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 1sui_1_B DATA FIRST_RESID 21 DATA SEQUENCE KSLLQSDALY QYILETSVFP REHEAMKELR EVTAKHPWNI MTTSADEGQF DATA SEQUENCE LSMLLKLINA KNTMEIGVYT GYSLLATALA IPEDGKILAM DINKENYELG DATA SEQUENCE LPVIKKAGVD HKIDFREGPA LPVLDEMIKD EKNHGSYDFI FVDADKDNYL DATA SEQUENCE NYHKRLIDLV KVGGVIGYDN TLWNGSVVAP PDAPLRKYVR YYRDFVLELN DATA SEQUENCE KALAVDPRIE ICMLPVGDGI TICRRIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.476 176.600 -0.207 0.000 0.988 21 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 21 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 22 S N 2.986 118.545 115.700 -0.235 0.000 2.795 22 S HA 0.509 4.991 4.470 0.020 0.000 0.308 22 S C 0.725 175.248 174.600 -0.128 0.000 1.098 22 S CA -1.024 57.001 58.200 -0.293 0.000 0.934 22 S CB 0.746 63.621 63.200 -0.541 0.000 1.300 22 S HN 0.562 nan 8.310 nan 0.000 0.566 23 L N 0.242 121.424 121.223 -0.068 0.000 2.592 23 L HA 0.333 4.684 4.340 0.020 0.000 0.227 23 L C 0.034 176.912 176.870 0.013 0.000 1.127 23 L CA 0.059 54.890 54.840 -0.016 0.000 0.884 23 L CB -0.570 41.494 42.059 0.010 0.000 1.065 23 L HN 0.413 nan 8.230 nan 0.000 0.457 24 L N -0.803 120.440 121.223 0.034 0.000 2.488 24 L HA 0.126 4.478 4.340 0.020 0.000 0.249 24 L C 1.544 178.434 176.870 0.033 0.000 1.151 24 L CA -0.386 54.488 54.840 0.056 0.000 0.806 24 L CB 0.368 42.496 42.059 0.115 0.000 1.261 24 L HN 0.085 nan 8.230 nan 0.000 0.484 25 Q N 0.148 119.968 119.800 0.033 0.000 2.226 25 Q HA -0.041 4.311 4.340 0.020 0.000 0.204 25 Q C 0.142 176.155 176.000 0.021 0.000 0.975 25 Q CA 1.025 56.840 55.803 0.020 0.000 0.866 25 Q CB -0.181 28.566 28.738 0.015 0.000 0.915 25 Q HN 0.659 nan 8.270 nan 0.000 0.440 26 S N -1.045 114.678 115.700 0.038 0.000 2.537 26 S HA 0.193 4.675 4.470 0.020 0.000 0.271 26 S C -0.540 174.104 174.600 0.074 0.000 1.148 26 S CA -0.910 57.315 58.200 0.040 0.000 0.868 26 S CB 1.607 64.827 63.200 0.034 0.000 1.115 26 S HN -0.011 nan 8.310 nan 0.000 0.461 27 D N 1.829 122.265 120.400 0.060 0.000 2.218 27 D HA -0.059 4.592 4.640 0.020 0.000 0.204 27 D C 2.083 178.473 176.300 0.149 0.000 0.976 27 D CA 1.636 55.693 54.000 0.095 0.000 0.853 27 D CB -0.444 40.388 40.800 0.053 0.000 0.939 27 D HN 0.726 nan 8.370 nan 0.000 0.481 28 A N 0.913 123.796 122.820 0.106 0.000 1.933 28 A HA -0.131 4.201 4.320 0.020 0.000 0.218 28 A C 2.163 179.828 177.584 0.136 0.000 1.175 28 A CA 0.830 52.932 52.037 0.108 0.000 0.628 28 A CB -0.544 18.496 19.000 0.066 0.000 0.814 28 A HN 0.219 nan 8.150 nan 0.000 0.444 29 L N -1.748 119.548 121.223 0.121 0.000 2.072 29 L HA -0.075 4.277 4.340 0.020 0.000 0.205 29 L C 2.292 179.279 176.870 0.196 0.000 1.079 29 L CA 2.230 57.148 54.840 0.130 0.000 0.752 29 L CB -0.890 41.218 42.059 0.082 0.000 0.906 29 L HN 0.521 nan 8.230 nan 0.000 0.436 30 Y N -0.417 119.922 120.300 0.064 0.000 2.181 30 Y HA -0.251 4.301 4.550 0.003 0.000 0.288 30 Y C 2.508 178.427 175.900 0.032 0.000 1.146 30 Y CA 1.787 59.913 58.100 0.044 0.000 1.164 30 Y CB -0.097 38.380 38.460 0.028 0.000 0.982 30 Y HN 0.271 nan 8.280 nan 0.000 0.515 31 Q N -0.667 119.247 119.800 0.191 0.000 2.170 31 Q HA -0.243 4.109 4.340 0.020 0.000 0.203 31 Q C 2.074 178.066 176.000 -0.014 0.000 0.976 31 Q CA 1.814 57.669 55.803 0.087 0.000 0.858 31 Q CB -0.902 27.935 28.738 0.166 0.000 0.907 31 Q HN 0.742 nan 8.270 nan 0.000 0.433 32 Y N 0.901 121.168 120.300 -0.056 0.000 2.145 32 Y HA -0.200 4.359 4.550 0.014 0.000 0.286 32 Y C 2.029 177.848 175.900 -0.135 0.000 1.145 32 Y CA 1.324 59.385 58.100 -0.065 0.000 1.148 32 Y CB -0.309 38.133 38.460 -0.031 0.000 0.981 32 Y HN 0.008 nan 8.280 nan 0.000 0.507 33 I N -0.349 120.104 120.570 -0.194 0.000 2.142 33 I HA -0.364 3.818 4.170 0.020 0.000 0.240 33 I C 2.393 178.233 176.117 -0.462 0.000 1.078 33 I CA 1.593 62.703 61.300 -0.316 0.000 1.343 33 I CB -0.615 37.223 38.000 -0.270 0.000 1.046 33 I HN 0.251 nan 8.210 nan 0.000 0.405 34 L N 0.297 121.161 121.223 -0.597 0.000 1.989 34 L HA -0.261 4.091 4.340 0.020 0.000 0.211 34 L C 2.541 178.892 176.870 -0.866 0.000 1.071 34 L CA 1.718 56.038 54.840 -0.866 0.000 0.749 34 L CB -0.708 40.719 42.059 -1.053 0.000 0.890 34 L HN 0.241 nan 8.230 nan 0.000 0.431 35 E N -0.592 119.289 120.200 -0.531 0.000 2.110 35 E HA -0.215 4.146 4.350 0.020 0.000 0.193 35 E C 2.109 178.568 176.600 -0.236 0.000 0.988 35 E CA 1.963 58.229 56.400 -0.224 0.000 0.804 35 E CB 0.012 29.680 29.700 -0.052 0.000 0.745 35 E HN 0.583 nan 8.360 nan 0.000 0.458 36 T N -2.703 111.614 114.554 -0.394 0.000 3.051 36 T HA 0.030 4.392 4.350 0.020 0.000 0.255 36 T C 1.794 176.341 174.700 -0.255 0.000 1.085 36 T CA 0.887 62.776 62.100 -0.352 0.000 1.109 36 T CB 0.233 68.754 68.868 -0.580 0.000 0.921 36 T HN 0.121 nan 8.240 nan 0.000 0.488 37 S N -0.336 115.198 115.700 -0.276 0.000 2.549 37 S HA 0.281 4.763 4.470 0.020 0.000 0.225 37 S C 1.507 176.016 174.600 -0.153 0.000 1.039 37 S CA 0.242 58.331 58.200 -0.185 0.000 0.942 37 S CB 0.241 63.342 63.200 -0.165 0.000 0.881 37 S HN 0.315 nan 8.310 nan 0.000 0.503 38 V N 0.417 120.195 119.914 -0.226 0.000 2.721 38 V HA 0.272 4.404 4.120 0.020 0.000 0.236 38 V C 1.982 178.090 176.094 0.024 0.000 1.116 38 V CA 0.470 62.683 62.300 -0.146 0.000 1.148 38 V CB -1.022 30.655 31.823 -0.245 0.000 0.886 38 V HN 0.328 nan 8.190 nan 0.000 0.490 39 F N 2.006 121.944 119.950 -0.020 0.000 2.065 39 F HA -0.060 4.482 4.527 0.025 0.000 0.298 39 F C 0.467 176.264 175.800 -0.006 0.000 1.112 39 F CA 1.328 59.327 58.000 -0.001 0.000 1.212 39 F CB -2.630 36.365 39.000 -0.008 0.000 0.975 39 F HN 0.261 nan 8.300 nan 0.000 0.476 40 P HA -0.151 nan 4.420 nan 0.000 0.220 40 P C 1.382 178.713 177.300 0.052 0.000 1.148 40 P CA 1.532 64.680 63.100 0.081 0.000 0.803 40 P CB -0.001 31.719 31.700 0.034 0.000 0.782 41 R N 0.181 120.709 120.500 0.047 0.000 2.225 41 R HA 0.095 4.447 4.340 0.020 0.000 0.194 41 R C 1.276 177.605 176.300 0.049 0.000 0.957 41 R CA 0.132 56.248 56.100 0.027 0.000 1.042 41 R CB -0.226 30.075 30.300 0.002 0.000 1.004 41 R HN 0.484 nan 8.270 nan 0.000 0.509 42 E N 1.213 121.470 120.200 0.094 0.000 2.436 42 E HA -0.093 4.269 4.350 0.020 0.000 0.262 42 E C -0.633 176.052 176.600 0.141 0.000 1.063 42 E CA -0.079 56.397 56.400 0.126 0.000 0.944 42 E CB 0.487 30.302 29.700 0.191 0.000 0.950 42 E HN 0.191 nan 8.360 nan 0.000 0.444 43 H N 1.330 120.419 119.070 0.032 0.000 2.707 43 H HA 0.005 4.572 4.556 0.019 0.000 0.359 43 H C 0.977 176.327 175.328 0.036 0.000 1.113 43 H CA -0.389 55.672 56.048 0.021 0.000 1.422 43 H CB 0.967 30.730 29.762 0.000 0.000 1.443 43 H HN 0.611 nan 8.280 nan 0.000 0.591 44 E N 3.566 124.002 120.200 0.394 0.000 2.049 44 E HA -0.274 4.088 4.350 0.020 0.000 0.198 44 E C 2.229 178.957 176.600 0.213 0.000 1.007 44 E CA 1.377 57.927 56.400 0.251 0.000 0.809 44 E CB -0.537 29.270 29.700 0.178 0.000 0.749 44 E HN 0.801 nan 8.360 nan 0.000 0.450 45 A N 1.496 124.448 122.820 0.219 0.000 1.997 45 A HA -0.233 4.099 4.320 0.020 0.000 0.221 45 A C 2.183 179.772 177.584 0.009 0.000 1.172 45 A CA 1.892 53.916 52.037 -0.022 0.000 0.645 45 A CB -0.428 18.395 19.000 -0.295 0.000 0.813 45 A HN 0.144 nan 8.150 nan 0.000 0.454 46 M N -0.811 118.812 119.600 0.039 0.000 2.175 46 M HA -0.075 4.417 4.480 0.020 0.000 0.264 46 M C 2.058 178.503 176.300 0.242 0.000 1.063 46 M CA 1.765 57.153 55.300 0.147 0.000 1.119 46 M CB -1.107 31.572 32.600 0.133 0.000 1.377 46 M HN 0.530 nan 8.290 nan 0.000 0.415 47 K N 0.331 120.827 120.400 0.159 0.000 2.155 47 K HA -0.116 4.215 4.320 0.020 0.000 0.203 47 K C 1.813 178.454 176.600 0.068 0.000 1.052 47 K CA 0.971 57.320 56.287 0.103 0.000 0.948 47 K CB 0.185 32.715 32.500 0.049 0.000 0.728 47 K HN 0.353 nan 8.250 nan 0.000 0.448 48 E N 0.429 120.669 120.200 0.067 0.000 2.051 48 E HA -0.202 4.160 4.350 0.020 0.000 0.192 48 E C 1.898 178.525 176.600 0.045 0.000 0.991 48 E CA 0.927 57.351 56.400 0.040 0.000 0.799 48 E CB -0.017 29.703 29.700 0.033 0.000 0.748 48 E HN 0.140 nan 8.360 nan 0.000 0.449 49 L N 1.118 122.392 121.223 0.084 0.000 2.201 49 L HA -0.105 4.247 4.340 0.020 0.000 0.212 49 L C 2.143 179.058 176.870 0.076 0.000 1.105 49 L CA 1.354 56.255 54.840 0.101 0.000 0.775 49 L CB -0.126 42.046 42.059 0.188 0.000 0.913 49 L HN -0.039 nan 8.230 nan 0.000 0.440 50 R N -0.518 120.019 120.500 0.063 0.000 2.062 50 R HA -0.113 4.239 4.340 0.020 0.000 0.229 50 R C 2.055 178.337 176.300 -0.030 0.000 1.128 50 R CA 1.624 57.689 56.100 -0.058 0.000 0.960 50 R CB -0.199 30.069 30.300 -0.053 0.000 0.855 50 R HN 0.510 nan 8.270 nan 0.000 0.432 51 E N 0.114 120.309 120.200 -0.009 0.000 2.085 51 E HA -0.167 4.195 4.350 0.020 0.000 0.194 51 E C 2.082 178.679 176.600 -0.006 0.000 0.994 51 E CA 1.401 57.794 56.400 -0.011 0.000 0.801 51 E CB -0.109 29.583 29.700 -0.013 0.000 0.743 51 E HN 0.078 nan 8.360 nan 0.000 0.453 52 V N 1.358 121.270 119.914 -0.003 0.000 2.255 52 V HA -0.286 3.846 4.120 0.020 0.000 0.247 52 V C 2.369 178.465 176.094 0.003 0.000 1.051 52 V CA 2.321 64.616 62.300 -0.007 0.000 1.018 52 V CB -0.830 30.985 31.823 -0.014 0.000 0.641 52 V HN 0.339 nan 8.190 nan 0.000 0.445 53 T N 0.230 114.784 114.554 -0.000 0.000 2.849 53 T HA -0.158 4.204 4.350 0.020 0.000 0.270 53 T C 1.879 176.619 174.700 0.067 0.000 1.066 53 T CA 1.408 63.519 62.100 0.018 0.000 1.130 53 T CB -0.396 68.478 68.868 0.011 0.000 0.864 53 T HN 0.585 nan 8.240 nan 0.000 0.481 54 A N 1.281 124.122 122.820 0.035 0.000 2.121 54 A HA -0.008 4.324 4.320 0.020 0.000 0.218 54 A C 1.705 179.317 177.584 0.046 0.000 1.154 54 A CA 0.924 52.984 52.037 0.039 0.000 0.679 54 A CB -0.184 18.823 19.000 0.012 0.000 0.795 54 A HN 0.450 nan 8.150 nan 0.000 0.458 55 K N 0.256 120.680 120.400 0.040 0.000 2.814 55 K HA 0.111 4.443 4.320 0.020 0.000 0.213 55 K C -0.264 176.349 176.600 0.022 0.000 1.113 55 K CA -0.240 56.055 56.287 0.014 0.000 1.145 55 K CB 0.111 32.602 32.500 -0.015 0.000 0.948 55 K HN 0.520 nan 8.250 nan 0.000 0.464 56 H N 1.139 120.190 119.070 -0.031 0.000 2.552 56 H HA 0.105 4.673 4.556 0.021 0.000 0.311 56 H C -2.004 173.255 175.328 -0.115 0.000 1.071 56 H CA -1.940 54.073 56.048 -0.059 0.000 1.307 56 H CB 1.661 31.455 29.762 0.053 0.000 1.416 56 H HN -0.087 nan 8.280 nan 0.000 0.464 57 P HA -0.242 nan 4.420 nan 0.000 0.226 57 P C -0.544 176.594 177.300 -0.271 0.000 1.154 57 P CA 1.876 64.624 63.100 -0.587 0.000 0.918 57 P CB -0.019 31.019 31.700 -1.103 0.000 0.790 58 W N -0.371 121.013 121.300 0.140 0.000 2.291 58 W HA 0.368 5.039 4.660 0.018 0.000 0.288 58 W C -0.835 175.835 176.519 0.252 0.000 0.976 58 W CA -1.549 55.903 57.345 0.178 0.000 1.744 58 W CB -1.800 27.734 29.460 0.123 0.000 1.815 58 W HN -0.157 nan 8.180 nan 0.000 0.396 59 N N 3.484 122.411 118.700 0.379 0.000 2.670 59 N HA 0.001 4.753 4.740 0.020 0.000 0.296 59 N C 0.724 176.321 175.510 0.145 0.000 1.216 59 N CA 0.153 53.355 53.050 0.253 0.000 1.123 59 N CB 0.281 38.866 38.487 0.164 0.000 1.459 59 N HN 0.792 nan 8.380 nan 0.000 0.509 60 I N -2.187 118.452 120.570 0.115 0.000 3.883 60 I HA 0.172 4.354 4.170 0.020 0.000 0.326 60 I C 0.837 176.916 176.117 -0.063 0.000 1.283 60 I CA -0.135 61.159 61.300 -0.010 0.000 1.161 60 I CB -0.025 37.929 38.000 -0.076 0.000 1.012 60 I HN 0.293 nan 8.210 nan 0.000 0.421 61 M N -1.068 118.498 119.600 -0.057 0.000 2.778 61 M HA 0.432 4.924 4.480 0.020 0.000 0.525 61 M C 0.381 176.649 176.300 -0.053 0.000 2.141 61 M CA -0.375 54.876 55.300 -0.082 0.000 0.660 61 M CB 0.585 33.101 32.600 -0.141 0.000 3.889 61 M HN -0.109 nan 8.290 nan 0.000 0.468 62 T N 1.606 116.123 114.554 -0.063 0.000 0.542 62 T HA -0.138 4.223 4.350 0.020 0.000 0.774 62 T C -0.182 174.543 174.700 0.040 0.000 0.992 62 T CA 2.352 64.466 62.100 0.024 0.000 4.077 62 T CB -1.377 67.558 68.868 0.110 0.000 2.303 62 T HN 1.693 nan 8.240 nan 0.000 0.398 63 T N 1.669 116.246 114.554 0.039 0.000 1.137 63 T HA -0.039 4.322 4.350 0.020 0.000 0.704 63 T C -0.267 174.445 174.700 0.020 0.000 0.977 63 T CA 0.842 62.876 62.100 -0.111 0.000 3.728 63 T CB -0.976 67.707 68.868 -0.309 0.000 2.113 63 T HN 1.049 nan 8.240 nan 0.000 0.377 64 S N 2.032 117.825 115.700 0.155 0.000 2.669 64 S HA 0.599 5.081 4.470 0.020 0.000 0.315 64 S C 1.588 176.380 174.600 0.320 0.000 1.106 64 S CA -0.354 57.993 58.200 0.244 0.000 1.107 64 S CB 1.623 64.977 63.200 0.257 0.000 0.990 64 S HN 0.932 nan 8.310 nan 0.000 0.471 65 A N 2.992 125.991 122.820 0.299 0.000 1.971 65 A HA -0.243 4.089 4.320 0.020 0.000 0.222 65 A C 1.976 179.716 177.584 0.261 0.000 1.182 65 A CA 2.256 54.496 52.037 0.339 0.000 0.649 65 A CB -0.540 18.654 19.000 0.324 0.000 0.818 65 A HN 0.844 nan 8.150 nan 0.000 0.458 66 D N -0.562 119.934 120.400 0.161 0.000 2.310 66 D HA -0.154 4.498 4.640 0.020 0.000 0.212 66 D C 1.459 177.862 176.300 0.172 0.000 0.965 66 D CA 1.233 55.285 54.000 0.087 0.000 0.879 66 D CB -0.603 40.195 40.800 -0.003 0.000 0.921 66 D HN 0.663 nan 8.370 nan 0.000 0.510 67 E N 0.206 120.554 120.200 0.247 0.000 2.274 67 E HA -0.009 4.353 4.350 0.020 0.000 0.194 67 E C 2.072 178.778 176.600 0.177 0.000 0.996 67 E CA 0.754 57.306 56.400 0.254 0.000 0.840 67 E CB -0.042 29.839 29.700 0.301 0.000 0.772 67 E HN 0.499 nan 8.360 nan 0.000 0.491 68 G N 0.670 109.542 108.800 0.120 0.000 2.426 68 G HA2 -0.259 3.712 3.960 0.020 0.000 0.214 68 G HA3 -0.259 3.712 3.960 0.020 0.000 0.214 68 G C 1.388 176.261 174.900 -0.045 0.000 1.156 68 G CA 0.207 45.267 45.100 -0.067 0.000 0.802 68 G HN 0.161 nan 8.290 nan 0.000 0.534 69 Q N -0.797 119.020 119.800 0.028 0.000 2.084 69 Q HA -0.125 4.227 4.340 0.020 0.000 0.202 69 Q C 2.144 178.154 176.000 0.016 0.000 0.978 69 Q CA 1.174 56.984 55.803 0.012 0.000 0.844 69 Q CB -0.251 28.502 28.738 0.025 0.000 0.898 69 Q HN 0.416 nan 8.270 nan 0.000 0.426 70 F N 0.948 120.866 119.950 -0.053 0.000 2.060 70 F HA -0.177 4.370 4.527 0.033 0.000 0.295 70 F C 1.859 177.595 175.800 -0.108 0.000 1.120 70 F CA 1.401 59.368 58.000 -0.056 0.000 1.205 70 F CB -0.462 38.528 39.000 -0.016 0.000 0.986 70 F HN 0.038 nan 8.300 nan 0.000 0.470 71 L N -0.435 120.643 121.223 -0.243 0.000 2.079 71 L HA -0.272 4.080 4.340 0.020 0.000 0.210 71 L C 2.759 179.356 176.870 -0.455 0.000 1.081 71 L CA 1.576 56.154 54.840 -0.437 0.000 0.752 71 L CB -1.064 40.780 42.059 -0.359 0.000 0.896 71 L HN 0.338 nan 8.230 nan 0.000 0.433 72 S N 0.014 115.529 115.700 -0.310 0.000 2.351 72 S HA -0.299 4.183 4.470 0.020 0.000 0.220 72 S C 2.009 176.442 174.600 -0.278 0.000 1.035 72 S CA 1.917 59.965 58.200 -0.254 0.000 1.031 72 S CB -0.199 62.905 63.200 -0.160 0.000 0.928 72 S HN 0.291 nan 8.310 nan 0.000 0.433 73 M N 1.614 121.048 119.600 -0.276 0.000 2.082 73 M HA -0.055 4.437 4.480 0.020 0.000 0.258 73 M C 2.040 178.138 176.300 -0.336 0.000 1.071 73 M CA 1.768 56.912 55.300 -0.260 0.000 1.103 73 M CB -0.994 31.468 32.600 -0.230 0.000 1.307 73 M HN 0.505 nan 8.290 nan 0.000 0.409 74 L N -0.395 120.510 121.223 -0.530 0.000 1.997 74 L HA -0.314 4.037 4.340 0.020 0.000 0.216 74 L C 2.333 178.964 176.870 -0.398 0.000 1.074 74 L CA 1.981 56.518 54.840 -0.504 0.000 0.763 74 L CB -0.537 41.100 42.059 -0.703 0.000 0.890 74 L HN 0.463 nan 8.230 nan 0.000 0.434 75 L N -0.589 120.345 121.223 -0.483 0.000 2.012 75 L HA -0.261 4.091 4.340 0.020 0.000 0.210 75 L C 2.820 179.534 176.870 -0.260 0.000 1.073 75 L CA 1.251 55.829 54.840 -0.437 0.000 0.748 75 L CB -0.672 41.098 42.059 -0.481 0.000 0.891 75 L HN 0.233 nan 8.230 nan 0.000 0.431 76 K N 0.317 120.584 120.400 -0.222 0.000 2.032 76 K HA -0.145 4.187 4.320 0.020 0.000 0.209 76 K C 2.119 178.644 176.600 -0.125 0.000 1.048 76 K CA 1.373 57.571 56.287 -0.148 0.000 0.927 76 K CB -0.594 31.829 32.500 -0.128 0.000 0.712 76 K HN 0.316 nan 8.250 nan 0.000 0.441 77 L N 1.067 122.206 121.223 -0.140 0.000 2.083 77 L HA -0.120 4.232 4.340 0.020 0.000 0.209 77 L C 2.239 179.060 176.870 -0.082 0.000 1.083 77 L CA 1.042 55.821 54.840 -0.102 0.000 0.752 77 L CB -0.455 41.541 42.059 -0.105 0.000 0.899 77 L HN 0.200 nan 8.230 nan 0.000 0.433 78 I N -3.978 116.532 120.570 -0.100 0.000 3.793 78 I HA 0.091 4.273 4.170 0.020 0.000 0.315 78 I C 0.033 176.119 176.117 -0.051 0.000 1.275 78 I CA -0.070 61.194 61.300 -0.059 0.000 1.214 78 I CB -0.281 37.691 38.000 -0.046 0.000 1.018 78 I HN 0.205 nan 8.210 nan 0.000 0.439 79 N N 2.282 120.939 118.700 -0.070 0.000 2.725 79 N HA -0.171 4.581 4.740 0.020 0.000 0.251 79 N C 0.273 175.756 175.510 -0.045 0.000 1.031 79 N CA 0.959 53.976 53.050 -0.055 0.000 0.720 79 N CB -0.936 37.530 38.487 -0.034 0.000 0.930 79 N HN 0.718 nan 8.380 nan 0.000 0.543 80 A N 0.113 122.892 122.820 -0.069 0.000 2.477 80 A HA 0.232 4.564 4.320 0.020 0.000 0.246 80 A C 1.245 178.815 177.584 -0.024 0.000 1.078 80 A CA 0.325 52.342 52.037 -0.034 0.000 0.770 80 A CB 0.690 19.645 19.000 -0.075 0.000 1.011 80 A HN 0.361 nan 8.150 nan 0.000 0.494 81 K N 0.361 120.766 120.400 0.009 0.000 2.493 81 K HA 0.066 4.398 4.320 0.020 0.000 0.201 81 K C -0.188 176.429 176.600 0.028 0.000 1.355 81 K CA 0.222 56.513 56.287 0.007 0.000 0.953 81 K CB 0.451 32.952 32.500 0.001 0.000 1.316 81 K HN 0.721 nan 8.250 nan 0.000 0.522 82 N N 1.851 120.583 118.700 0.052 0.000 2.573 82 N HA 0.076 4.828 4.740 0.020 0.000 0.262 82 N C -0.871 174.764 175.510 0.209 0.000 1.029 82 N CA -0.165 52.932 53.050 0.077 0.000 0.882 82 N CB 1.130 39.609 38.487 -0.012 0.000 1.204 82 N HN 0.061 nan 8.380 nan 0.000 0.519 83 T N 0.063 114.754 114.554 0.229 0.000 2.889 83 T HA 0.667 5.029 4.350 0.020 0.000 0.278 83 T C -0.008 174.810 174.700 0.195 0.000 0.995 83 T CA -0.778 61.490 62.100 0.281 0.000 0.966 83 T CB 1.245 70.281 68.868 0.280 0.000 1.237 83 T HN 0.397 nan 8.240 nan 0.000 0.591 84 M N 0.408 119.998 119.600 -0.016 0.000 2.520 84 M HA 0.535 5.027 4.480 0.020 0.000 0.280 84 M C -2.244 173.945 176.300 -0.185 0.000 1.232 84 M CA -0.501 54.657 55.300 -0.236 0.000 0.892 84 M CB 2.388 34.573 32.600 -0.692 0.000 1.728 84 M HN 1.035 nan 8.290 nan 0.000 0.475 85 E N 3.687 123.769 120.200 -0.195 0.000 2.334 85 E HA 0.420 4.782 4.350 0.020 0.000 0.280 85 E C -2.023 174.433 176.600 -0.239 0.000 0.899 85 E CA -0.394 55.919 56.400 -0.145 0.000 0.813 85 E CB 1.478 31.185 29.700 0.013 0.000 1.318 85 E HN 0.700 nan 8.360 nan 0.000 0.399 86 I N 4.169 124.533 120.570 -0.343 0.000 2.297 86 I HA 0.544 4.726 4.170 0.020 0.000 0.291 86 I C 0.420 176.364 176.117 -0.288 0.000 1.033 86 I CA -0.075 60.983 61.300 -0.404 0.000 1.253 86 I CB 1.466 39.063 38.000 -0.672 0.000 1.396 86 I HN 0.815 nan 8.210 nan 0.000 0.476 87 G N 4.227 112.928 108.800 -0.166 0.000 2.721 87 G HA2 -0.088 3.884 3.960 0.020 0.000 0.462 87 G HA3 -0.088 3.884 3.960 0.020 0.000 0.462 87 G C -0.157 174.775 174.900 0.053 0.000 1.062 87 G CA -0.506 44.571 45.100 -0.039 0.000 1.233 87 G HN 0.403 nan 8.290 nan 0.000 0.545 88 V N 2.734 122.717 119.914 0.115 0.000 2.391 88 V HA 0.291 4.422 4.120 0.020 0.000 0.237 88 V C 1.335 177.634 176.094 0.342 0.000 1.046 88 V CA 1.498 63.922 62.300 0.207 0.000 1.053 88 V CB -0.862 31.085 31.823 0.206 0.000 0.704 88 V HN 1.781 nan 8.190 nan 0.000 0.475 89 Y N 1.810 122.231 120.300 0.203 0.000 2.669 89 Y HA -0.356 4.206 4.550 0.021 0.000 0.097 89 Y C 0.954 176.961 175.900 0.178 0.000 1.785 89 Y CA 0.676 58.880 58.100 0.174 0.000 1.281 89 Y CB -1.288 37.237 38.460 0.108 0.000 1.921 89 Y HN 0.517 nan 8.280 nan 0.000 0.283 90 T N 1.590 116.013 114.554 -0.218 0.000 11.175 90 T HA -0.310 4.052 4.350 0.020 0.000 0.406 90 T C 1.553 176.305 174.700 0.086 0.000 1.540 90 T CA 2.771 64.754 62.100 -0.194 0.000 2.506 90 T CB -1.680 66.938 68.868 -0.417 0.000 2.817 90 T HN 2.537 nan 8.240 nan 0.000 0.982 91 G N -0.597 108.336 108.800 0.221 0.000 2.204 91 G HA2 -0.310 3.662 3.960 0.020 0.000 0.244 91 G HA3 -0.310 3.662 3.960 0.020 0.000 0.244 91 G C 0.181 175.232 174.900 0.252 0.000 1.062 91 G CA 0.825 46.085 45.100 0.267 0.000 0.798 91 G HN 0.705 nan 8.290 nan 0.000 0.496 92 Y N 1.755 122.146 120.300 0.150 0.000 2.163 92 Y HA -0.057 4.503 4.550 0.018 0.000 0.288 92 Y C 2.805 178.776 175.900 0.120 0.000 1.136 92 Y CA 2.639 60.815 58.100 0.127 0.000 1.147 92 Y CB -0.290 38.263 38.460 0.154 0.000 0.987 92 Y HN 0.647 nan 8.280 nan 0.000 0.509 93 S N -0.371 115.436 115.700 0.177 0.000 2.489 93 S HA -0.089 4.393 4.470 0.020 0.000 0.228 93 S C 2.023 176.642 174.600 0.032 0.000 0.995 93 S CA 0.750 58.979 58.200 0.049 0.000 0.934 93 S CB -0.669 62.675 63.200 0.240 0.000 0.771 93 S HN 0.531 nan 8.310 nan 0.000 0.522 94 L N 0.461 121.743 121.223 0.099 0.000 2.044 94 L HA 0.134 4.485 4.340 0.020 0.000 0.205 94 L C 2.528 179.407 176.870 0.015 0.000 1.075 94 L CA 1.146 56.038 54.840 0.087 0.000 0.747 94 L CB -0.412 41.739 42.059 0.152 0.000 0.903 94 L HN 0.388 nan 8.230 nan 0.000 0.435 95 L N -0.261 120.958 121.223 -0.007 0.000 2.042 95 L HA -0.229 4.123 4.340 0.020 0.000 0.210 95 L C 2.669 179.453 176.870 -0.144 0.000 1.076 95 L CA 1.602 56.399 54.840 -0.071 0.000 0.749 95 L CB -0.401 41.609 42.059 -0.082 0.000 0.893 95 L HN 0.323 nan 8.230 nan 0.000 0.432 96 A N -0.999 121.699 122.820 -0.204 0.000 1.902 96 A HA -0.202 4.130 4.320 0.020 0.000 0.217 96 A C 2.191 179.669 177.584 -0.178 0.000 1.181 96 A CA 2.255 54.156 52.037 -0.227 0.000 0.623 96 A CB -0.857 17.963 19.000 -0.301 0.000 0.818 96 A HN 0.473 nan 8.150 nan 0.000 0.443 97 T N 0.124 114.591 114.554 -0.144 0.000 2.777 97 T HA 0.047 4.409 4.350 0.020 0.000 0.266 97 T C 2.234 176.872 174.700 -0.103 0.000 1.040 97 T CA 1.448 63.468 62.100 -0.134 0.000 1.141 97 T CB -0.398 68.437 68.868 -0.056 0.000 0.868 97 T HN 0.575 nan 8.240 nan 0.000 0.444 98 A N 1.109 123.882 122.820 -0.078 0.000 1.930 98 A HA 0.095 4.427 4.320 0.020 0.000 0.217 98 A C 2.188 179.725 177.584 -0.079 0.000 1.175 98 A CA 1.028 53.020 52.037 -0.076 0.000 0.627 98 A CB -0.742 18.219 19.000 -0.065 0.000 0.815 98 A HN 0.477 nan 8.150 nan 0.000 0.443 99 L N -1.290 119.878 121.223 -0.092 0.000 2.478 99 L HA -0.044 4.308 4.340 0.020 0.000 0.223 99 L C 2.687 179.529 176.870 -0.047 0.000 1.140 99 L CA 0.623 55.424 54.840 -0.065 0.000 0.842 99 L CB -0.221 41.776 42.059 -0.104 0.000 0.953 99 L HN 0.475 nan 8.230 nan 0.000 0.452 100 A N 0.326 123.095 122.820 -0.085 0.000 1.942 100 A HA 0.176 4.508 4.320 0.020 0.000 0.209 100 A C 1.247 178.775 177.584 -0.092 0.000 1.214 100 A CA -0.156 51.822 52.037 -0.100 0.000 0.686 100 A CB -0.062 18.843 19.000 -0.159 0.000 0.871 100 A HN 0.280 nan 8.150 nan 0.000 0.460 101 I N -1.115 119.400 120.570 -0.092 0.000 3.004 101 I HA 0.321 4.502 4.170 0.020 0.000 0.287 101 I C -2.308 173.785 176.117 -0.040 0.000 1.144 101 I CA -1.990 59.267 61.300 -0.072 0.000 1.353 101 I CB 0.270 38.233 38.000 -0.061 0.000 1.417 101 I HN 0.025 nan 8.210 nan 0.000 0.602 102 P HA 0.041 nan 4.420 nan 0.000 0.271 102 P C -0.019 177.292 177.300 0.018 0.000 1.233 102 P CA 0.100 63.197 63.100 -0.004 0.000 0.789 102 P CB 0.711 32.409 31.700 -0.004 0.000 0.951 103 E N 0.711 120.938 120.200 0.045 0.000 2.097 103 E HA -0.199 4.163 4.350 0.020 0.000 0.196 103 E C 1.242 177.911 176.600 0.115 0.000 1.000 103 E CA 1.760 58.223 56.400 0.104 0.000 0.804 103 E CB -0.602 29.157 29.700 0.099 0.000 0.740 103 E HN 0.572 nan 8.360 nan 0.000 0.454 104 D N -0.746 119.694 120.400 0.066 0.000 2.324 104 D HA 0.021 4.673 4.640 0.020 0.000 0.235 104 D C 0.722 177.045 176.300 0.038 0.000 1.095 104 D CA 0.167 54.202 54.000 0.058 0.000 0.871 104 D CB -0.534 40.288 40.800 0.036 0.000 0.906 104 D HN 0.049 nan 8.370 nan 0.000 0.522 105 G N 0.260 109.075 108.800 0.024 0.000 2.539 105 G HA2 0.352 4.324 3.960 0.020 0.000 0.258 105 G HA3 0.352 4.324 3.960 0.020 0.000 0.258 105 G C -0.126 174.776 174.900 0.004 0.000 1.202 105 G CA -0.424 44.680 45.100 0.007 0.000 0.851 105 G HN -0.061 nan 8.290 nan 0.000 0.556 106 K N 0.596 121.007 120.400 0.018 0.000 2.482 106 K HA 0.417 4.749 4.320 0.020 0.000 0.251 106 K C -0.995 175.639 176.600 0.057 0.000 0.936 106 K CA -0.467 55.836 56.287 0.028 0.000 0.791 106 K CB 2.441 34.961 32.500 0.034 0.000 1.213 106 K HN 0.422 nan 8.250 nan 0.000 0.428 107 I N 3.246 123.843 120.570 0.045 0.000 2.410 107 I HA 0.222 4.404 4.170 0.020 0.000 0.286 107 I C -0.384 175.753 176.117 0.032 0.000 1.009 107 I CA -1.192 60.141 61.300 0.055 0.000 1.111 107 I CB 1.608 39.629 38.000 0.035 0.000 1.262 107 I HN 0.261 nan 8.210 nan 0.000 0.443 108 L N 7.300 128.543 121.223 0.034 0.000 2.312 108 L HA 0.588 4.940 4.340 0.020 0.000 0.287 108 L C 0.278 177.069 176.870 -0.131 0.000 1.091 108 L CA 0.055 54.876 54.840 -0.031 0.000 0.846 108 L CB 0.333 42.391 42.059 -0.002 0.000 1.219 108 L HN 0.675 nan 8.230 nan 0.000 0.439 109 A N 6.952 129.669 122.820 -0.172 0.000 2.289 109 A HA 0.710 5.042 4.320 0.020 0.000 0.298 109 A C -0.285 176.984 177.584 -0.524 0.000 1.208 109 A CA -0.444 51.426 52.037 -0.279 0.000 0.845 109 A CB 0.225 19.092 19.000 -0.221 0.000 1.125 109 A HN 0.788 nan 8.150 nan 0.000 0.517 110 M N 2.720 122.042 119.600 -0.464 0.000 2.259 110 M HA 0.392 4.884 4.480 0.020 0.000 0.304 110 M C -1.211 174.845 176.300 -0.408 0.000 1.019 110 M CA -0.353 54.639 55.300 -0.513 0.000 0.922 110 M CB 2.122 34.510 32.600 -0.355 0.000 1.600 110 M HN 0.836 nan 8.290 nan 0.000 0.433 111 D N 1.620 121.761 120.400 -0.432 0.000 2.583 111 D HA 0.348 5.000 4.640 0.020 0.000 0.248 111 D C -0.654 175.640 176.300 -0.010 0.000 1.209 111 D CA -0.459 53.473 54.000 -0.114 0.000 0.848 111 D CB 2.611 43.469 40.800 0.096 0.000 1.431 111 D HN 0.526 nan 8.370 nan 0.000 0.436 112 I N 1.359 121.983 120.570 0.090 0.000 3.603 112 I HA 0.114 4.296 4.170 0.020 0.000 0.297 112 I C 0.226 176.451 176.117 0.180 0.000 1.269 112 I CA 0.338 61.706 61.300 0.113 0.000 1.361 112 I CB -0.010 38.050 38.000 0.099 0.000 1.063 112 I HN 0.190 nan 8.210 nan 0.000 0.448 113 N N 0.749 119.600 118.700 0.251 0.000 2.682 113 N HA 0.092 4.844 4.740 0.020 0.000 0.252 113 N C 0.837 176.537 175.510 0.317 0.000 1.081 113 N CA -0.116 53.096 53.050 0.269 0.000 0.844 113 N CB 0.922 39.576 38.487 0.279 0.000 1.167 113 N HN 0.240 nan 8.380 nan 0.000 0.523 114 K N 1.602 122.176 120.400 0.291 0.000 2.360 114 K HA -0.086 4.246 4.320 0.020 0.000 0.201 114 K C 0.670 177.315 176.600 0.074 0.000 1.046 114 K CA 1.206 57.596 56.287 0.170 0.000 0.945 114 K CB 0.294 32.872 32.500 0.131 0.000 0.750 114 K HN 0.430 nan 8.250 nan 0.000 0.464 115 E N 1.483 121.751 120.200 0.113 0.000 2.028 115 E HA -0.146 4.216 4.350 0.020 0.000 0.191 115 E C 1.681 178.314 176.600 0.056 0.000 0.988 115 E CA 1.592 58.034 56.400 0.069 0.000 0.799 115 E CB -0.240 29.521 29.700 0.102 0.000 0.755 115 E HN 0.512 nan 8.360 nan 0.000 0.447 116 N N 0.058 118.836 118.700 0.130 0.000 2.069 116 N HA -0.220 4.532 4.740 0.020 0.000 0.191 116 N C 1.869 177.370 175.510 -0.014 0.000 1.031 116 N CA 1.100 54.179 53.050 0.049 0.000 0.852 116 N CB -0.232 38.295 38.487 0.067 0.000 1.018 116 N HN 0.154 nan 8.380 nan 0.000 0.423 117 Y N 2.055 122.309 120.300 -0.077 0.000 2.181 117 Y HA -0.123 4.439 4.550 0.019 0.000 0.288 117 Y C 1.688 177.481 175.900 -0.178 0.000 1.146 117 Y CA 1.397 59.416 58.100 -0.135 0.000 1.164 117 Y CB -0.207 38.068 38.460 -0.307 0.000 0.982 117 Y HN 0.083 nan 8.280 nan 0.000 0.515 118 E N -0.476 119.512 120.200 -0.354 0.000 2.418 118 E HA -0.111 4.251 4.350 0.020 0.000 0.197 118 E C 1.809 178.255 176.600 -0.257 0.000 1.026 118 E CA 0.561 56.720 56.400 -0.402 0.000 0.862 118 E CB -0.138 29.415 29.700 -0.246 0.000 0.799 118 E HN 0.401 nan 8.360 nan 0.000 0.518 119 L N -0.383 120.733 121.223 -0.179 0.000 2.240 119 L HA 0.072 4.424 4.340 0.020 0.000 0.211 119 L C 1.900 178.689 176.870 -0.134 0.000 1.106 119 L CA 1.585 56.351 54.840 -0.123 0.000 0.793 119 L CB -0.125 41.894 42.059 -0.067 0.000 0.927 119 L HN 0.052 nan 8.230 nan 0.000 0.446 120 G N -1.631 107.068 108.800 -0.168 0.000 2.709 120 G HA2 -0.075 3.897 3.960 0.020 0.000 0.208 120 G HA3 -0.075 3.897 3.960 0.020 0.000 0.208 120 G C 1.377 176.170 174.900 -0.179 0.000 1.129 120 G CA 0.389 45.413 45.100 -0.127 0.000 0.793 120 G HN 0.288 nan 8.290 nan 0.000 0.524 121 L N 2.233 123.242 121.223 -0.357 0.000 2.103 121 L HA -0.063 4.289 4.340 0.020 0.000 0.215 121 L C 0.097 176.840 176.870 -0.212 0.000 1.080 121 L CA 2.152 56.744 54.840 -0.415 0.000 0.764 121 L CB -0.845 40.801 42.059 -0.687 0.000 0.890 121 L HN 0.123 nan 8.230 nan 0.000 0.435 122 P HA -0.115 nan 4.420 nan 0.000 0.220 122 P C 1.972 179.231 177.300 -0.068 0.000 1.148 122 P CA 1.249 64.288 63.100 -0.101 0.000 0.803 122 P CB 0.015 31.663 31.700 -0.086 0.000 0.782 123 V N 0.552 120.427 119.914 -0.066 0.000 2.283 123 V HA -0.198 3.934 4.120 0.020 0.000 0.243 123 V C 2.709 178.781 176.094 -0.037 0.000 1.039 123 V CA 1.461 63.738 62.300 -0.038 0.000 1.016 123 V CB -1.021 30.788 31.823 -0.022 0.000 0.650 123 V HN -0.018 nan 8.190 nan 0.000 0.449 124 I N -0.257 120.288 120.570 -0.042 0.000 2.163 124 I HA -0.303 3.879 4.170 0.020 0.000 0.243 124 I C 2.582 178.692 176.117 -0.011 0.000 1.085 124 I CA 1.774 63.059 61.300 -0.025 0.000 1.347 124 I CB -0.543 37.460 38.000 0.004 0.000 1.044 124 I HN 0.266 nan 8.210 nan 0.000 0.408 125 K N 0.830 121.217 120.400 -0.021 0.000 2.063 125 K HA -0.244 4.088 4.320 0.020 0.000 0.208 125 K C 2.235 178.843 176.600 0.012 0.000 1.048 125 K CA 1.513 57.801 56.287 0.001 0.000 0.928 125 K CB -0.129 32.358 32.500 -0.021 0.000 0.713 125 K HN 0.216 nan 8.250 nan 0.000 0.442 126 K N 0.574 120.974 120.400 0.000 0.000 2.025 126 K HA -0.092 4.240 4.320 0.020 0.000 0.207 126 K C 1.860 178.477 176.600 0.029 0.000 1.049 126 K CA 1.283 57.577 56.287 0.012 0.000 0.933 126 K CB -0.110 32.394 32.500 0.005 0.000 0.714 126 K HN 0.112 nan 8.250 nan 0.000 0.438 127 A N 0.517 123.346 122.820 0.016 0.000 2.259 127 A HA 0.046 4.378 4.320 0.020 0.000 0.212 127 A C 1.255 178.872 177.584 0.055 0.000 1.178 127 A CA 1.161 53.213 52.037 0.024 0.000 0.734 127 A CB -0.894 18.059 19.000 -0.078 0.000 0.774 127 A HN 0.634 nan 8.150 nan 0.000 0.481 128 G N -1.456 107.380 108.800 0.061 0.000 2.249 128 G HA2 -0.208 3.764 3.960 0.020 0.000 0.273 128 G HA3 -0.208 3.764 3.960 0.020 0.000 0.273 128 G C 0.697 175.703 174.900 0.177 0.000 1.036 128 G CA 0.970 46.134 45.100 0.106 0.000 0.824 128 G HN 1.757 nan 8.290 nan 0.000 0.504 129 V N -2.426 117.541 119.914 0.089 0.000 3.346 129 V HA 0.298 4.430 4.120 0.020 0.000 0.309 129 V C 1.636 177.657 176.094 -0.122 0.000 1.457 129 V CA 1.039 63.322 62.300 -0.030 0.000 1.069 129 V CB 0.438 32.224 31.823 -0.062 0.000 0.944 129 V HN 0.384 nan 8.190 nan 0.000 0.449 130 D N 1.484 121.897 120.400 0.021 0.000 2.310 130 D HA -0.288 4.364 4.640 0.020 0.000 0.212 130 D C 1.801 178.124 176.300 0.037 0.000 0.965 130 D CA 1.598 55.623 54.000 0.041 0.000 0.879 130 D CB -0.555 40.290 40.800 0.076 0.000 0.921 130 D HN 0.777 nan 8.370 nan 0.000 0.510 131 H N 1.514 120.614 119.070 0.050 0.000 2.457 131 H HA 0.031 4.599 4.556 0.020 0.000 0.294 131 H C 1.276 176.635 175.328 0.051 0.000 1.064 131 H CA 0.726 56.803 56.048 0.047 0.000 1.330 131 H CB -0.348 29.434 29.762 0.033 0.000 1.395 131 H HN 0.135 nan 8.280 nan 0.000 0.541 132 K N 0.815 120.928 120.400 -0.479 0.000 2.288 132 K HA 0.128 4.459 4.320 0.020 0.000 0.201 132 K C 0.677 177.234 176.600 -0.070 0.000 1.048 132 K CA 0.414 56.543 56.287 -0.264 0.000 0.956 132 K CB 0.320 32.631 32.500 -0.316 0.000 0.746 132 K HN 0.275 nan 8.250 nan 0.000 0.461 133 I N 1.644 122.202 120.570 -0.021 0.000 2.396 133 I HA 0.025 4.207 4.170 0.020 0.000 0.292 133 I C -0.297 175.866 176.117 0.077 0.000 0.999 133 I CA -0.577 60.751 61.300 0.046 0.000 1.310 133 I CB 0.943 39.006 38.000 0.105 0.000 1.404 133 I HN -0.082 nan 8.210 nan 0.000 0.496 134 D N 6.620 127.053 120.400 0.056 0.000 2.462 134 D HA 0.216 4.868 4.640 0.020 0.000 0.249 134 D C -0.857 175.460 176.300 0.028 0.000 1.117 134 D CA -0.422 53.614 54.000 0.059 0.000 0.900 134 D CB 0.424 41.246 40.800 0.038 0.000 1.039 134 D HN 0.192 nan 8.370 nan 0.000 0.516 135 F N 2.969 122.870 119.950 -0.081 0.000 2.382 135 F HA 0.511 5.049 4.527 0.019 0.000 0.331 135 F C 0.151 175.894 175.800 -0.096 0.000 1.121 135 F CA -0.142 57.748 58.000 -0.184 0.000 1.183 135 F CB 0.639 39.433 39.000 -0.343 0.000 1.207 135 F HN 0.205 nan 8.300 nan 0.000 0.555 136 R N 4.694 124.724 120.500 -0.784 0.000 2.695 136 R HA 0.089 4.441 4.340 0.020 0.000 0.288 136 R C -1.177 174.856 176.300 -0.444 0.000 1.344 136 R CA -0.728 55.169 56.100 -0.339 0.000 1.005 136 R CB 1.543 31.710 30.300 -0.221 0.000 1.233 136 R HN 0.718 nan 8.270 nan 0.000 0.442 137 E N 1.698 121.913 120.200 0.026 0.000 2.392 137 E HA 0.350 4.712 4.350 0.020 0.000 0.264 137 E C 0.078 176.695 176.600 0.028 0.000 1.024 137 E CA 0.548 57.033 56.400 0.141 0.000 0.903 137 E CB 0.785 30.687 29.700 0.336 0.000 0.963 137 E HN 0.779 nan 8.360 nan 0.000 0.432 138 G N 3.512 112.322 108.800 0.017 0.000 2.465 138 G HA2 -0.094 3.878 3.960 0.020 0.000 0.681 138 G HA3 -0.094 3.878 3.960 0.020 0.000 0.681 138 G C -2.879 172.015 174.900 -0.011 0.000 1.340 138 G CA -1.031 44.078 45.100 0.014 0.000 0.884 138 G HN 0.494 nan 8.290 nan 0.000 0.650 139 P HA 0.312 nan 4.420 nan 0.000 0.263 139 P C 0.932 178.239 177.300 0.011 0.000 1.175 139 P CA 0.987 64.106 63.100 0.032 0.000 0.761 139 P CB 0.883 32.608 31.700 0.042 0.000 0.794 140 A N 3.242 126.079 122.820 0.029 0.000 1.984 140 A HA -0.063 4.269 4.320 0.020 0.000 0.214 140 A C 1.822 179.444 177.584 0.063 0.000 1.173 140 A CA 0.642 52.665 52.037 -0.024 0.000 0.673 140 A CB -1.072 17.822 19.000 -0.177 0.000 0.830 140 A HN 0.495 nan 8.150 nan 0.000 0.453 141 L N 0.524 121.860 121.223 0.189 0.000 2.051 141 L HA -0.118 4.234 4.340 0.020 0.000 0.214 141 L C -0.749 176.158 176.870 0.062 0.000 1.076 141 L CA 2.458 57.389 54.840 0.153 0.000 0.758 141 L CB -1.179 40.937 42.059 0.094 0.000 0.890 141 L HN 0.194 nan 8.230 nan 0.000 0.433 142 P HA -0.055 nan 4.420 nan 0.000 0.214 142 P C 2.063 179.370 177.300 0.013 0.000 1.162 142 P CA 1.071 64.184 63.100 0.021 0.000 0.871 142 P CB 0.031 31.742 31.700 0.018 0.000 0.783 143 V N -0.569 119.346 119.914 0.001 0.000 2.453 143 V HA -0.229 3.902 4.120 0.020 0.000 0.252 143 V C 2.350 178.437 176.094 -0.012 0.000 1.068 143 V CA 1.570 63.863 62.300 -0.013 0.000 1.070 143 V CB -1.183 30.614 31.823 -0.042 0.000 0.664 143 V HN 0.049 nan 8.190 nan 0.000 0.461 144 L N -0.259 120.957 121.223 -0.011 0.000 2.044 144 L HA -0.072 4.279 4.340 0.020 0.000 0.205 144 L C 2.207 179.078 176.870 0.001 0.000 1.075 144 L CA 1.837 56.668 54.840 -0.015 0.000 0.747 144 L CB -0.973 41.087 42.059 0.002 0.000 0.903 144 L HN 0.290 nan 8.230 nan 0.000 0.435 145 D N -0.664 119.744 120.400 0.012 0.000 2.104 145 D HA -0.180 4.472 4.640 0.020 0.000 0.194 145 D C 2.068 178.382 176.300 0.023 0.000 0.994 145 D CA 0.938 54.947 54.000 0.015 0.000 0.830 145 D CB 0.191 41.001 40.800 0.016 0.000 0.959 145 D HN 0.292 nan 8.370 nan 0.000 0.452 146 E N 0.565 120.778 120.200 0.022 0.000 2.012 146 E HA -0.160 4.202 4.350 0.020 0.000 0.197 146 E C 2.192 178.817 176.600 0.041 0.000 1.007 146 E CA 0.417 56.834 56.400 0.028 0.000 0.816 146 E CB -0.507 29.207 29.700 0.022 0.000 0.762 146 E HN 0.287 nan 8.360 nan 0.000 0.451 147 M N 0.346 119.970 119.600 0.039 0.000 2.192 147 M HA -0.217 4.274 4.480 0.020 0.000 0.256 147 M C 2.179 178.528 176.300 0.082 0.000 1.076 147 M CA 1.242 56.578 55.300 0.059 0.000 1.075 147 M CB -0.138 32.498 32.600 0.060 0.000 1.368 147 M HN 0.072 nan 8.290 nan 0.000 0.406 148 I N -0.239 120.367 120.570 0.060 0.000 3.291 148 I HA -0.215 3.967 4.170 0.020 0.000 0.279 148 I C 1.622 177.878 176.117 0.232 0.000 1.294 148 I CA 0.438 61.788 61.300 0.083 0.000 1.428 148 I CB -0.166 37.825 38.000 -0.016 0.000 1.070 148 I HN 0.193 nan 8.210 nan 0.000 0.478 149 K N 0.445 120.926 120.400 0.135 0.000 2.025 149 K HA -0.117 4.215 4.320 0.020 0.000 0.207 149 K C 0.606 177.255 176.600 0.081 0.000 1.049 149 K CA 0.903 57.249 56.287 0.099 0.000 0.933 149 K CB -0.564 31.968 32.500 0.054 0.000 0.714 149 K HN 0.213 nan 8.250 nan 0.000 0.438 150 D N 1.140 121.587 120.400 0.079 0.000 2.380 150 D HA 0.137 4.789 4.640 0.020 0.000 0.230 150 D C 0.718 177.010 176.300 -0.013 0.000 1.154 150 D CA 0.180 54.191 54.000 0.018 0.000 0.859 150 D CB 0.954 41.767 40.800 0.021 0.000 1.045 150 D HN 0.223 nan 8.370 nan 0.000 0.495 151 E N 3.577 123.630 120.200 -0.244 0.000 2.492 151 E HA -0.217 4.145 4.350 0.020 0.000 0.204 151 E C 1.268 177.774 176.600 -0.156 0.000 1.073 151 E CA 1.181 57.260 56.400 -0.536 0.000 0.887 151 E CB -0.670 28.726 29.700 -0.506 0.000 0.813 151 E HN 0.602 nan 8.360 nan 0.000 0.562 152 K N -0.351 120.024 120.400 -0.043 0.000 2.365 152 K HA 0.061 4.393 4.320 0.020 0.000 0.197 152 K C 1.183 177.798 176.600 0.025 0.000 1.042 152 K CA 0.508 56.788 56.287 -0.012 0.000 0.987 152 K CB 0.356 32.846 32.500 -0.017 0.000 0.779 152 K HN 0.222 nan 8.250 nan 0.000 0.484 153 N N 0.358 119.118 118.700 0.099 0.000 2.280 153 N HA -0.015 4.737 4.740 0.020 0.000 0.192 153 N C -0.285 175.324 175.510 0.165 0.000 1.109 153 N CA 0.216 53.326 53.050 0.100 0.000 0.855 153 N CB 0.334 38.892 38.487 0.120 0.000 0.974 153 N HN 0.294 nan 8.380 nan 0.000 0.482 154 H N 0.138 119.206 119.070 -0.004 0.000 2.767 154 H HA 0.170 4.738 4.556 0.020 0.000 0.316 154 H C 0.923 176.250 175.328 -0.002 0.000 1.059 154 H CA 0.140 56.193 56.048 0.009 0.000 1.461 154 H CB 0.826 30.591 29.762 0.005 0.000 1.475 154 H HN 0.214 nan 8.280 nan 0.000 0.531 155 G N 2.760 111.615 108.800 0.091 0.000 2.221 155 G HA2 -0.348 3.624 3.960 0.020 0.000 0.265 155 G HA3 -0.348 3.624 3.960 0.020 0.000 0.265 155 G C 0.914 175.820 174.900 0.009 0.000 1.041 155 G CA 0.707 45.840 45.100 0.056 0.000 0.807 155 G HN 0.670 nan 8.290 nan 0.000 0.502 156 S N -1.946 113.726 115.700 -0.047 0.000 2.524 156 S HA 0.422 4.904 4.470 0.020 0.000 0.215 156 S C 0.558 174.938 174.600 -0.366 0.000 0.986 156 S CA -0.131 57.942 58.200 -0.211 0.000 0.911 156 S CB 0.397 63.412 63.200 -0.308 0.000 0.805 156 S HN 0.418 nan 8.310 nan 0.000 0.501 157 Y N 2.108 122.406 120.300 -0.002 0.000 2.342 157 Y HA 0.471 5.033 4.550 0.020 0.000 0.334 157 Y C 0.741 176.655 175.900 0.023 0.000 1.067 157 Y CA -1.084 57.017 58.100 0.001 0.000 1.128 157 Y CB 1.082 39.523 38.460 -0.030 0.000 1.200 157 Y HN 0.010 nan 8.280 nan 0.000 0.464 158 D N 1.548 122.068 120.400 0.200 0.000 2.271 158 D HA -0.017 4.635 4.640 0.020 0.000 0.206 158 D C -0.590 175.864 176.300 0.257 0.000 0.967 158 D CA 1.232 55.333 54.000 0.168 0.000 0.867 158 D CB 0.419 41.292 40.800 0.123 0.000 0.960 158 D HN 0.320 nan 8.370 nan 0.000 0.509 159 F N 0.539 120.536 119.950 0.078 0.000 2.622 159 F HA 0.394 4.932 4.527 0.017 0.000 0.318 159 F C -1.974 173.829 175.800 0.005 0.000 1.135 159 F CA -0.879 57.139 58.000 0.030 0.000 1.015 159 F CB 1.216 40.214 39.000 -0.004 0.000 1.275 159 F HN -0.344 nan 8.300 nan 0.000 0.457 160 I N 6.465 126.595 120.570 -0.734 0.000 2.466 160 I HA 0.369 4.551 4.170 0.020 0.000 0.289 160 I C -1.649 173.951 176.117 -0.862 0.000 1.026 160 I CA -0.843 60.069 61.300 -0.647 0.000 1.078 160 I CB 2.051 39.759 38.000 -0.486 0.000 1.249 160 I HN 0.508 nan 8.210 nan 0.000 0.429 161 F N 7.478 126.953 119.950 -0.791 0.000 2.460 161 F HA 0.588 5.125 4.527 0.016 0.000 0.341 161 F C -0.830 174.699 175.800 -0.451 0.000 1.130 161 F CA -0.799 56.837 58.000 -0.606 0.000 0.962 161 F CB 1.321 40.175 39.000 -0.244 0.000 1.171 161 F HN 0.021 nan 8.300 nan 0.000 0.436 162 V N 5.411 124.705 119.914 -1.035 0.000 2.398 162 V HA 0.350 4.482 4.120 0.020 0.000 0.286 162 V C -0.816 174.738 176.094 -0.900 0.000 1.026 162 V CA -0.439 61.304 62.300 -0.927 0.000 0.868 162 V CB 1.475 32.712 31.823 -0.976 0.000 0.982 162 V HN 0.666 nan 8.190 nan 0.000 0.443 163 D N 3.477 123.572 120.400 -0.509 0.000 3.118 163 D HA 0.581 5.233 4.640 0.020 0.000 0.286 163 D C -0.016 176.294 176.300 0.017 0.000 1.255 163 D CA 0.218 54.109 54.000 -0.182 0.000 0.748 163 D CB 0.948 41.617 40.800 -0.217 0.000 1.332 163 D HN 0.614 nan 8.370 nan 0.000 0.575 164 A N 0.749 123.682 122.820 0.188 0.000 3.981 164 A HA 0.552 4.884 4.320 0.020 0.000 0.153 164 A C 1.130 178.786 177.584 0.120 0.000 1.090 164 A CA 0.406 52.537 52.037 0.157 0.000 0.990 164 A CB -0.096 19.007 19.000 0.172 0.000 1.553 164 A HN 0.251 nan 8.150 nan 0.000 0.696 165 D N -1.299 119.158 120.400 0.094 0.000 2.380 165 D HA -0.188 4.464 4.640 0.020 0.000 0.198 165 D C 1.013 177.108 176.300 -0.343 0.000 1.027 165 D CA 2.402 56.356 54.000 -0.076 0.000 0.880 165 D CB -0.072 40.722 40.800 -0.010 0.000 1.064 165 D HN 0.589 nan 8.370 nan 0.000 0.465 166 K N -2.644 117.495 120.400 -0.434 0.000 2.056 166 K HA -0.121 4.210 4.320 0.020 0.000 0.434 166 K C 0.499 176.714 176.600 -0.642 0.000 0.380 166 K CA 1.148 56.883 56.287 -0.920 0.000 1.928 166 K CB -1.616 30.372 32.500 -0.853 0.000 0.559 166 K HN 0.283 nan 8.250 nan 0.000 0.341 167 D N 0.521 120.533 120.400 -0.646 0.000 2.350 167 D HA -0.042 4.610 4.640 0.020 0.000 0.216 167 D C 0.615 176.617 176.300 -0.496 0.000 0.968 167 D CA 0.701 54.076 54.000 -1.042 0.000 0.894 167 D CB -0.084 39.933 40.800 -1.305 0.000 0.909 167 D HN 0.331 nan 8.370 nan 0.000 0.520 168 N N -0.746 117.755 118.700 -0.331 0.000 2.187 168 N HA -0.009 4.742 4.740 0.020 0.000 0.212 168 N C 0.670 175.976 175.510 -0.339 0.000 1.152 168 N CA -0.284 52.524 53.050 -0.403 0.000 0.872 168 N CB 0.239 38.360 38.487 -0.610 0.000 1.025 168 N HN 0.066 nan 8.380 nan 0.000 0.514 169 Y N 1.529 121.705 120.300 -0.207 0.000 2.128 169 Y HA -0.094 4.467 4.550 0.017 0.000 0.284 169 Y C 2.258 178.140 175.900 -0.029 0.000 1.154 169 Y CA 0.559 58.668 58.100 0.015 0.000 1.149 169 Y CB -0.411 38.033 38.460 -0.027 0.000 0.976 169 Y HN 0.060 nan 8.280 nan 0.000 0.505 170 L N 0.470 121.728 121.223 0.058 0.000 2.079 170 L HA -0.241 4.111 4.340 0.020 0.000 0.210 170 L C 1.823 178.714 176.870 0.035 0.000 1.081 170 L CA 1.681 56.531 54.840 0.016 0.000 0.752 170 L CB -1.183 40.872 42.059 -0.007 0.000 0.896 170 L HN 0.338 nan 8.230 nan 0.000 0.433 171 N N -0.691 117.965 118.700 -0.073 0.000 2.058 171 N HA -0.226 4.526 4.740 0.020 0.000 0.191 171 N C 1.811 177.304 175.510 -0.028 0.000 1.037 171 N CA 1.305 54.288 53.050 -0.111 0.000 0.848 171 N CB -0.542 37.794 38.487 -0.251 0.000 1.021 171 N HN 0.289 nan 8.380 nan 0.000 0.422 172 Y N 0.936 121.271 120.300 0.058 0.000 2.193 172 Y HA -0.182 4.379 4.550 0.018 0.000 0.285 172 Y C 2.594 178.524 175.900 0.049 0.000 1.166 172 Y CA 1.058 59.173 58.100 0.025 0.000 1.181 172 Y CB -1.177 37.287 38.460 0.006 0.000 0.976 172 Y HN 0.307 nan 8.280 nan 0.000 0.520 173 H N 0.651 119.834 119.070 0.188 0.000 2.352 173 H HA -0.112 4.457 4.556 0.022 0.000 0.299 173 H C 1.950 177.313 175.328 0.059 0.000 1.097 173 H CA 1.803 57.935 56.048 0.139 0.000 1.311 173 H CB 0.105 29.904 29.762 0.060 0.000 1.377 173 H HN -0.058 nan 8.280 nan 0.000 0.504 174 K N 0.390 120.774 120.400 -0.027 0.000 2.160 174 K HA -0.114 4.218 4.320 0.020 0.000 0.206 174 K C 2.107 178.639 176.600 -0.112 0.000 1.047 174 K CA 1.243 57.479 56.287 -0.085 0.000 0.930 174 K CB -0.019 32.467 32.500 -0.023 0.000 0.720 174 K HN 0.458 nan 8.250 nan 0.000 0.450 175 R N -0.062 120.393 120.500 -0.075 0.000 2.062 175 R HA 0.110 4.462 4.340 0.020 0.000 0.218 175 R C 2.297 178.519 176.300 -0.130 0.000 1.161 175 R CA 0.079 56.127 56.100 -0.088 0.000 0.994 175 R CB -1.116 29.162 30.300 -0.038 0.000 0.888 175 R HN 0.028 nan 8.270 nan 0.000 0.442 176 L N 1.953 123.113 121.223 -0.106 0.000 2.151 176 L HA -0.181 4.171 4.340 0.020 0.000 0.215 176 L C 2.334 179.122 176.870 -0.138 0.000 1.084 176 L CA 1.249 56.013 54.840 -0.127 0.000 0.764 176 L CB -0.829 41.175 42.059 -0.092 0.000 0.891 176 L HN 0.178 nan 8.230 nan 0.000 0.435 177 I N -0.453 119.986 120.570 -0.217 0.000 2.361 177 I HA -0.253 3.929 4.170 0.020 0.000 0.251 177 I C 1.986 178.035 176.117 -0.114 0.000 1.133 177 I CA 1.441 62.627 61.300 -0.190 0.000 1.413 177 I CB -0.695 37.115 38.000 -0.317 0.000 1.073 177 I HN 0.329 nan 8.210 nan 0.000 0.424 178 D N -0.086 120.226 120.400 -0.148 0.000 2.162 178 D HA -0.071 4.581 4.640 0.020 0.000 0.203 178 D C 2.132 178.338 176.300 -0.157 0.000 0.967 178 D CA 0.599 54.497 54.000 -0.170 0.000 0.840 178 D CB 0.225 40.826 40.800 -0.331 0.000 0.972 178 D HN 0.202 nan 8.370 nan 0.000 0.482 179 L N 1.049 122.200 121.223 -0.119 0.000 2.291 179 L HA 0.019 4.371 4.340 0.020 0.000 0.214 179 L C 1.036 177.984 176.870 0.131 0.000 1.120 179 L CA 0.617 55.474 54.840 0.029 0.000 0.799 179 L CB -1.017 41.098 42.059 0.094 0.000 0.925 179 L HN -0.124 nan 8.230 nan 0.000 0.446 180 V N -0.363 119.585 119.914 0.056 0.000 2.530 180 V HA 0.234 4.366 4.120 0.020 0.000 0.282 180 V C 0.668 176.799 176.094 0.062 0.000 1.048 180 V CA -1.429 60.917 62.300 0.077 0.000 0.997 180 V CB 0.266 32.110 31.823 0.034 0.000 0.987 180 V HN 0.409 nan 8.190 nan 0.000 0.477 181 K N 3.289 123.730 120.400 0.069 0.000 2.380 181 K HA 0.381 4.713 4.320 0.020 0.000 0.267 181 K C -0.392 176.237 176.600 0.048 0.000 0.990 181 K CA -0.655 55.662 56.287 0.049 0.000 0.946 181 K CB 0.875 33.399 32.500 0.040 0.000 0.937 181 K HN 0.464 nan 8.250 nan 0.000 0.491 182 V N 2.609 122.548 119.914 0.041 0.000 2.540 182 V HA 0.147 4.279 4.120 0.020 0.000 0.297 182 V C 1.466 177.586 176.094 0.043 0.000 1.024 182 V CA 1.695 64.020 62.300 0.041 0.000 1.105 182 V CB -0.052 31.792 31.823 0.035 0.000 0.938 182 V HN 1.145 nan 8.190 nan 0.000 0.482 183 G N 3.912 112.742 108.800 0.050 0.000 2.232 183 G HA2 -0.147 3.825 3.960 0.020 0.000 0.226 183 G HA3 -0.147 3.825 3.960 0.020 0.000 0.226 183 G C 0.598 175.537 174.900 0.065 0.000 0.996 183 G CA -0.087 45.045 45.100 0.052 0.000 0.626 183 G HN 1.313 nan 8.290 nan 0.000 0.509 184 G N -0.565 108.277 108.800 0.071 0.000 2.606 184 G HA2 0.605 4.576 3.960 0.020 0.000 0.252 184 G HA3 0.605 4.576 3.960 0.020 0.000 0.252 184 G C 0.079 175.040 174.900 0.102 0.000 1.206 184 G CA 0.537 45.693 45.100 0.093 0.000 0.861 184 G HN 1.537 nan 8.290 nan 0.000 0.561 185 V N 1.456 121.454 119.914 0.140 0.000 2.555 185 V HA 0.743 4.875 4.120 0.020 0.000 0.302 185 V C -0.418 175.674 176.094 -0.004 0.000 1.038 185 V CA -1.086 61.294 62.300 0.133 0.000 0.887 185 V CB 1.325 33.285 31.823 0.229 0.000 0.991 185 V HN 0.564 nan 8.190 nan 0.000 0.434 186 I N 5.663 126.206 120.570 -0.045 0.000 2.441 186 I HA 0.717 4.899 4.170 0.020 0.000 0.295 186 I C 0.629 176.628 176.117 -0.196 0.000 0.994 186 I CA -0.464 60.693 61.300 -0.239 0.000 1.144 186 I CB 1.939 39.858 38.000 -0.135 0.000 1.314 186 I HN 0.839 nan 8.210 nan 0.000 0.445 187 G N 5.249 113.849 108.800 -0.332 0.000 2.544 187 G HA2 0.591 4.563 3.960 0.020 0.000 0.313 187 G HA3 0.591 4.563 3.960 0.020 0.000 0.313 187 G C -1.551 173.140 174.900 -0.348 0.000 1.316 187 G CA -0.273 44.816 45.100 -0.019 0.000 0.944 187 G HN 0.361 nan 8.290 nan 0.000 0.489 188 Y N 1.340 121.605 120.300 -0.058 0.000 2.328 188 Y HA 0.361 4.921 4.550 0.017 0.000 0.337 188 Y C 0.340 176.232 175.900 -0.013 0.000 1.008 188 Y CA -0.702 57.261 58.100 -0.229 0.000 1.129 188 Y CB 1.887 40.222 38.460 -0.207 0.000 1.185 188 Y HN 0.454 nan 8.280 nan 0.000 0.476 189 D N 1.473 121.893 120.400 0.033 0.000 2.253 189 D HA 0.206 4.858 4.640 0.020 0.000 0.249 189 D C -0.388 176.092 176.300 0.301 0.000 1.049 189 D CA -0.286 53.828 54.000 0.189 0.000 0.929 189 D CB 0.550 41.395 40.800 0.074 0.000 1.176 189 D HN 0.642 nan 8.370 nan 0.000 0.437 190 N N 0.357 119.217 118.700 0.267 0.000 2.783 190 N HA -0.185 4.566 4.740 0.020 0.000 0.247 190 N C 0.213 175.889 175.510 0.277 0.000 1.089 190 N CA 1.103 54.324 53.050 0.284 0.000 0.690 190 N CB -1.564 37.122 38.487 0.331 0.000 0.991 190 N HN 0.460 nan 8.380 nan 0.000 0.552 191 T N -3.467 111.225 114.554 0.231 0.000 3.129 191 T HA 0.211 4.573 4.350 0.020 0.000 0.251 191 T C 1.065 175.861 174.700 0.160 0.000 1.117 191 T CA 0.130 62.337 62.100 0.179 0.000 1.034 191 T CB 0.221 69.183 68.868 0.157 0.000 0.968 191 T HN 0.384 nan 8.240 nan 0.000 0.526 192 L N -0.869 120.466 121.223 0.188 0.000 2.766 192 L HA 0.365 4.717 4.340 0.020 0.000 0.242 192 L C 0.787 177.800 176.870 0.238 0.000 1.136 192 L CA -0.593 54.343 54.840 0.159 0.000 0.933 192 L CB -0.105 42.015 42.059 0.102 0.000 1.241 192 L HN 0.495 nan 8.230 nan 0.000 0.522 193 W N 2.946 124.259 121.300 0.021 0.000 7.245 193 W HA -0.443 4.232 4.660 0.025 0.000 0.405 193 W C 1.006 177.539 176.519 0.023 0.000 1.514 193 W CA 0.806 58.161 57.345 0.018 0.000 1.171 193 W CB -0.668 28.799 29.460 0.011 0.000 2.684 193 W HN 0.629 nan 8.180 nan 0.000 1.666 194 N N -0.679 117.987 118.700 -0.058 0.000 3.540 194 N HA -0.222 4.529 4.740 0.020 0.000 0.224 194 N C 0.170 175.649 175.510 -0.051 0.000 0.162 194 N CA 2.873 55.847 53.050 -0.127 0.000 3.550 194 N CB -1.516 36.801 38.487 -0.282 0.000 1.144 194 N HN 0.542 nan 8.380 nan 0.000 0.272 195 G N -1.198 107.576 108.800 -0.045 0.000 2.739 195 G HA2 0.549 4.521 3.960 0.020 0.000 0.291 195 G HA3 0.549 4.521 3.960 0.020 0.000 0.291 195 G C -0.078 174.872 174.900 0.083 0.000 1.478 195 G CA 0.642 45.749 45.100 0.013 0.000 1.062 195 G HN 0.808 nan 8.290 nan 0.000 0.532 196 S N -0.037 115.717 115.700 0.091 0.000 3.082 196 S HA 0.195 4.677 4.470 0.020 0.000 0.253 196 S C 0.521 175.154 174.600 0.055 0.000 0.961 196 S CA 0.344 58.606 58.200 0.104 0.000 1.129 196 S CB 0.240 63.518 63.200 0.129 0.000 1.083 196 S HN 1.479 nan 8.310 nan 0.000 0.605 197 V N -1.829 118.109 119.914 0.040 0.000 3.157 197 V HA 0.567 4.699 4.120 0.020 0.000 0.361 197 V C 0.181 176.286 176.094 0.018 0.000 1.421 197 V CA -0.329 61.985 62.300 0.024 0.000 1.213 197 V CB -0.125 31.710 31.823 0.020 0.000 1.164 197 V HN 0.327 nan 8.190 nan 0.000 0.559 198 V N 2.197 122.125 119.914 0.023 0.000 2.583 198 V HA 0.810 4.942 4.120 0.020 0.000 0.287 198 V C 1.136 177.237 176.094 0.012 0.000 1.051 198 V CA 0.460 62.770 62.300 0.017 0.000 1.010 198 V CB 1.132 32.968 31.823 0.021 0.000 0.988 198 V HN 1.093 nan 8.190 nan 0.000 0.478 199 A N 7.440 130.264 122.820 0.008 0.000 2.584 199 A HA 0.268 4.599 4.320 0.020 0.000 0.239 199 A C -1.336 176.251 177.584 0.006 0.000 1.043 199 A CA -0.099 51.941 52.037 0.005 0.000 0.756 199 A CB -0.451 18.551 19.000 0.003 0.000 0.963 199 A HN 0.876 nan 8.150 nan 0.000 0.511 200 P HA -0.141 nan 4.420 nan 0.000 0.215 200 P C -1.037 176.264 177.300 0.002 0.000 1.157 200 P CA 1.620 64.720 63.100 0.001 0.000 0.868 200 P CB -0.687 31.011 31.700 -0.004 0.000 0.788 201 P HA -0.167 nan 4.420 nan 0.000 0.216 201 P C 0.290 177.593 177.300 0.004 0.000 1.150 201 P CA 1.212 64.312 63.100 0.001 0.000 0.837 201 P CB -0.653 31.047 31.700 0.000 0.000 0.786 202 D N 0.234 120.637 120.400 0.005 0.000 2.497 202 D HA 0.075 4.727 4.640 0.020 0.000 0.285 202 D C 1.427 177.733 176.300 0.011 0.000 1.452 202 D CA 0.328 54.332 54.000 0.007 0.000 1.132 202 D CB 0.007 40.811 40.800 0.008 0.000 1.132 202 D HN 0.099 nan 8.370 nan 0.000 0.555 203 A N 4.915 127.741 122.820 0.010 0.000 1.972 203 A HA -0.028 4.304 4.320 0.020 0.000 0.219 203 A C -0.912 176.683 177.584 0.019 0.000 1.169 203 A CA 0.207 52.252 52.037 0.014 0.000 0.635 203 A CB -1.083 17.924 19.000 0.011 0.000 0.810 203 A HN 0.541 nan 8.150 nan 0.000 0.446 204 P HA 0.167 nan 4.420 nan 0.000 0.237 204 P C -1.032 176.281 177.300 0.022 0.000 1.149 204 P CA 1.109 64.218 63.100 0.015 0.000 1.254 204 P CB -0.319 31.385 31.700 0.008 0.000 1.382 205 L N 3.137 124.380 121.223 0.034 0.000 2.969 205 L HA 0.181 4.533 4.340 0.020 0.000 0.250 205 L C 0.216 177.131 176.870 0.075 0.000 0.953 205 L CA -0.685 54.187 54.840 0.053 0.000 1.066 205 L CB 1.472 43.568 42.059 0.063 0.000 1.497 205 L HN 0.238 nan 8.230 nan 0.000 0.512 206 R N 2.355 122.905 120.500 0.083 0.000 2.638 206 R HA 0.040 4.392 4.340 0.020 0.000 0.268 206 R C 0.688 177.083 176.300 0.159 0.000 1.006 206 R CA -0.490 55.673 56.100 0.107 0.000 1.088 206 R CB 0.736 31.101 30.300 0.108 0.000 0.950 206 R HN 0.403 nan 8.270 nan 0.000 0.419 207 K N 1.967 122.449 120.400 0.137 0.000 2.228 207 K HA -0.255 4.077 4.320 0.020 0.000 0.205 207 K C 1.741 178.479 176.600 0.229 0.000 1.045 207 K CA 1.747 58.122 56.287 0.146 0.000 0.931 207 K CB -0.432 32.124 32.500 0.093 0.000 0.727 207 K HN 0.646 nan 8.250 nan 0.000 0.458 208 Y N 1.230 121.622 120.300 0.153 0.000 2.200 208 Y HA -0.213 4.347 4.550 0.016 0.000 0.290 208 Y C 2.157 178.338 175.900 0.468 0.000 1.137 208 Y CA 1.570 59.828 58.100 0.264 0.000 1.163 208 Y CB -0.134 38.449 38.460 0.204 0.000 0.988 208 Y HN -0.092 nan 8.280 nan 0.000 0.518 209 V N 0.318 120.542 119.914 0.516 0.000 2.488 209 V HA -0.123 4.009 4.120 0.020 0.000 0.246 209 V C 2.364 178.791 176.094 0.555 0.000 1.046 209 V CA 2.048 64.692 62.300 0.574 0.000 1.053 209 V CB -0.751 31.200 31.823 0.212 0.000 0.679 209 V HN 0.440 nan 8.190 nan 0.000 0.458 210 R N -1.184 119.503 120.500 0.311 0.000 2.092 210 R HA -0.194 4.158 4.340 0.020 0.000 0.231 210 R C 2.315 178.691 176.300 0.126 0.000 1.119 210 R CA 2.053 58.272 56.100 0.197 0.000 0.970 210 R CB -0.745 29.631 30.300 0.126 0.000 0.864 210 R HN 0.717 nan 8.270 nan 0.000 0.440 211 Y N -0.112 120.188 120.300 -0.001 0.000 2.181 211 Y HA -0.246 4.315 4.550 0.019 0.000 0.288 211 Y C 1.212 176.989 175.900 -0.206 0.000 1.146 211 Y CA 1.770 59.776 58.100 -0.156 0.000 1.164 211 Y CB -0.222 38.075 38.460 -0.272 0.000 0.982 211 Y HN 0.097 nan 8.280 nan 0.000 0.515 212 Y N -0.063 120.164 120.300 -0.121 0.000 2.490 212 Y HA 0.064 4.626 4.550 0.019 0.000 0.285 212 Y C 2.611 178.178 175.900 -0.555 0.000 1.117 212 Y CA 0.901 58.763 58.100 -0.397 0.000 1.262 212 Y CB -0.387 37.673 38.460 -0.666 0.000 1.043 212 Y HN 0.051 nan 8.280 nan 0.000 0.553 213 R N 0.810 121.201 120.500 -0.181 0.000 2.091 213 R HA -0.206 4.146 4.340 0.020 0.000 0.238 213 R C 1.085 177.266 176.300 -0.198 0.000 1.136 213 R CA 2.331 58.351 56.100 -0.134 0.000 0.959 213 R CB -0.272 30.145 30.300 0.195 0.000 0.856 213 R HN 0.274 nan 8.270 nan 0.000 0.437 214 D N -0.337 119.893 120.400 -0.283 0.000 2.149 214 D HA -0.169 4.483 4.640 0.020 0.000 0.198 214 D C 1.563 177.585 176.300 -0.463 0.000 0.990 214 D CA 1.521 55.279 54.000 -0.404 0.000 0.839 214 D CB -0.226 40.224 40.800 -0.583 0.000 0.948 214 D HN 0.244 nan 8.370 nan 0.000 0.460 215 F N 0.187 119.928 119.950 -0.349 0.000 2.146 215 F HA -0.107 4.430 4.527 0.017 0.000 0.298 215 F C 2.436 178.059 175.800 -0.294 0.000 1.096 215 F CA 0.477 58.284 58.000 -0.323 0.000 1.275 215 F CB -0.759 38.018 39.000 -0.371 0.000 1.008 215 F HN -0.139 nan 8.300 nan 0.000 0.480 216 V N 0.385 120.198 119.914 -0.170 0.000 2.343 216 V HA -0.295 3.837 4.120 0.020 0.000 0.247 216 V C 2.396 178.428 176.094 -0.103 0.000 1.051 216 V CA 1.622 63.813 62.300 -0.182 0.000 1.036 216 V CB -0.767 30.901 31.823 -0.259 0.000 0.654 216 V HN 0.320 nan 8.190 nan 0.000 0.451 217 L N -0.028 121.130 121.223 -0.108 0.000 2.046 217 L HA -0.220 4.132 4.340 0.020 0.000 0.208 217 L C 2.673 179.488 176.870 -0.092 0.000 1.077 217 L CA 2.203 56.994 54.840 -0.082 0.000 0.747 217 L CB -0.599 41.406 42.059 -0.090 0.000 0.896 217 L HN 0.485 nan 8.230 nan 0.000 0.432 218 E N 0.477 120.604 120.200 -0.121 0.000 2.072 218 E HA -0.248 4.114 4.350 0.020 0.000 0.191 218 E C 2.348 178.892 176.600 -0.093 0.000 0.985 218 E CA 0.946 57.280 56.400 -0.110 0.000 0.801 218 E CB -0.052 29.569 29.700 -0.132 0.000 0.750 218 E HN 0.396 nan 8.360 nan 0.000 0.452 219 L N 1.411 122.580 121.223 -0.089 0.000 2.012 219 L HA -0.226 4.126 4.340 0.020 0.000 0.210 219 L C 1.750 178.536 176.870 -0.140 0.000 1.073 219 L CA 2.014 56.785 54.840 -0.116 0.000 0.748 219 L CB -1.021 40.989 42.059 -0.081 0.000 0.891 219 L HN 0.209 nan 8.230 nan 0.000 0.431 220 N N 0.656 119.298 118.700 -0.096 0.000 2.043 220 N HA -0.211 4.541 4.740 0.020 0.000 0.193 220 N C 1.739 177.204 175.510 -0.075 0.000 1.037 220 N CA 1.537 54.542 53.050 -0.076 0.000 0.851 220 N CB -0.308 38.156 38.487 -0.038 0.000 1.027 220 N HN 0.357 nan 8.380 nan 0.000 0.422 221 K N 0.761 121.120 120.400 -0.067 0.000 2.020 221 K HA -0.088 4.244 4.320 0.020 0.000 0.212 221 K C 2.124 178.686 176.600 -0.064 0.000 1.050 221 K CA 1.483 57.736 56.287 -0.057 0.000 0.929 221 K CB -0.323 32.143 32.500 -0.056 0.000 0.714 221 K HN 0.170 nan 8.250 nan 0.000 0.443 222 A N 1.385 124.157 122.820 -0.081 0.000 1.884 222 A HA -0.222 4.109 4.320 0.020 0.000 0.219 222 A C 2.107 179.630 177.584 -0.101 0.000 1.197 222 A CA 1.611 53.599 52.037 -0.083 0.000 0.637 222 A CB -0.734 18.207 19.000 -0.097 0.000 0.827 222 A HN 0.167 nan 8.150 nan 0.000 0.450 223 L N -0.548 120.576 121.223 -0.165 0.000 2.046 223 L HA -0.103 4.248 4.340 0.020 0.000 0.208 223 L C 2.948 179.767 176.870 -0.084 0.000 1.077 223 L CA 1.932 56.658 54.840 -0.190 0.000 0.747 223 L CB -1.100 40.804 42.059 -0.258 0.000 0.896 223 L HN 0.424 nan 8.230 nan 0.000 0.432 224 A N -1.705 121.078 122.820 -0.061 0.000 2.019 224 A HA -0.116 4.216 4.320 0.020 0.000 0.219 224 A C 2.187 179.761 177.584 -0.015 0.000 1.164 224 A CA 1.746 53.766 52.037 -0.028 0.000 0.644 224 A CB -0.512 18.474 19.000 -0.024 0.000 0.805 224 A HN 0.257 nan 8.150 nan 0.000 0.449 225 V N 0.218 120.120 119.914 -0.020 0.000 3.590 225 V HA 0.006 4.138 4.120 0.020 0.000 0.265 225 V C 0.492 176.590 176.094 0.006 0.000 1.239 225 V CA 0.112 62.408 62.300 -0.007 0.000 1.117 225 V CB -0.282 31.534 31.823 -0.012 0.000 0.818 225 V HN 0.476 nan 8.190 nan 0.000 0.451 226 D N 1.459 121.865 120.400 0.010 0.000 2.451 226 D HA 0.016 4.668 4.640 0.020 0.000 0.254 226 D C -1.468 174.860 176.300 0.047 0.000 1.204 226 D CA -1.142 52.883 54.000 0.043 0.000 0.896 226 D CB 1.910 42.760 40.800 0.083 0.000 1.136 226 D HN 0.153 nan 8.370 nan 0.000 0.499 227 P HA -0.054 nan 4.420 nan 0.000 0.218 227 P C 0.876 178.202 177.300 0.044 0.000 1.149 227 P CA 0.914 64.036 63.100 0.036 0.000 0.817 227 P CB 0.252 31.970 31.700 0.029 0.000 0.785 228 R N -0.571 119.963 120.500 0.058 0.000 2.313 228 R HA 0.192 4.544 4.340 0.020 0.000 0.199 228 R C 1.255 177.600 176.300 0.074 0.000 0.958 228 R CA 0.360 56.496 56.100 0.059 0.000 1.047 228 R CB -0.476 29.856 30.300 0.053 0.000 0.955 228 R HN 0.358 nan 8.270 nan 0.000 0.481 229 I N -4.356 116.264 120.570 0.084 0.000 3.457 229 I HA 0.389 4.571 4.170 0.020 0.000 0.307 229 I C 0.214 176.373 176.117 0.071 0.000 1.138 229 I CA -1.048 60.307 61.300 0.091 0.000 0.974 229 I CB 1.850 39.928 38.000 0.129 0.000 1.324 229 I HN -0.327 nan 8.210 nan 0.000 0.485 230 E N 1.215 121.459 120.200 0.074 0.000 2.290 230 E HA 0.341 4.702 4.350 0.020 0.000 0.195 230 E C 0.386 177.024 176.600 0.062 0.000 0.938 230 E CA 0.939 57.376 56.400 0.063 0.000 1.018 230 E CB 0.773 30.512 29.700 0.065 0.000 1.042 230 E HN 0.778 nan 8.360 nan 0.000 0.483 231 I N -0.814 119.803 120.570 0.078 0.000 8.785 231 I HA -0.236 3.945 4.170 0.020 0.000 0.126 231 I C -1.021 175.141 176.117 0.075 0.000 1.862 231 I CA -0.116 61.231 61.300 0.079 0.000 2.038 231 I CB -0.874 37.157 38.000 0.052 0.000 3.895 231 I HN 0.305 nan 8.210 nan 0.000 0.169 232 C N 8.441 127.795 119.300 0.090 0.000 2.620 232 C HA 0.673 5.145 4.460 0.020 0.000 0.356 232 C C 0.017 175.056 174.990 0.082 0.000 1.082 232 C CA -0.644 58.423 59.018 0.082 0.000 1.293 232 C CB 1.002 28.801 27.740 0.098 0.000 1.836 232 C HN 0.818 nan 8.230 nan 0.000 0.453 233 M N 6.378 126.014 119.600 0.059 0.000 2.105 233 M HA 0.381 4.873 4.480 0.020 0.000 0.350 233 M C -0.726 175.589 176.300 0.026 0.000 1.308 233 M CA 0.226 55.558 55.300 0.053 0.000 1.108 233 M CB 0.739 33.367 32.600 0.046 0.000 1.622 233 M HN 0.525 nan 8.290 nan 0.000 0.468 234 L N 6.677 127.899 121.223 -0.002 0.000 2.307 234 L HA 0.427 4.779 4.340 0.020 0.000 0.284 234 L C -1.665 175.169 176.870 -0.060 0.000 1.023 234 L CA -1.703 53.094 54.840 -0.071 0.000 0.810 234 L CB 1.475 43.396 42.059 -0.231 0.000 1.231 234 L HN 0.444 nan 8.230 nan 0.000 0.423 235 P HA 0.062 nan 4.420 nan 0.000 0.228 235 P C -0.392 176.901 177.300 -0.012 0.000 1.748 235 P CA 0.105 63.202 63.100 -0.005 0.000 0.909 235 P CB 0.214 31.921 31.700 0.013 0.000 1.882 236 V N 0.628 120.504 119.914 -0.063 0.000 2.472 236 V HA 0.545 4.676 4.120 0.020 0.000 0.290 236 V C 1.314 177.440 176.094 0.053 0.000 1.037 236 V CA 0.952 63.219 62.300 -0.055 0.000 0.908 236 V CB 0.870 32.526 31.823 -0.277 0.000 0.985 236 V HN 0.672 nan 8.190 nan 0.000 0.454 237 G N 5.247 114.134 108.800 0.144 0.000 2.591 237 G HA2 -0.352 3.620 3.960 0.020 0.000 0.298 237 G HA3 -0.352 3.620 3.960 0.020 0.000 0.298 237 G C 0.448 175.408 174.900 0.099 0.000 1.195 237 G CA 0.769 45.968 45.100 0.165 0.000 0.989 237 G HN 0.823 nan 8.290 nan 0.000 0.551 238 D N 2.103 122.567 120.400 0.107 0.000 2.491 238 D HA 0.492 5.144 4.640 0.020 0.000 0.228 238 D C 0.725 177.096 176.300 0.119 0.000 1.183 238 D CA 1.680 55.731 54.000 0.085 0.000 0.827 238 D CB -0.679 40.171 40.800 0.084 0.000 0.989 238 D HN 1.931 nan 8.370 nan 0.000 0.494 239 G N 0.724 109.588 108.800 0.107 0.000 3.421 239 G HA2 -0.123 3.849 3.960 0.020 0.000 0.686 239 G HA3 -0.123 3.849 3.960 0.020 0.000 0.686 239 G C -0.640 174.347 174.900 0.144 0.000 1.056 239 G CA -0.578 44.585 45.100 0.106 0.000 0.891 239 G HN 0.220 nan 8.290 nan 0.000 0.514 240 I N 1.748 122.385 120.570 0.111 0.000 2.466 240 I HA 0.460 4.642 4.170 0.020 0.000 0.289 240 I C 0.254 176.468 176.117 0.161 0.000 1.026 240 I CA -0.820 60.588 61.300 0.180 0.000 1.078 240 I CB 2.528 40.647 38.000 0.199 0.000 1.249 240 I HN 0.398 nan 8.210 nan 0.000 0.429 241 T N 6.608 121.292 114.554 0.217 0.000 2.801 241 T HA 0.427 4.789 4.350 0.020 0.000 0.306 241 T C 0.101 174.947 174.700 0.243 0.000 1.020 241 T CA -0.370 61.847 62.100 0.195 0.000 0.948 241 T CB 0.229 69.198 68.868 0.169 0.000 0.962 241 T HN 0.162 nan 8.240 nan 0.000 0.465 242 I N 3.151 123.856 120.570 0.226 0.000 2.441 242 I HA 0.232 4.414 4.170 0.020 0.000 0.287 242 I C 0.351 176.583 176.117 0.192 0.000 1.049 242 I CA -0.580 60.866 61.300 0.244 0.000 1.381 242 I CB 0.372 38.536 38.000 0.273 0.000 1.409 242 I HN 0.650 nan 8.210 nan 0.000 0.523 243 C N 6.696 126.107 119.300 0.184 0.000 2.369 243 C HA 0.512 4.983 4.460 0.020 0.000 0.322 243 C C 0.585 175.659 174.990 0.139 0.000 1.258 243 C CA -0.919 58.196 59.018 0.162 0.000 1.487 243 C CB 1.541 29.407 27.740 0.209 0.000 2.165 243 C HN 0.733 nan 8.230 nan 0.000 0.483 244 R N 2.430 123.001 120.500 0.119 0.000 2.338 244 R HA 0.431 4.783 4.340 0.020 0.000 0.317 244 R C -0.062 176.293 176.300 0.092 0.000 0.968 244 R CA -0.471 55.690 56.100 0.101 0.000 0.849 244 R CB 0.696 31.049 30.300 0.088 0.000 1.128 244 R HN 0.843 nan 8.270 nan 0.000 0.448 245 R N 5.653 126.203 120.500 0.083 0.000 2.316 245 R HA 0.093 4.445 4.340 0.020 0.000 0.314 245 R C 1.031 177.366 176.300 0.058 0.000 1.069 245 R CA 0.044 56.187 56.100 0.072 0.000 0.959 245 R CB 0.423 30.758 30.300 0.059 0.000 0.987 245 R HN 0.806 nan 8.270 nan 0.000 0.446 246 I N 1.344 121.947 120.570 0.054 0.000 3.265 246 I HA 0.174 4.356 4.170 0.020 0.000 0.282 246 I C 0.112 176.251 176.117 0.037 0.000 1.207 246 I CA 0.065 61.391 61.300 0.044 0.000 1.449 246 I CB 0.016 38.041 38.000 0.043 0.000 1.121 246 I HN 0.479 nan 8.210 nan 0.000 0.442 247 K N 0.000 120.422 120.400 0.037 0.000 2.780 247 K HA 0.000 4.332 4.320 0.020 0.000 0.191 247 K CA 0.000 56.306 56.287 0.031 0.000 0.838 247 K CB 0.000 32.516 32.500 0.027 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543