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 3a5z_1_D DATA FIRST_RESID 3 DATA SEQUENCE TYYSNDFRAG LKIMLDGEPY AVEASEFVKP GKGQAFARVK LRRLLTGTRV DATA SEQUENCE EKTFKSTDSA EGADVVDMNL TYLYNDGEFW HFMNNETFEQ LSADAKAIGD DATA SEQUENCE NAKWLLDQAE CIVTLWNGQP ISVTPPNFVE LEIVDTDPXX XXXXXXXXGK DATA SEQUENCE PATLSTGAVV KVPLFVQIGE VIKVDTRSGE YVSRV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.394 174.700 -0.509 0.000 1.109 3 T CA 0.000 61.958 62.100 -0.237 0.000 1.349 3 T CB 0.000 68.728 68.868 -0.234 0.000 0.612 4 Y N 0.120 120.355 120.300 -0.107 0.000 2.534 4 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 4 Y C -1.045 174.773 175.900 -0.137 0.000 1.031 4 Y CA -1.717 56.356 58.100 -0.045 0.000 1.022 4 Y CB 1.224 39.778 38.460 0.156 0.000 1.292 4 Y HN 0.077 nan 8.280 nan 0.000 0.459 5 Y N 0.525 120.832 120.300 0.012 0.000 2.361 5 Y HA 0.269 4.819 4.550 0.000 0.000 0.332 5 Y C 1.485 176.931 175.900 -0.756 0.000 1.101 5 Y CA -0.606 57.351 58.100 -0.238 0.000 1.137 5 Y CB 2.006 40.374 38.460 -0.153 0.000 1.207 5 Y HN 0.755 nan 8.280 nan 0.000 0.463 6 S N 1.589 116.849 115.700 -0.733 0.000 2.414 6 S HA -0.283 4.187 4.470 0.000 0.000 0.238 6 S C 1.389 175.472 174.600 -0.862 0.000 1.055 6 S CA 2.024 59.437 58.200 -1.312 0.000 1.174 6 S CB -0.291 62.645 63.200 -0.440 0.000 1.087 6 S HN 0.729 nan 8.310 nan 0.000 0.428 7 N N 1.290 119.801 118.700 -0.314 0.000 2.575 7 N HA -0.014 4.726 4.740 0.000 0.000 0.192 7 N C 0.085 175.551 175.510 -0.074 0.000 1.200 7 N CA 0.559 53.552 53.050 -0.095 0.000 0.897 7 N CB -0.119 38.388 38.487 0.035 0.000 0.990 7 N HN 0.442 nan 8.380 nan 0.000 0.449 8 D N -0.441 119.878 120.400 -0.135 0.000 2.398 8 D HA 0.064 4.704 4.640 0.000 0.000 0.210 8 D C 0.140 176.526 176.300 0.143 0.000 1.094 8 D CA -0.152 53.863 54.000 0.025 0.000 0.839 8 D CB 0.272 41.127 40.800 0.093 0.000 0.963 8 D HN -0.021 nan 8.370 nan 0.000 0.506 9 F N 2.420 122.386 119.950 0.026 0.000 2.496 9 F HA 0.218 4.745 4.527 0.000 0.000 0.344 9 F C 1.372 177.165 175.800 -0.013 0.000 1.155 9 F CA -0.334 57.646 58.000 -0.034 0.000 1.302 9 F CB 0.356 39.291 39.000 -0.107 0.000 1.159 9 F HN -0.124 nan 8.300 nan 0.000 0.595 10 R N 0.622 121.221 120.500 0.165 0.000 2.594 10 R HA 0.707 5.047 4.340 0.000 0.000 0.265 10 R C -1.281 175.031 176.300 0.020 0.000 1.070 10 R CA -1.219 54.932 56.100 0.084 0.000 0.909 10 R CB 0.919 31.267 30.300 0.080 0.000 1.243 10 R HN 0.668 nan 8.270 nan 0.000 0.455 11 A N 1.381 124.209 122.820 0.014 0.000 2.600 11 A HA 0.307 4.627 4.320 0.000 0.000 0.244 11 A C 1.530 179.099 177.584 -0.025 0.000 1.016 11 A CA 1.562 53.593 52.037 -0.011 0.000 0.778 11 A CB -0.881 18.119 19.000 -0.001 0.000 0.920 11 A HN 1.613 nan 8.150 nan 0.000 0.513 12 G N 0.991 109.761 108.800 -0.050 0.000 2.279 12 G HA2 -0.120 3.840 3.960 0.000 0.000 0.223 12 G HA3 -0.120 3.840 3.960 0.000 0.000 0.223 12 G C 0.250 175.098 174.900 -0.087 0.000 1.015 12 G CA 0.168 45.234 45.100 -0.056 0.000 0.621 12 G HN 1.746 nan 8.290 nan 0.000 0.506 13 L N 2.216 123.370 121.223 -0.116 0.000 2.513 13 L HA 0.477 4.817 4.340 0.000 0.000 0.272 13 L C 0.079 176.802 176.870 -0.246 0.000 1.187 13 L CA -0.071 54.648 54.840 -0.203 0.000 0.895 13 L CB 0.363 42.275 42.059 -0.245 0.000 1.147 13 L HN 0.098 nan 8.230 nan 0.000 0.483 14 K N 8.020 128.275 120.400 -0.241 0.000 2.268 14 K HA 0.411 4.731 4.320 0.000 0.000 0.276 14 K C -0.377 176.083 176.600 -0.234 0.000 1.080 14 K CA -0.211 55.959 56.287 -0.196 0.000 0.910 14 K CB 0.747 33.178 32.500 -0.115 0.000 1.163 14 K HN 0.723 nan 8.250 nan 0.000 0.465 15 I N -1.398 119.034 120.570 -0.230 0.000 3.023 15 I HA 0.537 4.707 4.170 0.000 0.000 0.312 15 I C -0.365 175.721 176.117 -0.051 0.000 1.056 15 I CA -1.199 59.984 61.300 -0.196 0.000 1.033 15 I CB 1.741 39.523 38.000 -0.362 0.000 1.233 15 I HN 0.088 nan 8.210 nan 0.000 0.462 16 M N 3.727 123.337 119.600 0.017 0.000 2.268 16 M HA 0.503 4.983 4.480 0.000 0.000 0.344 16 M C -1.337 175.020 176.300 0.096 0.000 1.106 16 M CA -0.443 54.917 55.300 0.100 0.000 1.010 16 M CB 1.410 34.097 32.600 0.146 0.000 1.649 16 M HN 0.471 nan 8.290 nan 0.000 0.443 17 L N 3.892 125.204 121.223 0.149 0.000 2.471 17 L HA 0.338 4.678 4.340 0.000 0.000 0.263 17 L C -0.548 176.412 176.870 0.149 0.000 0.985 17 L CA 0.288 55.167 54.840 0.065 0.000 0.868 17 L CB 0.974 42.865 42.059 -0.281 0.000 1.203 17 L HN 0.699 nan 8.230 nan 0.000 0.429 18 D N 3.441 123.910 120.400 0.116 0.000 2.716 18 D HA -0.189 4.451 4.640 0.000 0.000 0.239 18 D C 1.232 177.613 176.300 0.135 0.000 1.125 18 D CA 1.425 55.491 54.000 0.110 0.000 0.681 18 D CB -0.729 40.125 40.800 0.090 0.000 1.070 18 D HN 1.041 nan 8.370 nan 0.000 0.432 19 G N -0.345 108.550 108.800 0.159 0.000 2.304 19 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 19 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 19 G C 0.174 175.202 174.900 0.214 0.000 1.014 19 G CA 0.704 45.926 45.100 0.205 0.000 0.619 19 G HN 0.510 nan 8.290 nan 0.000 0.525 20 E N 2.302 122.560 120.200 0.097 0.000 2.277 20 E HA 0.455 4.806 4.350 0.000 0.000 0.274 20 E C -2.488 173.941 176.600 -0.285 0.000 1.022 20 E CA -1.851 54.443 56.400 -0.177 0.000 0.853 20 E CB 1.977 31.557 29.700 -0.201 0.000 1.086 20 E HN 0.263 nan 8.360 nan 0.000 0.397 21 P HA 0.185 nan 4.420 nan 0.000 0.288 21 P C -1.432 175.539 177.300 -0.548 0.000 1.267 21 P CA -0.171 62.533 63.100 -0.660 0.000 0.815 21 P CB 0.599 31.537 31.700 -1.271 0.000 0.989 22 Y N 0.460 120.578 120.300 -0.304 0.000 2.545 22 Y HA 0.609 5.159 4.550 0.000 0.000 0.348 22 Y C 0.069 175.827 175.900 -0.236 0.000 1.002 22 Y CA -0.996 56.961 58.100 -0.239 0.000 1.039 22 Y CB 2.109 40.455 38.460 -0.190 0.000 1.271 22 Y HN 0.425 nan 8.280 nan 0.000 0.467 23 A N 1.566 124.362 122.820 -0.040 0.000 2.330 23 A HA 0.704 5.024 4.320 0.000 0.000 0.313 23 A C -1.233 176.302 177.584 -0.082 0.000 1.124 23 A CA -0.726 51.254 52.037 -0.094 0.000 0.774 23 A CB 0.541 19.481 19.000 -0.099 0.000 1.198 23 A HN 0.519 nan 8.150 nan 0.000 0.465 24 V N 3.014 122.848 119.914 -0.134 0.000 2.637 24 V HA 0.094 4.214 4.120 0.000 0.000 0.296 24 V C 0.857 176.917 176.094 -0.057 0.000 1.046 24 V CA 0.526 62.755 62.300 -0.119 0.000 1.066 24 V CB 0.707 32.427 31.823 -0.172 0.000 0.968 24 V HN 1.091 nan 8.190 nan 0.000 0.483 25 E N 3.062 123.246 120.200 -0.027 0.000 2.256 25 E HA 0.490 4.840 4.350 0.000 0.000 0.198 25 E C 0.357 176.962 176.600 0.008 0.000 0.908 25 E CA 0.646 57.039 56.400 -0.011 0.000 0.915 25 E CB 0.870 30.566 29.700 -0.006 0.000 0.890 25 E HN 0.754 nan 8.360 nan 0.000 0.484 26 A N 0.823 123.657 122.820 0.024 0.000 2.589 26 A HA 0.556 4.876 4.320 0.000 0.000 0.296 26 A C -1.283 176.347 177.584 0.077 0.000 1.062 26 A CA -0.504 51.560 52.037 0.046 0.000 0.686 26 A CB 2.161 21.185 19.000 0.040 0.000 1.282 26 A HN -0.036 nan 8.150 nan 0.000 0.404 27 S N 0.118 115.878 115.700 0.099 0.000 2.557 27 S HA 0.686 5.156 4.470 0.000 0.000 0.291 27 S C -1.362 173.315 174.600 0.128 0.000 1.116 27 S CA -0.201 58.084 58.200 0.141 0.000 0.992 27 S CB 1.471 64.782 63.200 0.185 0.000 1.028 27 S HN 0.706 nan 8.310 nan 0.000 0.484 28 E N 2.559 122.841 120.200 0.136 0.000 2.218 28 E HA 0.425 4.775 4.350 0.000 0.000 0.263 28 E C -1.452 175.250 176.600 0.170 0.000 0.879 28 E CA -0.610 55.872 56.400 0.137 0.000 0.762 28 E CB 0.906 30.663 29.700 0.096 0.000 1.166 28 E HN 0.519 nan 8.360 nan 0.000 0.415 29 F N 4.786 124.770 119.950 0.056 0.000 2.506 29 F HA 0.379 4.906 4.527 0.000 0.000 0.371 29 F C -0.925 174.921 175.800 0.077 0.000 1.078 29 F CA -0.027 58.007 58.000 0.057 0.000 1.195 29 F CB 0.378 39.392 39.000 0.025 0.000 1.099 29 F HN 0.194 nan 8.300 nan 0.000 0.548 30 V N 6.675 126.259 119.914 -0.549 0.000 2.588 30 V HA 0.450 4.570 4.120 0.000 0.000 0.304 30 V C -0.731 175.070 176.094 -0.489 0.000 1.042 30 V CA -1.098 60.996 62.300 -0.344 0.000 0.877 30 V CB 1.919 33.701 31.823 -0.068 0.000 0.996 30 V HN 0.709 nan 8.190 nan 0.000 0.425 31 K N 5.654 125.874 120.400 -0.300 0.000 2.762 31 K HA 0.434 4.754 4.320 0.000 0.000 0.272 31 K C -2.766 173.820 176.600 -0.023 0.000 1.093 31 K CA -0.858 55.318 56.287 -0.186 0.000 1.048 31 K CB 2.039 34.389 32.500 -0.249 0.000 1.304 31 K HN 0.626 nan 8.250 nan 0.000 0.511 32 P HA 0.222 nan 4.420 nan 0.000 0.277 32 P C 0.088 177.406 177.300 0.030 0.000 1.271 32 P CA -0.345 62.778 63.100 0.038 0.000 0.795 32 P CB 0.614 32.348 31.700 0.057 0.000 1.101 33 G N 0.440 109.256 108.800 0.026 0.000 2.305 33 G HA2 0.024 3.984 3.960 0.000 0.000 0.243 33 G HA3 0.024 3.984 3.960 0.000 0.000 0.243 33 G C 0.515 175.426 174.900 0.017 0.000 1.288 33 G CA 0.169 45.281 45.100 0.020 0.000 0.901 33 G HN 0.857 nan 8.290 nan 0.000 0.516 34 K N 0.162 120.569 120.400 0.011 0.000 3.274 34 K HA -0.156 4.164 4.320 0.000 0.000 0.305 34 K C 0.846 177.447 176.600 0.003 0.000 1.225 34 K CA 1.188 57.478 56.287 0.005 0.000 0.904 34 K CB -1.314 31.190 32.500 0.007 0.000 1.227 34 K HN 1.000 nan 8.250 nan 0.000 0.453 35 G N 0.607 109.411 108.800 0.006 0.000 2.471 35 G HA2 0.462 4.422 3.960 0.000 0.000 0.332 35 G HA3 0.462 4.422 3.960 0.000 0.000 0.332 35 G C -0.472 174.379 174.900 -0.082 0.000 1.176 35 G CA -0.447 44.657 45.100 0.007 0.000 0.949 35 G HN 0.407 nan 8.290 nan 0.000 0.488 36 Q N -0.481 119.204 119.800 -0.193 0.000 2.407 36 Q HA 0.639 4.979 4.340 0.000 0.000 0.214 36 Q C 0.013 175.615 176.000 -0.664 0.000 1.043 36 Q CA -0.518 55.055 55.803 -0.383 0.000 0.983 36 Q CB 0.933 29.414 28.738 -0.428 0.000 1.211 36 Q HN 0.590 nan 8.270 nan 0.000 0.564 37 A N 0.816 123.283 122.820 -0.589 0.000 2.310 37 A HA 0.633 4.953 4.320 0.000 0.000 0.299 37 A C -1.098 176.036 177.584 -0.749 0.000 1.147 37 A CA -0.589 51.101 52.037 -0.578 0.000 0.818 37 A CB 0.045 18.938 19.000 -0.178 0.000 1.096 37 A HN 0.584 nan 8.150 nan 0.000 0.495 38 F N 0.125 119.898 119.950 -0.294 0.000 2.654 38 F HA 0.711 5.238 4.527 -0.000 0.000 0.334 38 F C 0.492 176.210 175.800 -0.136 0.000 1.078 38 F CA -0.547 57.364 58.000 -0.147 0.000 0.986 38 F CB 2.268 41.201 39.000 -0.112 0.000 1.362 38 F HN 0.604 nan 8.300 nan 0.000 0.498 39 A N 1.562 124.538 122.820 0.260 0.000 2.545 39 A HA 0.645 4.965 4.320 0.000 0.000 0.300 39 A C -1.020 176.733 177.584 0.282 0.000 1.252 39 A CA -0.664 51.498 52.037 0.209 0.000 0.753 39 A CB 0.514 19.591 19.000 0.129 0.000 1.144 39 A HN 0.622 nan 8.150 nan 0.000 0.457 40 R N 1.867 122.474 120.500 0.179 0.000 2.248 40 R HA 0.443 4.783 4.340 0.000 0.000 0.337 40 R C -0.612 175.792 176.300 0.173 0.000 1.085 40 R CA 0.082 56.267 56.100 0.143 0.000 0.934 40 R CB 0.374 30.702 30.300 0.048 0.000 1.034 40 R HN 0.871 nan 8.270 nan 0.000 0.465 41 V N 3.123 123.181 119.914 0.239 0.000 2.769 41 V HA 0.598 4.718 4.120 0.000 0.000 0.312 41 V C -1.082 175.090 176.094 0.130 0.000 1.061 41 V CA -0.941 61.479 62.300 0.199 0.000 0.931 41 V CB 2.026 34.007 31.823 0.264 0.000 1.010 41 V HN 0.787 nan 8.190 nan 0.000 0.433 42 K N 5.060 125.507 120.400 0.078 0.000 2.213 42 K HA 0.736 5.056 4.320 0.000 0.000 0.270 42 K C -1.467 175.150 176.600 0.028 0.000 1.002 42 K CA -0.380 55.935 56.287 0.046 0.000 0.868 42 K CB 1.515 34.034 32.500 0.032 0.000 1.093 42 K HN 0.543 nan 8.250 nan 0.000 0.454 43 L N 1.393 122.639 121.223 0.038 0.000 2.327 43 L HA 0.548 4.888 4.340 0.000 0.000 0.258 43 L C -0.455 176.461 176.870 0.076 0.000 1.024 43 L CA -0.831 54.039 54.840 0.050 0.000 0.825 43 L CB 1.530 43.634 42.059 0.075 0.000 1.386 43 L HN 0.461 nan 8.230 nan 0.000 0.417 44 R N 0.715 121.249 120.500 0.056 0.000 2.310 44 R HA 0.435 4.775 4.340 0.000 0.000 0.324 44 R C -0.432 175.820 176.300 -0.080 0.000 0.955 44 R CA -0.684 55.410 56.100 -0.009 0.000 0.830 44 R CB 0.878 31.143 30.300 -0.057 0.000 1.154 44 R HN 0.577 nan 8.270 nan 0.000 0.458 45 R N 5.436 125.852 120.500 -0.140 0.000 2.435 45 R HA 0.038 4.378 4.340 0.000 0.000 0.325 45 R C 0.826 176.882 176.300 -0.406 0.000 1.149 45 R CA 0.038 55.853 56.100 -0.474 0.000 0.995 45 R CB 0.185 30.306 30.300 -0.298 0.000 1.008 45 R HN 0.772 nan 8.270 nan 0.000 0.470 46 L N 4.012 124.947 121.223 -0.481 0.000 2.349 46 L HA -0.230 4.110 4.340 0.000 0.000 0.220 46 L C 1.639 178.318 176.870 -0.319 0.000 1.130 46 L CA 1.038 55.663 54.840 -0.359 0.000 0.791 46 L CB -0.227 41.600 42.059 -0.386 0.000 0.918 46 L HN 0.701 nan 8.230 nan 0.000 0.444 47 L N -0.755 120.252 121.223 -0.361 0.000 2.375 47 L HA -0.026 4.314 4.340 0.000 0.000 0.215 47 L C 1.859 178.625 176.870 -0.172 0.000 1.108 47 L CA 1.221 55.914 54.840 -0.245 0.000 0.830 47 L CB -0.208 41.707 42.059 -0.240 0.000 0.959 47 L HN 0.394 nan 8.230 nan 0.000 0.457 48 T N -4.915 109.531 114.554 -0.180 0.000 3.231 48 T HA 0.236 4.586 4.350 0.000 0.000 0.292 48 T C 1.291 175.925 174.700 -0.110 0.000 1.001 48 T CA 0.278 62.303 62.100 -0.124 0.000 0.920 48 T CB 0.649 69.453 68.868 -0.106 0.000 1.140 48 T HN 0.291 nan 8.240 nan 0.000 0.525 49 G N 1.666 110.391 108.800 -0.126 0.000 2.320 49 G HA2 -0.281 3.679 3.960 0.000 0.000 0.291 49 G HA3 -0.281 3.679 3.960 0.000 0.000 0.291 49 G C 0.237 175.088 174.900 -0.081 0.000 0.994 49 G CA 0.890 45.929 45.100 -0.102 0.000 0.760 49 G HN 0.711 nan 8.290 nan 0.000 0.514 50 T N 0.508 115.012 114.554 -0.084 0.000 2.874 50 T HA 0.596 4.946 4.350 0.000 0.000 0.281 50 T C 0.762 175.440 174.700 -0.037 0.000 0.994 50 T CA -0.595 61.472 62.100 -0.055 0.000 1.015 50 T CB 1.158 69.997 68.868 -0.049 0.000 1.028 50 T HN 0.226 nan 8.240 nan 0.000 0.523 51 R N 0.616 121.106 120.500 -0.017 0.000 2.573 51 R HA 0.815 5.155 4.340 0.000 0.000 0.272 51 R C -0.860 175.452 176.300 0.020 0.000 1.009 51 R CA -0.665 55.434 56.100 -0.000 0.000 1.059 51 R CB 1.551 31.849 30.300 -0.005 0.000 1.112 51 R HN 0.406 nan 8.270 nan 0.000 0.517 52 V N 0.644 120.581 119.914 0.038 0.000 3.098 52 V HA 0.275 4.395 4.120 0.000 0.000 0.294 52 V C -1.560 174.553 176.094 0.033 0.000 1.351 52 V CA -0.610 61.717 62.300 0.045 0.000 0.999 52 V CB 2.679 34.562 31.823 0.100 0.000 1.104 52 V HN 0.772 nan 8.190 nan 0.000 0.438 53 E N 4.386 124.592 120.200 0.010 0.000 2.256 53 E HA 0.672 5.022 4.350 0.000 0.000 0.268 53 E C -1.516 175.068 176.600 -0.026 0.000 0.877 53 E CA -0.827 55.577 56.400 0.007 0.000 0.757 53 E CB 2.350 32.050 29.700 0.000 0.000 1.183 53 E HN 0.681 nan 8.360 nan 0.000 0.418 54 K N 0.626 121.018 120.400 -0.013 0.000 2.536 54 K HA 0.582 4.902 4.320 0.000 0.000 0.269 54 K C -0.976 175.573 176.600 -0.085 0.000 0.965 54 K CA -0.916 55.300 56.287 -0.118 0.000 0.860 54 K CB 1.915 34.260 32.500 -0.259 0.000 1.423 54 K HN 0.165 nan 8.250 nan 0.000 0.438 55 T N 1.589 116.009 114.554 -0.223 0.000 2.824 55 T HA 0.594 4.944 4.350 0.000 0.000 0.280 55 T C -1.106 173.462 174.700 -0.220 0.000 0.995 55 T CA -0.396 61.633 62.100 -0.119 0.000 1.009 55 T CB 0.126 68.860 68.868 -0.225 0.000 0.955 55 T HN 0.324 nan 8.240 nan 0.000 0.452 56 F N 1.244 121.270 119.950 0.126 0.000 2.561 56 F HA 0.510 5.037 4.527 0.000 0.000 0.321 56 F C 0.689 176.623 175.800 0.224 0.000 1.065 56 F CA -1.306 56.789 58.000 0.159 0.000 0.934 56 F CB 1.457 40.553 39.000 0.160 0.000 1.215 56 F HN 0.220 nan 8.300 nan 0.000 0.471 57 K N 0.281 120.891 120.400 0.350 0.000 2.202 57 K HA 0.205 4.525 4.320 0.000 0.000 0.264 57 K C 0.879 177.539 176.600 0.100 0.000 1.010 57 K CA -0.178 56.210 56.287 0.169 0.000 0.940 57 K CB 0.909 33.455 32.500 0.077 0.000 0.983 57 K HN 0.617 nan 8.250 nan 0.000 0.475 58 S N 0.758 116.439 115.700 -0.032 0.000 2.419 58 S HA -0.158 4.312 4.470 0.000 0.000 0.235 58 S C 1.886 176.424 174.600 -0.104 0.000 1.019 58 S CA 1.981 60.156 58.200 -0.043 0.000 0.982 58 S CB -0.288 62.890 63.200 -0.036 0.000 0.789 58 S HN 0.857 nan 8.310 nan 0.000 0.490 59 T N -0.439 114.070 114.554 -0.075 0.000 2.985 59 T HA 0.009 4.359 4.350 0.000 0.000 0.266 59 T C 0.331 175.109 174.700 0.131 0.000 1.076 59 T CA 0.217 62.274 62.100 -0.071 0.000 1.135 59 T CB -0.399 68.451 68.868 -0.030 0.000 0.890 59 T HN 0.082 nan 8.240 nan 0.000 0.480 60 D N 2.947 123.445 120.400 0.164 0.000 2.449 60 D HA 0.318 4.958 4.640 0.000 0.000 0.236 60 D C 0.361 176.822 176.300 0.268 0.000 1.149 60 D CA 0.388 54.536 54.000 0.247 0.000 0.878 60 D CB 0.937 41.943 40.800 0.344 0.000 1.198 60 D HN 0.615 nan 8.370 nan 0.000 0.446 61 S N -0.459 115.379 115.700 0.231 0.000 2.671 61 S HA 0.888 5.358 4.470 0.000 0.000 0.299 61 S C -0.868 173.855 174.600 0.205 0.000 1.116 61 S CA -1.039 57.241 58.200 0.133 0.000 0.912 61 S CB 2.211 65.366 63.200 -0.075 0.000 1.130 61 S HN 0.538 nan 8.310 nan 0.000 0.501 62 A N 0.600 123.568 122.820 0.247 0.000 2.422 62 A HA 0.738 5.058 4.320 0.000 0.000 0.302 62 A C -0.708 177.007 177.584 0.218 0.000 1.041 62 A CA -0.625 51.556 52.037 0.239 0.000 0.708 62 A CB 1.307 20.442 19.000 0.225 0.000 1.257 62 A HN 0.692 nan 8.150 nan 0.000 0.414 63 E N 1.138 121.434 120.200 0.160 0.000 2.338 63 E HA 0.404 4.754 4.350 0.000 0.000 0.272 63 E C 0.902 177.603 176.600 0.168 0.000 1.029 63 E CA 0.426 56.929 56.400 0.172 0.000 0.872 63 E CB 1.433 31.209 29.700 0.127 0.000 1.015 63 E HN 0.884 nan 8.360 nan 0.000 0.417 64 G N 1.612 110.568 108.800 0.259 0.000 2.720 64 G HA2 0.334 4.294 3.960 0.000 0.000 0.237 64 G HA3 0.334 4.294 3.960 0.000 0.000 0.237 64 G C -0.665 174.299 174.900 0.107 0.000 1.239 64 G CA 0.277 45.474 45.100 0.160 0.000 0.847 64 G HN 0.489 nan 8.290 nan 0.000 0.593 65 A N 0.344 123.200 122.820 0.060 0.000 2.374 65 A HA 0.539 4.859 4.320 0.000 0.000 0.305 65 A C -0.699 176.977 177.584 0.154 0.000 1.053 65 A CA -0.613 51.508 52.037 0.140 0.000 0.726 65 A CB 1.815 20.851 19.000 0.059 0.000 1.229 65 A HN 0.639 nan 8.150 nan 0.000 0.431 66 D N 2.062 122.612 120.400 0.250 0.000 2.435 66 D HA 0.399 5.039 4.640 0.000 0.000 0.230 66 D C -0.843 175.624 176.300 0.279 0.000 1.215 66 D CA 0.541 54.657 54.000 0.194 0.000 0.947 66 D CB 0.168 41.039 40.800 0.118 0.000 1.048 66 D HN 0.151 nan 8.370 nan 0.000 0.512 67 V N 4.472 124.475 119.914 0.147 0.000 2.525 67 V HA 0.532 4.652 4.120 0.000 0.000 0.299 67 V C -0.319 175.797 176.094 0.035 0.000 1.034 67 V CA -0.860 61.497 62.300 0.096 0.000 0.863 67 V CB 1.711 33.526 31.823 -0.013 0.000 0.999 67 V HN 0.426 nan 8.190 nan 0.000 0.423 68 V N 0.705 120.637 119.914 0.029 0.000 3.012 68 V HA 0.749 4.869 4.120 0.000 0.000 0.307 68 V C -1.008 175.080 176.094 -0.010 0.000 1.166 68 V CA -0.700 61.603 62.300 0.006 0.000 0.974 68 V CB 2.285 34.116 31.823 0.014 0.000 1.040 68 V HN 0.619 nan 8.190 nan 0.000 0.428 69 D N 2.746 123.134 120.400 -0.021 0.000 2.411 69 D HA 0.774 5.414 4.640 0.000 0.000 0.251 69 D C -0.255 176.030 176.300 -0.025 0.000 1.201 69 D CA -0.110 53.870 54.000 -0.033 0.000 0.996 69 D CB 1.478 42.257 40.800 -0.035 0.000 1.101 69 D HN 0.950 nan 8.370 nan 0.000 0.504 70 M N 0.498 120.078 119.600 -0.033 0.000 2.389 70 M HA 0.136 4.616 4.480 0.000 0.000 0.287 70 M C -2.107 174.182 176.300 -0.018 0.000 1.063 70 M CA -0.602 54.687 55.300 -0.019 0.000 0.913 70 M CB 1.240 33.829 32.600 -0.019 0.000 1.883 70 M HN 0.075 nan 8.290 nan 0.000 0.508 71 N N 5.383 124.088 118.700 0.007 0.000 2.470 71 N HA 0.591 5.331 4.740 0.000 0.000 0.268 71 N C -1.409 174.131 175.510 0.051 0.000 1.136 71 N CA 0.261 53.327 53.050 0.027 0.000 0.961 71 N CB 0.826 39.336 38.487 0.037 0.000 1.067 71 N HN 0.557 nan 8.380 nan 0.000 0.468 72 L N 0.713 121.986 121.223 0.082 0.000 2.376 72 L HA 0.477 4.817 4.340 0.000 0.000 0.258 72 L C 0.039 177.063 176.870 0.256 0.000 1.013 72 L CA -0.992 53.940 54.840 0.154 0.000 0.822 72 L CB 2.285 44.431 42.059 0.146 0.000 1.388 72 L HN 0.407 nan 8.230 nan 0.000 0.413 73 T N -1.981 112.725 114.554 0.253 0.000 2.756 73 T HA 0.330 4.680 4.350 0.000 0.000 0.290 73 T C -0.600 174.240 174.700 0.234 0.000 0.985 73 T CA -0.520 61.719 62.100 0.231 0.000 0.955 73 T CB 0.740 69.676 68.868 0.114 0.000 0.930 73 T HN 0.358 nan 8.240 nan 0.000 0.451 74 Y N 3.987 124.337 120.300 0.083 0.000 2.620 74 Y HA 0.257 4.807 4.550 0.000 0.000 0.330 74 Y C 0.231 176.032 175.900 -0.166 0.000 1.186 74 Y CA -0.795 57.100 58.100 -0.343 0.000 1.467 74 Y CB 0.256 38.529 38.460 -0.312 0.000 1.262 74 Y HN 0.733 nan 8.280 nan 0.000 0.550 75 L N 5.981 126.695 121.223 -0.848 0.000 2.435 75 L HA 0.191 4.531 4.340 0.000 0.000 0.195 75 L C -0.723 175.710 176.870 -0.730 0.000 1.072 75 L CA 0.006 54.510 54.840 -0.560 0.000 0.833 75 L CB 0.086 42.053 42.059 -0.154 0.000 1.081 75 L HN 0.751 nan 8.230 nan 0.000 0.485 76 Y N -2.303 117.439 120.300 -0.931 0.000 2.779 76 Y HA 0.392 4.942 4.550 0.000 0.000 0.340 76 Y C -1.478 174.363 175.900 -0.098 0.000 1.252 76 Y CA -1.457 56.325 58.100 -0.530 0.000 1.072 76 Y CB 0.877 39.174 38.460 -0.272 0.000 1.343 76 Y HN -0.073 nan 8.280 nan 0.000 0.450 77 N N 0.132 118.890 118.700 0.097 0.000 2.272 77 N HA 0.426 5.166 4.740 0.000 0.000 0.305 77 N C -1.604 173.902 175.510 -0.007 0.000 1.103 77 N CA -0.382 52.543 53.050 -0.208 0.000 0.791 77 N CB 1.720 39.921 38.487 -0.477 0.000 1.356 77 N HN 0.893 nan 8.380 nan 0.000 0.486 78 D N 1.647 121.978 120.400 -0.114 0.000 2.712 78 D HA 0.207 4.847 4.640 0.000 0.000 0.300 78 D C 0.907 177.123 176.300 -0.140 0.000 1.521 78 D CA 0.155 54.144 54.000 -0.019 0.000 0.790 78 D CB -0.174 40.726 40.800 0.167 0.000 1.155 78 D HN 0.861 nan 8.370 nan 0.000 0.456 79 G N 0.751 109.385 108.800 -0.276 0.000 2.267 79 G HA2 -0.418 3.542 3.960 0.000 0.000 0.257 79 G HA3 -0.418 3.542 3.960 0.000 0.000 0.257 79 G C 0.781 175.529 174.900 -0.253 0.000 0.998 79 G CA 0.708 45.664 45.100 -0.240 0.000 0.620 79 G HN 0.528 nan 8.290 nan 0.000 0.529 80 E N -1.166 118.848 120.200 -0.310 0.000 2.279 80 E HA 0.499 4.849 4.350 0.000 0.000 0.199 80 E C 0.185 176.520 176.600 -0.442 0.000 0.893 80 E CA -0.324 55.796 56.400 -0.468 0.000 0.978 80 E CB 0.500 29.805 29.700 -0.659 0.000 0.964 80 E HN 0.426 nan 8.360 nan 0.000 0.486 81 F N -0.161 119.720 119.950 -0.115 0.000 2.588 81 F HA 0.415 4.942 4.527 0.000 0.000 0.314 81 F C -0.627 174.959 175.800 -0.356 0.000 1.069 81 F CA -1.306 56.596 58.000 -0.165 0.000 0.931 81 F CB 1.313 40.121 39.000 -0.319 0.000 1.260 81 F HN 0.013 nan 8.300 nan 0.000 0.465 82 W N 3.043 124.332 121.300 -0.019 0.000 2.361 82 W HA 0.280 4.940 4.660 0.000 0.000 0.309 82 W C -0.455 175.918 176.519 -0.244 0.000 1.122 82 W CA -0.438 56.898 57.345 -0.015 0.000 1.208 82 W CB 0.954 30.520 29.460 0.176 0.000 1.246 82 W HN 0.356 nan 8.180 nan 0.000 0.490 83 H N 4.021 122.980 119.070 -0.184 0.000 2.517 83 H HA 0.314 4.870 4.556 0.000 0.000 0.317 83 H C -0.701 174.408 175.328 -0.365 0.000 1.080 83 H CA -0.072 55.803 56.048 -0.289 0.000 1.301 83 H CB 1.053 30.365 29.762 -0.749 0.000 1.425 83 H HN 0.162 nan 8.280 nan 0.000 0.471 84 F N 1.596 121.602 119.950 0.092 0.000 2.618 84 F HA 0.467 4.994 4.527 0.000 0.000 0.332 84 F C 0.300 176.133 175.800 0.055 0.000 1.061 84 F CA -0.971 57.087 58.000 0.097 0.000 0.974 84 F CB 1.920 40.984 39.000 0.108 0.000 1.310 84 F HN 0.289 nan 8.300 nan 0.000 0.491 85 M N 1.540 121.281 119.600 0.236 0.000 2.386 85 M HA 0.425 4.905 4.480 0.000 0.000 0.293 85 M C -1.545 174.817 176.300 0.103 0.000 1.120 85 M CA -0.653 54.719 55.300 0.120 0.000 0.909 85 M CB 1.612 34.230 32.600 0.031 0.000 1.661 85 M HN 0.455 nan 8.290 nan 0.000 0.452 86 N N 3.552 122.302 118.700 0.084 0.000 2.405 86 N HA 0.102 4.842 4.740 0.000 0.000 0.260 86 N C -0.028 175.529 175.510 0.079 0.000 1.152 86 N CA 0.073 53.174 53.050 0.086 0.000 0.948 86 N CB 0.719 39.263 38.487 0.095 0.000 1.111 86 N HN 0.673 nan 8.380 nan 0.000 0.485 87 N N 1.778 120.524 118.700 0.077 0.000 2.309 87 N HA -0.145 4.595 4.740 0.000 0.000 0.182 87 N C 1.565 177.180 175.510 0.175 0.000 1.018 87 N CA 0.816 53.913 53.050 0.079 0.000 0.876 87 N CB 0.363 38.892 38.487 0.070 0.000 0.972 87 N HN 0.676 nan 8.380 nan 0.000 0.434 88 E N 0.754 121.050 120.200 0.160 0.000 2.024 88 E HA -0.032 4.318 4.350 0.000 0.000 0.190 88 E C 1.385 178.113 176.600 0.213 0.000 0.974 88 E CA 1.279 57.778 56.400 0.165 0.000 0.810 88 E CB -1.076 28.682 29.700 0.097 0.000 0.775 88 E HN 0.028 nan 8.360 nan 0.000 0.453 89 T N -0.226 114.435 114.554 0.178 0.000 2.995 89 T HA 0.014 4.364 4.350 0.000 0.000 0.269 89 T C 0.098 174.986 174.700 0.312 0.000 1.091 89 T CA 1.042 63.243 62.100 0.168 0.000 1.128 89 T CB -0.378 68.557 68.868 0.112 0.000 0.891 89 T HN 0.224 nan 8.240 nan 0.000 0.492 90 F N 0.102 120.073 119.950 0.034 0.000 2.656 90 F HA -0.146 4.381 4.527 0.000 0.000 0.381 90 F C 0.447 176.271 175.800 0.041 0.000 0.603 90 F CA 0.075 58.097 58.000 0.036 0.000 1.335 90 F CB -1.444 37.573 39.000 0.028 0.000 1.836 90 F HN 0.128 nan 8.300 nan 0.000 0.290 91 E N 0.810 121.117 120.200 0.178 0.000 2.283 91 E HA 0.509 4.859 4.350 0.000 0.000 0.267 91 E C 0.172 176.826 176.600 0.089 0.000 1.045 91 E CA -0.416 56.053 56.400 0.115 0.000 0.884 91 E CB 0.602 30.359 29.700 0.095 0.000 1.106 91 E HN 0.213 nan 8.360 nan 0.000 0.408 92 Q N 1.412 121.264 119.800 0.086 0.000 2.399 92 Q HA 0.589 4.929 4.340 0.000 0.000 0.276 92 Q C -0.781 175.275 176.000 0.093 0.000 1.098 92 Q CA -0.807 55.058 55.803 0.104 0.000 0.827 92 Q CB 1.588 30.399 28.738 0.122 0.000 1.386 92 Q HN 0.397 nan 8.270 nan 0.000 0.443 93 L N 0.265 121.557 121.223 0.114 0.000 2.333 93 L HA 0.637 4.977 4.340 0.000 0.000 0.263 93 L C -0.481 176.428 176.870 0.067 0.000 1.014 93 L CA -0.881 53.990 54.840 0.053 0.000 0.820 93 L CB 2.465 44.533 42.059 0.016 0.000 1.352 93 L HN 0.608 nan 8.230 nan 0.000 0.421 94 S N 0.759 116.405 115.700 -0.090 0.000 2.532 94 S HA 0.778 5.248 4.470 0.000 0.000 0.299 94 S C -0.624 173.861 174.600 -0.193 0.000 1.105 94 S CA -0.619 57.444 58.200 -0.229 0.000 1.018 94 S CB 1.932 64.779 63.200 -0.588 0.000 1.021 94 S HN 0.655 nan 8.310 nan 0.000 0.483 95 A N 2.566 125.419 122.820 0.054 0.000 2.331 95 A HA 0.703 5.023 4.320 0.000 0.000 0.320 95 A C -0.203 177.557 177.584 0.294 0.000 1.138 95 A CA -0.943 51.150 52.037 0.094 0.000 0.790 95 A CB 0.439 19.493 19.000 0.090 0.000 1.206 95 A HN 0.846 nan 8.150 nan 0.000 0.470 96 D N 1.488 122.035 120.400 0.244 0.000 2.447 96 D HA 0.442 5.082 4.640 0.000 0.000 0.265 96 D C 1.129 177.604 176.300 0.291 0.000 1.250 96 D CA 0.096 54.346 54.000 0.416 0.000 1.046 96 D CB 0.731 41.722 40.800 0.317 0.000 1.095 96 D HN 0.421 nan 8.370 nan 0.000 0.555 97 A N -0.810 122.217 122.820 0.345 0.000 2.121 97 A HA -0.153 4.167 4.320 0.000 0.000 0.218 97 A C 1.958 179.505 177.584 -0.063 0.000 1.154 97 A CA 1.375 53.468 52.037 0.094 0.000 0.679 97 A CB -0.840 18.332 19.000 0.286 0.000 0.795 97 A HN 0.613 nan 8.150 nan 0.000 0.458 98 K N -0.260 120.142 120.400 0.003 0.000 2.076 98 K HA 0.036 4.356 4.320 0.000 0.000 0.204 98 K C 2.151 178.704 176.600 -0.077 0.000 1.051 98 K CA 0.985 57.256 56.287 -0.028 0.000 0.949 98 K CB -0.275 32.231 32.500 0.011 0.000 0.726 98 K HN 0.332 nan 8.250 nan 0.000 0.443 99 A N 1.578 124.354 122.820 -0.074 0.000 1.873 99 A HA -0.107 4.213 4.320 0.000 0.000 0.215 99 A C 1.980 179.450 177.584 -0.190 0.000 1.186 99 A CA 1.064 53.036 52.037 -0.109 0.000 0.616 99 A CB -0.455 18.497 19.000 -0.081 0.000 0.823 99 A HN 0.288 nan 8.150 nan 0.000 0.442 100 I N -0.504 119.883 120.570 -0.305 0.000 2.567 100 I HA -0.114 4.056 4.170 0.000 0.000 0.257 100 I C 2.035 177.944 176.117 -0.346 0.000 1.184 100 I CA 1.256 62.270 61.300 -0.477 0.000 1.451 100 I CB -2.139 35.190 38.000 -1.118 0.000 1.089 100 I HN 0.507 nan 8.210 nan 0.000 0.441 101 G N 1.530 110.174 108.800 -0.259 0.000 2.672 101 G HA2 -0.422 3.538 3.960 0.000 0.000 0.324 101 G HA3 -0.422 3.538 3.960 0.000 0.000 0.324 101 G C 0.530 175.323 174.900 -0.177 0.000 1.286 101 G CA 0.871 45.867 45.100 -0.172 0.000 1.004 101 G HN 0.374 nan 8.290 nan 0.000 0.548 102 D N 0.999 121.325 120.400 -0.122 0.000 2.427 102 D HA 0.257 4.897 4.640 0.000 0.000 0.224 102 D C 1.404 177.646 176.300 -0.097 0.000 1.157 102 D CA 0.086 54.024 54.000 -0.104 0.000 0.828 102 D CB -0.225 40.544 40.800 -0.051 0.000 0.974 102 D HN 0.272 nan 8.370 nan 0.000 0.498 103 N N -0.269 118.361 118.700 -0.118 0.000 2.203 103 N HA 0.115 4.855 4.740 0.000 0.000 0.207 103 N C 1.400 176.807 175.510 -0.171 0.000 1.130 103 N CA 0.109 53.146 53.050 -0.021 0.000 0.861 103 N CB 0.827 39.345 38.487 0.051 0.000 1.005 103 N HN 0.159 nan 8.380 nan 0.000 0.507 104 A N 2.096 124.743 122.820 -0.289 0.000 1.940 104 A HA -0.209 4.111 4.320 0.000 0.000 0.219 104 A C 1.923 179.396 177.584 -0.184 0.000 1.176 104 A CA 1.412 53.297 52.037 -0.253 0.000 0.631 104 A CB -0.419 18.498 19.000 -0.139 0.000 0.814 104 A HN 0.431 nan 8.150 nan 0.000 0.446 105 K N -1.953 118.225 120.400 -0.370 0.000 2.611 105 K HA -0.025 4.295 4.320 0.000 0.000 0.193 105 K C 0.488 176.725 176.600 -0.605 0.000 1.026 105 K CA 0.649 56.622 56.287 -0.523 0.000 1.063 105 K CB -0.368 31.683 32.500 -0.749 0.000 0.839 105 K HN 0.753 nan 8.250 nan 0.000 0.505 106 W N 0.833 122.107 121.300 -0.044 0.000 2.534 106 W HA 0.324 4.984 4.660 0.000 0.000 0.339 106 W C -0.435 176.056 176.519 -0.047 0.000 0.961 106 W CA -0.972 56.352 57.345 -0.035 0.000 1.545 106 W CB 0.691 30.121 29.460 -0.050 0.000 1.104 106 W HN -0.158 nan 8.180 nan 0.000 0.538 107 L N 2.607 123.859 121.223 0.048 0.000 2.315 107 L HA 0.345 4.685 4.340 0.000 0.000 0.283 107 L C -0.464 176.460 176.870 0.090 0.000 1.089 107 L CA -0.526 54.237 54.840 -0.129 0.000 0.833 107 L CB 0.377 41.968 42.059 -0.781 0.000 1.170 107 L HN -0.156 nan 8.230 nan 0.000 0.442 108 L N 3.861 125.237 121.223 0.256 0.000 2.349 108 L HA 0.363 4.703 4.340 0.000 0.000 0.278 108 L C -0.234 176.852 176.870 0.360 0.000 0.996 108 L CA -0.411 54.612 54.840 0.306 0.000 0.825 108 L CB 1.514 43.694 42.059 0.201 0.000 1.243 108 L HN 0.508 nan 8.230 nan 0.000 0.412 109 D N 4.564 125.137 120.400 0.288 0.000 3.139 109 D HA -0.091 4.549 4.640 0.000 0.000 0.212 109 D C 0.235 176.588 176.300 0.089 0.000 1.084 109 D CA 1.426 55.469 54.000 0.071 0.000 0.777 109 D CB 0.636 41.443 40.800 0.011 0.000 1.156 109 D HN 0.604 nan 8.370 nan 0.000 0.537 110 Q N -0.482 119.352 119.800 0.056 0.000 2.393 110 Q HA -0.163 4.177 4.340 0.000 0.000 0.181 110 Q C -0.244 175.827 176.000 0.119 0.000 0.594 110 Q CA 1.136 56.980 55.803 0.069 0.000 1.339 110 Q CB -2.308 26.461 28.738 0.052 0.000 1.164 110 Q HN 0.727 nan 8.270 nan 0.000 0.974 111 A N 1.156 124.088 122.820 0.187 0.000 2.401 111 A HA 0.410 4.730 4.320 0.000 0.000 0.259 111 A C 0.251 177.950 177.584 0.191 0.000 1.103 111 A CA -0.009 52.139 52.037 0.184 0.000 0.789 111 A CB 0.437 19.561 19.000 0.208 0.000 1.035 111 A HN 0.117 nan 8.150 nan 0.000 0.491 112 E N 0.689 120.975 120.200 0.143 0.000 2.290 112 E HA 0.435 4.785 4.350 0.000 0.000 0.277 112 E C -1.059 175.624 176.600 0.139 0.000 1.035 112 E CA 0.179 56.659 56.400 0.133 0.000 0.873 112 E CB 0.450 30.204 29.700 0.090 0.000 1.029 112 E HN 0.610 nan 8.360 nan 0.000 0.419 113 C N 4.635 124.032 119.300 0.163 0.000 2.712 113 C HA 0.500 4.960 4.460 0.000 0.000 0.308 113 C C -0.141 174.867 174.990 0.031 0.000 1.201 113 C CA -0.923 58.169 59.018 0.123 0.000 1.554 113 C CB 0.846 28.733 27.740 0.245 0.000 2.117 113 C HN 0.700 nan 8.230 nan 0.000 0.480 114 I N 2.886 123.446 120.570 -0.016 0.000 2.291 114 I HA 0.257 4.427 4.170 0.000 0.000 0.292 114 I C -0.417 175.635 176.117 -0.109 0.000 1.064 114 I CA 0.095 61.365 61.300 -0.050 0.000 1.269 114 I CB 0.512 38.485 38.000 -0.045 0.000 1.418 114 I HN 0.337 nan 8.210 nan 0.000 0.485 115 V N 5.431 125.257 119.914 -0.146 0.000 2.350 115 V HA 0.190 4.311 4.120 0.000 0.000 0.276 115 V C 0.494 176.503 176.094 -0.141 0.000 1.028 115 V CA -0.487 61.681 62.300 -0.220 0.000 0.860 115 V CB 1.193 32.809 31.823 -0.345 0.000 0.990 115 V HN 0.645 nan 8.190 nan 0.000 0.453 116 T N 7.563 122.042 114.554 -0.126 0.000 2.737 116 T HA 0.495 4.845 4.350 0.000 0.000 0.296 116 T C -0.092 174.576 174.700 -0.054 0.000 0.922 116 T CA 0.034 62.086 62.100 -0.081 0.000 1.079 116 T CB -0.008 68.810 68.868 -0.084 0.000 0.892 116 T HN 0.355 nan 8.240 nan 0.000 0.514 117 L N 3.426 124.639 121.223 -0.017 0.000 2.317 117 L HA 0.604 4.944 4.340 0.000 0.000 0.281 117 L C -0.684 176.267 176.870 0.135 0.000 1.024 117 L CA -0.975 53.880 54.840 0.026 0.000 0.810 117 L CB 1.363 43.419 42.059 -0.005 0.000 1.240 117 L HN 0.642 nan 8.230 nan 0.000 0.427 118 W N 5.245 126.502 121.300 -0.071 0.000 2.463 118 W HA 0.381 5.041 4.660 -0.000 0.000 0.316 118 W C 0.021 176.512 176.519 -0.046 0.000 1.004 118 W CA -0.937 56.373 57.345 -0.058 0.000 1.309 118 W CB 0.585 30.006 29.460 -0.065 0.000 1.288 118 W HN 0.605 nan 8.180 nan 0.000 0.423 119 N N 3.895 122.494 118.700 -0.167 0.000 2.776 119 N HA -0.192 4.548 4.740 0.000 0.000 0.249 119 N C 0.880 176.284 175.510 -0.176 0.000 1.111 119 N CA 2.251 55.127 53.050 -0.290 0.000 0.711 119 N CB -1.297 36.818 38.487 -0.621 0.000 1.065 119 N HN 1.211 nan 8.380 nan 0.000 0.556 120 G N -0.728 108.022 108.800 -0.083 0.000 3.079 120 G HA2 -0.340 3.620 3.960 0.000 0.000 0.214 120 G HA3 -0.340 3.620 3.960 0.000 0.000 0.214 120 G C -0.032 174.830 174.900 -0.062 0.000 1.335 120 G CA 0.362 45.423 45.100 -0.064 0.000 0.822 120 G HN 0.474 nan 8.290 nan 0.000 0.545 121 Q N 2.660 122.408 119.800 -0.087 0.000 2.432 121 Q HA 0.385 4.725 4.340 0.000 0.000 0.264 121 Q C -2.167 173.812 176.000 -0.035 0.000 1.035 121 Q CA -0.685 55.071 55.803 -0.078 0.000 0.908 121 Q CB 0.943 29.624 28.738 -0.094 0.000 1.280 121 Q HN 0.414 nan 8.270 nan 0.000 0.455 122 P HA 0.107 nan 4.420 nan 0.000 0.288 122 P C -0.305 176.976 177.300 -0.031 0.000 1.267 122 P CA 0.063 63.119 63.100 -0.073 0.000 0.815 122 P CB 0.713 32.319 31.700 -0.157 0.000 0.989 123 I N -0.494 120.060 120.570 -0.027 0.000 4.403 123 I HA 0.277 4.447 4.170 0.000 0.000 0.331 123 I C 0.039 176.108 176.117 -0.079 0.000 1.327 123 I CA -0.242 61.047 61.300 -0.018 0.000 1.175 123 I CB 0.497 38.508 38.000 0.019 0.000 1.165 123 I HN 0.279 nan 8.210 nan 0.000 0.413 124 S N 0.088 115.721 115.700 -0.112 0.000 2.552 124 S HA 0.743 5.213 4.470 0.000 0.000 0.272 124 S C -1.091 173.410 174.600 -0.166 0.000 1.150 124 S CA -0.621 57.500 58.200 -0.132 0.000 0.849 124 S CB 2.389 65.517 63.200 -0.119 0.000 1.113 124 S HN -0.025 nan 8.310 nan 0.000 0.458 125 V N 1.494 121.309 119.914 -0.165 0.000 2.709 125 V HA 0.718 4.838 4.120 0.000 0.000 0.308 125 V C -0.594 175.437 176.094 -0.105 0.000 1.062 125 V CA -0.433 61.762 62.300 -0.175 0.000 0.901 125 V CB 2.275 33.982 31.823 -0.194 0.000 1.003 125 V HN 1.059 nan 8.190 nan 0.000 0.425 126 T N 6.919 121.423 114.554 -0.083 0.000 2.791 126 T HA 0.488 4.838 4.350 0.000 0.000 0.288 126 T C -2.631 172.057 174.700 -0.020 0.000 0.999 126 T CA -1.019 61.048 62.100 -0.055 0.000 0.952 126 T CB 2.043 70.871 68.868 -0.066 0.000 0.938 126 T HN 0.513 nan 8.240 nan 0.000 0.444 127 P HA 0.443 nan 4.420 nan 0.000 0.279 127 P C -2.849 174.434 177.300 -0.028 0.000 1.276 127 P CA -1.994 61.120 63.100 0.024 0.000 0.801 127 P CB -0.229 31.507 31.700 0.060 0.000 1.127 128 P HA 0.149 nan 4.420 nan 0.000 0.269 128 P C 0.887 178.101 177.300 -0.143 0.000 1.215 128 P CA 0.194 63.275 63.100 -0.031 0.000 0.780 128 P CB -0.016 31.702 31.700 0.030 0.000 0.898 129 N N 0.366 118.952 118.700 -0.191 0.000 2.205 129 N HA -0.117 4.623 4.740 0.000 0.000 0.186 129 N C -0.225 174.835 175.510 -0.749 0.000 1.015 129 N CA 0.936 53.708 53.050 -0.464 0.000 0.862 129 N CB -0.173 38.036 38.487 -0.462 0.000 0.986 129 N HN 0.367 nan 8.380 nan 0.000 0.429 130 F N 0.107 119.985 119.950 -0.121 0.000 2.547 130 F HA 0.391 4.918 4.527 0.000 0.000 0.316 130 F C -0.109 175.639 175.800 -0.087 0.000 1.121 130 F CA -1.221 56.702 58.000 -0.128 0.000 0.911 130 F CB 1.503 40.443 39.000 -0.099 0.000 1.179 130 F HN -0.316 nan 8.300 nan 0.000 0.443 131 V N -0.768 119.195 119.914 0.082 0.000 2.960 131 V HA 0.674 4.794 4.120 0.000 0.000 0.315 131 V C -0.873 175.280 176.094 0.099 0.000 1.087 131 V CA -0.954 61.400 62.300 0.089 0.000 0.982 131 V CB 2.080 33.963 31.823 0.101 0.000 1.039 131 V HN 0.762 nan 8.190 nan 0.000 0.437 132 E N 3.204 123.463 120.200 0.099 0.000 2.141 132 E HA 0.655 5.005 4.350 0.000 0.000 0.259 132 E C -1.333 175.330 176.600 0.104 0.000 0.883 132 E CA -0.342 56.109 56.400 0.085 0.000 0.744 132 E CB 1.850 31.587 29.700 0.061 0.000 1.150 132 E HN 0.601 nan 8.360 nan 0.000 0.420 133 L N 1.970 123.265 121.223 0.120 0.000 2.354 133 L HA 0.438 4.778 4.340 0.000 0.000 0.269 133 L C 0.121 177.056 176.870 0.109 0.000 1.005 133 L CA -0.941 53.975 54.840 0.127 0.000 0.819 133 L CB 2.077 44.238 42.059 0.170 0.000 1.311 133 L HN 0.496 nan 8.230 nan 0.000 0.423 134 E N 1.975 122.229 120.200 0.091 0.000 2.349 134 E HA 0.360 4.710 4.350 0.000 0.000 0.265 134 E C -0.955 175.688 176.600 0.071 0.000 1.064 134 E CA -0.610 55.835 56.400 0.075 0.000 0.886 134 E CB 1.235 30.971 29.700 0.060 0.000 1.036 134 E HN 0.438 nan 8.360 nan 0.000 0.413 135 I N 5.242 125.848 120.570 0.060 0.000 2.301 135 I HA 0.025 4.195 4.170 0.000 0.000 0.292 135 I C 1.036 177.173 176.117 0.033 0.000 1.046 135 I CA -0.369 60.958 61.300 0.046 0.000 1.282 135 I CB 1.101 39.121 38.000 0.033 0.000 1.409 135 I HN 0.508 nan 8.210 nan 0.000 0.484 136 V N 1.098 121.029 119.914 0.029 0.000 3.649 136 V HA 0.292 4.412 4.120 0.000 0.000 0.275 136 V C -0.015 176.087 176.094 0.013 0.000 1.281 136 V CA 0.441 62.754 62.300 0.021 0.000 1.143 136 V CB -0.326 31.509 31.823 0.021 0.000 0.892 136 V HN 0.839 nan 8.190 nan 0.000 0.441 137 D N -1.154 119.252 120.400 0.010 0.000 2.625 137 D HA 0.506 5.146 4.640 0.000 0.000 0.203 137 D C -0.886 175.412 176.300 -0.003 0.000 1.230 137 D CA 0.577 54.579 54.000 0.003 0.000 0.784 137 D CB 1.678 42.479 40.800 0.002 0.000 1.936 137 D HN 0.290 nan 8.370 nan 0.000 0.522 138 T N 1.830 116.379 114.554 -0.008 0.000 2.843 138 T HA 0.427 4.777 4.350 0.000 0.000 0.337 138 T C -2.123 172.567 174.700 -0.017 0.000 1.754 138 T CA -0.739 61.350 62.100 -0.017 0.000 1.052 138 T CB 0.974 69.824 68.868 -0.030 0.000 1.588 138 T HN 0.285 nan 8.240 nan 0.000 0.493 139 D N 2.361 122.749 120.400 -0.020 0.000 2.350 139 D HA 0.584 5.224 4.640 0.000 0.000 0.238 139 D C -2.326 173.962 176.300 -0.019 0.000 0.989 139 D CA -1.283 52.708 54.000 -0.015 0.000 0.921 139 D CB 0.795 41.588 40.800 -0.011 0.000 1.297 139 D HN 0.326 nan 8.370 nan 0.000 0.490 152 K N 0.345 120.693 120.400 -0.087 0.000 2.469 152 K HA 0.700 5.020 4.320 0.000 0.000 0.254 152 K C -3.047 173.516 176.600 -0.061 0.000 0.939 152 K CA -1.824 54.424 56.287 -0.065 0.000 0.812 152 K CB 2.724 35.184 32.500 -0.066 0.000 1.301 152 K HN 0.438 nan 8.250 nan 0.000 0.433 153 P HA 0.190 nan 4.420 nan 0.000 0.271 153 P C -1.037 176.247 177.300 -0.027 0.000 1.216 153 P CA -0.240 62.847 63.100 -0.023 0.000 0.776 153 P CB 1.238 32.930 31.700 -0.013 0.000 0.881 154 A N 2.590 125.401 122.820 -0.014 0.000 2.449 154 A HA 0.655 4.975 4.320 0.000 0.000 0.302 154 A C -0.460 177.130 177.584 0.011 0.000 1.048 154 A CA -0.490 51.541 52.037 -0.009 0.000 0.708 154 A CB 1.212 20.201 19.000 -0.019 0.000 1.274 154 A HN 0.423 nan 8.150 nan 0.000 0.410 155 T N 2.684 117.244 114.554 0.009 0.000 2.771 155 T HA 0.534 4.884 4.350 0.000 0.000 0.281 155 T C -0.227 174.488 174.700 0.025 0.000 0.982 155 T CA -0.233 61.873 62.100 0.010 0.000 0.978 155 T CB 0.539 69.407 68.868 0.000 0.000 0.930 155 T HN 0.370 nan 8.240 nan 0.000 0.447 156 L N 2.320 123.562 121.223 0.031 0.000 2.431 156 L HA 0.384 4.724 4.340 0.000 0.000 0.260 156 L C 1.989 178.883 176.870 0.040 0.000 1.098 156 L CA -0.006 54.867 54.840 0.054 0.000 0.800 156 L CB 0.635 42.750 42.059 0.093 0.000 1.210 156 L HN 0.800 nan 8.230 nan 0.000 0.465 157 S N -1.831 113.903 115.700 0.057 0.000 2.469 157 S HA -0.149 4.321 4.470 0.000 0.000 0.238 157 S C 1.292 175.919 174.600 0.046 0.000 0.998 157 S CA 1.152 59.383 58.200 0.050 0.000 0.957 157 S CB -0.806 62.432 63.200 0.062 0.000 0.764 157 S HN 0.834 nan 8.310 nan 0.000 0.514 158 T N -3.408 111.170 114.554 0.040 0.000 3.081 158 T HA 0.528 4.878 4.350 0.000 0.000 0.250 158 T C 1.625 176.308 174.700 -0.030 0.000 1.100 158 T CA 0.604 62.715 62.100 0.018 0.000 1.038 158 T CB -0.056 68.814 68.868 0.002 0.000 0.962 158 T HN 1.092 nan 8.240 nan 0.000 0.516 159 G N 1.236 110.016 108.800 -0.033 0.000 2.194 159 G HA2 -0.043 3.917 3.960 0.000 0.000 0.236 159 G HA3 -0.043 3.917 3.960 0.000 0.000 0.236 159 G C 0.342 175.184 174.900 -0.097 0.000 0.987 159 G CA -0.183 44.887 45.100 -0.050 0.000 0.635 159 G HN 1.156 nan 8.290 nan 0.000 0.520 160 A N 0.131 122.858 122.820 -0.155 0.000 2.477 160 A HA 0.618 4.938 4.320 0.000 0.000 0.246 160 A C 0.427 177.957 177.584 -0.090 0.000 1.078 160 A CA 0.545 52.437 52.037 -0.241 0.000 0.770 160 A CB 0.865 19.570 19.000 -0.492 0.000 1.011 160 A HN 1.155 nan 8.150 nan 0.000 0.494 161 V N 4.059 123.933 119.914 -0.067 0.000 2.347 161 V HA 0.447 4.567 4.120 0.000 0.000 0.280 161 V C -0.092 176.032 176.094 0.050 0.000 1.021 161 V CA -0.278 62.020 62.300 -0.004 0.000 0.847 161 V CB 1.044 32.859 31.823 -0.013 0.000 0.990 161 V HN 0.666 nan 8.190 nan 0.000 0.444 162 V N 4.627 124.590 119.914 0.081 0.000 2.914 162 V HA 0.473 4.593 4.120 0.000 0.000 0.314 162 V C -0.109 176.024 176.094 0.065 0.000 1.084 162 V CA -1.211 61.163 62.300 0.123 0.000 0.963 162 V CB 2.535 34.483 31.823 0.208 0.000 1.025 162 V HN 0.750 nan 8.190 nan 0.000 0.432 163 K N 2.143 122.578 120.400 0.059 0.000 2.258 163 K HA 0.642 4.962 4.320 0.000 0.000 0.284 163 K C -0.645 175.918 176.600 -0.063 0.000 1.051 163 K CA -0.199 56.086 56.287 -0.003 0.000 0.923 163 K CB 1.548 34.051 32.500 0.007 0.000 1.046 163 K HN 0.605 nan 8.250 nan 0.000 0.474 164 V N 0.858 120.658 119.914 -0.190 0.000 3.141 164 V HA 0.598 4.718 4.120 0.000 0.000 0.312 164 V C -2.804 173.000 176.094 -0.484 0.000 1.157 164 V CA -2.991 59.020 62.300 -0.482 0.000 1.041 164 V CB 1.643 33.172 31.823 -0.489 0.000 1.071 164 V HN 0.528 nan 8.190 nan 0.000 0.441 165 P HA 0.320 nan 4.420 nan 0.000 0.269 165 P C 1.006 178.000 177.300 -0.510 0.000 1.215 165 P CA -0.116 62.633 63.100 -0.586 0.000 0.780 165 P CB 0.459 31.617 31.700 -0.904 0.000 0.898 166 L N 1.311 122.383 121.223 -0.252 0.000 2.191 166 L HA -0.141 4.199 4.340 0.000 0.000 0.212 166 L C 1.745 178.555 176.870 -0.100 0.000 1.103 166 L CA 1.503 56.266 54.840 -0.128 0.000 0.769 166 L CB -0.880 41.172 42.059 -0.011 0.000 0.908 166 L HN 0.469 nan 8.230 nan 0.000 0.438 167 F N -1.371 118.549 119.950 -0.050 0.000 2.731 167 F HA 0.333 4.860 4.527 0.000 0.000 0.304 167 F C 0.336 176.118 175.800 -0.030 0.000 1.133 167 F CA -0.744 57.237 58.000 -0.031 0.000 1.380 167 F CB -1.092 37.896 39.000 -0.019 0.000 1.079 167 F HN -0.303 nan 8.300 nan 0.000 0.550 168 V N 2.703 122.379 119.914 -0.398 0.000 2.427 168 V HA 0.360 4.480 4.120 0.000 0.000 0.286 168 V C -0.232 175.798 176.094 -0.107 0.000 1.034 168 V CA -0.671 61.474 62.300 -0.258 0.000 0.893 168 V CB 1.322 32.907 31.823 -0.396 0.000 0.982 168 V HN 0.206 nan 8.190 nan 0.000 0.452 169 Q N 2.542 122.327 119.800 -0.026 0.000 2.418 169 Q HA 0.609 4.949 4.340 0.000 0.000 0.276 169 Q C -0.170 175.831 176.000 0.003 0.000 1.081 169 Q CA -1.033 54.766 55.803 -0.007 0.000 0.864 169 Q CB 2.238 30.987 28.738 0.019 0.000 1.384 169 Q HN 0.580 nan 8.270 nan 0.000 0.467 170 I N 0.394 120.968 120.570 0.006 0.000 3.045 170 I HA 0.018 4.188 4.170 0.000 0.000 0.288 170 I C 1.451 177.581 176.117 0.023 0.000 1.238 170 I CA 1.655 62.963 61.300 0.013 0.000 1.396 170 I CB -0.073 37.934 38.000 0.011 0.000 1.355 170 I HN 0.966 nan 8.210 nan 0.000 0.601 171 G N 3.239 112.055 108.800 0.027 0.000 2.347 171 G HA2 -0.260 3.700 3.960 0.000 0.000 0.247 171 G HA3 -0.260 3.700 3.960 0.000 0.000 0.247 171 G C 0.241 175.165 174.900 0.040 0.000 1.037 171 G CA -0.139 44.980 45.100 0.032 0.000 0.622 171 G HN 0.667 nan 8.290 nan 0.000 0.521 172 E N 0.361 120.587 120.200 0.044 0.000 2.354 172 E HA 0.464 4.814 4.350 0.000 0.000 0.269 172 E C 0.015 176.655 176.600 0.067 0.000 1.036 172 E CA -0.358 56.077 56.400 0.058 0.000 0.876 172 E CB 1.746 31.484 29.700 0.063 0.000 1.009 172 E HN 0.149 nan 8.360 nan 0.000 0.416 173 V N 5.168 125.126 119.914 0.073 0.000 2.481 173 V HA 0.396 4.516 4.120 0.000 0.000 0.286 173 V C 0.296 176.448 176.094 0.096 0.000 1.042 173 V CA -0.343 62.004 62.300 0.079 0.000 0.928 173 V CB 0.821 32.683 31.823 0.065 0.000 0.986 173 V HN 0.500 nan 8.190 nan 0.000 0.462 174 I N 1.273 121.910 120.570 0.112 0.000 3.108 174 I HA 0.722 4.892 4.170 0.000 0.000 0.312 174 I C -0.721 175.431 176.117 0.059 0.000 1.095 174 I CA -1.155 60.215 61.300 0.117 0.000 1.000 174 I CB 2.252 40.410 38.000 0.264 0.000 1.229 174 I HN 0.491 nan 8.210 nan 0.000 0.454 175 K N 2.917 123.294 120.400 -0.038 0.000 2.244 175 K HA 0.696 5.016 4.320 0.000 0.000 0.260 175 K C -1.099 175.475 176.600 -0.044 0.000 0.951 175 K CA -0.707 55.561 56.287 -0.031 0.000 0.826 175 K CB 1.983 34.428 32.500 -0.092 0.000 1.108 175 K HN 0.685 nan 8.250 nan 0.000 0.433 176 V N 0.181 120.111 119.914 0.025 0.000 2.864 176 V HA 0.499 4.619 4.120 0.000 0.000 0.314 176 V C -1.028 175.010 176.094 -0.092 0.000 1.073 176 V CA -0.891 61.392 62.300 -0.029 0.000 0.956 176 V CB 1.823 33.624 31.823 -0.036 0.000 1.023 176 V HN 0.834 nan 8.190 nan 0.000 0.435 177 D N 2.738 123.030 120.400 -0.180 0.000 2.359 177 D HA 0.256 4.896 4.640 0.000 0.000 0.230 177 D C 1.386 177.316 176.300 -0.616 0.000 1.118 177 D CA 0.458 54.214 54.000 -0.407 0.000 0.844 177 D CB 1.759 42.404 40.800 -0.258 0.000 1.059 177 D HN 0.961 nan 8.370 nan 0.000 0.493 178 T N 1.785 115.855 114.554 -0.807 0.000 3.098 178 T HA -0.098 4.252 4.350 0.000 0.000 0.266 178 T C 1.497 175.811 174.700 -0.644 0.000 1.145 178 T CA 0.723 62.149 62.100 -1.123 0.000 1.092 178 T CB 0.082 68.363 68.868 -0.978 0.000 0.908 178 T HN 0.258 nan 8.240 nan 0.000 0.526 179 R N 1.650 121.880 120.500 -0.450 0.000 2.112 179 R HA 0.168 4.508 4.340 0.000 0.000 0.216 179 R C 2.698 178.897 176.300 -0.168 0.000 1.080 179 R CA 1.266 57.208 56.100 -0.264 0.000 0.996 179 R CB -0.080 30.072 30.300 -0.247 0.000 0.902 179 R HN 0.601 nan 8.270 nan 0.000 0.449 180 S N -1.336 114.258 115.700 -0.176 0.000 2.539 180 S HA 0.237 4.707 4.470 0.000 0.000 0.221 180 S C 1.313 175.891 174.600 -0.036 0.000 0.987 180 S CA 0.039 58.191 58.200 -0.079 0.000 0.929 180 S CB 0.929 64.092 63.200 -0.061 0.000 0.832 180 S HN 0.413 nan 8.310 nan 0.000 0.492 181 G N 1.414 110.146 108.800 -0.114 0.000 2.258 181 G HA2 -0.258 3.702 3.960 0.000 0.000 0.274 181 G HA3 -0.258 3.702 3.960 0.000 0.000 0.274 181 G C -0.307 174.641 174.900 0.079 0.000 1.021 181 G CA 0.458 45.570 45.100 0.020 0.000 0.798 181 G HN 0.650 nan 8.290 nan 0.000 0.507 182 E N -1.288 118.914 120.200 0.004 0.000 2.212 182 E HA 0.482 4.832 4.350 0.000 0.000 0.270 182 E C -0.183 176.478 176.600 0.102 0.000 0.956 182 E CA -1.208 55.239 56.400 0.078 0.000 0.825 182 E CB 1.326 31.063 29.700 0.063 0.000 1.167 182 E HN 0.320 nan 8.360 nan 0.000 0.400 183 Y N 1.918 122.238 120.300 0.034 0.000 2.526 183 Y HA 0.024 4.574 4.550 0.000 0.000 0.330 183 Y C 0.257 176.180 175.900 0.039 0.000 1.156 183 Y CA 0.271 58.392 58.100 0.034 0.000 1.419 183 Y CB 0.495 38.963 38.460 0.014 0.000 1.250 183 Y HN 0.294 nan 8.280 nan 0.000 0.540 184 V N 4.237 123.824 119.914 -0.545 0.000 2.690 184 V HA 0.130 4.251 4.120 0.000 0.000 0.240 184 V C 0.303 175.973 176.094 -0.706 0.000 1.078 184 V CA 1.231 63.277 62.300 -0.423 0.000 1.102 184 V CB 0.149 31.872 31.823 -0.168 0.000 0.800 184 V HN 0.910 nan 8.190 nan 0.000 0.479 185 S N -0.873 114.250 115.700 -0.961 0.000 2.656 185 S HA 0.511 4.981 4.470 0.000 0.000 0.265 185 S C -1.115 173.288 174.600 -0.328 0.000 1.132 185 S CA -0.996 56.839 58.200 -0.609 0.000 0.819 185 S CB 1.677 64.728 63.200 -0.248 0.000 1.119 185 S HN 0.236 nan 8.310 nan 0.000 0.476 186 R N -0.040 120.461 120.500 0.002 0.000 2.596 186 R HA 0.853 5.193 4.340 0.000 0.000 0.267 186 R C -0.642 175.678 176.300 0.033 0.000 1.026 186 R CA -0.795 55.365 56.100 0.100 0.000 1.087 186 R CB 1.281 31.695 30.300 0.190 0.000 1.132 186 R HN 0.505 nan 8.270 nan 0.000 0.531 187 V N 0.000 119.941 119.914 0.045 0.000 2.409 187 V HA 0.000 4.120 4.120 0.000 0.000 0.244 187 V CA 0.000 62.315 62.300 0.024 0.000 1.235 187 V CB 0.000 31.835 31.823 0.021 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556