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 1f1x_1_D DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEII 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.583 176.600 -0.029 0.000 1.382 4 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 5 I N 5.785 126.342 120.570 -0.021 0.000 2.337 5 I HA 0.281 4.451 4.170 0.000 0.000 0.291 5 I C -1.828 174.277 176.117 -0.020 0.000 1.046 5 I CA -1.764 59.515 61.300 -0.035 0.000 1.324 5 I CB 0.679 38.660 38.000 -0.032 0.000 1.409 5 I HN 0.311 nan 8.210 nan 0.000 0.494 6 P HA 0.044 nan 4.420 nan 0.000 0.272 6 P C -0.863 176.396 177.300 -0.069 0.000 1.223 6 P CA -0.560 62.508 63.100 -0.054 0.000 0.784 6 P CB 0.860 32.518 31.700 -0.071 0.000 0.923 7 K N 3.589 123.958 120.400 -0.052 0.000 2.316 7 K HA 0.278 4.599 4.320 0.000 0.000 0.289 7 K C -2.101 174.424 176.600 -0.126 0.000 1.070 7 K CA -1.633 54.621 56.287 -0.055 0.000 0.928 7 K CB -0.317 32.176 32.500 -0.011 0.000 1.039 7 K HN 0.293 nan 8.250 nan 0.000 0.480 8 P HA -0.066 nan 4.420 nan 0.000 0.270 8 P C 0.483 177.700 177.300 -0.138 0.000 1.223 8 P CA -0.497 62.420 63.100 -0.304 0.000 0.785 8 P CB 0.775 32.059 31.700 -0.694 0.000 0.923 9 V N 0.479 120.329 119.914 -0.107 0.000 2.488 9 V HA -0.068 4.052 4.120 0.000 0.000 0.246 9 V C 1.163 177.243 176.094 -0.023 0.000 1.046 9 V CA 1.516 63.786 62.300 -0.050 0.000 1.053 9 V CB -1.065 30.732 31.823 -0.043 0.000 0.679 9 V HN 0.666 nan 8.190 nan 0.000 0.458 10 A N 2.488 125.287 122.820 -0.034 0.000 2.531 10 A HA 0.304 4.624 4.320 0.000 0.000 0.236 10 A C -1.921 175.745 177.584 0.136 0.000 1.062 10 A CA -0.682 51.375 52.037 0.033 0.000 0.760 10 A CB -0.556 18.462 19.000 0.030 0.000 0.995 10 A HN 0.334 nan 8.150 nan 0.000 0.501 11 P HA 0.279 nan 4.420 nan 0.000 0.271 11 P C -0.152 177.183 177.300 0.059 0.000 1.216 11 P CA 0.152 63.298 63.100 0.077 0.000 0.776 11 P CB 0.775 32.482 31.700 0.012 0.000 0.881 12 A N 5.405 128.169 122.820 -0.095 0.000 2.407 12 A HA 0.441 4.762 4.320 0.000 0.000 0.248 12 A C -1.894 175.469 177.584 -0.368 0.000 1.082 12 A CA -1.340 50.380 52.037 -0.528 0.000 0.785 12 A CB -1.020 17.655 19.000 -0.542 0.000 1.020 12 A HN 0.461 nan 8.150 nan 0.000 0.489 13 P HA 0.072 nan 4.420 nan 0.000 0.271 13 P C -0.922 176.230 177.300 -0.246 0.000 1.218 13 P CA -0.171 62.761 63.100 -0.280 0.000 0.780 13 P CB 0.645 32.139 31.700 -0.343 0.000 0.901 14 D N 2.759 123.064 120.400 -0.158 0.000 2.374 14 D HA 0.185 4.825 4.640 0.000 0.000 0.240 14 D C -0.080 176.151 176.300 -0.116 0.000 1.229 14 D CA -0.290 53.625 54.000 -0.142 0.000 0.895 14 D CB -0.494 40.249 40.800 -0.095 0.000 1.046 14 D HN 0.205 nan 8.370 nan 0.000 0.498 15 I N 4.772 125.234 120.570 -0.179 0.000 2.441 15 I HA 0.025 4.195 4.170 0.000 0.000 0.287 15 I C 1.582 177.620 176.117 -0.131 0.000 1.049 15 I CA -0.501 60.718 61.300 -0.134 0.000 1.381 15 I CB 1.443 39.280 38.000 -0.273 0.000 1.409 15 I HN 0.327 nan 8.210 nan 0.000 0.523 16 L N 6.164 127.364 121.223 -0.038 0.000 2.145 16 L HA 0.174 4.514 4.340 0.000 0.000 0.201 16 L C 0.706 177.574 176.870 -0.002 0.000 1.075 16 L CA 0.680 55.510 54.840 -0.018 0.000 0.773 16 L CB -0.170 41.900 42.059 0.018 0.000 0.936 16 L HN 0.700 nan 8.230 nan 0.000 0.451 17 R N -1.975 118.556 120.500 0.052 0.000 2.829 17 R HA 0.230 4.571 4.340 0.000 0.000 0.283 17 R C -1.182 175.216 176.300 0.164 0.000 1.013 17 R CA -0.932 55.224 56.100 0.093 0.000 0.848 17 R CB 0.467 30.786 30.300 0.031 0.000 1.291 17 R HN -0.056 nan 8.270 nan 0.000 0.496 18 C N 0.940 120.275 119.300 0.060 0.000 2.648 18 C HA 0.654 5.114 4.460 0.000 0.000 0.419 18 C C 1.253 176.094 174.990 -0.248 0.000 1.352 18 C CA 0.679 59.518 59.018 -0.298 0.000 1.816 18 C CB -0.196 27.131 27.740 -0.690 0.000 2.598 18 C HN 0.839 nan 8.230 nan 0.000 0.598 19 A N 4.063 126.778 122.820 -0.176 0.000 1.975 19 A HA 0.511 4.831 4.320 0.000 0.000 0.197 19 A C 0.100 177.757 177.584 0.122 0.000 1.537 19 A CA 0.737 52.785 52.037 0.018 0.000 0.972 19 A CB 0.033 19.188 19.000 0.259 0.000 1.019 19 A HN 1.535 nan 8.150 nan 0.000 0.488 20 Y N -3.373 116.957 120.300 0.050 0.000 2.677 20 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 20 Y C -0.846 175.131 175.900 0.128 0.000 1.196 20 Y CA -1.292 56.859 58.100 0.085 0.000 1.059 20 Y CB 0.553 39.100 38.460 0.145 0.000 1.315 20 Y HN 0.408 nan 8.280 nan 0.000 0.455 21 A N 1.435 124.396 122.820 0.236 0.000 2.386 21 A HA 0.648 4.968 4.320 0.000 0.000 0.311 21 A C -1.410 176.234 177.584 0.099 0.000 1.068 21 A CA -0.777 51.260 52.037 0.001 0.000 0.743 21 A CB 1.703 20.711 19.000 0.014 0.000 1.258 21 A HN 0.796 nan 8.150 nan 0.000 0.429 22 E N 2.357 122.538 120.200 -0.031 0.000 2.113 22 E HA 0.554 4.905 4.350 0.000 0.000 0.273 22 E C -1.521 175.001 176.600 -0.130 0.000 0.924 22 E CA -0.323 56.050 56.400 -0.044 0.000 0.764 22 E CB 0.706 30.403 29.700 -0.005 0.000 1.104 22 E HN 0.626 nan 8.360 nan 0.000 0.406 23 L N 4.530 125.659 121.223 -0.156 0.000 2.307 23 L HA 0.440 4.780 4.340 0.000 0.000 0.284 23 L C -0.352 176.470 176.870 -0.080 0.000 1.023 23 L CA -1.164 53.562 54.840 -0.190 0.000 0.810 23 L CB 1.797 43.691 42.059 -0.276 0.000 1.231 23 L HN 0.353 nan 8.230 nan 0.000 0.423 24 V N 3.955 123.863 119.914 -0.011 0.000 2.546 24 V HA 0.331 4.451 4.120 0.000 0.000 0.284 24 V C 0.182 176.356 176.094 0.133 0.000 1.050 24 V CA -0.430 61.892 62.300 0.036 0.000 0.981 24 V CB 1.700 33.538 31.823 0.026 0.000 0.990 24 V HN 0.555 nan 8.190 nan 0.000 0.474 25 V N 1.757 121.717 119.914 0.077 0.000 2.914 25 V HA 0.627 4.747 4.120 0.000 0.000 0.314 25 V C 0.681 176.794 176.094 0.031 0.000 1.084 25 V CA 0.144 62.493 62.300 0.081 0.000 0.963 25 V CB 1.601 33.481 31.823 0.094 0.000 1.025 25 V HN 0.847 nan 8.190 nan 0.000 0.432 26 T N -2.373 112.186 114.554 0.008 0.000 3.035 26 T HA 0.124 4.475 4.350 0.000 0.000 0.259 26 T C 0.413 175.114 174.700 0.001 0.000 1.078 26 T CA 1.164 63.262 62.100 -0.004 0.000 1.132 26 T CB -0.062 68.792 68.868 -0.024 0.000 0.900 26 T HN 0.823 nan 8.240 nan 0.000 0.480 27 D N 0.351 120.755 120.400 0.007 0.000 2.421 27 D HA 0.255 4.895 4.640 0.000 0.000 0.254 27 D C 0.623 176.939 176.300 0.027 0.000 1.238 27 D CA -0.611 53.395 54.000 0.010 0.000 0.919 27 D CB 1.674 42.475 40.800 0.002 0.000 1.152 27 D HN 0.030 nan 8.370 nan 0.000 0.552 28 L N 4.489 125.728 121.223 0.027 0.000 2.046 28 L HA -0.037 4.303 4.340 0.000 0.000 0.208 28 L C 2.192 179.091 176.870 0.047 0.000 1.077 28 L CA 2.303 57.165 54.840 0.036 0.000 0.747 28 L CB -0.420 41.654 42.059 0.024 0.000 0.896 28 L HN 0.533 nan 8.230 nan 0.000 0.432 29 A N -0.770 122.070 122.820 0.034 0.000 1.877 29 A HA -0.251 4.069 4.320 0.000 0.000 0.216 29 A C 2.342 179.955 177.584 0.049 0.000 1.186 29 A CA 2.013 54.071 52.037 0.035 0.000 0.620 29 A CB -0.500 18.513 19.000 0.022 0.000 0.822 29 A HN 0.469 nan 8.150 nan 0.000 0.443 30 K N -0.161 120.266 120.400 0.044 0.000 2.097 30 K HA -0.074 4.246 4.320 0.000 0.000 0.206 30 K C 2.356 179.012 176.600 0.092 0.000 1.049 30 K CA 1.476 57.791 56.287 0.048 0.000 0.933 30 K CB -0.194 32.316 32.500 0.017 0.000 0.717 30 K HN 0.435 nan 8.250 nan 0.000 0.442 31 S N 0.768 116.538 115.700 0.117 0.000 2.368 31 S HA -0.123 4.347 4.470 0.000 0.000 0.224 31 S C 1.888 176.676 174.600 0.313 0.000 1.029 31 S CA 0.939 59.283 58.200 0.240 0.000 0.988 31 S CB -0.129 63.216 63.200 0.241 0.000 0.838 31 S HN 0.295 nan 8.310 nan 0.000 0.462 32 R N 1.494 122.105 120.500 0.185 0.000 2.096 32 R HA -0.117 4.223 4.340 0.000 0.000 0.235 32 R C 2.146 178.521 176.300 0.124 0.000 1.127 32 R CA 1.625 57.814 56.100 0.149 0.000 0.968 32 R CB -0.348 29.997 30.300 0.074 0.000 0.861 32 R HN 0.367 nan 8.270 nan 0.000 0.440 33 N N -0.121 118.641 118.700 0.102 0.000 2.120 33 N HA -0.213 4.527 4.740 0.000 0.000 0.188 33 N C 1.532 177.079 175.510 0.062 0.000 1.024 33 N CA 1.500 54.588 53.050 0.064 0.000 0.852 33 N CB -0.308 38.213 38.487 0.058 0.000 1.003 33 N HN 0.213 nan 8.380 nan 0.000 0.424 34 F N -0.118 119.785 119.950 -0.077 0.000 2.075 34 F HA -0.106 4.421 4.527 0.000 0.000 0.297 34 F C 1.571 177.222 175.800 -0.249 0.000 1.113 34 F CA 1.516 59.392 58.000 -0.205 0.000 1.218 34 F CB -0.617 38.184 39.000 -0.331 0.000 0.984 34 F HN 0.088 nan 8.300 nan 0.000 0.472 35 Y N -0.795 119.537 120.300 0.053 0.000 2.314 35 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 35 Y C 2.280 178.066 175.900 -0.190 0.000 1.129 35 Y CA 1.417 59.454 58.100 -0.105 0.000 1.201 35 Y CB -0.700 37.774 38.460 0.023 0.000 0.999 35 Y HN -0.072 nan 8.280 nan 0.000 0.541 36 V N -0.809 119.112 119.914 0.012 0.000 2.490 36 V HA -0.117 4.003 4.120 0.000 0.000 0.238 36 V C 1.613 177.636 176.094 -0.118 0.000 1.056 36 V CA 1.474 63.732 62.300 -0.069 0.000 1.075 36 V CB -0.353 31.454 31.823 -0.026 0.000 0.746 36 V HN 0.208 nan 8.190 nan 0.000 0.479 37 D N 0.380 120.728 120.400 -0.087 0.000 2.123 37 D HA -0.083 4.557 4.640 0.000 0.000 0.200 37 D C 2.111 178.323 176.300 -0.146 0.000 0.976 37 D CA 1.217 55.160 54.000 -0.096 0.000 0.831 37 D CB 0.001 40.768 40.800 -0.055 0.000 0.974 37 D HN 0.296 nan 8.370 nan 0.000 0.469 38 V N 0.948 120.738 119.914 -0.207 0.000 2.300 38 V HA -0.087 4.033 4.120 0.000 0.000 0.241 38 V C 2.491 178.378 176.094 -0.344 0.000 1.034 38 V CA 0.922 63.055 62.300 -0.279 0.000 1.021 38 V CB -0.318 31.277 31.823 -0.380 0.000 0.662 38 V HN 0.119 nan 8.190 nan 0.000 0.458 39 L N 0.334 121.285 121.223 -0.454 0.000 2.492 39 L HA 0.264 4.604 4.340 0.000 0.000 0.223 39 L C 1.785 178.454 176.870 -0.335 0.000 1.132 39 L CA 0.932 55.520 54.840 -0.421 0.000 0.850 39 L CB -0.503 41.251 42.059 -0.509 0.000 0.966 39 L HN 0.630 nan 8.230 nan 0.000 0.454 40 G N 0.675 109.297 108.800 -0.297 0.000 2.148 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 40 G C 0.282 174.909 174.900 -0.455 0.000 0.981 40 G CA -0.103 44.800 45.100 -0.329 0.000 0.670 40 G HN 0.216 nan 8.290 nan 0.000 0.528 41 L N 0.896 121.909 121.223 -0.350 0.000 2.482 41 L HA 0.322 4.662 4.340 0.000 0.000 0.273 41 L C 1.037 177.672 176.870 -0.392 0.000 1.228 41 L CA -0.535 54.109 54.840 -0.328 0.000 0.827 41 L CB 0.348 42.294 42.059 -0.189 0.000 1.099 41 L HN 0.196 nan 8.230 nan 0.000 0.494 42 H N 1.045 120.115 119.070 -0.000 0.000 2.473 42 H HA 0.251 4.807 4.556 0.000 0.000 0.327 42 H C -0.617 174.718 175.328 0.012 0.000 1.105 42 H CA -0.662 55.397 56.048 0.018 0.000 1.280 42 H CB 1.657 31.445 29.762 0.042 0.000 1.450 42 H HN 0.191 nan 8.280 nan 0.000 0.492 43 V N 3.138 123.112 119.914 0.100 0.000 2.455 43 V HA -0.023 4.097 4.120 0.000 0.000 0.273 43 V C 1.006 177.138 176.094 0.064 0.000 1.045 43 V CA 0.186 62.527 62.300 0.068 0.000 0.976 43 V CB 1.250 33.096 31.823 0.037 0.000 0.993 43 V HN 0.837 nan 8.190 nan 0.000 0.475 44 S N 3.285 119.012 115.700 0.045 0.000 2.456 44 S HA 0.190 4.661 4.470 0.000 0.000 0.224 44 S C -0.157 174.506 174.600 0.106 0.000 1.035 44 S CA 0.425 58.594 58.200 -0.052 0.000 0.940 44 S CB 0.130 63.094 63.200 -0.394 0.000 0.799 44 S HN 0.749 nan 8.310 nan 0.000 0.508 45 Y N 1.097 121.419 120.300 0.037 0.000 2.573 45 Y HA 0.421 4.971 4.550 0.000 0.000 0.328 45 Y C -1.959 174.033 175.900 0.153 0.000 1.170 45 Y CA -1.000 57.132 58.100 0.053 0.000 1.078 45 Y CB 0.797 39.211 38.460 -0.077 0.000 1.341 45 Y HN 0.185 nan 8.280 nan 0.000 0.459 46 E N 2.942 122.747 120.200 -0.658 0.000 2.392 46 E HA 0.600 4.951 4.350 0.000 0.000 0.279 46 E C -2.035 174.289 176.600 -0.459 0.000 0.964 46 E CA -0.920 55.312 56.400 -0.280 0.000 0.777 46 E CB 3.065 32.704 29.700 -0.102 0.000 1.249 46 E HN 0.500 nan 8.360 nan 0.000 0.449 47 D N 0.097 120.429 120.400 -0.114 0.000 2.958 47 D HA 0.140 4.780 4.640 0.000 0.000 0.306 47 D C 0.149 176.453 176.300 0.006 0.000 1.226 47 D CA -0.656 53.313 54.000 -0.052 0.000 1.032 47 D CB 0.149 40.992 40.800 0.071 0.000 1.400 47 D HN 0.494 nan 8.370 nan 0.000 0.587 48 E N -1.045 119.169 120.200 0.023 0.000 2.482 48 E HA 0.081 4.432 4.350 0.000 0.000 0.196 48 E C 0.408 177.026 176.600 0.031 0.000 1.047 48 E CA 0.337 56.749 56.400 0.020 0.000 0.869 48 E CB -0.032 29.679 29.700 0.018 0.000 0.836 48 E HN 0.264 nan 8.360 nan 0.000 0.520 49 N N -0.116 118.615 118.700 0.051 0.000 2.257 49 N HA 0.079 4.819 4.740 0.000 0.000 0.200 49 N C -0.078 175.456 175.510 0.041 0.000 1.163 49 N CA 0.305 53.383 53.050 0.047 0.000 0.891 49 N CB 1.003 39.524 38.487 0.057 0.000 1.067 49 N HN 0.081 nan 8.380 nan 0.000 0.497 50 Q N 0.218 120.061 119.800 0.072 0.000 2.418 50 Q HA 0.565 4.905 4.340 0.000 0.000 0.282 50 Q C -1.255 174.779 176.000 0.056 0.000 1.044 50 Q CA -0.471 55.348 55.803 0.027 0.000 0.813 50 Q CB 3.089 31.866 28.738 0.064 0.000 1.428 50 Q HN -0.002 nan 8.270 nan 0.000 0.402 51 I N 1.514 122.040 120.570 -0.073 0.000 2.498 51 I HA 0.373 4.543 4.170 0.000 0.000 0.290 51 I C -1.477 174.553 176.117 -0.146 0.000 1.032 51 I CA -0.787 60.511 61.300 -0.003 0.000 1.073 51 I CB 1.350 39.339 38.000 -0.019 0.000 1.251 51 I HN 0.508 nan 8.210 nan 0.000 0.426 52 Y N 6.421 126.717 120.300 -0.006 0.000 2.331 52 Y HA 0.646 5.196 4.550 0.000 0.000 0.338 52 Y C -0.333 175.548 175.900 -0.033 0.000 0.976 52 Y CA -0.550 57.517 58.100 -0.056 0.000 1.137 52 Y CB 1.327 39.813 38.460 0.044 0.000 1.172 52 Y HN 0.268 nan 8.280 nan 0.000 0.478 53 L N 4.841 126.102 121.223 0.064 0.000 2.370 53 L HA 0.758 5.098 4.340 0.000 0.000 0.266 53 L C -0.524 176.416 176.870 0.117 0.000 1.002 53 L CA -1.146 53.730 54.840 0.060 0.000 0.818 53 L CB 2.624 44.675 42.059 -0.014 0.000 1.325 53 L HN 0.622 nan 8.230 nan 0.000 0.418 54 R N 0.039 120.611 120.500 0.120 0.000 2.808 54 R HA 0.727 5.067 4.340 0.000 0.000 0.272 54 R C -0.767 175.656 176.300 0.205 0.000 0.995 54 R CA -0.712 55.477 56.100 0.149 0.000 0.917 54 R CB 1.821 32.166 30.300 0.075 0.000 1.217 54 R HN 0.630 nan 8.270 nan 0.000 0.471 55 S N 0.596 116.435 115.700 0.231 0.000 2.655 55 S HA 0.144 4.614 4.470 0.000 0.000 0.265 55 S C 0.635 175.413 174.600 0.296 0.000 1.240 55 S CA -0.743 57.620 58.200 0.271 0.000 0.986 55 S CB 0.435 63.819 63.200 0.306 0.000 0.985 55 S HN 0.605 nan 8.310 nan 0.000 0.562 56 F N 1.208 121.234 119.950 0.126 0.000 2.216 56 F HA 0.018 4.545 4.527 0.000 0.000 0.300 56 F C 2.016 177.847 175.800 0.051 0.000 1.085 56 F CA 1.648 59.679 58.000 0.051 0.000 1.326 56 F CB -0.248 38.805 39.000 0.088 0.000 1.027 56 F HN 0.756 nan 8.300 nan 0.000 0.497 57 E N -0.547 119.749 120.200 0.159 0.000 2.476 57 E HA 0.008 4.358 4.350 0.000 0.000 0.196 57 E C 0.104 176.728 176.600 0.040 0.000 1.029 57 E CA -0.188 56.251 56.400 0.066 0.000 0.896 57 E CB 0.162 29.957 29.700 0.158 0.000 1.012 57 E HN 0.171 nan 8.360 nan 0.000 0.475 58 E N 0.403 120.625 120.200 0.036 0.000 2.354 58 E HA 0.036 4.386 4.350 0.000 0.000 0.269 58 E C 0.020 176.610 176.600 -0.017 0.000 1.036 58 E CA -0.190 56.202 56.400 -0.013 0.000 0.876 58 E CB 0.447 30.130 29.700 -0.029 0.000 1.009 58 E HN 0.143 nan 8.360 nan 0.000 0.416 59 F N 3.977 123.854 119.950 -0.122 0.000 2.712 59 F HA 0.328 4.855 4.527 0.000 0.000 0.297 59 F C 0.603 176.297 175.800 -0.177 0.000 1.114 59 F CA -0.626 57.272 58.000 -0.170 0.000 1.305 59 F CB -0.506 38.343 39.000 -0.252 0.000 1.086 59 F HN 0.364 nan 8.300 nan 0.000 0.599 60 I N -0.665 119.330 120.570 -0.959 0.000 3.079 60 I HA 0.126 4.296 4.170 0.000 0.000 0.295 60 I C 2.085 178.049 176.117 -0.255 0.000 1.094 60 I CA -0.414 60.538 61.300 -0.581 0.000 1.295 60 I CB 0.253 37.926 38.000 -0.546 0.000 1.443 60 I HN 0.120 nan 8.210 nan 0.000 0.607 61 H N 2.081 120.988 119.070 -0.272 0.000 2.387 61 H HA -0.120 4.436 4.556 0.000 0.000 0.299 61 H C -0.117 175.156 175.328 -0.092 0.000 1.099 61 H CA 2.011 57.961 56.048 -0.164 0.000 1.315 61 H CB 0.171 29.847 29.762 -0.144 0.000 1.380 61 H HN 0.820 nan 8.280 nan 0.000 0.513 62 H N -3.101 115.932 119.070 -0.063 0.000 3.003 62 H HA 0.173 4.729 4.556 0.000 0.000 0.327 62 H C -0.617 174.710 175.328 -0.002 0.000 1.353 62 H CA -0.625 55.389 56.048 -0.057 0.000 1.142 62 H CB 0.526 30.294 29.762 0.010 0.000 1.864 62 H HN 0.028 nan 8.280 nan 0.000 0.529 63 N N -0.518 118.316 118.700 0.222 0.000 2.227 63 N HA 0.190 4.930 4.740 0.000 0.000 0.196 63 N C -0.673 175.040 175.510 0.339 0.000 1.142 63 N CA 0.019 53.225 53.050 0.260 0.000 0.887 63 N CB 1.109 39.756 38.487 0.266 0.000 1.022 63 N HN 0.251 nan 8.380 nan 0.000 0.500 64 L N 0.837 122.222 121.223 0.269 0.000 2.543 64 L HA 0.483 4.823 4.340 0.000 0.000 0.265 64 L C -1.842 174.961 176.870 -0.113 0.000 0.945 64 L CA -0.792 54.120 54.840 0.121 0.000 0.869 64 L CB 1.890 44.002 42.059 0.089 0.000 1.294 64 L HN -0.305 nan 8.230 nan 0.000 0.405 65 V N 5.944 125.724 119.914 -0.224 0.000 2.409 65 V HA 0.501 4.621 4.120 0.000 0.000 0.291 65 V C -0.236 175.642 176.094 -0.360 0.000 1.020 65 V CA -0.518 61.467 62.300 -0.525 0.000 0.848 65 V CB 1.637 33.055 31.823 -0.675 0.000 0.990 65 V HN 0.601 nan 8.190 nan 0.000 0.430 66 L N 4.483 125.494 121.223 -0.353 0.000 2.272 66 L HA 0.579 4.919 4.340 0.000 0.000 0.289 66 L C 0.098 176.859 176.870 -0.182 0.000 1.032 66 L CA -0.036 54.671 54.840 -0.221 0.000 0.810 66 L CB 1.472 43.432 42.059 -0.165 0.000 1.205 66 L HN 0.560 nan 8.230 nan 0.000 0.422 67 T N 2.825 117.307 114.554 -0.120 0.000 2.809 67 T HA 0.203 4.553 4.350 0.000 0.000 0.284 67 T C -0.165 174.519 174.700 -0.027 0.000 0.992 67 T CA -0.642 61.411 62.100 -0.078 0.000 0.957 67 T CB 1.662 70.484 68.868 -0.076 0.000 0.942 67 T HN 0.425 nan 8.240 nan 0.000 0.439 68 K N 2.307 122.701 120.400 -0.010 0.000 2.448 68 K HA 0.477 4.797 4.320 0.000 0.000 0.278 68 K C 0.256 176.859 176.600 0.005 0.000 1.009 68 K CA -0.022 56.267 56.287 0.004 0.000 0.995 68 K CB 0.090 32.596 32.500 0.010 0.000 0.917 68 K HN 0.813 nan 8.250 nan 0.000 0.481 69 G N 3.154 111.958 108.800 0.007 0.000 2.649 69 G HA2 0.301 4.261 3.960 0.000 0.000 0.290 69 G HA3 0.301 4.261 3.960 0.000 0.000 0.290 69 G C -2.461 172.440 174.900 0.002 0.000 1.426 69 G CA -0.923 44.180 45.100 0.005 0.000 0.794 69 G HN 0.471 nan 8.290 nan 0.000 0.483 70 P HA 0.108 nan 4.420 nan 0.000 0.221 70 P C 0.213 177.507 177.300 -0.011 0.000 1.155 70 P CA 0.587 63.683 63.100 -0.007 0.000 0.812 70 P CB 0.668 32.364 31.700 -0.007 0.000 0.801 71 V N 0.746 120.654 119.914 -0.009 0.000 2.443 71 V HA 0.534 4.654 4.120 0.000 0.000 0.293 71 V C 0.179 176.272 176.094 -0.001 0.000 1.021 71 V CA -1.393 60.898 62.300 -0.015 0.000 0.848 71 V CB 1.288 33.099 31.823 -0.018 0.000 0.998 71 V HN 0.104 nan 8.190 nan 0.000 0.424 72 A N 4.002 126.815 122.820 -0.012 0.000 2.511 72 A HA 0.810 5.130 4.320 0.000 0.000 0.242 72 A C 0.447 178.092 177.584 0.102 0.000 1.069 72 A CA 0.782 52.838 52.037 0.031 0.000 0.763 72 A CB 0.251 19.171 19.000 -0.132 0.000 1.001 72 A HN 1.921 nan 8.150 nan 0.000 0.498 73 A N 1.487 124.443 122.820 0.227 0.000 2.544 73 A HA 0.532 4.853 4.320 0.000 0.000 0.291 73 A C -1.146 176.455 177.584 0.028 0.000 1.055 73 A CA -0.594 51.535 52.037 0.154 0.000 0.651 73 A CB 0.166 19.183 19.000 0.028 0.000 1.296 73 A HN 1.936 nan 8.150 nan 0.000 0.431 74 L N 0.734 121.924 121.223 -0.056 0.000 2.319 74 L HA 0.537 4.877 4.340 0.000 0.000 0.280 74 L C 1.067 177.870 176.870 -0.111 0.000 1.099 74 L CA 0.514 55.272 54.840 -0.137 0.000 0.828 74 L CB 0.637 42.623 42.059 -0.123 0.000 1.150 74 L HN 0.859 nan 8.230 nan 0.000 0.442 75 K N 3.775 124.101 120.400 -0.124 0.000 2.276 75 K HA 0.478 4.798 4.320 0.000 0.000 0.198 75 K C -0.192 176.315 176.600 -0.154 0.000 1.052 75 K CA 0.628 56.848 56.287 -0.112 0.000 0.984 75 K CB 0.394 32.842 32.500 -0.086 0.000 0.836 75 K HN 0.762 nan 8.250 nan 0.000 0.490 76 A N 1.342 124.042 122.820 -0.200 0.000 2.566 76 A HA 0.458 4.778 4.320 0.000 0.000 0.297 76 A C -1.272 176.049 177.584 -0.439 0.000 1.059 76 A CA -0.961 50.907 52.037 -0.282 0.000 0.691 76 A CB 1.000 19.826 19.000 -0.289 0.000 1.282 76 A HN 0.222 nan 8.150 nan 0.000 0.401 77 M N 1.720 120.980 119.600 -0.568 0.000 2.125 77 M HA 0.789 5.269 4.480 0.000 0.000 0.321 77 M C -0.303 175.399 176.300 -0.997 0.000 0.983 77 M CA -0.515 54.136 55.300 -1.082 0.000 0.934 77 M CB 1.576 33.261 32.600 -1.524 0.000 1.542 77 M HN 0.932 nan 8.290 nan 0.000 0.424 78 A N 3.904 126.160 122.820 -0.939 0.000 2.317 78 A HA 0.887 5.207 4.320 0.000 0.000 0.327 78 A C -1.493 175.716 177.584 -0.625 0.000 1.178 78 A CA -0.493 51.093 52.037 -0.752 0.000 0.817 78 A CB 0.671 19.051 19.000 -1.033 0.000 1.189 78 A HN 0.806 nan 8.150 nan 0.000 0.489 79 F N 1.035 120.842 119.950 -0.238 0.000 2.458 79 F HA 0.556 5.083 4.527 0.000 0.000 0.336 79 F C 0.711 176.377 175.800 -0.223 0.000 1.114 79 F CA -0.425 57.489 58.000 -0.143 0.000 0.987 79 F CB 1.845 40.762 39.000 -0.139 0.000 1.130 79 F HN 0.641 nan 8.300 nan 0.000 0.458 80 R N 2.592 122.994 120.500 -0.164 0.000 2.357 80 R HA 0.672 5.012 4.340 0.000 0.000 0.296 80 R C -0.891 175.313 176.300 -0.161 0.000 1.052 80 R CA -0.571 55.167 56.100 -0.603 0.000 0.988 80 R CB 1.075 31.030 30.300 -0.576 0.000 1.025 80 R HN 0.640 nan 8.270 nan 0.000 0.469 81 V N 1.689 121.546 119.914 -0.096 0.000 2.975 81 V HA 0.425 4.545 4.120 0.000 0.000 0.318 81 V C 1.198 177.389 176.094 0.161 0.000 1.077 81 V CA -0.783 61.557 62.300 0.067 0.000 1.000 81 V CB 1.765 33.656 31.823 0.113 0.000 1.066 81 V HN 0.925 nan 8.190 nan 0.000 0.452 82 R N 0.615 121.171 120.500 0.094 0.000 2.115 82 R HA 0.054 4.394 4.340 0.000 0.000 0.226 82 R C 0.810 177.118 176.300 0.013 0.000 1.100 82 R CA 1.581 57.744 56.100 0.104 0.000 0.980 82 R CB -0.020 30.290 30.300 0.016 0.000 0.875 82 R HN 1.055 nan 8.270 nan 0.000 0.445 83 T N -5.011 109.454 114.554 -0.149 0.000 2.864 83 T HA 0.361 4.712 4.350 0.000 0.000 0.299 83 T C -2.444 172.007 174.700 -0.415 0.000 1.166 83 T CA -1.925 59.854 62.100 -0.535 0.000 1.007 83 T CB 2.210 70.892 68.868 -0.310 0.000 1.219 83 T HN -0.263 nan 8.240 nan 0.000 0.506 84 P HA -0.058 nan 4.420 nan 0.000 0.216 84 P C 0.988 178.266 177.300 -0.037 0.000 1.150 84 P CA 1.123 64.140 63.100 -0.139 0.000 0.843 84 P CB 0.048 31.674 31.700 -0.123 0.000 0.787 85 E N -0.878 119.273 120.200 -0.083 0.000 2.338 85 E HA -0.126 4.224 4.350 0.000 0.000 0.197 85 E C 1.487 178.078 176.600 -0.015 0.000 1.007 85 E CA 0.765 57.145 56.400 -0.034 0.000 0.849 85 E CB -0.937 28.733 29.700 -0.049 0.000 0.774 85 E HN 0.330 nan 8.360 nan 0.000 0.506 86 D N -0.300 120.086 120.400 -0.023 0.000 2.312 86 D HA -0.068 4.572 4.640 0.000 0.000 0.211 86 D C 1.558 177.877 176.300 0.030 0.000 0.964 86 D CA 0.462 54.453 54.000 -0.015 0.000 0.877 86 D CB 0.368 41.155 40.800 -0.022 0.000 0.924 86 D HN 0.095 nan 8.370 nan 0.000 0.515 87 V N 1.381 121.351 119.914 0.092 0.000 2.453 87 V HA -0.167 3.953 4.120 0.000 0.000 0.247 87 V C 2.008 178.175 176.094 0.121 0.000 1.048 87 V CA 1.351 63.745 62.300 0.156 0.000 1.049 87 V CB -0.223 31.731 31.823 0.218 0.000 0.672 87 V HN 0.060 nan 8.190 nan 0.000 0.457 88 D N 0.301 120.753 120.400 0.087 0.000 2.117 88 D HA -0.162 4.478 4.640 0.000 0.000 0.197 88 D C 2.222 178.561 176.300 0.065 0.000 0.987 88 D CA 1.242 55.288 54.000 0.076 0.000 0.829 88 D CB -0.082 40.750 40.800 0.052 0.000 0.961 88 D HN 0.416 nan 8.370 nan 0.000 0.460 89 K N 0.837 121.256 120.400 0.033 0.000 2.026 89 K HA -0.082 4.238 4.320 0.000 0.000 0.208 89 K C 2.195 178.812 176.600 0.029 0.000 1.048 89 K CA 1.183 57.480 56.287 0.017 0.000 0.929 89 K CB -0.106 32.373 32.500 -0.035 0.000 0.713 89 K HN 0.003 nan 8.250 nan 0.000 0.439 90 A N 1.397 124.204 122.820 -0.022 0.000 1.908 90 A HA -0.272 4.048 4.320 0.000 0.000 0.218 90 A C 2.094 179.814 177.584 0.227 0.000 1.181 90 A CA 1.891 53.910 52.037 -0.031 0.000 0.627 90 A CB -0.518 18.339 19.000 -0.239 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.445 91 E N -0.281 120.034 120.200 0.192 0.000 2.077 91 E HA -0.122 4.229 4.350 0.000 0.000 0.193 91 E C 2.121 178.838 176.600 0.195 0.000 0.989 91 E CA 1.071 57.599 56.400 0.214 0.000 0.800 91 E CB -0.259 29.540 29.700 0.165 0.000 0.746 91 E HN 0.545 nan 8.360 nan 0.000 0.452 92 A N 0.030 122.938 122.820 0.147 0.000 1.930 92 A HA -0.178 4.142 4.320 0.000 0.000 0.217 92 A C 2.005 179.653 177.584 0.107 0.000 1.175 92 A CA 1.283 53.385 52.037 0.108 0.000 0.627 92 A CB -0.849 18.198 19.000 0.079 0.000 0.815 92 A HN 0.542 nan 8.150 nan 0.000 0.443 93 Y N -1.132 119.157 120.300 -0.019 0.000 2.145 93 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 93 Y C 2.181 177.983 175.900 -0.165 0.000 1.145 93 Y CA 2.214 60.240 58.100 -0.123 0.000 1.148 93 Y CB -0.371 37.959 38.460 -0.217 0.000 0.981 93 Y HN 0.387 nan 8.280 nan 0.000 0.507 94 Y N 0.195 120.612 120.300 0.195 0.000 2.373 94 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 94 Y C 2.447 178.371 175.900 0.040 0.000 1.129 94 Y CA 1.425 59.603 58.100 0.129 0.000 1.226 94 Y CB -0.273 38.299 38.460 0.186 0.000 1.000 94 Y HN 0.218 nan 8.280 nan 0.000 0.549 95 Q N 0.047 119.945 119.800 0.163 0.000 2.119 95 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 95 Q C 1.991 177.994 176.000 0.004 0.000 0.972 95 Q CA 1.455 57.308 55.803 0.083 0.000 0.847 95 Q CB -0.236 28.549 28.738 0.077 0.000 0.903 95 Q HN 0.619 nan 8.270 nan 0.000 0.433 96 E N 1.032 121.199 120.200 -0.055 0.000 2.150 96 E HA -0.119 4.231 4.350 0.000 0.000 0.193 96 E C 1.860 178.376 176.600 -0.141 0.000 0.985 96 E CA 0.358 56.690 56.400 -0.113 0.000 0.814 96 E CB 0.061 29.655 29.700 -0.176 0.000 0.752 96 E HN 0.280 nan 8.360 nan 0.000 0.466 97 L N -0.360 120.756 121.223 -0.178 0.000 2.551 97 L HA 0.054 4.394 4.340 0.000 0.000 0.228 97 L C 1.386 178.214 176.870 -0.071 0.000 1.153 97 L CA 0.594 55.337 54.840 -0.161 0.000 0.851 97 L CB -0.114 41.825 42.059 -0.200 0.000 0.959 97 L HN 0.460 nan 8.230 nan 0.000 0.451 98 G N -0.721 108.062 108.800 -0.029 0.000 2.137 98 G HA2 -0.248 3.713 3.960 0.000 0.000 0.237 98 G HA3 -0.248 3.713 3.960 0.000 0.000 0.237 98 G C 0.120 175.031 174.900 0.018 0.000 1.002 98 G CA -0.047 45.048 45.100 -0.008 0.000 0.702 98 G HN 0.323 nan 8.290 nan 0.000 0.515 99 C N 0.115 119.456 119.300 0.068 0.000 2.398 99 C HA 0.698 5.158 4.460 0.000 0.000 0.364 99 C C 1.235 176.275 174.990 0.083 0.000 1.219 99 C CA -0.900 58.170 59.018 0.087 0.000 2.312 99 C CB 1.140 28.998 27.740 0.196 0.000 2.428 99 C HN 0.682 nan 8.230 nan 0.000 0.564 100 R N 1.549 122.078 120.500 0.049 0.000 2.442 100 R HA 0.410 4.750 4.340 0.000 0.000 0.291 100 R C 0.043 176.380 176.300 0.062 0.000 1.069 100 R CA 0.508 56.636 56.100 0.047 0.000 1.022 100 R CB 0.506 30.819 30.300 0.022 0.000 0.976 100 R HN 0.980 nan 8.270 nan 0.000 0.443 101 T N 0.299 114.903 114.554 0.084 0.000 2.906 101 T HA 0.416 4.766 4.350 0.000 0.000 0.295 101 T C -0.880 173.896 174.700 0.127 0.000 1.075 101 T CA -0.946 61.218 62.100 0.107 0.000 1.005 101 T CB 1.968 70.924 68.868 0.145 0.000 1.136 101 T HN 0.688 nan 8.240 nan 0.000 0.498 102 E N 0.422 120.730 120.200 0.180 0.000 2.278 102 E HA 0.511 4.861 4.350 0.000 0.000 0.272 102 E C -1.317 175.501 176.600 0.363 0.000 0.890 102 E CA -0.781 55.771 56.400 0.254 0.000 0.770 102 E CB 1.892 31.782 29.700 0.316 0.000 1.212 102 E HN 0.649 nan 8.360 nan 0.000 0.415 103 R N 3.166 123.811 120.500 0.242 0.000 2.445 103 R HA 0.457 4.798 4.340 0.000 0.000 0.308 103 R C -1.070 175.260 176.300 0.049 0.000 0.961 103 R CA -0.426 55.798 56.100 0.207 0.000 0.862 103 R CB 1.029 31.421 30.300 0.153 0.000 1.144 103 R HN 0.427 nan 8.270 nan 0.000 0.447 104 R N 4.348 124.825 120.500 -0.039 0.000 2.435 104 R HA 0.215 4.555 4.340 0.000 0.000 0.308 104 R C 0.151 176.402 176.300 -0.081 0.000 0.975 104 R CA -0.727 55.235 56.100 -0.230 0.000 0.867 104 R CB 1.647 31.509 30.300 -0.730 0.000 1.171 104 R HN 0.663 nan 8.270 nan 0.000 0.470 105 K N 0.690 121.067 120.400 -0.039 0.000 2.152 105 K HA -0.136 4.184 4.320 0.000 0.000 0.206 105 K C 0.224 176.822 176.600 -0.004 0.000 1.048 105 K CA 1.178 57.469 56.287 0.006 0.000 0.933 105 K CB 0.241 32.744 32.500 0.004 0.000 0.721 105 K HN 0.441 nan 8.250 nan 0.000 0.447 106 D N -0.254 120.113 120.400 -0.055 0.000 2.402 106 D HA 0.141 4.781 4.640 0.000 0.000 0.216 106 D C 0.522 176.776 176.300 -0.076 0.000 1.128 106 D CA 0.350 54.316 54.000 -0.057 0.000 0.833 106 D CB 0.793 41.553 40.800 -0.068 0.000 0.971 106 D HN 0.282 nan 8.370 nan 0.000 0.503 107 G N 0.320 109.069 108.800 -0.085 0.000 2.746 107 G HA2 -0.266 3.694 3.960 0.000 0.000 0.685 107 G HA3 -0.266 3.694 3.960 0.000 0.000 0.685 107 G C 0.024 174.836 174.900 -0.147 0.000 1.350 107 G CA -0.775 44.303 45.100 -0.036 0.000 0.837 107 G HN 0.129 nan 8.290 nan 0.000 0.564 108 F N 0.042 120.013 119.950 0.035 0.000 2.656 108 F HA 0.408 4.935 4.527 0.000 0.000 0.291 108 F C 1.650 177.467 175.800 0.029 0.000 1.122 108 F CA 1.004 59.027 58.000 0.037 0.000 1.427 108 F CB 0.658 39.693 39.000 0.058 0.000 1.125 108 F HN 0.768 nan 8.300 nan 0.000 0.583 109 V N -2.965 117.067 119.914 0.197 0.000 3.130 109 V HA 0.477 4.597 4.120 0.000 0.000 0.310 109 V C -0.393 175.719 176.094 0.030 0.000 1.158 109 V CA -1.815 60.572 62.300 0.144 0.000 1.029 109 V CB 1.611 33.506 31.823 0.120 0.000 1.057 109 V HN -0.136 nan 8.190 nan 0.000 0.436 110 K N 0.903 121.271 120.400 -0.054 0.000 2.380 110 K HA 0.478 4.798 4.320 0.000 0.000 0.267 110 K C 1.229 177.511 176.600 -0.529 0.000 0.990 110 K CA 0.875 56.894 56.287 -0.447 0.000 0.946 110 K CB 0.482 32.422 32.500 -0.933 0.000 0.937 110 K HN 1.676 nan 8.250 nan 0.000 0.491 111 G N 1.021 109.416 108.800 -0.675 0.000 2.205 111 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 111 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 111 G C 0.014 174.702 174.900 -0.353 0.000 0.980 111 G CA -0.131 44.493 45.100 -0.792 0.000 0.632 111 G HN 0.407 nan 8.290 nan 0.000 0.533 112 I N 0.928 121.353 120.570 -0.242 0.000 2.569 112 I HA 0.623 4.794 4.170 0.000 0.000 0.296 112 I C 1.213 177.287 176.117 -0.070 0.000 1.028 112 I CA -0.030 61.150 61.300 -0.201 0.000 1.082 112 I CB 1.141 38.992 38.000 -0.249 0.000 1.264 112 I HN 0.120 nan 8.210 nan 0.000 0.429 113 G N 3.368 112.181 108.800 0.021 0.000 2.975 113 G HA2 0.068 4.028 3.960 0.000 0.000 0.159 113 G HA3 0.068 4.028 3.960 0.000 0.000 0.159 113 G C -0.502 174.477 174.900 0.131 0.000 1.525 113 G CA -0.124 45.015 45.100 0.066 0.000 1.075 113 G HN 0.564 nan 8.290 nan 0.000 0.574 114 D N 0.623 121.120 120.400 0.162 0.000 2.520 114 D HA 0.407 5.047 4.640 0.000 0.000 0.243 114 D C 0.100 176.571 176.300 0.286 0.000 1.160 114 D CA 0.888 54.998 54.000 0.184 0.000 0.877 114 D CB 0.337 41.242 40.800 0.175 0.000 1.150 114 D HN 0.545 nan 8.370 nan 0.000 0.494 115 A N 3.507 126.507 122.820 0.301 0.000 2.539 115 A HA 0.620 4.940 4.320 0.000 0.000 0.296 115 A C -1.709 176.165 177.584 0.482 0.000 1.073 115 A CA -0.851 51.449 52.037 0.438 0.000 0.700 115 A CB 1.429 20.737 19.000 0.513 0.000 1.296 115 A HN 0.558 nan 8.150 nan 0.000 0.405 116 L N 1.258 122.754 121.223 0.454 0.000 2.333 116 L HA 0.712 5.052 4.340 0.000 0.000 0.280 116 L C -0.212 176.820 176.870 0.270 0.000 1.004 116 L CA -0.109 54.971 54.840 0.400 0.000 0.820 116 L CB 1.329 43.613 42.059 0.374 0.000 1.247 116 L HN 0.765 nan 8.230 nan 0.000 0.416 117 R N 3.820 124.393 120.500 0.121 0.000 2.589 117 R HA 0.846 5.186 4.340 0.000 0.000 0.293 117 R C -1.269 175.013 176.300 -0.030 0.000 0.963 117 R CA -0.802 55.215 56.100 -0.138 0.000 0.905 117 R CB 2.251 32.189 30.300 -0.604 0.000 1.144 117 R HN 0.577 nan 8.270 nan 0.000 0.459 118 V N -1.378 118.498 119.914 -0.064 0.000 3.007 118 V HA 0.479 4.599 4.120 0.000 0.000 0.311 118 V C -0.719 175.323 176.094 -0.087 0.000 1.120 118 V CA -1.043 61.209 62.300 -0.080 0.000 0.980 118 V CB 2.281 33.944 31.823 -0.267 0.000 1.033 118 V HN 0.728 nan 8.190 nan 0.000 0.429 119 E N 3.268 123.432 120.200 -0.060 0.000 2.014 119 E HA 0.257 4.607 4.350 0.000 0.000 0.275 119 E C -0.684 175.879 176.600 -0.062 0.000 0.997 119 E CA -0.458 55.903 56.400 -0.066 0.000 0.804 119 E CB 0.814 30.482 29.700 -0.054 0.000 1.090 119 E HN 0.919 nan 8.360 nan 0.000 0.401 120 D N 3.444 123.782 120.400 -0.103 0.000 2.384 120 D HA 0.022 4.662 4.640 0.000 0.000 0.244 120 D C -1.681 174.546 176.300 -0.123 0.000 1.251 120 D CA -1.755 52.199 54.000 -0.076 0.000 0.961 120 D CB 0.587 41.255 40.800 -0.220 0.000 1.116 120 D HN 0.042 nan 8.370 nan 0.000 0.484 121 P HA -0.006 nan 4.420 nan 0.000 0.223 121 P C 0.891 178.056 177.300 -0.224 0.000 1.144 121 P CA 1.044 63.961 63.100 -0.304 0.000 0.783 121 P CB 0.078 31.441 31.700 -0.561 0.000 0.771 122 L N -3.027 118.098 121.223 -0.164 0.000 2.640 122 L HA 0.345 4.685 4.340 0.000 0.000 0.230 122 L C 1.375 178.234 176.870 -0.018 0.000 1.123 122 L CA 0.485 55.331 54.840 0.010 0.000 0.900 122 L CB -0.599 41.586 42.059 0.210 0.000 1.146 122 L HN 0.098 nan 8.230 nan 0.000 0.484 123 G N 0.102 108.838 108.800 -0.106 0.000 2.157 123 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 123 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 123 G C 0.020 174.714 174.900 -0.343 0.000 0.979 123 G CA -0.327 44.636 45.100 -0.229 0.000 0.650 123 G HN 0.181 nan 8.290 nan 0.000 0.529 124 F N 1.655 121.498 119.950 -0.178 0.000 2.379 124 F HA 0.512 5.039 4.527 0.000 0.000 0.332 124 F C -1.490 174.230 175.800 -0.133 0.000 1.096 124 F CA -2.274 55.638 58.000 -0.147 0.000 1.105 124 F CB 1.566 40.488 39.000 -0.130 0.000 1.189 124 F HN -0.141 nan 8.300 nan 0.000 0.515 125 P HA 0.071 nan 4.420 nan 0.000 0.251 125 P C -1.268 176.083 177.300 0.084 0.000 1.718 125 P CA -0.005 63.100 63.100 0.009 0.000 1.119 125 P CB -0.155 31.496 31.700 -0.081 0.000 1.762 126 Y N 1.236 121.452 120.300 -0.139 0.000 2.301 126 Y HA 0.376 4.926 4.550 0.000 0.000 0.325 126 Y C 1.106 176.783 175.900 -0.372 0.000 1.203 126 Y CA -1.337 56.620 58.100 -0.238 0.000 1.255 126 Y CB 1.098 39.468 38.460 -0.150 0.000 1.232 126 Y HN 0.376 nan 8.280 nan 0.000 0.501 127 E N 2.331 122.289 120.200 -0.403 0.000 2.238 127 E HA 0.544 4.894 4.350 0.000 0.000 0.267 127 E C -2.022 174.292 176.600 -0.477 0.000 0.887 127 E CA -0.539 55.669 56.400 -0.321 0.000 0.769 127 E CB 1.079 30.642 29.700 -0.229 0.000 1.187 127 E HN 0.378 nan 8.360 nan 0.000 0.416 128 F N 4.450 124.543 119.950 0.238 0.000 2.507 128 F HA 0.537 5.064 4.527 0.000 0.000 0.325 128 F C -0.524 175.481 175.800 0.340 0.000 1.116 128 F CA -0.750 57.400 58.000 0.250 0.000 0.930 128 F CB 1.234 40.350 39.000 0.194 0.000 1.146 128 F HN 0.393 nan 8.300 nan 0.000 0.447 129 F N 1.297 121.438 119.950 0.318 0.000 2.668 129 F HA 0.619 5.146 4.527 0.000 0.000 0.309 129 F C -1.015 174.959 175.800 0.290 0.000 1.117 129 F CA -1.285 56.885 58.000 0.283 0.000 0.951 129 F CB 1.165 40.304 39.000 0.231 0.000 1.323 129 F HN 0.374 nan 8.300 nan 0.000 0.451 130 F N 0.670 120.709 119.950 0.148 0.000 2.537 130 F HA 0.463 4.990 4.527 0.000 0.000 0.275 130 F C 0.537 176.511 175.800 0.290 0.000 0.947 130 F CA 0.382 58.414 58.000 0.054 0.000 1.238 130 F CB 0.092 39.139 39.000 0.080 0.000 1.071 130 F HN 0.524 nan 8.300 nan 0.000 0.749 131 E N 1.780 122.141 120.200 0.270 0.000 2.415 131 E HA 0.270 4.620 4.350 0.000 0.000 0.263 131 E C -0.547 176.143 176.600 0.149 0.000 0.995 131 E CA 0.456 56.941 56.400 0.142 0.000 0.915 131 E CB 0.675 30.517 29.700 0.236 0.000 0.951 131 E HN 0.144 nan 8.360 nan 0.000 0.449 132 T N 1.799 116.378 114.554 0.042 0.000 2.942 132 T HA 0.151 4.501 4.350 0.000 0.000 0.327 132 T C -0.867 173.871 174.700 0.063 0.000 1.360 132 T CA -0.740 61.376 62.100 0.026 0.000 1.055 132 T CB 1.427 70.329 68.868 0.057 0.000 1.261 132 T HN 0.277 nan 8.240 nan 0.000 0.485 133 T N 4.848 119.409 114.554 0.011 0.000 2.799 133 T HA 0.270 4.620 4.350 0.000 0.000 0.296 133 T C -0.139 174.702 174.700 0.235 0.000 0.947 133 T CA 0.016 62.153 62.100 0.062 0.000 1.141 133 T CB -0.245 68.612 68.868 -0.018 0.000 0.891 133 T HN 0.471 nan 8.240 nan 0.000 0.533 134 H N 1.521 120.639 119.070 0.080 0.000 2.629 134 H HA 0.476 5.032 4.556 0.000 0.000 0.357 134 H C 0.581 175.973 175.328 0.108 0.000 1.121 134 H CA -0.715 55.416 56.048 0.138 0.000 1.406 134 H CB 0.436 30.315 29.762 0.195 0.000 1.456 134 H HN 0.464 nan 8.280 nan 0.000 0.579 135 V N -0.722 119.319 119.914 0.213 0.000 3.158 135 V HA 0.378 4.498 4.120 0.000 0.000 0.311 135 V C 0.268 176.416 176.094 0.091 0.000 1.181 135 V CA -1.362 61.008 62.300 0.116 0.000 1.054 135 V CB 1.861 33.707 31.823 0.038 0.000 1.085 135 V HN 0.771 nan 8.190 nan 0.000 0.446 136 E N 1.318 121.544 120.200 0.044 0.000 2.406 136 E HA 0.079 4.429 4.350 0.000 0.000 0.258 136 E C 0.123 176.715 176.600 -0.013 0.000 1.043 136 E CA -0.195 56.215 56.400 0.015 0.000 0.929 136 E CB 0.435 30.129 29.700 -0.011 0.000 0.969 136 E HN 0.627 nan 8.360 nan 0.000 0.462 137 R N 4.997 125.502 120.500 0.008 0.000 2.316 137 R HA 0.069 4.409 4.340 0.000 0.000 0.314 137 R C 0.433 176.684 176.300 -0.082 0.000 1.069 137 R CA -0.152 55.941 56.100 -0.012 0.000 0.959 137 R CB 0.359 30.662 30.300 0.004 0.000 0.987 137 R HN 0.669 nan 8.270 nan 0.000 0.446 138 L N 5.441 126.502 121.223 -0.270 0.000 2.653 138 L HA 0.039 4.379 4.340 0.000 0.000 0.232 138 L C 1.682 177.893 176.870 -1.098 0.000 1.169 138 L CA -0.301 54.203 54.840 -0.560 0.000 0.951 138 L CB -0.504 41.160 42.059 -0.658 0.000 1.181 138 L HN 0.748 nan 8.230 nan 0.000 0.460 139 H N -0.099 118.475 119.070 -0.826 0.000 2.489 139 H HA -0.101 4.455 4.556 0.000 0.000 0.293 139 H C 1.327 176.235 175.328 -0.700 0.000 1.066 139 H CA 1.110 56.684 56.048 -0.790 0.000 1.305 139 H CB -0.030 29.578 29.762 -0.256 0.000 1.386 139 H HN 0.431 nan 8.280 nan 0.000 0.551 140 M N 0.639 119.607 119.600 -1.052 0.000 2.484 140 M HA 0.211 4.691 4.480 0.000 0.000 0.307 140 M C 0.088 176.018 176.300 -0.617 0.000 1.149 140 M CA -0.191 54.584 55.300 -0.874 0.000 0.972 140 M CB 0.907 33.154 32.600 -0.588 0.000 1.400 140 M HN -0.118 nan 8.290 nan 0.000 0.508 141 R N 0.516 120.676 120.500 -0.566 0.000 4.138 141 R HA 0.116 4.456 4.340 0.000 0.000 0.206 141 R C -0.046 176.338 176.300 0.140 0.000 1.667 141 R CA 0.034 56.033 56.100 -0.169 0.000 1.481 141 R CB -0.828 29.369 30.300 -0.172 0.000 1.388 141 R HN 0.371 nan 8.270 nan 0.000 0.776 142 Y N 0.471 120.913 120.300 0.236 0.000 2.497 142 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 142 Y C 1.901 177.912 175.900 0.186 0.000 1.137 142 Y CA 1.066 59.297 58.100 0.218 0.000 1.285 142 Y CB -0.011 38.473 38.460 0.041 0.000 0.991 142 Y HN 0.388 nan 8.280 nan 0.000 0.556 143 D N -0.283 120.275 120.400 0.264 0.000 2.348 143 D HA -0.126 4.514 4.640 0.000 0.000 0.216 143 D C 1.387 177.807 176.300 0.199 0.000 0.970 143 D CA 0.979 55.093 54.000 0.188 0.000 0.889 143 D CB -0.342 40.533 40.800 0.125 0.000 0.912 143 D HN 0.392 nan 8.370 nan 0.000 0.524 144 L N -1.294 120.090 121.223 0.267 0.000 2.638 144 L HA 0.161 4.501 4.340 0.000 0.000 0.232 144 L C 0.357 177.409 176.870 0.304 0.000 1.099 144 L CA -0.563 54.447 54.840 0.283 0.000 0.883 144 L CB -0.085 42.167 42.059 0.322 0.000 1.136 144 L HN -0.107 nan 8.230 nan 0.000 0.492 145 Y N 2.859 123.243 120.300 0.140 0.000 2.650 145 Y HA -0.012 4.538 4.550 0.000 0.000 0.331 145 Y C 1.054 176.921 175.900 -0.054 0.000 1.165 145 Y CA -0.500 57.540 58.100 -0.100 0.000 1.473 145 Y CB 0.533 38.955 38.460 -0.063 0.000 1.224 145 Y HN 0.088 nan 8.280 nan 0.000 0.533 146 S N 3.791 119.250 115.700 -0.402 0.000 2.654 146 S HA 0.610 5.080 4.470 0.000 0.000 0.283 146 S C 1.006 175.383 174.600 -0.372 0.000 1.180 146 S CA -0.508 57.525 58.200 -0.279 0.000 1.021 146 S CB 1.644 64.694 63.200 -0.249 0.000 1.018 146 S HN 0.922 nan 8.310 nan 0.000 0.532 147 A N 1.405 124.137 122.820 -0.147 0.000 2.070 147 A HA 0.210 4.530 4.320 0.000 0.000 0.220 147 A C 1.610 179.122 177.584 -0.120 0.000 1.159 147 A CA 1.216 53.218 52.037 -0.059 0.000 0.656 147 A CB -1.157 17.843 19.000 0.001 0.000 0.800 147 A HN 1.282 nan 8.150 nan 0.000 0.453 148 G N -0.574 108.098 108.800 -0.214 0.000 4.044 148 G HA2 0.390 4.350 3.960 0.000 0.000 0.297 148 G HA3 0.390 4.350 3.960 0.000 0.000 0.297 148 G C -0.119 174.585 174.900 -0.327 0.000 1.101 148 G CA -0.123 44.849 45.100 -0.214 0.000 0.884 148 G HN 0.366 nan 8.290 nan 0.000 0.538 149 E N 1.035 120.914 120.200 -0.535 0.000 2.558 149 E HA 0.096 4.446 4.350 0.000 0.000 0.255 149 E C 0.291 176.648 176.600 -0.406 0.000 0.968 149 E CA 0.088 56.115 56.400 -0.621 0.000 0.939 149 E CB 0.245 29.183 29.700 -1.271 0.000 0.921 149 E HN 0.199 nan 8.360 nan 0.000 0.477 150 L N 5.861 126.913 121.223 -0.284 0.000 2.278 150 L HA 0.127 4.467 4.340 0.000 0.000 0.287 150 L C 1.226 178.072 176.870 -0.041 0.000 1.072 150 L CA -0.538 54.202 54.840 -0.165 0.000 0.819 150 L CB 0.766 42.674 42.059 -0.251 0.000 1.176 150 L HN 0.618 nan 8.230 nan 0.000 0.435 151 V N 0.850 120.741 119.914 -0.040 0.000 3.125 151 V HA 0.277 4.397 4.120 0.000 0.000 0.249 151 V C 0.812 176.995 176.094 0.149 0.000 1.113 151 V CA 0.237 62.567 62.300 0.049 0.000 1.106 151 V CB -0.139 31.546 31.823 -0.230 0.000 0.768 151 V HN 0.838 nan 8.190 nan 0.000 0.468 152 R N -0.174 120.419 120.500 0.154 0.000 2.680 152 R HA 0.600 4.940 4.340 0.000 0.000 0.269 152 R C -1.829 174.556 176.300 0.143 0.000 1.026 152 R CA -0.857 55.331 56.100 0.146 0.000 0.889 152 R CB 2.239 32.586 30.300 0.079 0.000 1.241 152 R HN 0.231 nan 8.270 nan 0.000 0.463 153 L N 1.055 122.267 121.223 -0.019 0.000 2.305 153 L HA 0.250 4.590 4.340 0.000 0.000 0.281 153 L C 0.100 176.798 176.870 -0.288 0.000 1.085 153 L CA 0.684 55.269 54.840 -0.424 0.000 0.813 153 L CB 1.172 42.967 42.059 -0.440 0.000 1.157 153 L HN 0.783 nan 8.230 nan 0.000 0.436 154 D N 1.495 121.698 120.400 -0.327 0.000 2.716 154 D HA 0.124 4.764 4.640 0.000 0.000 0.273 154 D C -0.350 175.786 176.300 -0.274 0.000 1.024 154 D CA 0.862 54.775 54.000 -0.144 0.000 0.944 154 D CB 0.383 41.305 40.800 0.203 0.000 1.186 154 D HN 0.752 nan 8.370 nan 0.000 0.485 155 H N -2.953 115.809 119.070 -0.513 0.000 2.932 155 H HA 0.304 4.860 4.556 0.000 0.000 0.307 155 H C -1.443 173.506 175.328 -0.632 0.000 1.391 155 H CA -0.843 54.813 56.048 -0.653 0.000 1.130 155 H CB -0.029 29.303 29.762 -0.717 0.000 1.836 155 H HN -0.105 nan 8.280 nan 0.000 0.522 156 F N 0.318 120.245 119.950 -0.039 0.000 2.541 156 F HA 0.444 4.971 4.527 0.000 0.000 0.331 156 F C 0.518 176.264 175.800 -0.090 0.000 1.057 156 F CA -0.889 57.033 58.000 -0.129 0.000 0.975 156 F CB 1.387 40.272 39.000 -0.191 0.000 1.246 156 F HN 0.520 nan 8.300 nan 0.000 0.484 157 N N 1.208 119.865 118.700 -0.072 0.000 2.454 157 N HA 0.221 4.961 4.740 0.000 0.000 0.291 157 N C -1.785 173.606 175.510 -0.199 0.000 1.079 157 N CA -0.392 52.504 53.050 -0.258 0.000 0.893 157 N CB 1.668 39.768 38.487 -0.646 0.000 1.512 157 N HN 0.706 nan 8.380 nan 0.000 0.497 158 Q N 1.199 120.861 119.800 -0.230 0.000 2.309 158 Q HA 0.552 4.892 4.340 0.000 0.000 0.264 158 Q C -0.616 175.331 176.000 -0.088 0.000 1.008 158 Q CA -0.996 54.682 55.803 -0.209 0.000 0.853 158 Q CB 2.777 31.133 28.738 -0.637 0.000 1.314 158 Q HN 0.275 nan 8.270 nan 0.000 0.448 159 V N 1.509 121.497 119.914 0.122 0.000 2.398 159 V HA 0.583 4.703 4.120 0.000 0.000 0.286 159 V C -0.145 176.065 176.094 0.194 0.000 1.026 159 V CA -0.333 62.022 62.300 0.093 0.000 0.868 159 V CB 1.590 33.459 31.823 0.077 0.000 0.982 159 V HN 0.807 nan 8.190 nan 0.000 0.443 160 T N 5.510 120.125 114.554 0.101 0.000 2.894 160 T HA 0.482 4.832 4.350 0.000 0.000 0.309 160 T C -2.348 172.378 174.700 0.044 0.000 1.208 160 T CA -1.365 60.803 62.100 0.114 0.000 1.016 160 T CB 2.414 71.373 68.868 0.151 0.000 1.192 160 T HN 0.387 nan 8.240 nan 0.000 0.491 161 P HA 0.115 nan 4.420 nan 0.000 0.219 161 P C -0.108 177.191 177.300 -0.001 0.000 1.150 161 P CA 0.835 63.941 63.100 0.011 0.000 0.814 161 P CB 0.229 31.929 31.700 -0.000 0.000 0.787 162 D N -0.872 119.524 120.400 -0.007 0.000 2.438 162 D HA 0.107 4.747 4.640 0.000 0.000 0.257 162 D C 1.052 177.336 176.300 -0.027 0.000 1.148 162 D CA -0.469 53.516 54.000 -0.025 0.000 0.902 162 D CB 1.069 41.854 40.800 -0.024 0.000 1.062 162 D HN -0.297 nan 8.370 nan 0.000 0.518 163 V N 4.878 124.764 119.914 -0.047 0.000 2.307 163 V HA -0.092 4.028 4.120 0.000 0.000 0.245 163 V C -0.834 175.233 176.094 -0.046 0.000 1.045 163 V CA 1.328 63.597 62.300 -0.052 0.000 1.024 163 V CB -1.042 30.742 31.823 -0.064 0.000 0.651 163 V HN 0.456 nan 8.190 nan 0.000 0.449 164 P HA -0.185 nan 4.420 nan 0.000 0.215 164 P C 1.791 179.083 177.300 -0.013 0.000 1.153 164 P CA 1.516 64.591 63.100 -0.043 0.000 0.853 164 P CB -0.095 31.566 31.700 -0.064 0.000 0.788 165 R N -0.404 120.089 120.500 -0.011 0.000 2.081 165 R HA -0.083 4.257 4.340 0.000 0.000 0.235 165 R C 2.297 178.629 176.300 0.053 0.000 1.131 165 R CA 2.027 58.132 56.100 0.009 0.000 0.960 165 R CB -1.176 29.119 30.300 -0.008 0.000 0.856 165 R HN 0.162 nan 8.270 nan 0.000 0.436 166 G N 0.306 109.138 108.800 0.054 0.000 2.421 166 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 166 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 166 G C 1.472 176.429 174.900 0.094 0.000 1.143 166 G CA 0.393 45.572 45.100 0.132 0.000 0.784 166 G HN 0.323 nan 8.290 nan 0.000 0.541 167 R N 0.438 120.947 120.500 0.016 0.000 2.081 167 R HA -0.057 4.283 4.340 0.000 0.000 0.235 167 R C 2.433 178.734 176.300 0.001 0.000 1.131 167 R CA 1.551 57.639 56.100 -0.019 0.000 0.960 167 R CB -0.235 30.055 30.300 -0.017 0.000 0.856 167 R HN 0.161 nan 8.270 nan 0.000 0.436 168 K N 0.186 120.606 120.400 0.035 0.000 2.026 168 K HA -0.223 4.097 4.320 0.000 0.000 0.208 168 K C 2.058 178.701 176.600 0.072 0.000 1.048 168 K CA 1.729 58.042 56.287 0.044 0.000 0.929 168 K CB -0.582 31.946 32.500 0.046 0.000 0.713 168 K HN 0.314 nan 8.250 nan 0.000 0.439 169 Y N 1.537 121.835 120.300 -0.003 0.000 2.165 169 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 169 Y C 1.928 177.854 175.900 0.044 0.000 1.155 169 Y CA 1.540 59.648 58.100 0.015 0.000 1.164 169 Y CB -0.516 37.943 38.460 -0.001 0.000 0.978 169 Y HN 0.004 nan 8.280 nan 0.000 0.513 170 L N 0.060 121.030 121.223 -0.423 0.000 2.156 170 L HA -0.127 4.213 4.340 0.000 0.000 0.208 170 L C 2.370 179.175 176.870 -0.109 0.000 1.095 170 L CA 1.442 55.998 54.840 -0.472 0.000 0.770 170 L CB -0.506 41.249 42.059 -0.507 0.000 0.914 170 L HN 0.261 nan 8.230 nan 0.000 0.439 171 E N 0.113 120.280 120.200 -0.055 0.000 2.110 171 E HA -0.218 4.132 4.350 0.000 0.000 0.193 171 E C 1.604 178.202 176.600 -0.004 0.000 0.988 171 E CA 1.207 57.608 56.400 0.001 0.000 0.804 171 E CB -0.037 29.666 29.700 0.006 0.000 0.745 171 E HN 0.446 nan 8.360 nan 0.000 0.458 172 D N 0.730 121.132 120.400 0.004 0.000 2.178 172 D HA -0.114 4.526 4.640 0.000 0.000 0.201 172 D C 1.813 178.125 176.300 0.019 0.000 0.980 172 D CA 0.633 54.658 54.000 0.043 0.000 0.842 172 D CB -0.048 40.819 40.800 0.111 0.000 0.948 172 D HN 0.152 nan 8.370 nan 0.000 0.472 173 L N -0.568 120.628 121.223 -0.045 0.000 2.551 173 L HA 0.024 4.364 4.340 0.000 0.000 0.228 173 L C 1.419 178.190 176.870 -0.164 0.000 1.153 173 L CA 0.848 55.596 54.840 -0.154 0.000 0.851 173 L CB 0.037 42.029 42.059 -0.111 0.000 0.959 173 L HN 0.228 nan 8.230 nan 0.000 0.451 174 G N -1.305 107.431 108.800 -0.106 0.000 2.211 174 G HA2 -0.255 3.705 3.960 0.000 0.000 0.201 174 G HA3 -0.255 3.705 3.960 0.000 0.000 0.201 174 G C 0.149 174.896 174.900 -0.254 0.000 0.997 174 G CA -0.535 44.446 45.100 -0.198 0.000 0.652 174 G HN 0.122 nan 8.290 nan 0.000 0.500 175 F N 1.463 121.282 119.950 -0.219 0.000 2.518 175 F HA 0.648 5.175 4.527 0.000 0.000 0.359 175 F C 1.207 176.890 175.800 -0.195 0.000 1.118 175 F CA 0.087 57.951 58.000 -0.228 0.000 1.287 175 F CB 0.678 39.561 39.000 -0.195 0.000 1.132 175 F HN -0.017 nan 8.300 nan 0.000 0.587 176 R N 1.191 121.640 120.500 -0.085 0.000 2.445 176 R HA 0.553 4.893 4.340 0.000 0.000 0.308 176 R C -1.365 175.002 176.300 0.112 0.000 0.961 176 R CA -0.791 55.292 56.100 -0.028 0.000 0.862 176 R CB 1.348 31.582 30.300 -0.109 0.000 1.144 176 R HN 0.351 nan 8.270 nan 0.000 0.447 177 V N 2.936 122.919 119.914 0.116 0.000 2.508 177 V HA 0.065 4.185 4.120 0.000 0.000 0.281 177 V C 1.202 177.402 176.094 0.178 0.000 1.041 177 V CA 0.405 62.795 62.300 0.151 0.000 1.016 177 V CB 1.054 32.947 31.823 0.118 0.000 0.984 177 V HN 1.076 nan 8.190 nan 0.000 0.478 178 T N 1.342 116.023 114.554 0.212 0.000 3.033 178 T HA 0.262 4.612 4.350 0.000 0.000 0.248 178 T C 0.397 175.201 174.700 0.172 0.000 1.040 178 T CA 0.052 62.261 62.100 0.181 0.000 1.133 178 T CB 0.346 69.298 68.868 0.140 0.000 0.895 178 T HN 0.644 nan 8.240 nan 0.000 0.465 179 E N 1.410 121.730 120.200 0.201 0.000 2.356 179 E HA 0.528 4.878 4.350 0.000 0.000 0.275 179 E C -1.814 174.991 176.600 0.341 0.000 0.904 179 E CA -0.914 55.602 56.400 0.194 0.000 0.757 179 E CB 2.156 31.871 29.700 0.025 0.000 1.232 179 E HN 0.501 nan 8.360 nan 0.000 0.442 180 D N 0.560 121.161 120.400 0.335 0.000 2.596 180 D HA 0.479 5.119 4.640 0.000 0.000 0.262 180 D C -0.860 175.677 176.300 0.396 0.000 1.210 180 D CA -0.636 53.610 54.000 0.411 0.000 0.873 180 D CB 0.882 41.845 40.800 0.272 0.000 1.408 180 D HN 0.314 nan 8.370 nan 0.000 0.441 181 I N 0.244 121.052 120.570 0.398 0.000 2.406 181 I HA 0.324 4.494 4.170 0.000 0.000 0.290 181 I C -0.364 175.943 176.117 0.318 0.000 0.999 181 I CA -0.522 60.980 61.300 0.336 0.000 1.124 181 I CB 1.582 39.771 38.000 0.314 0.000 1.289 181 I HN 0.158 nan 8.210 nan 0.000 0.441 182 Q N 3.935 123.887 119.800 0.253 0.000 2.433 182 Q HA 0.346 4.686 4.340 0.000 0.000 0.279 182 Q C -1.307 174.806 176.000 0.187 0.000 1.105 182 Q CA -1.043 54.927 55.803 0.279 0.000 0.815 182 Q CB 2.798 31.641 28.738 0.175 0.000 1.403 182 Q HN 0.644 nan 8.270 nan 0.000 0.435 183 D N -0.657 119.916 120.400 0.289 0.000 2.511 183 D HA 0.049 4.689 4.640 0.000 0.000 0.276 183 D C 0.116 176.466 176.300 0.084 0.000 1.220 183 D CA -0.313 53.742 54.000 0.092 0.000 1.077 183 D CB 0.484 41.387 40.800 0.172 0.000 1.126 183 D HN 0.321 nan 8.370 nan 0.000 0.583 184 D N -0.719 119.715 120.400 0.057 0.000 2.219 184 D HA -0.118 4.522 4.640 0.000 0.000 0.205 184 D C 1.240 177.581 176.300 0.068 0.000 0.970 184 D CA 0.867 54.905 54.000 0.062 0.000 0.851 184 D CB -0.022 40.818 40.800 0.068 0.000 0.943 184 D HN 0.564 nan 8.370 nan 0.000 0.488 185 E N -0.252 119.997 120.200 0.082 0.000 2.427 185 E HA 0.092 4.442 4.350 0.000 0.000 0.196 185 E C 1.263 177.901 176.600 0.063 0.000 1.028 185 E CA 0.435 56.877 56.400 0.069 0.000 0.864 185 E CB 0.212 29.955 29.700 0.071 0.000 0.813 185 E HN 0.311 nan 8.360 nan 0.000 0.514 186 G N 1.145 109.993 108.800 0.080 0.000 2.176 186 G HA2 -0.237 3.724 3.960 0.000 0.000 0.232 186 G HA3 -0.237 3.724 3.960 0.000 0.000 0.232 186 G C 0.379 175.316 174.900 0.062 0.000 0.986 186 G CA 0.216 45.356 45.100 0.068 0.000 0.643 186 G HN 0.220 nan 8.290 nan 0.000 0.522 187 T N 2.296 116.890 114.554 0.066 0.000 2.851 187 T HA 0.473 4.824 4.350 0.000 0.000 0.298 187 T C 0.667 175.347 174.700 -0.033 0.000 0.977 187 T CA 0.723 62.805 62.100 -0.029 0.000 1.126 187 T CB 1.156 69.959 68.868 -0.110 0.000 0.916 187 T HN 0.213 nan 8.240 nan 0.000 0.529 188 T N 3.949 118.456 114.554 -0.077 0.000 2.814 188 T HA 0.169 4.519 4.350 0.000 0.000 0.297 188 T C 0.300 174.899 174.700 -0.168 0.000 0.956 188 T CA -0.045 62.047 62.100 -0.012 0.000 1.123 188 T CB 0.268 69.140 68.868 0.007 0.000 0.902 188 T HN 0.557 nan 8.240 nan 0.000 0.528 189 Y N 1.510 121.842 120.300 0.054 0.000 2.507 189 Y HA 0.545 5.095 4.550 0.000 0.000 0.263 189 Y C 1.167 177.086 175.900 0.032 0.000 1.093 189 Y CA -0.163 57.964 58.100 0.045 0.000 1.285 189 Y CB 0.644 39.137 38.460 0.056 0.000 1.115 189 Y HN 0.741 nan 8.280 nan 0.000 0.533 190 A N -0.270 122.667 122.820 0.194 0.000 2.604 190 A HA 0.864 5.184 4.320 0.000 0.000 0.295 190 A C -1.579 176.035 177.584 0.050 0.000 1.067 190 A CA -0.163 51.885 52.037 0.019 0.000 0.683 190 A CB 0.708 19.728 19.000 0.033 0.000 1.281 190 A HN 0.137 nan 8.150 nan 0.000 0.407 191 A N 0.820 123.505 122.820 -0.224 0.000 2.549 191 A HA 0.732 5.052 4.320 0.000 0.000 0.297 191 A C -1.626 175.792 177.584 -0.276 0.000 1.061 191 A CA -0.330 51.708 52.037 0.001 0.000 0.690 191 A CB 1.039 20.042 19.000 0.006 0.000 1.287 191 A HN 0.923 nan 8.150 nan 0.000 0.402 192 W N 3.270 124.509 121.300 -0.101 0.000 2.475 192 W HA 0.575 5.235 4.660 0.000 0.000 0.317 192 W C -0.429 176.066 176.519 -0.040 0.000 1.046 192 W CA -0.460 56.773 57.345 -0.188 0.000 1.215 192 W CB 1.909 31.159 29.460 -0.349 0.000 1.335 192 W HN 0.764 nan 8.180 nan 0.000 0.471 193 M N 2.678 122.367 119.600 0.148 0.000 2.446 193 M HA 0.484 4.964 4.480 0.000 0.000 0.294 193 M C -1.453 175.074 176.300 0.378 0.000 1.158 193 M CA -0.754 54.680 55.300 0.224 0.000 0.899 193 M CB 2.129 34.796 32.600 0.112 0.000 1.687 193 M HN 0.562 nan 8.290 nan 0.000 0.455 194 H N 0.466 119.696 119.070 0.265 0.000 2.894 194 H HA 0.741 5.297 4.556 0.000 0.000 0.368 194 H C -0.563 174.784 175.328 0.031 0.000 1.181 194 H CA -0.781 55.386 56.048 0.197 0.000 1.146 194 H CB 1.963 31.774 29.762 0.081 0.000 1.839 194 H HN 0.677 nan 8.280 nan 0.000 0.557 195 R N 0.722 121.111 120.500 -0.186 0.000 2.350 195 R HA 0.044 4.384 4.340 0.000 0.000 0.199 195 R C 1.249 177.578 176.300 0.048 0.000 0.876 195 R CA 0.925 56.820 56.100 -0.341 0.000 1.062 195 R CB -0.000 30.037 30.300 -0.438 0.000 1.263 195 R HN 0.807 nan 8.270 nan 0.000 0.641 196 K N -0.138 120.384 120.400 0.203 0.000 2.444 196 K HA 0.137 4.457 4.320 0.000 0.000 0.193 196 K C 0.666 177.360 176.600 0.156 0.000 1.024 196 K CA 1.015 57.395 56.287 0.155 0.000 1.077 196 K CB 0.484 33.042 32.500 0.097 0.000 0.833 196 K HN 0.134 nan 8.250 nan 0.000 0.517 197 G N 1.125 110.029 108.800 0.173 0.000 2.144 197 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 197 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 197 G C 0.157 174.886 174.900 -0.284 0.000 0.988 197 G CA 0.273 45.251 45.100 -0.204 0.000 0.659 197 G HN 0.614 nan 8.290 nan 0.000 0.522 198 T N -3.463 110.967 114.554 -0.206 0.000 2.870 198 T HA 0.678 5.028 4.350 0.000 0.000 0.277 198 T C 1.492 176.030 174.700 -0.270 0.000 1.000 198 T CA 0.247 62.236 62.100 -0.184 0.000 0.982 198 T CB 1.605 70.468 68.868 -0.008 0.000 1.249 198 T HN 0.529 nan 8.240 nan 0.000 0.589 199 V N 1.448 121.203 119.914 -0.264 0.000 2.324 199 V HA 0.008 4.128 4.120 0.000 0.000 0.250 199 V C 1.118 177.303 176.094 0.152 0.000 1.060 199 V CA 2.107 64.297 62.300 -0.184 0.000 1.042 199 V CB -1.467 30.238 31.823 -0.196 0.000 0.650 199 V HN 1.111 nan 8.190 nan 0.000 0.450 200 H N -3.257 115.803 119.070 -0.017 0.000 3.037 200 H HA 0.363 4.919 4.556 0.000 0.000 0.336 200 H C -0.552 174.839 175.328 0.105 0.000 1.323 200 H CA -0.845 55.257 56.048 0.090 0.000 1.159 200 H CB 1.029 30.820 29.762 0.048 0.000 1.882 200 H HN -0.042 nan 8.280 nan 0.000 0.535 201 D N -0.054 120.512 120.400 0.276 0.000 2.422 201 D HA 0.067 4.708 4.640 0.000 0.000 0.218 201 D C 0.094 176.515 176.300 0.201 0.000 1.047 201 D CA 0.842 54.962 54.000 0.199 0.000 0.885 201 D CB 1.490 42.525 40.800 0.392 0.000 1.035 201 D HN 0.484 nan 8.370 nan 0.000 0.502 202 T N -0.547 114.148 114.554 0.234 0.000 2.821 202 T HA 0.635 4.985 4.350 0.000 0.000 0.306 202 T C -1.946 172.758 174.700 0.006 0.000 1.313 202 T CA -0.527 61.653 62.100 0.133 0.000 1.012 202 T CB 2.030 70.966 68.868 0.114 0.000 1.298 202 T HN -0.017 nan 8.240 nan 0.000 0.502 203 A N 2.177 124.903 122.820 -0.157 0.000 2.539 203 A HA 0.846 5.166 4.320 0.000 0.000 0.296 203 A C -1.784 175.532 177.584 -0.447 0.000 1.073 203 A CA -0.654 51.097 52.037 -0.476 0.000 0.700 203 A CB 1.327 19.789 19.000 -0.897 0.000 1.296 203 A HN 0.766 nan 8.150 nan 0.000 0.405 204 L N 1.926 122.862 121.223 -0.479 0.000 2.333 204 L HA 0.660 5.000 4.340 0.000 0.000 0.280 204 L C 0.157 176.807 176.870 -0.367 0.000 1.004 204 L CA -0.518 54.117 54.840 -0.342 0.000 0.820 204 L CB 2.144 44.067 42.059 -0.227 0.000 1.247 204 L HN 0.931 nan 8.230 nan 0.000 0.416 205 T N -0.901 113.487 114.554 -0.275 0.000 2.924 205 T HA 0.655 5.005 4.350 0.000 0.000 0.291 205 T C 0.099 174.753 174.700 -0.077 0.000 1.045 205 T CA -0.771 61.207 62.100 -0.204 0.000 1.015 205 T CB 2.001 70.719 68.868 -0.251 0.000 1.103 205 T HN 0.595 nan 8.240 nan 0.000 0.496 206 G N -0.588 108.211 108.800 -0.003 0.000 2.353 206 G HA2 0.621 4.581 3.960 0.000 0.000 0.284 206 G HA3 0.621 4.581 3.960 0.000 0.000 0.284 206 G C 0.118 175.049 174.900 0.052 0.000 1.172 206 G CA -0.173 44.949 45.100 0.036 0.000 0.854 206 G HN 1.269 nan 8.290 nan 0.000 0.485 207 G N 1.388 110.214 108.800 0.043 0.000 2.313 207 G HA2 0.294 4.254 3.960 0.000 0.000 0.296 207 G HA3 0.294 4.254 3.960 0.000 0.000 0.296 207 G C -1.008 173.911 174.900 0.032 0.000 1.356 207 G CA -1.138 43.990 45.100 0.047 0.000 0.833 207 G HN 0.638 nan 8.290 nan 0.000 0.552 208 N N 0.144 118.858 118.700 0.024 0.000 2.458 208 N HA 0.508 5.248 4.740 0.000 0.000 0.258 208 N C 0.512 176.019 175.510 -0.005 0.000 1.219 208 N CA 1.154 54.206 53.050 0.004 0.000 0.902 208 N CB 1.411 39.896 38.487 -0.003 0.000 1.076 208 N HN 1.167 nan 8.380 nan 0.000 0.455 209 G N 0.740 109.523 108.800 -0.028 0.000 2.663 209 G HA2 0.454 4.414 3.960 0.000 0.000 0.299 209 G HA3 0.454 4.414 3.960 0.000 0.000 0.299 209 G C -3.194 171.618 174.900 -0.147 0.000 1.372 209 G CA -0.836 44.226 45.100 -0.063 0.000 0.781 209 G HN 0.313 nan 8.290 nan 0.000 0.491 210 P HA 0.377 nan 4.420 nan 0.000 0.276 210 P C -0.825 176.237 177.300 -0.395 0.000 1.235 210 P CA 0.028 62.776 63.100 -0.586 0.000 0.772 210 P CB 1.330 32.205 31.700 -1.375 0.000 0.871 211 R N 1.721 122.157 120.500 -0.106 0.000 2.740 211 R HA 0.545 4.885 4.340 0.000 0.000 0.273 211 R C -0.933 175.502 176.300 0.224 0.000 0.998 211 R CA -1.226 54.874 56.100 0.001 0.000 0.900 211 R CB 1.783 32.081 30.300 -0.003 0.000 1.223 211 R HN 0.344 nan 8.270 nan 0.000 0.466 212 L N 2.917 124.229 121.223 0.147 0.000 2.257 212 L HA 0.241 4.581 4.340 0.000 0.000 0.290 212 L C 1.153 178.051 176.870 0.047 0.000 1.044 212 L CA 0.097 55.017 54.840 0.134 0.000 0.810 212 L CB 0.606 42.705 42.059 0.066 0.000 1.193 212 L HN 0.654 nan 8.230 nan 0.000 0.425 213 H N 5.095 124.122 119.070 -0.071 0.000 2.299 213 H HA 0.018 4.574 4.556 0.000 0.000 0.302 213 H C -0.347 174.994 175.328 0.020 0.000 1.078 213 H CA 1.805 57.778 56.048 -0.126 0.000 1.323 213 H CB 0.401 30.005 29.762 -0.263 0.000 1.381 213 H HN 0.798 nan 8.280 nan 0.000 0.498 214 H N -3.146 116.019 119.070 0.160 0.000 2.917 214 H HA 0.369 4.925 4.556 0.000 0.000 0.299 214 H C -1.588 173.857 175.328 0.195 0.000 1.418 214 H CA -0.763 55.397 56.048 0.188 0.000 1.138 214 H CB 0.838 30.809 29.762 0.348 0.000 1.830 214 H HN -0.051 nan 8.280 nan 0.000 0.514 215 V N 0.397 120.507 119.914 0.327 0.000 2.628 215 V HA 0.722 4.842 4.120 0.000 0.000 0.306 215 V C 0.022 176.192 176.094 0.127 0.000 1.045 215 V CA -0.334 62.065 62.300 0.165 0.000 0.905 215 V CB 1.275 33.197 31.823 0.166 0.000 0.997 215 V HN 1.033 nan 8.190 nan 0.000 0.436 216 A N 3.873 126.535 122.820 -0.264 0.000 2.355 216 A HA 0.930 5.250 4.320 0.000 0.000 0.317 216 A C -1.323 176.050 177.584 -0.351 0.000 1.094 216 A CA -0.339 51.543 52.037 -0.258 0.000 0.764 216 A CB 0.952 19.477 19.000 -0.791 0.000 1.230 216 A HN 0.582 nan 8.150 nan 0.000 0.448 217 F N 0.952 120.925 119.950 0.038 0.000 2.538 217 F HA 0.644 5.171 4.527 0.000 0.000 0.325 217 F C 0.972 176.751 175.800 -0.036 0.000 1.066 217 F CA -0.138 57.871 58.000 0.016 0.000 0.946 217 F CB 2.488 41.487 39.000 -0.002 0.000 1.199 217 F HN 0.641 nan 8.300 nan 0.000 0.473 218 S N -0.491 115.215 115.700 0.010 0.000 2.681 218 S HA 0.858 5.328 4.470 0.000 0.000 0.299 218 S C -0.445 174.043 174.600 -0.187 0.000 1.113 218 S CA -0.570 57.416 58.200 -0.356 0.000 1.013 218 S CB 1.696 64.563 63.200 -0.555 0.000 1.076 218 S HN 0.716 nan 8.310 nan 0.000 0.534 219 T N -1.975 112.440 114.554 -0.232 0.000 2.940 219 T HA 0.490 4.840 4.350 0.000 0.000 0.288 219 T C 0.501 175.135 174.700 -0.110 0.000 1.045 219 T CA -0.686 61.304 62.100 -0.185 0.000 1.018 219 T CB 0.726 69.503 68.868 -0.151 0.000 1.151 219 T HN 0.722 nan 8.240 nan 0.000 0.529 220 H N -0.057 119.006 119.070 -0.011 0.000 2.363 220 H HA 0.187 4.743 4.556 0.000 0.000 0.301 220 H C 0.681 175.986 175.328 -0.038 0.000 1.074 220 H CA 0.880 56.945 56.048 0.028 0.000 1.354 220 H CB 0.376 30.213 29.762 0.125 0.000 1.397 220 H HN 0.584 nan 8.280 nan 0.000 0.516 221 E N -0.846 119.341 120.200 -0.020 0.000 2.446 221 E HA 0.175 4.525 4.350 0.000 0.000 0.276 221 E C 0.049 176.507 176.600 -0.236 0.000 0.969 221 E CA -0.666 55.645 56.400 -0.148 0.000 0.800 221 E CB 1.982 31.560 29.700 -0.203 0.000 1.341 221 E HN 0.043 nan 8.360 nan 0.000 0.460 222 K N 0.276 120.560 120.400 -0.194 0.000 2.097 222 K HA -0.190 4.130 4.320 0.000 0.000 0.206 222 K C 1.896 178.449 176.600 -0.078 0.000 1.049 222 K CA 1.907 58.067 56.287 -0.212 0.000 0.933 222 K CB -0.345 31.815 32.500 -0.567 0.000 0.717 222 K HN 0.519 nan 8.250 nan 0.000 0.442 223 H N 0.418 119.486 119.070 -0.003 0.000 2.457 223 H HA 0.002 4.558 4.556 0.000 0.000 0.297 223 H C 1.481 176.837 175.328 0.048 0.000 1.092 223 H CA 1.280 57.345 56.048 0.028 0.000 1.309 223 H CB -0.333 29.440 29.762 0.019 0.000 1.382 223 H HN 0.170 nan 8.280 nan 0.000 0.535 224 N N 0.820 119.357 118.700 -0.272 0.000 2.166 224 N HA -0.104 4.636 4.740 0.000 0.000 0.186 224 N C 1.856 177.344 175.510 -0.036 0.000 1.019 224 N CA 1.570 54.549 53.050 -0.119 0.000 0.856 224 N CB 0.013 38.378 38.487 -0.203 0.000 0.993 224 N HN 0.450 nan 8.380 nan 0.000 0.426 225 I N 1.201 121.786 120.570 0.026 0.000 2.286 225 I HA -0.154 4.016 4.170 0.000 0.000 0.245 225 I C 2.121 178.291 176.117 0.088 0.000 1.104 225 I CA 0.696 62.039 61.300 0.071 0.000 1.397 225 I CB -0.112 37.992 38.000 0.175 0.000 1.072 225 I HN 0.004 nan 8.210 nan 0.000 0.417 226 I N 0.483 121.145 120.570 0.152 0.000 2.286 226 I HA -0.314 3.856 4.170 0.000 0.000 0.248 226 I C 2.649 178.806 176.117 0.068 0.000 1.115 226 I CA 1.256 62.633 61.300 0.129 0.000 1.392 226 I CB -0.324 37.768 38.000 0.155 0.000 1.065 226 I HN 0.301 nan 8.210 nan 0.000 0.418 227 Q N 1.699 121.533 119.800 0.057 0.000 2.124 227 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 227 Q C 1.982 177.972 176.000 -0.016 0.000 0.977 227 Q CA 1.798 57.614 55.803 0.023 0.000 0.850 227 Q CB -0.395 28.358 28.738 0.024 0.000 0.901 227 Q HN 0.523 nan 8.270 nan 0.000 0.429 228 I N -0.359 120.191 120.570 -0.034 0.000 2.163 228 I HA -0.380 3.790 4.170 0.000 0.000 0.243 228 I C 2.242 178.335 176.117 -0.040 0.000 1.085 228 I CA 1.089 62.349 61.300 -0.067 0.000 1.347 228 I CB -0.434 37.516 38.000 -0.083 0.000 1.044 228 I HN 0.329 nan 8.210 nan 0.000 0.408 229 C N 0.533 119.827 119.300 -0.010 0.000 2.429 229 C HA -0.167 4.293 4.460 0.000 0.000 0.277 229 C C 2.469 177.463 174.990 0.007 0.000 1.262 229 C CA 0.713 59.735 59.018 0.006 0.000 1.733 229 C CB -1.031 26.722 27.740 0.021 0.000 2.010 229 C HN 0.526 nan 8.230 nan 0.000 0.483 230 D N 0.544 120.949 120.400 0.009 0.000 2.117 230 D HA -0.137 4.503 4.640 0.000 0.000 0.197 230 D C 2.156 178.452 176.300 -0.006 0.000 0.987 230 D CA 1.166 55.170 54.000 0.007 0.000 0.829 230 D CB -0.453 40.355 40.800 0.012 0.000 0.961 230 D HN 0.554 nan 8.370 nan 0.000 0.460 231 K N 0.192 120.580 120.400 -0.021 0.000 2.057 231 K HA -0.057 4.263 4.320 0.000 0.000 0.206 231 K C 2.193 178.774 176.600 -0.031 0.000 1.050 231 K CA 0.756 57.022 56.287 -0.035 0.000 0.935 231 K CB -0.015 32.448 32.500 -0.062 0.000 0.715 231 K HN 0.036 nan 8.250 nan 0.000 0.439 232 M N -0.058 119.524 119.600 -0.029 0.000 2.159 232 M HA -0.079 4.402 4.480 0.000 0.000 0.263 232 M C 2.216 178.518 176.300 0.004 0.000 1.063 232 M CA 1.670 56.963 55.300 -0.012 0.000 1.110 232 M CB -0.348 32.254 32.600 0.003 0.000 1.374 232 M HN 0.385 nan 8.290 nan 0.000 0.411 233 G N 0.022 108.825 108.800 0.006 0.000 2.418 233 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 233 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 233 G C 1.619 176.523 174.900 0.006 0.000 1.158 233 G CA 0.924 46.030 45.100 0.010 0.000 0.771 233 G HN 0.537 nan 8.290 nan 0.000 0.545 234 A N 0.326 123.145 122.820 -0.001 0.000 1.969 234 A HA 0.200 4.520 4.320 0.000 0.000 0.218 234 A C 2.212 179.794 177.584 -0.003 0.000 1.169 234 A CA 0.841 52.876 52.037 -0.003 0.000 0.635 234 A CB -0.256 18.740 19.000 -0.007 0.000 0.810 234 A HN 0.352 nan 8.150 nan 0.000 0.445 235 L N -1.204 120.016 121.223 -0.005 0.000 2.591 235 L HA 0.066 4.406 4.340 0.000 0.000 0.228 235 L C 0.345 177.218 176.870 0.006 0.000 1.133 235 L CA -0.267 54.572 54.840 -0.003 0.000 0.880 235 L CB -0.018 42.035 42.059 -0.009 0.000 1.033 235 L HN 0.294 nan 8.230 nan 0.000 0.450 236 R N 0.415 120.920 120.500 0.008 0.000 3.531 236 R HA -0.181 4.159 4.340 0.000 0.000 0.280 236 R C 0.329 176.640 176.300 0.019 0.000 1.130 236 R CA 1.083 57.190 56.100 0.012 0.000 0.757 236 R CB -2.858 27.448 30.300 0.010 0.000 1.218 236 R HN 0.632 nan 8.270 nan 0.000 0.454 237 I N -3.176 117.408 120.570 0.025 0.000 3.569 237 I HA 0.208 4.378 4.170 0.000 0.000 0.334 237 I C 1.464 177.609 176.117 0.046 0.000 1.570 237 I CA 0.086 61.409 61.300 0.038 0.000 1.082 237 I CB 0.908 38.942 38.000 0.057 0.000 1.323 237 I HN 0.034 nan 8.210 nan 0.000 0.489 238 S N 0.736 116.458 115.700 0.036 0.000 2.442 238 S HA -0.218 4.252 4.470 0.000 0.000 0.236 238 S C 1.549 176.178 174.600 0.048 0.000 1.007 238 S CA 1.291 59.516 58.200 0.041 0.000 0.965 238 S CB -0.587 62.633 63.200 0.033 0.000 0.773 238 S HN 0.725 nan 8.310 nan 0.000 0.504 239 D N 1.256 121.680 120.400 0.041 0.000 2.378 239 D HA -0.115 4.525 4.640 0.000 0.000 0.222 239 D C 1.492 177.820 176.300 0.047 0.000 0.980 239 D CA 0.387 54.412 54.000 0.040 0.000 0.907 239 D CB -0.328 40.488 40.800 0.028 0.000 0.899 239 D HN 0.291 nan 8.370 nan 0.000 0.527 240 R N 0.147 120.682 120.500 0.059 0.000 2.317 240 R HA 0.297 4.637 4.340 0.000 0.000 0.208 240 R C 0.525 176.890 176.300 0.108 0.000 0.914 240 R CA -0.303 55.839 56.100 0.069 0.000 1.060 240 R CB -0.020 30.331 30.300 0.086 0.000 1.015 240 R HN 0.317 nan 8.270 nan 0.000 0.498 241 I N 1.626 122.257 120.570 0.102 0.000 2.363 241 I HA 0.017 4.187 4.170 0.000 0.000 0.292 241 I C 1.673 177.869 176.117 0.132 0.000 1.075 241 I CA 0.099 61.471 61.300 0.119 0.000 1.333 241 I CB 1.034 39.088 38.000 0.089 0.000 1.415 241 I HN 0.111 nan 8.210 nan 0.000 0.502 242 E N 6.800 127.108 120.200 0.181 0.000 2.075 242 E HA 0.056 4.406 4.350 0.000 0.000 0.190 242 E C 0.738 177.464 176.600 0.209 0.000 0.969 242 E CA 0.416 56.932 56.400 0.194 0.000 0.815 242 E CB 0.634 30.475 29.700 0.236 0.000 0.776 242 E HN 0.558 nan 8.360 nan 0.000 0.457 243 R N -1.090 119.576 120.500 0.278 0.000 2.604 243 R HA 0.447 4.787 4.340 0.000 0.000 0.270 243 R C -0.936 175.557 176.300 0.322 0.000 1.052 243 R CA 0.327 56.581 56.100 0.256 0.000 0.902 243 R CB 1.776 32.170 30.300 0.157 0.000 1.233 243 R HN 0.283 nan 8.270 nan 0.000 0.455 244 G N 2.978 111.887 108.800 0.181 0.000 2.566 244 G HA2 -0.121 3.839 3.960 0.000 0.000 0.599 244 G HA3 -0.121 3.839 3.960 0.000 0.000 0.599 244 G C -2.789 172.050 174.900 -0.101 0.000 1.292 244 G CA -0.762 44.278 45.100 -0.099 0.000 0.922 244 G HN 0.533 nan 8.290 nan 0.000 0.514 245 P HA 0.558 nan 4.420 nan 0.000 0.271 245 P C 0.476 177.349 177.300 -0.712 0.000 1.218 245 P CA 0.877 63.620 63.100 -0.594 0.000 0.780 245 P CB 1.350 32.795 31.700 -0.424 0.000 0.901 246 G N 0.788 108.639 108.800 -1.582 0.000 2.682 246 G HA2 0.561 4.521 3.960 0.000 0.000 0.303 246 G HA3 0.561 4.521 3.960 0.000 0.000 0.303 246 G C -1.622 172.255 174.900 -1.705 0.000 1.341 246 G CA -0.817 43.393 45.100 -1.484 0.000 0.784 246 G HN 0.568 nan 8.290 nan 0.000 0.497 247 R N 0.079 119.658 120.500 -1.534 0.000 2.393 247 R HA 0.499 4.839 4.340 0.000 0.000 0.315 247 R C -0.794 175.342 176.300 -0.272 0.000 0.952 247 R CA -0.607 55.025 56.100 -0.781 0.000 0.842 247 R CB 0.245 30.038 30.300 -0.844 0.000 1.163 247 R HN 0.530 nan 8.270 nan 0.000 0.450 248 H N 2.458 121.546 119.070 0.030 0.000 2.652 248 H HA 0.181 4.737 4.556 0.000 0.000 0.349 248 H C 0.992 176.186 175.328 -0.223 0.000 1.099 248 H CA 0.777 56.764 56.048 -0.101 0.000 1.417 248 H CB 1.848 31.508 29.762 -0.170 0.000 1.457 248 H HN 0.911 nan 8.280 nan 0.000 0.568 249 G N 2.729 111.424 108.800 -0.176 0.000 2.454 249 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 249 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 249 G C 0.252 174.726 174.900 -0.710 0.000 1.217 249 G CA 0.083 44.928 45.100 -0.424 0.000 0.799 249 G HN 0.455 nan 8.290 nan 0.000 0.538 250 V N 2.015 121.217 119.914 -1.188 0.000 2.557 250 V HA 0.260 4.380 4.120 0.000 0.000 0.301 250 V C 1.422 177.129 176.094 -0.645 0.000 1.026 250 V CA 1.474 63.139 62.300 -1.058 0.000 1.137 250 V CB 0.439 31.353 31.823 -1.516 0.000 0.917 250 V HN 1.325 nan 8.190 nan 0.000 0.484 251 S N 3.186 118.665 115.700 -0.368 0.000 2.154 251 S HA -0.300 4.170 4.470 0.000 0.000 0.247 251 S C 0.925 175.566 174.600 0.070 0.000 1.170 251 S CA 1.181 59.286 58.200 -0.158 0.000 1.419 251 S CB -1.917 61.122 63.200 -0.268 0.000 1.768 251 S HN 1.931 nan 8.310 nan 0.000 0.587 252 N N 0.949 119.652 118.700 0.005 0.000 2.708 252 N HA -0.167 4.574 4.740 0.000 0.000 0.251 252 N C -0.061 175.510 175.510 0.102 0.000 1.123 252 N CA 1.857 54.906 53.050 -0.001 0.000 0.739 252 N CB -1.609 36.898 38.487 0.032 0.000 1.113 252 N HN 1.876 nan 8.380 nan 0.000 0.561 253 A N 0.113 123.029 122.820 0.161 0.000 2.327 253 A HA 0.509 4.829 4.320 0.000 0.000 0.283 253 A C -0.093 177.654 177.584 0.272 0.000 1.127 253 A CA -0.409 51.804 52.037 0.293 0.000 0.810 253 A CB 0.167 19.352 19.000 0.308 0.000 1.066 253 A HN 0.389 nan 8.150 nan 0.000 0.492 254 F N 4.103 124.141 119.950 0.147 0.000 2.421 254 F HA 0.534 5.061 4.527 0.000 0.000 0.358 254 F C -0.374 175.456 175.800 0.050 0.000 1.115 254 F CA -0.517 57.478 58.000 -0.009 0.000 1.160 254 F CB 0.225 39.246 39.000 0.034 0.000 1.123 254 F HN 0.594 nan 8.300 nan 0.000 0.508 255 Y N 5.276 125.222 120.300 -0.591 0.000 2.633 255 Y HA 0.838 5.389 4.550 0.000 0.000 0.339 255 Y C -2.202 173.370 175.900 -0.547 0.000 1.045 255 Y CA -2.209 55.616 58.100 -0.457 0.000 1.098 255 Y CB 1.294 39.477 38.460 -0.462 0.000 1.296 255 Y HN 0.630 nan 8.280 nan 0.000 0.494 256 L N 2.087 123.199 121.223 -0.185 0.000 2.526 256 L HA 0.560 4.900 4.340 0.000 0.000 0.263 256 L C -2.438 174.328 176.870 -0.172 0.000 0.943 256 L CA -0.872 53.895 54.840 -0.122 0.000 0.859 256 L CB 1.803 43.785 42.059 -0.127 0.000 1.313 256 L HN 0.714 nan 8.230 nan 0.000 0.406 257 Y N 5.519 125.955 120.300 0.226 0.000 2.364 257 Y HA 0.754 5.304 4.550 0.000 0.000 0.340 257 Y C 0.203 176.216 175.900 0.189 0.000 0.975 257 Y CA -0.614 57.623 58.100 0.229 0.000 1.089 257 Y CB 1.706 40.364 38.460 0.331 0.000 1.192 257 Y HN 0.598 nan 8.280 nan 0.000 0.454 258 I N 0.743 121.501 120.570 0.312 0.000 3.002 258 I HA 0.713 4.883 4.170 0.000 0.000 0.310 258 I C -1.608 174.651 176.117 0.236 0.000 1.087 258 I CA -1.339 60.117 61.300 0.260 0.000 1.017 258 I CB 2.557 40.714 38.000 0.261 0.000 1.226 258 I HN 0.393 nan 8.210 nan 0.000 0.443 259 L N 3.092 124.394 121.223 0.132 0.000 2.333 259 L HA 0.424 4.764 4.340 0.000 0.000 0.280 259 L C -0.460 176.170 176.870 -0.400 0.000 1.004 259 L CA -0.781 54.038 54.840 -0.035 0.000 0.820 259 L CB 1.573 43.612 42.059 -0.034 0.000 1.247 259 L HN 0.720 nan 8.230 nan 0.000 0.416 260 D N 3.755 123.811 120.400 -0.573 0.000 2.414 260 D HA 0.150 4.790 4.640 0.000 0.000 0.251 260 D C -2.042 173.848 176.300 -0.683 0.000 1.252 260 D CA -1.858 51.412 54.000 -1.217 0.000 0.999 260 D CB 0.561 40.933 40.800 -0.714 0.000 1.093 260 D HN 0.151 nan 8.370 nan 0.000 0.515 261 P HA -0.044 nan 4.420 nan 0.000 0.221 261 P C 0.145 177.314 177.300 -0.219 0.000 1.145 261 P CA 1.081 64.006 63.100 -0.293 0.000 0.795 261 P CB 0.161 31.754 31.700 -0.179 0.000 0.775 262 D N -1.391 118.860 120.400 -0.247 0.000 2.368 262 D HA 0.080 4.720 4.640 0.000 0.000 0.218 262 D C 0.197 176.271 176.300 -0.378 0.000 1.112 262 D CA 0.029 53.847 54.000 -0.303 0.000 0.834 262 D CB -0.092 40.481 40.800 -0.379 0.000 0.953 262 D HN 0.037 nan 8.370 nan 0.000 0.505 263 N N 0.853 119.382 118.700 -0.285 0.000 2.878 263 N HA -0.157 4.583 4.740 0.000 0.000 0.247 263 N C -0.307 175.114 175.510 -0.148 0.000 1.021 263 N CA 0.569 53.496 53.050 -0.205 0.000 0.873 263 N CB -1.536 36.854 38.487 -0.162 0.000 1.128 263 N HN 0.445 nan 8.380 nan 0.000 0.571 264 H N 1.177 120.214 119.070 -0.056 0.000 2.886 264 H HA 0.157 4.713 4.556 0.000 0.000 0.329 264 H C 1.100 176.450 175.328 0.036 0.000 1.044 264 H CA 0.214 56.264 56.048 0.005 0.000 1.456 264 H CB 0.674 30.480 29.762 0.073 0.000 1.464 264 H HN 0.146 nan 8.280 nan 0.000 0.573 265 R N 3.786 124.396 120.500 0.184 0.000 2.308 265 R HA 0.243 4.583 4.340 0.000 0.000 0.305 265 R C -0.782 175.715 176.300 0.329 0.000 1.053 265 R CA -0.604 55.615 56.100 0.198 0.000 0.957 265 R CB 0.296 30.648 30.300 0.087 0.000 1.022 265 R HN 0.395 nan 8.270 nan 0.000 0.461 266 I N 3.650 124.434 120.570 0.357 0.000 2.406 266 I HA 0.248 4.418 4.170 0.000 0.000 0.290 266 I C 0.015 176.317 176.117 0.307 0.000 0.999 266 I CA -0.559 60.977 61.300 0.394 0.000 1.124 266 I CB 1.570 39.835 38.000 0.441 0.000 1.289 266 I HN 0.726 nan 8.210 nan 0.000 0.441 267 E N 5.898 126.236 120.200 0.230 0.000 2.216 267 E HA 0.584 4.935 4.350 0.000 0.000 0.279 267 E C -1.398 175.259 176.600 0.094 0.000 0.997 267 E CA -0.612 55.750 56.400 -0.064 0.000 0.817 267 E CB 1.435 30.997 29.700 -0.230 0.000 1.096 267 E HN 0.393 nan 8.360 nan 0.000 0.393 268 I N 5.082 125.668 120.570 0.027 0.000 2.436 268 I HA 0.315 4.486 4.170 0.000 0.000 0.289 268 I C -0.872 175.316 176.117 0.118 0.000 1.010 268 I CA -0.604 60.755 61.300 0.099 0.000 1.098 268 I CB 1.092 39.108 38.000 0.026 0.000 1.266 268 I HN 0.436 nan 8.210 nan 0.000 0.434 269 Y N 2.867 123.194 120.300 0.044 0.000 2.644 269 Y HA 0.891 5.441 4.550 0.000 0.000 0.338 269 Y C -0.808 175.178 175.900 0.143 0.000 1.119 269 Y CA -1.165 56.988 58.100 0.088 0.000 1.060 269 Y CB 1.670 40.218 38.460 0.148 0.000 1.294 269 Y HN 0.467 nan 8.280 nan 0.000 0.472 270 T N 1.358 115.939 114.554 0.045 0.000 2.864 270 T HA 0.518 4.868 4.350 0.000 0.000 0.299 270 T C -1.828 173.013 174.700 0.234 0.000 1.166 270 T CA -0.258 61.791 62.100 -0.086 0.000 1.007 270 T CB 1.323 70.194 68.868 0.004 0.000 1.219 270 T HN 1.019 nan 8.240 nan 0.000 0.506 271 Q N 1.776 121.683 119.800 0.179 0.000 2.375 271 Q HA -0.087 4.253 4.340 0.000 0.000 0.245 271 Q C -1.967 174.237 176.000 0.340 0.000 1.129 271 Q CA 0.128 56.073 55.803 0.238 0.000 0.513 271 Q CB -0.201 28.669 28.738 0.221 0.000 0.631 271 Q HN 0.772 nan 8.270 nan 0.000 0.320 272 D N 1.108 121.674 120.400 0.276 0.000 2.585 272 D HA 0.719 5.359 4.640 0.000 0.000 0.254 272 D C -1.147 175.286 176.300 0.222 0.000 1.067 272 D CA -0.005 54.133 54.000 0.230 0.000 1.090 272 D CB 1.263 42.189 40.800 0.210 0.000 1.408 272 D HN 0.368 nan 8.370 nan 0.000 0.554 273 Y N -1.600 118.775 120.300 0.125 0.000 2.615 273 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 273 Y C -1.288 174.678 175.900 0.109 0.000 1.089 273 Y CA -1.434 56.733 58.100 0.111 0.000 1.049 273 Y CB 0.559 39.064 38.460 0.075 0.000 1.296 273 Y HN 0.267 nan 8.280 nan 0.000 0.470 274 Y N 2.128 122.550 120.300 0.202 0.000 2.359 274 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 274 Y C 0.804 176.745 175.900 0.069 0.000 1.058 274 Y CA 0.522 58.664 58.100 0.071 0.000 1.244 274 Y CB 1.407 39.915 38.460 0.080 0.000 1.187 274 Y HN 0.862 nan 8.280 nan 0.000 0.510 275 T N 0.341 114.442 114.554 -0.754 0.000 3.091 275 T HA 0.201 4.551 4.350 0.000 0.000 0.277 275 T C 1.502 175.696 174.700 -0.844 0.000 0.996 275 T CA 0.204 61.888 62.100 -0.693 0.000 0.897 275 T CB -0.008 68.431 68.868 -0.715 0.000 1.109 275 T HN 0.748 nan 8.240 nan 0.000 0.534 276 G N 1.168 109.131 108.800 -1.396 0.000 2.559 276 G HA2 0.025 3.985 3.960 0.000 0.000 0.216 276 G HA3 0.025 3.985 3.960 0.000 0.000 0.216 276 G C 0.119 174.920 174.900 -0.166 0.000 1.126 276 G CA -0.028 44.733 45.100 -0.565 0.000 0.778 276 G HN 0.440 nan 8.290 nan 0.000 0.543 277 D N 0.232 120.530 120.400 -0.169 0.000 2.341 277 D HA 0.198 4.838 4.640 0.000 0.000 0.245 277 D C -0.866 175.458 176.300 0.039 0.000 1.106 277 D CA -1.939 52.100 54.000 0.066 0.000 0.905 277 D CB 1.735 42.615 40.800 0.134 0.000 1.202 277 D HN 0.026 nan 8.370 nan 0.000 0.426 278 P HA -0.115 nan 4.420 nan 0.000 0.222 278 P C 0.187 177.512 177.300 0.043 0.000 1.147 278 P CA 0.957 64.084 63.100 0.045 0.000 0.790 278 P CB 0.311 32.032 31.700 0.034 0.000 0.780 279 D N -1.431 118.995 120.400 0.043 0.000 2.525 279 D HA 0.019 4.659 4.640 0.000 0.000 0.229 279 D C 0.204 176.529 176.300 0.042 0.000 1.202 279 D CA -0.977 53.047 54.000 0.039 0.000 0.828 279 D CB -1.565 39.256 40.800 0.035 0.000 1.008 279 D HN -0.033 nan 8.370 nan 0.000 0.493 280 N N 2.043 120.768 118.700 0.042 0.000 2.292 280 N HA -0.007 4.733 4.740 0.000 0.000 0.258 280 N C -2.330 173.208 175.510 0.047 0.000 1.261 280 N CA -0.535 52.538 53.050 0.039 0.000 0.845 280 N CB 0.426 38.924 38.487 0.017 0.000 1.064 280 N HN -0.036 nan 8.380 nan 0.000 0.471 281 P HA 0.093 nan 4.420 nan 0.000 0.276 281 P C -0.821 176.499 177.300 0.034 0.000 1.264 281 P CA -0.102 63.011 63.100 0.023 0.000 0.769 281 P CB 0.595 32.293 31.700 -0.003 0.000 0.840 282 T N 4.554 119.132 114.554 0.039 0.000 2.901 282 T HA 0.262 4.612 4.350 0.000 0.000 0.301 282 T C 0.670 175.381 174.700 0.018 0.000 1.012 282 T CA 0.080 62.215 62.100 0.057 0.000 1.135 282 T CB 0.042 68.950 68.868 0.066 0.000 0.936 282 T HN 0.211 nan 8.240 nan 0.000 0.539 283 I N 3.223 123.807 120.570 0.023 0.000 2.312 283 I HA 0.218 4.388 4.170 0.000 0.000 0.290 283 I C 0.488 176.573 176.117 -0.054 0.000 1.008 283 I CA -0.466 60.784 61.300 -0.084 0.000 1.226 283 I CB 1.130 39.071 38.000 -0.098 0.000 1.371 283 I HN 0.493 nan 8.210 nan 0.000 0.468 284 T N 5.229 119.711 114.554 -0.120 0.000 2.749 284 T HA 0.343 4.693 4.350 0.000 0.000 0.287 284 T C -0.870 173.752 174.700 -0.130 0.000 0.970 284 T CA -0.331 61.760 62.100 -0.015 0.000 0.980 284 T CB 0.397 69.274 68.868 0.015 0.000 0.924 284 T HN 0.283 nan 8.240 nan 0.000 0.456 285 W N 2.633 123.942 121.300 0.015 0.000 2.469 285 W HA 0.471 5.131 4.660 0.000 0.000 0.320 285 W C 0.555 177.082 176.519 0.014 0.000 1.086 285 W CA -0.785 56.566 57.345 0.011 0.000 1.211 285 W CB 0.586 30.039 29.460 -0.012 0.000 1.298 285 W HN 0.511 nan 8.180 nan 0.000 0.525 286 N N 0.673 119.498 118.700 0.207 0.000 2.530 286 N HA 0.109 4.849 4.740 0.000 0.000 0.273 286 N C 1.074 176.601 175.510 0.029 0.000 1.173 286 N CA -0.166 52.937 53.050 0.087 0.000 0.967 286 N CB 1.427 39.951 38.487 0.061 0.000 1.109 286 N HN 0.365 nan 8.380 nan 0.000 0.453 287 V N 0.806 120.625 119.914 -0.159 0.000 2.660 287 V HA -0.211 3.909 4.120 0.000 0.000 0.257 287 V C 0.830 176.767 176.094 -0.262 0.000 1.088 287 V CA 1.634 63.750 62.300 -0.306 0.000 1.106 287 V CB -1.296 30.139 31.823 -0.648 0.000 0.686 287 V HN 0.741 nan 8.190 nan 0.000 0.481 288 H N -0.561 118.510 119.070 0.002 0.000 2.529 288 H HA 0.294 4.850 4.556 0.000 0.000 0.277 288 H C 0.297 175.649 175.328 0.040 0.000 1.004 288 H CA 0.106 56.158 56.048 0.007 0.000 1.167 288 H CB 0.289 30.052 29.762 0.002 0.000 1.445 288 H HN 0.390 nan 8.280 nan 0.000 0.554 289 D N 1.335 121.830 120.400 0.159 0.000 2.365 289 D HA -0.049 4.591 4.640 0.000 0.000 0.237 289 D C 0.913 177.300 176.300 0.145 0.000 1.190 289 D CA -0.329 53.779 54.000 0.180 0.000 0.867 289 D CB 0.427 41.393 40.800 0.277 0.000 1.050 289 D HN 0.370 nan 8.370 nan 0.000 0.491 290 N N 3.390 122.152 118.700 0.104 0.000 2.309 290 N HA -0.201 4.539 4.740 0.000 0.000 0.182 290 N C 1.022 176.571 175.510 0.065 0.000 1.018 290 N CA 0.708 53.797 53.050 0.065 0.000 0.876 290 N CB -0.160 38.354 38.487 0.046 0.000 0.972 290 N HN 0.547 nan 8.380 nan 0.000 0.434 291 Q N 0.533 120.401 119.800 0.114 0.000 2.500 291 Q HA -0.027 4.313 4.340 0.000 0.000 0.213 291 Q C 2.098 178.138 176.000 0.068 0.000 0.974 291 Q CA 0.512 56.408 55.803 0.155 0.000 0.918 291 Q CB -0.061 28.808 28.738 0.219 0.000 0.980 291 Q HN 0.615 nan 8.270 nan 0.000 0.505 292 R N 0.019 120.474 120.500 -0.075 0.000 2.115 292 R HA -0.099 4.241 4.340 0.000 0.000 0.230 292 R C 1.628 177.644 176.300 -0.473 0.000 1.111 292 R CA 1.032 56.762 56.100 -0.616 0.000 0.976 292 R CB -0.080 30.013 30.300 -0.346 0.000 0.870 292 R HN 0.122 nan 8.270 nan 0.000 0.445 293 R N 0.014 120.409 120.500 -0.175 0.000 2.064 293 R HA 0.145 4.485 4.340 0.000 0.000 0.221 293 R C -0.018 176.286 176.300 0.006 0.000 1.136 293 R CA 0.761 56.807 56.100 -0.090 0.000 0.980 293 R CB 0.309 30.599 30.300 -0.016 0.000 0.876 293 R HN 0.181 nan 8.270 nan 0.000 0.437 294 D N -0.886 119.531 120.400 0.029 0.000 2.575 294 D HA 0.006 4.646 4.640 0.000 0.000 0.250 294 D C -0.349 176.026 176.300 0.125 0.000 1.279 294 D CA -0.321 53.717 54.000 0.063 0.000 0.925 294 D CB 1.236 42.075 40.800 0.064 0.000 1.261 294 D HN 0.220 nan 8.370 nan 0.000 0.567 295 W N 2.834 124.052 121.300 -0.137 0.000 2.374 295 W HA -0.144 4.516 4.660 0.000 0.000 0.288 295 W C 0.307 176.921 176.519 0.158 0.000 1.218 295 W CA 0.643 57.971 57.345 -0.029 0.000 1.245 295 W CB 0.179 29.582 29.460 -0.095 0.000 1.126 295 W HN 0.557 nan 8.180 nan 0.000 0.545 296 W N -0.146 121.255 121.300 0.169 0.000 3.278 296 W HA 0.303 4.963 4.660 0.000 0.000 0.308 296 W C 1.825 178.349 176.519 0.009 0.000 1.253 296 W CA 0.604 57.977 57.345 0.047 0.000 1.759 296 W CB -1.184 28.333 29.460 0.095 0.000 1.093 296 W HN 0.175 nan 8.180 nan 0.000 0.648 297 G N 1.116 110.032 108.800 0.195 0.000 2.143 297 G HA2 -0.310 3.650 3.960 0.000 0.000 0.249 297 G HA3 -0.310 3.650 3.960 0.000 0.000 0.249 297 G C 0.233 175.206 174.900 0.122 0.000 0.981 297 G CA -0.101 45.070 45.100 0.118 0.000 0.665 297 G HN 0.166 nan 8.290 nan 0.000 0.528 298 N N 1.953 120.749 118.700 0.160 0.000 2.294 298 N HA 0.324 5.064 4.740 0.000 0.000 0.248 298 N C -1.519 174.047 175.510 0.093 0.000 1.242 298 N CA 0.109 53.242 53.050 0.138 0.000 0.848 298 N CB 0.415 38.983 38.487 0.136 0.000 1.084 298 N HN 0.360 nan 8.380 nan 0.000 0.457 299 P HA 0.012 nan 4.420 nan 0.000 0.269 299 P C -0.443 176.901 177.300 0.073 0.000 1.209 299 P CA -0.233 62.908 63.100 0.067 0.000 0.776 299 P CB 0.526 32.264 31.700 0.063 0.000 0.876 300 V N 3.271 123.226 119.914 0.069 0.000 2.673 300 V HA -0.031 4.090 4.120 0.000 0.000 0.303 300 V C 0.751 176.927 176.094 0.137 0.000 1.046 300 V CA 0.152 62.514 62.300 0.103 0.000 1.126 300 V CB 0.900 32.753 31.823 0.049 0.000 0.934 300 V HN 0.263 nan 8.190 nan 0.000 0.487 301 V N 8.321 128.355 119.914 0.200 0.000 2.311 301 V HA 0.231 4.351 4.120 0.000 0.000 0.275 301 V C -1.245 175.040 176.094 0.320 0.000 1.022 301 V CA -1.117 61.303 62.300 0.200 0.000 0.830 301 V CB 1.363 33.283 31.823 0.160 0.000 1.012 301 V HN 0.807 nan 8.190 nan 0.000 0.452 302 P HA -0.161 nan 4.420 nan 0.000 0.217 302 P C 1.764 179.244 177.300 0.300 0.000 1.148 302 P CA 1.637 64.912 63.100 0.291 0.000 0.828 302 P CB 0.143 31.940 31.700 0.163 0.000 0.783 303 S N -2.459 113.370 115.700 0.215 0.000 2.419 303 S HA -0.175 4.295 4.470 0.000 0.000 0.233 303 S C 1.892 176.579 174.600 0.145 0.000 1.016 303 S CA 0.387 58.676 58.200 0.148 0.000 0.974 303 S CB -1.684 61.575 63.200 0.099 0.000 0.786 303 S HN 0.225 nan 8.310 nan 0.000 0.492 304 W N 1.385 122.672 121.300 -0.021 0.000 2.465 304 W HA 0.060 4.720 4.660 0.000 0.000 0.268 304 W C 0.958 177.321 176.519 -0.260 0.000 1.242 304 W CA 0.692 57.925 57.345 -0.186 0.000 1.248 304 W CB -0.109 29.151 29.460 -0.334 0.000 1.118 304 W HN 0.352 nan 8.180 nan 0.000 0.587 305 Y N -1.394 119.076 120.300 0.284 0.000 2.449 305 Y HA 0.084 4.634 4.550 0.000 0.000 0.254 305 Y C 2.473 178.424 175.900 0.084 0.000 1.140 305 Y CA 1.258 59.467 58.100 0.183 0.000 1.272 305 Y CB -0.395 38.184 38.460 0.198 0.000 1.114 305 Y HN -0.022 nan 8.280 nan 0.000 0.525 306 T N -4.058 110.587 114.554 0.153 0.000 2.999 306 T HA 0.139 4.489 4.350 0.000 0.000 0.247 306 T C 0.424 175.127 174.700 0.007 0.000 1.012 306 T CA 0.007 62.157 62.100 0.085 0.000 1.048 306 T CB 0.163 69.084 68.868 0.088 0.000 1.020 306 T HN -0.166 nan 8.240 nan 0.000 0.478 307 E N 1.770 121.941 120.200 -0.048 0.000 2.216 307 E HA 0.766 5.116 4.350 0.000 0.000 0.279 307 E C -0.681 175.793 176.600 -0.210 0.000 0.997 307 E CA -0.484 55.855 56.400 -0.101 0.000 0.817 307 E CB 1.740 31.384 29.700 -0.094 0.000 1.096 307 E HN 0.595 nan 8.360 nan 0.000 0.393 308 A N 1.755 124.483 122.820 -0.155 0.000 2.612 308 A HA 0.523 4.843 4.320 0.000 0.000 0.293 308 A C -0.601 176.941 177.584 -0.070 0.000 1.075 308 A CA -0.732 51.201 52.037 -0.173 0.000 0.680 308 A CB 1.250 20.179 19.000 -0.118 0.000 1.279 308 A HN 0.418 nan 8.150 nan 0.000 0.411 309 S N 1.021 116.711 115.700 -0.015 0.000 2.580 309 S HA 0.296 4.766 4.470 0.000 0.000 0.274 309 S C 0.313 174.922 174.600 0.016 0.000 1.329 309 S CA -0.310 57.923 58.200 0.055 0.000 1.036 309 S CB 0.540 63.854 63.200 0.190 0.000 0.919 309 S HN 0.578 nan 8.310 nan 0.000 0.515 310 K N 0.982 121.387 120.400 0.009 0.000 2.230 310 K HA 0.404 4.724 4.320 0.000 0.000 0.253 310 K C -0.034 176.537 176.600 -0.048 0.000 1.008 310 K CA -0.457 55.807 56.287 -0.038 0.000 0.910 310 K CB 0.409 32.888 32.500 -0.035 0.000 0.994 310 K HN 0.475 nan 8.250 nan 0.000 0.495 311 V N -0.971 118.876 119.914 -0.112 0.000 2.962 311 V HA 0.545 4.665 4.120 0.000 0.000 0.313 311 V C -0.805 175.212 176.094 -0.127 0.000 1.099 311 V CA -1.161 61.063 62.300 -0.127 0.000 0.971 311 V CB 1.377 33.077 31.823 -0.206 0.000 1.028 311 V HN 0.547 nan 8.190 nan 0.000 0.430 312 L N 2.598 123.757 121.223 -0.106 0.000 2.360 312 L HA 0.611 4.951 4.340 0.000 0.000 0.271 312 L C 0.017 176.827 176.870 -0.100 0.000 1.057 312 L CA -0.698 54.087 54.840 -0.091 0.000 0.803 312 L CB 1.567 43.585 42.059 -0.068 0.000 1.207 312 L HN 0.996 nan 8.230 nan 0.000 0.445 313 D N 0.649 120.999 120.400 -0.084 0.000 2.506 313 D HA 0.169 4.809 4.640 0.000 0.000 0.272 313 D C 0.833 177.099 176.300 -0.057 0.000 1.214 313 D CA -0.525 53.429 54.000 -0.076 0.000 1.067 313 D CB 0.716 41.476 40.800 -0.066 0.000 1.117 313 D HN 0.360 nan 8.370 nan 0.000 0.578 314 L N -0.687 120.511 121.223 -0.042 0.000 2.549 314 L HA -0.032 4.309 4.340 0.000 0.000 0.229 314 L C 0.873 177.749 176.870 0.010 0.000 1.158 314 L CA 0.825 55.654 54.840 -0.019 0.000 0.842 314 L CB -0.324 41.737 42.059 0.004 0.000 0.952 314 L HN 0.338 nan 8.230 nan 0.000 0.452 315 D N -0.155 120.245 120.400 -0.001 0.000 2.350 315 D HA 0.083 4.723 4.640 0.000 0.000 0.213 315 D C 1.612 177.913 176.300 0.001 0.000 1.031 315 D CA 0.965 54.969 54.000 0.007 0.000 0.861 315 D CB 0.781 41.581 40.800 -0.000 0.000 0.926 315 D HN 0.321 nan 8.370 nan 0.000 0.520 316 G N 1.153 109.946 108.800 -0.011 0.000 2.141 316 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 316 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 316 G C 0.137 175.024 174.900 -0.022 0.000 0.982 316 G CA -0.404 44.687 45.100 -0.014 0.000 0.662 316 G HN 0.176 nan 8.290 nan 0.000 0.527 317 N N -0.103 118.580 118.700 -0.029 0.000 2.456 317 N HA 0.493 5.233 4.740 0.000 0.000 0.296 317 N C 0.506 175.988 175.510 -0.048 0.000 1.102 317 N CA -0.417 52.613 53.050 -0.033 0.000 0.924 317 N CB 1.971 40.440 38.487 -0.031 0.000 1.186 317 N HN 0.046 nan 8.380 nan 0.000 0.492 318 V N 2.404 122.289 119.914 -0.049 0.000 2.540 318 V HA -0.068 4.052 4.120 0.000 0.000 0.297 318 V C 0.906 176.952 176.094 -0.080 0.000 1.024 318 V CA 0.057 62.319 62.300 -0.064 0.000 1.105 318 V CB 0.099 31.888 31.823 -0.056 0.000 0.938 318 V HN 0.444 nan 8.190 nan 0.000 0.482 319 Q N 3.258 122.992 119.800 -0.110 0.000 2.311 319 Q HA 0.078 4.418 4.340 0.000 0.000 0.272 319 Q C 0.431 176.359 176.000 -0.120 0.000 1.012 319 Q CA 0.120 55.846 55.803 -0.129 0.000 0.891 319 Q CB 0.613 29.235 28.738 -0.193 0.000 1.201 319 Q HN 0.834 nan 8.270 nan 0.000 0.391 320 E N 2.873 123.013 120.200 -0.100 0.000 2.529 320 E HA -0.040 4.310 4.350 0.000 0.000 0.259 320 E C -0.702 175.837 176.600 -0.102 0.000 0.966 320 E CA 0.003 56.352 56.400 -0.086 0.000 0.937 320 E CB 0.389 30.047 29.700 -0.070 0.000 0.923 320 E HN 0.421 nan 8.360 nan 0.000 0.468 321 I N 6.596 127.114 120.570 -0.087 0.000 2.312 321 I HA 0.177 4.347 4.170 0.000 0.000 0.291 321 I C 0.488 176.566 176.117 -0.065 0.000 1.031 321 I CA -0.377 60.871 61.300 -0.088 0.000 1.293 321 I CB 0.615 38.570 38.000 -0.075 0.000 1.403 321 I HN 0.485 nan 8.210 nan 0.000 0.484 322 I N 0.000 120.530 120.570 -0.066 0.000 2.984 322 I HA 0.000 4.170 4.170 0.000 0.000 0.288 322 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 322 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 322 I HN 0.000 nan 8.210 nan 0.000 0.494