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 3lxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLKLYGFSVS NYYNXVKLAL LEKGLTFEEV TFYGGQAPQA LEVSPRGKVP DATA SEQUENCE VLETEHGFLS ETSVILDYIE QTQGGKALLP ADPFGQAKVR ELLKEIELYI DATA SEQUENCE ELPARTCYAE SFFGXSVEPL IKEKARADLL AGFATLKRNG RFAPYVAGEQ DATA SEQUENCE LTLADLXFCF SVDLANAVGK KVLNIDFLAD FPQAKALLQL XGENPHXPRI DATA SEQUENCE LADKEASXPA FXEXIRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N 2.803 124.079 121.223 0.087 0.000 2.453 2 L HA 0.414 4.755 4.340 0.001 0.000 0.272 2 L C 0.074 177.044 176.870 0.165 0.000 1.182 2 L CA 0.307 55.219 54.840 0.120 0.000 0.858 2 L CB 0.357 42.495 42.059 0.132 0.000 1.120 2 L HN 0.206 nan 8.230 nan 0.000 0.474 3 K N 3.664 124.173 120.400 0.182 0.000 2.324 3 K HA 0.544 4.864 4.320 0.001 0.000 0.253 3 K C -1.280 175.504 176.600 0.307 0.000 0.932 3 K CA -0.939 55.490 56.287 0.238 0.000 0.799 3 K CB 2.532 35.188 32.500 0.259 0.000 1.154 3 K HN 0.219 nan 8.250 nan 0.000 0.425 4 L N 3.699 125.104 121.223 0.303 0.000 2.298 4 L HA 0.347 4.688 4.340 0.001 0.000 0.284 4 L C -1.507 175.603 176.870 0.401 0.000 1.013 4 L CA -0.446 54.579 54.840 0.308 0.000 0.824 4 L CB 0.329 42.471 42.059 0.137 0.000 1.221 4 L HN 0.422 nan 8.230 nan 0.000 0.418 5 Y N 4.631 125.052 120.300 0.201 0.000 2.365 5 Y HA 0.704 5.254 4.550 0.001 0.000 0.340 5 Y C 0.980 177.070 175.900 0.316 0.000 1.016 5 Y CA 0.404 58.602 58.100 0.163 0.000 1.196 5 Y CB 1.214 39.560 38.460 -0.191 0.000 1.167 5 Y HN 0.763 nan 8.280 nan 0.000 0.509 6 G N 2.215 111.184 108.800 0.283 0.000 2.399 6 G HA2 0.412 4.373 3.960 0.001 0.000 0.256 6 G HA3 0.412 4.373 3.960 0.001 0.000 0.256 6 G C -1.908 172.658 174.900 -0.557 0.000 1.236 6 G CA -0.724 44.347 45.100 -0.049 0.000 0.914 6 G HN 0.517 nan 8.290 nan 0.000 0.482 7 F N -1.664 117.606 119.950 -1.134 0.000 2.619 7 F HA 0.806 5.333 4.527 0.001 0.000 0.308 7 F C 0.650 175.976 175.800 -0.790 0.000 1.097 7 F CA -0.580 56.894 58.000 -0.877 0.000 0.953 7 F CB 1.544 40.206 39.000 -0.564 0.000 1.287 7 F HN 0.284 nan 8.300 nan 0.000 0.446 8 S N 0.867 116.365 115.700 -0.337 0.000 2.555 8 S HA -0.009 4.461 4.470 0.001 0.000 0.230 8 S C 1.454 175.949 174.600 -0.174 0.000 0.978 8 S CA 0.752 58.876 58.200 -0.128 0.000 0.934 8 S CB -0.187 63.037 63.200 0.040 0.000 0.766 8 S HN 0.556 nan 8.310 nan 0.000 0.533 9 V N 0.866 120.638 119.914 -0.236 0.000 3.235 9 V HA 0.099 4.220 4.120 0.001 0.000 0.259 9 V C 1.132 176.922 176.094 -0.506 0.000 1.133 9 V CA 0.356 62.483 62.300 -0.289 0.000 1.128 9 V CB -0.206 31.456 31.823 -0.268 0.000 0.757 9 V HN 0.425 nan 8.190 nan 0.000 0.469 10 S N 2.312 117.456 115.700 -0.927 0.000 2.505 10 S HA 0.055 4.526 4.470 0.001 0.000 0.276 10 S C 1.523 175.897 174.600 -0.377 0.000 1.274 10 S CA -0.258 57.478 58.200 -0.774 0.000 1.053 10 S CB 0.443 62.945 63.200 -1.163 0.000 0.919 10 S HN 0.621 nan 8.310 nan 0.000 0.490 11 N N 5.398 123.950 118.700 -0.247 0.000 2.188 11 N HA -0.171 4.570 4.740 0.001 0.000 0.184 11 N C 1.194 176.532 175.510 -0.287 0.000 1.018 11 N CA 1.651 54.536 53.050 -0.274 0.000 0.858 11 N CB -0.869 37.520 38.487 -0.164 0.000 0.989 11 N HN 0.756 nan 8.380 nan 0.000 0.426 12 Y N 0.042 120.277 120.300 -0.107 0.000 2.224 12 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 12 Y C 2.450 178.288 175.900 -0.104 0.000 1.146 12 Y CA 1.381 59.440 58.100 -0.068 0.000 1.182 12 Y CB -0.742 37.711 38.460 -0.011 0.000 0.983 12 Y HN 0.061 nan 8.280 nan 0.000 0.524 13 Y N 1.160 121.379 120.300 -0.135 0.000 2.128 13 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 13 Y C 1.236 176.968 175.900 -0.281 0.000 1.154 13 Y CA 1.047 59.027 58.100 -0.199 0.000 1.149 13 Y CB -0.495 37.786 38.460 -0.297 0.000 0.976 13 Y HN 0.005 nan 8.280 nan 0.000 0.505 17 K N 0.627 120.707 120.400 -0.534 0.000 2.044 17 K HA -0.222 4.099 4.320 0.001 0.000 0.210 17 K C 2.077 178.491 176.600 -0.310 0.000 1.049 17 K CA 2.383 58.350 56.287 -0.533 0.000 0.927 17 K CB -0.129 32.077 32.500 -0.491 0.000 0.713 17 K HN 0.323 nan 8.250 nan 0.000 0.443 18 L N 0.669 121.790 121.223 -0.170 0.000 2.083 18 L HA -0.065 4.275 4.340 0.001 0.000 0.209 18 L C 2.127 178.944 176.870 -0.089 0.000 1.083 18 L CA 1.981 56.804 54.840 -0.029 0.000 0.752 18 L CB -0.699 41.485 42.059 0.207 0.000 0.899 18 L HN 0.260 nan 8.230 nan 0.000 0.433 19 A N -0.502 122.246 122.820 -0.119 0.000 1.877 19 A HA -0.173 4.148 4.320 0.001 0.000 0.216 19 A C 2.240 179.719 177.584 -0.175 0.000 1.186 19 A CA 1.994 53.960 52.037 -0.119 0.000 0.620 19 A CB -0.897 18.037 19.000 -0.110 0.000 0.822 19 A HN 0.473 nan 8.150 nan 0.000 0.443 20 L N -0.630 120.415 121.223 -0.297 0.000 2.046 20 L HA -0.190 4.150 4.340 0.001 0.000 0.208 20 L C 2.575 179.342 176.870 -0.173 0.000 1.077 20 L CA 1.105 55.748 54.840 -0.329 0.000 0.747 20 L CB -0.564 40.990 42.059 -0.841 0.000 0.896 20 L HN 0.364 nan 8.230 nan 0.000 0.432 21 L N -0.521 120.580 121.223 -0.202 0.000 2.046 21 L HA -0.208 4.133 4.340 0.001 0.000 0.208 21 L C 2.619 179.216 176.870 -0.454 0.000 1.077 21 L CA 1.118 55.760 54.840 -0.331 0.000 0.747 21 L CB -0.384 41.348 42.059 -0.544 0.000 0.896 21 L HN 0.249 nan 8.230 nan 0.000 0.432 22 E N 0.743 120.775 120.200 -0.280 0.000 2.152 22 E HA -0.179 4.172 4.350 0.001 0.000 0.192 22 E C 1.826 178.411 176.600 -0.025 0.000 0.983 22 E CA 1.255 57.613 56.400 -0.070 0.000 0.818 22 E CB 0.103 29.803 29.700 0.000 0.000 0.758 22 E HN 0.271 nan 8.360 nan 0.000 0.467 23 K N -1.007 119.359 120.400 -0.056 0.000 2.444 23 K HA 0.174 4.494 4.320 0.001 0.000 0.193 23 K C 0.745 177.339 176.600 -0.009 0.000 1.024 23 K CA 0.470 56.739 56.287 -0.031 0.000 1.077 23 K CB 0.373 32.845 32.500 -0.047 0.000 0.833 23 K HN 0.250 nan 8.250 nan 0.000 0.517 24 G N 1.849 110.646 108.800 -0.005 0.000 2.176 24 G HA2 -0.263 3.698 3.960 0.001 0.000 0.252 24 G HA3 -0.263 3.698 3.960 0.001 0.000 0.252 24 G C -0.145 174.781 174.900 0.043 0.000 1.024 24 G CA -0.145 44.972 45.100 0.028 0.000 0.755 24 G HN 0.156 nan 8.290 nan 0.000 0.507 25 L N 0.643 121.900 121.223 0.057 0.000 2.334 25 L HA 0.485 4.825 4.340 0.001 0.000 0.277 25 L C 0.943 177.931 176.870 0.198 0.000 1.075 25 L CA -0.678 54.215 54.840 0.089 0.000 0.804 25 L CB 1.357 43.443 42.059 0.045 0.000 1.174 25 L HN 0.112 nan 8.230 nan 0.000 0.438 26 T N 3.492 118.134 114.554 0.147 0.000 2.851 26 T HA 0.473 4.824 4.350 0.001 0.000 0.298 26 T C -0.549 174.298 174.700 0.245 0.000 0.977 26 T CA 0.035 62.212 62.100 0.128 0.000 1.126 26 T CB 0.033 68.930 68.868 0.049 0.000 0.916 26 T HN 0.380 nan 8.240 nan 0.000 0.529 27 F N 0.004 119.944 119.950 -0.016 0.000 2.654 27 F HA 0.664 5.191 4.527 0.001 0.000 0.308 27 F C -0.876 174.920 175.800 -0.007 0.000 1.108 27 F CA -1.419 56.575 58.000 -0.010 0.000 0.957 27 F CB 1.442 40.431 39.000 -0.019 0.000 1.309 27 F HN 0.427 nan 8.300 nan 0.000 0.446 28 E N 1.612 121.846 120.200 0.056 0.000 2.191 28 E HA 0.303 4.653 4.350 0.001 0.000 0.278 28 E C -1.160 175.494 176.600 0.089 0.000 0.972 28 E CA -0.582 55.798 56.400 -0.033 0.000 0.804 28 E CB 1.273 30.969 29.700 -0.007 0.000 1.110 28 E HN 0.778 nan 8.360 nan 0.000 0.394 29 E N 2.148 122.366 120.200 0.029 0.000 2.249 29 E HA 0.307 4.657 4.350 0.001 0.000 0.280 29 E C -1.035 175.568 176.600 0.004 0.000 1.016 29 E CA -0.650 55.836 56.400 0.144 0.000 0.830 29 E CB 1.951 31.768 29.700 0.196 0.000 1.081 29 E HN 0.176 nan 8.360 nan 0.000 0.395 30 V N 2.898 122.771 119.914 -0.068 0.000 2.487 30 V HA 0.164 4.285 4.120 0.001 0.000 0.298 30 V C -0.041 175.946 176.094 -0.177 0.000 1.028 30 V CA -0.887 61.254 62.300 -0.266 0.000 0.860 30 V CB 1.929 33.266 31.823 -0.811 0.000 0.991 30 V HN 0.705 nan 8.190 nan 0.000 0.427 31 T N 6.101 120.572 114.554 -0.138 0.000 2.799 31 T HA 0.445 4.795 4.350 0.001 0.000 0.296 31 T C -0.701 173.935 174.700 -0.106 0.000 0.947 31 T CA 0.551 62.543 62.100 -0.180 0.000 1.141 31 T CB -0.253 68.512 68.868 -0.170 0.000 0.891 31 T HN 0.532 nan 8.240 nan 0.000 0.533 32 F N 3.404 123.125 119.950 -0.382 0.000 2.639 32 F HA 0.349 4.877 4.527 0.001 0.000 0.326 32 F C -1.291 174.388 175.800 -0.202 0.000 1.150 32 F CA -1.137 56.751 58.000 -0.186 0.000 1.057 32 F CB 0.953 40.007 39.000 0.089 0.000 1.300 32 F HN 0.499 nan 8.300 nan 0.000 0.486 33 Y N 4.635 124.593 120.300 -0.570 0.000 2.467 33 Y HA 0.442 4.993 4.550 0.001 0.000 0.250 33 Y C 1.519 177.085 175.900 -0.556 0.000 1.155 33 Y CA 0.147 57.960 58.100 -0.479 0.000 1.249 33 Y CB 0.258 38.438 38.460 -0.466 0.000 1.146 33 Y HN 0.958 nan 8.280 nan 0.000 0.524 34 G N 0.732 108.812 108.800 -1.201 0.000 2.574 34 G HA2 0.024 3.985 3.960 0.001 0.000 0.286 34 G HA3 0.024 3.985 3.960 0.001 0.000 0.286 34 G C 0.615 175.342 174.900 -0.289 0.000 1.212 34 G CA 0.202 44.874 45.100 -0.713 0.000 0.979 34 G HN 1.291 nan 8.290 nan 0.000 0.557 35 G N -3.079 105.662 108.800 -0.099 0.000 2.698 35 G HA2 0.221 4.182 3.960 0.001 0.000 0.225 35 G HA3 0.221 4.182 3.960 0.001 0.000 0.225 35 G C 0.288 175.168 174.900 -0.034 0.000 1.345 35 G CA 0.883 45.948 45.100 -0.058 0.000 0.871 35 G HN 1.441 nan 8.290 nan 0.000 0.540 36 Q N -0.312 119.470 119.800 -0.031 0.000 2.282 36 Q HA 0.468 4.809 4.340 0.001 0.000 0.206 36 Q C 1.460 177.453 176.000 -0.012 0.000 0.878 36 Q CA 0.734 56.528 55.803 -0.016 0.000 0.944 36 Q CB 0.603 29.330 28.738 -0.018 0.000 1.100 36 Q HN 1.276 nan 8.270 nan 0.000 0.509 37 A N 2.344 125.155 122.820 -0.015 0.000 2.498 37 A HA 0.167 4.487 4.320 0.001 0.000 0.239 37 A C -1.368 176.225 177.584 0.014 0.000 1.068 37 A CA -0.803 51.233 52.037 -0.003 0.000 0.766 37 A CB 0.130 19.128 19.000 -0.003 0.000 1.003 37 A HN -0.021 nan 8.150 nan 0.000 0.497 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 1.053 178.371 177.300 0.030 0.000 1.153 38 P CA 1.694 64.805 63.100 0.018 0.000 0.858 38 P CB 0.102 31.810 31.700 0.014 0.000 0.789 39 Q N -0.596 119.228 119.800 0.041 0.000 2.167 39 Q HA -0.029 4.311 4.340 0.001 0.000 0.202 39 Q C 2.185 178.237 176.000 0.086 0.000 0.970 39 Q CA 1.706 57.543 55.803 0.057 0.000 0.855 39 Q CB -1.361 27.417 28.738 0.067 0.000 0.911 39 Q HN 0.177 nan 8.270 nan 0.000 0.438 40 A N 0.779 123.668 122.820 0.114 0.000 1.930 40 A HA -0.065 4.255 4.320 0.001 0.000 0.217 40 A C 2.009 179.682 177.584 0.147 0.000 1.175 40 A CA 0.959 53.124 52.037 0.213 0.000 0.627 40 A CB -0.609 18.454 19.000 0.106 0.000 0.815 40 A HN 0.348 nan 8.150 nan 0.000 0.443 41 L N -0.356 120.905 121.223 0.064 0.000 2.275 41 L HA -0.112 4.228 4.340 0.001 0.000 0.215 41 L C 2.238 179.104 176.870 -0.007 0.000 1.119 41 L CA 0.716 55.573 54.840 0.028 0.000 0.790 41 L CB -0.421 41.648 42.059 0.016 0.000 0.919 41 L HN 0.350 nan 8.230 nan 0.000 0.443 42 E N -0.165 120.028 120.200 -0.012 0.000 2.268 42 E HA -0.116 4.234 4.350 0.001 0.000 0.195 42 E C 2.201 178.714 176.600 -0.145 0.000 0.995 42 E CA 0.955 57.333 56.400 -0.036 0.000 0.836 42 E CB 0.159 29.858 29.700 -0.003 0.000 0.763 42 E HN 0.374 nan 8.360 nan 0.000 0.491 43 V N -0.198 119.555 119.914 -0.268 0.000 2.436 43 V HA 0.019 4.139 4.120 0.001 0.000 0.240 43 V C 1.169 176.935 176.094 -0.546 0.000 1.040 43 V CA 0.653 62.502 62.300 -0.752 0.000 1.052 43 V CB 0.394 31.627 31.823 -0.984 0.000 0.707 43 V HN -0.024 nan 8.190 nan 0.000 0.469 44 S N 0.949 116.539 115.700 -0.182 0.000 2.733 44 S HA 0.395 4.865 4.470 0.001 0.000 0.307 44 S C -1.742 172.854 174.600 -0.007 0.000 1.127 44 S CA -1.318 56.849 58.200 -0.056 0.000 1.097 44 S CB 1.759 65.042 63.200 0.139 0.000 1.003 44 S HN 0.203 nan 8.310 nan 0.000 0.477 45 P HA -0.041 nan 4.420 nan 0.000 0.222 45 P C 0.841 178.139 177.300 -0.004 0.000 1.147 45 P CA 0.593 63.685 63.100 -0.014 0.000 0.790 45 P CB 0.261 31.951 31.700 -0.018 0.000 0.780 46 R N -0.470 120.029 120.500 -0.002 0.000 2.397 46 R HA 0.332 4.673 4.340 0.001 0.000 0.241 46 R C 1.220 177.526 176.300 0.010 0.000 0.914 46 R CA 0.644 56.743 56.100 -0.002 0.000 1.071 46 R CB -0.737 29.555 30.300 -0.013 0.000 1.116 46 R HN 0.155 nan 8.270 nan 0.000 0.524 47 G N 1.072 109.890 108.800 0.030 0.000 2.136 47 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 47 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 47 G C -0.400 174.532 174.900 0.053 0.000 0.989 47 G CA 0.312 45.438 45.100 0.043 0.000 0.682 47 G HN 0.170 nan 8.290 nan 0.000 0.522 48 K N -0.358 120.074 120.400 0.055 0.000 2.090 48 K HA 0.735 5.056 4.320 0.001 0.000 0.250 48 K C 0.306 176.983 176.600 0.128 0.000 1.004 48 K CA -0.704 55.611 56.287 0.046 0.000 0.919 48 K CB 1.802 34.274 32.500 -0.046 0.000 1.045 48 K HN 0.154 nan 8.250 nan 0.000 0.471 49 V N 3.344 123.332 119.914 0.123 0.000 2.628 49 V HA 0.394 4.515 4.120 0.001 0.000 0.306 49 V C -2.058 174.102 176.094 0.110 0.000 1.045 49 V CA -1.681 60.735 62.300 0.194 0.000 0.905 49 V CB 2.166 34.125 31.823 0.226 0.000 0.997 49 V HN 0.729 nan 8.190 nan 0.000 0.436 50 P HA 0.598 nan 4.420 nan 0.000 0.289 50 P C -1.571 175.822 177.300 0.156 0.000 1.300 50 P CA -0.601 62.645 63.100 0.242 0.000 0.828 50 P CB 2.013 33.878 31.700 0.275 0.000 1.235 51 V N 0.291 120.301 119.914 0.159 0.000 2.638 51 V HA 0.300 4.420 4.120 0.001 0.000 0.306 51 V C -0.203 175.949 176.094 0.096 0.000 1.052 51 V CA -0.738 61.572 62.300 0.018 0.000 0.885 51 V CB 1.747 33.413 31.823 -0.261 0.000 0.999 51 V HN 0.383 nan 8.190 nan 0.000 0.424 52 L N 3.564 124.827 121.223 0.066 0.000 2.275 52 L HA 0.550 4.890 4.340 0.001 0.000 0.288 52 L C 0.090 177.015 176.870 0.092 0.000 1.046 52 L CA 0.273 55.167 54.840 0.090 0.000 0.805 52 L CB 1.287 43.356 42.059 0.017 0.000 1.193 52 L HN 0.815 nan 8.230 nan 0.000 0.426 53 E N 2.986 123.270 120.200 0.139 0.000 2.146 53 E HA 0.410 4.761 4.350 0.001 0.000 0.282 53 E C -0.737 175.822 176.600 -0.068 0.000 0.989 53 E CA -0.395 55.979 56.400 -0.043 0.000 0.799 53 E CB 0.811 30.515 29.700 0.007 0.000 1.088 53 E HN 0.762 nan 8.360 nan 0.000 0.397 54 T N 0.171 114.628 114.554 -0.161 0.000 2.927 54 T HA 0.210 4.561 4.350 0.001 0.000 0.286 54 T C 1.057 175.647 174.700 -0.184 0.000 1.040 54 T CA -0.739 61.301 62.100 -0.100 0.000 1.010 54 T CB 1.400 70.234 68.868 -0.057 0.000 1.177 54 T HN 0.567 nan 8.240 nan 0.000 0.546 55 E N -0.438 119.627 120.200 -0.224 0.000 2.233 55 E HA -0.250 4.101 4.350 0.001 0.000 0.199 55 E C 1.126 177.456 176.600 -0.451 0.000 1.004 55 E CA 1.412 57.589 56.400 -0.371 0.000 0.819 55 E CB -0.098 29.306 29.700 -0.494 0.000 0.738 55 E HN 0.650 nan 8.360 nan 0.000 0.478 56 H N -1.546 117.465 119.070 -0.098 0.000 2.586 56 H HA 0.314 4.870 4.556 0.001 0.000 0.273 56 H C 1.026 176.255 175.328 -0.165 0.000 0.997 56 H CA 0.719 56.705 56.048 -0.105 0.000 1.177 56 H CB 1.296 31.017 29.762 -0.068 0.000 1.471 56 H HN 0.244 nan 8.280 nan 0.000 0.538 57 G N 0.497 109.191 108.800 -0.177 0.000 2.316 57 G HA2 -0.066 3.895 3.960 0.001 0.000 0.349 57 G HA3 -0.066 3.895 3.960 0.001 0.000 0.349 57 G C -1.483 173.204 174.900 -0.356 0.000 1.274 57 G CA -1.042 43.867 45.100 -0.320 0.000 1.018 57 G HN 0.020 nan 8.290 nan 0.000 0.486 58 F N 0.152 120.003 119.950 -0.165 0.000 2.384 58 F HA 0.748 5.276 4.527 0.001 0.000 0.338 58 F C 0.949 176.630 175.800 -0.198 0.000 1.103 58 F CA -0.445 57.424 58.000 -0.219 0.000 1.157 58 F CB 1.392 40.235 39.000 -0.262 0.000 1.167 58 F HN 0.339 nan 8.300 nan 0.000 0.529 59 L N 2.743 123.967 121.223 0.003 0.000 2.385 59 L HA 0.494 4.835 4.340 0.001 0.000 0.273 59 L C -0.192 176.654 176.870 -0.040 0.000 0.990 59 L CA -0.588 54.211 54.840 -0.069 0.000 0.821 59 L CB 2.037 43.987 42.059 -0.182 0.000 1.279 59 L HN 0.744 nan 8.230 nan 0.000 0.412 60 S N 1.585 117.261 115.700 -0.040 0.000 2.767 60 S HA 0.687 5.157 4.470 0.001 0.000 0.300 60 S C -0.874 173.707 174.600 -0.032 0.000 1.123 60 S CA -0.574 57.606 58.200 -0.033 0.000 0.992 60 S CB 1.835 65.012 63.200 -0.038 0.000 1.138 60 S HN 0.601 nan 8.310 nan 0.000 0.550 61 E N -0.156 120.020 120.200 -0.041 0.000 7.393 61 E HA -0.111 4.240 4.350 0.001 0.000 0.240 61 E C 0.584 177.176 176.600 -0.014 0.000 0.908 61 E CA 0.644 57.008 56.400 -0.059 0.000 1.573 61 E CB -1.933 27.736 29.700 -0.052 0.000 0.911 61 E HN 0.820 nan 8.360 nan 0.000 0.268 62 T N 1.062 115.623 114.554 0.012 0.000 2.624 62 T HA -0.312 4.038 4.350 0.001 0.000 0.266 62 T C 1.895 176.634 174.700 0.065 0.000 1.050 62 T CA 2.652 64.803 62.100 0.085 0.000 1.163 62 T CB -0.184 68.835 68.868 0.251 0.000 0.861 62 T HN 0.651 nan 8.240 nan 0.000 0.443 63 S N 0.807 116.544 115.700 0.060 0.000 2.382 63 S HA -0.082 4.389 4.470 0.001 0.000 0.228 63 S C 2.156 176.773 174.600 0.028 0.000 1.027 63 S CA 1.181 59.406 58.200 0.042 0.000 0.991 63 S CB -0.801 62.417 63.200 0.030 0.000 0.823 63 S HN 0.345 nan 8.310 nan 0.000 0.469 64 V N 2.015 121.942 119.914 0.022 0.000 2.379 64 V HA -0.050 4.071 4.120 0.001 0.000 0.245 64 V C 2.453 178.580 176.094 0.054 0.000 1.044 64 V CA 1.620 63.936 62.300 0.026 0.000 1.036 64 V CB -0.730 31.095 31.823 0.004 0.000 0.664 64 V HN 0.461 nan 8.190 nan 0.000 0.453 65 I N -0.289 120.305 120.570 0.040 0.000 2.163 65 I HA -0.274 3.897 4.170 0.001 0.000 0.243 65 I C 2.344 178.511 176.117 0.083 0.000 1.085 65 I CA 1.672 63.007 61.300 0.059 0.000 1.347 65 I CB -0.373 37.640 38.000 0.022 0.000 1.044 65 I HN 0.237 nan 8.210 nan 0.000 0.408 66 L N 0.127 121.375 121.223 0.042 0.000 2.042 66 L HA -0.251 4.089 4.340 0.001 0.000 0.210 66 L C 2.175 179.059 176.870 0.023 0.000 1.076 66 L CA 1.295 56.147 54.840 0.019 0.000 0.749 66 L CB -0.736 41.327 42.059 0.007 0.000 0.893 66 L HN 0.258 nan 8.230 nan 0.000 0.432 67 D N -0.947 119.475 120.400 0.037 0.000 2.117 67 D HA -0.234 4.407 4.640 0.001 0.000 0.197 67 D C 1.895 178.218 176.300 0.039 0.000 0.987 67 D CA 1.220 55.235 54.000 0.026 0.000 0.829 67 D CB -0.180 40.638 40.800 0.029 0.000 0.961 67 D HN 0.315 nan 8.370 nan 0.000 0.460 68 Y N 1.147 121.432 120.300 -0.025 0.000 2.145 68 Y HA -0.149 4.401 4.550 0.001 0.000 0.286 68 Y C 2.166 178.053 175.900 -0.023 0.000 1.145 68 Y CA 1.292 59.380 58.100 -0.021 0.000 1.148 68 Y CB -0.343 38.109 38.460 -0.013 0.000 0.981 68 Y HN -0.096 nan 8.280 nan 0.000 0.507 69 I N 0.116 120.698 120.570 0.020 0.000 2.163 69 I HA -0.278 3.893 4.170 0.001 0.000 0.243 69 I C 2.346 178.384 176.117 -0.132 0.000 1.085 69 I CA 1.788 63.046 61.300 -0.069 0.000 1.347 69 I CB -0.388 37.604 38.000 -0.014 0.000 1.044 69 I HN 0.191 nan 8.210 nan 0.000 0.408 70 E N 0.662 120.806 120.200 -0.093 0.000 2.110 70 E HA -0.275 4.075 4.350 0.001 0.000 0.193 70 E C 2.106 178.636 176.600 -0.116 0.000 0.988 70 E CA 1.351 57.698 56.400 -0.089 0.000 0.804 70 E CB -0.139 29.524 29.700 -0.063 0.000 0.745 70 E HN 0.437 nan 8.360 nan 0.000 0.458 71 Q N -0.895 118.813 119.800 -0.154 0.000 2.172 71 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 71 Q C 1.477 177.350 176.000 -0.212 0.000 0.964 71 Q CA 1.811 57.514 55.803 -0.166 0.000 0.855 71 Q CB 0.112 28.755 28.738 -0.159 0.000 0.918 71 Q HN 0.439 nan 8.270 nan 0.000 0.444 72 T N -2.747 111.613 114.554 -0.324 0.000 2.990 72 T HA 0.192 4.542 4.350 0.001 0.000 0.250 72 T C 0.572 175.162 174.700 -0.184 0.000 1.041 72 T CA -0.427 61.488 62.100 -0.308 0.000 1.010 72 T CB 0.454 68.985 68.868 -0.562 0.000 1.003 72 T HN -0.022 nan 8.240 nan 0.000 0.499 73 Q N 1.208 120.914 119.800 -0.157 0.000 2.257 73 Q HA 0.660 5.000 4.340 0.001 0.000 0.262 73 Q C 0.353 176.314 176.000 -0.065 0.000 0.997 73 Q CA -0.559 55.190 55.803 -0.090 0.000 0.873 73 Q CB 1.526 30.220 28.738 -0.073 0.000 1.312 73 Q HN 0.420 nan 8.270 nan 0.000 0.450 74 G N -0.712 108.062 108.800 -0.042 0.000 2.616 74 G HA2 0.560 4.521 3.960 0.001 0.000 0.268 74 G HA3 0.560 4.521 3.960 0.001 0.000 0.268 74 G C 0.041 174.924 174.900 -0.028 0.000 1.213 74 G CA 0.329 45.410 45.100 -0.031 0.000 0.926 74 G HN 0.776 nan 8.290 nan 0.000 0.523 75 G N -1.020 107.767 108.800 -0.023 0.000 2.462 75 G HA2 0.053 4.013 3.960 0.001 0.000 0.685 75 G HA3 0.053 4.013 3.960 0.001 0.000 0.685 75 G C -0.059 174.826 174.900 -0.025 0.000 1.295 75 G CA -0.121 44.968 45.100 -0.019 0.000 0.941 75 G HN 0.913 nan 8.290 nan 0.000 0.554 76 K N 0.395 120.783 120.400 -0.021 0.000 2.473 76 K HA 0.403 4.724 4.320 0.001 0.000 0.277 76 K C 0.928 177.504 176.600 -0.041 0.000 1.052 76 K CA 0.532 56.802 56.287 -0.028 0.000 1.114 76 K CB 0.018 32.506 32.500 -0.021 0.000 0.869 76 K HN 1.713 nan 8.250 nan 0.000 0.481 77 A N 5.244 128.037 122.820 -0.045 0.000 2.520 77 A HA 0.129 4.449 4.320 0.001 0.000 0.245 77 A C 0.538 178.082 177.584 -0.066 0.000 1.072 77 A CA -0.109 51.896 52.037 -0.053 0.000 0.761 77 A CB -0.014 18.956 19.000 -0.049 0.000 1.004 77 A HN 0.882 nan 8.150 nan 0.000 0.499 78 L N 2.817 123.999 121.223 -0.068 0.000 2.872 78 L HA 0.341 4.682 4.340 0.001 0.000 0.245 78 L C -0.537 176.286 176.870 -0.078 0.000 1.211 78 L CA 0.233 55.025 54.840 -0.080 0.000 1.013 78 L CB -0.639 41.379 42.059 -0.068 0.000 1.326 78 L HN 0.559 nan 8.230 nan 0.000 0.525 79 L N -0.339 120.841 121.223 -0.071 0.000 2.465 79 L HA 0.557 4.897 4.340 0.001 0.000 0.257 79 L C -2.306 174.529 176.870 -0.057 0.000 0.988 79 L CA -1.719 53.082 54.840 -0.065 0.000 0.827 79 L CB 2.688 44.714 42.059 -0.055 0.000 1.397 79 L HN -0.157 nan 8.230 nan 0.000 0.410 80 P HA 0.146 nan 4.420 nan 0.000 0.274 80 P C -0.035 177.250 177.300 -0.024 0.000 1.260 80 P CA -0.389 62.691 63.100 -0.033 0.000 0.793 80 P CB 0.913 32.601 31.700 -0.020 0.000 1.048 81 A N -0.008 122.804 122.820 -0.014 0.000 2.072 81 A HA -0.000 4.320 4.320 0.001 0.000 0.216 81 A C 0.813 178.397 177.584 0.001 0.000 1.156 81 A CA 0.638 52.669 52.037 -0.011 0.000 0.701 81 A CB -0.734 18.261 19.000 -0.009 0.000 0.816 81 A HN 0.704 nan 8.150 nan 0.000 0.458 82 D N -1.016 119.392 120.400 0.014 0.000 2.210 82 D HA 0.290 4.931 4.640 0.001 0.000 0.249 82 D C -2.517 173.811 176.300 0.046 0.000 1.062 82 D CA -1.640 52.382 54.000 0.036 0.000 0.891 82 D CB 1.272 42.107 40.800 0.057 0.000 1.186 82 D HN -0.081 nan 8.370 nan 0.000 0.432 83 P HA -0.036 nan 4.420 nan 0.000 0.217 83 P C 1.289 178.629 177.300 0.066 0.000 1.151 83 P CA 0.497 63.625 63.100 0.047 0.000 0.828 83 P CB -0.051 31.680 31.700 0.051 0.000 0.788 84 F N 0.888 120.832 119.950 -0.009 0.000 2.134 84 F HA -0.051 4.476 4.527 0.001 0.000 0.299 84 F C 2.267 178.061 175.800 -0.010 0.000 1.097 84 F CA 2.003 59.999 58.000 -0.007 0.000 1.264 84 F CB -0.989 38.008 39.000 -0.005 0.000 1.001 84 F HN -0.129 nan 8.300 nan 0.000 0.479 85 G N -0.620 108.250 108.800 0.118 0.000 2.442 85 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 85 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 85 G C 1.489 176.340 174.900 -0.081 0.000 1.141 85 G CA 0.845 45.958 45.100 0.022 0.000 0.763 85 G HN 0.439 nan 8.290 nan 0.000 0.554 86 Q N 0.069 119.826 119.800 -0.071 0.000 2.079 86 Q HA 0.035 4.376 4.340 0.001 0.000 0.200 86 Q C 3.039 178.963 176.000 -0.126 0.000 0.974 86 Q CA 1.214 56.968 55.803 -0.082 0.000 0.840 86 Q CB -0.255 28.450 28.738 -0.054 0.000 0.898 86 Q HN 0.476 nan 8.270 nan 0.000 0.430 87 A N 1.239 123.948 122.820 -0.185 0.000 1.902 87 A HA -0.236 4.085 4.320 0.001 0.000 0.217 87 A C 2.023 179.436 177.584 -0.285 0.000 1.181 87 A CA 1.788 53.684 52.037 -0.235 0.000 0.623 87 A CB -0.375 18.451 19.000 -0.291 0.000 0.818 87 A HN 0.107 nan 8.150 nan 0.000 0.443 88 K N -0.004 120.160 120.400 -0.393 0.000 2.097 88 K HA -0.059 4.261 4.320 0.001 0.000 0.206 88 K C 1.653 178.159 176.600 -0.157 0.000 1.049 88 K CA 1.784 57.893 56.287 -0.297 0.000 0.933 88 K CB -0.749 31.584 32.500 -0.277 0.000 0.717 88 K HN 0.197 nan 8.250 nan 0.000 0.442 89 V N 0.912 120.748 119.914 -0.131 0.000 2.295 89 V HA -0.241 3.879 4.120 0.001 0.000 0.246 89 V C 2.332 178.379 176.094 -0.079 0.000 1.049 89 V CA 2.211 64.454 62.300 -0.094 0.000 1.024 89 V CB -0.442 31.331 31.823 -0.083 0.000 0.648 89 V HN 0.320 nan 8.190 nan 0.000 0.447 90 R N -0.330 120.119 120.500 -0.084 0.000 2.115 90 R HA -0.154 4.187 4.340 0.001 0.000 0.230 90 R C 2.382 178.649 176.300 -0.054 0.000 1.111 90 R CA 1.399 57.462 56.100 -0.062 0.000 0.976 90 R CB -0.279 29.984 30.300 -0.061 0.000 0.870 90 R HN 0.633 nan 8.270 nan 0.000 0.445 91 E N 1.065 121.223 120.200 -0.071 0.000 2.051 91 E HA -0.202 4.149 4.350 0.001 0.000 0.192 91 E C 1.864 178.455 176.600 -0.016 0.000 0.991 91 E CA 1.073 57.447 56.400 -0.043 0.000 0.799 91 E CB 0.025 29.687 29.700 -0.063 0.000 0.748 91 E HN 0.277 nan 8.360 nan 0.000 0.449 92 L N 0.772 121.976 121.223 -0.031 0.000 2.046 92 L HA -0.179 4.162 4.340 0.001 0.000 0.208 92 L C 2.725 179.592 176.870 -0.005 0.000 1.077 92 L CA 0.775 55.606 54.840 -0.014 0.000 0.747 92 L CB -0.331 41.698 42.059 -0.050 0.000 0.896 92 L HN 0.278 nan 8.230 nan 0.000 0.432 93 L N -0.016 121.196 121.223 -0.018 0.000 2.017 93 L HA -0.279 4.062 4.340 0.001 0.000 0.208 93 L C 2.727 179.585 176.870 -0.019 0.000 1.073 93 L CA 1.652 56.488 54.840 -0.007 0.000 0.745 93 L CB -0.226 41.828 42.059 -0.007 0.000 0.894 93 L HN 0.187 nan 8.230 nan 0.000 0.432 94 K N -0.238 120.142 120.400 -0.033 0.000 2.063 94 K HA -0.242 4.078 4.320 0.001 0.000 0.208 94 K C 1.920 178.435 176.600 -0.141 0.000 1.048 94 K CA 1.992 58.236 56.287 -0.072 0.000 0.928 94 K CB -0.057 32.410 32.500 -0.054 0.000 0.713 94 K HN 0.444 nan 8.250 nan 0.000 0.442 95 E N 0.293 120.462 120.200 -0.052 0.000 2.077 95 E HA -0.168 4.182 4.350 0.001 0.000 0.193 95 E C 2.000 178.570 176.600 -0.051 0.000 0.989 95 E CA 1.340 57.746 56.400 0.009 0.000 0.800 95 E CB -0.051 29.762 29.700 0.188 0.000 0.746 95 E HN 0.339 nan 8.360 nan 0.000 0.452 96 I N 0.990 121.543 120.570 -0.029 0.000 2.226 96 I HA -0.265 3.906 4.170 0.001 0.000 0.245 96 I C 2.623 178.681 176.117 -0.098 0.000 1.100 96 I CA 1.144 62.415 61.300 -0.048 0.000 1.374 96 I CB -0.200 37.802 38.000 0.004 0.000 1.057 96 I HN 0.150 nan 8.210 nan 0.000 0.413 97 E N 1.088 121.232 120.200 -0.093 0.000 2.017 97 E HA -0.241 4.110 4.350 0.001 0.000 0.193 97 E C 2.208 178.720 176.600 -0.146 0.000 0.997 97 E CA 1.468 57.833 56.400 -0.059 0.000 0.804 97 E CB 0.046 29.749 29.700 0.006 0.000 0.757 97 E HN 0.230 nan 8.360 nan 0.000 0.448 98 L N -0.157 120.851 121.223 -0.359 0.000 2.156 98 L HA -0.127 4.214 4.340 0.001 0.000 0.208 98 L C 1.536 178.108 176.870 -0.497 0.000 1.095 98 L CA 1.395 55.909 54.840 -0.543 0.000 0.770 98 L CB -0.309 41.180 42.059 -0.951 0.000 0.914 98 L HN 0.305 nan 8.230 nan 0.000 0.439 99 Y N -2.854 117.427 120.300 -0.033 0.000 2.481 99 Y HA 0.325 4.875 4.550 0.000 0.000 0.247 99 Y C 1.765 177.594 175.900 -0.119 0.000 1.151 99 Y CA -0.471 57.596 58.100 -0.056 0.000 1.238 99 Y CB 0.027 38.460 38.460 -0.045 0.000 1.179 99 Y HN 0.004 nan 8.280 nan 0.000 0.524 100 I N -1.681 118.837 120.570 -0.087 0.000 3.746 100 I HA 0.009 4.179 4.170 0.001 0.000 0.262 100 I C 2.264 178.320 176.117 -0.102 0.000 1.153 100 I CA 0.196 61.378 61.300 -0.196 0.000 1.395 100 I CB 0.330 38.078 38.000 -0.420 0.000 1.589 100 I HN -0.119 nan 8.210 nan 0.000 0.441 101 E N 1.868 122.023 120.200 -0.075 0.000 2.031 101 E HA -0.163 4.187 4.350 0.001 0.000 0.193 101 E C 2.284 178.883 176.600 -0.002 0.000 0.994 101 E CA 1.651 58.046 56.400 -0.007 0.000 0.800 101 E CB -0.115 29.580 29.700 -0.009 0.000 0.752 101 E HN 0.360 nan 8.360 nan 0.000 0.447 102 L N 0.931 122.152 121.223 -0.004 0.000 2.046 102 L HA -0.140 4.201 4.340 0.001 0.000 0.208 102 L C -0.443 176.394 176.870 -0.056 0.000 1.077 102 L CA 1.319 56.148 54.840 -0.019 0.000 0.747 102 L CB -1.651 40.403 42.059 -0.009 0.000 0.896 102 L HN 0.177 nan 8.230 nan 0.000 0.432 103 P HA -0.137 nan 4.420 nan 0.000 0.217 103 P C 1.473 178.748 177.300 -0.042 0.000 1.151 103 P CA 1.757 64.849 63.100 -0.014 0.000 0.828 103 P CB 0.034 31.750 31.700 0.027 0.000 0.788 104 A N 0.753 123.549 122.820 -0.040 0.000 1.883 104 A HA -0.217 4.103 4.320 0.001 0.000 0.217 104 A C 2.523 179.892 177.584 -0.358 0.000 1.186 104 A CA 1.890 53.918 52.037 -0.015 0.000 0.624 104 A CB -1.420 17.678 19.000 0.163 0.000 0.822 104 A HN 0.057 nan 8.150 nan 0.000 0.444 105 R N -0.148 119.919 120.500 -0.722 0.000 2.127 105 R HA -0.155 4.185 4.340 0.001 0.000 0.238 105 R C 2.231 178.208 176.300 -0.538 0.000 1.134 105 R CA 2.139 57.459 56.100 -1.301 0.000 0.975 105 R CB -0.647 29.287 30.300 -0.609 0.000 0.865 105 R HN 0.690 nan 8.270 nan 0.000 0.447 106 T N -2.777 111.631 114.554 -0.243 0.000 2.897 106 T HA -0.143 4.208 4.350 0.001 0.000 0.271 106 T C 1.725 176.403 174.700 -0.037 0.000 1.084 106 T CA 1.338 63.386 62.100 -0.087 0.000 1.123 106 T CB -0.406 68.442 68.868 -0.034 0.000 0.865 106 T HN 0.344 nan 8.240 nan 0.000 0.496 107 C N 0.051 119.319 119.300 -0.054 0.000 3.038 107 C HA 0.423 4.883 4.460 0.001 0.000 0.279 107 C C 1.734 176.767 174.990 0.071 0.000 1.276 107 C CA -1.170 57.860 59.018 0.019 0.000 1.697 107 C CB -1.519 26.236 27.740 0.026 0.000 2.032 107 C HN 0.465 nan 8.230 nan 0.000 0.636 108 Y N 1.921 122.217 120.300 -0.006 0.000 2.207 108 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 108 Y C 2.624 178.573 175.900 0.081 0.000 1.156 108 Y CA 1.041 59.097 58.100 -0.074 0.000 1.182 108 Y CB -1.389 37.267 38.460 0.327 0.000 0.979 108 Y HN 0.358 nan 8.280 nan 0.000 0.521 109 A N -0.070 123.005 122.820 0.425 0.000 1.958 109 A HA -0.295 4.026 4.320 0.001 0.000 0.221 109 A C 2.310 180.055 177.584 0.268 0.000 1.178 109 A CA 2.232 54.540 52.037 0.452 0.000 0.642 109 A CB -0.660 18.483 19.000 0.237 0.000 0.816 109 A HN 0.554 nan 8.150 nan 0.000 0.453 110 E N -0.326 119.938 120.200 0.106 0.000 2.075 110 E HA -0.098 4.252 4.350 0.001 0.000 0.190 110 E C 2.193 178.754 176.600 -0.065 0.000 0.969 110 E CA 1.028 57.447 56.400 0.032 0.000 0.815 110 E CB -0.028 29.682 29.700 0.015 0.000 0.776 110 E HN 0.704 nan 8.360 nan 0.000 0.457 111 S N -0.452 115.098 115.700 -0.250 0.000 2.402 111 S HA -0.083 4.387 4.470 0.001 0.000 0.229 111 S C 1.411 175.776 174.600 -0.391 0.000 1.021 111 S CA 0.812 58.738 58.200 -0.457 0.000 0.974 111 S CB -0.214 62.471 63.200 -0.858 0.000 0.800 111 S HN 0.264 nan 8.310 nan 0.000 0.484 112 F N -0.442 119.422 119.950 -0.143 0.000 2.667 112 F HA 0.484 5.012 4.527 0.002 0.000 0.288 112 F C 0.856 176.380 175.800 -0.460 0.000 1.086 112 F CA -1.303 56.454 58.000 -0.405 0.000 1.297 112 F CB -0.362 38.206 39.000 -0.720 0.000 1.059 112 F HN 0.125 nan 8.300 nan 0.000 0.624 113 F N 0.576 120.650 119.950 0.206 0.000 2.639 113 F HA 0.560 5.087 4.527 -0.000 0.000 0.302 113 F C 1.468 177.309 175.800 0.067 0.000 1.097 113 F CA -0.432 57.642 58.000 0.123 0.000 1.294 113 F CB -0.619 38.444 39.000 0.106 0.000 1.027 113 F HN 0.056 nan 8.300 nan 0.000 0.550 117 V N 0.609 120.543 119.914 0.034 0.000 2.997 117 V HA 0.734 4.854 4.120 0.001 0.000 0.311 117 V C 0.004 176.113 176.094 0.024 0.000 1.066 117 V CA -0.650 61.669 62.300 0.032 0.000 1.039 117 V CB 0.627 32.470 31.823 0.034 0.000 1.081 117 V HN 0.812 nan 8.190 nan 0.000 0.467 118 E N 3.292 123.505 120.200 0.022 0.000 2.392 118 E HA 0.231 4.581 4.350 0.001 0.000 0.264 118 E C -1.903 174.709 176.600 0.019 0.000 1.024 118 E CA -1.193 55.218 56.400 0.018 0.000 0.903 118 E CB 0.596 30.306 29.700 0.016 0.000 0.963 118 E HN 0.548 nan 8.360 nan 0.000 0.432 119 P HA -0.225 nan 4.420 nan 0.000 0.216 119 P C 1.038 178.350 177.300 0.020 0.000 1.154 119 P CA 1.187 64.297 63.100 0.018 0.000 0.865 119 P CB 0.175 31.883 31.700 0.015 0.000 0.789 120 L N -1.462 119.772 121.223 0.019 0.000 2.042 120 L HA -0.204 4.136 4.340 0.001 0.000 0.210 120 L C 2.406 179.290 176.870 0.024 0.000 1.076 120 L CA 1.581 56.433 54.840 0.020 0.000 0.749 120 L CB -0.685 41.384 42.059 0.017 0.000 0.893 120 L HN -0.033 nan 8.230 nan 0.000 0.432 121 I N -0.461 120.123 120.570 0.023 0.000 2.252 121 I HA -0.308 3.862 4.170 0.001 0.000 0.245 121 I C 2.640 178.776 176.117 0.032 0.000 1.102 121 I CA 1.159 62.474 61.300 0.025 0.000 1.385 121 I CB -0.239 37.775 38.000 0.022 0.000 1.064 121 I HN 0.230 nan 8.210 nan 0.000 0.414 122 K N 0.884 121.304 120.400 0.032 0.000 2.026 122 K HA -0.206 4.115 4.320 0.001 0.000 0.208 122 K C 2.045 178.674 176.600 0.049 0.000 1.048 122 K CA 1.443 57.754 56.287 0.040 0.000 0.929 122 K CB 0.092 32.612 32.500 0.033 0.000 0.713 122 K HN 0.123 nan 8.250 nan 0.000 0.439 123 E N 0.879 121.103 120.200 0.041 0.000 2.106 123 E HA -0.178 4.173 4.350 0.001 0.000 0.192 123 E C 1.839 178.470 176.600 0.051 0.000 0.984 123 E CA 0.997 57.424 56.400 0.044 0.000 0.806 123 E CB -0.109 29.611 29.700 0.033 0.000 0.750 123 E HN 0.203 nan 8.360 nan 0.000 0.458 124 K N 1.546 121.973 120.400 0.045 0.000 2.032 124 K HA -0.068 4.253 4.320 0.001 0.000 0.209 124 K C 1.931 178.567 176.600 0.060 0.000 1.048 124 K CA 1.654 57.969 56.287 0.047 0.000 0.927 124 K CB -0.545 31.977 32.500 0.037 0.000 0.712 124 K HN 0.042 nan 8.250 nan 0.000 0.441 125 A N 0.943 123.801 122.820 0.064 0.000 1.902 125 A HA -0.160 4.161 4.320 0.001 0.000 0.217 125 A C 2.292 179.952 177.584 0.128 0.000 1.181 125 A CA 1.740 53.826 52.037 0.082 0.000 0.623 125 A CB -0.641 18.402 19.000 0.073 0.000 0.818 125 A HN 0.428 nan 8.150 nan 0.000 0.443 126 R N -0.355 120.226 120.500 0.135 0.000 2.083 126 R HA -0.136 4.205 4.340 0.001 0.000 0.237 126 R C 2.318 178.721 176.300 0.172 0.000 1.137 126 R CA 1.569 57.779 56.100 0.182 0.000 0.951 126 R CB -0.422 29.954 30.300 0.127 0.000 0.851 126 R HN 0.440 nan 8.270 nan 0.000 0.434 127 A N 1.092 123.979 122.820 0.113 0.000 1.898 127 A HA -0.167 4.153 4.320 0.001 0.000 0.216 127 A C 1.698 179.336 177.584 0.090 0.000 1.181 127 A CA 1.803 53.896 52.037 0.092 0.000 0.620 127 A CB -0.480 18.556 19.000 0.060 0.000 0.819 127 A HN 0.385 nan 8.150 nan 0.000 0.442 128 D N 0.005 120.455 120.400 0.084 0.000 2.117 128 D HA -0.097 4.544 4.640 0.001 0.000 0.197 128 D C 1.969 178.316 176.300 0.077 0.000 0.987 128 D CA 0.980 55.025 54.000 0.075 0.000 0.829 128 D CB -0.309 40.537 40.800 0.078 0.000 0.961 128 D HN 0.437 nan 8.370 nan 0.000 0.460 129 L N 0.219 121.495 121.223 0.088 0.000 2.027 129 L HA -0.119 4.222 4.340 0.001 0.000 0.206 129 L C 2.574 179.510 176.870 0.111 0.000 1.074 129 L CA 0.589 55.444 54.840 0.026 0.000 0.745 129 L CB -0.305 41.724 42.059 -0.050 0.000 0.898 129 L HN 0.026 nan 8.230 nan 0.000 0.433 130 L N -0.510 120.851 121.223 0.230 0.000 2.042 130 L HA -0.236 4.104 4.340 0.001 0.000 0.210 130 L C 2.818 179.791 176.870 0.172 0.000 1.076 130 L CA 1.305 56.308 54.840 0.271 0.000 0.749 130 L CB -0.694 41.505 42.059 0.233 0.000 0.893 130 L HN 0.264 nan 8.230 nan 0.000 0.432 131 A N 0.034 122.916 122.820 0.104 0.000 1.898 131 A HA -0.071 4.249 4.320 0.001 0.000 0.216 131 A C 2.409 180.016 177.584 0.038 0.000 1.181 131 A CA 1.505 53.569 52.037 0.046 0.000 0.620 131 A CB -1.197 17.801 19.000 -0.004 0.000 0.819 131 A HN 0.429 nan 8.150 nan 0.000 0.442 132 G N -1.084 107.744 108.800 0.046 0.000 2.446 132 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 132 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 132 G C 1.363 176.254 174.900 -0.015 0.000 1.168 132 G CA 1.130 46.244 45.100 0.024 0.000 0.771 132 G HN 0.417 nan 8.290 nan 0.000 0.551 133 F N 1.691 121.656 119.950 0.026 0.000 2.186 133 F HA 0.079 4.606 4.527 0.001 0.000 0.299 133 F C 3.019 178.843 175.800 0.040 0.000 1.090 133 F CA 0.937 58.998 58.000 0.103 0.000 1.307 133 F CB -0.234 38.811 39.000 0.074 0.000 1.019 133 F HN 0.239 nan 8.300 nan 0.000 0.489 134 A N -0.620 122.297 122.820 0.162 0.000 1.933 134 A HA -0.167 4.154 4.320 0.001 0.000 0.218 134 A C 2.237 179.849 177.584 0.046 0.000 1.175 134 A CA 2.223 54.286 52.037 0.042 0.000 0.628 134 A CB -1.259 17.762 19.000 0.034 0.000 0.814 134 A HN 0.329 nan 8.150 nan 0.000 0.444 135 T N 0.089 114.682 114.554 0.066 0.000 2.708 135 T HA -0.133 4.217 4.350 0.001 0.000 0.266 135 T C 1.827 176.610 174.700 0.139 0.000 1.037 135 T CA 1.509 63.652 62.100 0.072 0.000 1.146 135 T CB -0.374 68.524 68.868 0.050 0.000 0.865 135 T HN 0.292 nan 8.240 nan 0.000 0.435 136 L N 1.478 122.825 121.223 0.205 0.000 2.042 136 L HA -0.032 4.309 4.340 0.001 0.000 0.210 136 L C 2.311 179.476 176.870 0.491 0.000 1.076 136 L CA 1.864 56.921 54.840 0.362 0.000 0.749 136 L CB -0.537 41.811 42.059 0.481 0.000 0.893 136 L HN 0.115 nan 8.230 nan 0.000 0.432 137 K N -0.409 120.159 120.400 0.279 0.000 2.097 137 K HA -0.211 4.110 4.320 0.001 0.000 0.205 137 K C 2.307 178.991 176.600 0.140 0.000 1.050 137 K CA 1.511 57.844 56.287 0.077 0.000 0.938 137 K CB -0.092 32.135 32.500 -0.456 0.000 0.718 137 K HN 0.508 nan 8.250 nan 0.000 0.442 138 R N -0.402 120.156 120.500 0.097 0.000 2.119 138 R HA -0.036 4.304 4.340 0.001 0.000 0.222 138 R C 1.694 178.062 176.300 0.114 0.000 1.088 138 R CA 1.735 57.884 56.100 0.082 0.000 0.984 138 R CB -0.300 30.027 30.300 0.044 0.000 0.884 138 R HN 0.066 nan 8.270 nan 0.000 0.447 139 N N 0.336 119.119 118.700 0.137 0.000 2.388 139 N HA 0.080 4.820 4.740 0.001 0.000 0.176 139 N C 0.145 175.715 175.510 0.100 0.000 1.062 139 N CA 0.641 53.756 53.050 0.108 0.000 0.895 139 N CB 0.527 39.067 38.487 0.088 0.000 1.018 139 N HN 0.347 nan 8.380 nan 0.000 0.456 140 G N -0.289 108.608 108.800 0.163 0.000 2.503 140 G HA2 0.179 4.140 3.960 0.001 0.000 0.257 140 G HA3 0.179 4.140 3.960 0.001 0.000 0.257 140 G C 0.578 175.521 174.900 0.072 0.000 1.214 140 G CA -0.393 44.711 45.100 0.007 0.000 0.839 140 G HN 0.231 nan 8.290 nan 0.000 0.559 141 R N 0.330 120.767 120.500 -0.104 0.000 2.206 141 R HA 0.095 4.435 4.340 0.001 0.000 0.198 141 R C 0.059 176.435 176.300 0.126 0.000 0.986 141 R CA -0.263 55.858 56.100 0.035 0.000 1.029 141 R CB 0.024 30.322 30.300 -0.005 0.000 0.966 141 R HN 0.535 nan 8.270 nan 0.000 0.487 142 F N 0.732 120.671 119.950 -0.018 0.000 2.738 142 F HA -0.285 4.242 4.527 0.001 0.000 0.232 142 F C 0.378 176.145 175.800 -0.056 0.000 1.025 142 F CA 0.483 58.439 58.000 -0.073 0.000 0.895 142 F CB -1.020 37.946 39.000 -0.057 0.000 0.839 142 F HN 0.113 nan 8.300 nan 0.000 0.850 143 A N 0.754 123.603 122.820 0.047 0.000 2.749 143 A HA 0.482 4.802 4.320 0.001 0.000 0.299 143 A C -1.310 176.292 177.584 0.030 0.000 1.105 143 A CA -0.304 51.761 52.037 0.048 0.000 0.987 143 A CB -0.127 18.906 19.000 0.055 0.000 1.180 143 A HN 0.210 nan 8.150 nan 0.000 0.528 144 P HA 0.114 nan 4.420 nan 0.000 0.259 144 P C -0.148 177.001 177.300 -0.252 0.000 1.233 144 P CA 0.278 63.272 63.100 -0.177 0.000 0.827 144 P CB 0.056 31.556 31.700 -0.333 0.000 1.154 145 Y N -0.545 119.692 120.300 -0.105 0.000 2.299 145 Y HA 0.038 4.589 4.550 0.001 0.000 0.335 145 Y C 2.311 177.953 175.900 -0.430 0.000 1.287 145 Y CA -0.478 57.488 58.100 -0.225 0.000 1.424 145 Y CB 0.102 38.466 38.460 -0.160 0.000 1.326 145 Y HN -0.404 nan 8.280 nan 0.000 0.567 146 V N 0.889 120.523 119.914 -0.467 0.000 2.278 146 V HA -0.373 3.747 4.120 0.001 0.000 0.251 146 V C 1.832 177.618 176.094 -0.513 0.000 1.062 146 V CA 2.587 64.387 62.300 -0.832 0.000 1.038 146 V CB -1.099 30.373 31.823 -0.585 0.000 0.646 146 V HN 0.930 nan 8.190 nan 0.000 0.447 147 A N -1.909 120.762 122.820 -0.248 0.000 2.308 147 A HA 0.587 4.908 4.320 0.001 0.000 0.217 147 A C 1.046 178.583 177.584 -0.079 0.000 1.216 147 A CA 1.040 52.988 52.037 -0.149 0.000 0.864 147 A CB 0.104 19.037 19.000 -0.111 0.000 0.902 147 A HN 0.883 nan 8.150 nan 0.000 0.499 148 G N -0.590 108.176 108.800 -0.056 0.000 2.384 148 G HA2 0.011 3.972 3.960 0.001 0.000 0.150 148 G HA3 0.011 3.972 3.960 0.001 0.000 0.150 148 G C -0.074 174.880 174.900 0.090 0.000 1.269 148 G CA 0.065 45.171 45.100 0.010 0.000 1.094 148 G HN 0.059 nan 8.290 nan 0.000 0.467 149 E N 0.573 120.826 120.200 0.088 0.000 2.474 149 E HA 0.157 4.507 4.350 0.001 0.000 0.194 149 E C 0.315 177.016 176.600 0.169 0.000 1.041 149 E CA 0.447 56.937 56.400 0.150 0.000 0.874 149 E CB 0.382 30.129 29.700 0.079 0.000 0.914 149 E HN 0.406 nan 8.360 nan 0.000 0.498 150 Q N 0.848 120.628 119.800 -0.032 0.000 2.394 150 Q HA 0.326 4.666 4.340 0.001 0.000 0.273 150 Q C -0.807 174.762 176.000 -0.719 0.000 1.089 150 Q CA -1.079 54.524 55.803 -0.333 0.000 0.812 150 Q CB 2.544 31.168 28.738 -0.190 0.000 1.353 150 Q HN 0.021 nan 8.270 nan 0.000 0.438 151 L N 2.250 122.791 121.223 -1.136 0.000 2.540 151 L HA 0.103 4.444 4.340 0.001 0.000 0.276 151 L C -0.166 176.485 176.870 -0.365 0.000 1.212 151 L CA 1.186 55.508 54.840 -0.864 0.000 0.893 151 L CB 0.368 42.096 42.059 -0.551 0.000 1.138 151 L HN 0.850 nan 8.230 nan 0.000 0.491 152 T N 1.266 115.687 114.554 -0.223 0.000 2.804 152 T HA 0.386 4.736 4.350 0.001 0.000 0.290 152 T C 1.227 175.881 174.700 -0.077 0.000 1.099 152 T CA -0.742 61.279 62.100 -0.131 0.000 1.011 152 T CB 0.421 69.222 68.868 -0.111 0.000 1.291 152 T HN 0.489 nan 8.240 nan 0.000 0.523 153 L N 0.517 121.706 121.223 -0.056 0.000 2.129 153 L HA -0.095 4.245 4.340 0.001 0.000 0.212 153 L C 3.174 180.040 176.870 -0.006 0.000 1.087 153 L CA 1.864 56.689 54.840 -0.025 0.000 0.757 153 L CB -1.014 41.030 42.059 -0.024 0.000 0.896 153 L HN 0.932 nan 8.230 nan 0.000 0.434 154 A N -0.429 122.376 122.820 -0.025 0.000 2.019 154 A HA -0.206 4.115 4.320 0.001 0.000 0.219 154 A C 1.899 179.502 177.584 0.032 0.000 1.164 154 A CA 1.701 53.732 52.037 -0.010 0.000 0.644 154 A CB -0.394 18.575 19.000 -0.051 0.000 0.805 154 A HN 0.414 nan 8.150 nan 0.000 0.449 155 D N -0.116 120.296 120.400 0.019 0.000 2.224 155 D HA 0.018 4.659 4.640 0.001 0.000 0.205 155 D C 0.985 177.363 176.300 0.130 0.000 0.965 155 D CA 0.374 54.424 54.000 0.083 0.000 0.852 155 D CB -0.107 40.739 40.800 0.078 0.000 0.947 155 D HN 0.425 nan 8.370 nan 0.000 0.494 159 C N 0.817 120.067 119.300 -0.084 0.000 2.468 159 C HA 0.202 4.662 4.460 0.001 0.000 0.277 159 C C 2.027 176.689 174.990 -0.548 0.000 1.400 159 C CA 0.558 59.348 59.018 -0.379 0.000 1.770 159 C CB -1.937 25.592 27.740 -0.351 0.000 1.905 159 C HN 0.416 nan 8.230 nan 0.000 0.519 160 F N 1.677 121.552 119.950 -0.125 0.000 2.727 160 F HA 0.255 4.782 4.527 0.000 0.000 0.302 160 F C 2.331 178.025 175.800 -0.178 0.000 1.097 160 F CA 0.419 58.331 58.000 -0.147 0.000 1.330 160 F CB -0.195 38.719 39.000 -0.142 0.000 1.084 160 F HN 0.173 nan 8.300 nan 0.000 0.578 161 S N -0.947 114.705 115.700 -0.080 0.000 2.591 161 S HA 0.027 4.497 4.470 0.001 0.000 0.235 161 S C 2.089 176.637 174.600 -0.087 0.000 1.074 161 S CA 0.333 58.483 58.200 -0.083 0.000 0.925 161 S CB -0.193 62.936 63.200 -0.119 0.000 0.818 161 S HN 0.057 nan 8.310 nan 0.000 0.535 162 V N 4.514 124.275 119.914 -0.256 0.000 2.427 162 V HA -0.176 3.944 4.120 0.001 0.000 0.248 162 V C 2.460 178.535 176.094 -0.032 0.000 1.051 162 V CA 1.960 64.148 62.300 -0.187 0.000 1.048 162 V CB -0.850 30.625 31.823 -0.581 0.000 0.666 162 V HN 0.605 nan 8.190 nan 0.000 0.456 163 D N 0.861 121.194 120.400 -0.112 0.000 2.106 163 D HA -0.251 4.390 4.640 0.001 0.000 0.191 163 D C 1.991 178.340 176.300 0.081 0.000 0.997 163 D CA 1.806 55.791 54.000 -0.024 0.000 0.834 163 D CB -0.709 40.053 40.800 -0.063 0.000 0.956 163 D HN 0.430 nan 8.370 nan 0.000 0.448 164 L N 0.305 121.591 121.223 0.104 0.000 2.141 164 L HA -0.010 4.331 4.340 0.001 0.000 0.209 164 L C 2.911 179.987 176.870 0.344 0.000 1.094 164 L CA 1.045 56.024 54.840 0.232 0.000 0.763 164 L CB -0.562 41.600 42.059 0.173 0.000 0.908 164 L HN 0.099 nan 8.230 nan 0.000 0.437 165 A N 0.302 123.302 122.820 0.300 0.000 1.930 165 A HA -0.224 4.097 4.320 0.001 0.000 0.217 165 A C 2.054 179.889 177.584 0.418 0.000 1.175 165 A CA 2.003 54.249 52.037 0.348 0.000 0.627 165 A CB -0.606 18.569 19.000 0.293 0.000 0.815 165 A HN 0.413 nan 8.150 nan 0.000 0.443 166 N N 0.066 118.983 118.700 0.361 0.000 2.188 166 N HA -0.026 4.715 4.740 0.001 0.000 0.184 166 N C 1.766 177.407 175.510 0.218 0.000 1.018 166 N CA 1.501 54.742 53.050 0.319 0.000 0.858 166 N CB -0.322 38.280 38.487 0.191 0.000 0.989 166 N HN 0.359 nan 8.380 nan 0.000 0.426 167 A N 0.061 123.005 122.820 0.206 0.000 1.883 167 A HA -0.137 4.183 4.320 0.001 0.000 0.217 167 A C 2.384 180.051 177.584 0.138 0.000 1.186 167 A CA 1.768 53.917 52.037 0.186 0.000 0.624 167 A CB -1.103 18.070 19.000 0.289 0.000 0.822 167 A HN 0.151 nan 8.150 nan 0.000 0.444 168 V N -0.042 119.970 119.914 0.163 0.000 2.282 168 V HA -0.259 3.862 4.120 0.001 0.000 0.249 168 V C 2.819 179.006 176.094 0.156 0.000 1.057 168 V CA 2.200 64.571 62.300 0.119 0.000 1.032 168 V CB -1.531 30.414 31.823 0.202 0.000 0.645 168 V HN 0.655 nan 8.190 nan 0.000 0.447 169 G N -0.493 108.473 108.800 0.277 0.000 2.446 169 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 169 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 169 G C 1.675 176.535 174.900 -0.066 0.000 1.168 169 G CA 1.089 46.261 45.100 0.121 0.000 0.771 169 G HN 0.489 nan 8.290 nan 0.000 0.551 170 K N 0.043 120.427 120.400 -0.027 0.000 2.025 170 K HA -0.005 4.315 4.320 0.001 0.000 0.207 170 K C 2.589 179.173 176.600 -0.027 0.000 1.049 170 K CA 1.226 57.483 56.287 -0.049 0.000 0.933 170 K CB -0.038 32.448 32.500 -0.025 0.000 0.714 170 K HN 0.046 nan 8.250 nan 0.000 0.438 171 K N 0.136 120.534 120.400 -0.003 0.000 2.076 171 K HA -0.009 4.311 4.320 0.001 0.000 0.204 171 K C 1.937 178.529 176.600 -0.013 0.000 1.051 171 K CA 0.872 57.154 56.287 -0.008 0.000 0.949 171 K CB -0.094 32.398 32.500 -0.012 0.000 0.726 171 K HN -0.065 nan 8.250 nan 0.000 0.443 172 V N 0.014 119.923 119.914 -0.007 0.000 2.795 172 V HA 0.074 4.195 4.120 0.001 0.000 0.243 172 V C 1.591 177.688 176.094 0.006 0.000 1.069 172 V CA 0.875 63.176 62.300 0.001 0.000 1.089 172 V CB -0.125 31.703 31.823 0.009 0.000 0.756 172 V HN 0.100 nan 8.190 nan 0.000 0.471 173 L N -0.201 121.022 121.223 0.001 0.000 2.664 173 L HA 0.372 4.712 4.340 0.001 0.000 0.233 173 L C 0.942 177.773 176.870 -0.064 0.000 1.113 173 L CA 0.079 54.912 54.840 -0.012 0.000 0.896 173 L CB -0.179 41.892 42.059 0.021 0.000 1.163 173 L HN 0.422 nan 8.230 nan 0.000 0.497 174 N N 1.668 120.322 118.700 -0.077 0.000 2.725 174 N HA -0.226 4.515 4.740 0.001 0.000 0.251 174 N C -0.810 174.598 175.510 -0.170 0.000 1.031 174 N CA 0.631 53.621 53.050 -0.099 0.000 0.720 174 N CB -1.101 37.346 38.487 -0.066 0.000 0.930 174 N HN 0.404 nan 8.380 nan 0.000 0.543 175 I N -0.219 120.179 120.570 -0.287 0.000 2.499 175 I HA 0.193 4.363 4.170 0.001 0.000 0.288 175 I C -0.318 175.443 176.117 -0.594 0.000 1.048 175 I CA -0.895 60.114 61.300 -0.486 0.000 1.062 175 I CB 1.714 39.225 38.000 -0.815 0.000 1.238 175 I HN -0.020 nan 8.210 nan 0.000 0.426 176 D N 6.026 126.176 120.400 -0.416 0.000 2.456 176 D HA 0.211 4.852 4.640 0.001 0.000 0.219 176 D C 0.647 176.748 176.300 -0.332 0.000 1.126 176 D CA -0.161 53.654 54.000 -0.309 0.000 0.890 176 D CB 0.565 41.274 40.800 -0.151 0.000 1.025 176 D HN 0.269 nan 8.370 nan 0.000 0.511 177 F N 2.004 121.808 119.950 -0.244 0.000 2.234 177 F HA -0.057 4.471 4.527 0.001 0.000 0.299 177 F C 2.175 177.812 175.800 -0.271 0.000 1.087 177 F CA 0.573 58.307 58.000 -0.443 0.000 1.340 177 F CB -0.181 38.119 39.000 -1.166 0.000 1.031 177 F HN 0.370 nan 8.300 nan 0.000 0.500 178 L N -0.784 120.441 121.223 0.004 0.000 2.418 178 L HA 0.023 4.363 4.340 0.001 0.000 0.218 178 L C 2.547 179.454 176.870 0.061 0.000 1.125 178 L CA 0.526 55.406 54.840 0.066 0.000 0.835 178 L CB -0.758 41.323 42.059 0.037 0.000 0.953 178 L HN 0.116 nan 8.230 nan 0.000 0.454 179 A N 0.824 123.648 122.820 0.007 0.000 1.978 179 A HA -0.225 4.095 4.320 0.001 0.000 0.220 179 A C 1.576 179.171 177.584 0.018 0.000 1.170 179 A CA 2.050 54.085 52.037 -0.004 0.000 0.636 179 A CB -0.378 18.596 19.000 -0.042 0.000 0.810 179 A HN 0.584 nan 8.150 nan 0.000 0.448 180 D N -3.251 117.171 120.400 0.036 0.000 2.501 180 D HA 0.155 4.796 4.640 0.001 0.000 0.226 180 D C -0.354 176.001 176.300 0.092 0.000 1.198 180 D CA -0.453 53.568 54.000 0.035 0.000 0.830 180 D CB -0.172 40.624 40.800 -0.007 0.000 1.014 180 D HN 0.138 nan 8.370 nan 0.000 0.496 181 F N 2.007 121.935 119.950 -0.037 0.000 2.523 181 F HA 0.378 4.905 4.527 0.001 0.000 0.322 181 F C -1.965 173.782 175.800 -0.087 0.000 1.361 181 F CA -2.879 55.091 58.000 -0.051 0.000 1.151 181 F CB 1.405 40.404 39.000 -0.000 0.000 1.391 181 F HN -0.213 nan 8.300 nan 0.000 0.566 182 P HA -0.209 nan 4.420 nan 0.000 0.218 182 P C 1.021 178.291 177.300 -0.051 0.000 1.148 182 P CA 1.366 64.491 63.100 0.041 0.000 0.822 182 P CB 0.416 32.134 31.700 0.030 0.000 0.784 183 Q N 0.284 120.030 119.800 -0.089 0.000 2.096 183 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 183 Q C 2.419 178.065 176.000 -0.591 0.000 0.982 183 Q CA 2.275 57.875 55.803 -0.337 0.000 0.850 183 Q CB -1.217 27.157 28.738 -0.606 0.000 0.901 183 Q HN 0.254 nan 8.270 nan 0.000 0.422 184 A N 0.604 122.897 122.820 -0.878 0.000 1.898 184 A HA -0.127 4.193 4.320 0.001 0.000 0.214 184 A C 1.980 179.493 177.584 -0.118 0.000 1.183 184 A CA 1.286 52.917 52.037 -0.677 0.000 0.622 184 A CB -0.381 17.857 19.000 -1.270 0.000 0.824 184 A HN 0.247 nan 8.150 nan 0.000 0.444 185 K N 0.001 120.322 120.400 -0.132 0.000 2.063 185 K HA -0.122 4.199 4.320 0.001 0.000 0.208 185 K C 2.087 178.679 176.600 -0.014 0.000 1.048 185 K CA 1.338 57.607 56.287 -0.029 0.000 0.928 185 K CB -0.315 32.174 32.500 -0.018 0.000 0.713 185 K HN 0.347 nan 8.250 nan 0.000 0.442 186 A N 1.172 123.964 122.820 -0.047 0.000 1.898 186 A HA -0.128 4.192 4.320 0.001 0.000 0.216 186 A C 2.026 179.587 177.584 -0.038 0.000 1.181 186 A CA 1.218 53.229 52.037 -0.042 0.000 0.620 186 A CB -0.555 18.411 19.000 -0.056 0.000 0.819 186 A HN 0.389 nan 8.150 nan 0.000 0.442 187 L N -0.821 120.381 121.223 -0.035 0.000 2.056 187 L HA -0.067 4.274 4.340 0.001 0.000 0.207 187 L C 2.197 179.133 176.870 0.110 0.000 1.078 187 L CA 1.801 56.616 54.840 -0.041 0.000 0.749 187 L CB -0.604 41.369 42.059 -0.143 0.000 0.901 187 L HN 0.334 nan 8.230 nan 0.000 0.433 188 L N -0.580 120.786 121.223 0.239 0.000 2.083 188 L HA -0.208 4.132 4.340 0.001 0.000 0.209 188 L C 2.556 179.458 176.870 0.054 0.000 1.083 188 L CA 1.792 56.748 54.840 0.193 0.000 0.752 188 L CB -0.856 41.266 42.059 0.104 0.000 0.899 188 L HN 0.472 nan 8.230 nan 0.000 0.433 189 Q N 0.007 119.823 119.800 0.026 0.000 2.079 189 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 189 Q C 1.417 177.414 176.000 -0.005 0.000 0.974 189 Q CA 0.983 56.787 55.803 0.002 0.000 0.840 189 Q CB -0.349 28.385 28.738 -0.006 0.000 0.898 189 Q HN 0.573 nan 8.270 nan 0.000 0.430 193 E N 1.353 121.558 120.200 0.008 0.000 2.479 193 E HA 0.077 4.427 4.350 0.001 0.000 0.193 193 E C 0.659 177.266 176.600 0.011 0.000 1.049 193 E CA -0.378 56.026 56.400 0.008 0.000 0.870 193 E CB 0.138 29.841 29.700 0.004 0.000 0.944 193 E HN 0.454 nan 8.360 nan 0.000 0.492 194 N N 2.890 121.606 118.700 0.027 0.000 2.412 194 N HA -0.038 4.703 4.740 0.001 0.000 0.254 194 N C -1.515 173.989 175.510 -0.010 0.000 1.232 194 N CA -0.775 52.296 53.050 0.035 0.000 0.880 194 N CB 1.341 39.878 38.487 0.084 0.000 1.076 194 N HN -0.145 nan 8.380 nan 0.000 0.458 195 P HA -0.038 nan 4.420 nan 0.000 0.226 195 P C 0.030 177.178 177.300 -0.253 0.000 1.153 195 P CA 1.130 64.110 63.100 -0.200 0.000 0.777 195 P CB 0.107 31.633 31.700 -0.291 0.000 0.794 199 R N 1.124 121.677 120.500 0.088 0.000 2.073 199 R HA 0.079 4.419 4.340 0.001 0.000 0.234 199 R C 1.872 178.230 176.300 0.097 0.000 1.134 199 R CA 1.866 58.021 56.100 0.092 0.000 0.952 199 R CB -1.125 29.244 30.300 0.116 0.000 0.850 199 R HN 0.310 nan 8.270 nan 0.000 0.433 200 I N 0.208 120.850 120.570 0.120 0.000 2.163 200 I HA -0.300 3.870 4.170 0.001 0.000 0.243 200 I C 2.046 178.215 176.117 0.086 0.000 1.085 200 I CA 1.426 62.792 61.300 0.109 0.000 1.347 200 I CB -0.219 37.873 38.000 0.153 0.000 1.044 200 I HN 0.170 nan 8.210 nan 0.000 0.408 201 L N 0.016 121.294 121.223 0.092 0.000 2.156 201 L HA -0.096 4.245 4.340 0.001 0.000 0.208 201 L C 2.731 179.630 176.870 0.049 0.000 1.095 201 L CA 0.932 55.812 54.840 0.067 0.000 0.770 201 L CB -0.634 41.464 42.059 0.065 0.000 0.914 201 L HN 0.213 nan 8.230 nan 0.000 0.439 202 A N -0.145 122.706 122.820 0.052 0.000 1.929 202 A HA -0.186 4.134 4.320 0.001 0.000 0.216 202 A C 1.877 179.489 177.584 0.046 0.000 1.176 202 A CA 1.660 53.723 52.037 0.043 0.000 0.628 202 A CB -0.371 18.654 19.000 0.041 0.000 0.816 202 A HN 0.288 nan 8.150 nan 0.000 0.444 203 D N -0.315 120.117 120.400 0.055 0.000 2.117 203 D HA -0.141 4.499 4.640 0.001 0.000 0.197 203 D C 1.890 178.222 176.300 0.054 0.000 0.987 203 D CA 1.520 55.556 54.000 0.060 0.000 0.829 203 D CB -0.227 40.622 40.800 0.081 0.000 0.961 203 D HN 0.585 nan 8.370 nan 0.000 0.460 204 K N 0.853 121.277 120.400 0.041 0.000 2.009 204 K HA -0.228 4.092 4.320 0.001 0.000 0.210 204 K C 2.018 178.638 176.600 0.034 0.000 1.049 204 K CA 1.651 57.950 56.287 0.019 0.000 0.929 204 K CB -0.047 32.447 32.500 -0.010 0.000 0.714 204 K HN 0.068 nan 8.250 nan 0.000 0.440 205 E N -0.281 119.939 120.200 0.033 0.000 2.110 205 E HA -0.194 4.156 4.350 0.001 0.000 0.193 205 E C 1.714 178.345 176.600 0.051 0.000 0.988 205 E CA 1.092 57.514 56.400 0.038 0.000 0.804 205 E CB -0.163 29.555 29.700 0.030 0.000 0.745 205 E HN 0.464 nan 8.360 nan 0.000 0.458 206 A N 0.818 123.669 122.820 0.051 0.000 2.015 206 A HA -0.069 4.252 4.320 0.001 0.000 0.219 206 A C 1.614 179.242 177.584 0.072 0.000 1.163 206 A CA 1.072 53.141 52.037 0.054 0.000 0.646 206 A CB -0.399 18.629 19.000 0.047 0.000 0.806 206 A HN 0.417 nan 8.150 nan 0.000 0.448 210 A N 0.028 122.913 122.820 0.108 0.000 1.929 210 A HA 0.116 4.437 4.320 0.001 0.000 0.216 210 A C 1.091 178.709 177.584 0.056 0.000 1.176 210 A CA 0.723 52.817 52.037 0.094 0.000 0.628 210 A CB -0.731 18.363 19.000 0.158 0.000 0.816 210 A HN 0.238 nan 8.150 nan 0.000 0.444 216 R N 1.581 121.935 120.500 -0.243 0.000 2.170 216 R HA -0.078 4.263 4.340 0.001 0.000 0.242 216 R C 0.814 177.030 176.300 -0.140 0.000 1.145 216 R CA 1.736 57.739 56.100 -0.161 0.000 0.984 216 R CB -0.056 30.171 30.300 -0.122 0.000 0.869 216 R HN 0.526 nan 8.270 nan 0.000 0.455 217 S N 0.000 115.607 115.700 -0.155 0.000 2.498 217 S HA 0.000 4.470 4.470 0.001 0.000 0.327 217 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 217 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517