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 3iex_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GXXXXXXXXG VKDKITIPYT DATA SEQUENCE KIPNFPQTXX XXXSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVEX DATA SEQUENCE XXXXXXXXXX XTGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.556 174.600 -0.074 0.000 1.055 4 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 4 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 5 V N 4.615 124.467 119.914 -0.103 0.000 2.364 5 V HA 0.471 4.592 4.120 0.001 0.000 0.272 5 V C 0.121 176.151 176.094 -0.106 0.000 1.036 5 V CA -0.330 61.913 62.300 -0.094 0.000 0.880 5 V CB 0.760 32.523 31.823 -0.101 0.000 0.991 5 V HN 0.550 nan 8.190 nan 0.000 0.460 6 T N 5.069 119.578 114.554 -0.075 0.000 2.822 6 T HA 0.048 4.399 4.350 0.001 0.000 0.288 6 T C 0.897 175.549 174.700 -0.080 0.000 0.991 6 T CA 0.408 62.465 62.100 -0.071 0.000 1.176 6 T CB 0.572 69.416 68.868 -0.040 0.000 0.951 6 T HN 0.893 nan 8.240 nan 0.000 0.526 7 A N 5.075 127.824 122.820 -0.119 0.000 2.958 7 A HA 0.158 4.479 4.320 0.001 0.000 0.247 7 A C 1.018 178.563 177.584 -0.066 0.000 1.679 7 A CA -0.683 51.258 52.037 -0.161 0.000 1.345 7 A CB -0.910 17.928 19.000 -0.270 0.000 1.013 7 A HN 0.929 nan 8.150 nan 0.000 0.641 8 N N -0.753 117.982 118.700 0.059 0.000 2.447 8 N HA 0.312 5.052 4.740 0.001 0.000 0.271 8 N C 0.919 176.654 175.510 0.374 0.000 1.226 8 N CA -0.838 52.343 53.050 0.219 0.000 0.980 8 N CB 0.615 39.164 38.487 0.104 0.000 1.206 8 N HN 0.019 nan 8.380 nan 0.000 0.558 9 I N 0.513 121.265 120.570 0.304 0.000 2.264 9 I HA -0.232 3.939 4.170 0.001 0.000 0.248 9 I C 2.013 178.162 176.117 0.053 0.000 1.111 9 I CA 1.559 62.894 61.300 0.057 0.000 1.382 9 I CB -0.614 37.236 38.000 -0.250 0.000 1.060 9 I HN 0.533 nan 8.210 nan 0.000 0.418 10 E N 0.555 120.781 120.200 0.044 0.000 2.047 10 E HA -0.154 4.196 4.350 0.001 0.000 0.191 10 E C 2.002 178.620 176.600 0.030 0.000 0.987 10 E CA 1.107 57.524 56.400 0.028 0.000 0.799 10 E CB -0.656 29.058 29.700 0.023 0.000 0.752 10 E HN 0.552 nan 8.360 nan 0.000 0.449 11 N N 0.427 119.149 118.700 0.037 0.000 2.171 11 N HA -0.084 4.657 4.740 0.001 0.000 0.184 11 N C 2.011 177.531 175.510 0.017 0.000 1.021 11 N CA 0.711 53.770 53.050 0.016 0.000 0.854 11 N CB -0.206 38.277 38.487 -0.008 0.000 0.994 11 N HN -0.002 nan 8.380 nan 0.000 0.426 12 V N 1.282 121.231 119.914 0.059 0.000 2.427 12 V HA -0.138 3.982 4.120 0.001 0.000 0.248 12 V C 2.331 178.438 176.094 0.021 0.000 1.051 12 V CA 1.280 63.623 62.300 0.071 0.000 1.048 12 V CB -0.354 31.595 31.823 0.210 0.000 0.666 12 V HN 0.235 nan 8.190 nan 0.000 0.456 13 K N 0.070 120.448 120.400 -0.037 0.000 2.097 13 K HA -0.170 4.151 4.320 0.001 0.000 0.206 13 K C 2.250 178.634 176.600 -0.359 0.000 1.049 13 K CA 1.354 57.463 56.287 -0.296 0.000 0.933 13 K CB -0.081 32.279 32.500 -0.233 0.000 0.717 13 K HN 0.392 nan 8.250 nan 0.000 0.442 14 K N -0.034 120.320 120.400 -0.076 0.000 2.002 14 K HA -0.130 4.190 4.320 0.001 0.000 0.209 14 K C 1.977 178.622 176.600 0.075 0.000 1.048 14 K CA 1.554 57.867 56.287 0.044 0.000 0.930 14 K CB -0.141 32.389 32.500 0.051 0.000 0.714 14 K HN -0.039 nan 8.250 nan 0.000 0.438 15 V N 1.340 121.290 119.914 0.060 0.000 2.343 15 V HA -0.268 3.853 4.120 0.001 0.000 0.247 15 V C 2.342 178.525 176.094 0.150 0.000 1.051 15 V CA 2.094 64.472 62.300 0.129 0.000 1.036 15 V CB -0.681 31.238 31.823 0.160 0.000 0.654 15 V HN 0.387 nan 8.190 nan 0.000 0.451 16 A N -1.029 121.830 122.820 0.066 0.000 1.898 16 A HA -0.247 4.073 4.320 0.001 0.000 0.216 16 A C 1.989 179.626 177.584 0.088 0.000 1.181 16 A CA 1.972 54.044 52.037 0.058 0.000 0.620 16 A CB -0.867 18.131 19.000 -0.003 0.000 0.819 16 A HN 0.727 nan 8.150 nan 0.000 0.442 17 H N -2.279 116.843 119.070 0.086 0.000 2.353 17 H HA -0.167 4.390 4.556 0.001 0.000 0.300 17 H C 2.202 177.563 175.328 0.055 0.000 1.090 17 H CA 1.248 57.329 56.048 0.056 0.000 1.327 17 H CB -0.139 29.656 29.762 0.056 0.000 1.383 17 H HN 0.697 nan 8.280 nan 0.000 0.508 18 H N 1.113 120.260 119.070 0.130 0.000 2.293 18 H HA -0.126 4.430 4.556 0.001 0.000 0.300 18 H C 2.266 177.602 175.328 0.013 0.000 1.082 18 H CA 1.749 57.834 56.048 0.061 0.000 1.308 18 H CB -0.113 29.681 29.762 0.054 0.000 1.375 18 H HN 0.290 nan 8.280 nan 0.000 0.495 19 I N 1.086 121.665 120.570 0.015 0.000 2.248 19 I HA -0.309 3.861 4.170 0.001 0.000 0.248 19 I C 2.548 178.536 176.117 -0.215 0.000 1.107 19 I CA 1.347 62.578 61.300 -0.115 0.000 1.373 19 I CB -0.280 37.717 38.000 -0.004 0.000 1.055 19 I HN 0.393 nan 8.210 nan 0.000 0.418 20 Q N 0.393 120.129 119.800 -0.106 0.000 2.364 20 Q HA -0.167 4.174 4.340 0.001 0.000 0.207 20 Q C 1.974 177.894 176.000 -0.134 0.000 0.970 20 Q CA 0.941 56.681 55.803 -0.105 0.000 0.888 20 Q CB 0.046 28.787 28.738 0.005 0.000 0.951 20 Q HN 0.521 nan 8.270 nan 0.000 0.469 21 K N 0.138 120.438 120.400 -0.166 0.000 2.186 21 K HA 0.018 4.338 4.320 0.001 0.000 0.202 21 K C 1.734 178.207 176.600 -0.211 0.000 1.052 21 K CA 0.556 56.739 56.287 -0.173 0.000 0.965 21 K CB 0.200 32.592 32.500 -0.180 0.000 0.746 21 K HN 0.141 nan 8.250 nan 0.000 0.457 22 L N 0.564 121.614 121.223 -0.288 0.000 2.376 22 L HA -0.006 4.334 4.340 0.001 0.000 0.219 22 L C 0.930 177.650 176.870 -0.249 0.000 1.133 22 L CA 0.516 55.200 54.840 -0.261 0.000 0.816 22 L CB 0.124 42.015 42.059 -0.280 0.000 0.933 22 L HN 0.127 nan 8.230 nan 0.000 0.449 23 T N -2.528 111.852 114.554 -0.290 0.000 2.885 23 T HA 0.192 4.542 4.350 0.001 0.000 0.322 23 T C 0.515 175.080 174.700 -0.225 0.000 1.387 23 T CA -0.036 61.887 62.100 -0.295 0.000 1.041 23 T CB 1.601 70.150 68.868 -0.531 0.000 1.287 23 T HN 0.027 nan 8.240 nan 0.000 0.491 24 S N 2.312 117.924 115.700 -0.146 0.000 2.517 24 S HA 0.312 4.782 4.470 0.001 0.000 0.214 24 S C 0.788 175.352 174.600 -0.060 0.000 0.991 24 S CA -0.219 57.928 58.200 -0.088 0.000 0.906 24 S CB -0.519 62.648 63.200 -0.055 0.000 0.789 24 S HN 0.690 nan 8.310 nan 0.000 0.513 25 I N 3.231 123.761 120.570 -0.066 0.000 2.578 25 I HA 0.077 4.248 4.170 0.001 0.000 0.286 25 I C -0.492 175.671 176.117 0.077 0.000 1.126 25 I CA -0.193 61.126 61.300 0.032 0.000 1.380 25 I CB 0.554 38.628 38.000 0.123 0.000 1.408 25 I HN 0.014 nan 8.210 nan 0.000 0.532 26 V N 10.150 130.109 119.914 0.076 0.000 2.356 26 V HA 0.169 4.290 4.120 0.001 0.000 0.258 26 V C -1.741 174.426 176.094 0.122 0.000 1.065 26 V CA -1.491 60.867 62.300 0.096 0.000 0.935 26 V CB 0.266 32.123 31.823 0.057 0.000 1.061 26 V HN 0.579 nan 8.190 nan 0.000 0.484 27 P HA 0.233 nan 4.420 nan 0.000 0.276 27 P C 0.019 177.362 177.300 0.072 0.000 1.230 27 P CA -0.159 63.015 63.100 0.125 0.000 0.776 27 P CB 1.451 33.222 31.700 0.118 0.000 0.888 28 E N 1.608 121.832 120.200 0.041 0.000 2.389 28 E HA 0.187 4.538 4.350 0.001 0.000 0.199 28 E C 0.265 176.869 176.600 0.007 0.000 0.978 28 E CA 0.279 56.693 56.400 0.023 0.000 0.912 28 E CB 0.185 29.893 29.700 0.013 0.000 0.907 28 E HN 0.448 nan 8.360 nan 0.000 0.494 29 I N 0.799 121.370 120.570 0.000 0.000 2.436 29 I HA 0.364 4.534 4.170 0.001 0.000 0.289 29 I C 0.063 176.168 176.117 -0.019 0.000 1.010 29 I CA -0.985 60.306 61.300 -0.015 0.000 1.098 29 I CB 2.128 40.112 38.000 -0.026 0.000 1.266 29 I HN -0.109 nan 8.210 nan 0.000 0.434 30 G N 6.777 115.567 108.800 -0.016 0.000 2.367 30 G HA2 0.789 4.749 3.960 0.001 0.000 0.314 30 G HA3 0.789 4.749 3.960 0.001 0.000 0.314 30 G C -0.757 174.145 174.900 0.003 0.000 1.130 30 G CA -0.392 44.695 45.100 -0.022 0.000 0.864 30 G HN 0.504 nan 8.290 nan 0.000 0.486 31 I N 2.116 122.690 120.570 0.005 0.000 2.500 31 I HA 0.309 4.480 4.170 0.001 0.000 0.286 31 I C -0.725 175.420 176.117 0.045 0.000 1.063 31 I CA -0.508 60.830 61.300 0.064 0.000 1.062 31 I CB 2.217 40.272 38.000 0.091 0.000 1.223 31 I HN 0.230 nan 8.210 nan 0.000 0.435 32 I N 5.416 126.023 120.570 0.063 0.000 2.354 32 I HA 0.326 4.496 4.170 0.001 0.000 0.286 32 I C -0.381 175.755 176.117 0.031 0.000 1.007 32 I CA -0.435 60.885 61.300 0.033 0.000 1.167 32 I CB 1.311 39.318 38.000 0.012 0.000 1.320 32 I HN 0.525 nan 8.210 nan 0.000 0.458 33 C N 5.286 124.586 119.300 -0.000 0.000 2.435 33 C HA 0.580 5.040 4.460 0.001 0.000 0.375 33 C C 1.280 176.263 174.990 -0.011 0.000 1.281 33 C CA -0.431 58.562 59.018 -0.042 0.000 1.963 33 C CB 0.106 27.803 27.740 -0.072 0.000 2.490 33 C HN 0.929 nan 8.230 nan 0.000 0.557 44 V N 0.617 120.541 119.914 0.016 0.000 2.649 44 V HA 0.733 4.854 4.120 0.001 0.000 0.292 44 V C 0.136 176.244 176.094 0.024 0.000 1.055 44 V CA -0.703 61.610 62.300 0.021 0.000 1.023 44 V CB 1.535 33.370 31.823 0.020 0.000 0.992 44 V HN 0.268 nan 8.190 nan 0.000 0.480 45 K N 3.041 123.457 120.400 0.026 0.000 2.144 45 K HA 0.256 4.576 4.320 0.001 0.000 0.270 45 K C -0.079 176.538 176.600 0.029 0.000 1.005 45 K CA -0.005 56.297 56.287 0.025 0.000 0.932 45 K CB 0.435 32.949 32.500 0.023 0.000 1.021 45 K HN 0.977 nan 8.250 nan 0.000 0.462 46 D N 1.706 122.121 120.400 0.026 0.000 2.689 46 D HA -0.192 4.448 4.640 0.001 0.000 0.237 46 D C -0.673 175.650 176.300 0.039 0.000 1.148 46 D CA 1.065 55.082 54.000 0.027 0.000 0.656 46 D CB -0.757 40.059 40.800 0.026 0.000 1.050 46 D HN 0.649 nan 8.370 nan 0.000 0.426 47 K N -0.165 120.259 120.400 0.039 0.000 2.185 47 K HA 0.464 4.784 4.320 0.001 0.000 0.271 47 K C -0.061 176.575 176.600 0.060 0.000 1.013 47 K CA -0.464 55.856 56.287 0.056 0.000 0.943 47 K CB 1.390 33.916 32.500 0.043 0.000 0.998 47 K HN -0.035 nan 8.250 nan 0.000 0.468 48 I N 3.112 123.742 120.570 0.099 0.000 2.410 48 I HA 0.127 4.298 4.170 0.001 0.000 0.286 48 I C -0.668 175.526 176.117 0.129 0.000 1.009 48 I CA -0.506 60.845 61.300 0.085 0.000 1.111 48 I CB 1.528 39.561 38.000 0.055 0.000 1.262 48 I HN 0.721 nan 8.210 nan 0.000 0.443 49 T N 7.643 122.241 114.554 0.073 0.000 2.762 49 T HA 0.529 4.880 4.350 0.001 0.000 0.303 49 T C 0.356 175.088 174.700 0.055 0.000 0.977 49 T CA -0.151 61.987 62.100 0.063 0.000 0.961 49 T CB 0.369 69.248 68.868 0.017 0.000 0.944 49 T HN 0.258 nan 8.240 nan 0.000 0.481 50 I N 7.052 127.680 120.570 0.097 0.000 2.337 50 I HA 0.268 4.439 4.170 0.001 0.000 0.285 50 I C -1.983 174.155 176.117 0.036 0.000 1.041 50 I CA -2.636 58.707 61.300 0.071 0.000 1.199 50 I CB 1.280 39.343 38.000 0.106 0.000 1.370 50 I HN 0.265 nan 8.210 nan 0.000 0.470 51 P HA -0.066 nan 4.420 nan 0.000 0.265 51 P C 0.108 177.445 177.300 0.062 0.000 1.193 51 P CA 0.092 63.164 63.100 -0.047 0.000 0.765 51 P CB 0.558 32.247 31.700 -0.019 0.000 0.823 52 Y N 1.643 121.939 120.300 -0.007 0.000 2.193 52 Y HA -0.202 4.348 4.550 0.001 0.000 0.285 52 Y C 2.663 178.614 175.900 0.084 0.000 1.166 52 Y CA 1.940 60.049 58.100 0.015 0.000 1.181 52 Y CB -2.417 36.201 38.460 0.263 0.000 0.976 52 Y HN 0.398 nan 8.280 nan 0.000 0.520 53 T N -1.811 112.879 114.554 0.227 0.000 2.849 53 T HA -0.248 4.102 4.350 0.001 0.000 0.270 53 T C 1.824 176.596 174.700 0.119 0.000 1.066 53 T CA 1.673 63.868 62.100 0.158 0.000 1.130 53 T CB -0.248 68.682 68.868 0.104 0.000 0.864 53 T HN 0.240 nan 8.240 nan 0.000 0.481 54 K N 0.640 121.107 120.400 0.111 0.000 2.296 54 K HA 0.215 4.535 4.320 0.001 0.000 0.200 54 K C 0.318 177.000 176.600 0.137 0.000 1.048 54 K CA 0.237 56.591 56.287 0.111 0.000 0.966 54 K CB -0.134 32.427 32.500 0.102 0.000 0.754 54 K HN 0.511 nan 8.250 nan 0.000 0.466 55 I N 2.949 123.588 120.570 0.115 0.000 2.304 55 I HA 0.245 4.415 4.170 0.001 0.000 0.291 55 I C -2.327 173.808 176.117 0.030 0.000 1.018 55 I CA -2.733 58.616 61.300 0.081 0.000 1.260 55 I CB 1.057 39.069 38.000 0.020 0.000 1.390 55 I HN -0.139 nan 8.210 nan 0.000 0.475 56 P HA 0.140 nan 4.420 nan 0.000 0.271 56 P C -0.127 177.165 177.300 -0.013 0.000 1.216 56 P CA -0.001 63.032 63.100 -0.112 0.000 0.776 56 P CB 0.324 31.876 31.700 -0.247 0.000 0.881 57 N N -1.384 117.317 118.700 0.001 0.000 2.690 57 N HA -0.267 4.473 4.740 0.001 0.000 0.249 57 N C -0.384 175.121 175.510 -0.009 0.000 1.125 57 N CA 0.193 53.235 53.050 -0.013 0.000 0.794 57 N CB -1.289 37.183 38.487 -0.025 0.000 1.152 57 N HN 0.384 nan 8.380 nan 0.000 0.571 58 F N 1.410 121.303 119.950 -0.096 0.000 2.385 58 F HA 0.422 4.950 4.527 0.001 0.000 0.336 58 F C -1.921 173.768 175.800 -0.186 0.000 1.100 58 F CA -2.135 55.779 58.000 -0.143 0.000 1.116 58 F CB 0.885 39.836 39.000 -0.082 0.000 1.166 58 F HN -0.206 nan 8.300 nan 0.000 0.511 59 P HA 0.061 nan 4.420 nan 0.000 0.267 59 P C -1.670 175.621 177.300 -0.014 0.000 1.200 59 P CA -0.003 62.640 63.100 -0.762 0.000 0.772 59 P CB 0.577 31.071 31.700 -2.009 0.000 0.855 60 Q N 0.900 120.833 119.800 0.222 0.000 2.333 60 Q HA 0.375 4.715 4.340 0.001 0.000 0.267 60 Q C -0.164 176.186 176.000 0.582 0.000 1.012 60 Q CA -0.466 55.617 55.803 0.466 0.000 0.824 60 Q CB 0.933 29.848 28.738 0.296 0.000 1.290 60 Q HN 0.498 nan 8.270 nan 0.000 0.449 68 G N 1.645 110.284 108.800 -0.269 0.000 2.614 68 G HA2 0.505 4.466 3.960 0.001 0.000 0.239 68 G HA3 0.505 4.466 3.960 0.001 0.000 0.239 68 G C -0.392 173.850 174.900 -1.096 0.000 1.240 68 G CA -0.137 44.527 45.100 -0.726 0.000 0.842 68 G HN 0.747 nan 8.290 nan 0.000 0.584 69 N N -0.588 117.505 118.700 -1.011 0.000 2.284 69 N HA 0.308 5.048 4.740 0.001 0.000 0.289 69 N C -1.656 173.706 175.510 -0.247 0.000 1.179 69 N CA -0.697 52.010 53.050 -0.571 0.000 0.774 69 N CB 2.429 40.771 38.487 -0.242 0.000 1.548 69 N HN 0.230 nan 8.380 nan 0.000 0.473 70 L N 2.208 123.450 121.223 0.031 0.000 2.283 70 L HA 0.478 4.819 4.340 0.001 0.000 0.281 70 L C -0.996 175.899 176.870 0.041 0.000 1.033 70 L CA -0.542 54.364 54.840 0.111 0.000 0.848 70 L CB 0.089 42.263 42.059 0.192 0.000 1.226 70 L HN 0.427 nan 8.230 nan 0.000 0.429 71 I N 5.339 125.863 120.570 -0.076 0.000 2.301 71 I HA 0.271 4.442 4.170 0.001 0.000 0.292 71 I C -0.214 175.822 176.117 -0.135 0.000 1.046 71 I CA 0.274 61.559 61.300 -0.025 0.000 1.282 71 I CB 0.111 38.094 38.000 -0.029 0.000 1.409 71 I HN 0.238 nan 8.210 nan 0.000 0.484 72 F N 4.060 124.013 119.950 0.005 0.000 2.399 72 F HA 0.860 5.388 4.527 0.001 0.000 0.328 72 F C 1.008 176.811 175.800 0.006 0.000 1.084 72 F CA -0.168 57.836 58.000 0.007 0.000 1.053 72 F CB 1.679 40.680 39.000 0.002 0.000 1.209 72 F HN 0.598 nan 8.300 nan 0.000 0.502 73 G N 0.203 109.108 108.800 0.176 0.000 2.404 73 G HA2 0.428 4.388 3.960 0.001 0.000 0.253 73 G HA3 0.428 4.388 3.960 0.001 0.000 0.253 73 G C -1.519 173.424 174.900 0.072 0.000 1.253 73 G CA -0.427 44.736 45.100 0.106 0.000 0.917 73 G HN 0.750 nan 8.290 nan 0.000 0.480 74 T N -1.274 113.309 114.554 0.049 0.000 2.824 74 T HA 0.758 5.109 4.350 0.001 0.000 0.282 74 T C -0.769 173.948 174.700 0.029 0.000 0.993 74 T CA -0.592 61.531 62.100 0.037 0.000 0.967 74 T CB 1.912 70.799 68.868 0.032 0.000 0.960 74 T HN 0.785 nan 8.240 nan 0.000 0.441 75 L N 2.490 123.728 121.223 0.025 0.000 2.439 75 L HA 0.440 4.780 4.340 0.001 0.000 0.270 75 L C -0.149 176.734 176.870 0.021 0.000 0.972 75 L CA -0.692 54.163 54.840 0.026 0.000 0.836 75 L CB 1.991 44.067 42.059 0.028 0.000 1.255 75 L HN 1.075 nan 8.230 nan 0.000 0.404 76 S N 2.904 118.619 115.700 0.024 0.000 3.550 76 S HA -0.211 4.259 4.470 0.001 0.000 0.372 76 S C 1.091 175.698 174.600 0.012 0.000 0.966 76 S CA 0.975 59.187 58.200 0.020 0.000 1.229 76 S CB -1.307 61.904 63.200 0.018 0.000 0.917 76 S HN 1.356 nan 8.310 nan 0.000 0.496 77 G N -0.082 108.727 108.800 0.014 0.000 2.203 77 G HA2 -0.336 3.625 3.960 0.001 0.000 0.263 77 G HA3 -0.336 3.625 3.960 0.001 0.000 0.263 77 G C -0.034 174.871 174.900 0.010 0.000 1.012 77 G CA 0.606 45.713 45.100 0.012 0.000 0.749 77 G HN 0.622 nan 8.290 nan 0.000 0.512 78 R N -0.351 120.156 120.500 0.010 0.000 2.750 78 R HA 0.426 4.767 4.340 0.001 0.000 0.281 78 R C 0.089 176.401 176.300 0.019 0.000 0.972 78 R CA -0.951 55.154 56.100 0.009 0.000 0.912 78 R CB 1.111 31.409 30.300 -0.004 0.000 1.187 78 R HN 0.258 nan 8.270 nan 0.000 0.464 79 K N 1.779 122.195 120.400 0.027 0.000 2.349 79 K HA 0.234 4.554 4.320 0.001 0.000 0.288 79 K C 0.276 176.899 176.600 0.038 0.000 1.058 79 K CA -0.235 56.080 56.287 0.046 0.000 0.953 79 K CB 0.750 33.287 32.500 0.061 0.000 0.997 79 K HN 0.416 nan 8.250 nan 0.000 0.477 80 V N 0.077 120.010 119.914 0.032 0.000 2.914 80 V HA 0.627 4.747 4.120 0.001 0.000 0.314 80 V C -0.789 175.253 176.094 -0.088 0.000 1.084 80 V CA -1.005 61.288 62.300 -0.013 0.000 0.963 80 V CB 1.957 33.771 31.823 -0.014 0.000 1.025 80 V HN 0.421 nan 8.190 nan 0.000 0.432 81 V N 4.017 123.813 119.914 -0.196 0.000 2.487 81 V HA 0.723 4.843 4.120 0.001 0.000 0.298 81 V C -0.601 175.319 176.094 -0.291 0.000 1.028 81 V CA -0.245 61.752 62.300 -0.505 0.000 0.860 81 V CB 1.849 33.215 31.823 -0.761 0.000 0.991 81 V HN 0.927 nan 8.190 nan 0.000 0.427 82 V N 7.939 127.694 119.914 -0.266 0.000 2.435 82 V HA 0.459 4.579 4.120 0.001 0.000 0.290 82 V C 0.288 176.334 176.094 -0.080 0.000 1.030 82 V CA -0.489 61.742 62.300 -0.116 0.000 0.881 82 V CB 1.730 33.512 31.823 -0.069 0.000 0.983 82 V HN 0.891 nan 8.190 nan 0.000 0.445 83 M N 4.467 124.065 119.600 -0.003 0.000 2.094 83 M HA 0.328 4.809 4.480 0.001 0.000 0.348 83 M C -0.173 176.173 176.300 0.077 0.000 1.267 83 M CA 0.064 55.426 55.300 0.104 0.000 1.125 83 M CB 0.678 33.352 32.600 0.123 0.000 1.527 83 M HN 0.676 nan 8.290 nan 0.000 0.447 84 Q N 2.970 122.803 119.800 0.054 0.000 2.372 84 Q HA 0.534 4.875 4.340 0.001 0.000 0.259 84 Q C -0.500 175.445 176.000 -0.091 0.000 0.993 84 Q CA -0.255 55.523 55.803 -0.042 0.000 0.854 84 Q CB 1.310 29.987 28.738 -0.101 0.000 1.231 84 Q HN 0.946 nan 8.270 nan 0.000 0.462 85 G N 3.321 112.095 108.800 -0.043 0.000 3.353 85 G HA2 -0.143 3.817 3.960 0.001 0.000 0.682 85 G HA3 -0.143 3.817 3.960 0.001 0.000 0.682 85 G C -1.235 173.566 174.900 -0.165 0.000 1.192 85 G CA -0.805 44.254 45.100 -0.068 0.000 1.111 85 G HN 0.602 nan 8.290 nan 0.000 0.493 86 R N 0.664 120.969 120.500 -0.325 0.000 2.787 86 R HA 0.828 5.169 4.340 0.001 0.000 0.271 86 R C -0.707 175.099 176.300 -0.824 0.000 0.993 86 R CA -0.980 54.826 56.100 -0.491 0.000 0.993 86 R CB 0.842 30.924 30.300 -0.364 0.000 1.155 86 R HN 0.303 nan 8.270 nan 0.000 0.486 87 F N 2.914 122.586 119.950 -0.462 0.000 2.359 87 F HA 0.338 4.865 4.527 0.001 0.000 0.369 87 F C 0.058 175.628 175.800 -0.383 0.000 1.084 87 F CA -0.624 57.055 58.000 -0.535 0.000 1.096 87 F CB 0.844 39.376 39.000 -0.780 0.000 1.335 87 F HN 0.246 nan 8.300 nan 0.000 0.457 88 H N 3.931 123.019 119.070 0.029 0.000 2.487 88 H HA 0.229 4.785 4.556 0.001 0.000 0.333 88 H C 1.029 176.213 175.328 -0.240 0.000 1.114 88 H CA -0.522 55.351 56.048 -0.292 0.000 1.310 88 H CB 1.620 30.776 29.762 -1.010 0.000 1.462 88 H HN 0.482 nan 8.280 nan 0.000 0.516 89 M N 2.036 121.600 119.600 -0.060 0.000 2.213 89 M HA -0.166 4.314 4.480 0.001 0.000 0.263 89 M C 1.940 178.230 176.300 -0.017 0.000 1.062 89 M CA 1.399 56.707 55.300 0.015 0.000 1.105 89 M CB -1.087 31.562 32.600 0.082 0.000 1.385 89 M HN 0.662 nan 8.290 nan 0.000 0.417 90 Y N -0.083 120.292 120.300 0.125 0.000 2.497 90 Y HA 0.035 4.586 4.550 0.001 0.000 0.292 90 Y C 1.703 177.605 175.900 0.003 0.000 1.137 90 Y CA 0.446 58.570 58.100 0.041 0.000 1.285 90 Y CB -1.270 37.191 38.460 0.003 0.000 0.991 90 Y HN 0.158 nan 8.280 nan 0.000 0.556 91 E N 0.694 120.831 120.200 -0.105 0.000 2.427 91 E HA 0.066 4.417 4.350 0.001 0.000 0.196 91 E C 1.840 178.285 176.600 -0.257 0.000 1.028 91 E CA 0.913 57.236 56.400 -0.128 0.000 0.864 91 E CB -0.249 29.289 29.700 -0.270 0.000 0.813 91 E HN 0.739 nan 8.360 nan 0.000 0.514 92 G N 0.432 109.129 108.800 -0.171 0.000 2.179 92 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 92 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 92 G C -0.131 174.693 174.900 -0.127 0.000 0.990 92 G CA -0.140 44.878 45.100 -0.137 0.000 0.646 92 G HN 0.154 nan 8.290 nan 0.000 0.517 93 Y N 2.713 123.005 120.300 -0.014 0.000 2.712 93 Y HA 0.364 4.914 4.550 0.001 0.000 0.333 93 Y C 1.649 177.509 175.900 -0.066 0.000 1.225 93 Y CA 0.197 58.273 58.100 -0.040 0.000 1.499 93 Y CB 0.494 38.941 38.460 -0.022 0.000 1.288 93 Y HN 0.448 nan 8.280 nan 0.000 0.575 94 S N 1.714 117.462 115.700 0.079 0.000 2.617 94 S HA 0.068 4.538 4.470 0.001 0.000 0.259 94 S C 1.077 175.656 174.600 -0.036 0.000 1.301 94 S CA -0.611 57.588 58.200 -0.001 0.000 0.984 94 S CB 0.640 63.820 63.200 -0.033 0.000 0.954 94 S HN 0.706 nan 8.310 nan 0.000 0.572 95 N N 1.502 120.171 118.700 -0.051 0.000 2.069 95 N HA -0.118 4.622 4.740 0.001 0.000 0.191 95 N C 1.241 176.672 175.510 -0.132 0.000 1.031 95 N CA 1.631 54.637 53.050 -0.073 0.000 0.852 95 N CB -0.741 37.707 38.487 -0.065 0.000 1.018 95 N HN 0.662 nan 8.380 nan 0.000 0.423 96 D N 0.064 120.379 120.400 -0.142 0.000 2.117 96 D HA -0.070 4.571 4.640 0.001 0.000 0.198 96 D C 1.576 177.712 176.300 -0.273 0.000 0.982 96 D CA 1.080 54.966 54.000 -0.190 0.000 0.828 96 D CB -0.260 40.447 40.800 -0.155 0.000 0.967 96 D HN 0.228 nan 8.370 nan 0.000 0.464 97 T N 1.017 115.405 114.554 -0.277 0.000 2.665 97 T HA -0.121 4.230 4.350 0.001 0.000 0.268 97 T C 2.249 176.590 174.700 -0.599 0.000 1.035 97 T CA 0.871 62.696 62.100 -0.457 0.000 1.151 97 T CB -0.290 68.362 68.868 -0.360 0.000 0.862 97 T HN -0.024 nan 8.240 nan 0.000 0.438 98 V N 1.323 121.008 119.914 -0.383 0.000 2.548 98 V HA -0.072 4.049 4.120 0.001 0.000 0.249 98 V C 2.772 178.685 176.094 -0.302 0.000 1.055 98 V CA 1.452 63.561 62.300 -0.318 0.000 1.065 98 V CB -1.050 30.683 31.823 -0.151 0.000 0.681 98 V HN 0.518 nan 8.190 nan 0.000 0.462 99 A N -0.233 122.414 122.820 -0.289 0.000 1.929 99 A HA -0.139 4.181 4.320 0.001 0.000 0.216 99 A C 2.204 179.581 177.584 -0.345 0.000 1.176 99 A CA 1.730 53.596 52.037 -0.285 0.000 0.628 99 A CB -0.486 18.348 19.000 -0.277 0.000 0.816 99 A HN 0.482 nan 8.150 nan 0.000 0.444 100 L N 0.122 121.100 121.223 -0.407 0.000 1.990 100 L HA -0.125 4.215 4.340 0.001 0.000 0.213 100 L C -0.710 175.937 176.870 -0.371 0.000 1.072 100 L CA 2.163 56.754 54.840 -0.415 0.000 0.755 100 L CB -0.839 40.938 42.059 -0.470 0.000 0.889 100 L HN 0.208 nan 8.230 nan 0.000 0.432 101 P HA -0.192 nan 4.420 nan 0.000 0.215 101 P C 1.788 179.037 177.300 -0.085 0.000 1.153 101 P CA 1.433 64.398 63.100 -0.225 0.000 0.853 101 P CB -0.135 31.432 31.700 -0.221 0.000 0.788 102 I N -0.644 119.841 120.570 -0.143 0.000 2.226 102 I HA -0.169 4.001 4.170 0.001 0.000 0.245 102 I C 2.243 178.301 176.117 -0.098 0.000 1.100 102 I CA 1.568 62.808 61.300 -0.101 0.000 1.374 102 I CB -1.375 36.551 38.000 -0.122 0.000 1.057 102 I HN 0.017 nan 8.210 nan 0.000 0.413 103 R N 0.099 120.476 120.500 -0.204 0.000 2.148 103 R HA -0.050 4.291 4.340 0.001 0.000 0.227 103 R C 2.348 178.640 176.300 -0.014 0.000 1.103 103 R CA 0.731 56.683 56.100 -0.247 0.000 0.983 103 R CB -0.259 29.545 30.300 -0.826 0.000 0.874 103 R HN 0.199 nan 8.270 nan 0.000 0.451 104 V N 1.360 121.269 119.914 -0.009 0.000 2.295 104 V HA -0.272 3.848 4.120 0.001 0.000 0.246 104 V C 2.338 178.499 176.094 0.113 0.000 1.049 104 V CA 1.762 64.116 62.300 0.091 0.000 1.024 104 V CB -0.380 31.539 31.823 0.160 0.000 0.648 104 V HN 0.316 nan 8.190 nan 0.000 0.447 105 M N -0.267 119.385 119.600 0.088 0.000 2.106 105 M HA -0.268 4.213 4.480 0.001 0.000 0.259 105 M C 2.318 178.667 176.300 0.082 0.000 1.068 105 M CA 2.155 57.504 55.300 0.080 0.000 1.100 105 M CB -0.494 32.129 32.600 0.038 0.000 1.351 105 M HN 0.232 nan 8.290 nan 0.000 0.404 106 K N 0.975 121.426 120.400 0.085 0.000 2.009 106 K HA -0.146 4.174 4.320 0.001 0.000 0.210 106 K C 1.496 178.163 176.600 0.112 0.000 1.049 106 K CA 1.637 57.988 56.287 0.107 0.000 0.929 106 K CB -0.511 32.091 32.500 0.171 0.000 0.714 106 K HN 0.122 nan 8.250 nan 0.000 0.440 107 L N 0.679 121.983 121.223 0.135 0.000 2.201 107 L HA 0.006 4.346 4.340 0.001 0.000 0.212 107 L C 2.023 178.946 176.870 0.087 0.000 1.105 107 L CA 1.309 56.207 54.840 0.097 0.000 0.775 107 L CB -0.498 41.608 42.059 0.079 0.000 0.913 107 L HN 0.206 nan 8.230 nan 0.000 0.440 108 L N -1.334 119.955 121.223 0.110 0.000 2.395 108 L HA 0.072 4.412 4.340 0.001 0.000 0.218 108 L C 1.558 178.494 176.870 0.109 0.000 1.130 108 L CA 0.916 55.833 54.840 0.128 0.000 0.826 108 L CB -0.371 41.810 42.059 0.203 0.000 0.941 108 L HN 0.537 nan 8.230 nan 0.000 0.451 109 G N -0.947 107.905 108.800 0.087 0.000 2.227 109 G HA2 -0.201 3.759 3.960 0.001 0.000 0.168 109 G HA3 -0.201 3.759 3.960 0.001 0.000 0.168 109 G C 0.193 175.125 174.900 0.053 0.000 1.006 109 G CA -0.274 44.864 45.100 0.065 0.000 0.684 109 G HN -0.011 nan 8.290 nan 0.000 0.489 110 V N 2.005 121.953 119.914 0.057 0.000 2.509 110 V HA 0.134 4.255 4.120 0.001 0.000 0.297 110 V C 1.451 177.559 176.094 0.023 0.000 1.014 110 V CA 1.407 63.728 62.300 0.035 0.000 1.127 110 V CB 1.089 32.929 31.823 0.029 0.000 0.925 110 V HN 0.432 nan 8.190 nan 0.000 0.480 111 K N 4.769 125.175 120.400 0.010 0.000 2.370 111 K HA 0.401 4.721 4.320 0.001 0.000 0.194 111 K C 0.051 176.646 176.600 -0.008 0.000 1.070 111 K CA 0.351 56.639 56.287 0.002 0.000 0.998 111 K CB 0.890 33.389 32.500 -0.002 0.000 0.911 111 K HN 0.489 nan 8.250 nan 0.000 0.533 112 I N 2.039 122.601 120.570 -0.013 0.000 2.533 112 I HA 0.227 4.397 4.170 0.001 0.000 0.290 112 I C -1.432 174.677 176.117 -0.015 0.000 1.056 112 I CA -1.189 60.098 61.300 -0.021 0.000 1.057 112 I CB 2.285 40.261 38.000 -0.041 0.000 1.240 112 I HN -0.120 nan 8.210 nan 0.000 0.423 113 L N 7.585 128.804 121.223 -0.007 0.000 2.305 113 L HA 0.603 4.944 4.340 0.001 0.000 0.284 113 L C -0.968 175.918 176.870 0.026 0.000 1.013 113 L CA -0.094 54.747 54.840 0.001 0.000 0.819 113 L CB 1.256 43.308 42.059 -0.012 0.000 1.227 113 L HN 0.527 nan 8.230 nan 0.000 0.417 114 M N 5.750 125.376 119.600 0.043 0.000 2.167 114 M HA 0.586 5.067 4.480 0.001 0.000 0.333 114 M C -1.141 175.262 176.300 0.171 0.000 1.030 114 M CA -0.689 54.661 55.300 0.084 0.000 0.963 114 M CB 1.867 34.448 32.600 -0.033 0.000 1.589 114 M HN 0.314 nan 8.290 nan 0.000 0.431 115 V N 1.897 121.887 119.914 0.127 0.000 2.656 115 V HA 0.648 4.768 4.120 0.001 0.000 0.307 115 V C -0.267 175.916 176.094 0.150 0.000 1.051 115 V CA -0.721 61.648 62.300 0.116 0.000 0.893 115 V CB 2.029 33.853 31.823 0.002 0.000 0.999 115 V HN 0.949 nan 8.190 nan 0.000 0.426 116 S N 3.186 118.956 115.700 0.117 0.000 2.568 116 S HA 0.908 5.379 4.470 0.001 0.000 0.302 116 S C -0.770 173.848 174.600 0.030 0.000 1.082 116 S CA -0.725 57.502 58.200 0.045 0.000 1.009 116 S CB 2.195 65.307 63.200 -0.146 0.000 1.069 116 S HN 1.055 nan 8.310 nan 0.000 0.500 117 N N -0.079 118.658 118.700 0.062 0.000 2.732 117 N HA 0.679 5.420 4.740 0.001 0.000 0.259 117 N C -1.356 174.243 175.510 0.149 0.000 1.402 117 N CA -0.908 52.208 53.050 0.110 0.000 0.829 117 N CB 1.110 39.670 38.487 0.122 0.000 1.495 117 N HN 0.904 nan 8.380 nan 0.000 0.511 118 A N -0.431 122.486 122.820 0.162 0.000 2.301 118 A HA 0.888 5.208 4.320 0.001 0.000 0.312 118 A C -0.428 177.267 177.584 0.186 0.000 1.182 118 A CA -0.131 51.998 52.037 0.153 0.000 0.826 118 A CB 0.076 19.149 19.000 0.122 0.000 1.134 118 A HN 1.113 nan 8.150 nan 0.000 0.501 119 A N 1.268 124.181 122.820 0.156 0.000 2.539 119 A HA 0.788 5.108 4.320 0.001 0.000 0.296 119 A C 0.143 177.760 177.584 0.055 0.000 1.073 119 A CA -0.081 52.032 52.037 0.128 0.000 0.700 119 A CB 1.177 20.277 19.000 0.167 0.000 1.296 119 A HN 1.836 nan 8.150 nan 0.000 0.405 120 G N 0.003 108.813 108.800 0.018 0.000 2.390 120 G HA2 0.503 4.464 3.960 0.001 0.000 0.270 120 G HA3 0.503 4.464 3.960 0.001 0.000 0.270 120 G C 0.372 175.251 174.900 -0.034 0.000 1.211 120 G CA 0.246 45.333 45.100 -0.021 0.000 0.842 120 G HN 1.283 nan 8.290 nan 0.000 0.519 121 G N 1.205 109.979 108.800 -0.044 0.000 2.356 121 G HA2 0.394 4.355 3.960 0.001 0.000 0.300 121 G HA3 0.394 4.355 3.960 0.001 0.000 0.300 121 G C 0.856 175.723 174.900 -0.055 0.000 1.107 121 G CA -0.516 44.553 45.100 -0.053 0.000 0.960 121 G HN 0.531 nan 8.290 nan 0.000 0.418 122 L N 2.479 123.671 121.223 -0.051 0.000 2.130 122 L HA 0.080 4.420 4.340 0.001 0.000 0.200 122 L C 1.636 178.482 176.870 -0.040 0.000 1.075 122 L CA -0.087 54.727 54.840 -0.043 0.000 0.768 122 L CB -0.271 41.764 42.059 -0.040 0.000 0.933 122 L HN 0.450 nan 8.230 nan 0.000 0.451 123 N N 1.467 120.141 118.700 -0.042 0.000 2.294 123 N HA -0.130 4.610 4.740 0.001 0.000 0.263 123 N C 0.714 176.194 175.510 -0.051 0.000 1.281 123 N CA 0.337 53.363 53.050 -0.040 0.000 0.846 123 N CB 0.722 39.182 38.487 -0.045 0.000 1.061 123 N HN 0.070 nan 8.380 nan 0.000 0.478 124 R N 1.619 122.099 120.500 -0.033 0.000 2.316 124 R HA -0.040 4.300 4.340 0.001 0.000 0.202 124 R C 1.291 177.571 176.300 -0.033 0.000 1.029 124 R CA 0.542 56.623 56.100 -0.031 0.000 1.018 124 R CB -0.515 29.774 30.300 -0.018 0.000 0.888 124 R HN 0.677 nan 8.270 nan 0.000 0.471 125 S N -0.901 114.776 115.700 -0.038 0.000 2.556 125 S HA 0.197 4.667 4.470 0.001 0.000 0.216 125 S C 0.813 175.360 174.600 -0.089 0.000 0.970 125 S CA -0.426 57.760 58.200 -0.023 0.000 0.912 125 S CB 0.065 63.282 63.200 0.028 0.000 0.790 125 S HN 0.038 nan 8.310 nan 0.000 0.504 126 L N 1.762 122.890 121.223 -0.159 0.000 2.399 126 L HA 0.535 4.876 4.340 0.001 0.000 0.266 126 L C 0.167 176.961 176.870 -0.128 0.000 1.114 126 L CA -0.464 54.227 54.840 -0.247 0.000 0.804 126 L CB 0.911 42.828 42.059 -0.236 0.000 1.146 126 L HN 0.161 nan 8.230 nan 0.000 0.451 127 K N 2.313 122.646 120.400 -0.113 0.000 2.435 127 K HA 0.502 4.822 4.320 0.001 0.000 0.251 127 K C -1.111 175.443 176.600 -0.077 0.000 0.954 127 K CA -1.048 55.198 56.287 -0.069 0.000 0.820 127 K CB 2.252 34.729 32.500 -0.038 0.000 1.292 127 K HN 0.368 nan 8.250 nan 0.000 0.436 128 L N 1.365 122.547 121.223 -0.068 0.000 2.593 128 L HA -0.119 4.222 4.340 0.001 0.000 0.287 128 L C 1.365 178.178 176.870 -0.095 0.000 1.243 128 L CA 1.465 56.262 54.840 -0.071 0.000 0.890 128 L CB -0.366 41.656 42.059 -0.061 0.000 1.134 128 L HN 1.163 nan 8.230 nan 0.000 0.502 129 G N 1.670 110.403 108.800 -0.111 0.000 2.205 129 G HA2 -0.248 3.713 3.960 0.001 0.000 0.261 129 G HA3 -0.248 3.713 3.960 0.001 0.000 0.261 129 G C 0.148 174.833 174.900 -0.358 0.000 0.980 129 G CA 0.019 45.002 45.100 -0.195 0.000 0.632 129 G HN 0.648 nan 8.290 nan 0.000 0.533 130 D N 0.019 120.289 120.400 -0.218 0.000 2.423 130 D HA 0.450 5.090 4.640 0.001 0.000 0.238 130 D C 0.517 176.739 176.300 -0.131 0.000 1.142 130 D CA 0.293 54.188 54.000 -0.174 0.000 0.884 130 D CB 0.149 40.917 40.800 -0.052 0.000 1.199 130 D HN 0.216 nan 8.370 nan 0.000 0.438 131 F N 0.684 120.777 119.950 0.239 0.000 2.404 131 F HA 0.331 4.858 4.527 0.001 0.000 0.354 131 F C 0.271 176.273 175.800 0.336 0.000 1.122 131 F CA -0.965 57.224 58.000 0.316 0.000 1.080 131 F CB 1.171 40.432 39.000 0.436 0.000 1.131 131 F HN -0.111 nan 8.300 nan 0.000 0.471 132 V N 5.839 126.021 119.914 0.447 0.000 2.275 132 V HA 0.250 4.370 4.120 0.001 0.000 0.272 132 V C 0.288 176.532 176.094 0.250 0.000 1.028 132 V CA -0.737 61.752 62.300 0.316 0.000 0.810 132 V CB 0.763 32.697 31.823 0.185 0.000 1.043 132 V HN 0.589 nan 8.190 nan 0.000 0.453 133 I N 5.316 126.052 120.570 0.276 0.000 2.668 133 I HA 0.030 4.201 4.170 0.001 0.000 0.285 133 I C 0.364 176.466 176.117 -0.026 0.000 1.168 133 I CA 0.227 61.587 61.300 0.100 0.000 1.424 133 I CB 0.453 38.589 38.000 0.227 0.000 1.377 133 I HN 0.371 nan 8.210 nan 0.000 0.560 134 L N 8.037 129.126 121.223 -0.224 0.000 2.418 134 L HA 0.116 4.457 4.340 0.001 0.000 0.274 134 L C 1.300 177.914 176.870 -0.427 0.000 1.135 134 L CA -0.076 54.502 54.840 -0.435 0.000 0.870 134 L CB 0.162 41.680 42.059 -0.901 0.000 1.154 134 L HN 0.742 nan 8.230 nan 0.000 0.462 135 K N 0.105 120.363 120.400 -0.237 0.000 2.360 135 K HA 0.249 4.569 4.320 0.001 0.000 0.196 135 K C -0.114 176.479 176.600 -0.011 0.000 1.049 135 K CA -0.144 56.114 56.287 -0.048 0.000 1.049 135 K CB 0.806 33.328 32.500 0.038 0.000 0.881 135 K HN 0.506 nan 8.250 nan 0.000 0.542 136 D N 0.036 120.329 120.400 -0.179 0.000 2.725 136 D HA 0.182 4.823 4.640 0.001 0.000 0.292 136 D C -1.720 174.576 176.300 -0.007 0.000 1.288 136 D CA -0.551 53.446 54.000 -0.006 0.000 0.784 136 D CB 1.311 42.133 40.800 0.037 0.000 1.308 136 D HN 0.324 nan 8.370 nan 0.000 0.429 137 H N -0.877 118.312 119.070 0.199 0.000 2.980 137 H HA 0.645 5.201 4.556 0.001 0.000 0.367 137 H C -1.005 174.446 175.328 0.204 0.000 1.206 137 H CA -0.962 55.213 56.048 0.211 0.000 1.126 137 H CB 1.278 31.216 29.762 0.293 0.000 1.838 137 H HN 0.246 nan 8.280 nan 0.000 0.552 138 I N 2.555 123.400 120.570 0.459 0.000 2.382 138 I HA 0.105 4.275 4.170 0.001 0.000 0.286 138 I C -0.981 175.370 176.117 0.390 0.000 1.002 138 I CA -0.653 60.869 61.300 0.370 0.000 1.135 138 I CB 1.728 39.848 38.000 0.200 0.000 1.288 138 I HN 0.568 nan 8.210 nan 0.000 0.448 139 Y N 7.227 127.669 120.300 0.237 0.000 2.802 139 Y HA 0.282 4.832 4.550 0.001 0.000 0.330 139 Y C 0.966 176.914 175.900 0.081 0.000 1.193 139 Y CA -0.664 57.491 58.100 0.092 0.000 1.427 139 Y CB 0.603 39.100 38.460 0.061 0.000 1.357 139 Y HN 0.664 nan 8.280 nan 0.000 0.501 140 L N 5.174 126.521 121.223 0.207 0.000 1.989 140 L HA -0.173 4.167 4.340 0.001 0.000 0.211 140 L C -0.675 176.163 176.870 -0.053 0.000 1.071 140 L CA 1.328 56.208 54.840 0.067 0.000 0.749 140 L CB -1.647 40.453 42.059 0.069 0.000 0.890 140 L HN 0.472 nan 8.230 nan 0.000 0.431 141 P HA -0.143 nan 4.420 nan 0.000 0.215 141 P C 1.557 178.580 177.300 -0.462 0.000 1.153 141 P CA 1.717 64.704 63.100 -0.188 0.000 0.853 141 P CB -0.225 31.433 31.700 -0.070 0.000 0.788 142 G N 0.056 108.196 108.800 -1.100 0.000 2.446 142 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 142 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 142 G C 1.480 176.155 174.900 -0.375 0.000 1.168 142 G CA 0.620 45.056 45.100 -1.106 0.000 0.771 142 G HN 0.231 nan 8.290 nan 0.000 0.551 143 L N 0.612 121.706 121.223 -0.214 0.000 2.191 143 L HA 0.047 4.388 4.340 0.001 0.000 0.212 143 L C 2.668 179.495 176.870 -0.071 0.000 1.103 143 L CA 0.831 55.628 54.840 -0.072 0.000 0.769 143 L CB -0.302 41.752 42.059 -0.009 0.000 0.908 143 L HN 0.334 nan 8.230 nan 0.000 0.438 144 G N -1.208 107.532 108.800 -0.100 0.000 3.448 144 G HA2 0.231 4.192 3.960 0.001 0.000 0.261 144 G HA3 0.231 4.192 3.960 0.001 0.000 0.261 144 G C 0.754 175.611 174.900 -0.071 0.000 1.173 144 G CA -0.285 44.775 45.100 -0.066 0.000 0.835 144 G HN 0.206 nan 8.290 nan 0.000 0.534 145 L N -0.488 120.681 121.223 -0.090 0.000 4.793 145 L HA -0.122 4.218 4.340 0.001 0.000 0.404 145 L C 0.104 176.924 176.870 -0.085 0.000 1.022 145 L CA 0.301 55.099 54.840 -0.071 0.000 1.242 145 L CB -1.872 40.163 42.059 -0.039 0.000 2.049 145 L HN 0.301 nan 8.230 nan 0.000 0.637 146 N N 0.300 118.922 118.700 -0.131 0.000 2.380 146 N HA 0.153 4.894 4.740 0.001 0.000 0.255 146 N C 0.365 175.763 175.510 -0.187 0.000 1.158 146 N CA -0.092 52.886 53.050 -0.120 0.000 0.878 146 N CB 0.032 38.469 38.487 -0.083 0.000 1.138 146 N HN 0.393 nan 8.380 nan 0.000 0.509 147 N N 1.458 120.021 118.700 -0.227 0.000 2.458 147 N HA -0.026 4.714 4.740 0.001 0.000 0.258 147 N C 1.286 176.801 175.510 0.008 0.000 1.219 147 N CA 0.016 52.955 53.050 -0.184 0.000 0.902 147 N CB 0.950 39.383 38.487 -0.091 0.000 1.076 147 N HN 0.217 nan 8.380 nan 0.000 0.455 148 I N 3.737 124.402 120.570 0.158 0.000 2.530 148 I HA -0.211 3.959 4.170 0.001 0.000 0.257 148 I C 1.342 177.439 176.117 -0.033 0.000 1.179 148 I CA 1.019 62.354 61.300 0.059 0.000 1.440 148 I CB 0.250 38.284 38.000 0.056 0.000 1.087 148 I HN 0.588 nan 8.210 nan 0.000 0.440 149 L N 0.169 121.372 121.223 -0.033 0.000 2.592 149 L HA 0.118 4.458 4.340 0.001 0.000 0.227 149 L C 0.628 177.439 176.870 -0.097 0.000 1.127 149 L CA -0.394 54.374 54.840 -0.120 0.000 0.884 149 L CB 0.124 42.091 42.059 -0.153 0.000 1.065 149 L HN -0.081 nan 8.230 nan 0.000 0.457 150 V N 0.926 120.804 119.914 -0.060 0.000 2.788 150 V HA 0.405 4.526 4.120 0.001 0.000 0.307 150 V C 0.887 176.944 176.094 -0.061 0.000 1.069 150 V CA 0.734 63.002 62.300 -0.053 0.000 1.173 150 V CB 0.206 32.004 31.823 -0.042 0.000 0.925 150 V HN 0.546 nan 8.190 nan 0.000 0.492 151 G N 5.620 114.387 108.800 -0.055 0.000 2.525 151 G HA2 -0.025 3.936 3.960 0.001 0.000 0.685 151 G HA3 -0.025 3.936 3.960 0.001 0.000 0.685 151 G C -3.025 171.838 174.900 -0.061 0.000 1.290 151 G CA -0.955 44.114 45.100 -0.052 0.000 0.915 151 G HN 0.696 nan 8.290 nan 0.000 0.548 152 P HA 0.218 nan 4.420 nan 0.000 0.262 152 P C 0.075 177.343 177.300 -0.053 0.000 1.182 152 P CA -0.004 63.068 63.100 -0.046 0.000 0.761 152 P CB 0.352 32.035 31.700 -0.028 0.000 0.795 153 N N 2.784 121.447 118.700 -0.061 0.000 2.497 153 N HA -0.018 4.722 4.740 0.001 0.000 0.268 153 N C -0.232 175.298 175.510 0.032 0.000 1.171 153 N CA -0.032 52.993 53.050 -0.041 0.000 0.948 153 N CB 0.209 38.663 38.487 -0.055 0.000 1.069 153 N HN 0.148 nan 8.380 nan 0.000 0.460 154 Q N 2.305 122.163 119.800 0.097 0.000 2.452 154 Q HA 0.005 4.346 4.340 0.001 0.000 0.230 154 Q C 0.284 176.425 176.000 0.235 0.000 1.180 154 Q CA -0.002 55.918 55.803 0.196 0.000 0.914 154 Q CB 0.967 29.897 28.738 0.320 0.000 1.408 154 Q HN 0.692 nan 8.270 nan 0.000 0.520 155 E N 2.397 122.657 120.200 0.101 0.000 2.204 155 E HA -0.150 4.201 4.350 0.001 0.000 0.195 155 E C 1.487 178.077 176.600 -0.017 0.000 0.990 155 E CA 1.346 57.772 56.400 0.044 0.000 0.821 155 E CB 0.146 29.848 29.700 0.003 0.000 0.750 155 E HN 0.640 nan 8.360 nan 0.000 0.477 156 A N -0.669 122.103 122.820 -0.081 0.000 1.972 156 A HA -0.136 4.184 4.320 0.001 0.000 0.219 156 A C 1.788 179.157 177.584 -0.358 0.000 1.169 156 A CA 1.330 53.205 52.037 -0.270 0.000 0.635 156 A CB -0.633 18.105 19.000 -0.436 0.000 0.810 156 A HN 0.341 nan 8.150 nan 0.000 0.446 157 F N -1.117 118.829 119.950 -0.007 0.000 2.374 157 F HA 0.396 4.924 4.527 0.001 0.000 0.291 157 F C 1.505 177.165 175.800 -0.234 0.000 1.084 157 F CA 0.821 58.802 58.000 -0.031 0.000 1.413 157 F CB -0.026 39.029 39.000 0.091 0.000 1.099 157 F HN 0.384 nan 8.300 nan 0.000 0.534 158 G N -1.352 107.325 108.800 -0.205 0.000 2.488 158 G HA2 0.350 4.311 3.960 0.001 0.000 0.301 158 G HA3 0.350 4.311 3.960 0.001 0.000 0.301 158 G C -1.347 173.365 174.900 -0.312 0.000 1.339 158 G CA -0.645 44.030 45.100 -0.709 0.000 0.803 158 G HN -0.164 nan 8.290 nan 0.000 0.482 159 T N -1.010 113.413 114.554 -0.217 0.000 2.882 159 T HA 0.343 4.693 4.350 0.001 0.000 0.287 159 T C 1.800 176.559 174.700 0.098 0.000 1.014 159 T CA 0.049 62.147 62.100 -0.004 0.000 1.049 159 T CB 1.145 70.024 68.868 0.019 0.000 1.001 159 T HN 0.675 nan 8.240 nan 0.000 0.525 160 R N 1.874 122.339 120.500 -0.058 0.000 2.083 160 R HA 0.002 4.343 4.340 0.001 0.000 0.237 160 R C -0.050 175.977 176.300 -0.455 0.000 1.137 160 R CA 1.783 57.677 56.100 -0.344 0.000 0.951 160 R CB -0.375 29.528 30.300 -0.663 0.000 0.851 160 R HN 0.567 nan 8.270 nan 0.000 0.434 161 F N 2.013 122.020 119.950 0.094 0.000 2.366 161 F HA 0.430 4.958 4.527 0.002 0.000 0.357 161 F C -2.042 173.812 175.800 0.090 0.000 1.107 161 F CA -3.016 55.033 58.000 0.082 0.000 1.208 161 F CB 1.006 40.038 39.000 0.054 0.000 1.464 161 F HN -0.025 nan 8.300 nan 0.000 0.501 162 P HA 0.267 nan 4.420 nan 0.000 0.271 162 P C -0.253 177.141 177.300 0.157 0.000 1.216 162 P CA -0.240 62.974 63.100 0.189 0.000 0.771 162 P CB 0.948 32.779 31.700 0.218 0.000 0.864 163 A N 3.125 126.010 122.820 0.109 0.000 2.371 163 A HA 0.311 4.631 4.320 0.001 0.000 0.257 163 A C 0.497 178.115 177.584 0.058 0.000 1.089 163 A CA -0.393 51.691 52.037 0.078 0.000 0.794 163 A CB -0.182 18.849 19.000 0.052 0.000 1.029 163 A HN 0.638 nan 8.150 nan 0.000 0.488 164 L N 1.994 123.243 121.223 0.043 0.000 3.094 164 L HA 0.165 4.505 4.340 0.001 0.000 0.254 164 L C 0.903 177.758 176.870 -0.024 0.000 1.298 164 L CA -0.034 54.808 54.840 0.002 0.000 1.050 164 L CB 0.226 42.287 42.059 0.005 0.000 1.420 164 L HN 0.687 nan 8.230 nan 0.000 0.548 165 S N 0.772 116.470 115.700 -0.004 0.000 2.531 165 S HA 0.078 4.549 4.470 0.001 0.000 0.279 165 S C 1.033 175.628 174.600 -0.009 0.000 1.305 165 S CA -0.059 58.141 58.200 -0.000 0.000 1.058 165 S CB 0.155 63.361 63.200 0.010 0.000 0.899 165 S HN 0.638 nan 8.310 nan 0.000 0.493 166 N N 2.744 121.447 118.700 0.004 0.000 2.721 166 N HA -0.238 4.503 4.740 0.001 0.000 0.249 166 N C 0.797 176.289 175.510 -0.030 0.000 1.072 166 N CA 1.024 54.081 53.050 0.012 0.000 0.710 166 N CB -1.258 37.236 38.487 0.012 0.000 0.993 166 N HN 0.708 nan 8.380 nan 0.000 0.547 167 A N -0.778 121.991 122.820 -0.086 0.000 1.908 167 A HA -0.098 4.222 4.320 0.001 0.000 0.218 167 A C 0.606 177.934 177.584 -0.427 0.000 1.181 167 A CA 1.421 53.295 52.037 -0.272 0.000 0.627 167 A CB -0.362 18.405 19.000 -0.389 0.000 0.818 167 A HN 0.472 nan 8.150 nan 0.000 0.445 168 Y N 0.757 121.052 120.300 -0.008 0.000 2.751 168 Y HA 0.342 4.892 4.550 0.000 0.000 0.333 168 Y C 0.001 175.922 175.900 0.035 0.000 1.122 168 Y CA -1.386 56.719 58.100 0.008 0.000 1.367 168 Y CB -0.313 38.145 38.460 -0.004 0.000 1.242 168 Y HN 0.299 nan 8.280 nan 0.000 0.505 169 D N 2.798 123.255 120.400 0.095 0.000 2.819 169 D HA -0.139 4.502 4.640 0.001 0.000 0.236 169 D C 1.513 177.875 176.300 0.103 0.000 1.181 169 D CA 0.424 54.468 54.000 0.072 0.000 0.855 169 D CB 0.832 41.657 40.800 0.042 0.000 1.146 169 D HN 0.660 nan 8.370 nan 0.000 0.540 170 R N 2.727 123.276 120.500 0.082 0.000 2.127 170 R HA -0.186 4.155 4.340 0.001 0.000 0.238 170 R C 0.862 177.199 176.300 0.061 0.000 1.134 170 R CA 1.242 57.390 56.100 0.080 0.000 0.975 170 R CB -0.224 30.112 30.300 0.060 0.000 0.865 170 R HN 0.398 nan 8.270 nan 0.000 0.447 171 D N 1.297 121.719 120.400 0.036 0.000 2.117 171 D HA -0.073 4.568 4.640 0.001 0.000 0.198 171 D C 2.157 178.452 176.300 -0.008 0.000 0.982 171 D CA 1.081 55.087 54.000 0.010 0.000 0.828 171 D CB -0.121 40.676 40.800 -0.004 0.000 0.967 171 D HN 0.254 nan 8.370 nan 0.000 0.464 172 L N 0.307 121.527 121.223 -0.005 0.000 2.093 172 L HA -0.096 4.244 4.340 0.001 0.000 0.208 172 L C 2.562 179.403 176.870 -0.050 0.000 1.085 172 L CA 0.926 55.718 54.840 -0.080 0.000 0.755 172 L CB -0.174 41.858 42.059 -0.044 0.000 0.904 172 L HN -0.066 nan 8.230 nan 0.000 0.435 173 R N 0.135 120.713 120.500 0.129 0.000 2.066 173 R HA -0.168 4.173 4.340 0.001 0.000 0.232 173 R C 2.340 178.722 176.300 0.137 0.000 1.131 173 R CA 1.243 57.477 56.100 0.223 0.000 0.955 173 R CB -0.279 30.152 30.300 0.219 0.000 0.851 173 R HN 0.224 nan 8.270 nan 0.000 0.432 174 K N 1.033 121.480 120.400 0.079 0.000 2.044 174 K HA -0.220 4.100 4.320 0.001 0.000 0.210 174 K C 2.050 178.667 176.600 0.029 0.000 1.049 174 K CA 1.648 57.965 56.287 0.051 0.000 0.927 174 K CB -0.197 32.320 32.500 0.029 0.000 0.713 174 K HN 0.090 nan 8.250 nan 0.000 0.443 175 L N 0.909 122.120 121.223 -0.020 0.000 2.056 175 L HA -0.050 4.290 4.340 0.001 0.000 0.207 175 L C 2.284 179.131 176.870 -0.038 0.000 1.078 175 L CA 2.055 56.861 54.840 -0.056 0.000 0.749 175 L CB -0.673 41.312 42.059 -0.123 0.000 0.901 175 L HN 0.251 nan 8.230 nan 0.000 0.433 176 A N -0.907 121.864 122.820 -0.082 0.000 1.877 176 A HA -0.155 4.166 4.320 0.001 0.000 0.216 176 A C 2.279 180.132 177.584 0.448 0.000 1.186 176 A CA 2.080 54.158 52.037 0.068 0.000 0.620 176 A CB -1.192 17.743 19.000 -0.108 0.000 0.822 176 A HN 0.310 nan 8.150 nan 0.000 0.443 177 V N -0.025 120.065 119.914 0.293 0.000 2.295 177 V HA -0.349 3.771 4.120 0.001 0.000 0.246 177 V C 2.692 178.816 176.094 0.049 0.000 1.049 177 V CA 2.384 64.796 62.300 0.187 0.000 1.024 177 V CB -0.941 30.958 31.823 0.126 0.000 0.648 177 V HN 0.658 nan 8.190 nan 0.000 0.447 178 Q N -0.678 119.144 119.800 0.038 0.000 2.077 178 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 178 Q C 2.323 178.301 176.000 -0.036 0.000 0.989 178 Q CA 2.108 57.904 55.803 -0.011 0.000 0.853 178 Q CB -0.407 28.327 28.738 -0.005 0.000 0.907 178 Q HN 0.550 nan 8.270 nan 0.000 0.418 179 V N 0.887 120.820 119.914 0.032 0.000 2.295 179 V HA -0.305 3.816 4.120 0.001 0.000 0.246 179 V C 2.272 178.255 176.094 -0.185 0.000 1.049 179 V CA 1.871 64.197 62.300 0.043 0.000 1.024 179 V CB -1.039 30.915 31.823 0.218 0.000 0.648 179 V HN 0.431 nan 8.190 nan 0.000 0.447 180 A N -0.381 122.221 122.820 -0.364 0.000 1.902 180 A HA -0.272 4.048 4.320 0.001 0.000 0.217 180 A C 2.176 179.227 177.584 -0.889 0.000 1.181 180 A CA 2.133 53.394 52.037 -1.293 0.000 0.623 180 A CB -0.545 17.771 19.000 -1.140 0.000 0.818 180 A HN 0.547 nan 8.150 nan 0.000 0.443 181 E N 0.013 119.962 120.200 -0.418 0.000 2.051 181 E HA -0.180 4.170 4.350 0.001 0.000 0.192 181 E C 1.897 178.365 176.600 -0.219 0.000 0.991 181 E CA 1.720 57.962 56.400 -0.262 0.000 0.799 181 E CB -0.192 29.423 29.700 -0.142 0.000 0.748 181 E HN 0.739 nan 8.360 nan 0.000 0.449 182 E N -0.569 119.520 120.200 -0.184 0.000 2.274 182 E HA -0.076 4.274 4.350 0.001 0.000 0.194 182 E C 0.691 177.227 176.600 -0.107 0.000 0.996 182 E CA 0.827 57.160 56.400 -0.111 0.000 0.840 182 E CB 0.009 29.670 29.700 -0.065 0.000 0.772 182 E HN 0.241 nan 8.360 nan 0.000 0.491 183 N N -0.870 117.711 118.700 -0.199 0.000 2.251 183 N HA 0.134 4.875 4.740 0.001 0.000 0.217 183 N C 0.468 175.956 175.510 -0.037 0.000 1.124 183 N CA 0.423 53.425 53.050 -0.080 0.000 0.843 183 N CB 1.454 39.971 38.487 0.050 0.000 1.024 183 N HN 0.174 nan 8.380 nan 0.000 0.501 184 G N 1.035 109.760 108.800 -0.125 0.000 2.184 184 G HA2 -0.321 3.639 3.960 0.001 0.000 0.264 184 G HA3 -0.321 3.639 3.960 0.001 0.000 0.264 184 G C 0.394 175.305 174.900 0.019 0.000 0.975 184 G CA 0.622 45.702 45.100 -0.033 0.000 0.642 184 G HN 0.517 nan 8.290 nan 0.000 0.536 185 F N 0.045 119.950 119.950 -0.075 0.000 2.837 185 F HA 0.631 5.158 4.527 0.001 0.000 0.298 185 F C 1.440 177.162 175.800 -0.129 0.000 1.161 185 F CA -0.226 57.721 58.000 -0.087 0.000 1.353 185 F CB -0.103 38.862 39.000 -0.060 0.000 0.951 185 F HN 0.065 nan 8.300 nan 0.000 0.508 186 G N 1.697 110.324 108.800 -0.289 0.000 2.509 186 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 186 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 186 G C 1.525 176.344 174.900 -0.134 0.000 1.124 186 G CA 0.832 45.781 45.100 -0.252 0.000 0.776 186 G HN 0.553 nan 8.290 nan 0.000 0.547 187 N N 0.843 119.496 118.700 -0.079 0.000 2.396 187 N HA -0.024 4.717 4.740 0.001 0.000 0.180 187 N C 1.909 177.379 175.510 -0.068 0.000 1.028 187 N CA 0.515 53.523 53.050 -0.071 0.000 0.893 187 N CB -0.334 38.134 38.487 -0.032 0.000 0.967 187 N HN 0.367 nan 8.380 nan 0.000 0.440 188 L N 0.619 121.841 121.223 -0.002 0.000 2.446 188 L HA 0.181 4.521 4.340 0.001 0.000 0.219 188 L C 0.284 177.221 176.870 0.111 0.000 1.116 188 L CA 0.070 54.924 54.840 0.023 0.000 0.844 188 L CB 0.216 42.266 42.059 -0.016 0.000 0.970 188 L HN -0.078 nan 8.230 nan 0.000 0.457 189 V N 0.675 120.617 119.914 0.047 0.000 2.406 189 V HA 0.223 4.343 4.120 0.001 0.000 0.272 189 V C -0.011 176.064 176.094 -0.031 0.000 1.043 189 V CA -0.482 61.909 62.300 0.152 0.000 0.915 189 V CB 0.757 32.636 31.823 0.093 0.000 0.988 189 V HN 0.170 nan 8.190 nan 0.000 0.466 190 H N 3.526 122.712 119.070 0.193 0.000 2.754 190 H HA 0.620 5.176 4.556 0.001 0.000 0.352 190 H C -0.979 174.451 175.328 0.170 0.000 1.213 190 H CA -0.894 55.240 56.048 0.143 0.000 1.244 190 H CB 2.373 32.198 29.762 0.106 0.000 1.843 190 H HN 0.559 nan 8.280 nan 0.000 0.587 191 Q N 0.173 120.125 119.800 0.253 0.000 2.375 191 Q HA 0.582 4.922 4.340 0.001 0.000 0.271 191 Q C -0.591 175.488 176.000 0.131 0.000 1.074 191 Q CA -0.979 54.929 55.803 0.174 0.000 0.808 191 Q CB 3.306 32.127 28.738 0.138 0.000 1.327 191 Q HN 0.878 nan 8.270 nan 0.000 0.441 192 G N 0.088 108.937 108.800 0.082 0.000 2.606 192 G HA2 0.483 4.443 3.960 0.001 0.000 0.300 192 G HA3 0.483 4.443 3.960 0.001 0.000 0.300 192 G C -1.551 173.365 174.900 0.026 0.000 1.360 192 G CA -0.508 44.628 45.100 0.060 0.000 0.783 192 G HN 0.336 nan 8.290 nan 0.000 0.484 193 V N 0.696 120.634 119.914 0.039 0.000 2.432 193 V HA 0.391 4.511 4.120 0.001 0.000 0.275 193 V C -0.753 175.398 176.094 0.095 0.000 1.043 193 V CA -0.513 61.819 62.300 0.054 0.000 0.925 193 V CB 1.012 32.870 31.823 0.058 0.000 0.985 193 V HN 0.631 nan 8.190 nan 0.000 0.466 194 Y N 5.140 125.432 120.300 -0.015 0.000 2.326 194 Y HA 0.614 5.164 4.550 0.001 0.000 0.337 194 Y C -0.210 175.739 175.900 0.081 0.000 1.023 194 Y CA -0.471 57.639 58.100 0.015 0.000 1.143 194 Y CB 1.685 40.128 38.460 -0.028 0.000 1.183 194 Y HN 0.457 nan 8.280 nan 0.000 0.485 195 V N 8.854 128.623 119.914 -0.241 0.000 2.435 195 V HA 0.418 4.538 4.120 0.001 0.000 0.290 195 V C -0.599 175.353 176.094 -0.237 0.000 1.030 195 V CA -0.933 61.316 62.300 -0.085 0.000 0.881 195 V CB 1.391 33.188 31.823 -0.043 0.000 0.983 195 V HN 0.955 nan 8.190 nan 0.000 0.445 196 M N 6.475 126.116 119.600 0.070 0.000 2.120 196 M HA 0.422 4.903 4.480 0.001 0.000 0.354 196 M C -0.371 175.987 176.300 0.097 0.000 1.287 196 M CA -0.167 55.216 55.300 0.139 0.000 1.103 196 M CB 0.452 33.237 32.600 0.309 0.000 1.623 196 M HN 0.837 nan 8.290 nan 0.000 0.471 197 N N 3.837 122.569 118.700 0.052 0.000 2.426 197 N HA 0.316 5.056 4.740 0.001 0.000 0.257 197 N C 0.957 176.529 175.510 0.103 0.000 1.002 197 N CA 0.122 53.205 53.050 0.055 0.000 0.942 197 N CB 1.469 39.965 38.487 0.013 0.000 1.112 197 N HN 0.820 nan 8.380 nan 0.000 0.499 198 G N 2.494 111.361 108.800 0.111 0.000 2.507 198 G HA2 0.076 4.036 3.960 0.001 0.000 0.221 198 G HA3 0.076 4.036 3.960 0.001 0.000 0.221 198 G C 0.835 175.836 174.900 0.168 0.000 1.119 198 G CA 0.721 45.909 45.100 0.147 0.000 0.751 198 G HN 1.165 nan 8.290 nan 0.000 0.574 199 G N -0.212 108.630 108.800 0.069 0.000 2.741 199 G HA2 -0.086 3.875 3.960 0.001 0.000 0.222 199 G HA3 -0.086 3.875 3.960 0.001 0.000 0.222 199 G C -1.159 173.728 174.900 -0.021 0.000 1.364 199 G CA 0.145 45.226 45.100 -0.031 0.000 0.866 199 G HN 0.454 nan 8.290 nan 0.000 0.555 200 P HA 0.293 nan 4.420 nan 0.000 0.268 200 P C 0.561 177.608 177.300 -0.421 0.000 1.329 200 P CA 0.047 62.894 63.100 -0.422 0.000 0.899 200 P CB -0.051 31.355 31.700 -0.491 0.000 1.378 201 C N 0.789 119.939 119.300 -0.249 0.000 2.662 201 C HA 0.159 4.619 4.460 0.001 0.000 0.420 201 C C 1.075 175.928 174.990 -0.229 0.000 1.314 201 C CA -0.232 58.658 59.018 -0.213 0.000 1.963 201 C CB -1.293 26.395 27.740 -0.087 0.000 2.686 201 C HN 0.250 nan 8.230 nan 0.000 0.609 202 Y N 0.924 121.176 120.300 -0.081 0.000 2.426 202 Y HA 0.168 4.719 4.550 0.001 0.000 0.344 202 Y C 1.004 176.873 175.900 -0.051 0.000 1.256 202 Y CA -0.080 57.979 58.100 -0.068 0.000 1.451 202 Y CB 0.487 38.910 38.460 -0.062 0.000 1.342 202 Y HN 0.601 nan 8.280 nan 0.000 0.600 203 E N 0.610 120.894 120.200 0.140 0.000 2.360 203 E HA 0.103 4.453 4.350 0.001 0.000 0.269 203 E C 0.030 176.656 176.600 0.043 0.000 1.022 203 E CA -0.346 56.088 56.400 0.057 0.000 0.887 203 E CB 0.261 29.980 29.700 0.031 0.000 0.990 203 E HN 0.514 nan 8.360 nan 0.000 0.426 204 T N 0.274 114.842 114.554 0.024 0.000 2.802 204 T HA 0.082 4.433 4.350 0.001 0.000 0.305 204 T C -1.701 173.001 174.700 0.003 0.000 1.053 204 T CA -1.408 60.700 62.100 0.013 0.000 1.058 204 T CB 0.604 69.476 68.868 0.007 0.000 0.988 204 T HN 0.149 nan 8.240 nan 0.000 0.539 205 P HA -0.073 nan 4.420 nan 0.000 0.216 205 P C 1.660 178.957 177.300 -0.006 0.000 1.150 205 P CA 1.650 64.744 63.100 -0.009 0.000 0.843 205 P CB -0.337 31.356 31.700 -0.010 0.000 0.787 206 A N -0.204 122.614 122.820 -0.004 0.000 1.898 206 A HA -0.222 4.098 4.320 0.001 0.000 0.216 206 A C 2.152 179.735 177.584 -0.002 0.000 1.181 206 A CA 1.646 53.681 52.037 -0.003 0.000 0.620 206 A CB -1.179 17.820 19.000 -0.001 0.000 0.819 206 A HN 0.173 nan 8.150 nan 0.000 0.442 207 E N -0.801 119.399 120.200 -0.000 0.000 2.077 207 E HA -0.178 4.173 4.350 0.001 0.000 0.193 207 E C 2.072 178.670 176.600 -0.003 0.000 0.989 207 E CA 1.330 57.730 56.400 0.000 0.000 0.800 207 E CB -0.368 29.334 29.700 0.004 0.000 0.746 207 E HN 0.680 nan 8.360 nan 0.000 0.452 208 C N 0.443 119.739 119.300 -0.006 0.000 2.429 208 C HA -0.120 4.340 4.460 0.001 0.000 0.277 208 C C 2.853 177.836 174.990 -0.012 0.000 1.262 208 C CA 1.171 60.181 59.018 -0.012 0.000 1.733 208 C CB -0.975 26.755 27.740 -0.017 0.000 2.010 208 C HN 0.518 nan 8.230 nan 0.000 0.483 209 T N 0.922 115.471 114.554 -0.009 0.000 2.708 209 T HA -0.264 4.086 4.350 0.001 0.000 0.266 209 T C 1.835 176.533 174.700 -0.004 0.000 1.037 209 T CA 1.843 63.939 62.100 -0.007 0.000 1.146 209 T CB -0.400 68.465 68.868 -0.006 0.000 0.865 209 T HN 0.598 nan 8.240 nan 0.000 0.435 210 M N 0.619 120.218 119.600 -0.002 0.000 2.080 210 M HA -0.086 4.395 4.480 0.001 0.000 0.260 210 M C 2.020 178.322 176.300 0.002 0.000 1.068 210 M CA 1.722 57.023 55.300 0.002 0.000 1.109 210 M CB -0.347 32.255 32.600 0.003 0.000 1.342 210 M HN 0.233 nan 8.290 nan 0.000 0.405 211 L N 0.079 121.301 121.223 -0.002 0.000 2.056 211 L HA -0.215 4.126 4.340 0.001 0.000 0.207 211 L C 2.517 179.384 176.870 -0.004 0.000 1.078 211 L CA 0.612 55.450 54.840 -0.004 0.000 0.749 211 L CB -0.878 41.171 42.059 -0.016 0.000 0.901 211 L HN 0.391 nan 8.230 nan 0.000 0.433 212 L N 0.410 121.628 121.223 -0.008 0.000 2.012 212 L HA -0.204 4.137 4.340 0.001 0.000 0.210 212 L C 2.192 179.063 176.870 0.002 0.000 1.073 212 L CA 1.866 56.702 54.840 -0.006 0.000 0.748 212 L CB -0.847 41.206 42.059 -0.010 0.000 0.891 212 L HN 0.260 nan 8.230 nan 0.000 0.431 213 N N -0.677 118.024 118.700 0.003 0.000 2.453 213 N HA -0.120 4.621 4.740 0.001 0.000 0.183 213 N C 1.659 177.176 175.510 0.012 0.000 1.041 213 N CA 1.238 54.292 53.050 0.007 0.000 0.900 213 N CB -0.261 38.229 38.487 0.005 0.000 0.961 213 N HN 0.479 nan 8.380 nan 0.000 0.443 214 M N -0.545 119.063 119.600 0.014 0.000 2.659 214 M HA 0.073 4.553 4.480 0.001 0.000 0.243 214 M C 0.749 177.064 176.300 0.026 0.000 1.111 214 M CA 0.362 55.675 55.300 0.021 0.000 1.070 214 M CB 0.202 32.817 32.600 0.025 0.000 1.525 214 M HN 0.200 nan 8.290 nan 0.000 0.517 215 G N 0.344 109.156 108.800 0.021 0.000 2.142 215 G HA2 -0.200 3.761 3.960 0.001 0.000 0.225 215 G HA3 -0.200 3.761 3.960 0.001 0.000 0.225 215 G C -0.217 174.698 174.900 0.025 0.000 1.015 215 G CA -0.490 44.625 45.100 0.024 0.000 0.716 215 G HN 0.470 nan 8.290 nan 0.000 0.508 216 C N 0.488 119.798 119.300 0.016 0.000 2.401 216 C HA 0.617 5.077 4.460 0.001 0.000 0.365 216 C C 1.293 176.281 174.990 -0.004 0.000 1.250 216 C CA -0.363 58.660 59.018 0.008 0.000 2.131 216 C CB 1.256 28.990 27.740 -0.009 0.000 2.445 216 C HN 0.494 nan 8.230 nan 0.000 0.550 217 D N 0.305 120.703 120.400 -0.003 0.000 2.394 217 D HA 0.093 4.734 4.640 0.001 0.000 0.226 217 D C 0.406 176.690 176.300 -0.027 0.000 0.990 217 D CA 1.099 55.094 54.000 -0.008 0.000 0.902 217 D CB 0.590 41.399 40.800 0.014 0.000 1.038 217 D HN 0.536 nan 8.370 nan 0.000 0.499 218 V N -1.255 118.636 119.914 -0.037 0.000 3.078 218 V HA 0.724 4.844 4.120 0.001 0.000 0.311 218 V C -0.665 175.292 176.094 -0.228 0.000 1.138 218 V CA -1.002 61.255 62.300 -0.072 0.000 1.007 218 V CB 2.641 34.476 31.823 0.020 0.000 1.045 218 V HN -0.168 nan 8.190 nan 0.000 0.432 219 V N 1.974 121.739 119.914 -0.247 0.000 2.638 219 V HA 1.024 5.144 4.120 0.001 0.000 0.306 219 V C 0.176 176.080 176.094 -0.316 0.000 1.052 219 V CA 0.828 62.911 62.300 -0.363 0.000 0.885 219 V CB 1.358 33.082 31.823 -0.164 0.000 0.999 219 V HN 1.688 nan 8.190 nan 0.000 0.424 220 G N 4.483 113.001 108.800 -0.471 0.000 2.788 220 G HA2 0.536 4.497 3.960 0.001 0.000 0.293 220 G HA3 0.536 4.497 3.960 0.001 0.000 0.293 220 G C -0.489 174.484 174.900 0.121 0.000 1.392 220 G CA -0.606 44.485 45.100 -0.015 0.000 0.810 220 G HN 0.682 nan 8.290 nan 0.000 0.508 221 M N 0.748 120.501 119.600 0.255 0.000 2.412 221 M HA 0.276 4.756 4.480 0.001 0.000 0.315 221 M C 0.610 177.152 176.300 0.403 0.000 1.092 221 M CA -0.187 55.288 55.300 0.291 0.000 0.974 221 M CB 0.786 33.536 32.600 0.249 0.000 1.437 221 M HN 0.533 nan 8.290 nan 0.000 0.524 222 S N -2.121 113.831 115.700 0.420 0.000 2.911 222 S HA 0.718 5.188 4.470 0.001 0.000 0.319 222 S C 0.565 175.243 174.600 0.130 0.000 1.154 222 S CA 0.238 58.637 58.200 0.332 0.000 0.857 222 S CB 2.064 65.520 63.200 0.427 0.000 1.279 222 S HN 0.235 nan 8.310 nan 0.000 0.593 223 T N 0.664 115.211 114.554 -0.011 0.000 13.029 223 T HA -0.220 4.131 4.350 0.001 0.000 0.417 223 T C 1.282 175.853 174.700 -0.215 0.000 1.457 223 T CA 1.341 63.349 62.100 -0.154 0.000 2.388 223 T CB -1.921 66.747 68.868 -0.334 0.000 2.799 223 T HN 0.665 nan 8.240 nan 0.000 0.661 224 I N 2.519 122.920 120.570 -0.283 0.000 2.145 224 I HA -0.115 4.055 4.170 0.001 0.000 0.244 224 I C -0.428 175.342 176.117 -0.578 0.000 1.075 224 I CA 2.111 63.089 61.300 -0.537 0.000 1.332 224 I CB -2.801 34.720 38.000 -0.798 0.000 1.033 224 I HN 0.369 nan 8.210 nan 0.000 0.410 225 P HA -0.143 nan 4.420 nan 0.000 0.215 225 P C 1.596 178.780 177.300 -0.194 0.000 1.153 225 P CA 1.441 64.385 63.100 -0.259 0.000 0.853 225 P CB 0.036 31.695 31.700 -0.069 0.000 0.788 226 E N -0.698 119.400 120.200 -0.169 0.000 2.051 226 E HA -0.121 4.230 4.350 0.001 0.000 0.192 226 E C 2.046 178.566 176.600 -0.134 0.000 0.991 226 E CA 0.993 57.311 56.400 -0.137 0.000 0.799 226 E CB -1.235 28.397 29.700 -0.114 0.000 0.748 226 E HN -0.029 nan 8.360 nan 0.000 0.449 227 V N 0.391 120.212 119.914 -0.156 0.000 2.287 227 V HA -0.270 3.850 4.120 0.001 0.000 0.248 227 V C 2.246 178.265 176.094 -0.126 0.000 1.053 227 V CA 1.529 63.738 62.300 -0.152 0.000 1.027 227 V CB -0.537 31.193 31.823 -0.153 0.000 0.646 227 V HN 0.148 nan 8.190 nan 0.000 0.447 228 V N -0.144 119.687 119.914 -0.138 0.000 2.287 228 V HA -0.268 3.852 4.120 0.001 0.000 0.248 228 V C 2.314 178.396 176.094 -0.019 0.000 1.053 228 V CA 1.966 64.232 62.300 -0.057 0.000 1.027 228 V CB -0.546 31.232 31.823 -0.075 0.000 0.646 228 V HN 0.392 nan 8.190 nan 0.000 0.447 229 I N 0.400 120.931 120.570 -0.065 0.000 2.226 229 I HA -0.211 3.960 4.170 0.001 0.000 0.245 229 I C 2.715 178.831 176.117 -0.002 0.000 1.100 229 I CA 1.934 63.202 61.300 -0.053 0.000 1.374 229 I CB -1.680 36.243 38.000 -0.127 0.000 1.057 229 I HN 0.318 nan 8.210 nan 0.000 0.413 230 A N 0.950 123.746 122.820 -0.040 0.000 1.865 230 A HA -0.209 4.111 4.320 0.001 0.000 0.217 230 A C 2.372 179.950 177.584 -0.010 0.000 1.191 230 A CA 1.426 53.444 52.037 -0.031 0.000 0.623 230 A CB -0.453 18.512 19.000 -0.059 0.000 0.826 230 A HN 0.232 nan 8.150 nan 0.000 0.444 231 R N -0.781 119.705 120.500 -0.022 0.000 2.096 231 R HA -0.118 4.223 4.340 0.001 0.000 0.235 231 R C 2.127 178.449 176.300 0.036 0.000 1.127 231 R CA 1.479 57.569 56.100 -0.016 0.000 0.968 231 R CB -1.307 28.968 30.300 -0.041 0.000 0.861 231 R HN 0.863 nan 8.270 nan 0.000 0.440 232 H N 0.477 119.537 119.070 -0.017 0.000 2.352 232 H HA -0.126 4.431 4.556 0.001 0.000 0.299 232 H C 1.250 176.599 175.328 0.034 0.000 1.097 232 H CA 1.956 58.009 56.048 0.008 0.000 1.311 232 H CB 0.245 30.006 29.762 -0.001 0.000 1.377 232 H HN 0.336 nan 8.280 nan 0.000 0.504 233 C N -0.734 118.583 119.300 0.027 0.000 2.693 233 C HA 0.578 5.038 4.460 0.001 0.000 0.286 233 C C 1.585 176.579 174.990 0.007 0.000 1.277 233 C CA 0.222 59.256 59.018 0.027 0.000 1.705 233 C CB -0.586 27.268 27.740 0.189 0.000 1.879 233 C HN 0.738 nan 8.230 nan 0.000 0.607 234 G N 1.398 110.189 108.800 -0.016 0.000 2.137 234 G HA2 -0.212 3.748 3.960 0.001 0.000 0.237 234 G HA3 -0.212 3.748 3.960 0.001 0.000 0.237 234 G C -0.228 174.665 174.900 -0.011 0.000 1.002 234 G CA 0.194 45.282 45.100 -0.019 0.000 0.702 234 G HN 0.717 nan 8.290 nan 0.000 0.515 235 I N 1.207 121.772 120.570 -0.008 0.000 2.352 235 I HA 0.173 4.343 4.170 0.001 0.000 0.290 235 I C 1.089 177.188 176.117 -0.029 0.000 1.036 235 I CA -0.418 60.875 61.300 -0.012 0.000 1.336 235 I CB 0.899 38.894 38.000 -0.008 0.000 1.407 235 I HN 0.188 nan 8.210 nan 0.000 0.497 236 Q N 4.470 124.255 119.800 -0.026 0.000 2.364 236 Q HA 0.282 4.622 4.340 0.001 0.000 0.267 236 Q C -0.829 175.153 176.000 -0.029 0.000 0.999 236 Q CA -0.095 55.690 55.803 -0.031 0.000 0.886 236 Q CB 1.624 30.349 28.738 -0.021 0.000 1.243 236 Q HN 0.422 nan 8.270 nan 0.000 0.415 237 V N 3.464 123.354 119.914 -0.041 0.000 2.495 237 V HA 0.443 4.564 4.120 0.001 0.000 0.298 237 V C -0.974 175.176 176.094 0.093 0.000 1.031 237 V CA -0.681 61.602 62.300 -0.029 0.000 0.871 237 V CB 1.259 32.983 31.823 -0.164 0.000 0.988 237 V HN 0.627 nan 8.190 nan 0.000 0.432 238 F N 4.099 124.009 119.950 -0.066 0.000 2.493 238 F HA 0.841 5.369 4.527 0.001 0.000 0.329 238 F C -0.052 175.725 175.800 -0.040 0.000 1.126 238 F CA -0.356 57.598 58.000 -0.076 0.000 0.937 238 F CB 1.431 40.287 39.000 -0.241 0.000 1.146 238 F HN 0.593 nan 8.300 nan 0.000 0.442 239 A N 5.404 127.781 122.820 -0.738 0.000 2.427 239 A HA 0.786 5.106 4.320 0.001 0.000 0.298 239 A C -2.056 175.143 177.584 -0.641 0.000 1.036 239 A CA -0.645 51.086 52.037 -0.509 0.000 0.701 239 A CB 1.606 20.546 19.000 -0.100 0.000 1.250 239 A HN 0.625 nan 8.150 nan 0.000 0.412 240 V N 1.391 121.078 119.914 -0.380 0.000 2.638 240 V HA 0.539 4.659 4.120 0.001 0.000 0.306 240 V C 0.104 176.231 176.094 0.054 0.000 1.052 240 V CA -0.627 61.590 62.300 -0.138 0.000 0.885 240 V CB 2.054 33.861 31.823 -0.027 0.000 0.999 240 V HN 0.874 nan 8.190 nan 0.000 0.424 241 S N 4.915 120.699 115.700 0.141 0.000 2.525 241 S HA 0.538 5.009 4.470 0.001 0.000 0.278 241 S C -0.445 174.334 174.600 0.299 0.000 1.234 241 S CA -0.435 57.894 58.200 0.214 0.000 1.058 241 S CB 1.202 64.559 63.200 0.263 0.000 0.983 241 S HN 0.615 nan 8.310 nan 0.000 0.495 242 L N 4.731 126.123 121.223 0.281 0.000 2.265 242 L HA 0.412 4.752 4.340 0.001 0.000 0.288 242 L C -0.726 176.235 176.870 0.153 0.000 1.058 242 L CA -0.487 54.528 54.840 0.292 0.000 0.809 242 L CB 1.088 43.318 42.059 0.285 0.000 1.179 242 L HN 0.393 nan 8.230 nan 0.000 0.429 243 V N 5.497 125.463 119.914 0.087 0.000 2.377 243 V HA 0.015 4.135 4.120 0.001 0.000 0.254 243 V C 1.569 177.664 176.094 0.001 0.000 1.060 243 V CA 0.425 62.741 62.300 0.026 0.000 1.068 243 V CB 0.215 32.024 31.823 -0.023 0.000 1.113 243 V HN 0.944 nan 8.190 nan 0.000 0.484 244 T N 0.334 114.896 114.554 0.015 0.000 3.086 244 T HA 0.138 4.489 4.350 0.001 0.000 0.250 244 T C 0.499 175.173 174.700 -0.042 0.000 1.074 244 T CA -0.083 62.015 62.100 -0.003 0.000 0.988 244 T CB -0.279 68.603 68.868 0.024 0.000 0.988 244 T HN 0.750 nan 8.240 nan 0.000 0.530 245 N N 0.240 118.907 118.700 -0.055 0.000 2.636 245 N HA 0.207 4.948 4.740 0.001 0.000 0.261 245 N C -1.829 173.632 175.510 -0.081 0.000 1.195 245 N CA -0.828 52.166 53.050 -0.092 0.000 0.902 245 N CB 1.168 39.559 38.487 -0.161 0.000 1.627 245 N HN -0.094 nan 8.380 nan 0.000 0.491 246 I N 1.751 122.271 120.570 -0.083 0.000 2.312 246 I HA 0.148 4.319 4.170 0.001 0.000 0.291 246 I C 0.709 176.781 176.117 -0.076 0.000 1.031 246 I CA -0.279 60.978 61.300 -0.072 0.000 1.293 246 I CB 0.589 38.550 38.000 -0.063 0.000 1.403 246 I HN 0.474 nan 8.210 nan 0.000 0.484 247 S N 5.375 121.034 115.700 -0.067 0.000 2.546 247 S HA 0.142 4.612 4.470 0.001 0.000 0.290 247 S C 0.344 174.913 174.600 -0.053 0.000 1.290 247 S CA -0.493 57.670 58.200 -0.061 0.000 1.069 247 S CB 0.615 63.787 63.200 -0.047 0.000 0.846 247 S HN 0.346 nan 8.310 nan 0.000 0.495 248 V N 5.174 125.057 119.914 -0.053 0.000 2.488 248 V HA 0.107 4.227 4.120 0.001 0.000 0.277 248 V C 0.769 176.845 176.094 -0.030 0.000 1.046 248 V CA -0.236 62.039 62.300 -0.041 0.000 0.986 248 V CB 1.032 32.830 31.823 -0.043 0.000 0.989 248 V HN 0.725 nan 8.190 nan 0.000 0.475 249 L N 2.911 124.119 121.223 -0.025 0.000 2.408 249 L HA 0.342 4.683 4.340 0.001 0.000 0.215 249 L C 0.592 177.453 176.870 -0.015 0.000 1.081 249 L CA 1.039 55.867 54.840 -0.019 0.000 0.840 249 L CB -0.297 41.752 42.059 -0.018 0.000 1.002 249 L HN 0.711 nan 8.230 nan 0.000 0.468 250 D N -2.392 117.999 120.400 -0.016 0.000 2.646 250 D HA 0.161 4.802 4.640 0.001 0.000 0.245 250 D C 0.735 177.027 176.300 -0.013 0.000 1.099 250 D CA -0.151 53.841 54.000 -0.013 0.000 0.849 250 D CB 2.441 43.234 40.800 -0.011 0.000 1.448 250 D HN -0.215 nan 8.370 nan 0.000 0.489 251 V N 3.091 122.999 119.914 -0.011 0.000 2.720 251 V HA -0.066 4.054 4.120 0.001 0.000 0.256 251 V C 0.676 176.763 176.094 -0.011 0.000 1.082 251 V CA 1.415 63.709 62.300 -0.010 0.000 1.101 251 V CB -0.390 31.429 31.823 -0.008 0.000 0.693 251 V HN 0.499 nan 8.190 nan 0.000 0.479 266 G N -1.155 107.655 108.800 0.016 0.000 0.000 266 G HA2 0.540 4.501 3.960 0.001 0.000 0.000 266 G HA3 0.540 4.501 3.960 0.001 0.000 0.000 266 G C 1.782 176.699 174.900 0.029 0.000 0.000 266 G CA 1.588 46.709 45.100 0.035 0.000 0.000 266 G HN 1.765 nan 8.290 nan 0.000 0.000 267 A N 1.134 123.963 122.820 0.016 0.000 1.948 267 A HA -0.109 4.212 4.320 0.001 0.000 0.220 267 A C 2.174 179.763 177.584 0.009 0.000 1.177 267 A CA 2.520 54.563 52.037 0.010 0.000 0.636 267 A CB -0.680 18.323 19.000 0.004 0.000 0.815 267 A HN 0.569 nan 8.150 nan 0.000 0.449 268 Q N -0.784 119.019 119.800 0.004 0.000 1.927 268 Q HA -0.186 4.155 4.340 0.001 0.000 0.210 268 Q C 1.964 177.969 176.000 0.009 0.000 1.001 268 Q CA 1.532 57.333 55.803 -0.003 0.000 0.862 268 Q CB -0.324 28.403 28.738 -0.017 0.000 0.934 268 Q HN 0.450 nan 8.270 nan 0.000 0.420 269 R N 0.271 120.787 120.500 0.027 0.000 2.323 269 R HA 0.135 4.476 4.340 0.001 0.000 0.198 269 R C 1.929 178.308 176.300 0.133 0.000 0.988 269 R CA 0.677 56.831 56.100 0.089 0.000 1.041 269 R CB -0.460 29.902 30.300 0.104 0.000 0.926 269 R HN 0.317 nan 8.270 nan 0.000 0.476 270 A N 2.385 125.244 122.820 0.065 0.000 1.873 270 A HA -0.227 4.093 4.320 0.001 0.000 0.218 270 A C 2.002 179.589 177.584 0.004 0.000 1.193 270 A CA 1.745 53.799 52.037 0.028 0.000 0.629 270 A CB -0.263 18.741 19.000 0.006 0.000 0.826 270 A HN 0.446 nan 8.150 nan 0.000 0.447 271 E N -0.524 119.680 120.200 0.007 0.000 2.274 271 E HA -0.110 4.241 4.350 0.001 0.000 0.194 271 E C 1.856 178.450 176.600 -0.009 0.000 0.996 271 E CA 1.053 57.451 56.400 -0.003 0.000 0.840 271 E CB -0.376 29.324 29.700 -0.001 0.000 0.772 271 E HN 0.471 nan 8.360 nan 0.000 0.491 272 L N 1.068 122.285 121.223 -0.009 0.000 2.044 272 L HA -0.015 4.326 4.340 0.001 0.000 0.205 272 L C 2.521 179.335 176.870 -0.092 0.000 1.075 272 L CA 1.660 56.443 54.840 -0.094 0.000 0.747 272 L CB -0.457 41.554 42.059 -0.079 0.000 0.903 272 L HN 0.124 nan 8.230 nan 0.000 0.435 273 M N -1.145 118.461 119.600 0.009 0.000 2.159 273 M HA -0.250 4.231 4.480 0.001 0.000 0.263 273 M C 2.311 178.583 176.300 -0.047 0.000 1.063 273 M CA 1.894 57.145 55.300 -0.082 0.000 1.110 273 M CB -0.182 32.338 32.600 -0.133 0.000 1.374 273 M HN 0.530 nan 8.290 nan 0.000 0.411 274 Q N -0.653 119.103 119.800 -0.073 0.000 2.061 274 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 274 Q C 1.996 178.051 176.000 0.092 0.000 0.984 274 Q CA 2.329 58.106 55.803 -0.043 0.000 0.846 274 Q CB -0.284 28.432 28.738 -0.036 0.000 0.902 274 Q HN 0.578 nan 8.270 nan 0.000 0.421 275 S N -0.371 115.386 115.700 0.095 0.000 2.370 275 S HA -0.189 4.282 4.470 0.001 0.000 0.226 275 S C 1.511 176.291 174.600 0.299 0.000 1.033 275 S CA 1.360 59.648 58.200 0.147 0.000 1.011 275 S CB -0.661 62.593 63.200 0.091 0.000 0.852 275 S HN 0.692 nan 8.310 nan 0.000 0.457 276 W N 1.297 122.664 121.300 0.112 0.000 2.335 276 W HA -0.031 4.629 4.660 0.001 0.000 0.311 276 W C 1.684 178.374 176.519 0.284 0.000 1.213 276 W CA 0.977 58.488 57.345 0.276 0.000 1.274 276 W CB -1.218 28.390 29.460 0.246 0.000 1.148 276 W HN 0.367 nan 8.180 nan 0.000 0.498 277 F N 1.061 121.034 119.950 0.038 0.000 2.134 277 F HA -0.163 4.364 4.527 0.001 0.000 0.299 277 F C 2.399 178.168 175.800 -0.053 0.000 1.097 277 F CA 1.994 59.927 58.000 -0.112 0.000 1.264 277 F CB -1.156 37.801 39.000 -0.071 0.000 1.001 277 F HN -0.020 nan 8.300 nan 0.000 0.479 278 E N -0.025 120.299 120.200 0.208 0.000 2.085 278 E HA -0.233 4.117 4.350 0.001 0.000 0.194 278 E C 2.140 178.791 176.600 0.084 0.000 0.994 278 E CA 1.393 57.864 56.400 0.118 0.000 0.801 278 E CB -0.193 29.575 29.700 0.112 0.000 0.743 278 E HN 0.395 nan 8.360 nan 0.000 0.453 279 K N 0.395 120.877 120.400 0.137 0.000 2.103 279 K HA -0.059 4.261 4.320 0.001 0.000 0.204 279 K C 2.168 178.794 176.600 0.044 0.000 1.052 279 K CA 0.758 57.118 56.287 0.122 0.000 0.945 279 K CB -0.034 32.597 32.500 0.218 0.000 0.722 279 K HN 0.093 nan 8.250 nan 0.000 0.443 280 I N 1.054 121.610 120.570 -0.025 0.000 2.163 280 I HA -0.311 3.860 4.170 0.001 0.000 0.243 280 I C 2.213 178.217 176.117 -0.187 0.000 1.085 280 I CA 1.373 62.553 61.300 -0.200 0.000 1.347 280 I CB -0.323 37.351 38.000 -0.544 0.000 1.044 280 I HN 0.111 nan 8.210 nan 0.000 0.408 281 I N 0.670 121.147 120.570 -0.155 0.000 2.163 281 I HA -0.309 3.861 4.170 0.001 0.000 0.243 281 I C 2.625 178.703 176.117 -0.065 0.000 1.085 281 I CA 1.539 62.771 61.300 -0.113 0.000 1.347 281 I CB -0.369 37.593 38.000 -0.064 0.000 1.044 281 I HN 0.260 nan 8.210 nan 0.000 0.408 282 E N 1.656 121.837 120.200 -0.032 0.000 2.169 282 E HA -0.262 4.088 4.350 0.001 0.000 0.202 282 E C 1.705 178.290 176.600 -0.025 0.000 1.016 282 E CA 1.735 58.127 56.400 -0.013 0.000 0.817 282 E CB 0.017 29.723 29.700 0.011 0.000 0.736 282 E HN 0.363 nan 8.360 nan 0.000 0.462 283 K N -0.344 120.029 120.400 -0.044 0.000 2.358 283 K HA 0.187 4.507 4.320 0.001 0.000 0.200 283 K C 0.034 176.593 176.600 -0.068 0.000 1.030 283 K CA -0.265 55.994 56.287 -0.047 0.000 1.097 283 K CB 0.420 32.895 32.500 -0.041 0.000 0.862 283 K HN 0.171 nan 8.250 nan 0.000 0.534 284 L N 3.304 124.474 121.223 -0.088 0.000 2.514 284 L HA 0.014 4.354 4.340 0.001 0.000 0.280 284 L C -1.955 174.879 176.870 -0.060 0.000 1.223 284 L CA -1.398 53.386 54.840 -0.094 0.000 0.864 284 L CB -0.261 41.736 42.059 -0.104 0.000 1.118 284 L HN -0.111 nan 8.230 nan 0.000 0.494 285 P HA 0.157 nan 4.420 nan 0.000 0.271 285 P C -1.106 176.176 177.300 -0.031 0.000 1.233 285 P CA -0.294 62.784 63.100 -0.037 0.000 0.789 285 P CB 0.549 32.229 31.700 -0.034 0.000 0.951 286 K N 1.360 121.747 120.400 -0.022 0.000 2.535 286 K HA 0.245 4.566 4.320 0.001 0.000 0.251 286 K C -1.071 175.522 176.600 -0.011 0.000 0.942 286 K CA -0.666 55.611 56.287 -0.016 0.000 0.798 286 K CB 1.368 33.860 32.500 -0.014 0.000 1.267 286 K HN 0.320 nan 8.250 nan 0.000 0.434 287 D N 0.000 120.395 120.400 -0.009 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683