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 3hdt_1_B DATA FIRST_RESID 9 DATA SEQUENCE NKNLIITIER EYGSGGRIVG KKLAEELGIH FYDDDILKLA SEKXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPENL FKFQSEVXRE DATA SEQUENCE LAESEPCIFV GRAAGYVLDQ DEDIERLIRI FVYTDKVKKV QRVXEVDCID DATA SEQUENCE EERAKRRIKK IEKERKEYYK YFTGSEWHSX KNYDLPINTT KLTLEETAEL DATA SEQUENCE IKAYIRLKGF 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.485 175.510 -0.041 0.000 1.280 9 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 9 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 10 K N 0.621 120.998 120.400 -0.037 0.000 2.446 10 K HA 0.265 4.586 4.320 0.001 0.000 0.203 10 K C 0.368 176.924 176.600 -0.073 0.000 1.027 10 K CA -0.148 56.104 56.287 -0.059 0.000 1.166 10 K CB -0.621 31.863 32.500 -0.026 0.000 0.869 10 K HN 0.731 nan 8.250 nan 0.000 0.504 11 N N 1.019 119.687 118.700 -0.053 0.000 2.458 11 N HA 0.073 4.814 4.740 0.001 0.000 0.258 11 N C -0.434 175.038 175.510 -0.064 0.000 1.219 11 N CA -0.264 52.767 53.050 -0.031 0.000 0.902 11 N CB 1.139 39.629 38.487 0.004 0.000 1.076 11 N HN 0.344 nan 8.380 nan 0.000 0.455 12 L N 3.732 124.935 121.223 -0.034 0.000 2.313 12 L HA 0.369 4.710 4.340 0.001 0.000 0.282 12 L C -0.802 176.086 176.870 0.029 0.000 1.092 12 L CA -0.038 54.779 54.840 -0.038 0.000 0.831 12 L CB 0.164 42.244 42.059 0.035 0.000 1.159 12 L HN 0.349 nan 8.230 nan 0.000 0.442 13 I N 6.593 127.187 120.570 0.039 0.000 2.406 13 I HA 0.427 4.598 4.170 0.001 0.000 0.290 13 I C -0.529 175.694 176.117 0.176 0.000 0.999 13 I CA -0.157 61.224 61.300 0.135 0.000 1.124 13 I CB 1.563 39.672 38.000 0.180 0.000 1.289 13 I HN 0.381 nan 8.210 nan 0.000 0.441 14 I N 5.053 125.742 120.570 0.199 0.000 2.441 14 I HA 0.456 4.627 4.170 0.001 0.000 0.295 14 I C 0.080 176.358 176.117 0.269 0.000 0.994 14 I CA -0.467 60.961 61.300 0.212 0.000 1.144 14 I CB 1.885 39.988 38.000 0.172 0.000 1.314 14 I HN 0.564 nan 8.210 nan 0.000 0.445 15 T N 4.486 119.201 114.554 0.269 0.000 2.812 15 T HA 0.756 5.106 4.350 0.001 0.000 0.282 15 T C -0.569 174.274 174.700 0.239 0.000 0.990 15 T CA -0.608 61.670 62.100 0.298 0.000 0.960 15 T CB 1.489 70.536 68.868 0.298 0.000 0.948 15 T HN 0.347 nan 8.240 nan 0.000 0.438 16 I N 2.601 123.293 120.570 0.203 0.000 2.389 16 I HA 0.462 4.633 4.170 0.001 0.000 0.288 16 I C 0.084 176.266 176.117 0.110 0.000 0.999 16 I CA -0.762 60.611 61.300 0.122 0.000 1.129 16 I CB 1.827 39.877 38.000 0.083 0.000 1.288 16 I HN 0.681 nan 8.210 nan 0.000 0.444 17 E N 6.391 126.608 120.200 0.029 0.000 2.263 17 E HA 0.705 5.056 4.350 0.001 0.000 0.264 17 E C -0.889 175.344 176.600 -0.611 0.000 0.923 17 E CA -1.014 55.377 56.400 -0.014 0.000 0.802 17 E CB 2.326 32.229 29.700 0.337 0.000 1.228 17 E HN 0.431 nan 8.360 nan 0.000 0.417 18 R N 0.825 121.006 120.500 -0.532 0.000 2.709 18 R HA 0.273 4.614 4.340 0.001 0.000 0.270 18 R C -1.214 175.032 176.300 -0.091 0.000 1.038 18 R CA -0.728 54.922 56.100 -0.750 0.000 0.872 18 R CB 0.264 30.374 30.300 -0.317 0.000 1.259 18 R HN 0.506 nan 8.270 nan 0.000 0.473 19 E N 1.011 121.197 120.200 -0.024 0.000 2.398 19 E HA 0.012 4.362 4.350 0.001 0.000 0.263 19 E C -0.801 175.987 176.600 0.313 0.000 1.046 19 E CA -0.190 56.456 56.400 0.411 0.000 0.908 19 E CB 0.384 30.305 29.700 0.369 0.000 0.963 19 E HN 0.398 nan 8.360 nan 0.000 0.431 20 Y N 1.105 121.546 120.300 0.236 0.000 2.544 20 Y HA 0.180 4.730 4.550 0.001 0.000 0.330 20 Y C 1.176 177.137 175.900 0.100 0.000 1.136 20 Y CA 1.498 59.675 58.100 0.128 0.000 1.417 20 Y CB 0.362 38.881 38.460 0.098 0.000 1.229 20 Y HN 0.709 nan 8.280 nan 0.000 0.532 21 G N 2.743 111.355 108.800 -0.313 0.000 2.141 21 G HA2 -0.306 3.655 3.960 0.001 0.000 0.231 21 G HA3 -0.306 3.655 3.960 0.001 0.000 0.231 21 G C 0.806 175.651 174.900 -0.090 0.000 0.984 21 G CA 0.586 45.553 45.100 -0.222 0.000 0.660 21 G HN 1.134 nan 8.290 nan 0.000 0.525 22 S N -0.552 115.109 115.700 -0.066 0.000 2.517 22 S HA 0.443 4.914 4.470 0.001 0.000 0.214 22 S C 2.014 176.568 174.600 -0.078 0.000 0.991 22 S CA 1.214 59.383 58.200 -0.052 0.000 0.906 22 S CB 0.454 63.632 63.200 -0.038 0.000 0.789 22 S HN 2.271 nan 8.310 nan 0.000 0.513 23 G N 0.941 109.689 108.800 -0.086 0.000 2.221 23 G HA2 -0.188 3.773 3.960 0.001 0.000 0.265 23 G HA3 -0.188 3.773 3.960 0.001 0.000 0.265 23 G C 0.875 175.742 174.900 -0.054 0.000 1.041 23 G CA 0.264 45.321 45.100 -0.071 0.000 0.807 23 G HN 0.908 nan 8.290 nan 0.000 0.502 24 G N -0.126 108.642 108.800 -0.054 0.000 2.446 24 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 24 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 24 G C 1.590 176.511 174.900 0.035 0.000 1.168 24 G CA 1.531 46.607 45.100 -0.039 0.000 0.771 24 G HN 0.678 nan 8.290 nan 0.000 0.551 25 R N -0.408 120.133 120.500 0.068 0.000 2.096 25 R HA -0.100 4.240 4.340 0.001 0.000 0.240 25 R C 2.541 178.888 176.300 0.077 0.000 1.139 25 R CA 1.260 57.456 56.100 0.160 0.000 0.952 25 R CB -0.296 30.096 30.300 0.152 0.000 0.854 25 R HN 0.276 nan 8.270 nan 0.000 0.436 26 I N 0.353 120.920 120.570 -0.005 0.000 2.091 26 I HA -0.278 3.893 4.170 0.001 0.000 0.239 26 I C 2.378 178.458 176.117 -0.062 0.000 1.061 26 I CA 1.352 62.616 61.300 -0.059 0.000 1.317 26 I CB -1.137 36.827 38.000 -0.060 0.000 1.031 26 I HN 0.067 nan 8.210 nan 0.000 0.401 27 V N 1.143 121.039 119.914 -0.030 0.000 2.332 27 V HA -0.246 3.875 4.120 0.001 0.000 0.248 27 V C 2.651 178.756 176.094 0.019 0.000 1.055 27 V CA 2.025 64.314 62.300 -0.019 0.000 1.038 27 V CB -1.569 30.242 31.823 -0.020 0.000 0.651 27 V HN 0.570 nan 8.190 nan 0.000 0.450 28 G N -0.420 108.440 108.800 0.100 0.000 2.440 28 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 28 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 28 G C 1.684 176.635 174.900 0.085 0.000 1.154 28 G CA 0.925 46.192 45.100 0.278 0.000 0.767 28 G HN 0.483 nan 8.290 nan 0.000 0.552 29 K N 0.072 120.288 120.400 -0.305 0.000 2.062 29 K HA -0.015 4.305 4.320 0.001 0.000 0.205 29 K C 2.453 178.873 176.600 -0.300 0.000 1.051 29 K CA 1.201 57.099 56.287 -0.648 0.000 0.941 29 K CB -0.112 31.978 32.500 -0.684 0.000 0.719 29 K HN 0.144 nan 8.250 nan 0.000 0.440 30 K N 1.761 122.057 120.400 -0.174 0.000 2.001 30 K HA -0.130 4.191 4.320 0.001 0.000 0.214 30 K C 1.947 178.501 176.600 -0.076 0.000 1.050 30 K CA 1.307 57.527 56.287 -0.110 0.000 0.934 30 K CB -0.521 31.934 32.500 -0.074 0.000 0.718 30 K HN 0.033 nan 8.250 nan 0.000 0.443 31 L N -0.051 121.149 121.223 -0.038 0.000 1.997 31 L HA -0.294 4.046 4.340 0.001 0.000 0.216 31 L C 2.416 179.282 176.870 -0.007 0.000 1.074 31 L CA 1.678 56.517 54.840 -0.001 0.000 0.763 31 L CB -0.795 41.291 42.059 0.044 0.000 0.890 31 L HN 0.442 nan 8.230 nan 0.000 0.434 32 A N -0.098 122.716 122.820 -0.010 0.000 1.869 32 A HA -0.342 3.978 4.320 0.001 0.000 0.218 32 A C 2.333 179.868 177.584 -0.081 0.000 1.203 32 A CA 2.950 54.973 52.037 -0.022 0.000 0.638 32 A CB -1.184 17.801 19.000 -0.026 0.000 0.831 32 A HN 0.512 nan 8.150 nan 0.000 0.450 33 E N -0.562 119.566 120.200 -0.119 0.000 2.000 33 E HA -0.277 4.074 4.350 0.001 0.000 0.199 33 E C 1.860 178.417 176.600 -0.072 0.000 1.011 33 E CA 1.704 58.039 56.400 -0.107 0.000 0.836 33 E CB -1.097 28.534 29.700 -0.115 0.000 0.778 33 E HN 0.776 nan 8.360 nan 0.000 0.462 34 E N -0.627 119.538 120.200 -0.058 0.000 2.279 34 E HA -0.183 4.168 4.350 0.001 0.000 0.205 34 E C 1.895 178.481 176.600 -0.023 0.000 1.028 34 E CA 1.306 57.684 56.400 -0.036 0.000 0.830 34 E CB -0.183 29.501 29.700 -0.027 0.000 0.736 34 E HN 0.536 nan 8.360 nan 0.000 0.478 35 L N -1.631 119.579 121.223 -0.021 0.000 2.664 35 L HA 0.220 4.561 4.340 0.001 0.000 0.233 35 L C 1.126 177.985 176.870 -0.019 0.000 1.113 35 L CA 0.292 55.129 54.840 -0.006 0.000 0.896 35 L CB 0.661 42.730 42.059 0.017 0.000 1.163 35 L HN 0.274 nan 8.230 nan 0.000 0.497 36 G N 1.644 110.416 108.800 -0.046 0.000 2.225 36 G HA2 -0.244 3.717 3.960 0.001 0.000 0.264 36 G HA3 -0.244 3.717 3.960 0.001 0.000 0.264 36 G C -0.001 174.846 174.900 -0.087 0.000 1.060 36 G CA -0.024 45.034 45.100 -0.070 0.000 0.833 36 G HN 0.215 nan 8.290 nan 0.000 0.498 37 I N 0.552 121.072 120.570 -0.085 0.000 2.569 37 I HA 0.343 4.513 4.170 0.001 0.000 0.296 37 I C 0.740 176.792 176.117 -0.108 0.000 1.028 37 I CA -0.994 60.273 61.300 -0.055 0.000 1.082 37 I CB 1.433 39.437 38.000 0.007 0.000 1.264 37 I HN 0.072 nan 8.210 nan 0.000 0.429 38 H N 4.222 123.254 119.070 -0.062 0.000 2.836 38 H HA 0.130 4.687 4.556 0.001 0.000 0.368 38 H C -1.098 174.053 175.328 -0.296 0.000 1.164 38 H CA 0.790 56.726 56.048 -0.186 0.000 1.425 38 H CB 1.154 30.807 29.762 -0.181 0.000 1.414 38 H HN 0.388 nan 8.280 nan 0.000 0.614 39 F N 2.259 121.859 119.950 -0.584 0.000 2.557 39 F HA 0.307 4.834 4.527 0.001 0.000 0.316 39 F C -1.860 173.496 175.800 -0.741 0.000 1.141 39 F CA -0.693 56.994 58.000 -0.522 0.000 0.922 39 F CB 0.974 39.817 39.000 -0.263 0.000 1.194 39 F HN 0.310 nan 8.300 nan 0.000 0.443 40 Y N 4.978 124.755 120.300 -0.871 0.000 2.354 40 Y HA 0.336 4.886 4.550 0.001 0.000 0.330 40 Y C -0.514 175.075 175.900 -0.519 0.000 1.011 40 Y CA -1.209 56.588 58.100 -0.505 0.000 1.099 40 Y CB 1.279 39.592 38.460 -0.245 0.000 1.179 40 Y HN 0.621 nan 8.280 nan 0.000 0.442 41 D N 0.400 120.693 120.400 -0.177 0.000 2.494 41 D HA 0.192 4.832 4.640 0.001 0.000 0.259 41 D C 0.042 176.377 176.300 0.058 0.000 1.109 41 D CA -0.457 53.507 54.000 -0.061 0.000 1.040 41 D CB 1.094 41.919 40.800 0.042 0.000 1.175 41 D HN 0.516 nan 8.370 nan 0.000 0.584 42 D N 0.018 120.457 120.400 0.065 0.000 2.177 42 D HA -0.220 4.421 4.640 0.001 0.000 0.189 42 D C 1.296 177.626 176.300 0.050 0.000 1.002 42 D CA 1.993 56.025 54.000 0.053 0.000 0.845 42 D CB -0.121 40.702 40.800 0.038 0.000 0.960 42 D HN 0.435 nan 8.370 nan 0.000 0.447 43 D N 0.098 120.533 120.400 0.058 0.000 2.123 43 D HA -0.116 4.524 4.640 0.001 0.000 0.196 43 D C 2.295 178.629 176.300 0.058 0.000 0.992 43 D CA 0.679 54.711 54.000 0.053 0.000 0.833 43 D CB -0.336 40.501 40.800 0.061 0.000 0.954 43 D HN 0.324 nan 8.370 nan 0.000 0.455 44 I N 0.829 121.447 120.570 0.080 0.000 2.252 44 I HA -0.236 3.935 4.170 0.001 0.000 0.245 44 I C 3.069 179.233 176.117 0.077 0.000 1.102 44 I CA 0.763 62.119 61.300 0.093 0.000 1.385 44 I CB -0.694 37.393 38.000 0.145 0.000 1.064 44 I HN 0.005 nan 8.210 nan 0.000 0.414 45 L N 0.889 122.158 121.223 0.078 0.000 2.046 45 L HA -0.193 4.147 4.340 0.001 0.000 0.208 45 L C 3.029 179.912 176.870 0.021 0.000 1.077 45 L CA 2.872 57.740 54.840 0.048 0.000 0.747 45 L CB -2.145 39.948 42.059 0.056 0.000 0.896 45 L HN 0.369 nan 8.230 nan 0.000 0.432 46 K N -0.299 120.116 120.400 0.024 0.000 1.987 46 K HA 0.002 4.322 4.320 0.001 0.000 0.216 46 K C 2.606 179.207 176.600 0.002 0.000 1.051 46 K CA 3.513 59.807 56.287 0.012 0.000 0.942 46 K CB -1.984 30.524 32.500 0.013 0.000 0.722 46 K HN 1.573 nan 8.250 nan 0.000 0.444 47 L N 0.446 121.674 121.223 0.009 0.000 2.261 47 L HA 0.370 4.711 4.340 0.001 0.000 0.216 47 L C 2.932 179.793 176.870 -0.016 0.000 1.114 47 L CA 2.774 57.613 54.840 -0.000 0.000 0.777 47 L CB -2.001 40.066 42.059 0.013 0.000 0.910 47 L HN 0.793 nan 8.230 nan 0.000 0.440 48 A N -0.560 122.253 122.820 -0.012 0.000 1.840 48 A HA 0.099 4.420 4.320 0.001 0.000 0.214 48 A C 2.906 180.444 177.584 -0.077 0.000 1.198 48 A CA 2.490 54.509 52.037 -0.030 0.000 0.608 48 A CB -1.139 17.852 19.000 -0.015 0.000 0.839 48 A HN 1.074 nan 8.150 nan 0.000 0.443 49 S N -0.629 115.024 115.700 -0.078 0.000 2.414 49 S HA -0.118 4.353 4.470 0.001 0.000 0.225 49 S C 2.033 176.496 174.600 -0.228 0.000 1.041 49 S CA 4.138 62.255 58.200 -0.140 0.000 1.114 49 S CB -1.362 61.800 63.200 -0.063 0.000 1.064 49 S HN 1.333 nan 8.310 nan 0.000 0.420 50 E N -0.373 119.739 120.200 -0.146 0.000 2.813 50 E HA -0.160 4.191 4.350 0.001 0.000 0.233 50 E C 1.341 177.822 176.600 -0.198 0.000 0.922 50 E CA 3.838 60.155 56.400 -0.139 0.000 1.351 50 E CB -1.969 27.685 29.700 -0.076 0.000 1.349 50 E HN 1.550 nan 8.360 nan 0.000 0.485 95 P HA 0.218 nan 4.420 nan 0.000 0.237 95 P C 0.694 178.190 177.300 0.326 0.000 1.178 95 P CA 1.684 64.904 63.100 0.199 0.000 0.766 95 P CB -0.216 31.573 31.700 0.149 0.000 0.876 96 E N -1.779 118.609 120.200 0.313 0.000 2.306 96 E HA -0.034 4.317 4.350 0.001 0.000 0.201 96 E C 1.588 178.384 176.600 0.326 0.000 0.874 96 E CA 0.212 56.864 56.400 0.421 0.000 0.972 96 E CB -0.095 29.812 29.700 0.346 0.000 0.957 96 E HN 0.209 nan 8.360 nan 0.000 0.492 97 N N 2.140 120.979 118.700 0.231 0.000 2.061 97 N HA -0.196 4.545 4.740 0.001 0.000 0.193 97 N C 2.003 177.680 175.510 0.279 0.000 1.030 97 N CA 0.884 54.051 53.050 0.195 0.000 0.856 97 N CB -0.411 38.191 38.487 0.192 0.000 1.023 97 N HN 0.120 nan 8.380 nan 0.000 0.424 98 L N -0.175 121.224 121.223 0.293 0.000 2.064 98 L HA -0.244 4.097 4.340 0.001 0.000 0.216 98 L C 2.191 179.190 176.870 0.215 0.000 1.077 98 L CA 1.533 56.530 54.840 0.261 0.000 0.766 98 L CB -0.261 41.913 42.059 0.192 0.000 0.890 98 L HN 0.079 nan 8.230 nan 0.000 0.435 99 F N 0.230 120.180 119.950 0.000 0.000 2.187 99 F HA -0.138 4.390 4.527 0.001 0.000 0.295 99 F C 2.367 178.121 175.800 -0.077 0.000 1.091 99 F CA 1.406 59.298 58.000 -0.180 0.000 1.308 99 F CB -0.142 38.469 39.000 -0.648 0.000 1.030 99 F HN -0.097 nan 8.300 nan 0.000 0.487 100 K N -0.465 119.935 120.400 0.001 0.000 2.097 100 K HA -0.176 4.145 4.320 0.001 0.000 0.206 100 K C 2.017 178.507 176.600 -0.184 0.000 1.049 100 K CA 1.546 57.760 56.287 -0.123 0.000 0.933 100 K CB -0.519 31.951 32.500 -0.051 0.000 0.717 100 K HN 0.209 nan 8.250 nan 0.000 0.442 101 F N 1.940 121.819 119.950 -0.117 0.000 2.010 101 F HA -0.262 4.266 4.527 0.001 0.000 0.296 101 F C 2.866 178.565 175.800 -0.168 0.000 1.146 101 F CA 1.635 59.570 58.000 -0.109 0.000 1.181 101 F CB -0.886 38.079 39.000 -0.059 0.000 0.965 101 F HN 0.114 nan 8.300 nan 0.000 0.480 102 Q N 0.013 119.846 119.800 0.054 0.000 2.142 102 Q HA -0.289 4.052 4.340 0.001 0.000 0.213 102 Q C 2.272 178.138 176.000 -0.223 0.000 1.004 102 Q CA 2.790 58.533 55.803 -0.100 0.000 0.883 102 Q CB -0.333 28.325 28.738 -0.133 0.000 0.939 102 Q HN 0.379 nan 8.270 nan 0.000 0.413 103 S N 0.300 115.762 115.700 -0.396 0.000 2.359 103 S HA -0.250 4.221 4.470 0.001 0.000 0.223 103 S C 1.725 176.170 174.600 -0.258 0.000 1.039 103 S CA 1.633 59.581 58.200 -0.420 0.000 1.042 103 S CB -0.391 62.486 63.200 -0.538 0.000 0.915 103 S HN 0.479 nan 8.310 nan 0.000 0.439 104 E N 0.999 121.090 120.200 -0.181 0.000 2.085 104 E HA -0.102 4.248 4.350 0.001 0.000 0.194 104 E C 0.617 177.161 176.600 -0.094 0.000 0.994 104 E CA 0.690 57.020 56.400 -0.116 0.000 0.801 104 E CB -0.162 29.494 29.700 -0.073 0.000 0.743 104 E HN 0.268 nan 8.360 nan 0.000 0.453 108 E N 1.636 121.800 120.200 -0.060 0.000 2.072 108 E HA 0.010 4.360 4.350 0.001 0.000 0.190 108 E C 1.767 178.350 176.600 -0.029 0.000 0.982 108 E CA 1.023 57.399 56.400 -0.040 0.000 0.803 108 E CB 0.177 29.851 29.700 -0.044 0.000 0.755 108 E HN 0.171 nan 8.360 nan 0.000 0.453 109 L N 0.456 121.656 121.223 -0.038 0.000 1.989 109 L HA -0.227 4.114 4.340 0.001 0.000 0.211 109 L C 2.542 179.447 176.870 0.058 0.000 1.071 109 L CA 1.224 56.038 54.840 -0.043 0.000 0.749 109 L CB -0.437 41.521 42.059 -0.168 0.000 0.890 109 L HN 0.187 nan 8.230 nan 0.000 0.431 110 A N -0.497 122.417 122.820 0.156 0.000 1.940 110 A HA -0.244 4.077 4.320 0.001 0.000 0.219 110 A C 2.097 179.724 177.584 0.071 0.000 1.176 110 A CA 1.838 53.978 52.037 0.172 0.000 0.631 110 A CB -0.418 18.687 19.000 0.175 0.000 0.814 110 A HN 0.476 nan 8.150 nan 0.000 0.446 111 E N -0.421 119.797 120.200 0.030 0.000 2.107 111 E HA -0.034 4.317 4.350 0.001 0.000 0.191 111 E C 2.533 179.140 176.600 0.012 0.000 0.982 111 E CA 0.968 57.374 56.400 0.010 0.000 0.809 111 E CB -0.179 29.517 29.700 -0.008 0.000 0.756 111 E HN 0.709 nan 8.360 nan 0.000 0.459 112 S N 1.003 116.711 115.700 0.013 0.000 2.406 112 S HA -0.082 4.388 4.470 0.001 0.000 0.228 112 S C 0.746 175.363 174.600 0.028 0.000 1.020 112 S CA 1.260 59.467 58.200 0.012 0.000 0.965 112 S CB -0.168 63.032 63.200 -0.002 0.000 0.798 112 S HN 0.316 nan 8.310 nan 0.000 0.488 113 E N -0.639 119.588 120.200 0.045 0.000 2.401 113 E HA 0.471 4.822 4.350 0.001 0.000 0.280 113 E C -3.441 173.209 176.600 0.084 0.000 1.039 113 E CA -2.328 54.114 56.400 0.070 0.000 0.814 113 E CB 1.307 31.064 29.700 0.095 0.000 1.275 113 E HN -0.067 nan 8.360 nan 0.000 0.448 114 P HA 0.105 nan 4.420 nan 0.000 0.268 114 P C -0.188 177.172 177.300 0.100 0.000 1.205 114 P CA -0.122 63.026 63.100 0.079 0.000 0.771 114 P CB 0.342 32.079 31.700 0.063 0.000 0.858 115 C N 1.140 120.477 119.300 0.062 0.000 3.292 115 C HA 0.623 5.084 4.460 0.001 0.000 0.338 115 C C -0.790 174.124 174.990 -0.127 0.000 1.323 115 C CA -1.010 58.001 59.018 -0.013 0.000 1.232 115 C CB 0.193 27.948 27.740 0.027 0.000 1.517 115 C HN 0.444 nan 8.230 nan 0.000 0.470 116 I N 1.428 121.886 120.570 -0.187 0.000 2.377 116 I HA 0.545 4.716 4.170 0.001 0.000 0.293 116 I C -0.864 175.019 176.117 -0.390 0.000 0.987 116 I CA -0.208 61.011 61.300 -0.135 0.000 1.185 116 I CB 1.111 39.151 38.000 0.067 0.000 1.341 116 I HN 0.531 nan 8.210 nan 0.000 0.455 117 F N 5.388 125.368 119.950 0.050 0.000 2.436 117 F HA 0.484 5.012 4.527 0.001 0.000 0.340 117 F C 0.002 175.781 175.800 -0.035 0.000 1.113 117 F CA -0.940 57.055 58.000 -0.007 0.000 1.022 117 F CB 1.488 40.517 39.000 0.047 0.000 1.128 117 F HN -0.003 nan 8.300 nan 0.000 0.466 118 V N 3.032 122.955 119.914 0.016 0.000 2.370 118 V HA 0.849 4.969 4.120 0.001 0.000 0.283 118 V C 0.306 176.479 176.094 0.130 0.000 1.023 118 V CA -0.476 61.868 62.300 0.073 0.000 0.857 118 V CB 0.667 32.522 31.823 0.053 0.000 0.985 118 V HN 1.091 nan 8.190 nan 0.000 0.443 119 G N 4.357 113.269 108.800 0.187 0.000 2.619 119 G HA2 -0.018 3.943 3.960 0.001 0.000 0.686 119 G HA3 -0.018 3.943 3.960 0.001 0.000 0.686 119 G C -0.336 174.711 174.900 0.246 0.000 1.256 119 G CA -0.609 44.614 45.100 0.205 0.000 0.826 119 G HN 1.006 nan 8.290 nan 0.000 0.619 120 R N -1.130 119.530 120.500 0.267 0.000 3.084 120 R HA 0.081 4.421 4.340 0.001 0.000 0.258 120 R C 1.236 177.839 176.300 0.505 0.000 0.914 120 R CA 1.479 57.750 56.100 0.285 0.000 0.646 120 R CB -1.888 28.471 30.300 0.099 0.000 1.330 120 R HN 2.704 nan 8.270 nan 0.000 0.465 121 A N -1.035 122.191 122.820 0.676 0.000 2.771 121 A HA -0.286 4.035 4.320 0.001 0.000 0.294 121 A C 1.906 179.771 177.584 0.467 0.000 1.500 121 A CA 1.865 54.309 52.037 0.680 0.000 0.829 121 A CB -1.573 17.728 19.000 0.502 0.000 0.998 121 A HN 1.175 nan 8.150 nan 0.000 0.526 122 A N -0.407 122.636 122.820 0.372 0.000 1.851 122 A HA 0.186 4.507 4.320 0.001 0.000 0.216 122 A C 2.832 180.525 177.584 0.182 0.000 1.195 122 A CA 2.180 54.326 52.037 0.182 0.000 0.622 122 A CB -1.512 17.599 19.000 0.186 0.000 0.831 122 A HN 2.090 nan 8.150 nan 0.000 0.444 123 G N -1.112 107.867 108.800 0.298 0.000 2.766 123 G HA2 -0.425 3.536 3.960 0.001 0.000 0.222 123 G HA3 -0.425 3.536 3.960 0.001 0.000 0.222 123 G C 1.565 176.577 174.900 0.186 0.000 1.225 123 G CA 1.784 47.040 45.100 0.260 0.000 0.784 123 G HN 0.696 nan 8.290 nan 0.000 0.631 124 Y N 1.232 121.613 120.300 0.136 0.000 2.128 124 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 124 Y C 2.931 178.849 175.900 0.030 0.000 1.154 124 Y CA 2.216 60.348 58.100 0.053 0.000 1.149 124 Y CB -0.505 37.945 38.460 -0.018 0.000 0.976 124 Y HN 0.071 nan 8.280 nan 0.000 0.505 125 V N 0.588 120.570 119.914 0.112 0.000 2.214 125 V HA -0.390 3.731 4.120 0.001 0.000 0.245 125 V C 2.964 178.952 176.094 -0.176 0.000 1.047 125 V CA 2.510 64.779 62.300 -0.052 0.000 0.998 125 V CB -1.761 30.044 31.823 -0.031 0.000 0.633 125 V HN 0.568 nan 8.190 nan 0.000 0.446 126 L N -0.211 120.918 121.223 -0.157 0.000 2.351 126 L HA -0.228 4.113 4.340 0.001 0.000 0.220 126 L C 2.296 179.096 176.870 -0.117 0.000 1.127 126 L CA 2.791 57.536 54.840 -0.158 0.000 0.786 126 L CB -1.517 40.458 42.059 -0.140 0.000 0.914 126 L HN 0.546 nan 8.230 nan 0.000 0.443 127 D N -1.603 118.715 120.400 -0.135 0.000 2.183 127 D HA -0.164 4.477 4.640 0.001 0.000 0.203 127 D C 2.207 178.398 176.300 -0.181 0.000 0.969 127 D CA 1.085 55.004 54.000 -0.134 0.000 0.842 127 D CB 0.229 40.944 40.800 -0.142 0.000 0.957 127 D HN 0.646 nan 8.370 nan 0.000 0.484 128 Q N 0.789 120.429 119.800 -0.266 0.000 2.050 128 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 128 Q C 0.637 176.554 176.000 -0.139 0.000 0.980 128 Q CA 0.576 56.244 55.803 -0.226 0.000 0.840 128 Q CB -0.991 27.595 28.738 -0.253 0.000 0.898 128 Q HN 0.293 nan 8.270 nan 0.000 0.424 129 D N 2.130 122.453 120.400 -0.128 0.000 2.433 129 D HA -0.088 4.553 4.640 0.001 0.000 0.274 129 D C 0.453 176.711 176.300 -0.070 0.000 1.344 129 D CA 0.291 54.234 54.000 -0.094 0.000 0.989 129 D CB 0.321 41.065 40.800 -0.092 0.000 1.116 129 D HN 0.175 nan 8.370 nan 0.000 0.533 130 E N 2.212 122.376 120.200 -0.060 0.000 2.333 130 E HA -0.154 4.197 4.350 0.001 0.000 0.198 130 E C 0.785 177.363 176.600 -0.036 0.000 1.007 130 E CA 0.614 56.987 56.400 -0.045 0.000 0.845 130 E CB 0.317 29.994 29.700 -0.038 0.000 0.766 130 E HN 0.527 nan 8.360 nan 0.000 0.507 131 D N 0.701 121.078 120.400 -0.038 0.000 2.149 131 D HA -0.038 4.603 4.640 0.001 0.000 0.201 131 D C 0.784 177.064 176.300 -0.033 0.000 0.972 131 D CA 0.549 54.530 54.000 -0.032 0.000 0.835 131 D CB 0.002 40.784 40.800 -0.031 0.000 0.966 131 D HN 0.153 nan 8.370 nan 0.000 0.476 132 I N 1.592 122.140 120.570 -0.038 0.000 2.662 132 I HA -0.079 4.092 4.170 0.001 0.000 0.285 132 I C 1.501 177.587 176.117 -0.051 0.000 1.161 132 I CA 0.551 61.827 61.300 -0.040 0.000 1.415 132 I CB 0.665 38.646 38.000 -0.032 0.000 1.385 132 I HN -0.100 nan 8.210 nan 0.000 0.552 133 E N 5.912 126.065 120.200 -0.079 0.000 2.489 133 E HA 0.182 4.532 4.350 0.001 0.000 0.204 133 E C 0.040 176.522 176.600 -0.196 0.000 1.006 133 E CA 0.067 56.413 56.400 -0.090 0.000 0.936 133 E CB 0.550 30.208 29.700 -0.071 0.000 1.002 133 E HN 0.496 nan 8.360 nan 0.000 0.488 134 R N 1.175 121.497 120.500 -0.296 0.000 2.734 134 R HA 0.255 4.596 4.340 0.001 0.000 0.268 134 R C -1.465 174.647 176.300 -0.313 0.000 1.785 134 R CA -0.482 55.211 56.100 -0.678 0.000 1.461 134 R CB 1.099 30.770 30.300 -1.050 0.000 1.308 134 R HN -0.040 nan 8.270 nan 0.000 0.586 135 L N 2.951 124.134 121.223 -0.067 0.000 2.325 135 L HA 0.633 4.973 4.340 0.001 0.000 0.278 135 L C -0.865 176.151 176.870 0.244 0.000 1.023 135 L CA -0.551 54.343 54.840 0.090 0.000 0.811 135 L CB 1.422 43.532 42.059 0.086 0.000 1.249 135 L HN 0.393 nan 8.230 nan 0.000 0.431 136 I N 4.670 125.396 120.570 0.260 0.000 2.466 136 I HA 0.483 4.654 4.170 0.001 0.000 0.289 136 I C -0.499 175.759 176.117 0.236 0.000 1.026 136 I CA -0.726 60.757 61.300 0.303 0.000 1.078 136 I CB 1.798 40.018 38.000 0.367 0.000 1.249 136 I HN 0.534 nan 8.210 nan 0.000 0.429 137 R N 6.414 127.050 120.500 0.227 0.000 2.445 137 R HA 0.790 5.131 4.340 0.001 0.000 0.308 137 R C -1.096 175.361 176.300 0.261 0.000 0.961 137 R CA -0.605 55.662 56.100 0.277 0.000 0.862 137 R CB 2.344 32.820 30.300 0.293 0.000 1.144 137 R HN 0.527 nan 8.270 nan 0.000 0.447 138 I N 2.362 123.079 120.570 0.246 0.000 2.647 138 I HA 0.376 4.546 4.170 0.001 0.000 0.295 138 I C -1.238 174.856 176.117 -0.039 0.000 1.078 138 I CA -0.854 60.494 61.300 0.081 0.000 1.048 138 I CB 2.168 40.183 38.000 0.024 0.000 1.239 138 I HN 0.464 nan 8.210 nan 0.000 0.421 139 F N 6.091 125.819 119.950 -0.369 0.000 2.460 139 F HA 0.569 5.097 4.527 0.001 0.000 0.341 139 F C -0.597 175.068 175.800 -0.225 0.000 1.130 139 F CA -0.601 57.061 58.000 -0.563 0.000 0.962 139 F CB 1.285 39.568 39.000 -1.195 0.000 1.171 139 F HN 0.013 nan 8.300 nan 0.000 0.436 140 V N 7.052 126.677 119.914 -0.481 0.000 2.509 140 V HA 0.432 4.553 4.120 0.001 0.000 0.284 140 V C -0.732 175.240 176.094 -0.204 0.000 1.047 140 V CA -0.493 61.644 62.300 -0.271 0.000 0.952 140 V CB 0.788 32.472 31.823 -0.231 0.000 0.988 140 V HN 0.725 nan 8.190 nan 0.000 0.469 141 Y N 1.271 121.489 120.300 -0.137 0.000 2.689 141 Y HA 0.833 5.384 4.550 0.001 0.000 0.333 141 Y C -0.722 175.184 175.900 0.010 0.000 1.208 141 Y CA -0.774 57.314 58.100 -0.021 0.000 1.055 141 Y CB 1.900 40.427 38.460 0.110 0.000 1.304 141 Y HN 0.611 nan 8.280 nan 0.000 0.455 142 T N 0.786 115.444 114.554 0.174 0.000 2.769 142 T HA 0.319 4.669 4.350 0.001 0.000 0.306 142 T C -1.843 172.942 174.700 0.143 0.000 1.400 142 T CA -0.446 61.676 62.100 0.036 0.000 1.007 142 T CB 1.017 69.876 68.868 -0.014 0.000 1.392 142 T HN 1.063 nan 8.240 nan 0.000 0.500 143 D N 1.481 121.930 120.400 0.083 0.000 2.361 143 D HA 0.320 4.961 4.640 0.001 0.000 0.239 143 D C 1.433 177.784 176.300 0.084 0.000 1.200 143 D CA 0.349 54.405 54.000 0.094 0.000 0.915 143 D CB 0.511 41.348 40.800 0.061 0.000 1.170 143 D HN 0.767 nan 8.370 nan 0.000 0.444 144 K N 0.782 121.229 120.400 0.079 0.000 2.009 144 K HA -0.102 4.219 4.320 0.001 0.000 0.210 144 K C 2.239 178.872 176.600 0.055 0.000 1.049 144 K CA 2.066 58.396 56.287 0.072 0.000 0.929 144 K CB -1.401 31.136 32.500 0.061 0.000 0.714 144 K HN 0.375 nan 8.250 nan 0.000 0.440 145 V N 1.262 121.201 119.914 0.041 0.000 2.282 145 V HA -0.317 3.804 4.120 0.001 0.000 0.249 145 V C 2.661 178.770 176.094 0.025 0.000 1.057 145 V CA 2.520 64.837 62.300 0.030 0.000 1.032 145 V CB -0.347 31.489 31.823 0.022 0.000 0.645 145 V HN 0.638 nan 8.190 nan 0.000 0.447 146 K N 0.068 120.481 120.400 0.021 0.000 2.097 146 K HA -0.199 4.122 4.320 0.001 0.000 0.205 146 K C 2.150 178.755 176.600 0.008 0.000 1.050 146 K CA 1.626 57.918 56.287 0.008 0.000 0.938 146 K CB -0.074 32.425 32.500 -0.002 0.000 0.718 146 K HN 0.644 nan 8.250 nan 0.000 0.442 147 K N -0.257 120.159 120.400 0.027 0.000 2.288 147 K HA -0.015 4.306 4.320 0.001 0.000 0.201 147 K C 1.766 178.383 176.600 0.029 0.000 1.048 147 K CA 0.793 57.094 56.287 0.024 0.000 0.956 147 K CB -0.009 32.527 32.500 0.059 0.000 0.746 147 K HN -0.121 nan 8.250 nan 0.000 0.461 148 V N 2.027 121.965 119.914 0.040 0.000 2.307 148 V HA -0.236 3.885 4.120 0.001 0.000 0.245 148 V C 2.472 178.581 176.094 0.025 0.000 1.045 148 V CA 1.769 64.095 62.300 0.043 0.000 1.024 148 V CB -0.577 31.273 31.823 0.043 0.000 0.651 148 V HN 0.343 nan 8.190 nan 0.000 0.449 149 Q N -0.490 119.318 119.800 0.013 0.000 2.061 149 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 149 Q C 2.489 178.483 176.000 -0.009 0.000 0.984 149 Q CA 2.182 57.987 55.803 0.003 0.000 0.846 149 Q CB -0.247 28.491 28.738 -0.001 0.000 0.902 149 Q HN 0.490 nan 8.270 nan 0.000 0.421 150 R N 0.084 120.571 120.500 -0.021 0.000 2.070 150 R HA -0.095 4.245 4.340 0.001 0.000 0.232 150 R C 0.745 177.013 176.300 -0.053 0.000 1.138 150 R CA 0.883 56.955 56.100 -0.045 0.000 0.936 150 R CB -0.316 29.944 30.300 -0.068 0.000 0.839 150 R HN 0.052 nan 8.270 nan 0.000 0.429 154 V N 2.606 122.509 119.914 -0.019 0.000 2.233 154 V HA -0.235 3.886 4.120 0.001 0.000 0.247 154 V C 1.363 177.458 176.094 0.001 0.000 1.050 154 V CA 2.497 64.784 62.300 -0.020 0.000 1.010 154 V CB -0.311 31.483 31.823 -0.049 0.000 0.637 154 V HN 0.282 nan 8.190 nan 0.000 0.444 155 D N -1.276 119.134 120.400 0.017 0.000 2.349 155 D HA 0.016 4.657 4.640 0.001 0.000 0.224 155 D C 1.062 177.381 176.300 0.031 0.000 1.029 155 D CA 0.721 54.746 54.000 0.040 0.000 0.879 155 D CB -0.377 40.471 40.800 0.080 0.000 0.906 155 D HN 0.498 nan 8.370 nan 0.000 0.528 156 C N 1.715 121.027 119.300 0.021 0.000 3.690 156 C HA -0.188 4.272 4.460 0.001 0.000 0.295 156 C C 0.296 175.299 174.990 0.021 0.000 1.283 156 C CA -0.288 58.740 59.018 0.017 0.000 2.212 156 C CB -2.744 25.003 27.740 0.013 0.000 1.407 156 C HN 0.427 nan 8.230 nan 0.000 0.595 157 I N -0.962 119.623 120.570 0.025 0.000 3.191 157 I HA 0.723 4.894 4.170 0.001 0.000 0.313 157 I C -0.101 176.031 176.117 0.026 0.000 1.193 157 I CA -1.014 60.303 61.300 0.028 0.000 0.968 157 I CB 0.984 39.007 38.000 0.038 0.000 1.262 157 I HN 0.002 nan 8.210 nan 0.000 0.456 158 D N 1.933 122.347 120.400 0.024 0.000 2.364 158 D HA -0.013 4.628 4.640 0.001 0.000 0.236 158 D C 0.855 177.172 176.300 0.028 0.000 1.221 158 D CA 0.259 54.273 54.000 0.022 0.000 0.891 158 D CB 0.990 41.802 40.800 0.020 0.000 1.190 158 D HN 0.796 nan 8.370 nan 0.000 0.449 159 E N 0.803 121.018 120.200 0.024 0.000 2.058 159 E HA -0.280 4.071 4.350 0.001 0.000 0.194 159 E C 1.885 178.503 176.600 0.030 0.000 0.997 159 E CA 1.912 58.328 56.400 0.027 0.000 0.801 159 E CB 0.145 29.859 29.700 0.023 0.000 0.746 159 E HN 0.539 nan 8.360 nan 0.000 0.450 160 E N 1.525 121.740 120.200 0.024 0.000 2.023 160 E HA -0.217 4.133 4.350 0.001 0.000 0.196 160 E C 2.002 178.617 176.600 0.026 0.000 1.003 160 E CA 1.567 57.980 56.400 0.023 0.000 0.809 160 E CB -0.783 28.927 29.700 0.017 0.000 0.755 160 E HN 0.253 nan 8.360 nan 0.000 0.449 161 R N -0.237 120.279 120.500 0.026 0.000 2.159 161 R HA -0.015 4.326 4.340 0.001 0.000 0.237 161 R C 2.677 179.004 176.300 0.045 0.000 1.131 161 R CA 1.113 57.230 56.100 0.029 0.000 0.982 161 R CB -0.384 29.933 30.300 0.028 0.000 0.868 161 R HN 0.486 nan 8.270 nan 0.000 0.453 162 A N 1.415 124.267 122.820 0.054 0.000 1.854 162 A HA -0.142 4.178 4.320 0.001 0.000 0.214 162 A C 1.956 179.591 177.584 0.087 0.000 1.192 162 A CA 1.101 53.187 52.037 0.080 0.000 0.611 162 A CB -0.215 18.826 19.000 0.069 0.000 0.832 162 A HN 0.156 nan 8.150 nan 0.000 0.442 163 K N -0.326 120.112 120.400 0.064 0.000 2.044 163 K HA -0.194 4.127 4.320 0.001 0.000 0.210 163 K C 2.332 178.961 176.600 0.050 0.000 1.049 163 K CA 1.896 58.218 56.287 0.059 0.000 0.927 163 K CB -0.238 32.288 32.500 0.044 0.000 0.713 163 K HN 0.378 nan 8.250 nan 0.000 0.443 164 R N 0.269 120.790 120.500 0.034 0.000 2.073 164 R HA -0.144 4.196 4.340 0.001 0.000 0.234 164 R C 2.478 178.778 176.300 0.001 0.000 1.134 164 R CA 1.646 57.755 56.100 0.016 0.000 0.952 164 R CB -0.270 30.035 30.300 0.009 0.000 0.850 164 R HN 0.156 nan 8.270 nan 0.000 0.433 165 R N 1.105 121.610 120.500 0.009 0.000 2.120 165 R HA -0.082 4.259 4.340 0.001 0.000 0.234 165 R C 2.051 178.300 176.300 -0.085 0.000 1.123 165 R CA 1.169 57.245 56.100 -0.040 0.000 0.975 165 R CB -0.235 30.071 30.300 0.011 0.000 0.866 165 R HN 0.173 nan 8.270 nan 0.000 0.446 166 I N 0.660 121.262 120.570 0.054 0.000 2.179 166 I HA -0.270 3.901 4.170 0.001 0.000 0.242 166 I C 2.293 178.428 176.117 0.029 0.000 1.088 166 I CA 1.497 62.863 61.300 0.111 0.000 1.357 166 I CB -0.189 37.923 38.000 0.188 0.000 1.051 166 I HN 0.159 nan 8.210 nan 0.000 0.409 167 K N 0.648 121.060 120.400 0.021 0.000 2.063 167 K HA -0.242 4.079 4.320 0.001 0.000 0.208 167 K C 2.189 178.767 176.600 -0.036 0.000 1.048 167 K CA 1.449 57.740 56.287 0.007 0.000 0.928 167 K CB -0.088 32.417 32.500 0.008 0.000 0.713 167 K HN 0.165 nan 8.250 nan 0.000 0.442 168 K N 0.641 120.999 120.400 -0.070 0.000 2.001 168 K HA -0.133 4.188 4.320 0.001 0.000 0.208 168 K C 1.909 178.416 176.600 -0.154 0.000 1.048 168 K CA 1.227 57.454 56.287 -0.101 0.000 0.932 168 K CB 0.040 32.477 32.500 -0.105 0.000 0.715 168 K HN -0.010 nan 8.250 nan 0.000 0.437 169 I N 2.290 122.713 120.570 -0.246 0.000 2.286 169 I HA -0.211 3.960 4.170 0.001 0.000 0.248 169 I C 2.158 178.129 176.117 -0.244 0.000 1.115 169 I CA 1.431 62.539 61.300 -0.320 0.000 1.392 169 I CB -1.162 36.430 38.000 -0.679 0.000 1.065 169 I HN 0.306 nan 8.210 nan 0.000 0.418 170 E N 0.796 120.899 120.200 -0.162 0.000 2.051 170 E HA -0.255 4.096 4.350 0.001 0.000 0.192 170 E C 2.140 178.587 176.600 -0.254 0.000 0.991 170 E CA 0.971 57.254 56.400 -0.196 0.000 0.799 170 E CB -0.250 29.494 29.700 0.072 0.000 0.748 170 E HN 0.442 nan 8.360 nan 0.000 0.449 171 K N 1.330 121.658 120.400 -0.120 0.000 2.074 171 K HA -0.238 4.083 4.320 0.001 0.000 0.209 171 K C 1.936 178.469 176.600 -0.111 0.000 1.048 171 K CA 1.687 57.923 56.287 -0.084 0.000 0.926 171 K CB 0.004 32.473 32.500 -0.052 0.000 0.713 171 K HN 0.114 nan 8.250 nan 0.000 0.444 172 E N -0.146 119.971 120.200 -0.139 0.000 2.118 172 E HA -0.196 4.155 4.350 0.001 0.000 0.195 172 E C 2.182 178.700 176.600 -0.138 0.000 0.992 172 E CA 1.164 57.495 56.400 -0.115 0.000 0.804 172 E CB -0.003 29.619 29.700 -0.131 0.000 0.741 172 E HN 0.320 nan 8.360 nan 0.000 0.458 173 R N 0.735 121.028 120.500 -0.345 0.000 2.119 173 R HA -0.018 4.322 4.340 0.001 0.000 0.222 173 R C 2.251 178.266 176.300 -0.475 0.000 1.088 173 R CA 0.775 56.529 56.100 -0.577 0.000 0.984 173 R CB 0.037 29.628 30.300 -1.181 0.000 0.884 173 R HN 0.060 nan 8.270 nan 0.000 0.447 174 K N 0.974 121.190 120.400 -0.306 0.000 2.001 174 K HA -0.139 4.181 4.320 0.001 0.000 0.208 174 K C 1.935 178.622 176.600 0.145 0.000 1.048 174 K CA 1.373 57.702 56.287 0.070 0.000 0.932 174 K CB -0.093 32.487 32.500 0.135 0.000 0.715 174 K HN 0.262 nan 8.250 nan 0.000 0.437 175 E N 0.308 120.552 120.200 0.074 0.000 2.077 175 E HA -0.220 4.130 4.350 0.001 0.000 0.193 175 E C 1.994 178.670 176.600 0.125 0.000 0.989 175 E CA 1.228 57.672 56.400 0.074 0.000 0.800 175 E CB -0.264 29.446 29.700 0.016 0.000 0.746 175 E HN 0.294 nan 8.360 nan 0.000 0.452 176 Y N 0.154 120.486 120.300 0.054 0.000 2.128 176 Y HA -0.340 4.211 4.550 0.001 0.000 0.284 176 Y C 2.172 178.233 175.900 0.267 0.000 1.154 176 Y CA 1.803 60.006 58.100 0.170 0.000 1.149 176 Y CB -0.377 38.170 38.460 0.145 0.000 0.976 176 Y HN 0.064 nan 8.280 nan 0.000 0.505 177 Y N 0.988 121.424 120.300 0.227 0.000 2.114 177 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 177 Y C 2.679 178.576 175.900 -0.005 0.000 1.143 177 Y CA 2.406 60.612 58.100 0.176 0.000 1.135 177 Y CB -0.436 38.234 38.460 0.351 0.000 0.980 177 Y HN 0.045 nan 8.280 nan 0.000 0.499 178 K N -1.230 119.277 120.400 0.179 0.000 2.211 178 K HA -0.239 4.081 4.320 0.001 0.000 0.203 178 K C 1.986 178.483 176.600 -0.172 0.000 1.050 178 K CA 1.332 57.629 56.287 0.017 0.000 0.945 178 K CB -0.426 32.118 32.500 0.073 0.000 0.732 178 K HN 0.436 nan 8.250 nan 0.000 0.451 179 Y N -0.478 119.612 120.300 -0.351 0.000 2.263 179 Y HA -0.131 4.420 4.550 0.002 0.000 0.292 179 Y C 0.873 176.255 175.900 -0.864 0.000 1.130 179 Y CA 1.428 59.156 58.100 -0.620 0.000 1.179 179 Y CB 0.211 38.198 38.460 -0.789 0.000 0.998 179 Y HN -0.047 nan 8.280 nan 0.000 0.532 180 F N -0.945 118.637 119.950 -0.614 0.000 2.639 180 F HA 0.201 4.728 4.527 0.001 0.000 0.302 180 F C 1.407 176.697 175.800 -0.849 0.000 1.097 180 F CA 0.650 58.117 58.000 -0.890 0.000 1.294 180 F CB 0.291 38.424 39.000 -1.444 0.000 1.027 180 F HN 0.107 nan 8.300 nan 0.000 0.550 181 T N -5.861 108.272 114.554 -0.701 0.000 3.123 181 T HA 0.291 4.641 4.350 0.001 0.000 0.266 181 T C 1.694 176.036 174.700 -0.598 0.000 0.873 181 T CA 0.594 62.051 62.100 -1.072 0.000 0.854 181 T CB 0.032 67.994 68.868 -1.510 0.000 1.254 181 T HN 0.253 nan 8.240 nan 0.000 0.570 182 G N 1.139 109.698 108.800 -0.402 0.000 2.196 182 G HA2 -0.282 3.679 3.960 0.001 0.000 0.268 182 G HA3 -0.282 3.679 3.960 0.001 0.000 0.268 182 G C 0.275 175.098 174.900 -0.127 0.000 0.975 182 G CA 0.869 45.830 45.100 -0.231 0.000 0.648 182 G HN 1.110 nan 8.290 nan 0.000 0.538 183 S N -0.910 114.716 115.700 -0.123 0.000 2.786 183 S HA 0.699 5.170 4.470 0.001 0.000 0.307 183 S C -0.415 174.342 174.600 0.261 0.000 1.121 183 S CA -0.277 57.957 58.200 0.056 0.000 0.975 183 S CB 1.416 64.663 63.200 0.078 0.000 1.220 183 S HN 0.269 nan 8.310 nan 0.000 0.550 184 E N 0.640 121.005 120.200 0.275 0.000 2.166 184 E HA 0.281 4.631 4.350 0.001 0.000 0.275 184 E C -0.370 176.281 176.600 0.085 0.000 0.941 184 E CA -0.456 56.092 56.400 0.247 0.000 0.784 184 E CB 0.832 30.606 29.700 0.123 0.000 1.115 184 E HN 0.679 nan 8.360 nan 0.000 0.399 185 W N 4.251 125.425 121.300 -0.209 0.000 2.335 185 W HA -0.182 4.479 4.660 0.001 0.000 0.311 185 W C 1.140 177.418 176.519 -0.403 0.000 1.213 185 W CA 1.475 58.395 57.345 -0.708 0.000 1.274 185 W CB 0.152 29.477 29.460 -0.224 0.000 1.148 185 W HN 0.605 nan 8.180 nan 0.000 0.498 186 H N 0.542 119.302 119.070 -0.517 0.000 2.640 186 H HA 0.233 4.790 4.556 0.001 0.000 0.312 186 H C -0.066 174.860 175.328 -0.671 0.000 1.110 186 H CA 0.636 56.089 56.048 -0.992 0.000 1.098 186 H CB -0.247 29.155 29.762 -0.600 0.000 1.485 186 H HN 0.011 nan 8.280 nan 0.000 0.526 190 N N 0.514 119.127 118.700 -0.145 0.000 2.383 190 N HA 0.125 4.866 4.740 0.001 0.000 0.192 190 N C -1.062 174.043 175.510 -0.675 0.000 1.141 190 N CA 0.530 53.359 53.050 -0.369 0.000 0.851 190 N CB 0.146 38.349 38.487 -0.472 0.000 0.976 190 N HN 0.192 nan 8.380 nan 0.000 0.465 191 Y N -0.671 119.657 120.300 0.047 0.000 2.534 191 Y HA 0.258 4.809 4.550 0.001 0.000 0.345 191 Y C 0.903 176.830 175.900 0.045 0.000 1.031 191 Y CA -1.216 56.918 58.100 0.058 0.000 1.022 191 Y CB 1.417 39.896 38.460 0.031 0.000 1.292 191 Y HN -0.219 nan 8.280 nan 0.000 0.459 192 D N 0.953 121.479 120.400 0.210 0.000 2.120 192 D HA -0.020 4.620 4.640 0.001 0.000 0.202 192 D C -0.181 176.129 176.300 0.017 0.000 0.972 192 D CA 1.528 55.604 54.000 0.128 0.000 0.837 192 D CB 0.614 41.512 40.800 0.163 0.000 0.989 192 D HN 0.220 nan 8.370 nan 0.000 0.469 193 L N 1.280 122.476 121.223 -0.045 0.000 2.485 193 L HA 0.344 4.685 4.340 0.001 0.000 0.260 193 L C -2.763 174.087 176.870 -0.033 0.000 0.998 193 L CA -1.762 52.994 54.840 -0.140 0.000 0.883 193 L CB 2.243 44.024 42.059 -0.463 0.000 1.196 193 L HN -0.316 nan 8.230 nan 0.000 0.443 194 P HA 0.392 nan 4.420 nan 0.000 0.275 194 P C -0.947 176.436 177.300 0.139 0.000 1.227 194 P CA 0.156 63.318 63.100 0.104 0.000 0.781 194 P CB 0.837 32.593 31.700 0.093 0.000 0.906 195 I N 2.316 122.945 120.570 0.098 0.000 2.466 195 I HA 0.317 4.488 4.170 0.001 0.000 0.289 195 I C 0.038 175.839 176.117 -0.526 0.000 1.026 195 I CA -0.799 60.434 61.300 -0.111 0.000 1.078 195 I CB 1.937 39.863 38.000 -0.123 0.000 1.249 195 I HN 0.187 nan 8.210 nan 0.000 0.429 196 N N 3.880 122.156 118.700 -0.706 0.000 2.462 196 N HA 0.143 4.883 4.740 0.001 0.000 0.242 196 N C 0.786 176.020 175.510 -0.461 0.000 1.010 196 N CA -0.242 52.185 53.050 -1.038 0.000 0.939 196 N CB 1.173 39.292 38.487 -0.613 0.000 1.127 196 N HN 0.721 nan 8.380 nan 0.000 0.509 197 T N -0.591 113.734 114.554 -0.381 0.000 3.129 197 T HA -0.025 4.326 4.350 0.001 0.000 0.251 197 T C 1.482 176.097 174.700 -0.141 0.000 1.117 197 T CA 0.409 62.387 62.100 -0.203 0.000 1.034 197 T CB -0.300 68.472 68.868 -0.160 0.000 0.968 197 T HN 0.345 nan 8.240 nan 0.000 0.526 198 T N 2.673 117.140 114.554 -0.144 0.000 2.684 198 T HA -0.184 4.167 4.350 0.001 0.000 0.267 198 T C 1.336 176.002 174.700 -0.057 0.000 1.032 198 T CA 1.762 63.816 62.100 -0.076 0.000 1.155 198 T CB -0.281 68.558 68.868 -0.049 0.000 0.857 198 T HN 0.539 nan 8.240 nan 0.000 0.457 199 K N 0.124 120.487 120.400 -0.062 0.000 2.478 199 K HA 0.372 4.693 4.320 0.001 0.000 0.205 199 K C -0.481 176.091 176.600 -0.045 0.000 1.033 199 K CA -0.090 56.171 56.287 -0.043 0.000 1.091 199 K CB 0.650 33.130 32.500 -0.032 0.000 0.844 199 K HN 0.251 nan 8.250 nan 0.000 0.507 200 L N 2.176 123.363 121.223 -0.059 0.000 2.305 200 L HA 0.261 4.601 4.340 0.001 0.000 0.284 200 L C 0.515 177.356 176.870 -0.049 0.000 1.013 200 L CA -0.837 53.970 54.840 -0.054 0.000 0.819 200 L CB 1.556 43.574 42.059 -0.068 0.000 1.227 200 L HN 0.186 nan 8.230 nan 0.000 0.417 201 T N -0.497 114.034 114.554 -0.038 0.000 2.855 201 T HA 0.008 4.359 4.350 0.001 0.000 0.314 201 T C 1.182 175.858 174.700 -0.040 0.000 1.077 201 T CA -0.538 61.540 62.100 -0.036 0.000 1.095 201 T CB 1.016 69.866 68.868 -0.029 0.000 0.987 201 T HN 0.458 nan 8.240 nan 0.000 0.546 202 L N 1.511 122.709 121.223 -0.041 0.000 2.021 202 L HA -0.117 4.223 4.340 0.001 0.000 0.215 202 L C 2.621 179.470 176.870 -0.036 0.000 1.074 202 L CA 2.080 56.895 54.840 -0.043 0.000 0.760 202 L CB -1.140 40.892 42.059 -0.045 0.000 0.889 202 L HN 0.917 nan 8.230 nan 0.000 0.433 203 E N -0.722 119.459 120.200 -0.031 0.000 2.077 203 E HA -0.249 4.102 4.350 0.001 0.000 0.193 203 E C 2.104 178.692 176.600 -0.020 0.000 0.989 203 E CA 1.491 57.876 56.400 -0.025 0.000 0.800 203 E CB -0.169 29.517 29.700 -0.022 0.000 0.746 203 E HN 0.590 nan 8.360 nan 0.000 0.452 204 E N -0.109 120.077 120.200 -0.023 0.000 2.118 204 E HA -0.179 4.172 4.350 0.001 0.000 0.195 204 E C 1.995 178.582 176.600 -0.021 0.000 0.992 204 E CA 1.608 57.996 56.400 -0.020 0.000 0.804 204 E CB 0.017 29.702 29.700 -0.024 0.000 0.741 204 E HN 0.216 nan 8.360 nan 0.000 0.458 205 T N 0.500 115.036 114.554 -0.030 0.000 2.668 205 T HA -0.132 4.218 4.350 0.001 0.000 0.262 205 T C 2.020 176.710 174.700 -0.017 0.000 1.045 205 T CA 1.189 63.268 62.100 -0.035 0.000 1.152 205 T CB -0.354 68.484 68.868 -0.049 0.000 0.864 205 T HN 0.259 nan 8.240 nan 0.000 0.419 206 A N 1.323 124.134 122.820 -0.015 0.000 1.948 206 A HA -0.202 4.119 4.320 0.001 0.000 0.220 206 A C 2.194 179.785 177.584 0.012 0.000 1.177 206 A CA 2.194 54.230 52.037 -0.001 0.000 0.636 206 A CB -0.655 18.339 19.000 -0.010 0.000 0.815 206 A HN 0.509 nan 8.150 nan 0.000 0.449 207 E N -0.630 119.574 120.200 0.006 0.000 2.072 207 E HA -0.116 4.234 4.350 0.001 0.000 0.190 207 E C 1.822 178.440 176.600 0.029 0.000 0.982 207 E CA 1.045 57.454 56.400 0.014 0.000 0.803 207 E CB -0.312 29.391 29.700 0.005 0.000 0.755 207 E HN 0.454 nan 8.360 nan 0.000 0.453 208 L N 0.346 121.583 121.223 0.023 0.000 2.042 208 L HA -0.144 4.197 4.340 0.001 0.000 0.210 208 L C 2.009 178.921 176.870 0.071 0.000 1.076 208 L CA 1.681 56.544 54.840 0.038 0.000 0.749 208 L CB -0.365 41.702 42.059 0.013 0.000 0.893 208 L HN 0.243 nan 8.230 nan 0.000 0.432 209 I N -0.554 120.050 120.570 0.056 0.000 2.286 209 I HA -0.297 3.874 4.170 0.001 0.000 0.248 209 I C 2.337 178.540 176.117 0.143 0.000 1.115 209 I CA 1.443 62.797 61.300 0.090 0.000 1.392 209 I CB -0.371 37.666 38.000 0.062 0.000 1.065 209 I HN 0.240 nan 8.210 nan 0.000 0.418 210 K N 0.723 121.181 120.400 0.098 0.000 2.155 210 K HA -0.007 4.313 4.320 0.001 0.000 0.203 210 K C 2.279 178.928 176.600 0.083 0.000 1.052 210 K CA 1.199 57.540 56.287 0.090 0.000 0.948 210 K CB -0.271 32.263 32.500 0.057 0.000 0.728 210 K HN 0.280 nan 8.250 nan 0.000 0.448 211 A N 1.182 124.050 122.820 0.080 0.000 1.908 211 A HA -0.227 4.094 4.320 0.001 0.000 0.218 211 A C 2.062 179.686 177.584 0.067 0.000 1.181 211 A CA 1.348 53.421 52.037 0.060 0.000 0.627 211 A CB -0.754 18.282 19.000 0.061 0.000 0.818 211 A HN 0.365 nan 8.150 nan 0.000 0.445 212 Y N 0.485 120.785 120.300 0.001 0.000 2.114 212 Y HA -0.194 4.357 4.550 0.001 0.000 0.284 212 Y C 2.137 178.018 175.900 -0.032 0.000 1.143 212 Y CA 1.813 59.908 58.100 -0.007 0.000 1.135 212 Y CB -0.274 38.199 38.460 0.022 0.000 0.980 212 Y HN 0.276 nan 8.280 nan 0.000 0.499 213 I N -0.183 120.461 120.570 0.123 0.000 2.194 213 I HA -0.402 3.769 4.170 0.001 0.000 0.246 213 I C 2.469 178.539 176.117 -0.079 0.000 1.093 213 I CA 1.697 63.036 61.300 0.065 0.000 1.355 213 I CB -0.489 37.609 38.000 0.164 0.000 1.046 213 I HN 0.222 nan 8.210 nan 0.000 0.413 214 R N 0.116 120.583 120.500 -0.056 0.000 2.092 214 R HA -0.155 4.186 4.340 0.001 0.000 0.231 214 R C 2.292 178.497 176.300 -0.158 0.000 1.119 214 R CA 1.120 57.176 56.100 -0.075 0.000 0.970 214 R CB -0.327 29.952 30.300 -0.035 0.000 0.864 214 R HN 0.225 nan 8.270 nan 0.000 0.440 215 L N 1.200 122.288 121.223 -0.226 0.000 2.056 215 L HA -0.136 4.205 4.340 0.001 0.000 0.207 215 L C 1.703 178.332 176.870 -0.402 0.000 1.078 215 L CA 1.770 56.441 54.840 -0.282 0.000 0.749 215 L CB -0.095 41.770 42.059 -0.324 0.000 0.901 215 L HN -0.114 nan 8.230 nan 0.000 0.433 216 K N 0.245 120.276 120.400 -0.614 0.000 2.439 216 K HA 0.140 4.461 4.320 0.001 0.000 0.197 216 K C 1.262 177.361 176.600 -0.835 0.000 1.041 216 K CA 0.722 56.462 56.287 -0.912 0.000 0.970 216 K CB -0.821 30.794 32.500 -1.476 0.000 0.773 216 K HN 0.458 nan 8.250 nan 0.000 0.479 217 G N 1.467 110.009 108.800 -0.429 0.000 2.198 217 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 217 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 217 G C -0.008 174.917 174.900 0.041 0.000 1.025 217 G CA 0.016 45.017 45.100 -0.164 0.000 0.769 217 G HN 0.094 nan 8.290 nan 0.000 0.507 218 F N 0.000 119.944 119.950 -0.010 0.000 2.286 218 F HA 0.000 4.528 4.527 0.001 0.000 0.279 218 F CA 0.000 58.008 58.000 0.014 0.000 1.383 218 F CB 0.000 39.020 39.000 0.033 0.000 1.145 218 F HN 0.000 nan 8.300 nan 0.000 0.574