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 2jfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLTDNRPI GFIDSGVGGL TVVKEALKQL PNENILFVGD TARCPYGPRP DATA SEQUENCE AEQVIQYTWE MTDYLVEQGI KMLVIACNTA TAVALEEIKA ALSIPVIGVI DATA SEQUENCE LPGTRAAVKK TQNKQVGIIG TIGTVKSQAY EKALKEKVPE LTVTSLACPK DATA SEQUENCE FVSVVESNEY HSSVAKKIVA ETLAPLTTKK IDTLILGCTH YPLLRPIIQN DATA SEQUENCE VMGENVQLID SGAETVGEVS MLLDYFNLSN SPQNGRTLCQ FYTTGSAKLF DATA SEQUENCE EEIAEDWLGI GHLNVEHIEL G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 I N 2.715 123.274 120.570 -0.018 0.000 2.483 2 I HA 0.081 4.251 4.170 0.000 0.000 0.291 2 I C 0.157 176.266 176.117 -0.015 0.000 1.112 2 I CA 0.115 61.406 61.300 -0.014 0.000 1.350 2 I CB 0.068 38.060 38.000 -0.013 0.000 1.419 2 I HN 0.288 nan 8.210 nan 0.000 0.523 3 R N 6.768 127.262 120.500 -0.009 0.000 2.255 3 R HA 0.544 4.884 4.340 0.000 0.000 0.326 3 R C -0.999 175.302 176.300 0.000 0.000 0.986 3 R CA -0.340 55.756 56.100 -0.006 0.000 0.847 3 R CB 0.746 31.045 30.300 -0.003 0.000 1.111 3 R HN 0.553 nan 8.270 nan 0.000 0.452 4 L N 2.910 124.135 121.223 0.004 0.000 2.334 4 L HA 0.428 4.768 4.340 0.000 0.000 0.277 4 L C -0.002 176.876 176.870 0.013 0.000 1.075 4 L CA -0.595 54.250 54.840 0.008 0.000 0.804 4 L CB 1.977 44.042 42.059 0.011 0.000 1.174 4 L HN 0.618 nan 8.230 nan 0.000 0.438 5 T N 1.108 115.669 114.554 0.012 0.000 2.743 5 T HA 0.180 4.531 4.350 0.000 0.000 0.292 5 T C -0.619 174.090 174.700 0.015 0.000 0.972 5 T CA -0.291 61.818 62.100 0.015 0.000 0.967 5 T CB 0.593 69.468 68.868 0.013 0.000 0.926 5 T HN 0.374 nan 8.240 nan 0.000 0.459 6 D N 3.114 123.525 120.400 0.019 0.000 2.462 6 D HA 0.150 4.791 4.640 0.000 0.000 0.245 6 D C 0.586 176.898 176.300 0.019 0.000 1.122 6 D CA -0.611 53.399 54.000 0.017 0.000 0.864 6 D CB 0.791 41.602 40.800 0.019 0.000 1.098 6 D HN 0.471 nan 8.370 nan 0.000 0.541 7 N N 3.048 121.758 118.700 0.016 0.000 2.383 7 N HA -0.026 4.714 4.740 0.000 0.000 0.192 7 N C 0.233 175.753 175.510 0.017 0.000 1.141 7 N CA -0.172 52.889 53.050 0.018 0.000 0.851 7 N CB 0.021 38.517 38.487 0.016 0.000 0.976 7 N HN 0.234 nan 8.380 nan 0.000 0.465 8 R N 1.487 121.995 120.500 0.013 0.000 2.679 8 R HA 0.163 4.503 4.340 0.000 0.000 0.268 8 R C -2.044 174.266 176.300 0.018 0.000 1.044 8 R CA -1.049 55.057 56.100 0.010 0.000 1.105 8 R CB 0.117 30.417 30.300 0.000 0.000 0.989 8 R HN 0.259 nan 8.270 nan 0.000 0.447 9 P HA 0.095 nan 4.420 nan 0.000 0.276 9 P C -0.439 176.884 177.300 0.037 0.000 1.244 9 P CA -0.026 63.100 63.100 0.043 0.000 0.801 9 P CB 0.721 32.451 31.700 0.049 0.000 1.006 10 I N 0.644 121.259 120.570 0.074 0.000 2.353 10 I HA 0.344 4.515 4.170 0.000 0.000 0.293 10 I C 1.195 177.321 176.117 0.015 0.000 0.992 10 I CA -0.315 60.985 61.300 -0.000 0.000 1.268 10 I CB 1.216 39.230 38.000 0.024 0.000 1.387 10 I HN 0.348 nan 8.210 nan 0.000 0.478 11 G N 5.656 114.370 108.800 -0.144 0.000 2.367 11 G HA2 0.646 4.606 3.960 0.000 0.000 0.314 11 G HA3 0.646 4.606 3.960 0.000 0.000 0.314 11 G C -1.173 173.555 174.900 -0.286 0.000 1.130 11 G CA -0.208 44.857 45.100 -0.058 0.000 0.864 11 G HN 0.353 nan 8.290 nan 0.000 0.486 12 F N 1.445 121.407 119.950 0.019 0.000 2.536 12 F HA 0.476 5.003 4.527 -0.000 0.000 0.322 12 F C 0.408 176.080 175.800 -0.214 0.000 1.144 12 F CA -1.017 56.991 58.000 0.014 0.000 0.924 12 F CB 1.979 41.126 39.000 0.246 0.000 1.181 12 F HN 0.499 nan 8.300 nan 0.000 0.438 13 I N -0.337 120.189 120.570 -0.072 0.000 2.603 13 I HA 0.908 5.079 4.170 0.000 0.000 0.300 13 I C -1.503 174.500 176.117 -0.189 0.000 1.017 13 I CA -0.616 60.550 61.300 -0.223 0.000 1.098 13 I CB 2.319 40.250 38.000 -0.115 0.000 1.279 13 I HN 0.498 nan 8.210 nan 0.000 0.437 14 D N 1.982 122.223 120.400 -0.265 0.000 2.623 14 D HA 0.285 4.925 4.640 0.000 0.000 0.241 14 D C 0.452 176.632 176.300 -0.199 0.000 1.241 14 D CA -0.079 53.845 54.000 -0.127 0.000 0.788 14 D CB 2.317 43.174 40.800 0.094 0.000 1.413 14 D HN 0.642 nan 8.370 nan 0.000 0.429 15 S N 0.767 116.264 115.700 -0.338 0.000 2.387 15 S HA 0.241 4.712 4.470 0.000 0.000 0.226 15 S C 1.235 175.737 174.600 -0.163 0.000 1.026 15 S CA 1.117 58.930 58.200 -0.645 0.000 0.972 15 S CB -0.024 62.605 63.200 -0.951 0.000 0.814 15 S HN 0.554 nan 8.310 nan 0.000 0.477 16 G N 0.607 109.423 108.800 0.027 0.000 3.382 16 G HA2 0.443 4.403 3.960 0.000 0.000 0.183 16 G HA3 0.443 4.403 3.960 0.000 0.000 0.183 16 G C 0.630 175.689 174.900 0.265 0.000 1.246 16 G CA 0.161 45.360 45.100 0.166 0.000 0.828 16 G HN 0.794 nan 8.290 nan 0.000 0.728 17 V N -1.245 118.744 119.914 0.125 0.000 3.645 17 V HA 0.392 4.513 4.120 0.000 0.000 0.275 17 V C 2.358 178.408 176.094 -0.073 0.000 1.356 17 V CA 1.369 63.619 62.300 -0.084 0.000 1.051 17 V CB 0.053 31.581 31.823 -0.493 0.000 0.828 17 V HN 0.727 nan 8.190 nan 0.000 0.441 18 G N 1.883 110.531 108.800 -0.254 0.000 2.469 18 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 18 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 18 G C 1.501 176.413 174.900 0.019 0.000 1.136 18 G CA 1.036 45.905 45.100 -0.384 0.000 0.759 18 G HN 0.773 nan 8.290 nan 0.000 0.562 19 G N 0.489 109.399 108.800 0.183 0.000 2.527 19 G HA2 -0.084 3.877 3.960 0.000 0.000 0.219 19 G HA3 -0.084 3.877 3.960 0.000 0.000 0.219 19 G C 1.664 176.672 174.900 0.181 0.000 1.117 19 G CA 0.441 45.737 45.100 0.327 0.000 0.759 19 G HN 0.458 nan 8.290 nan 0.000 0.556 20 L N 1.035 122.247 121.223 -0.018 0.000 2.191 20 L HA -0.091 4.250 4.340 0.000 0.000 0.212 20 L C 3.282 180.129 176.870 -0.038 0.000 1.103 20 L CA 1.627 56.355 54.840 -0.187 0.000 0.769 20 L CB -0.512 41.416 42.059 -0.218 0.000 0.908 20 L HN 0.424 nan 8.230 nan 0.000 0.438 21 T N -4.127 110.441 114.554 0.022 0.000 2.995 21 T HA -0.065 4.285 4.350 0.000 0.000 0.269 21 T C 1.694 176.384 174.700 -0.017 0.000 1.091 21 T CA 0.876 62.956 62.100 -0.033 0.000 1.128 21 T CB -0.370 68.442 68.868 -0.094 0.000 0.891 21 T HN 0.103 nan 8.240 nan 0.000 0.492 22 V N 1.088 121.017 119.914 0.025 0.000 2.407 22 V HA -0.052 4.068 4.120 0.000 0.000 0.245 22 V C 2.897 178.956 176.094 -0.058 0.000 1.041 22 V CA 0.977 63.317 62.300 0.067 0.000 1.040 22 V CB -0.604 31.345 31.823 0.210 0.000 0.671 22 V HN 0.367 nan 8.190 nan 0.000 0.455 23 V N 0.244 120.032 119.914 -0.209 0.000 2.343 23 V HA -0.287 3.833 4.120 0.000 0.000 0.247 23 V C 2.460 178.439 176.094 -0.191 0.000 1.051 23 V CA 2.350 64.398 62.300 -0.420 0.000 1.036 23 V CB -0.652 30.955 31.823 -0.360 0.000 0.654 23 V HN 0.563 nan 8.190 nan 0.000 0.451 24 K N 0.001 120.340 120.400 -0.101 0.000 2.103 24 K HA -0.273 4.047 4.320 0.000 0.000 0.207 24 K C 2.138 178.716 176.600 -0.037 0.000 1.048 24 K CA 1.975 58.230 56.287 -0.054 0.000 0.930 24 K CB -0.059 32.415 32.500 -0.043 0.000 0.716 24 K HN 0.394 nan 8.250 nan 0.000 0.444 25 E N 0.189 120.373 120.200 -0.027 0.000 2.106 25 E HA -0.065 4.285 4.350 0.000 0.000 0.192 25 E C 1.584 178.197 176.600 0.023 0.000 0.984 25 E CA 1.260 57.663 56.400 0.005 0.000 0.806 25 E CB -0.102 29.615 29.700 0.028 0.000 0.750 25 E HN 0.408 nan 8.360 nan 0.000 0.458 26 A N 0.273 123.100 122.820 0.012 0.000 1.898 26 A HA -0.105 4.215 4.320 0.000 0.000 0.216 26 A C 2.210 179.811 177.584 0.027 0.000 1.181 26 A CA 1.147 53.218 52.037 0.057 0.000 0.620 26 A CB -0.672 18.373 19.000 0.075 0.000 0.819 26 A HN 0.311 nan 8.150 nan 0.000 0.442 27 L N -0.639 120.574 121.223 -0.017 0.000 2.042 27 L HA -0.227 4.113 4.340 0.000 0.000 0.210 27 L C 2.642 179.520 176.870 0.013 0.000 1.076 27 L CA 2.063 56.900 54.840 -0.004 0.000 0.749 27 L CB -0.391 41.661 42.059 -0.012 0.000 0.893 27 L HN 0.478 nan 8.230 nan 0.000 0.432 28 K N -0.100 120.307 120.400 0.012 0.000 2.021 28 K HA -0.153 4.167 4.320 0.000 0.000 0.205 28 K C 2.132 178.747 176.600 0.026 0.000 1.047 28 K CA 1.183 57.480 56.287 0.016 0.000 0.943 28 K CB 0.042 32.548 32.500 0.011 0.000 0.725 28 K HN 0.299 nan 8.250 nan 0.000 0.439 29 Q N -0.164 119.657 119.800 0.035 0.000 2.245 29 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 29 Q C 0.237 176.267 176.000 0.049 0.000 0.955 29 Q CA 0.654 56.483 55.803 0.043 0.000 0.870 29 Q CB 0.368 29.137 28.738 0.052 0.000 0.945 29 Q HN 0.269 nan 8.270 nan 0.000 0.461 30 L N 1.897 123.154 121.223 0.057 0.000 2.679 30 L HA 0.240 4.580 4.340 0.000 0.000 0.238 30 L C -1.775 175.126 176.870 0.050 0.000 1.330 30 L CA -1.211 53.666 54.840 0.062 0.000 0.935 30 L CB 0.857 42.970 42.059 0.090 0.000 1.243 30 L HN -0.060 nan 8.230 nan 0.000 0.484 31 P HA -0.144 nan 4.420 nan 0.000 0.223 31 P C 0.397 177.716 177.300 0.031 0.000 1.144 31 P CA 1.239 64.357 63.100 0.031 0.000 0.783 31 P CB 0.320 32.036 31.700 0.026 0.000 0.771 32 N N -0.633 118.088 118.700 0.035 0.000 2.236 32 N HA 0.055 4.796 4.740 0.000 0.000 0.196 32 N C 0.316 175.849 175.510 0.038 0.000 1.114 32 N CA 0.300 53.370 53.050 0.033 0.000 0.859 32 N CB 0.369 38.874 38.487 0.031 0.000 0.982 32 N HN 0.259 nan 8.380 nan 0.000 0.493 33 E N 1.239 121.468 120.200 0.049 0.000 2.231 33 E HA 0.237 4.587 4.350 0.000 0.000 0.277 33 E C -0.150 176.484 176.600 0.057 0.000 0.999 33 E CA -0.428 56.008 56.400 0.060 0.000 0.827 33 E CB 1.186 30.938 29.700 0.087 0.000 1.101 33 E HN 0.052 nan 8.360 nan 0.000 0.393 34 N N 2.090 120.822 118.700 0.052 0.000 2.530 34 N HA 0.278 5.018 4.740 0.000 0.000 0.277 34 N C -0.168 175.383 175.510 0.068 0.000 1.168 34 N CA -0.146 52.928 53.050 0.039 0.000 0.979 34 N CB 1.002 39.506 38.487 0.028 0.000 1.141 34 N HN 0.316 nan 8.380 nan 0.000 0.459 35 I N 2.025 122.611 120.570 0.027 0.000 2.569 35 I HA 0.442 4.612 4.170 0.000 0.000 0.296 35 I C -0.236 175.859 176.117 -0.036 0.000 1.028 35 I CA -0.443 60.886 61.300 0.047 0.000 1.082 35 I CB 1.601 39.545 38.000 -0.093 0.000 1.264 35 I HN 0.218 nan 8.210 nan 0.000 0.429 36 L N 5.618 126.898 121.223 0.096 0.000 2.410 36 L HA 0.528 4.868 4.340 0.000 0.000 0.270 36 L C -1.302 175.694 176.870 0.210 0.000 0.983 36 L CA -0.586 54.298 54.840 0.072 0.000 0.822 36 L CB 2.665 44.836 42.059 0.187 0.000 1.285 36 L HN 0.441 nan 8.230 nan 0.000 0.409 37 F N 3.463 123.357 119.950 -0.094 0.000 2.556 37 F HA 0.735 5.262 4.527 0.000 0.000 0.314 37 F C -1.244 174.669 175.800 0.189 0.000 1.106 37 F CA -0.589 57.452 58.000 0.069 0.000 0.911 37 F CB 1.869 40.850 39.000 -0.033 0.000 1.190 37 F HN 0.039 nan 8.300 nan 0.000 0.448 38 V N 4.359 123.967 119.914 -0.509 0.000 2.531 38 V HA 0.736 4.856 4.120 0.000 0.000 0.301 38 V C -0.165 175.574 176.094 -0.592 0.000 1.034 38 V CA -0.622 61.507 62.300 -0.285 0.000 0.865 38 V CB 1.618 33.374 31.823 -0.111 0.000 0.995 38 V HN 0.995 nan 8.190 nan 0.000 0.424 39 G N 1.360 110.057 108.800 -0.172 0.000 2.557 39 G HA2 0.472 4.432 3.960 0.000 0.000 0.310 39 G HA3 0.472 4.432 3.960 0.000 0.000 0.310 39 G C -0.655 174.257 174.900 0.019 0.000 1.328 39 G CA -0.291 44.842 45.100 0.055 0.000 0.945 39 G HN 0.649 nan 8.290 nan 0.000 0.494 40 D N 2.405 122.804 120.400 -0.003 0.000 3.134 40 D HA 0.063 4.703 4.640 0.000 0.000 0.248 40 D C 2.200 178.553 176.300 0.089 0.000 1.273 40 D CA 0.185 54.205 54.000 0.033 0.000 0.904 40 D CB 0.128 41.002 40.800 0.123 0.000 1.089 40 D HN 0.358 nan 8.370 nan 0.000 0.478 41 T N -2.478 112.142 114.554 0.111 0.000 2.849 41 T HA -0.210 4.140 4.350 0.000 0.000 0.270 41 T C 1.911 176.681 174.700 0.117 0.000 1.066 41 T CA 1.014 63.197 62.100 0.138 0.000 1.130 41 T CB -0.203 68.773 68.868 0.180 0.000 0.864 41 T HN 0.162 nan 8.240 nan 0.000 0.481 42 A N 1.500 124.371 122.820 0.085 0.000 2.121 42 A HA 0.101 4.421 4.320 0.000 0.000 0.218 42 A C 2.313 179.928 177.584 0.052 0.000 1.154 42 A CA 0.798 52.871 52.037 0.061 0.000 0.679 42 A CB -0.345 18.675 19.000 0.034 0.000 0.795 42 A HN 0.591 nan 8.150 nan 0.000 0.458 43 R N -2.082 118.473 120.500 0.091 0.000 2.549 43 R HA 0.158 4.498 4.340 0.000 0.000 0.344 43 R C -0.094 176.398 176.300 0.319 0.000 0.979 43 R CA -0.170 56.008 56.100 0.130 0.000 1.140 43 R CB 0.135 30.400 30.300 -0.060 0.000 1.377 43 R HN 0.440 nan 8.270 nan 0.000 0.541 44 C N 3.313 122.774 119.300 0.268 0.000 2.601 44 C HA 0.405 4.865 4.460 0.000 0.000 0.409 44 C C -1.626 173.490 174.990 0.210 0.000 1.293 44 C CA -1.453 57.721 59.018 0.260 0.000 2.101 44 C CB 0.234 28.069 27.740 0.159 0.000 2.639 44 C HN 0.298 nan 8.230 nan 0.000 0.592 45 P HA 0.246 nan 4.420 nan 0.000 0.279 45 P C -0.616 176.922 177.300 0.396 0.000 1.252 45 P CA -0.134 63.114 63.100 0.248 0.000 0.811 45 P CB 0.709 32.506 31.700 0.162 0.000 1.035 46 Y N -0.149 120.217 120.300 0.109 0.000 2.503 46 Y HA 0.129 4.679 4.550 0.001 0.000 0.277 46 Y C 2.610 178.543 175.900 0.054 0.000 1.102 46 Y CA 0.872 59.030 58.100 0.095 0.000 1.261 46 Y CB -1.218 37.298 38.460 0.093 0.000 1.096 46 Y HN 0.486 nan 8.280 nan 0.000 0.546 47 G N 1.615 110.546 108.800 0.217 0.000 2.586 47 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 47 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 47 G C -0.417 174.533 174.900 0.082 0.000 1.216 47 G CA 1.055 46.229 45.100 0.123 0.000 0.786 47 G HN 0.281 nan 8.290 nan 0.000 0.583 48 P HA 0.047 nan 4.420 nan 0.000 0.231 48 P C 0.810 178.131 177.300 0.034 0.000 1.158 48 P CA 0.361 63.492 63.100 0.052 0.000 0.763 48 P CB 0.137 31.872 31.700 0.058 0.000 0.805 49 R N 0.077 120.595 120.500 0.030 0.000 2.560 49 R HA 0.324 4.664 4.340 0.000 0.000 0.270 49 R C -2.124 174.142 176.300 -0.056 0.000 1.074 49 R CA -1.786 54.298 56.100 -0.026 0.000 1.140 49 R CB -0.540 29.710 30.300 -0.083 0.000 1.073 49 R HN -0.020 nan 8.270 nan 0.000 0.527 50 P HA 0.017 nan 4.420 nan 0.000 0.272 50 P C -0.176 177.056 177.300 -0.114 0.000 1.230 50 P CA 0.062 63.114 63.100 -0.080 0.000 0.788 50 P CB 0.754 32.406 31.700 -0.079 0.000 0.949 51 A N 1.746 124.517 122.820 -0.081 0.000 1.908 51 A HA -0.230 4.090 4.320 0.000 0.000 0.218 51 A C 1.848 179.364 177.584 -0.114 0.000 1.181 51 A CA 1.801 53.789 52.037 -0.081 0.000 0.627 51 A CB -1.208 17.764 19.000 -0.047 0.000 0.818 51 A HN 0.575 nan 8.150 nan 0.000 0.445 52 E N 0.067 120.204 120.200 -0.106 0.000 2.070 52 E HA -0.244 4.106 4.350 0.000 0.000 0.197 52 E C 2.184 178.656 176.600 -0.214 0.000 1.004 52 E CA 1.802 58.136 56.400 -0.111 0.000 0.805 52 E CB -0.376 29.274 29.700 -0.084 0.000 0.744 52 E HN 0.762 nan 8.360 nan 0.000 0.451 53 Q N 0.012 119.615 119.800 -0.328 0.000 2.030 53 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 53 Q C 2.321 177.748 176.000 -0.955 0.000 0.986 53 Q CA 1.725 57.108 55.803 -0.700 0.000 0.843 53 Q CB -0.187 28.151 28.738 -0.667 0.000 0.904 53 Q HN 0.174 nan 8.270 nan 0.000 0.420 54 V N 1.090 120.634 119.914 -0.617 0.000 2.324 54 V HA -0.298 3.822 4.120 0.000 0.000 0.250 54 V C 2.143 178.097 176.094 -0.234 0.000 1.060 54 V CA 1.743 63.758 62.300 -0.475 0.000 1.042 54 V CB -0.545 31.170 31.823 -0.181 0.000 0.650 54 V HN 0.374 nan 8.190 nan 0.000 0.450 55 I N -0.526 119.953 120.570 -0.151 0.000 2.252 55 I HA -0.268 3.902 4.170 0.000 0.000 0.245 55 I C 2.671 178.846 176.117 0.097 0.000 1.102 55 I CA 1.712 63.001 61.300 -0.018 0.000 1.385 55 I CB -0.387 37.633 38.000 0.033 0.000 1.064 55 I HN 0.402 nan 8.210 nan 0.000 0.414 56 Q N 0.761 120.569 119.800 0.014 0.000 2.050 56 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 56 Q C 2.312 178.474 176.000 0.271 0.000 0.980 56 Q CA 1.851 57.736 55.803 0.137 0.000 0.840 56 Q CB -0.213 28.550 28.738 0.043 0.000 0.898 56 Q HN 0.579 nan 8.270 nan 0.000 0.424 57 Y N -0.300 119.999 120.300 -0.001 0.000 2.293 57 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 57 Y C 2.516 178.485 175.900 0.116 0.000 1.137 57 Y CA 0.828 58.933 58.100 0.009 0.000 1.202 57 Y CB 0.041 38.390 38.460 -0.185 0.000 0.990 57 Y HN 0.218 nan 8.280 nan 0.000 0.537 58 T N -0.920 113.786 114.554 0.253 0.000 2.904 58 T HA -0.197 4.153 4.350 0.000 0.000 0.267 58 T C 1.274 176.027 174.700 0.087 0.000 1.059 58 T CA 1.092 63.283 62.100 0.152 0.000 1.137 58 T CB -0.469 68.416 68.868 0.028 0.000 0.879 58 T HN 0.468 nan 8.240 nan 0.000 0.467 59 W N 1.714 123.058 121.300 0.073 0.000 2.402 59 W HA -0.005 4.656 4.660 0.001 0.000 0.286 59 W C 2.361 178.911 176.519 0.051 0.000 1.221 59 W CA 0.353 57.724 57.345 0.044 0.000 1.257 59 W CB 0.057 29.533 29.460 0.027 0.000 1.120 59 W HN 0.354 nan 8.180 nan 0.000 0.551 60 E N -0.296 120.098 120.200 0.324 0.000 2.106 60 E HA -0.230 4.121 4.350 0.000 0.000 0.192 60 E C 2.098 178.798 176.600 0.166 0.000 0.984 60 E CA 1.319 57.843 56.400 0.206 0.000 0.806 60 E CB -0.357 29.427 29.700 0.141 0.000 0.750 60 E HN 0.363 nan 8.360 nan 0.000 0.458 61 M N 0.200 119.884 119.600 0.140 0.000 2.200 61 M HA -0.102 4.378 4.480 0.000 0.000 0.265 61 M C 2.325 178.694 176.300 0.115 0.000 1.066 61 M CA 1.165 56.518 55.300 0.087 0.000 1.127 61 M CB -0.247 32.374 32.600 0.036 0.000 1.379 61 M HN 0.063 nan 8.290 nan 0.000 0.420 62 T N 0.446 115.063 114.554 0.105 0.000 2.643 62 T HA -0.152 4.198 4.350 0.000 0.000 0.264 62 T C 1.330 176.116 174.700 0.144 0.000 1.045 62 T CA 1.573 63.719 62.100 0.076 0.000 1.155 62 T CB -0.418 68.450 68.868 0.000 0.000 0.863 62 T HN 0.304 nan 8.240 nan 0.000 0.420 63 D N -0.010 120.531 120.400 0.236 0.000 2.133 63 D HA -0.103 4.537 4.640 0.000 0.000 0.195 63 D C 1.711 178.060 176.300 0.082 0.000 0.997 63 D CA 1.041 55.143 54.000 0.169 0.000 0.840 63 D CB -0.449 40.448 40.800 0.162 0.000 0.947 63 D HN 0.435 nan 8.370 nan 0.000 0.452 64 Y N 1.104 121.397 120.300 -0.012 0.000 2.145 64 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 64 Y C 2.244 178.081 175.900 -0.104 0.000 1.145 64 Y CA 1.362 59.410 58.100 -0.087 0.000 1.148 64 Y CB -0.293 38.085 38.460 -0.137 0.000 0.981 64 Y HN -0.065 nan 8.280 nan 0.000 0.507 65 L N -1.407 119.810 121.223 -0.009 0.000 2.156 65 L HA -0.170 4.171 4.340 0.000 0.000 0.208 65 L C 2.288 179.104 176.870 -0.090 0.000 1.095 65 L CA 0.771 55.578 54.840 -0.055 0.000 0.770 65 L CB -0.614 41.471 42.059 0.043 0.000 0.914 65 L HN 0.125 nan 8.230 nan 0.000 0.439 66 V N 0.058 119.939 119.914 -0.055 0.000 2.343 66 V HA -0.266 3.855 4.120 0.000 0.000 0.247 66 V C 2.256 178.297 176.094 -0.087 0.000 1.051 66 V CA 1.719 63.990 62.300 -0.047 0.000 1.036 66 V CB -0.415 31.409 31.823 0.001 0.000 0.654 66 V HN 0.471 nan 8.190 nan 0.000 0.451 67 E N -0.548 119.570 120.200 -0.137 0.000 2.268 67 E HA -0.178 4.172 4.350 0.000 0.000 0.195 67 E C 2.111 178.587 176.600 -0.207 0.000 0.995 67 E CA 0.560 56.860 56.400 -0.166 0.000 0.836 67 E CB -0.043 29.540 29.700 -0.195 0.000 0.763 67 E HN 0.540 nan 8.360 nan 0.000 0.491 68 Q N -0.655 118.990 119.800 -0.260 0.000 2.451 68 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 68 Q C 1.101 177.046 176.000 -0.091 0.000 0.947 68 Q CA 0.840 56.517 55.803 -0.209 0.000 0.937 68 Q CB 1.119 29.718 28.738 -0.232 0.000 1.025 68 Q HN 0.407 nan 8.270 nan 0.000 0.511 69 G N 1.728 110.480 108.800 -0.079 0.000 2.135 69 G HA2 -0.208 3.752 3.960 0.000 0.000 0.183 69 G HA3 -0.208 3.752 3.960 0.000 0.000 0.183 69 G C 0.239 175.121 174.900 -0.029 0.000 1.004 69 G CA 0.167 45.240 45.100 -0.045 0.000 0.677 69 G HN 0.406 nan 8.290 nan 0.000 0.512 70 I N -1.568 118.983 120.570 -0.033 0.000 2.779 70 I HA 0.559 4.729 4.170 0.000 0.000 0.285 70 I C 1.288 177.380 176.117 -0.043 0.000 1.134 70 I CA -0.031 61.252 61.300 -0.029 0.000 1.398 70 I CB 0.869 38.848 38.000 -0.036 0.000 1.404 70 I HN 0.182 nan 8.210 nan 0.000 0.587 71 K N 4.687 125.059 120.400 -0.046 0.000 2.360 71 K HA 0.377 4.697 4.320 0.000 0.000 0.196 71 K C 0.142 176.687 176.600 -0.092 0.000 1.049 71 K CA -0.069 56.184 56.287 -0.055 0.000 1.049 71 K CB 0.703 33.185 32.500 -0.031 0.000 0.881 71 K HN 0.820 nan 8.250 nan 0.000 0.542 72 M N 1.334 120.870 119.600 -0.108 0.000 2.414 72 M HA 0.328 4.808 4.480 0.000 0.000 0.287 72 M C -2.350 173.835 176.300 -0.192 0.000 1.181 72 M CA -1.107 54.102 55.300 -0.152 0.000 0.933 72 M CB 2.307 34.828 32.600 -0.132 0.000 1.732 72 M HN 0.111 nan 8.290 nan 0.000 0.486 73 L N 4.603 125.701 121.223 -0.209 0.000 2.341 73 L HA 0.794 5.134 4.340 0.000 0.000 0.278 73 L C -1.790 174.914 176.870 -0.276 0.000 1.005 73 L CA -0.437 54.260 54.840 -0.239 0.000 0.818 73 L CB 2.122 44.074 42.059 -0.178 0.000 1.259 73 L HN 0.524 nan 8.230 nan 0.000 0.418 74 V N 6.604 126.290 119.914 -0.379 0.000 2.378 74 V HA 0.423 4.543 4.120 0.000 0.000 0.288 74 V C 0.098 176.110 176.094 -0.137 0.000 1.016 74 V CA -0.414 61.705 62.300 -0.303 0.000 0.840 74 V CB 1.502 33.015 31.823 -0.518 0.000 0.994 74 V HN 0.596 nan 8.190 nan 0.000 0.431 75 I N 4.394 124.915 120.570 -0.081 0.000 2.269 75 I HA 0.286 4.456 4.170 0.000 0.000 0.293 75 I C 1.298 177.431 176.117 0.027 0.000 1.106 75 I CA -0.107 61.169 61.300 -0.041 0.000 1.248 75 I CB 1.283 39.241 38.000 -0.070 0.000 1.444 75 I HN 0.723 nan 8.210 nan 0.000 0.497 76 A N 5.538 128.417 122.820 0.098 0.000 2.276 76 A HA 0.097 4.418 4.320 0.000 0.000 0.212 76 A C 0.656 178.313 177.584 0.120 0.000 1.230 76 A CA -0.118 52.019 52.037 0.168 0.000 0.844 76 A CB -0.587 18.610 19.000 0.328 0.000 0.860 76 A HN 0.792 nan 8.150 nan 0.000 0.486 77 C N -1.669 117.669 119.300 0.064 0.000 2.547 77 C HA 0.548 5.009 4.460 0.000 0.000 0.313 77 C C 1.152 176.162 174.990 0.035 0.000 1.191 77 C CA -1.001 58.047 59.018 0.050 0.000 1.474 77 C CB 0.781 28.529 27.740 0.013 0.000 2.081 77 C HN 0.422 nan 8.230 nan 0.000 0.476 78 N N 1.929 120.656 118.700 0.044 0.000 2.061 78 N HA -0.137 4.603 4.740 0.000 0.000 0.193 78 N C 1.607 177.129 175.510 0.020 0.000 1.030 78 N CA 2.343 55.411 53.050 0.030 0.000 0.856 78 N CB -0.341 38.182 38.487 0.060 0.000 1.023 78 N HN 0.895 nan 8.380 nan 0.000 0.424 79 T N 1.462 116.043 114.554 0.045 0.000 2.652 79 T HA -0.112 4.238 4.350 0.000 0.000 0.267 79 T C 2.079 176.821 174.700 0.070 0.000 1.039 79 T CA 1.638 63.779 62.100 0.068 0.000 1.153 79 T CB -0.445 68.499 68.868 0.125 0.000 0.863 79 T HN 0.367 nan 8.240 nan 0.000 0.428 80 A N 1.339 124.209 122.820 0.082 0.000 1.902 80 A HA -0.125 4.195 4.320 0.000 0.000 0.217 80 A C 2.590 180.172 177.584 -0.003 0.000 1.181 80 A CA 2.126 54.205 52.037 0.071 0.000 0.623 80 A CB -1.370 17.671 19.000 0.067 0.000 0.818 80 A HN 0.481 nan 8.150 nan 0.000 0.443 81 T N 0.457 115.001 114.554 -0.017 0.000 2.652 81 T HA -0.114 4.236 4.350 0.000 0.000 0.267 81 T C 2.234 176.900 174.700 -0.056 0.000 1.039 81 T CA 1.903 63.975 62.100 -0.047 0.000 1.153 81 T CB -0.555 68.284 68.868 -0.048 0.000 0.863 81 T HN 0.625 nan 8.240 nan 0.000 0.428 82 A N 0.590 123.382 122.820 -0.047 0.000 1.908 82 A HA -0.067 4.253 4.320 0.000 0.000 0.218 82 A C 2.516 180.076 177.584 -0.040 0.000 1.181 82 A CA 1.733 53.739 52.037 -0.051 0.000 0.627 82 A CB -0.744 18.232 19.000 -0.040 0.000 0.818 82 A HN 0.402 nan 8.150 nan 0.000 0.445 83 V N -1.909 117.989 119.914 -0.027 0.000 2.949 83 V HA 0.173 4.293 4.120 0.000 0.000 0.245 83 V C 2.461 178.527 176.094 -0.046 0.000 1.086 83 V CA 1.411 63.694 62.300 -0.030 0.000 1.097 83 V CB -0.119 31.693 31.823 -0.019 0.000 0.762 83 V HN 0.579 nan 8.190 nan 0.000 0.470 84 A N -0.721 122.058 122.820 -0.068 0.000 2.192 84 A HA 0.213 4.533 4.320 0.000 0.000 0.208 84 A C 1.779 179.262 177.584 -0.168 0.000 1.220 84 A CA 0.312 52.273 52.037 -0.127 0.000 0.900 84 A CB -0.078 18.819 19.000 -0.171 0.000 0.937 84 A HN 0.321 nan 8.150 nan 0.000 0.487 85 L N 0.635 121.779 121.223 -0.132 0.000 1.976 85 L HA -0.244 4.096 4.340 0.000 0.000 0.223 85 L C 2.116 178.913 176.870 -0.120 0.000 1.081 85 L CA 2.879 57.639 54.840 -0.134 0.000 0.784 85 L CB -0.620 41.381 42.059 -0.097 0.000 0.896 85 L HN 0.394 nan 8.230 nan 0.000 0.438 86 E N -0.319 119.832 120.200 -0.082 0.000 2.085 86 E HA -0.261 4.089 4.350 0.000 0.000 0.194 86 E C 2.205 178.780 176.600 -0.041 0.000 0.994 86 E CA 1.572 57.939 56.400 -0.054 0.000 0.801 86 E CB -0.219 29.460 29.700 -0.036 0.000 0.743 86 E HN 0.674 nan 8.360 nan 0.000 0.453 87 E N -0.285 119.891 120.200 -0.041 0.000 2.047 87 E HA -0.164 4.186 4.350 0.000 0.000 0.191 87 E C 2.076 178.683 176.600 0.012 0.000 0.987 87 E CA 1.147 57.561 56.400 0.023 0.000 0.799 87 E CB -0.117 29.625 29.700 0.070 0.000 0.752 87 E HN 0.295 nan 8.360 nan 0.000 0.449 88 I N 0.819 121.263 120.570 -0.211 0.000 2.286 88 I HA -0.227 3.943 4.170 0.000 0.000 0.245 88 I C 2.660 178.678 176.117 -0.165 0.000 1.104 88 I CA 1.061 62.116 61.300 -0.407 0.000 1.397 88 I CB -0.223 37.334 38.000 -0.738 0.000 1.072 88 I HN 0.076 nan 8.210 nan 0.000 0.417 89 K N 1.735 122.057 120.400 -0.129 0.000 2.057 89 K HA -0.170 4.150 4.320 0.000 0.000 0.207 89 K C 2.139 178.723 176.600 -0.027 0.000 1.049 89 K CA 1.604 57.842 56.287 -0.081 0.000 0.931 89 K CB -0.135 32.322 32.500 -0.073 0.000 0.714 89 K HN 0.260 nan 8.250 nan 0.000 0.440 90 A N 0.607 123.428 122.820 0.002 0.000 1.969 90 A HA 0.011 4.332 4.320 0.000 0.000 0.218 90 A C 2.274 179.896 177.584 0.063 0.000 1.169 90 A CA 1.613 53.669 52.037 0.031 0.000 0.635 90 A CB -0.656 18.366 19.000 0.037 0.000 0.810 90 A HN 0.492 nan 8.150 nan 0.000 0.445 91 A N -0.626 122.266 122.820 0.119 0.000 1.935 91 A HA 0.363 4.683 4.320 0.000 0.000 0.214 91 A C 1.135 178.809 177.584 0.151 0.000 1.178 91 A CA 0.188 52.332 52.037 0.178 0.000 0.640 91 A CB -0.306 18.920 19.000 0.376 0.000 0.825 91 A HN 0.415 nan 8.150 nan 0.000 0.447 92 L N -0.342 120.957 121.223 0.127 0.000 2.453 92 L HA 0.208 4.548 4.340 0.000 0.000 0.261 92 L C 1.214 178.089 176.870 0.007 0.000 1.179 92 L CA -0.402 54.481 54.840 0.072 0.000 0.813 92 L CB 1.173 43.248 42.059 0.028 0.000 1.110 92 L HN 0.123 nan 8.230 nan 0.000 0.466 93 S N 0.859 116.552 115.700 -0.011 0.000 2.535 93 S HA 0.225 4.696 4.470 0.000 0.000 0.214 93 S C 0.343 174.884 174.600 -0.099 0.000 0.980 93 S CA -0.284 57.893 58.200 -0.038 0.000 0.907 93 S CB -0.199 62.988 63.200 -0.021 0.000 0.790 93 S HN 0.474 nan 8.310 nan 0.000 0.510 94 I N -0.773 119.726 120.570 -0.119 0.000 2.676 94 I HA 0.604 4.774 4.170 0.000 0.000 0.309 94 I C -3.107 172.851 176.117 -0.265 0.000 0.990 94 I CA -3.032 58.151 61.300 -0.195 0.000 1.168 94 I CB 0.800 38.714 38.000 -0.142 0.000 1.343 94 I HN -0.271 nan 8.210 nan 0.000 0.482 95 P HA 0.245 nan 4.420 nan 0.000 0.271 95 P C -1.077 176.093 177.300 -0.216 0.000 1.216 95 P CA -0.138 62.733 63.100 -0.381 0.000 0.776 95 P CB 1.058 32.464 31.700 -0.489 0.000 0.881 96 V N 4.653 124.471 119.914 -0.161 0.000 2.577 96 V HA 0.409 4.529 4.120 0.000 0.000 0.303 96 V C -0.208 175.821 176.094 -0.108 0.000 1.042 96 V CA -0.558 61.656 62.300 -0.144 0.000 0.872 96 V CB 1.732 33.467 31.823 -0.148 0.000 0.998 96 V HN 0.338 nan 8.190 nan 0.000 0.423 97 I N 3.123 123.628 120.570 -0.109 0.000 2.603 97 I HA 0.811 4.981 4.170 0.000 0.000 0.300 97 I C 0.639 176.716 176.117 -0.067 0.000 1.017 97 I CA -0.418 60.839 61.300 -0.072 0.000 1.098 97 I CB 1.626 39.594 38.000 -0.055 0.000 1.279 97 I HN 0.685 nan 8.210 nan 0.000 0.437 98 G N 2.280 111.052 108.800 -0.047 0.000 2.667 98 G HA2 0.584 4.544 3.960 0.000 0.000 0.310 98 G HA3 0.584 4.544 3.960 0.000 0.000 0.310 98 G C -0.089 174.805 174.900 -0.009 0.000 1.259 98 G CA -0.467 44.610 45.100 -0.038 0.000 1.019 98 G HN 0.558 nan 8.290 nan 0.000 0.496 99 V N -1.466 118.448 119.914 0.001 0.000 2.933 99 V HA 0.480 4.600 4.120 0.000 0.000 0.374 99 V C 0.777 176.887 176.094 0.026 0.000 1.321 99 V CA -0.114 62.208 62.300 0.036 0.000 1.290 99 V CB -0.996 30.870 31.823 0.072 0.000 1.346 99 V HN 0.600 nan 8.190 nan 0.000 0.560 100 I N -1.021 119.514 120.570 -0.058 0.000 3.570 100 I HA 0.171 4.341 4.170 0.000 0.000 0.270 100 I C 2.058 178.110 176.117 -0.108 0.000 1.162 100 I CA 0.343 61.522 61.300 -0.202 0.000 1.413 100 I CB 0.351 38.115 38.000 -0.393 0.000 1.437 100 I HN 0.219 nan 8.210 nan 0.000 0.457 101 L N 1.431 122.609 121.223 -0.075 0.000 2.056 101 L HA -0.091 4.249 4.340 0.000 0.000 0.207 101 L C -0.475 176.404 176.870 0.015 0.000 1.078 101 L CA 1.690 56.511 54.840 -0.032 0.000 0.749 101 L CB -1.689 40.347 42.059 -0.037 0.000 0.901 101 L HN 0.156 nan 8.230 nan 0.000 0.433 102 P HA -0.141 nan 4.420 nan 0.000 0.215 102 P C 1.555 178.894 177.300 0.066 0.000 1.153 102 P CA 1.704 64.828 63.100 0.041 0.000 0.853 102 P CB -0.141 31.584 31.700 0.042 0.000 0.788 103 G N -1.365 107.498 108.800 0.106 0.000 2.408 103 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 103 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 103 G C 1.447 176.433 174.900 0.143 0.000 1.150 103 G CA 1.240 46.422 45.100 0.136 0.000 0.776 103 G HN 0.173 nan 8.290 nan 0.000 0.542 104 T N 0.218 114.873 114.554 0.169 0.000 2.708 104 T HA -0.095 4.255 4.350 0.000 0.000 0.266 104 T C 2.321 177.068 174.700 0.078 0.000 1.037 104 T CA 1.244 63.431 62.100 0.145 0.000 1.146 104 T CB -0.133 68.798 68.868 0.105 0.000 0.865 104 T HN 0.274 nan 8.240 nan 0.000 0.435 105 R N 0.844 121.377 120.500 0.055 0.000 2.083 105 R HA -0.111 4.229 4.340 0.000 0.000 0.237 105 R C 2.606 178.927 176.300 0.035 0.000 1.137 105 R CA 1.594 57.715 56.100 0.035 0.000 0.951 105 R CB -0.492 29.823 30.300 0.024 0.000 0.851 105 R HN 0.386 nan 8.270 nan 0.000 0.434 106 A N 0.512 123.357 122.820 0.042 0.000 1.902 106 A HA -0.113 4.207 4.320 0.000 0.000 0.217 106 A C 2.334 179.937 177.584 0.032 0.000 1.181 106 A CA 1.718 53.776 52.037 0.035 0.000 0.623 106 A CB -0.741 18.281 19.000 0.038 0.000 0.818 106 A HN 0.555 nan 8.150 nan 0.000 0.443 107 A N -0.610 122.234 122.820 0.039 0.000 1.877 107 A HA -0.018 4.302 4.320 0.000 0.000 0.216 107 A C 2.197 179.797 177.584 0.026 0.000 1.186 107 A CA 1.732 53.787 52.037 0.030 0.000 0.620 107 A CB -1.043 17.978 19.000 0.035 0.000 0.822 107 A HN 0.417 nan 8.150 nan 0.000 0.443 108 V N 0.157 120.090 119.914 0.031 0.000 2.469 108 V HA -0.279 3.842 4.120 0.000 0.000 0.251 108 V C 2.534 178.639 176.094 0.018 0.000 1.064 108 V CA 2.480 64.794 62.300 0.024 0.000 1.066 108 V CB -0.575 31.262 31.823 0.025 0.000 0.667 108 V HN 0.683 nan 8.190 nan 0.000 0.461 109 K N -0.637 119.774 120.400 0.018 0.000 2.137 109 K HA -0.080 4.240 4.320 0.000 0.000 0.202 109 K C 2.232 178.840 176.600 0.013 0.000 1.052 109 K CA 0.698 56.994 56.287 0.015 0.000 0.961 109 K CB 0.048 32.557 32.500 0.015 0.000 0.741 109 K HN 0.209 nan 8.250 nan 0.000 0.452 110 K N 0.452 120.860 120.400 0.014 0.000 2.167 110 K HA -0.024 4.297 4.320 0.000 0.000 0.203 110 K C 0.808 177.414 176.600 0.010 0.000 1.052 110 K CA 0.506 56.800 56.287 0.012 0.000 0.956 110 K CB -0.243 32.264 32.500 0.012 0.000 0.735 110 K HN 0.105 nan 8.250 nan 0.000 0.451 111 T N 1.471 116.032 114.554 0.011 0.000 2.928 111 T HA -0.018 4.332 4.350 0.000 0.000 0.305 111 T C 0.991 175.696 174.700 0.008 0.000 1.035 111 T CA 0.136 62.241 62.100 0.009 0.000 1.145 111 T CB 0.703 69.577 68.868 0.010 0.000 0.963 111 T HN 0.059 nan 8.240 nan 0.000 0.545 112 Q N 3.013 122.817 119.800 0.006 0.000 2.462 112 Q HA 0.071 4.411 4.340 0.000 0.000 0.224 112 Q C 1.757 177.760 176.000 0.005 0.000 0.911 112 Q CA 0.785 56.592 55.803 0.006 0.000 0.925 112 Q CB -0.199 28.542 28.738 0.005 0.000 1.063 112 Q HN 0.899 nan 8.270 nan 0.000 0.572 113 N N 0.416 119.119 118.700 0.005 0.000 2.270 113 N HA 0.033 4.774 4.740 0.000 0.000 0.198 113 N C -0.222 175.291 175.510 0.005 0.000 1.117 113 N CA 0.085 53.138 53.050 0.005 0.000 0.845 113 N CB 0.241 38.730 38.487 0.004 0.000 0.980 113 N HN 0.036 nan 8.380 nan 0.000 0.486 114 K N -1.224 119.180 120.400 0.007 0.000 3.341 114 K HA -0.151 4.169 4.320 0.000 0.000 0.305 114 K C -0.895 175.709 176.600 0.008 0.000 1.270 114 K CA 0.766 57.057 56.287 0.008 0.000 0.897 114 K CB -1.179 31.325 32.500 0.008 0.000 1.264 114 K HN 0.334 nan 8.250 nan 0.000 0.468 115 Q N 1.000 120.804 119.800 0.006 0.000 2.465 115 Q HA 0.311 4.651 4.340 0.000 0.000 0.237 115 Q C -0.310 175.692 176.000 0.004 0.000 1.051 115 Q CA -0.153 55.653 55.803 0.005 0.000 0.874 115 Q CB 1.350 30.090 28.738 0.004 0.000 1.207 115 Q HN 0.056 nan 8.270 nan 0.000 0.508 116 V N 0.881 120.798 119.914 0.005 0.000 2.483 116 V HA 0.840 4.960 4.120 0.000 0.000 0.295 116 V C 0.553 176.645 176.094 -0.004 0.000 1.035 116 V CA -0.796 61.505 62.300 0.002 0.000 0.896 116 V CB 1.887 33.716 31.823 0.009 0.000 0.986 116 V HN 0.724 nan 8.190 nan 0.000 0.447 117 G N 3.557 112.348 108.800 -0.014 0.000 2.453 117 G HA2 0.771 4.731 3.960 0.000 0.000 0.323 117 G HA3 0.771 4.731 3.960 0.000 0.000 0.323 117 G C -1.392 173.475 174.900 -0.054 0.000 1.198 117 G CA -0.516 44.570 45.100 -0.023 0.000 0.959 117 G HN 0.564 nan 8.290 nan 0.000 0.482 118 I N 1.439 121.967 120.570 -0.070 0.000 2.644 118 I HA 0.556 4.726 4.170 0.000 0.000 0.291 118 I C -1.123 174.939 176.117 -0.092 0.000 1.180 118 I CA -1.173 60.039 61.300 -0.146 0.000 1.040 118 I CB 1.825 39.670 38.000 -0.260 0.000 1.255 118 I HN 0.625 nan 8.210 nan 0.000 0.422 119 I N 4.754 125.288 120.570 -0.059 0.000 2.646 119 I HA 1.033 5.203 4.170 0.000 0.000 0.299 119 I C -0.082 176.096 176.117 0.102 0.000 1.036 119 I CA -0.481 60.843 61.300 0.040 0.000 1.074 119 I CB 2.119 40.183 38.000 0.107 0.000 1.258 119 I HN 0.659 nan 8.210 nan 0.000 0.430 120 G N 2.277 111.151 108.800 0.124 0.000 2.341 120 G HA2 0.432 4.392 3.960 0.000 0.000 0.299 120 G HA3 0.432 4.392 3.960 0.000 0.000 0.299 120 G C -0.755 174.173 174.900 0.047 0.000 1.274 120 G CA -0.151 44.950 45.100 0.002 0.000 0.853 120 G HN 0.899 nan 8.290 nan 0.000 0.493 121 T N -1.249 113.304 114.554 -0.002 0.000 2.802 121 T HA 0.316 4.666 4.350 0.000 0.000 0.305 121 T C 1.565 176.271 174.700 0.011 0.000 1.053 121 T CA 0.309 62.420 62.100 0.017 0.000 1.058 121 T CB 1.147 70.022 68.868 0.011 0.000 0.988 121 T HN 0.954 nan 8.240 nan 0.000 0.539 122 I N 2.013 122.586 120.570 0.005 0.000 2.361 122 I HA 0.073 4.243 4.170 0.000 0.000 0.251 122 I C 2.294 178.421 176.117 0.017 0.000 1.133 122 I CA 1.678 62.980 61.300 0.004 0.000 1.413 122 I CB -1.206 36.794 38.000 0.000 0.000 1.073 122 I HN 0.931 nan 8.210 nan 0.000 0.424 123 G N -0.969 107.846 108.800 0.024 0.000 2.421 123 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 123 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 123 G C 1.582 176.503 174.900 0.036 0.000 1.171 123 G CA 1.271 46.389 45.100 0.030 0.000 0.775 123 G HN 0.393 nan 8.290 nan 0.000 0.543 124 T N 0.797 115.377 114.554 0.043 0.000 2.708 124 T HA -0.113 4.237 4.350 0.000 0.000 0.266 124 T C 2.565 177.314 174.700 0.082 0.000 1.037 124 T CA 1.298 63.440 62.100 0.070 0.000 1.146 124 T CB -0.319 68.605 68.868 0.093 0.000 0.865 124 T HN 0.042 nan 8.240 nan 0.000 0.435 125 V N 1.610 121.559 119.914 0.059 0.000 2.287 125 V HA -0.154 3.966 4.120 0.000 0.000 0.248 125 V C 2.582 178.701 176.094 0.041 0.000 1.053 125 V CA 1.463 63.794 62.300 0.051 0.000 1.027 125 V CB -0.418 31.416 31.823 0.020 0.000 0.646 125 V HN 0.321 nan 8.190 nan 0.000 0.447 126 K N 0.831 121.248 120.400 0.028 0.000 2.209 126 K HA -0.087 4.233 4.320 0.000 0.000 0.204 126 K C 2.399 179.012 176.600 0.021 0.000 1.048 126 K CA 1.576 57.876 56.287 0.021 0.000 0.940 126 K CB -0.725 31.784 32.500 0.016 0.000 0.729 126 K HN 0.700 nan 8.250 nan 0.000 0.451 127 S N 0.464 116.179 115.700 0.026 0.000 2.447 127 S HA -0.143 4.328 4.470 0.000 0.000 0.233 127 S C 0.839 175.449 174.600 0.016 0.000 1.006 127 S CA 0.629 58.839 58.200 0.016 0.000 0.957 127 S CB -0.152 63.055 63.200 0.011 0.000 0.773 127 S HN 0.357 nan 8.310 nan 0.000 0.507 128 Q N -0.891 118.929 119.800 0.034 0.000 2.416 128 Q HA -0.291 4.050 4.340 0.000 0.000 0.235 128 Q C 1.398 177.417 176.000 0.031 0.000 0.773 128 Q CA 0.568 56.394 55.803 0.040 0.000 1.286 128 Q CB -2.353 26.399 28.738 0.023 0.000 1.556 128 Q HN 0.777 nan 8.270 nan 0.000 0.650 129 A N 0.092 122.916 122.820 0.005 0.000 1.892 129 A HA -0.227 4.093 4.320 0.000 0.000 0.218 129 A C 1.399 178.924 177.584 -0.099 0.000 1.188 129 A CA 1.958 53.948 52.037 -0.077 0.000 0.631 129 A CB -0.693 18.212 19.000 -0.158 0.000 0.822 129 A HN 0.526 nan 8.150 nan 0.000 0.447 130 Y N -0.695 119.602 120.300 -0.004 0.000 2.200 130 Y HA -0.153 4.397 4.550 0.001 0.000 0.290 130 Y C 2.558 178.458 175.900 -0.000 0.000 1.137 130 Y CA 1.700 59.800 58.100 -0.002 0.000 1.163 130 Y CB -0.166 38.294 38.460 -0.000 0.000 0.988 130 Y HN 0.502 nan 8.280 nan 0.000 0.518 131 E N 0.646 120.941 120.200 0.158 0.000 2.058 131 E HA -0.238 4.112 4.350 0.000 0.000 0.194 131 E C 1.949 178.582 176.600 0.053 0.000 0.997 131 E CA 1.397 57.850 56.400 0.089 0.000 0.801 131 E CB 0.006 29.743 29.700 0.062 0.000 0.746 131 E HN 0.412 nan 8.360 nan 0.000 0.450 132 K N 0.026 120.445 120.400 0.032 0.000 2.026 132 K HA -0.134 4.186 4.320 0.000 0.000 0.208 132 K C 2.230 178.833 176.600 0.005 0.000 1.048 132 K CA 1.094 57.387 56.287 0.010 0.000 0.929 132 K CB -0.200 32.296 32.500 -0.006 0.000 0.713 132 K HN 0.127 nan 8.250 nan 0.000 0.439 133 A N 1.596 124.412 122.820 -0.006 0.000 1.902 133 A HA -0.149 4.171 4.320 0.000 0.000 0.217 133 A C 2.183 179.780 177.584 0.021 0.000 1.181 133 A CA 1.304 53.334 52.037 -0.011 0.000 0.623 133 A CB -0.677 18.293 19.000 -0.050 0.000 0.818 133 A HN 0.155 nan 8.150 nan 0.000 0.443 134 L N -0.807 120.447 121.223 0.052 0.000 2.017 134 L HA -0.198 4.142 4.340 0.000 0.000 0.208 134 L C 2.519 179.408 176.870 0.033 0.000 1.073 134 L CA 1.833 56.706 54.840 0.055 0.000 0.745 134 L CB -0.375 41.728 42.059 0.073 0.000 0.894 134 L HN 0.332 nan 8.230 nan 0.000 0.432 135 K N -0.250 120.167 120.400 0.028 0.000 2.365 135 K HA -0.117 4.203 4.320 0.000 0.000 0.199 135 K C 1.777 178.384 176.600 0.012 0.000 1.045 135 K CA 0.729 57.027 56.287 0.019 0.000 0.962 135 K CB 0.025 32.536 32.500 0.018 0.000 0.759 135 K HN 0.374 nan 8.250 nan 0.000 0.469 136 E N 0.613 120.818 120.200 0.009 0.000 2.347 136 E HA -0.106 4.244 4.350 0.000 0.000 0.196 136 E C 1.421 178.023 176.600 0.004 0.000 1.008 136 E CA 0.797 57.199 56.400 0.003 0.000 0.852 136 E CB 0.259 29.957 29.700 -0.003 0.000 0.783 136 E HN 0.238 nan 8.360 nan 0.000 0.505 137 K N -0.096 120.309 120.400 0.008 0.000 2.190 137 K HA 0.116 4.436 4.320 0.000 0.000 0.202 137 K C 0.227 176.832 176.600 0.009 0.000 1.045 137 K CA 0.504 56.796 56.287 0.008 0.000 0.976 137 K CB 1.116 33.623 32.500 0.012 0.000 0.849 137 K HN -0.166 nan 8.250 nan 0.000 0.468 138 V N 3.727 123.648 119.914 0.012 0.000 2.454 138 V HA 0.108 4.228 4.120 0.000 0.000 0.267 138 V C -2.108 173.993 176.094 0.012 0.000 0.993 138 V CA -1.126 61.181 62.300 0.011 0.000 0.836 138 V CB 1.548 33.378 31.823 0.013 0.000 1.055 138 V HN 0.070 nan 8.190 nan 0.000 0.452 139 P HA -0.138 nan 4.420 nan 0.000 0.221 139 P C 0.770 178.075 177.300 0.009 0.000 1.145 139 P CA 1.091 64.197 63.100 0.009 0.000 0.795 139 P CB 0.559 32.263 31.700 0.007 0.000 0.775 140 E N -0.436 119.769 120.200 0.009 0.000 2.511 140 E HA 0.060 4.410 4.350 0.000 0.000 0.196 140 E C 0.780 177.386 176.600 0.009 0.000 1.066 140 E CA 0.003 56.407 56.400 0.008 0.000 0.871 140 E CB -0.647 29.057 29.700 0.007 0.000 0.863 140 E HN 0.333 nan 8.360 nan 0.000 0.520 141 L N 1.050 122.280 121.223 0.011 0.000 2.456 141 L HA 0.110 4.450 4.340 0.000 0.000 0.272 141 L C 0.164 177.042 176.870 0.012 0.000 1.189 141 L CA 0.180 55.028 54.840 0.013 0.000 0.846 141 L CB 0.636 42.706 42.059 0.017 0.000 1.111 141 L HN -0.066 nan 8.230 nan 0.000 0.475 142 T N 2.777 117.338 114.554 0.011 0.000 2.853 142 T HA 0.353 4.703 4.350 0.000 0.000 0.317 142 T C -0.122 174.584 174.700 0.010 0.000 1.059 142 T CA -0.374 61.731 62.100 0.009 0.000 0.954 142 T CB 0.841 69.713 68.868 0.007 0.000 0.994 142 T HN 0.192 nan 8.240 nan 0.000 0.479 143 V N 4.379 124.301 119.914 0.013 0.000 2.370 143 V HA 0.388 4.509 4.120 0.000 0.000 0.279 143 V C 0.489 176.590 176.094 0.010 0.000 1.029 143 V CA -0.627 61.682 62.300 0.015 0.000 0.870 143 V CB 1.463 33.302 31.823 0.026 0.000 0.984 143 V HN 0.828 nan 8.190 nan 0.000 0.451 144 T N 3.775 118.331 114.554 0.004 0.000 2.770 144 T HA 0.344 4.694 4.350 0.000 0.000 0.297 144 T C 0.057 174.754 174.700 -0.006 0.000 0.997 144 T CA -0.256 61.843 62.100 -0.000 0.000 0.949 144 T CB 0.939 69.805 68.868 -0.004 0.000 0.941 144 T HN 0.608 nan 8.240 nan 0.000 0.457 145 S N 3.316 119.015 115.700 -0.002 0.000 2.429 145 S HA 0.608 5.078 4.470 0.000 0.000 0.302 145 S C -0.721 173.871 174.600 -0.015 0.000 1.115 145 S CA -0.719 57.478 58.200 -0.005 0.000 1.095 145 S CB 0.766 63.975 63.200 0.015 0.000 0.987 145 S HN 0.543 nan 8.310 nan 0.000 0.474 146 L N 3.652 124.858 121.223 -0.029 0.000 2.376 146 L HA 0.781 5.121 4.340 0.000 0.000 0.275 146 L C -0.226 176.603 176.870 -0.069 0.000 0.987 146 L CA -0.485 54.327 54.840 -0.047 0.000 0.828 146 L CB 1.171 43.197 42.059 -0.054 0.000 1.249 146 L HN 0.680 nan 8.230 nan 0.000 0.409 147 A N 3.893 126.669 122.820 -0.073 0.000 2.354 147 A HA 0.523 4.843 4.320 0.000 0.000 0.269 147 A C -0.250 177.214 177.584 -0.200 0.000 1.109 147 A CA -0.298 51.685 52.037 -0.090 0.000 0.800 147 A CB 0.131 19.098 19.000 -0.055 0.000 1.045 147 A HN 0.856 nan 8.150 nan 0.000 0.489 148 C N 4.595 123.711 119.300 -0.306 0.000 2.955 148 C HA 0.328 4.788 4.460 0.000 0.000 0.262 148 C C -1.294 173.448 174.990 -0.412 0.000 1.279 148 C CA -0.705 57.892 59.018 -0.702 0.000 1.615 148 C CB -0.335 26.336 27.740 -1.781 0.000 1.755 148 C HN 0.798 nan 8.230 nan 0.000 0.452 149 P HA -0.221 nan 4.420 nan 0.000 0.220 149 P C 1.233 178.543 177.300 0.017 0.000 1.155 149 P CA 1.789 64.858 63.100 -0.052 0.000 0.880 149 P CB 0.142 31.821 31.700 -0.034 0.000 0.790 150 K N -2.670 117.770 120.400 0.065 0.000 2.374 150 K HA 0.157 4.478 4.320 0.000 0.000 0.196 150 K C 1.841 178.602 176.600 0.269 0.000 1.023 150 K CA -0.013 56.362 56.287 0.148 0.000 1.103 150 K CB -0.151 32.428 32.500 0.131 0.000 0.848 150 K HN 0.220 nan 8.250 nan 0.000 0.528 151 F N 0.732 120.652 119.950 -0.050 0.000 2.095 151 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 151 F C 2.317 178.119 175.800 0.004 0.000 1.104 151 F CA 0.552 58.487 58.000 -0.108 0.000 1.232 151 F CB -0.266 38.493 39.000 -0.402 0.000 0.987 151 F HN -0.211 nan 8.300 nan 0.000 0.475 152 V N -0.692 119.372 119.914 0.250 0.000 2.332 152 V HA -0.349 3.771 4.120 0.000 0.000 0.248 152 V C 2.442 178.575 176.094 0.065 0.000 1.055 152 V CA 2.139 64.447 62.300 0.013 0.000 1.038 152 V CB -0.754 30.951 31.823 -0.197 0.000 0.651 152 V HN 0.372 nan 8.190 nan 0.000 0.450 153 S N -0.534 115.219 115.700 0.089 0.000 2.359 153 S HA -0.193 4.278 4.470 0.000 0.000 0.224 153 S C 1.991 176.659 174.600 0.113 0.000 1.035 153 S CA 2.028 60.285 58.200 0.095 0.000 1.018 153 S CB -0.245 63.003 63.200 0.080 0.000 0.876 153 S HN 0.342 nan 8.310 nan 0.000 0.448 154 V N 1.470 121.443 119.914 0.098 0.000 2.287 154 V HA -0.153 3.968 4.120 0.000 0.000 0.248 154 V C 2.491 178.671 176.094 0.143 0.000 1.053 154 V CA 1.988 64.331 62.300 0.073 0.000 1.027 154 V CB -0.810 31.008 31.823 -0.009 0.000 0.646 154 V HN 0.444 nan 8.190 nan 0.000 0.447 155 V N -0.379 119.643 119.914 0.181 0.000 2.307 155 V HA -0.260 3.860 4.120 0.000 0.000 0.245 155 V C 2.359 178.757 176.094 0.507 0.000 1.045 155 V CA 2.082 64.551 62.300 0.281 0.000 1.024 155 V CB -0.671 31.253 31.823 0.167 0.000 0.651 155 V HN 0.576 nan 8.190 nan 0.000 0.449 156 E N 0.062 120.535 120.200 0.455 0.000 2.268 156 E HA -0.124 4.227 4.350 0.000 0.000 0.195 156 E C 2.001 178.755 176.600 0.255 0.000 0.995 156 E CA 1.156 57.800 56.400 0.406 0.000 0.836 156 E CB -0.052 29.828 29.700 0.301 0.000 0.763 156 E HN 0.499 nan 8.360 nan 0.000 0.491 157 S N 0.766 116.595 115.700 0.215 0.000 2.605 157 S HA 0.030 4.500 4.470 0.000 0.000 0.217 157 S C 0.142 174.827 174.600 0.142 0.000 0.958 157 S CA -0.193 58.089 58.200 0.136 0.000 0.919 157 S CB 0.149 63.404 63.200 0.091 0.000 0.780 157 S HN 0.262 nan 8.310 nan 0.000 0.507 158 N N 2.210 121.069 118.700 0.266 0.000 2.725 158 N HA -0.129 4.612 4.740 0.000 0.000 0.251 158 N C -0.457 175.033 175.510 -0.034 0.000 1.031 158 N CA 0.578 53.792 53.050 0.273 0.000 0.720 158 N CB -0.733 37.883 38.487 0.215 0.000 0.930 158 N HN 0.483 nan 8.380 nan 0.000 0.543 159 E N -0.587 119.588 120.200 -0.042 0.000 2.887 159 E HA 0.044 4.394 4.350 0.000 0.000 0.206 159 E C 0.791 177.277 176.600 -0.190 0.000 0.983 159 E CA -0.239 56.070 56.400 -0.151 0.000 1.141 159 E CB -0.296 29.374 29.700 -0.050 0.000 1.061 159 E HN 0.628 nan 8.360 nan 0.000 0.468 160 Y N -1.551 118.692 120.300 -0.094 0.000 2.680 160 Y HA 0.047 4.597 4.550 -0.000 0.000 0.303 160 Y C 1.398 177.111 175.900 -0.311 0.000 1.166 160 Y CA 0.741 58.697 58.100 -0.240 0.000 1.344 160 Y CB -0.190 38.064 38.460 -0.343 0.000 1.002 160 Y HN 0.056 nan 8.280 nan 0.000 0.537 161 H N -0.135 118.743 119.070 -0.320 0.000 3.058 161 H HA 0.298 4.854 4.556 -0.001 0.000 0.266 161 H C 0.616 175.851 175.328 -0.156 0.000 1.135 161 H CA 0.082 56.016 56.048 -0.189 0.000 1.174 161 H CB 0.397 30.026 29.762 -0.221 0.000 1.581 161 H HN 0.394 nan 8.280 nan 0.000 0.553 162 S N 0.008 115.673 115.700 -0.058 0.000 2.655 162 S HA 0.099 4.569 4.470 0.000 0.000 0.265 162 S C 1.762 176.337 174.600 -0.042 0.000 1.240 162 S CA 0.062 58.231 58.200 -0.052 0.000 0.986 162 S CB 1.642 64.803 63.200 -0.065 0.000 0.985 162 S HN 0.251 nan 8.310 nan 0.000 0.562 163 S N 0.366 116.045 115.700 -0.036 0.000 2.383 163 S HA -0.108 4.362 4.470 0.000 0.000 0.227 163 S C 1.798 176.377 174.600 -0.035 0.000 1.026 163 S CA 1.057 59.238 58.200 -0.032 0.000 0.981 163 S CB -1.203 61.982 63.200 -0.026 0.000 0.818 163 S HN 0.590 nan 8.310 nan 0.000 0.472 164 V N 2.741 122.634 119.914 -0.035 0.000 2.332 164 V HA -0.169 3.951 4.120 0.000 0.000 0.248 164 V C 3.109 179.174 176.094 -0.048 0.000 1.055 164 V CA 1.677 63.959 62.300 -0.031 0.000 1.038 164 V CB -1.612 30.197 31.823 -0.023 0.000 0.651 164 V HN 0.662 nan 8.190 nan 0.000 0.450 165 A N 0.148 122.925 122.820 -0.071 0.000 1.858 165 A HA -0.252 4.068 4.320 0.000 0.000 0.216 165 A C 2.284 179.784 177.584 -0.140 0.000 1.190 165 A CA 2.099 54.063 52.037 -0.123 0.000 0.617 165 A CB -0.505 18.416 19.000 -0.131 0.000 0.827 165 A HN 0.545 nan 8.150 nan 0.000 0.443 166 K N -0.343 120.000 120.400 -0.096 0.000 2.152 166 K HA -0.178 4.142 4.320 0.000 0.000 0.206 166 K C 2.173 178.736 176.600 -0.063 0.000 1.048 166 K CA 1.588 57.826 56.287 -0.082 0.000 0.933 166 K CB -0.133 32.338 32.500 -0.049 0.000 0.721 166 K HN 0.566 nan 8.250 nan 0.000 0.447 167 K N 1.452 121.825 120.400 -0.046 0.000 2.031 167 K HA -0.069 4.252 4.320 0.000 0.000 0.205 167 K C 2.048 178.642 176.600 -0.010 0.000 1.049 167 K CA 0.918 57.191 56.287 -0.023 0.000 0.939 167 K CB 0.010 32.501 32.500 -0.014 0.000 0.717 167 K HN 0.022 nan 8.250 nan 0.000 0.438 168 I N 1.051 121.611 120.570 -0.017 0.000 2.179 168 I HA -0.268 3.902 4.170 0.000 0.000 0.242 168 I C 2.238 178.408 176.117 0.087 0.000 1.088 168 I CA 1.003 62.325 61.300 0.037 0.000 1.357 168 I CB -0.137 37.880 38.000 0.029 0.000 1.051 168 I HN 0.015 nan 8.210 nan 0.000 0.409 169 V N 0.916 120.781 119.914 -0.082 0.000 2.358 169 V HA -0.244 3.876 4.120 0.000 0.000 0.246 169 V C 2.704 178.826 176.094 0.047 0.000 1.047 169 V CA 1.845 64.089 62.300 -0.093 0.000 1.035 169 V CB -0.969 30.630 31.823 -0.373 0.000 0.658 169 V HN 0.473 nan 8.190 nan 0.000 0.452 170 A N -0.056 122.763 122.820 -0.002 0.000 1.865 170 A HA -0.264 4.056 4.320 0.000 0.000 0.217 170 A C 2.179 179.782 177.584 0.032 0.000 1.191 170 A CA 2.088 54.131 52.037 0.010 0.000 0.623 170 A CB -0.502 18.495 19.000 -0.006 0.000 0.826 170 A HN 0.632 nan 8.150 nan 0.000 0.444 171 E N -0.954 119.269 120.200 0.037 0.000 2.047 171 E HA -0.121 4.229 4.350 0.000 0.000 0.191 171 E C 2.148 178.776 176.600 0.047 0.000 0.987 171 E CA 1.567 57.988 56.400 0.036 0.000 0.799 171 E CB -0.406 29.314 29.700 0.032 0.000 0.752 171 E HN 0.597 nan 8.360 nan 0.000 0.449 172 T N 1.468 116.076 114.554 0.089 0.000 2.684 172 T HA -0.135 4.216 4.350 0.000 0.000 0.267 172 T C 1.607 176.328 174.700 0.036 0.000 1.036 172 T CA 0.931 63.069 62.100 0.063 0.000 1.148 172 T CB -0.090 68.845 68.868 0.113 0.000 0.863 172 T HN -0.027 nan 8.240 nan 0.000 0.436 173 L N 0.812 122.085 121.223 0.084 0.000 2.554 173 L HA 0.370 4.710 4.340 0.000 0.000 0.226 173 L C 2.500 179.386 176.870 0.026 0.000 1.137 173 L CA 0.225 55.096 54.840 0.053 0.000 0.863 173 L CB -1.323 40.787 42.059 0.084 0.000 0.985 173 L HN 0.179 nan 8.230 nan 0.000 0.451 174 A N 1.451 124.284 122.820 0.023 0.000 1.881 174 A HA -0.207 4.113 4.320 0.000 0.000 0.219 174 A C 0.036 177.624 177.584 0.006 0.000 1.215 174 A CA 2.382 54.426 52.037 0.012 0.000 0.648 174 A CB -2.083 16.924 19.000 0.010 0.000 0.832 174 A HN 0.392 nan 8.150 nan 0.000 0.455 175 P HA -0.124 nan 4.420 nan 0.000 0.221 175 P C 1.370 178.669 177.300 -0.001 0.000 1.145 175 P CA 0.952 64.051 63.100 -0.001 0.000 0.795 175 P CB -0.170 31.527 31.700 -0.005 0.000 0.775 176 L N -0.128 121.095 121.223 -0.000 0.000 2.270 176 L HA -0.028 4.312 4.340 0.000 0.000 0.210 176 L C 2.440 179.312 176.870 0.002 0.000 1.104 176 L CA 1.768 56.608 54.840 -0.000 0.000 0.804 176 L CB -1.174 40.886 42.059 0.001 0.000 0.937 176 L HN 0.093 nan 8.230 nan 0.000 0.450 177 T N -4.406 110.150 114.554 0.004 0.000 3.163 177 T HA -0.075 4.275 4.350 0.000 0.000 0.260 177 T C 1.168 175.869 174.700 0.002 0.000 1.156 177 T CA 1.003 63.105 62.100 0.003 0.000 1.072 177 T CB -0.570 68.300 68.868 0.004 0.000 0.937 177 T HN 0.369 nan 8.240 nan 0.000 0.528 178 T N -1.899 112.656 114.554 0.001 0.000 3.331 178 T HA 0.452 4.802 4.350 0.000 0.000 0.282 178 T C 0.500 175.200 174.700 0.001 0.000 1.010 178 T CA -0.829 61.272 62.100 0.001 0.000 0.928 178 T CB 0.045 68.914 68.868 0.001 0.000 1.154 178 T HN 0.333 nan 8.240 nan 0.000 0.516 179 K N 1.171 121.571 120.400 0.001 0.000 2.469 179 K HA 0.315 4.635 4.320 0.000 0.000 0.204 179 K C 0.006 176.607 176.600 0.001 0.000 1.047 179 K CA -0.486 55.801 56.287 0.001 0.000 1.072 179 K CB 0.407 32.907 32.500 0.000 0.000 0.863 179 K HN 0.176 nan 8.250 nan 0.000 0.530 180 K N 0.996 121.397 120.400 0.001 0.000 3.069 180 K HA -0.185 4.135 4.320 0.000 0.000 0.267 180 K C -0.447 176.154 176.600 0.002 0.000 1.082 180 K CA 0.501 56.789 56.287 0.001 0.000 0.782 180 K CB -1.690 30.811 32.500 0.002 0.000 1.230 180 K HN 0.285 nan 8.250 nan 0.000 0.488 181 I N 1.903 122.474 120.570 0.001 0.000 2.471 181 I HA -0.039 4.131 4.170 0.000 0.000 0.286 181 I C 1.419 177.537 176.117 0.001 0.000 1.079 181 I CA 0.184 61.485 61.300 0.001 0.000 1.398 181 I CB 0.574 38.574 38.000 -0.001 0.000 1.403 181 I HN 0.204 nan 8.210 nan 0.000 0.530 182 D N 2.542 122.943 120.400 0.002 0.000 2.398 182 D HA 0.040 4.680 4.640 0.000 0.000 0.210 182 D C 0.036 176.337 176.300 0.002 0.000 1.094 182 D CA 0.074 54.075 54.000 0.002 0.000 0.839 182 D CB 0.520 41.322 40.800 0.003 0.000 0.963 182 D HN 0.331 nan 8.370 nan 0.000 0.506 183 T N 0.752 115.306 114.554 0.001 0.000 2.991 183 T HA 0.463 4.813 4.350 0.000 0.000 0.303 183 T C -1.513 173.183 174.700 -0.007 0.000 1.015 183 T CA -0.665 61.434 62.100 -0.001 0.000 1.007 183 T CB 1.923 70.792 68.868 0.002 0.000 1.034 183 T HN 0.065 nan 8.240 nan 0.000 0.446 184 L N 4.469 125.686 121.223 -0.009 0.000 2.376 184 L HA 0.676 5.016 4.340 0.000 0.000 0.275 184 L C -1.119 175.732 176.870 -0.031 0.000 0.987 184 L CA -0.660 54.169 54.840 -0.018 0.000 0.828 184 L CB 0.899 42.956 42.059 -0.003 0.000 1.249 184 L HN 0.666 nan 8.230 nan 0.000 0.409 185 I N 5.679 126.202 120.570 -0.078 0.000 2.395 185 I HA 0.189 4.359 4.170 0.000 0.000 0.289 185 I C -0.105 175.938 176.117 -0.123 0.000 1.023 185 I CA -0.277 60.944 61.300 -0.130 0.000 1.350 185 I CB 0.924 38.753 38.000 -0.285 0.000 1.409 185 I HN 0.467 nan 8.210 nan 0.000 0.507 186 L N 6.832 128.022 121.223 -0.055 0.000 2.375 186 L HA 0.224 4.565 4.340 0.000 0.000 0.276 186 L C 1.350 178.160 176.870 -0.100 0.000 1.162 186 L CA -0.209 54.652 54.840 0.036 0.000 0.991 186 L CB 0.109 42.224 42.059 0.094 0.000 1.315 186 L HN 0.823 nan 8.230 nan 0.000 0.431 187 G N 1.322 109.984 108.800 -0.231 0.000 3.295 187 G HA2 0.060 4.020 3.960 0.000 0.000 0.231 187 G HA3 0.060 4.020 3.960 0.000 0.000 0.231 187 G C 0.066 174.842 174.900 -0.206 0.000 1.277 187 G CA -0.016 44.907 45.100 -0.295 0.000 1.013 187 G HN 0.588 nan 8.290 nan 0.000 0.509 188 C N 0.265 119.319 119.300 -0.411 0.000 2.642 188 C HA 0.497 4.957 4.460 0.000 0.000 0.344 188 C C 1.660 176.477 174.990 -0.289 0.000 1.110 188 C CA 0.042 58.755 59.018 -0.509 0.000 1.298 188 C CB 0.753 27.716 27.740 -1.295 0.000 1.827 188 C HN 0.403 nan 8.230 nan 0.000 0.467 189 T N 0.679 115.200 114.554 -0.055 0.000 3.098 189 T HA -0.090 4.260 4.350 0.000 0.000 0.266 189 T C 1.019 175.711 174.700 -0.014 0.000 1.145 189 T CA 1.527 63.624 62.100 -0.005 0.000 1.092 189 T CB -0.477 68.415 68.868 0.041 0.000 0.908 189 T HN 0.901 nan 8.240 nan 0.000 0.526 190 H N -0.418 118.626 119.070 -0.044 0.000 2.482 190 H HA 0.177 4.733 4.556 -0.000 0.000 0.286 190 H C 1.457 176.806 175.328 0.034 0.000 1.017 190 H CA 0.921 56.970 56.048 0.001 0.000 1.322 190 H CB -0.276 29.584 29.762 0.164 0.000 1.426 190 H HN 0.311 nan 8.280 nan 0.000 0.546 191 Y N 0.054 120.369 120.300 0.025 0.000 2.315 191 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 191 Y C -0.679 175.130 175.900 -0.152 0.000 1.154 191 Y CA 0.004 58.083 58.100 -0.035 0.000 1.229 191 Y CB -1.694 36.798 38.460 0.053 0.000 0.980 191 Y HN 0.308 nan 8.280 nan 0.000 0.540 192 P HA -0.153 nan 4.420 nan 0.000 0.219 192 P C 1.744 178.874 177.300 -0.283 0.000 1.146 192 P CA 1.083 64.102 63.100 -0.135 0.000 0.808 192 P CB 0.035 31.650 31.700 -0.142 0.000 0.779 193 L N -1.628 119.311 121.223 -0.474 0.000 2.275 193 L HA -0.081 4.259 4.340 0.000 0.000 0.215 193 L C 1.864 178.422 176.870 -0.519 0.000 1.119 193 L CA 1.675 56.059 54.840 -0.759 0.000 0.790 193 L CB -1.220 40.059 42.059 -1.300 0.000 0.919 193 L HN 0.133 nan 8.230 nan 0.000 0.443 194 L N -1.524 119.492 121.223 -0.345 0.000 2.640 194 L HA 0.061 4.402 4.340 0.000 0.000 0.230 194 L C 2.347 179.082 176.870 -0.226 0.000 1.123 194 L CA -0.122 54.534 54.840 -0.307 0.000 0.900 194 L CB -0.166 41.645 42.059 -0.413 0.000 1.146 194 L HN 0.150 nan 8.230 nan 0.000 0.484 195 R N 1.472 121.869 120.500 -0.173 0.000 2.133 195 R HA -0.216 4.124 4.340 0.000 0.000 0.245 195 R C -0.518 175.736 176.300 -0.077 0.000 1.137 195 R CA 2.226 58.265 56.100 -0.102 0.000 0.947 195 R CB -1.044 29.208 30.300 -0.080 0.000 0.865 195 R HN 0.185 nan 8.270 nan 0.000 0.437 196 P HA -0.173 nan 4.420 nan 0.000 0.215 196 P C 1.116 178.398 177.300 -0.031 0.000 1.157 196 P CA 1.583 64.675 63.100 -0.014 0.000 0.874 196 P CB -0.061 31.675 31.700 0.060 0.000 0.790 197 I N -1.483 119.047 120.570 -0.066 0.000 2.179 197 I HA -0.219 3.952 4.170 0.000 0.000 0.242 197 I C 2.308 178.372 176.117 -0.088 0.000 1.088 197 I CA 1.398 62.648 61.300 -0.083 0.000 1.357 197 I CB -0.633 37.283 38.000 -0.141 0.000 1.051 197 I HN -0.121 nan 8.210 nan 0.000 0.409 198 I N 0.401 120.905 120.570 -0.110 0.000 2.208 198 I HA -0.330 3.840 4.170 0.000 0.000 0.245 198 I C 2.713 178.810 176.117 -0.033 0.000 1.097 198 I CA 1.389 62.646 61.300 -0.071 0.000 1.363 198 I CB -0.351 37.611 38.000 -0.063 0.000 1.051 198 I HN 0.286 nan 8.210 nan 0.000 0.413 199 Q N 1.448 121.229 119.800 -0.032 0.000 2.050 199 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 199 Q C 1.867 177.858 176.000 -0.014 0.000 0.980 199 Q CA 2.301 58.094 55.803 -0.017 0.000 0.840 199 Q CB -0.387 28.342 28.738 -0.015 0.000 0.898 199 Q HN 0.432 nan 8.270 nan 0.000 0.424 200 N N -1.161 117.528 118.700 -0.018 0.000 2.104 200 N HA -0.138 4.602 4.740 0.000 0.000 0.190 200 N C 1.403 176.905 175.510 -0.013 0.000 1.024 200 N CA 1.706 54.748 53.050 -0.014 0.000 0.853 200 N CB -0.154 38.324 38.487 -0.015 0.000 1.008 200 N HN 0.175 nan 8.380 nan 0.000 0.424 201 V N 0.313 120.216 119.914 -0.017 0.000 2.548 201 V HA -0.113 4.007 4.120 0.000 0.000 0.249 201 V C 2.107 178.199 176.094 -0.003 0.000 1.055 201 V CA 1.110 63.404 62.300 -0.011 0.000 1.065 201 V CB -0.402 31.414 31.823 -0.012 0.000 0.681 201 V HN 0.409 nan 8.190 nan 0.000 0.462 202 M N -0.621 118.977 119.600 -0.003 0.000 2.388 202 M HA 0.287 4.767 4.480 0.000 0.000 0.265 202 M C 1.129 177.429 176.300 -0.001 0.000 1.088 202 M CA 1.206 56.506 55.300 0.001 0.000 1.134 202 M CB -0.751 31.851 32.600 0.003 0.000 1.384 202 M HN 0.496 nan 8.290 nan 0.000 0.447 203 G N 0.517 109.315 108.800 -0.003 0.000 2.650 203 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 203 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 203 G C 0.118 175.017 174.900 -0.002 0.000 1.205 203 G CA -0.438 44.660 45.100 -0.003 0.000 0.781 203 G HN 0.347 nan 8.290 nan 0.000 0.648 204 E N 0.164 120.362 120.200 -0.002 0.000 2.265 204 E HA -0.132 4.218 4.350 0.000 0.000 0.196 204 E C 2.066 178.666 176.600 -0.001 0.000 0.996 204 E CA 0.933 57.331 56.400 -0.002 0.000 0.832 204 E CB -0.007 29.692 29.700 -0.002 0.000 0.756 204 E HN 0.441 nan 8.360 nan 0.000 0.491 205 N N 0.501 119.201 118.700 -0.000 0.000 2.396 205 N HA -0.059 4.681 4.740 0.000 0.000 0.180 205 N C 0.237 175.747 175.510 0.001 0.000 1.028 205 N CA 0.409 53.459 53.050 0.000 0.000 0.893 205 N CB 0.250 38.738 38.487 0.001 0.000 0.967 205 N HN -0.048 nan 8.380 nan 0.000 0.440 206 V N 2.803 122.717 119.914 0.001 0.000 2.455 206 V HA 0.079 4.199 4.120 0.000 0.000 0.273 206 V C 0.408 176.503 176.094 0.001 0.000 1.045 206 V CA -0.377 61.923 62.300 0.001 0.000 0.976 206 V CB 1.261 33.085 31.823 0.001 0.000 0.993 206 V HN 0.074 nan 8.190 nan 0.000 0.475 207 Q N 4.679 124.480 119.800 0.002 0.000 2.294 207 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 207 Q C -0.604 175.397 176.000 0.002 0.000 0.955 207 Q CA -0.102 55.702 55.803 0.002 0.000 0.936 207 Q CB 1.623 30.363 28.738 0.004 0.000 1.188 207 Q HN 0.615 nan 8.270 nan 0.000 0.420 208 L N 3.984 125.208 121.223 0.002 0.000 2.276 208 L HA 0.376 4.716 4.340 0.000 0.000 0.286 208 L C 0.053 176.926 176.870 0.004 0.000 1.061 208 L CA -0.639 54.202 54.840 0.003 0.000 0.807 208 L CB 0.714 42.774 42.059 0.002 0.000 1.177 208 L HN 0.332 nan 8.230 nan 0.000 0.429 209 I N 2.931 123.502 120.570 0.002 0.000 2.312 209 I HA 0.157 4.327 4.170 0.000 0.000 0.290 209 I C -0.003 176.120 176.117 0.010 0.000 1.008 209 I CA -0.236 61.068 61.300 0.007 0.000 1.226 209 I CB 1.282 39.286 38.000 0.006 0.000 1.371 209 I HN 0.526 nan 8.210 nan 0.000 0.468 210 D N 4.601 125.011 120.400 0.017 0.000 2.380 210 D HA 0.160 4.800 4.640 0.000 0.000 0.230 210 D C 0.963 177.286 176.300 0.037 0.000 1.154 210 D CA 0.102 54.114 54.000 0.020 0.000 0.859 210 D CB 1.250 42.057 40.800 0.012 0.000 1.045 210 D HN 0.387 nan 8.370 nan 0.000 0.495 211 S N 2.380 118.109 115.700 0.049 0.000 2.370 211 S HA -0.123 4.347 4.470 0.000 0.000 0.226 211 S C 1.884 176.533 174.600 0.082 0.000 1.033 211 S CA 1.373 59.625 58.200 0.087 0.000 1.011 211 S CB -0.090 63.193 63.200 0.137 0.000 0.852 211 S HN 0.732 nan 8.310 nan 0.000 0.457 212 G N 1.064 109.906 108.800 0.071 0.000 2.404 212 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 212 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 212 G C 1.578 176.526 174.900 0.081 0.000 1.174 212 G CA 0.884 46.035 45.100 0.084 0.000 0.780 212 G HN 0.578 nan 8.290 nan 0.000 0.537 213 A N 0.716 123.570 122.820 0.056 0.000 1.940 213 A HA -0.041 4.279 4.320 0.000 0.000 0.219 213 A C 2.243 179.861 177.584 0.057 0.000 1.176 213 A CA 1.976 54.044 52.037 0.050 0.000 0.631 213 A CB -0.273 18.746 19.000 0.031 0.000 0.814 213 A HN 0.299 nan 8.150 nan 0.000 0.446 214 E N -0.518 119.716 120.200 0.056 0.000 2.107 214 E HA -0.095 4.255 4.350 0.000 0.000 0.191 214 E C 2.083 178.719 176.600 0.060 0.000 0.982 214 E CA 1.513 57.945 56.400 0.054 0.000 0.809 214 E CB -0.843 28.890 29.700 0.055 0.000 0.756 214 E HN 0.570 nan 8.360 nan 0.000 0.459 215 T N 1.208 115.806 114.554 0.072 0.000 2.788 215 T HA -0.081 4.269 4.350 0.000 0.000 0.268 215 T C 2.072 176.823 174.700 0.085 0.000 1.044 215 T CA 0.968 63.112 62.100 0.073 0.000 1.139 215 T CB -0.111 68.809 68.868 0.086 0.000 0.867 215 T HN -0.029 nan 8.240 nan 0.000 0.454 216 V N 1.286 121.264 119.914 0.107 0.000 2.626 216 V HA -0.065 4.055 4.120 0.000 0.000 0.252 216 V C 2.749 178.896 176.094 0.088 0.000 1.067 216 V CA 1.735 64.108 62.300 0.122 0.000 1.081 216 V CB -1.162 30.740 31.823 0.132 0.000 0.686 216 V HN 0.583 nan 8.190 nan 0.000 0.468 217 G N -0.507 108.335 108.800 0.068 0.000 2.402 217 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 217 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 217 G C 1.513 176.444 174.900 0.052 0.000 1.162 217 G CA 0.900 46.033 45.100 0.055 0.000 0.777 217 G HN 0.577 nan 8.290 nan 0.000 0.539 218 E N -0.014 120.215 120.200 0.049 0.000 2.106 218 E HA -0.088 4.262 4.350 0.000 0.000 0.192 218 E C 2.588 179.221 176.600 0.055 0.000 0.984 218 E CA 0.886 57.311 56.400 0.042 0.000 0.806 218 E CB -0.088 29.630 29.700 0.031 0.000 0.750 218 E HN 0.215 nan 8.360 nan 0.000 0.458 219 V N 0.726 120.676 119.914 0.060 0.000 2.332 219 V HA -0.289 3.831 4.120 0.000 0.000 0.248 219 V C 2.494 178.637 176.094 0.081 0.000 1.055 219 V CA 1.951 64.290 62.300 0.065 0.000 1.038 219 V CB -0.688 31.174 31.823 0.065 0.000 0.651 219 V HN 0.355 nan 8.190 nan 0.000 0.450 220 S N -0.831 114.915 115.700 0.077 0.000 2.370 220 S HA -0.271 4.199 4.470 0.000 0.000 0.226 220 S C 1.988 176.634 174.600 0.076 0.000 1.033 220 S CA 2.304 60.548 58.200 0.073 0.000 1.011 220 S CB -0.281 62.957 63.200 0.062 0.000 0.852 220 S HN 0.529 nan 8.310 nan 0.000 0.457 221 M N 0.461 120.104 119.600 0.072 0.000 2.132 221 M HA 0.028 4.508 4.480 0.000 0.000 0.263 221 M C 2.061 178.432 176.300 0.118 0.000 1.065 221 M CA 1.232 56.577 55.300 0.075 0.000 1.122 221 M CB -0.398 32.230 32.600 0.048 0.000 1.365 221 M HN 0.303 nan 8.290 nan 0.000 0.411 222 L N -0.174 121.134 121.223 0.142 0.000 2.131 222 L HA -0.198 4.142 4.340 0.000 0.000 0.210 222 L C 2.263 179.324 176.870 0.317 0.000 1.092 222 L CA 0.901 55.900 54.840 0.265 0.000 0.759 222 L CB -0.659 41.571 42.059 0.284 0.000 0.903 222 L HN 0.342 nan 8.230 nan 0.000 0.435 223 L N -0.525 120.814 121.223 0.194 0.000 2.083 223 L HA -0.219 4.121 4.340 0.000 0.000 0.209 223 L C 2.145 179.096 176.870 0.136 0.000 1.083 223 L CA 1.067 56.002 54.840 0.159 0.000 0.752 223 L CB -0.478 41.642 42.059 0.102 0.000 0.899 223 L HN 0.292 nan 8.230 nan 0.000 0.433 224 D N -1.217 119.249 120.400 0.110 0.000 2.137 224 D HA -0.187 4.453 4.640 0.000 0.000 0.202 224 D C 1.894 178.206 176.300 0.021 0.000 0.970 224 D CA 0.962 54.997 54.000 0.060 0.000 0.837 224 D CB -0.123 40.707 40.800 0.049 0.000 0.981 224 D HN 0.237 nan 8.370 nan 0.000 0.475 225 Y N 0.359 120.617 120.300 -0.070 0.000 2.128 225 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 225 Y C 1.673 177.383 175.900 -0.317 0.000 1.154 225 Y CA 1.603 59.560 58.100 -0.238 0.000 1.149 225 Y CB -0.391 37.836 38.460 -0.387 0.000 0.976 225 Y HN -0.122 nan 8.280 nan 0.000 0.505 226 F N 0.175 120.165 119.950 0.067 0.000 2.765 226 F HA 0.119 4.646 4.527 0.000 0.000 0.302 226 F C 0.900 176.678 175.800 -0.036 0.000 1.111 226 F CA 0.458 58.460 58.000 0.004 0.000 1.359 226 F CB -0.309 38.746 39.000 0.093 0.000 1.097 226 F HN 0.017 nan 8.300 nan 0.000 0.577 227 N N 1.167 119.912 118.700 0.076 0.000 2.727 227 N HA -0.210 4.530 4.740 0.000 0.000 0.251 227 N C -0.107 175.448 175.510 0.074 0.000 1.040 227 N CA 0.406 53.481 53.050 0.043 0.000 0.712 227 N CB -1.327 37.162 38.487 0.002 0.000 0.912 227 N HN 0.418 nan 8.380 nan 0.000 0.545 228 L N -0.908 120.375 121.223 0.099 0.000 2.906 228 L HA 0.234 4.575 4.340 0.000 0.000 0.255 228 L C 0.515 177.420 176.870 0.058 0.000 1.166 228 L CA -0.217 54.669 54.840 0.077 0.000 0.977 228 L CB 0.311 42.422 42.059 0.088 0.000 1.313 228 L HN 0.064 nan 8.230 nan 0.000 0.549 229 S N 0.742 116.475 115.700 0.056 0.000 2.573 229 S HA 0.022 4.492 4.470 0.000 0.000 0.277 229 S C 0.106 174.728 174.600 0.036 0.000 1.346 229 S CA -0.058 58.170 58.200 0.047 0.000 1.034 229 S CB 0.720 63.946 63.200 0.043 0.000 0.879 229 S HN 0.346 nan 8.310 nan 0.000 0.528 230 N N 0.137 118.859 118.700 0.036 0.000 2.476 230 N HA 0.315 5.055 4.740 0.000 0.000 0.275 230 N C -0.231 175.295 175.510 0.027 0.000 1.190 230 N CA -0.602 52.466 53.050 0.030 0.000 0.977 230 N CB 0.681 39.187 38.487 0.031 0.000 1.200 230 N HN 0.656 nan 8.380 nan 0.000 0.515 231 S N 0.920 116.633 115.700 0.022 0.000 2.646 231 S HA 0.357 4.827 4.470 0.000 0.000 0.276 231 S C -1.834 172.778 174.600 0.020 0.000 1.222 231 S CA -1.127 57.085 58.200 0.020 0.000 1.014 231 S CB 1.870 65.080 63.200 0.016 0.000 0.991 231 S HN 0.511 nan 8.310 nan 0.000 0.533 232 P HA -0.014 nan 4.420 nan 0.000 0.229 232 P C 0.797 178.106 177.300 0.016 0.000 1.160 232 P CA 0.782 63.893 63.100 0.018 0.000 0.777 232 P CB 0.126 31.836 31.700 0.017 0.000 0.814 233 Q N 0.118 119.927 119.800 0.015 0.000 2.079 233 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 233 Q C 2.167 178.176 176.000 0.014 0.000 0.974 233 Q CA 1.492 57.303 55.803 0.013 0.000 0.840 233 Q CB -0.803 27.942 28.738 0.012 0.000 0.898 233 Q HN 0.241 nan 8.270 nan 0.000 0.430 234 N N -0.403 118.306 118.700 0.015 0.000 2.080 234 N HA 0.006 4.746 4.740 0.000 0.000 0.189 234 N C 0.789 176.309 175.510 0.017 0.000 1.036 234 N CA 1.320 54.380 53.050 0.016 0.000 0.846 234 N CB -0.505 37.992 38.487 0.016 0.000 1.015 234 N HN 0.313 nan 8.380 nan 0.000 0.423 235 G N 0.636 109.447 108.800 0.019 0.000 2.796 235 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 235 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 235 G C -0.351 174.562 174.900 0.021 0.000 1.381 235 G CA -0.037 45.075 45.100 0.020 0.000 0.867 235 G HN 0.576 nan 8.290 nan 0.000 0.552 236 R N -0.170 120.343 120.500 0.021 0.000 2.267 236 R HA 0.528 4.868 4.340 0.000 0.000 0.319 236 R C 1.605 177.915 176.300 0.017 0.000 1.067 236 R CA 0.628 56.740 56.100 0.020 0.000 0.936 236 R CB 0.303 30.615 30.300 0.019 0.000 1.006 236 R HN 0.945 nan 8.270 nan 0.000 0.452 237 T N 1.490 116.053 114.554 0.015 0.000 2.975 237 T HA 0.153 4.503 4.350 0.000 0.000 0.257 237 T C 0.048 174.753 174.700 0.009 0.000 1.003 237 T CA -0.328 61.781 62.100 0.014 0.000 0.932 237 T CB 0.342 69.219 68.868 0.015 0.000 1.087 237 T HN 0.351 nan 8.240 nan 0.000 0.512 238 L N 1.014 122.239 121.223 0.003 0.000 2.410 238 L HA 0.793 5.133 4.340 0.000 0.000 0.270 238 L C -1.713 175.133 176.870 -0.041 0.000 0.983 238 L CA -0.926 53.907 54.840 -0.012 0.000 0.822 238 L CB 2.159 44.215 42.059 -0.004 0.000 1.285 238 L HN 0.264 nan 8.230 nan 0.000 0.409 239 C N 4.702 123.957 119.300 -0.075 0.000 2.919 239 C HA 0.698 5.158 4.460 0.000 0.000 0.337 239 C C -0.977 173.865 174.990 -0.246 0.000 1.039 239 C CA -0.276 58.641 59.018 -0.169 0.000 1.373 239 C CB 0.512 28.197 27.740 -0.093 0.000 1.843 239 C HN 0.920 nan 8.230 nan 0.000 0.493 240 Q N 3.582 123.154 119.800 -0.382 0.000 2.333 240 Q HA 0.770 5.110 4.340 0.000 0.000 0.267 240 Q C -1.557 174.007 176.000 -0.726 0.000 1.012 240 Q CA -0.140 55.400 55.803 -0.438 0.000 0.824 240 Q CB 1.048 29.555 28.738 -0.385 0.000 1.290 240 Q HN 0.625 nan 8.270 nan 0.000 0.449 241 F N 3.031 122.743 119.950 -0.396 0.000 2.480 241 F HA 0.557 5.083 4.527 -0.000 0.000 0.329 241 F C -0.755 174.729 175.800 -0.527 0.000 1.091 241 F CA -0.531 57.291 58.000 -0.297 0.000 0.972 241 F CB 1.286 40.225 39.000 -0.103 0.000 1.150 241 F HN 0.451 nan 8.300 nan 0.000 0.467 242 Y N 0.076 120.404 120.300 0.046 0.000 2.462 242 Y HA 0.601 5.151 4.550 0.000 0.000 0.346 242 Y C 0.064 175.777 175.900 -0.311 0.000 0.976 242 Y CA -1.021 56.999 58.100 -0.133 0.000 1.044 242 Y CB 2.493 40.888 38.460 -0.109 0.000 1.230 242 Y HN 0.530 nan 8.280 nan 0.000 0.455 243 T N -0.188 114.245 114.554 -0.202 0.000 2.912 243 T HA 0.260 4.610 4.350 0.000 0.000 0.299 243 T C 0.534 175.132 174.700 -0.170 0.000 1.052 243 T CA -0.316 61.643 62.100 -0.235 0.000 0.996 243 T CB 1.093 69.756 68.868 -0.341 0.000 1.070 243 T HN 0.791 nan 8.240 nan 0.000 0.465 244 T N 1.022 115.496 114.554 -0.133 0.000 3.100 244 T HA 0.355 4.705 4.350 0.000 0.000 0.253 244 T C 1.098 175.843 174.700 0.076 0.000 1.118 244 T CA 0.341 62.341 62.100 -0.167 0.000 1.058 244 T CB 0.020 68.806 68.868 -0.137 0.000 0.953 244 T HN 0.671 nan 8.240 nan 0.000 0.515 245 G N 1.542 110.431 108.800 0.149 0.000 3.008 245 G HA2 0.485 4.445 3.960 0.000 0.000 0.181 245 G HA3 0.485 4.445 3.960 0.000 0.000 0.181 245 G C -0.393 174.640 174.900 0.220 0.000 1.309 245 G CA -0.498 44.718 45.100 0.193 0.000 1.009 245 G HN 0.430 nan 8.290 nan 0.000 0.584 246 S N -0.085 115.687 115.700 0.121 0.000 2.571 246 S HA 0.328 4.798 4.470 0.000 0.000 0.297 246 S C 1.271 175.948 174.600 0.128 0.000 1.234 246 S CA 0.212 58.457 58.200 0.075 0.000 1.120 246 S CB 1.163 64.395 63.200 0.053 0.000 0.923 246 S HN 1.132 nan 8.310 nan 0.000 0.504 247 A N 3.194 126.079 122.820 0.109 0.000 2.015 247 A HA -0.040 4.281 4.320 0.000 0.000 0.219 247 A C 2.122 179.779 177.584 0.122 0.000 1.163 247 A CA 1.407 53.519 52.037 0.124 0.000 0.646 247 A CB -0.503 18.563 19.000 0.109 0.000 0.806 247 A HN 0.742 nan 8.150 nan 0.000 0.448 248 K N -0.020 120.424 120.400 0.074 0.000 2.001 248 K HA -0.059 4.261 4.320 0.000 0.000 0.208 248 K C 1.724 178.345 176.600 0.036 0.000 1.048 248 K CA 1.500 57.816 56.287 0.048 0.000 0.932 248 K CB -0.686 31.828 32.500 0.023 0.000 0.715 248 K HN 0.293 nan 8.250 nan 0.000 0.437 249 L N 0.278 121.525 121.223 0.039 0.000 2.083 249 L HA -0.015 4.325 4.340 0.000 0.000 0.209 249 L C 2.042 178.884 176.870 -0.047 0.000 1.083 249 L CA 1.624 56.463 54.840 -0.001 0.000 0.752 249 L CB -0.721 41.349 42.059 0.018 0.000 0.899 249 L HN 0.296 nan 8.230 nan 0.000 0.433 250 F N 0.693 120.580 119.950 -0.105 0.000 2.051 250 F HA -0.233 4.295 4.527 0.001 0.000 0.296 250 F C 2.635 178.284 175.800 -0.251 0.000 1.122 250 F CA 2.111 60.009 58.000 -0.171 0.000 1.201 250 F CB -0.321 38.623 39.000 -0.093 0.000 0.978 250 F HN 0.306 nan 8.300 nan 0.000 0.472 251 E N 0.122 120.382 120.200 0.099 0.000 2.160 251 E HA -0.313 4.037 4.350 0.000 0.000 0.195 251 E C 2.151 178.650 176.600 -0.169 0.000 0.991 251 E CA 1.509 57.883 56.400 -0.045 0.000 0.810 251 E CB -0.371 29.342 29.700 0.023 0.000 0.742 251 E HN 0.687 nan 8.360 nan 0.000 0.466 252 E N 0.475 120.587 120.200 -0.147 0.000 2.031 252 E HA -0.205 4.145 4.350 0.000 0.000 0.193 252 E C 2.177 178.619 176.600 -0.264 0.000 0.994 252 E CA 1.538 57.849 56.400 -0.149 0.000 0.800 252 E CB -0.163 29.477 29.700 -0.099 0.000 0.752 252 E HN 0.393 nan 8.360 nan 0.000 0.447 253 I N 1.198 121.507 120.570 -0.435 0.000 2.142 253 I HA -0.265 3.905 4.170 0.000 0.000 0.240 253 I C 2.742 178.301 176.117 -0.930 0.000 1.078 253 I CA 1.067 61.923 61.300 -0.739 0.000 1.343 253 I CB -0.515 36.885 38.000 -1.001 0.000 1.046 253 I HN 0.217 nan 8.210 nan 0.000 0.405 254 A N 0.556 122.814 122.820 -0.937 0.000 1.892 254 A HA -0.272 4.049 4.320 0.000 0.000 0.218 254 A C 2.219 179.522 177.584 -0.468 0.000 1.188 254 A CA 2.042 53.579 52.037 -0.834 0.000 0.631 254 A CB -0.726 17.706 19.000 -0.947 0.000 0.822 254 A HN 0.476 nan 8.150 nan 0.000 0.447 255 E N -0.922 119.077 120.200 -0.336 0.000 2.150 255 E HA -0.196 4.155 4.350 0.000 0.000 0.193 255 E C 1.720 178.276 176.600 -0.073 0.000 0.985 255 E CA 0.962 57.259 56.400 -0.171 0.000 0.814 255 E CB -0.118 29.518 29.700 -0.108 0.000 0.752 255 E HN 0.673 nan 8.360 nan 0.000 0.466 256 D N -0.047 120.318 120.400 -0.059 0.000 2.084 256 D HA -0.163 4.478 4.640 0.000 0.000 0.196 256 D C 1.541 177.990 176.300 0.248 0.000 0.985 256 D CA 1.076 55.144 54.000 0.114 0.000 0.826 256 D CB -0.095 40.815 40.800 0.184 0.000 0.978 256 D HN 0.126 nan 8.370 nan 0.000 0.456 257 W N 0.266 121.496 121.300 -0.117 0.000 2.354 257 W HA -0.040 4.621 4.660 0.002 0.000 0.315 257 W C 2.246 178.670 176.519 -0.159 0.000 1.206 257 W CA 0.179 57.415 57.345 -0.181 0.000 1.290 257 W CB -1.272 28.024 29.460 -0.274 0.000 1.152 257 W HN 0.082 nan 8.180 nan 0.000 0.489 258 L N 0.314 121.576 121.223 0.065 0.000 2.376 258 L HA 0.138 4.478 4.340 0.000 0.000 0.219 258 L C 1.954 178.830 176.870 0.009 0.000 1.133 258 L CA 1.400 56.239 54.840 -0.002 0.000 0.816 258 L CB -1.521 40.498 42.059 -0.067 0.000 0.933 258 L HN 0.234 nan 8.230 nan 0.000 0.449 259 G N 0.589 109.407 108.800 0.029 0.000 2.416 259 G HA2 -0.300 3.660 3.960 0.000 0.000 0.301 259 G HA3 -0.300 3.660 3.960 0.000 0.000 0.301 259 G C 0.505 175.416 174.900 0.019 0.000 0.985 259 G CA 1.138 46.259 45.100 0.035 0.000 0.934 259 G HN 0.544 nan 8.290 nan 0.000 0.513 260 I N -4.051 116.522 120.570 0.006 0.000 3.814 260 I HA 0.952 5.123 4.170 0.000 0.000 0.268 260 I C 1.286 177.412 176.117 0.015 0.000 1.133 260 I CA -1.013 60.293 61.300 0.011 0.000 1.236 260 I CB 0.378 38.384 38.000 0.010 0.000 1.379 260 I HN 0.131 nan 8.210 nan 0.000 0.463 261 G N -0.460 108.356 108.800 0.026 0.000 2.447 261 G HA2 0.083 4.043 3.960 0.000 0.000 0.269 261 G HA3 0.083 4.043 3.960 0.000 0.000 0.269 261 G C -0.675 174.263 174.900 0.064 0.000 1.455 261 G CA 0.040 45.171 45.100 0.051 0.000 1.061 261 G HN 0.886 nan 8.290 nan 0.000 0.545 262 H N -0.829 118.243 119.070 0.004 0.000 2.886 262 H HA 0.368 4.924 4.556 0.000 0.000 0.329 262 H C 0.096 175.433 175.328 0.016 0.000 1.044 262 H CA -0.136 55.913 56.048 0.002 0.000 1.456 262 H CB 0.145 29.912 29.762 0.009 0.000 1.464 262 H HN 0.175 nan 8.280 nan 0.000 0.573 263 L N 4.507 125.392 121.223 -0.564 0.000 2.331 263 L HA 0.317 4.658 4.340 0.000 0.000 0.275 263 L C 0.054 176.622 176.870 -0.504 0.000 1.022 263 L CA -1.091 53.511 54.840 -0.395 0.000 0.812 263 L CB 1.282 43.166 42.059 -0.293 0.000 1.257 263 L HN 0.700 nan 8.230 nan 0.000 0.435 264 N N 2.406 121.020 118.700 -0.144 0.000 2.415 264 N HA 0.275 5.015 4.740 0.000 0.000 0.246 264 N C -0.898 174.647 175.510 0.059 0.000 1.078 264 N CA -0.071 52.944 53.050 -0.059 0.000 0.942 264 N CB 1.706 40.184 38.487 -0.015 0.000 1.140 264 N HN 0.177 nan 8.380 nan 0.000 0.501 265 V N 1.604 121.528 119.914 0.017 0.000 2.540 265 V HA 0.393 4.513 4.120 0.000 0.000 0.302 265 V C 0.074 176.184 176.094 0.026 0.000 1.035 265 V CA -0.758 61.558 62.300 0.027 0.000 0.873 265 V CB 2.265 34.116 31.823 0.047 0.000 0.992 265 V HN 0.558 nan 8.190 nan 0.000 0.428 266 E N 2.213 122.420 120.200 0.011 0.000 2.272 266 E HA 0.419 4.769 4.350 0.000 0.000 0.269 266 E C -1.343 175.323 176.600 0.110 0.000 0.877 266 E CA -0.837 55.623 56.400 0.100 0.000 0.755 266 E CB 1.797 31.600 29.700 0.171 0.000 1.192 266 E HN 0.877 nan 8.360 nan 0.000 0.422 267 H N 4.616 123.707 119.070 0.034 0.000 2.683 267 H HA 0.420 4.976 4.556 0.000 0.000 0.339 267 H C -0.209 175.121 175.328 0.004 0.000 1.081 267 H CA 0.126 56.175 56.048 0.002 0.000 1.432 267 H CB 0.436 30.199 29.762 0.002 0.000 1.462 267 H HN 0.484 nan 8.280 nan 0.000 0.557 268 I N 0.474 120.621 120.570 -0.705 0.000 3.264 268 I HA 0.598 4.768 4.170 0.000 0.000 0.315 268 I C -1.216 174.512 176.117 -0.650 0.000 1.154 268 I CA -1.178 59.794 61.300 -0.546 0.000 0.962 268 I CB 2.725 40.413 38.000 -0.519 0.000 1.265 268 I HN 0.529 nan 8.210 nan 0.000 0.463 269 E N 2.244 122.207 120.200 -0.395 0.000 2.248 269 E HA 0.680 5.031 4.350 0.000 0.000 0.267 269 E C -1.554 174.904 176.600 -0.236 0.000 0.877 269 E CA -0.712 55.529 56.400 -0.265 0.000 0.759 269 E CB 3.016 32.641 29.700 -0.127 0.000 1.182 269 E HN 0.431 nan 8.360 nan 0.000 0.418 270 L N 1.469 122.571 121.223 -0.201 0.000 2.354 270 L HA 0.895 5.235 4.340 0.000 0.000 0.269 270 L C 0.302 177.117 176.870 -0.092 0.000 1.005 270 L CA -0.677 54.073 54.840 -0.149 0.000 0.819 270 L CB 2.091 44.051 42.059 -0.166 0.000 1.311 270 L HN 0.739 nan 8.230 nan 0.000 0.423 271 G N 0.000 108.773 108.800 -0.046 0.000 5.446 271 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 271 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 271 G CA 0.000 nan 45.100 nan 0.000 0.502 271 G HN 0.000 nan 8.290 nan 0.000 0.925