.000 2.402 58 E HA 0.345 4.695 4.350 0.000 0.000 0.270 58 E C -1.937 174.746 176.600 0.138 0.000 1.131 58 E CA -1.149 55.405 56.400 0.256 0.000 0.884 58 E CB 1.302 31.339 29.700 0.561 0.000 1.564 58 E HN -0.050 nan 8.360 nan 0.000 0.456 59 K N -0.253 120.081 120.400 -0.111 0.000 2.639 59 K HA 0.317 4.637 4.320 0.000 0.000 0.279 59 K C -3.261 172.329 176.600 -1.683 0.000 0.976 59 K CA -1.928 53.925 56.287 -0.724 0.000 0.861 59 K CB 0.571 32.855 32.500 -0.360 0.000 1.436 59 K HN 0.230 nan 8.250 nan 0.000 0.400 60 P HA 0.176 nan 4.420 nan 0.000 0.271 60 P C -2.272 174.720 177.300 -0.515 0.000 1.226 60 P CA -0.835 61.447 63.100 -1.363 0.000 0.765 60 P CB -0.122 31.113 31.700 -0.775 0.000 0.835 61 P HA -0.105 nan 4.420 nan 0.000 0.263 61 P C 0.396 177.589 177.300 -0.179 0.000 1.168 61 P CA 0.603 63.637 63.100 -0.110 0.000 0.759 61 P CB 0.363 32.062 31.700 -0.000 0.000 0.782 62 S N 1.603 117.196 115.700 -0.179 0.000 2.822 62 S HA -0.040 4.430 4.470 0.000 0.000 0.251 62 S C 0.556 174.842 174.600 -0.523 0.000 1.441 62 S CA 0.483 58.519 58.200 -0.273 0.000 0.983 62 S CB -0.425 62.714 63.200 -0.102 0.000 0.910 62 S HN 0.527 nan 8.310 nan 0.000 0.557 63 V N -0.531 118.552 119.914 -1.385 0.000 5.961 63 V HA -0.183 3.937 4.120 0.000 0.000 0.311 63 V C -0.491 175.346 176.094 -0.428 0.000 0.552 63 V CA 0.934 62.578 62.300 -1.093 0.000 0.641 63 V CB -2.138 29.413 31.823 -0.454 0.000 0.286 63 V HN 0.655 nan 8.190 nan 0.000 0.939 64 L N 0.120 121.146 121.223 -0.328 0.000 4.057 64 L HA 0.406 4.747 4.340 0.000 0.000 0.264 64 L C -0.043 176.789 176.870 -0.063 0.000 1.024 64 L CA -0.462 54.308 54.840 -0.117 0.000 1.268 64 L CB 1.186 43.209 42.059 -0.061 0.000 2.019 64 L HN 0.346 nan 8.230 nan 0.000 0.637 65 E N 3.595 123.787 120.200 -0.013 0.000 2.765 65 E HA -0.067 4.283 4.350 0.000 0.000 0.256 65 E C 0.833 177.458 176.600 0.041 0.000 0.935 65 E CA 0.303 56.701 56.400 -0.004 0.000 0.954 65 E CB 0.240 29.952 29.700 0.021 0.000 0.908 65 E HN 0.507 nan 8.360 nan 0.000 0.500 66 R N 3.768 124.254 120.500 -0.024 0.000 2.113 66 R HA -0.204 4.136 4.340 0.000 0.000 0.231 66 R C 1.695 178.214 176.300 0.364 0.000 1.129 66 R CA 1.533 57.664 56.100 0.051 0.000 0.915 66 R CB -0.495 29.767 30.300 -0.064 0.000 0.837 66 R HN 0.435 nan 8.270 nan 0.000 0.430 67 K N 0.718 121.361 120.400 0.405 0.000 2.091 67 K HA -0.334 3.987 4.320 0.000 0.000 0.225 67 K C 2.018 179.083 176.600 0.774 0.000 1.028 67 K CA 2.461 59.236 56.287 0.813 0.000 0.965 67 K CB -0.376 32.424 32.500 0.500 0.000 0.786 67 K HN 0.386 nan 8.250 nan 0.000 0.459 68 E N -0.131 120.364 120.200 0.491 0.000 2.002 68 E HA -0.277 4.073 4.350 0.000 0.000 0.213 68 E C 1.686 178.488 176.600 0.338 0.000 1.024 68 E CA 1.627 58.223 56.400 0.327 0.000 0.876 68 E CB -0.682 29.153 29.700 0.225 0.000 0.799 68 E HN 0.539 nan 8.360 nan 0.000 0.497 69 W N 2.382 123.763 121.300 0.135 0.000 2.262 69 W HA -0.398 4.262 4.660 0.000 0.000 0.349 69 W C 1.922 178.534 176.519 0.155 0.000 1.437 69 W CA 2.199 59.614 57.345 0.116 0.000 1.392 69 W CB -1.351 28.178 29.460 0.114 0.000 1.078 69 W HN 0.228 nan 8.180 nan 0.000 0.470 70 F N 1.991 122.170 119.950 0.382 0.000 2.068 70 F HA -0.396 4.132 4.527 0.000 0.000 0.289 70 F C 2.268 177.977 175.800 -0.151 0.000 1.089 70 F CA 3.018 61.084 58.000 0.111 0.000 1.263 70 F CB -1.463 37.624 39.000 0.145 0.000 0.955 70 F HN -0.054 nan 8.300 nan 0.000 0.501 71 I N 1.199 121.595 120.570 -0.290 0.000 2.039 71 I HA -0.360 3.810 4.170 0.000 0.000 0.233 71 I C 2.911 178.884 176.117 -0.240 0.000 1.040 71 I CA 2.080 63.110 61.300 -0.450 0.000 1.308 71 I CB -2.151 35.643 38.000 -0.343 0.000 1.035 71 I HN 0.421 nan 8.210 nan 0.000 0.392 72 S N 1.936 117.558 115.700 -0.130 0.000 2.429 72 S HA -0.277 4.193 4.470 0.000 0.000 0.251 72 S C 1.953 176.415 174.600 -0.231 0.000 1.104 72 S CA 2.185 60.323 58.200 -0.103 0.000 1.130 72 S CB -1.163 61.950 63.200 -0.145 0.000 1.000 72 S HN 0.365 nan 8.310 nan 0.000 0.449 73 I N 3.395 123.762 120.570 -0.339 0.000 2.113 73 I HA -0.102 4.068 4.170 0.000 0.000 0.238 73 I C 2.932 178.905 176.117 -0.240 0.000 1.070 73 I CA 1.450 62.545 61.300 -0.341 0.000 1.332 73 I CB -2.429 35.356 38.000 -0.357 0.000 1.044 73 I HN 0.522 nan 8.210 nan 0.000 0.402 74 V N 1.136 120.895 119.914 -0.259 0.000 2.217 74 V HA -0.400 3.721 4.120 0.000 0.000 0.248 74 V C 2.585 178.604 176.094 -0.126 0.000 1.050 74 V CA 2.209 64.371 62.300 -0.231 0.000 1.007 74 V CB -1.748 29.797 31.823 -0.462 0.000 0.639 74 V HN 0.497 nan 8.190 nan 0.000 0.452 75 Y N 1.630 121.771 120.300 -0.265 0.000 1.967 75 Y HA -0.425 4.125 4.550 0.000 0.000 0.260 75 Y C 2.668 178.464 175.900 -0.173 0.000 1.181 75 Y CA 2.348 60.324 58.100 -0.208 0.000 1.097 75 Y CB -0.820 37.522 38.460 -0.197 0.000 0.934 75 Y HN 0.549 nan 8.280 nan 0.000 0.492 76 D N 0.304 120.401 120.400 -0.505 0.000 2.723 76 D HA -0.323 4.317 4.640 0.000 0.000 0.208 76 D C 1.811 177.884 176.300 -0.379 0.000 1.050 76 D CA 2.512 56.151 54.000 -0.601 0.000 0.893 76 D CB -0.401 40.167 40.800 -0.387 0.000 1.062 76 D HN 0.497 nan 8.370 nan 0.000 0.478 77 E N -0.108 119.949 120.200 -0.237 0.000 2.268 77 E HA -0.039 4.311 4.350 0.000 0.000 0.195 77 E C 2.212 178.717 176.600 -0.158 0.000 0.995 77 E CA 0.107 56.404 56.400 -0.171 0.000 0.836 77 E CB -0.305 29.311 29.700 -0.140 0.000 0.763 77 E HN 0.479 nan 8.360 nan 0.000 0.491 78 L N -0.142 120.999 121.223 -0.137 0.000 2.012 78 L HA -0.222 4.118 4.340 0.000 0.000 0.210 78 L C 2.183 178.989 176.870 -0.108 0.000 1.073 78 L CA 1.239 55.977 54.840 -0.169 0.000 0.748 78 L CB -0.903 41.130 42.059 -0.044 0.000 0.891 78 L HN 0.070 nan 8.230 nan 0.000 0.431 79 S N 0.438 116.135 115.700 -0.004 0.000 2.482 79 S HA -0.281 4.189 4.470 0.000 0.000 0.226 79 S C 1.858 176.490 174.600 0.053 0.000 1.048 79 S CA 1.549 59.788 58.200 0.066 0.000 1.158 79 S CB -0.493 62.658 63.200 -0.082 0.000 1.130 79 S HN 0.285 nan 8.310 nan 0.000 0.413 80 K N 0.660 121.045 120.400 -0.026 0.000 2.097 80 K HA -0.253 4.068 4.320 0.000 0.000 0.214 80 K C 2.184 178.791 176.600 0.012 0.000 1.052 80 K CA 1.771 58.053 56.287 -0.008 0.000 0.932 80 K CB -0.760 31.709 32.500 -0.053 0.000 0.716 80 K HN 0.346 nan 8.250 nan 0.000 0.455 81 L N 0.320 121.499 121.223 -0.073 0.000 1.997 81 L HA -0.182 4.158 4.340 0.000 0.000 0.216 81 L C 1.150 178.029 176.870 0.015 0.000 1.074 81 L CA 1.895 56.652 54.840 -0.137 0.000 0.763 81 L CB -0.635 41.193 42.059 -0.385 0.000 0.890 81 L HN -0.061 nan 8.230 nan 0.000 0.434 82 F N 0.291 120.307 119.950 0.110 0.000 2.317 82 F HA 0.517 5.044 4.527 0.000 0.000 0.266 82 F C 1.835 177.725 175.800 0.151 0.000 0.913 82 F CA -1.124 56.964 58.000 0.147 0.000 1.117 82 F CB -1.212 37.932 39.000 0.240 0.000 1.980 82 F HN -0.097 nan 8.300 nan 0.000 0.600 83 G N 0.729 109.822 108.800 0.488 0.000 2.729 83 G HA2 0.268 4.228 3.960 0.000 0.000 0.275 83 G HA3 0.268 4.228 3.960 0.000 0.000 0.275 83 G C 1.075 176.135 174.900 0.268 0.000 0.677 83 G CA 0.400 45.725 45.100 0.375 0.000 2.102 83 G HN 0.886 nan 8.290 nan 0.000 0.567 84 G N 1.273 110.182 108.800 0.182 0.000 4.033 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.243 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.243 84 G C 0.222 175.161 174.900 0.065 0.000 0.867 84 G CA 1.156 46.313 45.100 0.095 0.000 0.718 84 G HN 0.519 nan 8.290 nan 0.000 1.461 85 D N -1.211 119.214 120.400 0.042 0.000 2.738 85 D HA 0.515 5.155 4.640 0.000 0.000 0.218 85 D C -1.052 175.257 176.300 0.015 0.000 1.345 85 D CA -0.363 53.646 54.000 0.015 0.000 0.943 85 D CB 1.578 42.371 40.800 -0.013 0.000 1.514 85 D HN 0.266 nan 8.370 nan 0.000 0.585 86 K N 2.459 122.866 120.400 0.011 0.000 2.578 86 K HA 0.130 4.451 4.320 0.000 0.000 0.263 86 K C -1.513 175.083 176.600 -0.007 0.000 0.973 86 K CA -0.454 55.839 56.287 0.011 0.000 0.909 86 K CB 1.651 34.169 32.500 0.031 0.000 1.326 86 K HN 0.268 nan 8.250 nan 0.000 0.440 87 E N 5.908 126.097 120.200 -0.018 0.000 1.941 87 E HA 0.246 4.597 4.350 0.000 0.000 0.275 87 E C -2.133 174.454 176.600 -0.022 0.000 1.113 87 E CA -2.084 54.293 56.400 -0.039 0.000 0.878 87 E CB 0.475 30.155 29.700 -0.033 0.000 1.070 87 E HN 0.251 nan 8.360 nan 0.000 0.399 88 P HA -0.130 nan 4.420 nan 0.000 0.263 88 P C -0.822 176.472 177.300 -0.010 0.000 1.162 88 P CA 0.407 63.498 63.100 -0.016 0.000 0.758 88 P CB 0.363 32.044 31.700 -0.031 0.000 0.773 89 N N 2.626 121.329 118.700 0.005 0.000 2.955 89 N HA 0.110 4.850 4.740 0.000 0.000 0.242 89 N C 1.011 176.540 175.510 0.033 0.000 1.123 89 N CA -0.416 52.648 53.050 0.023 0.000 0.949 89 N CB 0.886 39.388 38.487 0.026 0.000 1.214 89 N HN 0.254 nan 8.380 nan 0.000 0.504 90 V N -1.594 118.365 119.914 0.074 0.000 3.573 90 V HA 0.175 4.295 4.120 0.000 0.000 0.270 90 V C 0.279 176.482 176.094 0.181 0.000 1.221 90 V CA 0.286 62.688 62.300 0.170 0.000 1.163 90 V CB -0.750 31.285 31.823 0.353 0.000 0.847 90 V HN 0.135 nan 8.190 nan 0.000 0.468 91 N N 1.653 120.397 118.700 0.073 0.000 2.476 91 N HA 0.494 5.235 4.740 0.000 0.000 0.276 91 N C -2.711 172.655 175.510 -0.240 0.000 1.204 91 N CA -1.557 51.471 53.050 -0.038 0.000 0.974 91 N CB 0.074 38.582 38.487 0.034 0.000 1.204 91 N HN 0.172 nan 8.380 nan 0.000 0.543 92 P HA -0.082 nan 4.420 nan 0.000 0.257 92 P C -0.137 177.103 177.300 -0.100 0.000 1.153 92 P CA 0.493 63.354 63.100 -0.399 0.000 0.762 92 P CB 0.411 31.929 31.700 -0.303 0.000 0.743 93 T N 2.102 116.733 114.554 0.129 0.000 2.976 93 T HA -0.008 4.342 4.350 0.000 0.000 0.257 93 T C 0.895 175.737 174.700 0.238 0.000 1.051 93 T CA 0.918 63.181 62.100 0.273 0.000 1.141 93 T CB 0.042 69.201 68.868 0.485 0.000 0.881 93 T HN 0.624 nan 8.240 nan 0.000 0.461 94 K N -0.213 120.417 120.400 0.385 0.000 2.522 94 K HA 0.522 4.843 4.320 0.000 0.000 0.270 94 K C -2.304 174.470 176.600 0.291 0.000 0.926 94 K CA -0.737 55.673 56.287 0.205 0.000 0.730 94 K CB 0.684 33.239 32.500 0.091 0.000 1.418 94 K HN 0.040 nan 8.250 nan 0.000 0.337 95 L N 0.759 122.076 121.223 0.158 0.000 2.506 95 L HA 0.512 4.852 4.340 0.000 0.000 0.257 95 L C -2.241 174.669 176.870 0.067 0.000 0.964 95 L CA -1.050 53.885 54.840 0.158 0.000 0.836 95 L CB 1.479 43.590 42.059 0.087 0.000 1.384 95 L HN 0.752 nan 8.230 nan 0.000 0.410 96 P HA 0.460 nan 4.420 nan 0.000 0.342 96 P C -1.182 176.222 177.300 0.174 0.000 1.369 96 P CA 0.060 63.227 63.100 0.112 0.000 0.800 96 P CB 0.858 32.605 31.700 0.077 0.000 1.884 97 F N -2.501 117.410 119.950 -0.066 0.000 2.662 97 F HA 0.458 4.985 4.527 0.000 0.000 0.312 97 F C -0.503 175.257 175.800 -0.066 0.000 1.113 97 F CA -0.764 57.190 58.000 -0.077 0.000 0.951 97 F CB 1.544 40.471 39.000 -0.121 0.000 1.344 97 F HN -0.025 nan 8.300 nan 0.000 0.462 98 I N 4.134 124.710 120.570 0.010 0.000 2.428 98 I HA 0.293 4.464 4.170 0.000 0.000 0.279 98 I C -1.074 175.095 176.117 0.086 0.000 1.040 98 I CA -0.480 60.819 61.300 -0.002 0.000 1.171 98 I CB 0.980 38.905 38.000 -0.126 0.000 1.312 98 I HN 0.226 nan 8.210 nan 0.000 0.470 99 I N 6.286 126.906 120.570 0.084 0.000 2.269 99 I HA 0.211 4.381 4.170 0.000 0.000 0.293 99 I C 0.265 176.409 176.117 0.044 0.000 1.106 99 I CA -0.260 61.092 61.300 0.087 0.000 1.248 99 I CB 0.837 38.884 38.000 0.077 0.000 1.444 99 I HN 0.553 nan 8.210 nan 0.000 0.497 100 M N 6.838 126.460 119.600 0.038 0.000 2.156 100 M HA 0.241 4.722 4.480 0.000 0.000 0.345 100 M C -1.151 175.166 176.300 0.029 0.000 1.398 100 M CA -0.082 55.227 55.300 0.015 0.000 1.148 100 M CB 0.279 32.879 32.600 -0.001 0.000 1.663 100 M HN 0.249 nan 8.290 nan 0.000 0.464 101 L N 8.351 129.581 121.223 0.012 0.000 2.321 101 L HA 0.359 4.699 4.340 0.000 0.000 0.272 101 L C -0.727 176.125 176.870 -0.030 0.000 1.050 101 L CA -0.432 54.411 54.840 0.006 0.000 0.893 101 L CB 0.867 42.935 42.059 0.014 0.000 1.272 101 L HN 0.609 nan 8.230 nan 0.000 0.435 102 V N 1.853 121.730 119.914 -0.063 0.000 2.432 102 V HA 0.870 4.990 4.120 0.000 0.000 0.271 102 V C 0.477 176.494 176.094 -0.127 0.000 1.046 102 V CA -0.397 61.833 62.300 -0.117 0.000 0.945 102 V CB 0.764 32.465 31.823 -0.205 0.000 0.992 102 V HN 0.740 nan 8.190 nan 0.000 0.471 103 G N 3.529 112.254 108.800 -0.124 0.000 2.542 103 G HA2 0.617 4.577 3.960 0.000 0.000 0.311 103 G HA3 0.617 4.577 3.960 0.000 0.000 0.311 103 G C -0.085 174.701 174.900 -0.190 0.000 1.298 103 G CA -0.141 44.880 45.100 -0.132 0.000 0.973 103 G HN 1.382 nan 8.290 nan 0.000 0.487 104 V N -0.128 119.635 119.914 -0.252 0.000 4.245 104 V HA 0.210 4.330 4.120 0.000 0.000 0.242 104 V C 1.181 177.091 176.094 -0.306 0.000 0.851 104 V CA 0.229 62.290 62.300 -0.398 0.000 0.871 104 V CB -0.377 30.990 31.823 -0.761 0.000 1.057 104 V HN 0.683 nan 8.190 nan 0.000 0.341 105 Q N 0.819 120.423 119.800 -0.327 0.000 2.651 105 Q HA 0.242 4.582 4.340 0.000 0.000 0.224 105 Q C 0.793 176.727 176.000 -0.111 0.000 1.094 105 Q CA 0.763 56.468 55.803 -0.164 0.000 1.018 105 Q CB 0.389 29.088 28.738 -0.064 0.000 1.292 105 Q HN 1.088 nan 8.270 nan 0.000 0.588 106 G N 0.473 109.236 108.800 -0.062 0.000 2.277 106 G HA2 0.107 4.067 3.960 0.000 0.000 0.379 106 G HA3 0.107 4.067 3.960 0.000 0.000 0.379 106 G C -0.853 174.037 174.900 -0.015 0.000 1.354 106 G CA 0.584 45.662 45.100 -0.038 0.000 1.158 106 G HN 0.874 nan 8.290 nan 0.000 0.629 107 S N -2.448 113.249 115.700 -0.005 0.000 3.634 107 S HA 0.274 4.744 4.470 0.000 0.000 0.830 107 S C 0.982 175.582 174.600 0.000 0.000 0.425 107 S CA 0.889 59.094 58.200 0.008 0.000 1.429 107 S CB -1.308 61.914 63.200 0.037 0.000 0.843 107 S HN 2.754 nan 8.310 nan 0.000 1.111 108 G N 2.217 111.013 108.800 -0.006 0.000 2.396 108 G HA2 -0.445 3.515 3.960 0.000 0.000 0.242 108 G HA3 -0.445 3.515 3.960 0.000 0.000 0.242 108 G C 0.912 175.807 174.900 -0.010 0.000 1.069 108 G CA 1.402 46.498 45.100 -0.008 0.000 0.633 108 G HN 1.248 nan 8.290 nan 0.000 0.517 109 K N 0.448 120.838 120.400 -0.016 0.000 2.097 109 K HA -0.312 4.008 4.320 0.000 0.000 0.217 109 K C 2.446 179.033 176.600 -0.022 0.000 0.806 109 K CA 4.263 60.534 56.287 -0.027 0.000 1.017 109 K CB -1.464 31.017 32.500 -0.032 0.000 0.803 109 K HN 1.054 nan 8.250 nan 0.000 0.628 110 T N -1.512 113.028 114.554 -0.024 0.000 2.634 110 T HA -0.087 4.263 4.350 0.000 0.000 0.243 110 T C 1.747 176.440 174.700 -0.011 0.000 1.121 110 T CA 3.244 65.330 62.100 -0.023 0.000 1.315 110 T CB -1.393 67.457 68.868 -0.030 0.000 0.944 110 T HN 0.747 nan 8.240 nan 0.000 0.402 111 T N 1.238 115.785 114.554 -0.012 0.000 1.696 111 T HA -0.404 3.946 4.350 0.000 0.000 0.110 111 T C 2.059 176.756 174.700 -0.004 0.000 1.926 111 T CA 4.769 66.862 62.100 -0.012 0.000 0.857 111 T CB -2.618 66.240 68.868 -0.017 0.000 0.808 111 T HN 1.378 nan 8.240 nan 0.000 0.389 112 T N 2.041 116.592 114.554 -0.005 0.000 1.861 112 T HA -0.424 3.926 4.350 0.000 0.000 0.138 112 T C 2.211 176.925 174.700 0.023 0.000 1.819 112 T CA 3.894 65.997 62.100 0.006 0.000 0.868 112 T CB -1.859 67.020 68.868 0.018 0.000 0.774 112 T HN 2.053 nan 8.240 nan 0.000 0.416 113 A N 2.829 125.671 122.820 0.036 0.000 1.888 113 A HA -0.176 4.144 4.320 0.000 0.000 0.249 113 A C 2.871 180.501 177.584 0.076 0.000 2.120 113 A CA 4.207 56.277 52.037 0.055 0.000 0.772 113 A CB -2.106 16.913 19.000 0.032 0.000 0.844 113 A HN 1.803 nan 8.150 nan 0.000 0.525 114 G N -0.715 108.118 108.800 0.055 0.000 2.988 114 G HA2 -0.369 3.591 3.960 0.000 0.000 0.204 114 G HA3 -0.369 3.591 3.960 0.000 0.000 0.204 114 G C 1.383 176.380 174.900 0.162 0.000 1.378 114 G CA 1.618 46.764 45.100 0.076 0.000 0.781 114 G HN 0.714 nan 8.290 nan 0.000 0.738 115 K N 0.257 120.713 120.400 0.093 0.000 2.163 115 K HA -0.251 4.069 4.320 0.000 0.000 0.210 115 K C 2.385 179.225 176.600 0.400 0.000 1.048 115 K CA 1.609 58.054 56.287 0.265 0.000 0.928 115 K CB -0.572 31.945 32.500 0.030 0.000 0.716 115 K HN 0.328 nan 8.250 nan 0.000 0.459 116 L N 1.109 122.435 121.223 0.172 0.000 1.933 116 L HA -0.221 4.119 4.340 0.000 0.000 0.220 116 L C 2.305 179.376 176.870 0.335 0.000 1.078 116 L CA 2.391 57.332 54.840 0.169 0.000 0.773 116 L CB -1.235 40.904 42.059 0.135 0.000 0.890 116 L HN 0.165 nan 8.230 nan 0.000 0.434 117 A N -0.932 122.040 122.820 0.255 0.000 1.849 117 A HA -0.328 3.992 4.320 0.000 0.000 0.216 117 A C 2.241 179.940 177.584 0.193 0.000 1.225 117 A CA 2.523 54.686 52.037 0.210 0.000 0.653 117 A CB -1.785 17.294 19.000 0.131 0.000 0.844 117 A HN 0.853 nan 8.150 nan 0.000 0.453 118 Y N 0.100 120.448 120.300 0.080 0.000 2.130 118 Y HA -0.435 4.115 4.550 0.000 0.000 0.245 118 Y C 1.925 177.865 175.900 0.066 0.000 1.287 118 Y CA 3.001 61.136 58.100 0.059 0.000 1.047 118 Y CB -1.366 37.123 38.460 0.048 0.000 0.849 118 Y HN 0.464 nan 8.280 nan 0.000 0.517 119 F N 0.089 119.741 119.950 -0.498 0.000 2.043 119 F HA -0.332 4.196 4.527 0.000 0.000 0.297 119 F C 2.023 177.553 175.800 -0.450 0.000 1.118 119 F CA 2.235 59.822 58.000 -0.689 0.000 1.202 119 F CB -1.576 37.154 39.000 -0.451 0.000 0.965 119 F HN 0.253 nan 8.300 nan 0.000 0.482 120 Y N 0.589 120.299 120.300 -0.983 0.000 2.403 120 Y HA -0.184 4.367 4.550 0.000 0.000 0.291 120 Y C 2.647 178.333 175.900 -0.356 0.000 1.143 120 Y CA 1.595 59.169 58.100 -0.877 0.000 1.257 120 Y CB -0.470 37.679 38.460 -0.518 0.000 0.984 120 Y HN 0.217 nan 8.280 nan 0.000 0.550 121 K N 1.256 121.572 120.400 -0.140 0.000 2.062 121 K HA -0.154 4.166 4.320 0.000 0.000 0.205 121 K C 1.206 177.701 176.600 -0.175 0.000 1.051 121 K CA 1.121 57.350 56.287 -0.097 0.000 0.941 121 K CB -0.114 32.345 32.500 -0.067 0.000 0.719 121 K HN 0.087 nan 8.250 nan 0.000 0.440 122 K N 0.885 121.126 120.400 -0.266 0.000 2.968 122 K HA 0.056 4.376 4.320 0.000 0.000 0.249 122 K C 0.332 176.804 176.600 -0.214 0.000 1.062 122 K CA -0.042 56.105 56.287 -0.232 0.000 1.215 122 K CB 0.291 32.621 32.500 -0.283 0.000 1.097 122 K HN 0.083 nan 8.250 nan 0.000 0.462 123 R N -1.504 118.877 120.500 -0.198 0.000 2.612 123 R HA 0.114 4.454 4.340 0.000 0.000 0.260 123 R C 0.418 176.552 176.300 -0.276 0.000 0.943 123 R CA 0.598 56.642 56.100 -0.093 0.000 1.036 123 R CB 1.113 31.410 30.300 -0.006 0.000 1.520 123 R HN 0.303 nan 8.270 nan 0.000 0.563 124 G N 1.578 110.131 108.800 -0.412 0.000 2.467 124 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 124 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 124 G C -0.796 173.419 174.900 -1.142 0.000 1.127 124 G CA -0.270 44.424 45.100 -0.676 0.000 0.924 124 G HN 0.197 nan 8.290 nan 0.000 0.499 125 Y N -1.131 119.129 120.300 -0.067 0.000 2.553 125 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 125 Y C 0.270 176.143 175.900 -0.044 0.000 1.019 125 Y CA -1.547 56.520 58.100 -0.057 0.000 1.032 125 Y CB 1.362 39.773 38.460 -0.081 0.000 1.284 125 Y HN -0.028 nan 8.280 nan 0.000 0.466 126 K N 2.979 123.462 120.400 0.137 0.000 2.166 126 K HA 0.180 4.500 4.320 0.000 0.000 0.273 126 K C 0.607 177.247 176.600 0.065 0.000 1.095 126 K CA -0.062 56.274 56.287 0.082 0.000 0.985 126 K CB -0.758 31.793 32.500 0.085 0.000 1.172 126 K HN 0.633 nan 8.250 nan 0.000 0.401 127 V N 0.344 120.282 119.914 0.039 0.000 3.254 127 V HA 0.485 4.605 4.120 0.000 0.000 0.163 127 V C 0.801 176.855 176.094 -0.066 0.000 0.803 127 V CA 0.179 62.474 62.300 -0.008 0.000 1.254 127 V CB -1.069 30.757 31.823 0.005 0.000 0.935 127 V HN 0.812 nan 8.190 nan 0.000 0.363 128 G N -0.564 108.159 108.800 -0.128 0.000 2.760 128 G HA2 0.408 4.368 3.960 0.000 0.000 0.540 128 G HA3 0.408 4.368 3.960 0.000 0.000 0.540 128 G C -1.636 173.015 174.900 -0.415 0.000 1.476 128 G CA -0.358 44.538 45.100 -0.340 0.000 0.949 128 G HN 0.976 nan 8.290 nan 0.000 0.633 129 L N 0.842 121.874 121.223 -0.318 0.000 2.303 129 L HA 0.971 5.311 4.340 0.000 0.000 0.256 129 L C 0.097 176.907 176.870 -0.100 0.000 1.034 129 L CA -1.373 53.353 54.840 -0.190 0.000 0.832 129 L CB 2.249 44.273 42.059 -0.058 0.000 1.403 129 L HN 0.642 nan 8.230 nan 0.000 0.419 130 V N -0.183 119.705 119.914 -0.042 0.000 2.891 130 V HA 0.640 4.760 4.120 0.000 0.000 0.304 130 V C -0.440 175.623 176.094 -0.052 0.000 1.171 130 V CA -1.017 61.292 62.300 0.016 0.000 0.943 130 V CB 1.987 33.871 31.823 0.101 0.000 1.037 130 V HN 0.853 nan 8.190 nan 0.000 0.427 131 A N 3.018 125.770 122.820 -0.112 0.000 2.655 131 A HA 0.584 4.904 4.320 0.000 0.000 0.297 131 A C 0.885 178.361 177.584 -0.180 0.000 1.461 131 A CA 0.526 52.434 52.037 -0.215 0.000 1.146 131 A CB -0.236 18.486 19.000 -0.463 0.000 1.108 131 A HN 1.504 nan 8.150 nan 0.000 0.550 132 A N 3.332 126.087 122.820 -0.109 0.000 3.258 132 A HA 0.478 4.798 4.320 0.000 0.000 0.275 132 A C -0.183 177.373 177.584 -0.046 0.000 1.452 132 A CA -0.282 51.717 52.037 -0.064 0.000 1.120 132 A CB -0.080 18.904 19.000 -0.027 0.000 1.107 132 A HN 0.663 nan 8.150 nan 0.000 0.651 133 D N 0.429 120.779 120.400 -0.084 0.000 2.861 133 D HA 0.306 4.946 4.640 0.000 0.000 0.216 133 D C -1.012 175.248 176.300 -0.066 0.000 1.323 133 D CA -0.110 53.885 54.000 -0.008 0.000 0.917 133 D CB 2.169 42.964 40.800 -0.009 0.000 1.582 133 D HN 0.303 nan 8.370 nan 0.000 0.576 134 V N 0.792 120.661 119.914 -0.075 0.000 2.384 134 V HA 0.465 4.585 4.120 0.000 0.000 0.257 134 V C -0.831 175.008 176.094 -0.424 0.000 0.969 134 V CA -0.291 61.871 62.300 -0.231 0.000 0.910 134 V CB -0.316 31.338 31.823 -0.282 0.000 1.150 134 V HN 0.570 nan 8.190 nan 0.000 0.481 135 Y N 0.760 121.030 120.300 -0.051 0.000 2.855 135 Y HA 0.442 4.992 4.550 0.000 0.000 0.251 135 Y C 1.215 177.096 175.900 -0.032 0.000 1.152 135 Y CA -0.574 57.502 58.100 -0.039 0.000 1.201 135 Y CB 0.497 38.931 38.460 -0.044 0.000 1.392 135 Y HN 0.372 nan 8.280 nan 0.000 0.470 136 R N 3.055 123.651 120.500 0.160 0.000 2.346 136 R HA 0.278 4.618 4.340 0.000 0.000 0.311 136 R C -1.910 174.409 176.300 0.032 0.000 0.983 136 R CA -1.681 54.462 56.100 0.072 0.000 0.880 136 R CB 0.851 31.180 30.300 0.048 0.000 1.100 136 R HN 0.015 nan 8.270 nan 0.000 0.453 137 P HA -0.290 nan 4.420 nan 0.000 0.230 137 P C 0.246 177.568 177.300 0.037 0.000 0.853 137 P CA 1.186 64.309 63.100 0.039 0.000 1.096 137 P CB -0.317 31.406 31.700 0.040 0.000 0.677 138 A N -0.168 122.677 122.820 0.042 0.000 2.009 138 A HA 0.060 4.380 4.320 0.000 0.000 0.208 138 A C 1.682 179.264 177.584 -0.003 0.000 1.647 138 A CA 1.107 53.175 52.037 0.052 0.000 1.850 138 A CB -1.563 17.459 19.000 0.037 0.000 0.651 138 A HN 0.535 nan 8.150 nan 0.000 0.688 139 A N 0.682 123.431 122.820 -0.117 0.000 2.848 139 A HA 0.079 4.399 4.320 0.000 0.000 0.181 139 A C 1.543 178.962 177.584 -0.276 0.000 1.005 139 A CA 1.624 53.427 52.037 -0.391 0.000 1.013 139 A CB -1.298 17.104 19.000 -0.997 0.000 0.808 139 A HN 0.852 nan 8.150 nan 0.000 0.570 140 Y N 0.728 121.016 120.300 -0.020 0.000 1.827 140 Y HA -0.250 4.300 4.550 0.000 0.000 0.201 140 Y C 1.575 177.473 175.900 -0.003 0.000 0.995 140 Y CA 0.880 58.972 58.100 -0.013 0.000 0.948 140 Y CB -2.010 36.439 38.460 -0.017 0.000 0.858 140 Y HN 0.695 nan 8.280 nan 0.000 0.559 141 D N -0.386 120.225 120.400 0.351 0.000 3.897 141 D HA -0.450 4.190 4.640 0.000 0.000 0.255 141 D C 1.847 178.206 176.300 0.098 0.000 0.707 141 D CA 2.033 56.137 54.000 0.173 0.000 0.793 141 D CB -1.201 39.701 40.800 0.170 0.000 0.354 141 D HN 0.567 nan 8.370 nan 0.000 0.267 142 Q N 0.270 120.108 119.800 0.064 0.000 2.208 142 Q HA -0.373 3.967 4.340 0.000 0.000 0.219 142 Q C 2.174 178.194 176.000 0.033 0.000 1.027 142 Q CA 3.056 58.881 55.803 0.036 0.000 0.925 142 Q CB -0.383 28.367 28.738 0.021 0.000 1.006 142 Q HN 0.643 nan 8.270 nan 0.000 0.415 143 L N 0.035 121.279 121.223 0.035 0.000 1.961 143 L HA -0.127 4.213 4.340 0.000 0.000 0.209 143 L C 2.729 179.630 176.870 0.052 0.000 1.075 143 L CA 2.303 57.161 54.840 0.030 0.000 0.749 143 L CB -1.681 40.386 42.059 0.013 0.000 0.890 143 L HN 0.473 nan 8.230 nan 0.000 0.433 144 L N -0.617 120.658 121.223 0.087 0.000 2.272 144 L HA -0.440 3.900 4.340 0.000 0.000 0.233 144 L C 2.364 179.274 176.870 0.068 0.000 1.125 144 L CA 2.430 57.330 54.840 0.100 0.000 0.851 144 L CB -1.244 40.887 42.059 0.120 0.000 0.933 144 L HN 0.644 nan 8.230 nan 0.000 0.452 145 Q N 0.502 120.334 119.800 0.053 0.000 1.131 145 Q HA -0.294 4.046 4.340 0.000 0.000 0.728 145 Q C 2.184 178.206 176.000 0.037 0.000 0.949 145 Q CA 2.608 58.433 55.803 0.037 0.000 0.850 145 Q CB -1.235 27.518 28.738 0.025 0.000 0.916 145 Q HN 0.818 nan 8.270 nan 0.000 0.288 146 L N -0.880 120.359 121.223 0.027 0.000 2.244 146 L HA -0.356 3.984 4.340 0.000 0.000 0.239 146 L C 2.244 179.141 176.870 0.046 0.000 1.131 146 L CA 2.454 57.310 54.840 0.027 0.000 0.854 146 L CB -2.290 39.780 42.059 0.019 0.000 0.951 146 L HN 0.552 nan 8.230 nan 0.000 0.449 147 G N 1.463 110.295 108.800 0.054 0.000 2.816 147 G HA2 -0.467 3.493 3.960 0.000 0.000 0.229 147 G HA3 -0.467 3.493 3.960 0.000 0.000 0.229 147 G C 1.331 176.269 174.900 0.063 0.000 1.158 147 G CA 2.044 47.183 45.100 0.065 0.000 0.761 147 G HN 0.805 nan 8.290 nan 0.000 0.636 148 N N 0.082 118.815 118.700 0.056 0.000 2.197 148 N HA -0.081 4.659 4.740 0.000 0.000 0.184 148 N C 1.972 177.509 175.510 0.044 0.000 1.030 148 N CA 1.389 54.469 53.050 0.050 0.000 0.851 148 N CB -0.899 37.614 38.487 0.044 0.000 1.003 148 N HN 0.415 nan 8.380 nan 0.000 0.430 149 Q N 1.354 121.177 119.800 0.039 0.000 2.632 149 Q HA -0.086 4.254 4.340 0.000 0.000 0.220 149 Q C 1.380 177.405 176.000 0.041 0.000 0.980 149 Q CA 0.732 56.554 55.803 0.032 0.000 0.934 149 Q CB -0.297 28.455 28.738 0.023 0.000 0.979 149 Q HN 0.830 nan 8.270 nan 0.000 0.557 150 I N -6.325 114.279 120.570 0.056 0.000 4.670 150 I HA 0.408 4.578 4.170 0.000 0.000 0.339 150 I C 0.846 177.006 176.117 0.073 0.000 1.310 150 I CA 0.387 61.736 61.300 0.082 0.000 1.288 150 I CB 0.800 38.870 38.000 0.116 0.000 1.427 150 I HN 0.008 nan 8.210 nan 0.000 0.494 151 G N 2.121 110.954 108.800 0.056 0.000 2.204 151 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 151 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 151 G C -0.287 174.643 174.900 0.050 0.000 1.062 151 G CA 0.147 45.275 45.100 0.046 0.000 0.798 151 G HN 0.429 nan 8.290 nan 0.000 0.496 152 V N 1.059 121.008 119.914 0.059 0.000 2.445 152 V HA 0.337 4.458 4.120 0.000 0.000 0.283 152 V C 0.644 176.781 176.094 0.072 0.000 1.014 152 V CA -0.477 61.861 62.300 0.062 0.000 0.852 152 V CB 1.473 33.333 31.823 0.063 0.000 1.021 152 V HN 0.641 nan 8.190 nan 0.000 0.435 153 Q N 2.688 122.538 119.800 0.083 0.000 2.700 153 Q HA 0.426 4.766 4.340 0.000 0.000 0.232 153 Q C -0.739 175.337 176.000 0.125 0.000 1.110 153 Q CA 0.408 56.277 55.803 0.110 0.000 1.026 153 Q CB 1.151 29.967 28.738 0.129 0.000 1.311 153 Q HN 0.553 nan 8.270 nan 0.000 0.583 154 V N -0.035 119.985 119.914 0.176 0.000 3.076 154 V HA 0.522 4.642 4.120 0.000 0.000 0.311 154 V C -1.753 174.559 176.094 0.363 0.000 1.461 154 V CA -0.788 61.633 62.300 0.202 0.000 1.029 154 V CB 1.816 33.718 31.823 0.132 0.000 1.061 154 V HN 0.862 nan 8.190 nan 0.000 0.474 155 Y N -0.772 119.650 120.300 0.203 0.000 2.573 155 Y HA 0.746 5.296 4.550 0.000 0.000 0.328 155 Y C -0.505 175.534 175.900 0.233 0.000 1.170 155 Y CA 0.144 58.380 58.100 0.227 0.000 1.078 155 Y CB 1.426 40.062 38.460 0.293 0.000 1.341 155 Y HN 1.082 nan 8.280 nan 0.000 0.459 156 G N 2.674 111.111 108.800 -0.605 0.000 2.650 156 G HA2 0.496 4.456 3.960 0.000 0.000 0.310 156 G HA3 0.496 4.456 3.960 0.000 0.000 0.310 156 G C -1.921 172.827 174.900 -0.254 0.000 1.270 156 G CA -0.917 43.914 45.100 -0.449 0.000 0.810 156 G HN 0.620 nan 8.290 nan 0.000 0.493 157 E N 0.521 120.810 120.200 0.149 0.000 2.432 157 E HA 0.477 4.827 4.350 0.000 0.000 0.272 157 E C -2.665 174.013 176.600 0.130 0.000 0.937 157 E CA -1.613 54.828 56.400 0.068 0.000 0.812 157 E CB 2.412 32.130 29.700 0.029 0.000 1.377 157 E HN 0.175 nan 8.360 nan 0.000 0.399 158 P HA -0.179 nan 4.420 nan 0.000 0.264 158 P C -0.179 177.140 177.300 0.031 0.000 1.156 158 P CA 0.614 63.602 63.100 -0.186 0.000 0.756 158 P CB 0.408 31.978 31.700 -0.216 0.000 0.764 159 N N 2.067 120.823 118.700 0.093 0.000 1.276 159 N HA -0.377 4.363 4.740 0.000 0.000 0.137 159 N C 0.246 175.794 175.510 0.063 0.000 0.642 159 N CA 1.706 54.793 53.050 0.063 0.000 0.986 159 N CB -1.644 36.852 38.487 0.015 0.000 1.277 159 N HN 0.883 nan 8.380 nan 0.000 0.495 160 N N 2.022 120.733 118.700 0.018 0.000 2.536 160 N HA -0.256 4.485 4.740 0.000 0.000 0.299 160 N C -1.279 174.209 175.510 -0.037 0.000 1.309 160 N CA 0.479 53.529 53.050 -0.001 0.000 0.696 160 N CB -0.465 38.034 38.487 0.020 0.000 0.965 160 N HN 0.361 nan 8.380 nan 0.000 0.530 161 Q N 2.406 122.161 119.800 -0.076 0.000 2.465 161 Q HA 0.265 4.605 4.340 0.000 0.000 0.237 161 Q C -0.719 175.189 176.000 -0.155 0.000 1.051 161 Q CA -0.427 55.281 55.803 -0.157 0.000 0.874 161 Q CB 0.884 29.511 28.738 -0.185 0.000 1.207 161 Q HN 0.469 nan 8.270 nan 0.000 0.508 162 N N 3.224 121.835 118.700 -0.148 0.000 4.647 162 N HA 0.045 4.785 4.740 0.000 0.000 0.168 162 N C -2.803 172.666 175.510 -0.069 0.000 1.199 162 N CA -0.590 52.398 53.050 -0.104 0.000 0.960 162 N CB 1.315 39.767 38.487 -0.059 0.000 1.638 162 N HN 0.213 nan 8.380 nan 0.000 0.911 163 P HA 0.150 nan 4.420 nan 0.000 0.309 163 P C 1.392 178.692 177.300 0.000 0.000 1.423 163 P CA 0.263 63.350 63.100 -0.021 0.000 0.814 163 P CB 0.857 32.562 31.700 0.009 0.000 1.900 164 I N -1.790 118.789 120.570 0.016 0.000 4.899 164 I HA -0.501 3.669 4.170 0.000 0.000 0.039 164 I C 2.234 178.370 176.117 0.031 0.000 0.635 164 I CA 2.216 63.530 61.300 0.023 0.000 0.249 164 I CB -2.157 35.854 38.000 0.019 0.000 0.341 164 I HN 0.355 nan 8.210 nan 0.000 0.151 165 E N 0.603 120.819 120.200 0.027 0.000 2.144 165 E HA -0.363 3.988 4.350 0.000 0.000 0.243 165 E C 1.815 178.454 176.600 0.065 0.000 1.043 165 E CA 2.489 58.912 56.400 0.038 0.000 0.952 165 E CB -0.438 29.280 29.700 0.031 0.000 0.849 165 E HN 0.598 nan 8.360 nan 0.000 0.522 166 I N 1.187 121.795 120.570 0.063 0.000 2.141 166 I HA -0.405 3.765 4.170 0.000 0.000 0.243 166 I C 2.141 178.337 176.117 0.132 0.000 1.035 166 I CA 2.290 63.642 61.300 0.088 0.000 1.302 166 I CB -0.706 37.298 38.000 0.005 0.000 1.006 166 I HN 0.307 nan 8.210 nan 0.000 0.413 167 A N 0.017 122.887 122.820 0.083 0.000 1.836 167 A HA -0.335 3.985 4.320 0.000 0.000 0.215 167 A C 2.319 179.986 177.584 0.138 0.000 1.214 167 A CA 2.691 54.789 52.037 0.101 0.000 0.636 167 A CB -1.214 17.819 19.000 0.055 0.000 0.847 167 A HN 0.494 nan 8.150 nan 0.000 0.451 168 K N 0.130 120.584 120.400 0.088 0.000 2.044 168 K HA -0.267 4.053 4.320 0.000 0.000 0.224 168 K C 1.832 178.488 176.600 0.094 0.000 1.056 168 K CA 2.550 58.881 56.287 0.073 0.000 0.962 168 K CB -0.574 31.952 32.500 0.045 0.000 0.730 168 K HN 0.556 nan 8.250 nan 0.000 0.453 169 K N -0.717 119.748 120.400 0.109 0.000 1.977 169 K HA -0.220 4.100 4.320 0.000 0.000 0.231 169 K C 1.983 178.656 176.600 0.122 0.000 1.040 169 K CA 1.857 58.212 56.287 0.113 0.000 1.029 169 K CB -1.230 31.399 32.500 0.215 0.000 0.737 169 K HN 0.429 nan 8.250 nan 0.000 0.446 170 G N 1.147 110.183 108.800 0.393 0.000 3.025 170 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 170 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 170 G C 1.284 176.366 174.900 0.303 0.000 1.229 170 G CA 2.557 47.962 45.100 0.509 0.000 0.764 170 G HN 0.244 nan 8.290 nan 0.000 0.857 171 V N 1.254 121.549 119.914 0.636 0.000 2.347 171 V HA -0.437 3.683 4.120 0.000 0.000 0.182 171 V C 2.246 178.484 176.094 0.241 0.000 0.868 171 V CA 3.035 65.611 62.300 0.460 0.000 1.462 171 V CB -1.368 30.570 31.823 0.191 0.000 0.879 171 V HN 0.648 nan 8.190 nan 0.000 0.489 172 D N -0.193 120.243 120.400 0.059 0.000 2.346 172 D HA -0.194 4.446 4.640 0.000 0.000 0.202 172 D C 1.646 177.840 176.300 -0.177 0.000 1.007 172 D CA 1.897 55.875 54.000 -0.036 0.000 0.923 172 D CB -0.360 40.414 40.800 -0.044 0.000 0.891 172 D HN 0.461 nan 8.370 nan 0.000 0.460 173 I N 0.910 121.217 120.570 -0.440 0.000 2.043 173 I HA -0.275 3.895 4.170 0.000 0.000 0.223 173 I C 2.371 178.141 176.117 -0.579 0.000 1.026 173 I CA 0.785 61.649 61.300 -0.727 0.000 1.326 173 I CB -1.654 35.489 38.000 -1.428 0.000 1.060 173 I HN -0.051 nan 8.210 nan 0.000 0.386 174 F N 0.715 120.651 119.950 -0.023 0.000 2.082 174 F HA -0.276 4.251 4.527 0.000 0.000 0.298 174 F C 2.555 178.352 175.800 -0.004 0.000 1.091 174 F CA 1.530 59.528 58.000 -0.004 0.000 1.230 174 F CB -2.035 36.977 39.000 0.020 0.000 0.983 174 F HN -0.042 nan 8.300 nan 0.000 0.485 175 V N 0.739 120.740 119.914 0.145 0.000 2.231 175 V HA -0.382 3.738 4.120 0.000 0.000 0.248 175 V C 2.506 178.606 176.094 0.009 0.000 1.054 175 V CA 2.512 64.861 62.300 0.081 0.000 1.015 175 V CB -0.989 30.870 31.823 0.061 0.000 0.638 175 V HN 0.369 nan 8.190 nan 0.000 0.444 176 K N 1.984 122.351 120.400 -0.054 0.000 2.113 176 K HA -0.217 4.103 4.320 0.000 0.000 0.208 176 K C 1.454 178.029 176.600 -0.042 0.000 1.047 176 K CA 2.260 58.510 56.287 -0.062 0.000 0.928 176 K CB -0.694 31.741 32.500 -0.108 0.000 0.716 176 K HN 0.632 nan 8.250 nan 0.000 0.446 177 N N 1.211 119.889 118.700 -0.037 0.000 2.412 177 N HA -0.025 4.716 4.740 0.000 0.000 0.184 177 N C -0.577 174.949 175.510 0.028 0.000 1.101 177 N CA 0.600 53.646 53.050 -0.007 0.000 0.881 177 N CB 0.122 38.607 38.487 -0.003 0.000 0.969 177 N HN 0.283 nan 8.380 nan 0.000 0.459 178 K N -0.448 119.976 120.400 0.040 0.000 3.162 178 K HA -0.163 4.157 4.320 0.000 0.000 0.268 178 K C -0.354 176.291 176.600 0.076 0.000 1.062 178 K CA 0.312 56.630 56.287 0.052 0.000 0.769 178 K CB -1.458 31.061 32.500 0.032 0.000 1.274 178 K HN 0.074 nan 8.250 nan 0.000 0.478 179 M N 0.439 120.108 119.600 0.115 0.000 1.801 179 M HA 0.104 4.584 4.480 0.000 0.000 0.198 179 M C 1.474 177.835 176.300 0.102 0.000 1.248 179 M CA 0.482 55.853 55.300 0.117 0.000 0.893 179 M CB 0.317 33.012 32.600 0.158 0.000 1.199 179 M HN 0.118 nan 8.290 nan 0.000 0.482 180 D N -0.990 119.466 120.400 0.093 0.000 2.597 180 D HA 0.310 4.950 4.640 0.000 0.000 0.261 180 D C -0.408 175.915 176.300 0.040 0.000 1.023 180 D CA 0.738 54.786 54.000 0.081 0.000 0.927 180 D CB 0.508 41.386 40.800 0.130 0.000 1.168 180 D HN 0.210 nan 8.370 nan 0.000 0.491 181 I N 0.864 121.435 120.570 0.002 0.000 2.571 181 I HA 0.249 4.419 4.170 0.000 0.000 0.289 181 I C -1.168 174.904 176.117 -0.076 0.000 1.115 181 I CA -0.557 60.714 61.300 -0.049 0.000 1.045 181 I CB 2.462 40.343 38.000 -0.198 0.000 1.238 181 I HN -0.273 nan 8.210 nan 0.000 0.424 182 I N 6.924 127.459 120.570 -0.059 0.000 2.460 182 I HA 0.546 4.716 4.170 0.000 0.000 0.298 182 I C -0.682 175.392 176.117 -0.072 0.000 0.989 182 I CA -0.455 60.766 61.300 -0.133 0.000 1.173 182 I CB 1.499 39.406 38.000 -0.156 0.000 1.338 182 I HN 0.237 nan 8.210 nan 0.000 0.456 183 I N 6.221 126.735 120.570 -0.092 0.000 2.498 183 I HA 0.589 4.759 4.170 0.000 0.000 0.290 183 I C -0.913 175.178 176.117 -0.043 0.000 1.032 183 I CA -0.671 60.611 61.300 -0.029 0.000 1.073 183 I CB 1.955 39.957 38.000 0.003 0.000 1.251 183 I HN 0.107 nan 8.210 nan 0.000 0.426 184 V N 3.076 122.981 119.914 -0.016 0.000 2.555 184 V HA 0.324 4.444 4.120 0.000 0.000 0.283 184 V C -0.843 175.243 176.094 -0.012 0.000 1.020 184 V CA -0.677 61.612 62.300 -0.019 0.000 0.883 184 V CB 1.424 33.240 31.823 -0.012 0.000 1.030 184 V HN 0.765 nan 8.190 nan 0.000 0.448 185 D N 2.917 123.305 120.400 -0.020 0.000 2.389 185 D HA 0.534 5.174 4.640 0.000 0.000 0.247 185 D C 0.080 176.363 176.300 -0.029 0.000 1.128 185 D CA 0.787 54.773 54.000 -0.023 0.000 0.884 185 D CB 1.669 42.453 40.800 -0.027 0.000 1.194 185 D HN 0.712 nan 8.370 nan 0.000 0.441 186 T N 1.136 115.674 114.554 -0.027 0.000 2.778 186 T HA 0.831 5.181 4.350 0.000 0.000 0.293 186 T C -1.503 173.175 174.700 -0.037 0.000 1.144 186 T CA 0.206 62.297 62.100 -0.015 0.000 1.010 186 T CB 0.961 69.827 68.868 -0.003 0.000 1.325 186 T HN 0.745 nan 8.240 nan 0.000 0.515 187 A N -0.315 122.492 122.820 -0.022 0.000 2.526 187 A HA 0.843 5.163 4.320 0.000 0.000 0.306 187 A C -0.472 177.000 177.584 -0.187 0.000 1.088 187 A CA -0.178 51.790 52.037 -0.115 0.000 0.600 187 A CB 0.359 19.271 19.000 -0.147 0.000 1.423 187 A HN 1.758 nan 8.150 nan 0.000 0.582 188 G N -1.301 107.211 108.800 -0.481 0.000 2.632 188 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 188 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 188 G C 0.270 174.632 174.900 -0.896 0.000 1.465 188 G CA 0.483 45.024 45.100 -0.933 0.000 0.824 188 G HN 1.278 nan 8.290 nan 0.000 0.509 189 R N -0.553 119.332 120.500 -1.025 0.000 2.288 189 R HA -0.255 4.085 4.340 0.000 0.000 0.239 189 R C -0.007 176.167 176.300 -0.210 0.000 1.109 189 R CA 2.050 57.883 56.100 -0.444 0.000 0.896 189 R CB -0.491 29.677 30.300 -0.219 0.000 0.967 189 R HN 0.514 nan 8.270 nan 0.000 0.420 190 H N -1.464 117.498 119.070 -0.180 0.000 2.481 190 H HA 0.390 4.946 4.556 0.000 0.000 0.333 190 H C 0.221 175.462 175.328 -0.145 0.000 1.066 190 H CA -0.146 55.830 56.048 -0.121 0.000 1.209 190 H CB 1.792 31.516 29.762 -0.063 0.000 1.445 190 H HN 0.491 nan 8.280 nan 0.000 0.488 191 G N 1.920 110.690 108.800 -0.049 0.000 2.727 191 G HA2 -0.003 3.958 3.960 0.000 0.000 0.212 191 G HA3 -0.003 3.958 3.960 0.000 0.000 0.212 191 G C -0.598 174.222 174.900 -0.134 0.000 2.076 191 G CA -0.247 44.748 45.100 -0.175 0.000 0.744 191 G HN 0.467 nan 8.290 nan 0.000 0.775 192 Y N 1.931 122.199 120.300 -0.053 0.000 2.954 192 Y HA 0.215 4.765 4.550 0.000 0.000 0.351 192 Y C 1.798 177.660 175.900 -0.062 0.000 1.282 192 Y CA 1.508 59.579 58.100 -0.048 0.000 1.614 192 Y CB -0.139 38.294 38.460 -0.044 0.000 1.183 192 Y HN 0.889 nan 8.280 nan 0.000 0.566 193 G N 2.766 111.638 108.800 0.121 0.000 3.329 193 G HA2 -0.393 3.567 3.960 0.000 0.000 0.220 193 G HA3 -0.393 3.567 3.960 0.000 0.000 0.220 193 G C 0.911 175.817 174.900 0.009 0.000 1.358 193 G CA 0.426 45.555 45.100 0.047 0.000 0.856 193 G HN 0.593 nan 8.290 nan 0.000 0.551 194 E N 2.394 122.579 120.200 -0.025 0.000 2.416 194 E HA 0.311 4.661 4.350 0.000 0.000 0.189 194 E C 1.867 178.457 176.600 -0.016 0.000 1.091 194 E CA 0.673 57.057 56.400 -0.026 0.000 0.889 194 E CB -0.120 29.544 29.700 -0.059 0.000 1.015 194 E HN 0.867 nan 8.360 nan 0.000 0.479 195 E N 0.617 120.809 120.200 -0.014 0.000 2.048 195 E HA -0.307 4.043 4.350 0.000 0.000 0.202 195 E C 1.415 178.001 176.600 -0.024 0.000 1.021 195 E CA 1.904 58.285 56.400 -0.032 0.000 0.825 195 E CB -1.021 28.685 29.700 0.010 0.000 0.756 195 E HN 0.158 nan 8.360 nan 0.000 0.454 196 T N 1.431 115.984 114.554 -0.000 0.000 2.731 196 T HA -0.264 4.087 4.350 0.000 0.000 0.263 196 T C 1.589 176.288 174.700 -0.002 0.000 1.033 196 T CA 2.201 64.304 62.100 0.005 0.000 1.160 196 T CB -0.321 68.555 68.868 0.012 0.000 0.849 196 T HN 0.151 nan 8.240 nan 0.000 0.469 197 K N 0.688 121.086 120.400 -0.002 0.000 2.098 197 K HA 0.257 4.577 4.320 0.000 0.000 0.203 197 K C 2.245 178.827 176.600 -0.030 0.000 1.051 197 K CA 0.349 56.636 56.287 -0.001 0.000 0.957 197 K CB -1.060 31.456 32.500 0.028 0.000 0.738 197 K HN 0.282 nan 8.250 nan 0.000 0.447 198 L N 2.299 123.487 121.223 -0.059 0.000 1.941 198 L HA -0.244 4.096 4.340 0.000 0.000 0.224 198 L C 2.287 179.103 176.870 -0.092 0.000 1.081 198 L CA 1.753 56.530 54.840 -0.106 0.000 0.784 198 L CB -1.064 40.905 42.059 -0.150 0.000 0.894 198 L HN 0.182 nan 8.230 nan 0.000 0.436 199 L N -1.738 119.429 121.223 -0.092 0.000 2.021 199 L HA -0.273 4.068 4.340 0.000 0.000 0.215 199 L C 2.454 179.297 176.870 -0.046 0.000 1.074 199 L CA 2.206 56.994 54.840 -0.087 0.000 0.760 199 L CB -1.641 40.383 42.059 -0.059 0.000 0.889 199 L HN 0.533 nan 8.230 nan 0.000 0.433 200 E N 0.598 120.782 120.200 -0.027 0.000 2.169 200 E HA -0.319 4.031 4.350 0.000 0.000 0.202 200 E C 1.968 178.566 176.600 -0.003 0.000 1.016 200 E CA 2.159 58.553 56.400 -0.009 0.000 0.817 200 E CB -0.059 29.640 29.700 -0.002 0.000 0.736 200 E HN 0.748 nan 8.360 nan 0.000 0.462 201 E N 0.311 120.504 120.200 -0.012 0.000 2.008 201 E HA -0.176 4.174 4.350 0.000 0.000 0.191 201 E C 2.195 178.802 176.600 0.011 0.000 0.986 201 E CA 1.086 57.489 56.400 0.006 0.000 0.807 201 E CB -0.359 29.338 29.700 -0.004 0.000 0.766 201 E HN 0.326 nan 8.360 nan 0.000 0.450 202 M N 1.887 121.478 119.600 -0.014 0.000 2.252 202 M HA -0.283 4.198 4.480 0.000 0.000 0.257 202 M C 1.920 178.253 176.300 0.054 0.000 1.077 202 M CA 1.524 56.826 55.300 0.004 0.000 1.066 202 M CB -0.243 32.322 32.600 -0.059 0.000 1.380 202 M HN -0.013 nan 8.290 nan 0.000 0.412 203 K N 0.619 121.035 120.400 0.026 0.000 1.974 203 K HA -0.248 4.072 4.320 0.000 0.000 0.231 203 K C 1.605 178.254 176.600 0.082 0.000 1.035 203 K CA 2.607 58.913 56.287 0.032 0.000 1.044 203 K CB -0.410 32.099 32.500 0.014 0.000 0.738 203 K HN 0.464 nan 8.250 nan 0.000 0.447 204 E N 0.294 120.531 120.200 0.062 0.000 2.063 204 E HA -0.323 4.027 4.350 0.000 0.000 0.221 204 E C 2.134 178.789 176.600 0.092 0.000 1.052 204 E CA 2.473 58.914 56.400 0.069 0.000 0.891 204 E CB -0.377 29.352 29.700 0.048 0.000 0.792 204 E HN 0.392 nan 8.360 nan 0.000 0.482 205 M N -0.416 119.228 119.600 0.074 0.000 2.622 205 M HA -0.352 4.128 4.480 0.000 0.000 0.257 205 M C 2.324 178.680 176.300 0.094 0.000 1.047 205 M CA 2.418 57.759 55.300 0.068 0.000 1.054 205 M CB -1.034 31.599 32.600 0.057 0.000 1.295 205 M HN 0.242 nan 8.290 nan 0.000 0.462 206 Y N 0.953 121.253 120.300 -0.001 0.000 2.090 206 Y HA -0.148 4.402 4.550 0.000 0.000 0.274 206 Y C 1.380 177.286 175.900 0.010 0.000 1.110 206 Y CA 1.550 59.654 58.100 0.006 0.000 1.092 206 Y CB -0.461 38.005 38.460 0.010 0.000 0.992 206 Y HN 0.158 nan 8.280 nan 0.000 0.479 207 D N 0.622 121.343 120.400 0.535 0.000 2.541 207 D HA 0.106 4.746 4.640 0.000 0.000 0.231 207 D C 0.519 176.908 176.300 0.148 0.000 1.163 207 D CA 0.995 55.202 54.000 0.345 0.000 1.077 207 D CB -0.253 40.674 40.800 0.213 0.000 1.110 207 D HN 0.411 nan 8.370 nan 0.000 0.499 208 V N 0.544 120.511 119.914 0.089 0.000 3.160 208 V HA -0.019 4.101 4.120 0.000 0.000 0.235 208 V C 1.513 177.613 176.094 0.009 0.000 1.736 208 V CA -0.306 62.021 62.300 0.044 0.000 0.970 208 V CB -0.460 31.389 31.823 0.043 0.000 0.981 208 V HN 0.328 nan 8.190 nan 0.000 0.415 209 L N 0.438 121.647 121.223 -0.024 0.000 2.116 209 L HA 0.385 4.725 4.340 0.000 0.000 0.200 209 L C 0.560 177.365 176.870 -0.109 0.000 1.084 209 L CA 1.960 56.760 54.840 -0.066 0.000 0.766 209 L CB 0.109 42.110 42.059 -0.097 0.000 0.930 209 L HN 0.521 nan 8.230 nan 0.000 0.453 210 K N -0.363 119.909 120.400 -0.214 0.000 3.204 210 K HA -0.021 4.299 4.320 0.000 0.000 0.263 210 K C -2.471 173.928 176.600 -0.334 0.000 1.214 210 K CA 0.290 56.428 56.287 -0.248 0.000 0.793 210 K CB -2.756 29.683 32.500 -0.103 0.000 1.372 210 K HN 0.357 nan 8.250 nan 0.000 0.496 211 P HA 0.178 nan 4.420 nan 0.000 0.275 211 P C 0.084 177.208 177.300 -0.294 0.000 1.228 211 P CA 0.045 62.911 63.100 -0.389 0.000 0.786 211 P CB 0.885 32.343 31.700 -0.404 0.000 0.927 212 D N 0.153 120.432 120.400 -0.202 0.000 2.320 212 D HA -0.004 4.636 4.640 0.000 0.000 0.228 212 D C 0.246 176.599 176.300 0.090 0.000 0.978 212 D CA 1.211 55.133 54.000 -0.131 0.000 0.905 212 D CB -0.161 40.364 40.800 -0.460 0.000 1.051 212 D HN 0.394 nan 8.370 nan 0.000 0.471 213 D N 0.804 121.324 120.400 0.199 0.000 2.256 213 D HA 0.345 4.985 4.640 0.000 0.000 0.240 213 D C -1.013 175.396 176.300 0.182 0.000 1.062 213 D CA -0.326 53.827 54.000 0.255 0.000 0.832 213 D CB 2.216 43.220 40.800 0.341 0.000 1.135 213 D HN -0.263 nan 8.370 nan 0.000 0.484 214 V N 4.146 124.182 119.914 0.203 0.000 2.735 214 V HA 0.587 4.707 4.120 0.000 0.000 0.310 214 V C -0.254 175.970 176.094 0.217 0.000 1.061 214 V CA -0.716 61.703 62.300 0.198 0.000 0.913 214 V CB 1.934 33.919 31.823 0.270 0.000 1.005 214 V HN 0.397 nan 8.190 nan 0.000 0.428 215 I N 4.041 124.699 120.570 0.147 0.000 2.802 215 I HA 0.571 4.741 4.170 0.000 0.000 0.298 215 I C -0.595 175.550 176.117 0.046 0.000 1.176 215 I CA -0.232 61.155 61.300 0.144 0.000 1.025 215 I CB 2.027 40.110 38.000 0.139 0.000 1.243 215 I HN 0.614 nan 8.210 nan 0.000 0.424 216 L N 6.091 127.348 121.223 0.056 0.000 2.298 216 L HA 1.000 5.340 4.340 0.000 0.000 0.268 216 L C -1.130 175.753 176.870 0.022 0.000 1.010 216 L CA -0.721 54.100 54.840 -0.033 0.000 0.812 216 L CB 1.993 44.011 42.059 -0.069 0.000 1.331 216 L HN 0.606 nan 8.230 nan 0.000 0.450 217 V N 0.259 120.170 119.914 -0.005 0.000 3.232 217 V HA 0.727 4.847 4.120 0.000 0.000 0.303 217 V C -1.161 174.937 176.094 0.007 0.000 1.311 217 V CA -0.708 61.596 62.300 0.008 0.000 1.061 217 V CB 1.839 33.671 31.823 0.014 0.000 1.085 217 V HN 0.946 nan 8.190 nan 0.000 0.447 218 I N -1.060 119.519 120.570 0.015 0.000 2.842 218 I HA 0.664 4.835 4.170 0.000 0.000 0.296 218 I C -1.647 174.483 176.117 0.022 0.000 1.538 218 I CA -0.314 61.014 61.300 0.048 0.000 0.994 218 I CB 1.465 39.515 38.000 0.083 0.000 1.372 218 I HN 0.865 nan 8.210 nan 0.000 0.478 219 D N 2.793 123.217 120.400 0.039 0.000 2.210 219 D HA 0.645 5.285 4.640 0.000 0.000 0.249 219 D C 1.090 177.381 176.300 -0.014 0.000 1.062 219 D CA 0.128 54.130 54.000 0.003 0.000 0.891 219 D CB 2.265 43.071 40.800 0.010 0.000 1.186 219 D HN 0.723 nan 8.370 nan 0.000 0.432 220 A N 2.875 125.669 122.820 -0.044 0.000 2.234 220 A HA -0.141 4.180 4.320 0.000 0.000 0.216 220 A C 2.114 179.670 177.584 -0.046 0.000 1.167 220 A CA 1.684 53.688 52.037 -0.056 0.000 0.698 220 A CB -0.732 18.222 19.000 -0.076 0.000 0.779 220 A HN 0.595 nan 8.150 nan 0.000 0.475 221 S N 0.102 115.780 115.700 -0.037 0.000 2.372 221 S HA -0.233 4.237 4.470 0.000 0.000 0.227 221 S C 1.935 176.494 174.600 -0.069 0.000 1.044 221 S CA 1.704 59.879 58.200 -0.043 0.000 1.050 221 S CB -0.445 62.738 63.200 -0.029 0.000 0.901 221 S HN 0.697 nan 8.310 nan 0.000 0.447 222 I N 0.435 120.956 120.570 -0.082 0.000 2.333 222 I HA 0.206 4.376 4.170 0.000 0.000 0.246 222 I C 1.424 177.488 176.117 -0.087 0.000 1.106 222 I CA 1.067 62.281 61.300 -0.142 0.000 1.411 222 I CB -0.850 37.028 38.000 -0.203 0.000 1.082 222 I HN 0.662 nan 8.210 nan 0.000 0.420 223 G N 0.827 109.597 108.800 -0.050 0.000 2.601 223 G HA2 -0.429 3.531 3.960 0.000 0.000 0.252 223 G HA3 -0.429 3.531 3.960 0.000 0.000 0.252 223 G C 0.638 175.535 174.900 -0.005 0.000 1.294 223 G CA 0.477 45.557 45.100 -0.032 0.000 0.912 223 G HN 0.689 nan 8.290 nan 0.000 0.574 224 Q N -0.223 119.579 119.800 0.003 0.000 2.224 224 Q HA -0.286 4.055 4.340 0.000 0.000 0.213 224 Q C 2.249 178.270 176.000 0.035 0.000 0.998 224 Q CA 2.310 58.127 55.803 0.024 0.000 0.895 224 Q CB -0.444 28.286 28.738 -0.013 0.000 0.926 224 Q HN 0.768 nan 8.270 nan 0.000 0.417 225 K N 1.185 121.582 120.400 -0.004 0.000 2.000 225 K HA -0.239 4.081 4.320 0.000 0.000 0.218 225 K C 2.369 179.013 176.600 0.074 0.000 1.053 225 K CA 1.655 57.940 56.287 -0.005 0.000 0.946 225 K CB -0.689 31.768 32.500 -0.072 0.000 0.723 225 K HN 0.372 nan 8.250 nan 0.000 0.446 226 A N 1.455 124.307 122.820 0.053 0.000 1.920 226 A HA -0.361 3.959 4.320 0.000 0.000 0.229 226 A C 1.706 179.398 177.584 0.180 0.000 1.516 226 A CA 2.414 54.523 52.037 0.120 0.000 0.714 226 A CB -1.392 17.665 19.000 0.096 0.000 0.845 226 A HN 0.515 nan 8.150 nan 0.000 0.493 227 Y N 1.138 121.450 120.300 0.019 0.000 1.422 227 Y HA -0.495 4.055 4.550 0.000 0.000 0.102 227 Y C 1.867 177.791 175.900 0.041 0.000 0.714 227 Y CA 3.303 61.414 58.100 0.018 0.000 0.455 227 Y CB -1.310 37.158 38.460 0.013 0.000 0.553 227 Y HN 0.704 nan 8.280 nan 0.000 0.752 228 D N 0.302 120.882 120.400 0.300 0.000 2.978 228 D HA -0.414 4.226 4.640 0.000 0.000 0.235 228 D C 2.043 178.393 176.300 0.084 0.000 1.081 228 D CA 2.484 56.587 54.000 0.172 0.000 0.925 228 D CB -1.321 39.609 40.800 0.216 0.000 1.070 228 D HN 0.641 nan 8.370 nan 0.000 0.494 229 L N 0.551 121.854 121.223 0.133 0.000 2.059 229 L HA -0.394 3.946 4.340 0.000 0.000 0.242 229 L C 2.392 179.330 176.870 0.114 0.000 1.107 229 L CA 3.700 58.620 54.840 0.132 0.000 0.836 229 L CB -1.147 41.033 42.059 0.202 0.000 0.933 229 L HN 0.246 nan 8.230 nan 0.000 0.446 230 A N -0.822 122.065 122.820 0.112 0.000 1.870 230 A HA -0.317 4.003 4.320 0.000 0.000 0.219 230 A C 2.220 179.873 177.584 0.115 0.000 1.224 230 A CA 3.185 55.321 52.037 0.165 0.000 0.650 230 A CB -1.514 17.515 19.000 0.048 0.000 0.836 230 A HN 0.779 nan 8.150 nan 0.000 0.454 231 S N -0.309 115.345 115.700 -0.078 0.000 2.432 231 S HA -0.283 4.188 4.470 0.000 0.000 0.266 231 S C 1.311 175.916 174.600 0.008 0.000 1.076 231 S CA 1.572 59.687 58.200 -0.142 0.000 1.320 231 S CB -0.575 62.468 63.200 -0.261 0.000 1.222 231 S HN 0.716 nan 8.310 nan 0.000 0.439 232 R N 1.341 121.872 120.500 0.051 0.000 2.633 232 R HA 0.048 4.388 4.340 0.000 0.000 0.357 232 R C 0.362 176.799 176.300 0.229 0.000 0.923 232 R CA 0.913 57.070 56.100 0.096 0.000 1.046 232 R CB -0.479 29.869 30.300 0.080 0.000 0.924 232 R HN 0.525 nan 8.270 nan 0.000 0.413 233 F N 1.485 121.436 119.950 0.003 0.000 1.820 233 F HA -0.216 4.311 4.527 0.000 0.000 0.568 233 F C 0.716 176.548 175.800 0.054 0.000 0.540 233 F CA 0.946 58.950 58.000 0.007 0.000 2.107 233 F CB -1.159 37.839 39.000 -0.003 0.000 2.943 233 F HN 0.685 nan 8.300 nan 0.000 0.240 234 H N 1.631 120.344 119.070 -0.596 0.000 2.466 234 H HA -0.166 4.390 4.556 0.000 0.000 0.297 234 H C 1.578 176.692 175.328 -0.357 0.000 1.113 234 H CA 2.132 57.773 56.048 -0.678 0.000 1.273 234 H CB 0.165 29.688 29.762 -0.398 0.000 1.371 234 H HN 0.705 nan 8.280 nan 0.000 0.528 235 Q N -0.289 119.446 119.800 -0.108 0.000 2.089 235 Q HA 0.006 4.346 4.340 0.000 0.000 0.195 235 Q C 2.698 178.676 176.000 -0.037 0.000 0.963 235 Q CA 0.598 56.348 55.803 -0.088 0.000 0.834 235 Q CB 0.027 28.744 28.738 -0.035 0.000 0.906 235 Q HN 0.421 nan 8.270 nan 0.000 0.452 236 A N 1.103 123.966 122.820 0.071 0.000 1.849 236 A HA -0.118 4.202 4.320 0.000 0.000 0.217 236 A C 1.237 178.855 177.584 0.056 0.000 1.202 236 A CA 1.434 53.537 52.037 0.110 0.000 0.629 236 A CB -0.243 18.927 19.000 0.284 0.000 0.834 236 A HN 0.207 nan 8.150 nan 0.000 0.447 237 S N -1.442 114.342 115.700 0.141 0.000 2.736 237 S HA 0.513 4.983 4.470 0.000 0.000 0.285 237 S C -2.417 172.105 174.600 -0.130 0.000 1.163 237 S CA -0.907 57.328 58.200 0.059 0.000 1.025 237 S CB 2.000 65.359 63.200 0.264 0.000 1.030 237 S HN 0.073 nan 8.310 nan 0.000 0.486 238 P HA 0.015 nan 4.420 nan 0.000 0.217 238 P C 1.463 178.754 177.300 -0.015 0.000 1.154 238 P CA 0.530 63.540 63.100 -0.151 0.000 0.841 238 P CB -0.168 31.411 31.700 -0.201 0.000 0.788 239 I N -3.131 117.456 120.570 0.028 0.000 2.800 239 I HA -0.024 4.146 4.170 0.000 0.000 0.266 239 I C 1.133 177.317 176.117 0.111 0.000 1.249 239 I CA 0.546 61.896 61.300 0.083 0.000 1.458 239 I CB -1.555 36.521 38.000 0.127 0.000 1.093 239 I HN -0.198 nan 8.210 nan 0.000 0.466 240 G N 2.064 110.913 108.800 0.081 0.000 2.305 240 G HA2 0.233 4.193 3.960 0.000 0.000 0.281 240 G HA3 0.233 4.193 3.960 0.000 0.000 0.281 240 G C -0.154 174.773 174.900 0.045 0.000 1.085 240 G CA -0.095 45.109 45.100 0.173 0.000 1.211 240 G HN 0.402 nan 8.290 nan 0.000 0.421 241 S N -0.022 115.757 115.700 0.131 0.000 2.681 241 S HA 0.793 5.263 4.470 0.000 0.000 0.299 241 S C 0.288 174.934 174.600 0.077 0.000 1.113 241 S CA -0.280 57.943 58.200 0.038 0.000 1.013 241 S CB 2.048 65.257 63.200 0.015 0.000 1.076 241 S HN 1.208 nan 8.310 nan 0.000 0.534 242 V N -1.586 118.325 119.914 -0.005 0.000 3.130 242 V HA 0.735 4.855 4.120 0.000 0.000 0.308 242 V C -1.764 174.290 176.094 -0.067 0.000 1.413 242 V CA -0.945 61.361 62.300 0.010 0.000 1.053 242 V CB 1.297 33.142 31.823 0.037 0.000 1.075 242 V HN 0.710 nan 8.190 nan 0.000 0.465 243 I N 0.228 120.779 120.570 -0.032 0.000 3.195 243 I HA 0.607 4.777 4.170 0.000 0.000 0.313 243 I C -1.441 174.638 176.117 -0.064 0.000 1.237 243 I CA -0.742 60.526 61.300 -0.054 0.000 0.963 243 I CB 1.948 40.007 38.000 0.099 0.000 1.278 243 I HN 0.582 nan 8.210 nan 0.000 0.460 244 I N 1.732 122.241 120.570 -0.102 0.000 2.382 244 I HA 0.250 4.420 4.170 0.000 0.000 0.285 244 I C 0.769 176.846 176.117 -0.066 0.000 1.007 244 I CA -0.333 60.911 61.300 -0.094 0.000 1.142 244 I CB 1.358 39.266 38.000 -0.152 0.000 1.289 244 I HN 0.673 nan 8.210 nan 0.000 0.453 245 T N 3.436 117.970 114.554 -0.034 0.000 2.906 245 T HA 0.218 4.568 4.350 0.000 0.000 0.320 245 T C 0.228 174.903 174.700 -0.041 0.000 1.088 245 T CA -0.475 61.609 62.100 -0.026 0.000 1.120 245 T CB 0.143 69.005 68.868 -0.009 0.000 1.000 245 T HN 0.599 nan 8.240 nan 0.000 0.550 246 K N 1.910 122.286 120.400 -0.040 0.000 6.011 246 K HA -0.163 4.158 4.320 0.000 0.000 0.669 246 K C 0.305 176.869 176.600 -0.061 0.000 2.113 246 K CA 0.190 56.451 56.287 -0.044 0.000 1.547 246 K CB -0.149 32.331 32.500 -0.032 0.000 1.839 246 K HN 0.538 nan 8.250 nan 0.000 0.287 247 M N 1.519 121.080 119.600 -0.065 0.000 2.962 247 M HA 0.007 4.487 4.480 0.000 0.000 0.242 247 M C 1.009 177.277 176.300 -0.054 0.000 1.396 247 M CA 1.125 56.377 55.300 -0.080 0.000 1.287 247 M CB -0.662 31.881 32.600 -0.094 0.000 1.168 247 M HN 0.460 nan 8.290 nan 0.000 0.557 248 D N 0.693 121.068 120.400 -0.041 0.000 2.392 248 D HA 0.036 4.676 4.640 0.000 0.000 0.228 248 D C 1.115 177.399 176.300 -0.025 0.000 1.003 248 D CA 0.598 54.583 54.000 -0.026 0.000 0.917 248 D CB -0.418 40.369 40.800 -0.021 0.000 0.890 248 D HN 0.434 nan 8.370 nan 0.000 0.532 249 G N -0.215 108.566 108.800 -0.031 0.000 3.882 249 G HA2 0.353 4.313 3.960 0.000 0.000 0.283 249 G HA3 0.353 4.313 3.960 0.000 0.000 0.283 249 G C 0.419 175.303 174.900 -0.027 0.000 1.283 249 G CA -0.108 44.977 45.100 -0.027 0.000 1.402 249 G HN 0.199 nan 8.290 nan 0.000 0.618 250 T N -2.348 112.191 114.554 -0.025 0.000 3.414 250 T HA 0.480 4.830 4.350 0.000 0.000 0.079 250 T C 1.055 175.743 174.700 -0.019 0.000 0.544 250 T CA 0.634 62.719 62.100 -0.025 0.000 0.560 250 T CB -0.010 68.838 68.868 -0.034 0.000 0.859 250 T HN 1.190 nan 8.240 nan 0.000 0.195 251 A N -0.089 122.720 122.820 -0.019 0.000 2.828 251 A HA 0.057 4.377 4.320 0.000 0.000 0.211 251 A C 1.075 178.655 177.584 -0.007 0.000 2.598 251 A CA 1.104 53.136 52.037 -0.009 0.000 1.695 251 A CB -1.572 17.424 19.000 -0.007 0.000 0.229 251 A HN 0.394 nan 8.150 nan 0.000 0.547 252 K N 0.384 120.774 120.400 -0.017 0.000 2.099 252 K HA 0.462 4.782 4.320 0.000 0.000 0.203 252 K C 1.922 178.512 176.600 -0.017 0.000 1.047 252 K CA 1.556 57.835 56.287 -0.014 0.000 0.963 252 K CB -0.615 31.871 32.500 -0.024 0.000 0.759 252 K HN 1.350 nan 8.250 nan 0.000 0.451 253 G N 0.791 109.566 108.800 -0.042 0.000 2.684 253 G HA2 -0.439 3.521 3.960 0.000 0.000 0.358 253 G HA3 -0.439 3.521 3.960 0.000 0.000 0.358 253 G C 1.324 176.183 174.900 -0.068 0.000 1.164 253 G CA 1.943 46.996 45.100 -0.078 0.000 0.935 253 G HN 0.547 nan 8.290 nan 0.000 0.574 254 G N 0.075 108.852 108.800 -0.038 0.000 3.869 254 G HA2 -0.077 3.883 3.960 0.000 0.000 0.260 254 G HA3 -0.077 3.883 3.960 0.000 0.000 0.260 254 G C 2.443 177.360 174.900 0.029 0.000 0.870 254 G CA 3.258 48.383 45.100 0.042 0.000 0.731 254 G HN 2.298 nan 8.290 nan 0.000 1.403 255 G N 0.824 109.663 108.800 0.065 0.000 2.803 255 G HA2 -0.094 3.866 3.960 0.000 0.000 0.227 255 G HA3 -0.094 3.866 3.960 0.000 0.000 0.227 255 G C 2.066 176.980 174.900 0.024 0.000 1.129 255 G CA 3.620 48.749 45.100 0.049 0.000 0.755 255 G HN 1.720 nan 8.290 nan 0.000 0.634 256 A N 1.149 123.957 122.820 -0.021 0.000 1.908 256 A HA -0.064 4.257 4.320 0.000 0.000 0.211 256 A C 2.504 180.049 177.584 -0.065 0.000 1.225 256 A CA 3.150 55.160 52.037 -0.044 0.000 0.689 256 A CB -1.032 17.917 19.000 -0.084 0.000 0.843 256 A HN 1.118 nan 8.150 nan 0.000 0.472 257 L N -0.690 120.431 121.223 -0.170 0.000 2.137 257 L HA -0.182 4.158 4.340 0.000 0.000 0.213 257 L C 2.183 178.979 176.870 -0.124 0.000 1.085 257 L CA 2.514 57.195 54.840 -0.266 0.000 0.760 257 L CB -1.697 40.044 42.059 -0.530 0.000 0.893 257 L HN 0.275 nan 8.230 nan 0.000 0.434 258 S N 0.973 116.678 115.700 0.008 0.000 2.380 258 S HA -0.199 4.271 4.470 0.000 0.000 0.217 258 S C 2.274 176.982 174.600 0.180 0.000 1.036 258 S CA 1.443 59.774 58.200 0.218 0.000 1.050 258 S CB -1.152 62.190 63.200 0.237 0.000 1.016 258 S HN 0.667 nan 8.310 nan 0.000 0.419 259 A N 2.062 124.987 122.820 0.174 0.000 1.893 259 A HA -0.221 4.099 4.320 0.000 0.000 0.222 259 A C 2.265 180.039 177.584 0.317 0.000 1.309 259 A CA 2.520 54.768 52.037 0.352 0.000 0.681 259 A CB -1.748 17.450 19.000 0.330 0.000 0.842 259 A HN 0.333 nan 8.150 nan 0.000 0.468 260 V N -0.520 119.459 119.914 0.108 0.000 2.273 260 V HA -0.430 3.691 4.120 0.000 0.000 0.248 260 V C 2.353 178.427 176.094 -0.034 0.000 1.023 260 V CA 2.743 65.022 62.300 -0.036 0.000 1.055 260 V CB -1.685 30.079 31.823 -0.098 0.000 0.692 260 V HN 0.501 nan 8.190 nan 0.000 0.491 261 V N 0.580 120.498 119.914 0.006 0.000 2.256 261 V HA -0.411 3.709 4.120 0.000 0.000 0.256 261 V C 2.019 178.153 176.094 0.066 0.000 1.060 261 V CA 2.550 64.883 62.300 0.055 0.000 1.081 261 V CB -1.641 30.276 31.823 0.157 0.000 0.709 261 V HN 0.859 nan 8.190 nan 0.000 0.471 262 A N 0.488 123.397 122.820 0.149 0.000 2.916 262 A HA 0.166 4.487 4.320 0.000 0.000 0.246 262 A C 1.243 178.929 177.584 0.170 0.000 1.971 262 A CA 1.574 53.735 52.037 0.207 0.000 1.681 262 A CB -1.174 18.010 19.000 0.306 0.000 0.745 262 A HN 1.100 nan 8.150 nan 0.000 0.627 263 T N -6.351 108.213 114.554 0.017 0.000 3.419 263 T HA 0.370 4.720 4.350 0.000 0.000 0.291 263 T C 1.283 176.020 174.700 0.062 0.000 0.865 263 T CA 0.801 62.857 62.100 -0.074 0.000 0.861 263 T CB -0.502 68.164 68.868 -0.338 0.000 1.229 263 T HN 1.975 nan 8.240 nan 0.000 0.727 264 G N 1.922 110.754 108.800 0.053 0.000 2.176 264 G HA2 0.093 4.053 3.960 0.000 0.000 0.253 264 G HA3 0.093 4.053 3.960 0.000 0.000 0.253 264 G C 0.594 175.487 174.900 -0.011 0.000 0.979 264 G CA 0.145 45.342 45.100 0.161 0.000 0.641 264 G HN 1.619 nan 8.290 nan 0.000 0.530 265 A N -0.314 122.308 122.820 -0.331 0.000 2.644 265 A HA 0.449 4.769 4.320 0.000 0.000 0.230 265 A C 0.815 178.218 177.584 -0.301 0.000 1.080 265 A CA 1.767 53.470 52.037 -0.557 0.000 0.773 265 A CB 0.110 18.908 19.000 -0.337 0.000 1.007 265 A HN 1.331 nan 8.150 nan 0.000 0.512 266 T N 1.944 116.327 114.554 -0.286 0.000 2.847 266 T HA 0.557 4.908 4.350 0.000 0.000 0.291 266 T C -0.364 174.268 174.700 -0.113 0.000 0.998 266 T CA -0.197 61.831 62.100 -0.120 0.000 0.967 266 T CB 0.598 69.430 68.868 -0.061 0.000 0.954 266 T HN 0.421 nan 8.240 nan 0.000 0.441 267 I N 1.857 122.368 120.570 -0.099 0.000 3.474 267 I HA 0.595 4.766 4.170 0.000 0.000 0.294 267 I C 1.195 177.245 176.117 -0.112 0.000 1.185 267 I CA -0.706 60.479 61.300 -0.193 0.000 1.003 267 I CB 1.165 38.857 38.000 -0.513 0.000 1.327 267 I HN 0.584 nan 8.210 nan 0.000 0.541 268 K N -0.149 120.091 120.400 -0.267 0.000 2.826 268 K HA 0.299 4.619 4.320 0.000 0.000 0.187 268 K C -0.752 175.445 176.600 -0.673 0.000 1.662 268 K CA 0.156 56.109 56.287 -0.556 0.000 1.307 268 K CB 0.728 32.569 32.500 -1.098 0.000 1.792 268 K HN 0.286 nan 8.250 nan 0.000 0.618 269 F N -0.933 119.045 119.950 0.047 0.000 3.012 269 F HA 0.430 4.957 4.527 0.000 0.000 0.346 269 F C 0.439 176.176 175.800 -0.106 0.000 1.239 269 F CA -0.973 57.024 58.000 -0.004 0.000 1.028 269 F CB 0.456 39.416 39.000 -0.067 0.000 1.497 269 F HN -0.214 nan 8.300 nan 0.000 0.521 270 I N -0.955 119.706 120.570 0.151 0.000 5.154 270 I HA 0.349 4.519 4.170 0.000 0.000 0.321 270 I C 0.224 176.320 176.117 -0.034 0.000 1.120 270 I CA 1.111 62.395 61.300 -0.028 0.000 1.524 270 I CB 0.113 38.032 38.000 -0.134 0.000 1.880 270 I HN 0.817 nan 8.210 nan 0.000 0.588 271 G N 2.481 111.266 108.800 -0.026 0.000 2.415 271 G HA2 -0.281 3.679 3.960 0.000 0.000 0.189 271 G HA3 -0.281 3.679 3.960 0.000 0.000 0.189 271 G C 1.014 175.881 174.900 -0.055 0.000 0.317 271 G CA 0.942 46.013 45.100 -0.049 0.000 0.991 271 G HN 0.827 nan 8.290 nan 0.000 0.415 272 T N 0.637 115.161 114.554 -0.050 0.000 2.718 272 T HA 0.097 4.447 4.350 0.000 0.000 0.266 272 T C 2.244 176.916 174.700 -0.046 0.000 1.033 272 T CA 2.264 64.336 62.100 -0.047 0.000 1.151 272 T CB -0.033 68.816 68.868 -0.032 0.000 0.853 272 T HN 2.565 nan 8.240 nan 0.000 0.466 273 G N 0.499 109.271 108.800 -0.047 0.000 2.251 273 G HA2 0.125 4.086 3.960 0.000 0.000 0.058 273 G HA3 0.125 4.086 3.960 0.000 0.000 0.058 273 G C -0.667 174.203 174.900 -0.049 0.000 0.922 273 G CA -0.162 44.912 45.100 -0.044 0.000 1.133 273 G HN 0.442 nan 8.290 nan 0.000 0.410 274 E N 0.680 120.853 120.200 -0.045 0.000 3.194 274 E HA 0.291 4.642 4.350 0.000 0.000 0.343 274 E C -0.210 176.347 176.600 -0.072 0.000 1.500 274 E CA 0.300 56.669 56.400 -0.051 0.000 1.748 274 E CB -0.003 29.672 29.700 -0.041 0.000 0.994 274 E HN 0.385 nan 8.360 nan 0.000 0.644 275 K N 0.157 120.510 120.400 -0.079 0.000 7.219 275 K HA -0.213 4.107 4.320 0.000 0.000 0.683 275 K C 0.270 176.762 176.600 -0.180 0.000 2.548 275 K CA 0.335 56.556 56.287 -0.111 0.000 1.868 275 K CB -0.410 32.036 32.500 -0.089 0.000 1.932 275 K HN 0.585 nan 8.250 nan 0.000 0.297 276 I N 3.108 123.524 120.570 -0.257 0.000 3.055 276 I HA -0.226 3.944 4.170 0.000 0.000 0.277 276 I C 1.165 176.792 176.117 -0.817 0.000 1.306 276 I CA 1.948 62.965 61.300 -0.471 0.000 1.426 276 I CB -0.109 37.590 38.000 -0.501 0.000 1.081 276 I HN 0.550 nan 8.210 nan 0.000 0.502 277 D N -1.587 118.545 120.400 -0.448 0.000 2.399 277 D HA -0.034 4.607 4.640 0.000 0.000 0.269 277 D C 1.426 177.689 176.300 -0.062 0.000 1.105 277 D CA -0.051 53.811 54.000 -0.229 0.000 0.844 277 D CB -0.546 40.233 40.800 -0.034 0.000 1.372 277 D HN 0.362 nan 8.370 nan 0.000 0.517 278 E N 0.828 120.975 120.200 -0.088 0.000 2.370 278 E HA -0.179 4.172 4.350 0.000 0.000 0.205 278 E C 0.931 177.495 176.600 -0.060 0.000 1.037 278 E CA 0.328 56.692 56.400 -0.059 0.000 0.845 278 E CB -0.196 29.468 29.700 -0.060 0.000 0.753 278 E HN 0.237 nan 8.360 nan 0.000 0.507 279 L N 1.424 122.598 121.223 -0.081 0.000 2.461 279 L HA 0.040 4.380 4.340 0.000 0.000 0.272 279 L C -0.165 176.614 176.870 -0.152 0.000 1.197 279 L CA 0.621 55.387 54.840 -0.124 0.000 0.836 279 L CB 0.515 42.458 42.059 -0.194 0.000 1.105 279 L HN -0.111 nan 8.230 nan 0.000 0.477 280 E N 1.832 121.956 120.200 -0.127 0.000 2.433 280 E HA 0.374 4.725 4.350 0.000 0.000 0.278 280 E C -0.300 176.339 176.600 0.064 0.000 0.976 280 E CA -0.722 55.624 56.400 -0.091 0.000 0.793 280 E CB 1.259 30.956 29.700 -0.005 0.000 1.311 280 E HN 0.702 nan 8.360 nan 0.000 0.460 281 T N 0.417 115.027 114.554 0.093 0.000 5.610 281 T HA 0.170 4.521 4.350 0.000 0.000 0.419 281 T C -0.398 174.508 174.700 0.343 0.000 0.955 281 T CA 0.419 62.721 62.100 0.335 0.000 0.885 281 T CB -0.042 68.900 68.868 0.123 0.000 1.306 281 T HN 0.447 nan 8.240 nan 0.000 0.393 282 F N 0.961 120.932 119.950 0.035 0.000 2.648 282 F HA 0.343 4.870 4.527 0.000 0.000 0.312 282 F C -1.819 173.980 175.800 -0.002 0.000 1.028 282 F CA -0.947 57.051 58.000 -0.004 0.000 1.035 282 F CB 0.500 39.461 39.000 -0.065 0.000 1.278 282 F HN 0.579 nan 8.300 nan 0.000 0.508 283 N N 5.292 123.142 118.700 -1.416 0.000 3.151 283 N HA 0.470 5.210 4.740 0.000 0.000 0.219 283 N C 0.458 175.582 175.510 -0.643 0.000 1.434 283 N CA 0.259 52.633 53.050 -1.128 0.000 0.767 283 N CB 1.356 39.579 38.487 -0.439 0.000 1.564 283 N HN 1.167 nan 8.380 nan 0.000 0.612 284 A N 3.424 125.887 122.820 -0.595 0.000 2.018 284 A HA -0.450 3.870 4.320 0.000 0.000 0.316 284 A C 1.797 179.502 177.584 0.201 0.000 4.379 284 A CA 2.663 54.830 52.037 0.217 0.000 1.023 284 A CB -1.289 17.864 19.000 0.255 0.000 0.534 284 A HN 0.820 nan 8.150 nan 0.000 0.453 285 K N -1.234 119.251 120.400 0.142 0.000 2.007 285 K HA -0.364 3.956 4.320 0.000 0.000 0.231 285 K C 2.129 178.735 176.600 0.011 0.000 1.044 285 K CA 2.063 58.423 56.287 0.121 0.000 0.996 285 K CB -0.554 32.022 32.500 0.126 0.000 0.738 285 K HN 0.597 nan 8.250 nan 0.000 0.447 286 R N 0.020 120.514 120.500 -0.009 0.000 2.301 286 R HA -0.300 4.040 4.340 0.000 0.000 0.250 286 R C 2.338 178.698 176.300 0.100 0.000 1.102 286 R CA 2.660 58.766 56.100 0.010 0.000 0.933 286 R CB -0.465 29.816 30.300 -0.031 0.000 0.955 286 R HN 0.398 nan 8.270 nan 0.000 0.439 287 F N 0.158 120.129 119.950 0.036 0.000 2.104 287 F HA -0.035 4.492 4.527 0.000 0.000 0.288 287 F C 2.099 177.946 175.800 0.079 0.000 1.107 287 F CA 1.152 59.203 58.000 0.086 0.000 1.208 287 F CB -0.953 38.152 39.000 0.175 0.000 1.033 287 F HN -0.147 nan 8.300 nan 0.000 0.478 288 V N 1.111 120.786 119.914 -0.398 0.000 2.223 288 V HA -0.455 3.665 4.120 0.000 0.000 0.253 288 V C 2.546 178.346 176.094 -0.489 0.000 1.061 288 V CA 2.717 64.721 62.300 -0.492 0.000 1.035 288 V CB -1.481 30.342 31.823 0.000 0.000 0.653 288 V HN 0.559 nan 8.190 nan 0.000 0.454 289 S N -0.121 115.331 115.700 -0.414 0.000 2.380 289 S HA -0.367 4.103 4.470 0.000 0.000 0.229 289 S C 2.039 176.453 174.600 -0.311 0.000 1.050 289 S CA 2.137 60.059 58.200 -0.462 0.000 1.100 289 S CB -0.701 62.273 63.200 -0.376 0.000 0.984 289 S HN 0.568 nan 8.310 nan 0.000 0.434 290 R N 1.772 122.141 120.500 -0.218 0.000 2.153 290 R HA -0.166 4.174 4.340 0.000 0.000 0.252 290 R C 1.515 177.722 176.300 -0.155 0.000 1.158 290 R CA 1.643 57.674 56.100 -0.114 0.000 0.975 290 R CB -0.618 29.718 30.300 0.060 0.000 0.871 290 R HN 0.582 nan 8.270 nan 0.000 0.450 291 I N -0.621 119.748 120.570 -0.335 0.000 3.838 291 I HA 0.123 4.293 4.170 0.000 0.000 0.320 291 I C 0.373 176.381 176.117 -0.182 0.000 1.429 291 I CA 0.366 61.529 61.300 -0.227 0.000 1.223 291 I CB -0.349 37.473 38.000 -0.296 0.000 1.147 291 I HN 0.101 nan 8.210 nan 0.000 0.410 292 L N -0.410 120.704 121.223 -0.183 0.000 4.117 292 L HA 0.375 4.715 4.340 0.000 0.000 0.403 292 L C 1.700 178.486 176.870 -0.141 0.000 1.051 292 L CA 0.360 55.097 54.840 -0.170 0.000 1.521 292 L CB -0.245 41.665 42.059 -0.249 0.000 1.894 292 L HN 0.289 nan 8.230 nan 0.000 0.632 293 G N 1.918 110.636 108.800 -0.137 0.000 2.987 293 G HA2 -0.476 3.484 3.960 0.000 0.000 0.363 293 G HA3 -0.476 3.484 3.960 0.000 0.000 0.363 293 G C 0.549 175.388 174.900 -0.100 0.000 1.224 293 G CA 1.152 46.193 45.100 -0.098 0.000 1.042 293 G HN 0.227 nan 8.290 nan 0.000 0.644 294 M N 3.564 123.120 119.600 -0.072 0.000 2.720 294 M HA 0.505 4.985 4.480 0.000 0.000 0.328 294 M C 0.655 176.906 176.300 -0.083 0.000 1.682 294 M CA -0.326 54.937 55.300 -0.061 0.000 1.381 294 M CB -0.498 32.082 32.600 -0.033 0.000 1.868 294 M HN 1.012 nan 8.290 nan 0.000 0.459 295 G N 5.660 114.400 108.800 -0.100 0.000 3.378 295 G HA2 0.324 4.284 3.960 0.000 0.000 0.332 295 G HA3 0.324 4.284 3.960 0.000 0.000 0.332 295 G C 0.270 175.129 174.900 -0.070 0.000 1.490 295 G CA -0.397 44.634 45.100 -0.115 0.000 1.068 295 G HN 0.778 nan 8.290 nan 0.000 0.492 296 D N 2.730 123.107 120.400 -0.039 0.000 2.128 296 D HA -0.120 4.520 4.640 0.000 0.000 0.213 296 D C 2.696 178.989 176.300 -0.011 0.000 0.983 296 D CA 0.961 54.948 54.000 -0.021 0.000 0.889 296 D CB -0.357 40.438 40.800 -0.009 0.000 1.018 296 D HN 0.576 nan 8.370 nan 0.000 0.448 297 I N 0.838 121.409 120.570 0.001 0.000 3.917 297 I HA -0.528 3.642 4.170 0.000 0.000 0.149 297 I C 2.053 178.179 176.117 0.015 0.000 0.698 297 I CA 3.062 64.371 61.300 0.016 0.000 0.967 297 I CB -1.483 36.534 38.000 0.028 0.000 0.796 297 I HN 0.111 nan 8.210 nan 0.000 0.265 298 E N 0.944 121.155 120.200 0.017 0.000 2.217 298 E HA -0.386 3.964 4.350 0.000 0.000 0.219 298 E C 2.059 178.666 176.600 0.012 0.000 1.070 298 E CA 2.464 58.880 56.400 0.027 0.000 0.889 298 E CB -0.523 29.196 29.700 0.032 0.000 0.768 298 E HN 0.808 nan 8.360 nan 0.000 0.465 299 S N 0.904 116.605 115.700 0.001 0.000 2.472 299 S HA -0.221 4.249 4.470 0.000 0.000 0.213 299 S C 2.145 176.740 174.600 -0.009 0.000 1.064 299 S CA 1.617 59.813 58.200 -0.007 0.000 1.144 299 S CB -0.474 62.720 63.200 -0.009 0.000 1.085 299 S HN 0.383 nan 8.310 nan 0.000 0.405 300 I N 1.969 122.534 120.570 -0.007 0.000 2.285 300 I HA -0.203 3.967 4.170 0.000 0.000 0.253 300 I C 2.201 178.314 176.117 -0.006 0.000 1.104 300 I CA 2.209 63.503 61.300 -0.009 0.000 1.372 300 I CB -0.930 37.069 38.000 -0.001 0.000 1.057 300 I HN 0.587 nan 8.210 nan 0.000 0.431 301 L N 0.670 121.897 121.223 0.007 0.000 1.932 301 L HA -0.259 4.082 4.340 0.000 0.000 0.217 301 L C 2.630 179.502 176.870 0.003 0.000 1.077 301 L CA 2.205 57.056 54.840 0.017 0.000 0.765 301 L CB -0.680 41.396 42.059 0.029 0.000 0.888 301 L HN 0.310 nan 8.230 nan 0.000 0.433 302 E N -0.178 120.020 120.200 -0.002 0.000 2.301 302 E HA -0.260 4.090 4.350 0.000 0.000 0.202 302 E C 1.915 178.494 176.600 -0.035 0.000 1.017 302 E CA 1.402 57.794 56.400 -0.013 0.000 0.831 302 E CB 0.092 29.784 29.700 -0.013 0.000 0.742 302 E HN 0.414 nan 8.360 nan 0.000 0.491 303 K N -0.309 120.065 120.400 -0.043 0.000 2.147 303 K HA -0.114 4.206 4.320 0.000 0.000 0.205 303 K C 2.085 178.643 176.600 -0.070 0.000 1.049 303 K CA 0.961 57.204 56.287 -0.073 0.000 0.936 303 K CB -0.883 31.576 32.500 -0.069 0.000 0.722 303 K HN 0.125 nan 8.250 nan 0.000 0.446 304 V N 2.326 122.219 119.914 -0.035 0.000 2.231 304 V HA -0.329 3.791 4.120 0.000 0.000 0.250 304 V C 2.682 178.766 176.094 -0.016 0.000 1.058 304 V CA 2.359 64.649 62.300 -0.018 0.000 1.022 304 V CB -0.567 31.259 31.823 0.005 0.000 0.640 304 V HN 0.421 nan 8.190 nan 0.000 0.445 305 K N -0.063 120.330 120.400 -0.012 0.000 2.089 305 K HA -0.230 4.090 4.320 0.000 0.000 0.210 305 K C 2.086 178.667 176.600 -0.032 0.000 1.048 305 K CA 1.965 58.254 56.287 0.004 0.000 0.926 305 K CB -0.778 31.722 32.500 0.001 0.000 0.714 305 K HN 0.525 nan 8.250 nan 0.000 0.448 306 G N 1.834 110.551 108.800 -0.137 0.000 2.639 306 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 306 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 306 G C 1.309 176.030 174.900 -0.298 0.000 1.267 306 G CA 1.072 45.957 45.100 -0.359 0.000 0.801 306 G HN 0.299 nan 8.290 nan 0.000 0.592 307 L N 0.841 121.986 121.223 -0.131 0.000 1.913 307 L HA 0.098 4.439 4.340 0.000 0.000 0.217 307 L C 0.945 177.869 176.870 0.090 0.000 1.086 307 L CA 1.134 55.971 54.840 -0.006 0.000 0.772 307 L CB -1.168 40.883 42.059 -0.014 0.000 0.887 307 L HN 0.155 nan 8.230 nan 0.000 0.432 308 E N 2.285 122.517 120.200 0.053 0.000 2.734 308 E HA -0.081 4.269 4.350 0.000 0.000 0.235 308 E C 0.226 176.891 176.600 0.108 0.000 1.107 308 E CA 0.607 57.047 56.400 0.066 0.000 0.951 308 E CB -0.364 29.359 29.700 0.040 0.000 0.955 308 E HN 0.354 nan 8.360 nan 0.000 0.515 309 E N 1.681 121.964 120.200 0.137 0.000 4.499 309 E HA -0.167 4.183 4.350 0.000 0.000 0.383 309 E C -0.125 176.605 176.600 0.216 0.000 0.592 309 E CA 0.226 56.716 56.400 0.151 0.000 1.566 309 E CB -1.343 28.455 29.700 0.164 0.000 1.902 309 E HN 0.539 nan 8.360 nan 0.000 0.316 310 Y N 0.108 120.404 120.300 -0.005 0.000 2.589 310 Y HA 0.095 4.645 4.550 0.000 0.000 0.271 310 Y C 1.697 177.595 175.900 -0.003 0.000 1.107 310 Y CA 0.999 59.095 58.100 -0.007 0.000 1.273 310 Y CB 0.443 38.894 38.460 -0.015 0.000 1.266 310 Y HN -0.053 nan 8.280 nan 0.000 0.504 311 D N 0.339 120.793 120.400 0.089 0.000 2.190 311 D HA -0.209 4.431 4.640 0.000 0.000 0.200 311 D C 1.869 178.159 176.300 -0.016 0.000 0.992 311 D CA 1.276 55.300 54.000 0.039 0.000 0.854 311 D CB -0.200 40.625 40.800 0.041 0.000 0.936 311 D HN 0.163 nan 8.370 nan 0.000 0.462 312 K N 0.184 120.560 120.400 -0.039 0.000 2.097 312 K HA -0.238 4.082 4.320 0.000 0.000 0.214 312 K C 1.784 178.320 176.600 -0.107 0.000 1.052 312 K CA 1.420 57.661 56.287 -0.076 0.000 0.932 312 K CB -0.067 32.366 32.500 -0.112 0.000 0.716 312 K HN 0.072 nan 8.250 nan 0.000 0.455 313 I N 1.325 121.789 120.570 -0.175 0.000 2.036 313 I HA -0.316 3.854 4.170 0.000 0.000 0.231 313 I C 1.990 178.066 176.117 -0.068 0.000 1.044 313 I CA 1.456 62.666 61.300 -0.150 0.000 1.315 313 I CB -1.681 36.211 38.000 -0.180 0.000 1.051 313 I HN 0.467 nan 8.210 nan 0.000 0.391 314 Q N 1.185 120.962 119.800 -0.039 0.000 2.462 314 Q HA -0.341 3.999 4.340 0.000 0.000 0.589 314 Q C 1.403 177.398 176.000 -0.007 0.000 0.600 314 Q CA 2.545 58.345 55.803 -0.006 0.000 0.979 314 Q CB -0.815 27.930 28.738 0.011 0.000 1.704 314 Q HN 0.443 nan 8.270 nan 0.000 1.007 315 K N 0.605 121.004 120.400 -0.000 0.000 1.858 315 K HA -0.291 4.029 4.320 0.000 0.000 0.111 315 K C 0.423 177.023 176.600 0.000 0.000 1.078 315 K CA 2.331 58.618 56.287 0.000 0.000 0.417 315 K CB -1.472 31.025 32.500 -0.006 0.000 0.587 315 K HN 0.683 nan 8.250 nan 0.000 0.950 316 K N 2.034 122.431 120.400 -0.005 0.000 2.123 316 K HA 0.550 4.870 4.320 0.000 0.000 0.248 316 K C 1.062 177.654 176.600 -0.013 0.000 0.969 316 K CA -0.663 55.622 56.287 -0.004 0.000 0.882 316 K CB 1.947 34.444 32.500 -0.003 0.000 1.080 316 K HN 0.623 nan 8.250 nan 0.000 0.441 317 M N -0.725 118.867 119.600 -0.012 0.000 2.318 317 M HA 0.192 4.672 4.480 0.000 0.000 0.214 317 M C -0.269 176.020 176.300 -0.019 0.000 0.737 317 M CA -0.609 54.678 55.300 -0.021 0.000 1.877 317 M CB -0.739 31.851 32.600 -0.016 0.000 1.115 317 M HN 0.694 nan 8.290 nan 0.000 0.908 318 E N 1.988 122.179 120.200 -0.016 0.000 3.188 318 E HA -0.149 4.201 4.350 0.000 0.000 0.303 318 E C -1.233 175.361 176.600 -0.010 0.000 0.930 318 E CA 0.570 56.963 56.400 -0.012 0.000 1.002 318 E CB -0.246 29.451 29.700 -0.005 0.000 1.040 318 E HN 0.385 nan 8.360 nan 0.000 0.486 319 D N 1.317 121.711 120.400 -0.009 0.000 2.342 319 D HA 0.360 5.000 4.640 0.000 0.000 0.243 319 D C 0.581 176.880 176.300 -0.003 0.000 1.019 319 D CA -0.137 53.859 54.000 -0.007 0.000 0.864 319 D CB 1.874 42.669 40.800 -0.009 0.000 1.315 319 D HN 0.463 nan 8.370 nan 0.000 0.468 320 V N 0.553 120.466 119.914 -0.002 0.000 0.690 320 V HA -0.379 3.741 4.120 0.000 0.000 0.092 320 V C 0.502 176.597 176.094 0.002 0.000 0.779 320 V CA 1.328 63.628 62.300 0.000 0.000 3.099 320 V CB -1.470 30.354 31.823 0.001 0.000 0.188 320 V HN 0.707 nan 8.190 nan 0.000 0.084 321 M N -1.782 117.819 119.600 0.003 0.000 2.891 321 M HA 0.611 5.091 4.480 0.000 0.000 0.319 321 M C 0.614 176.917 176.300 0.004 0.000 1.395 321 M CA 0.300 55.603 55.300 0.004 0.000 1.037 321 M CB 0.261 32.864 32.600 0.004 0.000 2.073 321 M HN 0.802 nan 8.290 nan 0.000 0.596 322 E N 0.342 120.545 120.200 0.005 0.000 3.621 322 E HA -0.258 4.093 4.350 0.000 0.000 0.387 322 E C 0.327 176.931 176.600 0.007 0.000 1.599 322 E CA 1.581 57.985 56.400 0.006 0.000 1.861 322 E CB -0.863 28.840 29.700 0.006 0.000 1.692 322 E HN 0.921 nan 8.360 nan 0.000 0.421 323 G N 0.731 109.535 108.800 0.008 0.000 3.590 323 G HA2 -0.162 3.799 3.960 0.000 0.000 0.232 323 G HA3 -0.162 3.799 3.960 0.000 0.000 0.232 323 G C -0.366 174.540 174.900 0.010 0.000 1.239 323 G CA 0.557 45.662 45.100 0.009 0.000 0.861 323 G HN 0.270 nan 8.290 nan 0.000 0.580 324 K N 0.448 120.856 120.400 0.013 0.000 2.319 324 K HA 0.500 4.820 4.320 0.000 0.000 0.265 324 K C 1.114 177.723 176.600 0.016 0.000 1.000 324 K CA 0.749 57.045 56.287 0.016 0.000 0.943 324 K CB 1.070 33.582 32.500 0.019 0.000 0.950 324 K HN 0.630 nan 8.250 nan 0.000 0.485 325 G N 1.301 110.111 108.800 0.017 0.000 3.434 325 G HA2 0.219 4.179 3.960 0.000 0.000 0.197 325 G HA3 0.219 4.179 3.960 0.000 0.000 0.197 325 G C -0.184 174.729 174.900 0.022 0.000 1.559 325 G CA 0.006 45.115 45.100 0.015 0.000 0.852 325 G HN 0.423 nan 8.290 nan 0.000 0.682 326 K N -1.363 119.048 120.400 0.018 0.000 4.224 326 K HA 0.654 4.975 4.320 0.000 0.000 0.207 326 K C -0.658 175.959 176.600 0.027 0.000 1.175 326 K CA 0.049 56.350 56.287 0.024 0.000 1.769 326 K CB -0.385 32.123 32.500 0.013 0.000 2.478 326 K HN 0.321 nan 8.250 nan 0.000 0.507 327 L N -1.950 119.283 121.223 0.018 0.000 2.671 327 L HA 0.577 4.917 4.340 0.000 0.000 0.259 327 L C -0.117 176.761 176.870 0.013 0.000 1.021 327 L CA -0.586 54.264 54.840 0.017 0.000 0.871 327 L CB 1.764 43.832 42.059 0.015 0.000 1.472 327 L HN 0.374 nan 8.230 nan 0.000 0.410 328 T N -1.154 113.410 114.554 0.016 0.000 3.646 328 T HA 0.193 4.543 4.350 0.000 0.000 0.213 328 T C 0.643 175.359 174.700 0.026 0.000 0.860 328 T CA 0.002 62.114 62.100 0.019 0.000 1.045 328 T CB -0.244 68.630 68.868 0.011 0.000 1.057 328 T HN 0.338 nan 8.240 nan 0.000 0.340 329 L N 2.710 123.944 121.223 0.017 0.000 2.737 329 L HA 0.288 4.629 4.340 0.000 0.000 0.246 329 L C 1.995 178.864 176.870 -0.001 0.000 1.153 329 L CA 0.835 55.679 54.840 0.007 0.000 0.920 329 L CB -0.392 41.669 42.059 0.004 0.000 1.090 329 L HN 0.213 nan 8.230 nan 0.000 0.430 330 R N -1.154 119.358 120.500 0.020 0.000 2.102 330 R HA 0.008 4.348 4.340 0.000 0.000 0.208 330 R C 1.403 177.763 176.300 0.100 0.000 1.131 330 R CA 0.462 56.586 56.100 0.040 0.000 1.054 330 R CB -0.136 30.155 30.300 -0.014 0.000 0.954 330 R HN 0.101 nan 8.270 nan 0.000 0.465 331 D N 1.305 121.750 120.400 0.075 0.000 2.239 331 D HA -0.163 4.477 4.640 0.000 0.000 0.202 331 D C 1.883 178.229 176.300 0.077 0.000 0.993 331 D CA 1.149 55.211 54.000 0.104 0.000 0.874 331 D CB -0.232 40.645 40.800 0.128 0.000 0.922 331 D HN 0.092 nan 8.370 nan 0.000 0.464 332 V N 0.709 120.661 119.914 0.064 0.000 2.235 332 V HA -0.340 3.780 4.120 0.000 0.000 0.244 332 V C 2.210 178.343 176.094 0.065 0.000 1.036 332 V CA 2.228 64.555 62.300 0.046 0.000 1.001 332 V CB -0.939 30.878 31.823 -0.011 0.000 0.643 332 V HN 0.274 nan 8.190 nan 0.000 0.463 333 Y N 1.423 121.693 120.300 -0.051 0.000 2.298 333 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 333 Y C 2.169 178.055 175.900 -0.024 0.000 1.164 333 Y CA 1.601 59.680 58.100 -0.035 0.000 1.229 333 Y CB -0.698 37.727 38.460 -0.059 0.000 0.977 333 Y HN 0.196 nan 8.280 nan 0.000 0.538 334 A N 0.783 123.471 122.820 -0.221 0.000 1.873 334 A HA -0.356 3.964 4.320 0.000 0.000 0.218 334 A C 2.270 179.663 177.584 -0.318 0.000 1.193 334 A CA 2.146 53.973 52.037 -0.350 0.000 0.629 334 A CB -1.252 17.690 19.000 -0.096 0.000 0.826 334 A HN 0.708 nan 8.150 nan 0.000 0.447 335 Q N -0.575 119.138 119.800 -0.145 0.000 2.028 335 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 335 Q C 1.786 177.692 176.000 -0.155 0.000 1.017 335 Q CA 2.396 58.139 55.803 -0.099 0.000 0.875 335 Q CB -0.423 28.308 28.738 -0.012 0.000 0.962 335 Q HN 0.585 nan 8.270 nan 0.000 0.413 336 I N 0.152 120.626 120.570 -0.160 0.000 4.126 336 I HA -0.445 3.726 4.170 0.000 0.000 0.123 336 I C 2.264 178.275 176.117 -0.177 0.000 0.728 336 I CA 1.714 62.924 61.300 -0.149 0.000 0.916 336 I CB -1.904 35.975 38.000 -0.200 0.000 0.726 336 I HN 0.404 nan 8.210 nan 0.000 0.286 337 I N 0.527 120.931 120.570 -0.277 0.000 4.617 337 I HA -0.447 3.724 4.170 0.000 0.000 0.084 337 I C 2.554 178.587 176.117 -0.140 0.000 0.660 337 I CA 2.869 64.042 61.300 -0.211 0.000 0.600 337 I CB -1.822 36.010 38.000 -0.280 0.000 0.520 337 I HN 0.604 nan 8.210 nan 0.000 0.203 338 A N 0.229 122.952 122.820 -0.161 0.000 2.028 338 A HA -0.377 3.943 4.320 0.000 0.000 0.296 338 A C 2.089 179.623 177.584 -0.082 0.000 3.464 338 A CA 3.808 55.770 52.037 -0.126 0.000 1.008 338 A CB -1.746 17.169 19.000 -0.142 0.000 0.658 338 A HN 0.632 nan 8.150 nan 0.000 0.482 339 L N -2.013 119.168 121.223 -0.071 0.000 1.980 339 L HA -0.350 3.990 4.340 0.000 0.000 0.232 339 L C 2.623 179.472 176.870 -0.034 0.000 1.092 339 L CA 2.684 57.497 54.840 -0.045 0.000 0.808 339 L CB -1.083 40.954 42.059 -0.037 0.000 0.908 339 L HN 0.562 nan 8.230 nan 0.000 0.442 340 R N 0.433 120.914 120.500 -0.032 0.000 2.113 340 R HA -0.173 4.167 4.340 0.000 0.000 0.244 340 R C 2.290 178.580 176.300 -0.018 0.000 1.142 340 R CA 1.750 57.839 56.100 -0.018 0.000 0.953 340 R CB -0.301 29.993 30.300 -0.011 0.000 0.860 340 R HN 0.315 nan 8.270 nan 0.000 0.438 341 K N -0.320 120.062 120.400 -0.029 0.000 2.062 341 K HA -0.073 4.247 4.320 0.000 0.000 0.205 341 K C 1.222 177.808 176.600 -0.023 0.000 1.051 341 K CA 0.980 57.252 56.287 -0.025 0.000 0.941 341 K CB -0.145 32.333 32.500 -0.037 0.000 0.719 341 K HN 0.290 nan 8.250 nan 0.000 0.440 342 M N 1.114 120.695 119.600 -0.031 0.000 3.731 342 M HA 0.029 4.509 4.480 0.000 0.000 0.176 342 M C -0.307 175.983 176.300 -0.016 0.000 1.554 342 M CA 0.333 55.618 55.300 -0.026 0.000 1.718 342 M CB -0.839 31.740 32.600 -0.036 0.000 1.246 342 M HN 0.318 nan 8.290 nan 0.000 0.486 343 G N 1.657 110.452 108.800 -0.008 0.000 2.712 343 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 343 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 343 G C -3.074 171.825 174.900 -0.002 0.000 1.321 343 G CA -1.347 43.752 45.100 -0.001 0.000 0.813 343 G HN 0.381 nan 8.290 nan 0.000 0.599 344 P HA 0.279 nan 4.420 nan 0.000 0.276 344 P C 0.945 178.247 177.300 0.004 0.000 1.264 344 P CA -0.451 62.652 63.100 0.005 0.000 0.815 344 P CB 0.343 32.047 31.700 0.007 0.000 1.121 345 L N -0.340 120.886 121.223 0.005 0.000 2.859 345 L HA 0.194 4.534 4.340 0.000 0.000 0.181 345 L C 1.466 178.340 176.870 0.008 0.000 1.196 345 L CA 0.823 55.666 54.840 0.004 0.000 1.062 345 L CB -1.056 41.005 42.059 0.003 0.000 1.961 345 L HN 0.521 nan 8.230 nan 0.000 0.507 346 S N -0.519 115.183 115.700 0.004 0.000 4.155 346 S HA -0.469 4.001 4.470 0.000 0.000 0.538 346 S C 1.574 176.184 174.600 0.018 0.000 1.284 346 S CA 2.192 60.395 58.200 0.004 0.000 3.676 346 S CB -1.447 61.752 63.200 -0.001 0.000 1.966 346 S HN 0.646 nan 8.310 nan 0.000 0.455 347 K N 0.693 121.106 120.400 0.023 0.000 2.265 347 K HA -0.336 3.984 4.320 0.000 0.000 0.210 347 K C 2.006 178.674 176.600 0.112 0.000 1.036 347 K CA 2.521 58.839 56.287 0.051 0.000 0.934 347 K CB -0.884 31.652 32.500 0.060 0.000 0.765 347 K HN 0.662 nan 8.250 nan 0.000 0.485 348 V N -1.150 118.814 119.914 0.082 0.000 2.273 348 V HA -0.163 3.958 4.120 0.000 0.000 0.242 348 V C 2.121 178.260 176.094 0.076 0.000 1.035 348 V CA 1.462 63.812 62.300 0.084 0.000 1.013 348 V CB -1.009 30.829 31.823 0.025 0.000 0.652 348 V HN 0.363 nan 8.190 nan 0.000 0.452 349 L N 0.660 121.904 121.223 0.035 0.000 1.997 349 L HA -0.331 4.009 4.340 0.000 0.000 0.227 349 L C 3.087 179.972 176.870 0.024 0.000 1.087 349 L CA 2.920 57.770 54.840 0.016 0.000 0.797 349 L CB -0.637 41.421 42.059 -0.001 0.000 0.902 349 L HN 0.496 nan 8.230 nan 0.000 0.441 350 Q N -0.674 119.136 119.800 0.016 0.000 1.967 350 Q HA -0.323 4.017 4.340 0.000 0.000 0.210 350 Q C 2.190 178.201 176.000 0.018 0.000 1.005 350 Q CA 2.142 57.940 55.803 -0.008 0.000 0.862 350 Q CB -1.566 27.147 28.738 -0.042 0.000 0.939 350 Q HN 0.667 nan 8.270 nan 0.000 0.417 351 H N 0.268 119.321 119.070 -0.028 0.000 2.520 351 H HA 0.077 4.633 4.556 0.000 0.000 0.295 351 H C 0.269 175.582 175.328 -0.026 0.000 1.096 351 H CA 0.878 56.908 56.048 -0.029 0.000 1.249 351 H CB 0.018 29.762 29.762 -0.030 0.000 1.365 351 H HN 0.202 nan 8.280 nan 0.000 0.556 352 I N -0.934 119.702 120.570 0.109 0.000 2.771 352 I HA 0.187 4.357 4.170 0.000 0.000 0.291 352 I C -2.426 173.707 176.117 0.027 0.000 1.527 352 I CA -1.864 59.471 61.300 0.058 0.000 1.024 352 I CB 2.059 40.083 38.000 0.040 0.000 1.388 352 I HN -0.210 nan 8.210 nan 0.000 0.447 353 P HA -0.146 nan 4.420 nan 0.000 0.280 353 P C 0.097 177.399 177.300 0.005 0.000 1.304 353 P CA 0.985 64.089 63.100 0.008 0.000 0.892 353 P CB 0.310 32.016 31.700 0.010 0.000 0.795 354 G N -0.115 108.686 108.800 0.001 0.000 2.792 354 G HA2 0.076 4.036 3.960 0.000 0.000 0.147 354 G HA3 0.076 4.036 3.960 0.000 0.000 0.147 354 G C 0.727 175.635 174.900 0.014 0.000 1.838 354 G CA 0.368 45.468 45.100 0.000 0.000 0.980 354 G HN 0.501 nan 8.290 nan 0.000 0.436 355 L N -0.374 120.865 121.223 0.027 0.000 2.902 355 L HA 0.301 4.642 4.340 0.000 0.000 0.254 355 L C 2.452 179.353 176.870 0.051 0.000 1.115 355 L CA 0.435 55.303 54.840 0.046 0.000 0.947 355 L CB -0.184 41.919 42.059 0.073 0.000 1.369 355 L HN 0.530 nan 8.230 nan 0.000 0.538 356 G N 1.737 110.564 108.800 0.045 0.000 2.632 356 G HA2 0.134 4.095 3.960 0.000 0.000 0.183 356 G HA3 0.134 4.095 3.960 0.000 0.000 0.183 356 G C 0.831 175.751 174.900 0.033 0.000 1.592 356 G CA 1.743 46.868 45.100 0.042 0.000 0.880 356 G HN 0.220 nan 8.290 nan 0.000 0.399 357 I N -3.660 116.924 120.570 0.023 0.000 3.176 357 I HA 0.239 4.409 4.170 0.000 0.000 0.264 357 I C -0.157 175.967 176.117 0.013 0.000 1.010 357 I CA 0.299 61.610 61.300 0.020 0.000 1.576 357 I CB 0.042 38.055 38.000 0.022 0.000 2.061 357 I HN 0.467 nan 8.210 nan 0.000 0.334 358 M N 1.428 121.034 119.600 0.010 0.000 5.377 358 M HA 0.507 4.987 4.480 0.000 0.000 0.625 358 M C -2.287 174.016 176.300 0.004 0.000 2.233 358 M CA 0.131 55.435 55.300 0.006 0.000 0.330 358 M CB -0.728 31.876 32.600 0.006 0.000 3.150 358 M HN 0.306 nan 8.290 nan 0.000 0.680 359 L N 0.788 122.013 121.223 0.004 0.000 2.171 359 L HA 0.783 5.123 4.340 0.000 0.000 0.253 359 L C -1.745 175.125 176.870 -0.001 0.000 1.054 359 L CA -1.866 52.975 54.840 0.003 0.000 0.927 359 L CB 1.751 43.813 42.059 0.005 0.000 1.513 359 L HN 0.153 nan 8.230 nan 0.000 0.471 360 P HA 0.026 nan 4.420 nan 0.000 0.252 360 P C -0.545 176.752 177.300 -0.006 0.000 1.635 360 P CA 0.281 63.378 63.100 -0.004 0.000 1.206 360 P CB -0.635 31.064 31.700 -0.002 0.000 1.911 361 T N 1.039 115.587 114.554 -0.010 0.000 2.841 361 T HA 0.828 5.178 4.350 0.000 0.000 0.276 361 T C -2.343 172.342 174.700 -0.025 0.000 1.003 361 T CA -1.417 60.673 62.100 -0.015 0.000 0.995 361 T CB 0.977 69.838 68.868 -0.012 0.000 1.260 361 T HN 0.135 nan 8.240 nan 0.000 0.581 362 P HA 0.712 nan 4.420 nan 0.000 0.292 362 P C -1.550 175.717 177.300 -0.056 0.000 1.313 362 P CA -0.848 62.222 63.100 -0.050 0.000 0.965 362 P CB 1.488 33.148 31.700 -0.068 0.000 1.303 363 S N -0.143 115.523 115.700 -0.056 0.000 3.542 363 S HA -0.046 4.424 4.470 0.000 0.000 0.793 363 S C 0.199 174.774 174.600 -0.042 0.000 0.495 363 S CA -0.053 58.114 58.200 -0.056 0.000 1.474 363 S CB -1.146 62.011 63.200 -0.071 0.000 0.927 363 S HN 0.764 nan 8.310 nan 0.000 1.064 364 E N 1.538 121.716 120.200 -0.037 0.000 4.205 364 E HA -0.259 4.092 4.350 0.000 0.000 0.218 364 E C 1.175 177.760 176.600 -0.026 0.000 1.537 364 E CA 1.456 57.838 56.400 -0.030 0.000 2.546 364 E CB -0.454 29.228 29.700 -0.030 0.000 2.138 364 E HN 0.901 nan 8.360 nan 0.000 0.423 365 D N 0.720 121.105 120.400 -0.024 0.000 2.309 365 D HA -0.172 4.468 4.640 0.000 0.000 0.212 365 D C 0.255 176.542 176.300 -0.021 0.000 0.968 365 D CA 1.462 55.449 54.000 -0.022 0.000 0.882 365 D CB 0.137 40.924 40.800 -0.022 0.000 0.918 365 D HN 0.285 nan 8.370 nan 0.000 0.503 366 Q N -0.423 119.363 119.800 -0.024 0.000 2.281 366 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 366 Q C -1.477 174.508 176.000 -0.025 0.000 0.989 366 Q CA -0.784 55.006 55.803 -0.022 0.000 0.852 366 Q CB 2.463 31.187 28.738 -0.023 0.000 1.337 366 Q HN 0.132 nan 8.270 nan 0.000 0.418 367 L N 3.049 124.259 121.223 -0.022 0.000 2.638 367 L HA 0.247 4.587 4.340 0.000 0.000 0.273 367 L C -0.613 176.241 176.870 -0.027 0.000 1.147 367 L CA 1.644 56.469 54.840 -0.024 0.000 0.941 367 L CB -0.541 41.509 42.059 -0.015 0.000 1.251 367 L HN 0.722 nan 8.230 nan 0.000 0.479 368 K N 3.496 123.873 120.400 -0.039 0.000 5.135 368 K HA 0.394 4.714 4.320 0.000 0.000 0.711 368 K C -0.832 175.731 176.600 -0.062 0.000 0.847 368 K CA -0.423 55.837 56.287 -0.047 0.000 0.989 368 K CB 0.047 32.523 32.500 -0.040 0.000 1.935 368 K HN 0.352 nan 8.250 nan 0.000 0.948 369 I N 0.393 120.924 120.570 -0.065 0.000 5.751 369 I HA -0.161 4.009 4.170 0.000 0.000 0.126 369 I C 0.164 176.220 176.117 -0.103 0.000 1.816 369 I CA 0.645 61.902 61.300 -0.071 0.000 2.037 369 I CB -1.290 36.673 38.000 -0.061 0.000 3.386 369 I HN 0.837 nan 8.210 nan 0.000 0.169 370 G N 0.927 109.655 108.800 -0.121 0.000 3.146 370 G HA2 0.169 4.129 3.960 0.000 0.000 0.238 370 G HA3 0.169 4.129 3.960 0.000 0.000 0.238 370 G C 1.149 175.959 174.900 -0.151 0.000 1.022 370 G CA 0.549 45.530 45.100 -0.198 0.000 0.880 370 G HN 0.653 nan 8.290 nan 0.000 0.533 371 E N 1.319 121.463 120.200 -0.094 0.000 2.661 371 E HA -0.430 3.920 4.350 0.000 0.000 0.250 371 E C 1.412 177.978 176.600 -0.057 0.000 1.059 371 E CA 2.283 58.645 56.400 -0.063 0.000 1.381 371 E CB -0.681 28.989 29.700 -0.051 0.000 1.255 371 E HN 0.617 nan 8.360 nan 0.000 0.469 372 E N 0.619 120.780 120.200 -0.065 0.000 2.279 372 E HA 0.049 4.399 4.350 0.000 0.000 0.199 372 E C 1.992 178.556 176.600 -0.060 0.000 0.893 372 E CA 0.289 56.662 56.400 -0.044 0.000 0.978 372 E CB -0.046 29.637 29.700 -0.028 0.000 0.964 372 E HN 0.262 nan 8.360 nan 0.000 0.486 373 K N 1.997 122.329 120.400 -0.112 0.000 2.304 373 K HA -0.188 4.132 4.320 0.000 0.000 0.204 373 K C 2.227 178.685 176.600 -0.237 0.000 1.044 373 K CA 1.182 57.353 56.287 -0.193 0.000 0.932 373 K CB -0.360 31.927 32.500 -0.356 0.000 0.735 373 K HN 0.203 nan 8.250 nan 0.000 0.468 374 I N 1.779 122.237 120.570 -0.187 0.000 2.052 374 I HA -0.287 3.883 4.170 0.000 0.000 0.235 374 I C 1.357 177.500 176.117 0.044 0.000 1.046 374 I CA 1.724 62.958 61.300 -0.111 0.000 1.308 374 I CB -0.353 37.607 38.000 -0.068 0.000 1.031 374 I HN 0.192 nan 8.210 nan 0.000 0.395 375 R N 0.758 121.285 120.500 0.045 0.000 2.808 375 R HA -0.038 4.302 4.340 0.000 0.000 0.215 375 R C 1.239 177.616 176.300 0.128 0.000 1.569 375 R CA 0.093 56.245 56.100 0.086 0.000 1.396 375 R CB 0.037 30.370 30.300 0.055 0.000 1.048 375 R HN 0.527 nan 8.270 nan 0.000 0.501 376 R N -1.740 118.876 120.500 0.194 0.000 2.493 376 R HA 0.018 4.358 4.340 0.000 0.000 0.177 376 R C 1.722 178.306 176.300 0.475 0.000 0.861 376 R CA 0.164 56.432 56.100 0.281 0.000 1.083 376 R CB -0.600 29.863 30.300 0.272 0.000 1.328 376 R HN 0.326 nan 8.270 nan 0.000 0.615 377 W N 2.210 123.564 121.300 0.090 0.000 2.305 377 W HA -0.230 4.430 4.660 0.000 0.000 0.308 377 W C 2.106 178.667 176.519 0.071 0.000 1.226 377 W CA 0.728 58.131 57.345 0.097 0.000 1.253 377 W CB -0.153 29.368 29.460 0.102 0.000 1.146 377 W HN 0.082 nan 8.180 nan 0.000 0.507 378 L N 0.524 121.961 121.223 0.357 0.000 1.970 378 L HA -0.267 4.073 4.340 0.000 0.000 0.212 378 L C 2.639 179.595 176.870 0.143 0.000 1.071 378 L CA 2.128 57.120 54.840 0.254 0.000 0.751 378 L CB -1.107 41.094 42.059 0.236 0.000 0.889 378 L HN 0.014 nan 8.230 nan 0.000 0.432 379 A N -0.087 122.819 122.820 0.143 0.000 1.826 379 A HA -0.448 3.873 4.320 0.000 0.000 0.267 379 A C 1.992 179.592 177.584 0.027 0.000 2.510 379 A CA 3.191 55.280 52.037 0.087 0.000 0.865 379 A CB -1.711 17.351 19.000 0.103 0.000 0.830 379 A HN 0.702 nan 8.150 nan 0.000 0.508 380 A N -1.972 120.848 122.820 0.001 0.000 3.344 380 A HA 0.321 4.641 4.320 0.000 0.000 0.147 380 A C 1.692 179.201 177.584 -0.125 0.000 1.021 380 A CA 1.403 53.404 52.037 -0.059 0.000 1.079 380 A CB -1.008 17.943 19.000 -0.082 0.000 0.957 380 A HN 1.532 nan 8.150 nan 0.000 0.543 381 L N -1.594 119.517 121.223 -0.187 0.000 3.676 381 L HA -0.468 3.872 4.340 0.000 0.000 0.053 381 L C 1.817 178.472 176.870 -0.360 0.000 4.206 381 L CA 2.052 56.679 54.840 -0.354 0.000 0.845 381 L CB -2.054 39.669 42.059 -0.559 0.000 3.418 381 L HN 0.881 nan 8.230 nan 0.000 0.773 382 N N 0.587 119.049 118.700 -0.397 0.000 2.588 382 N HA -0.109 4.631 4.740 0.000 0.000 0.190 382 N C 0.998 176.441 175.510 -0.113 0.000 1.094 382 N CA 1.561 54.471 53.050 -0.232 0.000 0.921 382 N CB -0.336 38.076 38.487 -0.125 0.000 0.959 382 N HN 0.550 nan 8.380 nan 0.000 0.448 383 S N -0.104 115.530 115.700 -0.109 0.000 2.618 383 S HA 0.329 4.799 4.470 0.000 0.000 0.242 383 S C 0.072 174.634 174.600 -0.063 0.000 0.972 383 S CA -0.304 57.859 58.200 -0.063 0.000 1.004 383 S CB -0.210 62.961 63.200 -0.048 0.000 0.778 383 S HN 0.295 nan 8.310 nan 0.000 0.459 384 M N -0.003 119.552 119.600 -0.075 0.000 2.471 384 M HA 0.239 4.720 4.480 0.000 0.000 0.284 384 M C -0.178 176.112 176.300 -0.016 0.000 1.203 384 M CA -0.336 54.933 55.300 -0.052 0.000 0.915 384 M CB 1.680 34.236 32.600 -0.073 0.000 1.734 384 M HN -0.081 nan 8.290 nan 0.000 0.485 385 T N 0.286 114.848 114.554 0.014 0.000 2.791 385 T HA 0.104 4.454 4.350 0.000 0.000 0.323 385 T C 0.706 175.487 174.700 0.135 0.000 1.082 385 T CA 0.599 62.740 62.100 0.069 0.000 1.084 385 T CB 0.361 69.252 68.868 0.039 0.000 0.992 385 T HN 0.459 nan 8.240 nan 0.000 0.547 386 Y N 2.148 122.427 120.300 -0.035 0.000 2.026 386 Y HA -0.125 4.425 4.550 0.000 0.000 0.253 386 Y C 2.640 178.529 175.900 -0.020 0.000 1.098 386 Y CA 2.077 60.163 58.100 -0.023 0.000 1.074 386 Y CB -0.980 37.478 38.460 -0.004 0.000 0.971 386 Y HN 0.750 nan 8.280 nan 0.000 0.482 387 K N 0.144 120.666 120.400 0.202 0.000 2.159 387 K HA -0.408 3.913 4.320 0.000 0.000 0.217 387 K C 1.917 178.548 176.600 0.052 0.000 1.048 387 K CA 2.444 58.790 56.287 0.099 0.000 0.941 387 K CB -0.377 32.163 32.500 0.066 0.000 0.738 387 K HN 0.457 nan 8.250 nan 0.000 0.469 388 E N -0.018 120.205 120.200 0.038 0.000 2.119 388 E HA -0.256 4.094 4.350 0.000 0.000 0.221 388 E C 1.762 178.360 176.600 -0.003 0.000 1.062 388 E CA 2.409 58.813 56.400 0.007 0.000 0.894 388 E CB -0.354 29.340 29.700 -0.010 0.000 0.785 388 E HN 0.472 nan 8.360 nan 0.000 0.472 389 L N 0.030 121.243 121.223 -0.017 0.000 2.633 389 L HA -0.028 4.312 4.340 0.000 0.000 0.235 389 L C 1.512 178.378 176.870 -0.006 0.000 1.163 389 L CA 0.395 55.218 54.840 -0.028 0.000 0.859 389 L CB -0.350 41.675 42.059 -0.056 0.000 0.973 389 L HN -0.022 nan 8.230 nan 0.000 0.451 390 E N 0.205 120.410 120.200 0.010 0.000 2.162 390 E HA 0.018 4.368 4.350 0.000 0.000 0.193 390 E C 0.867 177.479 176.600 0.019 0.000 0.953 390 E CA 0.479 56.890 56.400 0.018 0.000 0.849 390 E CB -0.011 29.709 29.700 0.033 0.000 0.810 390 E HN 0.272 nan 8.360 nan 0.000 0.470 391 N N 1.320 120.030 118.700 0.018 0.000 3.194 391 N HA 0.141 4.881 4.740 0.000 0.000 0.271 391 N C -2.466 173.052 175.510 0.013 0.000 1.308 391 N CA -1.764 51.296 53.050 0.016 0.000 1.042 391 N CB 0.788 39.283 38.487 0.015 0.000 1.310 391 N HN -0.187 nan 8.380 nan 0.000 0.502 392 P HA 0.138 nan 4.420 nan 0.000 0.269 392 P C -0.899 176.416 177.300 0.025 0.000 1.601 392 P CA 0.292 63.405 63.100 0.023 0.000 0.831 392 P CB -0.431 31.291 31.700 0.036 0.000 1.688 393 N N 0.931 119.641 118.700 0.015 0.000 2.636 393 N HA 0.187 4.927 4.740 0.000 0.000 0.287 393 N C 0.187 175.700 175.510 0.004 0.000 1.817 393 N CA -0.121 52.936 53.050 0.011 0.000 0.842 393 N CB 0.482 38.978 38.487 0.015 0.000 1.353 393 N HN 0.242 nan 8.380 nan 0.000 0.500 394 I N -3.191 117.379 120.570 -0.001 0.000 3.439 394 I HA 0.336 4.506 4.170 0.000 0.000 0.321 394 I C -0.986 175.125 176.117 -0.011 0.000 1.435 394 I CA -0.401 60.897 61.300 -0.005 0.000 0.914 394 I CB -0.158 37.841 38.000 -0.001 0.000 1.807 394 I HN -0.210 nan 8.210 nan 0.000 0.681 395 I N 3.812 124.373 120.570 -0.016 0.000 2.204 395 I HA 0.143 4.313 4.170 0.000 0.000 0.291 395 I C 0.249 176.347 176.117 -0.031 0.000 1.153 395 I CA -0.104 61.180 61.300 -0.026 0.000 1.546 395 I CB -0.794 37.186 38.000 -0.033 0.000 1.490 395 I HN 0.218 nan 8.210 nan 0.000 0.697 396 D N 3.285 123.670 120.400 -0.025 0.000 2.399 396 D HA 0.005 4.645 4.640 0.000 0.000 0.241 396 D C 1.270 177.552 176.300 -0.031 0.000 1.133 396 D CA -0.500 53.485 54.000 -0.025 0.000 0.890 396 D CB 0.897 41.685 40.800 -0.019 0.000 1.201 396 D HN 0.485 nan 8.370 nan 0.000 0.432 397 K N 1.212 121.593 120.400 -0.032 0.000 2.077 397 K HA -0.282 4.038 4.320 0.000 0.000 0.213 397 K C 1.571 178.153 176.600 -0.030 0.000 1.051 397 K CA 1.633 57.900 56.287 -0.034 0.000 0.929 397 K CB -0.721 31.762 32.500 -0.030 0.000 0.715 397 K HN 0.315 nan 8.250 nan 0.000 0.451 398 S N 1.697 117.383 115.700 -0.024 0.000 2.523 398 S HA -0.164 4.306 4.470 0.000 0.000 0.226 398 S C 0.727 175.313 174.600 -0.023 0.000 1.062 398 S CA 1.185 59.372 58.200 -0.021 0.000 1.207 398 S CB -0.520 62.670 63.200 -0.017 0.000 1.151 398 S HN 0.363 nan 8.310 nan 0.000 0.408 399 R N 2.397 122.884 120.500 -0.021 0.000 2.637 399 R HA 0.073 4.413 4.340 0.000 0.000 0.331 399 R C 0.828 177.111 176.300 -0.029 0.000 1.166 399 R CA 0.639 56.726 56.100 -0.022 0.000 0.993 399 R CB -0.495 29.793 30.300 -0.019 0.000 1.012 399 R HN 0.619 nan 8.270 nan 0.000 0.461 400 M N -0.133 119.448 119.600 -0.031 0.000 1.395 400 M HA -0.164 4.316 4.480 0.000 0.000 0.207 400 M C 0.172 176.449 176.300 -0.038 0.000 0.862 400 M CA 0.515 55.791 55.300 -0.040 0.000 0.806 400 M CB -0.478 32.092 32.600 -0.049 0.000 1.831 400 M HN 0.418 nan 8.290 nan 0.000 0.743 401 R N 1.510 121.990 120.500 -0.034 0.000 2.139 401 R HA -0.102 4.238 4.340 0.000 0.000 0.243 401 R C 2.321 178.607 176.300 -0.024 0.000 1.145 401 R CA 2.246 58.328 56.100 -0.029 0.000 0.976 401 R CB -0.713 29.573 30.300 -0.025 0.000 0.866 401 R HN 0.612 nan 8.270 nan 0.000 0.449 402 R N 1.633 122.119 120.500 -0.022 0.000 2.075 402 R HA -0.120 4.220 4.340 0.000 0.000 0.232 402 R C 2.063 178.350 176.300 -0.020 0.000 1.126 402 R CA 1.525 57.614 56.100 -0.019 0.000 0.963 402 R CB -0.286 30.003 30.300 -0.018 0.000 0.858 402 R HN 0.211 nan 8.270 nan 0.000 0.435 403 I N 1.549 122.103 120.570 -0.027 0.000 2.179 403 I HA -0.214 3.956 4.170 0.000 0.000 0.242 403 I C 2.808 178.909 176.117 -0.026 0.000 1.088 403 I CA 1.186 62.467 61.300 -0.031 0.000 1.357 403 I CB -0.668 37.305 38.000 -0.045 0.000 1.051 403 I HN 0.278 nan 8.210 nan 0.000 0.409 404 A N 1.912 124.714 122.820 -0.029 0.000 1.863 404 A HA -0.316 4.004 4.320 0.000 0.000 0.218 404 A C 2.296 179.874 177.584 -0.010 0.000 1.233 404 A CA 2.689 54.712 52.037 -0.023 0.000 0.655 404 A CB -1.043 17.941 19.000 -0.027 0.000 0.839 404 A HN 0.667 nan 8.150 nan 0.000 0.454 405 E N -1.082 119.112 120.200 -0.010 0.000 2.046 405 E HA 0.023 4.373 4.350 0.000 0.000 0.190 405 E C 2.076 178.675 176.600 -0.003 0.000 0.982 405 E CA 0.892 57.289 56.400 -0.004 0.000 0.800 405 E CB -0.938 28.759 29.700 -0.005 0.000 0.756 405 E HN 0.442 nan 8.360 nan 0.000 0.449 406 G N 1.606 110.402 108.800 -0.008 0.000 2.507 406 G HA2 -0.374 3.586 3.960 0.000 0.000 0.221 406 G HA3 -0.374 3.586 3.960 0.000 0.000 0.221 406 G C 1.816 176.714 174.900 -0.004 0.000 1.119 406 G CA 1.504 46.600 45.100 -0.007 0.000 0.751 406 G HN 0.477 nan 8.290 nan 0.000 0.574 407 S N -1.271 114.427 115.700 -0.004 0.000 2.524 407 S HA 0.394 4.864 4.470 0.000 0.000 0.216 407 S C 1.852 176.461 174.600 0.015 0.000 0.987 407 S CA 0.909 59.111 58.200 0.005 0.000 0.909 407 S CB 0.232 63.433 63.200 0.001 0.000 0.781 407 S HN 1.585 nan 8.310 nan 0.000 0.521 408 G N 0.837 109.644 108.800 0.012 0.000 2.175 408 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 408 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 408 G C -0.135 174.778 174.900 0.021 0.000 0.982 408 G CA 0.103 45.213 45.100 0.016 0.000 0.641 408 G HN 0.514 nan 8.290 nan 0.000 0.527 409 L N 1.540 122.776 121.223 0.022 0.000 2.257 409 L HA 0.390 4.730 4.340 0.000 0.000 0.290 409 L C 0.779 177.658 176.870 0.015 0.000 1.044 409 L CA -0.892 53.966 54.840 0.029 0.000 0.810 409 L CB 1.411 43.498 42.059 0.047 0.000 1.193 409 L HN 0.149 nan 8.230 nan 0.000 0.425 410 E N 3.311 123.521 120.200 0.016 0.000 2.585 410 E HA -0.022 4.328 4.350 0.000 0.000 0.252 410 E C 0.941 177.541 176.600 -0.001 0.000 0.981 410 E CA 0.117 56.521 56.400 0.007 0.000 0.943 410 E CB 0.779 30.485 29.700 0.010 0.000 0.923 410 E HN 0.426 nan 8.360 nan 0.000 0.486 411 V N 6.298 126.204 119.914 -0.013 0.000 2.409 411 V HA -0.504 3.616 4.120 0.000 0.000 0.212 411 V C 1.928 178.001 176.094 -0.035 0.000 0.908 411 V CA 2.652 64.934 62.300 -0.029 0.000 1.074 411 V CB -1.406 30.399 31.823 -0.030 0.000 0.817 411 V HN 0.974 nan 8.190 nan 0.000 0.537 412 E N -0.808 119.370 120.200 -0.036 0.000 2.884 412 E HA -0.470 3.880 4.350 0.000 0.000 0.224 412 E C 1.677 178.246 176.600 -0.051 0.000 0.921 412 E CA 2.366 58.741 56.400 -0.041 0.000 1.498 412 E CB -0.794 28.899 29.700 -0.012 0.000 1.476 412 E HN 0.836 nan 8.360 nan 0.000 0.464 413 E N 0.136 120.336 120.200 0.000 0.000 2.276 413 E HA -0.277 4.073 4.350 0.000 0.000 0.226 413 E C 2.036 178.601 176.600 -0.058 0.000 1.090 413 E CA 2.314 58.745 56.400 0.051 0.000 0.930 413 E CB -0.492 29.268 29.700 0.101 0.000 0.791 413 E HN 0.322 nan 8.360 nan 0.000 0.467 414 V N -0.009 119.830 119.914 -0.124 0.000 2.232 414 V HA -0.214 3.906 4.120 0.000 0.000 0.239 414 V C 2.319 178.220 176.094 -0.322 0.000 1.040 414 V CA 1.891 64.051 62.300 -0.233 0.000 0.996 414 V CB -0.641 31.089 31.823 -0.155 0.000 0.638 414 V HN 0.165 nan 8.190 nan 0.000 0.453 415 R N 0.309 120.664 120.500 -0.242 0.000 2.159 415 R HA -0.231 4.109 4.340 0.000 0.000 0.252 415 R C 1.536 177.570 176.300 -0.443 0.000 1.144 415 R CA 1.960 57.894 56.100 -0.277 0.000 0.961 415 R CB -0.409 29.779 30.300 -0.187 0.000 0.877 415 R HN 0.623 nan 8.270 nan 0.000 0.444 416 E N 0.644 120.613 120.200 -0.384 0.000 3.187 416 E HA -0.083 4.267 4.350 0.000 0.000 0.297 416 E C 0.160 176.314 176.600 -0.743 0.000 1.515 416 E CA 0.241 56.349 56.400 -0.487 0.000 1.641 416 E CB -0.030 29.562 29.700 -0.179 0.000 1.314 416 E HN 0.317 nan 8.360 nan 0.000 0.462 417 L N -4.961 115.570 121.223 -1.153 0.000 1.728 417 L HA -0.010 4.330 4.340 0.000 0.000 0.193 417 L C 1.210 176.770 176.870 -2.184 0.000 1.247 417 L CA 0.054 54.013 54.840 -1.469 0.000 1.304 417 L CB -0.636 40.651 42.059 -1.286 0.000 2.616 417 L HN 0.076 nan 8.230 nan 0.000 0.504 418 L N 0.939 121.350 121.223 -1.353 0.000 2.171 418 L HA -0.275 4.065 4.340 0.000 0.000 0.216 418 L C 2.255 178.684 176.870 -0.734 0.000 1.084 418 L CA 2.316 56.646 54.840 -0.851 0.000 0.771 418 L CB -0.840 40.997 42.059 -0.369 0.000 0.890 418 L HN 0.538 nan 8.230 nan 0.000 0.437 419 E N -1.418 118.355 120.200 -0.712 0.000 2.190 419 E HA -0.130 4.220 4.350 0.000 0.000 0.191 419 E C 1.617 178.366 176.600 0.249 0.000 0.978 419 E CA 0.624 56.921 56.400 -0.171 0.000 0.839 419 E CB -0.379 29.262 29.700 -0.098 0.000 0.787 419 E HN 0.501 nan 8.360 nan 0.000 0.473 420 W N 0.310 121.386 121.300 -0.373 0.000 3.109 420 W HA -0.073 4.587 4.660 0.000 0.000 0.242 420 W C 0.277 177.043 176.519 0.411 0.000 1.318 420 W CA -0.297 57.065 57.345 0.028 0.000 1.491 420 W CB 0.009 29.595 29.460 0.209 0.000 1.120 420 W HN 0.171 nan 8.180 nan 0.000 0.715 421 Y N -2.004 118.478 120.300 0.304 0.000 2.846 421 Y HA 0.097 4.648 4.550 0.000 0.000 0.258 421 Y C 1.898 177.871 175.900 0.121 0.000 1.077 421 Y CA -0.467 57.731 58.100 0.163 0.000 1.270 421 Y CB -1.160 37.334 38.460 0.057 0.000 1.476 421 Y HN -0.158 nan 8.280 nan 0.000 0.460 422 N N 0.645 119.499 118.700 0.258 0.000 2.467 422 N HA -0.063 4.677 4.740 0.000 0.000 0.184 422 N C 1.054 176.648 175.510 0.140 0.000 1.106 422 N CA 0.503 53.645 53.050 0.155 0.000 0.892 422 N CB 0.168 38.712 38.487 0.094 0.000 0.969 422 N HN 0.341 nan 8.380 nan 0.000 0.454 423 N N 0.694 119.505 118.700 0.184 0.000 2.499 423 N HA 0.031 4.771 4.740 0.000 0.000 0.182 423 N C 1.633 177.221 175.510 0.129 0.000 1.034 423 N CA 0.116 53.255 53.050 0.148 0.000 0.882 423 N CB 0.073 38.665 38.487 0.176 0.000 1.125 423 N HN -0.013 nan 8.380 nan 0.000 0.436 424 M N 2.785 122.489 119.600 0.174 0.000 2.706 424 M HA -0.297 4.183 4.480 0.000 0.000 0.266 424 M C 1.428 177.788 176.300 0.100 0.000 1.060 424 M CA 2.388 57.772 55.300 0.140 0.000 1.070 424 M CB -1.576 31.144 32.600 0.200 0.000 1.241 424 M HN 0.338 nan 8.290 nan 0.000 0.488 425 N N -0.717 118.047 118.700 0.108 0.000 2.053 425 N HA -0.347 4.393 4.740 0.000 0.000 0.200 425 N C 1.804 177.351 175.510 0.062 0.000 1.041 425 N CA 1.776 54.873 53.050 0.077 0.000 0.882 425 N CB -0.715 37.820 38.487 0.080 0.000 1.080 425 N HN 0.383 nan 8.380 nan 0.000 0.481 426 R N 0.316 120.856 120.500 0.066 0.000 2.290 426 R HA -0.237 4.103 4.340 0.000 0.000 0.232 426 R C 2.161 178.485 176.300 0.040 0.000 1.110 426 R CA 2.368 58.499 56.100 0.052 0.000 0.871 426 R CB -0.967 29.369 30.300 0.060 0.000 0.964 426 R HN 0.311 nan 8.270 nan 0.000 0.410 427 L N -0.170 121.077 121.223 0.040 0.000 1.961 427 L HA -0.149 4.191 4.340 0.000 0.000 0.209 427 L C 2.243 179.129 176.870 0.027 0.000 1.075 427 L CA 1.599 56.455 54.840 0.026 0.000 0.749 427 L CB -1.537 40.533 42.059 0.019 0.000 0.890 427 L HN 0.364 nan 8.230 nan 0.000 0.433 428 L N 1.362 122.606 121.223 0.034 0.000 2.054 428 L HA -0.333 4.007 4.340 0.000 0.000 0.240 428 L C 2.402 179.288 176.870 0.027 0.000 1.107 428 L CA 2.879 57.739 54.840 0.033 0.000 0.833 428 L CB -1.341 40.747 42.059 0.047 0.000 0.929 428 L HN 0.706 nan 8.230 nan 0.000 0.447 429 K N -0.389 120.029 120.400 0.030 0.000 2.589 429 K HA -0.214 4.107 4.320 0.000 0.000 0.195 429 K C 0.883 177.495 176.600 0.019 0.000 1.042 429 K CA 0.764 57.066 56.287 0.024 0.000 0.940 429 K CB -0.607 31.909 32.500 0.027 0.000 0.776 429 K HN 0.271 nan 8.250 nan 0.000 0.487 430 M N 2.563 122.174 119.600 0.018 0.000 3.593 430 M HA 0.055 4.535 4.480 0.000 0.000 0.204 430 M C -1.168 175.138 176.300 0.010 0.000 1.569 430 M CA -0.744 54.564 55.300 0.014 0.000 1.694 430 M CB -0.114 32.494 32.600 0.013 0.000 1.149 430 M HN -0.127 nan 8.290 nan 0.000 0.552 431 V N 4.309 124.229 119.914 0.010 0.000 2.304 431 V HA 0.240 4.361 4.120 0.000 0.000 0.262 431 V C 0.588 176.686 176.094 0.006 0.000 1.061 431 V CA -0.603 61.701 62.300 0.007 0.000 0.872 431 V CB -0.324 31.503 31.823 0.006 0.000 1.077 431 V HN 0.819 nan 8.190 nan 0.000 0.480 432 K N 0.000 120.403 120.400 0.006 0.000 2.780 432 K HA 0.000 4.320 4.320 0.000 0.000 0.191 432 K CA 0.000 56.290 56.287 0.005 0.000 0.838 432 K CB 0.000 32.502 32.500 0.004 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543