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 1on6_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 NLEKEXXXXX 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 0.000 174.676 174.600 0.127 0.000 1.055 62 S CA 0.000 58.255 58.200 0.091 0.000 1.107 62 S CB 0.000 63.238 63.200 0.063 0.000 0.593 63 A N 1.440 124.335 122.820 0.124 0.000 2.093 63 A HA 0.053 4.371 4.320 -0.003 0.000 0.222 63 A C 1.858 179.437 177.584 -0.008 0.000 1.162 63 A CA 1.957 53.972 52.037 -0.037 0.000 0.655 63 A CB -0.799 18.081 19.000 -0.200 0.000 0.805 63 A HN 0.999 nan 8.150 nan 0.000 0.461 64 L N -0.842 120.413 121.223 0.054 0.000 2.072 64 L HA -0.071 4.268 4.340 -0.003 0.000 0.205 64 L C 0.727 177.696 176.870 0.165 0.000 1.079 64 L CA 1.047 55.941 54.840 0.091 0.000 0.752 64 L CB -0.429 41.672 42.059 0.070 0.000 0.906 64 L HN 0.269 nan 8.230 nan 0.000 0.436 65 D N 0.217 120.718 120.400 0.167 0.000 2.706 65 D HA 0.179 4.817 4.640 -0.003 0.000 0.236 65 D C 0.068 176.576 176.300 0.347 0.000 1.231 65 D CA 0.209 54.360 54.000 0.253 0.000 0.828 65 D CB 0.648 41.550 40.800 0.169 0.000 1.015 65 D HN 0.138 nan 8.370 nan 0.000 0.484 66 S N -0.077 115.787 115.700 0.273 0.000 2.732 66 S HA 0.752 5.220 4.470 -0.003 0.000 0.293 66 S C -0.673 173.873 174.600 -0.089 0.000 1.159 66 S CA -0.890 57.290 58.200 -0.034 0.000 0.847 66 S CB 1.699 64.849 63.200 -0.084 0.000 1.169 66 S HN 0.243 nan 8.310 nan 0.000 0.501 67 F N -1.097 118.673 119.950 -0.300 0.000 2.626 67 F HA 0.810 5.335 4.527 -0.003 0.000 0.311 67 F C -0.729 174.957 175.800 -0.189 0.000 1.088 67 F CA -0.796 57.023 58.000 -0.302 0.000 0.949 67 F CB 0.808 39.526 39.000 -0.471 0.000 1.322 67 F HN 0.340 nan 8.300 nan 0.000 0.461 68 T N 3.390 117.979 114.554 0.057 0.000 2.794 68 T HA 0.526 4.874 4.350 -0.003 0.000 0.280 68 T C -0.978 173.713 174.700 -0.015 0.000 0.987 68 T CA -0.405 61.687 62.100 -0.013 0.000 0.993 68 T CB 1.375 70.199 68.868 -0.075 0.000 0.939 68 T HN 0.758 nan 8.240 nan 0.000 0.449 69 L N 4.977 126.174 121.223 -0.044 0.000 2.290 69 L HA 0.568 4.906 4.340 -0.003 0.000 0.284 69 L C -0.934 175.800 176.870 -0.227 0.000 1.078 69 L CA -0.091 54.657 54.840 -0.154 0.000 0.815 69 L CB 0.013 41.971 42.059 -0.168 0.000 1.162 69 L HN 0.614 nan 8.230 nan 0.000 0.435 70 I N 6.798 127.220 120.570 -0.247 0.000 2.382 70 I HA 0.366 4.534 4.170 -0.003 0.000 0.285 70 I C -0.515 175.473 176.117 -0.215 0.000 1.007 70 I CA -0.273 60.889 61.300 -0.231 0.000 1.142 70 I CB 1.495 39.409 38.000 -0.143 0.000 1.289 70 I HN 0.691 nan 8.210 nan 0.000 0.453 71 M N 6.869 126.329 119.600 -0.233 0.000 2.134 71 M HA 0.353 4.831 4.480 -0.003 0.000 0.310 71 M C -0.790 175.436 176.300 -0.124 0.000 0.966 71 M CA -0.366 54.823 55.300 -0.184 0.000 0.922 71 M CB 1.671 34.142 32.600 -0.216 0.000 1.537 71 M HN 0.532 nan 8.290 nan 0.000 0.424 72 Q N 2.653 122.412 119.800 -0.069 0.000 2.235 72 Q HA 0.493 4.832 4.340 -0.003 0.000 0.250 72 Q C -1.227 174.764 176.000 -0.015 0.000 0.909 72 Q CA -0.166 55.622 55.803 -0.025 0.000 0.910 72 Q CB 1.616 30.350 28.738 -0.007 0.000 1.223 72 Q HN 0.738 nan 8.270 nan 0.000 0.432 73 T N 2.966 117.518 114.554 -0.004 0.000 2.909 73 T HA 0.523 4.871 4.350 -0.003 0.000 0.299 73 T C -2.246 172.419 174.700 -0.060 0.000 1.073 73 T CA -0.356 61.732 62.100 -0.020 0.000 0.999 73 T CB 0.893 69.769 68.868 0.013 0.000 1.098 73 T HN 0.563 nan 8.240 nan 0.000 0.477 74 Y N 4.521 124.698 120.300 -0.204 0.000 2.323 74 Y HA 0.377 4.926 4.550 -0.003 0.000 0.322 74 Y C 0.387 176.176 175.900 -0.184 0.000 1.133 74 Y CA -0.987 56.962 58.100 -0.251 0.000 1.093 74 Y CB 0.866 39.216 38.460 -0.183 0.000 1.203 74 Y HN 0.870 nan 8.280 nan 0.000 0.427 75 N N 3.991 122.176 118.700 -0.860 0.000 2.714 75 N HA -0.231 4.508 4.740 -0.003 0.000 0.250 75 N C -0.072 175.262 175.510 -0.293 0.000 1.117 75 N CA 1.487 54.157 53.050 -0.633 0.000 0.719 75 N CB -0.365 37.644 38.487 -0.798 0.000 1.081 75 N HN 0.880 nan 8.380 nan 0.000 0.557 76 R N -1.289 119.093 120.500 -0.197 0.000 2.592 76 R HA 0.153 4.491 4.340 -0.003 0.000 0.439 76 R C 1.220 177.519 176.300 -0.002 0.000 0.995 76 R CA 0.156 56.211 56.100 -0.075 0.000 1.141 76 R CB 0.220 30.493 30.300 -0.045 0.000 1.495 76 R HN 0.034 nan 8.270 nan 0.000 0.579 77 T N 1.751 116.316 114.554 0.018 0.000 2.653 77 T HA -0.256 4.092 4.350 -0.003 0.000 0.267 77 T C 1.494 176.275 174.700 0.135 0.000 1.037 77 T CA 2.277 64.466 62.100 0.149 0.000 1.159 77 T CB -0.229 68.771 68.868 0.220 0.000 0.859 77 T HN 0.498 nan 8.240 nan 0.000 0.449 78 D N 0.904 121.357 120.400 0.087 0.000 2.117 78 D HA -0.057 4.581 4.640 -0.003 0.000 0.198 78 D C 2.175 178.526 176.300 0.085 0.000 0.982 78 D CA 0.695 54.746 54.000 0.084 0.000 0.828 78 D CB -0.676 40.157 40.800 0.055 0.000 0.967 78 D HN 0.269 nan 8.370 nan 0.000 0.464 79 L N 0.489 121.751 121.223 0.064 0.000 2.056 79 L HA -0.032 4.307 4.340 -0.003 0.000 0.207 79 L C 2.498 179.424 176.870 0.093 0.000 1.078 79 L CA 0.957 55.835 54.840 0.063 0.000 0.749 79 L CB -0.910 41.172 42.059 0.039 0.000 0.901 79 L HN 0.066 nan 8.230 nan 0.000 0.433 80 L N -0.908 120.374 121.223 0.100 0.000 1.970 80 L HA -0.245 4.093 4.340 -0.003 0.000 0.212 80 L C 2.338 179.297 176.870 0.149 0.000 1.071 80 L CA 1.942 56.852 54.840 0.116 0.000 0.751 80 L CB -0.583 41.561 42.059 0.143 0.000 0.889 80 L HN 0.229 nan 8.230 nan 0.000 0.432 81 L N -0.571 120.761 121.223 0.181 0.000 2.079 81 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 81 L C 2.858 179.870 176.870 0.237 0.000 1.081 81 L CA 1.792 56.778 54.840 0.243 0.000 0.752 81 L CB -0.682 41.520 42.059 0.239 0.000 0.896 81 L HN 0.397 nan 8.230 nan 0.000 0.433 82 R N 0.678 121.281 120.500 0.171 0.000 2.066 82 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 82 R C 2.352 178.751 176.300 0.165 0.000 1.131 82 R CA 1.235 57.422 56.100 0.144 0.000 0.955 82 R CB -0.165 30.192 30.300 0.094 0.000 0.851 82 R HN 0.297 nan 8.270 nan 0.000 0.432 83 L N 0.644 121.977 121.223 0.182 0.000 2.046 83 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 83 L C 2.401 179.493 176.870 0.369 0.000 1.077 83 L CA 0.687 55.684 54.840 0.262 0.000 0.747 83 L CB -0.494 41.766 42.059 0.335 0.000 0.896 83 L HN 0.222 nan 8.230 nan 0.000 0.432 84 L N 0.432 121.834 121.223 0.298 0.000 2.013 84 L HA -0.269 4.069 4.340 -0.003 0.000 0.212 84 L C 2.327 179.426 176.870 0.381 0.000 1.073 84 L CA 1.913 56.917 54.840 0.274 0.000 0.753 84 L CB -1.128 40.999 42.059 0.114 0.000 0.890 84 L HN 0.346 nan 8.230 nan 0.000 0.432 85 N N -1.521 117.400 118.700 0.369 0.000 2.192 85 N HA -0.272 4.466 4.740 -0.003 0.000 0.188 85 N C 1.975 177.606 175.510 0.202 0.000 1.013 85 N CA 1.720 54.942 53.050 0.286 0.000 0.863 85 N CB -0.031 38.578 38.487 0.205 0.000 0.990 85 N HN 0.592 nan 8.380 nan 0.000 0.430 86 H N -1.345 117.762 119.070 0.061 0.000 2.306 86 H HA 0.023 4.577 4.556 -0.003 0.000 0.307 86 H C 1.510 176.793 175.328 -0.075 0.000 1.061 86 H CA 1.705 57.706 56.048 -0.079 0.000 1.359 86 H CB -0.658 28.943 29.762 -0.268 0.000 1.407 86 H HN 0.278 nan 8.280 nan 0.000 0.517 87 Y N 1.457 121.755 120.300 -0.004 0.000 2.256 87 Y HA -0.291 4.258 4.550 -0.003 0.000 0.288 87 Y C 2.817 178.694 175.900 -0.037 0.000 1.155 87 Y CA 1.452 59.515 58.100 -0.062 0.000 1.203 87 Y CB -0.272 38.221 38.460 0.054 0.000 0.980 87 Y HN 0.558 nan 8.280 nan 0.000 0.530 88 Q N 0.032 119.934 119.800 0.169 0.000 2.291 88 Q HA -0.139 4.199 4.340 -0.003 0.000 0.206 88 Q C 1.776 177.821 176.000 0.075 0.000 0.976 88 Q CA 1.357 57.254 55.803 0.158 0.000 0.875 88 Q CB -0.320 28.592 28.738 0.290 0.000 0.927 88 Q HN 0.383 nan 8.270 nan 0.000 0.450 89 A N 0.748 123.572 122.820 0.005 0.000 2.345 89 A HA 0.322 4.640 4.320 -0.003 0.000 0.225 89 A C 0.413 177.974 177.584 -0.038 0.000 1.243 89 A CA -0.399 51.626 52.037 -0.021 0.000 0.875 89 A CB 0.473 19.453 19.000 -0.034 0.000 0.929 89 A HN 0.164 nan 8.150 nan 0.000 0.502 90 V N 2.045 121.942 119.914 -0.027 0.000 2.614 90 V HA 0.161 4.279 4.120 -0.003 0.000 0.291 90 V C -2.158 173.980 176.094 0.073 0.000 1.049 90 V CA -1.260 61.066 62.300 0.043 0.000 1.038 90 V CB 0.840 32.757 31.823 0.157 0.000 0.980 90 V HN 0.270 nan 8.190 nan 0.000 0.481 91 P HA 0.172 nan 4.420 nan 0.000 0.269 91 P C 0.504 177.831 177.300 0.045 0.000 1.209 91 P CA 0.316 63.456 63.100 0.067 0.000 0.776 91 P CB 0.576 32.336 31.700 0.100 0.000 0.876 92 S N -1.632 114.017 115.700 -0.085 0.000 3.084 92 S HA -0.198 4.270 4.470 -0.003 0.000 0.277 92 S C 0.188 174.204 174.600 -0.972 0.000 1.295 92 S CA 0.519 58.546 58.200 -0.288 0.000 1.170 92 S CB -1.894 61.287 63.200 -0.032 0.000 1.412 92 S HN 0.535 nan 8.310 nan 0.000 0.669 93 L N 2.976 123.723 121.223 -0.793 0.000 2.315 93 L HA 0.408 4.747 4.340 -0.003 0.000 0.283 93 L C 1.232 177.814 176.870 -0.478 0.000 1.089 93 L CA 0.264 54.559 54.840 -0.908 0.000 0.833 93 L CB 0.461 42.334 42.059 -0.308 0.000 1.170 93 L HN 0.289 nan 8.230 nan 0.000 0.442 94 H N 5.054 123.806 119.070 -0.529 0.000 2.399 94 H HA 0.193 4.748 4.556 -0.003 0.000 0.300 94 H C 0.025 175.242 175.328 -0.184 0.000 1.048 94 H CA 0.909 56.789 56.048 -0.280 0.000 1.370 94 H CB 0.652 30.276 29.762 -0.229 0.000 1.428 94 H HN 0.688 nan 8.280 nan 0.000 0.534 95 K N -0.260 120.125 120.400 -0.025 0.000 2.607 95 K HA 0.350 4.668 4.320 -0.003 0.000 0.287 95 K C -1.977 174.562 176.600 -0.101 0.000 0.996 95 K CA -0.624 55.637 56.287 -0.043 0.000 0.876 95 K CB 2.223 34.774 32.500 0.086 0.000 1.496 95 K HN -0.093 nan 8.250 nan 0.000 0.415 96 V N 3.245 123.059 119.914 -0.167 0.000 2.487 96 V HA 0.503 4.622 4.120 -0.003 0.000 0.298 96 V C -0.504 175.381 176.094 -0.348 0.000 1.028 96 V CA -0.741 61.406 62.300 -0.255 0.000 0.860 96 V CB 1.525 33.159 31.823 -0.316 0.000 0.991 96 V HN 0.569 nan 8.190 nan 0.000 0.427 97 I N 4.855 125.204 120.570 -0.368 0.000 2.354 97 I HA 0.384 4.553 4.170 -0.003 0.000 0.286 97 I C -0.484 175.339 176.117 -0.490 0.000 1.007 97 I CA -0.751 60.269 61.300 -0.466 0.000 1.167 97 I CB 1.914 39.586 38.000 -0.548 0.000 1.320 97 I HN 0.275 nan 8.210 nan 0.000 0.458 98 V N 7.556 127.146 119.914 -0.540 0.000 2.368 98 V HA 0.146 4.264 4.120 -0.003 0.000 0.266 98 V C 0.330 176.300 176.094 -0.207 0.000 1.045 98 V CA -0.569 61.486 62.300 -0.409 0.000 0.899 98 V CB 1.421 32.884 31.823 -0.601 0.000 1.006 98 V HN 0.397 nan 8.190 nan 0.000 0.470 99 V N 5.620 125.455 119.914 -0.131 0.000 2.338 99 V HA 0.104 4.222 4.120 -0.003 0.000 0.255 99 V C 0.230 176.412 176.094 0.146 0.000 1.082 99 V CA -0.426 61.873 62.300 -0.002 0.000 0.951 99 V CB 0.261 32.100 31.823 0.027 0.000 1.102 99 V HN 0.918 nan 8.190 nan 0.000 0.489 100 W N 5.931 127.242 121.300 0.018 0.000 2.585 100 W HA 0.208 4.867 4.660 -0.003 0.000 0.337 100 W C 0.220 176.791 176.519 0.086 0.000 1.226 100 W CA -0.358 57.029 57.345 0.071 0.000 1.463 100 W CB 0.589 30.108 29.460 0.098 0.000 1.458 100 W HN 0.584 nan 8.180 nan 0.000 0.458 101 N N 4.017 122.601 118.700 -0.194 0.000 2.251 101 N HA -0.016 4.723 4.740 -0.003 0.000 0.217 101 N C -0.376 175.024 175.510 -0.183 0.000 1.124 101 N CA 0.217 53.186 53.050 -0.135 0.000 0.843 101 N CB -0.011 38.423 38.487 -0.088 0.000 1.024 101 N HN 0.308 nan 8.380 nan 0.000 0.501 102 N N 0.914 119.255 118.700 -0.599 0.000 3.188 102 N HA 0.073 4.812 4.740 -0.003 0.000 0.279 102 N C -0.494 174.988 175.510 -0.048 0.000 1.213 102 N CA -0.055 52.758 53.050 -0.394 0.000 1.138 102 N CB 0.875 38.843 38.487 -0.865 0.000 1.417 102 N HN -0.111 nan 8.380 nan 0.000 0.526 103 V N 0.748 120.684 119.914 0.038 0.000 2.539 103 V HA 0.043 4.162 4.120 -0.003 0.000 0.294 103 V C 1.587 177.752 176.094 0.119 0.000 0.994 103 V CA 1.067 63.425 62.300 0.097 0.000 1.169 103 V CB -0.281 31.576 31.823 0.057 0.000 0.898 103 V HN 0.890 nan 8.190 nan 0.000 0.471 104 G N 2.381 111.278 108.800 0.161 0.000 2.254 104 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.225 104 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.225 104 G C 0.169 175.169 174.900 0.167 0.000 1.003 104 G CA 0.378 45.559 45.100 0.135 0.000 0.622 104 G HN 1.218 nan 8.290 nan 0.000 0.507 105 E N 0.398 120.755 120.200 0.261 0.000 2.319 105 E HA 0.819 5.168 4.350 -0.003 0.000 0.268 105 E C 0.093 176.902 176.600 0.348 0.000 1.050 105 E CA 0.613 57.196 56.400 0.305 0.000 0.878 105 E CB 0.385 30.298 29.700 0.355 0.000 1.066 105 E HN 1.692 nan 8.360 nan 0.000 0.406 106 K N 0.876 121.367 120.400 0.153 0.000 2.234 106 K HA 0.638 4.956 4.320 -0.003 0.000 0.282 106 K C 0.770 177.192 176.600 -0.296 0.000 1.039 106 K CA -0.132 56.120 56.287 -0.058 0.000 0.928 106 K CB 0.924 33.386 32.500 -0.062 0.000 1.039 106 K HN 1.209 nan 8.250 nan 0.000 0.470 107 G N 2.036 110.402 108.800 -0.723 0.000 2.664 107 G HA2 0.333 4.291 3.960 -0.003 0.000 0.242 107 G HA3 0.333 4.291 3.960 -0.003 0.000 0.242 107 G C -1.031 173.418 174.900 -0.751 0.000 1.225 107 G CA -0.376 43.992 45.100 -1.220 0.000 0.849 107 G HN 0.597 nan 8.290 nan 0.000 0.581 108 P HA 0.078 nan 4.420 nan 0.000 0.257 108 P C 0.934 177.928 177.300 -0.510 0.000 1.281 108 P CA 0.148 63.002 63.100 -0.411 0.000 0.826 108 P CB 0.493 32.101 31.700 -0.154 0.000 1.237 109 E N 1.450 121.062 120.200 -0.981 0.000 2.114 109 E HA -0.285 4.064 4.350 -0.003 0.000 0.199 109 E C 2.182 178.646 176.600 -0.227 0.000 1.008 109 E CA 2.280 58.175 56.400 -0.840 0.000 0.810 109 E CB -0.162 29.048 29.700 -0.817 0.000 0.739 109 E HN 0.346 nan 8.360 nan 0.000 0.456 110 E N 0.656 120.735 120.200 -0.201 0.000 2.077 110 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 110 E C 1.861 178.448 176.600 -0.023 0.000 0.989 110 E CA 1.344 57.694 56.400 -0.084 0.000 0.800 110 E CB -0.903 28.742 29.700 -0.092 0.000 0.746 110 E HN 0.270 nan 8.360 nan 0.000 0.452 111 L N -0.306 120.902 121.223 -0.024 0.000 2.093 111 L HA -0.021 4.318 4.340 -0.003 0.000 0.208 111 L C 2.366 179.301 176.870 0.109 0.000 1.085 111 L CA 2.082 56.941 54.840 0.031 0.000 0.755 111 L CB -0.627 41.453 42.059 0.035 0.000 0.904 111 L HN 0.693 nan 8.230 nan 0.000 0.435 112 W N 0.576 121.855 121.300 -0.034 0.000 2.354 112 W HA -0.267 4.392 4.660 -0.002 0.000 0.315 112 W C 2.140 178.771 176.519 0.187 0.000 1.206 112 W CA 1.834 59.222 57.345 0.071 0.000 1.290 112 W CB -0.319 29.175 29.460 0.055 0.000 1.152 112 W HN 0.315 nan 8.180 nan 0.000 0.489 113 N N 0.632 119.451 118.700 0.198 0.000 2.223 113 N HA -0.184 4.554 4.740 -0.003 0.000 0.185 113 N C 1.910 177.416 175.510 -0.008 0.000 1.016 113 N CA 2.187 55.297 53.050 0.102 0.000 0.863 113 N CB -0.815 37.740 38.487 0.114 0.000 0.983 113 N HN 0.222 nan 8.380 nan 0.000 0.429 114 S N 0.811 116.504 115.700 -0.012 0.000 2.399 114 S HA -0.044 4.424 4.470 -0.003 0.000 0.231 114 S C 1.738 176.284 174.600 -0.090 0.000 1.022 114 S CA 0.670 58.844 58.200 -0.042 0.000 0.983 114 S CB -0.493 62.691 63.200 -0.026 0.000 0.803 114 S HN 0.257 nan 8.310 nan 0.000 0.480 115 L N 1.840 122.991 121.223 -0.120 0.000 2.653 115 L HA 0.365 4.703 4.340 -0.003 0.000 0.232 115 L C 1.484 178.102 176.870 -0.421 0.000 1.169 115 L CA -0.352 54.368 54.840 -0.199 0.000 0.951 115 L CB -0.684 41.282 42.059 -0.155 0.000 1.181 115 L HN 0.377 nan 8.230 nan 0.000 0.460 116 G N 0.880 109.431 108.800 -0.416 0.000 2.631 116 G HA2 0.293 4.251 3.960 -0.003 0.000 0.271 116 G HA3 0.293 4.251 3.960 -0.003 0.000 0.271 116 G C -2.149 172.477 174.900 -0.456 0.000 1.302 116 G CA -0.532 44.169 45.100 -0.664 0.000 1.002 116 G HN 0.011 nan 8.290 nan 0.000 0.519 117 P HA 0.308 nan 4.420 nan 0.000 0.279 117 P C -0.997 175.988 177.300 -0.524 0.000 1.252 117 P CA -0.232 62.659 63.100 -0.348 0.000 0.811 117 P CB 1.237 32.838 31.700 -0.166 0.000 1.035 118 H N 0.621 119.639 119.070 -0.088 0.000 2.621 118 H HA 0.237 4.792 4.556 -0.002 0.000 0.360 118 H C -1.541 173.795 175.328 0.012 0.000 1.163 118 H CA -1.461 54.564 56.048 -0.039 0.000 1.194 118 H CB 1.039 30.837 29.762 0.060 0.000 1.649 118 H HN 0.268 nan 8.280 nan 0.000 0.532 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 0.537 177.860 177.300 0.037 0.000 1.150 119 P CA 1.216 64.351 63.100 0.058 0.000 0.837 119 P CB 0.465 32.192 31.700 0.044 0.000 0.786 120 I N -5.171 115.447 120.570 0.080 0.000 3.042 120 I HA 0.590 4.759 4.170 -0.003 0.000 0.310 120 I C -3.225 172.931 176.117 0.064 0.000 1.117 120 I CA -3.494 57.810 61.300 0.007 0.000 1.003 120 I CB 0.977 38.938 38.000 -0.066 0.000 1.228 120 I HN -0.334 nan 8.210 nan 0.000 0.443 121 P HA 0.414 nan 4.420 nan 0.000 0.275 121 P C -0.871 176.400 177.300 -0.048 0.000 1.227 121 P CA -0.247 62.868 63.100 0.025 0.000 0.781 121 P CB 1.049 32.744 31.700 -0.008 0.000 0.906 122 V N 4.837 124.704 119.914 -0.077 0.000 2.407 122 V HA 0.355 4.473 4.120 -0.003 0.000 0.291 122 V C 0.091 175.978 176.094 -0.345 0.000 1.018 122 V CA -0.410 61.671 62.300 -0.366 0.000 0.842 122 V CB 1.249 32.609 31.823 -0.772 0.000 0.996 122 V HN 0.410 nan 8.190 nan 0.000 0.426 123 I N 5.380 125.724 120.570 -0.377 0.000 2.307 123 I HA 0.410 4.579 4.170 -0.003 0.000 0.289 123 I C -0.751 175.148 176.117 -0.363 0.000 1.021 123 I CA -0.203 60.953 61.300 -0.240 0.000 1.224 123 I CB 0.936 38.840 38.000 -0.160 0.000 1.376 123 I HN 0.399 nan 8.210 nan 0.000 0.470 124 F N 6.037 125.866 119.950 -0.201 0.000 2.421 124 F HA 0.334 4.859 4.527 -0.003 0.000 0.358 124 F C 0.603 176.329 175.800 -0.124 0.000 1.115 124 F CA -0.537 57.349 58.000 -0.189 0.000 1.160 124 F CB 0.650 39.495 39.000 -0.257 0.000 1.123 124 F HN 0.244 nan 8.300 nan 0.000 0.508 125 K N 5.299 125.728 120.400 0.048 0.000 2.404 125 K HA 0.343 4.661 4.320 -0.003 0.000 0.257 125 K C -2.744 173.967 176.600 0.186 0.000 1.026 125 K CA -1.882 54.454 56.287 0.081 0.000 0.951 125 K CB 1.310 33.822 32.500 0.020 0.000 1.203 125 K HN 0.219 nan 8.250 nan 0.000 0.446 126 P HA -0.032 nan 4.420 nan 0.000 0.265 126 P C -0.620 176.822 177.300 0.236 0.000 1.193 126 P CA 0.175 63.433 63.100 0.264 0.000 0.765 126 P CB 0.588 32.382 31.700 0.156 0.000 0.823 127 Q N 1.568 121.521 119.800 0.254 0.000 2.309 127 Q HA 0.230 4.568 4.340 -0.003 0.000 0.264 127 Q C 1.252 177.324 176.000 0.120 0.000 1.008 127 Q CA -0.359 55.543 55.803 0.165 0.000 0.853 127 Q CB 1.215 30.035 28.738 0.137 0.000 1.314 127 Q HN 0.344 nan 8.270 nan 0.000 0.448 128 T N 1.162 115.768 114.554 0.087 0.000 2.555 128 T HA -0.105 4.243 4.350 -0.003 0.000 0.264 128 T C 0.472 175.198 174.700 0.044 0.000 1.083 128 T CA 1.916 64.052 62.100 0.061 0.000 1.179 128 T CB 0.086 68.980 68.868 0.042 0.000 0.863 128 T HN 0.703 nan 8.240 nan 0.000 0.412 129 A N 0.822 123.656 122.820 0.024 0.000 2.384 129 A HA 0.650 4.968 4.320 -0.003 0.000 0.312 129 A C -0.318 177.247 177.584 -0.032 0.000 1.113 129 A CA -0.736 51.298 52.037 -0.004 0.000 0.779 129 A CB 0.817 19.809 19.000 -0.012 0.000 1.307 129 A HN 0.299 nan 8.150 nan 0.000 0.436 130 N N 1.009 119.659 118.700 -0.083 0.000 2.671 130 N HA 0.153 4.891 4.740 -0.003 0.000 0.274 130 N C -0.744 174.673 175.510 -0.156 0.000 1.188 130 N CA 0.422 53.372 53.050 -0.167 0.000 1.065 130 N CB -0.426 37.861 38.487 -0.333 0.000 1.415 130 N HN 0.457 nan 8.380 nan 0.000 0.511 131 K N 3.010 123.355 120.400 -0.092 0.000 2.244 131 K HA 0.250 4.569 4.320 -0.003 0.000 0.260 131 K C 0.871 177.437 176.600 -0.056 0.000 0.951 131 K CA -0.903 55.343 56.287 -0.067 0.000 0.826 131 K CB 1.513 33.995 32.500 -0.030 0.000 1.108 131 K HN 0.241 nan 8.250 nan 0.000 0.433 132 M N 2.008 121.573 119.600 -0.058 0.000 2.144 132 M HA -0.183 4.296 4.480 -0.003 0.000 0.260 132 M C 1.691 177.974 176.300 -0.029 0.000 1.067 132 M CA 1.926 57.198 55.300 -0.046 0.000 1.095 132 M CB -0.677 31.900 32.600 -0.040 0.000 1.365 132 M HN 0.571 nan 8.290 nan 0.000 0.406 133 R N -0.979 119.515 120.500 -0.010 0.000 2.328 133 R HA 0.019 4.358 4.340 -0.003 0.000 0.200 133 R C 1.112 177.417 176.300 0.010 0.000 0.983 133 R CA 0.415 56.512 56.100 -0.005 0.000 1.062 133 R CB -0.663 29.697 30.300 0.099 0.000 0.956 133 R HN 0.290 nan 8.270 nan 0.000 0.479 134 N N 2.744 121.459 118.700 0.026 0.000 2.166 134 N HA -0.180 4.558 4.740 -0.003 0.000 0.186 134 N C 1.640 177.245 175.510 0.158 0.000 1.019 134 N CA 1.589 54.683 53.050 0.073 0.000 0.856 134 N CB -0.196 38.345 38.487 0.090 0.000 0.993 134 N HN 0.542 nan 8.380 nan 0.000 0.426 135 R N 0.505 121.089 120.500 0.140 0.000 2.316 135 R HA 0.080 4.419 4.340 -0.003 0.000 0.202 135 R C 1.066 177.477 176.300 0.184 0.000 1.029 135 R CA 0.619 56.856 56.100 0.228 0.000 1.018 135 R CB -0.294 30.068 30.300 0.103 0.000 0.888 135 R HN 0.192 nan 8.270 nan 0.000 0.471 136 L N 1.173 122.407 121.223 0.018 0.000 2.653 136 L HA 0.182 4.521 4.340 -0.003 0.000 0.231 136 L C 0.460 177.302 176.870 -0.046 0.000 1.153 136 L CA -0.201 54.596 54.840 -0.071 0.000 0.933 136 L CB -0.017 41.778 42.059 -0.439 0.000 1.175 136 L HN 0.242 nan 8.230 nan 0.000 0.473 137 Q N 0.015 119.683 119.800 -0.220 0.000 2.526 137 Q HA 0.219 4.557 4.340 -0.003 0.000 0.207 137 Q C -0.270 175.410 176.000 -0.532 0.000 1.078 137 Q CA -0.263 55.285 55.803 -0.425 0.000 1.041 137 Q CB 1.455 29.765 28.738 -0.712 0.000 1.228 137 Q HN -0.035 nan 8.270 nan 0.000 0.603 138 V N 2.138 121.796 119.914 -0.427 0.000 2.288 138 V HA 0.212 4.330 4.120 -0.003 0.000 0.266 138 V C -0.867 175.050 176.094 -0.295 0.000 1.048 138 V CA -0.222 61.932 62.300 -0.244 0.000 0.842 138 V CB -0.456 31.319 31.823 -0.081 0.000 1.064 138 V HN 0.464 nan 8.190 nan 0.000 0.472 139 F N 7.122 127.083 119.950 0.019 0.000 2.445 139 F HA 0.320 4.846 4.527 -0.003 0.000 0.359 139 F C -0.535 175.267 175.800 0.002 0.000 1.101 139 F CA -1.984 56.020 58.000 0.006 0.000 1.177 139 F CB 0.979 39.973 39.000 -0.010 0.000 1.110 139 F HN 0.358 nan 8.300 nan 0.000 0.522 140 P HA -0.213 nan 4.420 nan 0.000 0.221 140 P C 0.704 178.056 177.300 0.087 0.000 1.145 140 P CA 1.408 64.564 63.100 0.094 0.000 0.795 140 P CB 0.145 31.889 31.700 0.074 0.000 0.775 141 E N -0.078 120.187 120.200 0.109 0.000 2.511 141 E HA 0.028 4.376 4.350 -0.003 0.000 0.196 141 E C 0.483 177.106 176.600 0.038 0.000 1.066 141 E CA 0.089 56.525 56.400 0.060 0.000 0.871 141 E CB -0.588 29.131 29.700 0.031 0.000 0.863 141 E HN 0.111 nan 8.360 nan 0.000 0.520 142 V N 2.884 122.833 119.914 0.059 0.000 2.405 142 V HA 0.013 4.131 4.120 -0.003 0.000 0.264 142 V C 0.926 177.000 176.094 -0.034 0.000 1.048 142 V CA 0.233 62.540 62.300 0.012 0.000 0.966 142 V CB 0.523 32.381 31.823 0.057 0.000 1.015 142 V HN 0.173 nan 8.190 nan 0.000 0.477 143 E N 2.023 122.151 120.200 -0.121 0.000 2.476 143 E HA 0.063 4.411 4.350 -0.003 0.000 0.199 143 E C 0.795 177.272 176.600 -0.205 0.000 1.021 143 E CA 0.044 56.344 56.400 -0.168 0.000 0.907 143 E CB 0.538 30.096 29.700 -0.237 0.000 0.974 143 E HN 0.822 nan 8.360 nan 0.000 0.489 144 T N -1.265 113.167 114.554 -0.202 0.000 2.881 144 T HA 0.238 4.586 4.350 -0.003 0.000 0.278 144 T C 0.817 175.499 174.700 -0.029 0.000 0.982 144 T CA -0.808 61.214 62.100 -0.130 0.000 0.989 144 T CB 1.261 70.050 68.868 -0.132 0.000 1.058 144 T HN -0.206 nan 8.240 nan 0.000 0.529 145 N N 0.230 118.964 118.700 0.057 0.000 2.422 145 N HA 0.211 4.950 4.740 -0.003 0.000 0.181 145 N C 0.285 175.837 175.510 0.071 0.000 1.080 145 N CA 0.164 53.302 53.050 0.146 0.000 0.893 145 N CB 0.133 38.797 38.487 0.296 0.000 0.973 145 N HN 0.841 nan 8.380 nan 0.000 0.456 146 A N 0.546 123.273 122.820 -0.156 0.000 2.342 146 A HA 0.641 4.959 4.320 -0.003 0.000 0.323 146 A C -0.485 176.896 177.584 -0.338 0.000 1.125 146 A CA -0.452 51.222 52.037 -0.604 0.000 0.785 146 A CB 1.658 20.118 19.000 -0.901 0.000 1.221 146 A HN -0.087 nan 8.150 nan 0.000 0.463 147 V N 2.687 122.298 119.914 -0.505 0.000 2.555 147 V HA 0.438 4.557 4.120 -0.003 0.000 0.302 147 V C -0.869 174.859 176.094 -0.610 0.000 1.038 147 V CA -0.514 61.477 62.300 -0.516 0.000 0.887 147 V CB 1.585 32.955 31.823 -0.756 0.000 0.991 147 V HN 0.817 nan 8.190 nan 0.000 0.434 148 L N 6.461 127.381 121.223 -0.505 0.000 2.277 148 L HA 0.630 4.968 4.340 -0.003 0.000 0.284 148 L C -0.428 176.128 176.870 -0.524 0.000 1.028 148 L CA 0.035 54.406 54.840 -0.781 0.000 0.835 148 L CB 1.006 42.546 42.059 -0.864 0.000 1.215 148 L HN 0.767 nan 8.230 nan 0.000 0.425 149 M N 5.862 125.203 119.600 -0.432 0.000 2.129 149 M HA 0.690 5.168 4.480 -0.003 0.000 0.348 149 M C -1.644 174.546 176.300 -0.183 0.000 1.116 149 M CA -0.354 54.815 55.300 -0.219 0.000 1.022 149 M CB 1.068 33.674 32.600 0.011 0.000 1.599 149 M HN 0.443 nan 8.290 nan 0.000 0.449 150 V N 3.985 123.780 119.914 -0.199 0.000 2.760 150 V HA 0.386 4.504 4.120 -0.003 0.000 0.309 150 V C -0.776 175.253 176.094 -0.108 0.000 1.077 150 V CA -1.102 61.103 62.300 -0.158 0.000 0.910 150 V CB 2.223 33.873 31.823 -0.289 0.000 1.008 150 V HN 0.751 nan 8.190 nan 0.000 0.424 151 D N 2.669 123.046 120.400 -0.039 0.000 2.362 151 D HA 0.120 4.759 4.640 -0.003 0.000 0.242 151 D C 0.444 176.738 176.300 -0.011 0.000 1.132 151 D CA -0.100 53.889 54.000 -0.019 0.000 0.907 151 D CB 1.067 41.871 40.800 0.007 0.000 1.195 151 D HN 0.812 nan 8.370 nan 0.000 0.429 152 D N -0.008 120.389 120.400 -0.005 0.000 2.504 152 D HA -0.073 4.565 4.640 -0.003 0.000 0.243 152 D C 0.100 176.422 176.300 0.036 0.000 1.203 152 D CA -0.137 53.873 54.000 0.017 0.000 0.847 152 D CB -0.245 40.562 40.800 0.011 0.000 0.973 152 D HN 0.319 nan 8.370 nan 0.000 0.490 153 D N -2.196 118.227 120.400 0.038 0.000 2.538 153 D HA 0.035 4.673 4.640 -0.003 0.000 0.241 153 D C -0.399 175.928 176.300 0.046 0.000 1.297 153 D CA -0.224 53.798 54.000 0.036 0.000 0.804 153 D CB -0.230 40.582 40.800 0.020 0.000 1.122 153 D HN -0.119 nan 8.370 nan 0.000 0.519 154 T N 1.401 115.998 114.554 0.071 0.000 2.792 154 T HA 0.473 4.821 4.350 -0.003 0.000 0.280 154 T C -1.105 173.682 174.700 0.146 0.000 0.990 154 T CA -0.613 61.536 62.100 0.082 0.000 0.960 154 T CB 1.809 70.725 68.868 0.080 0.000 0.939 154 T HN 0.029 nan 8.240 nan 0.000 0.439 155 L N 5.657 126.908 121.223 0.047 0.000 2.294 155 L HA 0.620 4.958 4.340 -0.003 0.000 0.283 155 L C -1.096 175.712 176.870 -0.104 0.000 1.015 155 L CA -0.784 54.014 54.840 -0.069 0.000 0.831 155 L CB 0.124 42.056 42.059 -0.212 0.000 1.217 155 L HN 0.608 nan 8.230 nan 0.000 0.420 156 I N 4.025 124.587 120.570 -0.013 0.000 2.354 156 I HA 0.365 4.533 4.170 -0.003 0.000 0.292 156 I C 0.609 176.743 176.117 0.028 0.000 0.989 156 I CA -0.673 60.607 61.300 -0.032 0.000 1.188 156 I CB 1.805 39.826 38.000 0.036 0.000 1.342 156 I HN 0.732 nan 8.210 nan 0.000 0.457 157 S N 4.603 120.294 115.700 -0.014 0.000 2.566 157 S HA 0.171 4.639 4.470 -0.003 0.000 0.280 157 S C 1.306 176.021 174.600 0.192 0.000 1.343 157 S CA -0.008 58.255 58.200 0.104 0.000 1.036 157 S CB 1.419 64.664 63.200 0.076 0.000 0.866 157 S HN 0.771 nan 8.310 nan 0.000 0.526 158 A N 2.090 125.032 122.820 0.204 0.000 1.933 158 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 158 A C 2.250 179.940 177.584 0.177 0.000 1.175 158 A CA 1.808 53.942 52.037 0.162 0.000 0.628 158 A CB -1.091 17.963 19.000 0.089 0.000 0.814 158 A HN 0.874 nan 8.150 nan 0.000 0.444 159 Q N 0.402 120.293 119.800 0.153 0.000 2.061 159 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 159 Q C 1.679 177.812 176.000 0.221 0.000 0.984 159 Q CA 1.925 57.798 55.803 0.117 0.000 0.846 159 Q CB -0.317 28.521 28.738 0.166 0.000 0.902 159 Q HN 0.651 nan 8.270 nan 0.000 0.421 160 D N -0.170 120.382 120.400 0.253 0.000 2.097 160 D HA -0.121 4.517 4.640 -0.003 0.000 0.195 160 D C 1.952 178.572 176.300 0.534 0.000 0.989 160 D CA 0.918 55.126 54.000 0.347 0.000 0.827 160 D CB -0.095 40.703 40.800 -0.003 0.000 0.966 160 D HN 0.220 nan 8.370 nan 0.000 0.456 161 L N 0.590 122.076 121.223 0.438 0.000 1.994 161 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 161 L C 2.700 179.826 176.870 0.427 0.000 1.071 161 L CA 0.737 55.894 54.840 0.529 0.000 0.745 161 L CB -0.566 41.732 42.059 0.400 0.000 0.892 161 L HN -0.073 nan 8.230 nan 0.000 0.431 162 V N -0.366 119.758 119.914 0.351 0.000 2.332 162 V HA -0.331 3.788 4.120 -0.003 0.000 0.248 162 V C 2.245 178.521 176.094 0.305 0.000 1.055 162 V CA 2.127 64.618 62.300 0.319 0.000 1.038 162 V CB -0.571 31.391 31.823 0.232 0.000 0.651 162 V HN 0.357 nan 8.190 nan 0.000 0.450 163 F N 1.251 121.300 119.950 0.166 0.000 2.128 163 F HA -0.019 4.506 4.527 -0.003 0.000 0.295 163 F C 2.254 178.136 175.800 0.137 0.000 1.100 163 F CA 1.241 59.321 58.000 0.134 0.000 1.260 163 F CB -0.681 38.406 39.000 0.144 0.000 1.009 163 F HN 0.066 nan 8.300 nan 0.000 0.476 164 A N 0.145 123.036 122.820 0.118 0.000 1.902 164 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 164 A C 2.168 179.574 177.584 -0.296 0.000 1.181 164 A CA 1.638 53.647 52.037 -0.047 0.000 0.623 164 A CB -1.659 17.533 19.000 0.321 0.000 0.818 164 A HN 0.507 nan 8.150 nan 0.000 0.443 165 F N 2.180 121.706 119.950 -0.706 0.000 2.095 165 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 165 F C 2.766 178.382 175.800 -0.307 0.000 1.104 165 F CA 1.828 59.242 58.000 -0.977 0.000 1.232 165 F CB -0.687 37.862 39.000 -0.752 0.000 0.987 165 F HN 0.331 nan 8.300 nan 0.000 0.475 166 S N 0.317 115.833 115.700 -0.307 0.000 2.399 166 S HA -0.163 4.305 4.470 -0.003 0.000 0.231 166 S C 2.072 176.478 174.600 -0.324 0.000 1.022 166 S CA 1.312 59.314 58.200 -0.331 0.000 0.983 166 S CB -0.901 62.209 63.200 -0.151 0.000 0.803 166 S HN 0.331 nan 8.310 nan 0.000 0.480 167 I N 0.211 120.577 120.570 -0.340 0.000 2.286 167 I HA 0.016 4.184 4.170 -0.003 0.000 0.245 167 I C 2.208 178.306 176.117 -0.031 0.000 1.104 167 I CA 0.589 61.774 61.300 -0.193 0.000 1.397 167 I CB -1.519 36.327 38.000 -0.257 0.000 1.072 167 I HN 0.504 nan 8.210 nan 0.000 0.417 168 W N 2.436 123.599 121.300 -0.229 0.000 2.342 168 W HA -0.236 4.423 4.660 -0.003 0.000 0.297 168 W C 2.556 178.965 176.519 -0.182 0.000 1.213 168 W CA 1.549 58.822 57.345 -0.120 0.000 1.251 168 W CB -0.313 29.063 29.460 -0.140 0.000 1.136 168 W HN 0.189 nan 8.180 nan 0.000 0.526 169 Q N -0.329 119.265 119.800 -0.345 0.000 2.234 169 Q HA -0.280 4.059 4.340 -0.003 0.000 0.206 169 Q C 2.044 177.706 176.000 -0.563 0.000 0.980 169 Q CA 1.917 57.410 55.803 -0.515 0.000 0.869 169 Q CB -0.345 28.129 28.738 -0.440 0.000 0.912 169 Q HN 0.546 nan 8.270 nan 0.000 0.436 170 Q N -1.093 118.387 119.800 -0.532 0.000 2.398 170 Q HA 0.033 4.372 4.340 -0.003 0.000 0.204 170 Q C -0.307 175.054 176.000 -1.065 0.000 0.932 170 Q CA 0.358 55.715 55.803 -0.743 0.000 0.916 170 Q CB 0.627 28.896 28.738 -0.781 0.000 1.024 170 Q HN 0.227 nan 8.270 nan 0.000 0.504 171 F N -0.722 118.999 119.950 -0.381 0.000 2.593 171 F HA 0.324 4.849 4.527 -0.003 0.000 0.336 171 F C -2.129 173.353 175.800 -0.532 0.000 1.491 171 F CA -2.112 55.699 58.000 -0.315 0.000 1.114 171 F CB 1.333 40.232 39.000 -0.169 0.000 1.468 171 F HN -0.093 nan 8.300 nan 0.000 0.579 172 P HA -0.152 nan 4.420 nan 0.000 0.223 172 P C 0.889 178.052 177.300 -0.228 0.000 1.144 172 P CA 1.371 63.823 63.100 -1.080 0.000 0.783 172 P CB 0.141 31.313 31.700 -0.880 0.000 0.771 173 D N -2.281 118.111 120.400 -0.014 0.000 2.342 173 D HA 0.025 4.663 4.640 -0.003 0.000 0.221 173 D C 0.400 176.909 176.300 0.348 0.000 1.101 173 D CA 0.123 54.263 54.000 0.233 0.000 0.837 173 D CB -0.108 40.797 40.800 0.174 0.000 0.938 173 D HN 0.209 nan 8.370 nan 0.000 0.508 174 Q N -0.170 119.803 119.800 0.288 0.000 2.458 174 Q HA 0.542 4.881 4.340 -0.003 0.000 0.282 174 Q C -0.490 175.715 176.000 0.341 0.000 1.106 174 Q CA -0.956 54.991 55.803 0.240 0.000 0.814 174 Q CB 2.848 31.672 28.738 0.144 0.000 1.425 174 Q HN 0.072 nan 8.270 nan 0.000 0.437 175 I N 2.446 123.149 120.570 0.222 0.000 2.322 175 I HA 0.156 4.325 4.170 -0.003 0.000 0.292 175 I C -0.527 175.726 176.117 0.227 0.000 1.060 175 I CA -0.419 61.034 61.300 0.255 0.000 1.309 175 I CB 0.448 38.504 38.000 0.092 0.000 1.415 175 I HN 0.301 nan 8.210 nan 0.000 0.492 176 I N 6.342 127.097 120.570 0.309 0.000 2.297 176 I HA 0.505 4.673 4.170 -0.003 0.000 0.291 176 I C 0.673 176.810 176.117 0.034 0.000 1.033 176 I CA -0.013 61.394 61.300 0.177 0.000 1.253 176 I CB 0.395 38.556 38.000 0.268 0.000 1.396 176 I HN 0.619 nan 8.210 nan 0.000 0.476 177 G N 4.415 113.156 108.800 -0.100 0.000 2.708 177 G HA2 0.597 4.556 3.960 -0.003 0.000 0.289 177 G HA3 0.597 4.556 3.960 -0.003 0.000 0.289 177 G C -0.648 174.089 174.900 -0.272 0.000 1.416 177 G CA -0.383 44.566 45.100 -0.252 0.000 0.829 177 G HN 0.253 nan 8.290 nan 0.000 0.480 178 F N -0.615 119.479 119.950 0.241 0.000 2.695 178 F HA 0.336 4.861 4.527 -0.003 0.000 0.303 178 F C 0.666 176.659 175.800 0.321 0.000 1.091 178 F CA -0.311 57.883 58.000 0.323 0.000 1.300 178 F CB 1.022 40.151 39.000 0.214 0.000 1.071 178 F HN 0.069 nan 8.300 nan 0.000 0.578 179 V N 3.390 123.460 119.914 0.260 0.000 2.340 179 V HA 0.330 4.448 4.120 -0.003 0.000 0.277 179 V C -2.477 173.551 176.094 -0.110 0.000 1.017 179 V CA -1.711 60.631 62.300 0.070 0.000 0.820 179 V CB 1.331 33.225 31.823 0.118 0.000 1.028 179 V HN -0.133 nan 8.190 nan 0.000 0.436 180 P HA 0.587 nan 4.420 nan 0.000 0.292 180 P C -0.860 176.319 177.300 -0.201 0.000 1.287 180 P CA -0.482 62.328 63.100 -0.483 0.000 0.800 180 P CB 2.021 33.027 31.700 -1.158 0.000 0.945 181 R N 2.152 122.627 120.500 -0.042 0.000 2.869 181 R HA 0.622 4.961 4.340 -0.003 0.000 0.263 181 R C 0.109 176.436 176.300 0.045 0.000 1.066 181 R CA -0.700 55.380 56.100 -0.032 0.000 0.960 181 R CB 2.393 32.675 30.300 -0.031 0.000 1.221 181 R HN 0.625 nan 8.270 nan 0.000 0.474 182 K N -0.329 120.040 120.400 -0.051 0.000 2.533 182 K HA 0.436 4.754 4.320 -0.003 0.000 0.284 182 K C -1.077 175.577 176.600 0.091 0.000 1.025 182 K CA -0.889 55.451 56.287 0.088 0.000 0.900 182 K CB 1.992 34.564 32.500 0.119 0.000 1.519 182 K HN 0.696 nan 8.250 nan 0.000 0.432 183 H N -0.916 118.237 119.070 0.139 0.000 2.621 183 H HA 0.723 5.277 4.556 -0.003 0.000 0.360 183 H C -0.667 174.830 175.328 0.282 0.000 1.163 183 H CA -0.766 55.391 56.048 0.183 0.000 1.194 183 H CB 1.865 31.698 29.762 0.119 0.000 1.649 183 H HN 0.616 nan 8.280 nan 0.000 0.532 184 V N -0.728 119.325 119.914 0.231 0.000 3.130 184 V HA 0.683 4.801 4.120 -0.003 0.000 0.310 184 V C -0.638 175.616 176.094 0.265 0.000 1.158 184 V CA -0.845 61.546 62.300 0.152 0.000 1.029 184 V CB 1.762 33.617 31.823 0.053 0.000 1.057 184 V HN 0.855 nan 8.190 nan 0.000 0.436 185 S N 0.388 116.187 115.700 0.165 0.000 2.733 185 S HA 0.599 5.067 4.470 -0.003 0.000 0.294 185 S C 0.513 175.112 174.600 -0.002 0.000 1.149 185 S CA 0.220 58.445 58.200 0.041 0.000 1.034 185 S CB 1.482 64.663 63.200 -0.033 0.000 1.015 185 S HN 1.331 nan 8.310 nan 0.000 0.486 186 T N 0.232 114.773 114.554 -0.021 0.000 3.023 186 T HA 0.229 4.578 4.350 -0.003 0.000 0.249 186 T C 0.640 175.320 174.700 -0.033 0.000 1.050 186 T CA 0.262 62.350 62.100 -0.020 0.000 1.088 186 T CB -0.084 68.778 68.868 -0.010 0.000 0.946 186 T HN 0.680 nan 8.240 nan 0.000 0.480 187 S N 1.173 116.840 115.700 -0.056 0.000 2.605 187 S HA 0.586 5.054 4.470 -0.003 0.000 0.308 187 S C -0.345 174.196 174.600 -0.098 0.000 1.113 187 S CA -0.686 57.479 58.200 -0.058 0.000 1.049 187 S CB 1.577 64.751 63.200 -0.043 0.000 1.001 187 S HN 0.152 nan 8.310 nan 0.000 0.480 188 S N 2.593 118.248 115.700 -0.076 0.000 2.931 188 S HA 0.348 4.816 4.470 -0.003 0.000 0.342 188 S C 1.597 176.122 174.600 -0.123 0.000 1.220 188 S CA 1.056 59.204 58.200 -0.087 0.000 1.045 188 S CB -0.435 62.741 63.200 -0.040 0.000 0.758 188 S HN 1.988 nan 8.310 nan 0.000 0.508 189 G N 2.917 111.593 108.800 -0.207 0.000 2.253 189 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.251 189 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.251 189 G C 0.086 174.785 174.900 -0.335 0.000 0.998 189 G CA 0.015 44.995 45.100 -0.201 0.000 0.621 189 G HN 0.663 nan 8.290 nan 0.000 0.524 190 I N 0.717 121.053 120.570 -0.390 0.000 2.404 190 I HA 0.577 4.746 4.170 -0.003 0.000 0.293 190 I C -0.244 175.620 176.117 -0.420 0.000 0.992 190 I CA -1.152 59.981 61.300 -0.279 0.000 1.149 190 I CB 1.249 39.191 38.000 -0.096 0.000 1.315 190 I HN 0.010 nan 8.210 nan 0.000 0.446 191 Y N 3.136 123.507 120.300 0.117 0.000 2.487 191 Y HA 0.528 5.076 4.550 -0.003 0.000 0.337 191 Y C 0.302 176.301 175.900 0.164 0.000 1.076 191 Y CA -0.630 57.568 58.100 0.164 0.000 1.115 191 Y CB 2.049 40.627 38.460 0.197 0.000 1.235 191 Y HN 0.407 nan 8.280 nan 0.000 0.468 192 S N 0.735 116.643 115.700 0.346 0.000 2.568 192 S HA 0.396 4.864 4.470 -0.003 0.000 0.293 192 S C -1.835 172.960 174.600 0.325 0.000 1.089 192 S CA -0.791 57.574 58.200 0.275 0.000 0.945 192 S CB 1.343 64.650 63.200 0.177 0.000 1.077 192 S HN 0.537 nan 8.310 nan 0.000 0.485 193 Y N 1.091 121.499 120.300 0.179 0.000 2.352 193 Y HA 0.732 5.280 4.550 -0.003 0.000 0.326 193 Y C 0.326 176.314 175.900 0.146 0.000 1.166 193 Y CA 0.423 58.626 58.100 0.171 0.000 1.182 193 Y CB 0.953 39.500 38.460 0.144 0.000 1.216 193 Y HN 0.873 nan 8.280 nan 0.000 0.474 194 G N 1.658 110.106 108.800 -0.587 0.000 2.340 194 G HA2 0.459 4.417 3.960 -0.003 0.000 0.299 194 G HA3 0.459 4.417 3.960 -0.003 0.000 0.299 194 G C -1.185 173.510 174.900 -0.340 0.000 1.291 194 G CA -0.286 44.609 45.100 -0.342 0.000 0.841 194 G HN 1.091 nan 8.290 nan 0.000 0.500 195 G N -1.464 107.267 108.800 -0.114 0.000 3.252 195 G HA2 0.573 4.532 3.960 -0.003 0.000 0.181 195 G HA3 0.573 4.532 3.960 -0.003 0.000 0.181 195 G C 0.818 175.760 174.900 0.070 0.000 1.187 195 G CA 0.336 45.438 45.100 0.003 0.000 0.886 195 G HN 1.285 nan 8.290 nan 0.000 0.615 196 F N 0.618 120.537 119.950 -0.052 0.000 2.722 196 F HA 0.141 4.666 4.527 -0.003 0.000 0.298 196 F C 1.724 177.508 175.800 -0.027 0.000 1.175 196 F CA 1.162 59.141 58.000 -0.035 0.000 1.462 196 F CB 0.024 39.010 39.000 -0.024 0.000 1.111 196 F HN 0.269 nan 8.300 nan 0.000 0.592 197 E N 1.551 121.391 120.200 -0.600 0.000 2.371 197 E HA 0.125 4.473 4.350 -0.003 0.000 0.194 197 E C 0.359 176.787 176.600 -0.286 0.000 1.012 197 E CA 0.366 56.410 56.400 -0.592 0.000 0.860 197 E CB -0.266 29.194 29.700 -0.400 0.000 0.811 197 E HN 0.472 nan 8.360 nan 0.000 0.502 198 L N 1.189 122.303 121.223 -0.181 0.000 2.343 198 L HA 0.442 4.781 4.340 -0.003 0.000 0.275 198 L C 0.917 177.728 176.870 -0.097 0.000 1.056 198 L CA -0.949 53.824 54.840 -0.111 0.000 0.804 198 L CB 0.764 42.781 42.059 -0.071 0.000 1.203 198 L HN 0.126 nan 8.230 nan 0.000 0.440 199 Q N 0.991 120.741 119.800 -0.083 0.000 2.539 199 Q HA 0.129 4.468 4.340 -0.003 0.000 0.268 199 Q C 0.289 176.236 176.000 -0.090 0.000 1.109 199 Q CA 0.492 56.248 55.803 -0.077 0.000 0.968 199 Q CB -0.000 28.698 28.738 -0.066 0.000 1.309 199 Q HN 0.635 nan 8.270 nan 0.000 0.497 200 T N 0.351 114.847 114.554 -0.097 0.000 2.897 200 T HA 0.431 4.779 4.350 -0.003 0.000 0.294 200 T C -1.632 172.946 174.700 -0.202 0.000 1.004 200 T CA -0.881 61.131 62.100 -0.146 0.000 1.106 200 T CB 0.559 69.355 68.868 -0.120 0.000 0.949 200 T HN 0.584 nan 8.240 nan 0.000 0.520 201 P HA 0.239 nan 4.420 nan 0.000 0.216 201 P C 0.910 177.977 177.300 -0.387 0.000 1.151 201 P CA -0.016 62.841 63.100 -0.406 0.000 0.863 201 P CB -0.384 30.876 31.700 -0.734 0.000 0.790 202 G N 1.301 109.795 108.800 -0.510 0.000 2.794 202 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.249 202 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.249 202 G C -1.326 173.477 174.900 -0.162 0.000 1.236 202 G CA -0.434 44.483 45.100 -0.305 0.000 0.880 202 G HN 0.062 nan 8.290 nan 0.000 0.586 203 P HA -0.058 nan 4.420 nan 0.000 0.210 203 P C 0.846 178.110 177.300 -0.060 0.000 1.151 203 P CA 2.494 65.558 63.100 -0.061 0.000 0.949 203 P CB -0.005 31.670 31.700 -0.042 0.000 0.786 204 G N -1.730 107.036 108.800 -0.057 0.000 3.405 204 G HA2 0.227 4.185 3.960 -0.003 0.000 0.237 204 G HA3 0.227 4.185 3.960 -0.003 0.000 0.237 204 G C -1.270 173.611 174.900 -0.032 0.000 3.921 204 G CA -0.338 44.734 45.100 -0.046 0.000 0.434 204 G HN 0.404 nan 8.290 nan 0.000 0.286 205 N N 0.501 119.182 118.700 -0.033 0.000 4.091 205 N HA 0.475 5.213 4.740 -0.003 0.000 0.196 205 N C 0.588 176.092 175.510 -0.011 0.000 1.048 205 N CA 0.640 53.681 53.050 -0.015 0.000 1.120 205 N CB 1.652 40.134 38.487 -0.009 0.000 1.637 205 N HN 1.687 nan 8.380 nan 0.000 0.727 206 G N 2.669 111.472 108.800 0.006 0.000 2.598 206 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.269 206 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.269 206 G C -0.697 174.210 174.900 0.011 0.000 1.289 206 G CA 0.669 45.783 45.100 0.024 0.000 0.926 206 G HN 0.776 nan 8.290 nan 0.000 0.567 207 D N -1.274 119.145 120.400 0.031 0.000 2.654 207 D HA 0.678 5.317 4.640 -0.003 0.000 0.255 207 D C -0.234 176.066 176.300 -0.001 0.000 1.101 207 D CA -0.386 53.623 54.000 0.014 0.000 1.116 207 D CB 1.281 42.123 40.800 0.070 0.000 1.348 207 D HN 0.427 nan 8.370 nan 0.000 0.609 208 Q N -0.147 119.635 119.800 -0.030 0.000 2.456 208 Q HA 0.383 4.721 4.340 -0.003 0.000 0.283 208 Q C -1.270 174.787 176.000 0.095 0.000 1.084 208 Q CA -0.820 54.951 55.803 -0.052 0.000 0.801 208 Q CB 2.364 30.946 28.738 -0.261 0.000 1.434 208 Q HN 0.615 nan 8.270 nan 0.000 0.419 209 Y N -2.276 118.087 120.300 0.104 0.000 2.492 209 Y HA 0.603 5.151 4.550 -0.003 0.000 0.346 209 Y C 0.268 176.260 175.900 0.154 0.000 0.997 209 Y CA -0.903 57.251 58.100 0.089 0.000 1.025 209 Y CB 1.469 39.918 38.460 -0.018 0.000 1.263 209 Y HN 0.533 nan 8.280 nan 0.000 0.454 210 S N 1.946 117.797 115.700 0.252 0.000 2.578 210 S HA 0.482 4.951 4.470 -0.003 0.000 0.228 210 S C -0.120 174.553 174.600 0.122 0.000 1.022 210 S CA -0.163 58.091 58.200 0.089 0.000 0.967 210 S CB 0.021 63.240 63.200 0.031 0.000 0.914 210 S HN 0.694 nan 8.310 nan 0.000 0.515 211 M N 1.154 120.887 119.600 0.222 0.000 2.531 211 M HA 0.527 5.006 4.480 -0.003 0.000 0.286 211 M C -1.864 174.523 176.300 0.146 0.000 1.232 211 M CA -0.618 54.779 55.300 0.162 0.000 0.877 211 M CB 2.837 35.534 32.600 0.161 0.000 1.726 211 M HN -0.158 nan 8.290 nan 0.000 0.463 212 V N 3.466 123.435 119.914 0.092 0.000 2.409 212 V HA 0.400 4.519 4.120 -0.003 0.000 0.290 212 V C -0.174 175.952 176.094 0.052 0.000 1.017 212 V CA -0.744 61.583 62.300 0.046 0.000 0.841 212 V CB 1.590 33.443 31.823 0.051 0.000 1.003 212 V HN 0.694 nan 8.190 nan 0.000 0.426 213 L N 5.628 126.891 121.223 0.068 0.000 2.525 213 L HA 0.157 4.496 4.340 -0.003 0.000 0.278 213 L C 1.774 178.678 176.870 0.057 0.000 1.218 213 L CA 0.235 55.119 54.840 0.073 0.000 0.878 213 L CB 0.363 42.484 42.059 0.103 0.000 1.127 213 L HN 0.761 nan 8.230 nan 0.000 0.492 214 I N -0.622 119.963 120.570 0.026 0.000 3.111 214 I HA 0.025 4.194 4.170 -0.003 0.000 0.272 214 I C 1.859 178.022 176.117 0.076 0.000 1.268 214 I CA 1.008 62.339 61.300 0.050 0.000 1.467 214 I CB -0.393 37.585 38.000 -0.036 0.000 1.087 214 I HN 0.725 nan 8.210 nan 0.000 0.467 215 G N 1.510 110.343 108.800 0.055 0.000 2.708 215 G HA2 0.250 4.208 3.960 -0.003 0.000 0.210 215 G HA3 0.250 4.208 3.960 -0.003 0.000 0.210 215 G C 0.684 175.614 174.900 0.051 0.000 1.141 215 G CA 0.507 45.633 45.100 0.043 0.000 0.788 215 G HN 0.674 nan 8.290 nan 0.000 0.531 216 A N -0.061 122.809 122.820 0.082 0.000 3.200 216 A HA 0.614 4.932 4.320 -0.003 0.000 0.274 216 A C -0.103 177.557 177.584 0.127 0.000 1.220 216 A CA 0.294 52.416 52.037 0.142 0.000 0.904 216 A CB -0.056 19.103 19.000 0.265 0.000 1.415 216 A HN 1.090 nan 8.150 nan 0.000 0.630 217 S N -0.537 115.143 115.700 -0.033 0.000 2.636 217 S HA 0.882 5.351 4.470 -0.003 0.000 0.268 217 S C -1.266 173.169 174.600 -0.275 0.000 1.159 217 S CA -0.706 57.448 58.200 -0.077 0.000 0.815 217 S CB 1.071 64.328 63.200 0.094 0.000 1.130 217 S HN 0.591 nan 8.310 nan 0.000 0.471 218 F N 1.832 121.766 119.950 -0.027 0.000 2.482 218 F HA 0.834 5.359 4.527 -0.003 0.000 0.331 218 F C -0.427 175.385 175.800 0.020 0.000 1.115 218 F CA -0.600 57.284 58.000 -0.192 0.000 0.955 218 F CB 1.905 40.791 39.000 -0.191 0.000 1.136 218 F HN 0.761 nan 8.300 nan 0.000 0.452 219 F N 0.914 120.841 119.950 -0.039 0.000 2.678 219 F HA 0.420 4.945 4.527 -0.003 0.000 0.308 219 F C -1.045 174.885 175.800 0.216 0.000 1.118 219 F CA -1.428 56.715 58.000 0.238 0.000 0.959 219 F CB 0.794 39.932 39.000 0.231 0.000 1.305 219 F HN 0.306 nan 8.300 nan 0.000 0.443 220 N N 1.415 120.631 118.700 0.859 0.000 2.412 220 N HA -0.006 4.733 4.740 -0.003 0.000 0.258 220 N C 1.152 176.875 175.510 0.356 0.000 1.236 220 N CA 1.001 54.384 53.050 0.555 0.000 0.882 220 N CB 1.473 40.180 38.487 0.366 0.000 1.066 220 N HN 0.866 nan 8.380 nan 0.000 0.465 221 S N 3.266 119.045 115.700 0.130 0.000 2.474 221 S HA -0.187 4.281 4.470 -0.003 0.000 0.235 221 S C 1.510 176.184 174.600 0.124 0.000 0.997 221 S CA 1.005 59.263 58.200 0.098 0.000 0.949 221 S CB -0.168 63.047 63.200 0.025 0.000 0.766 221 S HN 0.798 nan 8.310 nan 0.000 0.517 222 K N -0.066 120.356 120.400 0.036 0.000 2.280 222 K HA -0.090 4.229 4.320 -0.003 0.000 0.202 222 K C 1.301 177.883 176.600 -0.030 0.000 1.047 222 K CA 1.134 57.388 56.287 -0.056 0.000 0.942 222 K CB -0.550 31.834 32.500 -0.193 0.000 0.739 222 K HN 0.362 nan 8.250 nan 0.000 0.457 223 Y N 1.511 121.922 120.300 0.185 0.000 2.395 223 Y HA 0.074 4.622 4.550 -0.003 0.000 0.293 223 Y C 1.936 177.952 175.900 0.194 0.000 1.123 223 Y CA 0.318 58.511 58.100 0.155 0.000 1.227 223 Y CB -0.134 38.406 38.460 0.133 0.000 1.012 223 Y HN -0.054 nan 8.280 nan 0.000 0.552 224 L N -0.439 121.015 121.223 0.385 0.000 2.141 224 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 224 L C 1.979 178.993 176.870 0.241 0.000 1.094 224 L CA 1.342 56.357 54.840 0.292 0.000 0.763 224 L CB -0.326 41.873 42.059 0.234 0.000 0.908 224 L HN 0.275 nan 8.230 nan 0.000 0.437 225 E N -0.141 120.169 120.200 0.184 0.000 2.112 225 E HA -0.197 4.152 4.350 -0.003 0.000 0.190 225 E C 2.037 178.732 176.600 0.158 0.000 0.979 225 E CA 0.631 57.108 56.400 0.129 0.000 0.814 225 E CB -0.033 29.716 29.700 0.082 0.000 0.762 225 E HN 0.216 nan 8.360 nan 0.000 0.460 226 L N 0.634 121.976 121.223 0.198 0.000 2.201 226 L HA -0.080 4.258 4.340 -0.003 0.000 0.212 226 L C 1.919 178.939 176.870 0.251 0.000 1.105 226 L CA 1.264 56.231 54.840 0.213 0.000 0.775 226 L CB -0.373 41.839 42.059 0.255 0.000 0.913 226 L HN 0.047 nan 8.230 nan 0.000 0.440 227 F N -0.364 119.676 119.950 0.150 0.000 2.234 227 F HA -0.156 4.370 4.527 -0.003 0.000 0.299 227 F C 2.239 178.173 175.800 0.223 0.000 1.087 227 F CA 1.201 59.295 58.000 0.157 0.000 1.340 227 F CB -0.141 38.921 39.000 0.103 0.000 1.031 227 F HN 0.165 nan 8.300 nan 0.000 0.500 228 Q N 0.729 120.597 119.800 0.114 0.000 2.291 228 Q HA -0.120 4.219 4.340 -0.003 0.000 0.205 228 Q C 1.552 177.598 176.000 0.076 0.000 0.970 228 Q CA 1.216 57.032 55.803 0.021 0.000 0.876 228 Q CB -0.442 28.320 28.738 0.041 0.000 0.935 228 Q HN 0.486 nan 8.270 nan 0.000 0.455 229 K N 0.406 120.838 120.400 0.053 0.000 2.437 229 K HA 0.073 4.392 4.320 -0.003 0.000 0.198 229 K C 0.303 176.881 176.600 -0.037 0.000 1.024 229 K CA -0.085 56.217 56.287 0.025 0.000 1.148 229 K CB 0.462 32.993 32.500 0.052 0.000 0.860 229 K HN 0.107 nan 8.250 nan 0.000 0.515 230 Q N 0.793 120.517 119.800 -0.126 0.000 2.317 230 Q HA 0.212 4.551 4.340 -0.003 0.000 0.229 230 Q C -2.369 173.377 176.000 -0.423 0.000 0.984 230 Q CA -2.318 53.356 55.803 -0.214 0.000 0.911 230 Q CB -0.124 28.471 28.738 -0.237 0.000 1.217 230 Q HN -0.054 nan 8.270 nan 0.000 0.501 231 P HA -0.048 nan 4.420 nan 0.000 0.264 231 P C 0.000 176.991 177.300 -0.515 0.000 1.183 231 P CA 0.422 63.306 63.100 -0.360 0.000 0.763 231 P CB 0.489 31.982 31.700 -0.346 0.000 0.807 232 A N 4.497 127.084 122.820 -0.388 0.000 1.958 232 A HA -0.266 4.052 4.320 -0.003 0.000 0.221 232 A C 2.162 179.585 177.584 -0.268 0.000 1.178 232 A CA 2.316 54.156 52.037 -0.328 0.000 0.642 232 A CB -1.575 17.334 19.000 -0.151 0.000 0.816 232 A HN 0.576 nan 8.150 nan 0.000 0.453 233 A N -0.682 121.987 122.820 -0.250 0.000 1.948 233 A HA -0.068 4.251 4.320 -0.003 0.000 0.220 233 A C 2.238 179.694 177.584 -0.212 0.000 1.177 233 A CA 1.986 53.899 52.037 -0.206 0.000 0.636 233 A CB -0.927 17.937 19.000 -0.226 0.000 0.815 233 A HN 0.462 nan 8.150 nan 0.000 0.449 234 V N -0.475 119.260 119.914 -0.298 0.000 2.307 234 V HA -0.297 3.821 4.120 -0.003 0.000 0.245 234 V C 2.262 178.331 176.094 -0.042 0.000 1.045 234 V CA 2.282 64.455 62.300 -0.211 0.000 1.024 234 V CB -1.209 30.468 31.823 -0.244 0.000 0.651 234 V HN 0.767 nan 8.190 nan 0.000 0.449 235 H N -0.029 118.949 119.070 -0.153 0.000 2.353 235 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 235 H C 2.346 177.646 175.328 -0.047 0.000 1.090 235 H CA 1.053 57.043 56.048 -0.098 0.000 1.327 235 H CB -0.087 29.590 29.762 -0.143 0.000 1.383 235 H HN 0.477 nan 8.280 nan 0.000 0.508 236 A N 1.324 124.175 122.820 0.053 0.000 1.877 236 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 236 A C 2.311 179.902 177.584 0.011 0.000 1.186 236 A CA 1.372 53.419 52.037 0.016 0.000 0.620 236 A CB -0.715 18.271 19.000 -0.023 0.000 0.822 236 A HN 0.314 nan 8.150 nan 0.000 0.443 237 L N 0.155 121.368 121.223 -0.016 0.000 1.990 237 L HA -0.192 4.146 4.340 -0.003 0.000 0.213 237 L C 2.165 179.044 176.870 0.016 0.000 1.072 237 L CA 1.922 56.751 54.840 -0.018 0.000 0.755 237 L CB -0.501 41.504 42.059 -0.090 0.000 0.889 237 L HN 0.372 nan 8.230 nan 0.000 0.432 238 I N -0.009 120.585 120.570 0.039 0.000 2.163 238 I HA -0.291 3.878 4.170 -0.003 0.000 0.243 238 I C 2.248 178.386 176.117 0.036 0.000 1.085 238 I CA 1.545 62.878 61.300 0.054 0.000 1.347 238 I CB -1.635 36.442 38.000 0.129 0.000 1.044 238 I HN 0.347 nan 8.210 nan 0.000 0.408 239 D N 0.733 121.158 120.400 0.040 0.000 2.144 239 D HA -0.158 4.480 4.640 -0.003 0.000 0.199 239 D C 2.104 178.409 176.300 0.009 0.000 0.984 239 D CA 0.894 54.905 54.000 0.018 0.000 0.834 239 D CB -0.087 40.724 40.800 0.019 0.000 0.955 239 D HN 0.383 nan 8.370 nan 0.000 0.465 240 E N 0.162 120.374 120.200 0.020 0.000 2.031 240 E HA -0.132 4.217 4.350 -0.003 0.000 0.193 240 E C 2.271 178.880 176.600 0.016 0.000 0.994 240 E CA 1.669 58.082 56.400 0.022 0.000 0.800 240 E CB -0.608 29.122 29.700 0.050 0.000 0.752 240 E HN 0.458 nan 8.360 nan 0.000 0.447 241 T N -2.418 112.153 114.554 0.028 0.000 3.057 241 T HA -0.005 4.344 4.350 -0.003 0.000 0.254 241 T C 0.997 175.691 174.700 -0.009 0.000 1.094 241 T CA 0.703 62.810 62.100 0.013 0.000 1.088 241 T CB 0.150 69.041 68.868 0.037 0.000 0.934 241 T HN 0.011 nan 8.240 nan 0.000 0.497 242 Q N 1.084 120.878 119.800 -0.010 0.000 2.468 242 Q HA -0.162 4.177 4.340 -0.003 0.000 0.289 242 Q C -0.486 175.503 176.000 -0.019 0.000 1.299 242 Q CA 0.856 56.644 55.803 -0.025 0.000 0.838 242 Q CB -1.919 26.791 28.738 -0.046 0.000 1.195 242 Q HN 0.737 nan 8.270 nan 0.000 0.456 243 N N -1.792 116.896 118.700 -0.020 0.000 3.116 243 N HA 0.415 5.153 4.740 -0.003 0.000 0.244 243 N C -0.476 174.999 175.510 -0.059 0.000 1.485 243 N CA 0.136 53.162 53.050 -0.040 0.000 0.884 243 N CB 0.629 39.070 38.487 -0.078 0.000 1.415 243 N HN 0.379 nan 8.380 nan 0.000 0.524 244 c N 0.056 118.596 118.600 -0.100 0.000 4.497 244 c HA -0.144 4.424 4.570 -0.003 0.000 0.268 244 c C 1.580 175.632 174.090 -0.063 0.000 1.343 244 c CA 0.683 56.949 56.329 -0.105 0.000 1.742 244 c CB -2.423 40.020 42.510 -0.111 0.000 1.450 244 c HN 0.882 nan 8.230 nan 0.000 0.733 245 D N 2.340 122.707 120.400 -0.055 0.000 2.117 245 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 245 D C 1.334 177.566 176.300 -0.114 0.000 0.987 245 D CA 2.128 56.080 54.000 -0.081 0.000 0.829 245 D CB -0.626 40.102 40.800 -0.119 0.000 0.961 245 D HN 0.675 nan 8.370 nan 0.000 0.460 246 D N 1.393 121.741 120.400 -0.086 0.000 2.144 246 D HA -0.164 4.474 4.640 -0.003 0.000 0.199 246 D C 2.384 178.667 176.300 -0.029 0.000 0.984 246 D CA 0.542 54.498 54.000 -0.073 0.000 0.834 246 D CB -0.895 39.892 40.800 -0.021 0.000 0.955 246 D HN 0.366 nan 8.370 nan 0.000 0.465 247 I N 0.777 121.343 120.570 -0.007 0.000 2.315 247 I HA -0.188 3.980 4.170 -0.003 0.000 0.248 247 I C 2.575 178.741 176.117 0.082 0.000 1.117 247 I CA 1.058 62.394 61.300 0.059 0.000 1.404 247 I CB -0.251 37.747 38.000 -0.004 0.000 1.071 247 I HN 0.057 nan 8.210 nan 0.000 0.419 248 A N 0.584 123.412 122.820 0.013 0.000 1.898 248 A HA -0.173 4.146 4.320 -0.003 0.000 0.216 248 A C 2.334 179.994 177.584 0.127 0.000 1.181 248 A CA 1.195 53.281 52.037 0.081 0.000 0.620 248 A CB -0.378 18.732 19.000 0.183 0.000 0.819 248 A HN 0.224 nan 8.150 nan 0.000 0.442 249 M N 0.430 120.023 119.600 -0.011 0.000 2.108 249 M HA -0.137 4.342 4.480 -0.003 0.000 0.261 249 M C 1.779 177.992 176.300 -0.145 0.000 1.066 249 M CA 1.216 56.429 55.300 -0.145 0.000 1.107 249 M CB -1.624 30.762 32.600 -0.356 0.000 1.356 249 M HN 0.470 nan 8.290 nan 0.000 0.406 250 N N -0.388 118.275 118.700 -0.061 0.000 2.166 250 N HA -0.130 4.609 4.740 -0.003 0.000 0.186 250 N C 1.748 177.230 175.510 -0.048 0.000 1.019 250 N CA 1.218 54.233 53.050 -0.057 0.000 0.856 250 N CB -0.210 38.287 38.487 0.017 0.000 0.993 250 N HN 0.194 nan 8.380 nan 0.000 0.426 251 F N 1.902 121.755 119.950 -0.162 0.000 2.102 251 F HA -0.100 4.425 4.527 -0.003 0.000 0.298 251 F C 2.481 178.107 175.800 -0.290 0.000 1.105 251 F CA 0.683 58.544 58.000 -0.232 0.000 1.239 251 F CB -0.827 38.063 39.000 -0.183 0.000 0.991 251 F HN -0.024 nan 8.300 nan 0.000 0.474 252 L N -0.420 120.802 121.223 -0.000 0.000 1.956 252 L HA -0.264 4.074 4.340 -0.003 0.000 0.216 252 L C 2.303 179.115 176.870 -0.097 0.000 1.073 252 L CA 1.600 56.416 54.840 -0.041 0.000 0.762 252 L CB -0.683 41.418 42.059 0.070 0.000 0.889 252 L HN -0.049 nan 8.230 nan 0.000 0.433 253 V N -0.420 119.343 119.914 -0.252 0.000 2.324 253 V HA -0.348 3.770 4.120 -0.003 0.000 0.250 253 V C 2.678 178.699 176.094 -0.122 0.000 1.060 253 V CA 2.466 64.542 62.300 -0.374 0.000 1.042 253 V CB -0.986 30.465 31.823 -0.621 0.000 0.650 253 V HN 0.669 nan 8.190 nan 0.000 0.450 254 T N -0.894 113.568 114.554 -0.153 0.000 2.904 254 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 254 T C 2.035 176.666 174.700 -0.116 0.000 1.059 254 T CA 1.280 63.298 62.100 -0.136 0.000 1.137 254 T CB -0.158 68.574 68.868 -0.227 0.000 0.879 254 T HN 0.457 nan 8.240 nan 0.000 0.467 255 R N -0.341 120.073 120.500 -0.144 0.000 2.115 255 R HA -0.048 4.290 4.340 -0.003 0.000 0.230 255 R C 2.479 178.766 176.300 -0.022 0.000 1.111 255 R CA 1.272 57.293 56.100 -0.132 0.000 0.976 255 R CB -0.372 29.799 30.300 -0.215 0.000 0.870 255 R HN 0.491 nan 8.270 nan 0.000 0.445 256 H N 0.423 119.475 119.070 -0.031 0.000 2.403 256 H HA -0.025 4.529 4.556 -0.003 0.000 0.298 256 H C 1.688 177.050 175.328 0.057 0.000 1.059 256 H CA 1.927 58.007 56.048 0.054 0.000 1.363 256 H CB 0.367 30.238 29.762 0.182 0.000 1.410 256 H HN 0.256 nan 8.280 nan 0.000 0.528 257 T N -3.571 111.129 114.554 0.243 0.000 3.040 257 T HA 0.213 4.561 4.350 -0.003 0.000 0.252 257 T C 1.675 176.403 174.700 0.047 0.000 1.064 257 T CA 0.924 63.132 62.100 0.180 0.000 1.110 257 T CB -0.007 68.981 68.868 0.200 0.000 0.921 257 T HN 0.464 nan 8.240 nan 0.000 0.480 258 G N 1.541 110.340 108.800 -0.001 0.000 2.162 258 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.260 258 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.260 258 G C -0.050 174.832 174.900 -0.031 0.000 0.976 258 G CA 0.513 45.593 45.100 -0.033 0.000 0.655 258 G HN 0.734 nan 8.290 nan 0.000 0.533 259 K N -0.107 120.282 120.400 -0.017 0.000 2.346 259 K HA 0.581 4.899 4.320 -0.003 0.000 0.238 259 K C -2.876 173.695 176.600 -0.049 0.000 1.039 259 K CA -2.467 53.807 56.287 -0.021 0.000 0.861 259 K CB 1.542 34.050 32.500 0.014 0.000 1.278 259 K HN -0.111 nan 8.250 nan 0.000 0.460 260 P HA -0.079 nan 4.420 nan 0.000 0.265 260 P C 0.398 177.675 177.300 -0.039 0.000 1.193 260 P CA 0.281 63.339 63.100 -0.071 0.000 0.765 260 P CB 0.638 32.295 31.700 -0.072 0.000 0.823 261 S N 1.889 117.553 115.700 -0.060 0.000 2.400 261 S HA -0.036 4.432 4.470 -0.003 0.000 0.232 261 S C 1.041 175.646 174.600 0.009 0.000 1.025 261 S CA 1.038 59.203 58.200 -0.058 0.000 0.993 261 S CB -0.802 62.338 63.200 -0.099 0.000 0.808 261 S HN 0.612 nan 8.310 nan 0.000 0.478 262 G N -0.321 108.525 108.800 0.077 0.000 2.725 262 G HA2 0.696 4.654 3.960 -0.003 0.000 0.288 262 G HA3 0.696 4.654 3.960 -0.003 0.000 0.288 262 G C -1.558 173.466 174.900 0.206 0.000 1.399 262 G CA -1.081 44.097 45.100 0.131 0.000 0.859 262 G HN 0.280 nan 8.290 nan 0.000 0.479 263 I N 0.389 121.049 120.570 0.149 0.000 2.498 263 I HA 0.329 4.498 4.170 -0.003 0.000 0.290 263 I C -1.204 174.980 176.117 0.111 0.000 1.032 263 I CA -0.691 60.692 61.300 0.139 0.000 1.073 263 I CB 2.319 40.262 38.000 -0.096 0.000 1.251 263 I HN 0.400 nan 8.210 nan 0.000 0.426 264 F N 7.801 127.680 119.950 -0.118 0.000 2.420 264 F HA 0.501 5.027 4.527 -0.003 0.000 0.352 264 F C -0.620 175.127 175.800 -0.088 0.000 1.108 264 F CA -0.629 57.200 58.000 -0.285 0.000 1.162 264 F CB 0.950 39.535 39.000 -0.690 0.000 1.118 264 F HN 0.044 nan 8.300 nan 0.000 0.510 265 V N 7.323 126.968 119.914 -0.449 0.000 2.357 265 V HA 0.224 4.342 4.120 -0.003 0.000 0.284 265 V C -0.110 175.651 176.094 -0.556 0.000 1.018 265 V CA -1.168 60.894 62.300 -0.398 0.000 0.841 265 V CB 1.366 33.107 31.823 -0.136 0.000 0.991 265 V HN 0.702 nan 8.190 nan 0.000 0.437 266 K N 8.054 128.062 120.400 -0.653 0.000 2.378 266 K HA 0.237 4.555 4.320 -0.003 0.000 0.288 266 K C -2.201 174.470 176.600 0.119 0.000 1.057 266 K CA -1.173 54.899 56.287 -0.359 0.000 0.971 266 K CB 0.806 33.165 32.500 -0.236 0.000 0.975 266 K HN 0.416 nan 8.250 nan 0.000 0.475 267 P HA 0.034 nan 4.420 nan 0.000 0.275 267 P C -0.005 177.329 177.300 0.057 0.000 1.228 267 P CA -0.291 62.892 63.100 0.138 0.000 0.786 267 P CB 0.981 32.656 31.700 -0.042 0.000 0.927 268 I N 1.412 122.005 120.570 0.039 0.000 2.927 268 I HA 0.112 4.281 4.170 -0.003 0.000 0.268 268 I C 0.792 176.898 176.117 -0.017 0.000 1.153 268 I CA 1.064 62.370 61.300 0.009 0.000 1.459 268 I CB -0.568 37.450 38.000 0.030 0.000 1.149 268 I HN 0.375 nan 8.210 nan 0.000 0.443 269 N N 0.933 119.617 118.700 -0.027 0.000 2.685 269 N HA 0.311 5.050 4.740 -0.003 0.000 0.252 269 N C -1.306 174.147 175.510 -0.096 0.000 1.261 269 N CA -0.107 52.916 53.050 -0.045 0.000 0.768 269 N CB 0.753 39.234 38.487 -0.011 0.000 1.304 269 N HN -0.017 nan 8.380 nan 0.000 0.536 270 M N 3.005 122.543 119.600 -0.103 0.000 2.326 270 M HA 0.616 5.094 4.480 -0.003 0.000 0.306 270 M C -1.724 174.538 176.300 -0.063 0.000 1.054 270 M CA -0.611 54.617 55.300 -0.120 0.000 0.922 270 M CB 1.638 34.136 32.600 -0.169 0.000 1.632 270 M HN -0.001 nan 8.290 nan 0.000 0.436 271 V N 3.959 123.838 119.914 -0.059 0.000 2.789 271 V HA 0.471 4.589 4.120 -0.003 0.000 0.311 271 V C -0.642 175.442 176.094 -0.015 0.000 1.073 271 V CA -0.978 61.302 62.300 -0.034 0.000 0.921 271 V CB 2.177 33.972 31.823 -0.048 0.000 1.009 271 V HN 0.876 nan 8.190 nan 0.000 0.426 272 N N 3.357 122.059 118.700 0.003 0.000 2.426 272 N HA 0.387 5.125 4.740 -0.003 0.000 0.275 272 N C -0.110 175.405 175.510 0.008 0.000 1.019 272 N CA -0.299 52.760 53.050 0.015 0.000 0.941 272 N CB 1.666 40.169 38.487 0.027 0.000 1.123 272 N HN 0.685 nan 8.380 nan 0.000 0.486 273 L N 2.886 124.115 121.223 0.010 0.000 2.741 273 L HA 0.165 4.503 4.340 -0.003 0.000 0.237 273 L C 2.243 179.119 176.870 0.011 0.000 1.178 273 L CA 0.041 54.885 54.840 0.007 0.000 0.973 273 L CB -0.355 41.707 42.059 0.006 0.000 1.255 273 L HN 0.658 nan 8.230 nan 0.000 0.498 274 E N 1.501 121.708 120.200 0.012 0.000 2.113 274 E HA -0.386 3.962 4.350 -0.003 0.000 0.210 274 E C 2.411 179.014 176.600 0.006 0.000 1.040 274 E CA 2.668 59.073 56.400 0.008 0.000 0.847 274 E CB -0.726 28.979 29.700 0.009 0.000 0.755 274 E HN 0.561 nan 8.360 nan 0.000 0.459 275 K N 1.134 121.539 120.400 0.008 0.000 2.103 275 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 275 K C 1.611 178.214 176.600 0.005 0.000 1.048 275 K CA 1.624 57.916 56.287 0.007 0.000 0.930 275 K CB -0.389 32.117 32.500 0.010 0.000 0.716 275 K HN 0.794 nan 8.250 nan 0.000 0.444 287 A N 0.366 123.299 122.820 0.187 0.000 2.015 287 A HA -0.068 4.251 4.320 -0.003 0.000 0.219 287 A C 1.593 179.365 177.584 0.313 0.000 1.163 287 A CA 1.942 54.161 52.037 0.304 0.000 0.646 287 A CB -0.217 18.888 19.000 0.175 0.000 0.806 287 A HN 0.954 nan 8.150 nan 0.000 0.448 288 E N -1.130 119.163 120.200 0.154 0.000 2.481 288 E HA -0.140 4.209 4.350 -0.003 0.000 0.195 288 E C 1.523 178.146 176.600 0.039 0.000 1.047 288 E CA 0.763 57.218 56.400 0.092 0.000 0.867 288 E CB -0.552 29.160 29.700 0.020 0.000 0.858 288 E HN 0.803 nan 8.360 nan 0.000 0.513 289 H N 1.047 120.042 119.070 -0.125 0.000 2.319 289 H HA -0.177 4.377 4.556 -0.003 0.000 0.299 289 H C 1.293 176.443 175.328 -0.297 0.000 1.092 289 H CA 2.269 58.135 56.048 -0.303 0.000 1.302 289 H CB -0.248 29.182 29.762 -0.554 0.000 1.373 289 H HN 0.179 nan 8.280 nan 0.000 0.497 290 F N -0.487 119.461 119.950 -0.004 0.000 2.075 290 F HA -0.118 4.407 4.527 -0.003 0.000 0.297 290 F C 2.401 178.178 175.800 -0.038 0.000 1.113 290 F CA 0.471 58.460 58.000 -0.018 0.000 1.218 290 F CB -0.812 38.252 39.000 0.107 0.000 0.984 290 F HN 0.188 nan 8.300 nan 0.000 0.472 291 L N 0.416 121.762 121.223 0.205 0.000 2.083 291 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 291 L C 2.337 179.246 176.870 0.064 0.000 1.083 291 L CA 1.669 56.584 54.840 0.124 0.000 0.752 291 L CB -1.347 40.768 42.059 0.093 0.000 0.899 291 L HN 0.270 nan 8.230 nan 0.000 0.433 292 Q N -1.286 118.503 119.800 -0.018 0.000 2.135 292 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 292 Q C 2.250 178.253 176.000 0.005 0.000 0.981 292 Q CA 1.177 56.981 55.803 0.003 0.000 0.856 292 Q CB -0.145 28.542 28.738 -0.085 0.000 0.902 292 Q HN 0.451 nan 8.270 nan 0.000 0.425 293 R N 0.218 120.610 120.500 -0.180 0.000 2.094 293 R HA -0.120 4.218 4.340 -0.003 0.000 0.239 293 R C 2.368 178.627 176.300 -0.068 0.000 1.137 293 R CA 1.678 57.589 56.100 -0.316 0.000 0.943 293 R CB -0.756 29.105 30.300 -0.732 0.000 0.850 293 R HN 0.184 nan 8.270 nan 0.000 0.433 294 S N 0.492 116.252 115.700 0.101 0.000 2.382 294 S HA -0.168 4.300 4.470 -0.003 0.000 0.228 294 S C 1.682 176.385 174.600 0.171 0.000 1.027 294 S CA 1.185 59.507 58.200 0.203 0.000 0.991 294 S CB -0.443 62.893 63.200 0.227 0.000 0.823 294 S HN 0.410 nan 8.310 nan 0.000 0.469 295 Y N 1.626 121.941 120.300 0.026 0.000 2.181 295 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 295 Y C 2.424 178.314 175.900 -0.018 0.000 1.146 295 Y CA 0.857 58.961 58.100 0.008 0.000 1.164 295 Y CB -0.920 37.531 38.460 -0.015 0.000 0.982 295 Y HN 0.252 nan 8.280 nan 0.000 0.515 296 c N 0.399 118.904 118.600 -0.157 0.000 2.422 296 c HA -0.135 4.433 4.570 -0.003 0.000 0.279 296 c C 2.803 176.733 174.090 -0.268 0.000 1.305 296 c CA 1.123 57.278 56.329 -0.291 0.000 1.757 296 c CB -1.398 41.004 42.510 -0.180 0.000 1.962 296 c HN 0.636 nan 8.230 nan 0.000 0.499 297 I N 1.440 121.947 120.570 -0.104 0.000 2.226 297 I HA -0.188 3.980 4.170 -0.003 0.000 0.245 297 I C 2.180 178.296 176.117 -0.003 0.000 1.100 297 I CA 1.376 62.665 61.300 -0.018 0.000 1.374 297 I CB -0.579 37.530 38.000 0.181 0.000 1.057 297 I HN 0.457 nan 8.210 nan 0.000 0.413 298 N N 0.730 119.445 118.700 0.024 0.000 2.171 298 N HA -0.129 4.609 4.740 -0.003 0.000 0.184 298 N C 1.845 177.301 175.510 -0.091 0.000 1.021 298 N CA 0.902 53.986 53.050 0.057 0.000 0.854 298 N CB -0.172 38.359 38.487 0.073 0.000 0.994 298 N HN 0.260 nan 8.380 nan 0.000 0.426 299 K N 1.535 121.766 120.400 -0.282 0.000 2.009 299 K HA -0.011 4.307 4.320 -0.003 0.000 0.210 299 K C 2.216 178.649 176.600 -0.277 0.000 1.049 299 K CA 0.647 56.725 56.287 -0.348 0.000 0.929 299 K CB -0.589 31.563 32.500 -0.581 0.000 0.714 299 K HN 0.199 nan 8.250 nan 0.000 0.440 300 L N 0.633 121.647 121.223 -0.348 0.000 2.131 300 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 300 L C 2.396 179.193 176.870 -0.123 0.000 1.092 300 L CA 0.650 55.243 54.840 -0.412 0.000 0.759 300 L CB -0.424 41.057 42.059 -0.962 0.000 0.903 300 L HN -0.086 nan 8.230 nan 0.000 0.435 301 V N 0.038 119.955 119.914 0.005 0.000 2.407 301 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 301 V C 2.224 178.381 176.094 0.105 0.000 1.055 301 V CA 1.626 64.040 62.300 0.189 0.000 1.049 301 V CB -0.602 31.342 31.823 0.201 0.000 0.662 301 V HN 0.507 nan 8.190 nan 0.000 0.455 302 N N 0.260 118.964 118.700 0.007 0.000 2.080 302 N HA -0.037 4.702 4.740 -0.003 0.000 0.189 302 N C 1.847 177.315 175.510 -0.070 0.000 1.036 302 N CA 1.540 54.577 53.050 -0.022 0.000 0.846 302 N CB -0.255 38.200 38.487 -0.054 0.000 1.015 302 N HN 0.398 nan 8.380 nan 0.000 0.423 303 I N 0.099 120.566 120.570 -0.171 0.000 2.248 303 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 303 I C 1.024 176.944 176.117 -0.328 0.000 1.107 303 I CA 1.328 62.438 61.300 -0.316 0.000 1.373 303 I CB -0.207 37.481 38.000 -0.521 0.000 1.055 303 I HN 0.115 nan 8.210 nan 0.000 0.418 304 Y N -0.126 120.165 120.300 -0.014 0.000 2.524 304 Y HA 0.107 4.656 4.550 -0.003 0.000 0.266 304 Y C 0.541 176.456 175.900 0.024 0.000 1.180 304 Y CA -0.685 57.430 58.100 0.024 0.000 1.244 304 Y CB -0.556 37.965 38.460 0.101 0.000 1.125 304 Y HN 0.133 nan 8.280 nan 0.000 0.524 305 D N 0.639 121.110 120.400 0.119 0.000 2.692 305 D HA -0.059 4.580 4.640 -0.003 0.000 0.233 305 D C 0.221 176.581 176.300 0.100 0.000 1.172 305 D CA 1.654 55.705 54.000 0.085 0.000 0.636 305 D CB -0.893 39.940 40.800 0.055 0.000 1.028 305 D HN 0.651 nan 8.370 nan 0.000 0.419 306 G N -0.651 108.227 108.800 0.130 0.000 2.347 306 G HA2 0.375 4.334 3.960 -0.003 0.000 0.303 306 G HA3 0.375 4.334 3.960 -0.003 0.000 0.303 306 G C -1.310 173.623 174.900 0.054 0.000 1.481 306 G CA -0.454 44.699 45.100 0.088 0.000 0.914 306 G HN 0.419 nan 8.290 nan 0.000 0.638 307 M N 2.707 122.265 119.600 -0.069 0.000 2.152 307 M HA 0.505 4.983 4.480 -0.003 0.000 0.354 307 M C -1.171 174.877 176.300 -0.420 0.000 1.173 307 M CA -2.734 52.363 55.300 -0.338 0.000 1.110 307 M CB 1.050 33.345 32.600 -0.509 0.000 1.366 307 M HN 0.323 nan 8.290 nan 0.000 0.415 308 P HA 0.018 nan 4.420 nan 0.000 0.224 308 P C -0.026 176.937 177.300 -0.561 0.000 1.157 308 P CA 0.414 63.212 63.100 -0.503 0.000 0.799 308 P CB 0.142 31.538 31.700 -0.507 0.000 0.809 309 L N 0.905 121.638 121.223 -0.815 0.000 2.615 309 L HA -0.019 4.319 4.340 -0.003 0.000 0.284 309 L C 0.771 177.352 176.870 -0.481 0.000 1.237 309 L CA 0.789 55.228 54.840 -0.668 0.000 0.905 309 L CB -0.298 41.265 42.059 -0.827 0.000 1.149 309 L HN -0.018 nan 8.230 nan 0.000 0.499 310 K N 3.192 123.382 120.400 -0.349 0.000 2.270 310 K HA 0.419 4.737 4.320 -0.003 0.000 0.255 310 K C -1.131 175.313 176.600 -0.260 0.000 0.936 310 K CA -0.860 55.261 56.287 -0.276 0.000 0.809 310 K CB 1.720 34.119 32.500 -0.168 0.000 1.131 310 K HN 0.153 nan 8.250 nan 0.000 0.427 311 Y N 0.694 120.944 120.300 -0.083 0.000 2.336 311 Y HA 0.209 4.757 4.550 -0.003 0.000 0.331 311 Y C 0.833 176.576 175.900 -0.261 0.000 1.211 311 Y CA 0.217 58.218 58.100 -0.165 0.000 1.346 311 Y CB 1.452 39.833 38.460 -0.133 0.000 1.271 311 Y HN 0.463 nan 8.280 nan 0.000 0.538 312 S N 1.456 116.979 115.700 -0.295 0.000 2.541 312 S HA 0.418 4.886 4.470 -0.003 0.000 0.271 312 S C -0.792 173.461 174.600 -0.578 0.000 1.133 312 S CA -0.929 56.999 58.200 -0.453 0.000 0.876 312 S CB 0.637 63.496 63.200 -0.568 0.000 1.105 312 S HN 0.753 nan 8.310 nan 0.000 0.470 313 N N 3.117 121.690 118.700 -0.212 0.000 2.433 313 N HA 0.257 4.995 4.740 -0.003 0.000 0.270 313 N C -0.794 174.810 175.510 0.157 0.000 1.354 313 N CA -0.293 52.759 53.050 0.003 0.000 0.889 313 N CB -0.269 38.224 38.487 0.009 0.000 1.285 313 N HN 0.534 nan 8.380 nan 0.000 0.503 314 I N 1.121 121.809 120.570 0.197 0.000 2.352 314 I HA 0.258 4.426 4.170 -0.003 0.000 0.290 314 I C -0.063 176.267 176.117 0.354 0.000 1.036 314 I CA -0.362 61.068 61.300 0.216 0.000 1.336 314 I CB 1.081 39.149 38.000 0.114 0.000 1.407 314 I HN 0.122 nan 8.210 nan 0.000 0.497 315 M N 8.234 127.974 119.600 0.234 0.000 2.190 315 M HA 0.538 5.017 4.480 -0.003 0.000 0.312 315 M C -1.438 174.883 176.300 0.034 0.000 0.990 315 M CA -0.369 55.022 55.300 0.152 0.000 0.927 315 M CB 1.288 34.014 32.600 0.210 0.000 1.571 315 M HN 0.437 nan 8.290 nan 0.000 0.427 316 I N 3.367 123.907 120.570 -0.049 0.000 2.359 316 I HA 0.434 4.602 4.170 -0.003 0.000 0.294 316 I C -0.289 175.901 176.117 0.122 0.000 0.987 316 I CA -0.316 61.023 61.300 0.065 0.000 1.225 316 I CB 2.021 40.077 38.000 0.092 0.000 1.366 316 I HN 0.687 nan 8.210 nan 0.000 0.466 317 S N 4.228 120.037 115.700 0.181 0.000 2.671 317 S HA 0.366 4.834 4.470 -0.003 0.000 0.299 317 S C -0.776 173.855 174.600 0.050 0.000 1.116 317 S CA -0.682 57.584 58.200 0.109 0.000 0.912 317 S CB 2.052 65.276 63.200 0.041 0.000 1.130 317 S HN 0.586 nan 8.310 nan 0.000 0.501 318 Q N 1.268 120.846 119.800 -0.369 0.000 2.296 318 Q HA 0.329 4.667 4.340 -0.003 0.000 0.257 318 Q C -1.175 174.796 176.000 -0.049 0.000 0.942 318 Q CA -0.482 54.961 55.803 -0.599 0.000 0.939 318 Q CB 0.367 28.434 28.738 -1.118 0.000 1.198 318 Q HN 0.592 nan 8.270 nan 0.000 0.429 319 F N 4.177 124.102 119.950 -0.042 0.000 2.590 319 F HA 0.215 4.740 4.527 -0.003 0.000 0.389 319 F C 1.258 177.066 175.800 0.013 0.000 1.049 319 F CA 1.805 59.809 58.000 0.006 0.000 1.199 319 F CB 0.211 39.220 39.000 0.014 0.000 1.058 319 F HN 0.861 nan 8.300 nan 0.000 0.556 320 G N 4.788 113.299 108.800 -0.482 0.000 2.179 320 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.260 320 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.260 320 G C -0.328 174.572 174.900 0.001 0.000 0.977 320 G CA 0.147 45.026 45.100 -0.370 0.000 0.641 320 G HN 0.862 nan 8.290 nan 0.000 0.533 321 F N 1.901 121.759 119.950 -0.154 0.000 2.716 321 F HA 0.597 5.122 4.527 -0.003 0.000 0.354 321 F C -2.392 173.344 175.800 -0.107 0.000 1.168 321 F CA -2.565 55.371 58.000 -0.106 0.000 1.045 321 F CB 1.838 40.760 39.000 -0.131 0.000 1.311 321 F HN -0.088 nan 8.300 nan 0.000 0.477 322 P HA -0.038 nan 4.420 nan 0.000 0.270 322 P C -1.093 176.139 177.300 -0.113 0.000 1.227 322 P CA 0.127 62.985 63.100 -0.402 0.000 0.788 322 P CB 0.280 31.795 31.700 -0.308 0.000 0.926 323 Y N 2.142 122.364 120.300 -0.130 0.000 2.811 323 Y HA 0.125 4.673 4.550 -0.003 0.000 0.334 323 Y C 1.237 177.102 175.900 -0.060 0.000 1.247 323 Y CA 0.752 58.812 58.100 -0.068 0.000 1.526 323 Y CB -0.489 37.946 38.460 -0.041 0.000 1.284 323 Y HN 0.699 nan 8.280 nan 0.000 0.586 324 A N 3.782 126.160 122.820 -0.737 0.000 2.816 324 A HA -0.369 3.949 4.320 -0.003 0.000 0.270 324 A C 1.400 178.786 177.584 -0.329 0.000 1.413 324 A CA 1.304 53.008 52.037 -0.555 0.000 0.866 324 A CB -2.554 15.965 19.000 -0.802 0.000 1.032 324 A HN 1.015 nan 8.150 nan 0.000 0.642 325 N N 0.815 119.406 118.700 -0.183 0.000 2.571 325 N HA -0.134 4.604 4.740 -0.003 0.000 0.189 325 N C 1.173 176.628 175.510 -0.092 0.000 1.154 325 N CA 1.379 54.347 53.050 -0.137 0.000 0.907 325 N CB -0.820 37.605 38.487 -0.104 0.000 0.977 325 N HN 0.937 nan 8.380 nan 0.000 0.449 326 H N -2.030 116.933 119.070 -0.179 0.000 2.551 326 H HA 0.236 4.790 4.556 -0.003 0.000 0.266 326 H C 0.672 175.982 175.328 -0.031 0.000 0.977 326 H CA 0.600 56.619 56.048 -0.048 0.000 1.163 326 H CB -0.471 29.291 29.762 -0.000 0.000 1.381 326 H HN 0.350 nan 8.280 nan 0.000 0.581 327 K N 0.000 120.028 120.400 -0.620 0.000 2.780 327 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 327 K CA 0.000 56.029 56.287 -0.430 0.000 0.838 327 K CB 0.000 32.184 32.500 -0.527 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543