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 1z2n_1_X DATA FIRST_RESID 5 DATA SEQUENCE QTVSLFIWLP ESKQKTLFIS TKNHTQFELN NIIFDVTLST ELPDKEPNAI DATA SEQUENCE ITKRTHPVGK MADEMRKYEK DHPKVLFLES SAIHDMMSSR EEINALLIKN DATA SEQUENCE NIPIPNSFSV KSKEEVIQLL QSKQLILPFI VKPENAQGTF NAHQMKIVLE DATA SEQUENCE QEGIDDIHFP CLCQHYINHN NKIVKVFCIG NTLKWQTRTS LPNVHRCGIK DATA SEQUENCE SVDFNNQHLE DILSWPEGVI DKQDIIENSA NRFGSKILED PILLNLTSEA DATA SEQUENCE EMRDLAYKVR CALGVQLCGI DFIKENEQGN PLVVDVNVFP SYGGKVDFDW DATA SEQUENCE FVEKVALCYT E 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.893 176.000 -0.179 0.000 1.003 5 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 5 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 6 T N 0.405 114.849 114.554 -0.183 0.000 2.856 6 T HA 0.742 5.115 4.350 0.037 0.000 0.283 6 T C -0.491 174.032 174.700 -0.295 0.000 1.008 6 T CA -0.577 61.372 62.100 -0.251 0.000 0.997 6 T CB 1.658 70.430 68.868 -0.160 0.000 0.992 6 T HN 0.279 nan 8.240 nan 0.000 0.454 7 V N 2.907 122.544 119.914 -0.462 0.000 2.588 7 V HA 0.588 4.731 4.120 0.037 0.000 0.304 7 V C -0.113 175.807 176.094 -0.290 0.000 1.042 7 V CA -0.973 61.068 62.300 -0.430 0.000 0.877 7 V CB 2.127 33.536 31.823 -0.690 0.000 0.996 7 V HN 1.070 nan 8.190 nan 0.000 0.425 8 S N 5.925 121.521 115.700 -0.174 0.000 2.442 8 S HA 0.812 5.304 4.470 0.037 0.000 0.297 8 S C -0.847 173.718 174.600 -0.059 0.000 1.131 8 S CA -0.681 57.477 58.200 -0.070 0.000 1.092 8 S CB 0.910 64.107 63.200 -0.006 0.000 0.998 8 S HN 0.514 nan 8.310 nan 0.000 0.478 9 L N 3.476 124.694 121.223 -0.008 0.000 2.322 9 L HA 0.602 4.965 4.340 0.037 0.000 0.281 9 L C -1.018 175.921 176.870 0.116 0.000 1.014 9 L CA -0.744 54.105 54.840 0.014 0.000 0.815 9 L CB 1.431 43.474 42.059 -0.025 0.000 1.247 9 L HN 0.740 nan 8.230 nan 0.000 0.421 10 F N 4.377 124.316 119.950 -0.019 0.000 2.427 10 F HA 0.549 5.098 4.527 0.037 0.000 0.348 10 F C -0.257 175.592 175.800 0.081 0.000 1.125 10 F CA -0.505 57.504 58.000 0.016 0.000 0.989 10 F CB 1.056 40.022 39.000 -0.057 0.000 1.165 10 F HN 0.234 nan 8.300 nan 0.000 0.442 11 I N 5.810 126.304 120.570 -0.126 0.000 2.312 11 I HA 0.084 4.277 4.170 0.037 0.000 0.291 11 I C -1.219 174.959 176.117 0.101 0.000 1.031 11 I CA -0.433 60.933 61.300 0.109 0.000 1.293 11 I CB 0.587 38.711 38.000 0.206 0.000 1.403 11 I HN 0.621 nan 8.210 nan 0.000 0.484 12 W N 9.663 131.027 121.300 0.107 0.000 2.299 12 W HA 0.666 5.349 4.660 0.037 0.000 0.319 12 W C -1.779 174.800 176.519 0.100 0.000 1.008 12 W CA -0.980 56.453 57.345 0.146 0.000 1.384 12 W CB 0.473 30.080 29.460 0.244 0.000 1.220 12 W HN 0.278 nan 8.180 nan 0.000 0.402 13 L N 8.718 129.954 121.223 0.021 0.000 2.445 13 L HA 0.512 4.875 4.340 0.037 0.000 0.262 13 L C -1.954 174.851 176.870 -0.109 0.000 0.974 13 L CA -2.257 52.490 54.840 -0.154 0.000 0.822 13 L CB 2.863 44.881 42.059 -0.069 0.000 1.339 13 L HN 0.153 nan 8.230 nan 0.000 0.409 14 P HA 0.102 nan 4.420 nan 0.000 0.272 14 P C 0.018 177.289 177.300 -0.049 0.000 1.230 14 P CA -0.186 62.862 63.100 -0.087 0.000 0.788 14 P CB 0.954 32.584 31.700 -0.117 0.000 0.949 15 E N 0.616 120.808 120.200 -0.012 0.000 2.171 15 E HA -0.199 4.174 4.350 0.037 0.000 0.197 15 E C 2.005 178.593 176.600 -0.021 0.000 0.997 15 E CA 1.996 58.395 56.400 -0.002 0.000 0.810 15 E CB -0.256 29.448 29.700 0.008 0.000 0.738 15 E HN 0.565 nan 8.360 nan 0.000 0.467 16 S N 1.287 116.964 115.700 -0.038 0.000 2.370 16 S HA -0.241 4.252 4.470 0.037 0.000 0.226 16 S C 1.964 176.513 174.600 -0.085 0.000 1.033 16 S CA 1.554 59.723 58.200 -0.051 0.000 1.011 16 S CB -0.162 63.009 63.200 -0.050 0.000 0.852 16 S HN 0.022 nan 8.310 nan 0.000 0.457 17 K N 1.276 121.601 120.400 -0.125 0.000 2.103 17 K HA 0.082 4.424 4.320 0.037 0.000 0.204 17 K C 2.426 178.919 176.600 -0.179 0.000 1.052 17 K CA 1.285 57.457 56.287 -0.192 0.000 0.945 17 K CB -0.479 31.853 32.500 -0.280 0.000 0.722 17 K HN 0.574 nan 8.250 nan 0.000 0.443 18 Q N 0.191 119.949 119.800 -0.070 0.000 2.096 18 Q HA -0.167 4.195 4.340 0.037 0.000 0.204 18 Q C 1.925 177.962 176.000 0.062 0.000 0.982 18 Q CA 1.775 57.626 55.803 0.079 0.000 0.850 18 Q CB -0.093 28.731 28.738 0.143 0.000 0.901 18 Q HN 0.272 nan 8.270 nan 0.000 0.422 19 K N -0.127 120.274 120.400 0.003 0.000 2.097 19 K HA -0.102 4.240 4.320 0.037 0.000 0.205 19 K C 2.317 178.896 176.600 -0.036 0.000 1.050 19 K CA 1.717 58.003 56.287 -0.000 0.000 0.938 19 K CB -0.070 32.424 32.500 -0.010 0.000 0.718 19 K HN 0.335 nan 8.250 nan 0.000 0.442 20 T N -0.489 114.014 114.554 -0.086 0.000 2.942 20 T HA -0.043 4.330 4.350 0.037 0.000 0.265 20 T C 1.784 176.384 174.700 -0.166 0.000 1.062 20 T CA 0.490 62.525 62.100 -0.108 0.000 1.139 20 T CB -0.060 68.740 68.868 -0.112 0.000 0.883 20 T HN 0.021 nan 8.240 nan 0.000 0.468 21 L N -0.460 120.588 121.223 -0.290 0.000 2.162 21 L HA 0.469 4.831 4.340 0.037 0.000 0.205 21 L C -0.122 176.436 176.870 -0.521 0.000 1.086 21 L CA 0.795 55.317 54.840 -0.529 0.000 0.778 21 L CB -0.148 41.346 42.059 -0.942 0.000 0.928 21 L HN 0.272 nan 8.230 nan 0.000 0.446 22 F N -1.310 118.621 119.950 -0.032 0.000 2.469 22 F HA 0.306 4.856 4.527 0.038 0.000 0.332 22 F C 1.278 177.082 175.800 0.007 0.000 1.103 22 F CA -0.810 57.201 58.000 0.019 0.000 0.979 22 F CB 1.116 40.171 39.000 0.091 0.000 1.137 22 F HN -0.203 nan 8.300 nan 0.000 0.463 23 I N 0.848 121.550 120.570 0.220 0.000 2.127 23 I HA -0.209 3.984 4.170 0.037 0.000 0.241 23 I C 0.906 177.078 176.117 0.091 0.000 1.075 23 I CA 1.332 62.698 61.300 0.109 0.000 1.334 23 I CB -0.265 37.783 38.000 0.080 0.000 1.040 23 I HN 0.622 nan 8.210 nan 0.000 0.405 24 S N -0.962 114.798 115.700 0.100 0.000 2.618 24 S HA 0.647 5.140 4.470 0.037 0.000 0.277 24 S C -0.369 174.170 174.600 -0.101 0.000 1.138 24 S CA -0.640 57.563 58.200 0.004 0.000 0.844 24 S CB 1.977 65.158 63.200 -0.032 0.000 1.127 24 S HN 0.245 nan 8.310 nan 0.000 0.474 25 T N -1.080 113.309 114.554 -0.275 0.000 2.924 25 T HA 0.739 5.112 4.350 0.037 0.000 0.291 25 T C -1.173 173.060 174.700 -0.778 0.000 1.045 25 T CA -0.958 60.719 62.100 -0.705 0.000 1.015 25 T CB 1.378 69.963 68.868 -0.473 0.000 1.103 25 T HN 0.721 nan 8.240 nan 0.000 0.496 26 K N 1.345 120.960 120.400 -1.308 0.000 2.397 26 K HA 0.408 4.751 4.320 0.037 0.000 0.253 26 K C 0.370 176.662 176.600 -0.514 0.000 0.932 26 K CA -1.007 54.849 56.287 -0.718 0.000 0.795 26 K CB 1.671 33.847 32.500 -0.539 0.000 1.159 26 K HN 0.390 nan 8.250 nan 0.000 0.424 27 N N 1.032 119.592 118.700 -0.232 0.000 2.120 27 N HA -0.146 4.617 4.740 0.037 0.000 0.188 27 N C -0.118 175.402 175.510 0.017 0.000 1.024 27 N CA 1.390 54.381 53.050 -0.099 0.000 0.852 27 N CB 0.014 38.478 38.487 -0.038 0.000 1.003 27 N HN 0.516 nan 8.380 nan 0.000 0.424 28 H N -1.220 117.816 119.070 -0.057 0.000 2.954 28 H HA 0.360 4.939 4.556 0.038 0.000 0.361 28 H C -1.394 173.969 175.328 0.058 0.000 1.122 28 H CA -0.251 55.805 56.048 0.015 0.000 1.217 28 H CB 1.882 31.652 29.762 0.013 0.000 1.776 28 H HN -0.021 nan 8.280 nan 0.000 0.533 29 T N 3.096 117.351 114.554 -0.498 0.000 2.900 29 T HA 0.322 4.694 4.350 0.037 0.000 0.303 29 T C -1.544 172.956 174.700 -0.334 0.000 1.142 29 T CA -0.594 61.369 62.100 -0.229 0.000 1.007 29 T CB 1.996 70.933 68.868 0.115 0.000 1.156 29 T HN 0.681 nan 8.240 nan 0.000 0.490 30 Q N 2.751 122.523 119.800 -0.047 0.000 2.305 30 Q HA 0.670 5.033 4.340 0.037 0.000 0.271 30 Q C -1.762 174.327 176.000 0.148 0.000 1.046 30 Q CA -0.830 54.960 55.803 -0.022 0.000 0.798 30 Q CB 1.440 30.203 28.738 0.041 0.000 1.286 30 Q HN 0.684 nan 8.270 nan 0.000 0.435 31 F N -0.412 119.563 119.950 0.042 0.000 2.668 31 F HA 0.569 5.119 4.527 0.037 0.000 0.309 31 F C -1.259 174.609 175.800 0.114 0.000 1.117 31 F CA -1.088 56.944 58.000 0.054 0.000 0.951 31 F CB 1.369 40.379 39.000 0.017 0.000 1.323 31 F HN 0.411 nan 8.300 nan 0.000 0.451 32 E N 1.706 122.077 120.200 0.285 0.000 2.175 32 E HA 0.619 4.992 4.350 0.037 0.000 0.278 32 E C -2.066 174.742 176.600 0.347 0.000 0.969 32 E CA -0.971 55.561 56.400 0.220 0.000 0.796 32 E CB 1.928 31.702 29.700 0.123 0.000 1.104 32 E HN 0.746 nan 8.360 nan 0.000 0.395 33 L N 4.920 126.367 121.223 0.373 0.000 2.470 33 L HA 0.368 4.731 4.340 0.037 0.000 0.268 33 L C -1.219 175.814 176.870 0.271 0.000 0.964 33 L CA -0.328 54.704 54.840 0.321 0.000 0.839 33 L CB 1.515 43.772 42.059 0.329 0.000 1.276 33 L HN 0.633 nan 8.230 nan 0.000 0.403 34 N N 3.674 122.472 118.700 0.162 0.000 2.725 34 N HA -0.268 4.495 4.740 0.037 0.000 0.251 34 N C 0.440 176.010 175.510 0.100 0.000 1.031 34 N CA 1.326 54.448 53.050 0.120 0.000 0.720 34 N CB -1.341 37.220 38.487 0.124 0.000 0.930 34 N HN 0.853 nan 8.380 nan 0.000 0.543 35 N N -2.190 116.558 118.700 0.081 0.000 2.878 35 N HA -0.215 4.547 4.740 0.037 0.000 0.247 35 N C -1.122 174.389 175.510 0.003 0.000 1.021 35 N CA 1.456 54.530 53.050 0.040 0.000 0.873 35 N CB -0.918 37.585 38.487 0.027 0.000 1.128 35 N HN 0.633 nan 8.380 nan 0.000 0.571 36 I N 0.872 121.445 120.570 0.005 0.000 2.441 36 I HA 0.415 4.608 4.170 0.037 0.000 0.295 36 I C 0.422 176.401 176.117 -0.230 0.000 0.994 36 I CA -0.679 60.517 61.300 -0.174 0.000 1.144 36 I CB 1.466 39.266 38.000 -0.335 0.000 1.314 36 I HN -0.023 nan 8.210 nan 0.000 0.445 37 I N 5.620 125.999 120.570 -0.318 0.000 2.312 37 I HA 0.242 4.434 4.170 0.037 0.000 0.291 37 I C -0.819 174.981 176.117 -0.528 0.000 1.031 37 I CA -0.040 61.088 61.300 -0.286 0.000 1.293 37 I CB 0.180 38.078 38.000 -0.171 0.000 1.403 37 I HN 0.315 nan 8.210 nan 0.000 0.484 38 F N 4.333 123.989 119.950 -0.491 0.000 2.404 38 F HA 0.320 4.869 4.527 0.037 0.000 0.354 38 F C 0.462 175.923 175.800 -0.566 0.000 1.122 38 F CA -0.540 57.084 58.000 -0.628 0.000 1.080 38 F CB 0.991 39.376 39.000 -1.026 0.000 1.131 38 F HN 0.396 nan 8.300 nan 0.000 0.471 39 D N 3.587 123.882 120.400 -0.175 0.000 2.349 39 D HA 0.373 5.036 4.640 0.037 0.000 0.232 39 D C -0.928 175.334 176.300 -0.065 0.000 1.071 39 D CA -0.008 53.937 54.000 -0.093 0.000 0.832 39 D CB 2.337 43.178 40.800 0.067 0.000 1.086 39 D HN 0.146 nan 8.370 nan 0.000 0.504 40 V N 2.791 122.619 119.914 -0.143 0.000 2.409 40 V HA 0.354 4.496 4.120 0.037 0.000 0.291 40 V C 0.321 176.398 176.094 -0.030 0.000 1.020 40 V CA -0.467 61.808 62.300 -0.042 0.000 0.848 40 V CB 1.938 33.776 31.823 0.025 0.000 0.990 40 V HN 0.450 nan 8.190 nan 0.000 0.430 41 T N 6.006 120.569 114.554 0.014 0.000 2.829 41 T HA 0.661 5.034 4.350 0.037 0.000 0.280 41 T C -0.787 173.742 174.700 -0.284 0.000 0.999 41 T CA -0.349 61.725 62.100 -0.043 0.000 0.983 41 T CB 1.663 70.559 68.868 0.047 0.000 0.968 41 T HN 0.451 nan 8.240 nan 0.000 0.446 42 L N 2.690 123.803 121.223 -0.184 0.000 2.322 42 L HA 0.858 5.220 4.340 0.037 0.000 0.281 42 L C -0.410 176.333 176.870 -0.211 0.000 1.014 42 L CA 0.099 54.829 54.840 -0.183 0.000 0.815 42 L CB 1.697 43.765 42.059 0.014 0.000 1.247 42 L HN 0.664 nan 8.230 nan 0.000 0.421 43 S N 1.203 116.779 115.700 -0.208 0.000 2.570 43 S HA 0.460 4.952 4.470 0.037 0.000 0.270 43 S C 0.598 175.323 174.600 0.208 0.000 1.149 43 S CA 0.124 58.327 58.200 0.006 0.000 0.837 43 S CB 1.451 64.705 63.200 0.090 0.000 1.124 43 S HN 0.865 nan 8.310 nan 0.000 0.465 44 T N -0.181 114.508 114.554 0.226 0.000 3.088 44 T HA 0.297 4.669 4.350 0.037 0.000 0.259 44 T C 0.194 175.194 174.700 0.501 0.000 1.122 44 T CA 0.331 62.599 62.100 0.279 0.000 1.095 44 T CB -0.139 68.823 68.868 0.158 0.000 0.930 44 T HN 0.463 nan 8.240 nan 0.000 0.508 45 E N 0.647 121.112 120.200 0.442 0.000 2.263 45 E HA 0.523 4.895 4.350 0.037 0.000 0.264 45 E C -0.304 176.287 176.600 -0.016 0.000 0.923 45 E CA -0.947 55.636 56.400 0.304 0.000 0.802 45 E CB 2.086 31.884 29.700 0.164 0.000 1.228 45 E HN 0.261 nan 8.360 nan 0.000 0.417 46 L N 2.947 123.848 121.223 -0.535 0.000 2.499 46 L HA 0.082 4.445 4.340 0.037 0.000 0.281 46 L C -1.767 174.690 176.870 -0.689 0.000 1.234 46 L CA -1.170 53.087 54.840 -0.972 0.000 0.839 46 L CB 0.015 41.478 42.059 -0.992 0.000 1.104 46 L HN 0.180 nan 8.230 nan 0.000 0.500 47 P HA 0.001 nan 4.420 nan 0.000 0.271 47 P C -0.361 176.681 177.300 -0.430 0.000 1.216 47 P CA -0.185 62.292 63.100 -1.038 0.000 0.771 47 P CB 0.986 31.791 31.700 -1.492 0.000 0.864 48 D N 2.520 122.788 120.400 -0.219 0.000 2.178 48 D HA -0.091 4.571 4.640 0.037 0.000 0.202 48 D C 0.012 176.264 176.300 -0.080 0.000 0.974 48 D CA 1.481 55.422 54.000 -0.098 0.000 0.841 48 D CB 0.241 41.017 40.800 -0.040 0.000 0.953 48 D HN 0.351 nan 8.370 nan 0.000 0.478 49 K N 0.489 120.825 120.400 -0.107 0.000 2.270 49 K HA 0.243 4.585 4.320 0.037 0.000 0.255 49 K C -0.622 175.919 176.600 -0.099 0.000 0.936 49 K CA -0.700 55.547 56.287 -0.066 0.000 0.809 49 K CB 2.181 34.663 32.500 -0.031 0.000 1.131 49 K HN -0.044 nan 8.250 nan 0.000 0.427 50 E N 4.669 124.846 120.200 -0.038 0.000 2.351 50 E HA 0.053 4.426 4.350 0.037 0.000 0.266 50 E C -1.915 174.677 176.600 -0.014 0.000 1.031 50 E CA -1.419 54.973 56.400 -0.013 0.000 0.911 50 E CB 0.498 30.236 29.700 0.064 0.000 0.986 50 E HN 0.283 nan 8.360 nan 0.000 0.446 51 P HA 0.180 nan 4.420 nan 0.000 0.287 51 P C -0.181 177.134 177.300 0.026 0.000 1.296 51 P CA -0.507 62.590 63.100 -0.006 0.000 0.811 51 P CB 0.820 32.519 31.700 -0.002 0.000 1.211 52 N N -0.937 117.768 118.700 0.008 0.000 2.300 52 N HA 0.078 4.840 4.740 0.037 0.000 0.179 52 N C 0.473 176.047 175.510 0.107 0.000 1.016 52 N CA 0.794 53.874 53.050 0.050 0.000 0.876 52 N CB 0.034 38.510 38.487 -0.020 0.000 0.979 52 N HN 0.518 nan 8.380 nan 0.000 0.432 53 A N 0.302 123.141 122.820 0.031 0.000 2.549 53 A HA 0.679 5.022 4.320 0.037 0.000 0.297 53 A C -1.161 176.400 177.584 -0.037 0.000 1.061 53 A CA -0.555 51.514 52.037 0.052 0.000 0.690 53 A CB 1.387 20.466 19.000 0.131 0.000 1.287 53 A HN 0.022 nan 8.150 nan 0.000 0.402 54 I N 2.768 123.210 120.570 -0.213 0.000 2.378 54 I HA 0.366 4.558 4.170 0.037 0.000 0.291 54 I C -0.888 175.167 176.117 -0.102 0.000 0.992 54 I CA -0.674 60.466 61.300 -0.267 0.000 1.154 54 I CB 1.631 39.144 38.000 -0.811 0.000 1.315 54 I HN 0.395 nan 8.210 nan 0.000 0.448 55 I N 5.043 125.696 120.570 0.139 0.000 2.330 55 I HA 0.451 4.644 4.170 0.037 0.000 0.289 55 I C 0.091 176.482 176.117 0.458 0.000 1.001 55 I CA -0.192 61.277 61.300 0.282 0.000 1.193 55 I CB 0.843 39.009 38.000 0.277 0.000 1.345 55 I HN 0.501 nan 8.210 nan 0.000 0.461 56 T N 5.246 120.139 114.554 0.564 0.000 2.942 56 T HA 0.441 4.813 4.350 0.037 0.000 0.327 56 T C -1.118 173.878 174.700 0.492 0.000 1.360 56 T CA -0.664 61.705 62.100 0.447 0.000 1.055 56 T CB 1.876 70.977 68.868 0.389 0.000 1.261 56 T HN 0.533 nan 8.240 nan 0.000 0.485 57 K N 2.791 123.205 120.400 0.024 0.000 2.358 57 K HA 0.516 4.859 4.320 0.037 0.000 0.260 57 K C -0.322 176.185 176.600 -0.156 0.000 0.956 57 K CA -0.807 55.496 56.287 0.027 0.000 0.834 57 K CB 0.997 33.228 32.500 -0.448 0.000 1.102 57 K HN 0.558 nan 8.250 nan 0.000 0.431 58 R N 3.544 123.921 120.500 -0.204 0.000 2.370 58 R HA 0.084 4.446 4.340 0.037 0.000 0.309 58 R C -0.072 176.090 176.300 -0.230 0.000 1.059 58 R CA 0.291 56.167 56.100 -0.374 0.000 0.981 58 R CB 0.416 30.354 30.300 -0.603 0.000 0.972 58 R HN 0.863 nan 8.270 nan 0.000 0.437 59 T N 3.342 117.717 114.554 -0.299 0.000 2.737 59 T HA -0.056 4.317 4.350 0.037 0.000 0.265 59 T C 0.292 174.642 174.700 -0.585 0.000 1.038 59 T CA 1.139 62.979 62.100 -0.434 0.000 1.144 59 T CB -0.122 68.466 68.868 -0.465 0.000 0.866 59 T HN 0.575 nan 8.240 nan 0.000 0.434 60 H N -0.647 118.401 119.070 -0.035 0.000 2.851 60 H HA 0.243 4.821 4.556 0.037 0.000 0.372 60 H C -1.956 173.372 175.328 0.001 0.000 1.158 60 H CA -2.189 53.860 56.048 0.001 0.000 1.159 60 H CB 1.910 31.675 29.762 0.006 0.000 1.757 60 H HN -0.073 nan 8.280 nan 0.000 0.546 61 P HA -0.096 nan 4.420 nan 0.000 0.222 61 P C 0.452 177.798 177.300 0.077 0.000 1.147 61 P CA 0.838 63.992 63.100 0.091 0.000 0.790 61 P CB 0.627 32.379 31.700 0.088 0.000 0.780 62 V N -4.613 115.353 119.914 0.088 0.000 2.789 62 V HA 0.947 5.089 4.120 0.037 0.000 0.311 62 V C -0.171 175.962 176.094 0.065 0.000 1.073 62 V CA -0.243 62.095 62.300 0.063 0.000 0.921 62 V CB 1.317 33.166 31.823 0.044 0.000 1.009 62 V HN 0.411 nan 8.190 nan 0.000 0.426 63 G N 2.697 111.532 108.800 0.058 0.000 2.334 63 G HA2 0.024 4.007 3.960 0.037 0.000 0.315 63 G HA3 0.024 4.007 3.960 0.037 0.000 0.315 63 G C 0.000 174.946 174.900 0.076 0.000 1.284 63 G CA -0.032 45.103 45.100 0.059 0.000 0.985 63 G HN 1.074 nan 8.290 nan 0.000 0.504 64 K N -0.593 119.856 120.400 0.082 0.000 2.009 64 K HA -0.077 4.266 4.320 0.037 0.000 0.210 64 K C 2.655 179.340 176.600 0.142 0.000 1.049 64 K CA 2.181 58.531 56.287 0.105 0.000 0.929 64 K CB -0.255 32.307 32.500 0.103 0.000 0.714 64 K HN 0.496 nan 8.250 nan 0.000 0.440 65 M N 0.280 119.956 119.600 0.126 0.000 2.080 65 M HA -0.185 4.317 4.480 0.037 0.000 0.260 65 M C 2.064 178.449 176.300 0.142 0.000 1.068 65 M CA 1.927 57.306 55.300 0.132 0.000 1.109 65 M CB -0.179 32.379 32.600 -0.070 0.000 1.342 65 M HN 0.308 nan 8.290 nan 0.000 0.405 66 A N 0.398 123.264 122.820 0.077 0.000 1.908 66 A HA -0.222 4.120 4.320 0.037 0.000 0.218 66 A C 1.665 179.310 177.584 0.102 0.000 1.181 66 A CA 2.244 54.319 52.037 0.064 0.000 0.627 66 A CB -0.979 18.050 19.000 0.049 0.000 0.818 66 A HN 0.585 nan 8.150 nan 0.000 0.445 67 D N -0.431 120.035 120.400 0.110 0.000 2.097 67 D HA -0.105 4.558 4.640 0.037 0.000 0.197 67 D C 1.951 178.336 176.300 0.141 0.000 0.984 67 D CA 1.383 55.446 54.000 0.106 0.000 0.826 67 D CB -0.464 40.390 40.800 0.090 0.000 0.973 67 D HN 0.642 nan 8.370 nan 0.000 0.460 68 E N 0.151 120.470 120.200 0.198 0.000 2.085 68 E HA -0.172 4.201 4.350 0.037 0.000 0.194 68 E C 2.087 178.853 176.600 0.277 0.000 0.994 68 E CA 0.659 57.202 56.400 0.238 0.000 0.801 68 E CB -0.101 29.794 29.700 0.325 0.000 0.743 68 E HN 0.215 nan 8.360 nan 0.000 0.453 69 M N 0.470 120.284 119.600 0.358 0.000 2.086 69 M HA -0.189 4.313 4.480 0.037 0.000 0.261 69 M C 2.218 178.599 176.300 0.136 0.000 1.067 69 M CA 1.585 57.091 55.300 0.345 0.000 1.116 69 M CB 0.087 32.881 32.600 0.323 0.000 1.348 69 M HN -0.080 nan 8.290 nan 0.000 0.407 70 R N -0.206 120.349 120.500 0.093 0.000 2.081 70 R HA -0.192 4.170 4.340 0.037 0.000 0.235 70 R C 2.246 178.577 176.300 0.052 0.000 1.131 70 R CA 1.670 57.792 56.100 0.037 0.000 0.960 70 R CB -0.384 29.939 30.300 0.039 0.000 0.856 70 R HN 0.222 nan 8.270 nan 0.000 0.436 71 K N 0.327 120.783 120.400 0.093 0.000 2.026 71 K HA -0.195 4.148 4.320 0.037 0.000 0.208 71 K C 1.865 178.536 176.600 0.120 0.000 1.048 71 K CA 1.452 57.790 56.287 0.086 0.000 0.929 71 K CB -0.558 31.999 32.500 0.095 0.000 0.713 71 K HN 0.141 nan 8.250 nan 0.000 0.439 72 Y N 1.488 121.841 120.300 0.088 0.000 2.165 72 Y HA -0.203 4.369 4.550 0.037 0.000 0.286 72 Y C 1.799 177.833 175.900 0.223 0.000 1.155 72 Y CA 2.204 60.417 58.100 0.188 0.000 1.164 72 Y CB 0.056 38.565 38.460 0.081 0.000 0.978 72 Y HN 0.253 nan 8.280 nan 0.000 0.513 73 E N -0.015 120.288 120.200 0.172 0.000 2.051 73 E HA -0.273 4.100 4.350 0.037 0.000 0.192 73 E C 2.160 178.768 176.600 0.013 0.000 0.991 73 E CA 1.464 57.867 56.400 0.006 0.000 0.799 73 E CB -0.185 29.361 29.700 -0.256 0.000 0.748 73 E HN 0.383 nan 8.360 nan 0.000 0.449 74 K N 0.790 121.183 120.400 -0.011 0.000 2.057 74 K HA -0.180 4.162 4.320 0.037 0.000 0.207 74 K C 1.209 177.757 176.600 -0.088 0.000 1.049 74 K CA 1.757 58.023 56.287 -0.035 0.000 0.931 74 K CB 0.166 32.649 32.500 -0.028 0.000 0.714 74 K HN -0.044 nan 8.250 nan 0.000 0.440 75 D N -0.660 119.647 120.400 -0.155 0.000 2.349 75 D HA -0.006 4.657 4.640 0.037 0.000 0.215 75 D C -0.162 175.721 176.300 -0.694 0.000 1.016 75 D CA 0.667 54.439 54.000 -0.380 0.000 0.870 75 D CB 0.286 40.831 40.800 -0.426 0.000 0.917 75 D HN 0.346 nan 8.370 nan 0.000 0.524 76 H N -0.173 118.751 119.070 -0.245 0.000 2.379 76 H HA 0.155 4.733 4.556 0.037 0.000 0.229 76 H C -1.798 173.523 175.328 -0.013 0.000 1.423 76 H CA -1.126 54.806 56.048 -0.194 0.000 1.375 76 H CB 1.364 30.874 29.762 -0.420 0.000 1.592 76 H HN 0.029 nan 8.280 nan 0.000 0.507 77 P HA -0.101 nan 4.420 nan 0.000 0.225 77 P C 1.021 178.395 177.300 0.125 0.000 1.148 77 P CA 0.806 63.956 63.100 0.084 0.000 0.779 77 P CB 0.403 32.122 31.700 0.030 0.000 0.780 78 K N -0.494 119.982 120.400 0.127 0.000 2.418 78 K HA 0.101 4.443 4.320 0.037 0.000 0.195 78 K C 0.509 177.221 176.600 0.186 0.000 1.035 78 K CA 0.107 56.474 56.287 0.132 0.000 1.003 78 K CB 0.106 32.665 32.500 0.098 0.000 0.793 78 K HN 0.021 nan 8.250 nan 0.000 0.494 79 V N 3.016 123.084 119.914 0.257 0.000 2.470 79 V HA 0.014 4.156 4.120 0.037 0.000 0.276 79 V C -0.056 176.260 176.094 0.370 0.000 1.040 79 V CA -0.530 61.952 62.300 0.303 0.000 1.008 79 V CB 0.550 32.614 31.823 0.403 0.000 0.990 79 V HN 0.134 nan 8.190 nan 0.000 0.477 80 L N 6.700 128.098 121.223 0.291 0.000 2.360 80 L HA 0.407 4.770 4.340 0.037 0.000 0.276 80 L C -0.617 176.434 176.870 0.302 0.000 1.121 80 L CA 0.589 55.612 54.840 0.305 0.000 0.845 80 L CB 0.063 42.283 42.059 0.269 0.000 1.143 80 L HN 0.420 nan 8.230 nan 0.000 0.452 81 F N 5.868 125.940 119.950 0.203 0.000 2.415 81 F HA 0.464 5.014 4.527 0.038 0.000 0.348 81 F C -0.139 175.787 175.800 0.210 0.000 1.119 81 F CA -0.363 57.774 58.000 0.229 0.000 1.069 81 F CB 1.196 40.344 39.000 0.246 0.000 1.124 81 F HN 0.276 nan 8.300 nan 0.000 0.472 82 L N 5.116 126.517 121.223 0.296 0.000 2.408 82 L HA 0.418 4.780 4.340 0.037 0.000 0.257 82 L C -0.536 176.543 176.870 0.347 0.000 1.053 82 L CA -0.373 54.614 54.840 0.244 0.000 0.922 82 L CB 0.470 42.600 42.059 0.118 0.000 1.261 82 L HN 0.484 nan 8.230 nan 0.000 0.458 83 E N 1.075 121.564 120.200 0.481 0.000 2.299 83 E HA 0.435 4.807 4.350 0.037 0.000 0.265 83 E C -0.416 176.543 176.600 0.599 0.000 0.911 83 E CA -0.432 56.215 56.400 0.410 0.000 0.789 83 E CB 2.436 32.239 29.700 0.172 0.000 1.246 83 E HN 0.434 nan 8.360 nan 0.000 0.427 84 S N 0.032 115.998 115.700 0.444 0.000 2.608 84 S HA 0.126 4.619 4.470 0.037 0.000 0.261 84 S C 1.124 175.914 174.600 0.318 0.000 1.314 84 S CA -0.248 58.140 58.200 0.313 0.000 0.992 84 S CB 1.017 64.323 63.200 0.176 0.000 0.935 84 S HN 0.368 nan 8.310 nan 0.000 0.564 85 S N 1.292 117.055 115.700 0.104 0.000 2.370 85 S HA -0.090 4.402 4.470 0.037 0.000 0.226 85 S C 2.264 176.945 174.600 0.135 0.000 1.033 85 S CA 1.228 59.484 58.200 0.094 0.000 1.011 85 S CB -1.124 62.080 63.200 0.007 0.000 0.852 85 S HN 0.911 nan 8.310 nan 0.000 0.457 86 A N 1.682 124.560 122.820 0.097 0.000 1.902 86 A HA -0.056 4.286 4.320 0.037 0.000 0.217 86 A C 2.011 179.656 177.584 0.101 0.000 1.181 86 A CA 1.111 53.199 52.037 0.084 0.000 0.623 86 A CB -0.563 18.472 19.000 0.058 0.000 0.818 86 A HN 0.403 nan 8.150 nan 0.000 0.443 87 I N -0.410 120.234 120.570 0.124 0.000 2.252 87 I HA -0.199 3.994 4.170 0.037 0.000 0.245 87 I C 2.315 178.480 176.117 0.080 0.000 1.102 87 I CA 1.439 62.792 61.300 0.088 0.000 1.385 87 I CB -1.704 36.341 38.000 0.076 0.000 1.064 87 I HN 0.457 nan 8.210 nan 0.000 0.414 88 H N 0.703 119.825 119.070 0.087 0.000 2.352 88 H HA -0.168 4.410 4.556 0.037 0.000 0.299 88 H C 1.806 177.169 175.328 0.059 0.000 1.097 88 H CA 1.726 57.822 56.048 0.081 0.000 1.311 88 H CB 0.056 29.869 29.762 0.085 0.000 1.377 88 H HN 0.333 nan 8.280 nan 0.000 0.504 89 D N 0.559 121.067 120.400 0.179 0.000 2.097 89 D HA -0.150 4.512 4.640 0.037 0.000 0.195 89 D C 2.331 178.676 176.300 0.075 0.000 0.989 89 D CA 0.558 54.623 54.000 0.108 0.000 0.827 89 D CB -0.320 40.531 40.800 0.084 0.000 0.966 89 D HN 0.229 nan 8.370 nan 0.000 0.456 90 M N -0.009 119.630 119.600 0.064 0.000 2.117 90 M HA -0.086 4.417 4.480 0.037 0.000 0.262 90 M C 1.725 178.045 176.300 0.033 0.000 1.065 90 M CA 1.320 56.644 55.300 0.041 0.000 1.114 90 M CB -0.344 32.276 32.600 0.033 0.000 1.361 90 M HN -0.007 nan 8.290 nan 0.000 0.408 91 M N -0.098 119.522 119.600 0.033 0.000 2.619 91 M HA -0.051 4.452 4.480 0.037 0.000 0.251 91 M C 1.708 178.026 176.300 0.031 0.000 1.106 91 M CA 1.050 56.362 55.300 0.020 0.000 1.086 91 M CB -0.328 32.270 32.600 -0.003 0.000 1.465 91 M HN 0.433 nan 8.290 nan 0.000 0.506 92 S N -1.414 114.314 115.700 0.048 0.000 2.593 92 S HA 0.060 4.552 4.470 0.037 0.000 0.217 92 S C 0.788 175.404 174.600 0.026 0.000 0.966 92 S CA -0.356 57.871 58.200 0.045 0.000 0.914 92 S CB 0.032 63.273 63.200 0.068 0.000 0.776 92 S HN 0.257 nan 8.310 nan 0.000 0.523 93 S N 1.091 116.806 115.700 0.025 0.000 2.474 93 S HA 0.455 4.948 4.470 0.037 0.000 0.321 93 S C 1.076 175.684 174.600 0.013 0.000 1.080 93 S CA -0.888 57.324 58.200 0.020 0.000 1.106 93 S CB 0.675 63.890 63.200 0.025 0.000 0.984 93 S HN 0.277 nan 8.310 nan 0.000 0.464 94 R N 3.176 123.682 120.500 0.009 0.000 2.105 94 R HA -0.113 4.250 4.340 0.037 0.000 0.239 94 R C 1.920 178.225 176.300 0.008 0.000 1.135 94 R CA 1.771 57.875 56.100 0.007 0.000 0.967 94 R CB -0.667 29.638 30.300 0.009 0.000 0.861 94 R HN 0.875 nan 8.270 nan 0.000 0.442 95 E N 1.061 121.271 120.200 0.016 0.000 2.051 95 E HA -0.188 4.184 4.350 0.037 0.000 0.192 95 E C 1.610 178.213 176.600 0.006 0.000 0.991 95 E CA 1.304 57.712 56.400 0.015 0.000 0.799 95 E CB 0.138 29.854 29.700 0.026 0.000 0.748 95 E HN 0.414 nan 8.360 nan 0.000 0.449 96 E N 0.294 120.499 120.200 0.010 0.000 2.072 96 E HA -0.168 4.204 4.350 0.037 0.000 0.191 96 E C 2.384 178.984 176.600 0.000 0.000 0.985 96 E CA 1.329 57.733 56.400 0.007 0.000 0.801 96 E CB -0.319 29.389 29.700 0.014 0.000 0.750 96 E HN 0.518 nan 8.360 nan 0.000 0.452 97 I N -0.074 120.496 120.570 0.000 0.000 2.179 97 I HA -0.223 3.969 4.170 0.037 0.000 0.242 97 I C 1.855 177.963 176.117 -0.015 0.000 1.088 97 I CA 1.448 62.745 61.300 -0.005 0.000 1.357 97 I CB -0.326 37.673 38.000 -0.002 0.000 1.051 97 I HN -0.085 nan 8.210 nan 0.000 0.409 98 N N 1.628 120.318 118.700 -0.018 0.000 2.244 98 N HA -0.068 4.694 4.740 0.037 0.000 0.183 98 N C 2.047 177.533 175.510 -0.040 0.000 1.016 98 N CA 1.530 54.560 53.050 -0.033 0.000 0.866 98 N CB -0.215 38.248 38.487 -0.040 0.000 0.980 98 N HN 0.583 nan 8.380 nan 0.000 0.430 99 A N 1.546 124.348 122.820 -0.030 0.000 1.908 99 A HA -0.087 4.256 4.320 0.037 0.000 0.218 99 A C 2.355 179.922 177.584 -0.028 0.000 1.181 99 A CA 0.998 53.017 52.037 -0.029 0.000 0.627 99 A CB -0.672 18.318 19.000 -0.016 0.000 0.818 99 A HN 0.182 nan 8.150 nan 0.000 0.445 100 L N -0.777 120.432 121.223 -0.024 0.000 2.109 100 L HA -0.105 4.257 4.340 0.037 0.000 0.207 100 L C 2.522 179.373 176.870 -0.032 0.000 1.086 100 L CA 0.701 55.526 54.840 -0.025 0.000 0.760 100 L CB -0.434 41.612 42.059 -0.020 0.000 0.910 100 L HN 0.373 nan 8.230 nan 0.000 0.437 101 L N -0.411 120.792 121.223 -0.034 0.000 2.017 101 L HA -0.238 4.124 4.340 0.037 0.000 0.208 101 L C 2.484 179.328 176.870 -0.045 0.000 1.073 101 L CA 1.417 56.233 54.840 -0.040 0.000 0.745 101 L CB -0.449 41.587 42.059 -0.039 0.000 0.894 101 L HN 0.213 nan 8.230 nan 0.000 0.432 102 I N -0.008 120.533 120.570 -0.049 0.000 2.179 102 I HA -0.323 3.870 4.170 0.037 0.000 0.242 102 I C 2.699 178.791 176.117 -0.043 0.000 1.088 102 I CA 1.420 62.688 61.300 -0.054 0.000 1.357 102 I CB -0.332 37.628 38.000 -0.067 0.000 1.051 102 I HN 0.244 nan 8.210 nan 0.000 0.409 103 K N 0.882 121.260 120.400 -0.036 0.000 2.209 103 K HA -0.148 4.194 4.320 0.037 0.000 0.204 103 K C 1.203 177.786 176.600 -0.028 0.000 1.048 103 K CA 1.283 57.552 56.287 -0.029 0.000 0.940 103 K CB 0.017 32.503 32.500 -0.024 0.000 0.729 103 K HN 0.351 nan 8.250 nan 0.000 0.451 104 N N 1.395 120.075 118.700 -0.032 0.000 2.251 104 N HA 0.018 4.781 4.740 0.037 0.000 0.217 104 N C -0.817 174.673 175.510 -0.033 0.000 1.124 104 N CA 0.091 53.122 53.050 -0.032 0.000 0.843 104 N CB 0.470 38.934 38.487 -0.038 0.000 1.024 104 N HN 0.196 nan 8.380 nan 0.000 0.501 105 N N 0.719 119.398 118.700 -0.035 0.000 2.740 105 N HA -0.186 4.577 4.740 0.037 0.000 0.248 105 N C -0.673 174.811 175.510 -0.043 0.000 1.062 105 N CA 0.663 53.691 53.050 -0.037 0.000 0.704 105 N CB -1.535 36.935 38.487 -0.029 0.000 0.968 105 N HN 0.408 nan 8.380 nan 0.000 0.547 106 I N 1.159 121.700 120.570 -0.048 0.000 2.307 106 I HA 0.233 4.426 4.170 0.037 0.000 0.289 106 I C -1.931 174.149 176.117 -0.061 0.000 1.021 106 I CA -1.800 59.465 61.300 -0.058 0.000 1.224 106 I CB 1.186 39.152 38.000 -0.055 0.000 1.376 106 I HN -0.266 nan 8.210 nan 0.000 0.470 107 P HA 0.109 nan 4.420 nan 0.000 0.262 107 P C -0.736 176.529 177.300 -0.058 0.000 1.182 107 P CA 0.319 63.381 63.100 -0.064 0.000 0.761 107 P CB 0.283 31.941 31.700 -0.071 0.000 0.795 108 I N 0.535 121.076 120.570 -0.048 0.000 3.074 108 I HA 0.714 4.907 4.170 0.037 0.000 0.310 108 I C -2.807 173.295 176.117 -0.025 0.000 1.153 108 I CA -3.438 57.840 61.300 -0.038 0.000 0.993 108 I CB 2.121 40.093 38.000 -0.046 0.000 1.237 108 I HN 0.039 nan 8.210 nan 0.000 0.443 109 P HA 0.120 nan 4.420 nan 0.000 0.269 109 P C -0.845 176.467 177.300 0.020 0.000 1.215 109 P CA -0.181 62.945 63.100 0.043 0.000 0.780 109 P CB 0.317 32.055 31.700 0.062 0.000 0.898 110 N N 1.123 119.847 118.700 0.040 0.000 2.411 110 N HA 0.065 4.827 4.740 0.037 0.000 0.261 110 N C -0.832 174.610 175.510 -0.114 0.000 1.248 110 N CA 0.868 53.878 53.050 -0.067 0.000 0.885 110 N CB -0.222 38.273 38.487 0.012 0.000 1.062 110 N HN 0.201 nan 8.380 nan 0.000 0.471 111 S N 2.050 117.494 115.700 -0.427 0.000 2.549 111 S HA 0.674 5.167 4.470 0.037 0.000 0.280 111 S C -1.328 172.837 174.600 -0.726 0.000 1.109 111 S CA -0.557 57.442 58.200 -0.334 0.000 0.905 111 S CB 0.866 63.969 63.200 -0.161 0.000 1.081 111 S HN 0.399 nan 8.310 nan 0.000 0.477 112 F N 0.723 120.666 119.950 -0.011 0.000 2.573 112 F HA 0.426 4.948 4.527 -0.007 0.000 0.316 112 F C 0.231 176.033 175.800 0.003 0.000 1.148 112 F CA -0.656 57.334 58.000 -0.018 0.000 0.940 112 F CB 1.909 40.879 39.000 -0.051 0.000 1.214 112 F HN 0.358 nan 8.300 nan 0.000 0.448 113 S N 2.789 118.582 115.700 0.155 0.000 2.452 113 S HA 0.676 5.168 4.470 0.037 0.000 0.284 113 S C -0.363 174.321 174.600 0.141 0.000 1.171 113 S CA -0.683 57.591 58.200 0.123 0.000 1.064 113 S CB 0.922 64.167 63.200 0.075 0.000 0.967 113 S HN 0.500 nan 8.310 nan 0.000 0.484 114 V N 1.928 121.942 119.914 0.166 0.000 3.001 114 V HA 0.658 4.801 4.120 0.037 0.000 0.314 114 V C -0.145 176.080 176.094 0.218 0.000 1.099 114 V CA -0.969 61.435 62.300 0.173 0.000 0.989 114 V CB 1.993 33.943 31.823 0.212 0.000 1.040 114 V HN 0.773 nan 8.190 nan 0.000 0.434 115 K N 1.248 121.702 120.400 0.090 0.000 2.440 115 K HA 0.421 4.764 4.320 0.037 0.000 0.207 115 K C 0.329 176.749 176.600 -0.300 0.000 1.112 115 K CA 0.690 56.997 56.287 0.034 0.000 1.036 115 K CB 1.038 33.537 32.500 -0.001 0.000 0.935 115 K HN 0.996 nan 8.250 nan 0.000 0.564 116 S N -0.952 114.349 115.700 -0.666 0.000 2.615 116 S HA 0.288 4.780 4.470 0.037 0.000 0.269 116 S C 0.105 174.068 174.600 -1.061 0.000 1.161 116 S CA -0.967 56.529 58.200 -1.173 0.000 0.817 116 S CB 1.961 64.859 63.200 -0.504 0.000 1.131 116 S HN -0.002 nan 8.310 nan 0.000 0.467 117 K N 0.337 120.248 120.400 -0.815 0.000 2.097 117 K HA -0.093 4.250 4.320 0.037 0.000 0.206 117 K C 1.483 178.021 176.600 -0.104 0.000 1.049 117 K CA 1.852 58.029 56.287 -0.185 0.000 0.933 117 K CB -0.344 32.147 32.500 -0.016 0.000 0.717 117 K HN 0.657 nan 8.250 nan 0.000 0.442 118 E N 0.854 120.967 120.200 -0.145 0.000 2.097 118 E HA -0.206 4.166 4.350 0.037 0.000 0.196 118 E C 1.716 178.265 176.600 -0.085 0.000 1.000 118 E CA 1.667 58.011 56.400 -0.093 0.000 0.804 118 E CB 0.016 29.659 29.700 -0.095 0.000 0.740 118 E HN 0.386 nan 8.360 nan 0.000 0.454 119 E N -0.121 120.014 120.200 -0.109 0.000 2.047 119 E HA -0.142 4.231 4.350 0.037 0.000 0.191 119 E C 2.182 178.733 176.600 -0.082 0.000 0.987 119 E CA 1.316 57.665 56.400 -0.085 0.000 0.799 119 E CB -0.093 29.562 29.700 -0.075 0.000 0.752 119 E HN 0.104 nan 8.360 nan 0.000 0.449 120 V N 2.105 121.997 119.914 -0.036 0.000 2.332 120 V HA -0.260 3.882 4.120 0.037 0.000 0.248 120 V C 2.353 178.410 176.094 -0.061 0.000 1.055 120 V CA 1.260 63.539 62.300 -0.034 0.000 1.038 120 V CB -0.422 31.480 31.823 0.130 0.000 0.651 120 V HN 0.286 nan 8.190 nan 0.000 0.450 121 I N 0.028 120.584 120.570 -0.023 0.000 2.163 121 I HA -0.249 3.943 4.170 0.037 0.000 0.243 121 I C 2.637 178.720 176.117 -0.057 0.000 1.085 121 I CA 1.779 63.066 61.300 -0.023 0.000 1.347 121 I CB -1.086 36.907 38.000 -0.010 0.000 1.044 121 I HN 0.433 nan 8.210 nan 0.000 0.408 122 Q N 1.064 120.820 119.800 -0.074 0.000 2.084 122 Q HA -0.171 4.192 4.340 0.037 0.000 0.202 122 Q C 2.364 178.288 176.000 -0.127 0.000 0.978 122 Q CA 1.465 57.218 55.803 -0.084 0.000 0.844 122 Q CB -0.191 28.501 28.738 -0.076 0.000 0.898 122 Q HN 0.505 nan 8.270 nan 0.000 0.426 123 L N 0.174 121.279 121.223 -0.197 0.000 2.083 123 L HA -0.186 4.176 4.340 0.037 0.000 0.209 123 L C 2.544 179.253 176.870 -0.269 0.000 1.083 123 L CA 0.706 55.348 54.840 -0.330 0.000 0.752 123 L CB -0.391 41.324 42.059 -0.573 0.000 0.899 123 L HN 0.189 nan 8.230 nan 0.000 0.433 124 L N -0.789 120.324 121.223 -0.183 0.000 2.027 124 L HA -0.194 4.168 4.340 0.037 0.000 0.206 124 L C 2.768 179.600 176.870 -0.063 0.000 1.074 124 L CA 1.134 55.914 54.840 -0.099 0.000 0.745 124 L CB -0.577 41.467 42.059 -0.026 0.000 0.898 124 L HN 0.353 nan 8.230 nan 0.000 0.433 125 Q N 0.320 120.085 119.800 -0.057 0.000 2.167 125 Q HA -0.183 4.179 4.340 0.037 0.000 0.202 125 Q C 2.080 178.055 176.000 -0.042 0.000 0.970 125 Q CA 1.956 57.736 55.803 -0.038 0.000 0.855 125 Q CB 0.030 28.749 28.738 -0.033 0.000 0.911 125 Q HN 0.567 nan 8.270 nan 0.000 0.438 126 S N -0.536 115.127 115.700 -0.062 0.000 2.593 126 S HA 0.106 4.598 4.470 0.037 0.000 0.217 126 S C 0.309 174.877 174.600 -0.053 0.000 0.966 126 S CA 0.194 58.361 58.200 -0.055 0.000 0.914 126 S CB 0.028 63.191 63.200 -0.062 0.000 0.776 126 S HN 0.387 nan 8.310 nan 0.000 0.523 127 K N 0.176 120.540 120.400 -0.060 0.000 3.230 127 K HA -0.248 4.094 4.320 0.037 0.000 0.285 127 K C 0.830 177.399 176.600 -0.050 0.000 1.196 127 K CA 1.057 57.317 56.287 -0.045 0.000 0.838 127 K CB -1.823 30.665 32.500 -0.021 0.000 1.262 127 K HN 0.586 nan 8.250 nan 0.000 0.492 128 Q N 0.057 119.795 119.800 -0.103 0.000 2.089 128 Q HA 0.031 4.394 4.340 0.037 0.000 0.195 128 Q C 0.623 176.559 176.000 -0.107 0.000 0.963 128 Q CA 0.545 56.296 55.803 -0.086 0.000 0.834 128 Q CB 0.151 28.773 28.738 -0.193 0.000 0.906 128 Q HN 0.301 nan 8.270 nan 0.000 0.452 129 L N 1.967 122.988 121.223 -0.337 0.000 2.265 129 L HA 0.243 4.605 4.340 0.037 0.000 0.288 129 L C -0.949 175.890 176.870 -0.053 0.000 1.058 129 L CA -0.090 54.596 54.840 -0.256 0.000 0.809 129 L CB 0.648 42.359 42.059 -0.580 0.000 1.179 129 L HN -0.011 nan 8.230 nan 0.000 0.429 130 I N 6.224 126.845 120.570 0.085 0.000 2.377 130 I HA 0.277 4.469 4.170 0.037 0.000 0.293 130 I C 0.162 176.525 176.117 0.410 0.000 0.987 130 I CA -0.602 60.783 61.300 0.142 0.000 1.185 130 I CB 1.369 39.337 38.000 -0.053 0.000 1.341 130 I HN 0.556 nan 8.210 nan 0.000 0.455 131 L N 7.616 129.045 121.223 0.344 0.000 2.452 131 L HA 0.260 4.622 4.340 0.037 0.000 0.267 131 L C -1.801 175.252 176.870 0.305 0.000 1.188 131 L CA -1.338 53.708 54.840 0.344 0.000 0.821 131 L CB 0.096 42.270 42.059 0.192 0.000 1.102 131 L HN 0.409 nan 8.230 nan 0.000 0.470 132 P HA 0.239 nan 4.420 nan 0.000 0.274 132 P C -1.215 176.201 177.300 0.193 0.000 1.246 132 P CA -0.179 62.946 63.100 0.042 0.000 0.795 132 P CB 0.704 32.319 31.700 -0.141 0.000 1.006 133 F N -0.794 119.198 119.950 0.070 0.000 2.588 133 F HA 0.665 5.225 4.527 0.055 0.000 0.310 133 F C -0.894 174.976 175.800 0.118 0.000 1.082 133 F CA -1.651 56.426 58.000 0.129 0.000 0.929 133 F CB 0.959 40.060 39.000 0.169 0.000 1.254 133 F HN 0.167 nan 8.300 nan 0.000 0.455 134 I N 2.853 123.636 120.570 0.355 0.000 2.428 134 I HA 0.619 4.811 4.170 0.037 0.000 0.296 134 I C -1.189 175.090 176.117 0.270 0.000 0.985 134 I CA -1.011 60.444 61.300 0.258 0.000 1.260 134 I CB 1.504 39.708 38.000 0.341 0.000 1.389 134 I HN 0.576 nan 8.210 nan 0.000 0.484 135 V N 7.622 127.618 119.914 0.137 0.000 2.357 135 V HA 0.391 4.534 4.120 0.037 0.000 0.284 135 V C -0.430 175.663 176.094 -0.000 0.000 1.018 135 V CA -0.675 61.685 62.300 0.099 0.000 0.841 135 V CB 1.180 33.020 31.823 0.029 0.000 0.991 135 V HN 0.636 nan 8.190 nan 0.000 0.437 136 K N 5.816 126.223 120.400 0.013 0.000 2.292 136 K HA 0.529 4.872 4.320 0.037 0.000 0.257 136 K C -2.859 173.714 176.600 -0.045 0.000 0.940 136 K CA -1.972 54.293 56.287 -0.036 0.000 0.811 136 K CB 2.203 34.699 32.500 -0.007 0.000 1.120 136 K HN 0.305 nan 8.250 nan 0.000 0.428 137 P HA -0.095 nan 4.420 nan 0.000 0.266 137 P C 0.396 177.678 177.300 -0.030 0.000 1.195 137 P CA 0.235 63.301 63.100 -0.056 0.000 0.768 137 P CB 0.734 32.383 31.700 -0.084 0.000 0.838 138 E N 3.859 124.062 120.200 0.005 0.000 2.085 138 E HA -0.251 4.122 4.350 0.037 0.000 0.194 138 E C 0.258 176.860 176.600 0.004 0.000 0.994 138 E CA 1.411 57.822 56.400 0.019 0.000 0.801 138 E CB -0.611 29.116 29.700 0.046 0.000 0.743 138 E HN 0.456 nan 8.360 nan 0.000 0.453 139 N N -0.811 117.888 118.700 -0.001 0.000 2.401 139 N HA 0.248 5.010 4.740 0.037 0.000 0.255 139 N C -0.231 175.247 175.510 -0.052 0.000 1.110 139 N CA 0.335 53.380 53.050 -0.007 0.000 0.949 139 N CB 0.780 39.273 38.487 0.009 0.000 1.110 139 N HN 0.273 nan 8.380 nan 0.000 0.490 140 A N 3.068 125.855 122.820 -0.056 0.000 2.303 140 A HA 0.080 4.422 4.320 0.037 0.000 0.217 140 A C 0.476 177.964 177.584 -0.159 0.000 1.205 140 A CA 0.358 52.323 52.037 -0.120 0.000 0.875 140 A CB 0.352 19.312 19.000 -0.067 0.000 0.910 140 A HN 0.638 nan 8.150 nan 0.000 0.501 141 Q N -1.380 118.383 119.800 -0.062 0.000 2.359 141 Q HA 0.473 4.835 4.340 0.037 0.000 0.274 141 Q C 0.211 176.251 176.000 0.067 0.000 1.074 141 Q CA 0.338 56.148 55.803 0.013 0.000 0.810 141 Q CB 1.846 30.623 28.738 0.065 0.000 1.342 141 Q HN 0.891 nan 8.270 nan 0.000 0.427 142 G N 1.853 110.735 108.800 0.137 0.000 2.218 142 G HA2 -0.217 3.766 3.960 0.037 0.000 0.216 142 G HA3 -0.217 3.766 3.960 0.037 0.000 0.216 142 G C -0.101 174.980 174.900 0.301 0.000 0.994 142 G CA 0.344 45.572 45.100 0.214 0.000 0.637 142 G HN 0.974 nan 8.290 nan 0.000 0.505 143 T N -2.837 111.846 114.554 0.214 0.000 2.883 143 T HA 0.619 4.992 4.350 0.037 0.000 0.296 143 T C 0.725 175.593 174.700 0.280 0.000 1.117 143 T CA 0.103 62.333 62.100 0.217 0.000 1.006 143 T CB 1.959 70.912 68.868 0.141 0.000 1.191 143 T HN 0.799 nan 8.240 nan 0.000 0.508 144 F N 2.008 122.040 119.950 0.138 0.000 2.126 144 F HA -0.084 4.467 4.527 0.040 0.000 0.299 144 F C 1.924 177.790 175.800 0.110 0.000 1.096 144 F CA 1.803 59.884 58.000 0.134 0.000 1.255 144 F CB -0.510 38.527 39.000 0.062 0.000 0.997 144 F HN 0.539 nan 8.300 nan 0.000 0.479 145 N N 0.813 119.609 118.700 0.160 0.000 2.289 145 N HA -0.141 4.621 4.740 0.037 0.000 0.184 145 N C 1.883 177.326 175.510 -0.111 0.000 1.016 145 N CA 1.224 54.284 53.050 0.017 0.000 0.872 145 N CB -0.764 37.782 38.487 0.099 0.000 0.973 145 N HN 0.433 nan 8.380 nan 0.000 0.433 146 A N 0.072 122.818 122.820 -0.123 0.000 2.125 146 A HA -0.129 4.213 4.320 0.037 0.000 0.219 146 A C 1.105 178.383 177.584 -0.511 0.000 1.156 146 A CA 1.114 52.977 52.037 -0.289 0.000 0.671 146 A CB -0.429 18.377 19.000 -0.323 0.000 0.794 146 A HN 0.403 nan 8.150 nan 0.000 0.459 147 H N -1.926 117.014 119.070 -0.217 0.000 2.592 147 H HA 0.169 4.749 4.556 0.040 0.000 0.279 147 H C 0.030 175.115 175.328 -0.405 0.000 1.089 147 H CA -0.001 55.886 56.048 -0.269 0.000 1.150 147 H CB 0.260 29.876 29.762 -0.244 0.000 1.575 147 H HN 0.512 nan 8.280 nan 0.000 0.547 148 Q N 1.900 121.494 119.800 -0.342 0.000 2.361 148 Q HA 0.197 4.559 4.340 0.037 0.000 0.250 148 Q C -0.590 175.184 176.000 -0.376 0.000 1.023 148 Q CA -0.174 55.400 55.803 -0.382 0.000 0.915 148 Q CB 0.287 28.842 28.738 -0.305 0.000 1.238 148 Q HN 0.074 nan 8.270 nan 0.000 0.451 149 M N 2.693 121.972 119.600 -0.535 0.000 2.578 149 M HA 0.500 5.002 4.480 0.037 0.000 0.321 149 M C -0.651 175.439 176.300 -0.351 0.000 1.182 149 M CA -0.527 54.471 55.300 -0.504 0.000 0.965 149 M CB 1.629 33.726 32.600 -0.838 0.000 1.694 149 M HN 0.460 nan 8.290 nan 0.000 0.461 150 K N 1.992 122.274 120.400 -0.197 0.000 2.378 150 K HA 0.687 5.030 4.320 0.037 0.000 0.252 150 K C -1.617 174.914 176.600 -0.114 0.000 0.931 150 K CA -0.499 55.697 56.287 -0.150 0.000 0.794 150 K CB 1.728 34.121 32.500 -0.179 0.000 1.181 150 K HN 0.722 nan 8.250 nan 0.000 0.425 151 I N 4.348 124.818 120.570 -0.166 0.000 2.307 151 I HA 0.187 4.380 4.170 0.037 0.000 0.289 151 I C -0.434 175.431 176.117 -0.419 0.000 1.021 151 I CA -1.085 60.052 61.300 -0.272 0.000 1.224 151 I CB 1.717 39.499 38.000 -0.363 0.000 1.376 151 I HN 0.227 nan 8.210 nan 0.000 0.470 152 V N 7.696 127.262 119.914 -0.581 0.000 2.385 152 V HA 0.176 4.319 4.120 0.037 0.000 0.269 152 V C 0.888 176.661 176.094 -0.536 0.000 1.043 152 V CA -0.089 61.811 62.300 -0.666 0.000 0.906 152 V CB 1.326 32.453 31.823 -1.160 0.000 0.995 152 V HN 0.691 nan 8.190 nan 0.000 0.467 153 L N 2.871 123.885 121.223 -0.348 0.000 2.470 153 L HA 0.365 4.728 4.340 0.037 0.000 0.219 153 L C 0.684 177.474 176.870 -0.133 0.000 1.071 153 L CA 0.578 55.277 54.840 -0.235 0.000 0.850 153 L CB 0.261 42.184 42.059 -0.227 0.000 1.040 153 L HN 0.555 nan 8.230 nan 0.000 0.475 154 E N -0.761 119.366 120.200 -0.122 0.000 2.408 154 E HA 0.102 4.474 4.350 0.037 0.000 0.275 154 E C -0.100 176.488 176.600 -0.020 0.000 0.935 154 E CA -0.471 55.901 56.400 -0.047 0.000 0.775 154 E CB 1.307 30.982 29.700 -0.042 0.000 1.277 154 E HN -0.197 nan 8.360 nan 0.000 0.455 155 Q N 1.040 120.858 119.800 0.030 0.000 2.152 155 Q HA -0.210 4.152 4.340 0.037 0.000 0.206 155 Q C 0.663 176.689 176.000 0.044 0.000 0.985 155 Q CA 1.959 57.801 55.803 0.065 0.000 0.863 155 Q CB 0.192 28.966 28.738 0.060 0.000 0.904 155 Q HN 0.456 nan 8.270 nan 0.000 0.422 156 E N -0.618 119.591 120.200 0.014 0.000 2.265 156 E HA -0.075 4.297 4.350 0.037 0.000 0.196 156 E C 1.643 178.238 176.600 -0.008 0.000 0.996 156 E CA 1.047 57.451 56.400 0.006 0.000 0.832 156 E CB -0.614 29.083 29.700 -0.006 0.000 0.756 156 E HN 0.549 nan 8.360 nan 0.000 0.491 157 G N 1.055 109.831 108.800 -0.039 0.000 2.776 157 G HA2 -0.129 3.853 3.960 0.037 0.000 0.209 157 G HA3 -0.129 3.853 3.960 0.037 0.000 0.209 157 G C 1.409 176.275 174.900 -0.057 0.000 1.145 157 G CA 0.497 45.548 45.100 -0.083 0.000 0.791 157 G HN 0.464 nan 8.290 nan 0.000 0.530 158 I N -2.933 117.651 120.570 0.023 0.000 3.251 158 I HA 0.108 4.300 4.170 0.037 0.000 0.277 158 I C 1.336 177.514 176.117 0.101 0.000 1.268 158 I CA 0.484 61.843 61.300 0.098 0.000 1.449 158 I CB -0.013 38.109 38.000 0.203 0.000 1.083 158 I HN -0.212 nan 8.210 nan 0.000 0.464 159 D N 2.306 122.746 120.400 0.066 0.000 2.158 159 D HA -0.177 4.485 4.640 0.037 0.000 0.197 159 D C 1.137 177.492 176.300 0.091 0.000 0.995 159 D CA 1.464 55.510 54.000 0.077 0.000 0.846 159 D CB -0.182 40.645 40.800 0.045 0.000 0.941 159 D HN 0.471 nan 8.370 nan 0.000 0.456 160 D N -0.371 120.066 120.400 0.061 0.000 2.388 160 D HA 0.149 4.811 4.640 0.037 0.000 0.221 160 D C 0.409 176.764 176.300 0.092 0.000 1.133 160 D CA -0.266 53.782 54.000 0.081 0.000 0.831 160 D CB 0.184 41.014 40.800 0.051 0.000 0.962 160 D HN 0.242 nan 8.370 nan 0.000 0.502 161 I N 1.169 121.748 120.570 0.014 0.000 2.710 161 I HA -0.097 4.095 4.170 0.037 0.000 0.286 161 I C 0.906 176.905 176.117 -0.196 0.000 1.181 161 I CA 0.514 61.699 61.300 -0.193 0.000 1.430 161 I CB 0.447 38.178 38.000 -0.448 0.000 1.367 161 I HN -0.066 nan 8.210 nan 0.000 0.577 162 H N 6.490 125.334 119.070 -0.377 0.000 2.604 162 H HA 0.304 4.881 4.556 0.035 0.000 0.306 162 H C -0.833 174.261 175.328 -0.389 0.000 1.075 162 H CA -0.532 55.367 56.048 -0.250 0.000 1.357 162 H CB 0.780 30.469 29.762 -0.122 0.000 1.426 162 H HN 0.326 nan 8.280 nan 0.000 0.470 163 F N 3.529 123.530 119.950 0.084 0.000 2.470 163 F HA 0.299 4.843 4.527 0.029 0.000 0.329 163 F C -1.498 174.323 175.800 0.035 0.000 1.072 163 F CA -2.063 55.970 58.000 0.055 0.000 0.989 163 F CB 0.720 39.740 39.000 0.033 0.000 1.193 163 F HN 0.474 nan 8.300 nan 0.000 0.481 164 P HA 0.449 nan 4.420 nan 0.000 0.276 164 P C -1.209 176.176 177.300 0.142 0.000 1.244 164 P CA -0.404 62.840 63.100 0.240 0.000 0.801 164 P CB 1.237 33.026 31.700 0.148 0.000 1.006 165 C N -0.243 119.146 119.300 0.149 0.000 3.311 165 C HA 0.660 5.142 4.460 0.037 0.000 0.325 165 C C -0.922 174.125 174.990 0.096 0.000 1.352 165 C CA -1.117 57.940 59.018 0.066 0.000 1.308 165 C CB 0.417 28.136 27.740 -0.035 0.000 1.619 165 C HN 0.590 nan 8.230 nan 0.000 0.469 166 L N 1.610 122.876 121.223 0.071 0.000 2.264 166 L HA 0.652 5.015 4.340 0.037 0.000 0.289 166 L C -0.236 176.710 176.870 0.126 0.000 1.044 166 L CA 0.223 55.117 54.840 0.090 0.000 0.807 166 L CB 0.475 42.569 42.059 0.058 0.000 1.192 166 L HN 0.977 nan 8.230 nan 0.000 0.425 167 C N 4.872 124.267 119.300 0.158 0.000 2.255 167 C HA 0.524 5.006 4.460 0.037 0.000 0.326 167 C C 0.004 175.123 174.990 0.216 0.000 1.258 167 C CA -0.500 58.631 59.018 0.188 0.000 1.676 167 C CB 0.271 27.982 27.740 -0.049 0.000 2.314 167 C HN 0.787 nan 8.230 nan 0.000 0.509 168 Q N 2.111 122.076 119.800 0.274 0.000 2.321 168 Q HA 0.298 4.660 4.340 0.037 0.000 0.270 168 Q C -0.524 175.671 176.000 0.324 0.000 1.032 168 Q CA -0.504 55.438 55.803 0.232 0.000 0.784 168 Q CB 0.957 29.780 28.738 0.141 0.000 1.264 168 Q HN 0.876 nan 8.270 nan 0.000 0.448 169 H N 2.700 121.904 119.070 0.224 0.000 3.094 169 H HA -0.074 4.503 4.556 0.035 0.000 0.320 169 H C -1.610 173.857 175.328 0.232 0.000 1.000 169 H CA 0.855 57.056 56.048 0.256 0.000 1.413 169 H CB 0.253 30.125 29.762 0.183 0.000 1.405 169 H HN 0.565 nan 8.280 nan 0.000 0.586 170 Y N 6.249 126.309 120.300 -0.400 0.000 2.359 170 Y HA 0.223 4.794 4.550 0.035 0.000 0.334 170 Y C -0.591 175.098 175.900 -0.352 0.000 1.058 170 Y CA -0.610 57.340 58.100 -0.250 0.000 1.244 170 Y CB 0.255 38.629 38.460 -0.142 0.000 1.187 170 Y HN 0.517 nan 8.280 nan 0.000 0.510 171 I N 6.236 126.532 120.570 -0.458 0.000 2.336 171 I HA 0.127 4.319 4.170 0.037 0.000 0.292 171 I C -0.512 175.566 176.117 -0.065 0.000 0.991 171 I CA -0.837 60.364 61.300 -0.165 0.000 1.227 171 I CB 1.132 39.073 38.000 -0.098 0.000 1.366 171 I HN 0.636 nan 8.210 nan 0.000 0.466 172 N N 6.409 125.167 118.700 0.098 0.000 2.399 172 N HA 0.069 4.831 4.740 0.037 0.000 0.259 172 N C 0.751 176.314 175.510 0.087 0.000 1.160 172 N CA 0.035 53.150 53.050 0.109 0.000 0.946 172 N CB 0.220 38.755 38.487 0.080 0.000 1.156 172 N HN 0.486 nan 8.380 nan 0.000 0.489 173 H N 0.731 119.787 119.070 -0.023 0.000 2.662 173 H HA 0.251 4.830 4.556 0.039 0.000 0.268 173 H C -0.456 174.871 175.328 -0.002 0.000 1.152 173 H CA -0.509 55.526 56.048 -0.022 0.000 1.072 173 H CB 0.014 29.742 29.762 -0.055 0.000 1.660 173 H HN 0.245 nan 8.280 nan 0.000 0.584 174 N N 1.692 120.295 118.700 -0.162 0.000 2.725 174 N HA -0.258 4.505 4.740 0.037 0.000 0.249 174 N C -0.058 175.363 175.510 -0.149 0.000 1.103 174 N CA 1.274 54.257 53.050 -0.113 0.000 0.707 174 N CB -1.863 36.607 38.487 -0.028 0.000 1.043 174 N HN 0.641 nan 8.380 nan 0.000 0.553 175 N N -1.023 117.471 118.700 -0.343 0.000 2.754 175 N HA -0.214 4.549 4.740 0.037 0.000 0.248 175 N C -1.378 174.106 175.510 -0.044 0.000 1.093 175 N CA 1.438 54.366 53.050 -0.203 0.000 0.699 175 N CB -0.596 37.833 38.487 -0.097 0.000 1.016 175 N HN 0.607 nan 8.380 nan 0.000 0.552 176 K N 0.367 120.797 120.400 0.050 0.000 2.443 176 K HA 0.557 4.900 4.320 0.037 0.000 0.252 176 K C -0.704 175.959 176.600 0.105 0.000 0.933 176 K CA -0.681 55.643 56.287 0.061 0.000 0.792 176 K CB 2.267 34.780 32.500 0.022 0.000 1.185 176 K HN 0.229 nan 8.250 nan 0.000 0.425 177 I N 2.317 122.885 120.570 -0.004 0.000 2.545 177 I HA 0.325 4.517 4.170 0.037 0.000 0.292 177 I C -1.130 174.840 176.117 -0.245 0.000 1.040 177 I CA -1.083 60.145 61.300 -0.119 0.000 1.068 177 I CB 1.764 39.714 38.000 -0.083 0.000 1.251 177 I HN 0.268 nan 8.210 nan 0.000 0.424 178 V N 7.262 126.867 119.914 -0.515 0.000 2.439 178 V HA 0.393 4.535 4.120 0.037 0.000 0.282 178 V C -0.231 175.520 176.094 -0.571 0.000 1.039 178 V CA -0.608 61.300 62.300 -0.654 0.000 0.913 178 V CB 1.330 32.389 31.823 -1.273 0.000 0.983 178 V HN 0.600 nan 8.190 nan 0.000 0.460 179 K N 3.908 124.080 120.400 -0.381 0.000 2.307 179 K HA 0.652 4.994 4.320 0.037 0.000 0.263 179 K C -1.305 174.979 176.600 -0.527 0.000 0.973 179 K CA -0.589 55.411 56.287 -0.479 0.000 0.846 179 K CB 2.178 34.372 32.500 -0.510 0.000 1.100 179 K HN 0.441 nan 8.250 nan 0.000 0.438 180 V N 4.840 124.493 119.914 -0.435 0.000 2.357 180 V HA 0.383 4.525 4.120 0.037 0.000 0.284 180 V C -0.831 175.095 176.094 -0.281 0.000 1.018 180 V CA -0.822 61.368 62.300 -0.183 0.000 0.841 180 V CB 0.293 32.165 31.823 0.081 0.000 0.991 180 V HN 0.526 nan 8.190 nan 0.000 0.437 181 F N 3.172 123.220 119.950 0.164 0.000 2.420 181 F HA 0.615 5.165 4.527 0.038 0.000 0.342 181 F C 0.415 176.367 175.800 0.253 0.000 1.113 181 F CA -0.681 57.377 58.000 0.097 0.000 1.059 181 F CB 1.269 40.305 39.000 0.060 0.000 1.128 181 F HN 0.348 nan 8.300 nan 0.000 0.475 182 C N 4.495 124.044 119.300 0.414 0.000 2.455 182 C HA 0.639 5.122 4.460 0.037 0.000 0.320 182 C C 0.130 175.334 174.990 0.356 0.000 1.226 182 C CA -1.109 58.110 59.018 0.335 0.000 1.569 182 C CB 0.786 28.643 27.740 0.195 0.000 2.200 182 C HN 0.678 nan 8.230 nan 0.000 0.491 183 I N 3.615 124.288 120.570 0.173 0.000 2.503 183 I HA 0.459 4.651 4.170 0.037 0.000 0.277 183 I C 1.099 177.172 176.117 -0.073 0.000 1.078 183 I CA 0.511 61.769 61.300 -0.070 0.000 1.184 183 I CB 0.072 37.838 38.000 -0.390 0.000 1.353 183 I HN 1.062 nan 8.210 nan 0.000 0.490 184 G N 5.284 114.071 108.800 -0.021 0.000 2.622 184 G HA2 -0.365 3.618 3.960 0.037 0.000 0.307 184 G HA3 -0.365 3.618 3.960 0.037 0.000 0.307 184 G C 0.848 175.780 174.900 0.054 0.000 1.226 184 G CA 0.532 45.635 45.100 0.004 0.000 0.997 184 G HN 0.551 nan 8.290 nan 0.000 0.551 185 N N 1.318 120.048 118.700 0.050 0.000 2.494 185 N HA 0.032 4.795 4.740 0.037 0.000 0.182 185 N C 0.825 176.391 175.510 0.092 0.000 1.076 185 N CA 1.226 54.328 53.050 0.086 0.000 0.908 185 N CB -0.105 38.424 38.487 0.070 0.000 0.967 185 N HN 0.524 nan 8.380 nan 0.000 0.449 186 T N 2.307 116.893 114.554 0.053 0.000 2.761 186 T HA 0.380 4.753 4.350 0.037 0.000 0.296 186 T C 0.405 175.214 174.700 0.181 0.000 0.934 186 T CA -0.123 62.024 62.100 0.078 0.000 1.091 186 T CB 0.901 69.742 68.868 -0.045 0.000 0.896 186 T HN -0.042 nan 8.240 nan 0.000 0.515 187 L N 3.099 124.473 121.223 0.252 0.000 2.333 187 L HA 0.683 5.046 4.340 0.037 0.000 0.269 187 L C -0.023 177.007 176.870 0.267 0.000 1.010 187 L CA -1.083 53.963 54.840 0.344 0.000 0.818 187 L CB 2.108 44.447 42.059 0.466 0.000 1.306 187 L HN 0.459 nan 8.230 nan 0.000 0.430 188 K N 1.713 122.308 120.400 0.326 0.000 2.422 188 K HA 0.571 4.913 4.320 0.037 0.000 0.251 188 K C -1.935 174.827 176.600 0.269 0.000 0.933 188 K CA -0.585 55.772 56.287 0.115 0.000 0.798 188 K CB 2.178 34.861 32.500 0.305 0.000 1.238 188 K HN 0.545 nan 8.250 nan 0.000 0.428 189 W N 2.015 123.425 121.300 0.183 0.000 3.029 189 W HA 0.529 5.212 4.660 0.037 0.000 0.339 189 W C -1.565 174.988 176.519 0.056 0.000 1.198 189 W CA -0.711 56.668 57.345 0.057 0.000 1.148 189 W CB 0.589 30.058 29.460 0.014 0.000 1.451 189 W HN 0.707 nan 8.180 nan 0.000 0.564 190 Q N -0.136 119.824 119.800 0.267 0.000 2.687 190 Q HA 0.692 5.055 4.340 0.037 0.000 0.295 190 Q C -1.364 174.675 176.000 0.064 0.000 0.920 190 Q CA -1.018 54.889 55.803 0.174 0.000 0.766 190 Q CB 2.110 30.935 28.738 0.145 0.000 1.467 190 Q HN 0.442 nan 8.270 nan 0.000 0.415 191 T N 1.052 115.633 114.554 0.044 0.000 2.859 191 T HA 0.693 5.065 4.350 0.037 0.000 0.281 191 T C -0.610 174.086 174.700 -0.006 0.000 1.005 191 T CA -0.762 61.327 62.100 -0.018 0.000 1.025 191 T CB 1.098 69.960 68.868 -0.011 0.000 0.977 191 T HN 0.425 nan 8.240 nan 0.000 0.458 192 R N 0.518 121.005 120.500 -0.023 0.000 2.867 192 R HA 0.627 4.990 4.340 0.037 0.000 0.268 192 R C 0.202 176.498 176.300 -0.006 0.000 1.014 192 R CA -1.029 55.068 56.100 -0.006 0.000 0.946 192 R CB 1.306 31.610 30.300 0.007 0.000 1.208 192 R HN 0.809 nan 8.270 nan 0.000 0.477 193 T N -1.836 112.714 114.554 -0.006 0.000 2.734 193 T HA 0.124 4.497 4.350 0.037 0.000 0.314 193 T C 0.599 175.315 174.700 0.026 0.000 1.057 193 T CA -0.168 61.930 62.100 -0.002 0.000 1.047 193 T CB 1.383 70.236 68.868 -0.025 0.000 0.991 193 T HN 0.507 nan 8.240 nan 0.000 0.540 194 S N 0.094 115.824 115.700 0.049 0.000 3.896 194 S HA 0.585 5.078 4.470 0.037 0.000 0.190 194 S C -1.162 173.486 174.600 0.081 0.000 1.171 194 S CA -0.757 57.511 58.200 0.114 0.000 1.368 194 S CB 0.020 63.388 63.200 0.280 0.000 1.688 194 S HN 0.677 nan 8.310 nan 0.000 0.791 195 L N 2.789 124.078 121.223 0.110 0.000 2.354 195 L HA 0.603 4.965 4.340 0.037 0.000 0.264 195 L C -2.424 174.440 176.870 -0.010 0.000 1.008 195 L CA -2.444 52.414 54.840 0.030 0.000 0.819 195 L CB 2.353 44.491 42.059 0.132 0.000 1.339 195 L HN 0.425 nan 8.230 nan 0.000 0.420 196 P HA 0.048 nan 4.420 nan 0.000 0.272 196 P C -1.113 176.249 177.300 0.104 0.000 1.230 196 P CA -0.509 62.633 63.100 0.069 0.000 0.788 196 P CB 0.414 32.207 31.700 0.156 0.000 0.949 197 N N -0.058 118.678 118.700 0.060 0.000 2.412 197 N HA 0.119 4.882 4.740 0.037 0.000 0.254 197 N C 0.064 175.643 175.510 0.115 0.000 1.232 197 N CA 0.071 53.175 53.050 0.090 0.000 0.880 197 N CB 0.010 38.510 38.487 0.021 0.000 1.076 197 N HN 0.246 nan 8.380 nan 0.000 0.458 198 V N 0.001 119.938 119.914 0.038 0.000 2.881 198 V HA 0.593 4.735 4.120 0.037 0.000 0.316 198 V C -0.592 175.391 176.094 -0.185 0.000 1.070 198 V CA -0.747 61.531 62.300 -0.036 0.000 0.976 198 V CB 1.677 33.342 31.823 -0.264 0.000 1.038 198 V HN 0.624 nan 8.190 nan 0.000 0.446 199 H N 1.463 120.506 119.070 -0.045 0.000 2.538 199 H HA 0.617 5.196 4.556 0.038 0.000 0.353 199 H C -0.342 174.949 175.328 -0.062 0.000 1.109 199 H CA -0.561 55.469 56.048 -0.030 0.000 1.192 199 H CB 1.807 31.565 29.762 -0.007 0.000 1.555 199 H HN 0.621 nan 8.280 nan 0.000 0.518 200 R N 2.106 122.629 120.500 0.040 0.000 3.235 200 R HA 0.102 4.464 4.340 0.037 0.000 0.232 200 R C 0.257 176.568 176.300 0.019 0.000 1.475 200 R CA -0.098 56.000 56.100 -0.004 0.000 1.405 200 R CB -0.315 29.976 30.300 -0.014 0.000 1.266 200 R HN 0.731 nan 8.270 nan 0.000 0.650 201 C N -1.545 117.766 119.300 0.017 0.000 2.626 201 C HA 0.405 4.887 4.460 0.037 0.000 0.266 201 C C 1.465 176.451 174.990 -0.007 0.000 1.317 201 C CA 0.245 59.271 59.018 0.013 0.000 1.716 201 C CB -0.444 27.302 27.740 0.009 0.000 1.819 201 C HN 0.833 nan 8.230 nan 0.000 0.578 202 G N 0.761 109.548 108.800 -0.022 0.000 2.428 202 G HA2 -0.100 3.883 3.960 0.037 0.000 0.199 202 G HA3 -0.100 3.883 3.960 0.037 0.000 0.199 202 G C -0.174 174.699 174.900 -0.045 0.000 1.005 202 G CA -0.015 45.069 45.100 -0.027 0.000 0.671 202 G HN 0.396 nan 8.290 nan 0.000 0.485 203 I N 1.922 122.456 120.570 -0.060 0.000 2.710 203 I HA 0.135 4.327 4.170 0.037 0.000 0.286 203 I C 1.448 177.496 176.117 -0.115 0.000 1.181 203 I CA 0.378 61.625 61.300 -0.089 0.000 1.430 203 I CB 1.094 39.028 38.000 -0.110 0.000 1.367 203 I HN 0.054 nan 8.210 nan 0.000 0.577 204 K N 3.773 124.104 120.400 -0.115 0.000 2.211 204 K HA 0.063 4.405 4.320 0.037 0.000 0.201 204 K C 0.519 177.010 176.600 -0.182 0.000 1.052 204 K CA 0.539 56.753 56.287 -0.121 0.000 0.973 204 K CB 0.001 32.450 32.500 -0.085 0.000 0.766 204 K HN 0.801 nan 8.250 nan 0.000 0.466 205 S N -0.931 114.638 115.700 -0.217 0.000 2.587 205 S HA 0.560 5.052 4.470 0.037 0.000 0.269 205 S C -0.652 173.733 174.600 -0.357 0.000 1.154 205 S CA -0.886 57.139 58.200 -0.291 0.000 0.824 205 S CB 1.538 64.594 63.200 -0.241 0.000 1.118 205 S HN -0.038 nan 8.310 nan 0.000 0.462 206 V N -1.652 117.970 119.914 -0.486 0.000 3.130 206 V HA 0.835 4.977 4.120 0.037 0.000 0.310 206 V C -1.682 174.182 176.094 -0.384 0.000 1.158 206 V CA -0.780 61.129 62.300 -0.653 0.000 1.029 206 V CB 1.950 32.844 31.823 -1.548 0.000 1.057 206 V HN 0.996 nan 8.190 nan 0.000 0.436 207 D N 1.527 121.840 120.400 -0.146 0.000 2.575 207 D HA 0.756 5.419 4.640 0.037 0.000 0.236 207 D C -1.255 175.326 176.300 0.468 0.000 1.075 207 D CA 0.155 54.207 54.000 0.087 0.000 0.860 207 D CB 2.837 43.642 40.800 0.008 0.000 1.475 207 D HN 0.783 nan 8.370 nan 0.000 0.474 208 F N -0.946 119.116 119.950 0.188 0.000 2.678 208 F HA 0.390 4.939 4.527 0.037 0.000 0.308 208 F C -1.509 174.342 175.800 0.085 0.000 1.118 208 F CA -1.071 57.051 58.000 0.204 0.000 0.959 208 F CB 1.546 40.708 39.000 0.271 0.000 1.305 208 F HN 0.018 nan 8.300 nan 0.000 0.443 209 N N 2.300 121.033 118.700 0.055 0.000 2.421 209 N HA 0.158 4.921 4.740 0.037 0.000 0.285 209 N C 0.023 175.603 175.510 0.117 0.000 1.027 209 N CA -0.166 52.795 53.050 -0.148 0.000 0.918 209 N CB 1.618 39.948 38.487 -0.262 0.000 1.152 209 N HN 0.959 nan 8.380 nan 0.000 0.485 210 N N 2.222 120.947 118.700 0.043 0.000 2.364 210 N HA -0.105 4.657 4.740 0.037 0.000 0.183 210 N C 0.938 176.513 175.510 0.109 0.000 1.022 210 N CA 1.411 54.602 53.050 0.235 0.000 0.883 210 N CB 0.236 38.851 38.487 0.214 0.000 0.965 210 N HN 0.617 nan 8.380 nan 0.000 0.438 211 Q N -1.971 117.842 119.800 0.022 0.000 2.451 211 Q HA -0.007 4.356 4.340 0.037 0.000 0.206 211 Q C -0.029 176.098 176.000 0.212 0.000 0.947 211 Q CA 0.514 56.352 55.803 0.059 0.000 0.937 211 Q CB 0.289 29.049 28.738 0.037 0.000 1.025 211 Q HN 0.426 nan 8.270 nan 0.000 0.511 212 H N -0.162 118.982 119.070 0.124 0.000 2.511 212 H HA 0.245 4.823 4.556 0.037 0.000 0.228 212 H C 0.379 175.787 175.328 0.133 0.000 1.424 212 H CA -0.141 55.994 56.048 0.146 0.000 1.321 212 H CB -0.114 29.778 29.762 0.217 0.000 1.720 212 H HN 0.056 nan 8.280 nan 0.000 0.512 213 L N 0.824 122.072 121.223 0.043 0.000 2.362 213 L HA -0.118 4.245 4.340 0.037 0.000 0.219 213 L C 2.233 179.046 176.870 -0.094 0.000 1.134 213 L CA 1.178 56.023 54.840 0.010 0.000 0.807 213 L CB -0.124 41.939 42.059 0.008 0.000 0.927 213 L HN 0.669 nan 8.230 nan 0.000 0.447 214 E N -0.511 119.587 120.200 -0.170 0.000 2.331 214 E HA -0.264 4.108 4.350 0.037 0.000 0.199 214 E C 0.937 177.477 176.600 -0.099 0.000 1.008 214 E CA 1.201 57.509 56.400 -0.153 0.000 0.843 214 E CB -0.325 29.235 29.700 -0.234 0.000 0.761 214 E HN 0.450 nan 8.360 nan 0.000 0.507 215 D N 1.502 121.902 120.400 -0.001 0.000 2.203 215 D HA -0.168 4.494 4.640 0.037 0.000 0.199 215 D C 1.916 178.091 176.300 -0.210 0.000 0.997 215 D CA 1.060 55.104 54.000 0.073 0.000 0.863 215 D CB -0.227 40.727 40.800 0.257 0.000 0.928 215 D HN 0.396 nan 8.370 nan 0.000 0.458 216 I N 0.355 120.557 120.570 -0.613 0.000 2.493 216 I HA -0.197 3.996 4.170 0.037 0.000 0.254 216 I C 2.162 177.657 176.117 -1.035 0.000 1.160 216 I CA 0.364 60.750 61.300 -1.524 0.000 1.445 216 I CB -0.130 36.697 38.000 -1.955 0.000 1.086 216 I HN -0.014 nan 8.210 nan 0.000 0.433 217 L N -0.148 120.798 121.223 -0.461 0.000 2.261 217 L HA -0.178 4.184 4.340 0.037 0.000 0.216 217 L C 2.120 178.942 176.870 -0.081 0.000 1.114 217 L CA 0.989 55.741 54.840 -0.148 0.000 0.777 217 L CB -0.439 41.618 42.059 -0.003 0.000 0.910 217 L HN 0.154 nan 8.230 nan 0.000 0.440 218 S N -2.179 113.483 115.700 -0.064 0.000 2.556 218 S HA 0.046 4.538 4.470 0.037 0.000 0.216 218 S C 0.111 174.827 174.600 0.194 0.000 0.970 218 S CA -0.483 57.760 58.200 0.071 0.000 0.912 218 S CB -0.017 63.245 63.200 0.102 0.000 0.790 218 S HN 0.249 nan 8.310 nan 0.000 0.504 219 W N 3.496 124.750 121.300 -0.077 0.000 2.170 219 W HA 0.282 4.965 4.660 0.038 0.000 0.342 219 W C -2.485 174.000 176.519 -0.058 0.000 1.294 219 W CA -2.849 54.448 57.345 -0.081 0.000 1.246 219 W CB -1.061 28.318 29.460 -0.135 0.000 1.156 219 W HN 0.031 nan 8.180 nan 0.000 0.572 220 P HA -0.016 nan 4.420 nan 0.000 0.269 220 P C -0.373 176.969 177.300 0.070 0.000 1.209 220 P CA 0.039 63.180 63.100 0.068 0.000 0.776 220 P CB 0.505 32.209 31.700 0.008 0.000 0.876 221 E N 0.802 121.029 120.200 0.045 0.000 2.452 221 E HA 0.220 4.592 4.350 0.037 0.000 0.261 221 E C 1.182 177.789 176.600 0.012 0.000 0.987 221 E CA 1.071 57.489 56.400 0.031 0.000 0.926 221 E CB -0.167 29.543 29.700 0.017 0.000 0.934 221 E HN 0.777 nan 8.360 nan 0.000 0.452 222 G N 1.438 110.239 108.800 0.001 0.000 2.259 222 G HA2 -0.302 3.681 3.960 0.037 0.000 0.217 222 G HA3 -0.302 3.681 3.960 0.037 0.000 0.217 222 G C 0.971 175.867 174.900 -0.006 0.000 1.001 222 G CA 0.120 45.203 45.100 -0.029 0.000 0.627 222 G HN 0.412 nan 8.290 nan 0.000 0.501 223 V N 1.126 121.063 119.914 0.039 0.000 2.379 223 V HA 0.220 4.362 4.120 0.037 0.000 0.245 223 V C 1.506 177.712 176.094 0.187 0.000 1.044 223 V CA 1.857 64.202 62.300 0.074 0.000 1.036 223 V CB -0.217 31.612 31.823 0.010 0.000 0.664 223 V HN 0.473 nan 8.190 nan 0.000 0.453 224 I N 0.456 121.127 120.570 0.169 0.000 2.404 224 I HA 0.298 4.491 4.170 0.037 0.000 0.293 224 I C -0.178 175.962 176.117 0.038 0.000 0.992 224 I CA -0.623 60.786 61.300 0.181 0.000 1.149 224 I CB 1.607 39.710 38.000 0.173 0.000 1.315 224 I HN 0.058 nan 8.210 nan 0.000 0.446 225 D N 5.250 125.653 120.400 0.005 0.000 2.506 225 D HA -0.040 4.623 4.640 0.037 0.000 0.234 225 D C 1.148 177.443 176.300 -0.009 0.000 1.143 225 D CA 0.170 54.118 54.000 -0.087 0.000 0.871 225 D CB 1.008 41.812 40.800 0.007 0.000 1.190 225 D HN 0.355 nan 8.370 nan 0.000 0.459 226 K N 2.543 122.924 120.400 -0.032 0.000 2.103 226 K HA -0.227 4.115 4.320 0.037 0.000 0.207 226 K C 1.707 178.308 176.600 0.002 0.000 1.048 226 K CA 1.175 57.457 56.287 -0.007 0.000 0.930 226 K CB -0.211 32.278 32.500 -0.018 0.000 0.716 226 K HN 0.521 nan 8.250 nan 0.000 0.444 227 Q N 1.533 121.332 119.800 -0.002 0.000 2.119 227 Q HA -0.118 4.244 4.340 0.037 0.000 0.201 227 Q C 1.254 177.251 176.000 -0.006 0.000 0.972 227 Q CA 1.594 57.394 55.803 -0.005 0.000 0.847 227 Q CB -0.046 28.690 28.738 -0.003 0.000 0.903 227 Q HN 0.197 nan 8.270 nan 0.000 0.433 228 D N -0.366 120.047 120.400 0.022 0.000 2.178 228 D HA -0.099 4.563 4.640 0.037 0.000 0.202 228 D C 1.742 178.057 176.300 0.025 0.000 0.974 228 D CA 0.931 54.950 54.000 0.032 0.000 0.841 228 D CB -0.079 40.778 40.800 0.094 0.000 0.953 228 D HN 0.363 nan 8.370 nan 0.000 0.478 229 I N 0.586 121.201 120.570 0.074 0.000 2.179 229 I HA -0.225 3.968 4.170 0.037 0.000 0.242 229 I C 2.345 178.428 176.117 -0.058 0.000 1.088 229 I CA 0.722 62.076 61.300 0.090 0.000 1.357 229 I CB -0.137 37.933 38.000 0.116 0.000 1.051 229 I HN -0.051 nan 8.210 nan 0.000 0.409 230 I N 0.613 121.154 120.570 -0.048 0.000 2.163 230 I HA -0.304 3.889 4.170 0.037 0.000 0.243 230 I C 2.363 178.408 176.117 -0.120 0.000 1.085 230 I CA 1.652 62.909 61.300 -0.071 0.000 1.347 230 I CB -0.396 37.577 38.000 -0.045 0.000 1.044 230 I HN 0.244 nan 8.210 nan 0.000 0.408 231 E N 0.386 120.510 120.200 -0.127 0.000 2.268 231 E HA -0.161 4.212 4.350 0.037 0.000 0.195 231 E C 1.109 177.562 176.600 -0.245 0.000 0.995 231 E CA 1.063 57.374 56.400 -0.148 0.000 0.836 231 E CB -0.059 29.577 29.700 -0.107 0.000 0.763 231 E HN 0.607 nan 8.360 nan 0.000 0.491 232 N N -1.292 117.161 118.700 -0.412 0.000 2.181 232 N HA 0.088 4.851 4.740 0.037 0.000 0.207 232 N C 1.145 176.157 175.510 -0.830 0.000 1.182 232 N CA -0.066 52.559 53.050 -0.709 0.000 0.893 232 N CB 0.885 38.708 38.487 -1.106 0.000 1.032 232 N HN -0.150 nan 8.380 nan 0.000 0.513 233 S N 0.596 115.970 115.700 -0.543 0.000 2.406 233 S HA 0.006 4.498 4.470 0.037 0.000 0.228 233 S C 2.127 176.609 174.600 -0.197 0.000 1.020 233 S CA 0.881 58.889 58.200 -0.320 0.000 0.965 233 S CB -0.122 63.002 63.200 -0.127 0.000 0.798 233 S HN 0.477 nan 8.310 nan 0.000 0.488 234 A N 2.319 125.031 122.820 -0.179 0.000 1.978 234 A HA -0.137 4.205 4.320 0.037 0.000 0.220 234 A C 1.567 179.079 177.584 -0.119 0.000 1.170 234 A CA 1.589 53.554 52.037 -0.120 0.000 0.636 234 A CB -0.663 18.275 19.000 -0.103 0.000 0.810 234 A HN 0.662 nan 8.150 nan 0.000 0.448 235 N N -1.075 117.528 118.700 -0.162 0.000 2.322 235 N HA 0.170 4.932 4.740 0.037 0.000 0.194 235 N C -0.140 175.299 175.510 -0.120 0.000 1.126 235 N CA 0.021 52.991 53.050 -0.134 0.000 0.845 235 N CB 0.084 38.484 38.487 -0.146 0.000 0.976 235 N HN 0.375 nan 8.380 nan 0.000 0.475 236 R N -0.561 119.866 120.500 -0.121 0.000 3.641 236 R HA -0.227 4.135 4.340 0.037 0.000 0.286 236 R C -0.721 175.617 176.300 0.063 0.000 1.153 236 R CA 0.366 56.449 56.100 -0.029 0.000 0.775 236 R CB -2.597 27.680 30.300 -0.039 0.000 1.215 236 R HN 0.296 nan 8.270 nan 0.000 0.474 237 F N -2.736 117.126 119.950 -0.147 0.000 3.006 237 F HA -0.258 4.292 4.527 0.038 0.000 0.289 237 F C 1.524 177.239 175.800 -0.141 0.000 0.772 237 F CA 1.279 59.176 58.000 -0.171 0.000 1.162 237 F CB -1.587 37.258 39.000 -0.259 0.000 1.382 237 F HN 0.455 nan 8.300 nan 0.000 0.406 238 G N 0.361 109.157 108.800 -0.007 0.000 2.554 238 G HA2 0.264 4.247 3.960 0.037 0.000 0.238 238 G HA3 0.264 4.247 3.960 0.037 0.000 0.238 238 G C 0.132 175.025 174.900 -0.013 0.000 1.259 238 G CA 0.241 45.332 45.100 -0.014 0.000 0.843 238 G HN 0.385 nan 8.290 nan 0.000 0.582 239 S N 0.205 115.906 115.700 0.002 0.000 2.503 239 S HA 0.163 4.656 4.470 0.037 0.000 0.317 239 S C 0.415 175.013 174.600 -0.003 0.000 1.162 239 S CA -0.345 57.860 58.200 0.008 0.000 1.124 239 S CB -0.306 62.909 63.200 0.024 0.000 1.207 239 S HN 0.568 nan 8.310 nan 0.000 0.538 240 K N 4.614 125.006 120.400 -0.015 0.000 2.164 240 K HA 0.405 4.747 4.320 0.037 0.000 0.258 240 K C -0.215 176.378 176.600 -0.011 0.000 0.951 240 K CA -0.958 55.316 56.287 -0.021 0.000 0.844 240 K CB 0.877 33.352 32.500 -0.043 0.000 1.099 240 K HN 0.557 nan 8.250 nan 0.000 0.435 241 I N 4.644 125.210 120.570 -0.006 0.000 2.648 241 I HA 0.061 4.254 4.170 0.037 0.000 0.284 241 I C -0.717 175.397 176.117 -0.005 0.000 1.153 241 I CA 0.344 61.645 61.300 0.003 0.000 1.426 241 I CB 0.250 38.253 38.000 0.005 0.000 1.381 241 I HN 0.578 nan 8.210 nan 0.000 0.571 242 L N 4.645 125.869 121.223 0.002 0.000 2.267 242 L HA 0.532 4.894 4.340 0.037 0.000 0.264 242 L C 0.008 176.885 176.870 0.012 0.000 1.021 242 L CA -1.163 53.676 54.840 -0.001 0.000 0.861 242 L CB 0.728 42.783 42.059 -0.006 0.000 1.443 242 L HN 0.458 nan 8.230 nan 0.000 0.475 243 E N 0.737 120.944 120.200 0.012 0.000 2.408 243 E HA -0.052 4.320 4.350 0.037 0.000 0.259 243 E C -0.560 176.069 176.600 0.048 0.000 1.110 243 E CA -0.032 56.383 56.400 0.026 0.000 0.929 243 E CB 0.379 30.091 29.700 0.021 0.000 0.971 243 E HN 0.419 nan 8.360 nan 0.000 0.438 244 D N 3.171 123.615 120.400 0.075 0.000 2.525 244 D HA -0.067 4.595 4.640 0.037 0.000 0.235 244 D C -1.545 174.820 176.300 0.108 0.000 1.137 244 D CA -0.910 53.172 54.000 0.137 0.000 0.868 244 D CB 0.957 41.860 40.800 0.173 0.000 1.180 244 D HN 0.271 nan 8.370 nan 0.000 0.465 245 P HA -0.069 nan 4.420 nan 0.000 0.223 245 P C 1.722 179.024 177.300 0.003 0.000 1.151 245 P CA 0.718 63.832 63.100 0.024 0.000 0.787 245 P CB 0.280 31.961 31.700 -0.031 0.000 0.788 246 I N -0.633 119.943 120.570 0.010 0.000 2.233 246 I HA -0.163 4.030 4.170 0.037 0.000 0.243 246 I C 2.580 178.712 176.117 0.025 0.000 1.093 246 I CA 1.010 62.307 61.300 -0.005 0.000 1.380 246 I CB -0.724 37.274 38.000 -0.003 0.000 1.067 246 I HN -0.178 nan 8.210 nan 0.000 0.413 247 L N 0.448 121.702 121.223 0.052 0.000 2.131 247 L HA -0.186 4.177 4.340 0.037 0.000 0.210 247 L C 2.280 179.166 176.870 0.027 0.000 1.092 247 L CA 1.191 56.056 54.840 0.041 0.000 0.759 247 L CB -0.382 41.707 42.059 0.050 0.000 0.903 247 L HN 0.311 nan 8.230 nan 0.000 0.435 248 L N -0.454 120.784 121.223 0.025 0.000 2.610 248 L HA -0.023 4.339 4.340 0.037 0.000 0.232 248 L C 0.353 177.230 176.870 0.013 0.000 1.149 248 L CA 0.288 55.138 54.840 0.016 0.000 0.872 248 L CB -0.585 41.482 42.059 0.013 0.000 0.992 248 L HN 0.438 nan 8.230 nan 0.000 0.447 249 N N -1.606 117.101 118.700 0.011 0.000 2.741 249 N HA -0.257 4.505 4.740 0.037 0.000 0.250 249 N C 0.847 176.365 175.510 0.013 0.000 1.115 249 N CA 0.294 53.349 53.050 0.008 0.000 0.724 249 N CB -0.983 37.509 38.487 0.009 0.000 1.090 249 N HN 0.156 nan 8.380 nan 0.000 0.558 250 L N -0.816 120.417 121.223 0.017 0.000 2.209 250 L HA 0.269 4.632 4.340 0.037 0.000 0.207 250 L C 1.097 178.005 176.870 0.062 0.000 1.094 250 L CA 1.903 56.765 54.840 0.037 0.000 0.790 250 L CB 0.301 42.374 42.059 0.024 0.000 0.932 250 L HN 0.342 nan 8.230 nan 0.000 0.447 251 T N -2.567 112.005 114.554 0.030 0.000 2.665 251 T HA 0.575 4.947 4.350 0.037 0.000 0.303 251 T C -1.310 173.355 174.700 -0.058 0.000 1.334 251 T CA -0.012 62.100 62.100 0.021 0.000 1.011 251 T CB 0.993 69.946 68.868 0.141 0.000 1.573 251 T HN 0.215 nan 8.240 nan 0.000 0.492 252 S N -0.250 115.388 115.700 -0.103 0.000 2.632 252 S HA 0.513 5.005 4.470 0.037 0.000 0.289 252 S C 0.866 175.315 174.600 -0.252 0.000 1.115 252 S CA -0.462 57.653 58.200 -0.143 0.000 0.889 252 S CB 1.742 64.886 63.200 -0.093 0.000 1.116 252 S HN 0.911 nan 8.310 nan 0.000 0.486 253 E N 1.021 121.052 120.200 -0.282 0.000 2.058 253 E HA -0.181 4.191 4.350 0.037 0.000 0.194 253 E C 2.069 178.537 176.600 -0.219 0.000 0.997 253 E CA 1.580 57.753 56.400 -0.377 0.000 0.801 253 E CB -0.524 29.064 29.700 -0.186 0.000 0.746 253 E HN 0.802 nan 8.360 nan 0.000 0.450 254 A N 0.942 123.685 122.820 -0.128 0.000 1.902 254 A HA -0.256 4.086 4.320 0.037 0.000 0.217 254 A C 2.068 179.593 177.584 -0.098 0.000 1.181 254 A CA 1.774 53.758 52.037 -0.087 0.000 0.623 254 A CB -0.639 18.323 19.000 -0.064 0.000 0.818 254 A HN 0.483 nan 8.150 nan 0.000 0.443 255 E N -0.527 119.601 120.200 -0.120 0.000 2.051 255 E HA -0.206 4.166 4.350 0.037 0.000 0.192 255 E C 2.048 178.562 176.600 -0.143 0.000 0.991 255 E CA 1.523 57.843 56.400 -0.133 0.000 0.799 255 E CB -0.232 29.382 29.700 -0.144 0.000 0.748 255 E HN 0.647 nan 8.360 nan 0.000 0.449 256 M N -0.036 119.474 119.600 -0.149 0.000 2.117 256 M HA -0.137 4.366 4.480 0.037 0.000 0.262 256 M C 2.457 178.741 176.300 -0.028 0.000 1.065 256 M CA 1.491 56.736 55.300 -0.090 0.000 1.114 256 M CB -0.174 32.308 32.600 -0.197 0.000 1.361 256 M HN 0.061 nan 8.290 nan 0.000 0.408 257 R N 0.052 120.530 120.500 -0.036 0.000 2.092 257 R HA -0.156 4.207 4.340 0.037 0.000 0.231 257 R C 1.811 178.140 176.300 0.049 0.000 1.119 257 R CA 1.761 57.883 56.100 0.037 0.000 0.970 257 R CB -0.492 29.826 30.300 0.030 0.000 0.864 257 R HN 0.407 nan 8.270 nan 0.000 0.440 258 D N 0.712 121.112 120.400 0.001 0.000 2.097 258 D HA -0.175 4.487 4.640 0.037 0.000 0.195 258 D C 1.846 178.172 176.300 0.044 0.000 0.989 258 D CA 0.784 54.795 54.000 0.018 0.000 0.827 258 D CB 0.039 40.819 40.800 -0.033 0.000 0.966 258 D HN 0.021 nan 8.370 nan 0.000 0.456 259 L N 0.522 121.728 121.223 -0.028 0.000 2.017 259 L HA -0.004 4.358 4.340 0.037 0.000 0.208 259 L C 2.210 179.086 176.870 0.009 0.000 1.073 259 L CA 2.260 57.067 54.840 -0.055 0.000 0.745 259 L CB -1.091 40.865 42.059 -0.173 0.000 0.894 259 L HN 0.126 nan 8.230 nan 0.000 0.432 260 A N -1.459 121.392 122.820 0.053 0.000 1.902 260 A HA -0.293 4.049 4.320 0.037 0.000 0.217 260 A C 2.319 179.959 177.584 0.094 0.000 1.181 260 A CA 1.857 53.944 52.037 0.083 0.000 0.623 260 A CB -1.249 17.826 19.000 0.125 0.000 0.818 260 A HN 0.657 nan 8.150 nan 0.000 0.443 261 Y N 0.704 121.009 120.300 0.009 0.000 2.145 261 Y HA -0.199 4.375 4.550 0.039 0.000 0.286 261 Y C 2.257 178.154 175.900 -0.005 0.000 1.145 261 Y CA 2.286 60.389 58.100 0.005 0.000 1.148 261 Y CB -0.227 38.233 38.460 0.001 0.000 0.981 261 Y HN 0.268 nan 8.280 nan 0.000 0.507 262 K N -0.712 119.701 120.400 0.021 0.000 2.057 262 K HA -0.151 4.191 4.320 0.037 0.000 0.207 262 K C 1.986 178.519 176.600 -0.112 0.000 1.049 262 K CA 1.663 57.911 56.287 -0.064 0.000 0.931 262 K CB -0.393 32.106 32.500 -0.001 0.000 0.714 262 K HN 0.201 nan 8.250 nan 0.000 0.440 263 V N 1.312 121.184 119.914 -0.070 0.000 2.307 263 V HA -0.223 3.920 4.120 0.037 0.000 0.245 263 V C 2.213 178.258 176.094 -0.081 0.000 1.045 263 V CA 1.590 63.855 62.300 -0.059 0.000 1.024 263 V CB -0.442 31.368 31.823 -0.023 0.000 0.651 263 V HN 0.277 nan 8.190 nan 0.000 0.449 264 R N -0.824 119.615 120.500 -0.102 0.000 2.091 264 R HA -0.185 4.178 4.340 0.037 0.000 0.238 264 R C 2.361 178.561 176.300 -0.166 0.000 1.136 264 R CA 1.876 57.910 56.100 -0.111 0.000 0.959 264 R CB -0.796 29.446 30.300 -0.097 0.000 0.856 264 R HN 0.472 nan 8.270 nan 0.000 0.437 265 C N 0.004 119.132 119.300 -0.287 0.000 2.446 265 C HA -0.034 4.449 4.460 0.037 0.000 0.277 265 C C 2.949 177.853 174.990 -0.145 0.000 1.275 265 C CA 0.698 59.555 59.018 -0.268 0.000 1.727 265 C CB -0.936 26.559 27.740 -0.407 0.000 2.010 265 C HN 0.592 nan 8.230 nan 0.000 0.486 266 A N 0.170 122.918 122.820 -0.120 0.000 1.933 266 A HA -0.072 4.271 4.320 0.037 0.000 0.218 266 A C 1.993 179.546 177.584 -0.053 0.000 1.175 266 A CA 1.505 53.498 52.037 -0.073 0.000 0.628 266 A CB -0.470 18.494 19.000 -0.061 0.000 0.814 266 A HN 0.647 nan 8.150 nan 0.000 0.444 267 L N -1.756 119.435 121.223 -0.052 0.000 2.554 267 L HA 0.246 4.609 4.340 0.037 0.000 0.225 267 L C 1.515 178.371 176.870 -0.023 0.000 1.104 267 L CA 0.422 55.244 54.840 -0.030 0.000 0.866 267 L CB -0.204 41.841 42.059 -0.023 0.000 1.047 267 L HN 0.551 nan 8.230 nan 0.000 0.468 268 G N 1.536 110.313 108.800 -0.038 0.000 2.246 268 G HA2 -0.248 3.735 3.960 0.037 0.000 0.273 268 G HA3 -0.248 3.735 3.960 0.037 0.000 0.273 268 G C -0.219 174.677 174.900 -0.007 0.000 1.055 268 G CA 0.509 45.594 45.100 -0.024 0.000 0.851 268 G HN 0.189 nan 8.290 nan 0.000 0.500 269 V N -0.702 119.203 119.914 -0.015 0.000 2.769 269 V HA 0.716 4.859 4.120 0.037 0.000 0.312 269 V C 0.717 176.811 176.094 0.001 0.000 1.061 269 V CA -0.443 61.858 62.300 0.002 0.000 0.931 269 V CB 1.854 33.677 31.823 0.001 0.000 1.010 269 V HN 0.252 nan 8.190 nan 0.000 0.433 270 Q N 3.835 123.642 119.800 0.012 0.000 2.462 270 Q HA 0.362 4.725 4.340 0.037 0.000 0.224 270 Q C -0.087 175.922 176.000 0.016 0.000 0.911 270 Q CA 0.736 56.542 55.803 0.005 0.000 0.925 270 Q CB 0.554 29.286 28.738 -0.009 0.000 1.063 270 Q HN 0.639 nan 8.270 nan 0.000 0.572 271 L N 2.250 123.479 121.223 0.010 0.000 2.272 271 L HA 0.397 4.760 4.340 0.037 0.000 0.284 271 L C -0.149 176.773 176.870 0.087 0.000 1.045 271 L CA -0.688 54.172 54.840 0.033 0.000 0.842 271 L CB 0.645 42.612 42.059 -0.154 0.000 1.224 271 L HN 0.170 nan 8.230 nan 0.000 0.430 272 C N 0.370 119.740 119.300 0.115 0.000 3.288 272 C HA 0.948 5.430 4.460 0.037 0.000 0.318 272 C C 0.069 175.105 174.990 0.077 0.000 1.356 272 C CA -0.674 58.392 59.018 0.080 0.000 1.359 272 C CB 1.199 28.971 27.740 0.052 0.000 1.688 272 C HN 0.822 nan 8.230 nan 0.000 0.467 273 G N 0.793 109.629 108.800 0.061 0.000 2.513 273 G HA2 0.735 4.718 3.960 0.037 0.000 0.317 273 G HA3 0.735 4.718 3.960 0.037 0.000 0.317 273 G C -1.353 173.540 174.900 -0.012 0.000 1.277 273 G CA -0.655 44.467 45.100 0.037 0.000 0.955 273 G HN 0.913 nan 8.290 nan 0.000 0.484 274 I N 1.879 122.412 120.570 -0.062 0.000 2.406 274 I HA 0.271 4.464 4.170 0.037 0.000 0.290 274 I C -1.071 175.018 176.117 -0.046 0.000 0.999 274 I CA -0.851 60.443 61.300 -0.009 0.000 1.124 274 I CB 2.235 40.267 38.000 0.054 0.000 1.289 274 I HN 0.233 nan 8.210 nan 0.000 0.441 275 D N 7.235 127.624 120.400 -0.019 0.000 2.233 275 D HA 0.485 5.147 4.640 0.037 0.000 0.240 275 D C -0.811 175.512 176.300 0.038 0.000 1.074 275 D CA 0.091 54.054 54.000 -0.062 0.000 0.838 275 D CB 1.620 42.391 40.800 -0.048 0.000 1.124 275 D HN 0.273 nan 8.370 nan 0.000 0.475 276 F N 1.057 120.948 119.950 -0.099 0.000 2.599 276 F HA 0.691 5.240 4.527 0.036 0.000 0.311 276 F C -0.965 174.766 175.800 -0.116 0.000 1.076 276 F CA -1.269 56.669 58.000 -0.103 0.000 0.937 276 F CB 1.042 39.990 39.000 -0.086 0.000 1.282 276 F HN 0.234 nan 8.300 nan 0.000 0.460 277 I N -0.278 120.358 120.570 0.111 0.000 3.108 277 I HA 0.709 4.902 4.170 0.037 0.000 0.312 277 I C -1.515 174.681 176.117 0.131 0.000 1.095 277 I CA -1.234 60.057 61.300 -0.015 0.000 1.000 277 I CB 2.688 40.458 38.000 -0.384 0.000 1.229 277 I HN 0.666 nan 8.210 nan 0.000 0.454 278 K N 2.012 122.482 120.400 0.118 0.000 2.443 278 K HA 0.302 4.645 4.320 0.037 0.000 0.252 278 K C -1.160 175.502 176.600 0.103 0.000 0.933 278 K CA -0.653 55.700 56.287 0.110 0.000 0.792 278 K CB 2.513 35.086 32.500 0.121 0.000 1.185 278 K HN 0.648 nan 8.250 nan 0.000 0.425 279 E N 2.442 122.689 120.200 0.078 0.000 2.415 279 E HA -0.118 4.255 4.350 0.037 0.000 0.260 279 E C -0.027 176.616 176.600 0.071 0.000 1.016 279 E CA 0.362 56.810 56.400 0.081 0.000 0.924 279 E CB 0.101 29.845 29.700 0.073 0.000 0.961 279 E HN 0.560 nan 8.360 nan 0.000 0.459 280 N N 4.269 123.012 118.700 0.070 0.000 2.708 280 N HA -0.290 4.472 4.740 0.037 0.000 0.249 280 N C -0.808 174.731 175.510 0.048 0.000 1.097 280 N CA 1.647 54.727 53.050 0.050 0.000 0.710 280 N CB -1.079 37.432 38.487 0.040 0.000 1.032 280 N HN 0.879 nan 8.380 nan 0.000 0.551 281 E N -2.820 117.419 120.200 0.064 0.000 3.370 281 E HA -0.313 4.060 4.350 0.037 0.000 0.291 281 E C -0.546 176.085 176.600 0.053 0.000 0.916 281 E CA 1.291 57.727 56.400 0.061 0.000 0.981 281 E CB -0.879 28.846 29.700 0.042 0.000 1.498 281 E HN 0.735 nan 8.360 nan 0.000 0.452 282 Q N -0.952 118.877 119.800 0.048 0.000 2.433 282 Q HA 0.617 4.980 4.340 0.037 0.000 0.279 282 Q C 0.424 176.441 176.000 0.029 0.000 1.105 282 Q CA -0.291 55.532 55.803 0.034 0.000 0.815 282 Q CB 2.500 31.254 28.738 0.026 0.000 1.403 282 Q HN 0.183 nan 8.270 nan 0.000 0.435 283 G N 1.614 110.422 108.800 0.013 0.000 2.527 283 G HA2 -0.224 3.759 3.960 0.037 0.000 0.227 283 G HA3 -0.224 3.759 3.960 0.037 0.000 0.227 283 G C -0.746 174.142 174.900 -0.020 0.000 1.291 283 G CA -0.770 44.329 45.100 -0.002 0.000 0.904 283 G HN 0.579 nan 8.290 nan 0.000 0.577 284 N N 2.488 121.167 118.700 -0.034 0.000 2.492 284 N HA 0.435 5.198 4.740 0.037 0.000 0.260 284 N C -2.298 173.157 175.510 -0.092 0.000 1.215 284 N CA -0.609 52.397 53.050 -0.074 0.000 0.923 284 N CB 0.402 38.848 38.487 -0.068 0.000 1.092 284 N HN 0.340 nan 8.380 nan 0.000 0.448 285 P HA 0.086 nan 4.420 nan 0.000 0.265 285 P C -0.531 176.672 177.300 -0.163 0.000 1.193 285 P CA 0.270 63.174 63.100 -0.326 0.000 0.765 285 P CB 0.479 31.570 31.700 -1.016 0.000 0.823 286 L N 3.362 124.577 121.223 -0.013 0.000 2.316 286 L HA 0.332 4.694 4.340 0.037 0.000 0.280 286 L C -0.191 176.698 176.870 0.033 0.000 1.006 286 L CA -1.105 53.730 54.840 -0.009 0.000 0.836 286 L CB 1.533 43.589 42.059 -0.005 0.000 1.221 286 L HN 0.063 nan 8.230 nan 0.000 0.418 287 V N 4.252 124.169 119.914 0.005 0.000 2.470 287 V HA 0.006 4.148 4.120 0.037 0.000 0.276 287 V C 1.056 177.156 176.094 0.009 0.000 1.040 287 V CA 0.005 62.326 62.300 0.035 0.000 1.008 287 V CB 1.433 33.259 31.823 0.006 0.000 0.990 287 V HN 0.702 nan 8.190 nan 0.000 0.477 288 V N 0.387 120.306 119.914 0.008 0.000 3.621 288 V HA 0.469 4.611 4.120 0.037 0.000 0.263 288 V C 0.239 176.335 176.094 0.004 0.000 1.272 288 V CA 0.513 62.806 62.300 -0.012 0.000 1.080 288 V CB 0.523 32.315 31.823 -0.052 0.000 0.816 288 V HN 0.795 nan 8.190 nan 0.000 0.451 289 D N -0.942 119.465 120.400 0.011 0.000 2.787 289 D HA 0.529 5.191 4.640 0.037 0.000 0.215 289 D C -1.595 174.717 176.300 0.019 0.000 1.246 289 D CA -0.082 53.929 54.000 0.018 0.000 0.798 289 D CB 2.474 43.292 40.800 0.029 0.000 1.649 289 D HN 0.003 nan 8.370 nan 0.000 0.507 290 V N 3.639 123.564 119.914 0.019 0.000 2.577 290 V HA 0.577 4.720 4.120 0.037 0.000 0.303 290 V C -0.478 175.633 176.094 0.028 0.000 1.042 290 V CA -0.952 61.360 62.300 0.020 0.000 0.872 290 V CB 1.840 33.671 31.823 0.013 0.000 0.998 290 V HN 0.496 nan 8.190 nan 0.000 0.423 291 N N 2.539 121.262 118.700 0.039 0.000 2.362 291 N HA 0.549 5.311 4.740 0.037 0.000 0.298 291 N C -0.571 174.970 175.510 0.053 0.000 1.048 291 N CA -0.458 52.624 53.050 0.054 0.000 0.858 291 N CB 2.601 41.134 38.487 0.077 0.000 1.218 291 N HN 0.410 nan 8.380 nan 0.000 0.488 292 V N 2.025 121.961 119.914 0.038 0.000 2.614 292 V HA 0.144 4.286 4.120 0.037 0.000 0.291 292 V C 0.828 177.027 176.094 0.174 0.000 1.049 292 V CA -0.510 61.807 62.300 0.028 0.000 1.038 292 V CB -0.528 31.197 31.823 -0.164 0.000 0.980 292 V HN 0.801 nan 8.190 nan 0.000 0.481 293 F N 4.530 124.505 119.950 0.041 0.000 2.526 293 F HA -0.166 4.383 4.527 0.036 0.000 0.225 293 F C -1.532 174.301 175.800 0.054 0.000 1.031 293 F CA -0.815 57.266 58.000 0.134 0.000 0.915 293 F CB -0.109 38.989 39.000 0.165 0.000 0.952 293 F HN 0.469 nan 8.300 nan 0.000 0.834 294 P HA 0.046 nan 4.420 nan 0.000 0.302 294 P C 0.380 177.629 177.300 -0.085 0.000 1.301 294 P CA 0.573 63.665 63.100 -0.013 0.000 0.745 294 P CB 0.634 32.290 31.700 -0.073 0.000 1.331 295 S N -2.885 112.697 115.700 -0.197 0.000 2.528 295 S HA -0.050 4.442 4.470 0.037 0.000 0.219 295 S C 0.433 174.865 174.600 -0.279 0.000 0.985 295 S CA -0.080 58.011 58.200 -0.183 0.000 0.914 295 S CB -1.256 61.849 63.200 -0.158 0.000 0.776 295 S HN 0.377 nan 8.310 nan 0.000 0.526 296 Y N 1.096 120.952 120.300 -0.739 0.000 4.079 296 Y HA -0.197 4.376 4.550 0.039 0.000 0.223 296 Y C 1.511 176.866 175.900 -0.907 0.000 1.155 296 Y CA 0.666 58.178 58.100 -0.979 0.000 1.805 296 Y CB -1.938 36.401 38.460 -0.202 0.000 1.571 296 Y HN 0.638 nan 8.280 nan 0.000 0.654 297 G N -1.845 106.424 108.800 -0.884 0.000 2.199 297 G HA2 0.175 4.157 3.960 0.037 0.000 0.254 297 G HA3 0.175 4.157 3.960 0.037 0.000 0.254 297 G C 0.890 175.688 174.900 -0.171 0.000 0.982 297 G CA 0.648 45.562 45.100 -0.309 0.000 0.632 297 G HN 2.076 nan 8.290 nan 0.000 0.529 298 G N -0.179 108.512 108.800 -0.182 0.000 3.019 298 G HA2 0.360 4.342 3.960 0.037 0.000 0.686 298 G HA3 0.360 4.342 3.960 0.037 0.000 0.686 298 G C 0.131 174.972 174.900 -0.099 0.000 1.056 298 G CA 0.132 45.159 45.100 -0.122 0.000 0.774 298 G HN 1.560 nan 8.290 nan 0.000 0.583 299 K N -1.329 119.017 120.400 -0.089 0.000 4.361 299 K HA -0.137 4.206 4.320 0.037 0.000 0.294 299 K C 0.800 177.383 176.600 -0.029 0.000 0.970 299 K CA 1.250 57.511 56.287 -0.043 0.000 0.913 299 K CB -1.967 30.514 32.500 -0.031 0.000 1.583 299 K HN 2.026 nan 8.250 nan 0.000 0.438 300 V N -1.806 118.114 119.914 0.011 0.000 2.834 300 V HA 0.427 4.569 4.120 0.037 0.000 0.313 300 V C 0.618 176.849 176.094 0.229 0.000 1.060 300 V CA -0.978 61.356 62.300 0.057 0.000 0.989 300 V CB 1.898 33.807 31.823 0.143 0.000 1.041 300 V HN 0.420 nan 8.190 nan 0.000 0.459 301 D N 0.942 121.453 120.400 0.186 0.000 2.458 301 D HA 0.051 4.713 4.640 0.037 0.000 0.243 301 D C 0.562 177.112 176.300 0.417 0.000 1.146 301 D CA 0.134 54.286 54.000 0.253 0.000 0.877 301 D CB 0.604 41.499 40.800 0.158 0.000 1.176 301 D HN 0.550 nan 8.370 nan 0.000 0.461 302 F N 3.190 123.239 119.950 0.165 0.000 2.095 302 F HA -0.182 4.367 4.527 0.038 0.000 0.298 302 F C 1.722 177.541 175.800 0.030 0.000 1.104 302 F CA 1.601 59.581 58.000 -0.033 0.000 1.232 302 F CB 0.036 38.828 39.000 -0.347 0.000 0.987 302 F HN 0.449 nan 8.300 nan 0.000 0.475 303 D N -0.691 119.775 120.400 0.109 0.000 2.144 303 D HA -0.239 4.424 4.640 0.037 0.000 0.199 303 D C 1.825 178.033 176.300 -0.154 0.000 0.984 303 D CA 1.379 55.333 54.000 -0.076 0.000 0.834 303 D CB -0.894 39.893 40.800 -0.022 0.000 0.955 303 D HN 0.546 nan 8.370 nan 0.000 0.465 304 W N 1.168 122.379 121.300 -0.150 0.000 2.332 304 W HA -0.254 4.428 4.660 0.037 0.000 0.321 304 W C 2.172 178.586 176.519 -0.175 0.000 1.219 304 W CA 1.291 58.545 57.345 -0.151 0.000 1.277 304 W CB -0.903 28.516 29.460 -0.068 0.000 1.161 304 W HN -0.065 nan 8.180 nan 0.000 0.476 305 F N 1.345 121.165 119.950 -0.216 0.000 2.091 305 F HA -0.292 4.257 4.527 0.037 0.000 0.299 305 F C 2.432 177.882 175.800 -0.584 0.000 1.103 305 F CA 3.421 61.113 58.000 -0.513 0.000 1.228 305 F CB -1.059 37.926 39.000 -0.026 0.000 0.984 305 F HN -0.117 nan 8.300 nan 0.000 0.477 306 V N -1.568 118.055 119.914 -0.484 0.000 2.515 306 V HA -0.210 3.933 4.120 0.037 0.000 0.250 306 V C 2.135 177.923 176.094 -0.510 0.000 1.058 306 V CA 2.085 64.083 62.300 -0.504 0.000 1.064 306 V CB -1.101 30.468 31.823 -0.423 0.000 0.675 306 V HN 0.550 nan 8.190 nan 0.000 0.461 307 E N 0.359 120.150 120.200 -0.682 0.000 2.077 307 E HA -0.224 4.148 4.350 0.037 0.000 0.193 307 E C 2.138 178.395 176.600 -0.572 0.000 0.989 307 E CA 1.280 57.263 56.400 -0.694 0.000 0.800 307 E CB 0.009 29.292 29.700 -0.696 0.000 0.746 307 E HN 0.500 nan 8.360 nan 0.000 0.452 308 K N 0.273 120.228 120.400 -0.741 0.000 2.103 308 K HA -0.055 4.287 4.320 0.037 0.000 0.204 308 K C 2.176 178.399 176.600 -0.628 0.000 1.052 308 K CA 0.580 56.436 56.287 -0.717 0.000 0.945 308 K CB -0.473 31.413 32.500 -1.024 0.000 0.722 308 K HN 0.109 nan 8.250 nan 0.000 0.443 309 V N 1.740 121.201 119.914 -0.756 0.000 2.343 309 V HA -0.231 3.911 4.120 0.037 0.000 0.247 309 V C 2.461 178.338 176.094 -0.363 0.000 1.051 309 V CA 1.938 63.887 62.300 -0.585 0.000 1.036 309 V CB -0.799 30.620 31.823 -0.673 0.000 0.654 309 V HN 0.267 nan 8.190 nan 0.000 0.451 310 A N -0.195 122.358 122.820 -0.445 0.000 1.902 310 A HA -0.208 4.135 4.320 0.037 0.000 0.217 310 A C 2.169 179.536 177.584 -0.362 0.000 1.181 310 A CA 2.098 53.752 52.037 -0.638 0.000 0.623 310 A CB -0.603 17.651 19.000 -1.244 0.000 0.818 310 A HN 0.446 nan 8.150 nan 0.000 0.443 311 L N -0.178 120.867 121.223 -0.297 0.000 2.012 311 L HA -0.199 4.164 4.340 0.037 0.000 0.210 311 L C 2.627 179.451 176.870 -0.077 0.000 1.073 311 L CA 2.324 57.075 54.840 -0.148 0.000 0.748 311 L CB -1.016 40.942 42.059 -0.169 0.000 0.891 311 L HN 0.558 nan 8.230 nan 0.000 0.431 312 C N -1.238 117.988 119.300 -0.123 0.000 2.413 312 C HA -0.266 4.216 4.460 0.037 0.000 0.276 312 C C 2.777 177.765 174.990 -0.003 0.000 1.236 312 C CA 1.134 60.107 59.018 -0.075 0.000 1.735 312 C CB -1.223 26.440 27.740 -0.128 0.000 2.031 312 C HN 0.707 nan 8.230 nan 0.000 0.474 313 Y N 2.186 122.442 120.300 -0.073 0.000 2.114 313 Y HA -0.231 4.342 4.550 0.038 0.000 0.282 313 Y C 2.798 178.736 175.900 0.063 0.000 1.165 313 Y CA 2.975 61.084 58.100 0.015 0.000 1.148 313 Y CB -0.665 37.839 38.460 0.073 0.000 0.972 313 Y HN 0.574 nan 8.280 nan 0.000 0.504 314 T N -1.894 112.778 114.554 0.197 0.000 2.833 314 T HA -0.112 4.261 4.350 0.037 0.000 0.269 314 T C 0.783 175.483 174.700 0.001 0.000 1.054 314 T CA 1.036 63.218 62.100 0.136 0.000 1.135 314 T CB -0.378 68.614 68.868 0.207 0.000 0.869 314 T HN 0.431 nan 8.240 nan 0.000 0.466 315 E N 0.000 120.192 120.200 -0.014 0.000 2.725 315 E HA 0.000 4.372 4.350 0.037 0.000 0.291 315 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 315 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440