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 1zp7_1_A DATA FIRST_RESID 34 DATA SEQUENCE TLEDDLNETN KYYLTNQIAV IHKKPTPVQI VNXXXXXXXX XXXXXAYFKQ DATA SEQUENCE SSTTDYNGIY KGRYIDFEAK ETKNKTSFPL QNFHDHQIEH MKQVKAQDGI DATA SEQUENCE CFVIISAFDQ VYFLEADKLF YFWDRKEKNG RKSIRKDELE ETAYPISLGY DATA SEQUENCE APRIDYISII EQLYFS 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.709 174.700 0.015 0.000 1.109 34 T CA 0.000 62.105 62.100 0.009 0.000 1.349 34 T CB 0.000 68.875 68.868 0.012 0.000 0.612 35 L N 4.328 125.564 121.223 0.021 0.000 2.046 35 L HA 0.184 4.524 4.340 0.000 0.000 0.208 35 L C 2.336 179.242 176.870 0.060 0.000 1.077 35 L CA 2.536 57.393 54.840 0.030 0.000 0.747 35 L CB -0.472 41.606 42.059 0.031 0.000 0.896 35 L HN 0.899 nan 8.230 nan 0.000 0.432 36 E N -0.501 119.749 120.200 0.083 0.000 2.058 36 E HA -0.286 4.065 4.350 0.000 0.000 0.194 36 E C 1.722 178.385 176.600 0.105 0.000 0.997 36 E CA 1.897 58.374 56.400 0.129 0.000 0.801 36 E CB -0.075 29.689 29.700 0.106 0.000 0.746 36 E HN 0.639 nan 8.360 nan 0.000 0.450 37 D N 0.334 120.769 120.400 0.059 0.000 2.117 37 D HA -0.155 4.485 4.640 0.000 0.000 0.197 37 D C 1.580 177.894 176.300 0.025 0.000 0.987 37 D CA 1.413 55.435 54.000 0.037 0.000 0.829 37 D CB -0.084 40.725 40.800 0.016 0.000 0.961 37 D HN 0.163 nan 8.370 nan 0.000 0.460 38 D N -0.227 120.182 120.400 0.015 0.000 2.144 38 D HA -0.086 4.554 4.640 0.000 0.000 0.199 38 D C 2.122 178.428 176.300 0.010 0.000 0.984 38 D CA 0.529 54.522 54.000 -0.011 0.000 0.834 38 D CB -0.170 40.618 40.800 -0.019 0.000 0.955 38 D HN 0.237 nan 8.370 nan 0.000 0.465 39 L N 0.650 121.909 121.223 0.060 0.000 2.109 39 L HA -0.092 4.249 4.340 0.000 0.000 0.207 39 L C 2.280 179.243 176.870 0.155 0.000 1.086 39 L CA 0.675 55.582 54.840 0.112 0.000 0.760 39 L CB -0.394 41.713 42.059 0.080 0.000 0.910 39 L HN 0.093 nan 8.230 nan 0.000 0.437 40 N N 0.352 119.137 118.700 0.142 0.000 2.084 40 N HA -0.252 4.489 4.740 0.000 0.000 0.190 40 N C 1.790 177.338 175.510 0.063 0.000 1.030 40 N CA 1.518 54.642 53.050 0.123 0.000 0.849 40 N CB 0.183 38.728 38.487 0.097 0.000 1.012 40 N HN 0.201 nan 8.380 nan 0.000 0.423 41 E N 0.057 120.268 120.200 0.019 0.000 2.106 41 E HA -0.051 4.299 4.350 0.000 0.000 0.192 41 E C 1.799 178.362 176.600 -0.061 0.000 0.984 41 E CA 1.109 57.491 56.400 -0.029 0.000 0.806 41 E CB -0.425 29.230 29.700 -0.075 0.000 0.750 41 E HN 0.334 nan 8.360 nan 0.000 0.458 42 T N 0.876 115.384 114.554 -0.077 0.000 2.708 42 T HA -0.096 4.254 4.350 0.000 0.000 0.266 42 T C 1.486 176.065 174.700 -0.201 0.000 1.037 42 T CA 1.333 63.309 62.100 -0.206 0.000 1.146 42 T CB -0.245 68.564 68.868 -0.098 0.000 0.865 42 T HN 0.143 nan 8.240 nan 0.000 0.435 43 N N 0.962 119.698 118.700 0.061 0.000 2.188 43 N HA 0.009 4.749 4.740 0.000 0.000 0.184 43 N C 1.874 177.427 175.510 0.071 0.000 1.018 43 N CA 0.819 53.974 53.050 0.176 0.000 0.858 43 N CB -0.154 38.471 38.487 0.231 0.000 0.989 43 N HN 0.398 nan 8.380 nan 0.000 0.426 44 K N 0.180 120.600 120.400 0.034 0.000 2.009 44 K HA -0.192 4.129 4.320 0.000 0.000 0.210 44 K C 2.016 178.629 176.600 0.021 0.000 1.049 44 K CA 1.207 57.508 56.287 0.024 0.000 0.929 44 K CB -0.368 32.150 32.500 0.029 0.000 0.714 44 K HN 0.182 nan 8.250 nan 0.000 0.440 45 Y N 0.558 120.782 120.300 -0.128 0.000 2.081 45 Y HA -0.345 4.205 4.550 0.000 0.000 0.280 45 Y C 2.033 177.886 175.900 -0.079 0.000 1.163 45 Y CA 1.734 59.741 58.100 -0.156 0.000 1.135 45 Y CB -0.406 37.881 38.460 -0.288 0.000 0.970 45 Y HN 0.075 nan 8.280 nan 0.000 0.498 46 Y N -0.626 119.682 120.300 0.012 0.000 2.181 46 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 46 Y C 2.368 178.199 175.900 -0.114 0.000 1.146 46 Y CA 1.329 59.380 58.100 -0.082 0.000 1.164 46 Y CB -1.252 37.189 38.460 -0.032 0.000 0.982 46 Y HN 0.266 nan 8.280 nan 0.000 0.515 47 L N -0.044 121.228 121.223 0.081 0.000 1.976 47 L HA -0.209 4.131 4.340 0.000 0.000 0.209 47 L C 2.602 179.462 176.870 -0.018 0.000 1.071 47 L CA 2.666 57.525 54.840 0.032 0.000 0.746 47 L CB -1.229 40.843 42.059 0.021 0.000 0.890 47 L HN 0.421 nan 8.230 nan 0.000 0.432 48 T N -3.566 110.951 114.554 -0.062 0.000 2.977 48 T HA -0.111 4.239 4.350 0.000 0.000 0.271 48 T C 1.474 176.094 174.700 -0.132 0.000 1.105 48 T CA 1.338 63.390 62.100 -0.080 0.000 1.116 48 T CB -0.548 68.279 68.868 -0.069 0.000 0.878 48 T HN 0.406 nan 8.240 nan 0.000 0.509 49 N N 0.836 119.406 118.700 -0.216 0.000 2.203 49 N HA 0.093 4.833 4.740 0.000 0.000 0.207 49 N C -0.196 175.251 175.510 -0.105 0.000 1.130 49 N CA 0.076 52.992 53.050 -0.223 0.000 0.861 49 N CB 0.364 38.575 38.487 -0.459 0.000 1.005 49 N HN 0.366 nan 8.380 nan 0.000 0.507 50 Q N -0.556 119.211 119.800 -0.055 0.000 2.481 50 Q HA -0.165 4.176 4.340 0.000 0.000 0.272 50 Q C 0.856 176.859 176.000 0.006 0.000 1.157 50 Q CA 0.444 56.240 55.803 -0.012 0.000 0.935 50 Q CB -2.191 26.539 28.738 -0.015 0.000 1.338 50 Q HN 0.488 nan 8.270 nan 0.000 0.494 51 I N -1.615 118.969 120.570 0.023 0.000 2.400 51 I HA 0.141 4.311 4.170 0.000 0.000 0.248 51 I C 1.040 177.200 176.117 0.073 0.000 1.109 51 I CA 1.020 62.348 61.300 0.047 0.000 1.425 51 I CB 0.157 38.197 38.000 0.068 0.000 1.094 51 I HN 0.347 nan 8.210 nan 0.000 0.425 52 A N -0.381 122.468 122.820 0.048 0.000 2.610 52 A HA 0.682 5.002 4.320 0.000 0.000 0.291 52 A C -1.390 176.250 177.584 0.094 0.000 1.086 52 A CA -0.388 51.693 52.037 0.074 0.000 0.677 52 A CB 1.425 20.382 19.000 -0.071 0.000 1.278 52 A HN -0.200 nan 8.150 nan 0.000 0.414 53 V N 1.711 121.696 119.914 0.119 0.000 2.289 53 V HA 0.448 4.568 4.120 0.000 0.000 0.272 53 V C -0.767 175.428 176.094 0.168 0.000 1.026 53 V CA 0.162 62.547 62.300 0.141 0.000 0.807 53 V CB 0.004 31.931 31.823 0.173 0.000 1.044 53 V HN 0.591 nan 8.190 nan 0.000 0.443 54 I N 3.614 124.233 120.570 0.081 0.000 2.498 54 I HA 0.591 4.761 4.170 0.000 0.000 0.290 54 I C -0.720 175.362 176.117 -0.060 0.000 1.032 54 I CA -0.467 60.920 61.300 0.145 0.000 1.073 54 I CB 2.222 40.410 38.000 0.313 0.000 1.251 54 I HN 0.543 nan 8.210 nan 0.000 0.426 55 H N 3.579 122.729 119.070 0.133 0.000 2.768 55 H HA 0.383 4.939 4.556 0.000 0.000 0.371 55 H C -0.800 174.510 175.328 -0.030 0.000 1.151 55 H CA -0.925 55.172 56.048 0.082 0.000 1.165 55 H CB 1.979 31.761 29.762 0.033 0.000 1.722 55 H HN 0.347 nan 8.280 nan 0.000 0.543 56 K N 2.099 122.487 120.400 -0.020 0.000 2.322 56 K HA 0.147 4.468 4.320 0.000 0.000 0.283 56 K C -0.549 175.912 176.600 -0.231 0.000 1.042 56 K CA -0.439 55.588 56.287 -0.434 0.000 0.958 56 K CB 0.450 32.637 32.500 -0.523 0.000 0.984 56 K HN 0.497 nan 8.250 nan 0.000 0.473 57 K N 5.082 125.311 120.400 -0.285 0.000 2.368 57 K HA 0.120 4.440 4.320 0.000 0.000 0.282 57 K C -2.235 174.278 176.600 -0.146 0.000 1.035 57 K CA -1.539 54.648 56.287 -0.167 0.000 0.973 57 K CB 0.399 32.803 32.500 -0.159 0.000 0.957 57 K HN 0.445 nan 8.250 nan 0.000 0.474 58 P HA -0.057 nan 4.420 nan 0.000 0.267 58 P C -0.718 176.558 177.300 -0.040 0.000 1.201 58 P CA 0.032 63.102 63.100 -0.049 0.000 0.775 58 P CB 0.318 32.003 31.700 -0.024 0.000 0.854 59 T N 4.270 118.819 114.554 -0.009 0.000 2.853 59 T HA 0.187 4.537 4.350 0.000 0.000 0.298 59 T C -1.912 172.828 174.700 0.067 0.000 0.978 59 T CA -0.725 61.390 62.100 0.024 0.000 1.152 59 T CB -0.606 68.294 68.868 0.054 0.000 0.914 59 T HN 0.364 nan 8.240 nan 0.000 0.539 60 P HA 0.257 nan 4.420 nan 0.000 0.271 60 P C -0.053 177.318 177.300 0.119 0.000 1.220 60 P CA -0.334 62.799 63.100 0.055 0.000 0.768 60 P CB 0.711 32.423 31.700 0.020 0.000 0.848 61 V N 0.799 120.757 119.914 0.073 0.000 3.624 61 V HA 0.618 4.738 4.120 0.000 0.000 0.297 61 V C -0.174 175.929 176.094 0.015 0.000 1.319 61 V CA -0.441 61.883 62.300 0.040 0.000 0.990 61 V CB 0.941 32.747 31.823 -0.028 0.000 1.247 61 V HN 0.567 nan 8.190 nan 0.000 0.476 62 Q N -1.116 118.682 119.800 -0.002 0.000 2.943 62 Q HA 0.616 4.956 4.340 0.000 0.000 0.341 62 Q C -2.097 173.906 176.000 0.005 0.000 0.858 62 Q CA -0.898 54.908 55.803 0.005 0.000 0.804 62 Q CB 2.509 31.254 28.738 0.011 0.000 1.399 62 Q HN 0.732 nan 8.270 nan 0.000 0.511 63 I N 1.525 122.094 120.570 -0.001 0.000 2.582 63 I HA 0.523 4.693 4.170 0.000 0.000 0.292 63 I C -0.357 175.757 176.117 -0.006 0.000 1.066 63 I CA -0.789 60.510 61.300 -0.002 0.000 1.053 63 I CB 1.311 39.303 38.000 -0.013 0.000 1.241 63 I HN 0.364 nan 8.210 nan 0.000 0.421 64 V N 2.453 122.375 119.914 0.013 0.000 3.113 64 V HA 0.825 4.945 4.120 0.000 0.000 0.316 64 V C 0.287 176.414 176.094 0.055 0.000 1.125 64 V CA -0.644 61.669 62.300 0.022 0.000 1.026 64 V CB 1.554 33.382 31.823 0.007 0.000 1.080 64 V HN 0.998 nan 8.190 nan 0.000 0.444 80 Y N 0.282 120.456 120.300 -0.210 0.000 2.587 80 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 80 Y C 0.154 175.898 175.900 -0.258 0.000 1.065 80 Y CA -1.620 56.333 58.100 -0.244 0.000 1.126 80 Y CB 1.143 39.540 38.460 -0.105 0.000 1.279 80 Y HN 0.592 nan 8.280 nan 0.000 0.489 81 F N 1.464 121.477 119.950 0.106 0.000 2.472 81 F HA 0.455 4.982 4.527 0.000 0.000 0.364 81 F C 0.740 176.564 175.800 0.040 0.000 1.090 81 F CA -0.200 57.827 58.000 0.045 0.000 1.188 81 F CB -0.039 38.967 39.000 0.009 0.000 1.105 81 F HN 0.515 nan 8.300 nan 0.000 0.536 82 K N 2.563 123.079 120.400 0.193 0.000 2.109 82 K HA 0.263 4.584 4.320 0.000 0.000 0.243 82 K C 0.628 177.255 176.600 0.044 0.000 1.006 82 K CA -0.544 55.789 56.287 0.077 0.000 0.917 82 K CB 0.723 33.238 32.500 0.025 0.000 1.081 82 K HN 0.788 nan 8.250 nan 0.000 0.468 83 Q N -0.325 119.444 119.800 -0.051 0.000 2.165 83 Q HA 0.145 4.485 4.340 0.000 0.000 0.197 83 Q C -0.185 175.777 176.000 -0.063 0.000 0.952 83 Q CA 1.273 57.008 55.803 -0.112 0.000 0.848 83 Q CB 0.321 28.890 28.738 -0.281 0.000 0.931 83 Q HN 0.978 nan 8.270 nan 0.000 0.470 84 S N -2.188 113.464 115.700 -0.079 0.000 3.578 84 S HA -0.114 4.357 4.470 0.000 0.000 0.725 84 S C -0.145 174.407 174.600 -0.080 0.000 0.868 84 S CA 0.331 58.503 58.200 -0.046 0.000 1.156 84 S CB -1.292 61.904 63.200 -0.007 0.000 0.743 84 S HN 0.534 nan 8.310 nan 0.000 0.344 85 S N 0.461 116.126 115.700 -0.058 0.000 2.847 85 S HA 0.520 4.990 4.470 0.000 0.000 0.254 85 S C 0.228 174.847 174.600 0.032 0.000 1.039 85 S CA 0.487 58.697 58.200 0.018 0.000 1.113 85 S CB 0.906 64.150 63.200 0.074 0.000 1.092 85 S HN 0.927 nan 8.310 nan 0.000 0.620 86 T N 2.790 117.282 114.554 -0.104 0.000 2.906 86 T HA 0.615 4.965 4.350 0.000 0.000 0.295 86 T C -0.372 174.179 174.700 -0.248 0.000 1.075 86 T CA -0.347 61.509 62.100 -0.406 0.000 1.005 86 T CB 1.896 70.474 68.868 -0.484 0.000 1.136 86 T HN 0.450 nan 8.240 nan 0.000 0.498 87 T N 0.238 114.645 114.554 -0.245 0.000 2.860 87 T HA 0.201 4.551 4.350 0.000 0.000 0.299 87 T C 0.549 175.148 174.700 -0.168 0.000 1.045 87 T CA -0.456 61.579 62.100 -0.108 0.000 1.071 87 T CB 0.468 69.327 68.868 -0.014 0.000 0.985 87 T HN 0.383 nan 8.240 nan 0.000 0.537 88 D N -0.129 120.164 120.400 -0.179 0.000 2.224 88 D HA 0.060 4.701 4.640 0.000 0.000 0.205 88 D C -0.308 175.654 176.300 -0.562 0.000 0.965 88 D CA 1.182 54.968 54.000 -0.358 0.000 0.852 88 D CB -0.105 40.427 40.800 -0.446 0.000 0.947 88 D HN 0.655 nan 8.370 nan 0.000 0.494 89 Y N 0.528 120.528 120.300 -0.500 0.000 2.341 89 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 89 Y C 0.386 175.944 175.900 -0.570 0.000 0.965 89 Y CA -1.177 56.506 58.100 -0.696 0.000 1.108 89 Y CB 1.333 38.814 38.460 -1.631 0.000 1.180 89 Y HN -0.168 nan 8.280 nan 0.000 0.458 90 N N 0.835 119.430 118.700 -0.176 0.000 2.732 90 N HA 0.856 5.596 4.740 0.000 0.000 0.259 90 N C -0.534 174.950 175.510 -0.044 0.000 1.402 90 N CA -0.369 52.573 53.050 -0.179 0.000 0.829 90 N CB 1.939 40.318 38.487 -0.179 0.000 1.495 90 N HN 0.820 nan 8.380 nan 0.000 0.511 91 G N -0.747 107.985 108.800 -0.113 0.000 2.399 91 G HA2 0.330 4.290 3.960 0.000 0.000 0.256 91 G HA3 0.330 4.290 3.960 0.000 0.000 0.256 91 G C -1.968 172.957 174.900 0.041 0.000 1.236 91 G CA -0.445 44.684 45.100 0.048 0.000 0.914 91 G HN 0.800 nan 8.290 nan 0.000 0.482 92 I N -0.183 120.462 120.570 0.125 0.000 2.582 92 I HA 0.741 4.911 4.170 0.000 0.000 0.292 92 I C -1.945 174.286 176.117 0.190 0.000 1.066 92 I CA -1.180 60.207 61.300 0.146 0.000 1.053 92 I CB 2.120 40.200 38.000 0.133 0.000 1.241 92 I HN 0.669 nan 8.210 nan 0.000 0.421 93 Y N 7.285 127.602 120.300 0.029 0.000 2.354 93 Y HA 0.373 4.923 4.550 0.000 0.000 0.330 93 Y C -0.115 175.757 175.900 -0.048 0.000 1.011 93 Y CA -1.157 56.911 58.100 -0.053 0.000 1.099 93 Y CB 1.068 39.471 38.460 -0.095 0.000 1.179 93 Y HN 0.638 nan 8.280 nan 0.000 0.442 94 K N 4.786 124.882 120.400 -0.507 0.000 3.148 94 K HA -0.212 4.109 4.320 0.000 0.000 0.267 94 K C 0.831 177.379 176.600 -0.088 0.000 0.996 94 K CA 1.014 57.017 56.287 -0.472 0.000 0.737 94 K CB -1.530 30.379 32.500 -0.984 0.000 1.308 94 K HN 1.386 nan 8.250 nan 0.000 0.470 95 G N 0.134 108.927 108.800 -0.012 0.000 2.203 95 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 95 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 95 G C -0.074 174.904 174.900 0.130 0.000 1.012 95 G CA 0.909 46.047 45.100 0.064 0.000 0.749 95 G HN 0.446 nan 8.290 nan 0.000 0.512 96 R N -1.206 119.402 120.500 0.180 0.000 2.711 96 R HA 0.463 4.803 4.340 0.000 0.000 0.284 96 R C -0.540 175.902 176.300 0.236 0.000 0.968 96 R CA -1.021 55.212 56.100 0.223 0.000 0.924 96 R CB 1.424 31.892 30.300 0.279 0.000 1.162 96 R HN 0.190 nan 8.270 nan 0.000 0.465 97 Y N 3.638 124.005 120.300 0.111 0.000 2.402 97 Y HA 0.150 4.700 4.550 0.000 0.000 0.333 97 Y C -0.511 175.468 175.900 0.131 0.000 1.076 97 Y CA -0.055 58.110 58.100 0.108 0.000 1.299 97 Y CB 0.497 39.000 38.460 0.071 0.000 1.197 97 Y HN 0.318 nan 8.280 nan 0.000 0.517 98 I N 6.724 127.063 120.570 -0.385 0.000 2.433 98 I HA 0.310 4.481 4.170 0.000 0.000 0.292 98 I C -0.725 175.129 176.117 -0.438 0.000 1.001 98 I CA -0.762 60.436 61.300 -0.171 0.000 1.119 98 I CB 1.555 39.642 38.000 0.146 0.000 1.289 98 I HN 0.635 nan 8.210 nan 0.000 0.438 99 D N 7.364 127.609 120.400 -0.257 0.000 2.970 99 D HA 0.549 5.189 4.640 0.000 0.000 0.230 99 D C -1.606 174.489 176.300 -0.342 0.000 1.276 99 D CA -0.074 53.761 54.000 -0.275 0.000 0.910 99 D CB 2.355 43.120 40.800 -0.059 0.000 1.590 99 D HN 0.322 nan 8.370 nan 0.000 0.551 100 F N 0.818 120.468 119.950 -0.501 0.000 2.686 100 F HA 0.717 5.244 4.527 0.000 0.000 0.311 100 F C -1.185 174.466 175.800 -0.247 0.000 1.128 100 F CA -1.021 56.562 58.000 -0.695 0.000 0.946 100 F CB 1.373 39.458 39.000 -1.525 0.000 1.336 100 F HN 0.037 nan 8.300 nan 0.000 0.457 101 E N 1.160 121.341 120.200 -0.031 0.000 2.244 101 E HA 0.816 5.167 4.350 0.000 0.000 0.266 101 E C -1.639 175.128 176.600 0.278 0.000 0.914 101 E CA -1.016 55.471 56.400 0.145 0.000 0.794 101 E CB 2.141 31.937 29.700 0.161 0.000 1.210 101 E HN 1.053 nan 8.360 nan 0.000 0.414 102 A N 3.612 126.618 122.820 0.309 0.000 2.353 102 A HA 0.731 5.052 4.320 0.000 0.000 0.299 102 A C -1.211 176.486 177.584 0.188 0.000 1.089 102 A CA -0.839 51.330 52.037 0.219 0.000 0.736 102 A CB 0.891 19.968 19.000 0.129 0.000 1.195 102 A HN 0.321 nan 8.150 nan 0.000 0.447 103 K N 1.824 122.300 120.400 0.127 0.000 2.426 103 K HA 0.518 4.838 4.320 0.000 0.000 0.251 103 K C -0.683 175.966 176.600 0.083 0.000 0.941 103 K CA -0.362 55.977 56.287 0.085 0.000 0.808 103 K CB 2.473 34.996 32.500 0.038 0.000 1.265 103 K HN 0.977 nan 8.250 nan 0.000 0.432 104 E N -0.043 120.213 120.200 0.094 0.000 2.277 104 E HA 0.606 4.956 4.350 0.000 0.000 0.266 104 E C -0.971 175.686 176.600 0.095 0.000 0.901 104 E CA -0.795 55.647 56.400 0.071 0.000 0.782 104 E CB 2.237 31.950 29.700 0.022 0.000 1.228 104 E HN 0.285 nan 8.360 nan 0.000 0.424 105 T N 0.346 114.934 114.554 0.056 0.000 2.909 105 T HA 0.261 4.611 4.350 0.000 0.000 0.299 105 T C 0.076 174.762 174.700 -0.023 0.000 1.073 105 T CA -0.722 61.388 62.100 0.016 0.000 0.999 105 T CB 1.457 70.353 68.868 0.047 0.000 1.098 105 T HN 0.419 nan 8.240 nan 0.000 0.477 106 K N 2.041 122.437 120.400 -0.007 0.000 2.400 106 K HA 0.128 4.448 4.320 0.000 0.000 0.194 106 K C 0.783 177.409 176.600 0.042 0.000 1.033 106 K CA -0.101 56.192 56.287 0.010 0.000 1.021 106 K CB -0.023 32.483 32.500 0.010 0.000 0.808 106 K HN 0.472 nan 8.250 nan 0.000 0.505 107 N N 2.453 121.183 118.700 0.050 0.000 2.411 107 N HA -0.069 4.671 4.740 0.000 0.000 0.265 107 N C 0.476 176.139 175.510 0.255 0.000 1.266 107 N CA 0.527 53.647 53.050 0.115 0.000 0.889 107 N CB 0.662 39.213 38.487 0.107 0.000 1.069 107 N HN 0.058 nan 8.380 nan 0.000 0.476 108 K N 1.375 121.909 120.400 0.225 0.000 2.432 108 K HA -0.068 4.252 4.320 0.000 0.000 0.196 108 K C 1.505 178.238 176.600 0.222 0.000 1.038 108 K CA 0.855 57.306 56.287 0.274 0.000 0.986 108 K CB 0.300 32.884 32.500 0.139 0.000 0.782 108 K HN 0.584 nan 8.250 nan 0.000 0.485 109 T N -1.601 113.070 114.554 0.196 0.000 3.026 109 T HA 0.032 4.383 4.350 0.000 0.000 0.245 109 T C 0.502 175.222 174.700 0.033 0.000 1.004 109 T CA 0.460 62.579 62.100 0.033 0.000 1.069 109 T CB 0.341 69.215 68.868 0.010 0.000 1.005 109 T HN 0.170 nan 8.240 nan 0.000 0.472 110 S N -0.150 115.706 115.700 0.260 0.000 2.588 110 S HA 0.628 5.098 4.470 0.000 0.000 0.269 110 S C -1.584 173.247 174.600 0.385 0.000 1.157 110 S CA -0.952 57.426 58.200 0.296 0.000 0.824 110 S CB 0.993 64.255 63.200 0.103 0.000 1.126 110 S HN 0.260 nan 8.310 nan 0.000 0.464 111 F N 2.764 122.833 119.950 0.197 0.000 2.361 111 F HA 0.600 5.127 4.527 0.000 0.000 0.364 111 F C -2.722 173.092 175.800 0.023 0.000 1.120 111 F CA -2.196 55.838 58.000 0.058 0.000 1.102 111 F CB 1.229 40.238 39.000 0.014 0.000 1.183 111 F HN 0.320 nan 8.300 nan 0.000 0.476 112 P HA 0.050 nan 4.420 nan 0.000 0.265 112 P C 0.742 177.662 177.300 -0.634 0.000 1.222 112 P CA 0.392 63.213 63.100 -0.465 0.000 0.767 112 P CB 0.644 32.111 31.700 -0.387 0.000 0.801 113 L N 2.993 124.106 121.223 -0.183 0.000 2.362 113 L HA -0.175 4.165 4.340 0.000 0.000 0.219 113 L C 2.274 179.276 176.870 0.220 0.000 1.134 113 L CA 1.001 55.929 54.840 0.146 0.000 0.807 113 L CB -0.598 41.634 42.059 0.288 0.000 0.927 113 L HN 0.479 nan 8.230 nan 0.000 0.447 114 Q N -0.817 118.995 119.800 0.020 0.000 2.541 114 Q HA -0.151 4.189 4.340 0.000 0.000 0.215 114 Q C 1.022 177.031 176.000 0.014 0.000 0.977 114 Q CA 0.708 56.556 55.803 0.076 0.000 0.934 114 Q CB -0.406 28.332 28.738 0.001 0.000 0.988 114 Q HN 0.536 nan 8.270 nan 0.000 0.521 115 N N 0.003 118.592 118.700 -0.185 0.000 2.396 115 N HA 0.016 4.757 4.740 0.000 0.000 0.180 115 N C -0.382 174.970 175.510 -0.263 0.000 1.028 115 N CA 0.601 53.458 53.050 -0.321 0.000 0.893 115 N CB 0.123 38.231 38.487 -0.631 0.000 0.967 115 N HN 0.150 nan 8.380 nan 0.000 0.440 116 F N 0.480 120.564 119.950 0.224 0.000 2.450 116 F HA 0.301 4.828 4.527 0.000 0.000 0.328 116 F C 1.129 177.064 175.800 0.225 0.000 1.068 116 F CA -1.021 57.052 58.000 0.121 0.000 1.007 116 F CB 0.744 39.750 39.000 0.009 0.000 1.251 116 F HN -0.005 nan 8.300 nan 0.000 0.492 117 H N -1.334 117.920 119.070 0.307 0.000 2.771 117 H HA 0.399 4.955 4.556 0.000 0.000 0.367 117 H C -0.633 174.764 175.328 0.116 0.000 1.172 117 H CA -0.840 55.383 56.048 0.291 0.000 1.186 117 H CB 1.058 30.965 29.762 0.242 0.000 1.790 117 H HN 0.486 nan 8.280 nan 0.000 0.556 118 D N -0.027 120.606 120.400 0.389 0.000 2.182 118 D HA -0.162 4.478 4.640 0.000 0.000 0.201 118 D C 1.763 178.073 176.300 0.017 0.000 0.986 118 D CA 1.259 55.368 54.000 0.183 0.000 0.847 118 D CB -0.098 40.873 40.800 0.285 0.000 0.942 118 D HN 0.558 nan 8.370 nan 0.000 0.467 119 H N 0.650 119.827 119.070 0.179 0.000 2.267 119 H HA -0.107 4.449 4.556 0.000 0.000 0.297 119 H C 2.151 177.486 175.328 0.012 0.000 1.080 119 H CA 1.458 57.590 56.048 0.139 0.000 1.278 119 H CB -0.141 29.785 29.762 0.273 0.000 1.365 119 H HN 0.303 nan 8.280 nan 0.000 0.489 120 Q N -0.109 119.685 119.800 -0.010 0.000 2.096 120 Q HA -0.169 4.172 4.340 0.000 0.000 0.208 120 Q C 2.435 178.351 176.000 -0.140 0.000 0.993 120 Q CA 1.508 57.226 55.803 -0.142 0.000 0.862 120 Q CB 0.017 28.544 28.738 -0.352 0.000 0.915 120 Q HN 0.394 nan 8.270 nan 0.000 0.416 121 I N 0.464 120.849 120.570 -0.307 0.000 2.202 121 I HA -0.210 3.960 4.170 0.000 0.000 0.242 121 I C 2.334 178.313 176.117 -0.231 0.000 1.091 121 I CA 1.269 62.358 61.300 -0.351 0.000 1.368 121 I CB -1.155 36.350 38.000 -0.825 0.000 1.058 121 I HN 0.243 nan 8.210 nan 0.000 0.410 122 E N 0.933 121.026 120.200 -0.179 0.000 2.058 122 E HA -0.283 4.067 4.350 0.000 0.000 0.194 122 E C 2.360 178.927 176.600 -0.055 0.000 0.997 122 E CA 1.706 58.029 56.400 -0.128 0.000 0.801 122 E CB -0.594 29.052 29.700 -0.089 0.000 0.746 122 E HN 0.499 nan 8.360 nan 0.000 0.450 123 H N -0.068 118.967 119.070 -0.058 0.000 2.289 123 H HA -0.171 4.385 4.556 0.000 0.000 0.296 123 H C 2.101 177.430 175.328 0.001 0.000 1.091 123 H CA 2.208 58.246 56.048 -0.017 0.000 1.274 123 H CB -0.185 29.578 29.762 0.003 0.000 1.364 123 H HN 0.253 nan 8.280 nan 0.000 0.490 124 M N 0.556 120.112 119.600 -0.073 0.000 2.082 124 M HA -0.205 4.275 4.480 0.000 0.000 0.258 124 M C 2.451 178.805 176.300 0.090 0.000 1.069 124 M CA 1.828 57.140 55.300 0.020 0.000 1.102 124 M CB -0.220 32.518 32.600 0.231 0.000 1.336 124 M HN 0.245 nan 8.290 nan 0.000 0.404 125 K N -0.277 120.076 120.400 -0.079 0.000 2.148 125 K HA -0.140 4.180 4.320 0.000 0.000 0.204 125 K C 2.090 178.625 176.600 -0.108 0.000 1.050 125 K CA 0.902 57.066 56.287 -0.205 0.000 0.942 125 K CB -0.167 32.035 32.500 -0.497 0.000 0.724 125 K HN 0.345 nan 8.250 nan 0.000 0.446 126 Q N 0.541 120.261 119.800 -0.133 0.000 2.119 126 Q HA -0.087 4.254 4.340 0.000 0.000 0.201 126 Q C 2.317 178.241 176.000 -0.126 0.000 0.972 126 Q CA 1.047 56.780 55.803 -0.117 0.000 0.847 126 Q CB -0.385 28.290 28.738 -0.105 0.000 0.903 126 Q HN 0.147 nan 8.270 nan 0.000 0.433 127 V N 1.482 121.288 119.914 -0.181 0.000 2.358 127 V HA -0.209 3.911 4.120 0.000 0.000 0.246 127 V C 2.258 178.350 176.094 -0.004 0.000 1.047 127 V CA 1.404 63.633 62.300 -0.119 0.000 1.035 127 V CB -0.386 31.375 31.823 -0.105 0.000 0.658 127 V HN 0.220 nan 8.190 nan 0.000 0.452 128 K N 0.803 121.232 120.400 0.050 0.000 2.044 128 K HA -0.160 4.160 4.320 0.000 0.000 0.210 128 K C 2.276 178.911 176.600 0.060 0.000 1.049 128 K CA 1.782 58.130 56.287 0.102 0.000 0.927 128 K CB -1.071 31.549 32.500 0.201 0.000 0.713 128 K HN 0.478 nan 8.250 nan 0.000 0.443 129 A N 1.405 124.238 122.820 0.021 0.000 2.024 129 A HA -0.168 4.153 4.320 0.000 0.000 0.220 129 A C 1.731 179.313 177.584 -0.004 0.000 1.164 129 A CA 1.328 53.367 52.037 0.003 0.000 0.643 129 A CB -0.184 18.803 19.000 -0.021 0.000 0.806 129 A HN 0.267 nan 8.150 nan 0.000 0.451 130 Q N -0.981 118.809 119.800 -0.017 0.000 2.280 130 Q HA 0.084 4.425 4.340 0.000 0.000 0.202 130 Q C -0.255 175.747 176.000 0.004 0.000 0.903 130 Q CA 0.671 56.459 55.803 -0.025 0.000 0.948 130 Q CB 0.017 28.711 28.738 -0.074 0.000 1.058 130 Q HN 0.705 nan 8.270 nan 0.000 0.493 131 D N -0.543 119.877 120.400 0.033 0.000 2.907 131 D HA -0.128 4.512 4.640 0.000 0.000 0.226 131 D C 0.097 176.441 176.300 0.073 0.000 1.141 131 D CA 0.954 54.986 54.000 0.054 0.000 0.779 131 D CB -0.931 39.893 40.800 0.040 0.000 1.095 131 D HN 0.402 nan 8.370 nan 0.000 0.430 132 G N 0.020 108.879 108.800 0.098 0.000 2.476 132 G HA2 0.530 4.490 3.960 0.000 0.000 0.269 132 G HA3 0.530 4.490 3.960 0.000 0.000 0.269 132 G C 0.413 175.379 174.900 0.110 0.000 1.195 132 G CA -0.708 44.500 45.100 0.180 0.000 0.843 132 G HN 0.375 nan 8.290 nan 0.000 0.545 133 I N 0.762 121.370 120.570 0.064 0.000 2.308 133 I HA 0.225 4.395 4.170 0.000 0.000 0.293 133 I C -0.021 176.193 176.117 0.162 0.000 1.078 133 I CA -0.046 61.221 61.300 -0.055 0.000 1.292 133 I CB 0.572 38.418 38.000 -0.258 0.000 1.423 133 I HN 0.232 nan 8.210 nan 0.000 0.493 134 C N 8.423 127.854 119.300 0.219 0.000 2.535 134 C HA 0.843 5.303 4.460 0.000 0.000 0.319 134 C C -0.639 174.427 174.990 0.125 0.000 1.171 134 C CA -0.472 58.605 59.018 0.098 0.000 1.394 134 C CB 0.621 28.397 27.740 0.060 0.000 1.990 134 C HN 0.752 nan 8.230 nan 0.000 0.466 135 F N 3.756 123.604 119.950 -0.171 0.000 2.926 135 F HA 0.729 5.256 4.527 0.000 0.000 0.321 135 F C -0.988 174.631 175.800 -0.301 0.000 1.168 135 F CA -0.903 56.882 58.000 -0.359 0.000 0.890 135 F CB 0.578 39.088 39.000 -0.815 0.000 1.357 135 F HN 0.587 nan 8.300 nan 0.000 0.468 136 V N -0.184 119.649 119.914 -0.135 0.000 2.864 136 V HA 0.769 4.889 4.120 0.000 0.000 0.314 136 V C -0.909 175.186 176.094 0.002 0.000 1.073 136 V CA -1.064 61.187 62.300 -0.082 0.000 0.956 136 V CB 1.919 33.701 31.823 -0.068 0.000 1.023 136 V HN 0.851 nan 8.190 nan 0.000 0.435 137 I N 3.723 124.305 120.570 0.021 0.000 2.362 137 I HA 0.501 4.671 4.170 0.000 0.000 0.289 137 I C -0.726 175.399 176.117 0.013 0.000 0.994 137 I CA -0.343 60.952 61.300 -0.009 0.000 1.158 137 I CB 1.614 39.543 38.000 -0.118 0.000 1.315 137 I HN 0.524 nan 8.210 nan 0.000 0.451 138 I N 5.150 125.714 120.570 -0.009 0.000 2.355 138 I HA 0.174 4.344 4.170 0.000 0.000 0.288 138 I C 0.262 176.357 176.117 -0.037 0.000 0.999 138 I CA -0.255 60.968 61.300 -0.128 0.000 1.163 138 I CB 1.834 39.590 38.000 -0.406 0.000 1.316 138 I HN 0.466 nan 8.210 nan 0.000 0.454 139 S N 5.852 121.516 115.700 -0.059 0.000 2.411 139 S HA 0.797 5.267 4.470 0.000 0.000 0.294 139 S C -0.387 174.139 174.600 -0.123 0.000 1.115 139 S CA -0.282 57.883 58.200 -0.058 0.000 1.071 139 S CB 0.155 63.333 63.200 -0.037 0.000 0.967 139 S HN 0.724 nan 8.310 nan 0.000 0.488 140 A N 3.803 126.512 122.820 -0.184 0.000 2.589 140 A HA 0.687 5.007 4.320 0.000 0.000 0.296 140 A C -0.331 177.032 177.584 -0.369 0.000 1.062 140 A CA -0.832 50.873 52.037 -0.553 0.000 0.686 140 A CB 0.191 18.495 19.000 -1.161 0.000 1.282 140 A HN 1.296 nan 8.150 nan 0.000 0.404 141 F N 0.954 120.987 119.950 0.140 0.000 3.074 141 F HA -0.263 4.265 4.527 0.000 0.000 0.287 141 F C 0.512 176.364 175.800 0.087 0.000 0.932 141 F CA 0.890 58.964 58.000 0.123 0.000 0.995 141 F CB -1.810 37.291 39.000 0.167 0.000 0.966 141 F HN 0.794 nan 8.300 nan 0.000 0.721 142 D N -1.913 118.565 120.400 0.131 0.000 3.070 142 D HA -0.218 4.422 4.640 0.000 0.000 0.220 142 D C 0.520 176.825 176.300 0.008 0.000 1.176 142 D CA 1.556 55.592 54.000 0.060 0.000 0.924 142 D CB -0.429 40.412 40.800 0.069 0.000 1.124 142 D HN 0.623 nan 8.370 nan 0.000 0.411 143 Q N -0.574 119.214 119.800 -0.021 0.000 2.418 143 Q HA 0.695 5.035 4.340 0.000 0.000 0.276 143 Q C -0.008 175.832 176.000 -0.267 0.000 1.081 143 Q CA -0.860 54.812 55.803 -0.218 0.000 0.864 143 Q CB 2.664 31.111 28.738 -0.485 0.000 1.384 143 Q HN -0.015 nan 8.270 nan 0.000 0.467 144 V N 1.280 120.980 119.914 -0.356 0.000 2.531 144 V HA 0.425 4.545 4.120 0.000 0.000 0.301 144 V C -1.374 174.558 176.094 -0.269 0.000 1.034 144 V CA -0.760 61.412 62.300 -0.213 0.000 0.865 144 V CB 0.941 32.709 31.823 -0.093 0.000 0.995 144 V HN 0.584 nan 8.190 nan 0.000 0.424 145 Y N 3.284 123.602 120.300 0.030 0.000 2.429 145 Y HA 0.576 5.126 4.550 0.000 0.000 0.342 145 Y C -0.419 175.558 175.900 0.129 0.000 1.004 145 Y CA -0.933 57.221 58.100 0.090 0.000 1.075 145 Y CB 2.074 40.575 38.460 0.068 0.000 1.214 145 Y HN 0.651 nan 8.280 nan 0.000 0.455 146 F N 4.993 125.064 119.950 0.202 0.000 2.334 146 F HA 0.519 5.046 4.527 0.000 0.000 0.367 146 F C -1.340 174.573 175.800 0.189 0.000 1.115 146 F CA -0.921 57.135 58.000 0.093 0.000 1.116 146 F CB 0.392 39.347 39.000 -0.074 0.000 1.230 146 F HN 0.386 nan 8.300 nan 0.000 0.484 147 L N 6.383 127.681 121.223 0.126 0.000 2.294 147 L HA 0.410 4.750 4.340 0.000 0.000 0.283 147 L C -0.316 176.589 176.870 0.059 0.000 1.015 147 L CA -0.457 54.482 54.840 0.164 0.000 0.831 147 L CB 0.756 42.883 42.059 0.113 0.000 1.217 147 L HN 0.564 nan 8.230 nan 0.000 0.420 148 E N 3.166 123.481 120.200 0.192 0.000 2.481 148 E HA 0.121 4.471 4.350 0.000 0.000 0.263 148 E C 1.070 177.627 176.600 -0.072 0.000 0.992 148 E CA 0.978 57.466 56.400 0.146 0.000 0.938 148 E CB 1.371 31.210 29.700 0.231 0.000 0.933 148 E HN 0.725 nan 8.360 nan 0.000 0.453 149 A N 4.416 127.125 122.820 -0.186 0.000 1.908 149 A HA -0.255 4.065 4.320 0.000 0.000 0.218 149 A C 1.663 178.557 177.584 -1.150 0.000 1.181 149 A CA 1.993 53.630 52.037 -0.667 0.000 0.627 149 A CB -0.678 17.999 19.000 -0.539 0.000 0.818 149 A HN 0.772 nan 8.150 nan 0.000 0.445 150 D N -0.042 120.043 120.400 -0.525 0.000 2.160 150 D HA -0.180 4.460 4.640 0.000 0.000 0.189 150 D C 1.939 178.151 176.300 -0.148 0.000 1.003 150 D CA 1.593 55.472 54.000 -0.200 0.000 0.846 150 D CB -0.151 40.645 40.800 -0.007 0.000 0.949 150 D HN 0.211 nan 8.370 nan 0.000 0.446 151 K N 0.086 120.420 120.400 -0.109 0.000 2.103 151 K HA -0.117 4.203 4.320 0.000 0.000 0.207 151 K C 2.134 178.736 176.600 0.003 0.000 1.048 151 K CA 0.279 56.527 56.287 -0.065 0.000 0.930 151 K CB -0.794 31.725 32.500 0.033 0.000 0.716 151 K HN 0.195 nan 8.250 nan 0.000 0.444 152 L N 0.474 121.685 121.223 -0.021 0.000 2.083 152 L HA -0.108 4.232 4.340 0.000 0.000 0.209 152 L C 1.979 179.004 176.870 0.259 0.000 1.083 152 L CA 1.502 56.419 54.840 0.129 0.000 0.752 152 L CB -0.491 41.492 42.059 -0.127 0.000 0.899 152 L HN -0.059 nan 8.230 nan 0.000 0.433 153 F N -1.252 118.780 119.950 0.137 0.000 2.134 153 F HA -0.216 4.311 4.527 0.000 0.000 0.299 153 F C 2.497 178.407 175.800 0.183 0.000 1.097 153 F CA 1.188 59.278 58.000 0.149 0.000 1.264 153 F CB -1.725 37.325 39.000 0.083 0.000 1.001 153 F HN 0.198 nan 8.300 nan 0.000 0.479 154 Y N 0.224 120.603 120.300 0.132 0.000 2.081 154 Y HA -0.324 4.226 4.550 0.000 0.000 0.280 154 Y C 2.242 178.137 175.900 -0.009 0.000 1.163 154 Y CA 1.662 59.730 58.100 -0.053 0.000 1.135 154 Y CB -0.987 37.288 38.460 -0.309 0.000 0.970 154 Y HN -0.048 nan 8.280 nan 0.000 0.498 155 F N -1.118 118.905 119.950 0.122 0.000 2.234 155 F HA -0.213 4.314 4.527 0.000 0.000 0.299 155 F C 2.506 178.363 175.800 0.096 0.000 1.087 155 F CA 1.300 59.315 58.000 0.025 0.000 1.340 155 F CB -1.232 37.898 39.000 0.216 0.000 1.031 155 F HN 0.328 nan 8.300 nan 0.000 0.500 156 W N 1.500 122.932 121.300 0.221 0.000 2.407 156 W HA -0.176 4.484 4.660 0.000 0.000 0.305 156 W C 1.566 178.134 176.519 0.081 0.000 1.196 156 W CA 1.638 59.089 57.345 0.177 0.000 1.311 156 W CB -0.303 29.285 29.460 0.214 0.000 1.135 156 W HN 0.014 nan 8.180 nan 0.000 0.514 157 D N 0.276 120.802 120.400 0.211 0.000 2.092 157 D HA -0.237 4.403 4.640 0.000 0.000 0.193 157 D C 2.092 178.345 176.300 -0.078 0.000 0.994 157 D CA 2.247 56.283 54.000 0.061 0.000 0.828 157 D CB -0.611 40.238 40.800 0.082 0.000 0.963 157 D HN 0.356 nan 8.370 nan 0.000 0.450 158 R N 1.051 121.460 120.500 -0.151 0.000 2.357 158 R HA 0.041 4.381 4.340 0.000 0.000 0.202 158 R C 1.731 177.954 176.300 -0.129 0.000 1.047 158 R CA 0.698 56.698 56.100 -0.167 0.000 1.034 158 R CB -0.135 29.994 30.300 -0.286 0.000 0.875 158 R HN 0.058 nan 8.270 nan 0.000 0.473 159 K N 1.178 121.479 120.400 -0.164 0.000 2.063 159 K HA -0.124 4.196 4.320 0.000 0.000 0.208 159 K C 0.650 177.156 176.600 -0.156 0.000 1.048 159 K CA 1.525 57.696 56.287 -0.194 0.000 0.928 159 K CB 0.236 32.501 32.500 -0.392 0.000 0.713 159 K HN 0.208 nan 8.250 nan 0.000 0.442 160 E N 0.304 120.416 120.200 -0.147 0.000 2.609 160 E HA 0.026 4.376 4.350 0.000 0.000 0.208 160 E C -0.658 175.900 176.600 -0.069 0.000 1.013 160 E CA 0.118 56.454 56.400 -0.106 0.000 1.093 160 E CB 0.887 30.521 29.700 -0.110 0.000 1.129 160 E HN 0.389 nan 8.360 nan 0.000 0.450 161 K N 0.263 120.626 120.400 -0.061 0.000 3.307 161 K HA 0.137 4.457 4.320 0.000 0.000 0.188 161 K C 0.091 176.674 176.600 -0.029 0.000 1.063 161 K CA -0.431 55.832 56.287 -0.041 0.000 0.949 161 K CB 0.140 32.617 32.500 -0.039 0.000 0.707 161 K HN -0.106 nan 8.250 nan 0.000 0.441 162 N N 0.090 118.775 118.700 -0.026 0.000 2.818 162 N HA 0.126 4.867 4.740 0.000 0.000 0.312 162 N C 0.934 176.421 175.510 -0.038 0.000 1.368 162 N CA -0.086 52.947 53.050 -0.029 0.000 0.817 162 N CB -0.439 38.037 38.487 -0.019 0.000 1.116 162 N HN 0.122 nan 8.380 nan 0.000 0.519 163 G N -0.367 108.413 108.800 -0.033 0.000 3.318 163 G HA2 -0.053 3.907 3.960 0.000 0.000 0.230 163 G HA3 -0.053 3.907 3.960 0.000 0.000 0.230 163 G C 0.146 175.024 174.900 -0.036 0.000 1.317 163 G CA -0.364 44.712 45.100 -0.040 0.000 1.197 163 G HN 0.335 nan 8.290 nan 0.000 0.514 164 R N 0.783 121.264 120.500 -0.031 0.000 2.853 164 R HA 0.096 4.436 4.340 0.000 0.000 0.238 164 R C 0.544 176.827 176.300 -0.028 0.000 1.538 164 R CA 0.125 56.215 56.100 -0.016 0.000 1.166 164 R CB 0.219 30.525 30.300 0.009 0.000 1.201 164 R HN 0.278 nan 8.270 nan 0.000 0.606 165 K N 0.178 120.556 120.400 -0.037 0.000 2.387 165 K HA 0.120 4.441 4.320 0.000 0.000 0.198 165 K C 0.008 176.588 176.600 -0.033 0.000 1.022 165 K CA 0.189 56.442 56.287 -0.056 0.000 1.128 165 K CB 0.804 33.264 32.500 -0.068 0.000 0.853 165 K HN 0.149 nan 8.250 nan 0.000 0.523 166 S N 0.487 116.182 115.700 -0.009 0.000 2.569 166 S HA 0.498 4.968 4.470 0.000 0.000 0.280 166 S C -0.664 173.937 174.600 0.002 0.000 1.111 166 S CA -0.771 57.432 58.200 0.005 0.000 0.887 166 S CB 1.656 64.857 63.200 0.002 0.000 1.095 166 S HN 0.066 nan 8.310 nan 0.000 0.476 167 I N 2.621 123.206 120.570 0.025 0.000 2.321 167 I HA 0.383 4.553 4.170 0.000 0.000 0.291 167 I C 0.411 176.518 176.117 -0.016 0.000 0.998 167 I CA -0.563 60.636 61.300 -0.168 0.000 1.227 167 I CB 0.859 38.656 38.000 -0.338 0.000 1.368 167 I HN 0.369 nan 8.210 nan 0.000 0.466 168 R N 4.452 124.904 120.500 -0.079 0.000 2.641 168 R HA 0.112 4.452 4.340 0.000 0.000 0.269 168 R C 1.316 177.519 176.300 -0.162 0.000 1.074 168 R CA -0.523 55.531 56.100 -0.077 0.000 1.133 168 R CB 0.903 31.155 30.300 -0.080 0.000 1.029 168 R HN 0.553 nan 8.270 nan 0.000 0.488 169 K N 1.776 121.917 120.400 -0.431 0.000 2.032 169 K HA -0.293 4.027 4.320 0.000 0.000 0.218 169 K C 1.264 177.664 176.600 -0.332 0.000 1.054 169 K CA 2.595 58.412 56.287 -0.784 0.000 0.941 169 K CB -0.197 31.638 32.500 -1.109 0.000 0.720 169 K HN 0.756 nan 8.250 nan 0.000 0.449 170 D N -0.214 120.054 120.400 -0.220 0.000 2.178 170 D HA -0.188 4.452 4.640 0.000 0.000 0.201 170 D C 1.508 177.767 176.300 -0.068 0.000 0.980 170 D CA 1.472 55.404 54.000 -0.114 0.000 0.842 170 D CB -0.356 40.399 40.800 -0.075 0.000 0.948 170 D HN 0.498 nan 8.370 nan 0.000 0.472 171 E N -0.776 119.387 120.200 -0.062 0.000 2.072 171 E HA -0.082 4.268 4.350 0.000 0.000 0.191 171 E C 1.881 178.471 176.600 -0.017 0.000 0.985 171 E CA 0.408 56.816 56.400 0.012 0.000 0.801 171 E CB -0.089 29.601 29.700 -0.017 0.000 0.750 171 E HN 0.167 nan 8.360 nan 0.000 0.452 172 L N 1.383 122.518 121.223 -0.147 0.000 2.027 172 L HA -0.143 4.197 4.340 0.000 0.000 0.206 172 L C 1.754 178.434 176.870 -0.317 0.000 1.074 172 L CA 1.788 56.471 54.840 -0.261 0.000 0.745 172 L CB -0.238 41.610 42.059 -0.351 0.000 0.898 172 L HN 0.043 nan 8.230 nan 0.000 0.433 173 E N -0.838 119.226 120.200 -0.227 0.000 2.160 173 E HA -0.258 4.092 4.350 0.000 0.000 0.195 173 E C 2.015 178.595 176.600 -0.034 0.000 0.991 173 E CA 1.212 57.577 56.400 -0.058 0.000 0.810 173 E CB -0.057 29.653 29.700 0.016 0.000 0.742 173 E HN 0.557 nan 8.360 nan 0.000 0.466 174 E N -0.240 119.937 120.200 -0.038 0.000 2.158 174 E HA -0.108 4.242 4.350 0.000 0.000 0.191 174 E C 1.748 178.325 176.600 -0.039 0.000 0.982 174 E CA 1.533 57.918 56.400 -0.025 0.000 0.823 174 E CB 0.290 29.996 29.700 0.010 0.000 0.766 174 E HN 0.321 nan 8.360 nan 0.000 0.468 175 T N -2.985 111.569 114.554 -0.000 0.000 2.971 175 T HA 0.460 4.810 4.350 0.000 0.000 0.252 175 T C 0.389 175.095 174.700 0.010 0.000 1.022 175 T CA 0.016 62.131 62.100 0.025 0.000 0.980 175 T CB 0.805 69.787 68.868 0.189 0.000 1.044 175 T HN 0.103 nan 8.240 nan 0.000 0.501 176 A N 0.511 123.333 122.820 0.003 0.000 2.299 176 A HA 0.759 5.079 4.320 0.000 0.000 0.332 176 A C -1.430 176.228 177.584 0.123 0.000 1.131 176 A CA -1.014 51.110 52.037 0.145 0.000 0.844 176 A CB 0.781 19.874 19.000 0.156 0.000 1.251 176 A HN 0.439 nan 8.150 nan 0.000 0.486 177 Y N 0.632 121.090 120.300 0.263 0.000 2.328 177 Y HA 0.407 4.957 4.550 0.000 0.000 0.337 177 Y C -2.142 173.869 175.900 0.184 0.000 1.008 177 Y CA -2.200 55.999 58.100 0.165 0.000 1.129 177 Y CB 1.322 39.787 38.460 0.009 0.000 1.185 177 Y HN 0.428 nan 8.280 nan 0.000 0.476 178 P HA 0.072 nan 4.420 nan 0.000 0.267 178 P C -0.441 176.866 177.300 0.012 0.000 1.209 178 P CA 0.309 63.405 63.100 -0.007 0.000 0.763 178 P CB 0.477 32.151 31.700 -0.043 0.000 0.816 179 I N 1.615 122.169 120.570 -0.027 0.000 2.472 179 I HA 0.092 4.262 4.170 0.000 0.000 0.290 179 I C 0.749 176.840 176.117 -0.043 0.000 1.016 179 I CA -0.190 61.106 61.300 -0.007 0.000 1.348 179 I CB 0.656 38.680 38.000 0.040 0.000 1.417 179 I HN 0.222 nan 8.210 nan 0.000 0.521 180 S N 6.672 122.349 115.700 -0.038 0.000 2.481 180 S HA 0.370 4.840 4.470 0.000 0.000 0.276 180 S C -0.121 174.449 174.600 -0.051 0.000 1.247 180 S CA -0.519 57.654 58.200 -0.045 0.000 1.053 180 S CB 0.127 63.301 63.200 -0.044 0.000 0.925 180 S HN 0.282 nan 8.310 nan 0.000 0.491 181 L N 3.072 124.263 121.223 -0.053 0.000 2.325 181 L HA 0.818 5.158 4.340 0.000 0.000 0.279 181 L C 0.825 177.661 176.870 -0.057 0.000 1.054 181 L CA -0.470 54.334 54.840 -0.059 0.000 0.804 181 L CB 1.366 43.392 42.059 -0.055 0.000 1.200 181 L HN 0.766 nan 8.230 nan 0.000 0.436 182 G N -0.227 108.527 108.800 -0.076 0.000 2.663 182 G HA2 0.203 4.163 3.960 0.000 0.000 0.299 182 G HA3 0.203 4.163 3.960 0.000 0.000 0.299 182 G C -0.772 174.090 174.900 -0.064 0.000 1.372 182 G CA -0.331 44.734 45.100 -0.058 0.000 0.781 182 G HN 0.473 nan 8.290 nan 0.000 0.491 183 Y N 0.172 120.390 120.300 -0.136 0.000 2.176 183 Y HA 0.462 5.012 4.550 0.000 0.000 0.291 183 Y C 1.143 176.916 175.900 -0.212 0.000 1.122 183 Y CA 1.808 59.826 58.100 -0.136 0.000 1.128 183 Y CB 0.223 38.623 38.460 -0.101 0.000 1.005 183 Y HN 0.783 nan 8.280 nan 0.000 0.509 184 A N 1.568 124.220 122.820 -0.280 0.000 2.547 184 A HA 0.451 4.772 4.320 0.000 0.000 0.279 184 A C -2.845 174.170 177.584 -0.949 0.000 1.088 184 A CA -1.232 50.407 52.037 -0.664 0.000 0.796 184 A CB 0.355 19.094 19.000 -0.435 0.000 1.308 184 A HN 0.171 nan 8.150 nan 0.000 0.415 185 P HA 0.325 nan 4.420 nan 0.000 0.277 185 P C 0.546 177.562 177.300 -0.472 0.000 1.240 185 P CA -0.427 62.132 63.100 -0.902 0.000 0.798 185 P CB 1.177 32.370 31.700 -0.846 0.000 0.979 186 R N 0.970 121.247 120.500 -0.371 0.000 2.070 186 R HA 0.039 4.379 4.340 0.000 0.000 0.233 186 R C 0.610 176.822 176.300 -0.146 0.000 1.137 186 R CA 1.230 57.193 56.100 -0.229 0.000 0.945 186 R CB -0.302 29.887 30.300 -0.185 0.000 0.845 186 R HN 0.488 nan 8.270 nan 0.000 0.430 187 I N 1.400 121.904 120.570 -0.110 0.000 2.464 187 I HA 0.056 4.227 4.170 0.000 0.000 0.277 187 I C -0.750 175.383 176.117 0.027 0.000 1.040 187 I CA -0.460 60.834 61.300 -0.011 0.000 1.153 187 I CB 1.600 39.632 38.000 0.053 0.000 1.274 187 I HN -0.099 nan 8.210 nan 0.000 0.469 188 D N 5.356 125.747 120.400 -0.016 0.000 2.713 188 D HA -0.006 4.634 4.640 0.000 0.000 0.229 188 D C 1.079 177.374 176.300 -0.008 0.000 1.136 188 D CA -0.119 53.872 54.000 -0.016 0.000 1.010 188 D CB 0.188 40.958 40.800 -0.049 0.000 1.084 188 D HN 0.503 nan 8.370 nan 0.000 0.495 189 Y N -0.113 120.212 120.300 0.040 0.000 2.373 189 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 189 Y C 1.752 177.546 175.900 -0.177 0.000 1.129 189 Y CA 0.179 58.247 58.100 -0.054 0.000 1.226 189 Y CB -0.362 38.075 38.460 -0.039 0.000 1.000 189 Y HN 0.072 nan 8.280 nan 0.000 0.549 190 I N 0.984 121.143 120.570 -0.685 0.000 2.264 190 I HA -0.307 3.863 4.170 0.000 0.000 0.248 190 I C 2.711 178.548 176.117 -0.467 0.000 1.111 190 I CA 1.991 62.830 61.300 -0.768 0.000 1.382 190 I CB -1.252 35.984 38.000 -1.273 0.000 1.060 190 I HN 0.533 nan 8.210 nan 0.000 0.418 191 S N 0.883 116.404 115.700 -0.297 0.000 2.423 191 S HA -0.107 4.364 4.470 0.000 0.000 0.231 191 S C 1.959 176.418 174.600 -0.234 0.000 1.014 191 S CA 0.717 58.796 58.200 -0.202 0.000 0.965 191 S CB -0.024 63.102 63.200 -0.123 0.000 0.785 191 S HN 0.263 nan 8.310 nan 0.000 0.495 192 I N 1.567 121.940 120.570 -0.329 0.000 2.353 192 I HA -0.049 4.122 4.170 0.000 0.000 0.248 192 I C 2.289 178.053 176.117 -0.589 0.000 1.119 192 I CA 0.903 61.857 61.300 -0.576 0.000 1.417 192 I CB -1.259 36.179 38.000 -0.938 0.000 1.078 192 I HN 0.372 nan 8.210 nan 0.000 0.421 193 I N 0.783 121.128 120.570 -0.375 0.000 2.179 193 I HA -0.296 3.875 4.170 0.000 0.000 0.242 193 I C 2.614 178.873 176.117 0.236 0.000 1.088 193 I CA 1.341 62.642 61.300 0.000 0.000 1.357 193 I CB -0.328 37.705 38.000 0.056 0.000 1.051 193 I HN 0.165 nan 8.210 nan 0.000 0.409 194 E N 1.198 121.459 120.200 0.103 0.000 2.070 194 E HA -0.323 4.027 4.350 0.000 0.000 0.197 194 E C 2.123 178.815 176.600 0.152 0.000 1.004 194 E CA 1.929 58.467 56.400 0.228 0.000 0.805 194 E CB -0.299 29.433 29.700 0.055 0.000 0.744 194 E HN 0.489 nan 8.360 nan 0.000 0.451 195 Q N -0.257 119.520 119.800 -0.039 0.000 2.050 195 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 195 Q C 2.232 178.131 176.000 -0.169 0.000 0.980 195 Q CA 1.751 57.487 55.803 -0.112 0.000 0.840 195 Q CB -0.167 28.451 28.738 -0.200 0.000 0.898 195 Q HN 0.429 nan 8.270 nan 0.000 0.424 196 L N -1.061 119.989 121.223 -0.289 0.000 2.240 196 L HA -0.058 4.282 4.340 0.000 0.000 0.211 196 L C 1.171 177.689 176.870 -0.586 0.000 1.106 196 L CA 0.679 55.211 54.840 -0.513 0.000 0.793 196 L CB 0.066 41.647 42.059 -0.796 0.000 0.927 196 L HN 0.282 nan 8.230 nan 0.000 0.446 197 Y N -3.261 116.983 120.300 -0.093 0.000 2.452 197 Y HA 0.192 4.742 4.550 0.000 0.000 0.262 197 Y C 0.907 176.519 175.900 -0.481 0.000 1.089 197 Y CA -0.315 57.635 58.100 -0.250 0.000 1.262 197 Y CB 0.543 38.850 38.460 -0.255 0.000 1.236 197 Y HN -0.083 nan 8.280 nan 0.000 0.512 198 F N 0.362 120.384 119.950 0.120 0.000 2.805 198 F HA 0.601 5.129 4.527 0.000 0.000 0.317 198 F C 1.009 176.821 175.800 0.021 0.000 1.146 198 F CA 0.150 58.195 58.000 0.074 0.000 1.265 198 F CB -0.151 38.905 39.000 0.094 0.000 0.992 198 F HN 0.045 nan 8.300 nan 0.000 0.511 199 S N 0.000 115.743 115.700 0.071 0.000 2.498 199 S HA 0.000 4.470 4.470 0.000 0.000 0.327 199 S CA 0.000 58.213 58.200 0.022 0.000 1.107 199 S CB 0.000 63.218 63.200 0.030 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517