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 3d3e_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 ETAMKAVSGI VXXQAAPKEE 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 55.786 55.803 -0.028 0.000 1.022 21 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 22 P HA 0.268 nan 4.420 nan 0.000 0.271 22 P C -0.195 177.103 177.300 -0.002 0.000 1.216 22 P CA -0.345 62.751 63.100 -0.008 0.000 0.771 22 P CB 0.745 32.436 31.700 -0.014 0.000 0.864 23 L N 2.870 124.096 121.223 0.006 0.000 2.490 23 L HA 0.034 4.370 4.340 -0.006 0.000 0.274 23 L C 1.096 177.975 176.870 0.014 0.000 1.201 23 L CA 0.137 54.984 54.840 0.011 0.000 0.869 23 L CB -0.106 41.965 42.059 0.020 0.000 1.123 23 L HN 0.438 nan 8.230 nan 0.000 0.484 24 N N 5.225 123.932 118.700 0.012 0.000 2.589 24 N HA 0.202 4.938 4.740 -0.006 0.000 0.232 24 N C -1.136 174.385 175.510 0.018 0.000 1.015 24 N CA -0.162 52.896 53.050 0.014 0.000 0.931 24 N CB 0.332 38.823 38.487 0.008 0.000 1.150 24 N HN 0.673 nan 8.380 nan 0.000 0.512 25 E N 1.817 122.034 120.200 0.028 0.000 2.392 25 E HA 0.125 4.471 4.350 -0.006 0.000 0.281 25 E C -1.395 175.236 176.600 0.050 0.000 1.088 25 E CA -0.575 55.843 56.400 0.030 0.000 0.850 25 E CB 0.541 30.254 29.700 0.021 0.000 1.267 25 E HN 0.056 nan 8.360 nan 0.000 0.438 26 E N 1.311 121.538 120.200 0.045 0.000 2.392 26 E HA 0.191 4.537 4.350 -0.006 0.000 0.264 26 E C -0.337 176.320 176.600 0.094 0.000 1.024 26 E CA -0.189 56.254 56.400 0.071 0.000 0.903 26 E CB 0.122 29.851 29.700 0.048 0.000 0.963 26 E HN 0.391 nan 8.360 nan 0.000 0.432 27 F N 3.470 123.417 119.950 -0.004 0.000 2.553 27 F HA 0.093 4.616 4.527 -0.007 0.000 0.356 27 F C 0.556 176.356 175.800 -0.000 0.000 1.142 27 F CA 0.047 58.044 58.000 -0.006 0.000 1.322 27 F CB 0.493 39.486 39.000 -0.013 0.000 1.126 27 F HN 0.363 nan 8.300 nan 0.000 0.599 28 R N 4.981 124.827 120.500 -1.090 0.000 2.566 28 R HA 0.431 4.767 4.340 -0.006 0.000 0.271 28 R C -2.913 172.746 176.300 -1.069 0.000 1.071 28 R CA -1.739 53.812 56.100 -0.916 0.000 0.915 28 R CB 1.200 31.276 30.300 -0.373 0.000 1.228 28 R HN 0.259 nan 8.270 nan 0.000 0.449 29 P HA -0.245 nan 4.420 nan 0.000 0.216 29 P C 0.380 177.568 177.300 -0.186 0.000 1.157 29 P CA 1.504 64.413 63.100 -0.319 0.000 0.880 29 P CB 0.207 31.844 31.700 -0.105 0.000 0.791 30 E N -1.053 119.043 120.200 -0.174 0.000 2.200 30 E HA -0.262 4.084 4.350 -0.006 0.000 0.211 30 E C 1.860 178.424 176.600 -0.060 0.000 1.048 30 E CA 1.742 58.087 56.400 -0.093 0.000 0.851 30 E CB -1.193 28.452 29.700 -0.093 0.000 0.747 30 E HN 0.266 nan 8.360 nan 0.000 0.462 31 M N -0.740 118.804 119.600 -0.093 0.000 2.255 31 M HA -0.191 4.285 4.480 -0.006 0.000 0.259 31 M C 0.800 177.131 176.300 0.053 0.000 1.071 31 M CA 0.973 56.268 55.300 -0.008 0.000 1.074 31 M CB 0.040 32.658 32.600 0.030 0.000 1.384 31 M HN 0.078 nan 8.290 nan 0.000 0.415 32 L N -1.293 119.969 121.223 0.065 0.000 2.664 32 L HA 0.216 4.552 4.340 -0.006 0.000 0.233 32 L C 0.778 177.693 176.870 0.075 0.000 1.113 32 L CA 0.422 55.318 54.840 0.092 0.000 0.896 32 L CB -1.105 41.034 42.059 0.133 0.000 1.163 32 L HN 0.290 nan 8.230 nan 0.000 0.497 33 Q N 0.795 120.624 119.800 0.049 0.000 2.262 33 Q HA 0.202 4.538 4.340 -0.006 0.000 0.298 33 Q C 1.276 177.320 176.000 0.073 0.000 1.083 33 Q CA 1.105 56.935 55.803 0.046 0.000 0.962 33 Q CB 0.275 29.026 28.738 0.022 0.000 1.104 33 Q HN 0.526 nan 8.270 nan 0.000 0.376 34 G N 3.265 112.131 108.800 0.110 0.000 2.189 34 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.267 34 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.267 34 G C -0.187 174.838 174.900 0.209 0.000 0.975 34 G CA 0.187 45.411 45.100 0.207 0.000 0.644 34 G HN 0.511 nan 8.290 nan 0.000 0.537 35 K N 0.789 121.275 120.400 0.143 0.000 2.326 35 K HA 0.297 4.614 4.320 -0.006 0.000 0.275 35 K C 0.537 177.217 176.600 0.133 0.000 1.018 35 K CA 0.056 56.405 56.287 0.103 0.000 0.962 35 K CB 0.787 33.337 32.500 0.084 0.000 0.953 35 K HN 0.374 nan 8.250 nan 0.000 0.475 36 K N 1.810 122.250 120.400 0.068 0.000 2.262 36 K HA 0.314 4.630 4.320 -0.006 0.000 0.282 36 K C -0.493 176.149 176.600 0.070 0.000 1.066 36 K CA -0.479 55.848 56.287 0.067 0.000 0.901 36 K CB 1.018 33.496 32.500 -0.036 0.000 1.089 36 K HN 0.171 nan 8.250 nan 0.000 0.476 37 V N 4.668 124.645 119.914 0.104 0.000 2.789 37 V HA 0.456 4.572 4.120 -0.006 0.000 0.311 37 V C -0.319 175.842 176.094 0.111 0.000 1.073 37 V CA -0.939 61.419 62.300 0.095 0.000 0.921 37 V CB 1.974 33.858 31.823 0.102 0.000 1.009 37 V HN 0.639 nan 8.190 nan 0.000 0.426 38 I N 3.541 124.177 120.570 0.109 0.000 2.404 38 I HA 0.574 4.741 4.170 -0.006 0.000 0.293 38 I C -0.906 175.291 176.117 0.133 0.000 0.992 38 I CA -0.813 60.583 61.300 0.160 0.000 1.149 38 I CB 2.043 40.166 38.000 0.204 0.000 1.315 38 I HN 0.272 nan 8.210 nan 0.000 0.446 39 V N 4.638 124.641 119.914 0.148 0.000 2.483 39 V HA 0.387 4.503 4.120 -0.006 0.000 0.297 39 V C 0.260 176.405 176.094 0.086 0.000 1.027 39 V CA -0.539 61.819 62.300 0.097 0.000 0.855 39 V CB 1.922 33.805 31.823 0.101 0.000 0.995 39 V HN 0.888 nan 8.190 nan 0.000 0.424 40 T N 0.563 115.146 114.554 0.048 0.000 2.923 40 T HA 0.635 4.981 4.350 -0.006 0.000 0.281 40 T C 0.898 175.647 174.700 0.081 0.000 0.995 40 T CA 0.067 62.190 62.100 0.038 0.000 0.985 40 T CB 1.504 70.428 68.868 0.093 0.000 1.114 40 T HN 1.950 nan 8.240 nan 0.000 0.548 41 G N -0.037 108.818 108.800 0.091 0.000 2.395 41 G HA2 0.025 3.982 3.960 -0.006 0.000 0.292 41 G HA3 0.025 3.982 3.960 -0.006 0.000 0.292 41 G C 0.686 175.621 174.900 0.058 0.000 0.953 41 G CA 0.182 45.345 45.100 0.105 0.000 1.207 41 G HN 1.455 nan 8.290 nan 0.000 0.503 42 A N -0.211 122.635 122.820 0.043 0.000 2.252 42 A HA 0.447 4.763 4.320 -0.006 0.000 0.213 42 A C 2.434 180.025 177.584 0.012 0.000 1.188 42 A CA 1.466 53.524 52.037 0.035 0.000 0.863 42 A CB -0.245 18.798 19.000 0.072 0.000 0.893 42 A HN 1.503 nan 8.150 nan 0.000 0.495 43 S N 1.396 117.103 115.700 0.011 0.000 2.354 43 S HA -0.166 4.301 4.470 -0.006 0.000 0.219 43 S C 1.080 175.662 174.600 -0.030 0.000 1.035 43 S CA 1.296 59.492 58.200 -0.007 0.000 1.037 43 S CB -0.531 62.662 63.200 -0.012 0.000 0.956 43 S HN 0.729 nan 8.310 nan 0.000 0.428 44 K N 0.509 120.894 120.400 -0.026 0.000 2.280 44 K HA 0.681 4.997 4.320 -0.006 0.000 0.234 44 K C 0.819 177.391 176.600 -0.046 0.000 1.028 44 K CA -0.684 55.577 56.287 -0.043 0.000 0.882 44 K CB 0.414 32.899 32.500 -0.024 0.000 1.194 44 K HN 0.441 nan 8.250 nan 0.000 0.458 45 G N 0.604 109.371 108.800 -0.055 0.000 2.668 45 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.266 45 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.266 45 G C 0.826 175.696 174.900 -0.050 0.000 1.328 45 G CA 0.240 45.316 45.100 -0.040 0.000 0.911 45 G HN 0.741 nan 8.290 nan 0.000 0.567 46 I N 0.985 121.544 120.570 -0.018 0.000 2.227 46 I HA -0.296 3.870 4.170 -0.006 0.000 0.250 46 I C 3.080 179.186 176.117 -0.020 0.000 1.087 46 I CA 2.233 63.526 61.300 -0.011 0.000 1.352 46 I CB -0.931 37.077 38.000 0.013 0.000 1.043 46 I HN 0.751 nan 8.210 nan 0.000 0.425 47 G N 0.592 109.386 108.800 -0.010 0.000 2.469 47 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.219 47 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.219 47 G C 1.737 176.618 174.900 -0.033 0.000 1.150 47 G CA 1.179 46.278 45.100 -0.001 0.000 0.763 47 G HN 0.346 nan 8.290 nan 0.000 0.561 48 R N 0.137 120.575 120.500 -0.103 0.000 2.064 48 R HA -0.071 4.265 4.340 -0.006 0.000 0.228 48 R C 2.632 178.717 176.300 -0.358 0.000 1.144 48 R CA 1.586 57.532 56.100 -0.257 0.000 0.932 48 R CB -0.254 29.833 30.300 -0.355 0.000 0.833 48 R HN 0.197 nan 8.270 nan 0.000 0.429 49 E N 0.568 120.601 120.200 -0.278 0.000 2.136 49 E HA -0.294 4.052 4.350 -0.006 0.000 0.202 49 E C 1.993 178.670 176.600 0.129 0.000 1.019 49 E CA 1.745 58.070 56.400 -0.126 0.000 0.819 49 E CB -0.352 29.362 29.700 0.023 0.000 0.739 49 E HN 0.515 nan 8.360 nan 0.000 0.458 50 M N -0.026 119.629 119.600 0.092 0.000 2.086 50 M HA -0.159 4.317 4.480 -0.006 0.000 0.261 50 M C 2.398 178.807 176.300 0.182 0.000 1.067 50 M CA 1.629 57.010 55.300 0.135 0.000 1.116 50 M CB -0.389 32.239 32.600 0.046 0.000 1.348 50 M HN 0.128 nan 8.290 nan 0.000 0.407 51 A N -0.087 122.822 122.820 0.149 0.000 1.883 51 A HA -0.203 4.114 4.320 -0.006 0.000 0.217 51 A C 1.824 179.616 177.584 0.347 0.000 1.186 51 A CA 1.542 53.715 52.037 0.226 0.000 0.624 51 A CB -1.121 18.019 19.000 0.234 0.000 0.822 51 A HN 0.435 nan 8.150 nan 0.000 0.444 52 Y N 0.222 120.571 120.300 0.082 0.000 2.114 52 Y HA -0.251 4.295 4.550 -0.006 0.000 0.282 52 Y C 2.653 178.565 175.900 0.020 0.000 1.165 52 Y CA 1.152 59.279 58.100 0.046 0.000 1.148 52 Y CB -1.317 37.130 38.460 -0.021 0.000 0.972 52 Y HN 0.486 nan 8.280 nan 0.000 0.504 53 H N -0.457 118.746 119.070 0.222 0.000 2.319 53 H HA -0.152 4.400 4.556 -0.006 0.000 0.299 53 H C 2.470 177.872 175.328 0.122 0.000 1.092 53 H CA 1.761 57.894 56.048 0.141 0.000 1.302 53 H CB -0.533 29.286 29.762 0.094 0.000 1.373 53 H HN 0.295 nan 8.280 nan 0.000 0.497 54 L N 0.177 121.553 121.223 0.255 0.000 2.079 54 L HA -0.185 4.152 4.340 -0.006 0.000 0.210 54 L C 2.902 179.845 176.870 0.123 0.000 1.081 54 L CA 0.979 55.923 54.840 0.173 0.000 0.752 54 L CB -0.531 41.620 42.059 0.154 0.000 0.896 54 L HN 0.235 nan 8.230 nan 0.000 0.433 55 A N -0.470 122.421 122.820 0.117 0.000 1.969 55 A HA -0.207 4.109 4.320 -0.006 0.000 0.218 55 A C 2.245 179.838 177.584 0.015 0.000 1.169 55 A CA 1.303 53.368 52.037 0.047 0.000 0.635 55 A CB -0.328 18.687 19.000 0.026 0.000 0.810 55 A HN 0.250 nan 8.150 nan 0.000 0.445 56 K N -1.037 119.387 120.400 0.039 0.000 2.551 56 K HA 0.193 4.509 4.320 -0.006 0.000 0.192 56 K C 0.657 177.283 176.600 0.043 0.000 1.027 56 K CA 0.323 56.624 56.287 0.022 0.000 1.059 56 K CB -0.140 32.375 32.500 0.026 0.000 0.831 56 K HN 0.562 nan 8.250 nan 0.000 0.508 57 M N -1.592 118.041 119.600 0.056 0.000 2.300 57 M HA 0.167 4.644 4.480 -0.006 0.000 0.313 57 M C 0.615 176.933 176.300 0.030 0.000 0.988 57 M CA 0.110 55.443 55.300 0.056 0.000 1.012 57 M CB 1.579 34.239 32.600 0.100 0.000 1.586 57 M HN 0.159 nan 8.290 nan 0.000 0.562 58 G N 2.068 110.873 108.800 0.008 0.000 2.221 58 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.265 58 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.265 58 G C 0.079 174.961 174.900 -0.031 0.000 1.041 58 G CA 0.241 45.325 45.100 -0.027 0.000 0.807 58 G HN 0.665 nan 8.290 nan 0.000 0.502 59 A N -0.182 122.642 122.820 0.007 0.000 2.257 59 A HA 0.738 5.055 4.320 -0.006 0.000 0.289 59 A C 0.387 177.964 177.584 -0.011 0.000 1.095 59 A CA -0.547 51.523 52.037 0.054 0.000 0.836 59 A CB 0.489 19.549 19.000 0.101 0.000 1.111 59 A HN 0.502 nan 8.150 nan 0.000 0.497 60 H N -0.157 118.947 119.070 0.057 0.000 2.527 60 H HA 0.435 4.987 4.556 -0.006 0.000 0.321 60 H C -0.539 174.841 175.328 0.087 0.000 1.087 60 H CA 0.057 56.148 56.048 0.071 0.000 1.337 60 H CB 1.193 30.992 29.762 0.062 0.000 1.440 60 H HN 0.553 nan 8.280 nan 0.000 0.490 61 V N 1.070 121.101 119.914 0.195 0.000 2.577 61 V HA 0.426 4.542 4.120 -0.006 0.000 0.303 61 V C -0.548 175.672 176.094 0.211 0.000 1.042 61 V CA -0.844 61.563 62.300 0.179 0.000 0.872 61 V CB 1.578 33.492 31.823 0.151 0.000 0.998 61 V HN 0.386 nan 8.190 nan 0.000 0.423 62 V N 6.011 126.047 119.914 0.203 0.000 2.334 62 V HA 0.580 4.696 4.120 -0.006 0.000 0.281 62 V C 0.248 176.531 176.094 0.316 0.000 1.016 62 V CA -0.271 62.171 62.300 0.237 0.000 0.832 62 V CB 1.424 33.312 31.823 0.109 0.000 0.999 62 V HN 1.107 nan 8.190 nan 0.000 0.439 63 V N 2.118 122.223 119.914 0.317 0.000 2.483 63 V HA 0.845 4.961 4.120 -0.006 0.000 0.295 63 V C -0.172 176.098 176.094 0.294 0.000 1.035 63 V CA -0.014 62.450 62.300 0.274 0.000 0.896 63 V CB 1.659 33.612 31.823 0.217 0.000 0.986 63 V HN 0.733 nan 8.190 nan 0.000 0.447 64 T N 2.930 117.572 114.554 0.147 0.000 2.930 64 T HA 0.967 5.313 4.350 -0.006 0.000 0.290 64 T C -0.231 174.466 174.700 -0.003 0.000 1.052 64 T CA 0.375 62.495 62.100 0.033 0.000 1.017 64 T CB 1.657 70.288 68.868 -0.396 0.000 1.137 64 T HN 1.973 nan 8.240 nan 0.000 0.511 65 A N 1.738 124.557 122.820 -0.002 0.000 2.462 65 A HA 0.539 4.856 4.320 -0.006 0.000 0.299 65 A C 0.278 177.839 177.584 -0.039 0.000 1.047 65 A CA -0.465 51.557 52.037 -0.023 0.000 0.581 65 A CB 0.209 19.209 19.000 -0.001 0.000 1.466 65 A HN 0.728 nan 8.150 nan 0.000 0.616 66 R N 0.009 120.479 120.500 -0.051 0.000 2.103 66 R HA 0.184 4.521 4.340 -0.006 0.000 0.212 66 R C 0.972 177.238 176.300 -0.056 0.000 1.107 66 R CA 1.002 57.057 56.100 -0.075 0.000 1.025 66 R CB -0.118 30.140 30.300 -0.070 0.000 0.929 66 R HN 0.620 nan 8.270 nan 0.000 0.456 67 S N 2.548 118.219 115.700 -0.049 0.000 2.519 67 S HA -0.001 4.465 4.470 -0.006 0.000 0.320 67 S C 1.188 175.725 174.600 -0.105 0.000 1.179 67 S CA -0.276 57.888 58.200 -0.060 0.000 1.173 67 S CB 0.253 63.424 63.200 -0.049 0.000 1.224 67 S HN 0.256 nan 8.310 nan 0.000 0.542 68 K N 3.409 123.736 120.400 -0.120 0.000 2.209 68 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 68 K C 1.122 177.534 176.600 -0.314 0.000 1.048 68 K CA 1.221 57.350 56.287 -0.264 0.000 0.940 68 K CB -0.131 32.293 32.500 -0.127 0.000 0.729 68 K HN 0.446 nan 8.250 nan 0.000 0.451 69 E N 1.535 121.638 120.200 -0.161 0.000 2.001 69 E HA -0.151 4.195 4.350 -0.006 0.000 0.195 69 E C 2.273 178.799 176.600 -0.122 0.000 1.002 69 E CA 2.573 58.902 56.400 -0.119 0.000 0.819 69 E CB -0.792 28.869 29.700 -0.064 0.000 0.769 69 E HN 0.589 nan 8.360 nan 0.000 0.454 70 T N -0.373 114.125 114.554 -0.092 0.000 2.867 70 T HA -0.081 4.265 4.350 -0.006 0.000 0.268 70 T C 2.026 176.684 174.700 -0.070 0.000 1.057 70 T CA 0.775 62.839 62.100 -0.061 0.000 1.136 70 T CB -0.394 68.450 68.868 -0.041 0.000 0.874 70 T HN -0.004 nan 8.240 nan 0.000 0.466 71 L N 0.526 121.671 121.223 -0.131 0.000 2.046 71 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 71 L C 3.180 179.955 176.870 -0.157 0.000 1.077 71 L CA 1.659 56.419 54.840 -0.132 0.000 0.747 71 L CB -0.513 41.424 42.059 -0.204 0.000 0.896 71 L HN 0.338 nan 8.230 nan 0.000 0.432 72 Q N 0.054 119.667 119.800 -0.311 0.000 2.050 72 Q HA -0.265 4.071 4.340 -0.006 0.000 0.202 72 Q C 2.134 178.129 176.000 -0.008 0.000 0.980 72 Q CA 1.749 57.448 55.803 -0.173 0.000 0.840 72 Q CB 0.125 28.750 28.738 -0.187 0.000 0.898 72 Q HN 0.200 nan 8.270 nan 0.000 0.424 73 K N -0.735 119.660 120.400 -0.009 0.000 2.113 73 K HA -0.165 4.152 4.320 -0.006 0.000 0.208 73 K C 1.821 178.485 176.600 0.107 0.000 1.047 73 K CA 1.511 57.825 56.287 0.045 0.000 0.928 73 K CB -0.207 32.313 32.500 0.034 0.000 0.716 73 K HN 0.103 nan 8.250 nan 0.000 0.446 74 V N -0.168 119.819 119.914 0.122 0.000 2.307 74 V HA -0.214 3.902 4.120 -0.006 0.000 0.245 74 V C 2.126 178.339 176.094 0.198 0.000 1.045 74 V CA 1.487 63.925 62.300 0.229 0.000 1.024 74 V CB -0.541 31.405 31.823 0.205 0.000 0.651 74 V HN 0.045 nan 8.190 nan 0.000 0.449 75 V N 0.256 120.260 119.914 0.151 0.000 2.282 75 V HA -0.303 3.813 4.120 -0.006 0.000 0.249 75 V C 2.763 178.897 176.094 0.067 0.000 1.057 75 V CA 2.591 64.968 62.300 0.129 0.000 1.032 75 V CB -0.825 31.110 31.823 0.186 0.000 0.645 75 V HN 0.645 nan 8.190 nan 0.000 0.447 76 S N -1.155 114.584 115.700 0.066 0.000 2.356 76 S HA -0.275 4.191 4.470 -0.006 0.000 0.223 76 S C 2.148 176.744 174.600 -0.007 0.000 1.032 76 S CA 1.595 59.810 58.200 0.025 0.000 1.005 76 S CB -0.570 62.651 63.200 0.034 0.000 0.867 76 S HN 0.767 nan 8.310 nan 0.000 0.449 77 H N -0.115 118.908 119.070 -0.078 0.000 2.521 77 H HA -0.022 4.530 4.556 -0.006 0.000 0.286 77 H C 1.950 177.122 175.328 -0.261 0.000 1.034 77 H CA 1.463 57.396 56.048 -0.191 0.000 1.278 77 H CB -0.356 29.237 29.762 -0.280 0.000 1.386 77 H HN 0.508 nan 8.280 nan 0.000 0.567 78 C N 0.050 119.300 119.300 -0.084 0.000 2.492 78 C HA 0.010 4.466 4.460 -0.006 0.000 0.279 78 C C 2.991 177.908 174.990 -0.121 0.000 1.335 78 C CA -0.001 58.964 59.018 -0.088 0.000 1.734 78 C CB -0.818 26.938 27.740 0.026 0.000 2.027 78 C HN 0.450 nan 8.230 nan 0.000 0.496 79 L N 0.950 122.108 121.223 -0.108 0.000 1.989 79 L HA -0.206 4.131 4.340 -0.006 0.000 0.211 79 L C 2.640 179.420 176.870 -0.149 0.000 1.071 79 L CA 1.941 56.713 54.840 -0.114 0.000 0.749 79 L CB -0.949 41.054 42.059 -0.093 0.000 0.890 79 L HN 0.424 nan 8.230 nan 0.000 0.431 80 E N 0.791 120.871 120.200 -0.201 0.000 2.065 80 E HA -0.270 4.076 4.350 -0.006 0.000 0.201 80 E C 2.293 178.727 176.600 -0.278 0.000 1.016 80 E CA 1.603 57.847 56.400 -0.260 0.000 0.818 80 E CB -0.181 29.286 29.700 -0.388 0.000 0.749 80 E HN 0.418 nan 8.360 nan 0.000 0.453 81 L N -0.765 120.247 121.223 -0.352 0.000 2.265 81 L HA -0.051 4.285 4.340 -0.006 0.000 0.215 81 L C 1.240 178.023 176.870 -0.145 0.000 1.117 81 L CA 0.739 55.426 54.840 -0.255 0.000 0.782 81 L CB -0.172 41.738 42.059 -0.249 0.000 0.914 81 L HN 0.509 nan 8.230 nan 0.000 0.441 82 G N -0.083 108.639 108.800 -0.131 0.000 2.580 82 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.204 82 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.204 82 G C -0.103 174.748 174.900 -0.082 0.000 1.107 82 G CA -0.313 44.730 45.100 -0.095 0.000 0.881 82 G HN 0.428 nan 8.290 nan 0.000 0.497 83 A N 0.109 122.874 122.820 -0.092 0.000 2.301 83 A HA 0.963 5.280 4.320 -0.006 0.000 0.312 83 A C 1.603 179.089 177.584 -0.164 0.000 1.182 83 A CA 0.603 52.580 52.037 -0.100 0.000 0.826 83 A CB 0.952 19.910 19.000 -0.069 0.000 1.134 83 A HN 1.942 nan 8.150 nan 0.000 0.501 84 A N 2.221 124.888 122.820 -0.255 0.000 1.896 84 A HA 0.066 4.382 4.320 -0.006 0.000 0.220 84 A C 1.398 178.729 177.584 -0.422 0.000 1.206 84 A CA 2.435 54.215 52.037 -0.429 0.000 0.647 84 A CB -0.768 17.733 19.000 -0.833 0.000 0.828 84 A HN 2.109 nan 8.150 nan 0.000 0.455 85 S N -3.835 111.609 115.700 -0.426 0.000 2.638 85 S HA 0.763 5.229 4.470 -0.006 0.000 0.274 85 S C -0.787 173.768 174.600 -0.074 0.000 1.157 85 S CA -0.098 58.023 58.200 -0.133 0.000 0.826 85 S CB 1.513 64.814 63.200 0.168 0.000 1.139 85 S HN 1.835 nan 8.310 nan 0.000 0.474 86 A N 1.381 124.071 122.820 -0.217 0.000 2.488 86 A HA 0.800 5.117 4.320 -0.006 0.000 0.295 86 A C -1.247 176.056 177.584 -0.469 0.000 1.045 86 A CA -0.653 51.291 52.037 -0.154 0.000 0.703 86 A CB 1.011 19.964 19.000 -0.079 0.000 1.271 86 A HN 0.925 nan 8.150 nan 0.000 0.400 87 H N 0.522 119.652 119.070 0.101 0.000 3.037 87 H HA 0.516 5.068 4.556 -0.006 0.000 0.355 87 H C -1.416 174.010 175.328 0.163 0.000 1.263 87 H CA -0.239 55.853 56.048 0.074 0.000 1.129 87 H CB 1.975 31.732 29.762 -0.009 0.000 1.861 87 H HN 0.846 nan 8.280 nan 0.000 0.546 88 Y N -0.310 120.132 120.300 0.236 0.000 2.650 88 Y HA 0.802 5.348 4.550 -0.006 0.000 0.331 88 Y C -0.893 175.166 175.900 0.264 0.000 1.082 88 Y CA -1.302 56.933 58.100 0.224 0.000 1.171 88 Y CB 1.513 40.068 38.460 0.158 0.000 1.326 88 Y HN 0.444 nan 8.280 nan 0.000 0.513 89 I N 1.834 122.735 120.570 0.552 0.000 2.654 89 I HA 0.420 4.586 4.170 -0.006 0.000 0.282 89 I C -0.779 175.651 176.117 0.521 0.000 1.258 89 I CA -1.007 60.589 61.300 0.494 0.000 1.088 89 I CB 1.464 39.813 38.000 0.582 0.000 1.316 89 I HN 0.983 nan 8.210 nan 0.000 0.448 90 A N 4.234 127.317 122.820 0.439 0.000 2.386 90 A HA 0.894 5.210 4.320 -0.006 0.000 0.248 90 A C 0.496 178.029 177.584 -0.085 0.000 1.082 90 A CA 0.600 52.744 52.037 0.179 0.000 0.789 90 A CB 0.667 19.746 19.000 0.131 0.000 1.025 90 A HN 1.078 nan 8.150 nan 0.000 0.490 91 G N -1.151 107.415 108.800 -0.390 0.000 2.321 91 G HA2 0.482 4.438 3.960 -0.006 0.000 0.298 91 G HA3 0.482 4.438 3.960 -0.006 0.000 0.298 91 G C -0.768 173.723 174.900 -0.682 0.000 1.385 91 G CA 0.109 44.521 45.100 -1.147 0.000 0.856 91 G HN 1.267 nan 8.290 nan 0.000 0.584 92 T N 0.791 114.971 114.554 -0.623 0.000 2.786 92 T HA 0.444 4.791 4.350 -0.006 0.000 0.283 92 T C 1.496 176.171 174.700 -0.041 0.000 0.992 92 T CA -0.602 61.362 62.100 -0.226 0.000 0.954 92 T CB 0.711 69.500 68.868 -0.132 0.000 0.934 92 T HN 0.398 nan 8.240 nan 0.000 0.440 93 M N 3.044 122.643 119.600 -0.002 0.000 2.706 93 M HA 0.028 4.504 4.480 -0.006 0.000 0.251 93 M C 1.669 178.021 176.300 0.086 0.000 1.070 93 M CA 0.783 56.108 55.300 0.043 0.000 1.073 93 M CB -0.932 31.517 32.600 -0.251 0.000 1.449 93 M HN 0.760 nan 8.290 nan 0.000 0.531 94 E N 0.523 120.757 120.200 0.058 0.000 2.418 94 E HA -0.127 4.219 4.350 -0.006 0.000 0.197 94 E C -0.079 176.558 176.600 0.061 0.000 1.026 94 E CA 0.314 56.746 56.400 0.053 0.000 0.862 94 E CB 0.322 30.041 29.700 0.031 0.000 0.799 94 E HN 0.248 nan 8.360 nan 0.000 0.518 95 D N -0.321 120.134 120.400 0.093 0.000 2.440 95 D HA 0.058 4.695 4.640 -0.006 0.000 0.239 95 D C 0.910 177.303 176.300 0.154 0.000 1.084 95 D CA -0.325 53.744 54.000 0.115 0.000 0.843 95 D CB 1.010 41.877 40.800 0.113 0.000 1.097 95 D HN -0.134 nan 8.370 nan 0.000 0.531 96 M N 1.935 121.592 119.600 0.095 0.000 2.099 96 M HA -0.097 4.379 4.480 -0.006 0.000 0.262 96 M C 1.840 178.183 176.300 0.070 0.000 1.067 96 M CA 1.173 56.514 55.300 0.068 0.000 1.124 96 M CB -1.374 31.247 32.600 0.035 0.000 1.353 96 M HN 0.386 nan 8.290 nan 0.000 0.410 97 T N 1.376 115.979 114.554 0.081 0.000 2.592 97 T HA -0.226 4.120 4.350 -0.006 0.000 0.267 97 T C 1.543 176.307 174.700 0.108 0.000 1.060 97 T CA 2.095 64.243 62.100 0.080 0.000 1.167 97 T CB -0.656 68.263 68.868 0.086 0.000 0.863 97 T HN 0.351 nan 8.240 nan 0.000 0.431 98 F N 2.436 122.405 119.950 0.032 0.000 2.025 98 F HA -0.145 4.378 4.527 -0.006 0.000 0.297 98 F C 2.518 178.362 175.800 0.073 0.000 1.132 98 F CA 1.446 59.474 58.000 0.047 0.000 1.191 98 F CB -1.157 37.859 39.000 0.026 0.000 0.963 98 F HN 0.170 nan 8.300 nan 0.000 0.481 99 A N -0.065 122.655 122.820 -0.167 0.000 1.940 99 A HA -0.375 3.941 4.320 -0.006 0.000 0.221 99 A C 2.277 179.759 177.584 -0.170 0.000 1.190 99 A CA 2.347 54.230 52.037 -0.257 0.000 0.647 99 A CB -1.376 17.603 19.000 -0.035 0.000 0.821 99 A HN 0.716 nan 8.150 nan 0.000 0.457 100 E N -0.790 119.359 120.200 -0.085 0.000 2.051 100 E HA -0.245 4.101 4.350 -0.006 0.000 0.192 100 E C 2.088 178.647 176.600 -0.067 0.000 0.991 100 E CA 1.451 57.824 56.400 -0.045 0.000 0.799 100 E CB -0.141 29.550 29.700 -0.015 0.000 0.748 100 E HN 0.785 nan 8.360 nan 0.000 0.449 101 Q N -0.775 118.970 119.800 -0.092 0.000 2.389 101 Q HA -0.029 4.307 4.340 -0.006 0.000 0.204 101 Q C 1.664 177.579 176.000 -0.142 0.000 0.944 101 Q CA 0.397 56.148 55.803 -0.086 0.000 0.908 101 Q CB -0.008 28.714 28.738 -0.027 0.000 1.002 101 Q HN 0.324 nan 8.270 nan 0.000 0.493 102 F N 0.192 119.887 119.950 -0.424 0.000 2.171 102 F HA -0.210 4.313 4.527 -0.006 0.000 0.300 102 F C 1.634 177.299 175.800 -0.226 0.000 1.090 102 F CA 1.054 58.798 58.000 -0.426 0.000 1.293 102 F CB -0.029 38.534 39.000 -0.727 0.000 1.013 102 F HN -0.182 nan 8.300 nan 0.000 0.486 103 V N 0.707 120.515 119.914 -0.177 0.000 2.244 103 V HA -0.239 3.878 4.120 -0.006 0.000 0.244 103 V C 2.805 178.760 176.094 -0.232 0.000 1.042 103 V CA 1.739 63.929 62.300 -0.184 0.000 1.006 103 V CB -1.625 30.182 31.823 -0.026 0.000 0.641 103 V HN 0.466 nan 8.190 nan 0.000 0.446 104 A N -0.208 122.515 122.820 -0.161 0.000 1.859 104 A HA -0.380 3.936 4.320 -0.006 0.000 0.217 104 A C 2.288 179.761 177.584 -0.185 0.000 1.198 104 A CA 2.585 54.538 52.037 -0.141 0.000 0.629 104 A CB -0.887 18.055 19.000 -0.097 0.000 0.830 104 A HN 0.630 nan 8.150 nan 0.000 0.446 105 Q N -0.715 118.960 119.800 -0.208 0.000 2.248 105 Q HA -0.164 4.173 4.340 -0.006 0.000 0.208 105 Q C 1.888 177.700 176.000 -0.313 0.000 0.984 105 Q CA 1.881 57.550 55.803 -0.224 0.000 0.875 105 Q CB -0.313 28.312 28.738 -0.189 0.000 0.910 105 Q HN 0.632 nan 8.270 nan 0.000 0.433 106 A N -0.411 122.135 122.820 -0.457 0.000 2.030 106 A HA 0.160 4.476 4.320 -0.006 0.000 0.215 106 A C 2.118 179.529 177.584 -0.289 0.000 1.164 106 A CA 0.739 52.492 52.037 -0.473 0.000 0.697 106 A CB -0.482 18.036 19.000 -0.804 0.000 0.827 106 A HN 0.548 nan 8.150 nan 0.000 0.457 107 G N 0.118 108.776 108.800 -0.237 0.000 2.402 107 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.216 107 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.216 107 G C 1.640 176.453 174.900 -0.146 0.000 1.162 107 G CA 0.933 45.938 45.100 -0.159 0.000 0.777 107 G HN 0.502 nan 8.290 nan 0.000 0.539 108 K N -0.218 120.090 120.400 -0.153 0.000 2.097 108 K HA 0.116 4.432 4.320 -0.006 0.000 0.205 108 K C 2.397 178.905 176.600 -0.154 0.000 1.050 108 K CA 0.543 56.749 56.287 -0.134 0.000 0.938 108 K CB -0.234 32.193 32.500 -0.122 0.000 0.718 108 K HN 0.248 nan 8.250 nan 0.000 0.442 109 L N 0.188 121.288 121.223 -0.205 0.000 2.362 109 L HA -0.063 4.273 4.340 -0.006 0.000 0.219 109 L C 2.007 178.742 176.870 -0.224 0.000 1.134 109 L CA 0.879 55.559 54.840 -0.268 0.000 0.807 109 L CB 0.001 41.823 42.059 -0.396 0.000 0.927 109 L HN 0.208 nan 8.230 nan 0.000 0.447 110 M N -1.607 117.894 119.600 -0.165 0.000 2.306 110 M HA 0.266 4.742 4.480 -0.006 0.000 0.292 110 M C 0.969 177.179 176.300 -0.150 0.000 1.018 110 M CA 0.225 55.446 55.300 -0.132 0.000 1.007 110 M CB 1.019 33.560 32.600 -0.099 0.000 1.510 110 M HN 0.190 nan 8.290 nan 0.000 0.537 111 G N 2.213 110.936 108.800 -0.127 0.000 2.338 111 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.296 111 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.296 111 G C 0.345 175.183 174.900 -0.105 0.000 1.040 111 G CA 0.366 45.401 45.100 -0.109 0.000 1.004 111 G HN 0.857 nan 8.290 nan 0.000 0.509 112 G N -1.699 107.041 108.800 -0.100 0.000 2.331 112 G HA2 0.477 4.433 3.960 -0.006 0.000 0.479 112 G HA3 0.477 4.433 3.960 -0.006 0.000 0.479 112 G C -1.054 173.800 174.900 -0.078 0.000 1.262 112 G CA -0.183 44.867 45.100 -0.083 0.000 1.029 112 G HN 1.860 nan 8.290 nan 0.000 0.487 113 L N -0.565 120.625 121.223 -0.056 0.000 2.611 113 L HA 0.684 5.021 4.340 -0.006 0.000 0.260 113 L C -0.497 176.364 176.870 -0.016 0.000 0.924 113 L CA -0.407 54.413 54.840 -0.033 0.000 0.901 113 L CB 1.998 44.039 42.059 -0.029 0.000 1.369 113 L HN 0.635 nan 8.230 nan 0.000 0.415 114 D N 3.737 124.138 120.400 0.002 0.000 2.455 114 D HA 0.219 4.855 4.640 -0.006 0.000 0.228 114 D C -0.109 176.207 176.300 0.027 0.000 1.070 114 D CA 0.563 54.570 54.000 0.012 0.000 0.881 114 D CB 1.034 41.846 40.800 0.018 0.000 1.087 114 D HN 0.428 nan 8.370 nan 0.000 0.498 115 M N 1.553 121.175 119.600 0.037 0.000 2.224 115 M HA 0.266 4.743 4.480 -0.006 0.000 0.281 115 M C -2.126 174.203 176.300 0.049 0.000 1.025 115 M CA -0.778 54.548 55.300 0.043 0.000 0.954 115 M CB 2.478 35.106 32.600 0.047 0.000 1.639 115 M HN -0.201 nan 8.290 nan 0.000 0.461 116 L N 7.073 128.326 121.223 0.049 0.000 2.262 116 L HA 0.587 4.923 4.340 -0.006 0.000 0.288 116 L C -1.451 175.431 176.870 0.020 0.000 1.035 116 L CA 0.047 54.916 54.840 0.050 0.000 0.820 116 L CB 0.811 42.909 42.059 0.065 0.000 1.204 116 L HN 0.672 nan 8.230 nan 0.000 0.424 117 I N 6.761 127.336 120.570 0.008 0.000 2.330 117 I HA 0.254 4.421 4.170 -0.006 0.000 0.286 117 I C -0.555 175.498 176.117 -0.106 0.000 1.025 117 I CA -0.459 60.819 61.300 -0.037 0.000 1.197 117 I CB 0.832 38.827 38.000 -0.010 0.000 1.358 117 I HN 0.444 nan 8.210 nan 0.000 0.467 118 L N 6.703 127.784 121.223 -0.237 0.000 2.290 118 L HA 0.354 4.690 4.340 -0.006 0.000 0.284 118 L C 0.964 177.588 176.870 -0.412 0.000 1.078 118 L CA 0.020 54.517 54.840 -0.571 0.000 0.815 118 L CB 0.598 42.009 42.059 -1.079 0.000 1.162 118 L HN 0.699 nan 8.230 nan 0.000 0.435 119 N N 1.205 119.727 118.700 -0.297 0.000 2.011 119 N HA -0.080 4.657 4.740 -0.006 0.000 0.254 119 N C 0.264 175.802 175.510 0.046 0.000 1.205 119 N CA -0.217 52.812 53.050 -0.035 0.000 0.783 119 N CB 0.419 38.904 38.487 -0.004 0.000 1.472 119 N HN 0.822 nan 8.380 nan 0.000 0.524 120 H N 1.900 121.020 119.070 0.084 0.000 2.948 120 H HA 0.427 4.979 4.556 -0.006 0.000 0.351 120 H C 0.660 176.111 175.328 0.205 0.000 1.079 120 H CA 0.183 56.304 56.048 0.121 0.000 1.407 120 H CB 0.360 30.168 29.762 0.076 0.000 1.373 120 H HN 0.227 nan 8.280 nan 0.000 0.605 121 I N -1.200 119.479 120.570 0.181 0.000 2.865 121 I HA 0.434 4.600 4.170 -0.006 0.000 0.302 121 I C -0.194 176.026 176.117 0.171 0.000 1.140 121 I CA -1.283 60.094 61.300 0.130 0.000 1.021 121 I CB 2.417 40.489 38.000 0.121 0.000 1.233 121 I HN 0.657 nan 8.210 nan 0.000 0.427 122 T N 2.296 116.936 114.554 0.144 0.000 2.898 122 T HA 0.165 4.512 4.350 -0.006 0.000 0.301 122 T C 0.283 175.083 174.700 0.166 0.000 1.049 122 T CA -0.175 62.008 62.100 0.139 0.000 1.095 122 T CB -0.035 68.891 68.868 0.096 0.000 0.976 122 T HN 0.651 nan 8.240 nan 0.000 0.539 123 N N 3.040 121.830 118.700 0.150 0.000 2.356 123 N HA 0.119 4.856 4.740 -0.006 0.000 0.252 123 N C -0.143 175.491 175.510 0.206 0.000 1.241 123 N CA 0.511 53.646 53.050 0.141 0.000 0.861 123 N CB 0.370 38.917 38.487 0.101 0.000 1.075 123 N HN 0.656 nan 8.380 nan 0.000 0.461 124 T N -1.473 113.172 114.554 0.151 0.000 2.816 124 T HA 0.718 5.064 4.350 -0.006 0.000 0.299 124 T C -0.536 174.175 174.700 0.017 0.000 1.230 124 T CA -0.967 61.215 62.100 0.136 0.000 1.007 124 T CB 1.579 70.600 68.868 0.254 0.000 1.289 124 T HN 0.484 nan 8.240 nan 0.000 0.508 125 S N -0.044 115.636 115.700 -0.034 0.000 2.579 125 S HA 0.669 5.135 4.470 -0.006 0.000 0.272 125 S C -1.143 173.428 174.600 -0.047 0.000 1.141 125 S CA -1.176 56.996 58.200 -0.047 0.000 0.843 125 S CB 0.695 63.864 63.200 -0.052 0.000 1.122 125 S HN 0.727 nan 8.310 nan 0.000 0.468 126 L N 2.148 123.343 121.223 -0.048 0.000 2.477 126 L HA 0.403 4.740 4.340 -0.006 0.000 0.272 126 L C 0.187 177.048 176.870 -0.015 0.000 1.157 126 L CA 0.178 54.998 54.840 -0.034 0.000 0.889 126 L CB -0.482 41.553 42.059 -0.041 0.000 1.158 126 L HN 0.769 nan 8.230 nan 0.000 0.473 127 N N 2.346 121.053 118.700 0.012 0.000 2.636 127 N HA 0.396 5.132 4.740 -0.006 0.000 0.261 127 N C -1.185 174.366 175.510 0.069 0.000 1.195 127 N CA -0.884 52.179 53.050 0.022 0.000 0.902 127 N CB 1.854 40.339 38.487 -0.003 0.000 1.627 127 N HN 0.344 nan 8.380 nan 0.000 0.491 128 L N 1.794 123.058 121.223 0.067 0.000 2.483 128 L HA 0.186 4.522 4.340 -0.006 0.000 0.276 128 L C -0.144 176.821 176.870 0.158 0.000 1.213 128 L CA 0.238 55.145 54.840 0.112 0.000 0.843 128 L CB 0.129 42.241 42.059 0.088 0.000 1.107 128 L HN 0.482 nan 8.230 nan 0.000 0.487 129 F N 2.645 122.634 119.950 0.065 0.000 2.424 129 F HA 0.264 4.787 4.527 -0.006 0.000 0.356 129 F C -0.112 175.748 175.800 0.100 0.000 1.110 129 F CA -0.195 57.849 58.000 0.073 0.000 1.161 129 F CB 0.241 39.271 39.000 0.050 0.000 1.115 129 F HN 0.372 nan 8.300 nan 0.000 0.507 130 H N 6.519 125.204 119.070 -0.641 0.000 3.092 130 H HA 0.195 4.747 4.556 -0.006 0.000 0.308 130 H C -0.472 174.428 175.328 -0.714 0.000 1.047 130 H CA -0.489 55.236 56.048 -0.538 0.000 1.466 130 H CB 0.489 30.118 29.762 -0.221 0.000 1.597 130 H HN 0.760 nan 8.280 nan 0.000 0.512 131 D N 2.447 122.292 120.400 -0.925 0.000 2.713 131 D HA -0.266 4.371 4.640 -0.006 0.000 0.231 131 D C -0.314 175.774 176.300 -0.354 0.000 1.173 131 D CA 0.498 54.208 54.000 -0.483 0.000 0.628 131 D CB -0.694 39.992 40.800 -0.191 0.000 1.033 131 D HN 0.522 nan 8.370 nan 0.000 0.419 132 D N 0.126 120.169 120.400 -0.595 0.000 3.134 132 D HA 0.185 4.821 4.640 -0.006 0.000 0.248 132 D C 1.750 178.178 176.300 0.213 0.000 1.273 132 D CA -0.540 53.406 54.000 -0.090 0.000 0.904 132 D CB -0.492 40.290 40.800 -0.031 0.000 1.089 132 D HN 0.437 nan 8.370 nan 0.000 0.478 133 I N 0.054 120.749 120.570 0.209 0.000 2.229 133 I HA -0.377 3.789 4.170 -0.006 0.000 0.250 133 I C 2.140 178.383 176.117 0.211 0.000 1.096 133 I CA 1.265 62.711 61.300 0.245 0.000 1.358 133 I CB -0.327 37.771 38.000 0.164 0.000 1.047 133 I HN 0.348 nan 8.210 nan 0.000 0.422 134 H N -0.073 119.072 119.070 0.126 0.000 2.387 134 H HA -0.257 4.295 4.556 -0.006 0.000 0.299 134 H C 2.354 177.773 175.328 0.153 0.000 1.099 134 H CA 2.156 58.271 56.048 0.113 0.000 1.315 134 H CB -0.218 29.598 29.762 0.089 0.000 1.380 134 H HN 0.402 nan 8.280 nan 0.000 0.513 135 H N -0.380 118.714 119.070 0.040 0.000 2.395 135 H HA -0.059 4.493 4.556 -0.006 0.000 0.299 135 H C 2.098 177.434 175.328 0.013 0.000 1.070 135 H CA 1.341 57.390 56.048 0.001 0.000 1.356 135 H CB 0.279 30.116 29.762 0.125 0.000 1.401 135 H HN 0.335 nan 8.280 nan 0.000 0.524 136 V N 1.202 121.148 119.914 0.053 0.000 2.343 136 V HA -0.238 3.879 4.120 -0.006 0.000 0.247 136 V C 2.758 178.796 176.094 -0.094 0.000 1.051 136 V CA 2.017 64.297 62.300 -0.033 0.000 1.036 136 V CB -0.624 31.228 31.823 0.049 0.000 0.654 136 V HN 0.348 nan 8.190 nan 0.000 0.451 137 R N 0.261 120.716 120.500 -0.076 0.000 2.062 137 R HA -0.193 4.144 4.340 -0.006 0.000 0.231 137 R C 2.472 178.697 176.300 -0.125 0.000 1.136 137 R CA 1.981 58.035 56.100 -0.077 0.000 0.948 137 R CB -0.235 30.037 30.300 -0.047 0.000 0.845 137 R HN 0.408 nan 8.270 nan 0.000 0.430 138 K N -0.162 120.106 120.400 -0.221 0.000 2.103 138 K HA -0.107 4.209 4.320 -0.006 0.000 0.207 138 K C 2.089 178.592 176.600 -0.163 0.000 1.048 138 K CA 1.867 58.035 56.287 -0.199 0.000 0.930 138 K CB -0.046 32.291 32.500 -0.271 0.000 0.716 138 K HN 0.056 nan 8.250 nan 0.000 0.444 139 S N 0.278 115.824 115.700 -0.256 0.000 2.356 139 S HA -0.160 4.306 4.470 -0.006 0.000 0.223 139 S C 1.756 176.285 174.600 -0.120 0.000 1.032 139 S CA 1.529 59.591 58.200 -0.230 0.000 1.005 139 S CB -0.205 62.803 63.200 -0.320 0.000 0.867 139 S HN 0.255 nan 8.310 nan 0.000 0.449 140 M N 1.421 120.970 119.600 -0.085 0.000 2.279 140 M HA -0.036 4.440 4.480 -0.006 0.000 0.264 140 M C 1.734 178.069 176.300 0.057 0.000 1.062 140 M CA 1.187 56.494 55.300 0.011 0.000 1.099 140 M CB -0.274 32.335 32.600 0.014 0.000 1.394 140 M HN 0.107 nan 8.290 nan 0.000 0.426 141 E N -0.980 119.220 120.200 0.000 0.000 2.016 141 E HA -0.098 4.248 4.350 -0.006 0.000 0.190 141 E C 2.148 178.765 176.600 0.029 0.000 0.985 141 E CA 1.547 57.951 56.400 0.007 0.000 0.802 141 E CB -0.610 29.089 29.700 -0.002 0.000 0.762 141 E HN 0.347 nan 8.360 nan 0.000 0.448 142 V N 2.237 122.173 119.914 0.036 0.000 2.446 142 V HA -0.134 3.982 4.120 -0.006 0.000 0.244 142 V C 1.729 177.874 176.094 0.084 0.000 1.039 142 V CA 1.372 63.747 62.300 0.124 0.000 1.045 142 V CB -0.440 31.457 31.823 0.124 0.000 0.681 142 V HN 0.136 nan 8.190 nan 0.000 0.459 143 N N -0.473 118.180 118.700 -0.079 0.000 2.300 143 N HA -0.047 4.689 4.740 -0.006 0.000 0.179 143 N C 1.408 176.583 175.510 -0.558 0.000 1.016 143 N CA 1.243 54.097 53.050 -0.327 0.000 0.876 143 N CB -0.132 38.178 38.487 -0.295 0.000 0.979 143 N HN 0.556 nan 8.380 nan 0.000 0.432 144 F N -0.073 119.646 119.950 -0.384 0.000 2.536 144 F HA 0.320 4.843 4.527 -0.006 0.000 0.278 144 F C 1.796 177.521 175.800 -0.126 0.000 0.945 144 F CA -0.116 57.693 58.000 -0.319 0.000 1.244 144 F CB -0.607 38.265 39.000 -0.214 0.000 1.118 144 F HN -0.176 nan 8.300 nan 0.000 0.725 145 L N 0.898 121.867 121.223 -0.423 0.000 2.027 145 L HA -0.125 4.211 4.340 -0.006 0.000 0.206 145 L C 2.885 179.622 176.870 -0.222 0.000 1.074 145 L CA 2.181 56.715 54.840 -0.509 0.000 0.745 145 L CB -0.913 41.018 42.059 -0.214 0.000 0.898 145 L HN 0.434 nan 8.230 nan 0.000 0.433 146 S N -1.351 114.351 115.700 0.002 0.000 2.372 146 S HA -0.324 4.142 4.470 -0.006 0.000 0.227 146 S C 2.097 176.826 174.600 0.214 0.000 1.044 146 S CA 1.681 59.970 58.200 0.149 0.000 1.050 146 S CB -1.151 62.240 63.200 0.319 0.000 0.901 146 S HN 0.427 nan 8.310 nan 0.000 0.447 147 Y N 1.849 122.140 120.300 -0.015 0.000 2.256 147 Y HA -0.027 4.519 4.550 -0.007 0.000 0.288 147 Y C 2.736 178.692 175.900 0.093 0.000 1.155 147 Y CA 0.351 58.485 58.100 0.057 0.000 1.203 147 Y CB -0.943 37.539 38.460 0.036 0.000 0.980 147 Y HN 0.196 nan 8.280 nan 0.000 0.530 148 V N -1.763 118.167 119.914 0.025 0.000 2.488 148 V HA -0.169 3.947 4.120 -0.006 0.000 0.246 148 V C 2.243 178.314 176.094 -0.038 0.000 1.046 148 V CA 1.046 63.276 62.300 -0.116 0.000 1.053 148 V CB -0.713 30.741 31.823 -0.616 0.000 0.679 148 V HN 0.162 nan 8.190 nan 0.000 0.458 149 V N 0.136 120.025 119.914 -0.042 0.000 2.407 149 V HA -0.230 3.887 4.120 -0.006 0.000 0.248 149 V C 2.252 178.365 176.094 0.033 0.000 1.055 149 V CA 1.856 64.151 62.300 -0.009 0.000 1.049 149 V CB -0.457 31.361 31.823 -0.009 0.000 0.662 149 V HN 0.442 nan 8.190 nan 0.000 0.455 150 L N -0.750 120.512 121.223 0.066 0.000 2.023 150 L HA -0.128 4.209 4.340 -0.006 0.000 0.205 150 L C 2.645 179.572 176.870 0.096 0.000 1.073 150 L CA 1.913 56.799 54.840 0.077 0.000 0.745 150 L CB -1.157 40.948 42.059 0.076 0.000 0.900 150 L HN 0.267 nan 8.230 nan 0.000 0.435 151 T N -0.312 114.329 114.554 0.146 0.000 2.665 151 T HA -0.201 4.145 4.350 -0.006 0.000 0.268 151 T C 2.026 176.801 174.700 0.125 0.000 1.035 151 T CA 1.591 63.800 62.100 0.180 0.000 1.151 151 T CB -0.337 68.701 68.868 0.285 0.000 0.862 151 T HN 0.034 nan 8.240 nan 0.000 0.438 152 V N 1.484 121.457 119.914 0.098 0.000 2.282 152 V HA -0.220 3.897 4.120 -0.006 0.000 0.249 152 V C 2.761 178.883 176.094 0.046 0.000 1.057 152 V CA 1.936 64.278 62.300 0.071 0.000 1.032 152 V CB -1.001 30.851 31.823 0.048 0.000 0.645 152 V HN 0.575 nan 8.190 nan 0.000 0.447 153 A N -0.935 121.906 122.820 0.036 0.000 2.119 153 A HA 0.255 4.571 4.320 -0.006 0.000 0.216 153 A C 2.112 179.701 177.584 0.007 0.000 1.152 153 A CA 1.268 53.313 52.037 0.013 0.000 0.708 153 A CB -0.323 18.679 19.000 0.003 0.000 0.805 153 A HN 0.567 nan 8.150 nan 0.000 0.460 154 A N -1.078 121.758 122.820 0.028 0.000 2.275 154 A HA 0.371 4.687 4.320 -0.006 0.000 0.212 154 A C 1.710 179.304 177.584 0.016 0.000 1.201 154 A CA 0.384 52.433 52.037 0.020 0.000 0.843 154 A CB -0.293 18.733 19.000 0.043 0.000 0.873 154 A HN 0.374 nan 8.150 nan 0.000 0.492 155 L N 0.842 122.078 121.223 0.021 0.000 1.994 155 L HA -0.008 4.328 4.340 -0.006 0.000 0.208 155 L C -0.732 176.119 176.870 -0.031 0.000 1.071 155 L CA 2.221 57.062 54.840 0.001 0.000 0.745 155 L CB -1.492 40.575 42.059 0.013 0.000 0.892 155 L HN 0.118 nan 8.230 nan 0.000 0.431 156 P HA -0.226 nan 4.420 nan 0.000 0.214 156 P C 2.110 179.385 177.300 -0.041 0.000 1.169 156 P CA 1.953 65.030 63.100 -0.038 0.000 0.908 156 P CB -0.131 31.550 31.700 -0.032 0.000 0.791 157 M N -1.809 117.768 119.600 -0.037 0.000 2.144 157 M HA -0.178 4.299 4.480 -0.006 0.000 0.260 157 M C 2.150 178.429 176.300 -0.036 0.000 1.067 157 M CA 1.732 57.009 55.300 -0.039 0.000 1.095 157 M CB -0.939 31.635 32.600 -0.042 0.000 1.365 157 M HN -0.079 nan 8.290 nan 0.000 0.406 158 L N -0.415 120.790 121.223 -0.030 0.000 2.141 158 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 158 L C 2.415 179.253 176.870 -0.053 0.000 1.094 158 L CA 1.203 56.026 54.840 -0.029 0.000 0.763 158 L CB -0.428 41.624 42.059 -0.011 0.000 0.908 158 L HN 0.275 nan 8.230 nan 0.000 0.437 159 K N -0.434 119.923 120.400 -0.072 0.000 2.025 159 K HA -0.226 4.091 4.320 -0.006 0.000 0.207 159 K C 2.109 178.673 176.600 -0.061 0.000 1.049 159 K CA 1.172 57.407 56.287 -0.087 0.000 0.933 159 K CB -0.087 32.355 32.500 -0.096 0.000 0.714 159 K HN 0.074 nan 8.250 nan 0.000 0.438 160 Q N 0.822 120.592 119.800 -0.050 0.000 2.173 160 Q HA -0.160 4.176 4.340 -0.006 0.000 0.208 160 Q C 1.300 177.278 176.000 -0.037 0.000 0.989 160 Q CA 2.247 58.025 55.803 -0.042 0.000 0.872 160 Q CB 0.062 28.776 28.738 -0.041 0.000 0.909 160 Q HN 0.310 nan 8.270 nan 0.000 0.420 161 S N -1.480 114.199 115.700 -0.035 0.000 2.593 161 S HA 0.214 4.680 4.470 -0.006 0.000 0.236 161 S C -0.114 174.473 174.600 -0.021 0.000 0.991 161 S CA -0.147 58.037 58.200 -0.027 0.000 0.963 161 S CB 0.148 63.334 63.200 -0.024 0.000 0.865 161 S HN 0.386 nan 8.310 nan 0.000 0.488 162 N N 2.116 120.799 118.700 -0.029 0.000 2.705 162 N HA -0.117 4.619 4.740 -0.006 0.000 0.255 162 N C 0.492 175.995 175.510 -0.012 0.000 1.008 162 N CA 1.003 54.037 53.050 -0.026 0.000 0.742 162 N CB -1.521 36.954 38.487 -0.019 0.000 0.906 162 N HN 0.734 nan 8.380 nan 0.000 0.541 163 G N -1.077 107.717 108.800 -0.011 0.000 2.489 163 G HA2 0.548 4.504 3.960 -0.006 0.000 0.271 163 G HA3 0.548 4.504 3.960 -0.006 0.000 0.271 163 G C -0.263 174.652 174.900 0.025 0.000 1.427 163 G CA -0.099 45.006 45.100 0.008 0.000 1.057 163 G HN 0.239 nan 8.290 nan 0.000 0.532 164 S N -1.256 114.468 115.700 0.040 0.000 2.541 164 S HA 0.538 5.004 4.470 -0.006 0.000 0.280 164 S C -0.828 173.815 174.600 0.072 0.000 1.112 164 S CA -0.307 57.926 58.200 0.055 0.000 0.925 164 S CB 1.564 64.788 63.200 0.040 0.000 1.067 164 S HN 0.433 nan 8.310 nan 0.000 0.479 165 I N 2.375 123.006 120.570 0.101 0.000 2.389 165 I HA 0.468 4.634 4.170 -0.006 0.000 0.288 165 I C -0.911 175.240 176.117 0.057 0.000 0.999 165 I CA -0.776 60.591 61.300 0.111 0.000 1.129 165 I CB 1.729 39.865 38.000 0.225 0.000 1.288 165 I HN 0.222 nan 8.210 nan 0.000 0.444 166 V N 7.346 127.261 119.914 0.001 0.000 2.384 166 V HA 0.380 4.496 4.120 -0.006 0.000 0.287 166 V C -0.152 175.881 176.094 -0.101 0.000 1.020 166 V CA -0.637 61.636 62.300 -0.045 0.000 0.850 166 V CB 2.014 33.809 31.823 -0.046 0.000 0.987 166 V HN 0.390 nan 8.190 nan 0.000 0.436 167 V N 6.060 125.894 119.914 -0.134 0.000 2.357 167 V HA 0.367 4.484 4.120 -0.006 0.000 0.284 167 V C -0.014 176.034 176.094 -0.077 0.000 1.018 167 V CA -0.672 61.530 62.300 -0.163 0.000 0.841 167 V CB 1.864 33.459 31.823 -0.381 0.000 0.991 167 V HN 0.615 nan 8.190 nan 0.000 0.437 168 V N 4.438 124.342 119.914 -0.016 0.000 2.488 168 V HA 0.472 4.589 4.120 -0.006 0.000 0.277 168 V C 0.515 176.611 176.094 0.003 0.000 1.046 168 V CA 0.527 62.828 62.300 0.001 0.000 0.986 168 V CB 1.088 32.923 31.823 0.020 0.000 0.989 168 V HN 0.932 nan 8.190 nan 0.000 0.475 169 S N 3.022 118.721 115.700 -0.001 0.000 2.900 169 S HA 0.836 5.303 4.470 -0.006 0.000 0.320 169 S C -0.422 174.210 174.600 0.053 0.000 1.130 169 S CA -0.428 57.764 58.200 -0.013 0.000 0.863 169 S CB 2.177 65.349 63.200 -0.045 0.000 1.295 169 S HN 0.767 nan 8.310 nan 0.000 0.596 170 S N 0.214 115.955 115.700 0.068 0.000 2.697 170 S HA 0.504 4.970 4.470 -0.006 0.000 0.289 170 S C 0.942 175.616 174.600 0.124 0.000 1.149 170 S CA -0.787 57.493 58.200 0.133 0.000 0.850 170 S CB 0.999 64.350 63.200 0.251 0.000 1.151 170 S HN 0.617 nan 8.310 nan 0.000 0.491 171 L N 1.085 122.394 121.223 0.144 0.000 2.042 171 L HA -0.174 4.163 4.340 -0.006 0.000 0.210 171 L C 2.515 179.578 176.870 0.321 0.000 1.076 171 L CA 1.778 56.738 54.840 0.200 0.000 0.749 171 L CB -0.558 41.635 42.059 0.225 0.000 0.893 171 L HN 0.928 nan 8.230 nan 0.000 0.432 172 A N -0.501 122.530 122.820 0.352 0.000 2.225 172 A HA -0.070 4.246 4.320 -0.006 0.000 0.215 172 A C 1.981 179.860 177.584 0.493 0.000 1.164 172 A CA 1.340 53.684 52.037 0.512 0.000 0.710 172 A CB -0.763 18.491 19.000 0.423 0.000 0.780 172 A HN 0.497 nan 8.150 nan 0.000 0.473 173 G N -1.910 107.010 108.800 0.200 0.000 3.088 173 G HA2 0.204 4.160 3.960 -0.006 0.000 0.217 173 G HA3 0.204 4.160 3.960 -0.006 0.000 0.217 173 G C 1.226 175.617 174.900 -0.849 0.000 1.159 173 G CA 0.110 45.123 45.100 -0.145 0.000 0.760 173 G HN 0.289 nan 8.290 nan 0.000 0.550 174 K N -0.414 119.743 120.400 -0.405 0.000 2.504 174 K HA 0.250 4.567 4.320 -0.006 0.000 0.203 174 K C 0.489 177.093 176.600 0.007 0.000 1.350 174 K CA 0.413 56.476 56.287 -0.375 0.000 0.953 174 K CB 1.203 33.630 32.500 -0.122 0.000 1.243 174 K HN 0.330 nan 8.250 nan 0.000 0.534 175 V N -2.312 117.751 119.914 0.248 0.000 3.160 175 V HA 0.865 4.982 4.120 -0.006 0.000 0.310 175 V C -1.220 174.997 176.094 0.204 0.000 1.181 175 V CA -1.292 61.135 62.300 0.211 0.000 1.047 175 V CB 1.765 33.582 31.823 -0.010 0.000 1.068 175 V HN 0.013 nan 8.190 nan 0.000 0.441 176 A N 1.304 124.092 122.820 -0.054 0.000 2.306 176 A HA 0.902 5.218 4.320 -0.006 0.000 0.314 176 A C -1.253 176.156 177.584 -0.291 0.000 1.164 176 A CA -0.395 51.590 52.037 -0.086 0.000 0.822 176 A CB 0.378 19.317 19.000 -0.102 0.000 1.130 176 A HN 1.092 nan 8.150 nan 0.000 0.496 177 Y N 1.515 121.839 120.300 0.041 0.000 2.504 177 Y HA 0.482 5.028 4.550 -0.007 0.000 0.344 177 Y C -2.112 173.799 175.900 0.019 0.000 1.023 177 Y CA -1.741 56.376 58.100 0.029 0.000 1.020 177 Y CB 1.980 40.462 38.460 0.036 0.000 1.282 177 Y HN 0.590 nan 8.280 nan 0.000 0.454 178 P HA 0.167 nan 4.420 nan 0.000 0.274 178 P C 0.029 177.393 177.300 0.108 0.000 1.237 178 P CA -0.082 63.082 63.100 0.108 0.000 0.793 178 P CB 0.865 32.612 31.700 0.078 0.000 0.977 179 M N -2.091 117.564 119.600 0.092 0.000 3.019 179 M HA -0.141 4.335 4.480 -0.006 0.000 0.214 179 M C 0.287 176.633 176.300 0.075 0.000 0.577 179 M CA 1.103 56.446 55.300 0.072 0.000 0.816 179 M CB -3.042 29.578 32.600 0.034 0.000 2.911 179 M HN 0.380 nan 8.290 nan 0.000 0.302 180 V N -3.104 116.873 119.914 0.105 0.000 2.864 180 V HA 0.808 4.925 4.120 -0.006 0.000 0.378 180 V C 1.404 177.602 176.094 0.173 0.000 1.346 180 V CA 0.314 62.693 62.300 0.131 0.000 1.328 180 V CB -0.142 31.724 31.823 0.071 0.000 1.361 180 V HN 0.330 nan 8.190 nan 0.000 0.641 181 A N 1.560 124.453 122.820 0.123 0.000 1.858 181 A HA 0.120 4.437 4.320 -0.006 0.000 0.216 181 A C 2.432 180.015 177.584 -0.001 0.000 1.190 181 A CA 2.528 54.570 52.037 0.009 0.000 0.617 181 A CB -0.755 18.177 19.000 -0.112 0.000 0.827 181 A HN 1.318 nan 8.150 nan 0.000 0.443 182 A N -1.487 121.382 122.820 0.082 0.000 1.883 182 A HA -0.176 4.141 4.320 -0.006 0.000 0.217 182 A C 2.186 179.795 177.584 0.042 0.000 1.186 182 A CA 1.839 53.899 52.037 0.039 0.000 0.624 182 A CB -0.995 18.064 19.000 0.098 0.000 0.822 182 A HN 0.782 nan 8.150 nan 0.000 0.444 183 Y N 1.265 121.579 120.300 0.024 0.000 2.128 183 Y HA -0.237 4.309 4.550 -0.007 0.000 0.284 183 Y C 2.770 178.687 175.900 0.028 0.000 1.154 183 Y CA 2.122 60.236 58.100 0.022 0.000 1.149 183 Y CB -0.301 38.198 38.460 0.065 0.000 0.976 183 Y HN 0.312 nan 8.280 nan 0.000 0.505 184 S N 0.347 116.180 115.700 0.222 0.000 2.368 184 S HA -0.181 4.286 4.470 -0.006 0.000 0.224 184 S C 2.265 176.908 174.600 0.073 0.000 1.029 184 S CA 0.946 59.267 58.200 0.202 0.000 0.988 184 S CB -0.839 62.469 63.200 0.179 0.000 0.838 184 S HN 0.647 nan 8.310 nan 0.000 0.462 185 A N 1.996 124.777 122.820 -0.066 0.000 1.908 185 A HA -0.162 4.154 4.320 -0.006 0.000 0.218 185 A C 2.404 179.916 177.584 -0.120 0.000 1.181 185 A CA 2.232 54.189 52.037 -0.133 0.000 0.627 185 A CB -1.064 17.837 19.000 -0.164 0.000 0.818 185 A HN 0.636 nan 8.150 nan 0.000 0.445 186 S N -0.551 115.060 115.700 -0.148 0.000 2.355 186 S HA -0.143 4.323 4.470 -0.006 0.000 0.222 186 S C 1.943 176.419 174.600 -0.208 0.000 1.031 186 S CA 1.290 59.370 58.200 -0.200 0.000 0.993 186 S CB -0.257 62.814 63.200 -0.215 0.000 0.859 186 S HN 0.423 nan 8.310 nan 0.000 0.453 187 K N 1.119 121.391 120.400 -0.214 0.000 2.002 187 K HA 0.064 4.381 4.320 -0.006 0.000 0.209 187 K C 1.796 178.369 176.600 -0.044 0.000 1.048 187 K CA 1.290 57.470 56.287 -0.177 0.000 0.930 187 K CB -1.162 31.217 32.500 -0.203 0.000 0.714 187 K HN 0.503 nan 8.250 nan 0.000 0.438 188 F N 1.554 121.424 119.950 -0.134 0.000 2.115 188 F HA -0.319 4.205 4.527 -0.006 0.000 0.300 188 F C 2.492 178.212 175.800 -0.132 0.000 1.092 188 F CA 1.442 59.384 58.000 -0.097 0.000 1.245 188 F CB -0.446 38.501 39.000 -0.089 0.000 0.995 188 F HN 0.092 nan 8.300 nan 0.000 0.481 189 A N 0.163 122.942 122.820 -0.068 0.000 1.917 189 A HA -0.201 4.116 4.320 -0.006 0.000 0.219 189 A C 2.198 179.676 177.584 -0.177 0.000 1.182 189 A CA 1.682 53.506 52.037 -0.354 0.000 0.633 189 A CB -1.101 17.377 19.000 -0.871 0.000 0.819 189 A HN 0.426 nan 8.150 nan 0.000 0.448 190 L N -0.713 120.504 121.223 -0.009 0.000 2.046 190 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 190 L C 2.508 179.553 176.870 0.293 0.000 1.077 190 L CA 1.667 56.659 54.840 0.253 0.000 0.747 190 L CB -0.630 41.427 42.059 -0.002 0.000 0.896 190 L HN 0.428 nan 8.230 nan 0.000 0.432 191 D N 0.195 120.648 120.400 0.090 0.000 2.088 191 D HA -0.165 4.471 4.640 -0.006 0.000 0.191 191 D C 2.049 178.422 176.300 0.122 0.000 0.992 191 D CA 1.745 55.783 54.000 0.064 0.000 0.831 191 D CB -0.375 40.378 40.800 -0.078 0.000 0.973 191 D HN 0.210 nan 8.370 nan 0.000 0.447 192 G N -0.145 108.709 108.800 0.089 0.000 2.599 192 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.219 192 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.219 192 G C 1.789 176.774 174.900 0.141 0.000 1.193 192 G CA 1.055 46.208 45.100 0.089 0.000 0.778 192 G HN 0.403 nan 8.290 nan 0.000 0.589 193 F N 0.160 120.171 119.950 0.102 0.000 2.075 193 F HA 0.043 4.567 4.527 -0.006 0.000 0.297 193 F C 2.371 178.175 175.800 0.007 0.000 1.113 193 F CA 1.574 59.636 58.000 0.103 0.000 1.218 193 F CB -0.075 39.111 39.000 0.309 0.000 0.984 193 F HN 0.114 nan 8.300 nan 0.000 0.472 194 F N -0.034 119.984 119.950 0.113 0.000 2.293 194 F HA -0.095 4.428 4.527 -0.006 0.000 0.297 194 F C 2.554 178.279 175.800 -0.125 0.000 1.089 194 F CA 1.278 59.263 58.000 -0.024 0.000 1.377 194 F CB -0.846 38.226 39.000 0.119 0.000 1.051 194 F HN -0.144 nan 8.300 nan 0.000 0.511 195 S N -1.272 114.476 115.700 0.080 0.000 2.453 195 S HA -0.148 4.319 4.470 -0.006 0.000 0.231 195 S C 2.201 176.749 174.600 -0.087 0.000 1.005 195 S CA 1.051 59.252 58.200 0.002 0.000 0.949 195 S CB -0.330 62.884 63.200 0.023 0.000 0.774 195 S HN 0.334 nan 8.310 nan 0.000 0.510 196 S N 1.504 117.115 115.700 -0.149 0.000 2.357 196 S HA 0.021 4.487 4.470 -0.006 0.000 0.221 196 S C 1.802 176.208 174.600 -0.323 0.000 1.031 196 S CA 0.573 58.650 58.200 -0.204 0.000 0.982 196 S CB -0.293 62.777 63.200 -0.217 0.000 0.853 196 S HN 0.316 nan 8.310 nan 0.000 0.458 197 I N 2.072 122.325 120.570 -0.528 0.000 2.335 197 I HA -0.115 4.051 4.170 -0.006 0.000 0.251 197 I C 2.543 178.251 176.117 -0.681 0.000 1.129 197 I CA 1.144 62.006 61.300 -0.730 0.000 1.402 197 I CB -1.264 36.142 38.000 -0.991 0.000 1.069 197 I HN 0.398 nan 8.210 nan 0.000 0.424 198 R N 1.359 121.631 120.500 -0.380 0.000 2.096 198 R HA -0.194 4.142 4.340 -0.006 0.000 0.229 198 R C 2.321 178.537 176.300 -0.140 0.000 1.134 198 R CA 1.601 57.576 56.100 -0.208 0.000 0.917 198 R CB -0.050 30.208 30.300 -0.071 0.000 0.832 198 R HN 0.126 nan 8.270 nan 0.000 0.430 199 K N 0.811 121.150 120.400 -0.102 0.000 2.127 199 K HA -0.247 4.070 4.320 -0.006 0.000 0.212 199 K C 1.920 178.492 176.600 -0.047 0.000 1.050 199 K CA 2.017 58.273 56.287 -0.052 0.000 0.929 199 K CB -0.415 32.061 32.500 -0.040 0.000 0.715 199 K HN 0.518 nan 8.250 nan 0.000 0.457 200 E N -0.411 119.720 120.200 -0.116 0.000 2.047 200 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 200 E C 2.103 178.757 176.600 0.089 0.000 0.987 200 E CA 0.957 57.320 56.400 -0.063 0.000 0.799 200 E CB -0.187 29.420 29.700 -0.154 0.000 0.752 200 E HN 0.313 nan 8.360 nan 0.000 0.449 201 Y N 0.791 121.062 120.300 -0.047 0.000 2.293 201 Y HA -0.142 4.404 4.550 -0.006 0.000 0.291 201 Y C 2.709 178.595 175.900 -0.023 0.000 1.137 201 Y CA 0.617 58.697 58.100 -0.033 0.000 1.202 201 Y CB -1.017 37.427 38.460 -0.027 0.000 0.990 201 Y HN -0.006 nan 8.280 nan 0.000 0.537 202 S N -0.225 115.557 115.700 0.136 0.000 2.354 202 S HA -0.180 4.286 4.470 -0.006 0.000 0.219 202 S C 2.405 177.035 174.600 0.050 0.000 1.035 202 S CA 1.662 59.902 58.200 0.066 0.000 1.037 202 S CB -0.967 62.250 63.200 0.028 0.000 0.956 202 S HN 0.303 nan 8.310 nan 0.000 0.428 203 V N 2.173 122.114 119.914 0.045 0.000 2.469 203 V HA -0.073 4.043 4.120 -0.006 0.000 0.251 203 V C 1.702 177.818 176.094 0.037 0.000 1.064 203 V CA 2.575 64.897 62.300 0.037 0.000 1.066 203 V CB -0.770 31.073 31.823 0.033 0.000 0.667 203 V HN 0.734 nan 8.190 nan 0.000 0.461 204 S N 1.522 117.253 115.700 0.051 0.000 2.679 204 S HA 0.200 4.666 4.470 -0.006 0.000 0.233 204 S C 0.907 175.519 174.600 0.020 0.000 0.951 204 S CA 0.068 58.291 58.200 0.038 0.000 0.973 204 S CB -0.499 62.731 63.200 0.050 0.000 0.778 204 S HN 0.847 nan 8.310 nan 0.000 0.477 205 R N -0.371 120.142 120.500 0.022 0.000 3.363 205 R HA -0.163 4.174 4.340 -0.006 0.000 0.239 205 R C -0.808 175.479 176.300 -0.021 0.000 0.966 205 R CA 0.377 56.481 56.100 0.006 0.000 0.651 205 R CB -2.815 27.484 30.300 -0.002 0.000 1.041 205 R HN 0.369 nan 8.270 nan 0.000 0.478 206 V N 1.999 121.892 119.914 -0.036 0.000 2.470 206 V HA -0.007 4.110 4.120 -0.006 0.000 0.276 206 V C 1.023 177.043 176.094 -0.123 0.000 1.040 206 V CA 0.048 62.263 62.300 -0.141 0.000 1.008 206 V CB 1.198 32.819 31.823 -0.336 0.000 0.990 206 V HN 0.315 nan 8.190 nan 0.000 0.477 207 N N 5.098 123.734 118.700 -0.107 0.000 3.209 207 N HA 0.196 4.932 4.740 -0.006 0.000 0.309 207 N C -0.868 174.606 175.510 -0.060 0.000 1.384 207 N CA 0.001 53.017 53.050 -0.057 0.000 1.173 207 N CB 0.247 38.711 38.487 -0.037 0.000 1.460 207 N HN 0.419 nan 8.380 nan 0.000 0.534 208 V N 1.133 121.001 119.914 -0.076 0.000 2.407 208 V HA 0.374 4.490 4.120 -0.006 0.000 0.291 208 V C 0.373 176.530 176.094 0.106 0.000 1.018 208 V CA -1.041 61.246 62.300 -0.022 0.000 0.842 208 V CB 1.111 32.870 31.823 -0.108 0.000 0.996 208 V HN 0.459 nan 8.190 nan 0.000 0.426 209 S N 5.696 121.449 115.700 0.088 0.000 2.600 209 S HA 0.703 5.169 4.470 -0.006 0.000 0.265 209 S C -0.408 174.274 174.600 0.136 0.000 1.325 209 S CA -0.468 57.792 58.200 0.100 0.000 1.002 209 S CB 1.012 64.245 63.200 0.055 0.000 0.921 209 S HN 0.544 nan 8.310 nan 0.000 0.554 210 I N 1.340 121.979 120.570 0.115 0.000 2.500 210 I HA 0.275 4.441 4.170 -0.006 0.000 0.286 210 I C -0.904 175.249 176.117 0.060 0.000 1.063 210 I CA -0.425 60.950 61.300 0.126 0.000 1.062 210 I CB 2.258 40.355 38.000 0.162 0.000 1.223 210 I HN 0.656 nan 8.210 nan 0.000 0.435 211 T N 6.529 121.100 114.554 0.029 0.000 2.786 211 T HA 0.515 4.861 4.350 -0.006 0.000 0.283 211 T C -0.594 174.077 174.700 -0.049 0.000 0.992 211 T CA -0.451 61.634 62.100 -0.024 0.000 0.954 211 T CB 1.918 70.758 68.868 -0.047 0.000 0.934 211 T HN 0.233 nan 8.240 nan 0.000 0.440 212 L N 3.135 124.325 121.223 -0.056 0.000 2.309 212 L HA 0.623 4.959 4.340 -0.006 0.000 0.282 212 L C -0.883 175.945 176.870 -0.070 0.000 1.036 212 L CA -0.388 54.414 54.840 -0.064 0.000 0.806 212 L CB 0.769 42.806 42.059 -0.037 0.000 1.220 212 L HN 0.800 nan 8.230 nan 0.000 0.429 213 C N 5.040 124.310 119.300 -0.050 0.000 2.258 213 C HA 0.416 4.872 4.460 -0.006 0.000 0.321 213 C C 0.018 175.029 174.990 0.036 0.000 1.168 213 C CA -1.222 57.779 59.018 -0.028 0.000 1.531 213 C CB 0.097 27.815 27.740 -0.036 0.000 2.095 213 C HN 0.512 nan 8.230 nan 0.000 0.449 214 V N 5.738 125.708 119.914 0.094 0.000 2.381 214 V HA 0.157 4.274 4.120 -0.006 0.000 0.257 214 V C 0.215 176.415 176.094 0.177 0.000 1.057 214 V CA 0.481 62.877 62.300 0.161 0.000 1.013 214 V CB -0.417 31.587 31.823 0.302 0.000 1.069 214 V HN 0.671 nan 8.190 nan 0.000 0.484 215 L N 4.686 125.992 121.223 0.139 0.000 2.307 215 L HA 0.695 5.031 4.340 -0.006 0.000 0.284 215 L C 1.090 178.020 176.870 0.100 0.000 1.023 215 L CA -0.303 54.626 54.840 0.148 0.000 0.810 215 L CB 1.388 43.533 42.059 0.143 0.000 1.231 215 L HN 0.649 nan 8.230 nan 0.000 0.423 216 G N 1.954 110.792 108.800 0.064 0.000 2.489 216 G HA2 0.311 4.268 3.960 -0.006 0.000 0.271 216 G HA3 0.311 4.268 3.960 -0.006 0.000 0.271 216 G C -0.499 174.393 174.900 -0.013 0.000 1.427 216 G CA -0.715 44.389 45.100 0.007 0.000 1.057 216 G HN 0.463 nan 8.290 nan 0.000 0.532 217 L N 0.387 121.579 121.223 -0.051 0.000 2.513 217 L HA 0.281 4.617 4.340 -0.006 0.000 0.272 217 L C -0.361 176.495 176.870 -0.024 0.000 1.187 217 L CA 0.058 54.865 54.840 -0.054 0.000 0.895 217 L CB -0.005 42.011 42.059 -0.071 0.000 1.147 217 L HN 0.160 nan 8.230 nan 0.000 0.483 218 I N 4.093 124.664 120.570 0.001 0.000 2.603 218 I HA 0.254 4.420 4.170 -0.006 0.000 0.300 218 I C 0.083 176.211 176.117 0.018 0.000 1.017 218 I CA -0.680 60.641 61.300 0.034 0.000 1.098 218 I CB 1.528 39.576 38.000 0.079 0.000 1.279 218 I HN 0.640 nan 8.210 nan 0.000 0.437 219 D N 1.677 122.093 120.400 0.027 0.000 2.652 219 D HA -0.030 4.606 4.640 -0.006 0.000 0.247 219 D C 0.632 176.939 176.300 0.011 0.000 1.232 219 D CA -0.280 53.729 54.000 0.014 0.000 0.863 219 D CB -0.690 40.121 40.800 0.019 0.000 1.023 219 D HN 0.594 nan 8.370 nan 0.000 0.474 220 T N -2.433 112.126 114.554 0.009 0.000 2.898 220 T HA 0.039 4.385 4.350 -0.006 0.000 0.301 220 T C 1.451 176.147 174.700 -0.005 0.000 1.049 220 T CA -0.665 61.437 62.100 0.002 0.000 1.095 220 T CB 1.444 70.315 68.868 0.005 0.000 0.976 220 T HN 0.113 nan 8.240 nan 0.000 0.539 221 E N 2.389 122.584 120.200 -0.008 0.000 2.045 221 E HA -0.232 4.114 4.350 -0.006 0.000 0.212 221 E C 1.982 178.576 176.600 -0.010 0.000 1.039 221 E CA 2.127 58.522 56.400 -0.010 0.000 0.860 221 E CB -1.932 27.761 29.700 -0.011 0.000 0.776 221 E HN 0.780 nan 8.360 nan 0.000 0.467 222 T N 1.568 116.117 114.554 -0.007 0.000 2.721 222 T HA -0.137 4.209 4.350 -0.006 0.000 0.268 222 T C 1.938 176.628 174.700 -0.018 0.000 1.038 222 T CA 2.157 64.252 62.100 -0.007 0.000 1.145 222 T CB -0.397 68.474 68.868 0.004 0.000 0.858 222 T HN 0.483 nan 8.240 nan 0.000 0.459 223 A N 1.575 124.383 122.820 -0.020 0.000 1.854 223 A HA 0.009 4.325 4.320 -0.006 0.000 0.214 223 A C 2.339 179.900 177.584 -0.037 0.000 1.192 223 A CA 1.236 53.252 52.037 -0.036 0.000 0.611 223 A CB -0.477 18.504 19.000 -0.031 0.000 0.832 223 A HN 0.324 nan 8.150 nan 0.000 0.442 224 M N -0.095 119.490 119.600 -0.026 0.000 2.159 224 M HA -0.106 4.370 4.480 -0.006 0.000 0.263 224 M C 1.923 178.209 176.300 -0.024 0.000 1.063 224 M CA 1.424 56.709 55.300 -0.024 0.000 1.110 224 M CB -1.143 31.447 32.600 -0.016 0.000 1.374 224 M HN 0.391 nan 8.290 nan 0.000 0.411 225 K N 0.429 120.816 120.400 -0.021 0.000 2.032 225 K HA -0.093 4.224 4.320 -0.006 0.000 0.209 225 K C 1.986 178.571 176.600 -0.025 0.000 1.048 225 K CA 1.661 57.936 56.287 -0.020 0.000 0.927 225 K CB -0.222 32.268 32.500 -0.016 0.000 0.712 225 K HN 0.314 nan 8.250 nan 0.000 0.441 226 A N 0.534 123.336 122.820 -0.032 0.000 2.167 226 A HA 0.000 4.317 4.320 -0.006 0.000 0.214 226 A C 1.796 179.352 177.584 -0.045 0.000 1.151 226 A CA 0.660 52.673 52.037 -0.039 0.000 0.735 226 A CB 0.244 19.215 19.000 -0.047 0.000 0.802 226 A HN 0.082 nan 8.150 nan 0.000 0.467 227 V N 0.691 120.578 119.914 -0.045 0.000 3.542 227 V HA 0.054 4.170 4.120 -0.006 0.000 0.296 227 V C 0.610 176.683 176.094 -0.035 0.000 1.364 227 V CA 0.144 62.416 62.300 -0.047 0.000 1.118 227 V CB -0.335 31.454 31.823 -0.056 0.000 0.972 227 V HN 0.420 nan 8.190 nan 0.000 0.430 228 S N 1.436 117.118 115.700 -0.029 0.000 2.593 228 S HA 0.302 4.768 4.470 -0.006 0.000 0.300 228 S C 1.143 175.730 174.600 -0.023 0.000 1.267 228 S CA 0.829 59.015 58.200 -0.023 0.000 1.065 228 S CB 0.136 63.324 63.200 -0.020 0.000 0.807 228 S HN 1.063 nan 8.310 nan 0.000 0.499 229 G N 2.816 111.603 108.800 -0.021 0.000 2.385 229 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.294 229 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.294 229 G C 0.000 174.888 174.900 -0.020 0.000 1.070 229 G CA -0.121 44.968 45.100 -0.019 0.000 1.172 229 G HN 0.810 nan 8.290 nan 0.000 0.516 230 I N -0.993 119.563 120.570 -0.023 0.000 2.590 230 I HA 0.008 4.175 4.170 -0.006 0.000 0.309 230 I C 1.140 177.241 176.117 -0.026 0.000 1.492 230 I CA -0.165 61.121 61.300 -0.024 0.000 0.724 230 I CB -0.945 37.039 38.000 -0.028 0.000 2.144 230 I HN 0.430 nan 8.210 nan 0.000 0.720 235 A N 0.803 123.607 122.820 -0.028 0.000 2.374 235 A HA 0.934 5.250 4.320 -0.006 0.000 0.317 235 A C -0.567 177.002 177.584 -0.026 0.000 1.094 235 A CA 0.031 52.048 52.037 -0.034 0.000 0.765 235 A CB 1.456 20.442 19.000 -0.023 0.000 1.268 235 A HN 0.750 nan 8.150 nan 0.000 0.438 236 A N 2.368 125.154 122.820 -0.056 0.000 2.429 236 A HA 0.592 4.908 4.320 -0.006 0.000 0.242 236 A C -2.312 175.319 177.584 0.079 0.000 1.088 236 A CA -0.980 51.040 52.037 -0.028 0.000 0.784 236 A CB -0.561 18.308 19.000 -0.218 0.000 1.038 236 A HN 0.591 nan 8.150 nan 0.000 0.501 237 P HA 0.105 nan 4.420 nan 0.000 0.276 237 P C 0.301 177.692 177.300 0.152 0.000 1.235 237 P CA -0.295 62.879 63.100 0.123 0.000 0.772 237 P CB 0.893 32.664 31.700 0.118 0.000 0.871 238 K N 3.516 123.976 120.400 0.100 0.000 2.160 238 K HA -0.252 4.065 4.320 -0.006 0.000 0.206 238 K C 1.546 178.195 176.600 0.082 0.000 1.047 238 K CA 2.008 58.343 56.287 0.080 0.000 0.930 238 K CB -0.421 32.102 32.500 0.039 0.000 0.720 238 K HN 0.447 nan 8.250 nan 0.000 0.450 239 E N 1.526 121.790 120.200 0.107 0.000 2.017 239 E HA -0.253 4.094 4.350 -0.006 0.000 0.193 239 E C 2.198 178.899 176.600 0.167 0.000 0.997 239 E CA 1.517 58.029 56.400 0.186 0.000 0.804 239 E CB -0.160 29.637 29.700 0.161 0.000 0.757 239 E HN 0.532 nan 8.360 nan 0.000 0.448 240 E N -0.100 120.152 120.200 0.085 0.000 2.152 240 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 240 E C 2.116 178.527 176.600 -0.316 0.000 0.983 240 E CA 0.900 57.283 56.400 -0.028 0.000 0.818 240 E CB -0.185 29.571 29.700 0.094 0.000 0.758 240 E HN 0.463 nan 8.360 nan 0.000 0.467 241 C N 0.609 119.724 119.300 -0.308 0.000 2.386 241 C HA -0.178 4.279 4.460 -0.006 0.000 0.279 241 C C 2.916 177.642 174.990 -0.439 0.000 1.208 241 C CA 1.799 60.451 59.018 -0.610 0.000 1.747 241 C CB -1.200 26.529 27.740 -0.019 0.000 2.046 241 C HN 0.594 nan 8.230 nan 0.000 0.453 242 A N -0.562 122.113 122.820 -0.241 0.000 2.076 242 A HA -0.091 4.225 4.320 -0.006 0.000 0.220 242 A C 2.009 179.345 177.584 -0.413 0.000 1.160 242 A CA 1.788 53.691 52.037 -0.224 0.000 0.653 242 A CB -0.652 18.311 19.000 -0.062 0.000 0.801 242 A HN 0.697 nan 8.150 nan 0.000 0.455 243 L N -0.310 120.552 121.223 -0.601 0.000 2.005 243 L HA -0.105 4.231 4.340 -0.006 0.000 0.207 243 L C 2.291 178.872 176.870 -0.482 0.000 1.072 243 L CA 2.113 56.568 54.840 -0.643 0.000 0.744 243 L CB -0.519 41.226 42.059 -0.524 0.000 0.895 243 L HN 0.308 nan 8.230 nan 0.000 0.433 244 E N -0.071 119.844 120.200 -0.475 0.000 2.085 244 E HA -0.237 4.109 4.350 -0.006 0.000 0.194 244 E C 2.331 178.724 176.600 -0.347 0.000 0.994 244 E CA 1.717 57.864 56.400 -0.422 0.000 0.801 244 E CB -0.467 28.936 29.700 -0.495 0.000 0.743 244 E HN 0.562 nan 8.360 nan 0.000 0.453 245 I N 0.800 121.183 120.570 -0.311 0.000 2.151 245 I HA -0.316 3.851 4.170 -0.006 0.000 0.243 245 I C 2.416 178.403 176.117 -0.217 0.000 1.080 245 I CA 1.204 62.375 61.300 -0.216 0.000 1.339 245 I CB -0.282 37.621 38.000 -0.162 0.000 1.039 245 I HN 0.048 nan 8.210 nan 0.000 0.409 246 I N 0.173 120.590 120.570 -0.255 0.000 2.226 246 I HA -0.285 3.881 4.170 -0.006 0.000 0.245 246 I C 2.490 178.408 176.117 -0.331 0.000 1.100 246 I CA 1.317 62.481 61.300 -0.227 0.000 1.374 246 I CB -0.406 37.485 38.000 -0.182 0.000 1.057 246 I HN 0.147 nan 8.210 nan 0.000 0.413 247 K N 0.802 120.852 120.400 -0.582 0.000 1.977 247 K HA -0.186 4.130 4.320 -0.006 0.000 0.218 247 K C 2.228 178.639 176.600 -0.316 0.000 1.051 247 K CA 1.829 57.665 56.287 -0.751 0.000 0.953 247 K CB -0.991 31.046 32.500 -0.773 0.000 0.727 247 K HN 0.445 nan 8.250 nan 0.000 0.445 248 G N 1.005 109.658 108.800 -0.245 0.000 2.547 248 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.221 248 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.221 248 G C 1.618 176.458 174.900 -0.100 0.000 1.140 248 G CA 1.514 46.523 45.100 -0.152 0.000 0.760 248 G HN 0.467 nan 8.290 nan 0.000 0.583 249 G N 1.039 109.778 108.800 -0.101 0.000 2.459 249 G HA2 0.005 3.962 3.960 -0.006 0.000 0.217 249 G HA3 0.005 3.962 3.960 -0.006 0.000 0.217 249 G C 2.093 176.988 174.900 -0.009 0.000 1.183 249 G CA 1.749 46.821 45.100 -0.047 0.000 0.776 249 G HN 0.747 nan 8.290 nan 0.000 0.552 250 A N 0.619 123.442 122.820 0.005 0.000 1.873 250 A HA 0.137 4.454 4.320 -0.006 0.000 0.215 250 A C 2.293 179.917 177.584 0.067 0.000 1.186 250 A CA 1.143 53.225 52.037 0.074 0.000 0.616 250 A CB -0.443 18.674 19.000 0.194 0.000 0.823 250 A HN 0.340 nan 8.150 nan 0.000 0.442 251 L N -1.140 120.112 121.223 0.048 0.000 2.633 251 L HA -0.041 4.296 4.340 -0.006 0.000 0.235 251 L C 0.432 177.309 176.870 0.011 0.000 1.163 251 L CA 0.384 55.247 54.840 0.038 0.000 0.859 251 L CB -0.593 41.480 42.059 0.022 0.000 0.973 251 L HN 0.426 nan 8.230 nan 0.000 0.451 252 R N 0.265 120.769 120.500 0.007 0.000 3.405 252 R HA -0.208 4.128 4.340 -0.006 0.000 0.258 252 R C 0.030 176.324 176.300 -0.010 0.000 1.030 252 R CA 0.353 56.456 56.100 0.005 0.000 0.691 252 R CB -1.854 28.455 30.300 0.015 0.000 1.093 252 R HN 0.531 nan 8.270 nan 0.000 0.448 253 Q N 0.201 119.982 119.800 -0.032 0.000 2.368 253 Q HA 0.093 4.430 4.340 -0.006 0.000 0.237 253 Q C 1.078 177.046 176.000 -0.053 0.000 0.987 253 Q CA -0.304 55.468 55.803 -0.051 0.000 0.896 253 Q CB 0.782 29.471 28.738 -0.083 0.000 1.241 253 Q HN 0.231 nan 8.270 nan 0.000 0.485 254 E N 1.001 121.166 120.200 -0.057 0.000 2.033 254 E HA -0.074 4.272 4.350 -0.006 0.000 0.189 254 E C -0.264 176.287 176.600 -0.083 0.000 0.979 254 E CA 0.987 57.359 56.400 -0.046 0.000 0.802 254 E CB 0.354 30.038 29.700 -0.028 0.000 0.763 254 E HN 0.533 nan 8.360 nan 0.000 0.449 255 E N 0.234 120.338 120.200 -0.161 0.000 2.392 255 E HA 0.510 4.856 4.350 -0.006 0.000 0.269 255 E C -1.217 175.125 176.600 -0.429 0.000 0.924 255 E CA -0.642 55.594 56.400 -0.273 0.000 0.784 255 E CB 3.122 32.638 29.700 -0.307 0.000 1.292 255 E HN -0.183 nan 8.360 nan 0.000 0.447 256 V N 2.001 121.657 119.914 -0.430 0.000 2.577 256 V HA 0.339 4.455 4.120 -0.006 0.000 0.303 256 V C -1.399 174.514 176.094 -0.302 0.000 1.042 256 V CA -0.779 61.298 62.300 -0.372 0.000 0.872 256 V CB 0.915 32.625 31.823 -0.188 0.000 0.998 256 V HN 0.567 nan 8.190 nan 0.000 0.423 257 Y N 3.729 124.061 120.300 0.053 0.000 2.420 257 Y HA 0.719 5.264 4.550 -0.007 0.000 0.334 257 Y C -0.593 175.412 175.900 0.175 0.000 1.094 257 Y CA -0.888 57.263 58.100 0.085 0.000 1.126 257 Y CB 1.943 40.439 38.460 0.060 0.000 1.217 257 Y HN 0.661 nan 8.280 nan 0.000 0.462 258 Y N 2.476 122.875 120.300 0.164 0.000 2.299 258 Y HA 0.300 4.846 4.550 -0.007 0.000 0.318 258 Y C -1.909 174.038 175.900 0.077 0.000 1.205 258 Y CA -0.761 57.392 58.100 0.088 0.000 1.106 258 Y CB 1.149 39.631 38.460 0.037 0.000 1.246 258 Y HN 0.772 nan 8.280 nan 0.000 0.415 259 D N 3.231 123.403 120.400 -0.380 0.000 2.746 259 D HA 0.072 4.708 4.640 -0.006 0.000 0.211 259 D C 0.185 176.333 176.300 -0.253 0.000 1.242 259 D CA 0.406 54.213 54.000 -0.321 0.000 0.790 259 D CB 1.743 42.487 40.800 -0.093 0.000 1.744 259 D HN 0.565 nan 8.370 nan 0.000 0.520 260 S N 2.076 117.633 115.700 -0.238 0.000 2.387 260 S HA -0.168 4.298 4.470 -0.006 0.000 0.230 260 S C 1.300 175.897 174.600 -0.005 0.000 1.035 260 S CA 1.207 59.333 58.200 -0.123 0.000 1.014 260 S CB -0.295 62.857 63.200 -0.080 0.000 0.836 260 S HN 0.428 nan 8.310 nan 0.000 0.466 261 S N 2.038 117.763 115.700 0.042 0.000 2.700 261 S HA 0.310 4.776 4.470 -0.006 0.000 0.321 261 S C 1.074 175.814 174.600 0.232 0.000 1.161 261 S CA -0.642 57.678 58.200 0.201 0.000 1.078 261 S CB -0.818 62.472 63.200 0.150 0.000 1.302 261 S HN 0.456 nan 8.310 nan 0.000 0.540 262 L N 3.129 124.450 121.223 0.163 0.000 2.103 262 L HA -0.211 4.125 4.340 -0.006 0.000 0.215 262 L C 1.935 178.850 176.870 0.074 0.000 1.080 262 L CA 1.677 56.547 54.840 0.050 0.000 0.764 262 L CB -0.970 41.055 42.059 -0.057 0.000 0.890 262 L HN 0.658 nan 8.230 nan 0.000 0.435 263 W N 0.529 121.816 121.300 -0.020 0.000 2.301 263 W HA -0.232 4.432 4.660 0.007 0.000 0.325 263 W C 2.777 179.277 176.519 -0.032 0.000 1.250 263 W CA 1.661 58.993 57.345 -0.022 0.000 1.261 263 W CB -1.775 27.674 29.460 -0.017 0.000 1.157 263 W HN -0.010 nan 8.180 nan 0.000 0.473 264 T N -0.004 114.700 114.554 0.250 0.000 2.624 264 T HA -0.310 4.037 4.350 -0.006 0.000 0.268 264 T C 1.785 176.503 174.700 0.030 0.000 1.041 264 T CA 3.072 65.236 62.100 0.106 0.000 1.159 264 T CB -1.071 67.840 68.868 0.072 0.000 0.863 264 T HN 0.427 nan 8.240 nan 0.000 0.434 265 T N 0.568 115.137 114.554 0.026 0.000 2.995 265 T HA 0.109 4.455 4.350 -0.006 0.000 0.269 265 T C 1.855 176.500 174.700 -0.091 0.000 1.091 265 T CA 0.600 62.684 62.100 -0.027 0.000 1.128 265 T CB -0.499 68.405 68.868 0.059 0.000 0.891 265 T HN 0.352 nan 8.240 nan 0.000 0.492 266 L N -0.223 120.978 121.223 -0.037 0.000 2.509 266 L HA 0.364 4.701 4.340 -0.006 0.000 0.222 266 L C 2.141 178.973 176.870 -0.064 0.000 1.123 266 L CA 0.290 55.103 54.840 -0.045 0.000 0.856 266 L CB -0.225 41.819 42.059 -0.025 0.000 0.985 266 L HN 0.251 nan 8.230 nan 0.000 0.456 267 L N -0.785 120.402 121.223 -0.060 0.000 2.567 267 L HA 0.071 4.407 4.340 -0.006 0.000 0.225 267 L C 2.008 178.809 176.870 -0.115 0.000 1.119 267 L CA 0.281 55.091 54.840 -0.050 0.000 0.871 267 L CB 0.218 42.281 42.059 0.007 0.000 1.036 267 L HN 0.229 nan 8.230 nan 0.000 0.459 268 I N -0.339 120.086 120.570 -0.242 0.000 2.429 268 I HA -0.074 4.092 4.170 -0.006 0.000 0.247 268 I C 1.118 176.999 176.117 -0.394 0.000 1.099 268 I CA 0.032 61.114 61.300 -0.363 0.000 1.422 268 I CB -0.002 37.633 38.000 -0.608 0.000 1.112 268 I HN 0.224 nan 8.210 nan 0.000 0.430 269 R N 2.228 122.440 120.500 -0.480 0.000 2.705 269 R HA -0.108 4.228 4.340 -0.006 0.000 0.264 269 R C -0.021 176.241 176.300 -0.063 0.000 0.988 269 R CA 0.503 56.502 56.100 -0.169 0.000 1.103 269 R CB -0.290 29.993 30.300 -0.028 0.000 0.950 269 R HN 0.312 nan 8.270 nan 0.000 0.427 270 N N 1.611 120.319 118.700 0.014 0.000 2.710 270 N HA 0.195 4.931 4.740 -0.006 0.000 0.244 270 N C -2.323 173.211 175.510 0.041 0.000 1.321 270 N CA -1.394 51.666 53.050 0.017 0.000 0.758 270 N CB 1.342 39.836 38.487 0.012 0.000 1.284 270 N HN 0.335 nan 8.380 nan 0.000 0.530 271 P HA -0.071 nan 4.420 nan 0.000 0.217 271 P C 1.120 178.448 177.300 0.048 0.000 1.151 271 P CA 0.886 64.016 63.100 0.051 0.000 0.828 271 P CB 0.301 32.027 31.700 0.043 0.000 0.788 272 S N 0.418 116.139 115.700 0.036 0.000 2.381 272 S HA -0.282 4.184 4.470 -0.006 0.000 0.230 272 S C 2.047 176.673 174.600 0.043 0.000 1.052 272 S CA 1.770 59.990 58.200 0.034 0.000 1.068 272 S CB -0.939 62.276 63.200 0.025 0.000 0.918 272 S HN 0.231 nan 8.310 nan 0.000 0.448 273 R N 1.338 121.865 120.500 0.045 0.000 2.062 273 R HA -0.055 4.282 4.340 -0.006 0.000 0.231 273 R C 1.929 178.270 176.300 0.070 0.000 1.136 273 R CA 1.162 57.293 56.100 0.052 0.000 0.948 273 R CB -0.161 30.164 30.300 0.043 0.000 0.845 273 R HN 0.073 nan 8.270 nan 0.000 0.430 274 K N 0.619 121.064 120.400 0.075 0.000 2.211 274 K HA -0.125 4.191 4.320 -0.006 0.000 0.204 274 K C 1.942 178.620 176.600 0.130 0.000 1.047 274 K CA 1.026 57.372 56.287 0.098 0.000 0.935 274 K CB -0.314 32.241 32.500 0.092 0.000 0.728 274 K HN 0.240 nan 8.250 nan 0.000 0.452 275 I N 0.581 121.212 120.570 0.102 0.000 2.233 275 I HA -0.196 3.971 4.170 -0.006 0.000 0.243 275 I C 2.125 178.281 176.117 0.065 0.000 1.093 275 I CA 0.810 62.162 61.300 0.088 0.000 1.380 275 I CB -0.279 37.749 38.000 0.047 0.000 1.067 275 I HN -0.008 nan 8.210 nan 0.000 0.413 276 L N -0.132 121.135 121.223 0.073 0.000 1.971 276 L HA -0.288 4.048 4.340 -0.006 0.000 0.215 276 L C 2.438 179.395 176.870 0.145 0.000 1.072 276 L CA 1.684 56.585 54.840 0.102 0.000 0.758 276 L CB -0.892 41.228 42.059 0.102 0.000 0.889 276 L HN 0.276 nan 8.230 nan 0.000 0.433 277 E N -0.106 120.176 120.200 0.137 0.000 2.037 277 E HA -0.318 4.028 4.350 -0.006 0.000 0.214 277 E C 1.850 178.577 176.600 0.212 0.000 1.041 277 E CA 2.038 58.530 56.400 0.153 0.000 0.872 277 E CB -0.403 29.374 29.700 0.127 0.000 0.785 277 E HN 0.359 nan 8.360 nan 0.000 0.476 278 F N 1.470 121.453 119.950 0.055 0.000 2.605 278 F HA -0.082 4.440 4.527 -0.007 0.000 0.296 278 F C 1.395 177.213 175.800 0.030 0.000 1.146 278 F CA 0.666 58.689 58.000 0.039 0.000 1.478 278 F CB -0.188 38.826 39.000 0.024 0.000 1.107 278 F HN -0.008 nan 8.300 nan 0.000 0.600 279 L N -1.082 120.075 121.223 -0.110 0.000 1.982 279 L HA -0.220 4.116 4.340 -0.006 0.000 0.206 279 L C 1.949 178.670 176.870 -0.247 0.000 1.078 279 L CA 1.236 55.911 54.840 -0.276 0.000 0.749 279 L CB -0.925 41.038 42.059 -0.161 0.000 0.894 279 L HN -0.013 nan 8.230 nan 0.000 0.436 280 Y N -0.241 120.021 120.300 -0.063 0.000 2.680 280 Y HA -0.046 4.500 4.550 -0.006 0.000 0.303 280 Y C 0.877 176.774 175.900 -0.006 0.000 1.166 280 Y CA 0.214 58.293 58.100 -0.033 0.000 1.344 280 Y CB 0.091 38.542 38.460 -0.014 0.000 1.002 280 Y HN 0.122 nan 8.280 nan 0.000 0.537 281 S N 0.000 115.768 115.700 0.113 0.000 2.498 281 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 281 S CA 0.000 58.282 58.200 0.137 0.000 1.107 281 S CB 0.000 63.276 63.200 0.127 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517