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 1omz_1_B DATA FIRST_RESID 62 DATA SEQUENCE SALDSFTLIM QTYNRTDLLL RLLNHYQAVP SLHKVIVVWN NVGEKGPEEL DATA SEQUENCE WNSLGPHPIP VIFKPQTANK MRNRLQVFPE VETNAVLMVD DDTLISAQDL DATA SEQUENCE VFAFSIWQQF PDQIIGFVPR KHVSTSSGIY SYGGFELQTP GPGNGDQYSM DATA SEQUENCE VLIGASFFNS KYLELFQKQP AAVHALIDET QNcDDIAMNF LVTRHTGKPS DATA SEQUENCE GIFVKPINMV NLEXXXXXXX XXXXRAEHFL QRSYcINKLV NIYDGMPLKY DATA SEQUENCE SNIMISQFGF PYANHK 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.690 174.600 0.150 0.000 1.055 62 S CA 0.000 58.254 58.200 0.089 0.000 1.107 62 S CB 0.000 63.239 63.200 0.065 0.000 0.593 63 A N -1.018 121.853 122.820 0.085 0.000 2.312 63 A HA 0.683 5.001 4.320 -0.003 0.000 0.215 63 A C 2.280 179.866 177.584 0.002 0.000 1.256 63 A CA 1.595 53.615 52.037 -0.028 0.000 0.966 63 A CB -1.036 17.841 19.000 -0.204 0.000 1.053 63 A HN 2.141 nan 8.150 nan 0.000 0.510 64 L N -0.307 120.951 121.223 0.058 0.000 1.994 64 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 64 L C 1.478 178.459 176.870 0.185 0.000 1.071 64 L CA 2.569 57.471 54.840 0.102 0.000 0.745 64 L CB -1.409 40.697 42.059 0.078 0.000 0.892 64 L HN 0.434 nan 8.230 nan 0.000 0.431 65 D N 0.020 120.529 120.400 0.183 0.000 2.519 65 D HA 0.278 4.916 4.640 -0.003 0.000 0.238 65 D C 0.068 176.603 176.300 0.392 0.000 1.192 65 D CA 0.457 54.625 54.000 0.279 0.000 0.835 65 D CB 0.335 41.246 40.800 0.185 0.000 0.975 65 D HN 0.557 nan 8.370 nan 0.000 0.490 66 S N -0.155 115.715 115.700 0.284 0.000 2.704 66 S HA 0.739 5.207 4.470 -0.003 0.000 0.296 66 S C -0.608 173.938 174.600 -0.091 0.000 1.138 66 S CA -0.872 57.313 58.200 -0.025 0.000 0.875 66 S CB 1.650 64.807 63.200 -0.072 0.000 1.151 66 S HN 0.221 nan 8.310 nan 0.000 0.500 67 F N -1.021 118.731 119.950 -0.331 0.000 2.613 67 F HA 0.819 5.344 4.527 -0.003 0.000 0.314 67 F C -0.600 175.078 175.800 -0.203 0.000 1.075 67 F CA -0.809 56.994 58.000 -0.328 0.000 0.945 67 F CB 0.827 39.522 39.000 -0.509 0.000 1.310 67 F HN 0.321 nan 8.300 nan 0.000 0.467 68 T N 3.397 117.978 114.554 0.046 0.000 2.779 68 T HA 0.517 4.865 4.350 -0.003 0.000 0.280 68 T C -0.985 173.691 174.700 -0.041 0.000 0.987 68 T CA -0.408 61.678 62.100 -0.023 0.000 0.966 68 T CB 1.382 70.206 68.868 -0.074 0.000 0.933 68 T HN 0.755 nan 8.240 nan 0.000 0.442 69 L N 4.828 126.010 121.223 -0.069 0.000 2.305 69 L HA 0.573 4.911 4.340 -0.003 0.000 0.281 69 L C -0.911 175.811 176.870 -0.248 0.000 1.085 69 L CA -0.108 54.624 54.840 -0.180 0.000 0.813 69 L CB 0.081 42.022 42.059 -0.198 0.000 1.157 69 L HN 0.623 nan 8.230 nan 0.000 0.436 70 I N 6.861 127.270 120.570 -0.268 0.000 2.390 70 I HA 0.346 4.514 4.170 -0.003 0.000 0.283 70 I C -0.486 175.491 176.117 -0.232 0.000 1.016 70 I CA -0.204 60.945 61.300 -0.251 0.000 1.151 70 I CB 1.347 39.248 38.000 -0.165 0.000 1.293 70 I HN 0.674 nan 8.210 nan 0.000 0.458 71 M N 6.940 126.390 119.600 -0.250 0.000 2.078 71 M HA 0.345 4.823 4.480 -0.003 0.000 0.320 71 M C -0.701 175.520 176.300 -0.132 0.000 0.969 71 M CA -0.436 54.745 55.300 -0.200 0.000 0.929 71 M CB 1.402 33.859 32.600 -0.237 0.000 1.504 71 M HN 0.537 nan 8.290 nan 0.000 0.419 72 Q N 3.093 122.847 119.800 -0.076 0.000 2.267 72 Q HA 0.367 4.705 4.340 -0.003 0.000 0.255 72 Q C -1.109 174.882 176.000 -0.014 0.000 0.923 72 Q CA 0.003 55.789 55.803 -0.028 0.000 0.925 72 Q CB 1.430 30.162 28.738 -0.011 0.000 1.195 72 Q HN 0.737 nan 8.270 nan 0.000 0.417 73 T N 3.182 117.740 114.554 0.006 0.000 2.907 73 T HA 0.557 4.905 4.350 -0.003 0.000 0.292 73 T C -2.182 172.499 174.700 -0.032 0.000 1.043 73 T CA -0.357 61.741 62.100 -0.003 0.000 1.003 73 T CB 0.885 69.774 68.868 0.036 0.000 1.084 73 T HN 0.576 nan 8.240 nan 0.000 0.483 74 Y N 3.978 124.157 120.300 -0.202 0.000 2.299 74 Y HA 0.326 4.875 4.550 -0.003 0.000 0.318 74 Y C 0.231 176.021 175.900 -0.184 0.000 1.205 74 Y CA -0.958 56.991 58.100 -0.252 0.000 1.106 74 Y CB 0.640 38.990 38.460 -0.184 0.000 1.246 74 Y HN 0.874 nan 8.280 nan 0.000 0.415 75 N N 4.211 122.463 118.700 -0.747 0.000 2.725 75 N HA -0.225 4.513 4.740 -0.003 0.000 0.249 75 N C -0.256 175.094 175.510 -0.266 0.000 1.103 75 N CA 1.486 54.195 53.050 -0.569 0.000 0.707 75 N CB -0.406 37.632 38.487 -0.748 0.000 1.043 75 N HN 0.860 nan 8.380 nan 0.000 0.553 76 R N -1.257 119.140 120.500 -0.172 0.000 2.599 76 R HA 0.147 4.485 4.340 -0.003 0.000 0.451 76 R C 1.078 177.383 176.300 0.007 0.000 0.988 76 R CA -0.006 56.057 56.100 -0.062 0.000 1.085 76 R CB 0.219 30.497 30.300 -0.035 0.000 1.452 76 R HN 0.016 nan 8.270 nan 0.000 0.596 77 T N 1.316 115.887 114.554 0.029 0.000 2.699 77 T HA -0.217 4.131 4.350 -0.003 0.000 0.268 77 T C 1.534 176.315 174.700 0.135 0.000 1.036 77 T CA 2.143 64.336 62.100 0.155 0.000 1.147 77 T CB -0.153 68.856 68.868 0.235 0.000 0.862 77 T HN 0.488 nan 8.240 nan 0.000 0.446 78 D N 1.267 121.720 120.400 0.089 0.000 2.097 78 D HA -0.088 4.550 4.640 -0.003 0.000 0.195 78 D C 2.190 178.541 176.300 0.085 0.000 0.989 78 D CA 0.789 54.840 54.000 0.084 0.000 0.827 78 D CB -0.746 40.087 40.800 0.055 0.000 0.966 78 D HN 0.247 nan 8.370 nan 0.000 0.456 79 L N 0.518 121.780 121.223 0.065 0.000 2.017 79 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 79 L C 2.534 179.457 176.870 0.089 0.000 1.073 79 L CA 1.108 55.987 54.840 0.063 0.000 0.745 79 L CB -1.070 41.013 42.059 0.040 0.000 0.894 79 L HN 0.084 nan 8.230 nan 0.000 0.432 80 L N -0.902 120.377 121.223 0.093 0.000 1.990 80 L HA -0.256 4.082 4.340 -0.003 0.000 0.213 80 L C 2.364 179.307 176.870 0.122 0.000 1.072 80 L CA 1.961 56.862 54.840 0.101 0.000 0.755 80 L CB -0.621 41.514 42.059 0.127 0.000 0.889 80 L HN 0.271 nan 8.230 nan 0.000 0.432 81 L N -0.703 120.613 121.223 0.154 0.000 2.042 81 L HA -0.215 4.124 4.340 -0.003 0.000 0.210 81 L C 2.873 179.873 176.870 0.217 0.000 1.076 81 L CA 1.455 56.421 54.840 0.210 0.000 0.749 81 L CB -0.781 41.411 42.059 0.222 0.000 0.893 81 L HN 0.365 nan 8.230 nan 0.000 0.432 82 R N 0.954 121.550 120.500 0.160 0.000 2.073 82 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 82 R C 2.198 178.593 176.300 0.157 0.000 1.134 82 R CA 1.626 57.809 56.100 0.140 0.000 0.952 82 R CB -0.632 29.723 30.300 0.092 0.000 0.850 82 R HN 0.364 nan 8.270 nan 0.000 0.433 83 L N 0.729 122.052 121.223 0.166 0.000 2.083 83 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 83 L C 2.461 179.532 176.870 0.335 0.000 1.083 83 L CA 0.714 55.697 54.840 0.238 0.000 0.752 83 L CB -0.424 41.814 42.059 0.299 0.000 0.899 83 L HN 0.146 nan 8.230 nan 0.000 0.433 84 L N 0.065 121.441 121.223 0.254 0.000 2.083 84 L HA -0.219 4.120 4.340 -0.003 0.000 0.209 84 L C 2.241 179.310 176.870 0.333 0.000 1.083 84 L CA 1.673 56.642 54.840 0.214 0.000 0.752 84 L CB -1.033 41.021 42.059 -0.009 0.000 0.899 84 L HN 0.313 nan 8.230 nan 0.000 0.433 85 N N -1.476 117.424 118.700 0.332 0.000 2.205 85 N HA -0.262 4.476 4.740 -0.003 0.000 0.186 85 N C 1.997 177.620 175.510 0.190 0.000 1.015 85 N CA 1.533 54.749 53.050 0.277 0.000 0.862 85 N CB 0.000 38.610 38.487 0.204 0.000 0.986 85 N HN 0.539 nan 8.380 nan 0.000 0.429 86 H N -1.184 117.916 119.070 0.049 0.000 2.276 86 H HA -0.008 4.546 4.556 -0.003 0.000 0.307 86 H C 1.503 176.781 175.328 -0.083 0.000 1.061 86 H CA 1.859 57.855 56.048 -0.087 0.000 1.336 86 H CB -0.696 28.902 29.762 -0.274 0.000 1.396 86 H HN 0.284 nan 8.280 nan 0.000 0.503 87 Y N 1.380 121.637 120.300 -0.072 0.000 2.241 87 Y HA -0.304 4.244 4.550 -0.003 0.000 0.286 87 Y C 2.870 178.724 175.900 -0.077 0.000 1.166 87 Y CA 1.526 59.555 58.100 -0.119 0.000 1.203 87 Y CB -0.318 38.150 38.460 0.013 0.000 0.977 87 Y HN 0.557 nan 8.280 nan 0.000 0.529 88 Q N 0.079 119.960 119.800 0.135 0.000 2.291 88 Q HA -0.150 4.188 4.340 -0.003 0.000 0.206 88 Q C 1.862 177.894 176.000 0.053 0.000 0.976 88 Q CA 1.382 57.262 55.803 0.127 0.000 0.875 88 Q CB -0.347 28.547 28.738 0.260 0.000 0.927 88 Q HN 0.394 nan 8.270 nan 0.000 0.450 89 A N 0.757 123.570 122.820 -0.011 0.000 2.308 89 A HA 0.292 4.610 4.320 -0.003 0.000 0.217 89 A C 0.569 178.120 177.584 -0.054 0.000 1.216 89 A CA -0.339 51.678 52.037 -0.033 0.000 0.864 89 A CB 0.403 19.380 19.000 -0.039 0.000 0.902 89 A HN 0.175 nan 8.150 nan 0.000 0.499 90 V N 2.210 122.089 119.914 -0.059 0.000 2.637 90 V HA 0.133 4.251 4.120 -0.003 0.000 0.296 90 V C -2.122 173.998 176.094 0.043 0.000 1.046 90 V CA -1.130 61.179 62.300 0.015 0.000 1.066 90 V CB 0.786 32.687 31.823 0.129 0.000 0.968 90 V HN 0.279 nan 8.190 nan 0.000 0.483 91 P HA 0.172 nan 4.420 nan 0.000 0.269 91 P C 0.525 177.828 177.300 0.005 0.000 1.209 91 P CA 0.278 63.404 63.100 0.043 0.000 0.776 91 P CB 0.579 32.331 31.700 0.086 0.000 0.876 92 S N -1.673 113.958 115.700 -0.114 0.000 3.127 92 S HA -0.200 4.268 4.470 -0.003 0.000 0.281 92 S C 0.204 174.219 174.600 -0.975 0.000 1.293 92 S CA 0.538 58.551 58.200 -0.312 0.000 1.156 92 S CB -1.851 61.311 63.200 -0.063 0.000 1.389 92 S HN 0.531 nan 8.310 nan 0.000 0.672 93 L N 2.862 123.585 121.223 -0.833 0.000 2.313 93 L HA 0.398 4.736 4.340 -0.003 0.000 0.282 93 L C 1.240 177.825 176.870 -0.474 0.000 1.092 93 L CA 0.335 54.618 54.840 -0.929 0.000 0.831 93 L CB 0.553 42.396 42.059 -0.360 0.000 1.159 93 L HN 0.291 nan 8.230 nan 0.000 0.442 94 H N 5.099 123.866 119.070 -0.506 0.000 2.418 94 H HA 0.232 4.786 4.556 -0.003 0.000 0.300 94 H C -0.010 175.210 175.328 -0.180 0.000 1.041 94 H CA 0.736 56.621 56.048 -0.271 0.000 1.364 94 H CB 0.664 30.293 29.762 -0.221 0.000 1.439 94 H HN 0.678 nan 8.280 nan 0.000 0.540 95 K N -0.128 120.255 120.400 -0.028 0.000 2.607 95 K HA 0.374 4.692 4.320 -0.003 0.000 0.287 95 K C -1.960 174.577 176.600 -0.105 0.000 0.996 95 K CA -0.646 55.610 56.287 -0.051 0.000 0.876 95 K CB 2.334 34.883 32.500 0.081 0.000 1.496 95 K HN -0.082 nan 8.250 nan 0.000 0.415 96 V N 3.004 122.816 119.914 -0.170 0.000 2.588 96 V HA 0.517 4.635 4.120 -0.003 0.000 0.304 96 V C -0.572 175.313 176.094 -0.349 0.000 1.042 96 V CA -0.754 61.390 62.300 -0.259 0.000 0.877 96 V CB 1.616 33.248 31.823 -0.318 0.000 0.996 96 V HN 0.578 nan 8.190 nan 0.000 0.425 97 I N 4.641 124.984 120.570 -0.378 0.000 2.382 97 I HA 0.373 4.542 4.170 -0.003 0.000 0.285 97 I C -0.524 175.300 176.117 -0.488 0.000 1.007 97 I CA -0.743 60.274 61.300 -0.472 0.000 1.142 97 I CB 1.956 39.614 38.000 -0.570 0.000 1.289 97 I HN 0.287 nan 8.210 nan 0.000 0.453 98 V N 7.555 127.155 119.914 -0.523 0.000 2.353 98 V HA 0.132 4.250 4.120 -0.003 0.000 0.264 98 V C 0.374 176.359 176.094 -0.181 0.000 1.049 98 V CA -0.566 61.505 62.300 -0.383 0.000 0.896 98 V CB 1.227 32.724 31.823 -0.543 0.000 1.025 98 V HN 0.393 nan 8.190 nan 0.000 0.475 99 V N 5.637 125.477 119.914 -0.123 0.000 2.352 99 V HA 0.070 4.188 4.120 -0.003 0.000 0.253 99 V C 0.298 176.486 176.094 0.157 0.000 1.083 99 V CA -0.339 61.968 62.300 0.012 0.000 0.993 99 V CB 0.165 32.012 31.823 0.039 0.000 1.111 99 V HN 0.925 nan 8.190 nan 0.000 0.490 100 W N 6.080 127.391 121.300 0.018 0.000 2.585 100 W HA 0.203 4.862 4.660 -0.003 0.000 0.337 100 W C 0.340 176.909 176.519 0.083 0.000 1.226 100 W CA -0.466 56.918 57.345 0.065 0.000 1.463 100 W CB 0.544 30.060 29.460 0.093 0.000 1.458 100 W HN 0.592 nan 8.180 nan 0.000 0.458 101 N N 3.788 122.395 118.700 -0.155 0.000 2.314 101 N HA -0.041 4.697 4.740 -0.003 0.000 0.200 101 N C -0.332 175.068 175.510 -0.183 0.000 1.135 101 N CA 0.303 53.274 53.050 -0.132 0.000 0.835 101 N CB -0.007 38.414 38.487 -0.110 0.000 0.989 101 N HN 0.312 nan 8.380 nan 0.000 0.478 102 N N 0.974 119.321 118.700 -0.588 0.000 2.868 102 N HA 0.064 4.802 4.740 -0.003 0.000 0.252 102 N C -0.506 174.939 175.510 -0.109 0.000 1.130 102 N CA -0.030 52.771 53.050 -0.416 0.000 1.026 102 N CB 0.911 38.864 38.487 -0.889 0.000 1.335 102 N HN -0.123 nan 8.380 nan 0.000 0.516 103 V N 0.746 120.667 119.914 0.012 0.000 2.475 103 V HA 0.128 4.246 4.120 -0.003 0.000 0.292 103 V C 1.561 177.717 176.094 0.102 0.000 1.003 103 V CA 0.760 63.107 62.300 0.079 0.000 1.120 103 V CB 0.036 31.888 31.823 0.049 0.000 0.937 103 V HN 0.904 nan 8.190 nan 0.000 0.476 104 G N 2.506 111.391 108.800 0.142 0.000 2.194 104 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.236 104 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.236 104 G C 0.095 175.086 174.900 0.152 0.000 0.987 104 G CA 0.355 45.528 45.100 0.122 0.000 0.635 104 G HN 1.249 nan 8.290 nan 0.000 0.520 105 E N -0.013 120.333 120.200 0.243 0.000 2.204 105 E HA 0.874 5.222 4.350 -0.003 0.000 0.276 105 E C 0.006 176.835 176.600 0.381 0.000 0.974 105 E CA 0.471 57.047 56.400 0.292 0.000 0.815 105 E CB 0.693 30.577 29.700 0.307 0.000 1.119 105 E HN 1.644 nan 8.360 nan 0.000 0.393 106 K N 0.771 121.281 120.400 0.183 0.000 2.322 106 K HA 0.622 4.940 4.320 -0.003 0.000 0.283 106 K C 0.789 177.256 176.600 -0.222 0.000 1.042 106 K CA -0.069 56.214 56.287 -0.008 0.000 0.958 106 K CB 0.831 33.307 32.500 -0.040 0.000 0.984 106 K HN 1.229 nan 8.250 nan 0.000 0.473 107 G N 2.123 110.531 108.800 -0.653 0.000 2.594 107 G HA2 0.359 4.317 3.960 -0.003 0.000 0.243 107 G HA3 0.359 4.317 3.960 -0.003 0.000 0.243 107 G C -1.031 173.410 174.900 -0.764 0.000 1.229 107 G CA -0.551 43.810 45.100 -1.232 0.000 0.843 107 G HN 0.600 nan 8.290 nan 0.000 0.578 108 P HA 0.042 nan 4.420 nan 0.000 0.255 108 P C 0.907 177.898 177.300 -0.515 0.000 1.301 108 P CA 0.176 63.042 63.100 -0.390 0.000 0.817 108 P CB 0.402 32.026 31.700 -0.126 0.000 1.259 109 E N 1.392 120.976 120.200 -1.027 0.000 2.130 109 E HA -0.268 4.080 4.350 -0.003 0.000 0.196 109 E C 2.118 178.537 176.600 -0.301 0.000 0.998 109 E CA 2.020 57.800 56.400 -1.034 0.000 0.806 109 E CB -0.098 28.974 29.700 -1.047 0.000 0.738 109 E HN 0.360 nan 8.360 nan 0.000 0.459 110 E N 0.736 120.794 120.200 -0.237 0.000 2.072 110 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 110 E C 1.855 178.434 176.600 -0.034 0.000 0.985 110 E CA 1.234 57.573 56.400 -0.103 0.000 0.801 110 E CB -0.864 28.775 29.700 -0.102 0.000 0.750 110 E HN 0.263 nan 8.360 nan 0.000 0.452 111 L N -0.274 120.933 121.223 -0.027 0.000 2.093 111 L HA -0.019 4.319 4.340 -0.003 0.000 0.208 111 L C 2.379 179.318 176.870 0.116 0.000 1.085 111 L CA 2.114 56.975 54.840 0.034 0.000 0.755 111 L CB -0.632 41.453 42.059 0.043 0.000 0.904 111 L HN 0.695 nan 8.230 nan 0.000 0.435 112 W N 0.549 121.829 121.300 -0.032 0.000 2.333 112 W HA -0.264 4.395 4.660 -0.002 0.000 0.316 112 W C 2.063 178.703 176.519 0.201 0.000 1.215 112 W CA 1.788 59.184 57.345 0.085 0.000 1.278 112 W CB -0.257 29.257 29.460 0.091 0.000 1.154 112 W HN 0.321 nan 8.180 nan 0.000 0.486 113 N N 0.564 119.363 118.700 0.165 0.000 2.309 113 N HA -0.169 4.570 4.740 -0.003 0.000 0.182 113 N C 1.901 177.388 175.510 -0.038 0.000 1.018 113 N CA 1.976 55.063 53.050 0.062 0.000 0.876 113 N CB -0.713 37.828 38.487 0.090 0.000 0.972 113 N HN 0.209 nan 8.380 nan 0.000 0.434 114 S N 0.573 116.255 115.700 -0.030 0.000 2.423 114 S HA 0.006 4.474 4.470 -0.003 0.000 0.231 114 S C 1.724 176.262 174.600 -0.103 0.000 1.014 114 S CA 0.512 58.679 58.200 -0.056 0.000 0.965 114 S CB -0.361 62.819 63.200 -0.033 0.000 0.785 114 S HN 0.242 nan 8.310 nan 0.000 0.495 115 L N 1.563 122.704 121.223 -0.138 0.000 2.653 115 L HA 0.357 4.695 4.340 -0.003 0.000 0.231 115 L C 1.556 178.149 176.870 -0.462 0.000 1.153 115 L CA -0.288 54.423 54.840 -0.216 0.000 0.933 115 L CB -0.593 41.374 42.059 -0.153 0.000 1.175 115 L HN 0.391 nan 8.230 nan 0.000 0.473 116 G N 0.982 109.478 108.800 -0.508 0.000 2.631 116 G HA2 0.250 4.208 3.960 -0.003 0.000 0.271 116 G HA3 0.250 4.208 3.960 -0.003 0.000 0.271 116 G C -2.106 172.501 174.900 -0.488 0.000 1.302 116 G CA -0.522 44.101 45.100 -0.795 0.000 1.002 116 G HN -0.001 nan 8.290 nan 0.000 0.519 117 P HA 0.273 nan 4.420 nan 0.000 0.276 117 P C -0.961 176.001 177.300 -0.564 0.000 1.244 117 P CA -0.130 62.739 63.100 -0.384 0.000 0.801 117 P CB 1.070 32.657 31.700 -0.188 0.000 1.006 118 H N 0.518 119.518 119.070 -0.116 0.000 2.679 118 H HA 0.244 4.799 4.556 -0.002 0.000 0.367 118 H C -1.566 173.756 175.328 -0.009 0.000 1.162 118 H CA -1.502 54.506 56.048 -0.067 0.000 1.181 118 H CB 1.063 30.832 29.762 0.012 0.000 1.693 118 H HN 0.262 nan 8.280 nan 0.000 0.538 119 P HA -0.075 nan 4.420 nan 0.000 0.218 119 P C 0.437 177.752 177.300 0.025 0.000 1.149 119 P CA 1.146 64.275 63.100 0.048 0.000 0.817 119 P CB 0.493 32.215 31.700 0.035 0.000 0.785 120 I N -5.519 115.093 120.570 0.069 0.000 3.074 120 I HA 0.575 4.743 4.170 -0.003 0.000 0.310 120 I C -3.274 172.876 176.117 0.056 0.000 1.153 120 I CA -3.517 57.781 61.300 -0.004 0.000 0.993 120 I CB 0.982 38.936 38.000 -0.077 0.000 1.237 120 I HN -0.355 nan 8.210 nan 0.000 0.443 121 P HA 0.395 nan 4.420 nan 0.000 0.276 121 P C -0.776 176.505 177.300 -0.031 0.000 1.230 121 P CA -0.202 62.915 63.100 0.028 0.000 0.776 121 P CB 1.022 32.715 31.700 -0.011 0.000 0.888 122 V N 5.360 125.256 119.914 -0.030 0.000 2.384 122 V HA 0.354 4.472 4.120 -0.003 0.000 0.287 122 V C 0.222 176.121 176.094 -0.325 0.000 1.020 122 V CA -0.436 61.669 62.300 -0.325 0.000 0.850 122 V CB 1.151 32.561 31.823 -0.688 0.000 0.987 122 V HN 0.409 nan 8.190 nan 0.000 0.436 123 I N 5.407 125.744 120.570 -0.387 0.000 2.330 123 I HA 0.423 4.591 4.170 -0.003 0.000 0.289 123 I C -0.802 175.083 176.117 -0.387 0.000 1.001 123 I CA -0.212 60.942 61.300 -0.243 0.000 1.193 123 I CB 1.032 38.935 38.000 -0.161 0.000 1.345 123 I HN 0.396 nan 8.210 nan 0.000 0.461 124 F N 5.679 125.515 119.950 -0.190 0.000 2.411 124 F HA 0.396 4.921 4.527 -0.003 0.000 0.355 124 F C 0.446 176.176 175.800 -0.115 0.000 1.117 124 F CA -0.601 57.286 58.000 -0.188 0.000 1.139 124 F CB 0.812 39.654 39.000 -0.264 0.000 1.120 124 F HN 0.246 nan 8.300 nan 0.000 0.493 125 K N 5.071 125.513 120.400 0.070 0.000 2.521 125 K HA 0.356 4.675 4.320 -0.003 0.000 0.248 125 K C -2.791 173.934 176.600 0.207 0.000 0.978 125 K CA -1.925 54.427 56.287 0.108 0.000 0.947 125 K CB 1.475 34.016 32.500 0.068 0.000 1.165 125 K HN 0.212 nan 8.250 nan 0.000 0.445 126 P HA -0.008 nan 4.420 nan 0.000 0.268 126 P C -0.741 176.700 177.300 0.235 0.000 1.204 126 P CA -0.082 63.197 63.100 0.298 0.000 0.768 126 P CB 0.659 32.483 31.700 0.205 0.000 0.842 127 Q N 1.034 120.973 119.800 0.231 0.000 2.266 127 Q HA 0.201 4.539 4.340 -0.003 0.000 0.261 127 Q C 1.366 177.432 176.000 0.110 0.000 0.985 127 Q CA -0.227 55.666 55.803 0.150 0.000 0.873 127 Q CB 1.138 29.948 28.738 0.119 0.000 1.306 127 Q HN 0.510 nan 8.270 nan 0.000 0.447 128 T N -1.662 112.939 114.554 0.079 0.000 2.867 128 T HA 0.151 4.499 4.350 -0.003 0.000 0.268 128 T C 0.653 175.376 174.700 0.038 0.000 1.057 128 T CA 0.932 63.066 62.100 0.057 0.000 1.136 128 T CB 0.177 69.070 68.868 0.042 0.000 0.874 128 T HN 0.580 nan 8.240 nan 0.000 0.466 129 A N 0.946 123.780 122.820 0.023 0.000 2.515 129 A HA 0.679 4.997 4.320 -0.003 0.000 0.296 129 A C -0.699 176.864 177.584 -0.036 0.000 1.094 129 A CA -0.928 51.105 52.037 -0.007 0.000 0.718 129 A CB 1.098 20.090 19.000 -0.014 0.000 1.307 129 A HN 0.199 nan 8.150 nan 0.000 0.408 130 N N 0.859 119.507 118.700 -0.086 0.000 2.968 130 N HA 0.219 4.957 4.740 -0.003 0.000 0.271 130 N C -0.757 174.653 175.510 -0.168 0.000 1.174 130 N CA 0.239 53.184 53.050 -0.175 0.000 1.096 130 N CB -0.364 37.932 38.487 -0.320 0.000 1.403 130 N HN 0.473 nan 8.380 nan 0.000 0.522 131 K N 2.343 122.682 120.400 -0.103 0.000 2.221 131 K HA 0.265 4.583 4.320 -0.003 0.000 0.258 131 K C 0.876 177.434 176.600 -0.069 0.000 0.944 131 K CA -0.910 55.330 56.287 -0.078 0.000 0.823 131 K CB 1.542 34.018 32.500 -0.040 0.000 1.113 131 K HN 0.207 nan 8.250 nan 0.000 0.431 132 M N 1.961 121.521 119.600 -0.067 0.000 2.149 132 M HA -0.159 4.319 4.480 -0.003 0.000 0.261 132 M C 1.763 178.040 176.300 -0.040 0.000 1.064 132 M CA 1.893 57.160 55.300 -0.056 0.000 1.102 132 M CB -0.641 31.930 32.600 -0.049 0.000 1.369 132 M HN 0.577 nan 8.290 nan 0.000 0.408 133 R N -0.996 119.491 120.500 -0.022 0.000 2.323 133 R HA 0.006 4.344 4.340 -0.003 0.000 0.198 133 R C 1.146 177.445 176.300 -0.001 0.000 0.988 133 R CA 0.503 56.593 56.100 -0.017 0.000 1.041 133 R CB -0.632 29.714 30.300 0.077 0.000 0.926 133 R HN 0.284 nan 8.270 nan 0.000 0.476 134 N N 2.704 121.412 118.700 0.014 0.000 2.166 134 N HA -0.181 4.557 4.740 -0.003 0.000 0.186 134 N C 1.640 177.235 175.510 0.142 0.000 1.019 134 N CA 1.649 54.733 53.050 0.057 0.000 0.856 134 N CB -0.214 38.320 38.487 0.079 0.000 0.993 134 N HN 0.546 nan 8.380 nan 0.000 0.426 135 R N 0.514 121.095 120.500 0.135 0.000 2.316 135 R HA 0.065 4.403 4.340 -0.003 0.000 0.202 135 R C 1.179 177.602 176.300 0.204 0.000 1.029 135 R CA 0.656 56.892 56.100 0.227 0.000 1.018 135 R CB -0.346 30.015 30.300 0.100 0.000 0.888 135 R HN 0.194 nan 8.270 nan 0.000 0.471 136 L N 1.267 122.512 121.223 0.037 0.000 2.653 136 L HA 0.166 4.504 4.340 -0.003 0.000 0.231 136 L C 0.428 177.297 176.870 -0.001 0.000 1.153 136 L CA -0.138 54.681 54.840 -0.035 0.000 0.933 136 L CB -0.056 41.765 42.059 -0.396 0.000 1.175 136 L HN 0.241 nan 8.230 nan 0.000 0.473 137 Q N 0.015 119.713 119.800 -0.171 0.000 2.396 137 Q HA 0.210 4.548 4.340 -0.003 0.000 0.221 137 Q C -0.149 175.577 176.000 -0.457 0.000 1.025 137 Q CA -0.370 55.208 55.803 -0.374 0.000 0.946 137 Q CB 1.791 30.130 28.738 -0.665 0.000 1.224 137 Q HN -0.035 nan 8.270 nan 0.000 0.539 138 V N 2.691 122.408 119.914 -0.329 0.000 2.267 138 V HA 0.138 4.256 4.120 -0.003 0.000 0.254 138 V C -0.650 175.316 176.094 -0.213 0.000 1.144 138 V CA -0.085 62.114 62.300 -0.168 0.000 0.992 138 V CB -1.034 30.761 31.823 -0.046 0.000 1.199 138 V HN 0.475 nan 8.190 nan 0.000 0.493 139 F N 6.792 126.759 119.950 0.028 0.000 2.504 139 F HA 0.241 4.767 4.527 -0.003 0.000 0.369 139 F C -0.350 175.457 175.800 0.011 0.000 1.082 139 F CA -1.868 56.141 58.000 0.015 0.000 1.216 139 F CB 0.557 39.556 39.000 -0.001 0.000 1.108 139 F HN 0.337 nan 8.300 nan 0.000 0.554 140 P HA -0.182 nan 4.420 nan 0.000 0.221 140 P C 0.615 177.974 177.300 0.097 0.000 1.145 140 P CA 1.360 64.520 63.100 0.101 0.000 0.795 140 P CB 0.238 31.985 31.700 0.078 0.000 0.775 141 E N -0.337 119.936 120.200 0.121 0.000 2.418 141 E HA -0.001 4.348 4.350 -0.003 0.000 0.197 141 E C 0.518 177.150 176.600 0.052 0.000 1.026 141 E CA 0.170 56.614 56.400 0.073 0.000 0.862 141 E CB -0.516 29.210 29.700 0.044 0.000 0.799 141 E HN 0.092 nan 8.360 nan 0.000 0.518 142 V N 2.586 122.542 119.914 0.071 0.000 2.415 142 V HA -0.017 4.102 4.120 -0.003 0.000 0.267 142 V C 0.763 176.845 176.094 -0.019 0.000 1.042 142 V CA 0.481 62.795 62.300 0.024 0.000 1.000 142 V CB 0.596 32.457 31.823 0.064 0.000 1.015 142 V HN 0.221 nan 8.190 nan 0.000 0.478 143 E N 2.231 122.370 120.200 -0.102 0.000 2.498 143 E HA 0.078 4.427 4.350 -0.003 0.000 0.203 143 E C 0.677 177.156 176.600 -0.201 0.000 1.013 143 E CA 0.006 56.314 56.400 -0.152 0.000 0.927 143 E CB 0.544 30.119 29.700 -0.208 0.000 1.012 143 E HN 0.803 nan 8.360 nan 0.000 0.482 144 T N -1.543 112.897 114.554 -0.190 0.000 2.943 144 T HA 0.260 4.608 4.350 -0.003 0.000 0.284 144 T C 0.794 175.478 174.700 -0.027 0.000 1.015 144 T CA -0.855 61.169 62.100 -0.127 0.000 1.042 144 T CB 1.528 70.311 68.868 -0.141 0.000 1.055 144 T HN -0.235 nan 8.240 nan 0.000 0.500 145 N N 0.523 119.257 118.700 0.056 0.000 2.409 145 N HA 0.131 4.869 4.740 -0.003 0.000 0.179 145 N C 0.501 176.053 175.510 0.070 0.000 1.032 145 N CA 0.391 53.529 53.050 0.146 0.000 0.898 145 N CB -0.107 38.565 38.487 0.308 0.000 0.971 145 N HN 0.866 nan 8.380 nan 0.000 0.441 146 A N 0.625 123.345 122.820 -0.167 0.000 2.317 146 A HA 0.598 4.916 4.320 -0.003 0.000 0.327 146 A C -0.363 177.019 177.584 -0.336 0.000 1.178 146 A CA -0.441 51.238 52.037 -0.596 0.000 0.817 146 A CB 1.526 19.907 19.000 -1.032 0.000 1.189 146 A HN -0.081 nan 8.150 nan 0.000 0.489 147 V N 2.847 122.474 119.914 -0.479 0.000 2.513 147 V HA 0.452 4.570 4.120 -0.003 0.000 0.299 147 V C -0.803 174.906 176.094 -0.642 0.000 1.035 147 V CA -0.521 61.470 62.300 -0.516 0.000 0.889 147 V CB 1.576 32.962 31.823 -0.729 0.000 0.988 147 V HN 0.818 nan 8.190 nan 0.000 0.440 148 L N 6.402 127.299 121.223 -0.544 0.000 2.294 148 L HA 0.652 4.990 4.340 -0.003 0.000 0.283 148 L C -0.501 176.040 176.870 -0.549 0.000 1.015 148 L CA -0.011 54.347 54.840 -0.802 0.000 0.831 148 L CB 1.133 42.653 42.059 -0.897 0.000 1.217 148 L HN 0.763 nan 8.230 nan 0.000 0.420 149 M N 5.907 125.231 119.600 -0.460 0.000 2.149 149 M HA 0.707 5.186 4.480 -0.003 0.000 0.342 149 M C -1.713 174.471 176.300 -0.193 0.000 1.068 149 M CA -0.433 54.721 55.300 -0.243 0.000 0.991 149 M CB 1.251 33.835 32.600 -0.027 0.000 1.596 149 M HN 0.448 nan 8.290 nan 0.000 0.439 150 V N 4.045 123.834 119.914 -0.209 0.000 2.686 150 V HA 0.368 4.486 4.120 -0.003 0.000 0.306 150 V C -0.737 175.288 176.094 -0.114 0.000 1.065 150 V CA -1.078 61.123 62.300 -0.165 0.000 0.894 150 V CB 2.137 33.780 31.823 -0.301 0.000 1.004 150 V HN 0.763 nan 8.190 nan 0.000 0.424 151 D N 2.797 123.172 120.400 -0.042 0.000 2.382 151 D HA 0.084 4.723 4.640 -0.003 0.000 0.240 151 D C 0.573 176.862 176.300 -0.018 0.000 1.146 151 D CA -0.034 53.953 54.000 -0.022 0.000 0.897 151 D CB 0.956 41.758 40.800 0.004 0.000 1.197 151 D HN 0.818 nan 8.370 nan 0.000 0.432 152 D N 0.033 120.427 120.400 -0.010 0.000 2.494 152 D HA -0.082 4.556 4.640 -0.003 0.000 0.249 152 D C 0.127 176.446 176.300 0.032 0.000 1.223 152 D CA -0.110 53.896 54.000 0.009 0.000 0.865 152 D CB -0.230 40.574 40.800 0.007 0.000 0.974 152 D HN 0.329 nan 8.370 nan 0.000 0.491 153 D N -2.051 118.370 120.400 0.035 0.000 2.538 153 D HA 0.030 4.668 4.640 -0.003 0.000 0.241 153 D C -0.435 175.893 176.300 0.046 0.000 1.297 153 D CA -0.215 53.807 54.000 0.036 0.000 0.804 153 D CB -0.248 40.563 40.800 0.019 0.000 1.122 153 D HN -0.110 nan 8.370 nan 0.000 0.519 154 T N 1.466 116.063 114.554 0.072 0.000 2.792 154 T HA 0.451 4.799 4.350 -0.003 0.000 0.280 154 T C -1.052 173.738 174.700 0.150 0.000 0.990 154 T CA -0.647 61.503 62.100 0.083 0.000 0.960 154 T CB 1.965 70.879 68.868 0.078 0.000 0.939 154 T HN 0.024 nan 8.240 nan 0.000 0.439 155 L N 5.455 126.705 121.223 0.045 0.000 2.301 155 L HA 0.582 4.921 4.340 -0.003 0.000 0.278 155 L C -0.968 175.826 176.870 -0.126 0.000 1.022 155 L CA -0.955 53.836 54.840 -0.081 0.000 0.854 155 L CB -0.181 41.744 42.059 -0.223 0.000 1.226 155 L HN 0.618 nan 8.230 nan 0.000 0.429 156 I N 3.973 124.536 120.570 -0.012 0.000 2.331 156 I HA 0.289 4.458 4.170 -0.003 0.000 0.292 156 I C 0.809 176.924 176.117 -0.003 0.000 0.998 156 I CA -0.526 60.747 61.300 -0.045 0.000 1.267 156 I CB 1.508 39.524 38.000 0.028 0.000 1.386 156 I HN 0.740 nan 8.210 nan 0.000 0.476 157 S N 4.803 120.477 115.700 -0.043 0.000 2.566 157 S HA 0.152 4.620 4.470 -0.003 0.000 0.280 157 S C 1.304 176.018 174.600 0.191 0.000 1.343 157 S CA -0.067 58.178 58.200 0.075 0.000 1.036 157 S CB 1.416 64.651 63.200 0.058 0.000 0.866 157 S HN 0.761 nan 8.310 nan 0.000 0.526 158 A N 2.161 125.117 122.820 0.226 0.000 1.940 158 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 158 A C 2.251 179.942 177.584 0.178 0.000 1.176 158 A CA 1.856 53.997 52.037 0.174 0.000 0.631 158 A CB -1.104 17.956 19.000 0.101 0.000 0.814 158 A HN 0.881 nan 8.150 nan 0.000 0.446 159 Q N 0.330 120.219 119.800 0.148 0.000 2.061 159 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 159 Q C 1.676 177.806 176.000 0.218 0.000 0.984 159 Q CA 1.847 57.711 55.803 0.102 0.000 0.846 159 Q CB -0.306 28.494 28.738 0.103 0.000 0.902 159 Q HN 0.643 nan 8.270 nan 0.000 0.421 160 D N -0.099 120.453 120.400 0.254 0.000 2.097 160 D HA -0.121 4.517 4.640 -0.003 0.000 0.195 160 D C 1.929 178.543 176.300 0.525 0.000 0.989 160 D CA 0.957 55.164 54.000 0.346 0.000 0.827 160 D CB -0.081 40.726 40.800 0.012 0.000 0.966 160 D HN 0.224 nan 8.370 nan 0.000 0.456 161 L N 0.519 121.999 121.223 0.429 0.000 2.017 161 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 161 L C 2.665 179.780 176.870 0.408 0.000 1.073 161 L CA 0.632 55.786 54.840 0.523 0.000 0.745 161 L CB -0.458 41.844 42.059 0.405 0.000 0.894 161 L HN -0.077 nan 8.230 nan 0.000 0.432 162 V N -0.473 119.646 119.914 0.341 0.000 2.343 162 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 162 V C 2.238 178.508 176.094 0.293 0.000 1.051 162 V CA 1.901 64.389 62.300 0.313 0.000 1.036 162 V CB -0.561 31.402 31.823 0.233 0.000 0.654 162 V HN 0.334 nan 8.190 nan 0.000 0.451 163 F N 1.518 121.564 119.950 0.160 0.000 2.084 163 F HA -0.059 4.466 4.527 -0.003 0.000 0.296 163 F C 2.308 178.180 175.800 0.121 0.000 1.111 163 F CA 1.320 59.397 58.000 0.129 0.000 1.224 163 F CB -0.806 38.283 39.000 0.148 0.000 0.991 163 F HN 0.070 nan 8.300 nan 0.000 0.471 164 A N 0.027 122.882 122.820 0.059 0.000 1.940 164 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 164 A C 2.182 179.524 177.584 -0.403 0.000 1.176 164 A CA 1.734 53.691 52.037 -0.132 0.000 0.631 164 A CB -1.698 17.448 19.000 0.243 0.000 0.814 164 A HN 0.521 nan 8.150 nan 0.000 0.446 165 F N 2.064 121.549 119.950 -0.775 0.000 2.171 165 F HA -0.178 4.347 4.527 -0.003 0.000 0.300 165 F C 2.730 178.341 175.800 -0.314 0.000 1.090 165 F CA 1.701 59.121 58.000 -0.966 0.000 1.293 165 F CB -0.569 38.007 39.000 -0.708 0.000 1.013 165 F HN 0.332 nan 8.300 nan 0.000 0.486 166 S N 0.264 115.786 115.700 -0.297 0.000 2.402 166 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 166 S C 2.064 176.470 174.600 -0.324 0.000 1.021 166 S CA 1.239 59.252 58.200 -0.312 0.000 0.974 166 S CB -0.866 62.249 63.200 -0.143 0.000 0.800 166 S HN 0.306 nan 8.310 nan 0.000 0.484 167 I N 0.382 120.738 120.570 -0.357 0.000 2.286 167 I HA -0.005 4.163 4.170 -0.003 0.000 0.245 167 I C 2.241 178.338 176.117 -0.034 0.000 1.104 167 I CA 0.663 61.846 61.300 -0.195 0.000 1.397 167 I CB -1.609 36.239 38.000 -0.253 0.000 1.072 167 I HN 0.496 nan 8.210 nan 0.000 0.417 168 W N 2.457 123.614 121.300 -0.240 0.000 2.338 168 W HA -0.255 4.403 4.660 -0.003 0.000 0.304 168 W C 2.606 179.013 176.519 -0.186 0.000 1.212 168 W CA 1.713 58.979 57.345 -0.132 0.000 1.264 168 W CB -0.390 28.971 29.460 -0.166 0.000 1.142 168 W HN 0.187 nan 8.180 nan 0.000 0.512 169 Q N -0.353 119.257 119.800 -0.316 0.000 2.248 169 Q HA -0.288 4.050 4.340 -0.003 0.000 0.208 169 Q C 2.032 177.691 176.000 -0.568 0.000 0.984 169 Q CA 1.914 57.411 55.803 -0.509 0.000 0.875 169 Q CB -0.353 28.137 28.738 -0.414 0.000 0.910 169 Q HN 0.566 nan 8.270 nan 0.000 0.433 170 Q N -1.172 118.302 119.800 -0.544 0.000 2.408 170 Q HA 0.043 4.381 4.340 -0.003 0.000 0.205 170 Q C -0.336 175.042 176.000 -1.036 0.000 0.919 170 Q CA 0.298 55.650 55.803 -0.752 0.000 0.932 170 Q CB 0.670 28.911 28.738 -0.828 0.000 1.058 170 Q HN 0.231 nan 8.270 nan 0.000 0.517 171 F N -0.856 118.862 119.950 -0.386 0.000 2.627 171 F HA 0.318 4.843 4.527 -0.003 0.000 0.344 171 F C -2.132 173.358 175.800 -0.517 0.000 1.505 171 F CA -2.068 55.745 58.000 -0.312 0.000 1.111 171 F CB 1.273 40.170 39.000 -0.171 0.000 1.585 171 F HN -0.095 nan 8.300 nan 0.000 0.582 172 P HA -0.179 nan 4.420 nan 0.000 0.220 172 P C 1.035 178.188 177.300 -0.245 0.000 1.144 172 P CA 1.519 64.001 63.100 -1.029 0.000 0.800 172 P CB 0.152 31.376 31.700 -0.793 0.000 0.772 173 D N -2.382 118.005 120.400 -0.022 0.000 2.349 173 D HA -0.006 4.632 4.640 -0.003 0.000 0.214 173 D C 0.488 177.004 176.300 0.360 0.000 1.063 173 D CA 0.261 54.398 54.000 0.229 0.000 0.847 173 D CB -0.184 40.727 40.800 0.185 0.000 0.933 173 D HN 0.223 nan 8.370 nan 0.000 0.513 174 Q N -0.086 119.874 119.800 0.266 0.000 2.351 174 Q HA 0.550 4.888 4.340 -0.003 0.000 0.273 174 Q C -0.377 175.825 176.000 0.338 0.000 1.077 174 Q CA -0.934 55.009 55.803 0.233 0.000 0.843 174 Q CB 2.795 31.610 28.738 0.127 0.000 1.367 174 Q HN 0.074 nan 8.270 nan 0.000 0.449 175 I N 2.501 123.211 120.570 0.234 0.000 2.322 175 I HA 0.124 4.292 4.170 -0.003 0.000 0.292 175 I C -0.488 175.772 176.117 0.237 0.000 1.060 175 I CA -0.358 61.110 61.300 0.280 0.000 1.309 175 I CB 0.358 38.434 38.000 0.126 0.000 1.415 175 I HN 0.300 nan 8.210 nan 0.000 0.492 176 I N 6.291 127.051 120.570 0.318 0.000 2.301 176 I HA 0.495 4.663 4.170 -0.003 0.000 0.292 176 I C 0.713 176.859 176.117 0.048 0.000 1.046 176 I CA 0.059 61.464 61.300 0.175 0.000 1.282 176 I CB 0.374 38.519 38.000 0.241 0.000 1.409 176 I HN 0.623 nan 8.210 nan 0.000 0.484 177 G N 4.447 113.191 108.800 -0.092 0.000 2.708 177 G HA2 0.585 4.544 3.960 -0.003 0.000 0.289 177 G HA3 0.585 4.544 3.960 -0.003 0.000 0.289 177 G C -0.600 174.143 174.900 -0.262 0.000 1.416 177 G CA -0.387 44.575 45.100 -0.230 0.000 0.829 177 G HN 0.268 nan 8.290 nan 0.000 0.480 178 F N -0.667 119.427 119.950 0.239 0.000 2.721 178 F HA 0.307 4.832 4.527 -0.003 0.000 0.301 178 F C 0.815 176.809 175.800 0.324 0.000 1.096 178 F CA -0.220 57.966 58.000 0.311 0.000 1.308 178 F CB 0.952 40.079 39.000 0.212 0.000 1.086 178 F HN 0.074 nan 8.300 nan 0.000 0.587 179 V N 3.634 123.720 119.914 0.286 0.000 2.325 179 V HA 0.339 4.458 4.120 -0.003 0.000 0.280 179 V C -2.442 173.616 176.094 -0.060 0.000 1.016 179 V CA -1.724 60.641 62.300 0.109 0.000 0.818 179 V CB 1.154 33.064 31.823 0.144 0.000 1.019 179 V HN -0.139 nan 8.190 nan 0.000 0.434 180 P HA 0.626 nan 4.420 nan 0.000 0.294 180 P C -0.923 176.266 177.300 -0.186 0.000 1.294 180 P CA -0.576 62.264 63.100 -0.433 0.000 0.827 180 P CB 2.271 33.303 31.700 -1.112 0.000 0.992 181 R N 1.877 122.360 120.500 -0.029 0.000 2.885 181 R HA 0.617 4.956 4.340 -0.003 0.000 0.260 181 R C 0.047 176.371 176.300 0.039 0.000 1.107 181 R CA -0.708 55.374 56.100 -0.031 0.000 0.978 181 R CB 2.176 32.448 30.300 -0.045 0.000 1.227 181 R HN 0.632 nan 8.270 nan 0.000 0.473 182 K N -0.489 119.873 120.400 -0.063 0.000 2.533 182 K HA 0.468 4.786 4.320 -0.003 0.000 0.284 182 K C -0.946 175.696 176.600 0.070 0.000 1.025 182 K CA -0.946 55.384 56.287 0.072 0.000 0.900 182 K CB 1.941 34.507 32.500 0.109 0.000 1.519 182 K HN 0.682 nan 8.250 nan 0.000 0.432 183 H N -0.875 118.274 119.070 0.132 0.000 2.573 183 H HA 0.728 5.283 4.556 -0.003 0.000 0.351 183 H C -0.671 174.812 175.328 0.259 0.000 1.163 183 H CA -0.831 55.312 56.048 0.160 0.000 1.205 183 H CB 1.837 31.642 29.762 0.071 0.000 1.605 183 H HN 0.610 nan 8.280 nan 0.000 0.525 184 V N -0.724 119.335 119.914 0.242 0.000 3.159 184 V HA 0.677 4.795 4.120 -0.003 0.000 0.308 184 V C -0.574 175.704 176.094 0.308 0.000 1.190 184 V CA -0.870 61.537 62.300 0.177 0.000 1.037 184 V CB 1.683 33.546 31.823 0.067 0.000 1.060 184 V HN 0.870 nan 8.190 nan 0.000 0.437 185 S N 0.396 116.227 115.700 0.217 0.000 2.677 185 S HA 0.610 5.078 4.470 -0.003 0.000 0.283 185 S C 0.423 175.044 174.600 0.035 0.000 1.159 185 S CA 0.245 58.511 58.200 0.110 0.000 1.001 185 S CB 1.610 64.851 63.200 0.069 0.000 1.032 185 S HN 1.438 nan 8.310 nan 0.000 0.487 186 T N 0.229 114.785 114.554 0.004 0.000 3.001 186 T HA 0.320 4.668 4.350 -0.003 0.000 0.251 186 T C 0.577 175.264 174.700 -0.022 0.000 1.040 186 T CA -0.095 62.002 62.100 -0.005 0.000 0.985 186 T CB 0.264 69.131 68.868 -0.002 0.000 1.011 186 T HN 0.447 nan 8.240 nan 0.000 0.509 187 S N 1.224 116.896 115.700 -0.047 0.000 2.647 187 S HA 0.498 4.967 4.470 -0.003 0.000 0.300 187 S C -0.345 174.196 174.600 -0.099 0.000 1.129 187 S CA -0.554 57.612 58.200 -0.057 0.000 1.029 187 S CB 1.079 64.251 63.200 -0.047 0.000 1.007 187 S HN 0.321 nan 8.310 nan 0.000 0.484 188 S N 3.526 119.183 115.700 -0.072 0.000 3.480 188 S HA 0.257 4.726 4.470 -0.003 0.000 0.411 188 S C 1.553 176.074 174.600 -0.131 0.000 1.164 188 S CA 1.124 59.276 58.200 -0.080 0.000 1.084 188 S CB -0.450 62.727 63.200 -0.039 0.000 0.759 188 S HN 1.663 nan 8.310 nan 0.000 0.515 189 G N 3.124 111.787 108.800 -0.228 0.000 2.253 189 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.251 189 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.251 189 G C 0.113 174.732 174.900 -0.468 0.000 0.998 189 G CA -0.003 44.930 45.100 -0.280 0.000 0.621 189 G HN 0.665 nan 8.290 nan 0.000 0.524 190 I N 1.159 121.467 120.570 -0.436 0.000 2.336 190 I HA 0.527 4.696 4.170 -0.003 0.000 0.292 190 I C 0.034 175.908 176.117 -0.406 0.000 0.991 190 I CA -1.062 60.052 61.300 -0.311 0.000 1.227 190 I CB 0.857 38.789 38.000 -0.113 0.000 1.366 190 I HN 0.031 nan 8.210 nan 0.000 0.466 191 Y N 3.721 124.088 120.300 0.112 0.000 2.534 191 Y HA 0.567 5.116 4.550 -0.003 0.000 0.329 191 Y C 0.471 176.467 175.900 0.160 0.000 1.154 191 Y CA -0.684 57.511 58.100 0.158 0.000 1.192 191 Y CB 1.817 40.389 38.460 0.188 0.000 1.275 191 Y HN 0.403 nan 8.280 nan 0.000 0.491 192 S N 0.339 116.260 115.700 0.369 0.000 2.569 192 S HA 0.440 4.908 4.470 -0.003 0.000 0.280 192 S C -2.022 172.776 174.600 0.329 0.000 1.111 192 S CA -0.600 57.772 58.200 0.285 0.000 0.887 192 S CB 0.717 64.029 63.200 0.186 0.000 1.095 192 S HN 0.495 nan 8.310 nan 0.000 0.476 193 Y N 1.911 122.324 120.300 0.188 0.000 2.334 193 Y HA 0.714 5.263 4.550 -0.003 0.000 0.328 193 Y C 0.338 176.336 175.900 0.163 0.000 1.130 193 Y CA 0.637 58.850 58.100 0.188 0.000 1.163 193 Y CB 1.137 39.703 38.460 0.177 0.000 1.207 193 Y HN 0.846 nan 8.280 nan 0.000 0.471 194 G N 1.855 110.363 108.800 -0.486 0.000 2.428 194 G HA2 0.476 4.434 3.960 -0.003 0.000 0.304 194 G HA3 0.476 4.434 3.960 -0.003 0.000 0.304 194 G C -1.184 173.530 174.900 -0.309 0.000 1.303 194 G CA -0.294 44.628 45.100 -0.297 0.000 0.825 194 G HN 1.059 nan 8.290 nan 0.000 0.484 195 G N -1.487 107.242 108.800 -0.118 0.000 3.252 195 G HA2 0.565 4.523 3.960 -0.003 0.000 0.181 195 G HA3 0.565 4.523 3.960 -0.003 0.000 0.181 195 G C 0.811 175.744 174.900 0.056 0.000 1.187 195 G CA 0.286 45.386 45.100 -0.001 0.000 0.886 195 G HN 1.235 nan 8.290 nan 0.000 0.615 196 F N 0.581 120.493 119.950 -0.063 0.000 2.641 196 F HA 0.101 4.626 4.527 -0.003 0.000 0.298 196 F C 2.139 177.913 175.800 -0.043 0.000 1.146 196 F CA 1.393 59.364 58.000 -0.048 0.000 1.464 196 F CB 0.197 39.176 39.000 -0.034 0.000 1.101 196 F HN 0.330 nan 8.300 nan 0.000 0.585 197 E N 1.903 121.715 120.200 -0.646 0.000 2.482 197 E HA -0.003 4.345 4.350 -0.003 0.000 0.196 197 E C 0.267 176.684 176.600 -0.305 0.000 1.047 197 E CA 0.245 56.269 56.400 -0.626 0.000 0.869 197 E CB -0.359 29.049 29.700 -0.487 0.000 0.836 197 E HN 0.527 nan 8.360 nan 0.000 0.520 198 L N 2.941 124.044 121.223 -0.201 0.000 2.334 198 L HA 0.162 4.500 4.340 -0.003 0.000 0.275 198 L C 0.619 177.427 176.870 -0.103 0.000 1.036 198 L CA -1.208 53.557 54.840 -0.125 0.000 0.807 198 L CB 1.553 43.559 42.059 -0.087 0.000 1.231 198 L HN 0.009 nan 8.230 nan 0.000 0.438 199 Q N 1.051 120.798 119.800 -0.087 0.000 2.369 199 Q HA -0.036 4.302 4.340 -0.003 0.000 0.295 199 Q C -0.044 175.900 176.000 -0.093 0.000 1.075 199 Q CA 0.060 55.816 55.803 -0.079 0.000 0.941 199 Q CB 0.031 28.729 28.738 -0.066 0.000 1.260 199 Q HN 0.595 nan 8.270 nan 0.000 0.417 200 T N 2.728 117.225 114.554 -0.095 0.000 2.888 200 T HA 0.151 4.500 4.350 -0.003 0.000 0.301 200 T C -1.497 173.089 174.700 -0.190 0.000 1.001 200 T CA -1.068 60.948 62.100 -0.141 0.000 1.147 200 T CB 0.336 69.135 68.868 -0.116 0.000 0.931 200 T HN 0.586 nan 8.240 nan 0.000 0.541 201 P HA 0.215 nan 4.420 nan 0.000 0.245 201 P C 0.876 177.945 177.300 -0.385 0.000 1.203 201 P CA -0.090 62.803 63.100 -0.344 0.000 0.792 201 P CB -0.029 31.372 31.700 -0.499 0.000 0.997 202 G N 1.957 110.497 108.800 -0.434 0.000 2.667 202 G HA2 0.173 4.131 3.960 -0.003 0.000 0.250 202 G HA3 0.173 4.131 3.960 -0.003 0.000 0.250 202 G C -1.450 173.352 174.900 -0.162 0.000 1.212 202 G CA -0.633 44.278 45.100 -0.314 0.000 0.874 202 G HN 0.018 nan 8.290 nan 0.000 0.561 203 P HA -0.005 nan 4.420 nan 0.000 0.205 203 P C 1.511 178.778 177.300 -0.055 0.000 1.181 203 P CA 1.771 64.834 63.100 -0.063 0.000 0.933 203 P CB -0.068 31.605 31.700 -0.044 0.000 0.775 204 G N -1.324 107.447 108.800 -0.048 0.000 3.365 204 G HA2 0.149 4.107 3.960 -0.003 0.000 0.185 204 G HA3 0.149 4.107 3.960 -0.003 0.000 0.185 204 G C -0.093 174.784 174.900 -0.037 0.000 1.565 204 G CA -0.231 44.847 45.100 -0.036 0.000 0.984 204 G HN 0.439 nan 8.290 nan 0.000 0.604 205 N N -0.602 118.083 118.700 -0.023 0.000 2.285 205 N HA 0.382 5.120 4.740 -0.003 0.000 0.262 205 N C 0.764 176.265 175.510 -0.015 0.000 1.299 205 N CA 0.048 53.088 53.050 -0.015 0.000 0.930 205 N CB 0.142 38.627 38.487 -0.004 0.000 1.157 205 N HN 1.176 nan 8.380 nan 0.000 0.532 206 G N -0.460 108.341 108.800 0.002 0.000 2.749 206 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.242 206 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.242 206 G C -1.015 173.884 174.900 -0.000 0.000 1.364 206 G CA 0.360 45.469 45.100 0.015 0.000 0.888 206 G HN 0.950 nan 8.290 nan 0.000 0.566 207 D N -1.144 119.266 120.400 0.017 0.000 2.654 207 D HA 0.699 5.338 4.640 -0.003 0.000 0.255 207 D C -0.160 176.121 176.300 -0.031 0.000 1.101 207 D CA -0.326 53.672 54.000 -0.005 0.000 1.116 207 D CB 1.269 42.101 40.800 0.053 0.000 1.348 207 D HN 0.437 nan 8.370 nan 0.000 0.609 208 Q N -0.211 119.551 119.800 -0.064 0.000 2.416 208 Q HA 0.349 4.687 4.340 -0.003 0.000 0.281 208 Q C -1.279 174.752 176.000 0.053 0.000 1.067 208 Q CA -0.794 54.950 55.803 -0.099 0.000 0.809 208 Q CB 2.368 30.898 28.738 -0.346 0.000 1.418 208 Q HN 0.598 nan 8.270 nan 0.000 0.411 209 Y N -2.137 118.215 120.300 0.087 0.000 2.512 209 Y HA 0.653 5.202 4.550 -0.003 0.000 0.348 209 Y C 0.278 176.278 175.900 0.167 0.000 0.990 209 Y CA -0.914 57.237 58.100 0.085 0.000 1.033 209 Y CB 1.558 40.004 38.460 -0.023 0.000 1.259 209 Y HN 0.533 nan 8.280 nan 0.000 0.461 210 S N 1.573 117.430 115.700 0.263 0.000 2.666 210 S HA 0.498 4.966 4.470 -0.003 0.000 0.239 210 S C -0.252 174.424 174.600 0.128 0.000 1.031 210 S CA -0.232 58.021 58.200 0.088 0.000 1.015 210 S CB -0.049 63.136 63.200 -0.026 0.000 0.981 210 S HN 0.697 nan 8.310 nan 0.000 0.547 211 M N 1.246 120.989 119.600 0.238 0.000 2.470 211 M HA 0.520 4.999 4.480 -0.003 0.000 0.285 211 M C -1.899 174.497 176.300 0.159 0.000 1.213 211 M CA -0.562 54.844 55.300 0.177 0.000 0.901 211 M CB 2.857 35.565 32.600 0.180 0.000 1.718 211 M HN -0.119 nan 8.290 nan 0.000 0.469 212 V N 3.534 123.512 119.914 0.107 0.000 2.443 212 V HA 0.422 4.540 4.120 -0.003 0.000 0.293 212 V C -0.239 175.900 176.094 0.075 0.000 1.021 212 V CA -0.757 61.580 62.300 0.061 0.000 0.848 212 V CB 1.749 33.610 31.823 0.063 0.000 0.998 212 V HN 0.700 nan 8.190 nan 0.000 0.424 213 L N 5.671 126.949 121.223 0.091 0.000 2.490 213 L HA 0.200 4.538 4.340 -0.003 0.000 0.274 213 L C 1.802 178.723 176.870 0.085 0.000 1.201 213 L CA 0.131 55.029 54.840 0.096 0.000 0.869 213 L CB 0.466 42.599 42.059 0.124 0.000 1.123 213 L HN 0.767 nan 8.230 nan 0.000 0.484 214 I N -0.432 120.171 120.570 0.055 0.000 2.830 214 I HA -0.012 4.156 4.170 -0.003 0.000 0.263 214 I C 1.881 178.062 176.117 0.106 0.000 1.230 214 I CA 1.138 62.494 61.300 0.094 0.000 1.480 214 I CB -0.459 37.551 38.000 0.017 0.000 1.095 214 I HN 0.738 nan 8.210 nan 0.000 0.455 215 G N 1.448 110.292 108.800 0.073 0.000 2.653 215 G HA2 0.220 4.178 3.960 -0.003 0.000 0.212 215 G HA3 0.220 4.178 3.960 -0.003 0.000 0.212 215 G C 0.713 175.650 174.900 0.061 0.000 1.138 215 G CA 0.516 45.648 45.100 0.054 0.000 0.782 215 G HN 0.695 nan 8.290 nan 0.000 0.535 216 A N -0.102 122.776 122.820 0.098 0.000 3.208 216 A HA 0.606 4.924 4.320 -0.003 0.000 0.252 216 A C -0.058 177.625 177.584 0.167 0.000 1.225 216 A CA 0.308 52.441 52.037 0.160 0.000 0.980 216 A CB -0.127 19.036 19.000 0.271 0.000 1.414 216 A HN 1.033 nan 8.150 nan 0.000 0.721 217 S N -0.694 115.008 115.700 0.004 0.000 2.643 217 S HA 0.899 5.367 4.470 -0.003 0.000 0.270 217 S C -1.152 173.312 174.600 -0.227 0.000 1.166 217 S CA -0.723 57.461 58.200 -0.027 0.000 0.815 217 S CB 1.199 64.481 63.200 0.136 0.000 1.139 217 S HN 0.520 nan 8.310 nan 0.000 0.472 218 F N 1.738 121.677 119.950 -0.019 0.000 2.495 218 F HA 0.834 5.359 4.527 -0.003 0.000 0.327 218 F C -0.415 175.427 175.800 0.069 0.000 1.103 218 F CA -0.581 57.312 58.000 -0.178 0.000 0.949 218 F CB 1.925 40.815 39.000 -0.182 0.000 1.142 218 F HN 0.767 nan 8.300 nan 0.000 0.457 219 F N 0.559 120.544 119.950 0.059 0.000 2.693 219 F HA 0.410 4.936 4.527 -0.003 0.000 0.309 219 F C -1.144 174.841 175.800 0.307 0.000 1.129 219 F CA -1.469 56.727 58.000 0.326 0.000 0.948 219 F CB 0.816 39.979 39.000 0.272 0.000 1.315 219 F HN 0.300 nan 8.300 nan 0.000 0.447 220 N N 1.402 120.660 118.700 0.930 0.000 2.447 220 N HA 0.010 4.749 4.740 -0.003 0.000 0.263 220 N C 1.181 176.936 175.510 0.409 0.000 1.226 220 N CA 0.962 54.358 53.050 0.576 0.000 0.906 220 N CB 1.527 40.189 38.487 0.292 0.000 1.060 220 N HN 0.876 nan 8.380 nan 0.000 0.468 221 S N 3.569 119.378 115.700 0.181 0.000 2.442 221 S HA -0.218 4.250 4.470 -0.003 0.000 0.236 221 S C 1.568 176.260 174.600 0.153 0.000 1.007 221 S CA 1.177 59.466 58.200 0.148 0.000 0.965 221 S CB -0.180 63.054 63.200 0.057 0.000 0.773 221 S HN 0.800 nan 8.310 nan 0.000 0.504 222 K N -0.001 120.428 120.400 0.047 0.000 2.209 222 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 222 K C 1.378 177.974 176.600 -0.006 0.000 1.048 222 K CA 1.319 57.581 56.287 -0.042 0.000 0.940 222 K CB -0.640 31.751 32.500 -0.182 0.000 0.729 222 K HN 0.369 nan 8.250 nan 0.000 0.451 223 Y N 1.566 121.969 120.300 0.173 0.000 2.497 223 Y HA 0.028 4.576 4.550 -0.003 0.000 0.292 223 Y C 1.882 177.887 175.900 0.174 0.000 1.137 223 Y CA 0.342 58.519 58.100 0.130 0.000 1.285 223 Y CB -0.195 38.320 38.460 0.091 0.000 0.991 223 Y HN -0.021 nan 8.280 nan 0.000 0.556 224 L N -0.559 120.880 121.223 0.360 0.000 2.109 224 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 224 L C 2.662 179.682 176.870 0.251 0.000 1.086 224 L CA 1.453 56.470 54.840 0.294 0.000 0.760 224 L CB -0.902 41.303 42.059 0.243 0.000 0.910 224 L HN 0.288 nan 8.230 nan 0.000 0.437 225 E N 0.449 120.758 120.200 0.183 0.000 2.072 225 E HA -0.210 4.138 4.350 -0.003 0.000 0.190 225 E C 2.031 178.724 176.600 0.155 0.000 0.982 225 E CA 1.296 57.775 56.400 0.131 0.000 0.803 225 E CB -0.795 28.956 29.700 0.085 0.000 0.755 225 E HN 0.304 nan 8.360 nan 0.000 0.453 226 L N -0.562 120.773 121.223 0.186 0.000 2.131 226 L HA 0.026 4.364 4.340 -0.003 0.000 0.210 226 L C 2.319 179.326 176.870 0.227 0.000 1.092 226 L CA 1.919 56.877 54.840 0.196 0.000 0.759 226 L CB -0.542 41.659 42.059 0.237 0.000 0.903 226 L HN 0.469 nan 8.230 nan 0.000 0.435 227 F N -0.478 119.558 119.950 0.143 0.000 2.234 227 F HA -0.180 4.346 4.527 -0.003 0.000 0.299 227 F C 2.306 178.246 175.800 0.232 0.000 1.087 227 F CA 1.276 59.369 58.000 0.155 0.000 1.340 227 F CB -0.180 38.882 39.000 0.103 0.000 1.031 227 F HN 0.160 nan 8.300 nan 0.000 0.500 228 Q N 0.718 120.577 119.800 0.098 0.000 2.224 228 Q HA -0.132 4.206 4.340 -0.003 0.000 0.203 228 Q C 1.730 177.761 176.000 0.052 0.000 0.970 228 Q CA 1.275 57.093 55.803 0.025 0.000 0.865 228 Q CB -0.426 28.342 28.738 0.051 0.000 0.922 228 Q HN 0.488 nan 8.270 nan 0.000 0.445 229 K N 0.305 120.719 120.400 0.024 0.000 2.444 229 K HA 0.047 4.365 4.320 -0.003 0.000 0.193 229 K C 0.382 176.939 176.600 -0.071 0.000 1.024 229 K CA -0.072 56.213 56.287 -0.003 0.000 1.077 229 K CB 0.400 32.922 32.500 0.036 0.000 0.833 229 K HN 0.111 nan 8.250 nan 0.000 0.517 230 Q N 0.941 120.638 119.800 -0.171 0.000 2.417 230 Q HA 0.162 4.500 4.340 -0.003 0.000 0.241 230 Q C -2.338 173.409 176.000 -0.422 0.000 1.008 230 Q CA -2.172 53.487 55.803 -0.239 0.000 0.901 230 Q CB -0.188 28.388 28.738 -0.271 0.000 1.259 230 Q HN -0.041 nan 8.270 nan 0.000 0.489 231 P HA -0.058 nan 4.420 nan 0.000 0.264 231 P C -0.037 176.985 177.300 -0.464 0.000 1.183 231 P CA 0.431 63.334 63.100 -0.327 0.000 0.763 231 P CB 0.495 32.013 31.700 -0.304 0.000 0.807 232 A N 4.241 126.852 122.820 -0.348 0.000 1.986 232 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 232 A C 2.138 179.576 177.584 -0.242 0.000 1.171 232 A CA 2.181 54.039 52.037 -0.298 0.000 0.640 232 A CB -1.507 17.404 19.000 -0.148 0.000 0.811 232 A HN 0.577 nan 8.150 nan 0.000 0.451 233 A N -0.602 122.078 122.820 -0.233 0.000 1.978 233 A HA -0.021 4.297 4.320 -0.003 0.000 0.220 233 A C 2.213 179.674 177.584 -0.205 0.000 1.170 233 A CA 1.861 53.781 52.037 -0.195 0.000 0.636 233 A CB -0.823 18.049 19.000 -0.214 0.000 0.810 233 A HN 0.422 nan 8.150 nan 0.000 0.448 234 V N -0.487 119.255 119.914 -0.286 0.000 2.270 234 V HA -0.289 3.829 4.120 -0.003 0.000 0.245 234 V C 2.252 178.324 176.094 -0.037 0.000 1.043 234 V CA 2.248 64.420 62.300 -0.212 0.000 1.014 234 V CB -1.263 30.406 31.823 -0.256 0.000 0.645 234 V HN 0.759 nan 8.190 nan 0.000 0.447 235 H N 0.011 118.998 119.070 -0.138 0.000 2.387 235 H HA -0.088 4.467 4.556 -0.003 0.000 0.299 235 H C 2.342 177.647 175.328 -0.039 0.000 1.090 235 H CA 0.987 56.988 56.048 -0.078 0.000 1.332 235 H CB -0.073 29.612 29.762 -0.128 0.000 1.386 235 H HN 0.475 nan 8.280 nan 0.000 0.516 236 A N 1.345 124.198 122.820 0.054 0.000 1.858 236 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 236 A C 2.303 179.898 177.584 0.018 0.000 1.190 236 A CA 1.451 53.499 52.037 0.019 0.000 0.617 236 A CB -0.760 18.227 19.000 -0.020 0.000 0.827 236 A HN 0.323 nan 8.150 nan 0.000 0.443 237 L N 0.096 121.315 121.223 -0.007 0.000 2.043 237 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 237 L C 2.228 179.114 176.870 0.027 0.000 1.075 237 L CA 1.907 56.745 54.840 -0.003 0.000 0.752 237 L CB -0.421 41.591 42.059 -0.079 0.000 0.891 237 L HN 0.465 nan 8.230 nan 0.000 0.432 238 I N -0.640 119.957 120.570 0.044 0.000 2.315 238 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 238 I C 1.960 178.098 176.117 0.035 0.000 1.117 238 I CA 1.251 62.582 61.300 0.052 0.000 1.404 238 I CB -0.563 37.508 38.000 0.117 0.000 1.071 238 I HN 0.299 nan 8.210 nan 0.000 0.419 239 D N 0.629 121.052 120.400 0.039 0.000 2.144 239 D HA -0.135 4.503 4.640 -0.003 0.000 0.200 239 D C 2.099 178.404 176.300 0.008 0.000 0.978 239 D CA 0.925 54.935 54.000 0.016 0.000 0.833 239 D CB -0.124 40.687 40.800 0.018 0.000 0.961 239 D HN 0.342 nan 8.370 nan 0.000 0.470 240 E N 0.399 120.611 120.200 0.021 0.000 2.023 240 E HA -0.141 4.208 4.350 -0.003 0.000 0.196 240 E C 2.286 178.894 176.600 0.013 0.000 1.003 240 E CA 1.669 58.082 56.400 0.022 0.000 0.809 240 E CB -0.663 29.068 29.700 0.052 0.000 0.755 240 E HN 0.425 nan 8.360 nan 0.000 0.449 241 T N -2.286 112.286 114.554 0.029 0.000 3.054 241 T HA -0.022 4.326 4.350 -0.003 0.000 0.259 241 T C 1.020 175.715 174.700 -0.008 0.000 1.092 241 T CA 0.749 62.857 62.100 0.013 0.000 1.121 241 T CB 0.114 69.007 68.868 0.041 0.000 0.912 241 T HN 0.010 nan 8.240 nan 0.000 0.489 242 Q N 1.097 120.891 119.800 -0.010 0.000 2.468 242 Q HA -0.161 4.177 4.340 -0.003 0.000 0.289 242 Q C -0.415 175.571 176.000 -0.023 0.000 1.299 242 Q CA 0.834 56.621 55.803 -0.027 0.000 0.838 242 Q CB -1.900 26.810 28.738 -0.046 0.000 1.195 242 Q HN 0.740 nan 8.270 nan 0.000 0.456 243 N N -1.930 116.757 118.700 -0.022 0.000 3.277 243 N HA 0.412 5.150 4.740 -0.003 0.000 0.278 243 N C -0.341 175.132 175.510 -0.060 0.000 1.544 243 N CA 0.126 53.151 53.050 -0.041 0.000 0.869 243 N CB 0.577 39.021 38.487 -0.071 0.000 1.584 243 N HN 0.336 nan 8.380 nan 0.000 0.564 244 c N 0.152 118.687 118.600 -0.108 0.000 4.400 244 c HA -0.148 4.420 4.570 -0.003 0.000 0.275 244 c C 1.561 175.612 174.090 -0.065 0.000 1.391 244 c CA 0.773 57.036 56.329 -0.109 0.000 1.816 244 c CB -2.457 39.988 42.510 -0.108 0.000 1.404 244 c HN 0.867 nan 8.230 nan 0.000 0.754 245 D N 2.158 122.522 120.400 -0.060 0.000 2.144 245 D HA -0.154 4.484 4.640 -0.003 0.000 0.199 245 D C 1.335 177.564 176.300 -0.119 0.000 0.984 245 D CA 2.038 55.986 54.000 -0.087 0.000 0.834 245 D CB -0.599 40.124 40.800 -0.129 0.000 0.955 245 D HN 0.686 nan 8.370 nan 0.000 0.465 246 D N 1.480 121.829 120.400 -0.086 0.000 2.144 246 D HA -0.163 4.475 4.640 -0.003 0.000 0.199 246 D C 2.371 178.660 176.300 -0.019 0.000 0.984 246 D CA 0.564 54.524 54.000 -0.066 0.000 0.834 246 D CB -0.869 39.923 40.800 -0.012 0.000 0.955 246 D HN 0.367 nan 8.370 nan 0.000 0.465 247 I N 0.807 121.379 120.570 0.003 0.000 2.315 247 I HA -0.167 4.001 4.170 -0.003 0.000 0.248 247 I C 2.602 178.779 176.117 0.101 0.000 1.117 247 I CA 1.011 62.358 61.300 0.078 0.000 1.404 247 I CB -0.326 37.686 38.000 0.020 0.000 1.071 247 I HN 0.050 nan 8.210 nan 0.000 0.419 248 A N 0.780 123.613 122.820 0.022 0.000 1.902 248 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 248 A C 2.356 180.025 177.584 0.142 0.000 1.181 248 A CA 1.338 53.431 52.037 0.093 0.000 0.623 248 A CB -0.400 18.713 19.000 0.190 0.000 0.818 248 A HN 0.239 nan 8.150 nan 0.000 0.443 249 M N 0.299 119.897 119.600 -0.004 0.000 2.117 249 M HA -0.127 4.351 4.480 -0.003 0.000 0.262 249 M C 1.797 178.022 176.300 -0.126 0.000 1.065 249 M CA 1.212 56.432 55.300 -0.133 0.000 1.114 249 M CB -1.628 30.766 32.600 -0.344 0.000 1.361 249 M HN 0.481 nan 8.290 nan 0.000 0.408 250 N N -0.395 118.279 118.700 -0.042 0.000 2.166 250 N HA -0.137 4.601 4.740 -0.003 0.000 0.186 250 N C 1.731 177.220 175.510 -0.035 0.000 1.019 250 N CA 1.210 54.234 53.050 -0.043 0.000 0.856 250 N CB -0.178 38.327 38.487 0.030 0.000 0.993 250 N HN 0.188 nan 8.380 nan 0.000 0.426 251 F N 1.468 121.332 119.950 -0.144 0.000 2.102 251 F HA -0.135 4.391 4.527 -0.003 0.000 0.298 251 F C 2.318 177.948 175.800 -0.284 0.000 1.105 251 F CA 0.613 58.484 58.000 -0.214 0.000 1.239 251 F CB -0.782 38.130 39.000 -0.146 0.000 0.991 251 F HN -0.024 nan 8.300 nan 0.000 0.474 252 L N -0.128 121.097 121.223 0.003 0.000 1.990 252 L HA -0.208 4.130 4.340 -0.003 0.000 0.213 252 L C 2.233 179.038 176.870 -0.109 0.000 1.072 252 L CA 1.730 56.543 54.840 -0.045 0.000 0.755 252 L CB -1.065 41.031 42.059 0.062 0.000 0.889 252 L HN -0.009 nan 8.230 nan 0.000 0.432 253 V N -0.929 118.828 119.914 -0.262 0.000 2.295 253 V HA -0.310 3.808 4.120 -0.003 0.000 0.246 253 V C 2.640 178.662 176.094 -0.121 0.000 1.049 253 V CA 2.299 64.376 62.300 -0.371 0.000 1.024 253 V CB -1.072 30.403 31.823 -0.580 0.000 0.648 253 V HN 0.694 nan 8.190 nan 0.000 0.447 254 T N -0.703 113.758 114.554 -0.153 0.000 2.867 254 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 254 T C 2.033 176.659 174.700 -0.124 0.000 1.057 254 T CA 1.384 63.401 62.100 -0.139 0.000 1.136 254 T CB -0.170 68.562 68.868 -0.227 0.000 0.874 254 T HN 0.452 nan 8.240 nan 0.000 0.466 255 R N -0.430 119.980 120.500 -0.151 0.000 2.115 255 R HA -0.031 4.307 4.340 -0.003 0.000 0.230 255 R C 2.501 178.781 176.300 -0.034 0.000 1.111 255 R CA 1.245 57.261 56.100 -0.141 0.000 0.976 255 R CB -0.378 29.783 30.300 -0.232 0.000 0.870 255 R HN 0.506 nan 8.270 nan 0.000 0.445 256 H N 0.463 119.507 119.070 -0.044 0.000 2.403 256 H HA -0.025 4.529 4.556 -0.003 0.000 0.298 256 H C 1.660 177.017 175.328 0.048 0.000 1.059 256 H CA 1.926 57.998 56.048 0.041 0.000 1.363 256 H CB 0.385 30.243 29.762 0.160 0.000 1.410 256 H HN 0.250 nan 8.280 nan 0.000 0.528 257 T N -3.537 111.136 114.554 0.199 0.000 3.037 257 T HA 0.214 4.563 4.350 -0.003 0.000 0.252 257 T C 1.687 176.401 174.700 0.023 0.000 1.073 257 T CA 0.925 63.110 62.100 0.143 0.000 1.091 257 T CB 0.009 68.991 68.868 0.189 0.000 0.935 257 T HN 0.472 nan 8.240 nan 0.000 0.488 258 G N 1.565 110.354 108.800 -0.017 0.000 2.184 258 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.264 258 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.264 258 G C -0.021 174.855 174.900 -0.041 0.000 0.975 258 G CA 0.559 45.632 45.100 -0.045 0.000 0.642 258 G HN 0.731 nan 8.290 nan 0.000 0.536 259 K N 0.025 120.410 120.400 -0.025 0.000 2.313 259 K HA 0.587 4.905 4.320 -0.003 0.000 0.235 259 K C -2.839 173.729 176.600 -0.054 0.000 1.035 259 K CA -2.449 53.821 56.287 -0.028 0.000 0.868 259 K CB 1.382 33.886 32.500 0.005 0.000 1.232 259 K HN -0.100 nan 8.250 nan 0.000 0.459 260 P HA -0.079 nan 4.420 nan 0.000 0.266 260 P C 0.354 177.630 177.300 -0.040 0.000 1.195 260 P CA 0.248 63.304 63.100 -0.073 0.000 0.768 260 P CB 0.655 32.309 31.700 -0.075 0.000 0.838 261 S N 1.809 117.476 115.700 -0.056 0.000 2.383 261 S HA -0.022 4.446 4.470 -0.003 0.000 0.229 261 S C 1.063 175.674 174.600 0.017 0.000 1.030 261 S CA 1.011 59.181 58.200 -0.051 0.000 1.002 261 S CB -0.847 62.300 63.200 -0.089 0.000 0.829 261 S HN 0.603 nan 8.310 nan 0.000 0.467 262 G N -0.206 108.647 108.800 0.088 0.000 2.730 262 G HA2 0.715 4.673 3.960 -0.003 0.000 0.289 262 G HA3 0.715 4.673 3.960 -0.003 0.000 0.289 262 G C -1.487 173.540 174.900 0.212 0.000 1.341 262 G CA -1.088 44.096 45.100 0.140 0.000 0.932 262 G HN 0.299 nan 8.290 nan 0.000 0.481 263 I N 0.553 121.210 120.570 0.145 0.000 2.447 263 I HA 0.269 4.437 4.170 -0.003 0.000 0.287 263 I C -1.180 174.991 176.117 0.089 0.000 1.023 263 I CA -0.631 60.743 61.300 0.124 0.000 1.083 263 I CB 2.223 40.157 38.000 -0.111 0.000 1.245 263 I HN 0.391 nan 8.210 nan 0.000 0.434 264 F N 8.217 128.083 119.950 -0.140 0.000 2.445 264 F HA 0.427 4.952 4.527 -0.003 0.000 0.359 264 F C -0.524 175.221 175.800 -0.091 0.000 1.101 264 F CA -0.432 57.392 58.000 -0.295 0.000 1.177 264 F CB 0.825 39.421 39.000 -0.673 0.000 1.110 264 F HN 0.057 nan 8.300 nan 0.000 0.522 265 V N 7.510 127.159 119.914 -0.441 0.000 2.357 265 V HA 0.215 4.333 4.120 -0.003 0.000 0.284 265 V C -0.071 175.696 176.094 -0.545 0.000 1.018 265 V CA -1.169 60.897 62.300 -0.392 0.000 0.841 265 V CB 1.380 33.108 31.823 -0.158 0.000 0.991 265 V HN 0.693 nan 8.190 nan 0.000 0.437 266 K N 7.946 127.949 120.400 -0.661 0.000 2.412 266 K HA 0.245 4.564 4.320 -0.003 0.000 0.284 266 K C -2.232 174.439 176.600 0.118 0.000 1.046 266 K CA -1.165 54.893 56.287 -0.383 0.000 0.999 266 K CB 0.843 33.192 32.500 -0.251 0.000 0.941 266 K HN 0.410 nan 8.250 nan 0.000 0.474 267 P HA 0.057 nan 4.420 nan 0.000 0.279 267 P C -0.005 177.334 177.300 0.065 0.000 1.239 267 P CA -0.301 62.890 63.100 0.150 0.000 0.789 267 P CB 1.009 32.694 31.700 -0.025 0.000 0.933 268 I N 1.519 122.121 120.570 0.052 0.000 2.867 268 I HA 0.101 4.269 4.170 -0.003 0.000 0.265 268 I C 0.748 176.860 176.117 -0.008 0.000 1.162 268 I CA 1.078 62.389 61.300 0.018 0.000 1.471 268 I CB -0.505 37.520 38.000 0.042 0.000 1.123 268 I HN 0.383 nan 8.210 nan 0.000 0.440 269 N N 0.891 119.580 118.700 -0.020 0.000 2.732 269 N HA 0.282 5.020 4.740 -0.003 0.000 0.247 269 N C -1.307 174.147 175.510 -0.094 0.000 1.305 269 N CA -0.130 52.896 53.050 -0.041 0.000 0.762 269 N CB 0.699 39.180 38.487 -0.010 0.000 1.361 269 N HN -0.012 nan 8.380 nan 0.000 0.545 270 M N 3.123 122.663 119.600 -0.100 0.000 2.259 270 M HA 0.619 5.097 4.480 -0.003 0.000 0.304 270 M C -1.733 174.531 176.300 -0.061 0.000 1.019 270 M CA -0.586 54.643 55.300 -0.118 0.000 0.922 270 M CB 1.571 34.072 32.600 -0.164 0.000 1.600 270 M HN 0.003 nan 8.290 nan 0.000 0.433 271 V N 4.059 123.937 119.914 -0.059 0.000 2.789 271 V HA 0.495 4.613 4.120 -0.003 0.000 0.311 271 V C -0.598 175.487 176.094 -0.016 0.000 1.073 271 V CA -0.955 61.324 62.300 -0.035 0.000 0.921 271 V CB 2.164 33.957 31.823 -0.049 0.000 1.009 271 V HN 0.879 nan 8.190 nan 0.000 0.426 272 N N 3.338 122.039 118.700 0.002 0.000 2.426 272 N HA 0.405 5.144 4.740 -0.003 0.000 0.275 272 N C -0.194 175.321 175.510 0.007 0.000 1.019 272 N CA -0.354 52.705 53.050 0.014 0.000 0.941 272 N CB 1.718 40.220 38.487 0.025 0.000 1.123 272 N HN 0.686 nan 8.380 nan 0.000 0.486 273 L N 1.727 122.956 121.223 0.010 0.000 2.818 273 L HA 0.211 4.549 4.340 -0.003 0.000 0.243 273 L C 1.398 178.274 176.870 0.010 0.000 1.185 273 L CA -0.238 54.606 54.840 0.007 0.000 0.988 273 L CB -0.529 41.534 42.059 0.007 0.000 1.292 273 L HN 0.594 nan 8.230 nan 0.000 0.519 287 A N 0.485 123.362 122.820 0.096 0.000 2.119 287 A HA 0.334 4.652 4.320 -0.003 0.000 0.216 287 A C 2.079 179.763 177.584 0.167 0.000 1.152 287 A CA 1.837 53.970 52.037 0.161 0.000 0.708 287 A CB -0.199 18.878 19.000 0.128 0.000 0.805 287 A HN 1.720 nan 8.150 nan 0.000 0.460 288 E N -0.507 119.751 120.200 0.097 0.000 2.338 288 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 288 E C 1.580 178.211 176.600 0.052 0.000 1.007 288 E CA 1.440 57.876 56.400 0.060 0.000 0.849 288 E CB -1.095 28.611 29.700 0.011 0.000 0.774 288 E HN 0.919 nan 8.360 nan 0.000 0.506 289 H N -0.461 118.579 119.070 -0.051 0.000 2.265 289 H HA -0.135 4.419 4.556 -0.003 0.000 0.293 289 H C 1.721 176.936 175.328 -0.189 0.000 1.089 289 H CA 2.681 58.622 56.048 -0.178 0.000 1.244 289 H CB -0.449 29.116 29.762 -0.328 0.000 1.355 289 H HN 0.422 nan 8.280 nan 0.000 0.485 290 F N -0.638 119.310 119.950 -0.004 0.000 2.146 290 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 290 F C 2.449 178.238 175.800 -0.019 0.000 1.096 290 F CA 0.689 58.676 58.000 -0.021 0.000 1.275 290 F CB -0.723 38.359 39.000 0.136 0.000 1.008 290 F HN 0.203 nan 8.300 nan 0.000 0.480 291 L N 0.178 121.524 121.223 0.206 0.000 2.083 291 L HA -0.219 4.119 4.340 -0.003 0.000 0.209 291 L C 2.280 179.200 176.870 0.084 0.000 1.083 291 L CA 1.756 56.676 54.840 0.133 0.000 0.752 291 L CB -1.065 41.051 42.059 0.094 0.000 0.899 291 L HN 0.221 nan 8.230 nan 0.000 0.433 292 Q N -1.255 118.551 119.800 0.009 0.000 2.084 292 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 292 Q C 2.271 178.289 176.000 0.031 0.000 0.978 292 Q CA 1.383 57.202 55.803 0.026 0.000 0.844 292 Q CB -0.179 28.528 28.738 -0.052 0.000 0.898 292 Q HN 0.478 nan 8.270 nan 0.000 0.426 293 R N 0.139 120.538 120.500 -0.167 0.000 2.103 293 R HA -0.119 4.219 4.340 -0.003 0.000 0.242 293 R C 2.437 178.713 176.300 -0.039 0.000 1.142 293 R CA 1.538 57.464 56.100 -0.290 0.000 0.960 293 R CB -0.321 29.483 30.300 -0.827 0.000 0.858 293 R HN 0.132 nan 8.270 nan 0.000 0.439 294 S N 0.359 116.130 115.700 0.118 0.000 2.368 294 S HA -0.174 4.294 4.470 -0.003 0.000 0.224 294 S C 1.624 176.329 174.600 0.175 0.000 1.029 294 S CA 1.171 59.499 58.200 0.213 0.000 0.988 294 S CB -0.405 62.934 63.200 0.230 0.000 0.838 294 S HN 0.407 nan 8.310 nan 0.000 0.462 295 Y N 1.761 122.082 120.300 0.035 0.000 2.128 295 Y HA -0.268 4.281 4.550 -0.003 0.000 0.284 295 Y C 2.458 178.351 175.900 -0.012 0.000 1.154 295 Y CA 1.028 59.136 58.100 0.013 0.000 1.149 295 Y CB -0.984 37.469 38.460 -0.010 0.000 0.976 295 Y HN 0.261 nan 8.280 nan 0.000 0.505 296 c N 0.511 119.010 118.600 -0.168 0.000 2.425 296 c HA -0.163 4.405 4.570 -0.003 0.000 0.277 296 c C 2.810 176.740 174.090 -0.267 0.000 1.280 296 c CA 1.203 57.353 56.329 -0.299 0.000 1.744 296 c CB -1.455 40.949 42.510 -0.176 0.000 1.989 296 c HN 0.646 nan 8.230 nan 0.000 0.491 297 I N 1.464 121.977 120.570 -0.095 0.000 2.226 297 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 297 I C 2.210 178.332 176.117 0.009 0.000 1.100 297 I CA 1.396 62.694 61.300 -0.003 0.000 1.374 297 I CB -0.581 37.535 38.000 0.192 0.000 1.057 297 I HN 0.468 nan 8.210 nan 0.000 0.413 298 N N 0.722 119.434 118.700 0.020 0.000 2.171 298 N HA -0.123 4.615 4.740 -0.003 0.000 0.184 298 N C 1.843 177.294 175.510 -0.099 0.000 1.021 298 N CA 0.920 53.999 53.050 0.049 0.000 0.854 298 N CB -0.177 38.345 38.487 0.059 0.000 0.994 298 N HN 0.240 nan 8.380 nan 0.000 0.426 299 K N 1.466 121.689 120.400 -0.296 0.000 2.057 299 K HA 0.006 4.324 4.320 -0.003 0.000 0.207 299 K C 2.185 178.609 176.600 -0.293 0.000 1.049 299 K CA 0.527 56.601 56.287 -0.356 0.000 0.931 299 K CB -0.486 31.648 32.500 -0.610 0.000 0.714 299 K HN 0.223 nan 8.250 nan 0.000 0.440 300 L N 0.342 121.352 121.223 -0.355 0.000 2.093 300 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 300 L C 2.343 179.124 176.870 -0.149 0.000 1.085 300 L CA 0.531 55.108 54.840 -0.439 0.000 0.755 300 L CB -0.348 41.126 42.059 -0.974 0.000 0.904 300 L HN -0.117 nan 8.230 nan 0.000 0.435 301 V N 0.222 120.139 119.914 0.004 0.000 2.490 301 V HA -0.260 3.859 4.120 -0.003 0.000 0.250 301 V C 2.192 178.349 176.094 0.106 0.000 1.061 301 V CA 1.630 64.048 62.300 0.197 0.000 1.064 301 V CB -0.598 31.361 31.823 0.228 0.000 0.670 301 V HN 0.511 nan 8.190 nan 0.000 0.461 302 N N 0.177 118.880 118.700 0.004 0.000 2.135 302 N HA -0.015 4.723 4.740 -0.003 0.000 0.186 302 N C 1.832 177.299 175.510 -0.072 0.000 1.027 302 N CA 1.451 54.486 53.050 -0.024 0.000 0.849 302 N CB -0.241 38.213 38.487 -0.055 0.000 1.002 302 N HN 0.402 nan 8.380 nan 0.000 0.425 303 I N 0.141 120.605 120.570 -0.176 0.000 2.208 303 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 303 I C 1.257 177.195 176.117 -0.299 0.000 1.097 303 I CA 1.362 62.474 61.300 -0.313 0.000 1.363 303 I CB -0.258 37.417 38.000 -0.542 0.000 1.051 303 I HN 0.097 nan 8.210 nan 0.000 0.413 304 Y N -0.042 120.250 120.300 -0.013 0.000 2.466 304 Y HA 0.052 4.600 4.550 -0.003 0.000 0.272 304 Y C 0.613 176.529 175.900 0.027 0.000 1.169 304 Y CA -0.222 57.894 58.100 0.027 0.000 1.285 304 Y CB -0.533 37.990 38.460 0.105 0.000 1.078 304 Y HN 0.190 nan 8.280 nan 0.000 0.523 305 D N 0.089 120.568 120.400 0.130 0.000 2.689 305 D HA -0.037 4.601 4.640 -0.003 0.000 0.237 305 D C 0.121 176.484 176.300 0.105 0.000 1.148 305 D CA 1.470 55.524 54.000 0.091 0.000 0.656 305 D CB -0.979 39.858 40.800 0.062 0.000 1.050 305 D HN 0.632 nan 8.370 nan 0.000 0.426 306 G N -0.745 108.138 108.800 0.138 0.000 2.347 306 G HA2 0.385 4.343 3.960 -0.003 0.000 0.303 306 G HA3 0.385 4.343 3.960 -0.003 0.000 0.303 306 G C -1.297 173.648 174.900 0.075 0.000 1.481 306 G CA -0.441 44.719 45.100 0.100 0.000 0.914 306 G HN 0.446 nan 8.290 nan 0.000 0.638 307 M N 2.690 122.264 119.600 -0.042 0.000 2.152 307 M HA 0.504 4.982 4.480 -0.003 0.000 0.354 307 M C -1.251 174.815 176.300 -0.390 0.000 1.173 307 M CA -2.889 52.230 55.300 -0.303 0.000 1.110 307 M CB 0.951 33.269 32.600 -0.470 0.000 1.366 307 M HN 0.316 nan 8.290 nan 0.000 0.415 308 P HA 0.053 nan 4.420 nan 0.000 0.235 308 P C -0.094 176.878 177.300 -0.545 0.000 1.177 308 P CA 0.300 63.120 63.100 -0.467 0.000 0.785 308 P CB 0.165 31.596 31.700 -0.449 0.000 0.885 309 L N 1.063 121.807 121.223 -0.798 0.000 2.601 309 L HA -0.003 4.335 4.340 -0.003 0.000 0.277 309 L C 0.757 177.341 176.870 -0.477 0.000 1.219 309 L CA 0.722 55.161 54.840 -0.667 0.000 0.915 309 L CB -0.262 41.302 42.059 -0.825 0.000 1.160 309 L HN -0.053 nan 8.230 nan 0.000 0.494 310 K N 3.448 123.639 120.400 -0.348 0.000 2.221 310 K HA 0.426 4.744 4.320 -0.003 0.000 0.258 310 K C -1.030 175.415 176.600 -0.257 0.000 0.944 310 K CA -0.848 55.275 56.287 -0.273 0.000 0.823 310 K CB 1.642 34.041 32.500 -0.168 0.000 1.113 310 K HN 0.154 nan 8.250 nan 0.000 0.431 311 Y N 0.567 120.808 120.300 -0.098 0.000 2.314 311 Y HA 0.253 4.802 4.550 -0.003 0.000 0.334 311 Y C 0.857 176.592 175.900 -0.275 0.000 1.266 311 Y CA 0.124 58.113 58.100 -0.184 0.000 1.391 311 Y CB 1.464 39.831 38.460 -0.155 0.000 1.306 311 Y HN 0.518 nan 8.280 nan 0.000 0.558 312 S N 0.755 116.286 115.700 -0.282 0.000 2.537 312 S HA 0.336 4.804 4.470 -0.003 0.000 0.271 312 S C -0.925 173.345 174.600 -0.549 0.000 1.148 312 S CA -0.925 57.017 58.200 -0.431 0.000 0.868 312 S CB 0.535 63.410 63.200 -0.543 0.000 1.115 312 S HN 0.744 nan 8.310 nan 0.000 0.461 313 N N 3.095 121.672 118.700 -0.205 0.000 2.291 313 N HA 0.249 4.987 4.740 -0.003 0.000 0.244 313 N C -0.513 175.088 175.510 0.151 0.000 1.216 313 N CA -0.299 52.748 53.050 -0.006 0.000 0.879 313 N CB -0.243 38.245 38.487 0.002 0.000 1.167 313 N HN 0.578 nan 8.380 nan 0.000 0.515 314 I N 1.290 121.959 120.570 0.166 0.000 2.436 314 I HA 0.151 4.319 4.170 -0.003 0.000 0.289 314 I C 0.087 176.413 176.117 0.349 0.000 1.083 314 I CA -0.074 61.349 61.300 0.204 0.000 1.372 314 I CB 0.664 38.727 38.000 0.105 0.000 1.408 314 I HN 0.111 nan 8.210 nan 0.000 0.516 315 M N 8.280 128.027 119.600 0.245 0.000 2.125 315 M HA 0.520 4.998 4.480 -0.003 0.000 0.321 315 M C -1.210 175.118 176.300 0.047 0.000 0.983 315 M CA -0.382 55.026 55.300 0.179 0.000 0.934 315 M CB 1.113 33.854 32.600 0.234 0.000 1.542 315 M HN 0.432 nan 8.290 nan 0.000 0.424 316 I N 3.209 123.758 120.570 -0.035 0.000 2.359 316 I HA 0.409 4.577 4.170 -0.003 0.000 0.294 316 I C -0.166 176.022 176.117 0.118 0.000 0.987 316 I CA -0.321 61.021 61.300 0.070 0.000 1.225 316 I CB 1.965 40.024 38.000 0.099 0.000 1.366 316 I HN 0.672 nan 8.210 nan 0.000 0.466 317 S N 4.152 119.958 115.700 0.177 0.000 2.671 317 S HA 0.347 4.815 4.470 -0.003 0.000 0.299 317 S C -0.765 173.856 174.600 0.035 0.000 1.116 317 S CA -0.635 57.630 58.200 0.108 0.000 0.912 317 S CB 2.131 65.353 63.200 0.037 0.000 1.130 317 S HN 0.589 nan 8.310 nan 0.000 0.501 318 Q N 1.381 120.962 119.800 -0.365 0.000 2.296 318 Q HA 0.323 4.661 4.340 -0.003 0.000 0.257 318 Q C -1.147 174.805 176.000 -0.080 0.000 0.942 318 Q CA -0.469 54.965 55.803 -0.614 0.000 0.939 318 Q CB 0.363 28.449 28.738 -1.087 0.000 1.198 318 Q HN 0.585 nan 8.270 nan 0.000 0.429 319 F N 4.271 124.176 119.950 -0.074 0.000 2.590 319 F HA 0.211 4.737 4.527 -0.003 0.000 0.389 319 F C 1.257 177.043 175.800 -0.022 0.000 1.049 319 F CA 1.789 59.774 58.000 -0.025 0.000 1.199 319 F CB 0.165 39.159 39.000 -0.009 0.000 1.058 319 F HN 0.862 nan 8.300 nan 0.000 0.556 320 G N 4.799 113.267 108.800 -0.553 0.000 2.159 320 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.256 320 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.256 320 G C -0.336 174.543 174.900 -0.035 0.000 0.977 320 G CA 0.146 44.990 45.100 -0.427 0.000 0.652 320 G HN 0.860 nan 8.290 nan 0.000 0.531 321 F N 1.868 121.714 119.950 -0.174 0.000 2.659 321 F HA 0.602 5.127 4.527 -0.003 0.000 0.342 321 F C -2.436 173.297 175.800 -0.112 0.000 1.168 321 F CA -2.633 55.298 58.000 -0.115 0.000 1.003 321 F CB 1.879 40.796 39.000 -0.138 0.000 1.267 321 F HN -0.088 nan 8.300 nan 0.000 0.463 322 P HA -0.008 nan 4.420 nan 0.000 0.271 322 P C -1.113 176.111 177.300 -0.125 0.000 1.233 322 P CA 0.063 62.898 63.100 -0.442 0.000 0.789 322 P CB 0.282 31.775 31.700 -0.345 0.000 0.951 323 Y N 2.174 122.394 120.300 -0.133 0.000 2.895 323 Y HA 0.092 4.641 4.550 -0.003 0.000 0.334 323 Y C 1.211 177.081 175.900 -0.051 0.000 1.261 323 Y CA 0.827 58.886 58.100 -0.068 0.000 1.560 323 Y CB -0.626 37.810 38.460 -0.040 0.000 1.253 323 Y HN 0.699 nan 8.280 nan 0.000 0.582 324 A N 3.840 126.247 122.820 -0.688 0.000 2.847 324 A HA -0.359 3.959 4.320 -0.003 0.000 0.263 324 A C 1.340 178.782 177.584 -0.236 0.000 1.391 324 A CA 1.222 52.978 52.037 -0.467 0.000 0.866 324 A CB -2.558 15.980 19.000 -0.770 0.000 1.057 324 A HN 1.027 nan 8.150 nan 0.000 0.673 325 N N 0.744 119.369 118.700 -0.126 0.000 2.571 325 N HA -0.110 4.628 4.740 -0.003 0.000 0.189 325 N C 1.104 176.588 175.510 -0.043 0.000 1.154 325 N CA 1.277 54.265 53.050 -0.104 0.000 0.907 325 N CB -0.733 37.695 38.487 -0.099 0.000 0.977 325 N HN 0.922 nan 8.380 nan 0.000 0.449 326 H N -2.170 116.789 119.070 -0.185 0.000 2.551 326 H HA 0.258 4.812 4.556 -0.003 0.000 0.266 326 H C 0.718 176.024 175.328 -0.037 0.000 0.964 326 H CA 0.489 56.501 56.048 -0.059 0.000 1.180 326 H CB -0.521 29.229 29.762 -0.020 0.000 1.408 326 H HN 0.333 nan 8.280 nan 0.000 0.563 327 K N 0.000 120.058 120.400 -0.570 0.000 2.780 327 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 327 K CA 0.000 56.041 56.287 -0.410 0.000 0.838 327 K CB 0.000 32.190 32.500 -0.516 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543