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 2b30_1_A DATA FIRST_RESID 17 DATA SEQUENCE KVEEALKGAD IKLLLIDFDG TLFVDKDIKV PSENIDAIKE AIEKGYMVSI DATA SEQUENCE CTGRSKVGIL SAFGEENLKK MNFYGMPGVY INGTIVYDQI GYTLLDETIE DATA SEQUENCE TDVYAELISY LVEKNLVNQT IFHRGESNYV TEDNKYADFL QKMYSENRSI DATA SEQUENCE IIRHNEMLKY RTMNKLMIVL DPSESKTVIG NLKQKFKNKL TIFTTYNGHA DATA SEQUENCE EVTKLGHDKY TGINYLLKHY NISNDQVLVV GDAENDIAML SNFKYSFAVA DATA SEQUENCE NATDSAKSHA KCVLPVSHRE GAVAYLLKKV FDLK 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.689 176.600 0.148 0.000 0.988 17 K CA 0.000 56.348 56.287 0.101 0.000 0.838 17 K CB 0.000 32.564 32.500 0.107 0.000 1.064 18 V N 3.893 123.907 119.914 0.168 0.000 2.283 18 V HA -0.216 3.918 4.120 0.024 0.000 0.243 18 V C 2.238 178.413 176.094 0.134 0.000 1.039 18 V CA 2.511 64.939 62.300 0.213 0.000 1.016 18 V CB -0.546 31.351 31.823 0.123 0.000 0.650 18 V HN 0.467 nan 8.190 nan 0.000 0.449 19 E N 0.137 120.364 120.200 0.044 0.000 2.204 19 E HA -0.210 4.154 4.350 0.024 0.000 0.194 19 E C 1.824 178.456 176.600 0.054 0.000 0.989 19 E CA 1.250 57.656 56.400 0.010 0.000 0.824 19 E CB -0.293 29.389 29.700 -0.029 0.000 0.756 19 E HN 0.666 nan 8.360 nan 0.000 0.477 20 E N 1.422 121.668 120.200 0.077 0.000 2.028 20 E HA -0.150 4.215 4.350 0.024 0.000 0.191 20 E C 2.243 178.915 176.600 0.121 0.000 0.988 20 E CA 1.135 57.584 56.400 0.082 0.000 0.799 20 E CB -0.215 29.527 29.700 0.070 0.000 0.755 20 E HN 0.403 nan 8.360 nan 0.000 0.447 21 A N 1.042 123.962 122.820 0.167 0.000 2.131 21 A HA -0.128 4.206 4.320 0.024 0.000 0.220 21 A C 2.024 179.814 177.584 0.343 0.000 1.158 21 A CA 1.023 53.191 52.037 0.219 0.000 0.665 21 A CB -0.420 18.724 19.000 0.240 0.000 0.795 21 A HN 0.140 nan 8.150 nan 0.000 0.460 22 L N -1.223 120.157 121.223 0.261 0.000 2.640 22 L HA 0.130 4.484 4.340 0.024 0.000 0.230 22 L C 0.872 177.770 176.870 0.047 0.000 1.123 22 L CA -0.275 54.646 54.840 0.136 0.000 0.900 22 L CB -0.025 42.040 42.059 0.010 0.000 1.146 22 L HN 0.263 nan 8.230 nan 0.000 0.484 23 K N 1.765 122.229 120.400 0.107 0.000 2.405 23 K HA 0.023 4.358 4.320 0.024 0.000 0.273 23 K C 1.099 177.740 176.600 0.067 0.000 1.116 23 K CA 0.991 57.320 56.287 0.070 0.000 1.155 23 K CB -0.141 32.448 32.500 0.149 0.000 0.858 23 K HN 0.276 nan 8.250 nan 0.000 0.477 24 G N 2.315 111.128 108.800 0.021 0.000 2.176 24 G HA2 -0.298 3.676 3.960 0.024 0.000 0.252 24 G HA3 -0.298 3.676 3.960 0.024 0.000 0.252 24 G C 0.079 174.982 174.900 0.005 0.000 1.024 24 G CA 0.087 45.201 45.100 0.023 0.000 0.755 24 G HN 0.925 nan 8.290 nan 0.000 0.507 25 A N -0.081 122.669 122.820 -0.116 0.000 2.409 25 A HA 0.559 4.894 4.320 0.024 0.000 0.267 25 A C 0.463 177.968 177.584 -0.132 0.000 1.127 25 A CA 0.499 52.362 52.037 -0.291 0.000 0.795 25 A CB 0.508 18.963 19.000 -0.909 0.000 1.061 25 A HN 0.450 nan 8.150 nan 0.000 0.502 26 D N 2.936 123.317 120.400 -0.031 0.000 2.943 26 D HA 0.306 4.960 4.640 0.024 0.000 0.249 26 D C -0.249 176.078 176.300 0.045 0.000 1.231 26 D CA -0.156 53.856 54.000 0.020 0.000 0.979 26 D CB -0.568 40.260 40.800 0.047 0.000 1.053 26 D HN 0.452 nan 8.370 nan 0.000 0.504 27 I N 1.652 122.243 120.570 0.036 0.000 2.556 27 I HA 0.055 4.239 4.170 0.024 0.000 0.284 27 I C 1.499 177.736 176.117 0.199 0.000 1.114 27 I CA 0.335 61.692 61.300 0.096 0.000 1.418 27 I CB 0.995 39.016 38.000 0.035 0.000 1.394 27 I HN 0.124 nan 8.210 nan 0.000 0.552 28 K N 5.618 126.111 120.400 0.154 0.000 2.440 28 K HA 0.403 4.737 4.320 0.024 0.000 0.207 28 K C -0.367 176.318 176.600 0.142 0.000 1.112 28 K CA -0.006 56.357 56.287 0.127 0.000 1.036 28 K CB 1.050 33.580 32.500 0.051 0.000 0.935 28 K HN 0.463 nan 8.250 nan 0.000 0.564 29 L N 2.234 123.529 121.223 0.120 0.000 2.439 29 L HA 0.462 4.816 4.340 0.024 0.000 0.270 29 L C -1.573 175.308 176.870 0.019 0.000 0.972 29 L CA -0.794 54.083 54.840 0.062 0.000 0.836 29 L CB 1.546 43.619 42.059 0.023 0.000 1.255 29 L HN -0.008 nan 8.230 nan 0.000 0.404 30 L N 6.075 127.300 121.223 0.003 0.000 2.265 30 L HA 0.471 4.825 4.340 0.024 0.000 0.289 30 L C -0.664 176.179 176.870 -0.045 0.000 1.033 30 L CA -0.465 54.341 54.840 -0.058 0.000 0.814 30 L CB 1.371 43.365 42.059 -0.109 0.000 1.203 30 L HN 0.472 nan 8.230 nan 0.000 0.423 31 L N 5.870 127.059 121.223 -0.056 0.000 2.295 31 L HA 0.543 4.897 4.340 0.024 0.000 0.281 31 L C -0.414 176.454 176.870 -0.004 0.000 1.018 31 L CA -0.224 54.595 54.840 -0.035 0.000 0.841 31 L CB 1.278 43.286 42.059 -0.085 0.000 1.218 31 L HN 0.538 nan 8.230 nan 0.000 0.424 32 I N 1.845 122.431 120.570 0.025 0.000 2.389 32 I HA 0.239 4.423 4.170 0.024 0.000 0.288 32 I C -0.155 176.020 176.117 0.096 0.000 0.999 32 I CA -0.650 60.679 61.300 0.050 0.000 1.129 32 I CB 2.063 40.094 38.000 0.052 0.000 1.288 32 I HN 0.473 nan 8.210 nan 0.000 0.444 33 D N 3.741 124.191 120.400 0.083 0.000 2.382 33 D HA 0.061 4.715 4.640 0.024 0.000 0.240 33 D C 0.230 176.632 176.300 0.169 0.000 1.146 33 D CA 0.311 54.373 54.000 0.104 0.000 0.897 33 D CB 1.063 41.895 40.800 0.054 0.000 1.197 33 D HN 0.313 nan 8.370 nan 0.000 0.432 34 F N 1.320 121.287 119.950 0.028 0.000 2.152 34 F HA 0.166 4.707 4.527 0.024 0.000 0.274 34 F C 0.540 176.390 175.800 0.084 0.000 1.136 34 F CA 0.462 58.485 58.000 0.038 0.000 1.117 34 F CB -0.385 38.607 39.000 -0.013 0.000 1.060 34 F HN 0.334 nan 8.300 nan 0.000 0.509 35 D N -0.178 120.319 120.400 0.162 0.000 2.389 35 D HA 0.387 5.042 4.640 0.024 0.000 0.247 35 D C 0.884 177.215 176.300 0.051 0.000 1.128 35 D CA 1.393 55.473 54.000 0.133 0.000 0.884 35 D CB 0.729 41.643 40.800 0.190 0.000 1.194 35 D HN 0.659 nan 8.370 nan 0.000 0.441 36 G N 1.294 110.119 108.800 0.041 0.000 2.234 36 G HA2 -0.340 3.635 3.960 0.024 0.000 0.260 36 G HA3 -0.340 3.635 3.960 0.024 0.000 0.260 36 G C 1.072 175.843 174.900 -0.215 0.000 0.987 36 G CA 0.858 45.820 45.100 -0.230 0.000 0.625 36 G HN 0.556 nan 8.290 nan 0.000 0.532 37 T N -0.833 113.703 114.554 -0.031 0.000 3.393 37 T HA 0.347 4.711 4.350 0.024 0.000 0.231 37 T C 1.887 176.592 174.700 0.008 0.000 0.983 37 T CA 0.994 63.091 62.100 -0.004 0.000 1.272 37 T CB -0.168 68.699 68.868 -0.001 0.000 1.214 37 T HN 0.239 nan 8.240 nan 0.000 0.368 38 L N -0.004 121.178 121.223 -0.068 0.000 2.168 38 L HA 0.504 4.858 4.340 0.024 0.000 0.203 38 L C 0.100 176.800 176.870 -0.284 0.000 1.078 38 L CA 0.905 55.658 54.840 -0.144 0.000 0.780 38 L CB 0.009 41.998 42.059 -0.117 0.000 0.939 38 L HN 0.280 nan 8.230 nan 0.000 0.451 39 F N -1.054 118.507 119.950 -0.648 0.000 2.415 39 F HA 0.358 4.897 4.527 0.020 0.000 0.348 39 F C 0.676 176.327 175.800 -0.248 0.000 1.119 39 F CA -0.508 57.111 58.000 -0.635 0.000 1.069 39 F CB 1.099 39.413 39.000 -1.143 0.000 1.124 39 F HN -0.241 nan 8.300 nan 0.000 0.472 40 V N 3.261 122.814 119.914 -0.601 0.000 2.391 40 V HA 0.080 4.214 4.120 0.024 0.000 0.237 40 V C -0.255 175.690 176.094 -0.249 0.000 1.046 40 V CA 1.386 63.452 62.300 -0.390 0.000 1.053 40 V CB -0.350 31.134 31.823 -0.564 0.000 0.704 40 V HN 0.892 nan 8.190 nan 0.000 0.475 41 D N -2.213 117.890 120.400 -0.496 0.000 2.851 41 D HA 0.126 4.780 4.640 0.024 0.000 0.339 41 D C 0.831 176.999 176.300 -0.221 0.000 1.347 41 D CA -0.146 53.747 54.000 -0.179 0.000 0.888 41 D CB 0.428 41.158 40.800 -0.118 0.000 1.431 41 D HN 0.145 nan 8.370 nan 0.000 0.509 42 K N -0.074 120.291 120.400 -0.059 0.000 2.052 42 K HA -0.284 4.050 4.320 0.024 0.000 0.215 42 K C 0.446 177.005 176.600 -0.069 0.000 1.053 42 K CA 2.249 58.523 56.287 -0.022 0.000 0.934 42 K CB -0.619 31.847 32.500 -0.058 0.000 0.717 42 K HN 0.437 nan 8.250 nan 0.000 0.450 43 D N 0.835 121.167 120.400 -0.113 0.000 2.144 43 D HA -0.007 4.647 4.640 0.024 0.000 0.207 43 D C 2.360 178.571 176.300 -0.148 0.000 0.970 43 D CA 1.078 55.017 54.000 -0.102 0.000 0.853 43 D CB -0.265 40.483 40.800 -0.087 0.000 1.007 43 D HN 0.311 nan 8.370 nan 0.000 0.469 44 I N 0.758 121.195 120.570 -0.221 0.000 2.315 44 I HA -0.200 3.985 4.170 0.024 0.000 0.248 44 I C 1.224 177.132 176.117 -0.348 0.000 1.117 44 I CA 0.754 61.899 61.300 -0.259 0.000 1.404 44 I CB -0.076 37.748 38.000 -0.292 0.000 1.071 44 I HN -0.011 nan 8.210 nan 0.000 0.419 45 K N -0.700 119.352 120.400 -0.581 0.000 1.692 45 K HA -0.257 4.077 4.320 0.024 0.000 0.132 45 K C 0.116 176.221 176.600 -0.824 0.000 1.028 45 K CA 1.620 57.377 56.287 -0.884 0.000 0.304 45 K CB -1.395 30.970 32.500 -0.226 0.000 0.686 45 K HN 0.027 nan 8.250 nan 0.000 0.815 46 V N 3.305 123.017 119.914 -0.337 0.000 2.328 46 V HA 0.237 4.371 4.120 0.024 0.000 0.278 46 V C -2.210 173.824 176.094 -0.101 0.000 1.021 46 V CA -1.526 60.656 62.300 -0.197 0.000 0.838 46 V CB 1.063 32.889 31.823 0.006 0.000 0.999 46 V HN 0.368 nan 8.190 nan 0.000 0.447 47 P HA -0.023 nan 4.420 nan 0.000 0.264 47 P C 1.144 178.426 177.300 -0.029 0.000 1.179 47 P CA 0.422 63.468 63.100 -0.091 0.000 0.763 47 P CB 0.547 32.184 31.700 -0.105 0.000 0.806 48 S N 1.909 117.596 115.700 -0.021 0.000 2.400 48 S HA -0.239 4.245 4.470 0.024 0.000 0.232 48 S C 1.305 175.908 174.600 0.005 0.000 1.025 48 S CA 1.443 59.644 58.200 0.002 0.000 0.993 48 S CB -0.815 62.383 63.200 -0.004 0.000 0.808 48 S HN 0.453 nan 8.310 nan 0.000 0.478 49 E N 2.310 122.507 120.200 -0.006 0.000 2.110 49 E HA -0.056 4.308 4.350 0.024 0.000 0.193 49 E C 1.934 178.541 176.600 0.011 0.000 0.988 49 E CA 1.218 57.619 56.400 0.002 0.000 0.804 49 E CB -0.384 29.313 29.700 -0.004 0.000 0.745 49 E HN 0.480 nan 8.360 nan 0.000 0.458 50 N N 0.308 119.013 118.700 0.008 0.000 2.142 50 N HA -0.099 4.655 4.740 0.024 0.000 0.186 50 N C 1.618 177.155 175.510 0.046 0.000 1.023 50 N CA 0.761 53.824 53.050 0.021 0.000 0.852 50 N CB -0.183 38.316 38.487 0.020 0.000 0.998 50 N HN 0.104 nan 8.380 nan 0.000 0.424 51 I N 1.663 122.269 120.570 0.059 0.000 2.208 51 I HA -0.227 3.957 4.170 0.024 0.000 0.245 51 I C 1.691 177.816 176.117 0.014 0.000 1.097 51 I CA 1.327 62.657 61.300 0.050 0.000 1.363 51 I CB -0.353 37.683 38.000 0.060 0.000 1.051 51 I HN 0.095 nan 8.210 nan 0.000 0.413 52 D N 0.405 120.815 120.400 0.018 0.000 2.144 52 D HA -0.137 4.517 4.640 0.024 0.000 0.199 52 D C 2.282 178.603 176.300 0.036 0.000 0.984 52 D CA 1.508 55.516 54.000 0.014 0.000 0.834 52 D CB -0.167 40.642 40.800 0.014 0.000 0.955 52 D HN 0.375 nan 8.370 nan 0.000 0.465 53 A N 1.159 124.014 122.820 0.059 0.000 1.877 53 A HA -0.159 4.175 4.320 0.024 0.000 0.216 53 A C 2.378 180.039 177.584 0.127 0.000 1.186 53 A CA 0.993 53.107 52.037 0.127 0.000 0.620 53 A CB -0.761 18.267 19.000 0.047 0.000 0.822 53 A HN 0.162 nan 8.150 nan 0.000 0.443 54 I N -0.604 119.980 120.570 0.023 0.000 2.226 54 I HA -0.268 3.917 4.170 0.024 0.000 0.245 54 I C 2.531 178.626 176.117 -0.037 0.000 1.100 54 I CA 1.815 63.085 61.300 -0.049 0.000 1.374 54 I CB -0.280 37.630 38.000 -0.150 0.000 1.057 54 I HN 0.389 nan 8.210 nan 0.000 0.413 55 K N 1.078 121.460 120.400 -0.030 0.000 2.044 55 K HA -0.301 4.033 4.320 0.024 0.000 0.210 55 K C 2.122 178.703 176.600 -0.031 0.000 1.049 55 K CA 2.154 58.423 56.287 -0.030 0.000 0.927 55 K CB -0.132 32.352 32.500 -0.027 0.000 0.713 55 K HN 0.296 nan 8.250 nan 0.000 0.443 56 E N -0.566 119.609 120.200 -0.042 0.000 2.107 56 E HA -0.143 4.221 4.350 0.024 0.000 0.191 56 E C 1.793 178.293 176.600 -0.167 0.000 0.982 56 E CA 0.799 57.102 56.400 -0.161 0.000 0.809 56 E CB -0.082 29.442 29.700 -0.293 0.000 0.756 56 E HN 0.447 nan 8.360 nan 0.000 0.459 57 A N 1.003 123.859 122.820 0.060 0.000 1.908 57 A HA -0.189 4.146 4.320 0.024 0.000 0.218 57 A C 2.103 179.828 177.584 0.234 0.000 1.181 57 A CA 1.337 53.550 52.037 0.293 0.000 0.627 57 A CB -0.593 18.568 19.000 0.269 0.000 0.818 57 A HN 0.313 nan 8.150 nan 0.000 0.445 58 I N -0.616 120.009 120.570 0.092 0.000 2.315 58 I HA -0.227 3.957 4.170 0.024 0.000 0.248 58 I C 2.430 178.567 176.117 0.034 0.000 1.117 58 I CA 1.468 62.809 61.300 0.069 0.000 1.404 58 I CB -0.369 37.664 38.000 0.055 0.000 1.071 58 I HN 0.409 nan 8.210 nan 0.000 0.419 59 E N 0.741 120.939 120.200 -0.003 0.000 2.106 59 E HA -0.157 4.207 4.350 0.024 0.000 0.192 59 E C 1.867 178.432 176.600 -0.059 0.000 0.984 59 E CA 0.744 57.122 56.400 -0.036 0.000 0.806 59 E CB 0.054 29.717 29.700 -0.061 0.000 0.750 59 E HN 0.316 nan 8.360 nan 0.000 0.458 60 K N -0.522 119.841 120.400 -0.062 0.000 2.432 60 K HA 0.009 4.343 4.320 0.024 0.000 0.196 60 K C 1.124 177.620 176.600 -0.174 0.000 1.038 60 K CA 0.871 57.106 56.287 -0.087 0.000 0.986 60 K CB 0.772 33.258 32.500 -0.023 0.000 0.782 60 K HN 0.311 nan 8.250 nan 0.000 0.485 61 G N 0.802 109.531 108.800 -0.118 0.000 2.154 61 G HA2 -0.221 3.753 3.960 0.024 0.000 0.186 61 G HA3 -0.221 3.753 3.960 0.024 0.000 0.186 61 G C -0.396 174.376 174.900 -0.214 0.000 1.000 61 G CA -0.512 44.483 45.100 -0.175 0.000 0.664 61 G HN 0.187 nan 8.290 nan 0.000 0.513 62 Y N 0.237 120.544 120.300 0.011 0.000 2.319 62 Y HA 0.591 5.154 4.550 0.022 0.000 0.328 62 Y C 1.034 176.931 175.900 -0.006 0.000 1.133 62 Y CA -0.344 57.765 58.100 0.015 0.000 1.265 62 Y CB 0.967 39.459 38.460 0.054 0.000 1.218 62 Y HN 0.270 nan 8.280 nan 0.000 0.508 63 M N 3.734 123.401 119.600 0.111 0.000 2.185 63 M HA 0.475 4.969 4.480 0.024 0.000 0.357 63 M C -1.599 174.743 176.300 0.070 0.000 1.260 63 M CA -0.191 55.137 55.300 0.047 0.000 1.124 63 M CB 0.295 32.860 32.600 -0.058 0.000 1.600 63 M HN 0.434 nan 8.290 nan 0.000 0.467 64 V N 4.063 124.020 119.914 0.072 0.000 2.540 64 V HA 0.582 4.716 4.120 0.024 0.000 0.302 64 V C -0.710 175.458 176.094 0.124 0.000 1.035 64 V CA -0.540 61.758 62.300 -0.002 0.000 0.873 64 V CB 1.909 33.592 31.823 -0.233 0.000 0.992 64 V HN 0.871 nan 8.190 nan 0.000 0.428 65 S N 5.525 121.281 115.700 0.095 0.000 2.672 65 S HA 0.657 5.141 4.470 0.024 0.000 0.291 65 S C -0.885 173.782 174.600 0.112 0.000 1.145 65 S CA -0.524 57.774 58.200 0.164 0.000 1.013 65 S CB 0.897 64.158 63.200 0.101 0.000 1.017 65 S HN 0.543 nan 8.310 nan 0.000 0.487 66 I N 4.041 124.721 120.570 0.183 0.000 2.395 66 I HA 0.315 4.499 4.170 0.024 0.000 0.289 66 I C -0.357 175.736 176.117 -0.041 0.000 1.023 66 I CA -0.436 60.953 61.300 0.147 0.000 1.350 66 I CB 0.872 39.073 38.000 0.336 0.000 1.409 66 I HN 0.607 nan 8.210 nan 0.000 0.507 67 C N 4.777 124.076 119.300 -0.002 0.000 2.293 67 C HA 0.690 5.164 4.460 0.024 0.000 0.323 67 C C 0.387 175.377 174.990 -0.001 0.000 1.240 67 C CA -0.403 58.585 59.018 -0.050 0.000 1.497 67 C CB 0.408 28.148 27.740 0.001 0.000 2.171 67 C HN 0.808 nan 8.230 nan 0.000 0.465 68 T N 0.677 115.217 114.554 -0.023 0.000 2.821 68 T HA 0.548 4.913 4.350 0.024 0.000 0.306 68 T C 0.992 175.697 174.700 0.008 0.000 1.313 68 T CA 0.411 62.526 62.100 0.025 0.000 1.012 68 T CB 1.377 70.290 68.868 0.075 0.000 1.298 68 T HN 0.689 nan 8.240 nan 0.000 0.502 69 G N 1.101 109.891 108.800 -0.017 0.000 2.534 69 G HA2 0.097 4.071 3.960 0.024 0.000 0.217 69 G HA3 0.097 4.071 3.960 0.024 0.000 0.217 69 G C 0.679 175.519 174.900 -0.100 0.000 1.128 69 G CA 0.266 45.336 45.100 -0.049 0.000 0.784 69 G HN 0.625 nan 8.290 nan 0.000 0.542 70 R N 0.412 120.861 120.500 -0.085 0.000 2.649 70 R HA 0.436 4.790 4.340 0.024 0.000 0.270 70 R C 0.809 177.064 176.300 -0.075 0.000 1.105 70 R CA 0.043 56.057 56.100 -0.143 0.000 1.193 70 R CB 0.643 30.825 30.300 -0.196 0.000 1.120 70 R HN 0.270 nan 8.270 nan 0.000 0.561 71 S N -0.267 115.341 115.700 -0.153 0.000 2.669 71 S HA 0.121 4.605 4.470 0.024 0.000 0.270 71 S C 0.984 175.332 174.600 -0.421 0.000 1.225 71 S CA -0.707 57.378 58.200 -0.192 0.000 0.991 71 S CB 1.507 64.629 63.200 -0.130 0.000 0.987 71 S HN 0.706 nan 8.310 nan 0.000 0.552 72 K N -0.010 119.941 120.400 -0.748 0.000 1.985 72 K HA -0.130 4.204 4.320 0.024 0.000 0.210 72 K C 2.032 178.380 176.600 -0.420 0.000 1.047 72 K CA 2.013 57.721 56.287 -0.965 0.000 0.932 72 K CB -0.915 31.092 32.500 -0.823 0.000 0.716 72 K HN 0.666 nan 8.250 nan 0.000 0.439 73 V N -1.090 118.655 119.914 -0.281 0.000 2.469 73 V HA -0.087 4.047 4.120 0.024 0.000 0.251 73 V C 2.151 178.162 176.094 -0.139 0.000 1.064 73 V CA 2.035 64.235 62.300 -0.165 0.000 1.066 73 V CB -1.511 30.238 31.823 -0.124 0.000 0.667 73 V HN 0.433 nan 8.190 nan 0.000 0.461 74 G N 0.097 108.794 108.800 -0.172 0.000 2.418 74 G HA2 -0.183 3.791 3.960 0.024 0.000 0.217 74 G HA3 -0.183 3.791 3.960 0.024 0.000 0.217 74 G C 1.596 176.354 174.900 -0.237 0.000 1.158 74 G CA 1.186 46.187 45.100 -0.164 0.000 0.771 74 G HN 0.534 nan 8.290 nan 0.000 0.545 75 I N 0.284 120.652 120.570 -0.337 0.000 2.353 75 I HA -0.018 4.166 4.170 0.024 0.000 0.248 75 I C 2.560 178.604 176.117 -0.122 0.000 1.119 75 I CA 0.456 61.440 61.300 -0.528 0.000 1.417 75 I CB 0.018 37.689 38.000 -0.549 0.000 1.078 75 I HN 0.130 nan 8.210 nan 0.000 0.421 76 L N -0.472 120.759 121.223 0.014 0.000 2.141 76 L HA -0.165 4.190 4.340 0.024 0.000 0.209 76 L C 2.569 179.527 176.870 0.146 0.000 1.094 76 L CA 0.938 55.871 54.840 0.154 0.000 0.763 76 L CB -0.612 41.476 42.059 0.049 0.000 0.908 76 L HN 0.197 nan 8.230 nan 0.000 0.437 77 S N 0.474 116.208 115.700 0.058 0.000 2.338 77 S HA -0.145 4.339 4.470 0.024 0.000 0.218 77 S C 2.256 176.936 174.600 0.133 0.000 1.032 77 S CA 1.241 59.485 58.200 0.074 0.000 0.999 77 S CB -0.331 62.886 63.200 0.028 0.000 0.905 77 S HN 0.485 nan 8.310 nan 0.000 0.439 78 A N 0.831 123.717 122.820 0.111 0.000 1.978 78 A HA -0.075 4.259 4.320 0.024 0.000 0.220 78 A C 1.866 179.647 177.584 0.329 0.000 1.170 78 A CA 1.382 53.555 52.037 0.226 0.000 0.636 78 A CB -0.820 18.277 19.000 0.161 0.000 0.810 78 A HN 0.417 nan 8.150 nan 0.000 0.448 79 F N -0.352 119.772 119.950 0.290 0.000 2.113 79 F HA 0.284 4.826 4.527 0.025 0.000 0.297 79 F C 1.697 177.591 175.800 0.158 0.000 1.103 79 F CA 0.836 58.989 58.000 0.255 0.000 1.248 79 F CB -0.789 38.334 39.000 0.205 0.000 0.999 79 F HN 0.473 nan 8.300 nan 0.000 0.475 80 G N 0.277 109.270 108.800 0.321 0.000 2.879 80 G HA2 -0.221 3.753 3.960 0.024 0.000 0.686 80 G HA3 -0.221 3.753 3.960 0.024 0.000 0.686 80 G C 0.562 175.550 174.900 0.147 0.000 1.115 80 G CA 0.004 45.220 45.100 0.193 0.000 0.770 80 G HN 0.278 nan 8.290 nan 0.000 0.601 81 E N 0.347 120.611 120.200 0.107 0.000 2.147 81 E HA -0.249 4.116 4.350 0.024 0.000 0.199 81 E C 2.000 178.640 176.600 0.067 0.000 1.005 81 E CA 1.978 58.431 56.400 0.088 0.000 0.810 81 E CB 0.080 29.828 29.700 0.079 0.000 0.736 81 E HN 0.749 nan 8.360 nan 0.000 0.460 82 E N -0.094 120.144 120.200 0.064 0.000 2.047 82 E HA -0.181 4.183 4.350 0.024 0.000 0.191 82 E C 1.907 178.522 176.600 0.024 0.000 0.987 82 E CA 1.115 57.542 56.400 0.046 0.000 0.799 82 E CB 0.055 29.783 29.700 0.047 0.000 0.752 82 E HN 0.167 nan 8.360 nan 0.000 0.449 83 N N 0.640 119.363 118.700 0.038 0.000 2.166 83 N HA -0.150 4.604 4.740 0.024 0.000 0.186 83 N C 1.931 177.365 175.510 -0.126 0.000 1.019 83 N CA 0.921 53.973 53.050 0.003 0.000 0.856 83 N CB -0.242 38.308 38.487 0.106 0.000 0.993 83 N HN 0.247 nan 8.380 nan 0.000 0.426 84 L N 0.672 121.792 121.223 -0.172 0.000 2.046 84 L HA -0.131 4.223 4.340 0.024 0.000 0.208 84 L C 2.249 178.881 176.870 -0.398 0.000 1.077 84 L CA 1.060 55.654 54.840 -0.409 0.000 0.747 84 L CB -0.354 41.480 42.059 -0.375 0.000 0.896 84 L HN 0.100 nan 8.230 nan 0.000 0.432 85 K N 0.583 120.915 120.400 -0.113 0.000 2.025 85 K HA -0.196 4.138 4.320 0.024 0.000 0.207 85 K C 2.085 178.672 176.600 -0.023 0.000 1.049 85 K CA 1.232 57.525 56.287 0.010 0.000 0.933 85 K CB -0.211 32.326 32.500 0.060 0.000 0.714 85 K HN 0.222 nan 8.250 nan 0.000 0.438 86 K N 0.674 121.051 120.400 -0.038 0.000 2.063 86 K HA -0.079 4.255 4.320 0.024 0.000 0.208 86 K C 2.155 178.727 176.600 -0.047 0.000 1.048 86 K CA 1.404 57.674 56.287 -0.028 0.000 0.928 86 K CB 0.021 32.509 32.500 -0.019 0.000 0.713 86 K HN 0.046 nan 8.250 nan 0.000 0.442 87 M N -0.133 119.410 119.600 -0.095 0.000 2.349 87 M HA -0.053 4.441 4.480 0.024 0.000 0.266 87 M C 0.423 176.691 176.300 -0.054 0.000 1.076 87 M CA 0.472 55.718 55.300 -0.091 0.000 1.126 87 M CB -0.067 32.443 32.600 -0.150 0.000 1.392 87 M HN 0.189 nan 8.290 nan 0.000 0.440 88 N N 0.576 119.220 118.700 -0.093 0.000 2.756 88 N HA -0.209 4.545 4.740 0.024 0.000 0.248 88 N C -1.560 173.947 175.510 -0.005 0.000 1.062 88 N CA 0.414 53.459 53.050 -0.008 0.000 0.696 88 N CB -1.167 37.375 38.487 0.092 0.000 0.946 88 N HN 0.325 nan 8.380 nan 0.000 0.548 89 F N 0.827 120.423 119.950 -0.589 0.000 2.574 89 F HA 0.543 5.091 4.527 0.035 0.000 0.313 89 F C -0.959 174.363 175.800 -0.797 0.000 1.130 89 F CA -0.670 57.060 58.000 -0.450 0.000 0.936 89 F CB 1.084 39.895 39.000 -0.316 0.000 1.219 89 F HN 0.077 nan 8.300 nan 0.000 0.445 90 Y N 3.653 123.502 120.300 -0.751 0.000 2.712 90 Y HA 0.376 4.912 4.550 -0.023 0.000 0.250 90 Y C 1.034 176.581 175.900 -0.589 0.000 1.101 90 Y CA -0.371 57.434 58.100 -0.492 0.000 1.118 90 Y CB 1.192 39.490 38.460 -0.271 0.000 1.203 90 Y HN 0.894 nan 8.280 nan 0.000 0.587 91 G N 0.968 109.167 108.800 -1.001 0.000 2.143 91 G HA2 -0.298 3.676 3.960 0.024 0.000 0.248 91 G HA3 -0.298 3.676 3.960 0.024 0.000 0.248 91 G C -0.190 174.641 174.900 -0.115 0.000 0.991 91 G CA 0.205 45.085 45.100 -0.366 0.000 0.689 91 G HN 0.329 nan 8.290 nan 0.000 0.522 92 M N 1.179 120.587 119.600 -0.319 0.000 2.204 92 M HA 0.378 4.872 4.480 0.024 0.000 0.293 92 M C -2.404 173.963 176.300 0.110 0.000 0.994 92 M CA -1.974 53.333 55.300 0.012 0.000 0.925 92 M CB 2.783 35.380 32.600 -0.005 0.000 1.577 92 M HN -0.027 nan 8.290 nan 0.000 0.439 93 P HA 0.551 nan 4.420 nan 0.000 0.274 93 P C -0.412 177.041 177.300 0.256 0.000 1.256 93 P CA -0.114 63.142 63.100 0.259 0.000 0.795 93 P CB 1.088 32.944 31.700 0.260 0.000 1.038 94 G N -1.428 107.489 108.800 0.195 0.000 2.702 94 G HA2 0.457 4.431 3.960 0.024 0.000 0.296 94 G HA3 0.457 4.431 3.960 0.024 0.000 0.296 94 G C -1.965 172.704 174.900 -0.385 0.000 1.463 94 G CA -0.432 44.585 45.100 -0.138 0.000 0.890 94 G HN 0.311 nan 8.290 nan 0.000 0.534 95 V N 1.909 121.456 119.914 -0.612 0.000 2.334 95 V HA 0.570 4.704 4.120 0.024 0.000 0.281 95 V C -1.006 174.738 176.094 -0.582 0.000 1.016 95 V CA -0.589 61.462 62.300 -0.415 0.000 0.832 95 V CB 0.274 32.001 31.823 -0.161 0.000 0.999 95 V HN 0.619 nan 8.190 nan 0.000 0.439 96 Y N 2.663 122.937 120.300 -0.044 0.000 2.562 96 Y HA 0.643 5.210 4.550 0.027 0.000 0.343 96 Y C 0.875 176.720 175.900 -0.091 0.000 1.025 96 Y CA -1.669 56.396 58.100 -0.058 0.000 1.082 96 Y CB 1.416 39.851 38.460 -0.042 0.000 1.264 96 Y HN 0.445 nan 8.280 nan 0.000 0.478 97 I N 1.652 122.265 120.570 0.073 0.000 6.833 97 I HA -0.436 3.748 4.170 0.024 0.000 0.126 97 I C -0.248 175.865 176.117 -0.005 0.000 1.810 97 I CA 0.359 61.643 61.300 -0.026 0.000 2.119 97 I CB -1.193 36.770 38.000 -0.063 0.000 3.512 97 I HN 0.819 nan 8.210 nan 0.000 0.194 98 N N 1.289 120.000 118.700 0.019 0.000 2.721 98 N HA -0.223 4.532 4.740 0.024 0.000 0.249 98 N C 1.054 176.614 175.510 0.085 0.000 1.072 98 N CA 2.059 55.151 53.050 0.070 0.000 0.710 98 N CB -1.247 37.339 38.487 0.165 0.000 0.993 98 N HN 1.156 nan 8.380 nan 0.000 0.547 99 G N -2.746 106.067 108.800 0.022 0.000 2.175 99 G HA2 -0.336 3.638 3.960 0.024 0.000 0.244 99 G HA3 -0.336 3.638 3.960 0.024 0.000 0.244 99 G C 0.873 175.723 174.900 -0.084 0.000 0.982 99 G CA 1.321 46.429 45.100 0.013 0.000 0.641 99 G HN 0.880 nan 8.290 nan 0.000 0.527 100 T N -1.578 112.891 114.554 -0.142 0.000 3.081 100 T HA 0.576 4.940 4.350 0.024 0.000 0.255 100 T C 0.888 175.424 174.700 -0.274 0.000 1.113 100 T CA 0.781 62.706 62.100 -0.291 0.000 1.082 100 T CB 0.416 69.135 68.868 -0.248 0.000 0.939 100 T HN 0.518 nan 8.240 nan 0.000 0.506 101 I N 1.561 122.003 120.570 -0.213 0.000 2.466 101 I HA 0.549 4.733 4.170 0.024 0.000 0.289 101 I C -1.325 174.607 176.117 -0.308 0.000 1.026 101 I CA -1.296 59.833 61.300 -0.285 0.000 1.078 101 I CB 2.621 40.488 38.000 -0.221 0.000 1.249 101 I HN -0.121 nan 8.210 nan 0.000 0.429 102 V N 6.334 125.970 119.914 -0.463 0.000 2.623 102 V HA 0.438 4.572 4.120 0.024 0.000 0.304 102 V C -1.277 174.567 176.094 -0.416 0.000 1.054 102 V CA -0.754 61.337 62.300 -0.347 0.000 0.882 102 V CB 1.890 33.560 31.823 -0.255 0.000 1.002 102 V HN 0.404 nan 8.190 nan 0.000 0.424 103 Y N 2.576 122.921 120.300 0.075 0.000 2.393 103 Y HA 0.565 5.138 4.550 0.039 0.000 0.341 103 Y C 0.387 176.355 175.900 0.113 0.000 0.988 103 Y CA -1.382 56.770 58.100 0.086 0.000 1.078 103 Y CB 1.364 39.904 38.460 0.133 0.000 1.203 103 Y HN 0.835 nan 8.280 nan 0.000 0.453 104 D N 0.399 120.963 120.400 0.274 0.000 2.433 104 D HA 0.019 4.674 4.640 0.024 0.000 0.255 104 D C 1.009 177.501 176.300 0.320 0.000 1.226 104 D CA -0.430 53.738 54.000 0.281 0.000 1.015 104 D CB 0.573 41.427 40.800 0.090 0.000 1.091 104 D HN 0.675 nan 8.370 nan 0.000 0.527 105 Q N -1.076 118.961 119.800 0.395 0.000 2.181 105 Q HA -0.126 4.229 4.340 0.024 0.000 0.205 105 Q C 1.501 177.612 176.000 0.184 0.000 0.980 105 Q CA 1.245 57.204 55.803 0.260 0.000 0.862 105 Q CB -0.000 28.882 28.738 0.241 0.000 0.905 105 Q HN 0.504 nan 8.270 nan 0.000 0.429 106 I N -1.174 119.517 120.570 0.202 0.000 3.419 106 I HA 0.122 4.306 4.170 0.024 0.000 0.286 106 I C 1.396 177.573 176.117 0.101 0.000 1.268 106 I CA 1.240 62.621 61.300 0.135 0.000 1.414 106 I CB -0.271 37.817 38.000 0.147 0.000 1.074 106 I HN 0.436 nan 8.210 nan 0.000 0.457 107 G N 0.596 109.475 108.800 0.132 0.000 2.138 107 G HA2 -0.301 3.673 3.960 0.024 0.000 0.193 107 G HA3 -0.301 3.673 3.960 0.024 0.000 0.193 107 G C 0.138 175.147 174.900 0.181 0.000 0.998 107 G CA -0.259 44.882 45.100 0.067 0.000 0.668 107 G HN 0.342 nan 8.290 nan 0.000 0.516 108 Y N 2.006 122.375 120.300 0.115 0.000 2.359 108 Y HA 0.512 5.075 4.550 0.022 0.000 0.330 108 Y C 0.899 176.885 175.900 0.143 0.000 1.143 108 Y CA 0.580 58.738 58.100 0.097 0.000 1.318 108 Y CB 1.008 39.487 38.460 0.032 0.000 1.234 108 Y HN 0.084 nan 8.280 nan 0.000 0.522 109 T N 8.511 122.783 114.554 -0.471 0.000 2.775 109 T HA 0.135 4.499 4.350 0.024 0.000 0.287 109 T C 1.396 175.826 174.700 -0.450 0.000 0.909 109 T CA -0.008 61.855 62.100 -0.395 0.000 1.081 109 T CB -0.142 68.507 68.868 -0.366 0.000 0.891 109 T HN 0.711 nan 8.240 nan 0.000 0.544 110 L N 3.034 124.143 121.223 -0.190 0.000 2.240 110 L HA 0.266 4.620 4.340 0.024 0.000 0.211 110 L C 0.331 177.032 176.870 -0.281 0.000 1.106 110 L CA 0.603 55.395 54.840 -0.081 0.000 0.793 110 L CB 0.088 42.116 42.059 -0.052 0.000 0.927 110 L HN 0.404 nan 8.230 nan 0.000 0.446 111 L N -0.583 120.404 121.223 -0.394 0.000 2.641 111 L HA 0.378 4.732 4.340 0.024 0.000 0.261 111 L C -1.882 174.760 176.870 -0.379 0.000 0.926 111 L CA -0.221 54.353 54.840 -0.443 0.000 0.917 111 L CB 1.831 43.473 42.059 -0.695 0.000 1.361 111 L HN -0.232 nan 8.230 nan 0.000 0.417 112 D N 3.516 123.740 120.400 -0.294 0.000 2.363 112 D HA 0.267 4.922 4.640 0.024 0.000 0.258 112 D C -1.097 175.074 176.300 -0.215 0.000 1.259 112 D CA -0.189 53.663 54.000 -0.247 0.000 0.921 112 D CB 0.927 41.609 40.800 -0.197 0.000 1.201 112 D HN 0.368 nan 8.370 nan 0.000 0.524 113 E N 1.415 121.455 120.200 -0.267 0.000 2.200 113 E HA 0.304 4.669 4.350 0.024 0.000 0.283 113 E C 0.189 176.679 176.600 -0.183 0.000 1.015 113 E CA -0.283 55.966 56.400 -0.251 0.000 0.819 113 E CB 1.546 30.965 29.700 -0.468 0.000 1.081 113 E HN 0.460 nan 8.360 nan 0.000 0.397 114 T N -0.284 114.198 114.554 -0.119 0.000 2.925 114 T HA 0.587 4.952 4.350 0.024 0.000 0.285 114 T C 0.815 175.484 174.700 -0.053 0.000 1.021 114 T CA -0.815 61.228 62.100 -0.095 0.000 1.042 114 T CB 0.889 69.691 68.868 -0.110 0.000 1.037 114 T HN 0.269 nan 8.240 nan 0.000 0.481 115 I N 1.805 122.355 120.570 -0.033 0.000 2.815 115 I HA 0.041 4.226 4.170 0.024 0.000 0.291 115 I C 0.784 176.921 176.117 0.032 0.000 1.209 115 I CA -0.157 61.160 61.300 0.028 0.000 1.431 115 I CB 0.195 38.256 38.000 0.101 0.000 1.351 115 I HN 0.681 nan 8.210 nan 0.000 0.585 116 E N 2.904 123.140 120.200 0.061 0.000 2.414 116 E HA -0.047 4.317 4.350 0.024 0.000 0.263 116 E C 1.278 177.938 176.600 0.100 0.000 1.000 116 E CA 0.416 56.855 56.400 0.064 0.000 0.914 116 E CB 0.497 30.238 29.700 0.069 0.000 0.948 116 E HN 0.715 nan 8.360 nan 0.000 0.444 117 T N -0.424 114.178 114.554 0.081 0.000 2.867 117 T HA -0.206 4.158 4.350 0.024 0.000 0.268 117 T C 1.200 175.990 174.700 0.150 0.000 1.057 117 T CA 1.353 63.523 62.100 0.116 0.000 1.136 117 T CB -0.117 68.792 68.868 0.068 0.000 0.874 117 T HN 0.600 nan 8.240 nan 0.000 0.466 118 D N 1.365 121.832 120.400 0.113 0.000 2.123 118 D HA -0.088 4.566 4.640 0.024 0.000 0.200 118 D C 2.136 178.514 176.300 0.131 0.000 0.976 118 D CA 0.889 54.953 54.000 0.107 0.000 0.831 118 D CB -0.580 40.267 40.800 0.079 0.000 0.974 118 D HN 0.451 nan 8.370 nan 0.000 0.469 119 V N 0.369 120.366 119.914 0.138 0.000 2.427 119 V HA -0.236 3.898 4.120 0.024 0.000 0.248 119 V C 2.425 178.604 176.094 0.140 0.000 1.051 119 V CA 1.363 63.757 62.300 0.156 0.000 1.048 119 V CB -1.055 30.846 31.823 0.130 0.000 0.666 119 V HN 0.141 nan 8.190 nan 0.000 0.456 120 Y N 1.561 121.882 120.300 0.035 0.000 2.181 120 Y HA -0.190 4.375 4.550 0.024 0.000 0.288 120 Y C 2.429 178.364 175.900 0.058 0.000 1.146 120 Y CA 1.454 59.568 58.100 0.022 0.000 1.164 120 Y CB -0.550 37.930 38.460 0.034 0.000 0.982 120 Y HN 0.143 nan 8.280 nan 0.000 0.515 121 A N 0.142 123.043 122.820 0.134 0.000 1.883 121 A HA -0.292 4.042 4.320 0.024 0.000 0.217 121 A C 2.226 179.833 177.584 0.039 0.000 1.186 121 A CA 2.091 54.167 52.037 0.065 0.000 0.624 121 A CB -0.977 18.090 19.000 0.113 0.000 0.822 121 A HN 0.658 nan 8.150 nan 0.000 0.444 122 E N -0.793 119.473 120.200 0.110 0.000 2.077 122 E HA -0.185 4.179 4.350 0.024 0.000 0.193 122 E C 1.904 178.666 176.600 0.270 0.000 0.989 122 E CA 1.208 57.734 56.400 0.209 0.000 0.800 122 E CB -0.190 29.687 29.700 0.294 0.000 0.746 122 E HN 0.456 nan 8.360 nan 0.000 0.452 123 L N 0.967 122.220 121.223 0.049 0.000 2.017 123 L HA -0.188 4.166 4.340 0.024 0.000 0.208 123 L C 2.071 178.893 176.870 -0.080 0.000 1.073 123 L CA 1.517 56.213 54.840 -0.240 0.000 0.745 123 L CB -0.398 41.331 42.059 -0.551 0.000 0.894 123 L HN 0.235 nan 8.230 nan 0.000 0.432 124 I N -1.091 119.353 120.570 -0.210 0.000 2.286 124 I HA -0.217 3.967 4.170 0.024 0.000 0.248 124 I C 2.679 178.815 176.117 0.032 0.000 1.115 124 I CA 1.393 62.620 61.300 -0.122 0.000 1.392 124 I CB -1.652 36.204 38.000 -0.240 0.000 1.065 124 I HN 0.313 nan 8.210 nan 0.000 0.418 125 S N -0.074 115.667 115.700 0.068 0.000 2.368 125 S HA -0.234 4.250 4.470 0.024 0.000 0.225 125 S C 2.164 176.856 174.600 0.152 0.000 1.030 125 S CA 1.143 59.406 58.200 0.104 0.000 0.999 125 S CB -0.420 62.845 63.200 0.107 0.000 0.844 125 S HN 0.500 nan 8.310 nan 0.000 0.459 126 Y N 1.631 122.005 120.300 0.124 0.000 2.224 126 Y HA -0.015 4.549 4.550 0.023 0.000 0.289 126 Y C 1.817 177.783 175.900 0.110 0.000 1.146 126 Y CA 1.468 59.663 58.100 0.157 0.000 1.182 126 Y CB -0.186 38.491 38.460 0.363 0.000 0.983 126 Y HN 0.214 nan 8.280 nan 0.000 0.524 127 L N -1.307 120.039 121.223 0.205 0.000 2.109 127 L HA -0.179 4.176 4.340 0.024 0.000 0.207 127 L C 2.281 179.180 176.870 0.049 0.000 1.086 127 L CA 0.771 55.678 54.840 0.111 0.000 0.760 127 L CB -0.604 41.531 42.059 0.127 0.000 0.910 127 L HN 0.123 nan 8.230 nan 0.000 0.437 128 V N -0.065 119.890 119.914 0.069 0.000 2.270 128 V HA -0.301 3.833 4.120 0.024 0.000 0.245 128 V C 2.456 178.548 176.094 -0.004 0.000 1.043 128 V CA 1.995 64.339 62.300 0.073 0.000 1.014 128 V CB -0.462 31.421 31.823 0.099 0.000 0.645 128 V HN 0.483 nan 8.190 nan 0.000 0.447 129 E N 0.168 120.341 120.200 -0.045 0.000 2.097 129 E HA -0.259 4.105 4.350 0.024 0.000 0.196 129 E C 1.637 178.151 176.600 -0.144 0.000 1.000 129 E CA 1.241 57.584 56.400 -0.095 0.000 0.804 129 E CB 0.035 29.664 29.700 -0.117 0.000 0.740 129 E HN 0.403 nan 8.360 nan 0.000 0.454 130 K N 0.745 121.010 120.400 -0.226 0.000 2.437 130 K HA 0.033 4.367 4.320 0.024 0.000 0.198 130 K C -0.128 176.426 176.600 -0.077 0.000 1.024 130 K CA -0.011 56.157 56.287 -0.198 0.000 1.148 130 K CB -0.152 32.143 32.500 -0.341 0.000 0.860 130 K HN 0.147 nan 8.250 nan 0.000 0.515 131 N N 1.060 119.738 118.700 -0.037 0.000 2.698 131 N HA -0.196 4.558 4.740 0.024 0.000 0.258 131 N C 0.147 175.678 175.510 0.036 0.000 0.978 131 N CA 0.297 53.353 53.050 0.010 0.000 0.777 131 N CB -1.031 37.455 38.487 -0.002 0.000 0.907 131 N HN 0.257 nan 8.380 nan 0.000 0.543 132 L N -1.228 120.025 121.223 0.051 0.000 2.664 132 L HA 0.147 4.501 4.340 0.024 0.000 0.233 132 L C 1.654 178.586 176.870 0.103 0.000 1.113 132 L CA -0.057 54.826 54.840 0.071 0.000 0.896 132 L CB 0.358 42.457 42.059 0.067 0.000 1.163 132 L HN 0.166 nan 8.230 nan 0.000 0.497 133 V N 0.334 120.339 119.914 0.152 0.000 2.392 133 V HA -0.261 3.873 4.120 0.024 0.000 0.249 133 V C 1.614 177.858 176.094 0.251 0.000 1.059 133 V CA 1.577 64.022 62.300 0.241 0.000 1.051 133 V CB -0.510 31.490 31.823 0.296 0.000 0.658 133 V HN 0.553 nan 8.190 nan 0.000 0.455 134 N N 1.012 119.829 118.700 0.196 0.000 2.501 134 N HA -0.039 4.716 4.740 0.024 0.000 0.195 134 N C 1.094 176.686 175.510 0.135 0.000 1.213 134 N CA 0.389 53.539 53.050 0.166 0.000 0.864 134 N CB 0.036 38.593 38.487 0.117 0.000 0.999 134 N HN 0.814 nan 8.380 nan 0.000 0.454 135 Q N -1.778 118.106 119.800 0.140 0.000 2.063 135 Q HA 0.238 4.592 4.340 0.024 0.000 0.245 135 Q C -0.766 175.262 176.000 0.046 0.000 0.828 135 Q CA -0.338 55.562 55.803 0.161 0.000 1.089 135 Q CB 0.009 28.875 28.738 0.214 0.000 1.232 135 Q HN -0.199 nan 8.270 nan 0.000 0.445 136 T N 1.929 116.500 114.554 0.027 0.000 2.792 136 T HA 0.533 4.897 4.350 0.024 0.000 0.280 136 T C -0.301 174.285 174.700 -0.189 0.000 0.990 136 T CA -0.399 61.601 62.100 -0.166 0.000 0.960 136 T CB 1.092 69.768 68.868 -0.319 0.000 0.939 136 T HN 0.217 nan 8.240 nan 0.000 0.439 137 I N 3.746 124.180 120.570 -0.226 0.000 2.304 137 I HA 0.344 4.528 4.170 0.024 0.000 0.291 137 I C -0.583 175.395 176.117 -0.232 0.000 1.018 137 I CA -0.555 60.664 61.300 -0.136 0.000 1.260 137 I CB 0.487 38.414 38.000 -0.122 0.000 1.390 137 I HN 0.531 nan 8.210 nan 0.000 0.475 138 F N 4.979 124.896 119.950 -0.055 0.000 2.405 138 F HA 0.346 4.886 4.527 0.022 0.000 0.355 138 F C 0.663 176.441 175.800 -0.036 0.000 1.121 138 F CA -0.363 57.672 58.000 0.058 0.000 1.112 138 F CB 0.466 39.570 39.000 0.173 0.000 1.126 138 F HN 0.405 nan 8.300 nan 0.000 0.481 139 H N 3.035 122.218 119.070 0.188 0.000 2.481 139 H HA 0.508 5.077 4.556 0.022 0.000 0.333 139 H C -0.653 174.719 175.328 0.073 0.000 1.066 139 H CA -0.843 55.250 56.048 0.076 0.000 1.209 139 H CB 2.060 31.819 29.762 -0.005 0.000 1.445 139 H HN 0.450 nan 8.280 nan 0.000 0.488 140 R N 1.709 122.308 120.500 0.166 0.000 2.502 140 R HA 0.365 4.719 4.340 0.024 0.000 0.298 140 R C 0.546 176.867 176.300 0.034 0.000 1.018 140 R CA 0.406 56.548 56.100 0.071 0.000 0.899 140 R CB 0.745 31.057 30.300 0.019 0.000 1.181 140 R HN 0.944 nan 8.270 nan 0.000 0.444 141 G N 3.298 112.098 108.800 0.001 0.000 2.602 141 G HA2 -0.327 3.647 3.960 0.024 0.000 0.310 141 G HA3 -0.327 3.647 3.960 0.024 0.000 0.310 141 G C 0.080 174.976 174.900 -0.007 0.000 1.183 141 G CA 0.452 45.546 45.100 -0.009 0.000 0.979 141 G HN 0.577 nan 8.290 nan 0.000 0.545 142 E N 1.407 121.594 120.200 -0.023 0.000 2.465 142 E HA 0.353 4.717 4.350 0.024 0.000 0.195 142 E C 0.455 177.003 176.600 -0.086 0.000 1.028 142 E CA 0.560 56.926 56.400 -0.056 0.000 0.899 142 E CB 0.637 30.295 29.700 -0.070 0.000 1.032 142 E HN 0.323 nan 8.360 nan 0.000 0.468 143 S N 1.439 117.073 115.700 -0.110 0.000 2.568 143 S HA 0.536 5.020 4.470 0.024 0.000 0.302 143 S C -0.153 174.178 174.600 -0.448 0.000 1.082 143 S CA -0.942 57.080 58.200 -0.297 0.000 1.009 143 S CB 1.406 64.416 63.200 -0.316 0.000 1.069 143 S HN 0.309 nan 8.310 nan 0.000 0.500 144 N N -0.328 117.938 118.700 -0.724 0.000 2.284 144 N HA 0.646 5.400 4.740 0.024 0.000 0.289 144 N C -2.061 172.939 175.510 -0.850 0.000 1.179 144 N CA -0.746 51.840 53.050 -0.773 0.000 0.774 144 N CB 0.762 38.808 38.487 -0.735 0.000 1.548 144 N HN 0.521 nan 8.380 nan 0.000 0.473 145 Y N -0.721 119.544 120.300 -0.060 0.000 2.524 145 Y HA 0.672 5.238 4.550 0.026 0.000 0.347 145 Y C -0.178 175.801 175.900 0.132 0.000 1.005 145 Y CA -1.196 56.925 58.100 0.035 0.000 1.025 145 Y CB 1.943 40.425 38.460 0.036 0.000 1.275 145 Y HN 0.596 nan 8.280 nan 0.000 0.460 146 V N -1.961 118.104 119.914 0.252 0.000 3.141 146 V HA 0.742 4.876 4.120 0.024 0.000 0.312 146 V C -0.469 175.722 176.094 0.162 0.000 1.157 146 V CA -0.868 61.574 62.300 0.238 0.000 1.041 146 V CB 1.726 33.652 31.823 0.172 0.000 1.071 146 V HN 0.754 nan 8.190 nan 0.000 0.441 147 T N 0.535 115.180 114.554 0.153 0.000 2.922 147 T HA 0.276 4.640 4.350 0.024 0.000 0.285 147 T C 1.215 175.971 174.700 0.094 0.000 1.005 147 T CA 0.518 62.677 62.100 0.100 0.000 1.061 147 T CB 1.183 70.125 68.868 0.125 0.000 1.007 147 T HN 1.096 nan 8.240 nan 0.000 0.502 148 E N 2.184 122.429 120.200 0.075 0.000 2.114 148 E HA -0.237 4.127 4.350 0.024 0.000 0.199 148 E C 0.556 177.188 176.600 0.053 0.000 1.008 148 E CA 1.746 58.181 56.400 0.058 0.000 0.810 148 E CB -0.108 29.620 29.700 0.047 0.000 0.739 148 E HN 0.614 nan 8.360 nan 0.000 0.456 149 D N 1.145 121.583 120.400 0.062 0.000 2.352 149 D HA 0.016 4.670 4.640 0.024 0.000 0.236 149 D C -0.123 176.201 176.300 0.040 0.000 1.148 149 D CA 0.045 54.070 54.000 0.043 0.000 0.844 149 D CB -0.229 40.594 40.800 0.039 0.000 0.933 149 D HN 0.117 nan 8.370 nan 0.000 0.507 150 N N 1.509 120.242 118.700 0.056 0.000 2.422 150 N HA 0.020 4.774 4.740 0.024 0.000 0.264 150 N C 0.850 176.355 175.510 -0.007 0.000 1.063 150 N CA -0.098 52.980 53.050 0.048 0.000 0.959 150 N CB 1.067 39.618 38.487 0.108 0.000 1.087 150 N HN -0.077 nan 8.380 nan 0.000 0.483 151 K N 2.802 123.125 120.400 -0.129 0.000 2.288 151 K HA -0.077 4.257 4.320 0.024 0.000 0.201 151 K C 0.054 176.544 176.600 -0.183 0.000 1.048 151 K CA 1.006 57.159 56.287 -0.223 0.000 0.956 151 K CB 0.168 32.441 32.500 -0.377 0.000 0.746 151 K HN 0.541 nan 8.250 nan 0.000 0.461 152 Y N 0.017 120.354 120.300 0.062 0.000 2.801 152 Y HA 0.245 4.809 4.550 0.023 0.000 0.340 152 Y C 1.400 177.381 175.900 0.135 0.000 1.088 152 Y CA -0.870 57.290 58.100 0.100 0.000 1.444 152 Y CB -0.323 38.089 38.460 -0.079 0.000 1.251 152 Y HN 0.010 nan 8.280 nan 0.000 0.522 153 A N -0.268 122.681 122.820 0.215 0.000 1.969 153 A HA -0.176 4.158 4.320 0.024 0.000 0.218 153 A C 1.834 179.529 177.584 0.185 0.000 1.169 153 A CA 1.810 53.950 52.037 0.172 0.000 0.635 153 A CB -0.190 18.877 19.000 0.112 0.000 0.810 153 A HN 0.373 nan 8.150 nan 0.000 0.445 154 D N -1.648 118.871 120.400 0.198 0.000 2.319 154 D HA 0.019 4.673 4.640 0.024 0.000 0.230 154 D C 1.056 177.481 176.300 0.208 0.000 1.094 154 D CA -0.219 53.881 54.000 0.166 0.000 0.856 154 D CB -0.421 40.453 40.800 0.123 0.000 0.915 154 D HN 0.377 nan 8.370 nan 0.000 0.517 155 F N 0.514 120.543 119.950 0.131 0.000 2.098 155 F HA -0.022 4.519 4.527 0.023 0.000 0.294 155 F C 1.843 177.739 175.800 0.160 0.000 1.107 155 F CA 1.229 59.312 58.000 0.139 0.000 1.234 155 F CB -0.042 39.035 39.000 0.128 0.000 1.002 155 F HN -0.055 nan 8.300 nan 0.000 0.472 156 L N -0.157 121.265 121.223 0.333 0.000 2.141 156 L HA -0.197 4.157 4.340 0.024 0.000 0.209 156 L C 2.562 179.512 176.870 0.134 0.000 1.094 156 L CA 1.133 56.121 54.840 0.247 0.000 0.763 156 L CB -0.855 41.325 42.059 0.202 0.000 0.908 156 L HN 0.297 nan 8.230 nan 0.000 0.437 157 Q N 0.342 120.202 119.800 0.101 0.000 2.016 157 Q HA -0.189 4.165 4.340 0.024 0.000 0.200 157 Q C 2.264 178.286 176.000 0.036 0.000 0.978 157 Q CA 1.548 57.391 55.803 0.068 0.000 0.833 157 Q CB 0.154 28.932 28.738 0.066 0.000 0.895 157 Q HN 0.453 nan 8.270 nan 0.000 0.427 158 K N -0.290 120.112 120.400 0.005 0.000 2.007 158 K HA -0.010 4.324 4.320 0.024 0.000 0.206 158 K C 2.176 178.697 176.600 -0.132 0.000 1.047 158 K CA 0.870 57.135 56.287 -0.038 0.000 0.937 158 K CB -0.023 32.464 32.500 -0.022 0.000 0.718 158 K HN 0.217 nan 8.250 nan 0.000 0.438 159 M N -0.420 118.999 119.600 -0.301 0.000 2.175 159 M HA -0.122 4.373 4.480 0.024 0.000 0.264 159 M C 0.747 176.652 176.300 -0.658 0.000 1.063 159 M CA 1.739 56.672 55.300 -0.612 0.000 1.119 159 M CB 0.004 31.925 32.600 -1.132 0.000 1.377 159 M HN 0.160 nan 8.290 nan 0.000 0.415 160 Y N -0.916 119.328 120.300 -0.093 0.000 2.675 160 Y HA 0.213 4.776 4.550 0.021 0.000 0.248 160 Y C 0.843 176.719 175.900 -0.039 0.000 1.161 160 Y CA -0.392 57.661 58.100 -0.078 0.000 1.203 160 Y CB 0.173 38.529 38.460 -0.173 0.000 1.262 160 Y HN 0.147 nan 8.280 nan 0.000 0.544 161 S N 0.401 116.190 115.700 0.149 0.000 3.587 161 S HA -0.224 4.260 4.470 0.024 0.000 0.337 161 S C 0.170 174.832 174.600 0.102 0.000 1.119 161 S CA 0.968 59.260 58.200 0.154 0.000 0.976 161 S CB -1.432 61.939 63.200 0.286 0.000 0.922 161 S HN 0.600 nan 8.310 nan 0.000 0.503 162 E N 0.917 121.161 120.200 0.074 0.000 2.561 162 E HA 0.301 4.665 4.350 0.024 0.000 0.254 162 E C 0.476 177.101 176.600 0.041 0.000 1.213 162 E CA -0.915 55.509 56.400 0.039 0.000 0.995 162 E CB 0.476 30.193 29.700 0.028 0.000 1.233 162 E HN 0.351 nan 8.360 nan 0.000 0.556 163 N N 0.973 119.684 118.700 0.020 0.000 2.503 163 N HA 0.089 4.843 4.740 0.024 0.000 0.267 163 N C -0.550 174.972 175.510 0.020 0.000 1.214 163 N CA -0.146 52.913 53.050 0.016 0.000 0.959 163 N CB 0.746 39.230 38.487 -0.005 0.000 1.142 163 N HN 0.226 nan 8.380 nan 0.000 0.455 164 R N 0.614 121.130 120.500 0.026 0.000 2.623 164 R HA 0.133 4.487 4.340 0.024 0.000 0.271 164 R C 0.120 176.425 176.300 0.009 0.000 1.043 164 R CA -0.171 55.951 56.100 0.036 0.000 1.083 164 R CB 0.126 30.451 30.300 0.042 0.000 0.974 164 R HN 0.368 nan 8.270 nan 0.000 0.436 165 S N 1.973 117.685 115.700 0.020 0.000 2.572 165 S HA 0.164 4.648 4.470 0.024 0.000 0.279 165 S C 0.661 175.261 174.600 0.000 0.000 1.341 165 S CA -0.559 57.626 58.200 -0.025 0.000 1.043 165 S CB 0.367 63.571 63.200 0.006 0.000 0.887 165 S HN 0.351 nan 8.310 nan 0.000 0.516 166 I N 2.478 123.032 120.570 -0.026 0.000 2.474 166 I HA 0.247 4.431 4.170 0.024 0.000 0.287 166 I C -0.135 176.062 176.117 0.132 0.000 1.048 166 I CA -0.006 61.332 61.300 0.064 0.000 1.383 166 I CB 0.381 38.451 38.000 0.116 0.000 1.412 166 I HN 0.425 nan 8.210 nan 0.000 0.531 167 I N 7.122 127.758 120.570 0.109 0.000 2.412 167 I HA 0.509 4.693 4.170 0.024 0.000 0.296 167 I C -0.170 175.999 176.117 0.087 0.000 0.987 167 I CA -0.541 60.818 61.300 0.099 0.000 1.180 167 I CB 1.281 39.325 38.000 0.074 0.000 1.340 167 I HN 0.489 nan 8.210 nan 0.000 0.455 168 I N 1.718 122.330 120.570 0.070 0.000 3.006 168 I HA 0.601 4.785 4.170 0.024 0.000 0.306 168 I C -0.519 175.603 176.117 0.008 0.000 1.250 168 I CA -1.312 60.006 61.300 0.030 0.000 0.996 168 I CB 1.721 39.727 38.000 0.011 0.000 1.261 168 I HN 0.345 nan 8.210 nan 0.000 0.442 169 R N 1.930 122.425 120.500 -0.008 0.000 2.694 169 R HA 0.129 4.483 4.340 0.024 0.000 0.268 169 R C 1.210 177.509 176.300 -0.003 0.000 1.061 169 R CA 0.382 56.487 56.100 0.008 0.000 1.133 169 R CB -0.012 30.287 30.300 -0.001 0.000 1.020 169 R HN 0.792 nan 8.270 nan 0.000 0.475 170 H N 2.968 122.007 119.070 -0.052 0.000 2.319 170 H HA -0.189 4.381 4.556 0.024 0.000 0.297 170 H C 0.955 176.226 175.328 -0.094 0.000 1.097 170 H CA 2.559 58.569 56.048 -0.063 0.000 1.285 170 H CB 0.217 29.960 29.762 -0.032 0.000 1.368 170 H HN 0.706 nan 8.280 nan 0.000 0.495 171 N N 0.979 119.728 118.700 0.082 0.000 2.364 171 N HA -0.150 4.605 4.740 0.024 0.000 0.183 171 N C 1.595 177.026 175.510 -0.131 0.000 1.022 171 N CA 1.476 54.523 53.050 -0.004 0.000 0.883 171 N CB -0.661 37.830 38.487 0.007 0.000 0.965 171 N HN 0.511 nan 8.380 nan 0.000 0.438 172 E N -0.576 119.524 120.200 -0.166 0.000 2.112 172 E HA -0.035 4.329 4.350 0.024 0.000 0.190 172 E C 1.769 178.103 176.600 -0.443 0.000 0.979 172 E CA 0.812 57.048 56.400 -0.274 0.000 0.814 172 E CB -0.131 29.446 29.700 -0.205 0.000 0.762 172 E HN 0.244 nan 8.360 nan 0.000 0.460 173 M N 0.781 120.151 119.600 -0.383 0.000 2.108 173 M HA -0.123 4.371 4.480 0.024 0.000 0.261 173 M C 1.371 177.417 176.300 -0.423 0.000 1.066 173 M CA 1.426 56.447 55.300 -0.465 0.000 1.107 173 M CB -0.011 32.240 32.600 -0.581 0.000 1.356 173 M HN 0.114 nan 8.290 nan 0.000 0.406 174 L N -2.313 118.700 121.223 -0.349 0.000 2.627 174 L HA 0.209 4.563 4.340 0.024 0.000 0.232 174 L C 1.332 178.106 176.870 -0.161 0.000 1.150 174 L CA 0.680 55.402 54.840 -0.198 0.000 0.917 174 L CB -1.249 40.723 42.059 -0.146 0.000 1.104 174 L HN 0.088 nan 8.230 nan 0.000 0.445 175 K N -0.630 119.588 120.400 -0.303 0.000 2.228 175 K HA 0.052 4.386 4.320 0.024 0.000 0.202 175 K C -0.139 176.329 176.600 -0.220 0.000 1.051 175 K CA 0.384 56.496 56.287 -0.291 0.000 0.960 175 K CB -0.053 32.204 32.500 -0.405 0.000 0.743 175 K HN 0.164 nan 8.250 nan 0.000 0.458 176 Y N 1.012 121.259 120.300 -0.088 0.000 2.442 176 Y HA 0.015 4.580 4.550 0.025 0.000 0.330 176 Y C 1.343 177.237 175.900 -0.011 0.000 1.129 176 Y CA -0.249 57.795 58.100 -0.092 0.000 1.365 176 Y CB 0.475 38.836 38.460 -0.165 0.000 1.233 176 Y HN -0.195 nan 8.280 nan 0.000 0.529 177 R N 0.345 120.897 120.500 0.086 0.000 2.240 177 R HA 0.096 4.450 4.340 0.024 0.000 0.203 177 R C 0.410 176.562 176.300 -0.247 0.000 1.011 177 R CA 0.366 56.482 56.100 0.026 0.000 1.007 177 R CB 0.010 30.318 30.300 0.014 0.000 0.911 177 R HN 0.712 nan 8.270 nan 0.000 0.468 178 T N -0.930 113.274 114.554 -0.585 0.000 2.749 178 T HA 0.586 4.950 4.350 0.024 0.000 0.310 178 T C -1.663 172.584 174.700 -0.756 0.000 1.496 178 T CA -0.606 60.902 62.100 -0.987 0.000 1.006 178 T CB 0.935 69.562 68.868 -0.401 0.000 1.457 178 T HN -0.185 nan 8.240 nan 0.000 0.497 179 M N 2.073 121.344 119.600 -0.548 0.000 2.575 179 M HA 0.416 4.910 4.480 0.024 0.000 0.284 179 M C 0.412 176.673 176.300 -0.066 0.000 1.253 179 M CA -0.596 54.612 55.300 -0.153 0.000 0.861 179 M CB 1.650 34.310 32.600 0.100 0.000 1.733 179 M HN 0.700 nan 8.290 nan 0.000 0.462 180 N N 0.663 119.352 118.700 -0.018 0.000 2.300 180 N HA 0.003 4.757 4.740 0.024 0.000 0.179 180 N C -0.150 175.360 175.510 0.000 0.000 1.016 180 N CA 0.956 53.988 53.050 -0.029 0.000 0.876 180 N CB 0.507 38.970 38.487 -0.040 0.000 0.979 180 N HN 0.405 nan 8.380 nan 0.000 0.432 181 K N 0.159 120.594 120.400 0.060 0.000 2.557 181 K HA 0.319 4.654 4.320 0.024 0.000 0.261 181 K C -2.004 174.663 176.600 0.112 0.000 0.932 181 K CA -0.464 55.851 56.287 0.047 0.000 0.829 181 K CB 1.101 33.565 32.500 -0.061 0.000 1.358 181 K HN -0.136 nan 8.250 nan 0.000 0.430 182 L N 4.600 125.836 121.223 0.021 0.000 2.298 182 L HA 0.493 4.847 4.340 0.024 0.000 0.284 182 L C -0.194 176.634 176.870 -0.069 0.000 1.013 182 L CA -0.714 54.069 54.840 -0.094 0.000 0.824 182 L CB 1.637 43.558 42.059 -0.230 0.000 1.221 182 L HN 0.628 nan 8.230 nan 0.000 0.418 183 M N 5.645 125.226 119.600 -0.032 0.000 2.080 183 M HA 0.414 4.909 4.480 0.024 0.000 0.350 183 M C -0.709 175.515 176.300 -0.127 0.000 1.143 183 M CA -0.530 54.742 55.300 -0.046 0.000 1.064 183 M CB 0.521 33.126 32.600 0.008 0.000 1.429 183 M HN 0.526 nan 8.290 nan 0.000 0.418 184 I N 5.446 125.955 120.570 -0.101 0.000 2.363 184 I HA 0.118 4.302 4.170 0.024 0.000 0.292 184 I C -0.096 175.965 176.117 -0.092 0.000 1.075 184 I CA -0.578 60.663 61.300 -0.097 0.000 1.333 184 I CB 0.612 38.589 38.000 -0.038 0.000 1.415 184 I HN 0.316 nan 8.210 nan 0.000 0.502 185 V N 8.032 127.803 119.914 -0.238 0.000 2.508 185 V HA 0.115 4.249 4.120 0.024 0.000 0.281 185 V C 0.204 176.259 176.094 -0.066 0.000 1.041 185 V CA -0.038 62.012 62.300 -0.418 0.000 1.016 185 V CB 0.992 32.172 31.823 -1.071 0.000 0.984 185 V HN 0.359 nan 8.190 nan 0.000 0.478 186 L N 4.251 125.621 121.223 0.246 0.000 2.354 186 L HA 0.539 4.893 4.340 0.024 0.000 0.269 186 L C -0.098 176.856 176.870 0.140 0.000 1.005 186 L CA -0.374 54.562 54.840 0.160 0.000 0.819 186 L CB 1.824 43.948 42.059 0.108 0.000 1.311 186 L HN 0.577 nan 8.230 nan 0.000 0.423 187 D N 4.454 124.928 120.400 0.123 0.000 2.317 187 D HA 0.179 4.833 4.640 0.024 0.000 0.252 187 D C -1.636 174.696 176.300 0.052 0.000 1.174 187 D CA -1.589 52.482 54.000 0.118 0.000 0.866 187 D CB 1.816 42.690 40.800 0.124 0.000 1.127 187 D HN 0.277 nan 8.370 nan 0.000 0.467 188 P HA -0.138 nan 4.420 nan 0.000 0.224 188 P C 1.109 178.406 177.300 -0.004 0.000 1.142 188 P CA 0.649 63.737 63.100 -0.019 0.000 0.778 188 P CB 0.404 32.092 31.700 -0.021 0.000 0.764 189 S N 1.226 116.937 115.700 0.019 0.000 2.349 189 S HA -0.171 4.313 4.470 0.024 0.000 0.216 189 S C 1.581 176.191 174.600 0.017 0.000 1.033 189 S CA 1.713 59.925 58.200 0.019 0.000 1.021 189 S CB -0.799 62.419 63.200 0.031 0.000 0.968 189 S HN 0.504 nan 8.310 nan 0.000 0.426 190 E N 1.048 121.265 120.200 0.028 0.000 2.403 190 E HA 0.320 4.684 4.350 0.024 0.000 0.188 190 E C 1.236 177.855 176.600 0.030 0.000 1.056 190 E CA 0.027 56.446 56.400 0.032 0.000 0.892 190 E CB 0.087 29.812 29.700 0.043 0.000 1.049 190 E HN 0.126 nan 8.360 nan 0.000 0.465 191 S N 1.864 117.571 115.700 0.013 0.000 2.349 191 S HA -0.173 4.311 4.470 0.024 0.000 0.216 191 S C 1.677 176.286 174.600 0.015 0.000 1.033 191 S CA 1.308 59.511 58.200 0.005 0.000 1.021 191 S CB -0.124 63.055 63.200 -0.034 0.000 0.968 191 S HN 0.286 nan 8.310 nan 0.000 0.426 192 K N 0.452 120.856 120.400 0.006 0.000 2.077 192 K HA -0.163 4.172 4.320 0.024 0.000 0.213 192 K C 2.320 178.935 176.600 0.025 0.000 1.051 192 K CA 1.953 58.247 56.287 0.013 0.000 0.929 192 K CB -0.657 31.847 32.500 0.007 0.000 0.715 192 K HN 0.389 nan 8.250 nan 0.000 0.451 193 T N 0.648 115.219 114.554 0.029 0.000 2.701 193 T HA -0.097 4.267 4.350 0.024 0.000 0.263 193 T C 2.093 176.827 174.700 0.056 0.000 1.040 193 T CA 1.338 63.460 62.100 0.038 0.000 1.147 193 T CB -0.294 68.594 68.868 0.034 0.000 0.865 193 T HN -0.048 nan 8.240 nan 0.000 0.426 194 V N 1.271 121.223 119.914 0.063 0.000 2.358 194 V HA -0.068 4.066 4.120 0.024 0.000 0.246 194 V C 2.426 178.583 176.094 0.105 0.000 1.047 194 V CA 1.304 63.661 62.300 0.094 0.000 1.035 194 V CB -0.617 31.260 31.823 0.089 0.000 0.658 194 V HN 0.447 nan 8.190 nan 0.000 0.452 195 I N 0.584 121.197 120.570 0.072 0.000 2.252 195 I HA -0.115 4.069 4.170 0.024 0.000 0.245 195 I C 2.623 178.772 176.117 0.053 0.000 1.102 195 I CA 1.462 62.798 61.300 0.060 0.000 1.385 195 I CB -0.989 37.036 38.000 0.042 0.000 1.064 195 I HN 0.388 nan 8.210 nan 0.000 0.414 196 G N 1.669 110.498 108.800 0.048 0.000 2.553 196 G HA2 -0.311 3.664 3.960 0.024 0.000 0.218 196 G HA3 -0.311 3.664 3.960 0.024 0.000 0.218 196 G C 1.395 176.324 174.900 0.049 0.000 1.195 196 G CA 1.224 46.348 45.100 0.040 0.000 0.779 196 G HN 0.347 nan 8.290 nan 0.000 0.577 197 N N 0.292 119.041 118.700 0.081 0.000 2.223 197 N HA -0.068 4.686 4.740 0.024 0.000 0.185 197 N C 2.034 177.606 175.510 0.103 0.000 1.016 197 N CA 0.830 53.948 53.050 0.114 0.000 0.863 197 N CB -0.311 38.287 38.487 0.185 0.000 0.983 197 N HN 0.279 nan 8.380 nan 0.000 0.429 198 L N 1.802 123.089 121.223 0.106 0.000 2.027 198 L HA -0.031 4.323 4.340 0.024 0.000 0.206 198 L C 1.852 178.738 176.870 0.028 0.000 1.074 198 L CA 1.662 56.522 54.840 0.032 0.000 0.745 198 L CB -0.364 41.739 42.059 0.073 0.000 0.898 198 L HN -0.049 nan 8.230 nan 0.000 0.433 199 K N -0.665 119.748 120.400 0.021 0.000 2.360 199 K HA -0.181 4.153 4.320 0.024 0.000 0.201 199 K C 1.776 178.368 176.600 -0.014 0.000 1.046 199 K CA 1.466 57.756 56.287 0.005 0.000 0.945 199 K CB 0.036 32.535 32.500 -0.001 0.000 0.750 199 K HN 0.670 nan 8.250 nan 0.000 0.464 200 Q N -0.564 119.216 119.800 -0.034 0.000 2.396 200 Q HA 0.051 4.405 4.340 0.024 0.000 0.220 200 Q C 1.731 177.646 176.000 -0.142 0.000 0.900 200 Q CA 0.182 55.948 55.803 -0.062 0.000 0.925 200 Q CB 0.041 28.758 28.738 -0.036 0.000 1.065 200 Q HN -0.135 nan 8.270 nan 0.000 0.535 201 K N 1.034 121.294 120.400 -0.234 0.000 2.097 201 K HA -0.012 4.323 4.320 0.024 0.000 0.205 201 K C 0.034 176.160 176.600 -0.789 0.000 1.050 201 K CA 1.168 57.126 56.287 -0.549 0.000 0.938 201 K CB 0.065 32.067 32.500 -0.829 0.000 0.718 201 K HN 0.289 nan 8.250 nan 0.000 0.442 202 F N 0.838 120.672 119.950 -0.193 0.000 2.881 202 F HA 0.339 4.881 4.527 0.025 0.000 0.343 202 F C 0.056 175.790 175.800 -0.109 0.000 1.233 202 F CA -0.746 57.164 58.000 -0.149 0.000 1.262 202 F CB 0.319 39.211 39.000 -0.180 0.000 0.980 202 F HN -0.270 nan 8.300 nan 0.000 0.506 203 K N 0.954 121.351 120.400 -0.005 0.000 2.436 203 K HA 0.001 4.335 4.320 0.024 0.000 0.275 203 K C 0.474 177.071 176.600 -0.005 0.000 0.999 203 K CA 0.343 56.623 56.287 -0.012 0.000 0.980 203 K CB 0.200 32.680 32.500 -0.033 0.000 0.919 203 K HN 0.384 nan 8.250 nan 0.000 0.484 204 N N 2.253 120.948 118.700 -0.008 0.000 2.696 204 N HA -0.230 4.524 4.740 0.024 0.000 0.249 204 N C -0.613 174.907 175.510 0.017 0.000 1.090 204 N CA 1.454 54.501 53.050 -0.004 0.000 0.716 204 N CB -0.461 38.020 38.487 -0.009 0.000 1.020 204 N HN 0.591 nan 8.380 nan 0.000 0.548 205 K N -1.090 119.337 120.400 0.045 0.000 2.538 205 K HA 0.365 4.699 4.320 0.024 0.000 0.215 205 K C -0.236 176.404 176.600 0.067 0.000 1.345 205 K CA 0.295 56.631 56.287 0.083 0.000 0.985 205 K CB 1.165 33.762 32.500 0.162 0.000 1.116 205 K HN 0.050 nan 8.250 nan 0.000 0.582 206 L N 0.489 121.731 121.223 0.030 0.000 2.518 206 L HA 0.305 4.660 4.340 0.024 0.000 0.257 206 L C -0.955 175.867 176.870 -0.080 0.000 0.980 206 L CA -0.866 53.957 54.840 -0.029 0.000 0.837 206 L CB 2.581 44.587 42.059 -0.088 0.000 1.410 206 L HN -0.166 nan 8.230 nan 0.000 0.410 207 T N 2.918 117.402 114.554 -0.116 0.000 2.737 207 T HA 0.544 4.909 4.350 0.024 0.000 0.296 207 T C -0.267 174.258 174.700 -0.293 0.000 0.922 207 T CA 0.139 62.088 62.100 -0.252 0.000 1.079 207 T CB -0.023 68.708 68.868 -0.228 0.000 0.892 207 T HN 0.187 nan 8.240 nan 0.000 0.514 208 I N 4.641 124.999 120.570 -0.353 0.000 2.437 208 I HA 0.381 4.565 4.170 0.024 0.000 0.279 208 I C -0.574 175.382 176.117 -0.269 0.000 1.028 208 I CA -0.519 60.642 61.300 -0.232 0.000 1.142 208 I CB 0.640 38.571 38.000 -0.115 0.000 1.266 208 I HN 0.438 nan 8.210 nan 0.000 0.461 209 F N 3.065 123.019 119.950 0.005 0.000 2.403 209 F HA 0.545 5.086 4.527 0.024 0.000 0.326 209 F C 0.891 176.702 175.800 0.018 0.000 1.081 209 F CA -0.618 57.390 58.000 0.012 0.000 1.041 209 F CB 1.497 40.506 39.000 0.015 0.000 1.234 209 F HN 0.195 nan 8.300 nan 0.000 0.503 210 T N 1.358 116.066 114.554 0.257 0.000 2.758 210 T HA 0.327 4.691 4.350 0.024 0.000 0.285 210 T C 0.027 174.807 174.700 0.134 0.000 0.981 210 T CA -0.626 61.561 62.100 0.145 0.000 0.965 210 T CB 0.884 69.807 68.868 0.092 0.000 0.927 210 T HN 0.477 nan 8.240 nan 0.000 0.448 211 T N 2.348 116.980 114.554 0.131 0.000 2.802 211 T HA 0.045 4.410 4.350 0.024 0.000 0.305 211 T C 1.033 175.814 174.700 0.135 0.000 1.053 211 T CA -0.241 61.953 62.100 0.157 0.000 1.058 211 T CB 0.262 69.278 68.868 0.246 0.000 0.988 211 T HN 0.633 nan 8.240 nan 0.000 0.539 212 Y N 1.689 122.028 120.300 0.064 0.000 2.241 212 Y HA -0.190 4.374 4.550 0.024 0.000 0.286 212 Y C 1.622 177.536 175.900 0.023 0.000 1.166 212 Y CA 1.581 59.707 58.100 0.044 0.000 1.203 212 Y CB -0.194 38.301 38.460 0.058 0.000 0.977 212 Y HN 0.465 nan 8.280 nan 0.000 0.529 213 N N 0.047 118.730 118.700 -0.029 0.000 2.276 213 N HA 0.169 4.923 4.740 0.024 0.000 0.212 213 N C 0.938 176.162 175.510 -0.476 0.000 1.127 213 N CA 0.817 53.729 53.050 -0.230 0.000 0.834 213 N CB 0.108 38.602 38.487 0.010 0.000 1.014 213 N HN 0.434 nan 8.380 nan 0.000 0.491 214 G N 0.451 109.071 108.800 -0.301 0.000 2.160 214 G HA2 -0.258 3.716 3.960 0.024 0.000 0.251 214 G HA3 -0.258 3.716 3.960 0.024 0.000 0.251 214 G C -0.207 174.558 174.900 -0.226 0.000 1.008 214 G CA -0.045 44.915 45.100 -0.233 0.000 0.724 214 G HN 0.443 nan 8.290 nan 0.000 0.514 215 H N -0.071 119.024 119.070 0.041 0.000 2.505 215 H HA 0.653 5.224 4.556 0.024 0.000 0.355 215 H C 0.602 175.946 175.328 0.028 0.000 1.179 215 H CA 0.208 56.269 56.048 0.020 0.000 1.343 215 H CB 1.519 31.296 29.762 0.026 0.000 1.501 215 H HN 0.525 nan 8.280 nan 0.000 0.569 216 A N 2.005 124.906 122.820 0.135 0.000 2.260 216 A HA 0.274 4.608 4.320 0.024 0.000 0.314 216 A C 0.062 177.680 177.584 0.057 0.000 1.257 216 A CA -0.625 51.460 52.037 0.079 0.000 0.871 216 A CB 0.271 19.295 19.000 0.041 0.000 1.166 216 A HN 0.726 nan 8.150 nan 0.000 0.522 217 E N 1.847 122.096 120.200 0.081 0.000 2.109 217 E HA 0.415 4.779 4.350 0.024 0.000 0.278 217 E C -1.131 175.490 176.600 0.034 0.000 0.954 217 E CA -0.409 56.027 56.400 0.060 0.000 0.779 217 E CB 1.712 31.476 29.700 0.106 0.000 1.093 217 E HN 0.409 nan 8.360 nan 0.000 0.401 218 V N 4.044 123.947 119.914 -0.018 0.000 2.347 218 V HA 0.307 4.441 4.120 0.024 0.000 0.280 218 V C 0.300 176.373 176.094 -0.034 0.000 1.021 218 V CA -0.444 61.822 62.300 -0.057 0.000 0.847 218 V CB 1.124 32.884 31.823 -0.105 0.000 0.990 218 V HN 0.759 nan 8.190 nan 0.000 0.444 219 T N 1.438 115.973 114.554 -0.031 0.000 2.888 219 T HA 0.538 4.903 4.350 0.024 0.000 0.288 219 T C -0.319 174.383 174.700 0.003 0.000 1.063 219 T CA -0.990 61.109 62.100 -0.003 0.000 1.010 219 T CB 1.730 70.619 68.868 0.034 0.000 1.214 219 T HN 0.487 nan 8.240 nan 0.000 0.533 220 K N 0.261 120.682 120.400 0.034 0.000 2.469 220 K HA 0.184 4.518 4.320 0.024 0.000 0.274 220 K C -0.159 176.515 176.600 0.123 0.000 0.983 220 K CA -0.609 55.729 56.287 0.086 0.000 0.974 220 K CB 0.197 32.767 32.500 0.116 0.000 0.913 220 K HN 0.536 nan 8.250 nan 0.000 0.493 221 L N 3.105 124.376 121.223 0.080 0.000 2.461 221 L HA 0.186 4.540 4.340 0.024 0.000 0.272 221 L C 1.051 177.917 176.870 -0.005 0.000 1.197 221 L CA 1.946 56.800 54.840 0.024 0.000 0.836 221 L CB 0.669 42.733 42.059 0.009 0.000 1.105 221 L HN 0.956 nan 8.230 nan 0.000 0.477 222 G N 1.913 110.672 108.800 -0.068 0.000 2.159 222 G HA2 -0.226 3.748 3.960 0.024 0.000 0.256 222 G HA3 -0.226 3.748 3.960 0.024 0.000 0.256 222 G C 0.207 174.918 174.900 -0.316 0.000 0.977 222 G CA 0.250 45.244 45.100 -0.177 0.000 0.652 222 G HN 0.809 nan 8.290 nan 0.000 0.531 223 H N 1.021 120.119 119.070 0.046 0.000 2.538 223 H HA 0.584 5.155 4.556 0.025 0.000 0.353 223 H C -0.241 175.166 175.328 0.132 0.000 1.109 223 H CA 0.208 56.302 56.048 0.076 0.000 1.192 223 H CB 2.202 31.991 29.762 0.046 0.000 1.555 223 H HN 0.584 nan 8.280 nan 0.000 0.518 224 D N 0.444 121.015 120.400 0.285 0.000 2.812 224 D HA 0.114 4.768 4.640 0.024 0.000 0.318 224 D C 0.452 176.888 176.300 0.225 0.000 1.234 224 D CA -0.705 53.479 54.000 0.306 0.000 0.989 224 D CB 1.429 42.443 40.800 0.358 0.000 1.442 224 D HN 0.255 nan 8.370 nan 0.000 0.537 225 K N -0.949 119.557 120.400 0.177 0.000 2.063 225 K HA -0.190 4.144 4.320 0.024 0.000 0.208 225 K C 1.985 178.720 176.600 0.225 0.000 1.048 225 K CA 1.449 57.823 56.287 0.145 0.000 0.928 225 K CB -0.442 32.115 32.500 0.095 0.000 0.713 225 K HN 0.307 nan 8.250 nan 0.000 0.442 226 Y N 2.180 122.563 120.300 0.139 0.000 2.128 226 Y HA -0.278 4.286 4.550 0.023 0.000 0.284 226 Y C 2.586 178.584 175.900 0.164 0.000 1.154 226 Y CA 2.144 60.343 58.100 0.164 0.000 1.149 226 Y CB -0.763 37.748 38.460 0.084 0.000 0.976 226 Y HN 0.206 nan 8.280 nan 0.000 0.505 227 T N -2.921 111.679 114.554 0.077 0.000 2.867 227 T HA -0.034 4.330 4.350 0.024 0.000 0.268 227 T C 2.230 177.028 174.700 0.164 0.000 1.057 227 T CA 1.086 63.201 62.100 0.025 0.000 1.136 227 T CB -1.229 67.715 68.868 0.126 0.000 0.874 227 T HN 0.368 nan 8.240 nan 0.000 0.466 228 G N 1.562 110.471 108.800 0.181 0.000 2.404 228 G HA2 -0.036 3.938 3.960 0.024 0.000 0.215 228 G HA3 -0.036 3.938 3.960 0.024 0.000 0.215 228 G C 1.526 176.532 174.900 0.177 0.000 1.174 228 G CA 0.644 45.840 45.100 0.160 0.000 0.780 228 G HN 0.541 nan 8.290 nan 0.000 0.537 229 I N 1.226 121.875 120.570 0.132 0.000 2.315 229 I HA -0.233 3.952 4.170 0.024 0.000 0.251 229 I C 2.352 178.554 176.117 0.142 0.000 1.125 229 I CA 0.863 62.250 61.300 0.146 0.000 1.392 229 I CB -0.146 37.986 38.000 0.220 0.000 1.065 229 I HN 0.076 nan 8.210 nan 0.000 0.424 230 N N -0.063 118.662 118.700 0.042 0.000 2.289 230 N HA -0.185 4.569 4.740 0.024 0.000 0.184 230 N C 1.688 177.200 175.510 0.002 0.000 1.016 230 N CA 1.221 54.248 53.050 -0.038 0.000 0.872 230 N CB -0.397 37.956 38.487 -0.224 0.000 0.973 230 N HN 0.426 nan 8.380 nan 0.000 0.433 231 Y N 0.935 121.246 120.300 0.019 0.000 2.165 231 Y HA -0.070 4.495 4.550 0.025 0.000 0.286 231 Y C 2.204 178.159 175.900 0.091 0.000 1.155 231 Y CA 0.874 58.998 58.100 0.041 0.000 1.164 231 Y CB -0.209 38.261 38.460 0.016 0.000 0.978 231 Y HN 0.032 nan 8.280 nan 0.000 0.513 232 L N -0.784 120.602 121.223 0.272 0.000 2.109 232 L HA -0.211 4.143 4.340 0.024 0.000 0.207 232 L C 2.143 179.210 176.870 0.329 0.000 1.086 232 L CA 0.900 55.936 54.840 0.326 0.000 0.760 232 L CB -0.581 41.656 42.059 0.297 0.000 0.910 232 L HN 0.296 nan 8.230 nan 0.000 0.437 233 L N -0.573 120.783 121.223 0.221 0.000 2.046 233 L HA -0.201 4.153 4.340 0.024 0.000 0.208 233 L C 2.744 179.700 176.870 0.143 0.000 1.077 233 L CA 1.205 56.158 54.840 0.188 0.000 0.747 233 L CB -0.648 41.507 42.059 0.161 0.000 0.896 233 L HN 0.226 nan 8.230 nan 0.000 0.432 234 K N -0.552 119.898 120.400 0.084 0.000 2.057 234 K HA -0.195 4.139 4.320 0.024 0.000 0.206 234 K C 2.113 178.733 176.600 0.034 0.000 1.050 234 K CA 1.390 57.694 56.287 0.027 0.000 0.935 234 K CB -0.444 32.024 32.500 -0.053 0.000 0.715 234 K HN 0.294 nan 8.250 nan 0.000 0.439 235 H N -0.677 118.358 119.070 -0.059 0.000 2.387 235 H HA -0.130 4.440 4.556 0.024 0.000 0.299 235 H C 0.674 175.801 175.328 -0.335 0.000 1.090 235 H CA 1.766 57.678 56.048 -0.227 0.000 1.332 235 H CB 0.096 29.665 29.762 -0.321 0.000 1.386 235 H HN 0.148 nan 8.280 nan 0.000 0.516 236 Y N -0.745 119.606 120.300 0.085 0.000 2.584 236 Y HA 0.169 4.732 4.550 0.022 0.000 0.254 236 Y C 0.863 176.779 175.900 0.026 0.000 1.177 236 Y CA 0.063 58.184 58.100 0.034 0.000 1.216 236 Y CB -0.135 38.383 38.460 0.097 0.000 1.172 236 Y HN 0.185 nan 8.280 nan 0.000 0.529 237 N N 1.273 120.047 118.700 0.123 0.000 2.716 237 N HA -0.238 4.516 4.740 0.024 0.000 0.250 237 N C -0.903 174.676 175.510 0.115 0.000 1.033 237 N CA 0.395 53.499 53.050 0.090 0.000 0.727 237 N CB -1.237 37.280 38.487 0.050 0.000 0.950 237 N HN 0.414 nan 8.380 nan 0.000 0.541 238 I N 0.670 121.331 120.570 0.151 0.000 2.342 238 I HA 0.144 4.328 4.170 0.024 0.000 0.291 238 I C 0.965 177.168 176.117 0.144 0.000 1.010 238 I CA -0.584 60.800 61.300 0.141 0.000 1.308 238 I CB 1.194 39.285 38.000 0.152 0.000 1.400 238 I HN 0.347 nan 8.210 nan 0.000 0.488 239 S N 4.805 120.587 115.700 0.135 0.000 2.617 239 S HA 0.126 4.610 4.470 0.024 0.000 0.269 239 S C 0.989 175.716 174.600 0.211 0.000 1.292 239 S CA -0.690 57.599 58.200 0.149 0.000 1.010 239 S CB 1.453 64.725 63.200 0.120 0.000 0.944 239 S HN 0.725 nan 8.310 nan 0.000 0.536 240 N N 1.314 120.164 118.700 0.251 0.000 2.069 240 N HA -0.217 4.537 4.740 0.024 0.000 0.191 240 N C 0.974 176.675 175.510 0.318 0.000 1.031 240 N CA 2.021 55.300 53.050 0.380 0.000 0.852 240 N CB -1.006 37.645 38.487 0.273 0.000 1.018 240 N HN 0.743 nan 8.380 nan 0.000 0.423 241 D N 0.597 121.132 120.400 0.224 0.000 2.248 241 D HA -0.213 4.441 4.640 0.024 0.000 0.191 241 D C 1.255 177.751 176.300 0.328 0.000 1.013 241 D CA 1.329 55.476 54.000 0.245 0.000 0.883 241 D CB -0.224 40.688 40.800 0.186 0.000 0.915 241 D HN 0.592 nan 8.370 nan 0.000 0.448 242 Q N -0.670 119.272 119.800 0.237 0.000 2.320 242 Q HA 0.145 4.499 4.340 0.024 0.000 0.201 242 Q C -0.380 175.712 176.000 0.154 0.000 0.910 242 Q CA -0.122 55.791 55.803 0.183 0.000 0.946 242 Q CB 1.341 30.158 28.738 0.132 0.000 1.062 242 Q HN 0.028 nan 8.270 nan 0.000 0.503 243 V N 1.860 121.872 119.914 0.164 0.000 2.370 243 V HA 0.304 4.438 4.120 0.024 0.000 0.283 243 V C -0.577 175.538 176.094 0.033 0.000 1.023 243 V CA -0.675 61.615 62.300 -0.017 0.000 0.857 243 V CB 1.427 33.058 31.823 -0.321 0.000 0.985 243 V HN 0.188 nan 8.190 nan 0.000 0.443 244 L N 6.379 127.610 121.223 0.013 0.000 2.307 244 L HA 0.867 5.222 4.340 0.024 0.000 0.284 244 L C -0.751 176.122 176.870 0.005 0.000 1.023 244 L CA -0.191 54.703 54.840 0.090 0.000 0.810 244 L CB 1.730 43.828 42.059 0.065 0.000 1.231 244 L HN 0.509 nan 8.230 nan 0.000 0.423 245 V N 5.781 125.745 119.914 0.082 0.000 2.876 245 V HA 0.774 4.908 4.120 0.024 0.000 0.312 245 V C -1.540 174.648 176.094 0.156 0.000 1.085 245 V CA -0.395 61.933 62.300 0.047 0.000 0.945 245 V CB 2.426 34.239 31.823 -0.015 0.000 1.017 245 V HN 0.630 nan 8.190 nan 0.000 0.428 246 V N 5.365 125.343 119.914 0.107 0.000 2.808 246 V HA 1.048 5.182 4.120 0.024 0.000 0.308 246 V C -0.083 176.055 176.094 0.073 0.000 1.099 246 V CA 0.727 63.102 62.300 0.124 0.000 0.920 246 V CB 1.668 33.550 31.823 0.098 0.000 1.014 246 V HN 1.439 nan 8.190 nan 0.000 0.425 247 G N 3.740 112.578 108.800 0.063 0.000 2.634 247 G HA2 0.566 4.540 3.960 0.024 0.000 0.309 247 G HA3 0.566 4.540 3.960 0.024 0.000 0.309 247 G C -0.635 174.264 174.900 -0.002 0.000 1.299 247 G CA 0.383 45.497 45.100 0.024 0.000 0.798 247 G HN 0.858 nan 8.290 nan 0.000 0.490 248 D N -1.949 118.434 120.400 -0.029 0.000 2.153 248 D HA 0.383 5.037 4.640 0.024 0.000 0.388 248 D C 0.761 177.038 176.300 -0.038 0.000 1.014 248 D CA 0.929 54.895 54.000 -0.057 0.000 0.906 248 D CB 0.601 41.322 40.800 -0.132 0.000 1.552 248 D HN 0.899 nan 8.370 nan 0.000 0.522 249 A N 0.738 123.536 122.820 -0.037 0.000 2.470 249 A HA 0.488 4.822 4.320 0.024 0.000 0.271 249 A C 0.861 178.405 177.584 -0.066 0.000 1.269 249 A CA -0.028 51.997 52.037 -0.020 0.000 0.828 249 A CB 1.673 20.669 19.000 -0.006 0.000 1.374 249 A HN -0.061 nan 8.150 nan 0.000 0.454 250 E N 0.158 120.321 120.200 -0.062 0.000 2.085 250 E HA -0.238 4.126 4.350 0.024 0.000 0.194 250 E C 1.143 177.520 176.600 -0.372 0.000 0.994 250 E CA 1.788 58.131 56.400 -0.095 0.000 0.801 250 E CB -0.125 29.603 29.700 0.047 0.000 0.743 250 E HN 0.679 nan 8.360 nan 0.000 0.453 251 N N 0.195 118.515 118.700 -0.634 0.000 2.521 251 N HA -0.105 4.649 4.740 0.024 0.000 0.188 251 N C 0.262 175.495 175.510 -0.461 0.000 1.146 251 N CA 0.692 53.096 53.050 -1.077 0.000 0.893 251 N CB 0.183 38.065 38.487 -1.008 0.000 0.975 251 N HN 0.168 nan 8.380 nan 0.000 0.451 252 D N 0.169 120.418 120.400 -0.252 0.000 2.389 252 D HA 0.197 4.851 4.640 0.024 0.000 0.206 252 D C 1.758 178.013 176.300 -0.076 0.000 1.055 252 D CA -0.140 53.796 54.000 -0.106 0.000 0.856 252 D CB 0.529 41.297 40.800 -0.054 0.000 0.957 252 D HN 0.275 nan 8.370 nan 0.000 0.509 253 I N 1.670 122.163 120.570 -0.127 0.000 2.286 253 I HA -0.233 3.952 4.170 0.024 0.000 0.248 253 I C 2.513 178.533 176.117 -0.162 0.000 1.115 253 I CA 1.008 62.213 61.300 -0.158 0.000 1.392 253 I CB -0.076 37.761 38.000 -0.272 0.000 1.065 253 I HN -0.082 nan 8.210 nan 0.000 0.418 254 A N 1.153 123.904 122.820 -0.115 0.000 1.969 254 A HA -0.196 4.138 4.320 0.024 0.000 0.218 254 A C 2.385 179.845 177.584 -0.207 0.000 1.169 254 A CA 1.718 53.667 52.037 -0.147 0.000 0.635 254 A CB -0.599 18.390 19.000 -0.018 0.000 0.810 254 A HN 0.588 nan 8.150 nan 0.000 0.445 255 M N -1.600 118.008 119.600 0.012 0.000 2.388 255 M HA 0.188 4.682 4.480 0.024 0.000 0.265 255 M C 1.502 177.933 176.300 0.218 0.000 1.088 255 M CA 1.326 56.756 55.300 0.217 0.000 1.134 255 M CB -0.372 32.450 32.600 0.371 0.000 1.384 255 M HN 0.189 nan 8.290 nan 0.000 0.447 256 L N 0.191 121.461 121.223 0.078 0.000 2.179 256 L HA -0.009 4.345 4.340 0.024 0.000 0.208 256 L C 2.511 179.389 176.870 0.015 0.000 1.096 256 L CA 0.709 55.589 54.840 0.068 0.000 0.779 256 L CB -0.551 41.537 42.059 0.048 0.000 0.922 256 L HN 0.357 nan 8.230 nan 0.000 0.443 257 S N 0.189 115.858 115.700 -0.050 0.000 2.371 257 S HA -0.094 4.390 4.470 0.024 0.000 0.224 257 S C 1.481 175.967 174.600 -0.191 0.000 1.029 257 S CA 1.315 59.475 58.200 -0.067 0.000 0.978 257 S CB -0.235 62.937 63.200 -0.046 0.000 0.833 257 S HN 0.462 nan 8.310 nan 0.000 0.466 258 N N -0.171 118.288 118.700 -0.403 0.000 2.398 258 N HA 0.238 4.992 4.740 0.024 0.000 0.188 258 N C -0.558 174.597 175.510 -0.592 0.000 1.122 258 N CA 0.250 52.931 53.050 -0.615 0.000 0.866 258 N CB 0.174 37.919 38.487 -1.237 0.000 0.970 258 N HN 0.206 nan 8.380 nan 0.000 0.462 259 F N 0.111 119.998 119.950 -0.106 0.000 2.523 259 F HA 0.391 4.933 4.527 0.025 0.000 0.329 259 F C 1.486 177.207 175.800 -0.131 0.000 1.061 259 F CA -1.107 56.866 58.000 -0.046 0.000 0.967 259 F CB 1.606 40.626 39.000 0.033 0.000 1.218 259 F HN -0.298 nan 8.300 nan 0.000 0.480 260 K N 0.826 121.242 120.400 0.026 0.000 2.099 260 K HA 0.011 4.345 4.320 0.024 0.000 0.203 260 K C -0.150 176.178 176.600 -0.454 0.000 1.047 260 K CA 1.012 57.108 56.287 -0.318 0.000 0.963 260 K CB -0.037 32.120 32.500 -0.572 0.000 0.759 260 K HN 0.556 nan 8.250 nan 0.000 0.451 261 Y N 2.007 122.337 120.300 0.050 0.000 2.812 261 Y HA 0.169 4.733 4.550 0.023 0.000 0.354 261 Y C -0.322 175.556 175.900 -0.037 0.000 1.276 261 Y CA -0.759 57.349 58.100 0.013 0.000 1.639 261 Y CB 0.111 38.681 38.460 0.184 0.000 1.741 261 Y HN -0.021 nan 8.280 nan 0.000 0.479 262 S N 0.483 116.047 115.700 -0.226 0.000 2.451 262 S HA 0.795 5.279 4.470 0.024 0.000 0.301 262 S C -0.988 173.345 174.600 -0.445 0.000 1.116 262 S CA -0.617 57.504 58.200 -0.131 0.000 1.093 262 S CB 0.945 64.134 63.200 -0.019 0.000 1.017 262 S HN 0.207 nan 8.310 nan 0.000 0.482 263 F N 1.030 121.013 119.950 0.056 0.000 2.547 263 F HA 0.700 5.241 4.527 0.024 0.000 0.316 263 F C 0.290 176.107 175.800 0.027 0.000 1.121 263 F CA -0.768 57.257 58.000 0.042 0.000 0.911 263 F CB 2.187 41.211 39.000 0.039 0.000 1.179 263 F HN 0.904 nan 8.300 nan 0.000 0.443 264 A N 2.802 125.721 122.820 0.165 0.000 2.292 264 A HA 0.741 5.075 4.320 0.024 0.000 0.319 264 A C -0.314 177.321 177.584 0.084 0.000 1.206 264 A CA -0.795 51.298 52.037 0.093 0.000 0.835 264 A CB 0.556 19.586 19.000 0.050 0.000 1.164 264 A HN 0.762 nan 8.150 nan 0.000 0.505 265 V N 0.627 120.564 119.914 0.038 0.000 3.139 265 V HA 0.363 4.497 4.120 0.024 0.000 0.307 265 V C 1.577 177.662 176.094 -0.016 0.000 1.095 265 V CA 0.296 62.598 62.300 0.004 0.000 1.160 265 V CB -0.243 31.555 31.823 -0.041 0.000 1.003 265 V HN 1.368 nan 8.190 nan 0.000 0.489 266 A N 2.803 125.609 122.820 -0.024 0.000 1.948 266 A HA -0.203 4.131 4.320 0.024 0.000 0.220 266 A C 1.783 179.346 177.584 -0.035 0.000 1.177 266 A CA 2.088 54.109 52.037 -0.027 0.000 0.636 266 A CB -0.985 17.991 19.000 -0.039 0.000 0.815 266 A HN 1.113 nan 8.150 nan 0.000 0.449 267 N N 0.232 118.890 118.700 -0.070 0.000 2.434 267 N HA 0.247 5.001 4.740 0.024 0.000 0.196 267 N C 0.543 175.972 175.510 -0.136 0.000 1.183 267 N CA 0.658 53.638 53.050 -0.117 0.000 0.849 267 N CB -0.326 38.025 38.487 -0.228 0.000 0.992 267 N HN 0.428 nan 8.380 nan 0.000 0.460 268 A N 0.865 123.634 122.820 -0.086 0.000 2.406 268 A HA 0.239 4.573 4.320 0.024 0.000 0.243 268 A C 0.546 178.127 177.584 -0.004 0.000 1.082 268 A CA -0.112 51.890 52.037 -0.058 0.000 0.786 268 A CB 0.060 19.046 19.000 -0.023 0.000 1.029 268 A HN 0.262 nan 8.150 nan 0.000 0.495 269 T N -0.498 114.072 114.554 0.026 0.000 2.898 269 T HA 0.124 4.488 4.350 0.024 0.000 0.301 269 T C 0.895 175.625 174.700 0.050 0.000 1.049 269 T CA -0.026 62.112 62.100 0.063 0.000 1.095 269 T CB 0.115 69.034 68.868 0.085 0.000 0.976 269 T HN 0.577 nan 8.240 nan 0.000 0.539 270 D N 1.755 122.185 120.400 0.051 0.000 2.133 270 D HA -0.109 4.545 4.640 0.024 0.000 0.195 270 D C 2.188 178.521 176.300 0.056 0.000 0.997 270 D CA 1.533 55.558 54.000 0.041 0.000 0.840 270 D CB -0.407 40.414 40.800 0.035 0.000 0.947 270 D HN 0.551 nan 8.370 nan 0.000 0.452 271 S N 0.050 115.799 115.700 0.081 0.000 2.356 271 S HA -0.165 4.319 4.470 0.024 0.000 0.223 271 S C 2.060 176.773 174.600 0.189 0.000 1.032 271 S CA 1.733 60.023 58.200 0.149 0.000 1.005 271 S CB -0.192 63.087 63.200 0.131 0.000 0.867 271 S HN 0.251 nan 8.310 nan 0.000 0.449 272 A N 1.188 124.069 122.820 0.102 0.000 1.933 272 A HA -0.056 4.278 4.320 0.024 0.000 0.218 272 A C 2.163 179.790 177.584 0.072 0.000 1.175 272 A CA 1.596 53.680 52.037 0.078 0.000 0.628 272 A CB -0.581 18.438 19.000 0.031 0.000 0.814 272 A HN 0.638 nan 8.150 nan 0.000 0.444 273 K N 0.282 120.712 120.400 0.049 0.000 2.097 273 K HA -0.135 4.199 4.320 0.024 0.000 0.206 273 K C 2.374 178.977 176.600 0.006 0.000 1.049 273 K CA 1.717 58.019 56.287 0.026 0.000 0.933 273 K CB -0.172 32.338 32.500 0.017 0.000 0.717 273 K HN 0.693 nan 8.250 nan 0.000 0.442 274 S N -0.029 115.669 115.700 -0.003 0.000 2.425 274 S HA -0.062 4.422 4.470 0.024 0.000 0.225 274 S C 1.775 176.293 174.600 -0.138 0.000 1.024 274 S CA 0.480 58.631 58.200 -0.082 0.000 0.951 274 S CB -0.339 62.785 63.200 -0.127 0.000 0.796 274 S HN 0.297 nan 8.310 nan 0.000 0.498 275 H N 1.907 120.956 119.070 -0.035 0.000 2.470 275 H HA 0.394 4.964 4.556 0.024 0.000 0.289 275 H C 1.408 176.697 175.328 -0.064 0.000 1.033 275 H CA 0.722 56.741 56.048 -0.049 0.000 1.331 275 H CB -0.334 29.403 29.762 -0.042 0.000 1.414 275 H HN 0.548 nan 8.280 nan 0.000 0.545 276 A N 1.072 123.915 122.820 0.038 0.000 2.346 276 A HA 0.074 4.409 4.320 0.024 0.000 0.252 276 A C 1.691 179.214 177.584 -0.102 0.000 1.089 276 A CA -0.205 51.811 52.037 -0.035 0.000 0.797 276 A CB 0.813 19.798 19.000 -0.024 0.000 1.047 276 A HN 0.253 nan 8.150 nan 0.000 0.494 277 K N -1.077 119.206 120.400 -0.195 0.000 2.116 277 K HA 0.006 4.340 4.320 0.024 0.000 0.203 277 K C -0.029 176.459 176.600 -0.188 0.000 1.052 277 K CA 1.297 57.452 56.287 -0.220 0.000 0.952 277 K CB -0.093 32.211 32.500 -0.325 0.000 0.729 277 K HN 0.683 nan 8.250 nan 0.000 0.446 278 C N 0.623 119.787 119.300 -0.227 0.000 2.811 278 C HA 0.422 4.897 4.460 0.024 0.000 0.352 278 C C -1.047 173.979 174.990 0.061 0.000 1.098 278 C CA -1.013 57.959 59.018 -0.077 0.000 1.295 278 C CB 1.069 28.766 27.740 -0.072 0.000 1.758 278 C HN 0.046 nan 8.230 nan 0.000 0.488 279 V N 7.038 127.002 119.914 0.083 0.000 2.498 279 V HA 0.324 4.458 4.120 0.024 0.000 0.279 279 V C 0.434 176.608 176.094 0.135 0.000 1.048 279 V CA -0.227 62.130 62.300 0.095 0.000 0.967 279 V CB 1.237 33.087 31.823 0.044 0.000 0.988 279 V HN 0.774 nan 8.190 nan 0.000 0.473 280 L N 7.594 128.901 121.223 0.139 0.000 2.439 280 L HA 0.243 4.597 4.340 0.024 0.000 0.269 280 L C -0.951 175.909 176.870 -0.018 0.000 1.179 280 L CA -1.159 53.739 54.840 0.097 0.000 0.828 280 L CB 0.825 42.927 42.059 0.071 0.000 1.106 280 L HN 0.497 nan 8.230 nan 0.000 0.467 281 P HA -0.005 nan 4.420 nan 0.000 0.245 281 P C -0.025 177.143 177.300 -0.221 0.000 1.212 281 P CA 0.575 63.592 63.100 -0.138 0.000 0.774 281 P CB 0.531 32.148 31.700 -0.138 0.000 0.999 282 V N 0.051 119.787 119.914 -0.298 0.000 2.823 282 V HA 0.484 4.618 4.120 0.024 0.000 0.312 282 V C -0.098 175.911 176.094 -0.141 0.000 1.072 282 V CA -0.658 61.472 62.300 -0.284 0.000 0.937 282 V CB 2.436 33.943 31.823 -0.526 0.000 1.013 282 V HN 0.130 nan 8.190 nan 0.000 0.430 283 S N 3.750 119.404 115.700 -0.077 0.000 2.730 283 S HA 0.391 4.875 4.470 0.024 0.000 0.284 283 S C 1.171 175.815 174.600 0.073 0.000 1.153 283 S CA 0.163 58.376 58.200 0.021 0.000 0.995 283 S CB 0.993 64.232 63.200 0.066 0.000 1.058 283 S HN 1.017 nan 8.310 nan 0.000 0.552 284 H N 1.585 120.595 119.070 -0.100 0.000 2.387 284 H HA -0.129 4.441 4.556 0.023 0.000 0.299 284 H C 1.936 177.194 175.328 -0.116 0.000 1.099 284 H CA 2.030 58.014 56.048 -0.106 0.000 1.315 284 H CB -0.749 28.943 29.762 -0.118 0.000 1.380 284 H HN 0.851 nan 8.280 nan 0.000 0.513 285 R N 1.243 121.460 120.500 -0.472 0.000 2.148 285 R HA -0.026 4.329 4.340 0.024 0.000 0.223 285 R C 1.366 177.547 176.300 -0.198 0.000 1.088 285 R CA 1.235 57.091 56.100 -0.406 0.000 0.985 285 R CB -0.347 29.705 30.300 -0.414 0.000 0.880 285 R HN 0.378 nan 8.270 nan 0.000 0.451 286 E N 0.764 120.886 120.200 -0.130 0.000 2.511 286 E HA 0.058 4.422 4.350 0.024 0.000 0.196 286 E C 0.102 176.652 176.600 -0.082 0.000 1.066 286 E CA 0.367 56.708 56.400 -0.099 0.000 0.871 286 E CB 0.265 29.907 29.700 -0.097 0.000 0.863 286 E HN 0.670 nan 8.360 nan 0.000 0.520 287 G N 0.967 109.719 108.800 -0.079 0.000 2.370 287 G HA2 -0.249 3.725 3.960 0.024 0.000 0.268 287 G HA3 -0.249 3.725 3.960 0.024 0.000 0.268 287 G C 0.663 175.559 174.900 -0.005 0.000 1.122 287 G CA 0.068 45.141 45.100 -0.045 0.000 0.963 287 G HN 0.353 nan 8.290 nan 0.000 0.500 288 A N -0.909 121.906 122.820 -0.008 0.000 1.968 288 A HA 0.292 4.626 4.320 0.024 0.000 0.217 288 A C 2.538 180.144 177.584 0.037 0.000 1.169 288 A CA 2.400 54.448 52.037 0.019 0.000 0.638 288 A CB -0.127 18.874 19.000 0.003 0.000 0.812 288 A HN 1.192 nan 8.150 nan 0.000 0.446 289 V N 0.006 119.918 119.914 -0.004 0.000 2.270 289 V HA -0.239 3.895 4.120 0.024 0.000 0.245 289 V C 3.075 179.123 176.094 -0.077 0.000 1.043 289 V CA 1.872 64.143 62.300 -0.047 0.000 1.014 289 V CB -1.419 30.382 31.823 -0.036 0.000 0.645 289 V HN 0.593 nan 8.190 nan 0.000 0.447 290 A N -0.526 122.272 122.820 -0.036 0.000 1.903 290 A HA -0.348 3.986 4.320 0.024 0.000 0.219 290 A C 2.192 179.745 177.584 -0.052 0.000 1.191 290 A CA 2.584 54.601 52.037 -0.033 0.000 0.638 290 A CB -1.003 18.000 19.000 0.004 0.000 0.823 290 A HN 0.684 nan 8.150 nan 0.000 0.451 291 Y N -0.213 120.011 120.300 -0.127 0.000 2.128 291 Y HA -0.187 4.377 4.550 0.023 0.000 0.284 291 Y C 2.070 177.842 175.900 -0.215 0.000 1.154 291 Y CA 2.070 60.086 58.100 -0.139 0.000 1.149 291 Y CB -0.325 38.068 38.460 -0.112 0.000 0.976 291 Y HN 0.264 nan 8.280 nan 0.000 0.505 292 L N 0.081 121.168 121.223 -0.226 0.000 2.044 292 L HA -0.130 4.224 4.340 0.024 0.000 0.205 292 L C 2.102 178.633 176.870 -0.565 0.000 1.075 292 L CA 1.607 56.178 54.840 -0.448 0.000 0.747 292 L CB -0.947 40.884 42.059 -0.381 0.000 0.903 292 L HN 0.353 nan 8.230 nan 0.000 0.435 293 L N 0.203 121.095 121.223 -0.551 0.000 2.083 293 L HA -0.218 4.137 4.340 0.024 0.000 0.209 293 L C 2.679 178.842 176.870 -1.178 0.000 1.083 293 L CA 1.696 55.984 54.840 -0.921 0.000 0.752 293 L CB -1.022 40.547 42.059 -0.817 0.000 0.899 293 L HN 0.430 nan 8.230 nan 0.000 0.433 294 K N 0.708 120.745 120.400 -0.605 0.000 2.063 294 K HA -0.199 4.135 4.320 0.024 0.000 0.208 294 K C 1.798 178.206 176.600 -0.320 0.000 1.048 294 K CA 1.250 57.362 56.287 -0.291 0.000 0.928 294 K CB -0.356 32.044 32.500 -0.165 0.000 0.713 294 K HN 0.322 nan 8.250 nan 0.000 0.442 295 K N 0.995 121.124 120.400 -0.452 0.000 2.217 295 K HA -0.011 4.323 4.320 0.024 0.000 0.202 295 K C 2.218 178.622 176.600 -0.327 0.000 1.051 295 K CA 0.929 56.989 56.287 -0.378 0.000 0.952 295 K CB -0.067 32.151 32.500 -0.469 0.000 0.736 295 K HN 0.011 nan 8.250 nan 0.000 0.453 296 V N 0.995 120.632 119.914 -0.461 0.000 2.379 296 V HA -0.196 3.938 4.120 0.024 0.000 0.245 296 V C 2.002 177.962 176.094 -0.224 0.000 1.044 296 V CA 1.496 63.551 62.300 -0.408 0.000 1.036 296 V CB -0.547 30.925 31.823 -0.585 0.000 0.664 296 V HN 0.083 nan 8.190 nan 0.000 0.453 297 F N 2.117 121.957 119.950 -0.183 0.000 2.134 297 F HA -0.145 4.395 4.527 0.022 0.000 0.299 297 F C 2.137 177.916 175.800 -0.035 0.000 1.097 297 F CA 1.427 59.382 58.000 -0.076 0.000 1.264 297 F CB -1.071 37.882 39.000 -0.078 0.000 1.001 297 F HN 0.482 nan 8.300 nan 0.000 0.479 298 D N -0.470 119.994 120.400 0.107 0.000 2.349 298 D HA -0.052 4.602 4.640 0.024 0.000 0.224 298 D C 1.740 178.050 176.300 0.017 0.000 1.029 298 D CA 0.368 54.397 54.000 0.049 0.000 0.879 298 D CB -0.915 39.892 40.800 0.013 0.000 0.906 298 D HN 0.265 nan 8.370 nan 0.000 0.528 299 L N -0.741 120.486 121.223 0.007 0.000 2.083 299 L HA -0.097 4.257 4.340 0.024 0.000 0.209 299 L C 1.784 178.673 176.870 0.030 0.000 1.083 299 L CA 0.956 55.798 54.840 0.002 0.000 0.752 299 L CB -0.417 41.630 42.059 -0.020 0.000 0.899 299 L HN 0.054 nan 8.230 nan 0.000 0.433 300 K N 0.000 120.441 120.400 0.069 0.000 2.780 300 K HA 0.000 4.334 4.320 0.024 0.000 0.191 300 K CA 0.000 56.323 56.287 0.060 0.000 0.838 300 K CB 0.000 32.555 32.500 0.092 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543