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 1xu9_1_A DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY STSYNMDRF 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.023 176.000 0.038 0.000 1.003 21 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 21 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 22 P HA 0.280 nan 4.420 nan 0.000 0.277 22 P C -0.663 176.657 177.300 0.034 0.000 1.240 22 P CA -0.360 62.762 63.100 0.037 0.000 0.798 22 P CB 0.671 32.392 31.700 0.035 0.000 0.979 23 L N 2.514 123.760 121.223 0.039 0.000 2.455 23 L HA 0.104 4.459 4.340 0.024 0.000 0.272 23 L C 1.210 178.100 176.870 0.034 0.000 1.174 23 L CA -0.009 54.852 54.840 0.035 0.000 0.869 23 L CB -0.296 41.788 42.059 0.041 0.000 1.130 23 L HN 0.296 nan 8.230 nan 0.000 0.474 24 N N 3.281 121.996 118.700 0.025 0.000 2.597 24 N HA 0.084 4.838 4.740 0.024 0.000 0.269 24 N C -0.511 175.011 175.510 0.021 0.000 1.204 24 N CA 0.089 53.151 53.050 0.021 0.000 0.947 24 N CB 0.141 38.637 38.487 0.014 0.000 1.258 24 N HN 0.658 nan 8.380 nan 0.000 0.508 25 E N -0.714 119.503 120.200 0.029 0.000 2.359 25 E HA 0.284 4.648 4.350 0.024 0.000 0.266 25 E C -0.668 175.958 176.600 0.045 0.000 0.920 25 E CA -0.852 55.563 56.400 0.026 0.000 0.788 25 E CB 1.888 31.596 29.700 0.013 0.000 1.279 25 E HN 0.057 nan 8.360 nan 0.000 0.438 26 E N 1.118 121.341 120.200 0.040 0.000 2.383 26 E HA 0.066 4.430 4.350 0.024 0.000 0.264 26 E C -0.994 175.658 176.600 0.086 0.000 1.050 26 E CA -0.405 56.036 56.400 0.068 0.000 0.896 26 E CB 0.577 30.306 29.700 0.047 0.000 0.982 26 E HN 0.352 nan 8.360 nan 0.000 0.424 27 F N 3.643 123.593 119.950 -0.001 0.000 2.572 27 F HA 0.135 4.677 4.527 0.025 0.000 0.370 27 F C -0.137 175.660 175.800 -0.005 0.000 1.103 27 F CA 0.369 58.367 58.000 -0.005 0.000 1.286 27 F CB 0.471 39.464 39.000 -0.011 0.000 1.105 27 F HN 0.347 nan 8.300 nan 0.000 0.583 28 R N 6.881 126.797 120.500 -0.973 0.000 2.628 28 R HA 0.270 4.624 4.340 0.024 0.000 0.288 28 R C -1.994 173.629 176.300 -1.129 0.000 0.980 28 R CA -1.752 53.905 56.100 -0.738 0.000 0.891 28 R CB 1.604 31.687 30.300 -0.361 0.000 1.188 28 R HN 0.359 nan 8.270 nan 0.000 0.450 29 P HA -0.161 nan 4.420 nan 0.000 0.219 29 P C 0.198 177.382 177.300 -0.193 0.000 1.146 29 P CA 1.245 64.193 63.100 -0.253 0.000 0.808 29 P CB 0.425 32.127 31.700 0.004 0.000 0.779 30 E N -0.762 119.316 120.200 -0.203 0.000 2.333 30 E HA -0.078 4.286 4.350 0.024 0.000 0.198 30 E C 1.993 178.519 176.600 -0.124 0.000 1.007 30 E CA 0.856 57.180 56.400 -0.126 0.000 0.845 30 E CB -0.869 28.768 29.700 -0.106 0.000 0.766 30 E HN 0.291 nan 8.360 nan 0.000 0.507 31 M N -0.370 119.106 119.600 -0.207 0.000 2.358 31 M HA -0.111 4.384 4.480 0.024 0.000 0.264 31 M C 0.913 177.199 176.300 -0.023 0.000 1.064 31 M CA 0.815 56.038 55.300 -0.127 0.000 1.093 31 M CB 0.191 32.679 32.600 -0.185 0.000 1.401 31 M HN 0.111 nan 8.290 nan 0.000 0.440 32 L N -0.680 120.544 121.223 0.001 0.000 2.616 32 L HA 0.183 4.537 4.340 0.024 0.000 0.229 32 L C 0.839 177.730 176.870 0.036 0.000 1.110 32 L CA 0.467 55.341 54.840 0.057 0.000 0.884 32 L CB -0.606 41.523 42.059 0.116 0.000 1.115 32 L HN 0.306 nan 8.230 nan 0.000 0.481 33 Q N 0.263 120.066 119.800 0.006 0.000 2.247 33 Q HA 0.229 4.583 4.340 0.024 0.000 0.288 33 Q C 1.216 177.225 176.000 0.015 0.000 1.079 33 Q CA 1.018 56.819 55.803 -0.004 0.000 0.932 33 Q CB 0.352 29.080 28.738 -0.018 0.000 1.133 33 Q HN 0.485 nan 8.270 nan 0.000 0.377 34 G N 3.182 111.987 108.800 0.010 0.000 2.189 34 G HA2 -0.247 3.727 3.960 0.024 0.000 0.267 34 G HA3 -0.247 3.727 3.960 0.024 0.000 0.267 34 G C -0.129 174.887 174.900 0.193 0.000 0.975 34 G CA 0.153 45.308 45.100 0.091 0.000 0.644 34 G HN 0.502 nan 8.290 nan 0.000 0.537 35 K N 0.447 120.923 120.400 0.126 0.000 2.202 35 K HA 0.413 4.747 4.320 0.024 0.000 0.264 35 K C 0.424 177.124 176.600 0.167 0.000 1.010 35 K CA -0.081 56.278 56.287 0.120 0.000 0.940 35 K CB 0.816 33.365 32.500 0.082 0.000 0.983 35 K HN 0.320 nan 8.250 nan 0.000 0.475 36 K N 1.391 121.859 120.400 0.115 0.000 2.316 36 K HA 0.367 4.702 4.320 0.024 0.000 0.267 36 K C -0.846 175.796 176.600 0.070 0.000 1.025 36 K CA -0.545 55.800 56.287 0.098 0.000 0.896 36 K CB 1.329 33.835 32.500 0.010 0.000 1.124 36 K HN 0.159 nan 8.250 nan 0.000 0.451 37 V N 4.745 124.712 119.914 0.089 0.000 2.638 37 V HA 0.422 4.556 4.120 0.024 0.000 0.306 37 V C -0.298 175.845 176.094 0.081 0.000 1.052 37 V CA -0.905 61.440 62.300 0.074 0.000 0.885 37 V CB 1.821 33.694 31.823 0.083 0.000 0.999 37 V HN 0.661 nan 8.190 nan 0.000 0.424 38 I N 4.172 124.784 120.570 0.070 0.000 2.353 38 I HA 0.514 4.698 4.170 0.024 0.000 0.293 38 I C -0.675 175.513 176.117 0.117 0.000 0.992 38 I CA -0.618 60.752 61.300 0.116 0.000 1.268 38 I CB 1.861 39.926 38.000 0.108 0.000 1.387 38 I HN 0.327 nan 8.210 nan 0.000 0.478 39 V N 4.497 124.496 119.914 0.141 0.000 2.483 39 V HA 0.364 4.498 4.120 0.024 0.000 0.297 39 V C 0.230 176.382 176.094 0.096 0.000 1.027 39 V CA -0.688 61.666 62.300 0.090 0.000 0.855 39 V CB 1.610 33.471 31.823 0.062 0.000 0.995 39 V HN 0.848 nan 8.190 nan 0.000 0.424 40 T N 0.497 115.092 114.554 0.068 0.000 2.902 40 T HA 0.604 4.969 4.350 0.024 0.000 0.280 40 T C 0.974 175.720 174.700 0.078 0.000 0.992 40 T CA 0.237 62.370 62.100 0.054 0.000 1.015 40 T CB 1.464 70.408 68.868 0.127 0.000 1.044 40 T HN 2.069 nan 8.240 nan 0.000 0.520 41 G N 0.249 109.093 108.800 0.073 0.000 2.366 41 G HA2 0.023 3.998 3.960 0.024 0.000 0.299 41 G HA3 0.023 3.998 3.960 0.024 0.000 0.299 41 G C 0.533 175.447 174.900 0.024 0.000 1.020 41 G CA 0.064 45.213 45.100 0.083 0.000 1.026 41 G HN 1.564 nan 8.290 nan 0.000 0.512 42 A N -0.339 122.479 122.820 -0.003 0.000 2.535 42 A HA 0.630 4.964 4.320 0.024 0.000 0.273 42 A C 2.033 179.577 177.584 -0.066 0.000 1.267 42 A CA 1.276 53.293 52.037 -0.032 0.000 0.940 42 A CB -0.024 18.974 19.000 -0.004 0.000 1.101 42 A HN 1.504 nan 8.150 nan 0.000 0.521 43 S N 0.295 115.961 115.700 -0.057 0.000 2.501 43 S HA 0.137 4.621 4.470 0.024 0.000 0.220 43 S C 0.736 175.288 174.600 -0.079 0.000 0.997 43 S CA 0.545 58.703 58.200 -0.071 0.000 0.919 43 S CB -0.247 62.912 63.200 -0.067 0.000 0.778 43 S HN 0.711 nan 8.310 nan 0.000 0.523 44 K N -1.411 118.944 120.400 -0.075 0.000 2.499 44 K HA 0.610 4.945 4.320 0.024 0.000 0.284 44 K C 0.512 177.073 176.600 -0.065 0.000 1.039 44 K CA -0.690 55.554 56.287 -0.071 0.000 0.873 44 K CB 0.180 32.656 32.500 -0.040 0.000 1.545 44 K HN 0.387 nan 8.250 nan 0.000 0.402 45 G N 0.761 109.532 108.800 -0.050 0.000 2.564 45 G HA2 -0.322 3.652 3.960 0.024 0.000 0.273 45 G HA3 -0.322 3.652 3.960 0.024 0.000 0.273 45 G C 0.725 175.598 174.900 -0.045 0.000 1.242 45 G CA 0.390 45.472 45.100 -0.030 0.000 0.951 45 G HN 0.655 nan 8.290 nan 0.000 0.564 46 I N 1.692 122.248 120.570 -0.024 0.000 2.286 46 I HA -0.021 4.163 4.170 0.024 0.000 0.248 46 I C 3.068 179.158 176.117 -0.044 0.000 1.115 46 I CA 1.887 63.170 61.300 -0.028 0.000 1.392 46 I CB -0.693 37.298 38.000 -0.014 0.000 1.065 46 I HN 0.667 nan 8.210 nan 0.000 0.418 47 G N 0.765 109.541 108.800 -0.040 0.000 2.440 47 G HA2 -0.298 3.677 3.960 0.024 0.000 0.218 47 G HA3 -0.298 3.677 3.960 0.024 0.000 0.218 47 G C 1.766 176.601 174.900 -0.109 0.000 1.154 47 G CA 0.891 45.964 45.100 -0.045 0.000 0.767 47 G HN 0.310 nan 8.290 nan 0.000 0.552 48 R N 0.259 120.653 120.500 -0.177 0.000 2.073 48 R HA -0.088 4.266 4.340 0.024 0.000 0.234 48 R C 2.379 178.357 176.300 -0.536 0.000 1.134 48 R CA 1.624 57.490 56.100 -0.389 0.000 0.952 48 R CB -0.194 29.870 30.300 -0.393 0.000 0.850 48 R HN 0.214 nan 8.270 nan 0.000 0.433 49 E N 0.492 120.518 120.200 -0.290 0.000 2.110 49 E HA -0.210 4.155 4.350 0.024 0.000 0.193 49 E C 2.021 178.594 176.600 -0.046 0.000 0.988 49 E CA 1.399 57.699 56.400 -0.167 0.000 0.804 49 E CB -0.210 29.463 29.700 -0.045 0.000 0.745 49 E HN 0.511 nan 8.360 nan 0.000 0.458 50 M N 0.156 119.751 119.600 -0.008 0.000 2.117 50 M HA -0.114 4.381 4.480 0.024 0.000 0.262 50 M C 2.409 178.754 176.300 0.074 0.000 1.065 50 M CA 1.506 56.849 55.300 0.071 0.000 1.114 50 M CB -0.349 32.266 32.600 0.024 0.000 1.361 50 M HN 0.066 nan 8.290 nan 0.000 0.408 51 A N -0.128 122.689 122.820 -0.004 0.000 1.908 51 A HA -0.191 4.143 4.320 0.024 0.000 0.218 51 A C 1.845 179.535 177.584 0.177 0.000 1.181 51 A CA 1.527 53.595 52.037 0.052 0.000 0.627 51 A CB -0.971 18.026 19.000 -0.006 0.000 0.818 51 A HN 0.440 nan 8.150 nan 0.000 0.445 52 Y N -0.215 120.091 120.300 0.012 0.000 2.200 52 Y HA -0.160 4.405 4.550 0.025 0.000 0.290 52 Y C 2.652 178.519 175.900 -0.055 0.000 1.137 52 Y CA 0.955 59.035 58.100 -0.035 0.000 1.163 52 Y CB -1.198 37.230 38.460 -0.053 0.000 0.988 52 Y HN 0.465 nan 8.280 nan 0.000 0.518 53 H N -0.278 118.901 119.070 0.182 0.000 2.321 53 H HA -0.115 4.455 4.556 0.023 0.000 0.300 53 H C 2.443 177.826 175.328 0.091 0.000 1.087 53 H CA 1.554 57.666 56.048 0.106 0.000 1.319 53 H CB -0.556 29.244 29.762 0.063 0.000 1.379 53 H HN 0.292 nan 8.280 nan 0.000 0.501 54 L N 0.072 121.424 121.223 0.215 0.000 2.083 54 L HA -0.159 4.195 4.340 0.024 0.000 0.209 54 L C 2.889 179.819 176.870 0.099 0.000 1.083 54 L CA 0.977 55.903 54.840 0.143 0.000 0.752 54 L CB -0.464 41.667 42.059 0.119 0.000 0.899 54 L HN 0.208 nan 8.230 nan 0.000 0.433 55 A N 0.074 122.951 122.820 0.095 0.000 1.873 55 A HA -0.208 4.126 4.320 0.024 0.000 0.215 55 A C 2.324 179.912 177.584 0.006 0.000 1.186 55 A CA 1.588 53.647 52.037 0.037 0.000 0.616 55 A CB -0.351 18.669 19.000 0.034 0.000 0.823 55 A HN 0.296 nan 8.150 nan 0.000 0.442 56 K N -0.879 119.537 120.400 0.027 0.000 2.152 56 K HA -0.059 4.276 4.320 0.024 0.000 0.206 56 K C 1.711 178.334 176.600 0.038 0.000 1.048 56 K CA 1.626 57.925 56.287 0.020 0.000 0.933 56 K CB -0.256 32.278 32.500 0.057 0.000 0.721 56 K HN 0.522 nan 8.250 nan 0.000 0.447 57 M N -0.533 119.107 119.600 0.067 0.000 2.618 57 M HA 0.059 4.553 4.480 0.024 0.000 0.240 57 M C 0.730 177.038 176.300 0.013 0.000 1.123 57 M CA 0.621 55.955 55.300 0.056 0.000 1.060 57 M CB 0.554 33.215 32.600 0.100 0.000 1.535 57 M HN 0.375 nan 8.290 nan 0.000 0.507 58 G N 1.199 109.992 108.800 -0.012 0.000 2.160 58 G HA2 -0.183 3.791 3.960 0.024 0.000 0.244 58 G HA3 -0.183 3.791 3.960 0.024 0.000 0.244 58 G C 0.108 174.952 174.900 -0.093 0.000 1.022 58 G CA 0.049 45.113 45.100 -0.059 0.000 0.741 58 G HN 0.684 nan 8.290 nan 0.000 0.508 59 A N 0.118 122.911 122.820 -0.045 0.000 2.313 59 A HA 0.639 4.973 4.320 0.024 0.000 0.261 59 A C 0.509 178.028 177.584 -0.107 0.000 1.090 59 A CA -0.378 51.641 52.037 -0.030 0.000 0.807 59 A CB 0.288 19.320 19.000 0.054 0.000 1.055 59 A HN 0.492 nan 8.150 nan 0.000 0.492 60 H N 0.196 119.294 119.070 0.046 0.000 2.620 60 H HA 0.400 4.970 4.556 0.024 0.000 0.313 60 H C -0.185 175.184 175.328 0.067 0.000 1.075 60 H CA 0.200 56.282 56.048 0.056 0.000 1.397 60 H CB 0.945 30.738 29.762 0.051 0.000 1.446 60 H HN 0.543 nan 8.280 nan 0.000 0.493 61 V N 1.172 121.197 119.914 0.184 0.000 2.656 61 V HA 0.542 4.676 4.120 0.024 0.000 0.307 61 V C -0.308 175.896 176.094 0.183 0.000 1.051 61 V CA -0.873 61.521 62.300 0.156 0.000 0.893 61 V CB 1.822 33.721 31.823 0.127 0.000 0.999 61 V HN 0.377 nan 8.190 nan 0.000 0.426 62 V N 5.242 125.261 119.914 0.176 0.000 2.444 62 V HA 0.650 4.785 4.120 0.024 0.000 0.294 62 V C 0.135 176.388 176.094 0.265 0.000 1.022 62 V CA -0.313 62.119 62.300 0.221 0.000 0.850 62 V CB 1.671 33.587 31.823 0.155 0.000 0.992 62 V HN 1.083 nan 8.190 nan 0.000 0.426 63 V N 2.036 122.116 119.914 0.277 0.000 2.732 63 V HA 0.958 5.092 4.120 0.024 0.000 0.310 63 V C -0.209 176.032 176.094 0.246 0.000 1.053 63 V CA -0.252 62.185 62.300 0.229 0.000 0.957 63 V CB 1.833 33.748 31.823 0.154 0.000 1.018 63 V HN 0.843 nan 8.190 nan 0.000 0.452 64 T N 1.214 115.826 114.554 0.095 0.000 2.843 64 T HA 0.899 5.264 4.350 0.024 0.000 0.302 64 T C -0.674 173.982 174.700 -0.073 0.000 1.232 64 T CA 0.349 62.428 62.100 -0.034 0.000 1.009 64 T CB 1.658 70.258 68.868 -0.447 0.000 1.254 64 T HN 2.316 nan 8.240 nan 0.000 0.504 65 A N 1.955 124.722 122.820 -0.089 0.000 2.415 65 A HA 0.543 4.878 4.320 0.024 0.000 0.294 65 A C 0.336 177.845 177.584 -0.125 0.000 1.019 65 A CA -0.499 51.480 52.037 -0.097 0.000 0.603 65 A CB 0.301 19.261 19.000 -0.066 0.000 1.382 65 A HN 0.783 nan 8.150 nan 0.000 0.483 66 R N 0.155 120.580 120.500 -0.124 0.000 2.119 66 R HA 0.093 4.447 4.340 0.024 0.000 0.222 66 R C 0.104 176.336 176.300 -0.114 0.000 1.088 66 R CA 1.425 57.439 56.100 -0.144 0.000 0.984 66 R CB -0.063 30.168 30.300 -0.115 0.000 0.884 66 R HN 0.547 nan 8.270 nan 0.000 0.447 67 S N 1.719 117.358 115.700 -0.102 0.000 2.411 67 S HA 0.089 4.573 4.470 0.024 0.000 0.294 67 S C 0.834 175.337 174.600 -0.162 0.000 1.115 67 S CA -0.512 57.625 58.200 -0.104 0.000 1.071 67 S CB 1.513 64.661 63.200 -0.087 0.000 0.967 67 S HN 0.281 nan 8.310 nan 0.000 0.488 68 K N 2.712 123.019 120.400 -0.154 0.000 2.147 68 K HA -0.148 4.186 4.320 0.024 0.000 0.205 68 K C 0.816 177.215 176.600 -0.334 0.000 1.049 68 K CA 1.425 57.535 56.287 -0.295 0.000 0.936 68 K CB -0.093 32.382 32.500 -0.042 0.000 0.722 68 K HN 0.346 nan 8.250 nan 0.000 0.446 69 E N 1.129 121.228 120.200 -0.169 0.000 2.072 69 E HA -0.134 4.230 4.350 0.024 0.000 0.191 69 E C 2.214 178.735 176.600 -0.132 0.000 0.985 69 E CA 2.220 58.548 56.400 -0.120 0.000 0.801 69 E CB -0.441 29.219 29.700 -0.066 0.000 0.750 69 E HN 0.661 nan 8.360 nan 0.000 0.452 70 T N -0.879 113.596 114.554 -0.132 0.000 2.857 70 T HA -0.029 4.335 4.350 0.024 0.000 0.266 70 T C 1.970 176.589 174.700 -0.135 0.000 1.048 70 T CA 0.599 62.636 62.100 -0.105 0.000 1.139 70 T CB -0.366 68.453 68.868 -0.080 0.000 0.874 70 T HN 0.023 nan 8.240 nan 0.000 0.455 71 L N 0.662 121.739 121.223 -0.244 0.000 2.083 71 L HA -0.098 4.256 4.340 0.024 0.000 0.209 71 L C 3.169 179.870 176.870 -0.282 0.000 1.083 71 L CA 1.387 56.050 54.840 -0.296 0.000 0.752 71 L CB -0.642 41.109 42.059 -0.514 0.000 0.899 71 L HN 0.310 nan 8.230 nan 0.000 0.433 72 Q N 0.003 119.585 119.800 -0.364 0.000 2.096 72 Q HA -0.246 4.108 4.340 0.024 0.000 0.204 72 Q C 2.206 178.214 176.000 0.012 0.000 0.982 72 Q CA 1.642 57.382 55.803 -0.105 0.000 0.850 72 Q CB -0.040 28.664 28.738 -0.057 0.000 0.901 72 Q HN 0.452 nan 8.270 nan 0.000 0.422 73 K N -0.239 120.158 120.400 -0.006 0.000 2.097 73 K HA -0.092 4.242 4.320 0.024 0.000 0.205 73 K C 2.065 178.744 176.600 0.131 0.000 1.050 73 K CA 1.175 57.491 56.287 0.048 0.000 0.938 73 K CB 0.003 32.517 32.500 0.023 0.000 0.718 73 K HN 0.026 nan 8.250 nan 0.000 0.442 74 V N 1.015 121.007 119.914 0.130 0.000 2.358 74 V HA -0.212 3.922 4.120 0.024 0.000 0.246 74 V C 2.254 178.510 176.094 0.269 0.000 1.047 74 V CA 1.429 63.880 62.300 0.253 0.000 1.035 74 V CB -0.280 31.599 31.823 0.093 0.000 0.658 74 V HN 0.076 nan 8.190 nan 0.000 0.452 75 V N 1.046 121.065 119.914 0.175 0.000 2.295 75 V HA -0.244 3.890 4.120 0.024 0.000 0.246 75 V C 2.759 178.919 176.094 0.109 0.000 1.049 75 V CA 2.360 64.751 62.300 0.152 0.000 1.024 75 V CB -0.787 31.150 31.823 0.190 0.000 0.648 75 V HN 0.783 nan 8.190 nan 0.000 0.447 76 S N -0.751 115.015 115.700 0.110 0.000 2.368 76 S HA -0.320 4.164 4.470 0.024 0.000 0.225 76 S C 2.040 176.681 174.600 0.068 0.000 1.030 76 S CA 1.881 60.125 58.200 0.074 0.000 0.999 76 S CB -0.866 62.377 63.200 0.071 0.000 0.844 76 S HN 0.760 nan 8.310 nan 0.000 0.459 77 H N 0.236 119.300 119.070 -0.009 0.000 2.389 77 H HA -0.041 4.529 4.556 0.024 0.000 0.299 77 H C 2.023 177.263 175.328 -0.148 0.000 1.081 77 H CA 1.534 57.501 56.048 -0.135 0.000 1.345 77 H CB -0.263 29.324 29.762 -0.292 0.000 1.393 77 H HN 0.510 nan 8.280 nan 0.000 0.520 78 C N 0.622 119.916 119.300 -0.009 0.000 2.413 78 C HA -0.141 4.333 4.460 0.024 0.000 0.276 78 C C 3.003 177.934 174.990 -0.099 0.000 1.248 78 C CA 0.632 59.636 59.018 -0.022 0.000 1.742 78 C CB -1.045 26.760 27.740 0.109 0.000 2.017 78 C HN 0.493 nan 8.230 nan 0.000 0.481 79 L N 0.374 121.552 121.223 -0.075 0.000 2.046 79 L HA -0.166 4.189 4.340 0.024 0.000 0.208 79 L C 2.617 179.419 176.870 -0.113 0.000 1.077 79 L CA 1.593 56.385 54.840 -0.081 0.000 0.747 79 L CB -0.781 41.244 42.059 -0.057 0.000 0.896 79 L HN 0.435 nan 8.230 nan 0.000 0.432 80 E N 0.180 120.289 120.200 -0.153 0.000 2.118 80 E HA -0.215 4.150 4.350 0.024 0.000 0.195 80 E C 2.230 178.695 176.600 -0.225 0.000 0.992 80 E CA 1.026 57.321 56.400 -0.175 0.000 0.804 80 E CB -0.114 29.472 29.700 -0.190 0.000 0.741 80 E HN 0.481 nan 8.360 nan 0.000 0.458 81 L N -0.712 120.317 121.223 -0.324 0.000 2.478 81 L HA 0.038 4.393 4.340 0.024 0.000 0.223 81 L C 1.301 178.081 176.870 -0.150 0.000 1.140 81 L CA 0.599 55.269 54.840 -0.283 0.000 0.842 81 L CB 0.107 41.945 42.059 -0.368 0.000 0.953 81 L HN 0.344 nan 8.230 nan 0.000 0.452 82 G N -0.413 108.313 108.800 -0.123 0.000 2.141 82 G HA2 -0.143 3.831 3.960 0.024 0.000 0.164 82 G HA3 -0.143 3.831 3.960 0.024 0.000 0.164 82 G C 0.297 175.150 174.900 -0.079 0.000 1.009 82 G CA -0.268 44.781 45.100 -0.085 0.000 0.677 82 G HN 0.409 nan 8.290 nan 0.000 0.508 83 A N 0.152 122.925 122.820 -0.079 0.000 2.531 83 A HA 0.702 5.037 4.320 0.024 0.000 0.236 83 A C 1.859 179.370 177.584 -0.121 0.000 1.062 83 A CA 1.113 53.101 52.037 -0.080 0.000 0.760 83 A CB 0.318 19.288 19.000 -0.049 0.000 0.995 83 A HN 1.859 nan 8.150 nan 0.000 0.501 84 A N 2.189 124.878 122.820 -0.219 0.000 1.908 84 A HA 0.240 4.575 4.320 0.024 0.000 0.218 84 A C 1.293 178.763 177.584 -0.191 0.000 1.181 84 A CA 1.963 53.798 52.037 -0.336 0.000 0.627 84 A CB -0.607 17.901 19.000 -0.821 0.000 0.818 84 A HN 2.104 nan 8.150 nan 0.000 0.445 85 S N -3.788 111.850 115.700 -0.103 0.000 2.588 85 S HA 0.734 5.219 4.470 0.024 0.000 0.269 85 S C -0.834 173.779 174.600 0.022 0.000 1.157 85 S CA -0.152 58.084 58.200 0.059 0.000 0.824 85 S CB 1.336 64.731 63.200 0.325 0.000 1.126 85 S HN 1.692 nan 8.310 nan 0.000 0.464 86 A N 1.519 124.256 122.820 -0.139 0.000 2.488 86 A HA 0.816 5.150 4.320 0.024 0.000 0.295 86 A C -1.300 176.047 177.584 -0.396 0.000 1.045 86 A CA -0.603 51.368 52.037 -0.109 0.000 0.703 86 A CB 1.079 20.057 19.000 -0.038 0.000 1.271 86 A HN 0.884 nan 8.150 nan 0.000 0.400 87 H N 0.372 119.516 119.070 0.124 0.000 3.016 87 H HA 0.524 5.094 4.556 0.024 0.000 0.362 87 H C -1.587 173.852 175.328 0.186 0.000 1.233 87 H CA -0.162 55.948 56.048 0.104 0.000 1.124 87 H CB 2.054 31.835 29.762 0.032 0.000 1.850 87 H HN 0.840 nan 8.280 nan 0.000 0.549 88 Y N -0.245 120.195 120.300 0.233 0.000 2.562 88 Y HA 0.763 5.327 4.550 0.024 0.000 0.343 88 Y C -1.190 174.844 175.900 0.223 0.000 1.025 88 Y CA -1.159 57.062 58.100 0.201 0.000 1.082 88 Y CB 1.342 39.881 38.460 0.132 0.000 1.264 88 Y HN 0.406 nan 8.280 nan 0.000 0.478 89 I N 3.056 123.879 120.570 0.422 0.000 2.478 89 I HA 0.644 4.828 4.170 0.024 0.000 0.287 89 I C -0.681 175.704 176.117 0.446 0.000 1.042 89 I CA -1.217 60.319 61.300 0.393 0.000 1.067 89 I CB 1.907 40.213 38.000 0.511 0.000 1.233 89 I HN 0.931 nan 8.210 nan 0.000 0.431 90 A N 4.534 127.585 122.820 0.385 0.000 2.306 90 A HA 0.973 5.307 4.320 0.024 0.000 0.314 90 A C 0.141 177.607 177.584 -0.196 0.000 1.164 90 A CA -0.183 51.935 52.037 0.134 0.000 0.822 90 A CB 1.098 20.173 19.000 0.125 0.000 1.130 90 A HN 0.954 nan 8.150 nan 0.000 0.496 91 G N -0.686 107.763 108.800 -0.584 0.000 2.328 91 G HA2 0.487 4.462 3.960 0.024 0.000 0.295 91 G HA3 0.487 4.462 3.960 0.024 0.000 0.295 91 G C -0.845 173.507 174.900 -0.914 0.000 1.413 91 G CA 0.159 44.454 45.100 -1.341 0.000 0.817 91 G HN 1.021 nan 8.290 nan 0.000 0.546 92 T N 0.625 114.752 114.554 -0.711 0.000 2.795 92 T HA 0.449 4.813 4.350 0.024 0.000 0.282 92 T C 1.367 175.997 174.700 -0.116 0.000 0.980 92 T CA -0.609 61.312 62.100 -0.298 0.000 1.012 92 T CB 0.693 69.462 68.868 -0.165 0.000 0.936 92 T HN 0.339 nan 8.240 nan 0.000 0.457 93 M N 3.405 122.972 119.600 -0.055 0.000 2.628 93 M HA 0.123 4.617 4.480 0.024 0.000 0.232 93 M C 1.534 177.889 176.300 0.091 0.000 1.128 93 M CA 0.597 55.917 55.300 0.033 0.000 1.040 93 M CB -0.684 31.817 32.600 -0.166 0.000 1.608 93 M HN 0.755 nan 8.290 nan 0.000 0.507 94 E N 0.342 120.578 120.200 0.060 0.000 2.268 94 E HA -0.121 4.243 4.350 0.024 0.000 0.195 94 E C 0.361 177.002 176.600 0.068 0.000 0.995 94 E CA 0.517 56.956 56.400 0.064 0.000 0.836 94 E CB 0.142 29.868 29.700 0.043 0.000 0.763 94 E HN 0.316 nan 8.360 nan 0.000 0.491 95 D N 0.177 120.628 120.400 0.084 0.000 2.412 95 D HA 0.040 4.694 4.640 0.024 0.000 0.224 95 D C 0.875 177.262 176.300 0.145 0.000 1.093 95 D CA -0.192 53.871 54.000 0.106 0.000 0.850 95 D CB 0.830 41.694 40.800 0.107 0.000 1.046 95 D HN -0.164 nan 8.370 nan 0.000 0.507 96 M N 2.120 121.778 119.600 0.097 0.000 2.296 96 M HA -0.086 4.409 4.480 0.024 0.000 0.265 96 M C 1.680 178.024 176.300 0.073 0.000 1.064 96 M CA 0.909 56.255 55.300 0.077 0.000 1.109 96 M CB -1.037 31.589 32.600 0.044 0.000 1.396 96 M HN 0.311 nan 8.290 nan 0.000 0.430 97 T N 0.586 115.191 114.554 0.086 0.000 2.777 97 T HA -0.130 4.235 4.350 0.024 0.000 0.266 97 T C 1.549 176.309 174.700 0.100 0.000 1.040 97 T CA 1.100 63.246 62.100 0.077 0.000 1.141 97 T CB -0.450 68.464 68.868 0.077 0.000 0.868 97 T HN 0.320 nan 8.240 nan 0.000 0.444 98 F N 2.529 122.499 119.950 0.033 0.000 2.095 98 F HA -0.064 4.477 4.527 0.023 0.000 0.298 98 F C 2.434 178.285 175.800 0.084 0.000 1.104 98 F CA 1.052 59.080 58.000 0.046 0.000 1.232 98 F CB -0.813 38.194 39.000 0.012 0.000 0.987 98 F HN 0.144 nan 8.300 nan 0.000 0.475 99 A N 0.031 122.811 122.820 -0.066 0.000 1.892 99 A HA -0.303 4.031 4.320 0.024 0.000 0.218 99 A C 2.270 179.801 177.584 -0.089 0.000 1.188 99 A CA 2.060 54.033 52.037 -0.107 0.000 0.631 99 A CB -1.231 17.793 19.000 0.039 0.000 0.822 99 A HN 0.615 nan 8.150 nan 0.000 0.447 100 E N -0.577 119.592 120.200 -0.053 0.000 2.051 100 E HA -0.250 4.114 4.350 0.024 0.000 0.192 100 E C 2.211 178.758 176.600 -0.088 0.000 0.991 100 E CA 1.447 57.819 56.400 -0.047 0.000 0.799 100 E CB -0.163 29.525 29.700 -0.020 0.000 0.748 100 E HN 0.771 nan 8.360 nan 0.000 0.449 101 Q N -0.569 119.167 119.800 -0.107 0.000 2.172 101 Q HA -0.135 4.220 4.340 0.024 0.000 0.200 101 Q C 2.014 177.913 176.000 -0.169 0.000 0.964 101 Q CA 1.116 56.855 55.803 -0.107 0.000 0.855 101 Q CB -0.188 28.522 28.738 -0.046 0.000 0.918 101 Q HN 0.337 nan 8.270 nan 0.000 0.444 102 F N 0.947 120.620 119.950 -0.461 0.000 2.069 102 F HA -0.230 4.312 4.527 0.024 0.000 0.298 102 F C 1.922 177.572 175.800 -0.250 0.000 1.113 102 F CA 1.226 58.937 58.000 -0.483 0.000 1.214 102 F CB -0.432 38.038 39.000 -0.884 0.000 0.978 102 F HN -0.215 nan 8.300 nan 0.000 0.474 103 V N 0.869 120.490 119.914 -0.488 0.000 2.343 103 V HA -0.292 3.842 4.120 0.024 0.000 0.247 103 V C 2.821 178.698 176.094 -0.361 0.000 1.051 103 V CA 1.798 63.803 62.300 -0.493 0.000 1.036 103 V CB -1.647 30.061 31.823 -0.192 0.000 0.654 103 V HN 0.542 nan 8.190 nan 0.000 0.451 104 A N -0.829 121.845 122.820 -0.243 0.000 1.877 104 A HA -0.324 4.011 4.320 0.024 0.000 0.216 104 A C 2.257 179.724 177.584 -0.195 0.000 1.186 104 A CA 2.249 54.181 52.037 -0.175 0.000 0.620 104 A CB -0.557 18.373 19.000 -0.118 0.000 0.822 104 A HN 0.599 nan 8.150 nan 0.000 0.443 105 Q N -0.723 118.943 119.800 -0.224 0.000 2.050 105 Q HA -0.106 4.249 4.340 0.024 0.000 0.202 105 Q C 2.240 178.095 176.000 -0.241 0.000 0.980 105 Q CA 1.572 57.259 55.803 -0.194 0.000 0.840 105 Q CB -0.344 28.306 28.738 -0.146 0.000 0.898 105 Q HN 0.604 nan 8.270 nan 0.000 0.424 106 A N 0.286 122.874 122.820 -0.387 0.000 1.902 106 A HA -0.119 4.215 4.320 0.024 0.000 0.217 106 A C 2.237 179.676 177.584 -0.242 0.000 1.181 106 A CA 1.685 53.505 52.037 -0.361 0.000 0.623 106 A CB -1.269 17.354 19.000 -0.628 0.000 0.818 106 A HN 0.599 nan 8.150 nan 0.000 0.443 107 G N -0.643 108.013 108.800 -0.240 0.000 2.408 107 G HA2 -0.227 3.748 3.960 0.024 0.000 0.217 107 G HA3 -0.227 3.748 3.960 0.024 0.000 0.217 107 G C 1.645 176.461 174.900 -0.140 0.000 1.150 107 G CA 1.148 46.148 45.100 -0.165 0.000 0.776 107 G HN 0.570 nan 8.290 nan 0.000 0.542 108 K N -0.387 119.928 120.400 -0.142 0.000 2.057 108 K HA -0.006 4.328 4.320 0.024 0.000 0.206 108 K C 2.387 178.912 176.600 -0.125 0.000 1.050 108 K CA 0.952 57.168 56.287 -0.119 0.000 0.935 108 K CB -0.228 32.208 32.500 -0.108 0.000 0.715 108 K HN 0.244 nan 8.250 nan 0.000 0.439 109 L N 1.060 122.195 121.223 -0.147 0.000 2.017 109 L HA -0.119 4.235 4.340 0.024 0.000 0.208 109 L C 1.980 178.761 176.870 -0.149 0.000 1.073 109 L CA 1.794 56.535 54.840 -0.165 0.000 0.745 109 L CB -0.234 41.698 42.059 -0.211 0.000 0.894 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 M N -1.220 118.295 119.600 -0.141 0.000 2.558 110 M HA 0.178 4.673 4.480 0.024 0.000 0.255 110 M C 1.273 177.463 176.300 -0.184 0.000 1.113 110 M CA 0.828 56.029 55.300 -0.166 0.000 1.097 110 M CB -0.195 32.328 32.600 -0.127 0.000 1.426 110 M HN 0.501 nan 8.290 nan 0.000 0.488 111 G N 1.396 110.114 108.800 -0.137 0.000 2.182 111 G HA2 -0.052 3.922 3.960 0.024 0.000 0.248 111 G HA3 -0.052 3.922 3.960 0.024 0.000 0.248 111 G C 0.249 175.090 174.900 -0.099 0.000 1.042 111 G CA 0.065 45.096 45.100 -0.114 0.000 0.775 111 G HN 0.850 nan 8.290 nan 0.000 0.501 112 G N -1.865 106.876 108.800 -0.097 0.000 2.357 112 G HA2 0.546 4.520 3.960 0.024 0.000 0.289 112 G HA3 0.546 4.520 3.960 0.024 0.000 0.289 112 G C -1.637 173.220 174.900 -0.071 0.000 1.302 112 G CA -0.038 45.017 45.100 -0.076 0.000 0.936 112 G HN 1.709 nan 8.290 nan 0.000 0.513 113 L N -0.061 121.133 121.223 -0.049 0.000 2.614 113 L HA 0.650 5.005 4.340 0.024 0.000 0.264 113 L C -0.382 176.481 176.870 -0.011 0.000 0.940 113 L CA -0.446 54.373 54.840 -0.033 0.000 0.903 113 L CB 1.982 44.014 42.059 -0.046 0.000 1.306 113 L HN 0.635 nan 8.230 nan 0.000 0.410 114 D N 3.817 124.222 120.400 0.007 0.000 2.379 114 D HA 0.207 4.862 4.640 0.024 0.000 0.218 114 D C 0.030 176.347 176.300 0.028 0.000 1.006 114 D CA 0.669 54.682 54.000 0.020 0.000 0.893 114 D CB 0.884 41.705 40.800 0.034 0.000 1.019 114 D HN 0.452 nan 8.370 nan 0.000 0.503 115 M N 1.152 120.770 119.600 0.030 0.000 2.322 115 M HA 0.297 4.791 4.480 0.024 0.000 0.286 115 M C -2.264 174.052 176.300 0.026 0.000 1.111 115 M CA -0.770 54.549 55.300 0.032 0.000 0.941 115 M CB 2.686 35.310 32.600 0.040 0.000 1.671 115 M HN -0.180 nan 8.290 nan 0.000 0.470 116 L N 6.756 127.990 121.223 0.019 0.000 2.294 116 L HA 0.624 4.979 4.340 0.024 0.000 0.283 116 L C -1.669 175.189 176.870 -0.020 0.000 1.015 116 L CA -0.088 54.759 54.840 0.011 0.000 0.831 116 L CB 1.115 43.184 42.059 0.017 0.000 1.217 116 L HN 0.682 nan 8.230 nan 0.000 0.420 117 I N 6.508 127.068 120.570 -0.017 0.000 2.307 117 I HA 0.280 4.464 4.170 0.024 0.000 0.289 117 I C -0.654 175.401 176.117 -0.103 0.000 1.021 117 I CA -0.422 60.846 61.300 -0.053 0.000 1.224 117 I CB 1.015 39.003 38.000 -0.020 0.000 1.376 117 I HN 0.454 nan 8.210 nan 0.000 0.470 118 L N 7.016 128.101 121.223 -0.231 0.000 2.262 118 L HA 0.378 4.732 4.340 0.024 0.000 0.288 118 L C 0.896 177.541 176.870 -0.376 0.000 1.035 118 L CA -0.049 54.481 54.840 -0.515 0.000 0.820 118 L CB 0.650 42.125 42.059 -0.974 0.000 1.204 118 L HN 0.682 nan 8.230 nan 0.000 0.424 119 N N 1.477 120.064 118.700 -0.189 0.000 2.218 119 N HA -0.049 4.706 4.740 0.024 0.000 0.224 119 N C 0.365 175.929 175.510 0.089 0.000 1.248 119 N CA -0.271 52.783 53.050 0.006 0.000 0.875 119 N CB 0.564 39.056 38.487 0.009 0.000 1.165 119 N HN 0.785 nan 8.380 nan 0.000 0.485 120 H N 1.423 120.561 119.070 0.114 0.000 2.852 120 H HA 0.416 4.986 4.556 0.025 0.000 0.362 120 H C 0.579 176.048 175.328 0.235 0.000 1.122 120 H CA -0.008 56.128 56.048 0.146 0.000 1.419 120 H CB 0.483 30.303 29.762 0.097 0.000 1.401 120 H HN 0.174 nan 8.280 nan 0.000 0.609 121 I N -1.670 119.034 120.570 0.224 0.000 2.994 121 I HA 0.440 4.624 4.170 0.024 0.000 0.306 121 I C -0.204 176.035 176.117 0.204 0.000 1.195 121 I CA -1.321 60.088 61.300 0.182 0.000 1.001 121 I CB 2.387 40.503 38.000 0.192 0.000 1.244 121 I HN 0.679 nan 8.210 nan 0.000 0.437 122 T N 1.741 116.406 114.554 0.185 0.000 2.898 122 T HA 0.195 4.559 4.350 0.024 0.000 0.301 122 T C 0.217 175.021 174.700 0.173 0.000 1.049 122 T CA -0.198 62.003 62.100 0.169 0.000 1.095 122 T CB 0.020 68.983 68.868 0.158 0.000 0.976 122 T HN 0.630 nan 8.240 nan 0.000 0.539 123 N N 2.886 121.673 118.700 0.145 0.000 2.411 123 N HA 0.124 4.879 4.740 0.024 0.000 0.261 123 N C -0.207 175.396 175.510 0.155 0.000 1.248 123 N CA 0.306 53.425 53.050 0.116 0.000 0.885 123 N CB 0.482 39.016 38.487 0.079 0.000 1.062 123 N HN 0.706 nan 8.380 nan 0.000 0.471 124 T N -1.677 112.941 114.554 0.107 0.000 2.879 124 T HA 0.659 5.024 4.350 0.024 0.000 0.290 124 T C -0.127 174.569 174.700 -0.008 0.000 0.993 124 T CA -1.012 61.148 62.100 0.099 0.000 0.975 124 T CB 1.042 69.978 68.868 0.113 0.000 0.981 124 T HN 0.312 nan 8.240 nan 0.000 0.439 125 S N 3.066 118.749 115.700 -0.029 0.000 2.648 125 S HA 0.735 5.219 4.470 0.024 0.000 0.305 125 S C -0.306 174.270 174.600 -0.040 0.000 1.094 125 S CA -1.195 56.978 58.200 -0.046 0.000 0.983 125 S CB 0.936 64.111 63.200 -0.042 0.000 1.101 125 S HN 0.767 nan 8.310 nan 0.000 0.514 126 L N 2.087 123.282 121.223 -0.046 0.000 2.315 126 L HA 0.461 4.815 4.340 0.024 0.000 0.283 126 L C -0.026 176.840 176.870 -0.007 0.000 1.089 126 L CA 0.019 54.841 54.840 -0.030 0.000 0.833 126 L CB -0.079 41.952 42.059 -0.046 0.000 1.170 126 L HN 0.816 nan 8.230 nan 0.000 0.442 127 N N 2.144 120.861 118.700 0.029 0.000 2.935 127 N HA 0.365 5.120 4.740 0.024 0.000 0.248 127 N C -1.263 174.310 175.510 0.104 0.000 1.276 127 N CA -0.938 52.135 53.050 0.038 0.000 0.906 127 N CB 1.566 40.058 38.487 0.008 0.000 1.564 127 N HN 0.308 nan 8.380 nan 0.000 0.500 128 L N 1.744 123.023 121.223 0.093 0.000 2.514 128 L HA 0.127 4.482 4.340 0.024 0.000 0.280 128 L C 0.146 177.174 176.870 0.264 0.000 1.223 128 L CA 0.242 55.170 54.840 0.147 0.000 0.864 128 L CB 0.006 42.120 42.059 0.093 0.000 1.118 128 L HN 0.491 nan 8.230 nan 0.000 0.494 129 F N 4.446 124.467 119.950 0.118 0.000 2.578 129 F HA 0.012 4.545 4.527 0.011 0.000 0.376 129 F C 1.006 176.878 175.800 0.120 0.000 1.085 129 F CA -0.209 57.842 58.000 0.085 0.000 1.260 129 F CB 0.025 39.037 39.000 0.020 0.000 1.095 129 F HN 0.498 nan 8.300 nan 0.000 0.573 130 H N 3.614 122.213 119.070 -0.785 0.000 2.716 130 H HA 0.260 4.826 4.556 0.017 0.000 0.230 130 H C -0.441 174.490 175.328 -0.662 0.000 1.401 130 H CA -0.377 55.344 56.048 -0.545 0.000 1.168 130 H CB -0.467 29.143 29.762 -0.254 0.000 1.935 130 H HN 0.715 nan 8.280 nan 0.000 0.538 131 D N 1.397 121.051 120.400 -1.243 0.000 3.076 131 D HA -0.161 4.493 4.640 0.024 0.000 0.218 131 D C -0.330 175.660 176.300 -0.516 0.000 1.156 131 D CA 1.515 55.104 54.000 -0.684 0.000 0.921 131 D CB -1.244 39.404 40.800 -0.252 0.000 1.113 131 D HN 0.801 nan 8.370 nan 0.000 0.418 132 D N 0.587 120.496 120.400 -0.818 0.000 2.688 132 D HA 0.110 4.765 4.640 0.024 0.000 0.228 132 D C 1.653 177.805 176.300 -0.247 0.000 1.116 132 D CA -0.437 53.225 54.000 -0.563 0.000 1.023 132 D CB -0.474 39.818 40.800 -0.848 0.000 1.100 132 D HN 0.285 nan 8.370 nan 0.000 0.487 133 I N 0.879 121.427 120.570 -0.036 0.000 2.335 133 I HA -0.351 3.833 4.170 0.024 0.000 0.251 133 I C 2.298 178.430 176.117 0.025 0.000 1.129 133 I CA 1.333 62.679 61.300 0.077 0.000 1.402 133 I CB -0.442 37.614 38.000 0.094 0.000 1.069 133 I HN 0.386 nan 8.210 nan 0.000 0.424 134 H N -0.920 118.195 119.070 0.076 0.000 2.387 134 H HA -0.272 4.301 4.556 0.028 0.000 0.299 134 H C 2.218 177.614 175.328 0.113 0.000 1.099 134 H CA 2.174 58.267 56.048 0.075 0.000 1.315 134 H CB -0.769 29.029 29.762 0.060 0.000 1.380 134 H HN 0.433 nan 8.280 nan 0.000 0.513 135 H N 0.510 119.339 119.070 -0.401 0.000 2.395 135 H HA 0.023 4.590 4.556 0.019 0.000 0.299 135 H C 2.028 177.339 175.328 -0.027 0.000 1.070 135 H CA 1.431 57.387 56.048 -0.153 0.000 1.356 135 H CB -0.215 29.410 29.762 -0.229 0.000 1.401 135 H HN 0.248 nan 8.280 nan 0.000 0.524 136 V N 0.810 120.662 119.914 -0.104 0.000 2.295 136 V HA -0.229 3.905 4.120 0.024 0.000 0.246 136 V C 2.667 178.695 176.094 -0.110 0.000 1.049 136 V CA 2.196 64.413 62.300 -0.138 0.000 1.024 136 V CB -0.581 31.201 31.823 -0.068 0.000 0.648 136 V HN 0.395 nan 8.190 nan 0.000 0.447 137 R N 0.425 120.903 120.500 -0.036 0.000 2.073 137 R HA -0.210 4.144 4.340 0.024 0.000 0.234 137 R C 2.437 178.740 176.300 0.004 0.000 1.134 137 R CA 2.074 58.173 56.100 -0.001 0.000 0.952 137 R CB -0.257 30.066 30.300 0.039 0.000 0.850 137 R HN 0.489 nan 8.270 nan 0.000 0.433 138 K N -0.150 120.260 120.400 0.018 0.000 2.097 138 K HA -0.081 4.254 4.320 0.024 0.000 0.206 138 K C 1.968 178.566 176.600 -0.004 0.000 1.049 138 K CA 1.813 58.125 56.287 0.041 0.000 0.933 138 K CB 0.004 32.572 32.500 0.112 0.000 0.717 138 K HN 0.092 nan 8.250 nan 0.000 0.442 139 S N 0.586 116.215 115.700 -0.119 0.000 2.368 139 S HA -0.129 4.355 4.470 0.024 0.000 0.225 139 S C 1.824 176.391 174.600 -0.055 0.000 1.030 139 S CA 1.311 59.435 58.200 -0.127 0.000 0.999 139 S CB -0.127 62.912 63.200 -0.269 0.000 0.844 139 S HN 0.288 nan 8.310 nan 0.000 0.459 140 M N 1.262 120.836 119.600 -0.043 0.000 2.175 140 M HA 0.019 4.514 4.480 0.024 0.000 0.264 140 M C 2.029 178.386 176.300 0.096 0.000 1.063 140 M CA 1.205 56.521 55.300 0.027 0.000 1.119 140 M CB -1.255 31.348 32.600 0.005 0.000 1.377 140 M HN 0.257 nan 8.290 nan 0.000 0.415 141 E N -0.221 120.016 120.200 0.061 0.000 2.046 141 E HA -0.085 4.280 4.350 0.024 0.000 0.190 141 E C 2.285 178.933 176.600 0.081 0.000 0.982 141 E CA 1.178 57.618 56.400 0.067 0.000 0.800 141 E CB -0.196 29.540 29.700 0.061 0.000 0.756 141 E HN 0.306 nan 8.360 nan 0.000 0.449 142 V N 2.235 122.205 119.914 0.094 0.000 2.346 142 V HA -0.158 3.977 4.120 0.024 0.000 0.244 142 V C 1.702 177.882 176.094 0.143 0.000 1.037 142 V CA 1.495 63.896 62.300 0.168 0.000 1.029 142 V CB -0.431 31.494 31.823 0.170 0.000 0.663 142 V HN 0.145 nan 8.190 nan 0.000 0.454 143 N N -0.945 117.750 118.700 -0.009 0.000 2.409 143 N HA -0.008 4.747 4.740 0.024 0.000 0.179 143 N C 1.258 176.474 175.510 -0.489 0.000 1.032 143 N CA 1.029 53.930 53.050 -0.248 0.000 0.898 143 N CB 0.055 38.419 38.487 -0.205 0.000 0.971 143 N HN 0.579 nan 8.380 nan 0.000 0.441 144 F N -0.010 119.746 119.950 -0.323 0.000 2.423 144 F HA 0.339 4.883 4.527 0.027 0.000 0.269 144 F C 1.613 177.348 175.800 -0.109 0.000 0.880 144 F CA -0.044 57.792 58.000 -0.273 0.000 1.134 144 F CB -0.449 38.432 39.000 -0.199 0.000 1.143 144 F HN -0.218 nan 8.300 nan 0.000 0.802 145 L N 0.912 121.911 121.223 -0.373 0.000 2.083 145 L HA -0.167 4.187 4.340 0.024 0.000 0.209 145 L C 2.697 179.426 176.870 -0.236 0.000 1.083 145 L CA 1.653 56.214 54.840 -0.465 0.000 0.752 145 L CB -0.924 41.054 42.059 -0.136 0.000 0.899 145 L HN 0.456 nan 8.230 nan 0.000 0.433 146 S N -0.960 114.741 115.700 0.002 0.000 2.399 146 S HA -0.224 4.260 4.470 0.024 0.000 0.231 146 S C 1.988 176.727 174.600 0.232 0.000 1.022 146 S CA 0.903 59.195 58.200 0.154 0.000 0.983 146 S CB -0.636 62.746 63.200 0.305 0.000 0.803 146 S HN 0.335 nan 8.310 nan 0.000 0.480 147 Y N 1.942 122.217 120.300 -0.042 0.000 2.242 147 Y HA 0.032 4.598 4.550 0.027 0.000 0.291 147 Y C 2.760 178.693 175.900 0.055 0.000 1.137 147 Y CA 0.122 58.243 58.100 0.034 0.000 1.181 147 Y CB -0.984 37.502 38.460 0.044 0.000 0.989 147 Y HN 0.159 nan 8.280 nan 0.000 0.527 148 V N -1.340 118.524 119.914 -0.083 0.000 2.358 148 V HA -0.233 3.902 4.120 0.024 0.000 0.246 148 V C 2.318 178.361 176.094 -0.085 0.000 1.047 148 V CA 1.450 63.584 62.300 -0.277 0.000 1.035 148 V CB -0.989 30.354 31.823 -0.799 0.000 0.658 148 V HN 0.183 nan 8.190 nan 0.000 0.452 149 V N -0.061 119.811 119.914 -0.069 0.000 2.343 149 V HA -0.262 3.872 4.120 0.024 0.000 0.247 149 V C 2.337 178.452 176.094 0.034 0.000 1.051 149 V CA 1.998 64.291 62.300 -0.013 0.000 1.036 149 V CB -0.565 31.255 31.823 -0.004 0.000 0.654 149 V HN 0.439 nan 8.190 nan 0.000 0.451 150 L N -0.467 120.797 121.223 0.068 0.000 2.046 150 L HA -0.183 4.172 4.340 0.024 0.000 0.208 150 L C 2.630 179.553 176.870 0.088 0.000 1.077 150 L CA 1.966 56.855 54.840 0.081 0.000 0.747 150 L CB -0.982 41.134 42.059 0.094 0.000 0.896 150 L HN 0.337 nan 8.230 nan 0.000 0.432 151 T N -0.668 113.970 114.554 0.140 0.000 2.708 151 T HA -0.157 4.207 4.350 0.024 0.000 0.266 151 T C 2.005 176.789 174.700 0.139 0.000 1.037 151 T CA 1.397 63.613 62.100 0.193 0.000 1.146 151 T CB -0.198 68.881 68.868 0.352 0.000 0.865 151 T HN 0.050 nan 8.240 nan 0.000 0.435 152 V N 1.656 121.632 119.914 0.102 0.000 2.332 152 V HA -0.181 3.954 4.120 0.024 0.000 0.248 152 V C 2.829 178.948 176.094 0.043 0.000 1.055 152 V CA 1.760 64.104 62.300 0.074 0.000 1.038 152 V CB -1.098 30.753 31.823 0.048 0.000 0.651 152 V HN 0.535 nan 8.190 nan 0.000 0.450 153 A N -0.429 122.408 122.820 0.028 0.000 1.968 153 A HA 0.053 4.387 4.320 0.024 0.000 0.217 153 A C 2.279 179.856 177.584 -0.012 0.000 1.169 153 A CA 1.720 53.755 52.037 -0.003 0.000 0.638 153 A CB -0.465 18.523 19.000 -0.020 0.000 0.812 153 A HN 0.564 nan 8.150 nan 0.000 0.446 154 A N -1.078 121.748 122.820 0.009 0.000 2.081 154 A HA 0.260 4.594 4.320 0.024 0.000 0.214 154 A C 1.924 179.512 177.584 0.008 0.000 1.158 154 A CA 1.010 53.046 52.037 -0.002 0.000 0.724 154 A CB -0.367 18.643 19.000 0.017 0.000 0.826 154 A HN 0.473 nan 8.150 nan 0.000 0.463 155 L N 0.597 121.837 121.223 0.028 0.000 2.046 155 L HA -0.010 4.344 4.340 0.024 0.000 0.208 155 L C -0.850 176.007 176.870 -0.022 0.000 1.077 155 L CA 2.115 56.965 54.840 0.017 0.000 0.747 155 L CB -1.045 41.036 42.059 0.037 0.000 0.896 155 L HN 0.139 nan 8.230 nan 0.000 0.432 156 P HA -0.197 nan 4.420 nan 0.000 0.215 156 P C 2.012 179.291 177.300 -0.036 0.000 1.157 156 P CA 1.859 64.939 63.100 -0.032 0.000 0.874 156 P CB -0.084 31.599 31.700 -0.028 0.000 0.790 157 M N -1.729 117.850 119.600 -0.035 0.000 2.132 157 M HA -0.118 4.376 4.480 0.024 0.000 0.263 157 M C 2.076 178.358 176.300 -0.030 0.000 1.065 157 M CA 1.661 56.938 55.300 -0.037 0.000 1.122 157 M CB -0.830 31.742 32.600 -0.047 0.000 1.365 157 M HN -0.082 nan 8.290 nan 0.000 0.411 158 L N -0.310 120.900 121.223 -0.022 0.000 2.141 158 L HA -0.196 4.158 4.340 0.024 0.000 0.209 158 L C 2.333 179.185 176.870 -0.030 0.000 1.094 158 L CA 1.191 56.022 54.840 -0.014 0.000 0.763 158 L CB -0.535 41.529 42.059 0.008 0.000 0.908 158 L HN 0.261 nan 8.230 nan 0.000 0.437 159 K N -0.296 120.074 120.400 -0.049 0.000 2.097 159 K HA -0.226 4.108 4.320 0.024 0.000 0.205 159 K C 2.156 178.730 176.600 -0.043 0.000 1.050 159 K CA 1.160 57.409 56.287 -0.064 0.000 0.938 159 K CB -0.061 32.391 32.500 -0.081 0.000 0.718 159 K HN 0.102 nan 8.250 nan 0.000 0.442 160 Q N 0.727 120.506 119.800 -0.036 0.000 2.135 160 Q HA -0.130 4.224 4.340 0.024 0.000 0.204 160 Q C 1.633 177.620 176.000 -0.022 0.000 0.981 160 Q CA 2.043 57.828 55.803 -0.029 0.000 0.856 160 Q CB 0.089 28.809 28.738 -0.030 0.000 0.902 160 Q HN 0.304 nan 8.270 nan 0.000 0.425 161 S N -1.205 114.484 115.700 -0.019 0.000 2.540 161 S HA 0.132 4.617 4.470 0.024 0.000 0.218 161 S C 0.084 174.682 174.600 -0.004 0.000 0.977 161 S CA -0.002 58.191 58.200 -0.010 0.000 0.918 161 S CB 0.066 63.262 63.200 -0.007 0.000 0.806 161 S HN 0.436 nan 8.310 nan 0.000 0.496 162 N N 1.930 120.624 118.700 -0.009 0.000 2.725 162 N HA -0.112 4.642 4.740 0.024 0.000 0.251 162 N C 0.426 175.942 175.510 0.011 0.000 1.031 162 N CA 0.929 53.977 53.050 -0.003 0.000 0.720 162 N CB -1.589 36.899 38.487 0.002 0.000 0.930 162 N HN 0.701 nan 8.380 nan 0.000 0.543 163 G N -0.909 107.898 108.800 0.011 0.000 2.531 163 G HA2 0.628 4.603 3.960 0.024 0.000 0.253 163 G HA3 0.628 4.603 3.960 0.024 0.000 0.253 163 G C -0.351 174.574 174.900 0.041 0.000 1.439 163 G CA -0.103 45.011 45.100 0.024 0.000 1.056 163 G HN 0.217 nan 8.290 nan 0.000 0.555 164 S N -1.178 114.550 115.700 0.047 0.000 2.540 164 S HA 0.509 4.993 4.470 0.024 0.000 0.275 164 S C -0.883 173.749 174.600 0.053 0.000 1.123 164 S CA -0.333 57.901 58.200 0.057 0.000 0.907 164 S CB 1.686 64.915 63.200 0.047 0.000 1.081 164 S HN 0.461 nan 8.310 nan 0.000 0.476 165 I N 2.205 122.814 120.570 0.065 0.000 2.378 165 I HA 0.509 4.693 4.170 0.024 0.000 0.291 165 I C -0.935 175.166 176.117 -0.027 0.000 0.992 165 I CA -0.869 60.451 61.300 0.033 0.000 1.154 165 I CB 1.672 39.733 38.000 0.101 0.000 1.315 165 I HN 0.249 nan 8.210 nan 0.000 0.448 166 V N 7.122 126.992 119.914 -0.073 0.000 2.409 166 V HA 0.380 4.514 4.120 0.024 0.000 0.291 166 V C -0.183 175.811 176.094 -0.167 0.000 1.020 166 V CA -0.682 61.558 62.300 -0.099 0.000 0.848 166 V CB 1.994 33.777 31.823 -0.067 0.000 0.990 166 V HN 0.392 nan 8.190 nan 0.000 0.430 167 V N 5.778 125.574 119.914 -0.196 0.000 2.357 167 V HA 0.387 4.521 4.120 0.024 0.000 0.284 167 V C -0.044 175.998 176.094 -0.087 0.000 1.018 167 V CA -0.634 61.546 62.300 -0.199 0.000 0.841 167 V CB 1.859 33.446 31.823 -0.393 0.000 0.991 167 V HN 0.617 nan 8.190 nan 0.000 0.437 168 V N 4.586 124.495 119.914 -0.008 0.000 2.432 168 V HA 0.519 4.654 4.120 0.024 0.000 0.271 168 V C 0.466 176.560 176.094 0.000 0.000 1.046 168 V CA 0.488 62.783 62.300 -0.007 0.000 0.945 168 V CB 1.167 32.995 31.823 0.009 0.000 0.992 168 V HN 0.958 nan 8.190 nan 0.000 0.471 169 S N 3.516 119.191 115.700 -0.041 0.000 3.255 169 S HA 0.850 5.334 4.470 0.024 0.000 0.305 169 S C -0.549 174.042 174.600 -0.016 0.000 1.067 169 S CA -0.357 57.809 58.200 -0.057 0.000 0.966 169 S CB 2.094 65.233 63.200 -0.102 0.000 1.366 169 S HN 0.733 nan 8.310 nan 0.000 0.717 170 S N 0.048 115.741 115.700 -0.012 0.000 2.547 170 S HA 0.422 4.906 4.470 0.024 0.000 0.270 170 S C 0.630 175.277 174.600 0.078 0.000 1.150 170 S CA -0.742 57.502 58.200 0.073 0.000 0.850 170 S CB 1.157 64.474 63.200 0.195 0.000 1.118 170 S HN 0.604 nan 8.310 nan 0.000 0.461 171 L N 1.070 122.363 121.223 0.117 0.000 2.081 171 L HA -0.166 4.188 4.340 0.024 0.000 0.212 171 L C 2.364 179.426 176.870 0.320 0.000 1.080 171 L CA 1.822 56.784 54.840 0.203 0.000 0.754 171 L CB -0.494 41.703 42.059 0.230 0.000 0.893 171 L HN 0.906 nan 8.230 nan 0.000 0.433 172 A N -0.357 122.634 122.820 0.285 0.000 2.252 172 A HA 0.135 4.469 4.320 0.024 0.000 0.207 172 A C 1.913 179.748 177.584 0.417 0.000 1.194 172 A CA 0.901 53.209 52.037 0.450 0.000 0.809 172 A CB -0.613 18.590 19.000 0.338 0.000 0.814 172 A HN 0.429 nan 8.150 nan 0.000 0.482 173 G N -1.518 107.375 108.800 0.155 0.000 3.126 173 G HA2 0.203 4.177 3.960 0.024 0.000 0.224 173 G HA3 0.203 4.177 3.960 0.024 0.000 0.224 173 G C 1.168 175.706 174.900 -0.602 0.000 1.142 173 G CA 0.033 45.058 45.100 -0.125 0.000 0.759 173 G HN 0.268 nan 8.290 nan 0.000 0.550 174 K N -0.372 119.835 120.400 -0.323 0.000 2.511 174 K HA 0.240 4.574 4.320 0.024 0.000 0.206 174 K C 0.448 177.006 176.600 -0.071 0.000 1.333 174 K CA 0.428 56.526 56.287 -0.316 0.000 0.957 174 K CB 1.323 33.798 32.500 -0.042 0.000 1.172 174 K HN 0.315 nan 8.250 nan 0.000 0.547 175 V N -2.151 117.880 119.914 0.195 0.000 3.160 175 V HA 0.866 5.000 4.120 0.024 0.000 0.310 175 V C -0.944 175.368 176.094 0.364 0.000 1.181 175 V CA -1.403 61.053 62.300 0.261 0.000 1.047 175 V CB 1.707 33.568 31.823 0.062 0.000 1.068 175 V HN 0.020 nan 8.190 nan 0.000 0.441 176 A N 1.122 124.027 122.820 0.142 0.000 2.306 176 A HA 0.894 5.228 4.320 0.024 0.000 0.314 176 A C -1.248 176.273 177.584 -0.105 0.000 1.164 176 A CA -0.407 51.680 52.037 0.083 0.000 0.822 176 A CB 0.486 19.474 19.000 -0.019 0.000 1.130 176 A HN 0.991 nan 8.150 nan 0.000 0.496 177 Y N 1.280 121.626 120.300 0.076 0.000 2.524 177 Y HA 0.525 5.083 4.550 0.013 0.000 0.347 177 Y C -1.945 173.980 175.900 0.040 0.000 1.005 177 Y CA -1.774 56.362 58.100 0.060 0.000 1.025 177 Y CB 1.899 40.404 38.460 0.076 0.000 1.275 177 Y HN 0.589 nan 8.280 nan 0.000 0.460 178 P HA 0.152 nan 4.420 nan 0.000 0.274 178 P C -0.088 177.293 177.300 0.135 0.000 1.246 178 P CA -0.125 63.051 63.100 0.127 0.000 0.795 178 P CB 0.859 32.614 31.700 0.092 0.000 1.006 179 M N -2.343 117.323 119.600 0.111 0.000 2.990 179 M HA -0.147 4.348 4.480 0.024 0.000 0.206 179 M C 0.380 176.736 176.300 0.094 0.000 0.594 179 M CA 1.184 56.541 55.300 0.095 0.000 0.787 179 M CB -3.191 29.444 32.600 0.059 0.000 2.812 179 M HN 0.375 nan 8.290 nan 0.000 0.300 180 V N -2.903 117.080 119.914 0.116 0.000 2.841 180 V HA 0.805 4.939 4.120 0.024 0.000 0.363 180 V C 1.571 177.769 176.094 0.173 0.000 1.330 180 V CA 0.346 62.727 62.300 0.136 0.000 1.207 180 V CB -0.109 31.770 31.823 0.093 0.000 1.318 180 V HN 0.343 nan 8.190 nan 0.000 0.603 181 A N 1.608 124.501 122.820 0.121 0.000 1.865 181 A HA 0.028 4.363 4.320 0.024 0.000 0.217 181 A C 2.433 180.005 177.584 -0.020 0.000 1.191 181 A CA 2.645 54.690 52.037 0.013 0.000 0.623 181 A CB -0.790 18.169 19.000 -0.070 0.000 0.826 181 A HN 1.268 nan 8.150 nan 0.000 0.444 182 A N -1.658 121.177 122.820 0.026 0.000 1.902 182 A HA -0.130 4.204 4.320 0.024 0.000 0.217 182 A C 2.190 179.768 177.584 -0.010 0.000 1.181 182 A CA 1.782 53.789 52.037 -0.051 0.000 0.623 182 A CB -0.874 18.065 19.000 -0.102 0.000 0.818 182 A HN 0.807 nan 8.150 nan 0.000 0.443 183 Y N 0.959 121.242 120.300 -0.029 0.000 2.145 183 Y HA -0.170 4.390 4.550 0.017 0.000 0.286 183 Y C 2.723 178.628 175.900 0.008 0.000 1.145 183 Y CA 1.875 59.968 58.100 -0.011 0.000 1.148 183 Y CB -0.381 38.102 38.460 0.038 0.000 0.981 183 Y HN 0.282 nan 8.280 nan 0.000 0.507 184 S N 0.436 116.233 115.700 0.161 0.000 2.368 184 S HA -0.216 4.268 4.470 0.024 0.000 0.225 184 S C 2.261 176.869 174.600 0.013 0.000 1.030 184 S CA 1.040 59.317 58.200 0.129 0.000 0.999 184 S CB -0.839 62.451 63.200 0.149 0.000 0.844 184 S HN 0.668 nan 8.310 nan 0.000 0.459 185 A N 1.800 124.556 122.820 -0.106 0.000 1.892 185 A HA -0.170 4.165 4.320 0.024 0.000 0.218 185 A C 2.393 179.892 177.584 -0.141 0.000 1.188 185 A CA 2.306 54.245 52.037 -0.163 0.000 0.631 185 A CB -1.115 17.770 19.000 -0.192 0.000 0.822 185 A HN 0.655 nan 8.150 nan 0.000 0.447 186 S N -0.673 114.926 115.700 -0.168 0.000 2.383 186 S HA -0.128 4.356 4.470 0.024 0.000 0.227 186 S C 1.853 176.337 174.600 -0.193 0.000 1.026 186 S CA 1.339 59.423 58.200 -0.194 0.000 0.981 186 S CB -0.205 62.884 63.200 -0.185 0.000 0.818 186 S HN 0.454 nan 8.310 nan 0.000 0.472 187 K N 0.706 120.970 120.400 -0.227 0.000 2.116 187 K HA 0.196 4.530 4.320 0.024 0.000 0.203 187 K C 1.734 178.311 176.600 -0.038 0.000 1.052 187 K CA 0.739 56.909 56.287 -0.194 0.000 0.952 187 K CB -0.824 31.488 32.500 -0.313 0.000 0.729 187 K HN 0.499 nan 8.250 nan 0.000 0.446 188 F N 1.703 121.565 119.950 -0.147 0.000 2.126 188 F HA -0.257 4.290 4.527 0.033 0.000 0.299 188 F C 2.473 178.200 175.800 -0.121 0.000 1.096 188 F CA 1.272 59.212 58.000 -0.099 0.000 1.255 188 F CB -0.330 38.614 39.000 -0.093 0.000 0.997 188 F HN 0.038 nan 8.300 nan 0.000 0.479 189 A N 0.156 122.948 122.820 -0.046 0.000 1.940 189 A HA -0.172 4.163 4.320 0.024 0.000 0.219 189 A C 2.174 179.719 177.584 -0.065 0.000 1.176 189 A CA 1.460 53.316 52.037 -0.302 0.000 0.631 189 A CB -1.079 17.386 19.000 -0.891 0.000 0.814 189 A HN 0.408 nan 8.150 nan 0.000 0.446 190 L N -0.582 120.714 121.223 0.122 0.000 2.042 190 L HA -0.215 4.139 4.340 0.024 0.000 0.210 190 L C 2.473 179.569 176.870 0.376 0.000 1.076 190 L CA 1.705 56.794 54.840 0.415 0.000 0.749 190 L CB -0.546 41.640 42.059 0.211 0.000 0.893 190 L HN 0.415 nan 8.230 nan 0.000 0.432 191 D N 0.046 120.530 120.400 0.140 0.000 2.097 191 D HA -0.142 4.512 4.640 0.024 0.000 0.195 191 D C 2.103 178.465 176.300 0.103 0.000 0.989 191 D CA 1.544 55.591 54.000 0.078 0.000 0.827 191 D CB -0.187 40.569 40.800 -0.074 0.000 0.966 191 D HN 0.204 nan 8.370 nan 0.000 0.456 192 G N -0.560 108.289 108.800 0.083 0.000 2.446 192 G HA2 -0.282 3.692 3.960 0.024 0.000 0.217 192 G HA3 -0.282 3.692 3.960 0.024 0.000 0.217 192 G C 1.685 176.629 174.900 0.072 0.000 1.168 192 G CA 0.746 45.881 45.100 0.059 0.000 0.771 192 G HN 0.365 nan 8.290 nan 0.000 0.551 193 F N 0.376 120.345 119.950 0.031 0.000 2.060 193 F HA 0.093 4.634 4.527 0.022 0.000 0.295 193 F C 2.371 178.076 175.800 -0.159 0.000 1.120 193 F CA 1.431 59.406 58.000 -0.042 0.000 1.205 193 F CB -0.130 38.908 39.000 0.065 0.000 0.986 193 F HN 0.113 nan 8.300 nan 0.000 0.470 194 F N -0.089 119.974 119.950 0.187 0.000 2.234 194 F HA -0.142 4.398 4.527 0.022 0.000 0.299 194 F C 2.590 178.330 175.800 -0.100 0.000 1.087 194 F CA 1.373 59.399 58.000 0.043 0.000 1.340 194 F CB -0.811 38.275 39.000 0.144 0.000 1.031 194 F HN -0.126 nan 8.300 nan 0.000 0.500 195 S N -0.833 114.912 115.700 0.075 0.000 2.402 195 S HA -0.141 4.344 4.470 0.024 0.000 0.229 195 S C 2.223 176.762 174.600 -0.102 0.000 1.021 195 S CA 1.264 59.463 58.200 -0.003 0.000 0.974 195 S CB -0.308 62.901 63.200 0.015 0.000 0.800 195 S HN 0.254 nan 8.310 nan 0.000 0.484 196 S N 2.133 117.719 115.700 -0.189 0.000 2.357 196 S HA -0.008 4.476 4.470 0.024 0.000 0.221 196 S C 1.980 176.360 174.600 -0.367 0.000 1.031 196 S CA 1.295 59.337 58.200 -0.264 0.000 0.982 196 S CB -0.457 62.556 63.200 -0.311 0.000 0.853 196 S HN 0.736 nan 8.310 nan 0.000 0.458 197 I N 0.297 120.536 120.570 -0.552 0.000 2.493 197 I HA -0.019 4.165 4.170 0.024 0.000 0.254 197 I C 2.324 178.015 176.117 -0.710 0.000 1.160 197 I CA 1.153 62.031 61.300 -0.702 0.000 1.445 197 I CB -0.311 37.149 38.000 -0.899 0.000 1.086 197 I HN 0.085 nan 8.210 nan 0.000 0.433 198 R N 1.936 122.199 120.500 -0.396 0.000 2.083 198 R HA -0.177 4.177 4.340 0.024 0.000 0.237 198 R C 2.259 178.495 176.300 -0.105 0.000 1.137 198 R CA 1.881 57.860 56.100 -0.200 0.000 0.951 198 R CB -0.112 30.158 30.300 -0.050 0.000 0.851 198 R HN 0.405 nan 8.270 nan 0.000 0.434 199 K N 0.132 120.469 120.400 -0.104 0.000 2.097 199 K HA -0.144 4.191 4.320 0.024 0.000 0.206 199 K C 2.029 178.615 176.600 -0.024 0.000 1.049 199 K CA 1.782 58.048 56.287 -0.034 0.000 0.933 199 K CB -0.016 32.464 32.500 -0.032 0.000 0.717 199 K HN 0.341 nan 8.250 nan 0.000 0.442 200 E N -0.205 119.934 120.200 -0.101 0.000 2.077 200 E HA -0.182 4.182 4.350 0.024 0.000 0.193 200 E C 1.815 178.506 176.600 0.152 0.000 0.989 200 E CA 1.068 57.450 56.400 -0.031 0.000 0.800 200 E CB -0.070 29.559 29.700 -0.118 0.000 0.746 200 E HN 0.312 nan 8.360 nan 0.000 0.452 201 Y N 0.593 120.885 120.300 -0.014 0.000 2.293 201 Y HA -0.121 4.444 4.550 0.025 0.000 0.291 201 Y C 2.686 178.600 175.900 0.023 0.000 1.137 201 Y CA 0.641 58.746 58.100 0.009 0.000 1.202 201 Y CB -0.972 37.499 38.460 0.018 0.000 0.990 201 Y HN 0.010 nan 8.280 nan 0.000 0.537 202 S N 0.003 115.812 115.700 0.182 0.000 2.368 202 S HA -0.120 4.364 4.470 0.024 0.000 0.225 202 S C 2.158 176.823 174.600 0.109 0.000 1.030 202 S CA 1.628 59.904 58.200 0.126 0.000 0.999 202 S CB -0.669 62.593 63.200 0.103 0.000 0.844 202 S HN 0.283 nan 8.310 nan 0.000 0.459 203 V N 0.800 120.779 119.914 0.108 0.000 2.788 203 V HA 0.129 4.263 4.120 0.024 0.000 0.251 203 V C 1.979 178.131 176.094 0.098 0.000 1.068 203 V CA 1.559 63.919 62.300 0.100 0.000 1.090 203 V CB -0.728 31.159 31.823 0.106 0.000 0.710 203 V HN 0.618 nan 8.190 nan 0.000 0.467 204 S N -0.482 115.282 115.700 0.107 0.000 2.575 204 S HA 0.217 4.701 4.470 0.024 0.000 0.215 204 S C 0.979 175.612 174.600 0.055 0.000 0.966 204 S CA -0.069 58.184 58.200 0.088 0.000 0.911 204 S CB -0.472 62.789 63.200 0.100 0.000 0.780 204 S HN 0.653 nan 8.310 nan 0.000 0.514 205 R N 0.056 120.592 120.500 0.061 0.000 3.416 205 R HA -0.102 4.252 4.340 0.024 0.000 0.263 205 R C -1.105 175.195 176.300 0.000 0.000 1.053 205 R CA 0.509 56.631 56.100 0.038 0.000 0.705 205 R CB -2.530 27.789 30.300 0.031 0.000 1.124 205 R HN 0.385 nan 8.270 nan 0.000 0.444 206 V N 1.480 121.380 119.914 -0.024 0.000 2.408 206 V HA 0.053 4.188 4.120 0.024 0.000 0.267 206 V C 1.304 177.350 176.094 -0.080 0.000 1.047 206 V CA -0.075 62.138 62.300 -0.145 0.000 0.937 206 V CB 1.344 32.895 31.823 -0.455 0.000 0.999 206 V HN 0.321 nan 8.190 nan 0.000 0.472 207 N N 4.505 123.168 118.700 -0.061 0.000 3.250 207 N HA 0.223 4.978 4.740 0.024 0.000 0.307 207 N C -0.885 174.622 175.510 -0.005 0.000 1.355 207 N CA -0.207 52.838 53.050 -0.008 0.000 1.192 207 N CB 0.419 38.904 38.487 -0.003 0.000 1.478 207 N HN 0.467 nan 8.380 nan 0.000 0.543 208 V N 1.724 121.640 119.914 0.005 0.000 2.444 208 V HA 0.225 4.359 4.120 0.024 0.000 0.294 208 V C 0.225 176.414 176.094 0.158 0.000 1.022 208 V CA -0.842 61.490 62.300 0.054 0.000 0.850 208 V CB 1.425 33.249 31.823 0.003 0.000 0.992 208 V HN 0.405 nan 8.190 nan 0.000 0.426 209 S N 5.813 121.586 115.700 0.122 0.000 2.601 209 S HA 0.764 5.249 4.470 0.024 0.000 0.271 209 S C -0.548 174.135 174.600 0.138 0.000 1.305 209 S CA -0.544 57.731 58.200 0.124 0.000 1.022 209 S CB 1.199 64.448 63.200 0.081 0.000 0.940 209 S HN 0.511 nan 8.310 nan 0.000 0.525 210 I N 1.509 122.151 120.570 0.120 0.000 2.478 210 I HA 0.304 4.489 4.170 0.024 0.000 0.287 210 I C -0.655 175.489 176.117 0.045 0.000 1.042 210 I CA -0.396 60.963 61.300 0.099 0.000 1.067 210 I CB 2.370 40.459 38.000 0.149 0.000 1.233 210 I HN 0.628 nan 8.210 nan 0.000 0.431 211 T N 6.877 121.431 114.554 -0.000 0.000 2.786 211 T HA 0.472 4.836 4.350 0.024 0.000 0.283 211 T C -0.647 174.011 174.700 -0.070 0.000 0.992 211 T CA -0.369 61.716 62.100 -0.025 0.000 0.954 211 T CB 1.414 70.266 68.868 -0.027 0.000 0.934 211 T HN 0.219 nan 8.240 nan 0.000 0.440 212 L N 4.178 125.356 121.223 -0.075 0.000 2.272 212 L HA 0.584 4.938 4.340 0.024 0.000 0.289 212 L C -0.809 175.962 176.870 -0.165 0.000 1.032 212 L CA -0.393 54.379 54.840 -0.113 0.000 0.810 212 L CB 0.311 42.318 42.059 -0.088 0.000 1.205 212 L HN 0.739 nan 8.230 nan 0.000 0.422 213 C N 4.587 123.792 119.300 -0.157 0.000 2.303 213 C HA 0.623 5.098 4.460 0.024 0.000 0.326 213 C C 0.012 174.885 174.990 -0.196 0.000 1.285 213 C CA -1.038 57.875 59.018 -0.174 0.000 1.675 213 C CB 0.836 28.512 27.740 -0.107 0.000 2.289 213 C HN 0.551 nan 8.230 nan 0.000 0.512 214 V N 5.589 125.322 119.914 -0.303 0.000 2.313 214 V HA 0.376 4.510 4.120 0.024 0.000 0.278 214 V C -0.114 175.948 176.094 -0.052 0.000 1.017 214 V CA -0.098 62.058 62.300 -0.239 0.000 0.823 214 V CB 0.717 32.243 31.823 -0.495 0.000 1.010 214 V HN 0.698 nan 8.190 nan 0.000 0.443 215 L N 4.384 125.623 121.223 0.027 0.000 2.307 215 L HA 0.704 5.058 4.340 0.024 0.000 0.284 215 L C 1.103 178.032 176.870 0.098 0.000 1.023 215 L CA -0.293 54.608 54.840 0.101 0.000 0.810 215 L CB 1.618 43.735 42.059 0.098 0.000 1.231 215 L HN 0.692 nan 8.230 nan 0.000 0.423 216 G N 2.025 110.888 108.800 0.106 0.000 2.485 216 G HA2 0.294 4.268 3.960 0.024 0.000 0.260 216 G HA3 0.294 4.268 3.960 0.024 0.000 0.260 216 G C -0.551 174.379 174.900 0.050 0.000 1.459 216 G CA -0.656 44.484 45.100 0.066 0.000 1.060 216 G HN 0.421 nan 8.290 nan 0.000 0.546 217 L N 0.537 121.772 121.223 0.020 0.000 2.418 217 L HA 0.355 4.709 4.340 0.024 0.000 0.274 217 L C -0.502 176.395 176.870 0.045 0.000 1.135 217 L CA -0.183 54.659 54.840 0.004 0.000 0.870 217 L CB 0.096 42.140 42.059 -0.025 0.000 1.154 217 L HN 0.133 nan 8.230 nan 0.000 0.462 218 I N 4.531 125.132 120.570 0.052 0.000 2.530 218 I HA 0.247 4.432 4.170 0.024 0.000 0.297 218 I C 0.046 176.195 176.117 0.052 0.000 1.011 218 I CA -0.679 60.672 61.300 0.085 0.000 1.107 218 I CB 1.573 39.630 38.000 0.095 0.000 1.285 218 I HN 0.625 nan 8.210 nan 0.000 0.436 219 D N 2.403 122.841 120.400 0.063 0.000 2.841 219 D HA -0.027 4.627 4.640 0.024 0.000 0.244 219 D C 0.618 176.944 176.300 0.043 0.000 1.228 219 D CA -0.294 53.738 54.000 0.053 0.000 0.872 219 D CB -0.661 40.176 40.800 0.063 0.000 1.082 219 D HN 0.579 nan 8.370 nan 0.000 0.457 220 T N -3.680 110.893 114.554 0.031 0.000 2.856 220 T HA 0.037 4.401 4.350 0.024 0.000 0.306 220 T C 1.164 175.877 174.700 0.021 0.000 1.062 220 T CA -0.491 61.621 62.100 0.020 0.000 1.083 220 T CB 1.802 70.677 68.868 0.012 0.000 0.984 220 T HN 0.222 nan 8.240 nan 0.000 0.542 221 E N 1.151 121.360 120.200 0.016 0.000 2.097 221 E HA -0.196 4.169 4.350 0.024 0.000 0.196 221 E C 1.941 178.551 176.600 0.016 0.000 1.000 221 E CA 1.856 58.267 56.400 0.018 0.000 0.804 221 E CB -0.548 29.157 29.700 0.009 0.000 0.740 221 E HN 0.826 nan 8.360 nan 0.000 0.454 222 T N 0.349 114.907 114.554 0.007 0.000 2.652 222 T HA -0.207 4.157 4.350 0.024 0.000 0.267 222 T C 1.834 176.526 174.700 -0.013 0.000 1.039 222 T CA 1.617 63.716 62.100 -0.001 0.000 1.153 222 T CB -0.423 68.444 68.868 -0.002 0.000 0.863 222 T HN 0.395 nan 8.240 nan 0.000 0.428 223 A N 1.482 124.292 122.820 -0.017 0.000 1.933 223 A HA -0.038 4.297 4.320 0.024 0.000 0.218 223 A C 2.269 179.831 177.584 -0.037 0.000 1.175 223 A CA 1.315 53.327 52.037 -0.042 0.000 0.628 223 A CB -0.496 18.480 19.000 -0.039 0.000 0.814 223 A HN 0.324 nan 8.150 nan 0.000 0.444 224 M N -0.358 119.258 119.600 0.027 0.000 2.319 224 M HA -0.032 4.462 4.480 0.024 0.000 0.265 224 M C 1.747 178.160 176.300 0.188 0.000 1.068 224 M CA 1.249 56.629 55.300 0.134 0.000 1.118 224 M CB -1.007 31.696 32.600 0.173 0.000 1.395 224 M HN 0.399 nan 8.290 nan 0.000 0.435 225 K N -0.041 120.410 120.400 0.085 0.000 2.155 225 K HA 0.037 4.371 4.320 0.024 0.000 0.203 225 K C 2.070 178.692 176.600 0.036 0.000 1.052 225 K CA 1.162 57.489 56.287 0.067 0.000 0.948 225 K CB -0.008 32.509 32.500 0.028 0.000 0.728 225 K HN 0.254 nan 8.250 nan 0.000 0.448 226 A N 1.407 124.219 122.820 -0.014 0.000 1.898 226 A HA -0.006 4.328 4.320 0.024 0.000 0.214 226 A C 1.361 178.895 177.584 -0.084 0.000 1.183 226 A CA 0.639 52.645 52.037 -0.052 0.000 0.622 226 A CB -0.420 18.531 19.000 -0.081 0.000 0.824 226 A HN 0.141 nan 8.150 nan 0.000 0.444 227 V N -2.558 117.252 119.914 -0.172 0.000 3.295 227 V HA 0.657 4.792 4.120 0.024 0.000 0.308 227 V C 0.227 176.164 176.094 -0.261 0.000 1.068 227 V CA -0.154 61.984 62.300 -0.270 0.000 1.062 227 V CB 1.316 32.906 31.823 -0.389 0.000 1.162 227 V HN 0.297 nan 8.190 nan 0.000 0.456 228 S N 0.396 115.987 115.700 -0.181 0.000 2.521 228 S HA 0.736 5.220 4.470 0.024 0.000 0.295 228 S C 0.259 174.920 174.600 0.102 0.000 1.098 228 S CA 0.609 58.831 58.200 0.036 0.000 0.999 228 S CB 0.667 63.880 63.200 0.022 0.000 1.034 228 S HN 2.706 nan 8.310 nan 0.000 0.483 229 G N 3.973 112.926 108.800 0.254 0.000 2.566 229 G HA2 -0.296 3.679 3.960 0.024 0.000 0.280 229 G HA3 -0.296 3.679 3.960 0.024 0.000 0.280 229 G C 0.874 175.902 174.900 0.213 0.000 1.225 229 G CA 0.441 45.645 45.100 0.173 0.000 0.966 229 G HN 1.688 nan 8.290 nan 0.000 0.560 230 I N -0.718 119.911 120.570 0.098 0.000 2.916 230 I HA 0.040 4.225 4.170 0.024 0.000 0.267 230 I C 2.349 178.505 176.117 0.065 0.000 1.263 230 I CA 1.469 62.815 61.300 0.076 0.000 1.471 230 I CB -0.595 37.426 38.000 0.034 0.000 1.089 230 I HN 0.302 nan 8.210 nan 0.000 0.468 231 V N 2.000 121.933 119.914 0.031 0.000 2.469 231 V HA -0.297 3.837 4.120 0.024 0.000 0.251 231 V C 2.617 178.686 176.094 -0.041 0.000 1.064 231 V CA 2.155 64.434 62.300 -0.035 0.000 1.066 231 V CB -1.385 30.379 31.823 -0.099 0.000 0.667 231 V HN 0.592 nan 8.190 nan 0.000 0.461 232 H N -0.505 118.562 119.070 -0.005 0.000 2.390 232 H HA -0.155 4.417 4.556 0.027 0.000 0.298 232 H C 2.188 177.517 175.328 0.002 0.000 1.106 232 H CA 1.819 57.865 56.048 -0.003 0.000 1.297 232 H CB -0.142 29.618 29.762 -0.003 0.000 1.375 232 H HN 0.411 nan 8.280 nan 0.000 0.509 233 M N 0.544 120.218 119.600 0.124 0.000 2.618 233 M HA -0.046 4.448 4.480 0.024 0.000 0.240 233 M C 0.847 177.172 176.300 0.042 0.000 1.123 233 M CA 0.833 56.176 55.300 0.071 0.000 1.060 233 M CB 0.187 32.819 32.600 0.053 0.000 1.535 233 M HN 0.216 nan 8.290 nan 0.000 0.507 234 Q N 0.119 119.938 119.800 0.030 0.000 2.204 234 Q HA 0.351 4.705 4.340 0.024 0.000 0.209 234 Q C 0.061 176.068 176.000 0.011 0.000 0.861 234 Q CA -0.465 55.345 55.803 0.012 0.000 0.971 234 Q CB 0.592 29.329 28.738 -0.001 0.000 1.095 234 Q HN 0.333 nan 8.270 nan 0.000 0.486 235 A N 0.843 123.678 122.820 0.026 0.000 2.316 235 A HA 0.712 5.046 4.320 0.024 0.000 0.284 235 A C -0.093 177.521 177.584 0.051 0.000 1.115 235 A CA -0.389 51.668 52.037 0.033 0.000 0.812 235 A CB 0.604 19.628 19.000 0.041 0.000 1.064 235 A HN 0.324 nan 8.150 nan 0.000 0.489 236 A N 2.809 125.673 122.820 0.072 0.000 2.302 236 A HA 0.724 5.058 4.320 0.024 0.000 0.285 236 A C -2.590 175.096 177.584 0.169 0.000 1.105 236 A CA -1.736 50.375 52.037 0.123 0.000 0.816 236 A CB -0.130 18.957 19.000 0.145 0.000 1.067 236 A HN 0.590 nan 8.150 nan 0.000 0.489 237 P HA 0.127 nan 4.420 nan 0.000 0.276 237 P C 0.271 177.645 177.300 0.123 0.000 1.235 237 P CA -0.232 62.949 63.100 0.135 0.000 0.772 237 P CB 0.712 32.487 31.700 0.125 0.000 0.871 238 K N 3.183 123.631 120.400 0.081 0.000 2.147 238 K HA -0.215 4.119 4.320 0.024 0.000 0.205 238 K C 1.603 178.225 176.600 0.037 0.000 1.049 238 K CA 1.396 57.710 56.287 0.045 0.000 0.936 238 K CB -0.305 32.214 32.500 0.031 0.000 0.722 238 K HN 0.354 nan 8.250 nan 0.000 0.446 239 E N 1.380 121.624 120.200 0.072 0.000 2.072 239 E HA -0.235 4.130 4.350 0.024 0.000 0.191 239 E C 2.142 178.850 176.600 0.181 0.000 0.985 239 E CA 1.210 57.696 56.400 0.142 0.000 0.801 239 E CB 0.071 29.846 29.700 0.126 0.000 0.750 239 E HN 0.519 nan 8.360 nan 0.000 0.452 240 E N -0.030 120.213 120.200 0.073 0.000 2.072 240 E HA -0.202 4.162 4.350 0.024 0.000 0.191 240 E C 2.209 178.615 176.600 -0.324 0.000 0.985 240 E CA 1.130 57.515 56.400 -0.026 0.000 0.801 240 E CB -0.226 29.535 29.700 0.101 0.000 0.750 240 E HN 0.377 nan 8.360 nan 0.000 0.452 241 C N 0.545 119.565 119.300 -0.468 0.000 2.393 241 C HA -0.151 4.323 4.460 0.024 0.000 0.276 241 C C 2.907 177.627 174.990 -0.450 0.000 1.215 241 C CA 1.628 60.135 59.018 -0.852 0.000 1.743 241 C CB -1.227 26.272 27.740 -0.402 0.000 2.044 241 C HN 0.605 nan 8.230 nan 0.000 0.464 242 A N -0.062 122.642 122.820 -0.192 0.000 1.908 242 A HA -0.149 4.185 4.320 0.024 0.000 0.218 242 A C 2.107 179.588 177.584 -0.171 0.000 1.181 242 A CA 2.036 54.025 52.037 -0.079 0.000 0.627 242 A CB -0.888 18.180 19.000 0.113 0.000 0.818 242 A HN 0.673 nan 8.150 nan 0.000 0.445 243 L N -0.304 120.728 121.223 -0.319 0.000 2.046 243 L HA -0.117 4.238 4.340 0.024 0.000 0.208 243 L C 2.157 178.765 176.870 -0.436 0.000 1.077 243 L CA 2.205 56.708 54.840 -0.561 0.000 0.747 243 L CB -0.617 41.020 42.059 -0.705 0.000 0.896 243 L HN 0.340 nan 8.230 nan 0.000 0.432 244 E N -0.156 119.818 120.200 -0.377 0.000 2.153 244 E HA -0.184 4.181 4.350 0.024 0.000 0.194 244 E C 2.336 178.784 176.600 -0.253 0.000 0.988 244 E CA 1.494 57.711 56.400 -0.305 0.000 0.811 244 E CB -0.287 29.252 29.700 -0.269 0.000 0.746 244 E HN 0.590 nan 8.360 nan 0.000 0.466 245 I N 0.626 121.050 120.570 -0.243 0.000 2.179 245 I HA -0.255 3.930 4.170 0.024 0.000 0.242 245 I C 2.393 178.413 176.117 -0.161 0.000 1.088 245 I CA 0.908 62.107 61.300 -0.167 0.000 1.357 245 I CB -0.243 37.676 38.000 -0.136 0.000 1.051 245 I HN 0.027 nan 8.210 nan 0.000 0.409 246 I N 0.602 121.056 120.570 -0.194 0.000 2.226 246 I HA -0.304 3.880 4.170 0.024 0.000 0.245 246 I C 2.528 178.494 176.117 -0.252 0.000 1.100 246 I CA 1.484 62.681 61.300 -0.171 0.000 1.374 246 I CB -0.380 37.528 38.000 -0.154 0.000 1.057 246 I HN 0.157 nan 8.210 nan 0.000 0.413 247 K N 0.660 120.766 120.400 -0.490 0.000 2.057 247 K HA -0.134 4.200 4.320 0.024 0.000 0.207 247 K C 2.208 178.685 176.600 -0.205 0.000 1.049 247 K CA 1.562 57.459 56.287 -0.650 0.000 0.931 247 K CB -0.580 31.473 32.500 -0.746 0.000 0.714 247 K HN 0.458 nan 8.250 nan 0.000 0.440 248 G N 0.915 109.624 108.800 -0.151 0.000 2.446 248 G HA2 -0.243 3.731 3.960 0.024 0.000 0.217 248 G HA3 -0.243 3.731 3.960 0.024 0.000 0.217 248 G C 1.585 176.472 174.900 -0.023 0.000 1.168 248 G CA 1.111 46.175 45.100 -0.060 0.000 0.771 248 G HN 0.429 nan 8.290 nan 0.000 0.551 249 G N 1.058 109.838 108.800 -0.033 0.000 2.421 249 G HA2 0.049 4.024 3.960 0.024 0.000 0.216 249 G HA3 0.049 4.024 3.960 0.024 0.000 0.216 249 G C 2.073 176.999 174.900 0.044 0.000 1.171 249 G CA 1.544 46.645 45.100 0.002 0.000 0.775 249 G HN 0.659 nan 8.290 nan 0.000 0.543 250 A N 0.406 123.273 122.820 0.078 0.000 1.933 250 A HA 0.136 4.470 4.320 0.024 0.000 0.218 250 A C 2.259 179.923 177.584 0.134 0.000 1.175 250 A CA 1.070 53.198 52.037 0.152 0.000 0.628 250 A CB -0.309 18.893 19.000 0.338 0.000 0.814 250 A HN 0.358 nan 8.150 nan 0.000 0.444 251 L N -1.782 119.515 121.223 0.122 0.000 2.591 251 L HA 0.111 4.465 4.340 0.024 0.000 0.228 251 L C 0.520 177.429 176.870 0.065 0.000 1.133 251 L CA 0.019 54.918 54.840 0.100 0.000 0.880 251 L CB -0.130 41.990 42.059 0.101 0.000 1.033 251 L HN 0.396 nan 8.230 nan 0.000 0.450 252 R N -0.110 120.424 120.500 0.057 0.000 3.651 252 R HA -0.183 4.171 4.340 0.024 0.000 0.292 252 R C -0.104 176.222 176.300 0.044 0.000 1.161 252 R CA 0.312 56.442 56.100 0.050 0.000 0.787 252 R CB -2.080 28.252 30.300 0.053 0.000 1.249 252 R HN 0.507 nan 8.270 nan 0.000 0.476 253 Q N 0.593 120.415 119.800 0.037 0.000 2.392 253 Q HA 0.022 4.376 4.340 0.024 0.000 0.262 253 Q C 1.009 177.027 176.000 0.031 0.000 1.003 253 Q CA 0.067 55.891 55.803 0.034 0.000 0.888 253 Q CB 0.653 29.410 28.738 0.031 0.000 1.260 253 Q HN 0.264 nan 8.270 nan 0.000 0.435 254 E N 1.365 121.588 120.200 0.038 0.000 2.072 254 E HA -0.105 4.259 4.350 0.024 0.000 0.190 254 E C -0.272 176.340 176.600 0.020 0.000 0.982 254 E CA 0.974 57.395 56.400 0.036 0.000 0.803 254 E CB 0.356 30.083 29.700 0.045 0.000 0.755 254 E HN 0.518 nan 8.360 nan 0.000 0.453 255 E N 0.055 120.275 120.200 0.033 0.000 2.340 255 E HA 0.405 4.769 4.350 0.024 0.000 0.273 255 E C -1.456 175.147 176.600 0.005 0.000 0.891 255 E CA -0.513 55.878 56.400 -0.015 0.000 0.757 255 E CB 3.142 32.864 29.700 0.035 0.000 1.231 255 E HN -0.181 nan 8.360 nan 0.000 0.439 256 V N 2.579 122.427 119.914 -0.110 0.000 2.540 256 V HA 0.370 4.505 4.120 0.024 0.000 0.302 256 V C -1.391 174.605 176.094 -0.164 0.000 1.035 256 V CA -0.733 61.545 62.300 -0.038 0.000 0.873 256 V CB 0.878 32.673 31.823 -0.046 0.000 0.992 256 V HN 0.570 nan 8.190 nan 0.000 0.428 257 Y N 4.144 124.479 120.300 0.057 0.000 2.341 257 Y HA 0.617 5.180 4.550 0.021 0.000 0.338 257 Y C -0.670 175.305 175.900 0.126 0.000 0.965 257 Y CA -0.649 57.493 58.100 0.070 0.000 1.108 257 Y CB 1.778 40.259 38.460 0.034 0.000 1.180 257 Y HN 0.650 nan 8.280 nan 0.000 0.458 258 Y N 2.787 123.149 120.300 0.104 0.000 2.386 258 Y HA 0.552 5.116 4.550 0.023 0.000 0.334 258 Y C -1.405 174.539 175.900 0.072 0.000 1.002 258 Y CA -0.831 57.309 58.100 0.067 0.000 1.068 258 Y CB 1.639 40.111 38.460 0.020 0.000 1.203 258 Y HN 0.761 nan 8.280 nan 0.000 0.443 259 D N 1.194 121.246 120.400 -0.580 0.000 2.622 259 D HA 0.221 4.875 4.640 0.024 0.000 0.255 259 D C 0.082 176.114 176.300 -0.447 0.000 1.246 259 D CA 0.053 53.836 54.000 -0.360 0.000 0.795 259 D CB 1.783 42.529 40.800 -0.090 0.000 1.369 259 D HN 0.377 nan 8.370 nan 0.000 0.425 260 S N 0.163 115.726 115.700 -0.228 0.000 2.474 260 S HA 0.037 4.521 4.470 0.024 0.000 0.235 260 S C 0.808 175.367 174.600 -0.069 0.000 0.997 260 S CA 0.354 58.472 58.200 -0.138 0.000 0.949 260 S CB -0.051 63.120 63.200 -0.049 0.000 0.766 260 S HN 0.262 nan 8.310 nan 0.000 0.517 261 S N -0.438 115.241 115.700 -0.034 0.000 2.500 261 S HA 0.596 5.080 4.470 0.024 0.000 0.301 261 S C 0.523 175.162 174.600 0.066 0.000 1.092 261 S CA -0.877 57.358 58.200 0.058 0.000 1.030 261 S CB 1.125 64.396 63.200 0.118 0.000 1.031 261 S HN 0.345 nan 8.310 nan 0.000 0.483 262 L N 3.321 124.590 121.223 0.075 0.000 2.201 262 L HA -0.029 4.326 4.340 0.024 0.000 0.212 262 L C 1.459 178.339 176.870 0.017 0.000 1.105 262 L CA 1.085 55.931 54.840 0.008 0.000 0.775 262 L CB -0.263 41.764 42.059 -0.054 0.000 0.913 262 L HN 0.747 nan 8.230 nan 0.000 0.440 263 W N 0.138 121.420 121.300 -0.029 0.000 2.342 263 W HA -0.195 4.479 4.660 0.023 0.000 0.297 263 W C 2.659 179.165 176.519 -0.022 0.000 1.213 263 W CA 1.655 58.986 57.345 -0.023 0.000 1.251 263 W CB -0.880 28.571 29.460 -0.015 0.000 1.136 263 W HN 0.031 nan 8.180 nan 0.000 0.526 264 T N -0.873 113.806 114.554 0.207 0.000 2.698 264 T HA -0.187 4.178 4.350 0.024 0.000 0.260 264 T C 1.869 176.609 174.700 0.067 0.000 1.044 264 T CA 2.439 64.615 62.100 0.127 0.000 1.149 264 T CB -1.003 67.927 68.868 0.103 0.000 0.864 264 T HN 0.248 nan 8.240 nan 0.000 0.419 265 T N 1.272 115.847 114.554 0.036 0.000 2.867 265 T HA 0.090 4.454 4.350 0.024 0.000 0.268 265 T C 2.039 176.675 174.700 -0.107 0.000 1.057 265 T CA 0.733 62.835 62.100 0.003 0.000 1.136 265 T CB -0.609 68.274 68.868 0.024 0.000 0.874 265 T HN 0.237 nan 8.240 nan 0.000 0.466 266 L N -0.138 121.030 121.223 -0.093 0.000 2.095 266 L HA 0.227 4.582 4.340 0.024 0.000 0.204 266 L C 2.654 179.445 176.870 -0.132 0.000 1.080 266 L CA 0.837 55.595 54.840 -0.138 0.000 0.759 266 L CB -0.399 41.567 42.059 -0.154 0.000 0.914 266 L HN 0.223 nan 8.230 nan 0.000 0.439 267 L N -0.880 120.301 121.223 -0.070 0.000 2.341 267 L HA -0.097 4.257 4.340 0.024 0.000 0.214 267 L C 2.313 179.157 176.870 -0.043 0.000 1.115 267 L CA 0.434 55.251 54.840 -0.038 0.000 0.820 267 L CB -0.043 42.042 42.059 0.042 0.000 0.944 267 L HN 0.191 nan 8.230 nan 0.000 0.452 268 I N -0.439 120.100 120.570 -0.052 0.000 2.928 268 I HA -0.057 4.127 4.170 0.024 0.000 0.266 268 I C 1.441 177.483 176.117 -0.125 0.000 1.234 268 I CA 0.462 61.746 61.300 -0.025 0.000 1.483 268 I CB -0.101 37.946 38.000 0.077 0.000 1.097 268 I HN 0.031 nan 8.210 nan 0.000 0.455 269 R N 1.466 121.781 120.500 -0.308 0.000 2.570 269 R HA -0.014 4.340 4.340 0.024 0.000 0.277 269 R C 0.297 176.505 176.300 -0.154 0.000 1.039 269 R CA 0.261 56.138 56.100 -0.371 0.000 1.065 269 R CB -0.151 29.884 30.300 -0.442 0.000 0.964 269 R HN 0.300 nan 8.270 nan 0.000 0.428 270 N N 4.167 122.813 118.700 -0.091 0.000 3.012 270 N HA 0.145 4.899 4.740 0.024 0.000 0.270 270 N C -1.710 173.776 175.510 -0.040 0.000 1.469 270 N CA -1.564 51.459 53.050 -0.044 0.000 0.928 270 N CB 0.828 39.308 38.487 -0.011 0.000 1.219 270 N HN 0.371 nan 8.380 nan 0.000 0.492 271 P HA -0.079 nan 4.420 nan 0.000 0.220 271 P C 1.081 178.358 177.300 -0.038 0.000 1.148 271 P CA 0.879 63.950 63.100 -0.047 0.000 0.803 271 P CB 0.404 32.069 31.700 -0.058 0.000 0.782 272 S N 0.149 115.828 115.700 -0.036 0.000 2.383 272 S HA -0.166 4.318 4.470 0.024 0.000 0.229 272 S C 2.106 176.678 174.600 -0.047 0.000 1.030 272 S CA 1.243 59.421 58.200 -0.036 0.000 1.002 272 S CB -0.644 62.540 63.200 -0.027 0.000 0.829 272 S HN 0.259 nan 8.310 nan 0.000 0.467 273 R N 1.426 121.905 120.500 -0.036 0.000 2.080 273 R HA -0.082 4.272 4.340 0.024 0.000 0.236 273 R C 2.008 178.282 176.300 -0.044 0.000 1.137 273 R CA 1.333 57.410 56.100 -0.040 0.000 0.943 273 R CB -0.113 30.179 30.300 -0.013 0.000 0.846 273 R HN 0.086 nan 8.270 nan 0.000 0.431 274 K N 0.548 120.936 120.400 -0.019 0.000 2.148 274 K HA -0.083 4.251 4.320 0.024 0.000 0.204 274 K C 2.097 178.704 176.600 0.013 0.000 1.050 274 K CA 1.168 57.456 56.287 0.002 0.000 0.942 274 K CB -0.201 32.302 32.500 0.005 0.000 0.724 274 K HN 0.336 nan 8.250 nan 0.000 0.446 275 I N 0.961 121.524 120.570 -0.013 0.000 2.179 275 I HA -0.303 3.882 4.170 0.024 0.000 0.242 275 I C 2.245 178.357 176.117 -0.008 0.000 1.088 275 I CA 1.152 62.461 61.300 0.015 0.000 1.357 275 I CB -0.237 37.756 38.000 -0.011 0.000 1.051 275 I HN 0.043 nan 8.210 nan 0.000 0.409 276 L N 0.097 121.225 121.223 -0.157 0.000 2.093 276 L HA -0.193 4.161 4.340 0.024 0.000 0.208 276 L C 2.471 179.009 176.870 -0.553 0.000 1.085 276 L CA 1.355 55.910 54.840 -0.475 0.000 0.755 276 L CB -0.618 41.086 42.059 -0.592 0.000 0.904 276 L HN 0.253 nan 8.230 nan 0.000 0.435 277 E N -0.229 119.834 120.200 -0.228 0.000 2.085 277 E HA -0.273 4.091 4.350 0.024 0.000 0.194 277 E C 1.994 178.627 176.600 0.054 0.000 0.994 277 E CA 1.572 57.944 56.400 -0.048 0.000 0.801 277 E CB -0.206 29.513 29.700 0.032 0.000 0.743 277 E HN 0.394 nan 8.360 nan 0.000 0.453 278 F N 1.256 121.172 119.950 -0.056 0.000 2.113 278 F HA -0.125 4.416 4.527 0.023 0.000 0.297 278 F C 1.867 177.664 175.800 -0.005 0.000 1.103 278 F CA 1.201 59.192 58.000 -0.015 0.000 1.248 278 F CB -0.094 38.893 39.000 -0.021 0.000 0.999 278 F HN -0.100 nan 8.300 nan 0.000 0.475 279 L N -0.888 120.284 121.223 -0.084 0.000 2.141 279 L HA -0.243 4.111 4.340 0.024 0.000 0.209 279 L C 2.241 179.108 176.870 -0.006 0.000 1.094 279 L CA 1.273 56.048 54.840 -0.109 0.000 0.763 279 L CB -0.863 41.223 42.059 0.045 0.000 0.908 279 L HN 0.256 nan 8.230 nan 0.000 0.437 280 Y N -0.816 119.402 120.300 -0.137 0.000 2.516 280 Y HA -0.139 4.425 4.550 0.023 0.000 0.291 280 Y C 2.868 178.538 175.900 -0.383 0.000 1.131 280 Y CA 0.304 58.309 58.100 -0.158 0.000 1.281 280 Y CB 0.004 38.473 38.460 0.015 0.000 1.013 280 Y HN 0.339 nan 8.280 nan 0.000 0.554 281 S N -0.606 114.990 115.700 -0.173 0.000 2.453 281 S HA -0.153 4.332 4.470 0.024 0.000 0.231 281 S C 1.818 176.176 174.600 -0.403 0.000 1.005 281 S CA 1.239 59.303 58.200 -0.227 0.000 0.949 281 S CB -0.919 62.240 63.200 -0.068 0.000 0.774 281 S HN 0.487 nan 8.310 nan 0.000 0.510 282 T N -1.313 113.008 114.554 -0.389 0.000 3.055 282 T HA 0.151 4.515 4.350 0.024 0.000 0.265 282 T C 1.565 176.071 174.700 -0.324 0.000 1.111 282 T CA 0.928 62.850 62.100 -0.296 0.000 1.118 282 T CB -0.477 68.248 68.868 -0.238 0.000 0.909 282 T HN 0.334 nan 8.240 nan 0.000 0.501 283 S N 0.824 116.205 115.700 -0.532 0.000 2.575 283 S HA 0.287 4.771 4.470 0.024 0.000 0.215 283 S C -0.565 173.814 174.600 -0.368 0.000 0.966 283 S CA -0.653 57.291 58.200 -0.427 0.000 0.911 283 S CB -0.294 62.678 63.200 -0.381 0.000 0.780 283 S HN 0.802 nan 8.310 nan 0.000 0.514 284 Y N 0.197 120.496 120.300 -0.002 0.000 2.499 284 Y HA 0.519 5.083 4.550 0.024 0.000 0.347 284 Y C -0.245 175.674 175.900 0.031 0.000 0.987 284 Y CA -1.514 56.597 58.100 0.019 0.000 1.044 284 Y CB 0.742 39.224 38.460 0.036 0.000 1.245 284 Y HN -0.143 nan 8.280 nan 0.000 0.461 285 N N 3.240 122.061 118.700 0.202 0.000 2.501 285 N HA 0.212 4.966 4.740 0.024 0.000 0.245 285 N C 0.026 175.620 175.510 0.140 0.000 0.974 285 N CA -0.535 52.586 53.050 0.117 0.000 0.941 285 N CB 0.640 39.159 38.487 0.054 0.000 1.122 285 N HN 0.703 nan 8.380 nan 0.000 0.507 286 M N 1.438 121.132 119.600 0.156 0.000 2.495 286 M HA 0.057 4.552 4.480 0.024 0.000 0.237 286 M C 0.349 176.710 176.300 0.102 0.000 1.131 286 M CA 0.222 55.656 55.300 0.224 0.000 1.032 286 M CB -0.615 32.117 32.600 0.221 0.000 1.513 286 M HN 0.452 nan 8.290 nan 0.000 0.488 287 D N 1.388 121.792 120.400 0.005 0.000 2.178 287 D HA -0.108 4.546 4.640 0.024 0.000 0.201 287 D C 2.078 178.299 176.300 -0.132 0.000 0.980 287 D CA 1.061 55.038 54.000 -0.038 0.000 0.842 287 D CB -0.019 40.759 40.800 -0.036 0.000 0.948 287 D HN 0.260 nan 8.370 nan 0.000 0.472 288 R N -1.087 119.226 120.500 -0.313 0.000 2.127 288 R HA -0.041 4.313 4.340 0.024 0.000 0.238 288 R C 0.281 176.252 176.300 -0.548 0.000 1.134 288 R CA 0.849 56.622 56.100 -0.545 0.000 0.975 288 R CB 0.008 29.751 30.300 -0.927 0.000 0.865 288 R HN 0.174 nan 8.270 nan 0.000 0.447 289 F N 0.000 119.958 119.950 0.014 0.000 2.286 289 F HA 0.000 4.542 4.527 0.025 0.000 0.279 289 F CA 0.000 58.008 58.000 0.014 0.000 1.383 289 F CB 0.000 39.006 39.000 0.010 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574