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 2asd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 I N 0.230 120.827 120.570 0.045 0.000 2.533 2 I HA 0.524 4.708 4.170 0.025 0.000 0.290 2 I C -0.560 175.648 176.117 0.152 0.000 1.056 2 I CA -1.119 60.242 61.300 0.100 0.000 1.057 2 I CB 2.425 40.438 38.000 0.022 0.000 1.240 2 I HN 0.271 nan 8.210 nan 0.000 0.423 3 V N 6.662 126.707 119.914 0.217 0.000 2.604 3 V HA 0.477 4.612 4.120 0.025 0.000 0.305 3 V C -0.509 175.737 176.094 0.254 0.000 1.043 3 V CA -0.659 61.783 62.300 0.237 0.000 0.888 3 V CB 2.305 34.293 31.823 0.275 0.000 0.995 3 V HN 0.494 nan 8.190 nan 0.000 0.429 4 L N 5.121 126.482 121.223 0.230 0.000 2.325 4 L HA 0.673 5.028 4.340 0.025 0.000 0.281 4 L C -1.371 175.617 176.870 0.195 0.000 1.004 4 L CA -0.458 54.492 54.840 0.184 0.000 0.823 4 L CB 1.346 43.468 42.059 0.106 0.000 1.236 4 L HN 0.666 nan 8.230 nan 0.000 0.415 5 F N 5.769 125.707 119.950 -0.019 0.000 2.482 5 F HA 0.705 5.243 4.527 0.018 0.000 0.331 5 F C -1.209 174.492 175.800 -0.165 0.000 1.115 5 F CA -0.598 57.291 58.000 -0.186 0.000 0.955 5 F CB 1.656 40.510 39.000 -0.244 0.000 1.136 5 F HN 0.098 nan 8.300 nan 0.000 0.452 6 V N 5.165 124.522 119.914 -0.929 0.000 2.540 6 V HA 0.393 4.527 4.120 0.025 0.000 0.302 6 V C -1.242 174.219 176.094 -1.055 0.000 1.035 6 V CA -0.684 61.203 62.300 -0.687 0.000 0.873 6 V CB 1.629 33.285 31.823 -0.278 0.000 0.992 6 V HN 0.706 nan 8.190 nan 0.000 0.428 7 D N 3.696 123.698 120.400 -0.663 0.000 2.542 7 D HA 0.390 5.044 4.640 0.025 0.000 0.252 7 D C -0.894 175.317 176.300 -0.148 0.000 1.222 7 D CA -0.394 53.280 54.000 -0.543 0.000 0.895 7 D CB 1.259 41.877 40.800 -0.303 0.000 1.207 7 D HN 0.140 nan 8.370 nan 0.000 0.558 8 F N 1.565 121.355 119.950 -0.268 0.000 2.471 8 F HA 0.214 4.759 4.527 0.030 0.000 0.353 8 F C 1.305 177.076 175.800 -0.048 0.000 1.113 8 F CA -0.620 57.272 58.000 -0.181 0.000 1.262 8 F CB 0.236 39.050 39.000 -0.310 0.000 1.146 8 F HN 0.140 nan 8.300 nan 0.000 0.578 9 D N 1.961 122.461 120.400 0.167 0.000 2.345 9 D HA 0.052 4.707 4.640 0.025 0.000 0.247 9 D C 0.229 176.533 176.300 0.006 0.000 1.108 9 D CA -0.076 54.023 54.000 0.165 0.000 0.894 9 D CB 0.298 41.201 40.800 0.172 0.000 1.203 9 D HN 0.617 nan 8.370 nan 0.000 0.430 10 Y N -0.028 120.417 120.300 0.242 0.000 2.955 10 Y HA -0.342 4.223 4.550 0.025 0.000 0.222 10 Y C 0.776 176.742 175.900 0.110 0.000 1.048 10 Y CA -0.404 57.763 58.100 0.110 0.000 0.865 10 Y CB -2.106 36.392 38.460 0.063 0.000 1.080 10 Y HN 0.302 nan 8.280 nan 0.000 0.484 11 F N 1.650 121.553 119.950 -0.077 0.000 2.043 11 F HA -0.276 4.266 4.527 0.025 0.000 0.297 11 F C 2.086 177.858 175.800 -0.048 0.000 1.121 11 F CA 1.850 59.819 58.000 -0.052 0.000 1.199 11 F CB -0.647 38.409 39.000 0.094 0.000 0.968 11 F HN 0.362 nan 8.300 nan 0.000 0.478 12 Y N 0.342 120.328 120.300 -0.523 0.000 2.181 12 Y HA -0.087 4.475 4.550 0.020 0.000 0.288 12 Y C 2.681 178.169 175.900 -0.686 0.000 1.146 12 Y CA 0.689 58.146 58.100 -1.071 0.000 1.164 12 Y CB -1.813 36.107 38.460 -0.900 0.000 0.982 12 Y HN 0.179 nan 8.280 nan 0.000 0.515 13 A N -0.310 122.442 122.820 -0.114 0.000 1.930 13 A HA -0.229 4.106 4.320 0.025 0.000 0.217 13 A C 2.294 179.897 177.584 0.032 0.000 1.175 13 A CA 1.645 53.701 52.037 0.032 0.000 0.627 13 A CB -0.767 18.350 19.000 0.196 0.000 0.815 13 A HN 0.502 nan 8.150 nan 0.000 0.443 14 Q N -0.301 119.419 119.800 -0.133 0.000 2.119 14 Q HA -0.111 4.244 4.340 0.025 0.000 0.201 14 Q C 1.989 177.875 176.000 -0.190 0.000 0.972 14 Q CA 1.648 57.293 55.803 -0.263 0.000 0.847 14 Q CB -0.162 28.143 28.738 -0.721 0.000 0.903 14 Q HN 0.451 nan 8.270 nan 0.000 0.433 15 V N 1.412 121.142 119.914 -0.307 0.000 2.295 15 V HA -0.244 3.891 4.120 0.025 0.000 0.246 15 V C 2.186 178.242 176.094 -0.063 0.000 1.049 15 V CA 1.864 64.031 62.300 -0.221 0.000 1.024 15 V CB -0.511 31.114 31.823 -0.329 0.000 0.648 15 V HN 0.366 nan 8.190 nan 0.000 0.447 16 E N 0.033 120.214 120.200 -0.031 0.000 2.118 16 E HA -0.238 4.127 4.350 0.025 0.000 0.195 16 E C 2.186 178.805 176.600 0.033 0.000 0.992 16 E CA 1.261 57.687 56.400 0.043 0.000 0.804 16 E CB -0.196 29.545 29.700 0.067 0.000 0.741 16 E HN 0.706 nan 8.360 nan 0.000 0.458 17 E N 0.294 120.512 120.200 0.031 0.000 2.106 17 E HA -0.102 4.263 4.350 0.025 0.000 0.192 17 E C 2.205 178.822 176.600 0.028 0.000 0.984 17 E CA 0.782 57.211 56.400 0.048 0.000 0.806 17 E CB 0.123 29.881 29.700 0.096 0.000 0.750 17 E HN 0.028 nan 8.360 nan 0.000 0.458 18 V N 0.962 120.879 119.914 0.005 0.000 2.427 18 V HA -0.206 3.929 4.120 0.025 0.000 0.248 18 V C 1.959 178.057 176.094 0.006 0.000 1.051 18 V CA 1.187 63.486 62.300 -0.001 0.000 1.048 18 V CB -0.178 31.633 31.823 -0.021 0.000 0.666 18 V HN 0.201 nan 8.190 nan 0.000 0.456 19 L N -0.114 121.115 121.223 0.010 0.000 2.418 19 L HA 0.182 4.537 4.340 0.025 0.000 0.218 19 L C 1.047 177.928 176.870 0.018 0.000 1.125 19 L CA 1.186 56.034 54.840 0.013 0.000 0.835 19 L CB -0.384 41.685 42.059 0.018 0.000 0.953 19 L HN 0.366 nan 8.230 nan 0.000 0.454 20 N N -0.782 117.932 118.700 0.023 0.000 2.685 20 N HA 0.158 4.913 4.740 0.025 0.000 0.252 20 N C -2.303 173.224 175.510 0.027 0.000 1.261 20 N CA -0.883 52.182 53.050 0.025 0.000 0.768 20 N CB 1.641 40.146 38.487 0.029 0.000 1.304 20 N HN -0.170 nan 8.380 nan 0.000 0.536 21 P HA -0.083 nan 4.420 nan 0.000 0.225 21 P C 1.350 178.667 177.300 0.028 0.000 1.148 21 P CA 0.979 64.095 63.100 0.026 0.000 0.779 21 P CB 0.209 31.921 31.700 0.021 0.000 0.780 22 S N -1.364 114.351 115.700 0.025 0.000 2.474 22 S HA -0.075 4.410 4.470 0.025 0.000 0.235 22 S C 1.644 176.259 174.600 0.026 0.000 0.997 22 S CA 0.723 58.937 58.200 0.024 0.000 0.949 22 S CB -1.181 62.032 63.200 0.021 0.000 0.766 22 S HN -0.029 nan 8.310 nan 0.000 0.517 23 L N 1.126 122.367 121.223 0.030 0.000 2.291 23 L HA 0.302 4.657 4.340 0.025 0.000 0.214 23 L C 1.248 178.140 176.870 0.036 0.000 1.120 23 L CA 0.968 55.826 54.840 0.031 0.000 0.799 23 L CB -0.962 41.120 42.059 0.038 0.000 0.925 23 L HN 0.324 nan 8.230 nan 0.000 0.446 24 K N -0.810 119.616 120.400 0.043 0.000 2.355 24 K HA 0.325 4.660 4.320 0.025 0.000 0.270 24 K C 1.257 177.877 176.600 0.033 0.000 1.003 24 K CA 0.790 57.107 56.287 0.050 0.000 0.957 24 K CB 0.300 32.835 32.500 0.058 0.000 0.939 24 K HN 0.212 nan 8.250 nan 0.000 0.482 25 G N 2.610 111.425 108.800 0.026 0.000 2.284 25 G HA2 -0.318 3.656 3.960 0.025 0.000 0.247 25 G HA3 -0.318 3.656 3.960 0.025 0.000 0.247 25 G C -0.434 174.478 174.900 0.020 0.000 1.012 25 G CA 0.907 46.018 45.100 0.019 0.000 0.618 25 G HN 0.655 nan 8.290 nan 0.000 0.521 26 K N 0.725 121.135 120.400 0.017 0.000 2.318 26 K HA 0.704 5.038 4.320 0.025 0.000 0.249 26 K C -3.059 173.541 176.600 -0.001 0.000 0.942 26 K CA -2.373 53.923 56.287 0.016 0.000 0.808 26 K CB 2.979 35.486 32.500 0.012 0.000 1.189 26 K HN 0.025 nan 8.250 nan 0.000 0.428 27 P HA -0.034 nan 4.420 nan 0.000 0.263 27 P C -0.693 176.547 177.300 -0.099 0.000 1.195 27 P CA -0.218 62.861 63.100 -0.036 0.000 0.762 27 P CB 0.654 32.345 31.700 -0.015 0.000 0.799 28 V N 5.121 124.973 119.914 -0.104 0.000 2.540 28 V HA 0.334 4.469 4.120 0.025 0.000 0.302 28 V C 0.121 176.125 176.094 -0.150 0.000 1.035 28 V CA -0.684 61.544 62.300 -0.119 0.000 0.873 28 V CB 2.453 34.258 31.823 -0.030 0.000 0.992 28 V HN 0.234 nan 8.190 nan 0.000 0.428 29 V N 5.241 125.018 119.914 -0.229 0.000 2.443 29 V HA 0.405 4.540 4.120 0.025 0.000 0.293 29 V C -0.240 175.829 176.094 -0.042 0.000 1.021 29 V CA -0.672 61.523 62.300 -0.175 0.000 0.848 29 V CB 1.869 33.500 31.823 -0.320 0.000 0.998 29 V HN 0.597 nan 8.190 nan 0.000 0.424 30 V N 4.015 123.937 119.914 0.013 0.000 2.432 30 V HA 0.346 4.481 4.120 0.025 0.000 0.271 30 V C 0.152 176.271 176.094 0.043 0.000 1.046 30 V CA -0.154 62.191 62.300 0.076 0.000 0.945 30 V CB 1.057 32.958 31.823 0.129 0.000 0.992 30 V HN 0.991 nan 8.190 nan 0.000 0.471 31 C N 4.485 123.772 119.300 -0.023 0.000 2.493 31 C HA 0.654 5.129 4.460 0.025 0.000 0.326 31 C C 0.182 174.993 174.990 -0.297 0.000 1.200 31 C CA -0.830 58.031 59.018 -0.262 0.000 1.739 31 C CB 1.655 28.994 27.740 -0.667 0.000 2.300 31 C HN 0.608 nan 8.230 nan 0.000 0.500 32 V N 3.054 122.808 119.914 -0.267 0.000 2.277 32 V HA 0.293 4.428 4.120 0.025 0.000 0.269 32 V C -0.607 175.381 176.094 -0.176 0.000 1.036 32 V CA -0.090 62.135 62.300 -0.125 0.000 0.821 32 V CB -0.359 31.463 31.823 -0.003 0.000 1.052 32 V HN 0.665 nan 8.190 nan 0.000 0.462 33 F N 3.025 123.024 119.950 0.082 0.000 2.445 33 F HA 0.229 4.771 4.527 0.026 0.000 0.359 33 F C 1.753 177.586 175.800 0.055 0.000 1.101 33 F CA -0.084 57.956 58.000 0.067 0.000 1.177 33 F CB 1.554 40.592 39.000 0.063 0.000 1.110 33 F HN 0.573 nan 8.300 nan 0.000 0.522 34 S N 1.392 117.218 115.700 0.210 0.000 2.461 34 S HA 0.193 4.678 4.470 0.025 0.000 0.228 34 S C 1.796 176.455 174.600 0.098 0.000 1.005 34 S CA 0.445 58.717 58.200 0.121 0.000 0.942 34 S CB -0.232 63.014 63.200 0.076 0.000 0.776 34 S HN 1.214 nan 8.310 nan 0.000 0.514 35 G N 1.521 110.391 108.800 0.117 0.000 2.195 35 G HA2 -0.283 3.691 3.960 0.025 0.000 0.246 35 G HA3 -0.283 3.691 3.960 0.025 0.000 0.246 35 G C 1.065 175.946 174.900 -0.033 0.000 0.984 35 G CA 0.305 45.436 45.100 0.051 0.000 0.633 35 G HN 0.340 nan 8.290 nan 0.000 0.525 36 R N -0.333 120.119 120.500 -0.079 0.000 2.132 36 R HA 0.018 4.373 4.340 0.025 0.000 0.233 36 R C 1.158 177.129 176.300 -0.548 0.000 1.125 36 R CA 1.863 57.758 56.100 -0.342 0.000 0.914 36 R CB -0.629 29.483 30.300 -0.314 0.000 0.845 36 R HN 0.483 nan 8.270 nan 0.000 0.431 37 F N -0.766 119.205 119.950 0.036 0.000 2.712 37 F HA 0.315 4.857 4.527 0.025 0.000 0.367 37 F C 0.494 176.306 175.800 0.020 0.000 1.132 37 F CA -1.114 56.899 58.000 0.022 0.000 1.066 37 F CB 0.254 39.264 39.000 0.018 0.000 1.416 37 F HN -0.093 nan 8.300 nan 0.000 0.515 38 E N 0.816 121.150 120.200 0.225 0.000 2.415 38 E HA 0.000 4.365 4.350 0.025 0.000 0.260 38 E C -0.799 175.886 176.600 0.141 0.000 1.016 38 E CA 0.423 56.882 56.400 0.099 0.000 0.924 38 E CB -0.004 29.724 29.700 0.047 0.000 0.961 38 E HN 0.607 nan 8.360 nan 0.000 0.459 39 D N 1.604 122.103 120.400 0.165 0.000 3.077 39 D HA -0.180 4.474 4.640 0.025 0.000 0.212 39 D C -0.368 176.093 176.300 0.267 0.000 1.125 39 D CA 1.366 55.535 54.000 0.281 0.000 0.970 39 D CB -1.655 39.214 40.800 0.115 0.000 1.110 39 D HN 0.450 nan 8.370 nan 0.000 0.419 40 S N -0.461 115.416 115.700 0.295 0.000 2.528 40 S HA 0.617 5.102 4.470 0.025 0.000 0.277 40 S C 0.776 175.503 174.600 0.212 0.000 1.297 40 S CA 0.620 58.973 58.200 0.254 0.000 1.052 40 S CB 2.248 65.656 63.200 0.347 0.000 0.917 40 S HN 0.891 nan 8.310 nan 0.000 0.492 41 G N 1.124 109.989 108.800 0.109 0.000 2.352 41 G HA2 0.566 4.541 3.960 0.025 0.000 0.283 41 G HA3 0.566 4.541 3.960 0.025 0.000 0.283 41 G C -1.193 173.695 174.900 -0.019 0.000 1.308 41 G CA -0.350 44.768 45.100 0.030 0.000 0.892 41 G HN 1.569 nan 8.290 nan 0.000 0.504 42 A N -1.213 121.573 122.820 -0.057 0.000 2.469 42 A HA 0.840 5.175 4.320 0.025 0.000 0.299 42 A C -0.433 177.113 177.584 -0.065 0.000 1.098 42 A CA -0.456 51.557 52.037 -0.041 0.000 0.737 42 A CB 1.844 20.836 19.000 -0.013 0.000 1.312 42 A HN 1.716 nan 8.150 nan 0.000 0.414 43 V N 1.974 121.869 119.914 -0.032 0.000 2.488 43 V HA 0.362 4.497 4.120 0.025 0.000 0.277 43 V C 1.425 177.507 176.094 -0.019 0.000 1.046 43 V CA 0.672 62.958 62.300 -0.022 0.000 0.986 43 V CB 0.603 32.426 31.823 -0.000 0.000 0.989 43 V HN 1.172 nan 8.190 nan 0.000 0.475 44 A N 4.230 127.049 122.820 -0.001 0.000 1.874 44 A HA 0.192 4.527 4.320 0.025 0.000 0.214 44 A C 1.132 178.669 177.584 -0.079 0.000 1.189 44 A CA 1.583 53.621 52.037 0.001 0.000 0.615 44 A CB 0.127 19.206 19.000 0.132 0.000 0.830 44 A HN 0.753 nan 8.150 nan 0.000 0.443 45 T N -3.440 111.078 114.554 -0.060 0.000 2.733 45 T HA 0.557 4.922 4.350 0.025 0.000 0.312 45 T C -1.771 172.892 174.700 -0.062 0.000 1.590 45 T CA 0.125 62.170 62.100 -0.091 0.000 1.005 45 T CB 1.327 70.106 68.868 -0.148 0.000 1.528 45 T HN 1.130 nan 8.240 nan 0.000 0.496 46 A N 2.248 125.012 122.820 -0.093 0.000 2.515 46 A HA 0.802 5.137 4.320 0.025 0.000 0.296 46 A C -0.353 177.141 177.584 -0.150 0.000 1.094 46 A CA -0.856 51.121 52.037 -0.099 0.000 0.718 46 A CB 1.253 20.189 19.000 -0.108 0.000 1.307 46 A HN 0.975 nan 8.150 nan 0.000 0.408 47 N N -0.210 118.407 118.700 -0.139 0.000 2.354 47 N HA 0.092 4.847 4.740 0.025 0.000 0.246 47 N C 0.168 175.446 175.510 -0.386 0.000 1.285 47 N CA 0.163 53.014 53.050 -0.332 0.000 0.925 47 N CB -0.116 38.214 38.487 -0.263 0.000 1.174 47 N HN 0.572 nan 8.380 nan 0.000 0.478 48 Y N -0.880 119.129 120.300 -0.485 0.000 2.421 48 Y HA -0.081 4.483 4.550 0.024 0.000 0.292 48 Y C 1.866 177.649 175.900 -0.194 0.000 1.136 48 Y CA 1.157 59.084 58.100 -0.289 0.000 1.255 48 Y CB -0.069 38.217 38.460 -0.290 0.000 0.991 48 Y HN 0.615 nan 8.280 nan 0.000 0.552 49 E N -0.207 119.960 120.200 -0.056 0.000 2.072 49 E HA -0.157 4.208 4.350 0.025 0.000 0.191 49 E C 2.344 178.985 176.600 0.069 0.000 0.985 49 E CA 1.245 57.642 56.400 -0.004 0.000 0.801 49 E CB -0.335 29.372 29.700 0.012 0.000 0.750 49 E HN 0.402 nan 8.360 nan 0.000 0.452 50 A N 0.412 123.246 122.820 0.024 0.000 1.970 50 A HA -0.074 4.261 4.320 0.025 0.000 0.216 50 A C 2.062 179.676 177.584 0.050 0.000 1.170 50 A CA 1.077 53.163 52.037 0.080 0.000 0.645 50 A CB -0.258 18.725 19.000 -0.028 0.000 0.816 50 A HN 0.047 nan 8.150 nan 0.000 0.447 51 R N -0.126 120.326 120.500 -0.081 0.000 2.189 51 R HA -0.060 4.294 4.340 0.025 0.000 0.223 51 R C 1.818 178.052 176.300 -0.109 0.000 1.092 51 R CA 1.263 57.286 56.100 -0.127 0.000 0.989 51 R CB -0.141 29.981 30.300 -0.296 0.000 0.876 51 R HN 0.489 nan 8.270 nan 0.000 0.457 52 K N -0.765 119.534 120.400 -0.169 0.000 2.147 52 K HA -0.120 4.215 4.320 0.025 0.000 0.205 52 K C 0.917 177.266 176.600 -0.417 0.000 1.049 52 K CA 1.169 57.251 56.287 -0.342 0.000 0.936 52 K CB 0.069 32.234 32.500 -0.558 0.000 0.722 52 K HN 0.143 nan 8.250 nan 0.000 0.446 53 F N -0.650 119.289 119.950 -0.018 0.000 2.693 53 F HA 0.221 4.763 4.527 0.024 0.000 0.303 53 F C 1.285 177.079 175.800 -0.010 0.000 1.097 53 F CA 0.277 58.271 58.000 -0.010 0.000 1.330 53 F CB 0.922 39.918 39.000 -0.006 0.000 1.067 53 F HN 0.132 nan 8.300 nan 0.000 0.565 54 G N -0.133 108.723 108.800 0.092 0.000 2.179 54 G HA2 -0.226 3.748 3.960 0.025 0.000 0.220 54 G HA3 -0.226 3.748 3.960 0.025 0.000 0.220 54 G C -0.067 174.858 174.900 0.041 0.000 0.990 54 G CA -0.136 44.994 45.100 0.051 0.000 0.646 54 G HN 0.070 nan 8.290 nan 0.000 0.517 55 V N 3.202 123.148 119.914 0.052 0.000 2.352 55 V HA 0.472 4.607 4.120 0.025 0.000 0.253 55 V C 0.761 176.843 176.094 -0.020 0.000 1.083 55 V CA 0.823 63.143 62.300 0.033 0.000 0.993 55 V CB 0.377 32.232 31.823 0.053 0.000 1.111 55 V HN 0.662 nan 8.190 nan 0.000 0.490 56 K N 3.689 124.074 120.400 -0.026 0.000 2.378 56 K HA 0.898 5.233 4.320 0.025 0.000 0.244 56 K C -0.212 176.361 176.600 -0.045 0.000 1.039 56 K CA -0.878 55.374 56.287 -0.058 0.000 0.863 56 K CB 2.012 34.474 32.500 -0.064 0.000 1.326 56 K HN 0.381 nan 8.250 nan 0.000 0.460 57 A N -0.136 122.648 122.820 -0.061 0.000 2.540 57 A HA 0.393 4.728 4.320 0.025 0.000 0.239 57 A C 1.196 178.760 177.584 -0.034 0.000 1.061 57 A CA 1.131 53.136 52.037 -0.053 0.000 0.758 57 A CB -1.210 17.747 19.000 -0.071 0.000 0.991 57 A HN 1.363 nan 8.150 nan 0.000 0.502 58 G N 1.041 109.827 108.800 -0.024 0.000 2.258 58 G HA2 -0.226 3.749 3.960 0.025 0.000 0.233 58 G HA3 -0.226 3.749 3.960 0.025 0.000 0.233 58 G C 0.437 175.332 174.900 -0.008 0.000 1.006 58 G CA 0.252 45.343 45.100 -0.015 0.000 0.620 58 G HN 1.957 nan 8.290 nan 0.000 0.511 59 I N 0.017 120.584 120.570 -0.005 0.000 2.662 59 I HA 0.658 4.843 4.170 0.025 0.000 0.291 59 I C -2.133 173.987 176.117 0.005 0.000 1.046 59 I CA -2.375 58.927 61.300 0.002 0.000 1.361 59 I CB 0.864 38.869 38.000 0.008 0.000 1.429 59 I HN -0.098 nan 8.210 nan 0.000 0.558 60 P HA 0.151 nan 4.420 nan 0.000 0.266 60 P C 0.620 177.925 177.300 0.009 0.000 1.195 60 P CA 0.122 63.227 63.100 0.008 0.000 0.768 60 P CB 0.629 32.334 31.700 0.009 0.000 0.838 61 I N 2.189 122.759 120.570 -0.001 0.000 2.335 61 I HA -0.231 3.954 4.170 0.025 0.000 0.251 61 I C 2.102 178.201 176.117 -0.030 0.000 1.129 61 I CA 1.281 62.575 61.300 -0.009 0.000 1.402 61 I CB -0.295 37.684 38.000 -0.036 0.000 1.069 61 I HN 0.186 nan 8.210 nan 0.000 0.424 62 V N 0.585 120.488 119.914 -0.019 0.000 2.343 62 V HA -0.297 3.838 4.120 0.025 0.000 0.247 62 V C 2.490 178.570 176.094 -0.023 0.000 1.051 62 V CA 2.085 64.365 62.300 -0.034 0.000 1.036 62 V CB -0.537 31.269 31.823 -0.028 0.000 0.654 62 V HN 0.493 nan 8.190 nan 0.000 0.451 63 E N 0.063 120.261 120.200 -0.003 0.000 2.110 63 E HA -0.209 4.156 4.350 0.025 0.000 0.193 63 E C 2.214 178.832 176.600 0.030 0.000 0.988 63 E CA 1.280 57.686 56.400 0.010 0.000 0.804 63 E CB -0.167 29.541 29.700 0.014 0.000 0.745 63 E HN 0.583 nan 8.360 nan 0.000 0.458 64 A N 1.170 124.021 122.820 0.053 0.000 1.930 64 A HA -0.137 4.198 4.320 0.025 0.000 0.217 64 A C 1.977 179.651 177.584 0.150 0.000 1.175 64 A CA 1.226 53.339 52.037 0.127 0.000 0.627 64 A CB -0.209 18.921 19.000 0.216 0.000 0.815 64 A HN 0.102 nan 8.150 nan 0.000 0.443 65 K N -0.244 120.166 120.400 0.017 0.000 2.217 65 K HA -0.040 4.295 4.320 0.025 0.000 0.202 65 K C 1.831 178.429 176.600 -0.004 0.000 1.051 65 K CA 1.050 57.305 56.287 -0.053 0.000 0.952 65 K CB -0.072 32.284 32.500 -0.241 0.000 0.736 65 K HN 0.404 nan 8.250 nan 0.000 0.453 66 K N 0.700 121.098 120.400 -0.003 0.000 2.097 66 K HA -0.029 4.306 4.320 0.025 0.000 0.205 66 K C 2.004 178.607 176.600 0.004 0.000 1.050 66 K CA 0.969 57.253 56.287 -0.005 0.000 0.938 66 K CB 0.037 32.533 32.500 -0.006 0.000 0.718 66 K HN 0.079 nan 8.250 nan 0.000 0.442 67 I N 0.262 120.846 120.570 0.024 0.000 2.277 67 I HA -0.132 4.052 4.170 0.025 0.000 0.243 67 I C 0.676 176.778 176.117 -0.025 0.000 1.094 67 I CA 0.890 62.200 61.300 0.016 0.000 1.393 67 I CB 0.288 38.321 38.000 0.054 0.000 1.078 67 I HN -0.022 nan 8.210 nan 0.000 0.417 68 L N 1.991 123.232 121.223 0.031 0.000 2.488 68 L HA 0.275 4.630 4.340 0.025 0.000 0.250 68 L C -1.840 175.110 176.870 0.133 0.000 1.280 68 L CA -1.070 53.778 54.840 0.014 0.000 0.929 68 L CB 1.355 43.417 42.059 0.005 0.000 1.200 68 L HN -0.104 nan 8.230 nan 0.000 0.495 69 P HA -0.036 nan 4.420 nan 0.000 0.226 69 P C 0.429 177.809 177.300 0.133 0.000 1.153 69 P CA 0.925 64.078 63.100 0.087 0.000 0.777 69 P CB 0.342 32.052 31.700 0.018 0.000 0.794 70 N N -0.445 118.312 118.700 0.095 0.000 2.236 70 N HA 0.155 4.910 4.740 0.025 0.000 0.196 70 N C 0.801 176.357 175.510 0.076 0.000 1.114 70 N CA -0.087 53.008 53.050 0.075 0.000 0.859 70 N CB -0.055 38.442 38.487 0.016 0.000 0.982 70 N HN 0.098 nan 8.380 nan 0.000 0.493 71 A N 0.368 123.241 122.820 0.089 0.000 2.386 71 A HA 0.345 4.680 4.320 0.025 0.000 0.246 71 A C 0.314 177.838 177.584 -0.101 0.000 1.089 71 A CA -0.262 51.722 52.037 -0.089 0.000 0.790 71 A CB 0.437 19.253 19.000 -0.306 0.000 1.042 71 A HN -0.005 nan 8.150 nan 0.000 0.497 72 V N 1.163 120.972 119.914 -0.175 0.000 2.432 72 V HA 0.184 4.319 4.120 0.025 0.000 0.271 72 V C -0.971 174.981 176.094 -0.235 0.000 1.046 72 V CA 0.254 62.506 62.300 -0.080 0.000 0.945 72 V CB -0.288 31.519 31.823 -0.026 0.000 0.992 72 V HN 0.625 nan 8.190 nan 0.000 0.471 73 Y N 5.609 125.968 120.300 0.097 0.000 2.417 73 Y HA 0.586 5.150 4.550 0.024 0.000 0.336 73 Y C 0.086 176.099 175.900 0.188 0.000 0.961 73 Y CA -0.440 57.742 58.100 0.138 0.000 1.215 73 Y CB 1.145 39.712 38.460 0.179 0.000 1.120 73 Y HN 0.456 nan 8.280 nan 0.000 0.499 74 L N 6.544 127.912 121.223 0.243 0.000 2.325 74 L HA 0.561 4.916 4.340 0.025 0.000 0.278 74 L C -2.309 174.742 176.870 0.302 0.000 1.023 74 L CA -2.349 52.635 54.840 0.241 0.000 0.811 74 L CB 1.719 43.873 42.059 0.158 0.000 1.249 74 L HN 0.358 nan 8.230 nan 0.000 0.431 75 P HA 0.048 nan 4.420 nan 0.000 0.275 75 P C -0.634 176.801 177.300 0.225 0.000 1.227 75 P CA -0.450 62.878 63.100 0.378 0.000 0.781 75 P CB 0.868 32.792 31.700 0.373 0.000 0.906 76 M N 3.979 123.694 119.600 0.192 0.000 2.246 76 M HA 0.038 4.532 4.480 0.025 0.000 0.350 76 M C 0.364 176.684 176.300 0.034 0.000 1.406 76 M CA 0.523 55.949 55.300 0.210 0.000 1.089 76 M CB 0.012 32.747 32.600 0.224 0.000 1.782 76 M HN 0.226 nan 8.290 nan 0.000 0.457 77 R N 3.971 124.334 120.500 -0.227 0.000 2.860 77 R HA 0.102 4.457 4.340 0.025 0.000 0.282 77 R C 0.589 176.264 176.300 -1.041 0.000 1.408 77 R CA -0.381 55.403 56.100 -0.528 0.000 1.636 77 R CB 0.408 30.429 30.300 -0.465 0.000 1.187 77 R HN 0.638 nan 8.270 nan 0.000 0.611 78 K N 1.607 121.673 120.400 -0.557 0.000 2.113 78 K HA -0.213 4.122 4.320 0.025 0.000 0.208 78 K C 0.938 177.339 176.600 -0.333 0.000 1.047 78 K CA 1.882 57.925 56.287 -0.406 0.000 0.928 78 K CB 0.363 32.814 32.500 -0.082 0.000 0.716 78 K HN 0.277 nan 8.250 nan 0.000 0.446 79 E N -0.379 119.662 120.200 -0.266 0.000 2.072 79 E HA -0.106 4.258 4.350 0.025 0.000 0.191 79 E C 1.987 178.486 176.600 -0.169 0.000 0.985 79 E CA 1.236 57.549 56.400 -0.145 0.000 0.801 79 E CB -0.332 29.312 29.700 -0.094 0.000 0.750 79 E HN 0.064 nan 8.360 nan 0.000 0.452 80 V N 0.703 120.428 119.914 -0.316 0.000 2.295 80 V HA -0.273 3.861 4.120 0.025 0.000 0.246 80 V C 1.829 177.839 176.094 -0.140 0.000 1.049 80 V CA 1.778 63.923 62.300 -0.257 0.000 1.024 80 V CB -0.661 30.955 31.823 -0.345 0.000 0.648 80 V HN 0.264 nan 8.190 nan 0.000 0.447 81 Y N 0.109 120.319 120.300 -0.151 0.000 2.293 81 Y HA -0.152 4.411 4.550 0.021 0.000 0.291 81 Y C 2.537 178.533 175.900 0.160 0.000 1.137 81 Y CA 1.053 59.073 58.100 -0.133 0.000 1.202 81 Y CB -1.064 37.128 38.460 -0.448 0.000 0.990 81 Y HN 0.276 nan 8.280 nan 0.000 0.537 82 Q N 0.749 120.665 119.800 0.193 0.000 2.079 82 Q HA -0.159 4.196 4.340 0.025 0.000 0.200 82 Q C 1.965 178.065 176.000 0.167 0.000 0.974 82 Q CA 1.762 57.683 55.803 0.196 0.000 0.840 82 Q CB -0.266 28.537 28.738 0.108 0.000 0.898 82 Q HN 0.560 nan 8.270 nan 0.000 0.430 83 Q N -0.935 118.929 119.800 0.106 0.000 2.119 83 Q HA -0.085 4.270 4.340 0.025 0.000 0.201 83 Q C 2.093 178.164 176.000 0.118 0.000 0.972 83 Q CA 1.547 57.401 55.803 0.085 0.000 0.847 83 Q CB 0.072 28.834 28.738 0.040 0.000 0.903 83 Q HN 0.259 nan 8.270 nan 0.000 0.433 84 V N 0.360 120.371 119.914 0.163 0.000 2.343 84 V HA -0.262 3.873 4.120 0.025 0.000 0.247 84 V C 2.357 178.604 176.094 0.255 0.000 1.051 84 V CA 1.898 64.313 62.300 0.191 0.000 1.036 84 V CB -0.620 31.327 31.823 0.208 0.000 0.654 84 V HN 0.357 nan 8.190 nan 0.000 0.451 85 S N -0.142 115.798 115.700 0.400 0.000 2.359 85 S HA -0.233 4.252 4.470 0.025 0.000 0.224 85 S C 2.244 176.965 174.600 0.203 0.000 1.035 85 S CA 2.231 60.636 58.200 0.342 0.000 1.018 85 S CB -0.367 63.033 63.200 0.334 0.000 0.876 85 S HN 0.614 nan 8.310 nan 0.000 0.448 86 S N 1.308 117.102 115.700 0.157 0.000 2.383 86 S HA -0.045 4.439 4.470 0.025 0.000 0.229 86 S C 1.982 176.630 174.600 0.081 0.000 1.030 86 S CA 1.006 59.269 58.200 0.104 0.000 1.002 86 S CB -0.333 62.917 63.200 0.082 0.000 0.829 86 S HN 0.510 nan 8.310 nan 0.000 0.467 87 R N 0.521 121.065 120.500 0.074 0.000 2.066 87 R HA 0.032 4.387 4.340 0.025 0.000 0.232 87 R C 2.224 178.542 176.300 0.031 0.000 1.131 87 R CA 1.282 57.409 56.100 0.045 0.000 0.955 87 R CB -0.545 29.776 30.300 0.035 0.000 0.851 87 R HN 0.412 nan 8.270 nan 0.000 0.432 88 I N 0.623 121.202 120.570 0.014 0.000 2.226 88 I HA -0.278 3.907 4.170 0.025 0.000 0.245 88 I C 2.326 178.474 176.117 0.052 0.000 1.100 88 I CA 1.000 62.273 61.300 -0.046 0.000 1.374 88 I CB -0.204 37.619 38.000 -0.295 0.000 1.057 88 I HN 0.114 nan 8.210 nan 0.000 0.413 89 M N 0.302 119.970 119.600 0.114 0.000 2.149 89 M HA -0.191 4.303 4.480 0.025 0.000 0.261 89 M C 1.938 178.287 176.300 0.082 0.000 1.064 89 M CA 1.645 57.013 55.300 0.113 0.000 1.102 89 M CB -1.630 31.030 32.600 0.101 0.000 1.369 89 M HN 0.261 nan 8.290 nan 0.000 0.408 90 N N 0.628 119.366 118.700 0.063 0.000 2.223 90 N HA -0.047 4.708 4.740 0.025 0.000 0.185 90 N C 1.878 177.417 175.510 0.048 0.000 1.016 90 N CA 0.982 54.060 53.050 0.047 0.000 0.863 90 N CB -0.390 38.117 38.487 0.033 0.000 0.983 90 N HN 0.392 nan 8.380 nan 0.000 0.429 91 L N 0.319 121.578 121.223 0.060 0.000 2.093 91 L HA -0.068 4.286 4.340 0.025 0.000 0.208 91 L C 2.075 179.056 176.870 0.185 0.000 1.085 91 L CA 0.730 55.625 54.840 0.092 0.000 0.755 91 L CB -0.394 41.718 42.059 0.088 0.000 0.904 91 L HN 0.120 nan 8.230 nan 0.000 0.435 92 L N -0.661 120.669 121.223 0.179 0.000 2.141 92 L HA -0.151 4.204 4.340 0.025 0.000 0.209 92 L C 2.704 179.703 176.870 0.216 0.000 1.094 92 L CA 0.926 55.912 54.840 0.243 0.000 0.763 92 L CB -0.467 41.674 42.059 0.137 0.000 0.908 92 L HN 0.202 nan 8.230 nan 0.000 0.437 93 R N -0.043 120.525 120.500 0.115 0.000 2.159 93 R HA -0.144 4.211 4.340 0.025 0.000 0.237 93 R C 1.986 178.296 176.300 0.017 0.000 1.131 93 R CA 0.878 57.018 56.100 0.066 0.000 0.982 93 R CB -0.137 30.186 30.300 0.039 0.000 0.868 93 R HN 0.356 nan 8.270 nan 0.000 0.453 94 E N -0.359 119.807 120.200 -0.057 0.000 2.268 94 E HA -0.155 4.210 4.350 0.025 0.000 0.195 94 E C 1.104 177.496 176.600 -0.346 0.000 0.995 94 E CA 1.119 57.371 56.400 -0.246 0.000 0.836 94 E CB 0.054 29.502 29.700 -0.420 0.000 0.763 94 E HN 0.513 nan 8.360 nan 0.000 0.491 95 Y N -0.488 119.822 120.300 0.017 0.000 2.497 95 Y HA 0.202 4.766 4.550 0.023 0.000 0.265 95 Y C 1.059 176.975 175.900 0.027 0.000 1.111 95 Y CA 0.039 58.151 58.100 0.019 0.000 1.288 95 Y CB 0.896 39.367 38.460 0.017 0.000 1.082 95 Y HN -0.221 nan 8.280 nan 0.000 0.536 96 S N -1.153 114.634 115.700 0.146 0.000 2.537 96 S HA 0.290 4.775 4.470 0.025 0.000 0.271 96 S C -0.068 174.575 174.600 0.070 0.000 1.148 96 S CA -0.587 57.674 58.200 0.102 0.000 0.868 96 S CB 1.226 64.497 63.200 0.118 0.000 1.115 96 S HN 0.114 nan 8.310 nan 0.000 0.461 97 E N 1.685 121.916 120.200 0.053 0.000 2.216 97 E HA 0.122 4.487 4.350 0.025 0.000 0.192 97 E C -0.223 176.407 176.600 0.050 0.000 0.988 97 E CA 0.849 57.274 56.400 0.042 0.000 0.834 97 E CB 0.174 29.892 29.700 0.030 0.000 0.772 97 E HN 0.420 nan 8.360 nan 0.000 0.479 98 K N 1.028 121.465 120.400 0.061 0.000 2.266 98 K HA 0.389 4.724 4.320 0.025 0.000 0.274 98 K C -0.734 175.920 176.600 0.090 0.000 1.090 98 K CA -0.156 56.171 56.287 0.067 0.000 0.925 98 K CB 1.188 33.725 32.500 0.062 0.000 1.225 98 K HN 0.029 nan 8.250 nan 0.000 0.458 99 I N 1.348 121.972 120.570 0.090 0.000 2.582 99 I HA 0.197 4.382 4.170 0.025 0.000 0.292 99 I C -1.331 174.856 176.117 0.116 0.000 1.066 99 I CA -0.600 60.767 61.300 0.112 0.000 1.053 99 I CB 1.960 40.019 38.000 0.098 0.000 1.241 99 I HN 0.580 nan 8.210 nan 0.000 0.421 100 E N 8.184 128.483 120.200 0.165 0.000 2.207 100 E HA 0.306 4.671 4.350 0.025 0.000 0.250 100 E C -1.246 175.472 176.600 0.197 0.000 0.890 100 E CA -0.774 55.730 56.400 0.173 0.000 0.749 100 E CB 0.946 30.757 29.700 0.185 0.000 1.193 100 E HN 0.453 nan 8.360 nan 0.000 0.423 101 I N 4.343 124.985 120.570 0.120 0.000 2.421 101 I HA 0.068 4.253 4.170 0.025 0.000 0.291 101 I C 1.082 177.259 176.117 0.100 0.000 1.089 101 I CA 0.284 61.631 61.300 0.079 0.000 1.354 101 I CB 0.146 38.176 38.000 0.050 0.000 1.413 101 I HN 0.670 nan 8.210 nan 0.000 0.513 102 A N 5.276 128.165 122.820 0.115 0.000 2.044 102 A HA 0.250 4.585 4.320 0.025 0.000 0.213 102 A C 1.014 178.639 177.584 0.068 0.000 1.169 102 A CA 0.961 53.092 52.037 0.157 0.000 0.724 102 A CB 0.168 19.367 19.000 0.332 0.000 0.840 102 A HN 0.763 nan 8.150 nan 0.000 0.463 103 S N -2.629 113.067 115.700 -0.008 0.000 2.694 103 S HA 0.358 4.843 4.470 0.025 0.000 0.273 103 S C 0.518 175.071 174.600 -0.078 0.000 1.180 103 S CA 0.135 58.319 58.200 -0.027 0.000 0.864 103 S CB -0.193 62.984 63.200 -0.037 0.000 1.198 103 S HN 0.326 nan 8.310 nan 0.000 0.499 104 I N 1.316 121.866 120.570 -0.032 0.000 2.567 104 I HA -0.074 4.110 4.170 0.025 0.000 0.257 104 I C 0.750 176.701 176.117 -0.276 0.000 1.184 104 I CA 2.166 63.467 61.300 0.002 0.000 1.451 104 I CB -0.107 38.030 38.000 0.229 0.000 1.089 104 I HN 0.782 nan 8.210 nan 0.000 0.441 105 D N -0.975 119.100 120.400 -0.542 0.000 2.636 105 D HA 0.143 4.798 4.640 0.025 0.000 0.270 105 D C -0.225 175.223 176.300 -1.421 0.000 1.430 105 D CA -0.218 52.992 54.000 -1.316 0.000 0.796 105 D CB -0.102 40.104 40.800 -0.991 0.000 1.117 105 D HN 0.296 nan 8.370 nan 0.000 0.480 106 E N -0.057 119.643 120.200 -0.833 0.000 2.293 106 E HA 0.772 5.137 4.350 0.025 0.000 0.270 106 E C -1.358 174.968 176.600 -0.457 0.000 0.879 106 E CA -1.177 54.806 56.400 -0.694 0.000 0.756 106 E CB 2.507 32.015 29.700 -0.320 0.000 1.208 106 E HN 0.228 nan 8.360 nan 0.000 0.428 107 A N 2.086 124.599 122.820 -0.512 0.000 2.574 107 A HA 0.623 4.957 4.320 0.025 0.000 0.297 107 A C -1.986 175.466 177.584 -0.221 0.000 1.062 107 A CA -0.619 51.294 52.037 -0.206 0.000 0.686 107 A CB 0.786 19.727 19.000 -0.097 0.000 1.285 107 A HN 0.555 nan 8.150 nan 0.000 0.403 108 Y N 0.771 121.149 120.300 0.129 0.000 2.341 108 Y HA 0.621 5.183 4.550 0.019 0.000 0.337 108 Y C -0.347 175.624 175.900 0.119 0.000 1.014 108 Y CA -0.630 57.584 58.100 0.190 0.000 1.111 108 Y CB 1.750 40.335 38.460 0.209 0.000 1.194 108 Y HN 0.477 nan 8.280 nan 0.000 0.462 109 L N 3.591 124.965 121.223 0.252 0.000 2.333 109 L HA 0.292 4.646 4.340 0.025 0.000 0.280 109 L C -0.465 176.513 176.870 0.181 0.000 1.004 109 L CA -0.600 54.348 54.840 0.179 0.000 0.820 109 L CB 1.314 43.452 42.059 0.131 0.000 1.247 109 L HN 0.555 nan 8.230 nan 0.000 0.416 110 D N 4.027 124.515 120.400 0.147 0.000 2.393 110 D HA 0.166 4.821 4.640 0.025 0.000 0.232 110 D C 0.695 177.056 176.300 0.101 0.000 1.192 110 D CA -0.129 53.943 54.000 0.120 0.000 0.882 110 D CB 0.724 41.579 40.800 0.092 0.000 1.038 110 D HN 0.535 nan 8.370 nan 0.000 0.499 111 I N 0.562 121.193 120.570 0.102 0.000 3.891 111 I HA 0.137 4.322 4.170 0.025 0.000 0.331 111 I C 1.207 177.360 176.117 0.059 0.000 1.406 111 I CA -0.536 60.815 61.300 0.086 0.000 1.139 111 I CB 0.253 38.311 38.000 0.095 0.000 1.056 111 I HN -0.029 nan 8.210 nan 0.000 0.399 112 S N 1.709 117.438 115.700 0.048 0.000 2.387 112 S HA -0.180 4.305 4.470 0.025 0.000 0.230 112 S C 1.363 175.971 174.600 0.014 0.000 1.035 112 S CA 1.936 60.148 58.200 0.021 0.000 1.014 112 S CB -0.297 62.914 63.200 0.019 0.000 0.836 112 S HN 0.603 nan 8.310 nan 0.000 0.466 113 D N 0.252 120.667 120.400 0.024 0.000 2.348 113 D HA 0.067 4.722 4.640 0.025 0.000 0.211 113 D C 1.588 177.903 176.300 0.026 0.000 0.998 113 D CA 0.480 54.492 54.000 0.020 0.000 0.873 113 D CB 0.095 40.908 40.800 0.022 0.000 0.925 113 D HN 0.235 nan 8.370 nan 0.000 0.524 114 K N 0.466 120.888 120.400 0.037 0.000 2.284 114 K HA 0.093 4.427 4.320 0.025 0.000 0.198 114 K C 0.981 177.606 176.600 0.043 0.000 1.048 114 K CA 0.280 56.596 56.287 0.047 0.000 0.987 114 K CB 1.000 33.542 32.500 0.071 0.000 0.800 114 K HN 0.136 nan 8.250 nan 0.000 0.486 115 V N -2.376 117.557 119.914 0.031 0.000 3.078 115 V HA 0.458 4.593 4.120 0.025 0.000 0.311 115 V C 0.526 176.616 176.094 -0.006 0.000 1.138 115 V CA -1.053 61.260 62.300 0.023 0.000 1.007 115 V CB 2.380 34.225 31.823 0.037 0.000 1.045 115 V HN -0.101 nan 8.190 nan 0.000 0.432 116 R N 0.818 121.311 120.500 -0.011 0.000 2.237 116 R HA 0.322 4.677 4.340 0.025 0.000 0.195 116 R C -0.341 175.919 176.300 -0.067 0.000 0.956 116 R CA 1.033 57.115 56.100 -0.031 0.000 1.029 116 R CB 0.202 30.493 30.300 -0.014 0.000 0.972 116 R HN 1.027 nan 8.270 nan 0.000 0.493 117 D N -3.689 116.671 120.400 -0.068 0.000 2.768 117 D HA -0.007 4.648 4.640 0.025 0.000 0.327 117 D C -0.094 176.168 176.300 -0.065 0.000 1.302 117 D CA -0.755 53.173 54.000 -0.120 0.000 0.897 117 D CB -0.154 40.619 40.800 -0.045 0.000 1.420 117 D HN -0.281 nan 8.370 nan 0.000 0.494 118 Y N -0.232 120.093 120.300 0.042 0.000 2.373 118 Y HA 0.104 4.668 4.550 0.024 0.000 0.293 118 Y C 2.518 178.466 175.900 0.081 0.000 1.129 118 Y CA 1.083 59.219 58.100 0.060 0.000 1.226 118 Y CB -0.215 38.272 38.460 0.044 0.000 1.000 118 Y HN 0.424 nan 8.280 nan 0.000 0.549 119 R N 0.704 121.318 120.500 0.190 0.000 2.075 119 R HA -0.161 4.194 4.340 0.025 0.000 0.232 119 R C 1.790 178.190 176.300 0.167 0.000 1.126 119 R CA 1.802 57.984 56.100 0.136 0.000 0.963 119 R CB -0.104 30.237 30.300 0.069 0.000 0.858 119 R HN 0.380 nan 8.270 nan 0.000 0.435 120 E N -0.127 120.147 120.200 0.124 0.000 2.150 120 E HA -0.137 4.228 4.350 0.025 0.000 0.193 120 E C 1.928 178.603 176.600 0.125 0.000 0.985 120 E CA 0.920 57.384 56.400 0.106 0.000 0.814 120 E CB -0.034 29.705 29.700 0.065 0.000 0.752 120 E HN 0.451 nan 8.360 nan 0.000 0.466 121 A N 0.962 123.875 122.820 0.155 0.000 1.902 121 A HA -0.223 4.112 4.320 0.025 0.000 0.217 121 A C 2.027 179.712 177.584 0.169 0.000 1.181 121 A CA 1.351 53.489 52.037 0.168 0.000 0.623 121 A CB -0.799 18.351 19.000 0.250 0.000 0.818 121 A HN 0.401 nan 8.150 nan 0.000 0.443 122 Y N 1.380 121.735 120.300 0.091 0.000 2.145 122 Y HA -0.240 4.325 4.550 0.025 0.000 0.286 122 Y C 2.172 178.088 175.900 0.027 0.000 1.145 122 Y CA 2.189 60.322 58.100 0.054 0.000 1.148 122 Y CB -0.201 38.291 38.460 0.052 0.000 0.981 122 Y HN 0.332 nan 8.280 nan 0.000 0.507 123 N N 0.367 119.179 118.700 0.186 0.000 2.223 123 N HA -0.164 4.591 4.740 0.025 0.000 0.185 123 N C 1.756 177.255 175.510 -0.018 0.000 1.016 123 N CA 1.311 54.409 53.050 0.080 0.000 0.863 123 N CB -0.575 37.984 38.487 0.121 0.000 0.983 123 N HN 0.408 nan 8.380 nan 0.000 0.429 124 L N 0.848 122.066 121.223 -0.008 0.000 2.072 124 L HA 0.099 4.454 4.340 0.025 0.000 0.205 124 L C 2.066 178.837 176.870 -0.166 0.000 1.079 124 L CA 1.550 56.359 54.840 -0.052 0.000 0.752 124 L CB -1.135 40.925 42.059 0.003 0.000 0.906 124 L HN 0.129 nan 8.230 nan 0.000 0.436 125 G N -0.249 108.454 108.800 -0.163 0.000 2.469 125 G HA2 -0.269 3.706 3.960 0.025 0.000 0.219 125 G HA3 -0.269 3.706 3.960 0.025 0.000 0.219 125 G C 1.625 176.363 174.900 -0.270 0.000 1.150 125 G CA 1.235 46.200 45.100 -0.224 0.000 0.763 125 G HN 0.434 nan 8.290 nan 0.000 0.561 126 L N -0.122 120.922 121.223 -0.299 0.000 2.093 126 L HA -0.023 4.332 4.340 0.025 0.000 0.208 126 L C 2.765 179.539 176.870 -0.160 0.000 1.085 126 L CA 1.363 56.059 54.840 -0.239 0.000 0.755 126 L CB -0.351 41.581 42.059 -0.212 0.000 0.904 126 L HN 0.353 nan 8.230 nan 0.000 0.435 127 E N 0.741 120.853 120.200 -0.146 0.000 2.077 127 E HA -0.237 4.128 4.350 0.025 0.000 0.193 127 E C 2.292 178.774 176.600 -0.198 0.000 0.989 127 E CA 1.241 57.575 56.400 -0.110 0.000 0.800 127 E CB -0.000 29.670 29.700 -0.050 0.000 0.746 127 E HN 0.436 nan 8.360 nan 0.000 0.452 128 I N 0.683 121.024 120.570 -0.382 0.000 2.252 128 I HA -0.269 3.915 4.170 0.025 0.000 0.245 128 I C 2.402 178.383 176.117 -0.228 0.000 1.102 128 I CA 1.169 62.188 61.300 -0.470 0.000 1.385 128 I CB -0.101 37.569 38.000 -0.550 0.000 1.064 128 I HN 0.037 nan 8.210 nan 0.000 0.414 129 K N 0.521 120.808 120.400 -0.188 0.000 2.026 129 K HA -0.159 4.176 4.320 0.025 0.000 0.208 129 K C 1.896 178.438 176.600 -0.098 0.000 1.048 129 K CA 1.478 57.685 56.287 -0.134 0.000 0.929 129 K CB -0.196 32.227 32.500 -0.129 0.000 0.713 129 K HN 0.275 nan 8.250 nan 0.000 0.439 130 N N 1.007 119.656 118.700 -0.084 0.000 2.188 130 N HA -0.157 4.598 4.740 0.025 0.000 0.184 130 N C 1.642 177.134 175.510 -0.029 0.000 1.018 130 N CA 1.084 54.105 53.050 -0.048 0.000 0.858 130 N CB -0.095 38.373 38.487 -0.032 0.000 0.989 130 N HN 0.050 nan 8.380 nan 0.000 0.426 131 K N 1.520 121.908 120.400 -0.020 0.000 2.057 131 K HA 0.103 4.438 4.320 0.025 0.000 0.206 131 K C 1.872 178.468 176.600 -0.007 0.000 1.050 131 K CA 0.831 57.132 56.287 0.024 0.000 0.935 131 K CB -0.395 32.176 32.500 0.119 0.000 0.715 131 K HN 0.134 nan 8.250 nan 0.000 0.439 132 I N 0.242 120.783 120.570 -0.049 0.000 2.394 132 I HA -0.199 3.986 4.170 0.025 0.000 0.251 132 I C 2.006 178.073 176.117 -0.083 0.000 1.136 132 I CA 0.492 61.739 61.300 -0.088 0.000 1.425 132 I CB -0.156 37.749 38.000 -0.157 0.000 1.079 132 I HN 0.122 nan 8.210 nan 0.000 0.425 133 L N 0.797 121.980 121.223 -0.067 0.000 2.109 133 L HA -0.156 4.199 4.340 0.025 0.000 0.207 133 L C 2.346 179.197 176.870 -0.033 0.000 1.086 133 L CA 1.807 56.617 54.840 -0.051 0.000 0.760 133 L CB -0.441 41.592 42.059 -0.043 0.000 0.910 133 L HN 0.158 nan 8.230 nan 0.000 0.437 134 E N -0.790 119.396 120.200 -0.023 0.000 2.038 134 E HA -0.218 4.147 4.350 0.025 0.000 0.195 134 E C 2.002 178.594 176.600 -0.012 0.000 1.000 134 E CA 1.305 57.698 56.400 -0.011 0.000 0.803 134 E CB -0.002 29.697 29.700 -0.001 0.000 0.750 134 E HN 0.307 nan 8.360 nan 0.000 0.448 135 K N 0.150 120.541 120.400 -0.015 0.000 2.098 135 K HA -0.002 4.333 4.320 0.025 0.000 0.203 135 K C 1.597 178.185 176.600 -0.021 0.000 1.051 135 K CA 0.885 57.164 56.287 -0.013 0.000 0.957 135 K CB 0.290 32.785 32.500 -0.009 0.000 0.738 135 K HN 0.060 nan 8.250 nan 0.000 0.447 136 E N 0.171 120.349 120.200 -0.036 0.000 2.572 136 E HA 0.068 4.433 4.350 0.025 0.000 0.220 136 E C -0.328 176.246 176.600 -0.044 0.000 0.945 136 E CA -0.064 56.311 56.400 -0.041 0.000 1.070 136 E CB 0.713 30.373 29.700 -0.065 0.000 1.090 136 E HN 0.028 nan 8.360 nan 0.000 0.506 137 K N 0.920 121.295 120.400 -0.043 0.000 3.035 137 K HA -0.173 4.162 4.320 0.025 0.000 0.262 137 K C -0.118 176.451 176.600 -0.052 0.000 1.024 137 K CA 0.609 56.873 56.287 -0.037 0.000 0.748 137 K CB -1.498 30.989 32.500 -0.021 0.000 1.247 137 K HN 0.193 nan 8.250 nan 0.000 0.482 138 I N 1.457 121.977 120.570 -0.082 0.000 2.404 138 I HA 0.128 4.313 4.170 0.025 0.000 0.293 138 I C 1.192 177.241 176.117 -0.113 0.000 0.992 138 I CA -0.370 60.865 61.300 -0.108 0.000 1.149 138 I CB 1.825 39.737 38.000 -0.145 0.000 1.315 138 I HN 0.114 nan 8.210 nan 0.000 0.446 139 T N 4.266 118.768 114.554 -0.087 0.000 2.909 139 T HA 0.691 5.056 4.350 0.025 0.000 0.289 139 T C -0.099 174.575 174.700 -0.044 0.000 1.005 139 T CA -0.556 61.510 62.100 -0.056 0.000 1.084 139 T CB 1.724 70.586 68.868 -0.009 0.000 0.975 139 T HN 0.493 nan 8.240 nan 0.000 0.509 140 V N -0.565 119.330 119.914 -0.032 0.000 3.130 140 V HA 0.869 5.003 4.120 0.025 0.000 0.310 140 V C -0.506 175.585 176.094 -0.006 0.000 1.158 140 V CA -0.913 61.397 62.300 0.016 0.000 1.029 140 V CB 1.840 33.680 31.823 0.028 0.000 1.057 140 V HN 1.019 nan 8.190 nan 0.000 0.436 141 T N 1.734 116.286 114.554 -0.004 0.000 2.823 141 T HA 0.708 5.073 4.350 0.025 0.000 0.279 141 T C -0.621 174.048 174.700 -0.052 0.000 0.998 141 T CA -0.345 61.745 62.100 -0.016 0.000 0.994 141 T CB 1.515 70.397 68.868 0.023 0.000 0.960 141 T HN 0.766 nan 8.240 nan 0.000 0.448 142 V N 2.433 122.323 119.914 -0.041 0.000 2.459 142 V HA 0.787 4.922 4.120 0.025 0.000 0.295 142 V C 0.558 176.681 176.094 0.047 0.000 1.029 142 V CA -0.642 61.635 62.300 -0.038 0.000 0.874 142 V CB 1.783 33.555 31.823 -0.086 0.000 0.985 142 V HN 1.033 nan 8.190 nan 0.000 0.438 143 G N 4.371 113.255 108.800 0.140 0.000 2.452 143 G HA2 0.800 4.775 3.960 0.025 0.000 0.324 143 G HA3 0.800 4.775 3.960 0.025 0.000 0.324 143 G C -1.234 173.771 174.900 0.175 0.000 1.214 143 G CA -0.502 44.700 45.100 0.170 0.000 0.947 143 G HN 0.587 nan 8.290 nan 0.000 0.478 144 I N 1.124 121.774 120.570 0.134 0.000 2.533 144 I HA 0.607 4.792 4.170 0.025 0.000 0.290 144 I C 0.003 176.185 176.117 0.108 0.000 1.056 144 I CA -0.369 61.026 61.300 0.158 0.000 1.057 144 I CB 2.335 40.435 38.000 0.166 0.000 1.240 144 I HN 0.587 nan 8.210 nan 0.000 0.423 145 S N 3.014 118.839 115.700 0.207 0.000 2.755 145 S HA 0.294 4.779 4.470 0.025 0.000 0.286 145 S C 0.223 175.020 174.600 0.329 0.000 1.207 145 S CA -0.644 57.672 58.200 0.192 0.000 0.892 145 S CB 1.267 64.568 63.200 0.168 0.000 1.240 145 S HN 0.732 nan 8.310 nan 0.000 0.525 146 K N 0.372 120.936 120.400 0.273 0.000 2.365 146 K HA 0.093 4.428 4.320 0.025 0.000 0.197 146 K C 0.228 176.957 176.600 0.214 0.000 1.042 146 K CA 0.958 57.383 56.287 0.231 0.000 0.987 146 K CB -0.430 32.162 32.500 0.154 0.000 0.779 146 K HN 0.483 nan 8.250 nan 0.000 0.484 147 N N -0.822 118.038 118.700 0.266 0.000 2.972 147 N HA 0.147 4.902 4.740 0.025 0.000 0.262 147 N C -0.320 175.355 175.510 0.276 0.000 1.478 147 N CA -1.069 52.158 53.050 0.295 0.000 0.841 147 N CB 1.082 39.826 38.487 0.429 0.000 1.512 147 N HN -0.262 nan 8.380 nan 0.000 0.548 148 K N -0.488 120.060 120.400 0.247 0.000 2.057 148 K HA -0.045 4.290 4.320 0.025 0.000 0.207 148 K C 1.358 177.999 176.600 0.067 0.000 1.049 148 K CA 1.476 57.839 56.287 0.127 0.000 0.931 148 K CB -0.362 32.011 32.500 -0.211 0.000 0.714 148 K HN 0.336 nan 8.250 nan 0.000 0.440 149 V N 0.713 120.574 119.914 -0.088 0.000 2.261 149 V HA -0.223 3.911 4.120 0.025 0.000 0.246 149 V C 1.961 177.869 176.094 -0.310 0.000 1.047 149 V CA 1.764 63.872 62.300 -0.319 0.000 1.015 149 V CB -0.483 30.939 31.823 -0.667 0.000 0.642 149 V HN 0.162 nan 8.190 nan 0.000 0.446 150 F N 0.417 120.313 119.950 -0.090 0.000 2.407 150 F HA 0.044 4.587 4.527 0.027 0.000 0.299 150 F C 2.304 178.084 175.800 -0.033 0.000 1.097 150 F CA 0.929 58.893 58.000 -0.060 0.000 1.422 150 F CB -0.688 38.292 39.000 -0.034 0.000 1.067 150 F HN 0.071 nan 8.300 nan 0.000 0.539 151 A N -0.013 122.894 122.820 0.145 0.000 1.898 151 A HA -0.213 4.122 4.320 0.025 0.000 0.216 151 A C 2.279 179.820 177.584 -0.072 0.000 1.181 151 A CA 1.728 53.837 52.037 0.119 0.000 0.620 151 A CB -0.608 18.534 19.000 0.235 0.000 0.819 151 A HN 0.324 nan 8.150 nan 0.000 0.442 152 K N -0.265 119.919 120.400 -0.360 0.000 2.057 152 K HA -0.056 4.279 4.320 0.025 0.000 0.206 152 K C 1.829 178.276 176.600 -0.254 0.000 1.050 152 K CA 1.449 57.314 56.287 -0.704 0.000 0.935 152 K CB -0.308 31.758 32.500 -0.723 0.000 0.715 152 K HN 0.483 nan 8.250 nan 0.000 0.439 153 I N 1.191 121.650 120.570 -0.185 0.000 2.208 153 I HA -0.284 3.901 4.170 0.025 0.000 0.245 153 I C 2.484 178.595 176.117 -0.010 0.000 1.097 153 I CA 1.214 62.450 61.300 -0.106 0.000 1.363 153 I CB -0.382 37.523 38.000 -0.157 0.000 1.051 153 I HN 0.270 nan 8.210 nan 0.000 0.413 154 A N 0.747 123.586 122.820 0.033 0.000 1.908 154 A HA -0.197 4.138 4.320 0.025 0.000 0.218 154 A C 2.541 180.170 177.584 0.076 0.000 1.181 154 A CA 1.991 54.067 52.037 0.064 0.000 0.627 154 A CB -0.828 18.221 19.000 0.081 0.000 0.818 154 A HN 0.445 nan 8.150 nan 0.000 0.445 155 A N -0.183 122.706 122.820 0.116 0.000 1.930 155 A HA -0.147 4.187 4.320 0.025 0.000 0.217 155 A C 1.746 179.395 177.584 0.107 0.000 1.175 155 A CA 1.779 53.910 52.037 0.156 0.000 0.627 155 A CB -0.563 18.644 19.000 0.346 0.000 0.815 155 A HN 0.447 nan 8.150 nan 0.000 0.443 156 D N -0.200 120.246 120.400 0.076 0.000 2.149 156 D HA -0.161 4.493 4.640 0.025 0.000 0.198 156 D C 1.908 178.234 176.300 0.043 0.000 0.990 156 D CA 1.460 55.490 54.000 0.052 0.000 0.839 156 D CB -0.338 40.470 40.800 0.013 0.000 0.948 156 D HN 0.515 nan 8.370 nan 0.000 0.460 157 M N -0.203 119.419 119.600 0.036 0.000 2.319 157 M HA -0.015 4.480 4.480 0.025 0.000 0.265 157 M C 1.814 178.132 176.300 0.029 0.000 1.068 157 M CA 1.004 56.321 55.300 0.029 0.000 1.118 157 M CB 0.211 32.827 32.600 0.028 0.000 1.395 157 M HN -0.051 nan 8.290 nan 0.000 0.435 158 A N -0.450 122.392 122.820 0.037 0.000 2.348 158 A HA 0.159 4.493 4.320 0.025 0.000 0.224 158 A C 0.880 178.474 177.584 0.017 0.000 1.227 158 A CA -0.188 51.866 52.037 0.029 0.000 0.885 158 A CB 0.008 19.031 19.000 0.039 0.000 0.933 158 A HN 0.226 nan 8.150 nan 0.000 0.506 159 K N 0.461 120.879 120.400 0.030 0.000 2.218 159 K HA 0.166 4.501 4.320 0.025 0.000 0.250 159 K C -1.959 174.608 176.600 -0.055 0.000 1.024 159 K CA -0.810 55.494 56.287 0.029 0.000 0.842 159 K CB -0.380 32.176 32.500 0.094 0.000 1.041 159 K HN -0.011 nan 8.250 nan 0.000 0.522 160 P HA -0.257 nan 4.420 nan 0.000 0.229 160 P C -0.718 176.530 177.300 -0.087 0.000 1.025 160 P CA 0.858 63.826 63.100 -0.221 0.000 0.791 160 P CB -0.403 31.007 31.700 -0.485 0.000 0.648 161 N N 0.348 119.035 118.700 -0.022 0.000 2.725 161 N HA -0.183 4.572 4.740 0.025 0.000 0.251 161 N C 0.286 175.782 175.510 -0.023 0.000 1.031 161 N CA 1.605 54.647 53.050 -0.015 0.000 0.720 161 N CB -1.009 37.471 38.487 -0.013 0.000 0.930 161 N HN 0.664 nan 8.380 nan 0.000 0.543 162 G N -0.432 108.358 108.800 -0.017 0.000 3.016 162 G HA2 0.799 4.774 3.960 0.025 0.000 0.270 162 G HA3 0.799 4.774 3.960 0.025 0.000 0.270 162 G C -0.877 174.012 174.900 -0.019 0.000 1.352 162 G CA -0.257 44.837 45.100 -0.010 0.000 1.060 162 G HN 0.597 nan 8.290 nan 0.000 0.538 163 I N -1.007 119.565 120.570 0.002 0.000 2.710 163 I HA 0.725 4.910 4.170 0.025 0.000 0.290 163 I C -1.569 174.602 176.117 0.091 0.000 1.318 163 I CA -0.909 60.384 61.300 -0.011 0.000 1.045 163 I CB 2.354 40.255 38.000 -0.166 0.000 1.307 163 I HN 0.547 nan 8.210 nan 0.000 0.424 164 K N 5.870 126.328 120.400 0.097 0.000 2.535 164 K HA 0.737 5.071 4.320 0.025 0.000 0.251 164 K C -2.243 174.411 176.600 0.090 0.000 0.942 164 K CA -0.495 55.857 56.287 0.110 0.000 0.798 164 K CB 2.032 34.573 32.500 0.068 0.000 1.267 164 K HN 0.376 nan 8.250 nan 0.000 0.434 165 V N 5.805 125.756 119.914 0.062 0.000 2.427 165 V HA 0.496 4.631 4.120 0.025 0.000 0.286 165 V C -0.030 175.973 176.094 -0.153 0.000 1.034 165 V CA -0.644 61.611 62.300 -0.075 0.000 0.893 165 V CB 1.282 33.030 31.823 -0.124 0.000 0.982 165 V HN 0.700 nan 8.190 nan 0.000 0.452 166 I N 5.347 125.798 120.570 -0.198 0.000 2.347 166 I HA 0.266 4.451 4.170 0.025 0.000 0.283 166 I C 0.076 175.976 176.117 -0.362 0.000 1.058 166 I CA -0.618 60.571 61.300 -0.185 0.000 1.202 166 I CB 0.999 38.977 38.000 -0.038 0.000 1.386 166 I HN 0.739 nan 8.210 nan 0.000 0.475 167 D N 3.546 123.715 120.400 -0.384 0.000 2.414 167 D HA 0.022 4.677 4.640 0.025 0.000 0.251 167 D C 0.688 176.917 176.300 -0.119 0.000 1.252 167 D CA -0.334 53.461 54.000 -0.341 0.000 0.999 167 D CB 0.812 41.511 40.800 -0.168 0.000 1.093 167 D HN 0.244 nan 8.370 nan 0.000 0.515 168 D N -0.736 119.678 120.400 0.024 0.000 2.149 168 D HA -0.141 4.514 4.640 0.025 0.000 0.198 168 D C 1.622 177.880 176.300 -0.071 0.000 0.990 168 D CA 1.020 55.009 54.000 -0.018 0.000 0.839 168 D CB 0.039 40.858 40.800 0.031 0.000 0.948 168 D HN 0.415 nan 8.370 nan 0.000 0.460 169 E N 0.397 120.566 120.200 -0.050 0.000 2.107 169 E HA -0.134 4.231 4.350 0.025 0.000 0.191 169 E C 1.956 178.511 176.600 -0.074 0.000 0.982 169 E CA 0.464 56.832 56.400 -0.054 0.000 0.809 169 E CB -0.126 29.554 29.700 -0.034 0.000 0.756 169 E HN 0.478 nan 8.360 nan 0.000 0.459 170 E N 0.419 120.564 120.200 -0.091 0.000 2.152 170 E HA -0.091 4.274 4.350 0.025 0.000 0.192 170 E C 2.015 178.537 176.600 -0.129 0.000 0.983 170 E CA 0.481 56.828 56.400 -0.088 0.000 0.818 170 E CB 0.249 29.900 29.700 -0.081 0.000 0.758 170 E HN -0.051 nan 8.360 nan 0.000 0.467 171 V N 1.485 121.255 119.914 -0.241 0.000 2.332 171 V HA -0.265 3.869 4.120 0.025 0.000 0.248 171 V C 2.275 178.199 176.094 -0.283 0.000 1.055 171 V CA 1.664 63.676 62.300 -0.480 0.000 1.038 171 V CB -0.394 31.029 31.823 -0.668 0.000 0.651 171 V HN 0.214 nan 8.190 nan 0.000 0.450 172 K N -0.072 120.228 120.400 -0.167 0.000 2.057 172 K HA -0.135 4.200 4.320 0.025 0.000 0.206 172 K C 2.227 178.797 176.600 -0.049 0.000 1.050 172 K CA 1.271 57.503 56.287 -0.091 0.000 0.935 172 K CB -0.464 31.996 32.500 -0.065 0.000 0.715 172 K HN 0.379 nan 8.250 nan 0.000 0.439 173 R N 0.938 121.412 120.500 -0.044 0.000 2.092 173 R HA -0.018 4.337 4.340 0.025 0.000 0.231 173 R C 2.321 178.624 176.300 0.006 0.000 1.119 173 R CA 0.882 56.971 56.100 -0.018 0.000 0.970 173 R CB -0.130 30.158 30.300 -0.019 0.000 0.864 173 R HN 0.095 nan 8.270 nan 0.000 0.440 174 L N 0.304 121.540 121.223 0.023 0.000 2.156 174 L HA -0.100 4.255 4.340 0.025 0.000 0.208 174 L C 2.335 179.270 176.870 0.107 0.000 1.095 174 L CA 0.786 55.680 54.840 0.090 0.000 0.770 174 L CB -0.219 41.960 42.059 0.199 0.000 0.914 174 L HN 0.223 nan 8.230 nan 0.000 0.439 175 I N -0.401 120.226 120.570 0.095 0.000 2.335 175 I HA -0.293 3.891 4.170 0.025 0.000 0.251 175 I C 2.656 178.797 176.117 0.041 0.000 1.129 175 I CA 1.337 62.688 61.300 0.085 0.000 1.402 175 I CB -0.193 37.839 38.000 0.054 0.000 1.069 175 I HN 0.211 nan 8.210 nan 0.000 0.424 176 R N 0.027 120.542 120.500 0.024 0.000 2.127 176 R HA -0.013 4.342 4.340 0.025 0.000 0.217 176 R C 1.669 177.977 176.300 0.013 0.000 1.074 176 R CA 0.936 57.044 56.100 0.014 0.000 0.991 176 R CB 0.085 30.388 30.300 0.005 0.000 0.895 176 R HN 0.413 nan 8.270 nan 0.000 0.450 177 E N -0.113 120.098 120.200 0.018 0.000 2.453 177 E HA 0.049 4.414 4.350 0.025 0.000 0.211 177 E C -0.324 176.285 176.600 0.014 0.000 0.897 177 E CA -0.299 56.108 56.400 0.013 0.000 1.063 177 E CB 0.481 30.187 29.700 0.010 0.000 1.080 177 E HN -0.045 nan 8.360 nan 0.000 0.512 178 L N 3.036 124.273 121.223 0.023 0.000 2.410 178 L HA 0.056 4.411 4.340 0.025 0.000 0.273 178 L C -0.027 176.843 176.870 -0.001 0.000 1.144 178 L CA 0.032 54.881 54.840 0.014 0.000 0.863 178 L CB 0.446 42.519 42.059 0.023 0.000 1.140 178 L HN -0.134 nan 8.230 nan 0.000 0.463 179 D N 4.350 124.746 120.400 -0.006 0.000 2.581 179 D HA -0.167 4.488 4.640 0.025 0.000 0.238 179 D C 1.302 177.589 176.300 -0.022 0.000 1.145 179 D CA 0.569 54.562 54.000 -0.012 0.000 0.866 179 D CB 0.519 41.312 40.800 -0.011 0.000 1.151 179 D HN 0.728 nan 8.370 nan 0.000 0.500 180 I N 3.776 124.334 120.570 -0.021 0.000 2.567 180 I HA -0.267 3.917 4.170 0.025 0.000 0.257 180 I C 2.015 178.114 176.117 -0.030 0.000 1.184 180 I CA 1.037 62.319 61.300 -0.030 0.000 1.451 180 I CB 0.150 38.138 38.000 -0.021 0.000 1.089 180 I HN 0.521 nan 8.210 nan 0.000 0.441 181 A N 0.034 122.840 122.820 -0.023 0.000 2.019 181 A HA -0.221 4.114 4.320 0.025 0.000 0.219 181 A C 1.681 179.247 177.584 -0.029 0.000 1.164 181 A CA 1.901 53.926 52.037 -0.021 0.000 0.644 181 A CB -0.459 18.531 19.000 -0.017 0.000 0.805 181 A HN 0.462 nan 8.150 nan 0.000 0.449 182 D N -0.448 119.929 120.400 -0.037 0.000 2.340 182 D HA 0.137 4.791 4.640 0.025 0.000 0.220 182 D C 0.157 176.409 176.300 -0.080 0.000 1.039 182 D CA 0.113 54.084 54.000 -0.048 0.000 0.866 182 D CB 0.002 40.778 40.800 -0.040 0.000 0.913 182 D HN 0.166 nan 8.370 nan 0.000 0.523 183 V N 2.708 122.570 119.914 -0.087 0.000 2.572 183 V HA 0.086 4.221 4.120 0.025 0.000 0.291 183 V C -1.961 174.094 176.094 -0.064 0.000 1.039 183 V CA -1.356 60.870 62.300 -0.123 0.000 1.055 183 V CB 0.764 32.514 31.823 -0.122 0.000 0.969 183 V HN -0.081 nan 8.190 nan 0.000 0.482 184 P HA 0.164 nan 4.420 nan 0.000 0.262 184 P C 0.946 178.245 177.300 -0.002 0.000 1.182 184 P CA 1.490 64.559 63.100 -0.051 0.000 0.761 184 P CB 0.430 32.078 31.700 -0.087 0.000 0.795 185 G N 2.829 111.597 108.800 -0.053 0.000 2.195 185 G HA2 -0.192 3.783 3.960 0.025 0.000 0.246 185 G HA3 -0.192 3.783 3.960 0.025 0.000 0.246 185 G C 0.043 174.916 174.900 -0.045 0.000 0.984 185 G CA -0.480 44.562 45.100 -0.097 0.000 0.633 185 G HN 0.484 nan 8.290 nan 0.000 0.525 186 I N 2.662 123.228 120.570 -0.006 0.000 2.310 186 I HA 0.518 4.703 4.170 0.025 0.000 0.287 186 I C 1.283 177.390 176.117 -0.016 0.000 1.073 186 I CA -0.329 60.970 61.300 -0.001 0.000 1.216 186 I CB 0.050 38.058 38.000 0.014 0.000 1.415 186 I HN 0.152 nan 8.210 nan 0.000 0.480 187 G N 4.782 113.569 108.800 -0.021 0.000 2.510 187 G HA2 0.188 4.163 3.960 0.025 0.000 0.280 187 G HA3 0.188 4.163 3.960 0.025 0.000 0.280 187 G C 0.670 175.560 174.900 -0.017 0.000 1.386 187 G CA -0.417 44.670 45.100 -0.021 0.000 1.047 187 G HN 0.588 nan 8.290 nan 0.000 0.527 188 N N -0.868 117.822 118.700 -0.017 0.000 2.142 188 N HA -0.108 4.646 4.740 0.025 0.000 0.186 188 N C 2.149 177.651 175.510 -0.014 0.000 1.023 188 N CA 0.533 53.574 53.050 -0.014 0.000 0.852 188 N CB -0.031 38.448 38.487 -0.013 0.000 0.998 188 N HN 0.236 nan 8.380 nan 0.000 0.424 189 I N 1.077 121.638 120.570 -0.016 0.000 2.202 189 I HA -0.179 4.006 4.170 0.025 0.000 0.242 189 I C 2.075 178.183 176.117 -0.016 0.000 1.091 189 I CA 1.529 62.820 61.300 -0.016 0.000 1.368 189 I CB -1.550 36.439 38.000 -0.017 0.000 1.058 189 I HN 0.153 nan 8.210 nan 0.000 0.410 190 T N 1.315 115.860 114.554 -0.016 0.000 2.821 190 T HA -0.024 4.340 4.350 0.025 0.000 0.267 190 T C 2.081 176.774 174.700 -0.011 0.000 1.046 190 T CA 1.287 63.380 62.100 -0.013 0.000 1.139 190 T CB -0.272 68.590 68.868 -0.010 0.000 0.871 190 T HN 0.416 nan 8.240 nan 0.000 0.454 191 A N 1.859 124.673 122.820 -0.011 0.000 1.908 191 A HA -0.144 4.191 4.320 0.025 0.000 0.218 191 A C 2.319 179.896 177.584 -0.011 0.000 1.181 191 A CA 1.317 53.347 52.037 -0.010 0.000 0.627 191 A CB -0.365 18.628 19.000 -0.012 0.000 0.818 191 A HN 0.288 nan 8.150 nan 0.000 0.445 192 E N 0.036 120.229 120.200 -0.011 0.000 2.152 192 E HA -0.108 4.257 4.350 0.025 0.000 0.192 192 E C 1.931 178.524 176.600 -0.012 0.000 0.983 192 E CA 1.067 57.461 56.400 -0.011 0.000 0.818 192 E CB -0.283 29.411 29.700 -0.011 0.000 0.758 192 E HN 0.666 nan 8.360 nan 0.000 0.467 193 K N 0.413 120.805 120.400 -0.014 0.000 2.057 193 K HA -0.043 4.292 4.320 0.025 0.000 0.207 193 K C 2.314 178.905 176.600 -0.015 0.000 1.049 193 K CA 0.758 57.035 56.287 -0.016 0.000 0.931 193 K CB -0.114 32.375 32.500 -0.019 0.000 0.714 193 K HN 0.054 nan 8.250 nan 0.000 0.440 194 L N 0.796 122.011 121.223 -0.013 0.000 2.027 194 L HA -0.193 4.162 4.340 0.025 0.000 0.206 194 L C 2.488 179.352 176.870 -0.010 0.000 1.074 194 L CA 1.221 56.054 54.840 -0.012 0.000 0.745 194 L CB -0.305 41.749 42.059 -0.008 0.000 0.898 194 L HN 0.106 nan 8.230 nan 0.000 0.433 195 K N 0.071 120.465 120.400 -0.009 0.000 2.152 195 K HA -0.188 4.146 4.320 0.025 0.000 0.206 195 K C 2.142 178.737 176.600 -0.008 0.000 1.048 195 K CA 1.196 57.478 56.287 -0.008 0.000 0.933 195 K CB 0.144 32.639 32.500 -0.008 0.000 0.721 195 K HN 0.010 nan 8.250 nan 0.000 0.447 196 K N 0.384 120.779 120.400 -0.010 0.000 2.148 196 K HA -0.047 4.288 4.320 0.025 0.000 0.204 196 K C 1.775 178.369 176.600 -0.010 0.000 1.050 196 K CA 0.980 57.261 56.287 -0.010 0.000 0.942 196 K CB -0.050 32.444 32.500 -0.011 0.000 0.724 196 K HN 0.277 nan 8.250 nan 0.000 0.446 197 L N 0.018 121.234 121.223 -0.011 0.000 2.610 197 L HA 0.047 4.401 4.340 0.025 0.000 0.232 197 L C 1.010 177.876 176.870 -0.007 0.000 1.149 197 L CA 0.481 55.315 54.840 -0.011 0.000 0.872 197 L CB -0.407 41.643 42.059 -0.015 0.000 0.992 197 L HN 0.332 nan 8.230 nan 0.000 0.447 198 G N 0.975 109.771 108.800 -0.006 0.000 2.147 198 G HA2 -0.287 3.688 3.960 0.025 0.000 0.244 198 G HA3 -0.287 3.688 3.960 0.025 0.000 0.244 198 G C 0.143 175.041 174.900 -0.003 0.000 1.005 198 G CA -0.216 44.882 45.100 -0.004 0.000 0.713 198 G HN 0.326 nan 8.290 nan 0.000 0.515 199 I N 1.089 121.657 120.570 -0.004 0.000 2.291 199 I HA 0.258 4.443 4.170 0.025 0.000 0.290 199 I C 0.748 176.863 176.117 -0.005 0.000 1.050 199 I CA -0.688 60.610 61.300 -0.003 0.000 1.245 199 I CB 0.850 38.848 38.000 -0.004 0.000 1.405 199 I HN 0.027 nan 8.210 nan 0.000 0.478 200 N N 5.019 123.717 118.700 -0.003 0.000 2.348 200 N HA 0.140 4.894 4.740 0.025 0.000 0.183 200 N C 0.042 175.549 175.510 -0.005 0.000 1.094 200 N CA 0.304 53.351 53.050 -0.005 0.000 0.885 200 N CB 0.820 39.305 38.487 -0.003 0.000 1.065 200 N HN 0.463 nan 8.380 nan 0.000 0.472 201 K N 0.379 120.778 120.400 -0.003 0.000 2.443 201 K HA 0.361 4.696 4.320 0.025 0.000 0.251 201 K C 1.103 177.702 176.600 -0.001 0.000 0.972 201 K CA -0.643 55.643 56.287 -0.001 0.000 0.833 201 K CB 1.708 34.211 32.500 0.005 0.000 1.317 201 K HN -0.191 nan 8.250 nan 0.000 0.441 202 L N 0.812 122.035 121.223 -0.001 0.000 2.042 202 L HA -0.184 4.170 4.340 0.025 0.000 0.210 202 L C 2.271 179.146 176.870 0.008 0.000 1.076 202 L CA 1.135 55.972 54.840 -0.004 0.000 0.749 202 L CB -0.281 41.781 42.059 0.005 0.000 0.893 202 L HN 0.429 nan 8.230 nan 0.000 0.432 203 V N -0.014 119.909 119.914 0.014 0.000 2.720 203 V HA -0.272 3.863 4.120 0.025 0.000 0.256 203 V C 1.806 177.908 176.094 0.013 0.000 1.082 203 V CA 1.955 64.264 62.300 0.014 0.000 1.101 203 V CB -0.402 31.428 31.823 0.012 0.000 0.693 203 V HN 0.476 nan 8.190 nan 0.000 0.479 204 D N 0.061 120.467 120.400 0.010 0.000 2.264 204 D HA -0.120 4.535 4.640 0.025 0.000 0.208 204 D C 2.261 178.570 176.300 0.015 0.000 0.966 204 D CA 1.688 55.694 54.000 0.010 0.000 0.864 204 D CB -0.404 40.400 40.800 0.005 0.000 0.933 204 D HN 0.708 nan 8.370 nan 0.000 0.499 205 T N -1.293 113.272 114.554 0.018 0.000 3.007 205 T HA -0.041 4.324 4.350 0.025 0.000 0.270 205 T C 1.996 176.724 174.700 0.047 0.000 1.107 205 T CA 0.438 62.556 62.100 0.030 0.000 1.118 205 T CB -0.355 68.532 68.868 0.031 0.000 0.889 205 T HN 0.171 nan 8.240 nan 0.000 0.506 206 L N 0.403 121.649 121.223 0.038 0.000 2.509 206 L HA 0.235 4.590 4.340 0.025 0.000 0.222 206 L C 2.189 179.080 176.870 0.036 0.000 1.123 206 L CA 0.323 55.187 54.840 0.040 0.000 0.856 206 L CB -0.172 41.904 42.059 0.029 0.000 0.985 206 L HN 0.221 nan 8.230 nan 0.000 0.456 207 S N -0.303 115.414 115.700 0.029 0.000 2.557 207 S HA 0.307 4.792 4.470 0.025 0.000 0.223 207 S C 0.433 175.048 174.600 0.025 0.000 0.969 207 S CA -0.157 58.057 58.200 0.023 0.000 0.927 207 S CB 0.230 63.439 63.200 0.016 0.000 0.806 207 S HN 0.190 nan 8.310 nan 0.000 0.489 208 I N 1.303 121.893 120.570 0.033 0.000 2.603 208 I HA 0.340 4.524 4.170 0.025 0.000 0.300 208 I C -0.192 175.956 176.117 0.053 0.000 1.017 208 I CA -0.902 60.416 61.300 0.030 0.000 1.098 208 I CB 1.773 39.783 38.000 0.016 0.000 1.279 208 I HN -0.026 nan 8.210 nan 0.000 0.437 209 E N 4.781 125.009 120.200 0.046 0.000 2.417 209 E HA -0.111 4.254 4.350 0.025 0.000 0.261 209 E C 0.291 176.947 176.600 0.093 0.000 1.000 209 E CA 0.188 56.632 56.400 0.072 0.000 0.919 209 E CB 0.600 30.328 29.700 0.046 0.000 0.955 209 E HN 0.571 nan 8.360 nan 0.000 0.455 210 F N 5.306 125.260 119.950 0.007 0.000 2.120 210 F HA -0.270 4.270 4.527 0.023 0.000 0.300 210 F C 1.462 177.268 175.800 0.009 0.000 1.095 210 F CA 2.015 60.020 58.000 0.009 0.000 1.249 210 F CB 0.134 39.140 39.000 0.010 0.000 0.995 210 F HN 0.603 nan 8.300 nan 0.000 0.480 211 D N 0.275 120.701 120.400 0.044 0.000 2.149 211 D HA -0.213 4.441 4.640 0.025 0.000 0.198 211 D C 2.193 178.421 176.300 -0.120 0.000 0.990 211 D CA 1.351 55.322 54.000 -0.049 0.000 0.839 211 D CB -0.395 40.433 40.800 0.046 0.000 0.948 211 D HN 0.373 nan 8.370 nan 0.000 0.460 212 K N 0.176 120.528 120.400 -0.079 0.000 2.025 212 K HA -0.120 4.215 4.320 0.025 0.000 0.207 212 K C 2.111 178.641 176.600 -0.116 0.000 1.049 212 K CA 0.477 56.719 56.287 -0.074 0.000 0.933 212 K CB -0.121 32.358 32.500 -0.035 0.000 0.714 212 K HN -0.029 nan 8.250 nan 0.000 0.438 213 L N 2.032 123.161 121.223 -0.157 0.000 2.046 213 L HA -0.152 4.203 4.340 0.025 0.000 0.208 213 L C 2.257 178.979 176.870 -0.246 0.000 1.077 213 L CA 1.847 56.583 54.840 -0.173 0.000 0.747 213 L CB -0.537 41.427 42.059 -0.157 0.000 0.896 213 L HN 0.132 nan 8.230 nan 0.000 0.432 214 K N -0.934 119.207 120.400 -0.430 0.000 2.097 214 K HA -0.125 4.210 4.320 0.025 0.000 0.206 214 K C 1.956 178.433 176.600 -0.205 0.000 1.049 214 K CA 1.345 57.386 56.287 -0.409 0.000 0.933 214 K CB -0.563 31.567 32.500 -0.618 0.000 0.717 214 K HN 0.463 nan 8.250 nan 0.000 0.442 215 G N 1.021 109.724 108.800 -0.163 0.000 2.432 215 G HA2 -0.247 3.728 3.960 0.025 0.000 0.219 215 G HA3 -0.247 3.728 3.960 0.025 0.000 0.219 215 G C 1.329 176.184 174.900 -0.075 0.000 1.135 215 G CA 0.873 45.916 45.100 -0.095 0.000 0.767 215 G HN 0.291 nan 8.290 nan 0.000 0.550 216 M N 0.581 120.132 119.600 -0.081 0.000 2.299 216 M HA 0.281 4.776 4.480 0.025 0.000 0.264 216 M C 2.121 178.389 176.300 -0.053 0.000 1.095 216 M CA 0.976 56.241 55.300 -0.058 0.000 1.165 216 M CB -0.060 32.508 32.600 -0.053 0.000 1.349 216 M HN 0.352 nan 8.290 nan 0.000 0.446 217 I N -3.044 117.487 120.570 -0.065 0.000 4.154 217 I HA 0.586 4.771 4.170 0.025 0.000 0.334 217 I C 0.648 176.736 176.117 -0.049 0.000 1.371 217 I CA 0.034 61.305 61.300 -0.048 0.000 1.110 217 I CB -0.191 37.788 38.000 -0.035 0.000 1.085 217 I HN 0.314 nan 8.210 nan 0.000 0.398 218 G N 2.060 110.819 108.800 -0.069 0.000 2.690 218 G HA2 -0.225 3.750 3.960 0.025 0.000 0.686 218 G HA3 -0.225 3.750 3.960 0.025 0.000 0.686 218 G C 0.122 174.984 174.900 -0.063 0.000 1.277 218 G CA 0.152 45.217 45.100 -0.058 0.000 0.799 218 G HN 0.443 nan 8.290 nan 0.000 0.613 219 E N 0.334 120.513 120.200 -0.036 0.000 2.051 219 E HA -0.083 4.282 4.350 0.025 0.000 0.192 219 E C 2.839 179.493 176.600 0.090 0.000 0.991 219 E CA 2.036 58.449 56.400 0.023 0.000 0.799 219 E CB -0.209 29.540 29.700 0.082 0.000 0.748 219 E HN 1.051 nan 8.360 nan 0.000 0.449 220 A N 1.253 124.110 122.820 0.061 0.000 1.877 220 A HA -0.214 4.121 4.320 0.025 0.000 0.216 220 A C 2.066 179.714 177.584 0.105 0.000 1.186 220 A CA 1.786 53.867 52.037 0.073 0.000 0.620 220 A CB -0.373 18.639 19.000 0.020 0.000 0.822 220 A HN 0.134 nan 8.150 nan 0.000 0.443 221 K N -0.566 119.875 120.400 0.068 0.000 2.103 221 K HA 0.036 4.371 4.320 0.025 0.000 0.204 221 K C 2.315 179.013 176.600 0.162 0.000 1.052 221 K CA 0.888 57.243 56.287 0.113 0.000 0.945 221 K CB -0.265 32.263 32.500 0.047 0.000 0.722 221 K HN 0.442 nan 8.250 nan 0.000 0.443 222 A N 1.899 124.772 122.820 0.088 0.000 1.877 222 A HA -0.201 4.134 4.320 0.025 0.000 0.216 222 A C 1.894 179.615 177.584 0.228 0.000 1.186 222 A CA 1.540 53.624 52.037 0.079 0.000 0.620 222 A CB -0.284 18.639 19.000 -0.129 0.000 0.822 222 A HN 0.167 nan 8.150 nan 0.000 0.443 223 K N -1.810 118.769 120.400 0.298 0.000 2.097 223 K HA -0.158 4.177 4.320 0.025 0.000 0.206 223 K C 1.985 178.733 176.600 0.246 0.000 1.049 223 K CA 1.670 58.136 56.287 0.299 0.000 0.933 223 K CB -0.365 32.287 32.500 0.252 0.000 0.717 223 K HN 0.638 nan 8.250 nan 0.000 0.442 224 Y N 1.686 122.058 120.300 0.120 0.000 2.145 224 Y HA -0.181 4.389 4.550 0.033 0.000 0.286 224 Y C 1.733 177.685 175.900 0.086 0.000 1.145 224 Y CA 1.359 59.529 58.100 0.117 0.000 1.148 224 Y CB -0.263 38.242 38.460 0.075 0.000 0.981 224 Y HN -0.083 nan 8.280 nan 0.000 0.507 225 L N -0.389 120.826 121.223 -0.014 0.000 2.056 225 L HA -0.205 4.150 4.340 0.025 0.000 0.207 225 L C 2.479 179.313 176.870 -0.060 0.000 1.078 225 L CA 1.392 56.153 54.840 -0.133 0.000 0.749 225 L CB -0.531 41.523 42.059 -0.007 0.000 0.901 225 L HN 0.274 nan 8.230 nan 0.000 0.433 226 I N -1.003 119.592 120.570 0.042 0.000 2.252 226 I HA -0.294 3.891 4.170 0.025 0.000 0.245 226 I C 2.826 178.970 176.117 0.045 0.000 1.102 226 I CA 1.205 62.543 61.300 0.064 0.000 1.385 226 I CB -0.207 37.873 38.000 0.133 0.000 1.064 226 I HN 0.200 nan 8.210 nan 0.000 0.414 227 S N 0.858 116.592 115.700 0.056 0.000 2.382 227 S HA -0.132 4.353 4.470 0.025 0.000 0.228 227 S C 2.044 176.690 174.600 0.077 0.000 1.027 227 S CA 1.283 59.529 58.200 0.077 0.000 0.991 227 S CB -0.222 63.059 63.200 0.136 0.000 0.823 227 S HN 0.311 nan 8.310 nan 0.000 0.469 228 L N 0.784 122.001 121.223 -0.010 0.000 2.056 228 L HA -0.023 4.332 4.340 0.025 0.000 0.207 228 L C 2.850 179.760 176.870 0.067 0.000 1.078 228 L CA 1.211 56.047 54.840 -0.006 0.000 0.749 228 L CB -0.564 41.337 42.059 -0.263 0.000 0.901 228 L HN 0.396 nan 8.230 nan 0.000 0.433 229 A N -0.172 122.661 122.820 0.022 0.000 2.015 229 A HA -0.139 4.196 4.320 0.025 0.000 0.219 229 A C 2.239 179.843 177.584 0.033 0.000 1.163 229 A CA 1.082 53.139 52.037 0.034 0.000 0.646 229 A CB -0.358 18.654 19.000 0.019 0.000 0.806 229 A HN 0.324 nan 8.150 nan 0.000 0.448 230 R N -1.021 119.499 120.500 0.035 0.000 2.313 230 R HA 0.023 4.378 4.340 0.025 0.000 0.199 230 R C -0.089 176.226 176.300 0.025 0.000 0.958 230 R CA 0.534 56.650 56.100 0.026 0.000 1.047 230 R CB 0.045 30.360 30.300 0.024 0.000 0.955 230 R HN 0.395 nan 8.270 nan 0.000 0.481 231 D N 0.757 121.180 120.400 0.039 0.000 2.775 231 D HA -0.170 4.484 4.640 0.025 0.000 0.235 231 D C -0.163 176.165 176.300 0.047 0.000 1.120 231 D CA 0.973 54.988 54.000 0.025 0.000 0.708 231 D CB -0.964 39.823 40.800 -0.022 0.000 1.084 231 D HN 0.478 nan 8.370 nan 0.000 0.434 232 E N -1.123 119.126 120.200 0.082 0.000 2.572 232 E HA 0.027 4.392 4.350 0.025 0.000 0.220 232 E C 0.218 176.878 176.600 0.100 0.000 0.945 232 E CA -0.480 55.961 56.400 0.068 0.000 1.070 232 E CB 0.631 30.355 29.700 0.040 0.000 1.090 232 E HN 0.453 nan 8.360 nan 0.000 0.506 233 Y N 1.838 122.159 120.300 0.033 0.000 2.544 233 Y HA 0.061 4.623 4.550 0.020 0.000 0.330 233 Y C 0.331 176.261 175.900 0.050 0.000 1.136 233 Y CA 0.488 58.612 58.100 0.040 0.000 1.417 233 Y CB 0.362 38.842 38.460 0.034 0.000 1.229 233 Y HN -0.135 nan 8.280 nan 0.000 0.532 234 N N 3.859 122.335 118.700 -0.374 0.000 2.577 234 N HA 0.028 4.782 4.740 0.025 0.000 0.285 234 N C -1.605 173.719 175.510 -0.311 0.000 1.658 234 N CA -0.181 52.749 53.050 -0.201 0.000 0.865 234 N CB 0.119 38.557 38.487 -0.081 0.000 1.419 234 N HN 0.590 nan 8.380 nan 0.000 0.495 235 E N 1.615 121.451 120.200 -0.606 0.000 2.366 235 E HA 0.165 4.530 4.350 0.025 0.000 0.266 235 E C -2.030 174.479 176.600 -0.152 0.000 1.015 235 E CA -1.141 55.037 56.400 -0.371 0.000 0.906 235 E CB 0.495 29.957 29.700 -0.395 0.000 0.979 235 E HN 0.377 nan 8.360 nan 0.000 0.443 236 P HA 0.164 nan 4.420 nan 0.000 0.274 236 P C -0.107 177.170 177.300 -0.039 0.000 1.231 236 P CA -0.488 62.583 63.100 -0.048 0.000 0.790 236 P CB 0.647 32.325 31.700 -0.037 0.000 0.951 237 I N 3.096 123.662 120.570 -0.006 0.000 2.452 237 I HA 0.152 4.337 4.170 0.025 0.000 0.287 237 I C 0.974 177.103 176.117 0.020 0.000 1.079 237 I CA 0.622 61.929 61.300 0.012 0.000 1.387 237 I CB -0.201 37.841 38.000 0.071 0.000 1.404 237 I HN 0.401 nan 8.210 nan 0.000 0.522 238 R N 2.618 123.129 120.500 0.018 0.000 2.764 238 R HA 0.617 4.971 4.340 0.025 0.000 0.270 238 R C -0.870 175.453 176.300 0.038 0.000 1.014 238 R CA -0.905 55.210 56.100 0.024 0.000 0.904 238 R CB -0.286 30.019 30.300 0.009 0.000 1.236 238 R HN 0.284 nan 8.270 nan 0.000 0.466 239 T N 2.316 116.892 114.554 0.038 0.000 2.799 239 T HA 0.203 4.568 4.350 0.025 0.000 0.296 239 T C -0.058 174.666 174.700 0.041 0.000 0.947 239 T CA -0.249 61.878 62.100 0.044 0.000 1.141 239 T CB 0.000 68.891 68.868 0.039 0.000 0.891 239 T HN 0.194 nan 8.240 nan 0.000 0.533 240 R N 2.388 122.917 120.500 0.049 0.000 2.340 240 R HA 0.392 4.747 4.340 0.025 0.000 0.300 240 R C -0.539 175.791 176.300 0.051 0.000 1.069 240 R CA -0.501 55.627 56.100 0.047 0.000 0.984 240 R CB 0.725 31.058 30.300 0.054 0.000 1.003 240 R HN 0.356 nan 8.270 nan 0.000 0.459 241 V N 3.852 123.797 119.914 0.051 0.000 2.435 241 V HA 0.221 4.356 4.120 0.025 0.000 0.290 241 V C 0.340 176.485 176.094 0.086 0.000 1.030 241 V CA -0.946 61.395 62.300 0.068 0.000 0.881 241 V CB 1.405 33.268 31.823 0.068 0.000 0.983 241 V HN 0.606 nan 8.190 nan 0.000 0.445 242 R N 3.625 124.194 120.500 0.114 0.000 2.484 242 R HA 0.123 4.478 4.340 0.025 0.000 0.293 242 R C 0.673 177.113 176.300 0.234 0.000 1.023 242 R CA 0.835 57.029 56.100 0.158 0.000 1.037 242 R CB 0.186 30.585 30.300 0.165 0.000 0.951 242 R HN 0.691 nan 8.270 nan 0.000 0.418 243 K N 0.922 121.398 120.400 0.128 0.000 2.367 243 K HA 0.147 4.482 4.320 0.025 0.000 0.195 243 K C -0.381 176.074 176.600 -0.241 0.000 1.060 243 K CA 0.518 56.774 56.287 -0.051 0.000 1.022 243 K CB 0.595 33.049 32.500 -0.077 0.000 0.894 243 K HN 0.737 nan 8.250 nan 0.000 0.540 244 S N -0.036 115.684 115.700 0.033 0.000 2.537 244 S HA 0.554 5.039 4.470 0.025 0.000 0.270 244 S C -1.133 173.635 174.600 0.280 0.000 1.142 244 S CA -1.013 57.238 58.200 0.084 0.000 0.870 244 S CB 1.759 64.945 63.200 -0.025 0.000 1.112 244 S HN -0.088 nan 8.310 nan 0.000 0.466 245 I N 1.602 122.394 120.570 0.369 0.000 2.569 245 I HA 0.806 4.991 4.170 0.025 0.000 0.290 245 I C 0.447 176.731 176.117 0.277 0.000 1.088 245 I CA -0.179 61.291 61.300 0.282 0.000 1.047 245 I CB 1.550 39.696 38.000 0.243 0.000 1.237 245 I HN 1.140 nan 8.210 nan 0.000 0.421 246 G N 4.595 113.515 108.800 0.200 0.000 2.645 246 G HA2 0.727 4.702 3.960 0.025 0.000 0.292 246 G HA3 0.727 4.702 3.960 0.025 0.000 0.292 246 G C -1.820 173.171 174.900 0.152 0.000 1.415 246 G CA -0.651 44.556 45.100 0.180 0.000 0.785 246 G HN 0.504 nan 8.290 nan 0.000 0.483 247 R N -0.775 119.807 120.500 0.138 0.000 2.535 247 R HA 0.711 5.066 4.340 0.025 0.000 0.274 247 R C -2.049 174.307 176.300 0.095 0.000 1.090 247 R CA -0.647 55.527 56.100 0.123 0.000 0.930 247 R CB 1.482 31.873 30.300 0.153 0.000 1.223 247 R HN 0.809 nan 8.270 nan 0.000 0.441 248 I N 5.071 125.687 120.570 0.077 0.000 2.569 248 I HA 0.696 4.881 4.170 0.025 0.000 0.290 248 I C -1.264 174.886 176.117 0.055 0.000 1.088 248 I CA -0.923 60.410 61.300 0.055 0.000 1.047 248 I CB 2.004 40.024 38.000 0.033 0.000 1.237 248 I HN 0.595 nan 8.210 nan 0.000 0.421 249 V N 2.312 122.253 119.914 0.046 0.000 2.914 249 V HA 0.640 4.775 4.120 0.025 0.000 0.314 249 V C -0.228 175.850 176.094 -0.028 0.000 1.084 249 V CA -0.413 61.914 62.300 0.045 0.000 0.963 249 V CB 1.625 33.515 31.823 0.112 0.000 1.025 249 V HN 0.713 nan 8.190 nan 0.000 0.432 250 T N 5.444 119.979 114.554 -0.032 0.000 2.794 250 T HA 0.476 4.841 4.350 0.025 0.000 0.296 250 T C 0.157 174.734 174.700 -0.205 0.000 0.949 250 T CA -0.073 61.968 62.100 -0.098 0.000 1.101 250 T CB 0.476 69.318 68.868 -0.044 0.000 0.905 250 T HN 0.694 nan 8.240 nan 0.000 0.516 251 M N 2.688 122.043 119.600 -0.410 0.000 2.228 251 M HA 0.240 4.735 4.480 0.025 0.000 0.326 251 M C 1.680 177.799 176.300 -0.302 0.000 1.122 251 M CA -0.551 54.306 55.300 -0.738 0.000 1.161 251 M CB 0.605 32.644 32.600 -0.935 0.000 1.437 251 M HN 0.426 nan 8.290 nan 0.000 0.465 252 K N 1.347 121.673 120.400 -0.124 0.000 2.147 252 K HA -0.080 4.255 4.320 0.025 0.000 0.205 252 K C 0.235 176.753 176.600 -0.138 0.000 1.049 252 K CA 1.372 57.618 56.287 -0.067 0.000 0.936 252 K CB 0.233 32.760 32.500 0.044 0.000 0.722 252 K HN 0.678 nan 8.250 nan 0.000 0.446 253 R N -0.864 119.565 120.500 -0.118 0.000 2.774 253 R HA 0.371 4.726 4.340 0.025 0.000 0.272 253 R C -1.074 175.159 176.300 -0.111 0.000 1.000 253 R CA -0.995 55.041 56.100 -0.108 0.000 0.906 253 R CB 0.418 30.682 30.300 -0.060 0.000 1.227 253 R HN -0.239 nan 8.270 nan 0.000 0.468 254 N N 0.465 119.117 118.700 -0.080 0.000 2.416 254 N HA 0.172 4.926 4.740 0.025 0.000 0.246 254 N C -0.807 174.670 175.510 -0.056 0.000 1.260 254 N CA 0.248 53.256 53.050 -0.070 0.000 0.897 254 N CB 1.083 39.547 38.487 -0.039 0.000 1.110 254 N HN 0.599 nan 8.380 nan 0.000 0.439 255 S N -0.176 115.490 115.700 -0.057 0.000 2.543 255 S HA 0.433 4.918 4.470 0.025 0.000 0.274 255 S C -0.431 174.149 174.600 -0.035 0.000 1.149 255 S CA -0.728 57.448 58.200 -0.039 0.000 0.866 255 S CB 0.856 64.032 63.200 -0.039 0.000 1.111 255 S HN 0.589 nan 8.310 nan 0.000 0.457 256 R N 1.430 121.917 120.500 -0.022 0.000 2.535 256 R HA 0.266 4.621 4.340 0.025 0.000 0.323 256 R C 0.065 176.357 176.300 -0.014 0.000 0.979 256 R CA -0.352 55.737 56.100 -0.019 0.000 1.120 256 R CB 0.298 30.590 30.300 -0.013 0.000 1.306 256 R HN 0.489 nan 8.270 nan 0.000 0.540 257 N N 2.038 120.732 118.700 -0.011 0.000 2.401 257 N HA -0.018 4.736 4.740 0.025 0.000 0.255 257 N C 0.940 176.444 175.510 -0.011 0.000 1.110 257 N CA -0.001 53.045 53.050 -0.006 0.000 0.949 257 N CB 1.243 39.730 38.487 -0.000 0.000 1.110 257 N HN 0.068 nan 8.380 nan 0.000 0.490 258 L N 4.695 125.911 121.223 -0.013 0.000 2.013 258 L HA -0.159 4.196 4.340 0.025 0.000 0.212 258 L C 1.955 178.803 176.870 -0.038 0.000 1.073 258 L CA 1.827 56.653 54.840 -0.023 0.000 0.753 258 L CB -0.198 41.855 42.059 -0.011 0.000 0.890 258 L HN 0.564 nan 8.230 nan 0.000 0.432 259 E N -0.506 119.681 120.200 -0.021 0.000 2.204 259 E HA -0.251 4.114 4.350 0.025 0.000 0.194 259 E C 2.075 178.658 176.600 -0.027 0.000 0.989 259 E CA 1.172 57.557 56.400 -0.025 0.000 0.824 259 E CB -0.102 29.596 29.700 -0.003 0.000 0.756 259 E HN 0.687 nan 8.360 nan 0.000 0.477 260 E N 0.283 120.482 120.200 -0.002 0.000 2.112 260 E HA -0.070 4.295 4.350 0.025 0.000 0.190 260 E C 2.019 178.678 176.600 0.098 0.000 0.979 260 E CA 0.389 56.812 56.400 0.039 0.000 0.814 260 E CB 0.083 29.811 29.700 0.047 0.000 0.762 260 E HN 0.180 nan 8.360 nan 0.000 0.460 261 I N 0.579 121.175 120.570 0.043 0.000 2.500 261 I HA -0.167 4.018 4.170 0.025 0.000 0.252 261 I C 2.290 178.399 176.117 -0.013 0.000 1.142 261 I CA 0.623 61.963 61.300 0.066 0.000 1.451 261 I CB -0.045 37.940 38.000 -0.025 0.000 1.093 261 I HN -0.026 nan 8.210 nan 0.000 0.430 262 K N 0.853 121.133 120.400 -0.198 0.000 2.044 262 K HA -0.180 4.154 4.320 0.025 0.000 0.210 262 K C -0.490 175.693 176.600 -0.694 0.000 1.049 262 K CA 1.851 57.786 56.287 -0.586 0.000 0.927 262 K CB -1.168 30.950 32.500 -0.636 0.000 0.713 262 K HN 0.244 nan 8.250 nan 0.000 0.443 263 P HA -0.162 nan 4.420 nan 0.000 0.216 263 P C 0.740 177.915 177.300 -0.209 0.000 1.150 263 P CA 1.309 64.262 63.100 -0.245 0.000 0.837 263 P CB -0.024 31.519 31.700 -0.262 0.000 0.786 264 Y N -0.971 119.260 120.300 -0.115 0.000 2.145 264 Y HA -0.138 4.426 4.550 0.023 0.000 0.286 264 Y C 2.306 178.174 175.900 -0.055 0.000 1.145 264 Y CA 0.839 58.902 58.100 -0.062 0.000 1.148 264 Y CB -1.386 37.037 38.460 -0.062 0.000 0.981 264 Y HN -0.131 nan 8.280 nan 0.000 0.507 265 L N -0.995 120.249 121.223 0.035 0.000 2.046 265 L HA -0.197 4.158 4.340 0.025 0.000 0.208 265 L C 1.913 178.826 176.870 0.071 0.000 1.077 265 L CA 1.715 56.554 54.840 -0.001 0.000 0.747 265 L CB -0.961 41.031 42.059 -0.111 0.000 0.896 265 L HN 0.067 nan 8.230 nan 0.000 0.432 266 F N 0.092 119.956 119.950 -0.143 0.000 2.186 266 F HA -0.072 4.469 4.527 0.022 0.000 0.299 266 F C 2.687 178.408 175.800 -0.131 0.000 1.090 266 F CA 1.007 58.802 58.000 -0.342 0.000 1.307 266 F CB -1.047 37.775 39.000 -0.298 0.000 1.019 266 F HN 0.112 nan 8.300 nan 0.000 0.489 267 R N -0.001 120.594 120.500 0.159 0.000 2.081 267 R HA -0.113 4.242 4.340 0.025 0.000 0.235 267 R C 2.377 178.765 176.300 0.148 0.000 1.131 267 R CA 1.241 57.420 56.100 0.131 0.000 0.960 267 R CB -0.700 29.648 30.300 0.079 0.000 0.856 267 R HN 0.236 nan 8.270 nan 0.000 0.436 268 A N 1.100 124.011 122.820 0.151 0.000 1.933 268 A HA -0.145 4.189 4.320 0.025 0.000 0.218 268 A C 2.111 179.842 177.584 0.246 0.000 1.175 268 A CA 1.204 53.345 52.037 0.174 0.000 0.628 268 A CB -0.417 18.671 19.000 0.146 0.000 0.814 268 A HN 0.187 nan 8.150 nan 0.000 0.444 269 I N -0.540 120.180 120.570 0.250 0.000 2.202 269 I HA -0.197 3.988 4.170 0.025 0.000 0.242 269 I C 2.494 178.840 176.117 0.381 0.000 1.091 269 I CA 1.168 62.701 61.300 0.388 0.000 1.368 269 I CB -0.322 37.807 38.000 0.216 0.000 1.058 269 I HN 0.291 nan 8.210 nan 0.000 0.410 270 E N 0.901 121.261 120.200 0.266 0.000 2.085 270 E HA -0.243 4.122 4.350 0.025 0.000 0.194 270 E C 2.052 178.804 176.600 0.252 0.000 0.994 270 E CA 1.411 57.960 56.400 0.248 0.000 0.801 270 E CB -0.227 29.586 29.700 0.188 0.000 0.743 270 E HN 0.585 nan 8.360 nan 0.000 0.453 271 E N 0.407 120.742 120.200 0.225 0.000 2.106 271 E HA -0.071 4.294 4.350 0.025 0.000 0.192 271 E C 2.233 178.984 176.600 0.251 0.000 0.984 271 E CA 0.825 57.355 56.400 0.216 0.000 0.806 271 E CB 0.006 29.807 29.700 0.169 0.000 0.750 271 E HN 0.023 nan 8.360 nan 0.000 0.458 272 S N 0.229 116.097 115.700 0.281 0.000 2.368 272 S HA -0.143 4.342 4.470 0.025 0.000 0.225 272 S C 1.709 176.370 174.600 0.101 0.000 1.030 272 S CA 0.936 59.296 58.200 0.265 0.000 0.999 272 S CB -0.271 63.226 63.200 0.495 0.000 0.844 272 S HN 0.309 nan 8.310 nan 0.000 0.459 273 Y N -0.276 120.045 120.300 0.035 0.000 2.242 273 Y HA -0.139 4.433 4.550 0.036 0.000 0.291 273 Y C 2.286 178.193 175.900 0.011 0.000 1.137 273 Y CA 1.399 59.456 58.100 -0.073 0.000 1.181 273 Y CB -0.317 38.104 38.460 -0.066 0.000 0.989 273 Y HN 0.286 nan 8.280 nan 0.000 0.527 274 Y N 1.038 121.396 120.300 0.098 0.000 2.181 274 Y HA -0.225 4.342 4.550 0.028 0.000 0.288 274 Y C 2.002 177.897 175.900 -0.008 0.000 1.146 274 Y CA 1.600 59.725 58.100 0.042 0.000 1.164 274 Y CB -0.262 38.229 38.460 0.052 0.000 0.982 274 Y HN -0.040 nan 8.280 nan 0.000 0.515 275 K N -0.245 120.149 120.400 -0.011 0.000 2.288 275 K HA -0.089 4.246 4.320 0.025 0.000 0.201 275 K C 2.009 178.494 176.600 -0.193 0.000 1.048 275 K CA 1.033 57.259 56.287 -0.102 0.000 0.956 275 K CB -0.184 32.329 32.500 0.021 0.000 0.746 275 K HN 0.344 nan 8.250 nan 0.000 0.461 276 L N 0.908 121.986 121.223 -0.240 0.000 2.083 276 L HA -0.161 4.193 4.340 0.025 0.000 0.209 276 L C 0.231 176.898 176.870 -0.339 0.000 1.083 276 L CA 0.664 55.283 54.840 -0.369 0.000 0.752 276 L CB -0.547 41.206 42.059 -0.511 0.000 0.899 276 L HN 0.324 nan 8.230 nan 0.000 0.433 277 D N 0.707 120.935 120.400 -0.287 0.000 3.301 277 D HA -0.223 4.431 4.640 0.025 0.000 0.220 277 D C 0.570 176.745 176.300 -0.208 0.000 1.173 277 D CA 0.616 54.463 54.000 -0.255 0.000 0.974 277 D CB -0.117 40.517 40.800 -0.275 0.000 0.853 277 D HN 0.272 nan 8.370 nan 0.000 0.396 278 K N -0.870 119.430 120.400 -0.166 0.000 3.575 278 K HA -0.255 4.080 4.320 0.025 0.000 0.272 278 K C 0.563 177.069 176.600 -0.157 0.000 1.019 278 K CA 1.547 57.756 56.287 -0.130 0.000 1.123 278 K CB -1.625 30.812 32.500 -0.104 0.000 1.364 278 K HN 0.652 nan 8.250 nan 0.000 0.482 279 R N 1.274 121.619 120.500 -0.259 0.000 2.491 279 R HA 0.263 4.618 4.340 0.025 0.000 0.283 279 R C 0.341 176.486 176.300 -0.259 0.000 1.072 279 R CA -0.091 55.809 56.100 -0.333 0.000 1.048 279 R CB 0.390 30.249 30.300 -0.736 0.000 0.983 279 R HN 0.006 nan 8.270 nan 0.000 0.450 280 I N 5.594 126.109 120.570 -0.092 0.000 2.382 280 I HA 0.291 4.476 4.170 0.025 0.000 0.286 280 I C -2.129 174.076 176.117 0.147 0.000 1.002 280 I CA -3.080 58.214 61.300 -0.010 0.000 1.135 280 I CB 1.414 39.432 38.000 0.029 0.000 1.288 280 I HN 0.380 nan 8.210 nan 0.000 0.448 281 P HA 0.342 nan 4.420 nan 0.000 0.282 281 P C -0.150 177.304 177.300 0.257 0.000 1.249 281 P CA -0.495 62.812 63.100 0.345 0.000 0.806 281 P CB 1.758 33.694 31.700 0.393 0.000 0.984 282 K N 0.541 121.085 120.400 0.240 0.000 2.354 282 K HA 0.360 4.695 4.320 0.025 0.000 0.194 282 K C 0.557 177.350 176.600 0.322 0.000 1.038 282 K CA 0.077 56.511 56.287 0.246 0.000 1.052 282 K CB 0.739 33.349 32.500 0.182 0.000 0.861 282 K HN 0.512 nan 8.250 nan 0.000 0.535 283 A N 1.555 124.552 122.820 0.295 0.000 2.386 283 A HA 0.669 5.004 4.320 0.025 0.000 0.311 283 A C -1.363 176.416 177.584 0.325 0.000 1.068 283 A CA -0.678 51.532 52.037 0.289 0.000 0.743 283 A CB 1.199 20.319 19.000 0.200 0.000 1.258 283 A HN 0.222 nan 8.150 nan 0.000 0.429 284 I N 1.755 122.471 120.570 0.243 0.000 2.533 284 I HA 0.521 4.705 4.170 0.025 0.000 0.290 284 I C -1.369 174.716 176.117 -0.053 0.000 1.056 284 I CA -0.362 60.973 61.300 0.059 0.000 1.057 284 I CB 1.481 39.562 38.000 0.134 0.000 1.240 284 I HN 0.770 nan 8.210 nan 0.000 0.423 285 H N 6.164 125.137 119.070 -0.161 0.000 2.609 285 H HA 0.400 4.979 4.556 0.038 0.000 0.344 285 H C -1.074 174.179 175.328 -0.126 0.000 1.040 285 H CA -0.755 55.232 56.048 -0.102 0.000 1.216 285 H CB 2.511 32.223 29.762 -0.082 0.000 1.529 285 H HN 0.276 nan 8.280 nan 0.000 0.519 286 V N 4.410 124.328 119.914 0.006 0.000 2.432 286 V HA 0.135 4.270 4.120 0.025 0.000 0.275 286 V C 0.164 176.269 176.094 0.019 0.000 1.043 286 V CA -0.529 61.770 62.300 -0.002 0.000 0.925 286 V CB 1.480 33.301 31.823 -0.002 0.000 0.985 286 V HN 0.421 nan 8.190 nan 0.000 0.466 287 V N 4.426 124.346 119.914 0.009 0.000 2.448 287 V HA 0.778 4.913 4.120 0.025 0.000 0.295 287 V C 0.257 176.349 176.094 -0.004 0.000 1.025 287 V CA -0.531 61.775 62.300 0.009 0.000 0.859 287 V CB 1.623 33.449 31.823 0.005 0.000 0.988 287 V HN 0.967 nan 8.190 nan 0.000 0.431 288 A N 4.608 127.423 122.820 -0.008 0.000 2.330 288 A HA 0.839 5.173 4.320 0.025 0.000 0.327 288 A C -0.710 176.863 177.584 -0.019 0.000 1.155 288 A CA -0.556 51.469 52.037 -0.020 0.000 0.803 288 A CB 1.529 20.516 19.000 -0.022 0.000 1.208 288 A HN 0.654 nan 8.150 nan 0.000 0.477 289 V N 3.387 123.285 119.914 -0.026 0.000 2.350 289 V HA 0.380 4.515 4.120 0.025 0.000 0.276 289 V C 0.968 177.046 176.094 -0.028 0.000 1.028 289 V CA -0.039 62.248 62.300 -0.022 0.000 0.860 289 V CB 0.912 32.723 31.823 -0.020 0.000 0.990 289 V HN 1.114 nan 8.190 nan 0.000 0.453 290 T N 1.252 115.794 114.554 -0.021 0.000 2.689 290 T HA 0.203 4.568 4.350 0.025 0.000 0.308 290 T C 1.144 175.833 174.700 -0.018 0.000 1.021 290 T CA -0.267 61.820 62.100 -0.021 0.000 0.973 290 T CB 0.767 69.626 68.868 -0.015 0.000 1.113 290 T HN 0.652 nan 8.240 nan 0.000 0.522 291 E N 0.944 121.135 120.200 -0.015 0.000 2.097 291 E HA -0.194 4.171 4.350 0.025 0.000 0.196 291 E C 1.138 177.736 176.600 -0.003 0.000 1.000 291 E CA 1.779 58.174 56.400 -0.009 0.000 0.804 291 E CB -0.270 29.427 29.700 -0.005 0.000 0.740 291 E HN 0.871 nan 8.360 nan 0.000 0.454 292 D N -0.318 120.080 120.400 -0.004 0.000 2.395 292 D HA 0.067 4.722 4.640 0.025 0.000 0.226 292 D C 0.377 176.675 176.300 -0.003 0.000 1.146 292 D CA -0.076 53.923 54.000 -0.002 0.000 0.830 292 D CB -0.217 40.581 40.800 -0.002 0.000 0.958 292 D HN 0.129 nan 8.370 nan 0.000 0.501 293 L N -1.059 120.161 121.223 -0.004 0.000 4.291 293 L HA -0.209 4.146 4.340 0.025 0.000 0.413 293 L C -0.743 176.124 176.870 -0.006 0.000 1.162 293 L CA 0.389 55.226 54.840 -0.005 0.000 0.961 293 L CB -1.782 40.276 42.059 -0.001 0.000 2.095 293 L HN 0.161 nan 8.230 nan 0.000 0.838 294 D N 0.498 120.893 120.400 -0.007 0.000 2.329 294 D HA 0.603 5.258 4.640 0.025 0.000 0.246 294 D C 0.428 176.722 176.300 -0.009 0.000 1.111 294 D CA 0.001 53.996 54.000 -0.008 0.000 0.941 294 D CB 1.074 41.870 40.800 -0.008 0.000 1.169 294 D HN 0.126 nan 8.370 nan 0.000 0.441 295 I N 1.045 121.610 120.570 -0.008 0.000 2.362 295 I HA 0.273 4.458 4.170 0.025 0.000 0.289 295 I C -0.595 175.519 176.117 -0.005 0.000 0.994 295 I CA -0.801 60.495 61.300 -0.008 0.000 1.158 295 I CB 1.473 39.468 38.000 -0.009 0.000 1.315 295 I HN -0.123 nan 8.210 nan 0.000 0.451 296 V N 4.788 124.700 119.914 -0.004 0.000 2.495 296 V HA 0.624 4.759 4.120 0.025 0.000 0.298 296 V C -0.097 176.002 176.094 0.008 0.000 1.031 296 V CA -0.464 61.837 62.300 0.000 0.000 0.871 296 V CB 1.780 33.601 31.823 -0.004 0.000 0.988 296 V HN 0.845 nan 8.190 nan 0.000 0.432 297 S N 5.496 121.209 115.700 0.021 0.000 2.541 297 S HA 0.825 5.309 4.470 0.025 0.000 0.280 297 S C -1.128 173.498 174.600 0.044 0.000 1.112 297 S CA -0.999 57.228 58.200 0.046 0.000 0.925 297 S CB 2.525 65.773 63.200 0.080 0.000 1.067 297 S HN 0.577 nan 8.310 nan 0.000 0.479 298 R N 1.443 121.957 120.500 0.023 0.000 2.575 298 R HA 0.750 5.104 4.340 0.025 0.000 0.293 298 R C 0.007 176.228 176.300 -0.132 0.000 0.983 298 R CA -0.415 55.665 56.100 -0.033 0.000 0.887 298 R CB 1.542 31.822 30.300 -0.032 0.000 1.184 298 R HN 0.996 nan 8.270 nan 0.000 0.445 299 G N 0.797 109.414 108.800 -0.305 0.000 2.733 299 G HA2 0.738 4.713 3.960 0.025 0.000 0.288 299 G HA3 0.738 4.713 3.960 0.025 0.000 0.288 299 G C -1.378 173.263 174.900 -0.432 0.000 1.373 299 G CA -0.585 44.104 45.100 -0.684 0.000 0.895 299 G HN 0.358 nan 8.290 nan 0.000 0.479 300 R N -0.573 119.700 120.500 -0.377 0.000 2.566 300 R HA 0.543 4.898 4.340 0.025 0.000 0.271 300 R C -1.463 174.733 176.300 -0.174 0.000 1.071 300 R CA -0.461 55.473 56.100 -0.278 0.000 0.915 300 R CB 1.968 32.075 30.300 -0.322 0.000 1.228 300 R HN 0.543 nan 8.270 nan 0.000 0.449 301 T N 4.354 118.800 114.554 -0.179 0.000 2.771 301 T HA 0.468 4.833 4.350 0.025 0.000 0.281 301 T C -0.821 173.796 174.700 -0.140 0.000 0.982 301 T CA -0.153 61.928 62.100 -0.032 0.000 0.978 301 T CB 0.320 69.186 68.868 -0.003 0.000 0.930 301 T HN 0.229 nan 8.240 nan 0.000 0.447 302 F N 3.873 123.841 119.950 0.030 0.000 2.403 302 F HA 0.378 4.917 4.527 0.020 0.000 0.326 302 F C -0.999 174.784 175.800 -0.027 0.000 1.081 302 F CA -2.260 55.751 58.000 0.020 0.000 1.041 302 F CB 0.988 40.029 39.000 0.069 0.000 1.234 302 F HN 0.363 nan 8.300 nan 0.000 0.503 303 P HA -0.087 nan 4.420 nan 0.000 0.223 303 P C -0.073 177.053 177.300 -0.289 0.000 1.151 303 P CA 1.603 64.604 63.100 -0.166 0.000 0.787 303 P CB 0.309 31.822 31.700 -0.312 0.000 0.788 304 H N -1.173 118.001 119.070 0.174 0.000 2.812 304 H HA 0.473 5.044 4.556 0.024 0.000 0.355 304 H C 0.701 176.095 175.328 0.109 0.000 1.207 304 H CA -0.818 55.299 56.048 0.115 0.000 1.217 304 H CB 0.486 30.296 29.762 0.079 0.000 1.874 304 H HN -0.102 nan 8.280 nan 0.000 0.581 305 G N 0.305 109.237 108.800 0.220 0.000 2.554 305 G HA2 0.308 4.283 3.960 0.025 0.000 0.238 305 G HA3 0.308 4.283 3.960 0.025 0.000 0.238 305 G C -0.081 174.850 174.900 0.051 0.000 1.259 305 G CA -0.350 44.829 45.100 0.132 0.000 0.843 305 G HN 0.415 nan 8.290 nan 0.000 0.582 306 I N 1.649 122.243 120.570 0.040 0.000 2.312 306 I HA 0.172 4.357 4.170 0.025 0.000 0.290 306 I C 0.969 177.127 176.117 0.069 0.000 1.008 306 I CA -0.446 60.832 61.300 -0.036 0.000 1.226 306 I CB 1.417 39.450 38.000 0.055 0.000 1.371 306 I HN 0.570 nan 8.210 nan 0.000 0.468 307 S N 5.055 120.745 115.700 -0.017 0.000 2.589 307 S HA 0.123 4.608 4.470 0.025 0.000 0.265 307 S C 1.116 175.628 174.600 -0.145 0.000 1.342 307 S CA -0.492 57.686 58.200 -0.037 0.000 1.005 307 S CB 1.284 64.434 63.200 -0.083 0.000 0.909 307 S HN 0.748 nan 8.310 nan 0.000 0.555 308 K N 0.633 120.795 120.400 -0.397 0.000 2.103 308 K HA -0.164 4.171 4.320 0.025 0.000 0.207 308 K C 1.746 178.155 176.600 -0.319 0.000 1.048 308 K CA 1.810 57.636 56.287 -0.768 0.000 0.930 308 K CB -0.248 31.785 32.500 -0.779 0.000 0.716 308 K HN 0.730 nan 8.250 nan 0.000 0.444 309 E N -0.459 119.581 120.200 -0.267 0.000 2.072 309 E HA -0.109 4.256 4.350 0.025 0.000 0.191 309 E C 1.888 178.437 176.600 -0.085 0.000 0.985 309 E CA 1.665 57.927 56.400 -0.230 0.000 0.801 309 E CB -0.215 29.357 29.700 -0.213 0.000 0.750 309 E HN 0.234 nan 8.360 nan 0.000 0.452 310 T N 0.384 114.893 114.554 -0.075 0.000 2.867 310 T HA -0.120 4.245 4.350 0.025 0.000 0.268 310 T C 1.888 176.618 174.700 0.050 0.000 1.057 310 T CA 1.128 63.202 62.100 -0.043 0.000 1.136 310 T CB -0.290 68.485 68.868 -0.154 0.000 0.874 310 T HN 0.278 nan 8.240 nan 0.000 0.466 311 A N 0.267 123.151 122.820 0.107 0.000 1.902 311 A HA -0.084 4.251 4.320 0.025 0.000 0.217 311 A C 1.999 179.746 177.584 0.272 0.000 1.181 311 A CA 1.324 53.536 52.037 0.292 0.000 0.623 311 A CB -1.042 18.228 19.000 0.451 0.000 0.818 311 A HN 0.586 nan 8.150 nan 0.000 0.443 312 Y N 0.592 120.885 120.300 -0.011 0.000 2.097 312 Y HA -0.244 4.321 4.550 0.025 0.000 0.282 312 Y C 3.164 179.098 175.900 0.057 0.000 1.152 312 Y CA 1.808 59.854 58.100 -0.090 0.000 1.136 312 Y CB -0.188 38.034 38.460 -0.396 0.000 0.975 312 Y HN 0.317 nan 8.280 nan 0.000 0.498 313 S N -0.477 115.342 115.700 0.198 0.000 2.356 313 S HA -0.223 4.261 4.470 0.025 0.000 0.223 313 S C 1.844 176.555 174.600 0.184 0.000 1.032 313 S CA 1.516 59.817 58.200 0.168 0.000 1.005 313 S CB -0.332 62.935 63.200 0.111 0.000 0.867 313 S HN 0.352 nan 8.310 nan 0.000 0.449 314 E N 1.802 122.121 120.200 0.198 0.000 2.110 314 E HA -0.112 4.253 4.350 0.025 0.000 0.193 314 E C 2.224 178.934 176.600 0.183 0.000 0.988 314 E CA 1.427 57.961 56.400 0.223 0.000 0.804 314 E CB -0.357 29.544 29.700 0.336 0.000 0.745 314 E HN 0.541 nan 8.360 nan 0.000 0.458 315 S N -0.878 114.939 115.700 0.194 0.000 2.382 315 S HA -0.137 4.348 4.470 0.025 0.000 0.228 315 S C 2.125 176.809 174.600 0.139 0.000 1.027 315 S CA 1.218 59.511 58.200 0.155 0.000 0.991 315 S CB -0.656 62.650 63.200 0.176 0.000 0.823 315 S HN 0.120 nan 8.310 nan 0.000 0.469 316 V N 2.393 122.422 119.914 0.192 0.000 2.343 316 V HA -0.173 3.962 4.120 0.025 0.000 0.247 316 V C 2.714 178.864 176.094 0.093 0.000 1.051 316 V CA 2.163 64.552 62.300 0.149 0.000 1.036 316 V CB -0.702 31.248 31.823 0.211 0.000 0.654 316 V HN 0.529 nan 8.190 nan 0.000 0.451 317 K N -0.230 120.230 120.400 0.099 0.000 2.097 317 K HA -0.094 4.241 4.320 0.025 0.000 0.206 317 K C 2.061 178.687 176.600 0.043 0.000 1.049 317 K CA 1.285 57.613 56.287 0.068 0.000 0.933 317 K CB -0.268 32.277 32.500 0.075 0.000 0.717 317 K HN 0.368 nan 8.250 nan 0.000 0.442 318 L N 0.554 121.803 121.223 0.044 0.000 2.109 318 L HA -0.132 4.222 4.340 0.025 0.000 0.207 318 L C 2.340 179.215 176.870 0.009 0.000 1.086 318 L CA 0.277 55.125 54.840 0.014 0.000 0.760 318 L CB -0.359 41.702 42.059 0.004 0.000 0.910 318 L HN 0.141 nan 8.230 nan 0.000 0.437 319 L N -0.117 121.116 121.223 0.017 0.000 2.046 319 L HA -0.226 4.129 4.340 0.025 0.000 0.208 319 L C 2.500 179.371 176.870 0.001 0.000 1.077 319 L CA 1.783 56.624 54.840 0.002 0.000 0.747 319 L CB -0.589 41.465 42.059 -0.007 0.000 0.896 319 L HN 0.246 nan 8.230 nan 0.000 0.432 320 Q N -0.599 119.208 119.800 0.011 0.000 2.124 320 Q HA -0.265 4.089 4.340 0.025 0.000 0.202 320 Q C 2.286 178.289 176.000 0.005 0.000 0.977 320 Q CA 1.900 57.709 55.803 0.010 0.000 0.850 320 Q CB -0.176 28.574 28.738 0.021 0.000 0.901 320 Q HN 0.514 nan 8.270 nan 0.000 0.429 321 K N 0.799 121.201 120.400 0.004 0.000 2.057 321 K HA -0.135 4.200 4.320 0.025 0.000 0.207 321 K C 1.931 178.528 176.600 -0.005 0.000 1.049 321 K CA 0.981 57.267 56.287 -0.003 0.000 0.931 321 K CB -0.023 32.472 32.500 -0.008 0.000 0.714 321 K HN 0.139 nan 8.250 nan 0.000 0.440 322 I N 0.849 121.416 120.570 -0.006 0.000 2.179 322 I HA -0.298 3.886 4.170 0.025 0.000 0.242 322 I C 1.928 178.040 176.117 -0.008 0.000 1.088 322 I CA 0.728 62.023 61.300 -0.008 0.000 1.357 322 I CB -0.182 37.813 38.000 -0.009 0.000 1.051 322 I HN 0.169 nan 8.210 nan 0.000 0.409 323 L N 0.446 121.664 121.223 -0.008 0.000 2.056 323 L HA -0.185 4.169 4.340 0.025 0.000 0.207 323 L C 2.412 179.279 176.870 -0.005 0.000 1.078 323 L CA 1.757 56.592 54.840 -0.008 0.000 0.749 323 L CB -1.100 40.954 42.059 -0.007 0.000 0.901 323 L HN 0.256 nan 8.230 nan 0.000 0.433 324 E N -0.603 119.595 120.200 -0.003 0.000 2.106 324 E HA -0.190 4.175 4.350 0.025 0.000 0.192 324 E C 1.496 178.094 176.600 -0.004 0.000 0.984 324 E CA 1.146 57.545 56.400 -0.002 0.000 0.806 324 E CB 0.035 29.734 29.700 -0.001 0.000 0.750 324 E HN 0.540 nan 8.360 nan 0.000 0.458 325 E N -0.144 120.053 120.200 -0.005 0.000 2.481 325 E HA 0.060 4.425 4.350 0.025 0.000 0.198 325 E C -0.399 176.197 176.600 -0.006 0.000 1.027 325 E CA -0.064 56.333 56.400 -0.006 0.000 0.900 325 E CB 0.702 30.398 29.700 -0.007 0.000 0.993 325 E HN -0.009 nan 8.360 nan 0.000 0.482 326 D N 0.250 120.646 120.400 -0.006 0.000 2.891 326 D HA 0.046 4.701 4.640 0.025 0.000 0.224 326 D C -0.385 175.910 176.300 -0.008 0.000 1.321 326 D CA -0.083 53.913 54.000 -0.007 0.000 0.929 326 D CB 1.453 42.248 40.800 -0.008 0.000 1.551 326 D HN -0.091 nan 8.370 nan 0.000 0.574 327 E N 1.399 121.595 120.200 -0.007 0.000 2.474 327 E HA 0.149 4.514 4.350 0.025 0.000 0.194 327 E C 0.422 177.017 176.600 -0.008 0.000 1.041 327 E CA 0.024 56.420 56.400 -0.007 0.000 0.874 327 E CB 0.341 30.038 29.700 -0.005 0.000 0.914 327 E HN 0.151 nan 8.360 nan 0.000 0.498 328 R N 1.677 122.172 120.500 -0.009 0.000 2.641 328 R HA 0.224 4.579 4.340 0.025 0.000 0.269 328 R C 0.053 176.345 176.300 -0.014 0.000 1.074 328 R CA -0.216 55.878 56.100 -0.010 0.000 1.133 328 R CB 0.586 30.880 30.300 -0.010 0.000 1.029 328 R HN 0.009 nan 8.270 nan 0.000 0.488 329 K N 1.682 122.072 120.400 -0.015 0.000 2.258 329 K HA 0.168 4.503 4.320 0.025 0.000 0.264 329 K C 0.065 176.647 176.600 -0.030 0.000 1.007 329 K CA -0.015 56.259 56.287 -0.022 0.000 0.941 329 K CB 0.554 33.042 32.500 -0.021 0.000 0.966 329 K HN 0.360 nan 8.250 nan 0.000 0.480 330 I N 2.214 122.758 120.570 -0.043 0.000 2.353 330 I HA 0.159 4.344 4.170 0.025 0.000 0.293 330 I C 1.509 177.579 176.117 -0.078 0.000 0.992 330 I CA -0.171 61.095 61.300 -0.056 0.000 1.268 330 I CB 1.416 39.379 38.000 -0.061 0.000 1.387 330 I HN 0.667 nan 8.210 nan 0.000 0.478 331 R N 5.090 125.545 120.500 -0.075 0.000 2.087 331 R HA 0.275 4.630 4.340 0.025 0.000 0.213 331 R C 0.191 176.415 176.300 -0.125 0.000 1.137 331 R CA 0.347 56.394 56.100 -0.089 0.000 1.022 331 R CB 0.517 30.786 30.300 -0.051 0.000 0.920 331 R HN 0.554 nan 8.270 nan 0.000 0.451 332 R N 0.082 120.525 120.500 -0.097 0.000 2.740 332 R HA 0.439 4.794 4.340 0.025 0.000 0.282 332 R C -1.374 174.875 176.300 -0.084 0.000 0.969 332 R CA -0.858 55.182 56.100 -0.100 0.000 0.918 332 R CB 2.200 32.469 30.300 -0.053 0.000 1.175 332 R HN 0.032 nan 8.270 nan 0.000 0.464 333 I N 0.195 120.715 120.570 -0.084 0.000 2.769 333 I HA 0.752 4.937 4.170 0.025 0.000 0.298 333 I C -0.605 175.511 176.117 -0.002 0.000 1.128 333 I CA -0.155 61.117 61.300 -0.046 0.000 1.031 333 I CB 2.384 40.347 38.000 -0.062 0.000 1.235 333 I HN 0.783 nan 8.210 nan 0.000 0.423 334 G N 4.289 113.094 108.800 0.009 0.000 2.554 334 G HA2 0.612 4.587 3.960 0.025 0.000 0.306 334 G HA3 0.612 4.587 3.960 0.025 0.000 0.306 334 G C -2.224 172.685 174.900 0.014 0.000 1.320 334 G CA -0.239 44.879 45.100 0.031 0.000 0.800 334 G HN 0.838 nan 8.290 nan 0.000 0.481 335 V N -0.654 119.268 119.914 0.012 0.000 3.087 335 V HA 0.935 5.070 4.120 0.025 0.000 0.306 335 V C -1.237 174.794 176.094 -0.104 0.000 1.187 335 V CA -0.934 61.320 62.300 -0.077 0.000 0.999 335 V CB 2.276 34.048 31.823 -0.085 0.000 1.049 335 V HN 1.109 nan 8.190 nan 0.000 0.431 336 R N 3.646 124.002 120.500 -0.240 0.000 2.533 336 R HA 0.624 4.979 4.340 0.025 0.000 0.288 336 R C -2.216 173.910 176.300 -0.289 0.000 1.039 336 R CA -0.376 55.635 56.100 -0.148 0.000 0.909 336 R CB 1.548 31.810 30.300 -0.064 0.000 1.195 336 R HN 0.562 nan 8.270 nan 0.000 0.438 337 F N 2.365 122.401 119.950 0.143 0.000 2.450 337 F HA 0.616 5.150 4.527 0.012 0.000 0.332 337 F C 0.506 176.355 175.800 0.081 0.000 1.093 337 F CA -0.080 58.018 58.000 0.163 0.000 1.003 337 F CB 2.233 41.335 39.000 0.169 0.000 1.151 337 F HN 0.699 nan 8.300 nan 0.000 0.474 338 S N 0.259 116.026 115.700 0.111 0.000 2.752 338 S HA 0.551 5.036 4.470 0.025 0.000 0.284 338 S C -1.134 173.258 174.600 -0.346 0.000 1.189 338 S CA -1.323 56.652 58.200 -0.376 0.000 0.835 338 S CB 1.596 64.660 63.200 -0.226 0.000 1.192 338 S HN 0.610 nan 8.310 nan 0.000 0.506 339 K N 0.485 120.617 120.400 -0.448 0.000 3.619 339 K HA -0.129 4.205 4.320 0.025 0.000 0.275 339 K C -1.223 175.344 176.600 -0.055 0.000 0.993 339 K CA 0.374 56.547 56.287 -0.191 0.000 0.787 339 K CB -1.982 30.502 32.500 -0.026 0.000 1.431 339 K HN 0.437 nan 8.250 nan 0.000 0.451 340 F N 0.875 120.858 119.950 0.054 0.000 2.459 340 F HA 0.247 4.779 4.527 0.008 0.000 0.346 340 F C 1.878 177.698 175.800 0.034 0.000 1.128 340 F CA -0.912 57.109 58.000 0.034 0.000 1.268 340 F CB 0.228 39.236 39.000 0.014 0.000 1.161 340 F HN 0.048 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.710 120.570 0.233 0.000 2.984 341 I HA 0.000 4.185 4.170 0.025 0.000 0.288 341 I CA 0.000 61.383 61.300 0.139 0.000 1.566 341 I CB 0.000 38.065 38.000 0.108 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494