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 3d5q_1_D 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 ETAMKAVSXX XXMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY S 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 0.000 175.992 176.000 -0.014 0.000 1.003 21 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 21 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 22 P HA 0.028 nan 4.420 nan 0.000 0.252 22 P C 0.249 177.551 177.300 0.003 0.000 1.183 22 P CA 0.052 63.146 63.100 -0.010 0.000 0.973 22 P CB 0.059 31.749 31.700 -0.016 0.000 0.990 23 L N 2.578 123.807 121.223 0.009 0.000 2.927 23 L HA -0.180 4.166 4.340 0.011 0.000 0.292 23 L C 1.275 178.157 176.870 0.021 0.000 1.088 23 L CA 0.379 55.228 54.840 0.016 0.000 0.969 23 L CB -0.700 41.371 42.059 0.021 0.000 1.399 23 L HN 0.376 nan 8.230 nan 0.000 0.458 24 N N 5.877 124.587 118.700 0.017 0.000 2.454 24 N HA 0.034 4.781 4.740 0.011 0.000 0.285 24 N C -0.542 174.982 175.510 0.023 0.000 1.233 24 N CA 0.201 53.262 53.050 0.019 0.000 1.036 24 N CB 0.075 38.571 38.487 0.014 0.000 1.423 24 N HN 0.640 nan 8.380 nan 0.000 0.495 25 E N 0.417 120.637 120.200 0.033 0.000 2.380 25 E HA 0.194 4.551 4.350 0.011 0.000 0.281 25 E C -1.185 175.449 176.600 0.058 0.000 0.999 25 E CA -0.972 55.450 56.400 0.036 0.000 0.800 25 E CB 0.558 30.273 29.700 0.026 0.000 1.228 25 E HN 0.125 nan 8.360 nan 0.000 0.436 26 E N 1.333 121.565 120.200 0.054 0.000 2.418 26 E HA 0.124 4.480 4.350 0.011 0.000 0.261 26 E C -0.934 175.741 176.600 0.124 0.000 1.070 26 E CA -0.357 56.092 56.400 0.082 0.000 0.931 26 E CB 0.356 30.090 29.700 0.056 0.000 0.954 26 E HN 0.424 nan 8.360 nan 0.000 0.439 27 F N 3.423 123.374 119.950 0.002 0.000 2.586 27 F HA 0.221 4.754 4.527 0.010 0.000 0.344 27 F C 0.111 175.912 175.800 0.001 0.000 1.188 27 F CA 0.571 58.572 58.000 0.002 0.000 1.359 27 F CB 0.455 39.458 39.000 0.004 0.000 1.129 27 F HN 0.456 nan 8.300 nan 0.000 0.609 28 R N 4.965 124.827 120.500 -1.064 0.000 2.518 28 R HA 0.194 4.541 4.340 0.011 0.000 0.287 28 R C -2.206 173.427 176.300 -1.111 0.000 1.135 28 R CA -1.445 54.132 56.100 -0.872 0.000 0.967 28 R CB 1.747 31.832 30.300 -0.358 0.000 1.212 28 R HN 0.288 nan 8.270 nan 0.000 0.422 29 P HA -0.199 nan 4.420 nan 0.000 0.221 29 P C 0.208 177.381 177.300 -0.213 0.000 1.141 29 P CA 1.272 64.121 63.100 -0.419 0.000 0.794 29 P CB 0.463 32.031 31.700 -0.220 0.000 0.764 30 E N -1.447 118.619 120.200 -0.224 0.000 2.158 30 E HA -0.049 4.307 4.350 0.011 0.000 0.191 30 E C 1.843 178.400 176.600 -0.070 0.000 0.982 30 E CA 0.828 57.158 56.400 -0.117 0.000 0.823 30 E CB -0.925 28.710 29.700 -0.108 0.000 0.766 30 E HN 0.247 nan 8.360 nan 0.000 0.468 31 M N -0.042 119.508 119.600 -0.084 0.000 2.252 31 M HA -0.165 4.322 4.480 0.011 0.000 0.257 31 M C 0.237 176.566 176.300 0.049 0.000 1.077 31 M CA 0.901 56.205 55.300 0.007 0.000 1.066 31 M CB -0.007 32.639 32.600 0.076 0.000 1.380 31 M HN 0.030 nan 8.290 nan 0.000 0.412 32 L N 0.594 121.848 121.223 0.051 0.000 3.036 32 L HA 0.264 4.611 4.340 0.011 0.000 0.237 32 L C 0.155 177.045 176.870 0.034 0.000 1.319 32 L CA 0.499 55.380 54.840 0.068 0.000 1.112 32 L CB -0.916 41.206 42.059 0.105 0.000 1.480 32 L HN 0.299 nan 8.230 nan 0.000 0.506 33 Q N -0.059 119.755 119.800 0.023 0.000 2.372 33 Q HA 0.458 4.804 4.340 0.011 0.000 0.259 33 Q C 0.997 177.023 176.000 0.043 0.000 0.993 33 Q CA 0.265 56.073 55.803 0.008 0.000 0.854 33 Q CB 1.185 29.919 28.738 -0.006 0.000 1.231 33 Q HN 0.582 nan 8.270 nan 0.000 0.462 34 G N 3.479 112.308 108.800 0.048 0.000 2.175 34 G HA2 -0.242 3.725 3.960 0.011 0.000 0.265 34 G HA3 -0.242 3.725 3.960 0.011 0.000 0.265 34 G C -0.161 174.914 174.900 0.292 0.000 0.979 34 G CA 0.130 45.360 45.100 0.217 0.000 0.663 34 G HN 0.497 nan 8.290 nan 0.000 0.533 35 K N 0.817 121.326 120.400 0.183 0.000 2.339 35 K HA 0.278 4.604 4.320 0.011 0.000 0.286 35 K C 0.568 177.277 176.600 0.183 0.000 1.050 35 K CA -0.061 56.309 56.287 0.138 0.000 0.956 35 K CB 0.945 33.498 32.500 0.087 0.000 0.990 35 K HN 0.355 nan 8.250 nan 0.000 0.475 36 K N 1.691 122.152 120.400 0.102 0.000 2.312 36 K HA 0.262 4.588 4.320 0.011 0.000 0.287 36 K C -0.435 176.197 176.600 0.053 0.000 1.062 36 K CA -0.317 56.008 56.287 0.064 0.000 0.934 36 K CB 0.837 33.302 32.500 -0.058 0.000 1.027 36 K HN 0.158 nan 8.250 nan 0.000 0.478 37 V N 5.506 125.468 119.914 0.079 0.000 2.569 37 V HA 0.334 4.460 4.120 0.011 0.000 0.301 37 V C -0.413 175.724 176.094 0.072 0.000 1.044 37 V CA -0.814 61.526 62.300 0.065 0.000 0.874 37 V CB 1.423 33.293 31.823 0.078 0.000 1.002 37 V HN 0.637 nan 8.190 nan 0.000 0.424 38 I N 4.703 125.306 120.570 0.056 0.000 2.440 38 I HA 0.568 4.744 4.170 0.011 0.000 0.294 38 I C -0.572 175.598 176.117 0.088 0.000 0.995 38 I CA -0.816 60.543 61.300 0.099 0.000 1.306 38 I CB 1.813 39.879 38.000 0.110 0.000 1.407 38 I HN 0.259 nan 8.210 nan 0.000 0.501 39 V N 3.904 123.885 119.914 0.112 0.000 2.483 39 V HA 0.341 4.467 4.120 0.011 0.000 0.297 39 V C 0.293 176.422 176.094 0.059 0.000 1.027 39 V CA -0.614 61.722 62.300 0.060 0.000 0.855 39 V CB 1.647 33.496 31.823 0.043 0.000 0.995 39 V HN 0.922 nan 8.190 nan 0.000 0.424 40 T N 0.649 115.218 114.554 0.025 0.000 2.897 40 T HA 0.596 4.953 4.350 0.011 0.000 0.278 40 T C 1.149 175.877 174.700 0.047 0.000 0.981 40 T CA 0.245 62.351 62.100 0.010 0.000 0.973 40 T CB 1.391 70.288 68.868 0.049 0.000 1.092 40 T HN 2.007 nan 8.240 nan 0.000 0.543 41 G N -0.035 108.807 108.800 0.069 0.000 2.402 41 G HA2 -0.102 3.865 3.960 0.011 0.000 0.300 41 G HA3 -0.102 3.865 3.960 0.011 0.000 0.300 41 G C 0.762 175.678 174.900 0.027 0.000 0.987 41 G CA 0.366 45.522 45.100 0.093 0.000 0.881 41 G HN 1.509 nan 8.290 nan 0.000 0.512 42 A N -0.318 122.505 122.820 0.006 0.000 2.275 42 A HA 0.523 4.849 4.320 0.011 0.000 0.212 42 A C 2.289 179.860 177.584 -0.022 0.000 1.201 42 A CA 1.577 53.608 52.037 -0.009 0.000 0.843 42 A CB -0.171 18.840 19.000 0.020 0.000 0.873 42 A HN 1.496 nan 8.150 nan 0.000 0.492 43 S N 0.397 116.087 115.700 -0.016 0.000 2.414 43 S HA 0.016 4.493 4.470 0.011 0.000 0.227 43 S C 0.921 175.500 174.600 -0.035 0.000 1.022 43 S CA 0.930 59.117 58.200 -0.022 0.000 0.958 43 S CB -0.162 63.026 63.200 -0.020 0.000 0.797 43 S HN 0.714 nan 8.310 nan 0.000 0.493 44 K N -1.635 118.742 120.400 -0.039 0.000 2.428 44 K HA 0.615 4.942 4.320 0.011 0.000 0.279 44 K C 0.854 177.419 176.600 -0.058 0.000 1.041 44 K CA -0.628 55.629 56.287 -0.050 0.000 0.887 44 K CB 0.161 32.646 32.500 -0.024 0.000 1.535 44 K HN 0.294 nan 8.250 nan 0.000 0.417 45 G N 1.017 109.784 108.800 -0.055 0.000 2.602 45 G HA2 -0.353 3.613 3.960 0.011 0.000 0.306 45 G HA3 -0.353 3.613 3.960 0.011 0.000 0.306 45 G C 0.911 175.758 174.900 -0.089 0.000 1.301 45 G CA 0.718 45.785 45.100 -0.054 0.000 0.974 45 G HN 0.694 nan 8.290 nan 0.000 0.547 46 I N 1.621 122.147 120.570 -0.075 0.000 2.248 46 I HA -0.178 3.998 4.170 0.011 0.000 0.248 46 I C 3.069 179.110 176.117 -0.127 0.000 1.107 46 I CA 1.926 63.163 61.300 -0.105 0.000 1.373 46 I CB -0.803 37.146 38.000 -0.084 0.000 1.055 46 I HN 0.645 nan 8.210 nan 0.000 0.418 47 G N 1.028 109.772 108.800 -0.093 0.000 2.440 47 G HA2 -0.305 3.662 3.960 0.011 0.000 0.218 47 G HA3 -0.305 3.662 3.960 0.011 0.000 0.218 47 G C 1.721 176.539 174.900 -0.136 0.000 1.154 47 G CA 1.019 46.069 45.100 -0.084 0.000 0.767 47 G HN 0.389 nan 8.290 nan 0.000 0.552 48 R N 0.593 120.975 120.500 -0.197 0.000 2.080 48 R HA -0.100 4.247 4.340 0.011 0.000 0.236 48 R C 2.262 178.233 176.300 -0.549 0.000 1.137 48 R CA 1.912 57.784 56.100 -0.381 0.000 0.943 48 R CB -0.406 29.647 30.300 -0.411 0.000 0.846 48 R HN 0.295 nan 8.270 nan 0.000 0.431 49 E N 0.534 120.489 120.200 -0.408 0.000 2.204 49 E HA -0.178 4.178 4.350 0.011 0.000 0.194 49 E C 2.108 178.570 176.600 -0.231 0.000 0.989 49 E CA 1.113 57.321 56.400 -0.321 0.000 0.824 49 E CB -0.184 29.384 29.700 -0.221 0.000 0.756 49 E HN 0.549 nan 8.360 nan 0.000 0.477 50 M N 0.540 120.013 119.600 -0.211 0.000 2.099 50 M HA -0.117 4.369 4.480 0.011 0.000 0.262 50 M C 2.485 178.778 176.300 -0.012 0.000 1.067 50 M CA 1.398 56.610 55.300 -0.147 0.000 1.124 50 M CB -0.469 32.058 32.600 -0.121 0.000 1.353 50 M HN 0.089 nan 8.290 nan 0.000 0.410 51 A N 0.389 123.208 122.820 -0.002 0.000 1.834 51 A HA -0.213 4.113 4.320 0.011 0.000 0.216 51 A C 1.809 179.546 177.584 0.255 0.000 1.203 51 A CA 1.621 53.727 52.037 0.114 0.000 0.621 51 A CB -1.305 17.768 19.000 0.122 0.000 0.841 51 A HN 0.403 nan 8.150 nan 0.000 0.446 52 Y N 0.103 120.418 120.300 0.024 0.000 1.967 52 Y HA -0.354 4.203 4.550 0.011 0.000 0.255 52 Y C 2.478 178.419 175.900 0.068 0.000 1.197 52 Y CA 1.437 59.539 58.100 0.004 0.000 1.088 52 Y CB -1.743 36.726 38.460 0.015 0.000 0.917 52 Y HN 0.530 nan 8.280 nan 0.000 0.497 53 H N -0.449 118.705 119.070 0.140 0.000 2.255 53 H HA -0.248 4.314 4.556 0.010 0.000 0.290 53 H C 2.408 177.770 175.328 0.057 0.000 1.087 53 H CA 1.798 57.889 56.048 0.073 0.000 1.213 53 H CB -0.618 29.174 29.762 0.050 0.000 1.349 53 H HN 0.260 nan 8.280 nan 0.000 0.487 54 L N 0.260 121.601 121.223 0.196 0.000 2.089 54 L HA -0.275 4.071 4.340 0.011 0.000 0.213 54 L C 2.990 179.899 176.870 0.064 0.000 1.079 54 L CA 1.009 55.919 54.840 0.117 0.000 0.758 54 L CB -0.529 41.591 42.059 0.102 0.000 0.891 54 L HN 0.334 nan 8.230 nan 0.000 0.433 55 A N 0.366 123.221 122.820 0.058 0.000 1.858 55 A HA -0.210 4.117 4.320 0.011 0.000 0.216 55 A C 2.049 179.609 177.584 -0.039 0.000 1.190 55 A CA 1.597 53.630 52.037 -0.006 0.000 0.617 55 A CB -0.409 18.569 19.000 -0.036 0.000 0.827 55 A HN 0.372 nan 8.150 nan 0.000 0.443 56 K N -0.922 119.452 120.400 -0.042 0.000 2.665 56 K HA 0.158 4.485 4.320 0.011 0.000 0.196 56 K C 0.644 177.215 176.600 -0.050 0.000 1.021 56 K CA 0.516 56.763 56.287 -0.067 0.000 1.066 56 K CB -0.197 32.245 32.500 -0.097 0.000 0.849 56 K HN 0.515 nan 8.250 nan 0.000 0.500 57 M N -1.123 118.461 119.600 -0.026 0.000 2.289 57 M HA 0.134 4.621 4.480 0.011 0.000 0.335 57 M C 0.421 176.702 176.300 -0.033 0.000 0.961 57 M CA 0.002 55.291 55.300 -0.019 0.000 1.018 57 M CB 1.563 34.179 32.600 0.027 0.000 1.678 57 M HN 0.325 nan 8.290 nan 0.000 0.589 58 G N 1.955 110.724 108.800 -0.053 0.000 2.198 58 G HA2 -0.162 3.805 3.960 0.011 0.000 0.257 58 G HA3 -0.162 3.805 3.960 0.011 0.000 0.257 58 G C -0.068 174.751 174.900 -0.134 0.000 1.042 58 G CA 0.248 45.294 45.100 -0.091 0.000 0.791 58 G HN 0.642 nan 8.290 nan 0.000 0.502 59 A N 0.271 123.038 122.820 -0.089 0.000 2.295 59 A HA 0.750 5.076 4.320 0.011 0.000 0.318 59 A C 0.343 177.861 177.584 -0.110 0.000 1.134 59 A CA -0.677 51.320 52.037 -0.067 0.000 0.827 59 A CB 0.523 19.547 19.000 0.041 0.000 1.136 59 A HN 0.508 nan 8.150 nan 0.000 0.493 60 H N 1.178 120.278 119.070 0.050 0.000 2.800 60 H HA 0.349 4.911 4.556 0.011 0.000 0.291 60 H C 0.098 175.474 175.328 0.080 0.000 1.076 60 H CA 0.033 56.123 56.048 0.071 0.000 1.452 60 H CB 0.518 30.318 29.762 0.064 0.000 1.461 60 H HN 0.545 nan 8.280 nan 0.000 0.488 61 V N 1.470 121.501 119.914 0.195 0.000 2.769 61 V HA 0.612 4.738 4.120 0.011 0.000 0.312 61 V C -0.218 176.001 176.094 0.209 0.000 1.058 61 V CA -0.773 61.629 62.300 0.170 0.000 0.952 61 V CB 2.074 33.981 31.823 0.141 0.000 1.019 61 V HN 0.412 nan 8.190 nan 0.000 0.445 62 V N 4.975 125.001 119.914 0.187 0.000 2.447 62 V HA 0.500 4.626 4.120 0.011 0.000 0.292 62 V C -0.091 176.169 176.094 0.277 0.000 1.021 62 V CA -0.166 62.273 62.300 0.231 0.000 0.850 62 V CB 1.678 33.584 31.823 0.138 0.000 1.005 62 V HN 1.133 nan 8.190 nan 0.000 0.426 63 V N 2.224 122.304 119.914 0.276 0.000 2.532 63 V HA 0.948 5.074 4.120 0.011 0.000 0.295 63 V C -0.102 176.122 176.094 0.218 0.000 1.041 63 V CA -0.077 62.353 62.300 0.216 0.000 0.926 63 V CB 1.668 33.587 31.823 0.161 0.000 0.992 63 V HN 0.849 nan 8.190 nan 0.000 0.457 64 T N 2.099 116.688 114.554 0.058 0.000 2.901 64 T HA 0.950 5.307 4.350 0.011 0.000 0.293 64 T C -0.359 174.289 174.700 -0.086 0.000 1.084 64 T CA 0.380 62.426 62.100 -0.090 0.000 1.008 64 T CB 1.722 70.199 68.868 -0.651 0.000 1.170 64 T HN 2.370 nan 8.240 nan 0.000 0.509 65 A N 2.097 124.876 122.820 -0.069 0.000 3.092 65 A HA 0.565 4.891 4.320 0.011 0.000 0.281 65 A C 0.149 177.702 177.584 -0.051 0.000 1.016 65 A CA -0.282 51.721 52.037 -0.056 0.000 0.556 65 A CB -0.119 18.865 19.000 -0.027 0.000 1.597 65 A HN 0.760 nan 8.150 nan 0.000 0.752 66 R N -0.271 120.201 120.500 -0.047 0.000 2.049 66 R HA 0.307 4.654 4.340 0.011 0.000 0.202 66 R C 0.887 177.162 176.300 -0.041 0.000 1.306 66 R CA 0.685 56.749 56.100 -0.059 0.000 1.107 66 R CB -0.393 29.873 30.300 -0.057 0.000 0.996 66 R HN 0.621 nan 8.270 nan 0.000 0.469 67 S N 2.711 118.387 115.700 -0.040 0.000 2.780 67 S HA -0.057 4.420 4.470 0.011 0.000 0.339 67 S C 1.136 175.684 174.600 -0.086 0.000 1.183 67 S CA 0.053 58.224 58.200 -0.048 0.000 1.358 67 S CB 0.027 63.203 63.200 -0.039 0.000 1.167 67 S HN 0.304 nan 8.310 nan 0.000 0.556 68 K N 4.077 124.425 120.400 -0.085 0.000 2.209 68 K HA -0.110 4.216 4.320 0.011 0.000 0.204 68 K C 1.318 177.767 176.600 -0.251 0.000 1.048 68 K CA 1.166 57.333 56.287 -0.200 0.000 0.940 68 K CB -0.090 32.401 32.500 -0.015 0.000 0.729 68 K HN 0.534 nan 8.250 nan 0.000 0.451 69 E N 1.630 121.756 120.200 -0.124 0.000 2.017 69 E HA -0.186 4.170 4.350 0.011 0.000 0.193 69 E C 2.355 178.891 176.600 -0.107 0.000 0.997 69 E CA 2.179 58.522 56.400 -0.096 0.000 0.804 69 E CB -0.799 28.871 29.700 -0.050 0.000 0.757 69 E HN 0.659 nan 8.360 nan 0.000 0.448 70 T N -0.259 114.242 114.554 -0.088 0.000 2.915 70 T HA -0.024 4.333 4.350 0.011 0.000 0.269 70 T C 2.144 176.795 174.700 -0.082 0.000 1.071 70 T CA 0.560 62.623 62.100 -0.062 0.000 1.132 70 T CB -0.295 68.550 68.868 -0.038 0.000 0.878 70 T HN 0.020 nan 8.240 nan 0.000 0.479 71 L N -0.088 121.033 121.223 -0.169 0.000 2.179 71 L HA 0.047 4.393 4.340 0.011 0.000 0.208 71 L C 3.068 179.779 176.870 -0.265 0.000 1.096 71 L CA 0.909 55.617 54.840 -0.219 0.000 0.779 71 L CB -0.397 41.453 42.059 -0.348 0.000 0.922 71 L HN 0.275 nan 8.230 nan 0.000 0.443 72 Q N 0.748 120.351 119.800 -0.327 0.000 2.079 72 Q HA -0.180 4.166 4.340 0.011 0.000 0.200 72 Q C 1.878 177.847 176.000 -0.052 0.000 0.974 72 Q CA 1.546 57.236 55.803 -0.190 0.000 0.840 72 Q CB 0.067 28.719 28.738 -0.143 0.000 0.898 72 Q HN 0.308 nan 8.270 nan 0.000 0.430 73 K N -0.811 119.566 120.400 -0.039 0.000 2.555 73 K HA -0.005 4.321 4.320 0.011 0.000 0.193 73 K C 1.402 178.054 176.600 0.086 0.000 1.032 73 K CA 0.680 56.975 56.287 0.014 0.000 1.004 73 K CB 0.377 32.880 32.500 0.005 0.000 0.804 73 K HN 0.094 nan 8.250 nan 0.000 0.496 74 V N 0.138 120.107 119.914 0.092 0.000 2.788 74 V HA -0.103 4.024 4.120 0.011 0.000 0.241 74 V C 2.081 178.291 176.094 0.193 0.000 1.083 74 V CA 0.578 63.003 62.300 0.209 0.000 1.103 74 V CB 0.440 32.359 31.823 0.161 0.000 0.800 74 V HN -0.031 nan 8.190 nan 0.000 0.476 75 V N 0.515 120.499 119.914 0.118 0.000 2.343 75 V HA -0.251 3.876 4.120 0.011 0.000 0.247 75 V C 2.758 178.892 176.094 0.068 0.000 1.051 75 V CA 2.409 64.773 62.300 0.107 0.000 1.036 75 V CB -0.640 31.257 31.823 0.124 0.000 0.654 75 V HN 0.687 nan 8.190 nan 0.000 0.451 76 S N -0.103 115.633 115.700 0.060 0.000 2.392 76 S HA -0.396 4.081 4.470 0.011 0.000 0.225 76 S C 2.087 176.720 174.600 0.055 0.000 1.041 76 S CA 2.384 60.610 58.200 0.044 0.000 1.100 76 S CB -0.931 62.289 63.200 0.034 0.000 1.029 76 S HN 0.769 nan 8.310 nan 0.000 0.424 77 H N -0.450 118.570 119.070 -0.082 0.000 2.457 77 H HA -0.110 4.452 4.556 0.011 0.000 0.297 77 H C 2.304 177.480 175.328 -0.253 0.000 1.092 77 H CA 1.287 57.215 56.048 -0.201 0.000 1.309 77 H CB -0.282 29.289 29.762 -0.318 0.000 1.382 77 H HN 0.537 nan 8.280 nan 0.000 0.535 78 C N 0.266 119.484 119.300 -0.137 0.000 2.455 78 C HA -0.170 4.297 4.460 0.011 0.000 0.281 78 C C 2.862 177.787 174.990 -0.109 0.000 1.237 78 C CA 0.884 59.822 59.018 -0.135 0.000 1.726 78 C CB -1.062 26.685 27.740 0.011 0.000 2.068 78 C HN 0.519 nan 8.230 nan 0.000 0.466 79 L N 0.943 122.133 121.223 -0.054 0.000 1.990 79 L HA -0.205 4.141 4.340 0.011 0.000 0.213 79 L C 2.262 179.099 176.870 -0.055 0.000 1.072 79 L CA 2.253 57.064 54.840 -0.049 0.000 0.755 79 L CB -0.735 41.304 42.059 -0.034 0.000 0.889 79 L HN 0.527 nan 8.230 nan 0.000 0.432 80 E N -0.193 119.983 120.200 -0.040 0.000 2.405 80 E HA -0.075 4.282 4.350 0.011 0.000 0.194 80 E C 0.967 177.532 176.600 -0.059 0.000 1.149 80 E CA 0.633 57.017 56.400 -0.026 0.000 0.933 80 E CB -0.262 29.446 29.700 0.014 0.000 1.028 80 E HN 0.507 nan 8.360 nan 0.000 0.487 81 L N -0.547 120.605 121.223 -0.118 0.000 3.259 81 L HA 0.396 4.743 4.340 0.011 0.000 0.292 81 L C 0.822 177.627 176.870 -0.110 0.000 1.219 81 L CA 0.004 54.753 54.840 -0.152 0.000 1.035 81 L CB 0.885 42.764 42.059 -0.300 0.000 1.424 81 L HN 0.413 nan 8.230 nan 0.000 0.603 82 G N 1.204 109.952 108.800 -0.087 0.000 2.207 82 G HA2 -0.132 3.834 3.960 0.011 0.000 0.216 82 G HA3 -0.132 3.834 3.960 0.011 0.000 0.216 82 G C 0.131 174.983 174.900 -0.080 0.000 1.053 82 G CA -0.031 45.024 45.100 -0.074 0.000 0.764 82 G HN 0.396 nan 8.290 nan 0.000 0.495 83 A N -0.143 122.629 122.820 -0.079 0.000 2.366 83 A HA 0.900 5.227 4.320 0.011 0.000 0.272 83 A C 1.583 179.099 177.584 -0.113 0.000 1.135 83 A CA 0.770 52.757 52.037 -0.083 0.000 0.804 83 A CB 0.802 19.775 19.000 -0.046 0.000 1.064 83 A HN 1.832 nan 8.150 nan 0.000 0.499 84 A N 2.479 125.170 122.820 -0.216 0.000 1.865 84 A HA 0.183 4.510 4.320 0.011 0.000 0.217 84 A C 1.235 178.751 177.584 -0.114 0.000 1.191 84 A CA 1.934 53.797 52.037 -0.290 0.000 0.623 84 A CB -0.592 17.919 19.000 -0.814 0.000 0.826 84 A HN 1.777 nan 8.150 nan 0.000 0.444 85 S N -2.969 112.713 115.700 -0.029 0.000 2.536 85 S HA 0.730 5.207 4.470 0.011 0.000 0.271 85 S C -0.774 173.895 174.600 0.115 0.000 1.134 85 S CA -0.102 58.169 58.200 0.119 0.000 0.897 85 S CB 1.762 65.209 63.200 0.412 0.000 1.094 85 S HN 1.470 nan 8.310 nan 0.000 0.473 86 A N 1.994 124.780 122.820 -0.057 0.000 2.411 86 A HA 0.781 5.107 4.320 0.011 0.000 0.285 86 A C -1.137 176.372 177.584 -0.126 0.000 1.129 86 A CA -0.603 51.450 52.037 0.026 0.000 0.736 86 A CB 0.366 19.383 19.000 0.028 0.000 1.186 86 A HN 0.900 nan 8.150 nan 0.000 0.445 87 H N 0.027 119.176 119.070 0.131 0.000 2.824 87 H HA 0.803 5.365 4.556 0.011 0.000 0.345 87 H C -0.797 174.667 175.328 0.227 0.000 1.252 87 H CA -0.582 55.548 56.048 0.138 0.000 1.246 87 H CB 1.210 31.012 29.762 0.067 0.000 1.908 87 H HN 0.800 nan 8.280 nan 0.000 0.601 88 Y N -1.029 119.418 120.300 0.245 0.000 2.571 88 Y HA 0.699 5.255 4.550 0.011 0.000 0.341 88 Y C -2.001 174.030 175.900 0.219 0.000 1.076 88 Y CA -1.131 57.094 58.100 0.207 0.000 1.029 88 Y CB 1.208 39.752 38.460 0.140 0.000 1.308 88 Y HN 0.519 nan 8.280 nan 0.000 0.461 89 I N 2.933 123.662 120.570 0.264 0.000 2.785 89 I HA 0.846 5.023 4.170 0.011 0.000 0.302 89 I C -0.916 175.436 176.117 0.393 0.000 1.069 89 I CA -1.545 59.862 61.300 0.178 0.000 1.045 89 I CB 2.334 40.599 38.000 0.442 0.000 1.236 89 I HN 0.920 nan 8.210 nan 0.000 0.429 90 A N 3.018 126.018 122.820 0.300 0.000 2.353 90 A HA 0.918 5.245 4.320 0.011 0.000 0.299 90 A C -0.379 177.120 177.584 -0.142 0.000 1.089 90 A CA -0.320 51.826 52.037 0.182 0.000 0.736 90 A CB 1.477 20.639 19.000 0.271 0.000 1.195 90 A HN 0.964 nan 8.150 nan 0.000 0.447 91 G N -0.296 108.285 108.800 -0.364 0.000 2.619 91 G HA2 0.599 4.566 3.960 0.011 0.000 0.305 91 G HA3 0.599 4.566 3.960 0.011 0.000 0.305 91 G C -1.192 173.343 174.900 -0.609 0.000 1.330 91 G CA -0.257 44.179 45.100 -1.108 0.000 0.789 91 G HN 0.707 nan 8.290 nan 0.000 0.487 92 T N 1.684 115.876 114.554 -0.602 0.000 2.812 92 T HA 0.354 4.711 4.350 0.011 0.000 0.282 92 T C 1.075 175.855 174.700 0.133 0.000 0.990 92 T CA -0.542 61.481 62.100 -0.129 0.000 0.960 92 T CB 1.102 69.912 68.868 -0.097 0.000 0.948 92 T HN 0.329 nan 8.240 nan 0.000 0.438 93 M N 2.562 122.218 119.600 0.092 0.000 2.740 93 M HA 0.098 4.584 4.480 0.011 0.000 0.230 93 M C 1.484 177.861 176.300 0.129 0.000 1.100 93 M CA 0.708 56.067 55.300 0.099 0.000 1.047 93 M CB -0.794 31.734 32.600 -0.120 0.000 1.652 93 M HN 0.681 nan 8.290 nan 0.000 0.528 94 E N 0.180 120.440 120.200 0.101 0.000 2.216 94 E HA -0.089 4.267 4.350 0.011 0.000 0.192 94 E C 0.312 176.965 176.600 0.088 0.000 0.988 94 E CA 0.340 56.788 56.400 0.080 0.000 0.834 94 E CB 0.301 30.034 29.700 0.055 0.000 0.772 94 E HN 0.291 nan 8.360 nan 0.000 0.479 95 D N 0.393 120.868 120.400 0.126 0.000 2.422 95 D HA 0.011 4.658 4.640 0.011 0.000 0.227 95 D C 0.940 177.343 176.300 0.172 0.000 1.190 95 D CA -0.052 54.039 54.000 0.152 0.000 0.905 95 D CB 0.732 41.643 40.800 0.185 0.000 1.034 95 D HN -0.043 nan 8.370 nan 0.000 0.507 96 M N 1.615 121.275 119.600 0.101 0.000 2.086 96 M HA -0.132 4.354 4.480 0.011 0.000 0.261 96 M C 2.045 178.384 176.300 0.065 0.000 1.067 96 M CA 1.159 56.499 55.300 0.066 0.000 1.116 96 M CB -1.333 31.288 32.600 0.035 0.000 1.348 96 M HN 0.274 nan 8.290 nan 0.000 0.407 97 T N 1.224 115.826 114.554 0.080 0.000 2.653 97 T HA -0.212 4.145 4.350 0.011 0.000 0.268 97 T C 1.509 176.279 174.700 0.117 0.000 1.035 97 T CA 1.916 64.065 62.100 0.081 0.000 1.154 97 T CB -0.535 68.384 68.868 0.085 0.000 0.862 97 T HN 0.357 nan 8.240 nan 0.000 0.441 98 F N 2.426 122.393 119.950 0.028 0.000 2.026 98 F HA -0.036 4.497 4.527 0.011 0.000 0.296 98 F C 2.485 178.330 175.800 0.075 0.000 1.133 98 F CA 1.196 59.219 58.000 0.039 0.000 1.188 98 F CB -1.250 37.757 39.000 0.013 0.000 0.968 98 F HN 0.153 nan 8.300 nan 0.000 0.476 99 A N 0.244 122.824 122.820 -0.400 0.000 1.903 99 A HA -0.345 3.982 4.320 0.011 0.000 0.219 99 A C 2.318 179.780 177.584 -0.203 0.000 1.191 99 A CA 2.212 53.978 52.037 -0.452 0.000 0.638 99 A CB -1.433 17.477 19.000 -0.149 0.000 0.823 99 A HN 0.687 nan 8.150 nan 0.000 0.451 100 E N -0.656 119.484 120.200 -0.100 0.000 2.097 100 E HA -0.289 4.068 4.350 0.011 0.000 0.196 100 E C 2.163 178.713 176.600 -0.084 0.000 1.000 100 E CA 1.668 58.031 56.400 -0.062 0.000 0.804 100 E CB -0.143 29.540 29.700 -0.028 0.000 0.740 100 E HN 0.812 nan 8.360 nan 0.000 0.454 101 Q N -0.719 119.029 119.800 -0.087 0.000 2.137 101 Q HA -0.092 4.254 4.340 0.011 0.000 0.198 101 Q C 1.978 177.914 176.000 -0.107 0.000 0.960 101 Q CA 0.971 56.735 55.803 -0.066 0.000 0.847 101 Q CB -0.170 28.574 28.738 0.010 0.000 0.915 101 Q HN 0.348 nan 8.270 nan 0.000 0.448 102 F N 0.571 120.308 119.950 -0.356 0.000 2.202 102 F HA -0.208 4.325 4.527 0.011 0.000 0.301 102 F C 1.660 177.333 175.800 -0.212 0.000 1.082 102 F CA 1.000 58.791 58.000 -0.347 0.000 1.313 102 F CB -0.086 38.492 39.000 -0.704 0.000 1.024 102 F HN -0.194 nan 8.300 nan 0.000 0.495 103 V N 0.404 120.024 119.914 -0.490 0.000 2.591 103 V HA -0.155 3.971 4.120 0.011 0.000 0.249 103 V C 2.686 178.560 176.094 -0.367 0.000 1.053 103 V CA 1.379 63.379 62.300 -0.499 0.000 1.068 103 V CB -1.196 30.507 31.823 -0.201 0.000 0.689 103 V HN 0.512 nan 8.190 nan 0.000 0.462 104 A N -0.111 122.557 122.820 -0.253 0.000 1.832 104 A HA -0.254 4.072 4.320 0.011 0.000 0.214 104 A C 2.170 179.629 177.584 -0.208 0.000 1.200 104 A CA 1.908 53.834 52.037 -0.185 0.000 0.610 104 A CB -0.770 18.158 19.000 -0.119 0.000 0.842 104 A HN 0.475 nan 8.150 nan 0.000 0.444 105 Q N 0.146 119.829 119.800 -0.195 0.000 2.156 105 Q HA -0.219 4.128 4.340 0.011 0.000 0.211 105 Q C 1.905 177.754 176.000 -0.252 0.000 0.995 105 Q CA 2.785 58.482 55.803 -0.177 0.000 0.877 105 Q CB -0.697 27.976 28.738 -0.107 0.000 0.920 105 Q HN 0.596 nan 8.270 nan 0.000 0.416 106 A N -0.791 121.788 122.820 -0.403 0.000 1.929 106 A HA 0.061 4.388 4.320 0.011 0.000 0.216 106 A C 2.279 179.677 177.584 -0.310 0.000 1.176 106 A CA 1.433 53.212 52.037 -0.430 0.000 0.628 106 A CB -1.090 17.461 19.000 -0.749 0.000 0.816 106 A HN 0.553 nan 8.150 nan 0.000 0.444 107 G N -0.286 108.348 108.800 -0.276 0.000 2.430 107 G HA2 -0.153 3.814 3.960 0.011 0.000 0.216 107 G HA3 -0.153 3.814 3.960 0.011 0.000 0.216 107 G C 1.586 176.382 174.900 -0.173 0.000 1.146 107 G CA 1.235 46.215 45.100 -0.201 0.000 0.793 107 G HN 0.547 nan 8.290 nan 0.000 0.537 108 K N 0.022 120.320 120.400 -0.170 0.000 2.057 108 K HA 0.047 4.374 4.320 0.011 0.000 0.206 108 K C 2.177 178.678 176.600 -0.165 0.000 1.050 108 K CA 0.701 56.903 56.287 -0.142 0.000 0.935 108 K CB -0.528 31.899 32.500 -0.121 0.000 0.715 108 K HN 0.150 nan 8.250 nan 0.000 0.439 109 L N 0.312 121.403 121.223 -0.221 0.000 2.265 109 L HA 0.032 4.379 4.340 0.011 0.000 0.215 109 L C 1.727 178.386 176.870 -0.351 0.000 1.117 109 L CA 1.671 56.318 54.840 -0.321 0.000 0.782 109 L CB -0.284 41.511 42.059 -0.440 0.000 0.914 109 L HN 0.353 nan 8.230 nan 0.000 0.441 110 M N -2.524 116.923 119.600 -0.255 0.000 2.279 110 M HA 0.303 4.789 4.480 0.011 0.000 0.306 110 M C 1.069 177.252 176.300 -0.194 0.000 0.965 110 M CA 0.461 55.632 55.300 -0.216 0.000 1.038 110 M CB 0.744 33.233 32.600 -0.186 0.000 1.636 110 M HN 0.173 nan 8.290 nan 0.000 0.574 111 G N 2.121 110.825 108.800 -0.161 0.000 2.338 111 G HA2 -0.007 3.960 3.960 0.011 0.000 0.296 111 G HA3 -0.007 3.960 3.960 0.011 0.000 0.296 111 G C 0.249 175.072 174.900 -0.128 0.000 1.040 111 G CA 0.290 45.312 45.100 -0.130 0.000 1.004 111 G HN 0.844 nan 8.290 nan 0.000 0.509 112 G N -1.932 106.791 108.800 -0.129 0.000 2.359 112 G HA2 0.548 4.515 3.960 0.011 0.000 0.314 112 G HA3 0.548 4.515 3.960 0.011 0.000 0.314 112 G C -1.549 173.289 174.900 -0.104 0.000 1.364 112 G CA -0.105 44.930 45.100 -0.109 0.000 0.978 112 G HN 1.655 nan 8.290 nan 0.000 0.615 113 L N -0.178 120.999 121.223 -0.077 0.000 2.526 113 L HA 0.765 5.111 4.340 0.011 0.000 0.263 113 L C -0.530 176.320 176.870 -0.033 0.000 0.943 113 L CA -0.487 54.319 54.840 -0.057 0.000 0.859 113 L CB 2.188 44.210 42.059 -0.063 0.000 1.313 113 L HN 0.647 nan 8.230 nan 0.000 0.406 114 D N 3.412 123.804 120.400 -0.013 0.000 2.457 114 D HA 0.234 4.880 4.640 0.011 0.000 0.254 114 D C -0.323 175.982 176.300 0.009 0.000 1.097 114 D CA 0.451 54.451 54.000 0.001 0.000 0.870 114 D CB 1.139 41.947 40.800 0.015 0.000 1.253 114 D HN 0.437 nan 8.370 nan 0.000 0.500 115 M N 1.660 121.267 119.600 0.012 0.000 2.224 115 M HA 0.312 4.799 4.480 0.011 0.000 0.281 115 M C -2.189 174.116 176.300 0.008 0.000 1.025 115 M CA -0.738 54.569 55.300 0.012 0.000 0.954 115 M CB 2.569 35.181 32.600 0.019 0.000 1.639 115 M HN -0.196 nan 8.290 nan 0.000 0.461 116 L N 7.033 128.257 121.223 0.002 0.000 2.276 116 L HA 0.607 4.954 4.340 0.011 0.000 0.286 116 L C -1.515 175.332 176.870 -0.038 0.000 1.024 116 L CA -0.000 54.837 54.840 -0.004 0.000 0.826 116 L CB 1.063 43.129 42.059 0.011 0.000 1.211 116 L HN 0.718 nan 8.230 nan 0.000 0.422 117 I N 6.924 127.468 120.570 -0.043 0.000 2.442 117 I HA 0.231 4.408 4.170 0.011 0.000 0.279 117 I C -0.544 175.491 176.117 -0.137 0.000 1.081 117 I CA -0.449 60.801 61.300 -0.083 0.000 1.197 117 I CB 0.531 38.499 38.000 -0.053 0.000 1.394 117 I HN 0.454 nan 8.210 nan 0.000 0.488 118 L N 5.849 126.909 121.223 -0.272 0.000 2.367 118 L HA 0.271 4.617 4.340 0.011 0.000 0.275 118 L C 1.133 177.740 176.870 -0.439 0.000 1.129 118 L CA 0.154 54.647 54.840 -0.579 0.000 0.839 118 L CB 0.281 41.666 42.059 -1.123 0.000 1.133 118 L HN 0.648 nan 8.230 nan 0.000 0.453 119 N N 0.746 119.281 118.700 -0.275 0.000 1.893 119 N HA -0.062 4.684 4.740 0.011 0.000 0.232 119 N C 0.204 175.768 175.510 0.089 0.000 1.392 119 N CA -0.210 52.825 53.050 -0.024 0.000 0.801 119 N CB 0.458 38.930 38.487 -0.026 0.000 1.084 119 N HN 0.861 nan 8.380 nan 0.000 0.479 120 H N 1.042 120.168 119.070 0.094 0.000 2.660 120 H HA 0.561 5.124 4.556 0.011 0.000 0.374 120 H C 0.271 175.744 175.328 0.241 0.000 1.291 120 H CA -0.038 56.093 56.048 0.139 0.000 1.437 120 H CB 0.626 30.443 29.762 0.092 0.000 1.509 120 H HN 0.121 nan 8.280 nan 0.000 0.614 121 I N -3.392 117.299 120.570 0.203 0.000 2.771 121 I HA 0.299 4.475 4.170 0.011 0.000 0.291 121 I C 0.031 176.255 176.117 0.178 0.000 1.527 121 I CA -1.060 60.318 61.300 0.130 0.000 1.024 121 I CB 1.611 39.681 38.000 0.116 0.000 1.388 121 I HN 0.866 nan 8.210 nan 0.000 0.447 122 T N 1.974 116.620 114.554 0.153 0.000 2.616 122 T HA 0.183 4.540 4.350 0.011 0.000 0.327 122 T C 0.248 175.048 174.700 0.166 0.000 1.049 122 T CA 0.021 62.210 62.100 0.148 0.000 1.022 122 T CB 0.068 69.004 68.868 0.112 0.000 1.009 122 T HN 0.720 nan 8.240 nan 0.000 0.535 123 N N 1.787 120.584 118.700 0.163 0.000 2.499 123 N HA 0.374 5.120 4.740 0.011 0.000 0.281 123 N C -0.385 175.253 175.510 0.214 0.000 1.098 123 N CA -0.262 52.879 53.050 0.150 0.000 0.979 123 N CB 1.476 40.025 38.487 0.103 0.000 1.121 123 N HN 0.784 nan 8.380 nan 0.000 0.466 124 T N -2.361 112.291 114.554 0.162 0.000 2.896 124 T HA 0.657 5.014 4.350 0.011 0.000 0.297 124 T C -0.055 174.652 174.700 0.012 0.000 1.108 124 T CA -0.889 61.283 62.100 0.120 0.000 1.004 124 T CB 1.459 70.477 68.868 0.250 0.000 1.159 124 T HN 0.423 nan 8.240 nan 0.000 0.499 125 S N 0.471 116.147 115.700 -0.040 0.000 2.751 125 S HA 0.747 5.223 4.470 0.011 0.000 0.310 125 S C -0.557 174.034 174.600 -0.014 0.000 1.128 125 S CA -1.209 56.975 58.200 -0.028 0.000 0.931 125 S CB 0.768 63.948 63.200 -0.032 0.000 1.177 125 S HN 0.764 nan 8.310 nan 0.000 0.530 126 L N 2.141 123.363 121.223 -0.002 0.000 2.313 126 L HA 0.503 4.849 4.340 0.011 0.000 0.282 126 L C -0.508 176.378 176.870 0.026 0.000 1.092 126 L CA -0.179 54.676 54.840 0.024 0.000 0.831 126 L CB 0.017 42.095 42.059 0.033 0.000 1.159 126 L HN 0.644 nan 8.230 nan 0.000 0.442 127 N N 3.069 121.798 118.700 0.048 0.000 2.446 127 N HA 0.374 5.121 4.740 0.011 0.000 0.272 127 N C -0.964 174.597 175.510 0.084 0.000 1.127 127 N CA -0.589 52.489 53.050 0.047 0.000 0.896 127 N CB 2.191 40.695 38.487 0.028 0.000 1.658 127 N HN 0.346 nan 8.380 nan 0.000 0.483 128 L N 1.879 123.141 121.223 0.066 0.000 2.499 128 L HA 0.205 4.551 4.340 0.011 0.000 0.273 128 L C 0.449 177.411 176.870 0.153 0.000 1.195 128 L CA -0.054 54.843 54.840 0.095 0.000 0.882 128 L CB 0.060 42.144 42.059 0.041 0.000 1.133 128 L HN 0.485 nan 8.230 nan 0.000 0.483 129 F N 3.034 123.031 119.950 0.079 0.000 2.410 129 F HA 0.179 4.712 4.527 0.011 0.000 0.334 129 F C 0.846 176.741 175.800 0.159 0.000 1.134 129 F CA 0.459 58.521 58.000 0.104 0.000 1.227 129 F CB 0.597 39.645 39.000 0.081 0.000 1.194 129 F HN 0.667 nan 8.300 nan 0.000 0.571 130 H N 0.633 118.999 119.070 -1.174 0.000 2.322 130 H HA 0.122 4.684 4.556 0.011 0.000 0.154 130 H C -0.234 174.646 175.328 -0.747 0.000 0.927 130 H CA 0.551 56.185 56.048 -0.690 0.000 0.678 130 H CB -0.194 29.388 29.762 -0.300 0.000 0.658 130 H HN 0.581 nan 8.280 nan 0.000 0.433 131 D N -0.739 118.926 120.400 -1.225 0.000 2.215 131 D HA 0.043 4.689 4.640 0.011 0.000 0.436 131 D C -0.398 175.672 176.300 -0.384 0.000 1.007 131 D CA 0.134 53.632 54.000 -0.837 0.000 0.958 131 D CB 0.406 40.652 40.800 -0.923 0.000 1.469 131 D HN 0.244 nan 8.370 nan 0.000 0.496 132 D N 1.510 121.734 120.400 -0.294 0.000 2.608 132 D HA 0.140 4.787 4.640 0.011 0.000 0.224 132 D C 1.645 178.117 176.300 0.287 0.000 1.123 132 D CA -0.018 54.023 54.000 0.069 0.000 1.030 132 D CB -0.252 40.634 40.800 0.144 0.000 1.093 132 D HN 0.321 nan 8.370 nan 0.000 0.497 133 I N 0.953 121.655 120.570 0.219 0.000 2.315 133 I HA -0.270 3.907 4.170 0.011 0.000 0.248 133 I C 2.081 178.315 176.117 0.196 0.000 1.117 133 I CA 0.560 61.992 61.300 0.222 0.000 1.404 133 I CB -0.236 37.851 38.000 0.145 0.000 1.071 133 I HN 0.408 nan 8.210 nan 0.000 0.419 134 H N 0.625 119.762 119.070 0.112 0.000 2.292 134 H HA -0.335 4.227 4.556 0.011 0.000 0.292 134 H C 2.370 177.786 175.328 0.146 0.000 1.100 134 H CA 2.518 58.630 56.048 0.106 0.000 1.238 134 H CB -0.348 29.471 29.762 0.095 0.000 1.355 134 H HN 0.362 nan 8.280 nan 0.000 0.484 135 H N -0.671 118.449 119.070 0.084 0.000 2.363 135 H HA -0.067 4.496 4.556 0.011 0.000 0.301 135 H C 2.330 177.671 175.328 0.021 0.000 1.074 135 H CA 1.386 57.452 56.048 0.029 0.000 1.354 135 H CB 0.070 29.914 29.762 0.136 0.000 1.397 135 H HN 0.315 nan 8.280 nan 0.000 0.516 136 V N 1.309 121.254 119.914 0.052 0.000 2.332 136 V HA -0.271 3.855 4.120 0.011 0.000 0.248 136 V C 2.776 178.802 176.094 -0.114 0.000 1.055 136 V CA 2.220 64.488 62.300 -0.054 0.000 1.038 136 V CB -0.624 31.204 31.823 0.008 0.000 0.651 136 V HN 0.368 nan 8.190 nan 0.000 0.450 137 R N 0.078 120.530 120.500 -0.081 0.000 2.066 137 R HA -0.191 4.155 4.340 0.011 0.000 0.232 137 R C 2.405 178.627 176.300 -0.129 0.000 1.131 137 R CA 1.783 57.832 56.100 -0.085 0.000 0.955 137 R CB -0.207 30.063 30.300 -0.050 0.000 0.851 137 R HN 0.330 nan 8.270 nan 0.000 0.432 138 K N 0.218 120.488 120.400 -0.217 0.000 2.063 138 K HA -0.063 4.264 4.320 0.011 0.000 0.208 138 K C 1.921 178.433 176.600 -0.148 0.000 1.048 138 K CA 2.125 58.294 56.287 -0.196 0.000 0.928 138 K CB -0.140 32.205 32.500 -0.259 0.000 0.713 138 K HN 0.091 nan 8.250 nan 0.000 0.442 139 S N 0.120 115.678 115.700 -0.237 0.000 2.355 139 S HA -0.146 4.330 4.470 0.011 0.000 0.222 139 S C 1.763 176.294 174.600 -0.116 0.000 1.031 139 S CA 1.490 59.565 58.200 -0.209 0.000 0.993 139 S CB -0.323 62.681 63.200 -0.328 0.000 0.859 139 S HN 0.298 nan 8.310 nan 0.000 0.453 140 M N 1.652 121.194 119.600 -0.095 0.000 2.358 140 M HA -0.019 4.468 4.480 0.011 0.000 0.264 140 M C 1.608 177.939 176.300 0.052 0.000 1.064 140 M CA 1.210 56.502 55.300 -0.013 0.000 1.093 140 M CB -0.420 32.165 32.600 -0.025 0.000 1.401 140 M HN 0.075 nan 8.290 nan 0.000 0.440 141 E N -0.936 119.265 120.200 0.001 0.000 2.021 141 E HA -0.064 4.292 4.350 0.011 0.000 0.189 141 E C 2.114 178.735 176.600 0.035 0.000 0.980 141 E CA 1.529 57.938 56.400 0.015 0.000 0.803 141 E CB -0.609 29.093 29.700 0.003 0.000 0.766 141 E HN 0.371 nan 8.360 nan 0.000 0.449 142 V N 2.269 122.210 119.914 0.044 0.000 2.488 142 V HA -0.141 3.985 4.120 0.011 0.000 0.246 142 V C 1.766 177.906 176.094 0.077 0.000 1.046 142 V CA 1.341 63.721 62.300 0.132 0.000 1.053 142 V CB -0.461 31.446 31.823 0.140 0.000 0.679 142 V HN 0.132 nan 8.190 nan 0.000 0.458 143 N N -0.491 118.160 118.700 -0.082 0.000 2.250 143 N HA -0.046 4.700 4.740 0.011 0.000 0.181 143 N C 1.414 176.621 175.510 -0.506 0.000 1.017 143 N CA 1.367 54.220 53.050 -0.329 0.000 0.866 143 N CB -0.148 38.179 38.487 -0.267 0.000 0.985 143 N HN 0.556 nan 8.380 nan 0.000 0.429 144 F N -0.110 119.633 119.950 -0.345 0.000 2.482 144 F HA 0.288 4.821 4.527 0.011 0.000 0.278 144 F C 1.780 177.501 175.800 -0.131 0.000 0.969 144 F CA -0.074 57.751 58.000 -0.291 0.000 1.223 144 F CB -0.676 38.190 39.000 -0.223 0.000 1.140 144 F HN -0.198 nan 8.300 nan 0.000 0.672 145 L N 1.088 122.058 121.223 -0.421 0.000 2.012 145 L HA -0.205 4.142 4.340 0.011 0.000 0.210 145 L C 2.953 179.700 176.870 -0.204 0.000 1.073 145 L CA 2.261 56.830 54.840 -0.452 0.000 0.748 145 L CB -1.070 40.889 42.059 -0.166 0.000 0.891 145 L HN 0.502 nan 8.230 nan 0.000 0.431 146 S N -1.195 114.507 115.700 0.003 0.000 2.368 146 S HA -0.331 4.145 4.470 0.011 0.000 0.226 146 S C 2.133 176.857 174.600 0.208 0.000 1.044 146 S CA 1.769 60.064 58.200 0.159 0.000 1.062 146 S CB -0.998 62.424 63.200 0.370 0.000 0.931 146 S HN 0.421 nan 8.310 nan 0.000 0.440 147 Y N 1.642 121.923 120.300 -0.032 0.000 2.315 147 Y HA 0.000 4.557 4.550 0.010 0.000 0.288 147 Y C 2.614 178.561 175.900 0.079 0.000 1.154 147 Y CA 0.341 58.462 58.100 0.036 0.000 1.229 147 Y CB -0.862 37.607 38.460 0.016 0.000 0.980 147 Y HN 0.207 nan 8.280 nan 0.000 0.540 148 V N -1.763 118.148 119.914 -0.005 0.000 2.951 148 V HA -0.130 3.996 4.120 0.011 0.000 0.255 148 V C 2.021 178.092 176.094 -0.039 0.000 1.088 148 V CA 0.840 63.060 62.300 -0.134 0.000 1.109 148 V CB -0.371 31.052 31.823 -0.667 0.000 0.724 148 V HN 0.168 nan 8.190 nan 0.000 0.471 149 V N -0.040 119.860 119.914 -0.023 0.000 2.346 149 V HA -0.144 3.982 4.120 0.011 0.000 0.244 149 V C 2.286 178.399 176.094 0.031 0.000 1.037 149 V CA 1.465 63.763 62.300 -0.003 0.000 1.029 149 V CB -0.469 31.349 31.823 -0.009 0.000 0.663 149 V HN 0.411 nan 8.190 nan 0.000 0.454 150 L N 0.070 121.328 121.223 0.059 0.000 2.021 150 L HA -0.245 4.101 4.340 0.011 0.000 0.215 150 L C 2.641 179.557 176.870 0.075 0.000 1.074 150 L CA 2.243 57.122 54.840 0.066 0.000 0.760 150 L CB -1.458 40.649 42.059 0.079 0.000 0.889 150 L HN 0.328 nan 8.230 nan 0.000 0.433 151 T N -0.422 114.213 114.554 0.134 0.000 2.622 151 T HA -0.181 4.176 4.350 0.011 0.000 0.266 151 T C 2.034 176.806 174.700 0.120 0.000 1.047 151 T CA 1.626 63.835 62.100 0.181 0.000 1.159 151 T CB -0.378 68.691 68.868 0.335 0.000 0.863 151 T HN 0.061 nan 8.240 nan 0.000 0.422 152 V N 1.726 121.696 119.914 0.093 0.000 2.324 152 V HA -0.230 3.897 4.120 0.011 0.000 0.250 152 V C 2.831 178.944 176.094 0.032 0.000 1.060 152 V CA 1.873 64.211 62.300 0.062 0.000 1.042 152 V CB -1.136 30.710 31.823 0.039 0.000 0.650 152 V HN 0.574 nan 8.190 nan 0.000 0.450 153 A N -0.746 122.084 122.820 0.017 0.000 2.067 153 A HA 0.096 4.423 4.320 0.011 0.000 0.219 153 A C 2.174 179.744 177.584 -0.025 0.000 1.158 153 A CA 1.675 53.705 52.037 -0.013 0.000 0.661 153 A CB -0.391 18.592 19.000 -0.028 0.000 0.801 153 A HN 0.599 nan 8.150 nan 0.000 0.452 154 A N -1.419 121.400 122.820 -0.001 0.000 2.220 154 A HA 0.376 4.703 4.320 0.011 0.000 0.211 154 A C 1.753 179.333 177.584 -0.007 0.000 1.176 154 A CA 0.493 52.521 52.037 -0.014 0.000 0.834 154 A CB -0.289 18.713 19.000 0.004 0.000 0.868 154 A HN 0.365 nan 8.150 nan 0.000 0.488 155 L N 0.714 121.944 121.223 0.011 0.000 1.989 155 L HA -0.065 4.282 4.340 0.011 0.000 0.211 155 L C -0.704 176.143 176.870 -0.038 0.000 1.071 155 L CA 2.448 57.287 54.840 -0.001 0.000 0.749 155 L CB -1.116 40.956 42.059 0.021 0.000 0.890 155 L HN 0.147 nan 8.230 nan 0.000 0.431 156 P HA -0.199 nan 4.420 nan 0.000 0.214 156 P C 2.076 179.344 177.300 -0.052 0.000 1.163 156 P CA 1.802 64.874 63.100 -0.047 0.000 0.889 156 P CB -0.088 31.587 31.700 -0.042 0.000 0.790 157 M N -1.615 117.954 119.600 -0.053 0.000 2.080 157 M HA -0.167 4.320 4.480 0.011 0.000 0.260 157 M C 2.177 178.446 176.300 -0.052 0.000 1.068 157 M CA 1.871 57.137 55.300 -0.057 0.000 1.109 157 M CB -1.125 31.435 32.600 -0.067 0.000 1.342 157 M HN -0.085 nan 8.290 nan 0.000 0.405 158 L N -0.196 120.999 121.223 -0.046 0.000 2.131 158 L HA -0.214 4.132 4.340 0.011 0.000 0.210 158 L C 2.519 179.352 176.870 -0.062 0.000 1.092 158 L CA 1.148 55.962 54.840 -0.042 0.000 0.759 158 L CB -0.603 41.442 42.059 -0.023 0.000 0.903 158 L HN 0.299 nan 8.230 nan 0.000 0.435 159 K N -0.192 120.160 120.400 -0.078 0.000 2.025 159 K HA -0.182 4.145 4.320 0.011 0.000 0.207 159 K C 2.111 178.669 176.600 -0.071 0.000 1.049 159 K CA 1.277 57.506 56.287 -0.096 0.000 0.933 159 K CB -0.175 32.262 32.500 -0.104 0.000 0.714 159 K HN 0.411 nan 8.250 nan 0.000 0.438 160 Q N 0.326 120.091 119.800 -0.058 0.000 2.096 160 Q HA -0.130 4.216 4.340 0.011 0.000 0.204 160 Q C 2.103 178.077 176.000 -0.043 0.000 0.982 160 Q CA 1.749 57.523 55.803 -0.048 0.000 0.850 160 Q CB -0.085 28.625 28.738 -0.046 0.000 0.901 160 Q HN 0.205 nan 8.270 nan 0.000 0.422 161 S N 0.181 115.856 115.700 -0.043 0.000 2.593 161 S HA -0.028 4.448 4.470 0.011 0.000 0.217 161 S C 0.201 174.785 174.600 -0.028 0.000 0.966 161 S CA -0.046 58.133 58.200 -0.034 0.000 0.914 161 S CB 0.006 63.186 63.200 -0.033 0.000 0.776 161 S HN 0.335 nan 8.310 nan 0.000 0.523 162 N N 1.604 120.282 118.700 -0.036 0.000 2.714 162 N HA -0.119 4.628 4.740 0.011 0.000 0.252 162 N C 0.217 175.716 175.510 -0.018 0.000 1.014 162 N CA 0.956 53.986 53.050 -0.033 0.000 0.735 162 N CB -1.612 36.860 38.487 -0.025 0.000 0.924 162 N HN 0.640 nan 8.380 nan 0.000 0.540 163 G N -1.574 107.216 108.800 -0.017 0.000 2.882 163 G HA2 0.670 4.637 3.960 0.011 0.000 0.164 163 G HA3 0.670 4.637 3.960 0.011 0.000 0.164 163 G C -0.381 174.526 174.900 0.011 0.000 1.429 163 G CA -0.050 45.050 45.100 -0.001 0.000 1.059 163 G HN 0.230 nan 8.290 nan 0.000 0.581 164 S N -0.976 114.735 115.700 0.018 0.000 2.549 164 S HA 0.614 5.090 4.470 0.011 0.000 0.280 164 S C -0.927 173.692 174.600 0.031 0.000 1.109 164 S CA -0.374 57.841 58.200 0.026 0.000 0.905 164 S CB 1.633 64.841 63.200 0.013 0.000 1.081 164 S HN 0.416 nan 8.310 nan 0.000 0.477 165 I N 2.201 122.797 120.570 0.045 0.000 2.465 165 I HA 0.545 4.722 4.170 0.011 0.000 0.291 165 I C -1.074 175.024 176.117 -0.032 0.000 1.014 165 I CA -0.928 60.392 61.300 0.033 0.000 1.093 165 I CB 1.881 39.959 38.000 0.130 0.000 1.267 165 I HN 0.241 nan 8.210 nan 0.000 0.431 166 V N 6.504 126.366 119.914 -0.087 0.000 2.540 166 V HA 0.458 4.584 4.120 0.011 0.000 0.302 166 V C -0.223 175.753 176.094 -0.196 0.000 1.035 166 V CA -0.700 61.525 62.300 -0.126 0.000 0.873 166 V CB 2.430 34.191 31.823 -0.103 0.000 0.992 166 V HN 0.434 nan 8.190 nan 0.000 0.428 167 V N 5.247 125.028 119.914 -0.221 0.000 2.444 167 V HA 0.443 4.570 4.120 0.011 0.000 0.294 167 V C -0.078 175.951 176.094 -0.108 0.000 1.022 167 V CA -0.614 61.557 62.300 -0.215 0.000 0.850 167 V CB 1.977 33.546 31.823 -0.423 0.000 0.992 167 V HN 0.647 nan 8.190 nan 0.000 0.426 168 V N 3.953 123.852 119.914 -0.027 0.000 2.686 168 V HA 0.681 4.808 4.120 0.011 0.000 0.295 168 V C 0.448 176.530 176.094 -0.021 0.000 1.057 168 V CA 0.345 62.628 62.300 -0.028 0.000 1.012 168 V CB 1.511 33.325 31.823 -0.014 0.000 1.006 168 V HN 0.962 nan 8.190 nan 0.000 0.477 169 S N 1.632 117.308 115.700 -0.039 0.000 3.121 169 S HA 0.808 5.285 4.470 0.011 0.000 0.324 169 S C -0.697 173.898 174.600 -0.007 0.000 1.192 169 S CA 0.182 58.345 58.200 -0.062 0.000 0.937 169 S CB 1.873 65.017 63.200 -0.095 0.000 1.336 169 S HN 1.101 nan 8.310 nan 0.000 0.664 170 S N -0.437 115.258 115.700 -0.009 0.000 2.588 170 S HA 0.487 4.963 4.470 0.011 0.000 0.269 170 S C 0.614 175.232 174.600 0.031 0.000 1.157 170 S CA -0.531 57.705 58.200 0.061 0.000 0.824 170 S CB 0.635 63.957 63.200 0.203 0.000 1.126 170 S HN 0.660 nan 8.310 nan 0.000 0.464 171 L N 1.962 123.211 121.223 0.043 0.000 2.064 171 L HA -0.148 4.199 4.340 0.011 0.000 0.216 171 L C 2.651 179.547 176.870 0.044 0.000 1.077 171 L CA 2.114 56.970 54.840 0.027 0.000 0.766 171 L CB -0.602 41.459 42.059 0.004 0.000 0.890 171 L HN 0.915 nan 8.230 nan 0.000 0.435 172 A N -0.810 122.069 122.820 0.098 0.000 2.248 172 A HA 0.017 4.343 4.320 0.011 0.000 0.210 172 A C 1.833 179.538 177.584 0.201 0.000 1.174 172 A CA 1.144 53.310 52.037 0.214 0.000 0.750 172 A CB -0.712 18.481 19.000 0.320 0.000 0.780 172 A HN 0.502 nan 8.150 nan 0.000 0.478 173 G N -1.866 106.897 108.800 -0.061 0.000 3.159 173 G HA2 0.223 4.190 3.960 0.011 0.000 0.232 173 G HA3 0.223 4.190 3.960 0.011 0.000 0.232 173 G C 1.188 175.503 174.900 -0.975 0.000 1.116 173 G CA 0.018 44.877 45.100 -0.402 0.000 0.767 173 G HN 0.278 nan 8.290 nan 0.000 0.547 174 K N -0.298 119.758 120.400 -0.574 0.000 2.504 174 K HA 0.240 4.566 4.320 0.011 0.000 0.203 174 K C 0.454 177.007 176.600 -0.078 0.000 1.350 174 K CA 0.459 56.485 56.287 -0.436 0.000 0.953 174 K CB 1.334 33.743 32.500 -0.153 0.000 1.243 174 K HN 0.302 nan 8.250 nan 0.000 0.534 175 V N -1.773 118.227 119.914 0.143 0.000 3.102 175 V HA 0.831 4.957 4.120 0.011 0.000 0.312 175 V C -0.628 175.700 176.094 0.391 0.000 1.135 175 V CA -1.420 61.056 62.300 0.293 0.000 1.022 175 V CB 1.657 33.580 31.823 0.168 0.000 1.056 175 V HN 0.063 nan 8.190 nan 0.000 0.436 176 A N 1.908 124.897 122.820 0.282 0.000 2.388 176 A HA 0.782 5.109 4.320 0.011 0.000 0.257 176 A C -0.952 176.791 177.584 0.264 0.000 1.095 176 A CA -0.215 51.946 52.037 0.206 0.000 0.791 176 A CB 0.221 19.270 19.000 0.082 0.000 1.029 176 A HN 1.604 nan 8.150 nan 0.000 0.489 177 Y N 2.361 122.713 120.300 0.087 0.000 2.480 177 Y HA 0.487 5.043 4.550 0.010 0.000 0.329 177 Y C -2.450 173.487 175.900 0.062 0.000 1.127 177 Y CA -1.399 56.745 58.100 0.075 0.000 1.037 177 Y CB 2.015 40.531 38.460 0.094 0.000 1.320 177 Y HN 0.655 nan 8.280 nan 0.000 0.446 178 P HA 0.283 nan 4.420 nan 0.000 0.276 178 P C -0.152 177.187 177.300 0.065 0.000 1.261 178 P CA -0.004 63.054 63.100 -0.070 0.000 0.800 178 P CB 1.004 32.604 31.700 -0.167 0.000 1.066 179 M N -2.830 116.826 119.600 0.093 0.000 2.979 179 M HA -0.163 4.324 4.480 0.011 0.000 0.202 179 M C 0.317 176.712 176.300 0.159 0.000 0.602 179 M CA 1.281 56.655 55.300 0.123 0.000 0.774 179 M CB -2.839 29.833 32.600 0.119 0.000 2.769 179 M HN 0.314 nan 8.290 nan 0.000 0.294 180 V N -2.620 117.411 119.914 0.197 0.000 2.793 180 V HA 0.813 4.940 4.120 0.011 0.000 0.361 180 V C 1.335 177.571 176.094 0.238 0.000 1.298 180 V CA 0.311 62.740 62.300 0.215 0.000 1.343 180 V CB 0.218 32.147 31.823 0.176 0.000 1.410 180 V HN 0.357 nan 8.190 nan 0.000 0.656 181 A N 1.480 124.400 122.820 0.166 0.000 1.877 181 A HA 0.161 4.488 4.320 0.011 0.000 0.216 181 A C 2.438 180.037 177.584 0.024 0.000 1.186 181 A CA 2.323 54.389 52.037 0.048 0.000 0.620 181 A CB -0.633 18.315 19.000 -0.087 0.000 0.822 181 A HN 1.424 nan 8.150 nan 0.000 0.443 182 A N -1.197 121.674 122.820 0.085 0.000 1.892 182 A HA -0.189 4.138 4.320 0.011 0.000 0.218 182 A C 2.141 179.751 177.584 0.044 0.000 1.188 182 A CA 1.918 53.977 52.037 0.036 0.000 0.631 182 A CB -0.972 18.097 19.000 0.116 0.000 0.822 182 A HN 0.738 nan 8.150 nan 0.000 0.447 183 Y N 1.320 121.640 120.300 0.034 0.000 2.036 183 Y HA -0.254 4.302 4.550 0.010 0.000 0.273 183 Y C 2.885 178.809 175.900 0.039 0.000 1.135 183 Y CA 2.185 60.305 58.100 0.033 0.000 1.106 183 Y CB -0.694 37.816 38.460 0.084 0.000 0.976 183 Y HN 0.323 nan 8.280 nan 0.000 0.483 184 S N 0.641 116.476 115.700 0.225 0.000 2.372 184 S HA -0.360 4.116 4.470 0.011 0.000 0.227 184 S C 2.224 176.906 174.600 0.138 0.000 1.044 184 S CA 1.459 59.788 58.200 0.216 0.000 1.050 184 S CB -1.171 62.179 63.200 0.250 0.000 0.901 184 S HN 0.679 nan 8.310 nan 0.000 0.447 185 A N 2.002 124.810 122.820 -0.019 0.000 1.865 185 A HA -0.183 4.144 4.320 0.011 0.000 0.217 185 A C 2.454 179.972 177.584 -0.110 0.000 1.191 185 A CA 2.511 54.490 52.037 -0.096 0.000 0.623 185 A CB -1.344 17.562 19.000 -0.158 0.000 0.826 185 A HN 0.681 nan 8.150 nan 0.000 0.444 186 S N -0.040 115.563 115.700 -0.161 0.000 2.359 186 S HA -0.234 4.243 4.470 0.011 0.000 0.224 186 S C 1.875 176.347 174.600 -0.214 0.000 1.035 186 S CA 1.593 59.670 58.200 -0.205 0.000 1.018 186 S CB -0.391 62.681 63.200 -0.212 0.000 0.876 186 S HN 0.479 nan 8.310 nan 0.000 0.448 187 K N 0.800 121.042 120.400 -0.264 0.000 2.097 187 K HA 0.084 4.410 4.320 0.011 0.000 0.206 187 K C 1.774 178.304 176.600 -0.116 0.000 1.049 187 K CA 1.032 57.175 56.287 -0.239 0.000 0.933 187 K CB -0.937 31.360 32.500 -0.337 0.000 0.717 187 K HN 0.522 nan 8.250 nan 0.000 0.442 188 F N 1.455 121.307 119.950 -0.164 0.000 2.186 188 F HA -0.168 4.365 4.527 0.011 0.000 0.299 188 F C 2.427 178.148 175.800 -0.131 0.000 1.090 188 F CA 1.118 59.051 58.000 -0.113 0.000 1.307 188 F CB -0.293 38.643 39.000 -0.105 0.000 1.019 188 F HN 0.026 nan 8.300 nan 0.000 0.489 189 A N 0.084 122.871 122.820 -0.055 0.000 1.933 189 A HA -0.147 4.179 4.320 0.011 0.000 0.218 189 A C 2.178 179.701 177.584 -0.102 0.000 1.175 189 A CA 1.397 53.253 52.037 -0.302 0.000 0.628 189 A CB -0.996 17.523 19.000 -0.803 0.000 0.814 189 A HN 0.387 nan 8.150 nan 0.000 0.444 190 L N -0.548 120.726 121.223 0.086 0.000 1.994 190 L HA -0.212 4.134 4.340 0.011 0.000 0.208 190 L C 2.549 179.651 176.870 0.386 0.000 1.071 190 L CA 1.721 56.799 54.840 0.395 0.000 0.745 190 L CB -0.665 41.492 42.059 0.164 0.000 0.892 190 L HN 0.423 nan 8.230 nan 0.000 0.431 191 D N 0.294 120.777 120.400 0.137 0.000 2.137 191 D HA -0.208 4.439 4.640 0.011 0.000 0.189 191 D C 2.054 178.429 176.300 0.125 0.000 0.998 191 D CA 1.955 56.005 54.000 0.084 0.000 0.839 191 D CB -0.400 40.370 40.800 -0.050 0.000 0.962 191 D HN 0.268 nan 8.370 nan 0.000 0.446 192 G N -0.385 108.472 108.800 0.095 0.000 2.505 192 G HA2 -0.312 3.655 3.960 0.011 0.000 0.220 192 G HA3 -0.312 3.655 3.960 0.011 0.000 0.220 192 G C 1.774 176.748 174.900 0.124 0.000 1.145 192 G CA 0.985 46.134 45.100 0.082 0.000 0.761 192 G HN 0.409 nan 8.290 nan 0.000 0.571 193 F N 0.197 120.195 119.950 0.079 0.000 2.022 193 F HA 0.092 4.626 4.527 0.011 0.000 0.293 193 F C 2.435 178.207 175.800 -0.047 0.000 1.142 193 F CA 1.440 59.471 58.000 0.052 0.000 1.177 193 F CB -0.140 38.999 39.000 0.232 0.000 0.982 193 F HN 0.104 nan 8.300 nan 0.000 0.473 194 F N 0.394 120.370 119.950 0.044 0.000 2.269 194 F HA -0.164 4.370 4.527 0.011 0.000 0.301 194 F C 2.537 178.225 175.800 -0.186 0.000 1.082 194 F CA 1.365 59.292 58.000 -0.121 0.000 1.360 194 F CB -0.861 38.172 39.000 0.055 0.000 1.041 194 F HN -0.077 nan 8.300 nan 0.000 0.512 195 S N -1.500 114.217 115.700 0.028 0.000 2.489 195 S HA -0.122 4.354 4.470 0.011 0.000 0.228 195 S C 2.194 176.722 174.600 -0.121 0.000 0.995 195 S CA 0.947 59.128 58.200 -0.031 0.000 0.934 195 S CB -0.189 63.009 63.200 -0.003 0.000 0.771 195 S HN 0.341 nan 8.310 nan 0.000 0.522 196 S N 1.899 117.479 115.700 -0.201 0.000 2.377 196 S HA 0.017 4.494 4.470 0.011 0.000 0.223 196 S C 1.890 176.287 174.600 -0.338 0.000 1.030 196 S CA 0.899 58.959 58.200 -0.233 0.000 0.970 196 S CB -0.341 62.715 63.200 -0.241 0.000 0.830 196 S HN 0.636 nan 8.310 nan 0.000 0.473 197 I N -0.168 120.077 120.570 -0.543 0.000 2.286 197 I HA 0.042 4.218 4.170 0.011 0.000 0.245 197 I C 2.448 178.176 176.117 -0.648 0.000 1.104 197 I CA 1.061 61.942 61.300 -0.698 0.000 1.397 197 I CB -0.725 36.686 38.000 -0.981 0.000 1.072 197 I HN 0.162 nan 8.210 nan 0.000 0.417 198 R N 2.000 122.241 120.500 -0.432 0.000 2.189 198 R HA -0.260 4.087 4.340 0.011 0.000 0.252 198 R C 2.269 178.485 176.300 -0.141 0.000 1.134 198 R CA 2.631 58.599 56.100 -0.220 0.000 0.954 198 R CB -0.303 29.948 30.300 -0.081 0.000 0.890 198 R HN 0.457 nan 8.270 nan 0.000 0.443 199 K N -0.127 120.197 120.400 -0.127 0.000 2.211 199 K HA -0.123 4.203 4.320 0.011 0.000 0.203 199 K C 2.074 178.650 176.600 -0.040 0.000 1.050 199 K CA 1.423 57.678 56.287 -0.052 0.000 0.945 199 K CB -0.045 32.434 32.500 -0.035 0.000 0.732 199 K HN 0.444 nan 8.250 nan 0.000 0.451 200 E N 0.142 120.272 120.200 -0.116 0.000 2.051 200 E HA -0.181 4.176 4.350 0.011 0.000 0.192 200 E C 1.921 178.590 176.600 0.115 0.000 0.991 200 E CA 1.164 57.535 56.400 -0.049 0.000 0.799 200 E CB -0.125 29.494 29.700 -0.135 0.000 0.748 200 E HN 0.259 nan 8.360 nan 0.000 0.449 201 Y N 1.353 121.629 120.300 -0.039 0.000 2.053 201 Y HA -0.246 4.310 4.550 0.011 0.000 0.277 201 Y C 2.763 178.656 175.900 -0.011 0.000 1.159 201 Y CA 0.875 58.961 58.100 -0.023 0.000 1.125 201 Y CB -1.214 37.234 38.460 -0.020 0.000 0.969 201 Y HN -0.035 nan 8.280 nan 0.000 0.492 202 S N -0.250 115.546 115.700 0.160 0.000 2.381 202 S HA -0.178 4.299 4.470 0.011 0.000 0.230 202 S C 1.754 176.399 174.600 0.074 0.000 1.052 202 S CA 1.927 60.181 58.200 0.091 0.000 1.068 202 S CB -0.865 62.373 63.200 0.064 0.000 0.918 202 S HN 0.373 nan 8.310 nan 0.000 0.448 203 V N -1.255 118.700 119.914 0.069 0.000 3.272 203 V HA 0.455 4.581 4.120 0.011 0.000 0.361 203 V C 0.423 176.549 176.094 0.053 0.000 1.288 203 V CA 0.198 62.531 62.300 0.054 0.000 1.315 203 V CB 0.194 32.044 31.823 0.045 0.000 1.235 203 V HN 0.238 nan 8.190 nan 0.000 0.465 204 S N 0.809 116.548 115.700 0.064 0.000 2.960 204 S HA 0.291 4.767 4.470 0.011 0.000 0.256 204 S C 0.977 175.590 174.600 0.021 0.000 1.017 204 S CA -0.354 57.874 58.200 0.047 0.000 1.144 204 S CB 0.244 63.486 63.200 0.071 0.000 1.109 204 S HN 0.661 nan 8.310 nan 0.000 0.638 205 R N -0.315 120.202 120.500 0.028 0.000 4.012 205 R HA -0.158 4.188 4.340 0.011 0.000 0.355 205 R C 0.082 176.373 176.300 -0.015 0.000 1.225 205 R CA 0.673 56.780 56.100 0.011 0.000 1.149 205 R CB -3.007 27.295 30.300 0.003 0.000 1.603 205 R HN 0.403 nan 8.270 nan 0.000 0.574 206 V N 3.291 123.181 119.914 -0.040 0.000 2.625 206 V HA -0.100 4.027 4.120 0.011 0.000 0.305 206 V C 1.486 177.507 176.094 -0.121 0.000 1.055 206 V CA 0.651 62.863 62.300 -0.146 0.000 1.209 206 V CB 0.412 32.033 31.823 -0.337 0.000 0.877 206 V HN 0.209 nan 8.190 nan 0.000 0.489 207 N N 3.746 122.375 118.700 -0.118 0.000 2.597 207 N HA 0.150 4.896 4.740 0.011 0.000 0.269 207 N C -0.564 174.913 175.510 -0.053 0.000 1.204 207 N CA 0.074 53.088 53.050 -0.060 0.000 0.947 207 N CB 0.540 38.999 38.487 -0.046 0.000 1.258 207 N HN 0.510 nan 8.380 nan 0.000 0.508 208 V N 0.510 120.387 119.914 -0.062 0.000 2.370 208 V HA 0.252 4.379 4.120 0.011 0.000 0.283 208 V C 0.676 176.837 176.094 0.113 0.000 1.023 208 V CA -1.184 61.117 62.300 0.002 0.000 0.857 208 V CB 1.420 33.208 31.823 -0.058 0.000 0.985 208 V HN 0.210 nan 8.190 nan 0.000 0.443 209 S N 6.507 122.252 115.700 0.074 0.000 2.533 209 S HA 0.440 4.916 4.470 0.011 0.000 0.282 209 S C -0.389 174.268 174.600 0.095 0.000 1.304 209 S CA -0.305 57.936 58.200 0.069 0.000 1.063 209 S CB -0.074 63.145 63.200 0.032 0.000 0.881 209 S HN 0.547 nan 8.310 nan 0.000 0.493 210 I N 4.444 125.068 120.570 0.089 0.000 2.382 210 I HA 0.268 4.445 4.170 0.011 0.000 0.286 210 I C -0.290 175.832 176.117 0.008 0.000 1.002 210 I CA -0.490 60.860 61.300 0.082 0.000 1.135 210 I CB 1.815 39.892 38.000 0.129 0.000 1.288 210 I HN 0.566 nan 8.210 nan 0.000 0.448 211 T N 7.216 121.748 114.554 -0.037 0.000 2.815 211 T HA 0.451 4.808 4.350 0.011 0.000 0.289 211 T C -0.571 174.057 174.700 -0.121 0.000 1.000 211 T CA -0.364 61.686 62.100 -0.083 0.000 0.958 211 T CB 1.582 70.396 68.868 -0.090 0.000 0.944 211 T HN 0.287 nan 8.240 nan 0.000 0.442 212 L N 4.069 125.217 121.223 -0.124 0.000 2.296 212 L HA 0.646 4.992 4.340 0.011 0.000 0.286 212 L C -0.883 175.892 176.870 -0.158 0.000 1.023 212 L CA -0.299 54.462 54.840 -0.132 0.000 0.812 212 L CB 0.522 42.524 42.059 -0.095 0.000 1.223 212 L HN 0.731 nan 8.230 nan 0.000 0.421 213 C N 4.754 123.971 119.300 -0.137 0.000 2.281 213 C HA 0.548 5.014 4.460 0.011 0.000 0.323 213 C C 0.021 174.965 174.990 -0.076 0.000 1.270 213 C CA -1.211 57.725 59.018 -0.137 0.000 1.559 213 C CB 0.570 28.235 27.740 -0.125 0.000 2.239 213 C HN 0.529 nan 8.230 nan 0.000 0.488 214 V N 5.588 125.475 119.914 -0.046 0.000 2.368 214 V HA 0.357 4.484 4.120 0.011 0.000 0.266 214 V C -0.003 176.154 176.094 0.105 0.000 1.045 214 V CA 0.065 62.403 62.300 0.062 0.000 0.899 214 V CB 0.403 32.353 31.823 0.211 0.000 1.006 214 V HN 0.707 nan 8.190 nan 0.000 0.470 215 L N 4.878 126.150 121.223 0.083 0.000 2.333 215 L HA 0.734 5.081 4.340 0.011 0.000 0.280 215 L C 0.916 177.838 176.870 0.086 0.000 1.004 215 L CA -0.461 54.448 54.840 0.114 0.000 0.820 215 L CB 1.472 43.584 42.059 0.088 0.000 1.247 215 L HN 0.663 nan 8.230 nan 0.000 0.416 216 G N 1.893 110.741 108.800 0.080 0.000 2.570 216 G HA2 0.304 4.270 3.960 0.011 0.000 0.276 216 G HA3 0.304 4.270 3.960 0.011 0.000 0.276 216 G C -0.286 174.631 174.900 0.028 0.000 1.346 216 G CA -0.769 44.350 45.100 0.031 0.000 1.034 216 G HN 0.512 nan 8.290 nan 0.000 0.512 217 L N 0.097 121.317 121.223 -0.005 0.000 2.747 217 L HA 0.017 4.364 4.340 0.011 0.000 0.286 217 L C -0.191 176.698 176.870 0.032 0.000 1.216 217 L CA 0.359 55.197 54.840 -0.003 0.000 0.930 217 L CB -0.401 41.652 42.059 -0.010 0.000 1.216 217 L HN 0.154 nan 8.230 nan 0.000 0.486 218 I N 4.455 125.046 120.570 0.035 0.000 2.530 218 I HA 0.167 4.343 4.170 0.011 0.000 0.297 218 I C 0.819 176.954 176.117 0.029 0.000 1.011 218 I CA -0.460 60.872 61.300 0.054 0.000 1.107 218 I CB 1.676 39.712 38.000 0.060 0.000 1.285 218 I HN 0.724 nan 8.210 nan 0.000 0.436 219 D N 1.473 121.893 120.400 0.034 0.000 2.390 219 D HA -0.098 4.548 4.640 0.011 0.000 0.235 219 D C 0.814 177.121 176.300 0.013 0.000 1.040 219 D CA -0.014 53.999 54.000 0.023 0.000 0.923 219 D CB -0.118 40.699 40.800 0.029 0.000 0.886 219 D HN 0.646 nan 8.370 nan 0.000 0.532 220 T N -2.699 111.859 114.554 0.007 0.000 2.906 220 T HA -0.144 4.213 4.350 0.011 0.000 0.329 220 T C 1.160 175.860 174.700 0.001 0.000 1.091 220 T CA 0.055 62.154 62.100 -0.001 0.000 1.127 220 T CB 1.223 70.087 68.868 -0.007 0.000 1.035 220 T HN 0.347 nan 8.240 nan 0.000 0.547 221 E N 1.519 121.719 120.200 -0.000 0.000 2.035 221 E HA -0.234 4.123 4.350 0.011 0.000 0.204 221 E C 2.038 178.639 176.600 0.002 0.000 1.025 221 E CA 2.222 58.624 56.400 0.002 0.000 0.835 221 E CB -0.740 28.961 29.700 0.002 0.000 0.764 221 E HN 0.884 nan 8.360 nan 0.000 0.457 222 T N 0.398 114.953 114.554 0.002 0.000 2.833 222 T HA -0.080 4.276 4.350 0.011 0.000 0.269 222 T C 1.853 176.551 174.700 -0.003 0.000 1.054 222 T CA 1.158 63.260 62.100 0.003 0.000 1.135 222 T CB -0.276 68.598 68.868 0.010 0.000 0.869 222 T HN 0.370 nan 8.240 nan 0.000 0.466 223 A N 1.603 124.419 122.820 -0.006 0.000 1.897 223 A HA 0.072 4.398 4.320 0.011 0.000 0.215 223 A C 2.265 179.840 177.584 -0.015 0.000 1.181 223 A CA 1.007 53.033 52.037 -0.018 0.000 0.620 223 A CB -0.473 18.517 19.000 -0.017 0.000 0.821 223 A HN 0.265 nan 8.150 nan 0.000 0.443 224 M N -0.315 119.282 119.600 -0.005 0.000 2.296 224 M HA -0.038 4.448 4.480 0.011 0.000 0.265 224 M C 1.945 178.245 176.300 0.000 0.000 1.064 224 M CA 1.124 56.424 55.300 -0.000 0.000 1.109 224 M CB -0.944 31.659 32.600 0.005 0.000 1.396 224 M HN 0.317 nan 8.290 nan 0.000 0.430 225 K N 0.714 121.114 120.400 -0.001 0.000 2.001 225 K HA -0.076 4.251 4.320 0.011 0.000 0.214 225 K C 0.551 177.151 176.600 -0.000 0.000 1.050 225 K CA 1.552 57.839 56.287 0.001 0.000 0.934 225 K CB -0.204 32.297 32.500 0.001 0.000 0.718 225 K HN 0.277 nan 8.250 nan 0.000 0.443 226 A N 1.103 123.920 122.820 -0.005 0.000 3.245 226 A HA 0.297 4.624 4.320 0.011 0.000 0.282 226 A C 0.592 178.173 177.584 -0.004 0.000 1.417 226 A CA -0.253 51.781 52.037 -0.004 0.000 1.149 226 A CB -0.159 18.836 19.000 -0.008 0.000 1.155 226 A HN 0.181 nan 8.150 nan 0.000 0.602 227 V N -1.951 117.964 119.914 0.002 0.000 3.392 227 V HA 0.153 4.279 4.120 0.011 0.000 0.285 227 V C 0.845 176.949 176.094 0.018 0.000 1.582 227 V CA 0.608 62.914 62.300 0.010 0.000 1.034 227 V CB -0.910 30.915 31.823 0.003 0.000 0.846 227 V HN 0.621 nan 8.190 nan 0.000 0.431 234 Q N 1.848 121.671 119.800 0.038 0.000 2.281 234 Q HA 0.658 5.005 4.340 0.011 0.000 0.267 234 Q C -0.877 175.140 176.000 0.027 0.000 1.053 234 Q CA 0.311 56.137 55.803 0.039 0.000 0.905 234 Q CB 0.410 29.183 28.738 0.059 0.000 1.195 234 Q HN 0.570 nan 8.270 nan 0.000 0.398 235 A N 3.771 126.607 122.820 0.027 0.000 2.280 235 A HA 0.720 5.047 4.320 0.011 0.000 0.320 235 A C -0.355 177.248 177.584 0.032 0.000 1.366 235 A CA -0.172 51.881 52.037 0.027 0.000 0.938 235 A CB 0.328 19.343 19.000 0.027 0.000 1.157 235 A HN 0.820 nan 8.150 nan 0.000 0.536 236 A N 5.220 128.062 122.820 0.037 0.000 2.401 236 A HA 0.654 4.980 4.320 0.011 0.000 0.259 236 A C -2.354 175.303 177.584 0.121 0.000 1.103 236 A CA -1.472 50.603 52.037 0.064 0.000 0.789 236 A CB -0.129 18.893 19.000 0.037 0.000 1.035 236 A HN 0.612 nan 8.150 nan 0.000 0.491 237 P HA 0.096 nan 4.420 nan 0.000 0.276 237 P C 0.353 177.700 177.300 0.079 0.000 1.230 237 P CA -0.332 62.823 63.100 0.092 0.000 0.776 237 P CB 0.899 32.649 31.700 0.082 0.000 0.888 238 K N 2.289 122.705 120.400 0.028 0.000 2.127 238 K HA -0.245 4.081 4.320 0.011 0.000 0.208 238 K C 1.105 177.656 176.600 -0.082 0.000 1.047 238 K CA 1.641 57.909 56.287 -0.031 0.000 0.927 238 K CB -0.548 31.930 32.500 -0.037 0.000 0.716 238 K HN 0.247 nan 8.250 nan 0.000 0.450 239 E N 1.627 121.812 120.200 -0.026 0.000 2.005 239 E HA -0.164 4.193 4.350 0.011 0.000 0.198 239 E C 2.038 178.591 176.600 -0.077 0.000 1.010 239 E CA 1.819 58.209 56.400 -0.016 0.000 0.825 239 E CB -0.230 29.528 29.700 0.097 0.000 0.769 239 E HN 0.435 nan 8.360 nan 0.000 0.456 240 E N -0.211 119.987 120.200 -0.002 0.000 2.209 240 E HA -0.205 4.151 4.350 0.011 0.000 0.196 240 E C 2.124 178.523 176.600 -0.335 0.000 0.993 240 E CA 0.894 57.281 56.400 -0.021 0.000 0.819 240 E CB -0.229 29.568 29.700 0.162 0.000 0.745 240 E HN 0.298 nan 8.360 nan 0.000 0.477 241 C N 0.619 119.630 119.300 -0.482 0.000 2.442 241 C HA -0.086 4.381 4.460 0.011 0.000 0.279 241 C C 2.916 177.596 174.990 -0.517 0.000 1.237 241 C CA 1.300 59.838 59.018 -0.801 0.000 1.722 241 C CB -0.910 26.557 27.740 -0.455 0.000 2.056 241 C HN 0.506 nan 8.230 nan 0.000 0.469 242 A N 0.242 122.823 122.820 -0.400 0.000 1.877 242 A HA -0.099 4.227 4.320 0.011 0.000 0.216 242 A C 2.096 179.444 177.584 -0.392 0.000 1.186 242 A CA 1.888 53.695 52.037 -0.384 0.000 0.620 242 A CB -0.984 17.759 19.000 -0.428 0.000 0.822 242 A HN 0.668 nan 8.150 nan 0.000 0.443 243 L N -0.027 120.928 121.223 -0.446 0.000 1.978 243 L HA -0.239 4.107 4.340 0.011 0.000 0.218 243 L C 2.270 178.994 176.870 -0.244 0.000 1.075 243 L CA 2.662 57.402 54.840 -0.168 0.000 0.767 243 L CB -0.794 41.303 42.059 0.063 0.000 0.890 243 L HN 0.388 nan 8.230 nan 0.000 0.434 244 E N -0.172 119.841 120.200 -0.311 0.000 2.097 244 E HA -0.238 4.119 4.350 0.011 0.000 0.196 244 E C 2.284 178.704 176.600 -0.300 0.000 1.000 244 E CA 1.945 58.151 56.400 -0.324 0.000 0.804 244 E CB -0.444 28.976 29.700 -0.467 0.000 0.740 244 E HN 0.642 nan 8.360 nan 0.000 0.454 245 I N 0.568 120.959 120.570 -0.299 0.000 2.127 245 I HA -0.313 3.863 4.170 0.011 0.000 0.241 245 I C 2.416 178.407 176.117 -0.211 0.000 1.075 245 I CA 1.143 62.304 61.300 -0.232 0.000 1.334 245 I CB -0.349 37.527 38.000 -0.207 0.000 1.040 245 I HN 0.050 nan 8.210 nan 0.000 0.405 246 I N 0.427 120.870 120.570 -0.211 0.000 2.142 246 I HA -0.308 3.869 4.170 0.011 0.000 0.240 246 I C 2.511 178.452 176.117 -0.294 0.000 1.078 246 I CA 1.517 62.711 61.300 -0.177 0.000 1.343 246 I CB -0.562 37.382 38.000 -0.093 0.000 1.046 246 I HN 0.131 nan 8.210 nan 0.000 0.405 247 K N 0.944 121.014 120.400 -0.550 0.000 2.015 247 K HA -0.239 4.087 4.320 0.011 0.000 0.220 247 K C 2.209 178.580 176.600 -0.380 0.000 1.055 247 K CA 1.992 57.760 56.287 -0.865 0.000 0.951 247 K CB -1.025 30.980 32.500 -0.826 0.000 0.725 247 K HN 0.517 nan 8.250 nan 0.000 0.449 248 G N 0.702 109.339 108.800 -0.271 0.000 2.469 248 G HA2 -0.276 3.691 3.960 0.011 0.000 0.219 248 G HA3 -0.276 3.691 3.960 0.011 0.000 0.219 248 G C 1.619 176.446 174.900 -0.123 0.000 1.150 248 G CA 1.263 46.259 45.100 -0.172 0.000 0.763 248 G HN 0.463 nan 8.290 nan 0.000 0.561 249 G N 0.973 109.700 108.800 -0.122 0.000 2.421 249 G HA2 0.045 4.012 3.960 0.011 0.000 0.216 249 G HA3 0.045 4.012 3.960 0.011 0.000 0.216 249 G C 2.050 176.931 174.900 -0.032 0.000 1.171 249 G CA 1.631 46.687 45.100 -0.073 0.000 0.775 249 G HN 0.682 nan 8.290 nan 0.000 0.543 250 A N 0.663 123.473 122.820 -0.017 0.000 1.872 250 A HA 0.185 4.512 4.320 0.011 0.000 0.214 250 A C 2.294 179.908 177.584 0.050 0.000 1.187 250 A CA 0.955 53.023 52.037 0.052 0.000 0.614 250 A CB -0.483 18.610 19.000 0.154 0.000 0.826 250 A HN 0.312 nan 8.150 nan 0.000 0.442 251 L N -1.300 119.941 121.223 0.029 0.000 2.651 251 L HA -0.117 4.229 4.340 0.011 0.000 0.236 251 L C 0.894 177.767 176.870 0.005 0.000 1.173 251 L CA 0.726 55.584 54.840 0.030 0.000 0.843 251 L CB -0.490 41.568 42.059 -0.002 0.000 0.964 251 L HN 0.443 nan 8.230 nan 0.000 0.454 252 R N 0.029 120.526 120.500 -0.005 0.000 3.641 252 R HA -0.187 4.160 4.340 0.011 0.000 0.286 252 R C 0.000 176.285 176.300 -0.025 0.000 1.153 252 R CA 0.423 56.518 56.100 -0.008 0.000 0.775 252 R CB -1.577 28.727 30.300 0.006 0.000 1.215 252 R HN 0.547 nan 8.270 nan 0.000 0.474 253 Q N 0.283 120.054 119.800 -0.048 0.000 2.332 253 Q HA 0.035 4.382 4.340 0.011 0.000 0.263 253 Q C 0.998 176.952 176.000 -0.077 0.000 0.979 253 Q CA -0.100 55.663 55.803 -0.066 0.000 0.885 253 Q CB 0.786 29.469 28.738 -0.092 0.000 1.218 253 Q HN 0.229 nan 8.270 nan 0.000 0.405 254 E N 1.599 121.754 120.200 -0.074 0.000 2.058 254 E HA -0.187 4.169 4.350 0.011 0.000 0.194 254 E C -0.167 176.365 176.600 -0.114 0.000 0.997 254 E CA 1.301 57.657 56.400 -0.073 0.000 0.801 254 E CB 0.321 29.985 29.700 -0.061 0.000 0.746 254 E HN 0.538 nan 8.360 nan 0.000 0.450 255 E N -1.167 118.922 120.200 -0.186 0.000 2.456 255 E HA 0.479 4.836 4.350 0.011 0.000 0.276 255 E C -1.463 174.856 176.600 -0.467 0.000 0.981 255 E CA -0.669 55.540 56.400 -0.319 0.000 0.814 255 E CB 3.016 32.493 29.700 -0.371 0.000 1.382 255 E HN -0.215 nan 8.360 nan 0.000 0.459 256 V N 1.862 121.418 119.914 -0.597 0.000 2.610 256 V HA 0.242 4.369 4.120 0.011 0.000 0.288 256 V C -1.529 174.305 176.094 -0.433 0.000 1.055 256 V CA -0.849 61.164 62.300 -0.477 0.000 0.902 256 V CB 0.382 32.058 31.823 -0.246 0.000 1.030 256 V HN 0.557 nan 8.190 nan 0.000 0.448 257 Y N 3.306 123.619 120.300 0.022 0.000 2.354 257 Y HA 0.717 5.273 4.550 0.011 0.000 0.322 257 Y C -0.296 175.681 175.900 0.128 0.000 1.253 257 Y CA -0.755 57.370 58.100 0.041 0.000 1.272 257 Y CB 1.113 39.577 38.460 0.006 0.000 1.255 257 Y HN 0.635 nan 8.280 nan 0.000 0.500 258 Y N 1.455 121.817 120.300 0.104 0.000 2.207 258 Y HA 0.196 4.753 4.550 0.012 0.000 0.316 258 Y C -1.955 173.957 175.900 0.020 0.000 1.209 258 Y CA -1.083 57.035 58.100 0.030 0.000 1.437 258 Y CB 0.582 39.034 38.460 -0.014 0.000 1.283 258 Y HN 0.764 nan 8.280 nan 0.000 0.390 259 D N 1.277 121.534 120.400 -0.238 0.000 2.547 259 D HA 0.346 4.992 4.640 0.011 0.000 0.231 259 D C 0.612 176.733 176.300 -0.298 0.000 1.099 259 D CA 0.064 53.959 54.000 -0.175 0.000 0.901 259 D CB 2.177 42.942 40.800 -0.059 0.000 1.478 259 D HN 0.299 nan 8.370 nan 0.000 0.471 260 S N 0.293 115.888 115.700 -0.175 0.000 2.528 260 S HA -0.032 4.445 4.470 0.011 0.000 0.244 260 S C 0.752 175.277 174.600 -0.126 0.000 0.982 260 S CA 0.104 58.217 58.200 -0.144 0.000 0.953 260 S CB -0.187 62.989 63.200 -0.040 0.000 0.754 260 S HN 0.208 nan 8.310 nan 0.000 0.529 261 S N 0.520 116.148 115.700 -0.120 0.000 2.669 261 S HA 0.557 5.033 4.470 0.011 0.000 0.315 261 S C 0.803 175.229 174.600 -0.291 0.000 1.106 261 S CA -0.787 57.349 58.200 -0.106 0.000 1.107 261 S CB 0.544 63.860 63.200 0.194 0.000 0.990 261 S HN 0.385 nan 8.310 nan 0.000 0.471 262 L N 2.971 123.821 121.223 -0.622 0.000 2.042 262 L HA -0.117 4.229 4.340 0.011 0.000 0.210 262 L C 1.849 178.511 176.870 -0.346 0.000 1.076 262 L CA 1.591 56.116 54.840 -0.524 0.000 0.749 262 L CB -0.584 41.069 42.059 -0.677 0.000 0.893 262 L HN 0.714 nan 8.230 nan 0.000 0.432 263 W N 0.395 121.671 121.300 -0.040 0.000 2.304 263 W HA -0.276 4.386 4.660 0.004 0.000 0.315 263 W C 2.970 179.466 176.519 -0.039 0.000 1.233 263 W CA 1.521 58.846 57.345 -0.033 0.000 1.261 263 W CB -1.718 27.728 29.460 -0.025 0.000 1.150 263 W HN 0.223 nan 8.180 nan 0.000 0.494 264 T N -1.465 113.198 114.554 0.181 0.000 2.770 264 T HA -0.233 4.124 4.350 0.011 0.000 0.263 264 T C 1.908 176.599 174.700 -0.016 0.000 1.039 264 T CA 2.495 64.643 62.100 0.080 0.000 1.142 264 T CB -1.330 67.583 68.868 0.074 0.000 0.868 264 T HN 0.307 nan 8.240 nan 0.000 0.435 265 T N 0.637 115.158 114.554 -0.056 0.000 2.714 265 T HA -0.150 4.206 4.350 0.011 0.000 0.268 265 T C 1.899 176.499 174.700 -0.168 0.000 1.036 265 T CA 1.668 63.707 62.100 -0.101 0.000 1.148 265 T CB -0.914 67.903 68.868 -0.085 0.000 0.856 265 T HN 0.387 nan 8.240 nan 0.000 0.462 266 L N 0.167 121.321 121.223 -0.115 0.000 2.270 266 L HA 0.210 4.556 4.340 0.011 0.000 0.210 266 L C 2.011 178.802 176.870 -0.132 0.000 1.104 266 L CA 0.552 55.320 54.840 -0.121 0.000 0.804 266 L CB -0.134 41.889 42.059 -0.060 0.000 0.937 266 L HN 0.342 nan 8.230 nan 0.000 0.450 267 L N -1.956 119.211 121.223 -0.094 0.000 2.418 267 L HA 0.075 4.422 4.340 0.011 0.000 0.218 267 L C 2.077 178.874 176.870 -0.123 0.000 1.125 267 L CA 0.918 55.709 54.840 -0.081 0.000 0.835 267 L CB -1.364 40.677 42.059 -0.029 0.000 0.953 267 L HN 0.225 nan 8.230 nan 0.000 0.454 268 I N -1.593 118.871 120.570 -0.177 0.000 3.001 268 I HA 0.009 4.186 4.170 0.011 0.000 0.268 268 I C 1.667 177.556 176.117 -0.381 0.000 1.267 268 I CA 0.345 61.523 61.300 -0.203 0.000 1.472 268 I CB -0.503 37.398 38.000 -0.165 0.000 1.089 268 I HN 0.195 nan 8.210 nan 0.000 0.468 269 R N 1.965 122.146 120.500 -0.532 0.000 2.893 269 R HA 0.023 4.370 4.340 0.011 0.000 0.279 269 R C -0.263 175.923 176.300 -0.190 0.000 1.076 269 R CA 0.454 56.254 56.100 -0.500 0.000 1.203 269 R CB 0.147 30.233 30.300 -0.357 0.000 1.137 269 R HN 0.523 nan 8.270 nan 0.000 0.541 270 N N 1.210 119.862 118.700 -0.080 0.000 2.725 270 N HA 0.243 4.990 4.740 0.011 0.000 0.248 270 N C -2.292 173.223 175.510 0.008 0.000 1.402 270 N CA -1.247 51.789 53.050 -0.023 0.000 0.766 270 N CB 1.312 39.797 38.487 -0.003 0.000 1.223 270 N HN 0.366 nan 8.380 nan 0.000 0.515 271 P HA -0.112 nan 4.420 nan 0.000 0.216 271 P C 1.147 178.470 177.300 0.039 0.000 1.153 271 P CA 0.963 64.078 63.100 0.025 0.000 0.848 271 P CB 0.272 31.983 31.700 0.019 0.000 0.787 272 S N 0.219 115.939 115.700 0.033 0.000 2.406 272 S HA -0.316 4.161 4.470 0.011 0.000 0.242 272 S C 2.047 176.679 174.600 0.054 0.000 1.079 272 S CA 2.056 60.280 58.200 0.041 0.000 1.133 272 S CB -1.013 62.208 63.200 0.034 0.000 1.005 272 S HN 0.258 nan 8.310 nan 0.000 0.443 273 R N 1.374 121.904 120.500 0.050 0.000 2.075 273 R HA 0.045 4.392 4.340 0.011 0.000 0.226 273 R C 2.096 178.441 176.300 0.074 0.000 1.114 273 R CA 1.150 57.284 56.100 0.057 0.000 0.972 273 R CB -0.180 30.145 30.300 0.043 0.000 0.869 273 R HN 0.323 nan 8.270 nan 0.000 0.437 274 K N 0.586 121.027 120.400 0.070 0.000 2.218 274 K HA -0.145 4.181 4.320 0.011 0.000 0.205 274 K C 1.929 178.613 176.600 0.141 0.000 1.046 274 K CA 1.361 57.695 56.287 0.078 0.000 0.933 274 K CB -0.087 32.446 32.500 0.054 0.000 0.728 274 K HN 0.258 nan 8.250 nan 0.000 0.454 275 I N 1.214 121.866 120.570 0.137 0.000 2.138 275 I HA -0.259 3.917 4.170 0.011 0.000 0.225 275 I C 2.321 178.550 176.117 0.187 0.000 1.057 275 I CA 1.167 62.565 61.300 0.164 0.000 1.343 275 I CB -1.601 36.465 38.000 0.111 0.000 1.118 275 I HN 0.065 nan 8.210 nan 0.000 0.395 276 L N 0.470 121.792 121.223 0.166 0.000 2.149 276 L HA -0.301 4.045 4.340 0.011 0.000 0.223 276 L C 2.382 179.422 176.870 0.284 0.000 1.089 276 L CA 2.063 57.044 54.840 0.235 0.000 0.800 276 L CB -1.467 40.698 42.059 0.176 0.000 0.897 276 L HN 0.334 nan 8.230 nan 0.000 0.443 277 E N -0.248 120.069 120.200 0.196 0.000 2.001 277 E HA -0.209 4.147 4.350 0.011 0.000 0.195 277 E C 2.105 178.866 176.600 0.269 0.000 1.002 277 E CA 1.448 57.958 56.400 0.182 0.000 0.819 277 E CB -0.373 29.401 29.700 0.123 0.000 0.769 277 E HN 0.376 nan 8.360 nan 0.000 0.454 278 F N 1.761 121.755 119.950 0.073 0.000 2.192 278 F HA -0.202 4.331 4.527 0.010 0.000 0.301 278 F C 1.871 177.707 175.800 0.061 0.000 1.079 278 F CA 1.189 59.224 58.000 0.057 0.000 1.303 278 F CB -0.347 38.678 39.000 0.042 0.000 1.024 278 F HN -0.020 nan 8.300 nan 0.000 0.494 279 L N -1.738 119.559 121.223 0.122 0.000 1.961 279 L HA -0.289 4.057 4.340 0.011 0.000 0.210 279 L C 2.432 179.285 176.870 -0.028 0.000 1.072 279 L CA 1.693 56.525 54.840 -0.015 0.000 0.749 279 L CB -1.203 40.881 42.059 0.042 0.000 0.889 279 L HN 0.030 nan 8.230 nan 0.000 0.432 280 Y N 0.766 121.067 120.300 0.001 0.000 2.224 280 Y HA -0.172 4.385 4.550 0.010 0.000 0.289 280 Y C 2.354 178.254 175.900 -0.001 0.000 1.146 280 Y CA 0.805 58.904 58.100 -0.001 0.000 1.182 280 Y CB -0.566 37.902 38.460 0.013 0.000 0.983 280 Y HN 0.277 nan 8.280 nan 0.000 0.524 281 S N 0.000 115.805 115.700 0.176 0.000 2.498 281 S HA 0.000 4.477 4.470 0.011 0.000 0.327 281 S CA 0.000 58.273 58.200 0.122 0.000 1.107 281 S CB 0.000 63.307 63.200 0.178 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517