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 1blz_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKANVPKIDV SPLFGDDQAA KMRVAQQIDA ASRDTGFFYA VNHGINVQRL DATA SEQUENCE SQKTKEFHMS ITPEEKWDLA IRAYNKEHQD QVRAGYYLSI PGKKAVESFC DATA SEQUENCE YLNPNFTPDH PRIQAKTPTH EVNVWPDETK HPGFQDFAEQ YYWDVFGLSS DATA SEQUENCE ALLKGYALAL GKEENFFARH FKPDDTLASV VLIRYPYLDP YPEAAIKTAA DATA SEQUENCE DGTKLSFEWH EDVSLITVLY QSNVQNLQVE TAAGYQDIEA DDTGYLINCG DATA SEQUENCE SYMAHLTNNY YKAPIHRVKW VNAERQSLPF FVNLGYDSVI DPFDPREPNG DATA SEQUENCE KSDREPLSYG DYLQNGLVSL INKNGQT 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.607 174.600 0.011 0.000 1.055 5 S CA 0.000 58.208 58.200 0.013 0.000 1.107 5 S CB 0.000 63.206 63.200 0.010 0.000 0.593 6 K N 2.119 122.523 120.400 0.007 0.000 2.205 6 K HA 0.734 5.055 4.320 0.001 0.000 0.279 6 K C -0.186 176.417 176.600 0.006 0.000 1.027 6 K CA 0.084 56.373 56.287 0.004 0.000 0.932 6 K CB 1.242 33.745 32.500 0.005 0.000 1.032 6 K HN 0.353 nan 8.250 nan 0.000 0.466 7 A N 3.813 126.632 122.820 -0.001 0.000 2.407 7 A HA 0.080 4.400 4.320 0.001 0.000 0.248 7 A C -0.082 177.513 177.584 0.018 0.000 1.082 7 A CA -0.541 51.496 52.037 0.000 0.000 0.785 7 A CB 0.171 19.153 19.000 -0.031 0.000 1.020 7 A HN 0.917 nan 8.150 nan 0.000 0.489 8 N N 1.893 120.611 118.700 0.028 0.000 2.421 8 N HA 0.231 4.972 4.740 0.001 0.000 0.260 8 N C -1.224 174.329 175.510 0.071 0.000 1.173 8 N CA 0.217 53.293 53.050 0.043 0.000 0.960 8 N CB 0.392 38.899 38.487 0.034 0.000 1.273 8 N HN 0.287 nan 8.380 nan 0.000 0.497 9 V N 6.317 126.286 119.914 0.093 0.000 2.305 9 V HA 0.320 4.441 4.120 0.001 0.000 0.275 9 V C -1.896 174.312 176.094 0.190 0.000 1.020 9 V CA -1.356 61.030 62.300 0.142 0.000 0.811 9 V CB 1.302 33.195 31.823 0.118 0.000 1.031 9 V HN 0.536 nan 8.190 nan 0.000 0.439 10 P HA 0.337 nan 4.420 nan 0.000 0.274 10 P C -0.746 176.703 177.300 0.248 0.000 1.237 10 P CA -0.552 62.648 63.100 0.166 0.000 0.793 10 P CB 1.216 32.973 31.700 0.095 0.000 0.977 11 K N 1.813 122.332 120.400 0.199 0.000 2.253 11 K HA 0.474 4.795 4.320 0.001 0.000 0.277 11 K C -0.191 176.514 176.600 0.175 0.000 1.053 11 K CA -0.331 56.094 56.287 0.229 0.000 0.892 11 K CB 0.523 33.113 32.500 0.151 0.000 1.102 11 K HN 0.407 nan 8.250 nan 0.000 0.469 12 I N 2.246 122.947 120.570 0.219 0.000 2.362 12 I HA 0.072 4.242 4.170 0.001 0.000 0.289 12 I C -0.168 176.036 176.117 0.145 0.000 0.994 12 I CA -0.870 60.497 61.300 0.111 0.000 1.158 12 I CB 1.445 39.425 38.000 -0.033 0.000 1.315 12 I HN 0.538 nan 8.210 nan 0.000 0.451 13 D N 6.609 127.067 120.400 0.097 0.000 2.342 13 D HA 0.044 4.685 4.640 0.001 0.000 0.260 13 D C 0.852 177.219 176.300 0.112 0.000 1.278 13 D CA -0.102 53.962 54.000 0.106 0.000 0.910 13 D CB 1.299 42.142 40.800 0.072 0.000 1.079 13 D HN 0.390 nan 8.370 nan 0.000 0.496 14 V N 1.860 121.877 119.914 0.171 0.000 3.633 14 V HA 0.013 4.134 4.120 0.001 0.000 0.283 14 V C 1.848 178.081 176.094 0.231 0.000 1.305 14 V CA 0.662 63.063 62.300 0.170 0.000 1.153 14 V CB -0.665 31.287 31.823 0.214 0.000 0.950 14 V HN 0.472 nan 8.190 nan 0.000 0.432 15 S N 1.484 117.329 115.700 0.242 0.000 2.383 15 S HA -0.057 4.414 4.470 0.001 0.000 0.229 15 S C 0.001 174.760 174.600 0.266 0.000 1.030 15 S CA 1.596 59.977 58.200 0.302 0.000 1.002 15 S CB -1.954 61.341 63.200 0.158 0.000 0.829 15 S HN 0.591 nan 8.310 nan 0.000 0.467 16 P HA 0.047 nan 4.420 nan 0.000 0.222 16 P C 1.160 178.509 177.300 0.082 0.000 1.147 16 P CA 0.722 63.884 63.100 0.103 0.000 0.790 16 P CB -0.247 31.487 31.700 0.056 0.000 0.780 17 L N -3.013 118.230 121.223 0.034 0.000 2.551 17 L HA -0.039 4.302 4.340 0.001 0.000 0.228 17 L C 1.474 178.240 176.870 -0.173 0.000 1.153 17 L CA 0.840 55.622 54.840 -0.096 0.000 0.851 17 L CB -0.654 41.291 42.059 -0.190 0.000 0.959 17 L HN -0.045 nan 8.230 nan 0.000 0.451 18 F N -0.553 119.429 119.950 0.053 0.000 2.776 18 F HA 0.216 4.745 4.527 0.004 0.000 0.300 18 F C 1.661 177.488 175.800 0.044 0.000 1.116 18 F CA -0.038 57.993 58.000 0.053 0.000 1.375 18 F CB -0.046 38.985 39.000 0.053 0.000 1.109 18 F HN -0.052 nan 8.300 nan 0.000 0.585 19 G N -0.979 107.931 108.800 0.183 0.000 2.990 19 G HA2 0.233 4.193 3.960 0.001 0.000 0.208 19 G HA3 0.233 4.193 3.960 0.001 0.000 0.208 19 G C -0.366 174.579 174.900 0.076 0.000 1.334 19 G CA -0.322 44.849 45.100 0.120 0.000 1.024 19 G HN -0.047 nan 8.290 nan 0.000 0.574 20 D N -0.294 120.141 120.400 0.058 0.000 2.501 20 D HA 0.114 4.755 4.640 0.001 0.000 0.224 20 D C -0.540 175.780 176.300 0.033 0.000 1.202 20 D CA -0.081 53.944 54.000 0.042 0.000 0.829 20 D CB 0.908 41.730 40.800 0.037 0.000 1.023 20 D HN 0.231 nan 8.370 nan 0.000 0.499 21 D N 1.663 122.083 120.400 0.034 0.000 2.441 21 D HA 0.029 4.670 4.640 0.001 0.000 0.221 21 D C 1.405 177.718 176.300 0.021 0.000 1.156 21 D CA -0.133 53.882 54.000 0.026 0.000 0.896 21 D CB 0.889 41.706 40.800 0.027 0.000 1.028 21 D HN -0.181 nan 8.370 nan 0.000 0.509 22 Q N 2.684 122.494 119.800 0.016 0.000 2.124 22 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 22 Q C 1.790 177.794 176.000 0.008 0.000 0.977 22 Q CA 1.393 57.203 55.803 0.012 0.000 0.850 22 Q CB -0.451 28.293 28.738 0.009 0.000 0.901 22 Q HN 0.627 nan 8.270 nan 0.000 0.429 23 A N 1.211 124.035 122.820 0.007 0.000 1.930 23 A HA -0.020 4.301 4.320 0.001 0.000 0.217 23 A C 2.367 179.953 177.584 0.003 0.000 1.175 23 A CA 1.762 53.801 52.037 0.004 0.000 0.627 23 A CB -0.615 18.388 19.000 0.004 0.000 0.815 23 A HN 0.363 nan 8.150 nan 0.000 0.443 24 A N -0.093 122.732 122.820 0.008 0.000 1.933 24 A HA -0.145 4.176 4.320 0.001 0.000 0.218 24 A C 2.095 179.682 177.584 0.005 0.000 1.175 24 A CA 1.723 53.766 52.037 0.009 0.000 0.628 24 A CB -0.393 18.618 19.000 0.019 0.000 0.814 24 A HN 0.542 nan 8.150 nan 0.000 0.444 25 K N -0.963 119.441 120.400 0.006 0.000 2.057 25 K HA -0.084 4.236 4.320 0.001 0.000 0.207 25 K C 1.995 178.587 176.600 -0.012 0.000 1.049 25 K CA 1.410 57.696 56.287 -0.002 0.000 0.931 25 K CB -0.262 32.240 32.500 0.004 0.000 0.714 25 K HN 0.351 nan 8.250 nan 0.000 0.440 26 M N 0.586 120.180 119.600 -0.009 0.000 2.213 26 M HA -0.127 4.353 4.480 0.001 0.000 0.263 26 M C 1.888 178.175 176.300 -0.022 0.000 1.062 26 M CA 1.547 56.839 55.300 -0.012 0.000 1.105 26 M CB -0.727 31.868 32.600 -0.007 0.000 1.385 26 M HN 0.116 nan 8.290 nan 0.000 0.417 27 R N -0.687 119.801 120.500 -0.020 0.000 2.148 27 R HA -0.036 4.305 4.340 0.001 0.000 0.223 27 R C 2.206 178.478 176.300 -0.048 0.000 1.088 27 R CA 0.829 56.913 56.100 -0.027 0.000 0.985 27 R CB -0.258 30.032 30.300 -0.016 0.000 0.880 27 R HN 0.213 nan 8.270 nan 0.000 0.451 28 V N 0.888 120.772 119.914 -0.050 0.000 2.379 28 V HA -0.186 3.935 4.120 0.001 0.000 0.245 28 V C 2.453 178.464 176.094 -0.138 0.000 1.044 28 V CA 1.856 64.103 62.300 -0.088 0.000 1.036 28 V CB -0.656 31.128 31.823 -0.065 0.000 0.664 28 V HN 0.351 nan 8.190 nan 0.000 0.453 29 A N -0.461 122.299 122.820 -0.100 0.000 1.948 29 A HA -0.314 4.007 4.320 0.001 0.000 0.220 29 A C 2.263 179.788 177.584 -0.098 0.000 1.177 29 A CA 2.124 54.101 52.037 -0.099 0.000 0.636 29 A CB -0.577 18.405 19.000 -0.031 0.000 0.815 29 A HN 0.521 nan 8.150 nan 0.000 0.449 30 Q N -0.191 119.565 119.800 -0.073 0.000 2.124 30 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 30 Q C 2.072 178.005 176.000 -0.111 0.000 0.977 30 Q CA 2.127 57.894 55.803 -0.060 0.000 0.850 30 Q CB -0.272 28.442 28.738 -0.038 0.000 0.901 30 Q HN 0.835 nan 8.270 nan 0.000 0.429 31 Q N -0.163 119.542 119.800 -0.157 0.000 2.119 31 Q HA -0.078 4.262 4.340 0.001 0.000 0.201 31 Q C 2.276 178.063 176.000 -0.354 0.000 0.972 31 Q CA 1.287 56.963 55.803 -0.211 0.000 0.847 31 Q CB -0.036 28.578 28.738 -0.206 0.000 0.903 31 Q HN 0.411 nan 8.270 nan 0.000 0.433 32 I N 0.834 121.125 120.570 -0.464 0.000 2.226 32 I HA -0.276 3.894 4.170 0.001 0.000 0.245 32 I C 2.041 177.890 176.117 -0.448 0.000 1.100 32 I CA 1.399 62.298 61.300 -0.669 0.000 1.374 32 I CB -0.245 37.295 38.000 -0.766 0.000 1.057 32 I HN 0.233 nan 8.210 nan 0.000 0.413 33 D N 0.970 121.225 120.400 -0.241 0.000 2.097 33 D HA -0.188 4.452 4.640 0.001 0.000 0.195 33 D C 2.186 178.388 176.300 -0.164 0.000 0.989 33 D CA 1.592 55.526 54.000 -0.110 0.000 0.827 33 D CB 0.066 40.919 40.800 0.089 0.000 0.966 33 D HN 0.290 nan 8.370 nan 0.000 0.456 34 A N 0.434 123.174 122.820 -0.134 0.000 1.902 34 A HA 0.022 4.343 4.320 0.001 0.000 0.217 34 A C 2.384 179.893 177.584 -0.126 0.000 1.181 34 A CA 2.225 54.199 52.037 -0.105 0.000 0.623 34 A CB -1.141 17.812 19.000 -0.080 0.000 0.818 34 A HN 0.349 nan 8.150 nan 0.000 0.443 35 A N -0.679 122.045 122.820 -0.159 0.000 1.930 35 A HA -0.032 4.288 4.320 0.001 0.000 0.217 35 A C 2.389 179.902 177.584 -0.118 0.000 1.175 35 A CA 1.933 53.917 52.037 -0.089 0.000 0.627 35 A CB -0.759 18.217 19.000 -0.040 0.000 0.815 35 A HN 0.447 nan 8.150 nan 0.000 0.443 36 S N -0.495 115.040 115.700 -0.275 0.000 2.423 36 S HA -0.095 4.376 4.470 0.001 0.000 0.231 36 S C 1.847 176.247 174.600 -0.333 0.000 1.014 36 S CA 1.286 59.235 58.200 -0.419 0.000 0.965 36 S CB -0.194 62.369 63.200 -1.061 0.000 0.785 36 S HN 0.624 nan 8.310 nan 0.000 0.495 37 R N 0.293 120.637 120.500 -0.259 0.000 2.300 37 R HA 0.184 4.525 4.340 0.001 0.000 0.199 37 R C 1.160 177.400 176.300 -0.100 0.000 0.920 37 R CA 0.400 56.395 56.100 -0.175 0.000 1.046 37 R CB 0.129 30.332 30.300 -0.162 0.000 0.984 37 R HN 0.277 nan 8.270 nan 0.000 0.493 38 D N -0.572 119.781 120.400 -0.078 0.000 2.736 38 D HA -0.048 4.593 4.640 0.001 0.000 0.251 38 D C 1.655 177.949 176.300 -0.009 0.000 1.348 38 D CA 1.329 55.309 54.000 -0.034 0.000 1.160 38 D CB -0.119 40.670 40.800 -0.019 0.000 0.928 38 D HN -0.034 nan 8.370 nan 0.000 0.228 39 T N -3.109 111.463 114.554 0.030 0.000 3.043 39 T HA 0.301 4.651 4.350 0.001 0.000 0.263 39 T C 1.569 176.337 174.700 0.114 0.000 1.094 39 T CA 1.071 63.221 62.100 0.083 0.000 1.127 39 T CB 0.175 69.121 68.868 0.130 0.000 0.905 39 T HN 0.566 nan 8.240 nan 0.000 0.490 40 G N 0.481 109.301 108.800 0.033 0.000 2.175 40 G HA2 -0.134 3.826 3.960 0.001 0.000 0.244 40 G HA3 -0.134 3.826 3.960 0.001 0.000 0.244 40 G C -0.161 174.611 174.900 -0.214 0.000 0.982 40 G CA -0.142 44.897 45.100 -0.100 0.000 0.641 40 G HN 0.550 nan 8.290 nan 0.000 0.527 41 F N 0.060 119.994 119.950 -0.028 0.000 2.563 41 F HA 0.818 5.346 4.527 0.001 0.000 0.316 41 F C 0.139 175.963 175.800 0.039 0.000 1.076 41 F CA -1.163 56.790 58.000 -0.078 0.000 0.921 41 F CB 1.840 40.747 39.000 -0.155 0.000 1.209 41 F HN 0.243 nan 8.300 nan 0.000 0.462 42 F N -0.185 119.783 119.950 0.031 0.000 2.662 42 F HA 0.671 5.199 4.527 0.001 0.000 0.312 42 F C -2.245 173.519 175.800 -0.059 0.000 1.113 42 F CA -1.783 56.220 58.000 0.005 0.000 0.951 42 F CB 1.000 39.999 39.000 -0.002 0.000 1.344 42 F HN 0.287 nan 8.300 nan 0.000 0.462 43 Y N 1.881 122.326 120.300 0.241 0.000 2.326 43 Y HA 0.653 5.204 4.550 0.002 0.000 0.337 43 Y C 0.351 176.448 175.900 0.328 0.000 1.023 43 Y CA -0.683 57.517 58.100 0.168 0.000 1.143 43 Y CB 1.636 40.180 38.460 0.139 0.000 1.183 43 Y HN 0.952 nan 8.280 nan 0.000 0.485 44 A N 4.375 127.457 122.820 0.436 0.000 2.354 44 A HA 0.596 4.917 4.320 0.001 0.000 0.281 44 A C -0.346 177.544 177.584 0.510 0.000 1.174 44 A CA -0.433 51.892 52.037 0.480 0.000 0.828 44 A CB -0.413 18.829 19.000 0.402 0.000 1.099 44 A HN 0.669 nan 8.150 nan 0.000 0.516 45 V N 0.824 120.975 119.914 0.395 0.000 3.019 45 V HA 0.617 4.738 4.120 0.001 0.000 0.317 45 V C 0.187 176.382 176.094 0.168 0.000 1.094 45 V CA -1.031 61.445 62.300 0.292 0.000 1.000 45 V CB 1.509 33.440 31.823 0.180 0.000 1.060 45 V HN 0.916 nan 8.190 nan 0.000 0.443 46 N N 1.234 119.918 118.700 -0.025 0.000 2.740 46 N HA -0.225 4.516 4.740 0.001 0.000 0.248 46 N C 0.553 176.051 175.510 -0.021 0.000 1.062 46 N CA 1.406 54.411 53.050 -0.075 0.000 0.704 46 N CB -1.300 37.198 38.487 0.019 0.000 0.968 46 N HN 1.242 nan 8.380 nan 0.000 0.547 47 H N -2.484 116.698 119.070 0.187 0.000 2.551 47 H HA 0.367 4.924 4.556 0.001 0.000 0.266 47 H C 1.696 177.056 175.328 0.054 0.000 0.964 47 H CA 1.012 57.188 56.048 0.214 0.000 1.180 47 H CB 0.028 29.958 29.762 0.281 0.000 1.408 47 H HN 0.345 nan 8.280 nan 0.000 0.563 48 G N 0.433 109.204 108.800 -0.048 0.000 2.179 48 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 48 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 48 G C 0.116 175.098 174.900 0.137 0.000 0.977 48 G CA 0.315 45.397 45.100 -0.029 0.000 0.641 48 G HN 0.451 nan 8.290 nan 0.000 0.533 49 I N 0.804 121.643 120.570 0.449 0.000 2.385 49 I HA 0.211 4.381 4.170 0.001 0.000 0.294 49 I C 0.318 176.630 176.117 0.325 0.000 0.988 49 I CA -0.891 60.625 61.300 0.360 0.000 1.265 49 I CB 1.303 39.536 38.000 0.388 0.000 1.388 49 I HN 0.032 nan 8.210 nan 0.000 0.480 50 N N 5.690 124.517 118.700 0.211 0.000 2.605 50 N HA 0.035 4.775 4.740 0.001 0.000 0.258 50 N C 0.764 176.348 175.510 0.124 0.000 1.156 50 N CA -0.168 52.974 53.050 0.154 0.000 1.008 50 N CB 0.777 39.341 38.487 0.129 0.000 1.354 50 N HN 0.534 nan 8.380 nan 0.000 0.509 51 V N 1.050 121.020 119.914 0.094 0.000 2.719 51 V HA -0.073 4.048 4.120 0.001 0.000 0.252 51 V C 2.113 178.109 176.094 -0.164 0.000 1.065 51 V CA 0.947 63.167 62.300 -0.133 0.000 1.086 51 V CB -0.463 31.233 31.823 -0.212 0.000 0.700 51 V HN 0.486 nan 8.190 nan 0.000 0.467 52 Q N 1.479 121.262 119.800 -0.028 0.000 2.084 52 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 52 Q C 2.481 178.460 176.000 -0.035 0.000 0.978 52 Q CA 2.380 58.173 55.803 -0.016 0.000 0.844 52 Q CB -0.208 28.541 28.738 0.019 0.000 0.898 52 Q HN 0.750 nan 8.270 nan 0.000 0.426 53 R N -0.033 120.462 120.500 -0.008 0.000 2.075 53 R HA -0.136 4.205 4.340 0.001 0.000 0.232 53 R C 2.542 178.803 176.300 -0.066 0.000 1.126 53 R CA 1.143 57.229 56.100 -0.023 0.000 0.963 53 R CB -0.371 29.961 30.300 0.053 0.000 0.858 53 R HN 0.278 nan 8.270 nan 0.000 0.435 54 L N 0.408 121.648 121.223 0.028 0.000 2.013 54 L HA -0.198 4.143 4.340 0.001 0.000 0.212 54 L C 2.286 179.074 176.870 -0.136 0.000 1.073 54 L CA 2.451 57.291 54.840 0.000 0.000 0.753 54 L CB -0.946 40.966 42.059 -0.246 0.000 0.890 54 L HN 0.207 nan 8.230 nan 0.000 0.432 55 S N -1.494 114.098 115.700 -0.180 0.000 2.368 55 S HA -0.262 4.208 4.470 0.001 0.000 0.225 55 S C 2.028 176.612 174.600 -0.026 0.000 1.030 55 S CA 1.452 59.615 58.200 -0.061 0.000 0.999 55 S CB -0.350 62.852 63.200 0.003 0.000 0.844 55 S HN 0.703 nan 8.310 nan 0.000 0.459 56 Q N 1.141 120.902 119.800 -0.065 0.000 2.079 56 Q HA -0.007 4.334 4.340 0.001 0.000 0.200 56 Q C 2.007 177.945 176.000 -0.103 0.000 0.974 56 Q CA 1.601 57.365 55.803 -0.065 0.000 0.840 56 Q CB -0.197 28.495 28.738 -0.076 0.000 0.898 56 Q HN 0.318 nan 8.270 nan 0.000 0.430 57 K N -0.525 119.735 120.400 -0.233 0.000 2.097 57 K HA -0.034 4.287 4.320 0.001 0.000 0.205 57 K C 2.137 178.711 176.600 -0.044 0.000 1.050 57 K CA 1.599 57.719 56.287 -0.278 0.000 0.938 57 K CB -0.554 31.420 32.500 -0.878 0.000 0.718 57 K HN 0.274 nan 8.250 nan 0.000 0.442 58 T N 1.706 116.257 114.554 -0.004 0.000 2.777 58 T HA -0.129 4.222 4.350 0.001 0.000 0.266 58 T C 1.919 176.645 174.700 0.043 0.000 1.040 58 T CA 1.390 63.527 62.100 0.062 0.000 1.141 58 T CB -0.003 68.903 68.868 0.064 0.000 0.868 58 T HN 0.302 nan 8.240 nan 0.000 0.444 59 K N 1.086 121.531 120.400 0.075 0.000 2.097 59 K HA -0.134 4.187 4.320 0.001 0.000 0.206 59 K C 2.126 178.772 176.600 0.077 0.000 1.049 59 K CA 1.403 57.756 56.287 0.110 0.000 0.933 59 K CB -0.049 32.505 32.500 0.089 0.000 0.717 59 K HN 0.392 nan 8.250 nan 0.000 0.442 60 E N -0.261 119.969 120.200 0.049 0.000 2.085 60 E HA -0.207 4.144 4.350 0.001 0.000 0.194 60 E C 1.798 178.439 176.600 0.068 0.000 0.994 60 E CA 1.423 57.848 56.400 0.041 0.000 0.801 60 E CB -0.205 29.509 29.700 0.024 0.000 0.743 60 E HN 0.335 nan 8.360 nan 0.000 0.453 61 F N 0.906 120.795 119.950 -0.102 0.000 2.084 61 F HA -0.143 4.384 4.527 0.000 0.000 0.296 61 F C 2.009 177.740 175.800 -0.115 0.000 1.111 61 F CA 1.848 59.707 58.000 -0.234 0.000 1.224 61 F CB -0.391 38.238 39.000 -0.618 0.000 0.991 61 F HN 0.018 nan 8.300 nan 0.000 0.471 62 H N -0.944 118.031 119.070 -0.159 0.000 2.387 62 H HA -0.133 4.424 4.556 0.002 0.000 0.299 62 H C 1.850 177.066 175.328 -0.186 0.000 1.090 62 H CA 1.441 57.356 56.048 -0.222 0.000 1.332 62 H CB 0.006 29.772 29.762 0.007 0.000 1.386 62 H HN 0.206 nan 8.280 nan 0.000 0.516 63 M N 0.047 119.658 119.600 0.019 0.000 2.541 63 M HA 0.016 4.496 4.480 0.001 0.000 0.252 63 M C 1.890 178.154 176.300 -0.060 0.000 1.125 63 M CA 0.637 55.929 55.300 -0.013 0.000 1.091 63 M CB -0.209 32.400 32.600 0.014 0.000 1.420 63 M HN 0.238 nan 8.290 nan 0.000 0.486 64 S N -0.920 114.727 115.700 -0.088 0.000 2.512 64 S HA 0.234 4.705 4.470 0.001 0.000 0.216 64 S C 0.715 175.258 174.600 -0.095 0.000 1.006 64 S CA -0.531 57.613 58.200 -0.094 0.000 0.915 64 S CB 0.194 63.325 63.200 -0.115 0.000 0.824 64 S HN 0.397 nan 8.310 nan 0.000 0.497 65 I N 3.833 124.302 120.570 -0.169 0.000 2.692 65 I HA 0.234 4.404 4.170 0.001 0.000 0.284 65 I C 0.323 176.312 176.117 -0.214 0.000 1.159 65 I CA 0.190 61.352 61.300 -0.230 0.000 1.423 65 I CB 1.197 38.833 38.000 -0.606 0.000 1.380 65 I HN 0.418 nan 8.210 nan 0.000 0.580 66 T N 3.712 118.162 114.554 -0.173 0.000 2.950 66 T HA 0.496 4.846 4.350 0.001 0.000 0.288 66 T C -1.942 172.645 174.700 -0.189 0.000 1.035 66 T CA -1.743 60.268 62.100 -0.147 0.000 1.028 66 T CB 1.497 70.319 68.868 -0.077 0.000 1.109 66 T HN 0.349 nan 8.240 nan 0.000 0.514 67 P HA -0.154 nan 4.420 nan 0.000 0.216 67 P C 1.385 178.633 177.300 -0.086 0.000 1.153 67 P CA 1.219 64.207 63.100 -0.188 0.000 0.858 67 P CB 0.109 31.763 31.700 -0.078 0.000 0.789 68 E N 0.338 120.556 120.200 0.031 0.000 2.058 68 E HA -0.241 4.110 4.350 0.001 0.000 0.194 68 E C 1.852 178.497 176.600 0.075 0.000 0.997 68 E CA 1.327 57.796 56.400 0.114 0.000 0.801 68 E CB -0.261 29.485 29.700 0.076 0.000 0.746 68 E HN 0.303 nan 8.360 nan 0.000 0.450 69 E N 0.276 120.464 120.200 -0.020 0.000 2.106 69 E HA -0.170 4.181 4.350 0.001 0.000 0.192 69 E C 2.162 178.690 176.600 -0.120 0.000 0.984 69 E CA 1.010 57.386 56.400 -0.040 0.000 0.806 69 E CB 0.021 29.681 29.700 -0.067 0.000 0.750 69 E HN 0.224 nan 8.360 nan 0.000 0.458 70 K N 0.174 120.385 120.400 -0.314 0.000 2.057 70 K HA -0.151 4.170 4.320 0.001 0.000 0.207 70 K C 1.860 178.355 176.600 -0.176 0.000 1.049 70 K CA 1.393 57.385 56.287 -0.491 0.000 0.931 70 K CB -0.201 31.829 32.500 -0.784 0.000 0.714 70 K HN 0.224 nan 8.250 nan 0.000 0.440 71 W N 1.812 123.087 121.300 -0.042 0.000 2.363 71 W HA -0.172 4.489 4.660 0.002 0.000 0.296 71 W C 1.709 178.297 176.519 0.116 0.000 1.212 71 W CA 0.366 57.726 57.345 0.024 0.000 1.260 71 W CB -0.098 29.361 29.460 -0.001 0.000 1.131 71 W HN 0.091 nan 8.180 nan 0.000 0.530 72 D N -0.201 120.395 120.400 0.327 0.000 2.219 72 D HA -0.076 4.564 4.640 0.001 0.000 0.205 72 D C 1.852 178.346 176.300 0.324 0.000 0.970 72 D CA 1.155 55.345 54.000 0.316 0.000 0.851 72 D CB -0.303 40.617 40.800 0.200 0.000 0.943 72 D HN 0.213 nan 8.370 nan 0.000 0.488 73 L N -0.072 121.314 121.223 0.271 0.000 2.640 73 L HA 0.314 4.654 4.340 0.001 0.000 0.230 73 L C 0.821 177.899 176.870 0.347 0.000 1.123 73 L CA -0.381 54.626 54.840 0.278 0.000 0.900 73 L CB 0.169 42.422 42.059 0.323 0.000 1.146 73 L HN -0.156 nan 8.230 nan 0.000 0.484 74 A N 1.579 124.643 122.820 0.406 0.000 2.498 74 A HA 0.275 4.595 4.320 0.001 0.000 0.239 74 A C 0.519 178.329 177.584 0.377 0.000 1.068 74 A CA -0.340 51.924 52.037 0.379 0.000 0.766 74 A CB -0.102 19.122 19.000 0.374 0.000 1.003 74 A HN 0.339 nan 8.150 nan 0.000 0.497 75 I N -0.880 119.818 120.570 0.214 0.000 3.138 75 I HA 0.522 4.693 4.170 0.001 0.000 0.288 75 I C 1.688 177.882 176.117 0.128 0.000 1.148 75 I CA -0.224 61.130 61.300 0.091 0.000 1.315 75 I CB 0.273 38.158 38.000 -0.192 0.000 1.426 75 I HN 0.756 nan 8.210 nan 0.000 0.615 76 R N 3.342 123.876 120.500 0.058 0.000 2.127 76 R HA -0.081 4.260 4.340 0.001 0.000 0.238 76 R C 2.120 178.397 176.300 -0.037 0.000 1.134 76 R CA 2.002 58.120 56.100 0.031 0.000 0.975 76 R CB -1.986 28.316 30.300 0.004 0.000 0.865 76 R HN 0.960 nan 8.270 nan 0.000 0.447 77 A N -0.783 121.955 122.820 -0.136 0.000 2.070 77 A HA 0.011 4.332 4.320 0.001 0.000 0.220 77 A C 1.980 179.320 177.584 -0.406 0.000 1.159 77 A CA 1.430 53.280 52.037 -0.311 0.000 0.656 77 A CB -0.352 18.360 19.000 -0.479 0.000 0.800 77 A HN 0.734 nan 8.150 nan 0.000 0.453 78 Y N -2.095 118.223 120.300 0.029 0.000 2.444 78 Y HA 0.280 4.831 4.550 0.002 0.000 0.252 78 Y C 0.649 176.661 175.900 0.185 0.000 1.091 78 Y CA -0.106 58.071 58.100 0.130 0.000 1.276 78 Y CB 0.594 39.136 38.460 0.137 0.000 1.170 78 Y HN 0.300 nan 8.280 nan 0.000 0.517 79 N N 0.475 119.292 118.700 0.195 0.000 2.581 79 N HA 0.138 4.879 4.740 0.001 0.000 0.279 79 N C -0.104 175.376 175.510 -0.050 0.000 1.124 79 N CA -0.144 52.931 53.050 0.041 0.000 0.833 79 N CB 1.046 39.504 38.487 -0.048 0.000 1.338 79 N HN 0.044 nan 8.380 nan 0.000 0.533 80 K N 1.206 121.572 120.400 -0.057 0.000 2.360 80 K HA -0.069 4.252 4.320 0.001 0.000 0.201 80 K C 0.705 177.279 176.600 -0.045 0.000 1.046 80 K CA 1.028 57.289 56.287 -0.044 0.000 0.945 80 K CB 0.407 32.880 32.500 -0.045 0.000 0.750 80 K HN 0.601 nan 8.250 nan 0.000 0.464 81 E N -0.097 120.040 120.200 -0.105 0.000 2.268 81 E HA -0.114 4.236 4.350 0.001 0.000 0.195 81 E C 0.114 176.777 176.600 0.106 0.000 0.995 81 E CA 0.705 57.075 56.400 -0.051 0.000 0.836 81 E CB 0.017 29.648 29.700 -0.115 0.000 0.763 81 E HN 0.512 nan 8.360 nan 0.000 0.491 82 H N 0.698 119.794 119.070 0.043 0.000 2.483 82 H HA 0.151 4.707 4.556 0.001 0.000 0.224 82 H C 0.850 176.193 175.328 0.026 0.000 1.690 82 H CA -0.736 55.339 56.048 0.044 0.000 1.217 82 H CB 0.469 30.272 29.762 0.069 0.000 1.619 82 H HN -0.002 nan 8.280 nan 0.000 0.528 83 Q N 0.503 120.377 119.800 0.123 0.000 2.291 83 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 83 Q C 0.809 176.837 176.000 0.048 0.000 0.976 83 Q CA 1.019 56.860 55.803 0.063 0.000 0.875 83 Q CB 0.218 28.979 28.738 0.038 0.000 0.927 83 Q HN 0.666 nan 8.270 nan 0.000 0.450 84 D N 0.295 120.725 120.400 0.051 0.000 2.355 84 D HA -0.028 4.613 4.640 0.001 0.000 0.218 84 D C 0.063 176.377 176.300 0.023 0.000 1.004 84 D CA 0.386 54.402 54.000 0.027 0.000 0.880 84 D CB 0.213 41.024 40.800 0.018 0.000 0.911 84 D HN 0.280 nan 8.370 nan 0.000 0.528 85 Q N 0.858 120.681 119.800 0.039 0.000 2.571 85 Q HA 0.212 4.553 4.340 0.001 0.000 0.222 85 Q C 0.690 176.699 176.000 0.015 0.000 1.167 85 Q CA -0.255 55.565 55.803 0.029 0.000 0.966 85 Q CB 1.710 30.475 28.738 0.046 0.000 1.274 85 Q HN -0.036 nan 8.270 nan 0.000 0.552 86 V N 1.890 121.806 119.914 0.002 0.000 2.672 86 V HA -0.059 4.062 4.120 0.001 0.000 0.242 86 V C 1.763 177.850 176.094 -0.011 0.000 1.059 86 V CA 1.253 63.543 62.300 -0.017 0.000 1.081 86 V CB 0.104 31.921 31.823 -0.010 0.000 0.752 86 V HN 0.579 nan 8.190 nan 0.000 0.472 87 R N 0.165 120.683 120.500 0.030 0.000 2.121 87 R HA 0.405 4.746 4.340 0.001 0.000 0.206 87 R C 0.968 177.345 176.300 0.128 0.000 1.094 87 R CA 0.703 56.860 56.100 0.095 0.000 1.055 87 R CB 0.045 30.383 30.300 0.063 0.000 0.964 87 R HN 0.392 nan 8.270 nan 0.000 0.473 88 A N 1.064 123.911 122.820 0.044 0.000 2.328 88 A HA 0.620 4.941 4.320 0.001 0.000 0.284 88 A C 0.256 177.821 177.584 -0.031 0.000 1.160 88 A CA 0.391 52.412 52.037 -0.028 0.000 0.818 88 A CB 0.691 19.648 19.000 -0.072 0.000 1.087 88 A HN 0.448 nan 8.150 nan 0.000 0.504 89 G N 0.102 108.839 108.800 -0.105 0.000 2.293 89 G HA2 0.185 4.146 3.960 0.001 0.000 0.282 89 G HA3 0.185 4.146 3.960 0.001 0.000 0.282 89 G C -1.236 173.811 174.900 0.244 0.000 1.299 89 G CA -0.652 44.475 45.100 0.045 0.000 1.018 89 G HN 0.993 nan 8.290 nan 0.000 0.478 90 Y N 0.375 120.863 120.300 0.314 0.000 2.313 90 Y HA 0.666 5.216 4.550 0.000 0.000 0.332 90 Y C -0.494 175.550 175.900 0.239 0.000 1.071 90 Y CA -0.194 58.121 58.100 0.358 0.000 1.169 90 Y CB 1.134 39.742 38.460 0.245 0.000 1.192 90 Y HN 0.433 nan 8.280 nan 0.000 0.487 91 Y N 6.047 126.231 120.300 -0.192 0.000 2.478 91 Y HA 0.326 4.876 4.550 0.001 0.000 0.329 91 Y C -0.747 174.914 175.900 -0.398 0.000 0.967 91 Y CA -1.277 56.712 58.100 -0.184 0.000 1.255 91 Y CB 0.199 38.622 38.460 -0.062 0.000 1.103 91 Y HN 0.425 nan 8.280 nan 0.000 0.497 92 L N 2.317 123.084 121.223 -0.761 0.000 2.452 92 L HA 0.275 4.616 4.340 0.001 0.000 0.267 92 L C 0.834 177.474 176.870 -0.384 0.000 1.188 92 L CA 0.103 54.616 54.840 -0.545 0.000 0.821 92 L CB 0.544 42.122 42.059 -0.801 0.000 1.102 92 L HN 0.651 nan 8.230 nan 0.000 0.470 93 S N 1.679 117.256 115.700 -0.204 0.000 2.614 93 S HA 0.628 5.099 4.470 0.001 0.000 0.265 93 S C -0.180 174.362 174.600 -0.097 0.000 1.303 93 S CA -0.645 57.482 58.200 -0.121 0.000 1.000 93 S CB 0.610 63.743 63.200 -0.111 0.000 0.935 93 S HN 0.389 nan 8.310 nan 0.000 0.551 94 I N 1.764 122.317 120.570 -0.030 0.000 2.464 94 I HA 0.320 4.490 4.170 0.001 0.000 0.277 94 I C -2.629 173.477 176.117 -0.019 0.000 1.040 94 I CA -2.484 58.821 61.300 0.008 0.000 1.153 94 I CB 1.491 39.533 38.000 0.070 0.000 1.274 94 I HN 0.397 nan 8.210 nan 0.000 0.469 95 P HA 0.010 nan 4.420 nan 0.000 0.260 95 P C 1.038 178.317 177.300 -0.035 0.000 1.172 95 P CA 0.918 63.990 63.100 -0.047 0.000 0.760 95 P CB 0.553 32.230 31.700 -0.038 0.000 0.773 96 G N 2.604 111.369 108.800 -0.058 0.000 2.205 96 G HA2 -0.261 3.699 3.960 0.001 0.000 0.261 96 G HA3 -0.261 3.699 3.960 0.001 0.000 0.261 96 G C 0.976 175.854 174.900 -0.037 0.000 0.980 96 G CA 0.321 45.393 45.100 -0.048 0.000 0.632 96 G HN 0.518 nan 8.290 nan 0.000 0.533 97 K N -0.819 119.564 120.400 -0.029 0.000 2.665 97 K HA 0.209 4.529 4.320 0.001 0.000 0.197 97 K C 0.659 177.262 176.600 0.004 0.000 1.463 97 K CA 0.649 56.932 56.287 -0.007 0.000 1.107 97 K CB 0.835 33.344 32.500 0.015 0.000 1.584 97 K HN 0.384 nan 8.250 nan 0.000 0.558 98 K N 0.824 121.225 120.400 0.001 0.000 2.507 98 K HA 0.499 4.820 4.320 0.001 0.000 0.252 98 K C 0.104 176.688 176.600 -0.028 0.000 0.943 98 K CA -0.064 56.236 56.287 0.021 0.000 0.808 98 K CB 1.840 34.377 32.500 0.061 0.000 1.142 98 K HN -0.037 nan 8.250 nan 0.000 0.426 99 A N 4.188 126.993 122.820 -0.026 0.000 1.903 99 A HA 0.050 4.370 4.320 0.001 0.000 0.213 99 A C 0.657 178.193 177.584 -0.080 0.000 1.185 99 A CA 0.451 52.436 52.037 -0.086 0.000 0.628 99 A CB -0.013 18.939 19.000 -0.080 0.000 0.830 99 A HN 0.470 nan 8.150 nan 0.000 0.446 100 V N 1.583 121.445 119.914 -0.087 0.000 2.843 100 V HA 0.323 4.443 4.120 0.001 0.000 0.305 100 V C -0.144 175.826 176.094 -0.207 0.000 1.065 100 V CA 0.182 62.319 62.300 -0.272 0.000 1.116 100 V CB 0.877 32.432 31.823 -0.446 0.000 0.968 100 V HN 0.724 nan 8.190 nan 0.000 0.487 101 E N 4.588 124.638 120.200 -0.251 0.000 2.383 101 E HA 0.801 5.152 4.350 0.001 0.000 0.275 101 E C -1.283 175.156 176.600 -0.268 0.000 0.918 101 E CA -0.790 55.493 56.400 -0.195 0.000 0.764 101 E CB 2.295 31.947 29.700 -0.080 0.000 1.252 101 E HN 0.737 nan 8.360 nan 0.000 0.449 102 S N 0.856 116.348 115.700 -0.347 0.000 2.615 102 S HA 0.649 5.119 4.470 0.001 0.000 0.269 102 S C -1.561 172.785 174.600 -0.424 0.000 1.161 102 S CA -1.017 57.007 58.200 -0.293 0.000 0.817 102 S CB 1.214 64.241 63.200 -0.289 0.000 1.131 102 S HN 0.581 nan 8.310 nan 0.000 0.467 103 F N 1.238 121.053 119.950 -0.225 0.000 2.507 103 F HA 0.694 5.222 4.527 0.002 0.000 0.328 103 F C -0.525 175.306 175.800 0.053 0.000 1.136 103 F CA -0.829 57.136 58.000 -0.058 0.000 0.930 103 F CB 1.373 40.525 39.000 0.253 0.000 1.166 103 F HN 1.034 nan 8.300 nan 0.000 0.436 104 C N 8.327 127.342 119.300 -0.475 0.000 2.351 104 C HA 0.815 5.275 4.460 0.001 0.000 0.326 104 C C -1.184 173.524 174.990 -0.470 0.000 1.272 104 C CA -0.397 58.410 59.018 -0.351 0.000 1.650 104 C CB -0.515 27.107 27.740 -0.197 0.000 2.257 104 C HN 0.823 nan 8.230 nan 0.000 0.505 105 Y N 4.579 124.649 120.300 -0.383 0.000 2.545 105 Y HA 0.832 5.382 4.550 0.001 0.000 0.348 105 Y C -1.013 174.844 175.900 -0.071 0.000 1.002 105 Y CA -1.523 56.374 58.100 -0.339 0.000 1.039 105 Y CB 0.469 38.682 38.460 -0.411 0.000 1.271 105 Y HN 0.594 nan 8.280 nan 0.000 0.467 106 L N 1.269 122.495 121.223 0.006 0.000 2.491 106 L HA 0.432 4.773 4.340 0.001 0.000 0.264 106 L C 0.117 176.761 176.870 -0.376 0.000 1.053 106 L CA -1.560 53.251 54.840 -0.048 0.000 0.858 106 L CB 0.681 42.772 42.059 0.054 0.000 1.519 106 L HN 0.734 nan 8.230 nan 0.000 0.508 107 N N 1.272 119.566 118.700 -0.676 0.000 2.294 107 N HA -0.042 4.699 4.740 0.001 0.000 0.263 107 N C -1.993 173.074 175.510 -0.738 0.000 1.281 107 N CA -0.748 51.625 53.050 -1.129 0.000 0.846 107 N CB 1.052 38.751 38.487 -1.312 0.000 1.061 107 N HN 0.239 nan 8.380 nan 0.000 0.478 108 P HA -0.004 nan 4.420 nan 0.000 0.226 108 P C 0.350 177.663 177.300 0.022 0.000 1.153 108 P CA 0.782 63.796 63.100 -0.143 0.000 0.777 108 P CB 0.290 31.950 31.700 -0.067 0.000 0.794 109 N N -1.183 117.532 118.700 0.024 0.000 2.461 109 N HA 0.000 4.741 4.740 0.001 0.000 0.188 109 N C -0.078 175.591 175.510 0.264 0.000 1.134 109 N CA 0.437 53.581 53.050 0.156 0.000 0.878 109 N CB -0.281 38.326 38.487 0.201 0.000 0.972 109 N HN 0.108 nan 8.380 nan 0.000 0.456 110 F N 2.051 122.004 119.950 0.005 0.000 2.619 110 F HA 0.135 4.663 4.527 0.002 0.000 0.350 110 F C 1.362 177.184 175.800 0.035 0.000 1.259 110 F CA -1.006 56.940 58.000 -0.089 0.000 1.204 110 F CB -1.259 37.662 39.000 -0.132 0.000 1.556 110 F HN -0.209 nan 8.300 nan 0.000 0.650 111 T N -0.810 113.909 114.554 0.276 0.000 2.897 111 T HA 0.374 4.725 4.350 0.001 0.000 0.278 111 T C -1.770 173.028 174.700 0.164 0.000 0.981 111 T CA -2.099 60.118 62.100 0.195 0.000 0.973 111 T CB 1.817 70.784 68.868 0.166 0.000 1.092 111 T HN 0.005 nan 8.240 nan 0.000 0.543 112 P HA -0.064 nan 4.420 nan 0.000 0.219 112 P C 0.877 178.224 177.300 0.079 0.000 1.146 112 P CA 1.039 64.190 63.100 0.085 0.000 0.808 112 P CB -0.091 31.650 31.700 0.069 0.000 0.779 113 D N -3.362 117.092 120.400 0.089 0.000 2.340 113 D HA -0.100 4.540 4.640 0.001 0.000 0.220 113 D C 0.692 177.042 176.300 0.084 0.000 1.039 113 D CA 0.029 54.069 54.000 0.067 0.000 0.866 113 D CB -1.266 39.562 40.800 0.046 0.000 0.913 113 D HN 0.204 nan 8.370 nan 0.000 0.523 114 H N 1.361 120.453 119.070 0.037 0.000 2.928 114 H HA 0.052 4.609 4.556 0.001 0.000 0.338 114 H C -1.566 173.746 175.328 -0.026 0.000 1.047 114 H CA -0.963 55.107 56.048 0.036 0.000 1.435 114 H CB 1.591 31.412 29.762 0.097 0.000 1.428 114 H HN -0.164 nan 8.280 nan 0.000 0.590 115 P HA -0.125 nan 4.420 nan 0.000 0.218 115 P C 1.406 178.694 177.300 -0.020 0.000 1.148 115 P CA 1.146 64.204 63.100 -0.070 0.000 0.822 115 P CB 0.351 31.966 31.700 -0.140 0.000 0.784 116 R N -1.041 119.517 120.500 0.097 0.000 2.193 116 R HA 0.073 4.414 4.340 0.001 0.000 0.213 116 R C 2.019 178.129 176.300 -0.318 0.000 1.055 116 R CA 0.727 56.657 56.100 -0.284 0.000 0.995 116 R CB -0.943 28.921 30.300 -0.727 0.000 0.893 116 R HN 0.265 nan 8.270 nan 0.000 0.459 117 I N 1.021 121.503 120.570 -0.147 0.000 2.333 117 I HA -0.170 4.000 4.170 0.001 0.000 0.246 117 I C 2.233 178.309 176.117 -0.070 0.000 1.106 117 I CA 1.028 62.258 61.300 -0.117 0.000 1.411 117 I CB -0.807 37.171 38.000 -0.036 0.000 1.082 117 I HN 0.096 nan 8.210 nan 0.000 0.420 118 Q N 0.731 120.508 119.800 -0.038 0.000 2.124 118 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 118 Q C 2.241 178.206 176.000 -0.059 0.000 0.977 118 Q CA 1.735 57.517 55.803 -0.035 0.000 0.850 118 Q CB -0.271 28.453 28.738 -0.022 0.000 0.901 118 Q HN 0.511 nan 8.270 nan 0.000 0.429 119 A N 0.572 123.337 122.820 -0.092 0.000 2.206 119 A HA -0.044 4.277 4.320 0.001 0.000 0.211 119 A C 0.488 178.001 177.584 -0.118 0.000 1.158 119 A CA 0.356 52.331 52.037 -0.105 0.000 0.761 119 A CB -0.082 18.838 19.000 -0.133 0.000 0.801 119 A HN 0.387 nan 8.150 nan 0.000 0.473 120 K N 0.104 120.427 120.400 -0.128 0.000 3.117 120 K HA -0.117 4.204 4.320 0.001 0.000 0.269 120 K C -0.633 175.879 176.600 -0.146 0.000 1.098 120 K CA 0.789 57.008 56.287 -0.113 0.000 0.785 120 K CB -2.554 29.906 32.500 -0.066 0.000 1.242 120 K HN 0.486 nan 8.250 nan 0.000 0.491 121 T N 2.266 116.664 114.554 -0.259 0.000 2.870 121 T HA 0.183 4.533 4.350 0.001 0.000 0.300 121 T C -2.097 172.504 174.700 -0.165 0.000 0.989 121 T CA -0.991 60.906 62.100 -0.338 0.000 1.139 121 T CB 0.667 69.114 68.868 -0.700 0.000 0.920 121 T HN -0.008 nan 8.240 nan 0.000 0.537 122 P HA 0.004 nan 4.420 nan 0.000 0.266 122 P C 1.010 178.369 177.300 0.099 0.000 1.186 122 P CA 0.802 63.918 63.100 0.027 0.000 0.767 122 P CB 0.171 31.932 31.700 0.102 0.000 0.820 123 T N -1.757 112.834 114.554 0.062 0.000 6.412 123 T HA -0.263 4.088 4.350 0.001 0.000 0.279 123 T C 0.063 174.686 174.700 -0.128 0.000 2.177 123 T CA 1.083 63.182 62.100 -0.002 0.000 3.599 123 T CB -2.898 65.990 68.868 0.032 0.000 1.259 123 T HN 0.610 nan 8.240 nan 0.000 1.146 124 H N 1.953 120.936 119.070 -0.144 0.000 2.488 124 H HA 0.836 5.393 4.556 0.001 0.000 0.322 124 H C 0.206 175.416 175.328 -0.197 0.000 1.078 124 H CA -0.352 55.510 56.048 -0.311 0.000 1.260 124 H CB 1.170 30.544 29.762 -0.646 0.000 1.425 124 H HN 0.613 nan 8.280 nan 0.000 0.471 125 E N 1.292 121.507 120.200 0.025 0.000 2.383 125 E HA 0.360 4.711 4.350 0.001 0.000 0.275 125 E C -0.972 175.701 176.600 0.122 0.000 0.918 125 E CA -1.047 55.384 56.400 0.051 0.000 0.764 125 E CB 2.809 32.537 29.700 0.046 0.000 1.252 125 E HN 0.203 nan 8.360 nan 0.000 0.449 126 V N 2.803 122.770 119.914 0.088 0.000 2.488 126 V HA 0.088 4.209 4.120 0.001 0.000 0.277 126 V C 0.279 176.413 176.094 0.068 0.000 1.046 126 V CA -0.687 61.681 62.300 0.114 0.000 0.986 126 V CB 0.438 32.319 31.823 0.096 0.000 0.989 126 V HN 0.572 nan 8.190 nan 0.000 0.475 127 N N 2.622 121.362 118.700 0.067 0.000 2.416 127 N HA 0.225 4.966 4.740 0.001 0.000 0.246 127 N C -0.267 175.149 175.510 -0.157 0.000 1.260 127 N CA -0.094 52.898 53.050 -0.097 0.000 0.897 127 N CB 1.414 39.832 38.487 -0.116 0.000 1.110 127 N HN 0.648 nan 8.380 nan 0.000 0.439 128 V N -1.222 118.498 119.914 -0.324 0.000 2.581 128 V HA 0.757 4.878 4.120 0.001 0.000 0.303 128 V C -0.981 174.935 176.094 -0.298 0.000 1.041 128 V CA -0.897 61.302 62.300 -0.168 0.000 0.907 128 V CB 1.034 32.839 31.823 -0.030 0.000 0.994 128 V HN 0.566 nan 8.190 nan 0.000 0.442 129 W N 2.828 124.266 121.300 0.230 0.000 2.950 129 W HA 0.743 5.404 4.660 0.003 0.000 0.340 129 W C -2.169 174.441 176.519 0.152 0.000 1.139 129 W CA -1.599 55.879 57.345 0.221 0.000 1.188 129 W CB 1.603 31.146 29.460 0.140 0.000 1.426 129 W HN 0.530 nan 8.180 nan 0.000 0.531 130 P HA 0.003 nan 4.420 nan 0.000 0.274 130 P C -0.410 177.041 177.300 0.252 0.000 1.260 130 P CA -0.126 63.098 63.100 0.206 0.000 0.793 130 P CB 0.720 32.406 31.700 -0.023 0.000 1.048 131 D N -0.085 120.451 120.400 0.227 0.000 2.458 131 D HA -0.064 4.577 4.640 0.001 0.000 0.243 131 D C 1.136 177.558 176.300 0.202 0.000 1.146 131 D CA 0.128 54.243 54.000 0.190 0.000 0.877 131 D CB 0.694 41.584 40.800 0.150 0.000 1.176 131 D HN 0.339 nan 8.370 nan 0.000 0.461 132 E N 1.864 122.152 120.200 0.146 0.000 2.110 132 E HA -0.192 4.159 4.350 0.001 0.000 0.193 132 E C 1.698 178.355 176.600 0.096 0.000 0.988 132 E CA 2.201 58.673 56.400 0.121 0.000 0.804 132 E CB -0.232 29.510 29.700 0.069 0.000 0.745 132 E HN 0.641 nan 8.360 nan 0.000 0.458 133 T N -1.865 112.731 114.554 0.070 0.000 2.915 133 T HA -0.061 4.289 4.350 0.001 0.000 0.269 133 T C 1.711 176.416 174.700 0.009 0.000 1.071 133 T CA 1.140 63.261 62.100 0.036 0.000 1.132 133 T CB -0.154 68.731 68.868 0.027 0.000 0.878 133 T HN 0.106 nan 8.240 nan 0.000 0.479 134 K N 0.015 120.427 120.400 0.020 0.000 2.262 134 K HA 0.062 4.383 4.320 0.001 0.000 0.200 134 K C 0.529 176.937 176.600 -0.320 0.000 1.049 134 K CA 0.591 56.812 56.287 -0.110 0.000 0.979 134 K CB 0.200 32.669 32.500 -0.052 0.000 0.773 134 K HN 0.506 nan 8.250 nan 0.000 0.474 135 H N 0.732 119.830 119.070 0.046 0.000 2.379 135 H HA 0.208 4.764 4.556 0.001 0.000 0.229 135 H C -2.633 172.754 175.328 0.099 0.000 1.423 135 H CA -2.112 53.976 56.048 0.067 0.000 1.375 135 H CB 0.732 30.544 29.762 0.084 0.000 1.592 135 H HN 0.005 nan 8.280 nan 0.000 0.507 136 P HA 0.024 nan 4.420 nan 0.000 0.263 136 P C 1.256 178.618 177.300 0.104 0.000 1.195 136 P CA 1.064 64.216 63.100 0.087 0.000 0.762 136 P CB 0.697 32.420 31.700 0.038 0.000 0.799 137 G N 2.867 111.718 108.800 0.085 0.000 2.205 137 G HA2 -0.393 3.568 3.960 0.001 0.000 0.261 137 G HA3 -0.393 3.568 3.960 0.001 0.000 0.261 137 G C 0.659 175.621 174.900 0.103 0.000 0.980 137 G CA 0.289 45.431 45.100 0.070 0.000 0.632 137 G HN 0.489 nan 8.290 nan 0.000 0.533 138 F N 1.181 121.136 119.950 0.008 0.000 2.075 138 F HA -0.014 4.513 4.527 -0.001 0.000 0.297 138 F C 2.663 178.386 175.800 -0.128 0.000 1.113 138 F CA 2.728 60.720 58.000 -0.013 0.000 1.218 138 F CB -0.404 38.591 39.000 -0.008 0.000 0.984 138 F HN 0.343 nan 8.300 nan 0.000 0.472 139 Q N 0.126 119.680 119.800 -0.409 0.000 2.061 139 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 139 Q C 1.873 177.423 176.000 -0.749 0.000 0.984 139 Q CA 2.172 57.376 55.803 -0.998 0.000 0.846 139 Q CB -0.316 27.823 28.738 -0.998 0.000 0.902 139 Q HN 0.421 nan 8.270 nan 0.000 0.421 140 D N -0.155 120.013 120.400 -0.386 0.000 2.117 140 D HA -0.168 4.473 4.640 0.001 0.000 0.197 140 D C 1.606 177.800 176.300 -0.177 0.000 0.987 140 D CA 0.943 54.800 54.000 -0.238 0.000 0.829 140 D CB -0.405 40.329 40.800 -0.110 0.000 0.961 140 D HN 0.281 nan 8.370 nan 0.000 0.460 141 F N 1.791 121.596 119.950 -0.242 0.000 2.102 141 F HA -0.153 4.375 4.527 0.000 0.000 0.298 141 F C 2.252 177.941 175.800 -0.186 0.000 1.105 141 F CA 1.678 59.578 58.000 -0.165 0.000 1.239 141 F CB -0.199 38.724 39.000 -0.128 0.000 0.991 141 F HN -0.066 nan 8.300 nan 0.000 0.474 142 A N -0.217 122.357 122.820 -0.410 0.000 1.969 142 A HA -0.141 4.180 4.320 0.001 0.000 0.218 142 A C 2.103 179.563 177.584 -0.206 0.000 1.169 142 A CA 1.676 53.484 52.037 -0.381 0.000 0.635 142 A CB -0.760 17.774 19.000 -0.776 0.000 0.810 142 A HN 0.557 nan 8.150 nan 0.000 0.445 143 E N -1.012 118.996 120.200 -0.320 0.000 2.107 143 E HA -0.210 4.141 4.350 0.001 0.000 0.191 143 E C 2.212 178.755 176.600 -0.096 0.000 0.982 143 E CA 1.200 57.497 56.400 -0.171 0.000 0.809 143 E CB -0.099 29.482 29.700 -0.198 0.000 0.756 143 E HN 0.650 nan 8.360 nan 0.000 0.459 144 Q N 0.247 119.982 119.800 -0.109 0.000 2.124 144 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 144 Q C 1.804 177.738 176.000 -0.110 0.000 0.977 144 Q CA 1.458 57.235 55.803 -0.043 0.000 0.850 144 Q CB -0.427 28.250 28.738 -0.101 0.000 0.901 144 Q HN 0.390 nan 8.270 nan 0.000 0.429 145 Y N -0.472 119.610 120.300 -0.362 0.000 2.181 145 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 145 Y C 1.942 177.721 175.900 -0.202 0.000 1.146 145 Y CA 1.872 59.781 58.100 -0.317 0.000 1.164 145 Y CB -0.685 37.545 38.460 -0.382 0.000 0.982 145 Y HN 0.304 nan 8.280 nan 0.000 0.515 146 Y N -0.798 119.249 120.300 -0.421 0.000 2.114 146 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 146 Y C 1.860 177.342 175.900 -0.697 0.000 1.165 146 Y CA 2.273 59.986 58.100 -0.646 0.000 1.148 146 Y CB -0.841 37.250 38.460 -0.615 0.000 0.972 146 Y HN 0.227 nan 8.280 nan 0.000 0.504 147 W N 0.152 121.432 121.300 -0.033 0.000 2.436 147 W HA -0.114 4.545 4.660 -0.001 0.000 0.284 147 W C 2.045 178.486 176.519 -0.130 0.000 1.225 147 W CA 0.476 57.777 57.345 -0.073 0.000 1.271 147 W CB -0.186 29.228 29.460 -0.077 0.000 1.114 147 W HN 0.025 nan 8.180 nan 0.000 0.559 148 D N -0.003 120.359 120.400 -0.064 0.000 2.097 148 D HA -0.176 4.464 4.640 0.001 0.000 0.195 148 D C 2.239 178.369 176.300 -0.284 0.000 0.989 148 D CA 1.305 55.232 54.000 -0.121 0.000 0.827 148 D CB -0.907 39.826 40.800 -0.112 0.000 0.966 148 D HN 0.033 nan 8.370 nan 0.000 0.456 149 V N 0.192 119.684 119.914 -0.704 0.000 2.719 149 V HA -0.132 3.988 4.120 0.001 0.000 0.252 149 V C 1.911 177.577 176.094 -0.713 0.000 1.065 149 V CA 0.832 62.605 62.300 -0.878 0.000 1.086 149 V CB -0.397 30.622 31.823 -1.339 0.000 0.700 149 V HN 0.035 nan 8.190 nan 0.000 0.467 150 F N 1.791 121.326 119.950 -0.692 0.000 2.134 150 F HA 0.013 4.540 4.527 0.000 0.000 0.299 150 F C 2.117 177.970 175.800 0.087 0.000 1.097 150 F CA 2.001 59.917 58.000 -0.140 0.000 1.264 150 F CB -0.844 38.152 39.000 -0.006 0.000 1.001 150 F HN 0.198 nan 8.300 nan 0.000 0.479 151 G N 0.450 109.435 108.800 0.309 0.000 2.402 151 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 151 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 151 G C 1.583 176.606 174.900 0.205 0.000 1.162 151 G CA 0.901 46.179 45.100 0.297 0.000 0.777 151 G HN 0.442 nan 8.290 nan 0.000 0.539 152 L N 1.280 122.581 121.223 0.130 0.000 2.012 152 L HA -0.028 4.312 4.340 0.001 0.000 0.210 152 L C 2.823 179.665 176.870 -0.046 0.000 1.073 152 L CA 2.609 57.510 54.840 0.102 0.000 0.748 152 L CB -0.808 41.222 42.059 -0.048 0.000 0.891 152 L HN 0.157 nan 8.230 nan 0.000 0.431 153 S N -0.674 114.977 115.700 -0.082 0.000 2.382 153 S HA -0.158 4.313 4.470 0.001 0.000 0.228 153 S C 1.958 176.489 174.600 -0.115 0.000 1.027 153 S CA 1.362 59.503 58.200 -0.099 0.000 0.991 153 S CB -0.386 62.791 63.200 -0.039 0.000 0.823 153 S HN 0.599 nan 8.310 nan 0.000 0.469 154 S N 1.757 117.440 115.700 -0.028 0.000 2.368 154 S HA -0.032 4.438 4.470 0.001 0.000 0.225 154 S C 2.282 176.860 174.600 -0.035 0.000 1.030 154 S CA 0.959 59.173 58.200 0.023 0.000 0.999 154 S CB -0.499 62.746 63.200 0.074 0.000 0.844 154 S HN 0.618 nan 8.310 nan 0.000 0.459 155 A N 1.482 124.211 122.820 -0.152 0.000 1.902 155 A HA 0.007 4.327 4.320 0.001 0.000 0.217 155 A C 2.106 179.594 177.584 -0.160 0.000 1.181 155 A CA 1.099 52.948 52.037 -0.313 0.000 0.623 155 A CB -0.718 17.724 19.000 -0.929 0.000 0.818 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 L N -0.668 120.511 121.223 -0.073 0.000 2.083 156 L HA -0.163 4.178 4.340 0.001 0.000 0.209 156 L C 2.467 179.450 176.870 0.189 0.000 1.083 156 L CA 0.935 55.818 54.840 0.071 0.000 0.752 156 L CB -0.507 41.631 42.059 0.131 0.000 0.899 156 L HN 0.369 nan 8.230 nan 0.000 0.433 157 L N -0.429 120.868 121.223 0.123 0.000 2.141 157 L HA -0.201 4.139 4.340 0.001 0.000 0.209 157 L C 2.566 179.621 176.870 0.308 0.000 1.094 157 L CA 1.188 56.153 54.840 0.209 0.000 0.763 157 L CB -0.422 41.685 42.059 0.080 0.000 0.908 157 L HN 0.242 nan 8.230 nan 0.000 0.437 158 K N -0.016 120.488 120.400 0.173 0.000 2.097 158 K HA -0.099 4.222 4.320 0.001 0.000 0.205 158 K C 2.164 178.850 176.600 0.142 0.000 1.050 158 K CA 1.248 57.623 56.287 0.147 0.000 0.938 158 K CB -0.415 32.119 32.500 0.056 0.000 0.718 158 K HN 0.378 nan 8.250 nan 0.000 0.442 159 G N 0.252 109.110 108.800 0.096 0.000 2.418 159 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 159 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 159 G C 1.185 176.129 174.900 0.075 0.000 1.158 159 G CA 0.676 45.792 45.100 0.027 0.000 0.771 159 G HN 0.220 nan 8.290 nan 0.000 0.545 160 Y N 1.204 121.616 120.300 0.187 0.000 2.242 160 Y HA 0.093 4.644 4.550 0.001 0.000 0.291 160 Y C 3.088 179.251 175.900 0.438 0.000 1.137 160 Y CA 0.806 59.088 58.100 0.303 0.000 1.181 160 Y CB -0.170 38.431 38.460 0.234 0.000 0.989 160 Y HN 0.268 nan 8.280 nan 0.000 0.527 161 A N 0.070 123.244 122.820 0.589 0.000 1.877 161 A HA -0.152 4.168 4.320 0.001 0.000 0.216 161 A C 2.199 179.858 177.584 0.125 0.000 1.186 161 A CA 1.547 53.780 52.037 0.327 0.000 0.620 161 A CB -1.092 18.041 19.000 0.221 0.000 0.822 161 A HN 0.449 nan 8.150 nan 0.000 0.443 162 L N -0.680 120.613 121.223 0.117 0.000 2.079 162 L HA -0.214 4.126 4.340 0.001 0.000 0.210 162 L C 3.056 179.962 176.870 0.059 0.000 1.081 162 L CA 1.022 55.891 54.840 0.048 0.000 0.752 162 L CB -0.562 41.517 42.059 0.033 0.000 0.896 162 L HN 0.452 nan 8.230 nan 0.000 0.433 163 A N -0.088 122.804 122.820 0.120 0.000 1.933 163 A HA -0.126 4.195 4.320 0.001 0.000 0.218 163 A C 2.107 179.806 177.584 0.192 0.000 1.175 163 A CA 1.328 53.461 52.037 0.160 0.000 0.628 163 A CB -0.535 18.598 19.000 0.223 0.000 0.814 163 A HN 0.411 nan 8.150 nan 0.000 0.444 164 L N -1.215 120.108 121.223 0.167 0.000 2.591 164 L HA 0.220 4.561 4.340 0.001 0.000 0.228 164 L C 1.483 178.310 176.870 -0.072 0.000 1.133 164 L CA 0.496 55.374 54.840 0.063 0.000 0.880 164 L CB -0.026 42.097 42.059 0.108 0.000 1.033 164 L HN 0.581 nan 8.230 nan 0.000 0.450 165 G N -0.108 108.646 108.800 -0.077 0.000 2.132 165 G HA2 -0.203 3.758 3.960 0.001 0.000 0.228 165 G HA3 -0.203 3.758 3.960 0.001 0.000 0.228 165 G C 0.076 174.834 174.900 -0.237 0.000 1.000 165 G CA -0.168 44.849 45.100 -0.138 0.000 0.693 165 G HN 0.162 nan 8.290 nan 0.000 0.515 166 K N 0.462 120.690 120.400 -0.287 0.000 2.238 166 K HA 0.555 4.876 4.320 0.001 0.000 0.239 166 K C 0.566 177.061 176.600 -0.175 0.000 0.987 166 K CA -0.687 55.368 56.287 -0.387 0.000 0.857 166 K CB 1.443 33.421 32.500 -0.871 0.000 1.154 166 K HN 0.532 nan 8.250 nan 0.000 0.439 167 E N 0.212 120.350 120.200 -0.104 0.000 2.418 167 E HA -0.069 4.282 4.350 0.001 0.000 0.261 167 E C 0.792 177.412 176.600 0.034 0.000 1.070 167 E CA 0.199 56.589 56.400 -0.018 0.000 0.931 167 E CB 0.393 30.096 29.700 0.005 0.000 0.954 167 E HN 0.616 nan 8.360 nan 0.000 0.439 168 E N 2.439 122.667 120.200 0.046 0.000 2.267 168 E HA -0.297 4.053 4.350 0.001 0.000 0.197 168 E C 0.402 177.071 176.600 0.115 0.000 0.998 168 E CA 1.590 58.038 56.400 0.080 0.000 0.830 168 E CB -0.356 29.380 29.700 0.059 0.000 0.751 168 E HN 0.659 nan 8.360 nan 0.000 0.491 169 N N -0.449 118.311 118.700 0.099 0.000 2.313 169 N HA 0.086 4.827 4.740 0.001 0.000 0.207 169 N C 0.495 176.073 175.510 0.113 0.000 1.141 169 N CA -0.247 52.865 53.050 0.104 0.000 0.830 169 N CB -0.037 38.486 38.487 0.059 0.000 1.008 169 N HN 0.128 nan 8.380 nan 0.000 0.481 170 F N 0.468 120.380 119.950 -0.064 0.000 2.091 170 F HA -0.201 4.327 4.527 0.001 0.000 0.299 170 F C 1.031 176.769 175.800 -0.103 0.000 1.103 170 F CA 1.737 59.629 58.000 -0.180 0.000 1.228 170 F CB 0.042 38.798 39.000 -0.405 0.000 0.984 170 F HN 0.017 nan 8.300 nan 0.000 0.477 171 F N -0.543 119.567 119.950 0.267 0.000 2.437 171 F HA 0.279 4.807 4.527 0.001 0.000 0.288 171 F C 2.407 178.307 175.800 0.167 0.000 1.085 171 F CA 0.666 58.781 58.000 0.191 0.000 1.430 171 F CB -1.420 37.688 39.000 0.179 0.000 1.120 171 F HN -0.040 nan 8.300 nan 0.000 0.556 172 A N 1.296 124.308 122.820 0.320 0.000 2.019 172 A HA -0.198 4.123 4.320 0.001 0.000 0.219 172 A C 2.284 179.990 177.584 0.203 0.000 1.164 172 A CA 1.649 53.842 52.037 0.260 0.000 0.644 172 A CB -0.868 18.254 19.000 0.204 0.000 0.805 172 A HN 0.475 nan 8.150 nan 0.000 0.449 173 R N -1.453 119.093 120.500 0.075 0.000 2.237 173 R HA -0.093 4.248 4.340 0.001 0.000 0.219 173 R C 0.993 177.213 176.300 -0.133 0.000 1.080 173 R CA 1.533 57.594 56.100 -0.066 0.000 0.995 173 R CB -0.581 29.604 30.300 -0.192 0.000 0.875 173 R HN 0.622 nan 8.270 nan 0.000 0.462 174 H N -0.748 118.400 119.070 0.129 0.000 2.551 174 H HA 0.095 4.652 4.556 0.001 0.000 0.271 174 H C -0.616 174.844 175.328 0.219 0.000 0.984 174 H CA -0.036 56.093 56.048 0.134 0.000 1.164 174 H CB 0.317 30.132 29.762 0.089 0.000 1.437 174 H HN 0.092 nan 8.280 nan 0.000 0.550 175 F N 2.655 122.697 119.950 0.154 0.000 2.307 175 F HA 0.338 4.866 4.527 0.001 0.000 0.369 175 F C -0.506 175.479 175.800 0.309 0.000 1.076 175 F CA -0.884 57.202 58.000 0.143 0.000 1.149 175 F CB 0.187 39.186 39.000 -0.002 0.000 1.410 175 F HN -0.287 nan 8.300 nan 0.000 0.481 176 K N 6.360 126.866 120.400 0.178 0.000 2.318 176 K HA 0.398 4.719 4.320 0.001 0.000 0.249 176 K C -2.148 174.523 176.600 0.119 0.000 0.942 176 K CA -1.889 54.514 56.287 0.193 0.000 0.808 176 K CB 2.102 34.692 32.500 0.150 0.000 1.189 176 K HN 0.116 nan 8.250 nan 0.000 0.428 177 P HA -0.169 nan 4.420 nan 0.000 0.216 177 P C 0.122 177.445 177.300 0.037 0.000 1.150 177 P CA 1.279 64.256 63.100 -0.205 0.000 0.837 177 P CB 0.280 31.651 31.700 -0.549 0.000 0.786 178 D N -1.042 119.403 120.400 0.074 0.000 2.312 178 D HA -0.092 4.549 4.640 0.001 0.000 0.211 178 D C 0.768 177.301 176.300 0.389 0.000 0.964 178 D CA 1.243 55.361 54.000 0.196 0.000 0.877 178 D CB -0.235 40.642 40.800 0.129 0.000 0.924 178 D HN 0.384 nan 8.370 nan 0.000 0.515 179 D N -2.205 118.401 120.400 0.343 0.000 2.530 179 D HA -0.025 4.616 4.640 0.001 0.000 0.253 179 D C 0.279 176.836 176.300 0.428 0.000 1.338 179 D CA -0.257 54.037 54.000 0.491 0.000 0.806 179 D CB -0.657 40.397 40.800 0.424 0.000 1.160 179 D HN -0.212 nan 8.370 nan 0.000 0.514 180 T N 0.793 115.514 114.554 0.278 0.000 2.934 180 T HA 0.111 4.461 4.350 0.001 0.000 0.306 180 T C 1.058 175.900 174.700 0.235 0.000 1.042 180 T CA -0.029 62.224 62.100 0.254 0.000 1.145 180 T CB 0.326 69.347 68.868 0.255 0.000 0.982 180 T HN 0.190 nan 8.240 nan 0.000 0.544 181 L N 3.901 125.254 121.223 0.216 0.000 2.612 181 L HA 0.313 4.654 4.340 0.001 0.000 0.230 181 L C 1.641 178.574 176.870 0.106 0.000 1.140 181 L CA -0.465 54.482 54.840 0.179 0.000 0.896 181 L CB -0.691 41.451 42.059 0.139 0.000 1.065 181 L HN 0.721 nan 8.230 nan 0.000 0.447 182 A N 0.450 123.321 122.820 0.086 0.000 2.507 182 A HA 0.332 4.652 4.320 0.001 0.000 0.235 182 A C 0.534 178.108 177.584 -0.016 0.000 1.070 182 A CA 0.293 52.272 52.037 -0.096 0.000 0.768 182 A CB 0.154 18.951 19.000 -0.338 0.000 1.011 182 A HN 0.352 nan 8.150 nan 0.000 0.502 183 S N 0.149 115.765 115.700 -0.139 0.000 2.548 183 S HA 0.668 5.139 4.470 0.001 0.000 0.286 183 S C -0.831 173.748 174.600 -0.035 0.000 1.098 183 S CA -0.747 57.453 58.200 0.001 0.000 0.930 183 S CB 1.483 64.714 63.200 0.052 0.000 1.070 183 S HN 0.826 nan 8.310 nan 0.000 0.480 184 V N 2.115 121.958 119.914 -0.119 0.000 2.472 184 V HA 0.600 4.721 4.120 0.001 0.000 0.290 184 V C -0.598 175.412 176.094 -0.140 0.000 1.037 184 V CA -0.573 61.637 62.300 -0.151 0.000 0.908 184 V CB 1.510 33.061 31.823 -0.454 0.000 0.985 184 V HN 0.839 nan 8.190 nan 0.000 0.454 185 V N 6.085 126.000 119.914 0.002 0.000 2.444 185 V HA 0.441 4.561 4.120 0.001 0.000 0.294 185 V C -0.290 175.883 176.094 0.132 0.000 1.022 185 V CA -0.552 61.763 62.300 0.025 0.000 0.850 185 V CB 1.760 33.581 31.823 -0.002 0.000 0.992 185 V HN 0.646 nan 8.190 nan 0.000 0.426 186 L N 6.252 127.621 121.223 0.244 0.000 2.288 186 L HA 0.533 4.874 4.340 0.001 0.000 0.283 186 L C -0.437 176.663 176.870 0.383 0.000 1.072 186 L CA -0.023 55.031 54.840 0.356 0.000 0.862 186 L CB 0.306 42.631 42.059 0.443 0.000 1.245 186 L HN 0.496 nan 8.230 nan 0.000 0.432 187 I N 3.273 123.999 120.570 0.259 0.000 2.353 187 I HA 0.363 4.534 4.170 0.001 0.000 0.293 187 I C 0.342 176.487 176.117 0.047 0.000 0.992 187 I CA -0.406 60.940 61.300 0.076 0.000 1.268 187 I CB 1.517 39.523 38.000 0.009 0.000 1.387 187 I HN 0.561 nan 8.210 nan 0.000 0.478 188 R N 6.090 126.425 120.500 -0.276 0.000 2.265 188 R HA 0.364 4.705 4.340 0.001 0.000 0.328 188 R C -1.778 174.399 176.300 -0.204 0.000 0.969 188 R CA -0.514 55.389 56.100 -0.329 0.000 0.832 188 R CB 0.759 30.639 30.300 -0.701 0.000 1.139 188 R HN 0.479 nan 8.270 nan 0.000 0.457 189 Y N 6.445 126.736 120.300 -0.014 0.000 2.369 189 Y HA 0.337 4.887 4.550 0.001 0.000 0.337 189 Y C -1.833 174.110 175.900 0.070 0.000 0.961 189 Y CA -2.032 56.097 58.100 0.049 0.000 1.186 189 Y CB 1.540 40.046 38.460 0.076 0.000 1.139 189 Y HN 0.516 nan 8.280 nan 0.000 0.494 190 P HA 0.072 nan 4.420 nan 0.000 0.282 190 P C -1.300 176.153 177.300 0.254 0.000 1.259 190 P CA -0.512 62.683 63.100 0.158 0.000 0.826 190 P CB 1.396 33.120 31.700 0.042 0.000 1.064 191 Y N 2.244 122.615 120.300 0.119 0.000 2.316 191 Y HA 0.483 5.034 4.550 0.002 0.000 0.331 191 Y C -0.970 175.003 175.900 0.121 0.000 1.083 191 Y CA 0.040 58.225 58.100 0.142 0.000 1.206 191 Y CB 0.287 38.797 38.460 0.083 0.000 1.195 191 Y HN 0.167 nan 8.280 nan 0.000 0.497 192 L N 5.957 126.879 121.223 -0.501 0.000 2.431 192 L HA 0.387 4.728 4.340 0.001 0.000 0.266 192 L C -1.543 175.040 176.870 -0.479 0.000 0.978 192 L CA -0.942 53.640 54.840 -0.429 0.000 0.822 192 L CB 2.217 44.056 42.059 -0.366 0.000 1.310 192 L HN 0.568 nan 8.230 nan 0.000 0.409 193 D N 3.471 123.686 120.400 -0.309 0.000 2.476 193 D HA 0.421 5.062 4.640 0.001 0.000 0.251 193 D C -2.184 174.091 176.300 -0.042 0.000 1.291 193 D CA -0.893 53.026 54.000 -0.136 0.000 0.939 193 D CB 1.537 42.295 40.800 -0.070 0.000 1.221 193 D HN 0.252 nan 8.370 nan 0.000 0.567 194 P HA 0.184 nan 4.420 nan 0.000 0.275 194 P C -0.943 176.372 177.300 0.026 0.000 1.228 194 P CA -0.352 62.761 63.100 0.023 0.000 0.786 194 P CB 0.536 32.252 31.700 0.026 0.000 0.927 195 Y N 3.663 123.958 120.300 -0.008 0.000 2.335 195 Y HA 0.228 4.778 4.550 0.001 0.000 0.331 195 Y C -1.616 174.266 175.900 -0.029 0.000 1.094 195 Y CA -1.988 56.124 58.100 0.020 0.000 1.253 195 Y CB 0.415 38.980 38.460 0.175 0.000 1.203 195 Y HN 0.322 nan 8.280 nan 0.000 0.508 196 P HA 0.085 nan 4.420 nan 0.000 0.266 196 P C 0.179 177.507 177.300 0.047 0.000 1.215 196 P CA 0.610 63.700 63.100 -0.016 0.000 0.763 196 P CB 0.829 32.474 31.700 -0.092 0.000 0.806 197 E N 3.099 123.292 120.200 -0.012 0.000 2.204 197 E HA -0.130 4.221 4.350 0.001 0.000 0.195 197 E C 1.975 178.541 176.600 -0.057 0.000 0.990 197 E CA 1.534 57.893 56.400 -0.067 0.000 0.821 197 E CB -0.830 28.828 29.700 -0.070 0.000 0.750 197 E HN 0.590 nan 8.360 nan 0.000 0.477 198 A N 0.184 122.990 122.820 -0.023 0.000 2.119 198 A HA 0.444 4.764 4.320 0.001 0.000 0.217 198 A C 2.504 180.095 177.584 0.013 0.000 1.153 198 A CA 1.471 53.501 52.037 -0.011 0.000 0.692 198 A CB -0.173 18.826 19.000 -0.002 0.000 0.799 198 A HN 0.941 nan 8.150 nan 0.000 0.458 199 A N -0.733 122.111 122.820 0.041 0.000 2.275 199 A HA 0.493 4.813 4.320 0.001 0.000 0.212 199 A C 0.486 178.129 177.584 0.099 0.000 1.201 199 A CA -0.028 52.078 52.037 0.115 0.000 0.843 199 A CB -0.259 18.853 19.000 0.187 0.000 0.873 199 A HN 0.391 nan 8.150 nan 0.000 0.492 200 I N 0.759 121.293 120.570 -0.060 0.000 2.382 200 I HA 0.267 4.438 4.170 0.001 0.000 0.286 200 I C -0.399 175.648 176.117 -0.118 0.000 1.002 200 I CA -0.461 60.709 61.300 -0.217 0.000 1.135 200 I CB 1.800 39.448 38.000 -0.587 0.000 1.288 200 I HN 0.053 nan 8.210 nan 0.000 0.448 201 K N 3.932 124.301 120.400 -0.052 0.000 2.139 201 K HA 0.708 5.029 4.320 0.001 0.000 0.243 201 K C -0.619 175.961 176.600 -0.034 0.000 0.983 201 K CA -0.792 55.476 56.287 -0.031 0.000 0.890 201 K CB 1.910 34.408 32.500 -0.004 0.000 1.090 201 K HN 0.404 nan 8.250 nan 0.000 0.445 202 T N 0.969 115.506 114.554 -0.028 0.000 2.841 202 T HA 0.428 4.779 4.350 0.001 0.000 0.285 202 T C -0.547 174.147 174.700 -0.010 0.000 0.991 202 T CA -0.688 61.399 62.100 -0.022 0.000 0.966 202 T CB 1.586 70.437 68.868 -0.028 0.000 0.962 202 T HN 0.686 nan 8.240 nan 0.000 0.438 203 A N 2.013 124.824 122.820 -0.015 0.000 2.313 203 A HA 0.726 5.047 4.320 0.001 0.000 0.261 203 A C 1.750 179.326 177.584 -0.012 0.000 1.090 203 A CA 0.050 52.077 52.037 -0.018 0.000 0.807 203 A CB -0.194 18.761 19.000 -0.075 0.000 1.055 203 A HN 1.035 nan 8.150 nan 0.000 0.492 204 A N 0.241 123.060 122.820 -0.003 0.000 1.978 204 A HA -0.149 4.171 4.320 0.001 0.000 0.220 204 A C 1.389 178.970 177.584 -0.004 0.000 1.170 204 A CA 2.146 54.184 52.037 0.001 0.000 0.636 204 A CB -0.659 18.346 19.000 0.007 0.000 0.810 204 A HN 0.911 nan 8.150 nan 0.000 0.448 205 D N -2.506 117.885 120.400 -0.014 0.000 2.340 205 D HA 0.284 4.925 4.640 0.001 0.000 0.220 205 D C 1.155 177.451 176.300 -0.008 0.000 1.039 205 D CA 1.002 54.999 54.000 -0.006 0.000 0.866 205 D CB -0.440 40.361 40.800 0.002 0.000 0.913 205 D HN 0.766 nan 8.370 nan 0.000 0.523 206 G N -0.628 108.165 108.800 -0.012 0.000 2.194 206 G HA2 -0.258 3.703 3.960 0.001 0.000 0.236 206 G HA3 -0.258 3.703 3.960 0.001 0.000 0.236 206 G C 0.438 175.335 174.900 -0.006 0.000 0.987 206 G CA 0.221 45.317 45.100 -0.007 0.000 0.635 206 G HN 0.462 nan 8.290 nan 0.000 0.520 207 T N 2.147 116.690 114.554 -0.018 0.000 2.916 207 T HA 0.411 4.762 4.350 0.001 0.000 0.303 207 T C 0.543 175.250 174.700 0.013 0.000 1.025 207 T CA 0.273 62.369 62.100 -0.006 0.000 1.142 207 T CB 1.120 69.962 68.868 -0.044 0.000 0.947 207 T HN 0.350 nan 8.240 nan 0.000 0.544 208 K N 2.986 123.422 120.400 0.060 0.000 2.297 208 K HA 0.445 4.766 4.320 0.001 0.000 0.286 208 K C -0.388 176.295 176.600 0.139 0.000 1.053 208 K CA -0.248 56.090 56.287 0.086 0.000 0.940 208 K CB 0.547 33.143 32.500 0.160 0.000 1.019 208 K HN 0.437 nan 8.250 nan 0.000 0.475 209 L N 0.946 122.233 121.223 0.107 0.000 2.323 209 L HA 0.308 4.649 4.340 0.001 0.000 0.265 209 L C 0.770 177.761 176.870 0.201 0.000 1.012 209 L CA -0.604 54.323 54.840 0.145 0.000 0.820 209 L CB 2.110 44.221 42.059 0.087 0.000 1.334 209 L HN 0.594 nan 8.230 nan 0.000 0.427 210 S N 0.324 116.183 115.700 0.265 0.000 2.497 210 S HA 0.256 4.727 4.470 0.001 0.000 0.221 210 S C -0.443 174.395 174.600 0.398 0.000 1.037 210 S CA 0.281 58.691 58.200 0.349 0.000 0.920 210 S CB 0.312 63.771 63.200 0.432 0.000 0.800 210 S HN 0.408 nan 8.310 nan 0.000 0.505 211 F N 1.830 121.867 119.950 0.146 0.000 2.588 211 F HA 0.406 4.934 4.527 0.002 0.000 0.314 211 F C -0.436 175.423 175.800 0.098 0.000 1.134 211 F CA -0.945 57.118 58.000 0.106 0.000 0.961 211 F CB 1.170 40.243 39.000 0.122 0.000 1.239 211 F HN -0.204 nan 8.300 nan 0.000 0.448 212 E N 3.825 123.809 120.200 -0.360 0.000 2.376 212 E HA 0.036 4.386 4.350 0.001 0.000 0.254 212 E C -0.439 176.118 176.600 -0.072 0.000 1.213 212 E CA -0.280 56.000 56.400 -0.199 0.000 0.945 212 E CB 0.529 30.064 29.700 -0.276 0.000 1.057 212 E HN 0.671 nan 8.360 nan 0.000 0.479 213 W N 2.794 124.083 121.300 -0.018 0.000 2.231 213 W HA 0.092 4.753 4.660 0.001 0.000 0.341 213 W C -0.159 176.411 176.519 0.085 0.000 1.298 213 W CA 0.063 57.444 57.345 0.059 0.000 1.266 213 W CB -0.301 29.221 29.460 0.104 0.000 1.172 213 W HN 0.496 nan 8.180 nan 0.000 0.568 214 H N -0.509 118.586 119.070 0.042 0.000 2.950 214 H HA 0.411 4.967 4.556 0.001 0.000 0.307 214 H C -1.689 173.667 175.328 0.047 0.000 1.403 214 H CA -0.947 55.044 56.048 -0.096 0.000 1.145 214 H CB 0.783 30.445 29.762 -0.166 0.000 1.844 214 H HN 0.555 nan 8.280 nan 0.000 0.515 215 E N 0.681 120.947 120.200 0.110 0.000 2.214 215 E HA 0.211 4.562 4.350 0.001 0.000 0.274 215 E C -0.860 175.905 176.600 0.274 0.000 0.977 215 E CA -0.918 55.569 56.400 0.145 0.000 0.827 215 E CB 1.471 31.275 29.700 0.173 0.000 1.130 215 E HN 0.360 nan 8.360 nan 0.000 0.394 216 D N 0.905 121.513 120.400 0.346 0.000 2.372 216 D HA 0.076 4.717 4.640 0.001 0.000 0.243 216 D C -0.592 175.843 176.300 0.224 0.000 1.121 216 D CA -0.104 54.109 54.000 0.355 0.000 0.898 216 D CB 1.154 42.179 40.800 0.375 0.000 1.202 216 D HN -0.001 nan 8.370 nan 0.000 0.428 217 V N 2.368 122.346 119.914 0.107 0.000 2.284 217 V HA 0.400 4.520 4.120 0.001 0.000 0.260 217 V C 0.092 176.265 176.094 0.131 0.000 1.084 217 V CA -0.009 62.320 62.300 0.048 0.000 0.894 217 V CB -0.579 31.130 31.823 -0.191 0.000 1.119 217 V HN 0.702 nan 8.190 nan 0.000 0.484 218 S N 3.282 119.178 115.700 0.327 0.000 2.643 218 S HA 0.459 4.930 4.470 0.001 0.000 0.266 218 S C -0.241 174.507 174.600 0.246 0.000 1.130 218 S CA -0.589 57.792 58.200 0.301 0.000 0.817 218 S CB 1.740 65.080 63.200 0.232 0.000 1.107 218 S HN 0.267 nan 8.310 nan 0.000 0.471 219 L N 1.045 122.343 121.223 0.126 0.000 2.071 219 L HA 0.564 4.905 4.340 0.001 0.000 0.201 219 L C 0.523 177.273 176.870 -0.200 0.000 1.076 219 L CA 1.622 56.442 54.840 -0.034 0.000 0.755 219 L CB -0.441 41.516 42.059 -0.170 0.000 0.915 219 L HN 0.845 nan 8.230 nan 0.000 0.445 220 I N -4.440 115.980 120.570 -0.250 0.000 3.074 220 I HA 0.498 4.668 4.170 0.001 0.000 0.310 220 I C -1.001 175.028 176.117 -0.147 0.000 1.153 220 I CA -0.619 60.523 61.300 -0.264 0.000 0.993 220 I CB 2.076 39.840 38.000 -0.394 0.000 1.237 220 I HN -0.232 nan 8.210 nan 0.000 0.443 221 T N 3.154 117.636 114.554 -0.119 0.000 2.807 221 T HA 0.574 4.924 4.350 0.001 0.000 0.279 221 T C -0.588 174.034 174.700 -0.130 0.000 0.993 221 T CA -0.460 61.580 62.100 -0.099 0.000 0.970 221 T CB 1.811 70.679 68.868 0.000 0.000 0.950 221 T HN 0.426 nan 8.240 nan 0.000 0.441 222 V N 4.811 124.666 119.914 -0.099 0.000 2.325 222 V HA 0.497 4.618 4.120 0.001 0.000 0.280 222 V C -0.725 175.444 176.094 0.125 0.000 1.016 222 V CA -0.760 61.539 62.300 -0.000 0.000 0.818 222 V CB 1.069 32.890 31.823 -0.004 0.000 1.019 222 V HN 0.666 nan 8.190 nan 0.000 0.434 223 L N 5.705 127.033 121.223 0.176 0.000 2.341 223 L HA 0.645 4.986 4.340 0.001 0.000 0.278 223 L C -1.109 175.863 176.870 0.170 0.000 1.005 223 L CA -0.475 54.459 54.840 0.156 0.000 0.818 223 L CB 1.680 43.751 42.059 0.021 0.000 1.259 223 L HN 0.609 nan 8.230 nan 0.000 0.418 224 Y N 4.253 124.548 120.300 -0.009 0.000 2.360 224 Y HA 0.678 5.230 4.550 0.002 0.000 0.337 224 Y C -0.822 175.043 175.900 -0.058 0.000 1.039 224 Y CA -0.170 57.792 58.100 -0.230 0.000 1.109 224 Y CB 1.196 39.439 38.460 -0.363 0.000 1.201 224 Y HN 0.703 nan 8.280 nan 0.000 0.458 225 Q N 3.182 122.444 119.800 -0.897 0.000 2.416 225 Q HA 0.409 4.750 4.340 0.001 0.000 0.281 225 Q C -0.717 174.791 176.000 -0.820 0.000 1.067 225 Q CA -1.198 54.224 55.803 -0.635 0.000 0.809 225 Q CB 2.381 30.969 28.738 -0.249 0.000 1.418 225 Q HN 0.749 nan 8.270 nan 0.000 0.411 226 S N 1.331 116.797 115.700 -0.390 0.000 2.580 226 S HA -0.046 4.425 4.470 0.001 0.000 0.261 226 S C 0.493 174.987 174.600 -0.176 0.000 1.366 226 S CA -0.175 57.907 58.200 -0.195 0.000 0.996 226 S CB 0.102 63.275 63.200 -0.045 0.000 0.902 226 S HN 0.571 nan 8.310 nan 0.000 0.566 227 N N 1.381 120.018 118.700 -0.105 0.000 3.193 227 N HA 0.165 4.905 4.740 0.001 0.000 0.312 227 N C -1.448 174.014 175.510 -0.080 0.000 1.261 227 N CA 0.002 52.996 53.050 -0.094 0.000 1.208 227 N CB -0.611 37.836 38.487 -0.066 0.000 1.471 227 N HN 0.254 nan 8.380 nan 0.000 0.548 228 V N 1.880 121.741 119.914 -0.089 0.000 2.482 228 V HA 0.226 4.347 4.120 0.001 0.000 0.295 228 V C -0.021 176.014 176.094 -0.098 0.000 1.026 228 V CA -1.022 61.225 62.300 -0.089 0.000 0.856 228 V CB 1.650 33.420 31.823 -0.089 0.000 1.001 228 V HN 0.311 nan 8.190 nan 0.000 0.424 229 Q N 3.733 123.479 119.800 -0.089 0.000 2.300 229 Q HA 0.100 4.441 4.340 0.001 0.000 0.280 229 Q C 0.456 176.397 176.000 -0.099 0.000 1.033 229 Q CA 1.016 56.771 55.803 -0.081 0.000 0.903 229 Q CB 0.872 29.571 28.738 -0.065 0.000 1.195 229 Q HN 1.070 nan 8.270 nan 0.000 0.386 230 N N 2.514 121.159 118.700 -0.092 0.000 1.963 230 N HA 0.105 4.846 4.740 0.001 0.000 0.244 230 N C -0.431 175.047 175.510 -0.053 0.000 1.288 230 N CA -0.271 52.720 53.050 -0.098 0.000 0.800 230 N CB 0.055 38.447 38.487 -0.158 0.000 1.293 230 N HN 0.305 nan 8.380 nan 0.000 0.483 231 L N 1.454 122.647 121.223 -0.050 0.000 2.375 231 L HA 0.421 4.762 4.340 0.001 0.000 0.271 231 L C -0.306 176.544 176.870 -0.033 0.000 1.107 231 L CA -0.335 54.491 54.840 -0.022 0.000 0.806 231 L CB 1.432 43.436 42.059 -0.092 0.000 1.146 231 L HN 0.264 nan 8.230 nan 0.000 0.447 232 Q N 1.617 121.445 119.800 0.047 0.000 2.394 232 Q HA 0.605 4.945 4.340 0.001 0.000 0.273 232 Q C -1.420 174.690 176.000 0.183 0.000 1.089 232 Q CA -0.702 55.159 55.803 0.098 0.000 0.812 232 Q CB 3.413 32.259 28.738 0.179 0.000 1.353 232 Q HN 0.394 nan 8.270 nan 0.000 0.438 233 V N 1.079 121.066 119.914 0.121 0.000 2.680 233 V HA 0.318 4.439 4.120 0.001 0.000 0.309 233 V C -0.990 175.082 176.094 -0.038 0.000 1.052 233 V CA -0.520 61.856 62.300 0.126 0.000 0.908 233 V CB 1.905 33.763 31.823 0.058 0.000 1.001 233 V HN 0.831 nan 8.190 nan 0.000 0.431 234 E N 3.923 123.967 120.200 -0.260 0.000 2.180 234 E HA 0.443 4.794 4.350 0.001 0.000 0.283 234 E C -0.123 176.315 176.600 -0.270 0.000 1.061 234 E CA -0.159 55.854 56.400 -0.646 0.000 0.861 234 E CB 0.914 30.064 29.700 -0.917 0.000 1.056 234 E HN 0.959 nan 8.360 nan 0.000 0.407 235 T N 0.375 114.800 114.554 -0.216 0.000 2.804 235 T HA 0.544 4.895 4.350 0.001 0.000 0.272 235 T C 1.064 175.697 174.700 -0.112 0.000 0.986 235 T CA -0.159 61.874 62.100 -0.111 0.000 0.999 235 T CB 1.290 70.123 68.868 -0.058 0.000 1.307 235 T HN 0.303 nan 8.240 nan 0.000 0.586 236 A N -0.129 122.649 122.820 -0.070 0.000 2.067 236 A HA 0.409 4.729 4.320 0.001 0.000 0.219 236 A C 2.144 179.697 177.584 -0.052 0.000 1.158 236 A CA 1.211 53.213 52.037 -0.060 0.000 0.661 236 A CB -1.241 17.735 19.000 -0.040 0.000 0.801 236 A HN 1.236 nan 8.150 nan 0.000 0.452 237 A N -1.043 121.750 122.820 -0.046 0.000 2.370 237 A HA 0.513 4.833 4.320 0.001 0.000 0.238 237 A C 1.218 178.783 177.584 -0.032 0.000 1.289 237 A CA 0.913 52.931 52.037 -0.031 0.000 0.885 237 A CB -1.187 17.802 19.000 -0.018 0.000 0.961 237 A HN 2.002 nan 8.150 nan 0.000 0.499 238 G N -1.309 107.452 108.800 -0.065 0.000 2.660 238 G HA2 -0.144 3.816 3.960 0.001 0.000 0.247 238 G HA3 -0.144 3.816 3.960 0.001 0.000 0.247 238 G C -0.548 174.294 174.900 -0.096 0.000 1.328 238 G CA -0.625 44.440 45.100 -0.058 0.000 0.884 238 G HN 0.341 nan 8.290 nan 0.000 0.531 239 Y N 1.806 122.102 120.300 -0.007 0.000 2.402 239 Y HA 0.484 5.035 4.550 0.001 0.000 0.333 239 Y C 1.360 177.260 175.900 -0.000 0.000 1.076 239 Y CA 0.592 58.694 58.100 0.003 0.000 1.299 239 Y CB 0.920 39.386 38.460 0.011 0.000 1.197 239 Y HN 0.520 nan 8.280 nan 0.000 0.517 240 Q N 2.200 122.071 119.800 0.118 0.000 2.377 240 Q HA 0.281 4.622 4.340 0.001 0.000 0.271 240 Q C -1.370 174.655 176.000 0.042 0.000 1.077 240 Q CA -1.276 54.563 55.803 0.059 0.000 0.820 240 Q CB 2.045 30.792 28.738 0.016 0.000 1.347 240 Q HN 0.551 nan 8.270 nan 0.000 0.444 241 D N 1.737 122.147 120.400 0.017 0.000 2.350 241 D HA 0.251 4.891 4.640 0.001 0.000 0.249 241 D C -0.413 175.861 176.300 -0.044 0.000 1.119 241 D CA 0.148 54.142 54.000 -0.010 0.000 0.886 241 D CB 0.907 41.702 40.800 -0.009 0.000 1.195 241 D HN 0.333 nan 8.370 nan 0.000 0.437 242 I N 1.954 122.471 120.570 -0.088 0.000 2.315 242 I HA 0.161 4.332 4.170 0.001 0.000 0.291 242 I C 1.200 177.297 176.117 -0.033 0.000 1.006 242 I CA -0.526 60.706 61.300 -0.113 0.000 1.265 242 I CB 0.826 38.652 38.000 -0.290 0.000 1.387 242 I HN 0.346 nan 8.210 nan 0.000 0.475 243 E N 5.038 125.254 120.200 0.027 0.000 2.404 243 E HA 0.558 4.908 4.350 0.001 0.000 0.261 243 E C 0.112 176.754 176.600 0.070 0.000 1.074 243 E CA -0.120 56.298 56.400 0.031 0.000 0.917 243 E CB 0.685 30.400 29.700 0.024 0.000 0.965 243 E HN 0.786 nan 8.360 nan 0.000 0.433 244 A N 1.154 123.970 122.820 -0.006 0.000 2.304 244 A HA 0.561 4.882 4.320 0.001 0.000 0.271 244 A C -0.171 177.311 177.584 -0.170 0.000 1.091 244 A CA 0.151 52.171 52.037 -0.028 0.000 0.812 244 A CB 0.760 19.716 19.000 -0.072 0.000 1.056 244 A HN 0.680 nan 8.150 nan 0.000 0.489 245 D N 0.361 120.586 120.400 -0.291 0.000 2.354 245 D HA 0.133 4.774 4.640 0.001 0.000 0.230 245 D C -0.718 175.415 176.300 -0.278 0.000 1.361 245 D CA -0.322 53.414 54.000 -0.440 0.000 0.992 245 D CB 0.924 41.164 40.800 -0.933 0.000 1.409 245 D HN 0.496 nan 8.370 nan 0.000 0.573 246 D N 1.537 121.835 120.400 -0.170 0.000 2.324 246 D HA -0.071 4.570 4.640 0.001 0.000 0.235 246 D C 1.154 177.502 176.300 0.080 0.000 1.095 246 D CA 0.373 54.313 54.000 -0.101 0.000 0.871 246 D CB -0.053 40.708 40.800 -0.065 0.000 0.906 246 D HN 0.312 nan 8.370 nan 0.000 0.522 247 T N -4.592 109.984 114.554 0.036 0.000 3.001 247 T HA 0.377 4.727 4.350 0.001 0.000 0.251 247 T C 1.016 175.866 174.700 0.251 0.000 1.040 247 T CA 0.062 62.240 62.100 0.130 0.000 0.985 247 T CB 0.527 69.434 68.868 0.065 0.000 1.011 247 T HN 0.126 nan 8.240 nan 0.000 0.509 248 G N -0.411 108.482 108.800 0.156 0.000 2.735 248 G HA2 0.608 4.569 3.960 0.001 0.000 0.301 248 G HA3 0.608 4.569 3.960 0.001 0.000 0.301 248 G C -1.817 173.210 174.900 0.213 0.000 1.279 248 G CA -1.082 44.209 45.100 0.318 0.000 1.019 248 G HN 0.261 nan 8.290 nan 0.000 0.497 249 Y N -0.569 119.907 120.300 0.294 0.000 2.331 249 Y HA 0.433 4.983 4.550 0.000 0.000 0.338 249 Y C 0.177 176.122 175.900 0.075 0.000 0.992 249 Y CA -0.555 57.638 58.100 0.155 0.000 1.121 249 Y CB 2.012 40.475 38.460 0.004 0.000 1.184 249 Y HN 0.367 nan 8.280 nan 0.000 0.469 250 L N 5.610 126.838 121.223 0.008 0.000 2.319 250 L HA 0.403 4.744 4.340 0.001 0.000 0.280 250 L C -1.022 175.689 176.870 -0.266 0.000 1.099 250 L CA -0.020 54.578 54.840 -0.402 0.000 0.828 250 L CB -0.058 41.745 42.059 -0.427 0.000 1.150 250 L HN 0.376 nan 8.230 nan 0.000 0.442 251 I N 5.647 125.923 120.570 -0.490 0.000 2.474 251 I HA 0.509 4.679 4.170 0.001 0.000 0.294 251 I C -0.426 175.383 176.117 -0.514 0.000 1.005 251 I CA -0.545 60.428 61.300 -0.544 0.000 1.113 251 I CB 1.504 38.903 38.000 -1.002 0.000 1.289 251 I HN 0.791 nan 8.210 nan 0.000 0.436 252 N N 3.816 122.264 118.700 -0.419 0.000 2.708 252 N HA 0.338 5.079 4.740 0.001 0.000 0.257 252 N C -1.453 173.864 175.510 -0.323 0.000 1.373 252 N CA -0.410 52.312 53.050 -0.547 0.000 0.843 252 N CB 1.770 39.545 38.487 -1.187 0.000 1.503 252 N HN 0.426 nan 8.380 nan 0.000 0.504 253 C N 0.230 119.365 119.300 -0.275 0.000 2.539 253 C HA 0.747 5.208 4.460 0.001 0.000 0.392 253 C C 1.409 176.336 174.990 -0.105 0.000 1.269 253 C CA 0.078 58.977 59.018 -0.199 0.000 2.250 253 C CB 0.273 27.938 27.740 -0.125 0.000 2.584 253 C HN 0.758 nan 8.230 nan 0.000 0.589 254 G N 0.756 109.532 108.800 -0.039 0.000 2.552 254 G HA2 0.435 4.396 3.960 0.001 0.000 0.318 254 G HA3 0.435 4.396 3.960 0.001 0.000 0.318 254 G C 0.819 175.779 174.900 0.100 0.000 1.240 254 G CA 0.246 45.396 45.100 0.082 0.000 1.002 254 G HN 0.864 nan 8.290 nan 0.000 0.493 255 S N -1.495 114.320 115.700 0.191 0.000 2.507 255 S HA -0.139 4.332 4.470 0.001 0.000 0.235 255 S C 1.749 176.386 174.600 0.062 0.000 0.988 255 S CA 0.863 59.168 58.200 0.174 0.000 0.944 255 S CB -0.382 62.965 63.200 0.244 0.000 0.762 255 S HN 0.569 nan 8.310 nan 0.000 0.526 256 Y N 1.386 121.521 120.300 -0.275 0.000 2.263 256 Y HA 0.128 4.679 4.550 0.001 0.000 0.292 256 Y C 2.322 178.115 175.900 -0.178 0.000 1.130 256 Y CA 1.414 59.184 58.100 -0.550 0.000 1.179 256 Y CB -0.328 37.636 38.460 -0.827 0.000 0.998 256 Y HN 0.341 nan 8.280 nan 0.000 0.532 257 M N 0.112 119.683 119.600 -0.047 0.000 2.175 257 M HA -0.063 4.418 4.480 0.001 0.000 0.264 257 M C 2.205 178.459 176.300 -0.076 0.000 1.063 257 M CA 1.967 57.219 55.300 -0.080 0.000 1.119 257 M CB -0.677 31.861 32.600 -0.103 0.000 1.377 257 M HN 0.232 nan 8.290 nan 0.000 0.415 258 A N -1.362 121.438 122.820 -0.032 0.000 1.902 258 A HA -0.226 4.095 4.320 0.001 0.000 0.217 258 A C 2.088 179.637 177.584 -0.057 0.000 1.181 258 A CA 2.169 54.198 52.037 -0.012 0.000 0.623 258 A CB -1.248 17.773 19.000 0.035 0.000 0.818 258 A HN 0.721 nan 8.150 nan 0.000 0.443 259 H N 0.108 119.065 119.070 -0.189 0.000 2.319 259 H HA -0.038 4.518 4.556 0.001 0.000 0.299 259 H C 1.746 176.895 175.328 -0.299 0.000 1.092 259 H CA 2.066 57.972 56.048 -0.235 0.000 1.302 259 H CB -0.327 29.245 29.762 -0.316 0.000 1.373 259 H HN 0.358 nan 8.280 nan 0.000 0.497 260 L N -0.324 120.649 121.223 -0.417 0.000 2.083 260 L HA -0.131 4.209 4.340 0.001 0.000 0.209 260 L C 2.128 178.611 176.870 -0.646 0.000 1.083 260 L CA 1.781 56.352 54.840 -0.449 0.000 0.752 260 L CB -0.563 41.369 42.059 -0.212 0.000 0.899 260 L HN 0.508 nan 8.230 nan 0.000 0.433 261 T N -4.557 109.677 114.554 -0.533 0.000 3.163 261 T HA 0.091 4.442 4.350 0.001 0.000 0.252 261 T C 0.826 175.314 174.700 -0.354 0.000 1.056 261 T CA -0.046 61.687 62.100 -0.611 0.000 0.947 261 T CB -0.279 68.382 68.868 -0.346 0.000 1.016 261 T HN 0.300 nan 8.240 nan 0.000 0.554 262 N N 2.168 120.687 118.700 -0.301 0.000 2.740 262 N HA -0.246 4.495 4.740 0.001 0.000 0.248 262 N C 0.182 175.654 175.510 -0.064 0.000 1.062 262 N CA 0.972 53.917 53.050 -0.176 0.000 0.704 262 N CB -2.074 36.318 38.487 -0.158 0.000 0.968 262 N HN 0.605 nan 8.380 nan 0.000 0.547 263 N N -2.494 116.182 118.700 -0.039 0.000 2.800 263 N HA -0.294 4.446 4.740 0.001 0.000 0.250 263 N C 0.528 176.084 175.510 0.077 0.000 1.078 263 N CA 1.308 54.371 53.050 0.022 0.000 0.804 263 N CB -1.595 36.906 38.487 0.023 0.000 1.135 263 N HN 0.652 nan 8.380 nan 0.000 0.565 264 Y N 0.100 120.364 120.300 -0.059 0.000 2.163 264 Y HA -0.006 4.545 4.550 0.001 0.000 0.288 264 Y C 0.180 176.181 175.900 0.169 0.000 1.136 264 Y CA 1.595 59.689 58.100 -0.011 0.000 1.147 264 Y CB 0.040 38.425 38.460 -0.124 0.000 0.987 264 Y HN 0.153 nan 8.280 nan 0.000 0.509 265 Y N 2.961 123.250 120.300 -0.017 0.000 2.595 265 Y HA 0.324 4.875 4.550 0.001 0.000 0.336 265 Y C 0.058 175.929 175.900 -0.049 0.000 0.996 265 Y CA -1.787 56.272 58.100 -0.069 0.000 1.260 265 Y CB -0.146 38.328 38.460 0.024 0.000 1.108 265 Y HN -0.003 nan 8.280 nan 0.000 0.509 266 K N 1.575 122.021 120.400 0.076 0.000 2.258 266 K HA 0.513 4.834 4.320 0.001 0.000 0.264 266 K C 0.115 176.727 176.600 0.019 0.000 1.007 266 K CA -0.414 55.896 56.287 0.038 0.000 0.941 266 K CB 0.756 33.267 32.500 0.017 0.000 0.966 266 K HN 0.629 nan 8.250 nan 0.000 0.480 267 A N 4.192 127.033 122.820 0.035 0.000 2.343 267 A HA 0.249 4.570 4.320 0.001 0.000 0.305 267 A C -2.125 175.492 177.584 0.055 0.000 1.308 267 A CA -1.557 50.501 52.037 0.035 0.000 0.949 267 A CB -0.359 18.693 19.000 0.086 0.000 1.148 267 A HN 0.406 nan 8.150 nan 0.000 0.545 268 P HA 0.135 nan 4.420 nan 0.000 0.268 268 P C -0.384 177.071 177.300 0.258 0.000 1.204 268 P CA 0.250 63.410 63.100 0.100 0.000 0.768 268 P CB 0.615 32.344 31.700 0.048 0.000 0.842 269 I N 5.105 125.799 120.570 0.206 0.000 2.416 269 I HA 0.162 4.333 4.170 0.001 0.000 0.288 269 I C 1.163 177.463 176.117 0.305 0.000 1.051 269 I CA 0.057 61.487 61.300 0.217 0.000 1.375 269 I CB 0.084 38.177 38.000 0.156 0.000 1.407 269 I HN 0.532 nan 8.210 nan 0.000 0.516 270 H N 6.348 125.510 119.070 0.153 0.000 2.990 270 H HA 0.764 5.320 4.556 0.001 0.000 0.343 270 H C -1.328 174.142 175.328 0.237 0.000 1.270 270 H CA -1.296 54.887 56.048 0.225 0.000 1.118 270 H CB 1.637 31.547 29.762 0.246 0.000 1.861 270 H HN 0.659 nan 8.280 nan 0.000 0.544 271 R N 0.090 120.792 120.500 0.336 0.000 2.781 271 R HA 0.655 4.996 4.340 0.001 0.000 0.269 271 R C -1.879 174.597 176.300 0.294 0.000 1.025 271 R CA -1.094 55.192 56.100 0.310 0.000 0.914 271 R CB 1.677 32.088 30.300 0.185 0.000 1.236 271 R HN 0.257 nan 8.270 nan 0.000 0.465 272 V N 1.982 122.074 119.914 0.297 0.000 2.357 272 V HA 0.329 4.449 4.120 0.001 0.000 0.284 272 V C 0.011 176.184 176.094 0.130 0.000 1.018 272 V CA -0.860 61.561 62.300 0.201 0.000 0.841 272 V CB 1.372 33.329 31.823 0.225 0.000 0.991 272 V HN 0.599 nan 8.190 nan 0.000 0.437 273 K N 2.859 123.293 120.400 0.057 0.000 2.258 273 K HA 0.135 4.456 4.320 0.001 0.000 0.264 273 K C -0.401 176.237 176.600 0.063 0.000 1.007 273 K CA -0.441 55.880 56.287 0.056 0.000 0.941 273 K CB 1.096 33.596 32.500 0.000 0.000 0.966 273 K HN 0.693 nan 8.250 nan 0.000 0.480 274 W N 3.318 124.581 121.300 -0.062 0.000 2.303 274 W HA 0.250 4.911 4.660 0.002 0.000 0.318 274 W C -1.164 175.272 176.519 -0.139 0.000 1.362 274 W CA -0.235 57.046 57.345 -0.106 0.000 1.234 274 W CB 0.436 29.816 29.460 -0.133 0.000 1.248 274 W HN 0.092 nan 8.180 nan 0.000 0.546 275 V N 7.193 126.582 119.914 -0.876 0.000 2.623 275 V HA 0.112 4.233 4.120 0.001 0.000 0.304 275 V C -0.325 175.234 176.094 -0.890 0.000 1.054 275 V CA -1.196 60.577 62.300 -0.879 0.000 0.882 275 V CB 1.626 33.198 31.823 -0.419 0.000 1.002 275 V HN 0.512 nan 8.190 nan 0.000 0.424 276 N N 3.601 121.749 118.700 -0.921 0.000 2.807 276 N HA 0.599 5.339 4.740 0.001 0.000 0.259 276 N C -0.415 175.122 175.510 0.046 0.000 1.149 276 N CA 0.277 53.120 53.050 -0.345 0.000 1.042 276 N CB 0.664 39.022 38.487 -0.216 0.000 1.367 276 N HN 0.990 nan 8.380 nan 0.000 0.516 277 A N 1.673 124.551 122.820 0.096 0.000 2.574 277 A HA 0.396 4.717 4.320 0.001 0.000 0.297 277 A C -0.845 176.842 177.584 0.172 0.000 1.062 277 A CA -0.785 51.334 52.037 0.138 0.000 0.686 277 A CB 0.989 19.985 19.000 -0.007 0.000 1.285 277 A HN 0.404 nan 8.150 nan 0.000 0.403 278 E N 1.359 121.659 120.200 0.166 0.000 2.265 278 E HA 0.454 4.805 4.350 0.001 0.000 0.272 278 E C 0.212 176.876 176.600 0.107 0.000 1.067 278 E CA 0.350 56.840 56.400 0.149 0.000 0.900 278 E CB 0.063 29.834 29.700 0.118 0.000 1.017 278 E HN 0.610 nan 8.360 nan 0.000 0.431 279 R N 2.368 122.950 120.500 0.136 0.000 2.752 279 R HA 0.474 4.815 4.340 0.001 0.000 0.271 279 R C -0.913 175.492 176.300 0.175 0.000 1.026 279 R CA -1.054 55.116 56.100 0.117 0.000 0.901 279 R CB 1.056 31.389 30.300 0.055 0.000 1.243 279 R HN 0.360 nan 8.270 nan 0.000 0.463 280 Q N 0.448 120.347 119.800 0.165 0.000 2.345 280 Q HA 0.476 4.816 4.340 0.001 0.000 0.268 280 Q C -1.271 174.842 176.000 0.188 0.000 1.054 280 Q CA -1.000 54.939 55.803 0.227 0.000 0.835 280 Q CB 2.551 31.455 28.738 0.277 0.000 1.339 280 Q HN 0.568 nan 8.270 nan 0.000 0.447 281 S N 2.656 118.499 115.700 0.239 0.000 2.779 281 S HA 0.474 4.945 4.470 0.001 0.000 0.293 281 S C -1.247 173.469 174.600 0.194 0.000 1.150 281 S CA -0.556 57.755 58.200 0.184 0.000 1.057 281 S CB 0.260 63.601 63.200 0.235 0.000 1.021 281 S HN 0.538 nan 8.310 nan 0.000 0.485 282 L N 6.587 127.929 121.223 0.197 0.000 2.502 282 L HA 0.454 4.794 4.340 0.001 0.000 0.247 282 L C -2.344 174.621 176.870 0.157 0.000 1.180 282 L CA -1.763 53.205 54.840 0.212 0.000 0.956 282 L CB 1.008 43.232 42.059 0.275 0.000 1.282 282 L HN 0.409 nan 8.230 nan 0.000 0.470 283 P HA 0.141 nan 4.420 nan 0.000 0.278 283 P C -1.080 176.106 177.300 -0.190 0.000 1.238 283 P CA -0.211 62.768 63.100 -0.202 0.000 0.794 283 P CB 1.348 32.682 31.700 -0.610 0.000 0.955 284 F N 3.170 122.886 119.950 -0.390 0.000 2.427 284 F HA 0.471 5.000 4.527 0.003 0.000 0.348 284 F C -1.248 174.298 175.800 -0.423 0.000 1.125 284 F CA -1.334 56.459 58.000 -0.344 0.000 0.989 284 F CB 0.546 39.394 39.000 -0.254 0.000 1.165 284 F HN 0.046 nan 8.300 nan 0.000 0.442 285 F N 6.064 125.748 119.950 -0.444 0.000 2.390 285 F HA 0.374 4.902 4.527 0.002 0.000 0.361 285 F C -0.012 175.419 175.800 -0.615 0.000 1.124 285 F CA -0.898 56.881 58.000 -0.368 0.000 1.149 285 F CB 0.990 39.877 39.000 -0.188 0.000 1.160 285 F HN 0.062 nan 8.300 nan 0.000 0.501 286 V N 5.163 124.850 119.914 -0.379 0.000 2.370 286 V HA 0.136 4.257 4.120 0.001 0.000 0.257 286 V C -0.059 175.836 176.094 -0.332 0.000 1.064 286 V CA -0.325 61.675 62.300 -0.500 0.000 0.975 286 V CB -0.483 30.998 31.823 -0.569 0.000 1.067 286 V HN 0.607 nan 8.190 nan 0.000 0.485 287 N N 4.505 123.050 118.700 -0.259 0.000 2.417 287 N HA 0.626 5.367 4.740 0.001 0.000 0.300 287 N C -0.158 175.086 175.510 -0.444 0.000 1.102 287 N CA -0.597 52.229 53.050 -0.372 0.000 0.886 287 N CB 2.415 40.872 38.487 -0.051 0.000 1.203 287 N HN 0.359 nan 8.380 nan 0.000 0.496 288 L N -0.176 120.413 121.223 -1.057 0.000 2.891 288 L HA 0.552 4.893 4.340 0.001 0.000 0.216 288 L C 1.562 178.363 176.870 -0.115 0.000 1.209 288 L CA -0.886 53.707 54.840 -0.410 0.000 0.957 288 L CB -0.053 41.708 42.059 -0.496 0.000 1.876 288 L HN 0.446 nan 8.230 nan 0.000 0.532 289 G N -2.085 106.767 108.800 0.086 0.000 2.562 289 G HA2 0.117 4.077 3.960 0.001 0.000 0.275 289 G HA3 0.117 4.077 3.960 0.001 0.000 0.275 289 G C -0.016 175.050 174.900 0.277 0.000 1.196 289 G CA -0.178 45.066 45.100 0.239 0.000 0.908 289 G HN 0.538 nan 8.290 nan 0.000 0.524 290 Y N -0.333 120.119 120.300 0.253 0.000 2.165 290 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 290 Y C 1.962 177.980 175.900 0.196 0.000 1.155 290 Y CA 2.315 60.563 58.100 0.247 0.000 1.164 290 Y CB 0.436 39.097 38.460 0.335 0.000 0.978 290 Y HN 0.407 nan 8.280 nan 0.000 0.513 291 D N -0.785 119.768 120.400 0.256 0.000 2.349 291 D HA 0.071 4.711 4.640 0.001 0.000 0.214 291 D C 0.169 176.546 176.300 0.129 0.000 1.063 291 D CA 0.235 54.327 54.000 0.153 0.000 0.847 291 D CB 0.037 40.956 40.800 0.197 0.000 0.933 291 D HN 0.060 nan 8.370 nan 0.000 0.513 292 S N 0.364 116.149 115.700 0.143 0.000 2.537 292 S HA 0.219 4.690 4.470 0.001 0.000 0.286 292 S C 0.229 174.859 174.600 0.050 0.000 1.299 292 S CA -0.195 58.070 58.200 0.108 0.000 1.067 292 S CB 1.397 64.639 63.200 0.072 0.000 0.864 292 S HN -0.080 nan 8.310 nan 0.000 0.494 293 V N 5.133 125.050 119.914 0.006 0.000 2.569 293 V HA 0.443 4.563 4.120 0.001 0.000 0.301 293 V C -0.429 175.636 176.094 -0.048 0.000 1.044 293 V CA -0.537 61.794 62.300 0.052 0.000 0.874 293 V CB 1.513 33.383 31.823 0.078 0.000 1.002 293 V HN 0.765 nan 8.190 nan 0.000 0.424 294 I N 3.514 124.089 120.570 0.008 0.000 2.362 294 I HA 0.376 4.547 4.170 0.001 0.000 0.289 294 I C -0.342 175.819 176.117 0.073 0.000 0.994 294 I CA -0.558 60.725 61.300 -0.028 0.000 1.158 294 I CB 1.631 39.618 38.000 -0.022 0.000 1.315 294 I HN 0.535 nan 8.210 nan 0.000 0.451 295 D N 8.503 128.959 120.400 0.094 0.000 2.417 295 D HA 0.145 4.786 4.640 0.001 0.000 0.250 295 D C -2.190 174.212 176.300 0.171 0.000 1.166 295 D CA -0.837 53.228 54.000 0.109 0.000 0.881 295 D CB 0.636 41.496 40.800 0.099 0.000 1.164 295 D HN 0.164 nan 8.370 nan 0.000 0.467 296 P HA 0.116 nan 4.420 nan 0.000 0.269 296 P C -0.557 176.789 177.300 0.077 0.000 1.209 296 P CA -0.012 63.041 63.100 -0.079 0.000 0.776 296 P CB 0.348 31.865 31.700 -0.304 0.000 0.876 297 F N -0.997 118.888 119.950 -0.109 0.000 2.726 297 F HA 0.748 5.275 4.527 0.001 0.000 0.324 297 F C -1.177 174.542 175.800 -0.135 0.000 1.140 297 F CA -1.203 56.734 58.000 -0.106 0.000 0.964 297 F CB 1.235 40.178 39.000 -0.095 0.000 1.399 297 F HN 0.044 nan 8.300 nan 0.000 0.491 298 D N 0.859 121.270 120.400 0.019 0.000 2.402 298 D HA 0.413 5.053 4.640 0.001 0.000 0.252 298 D C -2.328 173.904 176.300 -0.113 0.000 1.294 298 D CA -2.240 51.684 54.000 -0.127 0.000 0.948 298 D CB 2.084 42.825 40.800 -0.099 0.000 1.202 298 D HN 0.164 nan 8.370 nan 0.000 0.561 299 P HA -0.006 nan 4.420 nan 0.000 0.225 299 P C 0.986 178.041 177.300 -0.407 0.000 1.148 299 P CA 0.682 63.545 63.100 -0.395 0.000 0.779 299 P CB 0.344 31.530 31.700 -0.856 0.000 0.780 300 R N -0.898 119.408 120.500 -0.324 0.000 2.275 300 R HA 0.071 4.412 4.340 0.001 0.000 0.199 300 R C 0.505 176.751 176.300 -0.090 0.000 0.989 300 R CA 0.451 56.456 56.100 -0.158 0.000 1.016 300 R CB 0.055 30.322 30.300 -0.055 0.000 0.918 300 R HN 0.232 nan 8.270 nan 0.000 0.473 301 E N 0.115 120.261 120.200 -0.090 0.000 2.191 301 E HA 0.133 4.484 4.350 0.001 0.000 0.278 301 E C -1.934 174.632 176.600 -0.056 0.000 0.972 301 E CA -2.200 54.166 56.400 -0.057 0.000 0.804 301 E CB 1.484 31.158 29.700 -0.044 0.000 1.110 301 E HN -0.165 nan 8.360 nan 0.000 0.394 302 P HA -0.208 nan 4.420 nan 0.000 0.216 302 P C 0.786 178.060 177.300 -0.044 0.000 1.157 302 P CA 1.538 64.613 63.100 -0.042 0.000 0.880 302 P CB 0.238 31.919 31.700 -0.031 0.000 0.791 303 N N -1.671 117.007 118.700 -0.036 0.000 2.398 303 N HA 0.072 4.812 4.740 0.001 0.000 0.188 303 N C 1.193 176.682 175.510 -0.035 0.000 1.122 303 N CA 0.829 53.858 53.050 -0.035 0.000 0.866 303 N CB -1.137 37.335 38.487 -0.025 0.000 0.970 303 N HN 0.193 nan 8.380 nan 0.000 0.462 304 G N -0.035 108.744 108.800 -0.035 0.000 2.180 304 G HA2 -0.365 3.596 3.960 0.001 0.000 0.263 304 G HA3 -0.365 3.596 3.960 0.001 0.000 0.263 304 G C -0.219 174.694 174.900 0.022 0.000 0.989 304 G CA 0.566 45.660 45.100 -0.011 0.000 0.692 304 G HN 0.517 nan 8.290 nan 0.000 0.526 305 K N 0.425 120.825 120.400 0.001 0.000 2.185 305 K HA 0.557 4.878 4.320 0.001 0.000 0.271 305 K C 0.496 177.090 176.600 -0.011 0.000 1.013 305 K CA 0.372 56.662 56.287 0.005 0.000 0.943 305 K CB 1.294 33.791 32.500 -0.004 0.000 0.998 305 K HN 0.380 nan 8.250 nan 0.000 0.468 306 S N 0.788 116.478 115.700 -0.016 0.000 2.599 306 S HA 0.283 4.754 4.470 0.001 0.000 0.287 306 S C -0.756 173.821 174.600 -0.039 0.000 1.105 306 S CA -0.913 57.259 58.200 -0.048 0.000 0.899 306 S CB 1.408 64.550 63.200 -0.097 0.000 1.100 306 S HN 0.476 nan 8.310 nan 0.000 0.482 307 D N 1.819 122.195 120.400 -0.039 0.000 2.889 307 D HA 0.288 4.929 4.640 0.001 0.000 0.243 307 D C -0.172 176.116 176.300 -0.020 0.000 1.270 307 D CA 0.017 54.004 54.000 -0.022 0.000 0.838 307 D CB 0.078 40.871 40.800 -0.011 0.000 1.040 307 D HN 0.366 nan 8.370 nan 0.000 0.480 308 R N 0.667 121.140 120.500 -0.045 0.000 2.589 308 R HA 0.294 4.635 4.340 0.001 0.000 0.293 308 R C 0.028 176.335 176.300 0.011 0.000 0.963 308 R CA -0.799 55.283 56.100 -0.030 0.000 0.905 308 R CB 1.971 32.161 30.300 -0.184 0.000 1.144 308 R HN -0.085 nan 8.270 nan 0.000 0.459 309 E N 2.855 123.110 120.200 0.091 0.000 2.331 309 E HA 0.215 4.565 4.350 0.001 0.000 0.272 309 E C -2.172 174.520 176.600 0.153 0.000 1.036 309 E CA -2.378 54.078 56.400 0.094 0.000 0.864 309 E CB 0.494 30.240 29.700 0.076 0.000 1.035 309 E HN 0.262 nan 8.360 nan 0.000 0.408 310 P HA 0.082 nan 4.420 nan 0.000 0.268 310 P C -0.658 176.720 177.300 0.130 0.000 1.205 310 P CA -0.291 62.882 63.100 0.123 0.000 0.771 310 P CB 0.387 32.137 31.700 0.082 0.000 0.858 311 L N 2.319 123.635 121.223 0.154 0.000 2.409 311 L HA 0.469 4.810 4.340 0.001 0.000 0.272 311 L C -0.134 176.845 176.870 0.182 0.000 0.980 311 L CA -0.456 54.456 54.840 0.120 0.000 0.826 311 L CB 1.701 43.784 42.059 0.039 0.000 1.268 311 L HN 0.444 nan 8.230 nan 0.000 0.407 312 S N 3.134 118.887 115.700 0.089 0.000 2.592 312 S HA 0.129 4.599 4.470 0.001 0.000 0.271 312 S C 0.957 175.552 174.600 -0.007 0.000 1.326 312 S CA -0.045 58.186 58.200 0.052 0.000 1.024 312 S CB 0.399 63.577 63.200 -0.037 0.000 0.921 312 S HN 0.676 nan 8.310 nan 0.000 0.527 313 Y N 2.741 122.942 120.300 -0.166 0.000 2.242 313 Y HA 0.070 4.621 4.550 0.001 0.000 0.291 313 Y C 2.362 178.155 175.900 -0.179 0.000 1.137 313 Y CA 1.961 59.877 58.100 -0.307 0.000 1.181 313 Y CB -0.889 37.342 38.460 -0.381 0.000 0.989 313 Y HN 0.900 nan 8.280 nan 0.000 0.527 314 G N -0.509 108.158 108.800 -0.221 0.000 2.418 314 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 314 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 314 G C 1.300 175.997 174.900 -0.338 0.000 1.158 314 G CA 1.216 46.014 45.100 -0.502 0.000 0.771 314 G HN 0.323 nan 8.290 nan 0.000 0.545 315 D N -0.641 119.588 120.400 -0.286 0.000 2.097 315 D HA -0.109 4.532 4.640 0.001 0.000 0.197 315 D C 1.942 178.170 176.300 -0.120 0.000 0.984 315 D CA 0.782 54.695 54.000 -0.144 0.000 0.826 315 D CB -0.429 40.317 40.800 -0.090 0.000 0.973 315 D HN 0.382 nan 8.370 nan 0.000 0.460 316 Y N 1.168 121.309 120.300 -0.265 0.000 2.128 316 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 316 Y C 2.113 177.827 175.900 -0.310 0.000 1.154 316 Y CA 1.244 59.166 58.100 -0.297 0.000 1.149 316 Y CB -0.465 37.751 38.460 -0.408 0.000 0.976 316 Y HN -0.039 nan 8.280 nan 0.000 0.505 317 L N 0.765 121.711 121.223 -0.462 0.000 2.027 317 L HA -0.171 4.169 4.340 0.001 0.000 0.206 317 L C 2.566 179.271 176.870 -0.275 0.000 1.074 317 L CA 2.209 56.805 54.840 -0.406 0.000 0.745 317 L CB -1.170 40.827 42.059 -0.103 0.000 0.898 317 L HN 0.451 nan 8.230 nan 0.000 0.433 318 Q N -0.782 118.925 119.800 -0.155 0.000 2.061 318 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 318 Q C 1.821 177.740 176.000 -0.135 0.000 0.984 318 Q CA 1.943 57.693 55.803 -0.088 0.000 0.846 318 Q CB -0.020 28.717 28.738 -0.003 0.000 0.902 318 Q HN 0.593 nan 8.270 nan 0.000 0.421 319 N N -0.584 118.010 118.700 -0.176 0.000 2.270 319 N HA -0.069 4.672 4.740 0.001 0.000 0.181 319 N C 1.608 176.982 175.510 -0.227 0.000 1.016 319 N CA 1.157 54.105 53.050 -0.169 0.000 0.870 319 N CB -0.353 38.050 38.487 -0.140 0.000 0.979 319 N HN 0.346 nan 8.380 nan 0.000 0.431 320 G N 1.472 110.049 108.800 -0.371 0.000 2.402 320 G HA2 -0.115 3.846 3.960 0.001 0.000 0.216 320 G HA3 -0.115 3.846 3.960 0.001 0.000 0.216 320 G C 1.670 176.409 174.900 -0.268 0.000 1.162 320 G CA 0.216 45.076 45.100 -0.401 0.000 0.777 320 G HN 0.191 nan 8.290 nan 0.000 0.539 321 L N 0.332 121.411 121.223 -0.241 0.000 2.083 321 L HA -0.070 4.271 4.340 0.001 0.000 0.209 321 L C 2.945 179.743 176.870 -0.120 0.000 1.083 321 L CA 0.372 55.111 54.840 -0.167 0.000 0.752 321 L CB -0.441 41.536 42.059 -0.136 0.000 0.899 321 L HN 0.085 nan 8.230 nan 0.000 0.433 322 V N -1.024 118.821 119.914 -0.115 0.000 2.307 322 V HA -0.229 3.892 4.120 0.001 0.000 0.245 322 V C 2.550 178.588 176.094 -0.094 0.000 1.045 322 V CA 1.915 64.161 62.300 -0.090 0.000 1.024 322 V CB -0.329 31.447 31.823 -0.079 0.000 0.651 322 V HN 0.364 nan 8.190 nan 0.000 0.449 323 S N 0.266 115.899 115.700 -0.111 0.000 2.370 323 S HA -0.194 4.277 4.470 0.001 0.000 0.226 323 S C 1.888 176.418 174.600 -0.117 0.000 1.033 323 S CA 1.705 59.840 58.200 -0.108 0.000 1.011 323 S CB -0.434 62.698 63.200 -0.113 0.000 0.852 323 S HN 0.427 nan 8.310 nan 0.000 0.457 324 L N 1.658 122.811 121.223 -0.118 0.000 2.093 324 L HA 0.071 4.412 4.340 0.001 0.000 0.208 324 L C 1.871 178.688 176.870 -0.089 0.000 1.085 324 L CA 1.446 56.220 54.840 -0.111 0.000 0.755 324 L CB -0.517 41.489 42.059 -0.089 0.000 0.904 324 L HN 0.274 nan 8.230 nan 0.000 0.435 325 I N -0.367 120.164 120.570 -0.065 0.000 2.252 325 I HA -0.274 3.896 4.170 0.001 0.000 0.245 325 I C 1.940 178.016 176.117 -0.068 0.000 1.102 325 I CA 0.995 62.270 61.300 -0.041 0.000 1.385 325 I CB -0.436 37.543 38.000 -0.034 0.000 1.064 325 I HN 0.335 nan 8.210 nan 0.000 0.414 326 N N 0.695 119.346 118.700 -0.082 0.000 2.244 326 N HA -0.184 4.556 4.740 0.001 0.000 0.183 326 N C 1.738 177.183 175.510 -0.109 0.000 1.016 326 N CA 1.090 54.090 53.050 -0.083 0.000 0.866 326 N CB -0.194 38.248 38.487 -0.076 0.000 0.980 326 N HN 0.360 nan 8.380 nan 0.000 0.430 327 K N 0.298 120.608 120.400 -0.150 0.000 2.067 327 K HA 0.073 4.394 4.320 0.001 0.000 0.203 327 K C 0.376 176.823 176.600 -0.256 0.000 1.048 327 K CA 0.913 57.072 56.287 -0.212 0.000 0.954 327 K CB 0.214 32.538 32.500 -0.293 0.000 0.737 327 K HN 0.030 nan 8.250 nan 0.000 0.444 328 N N -0.373 118.158 118.700 -0.282 0.000 2.184 328 N HA 0.149 4.890 4.740 0.001 0.000 0.206 328 N C -0.476 174.933 175.510 -0.169 0.000 1.151 328 N CA 0.741 53.571 53.050 -0.366 0.000 0.878 328 N CB 1.497 39.506 38.487 -0.798 0.000 1.014 328 N HN 0.389 nan 8.380 nan 0.000 0.512 329 G N 1.011 109.767 108.800 -0.074 0.000 2.675 329 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 329 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 329 G C -0.808 174.130 174.900 0.063 0.000 1.215 329 G CA -0.918 44.182 45.100 -0.001 0.000 0.777 329 G HN 0.243 nan 8.290 nan 0.000 0.638 330 Q N 0.434 120.261 119.800 0.044 0.000 2.289 330 Q HA 0.543 4.884 4.340 0.001 0.000 0.273 330 Q C 1.274 177.367 176.000 0.155 0.000 1.029 330 Q CA 0.824 56.665 55.803 0.063 0.000 0.896 330 Q CB 0.469 29.189 28.738 -0.031 0.000 1.182 330 Q HN 1.345 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.686 114.554 0.219 0.000 3.816 331 T HA 0.000 4.351 4.350 0.001 0.000 0.228 331 T CA 0.000 62.246 62.100 0.244 0.000 1.349 331 T CB 0.000 68.932 68.868 0.107 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658