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 1r45_1_B DATA FIRST_RESID 44 DATA SEQUENCE DTFTEFTNVE EAKKWGNAQY KKYGLSKPEQ EAIKFYTRDA SKINGPLRAN DATA SEQUENCE QGNENGLPAD ILQKVKLIDQ SFSKMKMPQN IILFRGDDPA YLGPEFQDKI DATA SEQUENCE LNKDGTINKT VFEQVKAKFL KKDRTEYGYI STSLMSAQFG GRPIVTKFKV DATA SEQUENCE TNGSKGGYID PISYFPGQLE VLLPRNNSYY ISDMQISPNN RQIMITAMIF DATA SEQUENCE K 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.339 176.300 0.064 0.000 2.045 44 D CA 0.000 54.020 54.000 0.033 0.000 0.868 44 D CB 0.000 40.821 40.800 0.035 0.000 0.688 45 T N 0.828 115.355 114.554 -0.045 0.000 2.771 45 T HA 0.533 4.912 4.350 0.048 0.000 0.281 45 T C -0.981 173.658 174.700 -0.103 0.000 0.982 45 T CA -0.223 61.882 62.100 0.008 0.000 0.978 45 T CB 0.334 69.190 68.868 -0.019 0.000 0.930 45 T HN -0.099 nan 8.240 nan 0.000 0.447 46 F N 2.318 122.225 119.950 -0.072 0.000 2.415 46 F HA 0.337 4.895 4.527 0.052 0.000 0.348 46 F C 1.267 176.963 175.800 -0.173 0.000 1.119 46 F CA -0.787 57.145 58.000 -0.114 0.000 1.069 46 F CB 1.268 40.206 39.000 -0.104 0.000 1.124 46 F HN 0.337 nan 8.300 nan 0.000 0.472 47 T N 3.040 117.508 114.554 -0.142 0.000 2.834 47 T HA 0.100 4.479 4.350 0.048 0.000 0.298 47 T C -0.184 174.310 174.700 -0.344 0.000 0.966 47 T CA -0.149 61.751 62.100 -0.334 0.000 1.141 47 T CB 0.225 68.725 68.868 -0.612 0.000 0.905 47 T HN 0.556 nan 8.240 nan 0.000 0.535 48 E N 3.146 123.183 120.200 -0.271 0.000 2.182 48 E HA 0.321 4.700 4.350 0.048 0.000 0.258 48 E C -0.951 175.567 176.600 -0.137 0.000 0.879 48 E CA -0.698 55.635 56.400 -0.111 0.000 0.754 48 E CB 0.527 30.264 29.700 0.061 0.000 1.162 48 E HN 0.390 nan 8.360 nan 0.000 0.419 49 F N 2.381 122.356 119.950 0.041 0.000 2.538 49 F HA 0.026 4.579 4.527 0.044 0.000 0.371 49 F C 2.004 177.832 175.800 0.047 0.000 1.087 49 F CA 0.369 58.386 58.000 0.029 0.000 1.250 49 F CB 1.240 40.254 39.000 0.024 0.000 1.110 49 F HN 0.534 nan 8.300 nan 0.000 0.570 50 T N -1.137 113.546 114.554 0.215 0.000 3.067 50 T HA 0.129 4.508 4.350 0.048 0.000 0.257 50 T C 0.057 174.816 174.700 0.098 0.000 1.105 50 T CA 0.557 62.728 62.100 0.118 0.000 1.104 50 T CB -0.630 68.285 68.868 0.078 0.000 0.925 50 T HN 0.664 nan 8.240 nan 0.000 0.498 51 N N -1.508 117.266 118.700 0.124 0.000 2.961 51 N HA 0.371 5.140 4.740 0.048 0.000 0.245 51 N C 0.227 175.767 175.510 0.050 0.000 1.404 51 N CA -0.748 52.342 53.050 0.066 0.000 0.880 51 N CB 1.219 39.735 38.487 0.048 0.000 1.461 51 N HN -0.207 nan 8.380 nan 0.000 0.510 52 V N 0.336 120.261 119.914 0.018 0.000 2.343 52 V HA -0.201 3.948 4.120 0.048 0.000 0.247 52 V C 2.122 178.203 176.094 -0.021 0.000 1.051 52 V CA 1.923 64.223 62.300 -0.000 0.000 1.036 52 V CB -0.810 31.013 31.823 -0.001 0.000 0.654 52 V HN 0.745 nan 8.190 nan 0.000 0.451 53 E N -0.228 119.968 120.200 -0.007 0.000 2.058 53 E HA -0.253 4.126 4.350 0.048 0.000 0.194 53 E C 2.306 178.887 176.600 -0.032 0.000 0.997 53 E CA 1.602 57.995 56.400 -0.013 0.000 0.801 53 E CB -0.111 29.592 29.700 0.005 0.000 0.746 53 E HN 0.684 nan 8.360 nan 0.000 0.450 54 E N 0.149 120.349 120.200 -0.001 0.000 2.106 54 E HA -0.166 4.213 4.350 0.048 0.000 0.192 54 E C 2.035 178.476 176.600 -0.265 0.000 0.984 54 E CA 0.764 57.179 56.400 0.026 0.000 0.806 54 E CB -0.068 29.756 29.700 0.206 0.000 0.750 54 E HN 0.192 nan 8.360 nan 0.000 0.458 55 A N 1.829 124.402 122.820 -0.411 0.000 1.877 55 A HA -0.212 4.137 4.320 0.048 0.000 0.216 55 A C 1.977 179.226 177.584 -0.558 0.000 1.186 55 A CA 1.451 52.946 52.037 -0.903 0.000 0.620 55 A CB -0.275 18.501 19.000 -0.372 0.000 0.822 55 A HN 0.042 nan 8.150 nan 0.000 0.443 56 K N -0.283 119.962 120.400 -0.258 0.000 2.097 56 K HA -0.158 4.191 4.320 0.048 0.000 0.206 56 K C 2.201 178.671 176.600 -0.217 0.000 1.049 56 K CA 1.551 57.735 56.287 -0.173 0.000 0.933 56 K CB -0.148 32.332 32.500 -0.034 0.000 0.717 56 K HN 0.514 nan 8.250 nan 0.000 0.442 57 K N 0.288 120.591 120.400 -0.161 0.000 2.032 57 K HA -0.224 4.125 4.320 0.048 0.000 0.209 57 K C 1.992 178.520 176.600 -0.121 0.000 1.048 57 K CA 1.729 57.956 56.287 -0.100 0.000 0.927 57 K CB -0.213 32.273 32.500 -0.022 0.000 0.712 57 K HN 0.280 nan 8.250 nan 0.000 0.441 58 W N 0.838 121.946 121.300 -0.321 0.000 2.381 58 W HA -0.030 4.656 4.660 0.043 0.000 0.301 58 W C 1.830 178.150 176.519 -0.331 0.000 1.205 58 W CA 1.956 59.176 57.345 -0.208 0.000 1.285 58 W CB -0.650 28.839 29.460 0.048 0.000 1.133 58 W HN 0.183 nan 8.180 nan 0.000 0.521 59 G N 0.791 109.306 108.800 -0.475 0.000 2.446 59 G HA2 -0.355 3.634 3.960 0.048 0.000 0.217 59 G HA3 -0.355 3.634 3.960 0.048 0.000 0.217 59 G C 1.431 175.854 174.900 -0.796 0.000 1.168 59 G CA 1.372 45.737 45.100 -1.224 0.000 0.771 59 G HN 0.249 nan 8.290 nan 0.000 0.551 60 N N 1.253 119.679 118.700 -0.457 0.000 2.120 60 N HA -0.082 4.687 4.740 0.048 0.000 0.188 60 N C 2.476 177.870 175.510 -0.193 0.000 1.024 60 N CA 1.316 54.287 53.050 -0.132 0.000 0.852 60 N CB -0.545 37.897 38.487 -0.075 0.000 1.003 60 N HN 0.318 nan 8.380 nan 0.000 0.424 61 A N 0.888 123.519 122.820 -0.316 0.000 1.933 61 A HA -0.137 4.212 4.320 0.048 0.000 0.218 61 A C 2.153 179.486 177.584 -0.420 0.000 1.175 61 A CA 1.167 53.019 52.037 -0.308 0.000 0.628 61 A CB -0.265 18.566 19.000 -0.282 0.000 0.814 61 A HN 0.145 nan 8.150 nan 0.000 0.444 62 Q N -1.654 117.751 119.800 -0.657 0.000 2.083 62 Q HA -0.115 4.254 4.340 0.048 0.000 0.198 62 Q C 1.912 177.388 176.000 -0.874 0.000 0.969 62 Q CA 1.650 57.053 55.803 -0.667 0.000 0.838 62 Q CB -0.735 27.502 28.738 -0.836 0.000 0.900 62 Q HN 0.854 nan 8.270 nan 0.000 0.436 63 Y N 1.976 121.748 120.300 -0.880 0.000 2.207 63 Y HA -0.212 4.372 4.550 0.056 0.000 0.287 63 Y C 1.761 177.253 175.900 -0.680 0.000 1.156 63 Y CA 1.475 58.965 58.100 -1.016 0.000 1.182 63 Y CB 0.120 38.446 38.460 -0.223 0.000 0.979 63 Y HN -0.065 nan 8.280 nan 0.000 0.521 64 K N 0.702 120.842 120.400 -0.433 0.000 2.281 64 K HA -0.163 4.186 4.320 0.048 0.000 0.203 64 K C 1.515 177.899 176.600 -0.360 0.000 1.046 64 K CA 1.570 57.657 56.287 -0.332 0.000 0.938 64 K CB -0.170 32.235 32.500 -0.159 0.000 0.737 64 K HN 0.500 nan 8.250 nan 0.000 0.458 65 K N -0.685 119.467 120.400 -0.415 0.000 2.393 65 K HA 0.024 4.373 4.320 0.048 0.000 0.193 65 K C 1.582 178.112 176.600 -0.118 0.000 1.026 65 K CA 0.117 56.268 56.287 -0.226 0.000 1.064 65 K CB 0.118 32.524 32.500 -0.156 0.000 0.833 65 K HN 0.010 nan 8.250 nan 0.000 0.521 66 Y N 1.007 121.160 120.300 -0.244 0.000 2.163 66 Y HA -0.009 4.560 4.550 0.031 0.000 0.288 66 Y C 1.806 177.599 175.900 -0.179 0.000 1.136 66 Y CA 0.768 58.744 58.100 -0.207 0.000 1.147 66 Y CB -0.970 37.334 38.460 -0.261 0.000 0.987 66 Y HN 0.241 nan 8.280 nan 0.000 0.509 67 G N 0.853 109.616 108.800 -0.063 0.000 2.295 67 G HA2 -0.291 3.698 3.960 0.048 0.000 0.287 67 G HA3 -0.291 3.698 3.960 0.048 0.000 0.287 67 G C -0.069 174.806 174.900 -0.042 0.000 1.055 67 G CA 0.119 45.182 45.100 -0.062 0.000 0.922 67 G HN 0.282 nan 8.290 nan 0.000 0.503 68 L N 0.911 122.107 121.223 -0.044 0.000 2.490 68 L HA 0.293 4.662 4.340 0.048 0.000 0.274 68 L C 1.659 178.509 176.870 -0.032 0.000 1.201 68 L CA 0.338 55.152 54.840 -0.043 0.000 0.869 68 L CB 0.557 42.601 42.059 -0.026 0.000 1.123 68 L HN 0.593 nan 8.230 nan 0.000 0.484 69 S N 2.738 118.416 115.700 -0.036 0.000 2.596 69 S HA 0.056 4.555 4.470 0.048 0.000 0.260 69 S C 1.000 175.591 174.600 -0.015 0.000 1.336 69 S CA -0.548 57.637 58.200 -0.025 0.000 0.993 69 S CB 1.212 64.395 63.200 -0.027 0.000 0.923 69 S HN 0.688 nan 8.310 nan 0.000 0.567 70 K N 1.218 121.612 120.400 -0.009 0.000 2.026 70 K HA -0.042 4.307 4.320 0.048 0.000 0.208 70 K C -0.977 175.620 176.600 -0.005 0.000 1.048 70 K CA 1.623 57.909 56.287 -0.001 0.000 0.929 70 K CB -1.821 30.679 32.500 -0.000 0.000 0.713 70 K HN 0.479 nan 8.250 nan 0.000 0.439 71 P HA -0.081 nan 4.420 nan 0.000 0.217 71 P C 0.812 178.095 177.300 -0.029 0.000 1.150 71 P CA 1.294 64.382 63.100 -0.021 0.000 0.832 71 P CB 0.014 31.699 31.700 -0.025 0.000 0.787 72 E N -0.326 119.851 120.200 -0.039 0.000 2.051 72 E HA -0.221 4.158 4.350 0.048 0.000 0.192 72 E C 2.203 178.773 176.600 -0.051 0.000 0.991 72 E CA 1.073 57.433 56.400 -0.067 0.000 0.799 72 E CB -0.400 29.245 29.700 -0.092 0.000 0.748 72 E HN 0.393 nan 8.360 nan 0.000 0.449 73 Q N 0.501 120.292 119.800 -0.016 0.000 2.084 73 Q HA -0.190 4.179 4.340 0.048 0.000 0.202 73 Q C 2.073 178.092 176.000 0.031 0.000 0.978 73 Q CA 1.205 57.020 55.803 0.019 0.000 0.844 73 Q CB -0.060 28.706 28.738 0.047 0.000 0.898 73 Q HN 0.365 nan 8.270 nan 0.000 0.426 74 E N 0.467 120.684 120.200 0.028 0.000 2.106 74 E HA -0.158 4.221 4.350 0.048 0.000 0.192 74 E C 1.938 178.585 176.600 0.078 0.000 0.984 74 E CA 0.848 57.279 56.400 0.051 0.000 0.806 74 E CB -0.077 29.641 29.700 0.030 0.000 0.750 74 E HN 0.319 nan 8.360 nan 0.000 0.458 75 A N 1.280 124.120 122.820 0.033 0.000 1.898 75 A HA -0.135 4.214 4.320 0.048 0.000 0.216 75 A C 2.166 179.821 177.584 0.119 0.000 1.181 75 A CA 0.897 52.965 52.037 0.051 0.000 0.620 75 A CB -0.491 18.498 19.000 -0.019 0.000 0.819 75 A HN 0.112 nan 8.150 nan 0.000 0.442 76 I N -0.467 120.120 120.570 0.029 0.000 2.226 76 I HA -0.256 3.943 4.170 0.048 0.000 0.245 76 I C 2.537 178.745 176.117 0.153 0.000 1.100 76 I CA 1.773 63.089 61.300 0.026 0.000 1.374 76 I CB -0.204 37.752 38.000 -0.073 0.000 1.057 76 I HN 0.375 nan 8.210 nan 0.000 0.413 77 K N 0.954 121.435 120.400 0.135 0.000 2.057 77 K HA -0.242 4.107 4.320 0.048 0.000 0.207 77 K C 2.277 178.982 176.600 0.174 0.000 1.049 77 K CA 1.603 57.975 56.287 0.142 0.000 0.931 77 K CB -0.230 32.339 32.500 0.116 0.000 0.714 77 K HN 0.170 nan 8.250 nan 0.000 0.440 78 F N 0.826 120.811 119.950 0.059 0.000 2.095 78 F HA -0.287 4.268 4.527 0.047 0.000 0.298 78 F C 2.160 177.986 175.800 0.043 0.000 1.104 78 F CA 1.837 59.855 58.000 0.030 0.000 1.232 78 F CB -0.623 38.398 39.000 0.034 0.000 0.987 78 F HN 0.160 nan 8.300 nan 0.000 0.475 79 Y N 1.463 121.844 120.300 0.135 0.000 2.128 79 Y HA -0.295 4.287 4.550 0.054 0.000 0.284 79 Y C 2.823 178.700 175.900 -0.038 0.000 1.154 79 Y CA 2.698 60.819 58.100 0.035 0.000 1.149 79 Y CB -1.075 37.415 38.460 0.051 0.000 0.976 79 Y HN 0.230 nan 8.280 nan 0.000 0.505 80 T N -1.405 113.227 114.554 0.129 0.000 2.881 80 T HA -0.217 4.162 4.350 0.048 0.000 0.270 80 T C 1.997 176.692 174.700 -0.009 0.000 1.068 80 T CA 1.389 63.543 62.100 0.091 0.000 1.131 80 T CB -0.542 68.453 68.868 0.212 0.000 0.871 80 T HN 0.469 nan 8.240 nan 0.000 0.479 81 R N 1.574 121.921 120.500 -0.254 0.000 2.096 81 R HA -0.058 4.311 4.340 0.048 0.000 0.235 81 R C -0.139 175.961 176.300 -0.333 0.000 1.127 81 R CA 1.697 57.439 56.100 -0.597 0.000 0.968 81 R CB 0.067 29.850 30.300 -0.861 0.000 0.861 81 R HN 0.435 nan 8.270 nan 0.000 0.440 82 D N -1.983 118.185 120.400 -0.386 0.000 2.296 82 D HA 0.127 4.796 4.640 0.048 0.000 0.224 82 D C -0.244 175.822 176.300 -0.389 0.000 1.324 82 D CA 0.151 53.968 54.000 -0.306 0.000 0.940 82 D CB 1.198 41.822 40.800 -0.293 0.000 1.492 82 D HN 0.120 nan 8.370 nan 0.000 0.531 83 A N 2.157 124.715 122.820 -0.437 0.000 2.070 83 A HA -0.100 4.249 4.320 0.048 0.000 0.220 83 A C 2.070 179.508 177.584 -0.244 0.000 1.159 83 A CA 1.848 53.489 52.037 -0.661 0.000 0.656 83 A CB -0.381 18.127 19.000 -0.820 0.000 0.800 83 A HN 0.636 nan 8.150 nan 0.000 0.453 84 S N -0.118 115.499 115.700 -0.138 0.000 2.440 84 S HA -0.159 4.340 4.470 0.048 0.000 0.238 84 S C 1.618 176.225 174.600 0.011 0.000 1.010 84 S CA 1.344 59.527 58.200 -0.029 0.000 0.972 84 S CB -0.250 62.935 63.200 -0.026 0.000 0.774 84 S HN 0.460 nan 8.310 nan 0.000 0.501 85 K N 0.594 120.978 120.400 -0.027 0.000 2.365 85 K HA 0.211 4.560 4.320 0.048 0.000 0.199 85 K C 1.568 178.296 176.600 0.214 0.000 1.045 85 K CA 0.421 56.752 56.287 0.074 0.000 0.962 85 K CB -0.246 32.263 32.500 0.014 0.000 0.759 85 K HN 0.452 nan 8.250 nan 0.000 0.469 86 I N 0.577 121.288 120.570 0.234 0.000 3.194 86 I HA -0.054 4.145 4.170 0.048 0.000 0.271 86 I C 1.336 177.637 176.117 0.307 0.000 1.150 86 I CA 0.509 62.024 61.300 0.358 0.000 1.440 86 I CB -0.776 37.576 38.000 0.588 0.000 1.276 86 I HN 0.034 nan 8.210 nan 0.000 0.457 87 N N 1.571 120.445 118.700 0.291 0.000 2.331 87 N HA -0.058 4.711 4.740 0.048 0.000 0.180 87 N C 1.903 177.510 175.510 0.161 0.000 1.019 87 N CA 1.239 54.439 53.050 0.249 0.000 0.881 87 N CB -0.376 38.266 38.487 0.258 0.000 0.972 87 N HN 0.368 nan 8.380 nan 0.000 0.435 88 G N 2.072 110.947 108.800 0.126 0.000 2.453 88 G HA2 -0.164 3.825 3.960 0.048 0.000 0.215 88 G HA3 -0.164 3.825 3.960 0.048 0.000 0.215 88 G C -0.736 174.211 174.900 0.079 0.000 1.201 88 G CA 0.565 45.720 45.100 0.091 0.000 0.784 88 G HN 0.316 nan 8.290 nan 0.000 0.545 89 P HA -0.053 nan 4.420 nan 0.000 0.216 89 P C 2.028 179.349 177.300 0.035 0.000 1.150 89 P CA 0.714 63.850 63.100 0.061 0.000 0.843 89 P CB -0.090 31.661 31.700 0.085 0.000 0.787 90 L N -1.250 120.011 121.223 0.064 0.000 2.056 90 L HA -0.145 4.224 4.340 0.048 0.000 0.207 90 L C 2.667 179.507 176.870 -0.051 0.000 1.078 90 L CA 1.519 56.372 54.840 0.021 0.000 0.749 90 L CB -0.524 41.573 42.059 0.064 0.000 0.901 90 L HN -0.102 nan 8.230 nan 0.000 0.433 91 R N -0.199 120.324 120.500 0.039 0.000 2.081 91 R HA -0.141 4.228 4.340 0.048 0.000 0.235 91 R C 2.434 178.679 176.300 -0.091 0.000 1.131 91 R CA 1.299 57.420 56.100 0.034 0.000 0.960 91 R CB -0.528 29.858 30.300 0.143 0.000 0.856 91 R HN 0.347 nan 8.270 nan 0.000 0.436 92 A N 1.581 124.376 122.820 -0.042 0.000 1.917 92 A HA -0.170 4.179 4.320 0.048 0.000 0.219 92 A C 1.576 179.095 177.584 -0.108 0.000 1.182 92 A CA 1.569 53.576 52.037 -0.050 0.000 0.633 92 A CB -0.337 18.654 19.000 -0.015 0.000 0.819 92 A HN 0.300 nan 8.150 nan 0.000 0.448 93 N N -0.485 118.126 118.700 -0.148 0.000 2.268 93 N HA 0.083 4.852 4.740 0.048 0.000 0.204 93 N C -0.550 174.774 175.510 -0.309 0.000 1.124 93 N CA 0.291 53.242 53.050 -0.167 0.000 0.838 93 N CB 0.285 38.713 38.487 -0.099 0.000 0.994 93 N HN 0.540 nan 8.380 nan 0.000 0.489 94 Q N -0.471 118.980 119.800 -0.583 0.000 2.435 94 Q HA -0.236 4.133 4.340 0.048 0.000 0.312 94 Q C 0.810 176.240 176.000 -0.950 0.000 1.333 94 Q CA 0.490 55.552 55.803 -1.235 0.000 0.883 94 Q CB -1.804 26.591 28.738 -0.572 0.000 1.170 94 Q HN 0.565 nan 8.270 nan 0.000 0.443 95 G N -0.136 108.289 108.800 -0.624 0.000 2.189 95 G HA2 -0.397 3.592 3.960 0.048 0.000 0.267 95 G HA3 -0.397 3.592 3.960 0.048 0.000 0.267 95 G C -0.026 174.836 174.900 -0.063 0.000 0.975 95 G CA 0.267 45.294 45.100 -0.121 0.000 0.644 95 G HN 0.549 nan 8.290 nan 0.000 0.537 96 N N 1.571 120.209 118.700 -0.103 0.000 2.448 96 N HA 0.316 5.085 4.740 0.048 0.000 0.250 96 N C 1.635 177.129 175.510 -0.028 0.000 1.136 96 N CA 0.572 53.594 53.050 -0.047 0.000 0.953 96 N CB 0.234 38.691 38.487 -0.051 0.000 1.251 96 N HN 0.673 nan 8.380 nan 0.000 0.502 97 E N 2.100 122.299 120.200 -0.002 0.000 2.267 97 E HA -0.254 4.125 4.350 0.048 0.000 0.197 97 E C 0.470 177.076 176.600 0.011 0.000 0.998 97 E CA 1.268 57.677 56.400 0.015 0.000 0.830 97 E CB -0.326 29.396 29.700 0.037 0.000 0.751 97 E HN 0.639 nan 8.360 nan 0.000 0.491 98 N N 0.506 119.208 118.700 0.004 0.000 2.512 98 N HA -0.024 4.745 4.740 0.048 0.000 0.183 98 N C 1.619 177.127 175.510 -0.003 0.000 1.073 98 N CA 0.703 53.754 53.050 0.003 0.000 0.911 98 N CB 0.092 38.580 38.487 0.002 0.000 0.964 98 N HN 0.334 nan 8.380 nan 0.000 0.447 99 G N -0.071 108.723 108.800 -0.010 0.000 3.042 99 G HA2 0.141 4.130 3.960 0.048 0.000 0.212 99 G HA3 0.141 4.130 3.960 0.048 0.000 0.212 99 G C 0.352 175.248 174.900 -0.006 0.000 1.166 99 G CA -0.251 44.841 45.100 -0.013 0.000 0.767 99 G HN 0.084 nan 8.290 nan 0.000 0.546 100 L N 1.091 122.315 121.223 0.001 0.000 2.452 100 L HA 0.245 4.614 4.340 0.048 0.000 0.267 100 L C -1.808 175.070 176.870 0.013 0.000 1.188 100 L CA -1.725 53.123 54.840 0.013 0.000 0.821 100 L CB 0.547 42.623 42.059 0.027 0.000 1.102 100 L HN -0.067 nan 8.230 nan 0.000 0.470 101 P HA -0.028 nan 4.420 nan 0.000 0.268 101 P C 0.034 177.339 177.300 0.008 0.000 1.208 101 P CA 0.001 63.109 63.100 0.013 0.000 0.777 101 P CB 0.702 32.413 31.700 0.019 0.000 0.875 102 A N 3.018 125.839 122.820 0.001 0.000 1.933 102 A HA -0.213 4.136 4.320 0.048 0.000 0.218 102 A C 1.791 179.367 177.584 -0.014 0.000 1.175 102 A CA 1.993 54.028 52.037 -0.004 0.000 0.628 102 A CB -1.146 17.850 19.000 -0.006 0.000 0.814 102 A HN 0.702 nan 8.150 nan 0.000 0.444 103 D N 0.172 120.558 120.400 -0.023 0.000 2.144 103 D HA -0.146 4.523 4.640 0.048 0.000 0.200 103 D C 1.678 177.939 176.300 -0.065 0.000 0.978 103 D CA 1.134 55.101 54.000 -0.055 0.000 0.833 103 D CB -0.435 40.323 40.800 -0.070 0.000 0.961 103 D HN 0.370 nan 8.370 nan 0.000 0.470 104 I N 0.590 121.147 120.570 -0.020 0.000 2.353 104 I HA -0.106 4.093 4.170 0.048 0.000 0.248 104 I C 2.556 178.696 176.117 0.037 0.000 1.119 104 I CA 0.281 61.591 61.300 0.017 0.000 1.417 104 I CB -1.051 36.989 38.000 0.067 0.000 1.078 104 I HN 0.063 nan 8.210 nan 0.000 0.421 105 L N 1.166 122.405 121.223 0.028 0.000 2.013 105 L HA -0.241 4.128 4.340 0.048 0.000 0.212 105 L C 2.576 179.461 176.870 0.025 0.000 1.073 105 L CA 1.971 56.831 54.840 0.033 0.000 0.753 105 L CB -0.933 41.138 42.059 0.021 0.000 0.890 105 L HN 0.257 nan 8.230 nan 0.000 0.432 106 Q N -0.186 119.613 119.800 -0.002 0.000 2.124 106 Q HA -0.244 4.125 4.340 0.048 0.000 0.202 106 Q C 2.188 178.179 176.000 -0.016 0.000 0.977 106 Q CA 1.929 57.724 55.803 -0.014 0.000 0.850 106 Q CB -0.003 28.713 28.738 -0.035 0.000 0.901 106 Q HN 0.626 nan 8.270 nan 0.000 0.429 107 K N -0.542 119.842 120.400 -0.028 0.000 2.062 107 K HA -0.059 4.290 4.320 0.048 0.000 0.205 107 K C 2.193 178.825 176.600 0.053 0.000 1.051 107 K CA 1.181 57.456 56.287 -0.019 0.000 0.941 107 K CB 0.004 32.465 32.500 -0.065 0.000 0.719 107 K HN 0.020 nan 8.250 nan 0.000 0.440 108 V N 2.211 122.194 119.914 0.114 0.000 2.343 108 V HA -0.269 3.880 4.120 0.048 0.000 0.247 108 V C 2.067 178.257 176.094 0.161 0.000 1.051 108 V CA 1.736 64.161 62.300 0.208 0.000 1.036 108 V CB -0.383 31.567 31.823 0.211 0.000 0.654 108 V HN 0.299 nan 8.190 nan 0.000 0.451 109 K N -0.340 120.115 120.400 0.092 0.000 2.063 109 K HA -0.161 4.188 4.320 0.048 0.000 0.208 109 K C 2.104 178.731 176.600 0.045 0.000 1.048 109 K CA 1.429 57.758 56.287 0.070 0.000 0.928 109 K CB -0.334 32.190 32.500 0.041 0.000 0.713 109 K HN 0.356 nan 8.250 nan 0.000 0.442 110 L N 0.718 121.948 121.223 0.012 0.000 2.017 110 L HA -0.189 4.180 4.340 0.048 0.000 0.208 110 L C 2.342 179.165 176.870 -0.079 0.000 1.073 110 L CA 1.188 56.009 54.840 -0.031 0.000 0.745 110 L CB -0.350 41.683 42.059 -0.044 0.000 0.894 110 L HN 0.165 nan 8.230 nan 0.000 0.432 111 I N -0.420 120.097 120.570 -0.088 0.000 2.226 111 I HA -0.283 3.916 4.170 0.048 0.000 0.245 111 I C 2.098 178.136 176.117 -0.130 0.000 1.100 111 I CA 1.087 62.237 61.300 -0.250 0.000 1.374 111 I CB -0.455 37.297 38.000 -0.413 0.000 1.057 111 I HN 0.258 nan 8.210 nan 0.000 0.413 112 D N 0.738 121.238 120.400 0.167 0.000 2.104 112 D HA -0.226 4.443 4.640 0.048 0.000 0.194 112 D C 2.233 178.651 176.300 0.197 0.000 0.994 112 D CA 1.366 55.566 54.000 0.332 0.000 0.830 112 D CB -0.335 40.620 40.800 0.259 0.000 0.959 112 D HN 0.426 nan 8.370 nan 0.000 0.452 113 Q N 0.180 120.014 119.800 0.057 0.000 2.224 113 Q HA -0.097 4.272 4.340 0.048 0.000 0.203 113 Q C 2.212 178.175 176.000 -0.061 0.000 0.970 113 Q CA 1.319 57.132 55.803 0.017 0.000 0.865 113 Q CB -0.054 28.681 28.738 -0.004 0.000 0.922 113 Q HN 0.304 nan 8.270 nan 0.000 0.445 114 S N -0.019 115.559 115.700 -0.203 0.000 2.419 114 S HA -0.144 4.355 4.470 0.048 0.000 0.235 114 S C 1.479 175.856 174.600 -0.373 0.000 1.019 114 S CA 0.815 58.811 58.200 -0.341 0.000 0.982 114 S CB -0.433 62.470 63.200 -0.496 0.000 0.789 114 S HN 0.285 nan 8.310 nan 0.000 0.490 115 F N 3.094 122.993 119.950 -0.084 0.000 2.604 115 F HA 0.087 4.632 4.527 0.031 0.000 0.298 115 F C 2.751 178.515 175.800 -0.059 0.000 1.131 115 F CA 0.476 58.427 58.000 -0.082 0.000 1.457 115 F CB -0.691 38.292 39.000 -0.027 0.000 1.095 115 F HN 0.415 nan 8.300 nan 0.000 0.574 116 S N -0.349 115.401 115.700 0.082 0.000 2.474 116 S HA -0.150 4.349 4.470 0.048 0.000 0.235 116 S C 1.666 176.276 174.600 0.017 0.000 0.997 116 S CA 0.886 59.118 58.200 0.053 0.000 0.949 116 S CB -0.346 62.875 63.200 0.035 0.000 0.766 116 S HN 0.441 nan 8.310 nan 0.000 0.517 117 K N -0.060 120.314 120.400 -0.045 0.000 2.354 117 K HA 0.354 4.703 4.320 0.048 0.000 0.194 117 K C 0.005 176.534 176.600 -0.120 0.000 1.038 117 K CA 0.233 56.484 56.287 -0.060 0.000 1.052 117 K CB 0.260 32.705 32.500 -0.093 0.000 0.861 117 K HN 0.412 nan 8.250 nan 0.000 0.535 118 M N 2.305 121.785 119.600 -0.201 0.000 2.018 118 M HA 0.291 4.800 4.480 0.048 0.000 0.311 118 M C -1.024 175.297 176.300 0.035 0.000 0.928 118 M CA -0.475 54.618 55.300 -0.344 0.000 0.911 118 M CB 1.354 33.581 32.600 -0.622 0.000 1.447 118 M HN -0.241 nan 8.290 nan 0.000 0.407 119 K N 2.853 123.331 120.400 0.131 0.000 2.375 119 K HA 0.600 4.949 4.320 0.048 0.000 0.249 119 K C -0.722 176.021 176.600 0.238 0.000 0.942 119 K CA -0.892 55.496 56.287 0.169 0.000 0.806 119 K CB 2.226 34.806 32.500 0.133 0.000 1.227 119 K HN 0.511 nan 8.250 nan 0.000 0.430 120 M N 3.646 123.386 119.600 0.234 0.000 2.246 120 M HA 0.091 4.600 4.480 0.048 0.000 0.350 120 M C -1.362 175.098 176.300 0.266 0.000 1.406 120 M CA -2.289 53.194 55.300 0.304 0.000 1.089 120 M CB -0.276 32.457 32.600 0.221 0.000 1.782 120 M HN 0.249 nan 8.290 nan 0.000 0.457 121 P HA -0.038 nan 4.420 nan 0.000 0.240 121 P C -0.448 176.979 177.300 0.211 0.000 1.190 121 P CA 0.770 64.026 63.100 0.261 0.000 0.781 121 P CB 0.475 32.351 31.700 0.293 0.000 0.931 122 Q N -1.558 118.358 119.800 0.193 0.000 2.522 122 Q HA 0.338 4.707 4.340 0.048 0.000 0.285 122 Q C -1.196 174.760 176.000 -0.072 0.000 0.982 122 Q CA -1.033 54.794 55.803 0.040 0.000 0.805 122 Q CB 0.350 29.109 28.738 0.035 0.000 1.457 122 Q HN -0.276 nan 8.270 nan 0.000 0.394 123 N N 1.112 119.672 118.700 -0.233 0.000 2.412 123 N HA 0.294 5.063 4.740 0.048 0.000 0.258 123 N C -0.842 174.509 175.510 -0.265 0.000 1.236 123 N CA 0.413 53.195 53.050 -0.446 0.000 0.882 123 N CB 0.508 38.300 38.487 -1.158 0.000 1.066 123 N HN 0.630 nan 8.380 nan 0.000 0.465 124 I N 1.768 122.323 120.570 -0.025 0.000 2.894 124 I HA 0.365 4.564 4.170 0.048 0.000 0.302 124 I C -1.272 174.887 176.117 0.071 0.000 1.188 124 I CA -0.868 60.395 61.300 -0.061 0.000 1.014 124 I CB 1.678 39.563 38.000 -0.191 0.000 1.242 124 I HN 0.192 nan 8.210 nan 0.000 0.430 125 I N 7.183 127.716 120.570 -0.061 0.000 2.353 125 I HA 0.457 4.656 4.170 0.048 0.000 0.293 125 I C -0.393 175.575 176.117 -0.249 0.000 0.992 125 I CA -0.399 60.786 61.300 -0.192 0.000 1.268 125 I CB 1.051 38.919 38.000 -0.220 0.000 1.387 125 I HN 0.436 nan 8.210 nan 0.000 0.478 126 L N 5.789 126.804 121.223 -0.347 0.000 2.333 126 L HA 0.604 4.973 4.340 0.048 0.000 0.263 126 L C -1.135 175.498 176.870 -0.395 0.000 1.014 126 L CA -0.692 54.038 54.840 -0.183 0.000 0.820 126 L CB 2.286 44.347 42.059 0.005 0.000 1.352 126 L HN 0.252 nan 8.230 nan 0.000 0.421 127 F N 0.207 120.299 119.950 0.236 0.000 2.563 127 F HA 0.702 5.259 4.527 0.051 0.000 0.316 127 F C -0.148 175.690 175.800 0.064 0.000 1.076 127 F CA -0.665 57.450 58.000 0.191 0.000 0.921 127 F CB 2.148 41.334 39.000 0.310 0.000 1.209 127 F HN 0.276 nan 8.300 nan 0.000 0.462 128 R N 0.608 121.055 120.500 -0.088 0.000 2.604 128 R HA 0.683 5.052 4.340 0.048 0.000 0.281 128 R C -0.776 174.950 176.300 -0.957 0.000 1.020 128 R CA -0.687 55.089 56.100 -0.539 0.000 0.899 128 R CB 1.928 32.163 30.300 -0.109 0.000 1.205 128 R HN 0.898 nan 8.270 nan 0.000 0.450 129 G N 1.609 109.512 108.800 -1.496 0.000 2.412 129 G HA2 0.422 4.411 3.960 0.048 0.000 0.318 129 G HA3 0.422 4.411 3.960 0.048 0.000 0.318 129 G C -1.098 173.575 174.900 -0.377 0.000 1.146 129 G CA -0.064 44.560 45.100 -0.793 0.000 0.882 129 G HN 0.585 nan 8.290 nan 0.000 0.501 130 D N -1.151 119.102 120.400 -0.245 0.000 2.665 130 D HA 0.320 4.989 4.640 0.048 0.000 0.287 130 D C -1.223 175.033 176.300 -0.073 0.000 1.266 130 D CA -0.425 53.476 54.000 -0.164 0.000 0.830 130 D CB 2.601 43.233 40.800 -0.279 0.000 1.356 130 D HN 0.279 nan 8.370 nan 0.000 0.437 131 D N -0.377 120.019 120.400 -0.007 0.000 2.449 131 D HA 0.310 4.979 4.640 0.048 0.000 0.250 131 D C -1.661 174.687 176.300 0.080 0.000 1.050 131 D CA -1.344 52.675 54.000 0.031 0.000 1.024 131 D CB 1.619 42.441 40.800 0.037 0.000 1.218 131 D HN -0.016 nan 8.370 nan 0.000 0.566 132 P HA -0.084 nan 4.420 nan 0.000 0.221 132 P C 0.935 178.321 177.300 0.144 0.000 1.145 132 P CA 1.079 64.248 63.100 0.115 0.000 0.795 132 P CB 0.163 31.922 31.700 0.097 0.000 0.775 133 A N -1.261 121.634 122.820 0.125 0.000 2.076 133 A HA -0.236 4.113 4.320 0.048 0.000 0.220 133 A C 2.071 179.740 177.584 0.142 0.000 1.160 133 A CA 1.111 53.221 52.037 0.121 0.000 0.653 133 A CB -1.829 17.229 19.000 0.097 0.000 0.801 133 A HN 0.193 nan 8.150 nan 0.000 0.455 134 Y N 0.473 120.791 120.300 0.030 0.000 2.256 134 Y HA -0.140 4.438 4.550 0.048 0.000 0.288 134 Y C 1.571 177.466 175.900 -0.009 0.000 1.155 134 Y CA 1.765 59.863 58.100 -0.003 0.000 1.203 134 Y CB -0.187 38.238 38.460 -0.059 0.000 0.980 134 Y HN 0.258 nan 8.280 nan 0.000 0.530 135 L N -0.050 121.166 121.223 -0.012 0.000 2.591 135 L HA 0.268 4.637 4.340 0.048 0.000 0.228 135 L C 0.994 178.075 176.870 0.352 0.000 1.133 135 L CA 0.297 55.183 54.840 0.077 0.000 0.880 135 L CB -0.816 41.394 42.059 0.251 0.000 1.033 135 L HN 0.387 nan 8.230 nan 0.000 0.450 136 G N -0.129 108.779 108.800 0.180 0.000 2.663 136 G HA2 -0.146 3.843 3.960 0.048 0.000 0.686 136 G HA3 -0.146 3.843 3.960 0.048 0.000 0.686 136 G C -2.408 172.541 174.900 0.081 0.000 1.246 136 G CA -0.762 44.417 45.100 0.132 0.000 0.795 136 G HN -0.099 nan 8.290 nan 0.000 0.627 137 P HA -0.074 nan 4.420 nan 0.000 0.217 137 P C 1.706 178.970 177.300 -0.060 0.000 1.148 137 P CA 1.926 65.022 63.100 -0.007 0.000 0.828 137 P CB 0.047 31.734 31.700 -0.021 0.000 0.783 138 E N -1.728 118.361 120.200 -0.184 0.000 2.418 138 E HA -0.107 4.272 4.350 0.048 0.000 0.197 138 E C 0.773 177.134 176.600 -0.398 0.000 1.026 138 E CA 0.926 57.114 56.400 -0.355 0.000 0.862 138 E CB -0.547 28.811 29.700 -0.571 0.000 0.799 138 E HN 0.224 nan 8.360 nan 0.000 0.518 139 F N 1.254 121.240 119.950 0.059 0.000 2.740 139 F HA 0.141 4.697 4.527 0.048 0.000 0.304 139 F C 2.350 178.194 175.800 0.073 0.000 1.098 139 F CA 0.067 58.113 58.000 0.077 0.000 1.258 139 F CB 0.009 39.081 39.000 0.121 0.000 1.061 139 F HN -0.010 nan 8.300 nan 0.000 0.598 140 Q N 0.155 120.087 119.800 0.219 0.000 2.181 140 Q HA -0.176 4.193 4.340 0.048 0.000 0.205 140 Q C 0.264 176.337 176.000 0.121 0.000 0.980 140 Q CA 2.071 57.970 55.803 0.160 0.000 0.862 140 Q CB -0.414 28.394 28.738 0.116 0.000 0.905 140 Q HN 0.273 nan 8.270 nan 0.000 0.429 141 D N 0.039 120.500 120.400 0.102 0.000 2.363 141 D HA 0.120 4.789 4.640 0.048 0.000 0.214 141 D C 0.793 177.145 176.300 0.087 0.000 1.093 141 D CA 0.185 54.232 54.000 0.078 0.000 0.837 141 D CB 0.500 41.331 40.800 0.053 0.000 0.948 141 D HN 0.352 nan 8.370 nan 0.000 0.507 142 K N -0.122 120.355 120.400 0.128 0.000 2.425 142 K HA 0.120 4.469 4.320 0.048 0.000 0.201 142 K C 1.480 178.166 176.600 0.144 0.000 1.128 142 K CA -0.224 56.144 56.287 0.135 0.000 1.000 142 K CB 1.015 33.614 32.500 0.166 0.000 0.961 142 K HN -0.091 nan 8.250 nan 0.000 0.555 143 I N 1.579 122.246 120.570 0.162 0.000 2.676 143 I HA -0.035 4.164 4.170 0.048 0.000 0.259 143 I C 0.195 176.355 176.117 0.071 0.000 1.194 143 I CA 0.941 62.315 61.300 0.123 0.000 1.473 143 I CB 0.158 38.233 38.000 0.125 0.000 1.096 143 I HN -0.048 nan 8.210 nan 0.000 0.443 144 L N 1.491 122.751 121.223 0.061 0.000 2.295 144 L HA 0.328 4.697 4.340 0.048 0.000 0.285 144 L C 0.131 177.020 176.870 0.032 0.000 1.035 144 L CA -0.726 54.133 54.840 0.032 0.000 0.806 144 L CB 0.672 42.747 42.059 0.027 0.000 1.214 144 L HN 0.040 nan 8.230 nan 0.000 0.426 145 N N 1.553 120.264 118.700 0.019 0.000 2.371 145 N HA -0.008 4.761 4.740 0.048 0.000 0.243 145 N C 0.772 176.290 175.510 0.014 0.000 1.287 145 N CA -0.259 52.802 53.050 0.018 0.000 0.911 145 N CB 0.833 39.326 38.487 0.009 0.000 1.142 145 N HN 0.411 nan 8.380 nan 0.000 0.451 146 K N 1.029 121.437 120.400 0.014 0.000 2.152 146 K HA -0.145 4.204 4.320 0.048 0.000 0.206 146 K C 0.521 177.124 176.600 0.006 0.000 1.048 146 K CA 1.355 57.649 56.287 0.012 0.000 0.933 146 K CB -0.371 32.136 32.500 0.011 0.000 0.721 146 K HN 0.635 nan 8.250 nan 0.000 0.447 147 D N -1.666 118.736 120.400 0.003 0.000 2.319 147 D HA 0.087 4.756 4.640 0.048 0.000 0.230 147 D C 1.006 177.303 176.300 -0.005 0.000 1.094 147 D CA 0.696 54.695 54.000 -0.001 0.000 0.856 147 D CB -0.274 40.524 40.800 -0.003 0.000 0.915 147 D HN 0.282 nan 8.370 nan 0.000 0.517 148 G N 0.095 108.893 108.800 -0.004 0.000 2.179 148 G HA2 -0.293 3.696 3.960 0.048 0.000 0.260 148 G HA3 -0.293 3.696 3.960 0.048 0.000 0.260 148 G C 0.536 175.425 174.900 -0.019 0.000 0.977 148 G CA 0.706 45.801 45.100 -0.008 0.000 0.641 148 G HN 0.800 nan 8.290 nan 0.000 0.533 149 T N -0.469 114.073 114.554 -0.021 0.000 2.899 149 T HA 0.682 5.061 4.350 0.048 0.000 0.284 149 T C 0.685 175.360 174.700 -0.041 0.000 1.004 149 T CA -0.901 61.177 62.100 -0.037 0.000 1.043 149 T CB 1.694 70.541 68.868 -0.035 0.000 1.013 149 T HN 0.376 nan 8.240 nan 0.000 0.518 150 I N 2.938 123.463 120.570 -0.075 0.000 2.618 150 I HA 0.096 4.295 4.170 0.048 0.000 0.284 150 I C 0.981 177.072 176.117 -0.045 0.000 1.146 150 I CA -0.480 60.767 61.300 -0.088 0.000 1.425 150 I CB -0.475 37.397 38.000 -0.213 0.000 1.383 150 I HN 0.770 nan 8.210 nan 0.000 0.562 151 N N 6.639 125.342 118.700 0.005 0.000 2.416 151 N HA -0.005 4.764 4.740 0.048 0.000 0.265 151 N C 0.905 176.456 175.510 0.069 0.000 1.195 151 N CA 0.254 53.327 53.050 0.037 0.000 0.943 151 N CB 0.673 39.196 38.487 0.060 0.000 1.115 151 N HN 0.453 nan 8.380 nan 0.000 0.481 152 K N 1.863 122.296 120.400 0.056 0.000 2.097 152 K HA -0.085 4.264 4.320 0.048 0.000 0.206 152 K C 1.395 178.073 176.600 0.131 0.000 1.049 152 K CA 1.493 57.839 56.287 0.097 0.000 0.933 152 K CB 0.130 32.665 32.500 0.057 0.000 0.717 152 K HN 0.528 nan 8.250 nan 0.000 0.442 153 T N 0.999 115.604 114.554 0.086 0.000 2.737 153 T HA -0.090 4.289 4.350 0.048 0.000 0.265 153 T C 2.041 176.785 174.700 0.074 0.000 1.038 153 T CA 1.130 63.272 62.100 0.070 0.000 1.144 153 T CB -0.175 68.726 68.868 0.055 0.000 0.866 153 T HN -0.065 nan 8.240 nan 0.000 0.434 154 V N 1.303 121.272 119.914 0.092 0.000 2.490 154 V HA -0.121 4.028 4.120 0.048 0.000 0.250 154 V C 2.036 178.135 176.094 0.009 0.000 1.061 154 V CA 1.347 63.701 62.300 0.089 0.000 1.064 154 V CB -0.839 31.065 31.823 0.135 0.000 0.670 154 V HN 0.385 nan 8.190 nan 0.000 0.461 155 F N 1.475 121.370 119.950 -0.092 0.000 2.161 155 F HA -0.168 4.388 4.527 0.048 0.000 0.300 155 F C 2.405 178.135 175.800 -0.116 0.000 1.089 155 F CA 1.695 59.620 58.000 -0.124 0.000 1.282 155 F CB -0.223 38.732 39.000 -0.074 0.000 1.010 155 F HN 0.169 nan 8.300 nan 0.000 0.485 156 E N 0.125 120.244 120.200 -0.136 0.000 2.118 156 E HA -0.247 4.132 4.350 0.048 0.000 0.195 156 E C 2.087 178.555 176.600 -0.219 0.000 0.992 156 E CA 1.476 57.755 56.400 -0.202 0.000 0.804 156 E CB -0.485 29.177 29.700 -0.064 0.000 0.741 156 E HN 0.530 nan 8.360 nan 0.000 0.458 157 Q N 0.085 119.795 119.800 -0.150 0.000 2.172 157 Q HA -0.048 4.321 4.340 0.048 0.000 0.200 157 Q C 2.320 178.160 176.000 -0.265 0.000 0.964 157 Q CA 0.594 56.347 55.803 -0.083 0.000 0.855 157 Q CB -0.172 28.661 28.738 0.158 0.000 0.918 157 Q HN 0.066 nan 8.270 nan 0.000 0.444 158 V N 0.914 120.462 119.914 -0.609 0.000 2.343 158 V HA -0.292 3.857 4.120 0.048 0.000 0.247 158 V C 1.921 177.843 176.094 -0.287 0.000 1.051 158 V CA 1.848 63.769 62.300 -0.633 0.000 1.036 158 V CB -0.388 31.114 31.823 -0.535 0.000 0.654 158 V HN 0.341 nan 8.190 nan 0.000 0.451 159 K N 0.216 120.341 120.400 -0.459 0.000 2.057 159 K HA -0.116 4.233 4.320 0.048 0.000 0.207 159 K C 2.300 178.783 176.600 -0.195 0.000 1.049 159 K CA 1.414 57.495 56.287 -0.343 0.000 0.931 159 K CB -0.426 31.792 32.500 -0.471 0.000 0.714 159 K HN 0.471 nan 8.250 nan 0.000 0.440 160 A N 1.916 124.624 122.820 -0.185 0.000 1.978 160 A HA -0.222 4.127 4.320 0.048 0.000 0.220 160 A C 2.052 179.548 177.584 -0.145 0.000 1.170 160 A CA 1.697 53.658 52.037 -0.127 0.000 0.636 160 A CB -0.326 18.621 19.000 -0.087 0.000 0.810 160 A HN 0.247 nan 8.150 nan 0.000 0.448 161 K N -2.355 117.920 120.400 -0.209 0.000 2.167 161 K HA 0.012 4.361 4.320 0.048 0.000 0.203 161 K C 0.921 177.193 176.600 -0.546 0.000 1.052 161 K CA 1.278 57.319 56.287 -0.410 0.000 0.956 161 K CB -0.077 32.094 32.500 -0.548 0.000 0.735 161 K HN 0.416 nan 8.250 nan 0.000 0.451 162 F N 0.023 119.920 119.950 -0.088 0.000 2.747 162 F HA 0.211 4.767 4.527 0.048 0.000 0.305 162 F C 0.292 176.017 175.800 -0.125 0.000 1.065 162 F CA -0.756 57.188 58.000 -0.093 0.000 1.230 162 F CB 0.143 39.096 39.000 -0.078 0.000 1.027 162 F HN -0.102 nan 8.300 nan 0.000 0.607 163 L N 2.013 123.244 121.223 0.013 0.000 2.416 163 L HA 0.215 4.584 4.340 0.048 0.000 0.272 163 L C 0.741 177.541 176.870 -0.115 0.000 1.161 163 L CA -0.253 54.542 54.840 -0.074 0.000 0.845 163 L CB 0.128 42.128 42.059 -0.099 0.000 1.119 163 L HN 0.310 nan 8.230 nan 0.000 0.464 164 K N 1.942 122.192 120.400 -0.250 0.000 3.071 164 K HA -0.225 4.124 4.320 0.048 0.000 0.265 164 K C -0.675 175.891 176.600 -0.057 0.000 1.060 164 K CA 0.933 57.075 56.287 -0.240 0.000 0.767 164 K CB -1.237 31.281 32.500 0.029 0.000 1.241 164 K HN 0.666 nan 8.250 nan 0.000 0.486 165 K N 0.272 120.578 120.400 -0.158 0.000 2.443 165 K HA 0.317 4.666 4.320 0.048 0.000 0.251 165 K C -0.867 175.750 176.600 0.029 0.000 0.972 165 K CA -1.107 55.195 56.287 0.024 0.000 0.833 165 K CB 1.630 34.129 32.500 -0.001 0.000 1.317 165 K HN -0.044 nan 8.250 nan 0.000 0.441 166 D N 1.475 121.942 120.400 0.112 0.000 2.283 166 D HA 0.258 4.927 4.640 0.048 0.000 0.248 166 D C -0.498 175.746 176.300 -0.093 0.000 1.072 166 D CA -0.106 53.927 54.000 0.055 0.000 0.929 166 D CB 1.437 42.283 40.800 0.076 0.000 1.182 166 D HN 0.273 nan 8.370 nan 0.000 0.433 167 R N 0.007 120.316 120.500 -0.318 0.000 2.621 167 R HA 0.446 4.815 4.340 0.048 0.000 0.284 167 R C -1.420 174.517 176.300 -0.605 0.000 0.998 167 R CA -0.495 55.351 56.100 -0.422 0.000 0.895 167 R CB 1.631 31.687 30.300 -0.407 0.000 1.195 167 R HN 0.301 nan 8.270 nan 0.000 0.450 168 T N 2.927 117.271 114.554 -0.351 0.000 2.824 168 T HA 0.321 4.700 4.350 0.048 0.000 0.282 168 T C -1.102 173.438 174.700 -0.267 0.000 0.993 168 T CA -0.697 61.233 62.100 -0.284 0.000 0.967 168 T CB 1.542 70.271 68.868 -0.232 0.000 0.960 168 T HN 0.514 nan 8.240 nan 0.000 0.441 169 E N 1.440 121.558 120.200 -0.136 0.000 2.191 169 E HA 0.293 4.672 4.350 0.048 0.000 0.274 169 E C -0.120 176.395 176.600 -0.142 0.000 0.948 169 E CA -0.705 55.636 56.400 -0.099 0.000 0.802 169 E CB 1.291 31.067 29.700 0.127 0.000 1.137 169 E HN 0.594 nan 8.360 nan 0.000 0.397 170 Y N 0.900 121.210 120.300 0.016 0.000 2.373 170 Y HA 0.034 4.612 4.550 0.047 0.000 0.293 170 Y C 1.545 177.400 175.900 -0.074 0.000 1.129 170 Y CA 0.700 58.783 58.100 -0.028 0.000 1.226 170 Y CB -0.222 38.233 38.460 -0.008 0.000 1.000 170 Y HN 0.554 nan 8.280 nan 0.000 0.549 171 G N -1.407 107.471 108.800 0.130 0.000 2.599 171 G HA2 0.200 4.189 3.960 0.048 0.000 0.264 171 G HA3 0.200 4.189 3.960 0.048 0.000 0.264 171 G C -0.987 173.893 174.900 -0.033 0.000 1.200 171 G CA -0.527 44.621 45.100 0.082 0.000 0.896 171 G HN 0.070 nan 8.290 nan 0.000 0.536 172 Y N -1.067 119.351 120.300 0.197 0.000 2.385 172 Y HA 0.282 4.860 4.550 0.045 0.000 0.346 172 Y C 1.048 177.024 175.900 0.127 0.000 1.270 172 Y CA 0.177 58.342 58.100 0.109 0.000 1.472 172 Y CB 0.619 39.069 38.460 -0.017 0.000 1.354 172 Y HN 0.152 nan 8.280 nan 0.000 0.611 173 I N 1.411 122.098 120.570 0.196 0.000 2.330 173 I HA 0.186 4.385 4.170 0.048 0.000 0.289 173 I C -0.482 175.690 176.117 0.092 0.000 1.001 173 I CA -0.276 61.065 61.300 0.068 0.000 1.193 173 I CB 0.928 38.822 38.000 -0.177 0.000 1.345 173 I HN 0.449 nan 8.210 nan 0.000 0.461 174 S N 4.530 120.329 115.700 0.165 0.000 2.422 174 S HA 0.448 4.947 4.470 0.048 0.000 0.298 174 S C 0.235 174.904 174.600 0.114 0.000 1.118 174 S CA -0.624 57.693 58.200 0.194 0.000 1.083 174 S CB 0.935 64.307 63.200 0.286 0.000 0.971 174 S HN 0.773 nan 8.310 nan 0.000 0.478 175 T N 0.135 114.759 114.554 0.116 0.000 2.883 175 T HA 0.776 5.155 4.350 0.048 0.000 0.284 175 T C -0.216 174.652 174.700 0.281 0.000 1.041 175 T CA -0.835 61.360 62.100 0.158 0.000 1.007 175 T CB 1.773 70.680 68.868 0.064 0.000 1.220 175 T HN 0.374 nan 8.240 nan 0.000 0.552 176 S N -0.829 115.112 115.700 0.401 0.000 2.568 176 S HA 0.502 5.001 4.470 0.048 0.000 0.293 176 S C 0.966 175.829 174.600 0.438 0.000 1.089 176 S CA -1.005 57.439 58.200 0.407 0.000 0.945 176 S CB 1.007 64.458 63.200 0.418 0.000 1.077 176 S HN 0.714 nan 8.310 nan 0.000 0.485 177 L N 1.998 123.458 121.223 0.396 0.000 2.265 177 L HA 0.052 4.421 4.340 0.048 0.000 0.215 177 L C 0.708 177.859 176.870 0.467 0.000 1.117 177 L CA 0.995 56.081 54.840 0.410 0.000 0.782 177 L CB -0.275 41.982 42.059 0.330 0.000 0.914 177 L HN 0.499 nan 8.230 nan 0.000 0.441 178 M N -2.022 117.792 119.600 0.357 0.000 2.664 178 M HA 0.196 4.705 4.480 0.048 0.000 0.314 178 M C 0.887 177.178 176.300 -0.015 0.000 1.200 178 M CA -0.230 55.176 55.300 0.176 0.000 0.916 178 M CB 2.097 34.736 32.600 0.065 0.000 1.717 178 M HN -0.126 nan 8.290 nan 0.000 0.470 179 S N -0.478 114.949 115.700 -0.455 0.000 2.506 179 S HA 0.191 4.690 4.470 0.048 0.000 0.219 179 S C 1.594 175.961 174.600 -0.388 0.000 1.031 179 S CA 0.259 58.055 58.200 -0.673 0.000 0.911 179 S CB -0.079 62.228 63.200 -1.488 0.000 0.812 179 S HN 0.765 nan 8.310 nan 0.000 0.497 180 A N 3.095 125.720 122.820 -0.325 0.000 1.978 180 A HA -0.152 4.197 4.320 0.048 0.000 0.220 180 A C 2.363 179.781 177.584 -0.277 0.000 1.170 180 A CA 1.583 53.475 52.037 -0.241 0.000 0.636 180 A CB -0.740 18.156 19.000 -0.173 0.000 0.810 180 A HN 0.725 nan 8.150 nan 0.000 0.448 181 Q N -1.224 118.302 119.800 -0.456 0.000 2.437 181 Q HA -0.093 4.276 4.340 0.048 0.000 0.210 181 Q C 0.436 176.135 176.000 -0.502 0.000 0.972 181 Q CA 1.059 56.553 55.803 -0.515 0.000 0.903 181 Q CB -0.476 27.875 28.738 -0.644 0.000 0.967 181 Q HN 0.618 nan 8.270 nan 0.000 0.486 182 F N 0.421 120.322 119.950 -0.082 0.000 2.641 182 F HA 0.421 4.977 4.527 0.047 0.000 0.302 182 F C 1.977 177.730 175.800 -0.078 0.000 1.098 182 F CA -0.296 57.662 58.000 -0.070 0.000 1.318 182 F CB 0.014 38.979 39.000 -0.058 0.000 1.035 182 F HN 0.108 nan 8.300 nan 0.000 0.551 183 G N 0.216 109.029 108.800 0.021 0.000 2.498 183 G HA2 -0.084 3.906 3.960 0.048 0.000 0.219 183 G HA3 -0.084 3.906 3.960 0.048 0.000 0.219 183 G C 1.822 176.721 174.900 -0.002 0.000 1.119 183 G CA 0.863 45.959 45.100 -0.007 0.000 0.766 183 G HN 0.504 nan 8.290 nan 0.000 0.552 184 G N -0.400 108.406 108.800 0.009 0.000 3.126 184 G HA2 0.172 4.162 3.960 0.048 0.000 0.224 184 G HA3 0.172 4.162 3.960 0.048 0.000 0.224 184 G C 0.757 175.666 174.900 0.015 0.000 1.142 184 G CA -0.540 44.562 45.100 0.003 0.000 0.759 184 G HN 0.111 nan 8.290 nan 0.000 0.550 185 R N 0.478 121.003 120.500 0.042 0.000 2.539 185 R HA 0.210 4.579 4.340 0.048 0.000 0.275 185 R C -1.763 174.533 176.300 -0.007 0.000 1.077 185 R CA -2.074 54.043 56.100 0.029 0.000 1.097 185 R CB 0.681 31.012 30.300 0.051 0.000 1.018 185 R HN -0.067 nan 8.270 nan 0.000 0.483 186 P HA 0.011 nan 4.420 nan 0.000 0.220 186 P C -0.003 177.267 177.300 -0.050 0.000 1.148 186 P CA 1.333 64.416 63.100 -0.027 0.000 0.803 186 P CB 0.332 32.027 31.700 -0.009 0.000 0.782 187 I N -1.533 118.995 120.570 -0.070 0.000 2.582 187 I HA 0.366 4.565 4.170 0.048 0.000 0.292 187 I C -0.954 175.064 176.117 -0.165 0.000 1.066 187 I CA -1.102 60.128 61.300 -0.117 0.000 1.053 187 I CB 3.221 41.139 38.000 -0.138 0.000 1.241 187 I HN -0.407 nan 8.210 nan 0.000 0.421 188 V N 4.890 124.708 119.914 -0.161 0.000 2.638 188 V HA 0.582 4.731 4.120 0.048 0.000 0.306 188 V C -0.616 175.355 176.094 -0.205 0.000 1.052 188 V CA 0.082 62.277 62.300 -0.175 0.000 0.885 188 V CB 2.381 34.178 31.823 -0.042 0.000 0.999 188 V HN 0.817 nan 8.190 nan 0.000 0.424 189 T N 6.729 121.107 114.554 -0.294 0.000 2.779 189 T HA 0.387 4.766 4.350 0.048 0.000 0.280 189 T C -0.565 173.934 174.700 -0.335 0.000 0.987 189 T CA -0.385 61.451 62.100 -0.440 0.000 0.966 189 T CB 1.109 69.502 68.868 -0.792 0.000 0.933 189 T HN 0.725 nan 8.240 nan 0.000 0.442 190 K N 3.631 123.818 120.400 -0.355 0.000 2.264 190 K HA 0.387 4.736 4.320 0.048 0.000 0.277 190 K C -1.190 175.087 176.600 -0.538 0.000 1.067 190 K CA -0.519 55.512 56.287 -0.427 0.000 0.900 190 K CB 0.245 32.600 32.500 -0.242 0.000 1.124 190 K HN 0.389 nan 8.250 nan 0.000 0.469 191 F N 3.664 123.360 119.950 -0.423 0.000 2.411 191 F HA 0.278 4.836 4.527 0.052 0.000 0.350 191 F C 0.412 176.008 175.800 -0.341 0.000 1.114 191 F CA -0.392 57.402 58.000 -0.343 0.000 1.135 191 F CB 1.250 40.075 39.000 -0.292 0.000 1.120 191 F HN 0.227 nan 8.300 nan 0.000 0.495 192 K N 3.739 124.031 120.400 -0.180 0.000 2.281 192 K HA 0.551 4.900 4.320 0.048 0.000 0.272 192 K C -1.173 175.393 176.600 -0.057 0.000 1.048 192 K CA -0.551 55.558 56.287 -0.296 0.000 0.898 192 K CB 1.672 33.715 32.500 -0.762 0.000 1.128 192 K HN 0.315 nan 8.250 nan 0.000 0.460 193 V N 2.854 122.867 119.914 0.165 0.000 2.409 193 V HA 0.193 4.342 4.120 0.048 0.000 0.291 193 V C 0.376 176.580 176.094 0.183 0.000 1.020 193 V CA -0.934 61.429 62.300 0.104 0.000 0.848 193 V CB 1.566 33.414 31.823 0.042 0.000 0.990 193 V HN 0.875 nan 8.190 nan 0.000 0.430 194 T N 1.264 115.892 114.554 0.124 0.000 2.882 194 T HA 0.214 4.593 4.350 0.048 0.000 0.287 194 T C 0.375 175.094 174.700 0.032 0.000 1.014 194 T CA -0.551 61.582 62.100 0.055 0.000 1.049 194 T CB 0.516 69.484 68.868 0.167 0.000 1.001 194 T HN 0.721 nan 8.240 nan 0.000 0.525 195 N N 0.142 118.827 118.700 -0.025 0.000 2.292 195 N HA 0.091 4.860 4.740 0.048 0.000 0.258 195 N C 1.436 176.986 175.510 0.067 0.000 1.261 195 N CA 1.081 54.147 53.050 0.026 0.000 0.845 195 N CB -0.320 38.161 38.487 -0.009 0.000 1.064 195 N HN 1.138 nan 8.380 nan 0.000 0.471 196 G N 1.585 110.439 108.800 0.091 0.000 2.217 196 G HA2 -0.263 3.726 3.960 0.048 0.000 0.246 196 G HA3 -0.263 3.726 3.960 0.048 0.000 0.246 196 G C 0.044 174.999 174.900 0.093 0.000 0.990 196 G CA 0.229 45.383 45.100 0.090 0.000 0.627 196 G HN 0.650 nan 8.290 nan 0.000 0.522 197 S N 1.059 116.815 115.700 0.094 0.000 2.579 197 S HA 0.417 4.916 4.470 0.048 0.000 0.275 197 S C 0.630 175.275 174.600 0.073 0.000 1.345 197 S CA -0.100 58.145 58.200 0.076 0.000 1.031 197 S CB 0.958 64.196 63.200 0.062 0.000 0.892 197 S HN 0.460 nan 8.310 nan 0.000 0.529 198 K N 1.334 121.750 120.400 0.028 0.000 2.350 198 K HA 0.493 4.843 4.320 0.048 0.000 0.279 198 K C 0.440 177.053 176.600 0.020 0.000 1.027 198 K CA 0.053 56.354 56.287 0.023 0.000 0.969 198 K CB 0.510 32.947 32.500 -0.105 0.000 0.954 198 K HN 0.814 nan 8.250 nan 0.000 0.474 199 G N 0.267 109.191 108.800 0.207 0.000 2.352 199 G HA2 0.410 4.399 3.960 0.048 0.000 0.305 199 G HA3 0.410 4.399 3.960 0.048 0.000 0.305 199 G C -1.283 173.786 174.900 0.282 0.000 1.537 199 G CA -0.555 44.713 45.100 0.279 0.000 0.959 199 G HN 0.775 nan 8.290 nan 0.000 0.668 200 G N -1.205 107.766 108.800 0.285 0.000 2.720 200 G HA2 0.638 4.627 3.960 0.048 0.000 0.295 200 G HA3 0.638 4.627 3.960 0.048 0.000 0.295 200 G C -1.635 173.525 174.900 0.433 0.000 1.437 200 G CA -0.708 44.563 45.100 0.285 0.000 0.886 200 G HN 1.397 nan 8.290 nan 0.000 0.509 201 Y N 2.137 122.730 120.300 0.488 0.000 2.436 201 Y HA 0.447 5.023 4.550 0.044 0.000 0.336 201 Y C 1.355 177.470 175.900 0.358 0.000 1.049 201 Y CA -0.390 57.940 58.100 0.382 0.000 1.294 201 Y CB 0.807 39.456 38.460 0.317 0.000 1.179 201 Y HN 0.502 nan 8.280 nan 0.000 0.520 202 I N 0.997 121.473 120.570 -0.156 0.000 4.050 202 I HA 0.275 4.474 4.170 0.048 0.000 0.327 202 I C 0.989 176.879 176.117 -0.378 0.000 1.473 202 I CA -0.058 61.160 61.300 -0.137 0.000 1.124 202 I CB 0.369 38.363 38.000 -0.010 0.000 1.129 202 I HN 0.525 nan 8.210 nan 0.000 0.428 203 D N 3.372 123.289 120.400 -0.806 0.000 2.133 203 D HA -0.137 4.532 4.640 0.048 0.000 0.195 203 D C -0.600 175.462 176.300 -0.396 0.000 0.997 203 D CA 2.034 55.694 54.000 -0.567 0.000 0.840 203 D CB -0.485 39.923 40.800 -0.652 0.000 0.947 203 D HN 0.298 nan 8.370 nan 0.000 0.452 204 P HA 0.006 nan 4.420 nan 0.000 0.230 204 P C 0.880 178.005 177.300 -0.292 0.000 1.158 204 P CA 0.891 63.712 63.100 -0.464 0.000 0.769 204 P CB -0.200 30.970 31.700 -0.884 0.000 0.807 205 I N -6.533 113.907 120.570 -0.218 0.000 4.081 205 I HA 0.295 4.494 4.170 0.048 0.000 0.333 205 I C 0.536 176.628 176.117 -0.041 0.000 1.413 205 I CA -0.340 60.920 61.300 -0.066 0.000 1.110 205 I CB 0.222 38.243 38.000 0.036 0.000 1.082 205 I HN -0.276 nan 8.210 nan 0.000 0.402 206 S N 0.347 116.006 115.700 -0.069 0.000 2.592 206 S HA 0.149 4.648 4.470 0.048 0.000 0.271 206 S C 0.756 175.330 174.600 -0.043 0.000 1.326 206 S CA -0.260 57.938 58.200 -0.005 0.000 1.024 206 S CB 0.570 63.782 63.200 0.021 0.000 0.921 206 S HN 0.419 nan 8.310 nan 0.000 0.527 207 Y N 3.400 123.582 120.300 -0.198 0.000 2.421 207 Y HA 0.134 4.712 4.550 0.047 0.000 0.292 207 Y C -0.069 175.479 175.900 -0.586 0.000 1.136 207 Y CA 1.243 59.077 58.100 -0.443 0.000 1.255 207 Y CB 0.106 38.174 38.460 -0.654 0.000 0.991 207 Y HN 0.630 nan 8.280 nan 0.000 0.552 208 F N 2.415 122.422 119.950 0.094 0.000 2.449 208 F HA 0.365 4.920 4.527 0.047 0.000 0.329 208 F C -2.369 173.422 175.800 -0.015 0.000 1.245 208 F CA -3.396 54.630 58.000 0.044 0.000 1.193 208 F CB 0.115 39.169 39.000 0.090 0.000 1.425 208 F HN -0.127 nan 8.300 nan 0.000 0.544 209 P HA 0.236 nan 4.420 nan 0.000 0.268 209 P C 0.868 178.187 177.300 0.032 0.000 1.204 209 P CA 0.815 63.916 63.100 0.003 0.000 0.768 209 P CB 1.488 33.157 31.700 -0.051 0.000 0.842 210 G N 2.827 111.640 108.800 0.022 0.000 2.231 210 G HA2 -0.239 3.751 3.960 0.048 0.000 0.206 210 G HA3 -0.239 3.751 3.960 0.048 0.000 0.206 210 G C 0.959 175.879 174.900 0.033 0.000 0.996 210 G CA -0.092 45.024 45.100 0.027 0.000 0.645 210 G HN 0.508 nan 8.290 nan 0.000 0.498 211 Q N 0.092 119.924 119.800 0.053 0.000 2.369 211 Q HA 0.340 4.709 4.340 0.048 0.000 0.206 211 Q C 1.418 177.470 176.000 0.087 0.000 0.963 211 Q CA 0.802 56.639 55.803 0.057 0.000 0.894 211 Q CB 0.016 28.812 28.738 0.095 0.000 0.965 211 Q HN 0.765 nan 8.270 nan 0.000 0.475 212 L N 1.772 123.046 121.223 0.085 0.000 3.634 212 L HA -0.221 4.148 4.340 0.048 0.000 0.423 212 L C 0.069 177.069 176.870 0.216 0.000 1.253 212 L CA 0.155 55.115 54.840 0.200 0.000 0.885 212 L CB -1.861 40.352 42.059 0.257 0.000 1.789 212 L HN 0.393 nan 8.230 nan 0.000 0.904 213 E N 0.457 120.698 120.200 0.068 0.000 2.338 213 E HA 0.439 4.819 4.350 0.048 0.000 0.272 213 E C -0.424 176.279 176.600 0.171 0.000 1.029 213 E CA -0.483 56.002 56.400 0.141 0.000 0.872 213 E CB 1.284 31.058 29.700 0.123 0.000 1.015 213 E HN 0.159 nan 8.360 nan 0.000 0.417 214 V N 5.921 125.988 119.914 0.256 0.000 2.409 214 V HA 0.253 4.402 4.120 0.048 0.000 0.291 214 V C -0.514 175.697 176.094 0.194 0.000 1.020 214 V CA -0.823 61.649 62.300 0.287 0.000 0.848 214 V CB 1.279 33.310 31.823 0.347 0.000 0.990 214 V HN 0.609 nan 8.190 nan 0.000 0.430 215 L N 6.926 128.261 121.223 0.187 0.000 2.289 215 L HA 0.640 5.009 4.340 0.048 0.000 0.285 215 L C -0.549 176.474 176.870 0.256 0.000 1.049 215 L CA 0.332 55.272 54.840 0.167 0.000 0.804 215 L CB 0.990 43.090 42.059 0.067 0.000 1.195 215 L HN 0.515 nan 8.230 nan 0.000 0.428 216 L N 5.555 126.852 121.223 0.123 0.000 2.322 216 L HA 0.658 5.027 4.340 0.048 0.000 0.269 216 L C -2.142 174.626 176.870 -0.169 0.000 1.012 216 L CA -2.240 52.559 54.840 -0.068 0.000 0.815 216 L CB 1.354 43.311 42.059 -0.170 0.000 1.295 216 L HN 0.440 nan 8.230 nan 0.000 0.438 217 P HA 0.018 nan 4.420 nan 0.000 0.270 217 P C -1.006 176.216 177.300 -0.129 0.000 1.221 217 P CA -0.251 62.537 63.100 -0.520 0.000 0.788 217 P CB 0.346 31.671 31.700 -0.626 0.000 0.904 218 R N 1.128 121.493 120.500 -0.224 0.000 2.577 218 R HA 0.300 4.669 4.340 0.048 0.000 0.269 218 R C -0.190 176.015 176.300 -0.158 0.000 1.084 218 R CA -0.520 55.362 56.100 -0.363 0.000 1.163 218 R CB -0.270 29.579 30.300 -0.751 0.000 1.100 218 R HN 0.284 nan 8.270 nan 0.000 0.547 219 N N -0.375 118.267 118.700 -0.097 0.000 2.721 219 N HA -0.234 4.535 4.740 0.048 0.000 0.249 219 N C -1.325 174.152 175.510 -0.054 0.000 1.072 219 N CA 1.228 54.244 53.050 -0.058 0.000 0.710 219 N CB -1.415 37.067 38.487 -0.009 0.000 0.993 219 N HN 0.785 nan 8.380 nan 0.000 0.547 220 N N 0.103 118.779 118.700 -0.039 0.000 2.678 220 N HA 0.164 4.933 4.740 0.048 0.000 0.231 220 N C -0.557 174.986 175.510 0.054 0.000 1.038 220 N CA -0.126 52.920 53.050 -0.008 0.000 0.932 220 N CB 0.431 38.898 38.487 -0.032 0.000 1.176 220 N HN 0.139 nan 8.380 nan 0.000 0.511 221 S N 2.896 118.604 115.700 0.013 0.000 2.549 221 S HA 0.060 4.559 4.470 0.048 0.000 0.286 221 S C -0.785 173.881 174.600 0.110 0.000 1.314 221 S CA -0.074 58.113 58.200 -0.023 0.000 1.062 221 S CB 0.064 63.258 63.200 -0.010 0.000 0.865 221 S HN 0.525 nan 8.310 nan 0.000 0.498 222 Y N 2.505 122.885 120.300 0.133 0.000 2.545 222 Y HA 0.649 5.226 4.550 0.046 0.000 0.348 222 Y C -1.156 174.872 175.900 0.214 0.000 1.002 222 Y CA -1.687 56.520 58.100 0.178 0.000 1.039 222 Y CB 0.548 39.154 38.460 0.243 0.000 1.271 222 Y HN 0.573 nan 8.280 nan 0.000 0.467 223 Y N 3.407 123.870 120.300 0.271 0.000 2.335 223 Y HA 0.591 5.170 4.550 0.048 0.000 0.339 223 Y C -0.755 175.259 175.900 0.191 0.000 0.987 223 Y CA -1.635 56.577 58.100 0.187 0.000 1.140 223 Y CB 0.855 39.433 38.460 0.197 0.000 1.173 223 Y HN 0.723 nan 8.280 nan 0.000 0.486 224 I N 6.529 126.905 120.570 -0.324 0.000 2.363 224 I HA 0.048 4.247 4.170 0.048 0.000 0.292 224 I C 0.804 176.574 176.117 -0.578 0.000 1.075 224 I CA 0.207 61.337 61.300 -0.282 0.000 1.333 224 I CB 0.924 38.866 38.000 -0.097 0.000 1.415 224 I HN 0.828 nan 8.210 nan 0.000 0.502 225 S N 2.692 118.207 115.700 -0.308 0.000 2.503 225 S HA 0.124 4.623 4.470 0.048 0.000 0.215 225 S C 0.174 174.724 174.600 -0.085 0.000 1.003 225 S CA -0.197 57.911 58.200 -0.154 0.000 0.910 225 S CB 0.174 63.434 63.200 0.099 0.000 0.790 225 S HN 0.698 nan 8.310 nan 0.000 0.514 226 D N -0.297 120.045 120.400 -0.097 0.000 2.717 226 D HA 0.551 5.220 4.640 0.048 0.000 0.223 226 D C -1.594 174.685 176.300 -0.036 0.000 1.240 226 D CA -0.289 53.681 54.000 -0.050 0.000 0.801 226 D CB 1.635 42.413 40.800 -0.036 0.000 1.556 226 D HN 0.164 nan 8.370 nan 0.000 0.462 227 M N 2.358 121.971 119.600 0.022 0.000 2.271 227 M HA 0.401 4.910 4.480 0.048 0.000 0.285 227 M C -1.189 175.278 176.300 0.279 0.000 1.059 227 M CA -0.764 54.612 55.300 0.127 0.000 0.940 227 M CB 2.453 35.120 32.600 0.111 0.000 1.636 227 M HN 0.196 nan 8.290 nan 0.000 0.460 228 Q N 2.615 122.559 119.800 0.240 0.000 2.416 228 Q HA 0.628 4.997 4.340 0.048 0.000 0.281 228 Q C -1.168 174.744 176.000 -0.148 0.000 1.067 228 Q CA -0.698 55.189 55.803 0.139 0.000 0.809 228 Q CB 3.313 32.074 28.738 0.039 0.000 1.418 228 Q HN 0.765 nan 8.270 nan 0.000 0.411 229 I N 1.566 121.929 120.570 -0.345 0.000 2.474 229 I HA 0.092 4.291 4.170 0.048 0.000 0.287 229 I C 1.019 177.017 176.117 -0.198 0.000 1.048 229 I CA -0.059 60.984 61.300 -0.428 0.000 1.383 229 I CB 1.078 38.790 38.000 -0.479 0.000 1.412 229 I HN 0.607 nan 8.210 nan 0.000 0.531 230 S N 5.981 121.580 115.700 -0.167 0.000 2.589 230 S HA 0.173 4.672 4.470 0.048 0.000 0.265 230 S C -1.763 172.788 174.600 -0.083 0.000 1.342 230 S CA -0.937 57.202 58.200 -0.101 0.000 1.005 230 S CB 0.559 63.706 63.200 -0.088 0.000 0.909 230 S HN 0.425 nan 8.310 nan 0.000 0.555 231 P HA -0.149 nan 4.420 nan 0.000 0.216 231 P C 1.009 178.280 177.300 -0.047 0.000 1.150 231 P CA 1.471 64.543 63.100 -0.046 0.000 0.843 231 P CB -0.231 31.448 31.700 -0.035 0.000 0.787 232 N N -1.556 117.114 118.700 -0.050 0.000 2.461 232 N HA -0.061 4.708 4.740 0.048 0.000 0.188 232 N C 0.169 175.647 175.510 -0.054 0.000 1.134 232 N CA 0.276 53.299 53.050 -0.046 0.000 0.878 232 N CB -1.221 37.242 38.487 -0.040 0.000 0.972 232 N HN -0.015 nan 8.380 nan 0.000 0.456 233 N N -0.311 118.345 118.700 -0.073 0.000 2.828 233 N HA -0.184 4.585 4.740 0.048 0.000 0.248 233 N C -0.088 175.366 175.510 -0.093 0.000 1.044 233 N CA 0.866 53.863 53.050 -0.089 0.000 0.851 233 N CB -1.072 37.375 38.487 -0.066 0.000 1.136 233 N HN 0.584 nan 8.380 nan 0.000 0.572 234 R N 0.163 120.613 120.500 -0.083 0.000 2.476 234 R HA 0.215 4.585 4.340 0.048 0.000 0.276 234 R C 0.397 176.650 176.300 -0.078 0.000 0.941 234 R CA 0.071 56.129 56.100 -0.070 0.000 1.088 234 R CB 0.947 31.219 30.300 -0.048 0.000 1.216 234 R HN 0.290 nan 8.270 nan 0.000 0.533 235 Q N 0.686 120.423 119.800 -0.106 0.000 2.389 235 Q HA 0.430 4.799 4.340 0.048 0.000 0.277 235 Q C -1.437 174.465 176.000 -0.163 0.000 1.082 235 Q CA -0.672 55.067 55.803 -0.105 0.000 0.810 235 Q CB 2.103 30.795 28.738 -0.077 0.000 1.374 235 Q HN 0.064 nan 8.270 nan 0.000 0.422 236 I N 3.449 123.930 120.570 -0.148 0.000 2.336 236 I HA 0.313 4.513 4.170 0.048 0.000 0.292 236 I C -0.386 175.671 176.117 -0.100 0.000 0.991 236 I CA -0.357 60.845 61.300 -0.162 0.000 1.227 236 I CB 1.296 39.247 38.000 -0.082 0.000 1.366 236 I HN 0.539 nan 8.210 nan 0.000 0.466 237 M N 7.477 127.027 119.600 -0.083 0.000 2.101 237 M HA 0.510 5.019 4.480 0.048 0.000 0.340 237 M C -0.726 175.541 176.300 -0.055 0.000 1.057 237 M CA -0.245 55.016 55.300 -0.066 0.000 0.984 237 M CB 1.331 33.902 32.600 -0.049 0.000 1.560 237 M HN 0.378 nan 8.290 nan 0.000 0.435 238 I N 2.086 122.585 120.570 -0.118 0.000 2.412 238 I HA 0.423 4.622 4.170 0.048 0.000 0.296 238 I C -0.106 175.873 176.117 -0.229 0.000 0.987 238 I CA -0.585 60.622 61.300 -0.155 0.000 1.180 238 I CB 2.221 40.088 38.000 -0.221 0.000 1.340 238 I HN 0.553 nan 8.210 nan 0.000 0.455 239 T N 4.930 119.362 114.554 -0.204 0.000 2.797 239 T HA 0.714 5.093 4.350 0.048 0.000 0.279 239 T C -0.363 174.172 174.700 -0.275 0.000 0.991 239 T CA -0.529 61.420 62.100 -0.253 0.000 0.979 239 T CB 1.637 70.403 68.868 -0.170 0.000 0.943 239 T HN 0.705 nan 8.240 nan 0.000 0.444 240 A N 3.614 126.207 122.820 -0.379 0.000 2.435 240 A HA 0.879 5.228 4.320 0.048 0.000 0.304 240 A C -0.849 176.662 177.584 -0.122 0.000 1.064 240 A CA -0.879 51.007 52.037 -0.251 0.000 0.727 240 A CB 1.322 19.994 19.000 -0.546 0.000 1.284 240 A HN 0.796 nan 8.150 nan 0.000 0.415 241 M N 2.068 121.691 119.600 0.037 0.000 2.321 241 M HA 0.550 5.059 4.480 0.048 0.000 0.315 241 M C -1.165 175.023 176.300 -0.188 0.000 1.052 241 M CA 0.013 55.230 55.300 -0.138 0.000 0.936 241 M CB 1.814 34.368 32.600 -0.075 0.000 1.639 241 M HN 0.563 nan 8.290 nan 0.000 0.433 242 I N 2.020 122.353 120.570 -0.396 0.000 2.545 242 I HA 0.363 4.562 4.170 0.048 0.000 0.292 242 I C -0.805 175.007 176.117 -0.508 0.000 1.040 242 I CA -0.234 60.907 61.300 -0.265 0.000 1.068 242 I CB 2.128 40.104 38.000 -0.040 0.000 1.251 242 I HN 0.724 nan 8.210 nan 0.000 0.424 243 F N 4.184 124.204 119.950 0.116 0.000 2.798 243 F HA 0.252 4.804 4.527 0.043 0.000 0.328 243 F C 0.584 176.421 175.800 0.063 0.000 1.098 243 F CA -0.413 57.643 58.000 0.094 0.000 1.172 243 F CB 0.392 39.437 39.000 0.075 0.000 1.072 243 F HN 0.295 nan 8.300 nan 0.000 0.555 244 K N 0.000 120.505 120.400 0.176 0.000 2.780 244 K HA 0.000 4.349 4.320 0.048 0.000 0.191 244 K CA 0.000 56.351 56.287 0.107 0.000 0.838 244 K CB 0.000 32.560 32.500 0.099 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543