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 1jdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WHTSGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE ADYVRTFFQR LNMNDREVVA LMGAHTLGKT HLKNSGYEGP WTANNNVFDN DATA SEQUENCE SFYLNLLNED WKLEKNDANN EQWDSKSGYM MLPTDYSLIQ DPKYLSIVKE DATA SEQUENCE YANDQDKFFK DFSKAFEKLL ENGITFPKDA PSPFIFKTLE EQGL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.022 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 T N 3.610 118.150 114.554 -0.022 0.000 2.849 2 T HA -0.043 nan 4.350 nan 0.000 0.289 2 T C -1.717 172.959 174.700 -0.041 0.000 1.010 2 T CA -0.660 61.423 62.100 -0.029 0.000 1.161 2 T CB 0.144 68.996 68.868 -0.028 0.000 0.989 2 T HN -0.035 8.194 8.240 -0.019 0.000 0.523 3 P HA 0.016 nan 4.420 nan 0.000 0.267 3 P C -1.257 175.979 177.300 -0.106 0.000 1.209 3 P CA -0.139 62.919 63.100 -0.070 0.000 0.763 3 P CB 0.532 32.194 31.700 -0.063 0.000 0.816 4 L N 3.993 125.123 121.223 -0.155 0.000 2.452 4 L HA 0.041 nan 4.340 nan 0.000 0.267 4 L C -0.019 176.627 176.870 -0.373 0.000 1.188 4 L CA -0.104 54.590 54.840 -0.242 0.000 0.821 4 L CB 0.711 42.604 42.059 -0.277 0.000 1.102 4 L HN 0.253 8.401 8.230 -0.136 0.000 0.470 5 V N 1.855 121.575 119.914 -0.324 0.000 2.384 5 V HA 0.211 nan 4.120 nan 0.000 0.287 5 V C -0.720 175.158 176.094 -0.359 0.000 1.020 5 V CA -0.758 61.360 62.300 -0.302 0.000 0.850 5 V CB 0.943 32.670 31.823 -0.160 0.000 0.987 5 V HN -0.080 7.968 8.190 -0.236 0.000 0.436 6 H N 7.316 126.156 119.070 -0.385 0.000 2.661 6 H HA 0.264 nan 4.556 nan 0.000 0.290 6 H C -1.301 173.644 175.328 -0.638 0.000 1.082 6 H CA -1.672 53.898 56.048 -0.797 0.000 1.234 6 H CB 0.419 29.334 29.762 -1.410 0.000 1.387 6 H HN 0.447 8.477 8.280 -0.417 0.000 0.476 7 V N 4.377 124.159 119.914 -0.219 0.000 2.461 7 V HA 0.115 nan 4.120 nan 0.000 0.275 7 V C -0.525 175.583 176.094 0.024 0.000 1.047 7 V CA -1.121 61.109 62.300 -0.117 0.000 0.955 7 V CB -0.470 31.328 31.823 -0.042 0.000 0.988 7 V HN 0.417 8.526 8.190 -0.136 0.000 0.471 8 A N 8.573 131.322 122.820 -0.117 0.000 2.520 8 A HA -0.009 nan 4.320 nan 0.000 0.245 8 A C -1.458 176.151 177.584 0.042 0.000 1.072 8 A CA 0.458 52.464 52.037 -0.052 0.000 0.761 8 A CB 0.607 19.420 19.000 -0.311 0.000 1.004 8 A HN 0.579 8.545 8.150 -0.307 0.000 0.499 9 S N 4.148 119.893 115.700 0.075 0.000 2.707 9 S HA 0.113 nan 4.470 nan 0.000 0.312 9 S C -0.903 173.759 174.600 0.104 0.000 1.116 9 S CA -1.152 57.098 58.200 0.084 0.000 1.078 9 S CB 1.268 64.522 63.200 0.089 0.000 0.997 9 S HN 0.224 8.472 8.310 0.066 0.101 0.477 10 V N 5.828 125.818 119.914 0.127 0.000 2.617 10 V HA -0.129 nan 4.120 nan 0.000 0.304 10 V C 0.186 176.409 176.094 0.215 0.000 1.040 10 V CA 0.402 62.821 62.300 0.198 0.000 1.149 10 V CB 0.274 32.219 31.823 0.203 0.000 0.914 10 V HN 0.226 8.483 8.190 0.110 0.000 0.487 11 E N 5.926 126.316 120.200 0.317 0.000 2.558 11 E HA -0.201 nan 4.350 nan 0.000 0.255 11 E C -0.283 176.403 176.600 0.144 0.000 0.968 11 E CA 0.754 57.320 56.400 0.277 0.000 0.939 11 E CB 0.549 30.528 29.700 0.465 0.000 0.921 11 E HN 0.309 8.931 8.360 0.437 0.000 0.477 12 K N 6.311 126.765 120.400 0.089 0.000 2.438 12 K HA -0.379 nan 4.320 nan 0.000 0.270 12 K C 0.899 177.476 176.600 -0.039 0.000 1.095 12 K CA 1.417 57.723 56.287 0.031 0.000 1.174 12 K CB -0.261 32.255 32.500 0.025 0.000 0.830 12 K HN 0.515 8.832 8.250 0.112 0.000 0.487 13 G N 3.619 112.408 108.800 -0.018 0.000 2.196 13 G HA2 -0.368 nan 3.960 nan 0.000 0.268 13 G HA3 -0.368 nan 3.960 nan 0.000 0.268 13 G C -0.004 174.837 174.900 -0.097 0.000 0.975 13 G CA 0.486 45.555 45.100 -0.052 0.000 0.648 13 G HN 0.398 8.700 8.290 0.019 0.000 0.538 14 R N -0.117 120.318 120.500 -0.109 0.000 2.539 14 R HA 0.104 nan 4.340 nan 0.000 0.275 14 R C -0.951 175.404 176.300 0.092 0.000 1.077 14 R CA -0.984 55.000 56.100 -0.193 0.000 1.097 14 R CB 0.591 30.667 30.300 -0.374 0.000 1.018 14 R HN -0.292 7.879 8.270 -0.046 0.072 0.483 15 S N 2.706 118.438 115.700 0.053 0.000 2.840 15 S HA 0.334 nan 4.470 nan 0.000 0.307 15 S C -0.134 174.549 174.600 0.138 0.000 1.180 15 S CA -1.225 57.111 58.200 0.226 0.000 0.846 15 S CB 1.735 65.017 63.200 0.136 0.000 1.233 15 S HN 0.145 8.671 8.310 -0.157 -0.311 0.548 16 Y N 2.880 123.062 120.300 -0.196 0.000 2.102 16 Y HA -0.504 nan 4.550 nan 0.000 0.280 16 Y C 0.810 176.639 175.900 -0.118 0.000 1.178 16 Y CA 4.280 62.075 58.100 -0.508 0.000 1.146 16 Y CB 0.354 38.596 38.460 -0.364 0.000 0.968 16 Y HN 0.446 8.834 8.280 0.180 0.000 0.504 17 E N -3.085 117.086 120.200 -0.049 0.000 2.097 17 E HA -0.512 nan 4.350 nan 0.000 0.196 17 E C 2.300 178.790 176.600 -0.183 0.000 1.000 17 E CA 2.999 59.333 56.400 -0.110 0.000 0.804 17 E CB -0.953 28.738 29.700 -0.015 0.000 0.740 17 E HN 0.304 8.724 8.360 0.100 0.000 0.454 18 D N 0.140 120.405 120.400 -0.224 0.000 2.097 18 D HA -0.264 nan 4.640 nan 0.000 0.195 18 D C 2.433 178.561 176.300 -0.288 0.000 0.989 18 D CA 3.127 56.947 54.000 -0.301 0.000 0.827 18 D CB -0.220 40.183 40.800 -0.661 0.000 0.966 18 D HN -0.595 7.643 8.370 -0.204 0.010 0.456 19 F N -1.112 118.808 119.950 -0.051 0.000 2.234 19 F HA -0.256 nan 4.527 nan 0.000 0.299 19 F C 2.063 177.500 175.800 -0.605 0.000 1.087 19 F CA 3.060 60.954 58.000 -0.177 0.000 1.340 19 F CB -0.160 38.927 39.000 0.144 0.000 1.031 19 F HN -0.780 7.386 8.300 -0.224 0.000 0.500 20 Q N -0.259 119.304 119.800 -0.396 0.000 2.167 20 Q HA -0.318 nan 4.340 nan 0.000 0.202 20 Q C 2.041 177.846 176.000 -0.325 0.000 0.970 20 Q CA 3.092 58.608 55.803 -0.479 0.000 0.855 20 Q CB -0.702 27.766 28.738 -0.450 0.000 0.911 20 Q HN 0.323 8.299 8.270 -0.321 0.101 0.438 21 K N -0.220 120.010 120.400 -0.283 0.000 2.057 21 K HA -0.289 nan 4.320 nan 0.000 0.206 21 K C 2.392 178.708 176.600 -0.474 0.000 1.050 21 K CA 3.466 59.619 56.287 -0.223 0.000 0.935 21 K CB -0.124 32.334 32.500 -0.070 0.000 0.715 21 K HN -0.412 7.558 8.250 -0.273 0.116 0.439 22 V N 0.092 119.532 119.914 -0.790 0.000 2.358 22 V HA -0.357 nan 4.120 nan 0.000 0.246 22 V C 1.651 177.413 176.094 -0.554 0.000 1.047 22 V CA 4.385 66.078 62.300 -1.012 0.000 1.035 22 V CB -0.976 30.283 31.823 -0.940 0.000 0.658 22 V HN -0.533 7.184 8.190 -0.642 0.088 0.452 23 Y N -0.017 119.886 120.300 -0.662 0.000 2.097 23 Y HA -0.652 nan 4.550 nan 0.000 0.282 23 Y C 1.500 177.204 175.900 -0.327 0.000 1.152 23 Y CA 4.417 62.174 58.100 -0.571 0.000 1.136 23 Y CB 0.083 38.057 38.460 -0.810 0.000 0.975 23 Y HN 0.292 8.250 8.280 -0.536 0.000 0.498 24 N N -0.902 117.809 118.700 0.018 0.000 2.104 24 N HA -0.540 nan 4.740 nan 0.000 0.190 24 N C 2.059 177.538 175.510 -0.051 0.000 1.024 24 N CA 3.142 56.215 53.050 0.039 0.000 0.853 24 N CB -0.197 38.314 38.487 0.041 0.000 1.008 24 N HN 0.080 8.332 8.380 -0.036 0.106 0.424 25 A N 0.526 123.299 122.820 -0.078 0.000 1.902 25 A HA -0.253 nan 4.320 nan 0.000 0.217 25 A C 2.060 179.589 177.584 -0.093 0.000 1.181 25 A CA 3.029 55.051 52.037 -0.024 0.000 0.623 25 A CB -0.659 18.423 19.000 0.136 0.000 0.818 25 A HN -0.162 7.828 8.150 -0.137 0.078 0.443 26 I N -1.461 119.013 120.570 -0.160 0.000 2.202 26 I HA -0.578 nan 4.170 nan 0.000 0.242 26 I C 1.797 177.881 176.117 -0.055 0.000 1.091 26 I CA 3.905 65.147 61.300 -0.097 0.000 1.368 26 I CB -0.207 37.674 38.000 -0.198 0.000 1.058 26 I HN -0.142 7.930 8.210 -0.230 0.000 0.410 27 A N -0.079 122.616 122.820 -0.208 0.000 1.908 27 A HA -0.305 nan 4.320 nan 0.000 0.218 27 A C 2.154 179.728 177.584 -0.017 0.000 1.181 27 A CA 3.304 55.251 52.037 -0.151 0.000 0.627 27 A CB -0.823 18.063 19.000 -0.190 0.000 0.818 27 A HN 0.240 8.197 8.150 -0.322 0.000 0.445 28 L N -2.678 118.537 121.223 -0.013 0.000 2.083 28 L HA -0.438 nan 4.340 nan 0.000 0.209 28 L C 2.133 179.016 176.870 0.022 0.000 1.083 28 L CA 2.957 57.804 54.840 0.011 0.000 0.752 28 L CB -0.375 41.684 42.059 0.001 0.000 0.899 28 L HN 0.342 8.444 8.230 -0.039 0.105 0.433 29 K N -0.094 120.307 120.400 0.002 0.000 2.155 29 K HA -0.255 nan 4.320 nan 0.000 0.203 29 K C 2.407 179.145 176.600 0.231 0.000 1.052 29 K CA 3.149 59.422 56.287 -0.023 0.000 0.948 29 K CB -0.162 32.109 32.500 -0.381 0.000 0.728 29 K HN -0.543 7.614 8.250 -0.020 0.081 0.448 30 L N -1.898 119.515 121.223 0.315 0.000 2.083 30 L HA -0.344 nan 4.340 nan 0.000 0.209 30 L C 1.747 178.730 176.870 0.189 0.000 1.083 30 L CA 2.934 57.935 54.840 0.268 0.000 0.752 30 L CB -0.299 41.819 42.059 0.099 0.000 0.899 30 L HN -0.032 8.245 8.230 0.245 0.100 0.433 31 R N -2.176 118.402 120.500 0.130 0.000 2.075 31 R HA -0.278 nan 4.340 nan 0.000 0.232 31 R C 2.308 178.679 176.300 0.118 0.000 1.126 31 R CA 2.696 58.861 56.100 0.108 0.000 0.963 31 R CB 0.158 30.504 30.300 0.076 0.000 0.858 31 R HN -0.582 7.658 8.270 0.109 0.095 0.435 32 E N -1.177 119.087 120.200 0.106 0.000 2.051 32 E HA -0.192 nan 4.350 nan 0.000 0.192 32 E C 2.164 178.842 176.600 0.129 0.000 0.991 32 E CA 2.251 58.706 56.400 0.092 0.000 0.799 32 E CB 0.138 29.864 29.700 0.045 0.000 0.748 32 E HN -0.247 8.101 8.360 0.095 0.070 0.449 33 D N 0.344 120.859 120.400 0.192 0.000 3.060 33 D HA 0.190 nan 4.640 nan 0.000 0.245 33 D C 0.002 176.476 176.300 0.290 0.000 1.274 33 D CA -0.651 53.511 54.000 0.270 0.000 0.864 33 D CB -1.847 39.191 40.800 0.396 0.000 1.073 33 D HN -0.075 8.423 8.370 0.214 0.000 0.473 34 D N -1.468 119.046 120.400 0.191 0.000 2.312 34 D HA -0.258 nan 4.640 nan 0.000 0.211 34 D C 0.417 176.725 176.300 0.013 0.000 0.964 34 D CA 2.328 56.425 54.000 0.162 0.000 0.877 34 D CB -0.559 40.362 40.800 0.201 0.000 0.924 34 D HN -0.427 7.945 8.370 0.175 0.103 0.515 35 E N -1.526 118.583 120.200 -0.151 0.000 2.204 35 E HA -0.250 nan 4.350 nan 0.000 0.194 35 E C 0.529 176.836 176.600 -0.488 0.000 0.989 35 E CA 1.066 57.054 56.400 -0.686 0.000 0.824 35 E CB -0.100 29.321 29.700 -0.465 0.000 0.756 35 E HN 0.090 8.394 8.360 -0.003 0.055 0.477 36 Y N 2.623 122.734 120.300 -0.315 0.000 2.987 36 Y HA -0.399 nan 4.550 nan 0.000 0.339 36 Y C -1.297 174.410 175.900 -0.321 0.000 1.272 36 Y CA 1.155 59.029 58.100 -0.378 0.000 1.562 36 Y CB 0.512 38.501 38.460 -0.784 0.000 1.253 36 Y HN -0.988 7.283 8.280 0.037 0.030 0.604 37 D N 7.518 127.245 120.400 -1.122 0.000 2.737 37 D HA -0.443 nan 4.640 nan 0.000 0.238 37 D C -0.808 175.289 176.300 -0.338 0.000 1.157 37 D CA 1.168 54.686 54.000 -0.803 0.000 0.694 37 D CB -0.833 39.386 40.800 -0.967 0.000 1.021 37 D HN 0.479 8.217 8.370 -1.054 0.000 0.420 38 N N -3.074 115.478 118.700 -0.245 0.000 2.725 38 N HA -0.429 nan 4.740 nan 0.000 0.251 38 N C -0.686 174.893 175.510 0.114 0.000 1.031 38 N CA 1.349 54.376 53.050 -0.040 0.000 0.720 38 N CB -1.616 36.880 38.487 0.015 0.000 0.930 38 N HN 0.396 8.595 8.380 -0.301 0.000 0.543 39 Y N -9.661 110.608 120.300 -0.052 0.000 4.490 39 Y HA -0.464 nan 4.550 nan 0.000 0.233 39 Y C 0.094 175.995 175.900 0.002 0.000 1.101 39 Y CA 1.280 59.376 58.100 -0.006 0.000 2.010 39 Y CB -2.467 35.999 38.460 0.010 0.000 1.622 39 Y HN -0.012 7.907 8.280 -0.435 0.100 0.675 40 I N -2.477 118.118 120.570 0.041 0.000 2.584 40 I HA -0.199 nan 4.170 nan 0.000 0.255 40 I C 0.559 176.720 176.117 0.073 0.000 1.145 40 I CA 1.519 62.851 61.300 0.053 0.000 1.462 40 I CB 0.748 38.756 38.000 0.014 0.000 1.102 40 I HN -0.669 7.349 8.210 -0.061 0.155 0.433 41 G N -2.425 106.411 108.800 0.060 0.000 2.756 41 G HA2 -0.259 nan 3.960 nan 0.000 0.678 41 G HA3 -0.259 nan 3.960 nan 0.000 0.678 41 G C -0.675 174.324 174.900 0.164 0.000 1.349 41 G CA -0.664 44.514 45.100 0.129 0.000 0.847 41 G HN -0.443 7.818 8.290 -0.024 0.014 0.548 42 Y N 0.064 120.402 120.300 0.063 0.000 2.583 42 Y HA -0.155 nan 4.550 nan 0.000 0.293 42 Y C 1.473 177.223 175.900 -0.249 0.000 1.157 42 Y CA 1.793 59.758 58.100 -0.225 0.000 1.315 42 Y CB -0.269 37.733 38.460 -0.764 0.000 1.021 42 Y HN 0.511 8.954 8.280 0.271 0.000 0.536 43 G N 0.423 109.217 108.800 -0.010 0.000 2.553 43 G HA2 -0.358 nan 3.960 nan 0.000 0.218 43 G HA3 -0.358 nan 3.960 nan 0.000 0.218 43 G C -1.162 173.741 174.900 0.005 0.000 1.195 43 G CA 2.583 47.664 45.100 -0.032 0.000 0.779 43 G HN 0.598 8.850 8.290 0.040 0.062 0.577 44 P HA -0.211 nan 4.420 nan 0.000 0.215 44 P C 0.969 178.328 177.300 0.099 0.000 1.157 44 P CA 2.719 65.873 63.100 0.090 0.000 0.868 44 P CB -0.546 31.231 31.700 0.128 0.000 0.788 45 V N -3.155 116.823 119.914 0.107 0.000 2.594 45 V HA -0.303 nan 4.120 nan 0.000 0.253 45 V C 1.699 177.802 176.094 0.015 0.000 1.069 45 V CA 3.028 65.379 62.300 0.085 0.000 1.082 45 V CB -0.539 31.355 31.823 0.117 0.000 0.680 45 V HN -0.220 8.048 8.190 0.130 0.000 0.469 46 L N -1.470 119.733 121.223 -0.033 0.000 2.109 46 L HA -0.365 nan 4.340 nan 0.000 0.207 46 L C 1.913 178.812 176.870 0.048 0.000 1.086 46 L CA 3.337 58.140 54.840 -0.062 0.000 0.760 46 L CB -0.503 41.451 42.059 -0.174 0.000 0.910 46 L HN -0.375 7.809 8.230 -0.045 0.019 0.437 47 V N -0.156 119.812 119.914 0.090 0.000 2.358 47 V HA -0.483 nan 4.120 nan 0.000 0.246 47 V C 1.979 178.251 176.094 0.297 0.000 1.047 47 V CA 4.405 66.826 62.300 0.201 0.000 1.035 47 V CB -1.049 30.838 31.823 0.108 0.000 0.658 47 V HN -0.303 7.836 8.190 0.051 0.082 0.452 48 R N -0.273 120.356 120.500 0.215 0.000 2.096 48 R HA -0.321 nan 4.340 nan 0.000 0.235 48 R C 2.074 178.440 176.300 0.110 0.000 1.127 48 R CA 3.372 59.620 56.100 0.248 0.000 0.968 48 R CB -0.050 30.317 30.300 0.112 0.000 0.861 48 R HN -0.270 8.088 8.270 0.146 0.000 0.440 49 L N -0.789 120.437 121.223 0.004 0.000 2.017 49 L HA -0.301 nan 4.340 nan 0.000 0.208 49 L C 1.236 178.086 176.870 -0.033 0.000 1.073 49 L CA 3.099 57.849 54.840 -0.149 0.000 0.745 49 L CB -0.490 41.429 42.059 -0.234 0.000 0.894 49 L HN -0.097 8.065 8.230 0.016 0.078 0.432 50 A N -0.867 122.034 122.820 0.136 0.000 1.902 50 A HA -0.320 nan 4.320 nan 0.000 0.217 50 A C 1.595 179.356 177.584 0.294 0.000 1.181 50 A CA 3.046 55.215 52.037 0.219 0.000 0.623 50 A CB -0.904 18.279 19.000 0.305 0.000 0.818 50 A HN -0.056 8.187 8.150 0.155 0.000 0.443 51 W N -1.423 120.027 121.300 0.250 0.000 2.381 51 W HA -0.432 nan 4.660 nan 0.000 0.301 51 W C 1.595 178.299 176.519 0.309 0.000 1.205 51 W CA 3.022 60.548 57.345 0.303 0.000 1.285 51 W CB 0.017 29.718 29.460 0.401 0.000 1.133 51 W HN -0.028 8.498 8.180 0.576 0.000 0.521 52 H N -1.090 117.748 119.070 -0.388 0.000 2.423 52 H HA -0.315 nan 4.556 nan 0.000 0.297 52 H C 2.164 177.340 175.328 -0.253 0.000 1.075 52 H CA 3.367 59.079 56.048 -0.560 0.000 1.342 52 H CB 0.832 30.352 29.762 -0.403 0.000 1.395 52 H HN 0.165 8.405 8.280 0.111 0.106 0.530 53 T N -4.878 109.663 114.554 -0.022 0.000 2.995 53 T HA -0.071 nan 4.350 nan 0.000 0.269 53 T C 0.921 175.687 174.700 0.110 0.000 1.091 53 T CA 2.122 64.252 62.100 0.050 0.000 1.128 53 T CB -0.136 68.771 68.868 0.065 0.000 0.891 53 T HN -0.147 8.090 8.240 -0.005 0.000 0.492 54 S N 1.034 116.794 115.700 0.100 0.000 2.475 54 S HA 0.081 nan 4.470 nan 0.000 0.224 54 S C 1.611 176.303 174.600 0.152 0.000 1.042 54 S CA 1.693 59.970 58.200 0.130 0.000 0.935 54 S CB 0.839 64.116 63.200 0.129 0.000 0.801 54 S HN -0.861 7.373 8.310 0.095 0.133 0.509 55 G N 0.770 109.595 108.800 0.042 0.000 2.708 55 G HA2 -0.195 nan 3.960 nan 0.000 0.210 55 G HA3 -0.195 nan 3.960 nan 0.000 0.210 55 G C -0.365 174.534 174.900 -0.002 0.000 1.141 55 G CA 2.092 47.181 45.100 -0.018 0.000 0.788 55 G HN 0.423 8.579 8.290 -0.064 0.096 0.531 56 T N -3.460 111.115 114.554 0.036 0.000 3.129 56 T HA -0.038 nan 4.350 nan 0.000 0.251 56 T C 0.269 175.060 174.700 0.152 0.000 1.117 56 T CA -1.030 61.108 62.100 0.063 0.000 1.034 56 T CB -0.873 68.040 68.868 0.075 0.000 0.968 56 T HN -0.472 7.725 8.240 0.049 0.072 0.526 57 W N 2.722 124.029 121.300 0.012 0.000 2.231 57 W HA -0.255 nan 4.660 nan 0.000 0.341 57 W C -1.879 174.627 176.519 -0.021 0.000 1.298 57 W CA 1.483 58.839 57.345 0.019 0.000 1.266 57 W CB 0.578 30.061 29.460 0.038 0.000 1.172 57 W HN -0.610 7.708 8.180 0.350 0.071 0.568 58 D N 7.204 127.183 120.400 -0.701 0.000 2.505 58 D HA 0.307 nan 4.640 nan 0.000 0.250 58 D C 0.167 175.659 176.300 -1.347 0.000 1.164 58 D CA -1.662 51.886 54.000 -0.753 0.000 0.870 58 D CB 2.090 42.700 40.800 -0.317 0.000 1.160 58 D HN -0.103 7.831 8.370 -0.727 0.000 0.549 59 K N 6.400 125.817 120.400 -1.638 0.000 2.211 59 K HA -0.334 nan 4.320 nan 0.000 0.204 59 K C 1.294 177.447 176.600 -0.745 0.000 1.047 59 K CA 2.273 57.670 56.287 -1.484 0.000 0.935 59 K CB -0.187 31.706 32.500 -1.012 0.000 0.728 59 K HN 0.194 7.644 8.250 -1.333 0.000 0.452 60 H N -0.744 118.067 119.070 -0.432 0.000 2.389 60 H HA -0.154 nan 4.556 nan 0.000 0.299 60 H C 0.905 176.115 175.328 -0.195 0.000 1.081 60 H CA 2.250 58.150 56.048 -0.247 0.000 1.345 60 H CB 0.332 29.976 29.762 -0.198 0.000 1.393 60 H HN -0.129 7.978 8.280 -0.681 -0.236 0.520 61 D N -6.320 114.010 120.400 -0.117 0.000 2.539 61 D HA -0.006 nan 4.640 nan 0.000 0.232 61 D C -0.440 175.803 176.300 -0.094 0.000 1.256 61 D CA -0.863 53.086 54.000 -0.085 0.000 0.810 61 D CB 0.158 40.926 40.800 -0.054 0.000 1.090 61 D HN -0.649 7.598 8.370 -0.205 0.000 0.519 62 N N -1.861 116.750 118.700 -0.148 0.000 2.714 62 N HA -0.469 nan 4.740 nan 0.000 0.250 62 N C -0.892 174.682 175.510 0.107 0.000 1.117 62 N CA 1.233 54.299 53.050 0.028 0.000 0.719 62 N CB -0.914 37.604 38.487 0.052 0.000 1.081 62 N HN -0.057 8.147 8.380 -0.292 0.000 0.557 63 T N -6.524 108.041 114.554 0.019 0.000 2.874 63 T HA 0.315 nan 4.350 nan 0.000 0.281 63 T C -0.282 174.540 174.700 0.204 0.000 0.994 63 T CA -1.043 61.125 62.100 0.113 0.000 1.015 63 T CB 1.708 70.602 68.868 0.044 0.000 1.028 63 T HN -0.811 7.566 8.240 -0.105 -0.201 0.523 64 G N 2.765 111.709 108.800 0.239 0.000 2.601 64 G HA2 -0.485 nan 3.960 nan 0.000 0.252 64 G HA3 -0.485 nan 3.960 nan 0.000 0.252 64 G C -1.322 173.804 174.900 0.377 0.000 1.294 64 G CA -0.118 45.140 45.100 0.264 0.000 0.912 64 G HN 0.377 8.801 8.290 0.223 0.000 0.574 65 G N -1.528 107.479 108.800 0.346 0.000 2.661 65 G HA2 -0.320 nan 3.960 nan 0.000 0.685 65 G HA3 -0.320 nan 3.960 nan 0.000 0.685 65 G C -0.362 174.655 174.900 0.196 0.000 1.298 65 G CA -0.510 44.750 45.100 0.268 0.000 0.855 65 G HN -0.314 8.186 8.290 0.289 -0.037 0.560 66 S N 0.086 115.863 115.700 0.129 0.000 2.428 66 S HA -0.211 nan 4.470 nan 0.000 0.230 66 S C 1.544 176.229 174.600 0.141 0.000 1.014 66 S CA 2.184 60.472 58.200 0.147 0.000 0.957 66 S CB 0.672 63.933 63.200 0.102 0.000 0.784 66 S HN 0.470 8.811 8.310 0.053 0.000 0.499 67 Y N 3.604 123.889 120.300 -0.026 0.000 2.030 67 Y HA -0.461 nan 4.550 nan 0.000 0.272 67 Y C 0.948 176.794 175.900 -0.090 0.000 1.185 67 Y CA 3.199 61.235 58.100 -0.106 0.000 1.120 67 Y CB -0.129 38.192 38.460 -0.231 0.000 0.955 67 Y HN 0.076 8.477 8.280 0.202 0.000 0.495 68 G N -6.458 102.390 108.800 0.081 0.000 2.484 68 G HA2 -0.239 nan 3.960 nan 0.000 0.218 68 G HA3 -0.239 nan 3.960 nan 0.000 0.218 68 G C -0.174 174.781 174.900 0.093 0.000 1.130 68 G CA -0.044 45.093 45.100 0.062 0.000 0.784 68 G HN 0.003 8.398 8.290 0.174 0.000 0.543 69 G N -0.988 107.901 108.800 0.150 0.000 2.249 69 G HA2 -0.453 nan 3.960 nan 0.000 0.273 69 G HA3 -0.453 nan 3.960 nan 0.000 0.273 69 G C 1.033 176.145 174.900 0.353 0.000 1.036 69 G CA 0.890 46.131 45.100 0.236 0.000 0.824 69 G HN -0.511 7.845 8.290 0.166 0.034 0.504 70 T N -2.760 112.009 114.554 0.359 0.000 3.098 70 T HA -0.278 nan 4.350 nan 0.000 0.266 70 T C 1.330 176.236 174.700 0.343 0.000 1.145 70 T CA 1.484 63.826 62.100 0.404 0.000 1.092 70 T CB -0.412 68.722 68.868 0.442 0.000 0.908 70 T HN 0.418 8.840 8.240 0.331 0.016 0.526 71 Y N 3.302 123.752 120.300 0.250 0.000 2.403 71 Y HA -0.318 nan 4.550 nan 0.000 0.291 71 Y C -0.308 175.632 175.900 0.067 0.000 1.143 71 Y CA 2.015 60.183 58.100 0.114 0.000 1.257 71 Y CB -0.251 38.141 38.460 -0.113 0.000 0.984 71 Y HN -0.330 8.247 8.280 0.594 0.060 0.550 72 R N -2.740 117.795 120.500 0.058 0.000 2.285 72 R HA -0.279 nan 4.340 nan 0.000 0.213 72 R C 0.639 176.642 176.300 -0.495 0.000 1.068 72 R CA 1.430 57.383 56.100 -0.246 0.000 1.004 72 R CB -0.272 29.955 30.300 -0.122 0.000 0.873 72 R HN -0.839 7.546 8.270 0.260 0.042 0.467 73 F N -0.438 119.472 119.950 -0.066 0.000 2.385 73 F HA 0.158 nan 4.527 nan 0.000 0.336 73 F C 1.163 176.883 175.800 -0.132 0.000 1.100 73 F CA -1.468 56.479 58.000 -0.089 0.000 1.116 73 F CB 1.505 40.499 39.000 -0.010 0.000 1.166 73 F HN -0.416 7.623 8.300 -0.142 0.176 0.511 74 K N 4.515 124.941 120.400 0.044 0.000 2.089 74 K HA -0.510 nan 4.320 nan 0.000 0.210 74 K C 1.610 178.249 176.600 0.065 0.000 1.048 74 K CA 3.718 60.002 56.287 -0.004 0.000 0.926 74 K CB -0.507 31.978 32.500 -0.025 0.000 0.714 74 K HN 0.742 9.040 8.250 0.079 0.000 0.448 75 K N -0.708 119.738 120.400 0.078 0.000 2.020 75 K HA -0.285 nan 4.320 nan 0.000 0.212 75 K C 1.609 178.252 176.600 0.072 0.000 1.050 75 K CA 3.006 59.333 56.287 0.067 0.000 0.929 75 K CB -0.405 32.131 32.500 0.059 0.000 0.714 75 K HN -0.117 8.189 8.250 0.094 0.000 0.443 76 E N -1.815 118.439 120.200 0.089 0.000 2.112 76 E HA -0.216 nan 4.350 nan 0.000 0.190 76 E C 2.436 179.027 176.600 -0.015 0.000 0.979 76 E CA 1.965 58.411 56.400 0.077 0.000 0.814 76 E CB 0.197 29.981 29.700 0.140 0.000 0.762 76 E HN -0.520 7.914 8.360 0.123 0.000 0.460 77 F N 0.850 120.580 119.950 -0.367 0.000 2.161 77 F HA -0.324 nan 4.527 nan 0.000 0.300 77 F C 0.362 176.016 175.800 -0.243 0.000 1.089 77 F CA 3.140 60.758 58.000 -0.637 0.000 1.282 77 F CB 0.329 38.925 39.000 -0.673 0.000 1.010 77 F HN -0.084 8.210 8.300 -0.010 0.000 0.485 78 N N -3.718 115.026 118.700 0.073 0.000 2.322 78 N HA 0.019 nan 4.740 nan 0.000 0.194 78 N C -0.961 174.565 175.510 0.026 0.000 1.126 78 N CA 0.293 53.376 53.050 0.054 0.000 0.845 78 N CB 0.274 38.815 38.487 0.090 0.000 0.976 78 N HN -0.258 8.068 8.380 0.106 0.117 0.475 79 D N 2.120 122.535 120.400 0.025 0.000 2.450 79 D HA 0.123 nan 4.640 nan 0.000 0.247 79 D C -0.216 176.109 176.300 0.043 0.000 1.162 79 D CA -1.300 52.725 54.000 0.042 0.000 0.879 79 D CB 0.991 41.825 40.800 0.056 0.000 1.163 79 D HN -0.637 7.546 8.370 0.014 0.195 0.472 80 P HA -0.173 nan 4.420 nan 0.000 0.217 80 P C 1.244 178.592 177.300 0.080 0.000 1.148 80 P CA 2.142 65.274 63.100 0.053 0.000 0.828 80 P CB 0.267 31.998 31.700 0.051 0.000 0.783 81 S N -2.287 113.469 115.700 0.093 0.000 2.469 81 S HA -0.270 nan 4.470 nan 0.000 0.238 81 S C 0.620 175.360 174.600 0.233 0.000 0.998 81 S CA 3.098 61.388 58.200 0.149 0.000 0.957 81 S CB -0.525 62.724 63.200 0.082 0.000 0.764 81 S HN -0.151 8.473 8.310 0.073 -0.270 0.514 82 N N -0.039 118.758 118.700 0.161 0.000 2.235 82 N HA 0.082 nan 4.740 nan 0.000 0.209 82 N C -1.636 173.895 175.510 0.035 0.000 1.122 82 N CA -1.123 52.019 53.050 0.152 0.000 0.845 82 N CB 0.302 38.899 38.487 0.184 0.000 1.004 82 N HN -0.112 8.141 8.380 0.108 0.192 0.499 83 A N -0.568 122.274 122.820 0.037 0.000 2.545 83 A HA -0.182 nan 4.320 nan 0.000 0.253 83 A C 0.344 177.927 177.584 -0.002 0.000 1.074 83 A CA 1.697 53.736 52.037 0.005 0.000 0.760 83 A CB -0.715 18.305 19.000 0.033 0.000 1.005 83 A HN -0.480 7.546 8.150 0.071 0.167 0.506 84 G N 3.240 112.020 108.800 -0.034 0.000 2.284 84 G HA2 -0.395 nan 3.960 nan 0.000 0.216 84 G HA3 -0.395 nan 3.960 nan 0.000 0.216 84 G C 1.244 176.129 174.900 -0.025 0.000 1.009 84 G CA 0.497 45.579 45.100 -0.031 0.000 0.625 84 G HN 0.570 9.092 8.290 -0.057 -0.266 0.501 85 L N 2.057 123.247 121.223 -0.056 0.000 2.362 85 L HA -0.394 nan 4.340 nan 0.000 0.219 85 L C 0.903 177.765 176.870 -0.014 0.000 1.134 85 L CA 2.280 57.072 54.840 -0.080 0.000 0.807 85 L CB -0.598 41.356 42.059 -0.175 0.000 0.927 85 L HN -0.086 8.031 8.230 -0.060 0.077 0.447 86 Q N -1.133 118.636 119.800 -0.052 0.000 2.234 86 Q HA -0.445 nan 4.340 nan 0.000 0.206 86 Q C 2.216 178.347 176.000 0.220 0.000 0.980 86 Q CA 3.609 59.433 55.803 0.034 0.000 0.869 86 Q CB -1.007 27.702 28.738 -0.049 0.000 0.912 86 Q HN 0.448 8.592 8.270 -0.121 0.054 0.436 87 N N 0.222 119.010 118.700 0.146 0.000 2.120 87 N HA -0.309 nan 4.740 nan 0.000 0.188 87 N C 2.254 177.865 175.510 0.169 0.000 1.024 87 N CA 3.623 56.779 53.050 0.175 0.000 0.852 87 N CB -0.406 38.171 38.487 0.151 0.000 1.003 87 N HN -0.323 8.079 8.380 0.087 0.029 0.424 88 G N -0.573 108.291 108.800 0.107 0.000 2.408 88 G HA2 -0.267 nan 3.960 nan 0.000 0.217 88 G HA3 -0.267 nan 3.960 nan 0.000 0.217 88 G C 0.774 175.745 174.900 0.119 0.000 1.150 88 G CA 1.533 46.658 45.100 0.042 0.000 0.776 88 G HN -0.587 7.661 8.290 0.076 0.088 0.542 89 F N 2.692 122.681 119.950 0.065 0.000 2.134 89 F HA -0.340 nan 4.527 nan 0.000 0.299 89 F C 1.210 177.124 175.800 0.189 0.000 1.097 89 F CA 3.370 61.487 58.000 0.194 0.000 1.264 89 F CB 0.467 39.729 39.000 0.437 0.000 1.001 89 F HN -0.363 8.047 8.300 0.305 0.073 0.479 90 K N -1.997 118.581 120.400 0.298 0.000 2.147 90 K HA -0.391 nan 4.320 nan 0.000 0.205 90 K C 2.219 178.792 176.600 -0.046 0.000 1.049 90 K CA 2.961 59.334 56.287 0.143 0.000 0.936 90 K CB -0.309 32.302 32.500 0.184 0.000 0.722 90 K HN -0.078 8.405 8.250 0.388 0.000 0.446 91 F N -0.010 119.770 119.950 -0.283 0.000 2.146 91 F HA -0.253 nan 4.527 nan 0.000 0.298 91 F C 0.706 176.302 175.800 -0.339 0.000 1.096 91 F CA 2.709 60.410 58.000 -0.498 0.000 1.275 91 F CB 0.592 39.094 39.000 -0.831 0.000 1.008 91 F HN -0.679 7.564 8.300 0.067 0.097 0.480 92 L N -3.261 117.945 121.223 -0.028 0.000 2.376 92 L HA -0.379 nan 4.340 nan 0.000 0.219 92 L C 1.698 178.424 176.870 -0.240 0.000 1.133 92 L CA 2.046 56.815 54.840 -0.119 0.000 0.816 92 L CB -0.672 41.358 42.059 -0.048 0.000 0.933 92 L HN -0.313 7.859 8.230 0.045 0.086 0.449 93 E N 0.104 120.132 120.200 -0.287 0.000 2.049 93 E HA -0.302 nan 4.350 nan 0.000 0.198 93 E C -0.919 175.577 176.600 -0.173 0.000 1.007 93 E CA 5.343 61.604 56.400 -0.232 0.000 0.809 93 E CB -2.271 27.323 29.700 -0.177 0.000 0.749 93 E HN -0.405 7.638 8.360 -0.283 0.147 0.450 94 P HA -0.167 nan 4.420 nan 0.000 0.217 94 P C 1.164 178.360 177.300 -0.173 0.000 1.150 94 P CA 2.749 65.727 63.100 -0.202 0.000 0.832 94 P CB -0.518 31.025 31.700 -0.262 0.000 0.787 95 I N -2.857 117.604 120.570 -0.181 0.000 2.179 95 I HA -0.464 nan 4.170 nan 0.000 0.242 95 I C 1.750 177.879 176.117 0.021 0.000 1.088 95 I CA 2.639 63.897 61.300 -0.070 0.000 1.357 95 I CB -1.208 36.714 38.000 -0.131 0.000 1.051 95 I HN -0.493 7.469 8.210 -0.256 0.093 0.409 96 H N -0.082 118.892 119.070 -0.160 0.000 2.423 96 H HA -0.364 nan 4.556 nan 0.000 0.297 96 H C 1.668 176.891 175.328 -0.174 0.000 1.075 96 H CA 2.595 58.536 56.048 -0.177 0.000 1.342 96 H CB 0.408 30.049 29.762 -0.201 0.000 1.395 96 H HN 0.043 8.301 8.280 -0.037 0.000 0.530 97 K N -2.546 117.815 120.400 -0.064 0.000 2.097 97 K HA -0.202 nan 4.320 nan 0.000 0.205 97 K C 0.987 177.475 176.600 -0.187 0.000 1.050 97 K CA 2.049 58.254 56.287 -0.137 0.000 0.938 97 K CB 0.222 32.641 32.500 -0.134 0.000 0.718 97 K HN -0.301 7.801 8.250 -0.065 0.109 0.442 98 E N -1.335 118.711 120.200 -0.256 0.000 2.158 98 E HA -0.170 nan 4.350 nan 0.000 0.191 98 E C 0.321 176.477 176.600 -0.739 0.000 0.982 98 E CA 2.136 58.226 56.400 -0.517 0.000 0.823 98 E CB 1.003 30.293 29.700 -0.684 0.000 0.766 98 E HN -0.591 7.569 8.360 -0.192 0.085 0.468 99 F N -2.635 117.186 119.950 -0.215 0.000 2.471 99 F HA 0.462 nan 4.527 nan 0.000 0.318 99 F C -1.896 173.605 175.800 -0.500 0.000 1.308 99 F CA -3.110 54.606 58.000 -0.474 0.000 1.162 99 F CB -0.121 38.433 39.000 -0.743 0.000 1.383 99 F HN -0.390 7.749 8.300 -0.129 0.083 0.552 100 P HA -0.179 nan 4.420 nan 0.000 0.225 100 P C 0.365 177.670 177.300 0.007 0.000 1.148 100 P CA 1.563 64.608 63.100 -0.093 0.000 0.779 100 P CB -0.248 31.405 31.700 -0.078 0.000 0.780 101 W N -5.286 116.082 121.300 0.113 0.000 2.519 101 W HA -0.066 nan 4.660 nan 0.000 0.266 101 W C -0.753 175.848 176.519 0.136 0.000 1.253 101 W CA -1.747 55.655 57.345 0.095 0.000 1.274 101 W CB -0.847 28.648 29.460 0.059 0.000 1.114 101 W HN -0.621 7.379 8.180 -0.188 0.067 0.596 102 I N 2.548 122.969 120.570 -0.248 0.000 2.529 102 I HA 0.008 nan 4.170 nan 0.000 0.284 102 I C -0.272 175.871 176.117 0.044 0.000 1.082 102 I CA -0.169 61.051 61.300 -0.133 0.000 1.406 102 I CB 1.501 39.162 38.000 -0.565 0.000 1.405 102 I HN -0.670 7.062 8.210 -0.749 0.029 0.548 103 S N 7.933 123.679 115.700 0.076 0.000 2.593 103 S HA 0.076 nan 4.470 nan 0.000 0.269 103 S C 1.561 176.042 174.600 -0.199 0.000 1.334 103 S CA 0.595 58.792 58.200 -0.004 0.000 1.015 103 S CB 0.974 64.153 63.200 -0.035 0.000 0.912 103 S HN 0.079 8.788 8.310 0.171 -0.297 0.541 104 S N 4.090 119.641 115.700 -0.248 0.000 2.368 104 S HA -0.285 nan 4.470 nan 0.000 0.225 104 S C 2.123 176.195 174.600 -0.880 0.000 1.030 104 S CA 4.060 61.868 58.200 -0.653 0.000 0.999 104 S CB -0.260 62.663 63.200 -0.462 0.000 0.844 104 S HN 0.353 8.872 8.310 -0.121 -0.282 0.459 105 G N 0.698 109.265 108.800 -0.389 0.000 2.440 105 G HA2 -0.328 nan 3.960 nan 0.000 0.218 105 G HA3 -0.328 nan 3.960 nan 0.000 0.218 105 G C 0.735 175.616 174.900 -0.033 0.000 1.154 105 G CA 2.208 47.219 45.100 -0.148 0.000 0.767 105 G HN -0.297 7.822 8.290 -0.285 0.000 0.552 106 D N 2.364 122.765 120.400 0.000 0.000 2.144 106 D HA -0.154 nan 4.640 nan 0.000 0.199 106 D C 2.272 178.668 176.300 0.160 0.000 0.984 106 D CA 3.064 57.245 54.000 0.302 0.000 0.834 106 D CB -0.209 40.825 40.800 0.391 0.000 0.955 106 D HN -0.622 7.703 8.370 -0.076 0.000 0.465 107 L N 0.542 121.661 121.223 -0.173 0.000 2.027 107 L HA -0.280 nan 4.340 nan 0.000 0.206 107 L C 1.423 178.246 176.870 -0.078 0.000 1.074 107 L CA 3.218 57.886 54.840 -0.287 0.000 0.745 107 L CB -0.276 41.430 42.059 -0.588 0.000 0.898 107 L HN -0.283 7.694 8.230 -0.295 0.076 0.433 108 F N -2.887 117.042 119.950 -0.035 0.000 2.095 108 F HA -0.589 nan 4.527 nan 0.000 0.298 108 F C 2.184 178.000 175.800 0.027 0.000 1.104 108 F CA 3.126 61.124 58.000 -0.002 0.000 1.232 108 F CB -0.251 38.771 39.000 0.037 0.000 0.987 108 F HN 0.318 8.364 8.300 -0.424 0.000 0.475 109 S N -0.790 115.076 115.700 0.277 0.000 2.368 109 S HA -0.357 nan 4.470 nan 0.000 0.224 109 S C 1.965 176.643 174.600 0.129 0.000 1.029 109 S CA 2.931 61.285 58.200 0.257 0.000 0.988 109 S CB 0.262 63.700 63.200 0.396 0.000 0.838 109 S HN -0.170 8.305 8.310 0.275 0.000 0.462 110 L N 2.587 123.763 121.223 -0.079 0.000 2.131 110 L HA -0.203 nan 4.340 nan 0.000 0.210 110 L C 1.705 178.406 176.870 -0.281 0.000 1.092 110 L CA 2.186 56.695 54.840 -0.550 0.000 0.759 110 L CB -0.554 40.977 42.059 -0.880 0.000 0.903 110 L HN 0.090 8.244 8.230 0.050 0.106 0.435 111 G N -2.292 106.429 108.800 -0.132 0.000 2.418 111 G HA2 -0.368 nan 3.960 nan 0.000 0.217 111 G HA3 -0.368 nan 3.960 nan 0.000 0.217 111 G C 0.983 175.861 174.900 -0.036 0.000 1.158 111 G CA 2.574 47.618 45.100 -0.093 0.000 0.771 111 G HN 0.268 8.499 8.290 -0.072 0.015 0.545 112 G N 1.173 110.027 108.800 0.090 0.000 2.404 112 G HA2 -0.243 nan 3.960 nan 0.000 0.215 112 G HA3 -0.243 nan 3.960 nan 0.000 0.215 112 G C 1.242 176.300 174.900 0.263 0.000 1.174 112 G CA 1.681 46.930 45.100 0.249 0.000 0.780 112 G HN -0.796 7.469 8.290 0.103 0.087 0.537 113 V N 2.780 122.842 119.914 0.247 0.000 2.287 113 V HA -0.475 nan 4.120 nan 0.000 0.248 113 V C 2.221 178.378 176.094 0.106 0.000 1.053 113 V CA 4.500 66.941 62.300 0.236 0.000 1.027 113 V CB -0.790 31.151 31.823 0.197 0.000 0.646 113 V HN -0.183 8.109 8.190 0.171 0.000 0.447 114 T N 0.917 115.433 114.554 -0.063 0.000 2.708 114 T HA -0.350 nan 4.350 nan 0.000 0.266 114 T C 1.403 175.971 174.700 -0.221 0.000 1.037 114 T CA 5.075 66.974 62.100 -0.336 0.000 1.146 114 T CB -0.650 67.803 68.868 -0.691 0.000 0.865 114 T HN 0.201 8.370 8.240 -0.118 0.000 0.435 115 A N 0.839 123.569 122.820 -0.149 0.000 1.883 115 A HA -0.253 nan 4.320 nan 0.000 0.217 115 A C 1.806 179.336 177.584 -0.090 0.000 1.186 115 A CA 3.311 55.282 52.037 -0.109 0.000 0.624 115 A CB -0.864 18.086 19.000 -0.084 0.000 0.822 115 A HN -0.194 7.881 8.150 -0.126 0.000 0.444 116 V N -0.872 118.968 119.914 -0.123 0.000 2.287 116 V HA -0.564 nan 4.120 nan 0.000 0.248 116 V C 2.432 178.374 176.094 -0.254 0.000 1.053 116 V CA 4.613 66.737 62.300 -0.294 0.000 1.027 116 V CB -1.034 30.493 31.823 -0.492 0.000 0.646 116 V HN -0.089 8.055 8.190 -0.076 0.000 0.447 117 Q N -1.793 117.941 119.800 -0.110 0.000 2.084 117 Q HA -0.348 nan 4.340 nan 0.000 0.202 117 Q C 3.151 179.171 176.000 0.033 0.000 0.978 117 Q CA 3.293 59.087 55.803 -0.014 0.000 0.844 117 Q CB -0.249 28.593 28.738 0.173 0.000 0.898 117 Q HN -0.144 8.096 8.270 -0.050 0.000 0.426 118 E N -0.266 119.951 120.200 0.028 0.000 2.204 118 E HA -0.223 nan 4.350 nan 0.000 0.194 118 E C 1.496 178.118 176.600 0.036 0.000 0.989 118 E CA 2.116 58.536 56.400 0.034 0.000 0.824 118 E CB -0.315 29.370 29.700 -0.025 0.000 0.756 118 E HN -0.018 8.335 8.360 -0.012 0.000 0.477 119 M N -2.694 116.917 119.600 0.019 0.000 2.608 119 M HA 0.060 nan 4.480 nan 0.000 0.224 119 M C -1.215 175.143 176.300 0.095 0.000 1.204 119 M CA 0.090 55.426 55.300 0.060 0.000 0.984 119 M CB -0.597 32.045 32.600 0.071 0.000 1.691 119 M HN -0.497 7.661 8.290 -0.018 0.122 0.469 120 Q N -5.156 114.690 119.800 0.076 0.000 2.489 120 Q HA -0.447 nan 4.340 nan 0.000 0.259 120 Q C -0.283 175.795 176.000 0.131 0.000 0.934 120 Q CA 0.598 56.473 55.803 0.121 0.000 1.131 120 Q CB -2.642 26.193 28.738 0.161 0.000 1.472 120 Q HN -0.099 8.088 8.270 0.055 0.116 0.560 121 G N 0.065 108.795 108.800 -0.117 0.000 2.563 121 G HA2 0.299 nan 3.960 nan 0.000 0.283 121 G HA3 0.299 nan 3.960 nan 0.000 0.283 121 G C -2.405 172.057 174.900 -0.729 0.000 1.309 121 G CA -1.597 43.113 45.100 -0.650 0.000 1.022 121 G HN -0.133 8.041 8.290 -0.130 0.037 0.501 122 P HA 0.078 nan 4.420 nan 0.000 0.272 122 P C -1.240 175.886 177.300 -0.291 0.000 1.240 122 P CA -0.799 61.952 63.100 -0.582 0.000 0.791 122 P CB 0.801 32.131 31.700 -0.618 0.000 0.978 123 K N -0.921 119.416 120.400 -0.106 0.000 2.350 123 K HA 0.031 nan 4.320 nan 0.000 0.279 123 K C -0.556 176.028 176.600 -0.027 0.000 1.027 123 K CA -0.701 55.565 56.287 -0.034 0.000 0.969 123 K CB 0.403 32.903 32.500 -0.001 0.000 0.954 123 K HN 0.031 8.248 8.250 -0.055 0.000 0.474 124 I N 5.653 126.247 120.570 0.039 0.000 2.420 124 I HA 0.236 nan 4.170 nan 0.000 0.282 124 I C -2.081 174.104 176.117 0.114 0.000 1.019 124 I CA -3.129 58.220 61.300 0.082 0.000 1.130 124 I CB 1.091 39.201 38.000 0.183 0.000 1.262 124 I HN 0.133 8.738 8.210 0.078 -0.348 0.454 125 P HA -0.050 nan 4.420 nan 0.000 0.266 125 P C -2.175 175.181 177.300 0.093 0.000 1.195 125 P CA -0.215 62.889 63.100 0.007 0.000 0.768 125 P CB 0.341 31.992 31.700 -0.081 0.000 0.838 126 W N 5.397 126.625 121.300 -0.120 0.000 2.998 126 W HA 0.258 nan 4.660 nan 0.000 0.335 126 W C -2.726 173.673 176.519 -0.201 0.000 1.110 126 W CA -1.159 56.146 57.345 -0.066 0.000 1.230 126 W CB 4.114 33.685 29.460 0.184 0.000 1.405 126 W HN 0.881 9.023 8.180 0.116 0.108 0.493 127 R N 3.469 123.339 120.500 -1.049 0.000 2.562 127 R HA 0.545 nan 4.340 nan 0.000 0.298 127 R C -1.541 173.834 176.300 -1.542 0.000 0.961 127 R CA -1.639 53.769 56.100 -1.153 0.000 0.881 127 R CB 3.402 33.062 30.300 -1.067 0.000 1.159 127 R HN 0.348 7.933 8.270 -1.142 0.000 0.450 128 C N -1.629 116.979 119.300 -1.153 0.000 2.345 128 C HA 0.605 nan 4.460 nan 0.000 0.369 128 C C 0.608 175.447 174.990 -0.252 0.000 1.273 128 C CA -2.165 56.347 59.018 -0.843 0.000 2.310 128 C CB 1.175 28.524 27.740 -0.650 0.000 2.219 128 C HN 0.534 8.228 8.230 -0.893 0.000 0.587 129 G N -0.755 108.001 108.800 -0.072 0.000 2.205 129 G HA2 -0.237 nan 3.960 nan 0.000 0.180 129 G HA3 -0.237 nan 3.960 nan 0.000 0.180 129 G C -1.094 173.750 174.900 -0.094 0.000 1.004 129 G CA -0.256 44.842 45.100 -0.003 0.000 0.670 129 G HN 0.318 8.977 8.290 -0.010 -0.374 0.496 130 R N 0.710 121.104 120.500 -0.176 0.000 2.537 130 R HA -0.075 nan 4.340 nan 0.000 0.280 130 R C -1.210 174.761 176.300 -0.548 0.000 1.058 130 R CA 0.770 56.584 56.100 -0.476 0.000 1.057 130 R CB 0.722 30.851 30.300 -0.285 0.000 0.973 130 R HN -0.400 8.192 8.270 -0.120 -0.394 0.438 131 V N 2.687 121.964 119.914 -1.062 0.000 2.540 131 V HA 0.104 nan 4.120 nan 0.000 0.302 131 V C -0.420 175.428 176.094 -0.411 0.000 1.035 131 V CA -1.632 60.355 62.300 -0.522 0.000 0.873 131 V CB 2.482 34.143 31.823 -0.269 0.000 0.992 131 V HN -0.080 6.715 8.190 -2.325 0.000 0.428 132 D N 5.072 125.378 120.400 -0.156 0.000 2.493 132 D HA -0.039 nan 4.640 nan 0.000 0.240 132 D C -0.089 176.243 176.300 0.052 0.000 1.142 132 D CA 1.118 55.098 54.000 -0.034 0.000 0.872 132 D CB 0.361 41.174 40.800 0.022 0.000 1.173 132 D HN 0.009 8.313 8.370 -0.110 0.000 0.467 133 T N 0.161 114.794 114.554 0.133 0.000 2.940 133 T HA 0.519 nan 4.350 nan 0.000 0.288 133 T C -1.815 173.038 174.700 0.256 0.000 1.033 133 T CA -3.283 58.923 62.100 0.176 0.000 1.033 133 T CB 0.552 69.521 68.868 0.168 0.000 1.079 133 T HN -0.247 8.082 8.240 0.150 0.000 0.496 134 P HA 0.070 nan 4.420 nan 0.000 0.270 134 P C 0.800 177.940 177.300 -0.266 0.000 1.227 134 P CA -0.730 62.384 63.100 0.023 0.000 0.788 134 P CB 0.669 32.363 31.700 -0.009 0.000 0.926 135 E N 1.231 120.947 120.200 -0.807 0.000 2.160 135 E HA -0.363 nan 4.350 nan 0.000 0.195 135 E C 1.672 177.951 176.600 -0.536 0.000 0.991 135 E CA 3.701 59.267 56.400 -1.391 0.000 0.810 135 E CB -0.146 28.844 29.700 -1.184 0.000 0.742 135 E HN 0.570 8.589 8.360 -0.569 0.000 0.466 136 D N -6.130 114.101 120.400 -0.282 0.000 2.348 136 D HA -0.167 nan 4.640 nan 0.000 0.216 136 D C 0.915 177.181 176.300 -0.056 0.000 0.970 136 D CA 1.570 55.491 54.000 -0.132 0.000 0.889 136 D CB -0.722 40.029 40.800 -0.082 0.000 0.912 136 D HN 0.094 8.276 8.370 -0.262 0.031 0.524 137 T N -5.540 108.995 114.554 -0.032 0.000 3.107 137 T HA 0.110 nan 4.350 nan 0.000 0.249 137 T C 0.385 175.143 174.700 0.097 0.000 1.096 137 T CA -0.347 61.790 62.100 0.062 0.000 1.012 137 T CB 0.333 69.273 68.868 0.121 0.000 0.977 137 T HN -0.444 7.583 8.240 -0.079 0.165 0.527 138 T N 7.262 121.856 114.554 0.067 0.000 2.829 138 T HA 0.160 nan 4.350 nan 0.000 0.293 138 T C -1.425 173.336 174.700 0.102 0.000 0.970 138 T CA -0.163 62.019 62.100 0.135 0.000 1.168 138 T CB -0.519 68.430 68.868 0.135 0.000 0.911 138 T HN -0.621 7.435 8.240 -0.027 0.168 0.535 139 P HA 0.065 nan 4.420 nan 0.000 0.271 139 P C -1.392 175.951 177.300 0.072 0.000 1.218 139 P CA -0.860 62.295 63.100 0.091 0.000 0.780 139 P CB 0.604 32.367 31.700 0.103 0.000 0.901 140 D N 1.115 121.546 120.400 0.051 0.000 2.361 140 D HA -0.075 nan 4.640 nan 0.000 0.239 140 D C 0.122 176.449 176.300 0.046 0.000 1.200 140 D CA 0.098 54.124 54.000 0.043 0.000 0.915 140 D CB 0.437 41.256 40.800 0.032 0.000 1.170 140 D HN 0.054 8.451 8.370 0.045 0.000 0.444 141 N N -1.524 117.202 118.700 0.043 0.000 2.415 141 N HA -0.107 nan 4.740 nan 0.000 0.248 141 N C 0.807 176.343 175.510 0.044 0.000 1.271 141 N CA 0.371 53.446 53.050 0.042 0.000 0.913 141 N CB -0.034 38.478 38.487 0.042 0.000 1.129 141 N HN -0.025 8.379 8.380 0.041 0.000 0.444 142 G N -0.020 108.808 108.800 0.047 0.000 2.163 142 G HA2 -0.242 nan 3.960 nan 0.000 0.213 142 G HA3 -0.242 nan 3.960 nan 0.000 0.213 142 G C -0.198 174.757 174.900 0.091 0.000 0.991 142 G CA 0.330 45.470 45.100 0.066 0.000 0.653 142 G HN 0.322 8.635 8.290 0.038 0.000 0.518 143 R N -1.485 119.058 120.500 0.072 0.000 2.280 143 R HA 0.021 nan 4.340 nan 0.000 0.195 143 R C -0.165 176.249 176.300 0.190 0.000 0.935 143 R CA 0.014 56.177 56.100 0.105 0.000 1.033 143 R CB 0.594 30.921 30.300 0.045 0.000 0.964 143 R HN 0.125 8.420 8.270 0.042 0.000 0.489 144 L N -0.785 120.465 121.223 0.045 0.000 2.421 144 L HA 0.153 nan 4.340 nan 0.000 0.263 144 L C -1.776 175.036 176.870 -0.097 0.000 1.122 144 L CA -2.568 52.215 54.840 -0.095 0.000 0.804 144 L CB -0.084 41.719 42.059 -0.426 0.000 1.150 144 L HN -0.401 7.791 8.230 0.005 0.041 0.457 145 P HA 0.052 nan 4.420 nan 0.000 0.275 145 P C -1.715 175.558 177.300 -0.045 0.000 1.228 145 P CA -0.644 62.155 63.100 -0.502 0.000 0.786 145 P CB 0.555 31.663 31.700 -0.987 0.000 0.927 146 D N 3.681 124.108 120.400 0.045 0.000 2.313 146 D HA 0.110 nan 4.640 nan 0.000 0.247 146 D C 0.341 176.628 176.300 -0.020 0.000 1.094 146 D CA -0.318 53.669 54.000 -0.021 0.000 0.925 146 D CB 0.874 41.565 40.800 -0.182 0.000 1.188 146 D HN -0.011 8.482 8.370 0.205 0.000 0.430 147 A N -0.592 122.242 122.820 0.023 0.000 2.220 147 A HA 0.093 nan 4.320 nan 0.000 0.211 147 A C -0.579 176.998 177.584 -0.013 0.000 1.176 147 A CA 1.302 53.330 52.037 -0.015 0.000 0.834 147 A CB 0.554 19.441 19.000 -0.188 0.000 0.868 147 A HN 0.065 8.256 8.150 0.068 0.000 0.488 148 D N -4.303 116.115 120.400 0.029 0.000 2.434 148 D HA -0.020 nan 4.640 nan 0.000 0.232 148 D C -0.822 175.469 176.300 -0.016 0.000 1.166 148 D CA -0.248 53.790 54.000 0.063 0.000 0.830 148 D CB -1.379 39.481 40.800 0.100 0.000 0.960 148 D HN 0.012 8.392 8.370 0.017 0.000 0.497 149 K N -0.827 119.531 120.400 -0.071 0.000 2.303 149 K HA 0.201 nan 4.320 nan 0.000 0.233 149 K C -1.189 175.480 176.600 0.115 0.000 1.046 149 K CA -1.685 54.549 56.287 -0.087 0.000 0.895 149 K CB 1.965 34.150 32.500 -0.526 0.000 1.220 149 K HN -0.336 7.790 8.250 -0.051 0.093 0.470 150 D N -4.624 115.888 120.400 0.188 0.000 2.569 150 D HA 0.187 nan 4.640 nan 0.000 0.266 150 D C 0.635 177.127 176.300 0.319 0.000 1.164 150 D CA -1.435 52.709 54.000 0.241 0.000 1.071 150 D CB 1.152 42.073 40.800 0.201 0.000 1.183 150 D HN -0.278 8.196 8.370 0.173 0.000 0.613 151 A N -1.725 121.273 122.820 0.296 0.000 1.917 151 A HA -0.430 nan 4.320 nan 0.000 0.219 151 A C 1.692 179.472 177.584 0.328 0.000 1.182 151 A CA 3.758 56.017 52.037 0.370 0.000 0.633 151 A CB -0.721 18.453 19.000 0.289 0.000 0.819 151 A HN 0.777 9.077 8.150 0.250 0.000 0.448 152 D N -1.587 118.956 120.400 0.238 0.000 2.097 152 D HA -0.241 nan 4.640 nan 0.000 0.195 152 D C 1.988 178.439 176.300 0.253 0.000 0.989 152 D CA 3.081 57.199 54.000 0.196 0.000 0.827 152 D CB -0.669 40.227 40.800 0.158 0.000 0.966 152 D HN 0.074 8.648 8.370 0.216 -0.074 0.456 153 Y N 0.979 121.393 120.300 0.191 0.000 2.145 153 Y HA -0.453 nan 4.550 nan 0.000 0.286 153 Y C 1.807 177.881 175.900 0.290 0.000 1.145 153 Y CA 3.896 62.121 58.100 0.208 0.000 1.148 153 Y CB 0.130 38.693 38.460 0.172 0.000 0.981 153 Y HN -0.340 8.475 8.280 0.407 -0.291 0.507 154 V N -0.276 119.876 119.914 0.396 0.000 2.287 154 V HA -0.580 nan 4.120 nan 0.000 0.248 154 V C 1.898 178.279 176.094 0.478 0.000 1.053 154 V CA 4.552 67.110 62.300 0.430 0.000 1.027 154 V CB -1.144 30.968 31.823 0.482 0.000 0.646 154 V HN -0.039 8.464 8.190 0.520 0.000 0.447 155 R N -1.706 119.052 120.500 0.431 0.000 2.083 155 R HA -0.436 nan 4.340 nan 0.000 0.237 155 R C 2.184 178.630 176.300 0.244 0.000 1.137 155 R CA 3.813 60.132 56.100 0.364 0.000 0.951 155 R CB -0.120 30.306 30.300 0.210 0.000 0.851 155 R HN 0.247 8.769 8.270 0.419 0.000 0.434 156 T N 0.984 115.627 114.554 0.149 0.000 2.746 156 T HA -0.243 nan 4.350 nan 0.000 0.267 156 T C 2.464 177.167 174.700 0.005 0.000 1.039 156 T CA 4.517 66.656 62.100 0.065 0.000 1.142 156 T CB -0.545 68.346 68.868 0.039 0.000 0.866 156 T HN -0.312 8.019 8.240 0.151 0.000 0.444 157 F N 4.001 123.830 119.950 -0.202 0.000 2.069 157 F HA -0.432 nan 4.527 nan 0.000 0.298 157 F C 1.315 177.017 175.800 -0.164 0.000 1.113 157 F CA 3.445 61.259 58.000 -0.310 0.000 1.214 157 F CB 0.175 38.816 39.000 -0.597 0.000 0.978 157 F HN 0.124 8.305 8.300 -0.019 0.107 0.474 158 F N -3.560 116.433 119.950 0.072 0.000 2.546 158 F HA -0.346 nan 4.527 nan 0.000 0.298 158 F C 1.535 177.321 175.800 -0.023 0.000 1.120 158 F CA 3.418 61.450 58.000 0.052 0.000 1.456 158 F CB -0.383 38.741 39.000 0.208 0.000 1.088 158 F HN 0.078 8.656 8.300 0.464 0.000 0.572 159 Q N -0.916 118.943 119.800 0.098 0.000 2.224 159 Q HA -0.352 nan 4.340 nan 0.000 0.203 159 Q C 2.069 178.036 176.000 -0.055 0.000 0.970 159 Q CA 2.918 58.751 55.803 0.049 0.000 0.865 159 Q CB -0.434 28.329 28.738 0.041 0.000 0.922 159 Q HN -0.321 7.844 8.270 0.086 0.157 0.445 160 R N -0.342 120.056 120.500 -0.171 0.000 2.148 160 R HA -0.203 nan 4.340 nan 0.000 0.227 160 R C 0.882 177.034 176.300 -0.248 0.000 1.103 160 R CA 2.810 58.751 56.100 -0.266 0.000 0.983 160 R CB 0.081 30.170 30.300 -0.352 0.000 0.874 160 R HN -0.499 7.604 8.270 -0.239 0.024 0.451 161 L N -4.465 116.732 121.223 -0.043 0.000 2.653 161 L HA -0.014 nan 4.340 nan 0.000 0.231 161 L C -0.927 176.181 176.870 0.396 0.000 1.153 161 L CA -0.585 54.435 54.840 0.299 0.000 0.933 161 L CB -0.327 41.946 42.059 0.356 0.000 1.175 161 L HN -0.637 7.398 8.230 -0.075 0.150 0.473 162 N N -0.776 118.050 118.700 0.210 0.000 2.740 162 N HA -0.344 nan 4.740 nan 0.000 0.248 162 N C -1.662 173.954 175.510 0.177 0.000 1.062 162 N CA 1.308 54.468 53.050 0.184 0.000 0.704 162 N CB -0.743 37.899 38.487 0.258 0.000 0.968 162 N HN -0.259 7.951 8.380 0.069 0.210 0.547 163 M N -2.934 116.787 119.600 0.202 0.000 2.268 163 M HA 0.260 nan 4.480 nan 0.000 0.344 163 M C -0.600 175.781 176.300 0.135 0.000 1.106 163 M CA -1.983 53.416 55.300 0.164 0.000 1.010 163 M CB 1.213 33.934 32.600 0.201 0.000 1.649 163 M HN -0.345 8.083 8.290 0.230 0.000 0.443 164 N N 3.280 122.035 118.700 0.091 0.000 2.476 164 N HA 0.131 nan 4.740 nan 0.000 0.287 164 N C -0.003 175.571 175.510 0.108 0.000 1.262 164 N CA -1.215 51.891 53.050 0.093 0.000 0.980 164 N CB 0.683 39.211 38.487 0.068 0.000 1.163 164 N HN 0.588 9.353 8.380 0.073 -0.341 0.592 165 D N 0.334 120.817 120.400 0.137 0.000 2.106 165 D HA -0.306 nan 4.640 nan 0.000 0.191 165 D C 2.501 178.904 176.300 0.173 0.000 0.997 165 D CA 4.541 58.687 54.000 0.242 0.000 0.834 165 D CB -0.356 40.549 40.800 0.175 0.000 0.956 165 D HN 0.352 8.784 8.370 0.104 0.000 0.448 166 R N -1.052 119.513 120.500 0.109 0.000 2.073 166 R HA -0.337 nan 4.340 nan 0.000 0.234 166 R C 2.547 178.922 176.300 0.124 0.000 1.134 166 R CA 3.397 59.562 56.100 0.109 0.000 0.952 166 R CB -0.277 30.081 30.300 0.096 0.000 0.850 166 R HN 0.028 8.397 8.270 0.091 -0.044 0.433 167 E N -0.253 119.984 120.200 0.062 0.000 2.110 167 E HA -0.312 nan 4.350 nan 0.000 0.193 167 E C 2.640 179.172 176.600 -0.114 0.000 0.988 167 E CA 3.195 59.597 56.400 0.004 0.000 0.804 167 E CB -0.202 29.496 29.700 -0.002 0.000 0.745 167 E HN -0.053 8.703 8.360 0.061 -0.359 0.458 168 V N 0.732 120.524 119.914 -0.204 0.000 2.307 168 V HA -0.332 nan 4.120 nan 0.000 0.245 168 V C 1.974 177.858 176.094 -0.350 0.000 1.045 168 V CA 4.696 66.682 62.300 -0.524 0.000 1.024 168 V CB -0.786 30.740 31.823 -0.495 0.000 0.651 168 V HN 0.088 8.220 8.190 -0.097 0.000 0.449 169 V N -0.997 118.830 119.914 -0.145 0.000 2.407 169 V HA -0.449 nan 4.120 nan 0.000 0.248 169 V C 1.937 178.209 176.094 0.296 0.000 1.055 169 V CA 4.398 66.712 62.300 0.025 0.000 1.049 169 V CB -1.646 30.222 31.823 0.076 0.000 0.662 169 V HN -0.067 8.075 8.190 -0.080 0.000 0.455 170 A N -0.407 122.630 122.820 0.361 0.000 1.873 170 A HA -0.265 nan 4.320 nan 0.000 0.215 170 A C 2.517 180.344 177.584 0.406 0.000 1.186 170 A CA 3.264 55.561 52.037 0.434 0.000 0.616 170 A CB -0.717 18.452 19.000 0.282 0.000 0.823 170 A HN -0.080 8.236 8.150 0.277 0.000 0.442 171 L N -1.393 119.877 121.223 0.078 0.000 2.046 171 L HA -0.409 nan 4.340 nan 0.000 0.208 171 L C 2.437 179.184 176.870 -0.205 0.000 1.077 171 L CA 2.815 57.626 54.840 -0.048 0.000 0.747 171 L CB -0.153 41.735 42.059 -0.286 0.000 0.896 171 L HN 0.141 8.355 8.230 -0.026 0.000 0.432 172 M N -0.580 118.800 119.600 -0.368 0.000 2.358 172 M HA -0.229 nan 4.480 nan 0.000 0.264 172 M C 2.103 177.739 176.300 -1.107 0.000 1.064 172 M CA 2.394 57.264 55.300 -0.716 0.000 1.093 172 M CB -0.683 31.621 32.600 -0.493 0.000 1.401 172 M HN 0.217 8.340 8.290 -0.278 0.000 0.440 173 G N -1.953 106.468 108.800 -0.632 0.000 2.501 173 G HA2 -0.320 nan 3.960 nan 0.000 0.220 173 G HA3 -0.320 nan 3.960 nan 0.000 0.220 173 G C 0.340 174.713 174.900 -0.877 0.000 1.114 173 G CA 1.448 46.013 45.100 -0.892 0.000 0.757 173 G HN 0.053 8.109 8.290 -0.127 0.158 0.559 174 A N 1.874 124.304 122.820 -0.650 0.000 2.125 174 A HA -0.241 nan 4.320 nan 0.000 0.219 174 A C 1.423 178.612 177.584 -0.658 0.000 1.156 174 A CA 2.015 53.726 52.037 -0.544 0.000 0.671 174 A CB -0.670 18.177 19.000 -0.256 0.000 0.794 174 A HN -0.212 7.486 8.150 -0.471 0.170 0.459 175 H N -2.827 115.529 119.070 -1.189 0.000 2.567 175 H HA -0.208 nan 4.556 nan 0.000 0.276 175 H C 0.590 175.344 175.328 -0.956 0.000 1.016 175 H CA 1.127 56.235 56.048 -1.566 0.000 1.186 175 H CB -0.290 28.036 29.762 -2.394 0.000 1.351 175 H HN -0.160 7.118 8.280 -1.393 0.165 0.605 176 T N -0.756 113.423 114.554 -0.625 0.000 3.113 176 T HA -0.142 nan 4.350 nan 0.000 0.263 176 T C -0.605 173.974 174.700 -0.201 0.000 1.143 176 T CA 1.745 63.635 62.100 -0.349 0.000 1.090 176 T CB -0.024 68.538 68.868 -0.509 0.000 0.922 176 T HN -0.423 7.138 8.240 -0.811 0.192 0.521 177 L N -1.193 119.910 121.223 -0.200 0.000 2.330 177 L HA 0.351 nan 4.340 nan 0.000 0.271 177 L C 0.625 177.562 176.870 0.112 0.000 1.013 177 L CA -0.858 53.962 54.840 -0.034 0.000 0.816 177 L CB 1.842 43.883 42.059 -0.030 0.000 1.287 177 L HN -0.553 7.298 8.230 -0.330 0.181 0.435 178 G N 1.901 110.795 108.800 0.157 0.000 2.564 178 G HA2 -0.345 nan 3.960 nan 0.000 0.273 178 G HA3 -0.345 nan 3.960 nan 0.000 0.273 178 G C -2.660 172.409 174.900 0.280 0.000 1.242 178 G CA 0.804 46.035 45.100 0.218 0.000 0.951 178 G HN 0.776 9.037 8.290 0.112 0.095 0.564 179 K N -2.640 117.876 120.400 0.193 0.000 2.672 179 K HA 0.440 nan 4.320 nan 0.000 0.295 179 K C -2.038 174.304 176.600 -0.430 0.000 1.042 179 K CA -1.527 54.632 56.287 -0.213 0.000 0.869 179 K CB 2.928 35.232 32.500 -0.327 0.000 1.541 179 K HN -0.279 8.110 8.250 0.232 0.000 0.396 180 T N -2.820 111.342 114.554 -0.653 0.000 2.882 180 T HA 0.422 nan 4.350 nan 0.000 0.287 180 T C -0.329 174.097 174.700 -0.456 0.000 0.992 180 T CA -1.383 60.484 62.100 -0.387 0.000 1.076 180 T CB 1.053 69.738 68.868 -0.304 0.000 0.961 180 T HN 0.553 8.218 8.240 -0.786 0.103 0.490 181 H N 3.382 122.444 119.070 -0.012 0.000 2.539 181 H HA 0.430 nan 4.556 nan 0.000 0.332 181 H C 0.232 175.559 175.328 -0.001 0.000 1.031 181 H CA -1.018 55.020 56.048 -0.016 0.000 1.206 181 H CB 1.291 31.047 29.762 -0.010 0.000 1.446 181 H HN 0.446 8.807 8.280 0.135 0.000 0.496 182 L N 6.346 127.606 121.223 0.061 0.000 2.021 182 L HA -0.455 nan 4.340 nan 0.000 0.215 182 L C 1.131 178.016 176.870 0.024 0.000 1.074 182 L CA 4.200 59.048 54.840 0.013 0.000 0.760 182 L CB 0.121 42.166 42.059 -0.022 0.000 0.889 182 L HN 0.149 8.725 8.230 0.030 -0.328 0.433 183 K N -1.972 118.455 120.400 0.045 0.000 2.209 183 K HA -0.292 nan 4.320 nan 0.000 0.204 183 K C 1.075 177.700 176.600 0.042 0.000 1.048 183 K CA 2.419 58.724 56.287 0.031 0.000 0.940 183 K CB -0.516 32.000 32.500 0.026 0.000 0.729 183 K HN 0.179 8.452 8.250 0.063 0.015 0.451 184 N N -3.378 115.368 118.700 0.077 0.000 2.258 184 N HA -0.024 nan 4.740 nan 0.000 0.183 184 N C 0.925 176.496 175.510 0.102 0.000 1.029 184 N CA 2.198 55.297 53.050 0.083 0.000 0.857 184 N CB 0.805 39.357 38.487 0.109 0.000 1.008 184 N HN -0.254 8.051 8.380 0.115 0.145 0.433 185 S N -4.707 111.074 115.700 0.135 0.000 2.632 185 S HA 0.152 nan 4.470 nan 0.000 0.237 185 S C 0.332 174.991 174.600 0.098 0.000 1.037 185 S CA -0.448 57.859 58.200 0.178 0.000 1.009 185 S CB 2.265 65.645 63.200 0.301 0.000 0.974 185 S HN -0.317 8.080 8.310 0.146 0.000 0.544 186 G N 0.594 109.379 108.800 -0.024 0.000 2.132 186 G HA2 -0.342 nan 3.960 nan 0.000 0.234 186 G HA3 -0.342 nan 3.960 nan 0.000 0.234 186 G C -1.580 173.004 174.900 -0.527 0.000 0.989 186 G CA 0.531 45.483 45.100 -0.247 0.000 0.676 186 G HN -0.123 8.076 8.290 0.022 0.103 0.522 187 Y N -3.136 117.146 120.300 -0.029 0.000 2.512 187 Y HA 0.175 nan 4.550 nan 0.000 0.348 187 Y C -1.983 173.849 175.900 -0.114 0.000 0.990 187 Y CA -1.955 56.101 58.100 -0.073 0.000 1.033 187 Y CB 2.999 41.414 38.460 -0.075 0.000 1.259 187 Y HN -0.992 7.294 8.280 0.069 0.035 0.461 188 E N 1.894 122.091 120.200 -0.004 0.000 2.275 188 E HA 0.221 nan 4.350 nan 0.000 0.270 188 E C -1.019 175.491 176.600 -0.149 0.000 0.882 188 E CA -1.264 55.080 56.400 -0.093 0.000 0.758 188 E CB 2.393 32.052 29.700 -0.069 0.000 1.195 188 E HN 0.061 8.434 8.360 0.023 0.000 0.419 189 G N 4.249 112.908 108.800 -0.235 0.000 2.428 189 G HA2 -0.154 nan 3.960 nan 0.000 0.681 189 G HA3 -0.154 nan 3.960 nan 0.000 0.681 189 G C -3.332 171.341 174.900 -0.379 0.000 1.340 189 G CA -0.623 44.340 45.100 -0.229 0.000 0.915 189 G HN -0.081 8.040 8.290 -0.282 0.000 0.645 190 P HA 0.559 nan 4.420 nan 0.000 0.287 190 P C -0.194 177.058 177.300 -0.079 0.000 1.270 190 P CA -1.529 61.473 63.100 -0.163 0.000 0.844 190 P CB 1.418 33.138 31.700 0.032 0.000 1.068 191 W N -0.929 120.390 121.300 0.033 0.000 2.523 191 W HA 0.002 nan 4.660 nan 0.000 0.278 191 W C -0.225 176.218 176.519 -0.127 0.000 1.236 191 W CA 1.944 59.321 57.345 0.053 0.000 1.306 191 W CB 0.631 30.160 29.460 0.116 0.000 1.101 191 W HN 0.456 8.907 8.180 0.452 0.000 0.577 192 T N -8.289 106.314 114.554 0.083 0.000 2.896 192 T HA 0.274 nan 4.350 nan 0.000 0.297 192 T C -0.948 173.735 174.700 -0.029 0.000 1.108 192 T CA -1.799 60.170 62.100 -0.219 0.000 1.004 192 T CB 2.950 71.749 68.868 -0.115 0.000 1.159 192 T HN -0.664 7.712 8.240 0.226 0.000 0.499 193 A N 0.717 123.541 122.820 0.007 0.000 1.897 193 A HA -0.113 nan 4.320 nan 0.000 0.215 193 A C 0.060 177.701 177.584 0.095 0.000 1.181 193 A CA 2.316 54.461 52.037 0.179 0.000 0.620 193 A CB -0.152 19.003 19.000 0.257 0.000 0.821 193 A HN 0.398 8.442 8.150 -0.177 0.000 0.443 194 N N -1.870 116.862 118.700 0.053 0.000 3.250 194 N HA -0.045 nan 4.740 nan 0.000 0.307 194 N C -0.444 175.093 175.510 0.044 0.000 1.355 194 N CA -2.328 50.752 53.050 0.050 0.000 1.192 194 N CB -1.837 36.675 38.487 0.043 0.000 1.478 194 N HN -0.059 8.336 8.380 0.024 0.000 0.543 195 N N 0.252 118.988 118.700 0.060 0.000 2.567 195 N HA -0.224 nan 4.740 nan 0.000 0.195 195 N C -0.703 174.846 175.510 0.064 0.000 1.242 195 N CA 1.136 54.225 53.050 0.065 0.000 0.884 195 N CB -0.701 37.847 38.487 0.102 0.000 1.007 195 N HN -0.098 8.266 8.380 0.071 0.059 0.450 196 N N -4.186 114.553 118.700 0.065 0.000 2.241 196 N HA 0.045 nan 4.740 nan 0.000 0.238 196 N C -1.143 174.413 175.510 0.077 0.000 1.244 196 N CA -1.112 51.981 53.050 0.072 0.000 0.880 196 N CB 0.307 38.843 38.487 0.080 0.000 1.179 196 N HN -0.121 8.214 8.380 0.064 0.083 0.513 197 V N 0.956 120.913 119.914 0.070 0.000 2.444 197 V HA 0.218 nan 4.120 nan 0.000 0.294 197 V C -1.627 174.522 176.094 0.091 0.000 1.022 197 V CA -0.743 61.613 62.300 0.094 0.000 0.850 197 V CB 0.892 32.765 31.823 0.083 0.000 0.992 197 V HN -0.511 7.640 8.190 0.051 0.069 0.426 198 F N 9.995 129.946 119.950 0.001 0.000 2.434 198 F HA 0.026 nan 4.527 nan 0.000 0.358 198 F C -1.467 174.424 175.800 0.152 0.000 1.136 198 F CA 0.492 58.469 58.000 -0.039 0.000 1.157 198 F CB 0.219 39.089 39.000 -0.217 0.000 1.167 198 F HN 0.732 9.186 8.300 0.256 0.000 0.539 199 D N 3.873 124.256 120.400 -0.028 0.000 2.812 199 D HA 0.194 nan 4.640 nan 0.000 0.318 199 D C -1.461 174.910 176.300 0.118 0.000 1.234 199 D CA -1.873 52.261 54.000 0.223 0.000 0.989 199 D CB 2.051 42.931 40.800 0.133 0.000 1.442 199 D HN -0.545 7.633 8.370 -0.320 0.000 0.537 200 N N -4.940 113.858 118.700 0.163 0.000 2.322 200 N HA 0.062 nan 4.740 nan 0.000 0.216 200 N C 1.406 176.913 175.510 -0.006 0.000 1.144 200 N CA 0.075 53.152 53.050 0.045 0.000 0.830 200 N CB -0.346 38.225 38.487 0.141 0.000 1.034 200 N HN 0.222 8.705 8.380 0.172 0.000 0.484 201 S N 1.595 117.262 115.700 -0.055 0.000 2.400 201 S HA -0.382 nan 4.470 nan 0.000 0.232 201 S C 0.971 175.507 174.600 -0.107 0.000 1.025 201 S CA 3.071 61.230 58.200 -0.068 0.000 0.993 201 S CB -0.214 62.939 63.200 -0.080 0.000 0.808 201 S HN -0.320 8.154 8.310 -0.058 -0.198 0.478 202 F N 2.694 122.413 119.950 -0.386 0.000 2.126 202 F HA -0.410 nan 4.527 nan 0.000 0.299 202 F C 0.988 176.538 175.800 -0.418 0.000 1.096 202 F CA 3.495 61.212 58.000 -0.472 0.000 1.255 202 F CB -0.039 38.488 39.000 -0.789 0.000 0.997 202 F HN -0.179 7.990 8.300 -0.177 0.025 0.479 203 Y N -2.810 117.388 120.300 -0.170 0.000 2.200 203 Y HA -0.448 nan 4.550 nan 0.000 0.290 203 Y C 2.135 177.932 175.900 -0.173 0.000 1.137 203 Y CA 3.614 61.578 58.100 -0.227 0.000 1.163 203 Y CB -0.263 38.119 38.460 -0.131 0.000 0.988 203 Y HN -0.805 7.229 8.280 -0.409 0.000 0.518 204 L N -1.559 119.683 121.223 0.033 0.000 2.046 204 L HA -0.554 nan 4.340 nan 0.000 0.208 204 L C 2.176 179.055 176.870 0.015 0.000 1.077 204 L CA 3.195 58.047 54.840 0.019 0.000 0.747 204 L CB -0.643 41.425 42.059 0.015 0.000 0.896 204 L HN -0.520 7.738 8.230 0.046 0.000 0.432 205 N N -0.661 118.033 118.700 -0.010 0.000 2.142 205 N HA -0.256 nan 4.740 nan 0.000 0.186 205 N C 2.429 178.127 175.510 0.314 0.000 1.023 205 N CA 2.864 55.977 53.050 0.105 0.000 0.852 205 N CB -0.570 37.944 38.487 0.045 0.000 0.998 205 N HN 0.098 8.436 8.380 -0.070 0.000 0.424 206 L N 0.412 121.683 121.223 0.080 0.000 2.042 206 L HA -0.263 nan 4.340 nan 0.000 0.210 206 L C 2.259 179.220 176.870 0.152 0.000 1.076 206 L CA 3.232 58.080 54.840 0.014 0.000 0.749 206 L CB -0.174 41.619 42.059 -0.444 0.000 0.893 206 L HN -0.335 7.799 8.230 -0.161 0.000 0.432 207 L N -2.395 118.862 121.223 0.056 0.000 2.162 207 L HA -0.290 nan 4.340 nan 0.000 0.205 207 L C 1.480 178.388 176.870 0.064 0.000 1.086 207 L CA 2.598 57.460 54.840 0.037 0.000 0.778 207 L CB -0.065 41.994 42.059 0.000 0.000 0.928 207 L HN -0.076 8.155 8.230 0.015 0.008 0.446 208 N N -3.627 115.113 118.700 0.066 0.000 2.388 208 N HA 0.036 nan 4.740 nan 0.000 0.176 208 N C 0.353 175.843 175.510 -0.033 0.000 1.062 208 N CA 0.967 54.030 53.050 0.022 0.000 0.895 208 N CB 1.082 39.577 38.487 0.014 0.000 1.018 208 N HN -0.169 8.258 8.380 0.079 0.000 0.456 209 E N -0.488 119.661 120.200 -0.084 0.000 2.374 209 E HA 0.043 nan 4.350 nan 0.000 0.260 209 E C -0.997 175.290 176.600 -0.521 0.000 1.101 209 E CA -0.587 55.568 56.400 -0.408 0.000 0.907 209 E CB 1.025 30.218 29.700 -0.846 0.000 1.014 209 E HN -0.559 7.835 8.360 0.058 0.000 0.427 210 D N 2.510 122.611 120.400 -0.498 0.000 2.396 210 D HA 0.238 nan 4.640 nan 0.000 0.225 210 D C -1.027 175.097 176.300 -0.292 0.000 1.121 210 D CA -0.452 53.393 54.000 -0.259 0.000 0.853 210 D CB -0.334 40.389 40.800 -0.129 0.000 1.043 210 D HN 0.271 8.358 8.370 -0.471 0.000 0.500 211 W N 1.562 122.976 121.300 0.190 0.000 2.376 211 W HA 0.192 nan 4.660 nan 0.000 0.322 211 W C -0.278 176.449 176.519 0.346 0.000 1.160 211 W CA -1.194 56.326 57.345 0.292 0.000 1.218 211 W CB 1.374 31.063 29.460 0.380 0.000 1.205 211 W HN -0.138 8.173 8.180 0.219 0.000 0.559 212 K N 1.295 122.010 120.400 0.525 0.000 2.426 212 K HA 0.297 nan 4.320 nan 0.000 0.254 212 K C -1.488 175.098 176.600 -0.023 0.000 0.936 212 K CA -1.406 55.026 56.287 0.243 0.000 0.801 212 K CB 3.446 36.006 32.500 0.100 0.000 1.139 212 K HN 0.557 9.027 8.250 0.541 0.104 0.424 213 L N 5.482 126.417 121.223 -0.479 0.000 2.407 213 L HA 0.105 nan 4.340 nan 0.000 0.282 213 L C -0.671 175.913 176.870 -0.476 0.000 1.110 213 L CA 0.259 54.477 54.840 -1.037 0.000 0.863 213 L CB -0.087 41.165 42.059 -1.345 0.000 1.207 213 L HN 0.395 8.430 8.230 -0.325 0.000 0.454 214 E N 7.219 127.203 120.200 -0.360 0.000 2.393 214 E HA 0.406 nan 4.350 nan 0.000 0.265 214 E C -2.123 174.370 176.600 -0.178 0.000 0.941 214 E CA -2.008 54.271 56.400 -0.202 0.000 0.801 214 E CB 4.021 33.653 29.700 -0.114 0.000 1.313 214 E HN 0.683 8.803 8.360 -0.401 0.000 0.435 215 K N 0.139 120.463 120.400 -0.126 0.000 2.244 215 K HA 0.347 nan 4.320 nan 0.000 0.260 215 K C -0.909 175.637 176.600 -0.091 0.000 0.951 215 K CA -0.869 55.352 56.287 -0.110 0.000 0.826 215 K CB 1.517 33.957 32.500 -0.099 0.000 1.108 215 K HN 0.065 8.249 8.250 -0.110 0.000 0.433 216 N N 6.254 124.896 118.700 -0.096 0.000 2.364 216 N HA 0.108 nan 4.740 nan 0.000 0.264 216 N C 0.812 176.266 175.510 -0.092 0.000 1.263 216 N CA -0.844 52.152 53.050 -0.089 0.000 0.959 216 N CB 0.408 38.837 38.487 -0.097 0.000 1.204 216 N HN 0.444 8.758 8.380 -0.110 0.000 0.550 217 D N -1.516 118.835 120.400 -0.081 0.000 2.351 217 D HA -0.189 nan 4.640 nan 0.000 0.216 217 D C -0.041 176.209 176.300 -0.083 0.000 0.968 217 D CA 2.788 56.745 54.000 -0.072 0.000 0.899 217 D CB -0.762 40.004 40.800 -0.057 0.000 0.907 217 D HN 0.563 8.887 8.370 -0.075 0.000 0.514 218 A N -2.165 120.586 122.820 -0.115 0.000 2.345 218 A HA 0.026 nan 4.320 nan 0.000 0.225 218 A C -0.269 177.234 177.584 -0.135 0.000 1.243 218 A CA -0.489 51.471 52.037 -0.129 0.000 0.875 218 A CB 0.143 19.036 19.000 -0.178 0.000 0.929 218 A HN -0.325 7.937 8.150 -0.133 -0.192 0.502 219 N N -3.530 115.098 118.700 -0.121 0.000 2.776 219 N HA -0.428 nan 4.740 nan 0.000 0.250 219 N C -1.944 173.490 175.510 -0.127 0.000 1.112 219 N CA 1.046 54.033 53.050 -0.106 0.000 0.733 219 N CB -0.437 38.001 38.487 -0.081 0.000 1.097 219 N HN 0.045 8.188 8.380 -0.112 0.170 0.558 220 N N -0.734 117.860 118.700 -0.177 0.000 2.361 220 N HA 0.268 nan 4.740 nan 0.000 0.302 220 N C -1.368 174.069 175.510 -0.122 0.000 1.074 220 N CA -0.720 52.214 53.050 -0.193 0.000 0.850 220 N CB 2.654 40.870 38.487 -0.450 0.000 1.228 220 N HN -0.335 8.209 8.380 -0.195 -0.281 0.491 221 E N 1.347 121.511 120.200 -0.060 0.000 2.313 221 E HA 0.279 nan 4.350 nan 0.000 0.276 221 E C -1.190 175.404 176.600 -0.010 0.000 1.031 221 E CA 0.510 56.854 56.400 -0.094 0.000 0.857 221 E CB 0.778 30.386 29.700 -0.153 0.000 1.040 221 E HN 0.243 8.580 8.360 -0.039 0.000 0.408 222 Q N 0.294 120.022 119.800 -0.120 0.000 2.435 222 Q HA 0.562 nan 4.340 nan 0.000 0.282 222 Q C -1.576 174.293 176.000 -0.218 0.000 1.020 222 Q CA -2.119 53.651 55.803 -0.055 0.000 0.820 222 Q CB 3.371 32.188 28.738 0.131 0.000 1.436 222 Q HN 0.702 8.847 8.270 -0.208 0.000 0.395 223 W N 0.584 121.836 121.300 -0.081 0.000 2.322 223 W HA 0.113 nan 4.660 nan 0.000 0.307 223 W C -0.643 176.002 176.519 0.211 0.000 1.220 223 W CA 0.277 57.592 57.345 -0.051 0.000 1.210 223 W CB 0.719 29.974 29.460 -0.341 0.000 1.223 223 W HN 0.578 8.868 8.180 0.183 0.000 0.511 224 D N 3.666 124.364 120.400 0.496 0.000 2.342 224 D HA 0.755 nan 4.640 nan 0.000 0.243 224 D C -1.107 175.417 176.300 0.373 0.000 1.019 224 D CA -1.023 53.240 54.000 0.439 0.000 0.864 224 D CB 3.826 44.721 40.800 0.159 0.000 1.315 224 D HN 0.700 9.283 8.370 0.356 0.000 0.468 225 S N 0.354 116.114 115.700 0.099 0.000 2.568 225 S HA 0.593 nan 4.470 nan 0.000 0.302 225 S C 1.266 175.729 174.600 -0.228 0.000 1.082 225 S CA -2.064 55.958 58.200 -0.298 0.000 1.009 225 S CB 2.740 65.447 63.200 -0.823 0.000 1.069 225 S HN 0.410 8.837 8.310 0.195 0.000 0.500 226 K N 4.435 124.695 120.400 -0.233 0.000 2.152 226 K HA -0.290 nan 4.320 nan 0.000 0.206 226 K C 1.371 177.816 176.600 -0.259 0.000 1.048 226 K CA 3.176 59.348 56.287 -0.192 0.000 0.933 226 K CB -0.339 32.066 32.500 -0.159 0.000 0.721 226 K HN 0.776 8.875 8.250 -0.252 0.000 0.447 227 S N -3.780 111.680 115.700 -0.401 0.000 2.547 227 S HA -0.089 nan 4.470 nan 0.000 0.235 227 S C 0.720 174.903 174.600 -0.694 0.000 0.980 227 S CA 1.083 58.933 58.200 -0.584 0.000 0.941 227 S CB 0.171 62.869 63.200 -0.837 0.000 0.763 227 S HN -0.186 7.850 8.310 -0.420 0.022 0.532 228 G N -0.744 107.772 108.800 -0.474 0.000 2.131 228 G HA2 -0.284 nan 3.960 nan 0.000 0.223 228 G HA3 -0.284 nan 3.960 nan 0.000 0.223 228 G C -0.782 174.042 174.900 -0.127 0.000 0.990 228 G CA 0.080 45.016 45.100 -0.273 0.000 0.671 228 G HN -0.304 7.583 8.290 -0.368 0.183 0.521 229 Y N -1.258 119.063 120.300 0.035 0.000 2.519 229 Y HA 0.589 nan 4.550 nan 0.000 0.324 229 Y C -1.332 174.750 175.900 0.303 0.000 1.214 229 Y CA -2.558 55.632 58.100 0.149 0.000 1.260 229 Y CB 2.148 40.758 38.460 0.251 0.000 1.311 229 Y HN -0.544 7.543 8.280 -0.321 0.000 0.505 230 M N -2.690 117.163 119.600 0.421 0.000 2.618 230 M HA 0.722 nan 4.480 nan 0.000 0.281 230 M C -1.809 174.465 176.300 -0.043 0.000 1.267 230 M CA -1.170 54.273 55.300 0.237 0.000 0.845 230 M CB 4.174 36.758 32.600 -0.026 0.000 1.732 230 M HN 0.270 8.742 8.290 0.304 0.000 0.461 231 M N -1.384 118.150 119.600 -0.110 0.000 2.378 231 M HA 0.495 nan 4.480 nan 0.000 0.289 231 M C -1.749 174.595 176.300 0.074 0.000 1.136 231 M CA -1.214 54.039 55.300 -0.078 0.000 0.917 231 M CB 4.237 36.566 32.600 -0.451 0.000 1.669 231 M HN 0.784 9.086 8.290 0.021 0.000 0.461 232 L N 2.176 123.487 121.223 0.148 0.000 2.453 232 L HA 0.237 nan 4.340 nan 0.000 0.261 232 L C -0.985 176.002 176.870 0.195 0.000 1.179 232 L CA -1.654 53.208 54.840 0.037 0.000 0.813 232 L CB -0.905 41.141 42.059 -0.021 0.000 1.110 232 L HN 0.430 9.179 8.230 0.336 -0.317 0.466 233 P HA -0.235 nan 4.420 nan 0.000 0.217 233 P C 0.884 178.337 177.300 0.255 0.000 1.148 233 P CA 3.012 66.298 63.100 0.310 0.000 0.828 233 P CB 0.037 31.864 31.700 0.212 0.000 0.783 234 T N -6.117 108.552 114.554 0.192 0.000 2.904 234 T HA -0.222 nan 4.350 nan 0.000 0.267 234 T C 1.527 176.346 174.700 0.198 0.000 1.059 234 T CA 3.363 65.590 62.100 0.211 0.000 1.137 234 T CB -0.852 68.147 68.868 0.218 0.000 0.879 234 T HN -0.379 7.933 8.240 0.137 0.010 0.467 235 D N 1.891 122.427 120.400 0.226 0.000 2.103 235 D HA -0.153 nan 4.640 nan 0.000 0.199 235 D C 1.943 178.259 176.300 0.027 0.000 0.978 235 D CA 2.994 57.129 54.000 0.224 0.000 0.829 235 D CB -0.193 40.827 40.800 0.367 0.000 0.981 235 D HN -0.442 7.942 8.370 0.242 0.130 0.464 236 Y N 0.967 121.166 120.300 -0.168 0.000 2.274 236 Y HA -0.362 nan 4.550 nan 0.000 0.290 236 Y C 1.790 177.558 175.900 -0.220 0.000 1.145 236 Y CA 3.096 60.953 58.100 -0.406 0.000 1.203 236 Y CB 0.353 38.354 38.460 -0.766 0.000 0.984 236 Y HN 0.041 8.425 8.280 0.173 0.000 0.533 237 S N 0.352 116.099 115.700 0.079 0.000 2.442 237 S HA -0.372 nan 4.470 nan 0.000 0.236 237 S C 1.766 176.423 174.600 0.095 0.000 1.007 237 S CA 3.054 61.326 58.200 0.120 0.000 0.965 237 S CB -0.519 62.815 63.200 0.224 0.000 0.773 237 S HN -0.210 8.076 8.310 0.156 0.118 0.504 238 L N -0.960 120.258 121.223 -0.009 0.000 2.275 238 L HA -0.205 nan 4.340 nan 0.000 0.215 238 L C 0.828 177.675 176.870 -0.037 0.000 1.119 238 L CA 2.260 57.093 54.840 -0.012 0.000 0.790 238 L CB -0.021 41.980 42.059 -0.097 0.000 0.919 238 L HN -0.496 7.545 8.230 -0.045 0.162 0.443 239 I N -9.076 111.358 120.570 -0.226 0.000 3.968 239 I HA 0.032 nan 4.170 nan 0.000 0.328 239 I C 1.040 177.017 176.117 -0.233 0.000 1.290 239 I CA 0.873 62.008 61.300 -0.275 0.000 1.163 239 I CB 0.569 38.296 38.000 -0.455 0.000 1.024 239 I HN -0.213 7.644 8.210 -0.341 0.148 0.413 240 Q N 0.285 119.977 119.800 -0.180 0.000 2.250 240 Q HA -0.115 nan 4.340 nan 0.000 0.200 240 Q C 0.305 176.303 176.000 -0.003 0.000 0.941 240 Q CA 1.468 57.228 55.803 -0.073 0.000 0.872 240 Q CB 0.653 29.398 28.738 0.012 0.000 0.965 240 Q HN -0.595 7.405 8.270 -0.167 0.169 0.480 241 D N 0.245 120.669 120.400 0.040 0.000 2.308 241 D HA 0.290 nan 4.640 nan 0.000 0.251 241 D C -1.100 175.193 176.300 -0.013 0.000 1.127 241 D CA -2.421 51.588 54.000 0.014 0.000 0.876 241 D CB 1.968 42.774 40.800 0.011 0.000 1.176 241 D HN -0.581 7.837 8.370 0.081 0.000 0.446 242 P HA -0.214 nan 4.420 nan 0.000 0.215 242 P C 1.055 178.326 177.300 -0.049 0.000 1.153 242 P CA 2.327 65.402 63.100 -0.042 0.000 0.853 242 P CB 0.425 32.099 31.700 -0.044 0.000 0.788 243 K N -2.021 118.323 120.400 -0.092 0.000 2.025 243 K HA -0.248 nan 4.320 nan 0.000 0.207 243 K C 2.681 179.281 176.600 -0.001 0.000 1.049 243 K CA 3.183 59.414 56.287 -0.094 0.000 0.933 243 K CB -0.145 32.248 32.500 -0.179 0.000 0.714 243 K HN -0.514 7.775 8.250 -0.126 -0.114 0.438 244 Y N -1.060 119.218 120.300 -0.038 0.000 2.224 244 Y HA -0.371 nan 4.550 nan 0.000 0.289 244 Y C 2.309 178.164 175.900 -0.076 0.000 1.146 244 Y CA 1.609 59.682 58.100 -0.044 0.000 1.182 244 Y CB 0.275 38.727 38.460 -0.015 0.000 0.983 244 Y HN -0.469 8.063 8.280 -0.088 -0.304 0.524 245 L N -1.036 120.237 121.223 0.082 0.000 2.042 245 L HA -0.470 nan 4.340 nan 0.000 0.210 245 L C 1.744 178.582 176.870 -0.053 0.000 1.076 245 L CA 3.115 57.947 54.840 -0.014 0.000 0.749 245 L CB -0.485 41.550 42.059 -0.039 0.000 0.893 245 L HN 0.204 8.484 8.230 0.084 0.000 0.432 246 S N -0.621 115.047 115.700 -0.054 0.000 2.368 246 S HA -0.325 nan 4.470 nan 0.000 0.225 246 S C 2.559 177.065 174.600 -0.156 0.000 1.030 246 S CA 4.208 62.355 58.200 -0.088 0.000 0.999 246 S CB -0.688 62.468 63.200 -0.073 0.000 0.844 246 S HN -0.506 7.784 8.310 -0.033 0.000 0.459 247 I N 1.489 121.954 120.570 -0.176 0.000 2.353 247 I HA -0.348 nan 4.170 nan 0.000 0.248 247 I C 1.500 177.306 176.117 -0.518 0.000 1.119 247 I CA 3.472 64.544 61.300 -0.379 0.000 1.417 247 I CB -0.213 37.614 38.000 -0.290 0.000 1.078 247 I HN -0.870 7.274 8.210 -0.091 0.011 0.421 248 V N 0.954 120.714 119.914 -0.256 0.000 2.287 248 V HA -0.567 nan 4.120 nan 0.000 0.248 248 V C 1.966 177.936 176.094 -0.208 0.000 1.053 248 V CA 5.130 67.325 62.300 -0.175 0.000 1.027 248 V CB -1.109 30.709 31.823 -0.008 0.000 0.646 248 V HN 0.158 8.264 8.190 -0.140 0.000 0.447 249 K N -1.928 118.375 120.400 -0.161 0.000 2.097 249 K HA -0.403 nan 4.320 nan 0.000 0.206 249 K C 2.158 178.669 176.600 -0.148 0.000 1.049 249 K CA 3.551 59.766 56.287 -0.120 0.000 0.933 249 K CB -0.376 32.068 32.500 -0.093 0.000 0.717 249 K HN -0.096 8.067 8.250 -0.146 0.000 0.442 250 E N -0.459 119.598 120.200 -0.238 0.000 2.051 250 E HA -0.273 nan 4.350 nan 0.000 0.192 250 E C 2.622 179.133 176.600 -0.148 0.000 0.991 250 E CA 2.816 59.081 56.400 -0.225 0.000 0.799 250 E CB -0.030 29.470 29.700 -0.333 0.000 0.748 250 E HN -0.534 7.550 8.360 -0.288 0.103 0.449 251 Y N -1.660 118.460 120.300 -0.299 0.000 2.314 251 Y HA -0.240 nan 4.550 nan 0.000 0.293 251 Y C 2.347 178.072 175.900 -0.291 0.000 1.129 251 Y CA 1.180 59.032 58.100 -0.414 0.000 1.201 251 Y CB 0.319 38.110 38.460 -1.115 0.000 0.999 251 Y HN -0.175 7.748 8.280 -0.596 0.000 0.541 252 A N -1.789 120.982 122.820 -0.081 0.000 2.067 252 A HA -0.183 nan 4.320 nan 0.000 0.219 252 A C 0.409 178.001 177.584 0.014 0.000 1.158 252 A CA 2.290 54.337 52.037 0.017 0.000 0.661 252 A CB -0.649 18.364 19.000 0.023 0.000 0.801 252 A HN -0.123 7.931 8.150 -0.159 0.000 0.452 253 N N -3.628 115.071 118.700 -0.001 0.000 2.187 253 N HA 0.055 nan 4.740 nan 0.000 0.212 253 N C -1.415 174.107 175.510 0.019 0.000 1.152 253 N CA 0.085 53.137 53.050 0.004 0.000 0.872 253 N CB 1.290 39.769 38.487 -0.013 0.000 1.025 253 N HN -0.758 7.457 8.380 -0.021 0.153 0.514 254 D N 0.387 120.817 120.400 0.050 0.000 2.337 254 D HA 0.241 nan 4.640 nan 0.000 0.238 254 D C -0.430 175.929 176.300 0.099 0.000 1.331 254 D CA -0.165 53.874 54.000 0.066 0.000 0.967 254 D CB 0.938 41.788 40.800 0.083 0.000 1.382 254 D HN -0.738 7.549 8.370 0.064 0.121 0.549 255 Q N 4.570 124.387 119.800 0.029 0.000 2.096 255 Q HA -0.404 nan 4.340 nan 0.000 0.204 255 Q C 1.462 177.398 176.000 -0.107 0.000 0.982 255 Q CA 3.672 59.456 55.803 -0.032 0.000 0.850 255 Q CB 0.133 28.772 28.738 -0.165 0.000 0.901 255 Q HN 0.433 8.703 8.270 0.000 0.000 0.422 256 D N -0.898 119.447 120.400 -0.091 0.000 2.117 256 D HA -0.261 nan 4.640 nan 0.000 0.197 256 D C 1.849 178.198 176.300 0.083 0.000 0.987 256 D CA 3.257 57.230 54.000 -0.045 0.000 0.829 256 D CB -0.030 40.757 40.800 -0.021 0.000 0.961 256 D HN -0.219 8.170 8.370 -0.067 -0.060 0.460 257 K N -0.187 120.286 120.400 0.122 0.000 2.057 257 K HA -0.259 nan 4.320 nan 0.000 0.207 257 K C 1.979 178.700 176.600 0.200 0.000 1.049 257 K CA 2.295 58.693 56.287 0.186 0.000 0.931 257 K CB -0.486 32.155 32.500 0.235 0.000 0.714 257 K HN -0.550 8.082 8.250 0.104 -0.319 0.440 258 F N 0.765 120.714 119.950 -0.002 0.000 2.102 258 F HA -0.363 nan 4.527 nan 0.000 0.298 258 F C 1.495 177.352 175.800 0.095 0.000 1.105 258 F CA 2.266 60.072 58.000 -0.322 0.000 1.239 258 F CB -0.314 38.543 39.000 -0.238 0.000 0.991 258 F HN -0.490 7.995 8.300 0.308 0.000 0.474 259 F N -1.348 118.413 119.950 -0.315 0.000 2.095 259 F HA -0.670 nan 4.527 nan 0.000 0.298 259 F C 2.020 177.713 175.800 -0.179 0.000 1.104 259 F CA 3.499 61.312 58.000 -0.311 0.000 1.232 259 F CB 0.060 38.989 39.000 -0.118 0.000 0.987 259 F HN -0.118 8.366 8.300 0.307 0.000 0.475 260 K N -1.306 119.159 120.400 0.107 0.000 2.057 260 K HA -0.382 nan 4.320 nan 0.000 0.206 260 K C 2.321 178.932 176.600 0.018 0.000 1.050 260 K CA 3.739 60.058 56.287 0.054 0.000 0.935 260 K CB -0.271 32.271 32.500 0.070 0.000 0.715 260 K HN -0.124 8.218 8.250 0.154 0.000 0.439 261 D N -0.041 120.375 120.400 0.027 0.000 2.144 261 D HA -0.192 nan 4.640 nan 0.000 0.200 261 D C 2.161 178.451 176.300 -0.017 0.000 0.978 261 D CA 3.137 57.161 54.000 0.040 0.000 0.833 261 D CB -0.343 40.545 40.800 0.147 0.000 0.961 261 D HN -0.119 8.276 8.370 0.041 0.000 0.470 262 F N 1.180 120.984 119.950 -0.244 0.000 2.146 262 F HA -0.311 nan 4.527 nan 0.000 0.298 262 F C 1.433 177.135 175.800 -0.164 0.000 1.096 262 F CA 3.225 61.073 58.000 -0.253 0.000 1.275 262 F CB 0.638 39.311 39.000 -0.545 0.000 1.008 262 F HN 0.330 8.460 8.300 -0.108 0.105 0.480 263 S N -0.343 115.303 115.700 -0.090 0.000 2.365 263 S HA -0.427 nan 4.470 nan 0.000 0.225 263 S C 2.436 176.970 174.600 -0.110 0.000 1.039 263 S CA 4.019 62.164 58.200 -0.093 0.000 1.033 263 S CB -0.407 62.757 63.200 -0.059 0.000 0.887 263 S HN 0.063 8.349 8.310 -0.040 0.000 0.447 264 K N 0.308 120.652 120.400 -0.093 0.000 2.002 264 K HA -0.299 nan 4.320 nan 0.000 0.209 264 K C 2.136 178.671 176.600 -0.108 0.000 1.048 264 K CA 3.135 59.374 56.287 -0.081 0.000 0.930 264 K CB -0.089 32.384 32.500 -0.046 0.000 0.714 264 K HN -0.526 7.682 8.250 -0.071 0.000 0.438 265 A N -0.796 121.940 122.820 -0.139 0.000 1.933 265 A HA -0.192 nan 4.320 nan 0.000 0.218 265 A C 2.015 179.498 177.584 -0.168 0.000 1.175 265 A CA 2.910 54.861 52.037 -0.143 0.000 0.628 265 A CB -0.825 18.090 19.000 -0.143 0.000 0.814 265 A HN -0.182 7.882 8.150 -0.144 0.000 0.444 266 F N -0.628 119.006 119.950 -0.527 0.000 2.163 266 F HA -0.414 nan 4.527 nan 0.000 0.297 266 F C 1.347 177.025 175.800 -0.203 0.000 1.094 266 F CA 3.504 61.215 58.000 -0.482 0.000 1.290 266 F CB 0.755 39.270 39.000 -0.809 0.000 1.017 266 F HN 0.404 8.472 8.300 -0.387 0.000 0.483 267 E N -0.072 120.043 120.200 -0.143 0.000 2.077 267 E HA -0.471 nan 4.350 nan 0.000 0.193 267 E C 1.909 178.405 176.600 -0.174 0.000 0.989 267 E CA 3.200 59.506 56.400 -0.157 0.000 0.800 267 E CB -0.216 29.421 29.700 -0.105 0.000 0.746 267 E HN -0.298 8.007 8.360 -0.092 0.000 0.452 268 K N -0.850 119.465 120.400 -0.142 0.000 2.032 268 K HA -0.328 nan 4.320 nan 0.000 0.209 268 K C 2.327 178.843 176.600 -0.141 0.000 1.048 268 K CA 3.016 59.229 56.287 -0.124 0.000 0.927 268 K CB -0.012 32.440 32.500 -0.081 0.000 0.712 268 K HN -0.391 7.782 8.250 -0.128 0.000 0.441 269 L N -0.983 120.170 121.223 -0.117 0.000 2.013 269 L HA -0.319 nan 4.340 nan 0.000 0.212 269 L C 2.646 179.442 176.870 -0.122 0.000 1.073 269 L CA 3.232 58.038 54.840 -0.057 0.000 0.753 269 L CB -0.008 42.064 42.059 0.022 0.000 0.890 269 L HN -0.162 7.997 8.230 -0.119 0.000 0.432 270 L N -4.468 116.620 121.223 -0.224 0.000 2.456 270 L HA -0.223 nan 4.340 nan 0.000 0.224 270 L C 1.734 178.534 176.870 -0.117 0.000 1.148 270 L CA 2.483 57.217 54.840 -0.177 0.000 0.825 270 L CB -0.665 41.247 42.059 -0.245 0.000 0.937 270 L HN -0.102 7.937 8.230 -0.318 0.000 0.450 271 E N -1.673 118.441 120.200 -0.143 0.000 2.489 271 E HA 0.017 nan 4.350 nan 0.000 0.204 271 E C -0.314 176.152 176.600 -0.224 0.000 1.006 271 E CA -0.279 56.074 56.400 -0.080 0.000 0.936 271 E CB 0.640 30.344 29.700 0.007 0.000 1.002 271 E HN -0.462 7.611 8.360 -0.170 0.185 0.488 272 N N 1.126 119.562 118.700 -0.441 0.000 2.357 272 N HA -0.234 nan 4.740 nan 0.000 0.257 272 N C 0.304 175.157 175.510 -1.094 0.000 1.250 272 N CA 1.846 54.296 53.050 -1.000 0.000 0.862 272 N CB -0.064 37.544 38.487 -1.464 0.000 1.066 272 N HN -0.545 7.624 8.380 -0.351 0.000 0.468 273 G N -0.151 108.094 108.800 -0.924 0.000 2.199 273 G HA2 -0.371 nan 3.960 nan 0.000 0.254 273 G HA3 -0.371 nan 3.960 nan 0.000 0.254 273 G C -0.715 174.084 174.900 -0.168 0.000 0.982 273 G CA 0.530 45.461 45.100 -0.282 0.000 0.632 273 G HN 0.321 8.092 8.290 -0.864 0.000 0.529 274 I N 1.223 121.639 120.570 -0.257 0.000 2.359 274 I HA 0.030 nan 4.170 nan 0.000 0.294 274 I C -0.809 175.043 176.117 -0.441 0.000 0.987 274 I CA -0.673 60.404 61.300 -0.372 0.000 1.225 274 I CB 0.650 38.360 38.000 -0.484 0.000 1.366 274 I HN -0.467 7.494 8.210 -0.290 0.075 0.466 275 T N 9.102 123.398 114.554 -0.431 0.000 2.733 275 T HA 0.334 nan 4.350 nan 0.000 0.294 275 T C -1.298 173.156 174.700 -0.409 0.000 0.956 275 T CA -0.421 61.505 62.100 -0.290 0.000 0.987 275 T CB 0.349 69.111 68.868 -0.177 0.000 0.920 275 T HN 0.958 8.833 8.240 -0.428 0.107 0.470 276 F N 6.762 126.667 119.950 -0.074 0.000 2.391 276 F HA 0.338 nan 4.527 nan 0.000 0.359 276 F C -1.824 173.937 175.800 -0.065 0.000 1.122 276 F CA -3.166 54.785 58.000 -0.080 0.000 1.120 276 F CB 0.258 39.185 39.000 -0.123 0.000 1.142 276 F HN 0.186 8.516 8.300 0.050 0.000 0.483 277 P HA -0.064 nan 4.420 nan 0.000 0.268 277 P C 0.395 177.723 177.300 0.046 0.000 1.208 277 P CA -0.431 62.695 63.100 0.044 0.000 0.777 277 P CB 0.826 32.546 31.700 0.034 0.000 0.875 278 K N 1.999 122.412 120.400 0.022 0.000 2.280 278 K HA -0.172 nan 4.320 nan 0.000 0.202 278 K C 0.501 177.102 176.600 0.000 0.000 1.047 278 K CA 2.129 58.420 56.287 0.007 0.000 0.942 278 K CB -0.493 32.007 32.500 0.000 0.000 0.739 278 K HN 0.502 8.761 8.250 0.016 0.000 0.457 279 D N -4.193 116.213 120.400 0.009 0.000 2.339 279 D HA -0.087 nan 4.640 nan 0.000 0.217 279 D C -0.555 175.751 176.300 0.010 0.000 1.050 279 D CA -0.489 53.516 54.000 0.008 0.000 0.856 279 D CB -0.123 40.686 40.800 0.015 0.000 0.922 279 D HN -0.205 8.129 8.370 0.016 0.046 0.518 280 A N 2.318 125.148 122.820 0.015 0.000 2.483 280 A HA -0.011 nan 4.320 nan 0.000 0.238 280 A C -1.488 176.064 177.584 -0.053 0.000 1.070 280 A CA -1.386 50.658 52.037 0.011 0.000 0.770 280 A CB -0.465 18.576 19.000 0.068 0.000 1.008 280 A HN -0.490 7.485 8.150 0.025 0.189 0.497 281 P HA 0.009 nan 4.420 nan 0.000 0.270 281 P C -0.845 176.282 177.300 -0.289 0.000 1.223 281 P CA -0.628 62.395 63.100 -0.128 0.000 0.785 281 P CB 0.538 32.199 31.700 -0.065 0.000 0.923 282 S N 0.708 116.253 115.700 -0.258 0.000 2.589 282 S HA 0.050 nan 4.470 nan 0.000 0.265 282 S C -1.033 173.256 174.600 -0.517 0.000 1.342 282 S CA -0.431 57.582 58.200 -0.313 0.000 1.005 282 S CB -1.030 62.052 63.200 -0.197 0.000 0.909 282 S HN 0.037 8.251 8.310 -0.160 0.000 0.555 283 P HA 0.035 nan 4.420 nan 0.000 0.268 283 P C -1.278 175.794 177.300 -0.380 0.000 1.205 283 P CA 0.447 63.230 63.100 -0.530 0.000 0.771 283 P CB 0.348 31.827 31.700 -0.368 0.000 0.858 284 F N 2.929 122.765 119.950 -0.190 0.000 2.384 284 F HA 0.083 nan 4.527 nan 0.000 0.338 284 F C -0.036 175.515 175.800 -0.415 0.000 1.103 284 F CA -0.472 57.370 58.000 -0.263 0.000 1.157 284 F CB 2.229 41.034 39.000 -0.324 0.000 1.167 284 F HN 0.655 8.572 8.300 -0.479 0.096 0.529 285 I N 3.165 123.649 120.570 -0.143 0.000 2.437 285 I HA 0.071 nan 4.170 nan 0.000 0.279 285 I C -1.069 174.979 176.117 -0.115 0.000 1.028 285 I CA -1.345 59.866 61.300 -0.149 0.000 1.142 285 I CB 1.133 39.087 38.000 -0.075 0.000 1.266 285 I HN 0.159 8.339 8.210 -0.050 0.000 0.461 286 F N 6.300 126.303 119.950 0.088 0.000 2.429 286 F HA -0.021 nan 4.527 nan 0.000 0.348 286 F C -0.175 175.441 175.800 -0.305 0.000 1.109 286 F CA -0.691 57.182 58.000 -0.212 0.000 1.232 286 F CB 0.922 39.490 39.000 -0.719 0.000 1.157 286 F HN 0.176 8.315 8.300 -0.269 0.000 0.564 287 K N 2.515 122.870 120.400 -0.076 0.000 2.218 287 K HA 0.206 nan 4.320 nan 0.000 0.276 287 K C -0.057 176.448 176.600 -0.158 0.000 1.022 287 K CA -0.054 56.194 56.287 -0.064 0.000 0.946 287 K CB 0.837 33.349 32.500 0.020 0.000 1.000 287 K HN 0.272 8.530 8.250 0.013 0.000 0.468 288 T N -0.538 114.024 114.554 0.013 0.000 2.788 288 T HA 0.191 nan 4.350 nan 0.000 0.287 288 T C 1.098 175.890 174.700 0.153 0.000 1.007 288 T CA -1.036 61.164 62.100 0.168 0.000 1.005 288 T CB 0.990 69.952 68.868 0.157 0.000 1.012 288 T HN 0.246 8.830 8.240 0.034 -0.323 0.530 289 L N 1.573 122.917 121.223 0.201 0.000 2.042 289 L HA -0.329 nan 4.340 nan 0.000 0.210 289 L C 1.622 178.547 176.870 0.091 0.000 1.076 289 L CA 3.293 58.212 54.840 0.132 0.000 0.749 289 L CB -0.588 41.539 42.059 0.113 0.000 0.893 289 L HN 0.058 8.703 8.230 0.259 -0.259 0.432 290 E N -1.606 118.648 120.200 0.090 0.000 2.085 290 E HA -0.395 nan 4.350 nan 0.000 0.194 290 E C 2.833 179.470 176.600 0.061 0.000 0.994 290 E CA 3.230 59.672 56.400 0.071 0.000 0.801 290 E CB -0.459 29.284 29.700 0.072 0.000 0.743 290 E HN 0.273 8.691 8.360 0.105 0.006 0.453 291 E N -1.396 118.842 120.200 0.063 0.000 2.204 291 E HA -0.231 nan 4.350 nan 0.000 0.194 291 E C 1.799 178.427 176.600 0.047 0.000 0.989 291 E CA 2.066 58.497 56.400 0.051 0.000 0.824 291 E CB -0.066 29.663 29.700 0.048 0.000 0.756 291 E HN -0.470 7.851 8.360 0.074 0.084 0.477 292 Q N -3.667 116.164 119.800 0.051 0.000 2.425 292 Q HA 0.003 nan 4.340 nan 0.000 0.204 292 Q C 0.619 176.646 176.000 0.043 0.000 0.933 292 Q CA 0.019 55.850 55.803 0.047 0.000 0.939 292 Q CB 0.815 29.583 28.738 0.049 0.000 1.044 292 Q HN -0.430 7.744 8.270 0.060 0.132 0.513 293 G N -1.500 107.328 108.800 0.045 0.000 2.160 293 G HA2 -0.396 nan 3.960 nan 0.000 0.251 293 G HA3 -0.396 nan 3.960 nan 0.000 0.251 293 G C -0.701 174.223 174.900 0.040 0.000 1.008 293 G CA 0.602 45.726 45.100 0.040 0.000 0.724 293 G HN -0.453 7.676 8.290 0.049 0.190 0.514 294 L N 0.000 121.251 121.223 0.047 0.000 2.949 294 L HA 0.000 nan 4.340 nan 0.000 0.249 294 L CA 0.000 54.867 54.840 0.046 0.000 0.813 294 L CB 0.000 42.089 42.059 0.050 0.000 0.961 294 L HN 0.000 8.233 8.230 0.053 0.029 0.502