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 3fd8_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTVKXGFIGF GKSANRYHLP YVXIRETLEV KTIFDLHVNE KAAAPFKEKG DATA SEQUENCE VNFTADLNEL LTDPEIELIT ICTPAHTHYD LAKQAILAGK SVIVEKPFCD DATA SEQUENCE TLEHAEELFA LGQEKGVVVX PYQNRRFDGD YLAXKQVVEQ GFLGEINEVE DATA SEQUENCE THIDYYRPGS ITEQGPKENG SFYGLGIHLX DRXIALFGRP DQVTYDIRNN DATA SEQUENCE EVSEAVDNYF DVDLHYGSKL KVKVKTNHSV ASPYPRFIVH GSNGSFIKYG DATA SEQUENCE EDQQENDLKA GIXPDAPGFG EDSPXYYGEV TYRNGNGDWI KKQIKTPVGD DATA SEQUENCE YGRYYDAVYE TLKNGAPQLV TKEQALTNIE ILEAGFLNPS PSVYHLKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 177.019 176.870 0.249 0.000 1.165 3 L CA 0.000 54.951 54.840 0.186 0.000 0.813 3 L CB 0.000 42.125 42.059 0.110 0.000 0.961 4 T N 0.397 115.099 114.554 0.247 0.000 3.012 4 T HA 0.684 5.034 4.350 -0.000 0.000 0.330 4 T C -1.363 173.465 174.700 0.214 0.000 1.321 4 T CA -0.153 62.083 62.100 0.227 0.000 1.067 4 T CB 2.146 71.073 68.868 0.098 0.000 1.235 4 T HN 0.065 nan 8.240 nan 0.000 0.479 5 V N 6.177 126.232 119.914 0.235 0.000 2.427 5 V HA 0.565 4.685 4.120 -0.000 0.000 0.286 5 V C 0.283 176.426 176.094 0.082 0.000 1.034 5 V CA -0.800 61.597 62.300 0.163 0.000 0.893 5 V CB 1.665 33.624 31.823 0.226 0.000 0.982 5 V HN 0.739 nan 8.190 nan 0.000 0.452 9 F N 0.093 120.001 119.950 -0.070 0.000 2.495 9 F HA 0.639 5.166 4.527 0.000 0.000 0.327 9 F C 0.565 176.376 175.800 0.018 0.000 1.103 9 F CA -0.839 57.129 58.000 -0.054 0.000 0.949 9 F CB 2.316 41.269 39.000 -0.080 0.000 1.142 9 F HN 0.193 nan 8.300 nan 0.000 0.457 10 I N 3.417 124.128 120.570 0.236 0.000 2.361 10 I HA 0.555 4.725 4.170 -0.000 0.000 0.282 10 I C 0.058 176.313 176.117 0.230 0.000 1.075 10 I CA -0.228 61.241 61.300 0.281 0.000 1.205 10 I CB 0.342 38.434 38.000 0.153 0.000 1.406 10 I HN 0.722 nan 8.210 nan 0.000 0.481 11 G N 4.740 113.652 108.800 0.188 0.000 2.841 11 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.684 11 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.684 11 G C -1.087 173.882 174.900 0.116 0.000 1.273 11 G CA -0.824 44.328 45.100 0.086 0.000 0.811 11 G HN 0.392 nan 8.290 nan 0.000 0.631 12 F N 3.079 122.968 119.950 -0.101 0.000 2.818 12 F HA 0.571 5.098 4.527 -0.000 0.000 0.369 12 F C 1.053 176.801 175.800 -0.087 0.000 1.327 12 F CA 0.090 58.020 58.000 -0.117 0.000 1.211 12 F CB 0.151 39.132 39.000 -0.032 0.000 1.036 12 F HN 0.818 nan 8.300 nan 0.000 0.510 13 G N 1.116 109.836 108.800 -0.134 0.000 2.489 13 G HA2 0.091 4.051 3.960 -0.000 0.000 0.271 13 G HA3 0.091 4.051 3.960 -0.000 0.000 0.271 13 G C 1.017 175.783 174.900 -0.223 0.000 1.427 13 G CA -0.054 44.961 45.100 -0.141 0.000 1.057 13 G HN 0.307 nan 8.290 nan 0.000 0.532 14 K N -1.040 119.290 120.400 -0.117 0.000 2.062 14 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 14 K C 2.398 178.968 176.600 -0.050 0.000 1.051 14 K CA 2.062 58.285 56.287 -0.106 0.000 0.941 14 K CB -0.814 31.661 32.500 -0.042 0.000 0.719 14 K HN 0.431 nan 8.250 nan 0.000 0.440 15 S N 1.555 117.290 115.700 0.059 0.000 2.383 15 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 15 S C 2.406 177.129 174.600 0.204 0.000 1.030 15 S CA 1.029 59.372 58.200 0.238 0.000 1.002 15 S CB -0.468 62.901 63.200 0.282 0.000 0.829 15 S HN 0.476 nan 8.310 nan 0.000 0.467 16 A N 2.835 125.631 122.820 -0.041 0.000 1.873 16 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 16 A C 2.199 179.645 177.584 -0.229 0.000 1.186 16 A CA 1.436 53.322 52.037 -0.251 0.000 0.616 16 A CB -0.799 17.936 19.000 -0.442 0.000 0.823 16 A HN 0.616 nan 8.150 nan 0.000 0.442 17 N N -1.046 117.492 118.700 -0.271 0.000 2.459 17 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 17 N C 1.816 177.283 175.510 -0.071 0.000 1.046 17 N CA 1.133 54.060 53.050 -0.205 0.000 0.904 17 N CB -0.075 38.227 38.487 -0.309 0.000 0.964 17 N HN 0.667 nan 8.380 nan 0.000 0.444 18 R N -0.292 120.155 120.500 -0.089 0.000 2.087 18 R HA 0.036 4.376 4.340 -0.000 0.000 0.213 18 R C 0.781 177.027 176.300 -0.089 0.000 1.137 18 R CA 0.596 56.581 56.100 -0.192 0.000 1.022 18 R CB -0.024 29.991 30.300 -0.475 0.000 0.920 18 R HN 0.041 nan 8.270 nan 0.000 0.451 19 Y N -0.083 120.382 120.300 0.276 0.000 2.468 19 Y HA 0.282 4.832 4.550 0.000 0.000 0.268 19 Y C 1.231 177.155 175.900 0.039 0.000 1.177 19 Y CA -0.030 58.222 58.100 0.254 0.000 1.265 19 Y CB 0.348 38.875 38.460 0.112 0.000 1.103 19 Y HN 0.199 nan 8.280 nan 0.000 0.522 20 H N -2.086 117.196 119.070 0.354 0.000 2.286 20 H HA 0.175 4.731 4.556 -0.000 0.000 0.163 20 H C 1.914 177.385 175.328 0.239 0.000 1.015 20 H CA 0.182 56.411 56.048 0.301 0.000 1.107 20 H CB -0.204 29.628 29.762 0.116 0.000 1.050 20 H HN 0.104 nan 8.280 nan 0.000 0.360 21 L N 1.241 122.572 121.223 0.180 0.000 2.021 21 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 21 L C -0.557 176.444 176.870 0.218 0.000 1.074 21 L CA 1.765 56.710 54.840 0.175 0.000 0.760 21 L CB -1.557 40.573 42.059 0.117 0.000 0.889 21 L HN 0.248 nan 8.230 nan 0.000 0.433 22 P HA -0.201 nan 4.420 nan 0.000 0.216 22 P C 1.072 178.286 177.300 -0.142 0.000 1.150 22 P CA 1.623 64.693 63.100 -0.051 0.000 0.843 22 P CB -0.042 31.551 31.700 -0.179 0.000 0.787 23 Y N -1.891 118.452 120.300 0.070 0.000 2.397 23 Y HA 0.023 4.574 4.550 0.000 0.000 0.292 23 Y C 1.603 177.529 175.900 0.043 0.000 1.115 23 Y CA -0.017 58.126 58.100 0.072 0.000 1.208 23 Y CB -0.653 37.921 38.460 0.190 0.000 1.046 23 Y HN -0.264 nan 8.280 nan 0.000 0.552 27 R N 1.972 122.467 120.500 -0.008 0.000 2.358 27 R HA 0.380 4.720 4.340 -0.000 0.000 0.309 27 R C 0.875 177.143 176.300 -0.055 0.000 1.026 27 R CA -0.466 55.616 56.100 -0.030 0.000 0.909 27 R CB 0.949 31.240 30.300 -0.015 0.000 1.153 27 R HN 0.142 nan 8.270 nan 0.000 0.515 28 E N 0.486 120.649 120.200 -0.061 0.000 2.333 28 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 28 E C 1.294 177.834 176.600 -0.100 0.000 1.010 28 E CA 1.903 58.267 56.400 -0.060 0.000 0.841 28 E CB 0.295 29.968 29.700 -0.046 0.000 0.757 28 E HN 0.680 nan 8.360 nan 0.000 0.508 29 T N -1.948 112.484 114.554 -0.203 0.000 3.043 29 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 29 T C 0.904 175.469 174.700 -0.225 0.000 1.094 29 T CA 0.029 61.893 62.100 -0.394 0.000 1.127 29 T CB 0.259 68.524 68.868 -1.006 0.000 0.905 29 T HN -0.134 nan 8.240 nan 0.000 0.490 30 L N 2.309 123.462 121.223 -0.117 0.000 2.280 30 L HA 0.547 4.887 4.340 -0.000 0.000 0.287 30 L C -0.222 176.644 176.870 -0.007 0.000 1.023 30 L CA -0.379 54.448 54.840 -0.021 0.000 0.819 30 L CB 1.153 43.199 42.059 -0.023 0.000 1.212 30 L HN 0.434 nan 8.230 nan 0.000 0.420 31 E N 3.216 123.424 120.200 0.013 0.000 2.092 31 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 31 E C -1.171 175.431 176.600 0.003 0.000 0.919 31 E CA -0.551 55.857 56.400 0.013 0.000 0.760 31 E CB 1.527 31.238 29.700 0.018 0.000 1.106 31 E HN 0.334 nan 8.360 nan 0.000 0.408 32 V N 6.190 126.116 119.914 0.020 0.000 2.427 32 V HA 0.083 4.203 4.120 -0.000 0.000 0.268 32 V C 1.076 177.165 176.094 -0.007 0.000 1.046 32 V CA 0.184 62.493 62.300 0.015 0.000 0.970 32 V CB 1.089 32.976 31.823 0.107 0.000 1.001 32 V HN 0.784 nan 8.190 nan 0.000 0.476 33 K N 2.652 123.025 120.400 -0.045 0.000 2.240 33 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 33 K C 0.362 176.902 176.600 -0.100 0.000 1.053 33 K CA 0.538 56.793 56.287 -0.052 0.000 0.973 33 K CB 0.627 33.102 32.500 -0.041 0.000 0.924 33 K HN 0.696 nan 8.250 nan 0.000 0.477 34 T N 1.370 115.851 114.554 -0.121 0.000 2.861 34 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 34 T C -0.891 173.691 174.700 -0.198 0.000 1.003 34 T CA -0.633 61.367 62.100 -0.167 0.000 0.977 34 T CB 1.788 70.603 68.868 -0.090 0.000 0.996 34 T HN -0.014 nan 8.240 nan 0.000 0.448 35 I N 3.461 123.792 120.570 -0.399 0.000 2.389 35 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 35 I C -0.863 175.165 176.117 -0.148 0.000 0.999 35 I CA -0.744 60.339 61.300 -0.362 0.000 1.129 35 I CB 1.479 38.873 38.000 -1.010 0.000 1.288 35 I HN 0.606 nan 8.210 nan 0.000 0.444 36 F N 6.898 126.800 119.950 -0.080 0.000 2.450 36 F HA 0.652 5.179 4.527 0.000 0.000 0.332 36 F C -0.625 175.195 175.800 0.033 0.000 1.093 36 F CA -0.147 57.837 58.000 -0.027 0.000 1.003 36 F CB 1.155 40.136 39.000 -0.030 0.000 1.151 36 F HN 0.454 nan 8.300 nan 0.000 0.474 37 D N 5.068 124.754 120.400 -1.190 0.000 2.747 37 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 37 D C -0.206 175.615 176.300 -0.799 0.000 1.230 37 D CA -0.378 53.043 54.000 -0.965 0.000 0.774 37 D CB 1.729 42.377 40.800 -0.252 0.000 1.667 37 D HN 0.580 nan 8.370 nan 0.000 0.499 38 L N 2.272 123.079 121.223 -0.694 0.000 2.275 38 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 38 L C 0.864 177.304 176.870 -0.716 0.000 1.119 38 L CA 1.429 55.926 54.840 -0.572 0.000 0.790 38 L CB -0.368 41.395 42.059 -0.493 0.000 0.919 38 L HN 0.432 nan 8.230 nan 0.000 0.443 39 H N -1.503 117.504 119.070 -0.105 0.000 2.511 39 H HA 0.302 4.858 4.556 -0.000 0.000 0.228 39 H C -0.584 174.731 175.328 -0.022 0.000 1.424 39 H CA -0.751 55.269 56.048 -0.047 0.000 1.321 39 H CB 0.212 29.960 29.762 -0.023 0.000 1.720 39 H HN -0.276 nan 8.280 nan 0.000 0.512 40 V N 2.494 122.420 119.914 0.021 0.000 2.475 40 V HA -0.132 3.988 4.120 -0.000 0.000 0.292 40 V C 1.280 177.384 176.094 0.017 0.000 1.003 40 V CA 0.231 62.531 62.300 0.000 0.000 1.120 40 V CB 0.088 31.824 31.823 -0.146 0.000 0.937 40 V HN 0.554 nan 8.190 nan 0.000 0.476 41 N N 4.331 123.100 118.700 0.115 0.000 2.466 41 N HA 0.012 4.752 4.740 -0.000 0.000 0.263 41 N C 1.076 176.591 175.510 0.008 0.000 1.178 41 N CA -0.153 52.944 53.050 0.077 0.000 0.983 41 N CB 0.892 39.447 38.487 0.114 0.000 1.331 41 N HN 0.644 nan 8.380 nan 0.000 0.500 42 E N 2.670 122.831 120.200 -0.066 0.000 2.233 42 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 42 E C 1.608 178.158 176.600 -0.083 0.000 1.004 42 E CA 1.273 57.595 56.400 -0.130 0.000 0.819 42 E CB 0.131 29.774 29.700 -0.096 0.000 0.738 42 E HN 0.672 nan 8.360 nan 0.000 0.478 43 K N -0.402 119.986 120.400 -0.019 0.000 2.025 43 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 43 K C 1.929 178.557 176.600 0.046 0.000 1.049 43 K CA 1.306 57.596 56.287 0.004 0.000 0.933 43 K CB -0.188 32.318 32.500 0.010 0.000 0.714 43 K HN 0.122 nan 8.250 nan 0.000 0.438 44 A N 0.471 123.356 122.820 0.108 0.000 2.172 44 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 44 A C 2.017 179.845 177.584 0.406 0.000 1.154 44 A CA 1.360 53.536 52.037 0.231 0.000 0.701 44 A CB -0.404 18.726 19.000 0.218 0.000 0.789 44 A HN 0.494 nan 8.150 nan 0.000 0.465 45 A N -0.643 122.243 122.820 0.109 0.000 2.147 45 A HA 0.464 4.784 4.320 -0.000 0.000 0.211 45 A C 2.285 179.848 177.584 -0.035 0.000 1.160 45 A CA 1.169 53.064 52.037 -0.237 0.000 0.781 45 A CB -0.625 17.635 19.000 -1.233 0.000 0.842 45 A HN 0.826 nan 8.150 nan 0.000 0.475 46 A N 1.635 124.449 122.820 -0.009 0.000 1.869 46 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 46 A C 0.551 178.158 177.584 0.038 0.000 1.203 46 A CA 2.079 54.118 52.037 0.003 0.000 0.638 46 A CB -1.706 17.290 19.000 -0.007 0.000 0.831 46 A HN 0.497 nan 8.150 nan 0.000 0.450 47 P HA -0.148 nan 4.420 nan 0.000 0.217 47 P C 1.208 178.454 177.300 -0.090 0.000 1.150 47 P CA 1.173 64.216 63.100 -0.095 0.000 0.832 47 P CB -0.275 31.292 31.700 -0.222 0.000 0.787 48 F N 0.988 121.018 119.950 0.134 0.000 2.186 48 F HA -0.020 4.507 4.527 0.000 0.000 0.299 48 F C 2.543 178.461 175.800 0.196 0.000 1.090 48 F CA 1.311 59.434 58.000 0.205 0.000 1.307 48 F CB -0.825 38.411 39.000 0.394 0.000 1.019 48 F HN -0.170 nan 8.300 nan 0.000 0.489 49 K N 0.122 120.736 120.400 0.358 0.000 2.148 49 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 49 K C 1.950 178.627 176.600 0.129 0.000 1.050 49 K CA 1.334 57.763 56.287 0.236 0.000 0.942 49 K CB -0.261 32.321 32.500 0.138 0.000 0.724 49 K HN 0.312 nan 8.250 nan 0.000 0.446 50 E N 1.339 121.590 120.200 0.084 0.000 2.268 50 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 50 E C 0.749 177.372 176.600 0.038 0.000 0.995 50 E CA 0.892 57.315 56.400 0.039 0.000 0.836 50 E CB 0.286 29.990 29.700 0.006 0.000 0.763 50 E HN 0.128 nan 8.360 nan 0.000 0.491 51 K N -0.896 119.540 120.400 0.060 0.000 2.437 51 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 51 K C 0.687 177.331 176.600 0.073 0.000 1.026 51 K CA 0.430 56.748 56.287 0.052 0.000 1.153 51 K CB 1.069 33.594 32.500 0.042 0.000 0.863 51 K HN 0.249 nan 8.250 nan 0.000 0.502 52 G N 1.008 109.858 108.800 0.082 0.000 2.195 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 52 G C 0.279 175.227 174.900 0.080 0.000 0.984 52 G CA -0.072 45.071 45.100 0.071 0.000 0.633 52 G HN 0.138 nan 8.290 nan 0.000 0.525 53 V N 2.172 122.160 119.914 0.124 0.000 2.529 53 V HA 0.222 4.342 4.120 -0.000 0.000 0.292 53 V C 0.851 176.974 176.094 0.048 0.000 1.028 53 V CA -0.150 62.188 62.300 0.064 0.000 1.074 53 V CB 1.287 33.181 31.823 0.118 0.000 0.958 53 V HN 0.482 nan 8.190 nan 0.000 0.481 54 N N 3.876 122.534 118.700 -0.070 0.000 2.455 54 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 54 N C -1.153 174.244 175.510 -0.189 0.000 1.055 54 N CA -0.238 52.797 53.050 -0.025 0.000 0.961 54 N CB 0.980 39.453 38.487 -0.022 0.000 1.121 54 N HN 0.422 nan 8.380 nan 0.000 0.476 55 F N 0.366 120.273 119.950 -0.071 0.000 2.523 55 F HA 0.452 4.979 4.527 0.000 0.000 0.329 55 F C 1.026 176.791 175.800 -0.058 0.000 1.061 55 F CA -0.337 57.593 58.000 -0.117 0.000 0.967 55 F CB 2.222 41.099 39.000 -0.205 0.000 1.218 55 F HN 0.242 nan 8.300 nan 0.000 0.480 56 T N -0.148 114.488 114.554 0.138 0.000 2.802 56 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 56 T C -0.546 174.251 174.700 0.161 0.000 1.405 56 T CA 0.016 62.196 62.100 0.134 0.000 1.016 56 T CB 1.502 70.447 68.868 0.128 0.000 1.352 56 T HN 0.674 nan 8.240 nan 0.000 0.498 57 A N 1.461 124.378 122.820 0.161 0.000 2.469 57 A HA 0.412 4.732 4.320 -0.000 0.000 0.245 57 A C 0.300 178.118 177.584 0.391 0.000 1.221 57 A CA 0.130 52.262 52.037 0.158 0.000 0.946 57 A CB 0.010 19.023 19.000 0.022 0.000 1.049 57 A HN 0.686 nan 8.150 nan 0.000 0.529 58 D N 0.503 121.066 120.400 0.273 0.000 2.500 58 D HA 0.280 4.920 4.640 -0.000 0.000 0.219 58 D C 1.054 177.318 176.300 -0.060 0.000 1.137 58 D CA -0.448 53.620 54.000 0.115 0.000 0.946 58 D CB 0.428 41.253 40.800 0.042 0.000 1.022 58 D HN 0.052 nan 8.370 nan 0.000 0.518 59 L N 4.215 125.189 121.223 -0.414 0.000 2.089 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 59 L C 1.538 178.129 176.870 -0.466 0.000 1.079 59 L CA 1.796 56.011 54.840 -1.042 0.000 0.758 59 L CB -0.708 40.603 42.059 -1.247 0.000 0.891 59 L HN 0.497 nan 8.230 nan 0.000 0.433 60 N N 0.077 118.615 118.700 -0.269 0.000 2.289 60 N HA -0.225 4.515 4.740 -0.000 0.000 0.184 60 N C 1.679 177.111 175.510 -0.129 0.000 1.016 60 N CA 1.358 54.304 53.050 -0.174 0.000 0.872 60 N CB 0.046 38.463 38.487 -0.116 0.000 0.973 60 N HN 0.782 nan 8.380 nan 0.000 0.433 61 E N 0.101 120.237 120.200 -0.106 0.000 2.358 61 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 61 E C 1.988 178.543 176.600 -0.075 0.000 1.010 61 E CA 0.388 56.748 56.400 -0.067 0.000 0.856 61 E CB -0.066 29.616 29.700 -0.030 0.000 0.795 61 E HN 0.167 nan 8.360 nan 0.000 0.504 62 L N 0.756 121.911 121.223 -0.114 0.000 2.084 62 L HA 0.076 4.416 4.340 -0.000 0.000 0.202 62 L C 2.118 178.919 176.870 -0.115 0.000 1.074 62 L CA 1.312 56.088 54.840 -0.107 0.000 0.757 62 L CB -0.409 41.574 42.059 -0.127 0.000 0.918 62 L HN 0.188 nan 8.230 nan 0.000 0.444 63 L N -0.184 120.949 121.223 -0.151 0.000 2.187 63 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 63 L C 1.998 178.809 176.870 -0.097 0.000 1.100 63 L CA 1.635 56.396 54.840 -0.131 0.000 0.765 63 L CB -1.126 40.840 42.059 -0.156 0.000 0.904 63 L HN 0.553 nan 8.230 nan 0.000 0.437 64 T N -5.208 109.293 114.554 -0.088 0.000 3.086 64 T HA 0.011 4.361 4.350 -0.000 0.000 0.250 64 T C 0.655 175.323 174.700 -0.054 0.000 1.074 64 T CA -0.434 61.626 62.100 -0.066 0.000 0.988 64 T CB -0.197 68.635 68.868 -0.061 0.000 0.988 64 T HN 0.047 nan 8.240 nan 0.000 0.530 65 D N 3.712 124.078 120.400 -0.056 0.000 2.346 65 D HA 0.097 4.736 4.640 -0.000 0.000 0.260 65 D C -1.048 175.228 176.300 -0.039 0.000 1.252 65 D CA -1.885 52.088 54.000 -0.044 0.000 0.895 65 D CB 1.766 42.538 40.800 -0.046 0.000 1.097 65 D HN 0.125 nan 8.370 nan 0.000 0.489 66 P HA -0.111 nan 4.420 nan 0.000 0.222 66 P C 0.827 178.113 177.300 -0.023 0.000 1.147 66 P CA 0.843 63.926 63.100 -0.027 0.000 0.790 66 P CB 0.528 32.215 31.700 -0.022 0.000 0.780 67 E N -0.099 120.087 120.200 -0.022 0.000 2.152 67 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 67 E C 0.967 177.555 176.600 -0.021 0.000 0.983 67 E CA 0.227 56.617 56.400 -0.018 0.000 0.818 67 E CB -0.164 29.527 29.700 -0.016 0.000 0.758 67 E HN 0.327 nan 8.360 nan 0.000 0.467 68 I N 1.714 122.265 120.570 -0.031 0.000 2.533 68 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 68 I C 1.423 177.519 176.117 -0.035 0.000 1.109 68 I CA 0.464 61.741 61.300 -0.039 0.000 1.412 68 I CB 0.796 38.762 38.000 -0.056 0.000 1.396 68 I HN 0.092 nan 8.210 nan 0.000 0.543 69 E N 5.335 125.520 120.200 -0.026 0.000 2.330 69 E HA 0.115 4.465 4.350 -0.000 0.000 0.200 69 E C -0.333 176.257 176.600 -0.018 0.000 0.922 69 E CA 0.017 56.407 56.400 -0.017 0.000 0.935 69 E CB 0.760 30.459 29.700 -0.002 0.000 0.917 69 E HN 0.459 nan 8.360 nan 0.000 0.491 70 L N 1.362 122.571 121.223 -0.024 0.000 2.386 70 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 70 L C -1.437 175.384 176.870 -0.081 0.000 0.993 70 L CA -0.575 54.252 54.840 -0.022 0.000 0.819 70 L CB 1.804 43.881 42.059 0.031 0.000 1.294 70 L HN -0.088 nan 8.230 nan 0.000 0.414 71 I N 3.413 123.933 120.570 -0.083 0.000 2.545 71 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 71 I C -0.622 175.419 176.117 -0.128 0.000 1.040 71 I CA -0.452 60.765 61.300 -0.138 0.000 1.068 71 I CB 2.376 40.312 38.000 -0.108 0.000 1.251 71 I HN 0.533 nan 8.210 nan 0.000 0.424 72 T N 6.712 121.133 114.554 -0.222 0.000 2.786 72 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 72 T C -0.136 174.529 174.700 -0.058 0.000 0.992 72 T CA -0.310 61.708 62.100 -0.136 0.000 0.954 72 T CB 0.832 69.602 68.868 -0.163 0.000 0.934 72 T HN 0.252 nan 8.240 nan 0.000 0.440 73 I N 2.902 123.413 120.570 -0.098 0.000 2.312 73 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 73 I C 0.403 176.427 176.117 -0.155 0.000 1.031 73 I CA -0.372 60.857 61.300 -0.119 0.000 1.293 73 I CB 0.749 38.615 38.000 -0.223 0.000 1.403 73 I HN 0.755 nan 8.210 nan 0.000 0.484 74 C N 3.169 122.441 119.300 -0.046 0.000 3.255 74 C HA 0.139 4.599 4.460 -0.000 0.000 0.282 74 C C 1.425 176.468 174.990 0.089 0.000 1.441 74 C CA -0.392 58.615 59.018 -0.020 0.000 1.785 74 C CB -1.103 26.576 27.740 -0.101 0.000 2.583 74 C HN 0.815 nan 8.230 nan 0.000 0.615 75 T N -0.761 113.872 114.554 0.131 0.000 2.770 75 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 75 T C -2.820 172.004 174.700 0.206 0.000 0.981 75 T CA -1.234 60.953 62.100 0.145 0.000 0.955 75 T CB -0.280 68.656 68.868 0.113 0.000 1.060 75 T HN -0.065 nan 8.240 nan 0.000 0.531 76 P HA 0.151 nan 4.420 nan 0.000 0.263 76 P C 0.808 177.983 177.300 -0.207 0.000 1.175 76 P CA 0.318 63.440 63.100 0.037 0.000 0.761 76 P CB 0.053 31.834 31.700 0.136 0.000 0.794 77 A N 4.311 126.943 122.820 -0.312 0.000 1.909 77 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 77 A C 1.916 179.175 177.584 -0.541 0.000 1.223 77 A CA 2.674 54.285 52.037 -0.710 0.000 0.658 77 A CB -2.122 16.730 19.000 -0.247 0.000 0.831 77 A HN 0.860 nan 8.150 nan 0.000 0.462 78 H N -1.004 117.927 119.070 -0.233 0.000 2.489 78 H HA -0.038 4.518 4.556 -0.000 0.000 0.295 78 H C 1.596 176.898 175.328 -0.043 0.000 1.082 78 H CA 1.830 57.814 56.048 -0.107 0.000 1.295 78 H CB -0.805 28.923 29.762 -0.057 0.000 1.380 78 H HN 0.505 nan 8.280 nan 0.000 0.548 79 T N -2.958 111.240 114.554 -0.593 0.000 3.107 79 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 79 T C 1.244 175.935 174.700 -0.015 0.000 1.096 79 T CA 0.225 62.130 62.100 -0.324 0.000 1.012 79 T CB -0.504 68.166 68.868 -0.331 0.000 0.977 79 T HN 0.660 nan 8.240 nan 0.000 0.527 80 H N -0.743 118.259 119.070 -0.112 0.000 2.353 80 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 80 H C 1.938 177.190 175.328 -0.126 0.000 1.090 80 H CA 1.513 57.500 56.048 -0.103 0.000 1.327 80 H CB -0.110 29.610 29.762 -0.071 0.000 1.383 80 H HN 0.497 nan 8.280 nan 0.000 0.508 81 Y N 2.117 122.363 120.300 -0.089 0.000 2.089 81 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 81 Y C 2.025 177.801 175.900 -0.207 0.000 1.139 81 Y CA 1.459 59.435 58.100 -0.207 0.000 1.123 81 Y CB -0.056 38.257 38.460 -0.244 0.000 0.980 81 Y HN 0.113 nan 8.280 nan 0.000 0.493 82 D N 0.592 120.797 120.400 -0.325 0.000 2.117 82 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 82 D C 2.285 178.408 176.300 -0.295 0.000 0.987 82 D CA 1.670 55.437 54.000 -0.389 0.000 0.829 82 D CB -0.420 40.273 40.800 -0.178 0.000 0.961 82 D HN 0.431 nan 8.370 nan 0.000 0.460 83 L N 0.820 121.927 121.223 -0.193 0.000 2.017 83 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 83 L C 2.645 179.396 176.870 -0.198 0.000 1.073 83 L CA 1.108 55.851 54.840 -0.162 0.000 0.745 83 L CB -0.458 41.545 42.059 -0.093 0.000 0.894 83 L HN -0.028 nan 8.230 nan 0.000 0.432 84 A N 0.067 122.749 122.820 -0.230 0.000 1.908 84 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 84 A C 2.403 179.833 177.584 -0.257 0.000 1.181 84 A CA 2.077 53.964 52.037 -0.250 0.000 0.627 84 A CB -0.499 18.303 19.000 -0.329 0.000 0.818 84 A HN 0.340 nan 8.150 nan 0.000 0.445 85 K N -0.550 119.646 120.400 -0.340 0.000 2.097 85 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 85 K C 2.226 178.689 176.600 -0.228 0.000 1.049 85 K CA 1.655 57.750 56.287 -0.320 0.000 0.933 85 K CB -0.200 32.009 32.500 -0.486 0.000 0.717 85 K HN 0.659 nan 8.250 nan 0.000 0.442 86 Q N -0.265 119.402 119.800 -0.221 0.000 2.050 86 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 86 Q C 2.140 178.051 176.000 -0.147 0.000 0.980 86 Q CA 1.490 57.189 55.803 -0.173 0.000 0.840 86 Q CB -0.146 28.489 28.738 -0.172 0.000 0.898 86 Q HN 0.411 nan 8.270 nan 0.000 0.424 87 A N 0.826 123.556 122.820 -0.150 0.000 1.933 87 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 87 A C 2.018 179.540 177.584 -0.103 0.000 1.175 87 A CA 1.163 53.125 52.037 -0.125 0.000 0.628 87 A CB -0.614 18.313 19.000 -0.122 0.000 0.814 87 A HN 0.306 nan 8.150 nan 0.000 0.444 88 I N -0.073 120.432 120.570 -0.109 0.000 2.202 88 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 88 I C 2.280 178.354 176.117 -0.072 0.000 1.091 88 I CA 1.115 62.365 61.300 -0.082 0.000 1.368 88 I CB -0.335 37.613 38.000 -0.086 0.000 1.058 88 I HN 0.304 nan 8.210 nan 0.000 0.410 89 L N 0.605 121.777 121.223 -0.085 0.000 2.127 89 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 89 L C 2.594 179.425 176.870 -0.065 0.000 1.089 89 L CA 1.333 56.130 54.840 -0.072 0.000 0.757 89 L CB -0.962 41.048 42.059 -0.083 0.000 0.899 89 L HN 0.255 nan 8.230 nan 0.000 0.434 90 A N -0.113 122.662 122.820 -0.075 0.000 2.239 90 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 90 A C 1.738 179.288 177.584 -0.056 0.000 1.171 90 A CA 0.823 52.819 52.037 -0.069 0.000 0.768 90 A CB -0.564 18.385 19.000 -0.084 0.000 0.790 90 A HN 0.588 nan 8.150 nan 0.000 0.478 91 G N -1.149 107.620 108.800 -0.050 0.000 2.149 91 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 91 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 91 G C -0.013 174.865 174.900 -0.036 0.000 1.018 91 G CA 0.565 45.642 45.100 -0.038 0.000 0.728 91 G HN 0.521 nan 8.290 nan 0.000 0.508 92 K N 0.337 120.710 120.400 -0.045 0.000 2.156 92 K HA 0.750 5.070 4.320 -0.000 0.000 0.250 92 K C 0.429 177.011 176.600 -0.031 0.000 0.955 92 K CA -0.395 55.867 56.287 -0.041 0.000 0.855 92 K CB 1.389 33.855 32.500 -0.057 0.000 1.101 92 K HN 0.092 nan 8.250 nan 0.000 0.434 93 S N 0.425 116.115 115.700 -0.017 0.000 2.586 93 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 93 S C -0.911 173.688 174.600 -0.002 0.000 1.281 93 S CA -0.847 57.355 58.200 0.002 0.000 1.035 93 S CB 0.738 63.950 63.200 0.019 0.000 0.962 93 S HN 0.397 nan 8.310 nan 0.000 0.512 94 V N 1.347 121.268 119.914 0.012 0.000 2.686 94 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 94 V C -1.169 174.965 176.094 0.066 0.000 1.065 94 V CA -0.919 61.384 62.300 0.006 0.000 0.894 94 V CB 1.538 33.332 31.823 -0.048 0.000 1.004 94 V HN 0.621 nan 8.190 nan 0.000 0.424 95 I N 5.485 126.099 120.570 0.074 0.000 2.312 95 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 95 I C 0.011 176.166 176.117 0.062 0.000 1.008 95 I CA -0.649 60.740 61.300 0.147 0.000 1.226 95 I CB 1.308 39.420 38.000 0.185 0.000 1.371 95 I HN 0.526 nan 8.210 nan 0.000 0.468 96 V N 6.234 126.215 119.914 0.111 0.000 2.347 96 V HA 0.277 4.397 4.120 -0.000 0.000 0.280 96 V C 0.538 176.659 176.094 0.045 0.000 1.021 96 V CA -0.919 61.370 62.300 -0.018 0.000 0.847 96 V CB 1.423 33.223 31.823 -0.038 0.000 0.990 96 V HN 0.697 nan 8.190 nan 0.000 0.444 97 E N 3.723 123.875 120.200 -0.081 0.000 2.415 97 E HA 0.139 4.489 4.350 -0.000 0.000 0.262 97 E C 0.342 177.056 176.600 0.189 0.000 1.038 97 E CA -0.468 55.992 56.400 0.100 0.000 0.921 97 E CB 0.601 30.349 29.700 0.080 0.000 0.950 97 E HN 0.746 nan 8.360 nan 0.000 0.438 98 K N 3.609 124.154 120.400 0.241 0.000 2.485 98 K HA 0.142 4.462 4.320 -0.000 0.000 0.277 98 K C -2.477 174.304 176.600 0.301 0.000 0.990 98 K CA -0.944 55.475 56.287 0.220 0.000 0.994 98 K CB 0.200 32.728 32.500 0.047 0.000 0.906 98 K HN 0.098 nan 8.250 nan 0.000 0.488 99 P HA 0.061 nan 4.420 nan 0.000 0.277 99 P C -0.344 177.187 177.300 0.385 0.000 1.240 99 P CA -0.662 62.589 63.100 0.251 0.000 0.798 99 P CB 0.396 32.205 31.700 0.182 0.000 0.979 100 F N 1.395 121.433 119.950 0.147 0.000 2.102 100 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 100 F C 0.651 176.545 175.800 0.157 0.000 1.105 100 F CA 1.490 59.560 58.000 0.117 0.000 1.239 100 F CB -0.043 39.003 39.000 0.077 0.000 0.991 100 F HN 0.251 nan 8.300 nan 0.000 0.474 101 C N -0.418 118.988 119.300 0.177 0.000 3.295 101 C HA 0.263 4.723 4.460 -0.000 0.000 0.370 101 C C 0.839 175.913 174.990 0.140 0.000 1.974 101 C CA -0.034 59.045 59.018 0.102 0.000 1.282 101 C CB 1.025 28.845 27.740 0.134 0.000 2.380 101 C HN 0.509 nan 8.230 nan 0.000 0.443 102 D N 0.008 120.476 120.400 0.112 0.000 2.422 102 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 102 D C 0.410 176.738 176.300 0.046 0.000 1.047 102 D CA 0.774 54.821 54.000 0.078 0.000 0.885 102 D CB -0.043 40.793 40.800 0.061 0.000 1.035 102 D HN 0.713 nan 8.370 nan 0.000 0.502 103 T N -2.349 112.219 114.554 0.023 0.000 2.906 103 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 103 T C 0.702 175.426 174.700 0.039 0.000 1.075 103 T CA -0.854 61.221 62.100 -0.042 0.000 1.005 103 T CB 2.239 70.951 68.868 -0.260 0.000 1.136 103 T HN -0.110 nan 8.240 nan 0.000 0.498 104 L N 1.121 122.369 121.223 0.042 0.000 2.017 104 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 104 L C 2.346 179.275 176.870 0.099 0.000 1.073 104 L CA 2.067 56.963 54.840 0.094 0.000 0.745 104 L CB -1.179 40.922 42.059 0.070 0.000 0.894 104 L HN 0.829 nan 8.230 nan 0.000 0.432 105 E N -0.797 119.412 120.200 0.014 0.000 2.070 105 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 105 E C 2.263 178.920 176.600 0.094 0.000 1.004 105 E CA 1.671 58.079 56.400 0.014 0.000 0.805 105 E CB -0.489 29.155 29.700 -0.093 0.000 0.744 105 E HN 0.548 nan 8.360 nan 0.000 0.451 106 H N -0.339 118.708 119.070 -0.039 0.000 2.387 106 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 106 H C 1.895 177.295 175.328 0.120 0.000 1.090 106 H CA 1.302 57.290 56.048 -0.100 0.000 1.332 106 H CB -0.558 28.913 29.762 -0.484 0.000 1.386 106 H HN 0.231 nan 8.280 nan 0.000 0.516 107 A N 0.958 123.975 122.820 0.328 0.000 1.898 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 107 A C 2.305 180.221 177.584 0.553 0.000 1.181 107 A CA 1.495 53.840 52.037 0.514 0.000 0.620 107 A CB -0.254 19.085 19.000 0.566 0.000 0.819 107 A HN 0.479 nan 8.150 nan 0.000 0.442 108 E N -0.527 119.908 120.200 0.392 0.000 2.051 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 108 E C 2.063 178.860 176.600 0.328 0.000 0.991 108 E CA 1.247 57.855 56.400 0.347 0.000 0.799 108 E CB -0.204 29.619 29.700 0.206 0.000 0.748 108 E HN 0.800 nan 8.360 nan 0.000 0.449 109 E N 0.665 121.030 120.200 0.275 0.000 2.085 109 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 109 E C 2.104 178.832 176.600 0.212 0.000 0.994 109 E CA 0.735 57.277 56.400 0.237 0.000 0.801 109 E CB 0.050 29.915 29.700 0.274 0.000 0.743 109 E HN 0.065 nan 8.360 nan 0.000 0.453 110 L N -0.008 121.344 121.223 0.216 0.000 2.042 110 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 110 L C 2.086 179.003 176.870 0.078 0.000 1.076 110 L CA 1.599 56.481 54.840 0.070 0.000 0.749 110 L CB -0.601 41.410 42.059 -0.080 0.000 0.893 110 L HN 0.201 nan 8.230 nan 0.000 0.432 111 F N -0.992 119.102 119.950 0.241 0.000 2.186 111 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 111 F C 2.392 178.258 175.800 0.109 0.000 1.090 111 F CA 1.053 59.158 58.000 0.175 0.000 1.307 111 F CB -0.944 38.139 39.000 0.139 0.000 1.019 111 F HN 0.092 nan 8.300 nan 0.000 0.489 112 A N 0.058 123.048 122.820 0.283 0.000 1.898 112 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 112 A C 2.219 179.875 177.584 0.120 0.000 1.181 112 A CA 1.341 53.482 52.037 0.174 0.000 0.620 112 A CB -1.065 18.023 19.000 0.147 0.000 0.819 112 A HN 0.374 nan 8.150 nan 0.000 0.442 113 L N -0.755 120.528 121.223 0.099 0.000 2.131 113 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 113 L C 2.747 179.642 176.870 0.042 0.000 1.092 113 L CA 0.945 55.815 54.840 0.049 0.000 0.759 113 L CB -0.618 41.450 42.059 0.014 0.000 0.903 113 L HN 0.504 nan 8.230 nan 0.000 0.435 114 G N -0.805 108.035 108.800 0.066 0.000 2.394 114 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.214 114 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.214 114 G C 1.463 176.408 174.900 0.076 0.000 1.176 114 G CA 0.615 45.753 45.100 0.062 0.000 0.786 114 G HN 0.284 nan 8.290 nan 0.000 0.533 115 Q N 0.507 120.371 119.800 0.107 0.000 2.077 115 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 115 Q C 2.287 178.320 176.000 0.055 0.000 0.989 115 Q CA 2.218 58.073 55.803 0.086 0.000 0.853 115 Q CB -0.386 28.409 28.738 0.096 0.000 0.907 115 Q HN 0.624 nan 8.270 nan 0.000 0.418 116 E N -0.817 119.414 120.200 0.051 0.000 2.077 116 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 116 E C 1.595 178.208 176.600 0.021 0.000 0.989 116 E CA 0.949 57.369 56.400 0.033 0.000 0.800 116 E CB 0.125 29.845 29.700 0.032 0.000 0.746 116 E HN 0.159 nan 8.360 nan 0.000 0.452 117 K N -0.770 119.641 120.400 0.019 0.000 2.432 117 K HA -0.018 4.302 4.320 -0.000 0.000 0.196 117 K C 1.145 177.750 176.600 0.008 0.000 1.038 117 K CA 0.844 57.135 56.287 0.007 0.000 0.986 117 K CB 0.430 32.929 32.500 -0.003 0.000 0.782 117 K HN 0.332 nan 8.250 nan 0.000 0.485 118 G N 1.416 110.227 108.800 0.018 0.000 2.136 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 118 G C 0.252 175.162 174.900 0.016 0.000 0.989 118 G CA 0.498 45.608 45.100 0.016 0.000 0.682 118 G HN 0.246 nan 8.290 nan 0.000 0.522 119 V N -2.846 117.080 119.914 0.021 0.000 3.096 119 V HA 0.913 5.033 4.120 -0.000 0.000 0.319 119 V C 0.679 176.798 176.094 0.041 0.000 1.103 119 V CA -1.207 61.105 62.300 0.020 0.000 1.016 119 V CB 2.098 33.924 31.823 0.006 0.000 1.090 119 V HN 0.557 nan 8.190 nan 0.000 0.449 120 V N 2.059 121.998 119.914 0.041 0.000 2.509 120 V HA 0.643 4.763 4.120 -0.000 0.000 0.284 120 V C 0.219 176.356 176.094 0.072 0.000 1.047 120 V CA -0.042 62.298 62.300 0.067 0.000 0.952 120 V CB 1.059 32.915 31.823 0.054 0.000 0.988 120 V HN 0.820 nan 8.190 nan 0.000 0.469 124 Y N 1.994 122.293 120.300 -0.001 0.000 2.531 124 Y HA 0.287 4.837 4.550 -0.000 0.000 0.347 124 Y C 0.071 175.836 175.900 -0.225 0.000 1.024 124 Y CA 0.478 58.391 58.100 -0.311 0.000 1.306 124 Y CB 0.695 39.013 38.460 -0.237 0.000 1.149 124 Y HN 0.081 nan 8.280 nan 0.000 0.527 125 Q N 6.237 125.721 119.800 -0.527 0.000 2.788 125 Q HA 0.106 4.446 4.340 -0.000 0.000 0.261 125 Q C 0.690 176.393 176.000 -0.496 0.000 1.029 125 Q CA -0.284 55.322 55.803 -0.329 0.000 0.848 125 Q CB 0.280 28.977 28.738 -0.069 0.000 1.185 125 Q HN 0.885 nan 8.270 nan 0.000 0.482 126 N N 0.482 118.599 118.700 -0.971 0.000 2.331 126 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 126 N C 0.881 176.169 175.510 -0.371 0.000 1.019 126 N CA 0.480 53.059 53.050 -0.784 0.000 0.881 126 N CB 0.213 37.915 38.487 -1.309 0.000 0.972 126 N HN 0.106 nan 8.380 nan 0.000 0.435 127 R N 1.004 121.212 120.500 -0.487 0.000 2.341 127 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 127 R C 1.556 177.695 176.300 -0.268 0.000 1.082 127 R CA 0.169 56.106 56.100 -0.272 0.000 1.017 127 R CB -0.557 29.518 30.300 -0.376 0.000 0.860 127 R HN 0.450 nan 8.270 nan 0.000 0.473 128 R N -0.255 120.007 120.500 -0.397 0.000 2.339 128 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 128 R C 0.207 176.125 176.300 -0.636 0.000 1.018 128 R CA 0.657 56.345 56.100 -0.687 0.000 1.036 128 R CB 0.086 29.944 30.300 -0.737 0.000 0.899 128 R HN 0.124 nan 8.270 nan 0.000 0.473 129 F N -0.051 119.999 119.950 0.167 0.000 2.805 129 F HA 0.241 4.768 4.527 -0.000 0.000 0.317 129 F C 0.040 175.956 175.800 0.195 0.000 1.146 129 F CA -1.003 57.128 58.000 0.219 0.000 1.265 129 F CB 0.332 39.452 39.000 0.200 0.000 0.992 129 F HN -0.253 nan 8.300 nan 0.000 0.511 130 D N 0.106 120.698 120.400 0.319 0.000 2.339 130 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 130 D C 1.467 177.887 176.300 0.199 0.000 1.115 130 D CA 0.420 54.561 54.000 0.235 0.000 0.917 130 D CB 1.656 42.607 40.800 0.251 0.000 1.192 130 D HN 0.323 nan 8.370 nan 0.000 0.428 131 G N 1.464 110.335 108.800 0.118 0.000 2.433 131 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 131 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 131 G C 1.044 176.006 174.900 0.103 0.000 1.186 131 G CA 0.874 46.028 45.100 0.091 0.000 0.779 131 G HN 0.596 nan 8.290 nan 0.000 0.543 132 D N 0.222 120.720 120.400 0.163 0.000 2.133 132 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 132 D C 2.122 178.475 176.300 0.088 0.000 0.997 132 D CA 1.403 55.532 54.000 0.216 0.000 0.840 132 D CB -0.831 40.179 40.800 0.350 0.000 0.947 132 D HN 0.425 nan 8.370 nan 0.000 0.452 133 Y N 1.599 121.917 120.300 0.030 0.000 2.145 133 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 133 Y C 2.407 178.137 175.900 -0.282 0.000 1.145 133 Y CA 1.148 59.091 58.100 -0.263 0.000 1.148 133 Y CB -0.479 37.987 38.460 0.010 0.000 0.981 133 Y HN -0.112 nan 8.280 nan 0.000 0.507 134 L N 0.175 121.263 121.223 -0.225 0.000 2.131 134 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 134 L C 1.913 178.590 176.870 -0.323 0.000 1.092 134 L CA 0.438 55.101 54.840 -0.295 0.000 0.759 134 L CB -1.153 40.880 42.059 -0.044 0.000 0.903 134 L HN 0.298 nan 8.230 nan 0.000 0.435 138 Q N 1.179 120.745 119.800 -0.391 0.000 2.084 138 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 138 Q C 1.603 177.428 176.000 -0.291 0.000 0.978 138 Q CA 2.019 57.648 55.803 -0.290 0.000 0.844 138 Q CB 0.174 28.774 28.738 -0.231 0.000 0.898 138 Q HN 0.251 nan 8.270 nan 0.000 0.426 139 V N 0.230 119.915 119.914 -0.381 0.000 2.343 139 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 139 V C 2.348 178.292 176.094 -0.250 0.000 1.051 139 V CA 1.440 63.550 62.300 -0.315 0.000 1.036 139 V CB -0.384 31.043 31.823 -0.660 0.000 0.654 139 V HN 0.247 nan 8.190 nan 0.000 0.451 140 V N 0.033 119.778 119.914 -0.280 0.000 2.295 140 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 140 V C 2.410 178.370 176.094 -0.224 0.000 1.049 140 V CA 2.173 64.349 62.300 -0.207 0.000 1.024 140 V CB -0.686 31.002 31.823 -0.224 0.000 0.648 140 V HN 0.631 nan 8.190 nan 0.000 0.447 141 E N -0.130 119.915 120.200 -0.259 0.000 2.110 141 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 141 E C 2.167 178.606 176.600 -0.267 0.000 0.988 141 E CA 1.205 57.461 56.400 -0.240 0.000 0.804 141 E CB -0.204 29.360 29.700 -0.227 0.000 0.745 141 E HN 0.664 nan 8.360 nan 0.000 0.458 142 Q N -0.378 119.220 119.800 -0.336 0.000 2.488 142 Q HA -0.016 4.324 4.340 -0.000 0.000 0.211 142 Q C 1.180 176.798 176.000 -0.637 0.000 0.967 142 Q CA 0.495 55.992 55.803 -0.510 0.000 0.926 142 Q CB 0.279 28.621 28.738 -0.659 0.000 0.992 142 Q HN 0.462 nan 8.270 nan 0.000 0.506 143 G N 0.377 108.923 108.800 -0.424 0.000 2.175 143 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 143 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 143 G C 0.426 175.141 174.900 -0.308 0.000 0.979 143 G CA 0.551 45.460 45.100 -0.318 0.000 0.663 143 G HN 0.362 nan 8.290 nan 0.000 0.533 144 F N 0.383 120.137 119.950 -0.326 0.000 2.087 144 F HA -0.093 4.434 4.527 0.000 0.000 0.299 144 F C 2.772 178.379 175.800 -0.321 0.000 1.100 144 F CA 1.987 59.651 58.000 -0.560 0.000 1.226 144 F CB -0.609 37.902 39.000 -0.815 0.000 0.983 144 F HN 0.295 nan 8.300 nan 0.000 0.479 145 L N -0.911 120.332 121.223 0.034 0.000 2.551 145 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 145 L C 1.738 178.647 176.870 0.066 0.000 1.153 145 L CA 0.389 55.282 54.840 0.088 0.000 0.851 145 L CB -1.477 40.647 42.059 0.108 0.000 0.959 145 L HN 0.402 nan 8.230 nan 0.000 0.451 146 G N 0.812 109.621 108.800 0.015 0.000 2.527 146 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.268 146 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.268 146 G C -0.088 174.823 174.900 0.019 0.000 1.175 146 G CA -0.329 44.778 45.100 0.011 0.000 0.962 146 G HN 0.328 nan 8.290 nan 0.000 0.560 147 E N 0.984 121.201 120.200 0.027 0.000 2.070 147 E HA 0.325 4.675 4.350 -0.000 0.000 0.282 147 E C 0.450 177.075 176.600 0.041 0.000 1.104 147 E CA -0.148 56.268 56.400 0.028 0.000 0.876 147 E CB 0.509 30.223 29.700 0.022 0.000 1.055 147 E HN 0.384 nan 8.360 nan 0.000 0.401 148 I N 3.629 124.223 120.570 0.040 0.000 2.598 148 I HA -0.131 4.039 4.170 -0.000 0.000 0.284 148 I C 1.368 177.478 176.117 -0.011 0.000 1.140 148 I CA 0.245 61.566 61.300 0.035 0.000 1.420 148 I CB 0.090 38.121 38.000 0.051 0.000 1.387 148 I HN 0.494 nan 8.210 nan 0.000 0.553 149 N N 4.265 122.980 118.700 0.025 0.000 2.250 149 N HA 0.110 4.850 4.740 -0.000 0.000 0.190 149 N C -0.092 175.418 175.510 0.001 0.000 1.116 149 N CA -0.210 52.849 53.050 0.015 0.000 0.881 149 N CB 0.674 39.191 38.487 0.050 0.000 1.006 149 N HN 0.706 nan 8.380 nan 0.000 0.491 150 E N -0.702 119.505 120.200 0.011 0.000 2.401 150 E HA 0.420 4.770 4.350 -0.000 0.000 0.283 150 E C -2.128 174.481 176.600 0.015 0.000 1.053 150 E CA -0.756 55.647 56.400 0.004 0.000 0.842 150 E CB 1.812 31.558 29.700 0.077 0.000 1.222 150 E HN -0.101 nan 8.360 nan 0.000 0.429 151 V N 2.735 122.650 119.914 0.001 0.000 2.686 151 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 151 V C -0.846 175.297 176.094 0.082 0.000 1.065 151 V CA -0.695 61.653 62.300 0.080 0.000 0.894 151 V CB 1.895 33.814 31.823 0.160 0.000 1.004 151 V HN 0.682 nan 8.190 nan 0.000 0.424 152 E N 1.898 122.152 120.200 0.089 0.000 2.187 152 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 152 E C -1.168 175.444 176.600 0.019 0.000 0.896 152 E CA -0.338 56.093 56.400 0.051 0.000 0.766 152 E CB 2.047 31.781 29.700 0.058 0.000 1.142 152 E HN 0.718 nan 8.360 nan 0.000 0.408 153 T N 3.599 118.114 114.554 -0.065 0.000 2.881 153 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 153 T C -1.347 173.203 174.700 -0.250 0.000 1.000 153 T CA -0.460 61.453 62.100 -0.312 0.000 0.978 153 T CB 0.683 69.364 68.868 -0.312 0.000 0.997 153 T HN 0.510 nan 8.240 nan 0.000 0.443 154 H N 3.218 122.006 119.070 -0.469 0.000 2.797 154 H HA 0.643 5.199 4.556 -0.000 0.000 0.362 154 H C -0.565 174.557 175.328 -0.343 0.000 1.183 154 H CA -1.089 54.721 56.048 -0.397 0.000 1.197 154 H CB 2.135 31.656 29.762 -0.401 0.000 1.835 154 H HN 0.465 nan 8.280 nan 0.000 0.567 155 I N 2.704 123.145 120.570 -0.215 0.000 2.646 155 I HA 0.029 4.199 4.170 -0.000 0.000 0.265 155 I C -1.262 174.593 176.117 -0.437 0.000 1.350 155 I CA -0.298 60.829 61.300 -0.288 0.000 0.990 155 I CB 1.039 38.932 38.000 -0.178 0.000 1.352 155 I HN 0.406 nan 8.210 nan 0.000 0.509 156 D N 3.702 123.851 120.400 -0.419 0.000 2.384 156 D HA 0.638 5.278 4.640 -0.000 0.000 0.250 156 D C -1.058 174.888 176.300 -0.590 0.000 1.029 156 D CA -0.146 53.628 54.000 -0.376 0.000 0.990 156 D CB 2.375 43.150 40.800 -0.043 0.000 1.175 156 D HN 0.100 nan 8.370 nan 0.000 0.532 157 Y N -0.821 119.422 120.300 -0.094 0.000 2.655 157 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 157 Y C -0.955 174.997 175.900 0.088 0.000 1.154 157 Y CA -1.098 56.980 58.100 -0.036 0.000 1.055 157 Y CB 1.434 39.796 38.460 -0.163 0.000 1.295 157 Y HN 0.250 nan 8.280 nan 0.000 0.465 158 Y N 2.091 122.523 120.300 0.220 0.000 2.837 158 Y HA 0.539 5.089 4.550 -0.000 0.000 0.356 158 Y C -0.639 175.358 175.900 0.161 0.000 1.035 158 Y CA -0.952 57.244 58.100 0.161 0.000 1.165 158 Y CB 0.291 38.818 38.460 0.113 0.000 1.147 158 Y HN 0.523 nan 8.280 nan 0.000 0.628 159 R N 4.499 124.908 120.500 -0.151 0.000 2.835 159 R HA 0.294 4.634 4.340 -0.000 0.000 0.290 159 R C -2.863 173.343 176.300 -0.156 0.000 1.410 159 R CA -1.768 54.262 56.100 -0.117 0.000 1.590 159 R CB 0.503 30.829 30.300 0.044 0.000 1.288 159 R HN 0.387 nan 8.270 nan 0.000 0.637 160 P HA 0.001 nan 4.420 nan 0.000 0.265 160 P C 0.816 178.055 177.300 -0.102 0.000 1.193 160 P CA 0.898 63.874 63.100 -0.206 0.000 0.765 160 P CB 0.863 32.404 31.700 -0.265 0.000 0.823 161 G N 2.484 111.251 108.800 -0.056 0.000 2.162 161 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 161 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 161 G C 1.146 176.020 174.900 -0.042 0.000 0.976 161 G CA 0.639 45.716 45.100 -0.039 0.000 0.655 161 G HN 0.607 nan 8.290 nan 0.000 0.533 162 S N -0.959 114.710 115.700 -0.052 0.000 2.436 162 S HA 0.377 4.847 4.470 -0.000 0.000 0.228 162 S C 0.916 175.468 174.600 -0.079 0.000 1.014 162 S CA 0.883 59.050 58.200 -0.055 0.000 0.950 162 S CB 0.220 63.397 63.200 -0.039 0.000 0.784 162 S HN 0.633 nan 8.310 nan 0.000 0.504 163 I N 2.544 123.048 120.570 -0.109 0.000 2.437 163 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 163 I C 0.321 176.399 176.117 -0.065 0.000 1.028 163 I CA -0.303 60.931 61.300 -0.109 0.000 1.142 163 I CB 1.898 39.779 38.000 -0.198 0.000 1.266 163 I HN 0.255 nan 8.210 nan 0.000 0.461 164 T N -0.375 114.154 114.554 -0.042 0.000 3.111 164 T HA 0.353 4.703 4.350 -0.000 0.000 0.284 164 T C 0.274 174.962 174.700 -0.020 0.000 0.983 164 T CA -0.300 61.784 62.100 -0.027 0.000 0.900 164 T CB 0.136 68.991 68.868 -0.022 0.000 1.132 164 T HN 0.336 nan 8.240 nan 0.000 0.531 165 E N 1.637 121.824 120.200 -0.022 0.000 2.212 165 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 165 E C -0.494 176.096 176.600 -0.017 0.000 0.902 165 E CA -0.674 55.715 56.400 -0.019 0.000 0.779 165 E CB 1.482 31.169 29.700 -0.021 0.000 1.172 165 E HN 0.348 nan 8.360 nan 0.000 0.409 166 Q N 0.631 120.421 119.800 -0.017 0.000 2.432 166 Q HA 0.468 4.808 4.340 -0.000 0.000 0.264 166 Q C 0.065 176.047 176.000 -0.030 0.000 1.035 166 Q CA 0.131 55.923 55.803 -0.018 0.000 0.908 166 Q CB 0.770 29.497 28.738 -0.019 0.000 1.280 166 Q HN 0.652 nan 8.270 nan 0.000 0.455 167 G N 0.953 109.730 108.800 -0.039 0.000 2.466 167 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 167 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 167 G C -2.909 171.931 174.900 -0.100 0.000 1.460 167 G CA -0.878 44.184 45.100 -0.064 0.000 0.791 167 G HN 0.477 nan 8.290 nan 0.000 0.505 168 P HA 0.208 nan 4.420 nan 0.000 0.277 168 P C 0.712 177.807 177.300 -0.341 0.000 1.276 168 P CA -0.379 62.580 63.100 -0.235 0.000 0.788 168 P CB 1.127 32.687 31.700 -0.234 0.000 1.114 169 K N 0.017 120.051 120.400 -0.610 0.000 2.097 169 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 169 K C 1.399 177.514 176.600 -0.808 0.000 1.049 169 K CA 1.478 57.184 56.287 -0.967 0.000 0.933 169 K CB -0.514 30.841 32.500 -1.908 0.000 0.717 169 K HN 0.154 nan 8.250 nan 0.000 0.442 170 E N 1.223 120.949 120.200 -0.790 0.000 2.267 170 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 170 E C 1.075 177.565 176.600 -0.183 0.000 0.998 170 E CA 1.043 57.115 56.400 -0.547 0.000 0.830 170 E CB -0.151 29.341 29.700 -0.347 0.000 0.751 170 E HN 0.403 nan 8.360 nan 0.000 0.491 171 N N -0.112 118.495 118.700 -0.155 0.000 2.336 171 N HA 0.075 4.815 4.740 -0.000 0.000 0.189 171 N C 0.505 176.031 175.510 0.026 0.000 1.113 171 N CA 0.588 53.611 53.050 -0.045 0.000 0.858 171 N CB 0.372 38.825 38.487 -0.056 0.000 0.970 171 N HN 0.123 nan 8.380 nan 0.000 0.471 172 G N -0.757 108.082 108.800 0.066 0.000 2.557 172 G HA2 0.239 4.199 3.960 -0.000 0.000 0.292 172 G HA3 0.239 4.199 3.960 -0.000 0.000 0.292 172 G C 0.730 175.792 174.900 0.268 0.000 1.237 172 G CA -0.368 44.843 45.100 0.184 0.000 0.978 172 G HN 0.065 nan 8.290 nan 0.000 0.498 173 S N -0.831 115.084 115.700 0.358 0.000 2.406 173 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 173 S C 1.815 176.680 174.600 0.440 0.000 1.020 173 S CA 0.581 59.060 58.200 0.465 0.000 0.965 173 S CB -0.296 63.279 63.200 0.626 0.000 0.798 173 S HN 0.471 nan 8.310 nan 0.000 0.488 174 F N 1.301 121.350 119.950 0.166 0.000 2.134 174 F HA -0.056 4.470 4.527 -0.000 0.000 0.299 174 F C 1.769 177.499 175.800 -0.118 0.000 1.097 174 F CA 0.955 58.777 58.000 -0.296 0.000 1.264 174 F CB -0.487 38.429 39.000 -0.139 0.000 1.001 174 F HN 0.171 nan 8.300 nan 0.000 0.479 175 Y N -0.426 119.831 120.300 -0.072 0.000 2.475 175 Y HA 0.140 4.690 4.550 -0.000 0.000 0.289 175 Y C 2.525 178.340 175.900 -0.142 0.000 1.121 175 Y CA 1.014 59.008 58.100 -0.176 0.000 1.257 175 Y CB -0.711 37.704 38.460 -0.075 0.000 1.026 175 Y HN 0.068 nan 8.280 nan 0.000 0.555 176 G N -1.073 107.794 108.800 0.111 0.000 2.459 176 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.213 176 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.213 176 G C 1.317 176.267 174.900 0.083 0.000 1.155 176 G CA 0.687 45.848 45.100 0.102 0.000 0.811 176 G HN 0.347 nan 8.290 nan 0.000 0.534 177 L N -0.445 120.854 121.223 0.127 0.000 2.653 177 L HA 0.306 4.646 4.340 -0.000 0.000 0.230 177 L C 2.872 179.779 176.870 0.061 0.000 1.055 177 L CA 0.573 55.528 54.840 0.192 0.000 0.880 177 L CB -0.166 42.104 42.059 0.352 0.000 1.195 177 L HN 0.187 nan 8.230 nan 0.000 0.492 178 G N 1.073 109.769 108.800 -0.174 0.000 2.442 178 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 178 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 178 G C 1.536 176.160 174.900 -0.459 0.000 1.141 178 G CA 1.010 45.810 45.100 -0.500 0.000 0.763 178 G HN 0.291 nan 8.290 nan 0.000 0.554 179 I N -0.201 120.048 120.570 -0.536 0.000 2.151 179 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 179 I C 2.595 178.521 176.117 -0.320 0.000 1.080 179 I CA 1.908 62.914 61.300 -0.491 0.000 1.339 179 I CB -0.109 37.567 38.000 -0.540 0.000 1.039 179 I HN 0.321 nan 8.210 nan 0.000 0.409 180 H N 0.285 119.253 119.070 -0.170 0.000 2.357 180 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 180 H C 1.038 176.282 175.328 -0.139 0.000 1.082 180 H CA 0.461 56.414 56.048 -0.158 0.000 1.342 180 H CB -0.103 29.576 29.762 -0.139 0.000 1.389 180 H HN 0.233 nan 8.280 nan 0.000 0.511 187 A N 0.659 123.488 122.820 0.015 0.000 2.066 187 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 187 A C 1.984 179.515 177.584 -0.087 0.000 1.157 187 A CA 1.433 53.450 52.037 -0.033 0.000 0.670 187 A CB -0.101 18.871 19.000 -0.048 0.000 0.804 187 A HN 0.347 nan 8.150 nan 0.000 0.453 188 L N -2.834 118.302 121.223 -0.145 0.000 2.253 188 L HA 0.342 4.682 4.340 -0.000 0.000 0.205 188 L C 1.218 177.710 176.870 -0.629 0.000 1.078 188 L CA 1.561 56.141 54.840 -0.433 0.000 0.805 188 L CB -0.145 41.542 42.059 -0.620 0.000 0.963 188 L HN 0.309 nan 8.230 nan 0.000 0.459 189 F N -0.504 119.374 119.950 -0.121 0.000 2.682 189 F HA 0.582 5.109 4.527 -0.000 0.000 0.308 189 F C 1.426 177.134 175.800 -0.154 0.000 1.093 189 F CA 0.190 58.017 58.000 -0.289 0.000 1.244 189 F CB -0.265 38.319 39.000 -0.693 0.000 1.052 189 F HN 0.125 nan 8.300 nan 0.000 0.573 190 G N 1.128 110.015 108.800 0.145 0.000 2.615 190 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 190 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 190 G C -0.402 174.703 174.900 0.343 0.000 1.339 190 G CA -0.762 44.453 45.100 0.191 0.000 0.884 190 G HN 0.325 nan 8.290 nan 0.000 0.559 191 R N 1.648 122.295 120.500 0.245 0.000 2.234 191 R HA 0.475 4.815 4.340 -0.000 0.000 0.324 191 R C -1.773 174.588 176.300 0.102 0.000 1.054 191 R CA -1.076 55.119 56.100 0.159 0.000 0.912 191 R CB 0.767 31.112 30.300 0.075 0.000 1.030 191 R HN 0.509 nan 8.270 nan 0.000 0.455 192 P HA 0.083 nan 4.420 nan 0.000 0.277 192 P C -0.651 176.497 177.300 -0.253 0.000 1.240 192 P CA -0.345 62.392 63.100 -0.606 0.000 0.798 192 P CB 1.104 32.293 31.700 -0.851 0.000 0.979 193 D N 0.910 121.183 120.400 -0.212 0.000 2.249 193 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 193 D C 0.605 176.811 176.300 -0.157 0.000 0.962 193 D CA 0.972 54.902 54.000 -0.116 0.000 0.860 193 D CB 0.432 41.198 40.800 -0.057 0.000 0.955 193 D HN 0.611 nan 8.370 nan 0.000 0.505 194 Q N -0.427 119.248 119.800 -0.209 0.000 2.462 194 Q HA 0.612 4.952 4.340 -0.000 0.000 0.285 194 Q C -1.734 174.152 176.000 -0.191 0.000 1.035 194 Q CA -1.030 54.596 55.803 -0.296 0.000 0.799 194 Q CB 2.593 31.003 28.738 -0.545 0.000 1.452 194 Q HN -0.115 nan 8.270 nan 0.000 0.404 195 V N 1.034 120.835 119.914 -0.188 0.000 2.760 195 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 195 V C -0.605 175.263 176.094 -0.376 0.000 1.077 195 V CA -0.429 61.719 62.300 -0.254 0.000 0.910 195 V CB 2.210 33.843 31.823 -0.317 0.000 1.008 195 V HN 0.991 nan 8.190 nan 0.000 0.424 196 T N 0.956 115.289 114.554 -0.368 0.000 2.855 196 T HA 0.807 5.157 4.350 -0.000 0.000 0.281 196 T C -1.145 173.294 174.700 -0.437 0.000 1.007 196 T CA -0.568 61.369 62.100 -0.272 0.000 1.009 196 T CB 1.263 70.095 68.868 -0.060 0.000 0.983 196 T HN 0.383 nan 8.240 nan 0.000 0.455 197 Y N 0.555 120.810 120.300 -0.075 0.000 2.446 197 Y HA 0.600 5.150 4.550 -0.000 0.000 0.345 197 Y C -0.227 175.604 175.900 -0.114 0.000 0.984 197 Y CA -1.151 56.852 58.100 -0.162 0.000 1.058 197 Y CB 2.136 40.426 38.460 -0.284 0.000 1.220 197 Y HN 0.735 nan 8.280 nan 0.000 0.455 198 D N 3.074 123.514 120.400 0.067 0.000 2.429 198 D HA 0.362 5.002 4.640 -0.000 0.000 0.255 198 D C -1.464 174.914 176.300 0.131 0.000 1.257 198 D CA -0.008 54.045 54.000 0.089 0.000 0.890 198 D CB 0.136 41.019 40.800 0.138 0.000 1.267 198 D HN 0.503 nan 8.370 nan 0.000 0.521 199 I N 3.899 124.476 120.570 0.013 0.000 2.406 199 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 199 I C 0.385 176.536 176.117 0.058 0.000 0.999 199 I CA -0.626 60.682 61.300 0.015 0.000 1.124 199 I CB 1.350 39.164 38.000 -0.310 0.000 1.289 199 I HN 0.305 nan 8.210 nan 0.000 0.441 200 R N 3.578 124.180 120.500 0.169 0.000 2.888 200 R HA 0.343 4.683 4.340 -0.000 0.000 0.277 200 R C -1.819 174.572 176.300 0.151 0.000 0.981 200 R CA -1.002 55.163 56.100 0.109 0.000 0.841 200 R CB 0.932 31.244 30.300 0.020 0.000 1.405 200 R HN 0.453 nan 8.270 nan 0.000 0.472 201 N N 0.954 119.704 118.700 0.083 0.000 2.479 201 N HA 0.077 4.817 4.740 -0.000 0.000 0.261 201 N C -0.736 174.788 175.510 0.023 0.000 0.979 201 N CA -0.436 52.660 53.050 0.078 0.000 0.930 201 N CB 1.179 39.697 38.487 0.052 0.000 1.172 201 N HN 0.657 nan 8.380 nan 0.000 0.499 202 N N 2.715 121.425 118.700 0.016 0.000 2.501 202 N HA -0.026 4.714 4.740 -0.000 0.000 0.195 202 N C 0.237 175.744 175.510 -0.006 0.000 1.213 202 N CA 0.600 53.625 53.050 -0.041 0.000 0.864 202 N CB 0.290 38.719 38.487 -0.098 0.000 0.999 202 N HN 0.645 nan 8.380 nan 0.000 0.454 203 E N -0.868 119.337 120.200 0.008 0.000 2.520 203 E HA 0.206 4.556 4.350 -0.000 0.000 0.201 203 E C -0.642 175.958 176.600 -0.000 0.000 0.894 203 E CA 0.145 56.548 56.400 0.006 0.000 1.161 203 E CB 0.916 30.619 29.700 0.006 0.000 1.137 203 E HN 0.047 nan 8.360 nan 0.000 0.510 204 V N 2.145 122.059 119.914 0.000 0.000 2.325 204 V HA 0.093 4.213 4.120 -0.000 0.000 0.280 204 V C 0.990 177.086 176.094 0.003 0.000 1.016 204 V CA -0.105 62.194 62.300 -0.001 0.000 0.818 204 V CB 1.193 33.013 31.823 -0.005 0.000 1.019 204 V HN 0.182 nan 8.190 nan 0.000 0.434 205 S N 3.804 119.505 115.700 0.001 0.000 2.406 205 S HA -0.262 4.208 4.470 -0.000 0.000 0.242 205 S C 1.912 176.518 174.600 0.009 0.000 1.079 205 S CA 2.682 60.883 58.200 0.002 0.000 1.133 205 S CB 0.045 63.244 63.200 -0.002 0.000 1.005 205 S HN 0.958 nan 8.310 nan 0.000 0.443 206 E N 1.169 121.373 120.200 0.006 0.000 2.478 206 E HA 0.281 4.631 4.350 -0.000 0.000 0.194 206 E C 0.657 177.263 176.600 0.010 0.000 1.045 206 E CA 0.558 56.962 56.400 0.008 0.000 0.868 206 E CB -0.521 29.180 29.700 0.002 0.000 0.885 206 E HN 0.537 nan 8.360 nan 0.000 0.505 207 A N 1.506 124.332 122.820 0.010 0.000 2.346 207 A HA 0.319 4.639 4.320 -0.000 0.000 0.252 207 A C 0.369 177.969 177.584 0.027 0.000 1.089 207 A CA -0.209 51.833 52.037 0.008 0.000 0.797 207 A CB 0.665 19.664 19.000 -0.001 0.000 1.047 207 A HN 0.129 nan 8.150 nan 0.000 0.494 208 V N 1.493 121.421 119.914 0.023 0.000 3.139 208 V HA 0.057 4.177 4.120 -0.000 0.000 0.307 208 V C 0.438 176.585 176.094 0.088 0.000 1.095 208 V CA 0.245 62.576 62.300 0.051 0.000 1.160 208 V CB 0.540 32.377 31.823 0.023 0.000 1.003 208 V HN 1.033 nan 8.190 nan 0.000 0.489 209 D N 4.896 125.394 120.400 0.164 0.000 2.425 209 D HA -0.012 4.628 4.640 -0.000 0.000 0.247 209 D C -0.146 176.280 176.300 0.210 0.000 1.147 209 D CA -0.228 53.900 54.000 0.212 0.000 0.879 209 D CB 0.584 41.567 40.800 0.304 0.000 1.179 209 D HN 0.744 nan 8.370 nan 0.000 0.456 210 N N 2.041 120.859 118.700 0.197 0.000 2.365 210 N HA 0.069 4.809 4.740 -0.000 0.000 0.257 210 N C -1.284 174.466 175.510 0.400 0.000 1.287 210 N CA -0.644 52.496 53.050 0.150 0.000 0.882 210 N CB -0.105 38.285 38.487 -0.161 0.000 1.250 210 N HN 0.621 nan 8.380 nan 0.000 0.507 211 Y N 0.716 121.162 120.300 0.243 0.000 2.474 211 Y HA 0.545 5.095 4.550 -0.000 0.000 0.326 211 Y C -2.217 173.797 175.900 0.190 0.000 1.160 211 Y CA -1.388 56.798 58.100 0.143 0.000 1.056 211 Y CB 1.105 39.614 38.460 0.082 0.000 1.330 211 Y HN 0.017 nan 8.280 nan 0.000 0.447 212 F N 3.187 122.898 119.950 -0.398 0.000 2.665 212 F HA 0.609 5.136 4.527 -0.000 0.000 0.308 212 F C -2.169 173.353 175.800 -0.463 0.000 1.112 212 F CA -0.893 56.971 58.000 -0.225 0.000 0.972 212 F CB 1.913 40.840 39.000 -0.120 0.000 1.295 212 F HN 0.357 nan 8.300 nan 0.000 0.440 213 D N 3.031 123.410 120.400 -0.035 0.000 2.330 213 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 213 D C -1.807 174.504 176.300 0.019 0.000 1.306 213 D CA -0.053 53.890 54.000 -0.095 0.000 0.956 213 D CB 1.962 42.767 40.800 0.009 0.000 1.261 213 D HN 0.502 nan 8.370 nan 0.000 0.544 214 V N 3.163 123.111 119.914 0.056 0.000 2.459 214 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 214 V C -0.143 175.902 176.094 -0.081 0.000 1.029 214 V CA -0.806 61.470 62.300 -0.041 0.000 0.874 214 V CB 1.953 33.782 31.823 0.010 0.000 0.985 214 V HN 0.355 nan 8.190 nan 0.000 0.438 215 D N 4.472 124.773 120.400 -0.164 0.000 2.217 215 D HA 0.494 5.133 4.640 -0.000 0.000 0.243 215 D C -0.531 175.620 176.300 -0.249 0.000 1.054 215 D CA -0.180 53.695 54.000 -0.208 0.000 0.838 215 D CB 2.340 42.992 40.800 -0.246 0.000 1.162 215 D HN 0.327 nan 8.370 nan 0.000 0.472 216 L N 3.358 124.436 121.223 -0.241 0.000 2.277 216 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 216 L C 0.247 176.885 176.870 -0.388 0.000 1.028 216 L CA -0.607 54.079 54.840 -0.255 0.000 0.835 216 L CB 0.792 42.779 42.059 -0.121 0.000 1.215 216 L HN 0.230 nan 8.230 nan 0.000 0.425 217 H N 3.656 122.525 119.070 -0.336 0.000 2.620 217 H HA 0.226 4.782 4.556 0.000 0.000 0.313 217 H C -1.107 173.965 175.328 -0.426 0.000 1.075 217 H CA -0.088 55.798 56.048 -0.270 0.000 1.397 217 H CB 1.144 30.789 29.762 -0.195 0.000 1.446 217 H HN 0.380 nan 8.280 nan 0.000 0.493 218 Y N 1.829 122.143 120.300 0.023 0.000 2.575 218 Y HA 0.282 4.832 4.550 -0.000 0.000 0.326 218 Y C 1.265 177.177 175.900 0.021 0.000 0.979 218 Y CA 0.225 58.329 58.100 0.006 0.000 1.286 218 Y CB 1.142 39.576 38.460 -0.044 0.000 1.093 218 Y HN 1.071 nan 8.280 nan 0.000 0.501 219 G N 1.769 110.635 108.800 0.109 0.000 2.574 219 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.286 219 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.286 219 G C 1.034 175.983 174.900 0.080 0.000 1.212 219 G CA 0.707 45.854 45.100 0.079 0.000 0.979 219 G HN 0.935 nan 8.290 nan 0.000 0.557 220 S N -1.326 114.416 115.700 0.070 0.000 2.549 220 S HA 0.308 4.778 4.470 -0.000 0.000 0.225 220 S C 1.666 176.308 174.600 0.070 0.000 1.039 220 S CA 1.061 59.301 58.200 0.068 0.000 0.942 220 S CB 0.654 63.877 63.200 0.038 0.000 0.881 220 S HN 0.534 nan 8.310 nan 0.000 0.503 221 K N 0.830 121.267 120.400 0.061 0.000 2.167 221 K HA 0.395 4.715 4.320 -0.000 0.000 0.203 221 K C 0.206 176.825 176.600 0.031 0.000 1.052 221 K CA 0.433 56.745 56.287 0.043 0.000 0.956 221 K CB -0.112 32.407 32.500 0.033 0.000 0.735 221 K HN 0.455 nan 8.250 nan 0.000 0.451 222 L N -0.246 121.002 121.223 0.042 0.000 2.381 222 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 222 L C -1.549 175.342 176.870 0.034 0.000 0.997 222 L CA -0.504 54.328 54.840 -0.012 0.000 0.818 222 L CB 1.867 43.843 42.059 -0.137 0.000 1.310 222 L HN -0.121 nan 8.230 nan 0.000 0.416 223 K N 3.374 123.739 120.400 -0.058 0.000 2.501 223 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 223 K C -2.127 174.402 176.600 -0.118 0.000 0.934 223 K CA -0.690 55.515 56.287 -0.137 0.000 0.797 223 K CB 2.238 34.578 32.500 -0.265 0.000 1.270 223 K HN 0.485 nan 8.250 nan 0.000 0.431 224 V N 3.898 123.766 119.914 -0.077 0.000 2.448 224 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 224 V C -0.656 175.413 176.094 -0.041 0.000 1.025 224 V CA -0.780 61.510 62.300 -0.018 0.000 0.859 224 V CB 1.568 33.456 31.823 0.109 0.000 0.988 224 V HN 0.707 nan 8.190 nan 0.000 0.431 225 K N 4.385 124.767 120.400 -0.030 0.000 2.307 225 K HA 0.688 5.008 4.320 -0.000 0.000 0.263 225 K C -0.827 175.741 176.600 -0.053 0.000 0.973 225 K CA -0.525 55.728 56.287 -0.056 0.000 0.846 225 K CB 1.780 34.236 32.500 -0.073 0.000 1.100 225 K HN 0.623 nan 8.250 nan 0.000 0.438 226 V N 1.108 121.017 119.914 -0.009 0.000 2.435 226 V HA 0.640 4.760 4.120 -0.000 0.000 0.290 226 V C -0.746 175.315 176.094 -0.056 0.000 1.030 226 V CA -0.700 61.629 62.300 0.048 0.000 0.881 226 V CB 1.235 33.203 31.823 0.243 0.000 0.983 226 V HN 0.833 nan 8.190 nan 0.000 0.445 227 K N 2.456 122.578 120.400 -0.464 0.000 2.523 227 K HA 0.772 5.092 4.320 -0.000 0.000 0.257 227 K C -1.215 174.636 176.600 -1.249 0.000 0.932 227 K CA -0.365 55.302 56.287 -1.033 0.000 0.812 227 K CB 2.658 34.416 32.500 -1.237 0.000 1.326 227 K HN 0.927 nan 8.250 nan 0.000 0.433 228 T N 2.036 115.663 114.554 -1.545 0.000 2.993 228 T HA 0.386 4.736 4.350 -0.000 0.000 0.312 228 T C -1.798 172.443 174.700 -0.764 0.000 1.115 228 T CA -0.826 60.670 62.100 -1.006 0.000 1.027 228 T CB 1.223 69.575 68.868 -0.860 0.000 1.116 228 T HN 0.582 nan 8.240 nan 0.000 0.464 229 N N 0.542 119.052 118.700 -0.317 0.000 2.369 229 N HA 0.276 5.016 4.740 -0.000 0.000 0.287 229 N C -0.766 174.819 175.510 0.125 0.000 1.067 229 N CA -0.449 52.616 53.050 0.026 0.000 0.888 229 N CB 1.484 40.057 38.487 0.143 0.000 1.616 229 N HN 0.605 nan 8.380 nan 0.000 0.482 230 H N 0.376 119.561 119.070 0.192 0.000 2.524 230 H HA 0.372 4.928 4.556 -0.000 0.000 0.280 230 H C -0.240 175.157 175.328 0.116 0.000 1.018 230 H CA 0.362 56.525 56.048 0.192 0.000 1.165 230 H CB 0.587 30.430 29.762 0.136 0.000 1.411 230 H HN 0.271 nan 8.280 nan 0.000 0.569 231 S N 0.791 116.631 115.700 0.233 0.000 2.204 231 S HA 0.290 4.760 4.470 -0.000 0.000 0.178 231 S C -0.826 173.966 174.600 0.319 0.000 1.493 231 S CA -0.479 57.839 58.200 0.195 0.000 1.266 231 S CB 0.672 63.963 63.200 0.152 0.000 1.232 231 S HN -0.061 nan 8.310 nan 0.000 0.406 232 V N 2.095 122.234 119.914 0.375 0.000 2.380 232 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 232 V C 0.907 177.174 176.094 0.288 0.000 1.015 232 V CA -0.483 61.997 62.300 0.301 0.000 0.834 232 V CB 1.125 33.102 31.823 0.257 0.000 1.009 232 V HN 0.622 nan 8.190 nan 0.000 0.428 233 A N 3.445 126.339 122.820 0.123 0.000 1.935 233 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 233 A C 1.363 178.900 177.584 -0.079 0.000 1.178 233 A CA 0.910 52.858 52.037 -0.149 0.000 0.640 233 A CB 0.101 18.888 19.000 -0.355 0.000 0.825 233 A HN 0.648 nan 8.150 nan 0.000 0.447 234 S N 1.168 116.832 115.700 -0.060 0.000 2.520 234 S HA 0.533 5.003 4.470 -0.000 0.000 0.324 234 S C -2.782 171.776 174.600 -0.071 0.000 1.069 234 S CA -1.696 56.465 58.200 -0.065 0.000 1.121 234 S CB 0.230 63.376 63.200 -0.090 0.000 0.971 234 S HN 0.159 nan 8.310 nan 0.000 0.463 235 P HA 0.044 nan 4.420 nan 0.000 0.264 235 P C -0.841 176.477 177.300 0.029 0.000 1.179 235 P CA 0.206 63.332 63.100 0.044 0.000 0.763 235 P CB 0.168 31.925 31.700 0.094 0.000 0.806 236 Y N 2.743 122.956 120.300 -0.145 0.000 2.340 236 Y HA 0.323 4.873 4.550 -0.000 0.000 0.327 236 Y C -1.506 174.136 175.900 -0.430 0.000 1.321 236 Y CA -2.043 55.873 58.100 -0.306 0.000 1.433 236 Y CB -0.597 37.410 38.460 -0.754 0.000 1.373 236 Y HN 0.348 nan 8.280 nan 0.000 0.538 237 P HA 0.099 nan 4.420 nan 0.000 0.272 237 P C 0.180 177.170 177.300 -0.516 0.000 1.223 237 P CA -0.155 62.351 63.100 -0.990 0.000 0.784 237 P CB 0.808 31.985 31.700 -0.871 0.000 0.923 238 R N 1.390 121.653 120.500 -0.396 0.000 2.115 238 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 238 R C -0.190 175.857 176.300 -0.421 0.000 1.100 238 R CA 1.488 57.416 56.100 -0.286 0.000 0.980 238 R CB -0.312 29.918 30.300 -0.116 0.000 0.875 238 R HN 0.405 nan 8.270 nan 0.000 0.445 239 F N -0.914 118.931 119.950 -0.174 0.000 2.581 239 F HA 0.500 5.027 4.527 -0.000 0.000 0.311 239 F C -0.775 174.914 175.800 -0.184 0.000 1.113 239 F CA -0.941 57.006 58.000 -0.088 0.000 0.935 239 F CB 1.875 40.892 39.000 0.027 0.000 1.232 239 F HN -0.274 nan 8.300 nan 0.000 0.445 240 I N 3.891 124.506 120.570 0.074 0.000 2.499 240 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 240 I C -1.394 174.692 176.117 -0.052 0.000 1.048 240 I CA -0.947 60.298 61.300 -0.091 0.000 1.062 240 I CB 2.149 40.070 38.000 -0.132 0.000 1.238 240 I HN 0.168 nan 8.210 nan 0.000 0.426 241 V N 5.143 124.971 119.914 -0.142 0.000 2.686 241 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 241 V C -0.932 175.054 176.094 -0.179 0.000 1.065 241 V CA -0.663 61.611 62.300 -0.043 0.000 0.894 241 V CB 2.079 34.004 31.823 0.171 0.000 1.004 241 V HN 0.596 nan 8.190 nan 0.000 0.424 242 H N 2.461 121.607 119.070 0.128 0.000 2.589 242 H HA 0.779 5.335 4.556 -0.000 0.000 0.351 242 H C 0.169 175.553 175.328 0.094 0.000 1.074 242 H CA -0.139 55.979 56.048 0.117 0.000 1.203 242 H CB 2.450 32.269 29.762 0.095 0.000 1.558 242 H HN 0.899 nan 8.280 nan 0.000 0.522 243 G N -0.017 108.925 108.800 0.236 0.000 3.015 243 G HA2 0.292 4.252 3.960 -0.000 0.000 0.281 243 G HA3 0.292 4.252 3.960 -0.000 0.000 0.281 243 G C 0.721 175.703 174.900 0.138 0.000 1.386 243 G CA -0.199 44.990 45.100 0.149 0.000 0.959 243 G HN 0.481 nan 8.290 nan 0.000 0.522 244 S N -0.520 115.237 115.700 0.095 0.000 2.419 244 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 244 S C 1.286 175.937 174.600 0.085 0.000 1.016 244 S CA 1.360 59.607 58.200 0.079 0.000 0.974 244 S CB -0.067 63.163 63.200 0.050 0.000 0.786 244 S HN 0.420 nan 8.310 nan 0.000 0.492 245 N N 1.294 120.051 118.700 0.095 0.000 2.205 245 N HA 0.389 5.129 4.740 -0.000 0.000 0.201 245 N C 0.592 176.202 175.510 0.167 0.000 1.128 245 N CA 0.712 53.812 53.050 0.084 0.000 0.867 245 N CB 1.311 39.847 38.487 0.082 0.000 0.996 245 N HN 0.609 nan 8.380 nan 0.000 0.503 246 G N -1.087 107.858 108.800 0.241 0.000 2.340 246 G HA2 0.445 4.405 3.960 -0.000 0.000 0.299 246 G HA3 0.445 4.405 3.960 -0.000 0.000 0.299 246 G C -1.669 173.443 174.900 0.354 0.000 1.291 246 G CA -0.322 44.992 45.100 0.357 0.000 0.841 246 G HN -0.022 nan 8.290 nan 0.000 0.500 247 S N -1.218 114.709 115.700 0.380 0.000 2.595 247 S HA 0.805 5.275 4.470 -0.000 0.000 0.281 247 S C -1.892 172.902 174.600 0.324 0.000 1.117 247 S CA -0.464 57.950 58.200 0.356 0.000 0.873 247 S CB 2.082 65.540 63.200 0.429 0.000 1.108 247 S HN 1.049 nan 8.310 nan 0.000 0.477 248 F N 2.723 122.699 119.950 0.044 0.000 2.562 248 F HA 0.666 5.193 4.527 -0.000 0.000 0.319 248 F C -1.917 173.882 175.800 -0.003 0.000 1.154 248 F CA -0.962 57.054 58.000 0.027 0.000 0.931 248 F CB 0.768 39.771 39.000 0.005 0.000 1.198 248 F HN 0.348 nan 8.300 nan 0.000 0.444 249 I N 6.304 126.521 120.570 -0.588 0.000 2.466 249 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 249 I C -0.849 174.866 176.117 -0.670 0.000 1.026 249 I CA -0.845 60.162 61.300 -0.489 0.000 1.078 249 I CB 1.687 39.594 38.000 -0.155 0.000 1.249 249 I HN 0.457 nan 8.210 nan 0.000 0.429 250 K N 6.311 126.383 120.400 -0.548 0.000 2.507 250 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 250 K C -1.752 174.731 176.600 -0.195 0.000 0.943 250 K CA -0.582 55.521 56.287 -0.306 0.000 0.808 250 K CB 1.569 33.940 32.500 -0.216 0.000 1.142 250 K HN 0.385 nan 8.250 nan 0.000 0.426 251 Y N 0.376 120.678 120.300 0.003 0.000 2.419 251 Y HA 0.529 5.079 4.550 0.000 0.000 0.328 251 Y C 0.893 176.734 175.900 -0.098 0.000 1.162 251 Y CA 0.259 58.363 58.100 0.007 0.000 1.174 251 Y CB 2.121 40.646 38.460 0.108 0.000 1.228 251 Y HN 0.820 nan 8.280 nan 0.000 0.473 252 G N 2.181 110.866 108.800 -0.190 0.000 3.172 252 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 252 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 252 G C -0.828 173.911 174.900 -0.268 0.000 1.009 252 G CA -0.551 44.167 45.100 -0.637 0.000 0.787 252 G HN 0.797 nan 8.290 nan 0.000 0.559 253 E N 2.079 122.149 120.200 -0.217 0.000 2.283 253 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 253 E C 0.013 176.592 176.600 -0.035 0.000 1.045 253 E CA -0.785 55.571 56.400 -0.073 0.000 0.884 253 E CB 1.490 31.157 29.700 -0.055 0.000 1.106 253 E HN 0.472 nan 8.360 nan 0.000 0.408 254 D N 1.352 121.768 120.400 0.027 0.000 2.533 254 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 254 D C 0.139 176.437 176.300 -0.003 0.000 1.137 254 D CA 0.271 54.281 54.000 0.016 0.000 0.867 254 D CB 0.987 41.814 40.800 0.045 0.000 1.170 254 D HN 0.410 nan 8.370 nan 0.000 0.474 255 Q N 2.541 122.310 119.800 -0.051 0.000 2.319 255 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 255 Q C 1.569 177.505 176.000 -0.106 0.000 0.896 255 Q CA 0.195 55.968 55.803 -0.051 0.000 0.942 255 Q CB 0.349 29.058 28.738 -0.047 0.000 1.083 255 Q HN 0.644 nan 8.270 nan 0.000 0.510 256 Q N 0.641 120.333 119.800 -0.180 0.000 2.077 256 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 256 Q C 1.831 177.922 176.000 0.151 0.000 0.989 256 Q CA 1.687 57.370 55.803 -0.200 0.000 0.853 256 Q CB 0.013 28.608 28.738 -0.237 0.000 0.907 256 Q HN 0.452 nan 8.270 nan 0.000 0.418 257 E N 0.444 120.801 120.200 0.260 0.000 2.031 257 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 257 E C 1.764 178.493 176.600 0.216 0.000 0.994 257 E CA 0.960 57.570 56.400 0.350 0.000 0.800 257 E CB 0.098 30.037 29.700 0.398 0.000 0.752 257 E HN 0.309 nan 8.360 nan 0.000 0.447 258 N N 1.178 119.969 118.700 0.152 0.000 2.104 258 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 258 N C 1.404 176.977 175.510 0.105 0.000 1.024 258 N CA 1.405 54.525 53.050 0.117 0.000 0.853 258 N CB -0.402 38.139 38.487 0.090 0.000 1.008 258 N HN 0.248 nan 8.380 nan 0.000 0.424 259 D N 0.741 121.196 120.400 0.092 0.000 2.144 259 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 259 D C 2.166 178.578 176.300 0.186 0.000 0.984 259 D CA 0.442 54.516 54.000 0.123 0.000 0.834 259 D CB -0.199 40.649 40.800 0.079 0.000 0.955 259 D HN 0.256 nan 8.370 nan 0.000 0.465 260 L N 0.303 121.653 121.223 0.212 0.000 2.072 260 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 260 L C 2.034 178.951 176.870 0.079 0.000 1.079 260 L CA 0.932 55.866 54.840 0.157 0.000 0.752 260 L CB -0.154 42.002 42.059 0.162 0.000 0.906 260 L HN -0.115 nan 8.230 nan 0.000 0.436 261 K N 0.027 120.480 120.400 0.087 0.000 2.555 261 K HA 0.032 4.352 4.320 -0.000 0.000 0.193 261 K C 1.215 177.851 176.600 0.059 0.000 1.032 261 K CA 0.599 56.925 56.287 0.065 0.000 1.004 261 K CB 0.099 32.651 32.500 0.087 0.000 0.804 261 K HN 0.257 nan 8.250 nan 0.000 0.496 262 A N -0.430 122.430 122.820 0.067 0.000 2.508 262 A HA 0.365 4.685 4.320 -0.000 0.000 0.250 262 A C 1.104 178.717 177.584 0.048 0.000 1.208 262 A CA 0.352 52.423 52.037 0.057 0.000 0.960 262 A CB 0.452 19.492 19.000 0.066 0.000 1.099 262 A HN 0.275 nan 8.150 nan 0.000 0.542 263 G N -0.380 108.447 108.800 0.044 0.000 2.175 263 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 263 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 263 G C 0.237 175.153 174.900 0.028 0.000 0.982 263 G CA 0.319 45.433 45.100 0.024 0.000 0.641 263 G HN 0.456 nan 8.290 nan 0.000 0.527 267 D N 1.622 121.741 120.400 -0.468 0.000 2.144 267 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 267 D C 0.981 177.199 176.300 -0.137 0.000 0.984 267 D CA 1.027 54.892 54.000 -0.226 0.000 0.834 267 D CB -0.432 40.264 40.800 -0.173 0.000 0.955 267 D HN 0.348 nan 8.370 nan 0.000 0.465 268 A N 2.737 125.470 122.820 -0.144 0.000 2.587 268 A HA 0.148 4.468 4.320 -0.000 0.000 0.235 268 A C -1.922 175.698 177.584 0.061 0.000 1.044 268 A CA -0.652 51.374 52.037 -0.018 0.000 0.754 268 A CB -0.357 18.664 19.000 0.034 0.000 0.968 268 A HN 0.233 nan 8.150 nan 0.000 0.509 269 P HA 0.296 nan 4.420 nan 0.000 0.275 269 P C 0.801 178.166 177.300 0.108 0.000 1.227 269 P CA 1.126 64.271 63.100 0.075 0.000 0.781 269 P CB 1.028 32.756 31.700 0.048 0.000 0.906 270 G N 1.985 110.856 108.800 0.118 0.000 2.176 270 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 270 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 270 G C -0.058 174.923 174.900 0.136 0.000 0.979 270 G CA -0.276 44.890 45.100 0.110 0.000 0.641 270 G HN 0.537 nan 8.290 nan 0.000 0.530 271 F N 1.609 121.575 119.950 0.028 0.000 2.563 271 F HA 0.398 4.925 4.527 -0.000 0.000 0.363 271 F C 1.671 177.496 175.800 0.041 0.000 1.123 271 F CA 1.689 59.704 58.000 0.026 0.000 1.307 271 F CB 0.726 39.727 39.000 0.002 0.000 1.115 271 F HN 1.093 nan 8.300 nan 0.000 0.592 272 G N 3.189 111.622 108.800 -0.611 0.000 2.196 272 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 272 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 272 G C 0.203 175.045 174.900 -0.097 0.000 0.975 272 G CA 0.440 45.336 45.100 -0.340 0.000 0.648 272 G HN 0.687 nan 8.290 nan 0.000 0.538 273 E N 0.364 120.542 120.200 -0.037 0.000 2.343 273 E HA 0.444 4.793 4.350 -0.000 0.000 0.269 273 E C -0.360 176.282 176.600 0.069 0.000 1.047 273 E CA -0.545 55.881 56.400 0.044 0.000 0.874 273 E CB 0.763 30.508 29.700 0.075 0.000 1.033 273 E HN 0.230 nan 8.360 nan 0.000 0.409 274 D N 0.337 120.823 120.400 0.142 0.000 2.229 274 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 274 D C -0.963 175.513 176.300 0.295 0.000 1.027 274 D CA -0.421 53.711 54.000 0.220 0.000 0.923 274 D CB 1.164 42.108 40.800 0.241 0.000 1.174 274 D HN 0.152 nan 8.370 nan 0.000 0.443 275 S N 2.831 118.699 115.700 0.280 0.000 2.528 275 S HA 0.332 4.802 4.470 -0.000 0.000 0.277 275 S C -2.143 172.486 174.600 0.048 0.000 1.297 275 S CA -0.951 57.332 58.200 0.138 0.000 1.052 275 S CB 1.098 64.353 63.200 0.091 0.000 0.917 275 S HN 0.414 nan 8.310 nan 0.000 0.492 279 Y N 1.925 122.330 120.300 0.175 0.000 2.717 279 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 279 Y C 1.433 177.420 175.900 0.146 0.000 1.217 279 Y CA 0.480 58.670 58.100 0.150 0.000 1.506 279 Y CB 0.199 38.721 38.460 0.104 0.000 1.268 279 Y HN 0.214 nan 8.280 nan 0.000 0.561 280 G N 2.746 111.704 108.800 0.265 0.000 2.594 280 G HA2 0.285 4.245 3.960 -0.000 0.000 0.243 280 G HA3 0.285 4.245 3.960 -0.000 0.000 0.243 280 G C -0.763 174.249 174.900 0.187 0.000 1.229 280 G CA -0.576 44.579 45.100 0.092 0.000 0.843 280 G HN 0.658 nan 8.290 nan 0.000 0.578 281 E N -0.791 119.418 120.200 0.016 0.000 2.222 281 E HA 0.485 4.835 4.350 -0.000 0.000 0.267 281 E C -0.485 176.270 176.600 0.259 0.000 0.884 281 E CA -0.904 55.589 56.400 0.155 0.000 0.764 281 E CB 1.907 31.669 29.700 0.102 0.000 1.169 281 E HN 0.448 nan 8.360 nan 0.000 0.413 282 V N 1.269 121.362 119.914 0.299 0.000 2.483 282 V HA 0.673 4.793 4.120 -0.000 0.000 0.295 282 V C -0.428 175.830 176.094 0.273 0.000 1.035 282 V CA -0.524 61.959 62.300 0.305 0.000 0.896 282 V CB 1.606 33.490 31.823 0.102 0.000 0.986 282 V HN 0.667 nan 8.190 nan 0.000 0.447 283 T N 5.914 120.670 114.554 0.336 0.000 2.892 283 T HA 0.703 5.053 4.350 -0.000 0.000 0.311 283 T C -0.907 174.130 174.700 0.562 0.000 1.033 283 T CA -0.264 62.060 62.100 0.373 0.000 0.991 283 T CB 0.480 69.516 68.868 0.281 0.000 0.981 283 T HN 1.032 nan 8.240 nan 0.000 0.457 284 Y N 0.741 121.230 120.300 0.316 0.000 2.728 284 Y HA 0.795 5.345 4.550 -0.000 0.000 0.330 284 Y C -1.213 174.594 175.900 -0.156 0.000 1.234 284 Y CA -1.747 56.432 58.100 0.132 0.000 1.070 284 Y CB 1.374 39.891 38.460 0.095 0.000 1.300 284 Y HN 0.306 nan 8.280 nan 0.000 0.467 285 R N 1.645 121.940 120.500 -0.342 0.000 2.637 285 R HA 0.409 4.749 4.340 -0.000 0.000 0.291 285 R C -0.962 175.249 176.300 -0.148 0.000 0.963 285 R CA -1.010 54.746 56.100 -0.574 0.000 0.901 285 R CB 1.385 31.220 30.300 -0.775 0.000 1.160 285 R HN 0.885 nan 8.270 nan 0.000 0.457 286 N N 0.118 118.707 118.700 -0.184 0.000 2.495 286 N HA 0.127 4.867 4.740 -0.000 0.000 0.294 286 N C 1.101 176.590 175.510 -0.036 0.000 1.276 286 N CA -0.507 52.547 53.050 0.007 0.000 0.973 286 N CB -0.074 38.411 38.487 -0.004 0.000 1.143 286 N HN 0.554 nan 8.380 nan 0.000 0.589 287 G N -1.411 107.386 108.800 -0.004 0.000 2.509 287 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 287 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 287 G C 0.673 175.550 174.900 -0.038 0.000 1.124 287 G CA 0.265 45.353 45.100 -0.020 0.000 0.776 287 G HN 0.657 nan 8.290 nan 0.000 0.547 288 N N 0.498 119.169 118.700 -0.048 0.000 2.336 288 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 288 N C 1.686 177.152 175.510 -0.073 0.000 1.113 288 N CA 0.801 53.822 53.050 -0.047 0.000 0.858 288 N CB 0.575 39.042 38.487 -0.034 0.000 0.970 288 N HN 0.385 nan 8.380 nan 0.000 0.471 289 G N 1.313 110.037 108.800 -0.127 0.000 2.157 289 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 289 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 289 G C -0.400 174.352 174.900 -0.248 0.000 0.979 289 G CA -0.163 44.822 45.100 -0.191 0.000 0.650 289 G HN 0.269 nan 8.290 nan 0.000 0.529 290 D N -0.447 119.836 120.400 -0.195 0.000 2.372 290 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 290 D C 0.113 176.257 176.300 -0.260 0.000 1.121 290 D CA 0.235 54.152 54.000 -0.139 0.000 0.898 290 D CB 0.585 41.335 40.800 -0.084 0.000 1.202 290 D HN 0.302 nan 8.370 nan 0.000 0.428 291 W N 1.319 122.556 121.300 -0.106 0.000 2.361 291 W HA 0.362 5.022 4.660 -0.000 0.000 0.309 291 W C -0.261 176.137 176.519 -0.201 0.000 1.122 291 W CA -0.612 56.647 57.345 -0.144 0.000 1.208 291 W CB 0.672 30.085 29.460 -0.078 0.000 1.246 291 W HN 0.087 nan 8.180 nan 0.000 0.490 292 I N 4.286 124.779 120.570 -0.128 0.000 2.404 292 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 292 I C -0.344 175.735 176.117 -0.063 0.000 0.992 292 I CA -1.142 60.029 61.300 -0.216 0.000 1.149 292 I CB 1.388 39.045 38.000 -0.571 0.000 1.315 292 I HN 0.197 nan 8.210 nan 0.000 0.446 293 K N 6.970 127.380 120.400 0.016 0.000 2.463 293 K HA 0.673 4.993 4.320 -0.000 0.000 0.255 293 K C -0.918 175.714 176.600 0.054 0.000 0.942 293 K CA -0.938 55.389 56.287 0.066 0.000 0.814 293 K CB 2.338 34.873 32.500 0.058 0.000 1.122 293 K HN 0.640 nan 8.250 nan 0.000 0.425 294 K N 1.196 121.639 120.400 0.072 0.000 2.548 294 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 294 K C -1.117 175.542 176.600 0.098 0.000 1.006 294 K CA -1.046 55.281 56.287 0.066 0.000 0.892 294 K CB 1.586 34.110 32.500 0.040 0.000 1.499 294 K HN 0.323 nan 8.250 nan 0.000 0.433 295 Q N 0.596 120.468 119.800 0.121 0.000 2.214 295 Q HA 0.431 4.771 4.340 -0.000 0.000 0.251 295 Q C -0.598 175.492 176.000 0.150 0.000 0.936 295 Q CA -1.070 54.844 55.803 0.185 0.000 0.894 295 Q CB 1.471 30.370 28.738 0.268 0.000 1.252 295 Q HN 0.398 nan 8.270 nan 0.000 0.448 296 I N 2.312 122.976 120.570 0.156 0.000 2.354 296 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 296 I C 0.030 176.045 176.117 -0.170 0.000 1.007 296 I CA -0.517 60.802 61.300 0.032 0.000 1.167 296 I CB 1.131 39.166 38.000 0.059 0.000 1.320 296 I HN 0.560 nan 8.210 nan 0.000 0.458 297 K N 5.578 125.813 120.400 -0.275 0.000 2.366 297 K HA 0.033 4.353 4.320 -0.000 0.000 0.279 297 K C -0.105 176.181 176.600 -0.525 0.000 1.098 297 K CA 0.111 55.995 56.287 -0.672 0.000 1.087 297 K CB 0.248 32.602 32.500 -0.245 0.000 0.901 297 K HN 0.571 nan 8.250 nan 0.000 0.463 298 T N 7.680 121.814 114.554 -0.700 0.000 2.778 298 T HA 0.028 4.378 4.350 -0.000 0.000 0.282 298 T C -2.257 172.358 174.700 -0.141 0.000 0.983 298 T CA -0.782 61.162 62.100 -0.260 0.000 1.193 298 T CB 0.227 69.027 68.868 -0.114 0.000 0.938 298 T HN 0.492 nan 8.240 nan 0.000 0.523 299 P HA 0.129 nan 4.420 nan 0.000 0.268 299 P C -0.252 177.054 177.300 0.010 0.000 1.205 299 P CA -0.520 62.561 63.100 -0.033 0.000 0.771 299 P CB 0.396 32.080 31.700 -0.028 0.000 0.858 300 V N 3.264 123.197 119.914 0.031 0.000 2.557 300 V HA 0.105 4.225 4.120 -0.000 0.000 0.301 300 V C 1.369 177.505 176.094 0.069 0.000 1.026 300 V CA 0.563 62.894 62.300 0.052 0.000 1.137 300 V CB -0.362 31.504 31.823 0.071 0.000 0.917 300 V HN 0.758 nan 8.190 nan 0.000 0.484 301 G N 3.414 112.235 108.800 0.036 0.000 2.380 301 G HA2 0.455 4.415 3.960 -0.000 0.000 0.262 301 G HA3 0.455 4.415 3.960 -0.000 0.000 0.262 301 G C -0.493 174.434 174.900 0.045 0.000 1.243 301 G CA -0.039 45.073 45.100 0.020 0.000 0.865 301 G HN 0.808 nan 8.290 nan 0.000 0.513 302 D N 1.397 121.847 120.400 0.083 0.000 2.318 302 D HA 0.115 4.755 4.640 -0.000 0.000 0.233 302 D C 0.253 176.594 176.300 0.068 0.000 1.348 302 D CA -0.699 53.397 54.000 0.160 0.000 0.983 302 D CB 0.270 41.185 40.800 0.191 0.000 1.416 302 D HN 0.225 nan 8.370 nan 0.000 0.558 303 Y N 1.850 122.126 120.300 -0.040 0.000 2.465 303 Y HA 0.052 4.602 4.550 -0.000 0.000 0.289 303 Y C 2.384 178.103 175.900 -0.303 0.000 1.150 303 Y CA 1.383 59.319 58.100 -0.274 0.000 1.293 303 Y CB -0.463 37.680 38.460 -0.528 0.000 0.977 303 Y HN 0.549 nan 8.280 nan 0.000 0.556 304 G N -0.403 108.346 108.800 -0.086 0.000 2.509 304 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 304 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 304 G C 1.774 176.711 174.900 0.062 0.000 1.124 304 G CA 0.135 45.346 45.100 0.186 0.000 0.776 304 G HN 0.323 nan 8.290 nan 0.000 0.547 305 R N -1.141 119.191 120.500 -0.279 0.000 2.285 305 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 305 R C 1.919 177.832 176.300 -0.646 0.000 1.068 305 R CA 0.569 56.302 56.100 -0.612 0.000 1.004 305 R CB -0.282 29.334 30.300 -1.140 0.000 0.873 305 R HN 0.571 nan 8.270 nan 0.000 0.467 306 Y N -0.335 119.680 120.300 -0.476 0.000 2.220 306 Y HA -0.237 4.313 4.550 -0.000 0.000 0.291 306 Y C 1.472 177.319 175.900 -0.087 0.000 1.129 306 Y CA 1.464 59.496 58.100 -0.113 0.000 1.161 306 Y CB -0.090 38.337 38.460 -0.055 0.000 0.997 306 Y HN -0.046 nan 8.280 nan 0.000 0.522 307 Y N 0.638 121.099 120.300 0.267 0.000 2.314 307 Y HA -0.198 4.352 4.550 -0.000 0.000 0.293 307 Y C 2.208 178.172 175.900 0.107 0.000 1.129 307 Y CA 1.550 59.784 58.100 0.223 0.000 1.201 307 Y CB -0.437 38.175 38.460 0.253 0.000 0.999 307 Y HN 0.194 nan 8.280 nan 0.000 0.541 308 D N -0.379 120.121 120.400 0.167 0.000 2.144 308 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 308 D C 2.225 178.596 176.300 0.118 0.000 0.984 308 D CA 1.331 55.403 54.000 0.120 0.000 0.834 308 D CB -0.378 40.441 40.800 0.033 0.000 0.955 308 D HN 0.356 nan 8.370 nan 0.000 0.465 309 A N 0.597 123.419 122.820 0.005 0.000 1.930 309 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 309 A C 2.487 180.044 177.584 -0.044 0.000 1.175 309 A CA 0.848 52.864 52.037 -0.034 0.000 0.627 309 A CB -0.497 18.444 19.000 -0.098 0.000 0.815 309 A HN 0.144 nan 8.150 nan 0.000 0.443 310 V N -1.425 118.455 119.914 -0.057 0.000 2.548 310 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 310 V C 2.297 178.444 176.094 0.088 0.000 1.055 310 V CA 1.872 64.165 62.300 -0.012 0.000 1.065 310 V CB -1.030 30.813 31.823 0.032 0.000 0.681 310 V HN 0.711 nan 8.190 nan 0.000 0.462 311 Y N 1.600 121.924 120.300 0.039 0.000 2.163 311 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 311 Y C 2.497 178.409 175.900 0.020 0.000 1.136 311 Y CA 2.129 60.256 58.100 0.046 0.000 1.147 311 Y CB -0.157 38.340 38.460 0.063 0.000 0.987 311 Y HN 0.225 nan 8.280 nan 0.000 0.509 312 E N -0.673 119.556 120.200 0.048 0.000 2.265 312 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 312 E C 2.055 178.600 176.600 -0.092 0.000 0.996 312 E CA 1.722 58.095 56.400 -0.046 0.000 0.832 312 E CB -0.235 29.490 29.700 0.042 0.000 0.756 312 E HN 0.505 nan 8.360 nan 0.000 0.491 313 T N -0.411 114.101 114.554 -0.070 0.000 2.901 313 T HA 0.089 4.439 4.350 -0.000 0.000 0.252 313 T C 1.764 176.417 174.700 -0.079 0.000 1.035 313 T CA 0.431 62.493 62.100 -0.062 0.000 1.142 313 T CB -0.032 68.811 68.868 -0.041 0.000 0.869 313 T HN 0.081 nan 8.240 nan 0.000 0.442 314 L N 0.148 121.317 121.223 -0.089 0.000 2.109 314 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 314 L C 2.527 179.313 176.870 -0.140 0.000 1.086 314 L CA 1.054 55.842 54.840 -0.086 0.000 0.760 314 L CB -0.206 41.825 42.059 -0.047 0.000 0.910 314 L HN 0.078 nan 8.230 nan 0.000 0.437 315 K N 0.219 120.459 120.400 -0.267 0.000 2.078 315 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 315 K C 1.459 177.931 176.600 -0.213 0.000 1.043 315 K CA 1.202 57.307 56.287 -0.304 0.000 0.960 315 K CB -0.086 32.038 32.500 -0.626 0.000 0.761 315 K HN 0.224 nan 8.250 nan 0.000 0.448 316 N N -0.604 117.966 118.700 -0.217 0.000 2.270 316 N HA 0.110 4.850 4.740 -0.000 0.000 0.198 316 N C -0.019 175.443 175.510 -0.081 0.000 1.117 316 N CA 0.379 53.355 53.050 -0.123 0.000 0.845 316 N CB 0.824 39.249 38.487 -0.102 0.000 0.980 316 N HN 0.280 nan 8.380 nan 0.000 0.486 317 G N 0.911 109.662 108.800 -0.081 0.000 2.198 317 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 317 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 317 G C 0.184 175.059 174.900 -0.042 0.000 1.025 317 G CA 0.236 45.305 45.100 -0.053 0.000 0.769 317 G HN 0.500 nan 8.290 nan 0.000 0.507 318 A N 0.012 122.805 122.820 -0.045 0.000 2.351 318 A HA 0.707 5.027 4.320 -0.000 0.000 0.257 318 A C -1.459 176.108 177.584 -0.028 0.000 1.087 318 A CA -0.987 51.031 52.037 -0.031 0.000 0.798 318 A CB 0.403 19.387 19.000 -0.026 0.000 1.033 318 A HN 0.194 nan 8.150 nan 0.000 0.488 319 P HA 0.101 nan 4.420 nan 0.000 0.267 319 P C -0.414 176.871 177.300 -0.026 0.000 1.205 319 P CA 0.026 63.112 63.100 -0.023 0.000 0.765 319 P CB 0.423 32.109 31.700 -0.024 0.000 0.828 320 Q N 3.085 122.871 119.800 -0.023 0.000 2.386 320 Q HA -0.011 4.329 4.340 -0.000 0.000 0.282 320 Q C 0.532 176.508 176.000 -0.040 0.000 1.050 320 Q CA -0.417 55.367 55.803 -0.031 0.000 0.918 320 Q CB 0.382 29.118 28.738 -0.004 0.000 1.266 320 Q HN 0.232 nan 8.270 nan 0.000 0.423 321 L N 3.674 124.853 121.223 -0.073 0.000 1.944 321 L HA -0.112 4.228 4.340 -0.000 0.000 0.218 321 L C 0.480 177.328 176.870 -0.037 0.000 1.075 321 L CA 1.699 56.501 54.840 -0.064 0.000 0.767 321 L CB -0.112 41.868 42.059 -0.131 0.000 0.890 321 L HN 0.656 nan 8.230 nan 0.000 0.434 322 V N 1.002 120.907 119.914 -0.015 0.000 2.408 322 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 322 V C 0.498 176.596 176.094 0.006 0.000 1.047 322 V CA -0.053 62.253 62.300 0.010 0.000 0.937 322 V CB 0.061 31.924 31.823 0.067 0.000 0.999 322 V HN 0.580 nan 8.190 nan 0.000 0.472 323 T N 1.557 116.084 114.554 -0.045 0.000 2.874 323 T HA 0.263 4.613 4.350 -0.000 0.000 0.281 323 T C 1.119 175.677 174.700 -0.236 0.000 0.994 323 T CA -0.438 61.604 62.100 -0.096 0.000 1.015 323 T CB 1.273 70.082 68.868 -0.098 0.000 1.028 323 T HN 0.620 nan 8.240 nan 0.000 0.523 324 K N 0.315 120.454 120.400 -0.435 0.000 2.063 324 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 324 K C 1.914 178.163 176.600 -0.585 0.000 1.048 324 K CA 1.728 57.408 56.287 -1.013 0.000 0.928 324 K CB -0.207 31.736 32.500 -0.928 0.000 0.713 324 K HN 0.669 nan 8.250 nan 0.000 0.442 325 E N 0.947 120.958 120.200 -0.314 0.000 2.038 325 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 325 E C 2.138 178.659 176.600 -0.131 0.000 1.000 325 E CA 1.679 57.972 56.400 -0.178 0.000 0.803 325 E CB -0.171 29.465 29.700 -0.107 0.000 0.750 325 E HN 0.401 nan 8.360 nan 0.000 0.448 326 Q N -0.023 119.705 119.800 -0.119 0.000 2.030 326 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 326 Q C 2.259 178.209 176.000 -0.084 0.000 0.986 326 Q CA 1.624 57.382 55.803 -0.074 0.000 0.843 326 Q CB -0.323 28.377 28.738 -0.062 0.000 0.904 326 Q HN 0.326 nan 8.270 nan 0.000 0.420 327 A N 0.865 123.614 122.820 -0.119 0.000 1.883 327 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 327 A C 2.087 179.637 177.584 -0.057 0.000 1.186 327 A CA 1.310 53.288 52.037 -0.099 0.000 0.624 327 A CB -0.745 18.208 19.000 -0.078 0.000 0.822 327 A HN 0.299 nan 8.150 nan 0.000 0.444 328 L N -1.078 120.098 121.223 -0.079 0.000 2.109 328 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 328 L C 2.749 179.621 176.870 0.003 0.000 1.086 328 L CA 1.573 56.408 54.840 -0.007 0.000 0.760 328 L CB -0.934 41.099 42.059 -0.043 0.000 0.910 328 L HN 0.326 nan 8.230 nan 0.000 0.437 329 T N -0.628 113.915 114.554 -0.017 0.000 2.746 329 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 329 T C 1.755 176.463 174.700 0.012 0.000 1.039 329 T CA 1.607 63.716 62.100 0.014 0.000 1.142 329 T CB -0.347 68.530 68.868 0.014 0.000 0.866 329 T HN 0.372 nan 8.240 nan 0.000 0.444 330 N N 0.436 119.121 118.700 -0.024 0.000 2.104 330 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 330 N C 1.867 177.321 175.510 -0.093 0.000 1.024 330 N CA 1.100 54.110 53.050 -0.066 0.000 0.853 330 N CB -0.118 38.309 38.487 -0.101 0.000 1.008 330 N HN 0.367 nan 8.380 nan 0.000 0.424 331 I N 0.719 121.260 120.570 -0.050 0.000 2.353 331 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 331 I C 2.460 178.576 176.117 -0.002 0.000 1.119 331 I CA 0.710 61.986 61.300 -0.039 0.000 1.417 331 I CB -0.277 37.753 38.000 0.051 0.000 1.078 331 I HN 0.264 nan 8.210 nan 0.000 0.421 332 E N 1.833 122.055 120.200 0.036 0.000 2.031 332 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 332 E C 2.335 178.962 176.600 0.044 0.000 0.994 332 E CA 1.551 57.989 56.400 0.062 0.000 0.800 332 E CB -0.029 29.746 29.700 0.124 0.000 0.752 332 E HN 0.425 nan 8.360 nan 0.000 0.447 333 I N 0.603 121.229 120.570 0.094 0.000 2.163 333 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 333 I C 2.524 178.767 176.117 0.209 0.000 1.085 333 I CA 0.509 61.919 61.300 0.184 0.000 1.347 333 I CB -0.280 37.824 38.000 0.174 0.000 1.044 333 I HN 0.237 nan 8.210 nan 0.000 0.408 334 L N 0.839 122.076 121.223 0.023 0.000 2.013 334 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 334 L C 2.445 179.431 176.870 0.193 0.000 1.073 334 L CA 1.980 56.751 54.840 -0.114 0.000 0.753 334 L CB -0.675 41.034 42.059 -0.583 0.000 0.890 334 L HN 0.238 nan 8.230 nan 0.000 0.432 335 E N -1.330 118.950 120.200 0.132 0.000 2.107 335 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 335 E C 2.106 178.729 176.600 0.039 0.000 0.982 335 E CA 0.844 57.365 56.400 0.202 0.000 0.809 335 E CB -0.239 29.524 29.700 0.106 0.000 0.756 335 E HN 0.555 nan 8.360 nan 0.000 0.459 336 A N 1.182 123.890 122.820 -0.186 0.000 2.125 336 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 336 A C 2.298 179.489 177.584 -0.654 0.000 1.156 336 A CA 1.359 53.085 52.037 -0.519 0.000 0.671 336 A CB -0.810 17.475 19.000 -1.191 0.000 0.794 336 A HN 0.339 nan 8.150 nan 0.000 0.459 337 G N -1.986 106.344 108.800 -0.783 0.000 2.509 337 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 337 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 337 G C 0.948 175.205 174.900 -1.072 0.000 1.124 337 G CA 0.814 44.907 45.100 -1.678 0.000 0.776 337 G HN 0.495 nan 8.290 nan 0.000 0.547 338 F N -0.925 118.826 119.950 -0.331 0.000 2.682 338 F HA 0.343 4.870 4.527 -0.000 0.000 0.308 338 F C 1.893 177.599 175.800 -0.155 0.000 1.093 338 F CA -0.644 57.248 58.000 -0.181 0.000 1.244 338 F CB 0.356 39.308 39.000 -0.079 0.000 1.052 338 F HN 0.038 nan 8.300 nan 0.000 0.573 339 L N 0.245 121.426 121.223 -0.071 0.000 2.012 339 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 339 L C 0.601 177.455 176.870 -0.026 0.000 1.073 339 L CA 1.908 56.718 54.840 -0.050 0.000 0.748 339 L CB -0.426 41.571 42.059 -0.103 0.000 0.891 339 L HN -0.036 nan 8.230 nan 0.000 0.431 340 N N -1.219 117.445 118.700 -0.060 0.000 2.312 340 N HA 0.403 5.143 4.740 -0.000 0.000 0.296 340 N C -2.591 172.887 175.510 -0.053 0.000 1.193 340 N CA -1.489 51.546 53.050 -0.025 0.000 0.773 340 N CB 1.154 39.647 38.487 0.010 0.000 1.435 340 N HN -0.144 nan 8.380 nan 0.000 0.484 341 P HA 0.026 nan 4.420 nan 0.000 0.266 341 P C -0.296 176.978 177.300 -0.043 0.000 1.195 341 P CA 0.208 63.291 63.100 -0.028 0.000 0.768 341 P CB 0.541 32.238 31.700 -0.006 0.000 0.838 342 S N 2.897 118.558 115.700 -0.065 0.000 2.565 342 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 342 S C -2.111 172.477 174.600 -0.019 0.000 1.309 342 S CA -1.208 56.959 58.200 -0.056 0.000 1.043 342 S CB -0.442 62.702 63.200 -0.094 0.000 0.939 342 S HN 0.225 nan 8.310 nan 0.000 0.504 343 P HA 0.408 nan 4.420 nan 0.000 0.278 343 P C -1.100 176.222 177.300 0.038 0.000 1.238 343 P CA -0.473 62.640 63.100 0.021 0.000 0.794 343 P CB 1.108 32.823 31.700 0.025 0.000 0.955 344 S N 0.111 115.862 115.700 0.086 0.000 2.671 344 S HA 0.757 5.227 4.470 -0.000 0.000 0.277 344 S C -0.966 173.738 174.600 0.174 0.000 1.165 344 S CA -0.738 57.532 58.200 0.116 0.000 0.822 344 S CB 1.088 64.346 63.200 0.096 0.000 1.150 344 S HN 0.176 nan 8.310 nan 0.000 0.479 345 V N 1.510 121.524 119.914 0.165 0.000 2.735 345 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 345 V C -1.661 174.573 176.094 0.233 0.000 1.061 345 V CA -0.604 61.766 62.300 0.116 0.000 0.913 345 V CB 1.552 33.391 31.823 0.027 0.000 1.005 345 V HN 0.962 nan 8.190 nan 0.000 0.428 346 Y N 2.917 123.224 120.300 0.011 0.000 2.433 346 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 346 Y C -0.767 175.086 175.900 -0.080 0.000 1.026 346 Y CA -0.739 57.415 58.100 0.090 0.000 1.037 346 Y CB 1.611 40.227 38.460 0.260 0.000 1.245 346 Y HN 0.794 nan 8.280 nan 0.000 0.443 347 H N 5.257 123.910 119.070 -0.696 0.000 2.489 347 H HA 0.392 4.948 4.556 0.000 0.000 0.322 347 H C -0.481 174.308 175.328 -0.898 0.000 1.091 347 H CA -0.655 55.040 56.048 -0.588 0.000 1.291 347 H CB 0.992 30.558 29.762 -0.328 0.000 1.436 347 H HN 0.524 nan 8.280 nan 0.000 0.480 348 L N 2.977 123.966 121.223 -0.390 0.000 2.456 348 L HA -0.019 4.321 4.340 -0.000 0.000 0.272 348 L C 1.426 178.230 176.870 -0.110 0.000 1.189 348 L CA -0.025 54.703 54.840 -0.187 0.000 0.846 348 L CB 0.649 42.688 42.059 -0.034 0.000 1.111 348 L HN 0.701 nan 8.230 nan 0.000 0.475 349 K N 1.726 122.116 120.400 -0.016 0.000 2.211 349 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 349 K C 0.863 177.463 176.600 -0.001 0.000 1.047 349 K CA 0.431 56.721 56.287 0.005 0.000 0.935 349 K CB -0.185 32.348 32.500 0.056 0.000 0.728 349 K HN 0.802 nan 8.250 nan 0.000 0.452 350 E N 0.000 120.202 120.200 0.003 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 350 E CA 0.000 56.402 56.400 0.003 0.000 0.976 350 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440