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 3m43_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXXXTLR FADAAIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.311 176.300 0.019 0.000 0.893 5 R CA 0.000 56.128 56.100 0.046 0.000 0.921 5 R CB 0.000 30.338 30.300 0.064 0.000 0.687 6 V N 1.437 121.355 119.914 0.006 0.000 2.490 6 V HA -0.183 3.946 4.120 0.015 0.000 0.250 6 V C 1.305 177.382 176.094 -0.028 0.000 1.061 6 V CA 2.754 65.049 62.300 -0.010 0.000 1.064 6 V CB -0.074 31.745 31.823 -0.008 0.000 0.670 6 V HN 0.799 nan 8.190 nan 0.000 0.461 7 D N 0.202 120.587 120.400 -0.025 0.000 2.328 7 D HA 0.041 4.690 4.640 0.015 0.000 0.226 7 D C 0.474 176.729 176.300 -0.074 0.000 1.066 7 D CA 0.779 54.753 54.000 -0.043 0.000 0.861 7 D CB -0.185 40.598 40.800 -0.028 0.000 0.912 7 D HN 0.482 nan 8.370 nan 0.000 0.521 8 V N -2.405 117.453 119.914 -0.093 0.000 3.046 8 V HA 0.582 4.711 4.120 0.015 0.000 0.316 8 V C 0.512 176.417 176.094 -0.315 0.000 1.104 8 V CA -1.502 60.675 62.300 -0.205 0.000 1.006 8 V CB 1.723 33.457 31.823 -0.149 0.000 1.058 8 V HN 0.113 nan 8.190 nan 0.000 0.440 9 M N 0.893 120.162 119.600 -0.550 0.000 2.252 9 M HA 0.390 4.879 4.480 0.015 0.000 0.333 9 M C -0.262 175.811 176.300 -0.378 0.000 1.111 9 M CA 0.464 55.496 55.300 -0.447 0.000 1.140 9 M CB 0.144 32.491 32.600 -0.422 0.000 1.538 9 M HN 0.790 nan 8.290 nan 0.000 0.448 10 D N 2.978 123.285 120.400 -0.156 0.000 2.373 10 D HA 0.365 5.015 4.640 0.015 0.000 0.227 10 D C -1.434 174.873 176.300 0.013 0.000 1.091 10 D CA -0.346 53.632 54.000 -0.038 0.000 0.840 10 D CB 1.459 42.249 40.800 -0.016 0.000 1.060 10 D HN 0.522 nan 8.370 nan 0.000 0.502 11 V N 5.937 125.910 119.914 0.098 0.000 2.364 11 V HA 0.184 4.313 4.120 0.015 0.000 0.272 11 V C 0.901 177.057 176.094 0.103 0.000 1.036 11 V CA -0.680 61.696 62.300 0.127 0.000 0.880 11 V CB 1.255 33.220 31.823 0.237 0.000 0.991 11 V HN 0.606 nan 8.190 nan 0.000 0.460 12 M N 5.896 125.541 119.600 0.075 0.000 2.284 12 M HA 0.062 4.551 4.480 0.015 0.000 0.351 12 M C 0.965 177.312 176.300 0.079 0.000 1.443 12 M CA 0.687 56.028 55.300 0.067 0.000 1.031 12 M CB -0.273 32.361 32.600 0.057 0.000 1.893 12 M HN 0.834 nan 8.290 nan 0.000 0.456 13 N N 3.602 122.347 118.700 0.075 0.000 2.713 13 N HA -0.243 4.506 4.740 0.015 0.000 0.251 13 N C -0.486 175.064 175.510 0.067 0.000 1.117 13 N CA 1.512 54.606 53.050 0.074 0.000 0.770 13 N CB -1.048 37.494 38.487 0.092 0.000 1.137 13 N HN 0.899 nan 8.380 nan 0.000 0.566 14 R N -2.519 118.030 120.500 0.081 0.000 3.758 14 R HA -0.212 4.137 4.340 0.015 0.000 0.299 14 R C -0.461 175.877 176.300 0.062 0.000 1.182 14 R CA 1.005 57.154 56.100 0.082 0.000 0.809 14 R CB -1.594 28.741 30.300 0.058 0.000 1.249 14 R HN 0.292 nan 8.270 nan 0.000 0.497 15 L N 0.885 122.147 121.223 0.065 0.000 2.404 15 L HA 0.518 4.867 4.340 0.015 0.000 0.272 15 L C -0.511 176.388 176.870 0.047 0.000 0.980 15 L CA -0.571 54.296 54.840 0.046 0.000 0.836 15 L CB 1.542 43.624 42.059 0.038 0.000 1.238 15 L HN 0.091 nan 8.230 nan 0.000 0.408 16 I N 5.267 125.856 120.570 0.033 0.000 2.336 16 I HA 0.282 4.462 4.170 0.015 0.000 0.292 16 I C -0.519 175.603 176.117 0.007 0.000 0.991 16 I CA -0.843 60.467 61.300 0.016 0.000 1.227 16 I CB 1.698 39.697 38.000 -0.003 0.000 1.366 16 I HN 0.482 nan 8.210 nan 0.000 0.466 17 L N 7.352 128.578 121.223 0.006 0.000 2.313 17 L HA 0.443 4.792 4.340 0.015 0.000 0.282 17 L C 0.402 177.275 176.870 0.006 0.000 1.092 17 L CA 0.102 54.956 54.840 0.024 0.000 0.831 17 L CB 0.834 42.913 42.059 0.033 0.000 1.159 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.340 129.190 122.820 0.049 0.000 2.539 18 A HA 0.370 4.699 4.320 0.015 0.000 0.306 18 A C 0.154 177.777 177.584 0.065 0.000 1.392 18 A CA -0.470 51.592 52.037 0.041 0.000 1.060 18 A CB -0.568 18.477 19.000 0.074 0.000 1.134 18 A HN 0.771 nan 8.150 nan 0.000 0.542 19 M N 2.936 122.501 119.600 -0.057 0.000 2.725 19 M HA 0.225 4.714 4.480 0.015 0.000 0.322 19 M C -0.557 175.608 176.300 -0.224 0.000 1.393 19 M CA -0.611 54.604 55.300 -0.141 0.000 1.452 19 M CB -0.471 32.079 32.600 -0.083 0.000 1.242 19 M HN 0.489 nan 8.290 nan 0.000 0.487 20 D N 3.091 123.240 120.400 -0.419 0.000 2.349 20 D HA 0.157 4.806 4.640 0.015 0.000 0.214 20 D C 0.187 176.299 176.300 -0.313 0.000 1.063 20 D CA 0.255 54.087 54.000 -0.280 0.000 0.847 20 D CB 0.083 40.820 40.800 -0.104 0.000 0.933 20 D HN 0.492 nan 8.370 nan 0.000 0.513 21 L N 0.383 121.340 121.223 -0.444 0.000 2.467 21 L HA 0.161 4.511 4.340 0.015 0.000 0.270 21 L C 1.664 178.484 176.870 -0.084 0.000 1.205 21 L CA 0.109 54.807 54.840 -0.237 0.000 0.828 21 L CB 0.696 42.627 42.059 -0.213 0.000 1.101 21 L HN -0.224 nan 8.230 nan 0.000 0.479 22 M N 1.283 120.861 119.600 -0.036 0.000 2.333 22 M HA 0.091 4.580 4.480 0.015 0.000 0.257 22 M C 0.013 176.322 176.300 0.016 0.000 1.078 22 M CA 0.020 55.321 55.300 0.002 0.000 1.005 22 M CB 0.086 32.689 32.600 0.006 0.000 1.444 22 M HN 0.650 nan 8.290 nan 0.000 0.496 23 N N 0.718 119.424 118.700 0.011 0.000 2.362 23 N HA 0.205 4.955 4.740 0.015 0.000 0.298 23 N C 0.203 175.725 175.510 0.021 0.000 1.048 23 N CA -0.381 52.679 53.050 0.017 0.000 0.858 23 N CB 1.644 40.138 38.487 0.012 0.000 1.218 23 N HN 0.107 nan 8.380 nan 0.000 0.488 24 R N 1.660 122.171 120.500 0.020 0.000 2.091 24 R HA -0.160 4.189 4.340 0.015 0.000 0.238 24 R C 0.305 176.599 176.300 -0.010 0.000 1.136 24 R CA 1.750 57.855 56.100 0.008 0.000 0.959 24 R CB -0.117 30.183 30.300 -0.001 0.000 0.856 24 R HN 0.583 nan 8.270 nan 0.000 0.437 25 D N 0.800 121.198 120.400 -0.003 0.000 2.092 25 D HA -0.172 4.477 4.640 0.015 0.000 0.193 25 D C 1.511 177.815 176.300 0.006 0.000 0.994 25 D CA 1.554 55.554 54.000 -0.001 0.000 0.828 25 D CB -0.449 40.354 40.800 0.004 0.000 0.963 25 D HN 0.320 nan 8.370 nan 0.000 0.450 26 D N 0.470 120.876 120.400 0.011 0.000 2.117 26 D HA -0.075 4.574 4.640 0.015 0.000 0.197 26 D C 2.037 178.348 176.300 0.018 0.000 0.987 26 D CA 1.265 55.276 54.000 0.017 0.000 0.829 26 D CB -0.414 40.396 40.800 0.017 0.000 0.961 26 D HN 0.153 nan 8.370 nan 0.000 0.460 27 A N 0.785 123.617 122.820 0.021 0.000 1.877 27 A HA -0.129 4.200 4.320 0.015 0.000 0.216 27 A C 2.385 179.993 177.584 0.040 0.000 1.186 27 A CA 1.013 53.089 52.037 0.066 0.000 0.620 27 A CB -0.833 18.259 19.000 0.154 0.000 0.822 27 A HN 0.202 nan 8.150 nan 0.000 0.443 28 L N -1.316 119.879 121.223 -0.047 0.000 2.093 28 L HA -0.141 4.208 4.340 0.015 0.000 0.208 28 L C 2.788 179.673 176.870 0.025 0.000 1.085 28 L CA 1.560 56.375 54.840 -0.042 0.000 0.755 28 L CB -0.451 41.592 42.059 -0.027 0.000 0.904 28 L HN 0.469 nan 8.230 nan 0.000 0.435 29 R N 0.066 120.580 120.500 0.022 0.000 2.070 29 R HA -0.154 4.195 4.340 0.015 0.000 0.233 29 R C 2.229 178.516 176.300 -0.021 0.000 1.137 29 R CA 1.735 57.848 56.100 0.022 0.000 0.945 29 R CB -0.233 30.083 30.300 0.028 0.000 0.845 29 R HN 0.114 nan 8.270 nan 0.000 0.430 30 V N 0.473 120.382 119.914 -0.009 0.000 2.295 30 V HA -0.241 3.888 4.120 0.015 0.000 0.246 30 V C 2.256 178.309 176.094 -0.069 0.000 1.049 30 V CA 2.350 64.650 62.300 0.001 0.000 1.024 30 V CB -0.641 31.220 31.823 0.063 0.000 0.648 30 V HN 0.506 nan 8.190 nan 0.000 0.447 31 T N 0.436 114.912 114.554 -0.130 0.000 2.684 31 T HA -0.159 4.200 4.350 0.015 0.000 0.267 31 T C 1.935 176.265 174.700 -0.617 0.000 1.036 31 T CA 1.673 63.607 62.100 -0.276 0.000 1.148 31 T CB -0.791 67.982 68.868 -0.159 0.000 0.863 31 T HN 0.626 nan 8.240 nan 0.000 0.436 32 G N 1.301 109.550 108.800 -0.919 0.000 2.446 32 G HA2 -0.234 3.736 3.960 0.015 0.000 0.217 32 G HA3 -0.234 3.736 3.960 0.015 0.000 0.217 32 G C 1.415 176.199 174.900 -0.194 0.000 1.168 32 G CA 0.794 45.499 45.100 -0.658 0.000 0.771 32 G HN 0.538 nan 8.290 nan 0.000 0.551 33 E N -0.183 119.955 120.200 -0.104 0.000 2.265 33 E HA -0.075 4.284 4.350 0.015 0.000 0.196 33 E C 2.380 179.008 176.600 0.045 0.000 0.996 33 E CA 1.201 57.598 56.400 -0.005 0.000 0.832 33 E CB -0.011 29.700 29.700 0.017 0.000 0.756 33 E HN 0.541 nan 8.360 nan 0.000 0.491 34 V N -1.811 118.115 119.914 0.020 0.000 3.427 34 V HA 0.260 4.389 4.120 0.015 0.000 0.305 34 V C 1.657 177.804 176.094 0.089 0.000 1.412 34 V CA -0.156 62.227 62.300 0.139 0.000 1.086 34 V CB 0.493 32.382 31.823 0.110 0.000 0.964 34 V HN -0.053 nan 8.190 nan 0.000 0.439 35 R N 2.233 122.717 120.500 -0.026 0.000 2.152 35 R HA -0.113 4.236 4.340 0.015 0.000 0.232 35 R C 1.969 178.242 176.300 -0.045 0.000 1.117 35 R CA 2.037 58.121 56.100 -0.027 0.000 0.981 35 R CB -0.711 29.578 30.300 -0.018 0.000 0.870 35 R HN 0.762 nan 8.270 nan 0.000 0.451 36 E N -1.342 118.770 120.200 -0.146 0.000 2.338 36 E HA -0.188 4.171 4.350 0.015 0.000 0.197 36 E C 0.434 176.772 176.600 -0.436 0.000 1.007 36 E CA 0.948 57.145 56.400 -0.339 0.000 0.849 36 E CB 0.087 29.462 29.700 -0.542 0.000 0.774 36 E HN 0.502 nan 8.360 nan 0.000 0.506 37 Y N -0.816 119.487 120.300 0.006 0.000 2.526 37 Y HA 0.368 4.927 4.550 0.015 0.000 0.265 37 Y C 0.587 176.493 175.900 0.010 0.000 1.092 37 Y CA -0.109 57.995 58.100 0.007 0.000 1.277 37 Y CB 1.040 39.501 38.460 0.002 0.000 1.228 37 Y HN -0.131 nan 8.280 nan 0.000 0.507 38 I N 1.119 121.775 120.570 0.144 0.000 2.533 38 I HA 0.188 4.367 4.170 0.015 0.000 0.290 38 I C -0.491 175.662 176.117 0.060 0.000 1.056 38 I CA -0.504 60.852 61.300 0.094 0.000 1.057 38 I CB 2.074 40.124 38.000 0.083 0.000 1.240 38 I HN 0.023 nan 8.210 nan 0.000 0.423 39 D N 2.126 122.560 120.400 0.055 0.000 2.469 39 D HA 0.079 4.729 4.640 0.015 0.000 0.213 39 D C -0.114 176.213 176.300 0.045 0.000 1.135 39 D CA 0.066 54.097 54.000 0.052 0.000 0.834 39 D CB 0.701 41.528 40.800 0.046 0.000 1.009 39 D HN 0.294 nan 8.370 nan 0.000 0.507 40 T N 0.373 114.948 114.554 0.034 0.000 2.881 40 T HA 0.515 4.874 4.350 0.015 0.000 0.291 40 T C -0.808 173.877 174.700 -0.024 0.000 0.990 40 T CA -0.550 61.556 62.100 0.010 0.000 0.976 40 T CB 2.304 71.190 68.868 0.030 0.000 0.970 40 T HN -0.133 nan 8.240 nan 0.000 0.438 41 V N 3.464 123.332 119.914 -0.076 0.000 2.540 41 V HA 0.534 4.663 4.120 0.015 0.000 0.302 41 V C -0.084 175.883 176.094 -0.212 0.000 1.035 41 V CA -1.010 61.206 62.300 -0.141 0.000 0.873 41 V CB 2.074 33.776 31.823 -0.202 0.000 0.992 41 V HN 0.727 nan 8.190 nan 0.000 0.428 42 K N 4.748 125.031 120.400 -0.195 0.000 2.213 42 K HA 0.712 5.041 4.320 0.015 0.000 0.270 42 K C -0.984 175.476 176.600 -0.234 0.000 1.002 42 K CA -0.530 55.623 56.287 -0.223 0.000 0.868 42 K CB 1.165 33.555 32.500 -0.183 0.000 1.093 42 K HN 0.706 nan 8.250 nan 0.000 0.454 43 I N 0.519 120.927 120.570 -0.269 0.000 2.646 43 I HA 0.714 4.893 4.170 0.015 0.000 0.299 43 I C -0.108 175.937 176.117 -0.118 0.000 1.036 43 I CA -0.485 60.690 61.300 -0.208 0.000 1.074 43 I CB 2.164 40.005 38.000 -0.265 0.000 1.258 43 I HN 0.560 nan 8.210 nan 0.000 0.430 44 G N 2.509 111.302 108.800 -0.012 0.000 3.108 44 G HA2 0.375 4.344 3.960 0.015 0.000 0.268 44 G HA3 0.375 4.344 3.960 0.015 0.000 0.268 44 G C -0.238 174.745 174.900 0.138 0.000 1.361 44 G CA -0.622 44.519 45.100 0.068 0.000 1.047 44 G HN 0.729 nan 8.290 nan 0.000 0.540 45 Y N 0.371 120.728 120.300 0.095 0.000 2.224 45 Y HA -0.071 4.488 4.550 0.015 0.000 0.289 45 Y C 0.101 175.975 175.900 -0.043 0.000 1.146 45 Y CA 1.414 59.461 58.100 -0.088 0.000 1.182 45 Y CB -0.476 37.872 38.460 -0.188 0.000 0.983 45 Y HN 0.323 nan 8.280 nan 0.000 0.524 46 P HA -0.214 nan 4.420 nan 0.000 0.215 46 P C 1.584 178.923 177.300 0.066 0.000 1.153 46 P CA 1.238 64.382 63.100 0.073 0.000 0.853 46 P CB -0.016 31.711 31.700 0.046 0.000 0.788 47 L N 0.152 121.419 121.223 0.073 0.000 2.005 47 L HA -0.111 4.238 4.340 0.015 0.000 0.207 47 L C 2.215 179.150 176.870 0.108 0.000 1.072 47 L CA 1.767 56.657 54.840 0.083 0.000 0.744 47 L CB -1.375 40.739 42.059 0.091 0.000 0.895 47 L HN -0.107 nan 8.230 nan 0.000 0.433 48 V N -2.771 117.227 119.914 0.140 0.000 2.515 48 V HA -0.186 3.944 4.120 0.015 0.000 0.250 48 V C 2.342 178.493 176.094 0.096 0.000 1.058 48 V CA 1.677 64.065 62.300 0.148 0.000 1.064 48 V CB -0.966 30.987 31.823 0.216 0.000 0.675 48 V HN 0.442 nan 8.190 nan 0.000 0.461 49 L N 0.627 121.895 121.223 0.074 0.000 2.093 49 L HA -0.058 4.291 4.340 0.015 0.000 0.208 49 L C 2.792 179.671 176.870 0.014 0.000 1.085 49 L CA 1.684 56.532 54.840 0.013 0.000 0.755 49 L CB -0.629 41.408 42.059 -0.036 0.000 0.904 49 L HN 0.343 nan 8.230 nan 0.000 0.435 50 S N -0.786 114.931 115.700 0.029 0.000 2.395 50 S HA -0.061 4.418 4.470 0.015 0.000 0.225 50 S C 1.636 176.253 174.600 0.029 0.000 1.027 50 S CA 0.908 59.121 58.200 0.023 0.000 0.965 50 S CB 0.067 63.282 63.200 0.025 0.000 0.812 50 S HN 0.391 nan 8.310 nan 0.000 0.482 51 E N -0.007 120.221 120.200 0.046 0.000 2.490 51 E HA 0.335 4.694 4.350 0.015 0.000 0.209 51 E C 0.818 177.449 176.600 0.052 0.000 0.971 51 E CA 0.315 56.743 56.400 0.048 0.000 0.988 51 E CB 0.890 30.627 29.700 0.061 0.000 1.029 51 E HN 0.407 nan 8.360 nan 0.000 0.496 52 G N 1.713 110.549 108.800 0.060 0.000 2.675 52 G HA2 -0.194 3.775 3.960 0.015 0.000 0.686 52 G HA3 -0.194 3.775 3.960 0.015 0.000 0.686 52 G C 0.534 175.491 174.900 0.095 0.000 1.215 52 G CA -0.210 44.927 45.100 0.062 0.000 0.777 52 G HN -0.081 nan 8.290 nan 0.000 0.638 53 M N 0.462 120.120 119.600 0.098 0.000 2.446 53 M HA -0.032 4.457 4.480 0.015 0.000 0.263 53 M C 1.819 178.191 176.300 0.119 0.000 1.066 53 M CA 1.475 56.853 55.300 0.130 0.000 1.087 53 M CB -0.843 31.833 32.600 0.127 0.000 1.406 53 M HN 0.615 nan 8.290 nan 0.000 0.459 54 D N 0.557 121.011 120.400 0.090 0.000 2.311 54 D HA -0.107 4.542 4.640 0.015 0.000 0.212 54 D C 1.855 178.213 176.300 0.097 0.000 0.972 54 D CA 0.641 54.688 54.000 0.077 0.000 0.887 54 D CB -0.252 40.578 40.800 0.049 0.000 0.915 54 D HN 0.400 nan 8.370 nan 0.000 0.497 55 I N 0.282 120.930 120.570 0.130 0.000 2.493 55 I HA -0.208 3.971 4.170 0.015 0.000 0.254 55 I C 1.886 178.199 176.117 0.327 0.000 1.160 55 I CA 0.603 62.011 61.300 0.179 0.000 1.445 55 I CB 0.143 38.273 38.000 0.216 0.000 1.086 55 I HN -0.059 nan 8.210 nan 0.000 0.433 56 I N 0.805 121.535 120.570 0.266 0.000 2.179 56 I HA -0.295 3.885 4.170 0.015 0.000 0.242 56 I C 2.706 178.956 176.117 0.221 0.000 1.088 56 I CA 1.393 62.842 61.300 0.249 0.000 1.357 56 I CB -0.570 37.508 38.000 0.130 0.000 1.051 56 I HN 0.245 nan 8.210 nan 0.000 0.409 57 A N 0.075 122.979 122.820 0.141 0.000 1.972 57 A HA -0.261 4.068 4.320 0.015 0.000 0.219 57 A C 2.282 179.906 177.584 0.066 0.000 1.169 57 A CA 1.919 54.010 52.037 0.090 0.000 0.635 57 A CB -0.581 18.453 19.000 0.056 0.000 0.810 57 A HN 0.521 nan 8.150 nan 0.000 0.446 58 E N -1.161 119.076 120.200 0.061 0.000 2.072 58 E HA -0.140 4.220 4.350 0.015 0.000 0.190 58 E C 1.600 178.148 176.600 -0.086 0.000 0.982 58 E CA 0.958 57.324 56.400 -0.057 0.000 0.803 58 E CB -0.240 29.394 29.700 -0.110 0.000 0.755 58 E HN 0.606 nan 8.360 nan 0.000 0.453 59 F N 0.997 120.976 119.950 0.049 0.000 2.126 59 F HA -0.167 4.369 4.527 0.016 0.000 0.299 59 F C 2.564 178.435 175.800 0.119 0.000 1.096 59 F CA 1.532 59.643 58.000 0.185 0.000 1.255 59 F CB -0.049 39.062 39.000 0.185 0.000 0.997 59 F HN -0.041 nan 8.300 nan 0.000 0.479 60 R N 0.042 120.689 120.500 0.246 0.000 2.073 60 R HA -0.076 4.274 4.340 0.015 0.000 0.229 60 R C 2.041 178.364 176.300 0.038 0.000 1.120 60 R CA 1.163 57.347 56.100 0.139 0.000 0.967 60 R CB -0.342 30.021 30.300 0.105 0.000 0.862 60 R HN 0.238 nan 8.270 nan 0.000 0.436 61 K N 0.285 120.671 120.400 -0.023 0.000 2.155 61 K HA -0.034 4.295 4.320 0.015 0.000 0.203 61 K C 2.165 178.663 176.600 -0.171 0.000 1.052 61 K CA 0.955 57.197 56.287 -0.076 0.000 0.948 61 K CB 0.093 32.551 32.500 -0.071 0.000 0.728 61 K HN 0.108 nan 8.250 nan 0.000 0.448 62 R N -0.675 119.615 120.500 -0.350 0.000 2.100 62 R HA 0.049 4.398 4.340 0.015 0.000 0.220 62 R C 1.331 177.249 176.300 -0.637 0.000 1.091 62 R CA 1.076 56.770 56.100 -0.677 0.000 0.986 62 R CB 0.171 29.710 30.300 -1.268 0.000 0.888 62 R HN 0.187 nan 8.270 nan 0.000 0.444 63 F N -1.482 118.488 119.950 0.033 0.000 2.784 63 F HA 0.327 4.863 4.527 0.015 0.000 0.323 63 F C 1.194 177.023 175.800 0.049 0.000 1.085 63 F CA 0.003 58.031 58.000 0.047 0.000 1.196 63 F CB 0.930 39.980 39.000 0.083 0.000 1.053 63 F HN 0.076 nan 8.300 nan 0.000 0.578 64 G N 2.008 110.908 108.800 0.166 0.000 2.283 64 G HA2 -0.336 3.633 3.960 0.015 0.000 0.280 64 G HA3 -0.336 3.633 3.960 0.015 0.000 0.280 64 G C 0.229 175.206 174.900 0.129 0.000 1.029 64 G CA 0.178 45.347 45.100 0.115 0.000 0.840 64 G HN 0.555 nan 8.290 nan 0.000 0.505 65 C N -1.331 118.078 119.300 0.183 0.000 2.398 65 C HA 0.856 5.325 4.460 0.015 0.000 0.364 65 C C 1.102 176.142 174.990 0.083 0.000 1.219 65 C CA -1.745 57.352 59.018 0.132 0.000 2.312 65 C CB 1.176 29.010 27.740 0.157 0.000 2.428 65 C HN 0.759 nan 8.230 nan 0.000 0.564 66 R N 1.663 122.188 120.500 0.042 0.000 2.543 66 R HA 0.448 4.798 4.340 0.015 0.000 0.277 66 R C -0.774 175.512 176.300 -0.023 0.000 1.074 66 R CA -0.189 55.918 56.100 0.012 0.000 1.076 66 R CB 0.275 30.578 30.300 0.006 0.000 0.993 66 R HN 0.772 nan 8.270 nan 0.000 0.459 67 I N 6.440 126.983 120.570 -0.044 0.000 2.406 67 I HA 0.301 4.480 4.170 0.015 0.000 0.290 67 I C -0.031 176.005 176.117 -0.134 0.000 0.999 67 I CA -0.787 60.443 61.300 -0.118 0.000 1.124 67 I CB 1.675 39.605 38.000 -0.115 0.000 1.289 67 I HN 0.624 nan 8.210 nan 0.000 0.441 68 I N 5.270 125.717 120.570 -0.206 0.000 2.339 68 I HA 0.397 4.576 4.170 0.015 0.000 0.290 68 I C 0.532 176.431 176.117 -0.363 0.000 0.994 68 I CA -0.629 60.513 61.300 -0.264 0.000 1.191 68 I CB 1.767 39.559 38.000 -0.347 0.000 1.343 68 I HN 0.609 nan 8.210 nan 0.000 0.458 69 A N 4.638 127.175 122.820 -0.472 0.000 2.343 69 A HA 0.176 4.505 4.320 0.015 0.000 0.305 69 A C -0.031 177.090 177.584 -0.771 0.000 1.308 69 A CA -0.327 51.182 52.037 -0.880 0.000 0.949 69 A CB -0.059 18.086 19.000 -1.426 0.000 1.148 69 A HN 0.676 nan 8.150 nan 0.000 0.545 70 D N 3.045 123.148 120.400 -0.494 0.000 2.558 70 D HA 0.186 4.835 4.640 0.015 0.000 0.221 70 D C 0.062 176.317 176.300 -0.075 0.000 1.143 70 D CA 0.038 53.888 54.000 -0.251 0.000 1.010 70 D CB -0.597 40.105 40.800 -0.164 0.000 1.068 70 D HN 0.570 nan 8.370 nan 0.000 0.511 71 F N 1.078 120.813 119.950 -0.358 0.000 2.695 71 F HA 0.134 4.670 4.527 0.015 0.000 0.303 71 F C 1.160 176.899 175.800 -0.102 0.000 1.091 71 F CA -0.730 56.974 58.000 -0.494 0.000 1.300 71 F CB 0.322 39.002 39.000 -0.535 0.000 1.071 71 F HN -0.013 nan 8.300 nan 0.000 0.578 72 K N 1.670 122.107 120.400 0.062 0.000 3.311 72 K HA -0.185 4.144 4.320 0.015 0.000 0.270 72 K C -0.355 176.359 176.600 0.189 0.000 0.927 72 K CA -0.218 56.069 56.287 -0.001 0.000 0.706 72 K CB -1.573 30.897 32.500 -0.049 0.000 1.418 72 K HN 0.024 nan 8.250 nan 0.000 0.459 73 V N 0.428 120.443 119.914 0.168 0.000 2.557 73 V HA 0.089 4.218 4.120 0.015 0.000 0.301 73 V C 1.117 177.339 176.094 0.214 0.000 1.026 73 V CA 1.216 63.631 62.300 0.192 0.000 1.137 73 V CB 1.099 33.003 31.823 0.135 0.000 0.917 73 V HN 0.567 nan 8.190 nan 0.000 0.484 74 A N 3.663 126.597 122.820 0.189 0.000 3.165 74 A HA 0.402 4.732 4.320 0.015 0.000 0.212 74 A C -0.198 177.445 177.584 0.097 0.000 0.935 74 A CA -0.414 51.725 52.037 0.169 0.000 1.100 74 A CB 0.020 19.129 19.000 0.180 0.000 1.260 74 A HN 0.729 nan 8.150 nan 0.000 0.532 75 D N 0.028 120.478 120.400 0.084 0.000 2.650 75 D HA 0.536 5.185 4.640 0.015 0.000 0.255 75 D C 0.478 176.806 176.300 0.047 0.000 1.135 75 D CA -0.343 53.688 54.000 0.053 0.000 1.099 75 D CB 1.551 42.377 40.800 0.042 0.000 1.273 75 D HN 0.463 nan 8.370 nan 0.000 0.628 76 I N -1.885 118.704 120.570 0.032 0.000 3.004 76 I HA 0.226 4.406 4.170 0.015 0.000 0.287 76 I C -1.804 174.331 176.117 0.030 0.000 1.144 76 I CA -1.399 59.917 61.300 0.027 0.000 1.353 76 I CB 0.358 38.368 38.000 0.018 0.000 1.417 76 I HN 0.105 nan 8.210 nan 0.000 0.602 77 P HA -0.228 nan 4.420 nan 0.000 0.215 77 P C 1.428 178.745 177.300 0.029 0.000 1.157 77 P CA 1.743 64.861 63.100 0.030 0.000 0.874 77 P CB 0.057 31.772 31.700 0.025 0.000 0.790 78 E N -1.174 119.040 120.200 0.023 0.000 2.077 78 E HA -0.151 4.208 4.350 0.015 0.000 0.193 78 E C 1.557 178.170 176.600 0.022 0.000 0.989 78 E CA 1.679 58.092 56.400 0.021 0.000 0.800 78 E CB -0.422 29.288 29.700 0.016 0.000 0.746 78 E HN 0.125 nan 8.360 nan 0.000 0.452 79 T N 0.856 115.422 114.554 0.021 0.000 2.857 79 T HA -0.081 4.279 4.350 0.015 0.000 0.266 79 T C 1.540 176.258 174.700 0.029 0.000 1.048 79 T CA 1.085 63.198 62.100 0.021 0.000 1.139 79 T CB -0.289 68.588 68.868 0.017 0.000 0.874 79 T HN 0.169 nan 8.240 nan 0.000 0.455 80 N N 1.342 120.064 118.700 0.036 0.000 2.104 80 N HA -0.091 4.659 4.740 0.015 0.000 0.190 80 N C 1.869 177.398 175.510 0.031 0.000 1.024 80 N CA 1.128 54.204 53.050 0.043 0.000 0.853 80 N CB -0.289 38.229 38.487 0.051 0.000 1.008 80 N HN 0.563 nan 8.380 nan 0.000 0.424 81 E N 0.631 120.852 120.200 0.034 0.000 2.058 81 E HA -0.173 4.186 4.350 0.015 0.000 0.194 81 E C 1.776 178.392 176.600 0.027 0.000 0.997 81 E CA 1.213 57.635 56.400 0.037 0.000 0.801 81 E CB -0.055 29.668 29.700 0.039 0.000 0.746 81 E HN 0.397 nan 8.360 nan 0.000 0.450 82 K N 0.375 120.789 120.400 0.023 0.000 2.097 82 K HA -0.088 4.241 4.320 0.015 0.000 0.205 82 K C 2.179 178.786 176.600 0.013 0.000 1.050 82 K CA 0.927 57.226 56.287 0.020 0.000 0.938 82 K CB -0.082 32.429 32.500 0.018 0.000 0.718 82 K HN 0.125 nan 8.250 nan 0.000 0.442 83 I N 0.796 121.375 120.570 0.015 0.000 2.179 83 I HA -0.357 3.822 4.170 0.015 0.000 0.242 83 I C 2.391 178.483 176.117 -0.041 0.000 1.088 83 I CA 0.996 62.312 61.300 0.028 0.000 1.357 83 I CB -0.389 37.653 38.000 0.070 0.000 1.051 83 I HN 0.253 nan 8.210 nan 0.000 0.409 84 C N 0.201 119.433 119.300 -0.114 0.000 2.429 84 C HA -0.161 4.308 4.460 0.015 0.000 0.277 84 C C 2.967 177.729 174.990 -0.380 0.000 1.262 84 C CA 0.838 59.624 59.018 -0.386 0.000 1.733 84 C CB -1.185 26.405 27.740 -0.250 0.000 2.010 84 C HN 0.444 nan 8.230 nan 0.000 0.483 85 R N 0.950 121.408 120.500 -0.070 0.000 2.081 85 R HA -0.131 4.218 4.340 0.015 0.000 0.235 85 R C 2.253 178.576 176.300 0.038 0.000 1.131 85 R CA 1.753 57.885 56.100 0.053 0.000 0.960 85 R CB -0.399 29.944 30.300 0.071 0.000 0.856 85 R HN 0.501 nan 8.270 nan 0.000 0.436 86 A N -0.375 122.453 122.820 0.012 0.000 1.933 86 A HA -0.123 4.206 4.320 0.015 0.000 0.218 86 A C 2.127 179.739 177.584 0.047 0.000 1.175 86 A CA 1.963 54.024 52.037 0.041 0.000 0.628 86 A CB -0.698 18.329 19.000 0.045 0.000 0.814 86 A HN 0.428 nan 8.150 nan 0.000 0.444 87 T N -0.475 114.066 114.554 -0.023 0.000 2.812 87 T HA -0.042 4.317 4.350 0.015 0.000 0.264 87 T C 1.486 176.184 174.700 -0.004 0.000 1.042 87 T CA 1.409 63.491 62.100 -0.030 0.000 1.140 87 T CB -0.375 68.397 68.868 -0.159 0.000 0.870 87 T HN 0.392 nan 8.240 nan 0.000 0.445 88 F N 1.700 121.670 119.950 0.033 0.000 2.186 88 F HA 0.133 4.670 4.527 0.016 0.000 0.299 88 F C 2.254 178.067 175.800 0.022 0.000 1.090 88 F CA 0.280 58.288 58.000 0.013 0.000 1.307 88 F CB -0.661 38.346 39.000 0.010 0.000 1.019 88 F HN 0.079 nan 8.300 nan 0.000 0.489 89 K N 0.058 120.578 120.400 0.201 0.000 2.103 89 K HA -0.101 4.228 4.320 0.015 0.000 0.207 89 K C 2.134 178.797 176.600 0.105 0.000 1.048 89 K CA 1.189 57.553 56.287 0.127 0.000 0.930 89 K CB -0.414 32.143 32.500 0.095 0.000 0.716 89 K HN 0.203 nan 8.250 nan 0.000 0.444 90 A N 0.018 122.902 122.820 0.108 0.000 2.209 90 A HA 0.079 4.408 4.320 0.015 0.000 0.212 90 A C 1.465 179.106 177.584 0.096 0.000 1.158 90 A CA 1.279 53.374 52.037 0.097 0.000 0.742 90 A CB -0.240 18.824 19.000 0.107 0.000 0.790 90 A HN 0.466 nan 8.150 nan 0.000 0.472 91 G N -2.599 106.267 108.800 0.110 0.000 2.192 91 G HA2 0.181 4.151 3.960 0.015 0.000 0.193 91 G HA3 0.181 4.151 3.960 0.015 0.000 0.193 91 G C 0.405 175.363 174.900 0.096 0.000 0.999 91 G CA 0.049 45.205 45.100 0.094 0.000 0.659 91 G HN 1.504 nan 8.290 nan 0.000 0.503 92 A N 0.579 123.471 122.820 0.119 0.000 2.511 92 A HA 0.486 4.815 4.320 0.015 0.000 0.242 92 A C 1.190 178.868 177.584 0.156 0.000 1.069 92 A CA 0.988 53.081 52.037 0.093 0.000 0.763 92 A CB 0.238 19.247 19.000 0.015 0.000 1.001 92 A HN 0.255 nan 8.150 nan 0.000 0.498 93 D N 0.765 121.202 120.400 0.062 0.000 2.249 93 D HA 0.241 4.890 4.640 0.015 0.000 0.205 93 D C 0.711 177.046 176.300 0.059 0.000 0.962 93 D CA 1.729 55.741 54.000 0.020 0.000 0.860 93 D CB 0.259 41.060 40.800 0.001 0.000 0.955 93 D HN 0.712 nan 8.370 nan 0.000 0.505 94 A N 0.158 123.069 122.820 0.152 0.000 2.609 94 A HA 0.673 5.002 4.320 0.015 0.000 0.291 94 A C -1.564 176.122 177.584 0.170 0.000 1.096 94 A CA -0.586 51.604 52.037 0.255 0.000 0.684 94 A CB 1.931 21.119 19.000 0.313 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.662 121.356 120.570 0.206 0.000 2.686 95 I HA 0.588 4.768 4.170 0.015 0.000 0.295 95 I C -1.506 174.629 176.117 0.031 0.000 1.114 95 I CA -1.059 60.213 61.300 -0.046 0.000 1.038 95 I CB 1.672 39.569 38.000 -0.172 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.503 128.022 120.570 -0.085 0.000 2.331 96 I HA 0.408 4.587 4.170 0.015 0.000 0.292 96 I C -0.514 175.595 176.117 -0.014 0.000 0.998 96 I CA -0.691 60.595 61.300 -0.023 0.000 1.267 96 I CB 1.604 39.536 38.000 -0.112 0.000 1.386 96 I HN 0.322 nan 8.210 nan 0.000 0.476 97 V N 3.278 123.206 119.914 0.024 0.000 2.735 97 V HA 0.510 4.639 4.120 0.015 0.000 0.310 97 V C -0.226 175.897 176.094 0.049 0.000 1.061 97 V CA -0.744 61.584 62.300 0.046 0.000 0.913 97 V CB 1.693 33.563 31.823 0.078 0.000 1.005 97 V HN 0.561 nan 8.190 nan 0.000 0.428 98 H N 2.775 121.910 119.070 0.108 0.000 2.707 98 H HA 0.371 4.938 4.556 0.018 0.000 0.359 98 H C 1.168 176.574 175.328 0.131 0.000 1.113 98 H CA 1.030 57.156 56.048 0.129 0.000 1.422 98 H CB 2.048 31.892 29.762 0.137 0.000 1.443 98 H HN 1.032 nan 8.280 nan 0.000 0.591 99 G N 2.119 111.114 108.800 0.326 0.000 2.796 99 G HA2 -0.153 3.816 3.960 0.015 0.000 0.210 99 G HA3 -0.153 3.816 3.960 0.015 0.000 0.210 99 G C 1.408 176.432 174.900 0.207 0.000 1.146 99 G CA -0.230 45.003 45.100 0.222 0.000 0.779 99 G HN 0.535 nan 8.290 nan 0.000 0.535 100 F N 2.365 122.378 119.950 0.104 0.000 2.202 100 F HA 0.021 4.556 4.527 0.014 0.000 0.301 100 F C -0.060 175.744 175.800 0.007 0.000 1.082 100 F CA 0.998 59.016 58.000 0.030 0.000 1.313 100 F CB -0.347 38.630 39.000 -0.038 0.000 1.024 100 F HN 0.120 nan 8.300 nan 0.000 0.495 101 P HA 0.187 nan 4.420 nan 0.000 0.242 101 P C 0.080 177.389 177.300 0.016 0.000 1.197 101 P CA 1.131 64.278 63.100 0.078 0.000 0.765 101 P CB -0.149 31.610 31.700 0.098 0.000 0.936 102 G N -0.931 107.872 108.800 0.004 0.000 2.592 102 G HA2 0.032 4.001 3.960 0.015 0.000 0.684 102 G HA3 0.032 4.001 3.960 0.015 0.000 0.684 102 G C 0.764 175.673 174.900 0.015 0.000 1.291 102 G CA -0.436 44.655 45.100 -0.016 0.000 0.891 102 G HN 0.118 nan 8.290 nan 0.000 0.544 103 A N -0.490 122.334 122.820 0.007 0.000 1.898 103 A HA 0.109 4.439 4.320 0.015 0.000 0.216 103 A C 2.153 179.751 177.584 0.022 0.000 1.181 103 A CA 2.568 54.616 52.037 0.018 0.000 0.620 103 A CB -0.593 18.414 19.000 0.012 0.000 0.819 103 A HN 1.425 nan 8.150 nan 0.000 0.442 104 D N -0.155 120.256 120.400 0.017 0.000 2.144 104 D HA -0.094 4.555 4.640 0.015 0.000 0.199 104 D C 1.803 178.121 176.300 0.029 0.000 0.984 104 D CA 1.651 55.663 54.000 0.020 0.000 0.834 104 D CB -0.905 39.904 40.800 0.014 0.000 0.955 104 D HN 0.285 nan 8.370 nan 0.000 0.465 105 S N -0.310 115.411 115.700 0.034 0.000 2.383 105 S HA -0.064 4.415 4.470 0.015 0.000 0.227 105 S C 2.202 176.835 174.600 0.055 0.000 1.026 105 S CA 0.836 59.064 58.200 0.047 0.000 0.981 105 S CB -0.188 63.046 63.200 0.056 0.000 0.818 105 S HN 0.207 nan 8.310 nan 0.000 0.472 106 V N 1.571 121.518 119.914 0.054 0.000 2.379 106 V HA -0.085 4.045 4.120 0.015 0.000 0.245 106 V C 2.428 178.548 176.094 0.043 0.000 1.044 106 V CA 1.557 63.889 62.300 0.053 0.000 1.036 106 V CB -0.561 31.292 31.823 0.050 0.000 0.664 106 V HN 0.360 nan 8.190 nan 0.000 0.453 107 R N 0.263 120.785 120.500 0.036 0.000 2.096 107 R HA -0.168 4.181 4.340 0.015 0.000 0.235 107 R C 2.298 178.621 176.300 0.039 0.000 1.127 107 R CA 1.518 57.637 56.100 0.031 0.000 0.968 107 R CB -0.409 29.906 30.300 0.025 0.000 0.861 107 R HN 0.505 nan 8.270 nan 0.000 0.440 108 A N 0.265 123.110 122.820 0.042 0.000 1.908 108 A HA -0.208 4.122 4.320 0.015 0.000 0.218 108 A C 2.422 180.043 177.584 0.062 0.000 1.181 108 A CA 1.699 53.764 52.037 0.046 0.000 0.627 108 A CB -0.841 18.185 19.000 0.043 0.000 0.818 108 A HN 0.586 nan 8.150 nan 0.000 0.445 109 C N -0.844 118.497 119.300 0.067 0.000 2.446 109 C HA -0.005 4.465 4.460 0.015 0.000 0.277 109 C C 2.594 177.656 174.990 0.120 0.000 1.275 109 C CA 0.853 59.927 59.018 0.093 0.000 1.727 109 C CB -1.547 26.242 27.740 0.083 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.413 122.682 121.223 0.076 0.000 2.083 110 L HA -0.159 4.190 4.340 0.015 0.000 0.209 110 L C 2.351 179.253 176.870 0.053 0.000 1.083 110 L CA 1.301 56.173 54.840 0.053 0.000 0.752 110 L CB -0.755 41.316 42.059 0.021 0.000 0.899 110 L HN 0.424 nan 8.230 nan 0.000 0.433 111 N N -0.182 118.552 118.700 0.056 0.000 2.084 111 N HA -0.143 4.606 4.740 0.015 0.000 0.190 111 N C 1.889 177.440 175.510 0.067 0.000 1.030 111 N CA 1.308 54.387 53.050 0.048 0.000 0.849 111 N CB -0.528 37.985 38.487 0.043 0.000 1.012 111 N HN 0.116 nan 8.380 nan 0.000 0.423 112 V N 1.546 121.528 119.914 0.115 0.000 2.358 112 V HA -0.145 3.984 4.120 0.015 0.000 0.246 112 V C 2.428 178.626 176.094 0.173 0.000 1.047 112 V CA 1.656 64.057 62.300 0.169 0.000 1.035 112 V CB -1.029 30.934 31.823 0.233 0.000 0.658 112 V HN 0.283 nan 8.190 nan 0.000 0.452 113 A N 0.143 123.076 122.820 0.187 0.000 1.908 113 A HA -0.286 4.043 4.320 0.015 0.000 0.218 113 A C 2.202 179.720 177.584 -0.111 0.000 1.181 113 A CA 2.214 54.218 52.037 -0.056 0.000 0.627 113 A CB -0.504 18.499 19.000 0.005 0.000 0.818 113 A HN 0.579 nan 8.150 nan 0.000 0.445 114 E N 0.307 120.485 120.200 -0.036 0.000 2.051 114 E HA -0.188 4.171 4.350 0.015 0.000 0.192 114 E C 1.865 178.440 176.600 -0.042 0.000 0.991 114 E CA 1.825 58.199 56.400 -0.043 0.000 0.799 114 E CB -0.329 29.361 29.700 -0.018 0.000 0.748 114 E HN 0.705 nan 8.360 nan 0.000 0.449 115 E N -0.629 119.563 120.200 -0.014 0.000 2.085 115 E HA -0.171 4.188 4.350 0.015 0.000 0.194 115 E C 1.766 178.350 176.600 -0.028 0.000 0.994 115 E CA 1.472 57.869 56.400 -0.006 0.000 0.801 115 E CB -0.111 29.605 29.700 0.025 0.000 0.743 115 E HN 0.397 nan 8.360 nan 0.000 0.453 116 M N -1.099 118.463 119.600 -0.063 0.000 2.371 116 M HA 0.192 4.681 4.480 0.015 0.000 0.246 116 M C 0.770 176.967 176.300 -0.173 0.000 1.103 116 M CA 0.313 55.554 55.300 -0.098 0.000 1.010 116 M CB 1.270 33.823 32.600 -0.079 0.000 1.457 116 M HN 0.199 nan 8.290 nan 0.000 0.486 117 G N 2.261 110.956 108.800 -0.176 0.000 2.225 117 G HA2 -0.205 3.764 3.960 0.015 0.000 0.264 117 G HA3 -0.205 3.764 3.960 0.015 0.000 0.264 117 G C -0.101 174.644 174.900 -0.258 0.000 1.060 117 G CA 0.003 44.998 45.100 -0.175 0.000 0.833 117 G HN 0.341 nan 8.290 nan 0.000 0.498 118 R N -0.710 119.540 120.500 -0.416 0.000 3.029 118 R HA 0.778 5.127 4.340 0.015 0.000 0.239 118 R C -0.226 175.857 176.300 -0.362 0.000 1.351 118 R CA -0.811 54.956 56.100 -0.555 0.000 1.052 118 R CB 0.681 30.161 30.300 -1.366 0.000 1.354 118 R HN 0.279 nan 8.270 nan 0.000 0.499 119 E N 0.598 120.664 120.200 -0.222 0.000 2.256 119 E HA 0.420 4.779 4.350 0.015 0.000 0.267 119 E C -0.871 175.804 176.600 0.125 0.000 0.892 119 E CA -0.925 55.442 56.400 -0.055 0.000 0.775 119 E CB 2.750 32.430 29.700 -0.033 0.000 1.207 119 E HN 0.111 nan 8.360 nan 0.000 0.420 120 V N 2.947 122.892 119.914 0.053 0.000 2.459 120 V HA 0.371 4.500 4.120 0.015 0.000 0.295 120 V C -0.732 175.351 176.094 -0.018 0.000 1.029 120 V CA -0.629 61.737 62.300 0.110 0.000 0.874 120 V CB 0.663 32.525 31.823 0.065 0.000 0.985 120 V HN 0.469 nan 8.190 nan 0.000 0.438 121 F N 4.700 124.627 119.950 -0.038 0.000 2.415 121 F HA 0.531 5.067 4.527 0.015 0.000 0.348 121 F C -0.045 175.698 175.800 -0.094 0.000 1.119 121 F CA -0.704 57.251 58.000 -0.074 0.000 1.069 121 F CB 1.618 40.605 39.000 -0.021 0.000 1.124 121 F HN 0.289 nan 8.300 nan 0.000 0.472 122 L N 5.489 126.679 121.223 -0.055 0.000 2.281 122 L HA 0.421 4.770 4.340 0.015 0.000 0.285 122 L C -0.823 176.119 176.870 0.121 0.000 1.074 122 L CA -0.557 54.282 54.840 -0.001 0.000 0.817 122 L CB 0.621 42.621 42.059 -0.098 0.000 1.168 122 L HN 0.521 nan 8.230 nan 0.000 0.434 123 L N 5.062 126.348 121.223 0.105 0.000 2.325 123 L HA 0.295 4.645 4.340 0.015 0.000 0.284 123 L C 1.251 178.223 176.870 0.170 0.000 1.089 123 L CA 0.787 55.688 54.840 0.101 0.000 0.836 123 L CB 0.753 42.783 42.059 -0.048 0.000 1.184 123 L HN 0.907 nan 8.230 nan 0.000 0.444 124 T N 0.829 115.497 114.554 0.190 0.000 3.051 124 T HA 0.224 4.583 4.350 0.015 0.000 0.255 124 T C 0.575 175.378 174.700 0.172 0.000 1.085 124 T CA 0.306 62.521 62.100 0.193 0.000 1.109 124 T CB 0.096 69.070 68.868 0.176 0.000 0.921 124 T HN 0.615 nan 8.240 nan 0.000 0.488 125 E N -0.653 119.639 120.200 0.152 0.000 2.401 125 E HA 0.567 4.926 4.350 0.015 0.000 0.280 125 E C -1.856 174.824 176.600 0.134 0.000 1.039 125 E CA -0.809 55.671 56.400 0.135 0.000 0.814 125 E CB 1.875 31.627 29.700 0.086 0.000 1.275 125 E HN 0.238 nan 8.360 nan 0.000 0.448 126 M N 0.887 120.571 119.600 0.141 0.000 2.690 126 M HA 0.347 4.837 4.480 0.015 0.000 0.302 126 M C 0.140 176.501 176.300 0.103 0.000 1.234 126 M CA -0.680 54.727 55.300 0.179 0.000 0.853 126 M CB 2.205 35.015 32.600 0.351 0.000 1.748 126 M HN 0.547 nan 8.290 nan 0.000 0.469 127 S N -1.843 113.940 115.700 0.138 0.000 2.701 127 S HA 0.160 4.639 4.470 0.015 0.000 0.242 127 S C 0.172 174.797 174.600 0.041 0.000 1.025 127 S CA -0.679 57.548 58.200 0.046 0.000 1.016 127 S CB -0.416 62.812 63.200 0.046 0.000 0.977 127 S HN 0.787 nan 8.310 nan 0.000 0.546 128 H N 0.853 119.935 119.070 0.021 0.000 2.679 128 H HA 0.397 4.961 4.556 0.013 0.000 0.369 128 H C -2.258 173.074 175.328 0.006 0.000 1.178 128 H CA -1.339 54.718 56.048 0.015 0.000 1.419 128 H CB -0.325 29.450 29.762 0.022 0.000 1.458 128 H HN -0.082 nan 8.280 nan 0.000 0.605 129 P HA -0.112 nan 4.420 nan 0.000 0.216 129 P C 1.757 178.948 177.300 -0.181 0.000 1.153 129 P CA 2.285 65.331 63.100 -0.091 0.000 0.858 129 P CB -0.426 31.267 31.700 -0.013 0.000 0.789 130 G N -0.217 108.489 108.800 -0.156 0.000 2.498 130 G HA2 -0.197 3.772 3.960 0.015 0.000 0.219 130 G HA3 -0.197 3.772 3.960 0.015 0.000 0.219 130 G C 1.547 176.280 174.900 -0.279 0.000 1.119 130 G CA 0.688 45.707 45.100 -0.135 0.000 0.766 130 G HN 0.349 nan 8.290 nan 0.000 0.552 131 A N 0.566 123.022 122.820 -0.607 0.000 2.070 131 A HA -0.032 4.297 4.320 0.015 0.000 0.220 131 A C 2.130 179.594 177.584 -0.200 0.000 1.159 131 A CA 1.797 53.589 52.037 -0.408 0.000 0.656 131 A CB -0.238 18.491 19.000 -0.452 0.000 0.800 131 A HN 0.378 nan 8.150 nan 0.000 0.453 132 E N 0.223 120.303 120.200 -0.200 0.000 2.153 132 E HA -0.182 4.177 4.350 0.015 0.000 0.194 132 E C 1.845 178.323 176.600 -0.204 0.000 0.988 132 E CA 1.304 57.611 56.400 -0.155 0.000 0.811 132 E CB -0.286 29.332 29.700 -0.137 0.000 0.746 132 E HN 0.730 nan 8.360 nan 0.000 0.466 133 M N -1.253 118.163 119.600 -0.307 0.000 2.086 133 M HA -0.120 4.369 4.480 0.015 0.000 0.261 133 M C 1.402 177.211 176.300 -0.819 0.000 1.067 133 M CA 1.786 56.705 55.300 -0.636 0.000 1.116 133 M CB -0.142 31.966 32.600 -0.820 0.000 1.348 133 M HN 0.083 nan 8.290 nan 0.000 0.407 134 F N -2.281 117.649 119.950 -0.033 0.000 2.671 134 F HA 0.250 4.777 4.527 0.001 0.000 0.303 134 F C 1.807 177.658 175.800 0.086 0.000 0.935 134 F CA -0.350 57.666 58.000 0.027 0.000 1.136 134 F CB 0.070 39.014 39.000 -0.093 0.000 0.929 134 F HN -0.137 nan 8.300 nan 0.000 0.659 135 I N 0.675 121.335 120.570 0.151 0.000 2.202 135 I HA -0.262 3.918 4.170 0.015 0.000 0.242 135 I C 2.602 178.805 176.117 0.143 0.000 1.091 135 I CA 1.499 62.893 61.300 0.156 0.000 1.368 135 I CB -0.323 37.730 38.000 0.088 0.000 1.058 135 I HN 0.237 nan 8.210 nan 0.000 0.410 136 Q N 0.997 120.832 119.800 0.060 0.000 2.112 136 Q HA -0.213 4.136 4.340 0.015 0.000 0.206 136 Q C 2.121 178.158 176.000 0.062 0.000 0.987 136 Q CA 2.076 57.902 55.803 0.037 0.000 0.858 136 Q CB -0.331 28.398 28.738 -0.014 0.000 0.905 136 Q HN 0.560 nan 8.270 nan 0.000 0.420 137 G N -0.618 108.231 108.800 0.081 0.000 2.534 137 G HA2 -0.035 3.935 3.960 0.015 0.000 0.217 137 G HA3 -0.035 3.935 3.960 0.015 0.000 0.217 137 G C 1.159 176.124 174.900 0.109 0.000 1.128 137 G CA 0.594 45.744 45.100 0.083 0.000 0.784 137 G HN 0.457 nan 8.290 nan 0.000 0.542 138 A N 0.255 123.177 122.820 0.169 0.000 2.220 138 A HA 0.673 5.003 4.320 0.015 0.000 0.211 138 A C 2.510 180.171 177.584 0.129 0.000 1.176 138 A CA 1.228 53.361 52.037 0.161 0.000 0.834 138 A CB -0.156 19.014 19.000 0.283 0.000 0.868 138 A HN 0.453 nan 8.150 nan 0.000 0.488 139 A N 0.959 123.852 122.820 0.121 0.000 1.865 139 A HA -0.216 4.113 4.320 0.015 0.000 0.217 139 A C 1.716 179.341 177.584 0.070 0.000 1.191 139 A CA 2.044 54.144 52.037 0.104 0.000 0.623 139 A CB -0.585 18.463 19.000 0.079 0.000 0.826 139 A HN 0.403 nan 8.150 nan 0.000 0.444 140 D N -0.850 119.575 120.400 0.042 0.000 2.117 140 D HA -0.150 4.499 4.640 0.015 0.000 0.197 140 D C 1.904 178.219 176.300 0.026 0.000 0.987 140 D CA 1.520 55.532 54.000 0.019 0.000 0.829 140 D CB -0.371 40.432 40.800 0.005 0.000 0.961 140 D HN 0.734 nan 8.370 nan 0.000 0.460 141 E N 0.048 120.267 120.200 0.032 0.000 2.150 141 E HA -0.106 4.253 4.350 0.015 0.000 0.193 141 E C 2.204 178.829 176.600 0.041 0.000 0.985 141 E CA 0.408 56.823 56.400 0.025 0.000 0.814 141 E CB -0.014 29.693 29.700 0.011 0.000 0.752 141 E HN 0.243 nan 8.360 nan 0.000 0.466 142 I N 0.812 121.422 120.570 0.066 0.000 2.252 142 I HA -0.243 3.937 4.170 0.015 0.000 0.245 142 I C 2.546 178.738 176.117 0.126 0.000 1.102 142 I CA 0.937 62.296 61.300 0.098 0.000 1.385 142 I CB -0.299 37.787 38.000 0.144 0.000 1.064 142 I HN 0.170 nan 8.210 nan 0.000 0.414 143 A N 0.909 123.794 122.820 0.109 0.000 1.902 143 A HA -0.213 4.116 4.320 0.015 0.000 0.217 143 A C 2.395 180.029 177.584 0.083 0.000 1.181 143 A CA 1.511 53.608 52.037 0.101 0.000 0.623 143 A CB -0.573 18.420 19.000 -0.013 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 R N -1.306 119.222 120.500 0.046 0.000 2.096 144 R HA -0.102 4.247 4.340 0.015 0.000 0.235 144 R C 2.346 178.682 176.300 0.060 0.000 1.127 144 R CA 1.528 57.650 56.100 0.037 0.000 0.968 144 R CB -0.438 29.873 30.300 0.018 0.000 0.861 144 R HN 0.710 nan 8.270 nan 0.000 0.440 145 M N 0.305 119.945 119.600 0.066 0.000 2.108 145 M HA -0.127 4.362 4.480 0.015 0.000 0.261 145 M C 2.070 178.425 176.300 0.092 0.000 1.066 145 M CA 2.185 57.524 55.300 0.064 0.000 1.107 145 M CB -0.415 32.217 32.600 0.053 0.000 1.356 145 M HN 0.243 nan 8.290 nan 0.000 0.406 146 G N -0.203 108.688 108.800 0.153 0.000 2.446 146 G HA2 -0.206 3.763 3.960 0.015 0.000 0.217 146 G HA3 -0.206 3.763 3.960 0.015 0.000 0.217 146 G C 1.335 176.354 174.900 0.200 0.000 1.168 146 G CA 1.171 46.389 45.100 0.197 0.000 0.771 146 G HN 0.413 nan 8.290 nan 0.000 0.551 147 V N 1.569 121.609 119.914 0.209 0.000 2.332 147 V HA -0.161 3.968 4.120 0.015 0.000 0.248 147 V C 2.227 178.371 176.094 0.084 0.000 1.055 147 V CA 2.158 64.543 62.300 0.143 0.000 1.038 147 V CB -0.395 31.473 31.823 0.075 0.000 0.651 147 V HN 0.308 nan 8.190 nan 0.000 0.450 148 D N -0.510 119.930 120.400 0.066 0.000 2.378 148 D HA 0.033 4.682 4.640 0.015 0.000 0.227 148 D C 1.464 177.787 176.300 0.037 0.000 1.012 148 D CA 0.678 54.703 54.000 0.042 0.000 0.905 148 D CB 0.184 41.003 40.800 0.032 0.000 0.895 148 D HN 0.384 nan 8.370 nan 0.000 0.532 149 L N -1.015 120.235 121.223 0.044 0.000 2.766 149 L HA 0.236 4.585 4.340 0.015 0.000 0.242 149 L C 1.300 178.181 176.870 0.019 0.000 1.136 149 L CA -0.025 54.832 54.840 0.028 0.000 0.933 149 L CB 0.518 42.593 42.059 0.025 0.000 1.241 149 L HN 0.027 nan 8.230 nan 0.000 0.522 150 G N 0.705 109.524 108.800 0.031 0.000 2.153 150 G HA2 -0.258 3.711 3.960 0.015 0.000 0.252 150 G HA3 -0.258 3.711 3.960 0.015 0.000 0.252 150 G C 0.305 175.206 174.900 0.001 0.000 0.994 150 G CA 0.210 45.323 45.100 0.022 0.000 0.698 150 G HN 0.115 nan 8.290 nan 0.000 0.521 151 V N 0.466 120.376 119.914 -0.008 0.000 2.673 151 V HA 0.234 4.363 4.120 0.015 0.000 0.303 151 V C 1.348 177.381 176.094 -0.100 0.000 1.046 151 V CA 0.659 62.877 62.300 -0.137 0.000 1.126 151 V CB 1.441 33.090 31.823 -0.289 0.000 0.934 151 V HN 0.258 nan 8.190 nan 0.000 0.487 152 K N 2.451 122.743 120.400 -0.180 0.000 2.373 152 K HA 0.281 4.611 4.320 0.015 0.000 0.200 152 K C -0.005 176.534 176.600 -0.102 0.000 1.054 152 K CA 0.135 56.391 56.287 -0.052 0.000 1.065 152 K CB 0.394 32.856 32.500 -0.064 0.000 0.886 152 K HN 0.608 nan 8.250 nan 0.000 0.546 153 N N 0.425 118.849 118.700 -0.460 0.000 2.296 153 N HA 0.288 5.037 4.740 0.015 0.000 0.294 153 N C -1.249 173.878 175.510 -0.638 0.000 1.033 153 N CA -0.386 52.316 53.050 -0.581 0.000 0.839 153 N CB 1.623 39.263 38.487 -1.412 0.000 1.395 153 N HN -0.146 nan 8.380 nan 0.000 0.479 154 Y N -0.379 119.918 120.300 -0.004 0.000 2.524 154 Y HA 0.454 5.012 4.550 0.015 0.000 0.347 154 Y C -0.130 175.919 175.900 0.247 0.000 1.005 154 Y CA -0.925 57.249 58.100 0.125 0.000 1.025 154 Y CB 1.861 40.355 38.460 0.057 0.000 1.275 154 Y HN 0.097 nan 8.280 nan 0.000 0.460 155 V N 2.415 122.539 119.914 0.350 0.000 2.384 155 V HA 0.786 4.915 4.120 0.015 0.000 0.287 155 V C 0.285 176.477 176.094 0.163 0.000 1.020 155 V CA -0.562 61.869 62.300 0.218 0.000 0.850 155 V CB 1.149 33.050 31.823 0.131 0.000 0.987 155 V HN 0.958 nan 8.190 nan 0.000 0.436 156 G N 4.942 113.808 108.800 0.111 0.000 2.705 156 G HA2 0.745 4.714 3.960 0.015 0.000 0.299 156 G HA3 0.745 4.714 3.960 0.015 0.000 0.299 156 G C -2.983 171.951 174.900 0.057 0.000 1.315 156 G CA -1.733 43.413 45.100 0.076 0.000 1.045 156 G HN 0.547 nan 8.290 nan 0.000 0.517 157 P HA 0.175 nan 4.420 nan 0.000 0.272 157 P C 0.737 178.056 177.300 0.031 0.000 1.223 157 P CA -0.210 62.913 63.100 0.038 0.000 0.784 157 P CB 1.589 33.300 31.700 0.019 0.000 0.923 158 S N 0.667 116.389 115.700 0.036 0.000 2.377 158 S HA -0.004 4.475 4.470 0.015 0.000 0.223 158 S C 0.825 175.438 174.600 0.022 0.000 1.030 158 S CA 1.407 59.625 58.200 0.030 0.000 0.970 158 S CB -0.593 62.629 63.200 0.036 0.000 0.830 158 S HN 0.723 nan 8.310 nan 0.000 0.473 159 T N -0.993 113.571 114.554 0.018 0.000 2.938 159 T HA 0.643 5.003 4.350 0.015 0.000 0.285 159 T C -0.676 174.022 174.700 -0.002 0.000 1.028 159 T CA -0.837 61.269 62.100 0.009 0.000 1.005 159 T CB 1.000 69.872 68.868 0.008 0.000 1.157 159 T HN 0.362 nan 8.240 nan 0.000 0.550 160 R N 0.212 120.708 120.500 -0.006 0.000 2.650 160 R HA -0.095 4.254 4.340 0.015 0.000 0.315 160 R C -2.466 173.812 176.300 -0.037 0.000 0.986 160 R CA 0.043 56.130 56.100 -0.021 0.000 0.744 160 R CB -1.594 28.688 30.300 -0.029 0.000 2.072 160 R HN 0.552 nan 8.270 nan 0.000 0.477 161 P HA -0.259 nan 4.420 nan 0.000 0.217 161 P C 1.401 178.592 177.300 -0.182 0.000 1.148 161 P CA 1.525 64.609 63.100 -0.025 0.000 0.828 161 P CB 0.087 31.834 31.700 0.078 0.000 0.783 162 E N -0.307 119.810 120.200 -0.138 0.000 2.268 162 E HA -0.186 4.173 4.350 0.015 0.000 0.195 162 E C 1.743 178.218 176.600 -0.210 0.000 0.995 162 E CA 1.021 57.309 56.400 -0.187 0.000 0.836 162 E CB -0.606 29.036 29.700 -0.096 0.000 0.763 162 E HN 0.136 nan 8.360 nan 0.000 0.491 163 R N 0.287 120.693 120.500 -0.157 0.000 2.090 163 R HA 0.052 4.401 4.340 0.015 0.000 0.228 163 R C 2.342 178.532 176.300 -0.183 0.000 1.110 163 R CA 0.419 56.440 56.100 -0.132 0.000 0.973 163 R CB -0.844 29.411 30.300 -0.075 0.000 0.869 163 R HN 0.232 nan 8.270 nan 0.000 0.440 164 L N 1.100 122.179 121.223 -0.239 0.000 2.093 164 L HA -0.130 4.220 4.340 0.015 0.000 0.208 164 L C 2.335 178.906 176.870 -0.498 0.000 1.085 164 L CA 1.938 56.613 54.840 -0.275 0.000 0.755 164 L CB -0.753 41.198 42.059 -0.181 0.000 0.904 164 L HN 0.212 nan 8.230 nan 0.000 0.435 165 S N -1.143 114.043 115.700 -0.857 0.000 2.383 165 S HA -0.222 4.257 4.470 0.015 0.000 0.227 165 S C 2.213 176.613 174.600 -0.334 0.000 1.026 165 S CA 0.876 58.559 58.200 -0.862 0.000 0.981 165 S CB -0.392 62.260 63.200 -0.914 0.000 0.818 165 S HN 0.373 nan 8.310 nan 0.000 0.472 166 R N 1.427 121.774 120.500 -0.256 0.000 2.073 166 R HA 0.170 4.519 4.340 0.015 0.000 0.234 166 R C 2.294 178.516 176.300 -0.129 0.000 1.134 166 R CA 1.584 57.595 56.100 -0.148 0.000 0.952 166 R CB -1.199 29.032 30.300 -0.115 0.000 0.850 166 R HN 0.526 nan 8.270 nan 0.000 0.433 167 L N 0.184 121.322 121.223 -0.142 0.000 2.017 167 L HA -0.180 4.169 4.340 0.015 0.000 0.208 167 L C 2.458 179.237 176.870 -0.152 0.000 1.073 167 L CA 1.905 56.665 54.840 -0.133 0.000 0.745 167 L CB -0.372 41.621 42.059 -0.110 0.000 0.894 167 L HN 0.227 nan 8.230 nan 0.000 0.432 168 R N 0.566 120.992 120.500 -0.123 0.000 2.105 168 R HA -0.247 4.102 4.340 0.015 0.000 0.239 168 R C 2.068 178.331 176.300 -0.062 0.000 1.135 168 R CA 2.022 58.082 56.100 -0.066 0.000 0.967 168 R CB -0.508 29.820 30.300 0.047 0.000 0.861 168 R HN 0.497 nan 8.270 nan 0.000 0.442 169 E N -0.189 119.971 120.200 -0.066 0.000 2.051 169 E HA -0.185 4.175 4.350 0.015 0.000 0.192 169 E C 1.877 178.440 176.600 -0.062 0.000 0.991 169 E CA 1.738 58.108 56.400 -0.049 0.000 0.799 169 E CB -0.161 29.510 29.700 -0.049 0.000 0.748 169 E HN 0.479 nan 8.360 nan 0.000 0.449 170 I N 1.487 122.003 120.570 -0.089 0.000 2.252 170 I HA -0.224 3.955 4.170 0.015 0.000 0.245 170 I C 2.579 178.623 176.117 -0.122 0.000 1.102 170 I CA 1.062 62.307 61.300 -0.092 0.000 1.385 170 I CB -0.300 37.642 38.000 -0.096 0.000 1.064 170 I HN 0.321 nan 8.210 nan 0.000 0.414 171 I N -1.319 119.129 120.570 -0.204 0.000 3.251 171 I HA 0.362 4.541 4.170 0.015 0.000 0.277 171 I C 1.028 177.072 176.117 -0.122 0.000 1.268 171 I CA 0.361 61.497 61.300 -0.274 0.000 1.449 171 I CB -0.610 36.990 38.000 -0.666 0.000 1.083 171 I HN 0.234 nan 8.210 nan 0.000 0.464 172 G N 1.574 110.328 108.800 -0.076 0.000 2.712 172 G HA2 -0.184 3.785 3.960 0.015 0.000 0.683 172 G HA3 -0.184 3.785 3.960 0.015 0.000 0.683 172 G C -0.064 174.832 174.900 -0.006 0.000 1.320 172 G CA -0.120 44.965 45.100 -0.025 0.000 0.847 172 G HN 0.227 nan 8.290 nan 0.000 0.553 173 Q N -0.412 119.397 119.800 0.014 0.000 2.432 173 Q HA 0.036 4.385 4.340 0.015 0.000 0.205 173 Q C 1.675 177.700 176.000 0.042 0.000 0.945 173 Q CA 1.517 57.337 55.803 0.028 0.000 0.924 173 Q CB 0.126 28.880 28.738 0.026 0.000 1.016 173 Q HN 0.646 nan 8.270 nan 0.000 0.503 174 D N 0.283 120.710 120.400 0.045 0.000 2.201 174 D HA 0.014 4.664 4.640 0.015 0.000 0.209 174 D C 0.429 176.789 176.300 0.100 0.000 0.961 174 D CA 0.313 54.350 54.000 0.063 0.000 0.861 174 D CB 0.077 40.907 40.800 0.049 0.000 0.997 174 D HN -0.063 nan 8.370 nan 0.000 0.486 175 S N 0.446 116.211 115.700 0.107 0.000 2.566 175 S HA 0.011 4.490 4.470 0.015 0.000 0.280 175 S C -0.053 174.684 174.600 0.228 0.000 1.343 175 S CA -0.340 57.969 58.200 0.182 0.000 1.036 175 S CB 0.339 63.673 63.200 0.223 0.000 0.866 175 S HN 0.076 nan 8.310 nan 0.000 0.526 176 F N 2.751 122.755 119.950 0.090 0.000 2.411 176 F HA 0.558 5.094 4.527 0.015 0.000 0.350 176 F C -0.474 175.423 175.800 0.162 0.000 1.114 176 F CA -0.957 57.091 58.000 0.079 0.000 1.135 176 F CB 0.598 39.596 39.000 -0.004 0.000 1.120 176 F HN 0.328 nan 8.300 nan 0.000 0.495 177 L N 8.724 129.756 121.223 -0.319 0.000 2.381 177 L HA 0.638 4.987 4.340 0.015 0.000 0.274 177 L C -1.123 175.575 176.870 -0.287 0.000 0.988 177 L CA -0.711 54.049 54.840 -0.134 0.000 0.824 177 L CB 1.464 43.498 42.059 -0.042 0.000 1.263 177 L HN 0.567 nan 8.230 nan 0.000 0.410 178 I N 1.215 121.745 120.570 -0.068 0.000 2.646 178 I HA 0.897 5.077 4.170 0.015 0.000 0.299 178 I C -0.720 175.401 176.117 0.006 0.000 1.036 178 I CA -0.453 60.810 61.300 -0.062 0.000 1.074 178 I CB 2.177 40.175 38.000 -0.003 0.000 1.258 178 I HN 0.651 nan 8.210 nan 0.000 0.430 179 S N 4.515 120.212 115.700 -0.005 0.000 2.541 179 S HA 0.745 5.224 4.470 0.015 0.000 0.271 179 S C -2.891 171.714 174.600 0.008 0.000 1.133 179 S CA -0.966 57.242 58.200 0.013 0.000 0.876 179 S CB 2.236 65.450 63.200 0.025 0.000 1.105 179 S HN 0.581 nan 8.310 nan 0.000 0.470 193 L N 1.446 122.661 121.223 -0.013 0.000 2.610 193 L HA 0.244 4.593 4.340 0.015 0.000 0.232 193 L C 2.280 179.074 176.870 -0.126 0.000 1.149 193 L CA 0.574 55.386 54.840 -0.046 0.000 0.872 193 L CB -0.328 41.711 42.059 -0.035 0.000 0.992 193 L HN 0.127 nan 8.230 nan 0.000 0.447 194 R N -0.655 119.695 120.500 -0.250 0.000 2.153 194 R HA -0.018 4.331 4.340 0.015 0.000 0.218 194 R C 1.427 177.327 176.300 -0.666 0.000 1.072 194 R CA 1.284 57.068 56.100 -0.527 0.000 0.990 194 R CB 0.097 29.910 30.300 -0.813 0.000 0.889 194 R HN 0.315 nan 8.270 nan 0.000 0.452 195 F N -0.757 119.177 119.950 -0.027 0.000 2.577 195 F HA 0.347 4.884 4.527 0.016 0.000 0.276 195 F C 0.999 176.767 175.800 -0.052 0.000 1.032 195 F CA -0.574 57.405 58.000 -0.035 0.000 1.297 195 F CB 0.014 38.994 39.000 -0.033 0.000 1.061 195 F HN -0.160 nan 8.300 nan 0.000 0.680 196 A N 0.634 123.524 122.820 0.117 0.000 2.340 196 A HA 0.230 4.560 4.320 0.015 0.000 0.268 196 A C 0.612 178.155 177.584 -0.069 0.000 1.100 196 A CA -0.322 51.714 52.037 -0.002 0.000 0.803 196 A CB 0.165 19.164 19.000 -0.002 0.000 1.043 196 A HN 0.266 nan 8.150 nan 0.000 0.488 197 D N 0.328 120.615 120.400 -0.188 0.000 2.249 197 D HA 0.240 4.890 4.640 0.015 0.000 0.205 197 D C 0.613 176.848 176.300 -0.107 0.000 0.962 197 D CA 1.664 55.562 54.000 -0.171 0.000 0.860 197 D CB 0.313 40.913 40.800 -0.334 0.000 0.955 197 D HN 0.663 nan 8.370 nan 0.000 0.505 198 A N 0.072 122.795 122.820 -0.161 0.000 2.549 198 A HA 0.678 5.007 4.320 0.015 0.000 0.297 198 A C -1.312 176.253 177.584 -0.032 0.000 1.061 198 A CA -0.525 51.492 52.037 -0.034 0.000 0.690 198 A CB 1.911 20.951 19.000 0.066 0.000 1.287 198 A HN 0.034 nan 8.150 nan 0.000 0.402 199 A N 1.298 124.117 122.820 -0.002 0.000 2.312 199 A HA 0.748 5.077 4.320 0.015 0.000 0.326 199 A C -0.485 177.100 177.584 0.002 0.000 1.172 199 A CA -0.428 51.608 52.037 -0.002 0.000 0.821 199 A CB 0.235 19.236 19.000 0.001 0.000 1.166 199 A HN 0.741 nan 8.150 nan 0.000 0.493 200 I N 2.310 122.877 120.570 -0.004 0.000 2.331 200 I HA 0.417 4.596 4.170 0.015 0.000 0.292 200 I C -0.668 175.449 176.117 0.000 0.000 0.998 200 I CA -0.480 60.817 61.300 -0.006 0.000 1.267 200 I CB 1.501 39.490 38.000 -0.018 0.000 1.386 200 I HN 0.269 nan 8.210 nan 0.000 0.476 201 V N 5.347 125.265 119.914 0.006 0.000 2.656 201 V HA 0.639 4.768 4.120 0.015 0.000 0.307 201 V C 0.477 176.586 176.094 0.025 0.000 1.051 201 V CA -0.281 62.019 62.300 -0.001 0.000 0.893 201 V CB 1.561 33.373 31.823 -0.017 0.000 0.999 201 V HN 0.968 nan 8.190 nan 0.000 0.426 202 G N 2.789 111.589 108.800 0.001 0.000 2.560 202 G HA2 0.146 4.115 3.960 0.015 0.000 0.212 202 G HA3 0.146 4.115 3.960 0.015 0.000 0.212 202 G C 1.016 175.642 174.900 -0.457 0.000 2.038 202 G CA -0.179 44.956 45.100 0.058 0.000 0.728 202 G HN 0.549 nan 8.290 nan 0.000 0.784 203 R N 0.818 120.903 120.500 -0.692 0.000 2.117 203 R HA -0.074 4.276 4.340 0.015 0.000 0.243 203 R C 2.752 178.736 176.300 -0.527 0.000 1.143 203 R CA 1.686 57.221 56.100 -0.940 0.000 0.968 203 R CB -0.471 29.565 30.300 -0.440 0.000 0.863 203 R HN 0.295 nan 8.270 nan 0.000 0.444 204 S N 0.363 115.886 115.700 -0.295 0.000 2.440 204 S HA -0.097 4.382 4.470 0.015 0.000 0.238 204 S C 1.790 176.294 174.600 -0.160 0.000 1.010 204 S CA 1.051 59.143 58.200 -0.179 0.000 0.972 204 S CB -0.100 63.029 63.200 -0.117 0.000 0.774 204 S HN 0.273 nan 8.310 nan 0.000 0.501 205 I N -0.413 120.048 120.570 -0.182 0.000 3.136 205 I HA 0.013 4.192 4.170 0.015 0.000 0.262 205 I C 1.991 178.082 176.117 -0.042 0.000 1.132 205 I CA 0.436 61.684 61.300 -0.087 0.000 1.450 205 I CB -0.254 37.732 38.000 -0.022 0.000 1.315 205 I HN 0.354 nan 8.210 nan 0.000 0.460 206 Y N 0.567 120.863 120.300 -0.007 0.000 2.583 206 Y HA 0.226 4.785 4.550 0.015 0.000 0.293 206 Y C 1.683 177.585 175.900 0.003 0.000 1.157 206 Y CA 0.555 58.656 58.100 0.001 0.000 1.315 206 Y CB -0.728 37.738 38.460 0.010 0.000 1.021 206 Y HN 0.045 nan 8.280 nan 0.000 0.536 207 L N 0.252 121.407 121.223 -0.112 0.000 2.556 207 L HA 0.443 4.792 4.340 0.015 0.000 0.226 207 L C 1.462 178.317 176.870 -0.026 0.000 1.089 207 L CA -0.056 54.764 54.840 -0.033 0.000 0.864 207 L CB -0.280 41.707 42.059 -0.120 0.000 1.067 207 L HN 0.254 nan 8.230 nan 0.000 0.477 208 A N 0.237 123.027 122.820 -0.049 0.000 2.507 208 A HA -0.098 4.232 4.320 0.015 0.000 0.235 208 A C 0.764 178.344 177.584 -0.006 0.000 1.070 208 A CA 0.107 52.123 52.037 -0.034 0.000 0.768 208 A CB 0.171 19.144 19.000 -0.046 0.000 1.011 208 A HN 0.181 nan 8.150 nan 0.000 0.502 209 D N -0.080 120.316 120.400 -0.006 0.000 2.219 209 D HA -0.065 4.585 4.640 0.015 0.000 0.205 209 D C 0.291 176.595 176.300 0.006 0.000 0.970 209 D CA 1.361 55.363 54.000 0.004 0.000 0.851 209 D CB 0.171 40.972 40.800 0.001 0.000 0.943 209 D HN 0.490 nan 8.370 nan 0.000 0.488 210 N N -0.832 117.867 118.700 -0.001 0.000 2.762 210 N HA 0.134 4.883 4.740 0.015 0.000 0.252 210 N C -2.252 173.254 175.510 -0.007 0.000 1.269 210 N CA -1.597 51.454 53.050 0.002 0.000 0.799 210 N CB 1.445 39.931 38.487 -0.001 0.000 1.173 210 N HN -0.178 nan 8.380 nan 0.000 0.516 211 P HA -0.156 nan 4.420 nan 0.000 0.216 211 P C 1.149 178.441 177.300 -0.013 0.000 1.154 211 P CA 1.482 64.584 63.100 0.003 0.000 0.865 211 P CB 0.355 32.075 31.700 0.033 0.000 0.789 212 A N -0.113 122.721 122.820 0.023 0.000 1.883 212 A HA -0.197 4.132 4.320 0.015 0.000 0.217 212 A C 2.365 179.889 177.584 -0.101 0.000 1.186 212 A CA 2.530 54.602 52.037 0.058 0.000 0.624 212 A CB -1.655 17.436 19.000 0.152 0.000 0.822 212 A HN 0.223 nan 8.150 nan 0.000 0.444 213 A N -0.412 122.369 122.820 -0.065 0.000 1.930 213 A HA 0.197 4.526 4.320 0.015 0.000 0.217 213 A C 2.509 180.004 177.584 -0.148 0.000 1.175 213 A CA 2.050 54.028 52.037 -0.098 0.000 0.627 213 A CB -1.001 17.972 19.000 -0.045 0.000 0.815 213 A HN 1.080 nan 8.150 nan 0.000 0.443 214 A N 0.017 122.765 122.820 -0.121 0.000 1.877 214 A HA 0.133 4.462 4.320 0.015 0.000 0.216 214 A C 2.533 180.016 177.584 -0.168 0.000 1.186 214 A CA 2.222 54.188 52.037 -0.118 0.000 0.620 214 A CB -1.112 17.836 19.000 -0.087 0.000 0.822 214 A HN 1.062 nan 8.150 nan 0.000 0.443 215 A N -0.112 122.574 122.820 -0.223 0.000 1.883 215 A HA 0.115 4.445 4.320 0.015 0.000 0.217 215 A C 2.545 179.863 177.584 -0.444 0.000 1.186 215 A CA 2.357 54.222 52.037 -0.286 0.000 0.624 215 A CB -1.161 17.675 19.000 -0.273 0.000 0.822 215 A HN 1.136 nan 8.150 nan 0.000 0.444 216 A N -0.517 121.874 122.820 -0.714 0.000 1.883 216 A HA 0.054 4.383 4.320 0.015 0.000 0.217 216 A C 2.455 179.890 177.584 -0.248 0.000 1.186 216 A CA 2.165 53.837 52.037 -0.608 0.000 0.624 216 A CB -1.495 17.205 19.000 -0.500 0.000 0.822 216 A HN 0.791 nan 8.150 nan 0.000 0.444 217 G N -0.151 108.535 108.800 -0.190 0.000 2.418 217 G HA2 -0.188 3.781 3.960 0.015 0.000 0.217 217 G HA3 -0.188 3.781 3.960 0.015 0.000 0.217 217 G C 1.539 176.385 174.900 -0.089 0.000 1.158 217 G CA 1.105 46.140 45.100 -0.109 0.000 0.771 217 G HN 0.485 nan 8.290 nan 0.000 0.545 218 I N 0.602 121.111 120.570 -0.101 0.000 2.226 218 I HA -0.147 4.032 4.170 0.015 0.000 0.245 218 I C 2.640 178.724 176.117 -0.055 0.000 1.100 218 I CA 0.847 62.104 61.300 -0.071 0.000 1.374 218 I CB -0.191 37.767 38.000 -0.069 0.000 1.057 218 I HN 0.152 nan 8.210 nan 0.000 0.413 219 I N 0.410 120.939 120.570 -0.068 0.000 2.361 219 I HA -0.245 3.935 4.170 0.015 0.000 0.251 219 I C 2.510 178.617 176.117 -0.017 0.000 1.133 219 I CA 1.001 62.283 61.300 -0.029 0.000 1.413 219 I CB -0.426 37.568 38.000 -0.011 0.000 1.073 219 I HN 0.251 nan 8.210 nan 0.000 0.424 220 E N 1.010 121.192 120.200 -0.031 0.000 2.023 220 E HA -0.209 4.150 4.350 0.015 0.000 0.196 220 E C 2.365 178.956 176.600 -0.015 0.000 1.003 220 E CA 1.979 58.369 56.400 -0.018 0.000 0.809 220 E CB -0.721 28.965 29.700 -0.025 0.000 0.755 220 E HN 0.549 nan 8.360 nan 0.000 0.449 221 S N 1.057 116.744 115.700 -0.022 0.000 2.383 221 S HA -0.113 4.366 4.470 0.015 0.000 0.229 221 S C 1.638 176.229 174.600 -0.016 0.000 1.030 221 S CA 0.388 58.577 58.200 -0.019 0.000 1.002 221 S CB -0.603 62.583 63.200 -0.022 0.000 0.829 221 S HN 0.112 nan 8.310 nan 0.000 0.467 222 I N 0.000 120.561 120.570 -0.015 0.000 2.984 222 I HA 0.000 4.179 4.170 0.015 0.000 0.288 222 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 222 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494