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 2xml_1_B DATA FIRST_RESID 10 DATA SEQUENCE LNPSCKIMTF RPSMEEFREF NKYLAYMESK GAHRAGLAKV IPPKEWKPRQ DATA SEQUENCE CYDDIDNLLI PAPIQQMVTG QSGLFTQYNI QKKAMTVKEF RQLANSGKYC DATA SEQUENCE TPRYLDYEDL ERKYWKNLTF VAPIYGADIN GSIYDEGVDE WNIARLNTVL DATA SEQUENCE DVVEEECGIS IEGVNTPYLY FGMWKTTFAW HTEDMDLYSI NYLHFGEPKS DATA SEQUENCE WYAIPPEHGK RLERLAQGFF PSSSQGCDAF LRHKMTLISP SVLKKYGIPF DATA SEQUENCE DKITQEAGEF MITFPYGYHA GFNHGFNCAE STNFATVRWI DYGKVAKLCT DATA SEQUENCE CRKDMVKISM DIFVRKFQPD RYQLWKQGKD IYTIDHTK 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.841 176.870 -0.048 0.000 1.165 10 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 10 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 11 N N 4.152 122.807 118.700 -0.075 0.000 2.898 11 N HA 0.559 5.300 4.740 0.001 0.000 0.245 11 N C -1.386 174.091 175.510 -0.056 0.000 1.185 11 N CA -1.723 51.286 53.050 -0.070 0.000 0.879 11 N CB 1.831 40.263 38.487 -0.093 0.000 1.157 11 N HN 0.489 nan 8.380 nan 0.000 0.503 12 P HA -0.083 nan 4.420 nan 0.000 0.223 12 P C 0.853 178.150 177.300 -0.005 0.000 1.151 12 P CA 0.773 63.864 63.100 -0.015 0.000 0.787 12 P CB 0.198 31.894 31.700 -0.008 0.000 0.788 13 S N -0.959 114.734 115.700 -0.013 0.000 2.453 13 S HA -0.066 4.405 4.470 0.001 0.000 0.231 13 S C 1.167 175.766 174.600 -0.002 0.000 1.005 13 S CA 0.648 58.843 58.200 -0.008 0.000 0.949 13 S CB -1.622 61.568 63.200 -0.017 0.000 0.774 13 S HN 0.194 nan 8.310 nan 0.000 0.510 14 C N 1.757 121.051 119.300 -0.010 0.000 4.432 14 C HA -0.092 4.369 4.460 0.001 0.000 0.294 14 C C 0.366 175.359 174.990 0.006 0.000 1.398 14 C CA 0.168 59.184 59.018 -0.003 0.000 1.988 14 C CB -2.456 25.313 27.740 0.048 0.000 1.251 14 C HN 0.541 nan 8.230 nan 0.000 0.791 15 K N 0.296 120.691 120.400 -0.008 0.000 2.144 15 K HA 0.562 4.883 4.320 0.001 0.000 0.270 15 K C 0.360 176.967 176.600 0.011 0.000 1.005 15 K CA -0.354 55.933 56.287 0.001 0.000 0.932 15 K CB 0.919 33.411 32.500 -0.014 0.000 1.021 15 K HN 0.468 nan 8.250 nan 0.000 0.462 16 I N 3.816 124.409 120.570 0.039 0.000 2.662 16 I HA -0.050 4.121 4.170 0.001 0.000 0.285 16 I C 0.759 176.889 176.117 0.021 0.000 1.161 16 I CA 0.546 61.880 61.300 0.057 0.000 1.415 16 I CB 0.029 38.073 38.000 0.074 0.000 1.385 16 I HN 0.285 nan 8.210 nan 0.000 0.552 17 M N 5.497 125.114 119.600 0.028 0.000 2.314 17 M HA 0.322 4.803 4.480 0.001 0.000 0.342 17 M C -0.141 176.110 176.300 -0.082 0.000 1.171 17 M CA -0.126 55.112 55.300 -0.103 0.000 1.098 17 M CB 1.401 33.880 32.600 -0.202 0.000 1.559 17 M HN 0.467 nan 8.290 nan 0.000 0.459 18 T N 2.810 117.232 114.554 -0.219 0.000 2.812 18 T HA 0.617 4.968 4.350 0.001 0.000 0.282 18 T C -1.043 173.544 174.700 -0.188 0.000 0.990 18 T CA -0.407 61.654 62.100 -0.066 0.000 0.960 18 T CB 0.478 69.340 68.868 -0.011 0.000 0.948 18 T HN 0.248 nan 8.240 nan 0.000 0.438 19 F N 2.011 122.066 119.950 0.175 0.000 2.443 19 F HA 0.552 5.080 4.527 0.002 0.000 0.335 19 F C 1.094 176.993 175.800 0.166 0.000 1.104 19 F CA -1.167 56.978 58.000 0.243 0.000 1.013 19 F CB 1.479 40.744 39.000 0.441 0.000 1.136 19 F HN 0.243 nan 8.300 nan 0.000 0.470 20 R N 2.694 123.364 120.500 0.283 0.000 2.724 20 R HA 0.283 4.624 4.340 0.001 0.000 0.284 20 R C -2.634 173.710 176.300 0.073 0.000 1.481 20 R CA -1.633 54.539 56.100 0.119 0.000 1.652 20 R CB 0.268 30.606 30.300 0.063 0.000 1.175 20 R HN 0.327 nan 8.270 nan 0.000 0.613 21 P HA -0.034 nan 4.420 nan 0.000 0.268 21 P C 0.161 177.390 177.300 -0.118 0.000 1.205 21 P CA 0.075 63.118 63.100 -0.096 0.000 0.771 21 P CB 1.051 32.475 31.700 -0.461 0.000 0.858 22 S N 2.085 117.748 115.700 -0.061 0.000 2.608 22 S HA 0.079 4.550 4.470 0.001 0.000 0.261 22 S C 1.349 175.920 174.600 -0.049 0.000 1.314 22 S CA -0.516 57.654 58.200 -0.051 0.000 0.992 22 S CB 0.343 63.532 63.200 -0.018 0.000 0.935 22 S HN 0.399 nan 8.310 nan 0.000 0.564 23 M N 1.686 121.271 119.600 -0.026 0.000 2.202 23 M HA -0.005 4.476 4.480 0.001 0.000 0.262 23 M C 2.328 178.666 176.300 0.063 0.000 1.063 23 M CA 2.429 57.747 55.300 0.029 0.000 1.097 23 M CB -1.588 31.038 32.600 0.043 0.000 1.382 23 M HN 0.980 nan 8.290 nan 0.000 0.413 24 E N 0.007 120.224 120.200 0.028 0.000 2.072 24 E HA -0.192 4.159 4.350 0.001 0.000 0.190 24 E C 1.788 178.395 176.600 0.011 0.000 0.982 24 E CA 1.700 58.113 56.400 0.021 0.000 0.803 24 E CB -1.117 28.589 29.700 0.011 0.000 0.755 24 E HN 0.829 nan 8.360 nan 0.000 0.453 25 E N -1.347 118.851 120.200 -0.003 0.000 2.274 25 E HA 0.029 4.379 4.350 0.001 0.000 0.194 25 E C 1.787 178.351 176.600 -0.060 0.000 0.996 25 E CA 0.911 57.303 56.400 -0.013 0.000 0.840 25 E CB -0.149 29.539 29.700 -0.020 0.000 0.772 25 E HN 0.646 nan 8.360 nan 0.000 0.491 26 F N 1.190 120.989 119.950 -0.252 0.000 2.317 26 F HA 0.079 4.606 4.527 0.002 0.000 0.293 26 F C 2.198 177.971 175.800 -0.046 0.000 1.085 26 F CA 0.513 58.324 58.000 -0.314 0.000 1.390 26 F CB 0.221 38.933 39.000 -0.481 0.000 1.077 26 F HN -0.253 nan 8.300 nan 0.000 0.517 27 R N 0.419 120.863 120.500 -0.093 0.000 2.140 27 R HA -0.172 4.169 4.340 0.001 0.000 0.250 27 R C 0.035 176.243 176.300 -0.153 0.000 1.150 27 R CA 1.497 57.530 56.100 -0.111 0.000 0.966 27 R CB -0.362 29.932 30.300 -0.010 0.000 0.869 27 R HN 0.207 nan 8.270 nan 0.000 0.445 28 E N 0.312 120.436 120.200 -0.127 0.000 2.035 28 E HA -0.013 4.338 4.350 0.001 0.000 0.271 28 E C 0.108 176.551 176.600 -0.262 0.000 0.953 28 E CA -0.211 56.092 56.400 -0.162 0.000 0.777 28 E CB 0.893 30.523 29.700 -0.116 0.000 1.104 28 E HN 0.111 nan 8.360 nan 0.000 0.408 29 F N 5.244 124.783 119.950 -0.686 0.000 2.069 29 F HA -0.274 4.254 4.527 0.001 0.000 0.298 29 F C 1.474 176.808 175.800 -0.776 0.000 1.113 29 F CA 1.792 59.047 58.000 -1.242 0.000 1.214 29 F CB 0.072 38.041 39.000 -1.718 0.000 0.978 29 F HN 0.349 nan 8.300 nan 0.000 0.474 30 N N 0.804 119.036 118.700 -0.780 0.000 2.149 30 N HA -0.237 4.504 4.740 0.001 0.000 0.188 30 N C 1.985 177.190 175.510 -0.509 0.000 1.019 30 N CA 1.595 54.215 53.050 -0.716 0.000 0.857 30 N CB -0.453 37.820 38.487 -0.355 0.000 0.997 30 N HN 0.445 nan 8.380 nan 0.000 0.426 31 K N -0.005 120.196 120.400 -0.331 0.000 2.057 31 K HA -0.159 4.162 4.320 0.001 0.000 0.206 31 K C 1.997 178.504 176.600 -0.156 0.000 1.050 31 K CA 0.861 57.034 56.287 -0.189 0.000 0.935 31 K CB -0.173 32.265 32.500 -0.103 0.000 0.715 31 K HN 0.082 nan 8.250 nan 0.000 0.439 32 Y N 1.143 121.256 120.300 -0.312 0.000 2.242 32 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 32 Y C 1.908 177.658 175.900 -0.250 0.000 1.137 32 Y CA 1.049 59.039 58.100 -0.183 0.000 1.181 32 Y CB -0.153 38.282 38.460 -0.040 0.000 0.989 32 Y HN 0.103 nan 8.280 nan 0.000 0.527 33 L N 0.422 121.321 121.223 -0.541 0.000 2.017 33 L HA -0.125 4.216 4.340 0.001 0.000 0.208 33 L C 2.425 179.098 176.870 -0.328 0.000 1.073 33 L CA 2.209 56.729 54.840 -0.533 0.000 0.745 33 L CB -1.334 40.216 42.059 -0.848 0.000 0.894 33 L HN 0.189 nan 8.230 nan 0.000 0.432 34 A N -1.253 121.388 122.820 -0.298 0.000 1.908 34 A HA -0.322 3.998 4.320 0.001 0.000 0.218 34 A C 2.331 179.822 177.584 -0.155 0.000 1.181 34 A CA 2.032 53.958 52.037 -0.184 0.000 0.627 34 A CB -1.321 17.590 19.000 -0.148 0.000 0.818 34 A HN 0.687 nan 8.150 nan 0.000 0.445 35 Y N 0.007 120.124 120.300 -0.304 0.000 2.181 35 Y HA -0.212 4.338 4.550 0.001 0.000 0.288 35 Y C 2.303 178.005 175.900 -0.329 0.000 1.146 35 Y CA 2.175 60.093 58.100 -0.305 0.000 1.164 35 Y CB -0.376 37.847 38.460 -0.395 0.000 0.982 35 Y HN 0.295 nan 8.280 nan 0.000 0.515 36 M N 0.080 119.329 119.600 -0.586 0.000 2.080 36 M HA -0.249 4.232 4.480 0.001 0.000 0.260 36 M C 2.061 178.227 176.300 -0.223 0.000 1.068 36 M CA 2.158 57.077 55.300 -0.635 0.000 1.109 36 M CB -0.360 31.840 32.600 -0.667 0.000 1.342 36 M HN 0.285 nan 8.290 nan 0.000 0.405 37 E N -0.146 119.986 120.200 -0.114 0.000 2.204 37 E HA -0.143 4.207 4.350 0.001 0.000 0.194 37 E C 2.031 178.639 176.600 0.013 0.000 0.989 37 E CA 1.471 57.886 56.400 0.025 0.000 0.824 37 E CB -0.118 29.517 29.700 -0.107 0.000 0.756 37 E HN 0.549 nan 8.360 nan 0.000 0.477 38 S N 0.664 116.289 115.700 -0.124 0.000 2.481 38 S HA -0.038 4.433 4.470 0.001 0.000 0.231 38 S C 1.536 176.058 174.600 -0.130 0.000 0.996 38 S CA 0.598 58.730 58.200 -0.114 0.000 0.942 38 S CB 0.109 63.223 63.200 -0.144 0.000 0.768 38 S HN 0.004 nan 8.310 nan 0.000 0.520 39 K N 0.779 121.071 120.400 -0.180 0.000 2.374 39 K HA 0.321 4.642 4.320 0.001 0.000 0.196 39 K C 1.257 177.836 176.600 -0.036 0.000 1.023 39 K CA 0.524 56.743 56.287 -0.112 0.000 1.103 39 K CB -0.167 32.264 32.500 -0.114 0.000 0.848 39 K HN 0.561 nan 8.250 nan 0.000 0.528 40 G N 1.149 109.938 108.800 -0.018 0.000 2.132 40 G HA2 -0.332 3.628 3.960 0.001 0.000 0.234 40 G HA3 -0.332 3.628 3.960 0.001 0.000 0.234 40 G C 1.070 175.838 174.900 -0.221 0.000 0.989 40 G CA 0.492 45.506 45.100 -0.144 0.000 0.676 40 G HN 0.355 nan 8.290 nan 0.000 0.522 41 A N 0.731 123.534 122.820 -0.030 0.000 1.948 41 A HA -0.109 4.212 4.320 0.001 0.000 0.220 41 A C 2.033 179.350 177.584 -0.444 0.000 1.177 41 A CA 2.285 54.318 52.037 -0.007 0.000 0.636 41 A CB -0.749 18.413 19.000 0.271 0.000 0.815 41 A HN 1.308 nan 8.150 nan 0.000 0.449 42 H N -1.018 117.550 119.070 -0.837 0.000 2.546 42 H HA 0.079 4.636 4.556 0.001 0.000 0.277 42 H C 1.695 176.708 175.328 -0.526 0.000 1.004 42 H CA 1.039 56.255 56.048 -1.387 0.000 1.231 42 H CB -0.434 28.726 29.762 -1.003 0.000 1.382 42 H HN 0.529 nan 8.280 nan 0.000 0.580 43 R N 0.582 120.684 120.500 -0.664 0.000 2.189 43 R HA 0.107 4.447 4.340 0.001 0.000 0.218 43 R C 2.210 178.437 176.300 -0.122 0.000 1.074 43 R CA 0.847 56.747 56.100 -0.333 0.000 0.991 43 R CB 0.080 30.197 30.300 -0.306 0.000 0.883 43 R HN 0.381 nan 8.270 nan 0.000 0.457 44 A N -0.129 122.628 122.820 -0.106 0.000 2.123 44 A HA 0.204 4.524 4.320 0.001 0.000 0.214 44 A C 1.638 179.288 177.584 0.110 0.000 1.152 44 A CA 0.974 53.028 52.037 0.030 0.000 0.728 44 A CB 0.034 19.064 19.000 0.050 0.000 0.814 44 A HN 0.416 nan 8.150 nan 0.000 0.464 45 G N -2.323 106.533 108.800 0.093 0.000 2.217 45 G HA2 -0.121 3.840 3.960 0.001 0.000 0.246 45 G HA3 -0.121 3.840 3.960 0.001 0.000 0.246 45 G C -0.046 175.097 174.900 0.405 0.000 0.990 45 G CA 0.530 45.769 45.100 0.231 0.000 0.627 45 G HN 1.436 nan 8.290 nan 0.000 0.522 46 L N -0.444 121.012 121.223 0.388 0.000 2.545 46 L HA 0.859 5.200 4.340 0.001 0.000 0.258 46 L C -0.723 176.340 176.870 0.321 0.000 0.942 46 L CA 0.237 55.259 54.840 0.303 0.000 0.855 46 L CB 1.749 43.887 42.059 0.132 0.000 1.374 46 L HN 1.414 nan 8.230 nan 0.000 0.411 47 A N 3.326 126.329 122.820 0.304 0.000 2.556 47 A HA 0.793 5.114 4.320 0.001 0.000 0.294 47 A C -1.669 176.028 177.584 0.188 0.000 1.091 47 A CA -0.677 51.563 52.037 0.338 0.000 0.704 47 A CB 1.779 21.148 19.000 0.615 0.000 1.300 47 A HN 0.733 nan 8.150 nan 0.000 0.406 48 K N 0.967 121.501 120.400 0.222 0.000 2.206 48 K HA 0.677 4.997 4.320 0.001 0.000 0.264 48 K C -1.668 175.142 176.600 0.350 0.000 0.967 48 K CA -0.362 56.030 56.287 0.174 0.000 0.844 48 K CB 1.679 34.215 32.500 0.059 0.000 1.099 48 K HN 0.418 nan 8.250 nan 0.000 0.441 49 V N 6.263 126.375 119.914 0.329 0.000 2.444 49 V HA 0.385 4.506 4.120 0.001 0.000 0.294 49 V C -0.372 175.842 176.094 0.201 0.000 1.022 49 V CA -0.747 61.752 62.300 0.331 0.000 0.850 49 V CB 1.356 33.368 31.823 0.316 0.000 0.992 49 V HN 0.750 nan 8.190 nan 0.000 0.426 50 I N 8.263 128.900 120.570 0.110 0.000 2.307 50 I HA 0.344 4.514 4.170 0.001 0.000 0.289 50 I C -2.020 174.001 176.117 -0.160 0.000 1.021 50 I CA -1.795 59.512 61.300 0.011 0.000 1.224 50 I CB 1.909 39.918 38.000 0.015 0.000 1.376 50 I HN 0.423 nan 8.210 nan 0.000 0.470 51 P HA 0.227 nan 4.420 nan 0.000 0.274 51 P C -2.576 174.433 177.300 -0.486 0.000 1.246 51 P CA -1.495 61.103 63.100 -0.837 0.000 0.795 51 P CB -0.317 30.747 31.700 -1.061 0.000 1.006 52 P HA 0.048 nan 4.420 nan 0.000 0.269 52 P C 0.971 178.215 177.300 -0.093 0.000 1.215 52 P CA 0.106 63.066 63.100 -0.235 0.000 0.780 52 P CB 0.211 31.791 31.700 -0.200 0.000 0.898 53 K N 2.764 123.140 120.400 -0.041 0.000 2.113 53 K HA -0.187 4.134 4.320 0.001 0.000 0.208 53 K C 1.674 178.288 176.600 0.024 0.000 1.047 53 K CA 2.110 58.397 56.287 -0.000 0.000 0.928 53 K CB -1.378 31.120 32.500 -0.003 0.000 0.716 53 K HN 0.778 nan 8.250 nan 0.000 0.446 54 E N -1.410 118.808 120.200 0.030 0.000 2.338 54 E HA -0.143 4.208 4.350 0.001 0.000 0.197 54 E C 0.487 177.138 176.600 0.086 0.000 1.007 54 E CA 0.159 56.586 56.400 0.045 0.000 0.849 54 E CB -0.434 29.293 29.700 0.046 0.000 0.774 54 E HN 0.704 nan 8.360 nan 0.000 0.506 55 W N 2.408 123.654 121.300 -0.089 0.000 2.388 55 W HA 0.293 4.953 4.660 0.001 0.000 0.308 55 W C -0.588 175.900 176.519 -0.051 0.000 1.263 55 W CA -0.393 56.912 57.345 -0.068 0.000 1.286 55 W CB 0.602 29.981 29.460 -0.134 0.000 1.294 55 W HN -0.292 nan 8.180 nan 0.000 0.493 56 K N 8.406 128.398 120.400 -0.679 0.000 2.507 56 K HA 0.206 4.527 4.320 0.001 0.000 0.253 56 K C -1.597 174.413 176.600 -0.983 0.000 0.969 56 K CA -1.515 54.354 56.287 -0.697 0.000 0.908 56 K CB 2.131 34.424 32.500 -0.345 0.000 1.127 56 K HN 0.251 nan 8.250 nan 0.000 0.437 57 P HA -0.103 nan 4.420 nan 0.000 0.229 57 P C -0.370 176.578 177.300 -0.586 0.000 1.160 57 P CA 0.637 63.105 63.100 -1.053 0.000 0.777 57 P CB 0.527 31.317 31.700 -1.516 0.000 0.814 58 R N -0.191 120.001 120.500 -0.514 0.000 2.548 58 R HA 0.180 4.521 4.340 0.001 0.000 0.280 58 R C 1.009 177.004 176.300 -0.508 0.000 1.061 58 R CA -0.473 55.330 56.100 -0.495 0.000 0.915 58 R CB 1.347 31.248 30.300 -0.665 0.000 1.210 58 R HN -0.249 nan 8.270 nan 0.000 0.442 59 Q N 0.796 120.380 119.800 -0.361 0.000 2.137 59 Q HA 0.016 4.357 4.340 0.001 0.000 0.198 59 Q C 0.403 176.236 176.000 -0.279 0.000 0.960 59 Q CA 0.862 56.504 55.803 -0.269 0.000 0.847 59 Q CB 0.336 28.968 28.738 -0.177 0.000 0.915 59 Q HN 0.413 nan 8.270 nan 0.000 0.448 60 C N -0.130 118.971 119.300 -0.332 0.000 2.551 60 C HA 0.389 4.850 4.460 0.001 0.000 0.332 60 C C 0.099 174.911 174.990 -0.297 0.000 1.139 60 C CA -0.700 58.164 59.018 -0.256 0.000 1.328 60 C CB 0.019 27.678 27.740 -0.135 0.000 1.903 60 C HN 0.386 nan 8.230 nan 0.000 0.459 61 Y N 1.812 122.044 120.300 -0.113 0.000 2.466 61 Y HA 0.095 4.645 4.550 0.001 0.000 0.272 61 Y C 1.798 177.603 175.900 -0.157 0.000 1.169 61 Y CA 0.422 58.426 58.100 -0.160 0.000 1.285 61 Y CB -0.164 38.080 38.460 -0.360 0.000 1.078 61 Y HN 0.644 nan 8.280 nan 0.000 0.523 62 D N 0.246 120.646 120.400 0.000 0.000 2.123 62 D HA -0.191 4.450 4.640 0.001 0.000 0.196 62 D C 1.501 177.807 176.300 0.010 0.000 0.992 62 D CA 1.528 55.522 54.000 -0.010 0.000 0.833 62 D CB -0.131 40.657 40.800 -0.020 0.000 0.954 62 D HN 0.279 nan 8.370 nan 0.000 0.455 63 D N 0.028 120.437 120.400 0.016 0.000 2.263 63 D HA -0.092 4.549 4.640 0.001 0.000 0.208 63 D C 1.940 178.274 176.300 0.056 0.000 0.971 63 D CA 0.183 54.198 54.000 0.025 0.000 0.867 63 D CB 0.008 40.818 40.800 0.016 0.000 0.929 63 D HN 0.188 nan 8.370 nan 0.000 0.492 64 I N 0.916 121.548 120.570 0.104 0.000 2.493 64 I HA -0.178 3.992 4.170 0.001 0.000 0.254 64 I C 1.718 177.908 176.117 0.120 0.000 1.160 64 I CA 0.833 62.236 61.300 0.170 0.000 1.445 64 I CB -0.908 37.298 38.000 0.344 0.000 1.086 64 I HN -0.102 nan 8.210 nan 0.000 0.433 65 D N 1.323 121.774 120.400 0.084 0.000 2.190 65 D HA -0.184 4.457 4.640 0.001 0.000 0.200 65 D C 1.706 178.013 176.300 0.012 0.000 0.992 65 D CA 1.013 55.042 54.000 0.048 0.000 0.854 65 D CB -0.087 40.728 40.800 0.025 0.000 0.936 65 D HN 0.280 nan 8.370 nan 0.000 0.462 66 N N -0.112 118.597 118.700 0.015 0.000 2.463 66 N HA -0.018 4.722 4.740 0.001 0.000 0.181 66 N C 0.395 175.901 175.510 -0.007 0.000 1.078 66 N CA -0.117 52.934 53.050 0.002 0.000 0.902 66 N CB 0.102 38.593 38.487 0.007 0.000 0.970 66 N HN 0.213 nan 8.380 nan 0.000 0.451 67 L N 1.661 122.879 121.223 -0.007 0.000 2.453 67 L HA 0.138 4.479 4.340 0.001 0.000 0.272 67 L C -0.163 176.668 176.870 -0.064 0.000 1.182 67 L CA -0.255 54.575 54.840 -0.016 0.000 0.858 67 L CB 0.263 42.333 42.059 0.017 0.000 1.120 67 L HN -0.053 nan 8.230 nan 0.000 0.474 68 L N 6.178 127.377 121.223 -0.040 0.000 2.305 68 L HA 0.434 4.775 4.340 0.001 0.000 0.281 68 L C -0.393 176.439 176.870 -0.064 0.000 1.085 68 L CA 0.253 55.064 54.840 -0.048 0.000 0.813 68 L CB 0.594 42.640 42.059 -0.022 0.000 1.157 68 L HN 0.541 nan 8.230 nan 0.000 0.436 69 I N 8.019 128.535 120.570 -0.090 0.000 2.287 69 I HA 0.234 4.405 4.170 0.001 0.000 0.290 69 I C -1.546 174.548 176.117 -0.039 0.000 1.069 69 I CA -1.511 59.738 61.300 -0.085 0.000 1.237 69 I CB 0.909 38.817 38.000 -0.153 0.000 1.418 69 I HN 0.568 nan 8.210 nan 0.000 0.481 70 P HA -0.099 nan 4.420 nan 0.000 0.216 70 P C 0.283 177.580 177.300 -0.005 0.000 1.153 70 P CA 0.849 63.943 63.100 -0.011 0.000 0.848 70 P CB 0.393 32.088 31.700 -0.008 0.000 0.787 71 A N -1.288 121.525 122.820 -0.012 0.000 3.127 71 A HA 0.492 4.813 4.320 0.001 0.000 0.319 71 A C -2.747 174.837 177.584 -0.001 0.000 1.104 71 A CA -1.289 50.747 52.037 -0.002 0.000 0.802 71 A CB 0.011 19.008 19.000 -0.005 0.000 1.193 71 A HN -0.037 nan 8.150 nan 0.000 0.479 72 P HA 0.297 nan 4.420 nan 0.000 0.269 72 P C -0.445 176.898 177.300 0.071 0.000 1.215 72 P CA 0.048 63.185 63.100 0.062 0.000 0.780 72 P CB 0.722 32.493 31.700 0.119 0.000 0.898 73 I N 1.942 122.574 120.570 0.104 0.000 2.410 73 I HA 0.251 4.422 4.170 0.001 0.000 0.286 73 I C 0.259 176.438 176.117 0.103 0.000 1.009 73 I CA -0.582 60.771 61.300 0.090 0.000 1.111 73 I CB 1.198 39.247 38.000 0.081 0.000 1.262 73 I HN 0.394 nan 8.210 nan 0.000 0.443 74 Q N 6.027 125.862 119.800 0.057 0.000 2.307 74 Q HA 0.222 4.563 4.340 0.001 0.000 0.259 74 Q C -0.658 175.324 176.000 -0.031 0.000 0.998 74 Q CA -0.344 55.474 55.803 0.026 0.000 0.923 74 Q CB 0.849 29.599 28.738 0.020 0.000 1.196 74 Q HN 0.501 nan 8.270 nan 0.000 0.416 75 Q N 3.952 123.727 119.800 -0.042 0.000 2.314 75 Q HA 0.271 4.611 4.340 0.001 0.000 0.257 75 Q C -0.708 175.159 176.000 -0.221 0.000 0.975 75 Q CA -0.143 55.592 55.803 -0.112 0.000 0.933 75 Q CB 1.001 29.701 28.738 -0.063 0.000 1.195 75 Q HN 0.474 nan 8.270 nan 0.000 0.426 76 M N 2.996 122.345 119.600 -0.418 0.000 2.129 76 M HA 0.375 4.856 4.480 0.001 0.000 0.348 76 M C -0.617 175.446 176.300 -0.394 0.000 1.116 76 M CA -0.698 54.279 55.300 -0.539 0.000 1.022 76 M CB 1.123 33.037 32.600 -1.142 0.000 1.599 76 M HN 0.257 nan 8.290 nan 0.000 0.449 77 V N 2.304 122.088 119.914 -0.218 0.000 2.459 77 V HA 0.608 4.729 4.120 0.001 0.000 0.295 77 V C 0.159 176.282 176.094 0.047 0.000 1.029 77 V CA -0.538 61.704 62.300 -0.095 0.000 0.874 77 V CB 1.881 33.554 31.823 -0.250 0.000 0.985 77 V HN 0.918 nan 8.190 nan 0.000 0.438 78 T N 2.940 117.616 114.554 0.203 0.000 2.841 78 T HA 0.833 5.183 4.350 0.001 0.000 0.285 78 T C -0.156 174.720 174.700 0.294 0.000 0.991 78 T CA 0.504 62.743 62.100 0.232 0.000 0.966 78 T CB 1.086 70.086 68.868 0.220 0.000 0.962 78 T HN 1.430 nan 8.240 nan 0.000 0.438 79 G N 3.223 112.159 108.800 0.227 0.000 2.345 79 G HA2 0.488 4.449 3.960 0.001 0.000 0.285 79 G HA3 0.488 4.449 3.960 0.001 0.000 0.285 79 G C -2.125 172.626 174.900 -0.247 0.000 1.297 79 G CA -0.418 44.650 45.100 -0.055 0.000 0.875 79 G HN 0.978 nan 8.290 nan 0.000 0.506 80 Q N -1.676 117.734 119.800 -0.651 0.000 2.527 80 Q HA 0.555 4.896 4.340 0.001 0.000 0.280 80 Q C -0.173 175.502 176.000 -0.540 0.000 0.977 80 Q CA -0.391 55.151 55.803 -0.436 0.000 0.837 80 Q CB 1.575 30.191 28.738 -0.204 0.000 1.454 80 Q HN 2.376 nan 8.270 nan 0.000 0.387 81 S N -0.490 115.045 115.700 -0.276 0.000 3.356 81 S HA -0.168 4.302 4.470 0.001 0.000 0.376 81 S C 1.015 175.438 174.600 -0.295 0.000 0.924 81 S CA 1.094 59.174 58.200 -0.201 0.000 1.316 81 S CB -2.321 60.776 63.200 -0.171 0.000 0.922 81 S HN 2.364 nan 8.310 nan 0.000 0.553 82 G N -0.022 108.656 108.800 -0.203 0.000 2.184 82 G HA2 -0.275 3.686 3.960 0.001 0.000 0.264 82 G HA3 -0.275 3.686 3.960 0.001 0.000 0.264 82 G C -0.037 174.727 174.900 -0.225 0.000 0.975 82 G CA 0.408 45.430 45.100 -0.130 0.000 0.642 82 G HN 1.235 nan 8.290 nan 0.000 0.536 83 L N -0.069 120.769 121.223 -0.642 0.000 2.372 83 L HA 0.746 5.087 4.340 0.001 0.000 0.273 83 L C -0.647 175.896 176.870 -0.545 0.000 0.989 83 L CA -0.893 53.701 54.840 -0.409 0.000 0.841 83 L CB 1.174 42.911 42.059 -0.537 0.000 1.225 83 L HN 0.053 nan 8.230 nan 0.000 0.414 84 F N 0.144 120.252 119.950 0.263 0.000 2.599 84 F HA 0.614 5.142 4.527 0.001 0.000 0.311 84 F C 0.210 176.124 175.800 0.191 0.000 1.076 84 F CA -0.702 57.416 58.000 0.197 0.000 0.937 84 F CB 2.538 41.606 39.000 0.114 0.000 1.282 84 F HN 0.119 nan 8.300 nan 0.000 0.460 85 T N 1.197 115.954 114.554 0.338 0.000 2.863 85 T HA 0.401 4.751 4.350 0.001 0.000 0.285 85 T C -1.222 173.604 174.700 0.210 0.000 1.009 85 T CA -0.750 61.469 62.100 0.198 0.000 0.989 85 T CB 1.774 70.738 68.868 0.161 0.000 1.004 85 T HN 0.588 nan 8.240 nan 0.000 0.455 86 Q N 2.333 122.229 119.800 0.160 0.000 2.337 86 Q HA 0.605 4.946 4.340 0.001 0.000 0.266 86 Q C -1.716 174.392 176.000 0.179 0.000 1.023 86 Q CA -0.901 54.965 55.803 0.105 0.000 0.829 86 Q CB 1.214 29.977 28.738 0.041 0.000 1.306 86 Q HN 0.805 nan 8.270 nan 0.000 0.449 87 Y N 0.734 121.058 120.300 0.040 0.000 2.576 87 Y HA 0.637 5.188 4.550 0.001 0.000 0.346 87 Y C -1.313 174.609 175.900 0.036 0.000 1.018 87 Y CA -1.349 56.773 58.100 0.037 0.000 1.050 87 Y CB 1.265 39.744 38.460 0.033 0.000 1.280 87 Y HN 0.467 nan 8.280 nan 0.000 0.474 88 N N 2.218 120.998 118.700 0.134 0.000 2.430 88 N HA 0.501 5.242 4.740 0.001 0.000 0.292 88 N C -1.241 174.333 175.510 0.108 0.000 1.051 88 N CA -0.460 52.622 53.050 0.054 0.000 0.917 88 N CB 2.122 40.647 38.487 0.064 0.000 1.164 88 N HN 0.722 nan 8.380 nan 0.000 0.484 89 I N 1.229 121.831 120.570 0.052 0.000 2.382 89 I HA 0.185 4.356 4.170 0.001 0.000 0.286 89 I C 0.465 176.617 176.117 0.058 0.000 1.002 89 I CA -0.650 60.699 61.300 0.080 0.000 1.135 89 I CB 1.758 39.804 38.000 0.076 0.000 1.288 89 I HN 0.277 nan 8.210 nan 0.000 0.448 90 Q N 6.058 125.892 119.800 0.057 0.000 2.373 90 Q HA 0.220 4.561 4.340 0.001 0.000 0.255 90 Q C -0.844 175.184 176.000 0.046 0.000 0.980 90 Q CA 0.061 55.892 55.803 0.046 0.000 0.882 90 Q CB 0.999 29.759 28.738 0.037 0.000 1.249 90 Q HN 0.430 nan 8.270 nan 0.000 0.438 91 K N 2.098 122.525 120.400 0.045 0.000 2.352 91 K HA 0.408 4.728 4.320 0.001 0.000 0.240 91 K C -0.788 175.836 176.600 0.039 0.000 1.017 91 K CA -0.972 55.343 56.287 0.045 0.000 0.851 91 K CB 1.115 33.647 32.500 0.053 0.000 1.261 91 K HN 0.511 nan 8.250 nan 0.000 0.451 92 K N 0.934 121.356 120.400 0.037 0.000 2.469 92 K HA 0.056 4.377 4.320 0.001 0.000 0.274 92 K C 0.195 176.814 176.600 0.031 0.000 0.983 92 K CA 0.133 56.438 56.287 0.030 0.000 0.974 92 K CB 0.174 32.691 32.500 0.028 0.000 0.913 92 K HN 0.760 nan 8.250 nan 0.000 0.493 93 A N 2.956 125.789 122.820 0.022 0.000 2.507 93 A HA 0.194 4.515 4.320 0.001 0.000 0.235 93 A C 0.177 177.773 177.584 0.020 0.000 1.070 93 A CA 0.503 52.549 52.037 0.015 0.000 0.768 93 A CB 0.161 19.165 19.000 0.007 0.000 1.011 93 A HN 0.748 nan 8.150 nan 0.000 0.502 94 M N 0.938 120.548 119.600 0.016 0.000 2.413 94 M HA 0.308 4.789 4.480 0.001 0.000 0.287 94 M C 0.001 176.299 176.300 -0.003 0.000 1.186 94 M CA -0.413 54.904 55.300 0.029 0.000 0.927 94 M CB 2.454 35.105 32.600 0.086 0.000 1.715 94 M HN 0.948 nan 8.290 nan 0.000 0.478 95 T N -0.287 114.265 114.554 -0.004 0.000 2.849 95 T HA 0.306 4.657 4.350 0.001 0.000 0.284 95 T C 1.044 175.717 174.700 -0.046 0.000 1.004 95 T CA -0.909 61.170 62.100 -0.036 0.000 1.021 95 T CB 1.048 69.902 68.868 -0.023 0.000 1.013 95 T HN 0.455 nan 8.240 nan 0.000 0.527 96 V N 1.390 121.225 119.914 -0.131 0.000 2.392 96 V HA -0.156 3.965 4.120 0.001 0.000 0.249 96 V C 2.835 178.940 176.094 0.018 0.000 1.059 96 V CA 2.215 64.418 62.300 -0.162 0.000 1.051 96 V CB -0.926 30.719 31.823 -0.296 0.000 0.658 96 V HN 1.020 nan 8.190 nan 0.000 0.455 97 K N 0.166 120.562 120.400 -0.007 0.000 2.032 97 K HA -0.256 4.065 4.320 0.001 0.000 0.209 97 K C 2.114 178.693 176.600 -0.034 0.000 1.048 97 K CA 2.113 58.386 56.287 -0.023 0.000 0.927 97 K CB -0.155 32.334 32.500 -0.020 0.000 0.712 97 K HN 0.561 nan 8.250 nan 0.000 0.441 98 E N -0.501 119.697 120.200 -0.003 0.000 2.110 98 E HA -0.184 4.167 4.350 0.001 0.000 0.193 98 E C 1.773 178.378 176.600 0.007 0.000 0.988 98 E CA 1.245 57.644 56.400 -0.001 0.000 0.804 98 E CB -0.153 29.557 29.700 0.016 0.000 0.745 98 E HN 0.326 nan 8.360 nan 0.000 0.458 99 F N 1.534 121.428 119.950 -0.093 0.000 2.113 99 F HA -0.130 4.398 4.527 0.002 0.000 0.297 99 F C 2.447 178.172 175.800 -0.125 0.000 1.103 99 F CA 1.439 59.400 58.000 -0.064 0.000 1.248 99 F CB 0.033 39.030 39.000 -0.005 0.000 0.999 99 F HN -0.211 nan 8.300 nan 0.000 0.475 100 R N 0.281 120.693 120.500 -0.147 0.000 2.094 100 R HA -0.247 4.094 4.340 0.001 0.000 0.239 100 R C 2.267 178.307 176.300 -0.434 0.000 1.137 100 R CA 2.387 58.045 56.100 -0.736 0.000 0.943 100 R CB -0.490 29.289 30.300 -0.868 0.000 0.850 100 R HN 0.446 nan 8.270 nan 0.000 0.433 101 Q N -0.020 119.627 119.800 -0.253 0.000 2.124 101 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 101 Q C 2.144 178.066 176.000 -0.130 0.000 0.977 101 Q CA 1.288 56.998 55.803 -0.156 0.000 0.850 101 Q CB -0.108 28.572 28.738 -0.097 0.000 0.901 101 Q HN 0.262 nan 8.270 nan 0.000 0.429 102 L N 0.602 121.715 121.223 -0.183 0.000 2.027 102 L HA -0.092 4.249 4.340 0.001 0.000 0.206 102 L C 2.183 178.960 176.870 -0.155 0.000 1.074 102 L CA 2.031 56.766 54.840 -0.174 0.000 0.745 102 L CB -0.796 41.070 42.059 -0.322 0.000 0.898 102 L HN 0.112 nan 8.230 nan 0.000 0.433 103 A N -0.574 122.057 122.820 -0.315 0.000 1.978 103 A HA -0.191 4.130 4.320 0.001 0.000 0.220 103 A C 1.863 179.472 177.584 0.041 0.000 1.170 103 A CA 1.907 53.857 52.037 -0.145 0.000 0.636 103 A CB -0.662 18.268 19.000 -0.117 0.000 0.810 103 A HN 0.638 nan 8.150 nan 0.000 0.448 104 N N 0.094 118.784 118.700 -0.017 0.000 2.336 104 N HA 0.023 4.764 4.740 0.001 0.000 0.189 104 N C 0.627 176.154 175.510 0.029 0.000 1.113 104 N CA 0.731 53.793 53.050 0.020 0.000 0.858 104 N CB -0.003 38.471 38.487 -0.022 0.000 0.970 104 N HN 0.585 nan 8.380 nan 0.000 0.471 105 S N -0.936 114.792 115.700 0.046 0.000 2.600 105 S HA 0.295 4.766 4.470 0.001 0.000 0.265 105 S C 1.713 176.336 174.600 0.039 0.000 1.325 105 S CA -0.136 58.090 58.200 0.045 0.000 1.002 105 S CB 1.185 64.427 63.200 0.069 0.000 0.921 105 S HN 0.186 nan 8.310 nan 0.000 0.554 106 G N 0.790 109.591 108.800 0.001 0.000 2.469 106 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 106 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 106 G C 1.278 176.142 174.900 -0.060 0.000 1.136 106 G CA 1.093 46.178 45.100 -0.026 0.000 0.759 106 G HN 0.809 nan 8.290 nan 0.000 0.562 107 K N -0.886 119.444 120.400 -0.117 0.000 2.057 107 K HA -0.073 4.248 4.320 0.001 0.000 0.207 107 K C 1.755 178.131 176.600 -0.373 0.000 1.049 107 K CA 1.184 57.278 56.287 -0.322 0.000 0.931 107 K CB -0.161 32.018 32.500 -0.536 0.000 0.714 107 K HN 0.454 nan 8.250 nan 0.000 0.440 108 Y N -0.231 120.095 120.300 0.042 0.000 2.444 108 Y HA 0.132 4.683 4.550 0.001 0.000 0.249 108 Y C 0.984 176.979 175.900 0.158 0.000 1.134 108 Y CA -0.800 57.353 58.100 0.088 0.000 1.261 108 Y CB -0.189 38.277 38.460 0.011 0.000 1.143 108 Y HN 0.185 nan 8.280 nan 0.000 0.523 109 C N 0.464 119.882 119.300 0.196 0.000 2.649 109 C HA 0.421 4.882 4.460 0.001 0.000 0.377 109 C C 1.006 176.000 174.990 0.006 0.000 1.321 109 C CA -0.770 58.329 59.018 0.134 0.000 2.368 109 C CB 0.110 27.886 27.740 0.060 0.000 2.597 109 C HN 0.348 nan 8.230 nan 0.000 0.678 110 T N 4.451 118.958 114.554 -0.078 0.000 2.902 110 T HA 0.315 4.666 4.350 0.001 0.000 0.301 110 T C -1.743 172.704 174.700 -0.422 0.000 1.012 110 T CA 0.073 61.899 62.100 -0.457 0.000 1.151 110 T CB -0.109 68.649 68.868 -0.182 0.000 0.946 110 T HN 0.795 nan 8.240 nan 0.000 0.542 111 P HA 0.176 nan 4.420 nan 0.000 0.272 111 P C -0.062 177.169 177.300 -0.116 0.000 1.240 111 P CA -0.610 62.306 63.100 -0.307 0.000 0.791 111 P CB 0.707 32.220 31.700 -0.312 0.000 0.978 112 R N 0.931 121.399 120.500 -0.054 0.000 2.679 112 R HA 0.279 4.620 4.340 0.001 0.000 0.268 112 R C -0.145 176.196 176.300 0.068 0.000 1.044 112 R CA 0.455 56.539 56.100 -0.027 0.000 1.105 112 R CB -0.190 30.076 30.300 -0.058 0.000 0.989 112 R HN 0.619 nan 8.270 nan 0.000 0.447 113 Y N -1.446 118.814 120.300 -0.067 0.000 2.624 113 Y HA 0.283 4.834 4.550 0.001 0.000 0.334 113 Y C -0.409 175.488 175.900 -0.006 0.000 1.155 113 Y CA -1.198 56.880 58.100 -0.035 0.000 1.046 113 Y CB 0.436 38.871 38.460 -0.042 0.000 1.316 113 Y HN 0.313 nan 8.280 nan 0.000 0.457 114 L N 1.524 122.817 121.223 0.116 0.000 2.071 114 L HA 0.238 4.579 4.340 0.001 0.000 0.201 114 L C -0.255 176.666 176.870 0.084 0.000 1.076 114 L CA 1.917 56.772 54.840 0.026 0.000 0.755 114 L CB -0.311 41.786 42.059 0.064 0.000 0.915 114 L HN 0.988 nan 8.230 nan 0.000 0.445 115 D N -5.278 115.299 120.400 0.295 0.000 2.626 115 D HA 0.128 4.768 4.640 0.001 0.000 0.278 115 D C 0.711 177.264 176.300 0.423 0.000 1.211 115 D CA -0.582 53.590 54.000 0.286 0.000 0.903 115 D CB -0.103 40.759 40.800 0.103 0.000 1.408 115 D HN -0.164 nan 8.370 nan 0.000 0.454 116 Y N 0.535 120.984 120.300 0.248 0.000 2.139 116 Y HA -0.173 4.378 4.550 0.001 0.000 0.282 116 Y C 2.111 178.097 175.900 0.144 0.000 1.179 116 Y CA 1.556 59.737 58.100 0.136 0.000 1.161 116 Y CB -0.741 37.833 38.460 0.190 0.000 0.970 116 Y HN 0.474 nan 8.280 nan 0.000 0.511 117 E N -0.282 120.116 120.200 0.330 0.000 2.085 117 E HA -0.231 4.120 4.350 0.001 0.000 0.194 117 E C 1.833 178.583 176.600 0.249 0.000 0.994 117 E CA 1.513 58.078 56.400 0.276 0.000 0.801 117 E CB -0.350 29.481 29.700 0.219 0.000 0.743 117 E HN 0.498 nan 8.360 nan 0.000 0.453 118 D N 0.542 121.080 120.400 0.229 0.000 2.144 118 D HA -0.133 4.508 4.640 0.001 0.000 0.200 118 D C 1.959 178.366 176.300 0.179 0.000 0.978 118 D CA 0.393 54.516 54.000 0.204 0.000 0.833 118 D CB -0.026 40.902 40.800 0.212 0.000 0.961 118 D HN 0.036 nan 8.370 nan 0.000 0.470 119 L N 0.891 122.183 121.223 0.116 0.000 2.056 119 L HA -0.027 4.314 4.340 0.001 0.000 0.207 119 L C 2.135 179.088 176.870 0.138 0.000 1.078 119 L CA 1.753 56.559 54.840 -0.056 0.000 0.749 119 L CB -0.755 40.988 42.059 -0.527 0.000 0.901 119 L HN 0.104 nan 8.230 nan 0.000 0.433 120 E N -0.536 119.812 120.200 0.246 0.000 2.049 120 E HA -0.334 4.017 4.350 0.001 0.000 0.198 120 E C 2.408 179.235 176.600 0.378 0.000 1.007 120 E CA 1.564 58.185 56.400 0.368 0.000 0.809 120 E CB -0.138 29.869 29.700 0.513 0.000 0.749 120 E HN 0.386 nan 8.360 nan 0.000 0.450 121 R N 0.366 121.068 120.500 0.337 0.000 2.103 121 R HA -0.152 4.189 4.340 0.001 0.000 0.242 121 R C 2.366 178.819 176.300 0.254 0.000 1.142 121 R CA 2.066 58.347 56.100 0.302 0.000 0.960 121 R CB 0.032 30.466 30.300 0.224 0.000 0.858 121 R HN 0.090 nan 8.270 nan 0.000 0.439 122 K N -1.129 119.403 120.400 0.221 0.000 2.097 122 K HA -0.208 4.113 4.320 0.001 0.000 0.205 122 K C 1.948 178.693 176.600 0.241 0.000 1.050 122 K CA 1.502 57.921 56.287 0.219 0.000 0.938 122 K CB -0.294 32.312 32.500 0.176 0.000 0.718 122 K HN 0.249 nan 8.250 nan 0.000 0.442 123 Y N 0.246 120.563 120.300 0.028 0.000 2.097 123 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 123 Y C 1.642 177.228 175.900 -0.524 0.000 1.152 123 Y CA 1.626 59.426 58.100 -0.499 0.000 1.136 123 Y CB -0.487 37.186 38.460 -1.311 0.000 0.975 123 Y HN 0.069 nan 8.280 nan 0.000 0.498 124 W N 0.895 122.052 121.300 -0.238 0.000 2.465 124 W HA -0.039 4.622 4.660 0.001 0.000 0.268 124 W C 2.480 178.877 176.519 -0.204 0.000 1.242 124 W CA 1.210 58.384 57.345 -0.285 0.000 1.248 124 W CB -0.062 29.393 29.460 -0.009 0.000 1.118 124 W HN 0.007 nan 8.180 nan 0.000 0.587 125 K N 0.019 120.468 120.400 0.081 0.000 2.314 125 K HA 0.004 4.324 4.320 0.001 0.000 0.198 125 K C 1.066 177.705 176.600 0.066 0.000 1.045 125 K CA 0.791 57.143 56.287 0.108 0.000 0.988 125 K CB -0.033 32.562 32.500 0.160 0.000 0.783 125 K HN 0.063 nan 8.250 nan 0.000 0.484 126 N N 0.717 119.402 118.700 -0.025 0.000 2.204 126 N HA 0.055 4.796 4.740 0.001 0.000 0.219 126 N C 1.155 176.535 175.510 -0.217 0.000 1.151 126 N CA -0.011 53.098 53.050 0.099 0.000 0.867 126 N CB 0.683 39.319 38.487 0.248 0.000 1.043 126 N HN 0.145 nan 8.380 nan 0.000 0.516 127 L N 0.873 121.771 121.223 -0.541 0.000 2.079 127 L HA -0.127 4.214 4.340 0.001 0.000 0.210 127 L C 1.923 178.452 176.870 -0.567 0.000 1.081 127 L CA 1.412 55.801 54.840 -0.752 0.000 0.752 127 L CB -0.302 41.074 42.059 -1.138 0.000 0.896 127 L HN 0.221 nan 8.230 nan 0.000 0.433 128 T N -3.972 110.236 114.554 -0.577 0.000 3.206 128 T HA 0.133 4.484 4.350 0.001 0.000 0.253 128 T C 0.557 174.950 174.700 -0.512 0.000 1.042 128 T CA -0.315 61.499 62.100 -0.476 0.000 0.931 128 T CB -0.176 68.469 68.868 -0.372 0.000 1.029 128 T HN -0.065 nan 8.240 nan 0.000 0.564 129 F N 1.318 121.204 119.950 -0.107 0.000 2.681 129 F HA 0.501 5.028 4.527 0.001 0.000 0.171 129 F C 1.112 176.866 175.800 -0.077 0.000 1.088 129 F CA -1.720 56.238 58.000 -0.070 0.000 0.948 129 F CB -0.809 38.159 39.000 -0.054 0.000 2.226 129 F HN -0.207 nan 8.300 nan 0.000 0.648 130 V N 1.649 121.662 119.914 0.165 0.000 2.617 130 V HA 0.209 4.329 4.120 0.001 0.000 0.304 130 V C 0.257 176.367 176.094 0.028 0.000 1.040 130 V CA -0.717 61.609 62.300 0.044 0.000 1.149 130 V CB -0.229 31.563 31.823 -0.051 0.000 0.914 130 V HN 0.576 nan 8.190 nan 0.000 0.487 131 A N 9.135 131.983 122.820 0.047 0.000 2.354 131 A HA 0.588 4.909 4.320 0.001 0.000 0.281 131 A C -1.799 175.864 177.584 0.132 0.000 1.174 131 A CA -1.255 50.797 52.037 0.024 0.000 0.828 131 A CB -0.027 18.971 19.000 -0.004 0.000 1.099 131 A HN 0.693 nan 8.150 nan 0.000 0.516 132 P HA 0.419 nan 4.420 nan 0.000 0.276 132 P C -0.734 176.575 177.300 0.015 0.000 1.252 132 P CA -0.149 62.989 63.100 0.062 0.000 0.802 132 P CB 0.948 32.606 31.700 -0.071 0.000 1.035 133 I N 1.478 122.030 120.570 -0.031 0.000 2.389 133 I HA 0.248 4.419 4.170 0.001 0.000 0.288 133 I C -0.475 175.856 176.117 0.356 0.000 0.999 133 I CA -0.910 60.439 61.300 0.083 0.000 1.129 133 I CB 1.233 39.208 38.000 -0.042 0.000 1.288 133 I HN 0.269 nan 8.210 nan 0.000 0.444 134 Y N 4.351 124.779 120.300 0.213 0.000 2.331 134 Y HA 0.528 5.079 4.550 0.002 0.000 0.338 134 Y C 0.566 176.540 175.900 0.122 0.000 0.992 134 Y CA -1.794 56.438 58.100 0.220 0.000 1.121 134 Y CB 2.038 40.571 38.460 0.122 0.000 1.184 134 Y HN 0.561 nan 8.280 nan 0.000 0.469 135 G N 4.636 113.546 108.800 0.183 0.000 3.161 135 G HA2 0.524 4.485 3.960 0.001 0.000 0.293 135 G HA3 0.524 4.485 3.960 0.001 0.000 0.293 135 G C -0.437 174.329 174.900 -0.223 0.000 0.893 135 G CA -0.054 44.956 45.100 -0.150 0.000 1.756 135 G HN 0.769 nan 8.290 nan 0.000 0.549 136 A N 1.922 124.527 122.820 -0.359 0.000 2.281 136 A HA 0.674 4.995 4.320 0.001 0.000 0.329 136 A C 0.535 177.784 177.584 -0.558 0.000 1.122 136 A CA -0.474 51.206 52.037 -0.595 0.000 0.850 136 A CB 0.628 19.252 19.000 -0.627 0.000 1.207 136 A HN 0.550 nan 8.150 nan 0.000 0.495 137 D N -0.496 119.317 120.400 -0.978 0.000 2.723 137 D HA -0.142 4.499 4.640 0.001 0.000 0.236 137 D C -0.481 175.664 176.300 -0.259 0.000 1.138 137 D CA 1.134 54.746 54.000 -0.648 0.000 0.676 137 D CB -1.314 39.241 40.800 -0.408 0.000 1.069 137 D HN 0.520 nan 8.370 nan 0.000 0.430 138 I N 0.618 121.039 120.570 -0.247 0.000 2.342 138 I HA 0.081 4.252 4.170 0.001 0.000 0.291 138 I C 0.926 177.075 176.117 0.055 0.000 1.010 138 I CA -0.469 60.803 61.300 -0.046 0.000 1.308 138 I CB 0.666 38.644 38.000 -0.036 0.000 1.400 138 I HN -0.167 nan 8.210 nan 0.000 0.488 139 N N 4.550 123.281 118.700 0.051 0.000 2.447 139 N HA 0.463 5.204 4.740 0.001 0.000 0.263 139 N C 0.119 175.568 175.510 -0.101 0.000 1.226 139 N CA 0.655 53.635 53.050 -0.116 0.000 0.906 139 N CB 0.697 39.133 38.487 -0.086 0.000 1.060 139 N HN 0.907 nan 8.380 nan 0.000 0.468 140 G N -0.154 108.553 108.800 -0.155 0.000 2.353 140 G HA2 0.265 4.226 3.960 0.001 0.000 0.308 140 G HA3 0.265 4.226 3.960 0.001 0.000 0.308 140 G C -1.577 173.306 174.900 -0.029 0.000 1.418 140 G CA -0.827 44.231 45.100 -0.070 0.000 0.966 140 G HN 0.522 nan 8.290 nan 0.000 0.638 141 S N -1.400 114.312 115.700 0.021 0.000 2.568 141 S HA 0.728 5.198 4.470 0.001 0.000 0.293 141 S C 0.796 175.478 174.600 0.136 0.000 1.089 141 S CA -0.167 58.095 58.200 0.102 0.000 0.945 141 S CB 1.335 64.571 63.200 0.059 0.000 1.077 141 S HN 1.603 nan 8.310 nan 0.000 0.485 142 I N 0.238 120.928 120.570 0.200 0.000 4.009 142 I HA 0.469 4.640 4.170 0.001 0.000 0.331 142 I C -0.807 175.396 176.117 0.144 0.000 1.462 142 I CA -0.602 60.764 61.300 0.110 0.000 1.117 142 I CB -0.227 37.783 38.000 0.017 0.000 1.091 142 I HN 0.398 nan 8.210 nan 0.000 0.410 143 Y N 3.180 123.525 120.300 0.074 0.000 2.702 143 Y HA 0.044 4.595 4.550 0.002 0.000 0.336 143 Y C 0.966 176.861 175.900 -0.009 0.000 1.235 143 Y CA 0.300 58.435 58.100 0.058 0.000 1.492 143 Y CB -0.027 38.485 38.460 0.087 0.000 1.308 143 Y HN 0.198 nan 8.280 nan 0.000 0.589 144 D N 1.709 122.142 120.400 0.055 0.000 2.419 144 D HA 0.137 4.778 4.640 0.001 0.000 0.236 144 D C 0.338 176.678 176.300 0.065 0.000 1.165 144 D CA 0.257 54.265 54.000 0.014 0.000 0.882 144 D CB 0.440 41.207 40.800 -0.056 0.000 1.201 144 D HN 0.694 nan 8.370 nan 0.000 0.443 145 E N -0.170 120.051 120.200 0.035 0.000 2.413 145 E HA 0.401 4.752 4.350 0.001 0.000 0.263 145 E C 1.315 177.937 176.600 0.036 0.000 1.015 145 E CA -0.022 56.399 56.400 0.034 0.000 0.916 145 E CB -0.002 29.707 29.700 0.015 0.000 0.947 145 E HN 0.719 nan 8.360 nan 0.000 0.440 146 G N 0.270 109.096 108.800 0.043 0.000 2.176 146 G HA2 -0.222 3.739 3.960 0.001 0.000 0.253 146 G HA3 -0.222 3.739 3.960 0.001 0.000 0.253 146 G C 0.535 175.481 174.900 0.077 0.000 0.979 146 G CA 0.148 45.275 45.100 0.045 0.000 0.641 146 G HN 1.387 nan 8.290 nan 0.000 0.530 147 V N 1.929 121.914 119.914 0.119 0.000 2.415 147 V HA 0.287 4.408 4.120 0.001 0.000 0.267 147 V C 0.765 176.990 176.094 0.220 0.000 1.042 147 V CA 0.527 62.947 62.300 0.201 0.000 1.000 147 V CB 1.345 33.338 31.823 0.285 0.000 1.015 147 V HN 0.270 nan 8.190 nan 0.000 0.478 148 D N 2.761 123.280 120.400 0.199 0.000 2.379 148 D HA 0.082 4.722 4.640 0.001 0.000 0.208 148 D C 0.470 176.848 176.300 0.131 0.000 1.065 148 D CA 0.211 54.285 54.000 0.123 0.000 0.848 148 D CB 0.654 41.498 40.800 0.073 0.000 0.949 148 D HN 0.607 nan 8.370 nan 0.000 0.509 149 E N -0.129 120.234 120.200 0.271 0.000 2.200 149 E HA 0.174 4.525 4.350 0.001 0.000 0.283 149 E C -0.417 176.365 176.600 0.304 0.000 1.015 149 E CA -0.567 55.951 56.400 0.197 0.000 0.819 149 E CB 0.350 30.138 29.700 0.147 0.000 1.081 149 E HN -0.026 nan 8.360 nan 0.000 0.397 150 W N 1.375 122.479 121.300 -0.327 0.000 6.170 150 W HA -0.268 4.393 4.660 0.002 0.000 0.394 150 W C 0.074 176.481 176.519 -0.185 0.000 1.480 150 W CA 0.284 57.372 57.345 -0.428 0.000 1.027 150 W CB -1.588 27.494 29.460 -0.630 0.000 2.638 150 W HN 0.457 nan 8.180 nan 0.000 1.547 151 N N 1.595 120.239 118.700 -0.093 0.000 2.399 151 N HA 0.111 4.852 4.740 0.001 0.000 0.259 151 N C 1.192 176.408 175.510 -0.490 0.000 1.160 151 N CA 0.240 53.072 53.050 -0.363 0.000 0.946 151 N CB 0.244 38.600 38.487 -0.217 0.000 1.156 151 N HN 0.272 nan 8.380 nan 0.000 0.489 152 I N 2.564 122.777 120.570 -0.596 0.000 2.423 152 I HA -0.299 3.872 4.170 0.001 0.000 0.254 152 I C 1.982 177.928 176.117 -0.284 0.000 1.151 152 I CA 1.074 62.169 61.300 -0.342 0.000 1.421 152 I CB -0.009 37.922 38.000 -0.114 0.000 1.079 152 I HN 0.586 nan 8.210 nan 0.000 0.431 153 A N 1.110 123.743 122.820 -0.312 0.000 2.066 153 A HA -0.041 4.279 4.320 0.001 0.000 0.218 153 A C 1.064 178.538 177.584 -0.184 0.000 1.157 153 A CA 0.657 52.569 52.037 -0.207 0.000 0.670 153 A CB -0.183 18.712 19.000 -0.175 0.000 0.804 153 A HN 0.553 nan 8.150 nan 0.000 0.453 154 R N -0.784 119.584 120.500 -0.221 0.000 2.984 154 R HA 0.467 4.808 4.340 0.001 0.000 0.252 154 R C -0.690 175.467 176.300 -0.238 0.000 1.842 154 R CA -0.291 55.699 56.100 -0.185 0.000 1.389 154 R CB -0.332 29.888 30.300 -0.133 0.000 1.454 154 R HN 0.132 nan 8.270 nan 0.000 0.578 155 L N 0.544 121.590 121.223 -0.295 0.000 2.509 155 L HA 0.116 4.457 4.340 0.001 0.000 0.222 155 L C 0.020 176.742 176.870 -0.247 0.000 1.123 155 L CA -0.144 54.450 54.840 -0.411 0.000 0.856 155 L CB -0.126 41.534 42.059 -0.665 0.000 0.985 155 L HN 0.630 nan 8.230 nan 0.000 0.456 156 N N 1.555 120.158 118.700 -0.162 0.000 2.696 156 N HA -0.141 4.600 4.740 0.001 0.000 0.256 156 N C 0.257 175.714 175.510 -0.088 0.000 1.031 156 N CA 1.209 54.198 53.050 -0.102 0.000 0.730 156 N CB -0.955 37.476 38.487 -0.093 0.000 0.894 156 N HN 0.514 nan 8.380 nan 0.000 0.544 157 T N -4.838 109.671 114.554 -0.076 0.000 2.923 157 T HA 0.477 4.828 4.350 0.001 0.000 0.281 157 T C 1.608 176.302 174.700 -0.011 0.000 0.995 157 T CA -0.385 61.682 62.100 -0.055 0.000 0.985 157 T CB 1.579 70.432 68.868 -0.025 0.000 1.114 157 T HN -0.149 nan 8.240 nan 0.000 0.548 158 V N 0.807 120.709 119.914 -0.021 0.000 2.363 158 V HA -0.174 3.947 4.120 0.001 0.000 0.254 158 V C 2.595 178.801 176.094 0.187 0.000 1.074 158 V CA 1.808 64.126 62.300 0.030 0.000 1.069 158 V CB -1.060 30.699 31.823 -0.106 0.000 0.659 158 V HN 0.760 nan 8.190 nan 0.000 0.455 159 L N -0.209 121.093 121.223 0.133 0.000 2.012 159 L HA -0.185 4.156 4.340 0.001 0.000 0.210 159 L C 2.169 179.108 176.870 0.115 0.000 1.073 159 L CA 2.100 57.039 54.840 0.165 0.000 0.748 159 L CB -0.943 41.128 42.059 0.020 0.000 0.891 159 L HN 0.372 nan 8.230 nan 0.000 0.431 160 D N -1.307 119.125 120.400 0.052 0.000 2.178 160 D HA -0.106 4.534 4.640 0.001 0.000 0.202 160 D C 2.353 178.674 176.300 0.034 0.000 0.974 160 D CA 1.039 55.053 54.000 0.024 0.000 0.841 160 D CB 0.009 40.799 40.800 -0.015 0.000 0.953 160 D HN 0.166 nan 8.370 nan 0.000 0.478 161 V N 0.801 120.751 119.914 0.059 0.000 2.295 161 V HA -0.207 3.914 4.120 0.001 0.000 0.246 161 V C 2.702 178.826 176.094 0.050 0.000 1.049 161 V CA 0.999 63.340 62.300 0.069 0.000 1.024 161 V CB -0.491 31.413 31.823 0.136 0.000 0.648 161 V HN 0.048 nan 8.190 nan 0.000 0.447 162 V N -0.146 119.801 119.914 0.054 0.000 2.287 162 V HA -0.329 3.792 4.120 0.001 0.000 0.248 162 V C 2.469 178.550 176.094 -0.022 0.000 1.053 162 V CA 2.520 64.795 62.300 -0.042 0.000 1.027 162 V CB -0.506 31.214 31.823 -0.172 0.000 0.646 162 V HN 0.664 nan 8.190 nan 0.000 0.447 163 E N -0.169 120.041 120.200 0.017 0.000 2.051 163 E HA -0.229 4.122 4.350 0.001 0.000 0.192 163 E C 2.323 178.925 176.600 0.003 0.000 0.991 163 E CA 1.728 58.138 56.400 0.016 0.000 0.799 163 E CB -0.091 29.625 29.700 0.027 0.000 0.748 163 E HN 0.718 nan 8.360 nan 0.000 0.449 164 E N 0.849 121.050 120.200 0.001 0.000 2.076 164 E HA -0.127 4.224 4.350 0.001 0.000 0.190 164 E C 1.804 178.398 176.600 -0.010 0.000 0.979 164 E CA 1.160 57.557 56.400 -0.005 0.000 0.807 164 E CB -0.379 29.317 29.700 -0.007 0.000 0.761 164 E HN 0.237 nan 8.360 nan 0.000 0.454 165 E N -0.769 119.424 120.200 -0.012 0.000 2.216 165 E HA 0.028 4.379 4.350 0.001 0.000 0.192 165 E C 2.100 178.680 176.600 -0.033 0.000 0.973 165 E CA 0.938 57.326 56.400 -0.021 0.000 0.851 165 E CB 0.167 29.855 29.700 -0.020 0.000 0.804 165 E HN 0.618 nan 8.360 nan 0.000 0.477 166 C N -0.072 119.205 119.300 -0.039 0.000 2.912 166 C HA 0.368 4.829 4.460 0.001 0.000 0.274 166 C C 1.437 176.407 174.990 -0.033 0.000 1.248 166 C CA 0.078 59.066 59.018 -0.051 0.000 1.694 166 C CB -0.355 27.334 27.740 -0.084 0.000 2.024 166 C HN 0.551 nan 8.230 nan 0.000 0.605 167 G N 1.929 110.716 108.800 -0.021 0.000 2.295 167 G HA2 -0.226 3.735 3.960 0.001 0.000 0.287 167 G HA3 -0.226 3.735 3.960 0.001 0.000 0.287 167 G C -0.256 174.644 174.900 -0.000 0.000 1.055 167 G CA 0.026 45.121 45.100 -0.008 0.000 0.922 167 G HN 0.595 nan 8.290 nan 0.000 0.503 168 I N 0.070 120.639 120.570 -0.001 0.000 2.493 168 I HA 0.377 4.548 4.170 0.001 0.000 0.298 168 I C 0.876 177.018 176.117 0.042 0.000 0.998 168 I CA -0.804 60.506 61.300 0.017 0.000 1.137 168 I CB 1.925 39.923 38.000 -0.004 0.000 1.310 168 I HN 0.196 nan 8.210 nan 0.000 0.445 169 S N 4.879 120.616 115.700 0.061 0.000 2.516 169 S HA 0.161 4.632 4.470 0.001 0.000 0.282 169 S C 0.856 175.518 174.600 0.104 0.000 1.286 169 S CA -0.374 57.870 58.200 0.073 0.000 1.066 169 S CB 0.205 63.448 63.200 0.072 0.000 0.884 169 S HN 0.405 nan 8.310 nan 0.000 0.491 170 I N 3.831 124.459 120.570 0.096 0.000 3.793 170 I HA 0.171 4.342 4.170 0.001 0.000 0.315 170 I C 0.923 177.102 176.117 0.104 0.000 1.275 170 I CA 0.450 61.821 61.300 0.118 0.000 1.214 170 I CB -1.141 36.918 38.000 0.099 0.000 1.018 170 I HN 0.735 nan 8.210 nan 0.000 0.439 171 E N 0.282 120.538 120.200 0.095 0.000 2.971 171 E HA -0.238 4.113 4.350 0.001 0.000 0.278 171 E C 1.227 177.881 176.600 0.091 0.000 1.009 171 E CA 0.817 57.273 56.400 0.092 0.000 0.862 171 E CB -2.055 27.707 29.700 0.103 0.000 1.436 171 E HN 0.618 nan 8.360 nan 0.000 0.434 172 G N -0.503 108.345 108.800 0.080 0.000 2.225 172 G HA2 -0.386 3.575 3.960 0.001 0.000 0.267 172 G HA3 -0.386 3.575 3.960 0.001 0.000 0.267 172 G C 0.962 175.935 174.900 0.122 0.000 1.024 172 G CA 0.562 45.712 45.100 0.084 0.000 0.784 172 G HN 0.381 nan 8.290 nan 0.000 0.507 173 V N 0.718 120.691 119.914 0.099 0.000 2.591 173 V HA -0.069 4.052 4.120 0.001 0.000 0.249 173 V C 2.172 178.317 176.094 0.085 0.000 1.053 173 V CA 2.023 64.383 62.300 0.101 0.000 1.068 173 V CB -0.172 31.681 31.823 0.050 0.000 0.689 173 V HN 0.797 nan 8.190 nan 0.000 0.462 174 N N 0.593 119.319 118.700 0.043 0.000 2.322 174 N HA -0.018 4.723 4.740 0.001 0.000 0.216 174 N C 0.428 175.923 175.510 -0.026 0.000 1.144 174 N CA 0.370 53.427 53.050 0.011 0.000 0.830 174 N CB -0.582 37.902 38.487 -0.005 0.000 1.034 174 N HN 0.556 nan 8.380 nan 0.000 0.484 175 T N -1.881 112.651 114.554 -0.037 0.000 2.907 175 T HA 0.477 4.828 4.350 0.001 0.000 0.284 175 T C -2.898 171.634 174.700 -0.279 0.000 1.004 175 T CA -1.973 60.023 62.100 -0.173 0.000 1.063 175 T CB 2.155 70.884 68.868 -0.232 0.000 0.992 175 T HN -0.028 nan 8.240 nan 0.000 0.483 176 P HA 0.323 nan 4.420 nan 0.000 0.279 176 P C -1.496 175.559 177.300 -0.407 0.000 1.239 176 P CA -0.450 62.527 63.100 -0.204 0.000 0.789 176 P CB 0.312 31.942 31.700 -0.118 0.000 0.933 177 Y N 0.827 121.150 120.300 0.039 0.000 2.485 177 Y HA 0.477 5.028 4.550 0.001 0.000 0.345 177 Y C 0.453 176.301 175.900 -0.087 0.000 0.998 177 Y CA -0.938 57.121 58.100 -0.068 0.000 1.059 177 Y CB 1.883 40.273 38.460 -0.117 0.000 1.234 177 Y HN 0.108 nan 8.280 nan 0.000 0.461 178 L N 2.894 124.041 121.223 -0.127 0.000 2.325 178 L HA 0.518 4.858 4.340 0.001 0.000 0.278 178 L C -1.492 175.039 176.870 -0.566 0.000 1.023 178 L CA -0.967 53.736 54.840 -0.228 0.000 0.811 178 L CB 1.349 43.299 42.059 -0.180 0.000 1.249 178 L HN 0.583 nan 8.230 nan 0.000 0.431 179 Y N 1.722 121.751 120.300 -0.452 0.000 2.327 179 Y HA 0.399 4.950 4.550 0.001 0.000 0.325 179 Y C -0.715 174.865 175.900 -0.533 0.000 0.999 179 Y CA -0.533 57.314 58.100 -0.421 0.000 1.195 179 Y CB 1.279 39.547 38.460 -0.320 0.000 1.132 179 Y HN 0.264 nan 8.280 nan 0.000 0.455 180 F N 2.198 122.090 119.950 -0.096 0.000 2.371 180 F HA 0.623 5.150 4.527 0.001 0.000 0.363 180 F C 0.950 176.854 175.800 0.173 0.000 1.122 180 F CA -0.711 57.198 58.000 -0.153 0.000 1.129 180 F CB 1.122 39.849 39.000 -0.455 0.000 1.173 180 F HN 0.564 nan 8.300 nan 0.000 0.489 181 G N 3.867 112.885 108.800 0.363 0.000 2.461 181 G HA2 0.727 4.688 3.960 0.001 0.000 0.329 181 G HA3 0.727 4.688 3.960 0.001 0.000 0.329 181 G C -0.808 174.360 174.900 0.447 0.000 1.170 181 G CA -0.905 44.391 45.100 0.327 0.000 0.935 181 G HN 0.642 nan 8.290 nan 0.000 0.492 182 M N -0.078 119.693 119.600 0.285 0.000 2.745 182 M HA 0.552 5.033 4.480 0.001 0.000 0.290 182 M C -0.403 176.020 176.300 0.206 0.000 1.262 182 M CA -1.224 54.236 55.300 0.267 0.000 0.795 182 M CB 2.220 34.894 32.600 0.124 0.000 1.758 182 M HN 0.631 nan 8.290 nan 0.000 0.461 183 W N 2.472 123.836 121.300 0.106 0.000 2.343 183 W HA 0.069 4.730 4.660 0.001 0.000 0.337 183 W C -0.057 176.499 176.519 0.062 0.000 1.320 183 W CA 0.926 58.326 57.345 0.091 0.000 1.290 183 W CB 0.501 30.017 29.460 0.092 0.000 1.206 183 W HN 1.019 nan 8.180 nan 0.000 0.565 184 K N 1.021 120.895 120.400 -0.877 0.000 3.609 184 K HA -0.219 4.101 4.320 0.001 0.000 0.277 184 K C 0.603 176.959 176.600 -0.406 0.000 1.196 184 K CA 1.578 57.302 56.287 -0.939 0.000 1.022 184 K CB -1.687 30.124 32.500 -1.148 0.000 1.292 184 K HN 0.727 nan 8.250 nan 0.000 0.484 185 T N -0.050 114.304 114.554 -0.334 0.000 2.934 185 T HA 0.230 4.580 4.350 0.001 0.000 0.306 185 T C 0.275 174.758 174.700 -0.361 0.000 1.042 185 T CA 0.141 61.990 62.100 -0.418 0.000 1.145 185 T CB 1.268 69.650 68.868 -0.809 0.000 0.982 185 T HN 0.131 nan 8.240 nan 0.000 0.544 186 T N 3.158 117.572 114.554 -0.234 0.000 2.893 186 T HA 0.608 4.959 4.350 0.001 0.000 0.291 186 T C -0.786 173.969 174.700 0.091 0.000 1.028 186 T CA -0.734 61.298 62.100 -0.115 0.000 0.995 186 T CB 0.796 69.597 68.868 -0.112 0.000 1.051 186 T HN 0.648 nan 8.240 nan 0.000 0.470 187 F N 0.714 120.594 119.950 -0.116 0.000 2.477 187 F HA 0.882 5.410 4.527 0.001 0.000 0.335 187 F C 0.125 175.882 175.800 -0.072 0.000 1.130 187 F CA -1.822 56.139 58.000 -0.065 0.000 0.948 187 F CB 0.160 39.111 39.000 -0.082 0.000 1.154 187 F HN 0.650 nan 8.300 nan 0.000 0.439 188 A N 2.998 125.850 122.820 0.053 0.000 2.327 188 A HA 0.312 4.633 4.320 0.001 0.000 0.255 188 A C -0.695 176.958 177.584 0.114 0.000 1.099 188 A CA -0.620 51.433 52.037 0.025 0.000 0.801 188 A CB 0.197 19.261 19.000 0.108 0.000 1.062 188 A HN 0.876 nan 8.150 nan 0.000 0.496 189 W N 1.817 123.193 121.300 0.128 0.000 2.347 189 W HA 0.364 5.025 4.660 0.001 0.000 0.333 189 W C 0.884 177.533 176.519 0.218 0.000 1.383 189 W CA 1.496 58.908 57.345 0.111 0.000 1.283 189 W CB 0.241 29.697 29.460 -0.007 0.000 1.253 189 W HN 0.781 nan 8.180 nan 0.000 0.563 190 H N 0.394 119.664 119.070 0.334 0.000 3.003 190 H HA 0.448 5.005 4.556 0.001 0.000 0.327 190 H C -0.764 174.498 175.328 -0.110 0.000 1.353 190 H CA -0.883 55.272 56.048 0.180 0.000 1.142 190 H CB 0.789 30.568 29.762 0.029 0.000 1.864 190 H HN 0.258 nan 8.280 nan 0.000 0.529 191 T N -0.657 113.765 114.554 -0.220 0.000 2.948 191 T HA 0.358 4.709 4.350 0.001 0.000 0.285 191 T C 0.080 174.836 174.700 0.095 0.000 1.019 191 T CA -0.956 60.977 62.100 -0.278 0.000 1.013 191 T CB 1.987 70.597 68.868 -0.430 0.000 1.117 191 T HN 0.506 nan 8.240 nan 0.000 0.533 192 E N 1.238 121.509 120.200 0.119 0.000 2.392 192 E HA 0.181 4.532 4.350 0.001 0.000 0.259 192 E C -0.165 176.509 176.600 0.123 0.000 1.108 192 E CA -0.441 56.057 56.400 0.165 0.000 0.916 192 E CB 0.274 30.018 29.700 0.074 0.000 0.989 192 E HN 0.606 nan 8.360 nan 0.000 0.432 193 D N 2.077 122.542 120.400 0.107 0.000 2.571 193 D HA -0.112 4.528 4.640 0.001 0.000 0.231 193 D C 1.053 177.429 176.300 0.127 0.000 1.133 193 D CA 0.584 54.647 54.000 0.105 0.000 0.862 193 D CB 0.296 41.146 40.800 0.082 0.000 1.179 193 D HN 0.290 nan 8.370 nan 0.000 0.474 194 M N 1.041 120.747 119.600 0.178 0.000 2.811 194 M HA -0.271 4.209 4.480 0.001 0.000 0.183 194 M C -0.213 176.318 176.300 0.385 0.000 0.618 194 M CA 0.757 56.224 55.300 0.277 0.000 0.633 194 M CB -1.721 31.081 32.600 0.337 0.000 2.305 194 M HN 0.529 nan 8.290 nan 0.000 0.472 195 D N -0.276 120.280 120.400 0.260 0.000 2.837 195 D HA -0.187 4.454 4.640 0.001 0.000 0.230 195 D C 0.255 176.694 176.300 0.231 0.000 1.152 195 D CA 0.865 55.015 54.000 0.251 0.000 0.736 195 D CB -1.318 39.672 40.800 0.316 0.000 1.084 195 D HN 0.521 nan 8.370 nan 0.000 0.429 196 L N -0.652 120.589 121.223 0.029 0.000 2.468 196 L HA 0.130 4.471 4.340 0.001 0.000 0.253 196 L C 1.317 177.981 176.870 -0.344 0.000 1.237 196 L CA -0.250 54.362 54.840 -0.380 0.000 0.823 196 L CB 0.132 41.898 42.059 -0.489 0.000 1.124 196 L HN -0.062 nan 8.230 nan 0.000 0.504 197 Y N -0.459 119.420 120.300 -0.701 0.000 2.330 197 Y HA 0.283 4.833 4.550 0.001 0.000 0.341 197 Y C 0.710 176.193 175.900 -0.696 0.000 1.278 197 Y CA -0.199 57.392 58.100 -0.849 0.000 1.453 197 Y CB 0.929 38.329 38.460 -1.767 0.000 1.342 197 Y HN 0.567 nan 8.280 nan 0.000 0.590 198 S N 1.321 116.851 115.700 -0.283 0.000 2.627 198 S HA 0.764 5.234 4.470 0.001 0.000 0.283 198 S C -1.263 173.438 174.600 0.169 0.000 1.127 198 S CA -0.916 57.259 58.200 -0.043 0.000 0.863 198 S CB 1.990 65.213 63.200 0.040 0.000 1.121 198 S HN 0.675 nan 8.310 nan 0.000 0.479 199 I N 1.509 122.251 120.570 0.286 0.000 2.647 199 I HA 0.580 4.751 4.170 0.001 0.000 0.295 199 I C -1.704 174.574 176.117 0.270 0.000 1.078 199 I CA -0.592 60.890 61.300 0.303 0.000 1.048 199 I CB 1.902 40.052 38.000 0.251 0.000 1.239 199 I HN 0.854 nan 8.210 nan 0.000 0.421 200 N N 6.257 125.137 118.700 0.300 0.000 2.500 200 N HA 0.221 4.962 4.740 0.001 0.000 0.291 200 N C -2.267 173.399 175.510 0.260 0.000 1.092 200 N CA -0.302 52.898 53.050 0.250 0.000 0.890 200 N CB 1.758 40.385 38.487 0.234 0.000 1.466 200 N HN 0.587 nan 8.380 nan 0.000 0.507 201 Y N 3.746 124.062 120.300 0.027 0.000 2.335 201 Y HA 0.506 5.057 4.550 0.001 0.000 0.338 201 Y C -0.955 174.729 175.900 -0.359 0.000 0.977 201 Y CA -0.983 56.930 58.100 -0.312 0.000 1.114 201 Y CB 1.023 39.197 38.460 -0.476 0.000 1.182 201 Y HN 0.459 nan 8.280 nan 0.000 0.463 202 L N 7.400 128.022 121.223 -1.002 0.000 2.282 202 L HA 0.265 4.606 4.340 0.001 0.000 0.287 202 L C 0.836 177.105 176.870 -1.002 0.000 1.075 202 L CA 0.278 54.657 54.840 -0.769 0.000 0.839 202 L CB -0.269 41.496 42.059 -0.491 0.000 1.219 202 L HN 0.833 nan 8.230 nan 0.000 0.434 203 H N 4.983 123.650 119.070 -0.672 0.000 2.270 203 H HA -0.009 4.548 4.556 0.001 0.000 0.299 203 H C -0.079 175.003 175.328 -0.409 0.000 1.077 203 H CA 2.152 57.942 56.048 -0.431 0.000 1.294 203 H CB 0.097 29.650 29.762 -0.348 0.000 1.371 203 H HN 0.593 nan 8.280 nan 0.000 0.491 204 F N -3.013 116.711 119.950 -0.376 0.000 2.741 204 F HA 0.547 5.075 4.527 0.001 0.000 0.313 204 F C 0.373 176.026 175.800 -0.245 0.000 1.153 204 F CA -0.393 57.416 58.000 -0.319 0.000 0.931 204 F CB 1.004 39.758 39.000 -0.410 0.000 1.335 204 F HN 0.399 nan 8.300 nan 0.000 0.460 205 G N 0.742 109.619 108.800 0.128 0.000 2.548 205 G HA2 0.120 4.081 3.960 0.001 0.000 0.208 205 G HA3 0.120 4.081 3.960 0.001 0.000 0.208 205 G C -1.203 173.711 174.900 0.023 0.000 1.308 205 G CA -0.578 44.577 45.100 0.091 0.000 0.924 205 G HN 0.864 nan 8.290 nan 0.000 0.540 206 E N 0.984 121.216 120.200 0.052 0.000 2.391 206 E HA 0.466 4.817 4.350 0.001 0.000 0.255 206 E C -1.875 174.669 176.600 -0.092 0.000 1.187 206 E CA -1.260 55.176 56.400 0.059 0.000 0.941 206 E CB 0.003 29.811 29.700 0.179 0.000 1.010 206 E HN 0.288 nan 8.360 nan 0.000 0.458 207 P HA 0.130 nan 4.420 nan 0.000 0.275 207 P C -0.576 176.378 177.300 -0.578 0.000 1.270 207 P CA -0.065 62.737 63.100 -0.497 0.000 0.791 207 P CB 0.509 31.697 31.700 -0.853 0.000 1.089 208 K N 0.268 120.363 120.400 -0.508 0.000 2.471 208 K HA 0.441 4.762 4.320 0.001 0.000 0.252 208 K C -1.123 175.232 176.600 -0.409 0.000 0.938 208 K CA -0.343 55.695 56.287 -0.416 0.000 0.796 208 K CB 0.957 33.328 32.500 -0.214 0.000 1.161 208 K HN 0.279 nan 8.250 nan 0.000 0.425 209 S N 2.826 118.102 115.700 -0.707 0.000 2.541 209 S HA 0.496 4.966 4.470 0.001 0.000 0.283 209 S C -1.373 172.875 174.600 -0.587 0.000 1.196 209 S CA -0.542 57.275 58.200 -0.638 0.000 1.062 209 S CB 0.377 62.977 63.200 -0.999 0.000 1.009 209 S HN 0.433 nan 8.310 nan 0.000 0.502 210 W N 1.664 122.684 121.300 -0.467 0.000 2.819 210 W HA 0.556 5.217 4.660 0.001 0.000 0.337 210 W C -1.167 175.121 176.519 -0.384 0.000 1.077 210 W CA -0.742 56.434 57.345 -0.281 0.000 1.226 210 W CB 0.591 30.034 29.460 -0.029 0.000 1.419 210 W HN 0.543 nan 8.180 nan 0.000 0.502 211 Y N 1.523 121.928 120.300 0.175 0.000 2.420 211 Y HA 0.783 5.334 4.550 0.001 0.000 0.334 211 Y C 0.405 176.553 175.900 0.414 0.000 1.094 211 Y CA -1.282 56.990 58.100 0.287 0.000 1.126 211 Y CB 1.832 40.381 38.460 0.148 0.000 1.217 211 Y HN 0.463 nan 8.280 nan 0.000 0.462 212 A N 3.025 126.271 122.820 0.711 0.000 2.515 212 A HA 0.829 5.150 4.320 0.001 0.000 0.298 212 A C -1.490 176.456 177.584 0.603 0.000 1.059 212 A CA -0.670 51.751 52.037 0.640 0.000 0.698 212 A CB 1.080 20.343 19.000 0.437 0.000 1.289 212 A HN 0.728 nan 8.150 nan 0.000 0.404 213 I N 2.258 123.135 120.570 0.512 0.000 2.436 213 I HA 0.345 4.515 4.170 0.001 0.000 0.289 213 I C -2.423 173.841 176.117 0.244 0.000 1.010 213 I CA -2.343 59.154 61.300 0.328 0.000 1.098 213 I CB 2.502 40.610 38.000 0.179 0.000 1.266 213 I HN 0.358 nan 8.210 nan 0.000 0.434 214 P HA 0.025 nan 4.420 nan 0.000 0.262 214 P C -2.058 175.294 177.300 0.088 0.000 1.182 214 P CA -0.747 62.451 63.100 0.163 0.000 0.761 214 P CB 0.086 31.934 31.700 0.247 0.000 0.795 215 P HA -0.235 nan 4.420 nan 0.000 0.217 215 P C 1.135 178.209 177.300 -0.378 0.000 1.148 215 P CA 1.553 64.582 63.100 -0.117 0.000 0.834 215 P CB -0.295 31.393 31.700 -0.019 0.000 0.783 216 E N -2.043 117.980 120.200 -0.294 0.000 2.511 216 E HA -0.152 4.199 4.350 0.001 0.000 0.196 216 E C 0.788 177.151 176.600 -0.395 0.000 1.066 216 E CA 0.781 56.999 56.400 -0.302 0.000 0.871 216 E CB -0.592 29.000 29.700 -0.179 0.000 0.863 216 E HN 0.453 nan 8.360 nan 0.000 0.520 217 H N -0.484 118.591 119.070 0.009 0.000 2.923 217 H HA 0.208 4.765 4.556 0.001 0.000 0.268 217 H C 1.730 177.069 175.328 0.018 0.000 1.148 217 H CA 0.370 56.435 56.048 0.029 0.000 1.146 217 H CB 1.072 30.850 29.762 0.027 0.000 1.607 217 H HN 0.300 nan 8.280 nan 0.000 0.566 218 G N 1.993 110.854 108.800 0.101 0.000 2.476 218 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 218 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 218 G C 1.806 176.781 174.900 0.126 0.000 1.164 218 G CA 0.404 45.535 45.100 0.053 0.000 0.768 218 G HN 0.160 nan 8.290 nan 0.000 0.560 219 K N 0.341 120.890 120.400 0.247 0.000 2.211 219 K HA -0.034 4.287 4.320 0.001 0.000 0.204 219 K C 2.543 179.174 176.600 0.052 0.000 1.047 219 K CA 0.715 57.108 56.287 0.177 0.000 0.935 219 K CB -0.211 32.385 32.500 0.161 0.000 0.728 219 K HN 0.300 nan 8.250 nan 0.000 0.452 220 R N 0.263 120.784 120.500 0.035 0.000 2.119 220 R HA -0.031 4.309 4.340 0.001 0.000 0.222 220 R C 2.308 178.542 176.300 -0.110 0.000 1.088 220 R CA 0.445 56.538 56.100 -0.012 0.000 0.984 220 R CB -0.239 30.087 30.300 0.043 0.000 0.884 220 R HN 0.042 nan 8.270 nan 0.000 0.447 221 L N 1.511 122.616 121.223 -0.196 0.000 2.027 221 L HA -0.144 4.196 4.340 0.001 0.000 0.206 221 L C 1.691 178.351 176.870 -0.349 0.000 1.074 221 L CA 1.844 56.454 54.840 -0.383 0.000 0.745 221 L CB -0.222 41.429 42.059 -0.681 0.000 0.898 221 L HN 0.108 nan 8.230 nan 0.000 0.433 222 E N -0.594 119.432 120.200 -0.290 0.000 2.085 222 E HA -0.291 4.060 4.350 0.001 0.000 0.194 222 E C 2.354 178.899 176.600 -0.092 0.000 0.994 222 E CA 1.462 57.750 56.400 -0.188 0.000 0.801 222 E CB -0.176 29.497 29.700 -0.046 0.000 0.743 222 E HN 0.429 nan 8.360 nan 0.000 0.453 223 R N 0.360 120.811 120.500 -0.082 0.000 2.073 223 R HA -0.146 4.195 4.340 0.001 0.000 0.234 223 R C 2.435 178.643 176.300 -0.154 0.000 1.134 223 R CA 0.934 56.986 56.100 -0.081 0.000 0.952 223 R CB -0.286 29.974 30.300 -0.068 0.000 0.850 223 R HN 0.109 nan 8.270 nan 0.000 0.433 224 L N 0.241 121.339 121.223 -0.209 0.000 2.017 224 L HA -0.108 4.232 4.340 0.001 0.000 0.208 224 L C 2.193 178.902 176.870 -0.268 0.000 1.073 224 L CA 2.084 56.714 54.840 -0.350 0.000 0.745 224 L CB -0.603 41.278 42.059 -0.297 0.000 0.894 224 L HN 0.196 nan 8.230 nan 0.000 0.432 225 A N -0.992 121.799 122.820 -0.049 0.000 1.892 225 A HA -0.323 3.998 4.320 0.001 0.000 0.218 225 A C 2.201 180.022 177.584 0.395 0.000 1.188 225 A CA 2.174 54.373 52.037 0.271 0.000 0.631 225 A CB -0.753 18.332 19.000 0.142 0.000 0.822 225 A HN 0.677 nan 8.150 nan 0.000 0.447 226 Q N -0.999 118.935 119.800 0.224 0.000 2.170 226 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 226 Q C 2.184 178.182 176.000 -0.003 0.000 0.976 226 Q CA 1.135 57.056 55.803 0.195 0.000 0.858 226 Q CB -0.420 28.391 28.738 0.122 0.000 0.907 226 Q HN 0.718 nan 8.270 nan 0.000 0.433 227 G N -0.073 108.616 108.800 -0.185 0.000 2.402 227 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 227 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 227 G C 0.926 175.604 174.900 -0.370 0.000 1.162 227 G CA 0.398 45.284 45.100 -0.357 0.000 0.777 227 G HN 0.216 nan 8.290 nan 0.000 0.539 228 F N -0.278 119.507 119.950 -0.275 0.000 2.512 228 F HA 0.341 4.869 4.527 0.001 0.000 0.296 228 F C 0.666 175.971 175.800 -0.824 0.000 1.110 228 F CA -0.416 57.231 58.000 -0.588 0.000 1.446 228 F CB -0.047 38.480 39.000 -0.788 0.000 1.092 228 F HN 0.021 nan 8.300 nan 0.000 0.554 229 F N 0.400 120.387 119.950 0.061 0.000 2.597 229 F HA 0.350 4.878 4.527 0.001 0.000 0.336 229 F C -1.665 173.994 175.800 -0.235 0.000 1.432 229 F CA -2.201 55.736 58.000 -0.106 0.000 1.120 229 F CB -0.121 38.764 39.000 -0.191 0.000 1.253 229 F HN -0.231 nan 8.300 nan 0.000 0.546 230 P HA -0.200 nan 4.420 nan 0.000 0.219 230 P C 1.908 179.159 177.300 -0.082 0.000 1.146 230 P CA 1.268 64.330 63.100 -0.065 0.000 0.808 230 P CB 0.447 32.114 31.700 -0.056 0.000 0.779 231 S N 0.004 115.663 115.700 -0.069 0.000 2.349 231 S HA -0.141 4.330 4.470 0.001 0.000 0.216 231 S C 2.211 176.730 174.600 -0.134 0.000 1.033 231 S CA 2.026 60.186 58.200 -0.066 0.000 1.021 231 S CB -1.120 62.066 63.200 -0.023 0.000 0.968 231 S HN 0.107 nan 8.310 nan 0.000 0.426 232 S N 0.852 116.407 115.700 -0.241 0.000 2.381 232 S HA -0.175 4.296 4.470 0.001 0.000 0.230 232 S C 2.193 176.483 174.600 -0.517 0.000 1.052 232 S CA 1.734 59.650 58.200 -0.474 0.000 1.068 232 S CB -0.935 61.650 63.200 -1.025 0.000 0.918 232 S HN 0.637 nan 8.310 nan 0.000 0.448 233 S N 0.398 115.750 115.700 -0.581 0.000 2.383 233 S HA -0.142 4.328 4.470 0.001 0.000 0.227 233 S C 2.006 176.595 174.600 -0.018 0.000 1.026 233 S CA 1.422 59.520 58.200 -0.170 0.000 0.981 233 S CB -0.320 62.864 63.200 -0.027 0.000 0.818 233 S HN 0.499 nan 8.310 nan 0.000 0.472 234 Q N 0.242 120.011 119.800 -0.051 0.000 2.096 234 Q HA -0.044 4.297 4.340 0.001 0.000 0.204 234 Q C 1.924 177.935 176.000 0.019 0.000 0.982 234 Q CA 1.899 57.696 55.803 -0.009 0.000 0.850 234 Q CB -0.713 28.013 28.738 -0.020 0.000 0.901 234 Q HN 0.585 nan 8.270 nan 0.000 0.422 235 G N -1.706 107.106 108.800 0.021 0.000 2.777 235 G HA2 0.034 3.995 3.960 0.001 0.000 0.211 235 G HA3 0.034 3.995 3.960 0.001 0.000 0.211 235 G C -0.322 174.644 174.900 0.110 0.000 1.149 235 G CA 0.347 45.482 45.100 0.059 0.000 0.785 235 G HN 0.373 nan 8.290 nan 0.000 0.536 236 C N 0.377 119.757 119.300 0.133 0.000 2.871 236 C HA 0.399 4.860 4.460 0.001 0.000 0.378 236 C C 0.614 175.715 174.990 0.185 0.000 1.052 236 C CA -0.934 58.190 59.018 0.177 0.000 1.250 236 C CB 0.971 28.863 27.740 0.253 0.000 1.689 236 C HN 0.292 nan 8.230 nan 0.000 0.506 237 D N 2.995 123.478 120.400 0.138 0.000 2.123 237 D HA -0.060 4.581 4.640 0.001 0.000 0.196 237 D C 1.242 177.615 176.300 0.120 0.000 0.992 237 D CA 1.887 55.962 54.000 0.124 0.000 0.833 237 D CB 0.098 40.952 40.800 0.089 0.000 0.954 237 D HN 0.767 nan 8.370 nan 0.000 0.455 238 A N 0.250 123.122 122.820 0.086 0.000 3.215 238 A HA 0.310 4.631 4.320 0.001 0.000 0.320 238 A C 0.719 178.221 177.584 -0.137 0.000 1.084 238 A CA -0.654 51.387 52.037 0.005 0.000 0.969 238 A CB -0.955 18.071 19.000 0.044 0.000 1.064 238 A HN 0.173 nan 8.150 nan 0.000 0.513 239 F N -0.838 118.987 119.950 -0.209 0.000 2.293 239 F HA -0.035 4.493 4.527 0.001 0.000 0.300 239 F C 1.128 176.672 175.800 -0.427 0.000 1.086 239 F CA 0.919 58.598 58.000 -0.535 0.000 1.375 239 F CB -0.529 38.316 39.000 -0.258 0.000 1.045 239 F HN 0.267 nan 8.300 nan 0.000 0.516 240 L N 0.514 121.244 121.223 -0.822 0.000 2.353 240 L HA -0.086 4.255 4.340 0.001 0.000 0.220 240 L C 2.448 179.270 176.870 -0.080 0.000 1.133 240 L CA 0.876 55.463 54.840 -0.422 0.000 0.798 240 L CB -0.639 41.223 42.059 -0.328 0.000 0.922 240 L HN 0.177 nan 8.230 nan 0.000 0.445 241 R N -0.808 119.636 120.500 -0.093 0.000 2.280 241 R HA -0.088 4.253 4.340 0.001 0.000 0.207 241 R C 1.684 178.067 176.300 0.139 0.000 1.043 241 R CA 0.665 56.795 56.100 0.050 0.000 1.006 241 R CB -0.314 30.029 30.300 0.071 0.000 0.885 241 R HN 0.604 nan 8.270 nan 0.000 0.467 242 H N 0.512 119.632 119.070 0.084 0.000 2.546 242 H HA 0.062 4.619 4.556 0.001 0.000 0.277 242 H C 0.228 175.589 175.328 0.055 0.000 1.004 242 H CA -0.006 56.090 56.048 0.079 0.000 1.231 242 H CB 0.166 29.997 29.762 0.115 0.000 1.382 242 H HN -0.042 nan 8.280 nan 0.000 0.580 243 K N -0.386 120.106 120.400 0.154 0.000 3.096 243 K HA -0.216 4.104 4.320 0.001 0.000 0.266 243 K C 0.110 176.776 176.600 0.111 0.000 1.043 243 K CA 0.515 56.856 56.287 0.090 0.000 0.758 243 K CB -0.981 31.503 32.500 -0.026 0.000 1.260 243 K HN 0.453 nan 8.250 nan 0.000 0.481 244 M N -0.935 118.748 119.600 0.138 0.000 2.300 244 M HA 0.020 4.501 4.480 0.001 0.000 0.313 244 M C -0.118 176.236 176.300 0.091 0.000 0.988 244 M CA 0.265 55.640 55.300 0.125 0.000 1.012 244 M CB 1.285 33.978 32.600 0.156 0.000 1.586 244 M HN -0.034 nan 8.290 nan 0.000 0.562 245 T N 2.431 117.034 114.554 0.083 0.000 2.743 245 T HA 0.552 4.903 4.350 0.001 0.000 0.292 245 T C -0.630 174.205 174.700 0.226 0.000 0.972 245 T CA -0.335 61.782 62.100 0.027 0.000 0.967 245 T CB 1.181 69.995 68.868 -0.090 0.000 0.926 245 T HN -0.104 nan 8.240 nan 0.000 0.459 246 L N 4.579 125.985 121.223 0.305 0.000 2.296 246 L HA 0.609 4.950 4.340 0.001 0.000 0.286 246 L C -0.173 177.043 176.870 0.576 0.000 1.023 246 L CA -0.375 54.742 54.840 0.461 0.000 0.812 246 L CB 1.063 43.377 42.059 0.424 0.000 1.223 246 L HN 0.604 nan 8.230 nan 0.000 0.421 247 I N 1.744 122.695 120.570 0.635 0.000 2.478 247 I HA 0.349 4.520 4.170 0.001 0.000 0.287 247 I C 0.203 176.380 176.117 0.100 0.000 1.042 247 I CA -0.569 60.931 61.300 0.333 0.000 1.067 247 I CB 2.163 40.254 38.000 0.152 0.000 1.233 247 I HN 0.699 nan 8.210 nan 0.000 0.431 248 S N 6.695 122.137 115.700 -0.430 0.000 2.600 248 S HA 0.332 4.803 4.470 0.001 0.000 0.265 248 S C -1.593 172.548 174.600 -0.764 0.000 1.325 248 S CA -0.897 56.547 58.200 -1.260 0.000 1.002 248 S CB 0.826 63.106 63.200 -1.533 0.000 0.921 248 S HN 0.491 nan 8.310 nan 0.000 0.554 249 P HA -0.035 nan 4.420 nan 0.000 0.218 249 P C 1.417 178.535 177.300 -0.302 0.000 1.149 249 P CA 1.004 63.704 63.100 -0.667 0.000 0.817 249 P CB -0.222 31.290 31.700 -0.313 0.000 0.785 250 S N -0.025 115.501 115.700 -0.290 0.000 2.359 250 S HA -0.103 4.368 4.470 0.001 0.000 0.224 250 S C 2.093 176.632 174.600 -0.101 0.000 1.035 250 S CA 1.410 59.524 58.200 -0.143 0.000 1.018 250 S CB -1.146 61.955 63.200 -0.165 0.000 0.876 250 S HN -0.013 nan 8.310 nan 0.000 0.448 251 V N 2.104 121.929 119.914 -0.148 0.000 2.343 251 V HA -0.147 3.974 4.120 0.001 0.000 0.247 251 V C 2.153 178.311 176.094 0.106 0.000 1.051 251 V CA 1.452 63.752 62.300 -0.000 0.000 1.036 251 V CB -0.749 31.021 31.823 -0.089 0.000 0.654 251 V HN 0.419 nan 8.190 nan 0.000 0.451 252 L N -0.533 120.649 121.223 -0.069 0.000 2.017 252 L HA -0.209 4.132 4.340 0.001 0.000 0.208 252 L C 2.602 179.552 176.870 0.134 0.000 1.073 252 L CA 1.777 56.591 54.840 -0.044 0.000 0.745 252 L CB -0.675 41.163 42.059 -0.369 0.000 0.894 252 L HN 0.279 nan 8.230 nan 0.000 0.432 253 K N 0.375 120.880 120.400 0.175 0.000 2.032 253 K HA -0.251 4.069 4.320 0.001 0.000 0.209 253 K C 2.166 178.801 176.600 0.059 0.000 1.048 253 K CA 1.662 58.061 56.287 0.188 0.000 0.927 253 K CB -0.172 32.432 32.500 0.174 0.000 0.712 253 K HN 0.127 nan 8.250 nan 0.000 0.441 254 K N 0.290 120.684 120.400 -0.009 0.000 2.063 254 K HA -0.180 4.141 4.320 0.001 0.000 0.208 254 K C 1.096 177.521 176.600 -0.292 0.000 1.048 254 K CA 1.570 57.747 56.287 -0.182 0.000 0.928 254 K CB -0.043 32.281 32.500 -0.292 0.000 0.713 254 K HN 0.166 nan 8.250 nan 0.000 0.442 255 Y N -0.154 120.157 120.300 0.019 0.000 2.532 255 Y HA 0.254 4.804 4.550 0.001 0.000 0.283 255 Y C 1.027 176.925 175.900 -0.003 0.000 1.181 255 Y CA 0.172 58.275 58.100 0.006 0.000 1.256 255 Y CB 0.728 39.192 38.460 0.007 0.000 1.112 255 Y HN 0.311 nan 8.280 nan 0.000 0.521 256 G N 0.893 109.750 108.800 0.096 0.000 2.225 256 G HA2 -0.277 3.684 3.960 0.001 0.000 0.267 256 G HA3 -0.277 3.684 3.960 0.001 0.000 0.267 256 G C -0.116 174.818 174.900 0.057 0.000 1.024 256 G CA -0.083 45.054 45.100 0.062 0.000 0.784 256 G HN 0.183 nan 8.290 nan 0.000 0.507 257 I N 2.002 122.625 120.570 0.089 0.000 2.363 257 I HA 0.224 4.394 4.170 0.001 0.000 0.292 257 I C -1.440 174.752 176.117 0.124 0.000 1.075 257 I CA -3.074 58.257 61.300 0.050 0.000 1.333 257 I CB 0.123 38.113 38.000 -0.016 0.000 1.415 257 I HN -0.001 nan 8.210 nan 0.000 0.502 258 P HA 0.275 nan 4.420 nan 0.000 0.271 258 P C -0.879 176.511 177.300 0.149 0.000 1.216 258 P CA 0.220 63.289 63.100 -0.052 0.000 0.771 258 P CB 0.594 32.088 31.700 -0.343 0.000 0.864 259 F N -0.147 119.823 119.950 0.033 0.000 2.745 259 F HA 0.792 5.320 4.527 0.001 0.000 0.316 259 F C -1.640 174.264 175.800 0.173 0.000 1.155 259 F CA -1.128 56.958 58.000 0.143 0.000 0.937 259 F CB 1.208 40.339 39.000 0.220 0.000 1.361 259 F HN 0.152 nan 8.300 nan 0.000 0.472 260 D N 0.053 120.646 120.400 0.322 0.000 2.579 260 D HA 0.530 5.170 4.640 0.001 0.000 0.257 260 D C -1.834 174.714 176.300 0.412 0.000 1.176 260 D CA -0.530 53.574 54.000 0.174 0.000 0.914 260 D CB 2.663 43.533 40.800 0.116 0.000 1.431 260 D HN 0.856 nan 8.370 nan 0.000 0.454 261 K N 0.670 121.234 120.400 0.273 0.000 2.482 261 K HA 0.820 5.140 4.320 0.001 0.000 0.257 261 K C -1.281 175.391 176.600 0.120 0.000 0.969 261 K CA -0.943 55.478 56.287 0.223 0.000 0.842 261 K CB 2.379 35.027 32.500 0.247 0.000 1.359 261 K HN 0.459 nan 8.250 nan 0.000 0.441 262 I N 0.372 120.982 120.570 0.065 0.000 2.882 262 I HA 0.240 4.411 4.170 0.001 0.000 0.298 262 I C -1.755 174.374 176.117 0.019 0.000 1.462 262 I CA -0.289 61.039 61.300 0.048 0.000 1.000 262 I CB 2.861 40.874 38.000 0.023 0.000 1.340 262 I HN 0.814 nan 8.210 nan 0.000 0.462 263 T N 5.183 119.736 114.554 -0.001 0.000 2.779 263 T HA 0.291 4.641 4.350 0.001 0.000 0.280 263 T C -0.811 173.841 174.700 -0.080 0.000 0.987 263 T CA -0.226 61.812 62.100 -0.104 0.000 0.966 263 T CB 1.245 69.935 68.868 -0.298 0.000 0.933 263 T HN 0.561 nan 8.240 nan 0.000 0.442 264 Q N 3.214 122.975 119.800 -0.065 0.000 2.267 264 Q HA 0.287 4.628 4.340 0.001 0.000 0.255 264 Q C -0.491 175.424 176.000 -0.141 0.000 0.923 264 Q CA -0.308 55.449 55.803 -0.076 0.000 0.925 264 Q CB 0.817 29.573 28.738 0.031 0.000 1.195 264 Q HN 0.619 nan 8.270 nan 0.000 0.417 265 E N 1.449 121.578 120.200 -0.119 0.000 2.281 265 E HA 0.551 4.902 4.350 0.001 0.000 0.257 265 E C -0.856 175.645 176.600 -0.165 0.000 0.971 265 E CA -1.017 55.313 56.400 -0.116 0.000 0.839 265 E CB 1.233 30.917 29.700 -0.027 0.000 1.238 265 E HN 0.781 nan 8.360 nan 0.000 0.412 266 A N 0.222 122.957 122.820 -0.142 0.000 2.565 266 A HA 0.341 4.662 4.320 0.001 0.000 0.237 266 A C 1.130 178.594 177.584 -0.201 0.000 1.053 266 A CA 1.003 52.928 52.037 -0.187 0.000 0.755 266 A CB -0.798 18.155 19.000 -0.078 0.000 0.980 266 A HN 0.850 nan 8.150 nan 0.000 0.506 267 G N 1.472 110.052 108.800 -0.367 0.000 2.148 267 G HA2 -0.210 3.751 3.960 0.001 0.000 0.254 267 G HA3 -0.210 3.751 3.960 0.001 0.000 0.254 267 G C -0.052 174.701 174.900 -0.245 0.000 0.981 267 G CA 0.682 45.624 45.100 -0.264 0.000 0.670 267 G HN 0.918 nan 8.290 nan 0.000 0.528 268 E N -0.866 119.093 120.200 -0.403 0.000 2.191 268 E HA 0.631 4.981 4.350 0.001 0.000 0.274 268 E C -0.599 175.854 176.600 -0.244 0.000 0.948 268 E CA -0.885 55.392 56.400 -0.204 0.000 0.802 268 E CB 0.979 30.610 29.700 -0.116 0.000 1.137 268 E HN 0.119 nan 8.360 nan 0.000 0.397 269 F N 2.242 122.246 119.950 0.089 0.000 2.394 269 F HA 0.337 4.865 4.527 0.001 0.000 0.340 269 F C 0.335 176.147 175.800 0.019 0.000 1.105 269 F CA -0.499 57.596 58.000 0.159 0.000 1.124 269 F CB 0.818 39.974 39.000 0.260 0.000 1.145 269 F HN 0.146 nan 8.300 nan 0.000 0.505 270 M N 4.627 124.299 119.600 0.120 0.000 2.528 270 M HA 0.513 4.994 4.480 0.001 0.000 0.321 270 M C -0.801 175.471 176.300 -0.047 0.000 1.153 270 M CA -0.558 54.630 55.300 -0.187 0.000 0.951 270 M CB 2.079 34.147 32.600 -0.887 0.000 1.705 270 M HN 0.417 nan 8.290 nan 0.000 0.451 271 I N 1.721 122.241 120.570 -0.083 0.000 2.478 271 I HA 0.333 4.504 4.170 0.001 0.000 0.287 271 I C 0.121 176.071 176.117 -0.279 0.000 1.042 271 I CA -0.562 60.685 61.300 -0.089 0.000 1.067 271 I CB 2.406 40.386 38.000 -0.033 0.000 1.233 271 I HN 0.718 nan 8.210 nan 0.000 0.431 272 T N 2.683 117.060 114.554 -0.296 0.000 2.902 272 T HA 0.670 5.021 4.350 0.001 0.000 0.283 272 T C -0.607 173.859 174.700 -0.391 0.000 1.009 272 T CA -0.379 61.568 62.100 -0.256 0.000 1.051 272 T CB 1.178 69.859 68.868 -0.312 0.000 0.999 272 T HN 0.159 nan 8.240 nan 0.000 0.474 273 F N 1.537 121.391 119.950 -0.159 0.000 2.483 273 F HA 0.540 5.068 4.527 0.001 0.000 0.329 273 F C -2.156 173.344 175.800 -0.499 0.000 1.064 273 F CA -2.808 54.938 58.000 -0.422 0.000 0.986 273 F CB 1.173 40.039 39.000 -0.224 0.000 1.218 273 F HN 0.374 nan 8.300 nan 0.000 0.484 274 P HA -0.130 nan 4.420 nan 0.000 0.258 274 P C -0.482 176.653 177.300 -0.276 0.000 1.172 274 P CA 1.006 63.760 63.100 -0.577 0.000 0.762 274 P CB -0.229 30.773 31.700 -1.163 0.000 0.764 275 Y N 1.799 121.979 120.300 -0.200 0.000 4.668 275 Y HA -0.225 4.326 4.550 0.001 0.000 0.234 275 Y C 0.735 176.575 175.900 -0.100 0.000 1.056 275 Y CA 1.319 59.359 58.100 -0.100 0.000 2.025 275 Y CB -1.721 36.836 38.460 0.162 0.000 1.613 275 Y HN 0.471 nan 8.280 nan 0.000 0.653 276 G N 1.178 109.928 108.800 -0.083 0.000 2.448 276 G HA2 0.354 4.315 3.960 0.001 0.000 0.309 276 G HA3 0.354 4.315 3.960 0.001 0.000 0.309 276 G C -0.660 174.278 174.900 0.064 0.000 1.027 276 G CA -0.349 44.768 45.100 0.028 0.000 1.104 276 G HN 0.256 nan 8.290 nan 0.000 0.428 277 Y N 3.644 123.977 120.300 0.054 0.000 2.526 277 Y HA 0.192 4.742 4.550 0.001 0.000 0.330 277 Y C 1.374 177.559 175.900 0.475 0.000 1.156 277 Y CA 0.370 58.559 58.100 0.149 0.000 1.419 277 Y CB 0.429 38.920 38.460 0.052 0.000 1.250 277 Y HN 0.673 nan 8.280 nan 0.000 0.540 278 H N 0.867 120.212 119.070 0.457 0.000 3.016 278 H HA 0.939 5.496 4.556 0.001 0.000 0.362 278 H C -1.577 173.661 175.328 -0.150 0.000 1.233 278 H CA -1.224 54.990 56.048 0.277 0.000 1.124 278 H CB 1.407 31.382 29.762 0.355 0.000 1.850 278 H HN 0.651 nan 8.280 nan 0.000 0.549 279 A N 0.041 122.583 122.820 -0.463 0.000 2.581 279 A HA 0.866 5.187 4.320 0.001 0.000 0.290 279 A C -0.422 176.455 177.584 -1.177 0.000 1.119 279 A CA -0.232 51.246 52.037 -0.931 0.000 0.670 279 A CB 1.512 19.611 19.000 -1.502 0.000 1.280 279 A HN 1.546 nan 8.150 nan 0.000 0.425 280 G N -1.652 106.027 108.800 -1.868 0.000 2.344 280 G HA2 0.661 4.622 3.960 0.001 0.000 0.282 280 G HA3 0.661 4.622 3.960 0.001 0.000 0.282 280 G C -1.326 172.870 174.900 -1.174 0.000 1.281 280 G CA 0.238 44.513 45.100 -1.375 0.000 0.877 280 G HN 2.179 nan 8.290 nan 0.000 0.494 281 F N -1.129 118.317 119.950 -0.841 0.000 2.654 281 F HA 0.735 5.263 4.527 0.001 0.000 0.308 281 F C -0.880 174.717 175.800 -0.340 0.000 1.108 281 F CA -1.589 56.015 58.000 -0.660 0.000 0.957 281 F CB 1.154 39.415 39.000 -1.231 0.000 1.309 281 F HN 0.378 nan 8.300 nan 0.000 0.446 282 N N 0.985 119.617 118.700 -0.114 0.000 2.518 282 N HA 0.175 4.915 4.740 0.001 0.000 0.283 282 N C 0.461 176.150 175.510 0.298 0.000 1.119 282 N CA -0.412 52.621 53.050 -0.029 0.000 0.983 282 N CB 1.020 39.459 38.487 -0.080 0.000 1.139 282 N HN 0.863 nan 8.380 nan 0.000 0.465 283 H N 0.370 119.504 119.070 0.106 0.000 2.502 283 H HA 0.079 4.636 4.556 0.001 0.000 0.283 283 H C 1.145 176.708 175.328 0.392 0.000 1.015 283 H CA 0.182 56.413 56.048 0.305 0.000 1.298 283 H CB 0.698 30.500 29.762 0.066 0.000 1.411 283 H HN 0.707 nan 8.280 nan 0.000 0.556 284 G N -0.100 108.942 108.800 0.403 0.000 2.335 284 G HA2 0.091 4.051 3.960 0.001 0.000 0.291 284 G HA3 0.091 4.051 3.960 0.001 0.000 0.291 284 G C -1.689 173.406 174.900 0.327 0.000 1.261 284 G CA -0.968 44.357 45.100 0.375 0.000 0.871 284 G HN 0.076 nan 8.290 nan 0.000 0.491 285 F N 2.876 122.955 119.950 0.216 0.000 2.612 285 F HA 0.423 4.951 4.527 0.001 0.000 0.389 285 F C 0.478 176.405 175.800 0.210 0.000 1.055 285 F CA 0.119 58.271 58.000 0.252 0.000 1.232 285 F CB -0.042 39.106 39.000 0.247 0.000 1.044 285 F HN 0.841 nan 8.300 nan 0.000 0.560 286 N N 4.247 122.638 118.700 -0.515 0.000 3.106 286 N HA 0.442 5.183 4.740 0.001 0.000 0.253 286 N C -1.960 173.075 175.510 -0.792 0.000 1.506 286 N CA -0.894 51.777 53.050 -0.632 0.000 0.876 286 N CB 1.401 39.689 38.487 -0.332 0.000 1.452 286 N HN 0.650 nan 8.380 nan 0.000 0.542 287 C N 0.427 119.155 119.300 -0.953 0.000 2.599 287 C HA 0.926 5.386 4.460 0.001 0.000 0.354 287 C C -1.017 173.564 174.990 -0.682 0.000 1.092 287 C CA -0.005 58.381 59.018 -1.054 0.000 1.280 287 C CB -0.362 26.442 27.740 -1.561 0.000 1.829 287 C HN 0.975 nan 8.230 nan 0.000 0.454 288 A N 4.374 126.931 122.820 -0.437 0.000 2.380 288 A HA 0.890 5.210 4.320 0.001 0.000 0.315 288 A C -1.009 176.587 177.584 0.021 0.000 1.101 288 A CA -0.407 51.513 52.037 -0.195 0.000 0.771 288 A CB 1.340 20.235 19.000 -0.175 0.000 1.287 288 A HN 0.917 nan 8.150 nan 0.000 0.436 289 E N 0.454 120.742 120.200 0.145 0.000 2.234 289 E HA 0.614 4.965 4.350 0.001 0.000 0.266 289 E C -0.707 176.056 176.600 0.272 0.000 0.877 289 E CA -0.387 56.180 56.400 0.277 0.000 0.758 289 E CB 1.505 31.478 29.700 0.455 0.000 1.170 289 E HN 0.854 nan 8.360 nan 0.000 0.415 290 S N 2.401 118.285 115.700 0.305 0.000 2.618 290 S HA 0.769 5.239 4.470 0.001 0.000 0.277 290 S C -0.690 174.069 174.600 0.265 0.000 1.138 290 S CA -0.620 57.737 58.200 0.261 0.000 0.844 290 S CB 2.206 65.513 63.200 0.179 0.000 1.127 290 S HN 0.451 nan 8.310 nan 0.000 0.474 291 T N 0.071 114.752 114.554 0.213 0.000 2.739 291 T HA 0.512 4.863 4.350 0.001 0.000 0.303 291 T C -1.755 173.047 174.700 0.169 0.000 1.389 291 T CA -0.718 61.498 62.100 0.193 0.000 1.001 291 T CB 1.198 70.122 68.868 0.094 0.000 1.436 291 T HN 0.823 nan 8.240 nan 0.000 0.500 292 N N 0.092 118.864 118.700 0.120 0.000 2.472 292 N HA 0.826 5.567 4.740 0.001 0.000 0.289 292 N C -1.078 174.462 175.510 0.050 0.000 1.156 292 N CA -0.647 52.416 53.050 0.023 0.000 0.940 292 N CB 1.261 39.721 38.487 -0.045 0.000 1.200 292 N HN 0.563 nan 8.380 nan 0.000 0.511 293 F N -1.504 118.346 119.950 -0.167 0.000 2.741 293 F HA 0.870 5.398 4.527 0.001 0.000 0.313 293 F C -1.710 173.877 175.800 -0.355 0.000 1.153 293 F CA -1.187 56.665 58.000 -0.246 0.000 0.931 293 F CB 0.849 39.709 39.000 -0.234 0.000 1.335 293 F HN 0.477 nan 8.300 nan 0.000 0.460 294 A N 0.673 123.366 122.820 -0.212 0.000 2.469 294 A HA 0.925 5.246 4.320 0.001 0.000 0.299 294 A C -0.743 176.747 177.584 -0.156 0.000 1.098 294 A CA -0.247 51.557 52.037 -0.388 0.000 0.737 294 A CB 1.544 20.105 19.000 -0.733 0.000 1.312 294 A HN 1.446 nan 8.150 nan 0.000 0.414 295 T N -2.428 112.100 114.554 -0.043 0.000 2.887 295 T HA 0.501 4.852 4.350 0.001 0.000 0.292 295 T C 0.811 175.557 174.700 0.077 0.000 1.087 295 T CA -0.004 62.075 62.100 -0.035 0.000 1.009 295 T CB 0.792 69.609 68.868 -0.085 0.000 1.203 295 T HN 0.706 nan 8.240 nan 0.000 0.518 296 V N 1.000 120.878 119.914 -0.060 0.000 2.380 296 V HA -0.183 3.938 4.120 0.001 0.000 0.251 296 V C 2.963 179.077 176.094 0.033 0.000 1.063 296 V CA 2.397 64.647 62.300 -0.083 0.000 1.055 296 V CB -0.972 30.786 31.823 -0.109 0.000 0.657 296 V HN 0.939 nan 8.190 nan 0.000 0.455 297 R N -1.238 119.322 120.500 0.099 0.000 2.159 297 R HA -0.250 4.090 4.340 0.001 0.000 0.237 297 R C 2.114 178.566 176.300 0.252 0.000 1.131 297 R CA 2.059 58.244 56.100 0.142 0.000 0.982 297 R CB -0.338 30.053 30.300 0.152 0.000 0.868 297 R HN 0.736 nan 8.270 nan 0.000 0.453 298 W N 0.878 122.256 121.300 0.131 0.000 2.467 298 W HA -0.054 4.606 4.660 0.001 0.000 0.275 298 W C 1.237 177.810 176.519 0.090 0.000 1.239 298 W CA 0.746 58.171 57.345 0.134 0.000 1.266 298 W CB -0.113 29.397 29.460 0.083 0.000 1.112 298 W HN 0.001 nan 8.180 nan 0.000 0.576 299 I N 1.075 121.399 120.570 -0.410 0.000 2.151 299 I HA -0.377 3.794 4.170 0.001 0.000 0.243 299 I C 2.078 177.802 176.117 -0.655 0.000 1.080 299 I CA 1.972 62.806 61.300 -0.776 0.000 1.339 299 I CB -0.675 37.122 38.000 -0.339 0.000 1.039 299 I HN -0.085 nan 8.210 nan 0.000 0.409 300 D N -0.071 120.106 120.400 -0.372 0.000 2.178 300 D HA -0.179 4.462 4.640 0.001 0.000 0.201 300 D C 2.072 178.218 176.300 -0.256 0.000 0.980 300 D CA 1.422 55.258 54.000 -0.273 0.000 0.842 300 D CB -0.185 40.427 40.800 -0.314 0.000 0.948 300 D HN 0.391 nan 8.370 nan 0.000 0.472 301 Y N 0.768 120.861 120.300 -0.345 0.000 2.200 301 Y HA -0.017 4.533 4.550 0.001 0.000 0.290 301 Y C 2.669 178.359 175.900 -0.350 0.000 1.137 301 Y CA 1.260 59.200 58.100 -0.266 0.000 1.163 301 Y CB -0.708 37.674 38.460 -0.130 0.000 0.988 301 Y HN -0.020 nan 8.280 nan 0.000 0.518 302 G N 0.250 108.663 108.800 -0.645 0.000 2.442 302 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 302 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 302 G C 1.519 176.293 174.900 -0.209 0.000 1.141 302 G CA 0.895 45.682 45.100 -0.522 0.000 0.763 302 G HN 0.350 nan 8.290 nan 0.000 0.554 303 K N -0.326 119.940 120.400 -0.223 0.000 2.439 303 K HA 0.163 4.484 4.320 0.001 0.000 0.197 303 K C 1.388 178.028 176.600 0.067 0.000 1.041 303 K CA 0.269 56.561 56.287 0.010 0.000 0.970 303 K CB 0.399 32.901 32.500 0.004 0.000 0.773 303 K HN 0.258 nan 8.250 nan 0.000 0.479 304 V N 0.752 120.648 119.914 -0.029 0.000 3.477 304 V HA 0.189 4.310 4.120 0.001 0.000 0.297 304 V C 0.078 176.144 176.094 -0.047 0.000 1.433 304 V CA -0.239 62.018 62.300 -0.071 0.000 1.052 304 V CB 0.580 32.286 31.823 -0.195 0.000 0.895 304 V HN 0.179 nan 8.190 nan 0.000 0.438 305 A N 0.985 123.810 122.820 0.008 0.000 2.524 305 A HA 0.258 4.578 4.320 0.001 0.000 0.250 305 A C 0.486 178.108 177.584 0.063 0.000 1.078 305 A CA 0.259 52.329 52.037 0.054 0.000 0.761 305 A CB -0.072 19.001 19.000 0.122 0.000 1.012 305 A HN 0.236 nan 8.150 nan 0.000 0.500 306 K N 3.226 123.666 120.400 0.067 0.000 2.349 306 K HA 0.392 4.713 4.320 0.001 0.000 0.289 306 K C -0.118 176.540 176.600 0.096 0.000 1.064 306 K CA -0.004 56.328 56.287 0.075 0.000 0.947 306 K CB 0.071 32.619 32.500 0.079 0.000 1.007 306 K HN 0.567 nan 8.250 nan 0.000 0.478 307 L N 0.844 122.123 121.223 0.092 0.000 2.387 307 L HA 0.473 4.813 4.340 0.001 0.000 0.266 307 L C 0.912 177.844 176.870 0.104 0.000 1.059 307 L CA -1.048 53.854 54.840 0.104 0.000 0.801 307 L CB 1.231 43.353 42.059 0.106 0.000 1.223 307 L HN 0.677 nan 8.230 nan 0.000 0.456 308 C N 1.244 120.616 119.300 0.120 0.000 2.651 308 C HA 0.143 4.603 4.460 0.001 0.000 0.410 308 C C 1.720 176.793 174.990 0.139 0.000 1.372 308 C CA 0.046 59.154 59.018 0.150 0.000 1.707 308 C CB -0.545 27.318 27.740 0.205 0.000 2.501 308 C HN 0.945 nan 8.230 nan 0.000 0.598 309 T N 1.163 115.801 114.554 0.140 0.000 3.060 309 T HA -0.014 4.337 4.350 0.001 0.000 0.249 309 T C 1.317 176.085 174.700 0.113 0.000 1.079 309 T CA 0.798 62.965 62.100 0.111 0.000 1.013 309 T CB -0.508 68.417 68.868 0.094 0.000 0.975 309 T HN 0.969 nan 8.240 nan 0.000 0.518 310 C N 0.803 120.194 119.300 0.152 0.000 2.865 310 C HA 0.503 4.964 4.460 0.001 0.000 0.280 310 C C 1.117 176.152 174.990 0.075 0.000 1.255 310 C CA -1.008 58.083 59.018 0.122 0.000 1.705 310 C CB -0.638 27.200 27.740 0.164 0.000 2.080 310 C HN 0.315 nan 8.230 nan 0.000 0.591 311 R N 0.313 120.861 120.500 0.079 0.000 2.893 311 R HA 0.444 4.785 4.340 0.001 0.000 0.245 311 R C 0.981 177.309 176.300 0.047 0.000 1.192 311 R CA -0.531 55.592 56.100 0.039 0.000 1.077 311 R CB 0.830 31.143 30.300 0.021 0.000 1.253 311 R HN -0.011 nan 8.270 nan 0.000 0.505 312 K N 0.250 120.671 120.400 0.035 0.000 2.161 312 K HA -0.003 4.318 4.320 0.001 0.000 0.205 312 K C 1.030 177.656 176.600 0.045 0.000 1.035 312 K CA 1.656 57.966 56.287 0.038 0.000 0.970 312 K CB -0.195 32.323 32.500 0.029 0.000 0.866 312 K HN 0.792 nan 8.250 nan 0.000 0.461 313 D N 0.782 121.206 120.400 0.040 0.000 2.561 313 D HA 0.342 4.983 4.640 0.001 0.000 0.232 313 D C 0.381 176.713 176.300 0.053 0.000 1.198 313 D CA -0.128 53.899 54.000 0.044 0.000 0.826 313 D CB -0.258 40.564 40.800 0.035 0.000 0.992 313 D HN 0.234 nan 8.370 nan 0.000 0.490 314 M N 0.454 120.094 119.600 0.066 0.000 2.242 314 M HA 0.231 4.712 4.480 0.001 0.000 0.344 314 M C 0.271 176.622 176.300 0.085 0.000 1.140 314 M CA -0.433 54.914 55.300 0.079 0.000 1.160 314 M CB 2.009 34.670 32.600 0.102 0.000 1.491 314 M HN 0.032 nan 8.290 nan 0.000 0.459 315 V N 3.724 123.690 119.914 0.087 0.000 2.446 315 V HA 0.077 4.198 4.120 0.001 0.000 0.276 315 V C 0.267 176.430 176.094 0.115 0.000 1.030 315 V CA 0.312 62.669 62.300 0.095 0.000 1.033 315 V CB 0.125 32.001 31.823 0.088 0.000 0.993 315 V HN 0.675 nan 8.190 nan 0.000 0.477 316 K N 6.325 126.798 120.400 0.122 0.000 2.578 316 K HA 0.560 4.881 4.320 0.001 0.000 0.250 316 K C -1.269 175.429 176.600 0.164 0.000 0.955 316 K CA -0.600 55.773 56.287 0.142 0.000 0.825 316 K CB 1.308 33.883 32.500 0.126 0.000 1.151 316 K HN 0.593 nan 8.250 nan 0.000 0.432 317 I N 2.342 123.036 120.570 0.207 0.000 2.359 317 I HA 0.142 4.313 4.170 0.001 0.000 0.294 317 I C 0.362 176.654 176.117 0.290 0.000 0.987 317 I CA -0.822 60.632 61.300 0.256 0.000 1.225 317 I CB 1.915 40.103 38.000 0.313 0.000 1.366 317 I HN 0.542 nan 8.210 nan 0.000 0.466 318 S N 5.708 121.581 115.700 0.289 0.000 2.510 318 S HA 0.170 4.641 4.470 0.001 0.000 0.279 318 S C 1.044 175.892 174.600 0.412 0.000 1.284 318 S CA -0.502 57.883 58.200 0.308 0.000 1.059 318 S CB 0.479 63.830 63.200 0.251 0.000 0.901 318 S HN 0.493 nan 8.310 nan 0.000 0.491 319 M N 3.613 123.463 119.600 0.418 0.000 2.561 319 M HA 0.048 4.529 4.480 0.001 0.000 0.238 319 M C 1.391 177.874 176.300 0.306 0.000 1.131 319 M CA 0.401 55.927 55.300 0.377 0.000 1.046 319 M CB -1.470 31.225 32.600 0.160 0.000 1.532 319 M HN 0.758 nan 8.290 nan 0.000 0.497 320 D N 1.296 121.961 120.400 0.443 0.000 2.106 320 D HA -0.222 4.418 4.640 0.001 0.000 0.191 320 D C 1.802 178.236 176.300 0.222 0.000 0.997 320 D CA 1.407 55.695 54.000 0.480 0.000 0.834 320 D CB 0.116 41.191 40.800 0.458 0.000 0.956 320 D HN 0.240 nan 8.370 nan 0.000 0.448 321 I N -0.584 120.035 120.570 0.082 0.000 2.226 321 I HA -0.167 4.004 4.170 0.001 0.000 0.245 321 I C 1.649 177.681 176.117 -0.142 0.000 1.100 321 I CA 1.312 62.538 61.300 -0.123 0.000 1.374 321 I CB -0.442 37.408 38.000 -0.250 0.000 1.057 321 I HN 0.085 nan 8.210 nan 0.000 0.413 322 F N -0.657 119.356 119.950 0.106 0.000 2.186 322 F HA -0.146 4.382 4.527 0.002 0.000 0.299 322 F C 2.431 178.267 175.800 0.059 0.000 1.090 322 F CA 1.356 59.470 58.000 0.190 0.000 1.307 322 F CB -0.937 38.139 39.000 0.127 0.000 1.019 322 F HN -0.121 nan 8.300 nan 0.000 0.489 323 V N 0.084 120.015 119.914 0.027 0.000 2.379 323 V HA -0.224 3.897 4.120 0.001 0.000 0.245 323 V C 2.453 178.488 176.094 -0.100 0.000 1.044 323 V CA 1.831 64.052 62.300 -0.132 0.000 1.036 323 V CB -0.596 30.946 31.823 -0.470 0.000 0.664 323 V HN 0.237 nan 8.190 nan 0.000 0.453 324 R N -0.038 120.282 120.500 -0.300 0.000 2.075 324 R HA -0.116 4.225 4.340 0.001 0.000 0.232 324 R C 2.375 178.420 176.300 -0.424 0.000 1.126 324 R CA 1.223 56.873 56.100 -0.750 0.000 0.963 324 R CB -0.047 29.634 30.300 -1.031 0.000 0.858 324 R HN 0.244 nan 8.270 nan 0.000 0.435 325 K N -0.534 119.660 120.400 -0.343 0.000 2.137 325 K HA -0.021 4.300 4.320 0.001 0.000 0.202 325 K C 1.618 177.854 176.600 -0.607 0.000 1.052 325 K CA 1.216 57.197 56.287 -0.510 0.000 0.961 325 K CB 0.071 32.171 32.500 -0.667 0.000 0.741 325 K HN 0.209 nan 8.250 nan 0.000 0.452 326 F N 0.446 120.359 119.950 -0.063 0.000 2.717 326 F HA 0.197 4.725 4.527 0.001 0.000 0.297 326 F C 0.831 176.602 175.800 -0.048 0.000 1.113 326 F CA -0.010 57.973 58.000 -0.029 0.000 1.319 326 F CB 0.484 39.503 39.000 0.030 0.000 1.097 326 F HN -0.148 nan 8.300 nan 0.000 0.595 327 Q N 1.224 121.063 119.800 0.065 0.000 2.318 327 Q HA 0.166 4.507 4.340 0.001 0.000 0.371 327 Q C -1.878 174.131 176.000 0.015 0.000 0.896 327 Q CA -1.374 54.438 55.803 0.015 0.000 1.134 327 Q CB 0.618 29.334 28.738 -0.037 0.000 1.329 327 Q HN 0.090 nan 8.270 nan 0.000 0.413 328 P HA -0.222 nan 4.420 nan 0.000 0.219 328 P C 0.586 177.925 177.300 0.064 0.000 1.146 328 P CA 1.367 64.468 63.100 0.001 0.000 0.808 328 P CB 0.224 31.894 31.700 -0.050 0.000 0.779 329 D N 0.515 120.939 120.400 0.040 0.000 2.218 329 D HA -0.173 4.468 4.640 0.001 0.000 0.204 329 D C 1.566 177.909 176.300 0.070 0.000 0.976 329 D CA 1.057 55.083 54.000 0.043 0.000 0.853 329 D CB -0.682 40.127 40.800 0.015 0.000 0.939 329 D HN 0.294 nan 8.370 nan 0.000 0.481 330 R N -1.605 118.948 120.500 0.089 0.000 2.437 330 R HA 0.114 4.455 4.340 0.001 0.000 0.257 330 R C 1.540 177.978 176.300 0.231 0.000 0.927 330 R CA -0.414 55.756 56.100 0.117 0.000 1.078 330 R CB -0.194 30.136 30.300 0.050 0.000 1.161 330 R HN 0.034 nan 8.270 nan 0.000 0.529 331 Y N 2.515 122.879 120.300 0.107 0.000 2.030 331 Y HA -0.313 4.238 4.550 0.001 0.000 0.274 331 Y C 2.033 178.087 175.900 0.257 0.000 1.153 331 Y CA 1.928 60.147 58.100 0.198 0.000 1.115 331 Y CB -0.189 38.345 38.460 0.124 0.000 0.969 331 Y HN -0.015 nan 8.280 nan 0.000 0.488 332 Q N -0.548 119.292 119.800 0.067 0.000 2.096 332 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 332 Q C 2.291 178.279 176.000 -0.020 0.000 0.982 332 Q CA 1.904 57.668 55.803 -0.065 0.000 0.850 332 Q CB -0.454 28.290 28.738 0.009 0.000 0.901 332 Q HN 0.508 nan 8.270 nan 0.000 0.422 333 L N -0.479 120.782 121.223 0.064 0.000 2.046 333 L HA -0.179 4.162 4.340 0.001 0.000 0.208 333 L C 1.965 178.896 176.870 0.103 0.000 1.077 333 L CA 1.684 56.566 54.840 0.071 0.000 0.747 333 L CB -0.410 41.705 42.059 0.094 0.000 0.896 333 L HN 0.396 nan 8.230 nan 0.000 0.432 334 W N 0.556 121.839 121.300 -0.028 0.000 2.355 334 W HA -0.218 4.442 4.660 0.001 0.000 0.309 334 W C 2.429 178.910 176.519 -0.064 0.000 1.206 334 W CA 1.800 59.138 57.345 -0.013 0.000 1.284 334 W CB -0.131 29.351 29.460 0.037 0.000 1.145 334 W HN -0.055 nan 8.180 nan 0.000 0.502 335 K N -0.094 120.139 120.400 -0.278 0.000 2.211 335 K HA -0.175 4.146 4.320 0.001 0.000 0.203 335 K C 2.006 178.404 176.600 -0.338 0.000 1.050 335 K CA 1.463 57.448 56.287 -0.504 0.000 0.945 335 K CB -0.249 31.990 32.500 -0.436 0.000 0.732 335 K HN 0.277 nan 8.250 nan 0.000 0.451 336 Q N -0.849 118.827 119.800 -0.206 0.000 2.472 336 Q HA 0.014 4.355 4.340 0.001 0.000 0.208 336 Q C 0.699 176.616 176.000 -0.139 0.000 0.958 336 Q CA 0.542 56.261 55.803 -0.141 0.000 0.932 336 Q CB 0.552 29.243 28.738 -0.078 0.000 1.007 336 Q HN 0.509 nan 8.270 nan 0.000 0.508 337 G N 1.269 109.956 108.800 -0.188 0.000 2.148 337 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 337 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 337 G C 0.555 175.418 174.900 -0.062 0.000 0.981 337 G CA 0.561 45.571 45.100 -0.151 0.000 0.670 337 G HN 0.325 nan 8.290 nan 0.000 0.528 338 K N -0.195 120.192 120.400 -0.022 0.000 2.373 338 K HA 0.115 4.436 4.320 0.001 0.000 0.202 338 K C 0.156 176.800 176.600 0.073 0.000 1.025 338 K CA -0.162 56.135 56.287 0.016 0.000 1.115 338 K CB 0.579 33.083 32.500 0.007 0.000 0.858 338 K HN 0.217 nan 8.250 nan 0.000 0.525 339 D N 2.241 122.725 120.400 0.139 0.000 2.551 339 D HA 0.061 4.701 4.640 0.001 0.000 0.223 339 D C -0.567 175.902 176.300 0.282 0.000 1.144 339 D CA -0.137 54.011 54.000 0.246 0.000 1.025 339 D CB 0.030 41.066 40.800 0.392 0.000 1.085 339 D HN -0.026 nan 8.370 nan 0.000 0.506 340 I N 4.108 124.786 120.570 0.179 0.000 2.385 340 I HA 0.328 4.499 4.170 0.001 0.000 0.294 340 I C -0.051 176.171 176.117 0.175 0.000 0.988 340 I CA -0.759 60.587 61.300 0.076 0.000 1.265 340 I CB 0.368 38.374 38.000 0.011 0.000 1.388 340 I HN 0.243 nan 8.210 nan 0.000 0.480 341 Y N 2.066 122.341 120.300 -0.042 0.000 2.702 341 Y HA 0.612 5.163 4.550 0.001 0.000 0.336 341 Y C -0.722 175.120 175.900 -0.097 0.000 1.203 341 Y CA -1.373 56.686 58.100 -0.068 0.000 1.072 341 Y CB 0.892 39.303 38.460 -0.082 0.000 1.327 341 Y HN 0.529 nan 8.280 nan 0.000 0.456 342 T N 0.345 114.918 114.554 0.031 0.000 2.856 342 T HA 0.736 5.086 4.350 0.001 0.000 0.283 342 T C -0.611 174.073 174.700 -0.027 0.000 1.008 342 T CA -0.706 61.354 62.100 -0.067 0.000 0.997 342 T CB 1.363 70.192 68.868 -0.066 0.000 0.992 342 T HN 0.741 nan 8.240 nan 0.000 0.454 343 I N 2.501 122.966 120.570 -0.175 0.000 2.441 343 I HA 0.217 4.387 4.170 0.001 0.000 0.287 343 I C 0.143 176.004 176.117 -0.426 0.000 1.049 343 I CA -0.473 60.619 61.300 -0.345 0.000 1.381 343 I CB 0.811 38.400 38.000 -0.685 0.000 1.409 343 I HN 0.699 nan 8.210 nan 0.000 0.523 344 D N 5.718 125.950 120.400 -0.280 0.000 2.380 344 D HA 0.086 4.727 4.640 0.001 0.000 0.230 344 D C 0.956 177.182 176.300 -0.123 0.000 1.154 344 D CA -0.091 53.811 54.000 -0.164 0.000 0.859 344 D CB 0.495 41.256 40.800 -0.065 0.000 1.045 344 D HN 0.385 nan 8.370 nan 0.000 0.495 345 H N 2.008 121.132 119.070 0.091 0.000 2.556 345 H HA -0.025 4.532 4.556 0.001 0.000 0.268 345 H C 1.592 177.024 175.328 0.173 0.000 0.996 345 H CA 1.186 57.352 56.048 0.196 0.000 1.157 345 H CB 0.141 30.020 29.762 0.193 0.000 1.355 345 H HN 0.485 nan 8.280 nan 0.000 0.597 346 T N -2.368 112.297 114.554 0.186 0.000 3.037 346 T HA 0.132 4.483 4.350 0.001 0.000 0.252 346 T C 1.339 176.160 174.700 0.202 0.000 1.073 346 T CA 0.374 62.547 62.100 0.122 0.000 1.091 346 T CB 0.102 69.000 68.868 0.050 0.000 0.935 346 T HN 0.300 nan 8.240 nan 0.000 0.488 347 K N 0.000 120.498 120.400 0.164 0.000 2.780 347 K HA 0.000 4.321 4.320 0.001 0.000 0.191 347 K CA 0.000 56.351 56.287 0.107 0.000 0.838 347 K CB 0.000 32.520 32.500 0.034 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543