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 3gzd_1_A DATA FIRST_RESID 31 DATA SEQUENCE KVYMDYNATT PLEPEVIQAM TKAMWEAWGN PSSPYSAGRK AKDIINAARE DATA SEQUENCE SLAKMIGGKP QDIIFTSGGT ESNNLVIHSV VKHFHANQTS XXXXXXXXXX DATA SEQUENCE XXGAKPHFIT SSVEHDSIRL PLEHLVEEQV AAVTFVPVSK VSGQTEVDDI DATA SEQUENCE LAAVRPTTRL VTIMLANNET GIVMPVPEIS QRIKALNQER VAAGLPPILV DATA SEQUENCE HTDAAQALGK QRVDVEDLGV DFLTIVGHKF YGPRIGALYI RGLGEFTPLY DATA SEQUENCE PMLFGGGQER NFRPGTENTP MIAGLGKAAE LVTQNCEAYE AHMRDVRDYL DATA SEQUENCE EERLEAEFGQ KRIHLNSQFP GTQRLPNTCN FSIRGPRLQG HVVLAQCRVL DATA SEQUENCE MASVGAAXHS XXXXQPSPVL LSYGVPFDVA RNALRLSVGR STTRAEVDLV DATA SEQUENCE VQDLKQAVAQ LED 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.654 176.600 0.091 0.000 0.988 31 K CA 0.000 56.327 56.287 0.067 0.000 0.838 31 K CB 0.000 32.536 32.500 0.060 0.000 1.064 32 V N 3.451 123.429 119.914 0.106 0.000 2.444 32 V HA 0.394 4.513 4.120 -0.002 0.000 0.294 32 V C -1.132 175.061 176.094 0.165 0.000 1.022 32 V CA -0.876 61.507 62.300 0.138 0.000 0.850 32 V CB 1.359 33.256 31.823 0.124 0.000 0.992 32 V HN 0.724 nan 8.190 nan 0.000 0.426 33 Y N 5.890 126.213 120.300 0.038 0.000 2.365 33 Y HA 0.557 5.106 4.550 -0.002 0.000 0.340 33 Y C 0.436 176.336 175.900 -0.000 0.000 1.016 33 Y CA -0.579 57.488 58.100 -0.055 0.000 1.196 33 Y CB 1.282 39.628 38.460 -0.189 0.000 1.167 33 Y HN 0.631 nan 8.280 nan 0.000 0.509 34 M N 5.776 125.164 119.600 -0.354 0.000 3.200 34 M HA 0.151 4.630 4.480 -0.002 0.000 0.335 34 M C -0.710 175.321 176.300 -0.449 0.000 1.446 34 M CA 0.060 55.226 55.300 -0.223 0.000 0.691 34 M CB 0.560 33.161 32.600 0.002 0.000 1.409 34 M HN 0.520 nan 8.290 nan 0.000 0.488 35 D N -0.781 118.939 120.400 -1.134 0.000 2.804 35 D HA 0.177 4.816 4.640 -0.002 0.000 0.308 35 D C 0.601 176.595 176.300 -0.509 0.000 1.371 35 D CA -0.053 53.503 54.000 -0.740 0.000 0.823 35 D CB 0.288 40.707 40.800 -0.634 0.000 1.126 35 D HN 0.265 nan 8.370 nan 0.000 0.467 36 Y N -0.064 120.099 120.300 -0.227 0.000 2.421 36 Y HA -0.077 4.472 4.550 -0.002 0.000 0.292 36 Y C 1.926 177.826 175.900 0.000 0.000 1.136 36 Y CA 0.734 58.846 58.100 0.019 0.000 1.255 36 Y CB -0.065 38.434 38.460 0.065 0.000 0.991 36 Y HN 0.094 nan 8.280 nan 0.000 0.552 37 N N -0.236 118.529 118.700 0.110 0.000 2.309 37 N HA -0.107 4.632 4.740 -0.002 0.000 0.182 37 N C 1.850 177.384 175.510 0.040 0.000 1.018 37 N CA 1.079 54.169 53.050 0.066 0.000 0.876 37 N CB -0.332 38.191 38.487 0.059 0.000 0.972 37 N HN 0.386 nan 8.380 nan 0.000 0.434 38 A N -1.255 121.589 122.820 0.040 0.000 1.874 38 A HA 0.124 4.443 4.320 -0.002 0.000 0.214 38 A C 1.137 178.798 177.584 0.129 0.000 1.189 38 A CA 1.211 53.291 52.037 0.072 0.000 0.615 38 A CB 0.028 19.061 19.000 0.054 0.000 0.830 38 A HN 0.253 nan 8.150 nan 0.000 0.443 39 T N -1.938 112.699 114.554 0.138 0.000 2.827 39 T HA 0.476 4.825 4.350 -0.002 0.000 0.328 39 T C -1.209 173.544 174.700 0.088 0.000 1.598 39 T CA 0.076 62.276 62.100 0.167 0.000 1.043 39 T CB 1.137 70.151 68.868 0.243 0.000 1.447 39 T HN 0.603 nan 8.240 nan 0.000 0.491 40 T N 1.964 116.495 114.554 -0.039 0.000 2.888 40 T HA 0.830 5.179 4.350 -0.002 0.000 0.284 40 T C -2.643 171.904 174.700 -0.255 0.000 1.017 40 T CA -1.652 60.312 62.100 -0.227 0.000 1.022 40 T CB 1.491 69.926 68.868 -0.722 0.000 1.013 40 T HN 0.505 nan 8.240 nan 0.000 0.465 41 P HA 0.268 nan 4.420 nan 0.000 0.273 41 P C -0.562 176.722 177.300 -0.027 0.000 1.250 41 P CA -0.651 62.379 63.100 -0.118 0.000 0.793 41 P CB 0.709 32.388 31.700 -0.034 0.000 1.011 42 L N 1.131 122.373 121.223 0.032 0.000 2.326 42 L HA 0.197 4.536 4.340 -0.002 0.000 0.278 42 L C 1.299 178.265 176.870 0.160 0.000 1.092 42 L CA -0.548 54.343 54.840 0.085 0.000 0.810 42 L CB 0.153 42.233 42.059 0.034 0.000 1.153 42 L HN 0.321 nan 8.230 nan 0.000 0.439 43 E N 3.954 124.276 120.200 0.203 0.000 2.413 43 E HA -0.017 4.332 4.350 -0.002 0.000 0.263 43 E C -1.594 175.058 176.600 0.086 0.000 1.015 43 E CA -1.265 55.216 56.400 0.135 0.000 0.916 43 E CB 0.790 30.546 29.700 0.093 0.000 0.947 43 E HN 0.355 nan 8.360 nan 0.000 0.440 44 P HA -0.144 nan 4.420 nan 0.000 0.216 44 P C 0.777 178.108 177.300 0.052 0.000 1.150 44 P CA 1.308 64.440 63.100 0.053 0.000 0.837 44 P CB 0.282 32.008 31.700 0.043 0.000 0.786 45 E N -0.740 119.491 120.200 0.052 0.000 2.153 45 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 45 E C 1.923 178.559 176.600 0.059 0.000 0.988 45 E CA 0.808 57.240 56.400 0.053 0.000 0.811 45 E CB -0.533 29.199 29.700 0.053 0.000 0.746 45 E HN 0.047 nan 8.360 nan 0.000 0.466 46 V N 1.216 121.169 119.914 0.066 0.000 2.307 46 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 46 V C 2.179 178.302 176.094 0.048 0.000 1.045 46 V CA 1.482 63.819 62.300 0.062 0.000 1.024 46 V CB -0.335 31.532 31.823 0.072 0.000 0.651 46 V HN 0.279 nan 8.190 nan 0.000 0.449 47 I N -0.143 120.455 120.570 0.048 0.000 2.226 47 I HA -0.327 3.841 4.170 -0.002 0.000 0.245 47 I C 2.659 178.807 176.117 0.050 0.000 1.100 47 I CA 1.921 63.245 61.300 0.041 0.000 1.374 47 I CB -0.388 37.636 38.000 0.040 0.000 1.057 47 I HN 0.403 nan 8.210 nan 0.000 0.413 48 Q N 1.193 121.026 119.800 0.056 0.000 2.096 48 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 48 Q C 2.302 178.342 176.000 0.067 0.000 0.982 48 Q CA 2.225 58.066 55.803 0.064 0.000 0.850 48 Q CB -0.137 28.634 28.738 0.056 0.000 0.901 48 Q HN 0.537 nan 8.270 nan 0.000 0.422 49 A N 0.524 123.378 122.820 0.057 0.000 1.902 49 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 49 A C 2.075 179.688 177.584 0.047 0.000 1.181 49 A CA 1.719 53.787 52.037 0.053 0.000 0.623 49 A CB -0.529 18.500 19.000 0.047 0.000 0.818 49 A HN 0.505 nan 8.150 nan 0.000 0.443 50 M N -1.101 118.521 119.600 0.037 0.000 2.156 50 M HA -0.096 4.383 4.480 -0.002 0.000 0.264 50 M C 2.215 178.532 176.300 0.029 0.000 1.067 50 M CA 1.844 57.155 55.300 0.018 0.000 1.131 50 M CB -0.776 31.825 32.600 0.002 0.000 1.368 50 M HN 0.407 nan 8.290 nan 0.000 0.416 51 T N 0.732 115.322 114.554 0.059 0.000 2.777 51 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 51 T C 1.869 176.684 174.700 0.191 0.000 1.040 51 T CA 0.979 63.138 62.100 0.098 0.000 1.141 51 T CB -0.109 68.845 68.868 0.143 0.000 0.868 51 T HN 0.309 nan 8.240 nan 0.000 0.444 52 K N 1.318 121.829 120.400 0.184 0.000 2.057 52 K HA 0.019 4.338 4.320 -0.002 0.000 0.207 52 K C 2.663 179.376 176.600 0.188 0.000 1.049 52 K CA 1.228 57.643 56.287 0.213 0.000 0.931 52 K CB -0.374 32.207 32.500 0.135 0.000 0.714 52 K HN 0.312 nan 8.250 nan 0.000 0.440 53 A N 1.542 124.430 122.820 0.112 0.000 1.933 53 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 53 A C 2.206 179.845 177.584 0.091 0.000 1.175 53 A CA 1.456 53.544 52.037 0.085 0.000 0.628 53 A CB -0.449 18.573 19.000 0.036 0.000 0.814 53 A HN 0.186 nan 8.150 nan 0.000 0.444 54 M N -2.020 117.597 119.600 0.028 0.000 2.082 54 M HA -0.243 4.236 4.480 -0.002 0.000 0.258 54 M C 2.215 178.495 176.300 -0.034 0.000 1.071 54 M CA 2.025 57.272 55.300 -0.087 0.000 1.103 54 M CB -0.523 31.907 32.600 -0.282 0.000 1.307 54 M HN 0.665 nan 8.290 nan 0.000 0.409 55 W N 0.282 121.636 121.300 0.088 0.000 2.381 55 W HA -0.132 4.527 4.660 -0.002 0.000 0.301 55 W C 2.188 178.835 176.519 0.214 0.000 1.205 55 W CA 0.947 58.353 57.345 0.101 0.000 1.285 55 W CB -0.148 29.347 29.460 0.059 0.000 1.133 55 W HN 0.255 nan 8.180 nan 0.000 0.521 56 E N -1.111 119.326 120.200 0.396 0.000 2.431 56 E HA 0.194 4.543 4.350 -0.002 0.000 0.200 56 E C 0.938 177.658 176.600 0.199 0.000 0.995 56 E CA 0.331 56.912 56.400 0.302 0.000 0.915 56 E CB 0.470 30.286 29.700 0.193 0.000 0.930 56 E HN 0.069 nan 8.360 nan 0.000 0.496 57 A N 1.221 124.142 122.820 0.168 0.000 2.956 57 A HA 0.117 4.436 4.320 -0.002 0.000 0.294 57 A C 0.430 178.016 177.584 0.004 0.000 0.993 57 A CA -0.742 51.304 52.037 0.016 0.000 1.032 57 A CB -0.680 18.335 19.000 0.026 0.000 1.129 57 A HN 0.453 nan 8.150 nan 0.000 0.505 58 W N -0.625 120.691 121.300 0.026 0.000 3.197 58 W HA 0.316 4.975 4.660 -0.002 0.000 0.274 58 W C 0.290 176.816 176.519 0.012 0.000 1.297 58 W CA 0.130 57.478 57.345 0.005 0.000 1.662 58 W CB -0.704 28.756 29.460 -0.000 0.000 1.106 58 W HN 0.397 nan 8.180 nan 0.000 0.663 59 G N 2.277 110.731 108.800 -0.577 0.000 2.539 59 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.258 59 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.258 59 G C -0.185 174.614 174.900 -0.169 0.000 1.202 59 G CA -0.686 44.083 45.100 -0.551 0.000 0.851 59 G HN 0.034 nan 8.290 nan 0.000 0.556 60 N N 1.165 119.816 118.700 -0.081 0.000 2.411 60 N HA 0.032 4.771 4.740 -0.002 0.000 0.265 60 N C -1.425 174.059 175.510 -0.045 0.000 1.266 60 N CA -1.108 51.928 53.050 -0.022 0.000 0.889 60 N CB 1.535 40.031 38.487 0.014 0.000 1.069 60 N HN 0.016 nan 8.380 nan 0.000 0.476 61 P HA -0.029 nan 4.420 nan 0.000 0.223 61 P C 0.618 177.901 177.300 -0.028 0.000 1.144 61 P CA 0.955 64.034 63.100 -0.034 0.000 0.783 61 P CB 0.287 31.977 31.700 -0.016 0.000 0.771 62 S N -1.460 114.229 115.700 -0.019 0.000 2.607 62 S HA 0.031 4.500 4.470 -0.002 0.000 0.224 62 S C 0.986 175.564 174.600 -0.038 0.000 0.969 62 S CA 0.193 58.382 58.200 -0.019 0.000 0.927 62 S CB -0.515 62.682 63.200 -0.004 0.000 0.772 62 S HN 0.190 nan 8.310 nan 0.000 0.533 63 S N 1.760 117.429 115.700 -0.053 0.000 2.638 63 S HA 0.472 4.940 4.470 -0.002 0.000 0.298 63 S C -2.419 172.082 174.600 -0.166 0.000 1.111 63 S CA -1.615 56.533 58.200 -0.086 0.000 1.027 63 S CB 1.604 64.801 63.200 -0.006 0.000 1.064 63 S HN 0.001 nan 8.310 nan 0.000 0.525 64 P HA 0.227 nan 4.420 nan 0.000 0.268 64 P C -0.795 176.257 177.300 -0.413 0.000 1.329 64 P CA -0.082 62.793 63.100 -0.375 0.000 0.899 64 P CB -0.299 31.141 31.700 -0.433 0.000 1.378 65 Y N -0.577 119.680 120.300 -0.073 0.000 2.354 65 Y HA 0.242 4.791 4.550 -0.001 0.000 0.322 65 Y C 2.391 178.225 175.900 -0.111 0.000 1.253 65 Y CA -0.366 57.686 58.100 -0.081 0.000 1.272 65 Y CB 0.598 39.004 38.460 -0.090 0.000 1.255 65 Y HN -0.224 nan 8.280 nan 0.000 0.500 66 S N 1.650 117.404 115.700 0.091 0.000 2.390 66 S HA -0.370 4.099 4.470 -0.002 0.000 0.234 66 S C 2.158 176.707 174.600 -0.085 0.000 1.063 66 S CA 2.207 60.411 58.200 0.006 0.000 1.108 66 S CB -0.612 62.606 63.200 0.030 0.000 0.975 66 S HN 0.867 nan 8.310 nan 0.000 0.442 67 A N 0.365 123.063 122.820 -0.202 0.000 1.908 67 A HA 0.089 4.407 4.320 -0.002 0.000 0.218 67 A C 2.356 179.699 177.584 -0.400 0.000 1.181 67 A CA 1.990 53.732 52.037 -0.491 0.000 0.627 67 A CB -1.484 16.769 19.000 -1.245 0.000 0.818 67 A HN 0.687 nan 8.150 nan 0.000 0.445 68 G N -1.388 107.245 108.800 -0.279 0.000 2.426 68 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.214 68 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.214 68 G C 1.677 176.511 174.900 -0.109 0.000 1.156 68 G CA 0.765 45.760 45.100 -0.176 0.000 0.802 68 G HN 0.426 nan 8.290 nan 0.000 0.534 69 R N 0.641 121.087 120.500 -0.090 0.000 2.081 69 R HA 0.086 4.425 4.340 -0.002 0.000 0.235 69 R C 2.524 178.795 176.300 -0.048 0.000 1.131 69 R CA 1.216 57.279 56.100 -0.062 0.000 0.960 69 R CB -0.285 29.984 30.300 -0.052 0.000 0.856 69 R HN 0.274 nan 8.270 nan 0.000 0.436 70 K N -0.620 119.746 120.400 -0.056 0.000 2.063 70 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 70 K C 1.999 178.579 176.600 -0.035 0.000 1.048 70 K CA 1.508 57.773 56.287 -0.037 0.000 0.928 70 K CB -0.194 32.285 32.500 -0.036 0.000 0.713 70 K HN 0.214 nan 8.250 nan 0.000 0.442 71 A N 1.623 124.407 122.820 -0.060 0.000 1.877 71 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 71 A C 2.048 179.615 177.584 -0.029 0.000 1.186 71 A CA 1.879 53.888 52.037 -0.048 0.000 0.620 71 A CB -0.413 18.547 19.000 -0.067 0.000 0.822 71 A HN 0.177 nan 8.150 nan 0.000 0.443 72 K N -0.047 120.336 120.400 -0.028 0.000 2.063 72 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 72 K C 1.417 178.022 176.600 0.009 0.000 1.048 72 K CA 1.997 58.281 56.287 -0.006 0.000 0.928 72 K CB -0.309 32.184 32.500 -0.011 0.000 0.713 72 K HN 0.406 nan 8.250 nan 0.000 0.442 73 D N 0.163 120.565 120.400 0.002 0.000 2.123 73 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 73 D C 1.849 178.163 176.300 0.023 0.000 0.992 73 D CA 1.178 55.187 54.000 0.014 0.000 0.833 73 D CB -0.089 40.717 40.800 0.009 0.000 0.954 73 D HN 0.264 nan 8.370 nan 0.000 0.455 74 I N 0.347 120.925 120.570 0.012 0.000 2.179 74 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 74 I C 2.208 178.336 176.117 0.018 0.000 1.088 74 I CA 0.792 62.099 61.300 0.012 0.000 1.357 74 I CB -0.013 37.984 38.000 -0.005 0.000 1.051 74 I HN -0.020 nan 8.210 nan 0.000 0.409 75 I N 0.464 121.040 120.570 0.010 0.000 2.252 75 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 75 I C 2.144 178.351 176.117 0.149 0.000 1.102 75 I CA 1.145 62.465 61.300 0.034 0.000 1.385 75 I CB -0.554 37.461 38.000 0.025 0.000 1.064 75 I HN 0.286 nan 8.210 nan 0.000 0.414 76 N N 1.210 119.975 118.700 0.108 0.000 2.120 76 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 76 N C 1.914 177.491 175.510 0.111 0.000 1.024 76 N CA 1.711 54.827 53.050 0.110 0.000 0.852 76 N CB -0.436 38.092 38.487 0.068 0.000 1.003 76 N HN 0.361 nan 8.380 nan 0.000 0.424 77 A N 0.939 123.813 122.820 0.090 0.000 1.902 77 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 77 A C 2.364 180.020 177.584 0.120 0.000 1.181 77 A CA 1.950 54.038 52.037 0.085 0.000 0.623 77 A CB -0.908 18.129 19.000 0.062 0.000 0.818 77 A HN 0.312 nan 8.150 nan 0.000 0.443 78 A N -0.432 122.478 122.820 0.149 0.000 1.908 78 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 78 A C 2.263 180.050 177.584 0.338 0.000 1.181 78 A CA 1.811 53.980 52.037 0.221 0.000 0.627 78 A CB -0.511 18.586 19.000 0.161 0.000 0.818 78 A HN 0.545 nan 8.150 nan 0.000 0.445 79 R N -0.275 120.447 120.500 0.370 0.000 2.081 79 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 79 R C 2.071 178.430 176.300 0.099 0.000 1.131 79 R CA 1.710 57.929 56.100 0.199 0.000 0.960 79 R CB -0.251 30.129 30.300 0.133 0.000 0.856 79 R HN 0.713 nan 8.270 nan 0.000 0.436 80 E N -0.395 119.866 120.200 0.100 0.000 2.077 80 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 80 E C 2.043 178.681 176.600 0.064 0.000 0.989 80 E CA 1.604 58.043 56.400 0.065 0.000 0.800 80 E CB 0.005 29.739 29.700 0.057 0.000 0.746 80 E HN 0.253 nan 8.360 nan 0.000 0.452 81 S N 0.868 116.622 115.700 0.090 0.000 2.356 81 S HA -0.125 4.344 4.470 -0.002 0.000 0.223 81 S C 1.881 176.528 174.600 0.078 0.000 1.032 81 S CA 0.680 58.931 58.200 0.086 0.000 1.005 81 S CB -0.123 63.145 63.200 0.114 0.000 0.867 81 S HN 0.156 nan 8.310 nan 0.000 0.449 82 L N 1.445 122.732 121.223 0.107 0.000 2.012 82 L HA -0.107 4.231 4.340 -0.002 0.000 0.210 82 L C 2.796 179.677 176.870 0.018 0.000 1.073 82 L CA 2.017 56.906 54.840 0.081 0.000 0.748 82 L CB -1.884 40.235 42.059 0.100 0.000 0.891 82 L HN 0.327 nan 8.230 nan 0.000 0.431 83 A N -0.234 122.596 122.820 0.016 0.000 1.917 83 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 83 A C 2.362 179.932 177.584 -0.024 0.000 1.182 83 A CA 1.892 53.928 52.037 -0.001 0.000 0.633 83 A CB -0.426 18.583 19.000 0.014 0.000 0.819 83 A HN 0.378 nan 8.150 nan 0.000 0.448 84 K N -1.160 119.235 120.400 -0.009 0.000 2.097 84 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 84 K C 2.147 178.722 176.600 -0.042 0.000 1.049 84 K CA 1.520 57.795 56.287 -0.020 0.000 0.933 84 K CB -0.272 32.227 32.500 -0.002 0.000 0.717 84 K HN 0.673 nan 8.250 nan 0.000 0.442 85 M N 1.316 120.890 119.600 -0.043 0.000 2.213 85 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 85 M C 1.607 177.840 176.300 -0.113 0.000 1.062 85 M CA 1.692 56.946 55.300 -0.077 0.000 1.105 85 M CB 0.002 32.543 32.600 -0.098 0.000 1.385 85 M HN 0.181 nan 8.290 nan 0.000 0.417 86 I N -3.593 116.902 120.570 -0.125 0.000 3.941 86 I HA 0.472 4.641 4.170 -0.002 0.000 0.335 86 I C 0.906 176.911 176.117 -0.186 0.000 1.402 86 I CA 0.266 61.460 61.300 -0.175 0.000 1.112 86 I CB -0.290 37.571 38.000 -0.231 0.000 1.043 86 I HN 0.418 nan 8.210 nan 0.000 0.395 87 G N 1.211 109.934 108.800 -0.128 0.000 2.198 87 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.260 87 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.260 87 G C 0.353 175.188 174.900 -0.109 0.000 1.025 87 G CA 0.050 45.085 45.100 -0.109 0.000 0.769 87 G HN 0.876 nan 8.290 nan 0.000 0.507 88 G N -1.163 107.578 108.800 -0.098 0.000 2.938 88 G HA2 0.743 4.702 3.960 -0.002 0.000 0.258 88 G HA3 0.743 4.702 3.960 -0.002 0.000 0.258 88 G C -0.451 174.457 174.900 0.014 0.000 1.356 88 G CA -0.791 44.293 45.100 -0.028 0.000 1.052 88 G HN 0.364 nan 8.290 nan 0.000 0.550 89 K N 0.296 120.729 120.400 0.055 0.000 2.208 89 K HA 0.435 4.754 4.320 -0.002 0.000 0.247 89 K C -1.719 174.900 176.600 0.031 0.000 0.953 89 K CA -1.811 54.495 56.287 0.031 0.000 0.837 89 K CB 2.753 35.266 32.500 0.021 0.000 1.131 89 K HN 0.097 nan 8.250 nan 0.000 0.431 90 P HA -0.121 nan 4.420 nan 0.000 0.223 90 P C 0.378 177.669 177.300 -0.014 0.000 1.151 90 P CA 1.071 64.174 63.100 0.005 0.000 0.787 90 P CB 0.437 32.148 31.700 0.019 0.000 0.788 91 Q N 0.121 119.918 119.800 -0.005 0.000 2.297 91 Q HA -0.132 4.207 4.340 -0.002 0.000 0.208 91 Q C 1.223 177.184 176.000 -0.065 0.000 0.981 91 Q CA 1.324 57.117 55.803 -0.017 0.000 0.876 91 Q CB -0.869 27.869 28.738 -0.000 0.000 0.921 91 Q HN 0.294 nan 8.270 nan 0.000 0.446 92 D N -1.054 119.306 120.400 -0.067 0.000 2.340 92 D HA 0.087 4.726 4.640 -0.002 0.000 0.217 92 D C -0.247 175.973 176.300 -0.134 0.000 1.081 92 D CA 0.162 54.072 54.000 -0.149 0.000 0.842 92 D CB 0.537 41.255 40.800 -0.135 0.000 0.934 92 D HN 0.133 nan 8.370 nan 0.000 0.511 93 I N 1.973 122.478 120.570 -0.108 0.000 2.474 93 I HA 0.371 4.540 4.170 -0.002 0.000 0.294 93 I C 0.272 176.241 176.117 -0.246 0.000 1.005 93 I CA -1.007 60.202 61.300 -0.152 0.000 1.113 93 I CB 1.719 39.611 38.000 -0.179 0.000 1.289 93 I HN -0.144 nan 8.210 nan 0.000 0.436 94 I N 1.742 122.167 120.570 -0.242 0.000 2.569 94 I HA 0.566 4.735 4.170 -0.002 0.000 0.296 94 I C -1.093 174.870 176.117 -0.257 0.000 1.028 94 I CA -0.676 60.493 61.300 -0.219 0.000 1.082 94 I CB 1.980 39.940 38.000 -0.067 0.000 1.264 94 I HN 0.163 nan 8.210 nan 0.000 0.429 95 F N 3.108 123.096 119.950 0.063 0.000 2.399 95 F HA 0.546 5.072 4.527 -0.002 0.000 0.342 95 F C 1.106 176.938 175.800 0.053 0.000 1.106 95 F CA 0.113 58.150 58.000 0.062 0.000 1.196 95 F CB 1.685 40.718 39.000 0.055 0.000 1.163 95 F HN 0.718 nan 8.300 nan 0.000 0.547 96 T N -2.607 112.097 114.554 0.250 0.000 2.838 96 T HA 0.268 4.617 4.350 -0.002 0.000 0.292 96 T C 0.659 175.433 174.700 0.124 0.000 1.113 96 T CA -0.219 61.968 62.100 0.146 0.000 1.008 96 T CB 1.291 70.220 68.868 0.101 0.000 1.259 96 T HN 0.502 nan 8.240 nan 0.000 0.520 97 S N -0.738 115.007 115.700 0.075 0.000 2.555 97 S HA 0.489 4.958 4.470 -0.002 0.000 0.230 97 S C 1.173 175.803 174.600 0.050 0.000 0.978 97 S CA 0.401 58.631 58.200 0.049 0.000 0.934 97 S CB -0.937 62.278 63.200 0.026 0.000 0.766 97 S HN 1.801 nan 8.310 nan 0.000 0.533 98 G N -0.863 107.979 108.800 0.070 0.000 2.343 98 G HA2 0.401 4.360 3.960 -0.002 0.000 0.289 98 G HA3 0.401 4.360 3.960 -0.002 0.000 0.289 98 G C 0.368 175.317 174.900 0.080 0.000 1.295 98 G CA -0.222 44.925 45.100 0.078 0.000 0.869 98 G HN 0.415 nan 8.290 nan 0.000 0.522 99 G N -0.984 107.864 108.800 0.080 0.000 2.422 99 G HA2 0.110 4.069 3.960 -0.002 0.000 0.218 99 G HA3 0.110 4.069 3.960 -0.002 0.000 0.218 99 G C 1.706 176.635 174.900 0.048 0.000 1.140 99 G CA 2.506 47.639 45.100 0.056 0.000 0.775 99 G HN 0.902 nan 8.290 nan 0.000 0.545 100 T N 0.373 114.960 114.554 0.055 0.000 2.708 100 T HA -0.110 4.238 4.350 -0.002 0.000 0.266 100 T C 2.095 176.816 174.700 0.036 0.000 1.037 100 T CA 1.519 63.656 62.100 0.062 0.000 1.146 100 T CB -0.168 68.743 68.868 0.071 0.000 0.865 100 T HN 0.523 nan 8.240 nan 0.000 0.435 101 E N 0.600 120.817 120.200 0.029 0.000 2.051 101 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 101 E C 2.413 179.018 176.600 0.008 0.000 0.991 101 E CA 1.260 57.667 56.400 0.012 0.000 0.799 101 E CB -0.089 29.622 29.700 0.017 0.000 0.748 101 E HN 0.318 nan 8.360 nan 0.000 0.449 102 S N 0.886 116.604 115.700 0.030 0.000 2.353 102 S HA -0.160 4.309 4.470 -0.002 0.000 0.222 102 S C 1.706 176.292 174.600 -0.024 0.000 1.035 102 S CA 1.309 59.526 58.200 0.028 0.000 1.025 102 S CB -0.395 62.853 63.200 0.079 0.000 0.902 102 S HN 0.327 nan 8.310 nan 0.000 0.440 103 N N 1.865 120.565 118.700 -0.000 0.000 2.120 103 N HA -0.023 4.715 4.740 -0.002 0.000 0.188 103 N C 1.478 176.931 175.510 -0.095 0.000 1.024 103 N CA 0.881 53.902 53.050 -0.048 0.000 0.852 103 N CB -0.747 37.773 38.487 0.055 0.000 1.003 103 N HN 0.446 nan 8.380 nan 0.000 0.424 104 N N 0.652 119.326 118.700 -0.043 0.000 2.166 104 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 104 N C 1.718 177.206 175.510 -0.038 0.000 1.019 104 N CA 0.596 53.620 53.050 -0.042 0.000 0.856 104 N CB -0.110 38.359 38.487 -0.030 0.000 0.993 104 N HN 0.127 nan 8.380 nan 0.000 0.426 105 L N 1.392 122.584 121.223 -0.050 0.000 2.056 105 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 105 L C 2.134 178.967 176.870 -0.062 0.000 1.078 105 L CA 1.217 56.046 54.840 -0.018 0.000 0.749 105 L CB -0.587 41.461 42.059 -0.019 0.000 0.901 105 L HN -0.139 nan 8.230 nan 0.000 0.433 106 V N 0.056 119.823 119.914 -0.246 0.000 2.287 106 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 106 V C 2.525 178.438 176.094 -0.302 0.000 1.053 106 V CA 2.403 64.388 62.300 -0.525 0.000 1.027 106 V CB -0.511 30.790 31.823 -0.869 0.000 0.646 106 V HN 0.443 nan 8.190 nan 0.000 0.447 107 I N -0.536 119.927 120.570 -0.178 0.000 2.179 107 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 107 I C 2.538 178.677 176.117 0.037 0.000 1.088 107 I CA 2.135 63.401 61.300 -0.056 0.000 1.357 107 I CB -0.617 37.273 38.000 -0.183 0.000 1.051 107 I HN 0.425 nan 8.210 nan 0.000 0.409 108 H N 0.335 119.379 119.070 -0.044 0.000 2.319 108 H HA -0.233 4.322 4.556 -0.002 0.000 0.297 108 H C 2.460 177.811 175.328 0.039 0.000 1.097 108 H CA 2.286 58.339 56.048 0.007 0.000 1.285 108 H CB -0.145 29.628 29.762 0.018 0.000 1.368 108 H HN 0.198 nan 8.280 nan 0.000 0.495 109 S N -1.100 114.628 115.700 0.048 0.000 2.368 109 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 109 S C 2.271 176.894 174.600 0.039 0.000 1.030 109 S CA 1.206 59.459 58.200 0.088 0.000 0.999 109 S CB -0.582 62.727 63.200 0.182 0.000 0.844 109 S HN 0.311 nan 8.310 nan 0.000 0.459 110 V N 1.411 121.352 119.914 0.045 0.000 2.427 110 V HA -0.104 4.015 4.120 -0.002 0.000 0.248 110 V C 2.450 178.537 176.094 -0.013 0.000 1.051 110 V CA 1.671 64.013 62.300 0.070 0.000 1.048 110 V CB -0.646 31.207 31.823 0.050 0.000 0.666 110 V HN 0.413 nan 8.190 nan 0.000 0.456 111 V N -0.302 119.585 119.914 -0.045 0.000 2.307 111 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 111 V C 2.602 178.408 176.094 -0.479 0.000 1.045 111 V CA 1.678 63.829 62.300 -0.248 0.000 1.024 111 V CB -0.702 30.987 31.823 -0.223 0.000 0.651 111 V HN 0.449 nan 8.190 nan 0.000 0.449 112 K N -0.470 119.663 120.400 -0.446 0.000 2.103 112 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 112 K C 2.091 178.344 176.600 -0.578 0.000 1.048 112 K CA 1.721 57.724 56.287 -0.473 0.000 0.930 112 K CB -0.770 31.441 32.500 -0.482 0.000 0.716 112 K HN 0.697 nan 8.250 nan 0.000 0.444 113 H N -0.759 117.874 119.070 -0.728 0.000 2.321 113 H HA -0.129 4.426 4.556 -0.002 0.000 0.300 113 H C 2.103 177.319 175.328 -0.188 0.000 1.087 113 H CA 1.393 57.102 56.048 -0.566 0.000 1.319 113 H CB -0.064 29.611 29.762 -0.145 0.000 1.379 113 H HN 0.123 nan 8.280 nan 0.000 0.501 114 F N 1.266 121.014 119.950 -0.335 0.000 2.065 114 F HA -0.271 4.256 4.527 0.000 0.000 0.298 114 F C 2.440 178.176 175.800 -0.107 0.000 1.112 114 F CA 2.212 60.049 58.000 -0.270 0.000 1.212 114 F CB -0.522 38.338 39.000 -0.234 0.000 0.975 114 F HN 0.298 nan 8.300 nan 0.000 0.476 115 H N -0.980 118.152 119.070 0.103 0.000 2.387 115 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 115 H C 2.317 177.605 175.328 -0.067 0.000 1.099 115 H CA 0.591 56.658 56.048 0.031 0.000 1.315 115 H CB -0.270 29.512 29.762 0.034 0.000 1.380 115 H HN 0.405 nan 8.280 nan 0.000 0.513 116 A N 1.281 124.118 122.820 0.028 0.000 1.930 116 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 116 A C 2.072 179.650 177.584 -0.011 0.000 1.175 116 A CA 1.526 53.583 52.037 0.034 0.000 0.627 116 A CB -0.214 18.842 19.000 0.094 0.000 0.815 116 A HN 0.362 nan 8.150 nan 0.000 0.443 117 N N 0.213 118.843 118.700 -0.117 0.000 2.166 117 N HA -0.189 4.550 4.740 -0.002 0.000 0.186 117 N C 2.006 177.396 175.510 -0.200 0.000 1.019 117 N CA 1.741 54.681 53.050 -0.184 0.000 0.856 117 N CB -0.471 37.809 38.487 -0.345 0.000 0.993 117 N HN 0.875 nan 8.380 nan 0.000 0.426 118 Q N -0.225 119.423 119.800 -0.253 0.000 2.187 118 Q HA 0.023 4.362 4.340 -0.002 0.000 0.199 118 Q C 0.081 176.029 176.000 -0.088 0.000 0.957 118 Q CA 0.915 56.599 55.803 -0.197 0.000 0.857 118 Q CB -0.433 28.167 28.738 -0.230 0.000 0.929 118 Q HN -0.057 nan 8.270 nan 0.000 0.453 119 T N 1.606 116.130 114.554 -0.049 0.000 4.647 119 T HA 0.224 4.573 4.350 -0.002 0.000 0.224 119 T C -0.729 173.961 174.700 -0.016 0.000 0.928 119 T CA 0.150 62.237 62.100 -0.020 0.000 0.969 119 T CB -0.241 68.630 68.868 0.005 0.000 1.425 119 T HN 0.214 nan 8.240 nan 0.000 1.045 134 A N 1.756 124.665 122.820 0.148 0.000 2.445 134 A HA 0.731 5.050 4.320 -0.002 0.000 0.242 134 A C 0.442 178.174 177.584 0.247 0.000 1.075 134 A CA 0.201 52.365 52.037 0.212 0.000 0.777 134 A CB 0.570 19.749 19.000 0.298 0.000 1.013 134 A HN 0.558 nan 8.150 nan 0.000 0.493 135 K N 2.155 122.564 120.400 0.015 0.000 2.375 135 K HA 0.517 4.836 4.320 -0.002 0.000 0.249 135 K C -2.863 173.274 176.600 -0.772 0.000 0.942 135 K CA -1.941 54.177 56.287 -0.282 0.000 0.806 135 K CB 2.120 34.556 32.500 -0.105 0.000 1.227 135 K HN 0.513 nan 8.250 nan 0.000 0.430 136 P HA -0.037 nan 4.420 nan 0.000 0.272 136 P C -1.150 175.942 177.300 -0.346 0.000 1.223 136 P CA 0.112 62.589 63.100 -1.039 0.000 0.784 136 P CB 0.706 31.876 31.700 -0.884 0.000 0.923 137 H N 1.780 120.621 119.070 -0.382 0.000 2.524 137 H HA 0.445 5.000 4.556 -0.002 0.000 0.353 137 H C -1.303 173.808 175.328 -0.360 0.000 1.136 137 H CA -0.678 55.246 56.048 -0.208 0.000 1.193 137 H CB 0.704 30.390 29.762 -0.127 0.000 1.558 137 H HN 0.180 nan 8.280 nan 0.000 0.515 138 F N 3.957 123.496 119.950 -0.685 0.000 2.508 138 F HA 0.450 4.976 4.527 -0.002 0.000 0.325 138 F C 0.041 175.375 175.800 -0.776 0.000 1.090 138 F CA -0.748 56.907 58.000 -0.575 0.000 0.945 138 F CB 1.575 40.352 39.000 -0.372 0.000 1.156 138 F HN 0.333 nan 8.300 nan 0.000 0.463 139 I N 1.755 122.146 120.570 -0.298 0.000 2.433 139 I HA 0.540 4.709 4.170 -0.002 0.000 0.292 139 I C -0.056 175.993 176.117 -0.112 0.000 1.001 139 I CA -0.207 60.963 61.300 -0.217 0.000 1.119 139 I CB 2.195 40.133 38.000 -0.103 0.000 1.289 139 I HN 0.619 nan 8.210 nan 0.000 0.438 140 T N 2.823 117.290 114.554 -0.146 0.000 2.647 140 T HA 0.507 4.856 4.350 -0.002 0.000 0.295 140 T C -0.713 173.988 174.700 0.002 0.000 1.126 140 T CA -0.406 61.658 62.100 -0.059 0.000 1.040 140 T CB 1.651 70.473 68.868 -0.076 0.000 1.472 140 T HN 0.674 nan 8.240 nan 0.000 0.500 141 S N 0.094 115.832 115.700 0.064 0.000 2.687 141 S HA 0.428 4.897 4.470 -0.002 0.000 0.283 141 S C 1.301 175.997 174.600 0.159 0.000 1.170 141 S CA 0.226 58.470 58.200 0.074 0.000 1.008 141 S CB 1.220 64.432 63.200 0.020 0.000 1.026 141 S HN 0.972 nan 8.310 nan 0.000 0.541 142 S N -0.108 115.639 115.700 0.078 0.000 2.607 142 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 142 S C 1.066 175.644 174.600 -0.038 0.000 0.969 142 S CA 0.346 58.567 58.200 0.034 0.000 0.927 142 S CB -0.900 62.277 63.200 -0.038 0.000 0.772 142 S HN 1.478 nan 8.310 nan 0.000 0.533 143 V N -2.661 117.232 119.914 -0.035 0.000 3.166 143 V HA 0.412 4.531 4.120 -0.002 0.000 0.332 143 V C -0.112 176.022 176.094 0.067 0.000 1.434 143 V CA -0.793 61.486 62.300 -0.036 0.000 1.121 143 V CB -0.259 31.452 31.823 -0.187 0.000 1.062 143 V HN 0.090 nan 8.190 nan 0.000 0.489 144 E N 1.582 121.840 120.200 0.097 0.000 2.418 144 E HA 0.113 4.462 4.350 -0.002 0.000 0.261 144 E C 0.203 176.902 176.600 0.166 0.000 1.070 144 E CA 0.057 56.543 56.400 0.143 0.000 0.931 144 E CB 0.447 30.246 29.700 0.164 0.000 0.954 144 E HN 0.618 nan 8.360 nan 0.000 0.439 145 H N 2.013 121.142 119.070 0.097 0.000 2.998 145 H HA -0.106 4.449 4.556 -0.002 0.000 0.353 145 H C 0.397 175.782 175.328 0.095 0.000 1.099 145 H CA 0.232 56.336 56.048 0.094 0.000 1.393 145 H CB 0.812 30.621 29.762 0.078 0.000 1.343 145 H HN 0.386 nan 8.280 nan 0.000 0.609 146 D N 1.756 121.932 120.400 -0.374 0.000 2.190 146 D HA -0.180 4.459 4.640 -0.002 0.000 0.200 146 D C 1.931 178.242 176.300 0.019 0.000 0.992 146 D CA 1.879 55.780 54.000 -0.165 0.000 0.854 146 D CB -0.194 40.462 40.800 -0.240 0.000 0.936 146 D HN 0.565 nan 8.370 nan 0.000 0.462 147 S N -0.795 115.043 115.700 0.231 0.000 2.607 147 S HA 0.030 4.499 4.470 -0.002 0.000 0.224 147 S C 1.600 176.292 174.600 0.155 0.000 0.969 147 S CA -0.002 58.332 58.200 0.225 0.000 0.927 147 S CB 0.167 63.545 63.200 0.296 0.000 0.772 147 S HN 0.109 nan 8.310 nan 0.000 0.533 148 I N 1.049 121.718 120.570 0.165 0.000 3.443 148 I HA 0.249 4.418 4.170 -0.002 0.000 0.277 148 I C 2.618 178.800 176.117 0.109 0.000 1.169 148 I CA 0.274 61.644 61.300 0.116 0.000 1.419 148 I CB -0.884 37.209 38.000 0.155 0.000 1.331 148 I HN 0.316 nan 8.210 nan 0.000 0.458 149 R N 1.429 122.015 120.500 0.143 0.000 2.073 149 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 149 R C 2.298 178.672 176.300 0.124 0.000 1.134 149 R CA 1.508 57.715 56.100 0.179 0.000 0.952 149 R CB -0.136 30.219 30.300 0.091 0.000 0.850 149 R HN 0.249 nan 8.270 nan 0.000 0.433 150 L N 0.674 121.936 121.223 0.065 0.000 2.056 150 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 150 L C -0.694 176.209 176.870 0.055 0.000 1.078 150 L CA 0.751 55.619 54.840 0.048 0.000 0.749 150 L CB -1.243 40.828 42.059 0.020 0.000 0.901 150 L HN 0.244 nan 8.230 nan 0.000 0.433 151 P HA -0.175 nan 4.420 nan 0.000 0.217 151 P C 1.911 179.208 177.300 -0.005 0.000 1.150 151 P CA 1.490 64.594 63.100 0.006 0.000 0.832 151 P CB 0.074 31.750 31.700 -0.040 0.000 0.787 152 L N -0.200 121.001 121.223 -0.038 0.000 2.056 152 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 152 L C 2.643 179.552 176.870 0.066 0.000 1.078 152 L CA 1.492 56.271 54.840 -0.101 0.000 0.749 152 L CB -0.995 40.989 42.059 -0.126 0.000 0.901 152 L HN -0.026 nan 8.230 nan 0.000 0.433 153 E N -0.768 119.539 120.200 0.178 0.000 2.118 153 E HA -0.297 4.051 4.350 -0.002 0.000 0.195 153 E C 2.003 178.661 176.600 0.096 0.000 0.992 153 E CA 1.485 57.973 56.400 0.147 0.000 0.804 153 E CB -0.185 29.562 29.700 0.078 0.000 0.741 153 E HN 0.511 nan 8.360 nan 0.000 0.458 154 H N 0.821 119.894 119.070 0.005 0.000 2.326 154 H HA -0.034 4.521 4.556 -0.002 0.000 0.301 154 H C 1.999 177.322 175.328 -0.007 0.000 1.081 154 H CA 1.357 57.404 56.048 -0.003 0.000 1.334 154 H CB -0.137 29.620 29.762 -0.008 0.000 1.385 154 H HN 0.034 nan 8.280 nan 0.000 0.504 155 L N -0.448 120.742 121.223 -0.054 0.000 2.079 155 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 155 L C 2.453 179.269 176.870 -0.091 0.000 1.081 155 L CA 1.041 55.817 54.840 -0.106 0.000 0.752 155 L CB -0.389 41.600 42.059 -0.116 0.000 0.896 155 L HN 0.240 nan 8.230 nan 0.000 0.433 156 V N -0.203 119.684 119.914 -0.045 0.000 2.270 156 V HA -0.269 3.850 4.120 -0.002 0.000 0.245 156 V C 2.327 178.399 176.094 -0.036 0.000 1.043 156 V CA 1.801 64.096 62.300 -0.008 0.000 1.014 156 V CB -0.502 31.356 31.823 0.058 0.000 0.645 156 V HN 0.423 nan 8.190 nan 0.000 0.447 157 E N -0.053 120.111 120.200 -0.060 0.000 2.097 157 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 157 E C 2.073 178.606 176.600 -0.113 0.000 1.000 157 E CA 1.400 57.754 56.400 -0.077 0.000 0.804 157 E CB -0.105 29.544 29.700 -0.084 0.000 0.740 157 E HN 0.537 nan 8.360 nan 0.000 0.454 158 E N 0.140 120.222 120.200 -0.198 0.000 2.502 158 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 158 E C -0.045 176.504 176.600 -0.084 0.000 1.062 158 E CA 0.180 56.475 56.400 -0.175 0.000 0.867 158 E CB 0.255 29.784 29.700 -0.285 0.000 0.888 158 E HN 0.296 nan 8.360 nan 0.000 0.510 159 Q N -0.843 118.922 119.800 -0.059 0.000 2.494 159 Q HA -0.183 4.156 4.340 -0.002 0.000 0.266 159 Q C 0.928 176.924 176.000 -0.007 0.000 1.053 159 Q CA 0.491 56.280 55.803 -0.024 0.000 1.029 159 Q CB -2.117 26.611 28.738 -0.015 0.000 1.423 159 Q HN 0.136 nan 8.270 nan 0.000 0.516 160 V N -1.464 118.443 119.914 -0.011 0.000 2.825 160 V HA 0.222 4.341 4.120 -0.002 0.000 0.246 160 V C 0.816 176.921 176.094 0.019 0.000 1.068 160 V CA 1.556 63.876 62.300 0.034 0.000 1.088 160 V CB 0.723 32.573 31.823 0.045 0.000 0.733 160 V HN 0.498 nan 8.190 nan 0.000 0.468 161 A N -0.734 122.086 122.820 0.001 0.000 2.594 161 A HA 0.885 5.204 4.320 -0.002 0.000 0.291 161 A C -0.771 176.840 177.584 0.044 0.000 1.105 161 A CA -0.011 52.041 52.037 0.025 0.000 0.694 161 A CB 1.484 20.551 19.000 0.111 0.000 1.291 161 A HN 0.368 nan 8.150 nan 0.000 0.410 162 A N 0.097 122.974 122.820 0.095 0.000 2.312 162 A HA 0.744 5.063 4.320 -0.002 0.000 0.328 162 A C -0.751 176.944 177.584 0.184 0.000 1.158 162 A CA -0.460 51.668 52.037 0.151 0.000 0.821 162 A CB 0.862 19.965 19.000 0.173 0.000 1.170 162 A HN 1.477 nan 8.150 nan 0.000 0.490 163 V N 1.336 121.306 119.914 0.093 0.000 2.760 163 V HA 0.484 4.603 4.120 -0.002 0.000 0.309 163 V C -0.233 175.790 176.094 -0.117 0.000 1.077 163 V CA -0.503 61.709 62.300 -0.148 0.000 0.910 163 V CB 2.242 33.836 31.823 -0.382 0.000 1.008 163 V HN 0.924 nan 8.190 nan 0.000 0.424 164 T N 4.810 119.265 114.554 -0.165 0.000 2.749 164 T HA 0.560 4.909 4.350 -0.002 0.000 0.287 164 T C -0.537 174.008 174.700 -0.258 0.000 0.970 164 T CA -0.003 62.066 62.100 -0.052 0.000 0.980 164 T CB 0.252 69.195 68.868 0.125 0.000 0.924 164 T HN 0.321 nan 8.240 nan 0.000 0.456 165 F N 2.766 122.734 119.950 0.029 0.000 2.377 165 F HA 0.310 4.836 4.527 -0.001 0.000 0.360 165 F C 0.532 176.334 175.800 0.002 0.000 1.147 165 F CA -0.907 57.097 58.000 0.006 0.000 1.170 165 F CB 0.315 39.312 39.000 -0.006 0.000 1.339 165 F HN 0.219 nan 8.300 nan 0.000 0.552 166 V N 6.025 126.001 119.914 0.103 0.000 2.479 166 V HA 0.118 4.237 4.120 -0.002 0.000 0.281 166 V C -1.842 174.278 176.094 0.044 0.000 1.031 166 V CA -1.679 60.658 62.300 0.062 0.000 1.038 166 V CB 0.259 32.099 31.823 0.030 0.000 0.981 166 V HN 0.434 nan 8.190 nan 0.000 0.478 167 P HA 0.126 nan 4.420 nan 0.000 0.269 167 P C -0.361 176.909 177.300 -0.050 0.000 1.215 167 P CA -0.035 63.057 63.100 -0.014 0.000 0.780 167 P CB 0.425 32.123 31.700 -0.002 0.000 0.898 168 V N -0.672 119.173 119.914 -0.114 0.000 2.686 168 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 168 V C 0.480 176.530 176.094 -0.073 0.000 1.057 168 V CA -0.694 61.521 62.300 -0.143 0.000 1.012 168 V CB 1.026 32.656 31.823 -0.320 0.000 1.006 168 V HN 0.582 nan 8.190 nan 0.000 0.477 169 S N 2.071 117.744 115.700 -0.045 0.000 2.533 169 S HA 0.116 4.585 4.470 -0.002 0.000 0.282 169 S C 1.057 175.694 174.600 0.062 0.000 1.304 169 S CA 0.305 58.512 58.200 0.012 0.000 1.063 169 S CB 0.531 63.744 63.200 0.021 0.000 0.881 169 S HN 1.094 nan 8.310 nan 0.000 0.493 170 K N 3.926 124.398 120.400 0.120 0.000 2.283 170 K HA -0.010 4.309 4.320 -0.002 0.000 0.202 170 K C 1.255 178.047 176.600 0.320 0.000 1.048 170 K CA 1.419 57.842 56.287 0.226 0.000 0.948 170 K CB -0.136 32.459 32.500 0.159 0.000 0.742 170 K HN 0.522 nan 8.250 nan 0.000 0.458 171 V N 0.489 120.537 119.914 0.223 0.000 2.426 171 V HA -0.117 4.002 4.120 -0.002 0.000 0.242 171 V C 2.195 178.480 176.094 0.318 0.000 1.036 171 V CA 1.735 64.176 62.300 0.235 0.000 1.044 171 V CB 0.296 32.199 31.823 0.133 0.000 0.688 171 V HN 0.601 nan 8.190 nan 0.000 0.462 172 S N -0.485 115.320 115.700 0.175 0.000 2.492 172 S HA 0.268 4.737 4.470 -0.002 0.000 0.218 172 S C 1.717 176.205 174.600 -0.187 0.000 1.016 172 S CA 0.790 59.045 58.200 0.092 0.000 0.916 172 S CB 0.739 63.960 63.200 0.034 0.000 0.791 172 S HN 1.156 nan 8.310 nan 0.000 0.513 173 G N 0.885 109.439 108.800 -0.411 0.000 2.155 173 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.257 173 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.257 173 G C -0.208 174.533 174.900 -0.266 0.000 0.983 173 G CA 0.460 45.101 45.100 -0.765 0.000 0.676 173 G HN 0.636 nan 8.290 nan 0.000 0.528 174 Q N 0.105 119.812 119.800 -0.155 0.000 2.348 174 Q HA 0.579 4.918 4.340 -0.002 0.000 0.271 174 Q C 0.371 176.328 176.000 -0.070 0.000 1.067 174 Q CA -0.238 55.515 55.803 -0.083 0.000 0.839 174 Q CB 1.470 30.182 28.738 -0.043 0.000 1.354 174 Q HN 0.415 nan 8.270 nan 0.000 0.447 175 T N -0.821 113.701 114.554 -0.054 0.000 2.853 175 T HA 0.113 4.462 4.350 -0.002 0.000 0.298 175 T C 0.085 174.775 174.700 -0.015 0.000 0.978 175 T CA -0.573 61.507 62.100 -0.033 0.000 1.152 175 T CB 0.440 69.297 68.868 -0.019 0.000 0.914 175 T HN 0.340 nan 8.240 nan 0.000 0.539 176 E N 2.602 122.797 120.200 -0.007 0.000 2.344 176 E HA 0.070 4.419 4.350 -0.002 0.000 0.270 176 E C 1.111 177.715 176.600 0.007 0.000 1.021 176 E CA -0.310 56.092 56.400 0.002 0.000 0.887 176 E CB 1.337 31.041 29.700 0.008 0.000 0.997 176 E HN 0.516 nan 8.360 nan 0.000 0.429 177 V N 3.489 123.407 119.914 0.008 0.000 2.407 177 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 177 V C 1.433 177.535 176.094 0.013 0.000 1.055 177 V CA 1.778 64.084 62.300 0.011 0.000 1.049 177 V CB -0.380 31.449 31.823 0.010 0.000 0.662 177 V HN 0.584 nan 8.190 nan 0.000 0.455 178 D N 0.273 120.681 120.400 0.013 0.000 2.158 178 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 178 D C 1.883 178.192 176.300 0.017 0.000 0.995 178 D CA 1.503 55.512 54.000 0.014 0.000 0.846 178 D CB -0.326 40.483 40.800 0.014 0.000 0.941 178 D HN 0.442 nan 8.370 nan 0.000 0.456 179 D N -0.195 120.215 120.400 0.016 0.000 2.183 179 D HA -0.025 4.614 4.640 -0.002 0.000 0.203 179 D C 2.266 178.581 176.300 0.024 0.000 0.969 179 D CA 0.216 54.228 54.000 0.020 0.000 0.842 179 D CB -0.150 40.661 40.800 0.018 0.000 0.957 179 D HN 0.270 nan 8.370 nan 0.000 0.484 180 I N 0.503 121.086 120.570 0.022 0.000 2.179 180 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 180 I C 2.197 178.333 176.117 0.031 0.000 1.088 180 I CA 0.613 61.928 61.300 0.025 0.000 1.357 180 I CB -0.064 37.947 38.000 0.019 0.000 1.051 180 I HN 0.033 nan 8.210 nan 0.000 0.409 181 L N 0.554 121.792 121.223 0.026 0.000 2.131 181 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 181 L C 2.732 179.618 176.870 0.026 0.000 1.092 181 L CA 1.927 56.782 54.840 0.025 0.000 0.759 181 L CB -1.487 40.583 42.059 0.020 0.000 0.903 181 L HN 0.265 nan 8.230 nan 0.000 0.435 182 A N -0.521 122.314 122.820 0.024 0.000 2.121 182 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 182 A C 2.244 179.843 177.584 0.026 0.000 1.154 182 A CA 1.220 53.270 52.037 0.021 0.000 0.679 182 A CB -0.325 18.686 19.000 0.018 0.000 0.795 182 A HN 0.366 nan 8.150 nan 0.000 0.458 183 A N -0.634 122.213 122.820 0.045 0.000 2.251 183 A HA 0.441 4.760 4.320 -0.002 0.000 0.209 183 A C 0.744 178.385 177.584 0.094 0.000 1.187 183 A CA -0.008 52.073 52.037 0.073 0.000 0.823 183 A CB -0.311 18.756 19.000 0.112 0.000 0.846 183 A HN 0.196 nan 8.150 nan 0.000 0.486 184 V N 1.357 121.309 119.914 0.064 0.000 2.655 184 V HA 0.166 4.285 4.120 -0.002 0.000 0.300 184 V C 0.571 176.662 176.094 -0.005 0.000 1.044 184 V CA 0.327 62.665 62.300 0.063 0.000 1.095 184 V CB 0.466 32.316 31.823 0.045 0.000 0.952 184 V HN 0.581 nan 8.190 nan 0.000 0.485 185 R N 4.144 124.630 120.500 -0.023 0.000 2.888 185 R HA 0.394 4.733 4.340 -0.002 0.000 0.266 185 R C -1.998 174.291 176.300 -0.019 0.000 1.020 185 R CA -1.811 54.238 56.100 -0.085 0.000 0.963 185 R CB 0.940 31.092 30.300 -0.246 0.000 1.197 185 R HN 0.303 nan 8.270 nan 0.000 0.481 186 P HA -0.175 nan 4.420 nan 0.000 0.216 186 P C 0.916 178.243 177.300 0.045 0.000 1.150 186 P CA 1.565 64.673 63.100 0.013 0.000 0.843 186 P CB 0.105 31.811 31.700 0.010 0.000 0.787 187 T N -5.867 108.716 114.554 0.049 0.000 3.129 187 T HA 0.060 4.409 4.350 -0.002 0.000 0.251 187 T C 0.671 175.408 174.700 0.062 0.000 1.117 187 T CA 0.056 62.218 62.100 0.102 0.000 1.034 187 T CB -1.213 67.687 68.868 0.055 0.000 0.968 187 T HN -0.048 nan 8.240 nan 0.000 0.526 188 T N 3.031 117.632 114.554 0.079 0.000 2.888 188 T HA 0.240 4.589 4.350 -0.002 0.000 0.301 188 T C 0.928 175.597 174.700 -0.051 0.000 1.001 188 T CA -0.409 61.735 62.100 0.073 0.000 1.147 188 T CB 0.813 69.771 68.868 0.150 0.000 0.931 188 T HN 0.176 nan 8.240 nan 0.000 0.541 189 R N 1.209 121.578 120.500 -0.218 0.000 2.513 189 R HA 0.314 4.653 4.340 -0.002 0.000 0.245 189 R C -0.567 175.618 176.300 -0.192 0.000 0.908 189 R CA -0.164 55.824 56.100 -0.187 0.000 1.023 189 R CB 0.266 30.430 30.300 -0.226 0.000 1.338 189 R HN 0.447 nan 8.270 nan 0.000 0.575 190 L N 0.604 121.635 121.223 -0.319 0.000 2.493 190 L HA 0.440 4.779 4.340 -0.002 0.000 0.265 190 L C -1.405 175.427 176.870 -0.063 0.000 0.954 190 L CA -0.722 54.038 54.840 -0.133 0.000 0.844 190 L CB 2.414 44.405 42.059 -0.113 0.000 1.302 190 L HN -0.274 nan 8.230 nan 0.000 0.405 191 V N 3.314 123.250 119.914 0.037 0.000 2.350 191 V HA 0.525 4.644 4.120 -0.002 0.000 0.276 191 V C 0.098 176.267 176.094 0.125 0.000 1.028 191 V CA -0.321 62.011 62.300 0.053 0.000 0.860 191 V CB 1.319 33.168 31.823 0.044 0.000 0.990 191 V HN 0.824 nan 8.190 nan 0.000 0.453 192 T N 7.011 121.644 114.554 0.130 0.000 2.791 192 T HA 0.661 5.010 4.350 -0.002 0.000 0.288 192 T C -0.912 173.854 174.700 0.109 0.000 0.999 192 T CA -0.389 61.828 62.100 0.195 0.000 0.952 192 T CB 0.077 69.126 68.868 0.302 0.000 0.938 192 T HN 0.363 nan 8.240 nan 0.000 0.444 193 I N 6.504 127.110 120.570 0.059 0.000 2.512 193 I HA 0.324 4.493 4.170 -0.002 0.000 0.287 193 I C 0.430 176.544 176.117 -0.005 0.000 1.069 193 I CA -0.999 60.319 61.300 0.029 0.000 1.056 193 I CB 1.951 39.963 38.000 0.019 0.000 1.229 193 I HN 0.805 nan 8.210 nan 0.000 0.429 194 M N 4.568 124.179 119.600 0.018 0.000 2.245 194 M HA 0.168 4.647 4.480 -0.002 0.000 0.344 194 M C 0.486 176.786 176.300 -0.000 0.000 1.170 194 M CA 0.043 55.348 55.300 0.008 0.000 1.135 194 M CB 1.221 33.854 32.600 0.055 0.000 1.574 194 M HN 0.508 nan 8.290 nan 0.000 0.452 195 L N 3.705 124.917 121.223 -0.018 0.000 2.056 195 L HA 0.270 4.609 4.340 -0.002 0.000 0.207 195 L C 0.561 177.438 176.870 0.011 0.000 1.078 195 L CA 1.944 56.776 54.840 -0.014 0.000 0.749 195 L CB -0.365 41.676 42.059 -0.029 0.000 0.901 195 L HN 0.948 nan 8.230 nan 0.000 0.433 196 A N -0.451 122.384 122.820 0.025 0.000 2.422 196 A HA 0.387 4.706 4.320 -0.002 0.000 0.302 196 A C -0.729 176.898 177.584 0.071 0.000 1.041 196 A CA -0.680 51.385 52.037 0.046 0.000 0.708 196 A CB 0.515 19.538 19.000 0.039 0.000 1.257 196 A HN 0.220 nan 8.150 nan 0.000 0.414 197 N N 1.724 120.485 118.700 0.102 0.000 2.520 197 N HA -0.027 4.712 4.740 -0.002 0.000 0.273 197 N C 0.531 176.112 175.510 0.118 0.000 1.155 197 N CA -0.100 53.036 53.050 0.143 0.000 0.967 197 N CB 0.800 39.431 38.487 0.240 0.000 1.092 197 N HN 0.775 nan 8.380 nan 0.000 0.457 198 N N 3.691 122.469 118.700 0.131 0.000 2.331 198 N HA -0.136 4.603 4.740 -0.002 0.000 0.180 198 N C 0.597 176.166 175.510 0.099 0.000 1.019 198 N CA 1.229 54.345 53.050 0.111 0.000 0.881 198 N CB -0.036 38.533 38.487 0.136 0.000 0.972 198 N HN 0.648 nan 8.380 nan 0.000 0.435 199 E N -0.007 120.261 120.200 0.113 0.000 2.102 199 E HA -0.034 4.315 4.350 -0.002 0.000 0.190 199 E C 1.528 178.147 176.600 0.031 0.000 0.971 199 E CA 1.604 58.053 56.400 0.082 0.000 0.821 199 E CB 0.110 29.878 29.700 0.114 0.000 0.777 199 E HN 0.647 nan 8.360 nan 0.000 0.460 200 T N -3.572 110.981 114.554 -0.003 0.000 3.023 200 T HA 0.258 4.607 4.350 -0.002 0.000 0.249 200 T C 1.629 176.323 174.700 -0.010 0.000 1.050 200 T CA 0.626 62.677 62.100 -0.083 0.000 1.088 200 T CB 0.792 69.450 68.868 -0.351 0.000 0.946 200 T HN 0.263 nan 8.240 nan 0.000 0.480 201 G N 1.531 110.349 108.800 0.029 0.000 2.176 201 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.253 201 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.253 201 G C 0.061 174.989 174.900 0.047 0.000 0.979 201 G CA -0.022 45.106 45.100 0.045 0.000 0.641 201 G HN 0.559 nan 8.290 nan 0.000 0.530 202 I N 1.562 122.157 120.570 0.041 0.000 2.556 202 I HA 0.220 4.389 4.170 -0.002 0.000 0.284 202 I C 1.144 177.294 176.117 0.056 0.000 1.114 202 I CA -0.102 61.225 61.300 0.045 0.000 1.418 202 I CB 1.099 39.110 38.000 0.019 0.000 1.394 202 I HN -0.092 nan 8.210 nan 0.000 0.552 203 V N 7.487 127.425 119.914 0.039 0.000 2.546 203 V HA 0.281 4.400 4.120 -0.002 0.000 0.284 203 V C 0.635 176.741 176.094 0.021 0.000 1.050 203 V CA -0.651 61.667 62.300 0.029 0.000 0.981 203 V CB 1.527 33.363 31.823 0.022 0.000 0.990 203 V HN 0.572 nan 8.190 nan 0.000 0.474 204 M N 6.133 125.742 119.600 0.016 0.000 2.444 204 M HA 0.391 4.870 4.480 -0.002 0.000 0.319 204 M C -2.178 174.124 176.300 0.002 0.000 1.183 204 M CA -2.645 52.660 55.300 0.007 0.000 1.032 204 M CB 1.253 33.858 32.600 0.008 0.000 1.569 204 M HN 0.332 nan 8.290 nan 0.000 0.468 205 P HA 0.124 nan 4.420 nan 0.000 0.218 205 P C 0.764 178.064 177.300 -0.000 0.000 1.793 205 P CA 0.029 63.130 63.100 0.001 0.000 0.941 205 P CB -0.228 31.474 31.700 0.003 0.000 1.919 206 V N 1.912 121.824 119.914 -0.004 0.000 2.343 206 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 206 V C -0.318 175.773 176.094 -0.004 0.000 1.051 206 V CA 2.127 64.425 62.300 -0.005 0.000 1.036 206 V CB -2.046 29.768 31.823 -0.014 0.000 0.654 206 V HN 0.306 nan 8.190 nan 0.000 0.451 207 P HA -0.197 nan 4.420 nan 0.000 0.215 207 P C 1.677 178.976 177.300 -0.003 0.000 1.153 207 P CA 1.557 64.652 63.100 -0.009 0.000 0.853 207 P CB 0.051 31.744 31.700 -0.013 0.000 0.788 208 E N -0.446 119.754 120.200 -0.000 0.000 2.077 208 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 208 E C 1.951 178.555 176.600 0.007 0.000 0.989 208 E CA 0.906 57.308 56.400 0.003 0.000 0.800 208 E CB -0.451 29.251 29.700 0.005 0.000 0.746 208 E HN 0.139 nan 8.360 nan 0.000 0.452 209 I N 0.551 121.126 120.570 0.008 0.000 2.142 209 I HA -0.281 3.888 4.170 -0.002 0.000 0.240 209 I C 2.550 178.677 176.117 0.017 0.000 1.078 209 I CA 1.069 62.377 61.300 0.014 0.000 1.343 209 I CB -0.273 37.736 38.000 0.016 0.000 1.046 209 I HN 0.063 nan 8.210 nan 0.000 0.405 210 S N -0.021 115.688 115.700 0.015 0.000 2.370 210 S HA -0.280 4.189 4.470 -0.002 0.000 0.226 210 S C 1.892 176.499 174.600 0.012 0.000 1.033 210 S CA 1.491 59.701 58.200 0.017 0.000 1.011 210 S CB -0.315 62.893 63.200 0.013 0.000 0.852 210 S HN 0.381 nan 8.310 nan 0.000 0.457 211 Q N 1.403 121.207 119.800 0.007 0.000 2.050 211 Q HA -0.024 4.315 4.340 -0.002 0.000 0.202 211 Q C 2.158 178.163 176.000 0.008 0.000 0.980 211 Q CA 1.490 57.295 55.803 0.004 0.000 0.840 211 Q CB -0.101 28.638 28.738 0.002 0.000 0.898 211 Q HN 0.265 nan 8.270 nan 0.000 0.424 212 R N -0.305 120.201 120.500 0.010 0.000 2.115 212 R HA -0.013 4.326 4.340 -0.002 0.000 0.226 212 R C 2.096 178.405 176.300 0.015 0.000 1.100 212 R CA 0.817 56.924 56.100 0.012 0.000 0.980 212 R CB -0.345 29.962 30.300 0.012 0.000 0.875 212 R HN 0.359 nan 8.270 nan 0.000 0.445 213 I N 1.238 121.819 120.570 0.019 0.000 2.252 213 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 213 I C 2.436 178.566 176.117 0.022 0.000 1.102 213 I CA 1.208 62.522 61.300 0.023 0.000 1.385 213 I CB -0.797 37.221 38.000 0.030 0.000 1.064 213 I HN 0.137 nan 8.210 nan 0.000 0.414 214 K N 1.360 121.770 120.400 0.018 0.000 2.057 214 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 214 K C 2.189 178.797 176.600 0.014 0.000 1.049 214 K CA 1.698 57.994 56.287 0.015 0.000 0.931 214 K CB -0.030 32.475 32.500 0.009 0.000 0.714 214 K HN 0.224 nan 8.250 nan 0.000 0.440 215 A N 1.394 124.222 122.820 0.012 0.000 1.898 215 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 215 A C 2.140 179.732 177.584 0.013 0.000 1.181 215 A CA 1.115 53.159 52.037 0.011 0.000 0.620 215 A CB -0.635 18.370 19.000 0.009 0.000 0.819 215 A HN 0.422 nan 8.150 nan 0.000 0.442 216 L N -0.186 121.046 121.223 0.015 0.000 2.046 216 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 216 L C 2.048 178.929 176.870 0.017 0.000 1.077 216 L CA 1.735 56.584 54.840 0.016 0.000 0.747 216 L CB -0.525 41.545 42.059 0.018 0.000 0.896 216 L HN 0.396 nan 8.230 nan 0.000 0.432 217 N N -0.100 118.612 118.700 0.020 0.000 2.166 217 N HA -0.213 4.526 4.740 -0.002 0.000 0.186 217 N C 1.748 177.270 175.510 0.021 0.000 1.019 217 N CA 1.067 54.131 53.050 0.023 0.000 0.856 217 N CB -0.209 38.295 38.487 0.028 0.000 0.993 217 N HN 0.471 nan 8.380 nan 0.000 0.426 218 Q N 0.757 120.568 119.800 0.019 0.000 2.077 218 Q HA -0.165 4.174 4.340 -0.002 0.000 0.206 218 Q C 1.713 177.721 176.000 0.014 0.000 0.989 218 Q CA 1.337 57.150 55.803 0.017 0.000 0.853 218 Q CB -0.155 28.591 28.738 0.014 0.000 0.907 218 Q HN 0.545 nan 8.270 nan 0.000 0.418 219 E N 0.256 120.463 120.200 0.013 0.000 2.072 219 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 219 E C 2.124 178.730 176.600 0.011 0.000 0.985 219 E CA 0.634 57.040 56.400 0.011 0.000 0.801 219 E CB -0.032 29.674 29.700 0.010 0.000 0.750 219 E HN 0.252 nan 8.360 nan 0.000 0.452 220 R N 0.498 121.006 120.500 0.013 0.000 2.080 220 R HA -0.134 4.205 4.340 -0.002 0.000 0.236 220 R C 2.495 178.802 176.300 0.011 0.000 1.137 220 R CA 1.343 57.450 56.100 0.013 0.000 0.943 220 R CB -0.595 29.715 30.300 0.017 0.000 0.846 220 R HN 0.047 nan 8.270 nan 0.000 0.431 221 V N 1.107 121.030 119.914 0.014 0.000 2.332 221 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 221 V C 2.403 178.503 176.094 0.009 0.000 1.055 221 V CA 1.985 64.293 62.300 0.014 0.000 1.038 221 V CB -0.674 31.160 31.823 0.019 0.000 0.651 221 V HN 0.461 nan 8.190 nan 0.000 0.450 222 A N -0.369 122.457 122.820 0.009 0.000 2.019 222 A HA 0.008 4.327 4.320 -0.002 0.000 0.219 222 A C 2.142 179.728 177.584 0.004 0.000 1.164 222 A CA 1.722 53.763 52.037 0.007 0.000 0.644 222 A CB -0.444 18.560 19.000 0.007 0.000 0.805 222 A HN 0.606 nan 8.150 nan 0.000 0.449 223 A N -1.817 121.005 122.820 0.004 0.000 2.307 223 A HA 0.446 4.765 4.320 -0.002 0.000 0.218 223 A C 1.586 179.170 177.584 -0.000 0.000 1.228 223 A CA 0.993 53.031 52.037 0.002 0.000 0.857 223 A CB -0.856 18.146 19.000 0.003 0.000 0.897 223 A HN 1.831 nan 8.150 nan 0.000 0.495 224 G N -1.341 107.459 108.800 -0.001 0.000 2.147 224 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.244 224 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.244 224 G C -0.321 174.574 174.900 -0.007 0.000 1.005 224 G CA 0.228 45.324 45.100 -0.005 0.000 0.713 224 G HN 0.357 nan 8.290 nan 0.000 0.515 225 L N 0.904 122.126 121.223 -0.001 0.000 2.296 225 L HA 0.571 4.910 4.340 -0.002 0.000 0.286 225 L C -1.870 175.004 176.870 0.006 0.000 1.023 225 L CA -2.624 52.218 54.840 0.002 0.000 0.812 225 L CB 1.413 43.477 42.059 0.008 0.000 1.223 225 L HN -0.149 nan 8.230 nan 0.000 0.421 226 P HA 0.120 nan 4.420 nan 0.000 0.269 226 P C -2.450 174.866 177.300 0.026 0.000 1.209 226 P CA -0.815 62.290 63.100 0.008 0.000 0.776 226 P CB -0.169 31.522 31.700 -0.016 0.000 0.876 227 P HA 0.066 nan 4.420 nan 0.000 0.268 227 P C -0.363 176.968 177.300 0.052 0.000 1.205 227 P CA 0.563 63.691 63.100 0.047 0.000 0.771 227 P CB 0.426 32.160 31.700 0.057 0.000 0.858 228 I N 2.939 123.535 120.570 0.044 0.000 2.395 228 I HA 0.192 4.361 4.170 -0.002 0.000 0.289 228 I C 0.842 176.999 176.117 0.067 0.000 1.023 228 I CA -0.642 60.683 61.300 0.042 0.000 1.350 228 I CB 0.362 38.379 38.000 0.029 0.000 1.409 228 I HN 0.123 nan 8.210 nan 0.000 0.507 229 L N 6.510 127.794 121.223 0.102 0.000 2.379 229 L HA 0.538 4.876 4.340 -0.002 0.000 0.269 229 L C -0.436 176.546 176.870 0.187 0.000 1.084 229 L CA -0.852 54.085 54.840 0.161 0.000 0.802 229 L CB 1.591 43.832 42.059 0.303 0.000 1.175 229 L HN 0.288 nan 8.230 nan 0.000 0.448 230 V N 1.016 121.054 119.914 0.206 0.000 2.487 230 V HA 0.367 4.486 4.120 -0.002 0.000 0.298 230 V C -0.455 175.850 176.094 0.353 0.000 1.028 230 V CA -0.649 61.779 62.300 0.214 0.000 0.860 230 V CB 1.476 33.369 31.823 0.117 0.000 0.991 230 V HN 0.686 nan 8.190 nan 0.000 0.427 231 H N 2.744 121.960 119.070 0.245 0.000 2.569 231 H HA 0.618 5.173 4.556 -0.002 0.000 0.357 231 H C -1.332 174.087 175.328 0.152 0.000 1.153 231 H CA -0.276 55.928 56.048 0.260 0.000 1.193 231 H CB 2.423 32.300 29.762 0.192 0.000 1.602 231 H HN 0.643 nan 8.280 nan 0.000 0.523 232 T N 3.135 117.337 114.554 -0.587 0.000 2.848 232 T HA 0.059 4.408 4.350 -0.002 0.000 0.285 232 T C -0.948 173.323 174.700 -0.715 0.000 0.995 232 T CA -0.816 60.962 62.100 -0.537 0.000 0.970 232 T CB 0.901 69.658 68.868 -0.185 0.000 0.976 232 T HN 0.645 nan 8.240 nan 0.000 0.441 233 D N 3.954 124.090 120.400 -0.440 0.000 2.367 233 D HA 0.330 4.969 4.640 -0.002 0.000 0.255 233 D C 0.715 176.980 176.300 -0.059 0.000 1.300 233 D CA -0.300 53.634 54.000 -0.110 0.000 0.959 233 D CB 0.644 41.470 40.800 0.043 0.000 1.064 233 D HN 0.620 nan 8.370 nan 0.000 0.509 234 A N 3.561 126.358 122.820 -0.039 0.000 2.415 234 A HA 0.405 4.724 4.320 -0.002 0.000 0.248 234 A C 1.947 179.536 177.584 0.007 0.000 1.299 234 A CA 0.495 52.518 52.037 -0.024 0.000 0.899 234 A CB -0.104 18.873 19.000 -0.039 0.000 0.997 234 A HN 0.580 nan 8.150 nan 0.000 0.506 235 A N -0.243 122.585 122.820 0.014 0.000 1.903 235 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 235 A C 1.978 179.580 177.584 0.031 0.000 1.191 235 A CA 1.783 53.831 52.037 0.019 0.000 0.638 235 A CB -0.292 18.677 19.000 -0.051 0.000 0.823 235 A HN 0.473 nan 8.150 nan 0.000 0.451 236 Q N -1.558 118.254 119.800 0.021 0.000 2.392 236 Q HA 0.259 4.598 4.340 -0.002 0.000 0.203 236 Q C 1.997 178.023 176.000 0.043 0.000 0.917 236 Q CA 0.871 56.695 55.803 0.035 0.000 0.939 236 Q CB 0.064 28.826 28.738 0.040 0.000 1.063 236 Q HN 0.693 nan 8.270 nan 0.000 0.516 237 A N 0.204 123.039 122.820 0.026 0.000 1.956 237 A HA 0.141 4.460 4.320 -0.002 0.000 0.212 237 A C 1.056 178.639 177.584 -0.000 0.000 1.188 237 A CA -0.082 51.962 52.037 0.012 0.000 0.675 237 A CB -0.082 18.912 19.000 -0.009 0.000 0.845 237 A HN 0.247 nan 8.150 nan 0.000 0.455 238 L N 0.174 121.383 121.223 -0.023 0.000 2.559 238 L HA 0.305 4.644 4.340 -0.002 0.000 0.274 238 L C 1.576 178.410 176.870 -0.060 0.000 1.205 238 L CA 0.943 55.702 54.840 -0.135 0.000 0.907 238 L CB 0.108 41.976 42.059 -0.318 0.000 1.153 238 L HN 0.622 nan 8.230 nan 0.000 0.490 239 G N 2.395 111.152 108.800 -0.071 0.000 2.205 239 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.261 239 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.261 239 G C 0.980 175.957 174.900 0.128 0.000 0.980 239 G CA 0.573 45.720 45.100 0.079 0.000 0.632 239 G HN 0.694 nan 8.290 nan 0.000 0.533 240 K N -0.181 120.267 120.400 0.081 0.000 2.399 240 K HA 0.226 4.544 4.320 -0.002 0.000 0.196 240 K C 1.075 177.712 176.600 0.062 0.000 1.117 240 K CA 0.998 57.336 56.287 0.084 0.000 0.965 240 K CB 0.455 32.998 32.500 0.071 0.000 0.983 240 K HN 0.716 nan 8.250 nan 0.000 0.531 241 Q N 0.267 120.087 119.800 0.032 0.000 2.534 241 Q HA 0.315 4.654 4.340 -0.002 0.000 0.290 241 Q C -1.242 174.750 176.000 -0.013 0.000 0.991 241 Q CA -1.073 54.737 55.803 0.013 0.000 0.783 241 Q CB 1.577 30.320 28.738 0.009 0.000 1.470 241 Q HN -0.086 nan 8.270 nan 0.000 0.406 242 R N 0.876 121.362 120.500 -0.023 0.000 2.522 242 R HA 0.275 4.614 4.340 -0.002 0.000 0.284 242 R C -1.171 175.095 176.300 -0.057 0.000 1.032 242 R CA 0.108 56.181 56.100 -0.044 0.000 1.049 242 R CB 0.506 30.781 30.300 -0.042 0.000 0.956 242 R HN 0.475 nan 8.270 nan 0.000 0.422 243 V N 4.863 124.729 119.914 -0.081 0.000 2.376 243 V HA 0.201 4.320 4.120 -0.002 0.000 0.287 243 V C -0.812 175.209 176.094 -0.122 0.000 1.015 243 V CA -0.551 61.688 62.300 -0.100 0.000 0.834 243 V CB 1.567 33.320 31.823 -0.116 0.000 1.001 243 V HN 0.843 nan 8.190 nan 0.000 0.428 244 D N 2.778 123.106 120.400 -0.121 0.000 2.696 244 D HA 0.419 5.058 4.640 -0.002 0.000 0.251 244 D C 0.823 177.024 176.300 -0.165 0.000 1.188 244 D CA -0.472 53.446 54.000 -0.138 0.000 0.876 244 D CB 2.340 43.080 40.800 -0.100 0.000 1.334 244 D HN 0.311 nan 8.370 nan 0.000 0.540 245 V N 1.790 121.554 119.914 -0.250 0.000 2.490 245 V HA -0.096 4.022 4.120 -0.002 0.000 0.250 245 V C 1.567 177.570 176.094 -0.152 0.000 1.061 245 V CA 1.140 63.261 62.300 -0.297 0.000 1.064 245 V CB -0.466 30.955 31.823 -0.670 0.000 0.670 245 V HN 0.487 nan 8.190 nan 0.000 0.461 246 E N 0.836 120.964 120.200 -0.120 0.000 2.072 246 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 246 E C 1.978 178.541 176.600 -0.062 0.000 0.985 246 E CA 1.574 57.929 56.400 -0.076 0.000 0.801 246 E CB -0.515 29.145 29.700 -0.068 0.000 0.750 246 E HN 0.666 nan 8.360 nan 0.000 0.452 247 D N 0.558 120.918 120.400 -0.066 0.000 2.144 247 D HA -0.055 4.584 4.640 -0.002 0.000 0.200 247 D C 2.182 178.454 176.300 -0.046 0.000 0.978 247 D CA 0.512 54.481 54.000 -0.051 0.000 0.833 247 D CB -0.122 40.648 40.800 -0.051 0.000 0.961 247 D HN 0.150 nan 8.370 nan 0.000 0.470 248 L N -0.332 120.855 121.223 -0.059 0.000 2.109 248 L HA 0.045 4.384 4.340 -0.002 0.000 0.207 248 L C 1.834 178.689 176.870 -0.026 0.000 1.086 248 L CA 0.966 55.778 54.840 -0.046 0.000 0.760 248 L CB -0.354 41.666 42.059 -0.064 0.000 0.910 248 L HN 0.178 nan 8.230 nan 0.000 0.437 249 G N 0.120 108.904 108.800 -0.027 0.000 2.162 249 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 249 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 249 G C 0.424 175.334 174.900 0.016 0.000 0.976 249 G CA 0.276 45.370 45.100 -0.010 0.000 0.655 249 G HN 0.296 nan 8.290 nan 0.000 0.533 250 V N -2.312 117.625 119.914 0.038 0.000 2.881 250 V HA 0.595 4.714 4.120 -0.002 0.000 0.303 250 V C 1.069 177.237 176.094 0.124 0.000 1.070 250 V CA 0.395 62.748 62.300 0.088 0.000 1.074 250 V CB 1.356 33.242 31.823 0.104 0.000 1.012 250 V HN 0.087 nan 8.190 nan 0.000 0.482 251 D N 1.310 121.742 120.400 0.053 0.000 2.327 251 D HA 0.188 4.827 4.640 -0.002 0.000 0.205 251 D C -0.069 175.987 176.300 -0.408 0.000 0.989 251 D CA 1.259 55.132 54.000 -0.212 0.000 0.873 251 D CB 0.304 40.892 40.800 -0.353 0.000 0.955 251 D HN 0.582 nan 8.370 nan 0.000 0.515 252 F N 0.184 120.252 119.950 0.197 0.000 2.588 252 F HA 0.503 5.029 4.527 -0.002 0.000 0.310 252 F C -0.481 175.552 175.800 0.388 0.000 1.082 252 F CA -1.067 57.090 58.000 0.262 0.000 0.929 252 F CB 2.575 41.742 39.000 0.279 0.000 1.254 252 F HN -0.348 nan 8.300 nan 0.000 0.455 253 L N 1.532 123.117 121.223 0.602 0.000 2.505 253 L HA 0.584 4.923 4.340 -0.002 0.000 0.266 253 L C -1.079 175.971 176.870 0.302 0.000 0.954 253 L CA -0.142 54.895 54.840 0.328 0.000 0.852 253 L CB 2.149 44.310 42.059 0.171 0.000 1.282 253 L HN 0.621 nan 8.230 nan 0.000 0.403 254 T N 5.795 120.500 114.554 0.251 0.000 2.780 254 T HA 0.541 4.890 4.350 -0.002 0.000 0.294 254 T C -0.142 174.644 174.700 0.143 0.000 0.949 254 T CA 0.079 62.315 62.100 0.227 0.000 1.074 254 T CB 0.541 69.564 68.868 0.258 0.000 0.910 254 T HN 0.331 nan 8.240 nan 0.000 0.501 255 I N 3.252 123.917 120.570 0.159 0.000 2.404 255 I HA 0.465 4.634 4.170 -0.002 0.000 0.293 255 I C -0.652 175.604 176.117 0.232 0.000 0.992 255 I CA -0.947 60.471 61.300 0.197 0.000 1.149 255 I CB 1.910 40.034 38.000 0.207 0.000 1.315 255 I HN 0.259 nan 8.210 nan 0.000 0.446 256 V N 5.471 125.556 119.914 0.285 0.000 2.380 256 V HA 0.267 4.386 4.120 -0.002 0.000 0.286 256 V C 1.027 177.140 176.094 0.031 0.000 1.015 256 V CA -0.442 61.949 62.300 0.152 0.000 0.834 256 V CB 1.235 33.079 31.823 0.035 0.000 1.009 256 V HN 1.005 nan 8.190 nan 0.000 0.428 257 G N 2.846 111.585 108.800 -0.102 0.000 2.440 257 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 257 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 257 G C 1.050 175.617 174.900 -0.554 0.000 1.154 257 G CA 1.531 46.296 45.100 -0.559 0.000 0.767 257 G HN 1.085 nan 8.290 nan 0.000 0.552 258 H N -0.736 118.163 119.070 -0.284 0.000 2.553 258 H HA 0.331 4.886 4.556 -0.002 0.000 0.269 258 H C 1.724 176.960 175.328 -0.153 0.000 1.011 258 H CA 0.506 56.428 56.048 -0.211 0.000 1.150 258 H CB 0.320 30.004 29.762 -0.130 0.000 1.339 258 H HN 0.163 nan 8.280 nan 0.000 0.604 259 K N 0.844 121.021 120.400 -0.371 0.000 2.361 259 K HA 0.055 4.374 4.320 -0.002 0.000 0.194 259 K C -0.153 176.492 176.600 0.075 0.000 1.032 259 K CA 0.179 56.364 56.287 -0.170 0.000 1.048 259 K CB 0.299 32.747 32.500 -0.086 0.000 0.842 259 K HN 0.594 nan 8.250 nan 0.000 0.526 260 F N -2.282 117.678 119.950 0.016 0.000 2.818 260 F HA 0.346 4.872 4.527 -0.002 0.000 0.369 260 F C -0.809 175.165 175.800 0.290 0.000 1.327 260 F CA -1.343 56.756 58.000 0.165 0.000 1.211 260 F CB -0.242 38.831 39.000 0.123 0.000 1.036 260 F HN -0.085 nan 8.300 nan 0.000 0.510 261 Y N -0.685 119.581 120.300 -0.056 0.000 4.366 261 Y HA -0.136 4.413 4.550 -0.002 0.000 0.236 261 Y C 1.013 176.857 175.900 -0.093 0.000 1.142 261 Y CA 0.134 58.212 58.100 -0.037 0.000 2.024 261 Y CB -1.480 36.977 38.460 -0.007 0.000 1.621 261 Y HN 0.663 nan 8.280 nan 0.000 0.694 262 G N -0.963 107.736 108.800 -0.168 0.000 2.735 262 G HA2 0.769 4.728 3.960 -0.002 0.000 0.301 262 G HA3 0.769 4.728 3.960 -0.002 0.000 0.301 262 G C -2.716 172.098 174.900 -0.143 0.000 1.279 262 G CA -1.619 43.365 45.100 -0.192 0.000 1.019 262 G HN -0.071 nan 8.290 nan 0.000 0.497 263 P HA 0.223 nan 4.420 nan 0.000 0.277 263 P C -0.247 177.022 177.300 -0.051 0.000 1.271 263 P CA -0.534 62.527 63.100 -0.064 0.000 0.795 263 P CB 1.032 32.701 31.700 -0.051 0.000 1.101 264 R N 0.918 121.382 120.500 -0.060 0.000 3.907 264 R HA 0.200 4.539 4.340 -0.002 0.000 0.241 264 R C 0.615 176.901 176.300 -0.024 0.000 1.784 264 R CA 0.080 56.135 56.100 -0.075 0.000 1.509 264 R CB -1.473 28.722 30.300 -0.175 0.000 1.275 264 R HN 0.553 nan 8.270 nan 0.000 0.642 265 I N -4.643 115.933 120.570 0.009 0.000 3.436 265 I HA 0.870 5.039 4.170 -0.002 0.000 0.300 265 I C 0.202 176.374 176.117 0.092 0.000 1.131 265 I CA -1.147 60.180 61.300 0.045 0.000 1.001 265 I CB 2.190 40.211 38.000 0.035 0.000 1.305 265 I HN -0.045 nan 8.210 nan 0.000 0.494 266 G N -0.182 108.703 108.800 0.142 0.000 2.827 266 G HA2 0.866 4.825 3.960 -0.002 0.000 0.296 266 G HA3 0.866 4.825 3.960 -0.002 0.000 0.296 266 G C -1.879 173.161 174.900 0.235 0.000 1.362 266 G CA -0.386 44.821 45.100 0.178 0.000 0.809 266 G HN 1.152 nan 8.290 nan 0.000 0.522 267 A N -1.565 121.371 122.820 0.193 0.000 2.588 267 A HA 0.818 5.137 4.320 -0.002 0.000 0.290 267 A C -2.229 175.420 177.584 0.109 0.000 1.136 267 A CA -0.540 51.575 52.037 0.129 0.000 0.681 267 A CB 1.847 20.887 19.000 0.066 0.000 1.282 267 A HN 1.720 nan 8.150 nan 0.000 0.421 268 L N 0.313 121.576 121.223 0.065 0.000 2.438 268 L HA 0.630 4.969 4.340 -0.002 0.000 0.270 268 L C -1.336 175.595 176.870 0.103 0.000 0.972 268 L CA -0.389 54.518 54.840 0.111 0.000 0.831 268 L CB 1.673 43.782 42.059 0.083 0.000 1.273 268 L HN 0.786 nan 8.230 nan 0.000 0.405 269 Y N 5.750 126.078 120.300 0.046 0.000 2.316 269 Y HA 0.722 5.272 4.550 -0.001 0.000 0.331 269 Y C -0.953 174.974 175.900 0.045 0.000 1.083 269 Y CA -0.417 57.687 58.100 0.007 0.000 1.206 269 Y CB 0.860 39.322 38.460 0.003 0.000 1.195 269 Y HN 0.524 nan 8.280 nan 0.000 0.497 270 I N 6.788 126.923 120.570 -0.724 0.000 2.468 270 I HA 0.313 4.482 4.170 -0.002 0.000 0.284 270 I C -0.482 175.036 176.117 -0.999 0.000 1.038 270 I CA -0.721 60.141 61.300 -0.730 0.000 1.083 270 I CB 1.607 39.371 38.000 -0.394 0.000 1.223 270 I HN 0.552 nan 8.210 nan 0.000 0.443 271 R N 5.104 124.966 120.500 -1.063 0.000 2.480 271 R HA 0.280 4.619 4.340 -0.002 0.000 0.303 271 R C 0.981 177.064 176.300 -0.361 0.000 0.985 271 R CA 1.015 56.720 56.100 -0.658 0.000 1.051 271 R CB 0.113 30.212 30.300 -0.336 0.000 0.935 271 R HN 0.991 nan 8.270 nan 0.000 0.410 272 G N 4.651 113.308 108.800 -0.239 0.000 2.366 272 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.299 272 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.299 272 G C 0.043 174.937 174.900 -0.010 0.000 1.020 272 G CA 0.262 45.364 45.100 0.003 0.000 1.026 272 G HN 0.644 nan 8.290 nan 0.000 0.512 273 L N 0.022 121.133 121.223 -0.186 0.000 2.678 273 L HA 0.388 4.727 4.340 -0.002 0.000 0.285 273 L C 1.654 178.445 176.870 -0.132 0.000 1.233 273 L CA 2.245 56.927 54.840 -0.263 0.000 0.920 273 L CB 0.070 41.890 42.059 -0.399 0.000 1.176 273 L HN 1.788 nan 8.230 nan 0.000 0.495 274 G N 3.041 111.781 108.800 -0.099 0.000 4.365 274 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.214 274 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.214 274 G C 1.018 175.892 174.900 -0.043 0.000 1.450 274 G CA 0.479 45.593 45.100 0.024 0.000 0.937 274 G HN 0.683 nan 8.290 nan 0.000 0.625 275 E N -0.226 119.942 120.200 -0.054 0.000 2.107 275 E HA 0.154 4.503 4.350 -0.002 0.000 0.191 275 E C 2.095 178.447 176.600 -0.414 0.000 0.982 275 E CA 1.467 57.741 56.400 -0.210 0.000 0.809 275 E CB -0.046 29.552 29.700 -0.169 0.000 0.756 275 E HN 0.578 nan 8.360 nan 0.000 0.459 276 F N -0.987 118.907 119.950 -0.093 0.000 2.592 276 F HA 0.201 4.728 4.527 0.000 0.000 0.280 276 F C 0.498 176.223 175.800 -0.124 0.000 1.083 276 F CA 0.072 58.014 58.000 -0.096 0.000 1.365 276 F CB 0.865 39.803 39.000 -0.103 0.000 1.100 276 F HN -0.276 nan 8.300 nan 0.000 0.633 277 T N 3.468 118.020 114.554 -0.004 0.000 2.809 277 T HA 0.375 4.724 4.350 -0.002 0.000 0.284 277 T C -2.690 171.940 174.700 -0.117 0.000 0.992 277 T CA -1.587 60.438 62.100 -0.125 0.000 0.957 277 T CB 2.022 70.676 68.868 -0.357 0.000 0.942 277 T HN -0.266 nan 8.240 nan 0.000 0.439 278 P HA 0.486 nan 4.420 nan 0.000 0.277 278 P C -1.120 176.202 177.300 0.036 0.000 1.240 278 P CA -0.771 62.265 63.100 -0.106 0.000 0.798 278 P CB 0.857 32.388 31.700 -0.281 0.000 0.979 279 L N 3.307 124.547 121.223 0.029 0.000 2.482 279 L HA 0.427 4.766 4.340 -0.002 0.000 0.269 279 L C -1.645 175.317 176.870 0.152 0.000 0.967 279 L CA -0.751 54.187 54.840 0.163 0.000 0.851 279 L CB 1.060 43.125 42.059 0.009 0.000 1.242 279 L HN 0.210 nan 8.230 nan 0.000 0.404 280 Y N 6.626 127.038 120.300 0.187 0.000 2.353 280 Y HA 0.519 5.068 4.550 -0.003 0.000 0.340 280 Y C -1.901 174.134 175.900 0.224 0.000 0.972 280 Y CA -1.891 56.321 58.100 0.188 0.000 1.157 280 Y CB 1.064 39.605 38.460 0.135 0.000 1.157 280 Y HN 0.483 nan 8.280 nan 0.000 0.495 281 P HA 0.091 nan 4.420 nan 0.000 0.272 281 P C -0.011 177.279 177.300 -0.015 0.000 1.223 281 P CA -0.047 63.067 63.100 0.023 0.000 0.784 281 P CB 1.153 32.699 31.700 -0.256 0.000 0.923 282 M N 0.369 119.856 119.600 -0.188 0.000 2.435 282 M HA 0.061 4.540 4.480 -0.002 0.000 0.265 282 M C 0.240 176.378 176.300 -0.271 0.000 1.104 282 M CA 1.025 56.086 55.300 -0.397 0.000 1.140 282 M CB -0.036 32.285 32.600 -0.466 0.000 1.372 282 M HN 0.204 nan 8.290 nan 0.000 0.456 283 L N -0.092 120.898 121.223 -0.388 0.000 2.334 283 L HA 0.534 4.873 4.340 -0.002 0.000 0.276 283 L C -1.054 175.446 176.870 -0.617 0.000 1.014 283 L CA -0.525 54.139 54.840 -0.294 0.000 0.815 283 L CB 1.289 43.263 42.059 -0.143 0.000 1.268 283 L HN -0.071 nan 8.230 nan 0.000 0.428 284 F N 0.985 120.948 119.950 0.022 0.000 2.520 284 F HA 0.829 5.355 4.527 -0.002 0.000 0.322 284 F C 0.732 176.540 175.800 0.013 0.000 1.103 284 F CA -0.225 57.787 58.000 0.019 0.000 0.926 284 F CB 2.251 41.266 39.000 0.025 0.000 1.154 284 F HN 0.576 nan 8.300 nan 0.000 0.453 285 G N 0.797 109.689 108.800 0.153 0.000 2.512 285 G HA2 0.313 4.272 3.960 -0.002 0.000 0.181 285 G HA3 0.313 4.272 3.960 -0.002 0.000 0.181 285 G C 0.154 175.086 174.900 0.053 0.000 1.173 285 G CA -0.143 45.010 45.100 0.089 0.000 0.988 285 G HN 0.908 nan 8.290 nan 0.000 0.485 286 G N -0.051 108.770 108.800 0.035 0.000 3.332 286 G HA2 0.506 4.464 3.960 -0.002 0.000 0.242 286 G HA3 0.506 4.464 3.960 -0.002 0.000 0.242 286 G C 1.353 176.261 174.900 0.014 0.000 1.276 286 G CA 1.620 46.735 45.100 0.025 0.000 0.988 286 G HN 2.312 nan 8.290 nan 0.000 0.517 287 G N -1.016 107.786 108.800 0.003 0.000 2.175 287 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 287 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 287 G C 0.426 175.323 174.900 -0.006 0.000 0.982 287 G CA 0.142 45.235 45.100 -0.012 0.000 0.641 287 G HN 0.615 nan 8.290 nan 0.000 0.527 288 Q N 0.530 120.337 119.800 0.013 0.000 2.454 288 Q HA 0.532 4.871 4.340 -0.002 0.000 0.247 288 Q C 0.865 176.899 176.000 0.057 0.000 1.028 288 Q CA 0.290 56.116 55.803 0.038 0.000 0.910 288 Q CB 0.341 29.107 28.738 0.048 0.000 1.276 288 Q HN 0.321 nan 8.270 nan 0.000 0.489 289 E N 1.496 121.755 120.200 0.098 0.000 2.360 289 E HA -0.305 4.044 4.350 -0.002 0.000 0.238 289 E C -0.741 175.961 176.600 0.169 0.000 1.186 289 E CA 0.935 57.422 56.400 0.145 0.000 0.719 289 E CB -1.320 28.477 29.700 0.163 0.000 1.236 289 E HN 0.743 nan 8.360 nan 0.000 0.386 290 R N -0.435 120.119 120.500 0.090 0.000 3.641 290 R HA -0.274 4.065 4.340 -0.002 0.000 0.286 290 R C 0.418 176.577 176.300 -0.235 0.000 1.153 290 R CA 0.831 56.937 56.100 0.011 0.000 0.775 290 R CB -1.435 28.973 30.300 0.179 0.000 1.215 290 R HN 0.396 nan 8.270 nan 0.000 0.474 291 N N -2.447 116.157 118.700 -0.159 0.000 2.815 291 N HA -0.245 4.494 4.740 -0.002 0.000 0.247 291 N C 0.258 175.581 175.510 -0.311 0.000 1.030 291 N CA 1.829 54.740 53.050 -0.231 0.000 0.881 291 N CB -1.046 37.291 38.487 -0.250 0.000 1.134 291 N HN 0.343 nan 8.380 nan 0.000 0.582 292 F N -0.143 119.770 119.950 -0.062 0.000 2.416 292 F HA 0.158 4.684 4.527 -0.002 0.000 0.296 292 F C 1.787 177.538 175.800 -0.082 0.000 1.099 292 F CA 0.752 58.707 58.000 -0.074 0.000 1.427 292 F CB 0.299 39.271 39.000 -0.046 0.000 1.079 292 F HN -0.110 nan 8.300 nan 0.000 0.536 293 R N 0.573 121.133 120.500 0.099 0.000 2.928 293 R HA 0.256 4.595 4.340 -0.002 0.000 0.248 293 R C -3.174 173.144 176.300 0.029 0.000 1.796 293 R CA -1.944 54.184 56.100 0.047 0.000 1.477 293 R CB 0.265 30.618 30.300 0.088 0.000 1.484 293 R HN -0.079 nan 8.270 nan 0.000 0.623 294 P HA 0.475 nan 4.420 nan 0.000 0.274 294 P C -0.173 177.136 177.300 0.016 0.000 1.256 294 P CA 0.302 63.402 63.100 0.000 0.000 0.795 294 P CB 0.846 32.537 31.700 -0.015 0.000 1.038 295 G N -1.051 107.763 108.800 0.024 0.000 2.627 295 G HA2 0.022 3.981 3.960 -0.002 0.000 0.680 295 G HA3 0.022 3.981 3.960 -0.002 0.000 0.680 295 G C -0.781 174.136 174.900 0.029 0.000 1.341 295 G CA -0.912 44.203 45.100 0.026 0.000 0.835 295 G HN 0.542 nan 8.290 nan 0.000 0.643 296 T N 2.361 116.930 114.554 0.025 0.000 2.908 296 T HA 0.355 4.704 4.350 -0.002 0.000 0.301 296 T C 0.701 175.412 174.700 0.018 0.000 1.019 296 T CA 0.579 62.692 62.100 0.023 0.000 1.152 296 T CB 0.541 69.424 68.868 0.024 0.000 0.966 296 T HN 0.610 nan 8.240 nan 0.000 0.540 297 E N 2.597 122.805 120.200 0.014 0.000 2.392 297 E HA 0.071 4.420 4.350 -0.002 0.000 0.264 297 E C 0.509 177.094 176.600 -0.027 0.000 1.024 297 E CA -0.306 56.093 56.400 -0.002 0.000 0.903 297 E CB 0.304 30.000 29.700 -0.007 0.000 0.963 297 E HN 0.349 nan 8.360 nan 0.000 0.432 298 N N 2.367 121.037 118.700 -0.049 0.000 2.807 298 N HA 0.026 4.765 4.740 -0.002 0.000 0.259 298 N C -0.129 175.326 175.510 -0.093 0.000 1.149 298 N CA 0.096 53.112 53.050 -0.057 0.000 1.042 298 N CB 0.326 38.781 38.487 -0.053 0.000 1.367 298 N HN 0.375 nan 8.380 nan 0.000 0.516 299 T N 2.265 116.778 114.554 -0.068 0.000 2.684 299 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 299 T C -0.972 173.683 174.700 -0.075 0.000 1.036 299 T CA 1.252 63.304 62.100 -0.079 0.000 1.148 299 T CB -0.588 68.257 68.868 -0.040 0.000 0.863 299 T HN 0.461 nan 8.240 nan 0.000 0.436 300 P HA 0.030 nan 4.420 nan 0.000 0.217 300 P C 1.659 178.924 177.300 -0.059 0.000 1.150 300 P CA 0.882 63.957 63.100 -0.042 0.000 0.832 300 P CB -0.138 31.539 31.700 -0.039 0.000 0.787 301 M N -1.371 118.183 119.600 -0.076 0.000 2.117 301 M HA -0.088 4.391 4.480 -0.002 0.000 0.262 301 M C 2.184 178.413 176.300 -0.119 0.000 1.065 301 M CA 1.587 56.839 55.300 -0.081 0.000 1.114 301 M CB -1.302 31.254 32.600 -0.074 0.000 1.361 301 M HN -0.019 nan 8.290 nan 0.000 0.408 302 I N 0.036 120.479 120.570 -0.212 0.000 2.315 302 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 302 I C 2.599 178.605 176.117 -0.185 0.000 1.117 302 I CA 0.941 62.016 61.300 -0.374 0.000 1.404 302 I CB -0.526 37.065 38.000 -0.681 0.000 1.071 302 I HN 0.192 nan 8.210 nan 0.000 0.419 303 A N 0.941 123.696 122.820 -0.107 0.000 1.908 303 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 303 A C 2.436 180.021 177.584 0.003 0.000 1.181 303 A CA 2.046 54.064 52.037 -0.032 0.000 0.627 303 A CB -1.429 17.563 19.000 -0.012 0.000 0.818 303 A HN 0.456 nan 8.150 nan 0.000 0.445 304 G N -0.567 108.228 108.800 -0.008 0.000 2.402 304 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.216 304 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.216 304 G C 1.473 176.396 174.900 0.038 0.000 1.162 304 G CA 1.087 46.196 45.100 0.014 0.000 0.777 304 G HN 0.429 nan 8.290 nan 0.000 0.539 305 L N 1.590 122.832 121.223 0.032 0.000 2.046 305 L HA 0.142 4.481 4.340 -0.002 0.000 0.208 305 L C 2.822 179.814 176.870 0.204 0.000 1.077 305 L CA 2.210 57.113 54.840 0.105 0.000 0.747 305 L CB -0.937 41.204 42.059 0.138 0.000 0.896 305 L HN 0.180 nan 8.230 nan 0.000 0.432 306 G N -0.977 107.921 108.800 0.162 0.000 2.421 306 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.216 306 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.216 306 G C 1.677 176.672 174.900 0.157 0.000 1.171 306 G CA 0.948 46.155 45.100 0.178 0.000 0.775 306 G HN 0.350 nan 8.290 nan 0.000 0.543 307 K N 1.172 121.645 120.400 0.123 0.000 2.148 307 K HA 0.188 4.507 4.320 -0.002 0.000 0.204 307 K C 2.582 179.277 176.600 0.159 0.000 1.050 307 K CA 1.466 57.823 56.287 0.117 0.000 0.942 307 K CB -0.586 31.966 32.500 0.087 0.000 0.724 307 K HN 0.176 nan 8.250 nan 0.000 0.446 308 A N 0.444 123.383 122.820 0.198 0.000 1.930 308 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 308 A C 2.348 180.191 177.584 0.432 0.000 1.175 308 A CA 1.770 53.985 52.037 0.295 0.000 0.627 308 A CB -0.925 18.201 19.000 0.210 0.000 0.815 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 A N -0.122 122.944 122.820 0.409 0.000 1.930 309 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 309 A C 1.895 179.562 177.584 0.139 0.000 1.175 309 A CA 1.577 53.764 52.037 0.250 0.000 0.627 309 A CB -0.487 18.642 19.000 0.215 0.000 0.815 309 A HN 0.631 nan 8.150 nan 0.000 0.443 310 E N -0.094 120.190 120.200 0.140 0.000 2.077 310 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 310 E C 1.913 178.567 176.600 0.089 0.000 0.989 310 E CA 1.161 57.616 56.400 0.093 0.000 0.800 310 E CB -0.299 29.451 29.700 0.084 0.000 0.746 310 E HN 0.625 nan 8.360 nan 0.000 0.452 311 L N 0.507 121.811 121.223 0.135 0.000 2.083 311 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 311 L C 2.451 179.439 176.870 0.197 0.000 1.083 311 L CA 0.641 55.578 54.840 0.162 0.000 0.752 311 L CB -0.361 41.822 42.059 0.207 0.000 0.899 311 L HN 0.068 nan 8.230 nan 0.000 0.433 312 V N -0.540 119.493 119.914 0.199 0.000 2.307 312 V HA -0.268 3.851 4.120 -0.002 0.000 0.245 312 V C 2.566 178.676 176.094 0.027 0.000 1.045 312 V CA 2.329 64.723 62.300 0.156 0.000 1.024 312 V CB -0.684 31.146 31.823 0.011 0.000 0.651 312 V HN 0.460 nan 8.190 nan 0.000 0.449 313 T N -0.613 113.944 114.554 0.005 0.000 2.699 313 T HA -0.327 4.022 4.350 -0.002 0.000 0.268 313 T C 1.894 176.568 174.700 -0.043 0.000 1.036 313 T CA 2.106 64.192 62.100 -0.024 0.000 1.147 313 T CB -0.260 68.601 68.868 -0.011 0.000 0.862 313 T HN 0.538 nan 8.240 nan 0.000 0.446 314 Q N 0.690 120.466 119.800 -0.039 0.000 2.079 314 Q HA -0.033 4.306 4.340 -0.002 0.000 0.200 314 Q C 1.059 176.968 176.000 -0.151 0.000 0.974 314 Q CA 1.331 57.090 55.803 -0.072 0.000 0.840 314 Q CB 0.010 28.718 28.738 -0.050 0.000 0.898 314 Q HN 0.614 nan 8.270 nan 0.000 0.430 315 N N -1.361 117.190 118.700 -0.249 0.000 2.170 315 N HA 0.082 4.821 4.740 -0.002 0.000 0.222 315 N C 0.982 176.096 175.510 -0.661 0.000 1.218 315 N CA -0.288 52.432 53.050 -0.549 0.000 0.889 315 N CB 0.431 38.348 38.487 -0.950 0.000 1.083 315 N HN 0.125 nan 8.380 nan 0.000 0.520 316 C N 1.451 120.584 119.300 -0.279 0.000 2.398 316 C HA -0.155 4.304 4.460 -0.002 0.000 0.276 316 C C 2.627 177.567 174.990 -0.084 0.000 1.222 316 C CA 1.476 60.443 59.018 -0.085 0.000 1.746 316 C CB -0.583 27.145 27.740 -0.021 0.000 2.039 316 C HN 0.542 nan 8.230 nan 0.000 0.470 317 E N 0.092 120.224 120.200 -0.113 0.000 2.058 317 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 317 E C 2.206 178.762 176.600 -0.073 0.000 0.997 317 E CA 1.470 57.827 56.400 -0.072 0.000 0.801 317 E CB -0.260 29.397 29.700 -0.073 0.000 0.746 317 E HN 0.679 nan 8.360 nan 0.000 0.450 318 A N 0.056 122.782 122.820 -0.157 0.000 1.933 318 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 318 A C 1.896 179.474 177.584 -0.009 0.000 1.175 318 A CA 1.418 53.381 52.037 -0.124 0.000 0.628 318 A CB -0.844 18.029 19.000 -0.211 0.000 0.814 318 A HN 0.401 nan 8.150 nan 0.000 0.444 319 Y N -0.066 120.229 120.300 -0.009 0.000 2.145 319 Y HA -0.177 4.371 4.550 -0.002 0.000 0.286 319 Y C 2.406 178.330 175.900 0.039 0.000 1.145 319 Y CA 1.049 59.151 58.100 0.002 0.000 1.148 319 Y CB -0.949 37.495 38.460 -0.025 0.000 0.981 319 Y HN 0.584 nan 8.280 nan 0.000 0.507 320 E N 0.141 120.444 120.200 0.171 0.000 2.051 320 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 320 E C 2.388 179.035 176.600 0.078 0.000 0.991 320 E CA 1.241 57.702 56.400 0.102 0.000 0.799 320 E CB -0.221 29.514 29.700 0.058 0.000 0.748 320 E HN 0.349 nan 8.360 nan 0.000 0.449 321 A N 0.505 123.365 122.820 0.067 0.000 1.883 321 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 321 A C 2.040 179.663 177.584 0.066 0.000 1.186 321 A CA 2.105 54.172 52.037 0.050 0.000 0.624 321 A CB -1.071 17.951 19.000 0.035 0.000 0.822 321 A HN 0.576 nan 8.150 nan 0.000 0.444 322 H N -0.818 118.268 119.070 0.028 0.000 2.321 322 H HA -0.024 4.531 4.556 -0.002 0.000 0.300 322 H C 1.994 177.337 175.328 0.024 0.000 1.087 322 H CA 2.212 58.275 56.048 0.024 0.000 1.319 322 H CB -0.270 29.515 29.762 0.038 0.000 1.379 322 H HN 0.426 nan 8.280 nan 0.000 0.501 323 M N -0.305 119.305 119.600 0.015 0.000 2.080 323 M HA -0.183 4.296 4.480 -0.002 0.000 0.260 323 M C 2.590 178.853 176.300 -0.062 0.000 1.068 323 M CA 1.962 57.240 55.300 -0.037 0.000 1.109 323 M CB -0.192 32.435 32.600 0.046 0.000 1.342 323 M HN 0.253 nan 8.290 nan 0.000 0.405 324 R N 0.593 121.077 120.500 -0.026 0.000 2.094 324 R HA -0.238 4.101 4.340 -0.002 0.000 0.239 324 R C 1.755 178.035 176.300 -0.034 0.000 1.137 324 R CA 2.523 58.614 56.100 -0.016 0.000 0.943 324 R CB -0.424 29.877 30.300 0.002 0.000 0.850 324 R HN 0.359 nan 8.270 nan 0.000 0.433 325 D N -0.659 119.702 120.400 -0.066 0.000 2.116 325 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 325 D C 1.919 178.183 176.300 -0.060 0.000 0.998 325 D CA 2.152 56.112 54.000 -0.067 0.000 0.836 325 D CB 0.048 40.787 40.800 -0.101 0.000 0.951 325 D HN 0.232 nan 8.370 nan 0.000 0.449 326 V N -1.306 118.519 119.914 -0.150 0.000 2.453 326 V HA -0.028 4.091 4.120 -0.002 0.000 0.247 326 V C 2.402 178.515 176.094 0.031 0.000 1.048 326 V CA 1.204 63.460 62.300 -0.074 0.000 1.049 326 V CB -0.541 31.173 31.823 -0.183 0.000 0.672 326 V HN 0.134 nan 8.190 nan 0.000 0.457 327 R N 0.790 121.287 120.500 -0.005 0.000 2.073 327 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 327 R C 2.025 178.329 176.300 0.007 0.000 1.134 327 R CA 2.405 58.511 56.100 0.010 0.000 0.952 327 R CB -0.988 29.317 30.300 0.008 0.000 0.850 327 R HN 0.605 nan 8.270 nan 0.000 0.433 328 D N -0.446 119.964 120.400 0.016 0.000 2.123 328 D HA -0.189 4.450 4.640 -0.002 0.000 0.196 328 D C 1.685 178.003 176.300 0.030 0.000 0.992 328 D CA 1.098 55.106 54.000 0.014 0.000 0.833 328 D CB -0.489 40.324 40.800 0.022 0.000 0.954 328 D HN 0.276 nan 8.370 nan 0.000 0.455 329 Y N 1.162 121.429 120.300 -0.055 0.000 2.181 329 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 329 Y C 2.125 177.991 175.900 -0.056 0.000 1.146 329 Y CA 0.912 58.981 58.100 -0.050 0.000 1.164 329 Y CB -0.441 37.990 38.460 -0.048 0.000 0.982 329 Y HN -0.052 nan 8.280 nan 0.000 0.515 330 L N 0.812 121.998 121.223 -0.061 0.000 2.012 330 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 330 L C 2.039 178.767 176.870 -0.236 0.000 1.073 330 L CA 2.213 56.961 54.840 -0.154 0.000 0.748 330 L CB -0.886 41.133 42.059 -0.066 0.000 0.891 330 L HN 0.324 nan 8.230 nan 0.000 0.431 331 E N -0.754 119.335 120.200 -0.186 0.000 2.106 331 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 331 E C 2.042 178.528 176.600 -0.189 0.000 0.984 331 E CA 1.130 57.410 56.400 -0.200 0.000 0.806 331 E CB -0.127 29.495 29.700 -0.129 0.000 0.750 331 E HN 0.680 nan 8.360 nan 0.000 0.458 332 E N 0.967 121.056 120.200 -0.186 0.000 2.077 332 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 332 E C 2.091 178.550 176.600 -0.236 0.000 0.989 332 E CA 0.879 57.170 56.400 -0.183 0.000 0.800 332 E CB 0.194 29.800 29.700 -0.157 0.000 0.746 332 E HN 0.025 nan 8.360 nan 0.000 0.452 333 R N 0.211 120.492 120.500 -0.364 0.000 2.090 333 R HA -0.036 4.303 4.340 -0.002 0.000 0.228 333 R C 2.569 178.756 176.300 -0.187 0.000 1.110 333 R CA 0.586 56.487 56.100 -0.333 0.000 0.973 333 R CB -0.583 29.440 30.300 -0.461 0.000 0.869 333 R HN 0.327 nan 8.270 nan 0.000 0.440 334 L N 0.745 121.866 121.223 -0.171 0.000 2.046 334 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 334 L C 2.295 179.175 176.870 0.017 0.000 1.077 334 L CA 1.474 56.283 54.840 -0.053 0.000 0.747 334 L CB -0.379 41.510 42.059 -0.284 0.000 0.896 334 L HN 0.196 nan 8.230 nan 0.000 0.432 335 E N -0.028 120.130 120.200 -0.071 0.000 2.106 335 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 335 E C 2.293 178.870 176.600 -0.038 0.000 0.984 335 E CA 1.070 57.444 56.400 -0.043 0.000 0.806 335 E CB -0.131 29.527 29.700 -0.070 0.000 0.750 335 E HN 0.507 nan 8.360 nan 0.000 0.458 336 A N 1.412 124.188 122.820 -0.074 0.000 1.929 336 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 336 A C 1.984 179.509 177.584 -0.098 0.000 1.176 336 A CA 1.062 53.051 52.037 -0.081 0.000 0.628 336 A CB -0.114 18.828 19.000 -0.097 0.000 0.816 336 A HN 0.035 nan 8.150 nan 0.000 0.444 337 E N -1.124 118.995 120.200 -0.135 0.000 2.112 337 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 337 E C 1.255 177.636 176.600 -0.364 0.000 0.979 337 E CA 0.937 57.172 56.400 -0.275 0.000 0.814 337 E CB -0.212 29.256 29.700 -0.388 0.000 0.762 337 E HN 0.696 nan 8.360 nan 0.000 0.460 338 F N -0.286 119.633 119.950 -0.053 0.000 2.717 338 F HA 0.331 4.857 4.527 -0.002 0.000 0.297 338 F C 0.983 176.760 175.800 -0.037 0.000 1.113 338 F CA 0.626 58.606 58.000 -0.033 0.000 1.319 338 F CB 0.863 39.853 39.000 -0.017 0.000 1.097 338 F HN -0.043 nan 8.300 nan 0.000 0.595 339 G N 0.986 109.844 108.800 0.096 0.000 3.055 339 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.686 339 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.686 339 G C 0.162 175.073 174.900 0.018 0.000 1.087 339 G CA -0.372 44.751 45.100 0.037 0.000 0.779 339 G HN 0.167 nan 8.290 nan 0.000 0.599 340 Q N 0.387 120.176 119.800 -0.018 0.000 2.234 340 Q HA -0.118 4.221 4.340 -0.002 0.000 0.206 340 Q C 2.459 178.415 176.000 -0.074 0.000 0.980 340 Q CA 1.774 57.549 55.803 -0.046 0.000 0.869 340 Q CB -0.026 28.683 28.738 -0.048 0.000 0.912 340 Q HN 0.647 nan 8.270 nan 0.000 0.436 341 K N -0.456 119.909 120.400 -0.058 0.000 2.296 341 K HA -0.005 4.314 4.320 -0.002 0.000 0.200 341 K C 1.681 178.221 176.600 -0.100 0.000 1.048 341 K CA 0.424 56.664 56.287 -0.078 0.000 0.966 341 K CB 0.319 32.795 32.500 -0.041 0.000 0.754 341 K HN -0.018 nan 8.250 nan 0.000 0.466 342 R N 0.084 120.552 120.500 -0.055 0.000 2.312 342 R HA 0.148 4.487 4.340 -0.002 0.000 0.205 342 R C -0.186 176.077 176.300 -0.062 0.000 0.904 342 R CA 0.229 56.310 56.100 -0.031 0.000 1.052 342 R CB 0.581 30.913 30.300 0.054 0.000 1.014 342 R HN 0.045 nan 8.270 nan 0.000 0.503 343 I N 1.607 122.116 120.570 -0.102 0.000 2.362 343 I HA 0.209 4.378 4.170 -0.002 0.000 0.289 343 I C -0.079 175.940 176.117 -0.163 0.000 0.994 343 I CA -0.802 60.463 61.300 -0.058 0.000 1.158 343 I CB 1.316 39.295 38.000 -0.034 0.000 1.315 343 I HN -0.066 nan 8.210 nan 0.000 0.451 344 H N 7.054 126.138 119.070 0.023 0.000 2.556 344 H HA 0.361 4.916 4.556 -0.002 0.000 0.310 344 H C -0.349 174.997 175.328 0.030 0.000 1.057 344 H CA -0.541 55.502 56.048 -0.007 0.000 1.264 344 H CB 1.906 31.645 29.762 -0.039 0.000 1.404 344 H HN 0.376 nan 8.280 nan 0.000 0.462 345 L N 4.259 125.525 121.223 0.072 0.000 2.358 345 L HA 0.093 4.432 4.340 -0.002 0.000 0.274 345 L C 1.058 177.923 176.870 -0.009 0.000 1.136 345 L CA -0.409 54.461 54.840 0.049 0.000 0.970 345 L CB 0.051 42.103 42.059 -0.012 0.000 1.314 345 L HN 0.500 nan 8.230 nan 0.000 0.427 346 N N 0.144 118.853 118.700 0.016 0.000 2.453 346 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 346 N C 1.378 176.851 175.510 -0.062 0.000 1.041 346 N CA 0.680 53.691 53.050 -0.066 0.000 0.900 346 N CB 0.245 38.705 38.487 -0.044 0.000 0.961 346 N HN 0.429 nan 8.380 nan 0.000 0.443 347 S N 0.309 116.009 115.700 0.001 0.000 2.562 347 S HA 0.059 4.528 4.470 -0.002 0.000 0.221 347 S C 0.629 175.299 174.600 0.117 0.000 0.975 347 S CA 0.114 58.350 58.200 0.059 0.000 0.918 347 S CB 0.256 63.487 63.200 0.050 0.000 0.772 347 S HN 0.339 nan 8.310 nan 0.000 0.531 348 Q N 0.632 120.430 119.800 -0.003 0.000 2.360 348 Q HA 0.409 4.748 4.340 -0.002 0.000 0.254 348 Q C -1.447 174.479 176.000 -0.122 0.000 0.975 348 Q CA -0.041 55.761 55.803 -0.001 0.000 0.912 348 Q CB 0.591 29.303 28.738 -0.043 0.000 1.212 348 Q HN 0.292 nan 8.270 nan 0.000 0.452 349 F N 4.045 124.002 119.950 0.011 0.000 2.495 349 F HA 0.383 4.909 4.527 -0.001 0.000 0.327 349 F C -1.814 174.002 175.800 0.027 0.000 1.103 349 F CA -2.609 55.408 58.000 0.028 0.000 0.949 349 F CB 1.528 40.556 39.000 0.047 0.000 1.142 349 F HN 0.401 nan 8.300 nan 0.000 0.457 350 P HA 0.093 nan 4.420 nan 0.000 0.261 350 P C 0.659 178.023 177.300 0.106 0.000 1.203 350 P CA 0.812 63.973 63.100 0.102 0.000 0.767 350 P CB 0.466 32.212 31.700 0.077 0.000 0.785 351 G N 2.571 111.420 108.800 0.081 0.000 2.179 351 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 351 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 351 G C 0.179 175.121 174.900 0.071 0.000 0.977 351 G CA 0.121 45.260 45.100 0.066 0.000 0.641 351 G HN 0.602 nan 8.290 nan 0.000 0.533 352 T N 1.163 115.777 114.554 0.100 0.000 2.767 352 T HA 0.505 4.854 4.350 -0.002 0.000 0.288 352 T C 0.299 175.043 174.700 0.074 0.000 0.963 352 T CA -0.201 61.950 62.100 0.086 0.000 1.019 352 T CB 1.806 70.735 68.868 0.102 0.000 0.923 352 T HN 0.457 nan 8.240 nan 0.000 0.468 353 Q N 3.119 122.948 119.800 0.049 0.000 2.361 353 Q HA 0.197 4.536 4.340 -0.002 0.000 0.276 353 Q C 0.042 176.070 176.000 0.047 0.000 1.022 353 Q CA 0.014 55.842 55.803 0.042 0.000 0.898 353 Q CB 0.507 29.262 28.738 0.028 0.000 1.246 353 Q HN 0.671 nan 8.270 nan 0.000 0.410 354 R N 2.386 122.915 120.500 0.048 0.000 2.867 354 R HA 0.516 4.855 4.340 -0.002 0.000 0.268 354 R C -0.768 175.556 176.300 0.041 0.000 1.014 354 R CA -1.068 55.061 56.100 0.048 0.000 0.946 354 R CB 0.608 30.944 30.300 0.060 0.000 1.208 354 R HN 0.460 nan 8.270 nan 0.000 0.477 355 L N 2.123 123.371 121.223 0.042 0.000 2.543 355 L HA 0.038 4.377 4.340 -0.002 0.000 0.285 355 L C -1.111 175.784 176.870 0.041 0.000 1.236 355 L CA -1.121 53.744 54.840 0.043 0.000 0.871 355 L CB 0.409 42.498 42.059 0.049 0.000 1.121 355 L HN 0.594 nan 8.230 nan 0.000 0.501 356 P HA -0.129 nan 4.420 nan 0.000 0.223 356 P C 0.492 177.811 177.300 0.031 0.000 1.151 356 P CA 1.168 64.288 63.100 0.033 0.000 0.787 356 P CB 0.054 31.776 31.700 0.036 0.000 0.788 357 N N -1.045 117.680 118.700 0.042 0.000 2.236 357 N HA 0.017 4.756 4.740 -0.002 0.000 0.196 357 N C -0.266 175.278 175.510 0.057 0.000 1.114 357 N CA 0.193 53.270 53.050 0.045 0.000 0.859 357 N CB -0.429 38.090 38.487 0.053 0.000 0.982 357 N HN -0.122 nan 8.380 nan 0.000 0.493 358 T N 0.985 115.572 114.554 0.055 0.000 2.771 358 T HA 0.338 4.687 4.350 -0.002 0.000 0.281 358 T C -0.935 173.801 174.700 0.060 0.000 0.982 358 T CA -0.498 61.639 62.100 0.062 0.000 0.978 358 T CB 1.439 70.342 68.868 0.058 0.000 0.930 358 T HN 0.268 nan 8.240 nan 0.000 0.447 359 C N 6.013 125.362 119.300 0.081 0.000 2.455 359 C HA 0.487 4.946 4.460 -0.002 0.000 0.321 359 C C -0.243 174.863 174.990 0.194 0.000 1.102 359 C CA -1.061 58.022 59.018 0.108 0.000 1.413 359 C CB -0.882 26.900 27.740 0.069 0.000 1.952 359 C HN 0.868 nan 8.230 nan 0.000 0.428 360 N N 4.988 123.775 118.700 0.146 0.000 2.422 360 N HA 0.629 5.368 4.740 -0.002 0.000 0.266 360 N C -0.861 174.763 175.510 0.191 0.000 1.007 360 N CA 0.078 53.197 53.050 0.115 0.000 0.941 360 N CB 0.874 39.373 38.487 0.020 0.000 1.115 360 N HN 0.738 nan 8.380 nan 0.000 0.492 361 F N 0.015 119.938 119.950 -0.046 0.000 2.686 361 F HA 0.634 5.160 4.527 -0.002 0.000 0.311 361 F C -1.203 174.559 175.800 -0.064 0.000 1.128 361 F CA -0.895 57.076 58.000 -0.049 0.000 0.946 361 F CB 1.004 39.973 39.000 -0.053 0.000 1.336 361 F HN 0.075 nan 8.300 nan 0.000 0.457 362 S N 1.731 117.371 115.700 -0.100 0.000 2.526 362 S HA 0.700 5.168 4.470 -0.002 0.000 0.293 362 S C -0.877 173.712 174.600 -0.019 0.000 1.092 362 S CA -0.677 57.404 58.200 -0.200 0.000 0.980 362 S CB 1.681 64.802 63.200 -0.130 0.000 1.048 362 S HN 0.589 nan 8.310 nan 0.000 0.483 363 I N 2.187 122.672 120.570 -0.143 0.000 2.336 363 I HA 0.392 4.561 4.170 -0.002 0.000 0.292 363 I C 0.592 176.662 176.117 -0.079 0.000 0.991 363 I CA -0.603 60.614 61.300 -0.137 0.000 1.227 363 I CB 0.965 38.758 38.000 -0.346 0.000 1.366 363 I HN 0.413 nan 8.210 nan 0.000 0.466 364 R N 4.355 124.850 120.500 -0.007 0.000 2.489 364 R HA 0.510 4.849 4.340 -0.002 0.000 0.287 364 R C -0.144 176.149 176.300 -0.012 0.000 1.053 364 R CA 0.217 56.330 56.100 0.023 0.000 1.036 364 R CB 0.598 30.937 30.300 0.065 0.000 0.966 364 R HN 0.965 nan 8.270 nan 0.000 0.432 365 G N 5.061 113.849 108.800 -0.021 0.000 2.238 365 G HA2 0.015 3.974 3.960 -0.002 0.000 0.276 365 G HA3 0.015 3.974 3.960 -0.002 0.000 0.276 365 G C -2.454 172.425 174.900 -0.035 0.000 1.744 365 G CA -0.911 44.177 45.100 -0.020 0.000 0.912 365 G HN 0.441 nan 8.290 nan 0.000 0.744 366 P HA -0.093 nan 4.420 nan 0.000 0.222 366 P C 1.292 178.572 177.300 -0.034 0.000 1.147 366 P CA 0.704 63.790 63.100 -0.022 0.000 0.790 366 P CB 0.315 32.013 31.700 -0.003 0.000 0.780 367 R N -0.485 119.994 120.500 -0.035 0.000 2.310 367 R HA 0.211 4.550 4.340 -0.002 0.000 0.202 367 R C 1.282 177.535 176.300 -0.079 0.000 0.933 367 R CA 0.222 56.294 56.100 -0.046 0.000 1.054 367 R CB -0.169 30.112 30.300 -0.031 0.000 0.985 367 R HN 0.329 nan 8.270 nan 0.000 0.489 368 L N 2.070 123.238 121.223 -0.090 0.000 3.001 368 L HA 0.190 4.529 4.340 -0.002 0.000 0.234 368 L C -0.205 176.568 176.870 -0.161 0.000 1.321 368 L CA -0.396 54.372 54.840 -0.120 0.000 1.138 368 L CB -0.152 41.839 42.059 -0.113 0.000 1.503 368 L HN -0.163 nan 8.230 nan 0.000 0.487 369 Q N 0.395 120.090 119.800 -0.174 0.000 2.386 369 Q HA 0.061 4.400 4.340 -0.002 0.000 0.282 369 Q C 1.488 177.351 176.000 -0.228 0.000 1.050 369 Q CA 0.907 56.595 55.803 -0.193 0.000 0.918 369 Q CB 0.957 29.591 28.738 -0.174 0.000 1.266 369 Q HN 0.376 nan 8.270 nan 0.000 0.423 370 G N 1.949 110.653 108.800 -0.161 0.000 2.514 370 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.217 370 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.217 370 G C 1.071 175.902 174.900 -0.115 0.000 1.198 370 G CA 1.315 46.327 45.100 -0.147 0.000 0.780 370 G HN 0.943 nan 8.290 nan 0.000 0.565 371 H N 0.178 119.201 119.070 -0.078 0.000 2.421 371 H HA -0.015 4.540 4.556 -0.002 0.000 0.298 371 H C 2.532 177.835 175.328 -0.041 0.000 1.087 371 H CA 1.559 57.576 56.048 -0.051 0.000 1.330 371 H CB -0.982 28.758 29.762 -0.036 0.000 1.388 371 H HN 0.288 nan 8.280 nan 0.000 0.526 372 V N 1.362 120.904 119.914 -0.621 0.000 2.379 372 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 372 V C 2.532 178.521 176.094 -0.175 0.000 1.044 372 V CA 1.421 63.497 62.300 -0.373 0.000 1.036 372 V CB -0.780 30.806 31.823 -0.394 0.000 0.664 372 V HN 0.267 nan 8.190 nan 0.000 0.453 373 V N 0.458 120.272 119.914 -0.166 0.000 2.332 373 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 373 V C 2.578 178.640 176.094 -0.054 0.000 1.055 373 V CA 2.596 64.838 62.300 -0.097 0.000 1.038 373 V CB -0.673 31.080 31.823 -0.117 0.000 0.651 373 V HN 0.547 nan 8.190 nan 0.000 0.450 374 L N -0.078 121.113 121.223 -0.053 0.000 2.141 374 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 374 L C 2.657 179.527 176.870 0.000 0.000 1.094 374 L CA 1.355 56.186 54.840 -0.015 0.000 0.763 374 L CB -0.707 41.348 42.059 -0.007 0.000 0.908 374 L HN 0.370 nan 8.230 nan 0.000 0.437 375 A N -0.804 122.012 122.820 -0.007 0.000 2.015 375 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 375 A C 2.111 179.698 177.584 0.006 0.000 1.163 375 A CA 1.116 53.158 52.037 0.007 0.000 0.646 375 A CB -0.174 18.832 19.000 0.011 0.000 0.806 375 A HN 0.392 nan 8.150 nan 0.000 0.448 376 Q N -0.912 118.887 119.800 -0.002 0.000 2.424 376 Q HA 0.088 4.427 4.340 -0.002 0.000 0.204 376 Q C 0.455 176.467 176.000 0.020 0.000 0.933 376 Q CA 0.121 55.929 55.803 0.008 0.000 0.929 376 Q CB -0.694 28.046 28.738 0.003 0.000 1.037 376 Q HN 0.612 nan 8.270 nan 0.000 0.511 377 C N 1.462 120.777 119.300 0.024 0.000 2.644 377 C HA 0.212 4.671 4.460 -0.002 0.000 0.417 377 C C 1.683 176.694 174.990 0.035 0.000 1.304 377 C CA -0.254 58.786 59.018 0.037 0.000 2.035 377 C CB 0.152 27.917 27.740 0.041 0.000 2.673 377 C HN 0.399 nan 8.230 nan 0.000 0.602 378 R N 1.731 122.254 120.500 0.039 0.000 2.404 378 R HA 0.164 4.503 4.340 -0.002 0.000 0.237 378 R C 0.823 177.148 176.300 0.042 0.000 0.907 378 R CA 0.187 56.308 56.100 0.036 0.000 1.063 378 R CB 0.335 30.653 30.300 0.031 0.000 1.134 378 R HN 0.642 nan 8.270 nan 0.000 0.529 379 V N 0.288 120.232 119.914 0.050 0.000 2.996 379 V HA 0.078 4.197 4.120 -0.002 0.000 0.235 379 V C 0.414 176.547 176.094 0.066 0.000 1.205 379 V CA -0.049 62.286 62.300 0.057 0.000 1.225 379 V CB 0.128 31.987 31.823 0.060 0.000 0.995 379 V HN 0.087 nan 8.190 nan 0.000 0.484 380 L N 2.251 123.513 121.223 0.065 0.000 2.455 380 L HA 0.266 4.605 4.340 -0.002 0.000 0.272 380 L C -0.292 176.608 176.870 0.050 0.000 1.174 380 L CA 1.014 55.892 54.840 0.063 0.000 0.869 380 L CB 0.214 42.313 42.059 0.067 0.000 1.130 380 L HN 0.244 nan 8.230 nan 0.000 0.474 381 M N 6.301 125.927 119.600 0.043 0.000 2.078 381 M HA 0.683 5.162 4.480 -0.002 0.000 0.320 381 M C -0.251 176.004 176.300 -0.074 0.000 0.969 381 M CA -0.204 55.114 55.300 0.029 0.000 0.929 381 M CB 1.503 34.175 32.600 0.121 0.000 1.504 381 M HN 0.819 nan 8.290 nan 0.000 0.419 382 A N 2.108 124.892 122.820 -0.061 0.000 3.065 382 A HA 0.988 5.307 4.320 -0.002 0.000 0.293 382 A C -0.805 176.743 177.584 -0.061 0.000 1.213 382 A CA -0.329 51.649 52.037 -0.098 0.000 0.667 382 A CB 1.361 20.333 19.000 -0.046 0.000 1.412 382 A HN 0.747 nan 8.150 nan 0.000 0.601 383 S N -2.165 113.505 115.700 -0.050 0.000 2.705 383 S HA 0.556 5.025 4.470 -0.002 0.000 0.280 383 S C 0.015 174.595 174.600 -0.033 0.000 1.174 383 S CA 0.201 58.384 58.200 -0.028 0.000 0.823 383 S CB 0.902 64.089 63.200 -0.021 0.000 1.162 383 S HN 2.071 nan 8.310 nan 0.000 0.487 384 V N -2.066 117.838 119.914 -0.016 0.000 3.528 384 V HA 0.759 4.878 4.120 -0.002 0.000 0.294 384 V C 0.769 176.858 176.094 -0.007 0.000 1.404 384 V CA 0.830 63.113 62.300 -0.029 0.000 1.065 384 V CB -0.509 31.307 31.823 -0.013 0.000 0.904 384 V HN 1.579 nan 8.190 nan 0.000 0.435 385 G N -0.274 108.536 108.800 0.017 0.000 2.399 385 G HA2 0.527 4.486 3.960 -0.002 0.000 0.256 385 G HA3 0.527 4.486 3.960 -0.002 0.000 0.256 385 G C -0.533 174.406 174.900 0.064 0.000 1.236 385 G CA -0.221 44.911 45.100 0.053 0.000 0.914 385 G HN 0.991 nan 8.290 nan 0.000 0.482 386 A N -0.021 122.862 122.820 0.104 0.000 2.520 386 A HA 0.709 5.028 4.320 -0.002 0.000 0.245 386 A C 1.242 178.818 177.584 -0.012 0.000 1.072 386 A CA 1.158 53.218 52.037 0.039 0.000 0.761 386 A CB -0.222 18.755 19.000 -0.038 0.000 1.004 386 A HN 2.379 nan 8.150 nan 0.000 0.499 396 P HA 0.224 nan 4.420 nan 0.000 0.272 396 P C -0.726 176.577 177.300 0.004 0.000 1.223 396 P CA -0.637 62.467 63.100 0.007 0.000 0.784 396 P CB 0.789 32.500 31.700 0.019 0.000 0.923 397 S N 2.106 117.803 115.700 -0.005 0.000 2.546 397 S HA 0.059 4.528 4.470 -0.002 0.000 0.290 397 S C -1.378 173.226 174.600 0.007 0.000 1.262 397 S CA -0.881 57.318 58.200 -0.000 0.000 1.083 397 S CB -0.220 62.997 63.200 0.028 0.000 0.859 397 S HN 0.217 nan 8.310 nan 0.000 0.495 398 P HA -0.100 nan 4.420 nan 0.000 0.216 398 P C 1.576 178.880 177.300 0.008 0.000 1.150 398 P CA 0.633 63.712 63.100 -0.035 0.000 0.837 398 P CB 0.001 31.639 31.700 -0.104 0.000 0.786 399 V N -0.282 119.654 119.914 0.037 0.000 2.255 399 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 399 V C 2.495 178.734 176.094 0.242 0.000 1.051 399 V CA 1.740 64.111 62.300 0.118 0.000 1.018 399 V CB -1.263 30.663 31.823 0.172 0.000 0.641 399 V HN 0.077 nan 8.190 nan 0.000 0.445 400 L N -0.821 120.527 121.223 0.209 0.000 2.042 400 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 400 L C 2.421 179.413 176.870 0.203 0.000 1.076 400 L CA 1.555 56.532 54.840 0.228 0.000 0.749 400 L CB -0.535 41.578 42.059 0.090 0.000 0.893 400 L HN 0.332 nan 8.230 nan 0.000 0.432 401 L N -1.050 120.246 121.223 0.121 0.000 2.083 401 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 401 L C 2.644 179.568 176.870 0.090 0.000 1.083 401 L CA 1.038 55.938 54.840 0.099 0.000 0.752 401 L CB -0.517 41.586 42.059 0.072 0.000 0.899 401 L HN 0.188 nan 8.230 nan 0.000 0.433 402 S N -1.392 114.344 115.700 0.060 0.000 2.423 402 S HA -0.152 4.317 4.470 -0.002 0.000 0.231 402 S C 1.681 176.261 174.600 -0.033 0.000 1.014 402 S CA 0.962 59.150 58.200 -0.020 0.000 0.965 402 S CB -0.291 62.851 63.200 -0.097 0.000 0.785 402 S HN 0.376 nan 8.310 nan 0.000 0.495 403 Y N 1.120 121.460 120.300 0.067 0.000 2.578 403 Y HA 0.167 4.716 4.550 -0.002 0.000 0.297 403 Y C 1.846 177.846 175.900 0.166 0.000 1.176 403 Y CA 0.298 58.467 58.100 0.115 0.000 1.315 403 Y CB -0.148 38.426 38.460 0.191 0.000 1.031 403 Y HN 0.382 nan 8.280 nan 0.000 0.524 404 G N -0.027 108.910 108.800 0.228 0.000 2.136 404 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 404 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 404 G C -0.103 174.887 174.900 0.150 0.000 0.989 404 G CA 0.113 45.314 45.100 0.168 0.000 0.682 404 G HN 0.092 nan 8.290 nan 0.000 0.522 405 V N 2.431 122.439 119.914 0.157 0.000 2.485 405 V HA 0.291 4.409 4.120 -0.002 0.000 0.287 405 V C -0.912 175.201 176.094 0.032 0.000 1.022 405 V CA -0.778 61.560 62.300 0.064 0.000 1.067 405 V CB 0.794 32.642 31.823 0.041 0.000 0.967 405 V HN 0.243 nan 8.190 nan 0.000 0.479 406 P HA 0.032 nan 4.420 nan 0.000 0.269 406 P C 0.579 177.889 177.300 0.018 0.000 1.215 406 P CA -0.202 62.910 63.100 0.021 0.000 0.780 406 P CB 0.481 32.175 31.700 -0.011 0.000 0.898 407 F N 2.846 122.771 119.950 -0.042 0.000 2.134 407 F HA -0.243 4.283 4.527 -0.002 0.000 0.299 407 F C 1.653 177.418 175.800 -0.057 0.000 1.097 407 F CA 2.235 60.211 58.000 -0.040 0.000 1.264 407 F CB -0.514 38.469 39.000 -0.028 0.000 1.001 407 F HN 0.277 nan 8.300 nan 0.000 0.479 408 D N 0.223 120.522 120.400 -0.168 0.000 2.178 408 D HA -0.166 4.473 4.640 -0.002 0.000 0.201 408 D C 2.018 178.122 176.300 -0.327 0.000 0.980 408 D CA 1.696 55.537 54.000 -0.265 0.000 0.842 408 D CB -1.137 39.633 40.800 -0.050 0.000 0.948 408 D HN 0.327 nan 8.370 nan 0.000 0.472 409 V N 0.970 120.696 119.914 -0.313 0.000 2.379 409 V HA -0.004 4.115 4.120 -0.002 0.000 0.243 409 V C 2.795 178.709 176.094 -0.300 0.000 1.035 409 V CA 1.391 63.473 62.300 -0.364 0.000 1.035 409 V CB -0.877 30.650 31.823 -0.493 0.000 0.673 409 V HN 0.365 nan 8.190 nan 0.000 0.457 410 A N 0.071 122.731 122.820 -0.268 0.000 1.940 410 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 410 A C 2.382 179.811 177.584 -0.258 0.000 1.176 410 A CA 2.023 53.937 52.037 -0.205 0.000 0.631 410 A CB -0.619 18.311 19.000 -0.116 0.000 0.814 410 A HN 0.447 nan 8.150 nan 0.000 0.446 411 R N -0.475 119.770 120.500 -0.426 0.000 2.120 411 R HA -0.129 4.210 4.340 -0.002 0.000 0.234 411 R C 0.567 176.718 176.300 -0.249 0.000 1.123 411 R CA 1.587 57.447 56.100 -0.400 0.000 0.975 411 R CB -0.144 29.766 30.300 -0.649 0.000 0.866 411 R HN 0.489 nan 8.270 nan 0.000 0.446 412 N N -0.251 118.295 118.700 -0.257 0.000 2.270 412 N HA 0.120 4.859 4.740 -0.002 0.000 0.198 412 N C -0.750 174.602 175.510 -0.263 0.000 1.117 412 N CA 0.247 53.159 53.050 -0.229 0.000 0.845 412 N CB 1.055 39.418 38.487 -0.208 0.000 0.980 412 N HN 0.166 nan 8.380 nan 0.000 0.486 413 A N 0.487 123.163 122.820 -0.241 0.000 2.388 413 A HA 0.547 4.866 4.320 -0.002 0.000 0.257 413 A C -0.266 177.142 177.584 -0.294 0.000 1.095 413 A CA -0.090 51.784 52.037 -0.271 0.000 0.791 413 A CB 0.214 19.106 19.000 -0.179 0.000 1.029 413 A HN 0.233 nan 8.150 nan 0.000 0.489 414 L N 1.919 122.875 121.223 -0.444 0.000 2.386 414 L HA 0.562 4.901 4.340 -0.002 0.000 0.271 414 L C 0.413 177.141 176.870 -0.236 0.000 0.993 414 L CA -0.473 54.142 54.840 -0.375 0.000 0.819 414 L CB 1.992 43.703 42.059 -0.580 0.000 1.294 414 L HN 0.807 nan 8.230 nan 0.000 0.414 415 R N 2.783 123.226 120.500 -0.094 0.000 2.246 415 R HA 0.571 4.910 4.340 -0.002 0.000 0.332 415 R C -1.604 174.709 176.300 0.022 0.000 0.974 415 R CA -0.750 55.342 56.100 -0.013 0.000 0.837 415 R CB 0.780 31.077 30.300 -0.005 0.000 1.145 415 R HN 0.414 nan 8.270 nan 0.000 0.467 416 L N 3.185 124.468 121.223 0.100 0.000 2.296 416 L HA 0.397 4.736 4.340 -0.002 0.000 0.286 416 L C -0.478 176.440 176.870 0.081 0.000 1.023 416 L CA 0.006 54.902 54.840 0.094 0.000 0.812 416 L CB 1.983 44.144 42.059 0.170 0.000 1.223 416 L HN 0.629 nan 8.230 nan 0.000 0.421 417 S N 2.344 118.080 115.700 0.061 0.000 2.707 417 S HA 0.767 5.236 4.470 -0.002 0.000 0.303 417 S C -0.330 174.395 174.600 0.210 0.000 1.132 417 S CA -0.875 57.388 58.200 0.106 0.000 1.046 417 S CB 1.293 64.549 63.200 0.094 0.000 1.004 417 S HN 0.447 nan 8.310 nan 0.000 0.483 418 V N 1.004 121.024 119.914 0.176 0.000 3.262 418 V HA 1.047 5.166 4.120 -0.002 0.000 0.313 418 V C 0.539 176.599 176.094 -0.057 0.000 1.070 418 V CA 0.087 62.500 62.300 0.189 0.000 1.049 418 V CB 0.895 32.775 31.823 0.095 0.000 1.157 418 V HN 1.150 nan 8.190 nan 0.000 0.454 419 G N 0.270 108.813 108.800 -0.428 0.000 3.135 419 G HA2 0.432 4.391 3.960 -0.002 0.000 0.278 419 G HA3 0.432 4.391 3.960 -0.002 0.000 0.278 419 G C 0.149 174.903 174.900 -0.243 0.000 1.302 419 G CA -0.715 43.897 45.100 -0.814 0.000 0.880 419 G HN 0.681 nan 8.290 nan 0.000 0.574 420 R N -0.397 119.952 120.500 -0.251 0.000 2.096 420 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 420 R C 2.599 178.792 176.300 -0.178 0.000 1.127 420 R CA 1.949 57.920 56.100 -0.216 0.000 0.968 420 R CB -0.161 29.807 30.300 -0.554 0.000 0.861 420 R HN 0.464 nan 8.270 nan 0.000 0.440 421 S N -0.638 115.035 115.700 -0.044 0.000 2.535 421 S HA 0.044 4.513 4.470 -0.002 0.000 0.214 421 S C 0.582 175.275 174.600 0.156 0.000 0.980 421 S CA -0.372 57.841 58.200 0.022 0.000 0.907 421 S CB 0.262 63.518 63.200 0.092 0.000 0.790 421 S HN -0.019 nan 8.310 nan 0.000 0.510 422 T N 4.071 118.774 114.554 0.249 0.000 2.902 422 T HA 0.356 4.705 4.350 -0.002 0.000 0.301 422 T C 0.400 175.272 174.700 0.286 0.000 1.012 422 T CA 0.418 62.677 62.100 0.265 0.000 1.151 422 T CB 0.707 69.708 68.868 0.223 0.000 0.946 422 T HN 0.631 nan 8.240 nan 0.000 0.542 423 T N 0.834 115.498 114.554 0.183 0.000 2.940 423 T HA 0.452 4.801 4.350 -0.002 0.000 0.288 423 T C 1.286 176.028 174.700 0.069 0.000 1.033 423 T CA -1.239 60.938 62.100 0.129 0.000 1.033 423 T CB 1.654 70.581 68.868 0.099 0.000 1.079 423 T HN 0.477 nan 8.240 nan 0.000 0.496 424 R N 0.588 121.073 120.500 -0.025 0.000 2.103 424 R HA -0.096 4.243 4.340 -0.002 0.000 0.242 424 R C 2.684 179.015 176.300 0.052 0.000 1.142 424 R CA 1.539 57.578 56.100 -0.101 0.000 0.960 424 R CB -0.924 29.074 30.300 -0.503 0.000 0.858 424 R HN 0.831 nan 8.270 nan 0.000 0.439 425 A N 1.284 124.123 122.820 0.033 0.000 1.933 425 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 425 A C 1.891 179.533 177.584 0.096 0.000 1.175 425 A CA 1.446 53.522 52.037 0.066 0.000 0.628 425 A CB -0.335 18.692 19.000 0.045 0.000 0.814 425 A HN 0.345 nan 8.150 nan 0.000 0.444 426 E N -0.438 119.822 120.200 0.101 0.000 2.110 426 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 426 E C 1.954 178.629 176.600 0.125 0.000 0.988 426 E CA 1.146 57.614 56.400 0.113 0.000 0.804 426 E CB -0.244 29.533 29.700 0.128 0.000 0.745 426 E HN 0.417 nan 8.360 nan 0.000 0.458 427 V N 2.020 122.028 119.914 0.156 0.000 2.343 427 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 427 V C 1.745 177.918 176.094 0.131 0.000 1.051 427 V CA 1.916 64.314 62.300 0.164 0.000 1.036 427 V CB -0.398 31.589 31.823 0.274 0.000 0.654 427 V HN 0.215 nan 8.190 nan 0.000 0.451 428 D N 0.043 120.543 120.400 0.168 0.000 2.097 428 D HA -0.126 4.513 4.640 -0.002 0.000 0.195 428 D C 2.182 178.525 176.300 0.070 0.000 0.989 428 D CA 1.184 55.250 54.000 0.111 0.000 0.827 428 D CB -0.252 40.626 40.800 0.131 0.000 0.966 428 D HN 0.333 nan 8.370 nan 0.000 0.456 429 L N 0.459 121.728 121.223 0.077 0.000 2.079 429 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 429 L C 2.542 179.452 176.870 0.067 0.000 1.081 429 L CA 0.647 55.526 54.840 0.065 0.000 0.752 429 L CB -0.292 41.808 42.059 0.069 0.000 0.896 429 L HN -0.048 nan 8.230 nan 0.000 0.433 430 V N -1.015 118.946 119.914 0.079 0.000 2.453 430 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 430 V C 2.294 178.443 176.094 0.091 0.000 1.048 430 V CA 1.118 63.469 62.300 0.086 0.000 1.049 430 V CB 0.290 32.169 31.823 0.093 0.000 0.672 430 V HN 0.185 nan 8.190 nan 0.000 0.457 431 V N -0.697 119.258 119.914 0.069 0.000 2.453 431 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 431 V C 2.347 178.469 176.094 0.048 0.000 1.048 431 V CA 1.685 64.027 62.300 0.070 0.000 1.049 431 V CB -0.560 31.262 31.823 -0.002 0.000 0.672 431 V HN 0.538 nan 8.190 nan 0.000 0.457 432 Q N -0.364 119.448 119.800 0.020 0.000 2.124 432 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 432 Q C 2.094 178.116 176.000 0.036 0.000 0.977 432 Q CA 1.939 57.744 55.803 0.002 0.000 0.850 432 Q CB -0.212 28.529 28.738 0.005 0.000 0.901 432 Q HN 0.636 nan 8.270 nan 0.000 0.429 433 D N 0.183 120.620 120.400 0.061 0.000 2.097 433 D HA -0.144 4.494 4.640 -0.002 0.000 0.195 433 D C 1.661 178.024 176.300 0.104 0.000 0.989 433 D CA 1.027 55.070 54.000 0.072 0.000 0.827 433 D CB -0.055 40.789 40.800 0.072 0.000 0.966 433 D HN 0.177 nan 8.370 nan 0.000 0.456 434 L N 0.111 121.429 121.223 0.157 0.000 2.046 434 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 434 L C 2.633 179.715 176.870 0.353 0.000 1.077 434 L CA 1.089 56.081 54.840 0.254 0.000 0.747 434 L CB -0.442 41.828 42.059 0.352 0.000 0.896 434 L HN 0.067 nan 8.230 nan 0.000 0.432 435 K N 0.495 121.036 120.400 0.235 0.000 2.009 435 K HA -0.290 4.029 4.320 -0.002 0.000 0.210 435 K C 2.177 178.828 176.600 0.085 0.000 1.049 435 K CA 2.237 58.557 56.287 0.056 0.000 0.929 435 K CB -0.042 32.352 32.500 -0.176 0.000 0.714 435 K HN 0.367 nan 8.250 nan 0.000 0.440 436 Q N 0.037 119.873 119.800 0.059 0.000 2.170 436 Q HA -0.060 4.279 4.340 -0.002 0.000 0.203 436 Q C 1.722 177.758 176.000 0.060 0.000 0.976 436 Q CA 1.700 57.530 55.803 0.045 0.000 0.858 436 Q CB -0.485 28.272 28.738 0.031 0.000 0.907 436 Q HN 0.315 nan 8.270 nan 0.000 0.433 437 A N 0.707 123.575 122.820 0.081 0.000 1.897 437 A HA -0.032 4.287 4.320 -0.002 0.000 0.215 437 A C 2.343 179.965 177.584 0.064 0.000 1.181 437 A CA 1.367 53.442 52.037 0.063 0.000 0.620 437 A CB -0.775 18.260 19.000 0.059 0.000 0.821 437 A HN 0.243 nan 8.150 nan 0.000 0.443 438 V N -0.021 119.962 119.914 0.115 0.000 2.358 438 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 438 V C 3.065 179.213 176.094 0.091 0.000 1.047 438 V CA 1.861 64.231 62.300 0.116 0.000 1.035 438 V CB -1.228 30.744 31.823 0.249 0.000 0.658 438 V HN 0.604 nan 8.190 nan 0.000 0.452 439 A N -0.965 121.910 122.820 0.092 0.000 1.908 439 A HA -0.324 3.995 4.320 -0.002 0.000 0.218 439 A C 2.190 179.795 177.584 0.035 0.000 1.181 439 A CA 2.168 54.237 52.037 0.054 0.000 0.627 439 A CB -0.553 18.469 19.000 0.036 0.000 0.818 439 A HN 0.608 nan 8.150 nan 0.000 0.445 440 Q N -0.670 119.149 119.800 0.032 0.000 2.061 440 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 440 Q C 2.048 178.056 176.000 0.013 0.000 0.984 440 Q CA 1.722 57.536 55.803 0.019 0.000 0.846 440 Q CB -0.312 28.436 28.738 0.018 0.000 0.902 440 Q HN 0.711 nan 8.270 nan 0.000 0.421 441 L N 0.147 121.377 121.223 0.011 0.000 2.291 441 L HA -0.137 4.201 4.340 -0.002 0.000 0.214 441 L C 1.835 178.707 176.870 0.003 0.000 1.120 441 L CA 0.818 55.657 54.840 -0.002 0.000 0.799 441 L CB -0.157 41.892 42.059 -0.016 0.000 0.925 441 L HN 0.209 nan 8.230 nan 0.000 0.446 442 E N -0.528 119.680 120.200 0.014 0.000 2.371 442 E HA -0.045 4.304 4.350 -0.002 0.000 0.194 442 E C 0.385 176.992 176.600 0.012 0.000 1.012 442 E CA -0.056 56.354 56.400 0.016 0.000 0.860 442 E CB 0.238 29.955 29.700 0.028 0.000 0.811 442 E HN 0.451 nan 8.360 nan 0.000 0.502 443 D N 0.000 120.407 120.400 0.011 0.000 6.856 443 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 443 D CA 0.000 54.005 54.000 0.009 0.000 0.868 443 D CB 0.000 40.805 40.800 0.009 0.000 0.688 443 D HN 0.000 nan 8.370 nan 0.000 0.683