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 1on8_1_A DATA FIRST_RESID 63 DATA SEQUENCE ALDSFTLIMQ TYNRTDLLLR LLNHYQAVPS LHKVIVVWNN VGEKGPEELW DATA SEQUENCE NSLGPHPIPV IFKPQTANKM RNRLQVFPEV ETNAVLMVDD DTLISAQDLV DATA SEQUENCE FAFSIWQQFP DQIIGFVPRK HVSTSSGIYS YGGFELQTPG PGNGDQYSMV DATA SEQUENCE LIGASFFNSK YLELFQKQPA AVHALIDETQ NcDDIAMNFL VTRHTGKPSG DATA SEQUENCE IFVKPINMVN LEKETNGYSG MWHRAEHFLQ RSYcINKLVN IYDGMPLKYS DATA SEQUENCE NIMISQFGFP YANHK 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.523 177.584 -0.101 0.000 1.274 63 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 63 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 64 L N 0.373 121.595 121.223 -0.001 0.000 2.334 64 L HA 0.685 5.024 4.340 -0.001 0.000 0.277 64 L C 0.488 177.418 176.870 0.100 0.000 1.075 64 L CA 0.358 55.227 54.840 0.047 0.000 0.804 64 L CB -0.404 41.684 42.059 0.047 0.000 1.174 64 L HN 0.433 nan 8.230 nan 0.000 0.438 65 D N 1.013 121.520 120.400 0.178 0.000 2.723 65 D HA -0.124 4.515 4.640 -0.001 0.000 0.236 65 D C 0.200 176.701 176.300 0.335 0.000 1.138 65 D CA 1.426 55.606 54.000 0.301 0.000 0.676 65 D CB -1.174 39.751 40.800 0.207 0.000 1.069 65 D HN 0.781 nan 8.370 nan 0.000 0.430 66 S N -0.874 114.951 115.700 0.208 0.000 2.618 66 S HA 0.817 5.287 4.470 -0.001 0.000 0.277 66 S C -0.441 174.060 174.600 -0.165 0.000 1.138 66 S CA -1.068 57.079 58.200 -0.088 0.000 0.844 66 S CB 2.150 65.287 63.200 -0.106 0.000 1.127 66 S HN 0.266 nan 8.310 nan 0.000 0.474 67 F N -0.834 118.892 119.950 -0.374 0.000 2.611 67 F HA 0.871 5.398 4.527 -0.000 0.000 0.324 67 F C -0.383 175.298 175.800 -0.197 0.000 1.061 67 F CA -0.815 56.973 58.000 -0.352 0.000 0.954 67 F CB 0.806 39.503 39.000 -0.505 0.000 1.301 67 F HN 0.328 nan 8.300 nan 0.000 0.482 68 T N 3.244 117.810 114.554 0.020 0.000 2.779 68 T HA 0.471 4.821 4.350 -0.001 0.000 0.280 68 T C -0.998 173.682 174.700 -0.034 0.000 0.987 68 T CA -0.394 61.680 62.100 -0.043 0.000 0.966 68 T CB 1.300 70.129 68.868 -0.064 0.000 0.933 68 T HN 0.722 nan 8.240 nan 0.000 0.442 69 L N 5.273 126.457 121.223 -0.065 0.000 2.313 69 L HA 0.537 4.876 4.340 -0.001 0.000 0.282 69 L C -0.863 175.867 176.870 -0.234 0.000 1.092 69 L CA -0.081 54.672 54.840 -0.146 0.000 0.831 69 L CB -0.115 41.854 42.059 -0.150 0.000 1.159 69 L HN 0.611 nan 8.230 nan 0.000 0.442 70 I N 6.830 127.248 120.570 -0.253 0.000 2.390 70 I HA 0.348 4.517 4.170 -0.001 0.000 0.283 70 I C -0.440 175.548 176.117 -0.215 0.000 1.016 70 I CA -0.239 60.914 61.300 -0.245 0.000 1.151 70 I CB 1.365 39.261 38.000 -0.173 0.000 1.293 70 I HN 0.676 nan 8.210 nan 0.000 0.458 71 M N 6.721 126.186 119.600 -0.224 0.000 2.078 71 M HA 0.329 4.808 4.480 -0.001 0.000 0.320 71 M C -0.725 175.519 176.300 -0.093 0.000 0.969 71 M CA -0.382 54.818 55.300 -0.166 0.000 0.929 71 M CB 1.484 33.964 32.600 -0.199 0.000 1.504 71 M HN 0.516 nan 8.290 nan 0.000 0.419 72 Q N 2.808 122.589 119.800 -0.031 0.000 2.267 72 Q HA 0.385 4.725 4.340 -0.001 0.000 0.255 72 Q C -1.149 174.878 176.000 0.045 0.000 0.923 72 Q CA -0.073 55.742 55.803 0.020 0.000 0.925 72 Q CB 1.457 30.219 28.738 0.039 0.000 1.195 72 Q HN 0.702 nan 8.270 nan 0.000 0.417 73 T N 3.489 118.077 114.554 0.057 0.000 2.876 73 T HA 0.478 4.828 4.350 -0.001 0.000 0.289 73 T C -2.119 172.564 174.700 -0.028 0.000 1.014 73 T CA -0.362 61.767 62.100 0.049 0.000 0.986 73 T CB 0.743 69.666 68.868 0.091 0.000 1.021 73 T HN 0.549 nan 8.240 nan 0.000 0.458 74 Y N 5.334 125.551 120.300 -0.139 0.000 2.332 74 Y HA 0.399 4.949 4.550 -0.001 0.000 0.325 74 Y C 0.327 176.115 175.900 -0.186 0.000 1.054 74 Y CA -1.238 56.705 58.100 -0.262 0.000 1.119 74 Y CB 0.795 39.088 38.460 -0.277 0.000 1.168 74 Y HN 0.907 nan 8.280 nan 0.000 0.439 75 N N 5.015 123.175 118.700 -0.899 0.000 2.699 75 N HA -0.242 4.498 4.740 -0.001 0.000 0.256 75 N C -0.404 174.979 175.510 -0.213 0.000 0.993 75 N CA 1.159 53.802 53.050 -0.678 0.000 0.759 75 N CB -0.240 37.601 38.487 -1.077 0.000 0.906 75 N HN 0.925 nan 8.380 nan 0.000 0.541 76 R N -0.906 119.533 120.500 -0.102 0.000 2.517 76 R HA 0.063 4.402 4.340 -0.001 0.000 0.434 76 R C 1.096 177.436 176.300 0.067 0.000 0.884 76 R CA 0.154 56.273 56.100 0.031 0.000 1.090 76 R CB 0.055 30.414 30.300 0.098 0.000 1.601 76 R HN 0.124 nan 8.270 nan 0.000 0.579 77 T N 1.344 115.946 114.554 0.081 0.000 2.721 77 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 77 T C 1.539 176.340 174.700 0.169 0.000 1.038 77 T CA 2.174 64.397 62.100 0.205 0.000 1.145 77 T CB -0.200 68.839 68.868 0.285 0.000 0.858 77 T HN 0.489 nan 8.240 nan 0.000 0.459 78 D N 1.103 121.573 120.400 0.116 0.000 2.117 78 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 78 D C 2.150 178.512 176.300 0.104 0.000 0.982 78 D CA 0.731 54.792 54.000 0.102 0.000 0.828 78 D CB -0.697 40.146 40.800 0.070 0.000 0.967 78 D HN 0.244 nan 8.370 nan 0.000 0.464 79 L N 0.379 121.658 121.223 0.092 0.000 2.056 79 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 79 L C 2.543 179.487 176.870 0.123 0.000 1.078 79 L CA 1.007 55.902 54.840 0.091 0.000 0.749 79 L CB -1.146 40.957 42.059 0.073 0.000 0.901 79 L HN 0.121 nan 8.230 nan 0.000 0.433 80 L N -0.988 120.319 121.223 0.139 0.000 2.012 80 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 80 L C 2.307 179.282 176.870 0.175 0.000 1.073 80 L CA 1.851 56.785 54.840 0.157 0.000 0.748 80 L CB -0.561 41.612 42.059 0.190 0.000 0.891 80 L HN 0.232 nan 8.230 nan 0.000 0.431 81 L N -0.631 120.709 121.223 0.195 0.000 2.083 81 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 81 L C 2.844 179.852 176.870 0.231 0.000 1.083 81 L CA 1.624 56.608 54.840 0.239 0.000 0.752 81 L CB -0.616 41.582 42.059 0.230 0.000 0.899 81 L HN 0.372 nan 8.230 nan 0.000 0.433 82 R N 0.763 121.368 120.500 0.175 0.000 2.066 82 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 82 R C 2.332 178.736 176.300 0.172 0.000 1.131 82 R CA 1.349 57.539 56.100 0.150 0.000 0.955 82 R CB -0.221 30.141 30.300 0.103 0.000 0.851 82 R HN 0.292 nan 8.270 nan 0.000 0.432 83 L N 0.746 122.083 121.223 0.192 0.000 2.131 83 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 83 L C 2.366 179.452 176.870 0.360 0.000 1.092 83 L CA 0.526 55.526 54.840 0.266 0.000 0.759 83 L CB -0.396 41.876 42.059 0.356 0.000 0.903 83 L HN 0.232 nan 8.230 nan 0.000 0.435 84 L N 0.294 121.692 121.223 0.291 0.000 2.083 84 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 84 L C 2.221 179.300 176.870 0.349 0.000 1.083 84 L CA 1.670 56.668 54.840 0.263 0.000 0.752 84 L CB -1.004 41.122 42.059 0.111 0.000 0.899 84 L HN 0.327 nan 8.230 nan 0.000 0.433 85 N N -1.804 117.094 118.700 0.330 0.000 2.309 85 N HA -0.238 4.501 4.740 -0.001 0.000 0.182 85 N C 1.980 177.608 175.510 0.196 0.000 1.018 85 N CA 1.159 54.373 53.050 0.274 0.000 0.876 85 N CB 0.030 38.640 38.487 0.205 0.000 0.972 85 N HN 0.492 nan 8.380 nan 0.000 0.434 86 H N -1.049 118.052 119.070 0.052 0.000 2.294 86 H HA 0.010 4.566 4.556 -0.001 0.000 0.306 86 H C 1.319 176.588 175.328 -0.100 0.000 1.065 86 H CA 1.852 57.842 56.048 -0.097 0.000 1.343 86 H CB -0.569 29.013 29.762 -0.300 0.000 1.396 86 H HN 0.274 nan 8.280 nan 0.000 0.506 87 Y N 1.382 121.663 120.300 -0.032 0.000 2.274 87 Y HA -0.262 4.288 4.550 -0.001 0.000 0.290 87 Y C 2.868 178.740 175.900 -0.047 0.000 1.145 87 Y CA 1.385 59.433 58.100 -0.086 0.000 1.203 87 Y CB -0.334 38.144 38.460 0.030 0.000 0.984 87 Y HN 0.513 nan 8.280 nan 0.000 0.533 88 Q N 0.399 120.293 119.800 0.157 0.000 2.234 88 Q HA -0.180 4.160 4.340 -0.001 0.000 0.206 88 Q C 1.786 177.825 176.000 0.066 0.000 0.980 88 Q CA 1.498 57.385 55.803 0.140 0.000 0.869 88 Q CB -0.391 28.506 28.738 0.265 0.000 0.912 88 Q HN 0.398 nan 8.270 nan 0.000 0.436 89 A N 0.824 123.649 122.820 0.009 0.000 2.307 89 A HA 0.320 4.640 4.320 -0.001 0.000 0.218 89 A C 0.456 178.020 177.584 -0.034 0.000 1.228 89 A CA -0.350 51.677 52.037 -0.016 0.000 0.857 89 A CB 0.363 19.350 19.000 -0.022 0.000 0.897 89 A HN 0.172 nan 8.150 nan 0.000 0.495 90 V N 1.614 121.513 119.914 -0.025 0.000 2.686 90 V HA 0.186 4.306 4.120 -0.001 0.000 0.295 90 V C -2.234 173.898 176.094 0.062 0.000 1.055 90 V CA -1.339 60.987 62.300 0.044 0.000 1.050 90 V CB 0.966 32.888 31.823 0.166 0.000 0.984 90 V HN 0.258 nan 8.190 nan 0.000 0.482 91 P HA 0.268 nan 4.420 nan 0.000 0.275 91 P C 0.355 177.702 177.300 0.080 0.000 1.227 91 P CA 0.236 63.386 63.100 0.082 0.000 0.781 91 P CB 0.889 32.658 31.700 0.115 0.000 0.906 92 S N -0.972 114.704 115.700 -0.040 0.000 3.018 92 S HA -0.182 4.288 4.470 -0.001 0.000 0.274 92 S C 0.149 174.302 174.600 -0.745 0.000 1.300 92 S CA 0.284 58.376 58.200 -0.179 0.000 1.179 92 S CB -1.840 61.401 63.200 0.068 0.000 1.427 92 S HN 0.495 nan 8.310 nan 0.000 0.668 93 L N 2.184 122.984 121.223 -0.706 0.000 2.315 93 L HA 0.527 4.867 4.340 -0.001 0.000 0.283 93 L C 1.044 177.637 176.870 -0.463 0.000 1.089 93 L CA 0.329 54.622 54.840 -0.911 0.000 0.833 93 L CB 0.676 42.475 42.059 -0.434 0.000 1.170 93 L HN 0.295 nan 8.230 nan 0.000 0.442 94 H N 4.554 123.311 119.070 -0.522 0.000 2.399 94 H HA 0.274 4.830 4.556 -0.001 0.000 0.300 94 H C 0.204 175.413 175.328 -0.198 0.000 1.048 94 H CA 1.324 57.204 56.048 -0.279 0.000 1.370 94 H CB 0.421 30.047 29.762 -0.227 0.000 1.428 94 H HN 0.632 nan 8.280 nan 0.000 0.534 95 K N -0.528 119.763 120.400 -0.182 0.000 2.607 95 K HA 0.435 4.755 4.320 -0.001 0.000 0.287 95 K C -2.055 174.442 176.600 -0.172 0.000 0.996 95 K CA -0.819 55.353 56.287 -0.190 0.000 0.876 95 K CB 2.033 34.474 32.500 -0.098 0.000 1.496 95 K HN -0.024 nan 8.250 nan 0.000 0.415 96 V N 3.268 123.055 119.914 -0.212 0.000 2.540 96 V HA 0.515 4.634 4.120 -0.001 0.000 0.302 96 V C -0.572 175.305 176.094 -0.360 0.000 1.035 96 V CA -0.737 61.398 62.300 -0.275 0.000 0.873 96 V CB 1.607 33.245 31.823 -0.309 0.000 0.992 96 V HN 0.590 nan 8.190 nan 0.000 0.428 97 I N 4.749 125.090 120.570 -0.383 0.000 2.390 97 I HA 0.352 4.521 4.170 -0.001 0.000 0.283 97 I C -0.475 175.359 176.117 -0.471 0.000 1.016 97 I CA -0.707 60.313 61.300 -0.466 0.000 1.151 97 I CB 1.884 39.544 38.000 -0.566 0.000 1.293 97 I HN 0.282 nan 8.210 nan 0.000 0.458 98 V N 7.441 127.044 119.914 -0.519 0.000 2.389 98 V HA 0.113 4.232 4.120 -0.001 0.000 0.264 98 V C 0.412 176.410 176.094 -0.159 0.000 1.049 98 V CA -0.486 61.590 62.300 -0.374 0.000 0.932 98 V CB 1.283 32.768 31.823 -0.563 0.000 1.011 98 V HN 0.393 nan 8.190 nan 0.000 0.475 99 V N 5.753 125.624 119.914 -0.072 0.000 2.313 99 V HA 0.104 4.224 4.120 -0.001 0.000 0.252 99 V C 0.260 176.468 176.094 0.190 0.000 1.112 99 V CA -0.448 61.887 62.300 0.059 0.000 0.984 99 V CB 0.107 31.974 31.823 0.073 0.000 1.157 99 V HN 0.921 nan 8.190 nan 0.000 0.493 100 W N 5.526 126.849 121.300 0.037 0.000 2.605 100 W HA 0.176 4.835 4.660 -0.000 0.000 0.327 100 W C 0.204 176.775 176.519 0.088 0.000 1.332 100 W CA -0.276 57.116 57.345 0.078 0.000 1.403 100 W CB 0.555 30.076 29.460 0.103 0.000 1.452 100 W HN 0.568 nan 8.180 nan 0.000 0.503 101 N N 4.150 122.733 118.700 -0.195 0.000 2.279 101 N HA -0.011 4.728 4.740 -0.001 0.000 0.226 101 N C -0.583 174.784 175.510 -0.238 0.000 1.126 101 N CA 0.207 53.162 53.050 -0.159 0.000 0.846 101 N CB -0.019 38.407 38.487 -0.103 0.000 1.050 101 N HN 0.277 nan 8.380 nan 0.000 0.502 102 N N 0.978 119.295 118.700 -0.638 0.000 2.767 102 N HA 0.119 4.858 4.740 -0.001 0.000 0.238 102 N C 0.145 175.607 175.510 -0.080 0.000 1.083 102 N CA -0.071 52.729 53.050 -0.416 0.000 0.964 102 N CB 0.793 38.820 38.487 -0.766 0.000 1.252 102 N HN 0.075 nan 8.380 nan 0.000 0.512 103 V N 0.677 120.591 119.914 -0.001 0.000 2.617 103 V HA 0.259 4.378 4.120 -0.001 0.000 0.304 103 V C 1.483 177.635 176.094 0.096 0.000 1.040 103 V CA 0.730 63.067 62.300 0.063 0.000 1.149 103 V CB -0.405 31.435 31.823 0.028 0.000 0.914 103 V HN 0.770 nan 8.190 nan 0.000 0.487 104 G N 2.857 111.733 108.800 0.127 0.000 2.187 104 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.261 104 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.261 104 G C 0.222 175.210 174.900 0.145 0.000 1.000 104 G CA 0.611 45.780 45.100 0.115 0.000 0.718 104 G HN 1.428 nan 8.290 nan 0.000 0.519 105 E N -0.100 120.247 120.200 0.246 0.000 2.171 105 E HA 0.465 4.815 4.350 -0.001 0.000 0.271 105 E C 0.340 177.151 176.600 0.352 0.000 0.916 105 E CA -0.984 55.594 56.400 0.297 0.000 0.774 105 E CB 0.664 30.564 29.700 0.333 0.000 1.128 105 E HN 0.208 nan 8.360 nan 0.000 0.403 106 K N 2.964 123.464 120.400 0.167 0.000 2.436 106 K HA 0.106 4.426 4.320 -0.001 0.000 0.282 106 K C 0.210 176.713 176.600 -0.162 0.000 1.044 106 K CA 0.059 56.351 56.287 0.008 0.000 1.028 106 K CB 0.324 32.814 32.500 -0.016 0.000 0.919 106 K HN 0.654 nan 8.250 nan 0.000 0.474 107 G N 4.429 112.932 108.800 -0.495 0.000 2.732 107 G HA2 0.040 4.000 3.960 -0.001 0.000 0.244 107 G HA3 0.040 4.000 3.960 -0.001 0.000 0.244 107 G C -1.795 172.651 174.900 -0.757 0.000 1.226 107 G CA -1.133 43.313 45.100 -1.090 0.000 0.860 107 G HN 0.596 nan 8.290 nan 0.000 0.583 108 P HA 0.111 nan 4.420 nan 0.000 0.251 108 P C 1.288 178.230 177.300 -0.597 0.000 1.223 108 P CA 0.258 63.054 63.100 -0.507 0.000 0.796 108 P CB 0.427 31.980 31.700 -0.245 0.000 1.068 109 E N 1.168 120.669 120.200 -1.165 0.000 2.172 109 E HA -0.350 4.000 4.350 -0.001 0.000 0.213 109 E C 1.869 178.320 176.600 -0.250 0.000 1.051 109 E CA 1.790 57.634 56.400 -0.927 0.000 0.860 109 E CB -0.197 29.013 29.700 -0.816 0.000 0.755 109 E HN 0.267 nan 8.360 nan 0.000 0.462 110 E N -0.262 119.808 120.200 -0.217 0.000 2.033 110 E HA -0.249 4.101 4.350 -0.001 0.000 0.199 110 E C 2.224 178.806 176.600 -0.031 0.000 1.011 110 E CA 1.504 57.848 56.400 -0.093 0.000 0.815 110 E CB -0.296 29.347 29.700 -0.095 0.000 0.755 110 E HN 0.329 nan 8.360 nan 0.000 0.451 111 L N 1.065 122.270 121.223 -0.030 0.000 2.043 111 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 111 L C 2.099 179.027 176.870 0.096 0.000 1.075 111 L CA 2.118 56.973 54.840 0.025 0.000 0.752 111 L CB -0.885 41.195 42.059 0.035 0.000 0.891 111 L HN 0.474 nan 8.230 nan 0.000 0.432 112 W N 0.408 121.672 121.300 -0.060 0.000 2.363 112 W HA -0.233 4.426 4.660 -0.001 0.000 0.296 112 W C 1.995 178.621 176.519 0.179 0.000 1.212 112 W CA 1.668 59.043 57.345 0.050 0.000 1.260 112 W CB -0.204 29.256 29.460 -0.000 0.000 1.131 112 W HN 0.370 nan 8.180 nan 0.000 0.530 113 N N 0.402 119.165 118.700 0.105 0.000 2.250 113 N HA -0.155 4.584 4.740 -0.001 0.000 0.181 113 N C 1.978 177.453 175.510 -0.058 0.000 1.017 113 N CA 1.985 55.051 53.050 0.027 0.000 0.866 113 N CB -0.736 37.791 38.487 0.067 0.000 0.985 113 N HN 0.130 nan 8.380 nan 0.000 0.429 114 S N 0.715 116.391 115.700 -0.041 0.000 2.440 114 S HA -0.046 4.423 4.470 -0.001 0.000 0.238 114 S C 1.711 176.247 174.600 -0.106 0.000 1.010 114 S CA 0.716 58.880 58.200 -0.060 0.000 0.972 114 S CB -0.419 62.759 63.200 -0.036 0.000 0.774 114 S HN 0.260 nan 8.310 nan 0.000 0.501 115 L N 1.270 122.405 121.223 -0.147 0.000 2.628 115 L HA 0.355 4.694 4.340 -0.001 0.000 0.229 115 L C 1.540 178.114 176.870 -0.493 0.000 1.137 115 L CA -0.257 54.443 54.840 -0.232 0.000 0.909 115 L CB -0.527 41.429 42.059 -0.172 0.000 1.137 115 L HN 0.385 nan 8.230 nan 0.000 0.470 116 G N 1.004 109.506 108.800 -0.497 0.000 2.683 116 G HA2 0.277 4.237 3.960 -0.001 0.000 0.260 116 G HA3 0.277 4.237 3.960 -0.001 0.000 0.260 116 G C -2.088 172.541 174.900 -0.452 0.000 1.238 116 G CA -0.511 44.165 45.100 -0.707 0.000 0.934 116 G HN -0.012 nan 8.290 nan 0.000 0.534 117 P HA 0.265 nan 4.420 nan 0.000 0.276 117 P C -0.959 176.028 177.300 -0.521 0.000 1.244 117 P CA -0.155 62.744 63.100 -0.336 0.000 0.801 117 P CB 1.061 32.661 31.700 -0.167 0.000 1.006 118 H N 0.393 119.399 119.070 -0.107 0.000 2.621 118 H HA 0.233 4.789 4.556 -0.001 0.000 0.360 118 H C -1.534 173.791 175.328 -0.004 0.000 1.163 118 H CA -1.471 54.539 56.048 -0.063 0.000 1.194 118 H CB 1.204 30.974 29.762 0.014 0.000 1.649 118 H HN 0.268 nan 8.280 nan 0.000 0.532 119 P HA -0.100 nan 4.420 nan 0.000 0.218 119 P C 0.456 177.778 177.300 0.038 0.000 1.148 119 P CA 1.274 64.409 63.100 0.058 0.000 0.822 119 P CB 0.471 32.202 31.700 0.051 0.000 0.784 120 I N -6.186 114.429 120.570 0.074 0.000 3.191 120 I HA 0.567 4.737 4.170 -0.001 0.000 0.313 120 I C -3.267 172.875 176.117 0.042 0.000 1.193 120 I CA -3.417 57.879 61.300 -0.006 0.000 0.968 120 I CB 0.926 38.871 38.000 -0.091 0.000 1.262 120 I HN -0.366 nan 8.210 nan 0.000 0.456 121 P HA 0.409 nan 4.420 nan 0.000 0.276 121 P C -0.874 176.388 177.300 -0.063 0.000 1.230 121 P CA -0.171 62.923 63.100 -0.010 0.000 0.776 121 P CB 0.973 32.633 31.700 -0.068 0.000 0.888 122 V N 5.220 125.109 119.914 -0.042 0.000 2.376 122 V HA 0.338 4.457 4.120 -0.001 0.000 0.287 122 V C 0.109 176.026 176.094 -0.294 0.000 1.015 122 V CA -0.417 61.696 62.300 -0.312 0.000 0.834 122 V CB 1.225 32.666 31.823 -0.637 0.000 1.001 122 V HN 0.426 nan 8.190 nan 0.000 0.428 123 I N 5.262 125.627 120.570 -0.341 0.000 2.304 123 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 123 I C -0.759 175.151 176.117 -0.344 0.000 1.018 123 I CA -0.121 61.054 61.300 -0.208 0.000 1.260 123 I CB 0.901 38.811 38.000 -0.150 0.000 1.390 123 I HN 0.421 nan 8.210 nan 0.000 0.475 124 F N 6.114 125.951 119.950 -0.188 0.000 2.335 124 F HA 0.336 4.863 4.527 -0.001 0.000 0.365 124 F C 0.430 176.166 175.800 -0.107 0.000 1.122 124 F CA -0.685 57.202 58.000 -0.189 0.000 1.151 124 F CB 0.489 39.325 39.000 -0.274 0.000 1.282 124 F HN 0.258 nan 8.300 nan 0.000 0.513 125 K N 5.082 125.522 120.400 0.066 0.000 2.264 125 K HA 0.358 4.678 4.320 -0.001 0.000 0.277 125 K C -2.656 174.067 176.600 0.206 0.000 1.067 125 K CA -1.829 54.531 56.287 0.120 0.000 0.900 125 K CB 0.903 33.477 32.500 0.125 0.000 1.124 125 K HN 0.201 nan 8.250 nan 0.000 0.469 126 P HA 0.034 nan 4.420 nan 0.000 0.271 126 P C -0.688 176.751 177.300 0.232 0.000 1.216 126 P CA -0.204 63.058 63.100 0.270 0.000 0.776 126 P CB 0.717 32.524 31.700 0.178 0.000 0.881 127 Q N 0.940 120.883 119.800 0.238 0.000 2.301 127 Q HA 0.268 4.607 4.340 -0.001 0.000 0.267 127 Q C 1.181 177.244 176.000 0.105 0.000 1.035 127 Q CA -0.382 55.513 55.803 0.153 0.000 0.856 127 Q CB 1.072 29.887 28.738 0.129 0.000 1.337 127 Q HN 0.335 nan 8.270 nan 0.000 0.450 128 T N 0.631 115.227 114.554 0.070 0.000 2.614 128 T HA -0.020 4.329 4.350 -0.001 0.000 0.263 128 T C 0.470 175.186 174.700 0.027 0.000 1.055 128 T CA 1.669 63.795 62.100 0.044 0.000 1.162 128 T CB 0.096 68.979 68.868 0.026 0.000 0.863 128 T HN 0.684 nan 8.240 nan 0.000 0.414 129 A N 0.902 123.727 122.820 0.009 0.000 2.435 129 A HA 0.672 4.992 4.320 -0.001 0.000 0.296 129 A C -0.578 176.977 177.584 -0.048 0.000 1.147 129 A CA -0.772 51.252 52.037 -0.022 0.000 0.775 129 A CB 0.872 19.854 19.000 -0.030 0.000 1.340 129 A HN 0.247 nan 8.150 nan 0.000 0.427 130 N N 0.788 119.424 118.700 -0.107 0.000 2.663 130 N HA 0.224 4.963 4.740 -0.001 0.000 0.250 130 N C -0.806 174.599 175.510 -0.174 0.000 1.129 130 N CA 0.291 53.228 53.050 -0.188 0.000 0.995 130 N CB -0.321 37.948 38.487 -0.363 0.000 1.324 130 N HN 0.458 nan 8.380 nan 0.000 0.512 131 K N 2.699 123.040 120.400 -0.099 0.000 2.259 131 K HA 0.286 4.606 4.320 -0.001 0.000 0.252 131 K C 0.859 177.433 176.600 -0.043 0.000 0.936 131 K CA -0.904 55.344 56.287 -0.066 0.000 0.810 131 K CB 1.543 34.030 32.500 -0.023 0.000 1.143 131 K HN 0.277 nan 8.250 nan 0.000 0.427 132 M N 1.997 121.574 119.600 -0.038 0.000 2.267 132 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 132 M C 1.886 178.190 176.300 0.006 0.000 1.063 132 M CA 1.801 57.091 55.300 -0.016 0.000 1.090 132 M CB -0.720 31.873 32.600 -0.012 0.000 1.392 132 M HN 0.581 nan 8.290 nan 0.000 0.422 133 R N -0.697 119.821 120.500 0.030 0.000 2.153 133 R HA -0.041 4.299 4.340 -0.001 0.000 0.218 133 R C 1.482 177.822 176.300 0.065 0.000 1.072 133 R CA 0.990 57.127 56.100 0.062 0.000 0.990 133 R CB -0.690 29.706 30.300 0.161 0.000 0.889 133 R HN 0.254 nan 8.270 nan 0.000 0.452 134 N N 2.411 121.147 118.700 0.060 0.000 2.133 134 N HA -0.236 4.504 4.740 -0.001 0.000 0.193 134 N C 1.685 177.295 175.510 0.168 0.000 1.012 134 N CA 2.104 55.206 53.050 0.087 0.000 0.871 134 N CB -0.350 38.194 38.487 0.095 0.000 1.011 134 N HN 0.563 nan 8.380 nan 0.000 0.435 135 R N 0.594 121.193 120.500 0.165 0.000 2.339 135 R HA 0.076 4.416 4.340 -0.001 0.000 0.199 135 R C 1.154 177.599 176.300 0.242 0.000 1.018 135 R CA 0.560 56.810 56.100 0.250 0.000 1.036 135 R CB -0.215 30.166 30.300 0.133 0.000 0.899 135 R HN 0.219 nan 8.270 nan 0.000 0.473 136 L N 1.005 122.295 121.223 0.111 0.000 2.667 136 L HA 0.187 4.527 4.340 -0.001 0.000 0.232 136 L C 0.353 177.275 176.870 0.086 0.000 1.138 136 L CA -0.234 54.641 54.840 0.058 0.000 0.921 136 L CB 0.151 42.073 42.059 -0.228 0.000 1.180 136 L HN 0.244 nan 8.230 nan 0.000 0.487 137 Q N 0.116 119.862 119.800 -0.090 0.000 2.471 137 Q HA 0.156 4.496 4.340 -0.001 0.000 0.223 137 Q C -0.104 175.686 176.000 -0.351 0.000 1.045 137 Q CA -0.271 55.355 55.803 -0.296 0.000 0.956 137 Q CB 1.504 29.869 28.738 -0.622 0.000 1.249 137 Q HN -0.049 nan 8.270 nan 0.000 0.549 138 V N 2.754 122.517 119.914 -0.252 0.000 2.267 138 V HA 0.112 4.232 4.120 -0.001 0.000 0.254 138 V C -0.631 175.367 176.094 -0.161 0.000 1.144 138 V CA 0.004 62.240 62.300 -0.107 0.000 0.992 138 V CB -1.036 30.775 31.823 -0.020 0.000 1.199 138 V HN 0.475 nan 8.190 nan 0.000 0.493 139 F N 7.340 127.317 119.950 0.044 0.000 2.506 139 F HA 0.233 4.760 4.527 -0.001 0.000 0.371 139 F C -0.290 175.524 175.800 0.023 0.000 1.078 139 F CA -1.776 56.240 58.000 0.028 0.000 1.195 139 F CB 0.617 39.625 39.000 0.014 0.000 1.099 139 F HN 0.356 nan 8.300 nan 0.000 0.548 140 P HA -0.235 nan 4.420 nan 0.000 0.216 140 P C 0.761 178.128 177.300 0.111 0.000 1.150 140 P CA 1.537 64.705 63.100 0.114 0.000 0.837 140 P CB 0.059 31.810 31.700 0.086 0.000 0.786 141 E N 0.164 120.440 120.200 0.127 0.000 2.505 141 E HA 0.027 4.376 4.350 -0.001 0.000 0.197 141 E C 0.167 176.810 176.600 0.073 0.000 1.111 141 E CA 0.092 56.542 56.400 0.083 0.000 0.887 141 E CB -0.614 29.115 29.700 0.049 0.000 0.913 141 E HN 0.120 nan 8.360 nan 0.000 0.517 142 V N 3.000 122.967 119.914 0.088 0.000 2.334 142 V HA 0.041 4.161 4.120 -0.001 0.000 0.267 142 V C 0.798 176.903 176.094 0.019 0.000 1.040 142 V CA -0.222 62.110 62.300 0.053 0.000 0.866 142 V CB 0.667 32.541 31.823 0.084 0.000 1.019 142 V HN 0.248 nan 8.190 nan 0.000 0.468 143 E N 2.475 122.651 120.200 -0.040 0.000 2.501 143 E HA 0.132 4.482 4.350 -0.001 0.000 0.200 143 E C 0.472 176.977 176.600 -0.159 0.000 1.016 143 E CA -0.226 56.120 56.400 -0.090 0.000 0.921 143 E CB 0.494 30.134 29.700 -0.099 0.000 1.034 143 E HN 0.689 nan 8.360 nan 0.000 0.468 144 T N -1.882 112.587 114.554 -0.142 0.000 2.895 144 T HA 0.269 4.619 4.350 -0.001 0.000 0.283 144 T C 0.669 175.361 174.700 -0.013 0.000 1.014 144 T CA -0.848 61.184 62.100 -0.114 0.000 1.037 144 T CB 1.629 70.410 68.868 -0.145 0.000 1.006 144 T HN -0.261 nan 8.240 nan 0.000 0.468 145 N N 0.914 119.655 118.700 0.067 0.000 2.309 145 N HA 0.125 4.865 4.740 -0.001 0.000 0.182 145 N C 0.575 176.158 175.510 0.122 0.000 1.018 145 N CA 0.768 53.924 53.050 0.176 0.000 0.876 145 N CB -0.325 38.369 38.487 0.344 0.000 0.972 145 N HN 0.915 nan 8.380 nan 0.000 0.434 146 A N -0.125 122.607 122.820 -0.147 0.000 2.340 146 A HA 0.678 4.998 4.320 -0.001 0.000 0.331 146 A C -0.614 176.772 177.584 -0.330 0.000 1.140 146 A CA -0.474 51.204 52.037 -0.599 0.000 0.801 146 A CB 1.639 19.838 19.000 -1.335 0.000 1.234 146 A HN -0.091 nan 8.150 nan 0.000 0.469 147 V N 1.893 121.536 119.914 -0.451 0.000 2.656 147 V HA 0.479 4.599 4.120 -0.001 0.000 0.307 147 V C -1.062 174.669 176.094 -0.605 0.000 1.051 147 V CA -0.515 61.508 62.300 -0.462 0.000 0.893 147 V CB 1.672 33.125 31.823 -0.617 0.000 0.999 147 V HN 0.839 nan 8.190 nan 0.000 0.426 148 L N 5.654 126.576 121.223 -0.503 0.000 2.298 148 L HA 0.676 5.016 4.340 -0.001 0.000 0.284 148 L C -0.522 176.024 176.870 -0.541 0.000 1.013 148 L CA 0.013 54.383 54.840 -0.784 0.000 0.824 148 L CB 1.147 42.672 42.059 -0.889 0.000 1.221 148 L HN 0.771 nan 8.230 nan 0.000 0.418 149 M N 5.667 124.986 119.600 -0.469 0.000 2.205 149 M HA 0.696 5.175 4.480 -0.001 0.000 0.344 149 M C -1.625 174.561 176.300 -0.189 0.000 1.085 149 M CA -0.508 54.645 55.300 -0.244 0.000 1.001 149 M CB 1.345 33.925 32.600 -0.034 0.000 1.626 149 M HN 0.461 nan 8.290 nan 0.000 0.442 150 V N 3.588 123.388 119.914 -0.189 0.000 2.760 150 V HA 0.381 4.501 4.120 -0.001 0.000 0.309 150 V C -0.787 175.263 176.094 -0.073 0.000 1.077 150 V CA -1.121 61.097 62.300 -0.136 0.000 0.910 150 V CB 2.151 33.813 31.823 -0.267 0.000 1.008 150 V HN 0.725 nan 8.190 nan 0.000 0.424 151 D N 2.646 123.049 120.400 0.005 0.000 2.382 151 D HA 0.137 4.777 4.640 -0.001 0.000 0.240 151 D C 0.455 176.785 176.300 0.049 0.000 1.146 151 D CA -0.100 53.925 54.000 0.042 0.000 0.897 151 D CB 0.929 41.776 40.800 0.078 0.000 1.197 151 D HN 0.815 nan 8.370 nan 0.000 0.432 152 D N 0.273 120.714 120.400 0.068 0.000 2.841 152 D HA -0.055 4.585 4.640 -0.001 0.000 0.244 152 D C 0.036 176.396 176.300 0.100 0.000 1.228 152 D CA -0.182 53.868 54.000 0.083 0.000 0.872 152 D CB -0.291 40.562 40.800 0.088 0.000 1.082 152 D HN 0.362 nan 8.370 nan 0.000 0.457 153 D N -1.932 118.528 120.400 0.100 0.000 2.640 153 D HA 0.003 4.643 4.640 -0.001 0.000 0.282 153 D C -0.653 175.707 176.300 0.100 0.000 1.558 153 D CA -0.207 53.846 54.000 0.089 0.000 0.820 153 D CB -0.332 40.507 40.800 0.066 0.000 1.243 153 D HN -0.083 nan 8.370 nan 0.000 0.456 154 T N 1.381 116.011 114.554 0.127 0.000 2.861 154 T HA 0.503 4.853 4.350 -0.001 0.000 0.287 154 T C -1.193 173.627 174.700 0.201 0.000 1.003 154 T CA -0.640 61.541 62.100 0.135 0.000 0.977 154 T CB 2.092 71.039 68.868 0.132 0.000 0.996 154 T HN 0.117 nan 8.240 nan 0.000 0.448 155 L N 4.961 126.245 121.223 0.101 0.000 2.345 155 L HA 0.639 4.979 4.340 -0.001 0.000 0.274 155 L C -1.316 175.526 176.870 -0.045 0.000 0.999 155 L CA -0.734 54.102 54.840 -0.007 0.000 0.849 155 L CB 0.158 42.107 42.059 -0.183 0.000 1.220 155 L HN 0.607 nan 8.230 nan 0.000 0.422 156 I N 4.271 124.892 120.570 0.086 0.000 2.312 156 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 156 I C 0.701 176.876 176.117 0.097 0.000 1.008 156 I CA -0.482 60.838 61.300 0.034 0.000 1.226 156 I CB 1.467 39.525 38.000 0.097 0.000 1.371 156 I HN 0.784 nan 8.210 nan 0.000 0.468 157 S N 4.662 120.373 115.700 0.018 0.000 2.558 157 S HA 0.066 4.536 4.470 -0.001 0.000 0.291 157 S C 1.422 176.150 174.600 0.212 0.000 1.306 157 S CA -0.120 58.151 58.200 0.119 0.000 1.056 157 S CB 1.205 64.449 63.200 0.073 0.000 0.836 157 S HN 0.776 nan 8.310 nan 0.000 0.504 158 A N 2.592 125.554 122.820 0.236 0.000 1.948 158 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 158 A C 2.253 179.953 177.584 0.193 0.000 1.177 158 A CA 2.061 54.205 52.037 0.177 0.000 0.636 158 A CB -1.112 17.950 19.000 0.104 0.000 0.815 158 A HN 0.884 nan 8.150 nan 0.000 0.449 159 Q N 0.103 120.011 119.800 0.179 0.000 2.135 159 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 159 Q C 1.588 177.741 176.000 0.254 0.000 0.981 159 Q CA 1.810 57.713 55.803 0.167 0.000 0.856 159 Q CB -0.269 28.622 28.738 0.254 0.000 0.902 159 Q HN 0.659 nan 8.270 nan 0.000 0.425 160 D N -0.466 120.086 120.400 0.254 0.000 2.183 160 D HA -0.053 4.586 4.640 -0.001 0.000 0.203 160 D C 1.794 178.381 176.300 0.478 0.000 0.969 160 D CA 0.693 54.868 54.000 0.293 0.000 0.842 160 D CB 0.126 40.879 40.800 -0.079 0.000 0.957 160 D HN 0.250 nan 8.370 nan 0.000 0.484 161 L N 0.386 121.860 121.223 0.419 0.000 2.044 161 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 161 L C 2.610 179.720 176.870 0.399 0.000 1.075 161 L CA 0.571 55.727 54.840 0.527 0.000 0.747 161 L CB -0.483 41.842 42.059 0.442 0.000 0.903 161 L HN -0.097 nan 8.230 nan 0.000 0.435 162 V N -0.149 119.969 119.914 0.341 0.000 2.287 162 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 162 V C 2.284 178.550 176.094 0.287 0.000 1.053 162 V CA 2.103 64.588 62.300 0.310 0.000 1.027 162 V CB -0.657 31.309 31.823 0.239 0.000 0.646 162 V HN 0.353 nan 8.190 nan 0.000 0.447 163 F N 1.495 121.538 119.950 0.156 0.000 2.113 163 F HA -0.033 4.494 4.527 -0.001 0.000 0.297 163 F C 2.268 178.144 175.800 0.127 0.000 1.103 163 F CA 1.229 59.305 58.000 0.127 0.000 1.248 163 F CB -0.732 38.359 39.000 0.151 0.000 0.999 163 F HN 0.059 nan 8.300 nan 0.000 0.475 164 A N 0.059 122.904 122.820 0.041 0.000 1.902 164 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 164 A C 2.163 179.563 177.584 -0.307 0.000 1.181 164 A CA 1.564 53.537 52.037 -0.107 0.000 0.623 164 A CB -1.675 17.513 19.000 0.314 0.000 0.818 164 A HN 0.513 nan 8.150 nan 0.000 0.443 165 F N 1.973 121.507 119.950 -0.693 0.000 2.171 165 F HA -0.152 4.375 4.527 -0.001 0.000 0.300 165 F C 2.618 178.242 175.800 -0.293 0.000 1.090 165 F CA 1.682 59.093 58.000 -0.982 0.000 1.293 165 F CB -0.506 37.922 39.000 -0.954 0.000 1.013 165 F HN 0.306 nan 8.300 nan 0.000 0.486 166 S N 0.010 115.490 115.700 -0.368 0.000 2.453 166 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 166 S C 2.018 176.435 174.600 -0.305 0.000 1.005 166 S CA 0.993 58.985 58.200 -0.346 0.000 0.949 166 S CB -0.724 62.400 63.200 -0.126 0.000 0.774 166 S HN 0.329 nan 8.310 nan 0.000 0.510 167 I N 0.117 120.499 120.570 -0.314 0.000 2.400 167 I HA 0.052 4.222 4.170 -0.001 0.000 0.248 167 I C 2.177 178.286 176.117 -0.013 0.000 1.109 167 I CA 0.616 61.812 61.300 -0.173 0.000 1.425 167 I CB -1.381 36.459 38.000 -0.265 0.000 1.094 167 I HN 0.510 nan 8.210 nan 0.000 0.425 168 W N 2.613 123.785 121.300 -0.213 0.000 2.342 168 W HA -0.254 4.406 4.660 -0.001 0.000 0.297 168 W C 2.435 178.874 176.519 -0.135 0.000 1.213 168 W CA 1.592 58.879 57.345 -0.096 0.000 1.251 168 W CB -0.300 29.091 29.460 -0.115 0.000 1.136 168 W HN 0.188 nan 8.180 nan 0.000 0.526 169 Q N -0.427 119.158 119.800 -0.357 0.000 2.291 169 Q HA -0.211 4.129 4.340 -0.001 0.000 0.205 169 Q C 1.907 177.580 176.000 -0.545 0.000 0.970 169 Q CA 1.441 56.919 55.803 -0.542 0.000 0.876 169 Q CB -0.231 28.272 28.738 -0.391 0.000 0.935 169 Q HN 0.533 nan 8.270 nan 0.000 0.455 170 Q N -1.072 118.426 119.800 -0.503 0.000 2.319 170 Q HA 0.083 4.423 4.340 -0.001 0.000 0.202 170 Q C -0.526 174.776 176.000 -1.164 0.000 0.896 170 Q CA 0.193 55.551 55.803 -0.741 0.000 0.942 170 Q CB 0.753 29.060 28.738 -0.717 0.000 1.083 170 Q HN 0.222 nan 8.270 nan 0.000 0.510 171 F N -1.351 118.383 119.950 -0.361 0.000 2.599 171 F HA 0.284 4.811 4.527 -0.000 0.000 0.367 171 F C -2.223 173.303 175.800 -0.458 0.000 1.517 171 F CA -1.655 56.174 58.000 -0.285 0.000 1.090 171 F CB 1.178 40.088 39.000 -0.149 0.000 1.758 171 F HN -0.094 nan 8.300 nan 0.000 0.550 172 P HA -0.185 nan 4.420 nan 0.000 0.218 172 P C 1.200 178.421 177.300 -0.132 0.000 1.146 172 P CA 1.615 64.139 63.100 -0.961 0.000 0.813 172 P CB 0.139 31.336 31.700 -0.838 0.000 0.778 173 D N -1.923 118.491 120.400 0.023 0.000 2.349 173 D HA -0.063 4.577 4.640 -0.001 0.000 0.224 173 D C 0.571 177.092 176.300 0.368 0.000 1.029 173 D CA 0.518 54.670 54.000 0.252 0.000 0.879 173 D CB -0.385 40.542 40.800 0.213 0.000 0.906 173 D HN 0.251 nan 8.370 nan 0.000 0.528 174 Q N -0.251 119.718 119.800 0.281 0.000 2.297 174 Q HA 0.544 4.883 4.340 -0.001 0.000 0.269 174 Q C -0.300 175.899 176.000 0.331 0.000 1.051 174 Q CA -0.935 55.012 55.803 0.239 0.000 0.869 174 Q CB 2.676 31.501 28.738 0.144 0.000 1.346 174 Q HN 0.084 nan 8.270 nan 0.000 0.457 175 I N 2.526 123.226 120.570 0.217 0.000 2.322 175 I HA 0.139 4.309 4.170 -0.001 0.000 0.292 175 I C -0.483 175.764 176.117 0.217 0.000 1.060 175 I CA -0.335 61.116 61.300 0.251 0.000 1.309 175 I CB 0.317 38.367 38.000 0.084 0.000 1.415 175 I HN 0.300 nan 8.210 nan 0.000 0.492 176 I N 6.279 127.025 120.570 0.294 0.000 2.297 176 I HA 0.508 4.678 4.170 -0.001 0.000 0.291 176 I C 0.683 176.800 176.117 0.000 0.000 1.033 176 I CA 0.089 61.481 61.300 0.154 0.000 1.253 176 I CB 0.521 38.662 38.000 0.236 0.000 1.396 176 I HN 0.637 nan 8.210 nan 0.000 0.476 177 G N 4.482 113.193 108.800 -0.147 0.000 2.788 177 G HA2 0.597 4.557 3.960 -0.001 0.000 0.293 177 G HA3 0.597 4.557 3.960 -0.001 0.000 0.293 177 G C -0.648 173.999 174.900 -0.422 0.000 1.392 177 G CA -0.338 44.540 45.100 -0.370 0.000 0.810 177 G HN 0.253 nan 8.290 nan 0.000 0.508 178 F N -0.827 119.244 119.950 0.202 0.000 2.704 178 F HA 0.342 4.869 4.527 -0.001 0.000 0.304 178 F C 0.715 176.700 175.800 0.307 0.000 1.094 178 F CA -0.349 57.813 58.000 0.269 0.000 1.275 178 F CB 1.020 40.126 39.000 0.177 0.000 1.073 178 F HN 0.067 nan 8.300 nan 0.000 0.586 179 V N 4.135 124.206 119.914 0.261 0.000 2.304 179 V HA 0.346 4.466 4.120 -0.001 0.000 0.278 179 V C -2.336 173.716 176.094 -0.069 0.000 1.018 179 V CA -1.712 60.641 62.300 0.090 0.000 0.814 179 V CB 1.065 32.944 31.823 0.093 0.000 1.021 179 V HN -0.128 nan 8.190 nan 0.000 0.440 180 P HA 0.632 nan 4.420 nan 0.000 0.290 180 P C -0.916 176.257 177.300 -0.212 0.000 1.275 180 P CA -0.634 62.205 63.100 -0.434 0.000 0.841 180 P CB 2.159 33.189 31.700 -1.118 0.000 1.042 181 R N 1.193 121.649 120.500 -0.073 0.000 2.781 181 R HA 0.532 4.871 4.340 -0.001 0.000 0.269 181 R C -0.285 176.012 176.300 -0.005 0.000 1.025 181 R CA -0.718 55.338 56.100 -0.073 0.000 0.914 181 R CB 2.416 32.648 30.300 -0.114 0.000 1.236 181 R HN 0.590 nan 8.270 nan 0.000 0.465 182 K N 0.780 121.126 120.400 -0.090 0.000 2.439 182 K HA 0.420 4.739 4.320 -0.001 0.000 0.260 182 K C -1.280 175.322 176.600 0.003 0.000 1.032 182 K CA -0.563 55.746 56.287 0.035 0.000 0.882 182 K CB 2.181 34.737 32.500 0.094 0.000 1.420 182 K HN 0.746 nan 8.250 nan 0.000 0.455 183 H N -0.705 118.394 119.070 0.049 0.000 2.572 183 H HA 0.649 5.205 4.556 -0.000 0.000 0.359 183 H C -0.656 174.799 175.328 0.212 0.000 1.134 183 H CA -0.707 55.392 56.048 0.085 0.000 1.187 183 H CB 1.610 31.383 29.762 0.018 0.000 1.597 183 H HN 0.510 nan 8.280 nan 0.000 0.524 184 V N -0.102 119.866 119.914 0.090 0.000 3.141 184 V HA 0.759 4.879 4.120 -0.001 0.000 0.312 184 V C -0.400 175.834 176.094 0.234 0.000 1.157 184 V CA -0.905 61.433 62.300 0.063 0.000 1.041 184 V CB 1.684 33.517 31.823 0.018 0.000 1.071 184 V HN 0.840 nan 8.190 nan 0.000 0.441 185 S N -0.523 115.273 115.700 0.159 0.000 2.548 185 S HA 0.753 5.222 4.470 -0.001 0.000 0.276 185 S C 0.284 174.895 174.600 0.018 0.000 1.129 185 S CA 0.263 58.522 58.200 0.098 0.000 0.931 185 S CB 2.056 65.320 63.200 0.107 0.000 1.068 185 S HN 1.246 nan 8.310 nan 0.000 0.480 186 T N -0.215 114.327 114.554 -0.019 0.000 3.057 186 T HA 0.277 4.627 4.350 -0.001 0.000 0.254 186 T C 0.625 175.302 174.700 -0.037 0.000 0.965 186 T CA -0.064 62.023 62.100 -0.021 0.000 0.978 186 T CB -0.009 68.852 68.868 -0.011 0.000 1.169 186 T HN 0.476 nan 8.240 nan 0.000 0.489 187 S N 1.975 117.640 115.700 -0.058 0.000 2.422 187 S HA 0.601 5.071 4.470 -0.001 0.000 0.298 187 S C 0.446 174.985 174.600 -0.103 0.000 1.118 187 S CA -0.322 57.841 58.200 -0.063 0.000 1.083 187 S CB -0.212 62.956 63.200 -0.054 0.000 0.971 187 S HN 0.763 nan 8.310 nan 0.000 0.478 188 S N 3.046 118.701 115.700 -0.075 0.000 3.225 188 S HA 0.353 4.823 4.470 -0.001 0.000 0.378 188 S C 1.517 176.040 174.600 -0.129 0.000 1.190 188 S CA 0.519 58.670 58.200 -0.082 0.000 1.104 188 S CB -1.005 62.170 63.200 -0.042 0.000 0.795 188 S HN 1.998 nan 8.310 nan 0.000 0.517 189 G N 2.017 110.682 108.800 -0.225 0.000 2.241 189 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.244 189 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.244 189 G C 0.207 174.803 174.900 -0.506 0.000 0.998 189 G CA 0.193 45.119 45.100 -0.290 0.000 0.621 189 G HN 0.925 nan 8.290 nan 0.000 0.519 190 I N 1.592 121.898 120.570 -0.440 0.000 2.312 190 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 190 I C -0.073 175.819 176.117 -0.374 0.000 1.008 190 I CA -1.043 60.061 61.300 -0.326 0.000 1.226 190 I CB 0.708 38.637 38.000 -0.118 0.000 1.371 190 I HN 0.034 nan 8.210 nan 0.000 0.468 191 Y N 4.073 124.441 120.300 0.113 0.000 2.419 191 Y HA 0.486 5.036 4.550 -0.001 0.000 0.328 191 Y C 0.579 176.573 175.900 0.156 0.000 1.162 191 Y CA -0.537 57.658 58.100 0.158 0.000 1.174 191 Y CB 1.689 40.276 38.460 0.213 0.000 1.228 191 Y HN 0.432 nan 8.280 nan 0.000 0.473 192 S N 1.462 117.364 115.700 0.338 0.000 2.568 192 S HA 0.481 4.951 4.470 -0.001 0.000 0.293 192 S C -1.807 172.975 174.600 0.303 0.000 1.089 192 S CA -0.577 57.782 58.200 0.265 0.000 0.945 192 S CB 0.610 63.912 63.200 0.170 0.000 1.077 192 S HN 0.532 nan 8.310 nan 0.000 0.485 193 Y N 2.418 122.824 120.300 0.177 0.000 2.323 193 Y HA 0.679 5.229 4.550 -0.001 0.000 0.331 193 Y C 0.351 176.344 175.900 0.156 0.000 1.092 193 Y CA 0.671 58.877 58.100 0.177 0.000 1.150 193 Y CB 1.072 39.631 38.460 0.166 0.000 1.200 193 Y HN 0.917 nan 8.280 nan 0.000 0.472 194 G N 2.104 110.648 108.800 -0.426 0.000 2.428 194 G HA2 0.455 4.414 3.960 -0.001 0.000 0.304 194 G HA3 0.455 4.414 3.960 -0.001 0.000 0.304 194 G C -1.156 173.573 174.900 -0.285 0.000 1.303 194 G CA -0.296 44.662 45.100 -0.237 0.000 0.825 194 G HN 1.042 nan 8.290 nan 0.000 0.484 195 G N -1.388 107.338 108.800 -0.125 0.000 3.211 195 G HA2 0.561 4.520 3.960 -0.001 0.000 0.167 195 G HA3 0.561 4.520 3.960 -0.001 0.000 0.167 195 G C 0.777 175.693 174.900 0.026 0.000 1.212 195 G CA 0.286 45.371 45.100 -0.025 0.000 0.928 195 G HN 1.245 nan 8.290 nan 0.000 0.607 196 F N 0.457 120.353 119.950 -0.090 0.000 2.771 196 F HA 0.198 4.725 4.527 -0.001 0.000 0.299 196 F C 1.650 177.413 175.800 -0.060 0.000 1.177 196 F CA 0.891 58.850 58.000 -0.069 0.000 1.450 196 F CB 0.034 38.998 39.000 -0.060 0.000 1.114 196 F HN 0.267 nan 8.300 nan 0.000 0.587 197 E N 1.460 121.278 120.200 -0.636 0.000 2.435 197 E HA 0.138 4.487 4.350 -0.001 0.000 0.195 197 E C 0.365 176.786 176.600 -0.298 0.000 1.029 197 E CA 0.321 56.357 56.400 -0.606 0.000 0.865 197 E CB -0.197 29.215 29.700 -0.480 0.000 0.833 197 E HN 0.469 nan 8.360 nan 0.000 0.510 198 L N 1.429 122.533 121.223 -0.200 0.000 2.343 198 L HA 0.297 4.637 4.340 -0.001 0.000 0.275 198 L C 0.334 177.144 176.870 -0.101 0.000 1.056 198 L CA -1.320 53.446 54.840 -0.123 0.000 0.804 198 L CB 1.024 43.030 42.059 -0.087 0.000 1.203 198 L HN -0.028 nan 8.230 nan 0.000 0.440 199 Q N 1.276 121.025 119.800 -0.085 0.000 2.369 199 Q HA -0.036 4.304 4.340 -0.001 0.000 0.295 199 Q C 0.002 175.947 176.000 -0.091 0.000 1.075 199 Q CA 0.527 56.284 55.803 -0.077 0.000 0.941 199 Q CB 0.703 29.400 28.738 -0.068 0.000 1.260 199 Q HN 0.580 nan 8.270 nan 0.000 0.417 200 T N 4.941 119.439 114.554 -0.093 0.000 2.853 200 T HA 0.187 4.536 4.350 -0.001 0.000 0.298 200 T C -1.602 172.979 174.700 -0.199 0.000 0.978 200 T CA -1.070 60.947 62.100 -0.139 0.000 1.152 200 T CB 0.441 69.239 68.868 -0.116 0.000 0.914 200 T HN 0.630 nan 8.240 nan 0.000 0.539 201 P HA 0.136 nan 4.420 nan 0.000 0.221 201 P C 1.075 178.129 177.300 -0.410 0.000 1.155 201 P CA 0.198 63.073 63.100 -0.375 0.000 0.812 201 P CB -0.392 30.952 31.700 -0.592 0.000 0.801 202 G N 1.737 110.221 108.800 -0.527 0.000 2.825 202 G HA2 0.014 3.974 3.960 -0.001 0.000 0.241 202 G HA3 0.014 3.974 3.960 -0.001 0.000 0.241 202 G C -1.500 173.282 174.900 -0.197 0.000 1.239 202 G CA -0.397 44.477 45.100 -0.377 0.000 0.859 202 G HN 0.117 nan 8.290 nan 0.000 0.598 203 P HA -0.027 nan 4.420 nan 0.000 0.199 203 P C 1.743 179.005 177.300 -0.063 0.000 1.085 203 P CA 1.851 64.904 63.100 -0.078 0.000 0.924 203 P CB -0.114 31.553 31.700 -0.056 0.000 0.736 204 G N -1.430 107.340 108.800 -0.050 0.000 2.593 204 G HA2 0.067 4.027 3.960 -0.001 0.000 0.212 204 G HA3 0.067 4.027 3.960 -0.001 0.000 0.212 204 G C 0.515 175.395 174.900 -0.034 0.000 1.934 204 G CA 0.005 45.083 45.100 -0.037 0.000 0.861 204 G HN 0.185 nan 8.290 nan 0.000 0.629 205 N N 0.728 119.415 118.700 -0.022 0.000 2.364 205 N HA 0.380 5.119 4.740 -0.001 0.000 0.264 205 N C 1.090 176.593 175.510 -0.012 0.000 1.263 205 N CA 0.581 53.623 53.050 -0.012 0.000 0.959 205 N CB 0.035 38.521 38.487 -0.001 0.000 1.204 205 N HN 0.698 nan 8.380 nan 0.000 0.550 206 G N 0.172 108.975 108.800 0.004 0.000 2.566 206 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.308 206 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.308 206 G C -0.350 174.553 174.900 0.005 0.000 1.317 206 G CA 0.576 45.686 45.100 0.017 0.000 0.930 206 G HN 0.702 nan 8.290 nan 0.000 0.547 207 D N -1.435 118.980 120.400 0.025 0.000 2.621 207 D HA 0.670 5.310 4.640 -0.001 0.000 0.255 207 D C -0.018 176.287 176.300 0.007 0.000 1.122 207 D CA -0.348 53.660 54.000 0.013 0.000 1.096 207 D CB 1.174 42.011 40.800 0.062 0.000 1.282 207 D HN 0.431 nan 8.370 nan 0.000 0.619 208 Q N -0.425 119.372 119.800 -0.005 0.000 2.511 208 Q HA 0.374 4.714 4.340 -0.001 0.000 0.289 208 Q C -1.292 174.787 176.000 0.133 0.000 1.021 208 Q CA -0.818 54.983 55.803 -0.003 0.000 0.785 208 Q CB 2.327 30.965 28.738 -0.167 0.000 1.472 208 Q HN 0.630 nan 8.270 nan 0.000 0.411 209 Y N -2.399 117.963 120.300 0.104 0.000 2.524 209 Y HA 0.651 5.200 4.550 -0.001 0.000 0.347 209 Y C 0.090 176.058 175.900 0.113 0.000 1.005 209 Y CA -0.909 57.230 58.100 0.065 0.000 1.025 209 Y CB 1.596 40.021 38.460 -0.058 0.000 1.275 209 Y HN 0.532 nan 8.280 nan 0.000 0.460 210 S N 1.704 117.492 115.700 0.146 0.000 2.819 210 S HA 0.552 5.022 4.470 -0.001 0.000 0.249 210 S C -0.365 174.251 174.600 0.027 0.000 1.030 210 S CA -0.277 57.903 58.200 -0.033 0.000 1.052 210 S CB -0.203 62.913 63.200 -0.141 0.000 1.017 210 S HN 0.719 nan 8.310 nan 0.000 0.576 211 M N 0.903 120.599 119.600 0.159 0.000 2.578 211 M HA 0.496 4.975 4.480 -0.001 0.000 0.276 211 M C -2.002 174.379 176.300 0.134 0.000 1.245 211 M CA -0.579 54.791 55.300 0.118 0.000 0.871 211 M CB 2.724 35.385 32.600 0.101 0.000 1.722 211 M HN -0.098 nan 8.290 nan 0.000 0.473 212 V N 2.889 122.852 119.914 0.082 0.000 2.482 212 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 212 V C -0.426 175.695 176.094 0.044 0.000 1.026 212 V CA -0.744 61.583 62.300 0.045 0.000 0.856 212 V CB 1.879 33.736 31.823 0.057 0.000 1.001 212 V HN 0.692 nan 8.190 nan 0.000 0.424 213 L N 5.622 126.877 121.223 0.054 0.000 2.513 213 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 213 L C 1.838 178.741 176.870 0.056 0.000 1.187 213 L CA 0.006 54.883 54.840 0.061 0.000 0.895 213 L CB 0.534 42.641 42.059 0.080 0.000 1.147 213 L HN 0.785 nan 8.230 nan 0.000 0.483 214 I N -0.212 120.379 120.570 0.036 0.000 2.850 214 I HA -0.062 4.108 4.170 -0.001 0.000 0.266 214 I C 1.780 177.960 176.117 0.105 0.000 1.257 214 I CA 1.190 62.540 61.300 0.083 0.000 1.465 214 I CB -0.487 37.525 38.000 0.020 0.000 1.091 214 I HN 0.734 nan 8.210 nan 0.000 0.467 215 G N 1.286 110.129 108.800 0.071 0.000 2.882 215 G HA2 0.348 4.307 3.960 -0.001 0.000 0.206 215 G HA3 0.348 4.307 3.960 -0.001 0.000 0.206 215 G C 0.658 175.593 174.900 0.059 0.000 1.155 215 G CA 0.434 45.569 45.100 0.059 0.000 0.800 215 G HN 0.663 nan 8.290 nan 0.000 0.524 216 A N 0.127 122.990 122.820 0.073 0.000 3.330 216 A HA 0.615 4.935 4.320 -0.001 0.000 0.256 216 A C -0.069 177.540 177.584 0.041 0.000 1.185 216 A CA 0.259 52.373 52.037 0.128 0.000 0.940 216 A CB -0.116 19.043 19.000 0.266 0.000 1.397 216 A HN 0.987 nan 8.150 nan 0.000 0.678 217 S N -0.798 114.848 115.700 -0.090 0.000 2.615 217 S HA 0.871 5.341 4.470 -0.001 0.000 0.269 217 S C -1.227 173.190 174.600 -0.306 0.000 1.161 217 S CA -0.704 57.420 58.200 -0.126 0.000 0.817 217 S CB 1.130 64.381 63.200 0.085 0.000 1.131 217 S HN 0.502 nan 8.310 nan 0.000 0.467 218 F N 2.000 121.906 119.950 -0.074 0.000 2.467 218 F HA 0.781 5.307 4.527 -0.001 0.000 0.336 218 F C -0.462 175.347 175.800 0.016 0.000 1.123 218 F CA -0.655 57.206 58.000 -0.230 0.000 0.964 218 F CB 1.714 40.579 39.000 -0.225 0.000 1.136 218 F HN 0.730 nan 8.300 nan 0.000 0.447 219 F N 0.858 120.836 119.950 0.046 0.000 2.631 219 F HA 0.455 4.982 4.527 -0.001 0.000 0.308 219 F C -0.747 175.248 175.800 0.325 0.000 1.097 219 F CA -1.510 56.681 58.000 0.320 0.000 0.952 219 F CB 0.846 40.014 39.000 0.280 0.000 1.307 219 F HN 0.298 nan 8.300 nan 0.000 0.450 220 N N 1.388 120.659 118.700 0.953 0.000 2.411 220 N HA -0.039 4.700 4.740 -0.001 0.000 0.261 220 N C 1.124 176.887 175.510 0.422 0.000 1.248 220 N CA 0.951 54.377 53.050 0.627 0.000 0.885 220 N CB 1.326 40.021 38.487 0.346 0.000 1.062 220 N HN 0.882 nan 8.380 nan 0.000 0.471 221 S N 3.307 119.132 115.700 0.209 0.000 2.507 221 S HA -0.063 4.407 4.470 -0.001 0.000 0.235 221 S C 1.264 175.961 174.600 0.162 0.000 0.988 221 S CA 0.744 59.046 58.200 0.170 0.000 0.944 221 S CB 0.032 63.274 63.200 0.071 0.000 0.762 221 S HN 0.597 nan 8.310 nan 0.000 0.526 222 K N -0.279 120.149 120.400 0.047 0.000 2.504 222 K HA 0.073 4.392 4.320 -0.001 0.000 0.195 222 K C 0.917 177.502 176.600 -0.025 0.000 1.036 222 K CA 0.568 56.835 56.287 -0.034 0.000 0.984 222 K CB -0.193 32.227 32.500 -0.133 0.000 0.788 222 K HN 0.426 nan 8.250 nan 0.000 0.488 223 Y N 0.725 121.132 120.300 0.178 0.000 2.337 223 Y HA -0.067 4.483 4.550 -0.001 0.000 0.293 223 Y C 1.772 177.784 175.900 0.186 0.000 1.123 223 Y CA 0.554 58.733 58.100 0.130 0.000 1.201 223 Y CB -0.253 38.257 38.460 0.083 0.000 1.011 223 Y HN -0.034 nan 8.280 nan 0.000 0.545 224 L N -0.420 121.031 121.223 0.381 0.000 2.079 224 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 224 L C 2.179 179.217 176.870 0.280 0.000 1.081 224 L CA 1.619 56.653 54.840 0.323 0.000 0.752 224 L CB -0.500 41.721 42.059 0.271 0.000 0.896 224 L HN 0.237 nan 8.230 nan 0.000 0.433 225 E N -0.022 120.298 120.200 0.200 0.000 2.028 225 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 225 E C 2.066 178.763 176.600 0.162 0.000 0.988 225 E CA 0.962 57.446 56.400 0.140 0.000 0.799 225 E CB -0.163 29.591 29.700 0.090 0.000 0.755 225 E HN 0.181 nan 8.360 nan 0.000 0.447 226 L N 0.691 122.024 121.223 0.183 0.000 2.127 226 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 226 L C 1.991 178.998 176.870 0.228 0.000 1.089 226 L CA 1.542 56.497 54.840 0.192 0.000 0.757 226 L CB -0.625 41.568 42.059 0.223 0.000 0.899 226 L HN 0.120 nan 8.230 nan 0.000 0.434 227 F N -0.001 120.037 119.950 0.146 0.000 2.102 227 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 227 F C 2.394 178.320 175.800 0.210 0.000 1.105 227 F CA 1.660 59.745 58.000 0.143 0.000 1.239 227 F CB -0.371 38.705 39.000 0.125 0.000 0.991 227 F HN 0.184 nan 8.300 nan 0.000 0.474 228 Q N 0.776 120.634 119.800 0.097 0.000 2.181 228 Q HA -0.187 4.152 4.340 -0.001 0.000 0.205 228 Q C 1.902 177.920 176.000 0.030 0.000 0.980 228 Q CA 1.563 57.361 55.803 -0.008 0.000 0.862 228 Q CB -0.570 28.182 28.738 0.024 0.000 0.905 228 Q HN 0.503 nan 8.270 nan 0.000 0.429 229 K N 0.348 120.771 120.400 0.038 0.000 2.487 229 K HA 0.022 4.342 4.320 -0.001 0.000 0.192 229 K C 0.469 177.074 176.600 0.010 0.000 1.027 229 K CA -0.032 56.278 56.287 0.038 0.000 1.054 229 K CB 0.327 32.860 32.500 0.055 0.000 0.824 229 K HN 0.153 nan 8.250 nan 0.000 0.510 230 Q N 0.871 120.626 119.800 -0.075 0.000 2.417 230 Q HA 0.159 4.499 4.340 -0.001 0.000 0.241 230 Q C -2.330 173.514 176.000 -0.261 0.000 1.008 230 Q CA -2.121 53.579 55.803 -0.171 0.000 0.901 230 Q CB -0.234 28.319 28.738 -0.309 0.000 1.259 230 Q HN -0.049 nan 8.270 nan 0.000 0.489 231 P HA -0.091 nan 4.420 nan 0.000 0.264 231 P C -0.037 177.084 177.300 -0.298 0.000 1.179 231 P CA 0.514 63.470 63.100 -0.240 0.000 0.763 231 P CB 0.492 32.008 31.700 -0.306 0.000 0.806 232 A N 4.341 127.079 122.820 -0.137 0.000 1.908 232 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 232 A C 2.172 179.689 177.584 -0.113 0.000 1.181 232 A CA 2.246 54.254 52.037 -0.049 0.000 0.627 232 A CB -1.646 17.345 19.000 -0.016 0.000 0.818 232 A HN 0.570 nan 8.150 nan 0.000 0.445 233 A N -0.595 122.131 122.820 -0.157 0.000 1.948 233 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 233 A C 2.242 179.710 177.584 -0.194 0.000 1.177 233 A CA 2.061 54.002 52.037 -0.159 0.000 0.636 233 A CB -0.993 17.896 19.000 -0.186 0.000 0.815 233 A HN 0.460 nan 8.150 nan 0.000 0.449 234 V N -0.392 119.336 119.914 -0.310 0.000 2.295 234 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 234 V C 2.449 178.419 176.094 -0.207 0.000 1.049 234 V CA 2.096 64.209 62.300 -0.312 0.000 1.024 234 V CB -1.091 30.483 31.823 -0.415 0.000 0.648 234 V HN 0.667 nan 8.190 nan 0.000 0.447 235 H N 0.458 119.454 119.070 -0.123 0.000 2.352 235 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 235 H C 2.402 177.711 175.328 -0.031 0.000 1.097 235 H CA 1.755 57.758 56.048 -0.074 0.000 1.311 235 H CB -0.695 28.994 29.762 -0.122 0.000 1.377 235 H HN 0.459 nan 8.280 nan 0.000 0.504 236 A N 1.414 124.272 122.820 0.063 0.000 1.865 236 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 236 A C 2.566 180.164 177.584 0.022 0.000 1.191 236 A CA 1.641 53.695 52.037 0.029 0.000 0.623 236 A CB -0.985 18.013 19.000 -0.004 0.000 0.826 236 A HN 0.305 nan 8.150 nan 0.000 0.444 237 L N 0.065 121.284 121.223 -0.007 0.000 2.013 237 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 237 L C 2.147 179.037 176.870 0.035 0.000 1.073 237 L CA 1.909 56.750 54.840 0.003 0.000 0.753 237 L CB -0.462 41.560 42.059 -0.063 0.000 0.890 237 L HN 0.407 nan 8.230 nan 0.000 0.432 238 I N -0.342 120.259 120.570 0.050 0.000 2.226 238 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 238 I C 2.182 178.332 176.117 0.055 0.000 1.100 238 I CA 1.348 62.691 61.300 0.072 0.000 1.374 238 I CB -1.576 36.515 38.000 0.151 0.000 1.057 238 I HN 0.338 nan 8.210 nan 0.000 0.413 239 D N 0.651 121.085 120.400 0.057 0.000 2.117 239 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 239 D C 2.053 178.361 176.300 0.013 0.000 0.982 239 D CA 0.945 54.963 54.000 0.029 0.000 0.828 239 D CB -0.224 40.592 40.800 0.027 0.000 0.967 239 D HN 0.460 nan 8.370 nan 0.000 0.464 240 E N 0.514 120.727 120.200 0.022 0.000 2.209 240 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 240 E C 1.486 178.090 176.600 0.007 0.000 0.993 240 E CA 1.668 58.078 56.400 0.017 0.000 0.819 240 E CB 0.199 29.922 29.700 0.040 0.000 0.745 240 E HN 0.380 nan 8.360 nan 0.000 0.477 241 T N -3.645 110.919 114.554 0.018 0.000 2.959 241 T HA 0.060 4.409 4.350 -0.001 0.000 0.254 241 T C 0.708 175.403 174.700 -0.009 0.000 1.003 241 T CA -0.102 61.998 62.100 0.001 0.000 0.950 241 T CB 0.495 69.382 68.868 0.032 0.000 1.090 241 T HN -0.017 nan 8.240 nan 0.000 0.503 242 Q N 1.223 121.019 119.800 -0.005 0.000 2.461 242 Q HA -0.153 4.187 4.340 -0.001 0.000 0.273 242 Q C -0.391 175.605 176.000 -0.006 0.000 1.163 242 Q CA 0.852 56.645 55.803 -0.017 0.000 0.929 242 Q CB -1.865 26.846 28.738 -0.046 0.000 1.334 242 Q HN 0.721 nan 8.270 nan 0.000 0.499 243 N N -1.013 117.686 118.700 -0.002 0.000 3.157 243 N HA 0.261 5.001 4.740 -0.001 0.000 0.291 243 N C 0.143 175.637 175.510 -0.026 0.000 1.515 243 N CA 0.273 53.316 53.050 -0.012 0.000 0.807 243 N CB 0.747 39.215 38.487 -0.032 0.000 1.672 243 N HN 0.380 nan 8.380 nan 0.000 0.592 244 c N 0.608 119.170 118.600 -0.064 0.000 3.943 244 c HA -0.145 4.424 4.570 -0.001 0.000 0.295 244 c C 1.137 175.198 174.090 -0.049 0.000 1.465 244 c CA 0.616 56.901 56.329 -0.074 0.000 2.038 244 c CB -2.702 39.752 42.510 -0.093 0.000 1.299 244 c HN 0.766 nan 8.230 nan 0.000 0.709 245 D N 1.353 121.729 120.400 -0.041 0.000 2.194 245 D HA -0.103 4.536 4.640 -0.001 0.000 0.204 245 D C 1.328 177.558 176.300 -0.116 0.000 0.964 245 D CA 1.555 55.516 54.000 -0.066 0.000 0.846 245 D CB -0.507 40.246 40.800 -0.079 0.000 0.962 245 D HN 0.740 nan 8.370 nan 0.000 0.490 246 D N 1.320 121.674 120.400 -0.078 0.000 2.234 246 D HA -0.100 4.540 4.640 -0.001 0.000 0.205 246 D C 2.302 178.579 176.300 -0.039 0.000 0.962 246 D CA 0.253 54.208 54.000 -0.075 0.000 0.855 246 D CB -0.693 40.095 40.800 -0.020 0.000 0.951 246 D HN 0.316 nan 8.370 nan 0.000 0.500 247 I N 0.948 121.510 120.570 -0.012 0.000 2.252 247 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 247 I C 2.576 178.697 176.117 0.006 0.000 1.102 247 I CA 1.034 62.352 61.300 0.030 0.000 1.385 247 I CB -0.378 37.617 38.000 -0.009 0.000 1.064 247 I HN 0.048 nan 8.210 nan 0.000 0.414 248 A N 1.101 123.889 122.820 -0.053 0.000 1.851 248 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 248 A C 2.370 179.992 177.584 0.063 0.000 1.195 248 A CA 1.605 53.644 52.037 0.004 0.000 0.622 248 A CB -0.607 18.467 19.000 0.123 0.000 0.831 248 A HN 0.261 nan 8.150 nan 0.000 0.444 249 M N 0.165 119.732 119.600 -0.056 0.000 2.108 249 M HA -0.190 4.290 4.480 -0.001 0.000 0.257 249 M C 1.871 178.070 176.300 -0.169 0.000 1.071 249 M CA 1.467 56.661 55.300 -0.176 0.000 1.093 249 M CB -1.653 30.724 32.600 -0.372 0.000 1.345 249 M HN 0.492 nan 8.290 nan 0.000 0.403 250 N N -0.394 118.257 118.700 -0.082 0.000 2.120 250 N HA -0.133 4.607 4.740 -0.001 0.000 0.188 250 N C 1.705 177.191 175.510 -0.040 0.000 1.024 250 N CA 1.219 54.229 53.050 -0.066 0.000 0.852 250 N CB -0.226 38.266 38.487 0.008 0.000 1.003 250 N HN 0.189 nan 8.380 nan 0.000 0.424 251 F N 1.956 121.787 119.950 -0.199 0.000 2.046 251 F HA -0.124 4.403 4.527 -0.001 0.000 0.297 251 F C 2.531 178.145 175.800 -0.310 0.000 1.123 251 F CA 0.703 58.536 58.000 -0.278 0.000 1.199 251 F CB -1.043 37.788 39.000 -0.282 0.000 0.972 251 F HN -0.018 nan 8.300 nan 0.000 0.474 252 L N -0.478 120.735 121.223 -0.015 0.000 2.021 252 L HA -0.262 4.077 4.340 -0.001 0.000 0.215 252 L C 2.175 178.989 176.870 -0.094 0.000 1.074 252 L CA 1.501 56.314 54.840 -0.044 0.000 0.760 252 L CB -0.575 41.522 42.059 0.063 0.000 0.889 252 L HN -0.010 nan 8.230 nan 0.000 0.433 253 V N -0.452 119.320 119.914 -0.237 0.000 2.237 253 V HA -0.306 3.813 4.120 -0.001 0.000 0.245 253 V C 2.677 178.714 176.094 -0.096 0.000 1.046 253 V CA 2.396 64.503 62.300 -0.322 0.000 1.007 253 V CB -0.907 30.597 31.823 -0.531 0.000 0.638 253 V HN 0.653 nan 8.190 nan 0.000 0.445 254 T N -0.452 114.014 114.554 -0.147 0.000 2.803 254 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 254 T C 2.026 176.653 174.700 -0.121 0.000 1.052 254 T CA 1.662 63.678 62.100 -0.140 0.000 1.136 254 T CB -0.210 68.517 68.868 -0.234 0.000 0.864 254 T HN 0.455 nan 8.240 nan 0.000 0.467 255 R N -0.419 119.994 120.500 -0.145 0.000 2.115 255 R HA -0.056 4.283 4.340 -0.001 0.000 0.230 255 R C 2.521 178.809 176.300 -0.020 0.000 1.111 255 R CA 1.353 57.378 56.100 -0.126 0.000 0.976 255 R CB -0.459 29.733 30.300 -0.180 0.000 0.870 255 R HN 0.545 nan 8.270 nan 0.000 0.445 256 H N 0.536 119.588 119.070 -0.030 0.000 2.428 256 H HA -0.033 4.523 4.556 -0.001 0.000 0.296 256 H C 1.578 176.935 175.328 0.047 0.000 1.062 256 H CA 1.901 57.978 56.048 0.047 0.000 1.350 256 H CB 0.460 30.320 29.762 0.162 0.000 1.403 256 H HN 0.280 nan 8.280 nan 0.000 0.533 257 T N -3.965 110.662 114.554 0.121 0.000 3.023 257 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 257 T C 1.674 176.368 174.700 -0.011 0.000 1.050 257 T CA 0.867 63.010 62.100 0.072 0.000 1.088 257 T CB 0.114 69.079 68.868 0.163 0.000 0.946 257 T HN 0.426 nan 8.240 nan 0.000 0.480 258 G N 1.715 110.493 108.800 -0.036 0.000 2.159 258 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.256 258 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.256 258 G C -0.042 174.825 174.900 -0.055 0.000 0.977 258 G CA 0.512 45.575 45.100 -0.062 0.000 0.652 258 G HN 0.737 nan 8.290 nan 0.000 0.531 259 K N -0.010 120.367 120.400 -0.038 0.000 2.303 259 K HA 0.591 4.911 4.320 -0.001 0.000 0.233 259 K C -2.784 173.776 176.600 -0.068 0.000 1.046 259 K CA -2.430 53.834 56.287 -0.038 0.000 0.895 259 K CB 1.248 33.749 32.500 0.002 0.000 1.220 259 K HN -0.097 nan 8.250 nan 0.000 0.470 260 P HA -0.067 nan 4.420 nan 0.000 0.266 260 P C 0.257 177.518 177.300 -0.064 0.000 1.195 260 P CA 0.265 63.304 63.100 -0.102 0.000 0.768 260 P CB 0.605 32.238 31.700 -0.112 0.000 0.838 261 S N 1.425 117.076 115.700 -0.083 0.000 2.400 261 S HA 0.002 4.472 4.470 -0.001 0.000 0.232 261 S C 1.060 175.658 174.600 -0.004 0.000 1.025 261 S CA 0.942 59.100 58.200 -0.070 0.000 0.993 261 S CB -0.726 62.410 63.200 -0.106 0.000 0.808 261 S HN 0.638 nan 8.310 nan 0.000 0.478 262 G N -0.242 108.592 108.800 0.057 0.000 2.708 262 G HA2 0.697 4.657 3.960 -0.001 0.000 0.289 262 G HA3 0.697 4.657 3.960 -0.001 0.000 0.289 262 G C -1.607 173.405 174.900 0.186 0.000 1.416 262 G CA -1.063 44.106 45.100 0.116 0.000 0.829 262 G HN 0.256 nan 8.290 nan 0.000 0.480 263 I N 0.267 120.918 120.570 0.135 0.000 2.498 263 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 263 I C -1.238 174.950 176.117 0.118 0.000 1.032 263 I CA -0.709 60.668 61.300 0.128 0.000 1.073 263 I CB 2.420 40.347 38.000 -0.122 0.000 1.251 263 I HN 0.403 nan 8.210 nan 0.000 0.426 264 F N 7.669 127.558 119.950 -0.102 0.000 2.424 264 F HA 0.482 5.009 4.527 -0.001 0.000 0.356 264 F C -0.576 175.176 175.800 -0.079 0.000 1.110 264 F CA -0.632 57.211 58.000 -0.263 0.000 1.161 264 F CB 0.888 39.500 39.000 -0.646 0.000 1.115 264 F HN 0.036 nan 8.300 nan 0.000 0.507 265 V N 7.422 127.084 119.914 -0.421 0.000 2.334 265 V HA 0.210 4.330 4.120 -0.001 0.000 0.281 265 V C 0.016 175.840 176.094 -0.450 0.000 1.016 265 V CA -1.136 60.965 62.300 -0.330 0.000 0.832 265 V CB 1.195 32.988 31.823 -0.049 0.000 0.999 265 V HN 0.674 nan 8.190 nan 0.000 0.439 266 K N 7.860 127.877 120.400 -0.639 0.000 2.412 266 K HA 0.196 4.516 4.320 -0.001 0.000 0.284 266 K C -2.192 174.429 176.600 0.034 0.000 1.046 266 K CA -1.185 54.859 56.287 -0.405 0.000 0.999 266 K CB 0.734 33.074 32.500 -0.267 0.000 0.941 266 K HN 0.412 nan 8.250 nan 0.000 0.474 267 P HA 0.024 nan 4.420 nan 0.000 0.276 267 P C 0.085 177.362 177.300 -0.037 0.000 1.235 267 P CA -0.222 62.853 63.100 -0.041 0.000 0.772 267 P CB 0.978 32.558 31.700 -0.200 0.000 0.871 268 I N 2.478 123.028 120.570 -0.032 0.000 2.852 268 I HA 0.035 4.205 4.170 -0.001 0.000 0.264 268 I C 0.704 176.778 176.117 -0.071 0.000 1.179 268 I CA 1.084 62.344 61.300 -0.066 0.000 1.480 268 I CB -0.516 37.420 38.000 -0.107 0.000 1.111 268 I HN 0.396 nan 8.210 nan 0.000 0.441 269 N N 0.726 119.385 118.700 -0.067 0.000 2.827 269 N HA 0.247 4.987 4.740 -0.001 0.000 0.240 269 N C -1.277 174.175 175.510 -0.097 0.000 1.352 269 N CA -0.158 52.853 53.050 -0.065 0.000 0.760 269 N CB 0.592 39.060 38.487 -0.031 0.000 1.426 269 N HN -0.015 nan 8.380 nan 0.000 0.561 270 M N 3.067 122.607 119.600 -0.101 0.000 2.259 270 M HA 0.605 5.085 4.480 -0.001 0.000 0.304 270 M C -1.691 174.582 176.300 -0.045 0.000 1.019 270 M CA -0.610 54.629 55.300 -0.102 0.000 0.922 270 M CB 1.556 34.069 32.600 -0.146 0.000 1.600 270 M HN -0.003 nan 8.290 nan 0.000 0.433 271 V N 4.270 124.163 119.914 -0.036 0.000 2.680 271 V HA 0.485 4.605 4.120 -0.001 0.000 0.309 271 V C -0.475 175.631 176.094 0.020 0.000 1.052 271 V CA -0.914 61.380 62.300 -0.011 0.000 0.908 271 V CB 2.075 33.880 31.823 -0.031 0.000 1.001 271 V HN 0.864 nan 8.190 nan 0.000 0.431 272 N N 3.479 122.206 118.700 0.044 0.000 2.425 272 N HA 0.380 5.119 4.740 -0.001 0.000 0.268 272 N C 0.017 175.566 175.510 0.065 0.000 0.991 272 N CA -0.379 52.714 53.050 0.072 0.000 0.931 272 N CB 1.696 40.247 38.487 0.107 0.000 1.130 272 N HN 0.659 nan 8.380 nan 0.000 0.493 273 L N 2.850 124.108 121.223 0.058 0.000 2.653 273 L HA 0.159 4.499 4.340 -0.001 0.000 0.231 273 L C 1.763 178.653 176.870 0.033 0.000 1.153 273 L CA -0.076 54.788 54.840 0.040 0.000 0.933 273 L CB -0.039 42.041 42.059 0.034 0.000 1.175 273 L HN 0.577 nan 8.230 nan 0.000 0.473 274 E N 1.217 121.447 120.200 0.050 0.000 2.132 274 E HA -0.334 4.016 4.350 -0.001 0.000 0.218 274 E C 1.807 178.387 176.600 -0.034 0.000 1.058 274 E CA 1.993 58.402 56.400 0.015 0.000 0.882 274 E CB -0.009 29.745 29.700 0.090 0.000 0.774 274 E HN 0.475 nan 8.360 nan 0.000 0.467 275 K N 0.369 120.761 120.400 -0.014 0.000 2.148 275 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 275 K C 0.964 177.545 176.600 -0.031 0.000 1.050 275 K CA 0.672 56.935 56.287 -0.040 0.000 0.942 275 K CB 0.031 32.516 32.500 -0.025 0.000 0.724 275 K HN -0.030 nan 8.250 nan 0.000 0.446 276 E N 1.337 121.530 120.200 -0.011 0.000 2.773 276 E HA 0.017 4.366 4.350 -0.001 0.000 0.302 276 E C -0.771 175.827 176.600 -0.004 0.000 1.574 276 E CA 0.277 56.675 56.400 -0.004 0.000 1.775 276 E CB 0.198 29.902 29.700 0.007 0.000 1.413 276 E HN -0.005 nan 8.360 nan 0.000 0.471 277 T N -1.247 113.296 114.554 -0.019 0.000 2.932 277 T HA 0.561 4.911 4.350 -0.001 0.000 0.318 277 T C -0.850 173.838 174.700 -0.019 0.000 1.265 277 T CA -0.201 61.891 62.100 -0.014 0.000 1.036 277 T CB 0.718 69.572 68.868 -0.024 0.000 1.209 277 T HN 0.212 nan 8.240 nan 0.000 0.484 278 N N 0.626 119.324 118.700 -0.004 0.000 2.499 278 N HA 0.723 5.463 4.740 -0.001 0.000 0.281 278 N C 0.833 176.342 175.510 -0.002 0.000 1.098 278 N CA 0.207 53.255 53.050 -0.004 0.000 0.979 278 N CB 0.946 39.435 38.487 0.005 0.000 1.121 278 N HN 1.584 nan 8.380 nan 0.000 0.466 279 G N -0.668 108.132 108.800 0.000 0.000 2.342 279 G HA2 0.129 4.088 3.960 -0.001 0.000 0.220 279 G HA3 0.129 4.088 3.960 -0.001 0.000 0.220 279 G C -0.330 174.615 174.900 0.074 0.000 1.243 279 G CA -0.243 44.875 45.100 0.030 0.000 1.083 279 G HN 1.944 nan 8.290 nan 0.000 0.500 280 Y N 0.102 120.341 120.300 -0.101 0.000 2.411 280 Y HA 0.589 5.138 4.550 -0.001 0.000 0.333 280 Y C 1.745 177.612 175.900 -0.055 0.000 1.186 280 Y CA 0.582 58.644 58.100 -0.064 0.000 1.381 280 Y CB 1.511 39.954 38.460 -0.027 0.000 1.273 280 Y HN 0.906 nan 8.280 nan 0.000 0.546 281 S N 3.073 118.669 115.700 -0.174 0.000 2.442 281 S HA 0.173 4.643 4.470 -0.001 0.000 0.236 281 S C 0.720 175.100 174.600 -0.367 0.000 1.007 281 S CA 1.007 59.033 58.200 -0.291 0.000 0.965 281 S CB -1.248 61.787 63.200 -0.275 0.000 0.773 281 S HN 1.701 nan 8.310 nan 0.000 0.504 282 G N -0.284 108.217 108.800 -0.500 0.000 2.627 282 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.680 282 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.680 282 G C -0.069 174.787 174.900 -0.074 0.000 1.341 282 G CA -0.063 44.802 45.100 -0.390 0.000 0.835 282 G HN 0.171 nan 8.290 nan 0.000 0.643 283 M N 1.493 121.134 119.600 0.068 0.000 2.108 283 M HA 0.046 4.525 4.480 -0.001 0.000 0.261 283 M C 2.303 178.456 176.300 -0.246 0.000 1.066 283 M CA 2.779 58.102 55.300 0.038 0.000 1.107 283 M CB -0.380 32.286 32.600 0.110 0.000 1.356 283 M HN 0.892 nan 8.290 nan 0.000 0.406 284 W N -1.144 119.777 121.300 -0.631 0.000 2.848 284 W HA -0.093 4.567 4.660 -0.001 0.000 0.241 284 W C 0.651 176.777 176.519 -0.654 0.000 1.289 284 W CA 0.554 57.161 57.345 -1.231 0.000 1.396 284 W CB -1.443 27.391 29.460 -1.043 0.000 1.138 284 W HN 0.333 nan 8.180 nan 0.000 0.677 285 H N 1.102 119.831 119.070 -0.569 0.000 2.563 285 H HA 0.116 4.672 4.556 -0.001 0.000 0.264 285 H C 1.676 176.911 175.328 -0.155 0.000 0.957 285 H CA 1.047 56.812 56.048 -0.472 0.000 1.173 285 H CB -0.140 29.282 29.762 -0.566 0.000 1.420 285 H HN 0.118 nan 8.280 nan 0.000 0.551 286 R N 1.263 121.757 120.500 -0.010 0.000 2.623 286 R HA 0.353 4.693 4.340 -0.001 0.000 0.271 286 R C 1.540 177.906 176.300 0.111 0.000 1.043 286 R CA 0.559 56.691 56.100 0.053 0.000 1.083 286 R CB -0.423 29.910 30.300 0.055 0.000 0.974 286 R HN 0.337 nan 8.270 nan 0.000 0.436 287 A N 1.595 124.472 122.820 0.096 0.000 1.873 287 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 287 A C 1.614 179.283 177.584 0.142 0.000 1.193 287 A CA 1.979 54.085 52.037 0.116 0.000 0.629 287 A CB -0.248 18.796 19.000 0.074 0.000 0.826 287 A HN 0.950 nan 8.150 nan 0.000 0.447 288 E N -0.481 119.778 120.200 0.099 0.000 2.403 288 E HA 0.114 4.463 4.350 -0.001 0.000 0.187 288 E C 0.958 177.601 176.600 0.072 0.000 1.073 288 E CA 0.632 57.077 56.400 0.075 0.000 0.888 288 E CB -0.945 28.763 29.700 0.012 0.000 1.035 288 E HN 0.802 nan 8.360 nan 0.000 0.471 289 H N 0.710 119.782 119.070 0.005 0.000 2.269 289 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 289 H C 0.961 176.189 175.328 -0.167 0.000 1.058 289 H CA 2.005 57.980 56.048 -0.121 0.000 1.246 289 H CB -0.369 29.266 29.762 -0.212 0.000 1.376 289 H HN 0.198 nan 8.280 nan 0.000 0.503 290 F N -0.317 119.582 119.950 -0.085 0.000 2.095 290 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 290 F C 2.561 178.310 175.800 -0.086 0.000 1.104 290 F CA 0.937 58.853 58.000 -0.140 0.000 1.232 290 F CB -0.820 38.250 39.000 0.118 0.000 0.987 290 F HN 0.207 nan 8.300 nan 0.000 0.475 291 L N 0.134 121.461 121.223 0.174 0.000 2.079 291 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 291 L C 2.402 179.305 176.870 0.055 0.000 1.081 291 L CA 1.748 56.658 54.840 0.118 0.000 0.752 291 L CB -1.031 41.085 42.059 0.095 0.000 0.896 291 L HN 0.226 nan 8.230 nan 0.000 0.433 292 Q N -1.383 118.397 119.800 -0.034 0.000 2.224 292 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 292 Q C 2.283 178.265 176.000 -0.031 0.000 0.970 292 Q CA 1.104 56.869 55.803 -0.063 0.000 0.865 292 Q CB 0.108 28.774 28.738 -0.119 0.000 0.922 292 Q HN 0.443 nan 8.270 nan 0.000 0.445 293 R N -0.919 119.457 120.500 -0.207 0.000 2.075 293 R HA 0.009 4.349 4.340 -0.001 0.000 0.226 293 R C 2.400 178.672 176.300 -0.047 0.000 1.114 293 R CA 1.199 57.103 56.100 -0.326 0.000 0.972 293 R CB -0.059 29.654 30.300 -0.978 0.000 0.869 293 R HN 0.116 nan 8.270 nan 0.000 0.437 294 S N 0.629 116.392 115.700 0.105 0.000 2.382 294 S HA -0.199 4.271 4.470 -0.001 0.000 0.228 294 S C 1.585 176.298 174.600 0.190 0.000 1.027 294 S CA 1.307 59.641 58.200 0.224 0.000 0.991 294 S CB -0.385 62.953 63.200 0.231 0.000 0.823 294 S HN 0.395 nan 8.310 nan 0.000 0.469 295 Y N 1.678 121.999 120.300 0.035 0.000 2.081 295 Y HA -0.310 4.240 4.550 -0.001 0.000 0.280 295 Y C 2.546 178.447 175.900 0.002 0.000 1.163 295 Y CA 1.373 59.484 58.100 0.018 0.000 1.135 295 Y CB -0.977 37.478 38.460 -0.010 0.000 0.970 295 Y HN 0.265 nan 8.280 nan 0.000 0.498 296 c N 0.673 119.258 118.600 -0.025 0.000 2.413 296 c HA -0.219 4.350 4.570 -0.001 0.000 0.276 296 c C 2.793 176.764 174.090 -0.198 0.000 1.236 296 c CA 1.380 57.602 56.329 -0.177 0.000 1.735 296 c CB -1.482 40.981 42.510 -0.079 0.000 2.031 296 c HN 0.674 nan 8.230 nan 0.000 0.474 297 I N 1.404 121.943 120.570 -0.051 0.000 2.151 297 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 297 I C 2.257 178.402 176.117 0.046 0.000 1.080 297 I CA 1.584 62.899 61.300 0.025 0.000 1.339 297 I CB -0.637 37.483 38.000 0.199 0.000 1.039 297 I HN 0.472 nan 8.210 nan 0.000 0.409 298 N N 0.649 119.381 118.700 0.054 0.000 2.188 298 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 298 N C 1.846 177.314 175.510 -0.070 0.000 1.018 298 N CA 1.000 54.092 53.050 0.070 0.000 0.858 298 N CB -0.215 38.304 38.487 0.053 0.000 0.989 298 N HN 0.272 nan 8.380 nan 0.000 0.426 299 K N 1.332 121.573 120.400 -0.265 0.000 2.057 299 K HA 0.010 4.329 4.320 -0.001 0.000 0.207 299 K C 2.160 178.633 176.600 -0.212 0.000 1.049 299 K CA 0.521 56.619 56.287 -0.315 0.000 0.931 299 K CB -0.394 31.787 32.500 -0.532 0.000 0.714 299 K HN 0.220 nan 8.250 nan 0.000 0.440 300 L N 0.341 121.418 121.223 -0.242 0.000 2.093 300 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 300 L C 2.331 179.261 176.870 0.100 0.000 1.085 300 L CA 0.521 55.216 54.840 -0.241 0.000 0.755 300 L CB -0.394 41.164 42.059 -0.835 0.000 0.904 300 L HN -0.131 nan 8.230 nan 0.000 0.435 301 V N 0.142 120.160 119.914 0.173 0.000 2.490 301 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 301 V C 2.120 178.308 176.094 0.156 0.000 1.061 301 V CA 1.836 64.294 62.300 0.264 0.000 1.064 301 V CB -0.682 31.304 31.823 0.273 0.000 0.670 301 V HN 0.472 nan 8.190 nan 0.000 0.461 302 N N 0.105 118.840 118.700 0.059 0.000 2.135 302 N HA -0.002 4.737 4.740 -0.001 0.000 0.186 302 N C 1.711 177.204 175.510 -0.028 0.000 1.027 302 N CA 1.347 54.403 53.050 0.009 0.000 0.849 302 N CB -0.282 38.182 38.487 -0.037 0.000 1.002 302 N HN 0.406 nan 8.380 nan 0.000 0.425 303 I N -0.595 119.915 120.570 -0.101 0.000 2.179 303 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 303 I C 1.162 177.147 176.117 -0.220 0.000 1.088 303 I CA 1.239 62.405 61.300 -0.223 0.000 1.357 303 I CB -0.242 37.521 38.000 -0.395 0.000 1.051 303 I HN 0.153 nan 8.210 nan 0.000 0.409 304 Y N 0.110 120.417 120.300 0.012 0.000 2.511 304 Y HA -0.015 4.535 4.550 -0.001 0.000 0.279 304 Y C 0.526 176.448 175.900 0.036 0.000 1.157 304 Y CA 0.088 58.213 58.100 0.042 0.000 1.300 304 Y CB -0.435 38.096 38.460 0.118 0.000 1.052 304 Y HN 0.170 nan 8.280 nan 0.000 0.529 305 D N 0.300 120.791 120.400 0.152 0.000 2.746 305 D HA -0.048 4.591 4.640 -0.001 0.000 0.241 305 D C -0.030 176.336 176.300 0.112 0.000 1.140 305 D CA 1.501 55.562 54.000 0.103 0.000 0.707 305 D CB -1.052 39.787 40.800 0.065 0.000 1.034 305 D HN 0.609 nan 8.370 nan 0.000 0.423 306 G N 0.070 108.953 108.800 0.137 0.000 2.368 306 G HA2 0.336 4.296 3.960 -0.001 0.000 0.301 306 G HA3 0.336 4.296 3.960 -0.001 0.000 0.301 306 G C -1.095 173.817 174.900 0.020 0.000 1.640 306 G CA -0.603 44.544 45.100 0.078 0.000 0.941 306 G HN 0.142 nan 8.290 nan 0.000 0.695 307 M N 3.189 122.746 119.600 -0.072 0.000 2.151 307 M HA 0.321 4.801 4.480 -0.001 0.000 0.349 307 M C -1.006 175.027 176.300 -0.444 0.000 1.284 307 M CA -2.680 52.418 55.300 -0.336 0.000 1.173 307 M CB 0.974 33.313 32.600 -0.435 0.000 1.469 307 M HN 0.509 nan 8.290 nan 0.000 0.439 308 P HA 0.071 nan 4.420 nan 0.000 0.228 308 P C 0.183 177.117 177.300 -0.610 0.000 1.166 308 P CA 0.274 63.024 63.100 -0.584 0.000 0.812 308 P CB 0.315 31.630 31.700 -0.642 0.000 0.857 309 L N 0.886 121.602 121.223 -0.846 0.000 2.593 309 L HA -0.007 4.332 4.340 -0.001 0.000 0.287 309 L C 0.642 177.195 176.870 -0.527 0.000 1.243 309 L CA 0.771 55.196 54.840 -0.692 0.000 0.890 309 L CB -0.385 41.164 42.059 -0.851 0.000 1.134 309 L HN -0.034 nan 8.230 nan 0.000 0.502 310 K N 2.908 123.065 120.400 -0.405 0.000 2.324 310 K HA 0.460 4.780 4.320 -0.001 0.000 0.253 310 K C -1.221 175.182 176.600 -0.327 0.000 0.932 310 K CA -0.869 55.225 56.287 -0.322 0.000 0.799 310 K CB 1.785 34.165 32.500 -0.200 0.000 1.154 310 K HN 0.134 nan 8.250 nan 0.000 0.425 311 Y N 0.673 120.907 120.300 -0.112 0.000 2.326 311 Y HA 0.268 4.817 4.550 -0.000 0.000 0.333 311 Y C 0.864 176.599 175.900 -0.275 0.000 1.240 311 Y CA 0.275 58.263 58.100 -0.187 0.000 1.365 311 Y CB 1.434 39.808 38.460 -0.144 0.000 1.289 311 Y HN 0.516 nan 8.280 nan 0.000 0.548 312 S N 0.996 116.525 115.700 -0.284 0.000 2.537 312 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 312 S C -0.832 173.472 174.600 -0.494 0.000 1.142 312 S CA -0.908 57.042 58.200 -0.416 0.000 0.870 312 S CB 0.625 63.493 63.200 -0.553 0.000 1.112 312 S HN 0.751 nan 8.310 nan 0.000 0.466 313 N N 2.899 121.512 118.700 -0.146 0.000 2.299 313 N HA 0.253 4.993 4.740 -0.001 0.000 0.246 313 N C -0.633 175.001 175.510 0.207 0.000 1.254 313 N CA -0.294 52.798 53.050 0.070 0.000 0.879 313 N CB -0.281 38.230 38.487 0.041 0.000 1.214 313 N HN 0.553 nan 8.380 nan 0.000 0.510 314 I N 1.283 121.989 120.570 0.226 0.000 2.396 314 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 314 I C 0.082 176.404 176.117 0.342 0.000 1.056 314 I CA -0.098 61.335 61.300 0.222 0.000 1.365 314 I CB 0.794 38.865 38.000 0.119 0.000 1.407 314 I HN 0.126 nan 8.210 nan 0.000 0.509 315 M N 8.367 128.110 119.600 0.238 0.000 2.134 315 M HA 0.519 4.999 4.480 -0.001 0.000 0.310 315 M C -1.368 174.969 176.300 0.061 0.000 0.966 315 M CA -0.383 55.029 55.300 0.186 0.000 0.922 315 M CB 1.111 33.860 32.600 0.247 0.000 1.537 315 M HN 0.427 nan 8.290 nan 0.000 0.424 316 I N 3.286 123.851 120.570 -0.008 0.000 2.331 316 I HA 0.372 4.542 4.170 -0.001 0.000 0.292 316 I C -0.096 176.100 176.117 0.131 0.000 0.998 316 I CA -0.264 61.085 61.300 0.082 0.000 1.267 316 I CB 1.858 39.917 38.000 0.098 0.000 1.386 316 I HN 0.656 nan 8.210 nan 0.000 0.476 317 S N 4.374 120.183 115.700 0.181 0.000 2.648 317 S HA 0.336 4.806 4.470 -0.001 0.000 0.305 317 S C -0.608 174.041 174.600 0.081 0.000 1.094 317 S CA -0.633 57.647 58.200 0.133 0.000 0.983 317 S CB 1.986 65.216 63.200 0.051 0.000 1.101 317 S HN 0.567 nan 8.310 nan 0.000 0.514 318 Q N 1.524 121.165 119.800 -0.266 0.000 2.307 318 Q HA 0.252 4.592 4.340 -0.001 0.000 0.259 318 Q C -1.073 174.877 176.000 -0.083 0.000 0.998 318 Q CA -0.366 55.076 55.803 -0.601 0.000 0.923 318 Q CB 0.267 28.437 28.738 -0.947 0.000 1.196 318 Q HN 0.584 nan 8.270 nan 0.000 0.416 319 F N 4.069 123.964 119.950 -0.091 0.000 2.571 319 F HA 0.170 4.697 4.527 -0.001 0.000 0.390 319 F C 1.203 176.997 175.800 -0.009 0.000 1.043 319 F CA 1.687 59.675 58.000 -0.021 0.000 1.164 319 F CB 0.079 39.073 39.000 -0.009 0.000 1.049 319 F HN 0.841 nan 8.300 nan 0.000 0.552 320 G N 4.922 113.420 108.800 -0.504 0.000 2.136 320 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.242 320 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.242 320 G C -0.475 174.424 174.900 -0.003 0.000 0.989 320 G CA 0.075 44.940 45.100 -0.392 0.000 0.682 320 G HN 0.926 nan 8.290 nan 0.000 0.522 321 F N 1.405 121.255 119.950 -0.167 0.000 2.828 321 F HA 0.575 5.101 4.527 -0.001 0.000 0.355 321 F C -2.408 173.331 175.800 -0.101 0.000 1.200 321 F CA -2.618 55.316 58.000 -0.110 0.000 1.062 321 F CB 1.726 40.641 39.000 -0.142 0.000 1.351 321 F HN -0.054 nan 8.300 nan 0.000 0.504 322 P HA -0.019 nan 4.420 nan 0.000 0.271 322 P C -1.037 176.239 177.300 -0.040 0.000 1.238 322 P CA 0.075 62.996 63.100 -0.298 0.000 0.794 322 P CB 0.311 31.861 31.700 -0.251 0.000 0.959 323 Y N 1.438 121.694 120.300 -0.075 0.000 2.811 323 Y HA 0.130 4.680 4.550 -0.000 0.000 0.334 323 Y C 1.171 177.040 175.900 -0.051 0.000 1.247 323 Y CA 0.732 58.806 58.100 -0.044 0.000 1.526 323 Y CB -0.618 37.829 38.460 -0.022 0.000 1.284 323 Y HN 0.672 nan 8.280 nan 0.000 0.586 324 A N 4.023 126.457 122.820 -0.643 0.000 2.783 324 A HA -0.337 3.983 4.320 -0.001 0.000 0.292 324 A C 1.116 178.513 177.584 -0.312 0.000 1.495 324 A CA 1.167 52.919 52.037 -0.476 0.000 0.787 324 A CB -2.392 16.236 19.000 -0.620 0.000 1.017 324 A HN 0.937 nan 8.150 nan 0.000 0.516 325 N N 0.527 119.126 118.700 -0.169 0.000 2.398 325 N HA -0.073 4.666 4.740 -0.001 0.000 0.188 325 N C 1.188 176.643 175.510 -0.093 0.000 1.122 325 N CA 1.085 54.054 53.050 -0.135 0.000 0.866 325 N CB -0.626 37.800 38.487 -0.102 0.000 0.970 325 N HN 0.901 nan 8.380 nan 0.000 0.462 326 H N -0.047 118.920 119.070 -0.172 0.000 2.482 326 H HA 0.104 4.659 4.556 -0.001 0.000 0.286 326 H C 0.404 175.719 175.328 -0.022 0.000 1.017 326 H CA 0.262 56.285 56.048 -0.041 0.000 1.322 326 H CB 0.025 29.800 29.762 0.023 0.000 1.426 326 H HN 0.391 nan 8.280 nan 0.000 0.546 327 K N 0.000 119.990 120.400 -0.684 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 327 K CA 0.000 56.034 56.287 -0.422 0.000 0.838 327 K CB 0.000 32.191 32.500 -0.516 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543