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 3g5w_1_F DATA FIRST_RESID 44 DATA SEQUENCE EKREFDLSIE DTRIVLVGKR DFHTFAFNGQ VPAPLIHVME GDDVTVNVTN DATA SEQUENCE MTTLPHTIHW HGMLQRGTWQ SDGVPHATQH AIEPGDTFTY KFKAEPAGTM DATA SEQUENCE WYHCHVNVNE HVTMRGMWGP LIVEPKNPLP IEKTVTKDYI LMLSDWVSSW DATA SEQUENCE ANKPGEGGIP GDVFDYYTIN AKSFPETQPI RVKKGDVIRL RLIGAGDHVH DATA SEQUENCE AIHTHGHISQ IAFKDGFPLD KPIKGDTVLI GPGERYDVIL NMDNPGLWMI DATA SEQUENCE HDHVDTHTTN GDKPDGGIMT TIEYEEVGID HPFYVWKDKK FVPDFYYEES DATA SEQUENCE LKKDLGMHNS KVFKGEPI 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.529 176.600 -0.119 0.000 1.382 44 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 44 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 45 K N 2.661 122.980 120.400 -0.134 0.000 2.322 45 K HA 0.390 4.710 4.320 0.000 0.000 0.283 45 K C -0.663 175.794 176.600 -0.238 0.000 1.042 45 K CA 0.109 56.283 56.287 -0.187 0.000 0.958 45 K CB 0.809 33.209 32.500 -0.168 0.000 0.984 45 K HN 0.275 nan 8.250 nan 0.000 0.473 46 R N 2.330 122.615 120.500 -0.359 0.000 2.575 46 R HA 0.281 4.621 4.340 0.000 0.000 0.293 46 R C -1.031 174.746 176.300 -0.872 0.000 0.983 46 R CA -0.832 54.935 56.100 -0.554 0.000 0.887 46 R CB 2.130 32.129 30.300 -0.501 0.000 1.184 46 R HN 0.589 nan 8.270 nan 0.000 0.445 47 E N 3.314 122.991 120.200 -0.872 0.000 2.218 47 E HA 0.426 4.776 4.350 0.000 0.000 0.263 47 E C -1.449 174.754 176.600 -0.663 0.000 0.879 47 E CA -0.547 55.421 56.400 -0.721 0.000 0.762 47 E CB 0.948 30.435 29.700 -0.355 0.000 1.166 47 E HN 0.273 nan 8.360 nan 0.000 0.415 48 F N 1.638 121.524 119.950 -0.107 0.000 2.561 48 F HA 0.466 4.993 4.527 0.000 0.000 0.321 48 F C -0.196 175.595 175.800 -0.016 0.000 1.065 48 F CA -1.122 56.838 58.000 -0.067 0.000 0.934 48 F CB 1.561 40.511 39.000 -0.084 0.000 1.215 48 F HN 0.256 nan 8.300 nan 0.000 0.471 49 D N 2.177 122.706 120.400 0.214 0.000 2.375 49 D HA 0.637 5.277 4.640 0.000 0.000 0.247 49 D C -0.853 175.554 176.300 0.178 0.000 1.061 49 D CA -0.104 53.993 54.000 0.161 0.000 0.834 49 D CB 2.035 42.904 40.800 0.114 0.000 1.247 49 D HN 0.339 nan 8.370 nan 0.000 0.489 50 L N 1.403 122.748 121.223 0.203 0.000 2.385 50 L HA 0.432 4.772 4.340 0.000 0.000 0.273 50 L C 0.205 177.225 176.870 0.251 0.000 0.990 50 L CA -0.749 54.232 54.840 0.235 0.000 0.821 50 L CB 2.004 44.218 42.059 0.260 0.000 1.279 50 L HN 0.353 nan 8.230 nan 0.000 0.412 51 S N 2.638 118.476 115.700 0.229 0.000 2.681 51 S HA 0.794 5.264 4.470 0.000 0.000 0.299 51 S C -0.570 174.149 174.600 0.198 0.000 1.113 51 S CA -0.777 57.538 58.200 0.191 0.000 1.013 51 S CB 1.812 65.090 63.200 0.130 0.000 1.076 51 S HN 0.437 nan 8.310 nan 0.000 0.534 52 I N 1.267 121.906 120.570 0.115 0.000 2.389 52 I HA 0.462 4.633 4.170 0.000 0.000 0.288 52 I C -0.428 175.681 176.117 -0.013 0.000 0.999 52 I CA -0.386 60.891 61.300 -0.038 0.000 1.129 52 I CB 1.557 39.462 38.000 -0.159 0.000 1.288 52 I HN 0.702 nan 8.210 nan 0.000 0.444 53 E N 4.925 125.112 120.200 -0.022 0.000 2.272 53 E HA 0.286 4.636 4.350 0.000 0.000 0.269 53 E C -1.449 175.182 176.600 0.053 0.000 0.877 53 E CA -0.945 55.471 56.400 0.025 0.000 0.755 53 E CB 2.228 31.943 29.700 0.024 0.000 1.192 53 E HN 0.439 nan 8.360 nan 0.000 0.422 54 D N 2.563 123.024 120.400 0.101 0.000 2.412 54 D HA 0.080 4.720 4.640 0.000 0.000 0.257 54 D C -0.587 175.669 176.300 -0.074 0.000 1.217 54 D CA 0.827 54.898 54.000 0.118 0.000 0.897 54 D CB 0.918 41.826 40.800 0.179 0.000 1.132 54 D HN 0.213 nan 8.370 nan 0.000 0.493 55 T N 2.513 116.969 114.554 -0.162 0.000 2.916 55 T HA 0.303 4.653 4.350 0.000 0.000 0.298 55 T C 0.064 174.638 174.700 -0.210 0.000 1.031 55 T CA -0.756 61.252 62.100 -0.152 0.000 0.993 55 T CB 2.353 71.169 68.868 -0.085 0.000 1.045 55 T HN 0.221 nan 8.240 nan 0.000 0.454 56 R N 3.066 123.465 120.500 -0.169 0.000 2.265 56 R HA 0.695 5.035 4.340 0.000 0.000 0.319 56 R C -0.311 175.933 176.300 -0.092 0.000 1.006 56 R CA -0.595 55.421 56.100 -0.139 0.000 0.880 56 R CB 0.324 30.547 30.300 -0.127 0.000 1.077 56 R HN 0.741 nan 8.270 nan 0.000 0.454 57 I N 0.447 120.970 120.570 -0.079 0.000 2.846 57 I HA 0.588 4.758 4.170 0.000 0.000 0.307 57 I C -1.118 174.933 176.117 -0.109 0.000 1.053 57 I CA -1.218 60.030 61.300 -0.086 0.000 1.050 57 I CB 2.337 40.279 38.000 -0.096 0.000 1.239 57 I HN 0.196 nan 8.210 nan 0.000 0.439 58 V N 4.952 124.797 119.914 -0.116 0.000 2.409 58 V HA 0.313 4.433 4.120 0.000 0.000 0.291 58 V C 0.856 176.849 176.094 -0.168 0.000 1.020 58 V CA -0.498 61.719 62.300 -0.138 0.000 0.848 58 V CB 1.382 33.143 31.823 -0.103 0.000 0.990 58 V HN 0.777 nan 8.190 nan 0.000 0.430 59 L N 4.821 125.890 121.223 -0.257 0.000 2.068 59 L HA 0.194 4.534 4.340 0.000 0.000 0.204 59 L C 0.357 177.159 176.870 -0.114 0.000 1.076 59 L CA 0.957 55.635 54.840 -0.269 0.000 0.753 59 L CB -0.059 41.703 42.059 -0.495 0.000 0.910 59 L HN 0.626 nan 8.230 nan 0.000 0.439 60 V N -4.741 115.107 119.914 -0.110 0.000 3.167 60 V HA 0.747 4.867 4.120 0.000 0.000 0.293 60 V C 0.304 176.376 176.094 -0.035 0.000 1.379 60 V CA -0.622 61.663 62.300 -0.024 0.000 1.019 60 V CB 0.600 32.476 31.823 0.089 0.000 1.115 60 V HN 0.350 nan 8.190 nan 0.000 0.442 61 G N 2.172 110.961 108.800 -0.018 0.000 2.665 61 G HA2 -0.328 3.632 3.960 0.000 0.000 0.326 61 G HA3 -0.328 3.632 3.960 0.000 0.000 0.326 61 G C 0.509 175.384 174.900 -0.041 0.000 1.231 61 G CA 1.080 46.171 45.100 -0.014 0.000 0.992 61 G HN 1.066 nan 8.290 nan 0.000 0.549 62 K N 0.502 120.879 120.400 -0.038 0.000 2.372 62 K HA 0.207 4.527 4.320 0.000 0.000 0.200 62 K C 1.004 177.546 176.600 -0.098 0.000 1.022 62 K CA -0.302 55.950 56.287 -0.057 0.000 1.125 62 K CB 0.580 33.058 32.500 -0.036 0.000 0.855 62 K HN 0.245 nan 8.250 nan 0.000 0.524 63 R N 3.133 123.544 120.500 -0.148 0.000 2.351 63 R HA -0.005 4.335 4.340 0.000 0.000 0.321 63 R C -0.825 175.329 176.300 -0.243 0.000 1.182 63 R CA -0.358 55.577 56.100 -0.275 0.000 1.011 63 R CB -0.850 29.084 30.300 -0.611 0.000 1.048 63 R HN 0.165 nan 8.270 nan 0.000 0.490 64 D N 2.051 122.345 120.400 -0.177 0.000 2.387 64 D HA 0.289 4.929 4.640 0.000 0.000 0.255 64 D C -0.832 175.412 176.300 -0.093 0.000 1.081 64 D CA -0.358 53.563 54.000 -0.133 0.000 0.994 64 D CB 0.737 41.470 40.800 -0.112 0.000 1.127 64 D HN 0.326 nan 8.370 nan 0.000 0.513 65 F N -0.635 119.189 119.950 -0.209 0.000 2.596 65 F HA 0.171 4.698 4.527 0.000 0.000 0.311 65 F C -0.508 175.250 175.800 -0.070 0.000 1.116 65 F CA -0.910 57.006 58.000 -0.141 0.000 0.957 65 F CB 1.943 40.797 39.000 -0.243 0.000 1.250 65 F HN 0.383 nan 8.300 nan 0.000 0.444 66 H N 2.983 122.043 119.070 -0.016 0.000 2.742 66 H HA 0.413 4.969 4.556 0.000 0.000 0.302 66 H C -0.624 174.670 175.328 -0.056 0.000 1.069 66 H CA 0.465 56.491 56.048 -0.037 0.000 1.446 66 H CB 0.885 30.597 29.762 -0.084 0.000 1.462 66 H HN 0.737 nan 8.280 nan 0.000 0.499 67 T N 1.995 116.572 114.554 0.038 0.000 2.916 67 T HA 0.444 4.794 4.350 0.000 0.000 0.292 67 T C -0.586 173.998 174.700 -0.193 0.000 1.055 67 T CA -0.880 61.126 62.100 -0.156 0.000 1.009 67 T CB 1.027 69.847 68.868 -0.079 0.000 1.118 67 T HN 0.228 nan 8.240 nan 0.000 0.497 68 F N 1.332 121.231 119.950 -0.086 0.000 2.318 68 F HA 0.663 5.190 4.527 0.000 0.000 0.356 68 F C 0.741 176.277 175.800 -0.441 0.000 1.109 68 F CA -1.641 56.210 58.000 -0.248 0.000 1.234 68 F CB -0.189 38.587 39.000 -0.374 0.000 1.545 68 F HN 0.896 nan 8.300 nan 0.000 0.534 69 A N 2.086 124.796 122.820 -0.183 0.000 2.328 69 A HA 0.614 4.934 4.320 0.000 0.000 0.284 69 A C -0.521 176.933 177.584 -0.217 0.000 1.160 69 A CA -0.441 51.451 52.037 -0.242 0.000 0.818 69 A CB 0.032 18.957 19.000 -0.125 0.000 1.087 69 A HN 0.370 nan 8.150 nan 0.000 0.504 70 F N 2.255 122.192 119.950 -0.023 0.000 2.541 70 F HA 0.123 4.650 4.527 0.000 0.000 0.378 70 F C 1.069 176.909 175.800 0.067 0.000 1.068 70 F CA 0.666 58.697 58.000 0.051 0.000 1.199 70 F CB -0.108 38.968 39.000 0.126 0.000 1.091 70 F HN 0.714 nan 8.300 nan 0.000 0.555 71 N N 2.093 120.936 118.700 0.238 0.000 2.714 71 N HA -0.209 4.531 4.740 0.000 0.000 0.250 71 N C 1.083 176.658 175.510 0.108 0.000 1.117 71 N CA 1.294 54.442 53.050 0.163 0.000 0.719 71 N CB -1.339 37.254 38.487 0.178 0.000 1.081 71 N HN 1.098 nan 8.380 nan 0.000 0.557 72 G N -0.904 107.937 108.800 0.067 0.000 2.168 72 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 72 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 72 G C -0.156 174.761 174.900 0.028 0.000 0.997 72 G CA 0.977 46.094 45.100 0.028 0.000 0.708 72 G HN 0.896 nan 8.290 nan 0.000 0.520 73 Q N -1.397 118.432 119.800 0.049 0.000 2.397 73 Q HA 0.784 5.124 4.340 0.000 0.000 0.275 73 Q C -1.112 174.870 176.000 -0.030 0.000 1.090 73 Q CA -1.285 54.554 55.803 0.060 0.000 0.809 73 Q CB 3.070 31.904 28.738 0.159 0.000 1.362 73 Q HN 0.417 nan 8.270 nan 0.000 0.431 74 V N 2.397 122.259 119.914 -0.086 0.000 2.482 74 V HA 0.462 4.582 4.120 0.000 0.000 0.295 74 V C -2.268 173.608 176.094 -0.362 0.000 1.026 74 V CA -1.831 60.281 62.300 -0.314 0.000 0.856 74 V CB 1.651 33.272 31.823 -0.336 0.000 1.001 74 V HN 0.790 nan 8.190 nan 0.000 0.424 75 P HA 0.203 nan 4.420 nan 0.000 0.271 75 P C -0.099 177.068 177.300 -0.222 0.000 1.233 75 P CA 0.031 62.826 63.100 -0.509 0.000 0.789 75 P CB 0.736 32.233 31.700 -0.338 0.000 0.951 76 A N 2.490 125.251 122.820 -0.099 0.000 2.366 76 A HA 0.355 4.675 4.320 0.000 0.000 0.250 76 A C -2.074 175.661 177.584 0.252 0.000 1.099 76 A CA -1.086 51.026 52.037 0.126 0.000 0.794 76 A CB -1.744 17.349 19.000 0.155 0.000 1.056 76 A HN 0.415 nan 8.150 nan 0.000 0.499 77 P HA 0.141 nan 4.420 nan 0.000 0.267 77 P C -0.427 176.976 177.300 0.170 0.000 1.200 77 P CA -0.117 63.157 63.100 0.290 0.000 0.772 77 P CB 0.246 32.059 31.700 0.188 0.000 0.855 78 L N 4.530 125.673 121.223 -0.134 0.000 2.410 78 L HA 0.229 4.569 4.340 0.000 0.000 0.273 78 L C -0.603 176.182 176.870 -0.142 0.000 1.144 78 L CA 0.428 55.044 54.840 -0.374 0.000 0.863 78 L CB -0.511 40.929 42.059 -1.031 0.000 1.140 78 L HN 0.219 nan 8.230 nan 0.000 0.463 79 I N 5.849 126.389 120.570 -0.050 0.000 2.328 79 I HA 0.230 4.400 4.170 0.000 0.000 0.287 79 I C -0.830 175.307 176.117 0.033 0.000 1.012 79 I CA -0.491 60.723 61.300 -0.143 0.000 1.195 79 I CB 0.639 38.549 38.000 -0.150 0.000 1.350 79 I HN 0.600 nan 8.210 nan 0.000 0.464 80 H N 7.090 126.112 119.070 -0.079 0.000 2.762 80 H HA 0.654 5.210 4.556 0.000 0.000 0.310 80 H C -1.151 174.193 175.328 0.027 0.000 1.004 80 H CA -0.769 55.279 56.048 0.001 0.000 1.267 80 H CB 0.998 30.787 29.762 0.044 0.000 1.437 80 H HN 0.350 nan 8.280 nan 0.000 0.498 81 V N 2.518 122.483 119.914 0.086 0.000 3.160 81 V HA 0.608 4.728 4.120 0.000 0.000 0.310 81 V C -0.332 175.746 176.094 -0.026 0.000 1.181 81 V CA -1.303 60.998 62.300 0.002 0.000 1.047 81 V CB 2.074 33.940 31.823 0.072 0.000 1.068 81 V HN 0.608 nan 8.190 nan 0.000 0.441 82 M N 1.784 121.361 119.600 -0.038 0.000 2.277 82 M HA 0.448 4.928 4.480 0.000 0.000 0.350 82 M C 0.063 176.360 176.300 -0.005 0.000 1.180 82 M CA -0.122 55.160 55.300 -0.030 0.000 1.103 82 M CB 0.907 33.482 32.600 -0.041 0.000 1.577 82 M HN 1.013 nan 8.290 nan 0.000 0.459 83 E N 2.695 122.897 120.200 0.003 0.000 2.558 83 E HA 0.217 4.567 4.350 0.000 0.000 0.255 83 E C 0.728 177.330 176.600 0.004 0.000 0.968 83 E CA 1.349 57.754 56.400 0.010 0.000 0.939 83 E CB -0.095 29.610 29.700 0.009 0.000 0.921 83 E HN 0.978 nan 8.360 nan 0.000 0.477 84 G N 4.018 112.823 108.800 0.007 0.000 2.194 84 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 84 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 84 G C -0.167 174.717 174.900 -0.026 0.000 0.987 84 G CA 0.061 45.160 45.100 -0.002 0.000 0.635 84 G HN 0.652 nan 8.290 nan 0.000 0.520 85 D N 1.819 122.198 120.400 -0.036 0.000 2.443 85 D HA 0.387 5.027 4.640 0.000 0.000 0.239 85 D C -0.039 176.189 176.300 -0.119 0.000 1.136 85 D CA 0.313 54.268 54.000 -0.074 0.000 0.879 85 D CB 0.620 41.378 40.800 -0.070 0.000 1.195 85 D HN 0.201 nan 8.370 nan 0.000 0.443 86 D N 1.264 121.567 120.400 -0.163 0.000 2.359 86 D HA 0.201 4.842 4.640 0.000 0.000 0.230 86 D C -0.391 175.694 176.300 -0.358 0.000 1.118 86 D CA -0.313 53.550 54.000 -0.228 0.000 0.844 86 D CB 1.280 41.974 40.800 -0.177 0.000 1.059 86 D HN -0.060 nan 8.370 nan 0.000 0.493 87 V N 2.577 122.162 119.914 -0.549 0.000 2.427 87 V HA 0.370 4.490 4.120 0.000 0.000 0.286 87 V C 0.485 176.105 176.094 -0.790 0.000 1.034 87 V CA -0.322 61.532 62.300 -0.744 0.000 0.893 87 V CB 1.947 33.198 31.823 -0.953 0.000 0.982 87 V HN 0.448 nan 8.190 nan 0.000 0.452 88 T N 4.332 118.507 114.554 -0.632 0.000 2.812 88 T HA 0.598 4.948 4.350 0.000 0.000 0.282 88 T C -0.589 173.911 174.700 -0.333 0.000 0.990 88 T CA -0.373 61.463 62.100 -0.439 0.000 0.960 88 T CB 1.518 70.190 68.868 -0.328 0.000 0.948 88 T HN 0.353 nan 8.240 nan 0.000 0.438 89 V N 4.741 124.579 119.914 -0.127 0.000 2.444 89 V HA 0.431 4.551 4.120 0.000 0.000 0.294 89 V C -0.454 175.772 176.094 0.219 0.000 1.022 89 V CA -1.151 61.210 62.300 0.101 0.000 0.850 89 V CB 1.620 33.579 31.823 0.226 0.000 0.992 89 V HN 0.786 nan 8.190 nan 0.000 0.426 90 N N 3.809 122.605 118.700 0.160 0.000 2.426 90 N HA 0.441 5.181 4.740 0.000 0.000 0.257 90 N C -0.773 174.878 175.510 0.235 0.000 1.002 90 N CA -0.238 52.906 53.050 0.157 0.000 0.942 90 N CB 2.328 40.858 38.487 0.071 0.000 1.112 90 N HN 0.403 nan 8.380 nan 0.000 0.499 91 V N 2.225 122.326 119.914 0.311 0.000 2.357 91 V HA 0.315 4.435 4.120 0.000 0.000 0.284 91 V C 0.235 176.498 176.094 0.281 0.000 1.018 91 V CA -0.509 62.002 62.300 0.351 0.000 0.841 91 V CB 1.431 33.560 31.823 0.509 0.000 0.991 91 V HN 0.530 nan 8.190 nan 0.000 0.437 92 T N 4.519 119.210 114.554 0.229 0.000 2.758 92 T HA 0.270 4.620 4.350 0.000 0.000 0.285 92 T C 0.075 174.880 174.700 0.174 0.000 0.981 92 T CA -0.289 61.917 62.100 0.176 0.000 0.965 92 T CB 0.492 69.438 68.868 0.130 0.000 0.927 92 T HN 0.708 nan 8.240 nan 0.000 0.448 93 N N 3.829 122.627 118.700 0.163 0.000 2.406 93 N HA 0.149 4.889 4.740 0.000 0.000 0.251 93 N C 0.779 176.351 175.510 0.105 0.000 1.069 93 N CA -0.497 52.647 53.050 0.157 0.000 0.947 93 N CB 0.319 38.908 38.487 0.171 0.000 1.111 93 N HN 0.456 nan 8.380 nan 0.000 0.497 94 M N 2.167 121.820 119.600 0.089 0.000 2.484 94 M HA 0.072 4.552 4.480 0.000 0.000 0.307 94 M C 0.430 176.762 176.300 0.054 0.000 1.149 94 M CA -0.065 55.274 55.300 0.064 0.000 0.972 94 M CB -0.442 32.195 32.600 0.060 0.000 1.400 94 M HN 0.489 nan 8.290 nan 0.000 0.508 95 T N -2.105 112.481 114.554 0.054 0.000 2.889 95 T HA 0.397 4.747 4.350 0.000 0.000 0.278 95 T C 1.099 175.784 174.700 -0.025 0.000 0.995 95 T CA -0.206 61.907 62.100 0.021 0.000 0.966 95 T CB 1.524 70.386 68.868 -0.010 0.000 1.237 95 T HN 0.254 nan 8.240 nan 0.000 0.591 96 T N -1.201 113.308 114.554 -0.075 0.000 3.122 96 T HA 0.423 4.773 4.350 0.000 0.000 0.250 96 T C 0.315 174.925 174.700 -0.149 0.000 1.067 96 T CA -0.394 61.659 62.100 -0.079 0.000 0.966 96 T CB -0.635 68.209 68.868 -0.040 0.000 1.002 96 T HN 0.460 nan 8.240 nan 0.000 0.542 97 L N 1.566 122.625 121.223 -0.274 0.000 2.333 97 L HA 0.603 4.943 4.340 0.000 0.000 0.263 97 L C -2.573 173.960 176.870 -0.561 0.000 1.014 97 L CA -3.055 51.556 54.840 -0.382 0.000 0.820 97 L CB 2.455 44.228 42.059 -0.477 0.000 1.352 97 L HN -0.162 nan 8.230 nan 0.000 0.421 98 P HA 0.245 nan 4.420 nan 0.000 0.278 98 P C -1.414 175.564 177.300 -0.537 0.000 1.238 98 P CA -0.003 62.880 63.100 -0.362 0.000 0.794 98 P CB 0.971 32.567 31.700 -0.174 0.000 0.955 99 H N -0.476 118.614 119.070 0.032 0.000 2.977 99 H HA 0.558 5.115 4.556 0.000 0.000 0.350 99 H C 0.154 175.524 175.328 0.071 0.000 1.238 99 H CA -0.310 55.791 56.048 0.090 0.000 1.124 99 H CB 2.067 31.899 29.762 0.116 0.000 1.866 99 H HN 0.456 nan 8.280 nan 0.000 0.550 100 T N -1.514 113.192 114.554 0.253 0.000 2.804 100 T HA 0.711 5.061 4.350 0.000 0.000 0.290 100 T C -0.461 174.333 174.700 0.156 0.000 1.099 100 T CA -0.869 61.335 62.100 0.173 0.000 1.011 100 T CB 1.426 70.331 68.868 0.062 0.000 1.291 100 T HN 0.391 nan 8.240 nan 0.000 0.523 101 I N 1.601 122.122 120.570 -0.081 0.000 2.439 101 I HA 0.360 4.531 4.170 0.000 0.000 0.285 101 I C -0.936 174.622 176.117 -0.931 0.000 1.021 101 I CA -0.828 60.102 61.300 -0.617 0.000 1.091 101 I CB 1.622 38.956 38.000 -1.109 0.000 1.242 101 I HN 0.792 nan 8.210 nan 0.000 0.439 102 H N 5.751 124.304 119.070 -0.862 0.000 2.473 102 H HA 0.369 4.925 4.556 0.000 0.000 0.327 102 H C -1.597 173.109 175.328 -1.037 0.000 1.105 102 H CA -0.583 54.986 56.048 -0.798 0.000 1.280 102 H CB 0.858 30.360 29.762 -0.433 0.000 1.450 102 H HN 0.389 nan 8.280 nan 0.000 0.492 103 W N 5.301 125.978 121.300 -1.038 0.000 2.289 103 W HA 0.193 4.853 4.660 0.000 0.000 0.342 103 W C -0.168 175.791 176.519 -0.933 0.000 0.958 103 W CA -0.854 55.976 57.345 -0.858 0.000 1.492 103 W CB -0.177 28.741 29.460 -0.904 0.000 1.336 103 W HN 0.685 nan 8.180 nan 0.000 0.371 104 H N 1.907 120.494 119.070 -0.806 0.000 3.017 104 H HA 0.390 4.946 4.556 0.000 0.000 0.276 104 H C 1.330 176.608 175.328 -0.083 0.000 1.062 104 H CA 1.333 57.096 56.048 -0.476 0.000 1.486 104 H CB 0.314 29.744 29.762 -0.553 0.000 1.507 104 H HN 0.783 nan 8.280 nan 0.000 0.508 105 G N 4.476 113.363 108.800 0.145 0.000 2.231 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 105 G C 0.028 174.982 174.900 0.090 0.000 0.996 105 G CA -0.214 45.012 45.100 0.210 0.000 0.645 105 G HN 0.507 nan 8.290 nan 0.000 0.498 106 M N 1.426 121.022 119.600 -0.008 0.000 2.146 106 M HA 0.374 4.854 4.480 0.000 0.000 0.352 106 M C 1.479 177.783 176.300 0.005 0.000 1.343 106 M CA -0.572 54.698 55.300 -0.050 0.000 1.115 106 M CB 0.879 33.318 32.600 -0.269 0.000 1.657 106 M HN 0.022 nan 8.290 nan 0.000 0.471 107 L N 2.795 124.053 121.223 0.058 0.000 2.191 107 L HA -0.121 4.219 4.340 0.000 0.000 0.212 107 L C 1.036 177.960 176.870 0.090 0.000 1.103 107 L CA 1.315 56.209 54.840 0.089 0.000 0.769 107 L CB -0.642 41.482 42.059 0.108 0.000 0.908 107 L HN 0.679 nan 8.230 nan 0.000 0.438 108 Q N 0.308 120.154 119.800 0.077 0.000 2.451 108 Q HA -0.260 4.080 4.340 0.000 0.000 0.305 108 Q C 0.017 176.102 176.000 0.142 0.000 1.345 108 Q CA 0.546 56.417 55.803 0.113 0.000 0.854 108 Q CB -1.832 26.987 28.738 0.135 0.000 1.162 108 Q HN 0.530 nan 8.270 nan 0.000 0.440 109 R N 0.197 120.769 120.500 0.120 0.000 2.399 109 R HA 0.210 4.550 4.340 0.000 0.000 0.324 109 R C 1.449 177.822 176.300 0.122 0.000 1.030 109 R CA 0.782 56.949 56.100 0.112 0.000 0.984 109 R CB 0.078 30.432 30.300 0.089 0.000 0.961 109 R HN 0.548 nan 8.270 nan 0.000 0.433 110 G N 2.241 111.132 108.800 0.151 0.000 2.166 110 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 110 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 110 G C 0.533 175.543 174.900 0.184 0.000 0.986 110 G CA 0.893 46.096 45.100 0.171 0.000 0.683 110 G HN 0.670 nan 8.290 nan 0.000 0.527 111 T N -2.766 111.905 114.554 0.194 0.000 3.415 111 T HA 0.345 4.695 4.350 0.000 0.000 0.282 111 T C 1.518 176.318 174.700 0.165 0.000 1.007 111 T CA 0.435 62.619 62.100 0.139 0.000 0.958 111 T CB -0.584 68.367 68.868 0.139 0.000 1.171 111 T HN 0.922 nan 8.240 nan 0.000 0.500 112 W N 1.490 122.842 121.300 0.087 0.000 2.331 112 W HA -0.152 4.508 4.660 0.000 0.000 0.291 112 W C 0.834 177.422 176.519 0.115 0.000 1.214 112 W CA 0.817 58.214 57.345 0.086 0.000 1.228 112 W CB -0.827 28.664 29.460 0.052 0.000 1.135 112 W HN 0.417 nan 8.180 nan 0.000 0.537 113 Q N 0.621 120.071 119.800 -0.583 0.000 2.500 113 Q HA -0.050 4.290 4.340 0.000 0.000 0.213 113 Q C 1.530 177.526 176.000 -0.006 0.000 0.974 113 Q CA 1.105 56.605 55.803 -0.506 0.000 0.918 113 Q CB -0.027 28.293 28.738 -0.697 0.000 0.980 113 Q HN 0.166 nan 8.270 nan 0.000 0.505 114 S N 0.096 115.891 115.700 0.157 0.000 2.568 114 S HA -0.006 4.464 4.470 0.000 0.000 0.232 114 S C 0.603 175.540 174.600 0.563 0.000 0.975 114 S CA -0.112 58.376 58.200 0.479 0.000 0.949 114 S CB 0.278 63.759 63.200 0.467 0.000 0.829 114 S HN 0.289 nan 8.310 nan 0.000 0.479 115 D N 1.922 122.536 120.400 0.357 0.000 2.269 115 D HA 0.039 4.679 4.640 0.000 0.000 0.208 115 D C 1.425 177.910 176.300 0.308 0.000 0.963 115 D CA 1.110 55.301 54.000 0.318 0.000 0.864 115 D CB -0.176 40.774 40.800 0.251 0.000 0.936 115 D HN 0.449 nan 8.370 nan 0.000 0.505 116 G N -0.167 108.815 108.800 0.304 0.000 2.182 116 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 116 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 116 G C -0.073 174.823 174.900 -0.007 0.000 1.042 116 G CA 0.303 45.521 45.100 0.197 0.000 0.775 116 G HN 0.293 nan 8.290 nan 0.000 0.501 117 V N 2.040 121.897 119.914 -0.094 0.000 2.347 117 V HA 0.499 4.619 4.120 0.000 0.000 0.280 117 V C -1.416 174.567 176.094 -0.185 0.000 1.021 117 V CA -1.756 60.391 62.300 -0.256 0.000 0.847 117 V CB 1.839 33.421 31.823 -0.402 0.000 0.990 117 V HN 0.249 nan 8.190 nan 0.000 0.444 118 P HA 0.139 nan 4.420 nan 0.000 0.271 118 P C 0.009 177.121 177.300 -0.313 0.000 1.216 118 P CA 0.441 63.333 63.100 -0.346 0.000 0.776 118 P CB 0.318 31.763 31.700 -0.426 0.000 0.881 119 H N 0.685 119.707 119.070 -0.080 0.000 3.211 119 H HA -0.207 4.349 4.556 0.000 0.000 0.240 119 H C 0.801 176.096 175.328 -0.054 0.000 1.148 119 H CA 1.412 57.417 56.048 -0.071 0.000 1.160 119 H CB -2.193 27.544 29.762 -0.041 0.000 1.232 119 H HN 0.653 nan 8.280 nan 0.000 0.321 120 A N -0.655 122.177 122.820 0.020 0.000 1.817 120 A HA 0.179 4.499 4.320 0.000 0.000 0.204 120 A C 1.959 179.633 177.584 0.151 0.000 1.741 120 A CA 0.988 53.059 52.037 0.055 0.000 1.196 120 A CB 0.221 19.221 19.000 0.001 0.000 1.211 120 A HN 0.445 nan 8.150 nan 0.000 0.450 121 T N -2.218 112.387 114.554 0.084 0.000 2.975 121 T HA 0.399 4.749 4.350 0.000 0.000 0.261 121 T C 0.301 174.963 174.700 -0.063 0.000 0.984 121 T CA 0.636 62.803 62.100 0.112 0.000 0.911 121 T CB -0.063 68.900 68.868 0.158 0.000 1.127 121 T HN 0.781 nan 8.240 nan 0.000 0.514 122 Q N -0.416 119.315 119.800 -0.114 0.000 2.633 122 Q HA 0.350 4.690 4.340 0.000 0.000 0.289 122 Q C -1.674 174.175 176.000 -0.251 0.000 0.940 122 Q CA -1.147 54.553 55.803 -0.172 0.000 0.785 122 Q CB 0.487 29.064 28.738 -0.269 0.000 1.467 122 Q HN 0.255 nan 8.270 nan 0.000 0.401 123 H N 0.348 119.357 119.070 -0.102 0.000 2.732 123 H HA 0.395 4.951 4.556 0.000 0.000 0.351 123 H C 0.145 175.338 175.328 -0.225 0.000 1.090 123 H CA 0.608 56.584 56.048 -0.121 0.000 1.431 123 H CB 1.248 30.989 29.762 -0.034 0.000 1.447 123 H HN 0.750 nan 8.280 nan 0.000 0.582 124 A N 3.585 126.326 122.820 -0.131 0.000 2.547 124 A HA 0.050 4.370 4.320 0.000 0.000 0.233 124 A C 0.635 178.166 177.584 -0.088 0.000 1.067 124 A CA -0.209 51.736 52.037 -0.153 0.000 0.763 124 A CB -0.319 18.586 19.000 -0.159 0.000 1.007 124 A HN 0.686 nan 8.150 nan 0.000 0.506 125 I N 2.405 122.931 120.570 -0.072 0.000 2.421 125 I HA 0.072 4.242 4.170 0.000 0.000 0.291 125 I C 0.444 176.569 176.117 0.014 0.000 1.089 125 I CA -0.105 61.202 61.300 0.013 0.000 1.354 125 I CB 0.154 38.216 38.000 0.103 0.000 1.413 125 I HN 0.575 nan 8.210 nan 0.000 0.513 126 E N 8.071 128.279 120.200 0.013 0.000 2.374 126 E HA 0.245 4.595 4.350 0.000 0.000 0.260 126 E C -2.204 174.401 176.600 0.009 0.000 1.101 126 E CA -1.989 54.405 56.400 -0.009 0.000 0.907 126 E CB 0.139 29.833 29.700 -0.009 0.000 1.014 126 E HN 0.246 nan 8.360 nan 0.000 0.427 127 P HA -0.020 nan 4.420 nan 0.000 0.262 127 P C 0.714 178.027 177.300 0.023 0.000 1.182 127 P CA 1.223 64.326 63.100 0.004 0.000 0.761 127 P CB 0.334 32.023 31.700 -0.019 0.000 0.795 128 G N 1.865 110.689 108.800 0.040 0.000 2.253 128 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 128 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 128 G C 0.084 175.016 174.900 0.052 0.000 0.998 128 G CA -0.036 45.089 45.100 0.041 0.000 0.621 128 G HN 0.505 nan 8.290 nan 0.000 0.524 129 D N 0.600 121.038 120.400 0.063 0.000 2.348 129 D HA 0.645 5.285 4.640 0.000 0.000 0.249 129 D C 0.247 176.615 176.300 0.113 0.000 1.110 129 D CA 0.448 54.494 54.000 0.077 0.000 0.967 129 D CB 1.187 42.034 40.800 0.077 0.000 1.139 129 D HN 0.067 nan 8.370 nan 0.000 0.466 130 T N 1.107 115.730 114.554 0.114 0.000 2.824 130 T HA 0.454 4.804 4.350 0.000 0.000 0.282 130 T C -0.999 173.800 174.700 0.165 0.000 0.993 130 T CA -0.492 61.691 62.100 0.138 0.000 0.967 130 T CB 0.570 69.489 68.868 0.085 0.000 0.960 130 T HN 0.161 nan 8.240 nan 0.000 0.441 131 F N 1.947 121.915 119.950 0.030 0.000 2.532 131 F HA 0.582 5.109 4.527 0.000 0.000 0.321 131 F C -0.172 175.570 175.800 -0.098 0.000 1.089 131 F CA -0.429 57.531 58.000 -0.067 0.000 0.926 131 F CB 1.859 40.798 39.000 -0.101 0.000 1.168 131 F HN 0.389 nan 8.300 nan 0.000 0.459 132 T N 5.205 119.372 114.554 -0.645 0.000 2.770 132 T HA 0.373 4.723 4.350 0.000 0.000 0.283 132 T C -1.295 173.137 174.700 -0.446 0.000 0.988 132 T CA -0.181 61.702 62.100 -0.362 0.000 0.957 132 T CB 0.286 68.978 68.868 -0.293 0.000 0.930 132 T HN 0.318 nan 8.240 nan 0.000 0.443 133 Y N 2.232 122.595 120.300 0.105 0.000 2.330 133 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 133 Y C 0.756 176.628 175.900 -0.047 0.000 1.036 133 Y CA -0.747 57.471 58.100 0.196 0.000 1.125 133 Y CB 1.206 39.974 38.460 0.515 0.000 1.194 133 Y HN 0.329 nan 8.280 nan 0.000 0.469 134 K N 4.812 125.271 120.400 0.098 0.000 2.471 134 K HA 0.604 4.925 4.320 0.000 0.000 0.252 134 K C -1.647 174.961 176.600 0.015 0.000 0.938 134 K CA -0.670 55.545 56.287 -0.120 0.000 0.796 134 K CB 1.725 34.148 32.500 -0.129 0.000 1.161 134 K HN 0.573 nan 8.250 nan 0.000 0.425 135 F N -0.768 119.086 119.950 -0.160 0.000 2.703 135 F HA 0.453 4.980 4.527 0.000 0.000 0.308 135 F C -1.081 174.635 175.800 -0.139 0.000 1.126 135 F CA -1.332 56.587 58.000 -0.136 0.000 0.959 135 F CB 1.037 39.935 39.000 -0.169 0.000 1.297 135 F HN 0.146 nan 8.300 nan 0.000 0.441 136 K N 1.839 122.313 120.400 0.123 0.000 2.249 136 K HA 0.698 5.018 4.320 0.000 0.000 0.280 136 K C -0.197 176.510 176.600 0.178 0.000 1.033 136 K CA -0.358 55.964 56.287 0.059 0.000 0.946 136 K CB 1.276 33.805 32.500 0.049 0.000 1.005 136 K HN 0.963 nan 8.250 nan 0.000 0.469 137 A N 5.467 128.344 122.820 0.095 0.000 2.655 137 A HA 0.115 4.435 4.320 0.000 0.000 0.297 137 A C -0.734 176.901 177.584 0.084 0.000 1.461 137 A CA 0.073 52.188 52.037 0.131 0.000 1.146 137 A CB -0.536 18.508 19.000 0.073 0.000 1.108 137 A HN 0.818 nan 8.150 nan 0.000 0.550 138 E N 2.415 122.669 120.200 0.090 0.000 2.378 138 E HA 0.554 4.904 4.350 0.000 0.000 0.283 138 E C -3.311 173.320 176.600 0.051 0.000 0.979 138 E CA -1.966 54.467 56.400 0.055 0.000 0.795 138 E CB 1.790 31.526 29.700 0.060 0.000 1.221 138 E HN 0.306 nan 8.360 nan 0.000 0.428 139 P HA 0.251 nan 4.420 nan 0.000 0.289 139 P C -0.481 176.772 177.300 -0.080 0.000 1.299 139 P CA -0.365 62.706 63.100 -0.047 0.000 0.766 139 P CB 0.504 32.108 31.700 -0.160 0.000 1.226 140 A N -1.148 121.608 122.820 -0.106 0.000 2.313 140 A HA 0.665 4.986 4.320 0.000 0.000 0.261 140 A C 0.604 178.104 177.584 -0.141 0.000 1.090 140 A CA 0.488 52.476 52.037 -0.081 0.000 0.807 140 A CB -0.767 18.204 19.000 -0.047 0.000 1.055 140 A HN 0.912 nan 8.150 nan 0.000 0.492 141 G N -1.067 107.671 108.800 -0.104 0.000 2.331 141 G HA2 0.277 4.237 3.960 0.000 0.000 0.402 141 G HA3 0.277 4.237 3.960 0.000 0.000 0.402 141 G C -0.441 174.412 174.900 -0.079 0.000 1.275 141 G CA -0.294 44.720 45.100 -0.144 0.000 1.003 141 G HN 1.122 nan 8.290 nan 0.000 0.500 142 T N 2.510 117.013 114.554 -0.086 0.000 2.775 142 T HA 0.514 4.864 4.350 0.000 0.000 0.287 142 T C 0.674 175.406 174.700 0.054 0.000 0.909 142 T CA 0.139 62.222 62.100 -0.028 0.000 1.081 142 T CB 0.111 68.945 68.868 -0.056 0.000 0.891 142 T HN 0.471 nan 8.240 nan 0.000 0.544 143 M N 2.499 122.174 119.600 0.126 0.000 2.872 143 M HA 0.680 5.160 4.480 0.000 0.000 0.290 143 M C -0.410 176.124 176.300 0.390 0.000 1.180 143 M CA -1.307 54.145 55.300 0.254 0.000 0.839 143 M CB 1.405 34.129 32.600 0.205 0.000 1.667 143 M HN 0.748 nan 8.290 nan 0.000 0.512 144 W N 0.772 122.128 121.300 0.094 0.000 2.988 144 W HA 0.679 5.339 4.660 0.000 0.000 0.355 144 W C -2.491 174.134 176.519 0.176 0.000 1.233 144 W CA -1.512 55.896 57.345 0.105 0.000 1.176 144 W CB 0.034 29.492 29.460 -0.003 0.000 1.477 144 W HN 0.749 nan 8.180 nan 0.000 0.582 145 Y N 0.310 120.598 120.300 -0.021 0.000 2.524 145 Y HA 0.773 5.323 4.550 0.000 0.000 0.347 145 Y C -0.949 174.749 175.900 -0.336 0.000 1.005 145 Y CA -1.301 56.519 58.100 -0.467 0.000 1.025 145 Y CB 1.560 39.676 38.460 -0.573 0.000 1.275 145 Y HN 0.750 nan 8.280 nan 0.000 0.460 146 H N 0.061 118.899 119.070 -0.387 0.000 3.042 146 H HA 0.500 5.057 4.556 0.000 0.000 0.346 146 H C -1.388 173.924 175.328 -0.026 0.000 1.294 146 H CA -1.529 54.438 56.048 -0.136 0.000 1.141 146 H CB 0.767 30.394 29.762 -0.224 0.000 1.872 146 H HN 1.132 nan 8.280 nan 0.000 0.541 147 C N 1.677 121.194 119.300 0.362 0.000 2.676 147 C HA 0.121 4.581 4.460 0.000 0.000 0.416 147 C C 0.861 176.014 174.990 0.271 0.000 1.299 147 C CA 0.182 59.393 59.018 0.321 0.000 2.048 147 C CB -0.624 27.361 27.740 0.409 0.000 2.713 147 C HN 0.995 nan 8.230 nan 0.000 0.624 148 H N 2.786 121.925 119.070 0.114 0.000 2.581 148 H HA 0.330 4.886 4.556 0.000 0.000 0.275 148 H C -0.300 175.024 175.328 -0.007 0.000 1.126 148 H CA 0.198 56.281 56.048 0.059 0.000 1.097 148 H CB 0.383 30.115 29.762 -0.050 0.000 1.626 148 H HN 0.469 nan 8.280 nan 0.000 0.565 149 V N 2.105 122.065 119.914 0.077 0.000 2.439 149 V HA 0.070 4.190 4.120 0.000 0.000 0.282 149 V C 0.297 176.213 176.094 -0.297 0.000 1.039 149 V CA -0.906 61.333 62.300 -0.102 0.000 0.913 149 V CB 1.273 32.998 31.823 -0.163 0.000 0.983 149 V HN 0.516 nan 8.190 nan 0.000 0.460 150 N N 2.296 120.867 118.700 -0.215 0.000 2.689 150 N HA -0.162 4.578 4.740 0.000 0.000 0.263 150 N C 1.087 176.526 175.510 -0.118 0.000 0.987 150 N CA 1.013 53.942 53.050 -0.201 0.000 0.782 150 N CB -0.802 37.507 38.487 -0.296 0.000 0.903 150 N HN 0.833 nan 8.380 nan 0.000 0.547 151 V N -1.035 118.852 119.914 -0.045 0.000 2.469 151 V HA -0.316 3.804 4.120 0.000 0.000 0.251 151 V C 2.242 178.357 176.094 0.036 0.000 1.064 151 V CA 2.018 64.314 62.300 -0.005 0.000 1.066 151 V CB -0.285 31.486 31.823 -0.086 0.000 0.667 151 V HN 0.604 nan 8.190 nan 0.000 0.461 152 N N 0.954 119.672 118.700 0.029 0.000 2.334 152 N HA -0.286 4.454 4.740 0.000 0.000 0.187 152 N C 1.788 177.328 175.510 0.050 0.000 1.016 152 N CA 2.227 55.304 53.050 0.045 0.000 0.879 152 N CB -0.197 38.311 38.487 0.035 0.000 0.965 152 N HN 0.842 nan 8.380 nan 0.000 0.438 153 E N -0.176 120.076 120.200 0.088 0.000 2.192 153 E HA -0.021 4.329 4.350 0.000 0.000 0.196 153 E C 1.747 178.487 176.600 0.233 0.000 0.922 153 E CA -0.123 56.358 56.400 0.135 0.000 0.924 153 E CB -0.046 29.759 29.700 0.175 0.000 0.911 153 E HN 0.435 nan 8.360 nan 0.000 0.478 154 H N -0.066 119.079 119.070 0.124 0.000 2.353 154 H HA -0.077 4.480 4.556 0.000 0.000 0.300 154 H C 2.246 177.659 175.328 0.142 0.000 1.090 154 H CA 1.447 57.611 56.048 0.195 0.000 1.327 154 H CB 0.535 30.467 29.762 0.283 0.000 1.383 154 H HN 0.081 nan 8.280 nan 0.000 0.508 155 V N 0.198 120.267 119.914 0.258 0.000 2.379 155 V HA -0.157 3.963 4.120 0.000 0.000 0.243 155 V C 2.412 178.584 176.094 0.130 0.000 1.035 155 V CA 1.704 64.153 62.300 0.249 0.000 1.035 155 V CB -0.511 31.363 31.823 0.086 0.000 0.673 155 V HN 0.428 nan 8.190 nan 0.000 0.457 156 T N 1.580 116.143 114.554 0.015 0.000 2.652 156 T HA -0.195 4.155 4.350 0.000 0.000 0.267 156 T C 1.433 175.955 174.700 -0.297 0.000 1.039 156 T CA 2.449 64.490 62.100 -0.099 0.000 1.153 156 T CB -0.253 68.627 68.868 0.021 0.000 0.863 156 T HN 0.652 nan 8.240 nan 0.000 0.428 157 M N -2.058 117.437 119.600 -0.176 0.000 2.410 157 M HA 0.464 4.944 4.480 0.000 0.000 0.376 157 M C 0.499 176.790 176.300 -0.015 0.000 1.051 157 M CA -0.123 55.031 55.300 -0.243 0.000 0.949 157 M CB 1.002 33.658 32.600 0.094 0.000 1.577 157 M HN -0.149 nan 8.290 nan 0.000 0.560 158 R N 1.365 121.827 120.500 -0.064 0.000 2.543 158 R HA 0.381 4.721 4.340 0.000 0.000 0.323 158 R C 0.885 177.070 176.300 -0.191 0.000 1.002 158 R CA 0.408 56.400 56.100 -0.179 0.000 1.106 158 R CB 0.643 30.637 30.300 -0.510 0.000 1.280 158 R HN 0.695 nan 8.270 nan 0.000 0.549 159 G N 1.884 110.585 108.800 -0.166 0.000 2.203 159 G HA2 -0.296 3.664 3.960 0.000 0.000 0.263 159 G HA3 -0.296 3.664 3.960 0.000 0.000 0.263 159 G C 0.398 174.742 174.900 -0.928 0.000 1.012 159 G CA 0.331 45.058 45.100 -0.622 0.000 0.749 159 G HN 0.278 nan 8.290 nan 0.000 0.512 160 M N 0.794 120.139 119.600 -0.425 0.000 3.586 160 M HA 0.355 4.835 4.480 0.000 0.000 0.225 160 M C 0.145 176.617 176.300 0.286 0.000 1.428 160 M CA 0.182 55.409 55.300 -0.121 0.000 1.613 160 M CB -0.606 32.013 32.600 0.031 0.000 1.063 160 M HN 0.479 nan 8.290 nan 0.000 0.593 161 W N -0.487 120.957 121.300 0.240 0.000 3.275 161 W HA 0.770 5.430 4.660 0.000 0.000 0.306 161 W C -0.945 175.487 176.519 -0.145 0.000 1.259 161 W CA -1.231 56.166 57.345 0.086 0.000 1.194 161 W CB 0.610 30.223 29.460 0.255 0.000 1.375 161 W HN 0.318 nan 8.180 nan 0.000 0.564 162 G N 1.371 110.047 108.800 -0.206 0.000 2.608 162 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 162 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 162 G C -3.441 171.347 174.900 -0.186 0.000 1.425 162 G CA -1.246 43.681 45.100 -0.289 0.000 0.787 162 G HN 0.153 nan 8.290 nan 0.000 0.484 163 P HA 0.485 nan 4.420 nan 0.000 0.288 163 P C -1.016 176.447 177.300 0.271 0.000 1.267 163 P CA -0.603 62.599 63.100 0.170 0.000 0.815 163 P CB 2.162 33.919 31.700 0.095 0.000 0.989 164 L N 4.811 126.217 121.223 0.305 0.000 2.353 164 L HA 0.411 4.751 4.340 0.000 0.000 0.270 164 L C -1.101 175.870 176.870 0.169 0.000 1.003 164 L CA -0.579 54.432 54.840 0.285 0.000 0.862 164 L CB 0.297 42.585 42.059 0.382 0.000 1.221 164 L HN 0.131 nan 8.230 nan 0.000 0.430 165 I N 6.160 126.797 120.570 0.110 0.000 2.304 165 I HA 0.328 4.498 4.170 0.000 0.000 0.291 165 I C -0.184 176.034 176.117 0.168 0.000 1.018 165 I CA -0.529 60.813 61.300 0.071 0.000 1.260 165 I CB 1.413 39.354 38.000 -0.099 0.000 1.390 165 I HN 0.211 nan 8.210 nan 0.000 0.475 166 V N 6.460 126.435 119.914 0.102 0.000 2.328 166 V HA 0.266 4.386 4.120 0.000 0.000 0.278 166 V C 0.440 176.566 176.094 0.055 0.000 1.021 166 V CA -0.848 61.505 62.300 0.087 0.000 0.838 166 V CB 1.283 33.140 31.823 0.057 0.000 0.999 166 V HN 0.567 nan 8.190 nan 0.000 0.447 167 E N 6.948 127.192 120.200 0.073 0.000 2.316 167 E HA 0.250 4.600 4.350 0.000 0.000 0.275 167 E C -2.361 174.247 176.600 0.014 0.000 1.029 167 E CA -1.809 54.619 56.400 0.047 0.000 0.871 167 E CB 1.188 30.914 29.700 0.044 0.000 1.022 167 E HN 0.399 nan 8.360 nan 0.000 0.418 168 P HA 0.070 nan 4.420 nan 0.000 0.271 168 P C 0.383 177.694 177.300 0.019 0.000 1.218 168 P CA -0.139 62.970 63.100 0.016 0.000 0.780 168 P CB 1.100 32.819 31.700 0.032 0.000 0.901 169 K N 1.310 121.722 120.400 0.019 0.000 2.097 169 K HA -0.033 4.287 4.320 0.000 0.000 0.206 169 K C 0.381 176.996 176.600 0.024 0.000 1.049 169 K CA 1.191 57.488 56.287 0.017 0.000 0.933 169 K CB -0.052 32.458 32.500 0.016 0.000 0.717 169 K HN 0.505 nan 8.250 nan 0.000 0.442 170 N N 1.699 120.420 118.700 0.035 0.000 2.776 170 N HA 0.240 4.981 4.740 0.000 0.000 0.245 170 N C -2.754 172.790 175.510 0.057 0.000 1.121 170 N CA -1.106 51.969 53.050 0.042 0.000 0.852 170 N CB 1.495 40.007 38.487 0.041 0.000 1.142 170 N HN -0.032 nan 8.380 nan 0.000 0.514 171 P HA 0.145 nan 4.420 nan 0.000 0.269 171 P C 0.397 177.755 177.300 0.096 0.000 1.209 171 P CA -0.177 62.971 63.100 0.080 0.000 0.776 171 P CB 1.059 32.798 31.700 0.064 0.000 0.876 172 L N 4.589 125.896 121.223 0.139 0.000 2.464 172 L HA 0.132 4.472 4.340 0.000 0.000 0.264 172 L C -1.060 175.874 176.870 0.106 0.000 1.199 172 L CA -1.482 53.432 54.840 0.124 0.000 0.818 172 L CB 0.118 42.265 42.059 0.147 0.000 1.102 172 L HN 0.338 nan 8.230 nan 0.000 0.473 173 P HA -0.232 nan 4.420 nan 0.000 0.216 173 P C 1.637 178.984 177.300 0.077 0.000 1.154 173 P CA 1.442 64.581 63.100 0.065 0.000 0.865 173 P CB 0.187 31.916 31.700 0.048 0.000 0.789 174 I N -0.358 120.267 120.570 0.091 0.000 2.286 174 I HA -0.251 3.919 4.170 0.000 0.000 0.248 174 I C 1.969 178.169 176.117 0.138 0.000 1.115 174 I CA 1.642 63.006 61.300 0.107 0.000 1.392 174 I CB -0.199 37.863 38.000 0.104 0.000 1.065 174 I HN -0.043 nan 8.210 nan 0.000 0.418 175 E N 0.504 120.808 120.200 0.174 0.000 2.110 175 E HA -0.267 4.083 4.350 0.000 0.000 0.193 175 E C 1.983 178.636 176.600 0.088 0.000 0.988 175 E CA 1.170 57.655 56.400 0.142 0.000 0.804 175 E CB -0.074 29.711 29.700 0.142 0.000 0.745 175 E HN 0.513 nan 8.360 nan 0.000 0.458 176 K N 0.310 120.758 120.400 0.081 0.000 2.365 176 K HA -0.065 4.255 4.320 0.000 0.000 0.199 176 K C 2.231 178.865 176.600 0.056 0.000 1.045 176 K CA 1.422 57.745 56.287 0.061 0.000 0.962 176 K CB -0.031 32.502 32.500 0.055 0.000 0.759 176 K HN 0.180 nan 8.250 nan 0.000 0.469 177 T N -1.767 112.824 114.554 0.063 0.000 3.055 177 T HA 0.029 4.379 4.350 0.000 0.000 0.265 177 T C 0.816 175.550 174.700 0.057 0.000 1.111 177 T CA -0.090 62.044 62.100 0.057 0.000 1.118 177 T CB -0.156 68.747 68.868 0.059 0.000 0.909 177 T HN -0.200 nan 8.240 nan 0.000 0.501 178 V N 3.467 123.417 119.914 0.061 0.000 2.572 178 V HA 0.238 4.358 4.120 0.000 0.000 0.291 178 V C 1.891 178.015 176.094 0.049 0.000 1.039 178 V CA 0.611 62.946 62.300 0.058 0.000 1.055 178 V CB 0.923 32.781 31.823 0.059 0.000 0.969 178 V HN 0.718 nan 8.190 nan 0.000 0.482 179 T N 1.489 116.074 114.554 0.052 0.000 3.023 179 T HA 0.257 4.607 4.350 0.000 0.000 0.249 179 T C 0.462 175.186 174.700 0.041 0.000 1.050 179 T CA 0.068 62.195 62.100 0.045 0.000 1.088 179 T CB 0.261 69.156 68.868 0.044 0.000 0.946 179 T HN 0.557 nan 8.240 nan 0.000 0.480 180 K N 0.897 121.335 120.400 0.063 0.000 2.501 180 K HA 0.543 4.863 4.320 0.000 0.000 0.252 180 K C -2.112 174.524 176.600 0.060 0.000 0.934 180 K CA -0.781 55.532 56.287 0.044 0.000 0.797 180 K CB 2.249 34.841 32.500 0.153 0.000 1.270 180 K HN -0.053 nan 8.250 nan 0.000 0.431 181 D N 1.650 121.985 120.400 -0.109 0.000 2.502 181 D HA 0.365 5.006 4.640 0.000 0.000 0.249 181 D C -1.483 174.700 176.300 -0.195 0.000 1.092 181 D CA -0.237 53.732 54.000 -0.052 0.000 0.839 181 D CB 0.935 41.693 40.800 -0.070 0.000 1.264 181 D HN 0.333 nan 8.370 nan 0.000 0.511 182 Y N 1.798 122.108 120.300 0.017 0.000 2.462 182 Y HA 0.516 5.066 4.550 0.000 0.000 0.346 182 Y C 0.092 176.032 175.900 0.067 0.000 0.976 182 Y CA -0.942 57.193 58.100 0.057 0.000 1.044 182 Y CB 1.910 40.338 38.460 -0.053 0.000 1.230 182 Y HN 0.169 nan 8.280 nan 0.000 0.455 183 I N 4.843 125.589 120.570 0.294 0.000 2.362 183 I HA 0.345 4.515 4.170 0.000 0.000 0.289 183 I C -1.051 175.215 176.117 0.249 0.000 0.994 183 I CA -0.553 60.873 61.300 0.210 0.000 1.158 183 I CB 1.051 39.174 38.000 0.205 0.000 1.315 183 I HN 0.348 nan 8.210 nan 0.000 0.451 184 L N 7.151 128.457 121.223 0.139 0.000 2.345 184 L HA 0.540 4.880 4.340 0.000 0.000 0.274 184 L C -0.570 176.276 176.870 -0.040 0.000 0.999 184 L CA -0.455 54.457 54.840 0.120 0.000 0.849 184 L CB 1.227 43.355 42.059 0.115 0.000 1.220 184 L HN 0.565 nan 8.230 nan 0.000 0.422 185 M N 5.163 124.709 119.600 -0.091 0.000 2.113 185 M HA 0.460 4.940 4.480 0.000 0.000 0.352 185 M C -0.669 175.433 176.300 -0.330 0.000 1.170 185 M CA -0.348 54.790 55.300 -0.271 0.000 1.053 185 M CB 1.598 34.057 32.600 -0.235 0.000 1.601 185 M HN 0.432 nan 8.290 nan 0.000 0.459 186 L N 2.741 123.692 121.223 -0.453 0.000 2.282 186 L HA 0.563 4.903 4.340 0.000 0.000 0.288 186 L C -0.179 176.375 176.870 -0.527 0.000 1.033 186 L CA -0.332 54.216 54.840 -0.486 0.000 0.807 186 L CB 1.380 43.009 42.059 -0.717 0.000 1.209 186 L HN 0.669 nan 8.230 nan 0.000 0.423 187 S N 1.237 116.731 115.700 -0.343 0.000 2.569 187 S HA 0.558 5.028 4.470 0.000 0.000 0.280 187 S C -1.398 173.119 174.600 -0.138 0.000 1.111 187 S CA -0.962 57.021 58.200 -0.362 0.000 0.887 187 S CB 2.250 65.165 63.200 -0.476 0.000 1.095 187 S HN 0.492 nan 8.310 nan 0.000 0.476 188 D N 0.799 121.022 120.400 -0.294 0.000 2.649 188 D HA 0.438 5.078 4.640 0.000 0.000 0.249 188 D C -1.394 174.809 176.300 -0.161 0.000 1.112 188 D CA -0.243 53.680 54.000 -0.128 0.000 0.850 188 D CB 1.372 41.963 40.800 -0.349 0.000 1.399 188 D HN 0.393 nan 8.370 nan 0.000 0.503 189 W N 0.574 121.858 121.300 -0.027 0.000 2.761 189 W HA 0.495 5.155 4.660 0.000 0.000 0.340 189 W C -0.473 176.025 176.519 -0.035 0.000 1.072 189 W CA -0.982 56.310 57.345 -0.087 0.000 1.215 189 W CB 1.420 30.703 29.460 -0.295 0.000 1.420 189 W HN -0.026 nan 8.180 nan 0.000 0.519 190 V N 2.652 122.694 119.914 0.212 0.000 2.275 190 V HA 0.070 4.190 4.120 0.000 0.000 0.272 190 V C 0.967 177.297 176.094 0.393 0.000 1.028 190 V CA -0.350 62.022 62.300 0.119 0.000 0.810 190 V CB 0.578 32.354 31.823 -0.078 0.000 1.043 190 V HN 0.784 nan 8.190 nan 0.000 0.453 191 S N 2.701 118.614 115.700 0.355 0.000 2.469 191 S HA -0.159 4.311 4.470 0.000 0.000 0.238 191 S C 2.050 176.625 174.600 -0.041 0.000 0.998 191 S CA 1.292 59.647 58.200 0.259 0.000 0.957 191 S CB -0.277 63.082 63.200 0.265 0.000 0.764 191 S HN 0.926 nan 8.310 nan 0.000 0.514 192 S N -0.032 115.586 115.700 -0.137 0.000 2.442 192 S HA -0.031 4.439 4.470 0.000 0.000 0.236 192 S C 0.997 175.281 174.600 -0.526 0.000 1.007 192 S CA 0.365 58.326 58.200 -0.398 0.000 0.965 192 S CB -0.932 61.925 63.200 -0.571 0.000 0.773 192 S HN 0.856 nan 8.310 nan 0.000 0.504 193 W N 0.927 122.187 121.300 -0.067 0.000 3.123 193 W HA 0.665 5.325 4.660 0.000 0.000 0.383 193 W C 2.185 178.506 176.519 -0.329 0.000 1.102 193 W CA -0.383 56.902 57.345 -0.099 0.000 1.865 193 W CB 0.008 29.480 29.460 0.019 0.000 1.111 193 W HN 0.321 nan 8.180 nan 0.000 0.621 194 A N 1.347 123.849 122.820 -0.531 0.000 1.917 194 A HA -0.219 4.101 4.320 0.000 0.000 0.219 194 A C 1.619 178.829 177.584 -0.623 0.000 1.182 194 A CA 1.670 52.902 52.037 -1.341 0.000 0.633 194 A CB -0.412 17.948 19.000 -1.067 0.000 0.819 194 A HN 0.275 nan 8.150 nan 0.000 0.448 195 N N -0.692 117.838 118.700 -0.283 0.000 2.338 195 N HA 0.157 4.897 4.740 0.000 0.000 0.251 195 N C -0.813 174.674 175.510 -0.039 0.000 1.199 195 N CA 0.077 53.063 53.050 -0.106 0.000 0.879 195 N CB 0.711 39.149 38.487 -0.082 0.000 1.159 195 N HN 0.433 nan 8.380 nan 0.000 0.514 196 K N 1.704 122.103 120.400 -0.003 0.000 2.724 196 K HA 0.262 4.583 4.320 0.000 0.000 0.198 196 K C -2.536 174.081 176.600 0.027 0.000 1.099 196 K CA -1.396 54.940 56.287 0.081 0.000 1.025 196 K CB 1.308 33.985 32.500 0.295 0.000 1.509 196 K HN 0.049 nan 8.250 nan 0.000 0.564 197 P HA -0.038 nan 4.420 nan 0.000 0.268 197 P C 0.721 178.050 177.300 0.050 0.000 1.205 197 P CA 0.848 63.878 63.100 -0.117 0.000 0.771 197 P CB 0.997 32.453 31.700 -0.406 0.000 0.858 198 G N 1.248 110.144 108.800 0.160 0.000 2.176 198 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 198 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 198 G C -0.177 174.726 174.900 0.005 0.000 0.979 198 G CA -0.041 45.121 45.100 0.104 0.000 0.641 198 G HN 0.619 nan 8.290 nan 0.000 0.530 199 E N -0.998 119.155 120.200 -0.079 0.000 2.393 199 E HA 0.640 4.990 4.350 0.000 0.000 0.273 199 E C 0.255 176.433 176.600 -0.703 0.000 0.918 199 E CA -0.395 55.796 56.400 -0.347 0.000 0.773 199 E CB 2.297 31.830 29.700 -0.278 0.000 1.275 199 E HN 1.531 nan 8.360 nan 0.000 0.451 200 G N -0.630 107.385 108.800 -1.308 0.000 2.440 200 G HA2 0.309 4.269 3.960 0.000 0.000 0.684 200 G HA3 0.309 4.269 3.960 0.000 0.000 0.684 200 G C 0.240 174.744 174.900 -0.659 0.000 1.309 200 G CA -0.019 44.047 45.100 -1.723 0.000 0.931 200 G HN 1.226 nan 8.290 nan 0.000 0.612 201 G N -1.129 107.444 108.800 -0.379 0.000 2.291 201 G HA2 0.258 4.218 3.960 0.000 0.000 0.271 201 G HA3 0.258 4.218 3.960 0.000 0.000 0.271 201 G C 0.260 175.144 174.900 -0.026 0.000 1.099 201 G CA 0.914 45.962 45.100 -0.086 0.000 0.919 201 G HN 2.278 nan 8.290 nan 0.000 0.496 202 I N -3.407 117.178 120.570 0.025 0.000 2.934 202 I HA 0.821 4.992 4.170 0.000 0.000 0.306 202 I C -2.406 173.794 176.117 0.139 0.000 1.110 202 I CA -3.441 57.900 61.300 0.067 0.000 1.019 202 I CB 1.802 39.825 38.000 0.039 0.000 1.227 202 I HN -0.105 nan 8.210 nan 0.000 0.434 203 P HA 0.159 nan 4.420 nan 0.000 0.264 203 P C 0.720 178.108 177.300 0.147 0.000 1.183 203 P CA 1.271 64.450 63.100 0.130 0.000 0.763 203 P CB 0.554 32.313 31.700 0.099 0.000 0.807 204 G N 1.699 110.589 108.800 0.150 0.000 2.213 204 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 204 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 204 G C -0.013 174.977 174.900 0.150 0.000 0.991 204 G CA -0.316 44.867 45.100 0.138 0.000 0.629 204 G HN 0.524 nan 8.290 nan 0.000 0.517 205 D N 0.411 120.922 120.400 0.185 0.000 2.488 205 D HA 0.381 5.021 4.640 0.000 0.000 0.238 205 D C 0.488 176.857 176.300 0.116 0.000 1.138 205 D CA 0.434 54.520 54.000 0.145 0.000 0.873 205 D CB 1.488 42.344 40.800 0.093 0.000 1.183 205 D HN 0.212 nan 8.370 nan 0.000 0.458 206 V N 4.392 124.338 119.914 0.053 0.000 2.313 206 V HA 0.212 4.332 4.120 0.000 0.000 0.278 206 V C 0.011 176.163 176.094 0.098 0.000 1.017 206 V CA -0.699 61.678 62.300 0.128 0.000 0.823 206 V CB -0.006 31.876 31.823 0.098 0.000 1.010 206 V HN 0.336 nan 8.190 nan 0.000 0.443 207 F N 4.385 124.457 119.950 0.203 0.000 2.529 207 F HA 0.282 4.809 4.527 0.000 0.000 0.365 207 F C 1.066 176.933 175.800 0.111 0.000 1.102 207 F CA 0.237 58.325 58.000 0.147 0.000 1.271 207 F CB 1.010 40.121 39.000 0.184 0.000 1.120 207 F HN 0.726 nan 8.300 nan 0.000 0.579 208 D N -0.205 120.243 120.400 0.079 0.000 2.430 208 D HA 0.072 4.712 4.640 0.000 0.000 0.289 208 D C -0.823 175.220 176.300 -0.428 0.000 1.215 208 D CA 0.007 53.979 54.000 -0.047 0.000 0.838 208 D CB -0.389 40.418 40.800 0.013 0.000 1.290 208 D HN 0.336 nan 8.370 nan 0.000 0.521 209 Y N -0.227 119.845 120.300 -0.380 0.000 2.512 209 Y HA 0.606 5.156 4.550 0.000 0.000 0.348 209 Y C -1.185 174.393 175.900 -0.537 0.000 0.990 209 Y CA -1.122 56.807 58.100 -0.286 0.000 1.033 209 Y CB 2.030 40.437 38.460 -0.087 0.000 1.259 209 Y HN -0.259 nan 8.280 nan 0.000 0.461 210 Y N 0.116 120.651 120.300 0.392 0.000 2.470 210 Y HA 0.632 5.183 4.550 0.000 0.000 0.341 210 Y C -0.287 175.791 175.900 0.298 0.000 1.021 210 Y CA -1.204 57.078 58.100 0.303 0.000 1.025 210 Y CB 2.427 40.968 38.460 0.135 0.000 1.266 210 Y HN 0.541 nan 8.280 nan 0.000 0.448 211 T N 0.056 114.863 114.554 0.421 0.000 2.903 211 T HA 0.796 5.146 4.350 0.000 0.000 0.299 211 T C -1.011 173.838 174.700 0.248 0.000 1.093 211 T CA -0.773 61.545 62.100 0.362 0.000 1.002 211 T CB 1.590 70.730 68.868 0.453 0.000 1.127 211 T HN 0.474 nan 8.240 nan 0.000 0.488 212 I N 2.582 123.326 120.570 0.289 0.000 2.339 212 I HA 0.340 4.510 4.170 0.000 0.000 0.290 212 I C -0.219 176.031 176.117 0.223 0.000 0.994 212 I CA -0.872 60.575 61.300 0.245 0.000 1.191 212 I CB 0.921 39.153 38.000 0.386 0.000 1.343 212 I HN 0.711 nan 8.210 nan 0.000 0.458 213 N N 5.463 124.196 118.700 0.056 0.000 2.714 213 N HA -0.270 4.470 4.740 0.000 0.000 0.252 213 N C 0.685 176.244 175.510 0.082 0.000 1.014 213 N CA 1.096 54.077 53.050 -0.114 0.000 0.735 213 N CB -0.795 37.281 38.487 -0.686 0.000 0.924 213 N HN 1.012 nan 8.380 nan 0.000 0.540 214 A N -2.965 120.066 122.820 0.350 0.000 2.979 214 A HA -0.287 4.033 4.320 0.000 0.000 0.260 214 A C 0.204 177.898 177.584 0.185 0.000 1.282 214 A CA 1.683 53.920 52.037 0.334 0.000 0.971 214 A CB -0.799 18.323 19.000 0.203 0.000 1.124 214 A HN 0.309 nan 8.150 nan 0.000 0.826 215 K N 0.348 120.931 120.400 0.306 0.000 2.316 215 K HA 0.702 5.022 4.320 0.000 0.000 0.251 215 K C -0.366 176.392 176.600 0.263 0.000 0.934 215 K CA -0.296 56.138 56.287 0.245 0.000 0.802 215 K CB 1.918 34.586 32.500 0.280 0.000 1.171 215 K HN 0.275 nan 8.250 nan 0.000 0.426 216 S N 1.340 117.160 115.700 0.201 0.000 2.617 216 S HA 0.380 4.850 4.470 0.000 0.000 0.283 216 S C -0.189 174.579 174.600 0.280 0.000 1.189 216 S CA -0.728 57.640 58.200 0.280 0.000 1.036 216 S CB 0.558 63.938 63.200 0.300 0.000 1.014 216 S HN 0.468 nan 8.310 nan 0.000 0.522 217 F N 4.626 124.700 119.950 0.207 0.000 2.602 217 F HA 0.188 4.716 4.527 0.000 0.000 0.367 217 F C -1.527 174.364 175.800 0.152 0.000 1.126 217 F CA -1.380 56.738 58.000 0.196 0.000 1.321 217 F CB 0.774 39.852 39.000 0.129 0.000 1.094 217 F HN 0.348 nan 8.300 nan 0.000 0.594 218 P HA 0.044 nan 4.420 nan 0.000 0.258 218 P C -0.390 176.780 177.300 -0.216 0.000 1.416 218 P CA 0.542 63.068 63.100 -0.957 0.000 0.927 218 P CB 0.068 31.352 31.700 -0.695 0.000 1.444 219 E N -0.251 119.883 120.200 -0.111 0.000 2.465 219 E HA 0.059 4.409 4.350 0.000 0.000 0.195 219 E C 0.620 177.063 176.600 -0.261 0.000 1.028 219 E CA 0.004 56.308 56.400 -0.161 0.000 0.899 219 E CB 0.246 29.877 29.700 -0.114 0.000 1.032 219 E HN 0.329 nan 8.360 nan 0.000 0.468 220 T N -1.077 113.412 114.554 -0.109 0.000 2.729 220 T HA 0.225 4.575 4.350 0.000 0.000 0.298 220 T C 0.401 174.781 174.700 -0.533 0.000 1.013 220 T CA -0.745 61.181 62.100 -0.290 0.000 0.957 220 T CB 1.042 70.115 68.868 0.342 0.000 1.130 220 T HN -0.199 nan 8.240 nan 0.000 0.526 221 Q N 1.178 120.676 119.800 -0.503 0.000 2.365 221 Q HA 0.451 4.791 4.340 0.000 0.000 0.269 221 Q C -2.622 173.524 176.000 0.244 0.000 1.061 221 Q CA -2.425 53.160 55.803 -0.364 0.000 0.816 221 Q CB 1.965 30.473 28.738 -0.384 0.000 1.325 221 Q HN 0.510 nan 8.270 nan 0.000 0.446 222 P HA 0.201 nan 4.420 nan 0.000 0.272 222 P C -0.303 177.295 177.300 0.495 0.000 1.223 222 P CA -0.124 63.298 63.100 0.536 0.000 0.784 222 P CB 0.810 32.813 31.700 0.505 0.000 0.923 223 I N 3.010 123.757 120.570 0.295 0.000 2.312 223 I HA 0.227 4.397 4.170 0.000 0.000 0.291 223 I C 1.136 177.294 176.117 0.067 0.000 1.031 223 I CA -0.244 61.103 61.300 0.079 0.000 1.293 223 I CB 0.337 38.116 38.000 -0.367 0.000 1.403 223 I HN 0.087 nan 8.210 nan 0.000 0.484 224 R N 6.186 126.750 120.500 0.107 0.000 2.255 224 R HA 0.644 4.984 4.340 0.000 0.000 0.326 224 R C -0.656 175.634 176.300 -0.017 0.000 0.986 224 R CA -0.541 55.557 56.100 -0.004 0.000 0.847 224 R CB 1.775 31.983 30.300 -0.154 0.000 1.111 224 R HN 0.544 nan 8.270 nan 0.000 0.452 225 V N -0.490 119.357 119.914 -0.111 0.000 3.167 225 V HA 0.721 4.841 4.120 0.000 0.000 0.310 225 V C -1.017 174.971 176.094 -0.177 0.000 1.207 225 V CA -1.131 61.060 62.300 -0.181 0.000 1.059 225 V CB 2.244 33.843 31.823 -0.373 0.000 1.079 225 V HN 0.816 nan 8.190 nan 0.000 0.446 226 K N 0.229 120.552 120.400 -0.128 0.000 2.444 226 K HA 0.600 4.920 4.320 0.000 0.000 0.252 226 K C -0.791 175.850 176.600 0.067 0.000 0.993 226 K CA -0.969 55.321 56.287 0.005 0.000 0.847 226 K CB 2.387 34.918 32.500 0.050 0.000 1.340 226 K HN 0.740 nan 8.250 nan 0.000 0.446 227 K N 0.239 120.799 120.400 0.267 0.000 2.472 227 K HA 0.084 4.404 4.320 0.000 0.000 0.280 227 K C 0.572 177.269 176.600 0.161 0.000 1.028 227 K CA 1.751 58.223 56.287 0.308 0.000 1.045 227 K CB -0.158 32.503 32.500 0.268 0.000 0.902 227 K HN 0.888 nan 8.250 nan 0.000 0.478 228 G N 3.090 111.978 108.800 0.147 0.000 2.232 228 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 228 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 228 G C -0.209 174.733 174.900 0.069 0.000 0.996 228 G CA -0.032 45.124 45.100 0.094 0.000 0.626 228 G HN 0.699 nan 8.290 nan 0.000 0.509 229 D N 0.324 120.756 120.400 0.052 0.000 2.400 229 D HA 0.435 5.075 4.640 0.000 0.000 0.238 229 D C 0.313 176.634 176.300 0.034 0.000 1.157 229 D CA 0.566 54.583 54.000 0.029 0.000 0.889 229 D CB 1.654 42.447 40.800 -0.013 0.000 1.199 229 D HN 0.242 nan 8.370 nan 0.000 0.436 230 V N 3.555 123.493 119.914 0.039 0.000 2.443 230 V HA 0.339 4.459 4.120 0.000 0.000 0.293 230 V C 0.244 176.368 176.094 0.050 0.000 1.021 230 V CA -0.794 61.531 62.300 0.042 0.000 0.848 230 V CB 1.321 33.175 31.823 0.052 0.000 0.998 230 V HN 0.355 nan 8.190 nan 0.000 0.424 231 I N 1.991 122.580 120.570 0.032 0.000 2.607 231 I HA 0.770 4.940 4.170 0.000 0.000 0.305 231 I C -0.268 175.891 176.117 0.070 0.000 0.995 231 I CA -0.850 60.494 61.300 0.073 0.000 1.148 231 I CB 1.669 39.682 38.000 0.022 0.000 1.323 231 I HN 0.607 nan 8.210 nan 0.000 0.461 232 R N 6.015 126.589 120.500 0.123 0.000 2.360 232 R HA 0.589 4.929 4.340 0.000 0.000 0.318 232 R C -1.731 174.639 176.300 0.117 0.000 0.950 232 R CA -0.642 55.515 56.100 0.095 0.000 0.837 232 R CB 1.277 31.617 30.300 0.067 0.000 1.165 232 R HN 0.805 nan 8.270 nan 0.000 0.458 233 L N 5.817 127.079 121.223 0.064 0.000 2.255 233 L HA 0.478 4.818 4.340 0.000 0.000 0.289 233 L C 0.179 177.084 176.870 0.057 0.000 1.046 233 L CA -0.607 54.263 54.840 0.050 0.000 0.816 233 L CB 1.298 43.344 42.059 -0.022 0.000 1.197 233 L HN 0.498 nan 8.230 nan 0.000 0.427 234 R N 4.955 125.491 120.500 0.060 0.000 2.235 234 R HA 0.423 4.763 4.340 0.000 0.000 0.338 234 R C -0.817 175.489 176.300 0.011 0.000 1.087 234 R CA -0.379 55.737 56.100 0.027 0.000 0.948 234 R CB 0.464 30.765 30.300 0.002 0.000 1.099 234 R HN 0.538 nan 8.270 nan 0.000 0.483 235 L N 5.246 126.478 121.223 0.015 0.000 2.290 235 L HA 0.445 4.785 4.340 0.000 0.000 0.284 235 L C 0.075 176.881 176.870 -0.107 0.000 1.078 235 L CA -0.359 54.470 54.840 -0.018 0.000 0.815 235 L CB 0.818 42.904 42.059 0.046 0.000 1.162 235 L HN 0.471 nan 8.230 nan 0.000 0.435 236 I N 2.360 122.792 120.570 -0.229 0.000 2.418 236 I HA 0.264 4.434 4.170 0.000 0.000 0.287 236 I C 0.694 176.480 176.117 -0.552 0.000 1.008 236 I CA -0.426 60.596 61.300 -0.463 0.000 1.104 236 I CB 1.898 39.544 38.000 -0.591 0.000 1.264 236 I HN 0.660 nan 8.210 nan 0.000 0.438 237 G N 4.420 112.904 108.800 -0.527 0.000 2.985 237 G HA2 0.343 4.303 3.960 0.000 0.000 0.282 237 G HA3 0.343 4.303 3.960 0.000 0.000 0.282 237 G C 0.825 175.344 174.900 -0.635 0.000 0.791 237 G CA -0.074 44.795 45.100 -0.386 0.000 1.934 237 G HN 0.839 nan 8.290 nan 0.000 0.563 238 A N 1.473 123.804 122.820 -0.815 0.000 2.208 238 A HA 0.501 4.821 4.320 0.000 0.000 0.209 238 A C 1.554 178.784 177.584 -0.590 0.000 1.161 238 A CA 0.739 52.194 52.037 -0.969 0.000 0.782 238 A CB 0.179 18.389 19.000 -1.316 0.000 0.816 238 A HN 0.699 nan 8.150 nan 0.000 0.477 239 G N -1.282 107.292 108.800 -0.377 0.000 2.557 239 G HA2 0.356 4.316 3.960 0.000 0.000 0.302 239 G HA3 0.356 4.316 3.960 0.000 0.000 0.302 239 G C 0.054 174.873 174.900 -0.134 0.000 1.311 239 G CA 0.340 45.294 45.100 -0.242 0.000 1.030 239 G HN 0.147 nan 8.290 nan 0.000 0.509 240 D N -2.264 118.051 120.400 -0.142 0.000 2.348 240 D HA 0.070 4.710 4.640 0.000 0.000 0.211 240 D C 0.653 176.960 176.300 0.012 0.000 0.998 240 D CA 0.326 54.291 54.000 -0.059 0.000 0.873 240 D CB 0.066 40.852 40.800 -0.022 0.000 0.925 240 D HN 0.432 nan 8.370 nan 0.000 0.524 241 H N -0.990 117.902 119.070 -0.297 0.000 2.595 241 H HA 0.412 4.968 4.556 0.000 0.000 0.346 241 H C -0.442 174.629 175.328 -0.429 0.000 1.181 241 H CA -1.423 54.412 56.048 -0.355 0.000 1.242 241 H CB 1.839 31.375 29.762 -0.378 0.000 1.652 241 H HN -0.248 nan 8.280 nan 0.000 0.548 242 V N 2.894 122.686 119.914 -0.204 0.000 2.686 242 V HA 0.024 4.144 4.120 0.000 0.000 0.295 242 V C 0.223 176.136 176.094 -0.301 0.000 1.055 242 V CA -0.006 62.183 62.300 -0.186 0.000 1.050 242 V CB 0.517 32.279 31.823 -0.101 0.000 0.984 242 V HN 0.675 nan 8.190 nan 0.000 0.482 243 H N 2.493 121.615 119.070 0.088 0.000 2.679 243 H HA 0.701 5.257 4.556 0.000 0.000 0.367 243 H C -0.273 175.084 175.328 0.048 0.000 1.162 243 H CA -0.666 55.450 56.048 0.113 0.000 1.181 243 H CB 2.178 31.991 29.762 0.084 0.000 1.693 243 H HN 0.666 nan 8.280 nan 0.000 0.538 244 A N 3.728 126.647 122.820 0.165 0.000 2.536 244 A HA 0.305 4.625 4.320 0.000 0.000 0.329 244 A C -0.435 177.203 177.584 0.090 0.000 1.321 244 A CA -0.608 51.475 52.037 0.076 0.000 0.804 244 A CB -0.231 18.789 19.000 0.033 0.000 1.126 244 A HN 0.394 nan 8.150 nan 0.000 0.480 245 I N 3.137 123.746 120.570 0.064 0.000 2.363 245 I HA 0.163 4.333 4.170 0.000 0.000 0.292 245 I C 0.162 176.309 176.117 0.049 0.000 1.075 245 I CA 0.144 61.471 61.300 0.045 0.000 1.333 245 I CB 0.025 38.041 38.000 0.027 0.000 1.415 245 I HN 0.682 nan 8.210 nan 0.000 0.502 246 H N 5.260 124.262 119.070 -0.114 0.000 2.466 246 H HA 0.535 5.091 4.556 0.000 0.000 0.338 246 H C -0.932 174.370 175.328 -0.043 0.000 1.091 246 H CA -0.317 55.672 56.048 -0.098 0.000 1.207 246 H CB 1.300 31.000 29.762 -0.103 0.000 1.466 246 H HN 0.501 nan 8.280 nan 0.000 0.493 247 T N 5.683 119.999 114.554 -0.395 0.000 2.786 247 T HA 0.229 4.579 4.350 0.000 0.000 0.283 247 T C -0.378 174.153 174.700 -0.282 0.000 0.992 247 T CA -0.666 61.279 62.100 -0.257 0.000 0.954 247 T CB 0.195 68.990 68.868 -0.123 0.000 0.934 247 T HN 0.619 nan 8.240 nan 0.000 0.440 248 H N 1.038 119.944 119.070 -0.272 0.000 2.707 248 H HA 0.343 4.899 4.556 0.000 0.000 0.359 248 H C 1.482 176.700 175.328 -0.183 0.000 1.113 248 H CA 0.480 56.481 56.048 -0.078 0.000 1.422 248 H CB 0.785 30.704 29.762 0.260 0.000 1.443 248 H HN 1.040 nan 8.280 nan 0.000 0.591 249 G N 1.825 110.408 108.800 -0.360 0.000 2.189 249 G HA2 -0.236 3.725 3.960 0.000 0.000 0.267 249 G HA3 -0.236 3.725 3.960 0.000 0.000 0.267 249 G C -0.021 174.185 174.900 -1.156 0.000 0.975 249 G CA 0.269 44.646 45.100 -1.205 0.000 0.644 249 G HN 0.810 nan 8.290 nan 0.000 0.537 250 H N -1.357 117.451 119.070 -0.437 0.000 3.016 250 H HA 0.473 5.029 4.556 0.000 0.000 0.362 250 H C -0.417 174.811 175.328 -0.167 0.000 1.233 250 H CA -0.862 55.017 56.048 -0.281 0.000 1.124 250 H CB 1.608 31.223 29.762 -0.245 0.000 1.850 250 H HN 0.107 nan 8.280 nan 0.000 0.549 251 I N 1.639 122.212 120.570 0.004 0.000 2.325 251 I HA 0.065 4.235 4.170 0.000 0.000 0.291 251 I C 0.319 176.442 176.117 0.010 0.000 1.019 251 I CA -0.116 61.180 61.300 -0.006 0.000 1.302 251 I CB 0.954 38.945 38.000 -0.016 0.000 1.401 251 I HN 0.276 nan 8.210 nan 0.000 0.485 252 S N 6.353 122.054 115.700 0.000 0.000 2.448 252 S HA 0.192 4.662 4.470 0.000 0.000 0.279 252 S C -0.154 174.449 174.600 0.005 0.000 1.195 252 S CA -0.584 57.615 58.200 -0.001 0.000 1.051 252 S CB 0.317 63.512 63.200 -0.009 0.000 0.948 252 S HN 0.487 nan 8.310 nan 0.000 0.493 253 Q N 2.806 122.618 119.800 0.020 0.000 2.430 253 Q HA 0.358 4.698 4.340 0.000 0.000 0.245 253 Q C -0.648 175.382 176.000 0.050 0.000 1.021 253 Q CA -0.144 55.676 55.803 0.027 0.000 0.867 253 Q CB 0.742 29.500 28.738 0.035 0.000 1.210 253 Q HN 0.633 nan 8.270 nan 0.000 0.487 254 I N 1.833 122.425 120.570 0.038 0.000 2.483 254 I HA 0.038 4.208 4.170 0.000 0.000 0.291 254 I C 0.840 177.013 176.117 0.092 0.000 1.112 254 I CA 0.128 61.475 61.300 0.078 0.000 1.350 254 I CB 0.660 38.673 38.000 0.022 0.000 1.419 254 I HN 0.716 nan 8.210 nan 0.000 0.523 255 A N 6.625 129.531 122.820 0.144 0.000 2.192 255 A HA 0.406 4.726 4.320 0.000 0.000 0.208 255 A C 0.331 177.781 177.584 -0.223 0.000 1.220 255 A CA 0.359 52.395 52.037 -0.002 0.000 0.900 255 A CB 0.391 19.438 19.000 0.079 0.000 0.937 255 A HN 0.535 nan 8.150 nan 0.000 0.487 256 F N -0.366 119.663 119.950 0.132 0.000 2.569 256 F HA 0.507 5.034 4.527 0.000 0.000 0.312 256 F C -0.176 175.693 175.800 0.116 0.000 1.109 256 F CA -0.773 57.296 58.000 0.116 0.000 0.919 256 F CB 2.029 41.073 39.000 0.073 0.000 1.211 256 F HN -0.079 nan 8.300 nan 0.000 0.446 257 K N 2.128 122.664 120.400 0.228 0.000 2.345 257 K HA 0.336 4.656 4.320 0.000 0.000 0.255 257 K C -0.961 175.681 176.600 0.069 0.000 0.934 257 K CA -0.487 55.776 56.287 -0.039 0.000 0.801 257 K CB 1.187 33.663 32.500 -0.040 0.000 1.137 257 K HN 0.688 nan 8.250 nan 0.000 0.424 258 D N 3.346 123.717 120.400 -0.048 0.000 2.737 258 D HA -0.214 4.426 4.640 0.000 0.000 0.233 258 D C 0.764 177.169 176.300 0.176 0.000 1.155 258 D CA 1.912 55.978 54.000 0.110 0.000 0.667 258 D CB -1.280 39.645 40.800 0.209 0.000 1.060 258 D HN 1.068 nan 8.370 nan 0.000 0.427 259 G N -1.670 107.189 108.800 0.099 0.000 2.284 259 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 259 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 259 G C 0.248 175.165 174.900 0.027 0.000 1.012 259 G CA 0.121 45.210 45.100 -0.018 0.000 0.618 259 G HN 0.399 nan 8.290 nan 0.000 0.521 260 F N 3.664 123.754 119.950 0.233 0.000 2.404 260 F HA 0.499 5.026 4.527 0.000 0.000 0.345 260 F C -1.416 174.500 175.800 0.194 0.000 1.110 260 F CA -2.176 55.953 58.000 0.215 0.000 1.130 260 F CB 1.344 40.410 39.000 0.111 0.000 1.129 260 F HN -0.132 nan 8.300 nan 0.000 0.500 261 P HA 0.054 nan 4.420 nan 0.000 0.268 261 P C -0.534 176.686 177.300 -0.134 0.000 1.204 261 P CA 0.049 62.944 63.100 -0.342 0.000 0.768 261 P CB 0.754 32.271 31.700 -0.305 0.000 0.842 262 L N 2.911 124.013 121.223 -0.201 0.000 2.416 262 L HA 0.039 4.379 4.340 0.000 0.000 0.272 262 L C 1.827 178.645 176.870 -0.086 0.000 1.161 262 L CA 0.019 54.814 54.840 -0.075 0.000 0.845 262 L CB -0.188 41.850 42.059 -0.036 0.000 1.119 262 L HN 0.349 nan 8.230 nan 0.000 0.464 263 D N 1.181 121.558 120.400 -0.038 0.000 2.192 263 D HA -0.178 4.462 4.640 0.000 0.000 0.189 263 D C 0.283 176.558 176.300 -0.041 0.000 1.007 263 D CA 1.841 55.822 54.000 -0.031 0.000 0.859 263 D CB 0.263 41.054 40.800 -0.015 0.000 0.936 263 D HN 0.269 nan 8.370 nan 0.000 0.447 264 K N -0.586 119.791 120.400 -0.039 0.000 2.498 264 K HA 0.361 4.681 4.320 0.000 0.000 0.254 264 K C -2.702 173.874 176.600 -0.040 0.000 0.933 264 K CA -1.804 54.460 56.287 -0.039 0.000 0.806 264 K CB 2.042 34.528 32.500 -0.022 0.000 1.301 264 K HN -0.167 nan 8.250 nan 0.000 0.432 265 P HA 0.146 nan 4.420 nan 0.000 0.266 265 P C -0.376 176.917 177.300 -0.011 0.000 1.195 265 P CA 0.033 63.118 63.100 -0.025 0.000 0.768 265 P CB 0.346 32.038 31.700 -0.013 0.000 0.838 266 I N 3.005 123.573 120.570 -0.003 0.000 2.325 266 I HA 0.174 4.344 4.170 0.000 0.000 0.291 266 I C 0.823 176.932 176.117 -0.014 0.000 1.019 266 I CA -0.363 60.931 61.300 -0.010 0.000 1.302 266 I CB 0.568 38.559 38.000 -0.014 0.000 1.401 266 I HN 0.127 nan 8.210 nan 0.000 0.485 267 K N 4.381 124.771 120.400 -0.016 0.000 2.174 267 K HA 0.742 5.062 4.320 0.000 0.000 0.275 267 K C 0.269 176.854 176.600 -0.026 0.000 1.015 267 K CA -0.236 56.041 56.287 -0.017 0.000 0.933 267 K CB 1.546 34.037 32.500 -0.015 0.000 1.025 267 K HN 0.844 nan 8.250 nan 0.000 0.463 268 G N 0.921 109.707 108.800 -0.024 0.000 2.435 268 G HA2 0.120 4.080 3.960 0.000 0.000 0.296 268 G HA3 0.120 4.080 3.960 0.000 0.000 0.296 268 G C -1.224 173.670 174.900 -0.009 0.000 1.240 268 G CA -0.416 44.667 45.100 -0.028 0.000 0.872 268 G HN 0.635 nan 8.290 nan 0.000 0.480 269 D N -2.083 118.322 120.400 0.010 0.000 2.490 269 D HA 0.274 4.914 4.640 0.000 0.000 0.246 269 D C 0.314 176.721 176.300 0.180 0.000 1.196 269 D CA 0.362 54.414 54.000 0.087 0.000 0.812 269 D CB 1.045 41.933 40.800 0.145 0.000 1.191 269 D HN 0.437 nan 8.370 nan 0.000 0.531 270 T N 0.349 114.935 114.554 0.053 0.000 2.881 270 T HA 0.570 4.920 4.350 0.000 0.000 0.290 270 T C -0.950 173.717 174.700 -0.055 0.000 1.000 270 T CA -0.645 61.468 62.100 0.021 0.000 0.978 270 T CB 2.498 71.314 68.868 -0.086 0.000 0.997 270 T HN -0.111 nan 8.240 nan 0.000 0.443 271 V N 3.994 123.871 119.914 -0.062 0.000 2.334 271 V HA 0.398 4.518 4.120 0.000 0.000 0.281 271 V C -0.338 175.675 176.094 -0.135 0.000 1.016 271 V CA -0.830 61.381 62.300 -0.149 0.000 0.832 271 V CB 1.282 33.014 31.823 -0.153 0.000 0.999 271 V HN 0.711 nan 8.190 nan 0.000 0.439 272 L N 6.601 127.722 121.223 -0.171 0.000 2.315 272 L HA 0.539 4.879 4.340 0.000 0.000 0.283 272 L C -0.387 176.433 176.870 -0.084 0.000 1.089 272 L CA 0.469 55.251 54.840 -0.097 0.000 0.833 272 L CB 0.618 42.627 42.059 -0.084 0.000 1.170 272 L HN 0.677 nan 8.230 nan 0.000 0.442 273 I N 4.682 125.274 120.570 0.037 0.000 2.447 273 I HA 0.668 4.838 4.170 0.000 0.000 0.287 273 I C 0.176 176.379 176.117 0.144 0.000 1.023 273 I CA -0.330 61.073 61.300 0.171 0.000 1.083 273 I CB 1.344 39.478 38.000 0.223 0.000 1.245 273 I HN 0.664 nan 8.210 nan 0.000 0.434 274 G N 6.265 115.151 108.800 0.143 0.000 2.491 274 G HA2 0.567 4.527 3.960 0.000 0.000 0.327 274 G HA3 0.567 4.527 3.960 0.000 0.000 0.327 274 G C -2.923 172.007 174.900 0.049 0.000 1.189 274 G CA -1.661 43.482 45.100 0.073 0.000 0.956 274 G HN 0.391 nan 8.290 nan 0.000 0.491 275 P HA 0.157 nan 4.420 nan 0.000 0.261 275 P C 1.027 178.364 177.300 0.062 0.000 1.183 275 P CA 1.731 64.836 63.100 0.007 0.000 0.761 275 P CB 0.931 32.643 31.700 0.019 0.000 0.785 276 G N 2.159 110.985 108.800 0.043 0.000 2.299 276 G HA2 -0.232 3.728 3.960 0.000 0.000 0.237 276 G HA3 -0.232 3.728 3.960 0.000 0.000 0.237 276 G C 0.137 175.056 174.900 0.032 0.000 1.027 276 G CA -0.289 44.933 45.100 0.202 0.000 0.619 276 G HN 0.547 nan 8.290 nan 0.000 0.513 277 E N 0.463 120.648 120.200 -0.024 0.000 2.373 277 E HA 0.595 4.945 4.350 0.000 0.000 0.263 277 E C 0.192 176.663 176.600 -0.215 0.000 1.073 277 E CA -0.100 56.249 56.400 -0.084 0.000 0.894 277 E CB 0.532 30.221 29.700 -0.020 0.000 1.008 277 E HN 0.295 nan 8.360 nan 0.000 0.420 278 R N 1.193 121.527 120.500 -0.275 0.000 2.621 278 R HA 0.411 4.751 4.340 0.000 0.000 0.292 278 R C -1.518 174.559 176.300 -0.371 0.000 0.969 278 R CA -0.555 55.401 56.100 -0.241 0.000 0.887 278 R CB 1.024 31.233 30.300 -0.153 0.000 1.180 278 R HN 0.421 nan 8.270 nan 0.000 0.450 279 Y N 0.385 120.696 120.300 0.017 0.000 2.406 279 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 279 Y C -0.652 175.288 175.900 0.067 0.000 0.975 279 Y CA -1.045 57.095 58.100 0.067 0.000 1.056 279 Y CB 2.074 40.563 38.460 0.049 0.000 1.210 279 Y HN 0.491 nan 8.280 nan 0.000 0.448 280 D N 2.564 123.129 120.400 0.275 0.000 2.274 280 D HA 0.451 5.091 4.640 0.000 0.000 0.239 280 D C -0.959 175.486 176.300 0.242 0.000 1.104 280 D CA -0.115 54.011 54.000 0.210 0.000 0.840 280 D CB 1.571 42.468 40.800 0.162 0.000 1.100 280 D HN 0.125 nan 8.370 nan 0.000 0.477 281 V N 3.918 123.922 119.914 0.151 0.000 2.384 281 V HA 0.385 4.505 4.120 0.000 0.000 0.287 281 V C 0.319 176.464 176.094 0.085 0.000 1.020 281 V CA -0.749 61.616 62.300 0.109 0.000 0.850 281 V CB 1.171 33.026 31.823 0.054 0.000 0.987 281 V HN 0.422 nan 8.190 nan 0.000 0.436 282 I N 6.109 126.736 120.570 0.095 0.000 2.359 282 I HA 0.472 4.642 4.170 0.000 0.000 0.294 282 I C -0.619 175.522 176.117 0.039 0.000 0.987 282 I CA -0.274 61.072 61.300 0.077 0.000 1.225 282 I CB 1.386 39.454 38.000 0.113 0.000 1.366 282 I HN 0.379 nan 8.210 nan 0.000 0.466 283 L N 6.487 127.718 121.223 0.012 0.000 2.381 283 L HA 0.434 4.774 4.340 0.000 0.000 0.274 283 L C -0.593 176.285 176.870 0.013 0.000 0.988 283 L CA -0.731 54.103 54.840 -0.010 0.000 0.824 283 L CB 1.499 43.497 42.059 -0.102 0.000 1.263 283 L HN 0.488 nan 8.230 nan 0.000 0.410 284 N N 4.467 123.202 118.700 0.059 0.000 2.411 284 N HA 0.264 5.004 4.740 0.000 0.000 0.259 284 N C -0.373 175.237 175.510 0.165 0.000 1.103 284 N CA -0.272 52.829 53.050 0.085 0.000 0.954 284 N CB 1.346 39.877 38.487 0.074 0.000 1.085 284 N HN 0.458 nan 8.380 nan 0.000 0.485 285 M N 2.418 122.105 119.600 0.146 0.000 3.213 285 M HA 0.057 4.537 4.480 0.000 0.000 0.275 285 M C 0.223 176.756 176.300 0.388 0.000 1.424 285 M CA -0.221 55.245 55.300 0.277 0.000 1.561 285 M CB -0.881 31.719 32.600 -0.000 0.000 1.109 285 M HN 0.358 nan 8.290 nan 0.000 0.552 286 D N -0.311 120.281 120.400 0.320 0.000 2.462 286 D HA 0.064 4.704 4.640 0.000 0.000 0.221 286 D C 0.064 176.403 176.300 0.065 0.000 1.173 286 D CA -0.138 53.966 54.000 0.172 0.000 0.831 286 D CB 0.028 40.875 40.800 0.079 0.000 1.001 286 D HN 0.491 nan 8.370 nan 0.000 0.499 287 N N 0.751 119.469 118.700 0.030 0.000 2.725 287 N HA 0.203 4.943 4.740 0.000 0.000 0.248 287 N C -2.933 172.254 175.510 -0.539 0.000 1.402 287 N CA -1.404 51.507 53.050 -0.232 0.000 0.766 287 N CB 1.184 39.391 38.487 -0.467 0.000 1.223 287 N HN -0.236 nan 8.380 nan 0.000 0.515 288 P HA 0.180 nan 4.420 nan 0.000 0.263 288 P C 0.069 177.169 177.300 -0.333 0.000 1.195 288 P CA 0.511 63.066 63.100 -0.909 0.000 0.762 288 P CB 1.079 32.603 31.700 -0.293 0.000 0.799 289 G N 1.989 110.607 108.800 -0.303 0.000 2.321 289 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 289 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 289 G C -2.087 172.460 174.900 -0.589 0.000 1.287 289 G CA -0.801 43.969 45.100 -0.551 0.000 0.846 289 G HN 0.366 nan 8.290 nan 0.000 0.508 290 L N -0.008 120.696 121.223 -0.865 0.000 2.298 290 L HA 0.611 4.951 4.340 0.000 0.000 0.284 290 L C -1.228 175.274 176.870 -0.612 0.000 1.013 290 L CA -0.418 54.087 54.840 -0.557 0.000 0.824 290 L CB 1.408 43.145 42.059 -0.537 0.000 1.221 290 L HN 0.541 nan 8.230 nan 0.000 0.418 291 W N 3.771 125.123 121.300 0.087 0.000 2.683 291 W HA 0.524 5.184 4.660 0.000 0.000 0.329 291 W C -0.197 176.307 176.519 -0.024 0.000 1.037 291 W CA -0.884 56.508 57.345 0.078 0.000 1.232 291 W CB 1.619 31.212 29.460 0.222 0.000 1.390 291 W HN 0.188 nan 8.180 nan 0.000 0.465 292 M N 4.778 124.375 119.600 -0.005 0.000 2.239 292 M HA 0.258 4.738 4.480 0.000 0.000 0.348 292 M C -0.317 175.939 176.300 -0.073 0.000 1.239 292 M CA -0.416 54.762 55.300 -0.204 0.000 1.114 292 M CB 0.281 32.509 32.600 -0.620 0.000 1.641 292 M HN 0.563 nan 8.290 nan 0.000 0.453 293 I N 4.592 125.176 120.570 0.023 0.000 2.466 293 I HA 0.602 4.772 4.170 0.000 0.000 0.289 293 I C -1.128 175.055 176.117 0.109 0.000 1.026 293 I CA -0.253 61.060 61.300 0.022 0.000 1.078 293 I CB 1.251 39.250 38.000 -0.002 0.000 1.249 293 I HN 0.945 nan 8.210 nan 0.000 0.429 294 H N 3.113 122.198 119.070 0.025 0.000 3.003 294 H HA 0.444 5.000 4.556 0.000 0.000 0.327 294 H C -1.756 173.636 175.328 0.106 0.000 1.353 294 H CA -1.029 55.040 56.048 0.036 0.000 1.142 294 H CB 0.746 30.478 29.762 -0.050 0.000 1.864 294 H HN 0.399 nan 8.280 nan 0.000 0.529 295 D N -0.054 120.462 120.400 0.194 0.000 2.383 295 D HA 0.000 4.640 4.640 0.000 0.000 0.252 295 D C 0.388 176.820 176.300 0.219 0.000 1.166 295 D CA 0.191 54.305 54.000 0.189 0.000 0.879 295 D CB 0.518 41.482 40.800 0.273 0.000 1.164 295 D HN 0.710 nan 8.370 nan 0.000 0.462 296 H N 3.131 122.236 119.070 0.060 0.000 2.547 296 H HA 0.032 4.588 4.556 0.000 0.000 0.266 296 H C 0.179 175.508 175.328 0.002 0.000 0.988 296 H CA 0.132 56.218 56.048 0.064 0.000 1.147 296 H CB 0.368 30.101 29.762 -0.050 0.000 1.365 296 H HN 0.185 nan 8.280 nan 0.000 0.589 297 V N 2.018 121.962 119.914 0.051 0.000 2.397 297 V HA 0.013 4.133 4.120 0.000 0.000 0.262 297 V C 0.663 176.660 176.094 -0.162 0.000 1.047 297 V CA -0.294 61.919 62.300 -0.144 0.000 1.003 297 V CB 0.694 32.270 31.823 -0.412 0.000 1.037 297 V HN 0.119 nan 8.190 nan 0.000 0.480 298 D N 4.038 124.372 120.400 -0.109 0.000 2.178 298 D HA -0.147 4.493 4.640 0.000 0.000 0.201 298 D C 2.134 178.377 176.300 -0.094 0.000 0.980 298 D CA 2.061 56.007 54.000 -0.089 0.000 0.842 298 D CB -0.098 40.662 40.800 -0.067 0.000 0.948 298 D HN 0.915 nan 8.370 nan 0.000 0.472 299 T N -2.771 111.698 114.554 -0.143 0.000 3.163 299 T HA -0.062 4.288 4.350 0.000 0.000 0.260 299 T C 1.295 175.900 174.700 -0.158 0.000 1.156 299 T CA 0.624 62.669 62.100 -0.093 0.000 1.072 299 T CB -0.552 68.285 68.868 -0.051 0.000 0.937 299 T HN 0.393 nan 8.240 nan 0.000 0.528 300 H N 0.955 119.807 119.070 -0.363 0.000 2.539 300 H HA 0.170 4.726 4.556 0.000 0.000 0.269 300 H C 1.447 176.670 175.328 -0.175 0.000 0.980 300 H CA 0.595 56.257 56.048 -0.645 0.000 1.152 300 H CB 0.435 29.953 29.762 -0.407 0.000 1.407 300 H HN 0.529 nan 8.280 nan 0.000 0.564 301 T N -1.050 113.526 114.554 0.037 0.000 3.248 301 T HA 0.087 4.437 4.350 0.000 0.000 0.271 301 T C 0.523 175.267 174.700 0.073 0.000 1.005 301 T CA -0.532 61.601 62.100 0.055 0.000 0.902 301 T CB -0.147 68.698 68.868 -0.039 0.000 1.102 301 T HN 0.161 nan 8.240 nan 0.000 0.548 302 T N -0.013 114.621 114.554 0.135 0.000 2.887 302 T HA 0.606 4.956 4.350 0.000 0.000 0.288 302 T C -0.871 173.894 174.700 0.110 0.000 1.021 302 T CA -1.003 61.163 62.100 0.111 0.000 1.000 302 T CB 1.469 70.388 68.868 0.084 0.000 1.034 302 T HN 0.035 nan 8.240 nan 0.000 0.467 303 N N 1.645 120.358 118.700 0.023 0.000 2.485 303 N HA 0.513 5.253 4.740 0.000 0.000 0.243 303 N C 1.204 176.521 175.510 -0.323 0.000 0.987 303 N CA 0.609 53.570 53.050 -0.148 0.000 0.940 303 N CB 1.019 39.579 38.487 0.122 0.000 1.122 303 N HN 1.207 nan 8.380 nan 0.000 0.509 304 G N 3.470 111.794 108.800 -0.793 0.000 2.629 304 G HA2 -0.379 3.581 3.960 0.000 0.000 0.313 304 G HA3 -0.379 3.581 3.960 0.000 0.000 0.313 304 G C 0.291 175.121 174.900 -0.117 0.000 1.217 304 G CA 0.906 45.776 45.100 -0.384 0.000 0.994 304 G HN 0.645 nan 8.290 nan 0.000 0.549 305 D N 1.172 121.552 120.400 -0.033 0.000 2.342 305 D HA 0.332 4.972 4.640 0.000 0.000 0.221 305 D C 0.561 176.869 176.300 0.012 0.000 1.101 305 D CA 0.265 54.268 54.000 0.004 0.000 0.837 305 D CB 0.131 40.942 40.800 0.018 0.000 0.938 305 D HN 0.506 nan 8.370 nan 0.000 0.508 306 K N 1.916 122.323 120.400 0.011 0.000 2.185 306 K HA 0.434 4.754 4.320 0.000 0.000 0.269 306 K C -2.349 174.271 176.600 0.033 0.000 0.987 306 K CA -1.916 54.387 56.287 0.027 0.000 0.865 306 K CB 1.617 34.143 32.500 0.043 0.000 1.090 306 K HN -0.008 nan 8.250 nan 0.000 0.450 307 P HA 0.088 nan 4.420 nan 0.000 0.275 307 P C -0.917 176.404 177.300 0.035 0.000 1.266 307 P CA -0.110 63.001 63.100 0.019 0.000 0.793 307 P CB 0.326 32.026 31.700 -0.000 0.000 1.074 308 D N -2.040 118.363 120.400 0.005 0.000 2.718 308 D HA -0.107 4.533 4.640 0.000 0.000 0.242 308 D C 0.600 176.996 176.300 0.162 0.000 1.123 308 D CA 1.589 55.596 54.000 0.012 0.000 0.690 308 D CB -1.756 39.070 40.800 0.043 0.000 1.059 308 D HN 0.708 nan 8.370 nan 0.000 0.429 309 G N -1.722 107.163 108.800 0.142 0.000 3.085 309 G HA2 0.836 4.796 3.960 0.000 0.000 0.264 309 G HA3 0.836 4.796 3.960 0.000 0.000 0.264 309 G C 0.618 175.670 174.900 0.255 0.000 1.206 309 G CA 0.604 45.873 45.100 0.282 0.000 0.809 309 G HN 0.963 nan 8.290 nan 0.000 0.592 310 G N -0.545 108.448 108.800 0.321 0.000 2.547 310 G HA2 -0.210 3.750 3.960 0.000 0.000 0.271 310 G HA3 -0.210 3.750 3.960 0.000 0.000 0.271 310 G C 0.155 175.255 174.900 0.333 0.000 1.209 310 G CA 0.146 45.460 45.100 0.357 0.000 0.959 310 G HN 1.113 nan 8.290 nan 0.000 0.563 311 I N 1.185 121.927 120.570 0.286 0.000 2.293 311 I HA 0.518 4.688 4.170 0.000 0.000 0.299 311 I C 0.593 176.840 176.117 0.216 0.000 1.153 311 I CA 0.578 62.027 61.300 0.248 0.000 1.302 311 I CB 0.075 38.185 38.000 0.184 0.000 1.460 311 I HN 0.563 nan 8.210 nan 0.000 0.552 312 M N 5.439 125.188 119.600 0.248 0.000 2.333 312 M HA 0.360 4.840 4.480 0.000 0.000 0.286 312 M C -1.007 175.483 176.300 0.317 0.000 1.113 312 M CA -0.049 55.329 55.300 0.130 0.000 0.959 312 M CB 2.164 34.631 32.600 -0.221 0.000 1.776 312 M HN 0.426 nan 8.290 nan 0.000 0.492 313 T N 0.912 115.624 114.554 0.263 0.000 2.645 313 T HA 0.842 5.192 4.350 0.000 0.000 0.300 313 T C -1.377 173.476 174.700 0.256 0.000 1.210 313 T CA 0.149 62.519 62.100 0.450 0.000 1.034 313 T CB 1.781 71.030 68.868 0.635 0.000 1.537 313 T HN 0.857 nan 8.240 nan 0.000 0.492 314 T N -0.161 114.645 114.554 0.420 0.000 2.916 314 T HA 0.774 5.124 4.350 0.000 0.000 0.292 314 T C -0.743 174.141 174.700 0.306 0.000 1.055 314 T CA -0.765 61.524 62.100 0.315 0.000 1.009 314 T CB 0.915 70.012 68.868 0.381 0.000 1.118 314 T HN 0.535 nan 8.240 nan 0.000 0.497 315 I N 1.623 122.342 120.570 0.249 0.000 2.336 315 I HA 0.372 4.542 4.170 0.000 0.000 0.292 315 I C 0.083 176.362 176.117 0.270 0.000 0.991 315 I CA -0.641 60.784 61.300 0.207 0.000 1.227 315 I CB 1.365 39.469 38.000 0.173 0.000 1.366 315 I HN 0.669 nan 8.210 nan 0.000 0.466 316 E N 6.031 126.348 120.200 0.195 0.000 2.155 316 E HA 0.337 4.687 4.350 0.000 0.000 0.264 316 E C -1.463 175.231 176.600 0.157 0.000 0.886 316 E CA -0.647 55.861 56.400 0.179 0.000 0.752 316 E CB 1.625 31.423 29.700 0.163 0.000 1.133 316 E HN 0.404 nan 8.360 nan 0.000 0.414 317 Y N 2.037 122.394 120.300 0.096 0.000 2.304 317 Y HA -0.016 4.534 4.550 0.000 0.000 0.328 317 Y C 1.848 177.780 175.900 0.055 0.000 1.123 317 Y CA -0.102 58.058 58.100 0.101 0.000 1.218 317 Y CB 0.960 39.508 38.460 0.147 0.000 1.207 317 Y HN 0.633 nan 8.280 nan 0.000 0.495 318 E N 0.419 120.720 120.200 0.167 0.000 2.204 318 E HA -0.227 4.123 4.350 0.000 0.000 0.195 318 E C 0.811 177.477 176.600 0.110 0.000 0.990 318 E CA 1.626 58.085 56.400 0.098 0.000 0.821 318 E CB -0.018 29.712 29.700 0.051 0.000 0.750 318 E HN 0.737 nan 8.360 nan 0.000 0.477 319 E N 0.806 121.100 120.200 0.157 0.000 2.204 319 E HA -0.159 4.191 4.350 0.000 0.000 0.195 319 E C 2.164 178.815 176.600 0.086 0.000 0.990 319 E CA 1.663 58.133 56.400 0.115 0.000 0.821 319 E CB 0.052 29.830 29.700 0.129 0.000 0.750 319 E HN 0.488 nan 8.360 nan 0.000 0.477 320 V N -3.957 116.018 119.914 0.102 0.000 3.431 320 V HA 0.408 4.528 4.120 0.000 0.000 0.253 320 V C 1.101 177.273 176.094 0.131 0.000 1.184 320 V CA 0.338 62.693 62.300 0.092 0.000 1.104 320 V CB -0.560 31.282 31.823 0.033 0.000 0.799 320 V HN 0.212 nan 8.190 nan 0.000 0.462 321 G N 1.760 110.614 108.800 0.090 0.000 2.855 321 G HA2 -0.232 3.728 3.960 0.000 0.000 0.352 321 G HA3 -0.232 3.728 3.960 0.000 0.000 0.352 321 G C 0.106 175.044 174.900 0.063 0.000 1.415 321 G CA 0.219 45.342 45.100 0.039 0.000 0.871 321 G HN 1.518 nan 8.290 nan 0.000 0.543 322 I N -3.654 116.924 120.570 0.013 0.000 4.154 322 I HA 0.402 4.572 4.170 0.000 0.000 0.334 322 I C 0.523 176.657 176.117 0.029 0.000 1.371 322 I CA 0.248 61.628 61.300 0.135 0.000 1.110 322 I CB 0.931 39.111 38.000 0.300 0.000 1.085 322 I HN 0.271 nan 8.210 nan 0.000 0.398 323 D N 2.904 123.129 120.400 -0.291 0.000 2.608 323 D HA 0.128 4.768 4.640 0.000 0.000 0.224 323 D C -0.475 175.461 176.300 -0.606 0.000 1.123 323 D CA 0.234 54.040 54.000 -0.323 0.000 1.030 323 D CB -0.105 40.547 40.800 -0.246 0.000 1.093 323 D HN 0.351 nan 8.370 nan 0.000 0.497 324 H N 2.060 121.013 119.070 -0.196 0.000 2.589 324 H HA 0.206 4.762 4.556 0.000 0.000 0.351 324 H C -1.639 173.402 175.328 -0.478 0.000 1.074 324 H CA -1.625 54.129 56.048 -0.490 0.000 1.203 324 H CB 2.057 31.247 29.762 -0.953 0.000 1.558 324 H HN 0.118 nan 8.280 nan 0.000 0.522 325 P HA -0.178 nan 4.420 nan 0.000 0.217 325 P C 1.341 178.614 177.300 -0.045 0.000 1.148 325 P CA 1.380 64.417 63.100 -0.106 0.000 0.828 325 P CB -0.137 31.558 31.700 -0.008 0.000 0.783 326 F N -2.786 117.243 119.950 0.130 0.000 2.615 326 F HA 0.159 4.686 4.527 0.000 0.000 0.297 326 F C 1.293 177.186 175.800 0.156 0.000 1.124 326 F CA -0.915 57.148 58.000 0.104 0.000 1.451 326 F CB -1.543 37.495 39.000 0.062 0.000 1.103 326 F HN -0.218 nan 8.300 nan 0.000 0.569 327 Y N 1.485 121.740 120.300 -0.075 0.000 2.436 327 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 327 Y C 1.568 177.520 175.900 0.087 0.000 1.049 327 Y CA -0.717 57.426 58.100 0.072 0.000 1.294 327 Y CB 1.415 39.887 38.460 0.020 0.000 1.179 327 Y HN -0.039 nan 8.280 nan 0.000 0.520 328 V N 8.238 128.005 119.914 -0.245 0.000 2.380 328 V HA -0.255 3.865 4.120 0.000 0.000 0.251 328 V C 0.732 176.626 176.094 -0.333 0.000 1.063 328 V CA 1.789 63.910 62.300 -0.297 0.000 1.055 328 V CB -0.288 31.355 31.823 -0.300 0.000 0.657 328 V HN 0.879 nan 8.190 nan 0.000 0.455 329 W N 1.006 121.693 121.300 -1.023 0.000 3.015 329 W HA 0.324 4.984 4.660 0.000 0.000 0.429 329 W C 1.918 178.209 176.519 -0.379 0.000 0.976 329 W CA -0.417 56.523 57.345 -0.674 0.000 2.086 329 W CB -0.450 28.684 29.460 -0.544 0.000 1.125 329 W HN 0.469 nan 8.180 nan 0.000 0.721 330 K N -0.484 119.885 120.400 -0.052 0.000 2.147 330 K HA -0.131 4.189 4.320 0.000 0.000 0.205 330 K C 0.276 176.921 176.600 0.074 0.000 1.049 330 K CA 1.596 57.965 56.287 0.137 0.000 0.936 330 K CB -0.026 32.533 32.500 0.100 0.000 0.722 330 K HN -0.095 nan 8.250 nan 0.000 0.446 331 D N 0.865 121.284 120.400 0.031 0.000 2.501 331 D HA 0.075 4.715 4.640 0.000 0.000 0.226 331 D C -0.462 175.826 176.300 -0.019 0.000 1.198 331 D CA -0.069 53.935 54.000 0.007 0.000 0.830 331 D CB 0.452 41.250 40.800 -0.003 0.000 1.014 331 D HN 0.117 nan 8.370 nan 0.000 0.496 332 K N 1.794 122.174 120.400 -0.032 0.000 2.412 332 K HA 0.027 4.347 4.320 0.000 0.000 0.281 332 K C 0.353 176.886 176.600 -0.113 0.000 1.027 332 K CA -0.180 56.020 56.287 -0.145 0.000 0.989 332 K CB 0.810 33.099 32.500 -0.351 0.000 0.935 332 K HN -0.269 nan 8.250 nan 0.000 0.475 333 K N 4.877 125.193 120.400 -0.141 0.000 2.278 333 K HA 0.037 4.357 4.320 0.000 0.000 0.289 333 K C -0.117 176.409 176.600 -0.124 0.000 1.080 333 K CA -0.074 56.151 56.287 -0.104 0.000 0.934 333 K CB -0.394 32.034 32.500 -0.121 0.000 1.093 333 K HN 0.426 nan 8.250 nan 0.000 0.459 334 F N 3.158 122.998 119.950 -0.182 0.000 2.529 334 F HA 0.056 4.583 4.527 0.000 0.000 0.365 334 F C 0.020 175.726 175.800 -0.157 0.000 1.102 334 F CA -0.225 57.666 58.000 -0.182 0.000 1.271 334 F CB 0.695 39.633 39.000 -0.103 0.000 1.120 334 F HN 0.096 nan 8.300 nan 0.000 0.579 335 V N 7.577 126.865 119.914 -1.043 0.000 2.349 335 V HA 0.282 4.402 4.120 0.000 0.000 0.284 335 V C -2.161 173.309 176.094 -1.040 0.000 1.014 335 V CA -1.816 60.013 62.300 -0.786 0.000 0.826 335 V CB 1.123 32.629 31.823 -0.528 0.000 1.009 335 V HN 0.645 nan 8.190 nan 0.000 0.431 336 P HA 0.220 nan 4.420 nan 0.000 0.269 336 P C 0.278 177.435 177.300 -0.238 0.000 1.215 336 P CA 0.333 63.240 63.100 -0.322 0.000 0.780 336 P CB 0.368 32.048 31.700 -0.033 0.000 0.898 337 D N -0.519 119.820 120.400 -0.101 0.000 3.090 337 D HA -0.233 4.408 4.640 0.000 0.000 0.215 337 D C 0.252 176.391 176.300 -0.268 0.000 1.140 337 D CA 0.513 54.437 54.000 -0.127 0.000 0.937 337 D CB -1.878 38.827 40.800 -0.158 0.000 1.108 337 D HN 0.378 nan 8.370 nan 0.000 0.420 338 F N -0.404 119.319 119.950 -0.378 0.000 2.451 338 F HA 0.003 4.530 4.527 0.000 0.000 0.299 338 F C 0.986 176.572 175.800 -0.357 0.000 1.101 338 F CA 0.970 58.678 58.000 -0.487 0.000 1.436 338 F CB 0.069 38.720 39.000 -0.582 0.000 1.074 338 F HN 0.104 nan 8.300 nan 0.000 0.553 339 Y N -1.986 118.375 120.300 0.102 0.000 2.660 339 Y HA 0.199 4.749 4.550 0.000 0.000 0.254 339 Y C -0.229 175.758 175.900 0.145 0.000 1.176 339 Y CA -0.939 57.239 58.100 0.129 0.000 1.195 339 Y CB -0.779 37.922 38.460 0.403 0.000 1.190 339 Y HN 0.022 nan 8.280 nan 0.000 0.535 340 Y N 0.241 120.637 120.300 0.161 0.000 4.324 340 Y HA -0.359 4.192 4.550 0.000 0.000 0.224 340 Y C 1.939 177.810 175.900 -0.048 0.000 1.113 340 Y CA 0.646 58.786 58.100 0.066 0.000 1.887 340 Y CB -1.526 36.981 38.460 0.078 0.000 1.602 340 Y HN 0.451 nan 8.280 nan 0.000 0.654 341 E N 0.142 120.367 120.200 0.041 0.000 2.204 341 E HA -0.172 4.179 4.350 0.000 0.000 0.194 341 E C 1.306 177.840 176.600 -0.111 0.000 0.989 341 E CA 1.735 58.020 56.400 -0.192 0.000 0.824 341 E CB 0.041 29.416 29.700 -0.542 0.000 0.756 341 E HN 0.576 nan 8.360 nan 0.000 0.477 342 E N 1.147 121.328 120.200 -0.032 0.000 2.060 342 E HA 0.046 4.396 4.350 0.000 0.000 0.189 342 E C 2.283 178.848 176.600 -0.058 0.000 0.974 342 E CA 0.794 57.177 56.400 -0.028 0.000 0.808 342 E CB -0.328 29.369 29.700 -0.006 0.000 0.768 342 E HN 0.187 nan 8.360 nan 0.000 0.453 343 S N 1.426 117.098 115.700 -0.047 0.000 2.400 343 S HA -0.085 4.385 4.470 0.000 0.000 0.232 343 S C 2.053 176.473 174.600 -0.300 0.000 1.025 343 S CA 0.690 58.764 58.200 -0.210 0.000 0.993 343 S CB -0.232 62.941 63.200 -0.046 0.000 0.808 343 S HN 0.176 nan 8.310 nan 0.000 0.478 344 L N 0.533 121.666 121.223 -0.150 0.000 2.362 344 L HA -0.059 4.281 4.340 0.000 0.000 0.219 344 L C 2.116 178.989 176.870 0.006 0.000 1.134 344 L CA 1.032 55.791 54.840 -0.136 0.000 0.807 344 L CB -0.223 41.713 42.059 -0.206 0.000 0.927 344 L HN 0.220 nan 8.230 nan 0.000 0.447 345 K N -0.498 119.881 120.400 -0.034 0.000 2.314 345 K HA 0.035 4.355 4.320 0.000 0.000 0.198 345 K C 0.599 177.202 176.600 0.005 0.000 1.045 345 K CA 0.180 56.467 56.287 -0.000 0.000 0.988 345 K CB 0.280 32.771 32.500 -0.014 0.000 0.783 345 K HN 0.199 nan 8.250 nan 0.000 0.484 346 K N 1.424 121.797 120.400 -0.044 0.000 2.156 346 K HA 0.017 4.337 4.320 0.000 0.000 0.242 346 K C -0.262 176.385 176.600 0.077 0.000 1.033 346 K CA -0.362 55.921 56.287 -0.007 0.000 0.878 346 K CB 0.265 32.717 32.500 -0.080 0.000 1.057 346 K HN -0.058 nan 8.250 nan 0.000 0.505 347 D N 1.250 121.723 120.400 0.122 0.000 2.449 347 D HA -0.003 4.637 4.640 0.000 0.000 0.236 347 D C 0.262 176.658 176.300 0.159 0.000 1.149 347 D CA 0.166 54.227 54.000 0.102 0.000 0.878 347 D CB 0.360 41.208 40.800 0.079 0.000 1.198 347 D HN 0.224 nan 8.370 nan 0.000 0.446 348 L N 1.241 122.480 121.223 0.027 0.000 2.543 348 L HA 0.280 4.620 4.340 0.000 0.000 0.285 348 L C 1.458 178.348 176.870 0.033 0.000 1.236 348 L CA 0.638 55.461 54.840 -0.029 0.000 0.871 348 L CB -0.048 41.932 42.059 -0.131 0.000 1.121 348 L HN 0.641 nan 8.230 nan 0.000 0.501 349 G N 2.745 111.548 108.800 0.005 0.000 2.356 349 G HA2 0.090 4.050 3.960 0.000 0.000 0.266 349 G HA3 0.090 4.050 3.960 0.000 0.000 0.266 349 G C -1.622 172.992 174.900 -0.477 0.000 1.312 349 G CA -0.754 44.297 45.100 -0.080 0.000 0.922 349 G HN 0.448 nan 8.290 nan 0.000 0.480 350 M N 1.469 120.639 119.600 -0.718 0.000 2.238 350 M HA 0.558 5.038 4.480 0.000 0.000 0.350 350 M C -1.031 174.897 176.300 -0.619 0.000 1.138 350 M CA -0.719 54.126 55.300 -0.757 0.000 1.040 350 M CB 1.024 33.106 32.600 -0.863 0.000 1.639 350 M HN 0.605 nan 8.290 nan 0.000 0.451 351 H N 3.883 122.882 119.070 -0.119 0.000 2.708 351 H HA 0.352 4.909 4.556 0.000 0.000 0.320 351 H C -0.881 174.504 175.328 0.095 0.000 0.991 351 H CA -0.842 55.205 56.048 -0.001 0.000 1.243 351 H CB 0.722 30.491 29.762 0.012 0.000 1.446 351 H HN 0.655 nan 8.280 nan 0.000 0.502 352 N N 1.020 119.834 118.700 0.190 0.000 2.399 352 N HA 0.078 4.819 4.740 0.000 0.000 0.250 352 N C 0.126 175.784 175.510 0.247 0.000 1.272 352 N CA 0.055 53.234 53.050 0.214 0.000 0.928 352 N CB 1.348 39.917 38.487 0.137 0.000 1.158 352 N HN 0.463 nan 8.380 nan 0.000 0.463 353 S N -0.558 115.272 115.700 0.217 0.000 2.547 353 S HA 0.335 4.806 4.470 0.000 0.000 0.281 353 S C 0.353 174.946 174.600 -0.012 0.000 1.118 353 S CA -0.709 57.539 58.200 0.081 0.000 0.947 353 S CB 1.063 64.276 63.200 0.020 0.000 1.053 353 S HN 0.425 nan 8.310 nan 0.000 0.482 354 K N 2.488 122.838 120.400 -0.084 0.000 2.243 354 K HA 0.082 4.402 4.320 0.000 0.000 0.201 354 K C 1.748 178.251 176.600 -0.161 0.000 1.051 354 K CA 0.961 57.196 56.287 -0.088 0.000 0.970 354 K CB -0.103 32.352 32.500 -0.075 0.000 0.755 354 K HN 0.482 nan 8.250 nan 0.000 0.465 355 V N 0.542 120.260 119.914 -0.327 0.000 2.343 355 V HA -0.207 3.913 4.120 0.000 0.000 0.247 355 V C 1.529 177.428 176.094 -0.325 0.000 1.051 355 V CA 1.662 63.696 62.300 -0.443 0.000 1.036 355 V CB -0.451 30.908 31.823 -0.773 0.000 0.654 355 V HN 0.177 nan 8.190 nan 0.000 0.451 356 F N -0.076 119.818 119.950 -0.093 0.000 2.776 356 F HA 0.277 4.804 4.527 0.000 0.000 0.300 356 F C 1.207 176.971 175.800 -0.060 0.000 1.116 356 F CA -0.589 57.356 58.000 -0.092 0.000 1.375 356 F CB -0.432 38.488 39.000 -0.134 0.000 1.109 356 F HN 0.009 nan 8.300 nan 0.000 0.585 357 K N 1.339 121.789 120.400 0.082 0.000 2.412 357 K HA 0.345 4.665 4.320 0.000 0.000 0.281 357 K C 0.764 177.373 176.600 0.015 0.000 1.027 357 K CA 0.051 56.366 56.287 0.046 0.000 0.989 357 K CB 0.355 32.867 32.500 0.020 0.000 0.935 357 K HN 0.271 nan 8.250 nan 0.000 0.475 358 G N 3.068 111.869 108.800 0.001 0.000 2.606 358 G HA2 0.212 4.172 3.960 0.000 0.000 0.262 358 G HA3 0.212 4.172 3.960 0.000 0.000 0.262 358 G C -1.010 173.871 174.900 -0.032 0.000 1.394 358 G CA -0.498 44.587 45.100 -0.026 0.000 1.044 358 G HN 0.676 nan 8.290 nan 0.000 0.553 359 E N 0.630 120.801 120.200 -0.049 0.000 2.166 359 E HA 0.299 4.649 4.350 0.000 0.000 0.275 359 E C -2.399 174.167 176.600 -0.058 0.000 0.941 359 E CA -1.614 54.758 56.400 -0.048 0.000 0.784 359 E CB 2.124 31.792 29.700 -0.052 0.000 1.115 359 E HN 0.114 nan 8.360 nan 0.000 0.399 360 P HA -0.036 nan 4.420 nan 0.000 0.265 360 P C -0.563 176.703 177.300 -0.057 0.000 1.187 360 P CA 0.670 63.745 63.100 -0.040 0.000 0.766 360 P CB 0.561 32.251 31.700 -0.018 0.000 0.820 361 I N 0.000 120.527 120.570 -0.072 0.000 2.984 361 I HA 0.000 4.170 4.170 0.000 0.000 0.288 361 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 361 I CB 0.000 37.889 38.000 -0.184 0.000 1.214 361 I HN 0.000 nan 8.210 nan 0.000 0.494