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 2p0k_1_A DATA FIRST_RESID 27 DATA SEQUENCE HFTWDKYLKE TCSVPAPVHC FKQSYTPPSN EFKISMKLEA QDPRNTTSTC DATA SEQUENCE IATVVGLTGA RLRLRLDGSD NKNDFWRLVD SAEIQPIGNC EKNGGMLQPP DATA SEQUENCE LGFRLNASSW PMFLLKTLNG AEMAPIRIFH KEPPSPSHNF FKMGMKLEAV DATA SEQUENCE DRKNPHFICP ATIGEVRGSE VLVTFDGWRG AFDYWCRFDS RDIFPVGWCS DATA SEQUENCE LTGDNLQPP 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.343 175.328 0.025 0.000 0.993 27 H CA 0.000 56.064 56.048 0.026 0.000 1.023 27 H CB 0.000 nan 29.762 nan 0.000 1.292 28 F N 3.035 122.925 119.950 -0.100 0.000 2.578 28 F HA 0.482 5.009 4.527 0.000 0.000 0.376 28 F C 0.199 175.921 175.800 -0.131 0.000 1.085 28 F CA 1.297 59.200 58.000 -0.163 0.000 1.260 28 F CB 0.850 39.688 39.000 -0.269 0.000 1.095 28 F HN 0.737 nan 8.300 nan 0.000 0.573 29 T N 6.341 120.396 114.554 -0.832 0.000 2.921 29 T HA 0.071 4.421 4.350 0.000 0.000 0.297 29 T C 0.192 174.418 174.700 -0.791 0.000 1.013 29 T CA -0.431 61.363 62.100 -0.510 0.000 0.990 29 T CB 0.956 69.696 68.868 -0.213 0.000 1.023 29 T HN 0.805 nan 8.240 nan 0.000 0.447 30 W N 1.488 122.586 121.300 -0.336 0.000 2.342 30 W HA -0.133 4.527 4.660 0.000 0.000 0.297 30 W C 1.864 178.339 176.519 -0.073 0.000 1.213 30 W CA 0.828 58.112 57.345 -0.102 0.000 1.251 30 W CB 0.072 29.605 29.460 0.122 0.000 1.136 30 W HN 0.738 nan 8.180 nan 0.000 0.526 31 D N 0.050 120.535 120.400 0.143 0.000 2.092 31 D HA -0.212 4.428 4.640 0.000 0.000 0.193 31 D C 1.911 178.226 176.300 0.025 0.000 0.994 31 D CA 1.566 55.613 54.000 0.078 0.000 0.828 31 D CB -0.410 40.412 40.800 0.036 0.000 0.963 31 D HN -0.034 nan 8.370 nan 0.000 0.450 32 K N -0.276 120.094 120.400 -0.049 0.000 2.097 32 K HA -0.146 4.174 4.320 0.000 0.000 0.205 32 K C 2.119 178.698 176.600 -0.034 0.000 1.050 32 K CA 0.822 57.074 56.287 -0.059 0.000 0.938 32 K CB -0.788 31.654 32.500 -0.096 0.000 0.718 32 K HN 0.127 nan 8.250 nan 0.000 0.442 33 Y N 0.825 120.968 120.300 -0.262 0.000 2.145 33 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 33 Y C 1.628 177.528 175.900 0.001 0.000 1.145 33 Y CA 1.732 59.708 58.100 -0.207 0.000 1.148 33 Y CB -0.240 37.942 38.460 -0.462 0.000 0.981 33 Y HN 0.018 nan 8.280 nan 0.000 0.507 34 L N -0.188 121.083 121.223 0.079 0.000 2.093 34 L HA -0.232 4.108 4.340 0.000 0.000 0.208 34 L C 2.520 179.370 176.870 -0.032 0.000 1.085 34 L CA 1.474 56.339 54.840 0.041 0.000 0.755 34 L CB -0.503 41.650 42.059 0.157 0.000 0.904 34 L HN 0.115 nan 8.230 nan 0.000 0.435 35 K N 0.084 120.475 120.400 -0.016 0.000 2.002 35 K HA -0.210 4.110 4.320 0.000 0.000 0.209 35 K C 2.014 178.585 176.600 -0.049 0.000 1.048 35 K CA 1.619 57.892 56.287 -0.025 0.000 0.930 35 K CB -0.183 32.308 32.500 -0.015 0.000 0.714 35 K HN 0.362 nan 8.250 nan 0.000 0.438 36 E N -0.096 120.066 120.200 -0.064 0.000 2.085 36 E HA -0.152 4.198 4.350 0.000 0.000 0.194 36 E C 1.771 178.311 176.600 -0.101 0.000 0.994 36 E CA 1.779 58.140 56.400 -0.065 0.000 0.801 36 E CB -0.029 29.645 29.700 -0.042 0.000 0.743 36 E HN 0.437 nan 8.360 nan 0.000 0.453 37 T N -2.556 111.883 114.554 -0.193 0.000 3.107 37 T HA 0.069 4.419 4.350 0.000 0.000 0.249 37 T C 0.931 175.561 174.700 -0.116 0.000 1.096 37 T CA 0.008 61.986 62.100 -0.203 0.000 1.012 37 T CB -0.597 68.024 68.868 -0.412 0.000 0.977 37 T HN 0.208 nan 8.240 nan 0.000 0.527 38 C N 2.040 121.292 119.300 -0.081 0.000 4.028 38 C HA -0.115 4.345 4.460 0.000 0.000 0.300 38 C C 0.775 175.745 174.990 -0.033 0.000 1.399 38 C CA 0.180 59.173 59.018 -0.043 0.000 2.051 38 C CB -3.233 24.489 27.740 -0.030 0.000 1.318 38 C HN 0.725 nan 8.230 nan 0.000 0.696 39 S N -1.328 114.351 115.700 -0.034 0.000 2.751 39 S HA 0.869 5.339 4.470 0.000 0.000 0.310 39 S C -0.155 174.457 174.600 0.020 0.000 1.128 39 S CA -0.679 57.517 58.200 -0.006 0.000 0.931 39 S CB 2.035 65.230 63.200 -0.009 0.000 1.177 39 S HN 0.339 nan 8.310 nan 0.000 0.530 40 V N 2.789 122.723 119.914 0.034 0.000 2.760 40 V HA 0.502 4.622 4.120 0.000 0.000 0.309 40 V C -2.547 173.564 176.094 0.027 0.000 1.077 40 V CA -1.936 60.378 62.300 0.024 0.000 0.910 40 V CB 1.946 33.777 31.823 0.014 0.000 1.008 40 V HN 0.685 nan 8.190 nan 0.000 0.424 41 P HA 0.341 nan 4.420 nan 0.000 0.279 41 P C -0.474 176.831 177.300 0.008 0.000 1.239 41 P CA -0.199 62.878 63.100 -0.039 0.000 0.789 41 P CB 1.177 32.798 31.700 -0.131 0.000 0.933 42 A N 5.216 128.094 122.820 0.097 0.000 2.548 42 A HA 0.286 4.606 4.320 0.000 0.000 0.247 42 A C -1.942 175.688 177.584 0.077 0.000 1.067 42 A CA -0.738 51.375 52.037 0.125 0.000 0.757 42 A CB -1.514 17.674 19.000 0.314 0.000 0.996 42 A HN 0.415 nan 8.150 nan 0.000 0.504 43 P HA 0.078 nan 4.420 nan 0.000 0.269 43 P C 1.341 178.531 177.300 -0.183 0.000 1.217 43 P CA 0.116 63.045 63.100 -0.286 0.000 0.783 43 P CB 0.368 31.676 31.700 -0.653 0.000 0.898 44 V N -0.054 119.706 119.914 -0.257 0.000 2.594 44 V HA -0.257 3.863 4.120 0.000 0.000 0.253 44 V C 1.875 178.005 176.094 0.060 0.000 1.069 44 V CA 1.969 64.199 62.300 -0.116 0.000 1.082 44 V CB -2.050 29.491 31.823 -0.470 0.000 0.680 44 V HN 0.719 nan 8.190 nan 0.000 0.469 45 H N -1.489 117.489 119.070 -0.154 0.000 2.561 45 H HA -0.021 4.535 4.556 0.000 0.000 0.278 45 H C 1.936 176.967 175.328 -0.495 0.000 1.014 45 H CA 0.930 56.840 56.048 -0.231 0.000 1.211 45 H CB -0.532 28.952 29.762 -0.464 0.000 1.365 45 H HN 0.512 nan 8.280 nan 0.000 0.594 46 C N 0.636 119.792 119.300 -0.240 0.000 2.456 46 C HA 0.087 4.547 4.460 0.000 0.000 0.279 46 C C 0.596 175.238 174.990 -0.579 0.000 1.427 46 C CA 0.058 58.624 59.018 -0.752 0.000 1.778 46 C CB -1.343 25.382 27.740 -1.692 0.000 1.842 46 C HN 0.357 nan 8.230 nan 0.000 0.531 47 F N 0.093 120.029 119.950 -0.024 0.000 2.492 47 F HA 0.319 4.846 4.527 0.000 0.000 0.327 47 F C 0.530 176.399 175.800 0.114 0.000 1.079 47 F CA -0.855 57.212 58.000 0.112 0.000 0.967 47 F CB 0.769 39.808 39.000 0.065 0.000 1.169 47 F HN -0.275 nan 8.300 nan 0.000 0.472 48 K N 2.768 123.331 120.400 0.272 0.000 2.502 48 K HA 0.175 4.495 4.320 0.000 0.000 0.244 48 K C -0.982 175.684 176.600 0.110 0.000 1.249 48 K CA -0.087 56.297 56.287 0.161 0.000 1.193 48 K CB -0.206 32.352 32.500 0.098 0.000 1.674 48 K HN 0.501 nan 8.250 nan 0.000 0.302 49 Q N 0.990 120.884 119.800 0.157 0.000 2.315 49 Q HA 0.130 4.470 4.340 0.000 0.000 0.273 49 Q C -0.752 175.405 176.000 0.261 0.000 1.053 49 Q CA -0.611 55.258 55.803 0.109 0.000 0.817 49 Q CB 2.033 30.697 28.738 -0.124 0.000 1.326 49 Q HN 0.571 nan 8.270 nan 0.000 0.423 50 S N 1.053 116.930 115.700 0.295 0.000 2.568 50 S HA 0.165 4.635 4.470 0.000 0.000 0.282 50 S C 0.627 175.495 174.600 0.446 0.000 1.338 50 S CA -0.168 58.187 58.200 0.258 0.000 1.045 50 S CB 0.409 63.731 63.200 0.202 0.000 0.873 50 S HN 0.479 nan 8.310 nan 0.000 0.516 51 Y N 1.348 121.743 120.300 0.158 0.000 2.373 51 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 51 Y C 1.422 177.368 175.900 0.077 0.000 1.129 51 Y CA 0.097 58.268 58.100 0.119 0.000 1.226 51 Y CB -1.066 37.435 38.460 0.068 0.000 1.000 51 Y HN 0.574 nan 8.280 nan 0.000 0.549 52 T N 3.467 118.150 114.554 0.214 0.000 2.770 52 T HA 0.313 4.663 4.350 0.000 0.000 0.297 52 T C -2.593 172.137 174.700 0.049 0.000 0.997 52 T CA -1.558 60.590 62.100 0.081 0.000 0.949 52 T CB 1.612 70.514 68.868 0.056 0.000 0.941 52 T HN -0.194 nan 8.240 nan 0.000 0.457 53 P HA 0.156 nan 4.420 nan 0.000 0.267 53 P C -2.286 174.967 177.300 -0.079 0.000 1.200 53 P CA -1.148 61.876 63.100 -0.127 0.000 0.772 53 P CB -0.263 31.123 31.700 -0.524 0.000 0.855 54 P HA 0.039 nan 4.420 nan 0.000 0.271 54 P C -0.409 176.755 177.300 -0.227 0.000 1.218 54 P CA -0.072 62.889 63.100 -0.230 0.000 0.780 54 P CB 0.479 32.018 31.700 -0.269 0.000 0.901 55 S N 1.530 117.069 115.700 -0.269 0.000 2.580 55 S HA 0.186 4.656 4.470 0.000 0.000 0.274 55 S C 0.235 174.832 174.600 -0.005 0.000 1.329 55 S CA -0.671 57.479 58.200 -0.084 0.000 1.036 55 S CB 0.211 63.413 63.200 0.003 0.000 0.919 55 S HN 0.491 nan 8.310 nan 0.000 0.515 56 N N 1.096 119.825 118.700 0.048 0.000 2.511 56 N HA 0.227 4.968 4.740 0.000 0.000 0.249 56 N C -0.497 175.084 175.510 0.119 0.000 0.971 56 N CA -0.434 52.699 53.050 0.138 0.000 0.938 56 N CB 1.049 39.597 38.487 0.102 0.000 1.131 56 N HN 0.785 nan 8.380 nan 0.000 0.505 57 E N 2.094 122.351 120.200 0.094 0.000 2.501 57 E HA 0.156 4.506 4.350 0.000 0.000 0.200 57 E C -0.373 176.148 176.600 -0.130 0.000 1.016 57 E CA -0.257 56.119 56.400 -0.039 0.000 0.921 57 E CB 0.253 29.894 29.700 -0.098 0.000 1.034 57 E HN 0.468 nan 8.360 nan 0.000 0.468 58 F N 1.945 121.854 119.950 -0.067 0.000 2.450 58 F HA 0.170 4.696 4.527 -0.000 0.000 0.339 58 F C 0.902 176.666 175.800 -0.059 0.000 1.146 58 F CA 0.140 58.088 58.000 -0.087 0.000 1.267 58 F CB 0.597 39.524 39.000 -0.121 0.000 1.178 58 F HN -0.300 nan 8.300 nan 0.000 0.585 59 K N 2.494 122.965 120.400 0.119 0.000 2.328 59 K HA 0.527 4.847 4.320 0.000 0.000 0.246 59 K C -0.746 175.890 176.600 0.060 0.000 0.955 59 K CA -0.970 55.356 56.287 0.064 0.000 0.817 59 K CB 2.184 34.697 32.500 0.022 0.000 1.208 59 K HN 0.429 nan 8.250 nan 0.000 0.432 60 I N 2.246 122.831 120.570 0.025 0.000 2.710 60 I HA -0.234 3.936 4.170 0.000 0.000 0.286 60 I C 1.047 177.170 176.117 0.010 0.000 1.181 60 I CA 1.166 62.467 61.300 0.002 0.000 1.430 60 I CB 0.567 38.560 38.000 -0.011 0.000 1.367 60 I HN 1.061 nan 8.210 nan 0.000 0.577 61 S N 3.236 118.940 115.700 0.006 0.000 2.044 61 S HA -0.220 4.250 4.470 0.000 0.000 0.248 61 S C 0.250 174.870 174.600 0.034 0.000 1.146 61 S CA 0.019 58.227 58.200 0.014 0.000 1.370 61 S CB -1.496 61.710 63.200 0.010 0.000 1.698 61 S HN 0.591 nan 8.310 nan 0.000 0.578 62 M N 2.349 121.984 119.600 0.058 0.000 2.249 62 M HA 0.253 4.733 4.480 0.000 0.000 0.340 62 M C 0.486 176.851 176.300 0.109 0.000 1.166 62 M CA 0.811 56.168 55.300 0.094 0.000 1.115 62 M CB 0.273 32.965 32.600 0.153 0.000 1.606 62 M HN 0.243 nan 8.290 nan 0.000 0.448 63 K N 3.655 124.126 120.400 0.117 0.000 2.156 63 K HA 0.840 5.160 4.320 0.000 0.000 0.250 63 K C -0.955 175.765 176.600 0.200 0.000 0.955 63 K CA -0.738 55.626 56.287 0.128 0.000 0.855 63 K CB 1.714 34.266 32.500 0.087 0.000 1.101 63 K HN 0.564 nan 8.250 nan 0.000 0.434 64 L N -2.257 119.093 121.223 0.212 0.000 2.828 64 L HA 0.536 4.876 4.340 0.000 0.000 0.264 64 L C -1.222 175.769 176.870 0.201 0.000 1.106 64 L CA -1.198 53.809 54.840 0.279 0.000 0.955 64 L CB 1.331 43.685 42.059 0.492 0.000 1.558 64 L HN 0.420 nan 8.230 nan 0.000 0.386 65 E N 0.162 120.464 120.200 0.170 0.000 2.191 65 E HA 0.797 5.147 4.350 0.000 0.000 0.274 65 E C -1.025 175.675 176.600 0.165 0.000 0.948 65 E CA -0.942 55.541 56.400 0.138 0.000 0.802 65 E CB 2.114 31.857 29.700 0.072 0.000 1.137 65 E HN 0.826 nan 8.360 nan 0.000 0.397 66 A N 2.562 125.484 122.820 0.170 0.000 2.520 66 A HA 0.397 4.717 4.320 0.000 0.000 0.298 66 A C -1.204 176.437 177.584 0.094 0.000 1.051 66 A CA -0.895 51.257 52.037 0.191 0.000 0.690 66 A CB 1.444 20.658 19.000 0.356 0.000 1.281 66 A HN 0.484 nan 8.150 nan 0.000 0.402 67 Q N 1.350 121.178 119.800 0.047 0.000 2.313 67 Q HA 0.251 4.591 4.340 0.000 0.000 0.266 67 Q C -0.220 175.687 176.000 -0.155 0.000 0.989 67 Q CA 0.296 56.077 55.803 -0.038 0.000 0.890 67 Q CB 0.671 29.391 28.738 -0.030 0.000 1.200 67 Q HN 0.623 nan 8.270 nan 0.000 0.396 68 D N 4.330 124.623 120.400 -0.179 0.000 2.412 68 D HA -0.015 4.625 4.640 0.000 0.000 0.257 68 D C -1.602 174.507 176.300 -0.319 0.000 1.217 68 D CA -1.664 52.168 54.000 -0.280 0.000 0.897 68 D CB 0.976 41.660 40.800 -0.193 0.000 1.132 68 D HN 0.287 nan 8.370 nan 0.000 0.493 69 P HA -0.116 nan 4.420 nan 0.000 0.221 69 P C 0.716 177.909 177.300 -0.179 0.000 1.145 69 P CA 0.891 63.786 63.100 -0.343 0.000 0.795 69 P CB 0.274 31.713 31.700 -0.436 0.000 0.775 70 R N -1.288 119.111 120.500 -0.167 0.000 2.362 70 R HA 0.169 4.509 4.340 0.000 0.000 0.227 70 R C 0.280 176.530 176.300 -0.083 0.000 0.905 70 R CA 0.062 56.106 56.100 -0.094 0.000 1.067 70 R CB -0.110 30.148 30.300 -0.070 0.000 1.078 70 R HN 0.075 nan 8.270 nan 0.000 0.516 71 N N -0.015 118.623 118.700 -0.103 0.000 3.029 71 N HA -0.045 4.695 4.740 0.000 0.000 0.198 71 N C 0.120 175.573 175.510 -0.094 0.000 1.444 71 N CA -0.034 52.962 53.050 -0.089 0.000 0.784 71 N CB 0.495 38.923 38.487 -0.097 0.000 1.539 71 N HN -0.017 nan 8.380 nan 0.000 0.582 72 T N -3.077 111.431 114.554 -0.078 0.000 3.113 72 T HA -0.076 4.274 4.350 0.000 0.000 0.263 72 T C 1.569 176.235 174.700 -0.057 0.000 1.143 72 T CA 1.412 63.469 62.100 -0.073 0.000 1.090 72 T CB -0.054 68.782 68.868 -0.054 0.000 0.922 72 T HN 0.272 nan 8.240 nan 0.000 0.521 73 T N 1.230 115.751 114.554 -0.056 0.000 2.951 73 T HA 0.111 4.461 4.350 0.000 0.000 0.268 73 T C 0.840 175.506 174.700 -0.055 0.000 1.073 73 T CA 0.358 62.430 62.100 -0.047 0.000 1.134 73 T CB -0.381 68.460 68.868 -0.044 0.000 0.884 73 T HN 0.399 nan 8.240 nan 0.000 0.479 74 S N 1.278 116.931 115.700 -0.078 0.000 2.554 74 S HA 0.480 4.950 4.470 0.000 0.000 0.278 74 S C -0.262 174.290 174.600 -0.079 0.000 1.242 74 S CA -0.567 57.575 58.200 -0.097 0.000 1.051 74 S CB 1.578 64.688 63.200 -0.149 0.000 0.986 74 S HN 0.337 nan 8.310 nan 0.000 0.502 75 T N 2.827 117.346 114.554 -0.058 0.000 2.794 75 T HA 0.534 4.884 4.350 0.000 0.000 0.280 75 T C -0.295 174.398 174.700 -0.012 0.000 0.987 75 T CA -0.456 61.635 62.100 -0.016 0.000 0.993 75 T CB 0.241 69.119 68.868 0.016 0.000 0.939 75 T HN 0.639 nan 8.240 nan 0.000 0.449 76 C N 2.625 121.938 119.300 0.023 0.000 2.973 76 C HA 0.615 5.075 4.460 0.000 0.000 0.329 76 C C -0.089 175.017 174.990 0.194 0.000 1.327 76 C CA -1.185 57.874 59.018 0.068 0.000 1.632 76 C CB 1.044 28.770 27.740 -0.023 0.000 2.098 76 C HN 0.676 nan 8.230 nan 0.000 0.469 77 I N 2.159 122.916 120.570 0.313 0.000 2.441 77 I HA 0.487 4.657 4.170 0.000 0.000 0.287 77 I C 0.545 176.813 176.117 0.253 0.000 1.049 77 I CA 0.463 61.926 61.300 0.272 0.000 1.381 77 I CB 0.268 38.436 38.000 0.280 0.000 1.409 77 I HN 0.855 nan 8.210 nan 0.000 0.523 78 A N 5.276 128.222 122.820 0.210 0.000 2.413 78 A HA 0.820 5.140 4.320 0.000 0.000 0.307 78 A C -0.304 177.343 177.584 0.105 0.000 1.087 78 A CA -0.450 51.694 52.037 0.178 0.000 0.750 78 A CB 1.445 20.566 19.000 0.202 0.000 1.296 78 A HN 0.653 nan 8.150 nan 0.000 0.423 79 T N 0.999 115.580 114.554 0.046 0.000 2.856 79 T HA 0.468 4.818 4.350 0.000 0.000 0.283 79 T C -0.314 174.337 174.700 -0.081 0.000 1.008 79 T CA -0.353 61.755 62.100 0.012 0.000 0.997 79 T CB 1.409 70.294 68.868 0.028 0.000 0.992 79 T HN 0.484 nan 8.240 nan 0.000 0.454 80 V N 4.294 124.165 119.914 -0.072 0.000 2.446 80 V HA 0.083 4.203 4.120 0.000 0.000 0.276 80 V C 1.389 177.407 176.094 -0.126 0.000 1.030 80 V CA 0.162 62.376 62.300 -0.142 0.000 1.033 80 V CB 0.488 32.266 31.823 -0.075 0.000 0.993 80 V HN 0.873 nan 8.190 nan 0.000 0.477 81 V N 2.062 121.858 119.914 -0.196 0.000 3.605 81 V HA 0.736 4.856 4.120 0.000 0.000 0.284 81 V C 0.691 176.692 176.094 -0.156 0.000 1.386 81 V CA 0.727 62.938 62.300 -0.148 0.000 1.053 81 V CB 0.123 31.865 31.823 -0.136 0.000 0.857 81 V HN 0.875 nan 8.190 nan 0.000 0.436 82 G N -0.059 108.605 108.800 -0.226 0.000 2.576 82 G HA2 0.673 4.633 3.960 0.000 0.000 0.290 82 G HA3 0.673 4.633 3.960 0.000 0.000 0.290 82 G C -2.022 172.766 174.900 -0.187 0.000 1.442 82 G CA -0.816 44.180 45.100 -0.172 0.000 0.792 82 G HN 0.215 nan 8.290 nan 0.000 0.491 83 L N 0.177 121.369 121.223 -0.052 0.000 2.455 83 L HA 0.763 5.103 4.340 0.000 0.000 0.264 83 L C -0.598 176.333 176.870 0.102 0.000 0.968 83 L CA -0.762 54.078 54.840 0.000 0.000 0.827 83 L CB 2.853 44.918 42.059 0.010 0.000 1.317 83 L HN 0.630 nan 8.230 nan 0.000 0.407 84 T N 1.474 116.128 114.554 0.167 0.000 3.170 84 T HA 0.578 4.928 4.350 0.000 0.000 0.315 84 T C 0.377 175.110 174.700 0.055 0.000 0.967 84 T CA 0.566 62.733 62.100 0.112 0.000 1.024 84 T CB 0.905 69.829 68.868 0.094 0.000 1.018 84 T HN 1.066 nan 8.240 nan 0.000 0.449 85 G N 4.227 113.023 108.800 -0.006 0.000 2.634 85 G HA2 -0.229 3.731 3.960 0.000 0.000 0.318 85 G HA3 -0.229 3.731 3.960 0.000 0.000 0.318 85 G C 1.097 175.991 174.900 -0.010 0.000 1.207 85 G CA 0.383 45.455 45.100 -0.048 0.000 0.987 85 G HN 1.737 nan 8.290 nan 0.000 0.547 86 A N 0.556 123.386 122.820 0.016 0.000 2.337 86 A HA 0.556 4.876 4.320 0.000 0.000 0.227 86 A C 1.236 178.902 177.584 0.138 0.000 1.259 86 A CA 0.924 53.013 52.037 0.086 0.000 0.870 86 A CB -0.029 19.072 19.000 0.168 0.000 0.927 86 A HN 0.539 nan 8.150 nan 0.000 0.497 87 R N -0.656 119.925 120.500 0.133 0.000 2.778 87 R HA 0.694 5.034 4.340 0.000 0.000 0.277 87 R C -1.313 175.027 176.300 0.066 0.000 0.977 87 R CA -0.674 55.526 56.100 0.167 0.000 0.950 87 R CB 1.520 32.014 30.300 0.324 0.000 1.165 87 R HN 0.212 nan 8.270 nan 0.000 0.474 88 L N 1.938 123.110 121.223 -0.085 0.000 2.307 88 L HA 0.524 4.864 4.340 0.000 0.000 0.284 88 L C 0.267 176.782 176.870 -0.591 0.000 1.023 88 L CA -0.783 53.861 54.840 -0.326 0.000 0.810 88 L CB 1.587 43.350 42.059 -0.493 0.000 1.231 88 L HN 0.394 nan 8.230 nan 0.000 0.423 89 R N 3.929 123.859 120.500 -0.950 0.000 2.248 89 R HA 0.549 4.889 4.340 0.000 0.000 0.328 89 R C -1.284 174.487 176.300 -0.883 0.000 1.067 89 R CA -0.286 54.918 56.100 -1.494 0.000 0.924 89 R CB 0.403 29.780 30.300 -1.539 0.000 1.013 89 R HN 0.604 nan 8.270 nan 0.000 0.454 90 L N 4.289 124.927 121.223 -0.976 0.000 2.342 90 L HA 0.601 4.941 4.340 0.000 0.000 0.271 90 L C -0.091 176.395 176.870 -0.641 0.000 1.008 90 L CA -0.984 53.344 54.840 -0.854 0.000 0.818 90 L CB 2.047 43.332 42.059 -1.290 0.000 1.296 90 L HN 0.574 nan 8.230 nan 0.000 0.427 91 R N 2.379 122.721 120.500 -0.264 0.000 2.575 91 R HA 0.532 4.872 4.340 0.000 0.000 0.293 91 R C -1.374 175.017 176.300 0.152 0.000 0.983 91 R CA -0.690 55.410 56.100 -0.000 0.000 0.887 91 R CB 1.438 31.738 30.300 -0.001 0.000 1.184 91 R HN 0.592 nan 8.270 nan 0.000 0.445 92 L N 4.361 125.754 121.223 0.284 0.000 2.433 92 L HA 0.141 4.481 4.340 0.000 0.000 0.275 92 L C -0.320 176.705 176.870 0.259 0.000 1.128 92 L CA -0.152 54.851 54.840 0.271 0.000 0.875 92 L CB 0.583 42.772 42.059 0.216 0.000 1.171 92 L HN 0.616 nan 8.230 nan 0.000 0.463 93 D N 2.956 123.543 120.400 0.312 0.000 2.533 93 D HA 0.263 4.903 4.640 0.000 0.000 0.236 93 D C 1.091 177.726 176.300 0.559 0.000 1.137 93 D CA 1.607 55.867 54.000 0.434 0.000 0.867 93 D CB 0.742 41.815 40.800 0.454 0.000 1.170 93 D HN 0.793 nan 8.370 nan 0.000 0.474 94 G N 1.289 110.387 108.800 0.497 0.000 2.194 94 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 94 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 94 G C 0.426 175.428 174.900 0.170 0.000 0.987 94 G CA 0.289 45.494 45.100 0.176 0.000 0.635 94 G HN 0.828 nan 8.290 nan 0.000 0.520 95 S N 0.217 116.028 115.700 0.184 0.000 2.739 95 S HA 0.717 5.187 4.470 0.000 0.000 0.306 95 S C 0.055 174.710 174.600 0.091 0.000 1.115 95 S CA 0.242 58.511 58.200 0.115 0.000 0.985 95 S CB 2.094 65.364 63.200 0.116 0.000 1.133 95 S HN 0.695 nan 8.310 nan 0.000 0.541 96 D N -0.010 120.427 120.400 0.063 0.000 2.414 96 D HA 0.135 4.775 4.640 0.000 0.000 0.259 96 D C 0.623 176.962 176.300 0.065 0.000 1.269 96 D CA -0.518 53.514 54.000 0.054 0.000 1.028 96 D CB -0.040 40.781 40.800 0.035 0.000 1.093 96 D HN 0.598 nan 8.370 nan 0.000 0.545 97 N N -1.388 117.343 118.700 0.052 0.000 2.313 97 N HA -0.022 4.718 4.740 0.000 0.000 0.207 97 N C 0.245 175.789 175.510 0.056 0.000 1.141 97 N CA -0.020 53.060 53.050 0.050 0.000 0.830 97 N CB 0.070 38.579 38.487 0.036 0.000 1.008 97 N HN 0.385 nan 8.380 nan 0.000 0.481 98 K N -0.262 120.174 120.400 0.061 0.000 2.367 98 K HA 0.211 4.531 4.320 0.000 0.000 0.194 98 K C -0.051 176.600 176.600 0.085 0.000 1.027 98 K CA 0.069 56.394 56.287 0.064 0.000 1.075 98 K CB 0.336 32.866 32.500 0.050 0.000 0.845 98 K HN 0.204 nan 8.250 nan 0.000 0.529 99 N N 2.028 120.790 118.700 0.103 0.000 2.553 99 N HA 0.073 4.813 4.740 0.000 0.000 0.298 99 N C -1.186 174.450 175.510 0.209 0.000 1.596 99 N CA -0.070 53.061 53.050 0.135 0.000 0.910 99 N CB 0.845 39.394 38.487 0.103 0.000 1.336 99 N HN 0.048 nan 8.380 nan 0.000 0.497 100 D N 1.369 121.874 120.400 0.175 0.000 2.399 100 D HA 0.150 4.790 4.640 0.000 0.000 0.241 100 D C 0.273 176.724 176.300 0.251 0.000 1.133 100 D CA 0.490 54.570 54.000 0.133 0.000 0.890 100 D CB 0.621 41.405 40.800 -0.026 0.000 1.201 100 D HN 0.263 nan 8.370 nan 0.000 0.432 101 F N -1.298 118.627 119.950 -0.041 0.000 2.620 101 F HA 0.773 5.300 4.527 0.000 0.000 0.320 101 F C -1.339 174.404 175.800 -0.096 0.000 1.069 101 F CA -1.406 56.639 58.000 0.076 0.000 0.953 101 F CB 1.187 40.232 39.000 0.074 0.000 1.322 101 F HN 0.120 nan 8.300 nan 0.000 0.479 102 W N 1.988 123.340 121.300 0.087 0.000 2.600 102 W HA 0.713 5.373 4.660 -0.000 0.000 0.325 102 W C -0.722 175.834 176.519 0.063 0.000 1.034 102 W CA -0.595 56.740 57.345 -0.016 0.000 1.226 102 W CB 1.765 31.241 29.460 0.027 0.000 1.379 102 W HN 0.278 nan 8.180 nan 0.000 0.466 103 R N 3.081 123.668 120.500 0.145 0.000 2.628 103 R HA 0.500 4.840 4.340 0.000 0.000 0.288 103 R C -0.634 175.734 176.300 0.113 0.000 0.980 103 R CA -1.319 54.872 56.100 0.151 0.000 0.891 103 R CB 1.870 32.233 30.300 0.104 0.000 1.188 103 R HN 0.549 nan 8.270 nan 0.000 0.450 104 L N 1.863 123.191 121.223 0.174 0.000 2.483 104 L HA -0.009 4.331 4.340 0.000 0.000 0.276 104 L C 2.033 178.963 176.870 0.099 0.000 1.213 104 L CA -0.131 54.816 54.840 0.179 0.000 0.843 104 L CB 0.587 42.788 42.059 0.237 0.000 1.107 104 L HN 0.526 nan 8.230 nan 0.000 0.487 105 V N -1.647 118.320 119.914 0.089 0.000 3.078 105 V HA -0.125 3.995 4.120 0.000 0.000 0.265 105 V C 1.031 177.270 176.094 0.242 0.000 1.122 105 V CA 1.461 63.821 62.300 0.099 0.000 1.141 105 V CB -0.769 31.181 31.823 0.211 0.000 0.735 105 V HN 0.995 nan 8.190 nan 0.000 0.498 106 D N -0.051 120.484 120.400 0.226 0.000 2.424 106 D HA 0.164 4.804 4.640 0.000 0.000 0.220 106 D C 0.796 177.225 176.300 0.215 0.000 1.150 106 D CA 0.203 54.359 54.000 0.260 0.000 0.831 106 D CB 0.027 40.966 40.800 0.232 0.000 0.981 106 D HN 0.409 nan 8.370 nan 0.000 0.500 107 S N -0.213 115.606 115.700 0.198 0.000 2.531 107 S HA 0.437 4.907 4.470 0.000 0.000 0.279 107 S C 1.404 176.115 174.600 0.185 0.000 1.305 107 S CA -0.073 58.231 58.200 0.172 0.000 1.058 107 S CB 0.916 64.214 63.200 0.162 0.000 0.899 107 S HN 0.313 nan 8.310 nan 0.000 0.493 108 A N 4.201 127.107 122.820 0.144 0.000 2.216 108 A HA 0.037 4.357 4.320 0.000 0.000 0.214 108 A C 1.613 179.268 177.584 0.118 0.000 1.160 108 A CA 0.910 53.023 52.037 0.126 0.000 0.725 108 A CB -0.360 18.693 19.000 0.087 0.000 0.784 108 A HN 0.943 nan 8.150 nan 0.000 0.472 109 E N -0.334 119.944 120.200 0.131 0.000 2.489 109 E HA 0.146 4.496 4.350 0.000 0.000 0.193 109 E C 0.213 176.912 176.600 0.166 0.000 1.057 109 E CA 0.004 56.479 56.400 0.125 0.000 0.866 109 E CB -0.168 29.604 29.700 0.121 0.000 0.916 109 E HN 0.895 nan 8.360 nan 0.000 0.500 110 I N -1.767 118.927 120.570 0.207 0.000 2.646 110 I HA 0.498 4.668 4.170 0.000 0.000 0.299 110 I C -0.956 175.299 176.117 0.231 0.000 1.036 110 I CA -1.183 60.279 61.300 0.270 0.000 1.074 110 I CB 1.724 39.928 38.000 0.340 0.000 1.258 110 I HN -0.300 nan 8.210 nan 0.000 0.430 111 Q N 4.254 124.101 119.800 0.077 0.000 2.501 111 Q HA 0.614 4.954 4.340 0.000 0.000 0.288 111 Q C -2.836 172.789 176.000 -0.625 0.000 1.051 111 Q CA -1.647 53.965 55.803 -0.319 0.000 0.788 111 Q CB 1.941 30.586 28.738 -0.155 0.000 1.469 111 Q HN 0.456 nan 8.270 nan 0.000 0.416 112 P HA 0.083 nan 4.420 nan 0.000 0.272 112 P C -0.356 176.843 177.300 -0.167 0.000 1.223 112 P CA -0.426 62.336 63.100 -0.564 0.000 0.784 112 P CB 0.433 31.847 31.700 -0.477 0.000 0.923 113 I N 1.469 122.027 120.570 -0.020 0.000 2.919 113 I HA -0.075 4.096 4.170 0.000 0.000 0.303 113 I C 1.867 177.970 176.117 -0.024 0.000 1.221 113 I CA 1.943 63.248 61.300 0.009 0.000 1.444 113 I CB -1.291 36.732 38.000 0.038 0.000 1.331 113 I HN 0.851 nan 8.210 nan 0.000 0.572 114 G N 5.121 113.913 108.800 -0.014 0.000 2.254 114 G HA2 -0.318 3.642 3.960 0.000 0.000 0.225 114 G HA3 -0.318 3.642 3.960 0.000 0.000 0.225 114 G C 1.202 176.086 174.900 -0.027 0.000 1.003 114 G CA 0.397 45.486 45.100 -0.018 0.000 0.622 114 G HN 0.655 nan 8.290 nan 0.000 0.507 115 N N 0.267 118.939 118.700 -0.048 0.000 2.069 115 N HA -0.184 4.556 4.740 0.000 0.000 0.191 115 N C 2.329 177.823 175.510 -0.025 0.000 1.031 115 N CA 2.142 55.159 53.050 -0.054 0.000 0.852 115 N CB -0.384 38.049 38.487 -0.090 0.000 1.018 115 N HN 0.649 nan 8.380 nan 0.000 0.423 116 C N 2.133 121.427 119.300 -0.010 0.000 2.442 116 C HA -0.093 4.367 4.460 0.000 0.000 0.279 116 C C 2.772 177.767 174.990 0.008 0.000 1.237 116 C CA 1.626 60.648 59.018 0.006 0.000 1.722 116 C CB -1.239 26.517 27.740 0.025 0.000 2.056 116 C HN 0.638 nan 8.230 nan 0.000 0.469 117 E N 0.772 120.978 120.200 0.011 0.000 2.153 117 E HA -0.306 4.044 4.350 0.000 0.000 0.194 117 E C 2.122 178.723 176.600 0.002 0.000 0.988 117 E CA 1.521 57.927 56.400 0.010 0.000 0.811 117 E CB -0.612 29.095 29.700 0.011 0.000 0.746 117 E HN 0.713 nan 8.360 nan 0.000 0.466 118 K N 1.220 121.617 120.400 -0.005 0.000 2.103 118 K HA -0.141 4.179 4.320 0.000 0.000 0.207 118 K C 0.959 177.555 176.600 -0.006 0.000 1.048 118 K CA 1.754 58.036 56.287 -0.008 0.000 0.930 118 K CB -0.079 32.412 32.500 -0.015 0.000 0.716 118 K HN 0.132 nan 8.250 nan 0.000 0.444 119 N N -0.960 117.737 118.700 -0.005 0.000 2.268 119 N HA 0.111 4.851 4.740 0.000 0.000 0.204 119 N C 0.049 175.560 175.510 0.001 0.000 1.124 119 N CA 0.416 53.464 53.050 -0.003 0.000 0.838 119 N CB 1.184 39.668 38.487 -0.005 0.000 0.994 119 N HN 0.384 nan 8.380 nan 0.000 0.489 120 G N -0.437 108.364 108.800 0.003 0.000 2.136 120 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 120 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 120 G C 0.372 175.278 174.900 0.009 0.000 0.989 120 G CA -0.126 44.978 45.100 0.006 0.000 0.682 120 G HN 0.511 nan 8.290 nan 0.000 0.522 121 G N -1.204 107.602 108.800 0.011 0.000 2.531 121 G HA2 0.746 4.706 3.960 0.000 0.000 0.313 121 G HA3 0.746 4.706 3.960 0.000 0.000 0.313 121 G C -0.220 174.697 174.900 0.028 0.000 1.238 121 G CA -0.858 44.252 45.100 0.016 0.000 0.994 121 G HN 0.375 nan 8.290 nan 0.000 0.493 122 M N 0.318 119.939 119.600 0.036 0.000 2.393 122 M HA 0.340 4.820 4.480 0.000 0.000 0.299 122 M C -0.476 175.873 176.300 0.081 0.000 1.103 122 M CA -0.456 54.883 55.300 0.065 0.000 0.910 122 M CB 2.518 35.158 32.600 0.067 0.000 1.659 122 M HN 0.214 nan 8.290 nan 0.000 0.445 123 L N 2.878 124.188 121.223 0.145 0.000 2.467 123 L HA 0.176 4.516 4.340 0.000 0.000 0.270 123 L C 0.198 177.165 176.870 0.162 0.000 1.205 123 L CA -0.063 54.892 54.840 0.191 0.000 0.828 123 L CB 0.277 42.540 42.059 0.340 0.000 1.101 123 L HN 0.564 nan 8.230 nan 0.000 0.479 124 Q N 2.176 121.900 119.800 -0.126 0.000 2.387 124 Q HA 0.466 4.806 4.340 0.000 0.000 0.273 124 Q C -2.410 172.821 176.000 -1.282 0.000 1.089 124 Q CA -1.920 53.564 55.803 -0.532 0.000 0.824 124 Q CB 2.235 30.772 28.738 -0.334 0.000 1.367 124 Q HN 0.315 nan 8.270 nan 0.000 0.443 125 P HA 0.128 nan 4.420 nan 0.000 0.269 125 P C -2.477 174.273 177.300 -0.917 0.000 1.215 125 P CA -1.087 60.827 63.100 -1.977 0.000 0.780 125 P CB -0.250 30.610 31.700 -1.399 0.000 0.898 126 P HA 0.086 nan 4.420 nan 0.000 0.274 126 P C -0.086 177.125 177.300 -0.150 0.000 1.231 126 P CA -0.462 62.478 63.100 -0.267 0.000 0.790 126 P CB 0.396 32.042 31.700 -0.091 0.000 0.951 127 L N 2.502 123.657 121.223 -0.113 0.000 2.540 127 L HA 0.213 4.553 4.340 0.000 0.000 0.276 127 L C 1.499 178.366 176.870 -0.006 0.000 1.212 127 L CA 1.837 56.642 54.840 -0.058 0.000 0.893 127 L CB -1.304 40.718 42.059 -0.061 0.000 1.138 127 L HN 0.870 nan 8.230 nan 0.000 0.491 128 G N 3.650 112.460 108.800 0.017 0.000 2.143 128 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 128 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 128 G C 0.235 175.177 174.900 0.070 0.000 0.991 128 G CA 0.111 45.230 45.100 0.030 0.000 0.689 128 G HN 0.744 nan 8.290 nan 0.000 0.522 129 F N 2.029 121.917 119.950 -0.103 0.000 2.612 129 F HA 0.238 4.765 4.527 0.000 0.000 0.389 129 F C 1.928 177.662 175.800 -0.110 0.000 1.055 129 F CA 0.007 57.927 58.000 -0.132 0.000 1.232 129 F CB 0.557 39.461 39.000 -0.160 0.000 1.044 129 F HN 0.356 nan 8.300 nan 0.000 0.560 130 R N 4.825 125.002 120.500 -0.538 0.000 2.236 130 R HA 0.135 4.475 4.340 0.000 0.000 0.208 130 R C -0.232 175.722 176.300 -0.576 0.000 1.036 130 R CA 0.550 56.389 56.100 -0.435 0.000 1.001 130 R CB -0.211 29.928 30.300 -0.268 0.000 0.896 130 R HN 0.569 nan 8.270 nan 0.000 0.464 131 L N 1.879 122.419 121.223 -1.139 0.000 2.397 131 L HA 0.288 4.628 4.340 0.000 0.000 0.266 131 L C -0.261 176.340 176.870 -0.449 0.000 1.040 131 L CA -1.564 52.822 54.840 -0.758 0.000 0.800 131 L CB 0.555 42.165 42.059 -0.749 0.000 1.324 131 L HN 0.135 nan 8.230 nan 0.000 0.469 132 N N 0.129 118.749 118.700 -0.133 0.000 2.444 132 N HA 0.138 4.878 4.740 0.000 0.000 0.255 132 N C 0.496 176.149 175.510 0.239 0.000 1.255 132 N CA 0.075 53.150 53.050 0.042 0.000 0.933 132 N CB 0.635 39.145 38.487 0.038 0.000 1.143 132 N HN 0.678 nan 8.380 nan 0.000 0.453 133 A N 1.027 123.979 122.820 0.219 0.000 1.917 133 A HA -0.247 4.073 4.320 0.000 0.000 0.219 133 A C 2.091 179.830 177.584 0.258 0.000 1.182 133 A CA 2.460 54.642 52.037 0.240 0.000 0.633 133 A CB -1.528 17.544 19.000 0.121 0.000 0.819 133 A HN 0.876 nan 8.150 nan 0.000 0.448 134 S N -0.551 115.261 115.700 0.187 0.000 2.442 134 S HA -0.092 4.378 4.470 0.000 0.000 0.236 134 S C 1.742 176.460 174.600 0.197 0.000 1.007 134 S CA 1.481 59.777 58.200 0.160 0.000 0.965 134 S CB -0.482 62.782 63.200 0.105 0.000 0.773 134 S HN 0.447 nan 8.310 nan 0.000 0.504 135 S N 0.309 116.166 115.700 0.262 0.000 2.528 135 S HA 0.103 4.573 4.470 0.000 0.000 0.219 135 S C 1.097 175.962 174.600 0.442 0.000 0.985 135 S CA -0.026 58.350 58.200 0.294 0.000 0.914 135 S CB -0.438 62.904 63.200 0.237 0.000 0.776 135 S HN 0.753 nan 8.310 nan 0.000 0.526 136 W N 3.532 125.015 121.300 0.305 0.000 2.317 136 W HA -0.130 4.529 4.660 -0.000 0.000 0.318 136 W C -1.865 174.730 176.519 0.127 0.000 1.227 136 W CA 1.494 58.899 57.345 0.099 0.000 1.269 136 W CB -1.494 27.841 29.460 -0.208 0.000 1.155 136 W HN 0.255 nan 8.180 nan 0.000 0.484 137 P HA -0.278 nan 4.420 nan 0.000 0.215 137 P C 2.093 179.278 177.300 -0.193 0.000 1.153 137 P CA 2.131 65.104 63.100 -0.212 0.000 0.853 137 P CB -0.518 31.173 31.700 -0.015 0.000 0.788 138 M N -1.323 118.252 119.600 -0.042 0.000 2.080 138 M HA -0.187 4.293 4.480 0.000 0.000 0.260 138 M C 1.997 178.268 176.300 -0.049 0.000 1.068 138 M CA 2.021 57.310 55.300 -0.018 0.000 1.109 138 M CB -1.402 31.232 32.600 0.058 0.000 1.342 138 M HN -0.101 nan 8.290 nan 0.000 0.405 139 F N 1.087 120.962 119.950 -0.124 0.000 2.134 139 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 139 F C 2.023 177.626 175.800 -0.329 0.000 1.097 139 F CA 1.665 59.602 58.000 -0.104 0.000 1.264 139 F CB -0.566 38.538 39.000 0.174 0.000 1.001 139 F HN 0.237 nan 8.300 nan 0.000 0.479 140 L N 0.171 121.028 121.223 -0.611 0.000 1.994 140 L HA -0.154 4.186 4.340 0.000 0.000 0.208 140 L C 2.244 178.863 176.870 -0.419 0.000 1.071 140 L CA 1.797 56.201 54.840 -0.727 0.000 0.745 140 L CB -1.333 40.138 42.059 -0.980 0.000 0.892 140 L HN 0.318 nan 8.230 nan 0.000 0.431 141 L N 0.252 121.284 121.223 -0.318 0.000 1.989 141 L HA -0.253 4.087 4.340 0.000 0.000 0.211 141 L C 2.569 179.318 176.870 -0.202 0.000 1.071 141 L CA 2.657 57.374 54.840 -0.205 0.000 0.749 141 L CB -0.793 41.179 42.059 -0.144 0.000 0.890 141 L HN 0.564 nan 8.230 nan 0.000 0.431 142 K N -2.282 117.979 120.400 -0.233 0.000 2.155 142 K HA -0.048 4.272 4.320 0.000 0.000 0.203 142 K C 1.665 178.104 176.600 -0.268 0.000 1.052 142 K CA 1.770 57.931 56.287 -0.210 0.000 0.948 142 K CB -1.185 31.209 32.500 -0.176 0.000 0.728 142 K HN 0.230 nan 8.250 nan 0.000 0.448 143 T N 1.477 115.779 114.554 -0.420 0.000 2.746 143 T HA -0.000 4.350 4.350 0.000 0.000 0.267 143 T C 1.613 176.189 174.700 -0.206 0.000 1.039 143 T CA 1.407 63.274 62.100 -0.388 0.000 1.142 143 T CB -0.226 68.309 68.868 -0.554 0.000 0.866 143 T HN 0.126 nan 8.240 nan 0.000 0.444 144 L N 0.802 121.916 121.223 -0.182 0.000 2.240 144 L HA 0.080 4.420 4.340 0.000 0.000 0.211 144 L C 1.354 178.175 176.870 -0.083 0.000 1.106 144 L CA 0.213 54.990 54.840 -0.105 0.000 0.793 144 L CB -0.446 41.558 42.059 -0.091 0.000 0.927 144 L HN 0.247 nan 8.230 nan 0.000 0.446 145 N N 1.002 119.644 118.700 -0.097 0.000 2.438 145 N HA 0.005 4.745 4.740 0.000 0.000 0.267 145 N C 0.966 176.441 175.510 -0.059 0.000 1.222 145 N CA 1.218 54.226 53.050 -0.071 0.000 0.930 145 N CB 1.042 39.485 38.487 -0.073 0.000 1.083 145 N HN 0.333 nan 8.380 nan 0.000 0.476 146 G N 1.934 110.709 108.800 -0.042 0.000 2.159 146 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 146 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 146 G C 0.221 175.105 174.900 -0.027 0.000 0.977 146 G CA 0.358 45.439 45.100 -0.032 0.000 0.652 146 G HN 0.948 nan 8.290 nan 0.000 0.531 147 A N -0.072 122.730 122.820 -0.030 0.000 2.371 147 A HA 0.629 4.949 4.320 0.000 0.000 0.257 147 A C 0.467 178.050 177.584 -0.002 0.000 1.089 147 A CA 0.496 52.523 52.037 -0.017 0.000 0.794 147 A CB 0.433 19.422 19.000 -0.018 0.000 1.029 147 A HN 0.671 nan 8.150 nan 0.000 0.488 148 E N 2.480 122.685 120.200 0.008 0.000 2.129 148 E HA 0.303 4.653 4.350 0.000 0.000 0.283 148 E C -0.409 176.213 176.600 0.037 0.000 1.080 148 E CA -0.078 56.331 56.400 0.016 0.000 0.867 148 E CB 0.111 29.820 29.700 0.014 0.000 1.056 148 E HN 0.602 nan 8.360 nan 0.000 0.404 149 M N 3.270 122.894 119.600 0.040 0.000 2.200 149 M HA 0.230 4.710 4.480 0.000 0.000 0.355 149 M C 0.303 176.657 176.300 0.090 0.000 1.283 149 M CA -0.452 54.892 55.300 0.073 0.000 1.124 149 M CB 1.229 33.864 32.600 0.058 0.000 1.625 149 M HN 0.514 nan 8.290 nan 0.000 0.463 150 A N 5.218 128.135 122.820 0.162 0.000 2.546 150 A HA 0.350 4.670 4.320 0.000 0.000 0.243 150 A C -2.315 175.368 177.584 0.165 0.000 1.063 150 A CA -1.006 51.117 52.037 0.142 0.000 0.757 150 A CB -0.882 18.307 19.000 0.315 0.000 0.991 150 A HN 0.453 nan 8.150 nan 0.000 0.503 151 P HA 0.152 nan 4.420 nan 0.000 0.269 151 P C 0.818 178.222 177.300 0.173 0.000 1.209 151 P CA -0.237 62.891 63.100 0.048 0.000 0.776 151 P CB 0.409 32.083 31.700 -0.043 0.000 0.876 152 I N 2.002 122.650 120.570 0.130 0.000 2.264 152 I HA -0.306 3.864 4.170 0.000 0.000 0.248 152 I C 2.417 178.649 176.117 0.192 0.000 1.111 152 I CA 1.646 63.030 61.300 0.140 0.000 1.382 152 I CB -0.420 37.592 38.000 0.020 0.000 1.060 152 I HN 0.449 nan 8.210 nan 0.000 0.418 153 R N 2.115 122.654 120.500 0.065 0.000 2.189 153 R HA -0.114 4.226 4.340 0.000 0.000 0.223 153 R C 2.028 178.278 176.300 -0.084 0.000 1.092 153 R CA 1.557 57.652 56.100 -0.009 0.000 0.989 153 R CB -0.877 29.399 30.300 -0.041 0.000 0.876 153 R HN 0.583 nan 8.270 nan 0.000 0.457 154 I N -2.584 117.913 120.570 -0.122 0.000 3.684 154 I HA 0.269 4.439 4.170 0.000 0.000 0.304 154 I C -0.469 175.483 176.117 -0.274 0.000 1.278 154 I CA -0.485 60.617 61.300 -0.329 0.000 1.272 154 I CB -0.004 37.634 38.000 -0.603 0.000 1.029 154 I HN -0.149 nan 8.210 nan 0.000 0.458 155 F N 2.837 122.758 119.950 -0.048 0.000 2.424 155 F HA 0.380 4.907 4.527 0.000 0.000 0.356 155 F C 0.837 176.649 175.800 0.021 0.000 1.110 155 F CA -0.250 57.835 58.000 0.142 0.000 1.161 155 F CB 0.247 39.336 39.000 0.147 0.000 1.115 155 F HN 0.042 nan 8.300 nan 0.000 0.507 156 H N 2.900 122.133 119.070 0.271 0.000 2.487 156 H HA 0.184 4.740 4.556 0.000 0.000 0.333 156 H C 0.015 175.453 175.328 0.185 0.000 1.114 156 H CA -0.784 55.377 56.048 0.189 0.000 1.310 156 H CB 1.549 31.406 29.762 0.158 0.000 1.462 156 H HN 0.529 nan 8.280 nan 0.000 0.516 157 K N 2.254 122.792 120.400 0.232 0.000 2.414 157 K HA -0.022 4.298 4.320 0.000 0.000 0.272 157 K C -0.180 176.527 176.600 0.179 0.000 0.993 157 K CA -0.147 56.244 56.287 0.174 0.000 0.964 157 K CB 0.575 33.150 32.500 0.125 0.000 0.925 157 K HN 0.585 nan 8.250 nan 0.000 0.487 158 E N 3.938 124.225 120.200 0.144 0.000 2.404 158 E HA 0.067 4.417 4.350 0.000 0.000 0.261 158 E C -2.112 174.553 176.600 0.109 0.000 1.074 158 E CA -1.675 54.803 56.400 0.129 0.000 0.917 158 E CB 0.096 29.856 29.700 0.101 0.000 0.965 158 E HN 0.460 nan 8.360 nan 0.000 0.433 159 P HA 0.117 nan 4.420 nan 0.000 0.274 159 P C -2.508 174.830 177.300 0.063 0.000 1.246 159 P CA -1.493 61.654 63.100 0.078 0.000 0.795 159 P CB -0.398 31.356 31.700 0.090 0.000 1.006 160 P HA 0.041 nan 4.420 nan 0.000 0.269 160 P C -0.294 177.051 177.300 0.075 0.000 1.209 160 P CA 0.270 63.398 63.100 0.046 0.000 0.776 160 P CB 0.273 31.985 31.700 0.020 0.000 0.876 161 S N 3.489 119.246 115.700 0.095 0.000 2.580 161 S HA 0.304 4.774 4.470 0.000 0.000 0.274 161 S C -1.942 172.781 174.600 0.205 0.000 1.329 161 S CA -0.715 57.575 58.200 0.150 0.000 1.036 161 S CB -0.700 62.579 63.200 0.132 0.000 0.919 161 S HN 0.416 nan 8.310 nan 0.000 0.515 162 P HA 0.101 nan 4.420 nan 0.000 0.269 162 P C 0.670 178.150 177.300 0.301 0.000 1.215 162 P CA -0.230 63.040 63.100 0.283 0.000 0.780 162 P CB 0.411 32.279 31.700 0.281 0.000 0.898 163 S N 0.436 116.264 115.700 0.213 0.000 2.447 163 S HA -0.084 4.386 4.470 0.000 0.000 0.233 163 S C 0.812 175.463 174.600 0.084 0.000 1.006 163 S CA 0.818 59.118 58.200 0.167 0.000 0.957 163 S CB -0.888 62.426 63.200 0.191 0.000 0.773 163 S HN 0.761 nan 8.310 nan 0.000 0.507 164 H N -0.776 118.058 119.070 -0.393 0.000 2.863 164 H HA 0.382 4.938 4.556 -0.000 0.000 0.274 164 H C -1.749 172.660 175.328 -1.531 0.000 1.457 164 H CA -0.943 54.612 56.048 -0.822 0.000 1.151 164 H CB -0.076 29.319 29.762 -0.611 0.000 1.844 164 H HN 0.060 nan 8.280 nan 0.000 0.562 165 N N 0.875 118.815 118.700 -1.265 0.000 2.421 165 N HA 0.080 4.820 4.740 0.000 0.000 0.260 165 N C -0.256 174.894 175.510 -0.599 0.000 1.173 165 N CA -0.170 52.330 53.050 -0.916 0.000 0.960 165 N CB -0.716 37.621 38.487 -0.251 0.000 1.273 165 N HN 0.404 nan 8.380 nan 0.000 0.497 166 F N 2.101 121.625 119.950 -0.709 0.000 2.710 166 F HA 0.192 4.719 4.527 0.000 0.000 0.298 166 F C 0.620 176.217 175.800 -0.338 0.000 1.137 166 F CA -0.059 57.629 58.000 -0.521 0.000 1.444 166 F CB -0.073 38.567 39.000 -0.599 0.000 1.111 166 F HN 0.315 nan 8.300 nan 0.000 0.580 167 F N 1.400 121.322 119.950 -0.046 0.000 2.553 167 F HA 0.198 4.725 4.527 -0.000 0.000 0.356 167 F C 0.562 176.345 175.800 -0.029 0.000 1.142 167 F CA 0.054 58.017 58.000 -0.061 0.000 1.322 167 F CB 0.295 39.233 39.000 -0.105 0.000 1.126 167 F HN -0.290 nan 8.300 nan 0.000 0.599 168 K N 3.114 123.631 120.400 0.196 0.000 2.422 168 K HA 0.323 4.643 4.320 0.000 0.000 0.251 168 K C -0.601 176.047 176.600 0.079 0.000 0.933 168 K CA -1.025 55.325 56.287 0.106 0.000 0.798 168 K CB 2.289 34.833 32.500 0.073 0.000 1.238 168 K HN 0.686 nan 8.250 nan 0.000 0.428 169 M N 1.181 120.808 119.600 0.046 0.000 2.261 169 M HA 0.045 4.526 4.480 0.000 0.000 0.350 169 M C 0.869 177.179 176.300 0.016 0.000 1.343 169 M CA 2.315 57.624 55.300 0.014 0.000 1.003 169 M CB -0.202 32.405 32.600 0.011 0.000 1.848 169 M HN 0.970 nan 8.290 nan 0.000 0.456 170 G N 3.775 112.577 108.800 0.002 0.000 2.213 170 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 170 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 170 G C 0.189 175.109 174.900 0.033 0.000 0.991 170 G CA 0.140 45.247 45.100 0.012 0.000 0.629 170 G HN 0.641 nan 8.290 nan 0.000 0.517 171 M N 1.104 120.735 119.600 0.052 0.000 2.248 171 M HA 0.304 4.784 4.480 0.000 0.000 0.337 171 M C 0.793 177.148 176.300 0.091 0.000 1.121 171 M CA 0.656 56.005 55.300 0.081 0.000 1.155 171 M CB 0.521 33.198 32.600 0.129 0.000 1.514 171 M HN 0.058 nan 8.290 nan 0.000 0.452 172 K N 3.209 123.673 120.400 0.106 0.000 2.098 172 K HA 0.820 5.140 4.320 0.000 0.000 0.258 172 K C -0.816 175.839 176.600 0.092 0.000 0.973 172 K CA -0.629 55.743 56.287 0.142 0.000 0.898 172 K CB 1.515 34.172 32.500 0.262 0.000 1.057 172 K HN 0.618 nan 8.250 nan 0.000 0.447 173 L N -2.350 118.941 121.223 0.113 0.000 2.963 173 L HA 0.527 4.867 4.340 0.000 0.000 0.273 173 L C -1.300 175.666 176.870 0.161 0.000 1.078 173 L CA -1.179 53.732 54.840 0.118 0.000 0.970 173 L CB 1.582 43.848 42.059 0.346 0.000 1.564 173 L HN 0.426 nan 8.230 nan 0.000 0.381 174 E N 0.247 120.548 120.200 0.168 0.000 2.195 174 E HA 0.789 5.139 4.350 0.000 0.000 0.271 174 E C -1.074 175.692 176.600 0.276 0.000 0.923 174 E CA -0.946 55.625 56.400 0.285 0.000 0.790 174 E CB 2.223 32.111 29.700 0.313 0.000 1.155 174 E HN 0.809 nan 8.360 nan 0.000 0.402 175 A N 2.068 125.036 122.820 0.247 0.000 2.449 175 A HA 0.446 4.766 4.320 0.000 0.000 0.302 175 A C -0.631 177.172 177.584 0.365 0.000 1.048 175 A CA -0.714 51.463 52.037 0.234 0.000 0.708 175 A CB 1.208 20.206 19.000 -0.003 0.000 1.274 175 A HN 0.394 nan 8.150 nan 0.000 0.410 176 V N 2.492 122.616 119.914 0.350 0.000 2.617 176 V HA -0.016 4.104 4.120 0.000 0.000 0.304 176 V C 0.634 176.865 176.094 0.229 0.000 1.040 176 V CA 0.239 62.694 62.300 0.258 0.000 1.149 176 V CB 0.472 32.416 31.823 0.201 0.000 0.914 176 V HN 0.892 nan 8.190 nan 0.000 0.487 177 D N 4.261 124.709 120.400 0.080 0.000 2.363 177 D HA 0.015 4.655 4.640 0.000 0.000 0.263 177 D C 1.111 177.320 176.300 -0.151 0.000 1.258 177 D CA 0.181 54.111 54.000 -0.115 0.000 0.907 177 D CB 0.471 41.288 40.800 0.028 0.000 1.107 177 D HN 0.469 nan 8.370 nan 0.000 0.495 178 R N 2.530 122.829 120.500 -0.335 0.000 2.236 178 R HA -0.092 4.248 4.340 0.000 0.000 0.208 178 R C 1.823 177.998 176.300 -0.208 0.000 1.036 178 R CA 1.047 57.033 56.100 -0.190 0.000 1.001 178 R CB 0.294 30.533 30.300 -0.102 0.000 0.896 178 R HN 0.379 nan 8.270 nan 0.000 0.464 179 K N -1.277 118.861 120.400 -0.436 0.000 2.262 179 K HA 0.020 4.340 4.320 0.000 0.000 0.200 179 K C 0.251 176.788 176.600 -0.106 0.000 1.049 179 K CA 0.749 56.805 56.287 -0.385 0.000 0.979 179 K CB 0.309 32.354 32.500 -0.760 0.000 0.773 179 K HN -0.112 nan 8.250 nan 0.000 0.474 180 N N 0.171 118.845 118.700 -0.044 0.000 2.701 180 N HA 0.251 4.991 4.740 0.000 0.000 0.258 180 N C -2.669 172.869 175.510 0.047 0.000 1.262 180 N CA -1.994 51.098 53.050 0.070 0.000 0.780 180 N CB 1.635 40.213 38.487 0.151 0.000 1.380 180 N HN -0.191 nan 8.380 nan 0.000 0.548 181 P HA -0.041 nan 4.420 nan 0.000 0.239 181 P C 0.966 177.741 177.300 -0.875 0.000 1.184 181 P CA 0.672 63.642 63.100 -0.218 0.000 0.760 181 P CB 0.023 31.740 31.700 0.029 0.000 0.884 182 H N -0.658 117.886 119.070 -0.877 0.000 2.390 182 H HA -0.101 4.455 4.556 0.000 0.000 0.298 182 H C 0.209 174.892 175.328 -1.074 0.000 1.106 182 H CA 1.247 56.546 56.048 -1.248 0.000 1.297 182 H CB -0.419 28.927 29.762 -0.693 0.000 1.375 182 H HN 0.003 nan 8.280 nan 0.000 0.509 183 F N -0.209 119.517 119.950 -0.375 0.000 2.440 183 F HA 0.437 4.964 4.527 0.000 0.000 0.328 183 F C -0.072 175.595 175.800 -0.223 0.000 1.070 183 F CA -0.863 56.969 58.000 -0.280 0.000 1.011 183 F CB 1.204 40.144 39.000 -0.100 0.000 1.226 183 F HN -0.110 nan 8.300 nan 0.000 0.491 184 I N 1.454 122.066 120.570 0.069 0.000 2.569 184 I HA 0.445 4.615 4.170 0.000 0.000 0.296 184 I C -1.188 174.988 176.117 0.098 0.000 1.028 184 I CA -0.428 60.924 61.300 0.085 0.000 1.082 184 I CB 1.814 39.827 38.000 0.023 0.000 1.264 184 I HN 0.481 nan 8.210 nan 0.000 0.429 185 C N 5.505 124.892 119.300 0.145 0.000 2.634 185 C HA 0.487 4.948 4.460 0.000 0.000 0.313 185 C C -2.533 172.523 174.990 0.110 0.000 1.198 185 C CA -1.477 57.580 59.018 0.065 0.000 1.605 185 C CB 1.974 29.764 27.740 0.084 0.000 2.196 185 C HN 0.410 nan 8.230 nan 0.000 0.486 186 P HA 0.348 nan 4.420 nan 0.000 0.265 186 P C -0.629 176.744 177.300 0.123 0.000 1.193 186 P CA 0.717 63.936 63.100 0.198 0.000 0.765 186 P CB 0.476 32.049 31.700 -0.211 0.000 0.823 187 A N 2.627 125.544 122.820 0.162 0.000 2.569 187 A HA 0.861 5.181 4.320 0.000 0.000 0.290 187 A C -0.923 176.662 177.584 0.001 0.000 1.136 187 A CA -0.379 51.598 52.037 -0.101 0.000 0.710 187 A CB 1.305 20.065 19.000 -0.400 0.000 1.303 187 A HN 0.388 nan 8.150 nan 0.000 0.413 188 T N 1.239 115.724 114.554 -0.115 0.000 2.912 188 T HA 0.456 4.806 4.350 0.000 0.000 0.299 188 T C -0.510 174.088 174.700 -0.171 0.000 1.052 188 T CA -0.412 61.650 62.100 -0.063 0.000 0.996 188 T CB 1.004 69.864 68.868 -0.013 0.000 1.070 188 T HN 0.459 nan 8.240 nan 0.000 0.465 189 I N 3.007 123.493 120.570 -0.141 0.000 2.517 189 I HA 0.190 4.360 4.170 0.000 0.000 0.285 189 I C 1.529 177.544 176.117 -0.170 0.000 1.106 189 I CA 0.275 61.452 61.300 -0.206 0.000 1.402 189 I CB 0.455 38.375 38.000 -0.133 0.000 1.399 189 I HN 0.975 nan 8.210 nan 0.000 0.535 190 G N 5.531 114.182 108.800 -0.249 0.000 2.545 190 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 190 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 190 G C 0.467 175.273 174.900 -0.156 0.000 1.144 190 G CA 0.178 45.156 45.100 -0.203 0.000 0.813 190 G HN 0.628 nan 8.290 nan 0.000 0.531 191 E N -1.078 119.010 120.200 -0.188 0.000 2.388 191 E HA 0.444 4.794 4.350 0.000 0.000 0.280 191 E C -1.939 174.676 176.600 0.025 0.000 1.019 191 E CA -0.622 55.750 56.400 -0.046 0.000 0.806 191 E CB 2.284 31.998 29.700 0.023 0.000 1.246 191 E HN -0.100 nan 8.360 nan 0.000 0.443 192 V N 3.304 123.290 119.914 0.120 0.000 2.495 192 V HA 0.590 4.710 4.120 0.000 0.000 0.298 192 V C -0.473 175.741 176.094 0.201 0.000 1.031 192 V CA -0.599 61.800 62.300 0.166 0.000 0.871 192 V CB 1.640 33.530 31.823 0.110 0.000 0.988 192 V HN 0.575 nan 8.190 nan 0.000 0.432 193 R N 3.173 123.808 120.500 0.224 0.000 2.468 193 R HA 0.564 4.904 4.340 0.000 0.000 0.302 193 R C 0.767 177.102 176.300 0.059 0.000 1.041 193 R CA 0.159 56.312 56.100 0.089 0.000 0.899 193 R CB 1.690 31.959 30.300 -0.050 0.000 1.167 193 R HN 1.066 nan 8.270 nan 0.000 0.483 194 G N 1.523 110.352 108.800 0.049 0.000 2.629 194 G HA2 -0.403 3.557 3.960 0.000 0.000 0.313 194 G HA3 -0.403 3.557 3.960 0.000 0.000 0.313 194 G C 0.706 175.679 174.900 0.120 0.000 1.217 194 G CA 0.632 45.764 45.100 0.053 0.000 0.994 194 G HN 0.492 nan 8.290 nan 0.000 0.549 195 S N 1.964 117.764 115.700 0.166 0.000 2.603 195 S HA 0.233 4.703 4.470 0.000 0.000 0.220 195 S C 0.551 175.356 174.600 0.341 0.000 0.967 195 S CA 0.866 59.278 58.200 0.353 0.000 0.920 195 S CB 0.088 63.477 63.200 0.315 0.000 0.773 195 S HN 0.527 nan 8.310 nan 0.000 0.529 196 E N 1.527 121.856 120.200 0.215 0.000 2.222 196 E HA 0.522 4.872 4.350 0.000 0.000 0.272 196 E C -0.318 176.463 176.600 0.302 0.000 0.982 196 E CA -0.576 55.964 56.400 0.232 0.000 0.842 196 E CB 2.012 31.808 29.700 0.160 0.000 1.144 196 E HN 0.120 nan 8.360 nan 0.000 0.397 197 V N -0.768 119.284 119.914 0.230 0.000 2.876 197 V HA 0.504 4.624 4.120 0.000 0.000 0.312 197 V C -0.736 175.195 176.094 -0.272 0.000 1.085 197 V CA -1.234 61.066 62.300 0.000 0.000 0.945 197 V CB 1.800 33.443 31.823 -0.301 0.000 1.017 197 V HN 0.462 nan 8.190 nan 0.000 0.428 198 L N 4.391 125.179 121.223 -0.724 0.000 2.260 198 L HA 0.635 4.975 4.340 0.000 0.000 0.289 198 L C -0.209 176.186 176.870 -0.792 0.000 1.057 198 L CA 0.131 54.250 54.840 -1.202 0.000 0.811 198 L CB 1.159 42.298 42.059 -1.534 0.000 1.184 198 L HN 0.670 nan 8.230 nan 0.000 0.429 199 V N 4.229 123.609 119.914 -0.889 0.000 2.432 199 V HA 0.500 4.620 4.120 0.000 0.000 0.275 199 V C 0.430 176.134 176.094 -0.650 0.000 1.043 199 V CA -0.194 61.618 62.300 -0.813 0.000 0.925 199 V CB 1.265 32.461 31.823 -1.045 0.000 0.985 199 V HN 0.899 nan 8.190 nan 0.000 0.466 200 T N 2.067 116.305 114.554 -0.527 0.000 2.841 200 T HA 0.691 5.041 4.350 0.000 0.000 0.283 200 T C -0.867 173.570 174.700 -0.439 0.000 1.000 200 T CA -0.511 61.388 62.100 -0.335 0.000 0.977 200 T CB 1.035 69.796 68.868 -0.177 0.000 0.979 200 T HN 0.145 nan 8.240 nan 0.000 0.446 201 F N 1.910 121.725 119.950 -0.225 0.000 2.411 201 F HA 0.345 4.872 4.527 -0.000 0.000 0.355 201 F C 0.621 176.235 175.800 -0.309 0.000 1.117 201 F CA -0.724 56.973 58.000 -0.504 0.000 1.139 201 F CB 0.684 38.869 39.000 -1.358 0.000 1.120 201 F HN 0.539 nan 8.300 nan 0.000 0.493 202 D N 2.166 122.539 120.400 -0.044 0.000 2.487 202 D HA 0.320 4.960 4.640 0.000 0.000 0.243 202 D C 1.153 177.569 176.300 0.194 0.000 1.154 202 D CA 1.438 55.500 54.000 0.104 0.000 0.876 202 D CB 0.846 41.754 40.800 0.181 0.000 1.161 202 D HN 0.823 nan 8.370 nan 0.000 0.478 203 G N 1.750 110.703 108.800 0.254 0.000 2.199 203 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 203 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 203 G C 0.689 175.848 174.900 0.433 0.000 0.982 203 G CA -0.076 45.207 45.100 0.305 0.000 0.632 203 G HN 0.476 nan 8.290 nan 0.000 0.529 204 W N 0.798 122.165 121.300 0.111 0.000 3.290 204 W HA 0.496 5.156 4.660 0.000 0.000 0.287 204 W C 1.480 178.067 176.519 0.114 0.000 1.288 204 W CA -0.205 57.211 57.345 0.118 0.000 1.725 204 W CB -0.169 29.400 29.460 0.182 0.000 1.103 204 W HN 0.384 nan 8.180 nan 0.000 0.670 205 R N 0.165 120.843 120.500 0.296 0.000 3.416 205 R HA -0.198 4.142 4.340 0.000 0.000 0.263 205 R C 1.292 177.699 176.300 0.178 0.000 1.053 205 R CA 0.720 56.931 56.100 0.185 0.000 0.705 205 R CB -1.894 28.484 30.300 0.129 0.000 1.124 205 R HN 0.390 nan 8.270 nan 0.000 0.444 206 G N -1.820 107.109 108.800 0.215 0.000 2.268 206 G HA2 -0.316 3.644 3.960 0.000 0.000 0.240 206 G HA3 -0.316 3.644 3.960 0.000 0.000 0.240 206 G C 0.369 175.414 174.900 0.242 0.000 1.010 206 G CA 0.103 45.310 45.100 0.178 0.000 0.618 206 G HN 0.976 nan 8.290 nan 0.000 0.516 207 A N -0.401 122.614 122.820 0.325 0.000 2.546 207 A HA 0.589 4.909 4.320 0.000 0.000 0.243 207 A C 1.076 179.068 177.584 0.680 0.000 1.063 207 A CA 1.299 53.559 52.037 0.371 0.000 0.757 207 A CB -0.486 18.742 19.000 0.379 0.000 0.991 207 A HN 1.490 nan 8.150 nan 0.000 0.503 208 F N -0.688 119.457 119.950 0.326 0.000 3.006 208 F HA -0.206 4.321 4.527 -0.000 0.000 0.289 208 F C 0.365 176.445 175.800 0.467 0.000 0.772 208 F CA 1.078 59.300 58.000 0.369 0.000 1.162 208 F CB -1.995 37.253 39.000 0.413 0.000 1.382 208 F HN 0.666 nan 8.300 nan 0.000 0.406 209 D N 0.756 121.417 120.400 0.435 0.000 2.506 209 D HA 0.278 4.918 4.640 0.000 0.000 0.234 209 D C 0.021 176.478 176.300 0.262 0.000 1.143 209 D CA 1.169 55.306 54.000 0.227 0.000 0.871 209 D CB 0.253 41.073 40.800 0.033 0.000 1.190 209 D HN 0.471 nan 8.370 nan 0.000 0.459 210 Y N -1.248 119.018 120.300 -0.057 0.000 2.592 210 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 210 Y C -1.665 174.134 175.900 -0.168 0.000 1.136 210 Y CA -1.597 56.489 58.100 -0.023 0.000 1.042 210 Y CB 0.525 39.061 38.460 0.128 0.000 1.325 210 Y HN 0.263 nan 8.280 nan 0.000 0.457 211 W N 2.637 123.925 121.300 -0.020 0.000 2.376 211 W HA 0.633 5.293 4.660 0.000 0.000 0.322 211 W C -0.334 176.160 176.519 -0.041 0.000 1.160 211 W CA -0.173 57.100 57.345 -0.120 0.000 1.218 211 W CB 1.687 31.131 29.460 -0.027 0.000 1.205 211 W HN 0.964 nan 8.180 nan 0.000 0.559 212 C N 1.675 121.037 119.300 0.104 0.000 3.171 212 C HA 0.773 5.233 4.460 0.000 0.000 0.308 212 C C -0.211 174.821 174.990 0.069 0.000 1.334 212 C CA -1.589 57.497 59.018 0.114 0.000 1.473 212 C CB 1.406 29.214 27.740 0.113 0.000 1.866 212 C HN 0.811 nan 8.230 nan 0.000 0.465 213 R N 0.170 120.687 120.500 0.027 0.000 2.560 213 R HA 0.446 4.786 4.340 0.000 0.000 0.270 213 R C 1.103 177.377 176.300 -0.043 0.000 1.074 213 R CA -0.293 55.789 56.100 -0.031 0.000 1.140 213 R CB 0.401 30.613 30.300 -0.146 0.000 1.073 213 R HN 0.848 nan 8.270 nan 0.000 0.527 214 F N 0.569 120.562 119.950 0.073 0.000 2.333 214 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 214 F C 1.187 177.081 175.800 0.156 0.000 1.083 214 F CA 0.635 58.732 58.000 0.163 0.000 1.395 214 F CB -0.206 38.951 39.000 0.262 0.000 1.056 214 F HN 0.530 nan 8.300 nan 0.000 0.529 215 D N 0.206 120.361 120.400 -0.408 0.000 2.328 215 D HA 0.028 4.668 4.640 0.000 0.000 0.226 215 D C 0.721 176.970 176.300 -0.084 0.000 1.066 215 D CA 0.154 54.028 54.000 -0.211 0.000 0.861 215 D CB -0.692 39.876 40.800 -0.387 0.000 0.912 215 D HN 0.241 nan 8.370 nan 0.000 0.521 216 S N 0.388 116.052 115.700 -0.060 0.000 2.558 216 S HA -0.023 4.447 4.470 0.000 0.000 0.291 216 S C 1.152 175.708 174.600 -0.073 0.000 1.306 216 S CA -0.391 57.784 58.200 -0.042 0.000 1.056 216 S CB 0.544 63.734 63.200 -0.017 0.000 0.836 216 S HN 0.079 nan 8.310 nan 0.000 0.504 217 R N 2.596 123.048 120.500 -0.080 0.000 2.310 217 R HA 0.121 4.461 4.340 0.000 0.000 0.202 217 R C 0.099 176.206 176.300 -0.321 0.000 0.933 217 R CA 0.196 56.204 56.100 -0.153 0.000 1.054 217 R CB -0.456 29.828 30.300 -0.027 0.000 0.985 217 R HN 0.605 nan 8.270 nan 0.000 0.489 218 D N 0.949 121.205 120.400 -0.240 0.000 2.339 218 D HA 0.106 4.746 4.640 0.000 0.000 0.217 218 D C 0.772 176.825 176.300 -0.413 0.000 1.050 218 D CA 0.230 54.099 54.000 -0.219 0.000 0.856 218 D CB 0.356 41.174 40.800 0.029 0.000 0.922 218 D HN 0.323 nan 8.370 nan 0.000 0.518 219 I N -2.811 117.373 120.570 -0.643 0.000 2.646 219 I HA 0.632 4.802 4.170 0.000 0.000 0.299 219 I C -1.068 174.571 176.117 -0.797 0.000 1.036 219 I CA -1.025 60.014 61.300 -0.435 0.000 1.074 219 I CB 1.834 39.813 38.000 -0.035 0.000 1.258 219 I HN -0.392 nan 8.210 nan 0.000 0.430 220 F N 3.047 122.876 119.950 -0.201 0.000 2.613 220 F HA 0.647 5.174 4.527 0.000 0.000 0.310 220 F C -2.530 172.578 175.800 -1.153 0.000 1.085 220 F CA -2.348 55.184 58.000 -0.781 0.000 0.945 220 F CB 1.835 40.403 39.000 -0.719 0.000 1.298 220 F HN 0.282 nan 8.300 nan 0.000 0.455 221 P HA 0.043 nan 4.420 nan 0.000 0.269 221 P C -0.243 176.836 177.300 -0.368 0.000 1.215 221 P CA -0.068 62.504 63.100 -0.880 0.000 0.780 221 P CB 0.987 32.347 31.700 -0.567 0.000 0.898 222 V N 2.124 121.774 119.914 -0.440 0.000 2.681 222 V HA 0.103 4.223 4.120 0.000 0.000 0.306 222 V C 1.850 177.675 176.094 -0.447 0.000 1.077 222 V CA 2.396 64.222 62.300 -0.790 0.000 1.224 222 V CB -0.689 30.479 31.823 -1.092 0.000 0.879 222 V HN 1.097 nan 8.190 nan 0.000 0.494 223 G N 3.992 112.622 108.800 -0.284 0.000 2.175 223 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 223 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 223 G C 0.814 175.749 174.900 0.058 0.000 0.982 223 G CA 0.501 45.612 45.100 0.017 0.000 0.641 223 G HN 0.866 nan 8.290 nan 0.000 0.527 224 W N 0.595 121.824 121.300 -0.119 0.000 2.335 224 W HA -0.207 4.453 4.660 0.000 0.000 0.311 224 W C 2.349 178.775 176.519 -0.155 0.000 1.213 224 W CA 2.120 59.376 57.345 -0.150 0.000 1.274 224 W CB -0.819 28.515 29.460 -0.211 0.000 1.148 224 W HN 0.380 nan 8.180 nan 0.000 0.498 225 C N 0.949 120.300 119.300 0.085 0.000 2.413 225 C HA -0.256 4.204 4.460 0.000 0.000 0.276 225 C C 3.224 178.166 174.990 -0.080 0.000 1.236 225 C CA 2.294 61.300 59.018 -0.020 0.000 1.735 225 C CB -1.413 26.359 27.740 0.054 0.000 2.031 225 C HN 0.549 nan 8.230 nan 0.000 0.474 226 S N 0.460 116.157 115.700 -0.006 0.000 2.406 226 S HA -0.098 4.372 4.470 0.000 0.000 0.228 226 S C 1.694 176.231 174.600 -0.104 0.000 1.020 226 S CA 1.011 59.198 58.200 -0.021 0.000 0.965 226 S CB -0.616 62.617 63.200 0.055 0.000 0.798 226 S HN 0.448 nan 8.310 nan 0.000 0.488 227 L N 2.985 124.106 121.223 -0.171 0.000 2.046 227 L HA -0.047 4.293 4.340 0.000 0.000 0.208 227 L C 2.541 179.204 176.870 -0.345 0.000 1.077 227 L CA 2.408 57.093 54.840 -0.258 0.000 0.747 227 L CB -1.053 40.811 42.059 -0.325 0.000 0.896 227 L HN 0.662 nan 8.230 nan 0.000 0.432 228 T N -4.794 109.478 114.554 -0.471 0.000 3.022 228 T HA 0.375 4.725 4.350 0.000 0.000 0.250 228 T C 1.308 175.855 174.700 -0.256 0.000 1.060 228 T CA 0.277 62.100 62.100 -0.462 0.000 1.013 228 T CB 0.182 68.612 68.868 -0.730 0.000 0.982 228 T HN 0.581 nan 8.240 nan 0.000 0.508 229 G N 1.152 109.835 108.800 -0.195 0.000 2.132 229 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 229 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 229 G C -0.302 174.533 174.900 -0.110 0.000 1.000 229 G CA 0.052 45.081 45.100 -0.119 0.000 0.693 229 G HN 0.609 nan 8.290 nan 0.000 0.515 230 D N -0.125 120.195 120.400 -0.134 0.000 2.478 230 D HA 0.299 4.939 4.640 0.000 0.000 0.269 230 D C 0.555 176.769 176.300 -0.145 0.000 1.232 230 D CA -0.469 53.442 54.000 -0.147 0.000 1.059 230 D CB 0.426 41.136 40.800 -0.148 0.000 1.104 230 D HN 0.309 nan 8.370 nan 0.000 0.566 231 N N 0.803 119.364 118.700 -0.231 0.000 2.558 231 N HA 0.250 4.990 4.740 0.000 0.000 0.233 231 N C -0.667 174.839 175.510 -0.008 0.000 1.038 231 N CA -0.458 52.483 53.050 -0.183 0.000 0.934 231 N CB 1.067 39.225 38.487 -0.547 0.000 1.175 231 N HN 0.142 nan 8.380 nan 0.000 0.512 232 L N 2.171 123.407 121.223 0.021 0.000 2.281 232 L HA 0.227 4.567 4.340 0.000 0.000 0.285 232 L C -0.109 176.731 176.870 -0.051 0.000 1.074 232 L CA -0.348 54.488 54.840 -0.007 0.000 0.817 232 L CB 0.888 42.923 42.059 -0.039 0.000 1.168 232 L HN 0.438 nan 8.230 nan 0.000 0.434 233 Q N 7.784 127.525 119.800 -0.098 0.000 2.349 233 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 233 Q C -2.363 173.397 176.000 -0.401 0.000 0.980 233 Q CA -1.893 53.744 55.803 -0.277 0.000 0.924 233 Q CB 0.991 29.483 28.738 -0.411 0.000 1.209 233 Q HN 0.430 nan 8.270 nan 0.000 0.445 234 P HA 0.108 nan 4.420 nan 0.000 0.269 234 P C -2.307 174.756 177.300 -0.394 0.000 1.215 234 P CA -0.835 61.876 63.100 -0.648 0.000 0.780 234 P CB -0.139 31.334 31.700 -0.378 0.000 0.898 235 P HA 0.000 nan 4.420 nan 0.000 0.216 235 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 235 P CB 0.000 31.643 31.700 -0.095 0.000 0.726