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 3kc3_1_E DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX XXXPYYVAPE VLGPEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSNXXXXISP GMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE ED 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 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.451 177.300 0.251 0.000 1.155 44 P CA 0.000 63.274 63.100 0.289 0.000 0.800 44 P CB 0.000 31.756 31.700 0.093 0.000 0.726 45 Q N -1.564 118.338 119.800 0.170 0.000 7.698 45 Q HA -0.102 4.243 4.340 0.010 0.000 0.358 45 Q C 0.835 176.933 176.000 0.163 0.000 0.943 45 Q CA 1.719 57.607 55.803 0.142 0.000 0.576 45 Q CB -2.064 26.759 28.738 0.142 0.000 0.226 45 Q HN 0.668 nan 8.270 nan 0.000 0.922 46 F N -1.066 118.910 119.950 0.043 0.000 2.714 46 F HA 0.353 4.886 4.527 0.010 0.000 0.294 46 F C 1.654 177.444 175.800 -0.015 0.000 1.120 46 F CA 0.373 58.368 58.000 -0.008 0.000 1.398 46 F CB -0.274 38.691 39.000 -0.059 0.000 1.120 46 F HN 0.072 nan 8.300 nan 0.000 0.589 47 H N 1.426 119.866 119.070 -1.049 0.000 2.566 47 H HA 0.071 4.633 4.556 0.010 0.000 0.285 47 H C -0.047 175.108 175.328 -0.289 0.000 1.041 47 H CA 0.606 56.205 56.048 -0.748 0.000 1.207 47 H CB -0.220 29.216 29.762 -0.543 0.000 1.353 47 H HN 0.118 nan 8.280 nan 0.000 0.604 48 V N 2.796 122.671 119.914 -0.065 0.000 2.311 48 V HA 0.165 4.291 4.120 0.010 0.000 0.275 48 V C 0.343 176.444 176.094 0.011 0.000 1.022 48 V CA -0.634 61.665 62.300 -0.001 0.000 0.830 48 V CB 1.433 33.272 31.823 0.026 0.000 1.012 48 V HN 0.012 nan 8.190 nan 0.000 0.452 49 K N 2.302 122.711 120.400 0.016 0.000 2.221 49 K HA 0.582 4.908 4.320 0.010 0.000 0.243 49 K C 0.344 177.002 176.600 0.095 0.000 0.968 49 K CA -0.408 55.898 56.287 0.033 0.000 0.846 49 K CB 2.280 34.766 32.500 -0.023 0.000 1.141 49 K HN 0.702 nan 8.250 nan 0.000 0.434 50 S N -0.165 115.624 115.700 0.148 0.000 2.593 50 S HA 0.368 4.844 4.470 0.010 0.000 0.269 50 S C 0.652 175.447 174.600 0.324 0.000 1.334 50 S CA -0.367 57.949 58.200 0.194 0.000 1.015 50 S CB 0.817 64.126 63.200 0.181 0.000 0.912 50 S HN 0.604 nan 8.310 nan 0.000 0.541 51 G N 0.002 108.921 108.800 0.198 0.000 2.651 51 G HA2 0.431 4.397 3.960 0.010 0.000 0.260 51 G HA3 0.431 4.397 3.960 0.010 0.000 0.260 51 G C -0.722 174.115 174.900 -0.104 0.000 1.216 51 G CA -0.776 44.410 45.100 0.144 0.000 0.913 51 G HN 0.856 nan 8.290 nan 0.000 0.535 52 L N -0.052 120.862 121.223 -0.515 0.000 2.259 52 L HA 0.427 4.772 4.340 0.010 0.000 0.288 52 L C 0.030 176.577 176.870 -0.538 0.000 1.051 52 L CA -0.703 53.515 54.840 -1.036 0.000 0.824 52 L CB 1.300 42.517 42.059 -1.404 0.000 1.206 52 L HN 0.396 nan 8.230 nan 0.000 0.429 53 Q N 5.415 124.951 119.800 -0.440 0.000 2.406 53 Q HA 0.378 4.724 4.340 0.010 0.000 0.242 53 Q C -0.657 175.154 176.000 -0.314 0.000 1.036 53 Q CA -0.084 55.547 55.803 -0.287 0.000 0.904 53 Q CB 0.209 28.824 28.738 -0.205 0.000 1.244 53 Q HN 0.682 nan 8.270 nan 0.000 0.478 54 I N 3.689 124.096 120.570 -0.271 0.000 2.648 54 I HA -0.008 4.168 4.170 0.010 0.000 0.284 54 I C 0.675 176.647 176.117 -0.240 0.000 1.153 54 I CA 0.150 61.295 61.300 -0.258 0.000 1.426 54 I CB 0.394 38.285 38.000 -0.183 0.000 1.381 54 I HN 0.390 nan 8.210 nan 0.000 0.571 55 K N 6.192 126.387 120.400 -0.341 0.000 2.144 55 K HA 0.259 4.585 4.320 0.010 0.000 0.270 55 K C 0.377 176.920 176.600 -0.094 0.000 1.005 55 K CA -0.713 55.394 56.287 -0.299 0.000 0.932 55 K CB 1.311 33.434 32.500 -0.628 0.000 1.021 55 K HN 0.423 nan 8.250 nan 0.000 0.462 56 K N 1.094 121.492 120.400 -0.002 0.000 2.402 56 K HA 0.042 4.368 4.320 0.010 0.000 0.203 56 K C 0.012 176.676 176.600 0.107 0.000 1.077 56 K CA -0.000 56.321 56.287 0.056 0.000 1.051 56 K CB 0.117 32.626 32.500 0.016 0.000 0.907 56 K HN 0.667 nan 8.250 nan 0.000 0.554 57 N N 2.225 121.008 118.700 0.138 0.000 2.395 57 N HA -0.012 4.734 4.740 0.010 0.000 0.246 57 N C 0.049 175.648 175.510 0.149 0.000 1.246 57 N CA 0.126 53.255 53.050 0.133 0.000 0.879 57 N CB 0.456 39.023 38.487 0.134 0.000 1.098 57 N HN -0.039 nan 8.380 nan 0.000 0.444 58 A N 1.923 124.779 122.820 0.058 0.000 2.565 58 A HA -0.010 4.316 4.320 0.010 0.000 0.237 58 A C 1.517 179.034 177.584 -0.111 0.000 1.053 58 A CA -0.420 51.617 52.037 -0.000 0.000 0.755 58 A CB -0.263 18.738 19.000 0.001 0.000 0.980 58 A HN 0.901 nan 8.150 nan 0.000 0.506 59 I N 2.713 123.120 120.570 -0.271 0.000 2.394 59 I HA -0.199 3.977 4.170 0.010 0.000 0.251 59 I C 1.964 177.934 176.117 -0.245 0.000 1.136 59 I CA 1.821 62.759 61.300 -0.602 0.000 1.425 59 I CB -0.102 37.472 38.000 -0.709 0.000 1.079 59 I HN 0.840 nan 8.210 nan 0.000 0.425 60 I N -1.839 118.660 120.570 -0.117 0.000 2.850 60 I HA -0.214 3.962 4.170 0.010 0.000 0.266 60 I C 1.448 177.533 176.117 -0.053 0.000 1.257 60 I CA 1.047 62.320 61.300 -0.046 0.000 1.465 60 I CB -0.878 37.113 38.000 -0.015 0.000 1.091 60 I HN 0.117 nan 8.210 nan 0.000 0.467 61 D N 2.231 122.591 120.400 -0.067 0.000 2.149 61 D HA -0.165 4.480 4.640 0.010 0.000 0.198 61 D C 1.575 177.811 176.300 -0.108 0.000 0.990 61 D CA 1.488 55.452 54.000 -0.060 0.000 0.839 61 D CB -0.123 40.657 40.800 -0.034 0.000 0.948 61 D HN 0.559 nan 8.370 nan 0.000 0.460 62 D N -1.689 118.602 120.400 -0.182 0.000 2.422 62 D HA 0.023 4.669 4.640 0.010 0.000 0.218 62 D C 0.037 175.975 176.300 -0.603 0.000 1.047 62 D CA 0.250 54.013 54.000 -0.395 0.000 0.885 62 D CB 0.461 40.974 40.800 -0.477 0.000 1.035 62 D HN 0.254 nan 8.370 nan 0.000 0.502 63 Y N 0.590 120.834 120.300 -0.093 0.000 2.499 63 Y HA 0.321 4.877 4.550 0.010 0.000 0.347 63 Y C 0.377 176.282 175.900 0.008 0.000 0.987 63 Y CA -1.215 56.866 58.100 -0.032 0.000 1.044 63 Y CB 1.790 40.214 38.460 -0.060 0.000 1.245 63 Y HN -0.434 nan 8.280 nan 0.000 0.461 64 K N 1.748 122.291 120.400 0.238 0.000 2.339 64 K HA 0.457 4.783 4.320 0.010 0.000 0.286 64 K C -1.335 175.402 176.600 0.228 0.000 1.050 64 K CA -0.224 56.177 56.287 0.190 0.000 0.956 64 K CB 0.474 33.079 32.500 0.174 0.000 0.990 64 K HN 0.550 nan 8.250 nan 0.000 0.475 65 V N 5.740 125.738 119.914 0.139 0.000 2.277 65 V HA 0.092 4.218 4.120 0.010 0.000 0.269 65 V C 0.538 176.693 176.094 0.102 0.000 1.036 65 V CA -0.653 61.708 62.300 0.103 0.000 0.821 65 V CB 0.605 32.448 31.823 0.033 0.000 1.052 65 V HN 1.034 nan 8.190 nan 0.000 0.462 66 T N 1.496 116.141 114.554 0.151 0.000 2.771 66 T HA 0.212 4.568 4.350 0.010 0.000 0.290 66 T C 1.096 175.847 174.700 0.085 0.000 1.005 66 T CA 0.052 62.233 62.100 0.134 0.000 0.944 66 T CB 1.393 70.389 68.868 0.214 0.000 1.147 66 T HN 0.333 nan 8.240 nan 0.000 0.534 67 S N -1.134 114.612 115.700 0.076 0.000 2.502 67 S HA 0.187 4.663 4.470 0.010 0.000 0.215 67 S C 0.881 175.512 174.600 0.051 0.000 1.009 67 S CA -0.282 57.950 58.200 0.052 0.000 0.908 67 S CB -0.382 62.844 63.200 0.044 0.000 0.801 67 S HN 0.737 nan 8.310 nan 0.000 0.505 68 Q N 2.392 122.233 119.800 0.067 0.000 2.520 68 Q HA -0.043 4.303 4.340 0.010 0.000 0.320 68 Q C -0.961 175.064 176.000 0.041 0.000 1.104 68 Q CA 0.223 56.062 55.803 0.060 0.000 1.062 68 Q CB 0.241 29.029 28.738 0.083 0.000 1.005 68 Q HN 0.114 nan 8.270 nan 0.000 0.390 69 V N 7.013 126.947 119.914 0.034 0.000 2.455 69 V HA -0.023 4.102 4.120 0.010 0.000 0.273 69 V C 1.172 177.281 176.094 0.025 0.000 1.045 69 V CA 0.184 62.500 62.300 0.026 0.000 0.976 69 V CB 0.998 32.837 31.823 0.025 0.000 0.993 69 V HN 0.807 nan 8.190 nan 0.000 0.475 70 L N 4.093 125.328 121.223 0.019 0.000 2.189 70 L HA 0.424 4.769 4.340 0.010 0.000 0.199 70 L C 1.250 178.136 176.870 0.025 0.000 1.074 70 L CA 1.146 55.997 54.840 0.019 0.000 0.783 70 L CB -0.172 41.891 42.059 0.008 0.000 0.955 70 L HN 0.769 nan 8.230 nan 0.000 0.460 71 G N -1.243 107.573 108.800 0.027 0.000 2.866 71 G HA2 0.653 4.618 3.960 0.010 0.000 0.289 71 G HA3 0.653 4.618 3.960 0.010 0.000 0.289 71 G C -1.370 173.550 174.900 0.033 0.000 1.396 71 G CA -0.101 45.020 45.100 0.034 0.000 0.848 71 G HN 0.052 nan 8.290 nan 0.000 0.515 72 L N -3.676 117.570 121.223 0.039 0.000 2.861 72 L HA 0.962 5.308 4.340 0.010 0.000 0.288 72 L C 0.532 177.427 176.870 0.042 0.000 0.892 72 L CA 0.336 55.197 54.840 0.034 0.000 1.076 72 L CB 0.643 42.722 42.059 0.032 0.000 1.642 72 L HN 2.352 nan 8.230 nan 0.000 0.344 73 G N -0.578 108.246 108.800 0.040 0.000 2.341 73 G HA2 0.035 4.000 3.960 0.010 0.000 0.196 73 G HA3 0.035 4.000 3.960 0.010 0.000 0.196 73 G C -0.710 174.207 174.900 0.029 0.000 1.231 73 G CA -0.403 44.727 45.100 0.051 0.000 1.155 73 G HN 1.201 nan 8.290 nan 0.000 0.529 74 I N 1.774 122.358 120.570 0.023 0.000 3.055 74 I HA -0.099 4.076 4.170 0.010 0.000 0.308 74 I C 1.362 177.438 176.117 -0.069 0.000 1.224 74 I CA 1.785 63.056 61.300 -0.049 0.000 1.443 74 I CB 0.031 37.911 38.000 -0.200 0.000 1.318 74 I HN 0.910 nan 8.210 nan 0.000 0.577 75 N N 3.096 121.753 118.700 -0.072 0.000 2.927 75 N HA -0.204 4.542 4.740 0.010 0.000 0.215 75 N C 0.244 175.740 175.510 -0.023 0.000 0.868 75 N CA 1.461 54.480 53.050 -0.051 0.000 1.075 75 N CB -1.524 36.928 38.487 -0.059 0.000 0.989 75 N HN 1.262 nan 8.380 nan 0.000 0.609 76 G N -0.197 108.596 108.800 -0.012 0.000 2.396 76 G HA2 0.082 4.048 3.960 0.010 0.000 0.254 76 G HA3 0.082 4.048 3.960 0.010 0.000 0.254 76 G C -1.087 173.816 174.900 0.005 0.000 1.248 76 G CA 0.051 45.151 45.100 -0.000 0.000 1.033 76 G HN 0.502 nan 8.290 nan 0.000 0.502 77 K N -0.274 120.128 120.400 0.004 0.000 2.090 77 K HA 0.756 5.081 4.320 0.010 0.000 0.250 77 K C -0.361 176.241 176.600 0.004 0.000 1.004 77 K CA -0.766 55.526 56.287 0.009 0.000 0.919 77 K CB 1.642 34.148 32.500 0.010 0.000 1.045 77 K HN 0.965 nan 8.250 nan 0.000 0.471 78 V N 2.540 122.461 119.914 0.011 0.000 2.459 78 V HA 0.365 4.491 4.120 0.010 0.000 0.295 78 V C -0.166 175.929 176.094 0.001 0.000 1.029 78 V CA -0.939 61.365 62.300 0.007 0.000 0.874 78 V CB 1.353 33.189 31.823 0.022 0.000 0.985 78 V HN 0.568 nan 8.190 nan 0.000 0.438 79 L N 3.747 124.963 121.223 -0.012 0.000 2.317 79 L HA 0.568 4.914 4.340 0.010 0.000 0.281 79 L C -0.072 176.784 176.870 -0.023 0.000 1.024 79 L CA -0.764 54.070 54.840 -0.011 0.000 0.810 79 L CB 1.740 43.789 42.059 -0.017 0.000 1.240 79 L HN 0.631 nan 8.230 nan 0.000 0.427 80 Q N 4.061 123.853 119.800 -0.013 0.000 2.311 80 Q HA 0.487 4.833 4.340 0.010 0.000 0.272 80 Q C -0.802 175.174 176.000 -0.039 0.000 1.012 80 Q CA 0.257 56.025 55.803 -0.058 0.000 0.891 80 Q CB 0.876 29.594 28.738 -0.034 0.000 1.201 80 Q HN 0.560 nan 8.270 nan 0.000 0.391 81 I N -0.549 119.933 120.570 -0.146 0.000 3.191 81 I HA 0.697 4.873 4.170 0.010 0.000 0.313 81 I C -1.520 174.519 176.117 -0.129 0.000 1.193 81 I CA -1.326 59.974 61.300 -0.001 0.000 0.968 81 I CB 1.879 39.866 38.000 -0.022 0.000 1.262 81 I HN 0.539 nan 8.210 nan 0.000 0.456 82 F N 1.656 121.766 119.950 0.267 0.000 2.547 82 F HA 0.382 4.915 4.527 0.010 0.000 0.316 82 F C 0.025 176.074 175.800 0.415 0.000 1.121 82 F CA -0.637 57.553 58.000 0.316 0.000 0.911 82 F CB 1.658 40.762 39.000 0.173 0.000 1.179 82 F HN 0.501 nan 8.300 nan 0.000 0.443 83 N N 4.122 123.180 118.700 0.597 0.000 2.400 83 N HA 0.041 4.787 4.740 0.010 0.000 0.267 83 N C 0.923 176.514 175.510 0.134 0.000 1.208 83 N CA 0.375 53.553 53.050 0.213 0.000 0.951 83 N CB 0.587 39.180 38.487 0.177 0.000 1.227 83 N HN 0.688 nan 8.380 nan 0.000 0.488 84 K N 2.886 123.306 120.400 0.035 0.000 2.049 84 K HA -0.298 4.028 4.320 0.010 0.000 0.219 84 K C 1.737 178.345 176.600 0.014 0.000 1.056 84 K CA 1.859 58.159 56.287 0.023 0.000 0.946 84 K CB -0.100 32.380 32.500 -0.034 0.000 0.723 84 K HN 0.543 nan 8.250 nan 0.000 0.453 85 R N 0.601 121.085 120.500 -0.027 0.000 2.133 85 R HA -0.180 4.165 4.340 0.010 0.000 0.247 85 R C 1.846 178.165 176.300 0.033 0.000 1.151 85 R CA 2.275 58.370 56.100 -0.009 0.000 0.971 85 R CB -0.154 30.125 30.300 -0.035 0.000 0.866 85 R HN 0.500 nan 8.270 nan 0.000 0.447 86 T N -4.935 109.664 114.554 0.075 0.000 2.975 86 T HA 0.108 4.464 4.350 0.010 0.000 0.261 86 T C 0.640 175.426 174.700 0.142 0.000 0.984 86 T CA 0.274 62.438 62.100 0.107 0.000 0.911 86 T CB 0.626 69.573 68.868 0.133 0.000 1.127 86 T HN 0.212 nan 8.240 nan 0.000 0.514 87 Q N 0.778 120.688 119.800 0.183 0.000 2.324 87 Q HA -0.187 4.159 4.340 0.010 0.000 0.200 87 Q C -0.068 176.152 176.000 0.366 0.000 0.645 87 Q CA 1.465 57.412 55.803 0.241 0.000 1.377 87 Q CB -2.056 26.761 28.738 0.130 0.000 1.486 87 Q HN 0.920 nan 8.270 nan 0.000 0.796 88 E N 0.737 121.126 120.200 0.315 0.000 2.354 88 E HA 0.234 4.589 4.350 0.010 0.000 0.269 88 E C -0.655 176.026 176.600 0.134 0.000 1.036 88 E CA -0.397 56.130 56.400 0.211 0.000 0.876 88 E CB 0.617 30.425 29.700 0.179 0.000 1.009 88 E HN 0.132 nan 8.360 nan 0.000 0.416 89 K N 2.847 123.120 120.400 -0.211 0.000 2.350 89 K HA 0.229 4.555 4.320 0.010 0.000 0.279 89 K C -1.038 175.186 176.600 -0.625 0.000 1.027 89 K CA 0.348 56.347 56.287 -0.480 0.000 0.969 89 K CB 0.436 32.694 32.500 -0.403 0.000 0.954 89 K HN 0.298 nan 8.250 nan 0.000 0.474 90 F N 0.121 119.914 119.950 -0.263 0.000 2.685 90 F HA 0.541 5.074 4.527 0.009 0.000 0.315 90 F C -0.534 175.141 175.800 -0.208 0.000 1.126 90 F CA -0.997 56.898 58.000 -0.175 0.000 0.950 90 F CB 1.714 40.622 39.000 -0.154 0.000 1.360 90 F HN 0.418 nan 8.300 nan 0.000 0.469 91 A N 1.583 124.438 122.820 0.059 0.000 2.365 91 A HA 0.840 5.166 4.320 0.010 0.000 0.318 91 A C -2.158 175.403 177.584 -0.039 0.000 1.091 91 A CA -0.610 51.419 52.037 -0.013 0.000 0.763 91 A CB 1.606 20.611 19.000 0.009 0.000 1.248 91 A HN 0.672 nan 8.150 nan 0.000 0.442 92 L N 1.558 122.748 121.223 -0.056 0.000 2.385 92 L HA 0.748 5.093 4.340 0.010 0.000 0.273 92 L C -0.564 176.282 176.870 -0.040 0.000 0.990 92 L CA -0.323 54.471 54.840 -0.076 0.000 0.821 92 L CB 1.709 43.691 42.059 -0.128 0.000 1.279 92 L HN 0.726 nan 8.230 nan 0.000 0.412 93 K N 6.357 126.742 120.400 -0.026 0.000 2.427 93 K HA 0.734 5.060 4.320 0.010 0.000 0.252 93 K C -1.508 175.077 176.600 -0.025 0.000 0.931 93 K CA -0.709 55.571 56.287 -0.011 0.000 0.793 93 K CB 1.643 34.160 32.500 0.029 0.000 1.211 93 K HN 0.873 nan 8.250 nan 0.000 0.426 94 M N 3.536 123.111 119.600 -0.042 0.000 2.535 94 M HA 0.579 5.065 4.480 0.010 0.000 0.314 94 M C -1.524 174.755 176.300 -0.035 0.000 1.153 94 M CA -1.077 54.191 55.300 -0.053 0.000 0.924 94 M CB 1.682 34.215 32.600 -0.111 0.000 1.710 94 M HN 0.399 nan 8.290 nan 0.000 0.451 95 L N 1.130 122.340 121.223 -0.021 0.000 2.422 95 L HA 0.464 4.810 4.340 0.010 0.000 0.264 95 L C -0.462 176.410 176.870 0.002 0.000 0.984 95 L CA -0.897 53.937 54.840 -0.010 0.000 0.819 95 L CB 2.374 44.430 42.059 -0.005 0.000 1.330 95 L HN 0.774 nan 8.230 nan 0.000 0.410 96 Q N 1.607 121.414 119.800 0.011 0.000 2.274 96 Q HA 0.010 4.356 4.340 0.010 0.000 0.280 96 Q C -0.602 175.407 176.000 0.014 0.000 1.047 96 Q CA 0.003 55.819 55.803 0.022 0.000 0.907 96 Q CB 1.032 29.785 28.738 0.024 0.000 1.171 96 Q HN 0.404 nan 8.270 nan 0.000 0.381 97 D N 1.474 121.884 120.400 0.017 0.000 2.443 97 D HA 0.104 4.750 4.640 0.010 0.000 0.234 97 D C -0.371 175.934 176.300 0.008 0.000 1.172 97 D CA 0.292 54.298 54.000 0.010 0.000 0.878 97 D CB 0.437 41.244 40.800 0.011 0.000 1.204 97 D HN 0.727 nan 8.370 nan 0.000 0.453 98 C N 0.524 119.826 119.300 0.003 0.000 2.401 98 C HA 0.108 4.574 4.460 0.010 0.000 0.261 98 C C -2.359 172.631 174.990 0.001 0.000 1.166 98 C CA -0.677 58.342 59.018 0.002 0.000 1.175 98 C CB -0.428 27.313 27.740 0.002 0.000 1.192 98 C HN 0.447 nan 8.230 nan 0.000 0.527 99 P HA -0.007 nan 4.420 nan 0.000 0.217 99 P C 1.500 178.803 177.300 0.004 0.000 1.154 99 P CA 1.955 65.057 63.100 0.003 0.000 0.841 99 P CB 0.039 31.741 31.700 0.003 0.000 0.788 100 K N 0.552 120.952 120.400 0.000 0.000 2.015 100 K HA -0.186 4.140 4.320 0.010 0.000 0.216 100 K C 2.173 178.772 176.600 -0.003 0.000 1.052 100 K CA 2.064 58.349 56.287 -0.004 0.000 0.937 100 K CB -1.656 30.832 32.500 -0.019 0.000 0.719 100 K HN 0.086 nan 8.250 nan 0.000 0.446 101 A N 2.255 125.072 122.820 -0.005 0.000 1.892 101 A HA -0.228 4.098 4.320 0.010 0.000 0.218 101 A C 2.282 179.872 177.584 0.009 0.000 1.188 101 A CA 1.736 53.774 52.037 0.001 0.000 0.631 101 A CB -0.390 18.610 19.000 -0.000 0.000 0.822 101 A HN 0.195 nan 8.150 nan 0.000 0.447 102 R N -0.683 119.820 120.500 0.005 0.000 2.091 102 R HA -0.085 4.261 4.340 0.010 0.000 0.238 102 R C 2.328 178.638 176.300 0.017 0.000 1.136 102 R CA 1.530 57.633 56.100 0.004 0.000 0.959 102 R CB -0.673 29.627 30.300 -0.001 0.000 0.856 102 R HN 0.606 nan 8.270 nan 0.000 0.437 103 R N 0.579 121.093 120.500 0.023 0.000 2.080 103 R HA -0.180 4.166 4.340 0.010 0.000 0.236 103 R C 2.258 178.594 176.300 0.061 0.000 1.137 103 R CA 1.874 57.997 56.100 0.038 0.000 0.943 103 R CB -0.285 30.035 30.300 0.034 0.000 0.846 103 R HN 0.356 nan 8.270 nan 0.000 0.431 104 E N -0.016 120.220 120.200 0.059 0.000 2.160 104 E HA -0.175 4.180 4.350 0.010 0.000 0.195 104 E C 1.731 178.400 176.600 0.115 0.000 0.991 104 E CA 1.327 57.784 56.400 0.095 0.000 0.810 104 E CB 0.179 29.924 29.700 0.075 0.000 0.742 104 E HN 0.138 nan 8.360 nan 0.000 0.466 105 V N 0.723 120.685 119.914 0.079 0.000 2.346 105 V HA -0.180 3.946 4.120 0.010 0.000 0.244 105 V C 2.354 178.505 176.094 0.096 0.000 1.037 105 V CA 1.901 64.243 62.300 0.070 0.000 1.029 105 V CB -0.522 31.310 31.823 0.015 0.000 0.663 105 V HN 0.284 nan 8.190 nan 0.000 0.454 106 E N 0.836 121.082 120.200 0.078 0.000 2.070 106 E HA -0.232 4.124 4.350 0.010 0.000 0.197 106 E C 1.985 178.672 176.600 0.145 0.000 1.004 106 E CA 1.919 58.386 56.400 0.110 0.000 0.805 106 E CB -0.459 29.285 29.700 0.074 0.000 0.744 106 E HN 0.563 nan 8.360 nan 0.000 0.451 107 L N -0.921 120.366 121.223 0.108 0.000 2.072 107 L HA -0.083 4.262 4.340 0.010 0.000 0.205 107 L C 2.694 179.536 176.870 -0.048 0.000 1.079 107 L CA 1.508 56.402 54.840 0.089 0.000 0.752 107 L CB -0.671 41.482 42.059 0.157 0.000 0.906 107 L HN 0.337 nan 8.230 nan 0.000 0.436 108 H N -0.481 118.425 119.070 -0.272 0.000 2.353 108 H HA -0.270 4.292 4.556 0.010 0.000 0.300 108 H C 2.239 177.372 175.328 -0.325 0.000 1.090 108 H CA 1.627 57.255 56.048 -0.700 0.000 1.327 108 H CB -0.053 29.432 29.762 -0.462 0.000 1.383 108 H HN 0.450 nan 8.280 nan 0.000 0.508 109 W N 2.292 123.508 121.300 -0.141 0.000 2.335 109 W HA -0.219 4.447 4.660 0.009 0.000 0.311 109 W C 1.877 178.361 176.519 -0.058 0.000 1.213 109 W CA 1.402 58.669 57.345 -0.130 0.000 1.274 109 W CB -0.190 29.210 29.460 -0.100 0.000 1.148 109 W HN 0.255 nan 8.180 nan 0.000 0.498 110 R N 0.193 120.658 120.500 -0.058 0.000 2.096 110 R HA -0.125 4.220 4.340 0.010 0.000 0.235 110 R C 2.366 178.645 176.300 -0.035 0.000 1.127 110 R CA 1.550 57.592 56.100 -0.097 0.000 0.968 110 R CB -0.907 29.428 30.300 0.058 0.000 0.861 110 R HN 0.171 nan 8.270 nan 0.000 0.440 111 A N 0.257 123.073 122.820 -0.006 0.000 2.119 111 A HA -0.039 4.287 4.320 0.010 0.000 0.216 111 A C 2.079 179.650 177.584 -0.021 0.000 1.152 111 A CA 0.812 52.934 52.037 0.141 0.000 0.708 111 A CB -0.189 18.889 19.000 0.130 0.000 0.805 111 A HN 0.174 nan 8.150 nan 0.000 0.460 112 S N -0.757 114.836 115.700 -0.177 0.000 2.465 112 S HA -0.160 4.316 4.470 0.010 0.000 0.241 112 S C 1.968 176.388 174.600 -0.300 0.000 1.000 112 S CA 1.123 59.182 58.200 -0.236 0.000 0.964 112 S CB -0.313 62.642 63.200 -0.408 0.000 0.763 112 S HN 0.665 nan 8.310 nan 0.000 0.512 113 Q N -0.113 119.470 119.800 -0.361 0.000 2.435 113 Q HA -0.006 4.340 4.340 0.010 0.000 0.207 113 Q C 0.628 176.365 176.000 -0.439 0.000 0.956 113 Q CA 0.263 55.839 55.803 -0.379 0.000 0.917 113 Q CB -0.109 28.424 28.738 -0.343 0.000 0.997 113 Q HN 0.584 nan 8.270 nan 0.000 0.497 114 C N 1.604 120.608 119.300 -0.494 0.000 2.499 114 C HA 0.265 4.731 4.460 0.010 0.000 0.386 114 C C -1.315 173.531 174.990 -0.239 0.000 1.293 114 C CA -1.714 57.022 59.018 -0.471 0.000 1.884 114 C CB 0.493 28.016 27.740 -0.363 0.000 2.509 114 C HN 0.251 nan 8.230 nan 0.000 0.566 115 P HA -0.089 nan 4.420 nan 0.000 0.223 115 P C 0.617 177.675 177.300 -0.402 0.000 1.144 115 P CA 1.520 64.441 63.100 -0.298 0.000 0.783 115 P CB -0.169 31.326 31.700 -0.342 0.000 0.771 116 H N -1.678 117.372 119.070 -0.033 0.000 2.487 116 H HA 0.346 4.907 4.556 0.010 0.000 0.290 116 H C 0.481 175.821 175.328 0.020 0.000 1.081 116 H CA -0.185 55.857 56.048 -0.009 0.000 1.116 116 H CB 0.331 30.090 29.762 -0.006 0.000 1.560 116 H HN 0.209 nan 8.280 nan 0.000 0.548 117 I N 1.150 121.775 120.570 0.092 0.000 2.509 117 I HA 0.081 4.257 4.170 0.010 0.000 0.293 117 I C 0.195 176.395 176.117 0.139 0.000 1.020 117 I CA -1.200 60.198 61.300 0.164 0.000 1.088 117 I CB 3.160 41.296 38.000 0.227 0.000 1.267 117 I HN -0.154 nan 8.210 nan 0.000 0.430 118 V N 6.299 126.336 119.914 0.204 0.000 2.540 118 V HA 0.196 4.322 4.120 0.010 0.000 0.297 118 V C 0.449 176.651 176.094 0.180 0.000 1.024 118 V CA -0.086 62.319 62.300 0.175 0.000 1.105 118 V CB 0.587 32.511 31.823 0.169 0.000 0.938 118 V HN 0.829 nan 8.190 nan 0.000 0.482 119 R N 5.153 125.691 120.500 0.064 0.000 2.537 119 R HA 0.379 4.725 4.340 0.010 0.000 0.280 119 R C -0.136 176.159 176.300 -0.009 0.000 1.058 119 R CA -0.299 55.801 56.100 0.001 0.000 1.057 119 R CB 0.409 30.703 30.300 -0.009 0.000 0.973 119 R HN 0.876 nan 8.270 nan 0.000 0.438 120 I N 5.445 125.965 120.570 -0.085 0.000 2.352 120 I HA -0.002 4.174 4.170 0.010 0.000 0.290 120 I C 1.080 177.275 176.117 0.129 0.000 1.036 120 I CA -0.356 60.924 61.300 -0.033 0.000 1.336 120 I CB 1.659 39.604 38.000 -0.092 0.000 1.407 120 I HN 0.594 nan 8.210 nan 0.000 0.497 121 V N 4.785 124.774 119.914 0.125 0.000 2.331 121 V HA 0.029 4.155 4.120 0.010 0.000 0.242 121 V C 0.436 176.579 176.094 0.081 0.000 1.034 121 V CA 1.348 63.736 62.300 0.146 0.000 1.027 121 V CB -0.285 31.637 31.823 0.165 0.000 0.667 121 V HN 0.711 nan 8.190 nan 0.000 0.457 122 D N -1.239 119.172 120.400 0.020 0.000 2.756 122 D HA 0.505 5.150 4.640 0.010 0.000 0.226 122 D C -1.423 174.809 176.300 -0.114 0.000 1.186 122 D CA -0.099 53.844 54.000 -0.094 0.000 0.845 122 D CB 3.274 44.019 40.800 -0.091 0.000 1.610 122 D HN -0.075 nan 8.370 nan 0.000 0.465 123 V N 2.912 122.673 119.914 -0.256 0.000 2.407 123 V HA 0.323 4.449 4.120 0.010 0.000 0.291 123 V C -0.891 175.036 176.094 -0.278 0.000 1.018 123 V CA -0.665 61.529 62.300 -0.176 0.000 0.842 123 V CB 0.752 32.462 31.823 -0.190 0.000 0.996 123 V HN 0.396 nan 8.190 nan 0.000 0.426 124 Y N 2.169 122.429 120.300 -0.066 0.000 2.352 124 Y HA 0.462 5.017 4.550 0.010 0.000 0.326 124 Y C 0.608 176.481 175.900 -0.045 0.000 1.166 124 Y CA -0.557 57.515 58.100 -0.046 0.000 1.182 124 Y CB 1.338 39.785 38.460 -0.021 0.000 1.216 124 Y HN 0.612 nan 8.280 nan 0.000 0.474 125 E N 3.493 123.751 120.200 0.096 0.000 2.073 125 E HA 0.327 4.683 4.350 0.010 0.000 0.269 125 E C -1.297 175.354 176.600 0.085 0.000 0.917 125 E CA -0.238 56.197 56.400 0.060 0.000 0.757 125 E CB 0.293 29.999 29.700 0.010 0.000 1.111 125 E HN 0.832 nan 8.360 nan 0.000 0.410 126 N N 2.898 121.647 118.700 0.083 0.000 2.701 126 N HA 0.459 5.204 4.740 0.010 0.000 0.290 126 N C -1.623 173.935 175.510 0.079 0.000 1.338 126 N CA -0.892 52.205 53.050 0.079 0.000 0.799 126 N CB 1.177 39.707 38.487 0.071 0.000 1.491 126 N HN 0.225 nan 8.380 nan 0.000 0.540 127 L N 1.684 122.960 121.223 0.088 0.000 2.325 127 L HA 0.436 4.782 4.340 0.010 0.000 0.281 127 L C -1.707 175.255 176.870 0.152 0.000 1.004 127 L CA -0.537 54.360 54.840 0.094 0.000 0.823 127 L CB 0.527 42.619 42.059 0.054 0.000 1.236 127 L HN 0.516 nan 8.230 nan 0.000 0.415 128 Y N 4.583 124.885 120.300 0.003 0.000 2.354 128 Y HA 0.551 5.107 4.550 0.010 0.000 0.330 128 Y C 0.596 176.497 175.900 0.001 0.000 1.011 128 Y CA -0.517 57.583 58.100 0.001 0.000 1.099 128 Y CB 1.741 40.202 38.460 0.000 0.000 1.179 128 Y HN 0.803 nan 8.280 nan 0.000 0.442 129 A N 3.911 126.424 122.820 -0.512 0.000 2.783 129 A HA -0.030 4.296 4.320 0.010 0.000 0.292 129 A C 1.816 179.309 177.584 -0.152 0.000 1.495 129 A CA 1.857 53.660 52.037 -0.389 0.000 0.787 129 A CB -2.107 16.610 19.000 -0.472 0.000 1.017 129 A HN 2.545 nan 8.150 nan 0.000 0.516 130 G N -1.857 106.890 108.800 -0.088 0.000 2.498 130 G HA2 -0.343 3.622 3.960 0.010 0.000 0.229 130 G HA3 -0.343 3.622 3.960 0.010 0.000 0.229 130 G C 0.408 175.306 174.900 -0.003 0.000 1.156 130 G CA 0.886 45.964 45.100 -0.037 0.000 0.680 130 G HN 1.250 nan 8.290 nan 0.000 0.512 131 R N 1.370 121.877 120.500 0.012 0.000 2.590 131 R HA 0.423 4.768 4.340 0.010 0.000 0.274 131 R C 0.811 177.145 176.300 0.058 0.000 1.061 131 R CA -0.081 56.041 56.100 0.037 0.000 1.081 131 R CB 0.584 30.915 30.300 0.052 0.000 0.984 131 R HN 0.334 nan 8.270 nan 0.000 0.448 132 K N 1.382 121.809 120.400 0.045 0.000 2.276 132 K HA 0.145 4.471 4.320 0.010 0.000 0.259 132 K C -0.872 175.762 176.600 0.056 0.000 1.001 132 K CA 0.006 56.321 56.287 0.048 0.000 0.927 132 K CB 0.553 33.071 32.500 0.029 0.000 0.969 132 K HN 0.557 nan 8.250 nan 0.000 0.490 133 C N 2.474 121.806 119.300 0.053 0.000 3.082 133 C HA 0.387 4.853 4.460 0.010 0.000 0.324 133 C C -0.903 174.105 174.990 0.029 0.000 1.210 133 C CA -1.008 58.035 59.018 0.042 0.000 1.366 133 C CB 0.946 28.714 27.740 0.046 0.000 1.756 133 C HN 0.698 nan 8.230 nan 0.000 0.485 134 L N 3.097 124.330 121.223 0.016 0.000 2.272 134 L HA 0.621 4.967 4.340 0.010 0.000 0.289 134 L C -0.808 176.070 176.870 0.013 0.000 1.032 134 L CA -0.216 54.633 54.840 0.015 0.000 0.810 134 L CB 0.742 42.803 42.059 0.003 0.000 1.205 134 L HN 0.515 nan 8.230 nan 0.000 0.422 135 L N 5.285 126.531 121.223 0.039 0.000 2.333 135 L HA 0.579 4.925 4.340 0.010 0.000 0.280 135 L C -0.462 176.442 176.870 0.056 0.000 1.004 135 L CA -0.517 54.337 54.840 0.024 0.000 0.820 135 L CB 1.970 44.024 42.059 -0.008 0.000 1.247 135 L HN 0.478 nan 8.230 nan 0.000 0.416 136 I N 3.707 124.286 120.570 0.015 0.000 2.339 136 I HA 0.309 4.485 4.170 0.010 0.000 0.290 136 I C -0.285 175.825 176.117 -0.012 0.000 0.994 136 I CA -0.789 60.515 61.300 0.007 0.000 1.191 136 I CB 1.944 39.950 38.000 0.010 0.000 1.343 136 I HN 0.277 nan 8.210 nan 0.000 0.458 137 V N 7.411 127.317 119.914 -0.013 0.000 2.383 137 V HA 0.391 4.517 4.120 0.010 0.000 0.275 137 V C 0.234 176.333 176.094 0.009 0.000 1.036 137 V CA -0.329 61.930 62.300 -0.069 0.000 0.889 137 V CB 1.135 32.871 31.823 -0.145 0.000 0.985 137 V HN 0.685 nan 8.190 nan 0.000 0.459 138 M N 3.526 123.158 119.600 0.053 0.000 2.537 138 M HA 0.432 4.918 4.480 0.010 0.000 0.324 138 M C 0.362 176.780 176.300 0.197 0.000 1.187 138 M CA -0.598 54.761 55.300 0.099 0.000 0.993 138 M CB 1.810 34.464 32.600 0.089 0.000 1.666 138 M HN 0.833 nan 8.290 nan 0.000 0.461 139 E N 0.205 120.505 120.200 0.166 0.000 2.459 139 E HA 0.038 4.394 4.350 0.010 0.000 0.264 139 E C -0.814 175.765 176.600 -0.036 0.000 1.055 139 E CA -0.497 55.937 56.400 0.058 0.000 0.957 139 E CB 0.559 30.268 29.700 0.016 0.000 0.952 139 E HN 0.605 nan 8.360 nan 0.000 0.448 140 C N 5.002 124.191 119.300 -0.185 0.000 2.281 140 C HA 0.458 4.924 4.460 0.010 0.000 0.325 140 C C -0.404 174.521 174.990 -0.109 0.000 1.282 140 C CA -0.694 58.238 59.018 -0.143 0.000 1.640 140 C CB -1.163 26.439 27.740 -0.230 0.000 2.288 140 C HN 0.658 nan 8.230 nan 0.000 0.507 141 L N 6.638 127.833 121.223 -0.047 0.000 2.282 141 L HA 0.453 4.799 4.340 0.010 0.000 0.288 141 L C 0.249 177.111 176.870 -0.014 0.000 1.033 141 L CA -0.018 54.810 54.840 -0.020 0.000 0.807 141 L CB 1.622 43.687 42.059 0.011 0.000 1.209 141 L HN 0.808 nan 8.230 nan 0.000 0.423 142 D N 0.491 120.885 120.400 -0.010 0.000 2.503 142 D HA 0.033 4.679 4.640 0.010 0.000 0.218 142 D C 1.325 177.637 176.300 0.019 0.000 1.183 142 D CA -0.052 53.945 54.000 -0.005 0.000 0.827 142 D CB 0.643 41.427 40.800 -0.027 0.000 1.034 142 D HN 0.514 nan 8.370 nan 0.000 0.510 143 G N -0.259 108.569 108.800 0.046 0.000 2.920 143 G HA2 0.457 4.423 3.960 0.010 0.000 0.208 143 G HA3 0.457 4.423 3.960 0.010 0.000 0.208 143 G C 0.894 175.840 174.900 0.077 0.000 1.159 143 G CA 0.034 45.166 45.100 0.054 0.000 0.784 143 G HN 0.730 nan 8.290 nan 0.000 0.535 144 G N -0.497 108.353 108.800 0.082 0.000 2.629 144 G HA2 -0.096 3.870 3.960 0.010 0.000 0.686 144 G HA3 -0.096 3.870 3.960 0.010 0.000 0.686 144 G C -0.513 174.448 174.900 0.103 0.000 1.232 144 G CA -0.697 44.450 45.100 0.079 0.000 0.803 144 G HN 0.357 nan 8.290 nan 0.000 0.638 145 E N -0.569 119.669 120.200 0.063 0.000 2.437 145 E HA 0.226 4.581 4.350 0.010 0.000 0.263 145 E C 1.745 178.360 176.600 0.026 0.000 1.030 145 E CA 0.031 56.447 56.400 0.027 0.000 0.934 145 E CB 0.780 30.503 29.700 0.038 0.000 0.943 145 E HN 0.753 nan 8.360 nan 0.000 0.444 146 L N 3.398 124.546 121.223 -0.125 0.000 2.013 146 L HA -0.217 4.128 4.340 0.010 0.000 0.212 146 L C 1.314 178.066 176.870 -0.196 0.000 1.073 146 L CA 1.913 56.613 54.840 -0.235 0.000 0.753 146 L CB -0.271 41.425 42.059 -0.606 0.000 0.890 146 L HN 0.675 nan 8.230 nan 0.000 0.432 147 F N -1.535 118.422 119.950 0.010 0.000 2.743 147 F HA 0.026 4.559 4.527 0.009 0.000 0.297 147 F C 2.239 178.023 175.800 -0.027 0.000 1.131 147 F CA 0.376 58.357 58.000 -0.031 0.000 1.426 147 F CB -0.108 38.878 39.000 -0.023 0.000 1.116 147 F HN 0.029 nan 8.300 nan 0.000 0.583 148 S N 0.012 115.797 115.700 0.142 0.000 2.395 148 S HA -0.137 4.338 4.470 0.010 0.000 0.225 148 S C 1.942 176.570 174.600 0.047 0.000 1.027 148 S CA 0.730 58.980 58.200 0.084 0.000 0.965 148 S CB -0.166 63.075 63.200 0.070 0.000 0.812 148 S HN 0.198 nan 8.310 nan 0.000 0.482 149 R N 1.649 122.178 120.500 0.049 0.000 2.066 149 R HA 0.165 4.511 4.340 0.010 0.000 0.232 149 R C 1.973 178.237 176.300 -0.059 0.000 1.131 149 R CA 1.280 57.373 56.100 -0.012 0.000 0.955 149 R CB -0.777 29.508 30.300 -0.025 0.000 0.851 149 R HN 0.396 nan 8.270 nan 0.000 0.432 150 I N 0.475 121.004 120.570 -0.068 0.000 2.226 150 I HA -0.308 3.867 4.170 0.010 0.000 0.245 150 I C 2.584 178.633 176.117 -0.113 0.000 1.100 150 I CA 1.606 62.790 61.300 -0.193 0.000 1.374 150 I CB -0.366 37.447 38.000 -0.312 0.000 1.057 150 I HN 0.399 nan 8.210 nan 0.000 0.413 151 Q N 1.015 120.799 119.800 -0.028 0.000 2.030 151 Q HA -0.173 4.172 4.340 0.010 0.000 0.204 151 Q C 0.015 176.006 176.000 -0.015 0.000 0.986 151 Q CA 1.441 57.237 55.803 -0.011 0.000 0.843 151 Q CB 0.091 28.843 28.738 0.023 0.000 0.904 151 Q HN 0.404 nan 8.270 nan 0.000 0.420 152 D N 0.906 121.298 120.400 -0.013 0.000 2.264 152 D HA 0.310 4.955 4.640 0.010 0.000 0.250 152 D C -0.471 175.814 176.300 -0.025 0.000 1.113 152 D CA 0.156 54.149 54.000 -0.013 0.000 0.871 152 D CB 1.414 42.209 40.800 -0.008 0.000 1.167 152 D HN 0.201 nan 8.370 nan 0.000 0.447 153 R N -0.052 120.437 120.500 -0.019 0.000 2.753 153 R HA 0.306 4.652 4.340 0.010 0.000 0.272 153 R C 0.122 176.416 176.300 -0.009 0.000 1.034 153 R CA -0.706 55.382 56.100 -0.020 0.000 0.869 153 R CB 0.987 31.274 30.300 -0.022 0.000 1.264 153 R HN 0.458 nan 8.270 nan 0.000 0.481 154 G N 1.882 110.677 108.800 -0.008 0.000 3.058 154 G HA2 -0.074 3.892 3.960 0.010 0.000 0.228 154 G HA3 -0.074 3.892 3.960 0.010 0.000 0.228 154 G C 0.451 175.352 174.900 0.001 0.000 0.914 154 G CA 1.699 46.797 45.100 -0.004 0.000 1.822 154 G HN 0.926 nan 8.290 nan 0.000 0.567 155 D N -1.419 118.981 120.400 0.001 0.000 3.684 155 D HA -0.244 4.402 4.640 0.010 0.000 0.215 155 D C 1.016 177.320 176.300 0.008 0.000 0.789 155 D CA 1.530 55.532 54.000 0.003 0.000 2.099 155 D CB -1.367 39.434 40.800 0.001 0.000 1.202 155 D HN 0.641 nan 8.370 nan 0.000 0.550 156 Q N -1.193 118.618 119.800 0.019 0.000 1.412 156 Q HA 0.449 4.794 4.340 0.010 0.000 0.136 156 Q C -0.218 175.822 176.000 0.066 0.000 0.765 156 Q CA 0.422 56.247 55.803 0.038 0.000 0.656 156 Q CB -0.440 28.310 28.738 0.020 0.000 1.175 156 Q HN 0.678 nan 8.270 nan 0.000 0.328 157 A N 1.215 124.068 122.820 0.055 0.000 3.065 157 A HA 0.319 4.645 4.320 0.010 0.000 0.262 157 A C -0.665 176.996 177.584 0.127 0.000 1.901 157 A CA 0.260 52.328 52.037 0.052 0.000 1.475 157 A CB -0.921 18.093 19.000 0.023 0.000 0.984 157 A HN 0.391 nan 8.150 nan 0.000 0.618 158 F N 2.723 122.654 119.950 -0.032 0.000 2.313 158 F HA 0.405 4.937 4.527 0.009 0.000 0.369 158 F C 0.852 176.639 175.800 -0.022 0.000 1.109 158 F CA -0.560 57.429 58.000 -0.018 0.000 1.132 158 F CB 0.681 39.681 39.000 -0.001 0.000 1.291 158 F HN 0.312 nan 8.300 nan 0.000 0.496 159 T N 1.171 115.466 114.554 -0.431 0.000 2.918 159 T HA 0.202 4.558 4.350 0.010 0.000 0.283 159 T C 1.216 175.599 174.700 -0.528 0.000 1.001 159 T CA -0.361 61.513 62.100 -0.377 0.000 1.041 159 T CB 1.315 70.058 68.868 -0.208 0.000 1.028 159 T HN 0.776 nan 8.240 nan 0.000 0.511 160 E N 1.098 121.127 120.200 -0.284 0.000 2.114 160 E HA -0.312 4.044 4.350 0.010 0.000 0.199 160 E C 2.159 178.656 176.600 -0.171 0.000 1.008 160 E CA 1.530 57.849 56.400 -0.135 0.000 0.810 160 E CB -0.067 29.658 29.700 0.042 0.000 0.739 160 E HN 0.755 nan 8.360 nan 0.000 0.456 161 R N 0.542 120.913 120.500 -0.215 0.000 2.073 161 R HA -0.189 4.157 4.340 0.010 0.000 0.234 161 R C 2.170 178.302 176.300 -0.280 0.000 1.134 161 R CA 2.014 57.960 56.100 -0.257 0.000 0.952 161 R CB -0.108 30.079 30.300 -0.188 0.000 0.850 161 R HN 0.174 nan 8.270 nan 0.000 0.433 162 E N -0.067 119.961 120.200 -0.286 0.000 2.035 162 E HA -0.293 4.063 4.350 0.010 0.000 0.204 162 E C 1.938 178.427 176.600 -0.185 0.000 1.025 162 E CA 2.035 58.299 56.400 -0.227 0.000 0.835 162 E CB -0.341 29.182 29.700 -0.295 0.000 0.764 162 E HN 0.504 nan 8.360 nan 0.000 0.457 163 A N 0.327 122.930 122.820 -0.362 0.000 1.944 163 A HA -0.362 3.963 4.320 0.010 0.000 0.222 163 A C 2.280 179.857 177.584 -0.011 0.000 1.237 163 A CA 2.540 54.573 52.037 -0.008 0.000 0.668 163 A CB -1.072 17.961 19.000 0.054 0.000 0.830 163 A HN 0.299 nan 8.150 nan 0.000 0.471 164 S N -1.174 114.304 115.700 -0.370 0.000 2.395 164 S HA -0.105 4.371 4.470 0.010 0.000 0.225 164 S C 1.824 176.186 174.600 -0.396 0.000 1.027 164 S CA 1.249 58.960 58.200 -0.815 0.000 0.965 164 S CB -0.340 62.014 63.200 -1.410 0.000 0.812 164 S HN 0.655 nan 8.310 nan 0.000 0.482 165 E N 0.847 120.895 120.200 -0.254 0.000 2.085 165 E HA -0.131 4.225 4.350 0.010 0.000 0.194 165 E C 1.914 178.476 176.600 -0.063 0.000 0.994 165 E CA 1.625 57.946 56.400 -0.133 0.000 0.801 165 E CB -0.238 29.420 29.700 -0.070 0.000 0.743 165 E HN 0.558 nan 8.360 nan 0.000 0.453 166 I N 0.477 121.049 120.570 0.003 0.000 2.090 166 I HA -0.292 3.884 4.170 0.010 0.000 0.236 166 I C 2.443 178.570 176.117 0.016 0.000 1.064 166 I CA 0.845 62.168 61.300 0.037 0.000 1.324 166 I CB -0.298 37.779 38.000 0.129 0.000 1.044 166 I HN 0.182 nan 8.210 nan 0.000 0.399 167 M N 0.488 120.145 119.600 0.095 0.000 2.108 167 M HA -0.279 4.207 4.480 0.010 0.000 0.257 167 M C 2.270 178.681 176.300 0.184 0.000 1.071 167 M CA 1.724 57.147 55.300 0.205 0.000 1.093 167 M CB -1.286 31.561 32.600 0.412 0.000 1.345 167 M HN 0.228 nan 8.290 nan 0.000 0.403 168 K N 0.306 120.734 120.400 0.047 0.000 2.059 168 K HA -0.206 4.120 4.320 0.010 0.000 0.212 168 K C 2.178 178.744 176.600 -0.057 0.000 1.050 168 K CA 2.270 58.562 56.287 0.007 0.000 0.927 168 K CB -0.111 32.342 32.500 -0.080 0.000 0.714 168 K HN 0.460 nan 8.250 nan 0.000 0.447 169 S N 0.394 115.997 115.700 -0.162 0.000 2.387 169 S HA -0.076 4.400 4.470 0.010 0.000 0.226 169 S C 2.076 176.481 174.600 -0.325 0.000 1.026 169 S CA 0.825 58.765 58.200 -0.432 0.000 0.972 169 S CB -0.452 62.405 63.200 -0.572 0.000 0.814 169 S HN 0.333 nan 8.310 nan 0.000 0.477 170 I N 2.269 122.748 120.570 -0.153 0.000 2.226 170 I HA -0.059 4.116 4.170 0.010 0.000 0.245 170 I C 2.941 179.007 176.117 -0.085 0.000 1.100 170 I CA 1.190 62.422 61.300 -0.114 0.000 1.374 170 I CB -1.221 36.720 38.000 -0.097 0.000 1.057 170 I HN 0.491 nan 8.210 nan 0.000 0.413 171 G N 0.478 109.281 108.800 0.006 0.000 2.442 171 G HA2 -0.251 3.714 3.960 0.010 0.000 0.219 171 G HA3 -0.251 3.714 3.960 0.010 0.000 0.219 171 G C 1.541 176.461 174.900 0.034 0.000 1.141 171 G CA 0.746 45.882 45.100 0.060 0.000 0.763 171 G HN 0.426 nan 8.290 nan 0.000 0.554 172 E N 0.320 120.525 120.200 0.008 0.000 2.051 172 E HA -0.035 4.321 4.350 0.010 0.000 0.192 172 E C 2.972 179.643 176.600 0.117 0.000 0.991 172 E CA 0.777 57.212 56.400 0.058 0.000 0.799 172 E CB -0.203 29.517 29.700 0.035 0.000 0.748 172 E HN 0.396 nan 8.360 nan 0.000 0.449 173 A N 1.399 124.271 122.820 0.086 0.000 1.892 173 A HA -0.215 4.111 4.320 0.010 0.000 0.218 173 A C 2.132 179.778 177.584 0.102 0.000 1.188 173 A CA 1.338 53.457 52.037 0.136 0.000 0.631 173 A CB -0.555 18.495 19.000 0.083 0.000 0.822 173 A HN 0.163 nan 8.150 nan 0.000 0.447 174 I N -0.332 120.215 120.570 -0.038 0.000 2.252 174 I HA -0.233 3.942 4.170 0.010 0.000 0.245 174 I C 2.662 178.668 176.117 -0.186 0.000 1.102 174 I CA 1.882 63.061 61.300 -0.202 0.000 1.385 174 I CB -1.433 36.344 38.000 -0.372 0.000 1.064 174 I HN 0.610 nan 8.210 nan 0.000 0.414 175 Q N 0.428 120.202 119.800 -0.043 0.000 2.096 175 Q HA -0.276 4.070 4.340 0.010 0.000 0.204 175 Q C 2.441 178.495 176.000 0.090 0.000 0.982 175 Q CA 1.892 57.717 55.803 0.038 0.000 0.850 175 Q CB -0.356 28.443 28.738 0.100 0.000 0.901 175 Q HN 0.455 nan 8.270 nan 0.000 0.422 176 Y N 0.870 121.215 120.300 0.075 0.000 2.070 176 Y HA -0.280 4.277 4.550 0.011 0.000 0.280 176 Y C 1.864 177.842 175.900 0.131 0.000 1.148 176 Y CA 2.064 60.224 58.100 0.100 0.000 1.125 176 Y CB -0.421 38.099 38.460 0.099 0.000 0.975 176 Y HN 0.119 nan 8.280 nan 0.000 0.492 177 L N -0.797 120.518 121.223 0.154 0.000 1.963 177 L HA -0.368 3.977 4.340 0.010 0.000 0.220 177 L C 2.504 179.469 176.870 0.157 0.000 1.076 177 L CA 2.199 57.142 54.840 0.171 0.000 0.772 177 L CB -1.316 40.923 42.059 0.301 0.000 0.892 177 L HN 0.396 nan 8.230 nan 0.000 0.435 178 H N -0.534 118.544 119.070 0.015 0.000 2.426 178 H HA -0.166 4.396 4.556 0.010 0.000 0.298 178 H C 2.595 177.903 175.328 -0.033 0.000 1.107 178 H CA 1.302 57.355 56.048 0.007 0.000 1.298 178 H CB 0.044 29.823 29.762 0.028 0.000 1.377 178 H HN 0.476 nan 8.280 nan 0.000 0.519 179 S N 1.444 117.166 115.700 0.037 0.000 2.428 179 S HA -0.084 4.391 4.470 0.010 0.000 0.230 179 S C 1.794 176.320 174.600 -0.124 0.000 1.014 179 S CA 0.755 58.926 58.200 -0.049 0.000 0.957 179 S CB -0.584 62.573 63.200 -0.072 0.000 0.784 179 S HN 0.550 nan 8.310 nan 0.000 0.499 180 I N -1.353 119.096 120.570 -0.202 0.000 3.826 180 I HA 0.449 4.625 4.170 0.010 0.000 0.319 180 I C -0.088 176.002 176.117 -0.045 0.000 1.394 180 I CA -0.360 60.853 61.300 -0.143 0.000 1.197 180 I CB -1.420 36.458 38.000 -0.204 0.000 1.096 180 I HN 0.109 nan 8.210 nan 0.000 0.409 181 N N 1.130 119.816 118.700 -0.025 0.000 2.741 181 N HA -0.143 4.603 4.740 0.010 0.000 0.250 181 N C -0.580 174.936 175.510 0.009 0.000 1.115 181 N CA 0.724 53.766 53.050 -0.013 0.000 0.724 181 N CB -1.037 37.441 38.487 -0.014 0.000 1.090 181 N HN 0.555 nan 8.380 nan 0.000 0.558 182 I N 0.125 120.724 120.570 0.047 0.000 2.433 182 I HA 0.609 4.785 4.170 0.010 0.000 0.292 182 I C 0.180 176.373 176.117 0.127 0.000 1.001 182 I CA -0.948 60.412 61.300 0.101 0.000 1.119 182 I CB 1.801 39.910 38.000 0.181 0.000 1.289 182 I HN 0.044 nan 8.210 nan 0.000 0.438 183 A N 4.581 127.450 122.820 0.082 0.000 2.288 183 A HA 0.293 4.618 4.320 0.010 0.000 0.320 183 A C 0.691 178.354 177.584 0.132 0.000 1.217 183 A CA -0.438 51.657 52.037 0.096 0.000 0.840 183 A CB 0.347 19.347 19.000 0.001 0.000 1.179 183 A HN 0.905 nan 8.150 nan 0.000 0.504 184 H N 2.485 121.593 119.070 0.062 0.000 2.326 184 H HA -0.108 4.453 4.556 0.009 0.000 0.301 184 H C 1.007 176.314 175.328 -0.036 0.000 1.081 184 H CA 2.155 58.151 56.048 -0.087 0.000 1.334 184 H CB 0.129 29.784 29.762 -0.179 0.000 1.385 184 H HN 0.948 nan 8.280 nan 0.000 0.504 185 R N -0.815 119.810 120.500 0.208 0.000 3.943 185 R HA -0.207 4.139 4.340 0.010 0.000 0.459 185 R C -0.267 176.111 176.300 0.129 0.000 0.939 185 R CA 1.461 57.632 56.100 0.118 0.000 1.515 185 R CB -1.400 28.923 30.300 0.038 0.000 2.164 185 R HN 0.321 nan 8.270 nan 0.000 0.516 186 D N 0.168 120.844 120.400 0.461 0.000 2.957 186 D HA 0.206 4.852 4.640 0.010 0.000 0.352 186 D C -0.979 175.417 176.300 0.160 0.000 1.352 186 D CA -0.163 54.003 54.000 0.276 0.000 0.831 186 D CB 0.777 41.800 40.800 0.372 0.000 1.147 186 D HN -0.029 nan 8.370 nan 0.000 0.467 187 V N 2.872 122.756 119.914 -0.050 0.000 2.415 187 V HA 0.265 4.391 4.120 0.010 0.000 0.267 187 V C 0.411 176.460 176.094 -0.076 0.000 1.042 187 V CA 0.276 62.426 62.300 -0.249 0.000 1.000 187 V CB 0.117 31.786 31.823 -0.256 0.000 1.015 187 V HN 0.291 nan 8.190 nan 0.000 0.478 188 K N 4.502 124.868 120.400 -0.057 0.000 2.579 188 K HA 0.531 4.856 4.320 0.010 0.000 0.284 188 K C -2.937 173.679 176.600 0.027 0.000 0.990 188 K CA -1.606 54.697 56.287 0.026 0.000 0.880 188 K CB 1.841 34.377 32.500 0.059 0.000 1.488 188 K HN 0.058 nan 8.250 nan 0.000 0.425 189 P HA -0.132 nan 4.420 nan 0.000 0.217 189 P C 0.354 177.668 177.300 0.023 0.000 1.150 189 P CA 1.312 64.464 63.100 0.088 0.000 0.832 189 P CB 0.166 32.091 31.700 0.374 0.000 0.787 190 E N 0.083 120.322 120.200 0.065 0.000 2.070 190 E HA -0.203 4.152 4.350 0.010 0.000 0.197 190 E C 1.144 177.755 176.600 0.017 0.000 1.004 190 E CA 1.454 57.883 56.400 0.048 0.000 0.805 190 E CB -1.513 28.228 29.700 0.069 0.000 0.744 190 E HN 0.461 nan 8.360 nan 0.000 0.451 191 N N -0.036 118.669 118.700 0.008 0.000 2.485 191 N HA 0.080 4.826 4.740 0.010 0.000 0.199 191 N C -0.692 174.780 175.510 -0.063 0.000 1.236 191 N CA -0.007 53.039 53.050 -0.006 0.000 0.852 191 N CB 0.087 38.580 38.487 0.011 0.000 1.018 191 N HN 0.047 nan 8.380 nan 0.000 0.457 192 L N 1.391 122.555 121.223 -0.099 0.000 2.325 192 L HA 0.512 4.858 4.340 0.010 0.000 0.281 192 L C -0.859 175.902 176.870 -0.181 0.000 1.004 192 L CA -0.503 54.238 54.840 -0.166 0.000 0.823 192 L CB 1.511 43.428 42.059 -0.238 0.000 1.236 192 L HN -0.042 nan 8.230 nan 0.000 0.415 193 L N 2.950 124.064 121.223 -0.181 0.000 2.431 193 L HA 0.494 4.840 4.340 0.010 0.000 0.266 193 L C -1.137 175.628 176.870 -0.175 0.000 0.978 193 L CA -0.787 53.981 54.840 -0.120 0.000 0.822 193 L CB 2.164 44.205 42.059 -0.030 0.000 1.310 193 L HN 0.331 nan 8.230 nan 0.000 0.409 194 Y N 0.715 121.000 120.300 -0.026 0.000 2.299 194 Y HA 0.141 4.697 4.550 0.010 0.000 0.326 194 Y C 1.684 177.574 175.900 -0.015 0.000 1.164 194 Y CA -0.052 58.038 58.100 -0.018 0.000 1.234 194 Y CB 1.688 40.132 38.460 -0.026 0.000 1.219 194 Y HN 0.732 nan 8.280 nan 0.000 0.497 195 T N -1.472 113.196 114.554 0.190 0.000 2.668 195 T HA -0.026 4.329 4.350 0.010 0.000 0.258 195 T C 0.829 175.559 174.700 0.049 0.000 1.051 195 T CA 1.082 63.229 62.100 0.077 0.000 1.155 195 T CB -0.509 68.389 68.868 0.050 0.000 0.864 195 T HN 0.552 nan 8.240 nan 0.000 0.413 196 S N -0.292 115.437 115.700 0.048 0.000 2.801 196 S HA 0.594 5.070 4.470 0.010 0.000 0.312 196 S C 0.522 175.118 174.600 -0.007 0.000 1.112 196 S CA -1.072 57.135 58.200 0.011 0.000 0.943 196 S CB 1.760 64.957 63.200 -0.006 0.000 1.269 196 S HN 0.048 nan 8.310 nan 0.000 0.558 197 K N -0.333 120.051 120.400 -0.027 0.000 2.361 197 K HA 0.286 4.612 4.320 0.010 0.000 0.194 197 K C 0.096 176.657 176.600 -0.065 0.000 1.032 197 K CA -0.008 56.248 56.287 -0.051 0.000 1.048 197 K CB -0.186 32.295 32.500 -0.033 0.000 0.842 197 K HN 0.401 nan 8.250 nan 0.000 0.526 198 R N 1.299 121.771 120.500 -0.046 0.000 2.705 198 R HA -0.093 4.253 4.340 0.010 0.000 0.264 198 R C -1.351 174.908 176.300 -0.067 0.000 0.988 198 R CA -0.752 55.322 56.100 -0.043 0.000 1.103 198 R CB -0.457 29.827 30.300 -0.026 0.000 0.950 198 R HN 0.045 nan 8.270 nan 0.000 0.427 199 P HA -0.116 nan 4.420 nan 0.000 0.217 199 P C -0.065 177.192 177.300 -0.071 0.000 1.150 199 P CA 1.216 64.273 63.100 -0.071 0.000 0.832 199 P CB 0.287 31.960 31.700 -0.045 0.000 0.787 200 N N -0.101 118.576 118.700 -0.038 0.000 2.322 200 N HA 0.180 4.926 4.740 0.010 0.000 0.216 200 N C 0.509 176.030 175.510 0.017 0.000 1.144 200 N CA -0.074 52.970 53.050 -0.010 0.000 0.830 200 N CB -0.181 38.305 38.487 -0.001 0.000 1.034 200 N HN 0.116 nan 8.380 nan 0.000 0.484 201 A N 0.485 123.304 122.820 -0.002 0.000 2.492 201 A HA 0.220 4.546 4.320 0.010 0.000 0.236 201 A C 0.547 178.264 177.584 0.221 0.000 1.078 201 A CA 0.158 52.237 52.037 0.071 0.000 0.773 201 A CB 0.366 19.387 19.000 0.036 0.000 1.023 201 A HN 0.262 nan 8.150 nan 0.000 0.504 202 I N 0.143 120.848 120.570 0.224 0.000 2.525 202 I HA 0.315 4.491 4.170 0.010 0.000 0.301 202 I C -0.619 175.594 176.117 0.161 0.000 0.992 202 I CA -0.709 60.719 61.300 0.212 0.000 1.162 202 I CB 1.752 39.809 38.000 0.095 0.000 1.332 202 I HN 0.594 nan 8.210 nan 0.000 0.458 203 L N 7.067 128.321 121.223 0.052 0.000 2.272 203 L HA 0.458 4.804 4.340 0.010 0.000 0.289 203 L C -0.892 175.964 176.870 -0.023 0.000 1.032 203 L CA 0.081 54.773 54.840 -0.248 0.000 0.810 203 L CB 0.336 42.136 42.059 -0.430 0.000 1.205 203 L HN 0.429 nan 8.230 nan 0.000 0.422 204 K N 4.797 125.155 120.400 -0.070 0.000 2.426 204 K HA 0.461 4.787 4.320 0.010 0.000 0.251 204 K C -1.526 175.068 176.600 -0.010 0.000 0.941 204 K CA -1.125 55.175 56.287 0.021 0.000 0.808 204 K CB 2.661 35.182 32.500 0.036 0.000 1.265 204 K HN 0.440 nan 8.250 nan 0.000 0.432 205 L N 1.090 122.332 121.223 0.032 0.000 2.326 205 L HA 0.385 4.730 4.340 0.010 0.000 0.278 205 L C -0.010 176.923 176.870 0.104 0.000 1.092 205 L CA 0.752 55.594 54.840 0.003 0.000 0.810 205 L CB 1.525 43.562 42.059 -0.037 0.000 1.153 205 L HN 0.705 nan 8.230 nan 0.000 0.439 206 T N 2.227 116.830 114.554 0.081 0.000 2.773 206 T HA 0.446 4.802 4.350 0.010 0.000 0.278 206 T C -1.532 173.266 174.700 0.164 0.000 1.011 206 T CA -0.196 62.004 62.100 0.166 0.000 1.014 206 T CB 0.777 69.727 68.868 0.136 0.000 1.293 206 T HN 0.893 nan 8.240 nan 0.000 0.554 207 D N -0.007 120.493 120.400 0.165 0.000 6.013 207 D HA -0.164 4.482 4.640 0.010 0.000 0.242 207 D C -0.791 175.424 176.300 -0.141 0.000 1.609 207 D CA 0.560 54.621 54.000 0.101 0.000 1.473 207 D CB -0.885 39.976 40.800 0.102 0.000 0.711 207 D HN 0.414 nan 8.370 nan 0.000 0.388 208 F N 1.783 121.588 119.950 -0.242 0.000 2.698 208 F HA 0.381 4.914 4.527 0.009 0.000 0.304 208 F C 2.164 177.846 175.800 -0.197 0.000 1.108 208 F CA 0.087 57.912 58.000 -0.291 0.000 1.263 208 F CB 0.686 39.536 39.000 -0.250 0.000 1.013 208 F HN 0.423 nan 8.300 nan 0.000 0.532 209 G N -0.010 108.731 108.800 -0.099 0.000 2.475 209 G HA2 -0.277 3.689 3.960 0.010 0.000 0.220 209 G HA3 -0.277 3.689 3.960 0.010 0.000 0.220 209 G C 1.166 175.819 174.900 -0.412 0.000 1.125 209 G CA 0.945 45.883 45.100 -0.270 0.000 0.755 209 G HN 0.318 nan 8.290 nan 0.000 0.565 210 F N 1.236 121.126 119.950 -0.101 0.000 2.664 210 F HA 0.594 5.127 4.527 0.010 0.000 0.303 210 F C 1.528 177.262 175.800 -0.110 0.000 1.092 210 F CA -0.892 57.054 58.000 -0.091 0.000 1.305 210 F CB 0.106 39.057 39.000 -0.081 0.000 1.054 210 F HN 0.169 nan 8.300 nan 0.000 0.565 211 A N 0.757 123.583 122.820 0.010 0.000 2.332 211 A HA 0.595 4.921 4.320 0.010 0.000 0.258 211 A C 0.056 177.684 177.584 0.075 0.000 1.087 211 A CA -0.106 51.937 52.037 0.011 0.000 0.802 211 A CB 0.416 19.460 19.000 0.074 0.000 1.042 211 A HN 0.312 nan 8.150 nan 0.000 0.489 212 K N 0.391 120.834 120.400 0.072 0.000 2.523 212 K HA 0.311 4.637 4.320 0.010 0.000 0.257 212 K C -1.068 175.561 176.600 0.048 0.000 0.932 212 K CA -0.420 55.901 56.287 0.057 0.000 0.812 212 K CB 2.177 34.701 32.500 0.039 0.000 1.326 212 K HN 0.825 nan 8.250 nan 0.000 0.433 213 E N 0.725 120.949 120.200 0.040 0.000 2.360 213 E HA -0.021 4.335 4.350 0.010 0.000 0.269 213 E C 0.601 177.202 176.600 0.001 0.000 1.022 213 E CA 0.205 56.620 56.400 0.026 0.000 0.887 213 E CB 0.866 30.580 29.700 0.023 0.000 0.990 213 E HN 0.681 nan 8.360 nan 0.000 0.426 214 T N -1.242 113.304 114.554 -0.013 0.000 3.037 214 T HA -0.006 4.350 4.350 0.010 0.000 0.251 214 T C 0.940 175.616 174.700 -0.039 0.000 1.079 214 T CA 0.162 62.239 62.100 -0.037 0.000 1.067 214 T CB 0.095 68.927 68.868 -0.060 0.000 0.948 214 T HN 0.459 nan 8.240 nan 0.000 0.496 228 Y N -2.195 117.896 120.300 -0.349 0.000 2.870 228 Y HA 0.208 4.766 4.550 0.013 0.000 0.329 228 Y C 1.162 177.031 175.900 -0.052 0.000 0.899 228 Y CA 0.001 58.037 58.100 -0.106 0.000 0.953 228 Y CB -0.771 37.709 38.460 0.034 0.000 1.418 228 Y HN 0.237 nan 8.280 nan 0.000 0.549 229 Y N 0.170 120.204 120.300 -0.443 0.000 2.498 229 Y HA 0.504 5.058 4.550 0.006 0.000 0.259 229 Y C 0.947 176.761 175.900 -0.143 0.000 1.086 229 Y CA -0.542 57.388 58.100 -0.282 0.000 1.287 229 Y CB -0.574 37.602 38.460 -0.473 0.000 1.146 229 Y HN -0.058 nan 8.280 nan 0.000 0.523 230 V N 3.042 122.526 119.914 -0.718 0.000 2.726 230 V HA 0.205 4.331 4.120 0.010 0.000 0.304 230 V C 0.576 176.586 176.094 -0.140 0.000 1.115 230 V CA -0.205 61.863 62.300 -0.386 0.000 1.264 230 V CB -0.330 31.235 31.823 -0.431 0.000 0.867 230 V HN 0.545 nan 8.190 nan 0.000 0.498 231 A N 7.495 130.279 122.820 -0.061 0.000 2.351 231 A HA 0.628 4.954 4.320 0.010 0.000 0.257 231 A C -1.138 176.437 177.584 -0.016 0.000 1.087 231 A CA -0.907 51.121 52.037 -0.016 0.000 0.798 231 A CB 0.251 19.257 19.000 0.009 0.000 1.033 231 A HN 0.810 nan 8.150 nan 0.000 0.488 232 P HA -0.178 nan 4.420 nan 0.000 0.216 232 P C 0.831 178.139 177.300 0.014 0.000 1.153 232 P CA 1.680 64.787 63.100 0.011 0.000 0.858 232 P CB 0.093 31.811 31.700 0.031 0.000 0.789 233 E N -0.523 119.693 120.200 0.026 0.000 2.114 233 E HA -0.165 4.191 4.350 0.010 0.000 0.199 233 E C 1.955 178.557 176.600 0.003 0.000 1.008 233 E CA 1.293 57.709 56.400 0.026 0.000 0.810 233 E CB -1.408 28.313 29.700 0.034 0.000 0.739 233 E HN 0.078 nan 8.360 nan 0.000 0.456 234 V N 0.754 120.665 119.914 -0.007 0.000 2.407 234 V HA -0.156 3.969 4.120 0.010 0.000 0.248 234 V C 1.054 177.132 176.094 -0.026 0.000 1.055 234 V CA 1.239 63.528 62.300 -0.018 0.000 1.049 234 V CB -0.844 30.960 31.823 -0.031 0.000 0.662 234 V HN 0.252 nan 8.190 nan 0.000 0.455 235 L N 0.603 121.809 121.223 -0.029 0.000 2.315 235 L HA 0.844 5.190 4.340 0.010 0.000 0.278 235 L C 0.264 177.120 176.870 -0.024 0.000 1.088 235 L CA 0.004 54.826 54.840 -0.031 0.000 0.899 235 L CB -0.031 42.005 42.059 -0.039 0.000 1.277 235 L HN 0.133 nan 8.230 nan 0.000 0.431 236 G N 2.818 111.603 108.800 -0.024 0.000 3.190 236 G HA2 -0.096 3.869 3.960 0.010 0.000 0.686 236 G HA3 -0.096 3.869 3.960 0.010 0.000 0.686 236 G C -1.897 172.982 174.900 -0.035 0.000 1.033 236 G CA -0.475 44.609 45.100 -0.028 0.000 0.797 236 G HN 0.473 nan 8.290 nan 0.000 0.567 237 P HA -0.004 nan 4.420 nan 0.000 0.205 237 P C 0.673 177.914 177.300 -0.099 0.000 1.181 237 P CA 1.456 64.516 63.100 -0.066 0.000 0.933 237 P CB -0.014 31.647 31.700 -0.066 0.000 0.775 238 E N -1.061 119.074 120.200 -0.108 0.000 7.054 238 E HA -0.207 4.149 4.350 0.010 0.000 0.352 238 E C -0.433 176.000 176.600 -0.279 0.000 0.918 238 E CA 0.020 56.338 56.400 -0.137 0.000 1.185 238 E CB -0.198 29.451 29.700 -0.084 0.000 0.924 238 E HN 0.102 nan 8.360 nan 0.000 0.289 239 K N 2.657 122.877 120.400 -0.300 0.000 2.916 239 K HA 0.109 4.435 4.320 0.010 0.000 0.320 239 K C 0.483 176.715 176.600 -0.614 0.000 1.032 239 K CA 0.372 56.353 56.287 -0.511 0.000 1.074 239 K CB 0.113 32.444 32.500 -0.283 0.000 1.192 239 K HN 0.524 nan 8.250 nan 0.000 0.468 240 Y N 0.943 121.221 120.300 -0.036 0.000 2.722 240 Y HA 0.064 4.616 4.550 0.004 0.000 0.314 240 Y C 0.223 176.096 175.900 -0.045 0.000 1.008 240 Y CA -0.771 57.307 58.100 -0.037 0.000 1.294 240 Y CB 0.198 38.643 38.460 -0.026 0.000 1.231 240 Y HN 0.511 nan 8.280 nan 0.000 0.558 241 D N -0.353 120.072 120.400 0.042 0.000 2.194 241 D HA -0.132 4.514 4.640 0.010 0.000 0.204 241 D C 1.715 178.013 176.300 -0.003 0.000 0.964 241 D CA 0.780 54.784 54.000 0.006 0.000 0.846 241 D CB 0.027 40.813 40.800 -0.023 0.000 0.962 241 D HN 0.199 nan 8.370 nan 0.000 0.490 242 K N 0.547 120.917 120.400 -0.051 0.000 2.103 242 K HA -0.104 4.222 4.320 0.010 0.000 0.207 242 K C 1.893 178.499 176.600 0.011 0.000 1.048 242 K CA 1.470 57.635 56.287 -0.204 0.000 0.930 242 K CB -0.013 32.253 32.500 -0.390 0.000 0.716 242 K HN 0.240 nan 8.250 nan 0.000 0.444 243 S N -0.059 115.685 115.700 0.073 0.000 2.561 243 S HA -0.096 4.380 4.470 0.010 0.000 0.225 243 S C 2.229 176.909 174.600 0.132 0.000 0.977 243 S CA 0.767 59.038 58.200 0.118 0.000 0.926 243 S CB -0.796 62.453 63.200 0.082 0.000 0.769 243 S HN 0.539 nan 8.310 nan 0.000 0.533 244 C N 0.205 119.566 119.300 0.101 0.000 2.514 244 C HA 0.176 4.642 4.460 0.010 0.000 0.271 244 C C 1.956 177.032 174.990 0.144 0.000 1.399 244 C CA 0.073 59.149 59.018 0.097 0.000 1.765 244 C CB -0.990 26.749 27.740 -0.001 0.000 1.893 244 C HN 0.321 nan 8.230 nan 0.000 0.531 245 D N 1.338 121.831 120.400 0.154 0.000 2.097 245 D HA -0.121 4.524 4.640 0.010 0.000 0.195 245 D C 2.010 178.353 176.300 0.073 0.000 0.989 245 D CA 1.508 55.587 54.000 0.132 0.000 0.827 245 D CB -0.401 40.549 40.800 0.250 0.000 0.966 245 D HN 0.406 nan 8.370 nan 0.000 0.456 246 M N -0.234 119.431 119.600 0.107 0.000 2.159 246 M HA -0.101 4.384 4.480 0.010 0.000 0.263 246 M C 1.843 178.189 176.300 0.076 0.000 1.063 246 M CA 1.000 56.320 55.300 0.032 0.000 1.110 246 M CB -0.366 32.271 32.600 0.062 0.000 1.374 246 M HN 0.250 nan 8.290 nan 0.000 0.411 247 W N 0.187 121.472 121.300 -0.025 0.000 2.333 247 W HA -0.225 4.440 4.660 0.008 0.000 0.316 247 W C 2.046 178.551 176.519 -0.023 0.000 1.215 247 W CA 2.021 59.353 57.345 -0.021 0.000 1.278 247 W CB -0.858 28.585 29.460 -0.029 0.000 1.154 247 W HN 0.188 nan 8.180 nan 0.000 0.486 248 S N 1.575 117.423 115.700 0.247 0.000 2.372 248 S HA -0.279 4.197 4.470 0.010 0.000 0.227 248 S C 1.736 176.324 174.600 -0.020 0.000 1.044 248 S CA 1.848 60.112 58.200 0.107 0.000 1.050 248 S CB -1.024 62.222 63.200 0.076 0.000 0.901 248 S HN 0.200 nan 8.310 nan 0.000 0.447 249 L N 1.785 122.959 121.223 -0.082 0.000 2.012 249 L HA -0.075 4.270 4.340 0.010 0.000 0.210 249 L C 2.492 179.318 176.870 -0.074 0.000 1.073 249 L CA 1.971 56.728 54.840 -0.137 0.000 0.748 249 L CB -1.495 40.366 42.059 -0.330 0.000 0.891 249 L HN 0.372 nan 8.230 nan 0.000 0.431 250 G N -1.307 107.415 108.800 -0.129 0.000 2.514 250 G HA2 -0.265 3.701 3.960 0.010 0.000 0.217 250 G HA3 -0.265 3.701 3.960 0.010 0.000 0.217 250 G C 1.620 176.447 174.900 -0.121 0.000 1.198 250 G CA 1.324 46.331 45.100 -0.155 0.000 0.780 250 G HN 0.293 nan 8.290 nan 0.000 0.565 251 V N 1.178 120.959 119.914 -0.221 0.000 2.252 251 V HA -0.249 3.877 4.120 0.010 0.000 0.249 251 V C 2.818 178.963 176.094 0.085 0.000 1.056 251 V CA 2.027 64.260 62.300 -0.111 0.000 1.022 251 V CB -0.579 31.222 31.823 -0.037 0.000 0.641 251 V HN 0.410 nan 8.190 nan 0.000 0.445 252 I N -0.816 119.822 120.570 0.113 0.000 2.068 252 I HA -0.407 3.768 4.170 0.010 0.000 0.238 252 I C 2.576 178.861 176.117 0.279 0.000 1.046 252 I CA 2.538 63.972 61.300 0.225 0.000 1.306 252 I CB -0.417 37.675 38.000 0.152 0.000 1.023 252 I HN 0.299 nan 8.210 nan 0.000 0.399 253 M N -0.678 119.056 119.600 0.224 0.000 2.108 253 M HA -0.332 4.154 4.480 0.010 0.000 0.257 253 M C 2.429 178.901 176.300 0.286 0.000 1.071 253 M CA 2.084 57.540 55.300 0.260 0.000 1.093 253 M CB -0.336 32.402 32.600 0.230 0.000 1.345 253 M HN 0.307 nan 8.290 nan 0.000 0.403 254 Y N 0.911 121.313 120.300 0.170 0.000 2.114 254 Y HA -0.232 4.323 4.550 0.009 0.000 0.284 254 Y C 1.890 177.884 175.900 0.157 0.000 1.143 254 Y CA 2.182 60.447 58.100 0.276 0.000 1.135 254 Y CB -0.390 38.136 38.460 0.111 0.000 0.980 254 Y HN 0.222 nan 8.280 nan 0.000 0.499 255 I N -0.400 120.370 120.570 0.333 0.000 2.208 255 I HA -0.351 3.825 4.170 0.010 0.000 0.245 255 I C 2.514 178.619 176.117 -0.020 0.000 1.097 255 I CA 1.234 62.560 61.300 0.044 0.000 1.363 255 I CB -0.599 37.302 38.000 -0.166 0.000 1.051 255 I HN 0.301 nan 8.210 nan 0.000 0.413 256 L N 0.447 121.823 121.223 0.255 0.000 2.043 256 L HA -0.264 4.082 4.340 0.010 0.000 0.212 256 L C 2.512 179.502 176.870 0.199 0.000 1.075 256 L CA 1.831 56.900 54.840 0.381 0.000 0.752 256 L CB -0.388 41.938 42.059 0.445 0.000 0.891 256 L HN 0.339 nan 8.230 nan 0.000 0.432 257 L N -1.140 120.048 121.223 -0.059 0.000 2.376 257 L HA -0.177 4.168 4.340 0.010 0.000 0.219 257 L C 2.217 178.678 176.870 -0.682 0.000 1.133 257 L CA 0.832 55.441 54.840 -0.385 0.000 0.816 257 L CB -0.141 41.539 42.059 -0.632 0.000 0.933 257 L HN 0.590 nan 8.230 nan 0.000 0.449 258 C N -4.659 114.253 119.300 -0.647 0.000 4.272 258 C HA 0.580 5.046 4.460 0.010 0.000 0.504 258 C C 1.540 176.253 174.990 -0.462 0.000 1.555 258 C CA 0.128 58.709 59.018 -0.729 0.000 2.276 258 C CB 0.617 27.642 27.740 -1.192 0.000 3.414 258 C HN 0.535 nan 8.230 nan 0.000 0.636 259 G N 0.714 109.283 108.800 -0.384 0.000 2.159 259 G HA2 -0.064 3.902 3.960 0.010 0.000 0.227 259 G HA3 -0.064 3.902 3.960 0.010 0.000 0.227 259 G C -0.349 174.451 174.900 -0.167 0.000 0.986 259 G CA 0.817 45.767 45.100 -0.250 0.000 0.651 259 G HN 1.692 nan 8.290 nan 0.000 0.523 260 Y N -2.201 118.085 120.300 -0.024 0.000 2.625 260 Y HA 0.844 5.399 4.550 0.009 0.000 0.338 260 Y C -2.949 173.055 175.900 0.175 0.000 1.123 260 Y CA -3.138 54.950 58.100 -0.020 0.000 1.046 260 Y CB 0.476 38.880 38.460 -0.094 0.000 1.299 260 Y HN 0.067 nan 8.280 nan 0.000 0.464 261 P HA 0.297 nan 4.420 nan 0.000 0.278 261 P C -2.270 175.006 177.300 -0.039 0.000 1.266 261 P CA -1.915 61.280 63.100 0.159 0.000 0.807 261 P CB 1.187 32.982 31.700 0.159 0.000 1.094 262 P HA 0.004 nan 4.420 nan 0.000 0.220 262 P C -0.262 176.445 177.300 -0.988 0.000 1.152 262 P CA 1.276 63.512 63.100 -1.440 0.000 0.812 262 P CB 0.145 30.601 31.700 -2.073 0.000 0.792 263 F N 0.351 120.203 119.950 -0.163 0.000 2.495 263 F HA 0.492 5.025 4.527 0.009 0.000 0.327 263 F C 0.308 176.138 175.800 0.049 0.000 1.103 263 F CA -1.133 56.802 58.000 -0.107 0.000 0.949 263 F CB 1.319 40.284 39.000 -0.059 0.000 1.142 263 F HN -0.088 nan 8.300 nan 0.000 0.457 264 Y N -1.120 119.262 120.300 0.137 0.000 2.689 264 Y HA 0.523 5.079 4.550 0.010 0.000 0.333 264 Y C 0.587 176.527 175.900 0.068 0.000 1.190 264 Y CA -0.941 57.213 58.100 0.090 0.000 1.063 264 Y CB 0.681 39.178 38.460 0.062 0.000 1.294 264 Y HN 0.469 nan 8.280 nan 0.000 0.466 265 S N 1.076 116.925 115.700 0.250 0.000 2.326 265 S HA 0.158 4.633 4.470 0.010 0.000 0.211 265 S C 0.041 174.716 174.600 0.124 0.000 1.031 265 S CA 1.594 59.877 58.200 0.138 0.000 0.985 265 S CB -0.899 62.369 63.200 0.115 0.000 0.961 265 S HN 0.970 nan 8.310 nan 0.000 0.436 272 S N -0.092 115.611 115.700 0.005 0.000 2.365 272 S HA 0.085 4.560 4.470 0.010 0.000 0.126 272 S C -1.324 173.272 174.600 -0.005 0.000 0.626 272 S CA 1.469 59.675 58.200 0.009 0.000 1.493 272 S CB -0.235 62.976 63.200 0.018 0.000 0.946 272 S HN 0.662 nan 8.310 nan 0.000 0.277 273 P HA 0.149 nan 4.420 nan 0.000 0.221 273 P C 1.528 178.815 177.300 -0.023 0.000 1.150 273 P CA 1.534 64.623 63.100 -0.018 0.000 0.800 273 P CB -0.662 31.029 31.700 -0.015 0.000 0.787 274 G N -0.047 108.743 108.800 -0.016 0.000 2.394 274 G HA2 -0.185 3.781 3.960 0.010 0.000 0.215 274 G HA3 -0.185 3.781 3.960 0.010 0.000 0.215 274 G C 1.645 176.533 174.900 -0.020 0.000 1.165 274 G CA 0.552 45.641 45.100 -0.019 0.000 0.784 274 G HN 0.149 nan 8.290 nan 0.000 0.535 275 M N 0.154 119.747 119.600 -0.013 0.000 2.082 275 M HA -0.095 4.391 4.480 0.010 0.000 0.258 275 M C 2.630 178.902 176.300 -0.047 0.000 1.069 275 M CA 1.579 56.877 55.300 -0.004 0.000 1.102 275 M CB -0.183 32.430 32.600 0.022 0.000 1.336 275 M HN 0.142 nan 8.290 nan 0.000 0.404 276 K N -0.976 119.389 120.400 -0.060 0.000 2.032 276 K HA -0.151 4.175 4.320 0.010 0.000 0.209 276 K C 1.814 178.349 176.600 -0.109 0.000 1.048 276 K CA 2.019 58.246 56.287 -0.099 0.000 0.927 276 K CB -0.415 32.037 32.500 -0.081 0.000 0.712 276 K HN 0.413 nan 8.250 nan 0.000 0.441 277 T N 0.904 115.416 114.554 -0.070 0.000 2.622 277 T HA -0.149 4.207 4.350 0.010 0.000 0.266 277 T C 1.840 176.508 174.700 -0.054 0.000 1.047 277 T CA 1.296 63.361 62.100 -0.059 0.000 1.159 277 T CB -0.204 68.642 68.868 -0.036 0.000 0.863 277 T HN 0.258 nan 8.240 nan 0.000 0.422 278 R N 0.204 120.690 120.500 -0.023 0.000 2.133 278 R HA -0.117 4.229 4.340 0.010 0.000 0.247 278 R C 2.360 178.591 176.300 -0.115 0.000 1.151 278 R CA 1.494 57.618 56.100 0.041 0.000 0.971 278 R CB -0.627 29.752 30.300 0.131 0.000 0.866 278 R HN 0.421 nan 8.270 nan 0.000 0.447 279 I N -0.293 120.043 120.570 -0.391 0.000 2.202 279 I HA -0.244 3.932 4.170 0.010 0.000 0.242 279 I C 2.557 178.439 176.117 -0.392 0.000 1.091 279 I CA 1.202 62.040 61.300 -0.770 0.000 1.368 279 I CB -0.135 37.484 38.000 -0.636 0.000 1.058 279 I HN 0.018 nan 8.210 nan 0.000 0.410 280 R N 0.302 120.653 120.500 -0.248 0.000 2.073 280 R HA -0.108 4.237 4.340 0.010 0.000 0.234 280 R C 2.203 178.453 176.300 -0.084 0.000 1.134 280 R CA 1.542 57.539 56.100 -0.171 0.000 0.952 280 R CB -0.102 30.119 30.300 -0.130 0.000 0.850 280 R HN 0.208 nan 8.270 nan 0.000 0.433 281 M N -1.218 118.360 119.600 -0.036 0.000 2.492 281 M HA 0.187 4.673 4.480 0.010 0.000 0.262 281 M C 0.882 177.249 176.300 0.112 0.000 1.090 281 M CA 1.198 56.514 55.300 0.027 0.000 1.110 281 M CB -0.114 32.504 32.600 0.030 0.000 1.407 281 M HN 0.422 nan 8.290 nan 0.000 0.470 282 G N 2.229 111.140 108.800 0.184 0.000 2.248 282 G HA2 -0.249 3.717 3.960 0.010 0.000 0.263 282 G HA3 -0.249 3.717 3.960 0.010 0.000 0.263 282 G C -0.124 175.096 174.900 0.533 0.000 1.082 282 G CA 0.081 45.433 45.100 0.419 0.000 0.863 282 G HN 0.557 nan 8.290 nan 0.000 0.495 283 Q N -0.112 120.004 119.800 0.526 0.000 2.465 283 Q HA 0.638 4.984 4.340 0.010 0.000 0.237 283 Q C -0.092 176.068 176.000 0.267 0.000 1.051 283 Q CA -1.015 54.958 55.803 0.282 0.000 0.874 283 Q CB 0.345 29.178 28.738 0.159 0.000 1.207 283 Q HN 0.831 nan 8.270 nan 0.000 0.508 284 Y N 0.311 120.498 120.300 -0.189 0.000 2.705 284 Y HA 0.664 5.219 4.550 0.008 0.000 0.332 284 Y C -1.251 174.370 175.900 -0.465 0.000 1.221 284 Y CA -1.315 56.510 58.100 -0.458 0.000 1.059 284 Y CB 1.145 39.058 38.460 -0.911 0.000 1.298 284 Y HN 0.236 nan 8.280 nan 0.000 0.459 285 E N 0.469 120.382 120.200 -0.478 0.000 2.410 285 E HA 0.409 4.764 4.350 0.010 0.000 0.269 285 E C -1.824 174.322 176.600 -0.757 0.000 0.937 285 E CA -0.838 55.237 56.400 -0.541 0.000 0.793 285 E CB 2.627 32.195 29.700 -0.220 0.000 1.314 285 E HN 0.662 nan 8.360 nan 0.000 0.447 286 F N 1.760 121.480 119.950 -0.384 0.000 2.434 286 F HA 0.241 4.774 4.527 0.009 0.000 0.316 286 F C -1.892 173.796 175.800 -0.187 0.000 1.222 286 F CA -1.777 55.776 58.000 -0.744 0.000 1.207 286 F CB 0.652 39.135 39.000 -0.862 0.000 1.466 286 F HN -0.092 nan 8.300 nan 0.000 0.545 287 P HA -0.028 nan 4.420 nan 0.000 0.264 287 P C -0.269 177.240 177.300 0.349 0.000 1.193 287 P CA 0.078 63.326 63.100 0.247 0.000 0.763 287 P CB 0.675 32.519 31.700 0.240 0.000 0.810 288 N N 4.376 123.200 118.700 0.207 0.000 2.453 288 N HA 0.059 4.805 4.740 0.010 0.000 0.253 288 N C -1.376 174.183 175.510 0.082 0.000 1.252 288 N CA -0.910 52.224 53.050 0.141 0.000 0.917 288 N CB -0.159 38.385 38.487 0.096 0.000 1.117 288 N HN 0.343 nan 8.380 nan 0.000 0.442 289 P HA -0.004 nan 4.420 nan 0.000 0.220 289 P C 0.659 177.834 177.300 -0.209 0.000 1.152 289 P CA 1.037 64.081 63.100 -0.093 0.000 0.812 289 P CB 0.404 31.998 31.700 -0.177 0.000 0.792 290 E N -0.721 119.279 120.200 -0.334 0.000 2.085 290 E HA -0.176 4.179 4.350 0.010 0.000 0.194 290 E C 1.330 177.756 176.600 -0.289 0.000 0.994 290 E CA 1.336 57.453 56.400 -0.472 0.000 0.801 290 E CB -0.934 28.513 29.700 -0.422 0.000 0.743 290 E HN 0.427 nan 8.360 nan 0.000 0.453 291 W N 0.549 121.834 121.300 -0.025 0.000 3.256 291 W HA 0.264 4.930 4.660 0.010 0.000 0.269 291 W C 2.023 178.530 176.519 -0.019 0.000 1.310 291 W CA 0.035 57.365 57.345 -0.025 0.000 1.673 291 W CB -0.292 29.173 29.460 0.008 0.000 1.115 291 W HN -0.095 nan 8.180 nan 0.000 0.686 292 S N 1.230 117.033 115.700 0.173 0.000 2.412 292 S HA -0.316 4.160 4.470 0.010 0.000 0.246 292 S C 1.363 176.012 174.600 0.081 0.000 1.073 292 S CA 2.215 60.482 58.200 0.113 0.000 1.186 292 S CB -0.433 62.825 63.200 0.098 0.000 1.084 292 S HN 0.448 nan 8.310 nan 0.000 0.434 293 E N 0.221 120.461 120.200 0.067 0.000 2.502 293 E HA 0.096 4.452 4.350 0.010 0.000 0.194 293 E C -0.490 176.119 176.600 0.015 0.000 1.062 293 E CA -0.141 56.280 56.400 0.034 0.000 0.867 293 E CB 0.258 29.973 29.700 0.025 0.000 0.888 293 E HN 0.176 nan 8.360 nan 0.000 0.510 294 V N 2.673 122.603 119.914 0.026 0.000 2.432 294 V HA 0.008 4.134 4.120 0.010 0.000 0.271 294 V C 0.617 176.695 176.094 -0.028 0.000 1.046 294 V CA -0.475 61.824 62.300 -0.002 0.000 0.945 294 V CB 1.024 32.863 31.823 0.026 0.000 0.992 294 V HN 0.231 nan 8.190 nan 0.000 0.471 295 S N 3.574 119.242 115.700 -0.053 0.000 2.563 295 S HA -0.018 4.458 4.470 0.010 0.000 0.269 295 S C 1.123 175.645 174.600 -0.130 0.000 1.364 295 S CA 0.471 58.629 58.200 -0.069 0.000 1.010 295 S CB 0.683 63.855 63.200 -0.047 0.000 0.877 295 S HN 0.803 nan 8.310 nan 0.000 0.549 296 E N 0.740 120.876 120.200 -0.108 0.000 2.208 296 E HA -0.127 4.229 4.350 0.010 0.000 0.193 296 E C 1.964 178.483 176.600 -0.135 0.000 0.988 296 E CA 1.708 58.028 56.400 -0.133 0.000 0.828 296 E CB -0.369 29.281 29.700 -0.083 0.000 0.763 296 E HN 0.913 nan 8.360 nan 0.000 0.478 297 E N -0.649 119.492 120.200 -0.099 0.000 2.150 297 E HA -0.122 4.234 4.350 0.010 0.000 0.193 297 E C 1.940 178.425 176.600 -0.191 0.000 0.985 297 E CA 1.234 57.595 56.400 -0.064 0.000 0.814 297 E CB -0.310 29.411 29.700 0.035 0.000 0.752 297 E HN 0.107 nan 8.360 nan 0.000 0.466 298 V N 2.050 121.764 119.914 -0.333 0.000 2.237 298 V HA -0.262 3.864 4.120 0.010 0.000 0.245 298 V C 2.325 178.173 176.094 -0.408 0.000 1.046 298 V CA 2.386 64.359 62.300 -0.546 0.000 1.007 298 V CB -0.487 30.946 31.823 -0.649 0.000 0.638 298 V HN 0.320 nan 8.190 nan 0.000 0.445 299 K N -0.591 119.546 120.400 -0.437 0.000 2.209 299 K HA -0.213 4.112 4.320 0.010 0.000 0.204 299 K C 2.035 178.468 176.600 -0.278 0.000 1.048 299 K CA 1.598 57.502 56.287 -0.638 0.000 0.940 299 K CB -0.345 31.393 32.500 -1.271 0.000 0.729 299 K HN 0.305 nan 8.250 nan 0.000 0.451 300 M N 1.479 120.954 119.600 -0.208 0.000 2.254 300 M HA -0.032 4.453 4.480 0.010 0.000 0.265 300 M C 1.934 178.191 176.300 -0.072 0.000 1.066 300 M CA 1.025 56.275 55.300 -0.084 0.000 1.123 300 M CB -0.257 32.312 32.600 -0.051 0.000 1.388 300 M HN 0.155 nan 8.290 nan 0.000 0.425 301 L N -0.195 120.924 121.223 -0.174 0.000 2.017 301 L HA -0.102 4.243 4.340 0.010 0.000 0.208 301 L C 2.051 178.871 176.870 -0.082 0.000 1.073 301 L CA 1.861 56.561 54.840 -0.233 0.000 0.745 301 L CB -0.635 41.104 42.059 -0.534 0.000 0.894 301 L HN 0.361 nan 8.230 nan 0.000 0.432 302 I N -0.544 119.996 120.570 -0.049 0.000 2.179 302 I HA -0.290 3.886 4.170 0.010 0.000 0.242 302 I C 2.703 178.884 176.117 0.106 0.000 1.088 302 I CA 1.338 62.678 61.300 0.068 0.000 1.357 302 I CB -0.361 37.765 38.000 0.210 0.000 1.051 302 I HN 0.246 nan 8.210 nan 0.000 0.409 303 R N 0.697 121.304 120.500 0.178 0.000 2.117 303 R HA -0.207 4.139 4.340 0.010 0.000 0.243 303 R C 1.967 178.337 176.300 0.116 0.000 1.143 303 R CA 2.078 58.302 56.100 0.207 0.000 0.968 303 R CB -0.601 29.808 30.300 0.182 0.000 0.863 303 R HN 0.481 nan 8.270 nan 0.000 0.444 304 N N 0.212 118.956 118.700 0.073 0.000 2.244 304 N HA -0.095 4.650 4.740 0.010 0.000 0.183 304 N C 1.605 177.156 175.510 0.068 0.000 1.016 304 N CA 0.788 53.881 53.050 0.071 0.000 0.866 304 N CB 0.009 38.535 38.487 0.065 0.000 0.980 304 N HN 0.138 nan 8.380 nan 0.000 0.430 305 L N 0.064 121.309 121.223 0.037 0.000 2.095 305 L HA 0.026 4.372 4.340 0.010 0.000 0.204 305 L C 1.246 178.066 176.870 -0.084 0.000 1.080 305 L CA 0.677 55.517 54.840 0.000 0.000 0.759 305 L CB -0.181 41.867 42.059 -0.020 0.000 0.914 305 L HN 0.177 nan 8.230 nan 0.000 0.439 306 L N 0.598 121.690 121.223 -0.218 0.000 2.682 306 L HA 0.029 4.375 4.340 0.010 0.000 0.240 306 L C 0.227 177.125 176.870 0.046 0.000 1.178 306 L CA -0.187 54.351 54.840 -0.504 0.000 0.970 306 L CB -0.624 40.998 42.059 -0.729 0.000 1.179 306 L HN 0.106 nan 8.230 nan 0.000 0.435 307 K N 0.675 121.193 120.400 0.198 0.000 2.447 307 K HA 0.005 4.330 4.320 0.010 0.000 0.281 307 K C 1.548 178.398 176.600 0.417 0.000 1.031 307 K CA 0.217 56.665 56.287 0.269 0.000 1.019 307 K CB 0.644 33.244 32.500 0.166 0.000 0.918 307 K HN 0.160 nan 8.250 nan 0.000 0.476 308 T N -1.505 113.245 114.554 0.328 0.000 2.881 308 T HA -0.158 4.197 4.350 0.010 0.000 0.270 308 T C 0.670 175.387 174.700 0.028 0.000 1.068 308 T CA 0.682 62.869 62.100 0.145 0.000 1.131 308 T CB 0.054 68.957 68.868 0.059 0.000 0.871 308 T HN 0.434 nan 8.240 nan 0.000 0.479 309 E N 3.173 123.408 120.200 0.058 0.000 2.044 309 E HA 0.267 4.622 4.350 0.010 0.000 0.282 309 E C -1.556 175.049 176.600 0.009 0.000 1.031 309 E CA -3.269 53.138 56.400 0.013 0.000 0.824 309 E CB 1.379 31.087 29.700 0.013 0.000 1.076 309 E HN 0.091 nan 8.360 nan 0.000 0.395 310 P HA -0.215 nan 4.420 nan 0.000 0.216 310 P C 0.928 178.175 177.300 -0.088 0.000 1.153 310 P CA 1.709 64.798 63.100 -0.018 0.000 0.858 310 P CB -0.156 31.540 31.700 -0.006 0.000 0.789 311 T N -3.905 110.546 114.554 -0.173 0.000 3.098 311 T HA -0.090 4.266 4.350 0.010 0.000 0.266 311 T C 1.866 176.493 174.700 -0.121 0.000 1.145 311 T CA 0.805 62.747 62.100 -0.263 0.000 1.092 311 T CB -0.635 68.049 68.868 -0.307 0.000 0.908 311 T HN 0.206 nan 8.240 nan 0.000 0.526 312 Q N -0.282 119.491 119.800 -0.046 0.000 2.396 312 Q HA 0.253 4.599 4.340 0.010 0.000 0.209 312 Q C 1.041 177.061 176.000 0.032 0.000 0.906 312 Q CA -0.246 55.557 55.803 0.001 0.000 0.927 312 Q CB 0.403 29.157 28.738 0.025 0.000 1.069 312 Q HN 0.462 nan 8.270 nan 0.000 0.523 313 R N 1.143 121.670 120.500 0.044 0.000 2.641 313 R HA 0.133 4.479 4.340 0.010 0.000 0.269 313 R C 0.306 176.650 176.300 0.073 0.000 1.074 313 R CA -0.098 56.051 56.100 0.082 0.000 1.133 313 R CB 0.540 30.907 30.300 0.110 0.000 1.029 313 R HN 0.144 nan 8.270 nan 0.000 0.488 314 M N 1.011 120.666 119.600 0.093 0.000 2.241 314 M HA 0.227 4.713 4.480 0.010 0.000 0.335 314 M C -0.125 176.246 176.300 0.118 0.000 1.122 314 M CA -0.284 55.080 55.300 0.108 0.000 1.164 314 M CB 1.306 33.990 32.600 0.140 0.000 1.459 314 M HN 0.620 nan 8.290 nan 0.000 0.461 315 T N 0.222 114.850 114.554 0.124 0.000 2.874 315 T HA 0.305 4.661 4.350 0.010 0.000 0.281 315 T C 1.521 176.322 174.700 0.168 0.000 0.994 315 T CA -0.946 61.237 62.100 0.138 0.000 1.015 315 T CB 0.622 69.564 68.868 0.123 0.000 1.028 315 T HN 0.663 nan 8.240 nan 0.000 0.523 316 I N -0.016 120.645 120.570 0.151 0.000 2.208 316 I HA -0.138 4.037 4.170 0.010 0.000 0.245 316 I C 2.175 178.420 176.117 0.212 0.000 1.097 316 I CA 1.470 62.855 61.300 0.143 0.000 1.363 316 I CB -3.027 34.988 38.000 0.024 0.000 1.051 316 I HN 0.695 nan 8.210 nan 0.000 0.413 317 T N 1.535 116.189 114.554 0.166 0.000 2.635 317 T HA -0.213 4.143 4.350 0.010 0.000 0.267 317 T C 1.805 176.599 174.700 0.157 0.000 1.040 317 T CA 2.073 64.261 62.100 0.146 0.000 1.156 317 T CB -0.390 68.548 68.868 0.116 0.000 0.863 317 T HN 0.498 nan 8.240 nan 0.000 0.430 318 E N 0.308 120.605 120.200 0.162 0.000 2.038 318 E HA -0.129 4.227 4.350 0.010 0.000 0.195 318 E C 1.901 178.632 176.600 0.218 0.000 1.000 318 E CA 1.251 57.750 56.400 0.165 0.000 0.803 318 E CB -0.369 29.422 29.700 0.151 0.000 0.750 318 E HN 0.508 nan 8.360 nan 0.000 0.448 319 F N 1.042 121.049 119.950 0.094 0.000 2.120 319 F HA -0.246 4.286 4.527 0.009 0.000 0.300 319 F C 2.135 178.012 175.800 0.128 0.000 1.095 319 F CA 1.385 59.443 58.000 0.096 0.000 1.249 319 F CB 0.037 39.072 39.000 0.058 0.000 0.995 319 F HN -0.023 nan 8.300 nan 0.000 0.480 320 M N -0.136 119.600 119.600 0.227 0.000 2.419 320 M HA -0.097 4.389 4.480 0.010 0.000 0.264 320 M C 1.245 177.570 176.300 0.042 0.000 1.082 320 M CA 0.855 56.220 55.300 0.109 0.000 1.119 320 M CB -0.959 31.749 32.600 0.181 0.000 1.398 320 M HN 0.190 nan 8.290 nan 0.000 0.453 321 N N -0.064 118.678 118.700 0.071 0.000 2.461 321 N HA -0.056 4.689 4.740 0.010 0.000 0.188 321 N C 0.318 175.845 175.510 0.029 0.000 1.134 321 N CA 0.234 53.312 53.050 0.045 0.000 0.878 321 N CB -0.061 38.458 38.487 0.054 0.000 0.972 321 N HN 0.378 nan 8.380 nan 0.000 0.456 322 H N 1.306 120.335 119.070 -0.070 0.000 2.683 322 H HA 0.096 4.657 4.556 0.009 0.000 0.339 322 H C -1.585 173.723 175.328 -0.032 0.000 1.081 322 H CA -1.256 54.757 56.048 -0.059 0.000 1.432 322 H CB 1.897 31.591 29.762 -0.113 0.000 1.462 322 H HN -0.090 nan 8.280 nan 0.000 0.557 323 P HA -0.132 nan 4.420 nan 0.000 0.219 323 P C 1.221 178.573 177.300 0.086 0.000 1.146 323 P CA 1.089 64.128 63.100 -0.102 0.000 0.808 323 P CB -0.096 31.499 31.700 -0.175 0.000 0.779 324 W N -0.364 120.998 121.300 0.104 0.000 2.584 324 W HA -0.035 4.631 4.660 0.010 0.000 0.264 324 W C 1.514 178.019 176.519 -0.024 0.000 1.264 324 W CA 0.781 58.165 57.345 0.066 0.000 1.306 324 W CB -0.127 29.401 29.460 0.113 0.000 1.110 324 W HN -0.223 nan 8.180 nan 0.000 0.606 325 I N 0.032 120.653 120.570 0.085 0.000 2.339 325 I HA -0.210 3.966 4.170 0.010 0.000 0.245 325 I C 2.266 178.305 176.117 -0.131 0.000 1.096 325 I CA 1.282 62.502 61.300 -0.134 0.000 1.408 325 I CB -1.367 36.484 38.000 -0.249 0.000 1.092 325 I HN 0.043 nan 8.210 nan 0.000 0.423 326 M N 0.259 119.816 119.600 -0.072 0.000 2.175 326 M HA -0.145 4.341 4.480 0.010 0.000 0.264 326 M C 0.820 177.073 176.300 -0.079 0.000 1.063 326 M CA 1.385 56.649 55.300 -0.060 0.000 1.119 326 M CB -0.237 32.340 32.600 -0.039 0.000 1.377 326 M HN 0.247 nan 8.290 nan 0.000 0.415 327 Q N -0.548 119.196 119.800 -0.094 0.000 2.268 327 Q HA 0.222 4.567 4.340 0.010 0.000 0.289 327 Q C 1.124 177.026 176.000 -0.165 0.000 0.893 327 Q CA -0.028 55.714 55.803 -0.101 0.000 1.057 327 Q CB 0.355 29.051 28.738 -0.070 0.000 1.173 327 Q HN 0.265 nan 8.270 nan 0.000 0.449 328 S N 1.436 117.001 115.700 -0.226 0.000 2.372 328 S HA -0.215 4.260 4.470 0.010 0.000 0.227 328 S C 2.177 176.632 174.600 -0.242 0.000 1.044 328 S CA 2.363 60.363 58.200 -0.333 0.000 1.050 328 S CB -0.276 62.737 63.200 -0.311 0.000 0.901 328 S HN 0.788 nan 8.310 nan 0.000 0.447 329 T N 0.953 115.411 114.554 -0.160 0.000 2.822 329 T HA -0.183 4.173 4.350 0.010 0.000 0.270 329 T C 1.406 176.042 174.700 -0.106 0.000 1.064 329 T CA 1.763 63.792 62.100 -0.118 0.000 1.131 329 T CB -0.400 68.419 68.868 -0.081 0.000 0.858 329 T HN 0.650 nan 8.240 nan 0.000 0.483 330 K N 1.520 121.856 120.400 -0.107 0.000 2.358 330 K HA 0.265 4.591 4.320 0.010 0.000 0.200 330 K C 0.715 177.271 176.600 -0.074 0.000 1.030 330 K CA -0.123 56.118 56.287 -0.076 0.000 1.097 330 K CB 0.301 32.767 32.500 -0.056 0.000 0.862 330 K HN 0.426 nan 8.250 nan 0.000 0.534 331 V N 1.386 121.225 119.914 -0.124 0.000 2.740 331 V HA 0.258 4.384 4.120 0.010 0.000 0.303 331 V C -2.287 173.770 176.094 -0.062 0.000 1.054 331 V CA -1.740 60.505 62.300 -0.091 0.000 1.106 331 V CB 0.298 31.978 31.823 -0.239 0.000 0.957 331 V HN 0.117 nan 8.190 nan 0.000 0.486 332 P HA 0.069 nan 4.420 nan 0.000 0.271 332 P C -0.445 176.828 177.300 -0.045 0.000 1.238 332 P CA 0.101 63.189 63.100 -0.019 0.000 0.794 332 P CB 0.367 32.071 31.700 0.007 0.000 0.959 333 Q N -0.893 118.875 119.800 -0.053 0.000 2.268 333 Q HA 0.090 4.436 4.340 0.010 0.000 0.289 333 Q C 0.429 176.385 176.000 -0.074 0.000 0.893 333 Q CA -0.132 55.625 55.803 -0.077 0.000 1.057 333 Q CB -0.135 28.560 28.738 -0.072 0.000 1.173 333 Q HN 0.479 nan 8.270 nan 0.000 0.449 334 T N 2.069 116.590 114.554 -0.056 0.000 2.866 334 T HA 0.067 4.422 4.350 0.010 0.000 0.293 334 T C -2.273 172.376 174.700 -0.086 0.000 1.005 334 T CA -1.122 60.946 62.100 -0.054 0.000 1.162 334 T CB 0.457 69.307 68.868 -0.030 0.000 0.968 334 T HN 0.062 nan 8.240 nan 0.000 0.530 335 P HA 0.284 nan 4.420 nan 0.000 0.276 335 P C -0.353 176.877 177.300 -0.117 0.000 1.243 335 P CA -0.348 62.691 63.100 -0.101 0.000 0.768 335 P CB 0.671 32.314 31.700 -0.095 0.000 0.856 336 L N 3.380 124.548 121.223 -0.093 0.000 2.416 336 L HA 0.344 4.690 4.340 0.010 0.000 0.263 336 L C 1.933 178.777 176.870 -0.043 0.000 1.065 336 L CA -0.891 53.919 54.840 -0.050 0.000 0.798 336 L CB 0.597 42.646 42.059 -0.017 0.000 1.267 336 L HN 0.477 nan 8.230 nan 0.000 0.467 337 H N -0.695 118.345 119.070 -0.050 0.000 2.622 337 H HA 0.033 4.594 4.556 0.010 0.000 0.269 337 H C 1.329 176.652 175.328 -0.008 0.000 0.977 337 H CA 0.407 56.441 56.048 -0.025 0.000 1.179 337 H CB 0.619 30.354 29.762 -0.044 0.000 1.458 337 H HN 0.751 nan 8.280 nan 0.000 0.531 338 T N 0.418 115.044 114.554 0.119 0.000 2.565 338 T HA -0.260 4.095 4.350 0.010 0.000 0.265 338 T C 2.270 176.981 174.700 0.018 0.000 1.082 338 T CA 2.037 64.168 62.100 0.052 0.000 1.173 338 T CB -0.393 68.557 68.868 0.137 0.000 0.864 338 T HN 0.259 nan 8.240 nan 0.000 0.425 339 S N 0.586 116.301 115.700 0.025 0.000 2.353 339 S HA -0.187 4.289 4.470 0.010 0.000 0.222 339 S C 2.223 176.829 174.600 0.010 0.000 1.035 339 S CA 1.596 59.789 58.200 -0.012 0.000 1.025 339 S CB -0.382 62.815 63.200 -0.006 0.000 0.902 339 S HN 0.418 nan 8.310 nan 0.000 0.440 340 R N 0.242 120.761 120.500 0.031 0.000 2.096 340 R HA -0.106 4.240 4.340 0.010 0.000 0.240 340 R C 2.136 178.463 176.300 0.044 0.000 1.139 340 R CA 2.028 58.151 56.100 0.039 0.000 0.952 340 R CB -0.695 29.637 30.300 0.053 0.000 0.854 340 R HN 0.418 nan 8.270 nan 0.000 0.436 341 V N 1.270 121.221 119.914 0.062 0.000 2.358 341 V HA -0.222 3.903 4.120 0.010 0.000 0.246 341 V C 2.405 178.514 176.094 0.025 0.000 1.047 341 V CA 1.512 63.852 62.300 0.067 0.000 1.035 341 V CB -0.314 31.584 31.823 0.126 0.000 0.658 341 V HN 0.332 nan 8.190 nan 0.000 0.452 342 L N -0.331 120.886 121.223 -0.009 0.000 2.093 342 L HA -0.174 4.172 4.340 0.010 0.000 0.208 342 L C 2.575 179.436 176.870 -0.014 0.000 1.085 342 L CA 1.688 56.505 54.840 -0.038 0.000 0.755 342 L CB -0.530 41.490 42.059 -0.065 0.000 0.904 342 L HN 0.293 nan 8.230 nan 0.000 0.435 343 K N 0.835 121.233 120.400 -0.003 0.000 2.057 343 K HA -0.205 4.121 4.320 0.010 0.000 0.207 343 K C 1.249 177.851 176.600 0.004 0.000 1.049 343 K CA 1.319 57.607 56.287 0.003 0.000 0.931 343 K CB 0.026 32.529 32.500 0.005 0.000 0.714 343 K HN 0.182 nan 8.250 nan 0.000 0.440 344 E N 1.821 122.024 120.200 0.006 0.000 2.413 344 E HA -0.078 4.278 4.350 0.010 0.000 0.204 344 E C -0.646 175.950 176.600 -0.007 0.000 1.275 344 E CA -0.012 56.390 56.400 0.003 0.000 1.090 344 E CB -0.345 29.361 29.700 0.009 0.000 1.145 344 E HN 0.247 nan 8.360 nan 0.000 0.472 345 D N 0.000 120.396 120.400 -0.006 0.000 6.856 345 D HA 0.000 4.646 4.640 0.010 0.000 0.175 345 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 345 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683