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 2gn8_1_A DATA FIRST_RESID 7 DATA SEQUENCE MLDNQTILIT GGTGSFGKCF VRKVLDTTNA KKIIVYSRDE LKQSEMAMEF DATA SEQUENCE NDPRMRFFIG DVRDLERLNY ALEGVDICIH AAALKHVPIA EYNPLECIKT DATA SEQUENCE NIMGASNVIN ACLKNAISQV IALSTDKAAN PINLYGATKL CSDKLFVSAN DATA SEQUENCE NFKGSSQTQF SVVRYGNVVG SRGSVVPFFK KLVQNKASEI PITDIRMTRF DATA SEQUENCE WITLDEGVSF VLKSLKRMHG GEIFVPKIPS MKMTDLAKAL APNTPTKIIG DATA SEQUENCE IRPGEKLHEV MIPKDESHLA LEFEDFFIIQ PTISFQTPKD YTLTKLHEKG DATA SEQUENCE QKVAPDFEYS SHNNNQWLEP DDLLKLL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.275 176.300 -0.041 0.000 1.140 7 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 7 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 8 L N 0.467 121.667 121.223 -0.040 0.000 2.700 8 L HA 0.222 4.564 4.340 0.005 0.000 0.234 8 L C 0.508 177.361 176.870 -0.028 0.000 1.156 8 L CA -0.171 54.651 54.840 -0.030 0.000 0.946 8 L CB -0.044 41.996 42.059 -0.032 0.000 1.216 8 L HN 0.787 nan 8.230 nan 0.000 0.493 9 D N 3.337 123.720 120.400 -0.029 0.000 2.659 9 D HA -0.186 4.457 4.640 0.005 0.000 0.264 9 D C 0.908 177.196 176.300 -0.020 0.000 1.329 9 D CA 0.681 54.666 54.000 -0.025 0.000 0.963 9 D CB 0.077 40.863 40.800 -0.024 0.000 1.136 9 D HN 0.449 nan 8.370 nan 0.000 0.554 10 N N 2.921 121.611 118.700 -0.018 0.000 2.714 10 N HA -0.277 4.465 4.740 0.005 0.000 0.250 10 N C -0.835 174.668 175.510 -0.012 0.000 1.117 10 N CA 0.969 54.010 53.050 -0.014 0.000 0.719 10 N CB -1.274 37.206 38.487 -0.012 0.000 1.081 10 N HN 0.618 nan 8.380 nan 0.000 0.557 11 Q N -0.338 119.454 119.800 -0.013 0.000 2.180 11 Q HA 0.451 4.794 4.340 0.005 0.000 0.241 11 Q C -0.313 175.684 176.000 -0.006 0.000 0.970 11 Q CA -0.337 55.459 55.803 -0.011 0.000 0.919 11 Q CB 1.105 29.835 28.738 -0.013 0.000 1.222 11 Q HN 0.247 nan 8.270 nan 0.000 0.482 12 T N 1.590 116.142 114.554 -0.004 0.000 2.771 12 T HA 0.529 4.882 4.350 0.005 0.000 0.281 12 T C -0.735 173.972 174.700 0.011 0.000 0.982 12 T CA -0.366 61.735 62.100 0.003 0.000 0.978 12 T CB 0.354 69.223 68.868 0.001 0.000 0.930 12 T HN 0.378 nan 8.240 nan 0.000 0.447 13 I N 4.204 124.790 120.570 0.027 0.000 2.569 13 I HA 0.699 4.872 4.170 0.005 0.000 0.296 13 I C -1.452 174.696 176.117 0.053 0.000 1.028 13 I CA -1.299 60.032 61.300 0.051 0.000 1.082 13 I CB 1.497 39.562 38.000 0.109 0.000 1.264 13 I HN 0.532 nan 8.210 nan 0.000 0.429 14 L N 7.899 129.148 121.223 0.042 0.000 2.385 14 L HA 0.633 4.976 4.340 0.005 0.000 0.273 14 L C -1.702 175.191 176.870 0.038 0.000 0.990 14 L CA -0.611 54.255 54.840 0.044 0.000 0.821 14 L CB 1.764 43.833 42.059 0.017 0.000 1.279 14 L HN 0.554 nan 8.230 nan 0.000 0.412 15 I N 3.523 124.130 120.570 0.061 0.000 2.411 15 I HA 0.303 4.475 4.170 0.005 0.000 0.284 15 I C 0.377 176.564 176.117 0.117 0.000 1.012 15 I CA -0.204 61.124 61.300 0.047 0.000 1.119 15 I CB 1.945 39.969 38.000 0.040 0.000 1.261 15 I HN 0.596 nan 8.210 nan 0.000 0.448 16 T N 1.860 116.493 114.554 0.132 0.000 2.918 16 T HA 0.479 4.831 4.350 0.005 0.000 0.302 16 T C 1.112 175.905 174.700 0.156 0.000 1.045 16 T CA 0.018 62.258 62.100 0.232 0.000 1.114 16 T CB 1.122 70.175 68.868 0.309 0.000 0.965 16 T HN 1.246 nan 8.240 nan 0.000 0.540 17 G N 1.501 110.411 108.800 0.182 0.000 2.249 17 G HA2 -0.169 3.794 3.960 0.005 0.000 0.273 17 G HA3 -0.169 3.794 3.960 0.005 0.000 0.273 17 G C 0.955 175.930 174.900 0.124 0.000 1.036 17 G CA 0.203 45.375 45.100 0.120 0.000 0.824 17 G HN 1.458 nan 8.290 nan 0.000 0.504 18 G N -0.487 108.392 108.800 0.132 0.000 2.559 18 G HA2 0.126 4.089 3.960 0.005 0.000 0.216 18 G HA3 0.126 4.089 3.960 0.005 0.000 0.216 18 G C 1.611 176.564 174.900 0.087 0.000 1.126 18 G CA 1.888 47.050 45.100 0.103 0.000 0.778 18 G HN 1.351 nan 8.290 nan 0.000 0.543 19 T N -1.924 112.695 114.554 0.109 0.000 3.129 19 T HA 0.388 4.741 4.350 0.005 0.000 0.251 19 T C 1.359 176.122 174.700 0.105 0.000 1.117 19 T CA 0.264 62.428 62.100 0.107 0.000 1.034 19 T CB 0.599 69.533 68.868 0.111 0.000 0.968 19 T HN 0.217 nan 8.240 nan 0.000 0.526 20 G N 0.732 109.602 108.800 0.117 0.000 2.563 20 G HA2 0.404 4.367 3.960 0.005 0.000 0.283 20 G HA3 0.404 4.367 3.960 0.005 0.000 0.283 20 G C 0.895 175.884 174.900 0.148 0.000 1.309 20 G CA -0.232 44.944 45.100 0.126 0.000 1.022 20 G HN 0.179 nan 8.290 nan 0.000 0.501 21 S N -0.727 115.068 115.700 0.157 0.000 2.359 21 S HA -0.202 4.270 4.470 0.005 0.000 0.222 21 S C 1.919 176.634 174.600 0.191 0.000 1.038 21 S CA 1.881 60.181 58.200 0.165 0.000 1.051 21 S CB -0.524 62.777 63.200 0.168 0.000 0.944 21 S HN 0.504 nan 8.310 nan 0.000 0.433 22 F N 2.415 122.434 119.950 0.115 0.000 2.095 22 F HA -0.086 4.444 4.527 0.005 0.000 0.298 22 F C 2.321 178.209 175.800 0.147 0.000 1.104 22 F CA 1.496 59.578 58.000 0.137 0.000 1.232 22 F CB -1.073 37.996 39.000 0.114 0.000 0.987 22 F HN 0.229 nan 8.300 nan 0.000 0.475 23 G N 0.389 109.338 108.800 0.248 0.000 2.491 23 G HA2 -0.327 3.635 3.960 0.005 0.000 0.218 23 G HA3 -0.327 3.635 3.960 0.005 0.000 0.218 23 G C 1.756 176.681 174.900 0.042 0.000 1.180 23 G CA 1.194 46.381 45.100 0.145 0.000 0.774 23 G HN 0.380 nan 8.290 nan 0.000 0.562 24 K N -0.656 119.777 120.400 0.055 0.000 2.097 24 K HA -0.055 4.268 4.320 0.005 0.000 0.205 24 K C 2.558 179.245 176.600 0.145 0.000 1.050 24 K CA 0.965 57.300 56.287 0.080 0.000 0.938 24 K CB -0.443 32.178 32.500 0.202 0.000 0.718 24 K HN 0.369 nan 8.250 nan 0.000 0.442 25 C N 0.619 119.953 119.300 0.057 0.000 2.446 25 C HA -0.100 4.362 4.460 0.005 0.000 0.277 25 C C 2.422 177.372 174.990 -0.066 0.000 1.275 25 C CA 0.348 59.369 59.018 0.005 0.000 1.727 25 C CB -0.987 26.725 27.740 -0.047 0.000 2.010 25 C HN 0.475 nan 8.230 nan 0.000 0.486 26 F N 1.121 120.861 119.950 -0.350 0.000 2.102 26 F HA -0.071 4.459 4.527 0.005 0.000 0.298 26 F C 2.162 177.875 175.800 -0.145 0.000 1.105 26 F CA 2.190 59.978 58.000 -0.353 0.000 1.239 26 F CB -0.462 38.215 39.000 -0.538 0.000 0.991 26 F HN 0.088 nan 8.300 nan 0.000 0.474 27 V N 0.602 120.532 119.914 0.028 0.000 2.343 27 V HA -0.305 3.818 4.120 0.005 0.000 0.247 27 V C 2.490 178.613 176.094 0.048 0.000 1.051 27 V CA 2.157 64.439 62.300 -0.029 0.000 1.036 27 V CB -0.749 30.944 31.823 -0.217 0.000 0.654 27 V HN 0.245 nan 8.190 nan 0.000 0.451 28 R N 1.022 121.641 120.500 0.198 0.000 2.073 28 R HA -0.168 4.175 4.340 0.005 0.000 0.234 28 R C 2.156 178.452 176.300 -0.005 0.000 1.134 28 R CA 1.863 58.087 56.100 0.206 0.000 0.952 28 R CB -0.649 29.756 30.300 0.174 0.000 0.850 28 R HN 0.346 nan 8.270 nan 0.000 0.433 29 K N -0.420 119.910 120.400 -0.116 0.000 2.057 29 K HA -0.022 4.300 4.320 0.005 0.000 0.207 29 K C 1.858 178.316 176.600 -0.236 0.000 1.049 29 K CA 1.634 57.806 56.287 -0.190 0.000 0.931 29 K CB -0.419 31.920 32.500 -0.269 0.000 0.714 29 K HN 0.095 nan 8.250 nan 0.000 0.440 30 V N 0.878 120.585 119.914 -0.346 0.000 2.427 30 V HA -0.211 3.912 4.120 0.005 0.000 0.248 30 V C 2.246 178.256 176.094 -0.140 0.000 1.051 30 V CA 1.588 63.708 62.300 -0.299 0.000 1.048 30 V CB -0.398 31.209 31.823 -0.360 0.000 0.666 30 V HN 0.253 nan 8.190 nan 0.000 0.456 31 L N -0.226 120.950 121.223 -0.078 0.000 2.056 31 L HA -0.156 4.187 4.340 0.005 0.000 0.207 31 L C 2.278 179.128 176.870 -0.033 0.000 1.078 31 L CA 1.568 56.395 54.840 -0.022 0.000 0.749 31 L CB -0.591 41.497 42.059 0.049 0.000 0.901 31 L HN 0.334 nan 8.230 nan 0.000 0.433 32 D N -1.212 119.161 120.400 -0.045 0.000 2.194 32 D HA -0.096 4.546 4.640 0.005 0.000 0.204 32 D C 1.958 178.224 176.300 -0.056 0.000 0.964 32 D CA 1.677 55.650 54.000 -0.046 0.000 0.846 32 D CB 0.046 40.819 40.800 -0.046 0.000 0.962 32 D HN 0.359 nan 8.370 nan 0.000 0.490 33 T N -2.746 111.761 114.554 -0.078 0.000 3.044 33 T HA 0.181 4.534 4.350 0.005 0.000 0.260 33 T C 0.723 175.377 174.700 -0.078 0.000 1.019 33 T CA -0.070 61.984 62.100 -0.077 0.000 0.921 33 T CB 0.209 69.023 68.868 -0.090 0.000 1.053 33 T HN 0.102 nan 8.240 nan 0.000 0.533 34 T N -1.025 113.482 114.554 -0.079 0.000 2.838 34 T HA 0.505 4.858 4.350 0.005 0.000 0.292 34 T C -0.625 174.045 174.700 -0.051 0.000 1.113 34 T CA -0.926 61.133 62.100 -0.069 0.000 1.008 34 T CB 1.523 70.340 68.868 -0.086 0.000 1.259 34 T HN -0.106 nan 8.240 nan 0.000 0.520 35 N N 0.671 119.346 118.700 -0.041 0.000 2.380 35 N HA 0.363 5.106 4.740 0.005 0.000 0.255 35 N C 0.324 175.818 175.510 -0.026 0.000 1.158 35 N CA -0.201 52.831 53.050 -0.030 0.000 0.878 35 N CB 0.576 39.048 38.487 -0.025 0.000 1.138 35 N HN 0.899 nan 8.380 nan 0.000 0.509 36 A N 1.285 124.087 122.820 -0.031 0.000 2.565 36 A HA -0.042 4.280 4.320 0.005 0.000 0.237 36 A C 1.459 179.034 177.584 -0.016 0.000 1.053 36 A CA 0.091 52.114 52.037 -0.022 0.000 0.755 36 A CB 0.363 19.349 19.000 -0.024 0.000 0.980 36 A HN 0.438 nan 8.150 nan 0.000 0.506 37 K N 1.353 121.746 120.400 -0.011 0.000 2.243 37 K HA 0.088 4.411 4.320 0.005 0.000 0.201 37 K C 0.505 177.101 176.600 -0.008 0.000 1.051 37 K CA 1.218 57.500 56.287 -0.008 0.000 0.970 37 K CB 0.133 32.629 32.500 -0.006 0.000 0.755 37 K HN 0.520 nan 8.250 nan 0.000 0.465 38 K N 0.818 121.213 120.400 -0.008 0.000 2.543 38 K HA 0.361 4.684 4.320 0.005 0.000 0.255 38 K C -1.839 174.753 176.600 -0.014 0.000 0.934 38 K CA -0.601 55.678 56.287 -0.013 0.000 0.810 38 K CB 1.689 34.185 32.500 -0.006 0.000 1.315 38 K HN 0.081 nan 8.250 nan 0.000 0.433 39 I N 5.855 126.401 120.570 -0.039 0.000 2.410 39 I HA 0.373 4.545 4.170 0.005 0.000 0.286 39 I C -0.541 175.511 176.117 -0.108 0.000 1.009 39 I CA -0.773 60.500 61.300 -0.045 0.000 1.111 39 I CB 1.540 39.507 38.000 -0.055 0.000 1.262 39 I HN 0.452 nan 8.210 nan 0.000 0.443 40 I N 6.619 127.161 120.570 -0.046 0.000 2.336 40 I HA 0.346 4.518 4.170 0.005 0.000 0.292 40 I C -0.271 175.830 176.117 -0.027 0.000 0.991 40 I CA -0.877 60.403 61.300 -0.032 0.000 1.227 40 I CB 1.831 39.922 38.000 0.152 0.000 1.366 40 I HN 0.189 nan 8.210 nan 0.000 0.466 41 V N 7.071 126.893 119.914 -0.154 0.000 2.407 41 V HA 0.207 4.330 4.120 0.005 0.000 0.278 41 V C -0.893 175.317 176.094 0.193 0.000 1.037 41 V CA -0.528 61.741 62.300 -0.052 0.000 0.900 41 V CB 1.229 32.906 31.823 -0.243 0.000 0.983 41 V HN 0.497 nan 8.190 nan 0.000 0.459 42 Y N 5.381 125.748 120.300 0.112 0.000 2.338 42 Y HA 0.664 5.217 4.550 0.005 0.000 0.328 42 Y C 0.152 176.133 175.900 0.135 0.000 0.965 42 Y CA -0.086 58.109 58.100 0.158 0.000 1.208 42 Y CB 1.409 39.939 38.460 0.116 0.000 1.132 42 Y HN 0.783 nan 8.280 nan 0.000 0.469 43 S N 4.072 119.727 115.700 -0.075 0.000 2.636 43 S HA 0.502 4.975 4.470 0.005 0.000 0.268 43 S C -0.139 174.401 174.600 -0.100 0.000 1.159 43 S CA -1.162 57.025 58.200 -0.022 0.000 0.815 43 S CB 1.872 65.119 63.200 0.079 0.000 1.130 43 S HN 0.712 nan 8.310 nan 0.000 0.471 44 R N -0.016 120.462 120.500 -0.038 0.000 2.112 44 R HA 0.199 4.542 4.340 0.005 0.000 0.216 44 R C -0.311 175.982 176.300 -0.011 0.000 1.080 44 R CA 0.671 56.749 56.100 -0.036 0.000 0.996 44 R CB -0.355 29.941 30.300 -0.008 0.000 0.902 44 R HN 0.665 nan 8.270 nan 0.000 0.449 45 D N 1.864 122.268 120.400 0.008 0.000 2.339 45 D HA -0.042 4.601 4.640 0.005 0.000 0.256 45 D C 0.898 177.199 176.300 0.003 0.000 1.214 45 D CA -0.074 53.931 54.000 0.008 0.000 0.877 45 D CB 0.948 41.758 40.800 0.017 0.000 1.111 45 D HN 0.269 nan 8.370 nan 0.000 0.478 46 E N 3.284 123.480 120.200 -0.007 0.000 2.204 46 E HA -0.206 4.147 4.350 0.005 0.000 0.194 46 E C 1.656 178.236 176.600 -0.032 0.000 0.989 46 E CA 0.372 56.760 56.400 -0.020 0.000 0.824 46 E CB -0.112 29.577 29.700 -0.018 0.000 0.756 46 E HN 0.421 nan 8.360 nan 0.000 0.477 47 L N 1.475 122.687 121.223 -0.019 0.000 1.988 47 L HA -0.099 4.244 4.340 0.005 0.000 0.207 47 L C 2.185 179.042 176.870 -0.021 0.000 1.071 47 L CA 1.957 56.786 54.840 -0.019 0.000 0.744 47 L CB -0.369 41.686 42.059 -0.006 0.000 0.893 47 L HN -0.072 nan 8.230 nan 0.000 0.433 48 K N -0.953 119.446 120.400 -0.002 0.000 2.097 48 K HA -0.186 4.136 4.320 0.005 0.000 0.206 48 K C 2.113 178.705 176.600 -0.013 0.000 1.049 48 K CA 1.701 57.995 56.287 0.013 0.000 0.933 48 K CB -0.147 32.378 32.500 0.041 0.000 0.717 48 K HN 0.524 nan 8.250 nan 0.000 0.442 49 Q N -0.015 119.760 119.800 -0.042 0.000 2.123 49 Q HA -0.114 4.228 4.340 0.005 0.000 0.199 49 Q C 2.265 178.041 176.000 -0.374 0.000 0.966 49 Q CA 1.663 57.373 55.803 -0.156 0.000 0.845 49 Q CB 0.036 28.734 28.738 -0.067 0.000 0.907 49 Q HN 0.369 nan 8.270 nan 0.000 0.439 50 S N 0.763 116.331 115.700 -0.220 0.000 2.383 50 S HA -0.140 4.333 4.470 0.005 0.000 0.227 50 S C 1.676 176.180 174.600 -0.161 0.000 1.026 50 S CA 0.908 58.983 58.200 -0.210 0.000 0.981 50 S CB -0.192 62.938 63.200 -0.116 0.000 0.818 50 S HN 0.324 nan 8.310 nan 0.000 0.472 51 E N 0.804 120.950 120.200 -0.090 0.000 2.107 51 E HA -0.048 4.305 4.350 0.005 0.000 0.191 51 E C 2.075 178.681 176.600 0.011 0.000 0.982 51 E CA 1.127 57.510 56.400 -0.028 0.000 0.809 51 E CB -0.268 29.436 29.700 0.007 0.000 0.756 51 E HN 0.597 nan 8.360 nan 0.000 0.459 52 M N 0.782 120.380 119.600 -0.002 0.000 2.175 52 M HA -0.092 4.391 4.480 0.005 0.000 0.264 52 M C 2.274 178.661 176.300 0.146 0.000 1.063 52 M CA 1.355 56.743 55.300 0.148 0.000 1.119 52 M CB 0.007 32.702 32.600 0.159 0.000 1.377 52 M HN 0.107 nan 8.290 nan 0.000 0.415 53 A N 0.611 123.252 122.820 -0.298 0.000 1.902 53 A HA -0.195 4.128 4.320 0.005 0.000 0.217 53 A C 2.040 179.636 177.584 0.020 0.000 1.181 53 A CA 1.918 53.788 52.037 -0.279 0.000 0.623 53 A CB -0.673 17.963 19.000 -0.607 0.000 0.818 53 A HN 0.625 nan 8.150 nan 0.000 0.443 54 M N -1.345 118.248 119.600 -0.012 0.000 2.175 54 M HA -0.119 4.364 4.480 0.005 0.000 0.264 54 M C 2.177 178.511 176.300 0.056 0.000 1.063 54 M CA 1.661 56.972 55.300 0.018 0.000 1.119 54 M CB -0.321 32.275 32.600 -0.007 0.000 1.377 54 M HN 0.582 nan 8.290 nan 0.000 0.415 55 E N 0.288 120.555 120.200 0.112 0.000 2.047 55 E HA -0.110 4.243 4.350 0.005 0.000 0.191 55 E C -0.168 176.430 176.600 -0.005 0.000 0.987 55 E CA 0.881 57.324 56.400 0.070 0.000 0.799 55 E CB 0.282 30.091 29.700 0.181 0.000 0.752 55 E HN 0.336 nan 8.360 nan 0.000 0.449 56 F N 1.410 121.409 119.950 0.083 0.000 2.461 56 F HA 0.209 4.739 4.527 0.005 0.000 0.321 56 F C -0.019 175.847 175.800 0.110 0.000 1.203 56 F CA -0.718 57.345 58.000 0.104 0.000 1.238 56 F CB 0.117 39.214 39.000 0.161 0.000 1.528 56 F HN -0.147 nan 8.300 nan 0.000 0.554 57 N N 2.284 121.086 118.700 0.170 0.000 2.819 57 N HA -0.020 4.723 4.740 0.005 0.000 0.284 57 N C -1.159 174.416 175.510 0.110 0.000 1.196 57 N CA 0.314 53.438 53.050 0.123 0.000 1.114 57 N CB -0.116 38.406 38.487 0.058 0.000 1.437 57 N HN 0.285 nan 8.380 nan 0.000 0.518 58 D N 1.878 122.368 120.400 0.150 0.000 2.863 58 D HA 0.234 4.877 4.640 0.005 0.000 0.245 58 D C -1.955 174.401 176.300 0.094 0.000 1.211 58 D CA -1.766 52.298 54.000 0.108 0.000 0.888 58 D CB 2.313 43.187 40.800 0.124 0.000 1.483 58 D HN 0.231 nan 8.370 nan 0.000 0.533 59 P HA -0.087 nan 4.420 nan 0.000 0.226 59 P C 0.895 178.212 177.300 0.029 0.000 1.146 59 P CA 0.480 63.606 63.100 0.044 0.000 0.773 59 P CB 0.444 32.162 31.700 0.029 0.000 0.772 60 R N -1.736 118.781 120.500 0.028 0.000 2.275 60 R HA 0.157 4.499 4.340 0.005 0.000 0.199 60 R C 0.976 177.265 176.300 -0.019 0.000 0.989 60 R CA 0.171 56.275 56.100 0.006 0.000 1.016 60 R CB -0.097 30.208 30.300 0.008 0.000 0.918 60 R HN 0.235 nan 8.270 nan 0.000 0.473 61 M N 0.552 120.147 119.600 -0.009 0.000 2.288 61 M HA 0.257 4.740 4.480 0.005 0.000 0.334 61 M C -0.038 176.182 176.300 -0.134 0.000 1.150 61 M CA -0.051 55.184 55.300 -0.109 0.000 1.118 61 M CB 1.230 33.816 32.600 -0.024 0.000 1.501 61 M HN -0.115 nan 8.290 nan 0.000 0.462 62 R N 1.404 121.702 120.500 -0.337 0.000 2.548 62 R HA 0.571 4.913 4.340 0.005 0.000 0.280 62 R C -2.144 173.869 176.300 -0.479 0.000 1.061 62 R CA -0.361 55.578 56.100 -0.269 0.000 0.915 62 R CB 1.480 31.654 30.300 -0.210 0.000 1.210 62 R HN 0.494 nan 8.270 nan 0.000 0.442 63 F N 4.321 124.158 119.950 -0.187 0.000 2.467 63 F HA 0.507 5.036 4.527 0.005 0.000 0.336 63 F C -0.660 175.022 175.800 -0.197 0.000 1.123 63 F CA -0.512 57.421 58.000 -0.112 0.000 0.964 63 F CB 1.475 40.436 39.000 -0.066 0.000 1.136 63 F HN 0.315 nan 8.300 nan 0.000 0.447 64 F N 4.230 124.279 119.950 0.165 0.000 2.449 64 F HA 0.464 4.993 4.527 0.005 0.000 0.342 64 F C -0.135 175.644 175.800 -0.034 0.000 1.127 64 F CA -0.965 57.099 58.000 0.107 0.000 0.975 64 F CB 1.152 40.259 39.000 0.179 0.000 1.146 64 F HN 0.151 nan 8.300 nan 0.000 0.444 65 I N 3.206 123.867 120.570 0.152 0.000 2.471 65 I HA 0.479 4.651 4.170 0.005 0.000 0.286 65 I C 0.500 176.525 176.117 -0.154 0.000 1.079 65 I CA 0.216 61.510 61.300 -0.010 0.000 1.398 65 I CB 0.380 38.392 38.000 0.020 0.000 1.403 65 I HN 0.707 nan 8.210 nan 0.000 0.530 66 G N 5.588 114.138 108.800 -0.416 0.000 2.519 66 G HA2 0.231 4.193 3.960 0.005 0.000 0.292 66 G HA3 0.231 4.193 3.960 0.005 0.000 0.292 66 G C -2.028 172.599 174.900 -0.456 0.000 1.507 66 G CA -0.541 44.219 45.100 -0.566 0.000 0.806 66 G HN 0.462 nan 8.290 nan 0.000 0.523 67 D N 0.199 120.569 120.400 -0.050 0.000 2.256 67 D HA 0.355 4.998 4.640 0.005 0.000 0.246 67 D C 1.686 178.182 176.300 0.327 0.000 1.042 67 D CA -0.341 53.731 54.000 0.120 0.000 0.841 67 D CB 2.277 43.122 40.800 0.075 0.000 1.223 67 D HN 0.515 nan 8.370 nan 0.000 0.470 68 V N 2.263 122.374 119.914 0.328 0.000 3.444 68 V HA 0.035 4.158 4.120 0.005 0.000 0.271 68 V C 1.615 177.788 176.094 0.132 0.000 1.188 68 V CA 0.815 63.269 62.300 0.256 0.000 1.168 68 V CB -0.643 31.333 31.823 0.255 0.000 0.810 68 V HN 0.420 nan 8.190 nan 0.000 0.500 69 R N 0.493 121.063 120.500 0.117 0.000 2.297 69 R HA 0.158 4.500 4.340 0.005 0.000 0.197 69 R C 0.437 176.769 176.300 0.053 0.000 0.943 69 R CA 0.401 56.541 56.100 0.066 0.000 1.038 69 R CB 0.030 30.364 30.300 0.057 0.000 0.957 69 R HN 0.448 nan 8.270 nan 0.000 0.484 70 D N 1.077 121.527 120.400 0.084 0.000 2.485 70 D HA 0.010 4.653 4.640 0.005 0.000 0.229 70 D C 0.746 177.082 176.300 0.060 0.000 1.101 70 D CA -0.268 53.775 54.000 0.072 0.000 0.906 70 D CB 1.181 42.040 40.800 0.098 0.000 1.019 70 D HN -0.072 nan 8.370 nan 0.000 0.516 71 L N 4.208 125.441 121.223 0.016 0.000 2.042 71 L HA -0.101 4.242 4.340 0.005 0.000 0.210 71 L C 1.984 178.852 176.870 -0.004 0.000 1.076 71 L CA 1.946 56.778 54.840 -0.014 0.000 0.749 71 L CB -0.412 41.627 42.059 -0.034 0.000 0.893 71 L HN 0.506 nan 8.230 nan 0.000 0.432 72 E N -0.783 119.423 120.200 0.010 0.000 2.085 72 E HA -0.321 4.032 4.350 0.005 0.000 0.194 72 E C 2.327 178.956 176.600 0.048 0.000 0.994 72 E CA 1.130 57.540 56.400 0.017 0.000 0.801 72 E CB -0.106 29.598 29.700 0.007 0.000 0.743 72 E HN 0.334 nan 8.360 nan 0.000 0.453 73 R N 0.667 121.212 120.500 0.076 0.000 2.075 73 R HA -0.051 4.292 4.340 0.005 0.000 0.232 73 R C 2.349 178.738 176.300 0.149 0.000 1.126 73 R CA 1.215 57.402 56.100 0.145 0.000 0.963 73 R CB -0.646 29.769 30.300 0.191 0.000 0.858 73 R HN 0.278 nan 8.270 nan 0.000 0.435 74 L N 0.035 121.287 121.223 0.048 0.000 2.056 74 L HA -0.132 4.211 4.340 0.005 0.000 0.207 74 L C 2.009 178.797 176.870 -0.136 0.000 1.078 74 L CA 1.766 56.501 54.840 -0.174 0.000 0.749 74 L CB -0.501 41.425 42.059 -0.222 0.000 0.901 74 L HN 0.374 nan 8.230 nan 0.000 0.433 75 N N -1.167 117.502 118.700 -0.052 0.000 2.094 75 N HA -0.288 4.455 4.740 0.005 0.000 0.191 75 N C 1.851 177.355 175.510 -0.010 0.000 1.023 75 N CA 1.464 54.495 53.050 -0.033 0.000 0.857 75 N CB -0.147 38.341 38.487 0.003 0.000 1.013 75 N HN 0.254 nan 8.380 nan 0.000 0.426 76 Y N 1.339 121.572 120.300 -0.112 0.000 2.184 76 Y HA -0.011 4.541 4.550 0.005 0.000 0.290 76 Y C 2.281 178.034 175.900 -0.245 0.000 1.129 76 Y CA 1.302 59.327 58.100 -0.125 0.000 1.144 76 Y CB -0.532 37.873 38.460 -0.090 0.000 0.995 76 Y HN 0.007 nan 8.280 nan 0.000 0.513 77 A N -0.051 122.523 122.820 -0.411 0.000 2.019 77 A HA -0.105 4.218 4.320 0.005 0.000 0.219 77 A C 2.015 179.316 177.584 -0.471 0.000 1.164 77 A CA 1.553 53.104 52.037 -0.809 0.000 0.644 77 A CB -1.047 17.579 19.000 -0.623 0.000 0.805 77 A HN 0.525 nan 8.150 nan 0.000 0.449 78 L N 0.069 121.107 121.223 -0.308 0.000 2.612 78 L HA 0.058 4.401 4.340 0.005 0.000 0.230 78 L C 0.906 177.686 176.870 -0.150 0.000 1.140 78 L CA -0.255 54.466 54.840 -0.198 0.000 0.896 78 L CB -0.024 41.933 42.059 -0.169 0.000 1.065 78 L HN 0.335 nan 8.230 nan 0.000 0.447 79 E N 1.149 121.237 120.200 -0.188 0.000 2.415 79 E HA 0.025 4.378 4.350 0.005 0.000 0.263 79 E C 1.022 177.568 176.600 -0.090 0.000 0.995 79 E CA 0.876 57.196 56.400 -0.133 0.000 0.915 79 E CB 0.793 30.390 29.700 -0.172 0.000 0.951 79 E HN 0.345 nan 8.360 nan 0.000 0.449 80 G N 3.247 112.013 108.800 -0.056 0.000 2.155 80 G HA2 -0.250 3.712 3.960 0.005 0.000 0.257 80 G HA3 -0.250 3.712 3.960 0.005 0.000 0.257 80 G C 0.171 175.053 174.900 -0.029 0.000 0.983 80 G CA 0.357 45.437 45.100 -0.035 0.000 0.676 80 G HN 0.448 nan 8.290 nan 0.000 0.528 81 V N 0.676 120.566 119.914 -0.040 0.000 2.567 81 V HA 0.397 4.519 4.120 0.005 0.000 0.289 81 V C 0.914 176.986 176.094 -0.035 0.000 1.049 81 V CA 0.045 62.325 62.300 -0.033 0.000 0.969 81 V CB 1.682 33.479 31.823 -0.043 0.000 0.995 81 V HN 0.243 nan 8.190 nan 0.000 0.471 82 D N 2.632 123.015 120.400 -0.028 0.000 2.394 82 D HA 0.268 4.911 4.640 0.005 0.000 0.226 82 D C 0.269 176.543 176.300 -0.044 0.000 0.990 82 D CA 0.967 54.947 54.000 -0.035 0.000 0.902 82 D CB 1.084 41.869 40.800 -0.026 0.000 1.038 82 D HN 0.359 nan 8.370 nan 0.000 0.499 83 I N 0.703 121.257 120.570 -0.027 0.000 2.498 83 I HA 0.228 4.401 4.170 0.005 0.000 0.290 83 I C -0.864 175.242 176.117 -0.018 0.000 1.032 83 I CA -0.732 60.551 61.300 -0.027 0.000 1.073 83 I CB 3.099 41.101 38.000 0.003 0.000 1.251 83 I HN -0.048 nan 8.210 nan 0.000 0.426 84 C N 7.969 127.247 119.300 -0.037 0.000 2.340 84 C HA 0.612 5.075 4.460 0.005 0.000 0.323 84 C C -0.577 174.389 174.990 -0.039 0.000 1.260 84 C CA -0.447 58.554 59.018 -0.027 0.000 1.464 84 C CB 0.211 27.938 27.740 -0.021 0.000 2.156 84 C HN 0.549 nan 8.230 nan 0.000 0.476 85 I N 6.005 126.537 120.570 -0.064 0.000 2.330 85 I HA 0.254 4.427 4.170 0.005 0.000 0.289 85 I C 0.004 176.081 176.117 -0.066 0.000 1.001 85 I CA -0.039 61.173 61.300 -0.147 0.000 1.193 85 I CB 0.795 38.578 38.000 -0.362 0.000 1.345 85 I HN 0.770 nan 8.210 nan 0.000 0.461 86 H N 6.360 125.314 119.070 -0.193 0.000 2.741 86 H HA 0.598 5.157 4.556 0.005 0.000 0.282 86 H C 0.191 175.407 175.328 -0.187 0.000 1.122 86 H CA -0.353 55.614 56.048 -0.136 0.000 1.293 86 H CB 1.045 30.753 29.762 -0.090 0.000 1.415 86 H HN 0.663 nan 8.280 nan 0.000 0.472 87 A N 3.970 126.569 122.820 -0.368 0.000 2.469 87 A HA 0.544 4.866 4.320 0.005 0.000 0.245 87 A C 0.894 178.307 177.584 -0.286 0.000 1.221 87 A CA 0.223 52.032 52.037 -0.379 0.000 0.946 87 A CB -0.049 18.817 19.000 -0.225 0.000 1.049 87 A HN 0.729 nan 8.150 nan 0.000 0.529 88 A N 0.505 123.139 122.820 -0.310 0.000 2.450 88 A HA 0.671 4.994 4.320 0.005 0.000 0.255 88 A C 0.394 177.909 177.584 -0.116 0.000 1.096 88 A CA 0.673 52.656 52.037 -0.091 0.000 0.778 88 A CB -0.116 18.950 19.000 0.111 0.000 1.031 88 A HN 1.853 nan 8.150 nan 0.000 0.494 89 A N 1.832 124.647 122.820 -0.008 0.000 2.567 89 A HA 0.594 4.917 4.320 0.005 0.000 0.291 89 A C -1.428 176.190 177.584 0.057 0.000 1.048 89 A CA -0.580 51.482 52.037 0.042 0.000 0.661 89 A CB 0.434 19.462 19.000 0.047 0.000 1.288 89 A HN 0.861 nan 8.150 nan 0.000 0.424 90 L N 1.357 122.630 121.223 0.085 0.000 2.298 90 L HA 0.495 4.838 4.340 0.005 0.000 0.284 90 L C 0.990 177.848 176.870 -0.019 0.000 1.013 90 L CA -0.336 54.531 54.840 0.044 0.000 0.824 90 L CB 1.678 43.777 42.059 0.067 0.000 1.221 90 L HN 1.003 nan 8.230 nan 0.000 0.418 91 K N 1.126 121.411 120.400 -0.191 0.000 2.402 91 K HA 0.117 4.440 4.320 0.005 0.000 0.204 91 K C 0.610 176.820 176.600 -0.650 0.000 1.056 91 K CA -0.421 55.439 56.287 -0.711 0.000 1.069 91 K CB 0.440 32.653 32.500 -0.479 0.000 0.888 91 K HN 0.404 nan 8.250 nan 0.000 0.546 92 H N 2.391 121.258 119.070 -0.339 0.000 3.086 92 H HA 0.068 4.626 4.556 0.005 0.000 0.265 92 H C 1.139 176.358 175.328 -0.181 0.000 1.092 92 H CA 0.034 55.952 56.048 -0.217 0.000 1.487 92 H CB 0.880 30.575 29.762 -0.111 0.000 1.514 92 H HN -0.068 nan 8.280 nan 0.000 0.497 93 V N 8.030 127.848 119.914 -0.160 0.000 2.231 93 V HA -0.220 3.903 4.120 0.005 0.000 0.248 93 V C -0.511 175.654 176.094 0.118 0.000 1.054 93 V CA 2.173 64.466 62.300 -0.012 0.000 1.015 93 V CB -1.134 30.672 31.823 -0.028 0.000 0.638 93 V HN 0.678 nan 8.190 nan 0.000 0.444 94 P HA -0.111 nan 4.420 nan 0.000 0.218 94 P C 1.822 179.325 177.300 0.338 0.000 1.149 94 P CA 1.560 64.818 63.100 0.263 0.000 0.817 94 P CB -0.036 31.834 31.700 0.282 0.000 0.785 95 I N -0.148 120.619 120.570 0.329 0.000 2.394 95 I HA -0.163 4.010 4.170 0.005 0.000 0.251 95 I C 2.478 178.676 176.117 0.135 0.000 1.136 95 I CA 1.135 62.500 61.300 0.108 0.000 1.425 95 I CB -0.578 37.303 38.000 -0.198 0.000 1.079 95 I HN -0.092 nan 8.210 nan 0.000 0.425 96 A N 0.238 123.137 122.820 0.131 0.000 1.969 96 A HA -0.144 4.179 4.320 0.005 0.000 0.218 96 A C 2.181 179.808 177.584 0.072 0.000 1.169 96 A CA 1.175 53.274 52.037 0.103 0.000 0.635 96 A CB -0.272 18.805 19.000 0.128 0.000 0.810 96 A HN 0.296 nan 8.150 nan 0.000 0.445 97 E N -0.887 119.340 120.200 0.045 0.000 2.106 97 E HA -0.149 4.204 4.350 0.005 0.000 0.192 97 E C 1.407 177.909 176.600 -0.164 0.000 0.984 97 E CA 1.150 57.498 56.400 -0.087 0.000 0.806 97 E CB -0.329 29.262 29.700 -0.181 0.000 0.750 97 E HN 0.828 nan 8.360 nan 0.000 0.458 98 Y N 0.533 120.843 120.300 0.016 0.000 2.517 98 Y HA 0.099 4.652 4.550 0.005 0.000 0.281 98 Y C 0.900 176.800 175.900 0.000 0.000 1.125 98 Y CA 0.534 58.636 58.100 0.003 0.000 1.283 98 Y CB 0.442 38.898 38.460 -0.008 0.000 1.042 98 Y HN -0.046 nan 8.280 nan 0.000 0.547 99 N N 0.710 119.487 118.700 0.129 0.000 2.679 99 N HA 0.121 4.864 4.740 0.005 0.000 0.302 99 N C -2.330 173.214 175.510 0.056 0.000 1.941 99 N CA -0.769 52.328 53.050 0.079 0.000 0.875 99 N CB 0.752 39.278 38.487 0.064 0.000 1.278 99 N HN 0.153 nan 8.380 nan 0.000 0.490 100 P HA -0.180 nan 4.420 nan 0.000 0.215 100 P C 1.672 178.992 177.300 0.032 0.000 1.157 100 P CA 0.679 63.798 63.100 0.032 0.000 0.874 100 P CB 0.595 32.301 31.700 0.010 0.000 0.790 101 L N 0.179 121.418 121.223 0.026 0.000 2.131 101 L HA -0.101 4.241 4.340 0.005 0.000 0.210 101 L C 2.385 179.273 176.870 0.030 0.000 1.092 101 L CA 1.899 56.752 54.840 0.023 0.000 0.759 101 L CB -1.305 40.764 42.059 0.017 0.000 0.903 101 L HN -0.176 nan 8.230 nan 0.000 0.435 102 E N -1.101 119.120 120.200 0.035 0.000 2.077 102 E HA -0.256 4.097 4.350 0.005 0.000 0.193 102 E C 2.368 178.998 176.600 0.051 0.000 0.989 102 E CA 1.484 57.907 56.400 0.039 0.000 0.800 102 E CB -1.005 28.716 29.700 0.036 0.000 0.746 102 E HN 0.623 nan 8.360 nan 0.000 0.452 103 C N 0.699 120.036 119.300 0.061 0.000 2.429 103 C HA -0.090 4.373 4.460 0.005 0.000 0.277 103 C C 2.780 177.816 174.990 0.076 0.000 1.262 103 C CA 0.335 59.405 59.018 0.086 0.000 1.733 103 C CB -1.122 26.683 27.740 0.108 0.000 2.010 103 C HN 0.328 nan 8.230 nan 0.000 0.483 104 I N 0.540 121.142 120.570 0.053 0.000 2.179 104 I HA -0.199 3.974 4.170 0.005 0.000 0.242 104 I C 2.638 178.775 176.117 0.034 0.000 1.088 104 I CA 1.674 62.996 61.300 0.036 0.000 1.357 104 I CB -0.439 37.573 38.000 0.020 0.000 1.051 104 I HN 0.361 nan 8.210 nan 0.000 0.409 105 K N 0.041 120.462 120.400 0.035 0.000 2.026 105 K HA -0.151 4.171 4.320 0.005 0.000 0.208 105 K C 2.136 178.765 176.600 0.049 0.000 1.048 105 K CA 2.012 58.318 56.287 0.032 0.000 0.929 105 K CB -0.327 32.191 32.500 0.030 0.000 0.713 105 K HN 0.283 nan 8.250 nan 0.000 0.439 106 T N 1.233 115.827 114.554 0.067 0.000 2.668 106 T HA -0.074 4.279 4.350 0.005 0.000 0.262 106 T C 1.570 176.342 174.700 0.119 0.000 1.045 106 T CA 1.466 63.622 62.100 0.093 0.000 1.152 106 T CB -0.244 68.680 68.868 0.093 0.000 0.864 106 T HN 0.180 nan 8.240 nan 0.000 0.419 107 N N 0.894 119.663 118.700 0.115 0.000 2.171 107 N HA 0.113 4.855 4.740 0.005 0.000 0.184 107 N C 1.870 177.446 175.510 0.110 0.000 1.021 107 N CA 0.848 53.978 53.050 0.134 0.000 0.854 107 N CB -0.263 38.294 38.487 0.117 0.000 0.994 107 N HN 0.394 nan 8.380 nan 0.000 0.426 108 I N -0.005 120.598 120.570 0.054 0.000 2.364 108 I HA -0.050 4.123 4.170 0.005 0.000 0.241 108 I C 1.730 177.832 176.117 -0.025 0.000 1.082 108 I CA 0.638 61.943 61.300 0.008 0.000 1.401 108 I CB -0.158 37.837 38.000 -0.009 0.000 1.126 108 I HN -0.026 nan 8.210 nan 0.000 0.429 109 M N 1.028 120.619 119.600 -0.015 0.000 2.213 109 M HA -0.058 4.424 4.480 0.005 0.000 0.263 109 M C 2.338 178.614 176.300 -0.040 0.000 1.062 109 M CA 1.517 56.795 55.300 -0.037 0.000 1.105 109 M CB -1.918 30.672 32.600 -0.017 0.000 1.385 109 M HN 0.327 nan 8.290 nan 0.000 0.417 110 G N -0.062 108.746 108.800 0.014 0.000 2.418 110 G HA2 -0.075 3.888 3.960 0.005 0.000 0.217 110 G HA3 -0.075 3.888 3.960 0.005 0.000 0.217 110 G C 1.686 176.543 174.900 -0.072 0.000 1.158 110 G CA 1.196 46.320 45.100 0.039 0.000 0.771 110 G HN 0.541 nan 8.290 nan 0.000 0.545 111 A N 0.551 123.330 122.820 -0.068 0.000 1.898 111 A HA -0.004 4.319 4.320 0.005 0.000 0.216 111 A C 2.637 179.927 177.584 -0.490 0.000 1.181 111 A CA 2.279 54.148 52.037 -0.280 0.000 0.620 111 A CB -0.862 18.044 19.000 -0.157 0.000 0.819 111 A HN 0.425 nan 8.150 nan 0.000 0.442 112 S N 0.065 115.567 115.700 -0.330 0.000 2.382 112 S HA -0.184 4.289 4.470 0.005 0.000 0.228 112 S C 1.918 176.354 174.600 -0.274 0.000 1.027 112 S CA 1.666 59.674 58.200 -0.320 0.000 0.991 112 S CB -0.563 62.511 63.200 -0.211 0.000 0.823 112 S HN 0.647 nan 8.310 nan 0.000 0.469 113 N N 1.016 119.594 118.700 -0.204 0.000 2.171 113 N HA -0.021 4.722 4.740 0.005 0.000 0.184 113 N C 1.808 177.204 175.510 -0.190 0.000 1.021 113 N CA 1.275 54.228 53.050 -0.162 0.000 0.854 113 N CB -0.873 37.555 38.487 -0.098 0.000 0.994 113 N HN 0.268 nan 8.380 nan 0.000 0.426 114 V N 1.937 121.710 119.914 -0.236 0.000 2.295 114 V HA -0.182 3.941 4.120 0.005 0.000 0.246 114 V C 2.286 178.290 176.094 -0.149 0.000 1.049 114 V CA 1.212 63.383 62.300 -0.215 0.000 1.024 114 V CB -0.428 31.212 31.823 -0.305 0.000 0.648 114 V HN 0.210 nan 8.190 nan 0.000 0.447 115 I N 0.443 120.845 120.570 -0.280 0.000 2.163 115 I HA -0.274 3.899 4.170 0.005 0.000 0.243 115 I C 2.577 178.583 176.117 -0.185 0.000 1.085 115 I CA 1.881 63.011 61.300 -0.283 0.000 1.347 115 I CB -0.576 37.018 38.000 -0.677 0.000 1.044 115 I HN 0.409 nan 8.210 nan 0.000 0.408 116 N N 1.474 120.036 118.700 -0.230 0.000 2.069 116 N HA -0.187 4.556 4.740 0.005 0.000 0.191 116 N C 1.859 177.285 175.510 -0.140 0.000 1.031 116 N CA 1.992 54.921 53.050 -0.201 0.000 0.852 116 N CB -0.014 38.364 38.487 -0.181 0.000 1.018 116 N HN 0.357 nan 8.380 nan 0.000 0.423 117 A N 0.190 122.939 122.820 -0.119 0.000 1.969 117 A HA -0.072 4.250 4.320 0.005 0.000 0.218 117 A C 2.810 180.351 177.584 -0.071 0.000 1.169 117 A CA 1.112 53.090 52.037 -0.098 0.000 0.635 117 A CB -0.855 18.070 19.000 -0.126 0.000 0.810 117 A HN 0.556 nan 8.150 nan 0.000 0.445 118 C N -0.913 118.369 119.300 -0.030 0.000 2.466 118 C HA 0.040 4.503 4.460 0.005 0.000 0.278 118 C C 2.618 177.619 174.990 0.018 0.000 1.288 118 C CA 0.818 59.843 59.018 0.010 0.000 1.722 118 C CB -1.361 26.445 27.740 0.109 0.000 2.017 118 C HN 0.632 nan 8.230 nan 0.000 0.488 119 L N 0.873 122.114 121.223 0.028 0.000 2.027 119 L HA -0.167 4.176 4.340 0.005 0.000 0.206 119 L C 2.648 179.512 176.870 -0.011 0.000 1.074 119 L CA 1.645 56.478 54.840 -0.011 0.000 0.745 119 L CB -0.708 41.176 42.059 -0.292 0.000 0.898 119 L HN 0.369 nan 8.230 nan 0.000 0.433 120 K N 0.202 120.570 120.400 -0.053 0.000 2.057 120 K HA -0.158 4.165 4.320 0.005 0.000 0.207 120 K C 1.480 178.076 176.600 -0.005 0.000 1.049 120 K CA 1.408 57.679 56.287 -0.026 0.000 0.931 120 K CB 0.052 32.524 32.500 -0.045 0.000 0.714 120 K HN 0.296 nan 8.250 nan 0.000 0.440 121 N N 0.288 118.976 118.700 -0.021 0.000 2.322 121 N HA 0.049 4.792 4.740 0.005 0.000 0.194 121 N C -0.391 175.110 175.510 -0.014 0.000 1.126 121 N CA 0.780 53.816 53.050 -0.024 0.000 0.845 121 N CB 0.845 39.302 38.487 -0.051 0.000 0.976 121 N HN 0.296 nan 8.380 nan 0.000 0.475 122 A N 0.742 123.566 122.820 0.007 0.000 2.687 122 A HA -0.199 4.124 4.320 0.005 0.000 0.299 122 A C 0.370 177.940 177.584 -0.023 0.000 1.497 122 A CA 0.265 52.310 52.037 0.013 0.000 0.751 122 A CB -2.147 16.863 19.000 0.018 0.000 1.048 122 A HN 0.170 nan 8.150 nan 0.000 0.464 123 I N 0.158 120.699 120.570 -0.048 0.000 2.892 123 I HA 0.085 4.257 4.170 0.005 0.000 0.287 123 I C 1.711 177.761 176.117 -0.113 0.000 1.205 123 I CA 0.831 62.081 61.300 -0.083 0.000 1.409 123 I CB 0.704 38.639 38.000 -0.107 0.000 1.367 123 I HN 0.409 nan 8.210 nan 0.000 0.597 124 S N 3.202 118.839 115.700 -0.106 0.000 2.387 124 S HA 0.070 4.543 4.470 0.005 0.000 0.221 124 S C 0.439 174.941 174.600 -0.165 0.000 1.041 124 S CA 0.504 58.638 58.200 -0.110 0.000 0.959 124 S CB 0.157 63.313 63.200 -0.073 0.000 0.843 124 S HN 0.660 nan 8.310 nan 0.000 0.488 125 Q N 0.272 119.974 119.800 -0.164 0.000 2.359 125 Q HA 0.661 5.003 4.340 0.005 0.000 0.274 125 Q C -1.766 174.122 176.000 -0.187 0.000 1.074 125 Q CA -0.506 55.187 55.803 -0.185 0.000 0.810 125 Q CB 2.865 31.537 28.738 -0.109 0.000 1.342 125 Q HN 0.037 nan 8.270 nan 0.000 0.427 126 V N 2.908 122.690 119.914 -0.219 0.000 2.638 126 V HA 0.559 4.682 4.120 0.005 0.000 0.306 126 V C -0.799 175.262 176.094 -0.055 0.000 1.052 126 V CA -0.561 61.672 62.300 -0.112 0.000 0.885 126 V CB 1.984 33.784 31.823 -0.038 0.000 0.999 126 V HN 0.681 nan 8.190 nan 0.000 0.424 127 I N 3.552 124.067 120.570 -0.093 0.000 2.447 127 I HA 0.723 4.896 4.170 0.005 0.000 0.287 127 I C 0.124 176.077 176.117 -0.274 0.000 1.023 127 I CA -0.573 60.642 61.300 -0.141 0.000 1.083 127 I CB 2.004 39.941 38.000 -0.105 0.000 1.245 127 I HN 0.730 nan 8.210 nan 0.000 0.434 128 A N 7.621 130.161 122.820 -0.466 0.000 2.312 128 A HA 0.759 5.081 4.320 0.005 0.000 0.326 128 A C -0.602 176.733 177.584 -0.416 0.000 1.172 128 A CA -0.547 51.133 52.037 -0.594 0.000 0.821 128 A CB 0.847 19.024 19.000 -1.372 0.000 1.166 128 A HN 0.691 nan 8.150 nan 0.000 0.493 129 L N 2.175 123.147 121.223 -0.419 0.000 2.305 129 L HA 0.422 4.765 4.340 0.005 0.000 0.281 129 L C 0.872 177.537 176.870 -0.340 0.000 1.085 129 L CA -0.141 54.434 54.840 -0.442 0.000 0.813 129 L CB 1.333 43.041 42.059 -0.583 0.000 1.157 129 L HN 0.814 nan 8.230 nan 0.000 0.436 130 S N 1.708 117.211 115.700 -0.328 0.000 2.721 130 S HA 0.701 5.174 4.470 0.005 0.000 0.296 130 S C -0.408 174.033 174.600 -0.264 0.000 1.093 130 S CA -0.286 57.770 58.200 -0.241 0.000 0.959 130 S CB 2.080 65.175 63.200 -0.175 0.000 1.301 130 S HN 0.712 nan 8.310 nan 0.000 0.550 131 T N -0.622 113.814 114.554 -0.196 0.000 2.840 131 T HA 0.307 4.660 4.350 0.005 0.000 0.317 131 T C -0.509 174.131 174.700 -0.101 0.000 1.401 131 T CA -0.061 61.958 62.100 -0.135 0.000 1.028 131 T CB 1.049 69.889 68.868 -0.047 0.000 1.317 131 T HN 0.695 nan 8.240 nan 0.000 0.495 132 D N 1.702 122.072 120.400 -0.050 0.000 2.310 132 D HA -0.044 4.599 4.640 0.005 0.000 0.212 132 D C 1.230 177.517 176.300 -0.022 0.000 0.965 132 D CA 0.737 54.719 54.000 -0.030 0.000 0.879 132 D CB 0.028 40.837 40.800 0.015 0.000 0.921 132 D HN 0.600 nan 8.370 nan 0.000 0.510 133 K N 0.130 120.513 120.400 -0.027 0.000 2.504 133 K HA 0.140 4.462 4.320 0.005 0.000 0.195 133 K C 1.811 178.345 176.600 -0.110 0.000 1.036 133 K CA 0.680 56.946 56.287 -0.035 0.000 0.984 133 K CB 0.131 32.656 32.500 0.041 0.000 0.788 133 K HN 0.172 nan 8.250 nan 0.000 0.488 134 A N 1.020 123.755 122.820 -0.142 0.000 2.218 134 A HA 0.228 4.550 4.320 0.005 0.000 0.209 134 A C 0.878 178.408 177.584 -0.089 0.000 1.168 134 A CA 0.145 52.093 52.037 -0.149 0.000 0.804 134 A CB 0.129 19.029 19.000 -0.167 0.000 0.834 134 A HN 0.204 nan 8.150 nan 0.000 0.482 135 A N 0.466 123.248 122.820 -0.063 0.000 2.289 135 A HA 0.491 4.814 4.320 0.005 0.000 0.298 135 A C 0.255 177.819 177.584 -0.034 0.000 1.208 135 A CA -0.619 51.392 52.037 -0.042 0.000 0.845 135 A CB -0.118 18.865 19.000 -0.029 0.000 1.125 135 A HN 0.386 nan 8.150 nan 0.000 0.517 136 N N 0.756 119.437 118.700 -0.032 0.000 2.707 136 N HA -0.117 4.625 4.740 0.005 0.000 0.253 136 N C -2.329 173.163 175.510 -0.030 0.000 0.998 136 N CA 1.202 54.236 53.050 -0.027 0.000 0.751 136 N CB -1.424 37.050 38.487 -0.021 0.000 0.920 136 N HN 0.630 nan 8.380 nan 0.000 0.539 137 P HA 0.040 nan 4.420 nan 0.000 0.269 137 P C 1.115 178.397 177.300 -0.031 0.000 1.215 137 P CA 0.035 63.110 63.100 -0.041 0.000 0.780 137 P CB 0.619 32.281 31.700 -0.063 0.000 0.898 138 I N -1.552 119.004 120.570 -0.024 0.000 4.624 138 I HA 0.205 4.377 4.170 0.005 0.000 0.327 138 I C 0.133 176.241 176.117 -0.015 0.000 1.295 138 I CA -0.410 60.878 61.300 -0.021 0.000 1.267 138 I CB -0.102 37.886 38.000 -0.021 0.000 1.249 138 I HN 0.149 nan 8.210 nan 0.000 0.440 139 N N 1.287 119.986 118.700 -0.002 0.000 2.472 139 N HA 0.288 5.031 4.740 0.005 0.000 0.289 139 N C 0.489 176.011 175.510 0.021 0.000 1.156 139 N CA -0.852 52.208 53.050 0.016 0.000 0.940 139 N CB 1.574 40.091 38.487 0.050 0.000 1.200 139 N HN 0.106 nan 8.380 nan 0.000 0.511 140 L N 0.426 121.669 121.223 0.033 0.000 2.012 140 L HA -0.122 4.221 4.340 0.005 0.000 0.210 140 L C 1.998 178.909 176.870 0.069 0.000 1.073 140 L CA 1.640 56.502 54.840 0.036 0.000 0.748 140 L CB -0.900 41.182 42.059 0.037 0.000 0.891 140 L HN 0.753 nan 8.230 nan 0.000 0.431 141 Y N 0.512 120.809 120.300 -0.005 0.000 2.114 141 Y HA -0.212 4.341 4.550 0.005 0.000 0.282 141 Y C 2.246 178.140 175.900 -0.009 0.000 1.165 141 Y CA 1.889 59.989 58.100 -0.001 0.000 1.148 141 Y CB -1.142 37.319 38.460 0.002 0.000 0.972 141 Y HN 0.199 nan 8.280 nan 0.000 0.504 142 G N -0.267 108.398 108.800 -0.226 0.000 2.422 142 G HA2 -0.235 3.727 3.960 0.005 0.000 0.218 142 G HA3 -0.235 3.727 3.960 0.005 0.000 0.218 142 G C 1.817 176.580 174.900 -0.229 0.000 1.146 142 G CA 1.127 46.029 45.100 -0.329 0.000 0.769 142 G HN 0.682 nan 8.290 nan 0.000 0.547 143 A N 0.821 123.565 122.820 -0.126 0.000 1.930 143 A HA -0.017 4.306 4.320 0.005 0.000 0.217 143 A C 2.661 180.191 177.584 -0.090 0.000 1.175 143 A CA 2.619 54.605 52.037 -0.087 0.000 0.627 143 A CB -1.032 17.940 19.000 -0.047 0.000 0.815 143 A HN 0.532 nan 8.150 nan 0.000 0.443 144 T N -2.635 111.865 114.554 -0.091 0.000 2.821 144 T HA -0.084 4.268 4.350 0.005 0.000 0.267 144 T C 1.831 176.477 174.700 -0.089 0.000 1.046 144 T CA 1.356 63.420 62.100 -0.060 0.000 1.139 144 T CB -0.178 68.686 68.868 -0.006 0.000 0.871 144 T HN 0.245 nan 8.240 nan 0.000 0.454 145 K N 0.667 120.945 120.400 -0.203 0.000 2.148 145 K HA 0.135 4.458 4.320 0.005 0.000 0.204 145 K C 2.184 178.714 176.600 -0.116 0.000 1.050 145 K CA 0.610 56.777 56.287 -0.200 0.000 0.942 145 K CB -0.690 31.564 32.500 -0.411 0.000 0.724 145 K HN 0.344 nan 8.250 nan 0.000 0.446 146 L N 0.938 122.091 121.223 -0.118 0.000 2.093 146 L HA -0.124 4.219 4.340 0.005 0.000 0.208 146 L C 2.101 178.946 176.870 -0.040 0.000 1.085 146 L CA 1.595 56.390 54.840 -0.074 0.000 0.755 146 L CB -0.789 41.225 42.059 -0.074 0.000 0.904 146 L HN 0.066 nan 8.230 nan 0.000 0.435 147 C N -1.258 118.017 119.300 -0.041 0.000 2.446 147 C HA -0.117 4.345 4.460 0.005 0.000 0.277 147 C C 3.196 178.179 174.990 -0.013 0.000 1.275 147 C CA 1.149 60.148 59.018 -0.031 0.000 1.727 147 C CB -0.974 26.745 27.740 -0.035 0.000 2.010 147 C HN 0.743 nan 8.230 nan 0.000 0.486 148 S N 0.824 116.536 115.700 0.020 0.000 2.356 148 S HA -0.188 4.285 4.470 0.005 0.000 0.223 148 S C 1.489 176.219 174.600 0.217 0.000 1.032 148 S CA 2.058 60.326 58.200 0.113 0.000 1.005 148 S CB -0.447 62.864 63.200 0.185 0.000 0.867 148 S HN 0.550 nan 8.310 nan 0.000 0.449 149 D N 1.216 121.694 120.400 0.130 0.000 2.123 149 D HA -0.075 4.568 4.640 0.005 0.000 0.196 149 D C 2.135 178.500 176.300 0.108 0.000 0.992 149 D CA 0.998 55.071 54.000 0.122 0.000 0.833 149 D CB -0.222 40.590 40.800 0.020 0.000 0.954 149 D HN 0.338 nan 8.370 nan 0.000 0.455 150 K N 0.383 120.809 120.400 0.042 0.000 2.097 150 K HA -0.045 4.278 4.320 0.005 0.000 0.206 150 K C 2.413 179.008 176.600 -0.009 0.000 1.049 150 K CA 0.311 56.607 56.287 0.015 0.000 0.933 150 K CB -0.543 31.950 32.500 -0.012 0.000 0.717 150 K HN 0.263 nan 8.250 nan 0.000 0.442 151 L N -0.482 120.703 121.223 -0.063 0.000 2.017 151 L HA -0.156 4.187 4.340 0.005 0.000 0.208 151 L C 2.402 179.103 176.870 -0.282 0.000 1.073 151 L CA 1.224 55.939 54.840 -0.208 0.000 0.745 151 L CB -0.458 41.403 42.059 -0.329 0.000 0.894 151 L HN -0.008 nan 8.230 nan 0.000 0.432 152 F N -0.844 119.013 119.950 -0.155 0.000 2.134 152 F HA -0.199 4.330 4.527 0.004 0.000 0.299 152 F C 2.381 178.125 175.800 -0.093 0.000 1.097 152 F CA 1.219 59.110 58.000 -0.182 0.000 1.264 152 F CB -0.746 38.230 39.000 -0.040 0.000 1.001 152 F HN -0.227 nan 8.300 nan 0.000 0.479 153 V N -1.155 118.862 119.914 0.171 0.000 2.295 153 V HA -0.291 3.831 4.120 0.005 0.000 0.246 153 V C 2.506 178.732 176.094 0.221 0.000 1.049 153 V CA 2.092 64.509 62.300 0.195 0.000 1.024 153 V CB -0.886 31.031 31.823 0.156 0.000 0.648 153 V HN 0.421 nan 8.190 nan 0.000 0.447 154 S N 0.042 115.816 115.700 0.123 0.000 2.419 154 S HA -0.135 4.338 4.470 0.005 0.000 0.233 154 S C 2.048 176.661 174.600 0.022 0.000 1.016 154 S CA 1.310 59.590 58.200 0.134 0.000 0.974 154 S CB -0.328 62.891 63.200 0.032 0.000 0.786 154 S HN 0.606 nan 8.310 nan 0.000 0.492 155 A N 1.914 124.623 122.820 -0.184 0.000 2.131 155 A HA -0.075 4.248 4.320 0.005 0.000 0.220 155 A C 1.879 179.404 177.584 -0.097 0.000 1.158 155 A CA 1.354 53.164 52.037 -0.379 0.000 0.665 155 A CB -0.661 17.638 19.000 -1.169 0.000 0.795 155 A HN 0.686 nan 8.150 nan 0.000 0.460 156 N N 0.389 119.056 118.700 -0.054 0.000 2.520 156 N HA -0.098 4.645 4.740 0.005 0.000 0.185 156 N C 0.996 176.345 175.510 -0.269 0.000 1.068 156 N CA 0.499 53.443 53.050 -0.177 0.000 0.911 156 N CB -0.250 37.856 38.487 -0.634 0.000 0.961 156 N HN 0.444 nan 8.380 nan 0.000 0.446 157 N N 0.568 119.231 118.700 -0.061 0.000 2.396 157 N HA -0.072 4.671 4.740 0.005 0.000 0.180 157 N C 0.183 175.770 175.510 0.128 0.000 1.028 157 N CA 0.075 53.187 53.050 0.104 0.000 0.893 157 N CB -0.127 38.495 38.487 0.225 0.000 0.967 157 N HN 0.116 nan 8.380 nan 0.000 0.440 158 F N 1.747 121.694 119.950 -0.005 0.000 2.553 158 F HA 0.058 4.588 4.527 0.004 0.000 0.356 158 F C 0.723 176.531 175.800 0.013 0.000 1.142 158 F CA 0.334 58.341 58.000 0.012 0.000 1.322 158 F CB 0.675 39.693 39.000 0.029 0.000 1.126 158 F HN -0.278 nan 8.300 nan 0.000 0.599 159 K N 4.875 124.856 120.400 -0.698 0.000 3.365 159 K HA 0.228 4.551 4.320 0.005 0.000 0.187 159 K C 0.438 176.637 176.600 -0.669 0.000 1.062 159 K CA 0.053 56.046 56.287 -0.490 0.000 0.882 159 K CB 0.700 33.057 32.500 -0.237 0.000 0.750 159 K HN 0.851 nan 8.250 nan 0.000 0.479 160 G N 0.506 108.604 108.800 -1.170 0.000 2.522 160 G HA2 -0.080 3.882 3.960 0.005 0.000 0.223 160 G HA3 -0.080 3.882 3.960 0.005 0.000 0.223 160 G C 1.165 175.938 174.900 -0.212 0.000 1.565 160 G CA 0.350 45.062 45.100 -0.645 0.000 1.053 160 G HN 0.245 nan 8.290 nan 0.000 0.547 161 S N -1.075 114.594 115.700 -0.052 0.000 2.436 161 S HA -0.075 4.398 4.470 0.005 0.000 0.215 161 S C 1.620 176.211 174.600 -0.014 0.000 1.047 161 S CA 1.579 59.769 58.200 -0.017 0.000 1.086 161 S CB -0.739 62.474 63.200 0.023 0.000 1.072 161 S HN 0.667 nan 8.310 nan 0.000 0.411 162 S N 1.557 117.271 115.700 0.023 0.000 2.537 162 S HA 0.292 4.765 4.470 0.005 0.000 0.275 162 S C -0.360 174.256 174.600 0.027 0.000 1.272 162 S CA -0.786 57.422 58.200 0.015 0.000 1.050 162 S CB 0.550 63.760 63.200 0.017 0.000 0.961 162 S HN 0.574 nan 8.310 nan 0.000 0.496 163 Q N 3.024 122.823 119.800 -0.002 0.000 2.313 163 Q HA 0.321 4.664 4.340 0.005 0.000 0.266 163 Q C -0.876 175.115 176.000 -0.015 0.000 0.989 163 Q CA -0.186 55.616 55.803 -0.002 0.000 0.890 163 Q CB 0.330 29.054 28.738 -0.022 0.000 1.200 163 Q HN 0.458 nan 8.270 nan 0.000 0.396 164 T N 3.600 118.154 114.554 -0.000 0.000 2.812 164 T HA 0.269 4.621 4.350 0.005 0.000 0.282 164 T C -0.746 173.791 174.700 -0.271 0.000 0.990 164 T CA -0.686 61.313 62.100 -0.168 0.000 0.960 164 T CB 1.342 70.100 68.868 -0.183 0.000 0.948 164 T HN 0.550 nan 8.240 nan 0.000 0.438 165 Q N 2.201 121.791 119.800 -0.350 0.000 2.256 165 Q HA 0.589 4.932 4.340 0.005 0.000 0.257 165 Q C -1.227 174.527 176.000 -0.410 0.000 0.936 165 Q CA -0.568 55.099 55.803 -0.228 0.000 0.903 165 Q CB 1.576 30.261 28.738 -0.088 0.000 1.263 165 Q HN 0.552 nan 8.270 nan 0.000 0.440 166 F N 0.513 120.495 119.950 0.053 0.000 2.507 166 F HA 0.454 4.984 4.527 0.005 0.000 0.328 166 F C 0.011 175.860 175.800 0.081 0.000 1.136 166 F CA -0.503 57.556 58.000 0.098 0.000 0.930 166 F CB 2.082 41.192 39.000 0.184 0.000 1.166 166 F HN 0.374 nan 8.300 nan 0.000 0.436 167 S N 1.410 117.228 115.700 0.196 0.000 2.632 167 S HA 0.830 5.303 4.470 0.005 0.000 0.289 167 S C -1.109 173.507 174.600 0.027 0.000 1.115 167 S CA -0.806 57.467 58.200 0.122 0.000 0.889 167 S CB 2.505 65.824 63.200 0.198 0.000 1.116 167 S HN 0.245 nan 8.310 nan 0.000 0.486 168 V N 1.584 121.501 119.914 0.005 0.000 2.680 168 V HA 0.610 4.733 4.120 0.005 0.000 0.309 168 V C -0.857 175.274 176.094 0.062 0.000 1.052 168 V CA -0.632 61.638 62.300 -0.050 0.000 0.908 168 V CB 1.938 33.722 31.823 -0.064 0.000 1.001 168 V HN 0.647 nan 8.190 nan 0.000 0.431 169 V N 4.784 124.698 119.914 0.001 0.000 2.409 169 V HA 0.546 4.669 4.120 0.005 0.000 0.291 169 V C -0.055 175.994 176.094 -0.075 0.000 1.020 169 V CA -0.614 61.752 62.300 0.111 0.000 0.848 169 V CB 1.632 33.520 31.823 0.108 0.000 0.990 169 V HN 0.852 nan 8.190 nan 0.000 0.430 170 R N 5.189 125.707 120.500 0.030 0.000 2.393 170 R HA 0.645 4.987 4.340 0.005 0.000 0.315 170 R C -1.616 174.667 176.300 -0.028 0.000 0.952 170 R CA -0.363 55.672 56.100 -0.107 0.000 0.842 170 R CB 1.390 31.665 30.300 -0.042 0.000 1.163 170 R HN 0.743 nan 8.270 nan 0.000 0.450 171 Y N 0.823 121.109 120.300 -0.023 0.000 2.689 171 Y HA 0.736 5.289 4.550 0.004 0.000 0.333 171 Y C -0.009 175.845 175.900 -0.076 0.000 1.190 171 Y CA -1.062 56.991 58.100 -0.079 0.000 1.063 171 Y CB 0.373 38.797 38.460 -0.061 0.000 1.294 171 Y HN 0.525 nan 8.280 nan 0.000 0.466 172 G N 0.067 108.985 108.800 0.196 0.000 2.666 172 G HA2 0.171 4.134 3.960 0.005 0.000 0.207 172 G HA3 0.171 4.134 3.960 0.005 0.000 0.207 172 G C -0.610 174.336 174.900 0.076 0.000 1.481 172 G CA -1.233 43.925 45.100 0.096 0.000 1.071 172 G HN 0.716 nan 8.290 nan 0.000 0.572 173 N N -0.155 118.444 118.700 -0.168 0.000 2.412 173 N HA 0.058 4.801 4.740 0.005 0.000 0.258 173 N C -0.483 174.986 175.510 -0.069 0.000 1.236 173 N CA 0.125 53.012 53.050 -0.273 0.000 0.882 173 N CB 1.527 39.481 38.487 -0.889 0.000 1.066 173 N HN 0.012 nan 8.380 nan 0.000 0.465 174 V N 3.523 123.501 119.914 0.107 0.000 2.385 174 V HA 0.041 4.164 4.120 0.005 0.000 0.269 174 V C 0.670 176.967 176.094 0.338 0.000 1.043 174 V CA -0.720 61.700 62.300 0.201 0.000 0.906 174 V CB 1.270 33.212 31.823 0.200 0.000 0.995 174 V HN 0.354 nan 8.190 nan 0.000 0.467 175 V N 5.143 125.318 119.914 0.436 0.000 2.644 175 V HA 0.094 4.216 4.120 0.005 0.000 0.303 175 V C 1.490 177.743 176.094 0.264 0.000 1.058 175 V CA 1.214 63.764 62.300 0.418 0.000 1.228 175 V CB -0.313 31.650 31.823 0.233 0.000 0.861 175 V HN 1.340 nan 8.190 nan 0.000 0.484 176 G N 3.774 112.731 108.800 0.261 0.000 2.386 176 G HA2 -0.237 3.726 3.960 0.005 0.000 0.295 176 G HA3 -0.237 3.726 3.960 0.005 0.000 0.295 176 G C 0.284 175.284 174.900 0.167 0.000 0.979 176 G CA 0.545 45.756 45.100 0.184 0.000 1.193 176 G HN 1.082 nan 8.290 nan 0.000 0.508 177 S N -0.872 114.938 115.700 0.183 0.000 2.655 177 S HA 0.518 4.991 4.470 0.005 0.000 0.265 177 S C 1.101 175.771 174.600 0.117 0.000 1.240 177 S CA -0.541 57.749 58.200 0.150 0.000 0.986 177 S CB 0.596 63.886 63.200 0.151 0.000 0.985 177 S HN 0.651 nan 8.310 nan 0.000 0.562 178 R N 0.496 121.060 120.500 0.106 0.000 2.474 178 R HA 0.309 4.652 4.340 0.005 0.000 0.339 178 R C 1.098 177.438 176.300 0.067 0.000 1.033 178 R CA 1.126 57.278 56.100 0.087 0.000 0.997 178 R CB -0.927 29.425 30.300 0.088 0.000 0.963 178 R HN 0.989 nan 8.270 nan 0.000 0.438 179 G N 1.876 110.714 108.800 0.062 0.000 2.195 179 G HA2 -0.306 3.657 3.960 0.005 0.000 0.224 179 G HA3 -0.306 3.657 3.960 0.005 0.000 0.224 179 G C 0.260 175.162 174.900 0.005 0.000 0.990 179 G CA 0.200 45.320 45.100 0.034 0.000 0.639 179 G HN 0.678 nan 8.290 nan 0.000 0.514 180 S N -0.693 115.037 115.700 0.050 0.000 2.658 180 S HA 0.350 4.823 4.470 0.005 0.000 0.249 180 S C 2.240 176.871 174.600 0.052 0.000 1.363 180 S CA 1.317 59.561 58.200 0.075 0.000 0.964 180 S CB 0.901 64.202 63.200 0.168 0.000 0.973 180 S HN 1.514 nan 8.310 nan 0.000 0.588 181 V N 0.324 120.300 119.914 0.103 0.000 2.426 181 V HA 0.060 4.183 4.120 0.005 0.000 0.242 181 V C 2.232 178.344 176.094 0.029 0.000 1.036 181 V CA 1.397 63.685 62.300 -0.021 0.000 1.044 181 V CB -1.354 30.559 31.823 0.150 0.000 0.688 181 V HN 0.646 nan 8.190 nan 0.000 0.462 182 V N 1.253 121.339 119.914 0.286 0.000 2.250 182 V HA -0.198 3.925 4.120 0.005 0.000 0.250 182 V C 0.485 176.704 176.094 0.208 0.000 1.060 182 V CA 3.190 65.682 62.300 0.320 0.000 1.030 182 V CB -2.199 29.731 31.823 0.178 0.000 0.643 182 V HN 0.480 nan 8.190 nan 0.000 0.445 183 P HA -0.157 nan 4.420 nan 0.000 0.218 183 P C 1.704 179.054 177.300 0.084 0.000 1.149 183 P CA 1.268 64.432 63.100 0.106 0.000 0.817 183 P CB -0.139 31.624 31.700 0.105 0.000 0.785 184 F N -0.635 119.235 119.950 -0.133 0.000 2.171 184 F HA -0.136 4.394 4.527 0.005 0.000 0.300 184 F C 1.673 177.344 175.800 -0.215 0.000 1.090 184 F CA 1.416 59.273 58.000 -0.238 0.000 1.293 184 F CB -0.691 38.052 39.000 -0.430 0.000 1.013 184 F HN -0.214 nan 8.300 nan 0.000 0.486 185 F N 0.507 120.425 119.950 -0.052 0.000 2.234 185 F HA -0.005 4.525 4.527 0.004 0.000 0.296 185 F C 2.155 177.878 175.800 -0.128 0.000 1.089 185 F CA 0.782 58.690 58.000 -0.152 0.000 1.343 185 F CB -0.893 38.095 39.000 -0.020 0.000 1.040 185 F HN -0.216 nan 8.300 nan 0.000 0.498 186 K N 0.662 121.127 120.400 0.107 0.000 2.362 186 K HA -0.135 4.188 4.320 0.005 0.000 0.200 186 K C 1.882 178.478 176.600 -0.005 0.000 1.046 186 K CA 0.737 57.054 56.287 0.050 0.000 0.952 186 K CB -0.313 32.221 32.500 0.057 0.000 0.753 186 K HN 0.298 nan 8.250 nan 0.000 0.466 187 K N 0.677 121.042 120.400 -0.058 0.000 2.361 187 K HA 0.090 4.413 4.320 0.005 0.000 0.196 187 K C 1.713 178.234 176.600 -0.131 0.000 1.039 187 K CA 0.194 56.430 56.287 -0.085 0.000 1.001 187 K CB 0.321 32.767 32.500 -0.091 0.000 0.795 187 K HN 0.005 nan 8.250 nan 0.000 0.495 188 L N -0.085 121.033 121.223 -0.174 0.000 2.316 188 L HA 0.008 4.351 4.340 0.005 0.000 0.207 188 L C 2.069 178.902 176.870 -0.062 0.000 1.070 188 L CA 0.108 54.855 54.840 -0.154 0.000 0.820 188 L CB 0.028 41.959 42.059 -0.213 0.000 0.992 188 L HN -0.087 nan 8.230 nan 0.000 0.466 189 V N -0.126 119.771 119.914 -0.029 0.000 2.358 189 V HA -0.244 3.879 4.120 0.005 0.000 0.246 189 V C 2.170 178.254 176.094 -0.017 0.000 1.047 189 V CA 1.562 63.854 62.300 -0.015 0.000 1.035 189 V CB -0.529 31.293 31.823 -0.001 0.000 0.658 189 V HN 0.483 nan 8.190 nan 0.000 0.452 190 Q N 0.037 119.827 119.800 -0.017 0.000 2.488 190 Q HA 0.027 4.369 4.340 0.005 0.000 0.211 190 Q C 0.120 176.110 176.000 -0.016 0.000 0.967 190 Q CA 0.337 56.132 55.803 -0.013 0.000 0.926 190 Q CB 0.058 28.791 28.738 -0.008 0.000 0.992 190 Q HN 0.619 nan 8.270 nan 0.000 0.506 191 N N 0.461 119.147 118.700 -0.024 0.000 2.380 191 N HA 0.190 4.933 4.740 0.005 0.000 0.290 191 N C -0.975 174.522 175.510 -0.021 0.000 1.236 191 N CA -0.592 52.444 53.050 -0.022 0.000 0.780 191 N CB 1.174 39.644 38.487 -0.029 0.000 1.438 191 N HN -0.098 nan 8.380 nan 0.000 0.491 192 K N 1.139 121.530 120.400 -0.015 0.000 2.046 192 K HA 0.165 4.488 4.320 0.005 0.000 0.248 192 K C -0.011 176.581 176.600 -0.013 0.000 1.123 192 K CA 0.054 56.334 56.287 -0.011 0.000 1.145 192 K CB -0.295 32.201 32.500 -0.007 0.000 1.028 192 K HN 0.454 nan 8.250 nan 0.000 0.354 193 A N 1.323 124.133 122.820 -0.015 0.000 2.352 193 A HA 0.614 4.937 4.320 0.005 0.000 0.299 193 A C 0.714 178.295 177.584 -0.004 0.000 1.160 193 A CA -0.163 51.865 52.037 -0.014 0.000 0.933 193 A CB 1.021 20.006 19.000 -0.024 0.000 1.387 193 A HN 0.570 nan 8.150 nan 0.000 0.487 194 S N -2.175 113.527 115.700 0.003 0.000 2.298 194 S HA 0.176 4.649 4.470 0.005 0.000 0.249 194 S C -0.408 174.202 174.600 0.017 0.000 0.952 194 S CA 0.061 58.265 58.200 0.007 0.000 1.557 194 S CB -0.362 62.843 63.200 0.008 0.000 1.218 194 S HN 0.663 nan 8.310 nan 0.000 0.613 195 E N 1.122 121.339 120.200 0.028 0.000 2.275 195 E HA 0.556 4.908 4.350 0.005 0.000 0.270 195 E C -1.506 175.142 176.600 0.080 0.000 0.882 195 E CA -0.600 55.829 56.400 0.049 0.000 0.758 195 E CB 2.399 32.133 29.700 0.057 0.000 1.195 195 E HN 0.338 nan 8.360 nan 0.000 0.419 196 I N 3.790 124.415 120.570 0.092 0.000 2.371 196 I HA 0.253 4.426 4.170 0.005 0.000 0.282 196 I C -2.359 173.893 176.117 0.223 0.000 1.031 196 I CA -2.311 59.085 61.300 0.161 0.000 1.180 196 I CB 0.919 38.942 38.000 0.039 0.000 1.336 196 I HN 0.130 nan 8.210 nan 0.000 0.467 197 P HA 0.073 nan 4.420 nan 0.000 0.261 197 P C -0.761 176.714 177.300 0.291 0.000 1.183 197 P CA 0.454 63.728 63.100 0.290 0.000 0.761 197 P CB 0.420 32.327 31.700 0.345 0.000 0.785 198 I N 2.055 122.733 120.570 0.180 0.000 2.769 198 I HA 0.219 4.391 4.170 0.005 0.000 0.298 198 I C 1.439 177.619 176.117 0.105 0.000 1.128 198 I CA -0.530 60.861 61.300 0.151 0.000 1.031 198 I CB 1.824 39.886 38.000 0.104 0.000 1.235 198 I HN 0.329 nan 8.210 nan 0.000 0.423 199 T N 0.660 115.271 114.554 0.095 0.000 2.967 199 T HA 0.125 4.478 4.350 0.005 0.000 0.238 199 T C 0.507 175.234 174.700 0.044 0.000 1.024 199 T CA 0.636 62.773 62.100 0.061 0.000 1.234 199 T CB 0.259 69.158 68.868 0.052 0.000 0.931 199 T HN 0.524 nan 8.240 nan 0.000 0.417 200 D N -0.963 119.462 120.400 0.041 0.000 2.658 200 D HA 0.585 5.228 4.640 0.005 0.000 0.243 200 D C 0.738 177.062 176.300 0.039 0.000 1.159 200 D CA -0.737 53.279 54.000 0.026 0.000 1.084 200 D CB 1.073 41.874 40.800 0.001 0.000 1.227 200 D HN 0.275 nan 8.370 nan 0.000 0.636 201 I N -1.177 119.414 120.570 0.035 0.000 4.706 201 I HA 0.187 4.360 4.170 0.005 0.000 0.321 201 I C 1.590 177.745 176.117 0.063 0.000 1.249 201 I CA -0.155 61.171 61.300 0.043 0.000 1.321 201 I CB 0.433 38.451 38.000 0.030 0.000 1.342 201 I HN 0.082 nan 8.210 nan 0.000 0.463 202 R N 0.678 121.216 120.500 0.063 0.000 2.310 202 R HA 0.189 4.531 4.340 0.005 0.000 0.202 202 R C 0.594 177.002 176.300 0.179 0.000 0.933 202 R CA -0.148 56.025 56.100 0.121 0.000 1.054 202 R CB 0.041 30.405 30.300 0.106 0.000 0.985 202 R HN 0.125 nan 8.270 nan 0.000 0.489 203 M N 2.031 121.688 119.600 0.095 0.000 2.261 203 M HA -0.063 4.420 4.480 0.005 0.000 0.350 203 M C 0.058 176.495 176.300 0.229 0.000 1.343 203 M CA 0.785 56.142 55.300 0.095 0.000 1.003 203 M CB 0.520 33.167 32.600 0.078 0.000 1.848 203 M HN 0.142 nan 8.290 nan 0.000 0.456 204 T N 3.913 118.635 114.554 0.280 0.000 2.883 204 T HA 0.899 5.251 4.350 0.005 0.000 0.301 204 T C -0.699 174.045 174.700 0.074 0.000 1.158 204 T CA -1.228 61.027 62.100 0.258 0.000 1.007 204 T CB 1.856 70.888 68.868 0.274 0.000 1.186 204 T HN 0.668 nan 8.240 nan 0.000 0.499 205 R N 0.404 120.879 120.500 -0.041 0.000 2.710 205 R HA 0.444 4.787 4.340 0.005 0.000 0.270 205 R C -1.488 174.526 176.300 -0.476 0.000 1.021 205 R CA -0.741 55.190 56.100 -0.282 0.000 0.889 205 R CB 1.561 31.667 30.300 -0.323 0.000 1.243 205 R HN 0.705 nan 8.270 nan 0.000 0.464 206 F N 0.259 119.955 119.950 -0.424 0.000 2.382 206 F HA 0.362 4.892 4.527 0.004 0.000 0.331 206 F C 0.026 175.511 175.800 -0.526 0.000 1.121 206 F CA 0.212 58.009 58.000 -0.338 0.000 1.183 206 F CB 0.878 39.732 39.000 -0.243 0.000 1.207 206 F HN 0.274 nan 8.300 nan 0.000 0.555 207 W N 4.790 126.185 121.300 0.158 0.000 2.900 207 W HA 0.662 5.325 4.660 0.004 0.000 0.336 207 W C -1.060 175.494 176.519 0.058 0.000 1.064 207 W CA -0.489 56.914 57.345 0.097 0.000 1.237 207 W CB 1.640 31.141 29.460 0.067 0.000 1.391 207 W HN 0.209 nan 8.180 nan 0.000 0.468 208 I N 2.814 123.519 120.570 0.226 0.000 2.769 208 I HA 0.547 4.720 4.170 0.005 0.000 0.298 208 I C 0.145 176.307 176.117 0.076 0.000 1.128 208 I CA -0.649 60.689 61.300 0.063 0.000 1.031 208 I CB 2.103 40.010 38.000 -0.155 0.000 1.235 208 I HN 0.424 nan 8.210 nan 0.000 0.423 209 T N 3.252 117.829 114.554 0.040 0.000 2.899 209 T HA 0.207 4.560 4.350 0.005 0.000 0.284 209 T C 0.921 175.630 174.700 0.016 0.000 1.004 209 T CA -0.611 61.523 62.100 0.057 0.000 1.043 209 T CB 1.498 70.397 68.868 0.051 0.000 1.013 209 T HN 0.575 nan 8.240 nan 0.000 0.518 210 L N 0.787 122.046 121.223 0.060 0.000 2.042 210 L HA -0.067 4.276 4.340 0.005 0.000 0.210 210 L C 2.210 179.106 176.870 0.044 0.000 1.076 210 L CA 1.942 56.827 54.840 0.076 0.000 0.749 210 L CB -0.992 41.122 42.059 0.092 0.000 0.893 210 L HN 0.791 nan 8.230 nan 0.000 0.432 211 D N -0.761 119.656 120.400 0.028 0.000 2.178 211 D HA -0.175 4.468 4.640 0.005 0.000 0.202 211 D C 1.952 178.265 176.300 0.022 0.000 0.974 211 D CA 1.259 55.268 54.000 0.015 0.000 0.841 211 D CB 0.192 40.998 40.800 0.011 0.000 0.953 211 D HN 0.569 nan 8.370 nan 0.000 0.478 212 E N 0.175 120.381 120.200 0.010 0.000 2.152 212 E HA -0.066 4.286 4.350 0.005 0.000 0.192 212 E C 2.148 178.760 176.600 0.019 0.000 0.983 212 E CA 0.655 57.060 56.400 0.008 0.000 0.818 212 E CB -0.075 29.611 29.700 -0.024 0.000 0.758 212 E HN 0.203 nan 8.360 nan 0.000 0.467 213 G N 1.167 109.937 108.800 -0.051 0.000 2.421 213 G HA2 -0.235 3.728 3.960 0.005 0.000 0.216 213 G HA3 -0.235 3.728 3.960 0.005 0.000 0.216 213 G C 1.758 176.883 174.900 0.376 0.000 1.171 213 G CA 0.691 45.779 45.100 -0.019 0.000 0.775 213 G HN 0.114 nan 8.290 nan 0.000 0.543 214 V N 1.181 121.259 119.914 0.273 0.000 2.332 214 V HA -0.199 3.924 4.120 0.005 0.000 0.248 214 V C 3.137 179.356 176.094 0.207 0.000 1.055 214 V CA 2.247 64.692 62.300 0.241 0.000 1.038 214 V CB -0.552 31.265 31.823 -0.010 0.000 0.651 214 V HN 0.358 nan 8.190 nan 0.000 0.450 215 S N -0.434 115.343 115.700 0.128 0.000 2.368 215 S HA -0.171 4.302 4.470 0.005 0.000 0.225 215 S C 1.793 176.458 174.600 0.108 0.000 1.030 215 S CA 1.657 59.904 58.200 0.079 0.000 0.999 215 S CB -0.450 62.786 63.200 0.060 0.000 0.844 215 S HN 0.567 nan 8.310 nan 0.000 0.459 216 F N 2.391 122.350 119.950 0.015 0.000 2.171 216 F HA -0.098 4.432 4.527 0.005 0.000 0.300 216 F C 2.145 177.921 175.800 -0.040 0.000 1.090 216 F CA 0.725 58.704 58.000 -0.034 0.000 1.293 216 F CB -0.534 38.483 39.000 0.029 0.000 1.013 216 F HN -0.047 nan 8.300 nan 0.000 0.486 217 V N -0.210 119.785 119.914 0.135 0.000 2.295 217 V HA -0.288 3.835 4.120 0.005 0.000 0.246 217 V C 2.406 178.474 176.094 -0.043 0.000 1.049 217 V CA 1.375 63.712 62.300 0.061 0.000 1.024 217 V CB -0.761 31.285 31.823 0.373 0.000 0.648 217 V HN 0.235 nan 8.190 nan 0.000 0.447 218 L N -0.093 121.161 121.223 0.051 0.000 2.042 218 L HA -0.170 4.173 4.340 0.005 0.000 0.210 218 L C 2.357 179.112 176.870 -0.191 0.000 1.076 218 L CA 1.878 56.702 54.840 -0.027 0.000 0.749 218 L CB -1.056 40.977 42.059 -0.042 0.000 0.893 218 L HN 0.316 nan 8.230 nan 0.000 0.432 219 K N -1.353 118.873 120.400 -0.291 0.000 2.097 219 K HA -0.071 4.252 4.320 0.005 0.000 0.205 219 K C 2.153 178.354 176.600 -0.664 0.000 1.050 219 K CA 1.304 57.336 56.287 -0.425 0.000 0.938 219 K CB -0.173 32.066 32.500 -0.436 0.000 0.718 219 K HN 0.162 nan 8.250 nan 0.000 0.442 220 S N 1.372 116.534 115.700 -0.897 0.000 2.382 220 S HA -0.089 4.384 4.470 0.005 0.000 0.228 220 S C 1.844 176.030 174.600 -0.691 0.000 1.027 220 S CA 0.995 58.450 58.200 -1.241 0.000 0.991 220 S CB -0.216 62.212 63.200 -1.287 0.000 0.823 220 S HN 0.192 nan 8.310 nan 0.000 0.469 221 L N 1.019 122.007 121.223 -0.390 0.000 2.046 221 L HA -0.151 4.192 4.340 0.005 0.000 0.208 221 L C 2.297 179.040 176.870 -0.211 0.000 1.077 221 L CA 1.299 56.011 54.840 -0.214 0.000 0.747 221 L CB -0.395 41.594 42.059 -0.117 0.000 0.896 221 L HN 0.276 nan 8.230 nan 0.000 0.432 222 K N 0.001 120.250 120.400 -0.251 0.000 2.217 222 K HA -0.116 4.207 4.320 0.005 0.000 0.202 222 K C 1.731 178.185 176.600 -0.243 0.000 1.051 222 K CA 1.012 57.170 56.287 -0.215 0.000 0.952 222 K CB 0.012 32.390 32.500 -0.203 0.000 0.736 222 K HN 0.429 nan 8.250 nan 0.000 0.453 223 R N 0.896 121.202 120.500 -0.325 0.000 2.437 223 R HA 0.204 4.547 4.340 0.005 0.000 0.257 223 R C 0.573 176.694 176.300 -0.298 0.000 0.927 223 R CA -0.196 55.716 56.100 -0.314 0.000 1.078 223 R CB -0.219 29.885 30.300 -0.327 0.000 1.161 223 R HN 0.109 nan 8.270 nan 0.000 0.529 224 M N 0.529 120.025 119.600 -0.173 0.000 2.243 224 M HA 0.219 4.701 4.480 0.005 0.000 0.341 224 M C -0.235 175.991 176.300 -0.124 0.000 1.130 224 M CA 0.272 55.600 55.300 0.047 0.000 1.162 224 M CB 0.733 33.458 32.600 0.208 0.000 1.497 224 M HN -0.027 nan 8.290 nan 0.000 0.456 225 H N 1.710 120.888 119.070 0.180 0.000 2.750 225 H HA 0.361 4.920 4.556 0.005 0.000 0.263 225 H C 0.657 176.040 175.328 0.093 0.000 0.964 225 H CA 0.750 56.845 56.048 0.078 0.000 1.205 225 H CB 0.727 30.482 29.762 -0.012 0.000 1.454 225 H HN 1.048 nan 8.280 nan 0.000 0.503 226 G N -0.517 108.446 108.800 0.272 0.000 3.233 226 G HA2 0.182 4.145 3.960 0.005 0.000 0.686 226 G HA3 0.182 4.145 3.960 0.005 0.000 0.686 226 G C 0.625 175.705 174.900 0.301 0.000 1.153 226 G CA -0.044 45.178 45.100 0.203 0.000 0.853 226 G HN 0.680 nan 8.290 nan 0.000 0.582 227 G N 0.844 109.789 108.800 0.242 0.000 2.253 227 G HA2 -0.016 3.947 3.960 0.005 0.000 0.209 227 G HA3 -0.016 3.947 3.960 0.005 0.000 0.209 227 G C 0.212 175.126 174.900 0.025 0.000 0.997 227 G CA 0.819 46.083 45.100 0.273 0.000 0.640 227 G HN 1.336 nan 8.290 nan 0.000 0.496 228 E N 0.085 120.203 120.200 -0.138 0.000 2.349 228 E HA 0.677 5.029 4.350 0.005 0.000 0.265 228 E C 0.257 176.594 176.600 -0.439 0.000 1.064 228 E CA -0.183 55.924 56.400 -0.488 0.000 0.886 228 E CB 1.434 30.568 29.700 -0.945 0.000 1.036 228 E HN 0.326 nan 8.360 nan 0.000 0.413 229 I N 2.877 123.222 120.570 -0.375 0.000 2.390 229 I HA 0.231 4.404 4.170 0.005 0.000 0.283 229 I C -0.851 175.192 176.117 -0.124 0.000 1.016 229 I CA -0.522 60.672 61.300 -0.176 0.000 1.151 229 I CB 0.407 38.359 38.000 -0.080 0.000 1.293 229 I HN 0.350 nan 8.210 nan 0.000 0.458 230 F N 5.827 125.860 119.950 0.137 0.000 2.427 230 F HA 0.376 4.906 4.527 0.005 0.000 0.352 230 F C 0.284 176.345 175.800 0.435 0.000 1.100 230 F CA -0.523 57.653 58.000 0.293 0.000 1.191 230 F CB 1.186 40.258 39.000 0.119 0.000 1.128 230 F HN 0.040 nan 8.300 nan 0.000 0.533 231 V N 5.305 125.626 119.914 0.678 0.000 2.483 231 V HA 0.375 4.498 4.120 0.005 0.000 0.297 231 V C -2.244 174.039 176.094 0.315 0.000 1.027 231 V CA -1.861 60.692 62.300 0.420 0.000 0.855 231 V CB 1.903 33.923 31.823 0.328 0.000 0.995 231 V HN 0.503 nan 8.190 nan 0.000 0.424 232 P HA 0.336 nan 4.420 nan 0.000 0.286 232 P C -0.975 176.298 177.300 -0.044 0.000 1.261 232 P CA -0.752 62.053 63.100 -0.492 0.000 0.821 232 P CB 1.252 32.218 31.700 -1.223 0.000 1.013 233 K N 3.637 124.049 120.400 0.020 0.000 2.292 233 K HA 0.333 4.655 4.320 0.005 0.000 0.290 233 K C 0.397 177.089 176.600 0.152 0.000 1.083 233 K CA -0.142 56.236 56.287 0.152 0.000 0.918 233 K CB -0.263 32.266 32.500 0.048 0.000 1.089 233 K HN 0.499 nan 8.250 nan 0.000 0.473 234 I N 0.206 120.917 120.570 0.234 0.000 2.785 234 I HA 0.572 4.745 4.170 0.005 0.000 0.302 234 I C -2.806 173.467 176.117 0.259 0.000 1.069 234 I CA -3.465 57.941 61.300 0.176 0.000 1.045 234 I CB 2.024 40.082 38.000 0.097 0.000 1.236 234 I HN 0.207 nan 8.210 nan 0.000 0.429 235 P HA 0.239 nan 4.420 nan 0.000 0.272 235 P C -0.895 176.413 177.300 0.014 0.000 1.230 235 P CA -0.134 63.019 63.100 0.088 0.000 0.788 235 P CB 0.831 32.597 31.700 0.111 0.000 0.949 236 S N 1.013 116.480 115.700 -0.388 0.000 2.621 236 S HA 0.765 5.237 4.470 0.005 0.000 0.302 236 S C -0.455 173.950 174.600 -0.324 0.000 1.093 236 S CA -0.610 57.188 58.200 -0.670 0.000 1.017 236 S CB 0.902 63.178 63.200 -1.540 0.000 1.077 236 S HN 0.473 nan 8.310 nan 0.000 0.517 237 M N 2.373 122.027 119.600 0.090 0.000 2.238 237 M HA 0.374 4.857 4.480 0.005 0.000 0.278 237 M C -1.356 175.253 176.300 0.516 0.000 1.040 237 M CA -0.473 55.105 55.300 0.464 0.000 0.969 237 M CB 1.477 34.244 32.600 0.278 0.000 1.694 237 M HN 0.602 nan 8.290 nan 0.000 0.472 238 K N 3.845 124.605 120.400 0.600 0.000 2.368 238 K HA 0.165 4.488 4.320 0.005 0.000 0.282 238 K C 0.767 177.513 176.600 0.243 0.000 1.035 238 K CA -0.410 56.111 56.287 0.390 0.000 0.973 238 K CB 0.787 33.425 32.500 0.230 0.000 0.957 238 K HN 0.803 nan 8.250 nan 0.000 0.474 239 M N 2.594 122.328 119.600 0.224 0.000 2.629 239 M HA -0.092 4.390 4.480 0.005 0.000 0.257 239 M C 1.503 177.849 176.300 0.076 0.000 1.071 239 M CA 1.294 56.695 55.300 0.168 0.000 1.077 239 M CB -1.283 31.429 32.600 0.187 0.000 1.423 239 M HN 0.706 nan 8.290 nan 0.000 0.508 240 T N -3.592 111.002 114.554 0.066 0.000 3.169 240 T HA 0.043 4.395 4.350 0.005 0.000 0.250 240 T C 0.919 175.614 174.700 -0.009 0.000 1.111 240 T CA 0.379 62.490 62.100 0.018 0.000 1.010 240 T CB 0.089 68.967 68.868 0.017 0.000 0.984 240 T HN 0.280 nan 8.240 nan 0.000 0.537 241 D N 0.293 120.692 120.400 -0.002 0.000 2.531 241 D HA 0.145 4.788 4.640 0.005 0.000 0.263 241 D C 1.678 177.935 176.300 -0.071 0.000 1.057 241 D CA -0.015 53.969 54.000 -0.027 0.000 0.909 241 D CB 0.016 40.819 40.800 0.006 0.000 1.236 241 D HN 0.247 nan 8.370 nan 0.000 0.494 242 L N 1.420 122.593 121.223 -0.083 0.000 2.456 242 L HA 0.064 4.407 4.340 0.005 0.000 0.224 242 L C 1.799 178.533 176.870 -0.226 0.000 1.148 242 L CA 0.986 55.730 54.840 -0.161 0.000 0.825 242 L CB -0.339 41.631 42.059 -0.148 0.000 0.937 242 L HN -0.078 nan 8.230 nan 0.000 0.450 243 A N -0.982 121.718 122.820 -0.201 0.000 1.924 243 A HA 0.015 4.338 4.320 0.005 0.000 0.211 243 A C 1.872 179.353 177.584 -0.172 0.000 1.198 243 A CA 0.448 52.331 52.037 -0.257 0.000 0.657 243 A CB -0.177 18.706 19.000 -0.194 0.000 0.852 243 A HN 0.398 nan 8.150 nan 0.000 0.454 244 K N 0.051 120.382 120.400 -0.115 0.000 2.665 244 K HA 0.395 4.717 4.320 0.005 0.000 0.214 244 K C 0.750 177.301 176.600 -0.082 0.000 1.032 244 K CA 0.352 56.588 56.287 -0.084 0.000 1.198 244 K CB 0.051 32.515 32.500 -0.061 0.000 0.941 244 K HN 0.438 nan 8.250 nan 0.000 0.491 245 A N -0.135 122.622 122.820 -0.105 0.000 1.773 245 A HA 0.163 4.486 4.320 0.005 0.000 0.210 245 A C 1.410 178.938 177.584 -0.093 0.000 1.775 245 A CA -0.266 51.716 52.037 -0.091 0.000 1.157 245 A CB 0.036 18.977 19.000 -0.098 0.000 1.119 245 A HN 0.163 nan 8.150 nan 0.000 0.501 246 L N -0.081 121.065 121.223 -0.128 0.000 2.478 246 L HA 0.292 4.635 4.340 0.005 0.000 0.223 246 L C 0.913 177.727 176.870 -0.093 0.000 1.140 246 L CA 1.066 55.845 54.840 -0.101 0.000 0.842 246 L CB 0.092 42.081 42.059 -0.116 0.000 0.953 246 L HN 0.507 nan 8.230 nan 0.000 0.452 247 A N -0.106 122.644 122.820 -0.116 0.000 2.642 247 A HA 0.350 4.673 4.320 0.005 0.000 0.261 247 A C -2.649 174.884 177.584 -0.086 0.000 1.335 247 A CA -0.776 51.207 52.037 -0.089 0.000 1.073 247 A CB -0.184 18.764 19.000 -0.088 0.000 1.369 247 A HN -0.149 nan 8.150 nan 0.000 0.706 248 P HA 0.236 nan 4.420 nan 0.000 0.277 248 P C 0.007 177.281 177.300 -0.043 0.000 1.276 248 P CA 0.098 63.164 63.100 -0.057 0.000 0.788 248 P CB 0.381 32.052 31.700 -0.049 0.000 1.114 249 N N -2.535 116.144 118.700 -0.036 0.000 2.708 249 N HA -0.112 4.630 4.740 0.005 0.000 0.249 249 N C -0.659 174.836 175.510 -0.025 0.000 1.097 249 N CA 1.245 54.279 53.050 -0.027 0.000 0.710 249 N CB -1.867 36.606 38.487 -0.023 0.000 1.032 249 N HN 0.473 nan 8.380 nan 0.000 0.551 250 T N 0.772 115.308 114.554 -0.031 0.000 2.912 250 T HA 0.437 4.789 4.350 0.005 0.000 0.299 250 T C -2.381 172.305 174.700 -0.023 0.000 1.052 250 T CA -0.939 61.145 62.100 -0.026 0.000 0.996 250 T CB 3.181 72.029 68.868 -0.032 0.000 1.070 250 T HN -0.075 nan 8.240 nan 0.000 0.465 251 P HA 0.289 nan 4.420 nan 0.000 0.276 251 P C -0.768 176.535 177.300 0.005 0.000 1.230 251 P CA -0.318 62.781 63.100 -0.002 0.000 0.776 251 P CB 0.439 32.142 31.700 0.005 0.000 0.888 252 T N -0.593 113.965 114.554 0.008 0.000 2.864 252 T HA 0.449 4.802 4.350 0.005 0.000 0.299 252 T C -0.052 174.670 174.700 0.036 0.000 1.011 252 T CA -1.027 61.087 62.100 0.023 0.000 0.975 252 T CB 0.846 69.716 68.868 0.004 0.000 0.962 252 T HN 0.450 nan 8.240 nan 0.000 0.448 253 K N 3.534 123.966 120.400 0.053 0.000 2.234 253 K HA 0.477 4.800 4.320 0.005 0.000 0.282 253 K C -0.316 176.319 176.600 0.059 0.000 1.039 253 K CA -0.841 55.477 56.287 0.051 0.000 0.928 253 K CB 0.794 33.327 32.500 0.054 0.000 1.039 253 K HN 0.630 nan 8.250 nan 0.000 0.470 254 I N 5.549 126.146 120.570 0.046 0.000 2.278 254 I HA -0.019 4.154 4.170 0.005 0.000 0.300 254 I C 1.166 177.310 176.117 0.045 0.000 1.174 254 I CA -0.178 61.150 61.300 0.046 0.000 1.347 254 I CB -0.179 37.841 38.000 0.033 0.000 1.473 254 I HN 0.740 nan 8.210 nan 0.000 0.595 255 I N 4.188 124.793 120.570 0.057 0.000 2.142 255 I HA -0.052 4.121 4.170 0.005 0.000 0.240 255 I C 1.357 177.497 176.117 0.039 0.000 1.078 255 I CA 1.062 62.392 61.300 0.051 0.000 1.343 255 I CB -0.358 37.679 38.000 0.061 0.000 1.046 255 I HN 0.772 nan 8.210 nan 0.000 0.405 256 G N 0.226 109.049 108.800 0.039 0.000 2.371 256 G HA2 -0.024 3.939 3.960 0.005 0.000 0.663 256 G HA3 -0.024 3.939 3.960 0.005 0.000 0.663 256 G C -0.603 174.310 174.900 0.022 0.000 1.311 256 G CA -0.935 44.181 45.100 0.026 0.000 0.985 256 G HN 0.077 nan 8.290 nan 0.000 0.566 257 I N 0.910 121.486 120.570 0.010 0.000 2.752 257 I HA 0.155 4.328 4.170 0.005 0.000 0.287 257 I C 1.401 177.522 176.117 0.006 0.000 1.188 257 I CA 0.280 61.581 61.300 0.002 0.000 1.427 257 I CB 0.321 38.314 38.000 -0.011 0.000 1.365 257 I HN 0.403 nan 8.210 nan 0.000 0.585 258 R N 5.651 126.152 120.500 0.003 0.000 2.607 258 R HA 0.424 4.766 4.340 0.005 0.000 0.261 258 R C -2.388 173.914 176.300 0.004 0.000 1.051 258 R CA -1.761 54.343 56.100 0.006 0.000 1.110 258 R CB 0.132 30.430 30.300 -0.003 0.000 1.158 258 R HN 0.303 nan 8.270 nan 0.000 0.543 259 P HA -0.013 nan 4.420 nan 0.000 0.263 259 P C 0.222 177.519 177.300 -0.004 0.000 1.195 259 P CA 0.923 64.026 63.100 0.005 0.000 0.762 259 P CB 0.412 32.127 31.700 0.026 0.000 0.799 260 G N 1.890 110.681 108.800 -0.015 0.000 2.203 260 G HA2 -0.301 3.662 3.960 0.005 0.000 0.263 260 G HA3 -0.301 3.662 3.960 0.005 0.000 0.263 260 G C 0.099 174.997 174.900 -0.004 0.000 1.012 260 G CA 0.155 45.249 45.100 -0.010 0.000 0.749 260 G HN 0.639 nan 8.290 nan 0.000 0.512 261 E N 0.024 120.217 120.200 -0.012 0.000 2.204 261 E HA 0.598 4.951 4.350 0.005 0.000 0.276 261 E C 0.593 177.176 176.600 -0.029 0.000 0.974 261 E CA -0.874 55.516 56.400 -0.016 0.000 0.815 261 E CB 0.725 30.414 29.700 -0.018 0.000 1.119 261 E HN 0.323 nan 8.360 nan 0.000 0.393 262 K N 3.060 123.439 120.400 -0.035 0.000 2.240 262 K HA 0.328 4.651 4.320 0.005 0.000 0.237 262 K C 0.826 177.368 176.600 -0.098 0.000 1.027 262 K CA -0.607 55.644 56.287 -0.060 0.000 0.937 262 K CB 0.892 33.365 32.500 -0.045 0.000 1.171 262 K HN 0.512 nan 8.250 nan 0.000 0.479 263 L N 0.289 121.401 121.223 -0.185 0.000 2.253 263 L HA 0.075 4.417 4.340 0.005 0.000 0.205 263 L C 0.395 177.016 176.870 -0.414 0.000 1.078 263 L CA 0.628 55.261 54.840 -0.345 0.000 0.805 263 L CB 0.087 41.826 42.059 -0.532 0.000 0.963 263 L HN 0.464 nan 8.230 nan 0.000 0.459 264 H N 0.125 119.161 119.070 -0.057 0.000 2.717 264 H HA 0.421 4.979 4.556 0.004 0.000 0.366 264 H C -0.724 174.559 175.328 -0.075 0.000 1.132 264 H CA -0.783 55.216 56.048 -0.082 0.000 1.180 264 H CB 1.723 31.423 29.762 -0.104 0.000 1.678 264 H HN -0.070 nan 8.280 nan 0.000 0.537 265 E N 1.838 122.065 120.200 0.044 0.000 2.242 265 E HA 0.360 4.713 4.350 0.005 0.000 0.275 265 E C -0.154 176.534 176.600 0.147 0.000 1.002 265 E CA -0.880 55.562 56.400 0.070 0.000 0.841 265 E CB 2.711 32.464 29.700 0.087 0.000 1.109 265 E HN 0.200 nan 8.360 nan 0.000 0.394 266 V N 2.803 122.791 119.914 0.123 0.000 2.547 266 V HA 0.226 4.349 4.120 0.005 0.000 0.299 266 V C 0.694 176.837 176.094 0.082 0.000 1.040 266 V CA -0.442 61.927 62.300 0.115 0.000 0.913 266 V CB 1.562 33.405 31.823 0.034 0.000 0.992 266 V HN 0.699 nan 8.190 nan 0.000 0.449 267 M N 3.667 123.286 119.600 0.031 0.000 2.800 267 M HA 0.483 4.966 4.480 0.005 0.000 0.257 267 M C 0.058 176.362 176.300 0.007 0.000 1.309 267 M CA 1.498 56.761 55.300 -0.061 0.000 1.202 267 M CB 0.657 33.113 32.600 -0.241 0.000 1.273 267 M HN 0.501 nan 8.290 nan 0.000 0.528 268 I N 1.240 121.825 120.570 0.024 0.000 2.476 268 I HA 0.366 4.539 4.170 0.005 0.000 0.281 268 I C -2.431 173.654 176.117 -0.053 0.000 1.040 268 I CA -2.131 59.154 61.300 -0.024 0.000 1.094 268 I CB 1.672 39.635 38.000 -0.062 0.000 1.219 268 I HN -0.057 nan 8.210 nan 0.000 0.450 269 P HA 0.054 nan 4.420 nan 0.000 0.268 269 P C 0.552 177.834 177.300 -0.029 0.000 1.205 269 P CA -0.235 62.844 63.100 -0.034 0.000 0.771 269 P CB 0.919 32.605 31.700 -0.023 0.000 0.858 270 K N 2.572 122.957 120.400 -0.025 0.000 2.147 270 K HA -0.186 4.136 4.320 0.005 0.000 0.205 270 K C 0.839 177.469 176.600 0.051 0.000 1.049 270 K CA 1.472 57.761 56.287 0.003 0.000 0.936 270 K CB -0.182 32.319 32.500 0.001 0.000 0.722 270 K HN 0.400 nan 8.250 nan 0.000 0.446 271 D N 0.630 121.057 120.400 0.045 0.000 2.371 271 D HA -0.085 4.558 4.640 0.005 0.000 0.221 271 D C 0.543 176.920 176.300 0.128 0.000 0.986 271 D CA 0.933 54.985 54.000 0.087 0.000 0.899 271 D CB 0.324 41.157 40.800 0.054 0.000 0.902 271 D HN 0.451 nan 8.370 nan 0.000 0.530 272 E N -0.471 119.743 120.200 0.024 0.000 2.601 272 E HA 0.004 4.357 4.350 0.005 0.000 0.219 272 E C 1.849 178.317 176.600 -0.220 0.000 0.964 272 E CA -0.056 56.252 56.400 -0.154 0.000 1.050 272 E CB 0.635 30.259 29.700 -0.126 0.000 1.068 272 E HN 0.068 nan 8.360 nan 0.000 0.496 273 S N 1.801 117.493 115.700 -0.015 0.000 2.372 273 S HA -0.315 4.158 4.470 0.005 0.000 0.227 273 S C 2.026 176.624 174.600 -0.004 0.000 1.044 273 S CA 2.013 60.249 58.200 0.061 0.000 1.050 273 S CB -0.922 62.382 63.200 0.173 0.000 0.901 273 S HN 0.619 nan 8.310 nan 0.000 0.447 274 H N 1.114 120.206 119.070 0.036 0.000 2.541 274 H HA 0.161 4.720 4.556 0.005 0.000 0.289 274 H C 1.599 176.934 175.328 0.010 0.000 1.054 274 H CA 1.370 57.429 56.048 0.019 0.000 1.250 274 H CB -0.526 29.243 29.762 0.012 0.000 1.369 274 H HN 0.449 nan 8.280 nan 0.000 0.578 275 L N -0.172 120.778 121.223 -0.455 0.000 2.554 275 L HA 0.389 4.731 4.340 0.005 0.000 0.225 275 L C 1.216 178.008 176.870 -0.130 0.000 1.104 275 L CA -0.037 54.629 54.840 -0.289 0.000 0.866 275 L CB 0.085 41.916 42.059 -0.380 0.000 1.047 275 L HN 0.362 nan 8.230 nan 0.000 0.468 276 A N 1.058 123.823 122.820 -0.092 0.000 2.388 276 A HA 0.596 4.919 4.320 0.005 0.000 0.257 276 A C -0.506 177.083 177.584 0.009 0.000 1.095 276 A CA -0.044 51.983 52.037 -0.016 0.000 0.791 276 A CB 0.327 19.320 19.000 -0.012 0.000 1.029 276 A HN 0.186 nan 8.150 nan 0.000 0.489 277 L N 1.689 122.954 121.223 0.071 0.000 2.381 277 L HA 0.425 4.768 4.340 0.005 0.000 0.274 277 L C 0.088 176.935 176.870 -0.039 0.000 0.988 277 L CA -0.311 54.516 54.840 -0.022 0.000 0.824 277 L CB 1.951 44.023 42.059 0.021 0.000 1.263 277 L HN 0.902 nan 8.230 nan 0.000 0.410 278 E N 2.164 122.213 120.200 -0.253 0.000 2.242 278 E HA 0.584 4.937 4.350 0.005 0.000 0.275 278 E C -1.484 174.643 176.600 -0.789 0.000 1.002 278 E CA -0.398 55.769 56.400 -0.389 0.000 0.841 278 E CB 1.250 30.764 29.700 -0.309 0.000 1.109 278 E HN 0.297 nan 8.360 nan 0.000 0.394 279 F N 0.868 120.405 119.950 -0.689 0.000 2.691 279 F HA 0.202 4.732 4.527 0.005 0.000 0.334 279 F C 1.486 176.976 175.800 -0.517 0.000 1.107 279 F CA -0.722 56.884 58.000 -0.657 0.000 0.991 279 F CB 1.069 39.305 39.000 -1.273 0.000 1.400 279 F HN 0.561 nan 8.300 nan 0.000 0.503 280 E N 0.266 120.417 120.200 -0.082 0.000 2.049 280 E HA -0.263 4.089 4.350 0.005 0.000 0.198 280 E C 0.262 176.829 176.600 -0.056 0.000 1.007 280 E CA 2.405 58.776 56.400 -0.049 0.000 0.809 280 E CB -0.012 29.716 29.700 0.048 0.000 0.749 280 E HN 0.713 nan 8.360 nan 0.000 0.450 281 D N -1.893 118.537 120.400 0.050 0.000 2.563 281 D HA 0.162 4.805 4.640 0.005 0.000 0.237 281 D C -0.195 176.217 176.300 0.186 0.000 1.282 281 D CA -0.378 53.680 54.000 0.098 0.000 0.816 281 D CB 0.011 40.915 40.800 0.174 0.000 1.066 281 D HN 0.226 nan 8.370 nan 0.000 0.501 282 F N -2.165 117.713 119.950 -0.120 0.000 2.817 282 F HA 0.711 5.241 4.527 0.005 0.000 0.317 282 F C -1.958 173.750 175.800 -0.153 0.000 1.168 282 F CA -1.748 56.211 58.000 -0.068 0.000 0.911 282 F CB 0.873 40.043 39.000 0.284 0.000 1.337 282 F HN -0.274 nan 8.300 nan 0.000 0.464 283 F N 1.454 121.587 119.950 0.305 0.000 2.579 283 F HA 0.768 5.298 4.527 0.005 0.000 0.324 283 F C -0.493 175.550 175.800 0.406 0.000 1.058 283 F CA -1.096 57.028 58.000 0.207 0.000 0.944 283 F CB 2.200 41.232 39.000 0.053 0.000 1.245 283 F HN 0.368 nan 8.300 nan 0.000 0.477 284 I N 3.132 124.011 120.570 0.516 0.000 2.447 284 I HA 0.368 4.541 4.170 0.005 0.000 0.287 284 I C -1.009 175.177 176.117 0.115 0.000 1.023 284 I CA -0.462 61.016 61.300 0.298 0.000 1.083 284 I CB 1.803 40.010 38.000 0.345 0.000 1.245 284 I HN 0.378 nan 8.210 nan 0.000 0.434 285 I N 6.427 126.990 120.570 -0.012 0.000 2.304 285 I HA 0.224 4.397 4.170 0.005 0.000 0.291 285 I C 0.260 176.256 176.117 -0.201 0.000 1.018 285 I CA -0.450 60.802 61.300 -0.081 0.000 1.260 285 I CB 0.894 38.851 38.000 -0.072 0.000 1.390 285 I HN 0.522 nan 8.210 nan 0.000 0.475 286 Q N 6.961 126.627 119.800 -0.223 0.000 2.417 286 Q HA 0.246 4.588 4.340 0.005 0.000 0.241 286 Q C -2.215 173.631 176.000 -0.258 0.000 1.008 286 Q CA -1.608 53.979 55.803 -0.360 0.000 0.901 286 Q CB 0.222 28.829 28.738 -0.217 0.000 1.259 286 Q HN 0.348 nan 8.270 nan 0.000 0.489 287 P HA -0.063 nan 4.420 nan 0.000 0.269 287 P C 0.341 177.551 177.300 -0.151 0.000 1.209 287 P CA 0.157 63.167 63.100 -0.151 0.000 0.776 287 P CB 0.594 32.211 31.700 -0.139 0.000 0.876 288 T N -0.535 113.950 114.554 -0.115 0.000 3.067 288 T HA 0.081 4.434 4.350 0.005 0.000 0.261 288 T C 0.937 175.570 174.700 -0.111 0.000 1.110 288 T CA 0.293 62.344 62.100 -0.081 0.000 1.113 288 T CB -0.720 68.122 68.868 -0.043 0.000 0.917 288 T HN 0.412 nan 8.240 nan 0.000 0.499 289 I N -1.147 119.304 120.570 -0.199 0.000 2.822 289 I HA 0.704 4.876 4.170 0.005 0.000 0.312 289 I C -0.862 174.993 176.117 -0.437 0.000 1.011 289 I CA -1.337 59.815 61.300 -0.248 0.000 1.105 289 I CB 1.986 39.870 38.000 -0.193 0.000 1.291 289 I HN -0.207 nan 8.210 nan 0.000 0.474 290 S N 3.089 118.604 115.700 -0.308 0.000 2.438 290 S HA 0.544 5.017 4.470 0.005 0.000 0.316 290 S C -0.587 173.892 174.600 -0.201 0.000 1.084 290 S CA -0.445 57.592 58.200 -0.272 0.000 1.107 290 S CB 0.289 63.428 63.200 -0.102 0.000 0.981 290 S HN 0.333 nan 8.310 nan 0.000 0.466 291 F N 2.130 122.119 119.950 0.064 0.000 2.418 291 F HA 0.237 4.767 4.527 0.005 0.000 0.341 291 F C 2.008 177.830 175.800 0.036 0.000 1.120 291 F CA -0.780 57.255 58.000 0.057 0.000 1.232 291 F CB 0.360 39.407 39.000 0.078 0.000 1.175 291 F HN 0.596 nan 8.300 nan 0.000 0.569 292 Q N 0.369 120.304 119.800 0.225 0.000 2.152 292 Q HA -0.130 4.213 4.340 0.005 0.000 0.206 292 Q C 0.180 176.242 176.000 0.104 0.000 0.985 292 Q CA 1.578 57.452 55.803 0.117 0.000 0.863 292 Q CB -0.361 28.425 28.738 0.080 0.000 0.904 292 Q HN 0.589 nan 8.270 nan 0.000 0.422 293 T N 3.375 118.010 114.554 0.134 0.000 3.029 293 T HA 0.238 4.591 4.350 0.005 0.000 0.346 293 T C -2.231 172.554 174.700 0.142 0.000 1.211 293 T CA -1.302 60.852 62.100 0.091 0.000 1.009 293 T CB 1.028 69.922 68.868 0.043 0.000 1.084 293 T HN 0.120 nan 8.240 nan 0.000 0.536 294 P HA 0.193 nan 4.420 nan 0.000 0.272 294 P C -0.563 176.758 177.300 0.034 0.000 1.243 294 P CA -0.252 62.910 63.100 0.103 0.000 0.803 294 P CB 0.968 32.694 31.700 0.044 0.000 0.974 295 K N -0.517 119.862 120.400 -0.034 0.000 2.546 295 K HA 0.316 4.639 4.320 0.005 0.000 0.264 295 K C -1.401 174.969 176.600 -0.383 0.000 0.937 295 K CA -0.635 55.481 56.287 -0.285 0.000 0.833 295 K CB 1.501 33.731 32.500 -0.450 0.000 1.378 295 K HN 0.307 nan 8.250 nan 0.000 0.432 296 D N 1.348 121.476 120.400 -0.453 0.000 2.454 296 D HA 0.189 4.832 4.640 0.005 0.000 0.225 296 D C -0.333 175.800 176.300 -0.278 0.000 1.081 296 D CA -0.300 53.543 54.000 -0.261 0.000 0.864 296 D CB 0.364 41.084 40.800 -0.134 0.000 1.040 296 D HN 0.444 nan 8.370 nan 0.000 0.517 297 Y N 1.352 121.707 120.300 0.092 0.000 2.578 297 Y HA -0.020 4.533 4.550 0.005 0.000 0.297 297 Y C 2.503 178.592 175.900 0.314 0.000 1.176 297 Y CA 0.741 58.988 58.100 0.245 0.000 1.315 297 Y CB 0.030 38.623 38.460 0.223 0.000 1.031 297 Y HN 0.451 nan 8.280 nan 0.000 0.524 298 T N -1.795 112.935 114.554 0.293 0.000 3.035 298 T HA -0.066 4.287 4.350 0.005 0.000 0.268 298 T C 0.468 175.346 174.700 0.295 0.000 1.109 298 T CA 0.367 62.599 62.100 0.221 0.000 1.119 298 T CB -0.149 68.776 68.868 0.095 0.000 0.900 298 T HN 0.267 nan 8.240 nan 0.000 0.503 299 L N 2.651 124.068 121.223 0.322 0.000 2.415 299 L HA 0.493 4.836 4.340 0.005 0.000 0.268 299 L C 0.222 177.360 176.870 0.447 0.000 0.984 299 L CA -0.691 54.353 54.840 0.340 0.000 0.853 299 L CB 1.675 43.869 42.059 0.226 0.000 1.215 299 L HN 0.283 nan 8.230 nan 0.000 0.419 300 T N 0.422 115.207 114.554 0.385 0.000 2.667 300 T HA 0.169 4.521 4.350 0.005 0.000 0.305 300 T C 1.116 175.832 174.700 0.028 0.000 1.022 300 T CA -0.426 61.780 62.100 0.176 0.000 0.995 300 T CB 0.637 69.521 68.868 0.026 0.000 1.026 300 T HN 0.550 nan 8.240 nan 0.000 0.527 301 K N -0.265 120.010 120.400 -0.209 0.000 2.283 301 K HA 0.047 4.370 4.320 0.005 0.000 0.202 301 K C 1.280 177.655 176.600 -0.376 0.000 1.048 301 K CA 0.482 56.636 56.287 -0.222 0.000 0.948 301 K CB -0.463 31.899 32.500 -0.229 0.000 0.742 301 K HN 0.377 nan 8.250 nan 0.000 0.458 302 L N 1.107 122.169 121.223 -0.267 0.000 2.688 302 L HA 0.074 4.417 4.340 0.005 0.000 0.234 302 L C -0.159 176.652 176.870 -0.098 0.000 1.192 302 L CA 0.354 55.065 54.840 -0.216 0.000 0.984 302 L CB -1.240 40.751 42.059 -0.113 0.000 1.232 302 L HN 0.253 nan 8.230 nan 0.000 0.465 303 H N -1.329 117.794 119.070 0.088 0.000 2.822 303 H HA -0.211 4.348 4.556 0.005 0.000 0.295 303 H C 0.345 175.757 175.328 0.139 0.000 1.151 303 H CA 0.593 56.706 56.048 0.109 0.000 1.151 303 H CB -1.676 28.130 29.762 0.074 0.000 1.343 303 H HN 0.492 nan 8.280 nan 0.000 0.382 304 E N 0.916 121.263 120.200 0.245 0.000 2.283 304 E HA 0.331 4.684 4.350 0.005 0.000 0.278 304 E C 0.576 177.434 176.600 0.430 0.000 1.027 304 E CA -0.583 56.002 56.400 0.308 0.000 0.843 304 E CB 1.212 31.099 29.700 0.311 0.000 1.062 304 E HN 0.044 nan 8.360 nan 0.000 0.401 305 K N 1.233 121.818 120.400 0.308 0.000 2.156 305 K HA 0.480 4.803 4.320 0.005 0.000 0.271 305 K C -0.625 175.886 176.600 -0.148 0.000 0.995 305 K CA -0.390 55.991 56.287 0.157 0.000 0.890 305 K CB 1.510 34.042 32.500 0.054 0.000 1.073 305 K HN 0.541 nan 8.250 nan 0.000 0.454 306 G N 2.997 111.506 108.800 -0.485 0.000 2.482 306 G HA2 0.452 4.415 3.960 0.005 0.000 0.317 306 G HA3 0.452 4.415 3.960 0.005 0.000 0.317 306 G C -1.316 173.251 174.900 -0.555 0.000 1.241 306 G CA -0.594 43.761 45.100 -1.240 0.000 0.967 306 G HN 0.473 nan 8.290 nan 0.000 0.482 307 Q N 0.890 120.397 119.800 -0.489 0.000 2.306 307 Q HA 0.344 4.687 4.340 0.005 0.000 0.265 307 Q C -0.116 175.754 176.000 -0.216 0.000 1.022 307 Q CA -0.703 54.942 55.803 -0.264 0.000 0.853 307 Q CB 2.549 31.162 28.738 -0.209 0.000 1.327 307 Q HN 0.538 nan 8.270 nan 0.000 0.449 308 K N 0.383 120.706 120.400 -0.129 0.000 2.286 308 K HA 0.307 4.630 4.320 0.005 0.000 0.256 308 K C 0.008 176.544 176.600 -0.107 0.000 0.999 308 K CA -0.204 56.030 56.287 -0.087 0.000 0.908 308 K CB 0.446 32.923 32.500 -0.039 0.000 0.981 308 K HN 0.272 nan 8.250 nan 0.000 0.500 309 V N 0.675 120.532 119.914 -0.095 0.000 3.096 309 V HA 0.351 4.474 4.120 0.005 0.000 0.319 309 V C 0.020 176.087 176.094 -0.045 0.000 1.103 309 V CA -1.181 61.029 62.300 -0.149 0.000 1.016 309 V CB 1.587 33.222 31.823 -0.314 0.000 1.090 309 V HN 0.935 nan 8.190 nan 0.000 0.449 310 A N 2.296 125.101 122.820 -0.024 0.000 2.561 310 A HA 0.245 4.568 4.320 0.005 0.000 0.234 310 A C -1.240 176.411 177.584 0.112 0.000 1.055 310 A CA -0.374 51.699 52.037 0.061 0.000 0.756 310 A CB -0.605 18.457 19.000 0.103 0.000 0.986 310 A HN 0.787 nan 8.150 nan 0.000 0.505 311 P HA -0.145 nan 4.420 nan 0.000 0.218 311 P C 0.172 177.537 177.300 0.108 0.000 1.147 311 P CA 1.669 64.823 63.100 0.089 0.000 0.827 311 P CB 0.191 31.927 31.700 0.060 0.000 0.778 312 D N -2.681 117.793 120.400 0.123 0.000 2.720 312 D HA 0.110 4.752 4.640 0.005 0.000 0.285 312 D C -0.063 176.322 176.300 0.142 0.000 1.359 312 D CA -0.519 53.548 54.000 0.112 0.000 0.818 312 D CB -0.284 40.563 40.800 0.078 0.000 1.108 312 D HN 0.077 nan 8.370 nan 0.000 0.474 313 F N 2.544 122.511 119.950 0.028 0.000 2.563 313 F HA 0.159 4.689 4.527 0.004 0.000 0.363 313 F C 0.419 176.232 175.800 0.023 0.000 1.123 313 F CA -0.008 58.004 58.000 0.020 0.000 1.307 313 F CB 0.761 39.754 39.000 -0.012 0.000 1.115 313 F HN -0.214 nan 8.300 nan 0.000 0.592 314 E N 5.285 124.966 120.200 -0.866 0.000 2.409 314 E HA 0.152 4.505 4.350 0.005 0.000 0.259 314 E C -2.192 173.958 176.600 -0.750 0.000 0.932 314 E CA -0.546 55.487 56.400 -0.612 0.000 0.809 314 E CB 0.119 29.697 29.700 -0.204 0.000 1.341 314 E HN 0.474 nan 8.360 nan 0.000 0.405 315 Y N 3.654 123.419 120.300 -0.891 0.000 2.650 315 Y HA 0.504 5.056 4.550 0.004 0.000 0.343 315 Y C -0.557 175.331 175.900 -0.020 0.000 1.078 315 Y CA -0.412 57.413 58.100 -0.457 0.000 1.356 315 Y CB 0.261 38.503 38.460 -0.362 0.000 1.204 315 Y HN 0.424 nan 8.280 nan 0.000 0.508 316 S N 1.766 117.410 115.700 -0.092 0.000 2.648 316 S HA 0.374 4.847 4.470 0.005 0.000 0.305 316 S C 0.767 175.173 174.600 -0.324 0.000 1.094 316 S CA -0.167 58.032 58.200 -0.001 0.000 0.983 316 S CB 1.100 64.420 63.200 0.200 0.000 1.101 316 S HN 0.618 nan 8.310 nan 0.000 0.514 317 S N 1.575 116.885 115.700 -0.650 0.000 2.660 317 S HA -0.009 4.463 4.470 0.005 0.000 0.223 317 S C 1.215 175.435 174.600 -0.633 0.000 0.963 317 S CA 0.632 58.108 58.200 -1.206 0.000 0.932 317 S CB -0.630 61.850 63.200 -1.201 0.000 0.775 317 S HN 0.895 nan 8.310 nan 0.000 0.531 318 H N 1.771 120.516 119.070 -0.543 0.000 2.615 318 H HA 0.184 4.742 4.556 0.003 0.000 0.275 318 H C 0.603 175.873 175.328 -0.097 0.000 0.981 318 H CA 0.722 56.507 56.048 -0.439 0.000 1.252 318 H CB -0.672 28.567 29.762 -0.872 0.000 1.447 318 H HN 0.574 nan 8.280 nan 0.000 0.498 319 N N 1.322 119.478 118.700 -0.907 0.000 2.538 319 N HA -0.000 4.743 4.740 0.005 0.000 0.291 319 N C -0.673 174.715 175.510 -0.203 0.000 1.323 319 N CA -0.368 52.339 53.050 -0.571 0.000 0.934 319 N CB -0.121 37.911 38.487 -0.759 0.000 1.255 319 N HN 0.116 nan 8.380 nan 0.000 0.509 320 N N 1.677 120.268 118.700 -0.181 0.000 2.514 320 N HA 0.015 4.758 4.740 0.005 0.000 0.277 320 N C 0.203 175.772 175.510 0.098 0.000 1.126 320 N CA -0.161 52.817 53.050 -0.119 0.000 0.978 320 N CB 0.707 38.914 38.487 -0.466 0.000 1.106 320 N HN 0.350 nan 8.380 nan 0.000 0.461 321 N N 2.418 121.227 118.700 0.182 0.000 2.484 321 N HA -0.046 4.697 4.740 0.005 0.000 0.245 321 N C -0.841 174.806 175.510 0.228 0.000 1.184 321 N CA -0.068 53.116 53.050 0.222 0.000 0.884 321 N CB -0.182 38.428 38.487 0.206 0.000 1.182 321 N HN 0.713 nan 8.380 nan 0.000 0.493 322 Q N -1.853 118.074 119.800 0.213 0.000 2.616 322 Q HA 0.362 4.705 4.340 0.005 0.000 0.254 322 Q C -2.180 173.864 176.000 0.074 0.000 0.975 322 Q CA -0.972 54.964 55.803 0.221 0.000 0.976 322 Q CB 0.277 29.108 28.738 0.156 0.000 1.594 322 Q HN 0.109 nan 8.270 nan 0.000 0.425 323 W N 1.638 122.981 121.300 0.071 0.000 2.975 323 W HA 0.681 5.343 4.660 0.003 0.000 0.342 323 W C -0.905 175.651 176.519 0.062 0.000 1.168 323 W CA -0.851 56.534 57.345 0.066 0.000 1.141 323 W CB 1.364 30.845 29.460 0.035 0.000 1.445 323 W HN 0.566 nan 8.180 nan 0.000 0.560 324 L N 1.870 123.267 121.223 0.289 0.000 2.357 324 L HA 0.366 4.709 4.340 0.005 0.000 0.273 324 L C 0.048 176.995 176.870 0.129 0.000 1.080 324 L CA -0.853 54.083 54.840 0.160 0.000 0.803 324 L CB 0.732 42.845 42.059 0.090 0.000 1.174 324 L HN 0.268 nan 8.230 nan 0.000 0.443 325 E N 3.073 123.318 120.200 0.075 0.000 2.283 325 E HA 0.171 4.524 4.350 0.005 0.000 0.278 325 E C -1.769 174.835 176.600 0.007 0.000 1.027 325 E CA -1.671 54.754 56.400 0.042 0.000 0.843 325 E CB 0.762 30.482 29.700 0.033 0.000 1.062 325 E HN 0.244 nan 8.360 nan 0.000 0.401 326 P HA -0.156 nan 4.420 nan 0.000 0.222 326 P C 0.006 177.285 177.300 -0.035 0.000 1.142 326 P CA 1.188 64.269 63.100 -0.032 0.000 0.788 326 P CB 0.359 32.039 31.700 -0.032 0.000 0.767 327 D N -1.564 118.824 120.400 -0.020 0.000 2.338 327 D HA -0.040 4.603 4.640 0.005 0.000 0.224 327 D C 1.306 177.597 176.300 -0.014 0.000 0.967 327 D CA 0.720 54.709 54.000 -0.018 0.000 0.896 327 D CB -0.395 40.399 40.800 -0.010 0.000 1.028 327 D HN 0.148 nan 8.370 nan 0.000 0.493 328 D N 0.917 121.314 120.400 -0.005 0.000 2.312 328 D HA -0.081 4.562 4.640 0.005 0.000 0.211 328 D C 2.158 178.450 176.300 -0.014 0.000 0.964 328 D CA 0.127 54.127 54.000 0.000 0.000 0.877 328 D CB 0.282 41.093 40.800 0.017 0.000 0.924 328 D HN 0.128 nan 8.370 nan 0.000 0.515 329 L N 0.541 121.743 121.223 -0.035 0.000 2.093 329 L HA -0.069 4.273 4.340 0.005 0.000 0.208 329 L C 1.997 178.827 176.870 -0.067 0.000 1.085 329 L CA 1.325 56.120 54.840 -0.076 0.000 0.755 329 L CB -0.326 41.662 42.059 -0.118 0.000 0.904 329 L HN -0.048 nan 8.230 nan 0.000 0.435 330 L N -0.837 120.357 121.223 -0.047 0.000 2.395 330 L HA -0.067 4.276 4.340 0.005 0.000 0.218 330 L C 1.750 178.609 176.870 -0.018 0.000 1.130 330 L CA 0.501 55.320 54.840 -0.034 0.000 0.826 330 L CB -0.515 41.526 42.059 -0.030 0.000 0.941 330 L HN 0.183 nan 8.230 nan 0.000 0.451 331 K N 0.338 120.730 120.400 -0.014 0.000 2.591 331 K HA 0.080 4.403 4.320 0.005 0.000 0.197 331 K C 0.995 177.596 176.600 0.002 0.000 1.026 331 K CA 0.355 56.640 56.287 -0.003 0.000 1.127 331 K CB 0.219 32.719 32.500 0.001 0.000 0.871 331 K HN 0.361 nan 8.250 nan 0.000 0.507 332 L N -0.712 120.510 121.223 -0.001 0.000 2.775 332 L HA 0.148 4.491 4.340 0.005 0.000 0.175 332 L C 0.100 176.979 176.870 0.014 0.000 1.110 332 L CA -0.458 54.388 54.840 0.010 0.000 0.862 332 L CB -0.520 41.545 42.059 0.010 0.000 1.381 332 L HN 0.056 nan 8.230 nan 0.000 0.499 333 L N 0.000 121.227 121.223 0.007 0.000 2.949 333 L HA 0.000 4.343 4.340 0.005 0.000 0.249 333 L CA 0.000 54.851 54.840 0.018 0.000 0.813 333 L CB 0.000 42.066 42.059 0.013 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502