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 1nam_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.659 174.900 -0.401 0.000 0.946 1 G CA 0.000 44.955 45.100 -0.241 0.000 0.502 2 P HA 0.282 nan 4.420 nan 0.000 0.282 2 P C -0.624 176.513 177.300 -0.272 0.000 1.274 2 P CA 0.069 63.045 63.100 -0.206 0.000 0.770 2 P CB 0.525 32.172 31.700 -0.087 0.000 0.867 3 H N 0.793 119.877 119.070 0.024 0.000 2.517 3 H HA 0.515 5.071 4.556 0.001 0.000 0.346 3 H C 0.595 175.961 175.328 0.064 0.000 1.222 3 H CA -0.375 55.694 56.048 0.035 0.000 1.314 3 H CB 1.633 31.410 29.762 0.026 0.000 1.609 3 H HN 0.499 nan 8.280 nan 0.000 0.571 4 S N 0.782 116.615 115.700 0.222 0.000 2.627 4 S HA 0.523 4.994 4.470 0.001 0.000 0.283 4 S C -1.153 173.559 174.600 0.187 0.000 1.127 4 S CA -0.971 57.349 58.200 0.201 0.000 0.863 4 S CB 2.169 65.491 63.200 0.203 0.000 1.121 4 S HN 0.399 nan 8.310 nan 0.000 0.479 5 L N 1.243 122.588 121.223 0.203 0.000 2.376 5 L HA 0.730 5.070 4.340 0.001 0.000 0.275 5 L C -1.043 175.965 176.870 0.229 0.000 0.987 5 L CA -0.334 54.620 54.840 0.190 0.000 0.828 5 L CB 1.394 43.610 42.059 0.261 0.000 1.249 5 L HN 0.901 nan 8.230 nan 0.000 0.409 6 R N 4.339 124.964 120.500 0.209 0.000 2.673 6 R HA 0.536 4.876 4.340 0.001 0.000 0.281 6 R C -1.754 174.687 176.300 0.235 0.000 0.991 6 R CA -0.743 55.554 56.100 0.328 0.000 0.896 6 R CB 1.885 32.513 30.300 0.546 0.000 1.201 6 R HN 0.476 nan 8.270 nan 0.000 0.457 7 Y N 1.520 122.071 120.300 0.418 0.000 2.341 7 Y HA 0.427 4.977 4.550 0.001 0.000 0.338 7 Y C -0.606 175.526 175.900 0.387 0.000 0.965 7 Y CA -0.694 57.650 58.100 0.408 0.000 1.108 7 Y CB 1.331 39.942 38.460 0.253 0.000 1.180 7 Y HN 0.402 nan 8.280 nan 0.000 0.458 8 F N 2.723 122.840 119.950 0.279 0.000 2.427 8 F HA 0.621 5.148 4.527 0.000 0.000 0.346 8 F C -0.419 175.419 175.800 0.063 0.000 1.120 8 F CA -1.271 56.842 58.000 0.188 0.000 1.033 8 F CB 1.370 40.524 39.000 0.256 0.000 1.126 8 F HN 0.062 nan 8.300 nan 0.000 0.462 9 V N 2.665 122.620 119.914 0.069 0.000 2.540 9 V HA 0.619 4.740 4.120 0.001 0.000 0.302 9 V C -0.466 175.513 176.094 -0.193 0.000 1.035 9 V CA -0.625 61.583 62.300 -0.154 0.000 0.873 9 V CB 2.264 33.936 31.823 -0.251 0.000 0.992 9 V HN 0.788 nan 8.190 nan 0.000 0.428 10 T N 3.378 117.760 114.554 -0.286 0.000 2.861 10 T HA 0.789 5.139 4.350 0.001 0.000 0.287 10 T C -0.400 174.177 174.700 -0.206 0.000 1.003 10 T CA -0.473 61.528 62.100 -0.165 0.000 0.977 10 T CB 1.808 70.634 68.868 -0.070 0.000 0.996 10 T HN 0.939 nan 8.240 nan 0.000 0.448 11 A N 2.161 124.964 122.820 -0.028 0.000 2.335 11 A HA 0.799 5.119 4.320 0.001 0.000 0.304 11 A C -0.771 176.907 177.584 0.155 0.000 1.118 11 A CA -0.832 51.291 52.037 0.143 0.000 0.757 11 A CB 1.294 20.457 19.000 0.272 0.000 1.188 11 A HN 0.852 nan 8.150 nan 0.000 0.460 12 V N 3.729 123.727 119.914 0.140 0.000 2.482 12 V HA 0.680 4.801 4.120 0.001 0.000 0.295 12 V C 0.103 176.267 176.094 0.117 0.000 1.026 12 V CA 0.108 62.478 62.300 0.117 0.000 0.856 12 V CB 1.601 33.465 31.823 0.069 0.000 1.001 12 V HN 1.410 nan 8.190 nan 0.000 0.424 13 S N 6.481 122.260 115.700 0.131 0.000 2.580 13 S HA 0.624 5.094 4.470 0.001 0.000 0.274 13 S C 0.032 174.676 174.600 0.074 0.000 1.329 13 S CA -0.537 57.733 58.200 0.117 0.000 1.036 13 S CB 0.847 64.138 63.200 0.152 0.000 0.919 13 S HN 1.058 nan 8.310 nan 0.000 0.515 14 R N 0.362 120.899 120.500 0.062 0.000 2.655 14 R HA 0.385 4.725 4.340 0.001 0.000 0.261 14 R C -3.251 173.071 176.300 0.037 0.000 1.624 14 R CA -1.643 54.480 56.100 0.038 0.000 1.655 14 R CB -0.180 30.139 30.300 0.032 0.000 1.356 14 R HN 0.351 nan 8.270 nan 0.000 0.684 15 P HA -0.062 nan 4.420 nan 0.000 0.266 15 P C 1.134 178.451 177.300 0.028 0.000 1.186 15 P CA 1.780 64.904 63.100 0.040 0.000 0.767 15 P CB 0.766 32.493 31.700 0.046 0.000 0.820 16 G N 1.920 110.736 108.800 0.026 0.000 2.674 16 G HA2 -0.329 3.632 3.960 0.001 0.000 0.236 16 G HA3 -0.329 3.632 3.960 0.001 0.000 0.236 16 G C 0.432 175.343 174.900 0.018 0.000 1.178 16 G CA 0.543 45.655 45.100 0.020 0.000 0.721 16 G HN 0.624 nan 8.290 nan 0.000 0.515 17 L N 1.863 123.097 121.223 0.019 0.000 2.928 17 L HA 0.619 4.960 4.340 0.001 0.000 0.236 17 L C 1.154 178.037 176.870 0.022 0.000 1.290 17 L CA 1.241 56.091 54.840 0.017 0.000 1.099 17 L CB -0.385 41.682 42.059 0.014 0.000 1.437 17 L HN 1.873 nan 8.230 nan 0.000 0.493 18 G N 0.233 109.048 108.800 0.025 0.000 2.384 18 G HA2 -0.136 3.825 3.960 0.001 0.000 0.200 18 G HA3 -0.136 3.825 3.960 0.001 0.000 0.200 18 G C -0.994 173.928 174.900 0.037 0.000 1.205 18 G CA -0.233 44.885 45.100 0.029 0.000 1.116 18 G HN 0.421 nan 8.290 nan 0.000 0.547 19 E N 1.030 121.256 120.200 0.045 0.000 2.207 19 E HA 0.685 5.035 4.350 0.001 0.000 0.270 19 E C -2.394 174.251 176.600 0.075 0.000 0.927 19 E CA -1.940 54.493 56.400 0.056 0.000 0.799 19 E CB 1.603 31.334 29.700 0.053 0.000 1.172 19 E HN 0.329 nan 8.360 nan 0.000 0.404 20 P HA -0.136 nan 4.420 nan 0.000 0.257 20 P C -0.980 176.405 177.300 0.142 0.000 1.153 20 P CA 0.570 63.741 63.100 0.118 0.000 0.762 20 P CB 0.203 31.984 31.700 0.136 0.000 0.743 21 R N 3.599 124.177 120.500 0.130 0.000 2.389 21 R HA 0.260 4.601 4.340 0.001 0.000 0.295 21 R C -0.980 175.441 176.300 0.201 0.000 1.075 21 R CA -0.154 56.029 56.100 0.138 0.000 1.005 21 R CB 0.123 30.471 30.300 0.081 0.000 0.987 21 R HN 0.390 nan 8.270 nan 0.000 0.452 22 Y N 4.376 124.728 120.300 0.086 0.000 2.485 22 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 22 Y C -1.024 174.956 175.900 0.134 0.000 0.998 22 Y CA -1.014 57.135 58.100 0.082 0.000 1.059 22 Y CB 1.822 40.346 38.460 0.106 0.000 1.234 22 Y HN 0.626 nan 8.280 nan 0.000 0.461 23 M N 4.658 123.807 119.600 -0.751 0.000 2.322 23 M HA 0.337 4.817 4.480 0.001 0.000 0.285 23 M C -1.897 174.068 176.300 -0.558 0.000 1.119 23 M CA -0.341 54.717 55.300 -0.403 0.000 0.953 23 M CB 2.528 35.014 32.600 -0.190 0.000 1.701 23 M HN 0.662 nan 8.290 nan 0.000 0.479 24 E N 3.063 123.126 120.200 -0.228 0.000 2.218 24 E HA 0.578 4.928 4.350 0.001 0.000 0.263 24 E C -1.395 175.185 176.600 -0.034 0.000 0.879 24 E CA -0.811 55.548 56.400 -0.069 0.000 0.762 24 E CB 2.874 32.640 29.700 0.110 0.000 1.166 24 E HN 0.298 nan 8.360 nan 0.000 0.415 25 V N 1.772 121.697 119.914 0.017 0.000 2.555 25 V HA 0.663 4.783 4.120 0.001 0.000 0.302 25 V C 0.361 176.379 176.094 -0.127 0.000 1.038 25 V CA -0.739 61.473 62.300 -0.146 0.000 0.887 25 V CB 1.987 33.687 31.823 -0.205 0.000 0.991 25 V HN 0.776 nan 8.190 nan 0.000 0.434 26 G N 2.614 111.213 108.800 -0.336 0.000 2.452 26 G HA2 0.695 4.656 3.960 0.001 0.000 0.324 26 G HA3 0.695 4.656 3.960 0.001 0.000 0.324 26 G C -1.785 172.973 174.900 -0.236 0.000 1.214 26 G CA -0.350 44.551 45.100 -0.331 0.000 0.947 26 G HN 0.476 nan 8.290 nan 0.000 0.478 27 Y N 0.200 120.544 120.300 0.075 0.000 2.462 27 Y HA 0.582 5.132 4.550 0.001 0.000 0.346 27 Y C -0.034 175.817 175.900 -0.082 0.000 0.976 27 Y CA -0.966 57.180 58.100 0.077 0.000 1.044 27 Y CB 2.810 41.276 38.460 0.010 0.000 1.230 27 Y HN 0.379 nan 8.280 nan 0.000 0.455 28 V N 1.698 121.612 119.914 0.001 0.000 2.604 28 V HA 0.249 4.369 4.120 0.001 0.000 0.305 28 V C -0.485 175.668 176.094 0.098 0.000 1.043 28 V CA -1.215 61.038 62.300 -0.079 0.000 0.888 28 V CB 1.601 33.245 31.823 -0.299 0.000 0.995 28 V HN 0.860 nan 8.190 nan 0.000 0.429 29 D N 2.867 123.342 120.400 0.126 0.000 2.782 29 D HA -0.213 4.428 4.640 0.001 0.000 0.230 29 D C 0.588 176.967 176.300 0.132 0.000 1.165 29 D CA 1.678 55.765 54.000 0.145 0.000 0.664 29 D CB -0.694 40.210 40.800 0.173 0.000 1.056 29 D HN 0.940 nan 8.370 nan 0.000 0.423 30 D N -2.676 117.814 120.400 0.149 0.000 3.091 30 D HA -0.154 4.486 4.640 0.001 0.000 0.216 30 D C -0.058 176.365 176.300 0.206 0.000 1.129 30 D CA 1.507 55.564 54.000 0.096 0.000 0.913 30 D CB -1.818 38.980 40.800 -0.003 0.000 1.101 30 D HN 0.518 nan 8.370 nan 0.000 0.426 31 T N -1.672 113.080 114.554 0.330 0.000 2.856 31 T HA 0.473 4.824 4.350 0.001 0.000 0.283 31 T C 0.051 175.001 174.700 0.416 0.000 1.008 31 T CA -0.869 61.471 62.100 0.400 0.000 0.997 31 T CB 2.922 72.003 68.868 0.355 0.000 0.992 31 T HN 0.105 nan 8.240 nan 0.000 0.454 32 E N 1.524 121.899 120.200 0.291 0.000 2.406 32 E HA 0.128 4.479 4.350 0.001 0.000 0.258 32 E C -0.233 176.405 176.600 0.063 0.000 1.043 32 E CA -0.321 56.026 56.400 -0.088 0.000 0.929 32 E CB 0.119 29.727 29.700 -0.153 0.000 0.969 32 E HN 0.712 nan 8.360 nan 0.000 0.462 33 F N 4.700 124.505 119.950 -0.242 0.000 2.767 33 F HA 0.264 4.791 4.527 0.000 0.000 0.323 33 F C -0.771 174.869 175.800 -0.267 0.000 1.091 33 F CA -0.262 57.580 58.000 -0.264 0.000 1.192 33 F CB 0.164 39.014 39.000 -0.250 0.000 1.056 33 F HN 0.122 nan 8.300 nan 0.000 0.571 34 V N -0.794 118.693 119.914 -0.711 0.000 3.120 34 V HA 0.711 4.831 4.120 0.001 0.000 0.303 34 V C -1.088 174.710 176.094 -0.493 0.000 1.238 34 V CA -1.136 60.803 62.300 -0.602 0.000 1.008 34 V CB 1.850 33.292 31.823 -0.635 0.000 1.064 34 V HN 0.459 nan 8.190 nan 0.000 0.434 35 R N 1.967 122.169 120.500 -0.498 0.000 2.707 35 R HA 0.781 5.121 4.340 0.001 0.000 0.272 35 R C -2.488 173.506 176.300 -0.510 0.000 1.011 35 R CA -0.636 55.196 56.100 -0.448 0.000 0.893 35 R CB 2.570 32.689 30.300 -0.301 0.000 1.233 35 R HN 0.940 nan 8.270 nan 0.000 0.464 36 F N 2.323 121.969 119.950 -0.507 0.000 2.561 36 F HA 0.422 4.949 4.527 0.001 0.000 0.313 36 F C -1.589 174.122 175.800 -0.149 0.000 1.126 36 F CA -0.535 57.296 58.000 -0.282 0.000 0.918 36 F CB 2.070 41.012 39.000 -0.097 0.000 1.199 36 F HN 0.440 nan 8.300 nan 0.000 0.444 37 D N 3.057 123.209 120.400 -0.414 0.000 2.476 37 D HA 0.124 4.764 4.640 0.001 0.000 0.251 37 D C 0.603 176.747 176.300 -0.261 0.000 1.291 37 D CA 0.102 53.995 54.000 -0.179 0.000 0.939 37 D CB 2.041 42.741 40.800 -0.167 0.000 1.221 37 D HN 0.588 nan 8.370 nan 0.000 0.567 38 S N 2.558 118.306 115.700 0.080 0.000 2.462 38 S HA -0.194 4.276 4.470 0.001 0.000 0.243 38 S C 0.915 175.519 174.600 0.007 0.000 1.003 38 S CA 1.101 59.388 58.200 0.145 0.000 0.970 38 S CB 0.099 63.511 63.200 0.354 0.000 0.762 38 S HN 0.343 nan 8.310 nan 0.000 0.510 39 D N 1.235 121.618 120.400 -0.028 0.000 2.349 39 D HA 0.494 5.134 4.640 0.001 0.000 0.214 39 D C 0.877 177.136 176.300 -0.070 0.000 1.063 39 D CA 0.511 54.492 54.000 -0.031 0.000 0.847 39 D CB 0.452 41.244 40.800 -0.013 0.000 0.933 39 D HN 0.608 nan 8.370 nan 0.000 0.513 40 A N 0.480 123.226 122.820 -0.123 0.000 2.310 40 A HA 0.223 4.543 4.320 0.001 0.000 0.260 40 A C 0.374 177.894 177.584 -0.107 0.000 1.112 40 A CA -0.312 51.648 52.037 -0.129 0.000 0.804 40 A CB 0.185 19.075 19.000 -0.183 0.000 1.081 40 A HN 0.064 nan 8.150 nan 0.000 0.499 41 E N 1.224 121.367 120.200 -0.095 0.000 2.166 41 E HA 0.143 4.494 4.350 0.001 0.000 0.279 41 E C 0.027 176.573 176.600 -0.089 0.000 1.095 41 E CA 0.251 56.605 56.400 -0.077 0.000 0.888 41 E CB -0.317 29.343 29.700 -0.066 0.000 1.041 41 E HN 0.617 nan 8.360 nan 0.000 0.414 42 N N 4.926 123.580 118.700 -0.077 0.000 2.621 42 N HA -0.092 4.648 4.740 0.001 0.000 0.269 42 N C -2.296 173.141 175.510 -0.122 0.000 1.154 42 N CA -0.163 52.841 53.050 -0.075 0.000 0.696 42 N CB -0.049 38.401 38.487 -0.061 0.000 0.878 42 N HN 0.387 nan 8.380 nan 0.000 0.550 43 P HA 0.047 nan 4.420 nan 0.000 0.264 43 P C -0.159 176.978 177.300 -0.272 0.000 1.183 43 P CA 0.891 63.788 63.100 -0.337 0.000 0.763 43 P CB 0.605 32.134 31.700 -0.285 0.000 0.807 44 R N 1.837 122.086 120.500 -0.418 0.000 2.824 44 R HA 0.194 4.535 4.340 0.001 0.000 0.267 44 R C -1.519 174.828 176.300 0.078 0.000 1.035 44 R CA -0.632 55.456 56.100 -0.021 0.000 0.887 44 R CB 0.391 30.680 30.300 -0.019 0.000 1.262 44 R HN 0.304 nan 8.270 nan 0.000 0.487 45 Y N 2.360 122.803 120.300 0.237 0.000 2.573 45 Y HA 0.136 4.687 4.550 0.002 0.000 0.346 45 Y C -0.196 175.755 175.900 0.085 0.000 1.198 45 Y CA 0.284 58.561 58.100 0.295 0.000 1.627 45 Y CB 0.513 39.241 38.460 0.446 0.000 1.457 45 Y HN 0.425 nan 8.280 nan 0.000 0.483 46 E N 6.312 126.412 120.200 -0.166 0.000 2.331 46 E HA 0.176 4.526 4.350 0.001 0.000 0.272 46 E C -2.326 174.027 176.600 -0.412 0.000 1.036 46 E CA -2.001 54.150 56.400 -0.415 0.000 0.864 46 E CB 0.378 29.876 29.700 -0.337 0.000 1.035 46 E HN 0.318 nan 8.360 nan 0.000 0.408 47 P HA 0.072 nan 4.420 nan 0.000 0.271 47 P C -0.148 176.980 177.300 -0.287 0.000 1.218 47 P CA -0.235 62.689 63.100 -0.294 0.000 0.780 47 P CB 0.912 32.436 31.700 -0.293 0.000 0.901 48 R N 0.607 120.941 120.500 -0.275 0.000 2.509 48 R HA 0.481 4.821 4.340 0.001 0.000 0.297 48 R C 0.049 176.238 176.300 -0.185 0.000 0.951 48 R CA -0.467 55.499 56.100 -0.224 0.000 1.103 48 R CB 0.089 30.255 30.300 -0.223 0.000 1.283 48 R HN 0.581 nan 8.270 nan 0.000 0.534 49 A N -0.043 122.608 122.820 -0.283 0.000 2.422 49 A HA 0.445 4.765 4.320 0.001 0.000 0.302 49 A C 0.847 178.235 177.584 -0.328 0.000 1.041 49 A CA -0.656 51.200 52.037 -0.301 0.000 0.708 49 A CB 1.567 20.263 19.000 -0.506 0.000 1.257 49 A HN 0.127 nan 8.150 nan 0.000 0.414 50 R N 1.983 122.429 120.500 -0.090 0.000 2.133 50 R HA -0.176 4.164 4.340 0.001 0.000 0.247 50 R C 1.370 177.699 176.300 0.049 0.000 1.151 50 R CA 2.868 58.968 56.100 -0.001 0.000 0.971 50 R CB -0.231 30.116 30.300 0.079 0.000 0.866 50 R HN 0.944 nan 8.270 nan 0.000 0.447 51 W N -1.104 120.252 121.300 0.093 0.000 2.825 51 W HA -0.001 4.659 4.660 -0.000 0.000 0.243 51 W C 0.901 177.516 176.519 0.160 0.000 1.293 51 W CA -0.114 57.298 57.345 0.112 0.000 1.403 51 W CB -0.549 28.974 29.460 0.106 0.000 1.134 51 W HN 0.121 nan 8.180 nan 0.000 0.666 52 M N 1.456 120.911 119.600 -0.242 0.000 2.447 52 M HA -0.034 4.446 4.480 0.001 0.000 0.264 52 M C 1.960 178.367 176.300 0.177 0.000 1.095 52 M CA 0.924 56.169 55.300 -0.092 0.000 1.125 52 M CB -0.841 31.640 32.600 -0.199 0.000 1.389 52 M HN 0.006 nan 8.290 nan 0.000 0.459 53 E N -0.031 120.235 120.200 0.111 0.000 2.160 53 E HA -0.233 4.117 4.350 0.001 0.000 0.195 53 E C 1.442 178.149 176.600 0.179 0.000 0.991 53 E CA 0.709 57.190 56.400 0.135 0.000 0.810 53 E CB -0.349 29.379 29.700 0.047 0.000 0.742 53 E HN 0.552 nan 8.360 nan 0.000 0.466 54 Q N 1.312 121.211 119.800 0.165 0.000 2.425 54 Q HA -0.076 4.265 4.340 0.001 0.000 0.213 54 Q C -0.507 175.572 176.000 0.133 0.000 0.950 54 Q CA 0.548 56.440 55.803 0.148 0.000 0.979 54 Q CB 0.046 28.879 28.738 0.159 0.000 0.997 54 Q HN 0.083 nan 8.270 nan 0.000 0.509 55 E N -0.459 119.839 120.200 0.163 0.000 2.210 55 E HA 0.353 4.703 4.350 0.001 0.000 0.266 55 E C -0.588 176.124 176.600 0.186 0.000 0.883 55 E CA -0.441 55.988 56.400 0.049 0.000 0.761 55 E CB 1.735 31.244 29.700 -0.318 0.000 1.156 55 E HN 0.347 nan 8.360 nan 0.000 0.412 56 G N 3.009 111.885 108.800 0.128 0.000 2.491 56 G HA2 0.136 4.096 3.960 0.001 0.000 0.242 56 G HA3 0.136 4.096 3.960 0.001 0.000 0.242 56 G C -1.376 173.688 174.900 0.273 0.000 1.266 56 G CA -0.874 44.340 45.100 0.190 0.000 0.844 56 G HN 0.304 nan 8.290 nan 0.000 0.571 57 P HA -0.107 nan 4.420 nan 0.000 0.226 57 P C 1.128 178.595 177.300 0.279 0.000 1.146 57 P CA 0.856 64.204 63.100 0.414 0.000 0.773 57 P CB 0.404 32.261 31.700 0.261 0.000 0.772 58 E N -1.027 119.286 120.200 0.187 0.000 2.204 58 E HA -0.194 4.156 4.350 0.001 0.000 0.195 58 E C 1.799 178.456 176.600 0.095 0.000 0.990 58 E CA 0.666 57.141 56.400 0.125 0.000 0.821 58 E CB -0.313 29.449 29.700 0.103 0.000 0.750 58 E HN 0.348 nan 8.360 nan 0.000 0.477 59 Y N -1.316 118.939 120.300 -0.075 0.000 2.337 59 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 59 Y C 1.337 177.045 175.900 -0.320 0.000 1.123 59 Y CA 1.028 58.975 58.100 -0.255 0.000 1.201 59 Y CB -0.150 38.088 38.460 -0.371 0.000 1.011 59 Y HN 0.035 nan 8.280 nan 0.000 0.545 60 W N 0.926 122.396 121.300 0.284 0.000 2.770 60 W HA 0.046 4.707 4.660 0.002 0.000 0.256 60 W C 2.266 178.814 176.519 0.050 0.000 1.291 60 W CA 0.642 58.101 57.345 0.190 0.000 1.396 60 W CB 0.039 29.619 29.460 0.200 0.000 1.114 60 W HN 0.124 nan 8.180 nan 0.000 0.637 61 E N 0.832 121.139 120.200 0.179 0.000 2.021 61 E HA -0.143 4.208 4.350 0.001 0.000 0.189 61 E C 2.301 178.882 176.600 -0.032 0.000 0.980 61 E CA 0.916 57.367 56.400 0.085 0.000 0.803 61 E CB 0.063 29.805 29.700 0.069 0.000 0.766 61 E HN 0.194 nan 8.360 nan 0.000 0.449 62 R N 0.705 121.127 120.500 -0.130 0.000 2.103 62 R HA -0.166 4.174 4.340 0.001 0.000 0.234 62 R C 2.212 178.314 176.300 -0.329 0.000 1.132 62 R CA 1.364 57.327 56.100 -0.229 0.000 0.925 62 R CB -0.658 29.466 30.300 -0.293 0.000 0.842 62 R HN 0.195 nan 8.270 nan 0.000 0.430 63 E N 0.485 120.382 120.200 -0.505 0.000 2.086 63 E HA -0.167 4.183 4.350 0.001 0.000 0.200 63 E C 2.107 178.367 176.600 -0.567 0.000 1.012 63 E CA 1.779 57.740 56.400 -0.732 0.000 0.812 63 E CB -0.609 28.497 29.700 -0.990 0.000 0.743 63 E HN 0.368 nan 8.360 nan 0.000 0.453 64 T N 1.950 116.406 114.554 -0.162 0.000 2.684 64 T HA -0.229 4.122 4.350 0.001 0.000 0.267 64 T C 2.044 176.747 174.700 0.004 0.000 1.036 64 T CA 2.024 64.191 62.100 0.111 0.000 1.148 64 T CB -0.239 68.777 68.868 0.246 0.000 0.863 64 T HN 0.425 nan 8.240 nan 0.000 0.436 65 Q N 1.189 120.954 119.800 -0.060 0.000 2.046 65 Q HA -0.056 4.284 4.340 0.001 0.000 0.200 65 Q C 2.165 178.082 176.000 -0.138 0.000 0.975 65 Q CA 1.372 57.134 55.803 -0.067 0.000 0.836 65 Q CB -0.331 28.371 28.738 -0.060 0.000 0.896 65 Q HN 0.294 nan 8.270 nan 0.000 0.428 66 K N 0.753 121.026 120.400 -0.212 0.000 2.107 66 K HA -0.227 4.093 4.320 0.001 0.000 0.211 66 K C 2.191 178.639 176.600 -0.252 0.000 1.049 66 K CA 1.865 58.003 56.287 -0.248 0.000 0.927 66 K CB -0.406 31.893 32.500 -0.335 0.000 0.714 66 K HN 0.420 nan 8.250 nan 0.000 0.452 67 A N 1.325 123.948 122.820 -0.327 0.000 1.930 67 A HA -0.166 4.154 4.320 0.001 0.000 0.217 67 A C 1.722 179.048 177.584 -0.429 0.000 1.175 67 A CA 1.389 53.170 52.037 -0.426 0.000 0.627 67 A CB -0.211 18.279 19.000 -0.851 0.000 0.815 67 A HN 0.201 nan 8.150 nan 0.000 0.443 68 K N -0.432 119.807 120.400 -0.269 0.000 2.097 68 K HA -0.055 4.265 4.320 0.001 0.000 0.205 68 K C 2.145 178.654 176.600 -0.151 0.000 1.050 68 K CA 1.039 57.246 56.287 -0.132 0.000 0.938 68 K CB -0.553 31.946 32.500 -0.003 0.000 0.718 68 K HN 0.405 nan 8.250 nan 0.000 0.442 69 G N 2.812 111.526 108.800 -0.144 0.000 2.511 69 G HA2 -0.304 3.656 3.960 0.001 0.000 0.216 69 G HA3 -0.304 3.656 3.960 0.001 0.000 0.216 69 G C 1.360 176.172 174.900 -0.146 0.000 1.218 69 G CA 0.907 45.930 45.100 -0.129 0.000 0.788 69 G HN 0.211 nan 8.290 nan 0.000 0.560 70 N N 0.772 119.384 118.700 -0.146 0.000 2.060 70 N HA -0.156 4.584 4.740 0.001 0.000 0.195 70 N C 2.076 177.432 175.510 -0.256 0.000 1.028 70 N CA 1.586 54.605 53.050 -0.052 0.000 0.861 70 N CB -0.612 37.928 38.487 0.089 0.000 1.029 70 N HN 0.705 nan 8.380 nan 0.000 0.428 71 E N 0.586 120.322 120.200 -0.774 0.000 2.070 71 E HA -0.238 4.113 4.350 0.001 0.000 0.197 71 E C 1.662 178.029 176.600 -0.389 0.000 1.004 71 E CA 1.195 56.905 56.400 -1.151 0.000 0.805 71 E CB 0.046 29.318 29.700 -0.713 0.000 0.744 71 E HN 0.223 nan 8.360 nan 0.000 0.451 72 Q N 0.143 119.812 119.800 -0.219 0.000 2.167 72 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 72 Q C 2.266 178.217 176.000 -0.081 0.000 0.970 72 Q CA 1.274 57.013 55.803 -0.106 0.000 0.855 72 Q CB -0.254 28.434 28.738 -0.083 0.000 0.911 72 Q HN 0.224 nan 8.270 nan 0.000 0.438 73 S N -0.529 115.114 115.700 -0.095 0.000 2.383 73 S HA -0.042 4.429 4.470 0.001 0.000 0.227 73 S C 1.570 176.075 174.600 -0.159 0.000 1.026 73 S CA 0.596 58.716 58.200 -0.133 0.000 0.981 73 S CB -0.102 62.990 63.200 -0.179 0.000 0.818 73 S HN 0.307 nan 8.310 nan 0.000 0.472 74 F N 1.237 121.133 119.950 -0.090 0.000 2.456 74 F HA 0.203 4.731 4.527 0.000 0.000 0.298 74 F C 2.364 178.164 175.800 0.001 0.000 1.104 74 F CA 0.523 58.525 58.000 0.004 0.000 1.435 74 F CB -0.155 38.905 39.000 0.100 0.000 1.078 74 F HN 0.078 nan 8.300 nan 0.000 0.546 75 R N 0.451 121.021 120.500 0.117 0.000 2.094 75 R HA -0.157 4.184 4.340 0.001 0.000 0.239 75 R C 2.073 178.382 176.300 0.014 0.000 1.137 75 R CA 1.737 57.874 56.100 0.061 0.000 0.943 75 R CB -0.869 29.442 30.300 0.018 0.000 0.850 75 R HN 0.134 nan 8.270 nan 0.000 0.433 76 V N 0.833 120.726 119.914 -0.035 0.000 2.358 76 V HA -0.203 3.917 4.120 0.001 0.000 0.246 76 V C 1.638 177.663 176.094 -0.114 0.000 1.047 76 V CA 2.012 64.267 62.300 -0.074 0.000 1.035 76 V CB -0.532 31.236 31.823 -0.091 0.000 0.658 76 V HN 0.336 nan 8.190 nan 0.000 0.452 77 D N 0.328 120.647 120.400 -0.136 0.000 2.123 77 D HA -0.157 4.484 4.640 0.001 0.000 0.196 77 D C 2.151 178.357 176.300 -0.157 0.000 0.992 77 D CA 1.263 55.149 54.000 -0.190 0.000 0.833 77 D CB -0.313 40.355 40.800 -0.220 0.000 0.954 77 D HN 0.325 nan 8.370 nan 0.000 0.455 78 L N 0.370 121.580 121.223 -0.021 0.000 2.081 78 L HA -0.188 4.152 4.340 0.001 0.000 0.212 78 L C 2.670 179.507 176.870 -0.055 0.000 1.080 78 L CA 1.186 56.041 54.840 0.025 0.000 0.754 78 L CB -0.195 41.942 42.059 0.130 0.000 0.893 78 L HN -0.006 nan 8.230 nan 0.000 0.433 79 R N -0.830 119.624 120.500 -0.076 0.000 2.066 79 R HA -0.107 4.233 4.340 0.001 0.000 0.232 79 R C 2.278 178.454 176.300 -0.206 0.000 1.131 79 R CA 1.837 57.876 56.100 -0.102 0.000 0.955 79 R CB -0.652 29.601 30.300 -0.078 0.000 0.851 79 R HN 0.351 nan 8.270 nan 0.000 0.432 80 T N 2.162 116.536 114.554 -0.300 0.000 2.665 80 T HA -0.150 4.200 4.350 0.001 0.000 0.268 80 T C 1.908 176.190 174.700 -0.697 0.000 1.035 80 T CA 1.210 62.994 62.100 -0.527 0.000 1.151 80 T CB -0.223 68.265 68.868 -0.633 0.000 0.862 80 T HN 0.163 nan 8.240 nan 0.000 0.438 81 L N 0.393 121.274 121.223 -0.571 0.000 2.131 81 L HA -0.049 4.292 4.340 0.001 0.000 0.210 81 L C 2.458 179.217 176.870 -0.185 0.000 1.092 81 L CA 0.969 55.511 54.840 -0.496 0.000 0.759 81 L CB -0.674 40.947 42.059 -0.730 0.000 0.903 81 L HN 0.300 nan 8.230 nan 0.000 0.435 82 L N -0.435 120.698 121.223 -0.151 0.000 2.079 82 L HA -0.163 4.177 4.340 0.001 0.000 0.210 82 L C 2.508 179.368 176.870 -0.017 0.000 1.081 82 L CA 1.442 56.253 54.840 -0.047 0.000 0.752 82 L CB -0.934 41.100 42.059 -0.042 0.000 0.896 82 L HN 0.322 nan 8.230 nan 0.000 0.433 83 G N -1.982 106.765 108.800 -0.089 0.000 2.603 83 G HA2 -0.168 3.792 3.960 0.001 0.000 0.214 83 G HA3 -0.168 3.792 3.960 0.001 0.000 0.214 83 G C 1.278 176.213 174.900 0.060 0.000 1.140 83 G CA -0.037 45.044 45.100 -0.031 0.000 0.800 83 G HN 0.162 nan 8.290 nan 0.000 0.533 84 Y N -0.000 120.206 120.300 -0.156 0.000 2.184 84 Y HA 0.081 4.632 4.550 0.000 0.000 0.290 84 Y C 2.028 177.740 175.900 -0.314 0.000 1.129 84 Y CA -0.103 57.824 58.100 -0.288 0.000 1.144 84 Y CB -0.680 37.506 38.460 -0.458 0.000 0.995 84 Y HN 0.260 nan 8.280 nan 0.000 0.513 85 Y N -0.234 120.143 120.300 0.130 0.000 2.466 85 Y HA 0.094 4.644 4.550 0.001 0.000 0.272 85 Y C 1.045 176.983 175.900 0.064 0.000 1.169 85 Y CA 0.020 58.178 58.100 0.097 0.000 1.285 85 Y CB -0.671 37.866 38.460 0.129 0.000 1.078 85 Y HN 0.179 nan 8.280 nan 0.000 0.523 86 N N 0.107 118.897 118.700 0.151 0.000 2.741 86 N HA -0.244 4.496 4.740 0.001 0.000 0.251 86 N C -0.321 175.250 175.510 0.102 0.000 1.112 86 N CA 0.491 53.602 53.050 0.100 0.000 0.750 86 N CB -0.580 37.958 38.487 0.085 0.000 1.119 86 N HN 0.458 nan 8.380 nan 0.000 0.561 87 Q N 0.061 119.930 119.800 0.116 0.000 2.443 87 Q HA 0.300 4.640 4.340 0.001 0.000 0.232 87 Q C 0.528 176.576 176.000 0.080 0.000 1.026 87 Q CA 0.031 55.892 55.803 0.098 0.000 0.924 87 Q CB 0.869 29.642 28.738 0.058 0.000 1.256 87 Q HN 0.334 nan 8.270 nan 0.000 0.519 88 S N 0.308 116.069 115.700 0.100 0.000 2.592 88 S HA 0.042 4.512 4.470 0.001 0.000 0.271 88 S C 0.816 175.472 174.600 0.093 0.000 1.326 88 S CA -0.503 57.748 58.200 0.085 0.000 1.024 88 S CB 0.808 64.056 63.200 0.080 0.000 0.921 88 S HN 0.769 nan 8.310 nan 0.000 0.527 89 K N 1.724 122.164 120.400 0.067 0.000 2.515 89 K HA 0.057 4.378 4.320 0.001 0.000 0.196 89 K C 0.878 177.523 176.600 0.074 0.000 1.038 89 K CA 1.106 57.430 56.287 0.062 0.000 0.967 89 K CB -0.482 32.041 32.500 0.039 0.000 0.780 89 K HN 0.709 nan 8.250 nan 0.000 0.483 90 G N 0.712 109.561 108.800 0.081 0.000 4.110 90 G HA2 0.296 4.256 3.960 0.001 0.000 0.292 90 G HA3 0.296 4.256 3.960 0.001 0.000 0.292 90 G C -0.019 174.920 174.900 0.065 0.000 1.020 90 G CA -0.184 44.956 45.100 0.067 0.000 0.808 90 G HN 0.344 nan 8.290 nan 0.000 0.474 91 G N -0.178 108.685 108.800 0.104 0.000 2.521 91 G HA2 0.485 4.446 3.960 0.001 0.000 0.323 91 G HA3 0.485 4.446 3.960 0.001 0.000 0.323 91 G C -0.468 174.415 174.900 -0.028 0.000 1.211 91 G CA -0.300 44.818 45.100 0.030 0.000 0.979 91 G HN 0.214 nan 8.290 nan 0.000 0.490 92 S N -0.747 114.811 115.700 -0.238 0.000 2.541 92 S HA 0.637 5.107 4.470 0.001 0.000 0.283 92 S C -0.667 173.570 174.600 -0.604 0.000 1.196 92 S CA -0.671 57.390 58.200 -0.233 0.000 1.062 92 S CB 0.344 63.458 63.200 -0.143 0.000 1.009 92 S HN 0.568 nan 8.310 nan 0.000 0.502 93 H N 0.953 120.028 119.070 0.008 0.000 3.008 93 H HA 0.466 5.023 4.556 0.001 0.000 0.354 93 H C -1.060 174.279 175.328 0.018 0.000 1.252 93 H CA -0.581 55.446 56.048 -0.035 0.000 1.117 93 H CB 1.823 31.608 29.762 0.037 0.000 1.857 93 H HN 0.541 nan 8.280 nan 0.000 0.547 94 T N 1.915 116.534 114.554 0.108 0.000 2.952 94 T HA 0.515 4.865 4.350 0.001 0.000 0.305 94 T C -0.095 174.740 174.700 0.224 0.000 1.064 94 T CA -0.549 61.626 62.100 0.126 0.000 1.008 94 T CB 1.450 70.344 68.868 0.043 0.000 1.078 94 T HN 0.289 nan 8.240 nan 0.000 0.459 95 I N 2.542 123.272 120.570 0.267 0.000 2.509 95 I HA 0.479 4.649 4.170 0.001 0.000 0.293 95 I C -0.365 175.877 176.117 0.209 0.000 1.020 95 I CA -0.716 60.782 61.300 0.329 0.000 1.088 95 I CB 2.137 40.404 38.000 0.444 0.000 1.267 95 I HN 0.449 nan 8.210 nan 0.000 0.430 96 Q N 4.432 124.347 119.800 0.192 0.000 2.397 96 Q HA 0.770 5.110 4.340 0.001 0.000 0.275 96 Q C -1.580 174.433 176.000 0.021 0.000 1.090 96 Q CA -0.853 54.998 55.803 0.079 0.000 0.809 96 Q CB 3.620 32.407 28.738 0.082 0.000 1.362 96 Q HN 0.362 nan 8.270 nan 0.000 0.431 97 V N 2.240 122.093 119.914 -0.103 0.000 2.841 97 V HA 0.594 4.714 4.120 0.001 0.000 0.310 97 V C -0.848 175.120 176.094 -0.211 0.000 1.090 97 V CA -0.687 61.467 62.300 -0.243 0.000 0.930 97 V CB 2.055 33.641 31.823 -0.396 0.000 1.014 97 V HN 0.636 nan 8.190 nan 0.000 0.425 98 I N 2.546 122.992 120.570 -0.206 0.000 2.465 98 I HA 0.720 4.891 4.170 0.001 0.000 0.291 98 I C -0.358 175.727 176.117 -0.054 0.000 1.014 98 I CA -0.187 60.948 61.300 -0.275 0.000 1.093 98 I CB 2.173 39.929 38.000 -0.407 0.000 1.267 98 I HN 0.622 nan 8.210 nan 0.000 0.431 99 S N 3.105 118.777 115.700 -0.047 0.000 2.546 99 S HA 0.974 5.445 4.470 0.001 0.000 0.274 99 S C -0.284 174.193 174.600 -0.205 0.000 1.121 99 S CA -0.852 57.269 58.200 -0.131 0.000 0.887 99 S CB 2.541 65.768 63.200 0.046 0.000 1.094 99 S HN 1.075 nan 8.310 nan 0.000 0.474 100 G N -0.270 108.174 108.800 -0.593 0.000 2.322 100 G HA2 0.519 4.479 3.960 0.001 0.000 0.295 100 G HA3 0.519 4.479 3.960 0.001 0.000 0.295 100 G C -1.214 173.484 174.900 -0.336 0.000 1.369 100 G CA -0.071 44.845 45.100 -0.308 0.000 0.821 100 G HN 1.528 nan 8.290 nan 0.000 0.536 101 C N -1.189 118.124 119.300 0.023 0.000 2.802 101 C HA 0.929 5.389 4.460 0.001 0.000 0.307 101 C C -0.523 174.602 174.990 0.225 0.000 1.222 101 C CA -0.960 58.127 59.018 0.116 0.000 1.580 101 C CB 1.385 29.159 27.740 0.055 0.000 2.119 101 C HN 0.898 nan 8.230 nan 0.000 0.479 102 E N 1.101 121.437 120.200 0.225 0.000 2.176 102 E HA 0.668 5.018 4.350 0.001 0.000 0.267 102 E C -1.182 175.491 176.600 0.122 0.000 0.893 102 E CA -0.434 56.075 56.400 0.182 0.000 0.761 102 E CB 2.181 31.981 29.700 0.166 0.000 1.133 102 E HN 0.650 nan 8.360 nan 0.000 0.409 103 V N 2.448 122.431 119.914 0.115 0.000 2.555 103 V HA 0.511 4.631 4.120 0.001 0.000 0.302 103 V C 0.661 176.799 176.094 0.072 0.000 1.038 103 V CA -0.806 61.550 62.300 0.093 0.000 0.887 103 V CB 1.893 33.781 31.823 0.108 0.000 0.991 103 V HN 0.804 nan 8.190 nan 0.000 0.434 104 G N 1.922 110.751 108.800 0.048 0.000 2.636 104 G HA2 0.291 4.251 3.960 0.001 0.000 0.246 104 G HA3 0.291 4.251 3.960 0.001 0.000 0.246 104 G C 1.184 176.106 174.900 0.038 0.000 1.216 104 G CA 0.354 45.468 45.100 0.024 0.000 0.854 104 G HN 0.989 nan 8.290 nan 0.000 0.572 105 S N 0.186 115.889 115.700 0.005 0.000 2.400 105 S HA -0.209 4.262 4.470 0.001 0.000 0.232 105 S C 1.633 176.255 174.600 0.036 0.000 1.025 105 S CA 1.716 59.929 58.200 0.021 0.000 0.993 105 S CB -0.252 62.939 63.200 -0.015 0.000 0.808 105 S HN 0.739 nan 8.310 nan 0.000 0.478 106 D N 1.014 121.426 120.400 0.020 0.000 2.378 106 D HA 0.156 4.797 4.640 0.001 0.000 0.227 106 D C 1.492 177.804 176.300 0.020 0.000 1.012 106 D CA 0.780 54.790 54.000 0.016 0.000 0.905 106 D CB -0.927 39.878 40.800 0.008 0.000 0.895 106 D HN 0.648 nan 8.370 nan 0.000 0.532 107 G N 0.266 109.087 108.800 0.035 0.000 2.205 107 G HA2 -0.350 3.611 3.960 0.001 0.000 0.261 107 G HA3 -0.350 3.611 3.960 0.001 0.000 0.261 107 G C 0.452 175.368 174.900 0.026 0.000 0.980 107 G CA 0.107 45.227 45.100 0.033 0.000 0.632 107 G HN 0.511 nan 8.290 nan 0.000 0.533 108 R N -0.090 120.423 120.500 0.021 0.000 2.643 108 R HA 0.435 4.775 4.340 0.001 0.000 0.270 108 R C 0.552 176.869 176.300 0.028 0.000 1.061 108 R CA -0.528 55.584 56.100 0.018 0.000 1.107 108 R CB 0.446 30.754 30.300 0.013 0.000 0.999 108 R HN 0.345 nan 8.270 nan 0.000 0.460 109 L N 3.789 125.028 121.223 0.026 0.000 2.410 109 L HA 0.063 4.403 4.340 0.001 0.000 0.273 109 L C 0.381 177.275 176.870 0.039 0.000 1.152 109 L CA 0.655 55.517 54.840 0.037 0.000 0.855 109 L CB 0.646 42.724 42.059 0.031 0.000 1.129 109 L HN 0.690 nan 8.230 nan 0.000 0.463 110 L N 3.587 124.841 121.223 0.052 0.000 2.362 110 L HA 0.325 4.665 4.340 0.001 0.000 0.204 110 L C 0.558 177.464 176.870 0.059 0.000 1.060 110 L CA 0.005 54.872 54.840 0.045 0.000 0.827 110 L CB 0.173 42.257 42.059 0.040 0.000 1.027 110 L HN 0.748 nan 8.230 nan 0.000 0.474 111 R N -0.118 120.440 120.500 0.096 0.000 2.542 111 R HA 0.438 4.779 4.340 0.001 0.000 0.284 111 R C -0.940 175.495 176.300 0.225 0.000 1.167 111 R CA -0.321 55.861 56.100 0.136 0.000 1.000 111 R CB 1.355 31.723 30.300 0.112 0.000 1.229 111 R HN 0.012 nan 8.270 nan 0.000 0.416 112 G N 3.021 111.934 108.800 0.189 0.000 2.410 112 G HA2 0.615 4.576 3.960 0.001 0.000 0.330 112 G HA3 0.615 4.576 3.960 0.001 0.000 0.330 112 G C -1.443 173.630 174.900 0.287 0.000 1.142 112 G CA -0.499 44.708 45.100 0.177 0.000 0.902 112 G HN 0.655 nan 8.290 nan 0.000 0.491 113 Y N -1.862 118.495 120.300 0.096 0.000 2.713 113 Y HA 0.750 5.301 4.550 0.001 0.000 0.335 113 Y C -0.998 174.990 175.900 0.147 0.000 1.222 113 Y CA -1.420 56.740 58.100 0.100 0.000 1.061 113 Y CB 1.632 40.144 38.460 0.086 0.000 1.314 113 Y HN 0.658 nan 8.280 nan 0.000 0.453 114 Q N 1.811 121.782 119.800 0.284 0.000 2.443 114 Q HA 0.362 4.703 4.340 0.001 0.000 0.241 114 Q C -2.250 173.991 176.000 0.402 0.000 0.880 114 Q CA -0.539 55.423 55.803 0.265 0.000 0.974 114 Q CB 1.937 30.848 28.738 0.288 0.000 1.482 114 Q HN 0.820 nan 8.270 nan 0.000 0.448 115 Q N 2.668 122.660 119.800 0.319 0.000 2.375 115 Q HA 0.439 4.779 4.340 0.001 0.000 0.271 115 Q C -1.498 174.676 176.000 0.290 0.000 1.074 115 Q CA -0.729 55.285 55.803 0.352 0.000 0.808 115 Q CB 2.461 31.353 28.738 0.257 0.000 1.327 115 Q HN 0.578 nan 8.270 nan 0.000 0.441 116 Y N -0.025 120.465 120.300 0.316 0.000 2.429 116 Y HA 0.649 5.199 4.550 0.000 0.000 0.342 116 Y C -0.325 175.757 175.900 0.305 0.000 1.004 116 Y CA -0.632 57.656 58.100 0.314 0.000 1.075 116 Y CB 2.284 40.970 38.460 0.377 0.000 1.214 116 Y HN 0.696 nan 8.280 nan 0.000 0.455 117 A N 2.634 125.697 122.820 0.404 0.000 2.371 117 A HA 0.610 4.930 4.320 0.001 0.000 0.311 117 A C -2.316 175.484 177.584 0.359 0.000 1.068 117 A CA -0.628 51.618 52.037 0.348 0.000 0.744 117 A CB 0.793 19.926 19.000 0.222 0.000 1.239 117 A HN 0.617 nan 8.150 nan 0.000 0.435 118 Y N 1.727 122.134 120.300 0.179 0.000 2.331 118 Y HA 0.397 4.947 4.550 0.001 0.000 0.338 118 Y C 0.030 175.973 175.900 0.073 0.000 0.976 118 Y CA -0.798 57.352 58.100 0.083 0.000 1.137 118 Y CB 0.840 39.308 38.460 0.014 0.000 1.172 118 Y HN 0.901 nan 8.280 nan 0.000 0.478 119 D N 4.454 124.693 120.400 -0.268 0.000 2.751 119 D HA -0.196 4.444 4.640 0.001 0.000 0.233 119 D C 1.194 177.439 176.300 -0.092 0.000 1.149 119 D CA 1.846 55.680 54.000 -0.277 0.000 0.682 119 D CB -1.151 39.358 40.800 -0.486 0.000 1.068 119 D HN 1.192 nan 8.370 nan 0.000 0.429 120 G N -1.932 106.870 108.800 0.003 0.000 2.179 120 G HA2 -0.357 3.603 3.960 0.001 0.000 0.260 120 G HA3 -0.357 3.603 3.960 0.001 0.000 0.260 120 G C 0.509 175.447 174.900 0.063 0.000 0.977 120 G CA 0.408 45.530 45.100 0.035 0.000 0.641 120 G HN 0.608 nan 8.290 nan 0.000 0.533 121 C N 1.883 121.234 119.300 0.086 0.000 2.355 121 C HA 0.577 5.037 4.460 0.001 0.000 0.332 121 C C 0.338 175.448 174.990 0.200 0.000 1.255 121 C CA -1.449 57.642 59.018 0.121 0.000 1.792 121 C CB 1.129 28.930 27.740 0.103 0.000 2.300 121 C HN 0.465 nan 8.230 nan 0.000 0.515 122 D N 0.669 121.178 120.400 0.182 0.000 2.525 122 D HA -0.043 4.597 4.640 0.001 0.000 0.235 122 D C -0.022 176.452 176.300 0.290 0.000 1.137 122 D CA 0.787 54.923 54.000 0.226 0.000 0.868 122 D CB 0.827 41.727 40.800 0.167 0.000 1.180 122 D HN 0.783 nan 8.370 nan 0.000 0.465 123 Y N 2.410 122.835 120.300 0.207 0.000 2.697 123 Y HA 0.352 4.902 4.550 0.000 0.000 0.268 123 Y C 0.165 176.141 175.900 0.126 0.000 1.092 123 Y CA 0.020 58.233 58.100 0.189 0.000 1.304 123 Y CB 0.762 39.360 38.460 0.231 0.000 1.446 123 Y HN 0.430 nan 8.280 nan 0.000 0.491 124 I N 0.447 121.176 120.570 0.265 0.000 3.004 124 I HA 0.683 4.854 4.170 0.001 0.000 0.305 124 I C -1.855 174.503 176.117 0.402 0.000 1.312 124 I CA -0.999 60.397 61.300 0.160 0.000 0.992 124 I CB 2.159 40.128 38.000 -0.051 0.000 1.282 124 I HN 0.149 nan 8.210 nan 0.000 0.449 125 A N 5.090 128.173 122.820 0.438 0.000 2.572 125 A HA 0.695 5.016 4.320 0.001 0.000 0.295 125 A C -1.997 175.926 177.584 0.566 0.000 1.072 125 A CA -0.532 51.801 52.037 0.493 0.000 0.691 125 A CB 1.671 20.857 19.000 0.310 0.000 1.291 125 A HN 0.685 nan 8.150 nan 0.000 0.404 126 L N 1.507 122.986 121.223 0.426 0.000 2.290 126 L HA 0.394 4.735 4.340 0.001 0.000 0.284 126 L C 0.099 176.980 176.870 0.017 0.000 1.078 126 L CA 0.069 54.917 54.840 0.013 0.000 0.815 126 L CB 0.245 42.198 42.059 -0.177 0.000 1.162 126 L HN 0.770 nan 8.230 nan 0.000 0.435 127 N N 2.297 120.960 118.700 -0.061 0.000 2.399 127 N HA 0.054 4.795 4.740 0.001 0.000 0.250 127 N C 0.402 175.897 175.510 -0.025 0.000 1.272 127 N CA -0.255 52.787 53.050 -0.014 0.000 0.928 127 N CB 0.582 39.057 38.487 -0.019 0.000 1.158 127 N HN 0.640 nan 8.380 nan 0.000 0.463 128 E N 0.608 120.810 120.200 0.005 0.000 2.160 128 E HA -0.239 4.112 4.350 0.001 0.000 0.195 128 E C 0.892 177.489 176.600 -0.006 0.000 0.991 128 E CA 1.205 57.613 56.400 0.013 0.000 0.810 128 E CB -0.538 29.171 29.700 0.015 0.000 0.742 128 E HN 0.703 nan 8.360 nan 0.000 0.466 129 D N 1.541 121.928 120.400 -0.023 0.000 2.392 129 D HA -0.144 4.496 4.640 0.001 0.000 0.228 129 D C 0.941 177.209 176.300 -0.054 0.000 1.003 129 D CA 0.209 54.191 54.000 -0.030 0.000 0.917 129 D CB -0.197 40.585 40.800 -0.030 0.000 0.890 129 D HN 0.263 nan 8.370 nan 0.000 0.532 130 L N -2.091 119.083 121.223 -0.082 0.000 4.884 130 L HA -0.335 4.006 4.340 0.001 0.000 0.430 130 L C 1.164 177.936 176.870 -0.164 0.000 1.087 130 L CA 1.353 56.125 54.840 -0.114 0.000 1.033 130 L CB -1.291 40.736 42.059 -0.053 0.000 2.030 130 L HN 0.204 nan 8.230 nan 0.000 0.762 131 K N -0.901 119.399 120.400 -0.167 0.000 2.399 131 K HA 0.155 4.475 4.320 0.001 0.000 0.196 131 K C 0.787 177.256 176.600 -0.218 0.000 1.117 131 K CA 1.077 57.274 56.287 -0.150 0.000 0.965 131 K CB 0.818 33.276 32.500 -0.070 0.000 0.983 131 K HN 0.493 nan 8.250 nan 0.000 0.531 132 T N -2.059 112.331 114.554 -0.273 0.000 2.901 132 T HA 0.553 4.903 4.350 0.001 0.000 0.293 132 T C -1.351 173.150 174.700 -0.332 0.000 1.084 132 T CA -0.940 61.028 62.100 -0.221 0.000 1.008 132 T CB 1.177 70.025 68.868 -0.034 0.000 1.170 132 T HN 0.076 nan 8.240 nan 0.000 0.509 133 W N 0.162 121.522 121.300 0.099 0.000 2.666 133 W HA 0.593 5.253 4.660 -0.000 0.000 0.334 133 W C -0.342 176.216 176.519 0.064 0.000 1.051 133 W CA -0.744 56.669 57.345 0.113 0.000 1.224 133 W CB 1.912 31.460 29.460 0.147 0.000 1.405 133 W HN 0.583 nan 8.180 nan 0.000 0.513 134 T N 2.579 117.317 114.554 0.307 0.000 2.758 134 T HA 0.624 4.974 4.350 0.001 0.000 0.285 134 T C -0.134 174.641 174.700 0.125 0.000 0.981 134 T CA -0.421 61.782 62.100 0.171 0.000 0.965 134 T CB 0.730 69.673 68.868 0.125 0.000 0.927 134 T HN 0.494 nan 8.240 nan 0.000 0.448 135 A N 2.176 125.013 122.820 0.028 0.000 2.301 135 A HA 0.743 5.063 4.320 0.001 0.000 0.312 135 A C 1.247 178.779 177.584 -0.086 0.000 1.182 135 A CA -0.565 51.410 52.037 -0.103 0.000 0.826 135 A CB 0.532 19.415 19.000 -0.195 0.000 1.134 135 A HN 0.951 nan 8.150 nan 0.000 0.501 136 A N 1.589 124.339 122.820 -0.117 0.000 2.132 136 A HA 0.400 4.720 4.320 0.001 0.000 0.213 136 A C 0.578 178.138 177.584 -0.040 0.000 1.154 136 A CA 1.458 53.472 52.037 -0.039 0.000 0.753 136 A CB -0.291 18.722 19.000 0.021 0.000 0.826 136 A HN 0.997 nan 8.150 nan 0.000 0.469 137 D N -4.252 116.086 120.400 -0.105 0.000 2.851 137 D HA 0.166 4.806 4.640 0.001 0.000 0.339 137 D C 0.473 176.692 176.300 -0.134 0.000 1.347 137 D CA -0.610 53.357 54.000 -0.056 0.000 0.888 137 D CB -0.350 40.490 40.800 0.065 0.000 1.431 137 D HN -0.154 nan 8.370 nan 0.000 0.509 138 M N -0.195 119.344 119.600 -0.103 0.000 2.319 138 M HA 0.061 4.541 4.480 0.001 0.000 0.265 138 M C 1.790 177.904 176.300 -0.311 0.000 1.068 138 M CA 1.592 56.786 55.300 -0.177 0.000 1.118 138 M CB -0.457 32.065 32.600 -0.130 0.000 1.395 138 M HN 0.638 nan 8.290 nan 0.000 0.435 139 A N 0.027 122.629 122.820 -0.364 0.000 1.898 139 A HA 0.083 4.403 4.320 0.001 0.000 0.214 139 A C 2.271 179.564 177.584 -0.485 0.000 1.183 139 A CA 1.480 53.198 52.037 -0.531 0.000 0.622 139 A CB -0.702 17.864 19.000 -0.723 0.000 0.824 139 A HN 0.462 nan 8.150 nan 0.000 0.444 140 A N -0.477 121.969 122.820 -0.623 0.000 2.070 140 A HA 0.012 4.332 4.320 0.001 0.000 0.220 140 A C 2.084 179.326 177.584 -0.569 0.000 1.159 140 A CA 1.242 52.692 52.037 -0.978 0.000 0.656 140 A CB -0.527 17.685 19.000 -1.312 0.000 0.800 140 A HN 0.476 nan 8.150 nan 0.000 0.453 141 L N -0.590 120.379 121.223 -0.422 0.000 2.141 141 L HA -0.163 4.177 4.340 0.001 0.000 0.209 141 L C 2.330 179.012 176.870 -0.314 0.000 1.094 141 L CA 1.009 55.667 54.840 -0.303 0.000 0.763 141 L CB -0.307 41.612 42.059 -0.233 0.000 0.908 141 L HN 0.439 nan 8.230 nan 0.000 0.437 142 I N -1.090 119.219 120.570 -0.435 0.000 2.113 142 I HA -0.305 3.865 4.170 0.001 0.000 0.238 142 I C 2.435 178.335 176.117 -0.363 0.000 1.070 142 I CA 1.607 62.641 61.300 -0.443 0.000 1.332 142 I CB -0.761 36.755 38.000 -0.807 0.000 1.044 142 I HN 0.167 nan 8.210 nan 0.000 0.402 143 T N 0.934 115.212 114.554 -0.460 0.000 2.653 143 T HA -0.318 4.032 4.350 0.001 0.000 0.268 143 T C 1.887 176.084 174.700 -0.839 0.000 1.035 143 T CA 2.252 63.949 62.100 -0.672 0.000 1.154 143 T CB -0.343 68.081 68.868 -0.740 0.000 0.862 143 T HN 0.374 nan 8.240 nan 0.000 0.441 144 K N 0.139 120.171 120.400 -0.614 0.000 2.026 144 K HA -0.222 4.099 4.320 0.001 0.000 0.208 144 K C 2.252 178.744 176.600 -0.181 0.000 1.048 144 K CA 1.953 57.979 56.287 -0.436 0.000 0.929 144 K CB -0.346 32.010 32.500 -0.240 0.000 0.713 144 K HN 0.542 nan 8.250 nan 0.000 0.439 145 H N 0.851 119.802 119.070 -0.200 0.000 2.319 145 H HA -0.141 4.415 4.556 0.001 0.000 0.299 145 H C 2.104 177.394 175.328 -0.064 0.000 1.092 145 H CA 2.516 58.503 56.048 -0.101 0.000 1.302 145 H CB -0.041 29.649 29.762 -0.120 0.000 1.373 145 H HN 0.297 nan 8.280 nan 0.000 0.497 146 K N -0.497 119.815 120.400 -0.147 0.000 2.032 146 K HA -0.186 4.135 4.320 0.001 0.000 0.209 146 K C 1.735 178.346 176.600 0.018 0.000 1.048 146 K CA 1.716 57.937 56.287 -0.111 0.000 0.927 146 K CB -0.335 32.135 32.500 -0.050 0.000 0.712 146 K HN 0.355 nan 8.250 nan 0.000 0.441 147 W N 1.911 123.068 121.300 -0.239 0.000 2.425 147 W HA -0.040 4.621 4.660 0.002 0.000 0.277 147 W C 1.763 178.248 176.519 -0.057 0.000 1.231 147 W CA 0.707 57.920 57.345 -0.220 0.000 1.248 147 W CB -0.458 28.690 29.460 -0.520 0.000 1.117 147 W HN 0.324 nan 8.180 nan 0.000 0.568 148 E N -0.439 119.847 120.200 0.143 0.000 2.046 148 E HA -0.194 4.156 4.350 0.001 0.000 0.190 148 E C 2.131 178.749 176.600 0.029 0.000 0.982 148 E CA 0.908 57.389 56.400 0.135 0.000 0.800 148 E CB -0.289 29.467 29.700 0.094 0.000 0.756 148 E HN 0.019 nan 8.360 nan 0.000 0.449 149 Q N 0.251 119.993 119.800 -0.097 0.000 2.152 149 Q HA -0.125 4.215 4.340 0.001 0.000 0.206 149 Q C 1.867 177.851 176.000 -0.027 0.000 0.985 149 Q CA 1.538 57.281 55.803 -0.100 0.000 0.863 149 Q CB -0.374 28.239 28.738 -0.207 0.000 0.904 149 Q HN 0.247 nan 8.270 nan 0.000 0.422 150 A N -0.619 122.203 122.820 0.003 0.000 2.238 150 A HA 0.334 4.655 4.320 0.001 0.000 0.208 150 A C 1.384 178.981 177.584 0.021 0.000 1.177 150 A CA 0.777 52.822 52.037 0.012 0.000 0.804 150 A CB -0.440 18.571 19.000 0.017 0.000 0.823 150 A HN 0.393 nan 8.150 nan 0.000 0.482 151 G N 0.351 109.182 108.800 0.051 0.000 2.296 151 G HA2 -0.386 3.574 3.960 0.001 0.000 0.282 151 G HA3 -0.386 3.574 3.960 0.001 0.000 0.282 151 G C 0.699 175.640 174.900 0.069 0.000 1.014 151 G CA 1.110 46.249 45.100 0.065 0.000 0.812 151 G HN 0.702 nan 8.290 nan 0.000 0.508 152 E N 0.229 120.475 120.200 0.076 0.000 2.219 152 E HA 0.006 4.356 4.350 0.001 0.000 0.198 152 E C 2.569 179.236 176.600 0.112 0.000 0.998 152 E CA 2.363 58.758 56.400 -0.007 0.000 0.818 152 E CB -0.600 28.938 29.700 -0.271 0.000 0.741 152 E HN 1.012 nan 8.360 nan 0.000 0.477 153 A N 0.516 123.486 122.820 0.250 0.000 2.014 153 A HA -0.147 4.174 4.320 0.001 0.000 0.218 153 A C 1.929 179.527 177.584 0.023 0.000 1.163 153 A CA 1.386 53.494 52.037 0.118 0.000 0.652 153 A CB -0.453 18.515 19.000 -0.053 0.000 0.808 153 A HN 0.413 nan 8.150 nan 0.000 0.449 154 E N -0.503 119.716 120.200 0.032 0.000 2.150 154 E HA -0.180 4.170 4.350 0.001 0.000 0.193 154 E C 2.189 178.800 176.600 0.019 0.000 0.985 154 E CA 1.015 57.424 56.400 0.015 0.000 0.814 154 E CB -0.178 29.532 29.700 0.016 0.000 0.752 154 E HN 0.610 nan 8.360 nan 0.000 0.466 155 R N 0.669 121.178 120.500 0.015 0.000 2.092 155 R HA -0.129 4.212 4.340 0.001 0.000 0.231 155 R C 2.278 178.601 176.300 0.038 0.000 1.119 155 R CA 0.724 56.829 56.100 0.009 0.000 0.970 155 R CB -0.097 30.185 30.300 -0.030 0.000 0.864 155 R HN 0.123 nan 8.270 nan 0.000 0.440 156 L N 1.184 122.430 121.223 0.039 0.000 2.056 156 L HA -0.103 4.238 4.340 0.001 0.000 0.207 156 L C 2.355 179.286 176.870 0.101 0.000 1.078 156 L CA 1.675 56.563 54.840 0.080 0.000 0.749 156 L CB -0.638 41.465 42.059 0.073 0.000 0.901 156 L HN 0.102 nan 8.230 nan 0.000 0.433 157 R N -0.748 119.775 120.500 0.038 0.000 2.103 157 R HA -0.243 4.098 4.340 0.001 0.000 0.234 157 R C 2.192 178.521 176.300 0.049 0.000 1.132 157 R CA 1.866 57.981 56.100 0.025 0.000 0.925 157 R CB -0.652 29.647 30.300 -0.001 0.000 0.842 157 R HN 0.502 nan 8.270 nan 0.000 0.430 158 A N 0.265 123.117 122.820 0.053 0.000 1.896 158 A HA -0.301 4.020 4.320 0.001 0.000 0.220 158 A C 2.078 179.715 177.584 0.089 0.000 1.206 158 A CA 1.995 54.067 52.037 0.059 0.000 0.647 158 A CB -1.226 17.807 19.000 0.055 0.000 0.828 158 A HN 0.685 nan 8.150 nan 0.000 0.455 159 Y N 0.391 120.693 120.300 0.003 0.000 2.128 159 Y HA -0.182 4.367 4.550 -0.000 0.000 0.284 159 Y C 1.975 177.894 175.900 0.031 0.000 1.154 159 Y CA 2.074 60.181 58.100 0.011 0.000 1.149 159 Y CB -0.347 38.106 38.460 -0.011 0.000 0.976 159 Y HN 0.229 nan 8.280 nan 0.000 0.505 160 L N -0.213 121.000 121.223 -0.016 0.000 2.109 160 L HA -0.148 4.193 4.340 0.001 0.000 0.207 160 L C 2.276 179.083 176.870 -0.105 0.000 1.086 160 L CA 1.660 56.431 54.840 -0.116 0.000 0.760 160 L CB -0.424 41.650 42.059 0.024 0.000 0.910 160 L HN 0.221 nan 8.230 nan 0.000 0.437 161 E N -0.660 119.513 120.200 -0.046 0.000 2.318 161 E HA -0.016 4.334 4.350 0.001 0.000 0.193 161 E C 1.691 178.274 176.600 -0.029 0.000 0.998 161 E CA 0.526 56.911 56.400 -0.025 0.000 0.859 161 E CB 0.254 29.951 29.700 -0.005 0.000 0.812 161 E HN 0.504 nan 8.360 nan 0.000 0.492 162 G N -0.041 108.735 108.800 -0.040 0.000 2.529 162 G HA2 -0.075 3.885 3.960 0.001 0.000 0.220 162 G HA3 -0.075 3.885 3.960 0.001 0.000 0.220 162 G C 1.326 176.219 174.900 -0.011 0.000 1.976 162 G CA 0.495 45.587 45.100 -0.014 0.000 0.789 162 G HN 0.061 nan 8.290 nan 0.000 0.695 163 T N 0.747 115.304 114.554 0.005 0.000 2.565 163 T HA -0.304 4.047 4.350 0.001 0.000 0.265 163 T C 2.274 177.018 174.700 0.072 0.000 1.082 163 T CA 1.772 63.940 62.100 0.112 0.000 1.173 163 T CB -0.942 67.972 68.868 0.076 0.000 0.864 163 T HN 0.317 nan 8.240 nan 0.000 0.425 164 C N 0.808 119.939 119.300 -0.282 0.000 2.376 164 C HA -0.104 4.356 4.460 0.001 0.000 0.275 164 C C 2.916 177.931 174.990 0.041 0.000 1.200 164 C CA 0.987 59.897 59.018 -0.181 0.000 1.756 164 C CB -1.276 26.220 27.740 -0.406 0.000 2.050 164 C HN 0.454 nan 8.230 nan 0.000 0.460 165 V N 0.223 120.134 119.914 -0.005 0.000 2.307 165 V HA -0.194 3.926 4.120 0.001 0.000 0.245 165 V C 2.269 178.373 176.094 0.017 0.000 1.045 165 V CA 2.297 64.611 62.300 0.024 0.000 1.024 165 V CB -0.753 31.071 31.823 0.002 0.000 0.651 165 V HN 0.605 nan 8.190 nan 0.000 0.449 166 E N -1.199 118.999 120.200 -0.002 0.000 2.106 166 E HA -0.230 4.121 4.350 0.001 0.000 0.192 166 E C 1.992 178.471 176.600 -0.202 0.000 0.984 166 E CA 1.559 57.897 56.400 -0.104 0.000 0.806 166 E CB -0.192 29.434 29.700 -0.124 0.000 0.750 166 E HN 0.721 nan 8.360 nan 0.000 0.458 167 W N 0.448 121.692 121.300 -0.095 0.000 2.584 167 W HA 0.009 4.669 4.660 -0.001 0.000 0.264 167 W C 1.947 178.334 176.519 -0.220 0.000 1.264 167 W CA -0.064 57.154 57.345 -0.211 0.000 1.306 167 W CB -0.154 29.251 29.460 -0.091 0.000 1.110 167 W HN 0.110 nan 8.180 nan 0.000 0.606 168 L N 1.802 123.130 121.223 0.175 0.000 1.976 168 L HA -0.113 4.228 4.340 0.001 0.000 0.209 168 L C 2.087 178.975 176.870 0.030 0.000 1.071 168 L CA 1.849 56.798 54.840 0.182 0.000 0.746 168 L CB -1.012 41.138 42.059 0.152 0.000 0.890 168 L HN 0.055 nan 8.230 nan 0.000 0.432 169 R N -0.727 119.750 120.500 -0.039 0.000 4.160 169 R HA 0.052 4.393 4.340 0.001 0.000 0.216 169 R C 1.188 177.402 176.300 -0.144 0.000 2.009 169 R CA 0.434 56.479 56.100 -0.091 0.000 1.664 169 R CB -0.374 29.881 30.300 -0.076 0.000 1.216 169 R HN 0.372 nan 8.270 nan 0.000 0.648 170 R N -1.143 119.265 120.500 -0.154 0.000 3.001 170 R HA 0.057 4.397 4.340 0.001 0.000 0.160 170 R C 0.576 176.847 176.300 -0.048 0.000 0.830 170 R CA 0.051 56.028 56.100 -0.205 0.000 1.363 170 R CB -0.022 30.013 30.300 -0.441 0.000 1.669 170 R HN 0.241 nan 8.270 nan 0.000 0.553 171 Y N 1.439 121.839 120.300 0.166 0.000 2.421 171 Y HA -0.019 4.532 4.550 0.001 0.000 0.292 171 Y C 2.170 178.078 175.900 0.012 0.000 1.136 171 Y CA 0.740 59.024 58.100 0.307 0.000 1.255 171 Y CB -0.201 38.455 38.460 0.328 0.000 0.991 171 Y HN 0.017 nan 8.280 nan 0.000 0.552 172 L N -0.309 120.917 121.223 0.004 0.000 2.072 172 L HA -0.208 4.132 4.340 0.001 0.000 0.205 172 L C 2.477 179.213 176.870 -0.224 0.000 1.079 172 L CA 1.444 56.150 54.840 -0.222 0.000 0.752 172 L CB -0.389 41.487 42.059 -0.304 0.000 0.906 172 L HN 0.176 nan 8.230 nan 0.000 0.436 173 K N 0.782 121.105 120.400 -0.128 0.000 1.985 173 K HA -0.177 4.144 4.320 0.001 0.000 0.210 173 K C 1.618 178.169 176.600 -0.080 0.000 1.047 173 K CA 2.023 58.252 56.287 -0.097 0.000 0.932 173 K CB -0.069 32.393 32.500 -0.063 0.000 0.716 173 K HN 0.394 nan 8.250 nan 0.000 0.439 174 N N -1.113 117.599 118.700 0.019 0.000 2.520 174 N HA -0.071 4.669 4.740 0.001 0.000 0.185 174 N C 1.247 176.784 175.510 0.045 0.000 1.068 174 N CA 0.522 53.660 53.050 0.146 0.000 0.911 174 N CB 0.219 38.920 38.487 0.356 0.000 0.961 174 N HN 0.271 nan 8.380 nan 0.000 0.446 175 G N -0.135 108.330 108.800 -0.558 0.000 2.944 175 G HA2 -0.036 3.924 3.960 0.001 0.000 0.223 175 G HA3 -0.036 3.924 3.960 0.001 0.000 0.223 175 G C 0.956 175.242 174.900 -1.023 0.000 1.071 175 G CA -0.341 43.670 45.100 -1.815 0.000 0.806 175 G HN 0.181 nan 8.290 nan 0.000 0.538 176 N N 1.555 119.942 118.700 -0.522 0.000 2.005 176 N HA -0.254 4.486 4.740 0.001 0.000 0.199 176 N C 2.548 177.931 175.510 -0.212 0.000 1.054 176 N CA 1.957 54.825 53.050 -0.304 0.000 0.864 176 N CB -0.202 38.176 38.487 -0.182 0.000 1.063 176 N HN 0.168 nan 8.380 nan 0.000 0.428 177 A N 0.226 122.955 122.820 -0.151 0.000 1.894 177 A HA -0.260 4.060 4.320 0.001 0.000 0.220 177 A C 2.367 179.912 177.584 -0.066 0.000 1.237 177 A CA 3.036 55.027 52.037 -0.076 0.000 0.660 177 A CB -1.567 17.408 19.000 -0.041 0.000 0.835 177 A HN 0.622 nan 8.150 nan 0.000 0.461 178 T N -0.778 113.708 114.554 -0.113 0.000 2.867 178 T HA -0.025 4.326 4.350 0.001 0.000 0.268 178 T C 1.711 176.396 174.700 -0.024 0.000 1.057 178 T CA 1.425 63.499 62.100 -0.043 0.000 1.136 178 T CB -0.199 68.697 68.868 0.047 0.000 0.874 178 T HN 0.217 nan 8.240 nan 0.000 0.466 179 L N -0.053 121.104 121.223 -0.109 0.000 2.056 179 L HA 0.307 4.648 4.340 0.001 0.000 0.202 179 L C 0.898 177.826 176.870 0.096 0.000 1.086 179 L CA 1.162 55.999 54.840 -0.005 0.000 0.758 179 L CB -0.562 41.416 42.059 -0.135 0.000 0.912 179 L HN 0.142 nan 8.230 nan 0.000 0.446 180 L N 1.102 122.350 121.223 0.043 0.000 2.533 180 L HA 0.144 4.484 4.340 0.001 0.000 0.239 180 L C 0.726 177.651 176.870 0.092 0.000 1.376 180 L CA 0.295 55.184 54.840 0.081 0.000 1.240 180 L CB -0.859 41.238 42.059 0.063 0.000 1.487 180 L HN 0.246 nan 8.230 nan 0.000 0.419 181 R N -1.262 119.331 120.500 0.156 0.000 3.024 181 R HA 0.888 5.229 4.340 0.001 0.000 0.224 181 R C -0.495 175.967 176.300 0.271 0.000 1.490 181 R CA -0.689 55.510 56.100 0.165 0.000 1.057 181 R CB 1.561 31.937 30.300 0.126 0.000 1.723 181 R HN 0.014 nan 8.270 nan 0.000 0.520 182 T N -1.002 113.721 114.554 0.282 0.000 2.913 182 T HA 0.237 4.587 4.350 0.001 0.000 0.341 182 T C -2.353 172.524 174.700 0.295 0.000 1.855 182 T CA -0.794 61.535 62.100 0.382 0.000 1.049 182 T CB 1.350 70.389 68.868 0.285 0.000 1.769 182 T HN 0.709 nan 8.240 nan 0.000 0.511 183 D N 1.937 122.541 120.400 0.340 0.000 2.936 183 D HA 0.443 5.083 4.640 0.001 0.000 0.238 183 D C -0.566 175.785 176.300 0.086 0.000 1.248 183 D CA -0.353 53.764 54.000 0.196 0.000 0.903 183 D CB 2.127 43.031 40.800 0.175 0.000 1.544 183 D HN 0.552 nan 8.370 nan 0.000 0.543 184 S N 2.335 118.050 115.700 0.024 0.000 2.580 184 S HA 0.461 4.931 4.470 0.001 0.000 0.274 184 S C -1.959 172.608 174.600 -0.054 0.000 1.329 184 S CA -0.874 57.276 58.200 -0.082 0.000 1.036 184 S CB 0.959 64.155 63.200 -0.006 0.000 0.919 184 S HN 0.352 nan 8.310 nan 0.000 0.515 185 P HA 0.360 nan 4.420 nan 0.000 0.297 185 P C -1.267 176.061 177.300 0.047 0.000 1.303 185 P CA -0.616 62.511 63.100 0.045 0.000 0.753 185 P CB 0.392 32.049 31.700 -0.071 0.000 1.281 186 K N -1.394 119.064 120.400 0.097 0.000 2.589 186 K HA 0.731 5.052 4.320 0.001 0.000 0.253 186 K C -1.470 175.213 176.600 0.138 0.000 0.974 186 K CA -0.755 55.584 56.287 0.087 0.000 0.835 186 K CB 1.641 34.194 32.500 0.088 0.000 1.272 186 K HN 0.491 nan 8.250 nan 0.000 0.444 187 A N 2.692 125.574 122.820 0.104 0.000 2.282 187 A HA 0.869 5.189 4.320 0.001 0.000 0.324 187 A C -0.805 176.915 177.584 0.227 0.000 1.119 187 A CA -0.498 51.616 52.037 0.127 0.000 0.880 187 A CB 0.762 19.768 19.000 0.009 0.000 1.294 187 A HN 1.069 nan 8.150 nan 0.000 0.493 188 H N -1.817 117.341 119.070 0.147 0.000 3.139 188 H HA 0.413 4.969 4.556 0.001 0.000 0.325 188 H C -2.148 173.336 175.328 0.260 0.000 1.146 188 H CA -0.570 55.560 56.048 0.137 0.000 1.351 188 H CB -0.233 29.577 29.762 0.080 0.000 2.005 188 H HN 0.481 nan 8.280 nan 0.000 0.517 189 V N 2.408 122.481 119.914 0.264 0.000 3.036 189 V HA 0.479 4.599 4.120 0.001 0.000 0.308 189 V C 0.467 176.804 176.094 0.406 0.000 1.070 189 V CA -0.075 62.430 62.300 0.342 0.000 1.056 189 V CB 1.584 33.652 31.823 0.409 0.000 1.084 189 V HN 0.938 nan 8.190 nan 0.000 0.471 190 T N 1.604 116.419 114.554 0.435 0.000 2.993 190 T HA 0.316 4.666 4.350 0.001 0.000 0.312 190 T C -1.153 173.831 174.700 0.472 0.000 1.115 190 T CA -0.367 62.007 62.100 0.456 0.000 1.027 190 T CB 0.926 70.050 68.868 0.427 0.000 1.116 190 T HN 0.689 nan 8.240 nan 0.000 0.464 191 H N 3.356 122.640 119.070 0.356 0.000 2.527 191 H HA 0.339 4.895 4.556 0.001 0.000 0.321 191 H C 0.101 175.531 175.328 0.170 0.000 1.087 191 H CA -0.088 56.057 56.048 0.161 0.000 1.337 191 H CB 0.596 30.427 29.762 0.116 0.000 1.440 191 H HN 0.774 nan 8.280 nan 0.000 0.490 192 H N 1.502 120.744 119.070 0.286 0.000 3.064 192 H HA 0.092 4.648 4.556 0.001 0.000 0.232 192 H C -0.389 175.020 175.328 0.135 0.000 1.308 192 H CA -0.483 55.660 56.048 0.157 0.000 1.010 192 H CB -0.457 29.349 29.762 0.073 0.000 2.408 192 H HN 0.297 nan 8.280 nan 0.000 0.599 193 S N 1.879 117.640 115.700 0.100 0.000 2.423 193 S HA 0.144 4.614 4.470 0.001 0.000 0.302 193 S C 0.527 175.143 174.600 0.026 0.000 1.143 193 S CA -0.694 57.529 58.200 0.037 0.000 1.080 193 S CB 0.038 63.297 63.200 0.099 0.000 1.081 193 S HN 0.583 nan 8.310 nan 0.000 0.522 194 R N 5.853 126.374 120.500 0.034 0.000 2.421 194 R HA 0.206 4.546 4.340 0.001 0.000 0.305 194 R C -2.169 174.133 176.300 0.003 0.000 1.039 194 R CA -0.960 55.156 56.100 0.026 0.000 1.003 194 R CB -0.200 30.121 30.300 0.035 0.000 0.959 194 R HN 0.381 nan 8.270 nan 0.000 0.427 195 P HA -0.245 nan 4.420 nan 0.000 0.050 195 P C -0.957 176.331 177.300 -0.019 0.000 0.568 195 P CA 1.125 64.213 63.100 -0.020 0.000 1.049 195 P CB -0.207 31.484 31.700 -0.015 0.000 1.751 196 E N 0.552 120.739 120.200 -0.023 0.000 2.458 196 E HA 0.140 4.490 4.350 0.001 0.000 0.250 196 E C 0.427 177.010 176.600 -0.029 0.000 0.883 196 E CA -0.432 55.955 56.400 -0.022 0.000 0.868 196 E CB 1.241 30.931 29.700 -0.017 0.000 1.593 196 E HN 0.124 nan 8.360 nan 0.000 0.410 197 D N -0.879 119.504 120.400 -0.028 0.000 2.379 197 D HA 0.045 4.685 4.640 0.001 0.000 0.218 197 D C 0.120 176.400 176.300 -0.033 0.000 1.006 197 D CA 0.400 54.381 54.000 -0.031 0.000 0.893 197 D CB 0.375 41.157 40.800 -0.030 0.000 1.019 197 D HN -0.129 nan 8.370 nan 0.000 0.503 198 K N 0.801 121.179 120.400 -0.037 0.000 2.154 198 K HA 0.371 4.691 4.320 0.001 0.000 0.264 198 K C -0.385 176.181 176.600 -0.056 0.000 1.008 198 K CA -0.584 55.671 56.287 -0.054 0.000 0.937 198 K CB 2.291 34.753 32.500 -0.062 0.000 1.002 198 K HN 0.114 nan 8.250 nan 0.000 0.469 199 V N -0.664 119.190 119.914 -0.100 0.000 2.327 199 V HA 0.264 4.385 4.120 0.001 0.000 0.272 199 V C -0.197 175.672 176.094 -0.375 0.000 1.019 199 V CA -0.899 61.310 62.300 -0.152 0.000 0.814 199 V CB 0.846 32.637 31.823 -0.053 0.000 1.040 199 V HN 0.584 nan 8.190 nan 0.000 0.440 200 T N 6.165 120.461 114.554 -0.430 0.000 2.901 200 T HA 0.607 4.957 4.350 0.001 0.000 0.301 200 T C -0.144 174.157 174.700 -0.667 0.000 1.012 200 T CA 0.131 61.946 62.100 -0.475 0.000 1.135 200 T CB 1.066 69.762 68.868 -0.286 0.000 0.936 200 T HN 0.591 nan 8.240 nan 0.000 0.539 201 L N 3.348 124.268 121.223 -0.506 0.000 2.333 201 L HA 0.586 4.926 4.340 0.001 0.000 0.280 201 L C 0.320 177.070 176.870 -0.200 0.000 1.004 201 L CA -0.669 53.923 54.840 -0.412 0.000 0.820 201 L CB 1.676 43.357 42.059 -0.629 0.000 1.247 201 L HN 0.458 nan 8.230 nan 0.000 0.416 202 R N 2.064 122.652 120.500 0.148 0.000 2.599 202 R HA 0.546 4.887 4.340 0.001 0.000 0.295 202 R C -1.500 174.950 176.300 0.251 0.000 0.963 202 R CA -0.448 55.708 56.100 0.095 0.000 0.883 202 R CB 1.910 32.053 30.300 -0.261 0.000 1.171 202 R HN 0.649 nan 8.270 nan 0.000 0.450 203 c N 5.300 124.047 118.600 0.245 0.000 2.303 203 c HA 0.574 5.144 4.570 0.001 0.000 0.326 203 c C -1.288 172.727 174.090 -0.125 0.000 1.285 203 c CA -0.628 55.781 56.329 0.133 0.000 1.675 203 c CB -0.188 42.333 42.510 0.018 0.000 2.289 203 c HN 0.872 nan 8.230 nan 0.000 0.512 204 W N 4.841 126.081 121.300 -0.099 0.000 2.411 204 W HA 0.620 5.280 4.660 0.001 0.000 0.317 204 W C 0.014 176.527 176.519 -0.010 0.000 1.030 204 W CA -0.227 57.071 57.345 -0.078 0.000 1.239 204 W CB 1.361 30.585 29.460 -0.393 0.000 1.304 204 W HN 0.944 nan 8.180 nan 0.000 0.437 205 A N 4.584 127.580 122.820 0.294 0.000 2.337 205 A HA 1.006 5.326 4.320 0.001 0.000 0.329 205 A C -1.177 176.725 177.584 0.531 0.000 1.146 205 A CA -0.547 51.658 52.037 0.279 0.000 0.800 205 A CB 0.816 19.835 19.000 0.032 0.000 1.220 205 A HN 0.692 nan 8.150 nan 0.000 0.472 206 L N -0.291 121.239 121.223 0.512 0.000 2.671 206 L HA 0.845 5.186 4.340 0.001 0.000 0.259 206 L C 0.878 177.952 176.870 0.340 0.000 1.021 206 L CA -0.271 54.826 54.840 0.429 0.000 0.871 206 L CB 1.330 43.562 42.059 0.290 0.000 1.472 206 L HN 1.543 nan 8.230 nan 0.000 0.410 207 G N 0.167 109.042 108.800 0.124 0.000 2.176 207 G HA2 -0.264 3.696 3.960 0.001 0.000 0.253 207 G HA3 -0.264 3.696 3.960 0.001 0.000 0.253 207 G C -0.078 174.880 174.900 0.097 0.000 0.979 207 G CA 0.508 45.652 45.100 0.073 0.000 0.641 207 G HN 0.880 nan 8.290 nan 0.000 0.530 208 F N -0.555 119.469 119.950 0.123 0.000 2.377 208 F HA 0.832 5.359 4.527 0.001 0.000 0.328 208 F C -0.110 175.944 175.800 0.424 0.000 1.094 208 F CA -1.841 56.222 58.000 0.104 0.000 1.093 208 F CB 0.949 39.897 39.000 -0.086 0.000 1.214 208 F HN 0.324 nan 8.300 nan 0.000 0.518 209 Y N 2.233 122.805 120.300 0.455 0.000 2.474 209 Y HA 0.510 5.061 4.550 0.000 0.000 0.326 209 Y C -3.185 173.019 175.900 0.506 0.000 1.160 209 Y CA -2.388 56.037 58.100 0.541 0.000 1.056 209 Y CB 2.163 40.864 38.460 0.401 0.000 1.330 209 Y HN 0.450 nan 8.280 nan 0.000 0.447 210 P HA 0.303 nan 4.420 nan 0.000 0.279 210 P C -0.188 177.025 177.300 -0.144 0.000 1.282 210 P CA 0.204 62.915 63.100 -0.648 0.000 0.788 210 P CB 0.831 32.089 31.700 -0.736 0.000 1.139 211 A N -0.827 121.612 122.820 -0.634 0.000 2.248 211 A HA -0.060 4.260 4.320 0.001 0.000 0.210 211 A C 0.350 177.863 177.584 -0.118 0.000 1.174 211 A CA 0.857 52.564 52.037 -0.550 0.000 0.750 211 A CB -1.234 17.101 19.000 -1.108 0.000 0.780 211 A HN 0.406 nan 8.150 nan 0.000 0.478 212 D N 0.300 120.599 120.400 -0.169 0.000 2.338 212 D HA 0.413 5.053 4.640 0.001 0.000 0.255 212 D C -0.540 175.662 176.300 -0.164 0.000 1.237 212 D CA 0.731 54.625 54.000 -0.177 0.000 0.883 212 D CB 0.918 41.574 40.800 -0.240 0.000 1.087 212 D HN 0.384 nan 8.370 nan 0.000 0.485 213 I N 0.830 121.332 120.570 -0.113 0.000 2.984 213 I HA 0.239 4.410 4.170 0.001 0.000 0.303 213 I C -1.290 174.774 176.117 -0.089 0.000 1.381 213 I CA -0.410 60.811 61.300 -0.132 0.000 0.988 213 I CB 2.665 40.455 38.000 -0.350 0.000 1.307 213 I HN 0.189 nan 8.210 nan 0.000 0.460 214 T N 6.244 120.783 114.554 -0.024 0.000 2.971 214 T HA 0.707 5.057 4.350 0.001 0.000 0.304 214 T C -1.685 173.067 174.700 0.087 0.000 1.038 214 T CA -0.467 61.648 62.100 0.026 0.000 1.007 214 T CB 1.046 69.927 68.868 0.022 0.000 1.055 214 T HN 0.397 nan 8.240 nan 0.000 0.451 215 L N 4.006 125.232 121.223 0.004 0.000 2.365 215 L HA 0.881 5.221 4.340 0.001 0.000 0.273 215 L C 0.441 177.281 176.870 -0.049 0.000 1.000 215 L CA -0.905 53.897 54.840 -0.063 0.000 0.819 215 L CB 2.305 44.275 42.059 -0.147 0.000 1.284 215 L HN 0.900 nan 8.230 nan 0.000 0.418 216 T N -2.857 111.639 114.554 -0.097 0.000 2.838 216 T HA 0.714 5.065 4.350 0.001 0.000 0.292 216 T C -1.592 172.968 174.700 -0.233 0.000 1.113 216 T CA -0.766 61.307 62.100 -0.045 0.000 1.008 216 T CB 1.458 70.382 68.868 0.093 0.000 1.259 216 T HN 0.467 nan 8.240 nan 0.000 0.520 217 W N 0.920 122.289 121.300 0.115 0.000 2.781 217 W HA 0.594 5.255 4.660 0.001 0.000 0.333 217 W C -0.773 175.832 176.519 0.144 0.000 1.047 217 W CA -0.640 56.784 57.345 0.131 0.000 1.236 217 W CB 2.094 31.602 29.460 0.081 0.000 1.394 217 W HN 0.813 nan 8.180 nan 0.000 0.466 218 Q N 2.153 122.205 119.800 0.419 0.000 2.387 218 Q HA 0.513 4.853 4.340 0.001 0.000 0.273 218 Q C -0.523 175.682 176.000 0.341 0.000 1.089 218 Q CA -1.145 54.839 55.803 0.303 0.000 0.824 218 Q CB 1.957 30.810 28.738 0.192 0.000 1.367 218 Q HN 0.338 nan 8.270 nan 0.000 0.443 219 L N 2.491 123.864 121.223 0.250 0.000 2.955 219 L HA 0.256 4.596 4.340 0.001 0.000 0.238 219 L C -0.983 175.943 176.870 0.092 0.000 1.359 219 L CA 0.057 55.000 54.840 0.171 0.000 1.214 219 L CB -2.304 39.843 42.059 0.146 0.000 1.600 219 L HN 0.768 nan 8.230 nan 0.000 0.442 220 N N 0.845 119.616 118.700 0.119 0.000 2.525 220 N HA -0.099 4.641 4.740 0.001 0.000 0.283 220 N C 0.991 176.543 175.510 0.070 0.000 1.259 220 N CA 0.820 53.923 53.050 0.088 0.000 0.689 220 N CB -0.901 37.617 38.487 0.051 0.000 0.899 220 N HN 0.700 nan 8.380 nan 0.000 0.541 221 G N 0.142 108.986 108.800 0.074 0.000 3.597 221 G HA2 -0.253 3.707 3.960 0.001 0.000 0.202 221 G HA3 -0.253 3.707 3.960 0.001 0.000 0.202 221 G C -0.325 174.605 174.900 0.051 0.000 1.702 221 G CA 0.033 45.164 45.100 0.052 0.000 1.354 221 G HN 0.490 nan 8.290 nan 0.000 0.609 222 E N 1.458 121.694 120.200 0.060 0.000 2.345 222 E HA 0.520 4.870 4.350 0.001 0.000 0.259 222 E C -0.463 176.188 176.600 0.085 0.000 1.117 222 E CA -0.349 56.087 56.400 0.060 0.000 0.913 222 E CB 1.432 31.166 29.700 0.057 0.000 1.057 222 E HN 0.487 nan 8.360 nan 0.000 0.432 223 E N 1.127 121.373 120.200 0.076 0.000 2.197 223 E HA 0.158 4.508 4.350 0.001 0.000 0.281 223 E C -0.182 176.486 176.600 0.114 0.000 0.995 223 E CA -0.320 56.138 56.400 0.096 0.000 0.808 223 E CB 0.769 30.506 29.700 0.063 0.000 1.093 223 E HN 0.281 nan 8.360 nan 0.000 0.394 224 L N 5.577 126.898 121.223 0.163 0.000 2.851 224 L HA 0.253 4.594 4.340 0.001 0.000 0.237 224 L C 0.402 177.352 176.870 0.133 0.000 1.257 224 L CA 0.025 54.957 54.840 0.153 0.000 1.061 224 L CB 0.031 42.210 42.059 0.200 0.000 1.372 224 L HN 0.613 nan 8.230 nan 0.000 0.493 225 I N 0.666 121.303 120.570 0.112 0.000 2.204 225 I HA -0.078 4.092 4.170 0.001 0.000 0.291 225 I C 0.951 177.104 176.117 0.059 0.000 1.153 225 I CA 0.272 61.628 61.300 0.093 0.000 1.546 225 I CB 0.151 38.196 38.000 0.075 0.000 1.490 225 I HN 0.409 nan 8.210 nan 0.000 0.697 226 Q N 2.430 122.261 119.800 0.052 0.000 2.536 226 Q HA 0.017 4.357 4.340 0.001 0.000 0.212 226 Q C 0.616 176.629 176.000 0.023 0.000 0.743 226 Q CA 0.287 56.109 55.803 0.032 0.000 0.929 226 Q CB 0.285 29.039 28.738 0.028 0.000 1.313 226 Q HN 0.536 nan 8.270 nan 0.000 0.524 227 D N 0.250 120.659 120.400 0.016 0.000 2.462 227 D HA 0.104 4.745 4.640 0.001 0.000 0.221 227 D C 0.049 176.351 176.300 0.004 0.000 1.173 227 D CA -0.284 53.717 54.000 0.001 0.000 0.831 227 D CB 0.076 40.863 40.800 -0.022 0.000 1.001 227 D HN 0.340 nan 8.370 nan 0.000 0.499 228 M N 1.424 121.047 119.600 0.038 0.000 2.238 228 M HA 0.091 4.571 4.480 0.001 0.000 0.350 228 M C -0.463 175.897 176.300 0.099 0.000 1.321 228 M CA 0.214 55.562 55.300 0.081 0.000 1.097 228 M CB 0.825 33.525 32.600 0.166 0.000 1.713 228 M HN -0.150 nan 8.290 nan 0.000 0.455 229 E N 5.867 126.152 120.200 0.142 0.000 2.133 229 E HA 0.598 4.948 4.350 0.001 0.000 0.274 229 E C -1.539 175.237 176.600 0.293 0.000 0.930 229 E CA -0.587 55.930 56.400 0.196 0.000 0.770 229 E CB 0.975 30.814 29.700 0.233 0.000 1.104 229 E HN 0.625 nan 8.360 nan 0.000 0.403 230 L N 2.042 123.283 121.223 0.029 0.000 2.472 230 L HA 0.775 5.115 4.340 0.001 0.000 0.260 230 L C -0.928 175.637 176.870 -0.508 0.000 0.963 230 L CA -1.319 53.358 54.840 -0.272 0.000 0.829 230 L CB 1.430 43.424 42.059 -0.108 0.000 1.348 230 L HN 0.308 nan 8.230 nan 0.000 0.408 231 V N -1.487 117.864 119.914 -0.937 0.000 2.732 231 V HA 0.538 4.659 4.120 0.001 0.000 0.310 231 V C 0.275 176.123 176.094 -0.411 0.000 1.053 231 V CA -0.726 61.184 62.300 -0.651 0.000 0.957 231 V CB 1.452 32.795 31.823 -0.800 0.000 1.018 231 V HN 0.845 nan 8.190 nan 0.000 0.452 232 E N 1.556 121.614 120.200 -0.237 0.000 2.481 232 E HA 0.036 4.386 4.350 0.001 0.000 0.263 232 E C 0.326 176.862 176.600 -0.107 0.000 0.992 232 E CA 0.328 56.645 56.400 -0.138 0.000 0.938 232 E CB 0.213 29.862 29.700 -0.085 0.000 0.933 232 E HN 0.851 nan 8.360 nan 0.000 0.453 233 T N 4.604 119.132 114.554 -0.044 0.000 2.905 233 T HA 0.038 4.388 4.350 0.001 0.000 0.299 233 T C 0.588 175.328 174.700 0.066 0.000 1.024 233 T CA 0.249 62.376 62.100 0.044 0.000 1.151 233 T CB 0.230 69.134 68.868 0.061 0.000 0.987 233 T HN 0.183 nan 8.240 nan 0.000 0.535 234 R N 3.654 124.222 120.500 0.113 0.000 2.778 234 R HA 0.522 4.862 4.340 0.001 0.000 0.277 234 R C -2.862 173.556 176.300 0.197 0.000 0.977 234 R CA -2.367 53.807 56.100 0.124 0.000 0.950 234 R CB 1.178 31.529 30.300 0.085 0.000 1.165 234 R HN 0.364 nan 8.270 nan 0.000 0.474 235 P HA 0.226 nan 4.420 nan 0.000 0.292 235 P C -0.474 176.778 177.300 -0.080 0.000 1.283 235 P CA -0.318 62.793 63.100 0.018 0.000 0.835 235 P CB 1.718 33.426 31.700 0.015 0.000 1.017 236 A N 2.370 125.075 122.820 -0.192 0.000 1.924 236 A HA 0.474 4.795 4.320 0.001 0.000 0.211 236 A C 1.474 178.988 177.584 -0.117 0.000 1.198 236 A CA 1.771 53.737 52.037 -0.118 0.000 0.657 236 A CB -0.913 18.014 19.000 -0.121 0.000 0.852 236 A HN 0.635 nan 8.150 nan 0.000 0.454 237 G N -0.317 108.378 108.800 -0.176 0.000 4.332 237 G HA2 -0.146 3.814 3.960 0.001 0.000 0.198 237 G HA3 -0.146 3.814 3.960 0.001 0.000 0.198 237 G C 0.572 175.381 174.900 -0.153 0.000 1.460 237 G CA 0.657 45.677 45.100 -0.135 0.000 0.900 237 G HN 0.431 nan 8.290 nan 0.000 0.325 238 D N 1.754 122.062 120.400 -0.154 0.000 2.392 238 D HA 0.288 4.928 4.640 0.001 0.000 0.228 238 D C 1.567 177.760 176.300 -0.178 0.000 1.003 238 D CA 1.356 55.273 54.000 -0.138 0.000 0.917 238 D CB -0.234 40.500 40.800 -0.110 0.000 0.890 238 D HN 1.735 nan 8.370 nan 0.000 0.532 239 G N 0.442 109.085 108.800 -0.261 0.000 2.181 239 G HA2 -0.136 3.825 3.960 0.001 0.000 0.152 239 G HA3 -0.136 3.825 3.960 0.001 0.000 0.152 239 G C 0.133 174.779 174.900 -0.423 0.000 1.026 239 G CA 0.061 44.970 45.100 -0.319 0.000 0.699 239 G HN 0.798 nan 8.290 nan 0.000 0.497 240 T N -2.322 111.886 114.554 -0.577 0.000 2.821 240 T HA 0.833 5.184 4.350 0.001 0.000 0.306 240 T C -0.692 173.520 174.700 -0.812 0.000 1.313 240 T CA -0.894 60.880 62.100 -0.543 0.000 1.012 240 T CB 2.408 71.164 68.868 -0.187 0.000 1.298 240 T HN 0.750 nan 8.240 nan 0.000 0.502 241 F N 0.397 120.082 119.950 -0.442 0.000 2.654 241 F HA 0.786 5.313 4.527 0.000 0.000 0.334 241 F C 0.132 175.398 175.800 -0.890 0.000 1.078 241 F CA -0.985 56.673 58.000 -0.570 0.000 0.986 241 F CB 1.860 40.560 39.000 -0.499 0.000 1.362 241 F HN 0.928 nan 8.300 nan 0.000 0.498 242 Q N 0.644 120.343 119.800 -0.167 0.000 2.456 242 Q HA 0.730 5.070 4.340 0.001 0.000 0.283 242 Q C -1.818 174.433 176.000 0.419 0.000 1.084 242 Q CA -1.152 54.756 55.803 0.176 0.000 0.801 242 Q CB 3.641 32.513 28.738 0.223 0.000 1.434 242 Q HN 0.698 nan 8.270 nan 0.000 0.419 243 K N 1.151 121.852 120.400 0.502 0.000 2.568 243 K HA 0.461 4.781 4.320 0.001 0.000 0.273 243 K C -2.043 174.624 176.600 0.111 0.000 0.951 243 K CA -0.610 55.800 56.287 0.206 0.000 0.854 243 K CB 2.065 34.672 32.500 0.179 0.000 1.424 243 K HN 0.866 nan 8.250 nan 0.000 0.427 244 W N 1.272 122.448 121.300 -0.205 0.000 3.032 244 W HA 0.803 5.463 4.660 0.001 0.000 0.335 244 W C -1.851 174.488 176.519 -0.300 0.000 1.154 244 W CA -0.975 56.086 57.345 -0.475 0.000 1.204 244 W CB 1.326 29.987 29.460 -1.333 0.000 1.416 244 W HN 0.676 nan 8.180 nan 0.000 0.521 245 A N 2.062 125.110 122.820 0.380 0.000 2.380 245 A HA 0.830 5.151 4.320 0.001 0.000 0.315 245 A C -0.747 177.210 177.584 0.623 0.000 1.101 245 A CA -0.315 52.027 52.037 0.509 0.000 0.771 245 A CB 1.870 21.051 19.000 0.302 0.000 1.287 245 A HN 1.076 nan 8.150 nan 0.000 0.436 246 S N -0.333 115.670 115.700 0.506 0.000 2.625 246 S HA 0.834 5.304 4.470 0.001 0.000 0.271 246 S C -1.444 173.103 174.600 -0.088 0.000 1.161 246 S CA -0.142 58.131 58.200 0.123 0.000 0.820 246 S CB 1.393 64.548 63.200 -0.075 0.000 1.137 246 S HN 2.266 nan 8.310 nan 0.000 0.470 247 V N 0.834 120.545 119.914 -0.339 0.000 3.174 247 V HA 0.492 4.612 4.120 0.001 0.000 0.280 247 V C -1.483 174.356 176.094 -0.424 0.000 1.554 247 V CA -0.442 61.635 62.300 -0.372 0.000 1.016 247 V CB 1.917 33.429 31.823 -0.519 0.000 1.197 247 V HN 1.235 nan 8.190 nan 0.000 0.453 248 V N 4.056 123.782 119.914 -0.313 0.000 2.567 248 V HA 0.876 4.996 4.120 0.001 0.000 0.289 248 V C -0.004 175.879 176.094 -0.352 0.000 1.049 248 V CA -0.088 62.038 62.300 -0.290 0.000 0.969 248 V CB 1.202 32.922 31.823 -0.171 0.000 0.995 248 V HN 1.443 nan 8.190 nan 0.000 0.471 249 V N 1.198 120.914 119.914 -0.329 0.000 3.012 249 V HA 0.690 4.811 4.120 0.001 0.000 0.307 249 V C -3.088 172.927 176.094 -0.133 0.000 1.166 249 V CA -2.595 59.540 62.300 -0.274 0.000 0.974 249 V CB 2.232 33.761 31.823 -0.490 0.000 1.040 249 V HN 0.687 nan 8.190 nan 0.000 0.428 250 P HA 0.275 nan 4.420 nan 0.000 0.265 250 P C -0.036 177.230 177.300 -0.057 0.000 1.222 250 P CA -0.029 63.038 63.100 -0.056 0.000 0.767 250 P CB 0.442 32.113 31.700 -0.049 0.000 0.801 251 L N 3.483 124.674 121.223 -0.054 0.000 2.628 251 L HA 0.143 4.483 4.340 0.001 0.000 0.292 251 L C 1.384 178.223 176.870 -0.051 0.000 1.250 251 L CA 2.133 56.949 54.840 -0.040 0.000 0.892 251 L CB -0.532 41.506 42.059 -0.034 0.000 1.138 251 L HN 0.770 nan 8.230 nan 0.000 0.502 252 G N 2.855 111.628 108.800 -0.045 0.000 2.397 252 G HA2 -0.268 3.693 3.960 0.001 0.000 0.211 252 G HA3 -0.268 3.693 3.960 0.001 0.000 0.211 252 G C 0.173 175.027 174.900 -0.076 0.000 1.077 252 G CA 0.149 45.217 45.100 -0.053 0.000 0.649 252 G HN 0.649 nan 8.290 nan 0.000 0.511 253 K N 1.229 121.533 120.400 -0.161 0.000 2.267 253 K HA 0.668 4.988 4.320 0.001 0.000 0.282 253 K C 0.524 177.135 176.600 0.018 0.000 1.078 253 K CA 0.189 56.274 56.287 -0.336 0.000 0.903 253 K CB 1.555 33.760 32.500 -0.491 0.000 1.111 253 K HN 0.436 nan 8.250 nan 0.000 0.475 254 E N 0.897 121.214 120.200 0.194 0.000 2.661 254 E HA -0.008 4.342 4.350 0.001 0.000 0.202 254 E C 0.602 177.432 176.600 0.383 0.000 0.911 254 E CA 0.009 56.568 56.400 0.266 0.000 1.581 254 E CB 0.585 30.352 29.700 0.112 0.000 1.667 254 E HN 0.365 nan 8.360 nan 0.000 0.911 255 Q N -0.087 119.966 119.800 0.422 0.000 2.403 255 Q HA 0.049 4.390 4.340 0.001 0.000 0.203 255 Q C 0.142 176.258 176.000 0.195 0.000 0.932 255 Q CA 0.494 56.469 55.803 0.287 0.000 0.945 255 Q CB 0.404 29.231 28.738 0.148 0.000 1.045 255 Q HN 0.391 nan 8.270 nan 0.000 0.511 256 Y N -0.974 119.289 120.300 -0.063 0.000 2.537 256 Y HA 0.223 4.774 4.550 0.001 0.000 0.303 256 Y C -0.242 175.412 175.900 -0.409 0.000 1.176 256 Y CA -0.790 57.169 58.100 -0.236 0.000 1.273 256 Y CB -0.551 37.693 38.460 -0.360 0.000 1.110 256 Y HN -0.033 nan 8.280 nan 0.000 0.518 257 Y N -0.215 120.261 120.300 0.293 0.000 2.346 257 Y HA 0.485 5.035 4.550 0.001 0.000 0.332 257 Y C -0.010 176.137 175.900 0.413 0.000 0.985 257 Y CA -1.199 57.081 58.100 0.300 0.000 1.112 257 Y CB 1.805 40.366 38.460 0.169 0.000 1.170 257 Y HN -0.111 nan 8.280 nan 0.000 0.447 258 T N 0.123 115.038 114.554 0.602 0.000 2.829 258 T HA 0.417 4.767 4.350 0.001 0.000 0.280 258 T C -0.713 174.095 174.700 0.180 0.000 0.999 258 T CA -0.722 61.598 62.100 0.366 0.000 0.983 258 T CB 1.408 70.406 68.868 0.217 0.000 0.968 258 T HN 0.691 nan 8.240 nan 0.000 0.446 259 c N 3.539 121.967 118.600 -0.288 0.000 2.365 259 c HA 0.563 5.134 4.570 0.001 0.000 0.351 259 c C -0.370 173.415 174.090 -0.508 0.000 1.240 259 c CA -0.351 55.455 56.329 -0.872 0.000 2.062 259 c CB -0.354 41.502 42.510 -1.090 0.000 2.387 259 c HN 0.969 nan 8.230 nan 0.000 0.537 260 H N 2.960 121.732 119.070 -0.497 0.000 2.538 260 H HA 0.568 5.125 4.556 0.001 0.000 0.353 260 H C -1.140 173.864 175.328 -0.540 0.000 1.109 260 H CA -0.190 55.581 56.048 -0.463 0.000 1.192 260 H CB 2.117 31.672 29.762 -0.345 0.000 1.555 260 H HN 0.531 nan 8.280 nan 0.000 0.518 261 V N 5.631 125.206 119.914 -0.564 0.000 2.409 261 V HA 0.210 4.331 4.120 0.001 0.000 0.290 261 V C -1.029 174.784 176.094 -0.469 0.000 1.017 261 V CA -0.777 61.273 62.300 -0.417 0.000 0.841 261 V CB 0.650 32.301 31.823 -0.286 0.000 1.003 261 V HN 0.563 nan 8.190 nan 0.000 0.426 262 Y N 3.441 123.713 120.300 -0.047 0.000 2.360 262 Y HA 0.775 5.325 4.550 0.001 0.000 0.337 262 Y C 0.247 176.147 175.900 -0.000 0.000 1.039 262 Y CA -0.502 57.586 58.100 -0.020 0.000 1.109 262 Y CB 1.440 39.878 38.460 -0.037 0.000 1.201 262 Y HN 0.656 nan 8.280 nan 0.000 0.458 263 H N 2.011 121.111 119.070 0.050 0.000 3.140 263 H HA 0.097 4.653 4.556 0.001 0.000 0.336 263 H C -0.396 174.945 175.328 0.022 0.000 1.142 263 H CA -0.760 55.285 56.048 -0.005 0.000 1.308 263 H CB 1.795 31.521 29.762 -0.059 0.000 1.970 263 H HN 0.858 nan 8.280 nan 0.000 0.521 264 Q N 2.147 121.859 119.800 -0.147 0.000 2.364 264 Q HA 0.019 4.360 4.340 0.001 0.000 0.209 264 Q C 1.763 177.860 176.000 0.162 0.000 0.977 264 Q CA 1.367 57.166 55.803 -0.007 0.000 0.885 264 Q CB 0.161 28.835 28.738 -0.106 0.000 0.941 264 Q HN 0.673 nan 8.270 nan 0.000 0.464 265 G N 1.105 110.179 108.800 0.457 0.000 2.421 265 G HA2 -0.006 3.954 3.960 0.001 0.000 0.217 265 G HA3 -0.006 3.954 3.960 0.001 0.000 0.217 265 G C 0.441 175.441 174.900 0.166 0.000 1.143 265 G CA -0.039 45.245 45.100 0.306 0.000 0.784 265 G HN 0.182 nan 8.290 nan 0.000 0.541 266 L N 1.138 122.458 121.223 0.162 0.000 2.439 266 L HA 0.217 4.557 4.340 0.001 0.000 0.269 266 L C -0.842 176.071 176.870 0.071 0.000 1.179 266 L CA -1.414 53.477 54.840 0.085 0.000 0.828 266 L CB 1.216 43.315 42.059 0.065 0.000 1.106 266 L HN 0.016 nan 8.230 nan 0.000 0.467 267 P HA 0.014 nan 4.420 nan 0.000 0.239 267 P C -0.500 176.823 177.300 0.037 0.000 1.188 267 P CA 0.533 63.657 63.100 0.040 0.000 0.794 267 P CB 0.380 32.098 31.700 0.030 0.000 0.937 268 E N -0.961 119.259 120.200 0.033 0.000 2.392 268 E HA 0.529 4.879 4.350 0.001 0.000 0.279 268 E C -3.221 173.388 176.600 0.016 0.000 0.964 268 E CA -2.593 53.828 56.400 0.034 0.000 0.777 268 E CB 0.922 30.635 29.700 0.022 0.000 1.249 268 E HN -0.262 nan 8.360 nan 0.000 0.449 269 P HA 0.048 nan 4.420 nan 0.000 0.269 269 P C -0.652 176.550 177.300 -0.164 0.000 1.217 269 P CA -0.096 62.952 63.100 -0.087 0.000 0.783 269 P CB 0.450 32.106 31.700 -0.074 0.000 0.898 270 L N 0.798 121.860 121.223 -0.269 0.000 2.334 270 L HA 0.520 4.861 4.340 0.001 0.000 0.275 270 L C 0.529 177.141 176.870 -0.430 0.000 1.036 270 L CA -0.213 54.471 54.840 -0.261 0.000 0.807 270 L CB 1.735 43.679 42.059 -0.192 0.000 1.231 270 L HN 0.307 nan 8.230 nan 0.000 0.438 271 T N 2.987 117.327 114.554 -0.356 0.000 2.893 271 T HA 0.775 5.125 4.350 0.001 0.000 0.293 271 T C -0.956 173.615 174.700 -0.215 0.000 1.027 271 T CA -0.296 61.552 62.100 -0.419 0.000 0.988 271 T CB 1.597 70.216 68.868 -0.414 0.000 1.043 271 T HN 0.338 nan 8.240 nan 0.000 0.461 272 L N 2.867 123.988 121.223 -0.169 0.000 2.582 272 L HA 0.653 4.993 4.340 0.001 0.000 0.257 272 L C -0.708 176.198 176.870 0.060 0.000 0.974 272 L CA -0.823 53.989 54.840 -0.046 0.000 0.851 272 L CB 2.213 44.254 42.059 -0.031 0.000 1.424 272 L HN 0.646 nan 8.230 nan 0.000 0.412 273 R N 0.356 120.935 120.500 0.131 0.000 3.018 273 R HA 0.416 4.757 4.340 0.001 0.000 0.243 273 R C -1.295 175.173 176.300 0.280 0.000 1.315 273 R CA -0.944 55.314 56.100 0.264 0.000 1.039 273 R CB 0.549 31.007 30.300 0.264 0.000 1.315 273 R HN 0.527 nan 8.270 nan 0.000 0.492 274 W N 1.968 123.382 121.300 0.190 0.000 2.377 274 W HA -0.032 4.628 4.660 0.001 0.000 0.341 274 W C -0.070 176.532 176.519 0.138 0.000 1.240 274 W CA 0.864 58.315 57.345 0.175 0.000 1.311 274 W CB 0.425 29.990 29.460 0.175 0.000 1.175 274 W HN 0.603 nan 8.180 nan 0.000 0.571 275 E N 0.000 119.572 120.200 -1.047 0.000 2.725 275 E HA 0.000 4.350 4.350 0.001 0.000 0.291 275 E CA 0.000 55.702 56.400 -1.164 0.000 0.976 275 E CB 0.000 29.422 29.700 -0.464 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440