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 1ka0_1_A DATA FIRST_RESID 3 DATA SEQUENCE LERELLVATQ AVRKASLLTK RIQSEVISHK DSTTITKNDN SPVTTGDYAA DATA SEQUENCE QTIIINAIKS NFPDDKVVGE ESSSGLSDAF VSGILNEIKA NDEVYNKNYK DATA SEQUENCE KDDFLFTNDQ FPLKSLEDVR QIIDFGNYEG GRKGRFWCLD PIDGTKGFLR DATA SEQUENCE GEQFAVCLAL IVDGVVQLGC IGCPNLVLSS YGAQDLKGHE SFGYIFRAVR DATA SEQUENCE GLGAFYSPSS DAESWTKIHV RHLKDTKDMI TLEGVEKGHS SHDEQTAIKN DATA SEQUENCE KLNISKSLHL DSQAKYCLLA LGLADVYLRL PIKLSYQEKI WDHAAGNVIV DATA SEQUENCE HEAGGIHTDA MEDVPLDFGN GRTLATKGVI ASSGPRELHD LVVSTSCDVI DATA SEQUENCE QSR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.009 0.000 1.165 3 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 3 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 4 E N 0.685 120.899 120.200 0.022 0.000 2.051 4 E HA -0.181 4.153 4.350 -0.026 0.000 0.192 4 E C 2.037 178.684 176.600 0.078 0.000 0.991 4 E CA 1.518 57.933 56.400 0.025 0.000 0.799 4 E CB 0.024 29.734 29.700 0.016 0.000 0.748 4 E HN 0.344 nan 8.360 nan 0.000 0.449 5 R N 0.669 121.256 120.500 0.145 0.000 2.092 5 R HA -0.150 4.175 4.340 -0.026 0.000 0.231 5 R C 1.698 178.212 176.300 0.356 0.000 1.119 5 R CA 1.327 57.562 56.100 0.225 0.000 0.970 5 R CB 0.062 30.510 30.300 0.246 0.000 0.864 5 R HN 0.072 nan 8.270 nan 0.000 0.440 6 E N 0.589 121.016 120.200 0.379 0.000 2.110 6 E HA -0.196 4.139 4.350 -0.026 0.000 0.193 6 E C 1.707 178.499 176.600 0.321 0.000 0.988 6 E CA 1.017 57.681 56.400 0.440 0.000 0.804 6 E CB -0.190 29.593 29.700 0.138 0.000 0.745 6 E HN 0.193 nan 8.360 nan 0.000 0.458 7 L N 0.173 121.480 121.223 0.140 0.000 2.093 7 L HA -0.053 4.271 4.340 -0.026 0.000 0.208 7 L C 1.974 178.859 176.870 0.024 0.000 1.085 7 L CA 1.185 56.053 54.840 0.048 0.000 0.755 7 L CB -0.408 41.613 42.059 -0.062 0.000 0.904 7 L HN 0.197 nan 8.230 nan 0.000 0.435 8 L N -1.387 119.857 121.223 0.034 0.000 2.017 8 L HA -0.129 4.196 4.340 -0.026 0.000 0.208 8 L C 2.362 179.171 176.870 -0.102 0.000 1.073 8 L CA 1.804 56.624 54.840 -0.034 0.000 0.745 8 L CB -0.718 41.345 42.059 0.008 0.000 0.894 8 L HN 0.082 nan 8.230 nan 0.000 0.432 9 V N 0.344 120.306 119.914 0.081 0.000 2.287 9 V HA -0.335 3.769 4.120 -0.026 0.000 0.248 9 V C 2.836 178.938 176.094 0.013 0.000 1.053 9 V CA 1.829 64.206 62.300 0.128 0.000 1.027 9 V CB -1.519 30.479 31.823 0.290 0.000 0.646 9 V HN 0.632 nan 8.190 nan 0.000 0.447 10 A N -0.428 122.455 122.820 0.105 0.000 1.902 10 A HA -0.239 4.065 4.320 -0.026 0.000 0.217 10 A C 2.401 180.026 177.584 0.069 0.000 1.181 10 A CA 2.634 54.738 52.037 0.112 0.000 0.623 10 A CB -1.016 18.134 19.000 0.249 0.000 0.818 10 A HN 0.517 nan 8.150 nan 0.000 0.443 11 T N -0.192 114.382 114.554 0.034 0.000 2.737 11 T HA -0.128 4.206 4.350 -0.026 0.000 0.265 11 T C 2.114 176.842 174.700 0.047 0.000 1.038 11 T CA 1.503 63.642 62.100 0.064 0.000 1.144 11 T CB -0.231 68.667 68.868 0.050 0.000 0.866 11 T HN 0.432 nan 8.240 nan 0.000 0.434 12 Q N 0.774 120.490 119.800 -0.141 0.000 2.119 12 Q HA 0.084 4.409 4.340 -0.026 0.000 0.201 12 Q C 2.680 178.755 176.000 0.124 0.000 0.972 12 Q CA 1.379 57.084 55.803 -0.164 0.000 0.847 12 Q CB -0.732 27.426 28.738 -0.965 0.000 0.903 12 Q HN 0.566 nan 8.270 nan 0.000 0.433 13 A N 0.424 123.284 122.820 0.068 0.000 1.877 13 A HA -0.128 4.177 4.320 -0.026 0.000 0.216 13 A C 2.441 180.138 177.584 0.189 0.000 1.186 13 A CA 1.614 53.778 52.037 0.213 0.000 0.620 13 A CB -0.753 18.303 19.000 0.094 0.000 0.822 13 A HN 0.207 nan 8.150 nan 0.000 0.443 14 V N 0.020 120.026 119.914 0.153 0.000 2.407 14 V HA -0.242 3.862 4.120 -0.026 0.000 0.248 14 V C 2.633 178.851 176.094 0.206 0.000 1.055 14 V CA 2.241 64.640 62.300 0.166 0.000 1.049 14 V CB -0.826 31.099 31.823 0.169 0.000 0.662 14 V HN 0.658 nan 8.190 nan 0.000 0.455 15 R N 0.451 121.100 120.500 0.247 0.000 2.070 15 R HA -0.236 4.088 4.340 -0.026 0.000 0.233 15 R C 2.426 178.946 176.300 0.366 0.000 1.137 15 R CA 2.283 58.597 56.100 0.356 0.000 0.945 15 R CB -0.280 30.247 30.300 0.379 0.000 0.845 15 R HN 0.447 nan 8.270 nan 0.000 0.430 16 K N -0.204 120.285 120.400 0.149 0.000 2.026 16 K HA -0.111 4.194 4.320 -0.026 0.000 0.208 16 K C 1.894 178.389 176.600 -0.174 0.000 1.048 16 K CA 1.583 57.665 56.287 -0.342 0.000 0.929 16 K CB -0.197 31.805 32.500 -0.830 0.000 0.713 16 K HN 0.296 nan 8.250 nan 0.000 0.439 17 A N 0.128 122.937 122.820 -0.018 0.000 2.015 17 A HA -0.104 4.200 4.320 -0.026 0.000 0.219 17 A C 2.103 179.745 177.584 0.097 0.000 1.163 17 A CA 1.860 53.908 52.037 0.019 0.000 0.646 17 A CB -0.483 18.549 19.000 0.052 0.000 0.806 17 A HN 0.342 nan 8.150 nan 0.000 0.448 18 S N -0.444 115.365 115.700 0.181 0.000 2.368 18 S HA -0.068 4.386 4.470 -0.026 0.000 0.224 18 S C 1.846 176.597 174.600 0.253 0.000 1.029 18 S CA 1.118 59.489 58.200 0.284 0.000 0.988 18 S CB -0.355 63.069 63.200 0.374 0.000 0.838 18 S HN 0.560 nan 8.310 nan 0.000 0.462 19 L N 1.095 122.328 121.223 0.016 0.000 2.056 19 L HA -0.044 4.280 4.340 -0.026 0.000 0.207 19 L C 2.296 179.109 176.870 -0.095 0.000 1.078 19 L CA 1.283 55.917 54.840 -0.343 0.000 0.749 19 L CB -0.364 41.238 42.059 -0.762 0.000 0.901 19 L HN 0.346 nan 8.230 nan 0.000 0.433 20 L N -0.315 120.872 121.223 -0.060 0.000 2.012 20 L HA -0.256 4.069 4.340 -0.026 0.000 0.210 20 L C 2.632 179.544 176.870 0.070 0.000 1.073 20 L CA 2.275 57.103 54.840 -0.020 0.000 0.748 20 L CB -0.377 41.652 42.059 -0.050 0.000 0.891 20 L HN 0.454 nan 8.230 nan 0.000 0.431 21 T N -2.803 111.831 114.554 0.133 0.000 2.821 21 T HA -0.225 4.109 4.350 -0.026 0.000 0.267 21 T C 1.837 176.787 174.700 0.417 0.000 1.046 21 T CA 1.333 63.565 62.100 0.220 0.000 1.139 21 T CB -0.308 68.672 68.868 0.186 0.000 0.871 21 T HN 0.227 nan 8.240 nan 0.000 0.454 22 K N 1.378 122.036 120.400 0.428 0.000 2.057 22 K HA 0.014 4.319 4.320 -0.026 0.000 0.207 22 K C 2.552 179.286 176.600 0.224 0.000 1.049 22 K CA 1.138 57.666 56.287 0.403 0.000 0.931 22 K CB -0.258 32.430 32.500 0.314 0.000 0.714 22 K HN 0.336 nan 8.250 nan 0.000 0.440 23 R N 0.301 120.883 120.500 0.137 0.000 2.096 23 R HA -0.041 4.283 4.340 -0.026 0.000 0.235 23 R C 2.310 178.652 176.300 0.071 0.000 1.127 23 R CA 1.802 57.947 56.100 0.075 0.000 0.968 23 R CB -0.520 29.796 30.300 0.027 0.000 0.861 23 R HN 0.524 nan 8.270 nan 0.000 0.440 24 I N -2.014 118.615 120.570 0.098 0.000 3.728 24 I HA 0.026 4.181 4.170 -0.026 0.000 0.307 24 I C 2.108 178.256 176.117 0.052 0.000 1.276 24 I CA 0.351 61.696 61.300 0.075 0.000 1.285 24 I CB -0.102 37.945 38.000 0.079 0.000 1.038 24 I HN 0.070 nan 8.210 nan 0.000 0.445 25 Q N 1.872 121.691 119.800 0.032 0.000 2.082 25 Q HA -0.238 4.086 4.340 -0.026 0.000 0.211 25 Q C 2.204 178.052 176.000 -0.253 0.000 1.002 25 Q CA 3.104 58.714 55.803 -0.322 0.000 0.868 25 Q CB -0.037 28.536 28.738 -0.276 0.000 0.931 25 Q HN 0.657 nan 8.270 nan 0.000 0.414 26 S N 0.328 115.969 115.700 -0.098 0.000 2.368 26 S HA -0.140 4.314 4.470 -0.026 0.000 0.225 26 S C 1.678 176.275 174.600 -0.004 0.000 1.030 26 S CA 1.123 59.290 58.200 -0.056 0.000 0.999 26 S CB -0.216 62.978 63.200 -0.010 0.000 0.844 26 S HN 0.375 nan 8.310 nan 0.000 0.459 27 E N 0.860 121.074 120.200 0.023 0.000 2.110 27 E HA -0.072 4.262 4.350 -0.026 0.000 0.193 27 E C 2.271 178.950 176.600 0.132 0.000 0.988 27 E CA 0.698 57.153 56.400 0.092 0.000 0.804 27 E CB -0.445 29.245 29.700 -0.017 0.000 0.745 27 E HN 0.318 nan 8.360 nan 0.000 0.458 28 V N 1.677 121.615 119.914 0.040 0.000 2.287 28 V HA -0.257 3.847 4.120 -0.026 0.000 0.248 28 V C 2.454 178.572 176.094 0.040 0.000 1.053 28 V CA 1.510 63.843 62.300 0.056 0.000 1.027 28 V CB -0.438 31.431 31.823 0.076 0.000 0.646 28 V HN 0.224 nan 8.190 nan 0.000 0.447 29 I N 0.949 121.490 120.570 -0.048 0.000 2.226 29 I HA -0.238 3.917 4.170 -0.026 0.000 0.245 29 I C 2.632 178.746 176.117 -0.005 0.000 1.100 29 I CA 1.938 63.207 61.300 -0.052 0.000 1.374 29 I CB -0.439 37.498 38.000 -0.105 0.000 1.057 29 I HN 0.514 nan 8.210 nan 0.000 0.413 30 S N -0.303 115.414 115.700 0.029 0.000 2.406 30 S HA -0.155 4.300 4.470 -0.026 0.000 0.228 30 S C 1.198 175.706 174.600 -0.154 0.000 1.020 30 S CA 0.790 58.961 58.200 -0.049 0.000 0.965 30 S CB -0.455 62.731 63.200 -0.022 0.000 0.798 30 S HN 0.517 nan 8.310 nan 0.000 0.488 31 H N 1.775 120.845 119.070 -0.001 0.000 2.490 31 H HA 0.335 4.876 4.556 -0.025 0.000 0.285 31 H C 0.512 175.860 175.328 0.033 0.000 1.127 31 H CA -0.369 55.688 56.048 0.014 0.000 0.993 31 H CB 0.097 29.865 29.762 0.010 0.000 1.653 31 H HN 0.583 nan 8.280 nan 0.000 0.557 32 K N -0.161 120.297 120.400 0.097 0.000 2.914 32 K HA -0.004 4.300 4.320 -0.026 0.000 0.246 32 K C -0.694 175.952 176.600 0.076 0.000 0.949 32 K CA 0.743 57.079 56.287 0.082 0.000 1.136 32 K CB 0.015 32.541 32.500 0.044 0.000 0.976 32 K HN 0.275 nan 8.250 nan 0.000 0.473 33 D N -0.418 120.036 120.400 0.091 0.000 2.318 33 D HA -0.096 4.528 4.640 -0.026 0.000 0.294 33 D C 1.292 177.657 176.300 0.108 0.000 1.091 33 D CA 0.346 54.393 54.000 0.078 0.000 0.883 33 D CB 0.723 41.555 40.800 0.053 0.000 1.545 33 D HN 0.324 nan 8.370 nan 0.000 0.513 34 S N -0.704 115.079 115.700 0.138 0.000 2.559 34 S HA 0.014 4.469 4.470 -0.026 0.000 0.226 34 S C 1.565 176.298 174.600 0.222 0.000 1.030 34 S CA 0.488 58.787 58.200 0.165 0.000 0.956 34 S CB -0.142 63.138 63.200 0.133 0.000 0.900 34 S HN 0.159 nan 8.310 nan 0.000 0.510 35 T N -0.921 113.758 114.554 0.209 0.000 3.069 35 T HA 0.306 4.641 4.350 -0.026 0.000 0.252 35 T C 0.284 175.199 174.700 0.359 0.000 1.053 35 T CA -0.038 62.199 62.100 0.228 0.000 0.964 35 T CB 0.088 69.039 68.868 0.138 0.000 1.005 35 T HN 0.250 nan 8.240 nan 0.000 0.532 36 T N 1.960 116.687 114.554 0.289 0.000 2.848 36 T HA 0.682 5.016 4.350 -0.026 0.000 0.285 36 T C -0.744 174.046 174.700 0.150 0.000 0.995 36 T CA -0.589 61.649 62.100 0.231 0.000 0.970 36 T CB 1.915 70.879 68.868 0.160 0.000 0.976 36 T HN 0.206 nan 8.240 nan 0.000 0.441 37 I N 1.743 122.378 120.570 0.109 0.000 2.562 37 I HA 0.407 4.562 4.170 -0.026 0.000 0.301 37 I C 0.122 176.266 176.117 0.044 0.000 1.003 37 I CA -0.752 60.561 61.300 0.021 0.000 1.127 37 I CB 2.201 40.163 38.000 -0.064 0.000 1.304 37 I HN 0.508 nan 8.210 nan 0.000 0.446 38 T N 5.533 120.103 114.554 0.027 0.000 2.767 38 T HA 0.337 4.672 4.350 -0.026 0.000 0.284 38 T C -0.008 174.711 174.700 0.032 0.000 0.973 38 T CA -0.696 61.426 62.100 0.037 0.000 0.996 38 T CB 0.914 69.801 68.868 0.032 0.000 0.927 38 T HN 0.404 nan 8.240 nan 0.000 0.456 39 K N 2.164 122.591 120.400 0.045 0.000 2.179 39 K HA 0.217 4.521 4.320 -0.026 0.000 0.238 39 K C 1.691 178.318 176.600 0.046 0.000 1.033 39 K CA -0.861 55.453 56.287 0.045 0.000 0.926 39 K CB 0.414 32.948 32.500 0.057 0.000 1.151 39 K HN 0.572 nan 8.250 nan 0.000 0.492 40 N N 1.258 119.986 118.700 0.046 0.000 2.348 40 N HA -0.192 4.533 4.740 -0.026 0.000 0.185 40 N C 0.502 176.045 175.510 0.055 0.000 1.019 40 N CA 1.621 54.698 53.050 0.045 0.000 0.880 40 N CB -0.281 38.231 38.487 0.043 0.000 0.965 40 N HN 0.570 nan 8.380 nan 0.000 0.437 41 D N -0.807 119.636 120.400 0.071 0.000 2.342 41 D HA 0.025 4.650 4.640 -0.026 0.000 0.221 41 D C -0.114 176.231 176.300 0.075 0.000 1.101 41 D CA -0.338 53.710 54.000 0.080 0.000 0.837 41 D CB -0.433 40.432 40.800 0.107 0.000 0.938 41 D HN 0.130 nan 8.370 nan 0.000 0.508 42 N N -0.393 118.345 118.700 0.064 0.000 2.965 42 N HA -0.174 4.551 4.740 -0.026 0.000 0.232 42 N C -0.337 175.215 175.510 0.071 0.000 0.913 42 N CA 1.113 54.198 53.050 0.059 0.000 0.981 42 N CB -1.951 36.567 38.487 0.052 0.000 1.077 42 N HN 0.528 nan 8.380 nan 0.000 0.589 43 S N 1.052 116.803 115.700 0.085 0.000 2.585 43 S HA 0.519 4.973 4.470 -0.026 0.000 0.273 43 S C -2.187 172.464 174.600 0.084 0.000 1.339 43 S CA -0.853 57.407 58.200 0.099 0.000 1.028 43 S CB 1.994 65.265 63.200 0.119 0.000 0.906 43 S HN 0.074 nan 8.310 nan 0.000 0.528 44 P HA 0.464 nan 4.420 nan 0.000 0.286 44 P C -1.159 176.180 177.300 0.065 0.000 1.261 44 P CA -0.597 62.553 63.100 0.083 0.000 0.821 44 P CB 1.491 33.249 31.700 0.097 0.000 1.013 45 V N 2.276 122.227 119.914 0.061 0.000 2.733 45 V HA 0.551 4.656 4.120 -0.026 0.000 0.306 45 V C -0.278 175.887 176.094 0.118 0.000 1.084 45 V CA -0.219 62.087 62.300 0.009 0.000 0.905 45 V CB 2.228 34.002 31.823 -0.081 0.000 1.010 45 V HN 0.913 nan 8.190 nan 0.000 0.424 46 T N 1.306 115.931 114.554 0.117 0.000 2.927 46 T HA 0.356 4.691 4.350 -0.026 0.000 0.286 46 T C 1.062 175.968 174.700 0.344 0.000 1.040 46 T CA 0.314 62.571 62.100 0.261 0.000 1.010 46 T CB 1.547 70.555 68.868 0.234 0.000 1.177 46 T HN 0.570 nan 8.240 nan 0.000 0.546 47 T N 0.992 115.732 114.554 0.311 0.000 2.685 47 T HA -0.057 4.278 4.350 -0.026 0.000 0.268 47 T C 2.198 176.947 174.700 0.082 0.000 1.034 47 T CA 2.154 64.313 62.100 0.098 0.000 1.149 47 T CB -1.121 67.669 68.868 -0.129 0.000 0.860 47 T HN 0.867 nan 8.240 nan 0.000 0.449 48 G N 1.272 110.093 108.800 0.035 0.000 2.440 48 G HA2 -0.243 3.702 3.960 -0.026 0.000 0.218 48 G HA3 -0.243 3.702 3.960 -0.026 0.000 0.218 48 G C 1.206 176.004 174.900 -0.169 0.000 1.154 48 G CA 1.334 46.379 45.100 -0.092 0.000 0.767 48 G HN 0.471 nan 8.290 nan 0.000 0.552 49 D N -0.351 119.924 120.400 -0.208 0.000 2.097 49 D HA -0.103 4.521 4.640 -0.026 0.000 0.195 49 D C 2.107 178.285 176.300 -0.204 0.000 0.989 49 D CA 1.019 54.856 54.000 -0.271 0.000 0.827 49 D CB -0.265 40.306 40.800 -0.380 0.000 0.966 49 D HN 0.425 nan 8.370 nan 0.000 0.456 50 Y N 0.894 121.196 120.300 0.004 0.000 2.242 50 Y HA -0.012 4.523 4.550 -0.026 0.000 0.291 50 Y C 2.419 178.315 175.900 -0.007 0.000 1.137 50 Y CA 0.876 58.990 58.100 0.024 0.000 1.181 50 Y CB -0.642 37.883 38.460 0.109 0.000 0.989 50 Y HN -0.059 nan 8.280 nan 0.000 0.527 51 A N 0.132 123.020 122.820 0.113 0.000 1.902 51 A HA -0.137 4.167 4.320 -0.026 0.000 0.217 51 A C 2.471 180.059 177.584 0.007 0.000 1.181 51 A CA 1.835 53.892 52.037 0.034 0.000 0.623 51 A CB -1.255 17.741 19.000 -0.008 0.000 0.818 51 A HN 0.392 nan 8.150 nan 0.000 0.443 52 A N -0.742 122.068 122.820 -0.016 0.000 1.908 52 A HA -0.251 4.053 4.320 -0.026 0.000 0.218 52 A C 2.201 179.786 177.584 0.001 0.000 1.181 52 A CA 1.989 54.017 52.037 -0.016 0.000 0.627 52 A CB -0.601 18.377 19.000 -0.037 0.000 0.818 52 A HN 0.672 nan 8.150 nan 0.000 0.445 53 Q N -0.976 118.824 119.800 -0.000 0.000 2.119 53 Q HA -0.127 4.198 4.340 -0.026 0.000 0.201 53 Q C 1.984 178.003 176.000 0.033 0.000 0.972 53 Q CA 1.972 57.781 55.803 0.010 0.000 0.847 53 Q CB -0.252 28.492 28.738 0.010 0.000 0.903 53 Q HN 0.597 nan 8.270 nan 0.000 0.433 54 T N 0.965 115.549 114.554 0.049 0.000 2.737 54 T HA -0.100 4.234 4.350 -0.026 0.000 0.265 54 T C 1.757 176.474 174.700 0.029 0.000 1.038 54 T CA 1.376 63.502 62.100 0.044 0.000 1.144 54 T CB -0.210 68.687 68.868 0.047 0.000 0.866 54 T HN 0.265 nan 8.240 nan 0.000 0.434 55 I N 0.691 121.273 120.570 0.020 0.000 2.151 55 I HA -0.199 3.956 4.170 -0.026 0.000 0.243 55 I C 2.252 178.413 176.117 0.072 0.000 1.080 55 I CA 1.502 62.823 61.300 0.034 0.000 1.339 55 I CB -0.433 37.562 38.000 -0.007 0.000 1.039 55 I HN 0.228 nan 8.210 nan 0.000 0.409 56 I N 0.447 121.041 120.570 0.040 0.000 2.163 56 I HA -0.293 3.862 4.170 -0.026 0.000 0.240 56 I C 2.449 178.526 176.117 -0.065 0.000 1.081 56 I CA 1.607 62.913 61.300 0.010 0.000 1.353 56 I CB -0.302 37.703 38.000 0.009 0.000 1.054 56 I HN 0.139 nan 8.210 nan 0.000 0.407 57 I N 0.632 121.167 120.570 -0.058 0.000 2.252 57 I HA -0.290 3.865 4.170 -0.026 0.000 0.245 57 I C 2.245 178.268 176.117 -0.157 0.000 1.102 57 I CA 1.646 62.879 61.300 -0.111 0.000 1.385 57 I CB -0.569 37.418 38.000 -0.021 0.000 1.064 57 I HN 0.308 nan 8.210 nan 0.000 0.414 58 N N 0.855 119.506 118.700 -0.082 0.000 2.166 58 N HA -0.168 4.557 4.740 -0.026 0.000 0.186 58 N C 1.868 177.330 175.510 -0.079 0.000 1.019 58 N CA 1.434 54.429 53.050 -0.092 0.000 0.856 58 N CB -0.018 38.480 38.487 0.019 0.000 0.993 58 N HN 0.336 nan 8.380 nan 0.000 0.426 59 A N 0.485 123.295 122.820 -0.016 0.000 1.877 59 A HA -0.094 4.210 4.320 -0.026 0.000 0.216 59 A C 2.169 179.662 177.584 -0.152 0.000 1.186 59 A CA 1.070 53.085 52.037 -0.037 0.000 0.620 59 A CB -0.724 18.327 19.000 0.085 0.000 0.822 59 A HN 0.358 nan 8.150 nan 0.000 0.443 60 I N -0.610 119.826 120.570 -0.223 0.000 2.163 60 I HA -0.252 3.903 4.170 -0.026 0.000 0.243 60 I C 2.356 178.359 176.117 -0.189 0.000 1.085 60 I CA 1.342 62.466 61.300 -0.294 0.000 1.347 60 I CB -0.202 37.434 38.000 -0.607 0.000 1.044 60 I HN 0.158 nan 8.210 nan 0.000 0.408 61 K N 0.425 120.641 120.400 -0.307 0.000 2.155 61 K HA -0.004 4.301 4.320 -0.026 0.000 0.203 61 K C 2.260 178.794 176.600 -0.109 0.000 1.052 61 K CA 0.939 56.993 56.287 -0.389 0.000 0.948 61 K CB -0.291 31.584 32.500 -1.042 0.000 0.728 61 K HN 0.204 nan 8.250 nan 0.000 0.448 62 S N 1.582 117.237 115.700 -0.075 0.000 2.382 62 S HA -0.060 4.394 4.470 -0.026 0.000 0.228 62 S C 1.531 176.051 174.600 -0.134 0.000 1.027 62 S CA 1.010 59.223 58.200 0.022 0.000 0.991 62 S CB -0.076 63.097 63.200 -0.044 0.000 0.823 62 S HN 0.346 nan 8.310 nan 0.000 0.469 63 N N -0.249 118.277 118.700 -0.290 0.000 2.405 63 N HA 0.133 4.857 4.740 -0.026 0.000 0.175 63 N C -0.784 174.256 175.510 -0.782 0.000 1.051 63 N CA 0.634 53.336 53.050 -0.581 0.000 0.899 63 N CB 0.403 38.441 38.487 -0.749 0.000 1.000 63 N HN 0.309 nan 8.380 nan 0.000 0.451 64 F N -0.351 119.589 119.950 -0.017 0.000 2.971 64 F HA 0.361 4.871 4.527 -0.028 0.000 0.373 64 F C -2.071 173.719 175.800 -0.017 0.000 1.288 64 F CA -1.709 56.300 58.000 0.016 0.000 1.204 64 F CB 1.766 40.817 39.000 0.085 0.000 1.852 64 F HN -0.224 nan 8.300 nan 0.000 0.624 65 P HA -0.131 nan 4.420 nan 0.000 0.219 65 P C 0.748 178.080 177.300 0.053 0.000 1.146 65 P CA 1.552 64.734 63.100 0.137 0.000 0.808 65 P CB 0.360 32.147 31.700 0.146 0.000 0.779 66 D N -1.733 118.705 120.400 0.064 0.000 2.349 66 D HA 0.042 4.666 4.640 -0.026 0.000 0.214 66 D C 0.023 176.316 176.300 -0.011 0.000 1.063 66 D CA 0.249 54.261 54.000 0.020 0.000 0.847 66 D CB -0.154 40.670 40.800 0.041 0.000 0.933 66 D HN 0.170 nan 8.370 nan 0.000 0.513 67 D N 1.549 121.962 120.400 0.022 0.000 2.399 67 D HA 0.104 4.728 4.640 -0.026 0.000 0.241 67 D C 0.365 176.662 176.300 -0.005 0.000 1.133 67 D CA 0.407 54.448 54.000 0.069 0.000 0.890 67 D CB 1.108 42.061 40.800 0.255 0.000 1.201 67 D HN -0.153 nan 8.370 nan 0.000 0.432 68 K N 0.505 120.909 120.400 0.007 0.000 2.143 68 K HA 0.611 4.916 4.320 -0.026 0.000 0.272 68 K C -0.910 175.796 176.600 0.177 0.000 1.001 68 K CA -0.792 55.431 56.287 -0.106 0.000 0.915 68 K CB 1.594 33.727 32.500 -0.611 0.000 1.047 68 K HN 0.089 nan 8.250 nan 0.000 0.458 69 V N 2.336 122.370 119.914 0.200 0.000 2.686 69 V HA 0.233 4.338 4.120 -0.026 0.000 0.306 69 V C -0.816 175.487 176.094 0.348 0.000 1.065 69 V CA -1.056 61.441 62.300 0.330 0.000 0.894 69 V CB 2.027 33.969 31.823 0.199 0.000 1.004 69 V HN 0.446 nan 8.190 nan 0.000 0.424 70 V N 3.684 123.850 119.914 0.419 0.000 2.304 70 V HA 0.756 4.860 4.120 -0.026 0.000 0.269 70 V C 0.724 176.929 176.094 0.184 0.000 1.036 70 V CA -0.055 62.434 62.300 0.316 0.000 0.840 70 V CB 1.048 33.114 31.823 0.405 0.000 1.036 70 V HN 0.992 nan 8.190 nan 0.000 0.466 71 G N 2.288 111.099 108.800 0.018 0.000 2.482 71 G HA2 0.480 4.424 3.960 -0.026 0.000 0.317 71 G HA3 0.480 4.424 3.960 -0.026 0.000 0.317 71 G C 0.322 174.980 174.900 -0.404 0.000 1.241 71 G CA -0.292 44.717 45.100 -0.152 0.000 0.967 71 G HN 0.625 nan 8.290 nan 0.000 0.482 72 E N 0.153 119.936 120.200 -0.694 0.000 2.285 72 E HA -0.032 4.302 4.350 -0.026 0.000 0.194 72 E C 0.064 176.439 176.600 -0.376 0.000 0.997 72 E CA 0.611 56.486 56.400 -0.875 0.000 0.845 72 E CB 0.238 29.257 29.700 -1.135 0.000 0.782 72 E HN 0.508 nan 8.360 nan 0.000 0.491 73 E N 0.412 120.465 120.200 -0.246 0.000 2.227 73 E HA 0.310 4.644 4.350 -0.026 0.000 0.268 73 E C -0.801 175.827 176.600 0.048 0.000 0.990 73 E CA -0.499 55.852 56.400 -0.081 0.000 0.856 73 E CB 1.857 31.437 29.700 -0.199 0.000 1.159 73 E HN -0.051 nan 8.360 nan 0.000 0.401 74 S N -0.401 115.383 115.700 0.140 0.000 2.570 74 S HA 0.291 4.746 4.470 -0.026 0.000 0.286 74 S C 0.279 174.931 174.600 0.086 0.000 1.099 74 S CA -0.269 57.986 58.200 0.092 0.000 0.913 74 S CB 1.157 64.382 63.200 0.042 0.000 1.085 74 S HN 0.445 nan 8.310 nan 0.000 0.480 75 S N 1.758 117.455 115.700 -0.006 0.000 2.556 75 S HA 0.190 4.645 4.470 -0.026 0.000 0.216 75 S C 0.554 175.094 174.600 -0.099 0.000 0.970 75 S CA 0.158 58.299 58.200 -0.100 0.000 0.912 75 S CB -0.662 62.479 63.200 -0.097 0.000 0.790 75 S HN 0.999 nan 8.310 nan 0.000 0.504 76 S N 0.645 116.311 115.700 -0.057 0.000 2.560 76 S HA 0.511 4.966 4.470 -0.026 0.000 0.284 76 S C 1.460 176.017 174.600 -0.072 0.000 1.327 76 S CA 0.115 58.283 58.200 -0.053 0.000 1.055 76 S CB 0.290 63.472 63.200 -0.030 0.000 0.868 76 S HN 1.495 nan 8.310 nan 0.000 0.506 77 G N 1.832 110.590 108.800 -0.070 0.000 2.267 77 G HA2 -0.252 3.692 3.960 -0.026 0.000 0.257 77 G HA3 -0.252 3.692 3.960 -0.026 0.000 0.257 77 G C 0.060 174.883 174.900 -0.128 0.000 0.998 77 G CA 0.183 45.232 45.100 -0.084 0.000 0.620 77 G HN 0.797 nan 8.290 nan 0.000 0.529 78 L N 2.599 123.721 121.223 -0.167 0.000 2.462 78 L HA 0.402 4.727 4.340 -0.026 0.000 0.272 78 L C 1.528 178.348 176.870 -0.084 0.000 1.166 78 L CA 0.230 54.943 54.840 -0.213 0.000 0.880 78 L CB 0.855 42.770 42.059 -0.239 0.000 1.142 78 L HN 0.515 nan 8.230 nan 0.000 0.473 79 S N 0.956 116.635 115.700 -0.036 0.000 2.608 79 S HA 0.076 4.531 4.470 -0.026 0.000 0.261 79 S C 0.661 175.292 174.600 0.052 0.000 1.314 79 S CA -0.802 57.409 58.200 0.018 0.000 0.992 79 S CB 1.251 64.477 63.200 0.044 0.000 0.935 79 S HN 0.577 nan 8.310 nan 0.000 0.564 80 D N 1.305 121.722 120.400 0.028 0.000 2.117 80 D HA -0.045 4.580 4.640 -0.026 0.000 0.197 80 D C 2.218 178.536 176.300 0.030 0.000 0.987 80 D CA 1.785 55.797 54.000 0.021 0.000 0.829 80 D CB -0.868 39.936 40.800 0.007 0.000 0.961 80 D HN 0.704 nan 8.370 nan 0.000 0.460 81 A N 0.111 122.958 122.820 0.045 0.000 1.908 81 A HA -0.190 4.115 4.320 -0.026 0.000 0.218 81 A C 2.149 179.759 177.584 0.043 0.000 1.181 81 A CA 1.054 53.114 52.037 0.039 0.000 0.627 81 A CB -1.008 18.020 19.000 0.047 0.000 0.818 81 A HN 0.255 nan 8.150 nan 0.000 0.445 82 F N 0.497 120.422 119.950 -0.041 0.000 2.102 82 F HA -0.151 4.361 4.527 -0.025 0.000 0.298 82 F C 2.330 178.089 175.800 -0.067 0.000 1.105 82 F CA 1.965 59.935 58.000 -0.051 0.000 1.239 82 F CB -0.184 38.773 39.000 -0.071 0.000 0.991 82 F HN 0.036 nan 8.300 nan 0.000 0.474 83 V N 0.110 120.069 119.914 0.074 0.000 2.343 83 V HA -0.318 3.787 4.120 -0.026 0.000 0.247 83 V C 2.619 178.674 176.094 -0.065 0.000 1.051 83 V CA 1.980 64.275 62.300 -0.009 0.000 1.036 83 V CB -1.231 30.594 31.823 0.004 0.000 0.654 83 V HN 0.576 nan 8.190 nan 0.000 0.451 84 S N 1.039 116.707 115.700 -0.055 0.000 2.382 84 S HA -0.122 4.332 4.470 -0.026 0.000 0.228 84 S C 2.080 176.619 174.600 -0.102 0.000 1.027 84 S CA 1.552 59.715 58.200 -0.062 0.000 0.991 84 S CB -0.886 62.290 63.200 -0.041 0.000 0.823 84 S HN 0.548 nan 8.310 nan 0.000 0.469 85 G N 1.703 110.404 108.800 -0.165 0.000 2.408 85 G HA2 -0.011 3.934 3.960 -0.026 0.000 0.217 85 G HA3 -0.011 3.934 3.960 -0.026 0.000 0.217 85 G C 1.409 176.181 174.900 -0.213 0.000 1.150 85 G CA 0.843 45.815 45.100 -0.214 0.000 0.776 85 G HN 0.572 nan 8.290 nan 0.000 0.542 86 I N 0.077 120.505 120.570 -0.237 0.000 2.127 86 I HA -0.161 3.993 4.170 -0.026 0.000 0.241 86 I C 2.583 178.649 176.117 -0.085 0.000 1.075 86 I CA 0.744 61.959 61.300 -0.142 0.000 1.334 86 I CB -0.272 37.675 38.000 -0.088 0.000 1.040 86 I HN 0.177 nan 8.210 nan 0.000 0.405 87 L N 1.354 122.533 121.223 -0.074 0.000 2.012 87 L HA -0.261 4.064 4.340 -0.026 0.000 0.210 87 L C 2.200 179.036 176.870 -0.057 0.000 1.073 87 L CA 2.076 56.885 54.840 -0.051 0.000 0.748 87 L CB -0.993 41.042 42.059 -0.039 0.000 0.891 87 L HN 0.250 nan 8.230 nan 0.000 0.431 88 N N -0.459 118.201 118.700 -0.068 0.000 2.069 88 N HA -0.221 4.503 4.740 -0.026 0.000 0.191 88 N C 1.740 177.211 175.510 -0.066 0.000 1.031 88 N CA 1.686 54.698 53.050 -0.064 0.000 0.852 88 N CB -0.132 38.311 38.487 -0.072 0.000 1.018 88 N HN 0.406 nan 8.380 nan 0.000 0.423 89 E N 0.287 120.441 120.200 -0.077 0.000 2.110 89 E HA -0.127 4.207 4.350 -0.026 0.000 0.193 89 E C 2.193 178.755 176.600 -0.064 0.000 0.988 89 E CA 0.695 57.055 56.400 -0.068 0.000 0.804 89 E CB -0.271 29.389 29.700 -0.066 0.000 0.745 89 E HN 0.553 nan 8.360 nan 0.000 0.458 90 I N 1.225 121.755 120.570 -0.065 0.000 2.142 90 I HA -0.272 3.882 4.170 -0.026 0.000 0.240 90 I C 2.210 178.280 176.117 -0.078 0.000 1.078 90 I CA 1.143 62.397 61.300 -0.077 0.000 1.343 90 I CB -0.247 37.716 38.000 -0.062 0.000 1.046 90 I HN -0.020 nan 8.210 nan 0.000 0.405 91 K N 1.047 121.411 120.400 -0.059 0.000 2.148 91 K HA -0.037 4.268 4.320 -0.026 0.000 0.204 91 K C 2.141 178.715 176.600 -0.044 0.000 1.050 91 K CA 1.434 57.692 56.287 -0.049 0.000 0.942 91 K CB -0.665 31.813 32.500 -0.037 0.000 0.724 91 K HN 0.322 nan 8.250 nan 0.000 0.446 92 A N 1.646 124.439 122.820 -0.045 0.000 1.930 92 A HA -0.209 4.096 4.320 -0.026 0.000 0.217 92 A C 2.151 179.715 177.584 -0.033 0.000 1.175 92 A CA 1.912 53.928 52.037 -0.036 0.000 0.627 92 A CB -0.679 18.298 19.000 -0.038 0.000 0.815 92 A HN 0.421 nan 8.150 nan 0.000 0.443 93 N N 0.234 118.904 118.700 -0.050 0.000 2.120 93 N HA -0.161 4.563 4.740 -0.026 0.000 0.188 93 N C 1.182 176.671 175.510 -0.036 0.000 1.024 93 N CA 1.786 54.803 53.050 -0.055 0.000 0.852 93 N CB -0.251 38.177 38.487 -0.099 0.000 1.003 93 N HN 0.372 nan 8.380 nan 0.000 0.424 94 D N 0.310 120.670 120.400 -0.067 0.000 2.123 94 D HA -0.180 4.445 4.640 -0.026 0.000 0.196 94 D C 1.639 177.954 176.300 0.026 0.000 0.992 94 D CA 0.767 54.745 54.000 -0.038 0.000 0.833 94 D CB -0.353 40.408 40.800 -0.065 0.000 0.954 94 D HN 0.442 nan 8.370 nan 0.000 0.455 95 E N 0.794 120.997 120.200 0.005 0.000 2.110 95 E HA -0.121 4.214 4.350 -0.026 0.000 0.193 95 E C 2.114 178.721 176.600 0.013 0.000 0.988 95 E CA 0.599 57.003 56.400 0.006 0.000 0.804 95 E CB 0.140 29.836 29.700 -0.007 0.000 0.745 95 E HN 0.105 nan 8.360 nan 0.000 0.458 96 V N 0.370 120.299 119.914 0.024 0.000 2.346 96 V HA -0.213 3.891 4.120 -0.026 0.000 0.244 96 V C 2.277 178.407 176.094 0.060 0.000 1.037 96 V CA 1.750 64.066 62.300 0.027 0.000 1.029 96 V CB -0.874 30.968 31.823 0.031 0.000 0.663 96 V HN 0.283 nan 8.190 nan 0.000 0.454 97 Y N 2.124 122.413 120.300 -0.018 0.000 2.128 97 Y HA -0.256 4.283 4.550 -0.018 0.000 0.284 97 Y C 2.440 178.356 175.900 0.025 0.000 1.154 97 Y CA 2.128 60.265 58.100 0.062 0.000 1.149 97 Y CB -0.269 38.183 38.460 -0.014 0.000 0.976 97 Y HN 0.301 nan 8.280 nan 0.000 0.505 98 N N 0.314 119.103 118.700 0.148 0.000 2.443 98 N HA -0.127 4.597 4.740 -0.026 0.000 0.184 98 N C 1.420 176.891 175.510 -0.065 0.000 1.037 98 N CA 1.231 54.315 53.050 0.057 0.000 0.896 98 N CB -0.211 38.327 38.487 0.084 0.000 0.959 98 N HN 0.470 nan 8.380 nan 0.000 0.442 99 K N 0.239 120.571 120.400 -0.114 0.000 2.103 99 K HA 0.064 4.368 4.320 -0.026 0.000 0.204 99 K C 0.882 177.320 176.600 -0.272 0.000 1.052 99 K CA 0.998 57.193 56.287 -0.154 0.000 0.945 99 K CB 0.113 32.531 32.500 -0.138 0.000 0.722 99 K HN 0.322 nan 8.250 nan 0.000 0.443 100 N N -0.839 117.552 118.700 -0.515 0.000 2.382 100 N HA 0.004 4.729 4.740 -0.026 0.000 0.200 100 N C 0.619 175.620 175.510 -0.849 0.000 1.122 100 N CA 0.521 53.089 53.050 -0.805 0.000 0.870 100 N CB 0.430 38.164 38.487 -1.255 0.000 1.176 100 N HN 0.190 nan 8.380 nan 0.000 0.474 101 Y N 1.147 121.245 120.300 -0.337 0.000 2.584 101 Y HA 0.379 4.901 4.550 -0.047 0.000 0.254 101 Y C 0.558 176.268 175.900 -0.316 0.000 1.177 101 Y CA -0.771 57.058 58.100 -0.451 0.000 1.216 101 Y CB 0.123 38.053 38.460 -0.885 0.000 1.172 101 Y HN -0.246 nan 8.280 nan 0.000 0.529 102 K N 1.937 122.307 120.400 -0.050 0.000 2.489 102 K HA 0.010 4.314 4.320 -0.026 0.000 0.278 102 K C 0.089 176.807 176.600 0.197 0.000 1.000 102 K CA 0.011 56.400 56.287 0.170 0.000 1.012 102 K CB 0.479 33.056 32.500 0.129 0.000 0.903 102 K HN -0.127 nan 8.250 nan 0.000 0.485 103 K N 3.161 123.745 120.400 0.306 0.000 2.240 103 K HA 0.071 4.376 4.320 -0.026 0.000 0.271 103 K C -1.129 175.608 176.600 0.228 0.000 1.018 103 K CA -0.503 55.924 56.287 0.233 0.000 0.874 103 K CB 1.053 33.693 32.500 0.233 0.000 1.098 103 K HN 0.471 nan 8.250 nan 0.000 0.458 104 D N 3.173 123.663 120.400 0.150 0.000 2.458 104 D HA 0.025 4.650 4.640 -0.026 0.000 0.243 104 D C -0.473 175.909 176.300 0.135 0.000 1.146 104 D CA 0.982 55.056 54.000 0.123 0.000 0.877 104 D CB 0.426 41.273 40.800 0.079 0.000 1.176 104 D HN 0.670 nan 8.370 nan 0.000 0.461 105 D N 1.752 122.220 120.400 0.113 0.000 2.835 105 D HA -0.249 4.375 4.640 -0.026 0.000 0.230 105 D C -1.383 174.991 176.300 0.124 0.000 1.130 105 D CA 0.558 54.609 54.000 0.084 0.000 0.738 105 D CB -1.356 39.485 40.800 0.068 0.000 1.090 105 D HN 0.300 nan 8.370 nan 0.000 0.433 106 F N 0.235 120.184 119.950 -0.002 0.000 2.547 106 F HA 0.580 5.099 4.527 -0.013 0.000 0.316 106 F C -1.272 174.488 175.800 -0.066 0.000 1.121 106 F CA -0.904 57.057 58.000 -0.065 0.000 0.911 106 F CB 1.133 40.081 39.000 -0.087 0.000 1.179 106 F HN -0.114 nan 8.300 nan 0.000 0.443 107 L N 6.942 127.434 121.223 -1.218 0.000 2.313 107 L HA 0.381 4.706 4.340 -0.026 0.000 0.283 107 L C -0.202 176.095 176.870 -0.954 0.000 1.013 107 L CA -0.474 53.923 54.840 -0.740 0.000 0.816 107 L CB 1.631 43.417 42.059 -0.455 0.000 1.236 107 L HN 0.745 nan 8.230 nan 0.000 0.419 108 F N 0.162 119.928 119.950 -0.307 0.000 2.698 108 F HA 0.057 4.563 4.527 -0.034 0.000 0.295 108 F C 1.270 177.019 175.800 -0.085 0.000 1.124 108 F CA 0.092 58.028 58.000 -0.107 0.000 1.426 108 F CB 0.626 39.656 39.000 0.050 0.000 1.120 108 F HN 0.530 nan 8.300 nan 0.000 0.583 109 T N -1.886 112.713 114.554 0.075 0.000 2.843 109 T HA 0.622 4.957 4.350 -0.026 0.000 0.302 109 T C -0.916 173.799 174.700 0.026 0.000 1.232 109 T CA -0.871 61.276 62.100 0.078 0.000 1.009 109 T CB 2.664 71.587 68.868 0.092 0.000 1.254 109 T HN 0.089 nan 8.240 nan 0.000 0.504 110 N N -0.742 117.988 118.700 0.049 0.000 3.439 110 N HA 0.334 5.059 4.740 -0.026 0.000 0.313 110 N C -0.084 175.422 175.510 -0.006 0.000 1.598 110 N CA -0.744 52.307 53.050 0.002 0.000 0.830 110 N CB -0.069 38.404 38.487 -0.024 0.000 1.849 110 N HN 0.522 nan 8.380 nan 0.000 0.598 111 D N -0.416 119.959 120.400 -0.042 0.000 2.144 111 D HA -0.183 4.441 4.640 -0.026 0.000 0.199 111 D C 1.187 177.417 176.300 -0.117 0.000 0.984 111 D CA 1.366 55.329 54.000 -0.061 0.000 0.834 111 D CB 0.212 40.973 40.800 -0.066 0.000 0.955 111 D HN 0.662 nan 8.370 nan 0.000 0.465 112 Q N -0.566 119.111 119.800 -0.205 0.000 2.123 112 Q HA -0.101 4.224 4.340 -0.026 0.000 0.199 112 Q C -0.089 175.534 176.000 -0.627 0.000 0.966 112 Q CA 0.855 56.376 55.803 -0.471 0.000 0.845 112 Q CB 0.236 28.573 28.738 -0.667 0.000 0.907 112 Q HN 0.091 nan 8.270 nan 0.000 0.439 113 F N 0.640 120.600 119.950 0.017 0.000 2.550 113 F HA 0.343 4.854 4.527 -0.026 0.000 0.348 113 F C -1.992 173.821 175.800 0.022 0.000 1.219 113 F CA -2.446 55.576 58.000 0.037 0.000 1.203 113 F CB 1.713 40.738 39.000 0.042 0.000 1.436 113 F HN 0.069 nan 8.300 nan 0.000 0.541 114 P HA -0.014 nan 4.420 nan 0.000 0.235 114 P C 0.598 177.948 177.300 0.083 0.000 1.177 114 P CA 0.375 63.525 63.100 0.084 0.000 0.785 114 P CB 0.849 32.572 31.700 0.039 0.000 0.885 115 L N -0.364 120.923 121.223 0.106 0.000 3.713 115 L HA -0.186 4.138 4.340 -0.026 0.000 0.499 115 L C 0.977 177.872 176.870 0.041 0.000 1.281 115 L CA 1.037 55.922 54.840 0.076 0.000 0.796 115 L CB -2.163 39.939 42.059 0.071 0.000 1.535 115 L HN 0.137 nan 8.230 nan 0.000 0.851 116 K N -1.150 119.272 120.400 0.037 0.000 2.424 116 K HA 0.272 4.577 4.320 -0.026 0.000 0.198 116 K C 0.822 177.429 176.600 0.011 0.000 1.190 116 K CA 0.510 56.808 56.287 0.018 0.000 0.935 116 K CB 0.458 32.967 32.500 0.015 0.000 1.087 116 K HN 0.613 nan 8.250 nan 0.000 0.524 117 S N -0.340 115.369 115.700 0.015 0.000 2.718 117 S HA 0.287 4.742 4.470 -0.026 0.000 0.300 117 S C 1.238 175.841 174.600 0.004 0.000 1.117 117 S CA -0.897 57.307 58.200 0.007 0.000 1.002 117 S CB 1.015 64.220 63.200 0.008 0.000 1.092 117 S HN 0.174 nan 8.310 nan 0.000 0.542 118 L N 0.243 121.464 121.223 -0.003 0.000 2.131 118 L HA -0.056 4.269 4.340 -0.026 0.000 0.210 118 L C 2.528 179.393 176.870 -0.007 0.000 1.092 118 L CA 1.148 55.984 54.840 -0.008 0.000 0.759 118 L CB -0.689 41.363 42.059 -0.011 0.000 0.903 118 L HN 0.648 nan 8.230 nan 0.000 0.435 119 E N 0.250 120.448 120.200 -0.004 0.000 2.150 119 E HA -0.169 4.165 4.350 -0.026 0.000 0.193 119 E C 1.769 178.371 176.600 0.003 0.000 0.985 119 E CA 0.885 57.281 56.400 -0.007 0.000 0.814 119 E CB -0.196 29.501 29.700 -0.004 0.000 0.752 119 E HN 0.462 nan 8.360 nan 0.000 0.466 120 D N 0.371 120.785 120.400 0.023 0.000 2.104 120 D HA -0.122 4.503 4.640 -0.026 0.000 0.194 120 D C 2.128 178.452 176.300 0.041 0.000 0.994 120 D CA 0.766 54.800 54.000 0.056 0.000 0.830 120 D CB -0.196 40.647 40.800 0.072 0.000 0.959 120 D HN 0.009 nan 8.370 nan 0.000 0.452 121 V N 1.222 121.148 119.914 0.020 0.000 2.255 121 V HA -0.272 3.832 4.120 -0.026 0.000 0.247 121 V C 2.534 178.622 176.094 -0.010 0.000 1.051 121 V CA 1.739 64.045 62.300 0.010 0.000 1.018 121 V CB -0.406 31.417 31.823 0.000 0.000 0.641 121 V HN 0.154 nan 8.190 nan 0.000 0.445 122 R N -0.439 120.043 120.500 -0.030 0.000 2.091 122 R HA -0.238 4.086 4.340 -0.026 0.000 0.238 122 R C 2.463 178.704 176.300 -0.097 0.000 1.136 122 R CA 1.961 58.027 56.100 -0.057 0.000 0.959 122 R CB -0.426 29.841 30.300 -0.054 0.000 0.856 122 R HN 0.645 nan 8.270 nan 0.000 0.437 123 Q N 0.634 120.368 119.800 -0.111 0.000 2.050 123 Q HA -0.182 4.143 4.340 -0.026 0.000 0.202 123 Q C 2.012 177.792 176.000 -0.366 0.000 0.980 123 Q CA 1.405 57.062 55.803 -0.243 0.000 0.840 123 Q CB 0.105 28.767 28.738 -0.127 0.000 0.898 123 Q HN 0.229 nan 8.270 nan 0.000 0.424 124 I N 0.884 121.394 120.570 -0.100 0.000 2.252 124 I HA -0.256 3.899 4.170 -0.026 0.000 0.245 124 I C 2.405 178.546 176.117 0.039 0.000 1.102 124 I CA 1.143 62.468 61.300 0.042 0.000 1.385 124 I CB -1.045 37.001 38.000 0.078 0.000 1.064 124 I HN 0.348 nan 8.210 nan 0.000 0.414 125 I N 0.986 121.561 120.570 0.010 0.000 2.208 125 I HA -0.323 3.831 4.170 -0.026 0.000 0.245 125 I C 1.892 178.024 176.117 0.024 0.000 1.097 125 I CA 1.520 62.850 61.300 0.050 0.000 1.363 125 I CB -0.434 37.608 38.000 0.069 0.000 1.051 125 I HN 0.196 nan 8.210 nan 0.000 0.413 126 D N 0.324 120.682 120.400 -0.070 0.000 2.312 126 D HA -0.116 4.509 4.640 -0.026 0.000 0.211 126 D C 1.846 178.115 176.300 -0.052 0.000 0.964 126 D CA 0.920 54.868 54.000 -0.087 0.000 0.877 126 D CB -0.181 40.520 40.800 -0.165 0.000 0.924 126 D HN 0.235 nan 8.370 nan 0.000 0.515 127 F N 0.896 120.851 119.950 0.009 0.000 2.494 127 F HA 0.045 4.557 4.527 -0.025 0.000 0.298 127 F C 2.406 178.224 175.800 0.030 0.000 1.106 127 F CA 0.411 58.415 58.000 0.006 0.000 1.452 127 F CB -0.693 38.278 39.000 -0.048 0.000 1.085 127 F HN -0.033 nan 8.300 nan 0.000 0.569 128 G N -0.002 108.907 108.800 0.181 0.000 3.155 128 G HA2 -0.165 3.780 3.960 -0.026 0.000 0.213 128 G HA3 -0.165 3.780 3.960 -0.026 0.000 0.213 128 G C 1.035 176.007 174.900 0.119 0.000 1.196 128 G CA 0.222 45.401 45.100 0.130 0.000 0.846 128 G HN 0.389 nan 8.290 nan 0.000 0.516 129 N N -0.555 118.233 118.700 0.146 0.000 2.276 129 N HA 0.037 4.761 4.740 -0.026 0.000 0.212 129 N C -0.029 175.583 175.510 0.170 0.000 1.127 129 N CA -1.023 52.100 53.050 0.121 0.000 0.834 129 N CB -0.217 38.325 38.487 0.093 0.000 1.014 129 N HN 0.214 nan 8.380 nan 0.000 0.491 130 Y N 1.519 121.848 120.300 0.048 0.000 2.457 130 Y HA 0.124 4.658 4.550 -0.026 0.000 0.341 130 Y C 1.087 176.960 175.900 -0.045 0.000 1.240 130 Y CA -0.072 58.026 58.100 -0.004 0.000 1.437 130 Y CB 0.947 39.395 38.460 -0.020 0.000 1.328 130 Y HN 0.046 nan 8.280 nan 0.000 0.588 131 E N 3.197 123.006 120.200 -0.651 0.000 2.476 131 E HA 0.219 4.554 4.350 -0.026 0.000 0.196 131 E C 1.038 177.201 176.600 -0.728 0.000 1.029 131 E CA 0.579 56.675 56.400 -0.508 0.000 0.896 131 E CB -0.175 29.333 29.700 -0.320 0.000 1.012 131 E HN 0.961 nan 8.360 nan 0.000 0.475 132 G N 0.611 108.561 108.800 -1.416 0.000 2.598 132 G HA2 -0.026 3.919 3.960 -0.026 0.000 0.244 132 G HA3 -0.026 3.919 3.960 -0.026 0.000 0.244 132 G C 0.419 174.838 174.900 -0.802 0.000 1.302 132 G CA -0.178 44.115 45.100 -1.345 0.000 0.903 132 G HN 0.783 nan 8.290 nan 0.000 0.575 133 G N -2.327 106.287 108.800 -0.311 0.000 2.316 133 G HA2 0.462 4.406 3.960 -0.026 0.000 0.349 133 G HA3 0.462 4.406 3.960 -0.026 0.000 0.349 133 G C 0.355 175.322 174.900 0.112 0.000 1.274 133 G CA 0.775 45.827 45.100 -0.080 0.000 1.018 133 G HN 1.891 nan 8.290 nan 0.000 0.486 134 R N 0.207 120.748 120.500 0.069 0.000 2.161 134 R HA 0.267 4.592 4.340 -0.026 0.000 0.213 134 R C 0.865 177.228 176.300 0.104 0.000 1.055 134 R CA 1.650 57.799 56.100 0.083 0.000 0.996 134 R CB -0.153 30.168 30.300 0.035 0.000 0.901 134 R HN 0.489 nan 8.270 nan 0.000 0.456 135 K N -0.417 120.052 120.400 0.114 0.000 2.267 135 K HA 0.561 4.866 4.320 -0.026 0.000 0.246 135 K C -0.445 176.249 176.600 0.158 0.000 0.954 135 K CA -0.356 55.995 56.287 0.106 0.000 0.824 135 K CB 1.847 34.391 32.500 0.072 0.000 1.167 135 K HN 0.286 nan 8.250 nan 0.000 0.431 136 G N 1.266 110.132 108.800 0.109 0.000 2.760 136 G HA2 -0.263 3.681 3.960 -0.026 0.000 0.246 136 G HA3 -0.263 3.681 3.960 -0.026 0.000 0.246 136 G C -1.037 173.933 174.900 0.116 0.000 1.359 136 G CA -0.600 44.558 45.100 0.098 0.000 0.861 136 G HN 0.648 nan 8.290 nan 0.000 0.541 137 R N -0.183 120.347 120.500 0.049 0.000 2.346 137 R HA 0.725 5.050 4.340 -0.026 0.000 0.311 137 R C -0.378 175.949 176.300 0.044 0.000 0.983 137 R CA -0.498 55.560 56.100 -0.070 0.000 0.880 137 R CB 0.457 30.655 30.300 -0.170 0.000 1.100 137 R HN 1.291 nan 8.270 nan 0.000 0.453 138 F N 1.116 120.966 119.950 -0.167 0.000 2.678 138 F HA 0.544 5.056 4.527 -0.024 0.000 0.308 138 F C -2.015 173.705 175.800 -0.133 0.000 1.118 138 F CA -1.557 56.393 58.000 -0.083 0.000 0.959 138 F CB 0.674 39.769 39.000 0.158 0.000 1.305 138 F HN 0.345 nan 8.300 nan 0.000 0.443 139 W N 1.590 122.985 121.300 0.159 0.000 2.381 139 W HA 0.604 5.246 4.660 -0.029 0.000 0.329 139 W C -0.602 176.077 176.519 0.267 0.000 1.157 139 W CA -0.644 56.748 57.345 0.078 0.000 1.240 139 W CB 1.590 31.084 29.460 0.057 0.000 1.199 139 W HN 0.830 nan 8.180 nan 0.000 0.579 140 C N 5.951 125.490 119.300 0.398 0.000 2.346 140 C HA 0.750 5.195 4.460 -0.026 0.000 0.326 140 C C -1.143 174.045 174.990 0.329 0.000 1.224 140 C CA -0.764 58.496 59.018 0.403 0.000 1.408 140 C CB -0.903 27.035 27.740 0.329 0.000 2.089 140 C HN 0.572 nan 8.230 nan 0.000 0.456 141 L N 5.576 126.966 121.223 0.279 0.000 2.365 141 L HA 0.736 5.060 4.340 -0.026 0.000 0.273 141 L C -0.974 175.958 176.870 0.104 0.000 1.000 141 L CA 0.397 55.345 54.840 0.180 0.000 0.819 141 L CB 1.769 43.896 42.059 0.113 0.000 1.284 141 L HN 0.683 nan 8.230 nan 0.000 0.418 142 D N 6.054 126.533 120.400 0.131 0.000 2.446 142 D HA 0.443 5.068 4.640 -0.026 0.000 0.251 142 D C -2.041 174.288 176.300 0.048 0.000 1.137 142 D CA -1.955 52.090 54.000 0.076 0.000 0.890 142 D CB 1.995 42.957 40.800 0.270 0.000 1.071 142 D HN 0.345 nan 8.370 nan 0.000 0.528 143 P HA -0.018 nan 4.420 nan 0.000 0.216 143 P C 0.359 177.648 177.300 -0.019 0.000 1.153 143 P CA 0.709 63.793 63.100 -0.026 0.000 0.848 143 P CB 0.859 32.507 31.700 -0.086 0.000 0.787 144 I N 0.104 120.635 120.570 -0.064 0.000 2.411 144 I HA 0.258 4.412 4.170 -0.026 0.000 0.284 144 I C -0.513 175.635 176.117 0.053 0.000 1.012 144 I CA -0.759 60.512 61.300 -0.048 0.000 1.119 144 I CB 1.808 39.612 38.000 -0.326 0.000 1.261 144 I HN -0.232 nan 8.210 nan 0.000 0.448 145 D N 5.143 125.641 120.400 0.163 0.000 2.317 145 D HA 0.519 5.143 4.640 -0.026 0.000 0.234 145 D C 0.666 177.099 176.300 0.221 0.000 1.112 145 D CA 0.292 54.404 54.000 0.187 0.000 0.840 145 D CB 0.985 41.897 40.800 0.186 0.000 1.078 145 D HN 0.795 nan 8.370 nan 0.000 0.486 146 G N 2.812 111.734 108.800 0.203 0.000 2.303 146 G HA2 -0.275 3.670 3.960 -0.026 0.000 0.260 146 G HA3 -0.275 3.670 3.960 -0.026 0.000 0.260 146 G C 1.057 176.105 174.900 0.247 0.000 1.106 146 G CA 0.218 45.458 45.100 0.234 0.000 0.900 146 G HN 0.555 nan 8.290 nan 0.000 0.495 147 T N -0.028 114.636 114.554 0.184 0.000 2.778 147 T HA -0.127 4.208 4.350 -0.026 0.000 0.269 147 T C 2.438 177.271 174.700 0.222 0.000 1.050 147 T CA 1.750 63.947 62.100 0.162 0.000 1.137 147 T CB -0.122 68.799 68.868 0.088 0.000 0.860 147 T HN 0.638 nan 8.240 nan 0.000 0.468 148 K N 0.460 120.983 120.400 0.204 0.000 2.097 148 K HA 0.004 4.308 4.320 -0.026 0.000 0.205 148 K C 2.700 179.395 176.600 0.159 0.000 1.050 148 K CA 1.069 57.454 56.287 0.164 0.000 0.938 148 K CB -0.445 32.143 32.500 0.147 0.000 0.718 148 K HN 0.389 nan 8.250 nan 0.000 0.442 149 G N 1.322 110.245 108.800 0.205 0.000 2.446 149 G HA2 -0.288 3.657 3.960 -0.026 0.000 0.217 149 G HA3 -0.288 3.657 3.960 -0.026 0.000 0.217 149 G C 1.334 176.380 174.900 0.243 0.000 1.168 149 G CA 0.543 45.775 45.100 0.221 0.000 0.771 149 G HN 0.230 nan 8.290 nan 0.000 0.551 150 F N 1.189 121.191 119.950 0.086 0.000 2.063 150 F HA -0.094 4.417 4.527 -0.027 0.000 0.298 150 F C 2.361 178.124 175.800 -0.063 0.000 1.109 150 F CA 1.543 59.468 58.000 -0.125 0.000 1.212 150 F CB -0.263 38.509 39.000 -0.380 0.000 0.973 150 F HN 0.055 nan 8.300 nan 0.000 0.480 151 L N -0.482 120.731 121.223 -0.016 0.000 2.395 151 L HA -0.037 4.288 4.340 -0.026 0.000 0.218 151 L C 2.233 179.061 176.870 -0.069 0.000 1.130 151 L CA 0.630 55.417 54.840 -0.088 0.000 0.826 151 L CB -0.382 41.706 42.059 0.047 0.000 0.941 151 L HN 0.031 nan 8.230 nan 0.000 0.451 152 R N -0.215 120.277 120.500 -0.014 0.000 2.317 152 R HA 0.083 4.407 4.340 -0.026 0.000 0.208 152 R C 1.156 177.450 176.300 -0.011 0.000 0.914 152 R CA 0.566 56.666 56.100 0.000 0.000 1.060 152 R CB 0.244 30.565 30.300 0.036 0.000 1.015 152 R HN 0.370 nan 8.270 nan 0.000 0.498 153 G N 1.171 109.940 108.800 -0.052 0.000 2.153 153 G HA2 -0.296 3.649 3.960 -0.026 0.000 0.252 153 G HA3 -0.296 3.649 3.960 -0.026 0.000 0.252 153 G C -0.046 174.897 174.900 0.071 0.000 0.994 153 G CA 0.716 45.799 45.100 -0.029 0.000 0.698 153 G HN 0.433 nan 8.290 nan 0.000 0.521 154 E N -0.971 119.305 120.200 0.126 0.000 2.875 154 E HA 0.466 4.800 4.350 -0.026 0.000 0.208 154 E C 0.102 176.873 176.600 0.285 0.000 0.712 154 E CA -0.981 55.523 56.400 0.173 0.000 1.321 154 E CB 0.225 30.006 29.700 0.134 0.000 1.796 154 E HN 0.131 nan 8.360 nan 0.000 0.410 155 Q N 0.605 120.557 119.800 0.252 0.000 2.340 155 Q HA 0.337 4.661 4.340 -0.026 0.000 0.249 155 Q C -0.674 175.554 176.000 0.379 0.000 0.957 155 Q CA 0.260 56.213 55.803 0.250 0.000 0.882 155 Q CB 0.515 29.344 28.738 0.152 0.000 1.235 155 Q HN 0.382 nan 8.270 nan 0.000 0.439 156 F N -1.622 118.434 119.950 0.176 0.000 2.741 156 F HA 0.853 5.365 4.527 -0.024 0.000 0.313 156 F C -1.679 174.210 175.800 0.148 0.000 1.153 156 F CA -1.285 56.819 58.000 0.175 0.000 0.931 156 F CB 0.836 39.985 39.000 0.248 0.000 1.335 156 F HN 0.520 nan 8.300 nan 0.000 0.460 157 A N 0.494 123.421 122.820 0.178 0.000 2.564 157 A HA 0.864 5.169 4.320 -0.026 0.000 0.288 157 A C -2.072 175.632 177.584 0.199 0.000 1.164 157 A CA -0.898 51.165 52.037 0.043 0.000 0.712 157 A CB 1.788 20.825 19.000 0.060 0.000 1.303 157 A HN 1.110 nan 8.150 nan 0.000 0.418 158 V N 0.327 120.333 119.914 0.153 0.000 2.380 158 V HA 0.396 4.501 4.120 -0.026 0.000 0.286 158 V C -0.868 175.318 176.094 0.154 0.000 1.015 158 V CA -0.472 61.928 62.300 0.166 0.000 0.834 158 V CB 0.598 32.525 31.823 0.173 0.000 1.009 158 V HN 0.919 nan 8.190 nan 0.000 0.428 159 C N 6.173 125.565 119.300 0.152 0.000 2.379 159 C HA 0.833 5.278 4.460 -0.026 0.000 0.323 159 C C -0.301 174.788 174.990 0.165 0.000 1.262 159 C CA -0.722 58.392 59.018 0.161 0.000 1.581 159 C CB 1.061 28.905 27.740 0.172 0.000 2.221 159 C HN 0.740 nan 8.230 nan 0.000 0.497 160 L N 3.113 124.438 121.223 0.169 0.000 2.422 160 L HA 0.934 5.259 4.340 -0.026 0.000 0.264 160 L C -0.405 176.583 176.870 0.196 0.000 0.984 160 L CA -0.075 54.889 54.840 0.206 0.000 0.819 160 L CB 1.665 43.853 42.059 0.214 0.000 1.330 160 L HN 0.912 nan 8.230 nan 0.000 0.410 161 A N 3.740 126.681 122.820 0.203 0.000 2.587 161 A HA 0.809 5.113 4.320 -0.026 0.000 0.293 161 A C -2.202 175.345 177.584 -0.062 0.000 1.087 161 A CA -0.529 51.531 52.037 0.038 0.000 0.692 161 A CB 1.642 20.598 19.000 -0.073 0.000 1.291 161 A HN 0.731 nan 8.150 nan 0.000 0.407 162 L N 1.441 122.461 121.223 -0.339 0.000 2.325 162 L HA 0.720 5.045 4.340 -0.026 0.000 0.281 162 L C -1.167 175.350 176.870 -0.588 0.000 1.004 162 L CA -0.217 54.205 54.840 -0.696 0.000 0.823 162 L CB 0.966 42.437 42.059 -0.980 0.000 1.236 162 L HN 0.587 nan 8.230 nan 0.000 0.415 163 I N 5.381 125.501 120.570 -0.750 0.000 2.377 163 I HA 0.518 4.673 4.170 -0.026 0.000 0.293 163 I C -0.891 174.881 176.117 -0.576 0.000 0.987 163 I CA -0.786 60.092 61.300 -0.705 0.000 1.185 163 I CB 1.875 39.274 38.000 -1.001 0.000 1.341 163 I HN 0.251 nan 8.210 nan 0.000 0.455 164 V N 4.749 124.463 119.914 -0.333 0.000 2.525 164 V HA 0.282 4.387 4.120 -0.026 0.000 0.299 164 V C -0.558 175.478 176.094 -0.097 0.000 1.034 164 V CA -0.676 61.507 62.300 -0.196 0.000 0.863 164 V CB 1.542 33.247 31.823 -0.196 0.000 0.999 164 V HN 0.828 nan 8.190 nan 0.000 0.423 165 D N 4.025 124.415 120.400 -0.017 0.000 2.708 165 D HA -0.189 4.435 4.640 -0.026 0.000 0.236 165 D C 1.348 177.664 176.300 0.028 0.000 1.146 165 D CA 1.755 55.766 54.000 0.019 0.000 0.662 165 D CB -1.082 39.715 40.800 -0.005 0.000 1.059 165 D HN 1.514 nan 8.370 nan 0.000 0.428 166 G N -2.233 106.608 108.800 0.069 0.000 2.189 166 G HA2 -0.300 3.645 3.960 -0.026 0.000 0.267 166 G HA3 -0.300 3.645 3.960 -0.026 0.000 0.267 166 G C 0.334 175.273 174.900 0.064 0.000 0.975 166 G CA 0.444 45.601 45.100 0.095 0.000 0.644 166 G HN 0.658 nan 8.290 nan 0.000 0.537 167 V N 0.880 120.779 119.914 -0.025 0.000 2.495 167 V HA 0.554 4.658 4.120 -0.026 0.000 0.298 167 V C 0.693 176.686 176.094 -0.168 0.000 1.031 167 V CA -0.883 61.381 62.300 -0.060 0.000 0.871 167 V CB 2.054 33.830 31.823 -0.078 0.000 0.988 167 V HN 0.272 nan 8.190 nan 0.000 0.432 168 V N 5.380 125.157 119.914 -0.228 0.000 2.479 168 V HA 0.114 4.218 4.120 -0.026 0.000 0.281 168 V C 0.922 176.867 176.094 -0.249 0.000 1.031 168 V CA 0.056 62.160 62.300 -0.326 0.000 1.038 168 V CB 0.944 32.494 31.823 -0.455 0.000 0.981 168 V HN 0.932 nan 8.190 nan 0.000 0.478 169 Q N 3.668 123.314 119.800 -0.258 0.000 2.392 169 Q HA 0.376 4.701 4.340 -0.026 0.000 0.219 169 Q C 0.077 175.970 176.000 -0.179 0.000 0.895 169 Q CA 0.387 56.067 55.803 -0.206 0.000 0.929 169 Q CB 1.246 29.849 28.738 -0.224 0.000 1.077 169 Q HN 0.719 nan 8.270 nan 0.000 0.532 170 L N -0.741 120.359 121.223 -0.205 0.000 2.505 170 L HA 0.738 5.063 4.340 -0.026 0.000 0.259 170 L C -1.493 175.311 176.870 -0.110 0.000 0.952 170 L CA -0.614 54.141 54.840 -0.142 0.000 0.840 170 L CB 2.259 44.219 42.059 -0.164 0.000 1.358 170 L HN 0.044 nan 8.230 nan 0.000 0.409 171 G N 1.826 110.598 108.800 -0.047 0.000 2.620 171 G HA2 0.602 4.546 3.960 -0.026 0.000 0.301 171 G HA3 0.602 4.546 3.960 -0.026 0.000 0.301 171 G C -2.120 172.816 174.900 0.060 0.000 1.347 171 G CA -0.499 44.600 45.100 -0.002 0.000 0.971 171 G HN 0.726 nan 8.290 nan 0.000 0.488 172 C N 2.697 122.060 119.300 0.106 0.000 2.516 172 C HA 0.728 5.173 4.460 -0.026 0.000 0.338 172 C C -0.807 174.290 174.990 0.179 0.000 1.132 172 C CA -0.667 58.441 59.018 0.149 0.000 1.310 172 C CB -0.530 27.297 27.740 0.146 0.000 1.898 172 C HN 0.592 nan 8.230 nan 0.000 0.452 173 I N 5.570 126.278 120.570 0.230 0.000 2.410 173 I HA 0.454 4.608 4.170 -0.026 0.000 0.286 173 I C 0.813 177.108 176.117 0.297 0.000 1.009 173 I CA -0.122 61.316 61.300 0.230 0.000 1.111 173 I CB 1.674 39.787 38.000 0.188 0.000 1.262 173 I HN 0.821 nan 8.210 nan 0.000 0.443 174 G N 4.845 113.780 108.800 0.225 0.000 2.325 174 G HA2 0.407 4.351 3.960 -0.026 0.000 0.298 174 G HA3 0.407 4.351 3.960 -0.026 0.000 0.298 174 G C -0.579 174.402 174.900 0.135 0.000 1.134 174 G CA -0.174 45.050 45.100 0.207 0.000 0.876 174 G HN 0.707 nan 8.290 nan 0.000 0.452 175 C N 4.817 124.217 119.300 0.166 0.000 2.439 175 C HA 0.310 4.755 4.460 -0.026 0.000 0.298 175 C C -1.234 173.759 174.990 0.005 0.000 1.094 175 C CA -1.120 57.932 59.018 0.057 0.000 1.609 175 C CB 1.132 28.998 27.740 0.211 0.000 1.723 175 C HN 0.617 nan 8.230 nan 0.000 0.423 176 P HA -0.027 nan 4.420 nan 0.000 0.226 176 P C 0.840 178.160 177.300 0.032 0.000 1.153 176 P CA 1.346 64.429 63.100 -0.029 0.000 0.777 176 P CB 0.188 31.907 31.700 0.031 0.000 0.794 177 N N -1.443 117.245 118.700 -0.019 0.000 2.187 177 N HA 0.100 4.825 4.740 -0.026 0.000 0.212 177 N C -0.204 175.409 175.510 0.171 0.000 1.152 177 N CA -0.224 52.894 53.050 0.112 0.000 0.872 177 N CB -0.119 38.457 38.487 0.149 0.000 1.025 177 N HN 0.072 nan 8.380 nan 0.000 0.514 178 L N 1.816 123.164 121.223 0.208 0.000 2.342 178 L HA 0.257 4.582 4.340 -0.026 0.000 0.285 178 L C -0.659 176.459 176.870 0.413 0.000 1.095 178 L CA -0.173 54.846 54.840 0.297 0.000 0.843 178 L CB 0.425 42.664 42.059 0.300 0.000 1.201 178 L HN -0.209 nan 8.230 nan 0.000 0.445 179 V N 7.282 127.405 119.914 0.349 0.000 2.328 179 V HA 0.157 4.262 4.120 -0.026 0.000 0.278 179 V C 1.311 177.564 176.094 0.265 0.000 1.021 179 V CA -0.460 62.027 62.300 0.311 0.000 0.838 179 V CB 1.288 33.246 31.823 0.226 0.000 0.999 179 V HN 0.780 nan 8.190 nan 0.000 0.447 180 L N 3.351 124.699 121.223 0.208 0.000 2.191 180 L HA -0.136 4.188 4.340 -0.026 0.000 0.212 180 L C 2.541 179.474 176.870 0.106 0.000 1.103 180 L CA 1.656 56.586 54.840 0.150 0.000 0.769 180 L CB -0.383 41.686 42.059 0.017 0.000 0.908 180 L HN 0.881 nan 8.230 nan 0.000 0.438 181 S N -1.646 114.080 115.700 0.044 0.000 2.474 181 S HA -0.113 4.341 4.470 -0.026 0.000 0.235 181 S C 1.885 176.463 174.600 -0.037 0.000 0.997 181 S CA 1.135 59.340 58.200 0.009 0.000 0.949 181 S CB -0.276 62.927 63.200 0.005 0.000 0.766 181 S HN 0.333 nan 8.310 nan 0.000 0.517 182 S N 0.283 115.926 115.700 -0.095 0.000 2.522 182 S HA 0.163 4.618 4.470 -0.026 0.000 0.227 182 S C 0.005 174.276 174.600 -0.550 0.000 0.986 182 S CA 0.267 58.263 58.200 -0.339 0.000 0.929 182 S CB -0.315 62.600 63.200 -0.476 0.000 0.769 182 S HN 0.755 nan 8.310 nan 0.000 0.529 183 Y N 0.301 120.595 120.300 -0.010 0.000 2.716 183 Y HA 0.423 4.957 4.550 -0.027 0.000 0.260 183 Y C 1.374 177.256 175.900 -0.031 0.000 1.141 183 Y CA -0.516 57.568 58.100 -0.027 0.000 1.168 183 Y CB 0.187 38.620 38.460 -0.046 0.000 1.189 183 Y HN 0.184 nan 8.280 nan 0.000 0.549 184 G N 0.340 109.170 108.800 0.051 0.000 2.153 184 G HA2 -0.116 3.828 3.960 -0.026 0.000 0.252 184 G HA3 -0.116 3.828 3.960 -0.026 0.000 0.252 184 G C 0.198 175.115 174.900 0.028 0.000 0.994 184 G CA 0.216 45.333 45.100 0.028 0.000 0.698 184 G HN 0.697 nan 8.290 nan 0.000 0.521 185 A N -1.008 121.835 122.820 0.039 0.000 2.346 185 A HA 0.876 5.181 4.320 -0.026 0.000 0.313 185 A C 0.121 177.716 177.584 0.018 0.000 1.140 185 A CA -0.443 51.608 52.037 0.023 0.000 0.826 185 A CB 0.973 19.980 19.000 0.011 0.000 1.332 185 A HN 0.391 nan 8.150 nan 0.000 0.457 186 Q N 0.587 120.397 119.800 0.018 0.000 2.259 186 Q HA 0.278 4.603 4.340 -0.026 0.000 0.246 186 Q C -1.063 174.944 176.000 0.011 0.000 0.920 186 Q CA -0.483 55.329 55.803 0.014 0.000 0.895 186 Q CB 1.076 29.829 28.738 0.024 0.000 1.220 186 Q HN 0.650 nan 8.270 nan 0.000 0.439 187 D N 1.725 122.102 120.400 -0.038 0.000 2.225 187 D HA 0.297 4.921 4.640 -0.026 0.000 0.249 187 D C -0.289 176.020 176.300 0.015 0.000 1.052 187 D CA -0.185 53.761 54.000 -0.090 0.000 0.909 187 D CB 1.225 41.629 40.800 -0.659 0.000 1.186 187 D HN 0.285 nan 8.370 nan 0.000 0.431 188 L N 1.151 122.458 121.223 0.141 0.000 2.399 188 L HA 0.256 4.580 4.340 -0.026 0.000 0.265 188 L C 0.920 177.845 176.870 0.092 0.000 1.089 188 L CA -0.965 53.925 54.840 0.083 0.000 0.802 188 L CB 0.646 42.720 42.059 0.025 0.000 1.180 188 L HN 0.226 nan 8.230 nan 0.000 0.454 189 K N 0.742 121.159 120.400 0.028 0.000 2.491 189 K HA 0.168 4.472 4.320 -0.026 0.000 0.279 189 K C 0.775 177.345 176.600 -0.051 0.000 1.026 189 K CA 0.487 56.780 56.287 0.010 0.000 1.070 189 K CB -0.022 32.465 32.500 -0.021 0.000 0.887 189 K HN 0.872 nan 8.250 nan 0.000 0.481 190 G N 2.382 111.144 108.800 -0.064 0.000 2.175 190 G HA2 -0.350 3.594 3.960 -0.026 0.000 0.244 190 G HA3 -0.350 3.594 3.960 -0.026 0.000 0.244 190 G C 0.930 175.665 174.900 -0.275 0.000 0.982 190 G CA 0.438 45.445 45.100 -0.154 0.000 0.641 190 G HN 1.040 nan 8.290 nan 0.000 0.527 191 H N 1.336 120.213 119.070 -0.322 0.000 2.456 191 H HA -0.047 4.492 4.556 -0.029 0.000 0.296 191 H C 2.045 177.186 175.328 -0.312 0.000 1.079 191 H CA 1.605 57.334 56.048 -0.531 0.000 1.322 191 H CB -0.206 29.192 29.762 -0.606 0.000 1.388 191 H HN 0.572 nan 8.280 nan 0.000 0.538 192 E N 2.214 121.826 120.200 -0.980 0.000 2.204 192 E HA -0.130 4.204 4.350 -0.026 0.000 0.194 192 E C 2.031 178.496 176.600 -0.225 0.000 0.989 192 E CA 1.252 57.259 56.400 -0.654 0.000 0.824 192 E CB -0.348 29.037 29.700 -0.525 0.000 0.756 192 E HN 0.632 nan 8.360 nan 0.000 0.477 193 S N 1.192 116.813 115.700 -0.131 0.000 2.345 193 S HA -0.103 4.352 4.470 -0.026 0.000 0.220 193 S C 1.272 176.017 174.600 0.243 0.000 1.031 193 S CA 1.073 59.325 58.200 0.086 0.000 0.996 193 S CB -0.655 62.679 63.200 0.223 0.000 0.882 193 S HN 0.464 nan 8.310 nan 0.000 0.445 194 F N -0.135 119.731 119.950 -0.139 0.000 2.608 194 F HA 0.739 5.250 4.527 -0.025 0.000 0.383 194 F C 0.640 176.379 175.800 -0.101 0.000 1.371 194 F CA -1.264 56.685 58.000 -0.084 0.000 1.123 194 F CB -0.090 38.877 39.000 -0.054 0.000 1.207 194 F HN 0.521 nan 8.300 nan 0.000 0.512 195 G N 0.977 109.659 108.800 -0.197 0.000 2.512 195 G HA2 -0.228 3.717 3.960 -0.026 0.000 0.254 195 G HA3 -0.228 3.717 3.960 -0.026 0.000 0.254 195 G C -1.147 173.456 174.900 -0.495 0.000 1.199 195 G CA 0.038 45.009 45.100 -0.215 0.000 0.941 195 G HN 0.497 nan 8.290 nan 0.000 0.569 196 Y N -0.739 119.543 120.300 -0.031 0.000 2.536 196 Y HA 0.759 5.292 4.550 -0.028 0.000 0.347 196 Y C 0.628 176.505 175.900 -0.037 0.000 1.000 196 Y CA -0.878 57.168 58.100 -0.090 0.000 1.051 196 Y CB 1.904 40.354 38.460 -0.016 0.000 1.259 196 Y HN 0.566 nan 8.280 nan 0.000 0.468 197 I N 2.655 123.252 120.570 0.045 0.000 2.433 197 I HA 0.378 4.532 4.170 -0.026 0.000 0.292 197 I C -1.298 174.916 176.117 0.161 0.000 1.001 197 I CA -0.558 60.854 61.300 0.186 0.000 1.119 197 I CB 1.262 39.405 38.000 0.238 0.000 1.289 197 I HN 0.388 nan 8.210 nan 0.000 0.438 198 F N 5.373 125.526 119.950 0.338 0.000 2.480 198 F HA 0.708 5.228 4.527 -0.011 0.000 0.329 198 F C 0.215 176.156 175.800 0.235 0.000 1.091 198 F CA -0.579 57.611 58.000 0.317 0.000 0.972 198 F CB 1.676 40.776 39.000 0.167 0.000 1.150 198 F HN 0.383 nan 8.300 nan 0.000 0.467 199 R N 1.541 122.244 120.500 0.340 0.000 2.716 199 R HA 0.970 5.294 4.340 -0.026 0.000 0.271 199 R C -2.205 174.174 176.300 0.131 0.000 1.028 199 R CA -1.271 54.916 56.100 0.144 0.000 0.883 199 R CB 1.899 32.168 30.300 -0.052 0.000 1.250 199 R HN 0.831 nan 8.270 nan 0.000 0.465 200 A N 1.099 123.958 122.820 0.064 0.000 2.605 200 A HA 0.606 4.911 4.320 -0.026 0.000 0.294 200 A C -1.654 175.935 177.584 0.008 0.000 1.062 200 A CA -0.700 51.379 52.037 0.071 0.000 0.682 200 A CB 2.208 21.246 19.000 0.062 0.000 1.278 200 A HN 0.378 nan 8.150 nan 0.000 0.410 201 V N 1.626 121.549 119.914 0.015 0.000 2.604 201 V HA 0.500 4.605 4.120 -0.026 0.000 0.305 201 V C 0.584 176.680 176.094 0.003 0.000 1.043 201 V CA -0.743 61.544 62.300 -0.021 0.000 0.888 201 V CB 1.706 33.505 31.823 -0.039 0.000 0.995 201 V HN 0.977 nan 8.190 nan 0.000 0.429 202 R N 2.645 123.132 120.500 -0.022 0.000 2.504 202 R HA 0.308 4.633 4.340 -0.026 0.000 0.291 202 R C 1.292 177.605 176.300 0.022 0.000 0.974 202 R CA 1.511 57.613 56.100 0.003 0.000 1.077 202 R CB -0.135 30.135 30.300 -0.049 0.000 0.926 202 R HN 1.213 nan 8.270 nan 0.000 0.407 203 G N 3.295 112.131 108.800 0.061 0.000 2.199 203 G HA2 -0.268 3.677 3.960 -0.026 0.000 0.254 203 G HA3 -0.268 3.677 3.960 -0.026 0.000 0.254 203 G C 0.404 175.336 174.900 0.053 0.000 0.982 203 G CA 0.303 45.434 45.100 0.052 0.000 0.632 203 G HN 0.579 nan 8.290 nan 0.000 0.529 204 L N 0.518 121.780 121.223 0.066 0.000 2.906 204 L HA 0.542 4.867 4.340 -0.026 0.000 0.255 204 L C 1.330 178.316 176.870 0.193 0.000 1.166 204 L CA 0.271 55.173 54.840 0.104 0.000 0.977 204 L CB 0.313 42.413 42.059 0.069 0.000 1.313 204 L HN 1.145 nan 8.230 nan 0.000 0.549 205 G N 0.866 109.741 108.800 0.124 0.000 2.699 205 G HA2 0.074 4.018 3.960 -0.026 0.000 0.686 205 G HA3 0.074 4.018 3.960 -0.026 0.000 0.686 205 G C -0.721 174.216 174.900 0.061 0.000 1.301 205 G CA -0.446 44.681 45.100 0.046 0.000 0.816 205 G HN 0.320 nan 8.290 nan 0.000 0.595 206 A N 0.118 122.821 122.820 -0.195 0.000 2.337 206 A HA 0.997 5.302 4.320 -0.026 0.000 0.329 206 A C -0.660 176.771 177.584 -0.254 0.000 1.146 206 A CA -0.383 51.618 52.037 -0.060 0.000 0.800 206 A CB 0.952 19.921 19.000 -0.052 0.000 1.220 206 A HN 1.458 nan 8.150 nan 0.000 0.472 207 F N 0.123 120.172 119.950 0.166 0.000 2.643 207 F HA 0.677 5.196 4.527 -0.014 0.000 0.314 207 F C -0.458 175.622 175.800 0.466 0.000 1.096 207 F CA -0.444 57.736 58.000 0.301 0.000 0.953 207 F CB 1.954 41.114 39.000 0.265 0.000 1.345 207 F HN 0.719 nan 8.300 nan 0.000 0.468 208 Y N -0.610 119.937 120.300 0.412 0.000 2.644 208 Y HA 0.845 5.389 4.550 -0.009 0.000 0.338 208 Y C -1.107 174.778 175.900 -0.025 0.000 1.119 208 Y CA -2.283 55.861 58.100 0.075 0.000 1.060 208 Y CB 1.563 39.623 38.460 -0.667 0.000 1.294 208 Y HN 0.594 nan 8.280 nan 0.000 0.472 209 S N 1.364 116.783 115.700 -0.468 0.000 2.543 209 S HA 0.652 5.106 4.470 -0.026 0.000 0.274 209 S C -3.304 171.000 174.600 -0.492 0.000 1.149 209 S CA -1.356 56.382 58.200 -0.769 0.000 0.866 209 S CB 1.576 63.876 63.200 -1.499 0.000 1.111 209 S HN 0.522 nan 8.310 nan 0.000 0.457 210 P HA 0.174 nan 4.420 nan 0.000 0.266 210 P C 0.322 177.278 177.300 -0.573 0.000 1.195 210 P CA 0.088 62.866 63.100 -0.537 0.000 0.768 210 P CB 0.406 31.820 31.700 -0.475 0.000 0.838 211 S N 1.513 116.804 115.700 -0.682 0.000 2.382 211 S HA -0.160 4.295 4.470 -0.026 0.000 0.228 211 S C 1.873 175.874 174.600 -0.998 0.000 1.027 211 S CA 1.795 59.508 58.200 -0.813 0.000 0.991 211 S CB -0.862 61.668 63.200 -1.116 0.000 0.823 211 S HN 0.701 nan 8.310 nan 0.000 0.469 212 S N 1.324 116.374 115.700 -1.082 0.000 2.447 212 S HA -0.138 4.317 4.470 -0.026 0.000 0.233 212 S C 1.476 175.920 174.600 -0.260 0.000 1.006 212 S CA 1.218 59.035 58.200 -0.637 0.000 0.957 212 S CB -0.236 62.776 63.200 -0.314 0.000 0.773 212 S HN 0.522 nan 8.310 nan 0.000 0.507 213 D N 1.863 122.065 120.400 -0.330 0.000 2.458 213 D HA 0.230 4.855 4.640 -0.026 0.000 0.252 213 D C 1.321 177.449 176.300 -0.287 0.000 1.221 213 D CA 1.622 55.461 54.000 -0.269 0.000 0.985 213 D CB -0.407 40.189 40.800 -0.341 0.000 1.050 213 D HN 0.656 nan 8.370 nan 0.000 0.411 214 A N -0.349 122.175 122.820 -0.494 0.000 2.847 214 A HA -0.201 4.104 4.320 -0.026 0.000 0.263 214 A C 1.131 178.582 177.584 -0.220 0.000 1.391 214 A CA 1.687 53.453 52.037 -0.452 0.000 0.866 214 A CB -1.804 17.160 19.000 -0.059 0.000 1.057 214 A HN 0.514 nan 8.150 nan 0.000 0.673 215 E N -1.336 118.638 120.200 -0.377 0.000 2.475 215 E HA 0.145 4.479 4.350 -0.026 0.000 0.205 215 E C 0.626 177.109 176.600 -0.195 0.000 0.822 215 E CA 0.763 57.105 56.400 -0.095 0.000 1.240 215 E CB 0.224 29.890 29.700 -0.056 0.000 1.222 215 E HN 0.613 nan 8.360 nan 0.000 0.581 216 S N 0.674 116.129 115.700 -0.409 0.000 2.422 216 S HA 0.339 4.794 4.470 -0.026 0.000 0.298 216 S C -1.259 173.027 174.600 -0.524 0.000 1.118 216 S CA -0.568 57.453 58.200 -0.298 0.000 1.083 216 S CB 0.068 63.146 63.200 -0.204 0.000 0.971 216 S HN 0.053 nan 8.310 nan 0.000 0.478 217 W N 2.810 124.072 121.300 -0.063 0.000 2.520 217 W HA 0.439 5.087 4.660 -0.019 0.000 0.323 217 W C 0.092 176.696 176.519 0.142 0.000 1.062 217 W CA -0.639 56.700 57.345 -0.010 0.000 1.215 217 W CB 1.702 31.090 29.460 -0.121 0.000 1.340 217 W HN 0.364 nan 8.180 nan 0.000 0.516 218 T N 3.243 118.016 114.554 0.364 0.000 2.779 218 T HA 0.248 4.583 4.350 -0.026 0.000 0.280 218 T C -0.275 174.702 174.700 0.462 0.000 0.987 218 T CA -0.888 61.413 62.100 0.335 0.000 0.966 218 T CB 0.999 69.927 68.868 0.100 0.000 0.933 218 T HN 0.208 nan 8.240 nan 0.000 0.442 219 K N 3.626 124.167 120.400 0.236 0.000 2.326 219 K HA 0.444 4.748 4.320 -0.026 0.000 0.275 219 K C 0.018 176.584 176.600 -0.056 0.000 1.018 219 K CA -0.416 55.721 56.287 -0.251 0.000 0.962 219 K CB 0.330 32.611 32.500 -0.364 0.000 0.953 219 K HN 0.650 nan 8.250 nan 0.000 0.475 220 I N -0.131 120.363 120.570 -0.127 0.000 2.846 220 I HA 0.573 4.727 4.170 -0.026 0.000 0.307 220 I C -1.175 174.917 176.117 -0.042 0.000 1.053 220 I CA -0.989 60.277 61.300 -0.057 0.000 1.050 220 I CB 2.063 40.016 38.000 -0.078 0.000 1.239 220 I HN 0.750 nan 8.210 nan 0.000 0.439 221 H N 2.163 121.155 119.070 -0.130 0.000 3.079 221 H HA 0.523 5.063 4.556 -0.027 0.000 0.356 221 H C -0.924 174.312 175.328 -0.153 0.000 1.221 221 H CA -0.605 55.365 56.048 -0.131 0.000 1.185 221 H CB 2.015 31.713 29.762 -0.106 0.000 1.882 221 H HN 0.744 nan 8.280 nan 0.000 0.543 222 V N 1.968 121.743 119.914 -0.233 0.000 3.287 222 V HA 0.282 4.387 4.120 -0.026 0.000 0.306 222 V C 0.658 176.660 176.094 -0.154 0.000 1.103 222 V CA -0.207 61.978 62.300 -0.192 0.000 1.159 222 V CB 0.586 32.235 31.823 -0.290 0.000 1.036 222 V HN 0.921 nan 8.190 nan 0.000 0.487 223 R N 1.265 121.618 120.500 -0.246 0.000 2.606 223 R HA 0.581 4.906 4.340 -0.026 0.000 0.249 223 R C -0.941 175.073 176.300 -0.477 0.000 1.127 223 R CA -0.755 55.203 56.100 -0.237 0.000 1.133 223 R CB 0.623 30.859 30.300 -0.107 0.000 1.243 223 R HN 0.884 nan 8.270 nan 0.000 0.558 224 H N -0.125 118.960 119.070 0.025 0.000 2.808 224 H HA 0.314 4.855 4.556 -0.025 0.000 0.268 224 H C -0.900 174.434 175.328 0.009 0.000 1.306 224 H CA -0.471 55.589 56.048 0.020 0.000 1.565 224 H CB 0.981 30.756 29.762 0.021 0.000 1.632 224 H HN 0.216 nan 8.280 nan 0.000 0.525 225 L N 2.166 123.447 121.223 0.096 0.000 2.395 225 L HA 0.227 4.551 4.340 -0.026 0.000 0.269 225 L C 1.214 178.122 176.870 0.063 0.000 1.133 225 L CA -0.202 54.674 54.840 0.060 0.000 0.812 225 L CB 1.372 43.449 42.059 0.031 0.000 1.125 225 L HN 0.560 nan 8.230 nan 0.000 0.452 226 K N 0.121 120.546 120.400 0.042 0.000 2.186 226 K HA 0.003 4.308 4.320 -0.026 0.000 0.202 226 K C 0.117 176.732 176.600 0.025 0.000 1.052 226 K CA 0.568 56.874 56.287 0.032 0.000 0.965 226 K CB 0.229 32.742 32.500 0.021 0.000 0.746 226 K HN 0.464 nan 8.250 nan 0.000 0.457 227 D N -0.301 120.111 120.400 0.020 0.000 2.278 227 D HA 0.025 4.649 4.640 -0.026 0.000 0.245 227 D C 0.722 177.030 176.300 0.013 0.000 1.052 227 D CA -0.125 53.884 54.000 0.014 0.000 0.834 227 D CB 1.889 42.696 40.800 0.010 0.000 1.194 227 D HN 0.081 nan 8.370 nan 0.000 0.481 228 T N 1.058 115.618 114.554 0.011 0.000 2.881 228 T HA -0.223 4.111 4.350 -0.026 0.000 0.270 228 T C 1.536 176.238 174.700 0.004 0.000 1.068 228 T CA 1.149 63.253 62.100 0.007 0.000 1.131 228 T CB -0.152 68.717 68.868 0.003 0.000 0.871 228 T HN 0.573 nan 8.240 nan 0.000 0.479 229 K N 0.987 121.389 120.400 0.004 0.000 2.362 229 K HA -0.073 4.231 4.320 -0.026 0.000 0.200 229 K C 0.955 177.557 176.600 0.003 0.000 1.046 229 K CA 1.349 57.638 56.287 0.003 0.000 0.952 229 K CB -0.076 32.426 32.500 0.003 0.000 0.753 229 K HN 0.261 nan 8.250 nan 0.000 0.466 230 D N 0.644 121.046 120.400 0.004 0.000 2.350 230 D HA 0.111 4.736 4.640 -0.026 0.000 0.213 230 D C 0.670 176.971 176.300 0.001 0.000 1.031 230 D CA 0.367 54.370 54.000 0.004 0.000 0.861 230 D CB 0.150 40.954 40.800 0.006 0.000 0.926 230 D HN 0.281 nan 8.370 nan 0.000 0.520 231 M N 0.355 119.956 119.600 0.000 0.000 2.197 231 M HA 0.333 4.798 4.480 -0.026 0.000 0.305 231 M C 0.187 176.481 176.300 -0.010 0.000 1.162 231 M CA -0.006 55.291 55.300 -0.004 0.000 1.099 231 M CB 1.550 34.150 32.600 -0.002 0.000 1.430 231 M HN -0.309 nan 8.290 nan 0.000 0.481 232 I N 0.533 121.092 120.570 -0.018 0.000 2.466 232 I HA 0.311 4.466 4.170 -0.026 0.000 0.289 232 I C 0.001 176.093 176.117 -0.042 0.000 1.026 232 I CA -0.795 60.489 61.300 -0.027 0.000 1.078 232 I CB 2.071 40.057 38.000 -0.024 0.000 1.249 232 I HN 0.685 nan 8.210 nan 0.000 0.429 233 T N 4.271 118.791 114.554 -0.058 0.000 2.918 233 T HA 0.734 5.069 4.350 -0.026 0.000 0.283 233 T C -0.484 174.139 174.700 -0.128 0.000 1.001 233 T CA -0.683 61.370 62.100 -0.077 0.000 1.041 233 T CB 1.523 70.340 68.868 -0.086 0.000 1.028 233 T HN 0.354 nan 8.240 nan 0.000 0.511 234 L N 1.432 122.582 121.223 -0.122 0.000 2.341 234 L HA 0.659 4.984 4.340 -0.026 0.000 0.278 234 L C 0.056 176.826 176.870 -0.167 0.000 1.005 234 L CA -0.619 54.093 54.840 -0.213 0.000 0.818 234 L CB 1.836 43.717 42.059 -0.297 0.000 1.259 234 L HN 0.806 nan 8.230 nan 0.000 0.418 235 E N 0.723 120.748 120.200 -0.292 0.000 2.413 235 E HA 0.484 4.818 4.350 -0.026 0.000 0.277 235 E C -0.491 176.059 176.600 -0.083 0.000 0.958 235 E CA -0.904 55.384 56.400 -0.187 0.000 0.779 235 E CB 2.063 31.513 29.700 -0.416 0.000 1.278 235 E HN 0.648 nan 8.360 nan 0.000 0.456 236 G N -0.032 108.842 108.800 0.124 0.000 2.684 236 G HA2 0.184 4.129 3.960 -0.026 0.000 0.255 236 G HA3 0.184 4.129 3.960 -0.026 0.000 0.255 236 G C 0.628 175.754 174.900 0.377 0.000 1.219 236 G CA -0.361 44.871 45.100 0.220 0.000 0.901 236 G HN 0.264 nan 8.290 nan 0.000 0.548 237 V N -0.234 119.841 119.914 0.268 0.000 2.492 237 V HA 0.070 4.174 4.120 -0.026 0.000 0.241 237 V C 1.058 177.213 176.094 0.102 0.000 1.041 237 V CA 0.848 63.273 62.300 0.208 0.000 1.057 237 V CB -0.267 31.624 31.823 0.114 0.000 0.711 237 V HN 0.484 nan 8.190 nan 0.000 0.468 238 E N 1.176 121.354 120.200 -0.036 0.000 2.328 238 E HA 0.022 4.356 4.350 -0.026 0.000 0.265 238 E C 0.804 177.221 176.600 -0.305 0.000 1.057 238 E CA 0.084 56.317 56.400 -0.279 0.000 0.916 238 E CB 0.852 30.075 29.700 -0.795 0.000 0.993 238 E HN 0.401 nan 8.360 nan 0.000 0.446 239 K N 1.538 121.725 120.400 -0.356 0.000 2.281 239 K HA -0.120 4.184 4.320 -0.026 0.000 0.203 239 K C 1.703 178.132 176.600 -0.284 0.000 1.046 239 K CA 1.184 57.184 56.287 -0.480 0.000 0.938 239 K CB 0.075 32.367 32.500 -0.345 0.000 0.737 239 K HN 0.495 nan 8.250 nan 0.000 0.458 240 G N -0.772 107.904 108.800 -0.206 0.000 2.813 240 G HA2 -0.135 3.809 3.960 -0.026 0.000 0.209 240 G HA3 -0.135 3.809 3.960 -0.026 0.000 0.209 240 G C 0.775 175.705 174.900 0.051 0.000 1.150 240 G CA 0.203 45.254 45.100 -0.081 0.000 0.785 240 G HN 0.429 nan 8.290 nan 0.000 0.535 241 H N -0.695 118.332 119.070 -0.072 0.000 2.592 241 H HA 0.241 4.781 4.556 -0.026 0.000 0.265 241 H C 0.696 176.021 175.328 -0.006 0.000 0.955 241 H CA 0.265 56.279 56.048 -0.057 0.000 1.175 241 H CB 0.679 30.453 29.762 0.021 0.000 1.433 241 H HN 0.439 nan 8.280 nan 0.000 0.537 242 S N -0.561 115.235 115.700 0.160 0.000 2.588 242 S HA 0.152 4.606 4.470 -0.026 0.000 0.269 242 S C -0.559 174.147 174.600 0.177 0.000 1.157 242 S CA -1.044 57.261 58.200 0.174 0.000 0.824 242 S CB 1.958 65.309 63.200 0.251 0.000 1.126 242 S HN -0.002 nan 8.310 nan 0.000 0.464 243 S N 0.688 116.479 115.700 0.152 0.000 3.530 243 S HA 0.230 4.684 4.470 -0.026 0.000 0.279 243 S C 0.648 175.375 174.600 0.211 0.000 1.280 243 S CA -0.326 57.951 58.200 0.129 0.000 0.946 243 S CB -0.927 62.316 63.200 0.072 0.000 1.501 243 S HN 0.677 nan 8.310 nan 0.000 0.498 244 H N 2.611 121.710 119.070 0.047 0.000 2.387 244 H HA -0.054 4.487 4.556 -0.026 0.000 0.299 244 H C 1.594 176.950 175.328 0.047 0.000 1.099 244 H CA 1.746 57.832 56.048 0.064 0.000 1.315 244 H CB 0.008 29.811 29.762 0.068 0.000 1.380 244 H HN 0.550 nan 8.280 nan 0.000 0.513 245 D N 0.298 120.793 120.400 0.157 0.000 2.144 245 D HA -0.092 4.532 4.640 -0.026 0.000 0.200 245 D C 1.937 178.273 176.300 0.060 0.000 0.978 245 D CA 0.869 54.922 54.000 0.088 0.000 0.833 245 D CB -0.086 40.750 40.800 0.061 0.000 0.961 245 D HN 0.554 nan 8.370 nan 0.000 0.470 246 E N 0.417 120.652 120.200 0.058 0.000 2.107 246 E HA -0.130 4.205 4.350 -0.026 0.000 0.191 246 E C 2.111 178.728 176.600 0.028 0.000 0.982 246 E CA 0.535 56.957 56.400 0.036 0.000 0.809 246 E CB -0.035 29.683 29.700 0.030 0.000 0.756 246 E HN 0.356 nan 8.360 nan 0.000 0.459 247 Q N 0.146 119.970 119.800 0.039 0.000 2.124 247 Q HA -0.126 4.199 4.340 -0.026 0.000 0.202 247 Q C 2.151 178.154 176.000 0.004 0.000 0.977 247 Q CA 1.652 57.461 55.803 0.010 0.000 0.850 247 Q CB -0.107 28.627 28.738 -0.006 0.000 0.901 247 Q HN 0.186 nan 8.270 nan 0.000 0.429 248 T N 0.808 115.376 114.554 0.023 0.000 2.788 248 T HA -0.152 4.183 4.350 -0.026 0.000 0.268 248 T C 1.908 176.616 174.700 0.013 0.000 1.044 248 T CA 1.150 63.263 62.100 0.021 0.000 1.139 248 T CB -0.271 68.620 68.868 0.038 0.000 0.867 248 T HN 0.416 nan 8.240 nan 0.000 0.454 249 A N 1.072 123.901 122.820 0.014 0.000 1.933 249 A HA -0.031 4.273 4.320 -0.026 0.000 0.218 249 A C 2.251 179.835 177.584 0.000 0.000 1.175 249 A CA 1.169 53.210 52.037 0.008 0.000 0.628 249 A CB -0.729 18.277 19.000 0.009 0.000 0.814 249 A HN 0.537 nan 8.150 nan 0.000 0.444 250 I N -0.543 120.024 120.570 -0.004 0.000 2.179 250 I HA -0.278 3.876 4.170 -0.026 0.000 0.242 250 I C 2.471 178.580 176.117 -0.013 0.000 1.088 250 I CA 1.591 62.883 61.300 -0.013 0.000 1.357 250 I CB -0.334 37.652 38.000 -0.023 0.000 1.051 250 I HN 0.291 nan 8.210 nan 0.000 0.409 251 K N 0.876 121.269 120.400 -0.012 0.000 2.044 251 K HA -0.221 4.083 4.320 -0.026 0.000 0.210 251 K C 1.829 178.427 176.600 -0.005 0.000 1.049 251 K CA 2.126 58.407 56.287 -0.010 0.000 0.927 251 K CB -0.460 32.034 32.500 -0.009 0.000 0.713 251 K HN 0.438 nan 8.250 nan 0.000 0.443 252 N N 0.680 119.379 118.700 -0.001 0.000 2.120 252 N HA -0.159 4.565 4.740 -0.026 0.000 0.188 252 N C 1.624 177.134 175.510 -0.001 0.000 1.024 252 N CA 1.142 54.193 53.050 0.001 0.000 0.852 252 N CB -0.011 38.479 38.487 0.005 0.000 1.003 252 N HN 0.154 nan 8.380 nan 0.000 0.424 253 K N 0.299 120.697 120.400 -0.003 0.000 2.147 253 K HA -0.067 4.237 4.320 -0.026 0.000 0.205 253 K C 1.006 177.603 176.600 -0.005 0.000 1.049 253 K CA 0.828 57.112 56.287 -0.004 0.000 0.936 253 K CB 0.072 32.568 32.500 -0.006 0.000 0.722 253 K HN 0.065 nan 8.250 nan 0.000 0.446 254 L N 0.636 121.854 121.223 -0.007 0.000 2.592 254 L HA 0.103 4.427 4.340 -0.026 0.000 0.227 254 L C -0.475 176.393 176.870 -0.004 0.000 1.127 254 L CA 0.579 55.415 54.840 -0.007 0.000 0.884 254 L CB -0.899 41.153 42.059 -0.011 0.000 1.065 254 L HN 0.229 nan 8.230 nan 0.000 0.457 255 N N -0.845 117.853 118.700 -0.002 0.000 2.741 255 N HA -0.215 4.510 4.740 -0.026 0.000 0.250 255 N C -0.142 175.368 175.510 -0.001 0.000 1.115 255 N CA 0.233 53.283 53.050 -0.001 0.000 0.724 255 N CB -1.279 37.209 38.487 0.001 0.000 1.090 255 N HN 0.258 nan 8.380 nan 0.000 0.558 256 I N 0.684 121.252 120.570 -0.003 0.000 2.395 256 I HA 0.105 4.260 4.170 -0.026 0.000 0.289 256 I C 1.106 177.222 176.117 -0.002 0.000 1.023 256 I CA 0.109 61.406 61.300 -0.004 0.000 1.350 256 I CB 1.143 39.136 38.000 -0.011 0.000 1.409 256 I HN 0.217 nan 8.210 nan 0.000 0.507 257 S N 4.208 119.909 115.700 0.000 0.000 2.819 257 S HA 0.330 4.784 4.470 -0.026 0.000 0.249 257 S C 0.069 174.673 174.600 0.007 0.000 1.030 257 S CA -0.631 57.572 58.200 0.005 0.000 1.052 257 S CB 0.028 63.231 63.200 0.006 0.000 1.017 257 S HN 0.561 nan 8.310 nan 0.000 0.576 258 K N 1.249 121.650 120.400 0.001 0.000 2.463 258 K HA 0.694 4.998 4.320 -0.026 0.000 0.255 258 K C -1.272 175.321 176.600 -0.011 0.000 0.942 258 K CA -0.231 56.058 56.287 0.003 0.000 0.814 258 K CB 2.117 34.618 32.500 0.001 0.000 1.122 258 K HN 0.092 nan 8.250 nan 0.000 0.425 259 S N 2.337 118.034 115.700 -0.005 0.000 2.549 259 S HA 0.574 5.029 4.470 -0.026 0.000 0.280 259 S C -1.148 173.430 174.600 -0.036 0.000 1.109 259 S CA -0.828 57.337 58.200 -0.058 0.000 0.905 259 S CB 1.229 64.397 63.200 -0.054 0.000 1.081 259 S HN 0.362 nan 8.310 nan 0.000 0.477 260 L N 3.078 124.229 121.223 -0.119 0.000 2.362 260 L HA 0.561 4.886 4.340 -0.026 0.000 0.275 260 L C -0.728 176.028 176.870 -0.190 0.000 0.998 260 L CA -0.688 54.136 54.840 -0.026 0.000 0.820 260 L CB 1.437 43.518 42.059 0.037 0.000 1.270 260 L HN 0.591 nan 8.230 nan 0.000 0.415 261 H N 5.352 124.441 119.070 0.032 0.000 2.505 261 H HA 0.739 5.279 4.556 -0.026 0.000 0.338 261 H C -0.788 174.568 175.328 0.046 0.000 1.057 261 H CA -0.509 55.549 56.048 0.016 0.000 1.202 261 H CB 2.373 32.154 29.762 0.031 0.000 1.466 261 H HN 0.478 nan 8.280 nan 0.000 0.499 262 L N -0.078 121.204 121.223 0.098 0.000 2.622 262 L HA 0.521 4.846 4.340 -0.026 0.000 0.258 262 L C -1.254 175.647 176.870 0.051 0.000 0.996 262 L CA -1.187 53.707 54.840 0.089 0.000 0.858 262 L CB 2.210 44.307 42.059 0.064 0.000 1.449 262 L HN 0.274 nan 8.230 nan 0.000 0.411 263 D N 1.188 121.645 120.400 0.095 0.000 2.329 263 D HA 0.619 5.244 4.640 -0.026 0.000 0.246 263 D C -0.000 176.337 176.300 0.063 0.000 1.111 263 D CA 1.202 55.271 54.000 0.115 0.000 0.941 263 D CB 1.273 42.180 40.800 0.178 0.000 1.169 263 D HN 1.168 nan 8.370 nan 0.000 0.441 264 S N 0.365 116.104 115.700 0.065 0.000 3.960 264 S HA -0.248 4.207 4.470 -0.026 0.000 0.671 264 S C 0.473 175.030 174.600 -0.073 0.000 1.405 264 S CA -0.178 58.050 58.200 0.048 0.000 1.519 264 S CB -0.540 62.718 63.200 0.097 0.000 0.362 264 S HN 0.629 nan 8.310 nan 0.000 1.244 265 Q N 0.696 120.490 119.800 -0.010 0.000 2.541 265 Q HA 0.086 4.410 4.340 -0.026 0.000 0.215 265 Q C 2.490 178.435 176.000 -0.092 0.000 0.977 265 Q CA 0.810 56.617 55.803 0.007 0.000 0.934 265 Q CB -0.586 28.288 28.738 0.226 0.000 0.988 265 Q HN 0.896 nan 8.270 nan 0.000 0.521 266 A N 1.422 124.158 122.820 -0.139 0.000 2.024 266 A HA -0.243 4.062 4.320 -0.026 0.000 0.220 266 A C 1.875 179.237 177.584 -0.370 0.000 1.164 266 A CA 1.308 53.204 52.037 -0.236 0.000 0.643 266 A CB -0.187 18.712 19.000 -0.168 0.000 0.806 266 A HN 0.237 nan 8.150 nan 0.000 0.451 267 K N -1.459 118.678 120.400 -0.439 0.000 2.032 267 K HA -0.196 4.109 4.320 -0.026 0.000 0.209 267 K C 1.792 178.074 176.600 -0.529 0.000 1.048 267 K CA 1.902 57.818 56.287 -0.617 0.000 0.927 267 K CB -0.404 31.488 32.500 -1.014 0.000 0.712 267 K HN 0.595 nan 8.250 nan 0.000 0.441 268 Y N 0.595 120.691 120.300 -0.340 0.000 2.274 268 Y HA -0.248 4.286 4.550 -0.027 0.000 0.290 268 Y C 2.576 178.263 175.900 -0.356 0.000 1.145 268 Y CA 0.412 58.365 58.100 -0.246 0.000 1.203 268 Y CB -0.791 37.584 38.460 -0.142 0.000 0.984 268 Y HN 0.140 nan 8.280 nan 0.000 0.533 269 C N -0.431 118.647 119.300 -0.369 0.000 2.429 269 C HA -0.155 4.290 4.460 -0.026 0.000 0.277 269 C C 2.791 177.385 174.990 -0.660 0.000 1.262 269 C CA 0.707 59.235 59.018 -0.816 0.000 1.733 269 C CB -1.406 25.425 27.740 -1.514 0.000 2.010 269 C HN 0.491 nan 8.230 nan 0.000 0.483 270 L N 0.205 121.112 121.223 -0.527 0.000 2.083 270 L HA -0.143 4.181 4.340 -0.026 0.000 0.209 270 L C 2.550 179.241 176.870 -0.298 0.000 1.083 270 L CA 0.837 55.424 54.840 -0.422 0.000 0.752 270 L CB -0.680 41.087 42.059 -0.487 0.000 0.899 270 L HN 0.319 nan 8.230 nan 0.000 0.433 271 L N 0.396 121.467 121.223 -0.253 0.000 1.994 271 L HA -0.156 4.169 4.340 -0.026 0.000 0.208 271 L C 2.625 179.396 176.870 -0.165 0.000 1.071 271 L CA 2.152 56.895 54.840 -0.162 0.000 0.745 271 L CB -0.750 41.264 42.059 -0.074 0.000 0.892 271 L HN 0.139 nan 8.230 nan 0.000 0.431 272 A N -1.003 121.707 122.820 -0.183 0.000 1.969 272 A HA -0.123 4.182 4.320 -0.026 0.000 0.218 272 A C 2.298 179.778 177.584 -0.173 0.000 1.169 272 A CA 1.611 53.542 52.037 -0.177 0.000 0.635 272 A CB -0.815 18.092 19.000 -0.155 0.000 0.810 272 A HN 0.497 nan 8.150 nan 0.000 0.445 273 L N -1.504 119.597 121.223 -0.202 0.000 2.376 273 L HA 0.057 4.382 4.340 -0.026 0.000 0.219 273 L C 1.631 178.409 176.870 -0.154 0.000 1.133 273 L CA 0.819 55.537 54.840 -0.203 0.000 0.816 273 L CB -0.119 41.785 42.059 -0.258 0.000 0.933 273 L HN 0.625 nan 8.230 nan 0.000 0.449 274 G N -0.565 108.146 108.800 -0.148 0.000 2.130 274 G HA2 -0.244 3.701 3.960 -0.026 0.000 0.216 274 G HA3 -0.244 3.701 3.960 -0.026 0.000 0.216 274 G C 0.498 175.337 174.900 -0.102 0.000 0.999 274 G CA 0.083 45.113 45.100 -0.118 0.000 0.686 274 G HN 0.297 nan 8.290 nan 0.000 0.515 275 L N -0.754 120.397 121.223 -0.120 0.000 2.616 275 L HA 0.656 4.981 4.340 -0.026 0.000 0.229 275 L C 1.227 178.049 176.870 -0.080 0.000 1.110 275 L CA 0.804 55.590 54.840 -0.090 0.000 0.884 275 L CB 0.184 42.185 42.059 -0.096 0.000 1.115 275 L HN 0.637 nan 8.230 nan 0.000 0.481 276 A N -0.863 121.897 122.820 -0.101 0.000 2.581 276 A HA 0.480 4.785 4.320 -0.026 0.000 0.290 276 A C -0.840 176.700 177.584 -0.074 0.000 1.119 276 A CA -0.501 51.486 52.037 -0.083 0.000 0.670 276 A CB 1.118 20.050 19.000 -0.113 0.000 1.280 276 A HN 0.017 nan 8.150 nan 0.000 0.425 277 D N -1.052 119.320 120.400 -0.048 0.000 2.461 277 D HA 0.258 4.882 4.640 -0.026 0.000 0.266 277 D C -0.406 175.899 176.300 0.007 0.000 1.085 277 D CA 0.892 54.877 54.000 -0.025 0.000 0.887 277 D CB 1.225 42.017 40.800 -0.012 0.000 1.309 277 D HN 0.216 nan 8.370 nan 0.000 0.498 278 V N 2.075 121.994 119.914 0.009 0.000 2.524 278 V HA 0.155 4.260 4.120 -0.026 0.000 0.297 278 V C -1.340 174.796 176.094 0.070 0.000 1.035 278 V CA -0.988 61.333 62.300 0.035 0.000 0.867 278 V CB 2.190 34.013 31.823 0.000 0.000 1.004 278 V HN 0.084 nan 8.190 nan 0.000 0.426 279 Y N 6.266 126.533 120.300 -0.056 0.000 2.404 279 Y HA 0.671 5.206 4.550 -0.025 0.000 0.344 279 Y C -0.752 175.118 175.900 -0.050 0.000 0.970 279 Y CA -1.543 56.504 58.100 -0.088 0.000 1.180 279 Y CB 0.976 39.360 38.460 -0.126 0.000 1.138 279 Y HN 0.549 nan 8.280 nan 0.000 0.510 280 L N 7.861 129.174 121.223 0.150 0.000 2.282 280 L HA 0.567 4.892 4.340 -0.026 0.000 0.288 280 L C 0.280 177.131 176.870 -0.033 0.000 1.033 280 L CA -0.558 54.263 54.840 -0.032 0.000 0.807 280 L CB 1.383 43.434 42.059 -0.013 0.000 1.209 280 L HN 0.561 nan 8.230 nan 0.000 0.423 281 R N 3.918 124.334 120.500 -0.141 0.000 2.687 281 R HA 0.324 4.648 4.340 -0.026 0.000 0.264 281 R C -1.466 174.822 176.300 -0.020 0.000 1.715 281 R CA -0.694 55.382 56.100 -0.040 0.000 1.633 281 R CB 0.574 30.823 30.300 -0.085 0.000 1.353 281 R HN 0.433 nan 8.270 nan 0.000 0.653 282 L N 3.338 124.568 121.223 0.012 0.000 2.417 282 L HA 0.375 4.699 4.340 -0.026 0.000 0.268 282 L C -1.860 175.033 176.870 0.038 0.000 1.158 282 L CA -1.660 53.188 54.840 0.013 0.000 0.819 282 L CB 0.447 42.516 42.059 0.018 0.000 1.112 282 L HN 0.348 nan 8.230 nan 0.000 0.458 283 P HA 0.210 nan 4.420 nan 0.000 0.279 283 P C 0.740 178.060 177.300 0.033 0.000 1.239 283 P CA -0.213 62.912 63.100 0.042 0.000 0.789 283 P CB 1.269 33.003 31.700 0.057 0.000 0.933 284 I N 1.532 122.115 120.570 0.022 0.000 2.206 284 I HA -0.068 4.087 4.170 -0.026 0.000 0.239 284 I C 0.993 177.124 176.117 0.023 0.000 1.078 284 I CA 1.351 62.661 61.300 0.017 0.000 1.367 284 I CB -0.110 37.890 38.000 -0.000 0.000 1.078 284 I HN 0.289 nan 8.210 nan 0.000 0.413 285 K N 1.317 121.736 120.400 0.032 0.000 2.185 285 K HA 0.345 4.650 4.320 -0.026 0.000 0.269 285 K C 0.335 176.979 176.600 0.074 0.000 0.987 285 K CA -0.309 56.008 56.287 0.050 0.000 0.865 285 K CB 2.075 34.609 32.500 0.057 0.000 1.090 285 K HN 0.102 nan 8.250 nan 0.000 0.450 286 L N 1.527 122.780 121.223 0.050 0.000 2.551 286 L HA -0.137 4.187 4.340 -0.026 0.000 0.228 286 L C 1.784 178.681 176.870 0.045 0.000 1.153 286 L CA 0.810 55.675 54.840 0.042 0.000 0.851 286 L CB -0.339 41.731 42.059 0.019 0.000 0.959 286 L HN 0.699 nan 8.230 nan 0.000 0.451 287 S N -1.673 114.062 115.700 0.059 0.000 2.461 287 S HA -0.140 4.315 4.470 -0.026 0.000 0.228 287 S C 0.765 175.402 174.600 0.062 0.000 1.005 287 S CA -0.122 58.106 58.200 0.046 0.000 0.942 287 S CB -0.468 62.760 63.200 0.047 0.000 0.776 287 S HN 0.320 nan 8.310 nan 0.000 0.514 288 Y N 3.238 123.531 120.300 -0.011 0.000 2.610 288 Y HA 0.175 4.709 4.550 -0.026 0.000 0.332 288 Y C 0.362 176.241 175.900 -0.034 0.000 1.201 288 Y CA 0.084 58.175 58.100 -0.015 0.000 1.465 288 Y CB 0.310 38.768 38.460 -0.004 0.000 1.283 288 Y HN 0.222 nan 8.280 nan 0.000 0.563 289 Q N 5.309 124.643 119.800 -0.776 0.000 2.341 289 Q HA 0.169 4.494 4.340 -0.026 0.000 0.268 289 Q C -0.736 174.779 176.000 -0.809 0.000 1.013 289 Q CA -1.003 54.465 55.803 -0.558 0.000 0.798 289 Q CB 1.497 30.024 28.738 -0.351 0.000 1.253 289 Q HN 0.649 nan 8.270 nan 0.000 0.457 290 E N 2.341 122.298 120.200 -0.405 0.000 2.442 290 E HA 0.015 4.350 4.350 -0.026 0.000 0.262 290 E C -0.401 176.034 176.600 -0.274 0.000 1.004 290 E CA 0.312 56.614 56.400 -0.162 0.000 0.928 290 E CB 0.633 30.346 29.700 0.023 0.000 0.937 290 E HN 0.178 nan 8.360 nan 0.000 0.446 291 K N 2.860 123.064 120.400 -0.327 0.000 2.205 291 K HA 0.149 4.454 4.320 -0.026 0.000 0.279 291 K C 1.458 177.731 176.600 -0.545 0.000 1.027 291 K CA -0.247 55.575 56.287 -0.774 0.000 0.932 291 K CB 0.604 32.181 32.500 -1.538 0.000 1.032 291 K HN 0.514 nan 8.250 nan 0.000 0.466 292 I N -1.201 119.146 120.570 -0.372 0.000 2.361 292 I HA -0.178 3.977 4.170 -0.026 0.000 0.251 292 I C 1.566 177.802 176.117 0.199 0.000 1.133 292 I CA 1.038 62.422 61.300 0.140 0.000 1.413 292 I CB -0.351 37.853 38.000 0.340 0.000 1.073 292 I HN 0.670 nan 8.210 nan 0.000 0.424 293 W N 1.306 122.743 121.300 0.227 0.000 2.800 293 W HA 0.141 4.785 4.660 -0.027 0.000 0.249 293 W C 1.202 177.785 176.519 0.107 0.000 1.294 293 W CA 0.293 57.737 57.345 0.165 0.000 1.402 293 W CB -1.135 28.410 29.460 0.141 0.000 1.126 293 W HN -0.008 nan 8.180 nan 0.000 0.652 294 D N -0.277 120.052 120.400 -0.118 0.000 2.355 294 D HA -0.079 4.545 4.640 -0.026 0.000 0.218 294 D C 1.204 177.245 176.300 -0.433 0.000 1.004 294 D CA 1.071 54.931 54.000 -0.233 0.000 0.880 294 D CB -0.139 40.396 40.800 -0.442 0.000 0.911 294 D HN 0.461 nan 8.370 nan 0.000 0.528 295 H N -1.998 117.270 119.070 0.330 0.000 3.876 295 H HA 0.302 4.843 4.556 -0.026 0.000 0.262 295 H C 1.620 177.063 175.328 0.191 0.000 1.158 295 H CA 0.248 56.549 56.048 0.421 0.000 1.170 295 H CB 0.451 30.521 29.762 0.513 0.000 1.528 295 H HN 0.027 nan 8.280 nan 0.000 0.689 296 A N 1.595 124.484 122.820 0.115 0.000 1.873 296 A HA 0.040 4.344 4.320 -0.026 0.000 0.215 296 A C 2.507 179.919 177.584 -0.287 0.000 1.186 296 A CA 1.719 53.498 52.037 -0.429 0.000 0.616 296 A CB -0.611 18.208 19.000 -0.301 0.000 0.823 296 A HN 0.310 nan 8.150 nan 0.000 0.442 297 A N -0.408 122.363 122.820 -0.082 0.000 1.908 297 A HA 0.081 4.385 4.320 -0.026 0.000 0.218 297 A C 2.400 179.921 177.584 -0.105 0.000 1.181 297 A CA 2.017 54.023 52.037 -0.051 0.000 0.627 297 A CB -1.397 17.636 19.000 0.054 0.000 0.818 297 A HN 0.749 nan 8.150 nan 0.000 0.445 298 G N -0.202 108.508 108.800 -0.151 0.000 2.408 298 G HA2 -0.305 3.640 3.960 -0.026 0.000 0.217 298 G HA3 -0.305 3.640 3.960 -0.026 0.000 0.217 298 G C 1.508 176.101 174.900 -0.513 0.000 1.150 298 G CA 1.027 45.865 45.100 -0.437 0.000 0.776 298 G HN 0.661 nan 8.290 nan 0.000 0.542 299 N N 0.394 118.911 118.700 -0.305 0.000 2.036 299 N HA -0.165 4.560 4.740 -0.026 0.000 0.195 299 N C 2.220 177.685 175.510 -0.074 0.000 1.037 299 N CA 1.949 54.979 53.050 -0.032 0.000 0.855 299 N CB -0.245 38.194 38.487 -0.079 0.000 1.033 299 N HN 0.194 nan 8.380 nan 0.000 0.423 300 V N 0.964 120.797 119.914 -0.134 0.000 2.591 300 V HA -0.066 4.039 4.120 -0.026 0.000 0.249 300 V C 2.254 178.331 176.094 -0.029 0.000 1.053 300 V CA 0.824 63.083 62.300 -0.068 0.000 1.068 300 V CB -0.226 31.532 31.823 -0.107 0.000 0.689 300 V HN 0.259 nan 8.190 nan 0.000 0.462 301 I N -0.607 119.925 120.570 -0.064 0.000 2.179 301 I HA -0.189 3.966 4.170 -0.026 0.000 0.242 301 I C 2.422 178.488 176.117 -0.084 0.000 1.088 301 I CA 1.689 62.961 61.300 -0.046 0.000 1.357 301 I CB -0.417 37.569 38.000 -0.023 0.000 1.051 301 I HN 0.167 nan 8.210 nan 0.000 0.409 302 V N 0.486 120.321 119.914 -0.132 0.000 2.287 302 V HA -0.352 3.752 4.120 -0.026 0.000 0.248 302 V C 2.522 178.557 176.094 -0.097 0.000 1.053 302 V CA 2.248 64.467 62.300 -0.135 0.000 1.027 302 V CB -0.979 30.724 31.823 -0.200 0.000 0.646 302 V HN 0.538 nan 8.190 nan 0.000 0.447 303 H N 0.131 119.133 119.070 -0.114 0.000 2.321 303 H HA -0.147 4.393 4.556 -0.026 0.000 0.300 303 H C 2.256 177.521 175.328 -0.104 0.000 1.087 303 H CA 1.740 57.735 56.048 -0.088 0.000 1.319 303 H CB 0.235 29.962 29.762 -0.059 0.000 1.379 303 H HN 0.377 nan 8.280 nan 0.000 0.501 304 E N 0.362 120.506 120.200 -0.092 0.000 2.274 304 E HA -0.018 4.317 4.350 -0.026 0.000 0.194 304 E C 1.993 178.458 176.600 -0.224 0.000 0.996 304 E CA 0.666 56.986 56.400 -0.133 0.000 0.840 304 E CB -0.109 29.578 29.700 -0.021 0.000 0.772 304 E HN 0.529 nan 8.360 nan 0.000 0.491 305 A N -0.067 122.594 122.820 -0.264 0.000 2.208 305 A HA 0.274 4.578 4.320 -0.026 0.000 0.209 305 A C 1.640 178.771 177.584 -0.755 0.000 1.161 305 A CA 1.059 52.853 52.037 -0.406 0.000 0.782 305 A CB -0.069 18.763 19.000 -0.279 0.000 0.816 305 A HN 0.258 nan 8.150 nan 0.000 0.477 306 G N -2.319 106.158 108.800 -0.539 0.000 2.144 306 G HA2 0.017 3.961 3.960 -0.026 0.000 0.218 306 G HA3 0.017 3.961 3.960 -0.026 0.000 0.218 306 G C 0.642 175.410 174.900 -0.220 0.000 0.988 306 G CA 0.197 45.026 45.100 -0.450 0.000 0.659 306 G HN 1.279 nan 8.290 nan 0.000 0.522 307 G N -0.847 107.831 108.800 -0.204 0.000 2.537 307 G HA2 0.738 4.683 3.960 -0.026 0.000 0.297 307 G HA3 0.738 4.683 3.960 -0.026 0.000 0.297 307 G C -0.270 174.594 174.900 -0.059 0.000 1.310 307 G CA -0.851 44.193 45.100 -0.093 0.000 1.027 307 G HN 0.647 nan 8.290 nan 0.000 0.505 308 I N -0.758 119.779 120.570 -0.056 0.000 2.608 308 I HA 0.340 4.494 4.170 -0.026 0.000 0.295 308 I C -1.256 174.807 176.117 -0.089 0.000 1.049 308 I CA -0.841 60.362 61.300 -0.160 0.000 1.063 308 I CB 2.611 40.346 38.000 -0.441 0.000 1.248 308 I HN 0.412 nan 8.210 nan 0.000 0.424 309 H N 3.697 122.672 119.070 -0.157 0.000 3.018 309 H HA 0.573 5.114 4.556 -0.025 0.000 0.334 309 H C -1.002 174.315 175.328 -0.017 0.000 0.983 309 H CA -0.602 55.438 56.048 -0.014 0.000 1.363 309 H CB 1.544 31.316 29.762 0.016 0.000 1.668 309 H HN 0.765 nan 8.280 nan 0.000 0.513 310 T N 1.048 115.701 114.554 0.165 0.000 2.716 310 T HA 0.373 4.708 4.350 -0.026 0.000 0.286 310 T C 0.006 174.681 174.700 -0.042 0.000 1.052 310 T CA -0.864 61.258 62.100 0.036 0.000 1.024 310 T CB 1.704 70.670 68.868 0.163 0.000 1.349 310 T HN 0.461 nan 8.240 nan 0.000 0.525 311 D N 0.031 120.384 120.400 -0.077 0.000 2.376 311 D HA 0.389 5.013 4.640 -0.026 0.000 0.268 311 D C 0.932 177.197 176.300 -0.058 0.000 1.252 311 D CA -0.250 53.688 54.000 -0.104 0.000 1.041 311 D CB 0.457 41.191 40.800 -0.110 0.000 1.109 311 D HN 0.797 nan 8.370 nan 0.000 0.552 312 A N -1.445 121.333 122.820 -0.070 0.000 2.390 312 A HA 0.253 4.558 4.320 -0.026 0.000 0.232 312 A C 1.707 179.262 177.584 -0.048 0.000 1.233 312 A CA -0.051 51.948 52.037 -0.062 0.000 0.907 312 A CB -0.184 18.778 19.000 -0.063 0.000 0.967 312 A HN 0.513 nan 8.150 nan 0.000 0.512 313 M N -2.243 117.332 119.600 -0.042 0.000 2.583 313 M HA 0.178 4.642 4.480 -0.026 0.000 0.217 313 M C 1.480 177.764 176.300 -0.027 0.000 1.655 313 M CA 0.519 55.799 55.300 -0.033 0.000 1.114 313 M CB 0.197 32.779 32.600 -0.030 0.000 1.384 313 M HN 0.270 nan 8.290 nan 0.000 0.562 314 E N 0.625 120.807 120.200 -0.030 0.000 2.299 314 E HA -0.128 4.207 4.350 -0.026 0.000 0.193 314 E C -0.331 176.262 176.600 -0.012 0.000 0.998 314 E CA 0.397 56.782 56.400 -0.024 0.000 0.851 314 E CB 0.228 29.907 29.700 -0.035 0.000 0.795 314 E HN 0.298 nan 8.360 nan 0.000 0.492 315 D N 0.186 120.585 120.400 -0.001 0.000 2.775 315 D HA -0.140 4.485 4.640 -0.026 0.000 0.235 315 D C -0.909 175.404 176.300 0.022 0.000 1.120 315 D CA 0.652 54.674 54.000 0.037 0.000 0.708 315 D CB -1.202 39.625 40.800 0.046 0.000 1.084 315 D HN 0.102 nan 8.370 nan 0.000 0.434 316 V N -2.935 116.972 119.914 -0.011 0.000 2.769 316 V HA 0.925 5.030 4.120 -0.026 0.000 0.312 316 V C -2.327 173.732 176.094 -0.058 0.000 1.058 316 V CA -1.943 60.336 62.300 -0.034 0.000 0.952 316 V CB 1.867 33.659 31.823 -0.051 0.000 1.019 316 V HN -0.064 nan 8.190 nan 0.000 0.445 317 P HA 0.286 nan 4.420 nan 0.000 0.269 317 P C -0.343 176.868 177.300 -0.148 0.000 1.209 317 P CA -0.148 62.899 63.100 -0.089 0.000 0.776 317 P CB 0.321 31.981 31.700 -0.066 0.000 0.876 318 L N 2.086 123.177 121.223 -0.220 0.000 2.456 318 L HA 0.158 4.482 4.340 -0.026 0.000 0.272 318 L C 0.877 177.535 176.870 -0.354 0.000 1.189 318 L CA 0.232 54.847 54.840 -0.375 0.000 0.846 318 L CB -0.018 41.681 42.059 -0.601 0.000 1.111 318 L HN 0.353 nan 8.230 nan 0.000 0.475 319 D N 1.803 121.950 120.400 -0.422 0.000 2.454 319 D HA 0.198 4.823 4.640 -0.026 0.000 0.225 319 D C 0.074 176.146 176.300 -0.380 0.000 1.081 319 D CA -0.347 53.487 54.000 -0.277 0.000 0.864 319 D CB 0.648 41.344 40.800 -0.173 0.000 1.040 319 D HN 0.220 nan 8.370 nan 0.000 0.517 320 F N 1.582 121.502 119.950 -0.049 0.000 2.769 320 F HA 0.266 4.779 4.527 -0.023 0.000 0.304 320 F C 2.153 177.993 175.800 0.066 0.000 1.158 320 F CA -0.058 57.942 58.000 -0.000 0.000 1.398 320 F CB 0.666 39.651 39.000 -0.025 0.000 1.094 320 F HN 0.521 nan 8.300 nan 0.000 0.553 321 G N -0.794 108.080 108.800 0.123 0.000 3.337 321 G HA2 -0.090 3.854 3.960 -0.026 0.000 0.246 321 G HA3 -0.090 3.854 3.960 -0.026 0.000 0.246 321 G C 1.173 176.101 174.900 0.047 0.000 1.131 321 G CA -0.206 44.969 45.100 0.125 0.000 0.773 321 G HN 0.329 nan 8.290 nan 0.000 0.544 322 N N 0.499 119.196 118.700 -0.006 0.000 2.398 322 N HA 0.242 4.967 4.740 -0.026 0.000 0.188 322 N C 1.193 176.666 175.510 -0.061 0.000 1.122 322 N CA 0.816 53.834 53.050 -0.052 0.000 0.866 322 N CB 0.415 38.843 38.487 -0.098 0.000 0.970 322 N HN 0.342 nan 8.380 nan 0.000 0.462 323 G N 0.998 109.771 108.800 -0.045 0.000 2.408 323 G HA2 -0.211 3.734 3.960 -0.026 0.000 0.204 323 G HA3 -0.211 3.734 3.960 -0.026 0.000 0.204 323 G C 0.190 175.070 174.900 -0.034 0.000 1.186 323 G CA -0.417 44.626 45.100 -0.095 0.000 1.139 323 G HN 0.272 nan 8.290 nan 0.000 0.563 324 R N 0.680 121.162 120.500 -0.030 0.000 2.236 324 R HA 0.197 4.522 4.340 -0.026 0.000 0.208 324 R C 1.272 177.508 176.300 -0.108 0.000 1.036 324 R CA 1.489 57.620 56.100 0.052 0.000 1.001 324 R CB -0.108 30.295 30.300 0.172 0.000 0.896 324 R HN 0.804 nan 8.270 nan 0.000 0.464 325 T N -2.306 112.166 114.554 -0.136 0.000 2.924 325 T HA 0.495 4.829 4.350 -0.026 0.000 0.291 325 T C -0.137 174.441 174.700 -0.204 0.000 1.045 325 T CA -0.887 61.084 62.100 -0.215 0.000 1.015 325 T CB 1.782 70.517 68.868 -0.222 0.000 1.103 325 T HN -0.106 nan 8.240 nan 0.000 0.496 326 L N 2.111 123.185 121.223 -0.249 0.000 2.305 326 L HA 0.543 4.868 4.340 -0.026 0.000 0.281 326 L C 1.567 178.305 176.870 -0.220 0.000 1.085 326 L CA -0.868 53.806 54.840 -0.277 0.000 0.813 326 L CB 1.140 43.001 42.059 -0.329 0.000 1.157 326 L HN 1.031 nan 8.230 nan 0.000 0.436 327 A N 1.690 124.394 122.820 -0.193 0.000 2.072 327 A HA 0.029 4.334 4.320 -0.026 0.000 0.216 327 A C 1.168 178.673 177.584 -0.133 0.000 1.156 327 A CA 0.746 52.695 52.037 -0.147 0.000 0.701 327 A CB -0.475 18.451 19.000 -0.123 0.000 0.816 327 A HN 0.762 nan 8.150 nan 0.000 0.458 328 T N -1.511 112.952 114.554 -0.152 0.000 2.754 328 T HA 0.442 4.777 4.350 -0.026 0.000 0.286 328 T C -0.209 174.424 174.700 -0.112 0.000 0.997 328 T CA -0.569 61.454 62.100 -0.128 0.000 0.982 328 T CB 0.719 69.498 68.868 -0.148 0.000 1.027 328 T HN 0.035 nan 8.240 nan 0.000 0.529 329 K N 1.132 121.483 120.400 -0.083 0.000 2.265 329 K HA 0.604 4.909 4.320 -0.026 0.000 0.267 329 K C 0.772 177.338 176.600 -0.057 0.000 0.994 329 K CA 0.056 56.312 56.287 -0.051 0.000 0.860 329 K CB 0.847 33.329 32.500 -0.030 0.000 1.099 329 K HN 1.231 nan 8.250 nan 0.000 0.448 330 G N 0.713 109.487 108.800 -0.042 0.000 2.828 330 G HA2 -0.192 3.752 3.960 -0.026 0.000 0.463 330 G HA3 -0.192 3.752 3.960 -0.026 0.000 0.463 330 G C -1.094 173.728 174.900 -0.130 0.000 1.394 330 G CA -0.709 44.360 45.100 -0.052 0.000 0.862 330 G HN 0.381 nan 8.290 nan 0.000 0.540 331 V N 0.328 120.149 119.914 -0.156 0.000 2.808 331 V HA 0.710 4.814 4.120 -0.026 0.000 0.308 331 V C 0.158 176.132 176.094 -0.201 0.000 1.099 331 V CA -0.580 61.596 62.300 -0.207 0.000 0.920 331 V CB 1.908 33.534 31.823 -0.328 0.000 1.014 331 V HN 0.814 nan 8.190 nan 0.000 0.425 332 I N 3.289 123.810 120.570 -0.081 0.000 2.533 332 I HA 0.830 4.985 4.170 -0.026 0.000 0.290 332 I C -0.070 176.169 176.117 0.203 0.000 1.056 332 I CA -0.597 60.665 61.300 -0.063 0.000 1.057 332 I CB 2.137 40.066 38.000 -0.117 0.000 1.240 332 I HN 0.725 nan 8.210 nan 0.000 0.423 333 A N 4.395 127.315 122.820 0.167 0.000 2.374 333 A HA 0.941 5.246 4.320 -0.026 0.000 0.317 333 A C -0.465 177.280 177.584 0.268 0.000 1.094 333 A CA -0.399 51.819 52.037 0.303 0.000 0.765 333 A CB 1.804 20.930 19.000 0.210 0.000 1.268 333 A HN 0.742 nan 8.150 nan 0.000 0.438 334 S N -0.459 115.418 115.700 0.295 0.000 2.705 334 S HA 0.538 4.993 4.470 -0.026 0.000 0.280 334 S C 0.780 175.451 174.600 0.118 0.000 1.174 334 S CA 0.286 58.609 58.200 0.206 0.000 0.823 334 S CB 0.818 64.191 63.200 0.288 0.000 1.162 334 S HN 1.755 nan 8.310 nan 0.000 0.487 335 S N 0.293 116.036 115.700 0.071 0.000 2.481 335 S HA 0.424 4.878 4.470 -0.026 0.000 0.231 335 S C 1.454 176.141 174.600 0.145 0.000 0.996 335 S CA 0.571 58.777 58.200 0.009 0.000 0.942 335 S CB -1.614 61.542 63.200 -0.073 0.000 0.768 335 S HN 2.406 nan 8.310 nan 0.000 0.520 336 G N 1.962 110.871 108.800 0.183 0.000 2.796 336 G HA2 -0.145 3.800 3.960 -0.026 0.000 0.226 336 G HA3 -0.145 3.800 3.960 -0.026 0.000 0.226 336 G C -2.718 172.318 174.900 0.226 0.000 1.381 336 G CA -0.449 44.766 45.100 0.192 0.000 0.867 336 G HN 0.472 nan 8.290 nan 0.000 0.552 337 P HA 0.166 nan 4.420 nan 0.000 0.293 337 P C 1.030 178.375 177.300 0.074 0.000 1.298 337 P CA -0.165 62.959 63.100 0.040 0.000 0.757 337 P CB 0.509 32.189 31.700 -0.033 0.000 1.262 338 R N 0.092 120.620 120.500 0.047 0.000 2.091 338 R HA -0.203 4.122 4.340 -0.026 0.000 0.238 338 R C 1.958 178.307 176.300 0.082 0.000 1.136 338 R CA 1.973 58.113 56.100 0.066 0.000 0.959 338 R CB -0.477 29.841 30.300 0.031 0.000 0.856 338 R HN 0.345 nan 8.270 nan 0.000 0.437 339 E N 0.630 120.860 120.200 0.050 0.000 2.085 339 E HA -0.215 4.119 4.350 -0.026 0.000 0.194 339 E C 1.781 178.411 176.600 0.049 0.000 0.994 339 E CA 1.352 57.776 56.400 0.040 0.000 0.801 339 E CB -0.281 29.431 29.700 0.021 0.000 0.743 339 E HN 0.255 nan 8.360 nan 0.000 0.453 340 L N 0.013 121.275 121.223 0.064 0.000 2.017 340 L HA -0.172 4.153 4.340 -0.026 0.000 0.208 340 L C 2.191 179.098 176.870 0.062 0.000 1.073 340 L CA 2.088 56.964 54.840 0.060 0.000 0.745 340 L CB -0.724 41.383 42.059 0.080 0.000 0.894 340 L HN 0.165 nan 8.230 nan 0.000 0.432 341 H N -0.336 118.749 119.070 0.025 0.000 2.319 341 H HA -0.170 4.371 4.556 -0.026 0.000 0.299 341 H C 1.819 177.155 175.328 0.013 0.000 1.092 341 H CA 2.324 58.386 56.048 0.023 0.000 1.302 341 H CB -0.052 29.728 29.762 0.031 0.000 1.373 341 H HN 0.442 nan 8.280 nan 0.000 0.497 342 D N -0.129 120.335 120.400 0.107 0.000 2.144 342 D HA -0.133 4.492 4.640 -0.026 0.000 0.200 342 D C 2.293 178.587 176.300 -0.009 0.000 0.978 342 D CA 0.840 54.869 54.000 0.048 0.000 0.833 342 D CB -0.454 40.381 40.800 0.059 0.000 0.961 342 D HN 0.315 nan 8.370 nan 0.000 0.470 343 L N 0.791 122.008 121.223 -0.010 0.000 2.017 343 L HA -0.150 4.175 4.340 -0.026 0.000 0.208 343 L C 2.139 178.979 176.870 -0.051 0.000 1.073 343 L CA 1.460 56.287 54.840 -0.022 0.000 0.745 343 L CB -0.682 41.370 42.059 -0.012 0.000 0.894 343 L HN -0.124 nan 8.230 nan 0.000 0.432 344 V N -0.761 119.100 119.914 -0.088 0.000 2.255 344 V HA -0.290 3.815 4.120 -0.026 0.000 0.247 344 V C 2.553 178.569 176.094 -0.130 0.000 1.051 344 V CA 1.842 64.068 62.300 -0.123 0.000 1.018 344 V CB -0.714 30.997 31.823 -0.187 0.000 0.641 344 V HN 0.387 nan 8.190 nan 0.000 0.445 345 V N 1.048 120.860 119.914 -0.170 0.000 2.407 345 V HA -0.222 3.883 4.120 -0.026 0.000 0.248 345 V C 2.713 178.771 176.094 -0.061 0.000 1.055 345 V CA 2.182 64.411 62.300 -0.120 0.000 1.049 345 V CB -0.952 30.811 31.823 -0.100 0.000 0.662 345 V HN 0.762 nan 8.190 nan 0.000 0.455 346 S N -0.352 115.321 115.700 -0.045 0.000 2.402 346 S HA -0.210 4.245 4.470 -0.026 0.000 0.229 346 S C 1.905 176.488 174.600 -0.027 0.000 1.021 346 S CA 1.860 60.044 58.200 -0.027 0.000 0.974 346 S CB -0.716 62.474 63.200 -0.017 0.000 0.800 346 S HN 0.569 nan 8.310 nan 0.000 0.484 347 T N 1.901 116.434 114.554 -0.034 0.000 2.777 347 T HA -0.050 4.285 4.350 -0.026 0.000 0.266 347 T C 2.108 176.791 174.700 -0.028 0.000 1.040 347 T CA 1.481 63.564 62.100 -0.028 0.000 1.141 347 T CB -0.716 68.134 68.868 -0.031 0.000 0.868 347 T HN 0.582 nan 8.240 nan 0.000 0.444 348 S N 0.277 115.954 115.700 -0.039 0.000 2.359 348 S HA -0.188 4.267 4.470 -0.026 0.000 0.224 348 S C 2.472 177.057 174.600 -0.025 0.000 1.035 348 S CA 1.582 59.761 58.200 -0.034 0.000 1.018 348 S CB -1.003 62.168 63.200 -0.049 0.000 0.876 348 S HN 0.686 nan 8.310 nan 0.000 0.448 349 C N 1.172 120.456 119.300 -0.026 0.000 2.413 349 C HA -0.127 4.318 4.460 -0.026 0.000 0.277 349 C C 2.463 177.444 174.990 -0.014 0.000 1.228 349 C CA 1.937 60.943 59.018 -0.020 0.000 1.731 349 C CB -1.786 25.942 27.740 -0.020 0.000 2.042 349 C HN 0.809 nan 8.230 nan 0.000 0.468 350 D N -0.187 120.205 120.400 -0.014 0.000 2.117 350 D HA -0.119 4.506 4.640 -0.026 0.000 0.197 350 D C 2.135 178.431 176.300 -0.007 0.000 0.987 350 D CA 1.850 55.844 54.000 -0.010 0.000 0.829 350 D CB -0.091 40.703 40.800 -0.010 0.000 0.961 350 D HN 0.380 nan 8.370 nan 0.000 0.460 351 V N 0.536 120.445 119.914 -0.008 0.000 2.287 351 V HA -0.241 3.864 4.120 -0.026 0.000 0.248 351 V C 2.568 178.661 176.094 -0.001 0.000 1.053 351 V CA 1.585 63.883 62.300 -0.004 0.000 1.027 351 V CB -0.463 31.358 31.823 -0.003 0.000 0.646 351 V HN 0.305 nan 8.190 nan 0.000 0.447 352 I N -0.489 120.079 120.570 -0.003 0.000 2.179 352 I HA -0.243 3.912 4.170 -0.026 0.000 0.242 352 I C 2.695 178.811 176.117 -0.001 0.000 1.088 352 I CA 1.326 62.626 61.300 -0.001 0.000 1.357 352 I CB -0.514 37.484 38.000 -0.003 0.000 1.051 352 I HN 0.303 nan 8.210 nan 0.000 0.409 353 Q N 0.278 120.075 119.800 -0.004 0.000 2.234 353 Q HA -0.174 4.150 4.340 -0.026 0.000 0.206 353 Q C 2.249 178.248 176.000 -0.002 0.000 0.980 353 Q CA 1.820 57.621 55.803 -0.004 0.000 0.869 353 Q CB -0.439 28.296 28.738 -0.006 0.000 0.912 353 Q HN 0.580 nan 8.270 nan 0.000 0.436 354 S N -0.431 115.268 115.700 -0.001 0.000 2.631 354 S HA 0.083 4.538 4.470 -0.026 0.000 0.217 354 S C 0.711 175.312 174.600 0.002 0.000 0.958 354 S CA -0.434 57.766 58.200 -0.000 0.000 0.920 354 S CB 0.184 63.383 63.200 -0.000 0.000 0.776 354 S HN 0.129 nan 8.310 nan 0.000 0.517 355 R N 0.000 120.501 120.500 0.002 0.000 2.786 355 R HA 0.000 4.325 4.340 -0.026 0.000 0.208 355 R CA 0.000 56.102 56.100 0.004 0.000 0.921 355 R CB 0.000 30.303 30.300 0.005 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535