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 2vtu_1_J DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIYA NFTQFVLVDN GGTGDVTVAP DATA SEQUENCE SNFANGVAEW ISSNSRSQAY KVTCSVRQSS AQNRKYTIKV EVPKVATQTV DATA SEQUENCE GGVELPVAAW RSYLNMELTI PIFATNSDCE LIVKAMQGLL KDGNPIPSAI DATA SEQUENCE AANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N 0.427 116.157 115.700 0.051 0.000 3.252 2 S HA -0.220 4.251 4.470 0.001 0.000 0.349 2 S C 0.939 175.607 174.600 0.112 0.000 0.899 2 S CA 1.485 59.758 58.200 0.123 0.000 1.273 2 S CB -1.430 61.889 63.200 0.199 0.000 0.868 2 S HN 0.770 nan 8.310 nan 0.000 0.472 3 N N 0.478 119.200 118.700 0.037 0.000 2.626 3 N HA 0.057 4.798 4.740 0.001 0.000 0.193 3 N C -0.139 175.521 175.510 0.251 0.000 1.213 3 N CA 0.254 53.357 53.050 0.089 0.000 0.914 3 N CB -0.032 38.473 38.487 0.029 0.000 0.994 3 N HN 0.425 nan 8.380 nan 0.000 0.447 4 F N 1.661 121.748 119.950 0.229 0.000 2.670 4 F HA 0.033 4.561 4.527 0.001 0.000 0.345 4 F C 0.992 176.934 175.800 0.237 0.000 1.303 4 F CA -0.615 57.535 58.000 0.250 0.000 1.172 4 F CB -1.347 37.701 39.000 0.081 0.000 1.602 4 F HN -0.107 nan 8.300 nan 0.000 0.679 5 T N -0.769 114.099 114.554 0.525 0.000 2.885 5 T HA 0.275 4.626 4.350 0.001 0.000 0.285 5 T C -0.261 174.704 174.700 0.442 0.000 1.019 5 T CA -1.060 61.256 62.100 0.360 0.000 1.010 5 T CB 1.735 70.754 68.868 0.252 0.000 1.022 5 T HN 0.366 nan 8.240 nan 0.000 0.466 6 Q N 2.400 122.371 119.800 0.285 0.000 2.388 6 Q HA 0.278 4.619 4.340 0.001 0.000 0.246 6 Q C -0.930 175.193 176.000 0.205 0.000 1.246 6 Q CA -0.551 55.388 55.803 0.227 0.000 0.895 6 Q CB -0.532 28.264 28.738 0.097 0.000 1.510 6 Q HN 0.643 nan 8.270 nan 0.000 0.503 7 F N 1.318 121.325 119.950 0.096 0.000 2.425 7 F HA 0.532 5.059 4.527 0.001 0.000 0.331 7 F C -0.805 174.974 175.800 -0.036 0.000 1.085 7 F CA -1.438 56.563 58.000 0.002 0.000 1.028 7 F CB 0.695 39.660 39.000 -0.059 0.000 1.177 7 F HN 0.060 nan 8.300 nan 0.000 0.487 8 V N 6.563 126.386 119.914 -0.153 0.000 2.455 8 V HA 0.090 4.211 4.120 0.001 0.000 0.273 8 V C 0.655 176.582 176.094 -0.279 0.000 1.045 8 V CA -0.187 61.953 62.300 -0.267 0.000 0.976 8 V CB 0.771 32.526 31.823 -0.114 0.000 0.993 8 V HN 1.031 nan 8.190 nan 0.000 0.475 9 L N 7.511 128.454 121.223 -0.466 0.000 1.973 9 L HA 0.122 4.462 4.340 0.001 0.000 0.208 9 L C 0.864 177.660 176.870 -0.124 0.000 1.073 9 L CA 1.974 56.651 54.840 -0.273 0.000 0.746 9 L CB 0.043 41.898 42.059 -0.340 0.000 0.891 9 L HN 0.501 nan 8.230 nan 0.000 0.433 10 V N 1.145 120.946 119.914 -0.188 0.000 2.333 10 V HA 0.156 4.277 4.120 0.001 0.000 0.274 10 V C -0.655 175.381 176.094 -0.097 0.000 1.028 10 V CA -0.569 61.657 62.300 -0.122 0.000 0.851 10 V CB 0.782 32.515 31.823 -0.149 0.000 1.000 10 V HN 0.272 nan 8.190 nan 0.000 0.456 11 D N 4.238 124.606 120.400 -0.053 0.000 2.551 11 D HA 0.115 4.755 4.640 0.001 0.000 0.223 11 D C 1.156 177.436 176.300 -0.035 0.000 1.144 11 D CA 0.146 54.123 54.000 -0.039 0.000 1.025 11 D CB 0.211 41.000 40.800 -0.018 0.000 1.085 11 D HN 0.393 nan 8.370 nan 0.000 0.506 12 N N 1.642 120.315 118.700 -0.046 0.000 2.300 12 N HA 0.069 4.810 4.740 0.001 0.000 0.179 12 N C 1.420 176.915 175.510 -0.025 0.000 1.016 12 N CA 1.126 54.155 53.050 -0.034 0.000 0.876 12 N CB 0.458 38.919 38.487 -0.043 0.000 0.979 12 N HN 0.555 nan 8.380 nan 0.000 0.432 13 G N -2.952 105.832 108.800 -0.028 0.000 2.870 13 G HA2 0.088 4.048 3.960 0.001 0.000 0.216 13 G HA3 0.088 4.048 3.960 0.001 0.000 0.216 13 G C 0.667 175.553 174.900 -0.022 0.000 0.973 13 G CA 0.166 45.254 45.100 -0.021 0.000 0.807 13 G HN 0.643 nan 8.290 nan 0.000 0.573 14 G N -1.236 107.546 108.800 -0.030 0.000 2.481 14 G HA2 0.103 4.064 3.960 0.001 0.000 0.200 14 G HA3 0.103 4.064 3.960 0.001 0.000 0.200 14 G C 0.430 175.310 174.900 -0.033 0.000 1.012 14 G CA 0.896 45.978 45.100 -0.030 0.000 0.676 14 G HN 1.629 nan 8.290 nan 0.000 0.488 15 T N 0.546 115.081 114.554 -0.031 0.000 2.771 15 T HA 0.549 4.900 4.350 0.001 0.000 0.291 15 T C 1.383 176.059 174.700 -0.040 0.000 0.954 15 T CA 1.453 63.534 62.100 -0.031 0.000 1.045 15 T CB 0.510 69.364 68.868 -0.023 0.000 0.917 15 T HN 2.145 nan 8.240 nan 0.000 0.484 16 G N 4.332 113.106 108.800 -0.044 0.000 2.198 16 G HA2 -0.201 3.760 3.960 0.001 0.000 0.260 16 G HA3 -0.201 3.760 3.960 0.001 0.000 0.260 16 G C -0.078 174.770 174.900 -0.085 0.000 1.025 16 G CA 0.036 45.103 45.100 -0.054 0.000 0.769 16 G HN 0.830 nan 8.290 nan 0.000 0.507 17 D N -0.559 119.788 120.400 -0.088 0.000 2.583 17 D HA 0.192 4.833 4.640 0.001 0.000 0.232 17 D C 1.268 177.463 176.300 -0.176 0.000 1.128 17 D CA 0.274 54.202 54.000 -0.121 0.000 0.859 17 D CB 1.159 41.900 40.800 -0.098 0.000 1.169 17 D HN 0.117 nan 8.370 nan 0.000 0.481 18 V N 3.266 123.024 119.914 -0.260 0.000 3.099 18 V HA -0.015 4.106 4.120 0.001 0.000 0.387 18 V C 1.149 177.034 176.094 -0.348 0.000 1.358 18 V CA -0.148 61.913 62.300 -0.397 0.000 1.528 18 V CB -0.456 30.969 31.823 -0.664 0.000 1.342 18 V HN 0.519 nan 8.190 nan 0.000 0.513 19 T N 2.306 116.714 114.554 -0.244 0.000 2.934 19 T HA 0.252 4.602 4.350 0.001 0.000 0.306 19 T C -0.164 174.401 174.700 -0.225 0.000 1.042 19 T CA 0.149 62.114 62.100 -0.226 0.000 1.145 19 T CB 0.549 69.337 68.868 -0.134 0.000 0.982 19 T HN 0.570 nan 8.240 nan 0.000 0.544 20 V N 3.141 122.893 119.914 -0.269 0.000 2.443 20 V HA 0.842 4.963 4.120 0.001 0.000 0.293 20 V C 0.169 176.280 176.094 0.027 0.000 1.021 20 V CA -1.322 60.891 62.300 -0.144 0.000 0.848 20 V CB 0.793 32.508 31.823 -0.180 0.000 0.998 20 V HN 1.105 nan 8.190 nan 0.000 0.424 21 A N 8.020 130.843 122.820 0.005 0.000 2.488 21 A HA 0.705 5.025 4.320 0.001 0.000 0.249 21 A C -1.692 175.851 177.584 -0.068 0.000 1.083 21 A CA -0.911 51.121 52.037 -0.008 0.000 0.768 21 A CB -0.065 18.895 19.000 -0.067 0.000 1.017 21 A HN 0.814 nan 8.150 nan 0.000 0.496 22 P HA 0.308 nan 4.420 nan 0.000 0.312 22 P C -0.516 176.182 177.300 -1.003 0.000 1.308 22 P CA -0.155 62.553 63.100 -0.654 0.000 0.743 22 P CB 0.345 31.968 31.700 -0.128 0.000 1.364 23 S N -1.357 113.052 115.700 -2.151 0.000 3.823 23 S HA -0.114 4.357 4.470 0.001 0.000 0.560 23 S C -0.196 173.868 174.600 -0.894 0.000 0.724 23 S CA 0.585 57.737 58.200 -1.748 0.000 1.394 23 S CB -2.227 60.482 63.200 -0.817 0.000 0.856 23 S HN 0.948 nan 8.310 nan 0.000 0.768 24 N N -0.134 118.129 118.700 -0.728 0.000 3.373 24 N HA 0.756 5.497 4.740 0.001 0.000 0.275 24 N C -1.460 174.056 175.510 0.011 0.000 1.489 24 N CA -0.101 52.777 53.050 -0.288 0.000 0.872 24 N CB 0.188 38.495 38.487 -0.300 0.000 1.555 24 N HN 0.513 nan 8.380 nan 0.000 0.500 25 F N -0.961 118.931 119.950 -0.095 0.000 2.183 25 F HA 0.224 4.752 4.527 0.001 0.000 0.319 25 F C -0.882 174.917 175.800 -0.002 0.000 1.295 25 F CA -0.194 57.792 58.000 -0.023 0.000 0.914 25 F CB -1.117 37.895 39.000 0.020 0.000 4.132 25 F HN 0.742 nan 8.300 nan 0.000 0.141 26 A N 3.956 127.012 122.820 0.394 0.000 2.320 26 A HA 0.690 5.011 4.320 0.001 0.000 0.334 26 A C 0.562 178.068 177.584 -0.130 0.000 1.147 26 A CA -0.008 52.074 52.037 0.076 0.000 0.820 26 A CB 0.743 19.811 19.000 0.113 0.000 1.218 26 A HN 1.199 nan 8.150 nan 0.000 0.482 27 N N -0.001 118.660 118.700 -0.066 0.000 2.727 27 N HA -0.224 4.517 4.740 0.001 0.000 0.249 27 N C 0.739 176.178 175.510 -0.119 0.000 1.048 27 N CA 1.661 54.662 53.050 -0.081 0.000 0.714 27 N CB -1.145 37.296 38.487 -0.076 0.000 0.959 27 N HN 2.061 nan 8.380 nan 0.000 0.544 28 G N -2.764 105.976 108.800 -0.100 0.000 2.143 28 G HA2 -0.132 3.829 3.960 0.001 0.000 0.175 28 G HA3 -0.132 3.829 3.960 0.001 0.000 0.175 28 G C -0.144 174.693 174.900 -0.104 0.000 1.004 28 G CA 0.045 45.094 45.100 -0.085 0.000 0.671 28 G HN 0.456 nan 8.290 nan 0.000 0.512 29 V N -0.958 118.862 119.914 -0.157 0.000 3.156 29 V HA 0.995 5.116 4.120 0.001 0.000 0.310 29 V C 0.430 176.661 176.094 0.229 0.000 1.234 29 V CA -0.511 61.745 62.300 -0.074 0.000 1.065 29 V CB 1.602 33.119 31.823 -0.510 0.000 1.088 29 V HN 1.377 nan 8.190 nan 0.000 0.451 30 A N 0.361 123.447 122.820 0.443 0.000 2.346 30 A HA 1.005 5.326 4.320 0.001 0.000 0.313 30 A C -0.992 176.816 177.584 0.374 0.000 1.140 30 A CA -0.475 51.809 52.037 0.412 0.000 0.826 30 A CB 1.671 20.920 19.000 0.415 0.000 1.332 30 A HN 0.756 nan 8.150 nan 0.000 0.457 31 E N -0.251 119.890 120.200 -0.099 0.000 2.412 31 E HA 0.391 4.742 4.350 0.001 0.000 0.279 31 E C -1.939 174.421 176.600 -0.401 0.000 0.984 31 E CA -0.211 56.105 56.400 -0.140 0.000 0.788 31 E CB 1.615 31.160 29.700 -0.257 0.000 1.277 31 E HN 0.691 nan 8.360 nan 0.000 0.455 32 W N 3.074 124.390 121.300 0.026 0.000 2.680 32 W HA 0.304 4.965 4.660 0.001 0.000 0.305 32 W C 0.020 176.501 176.519 -0.063 0.000 1.033 32 W CA -0.585 56.767 57.345 0.013 0.000 1.242 32 W CB 0.882 30.436 29.460 0.157 0.000 1.138 32 W HN 0.442 nan 8.180 nan 0.000 0.358 33 I N 1.202 121.785 120.570 0.021 0.000 2.764 33 I HA 0.603 4.774 4.170 0.001 0.000 0.294 33 I C 0.579 176.683 176.117 -0.022 0.000 1.045 33 I CA 0.020 61.312 61.300 -0.013 0.000 1.340 33 I CB 1.288 39.250 38.000 -0.063 0.000 1.436 33 I HN 0.126 nan 8.210 nan 0.000 0.567 34 S N 2.342 118.033 115.700 -0.016 0.000 2.664 34 S HA 0.245 4.716 4.470 0.001 0.000 0.304 34 S C 0.650 175.231 174.600 -0.032 0.000 1.099 34 S CA -0.461 57.715 58.200 -0.040 0.000 1.003 34 S CB 1.531 64.721 63.200 -0.017 0.000 1.092 34 S HN 0.755 nan 8.310 nan 0.000 0.525 35 S N 1.223 116.897 115.700 -0.044 0.000 2.672 35 S HA -0.022 4.448 4.470 0.001 0.000 0.250 35 S C 0.346 174.928 174.600 -0.030 0.000 0.975 35 S CA 0.526 58.703 58.200 -0.039 0.000 0.971 35 S CB -1.310 61.864 63.200 -0.044 0.000 0.765 35 S HN 0.645 nan 8.310 nan 0.000 0.543 36 N N -0.415 118.272 118.700 -0.022 0.000 3.061 36 N HA 0.395 5.136 4.740 0.001 0.000 0.346 36 N C -0.337 175.153 175.510 -0.033 0.000 1.392 36 N CA -0.577 52.458 53.050 -0.025 0.000 0.762 36 N CB 0.391 38.867 38.487 -0.018 0.000 1.367 36 N HN 0.009 nan 8.380 nan 0.000 0.607 37 S N 0.269 115.946 115.700 -0.038 0.000 2.655 37 S HA 0.256 4.726 4.470 0.001 0.000 0.265 37 S C 0.662 175.232 174.600 -0.050 0.000 1.240 37 S CA -0.356 57.818 58.200 -0.043 0.000 0.986 37 S CB 0.401 63.575 63.200 -0.044 0.000 0.985 37 S HN 0.276 nan 8.310 nan 0.000 0.562 38 R N 1.009 121.478 120.500 -0.051 0.000 4.624 38 R HA 0.289 4.629 4.340 0.001 0.000 0.214 38 R C 0.219 176.482 176.300 -0.061 0.000 2.026 38 R CA 0.077 56.143 56.100 -0.056 0.000 1.676 38 R CB -0.790 29.481 30.300 -0.049 0.000 1.291 38 R HN 0.455 nan 8.270 nan 0.000 0.739 39 S N -1.986 113.670 115.700 -0.074 0.000 2.506 39 S HA 0.035 4.506 4.470 0.001 0.000 0.255 39 S C 0.773 175.298 174.600 -0.124 0.000 0.976 39 S CA -0.401 57.746 58.200 -0.089 0.000 1.493 39 S CB 0.325 63.481 63.200 -0.074 0.000 1.241 39 S HN 0.426 nan 8.310 nan 0.000 0.655 40 Q N 0.660 120.387 119.800 -0.122 0.000 2.143 40 Q HA 0.506 4.847 4.340 0.001 0.000 0.242 40 Q C 0.470 176.372 176.000 -0.163 0.000 0.790 40 Q CA 0.172 55.879 55.803 -0.160 0.000 0.954 40 Q CB 0.797 29.463 28.738 -0.120 0.000 1.155 40 Q HN 0.433 nan 8.270 nan 0.000 0.474 41 A N 0.279 123.043 122.820 -0.092 0.000 2.310 41 A HA 0.386 4.706 4.320 0.001 0.000 0.260 41 A C -1.068 176.495 177.584 -0.035 0.000 1.112 41 A CA -0.102 51.942 52.037 0.011 0.000 0.804 41 A CB 0.099 19.108 19.000 0.016 0.000 1.081 41 A HN 0.305 nan 8.150 nan 0.000 0.499 42 Y N 0.173 120.419 120.300 -0.091 0.000 2.320 42 Y HA 0.446 4.996 4.550 0.001 0.000 0.334 42 Y C 0.607 176.478 175.900 -0.050 0.000 1.055 42 Y CA -0.262 57.791 58.100 -0.080 0.000 1.143 42 Y CB 1.181 39.594 38.460 -0.078 0.000 1.193 42 Y HN 0.640 nan 8.280 nan 0.000 0.477 43 K N 2.170 122.618 120.400 0.081 0.000 2.130 43 K HA 0.692 5.013 4.320 0.001 0.000 0.268 43 K C -1.476 175.210 176.600 0.144 0.000 0.983 43 K CA -0.539 55.785 56.287 0.061 0.000 0.893 43 K CB 0.841 33.336 32.500 -0.008 0.000 1.066 43 K HN 0.524 nan 8.250 nan 0.000 0.450 44 V N 4.051 124.097 119.914 0.221 0.000 2.454 44 V HA 0.086 4.207 4.120 0.001 0.000 0.267 44 V C 0.062 176.460 176.094 0.507 0.000 0.993 44 V CA -0.900 61.607 62.300 0.345 0.000 0.836 44 V CB 0.774 32.846 31.823 0.415 0.000 1.055 44 V HN 1.010 nan 8.190 nan 0.000 0.452 45 T N -0.517 114.273 114.554 0.392 0.000 2.816 45 T HA 0.632 4.982 4.350 0.001 0.000 0.282 45 T C -0.217 174.780 174.700 0.495 0.000 0.993 45 T CA -0.547 61.852 62.100 0.498 0.000 0.994 45 T CB 1.921 71.097 68.868 0.514 0.000 1.025 45 T HN 0.833 nan 8.240 nan 0.000 0.529 46 C N 2.692 122.288 119.300 0.492 0.000 3.135 46 C HA 0.532 4.993 4.460 0.001 0.000 0.395 46 C C -0.576 174.616 174.990 0.337 0.000 1.068 46 C CA -0.090 59.173 59.018 0.408 0.000 1.310 46 C CB -0.479 27.552 27.740 0.486 0.000 1.683 46 C HN 1.319 nan 8.230 nan 0.000 0.512 47 S N 4.151 119.995 115.700 0.240 0.000 2.566 47 S HA 0.912 5.383 4.470 0.001 0.000 0.298 47 S C -0.916 173.722 174.600 0.063 0.000 1.083 47 S CA -0.675 57.600 58.200 0.124 0.000 0.978 47 S CB 1.836 65.057 63.200 0.034 0.000 1.073 47 S HN 0.918 nan 8.310 nan 0.000 0.491 48 V N 2.511 122.395 119.914 -0.050 0.000 2.417 48 V HA 0.699 4.819 4.120 0.001 0.000 0.291 48 V C -0.151 175.850 176.094 -0.155 0.000 1.024 48 V CA -0.755 61.398 62.300 -0.245 0.000 0.861 48 V CB 1.052 32.698 31.823 -0.294 0.000 0.985 48 V HN 1.035 nan 8.190 nan 0.000 0.436 49 R N 3.587 123.992 120.500 -0.159 0.000 2.569 49 R HA 0.381 4.722 4.340 0.001 0.000 0.293 49 R C -0.567 175.692 176.300 -0.070 0.000 1.186 49 R CA -0.751 55.298 56.100 -0.085 0.000 0.956 49 R CB 1.079 31.353 30.300 -0.044 0.000 1.196 49 R HN 0.765 nan 8.270 nan 0.000 0.444 50 Q N 2.356 122.120 119.800 -0.060 0.000 2.574 50 Q HA -0.040 4.301 4.340 0.001 0.000 0.236 50 Q C 0.526 176.519 176.000 -0.011 0.000 1.343 50 Q CA 0.469 56.251 55.803 -0.036 0.000 0.870 50 Q CB 0.726 29.448 28.738 -0.027 0.000 1.655 50 Q HN 0.740 nan 8.270 nan 0.000 0.544 51 S N 1.426 117.128 115.700 0.002 0.000 2.381 51 S HA -0.277 4.194 4.470 0.001 0.000 0.230 51 S C 1.245 175.858 174.600 0.020 0.000 1.052 51 S CA 1.896 60.111 58.200 0.024 0.000 1.068 51 S CB 0.088 63.320 63.200 0.054 0.000 0.918 51 S HN 0.742 nan 8.310 nan 0.000 0.448 52 S N -2.284 113.427 115.700 0.018 0.000 3.894 52 S HA 0.744 5.215 4.470 0.001 0.000 0.189 52 S C 1.003 175.609 174.600 0.009 0.000 1.096 52 S CA 0.344 58.551 58.200 0.013 0.000 1.481 52 S CB 0.085 63.293 63.200 0.014 0.000 1.321 52 S HN 0.535 nan 8.310 nan 0.000 0.828 53 A N -0.333 122.494 122.820 0.011 0.000 2.138 53 A HA 0.495 4.816 4.320 0.001 0.000 0.203 53 A C 1.343 178.933 177.584 0.010 0.000 1.286 53 A CA 0.090 52.130 52.037 0.006 0.000 0.929 53 A CB 0.117 19.118 19.000 0.001 0.000 0.975 53 A HN 0.554 nan 8.150 nan 0.000 0.480 54 Q N -0.116 119.699 119.800 0.025 0.000 2.113 54 Q HA 0.174 4.514 4.340 0.001 0.000 0.225 54 Q C -1.227 174.811 176.000 0.064 0.000 0.786 54 Q CA -0.080 55.746 55.803 0.038 0.000 0.989 54 Q CB 0.810 29.571 28.738 0.038 0.000 1.174 54 Q HN 0.502 nan 8.270 nan 0.000 0.470 55 N N 1.756 120.491 118.700 0.057 0.000 2.504 55 N HA 0.206 4.947 4.740 0.001 0.000 0.280 55 N C -0.992 174.547 175.510 0.048 0.000 1.052 55 N CA -0.366 52.725 53.050 0.069 0.000 0.887 55 N CB 1.377 39.911 38.487 0.078 0.000 1.323 55 N HN 0.162 nan 8.380 nan 0.000 0.509 56 R N 0.331 120.854 120.500 0.038 0.000 2.357 56 R HA 0.475 4.816 4.340 0.001 0.000 0.296 56 R C -0.129 176.167 176.300 -0.007 0.000 1.052 56 R CA -0.504 55.590 56.100 -0.009 0.000 0.988 56 R CB 1.689 31.956 30.300 -0.056 0.000 1.025 56 R HN 0.235 nan 8.270 nan 0.000 0.469 57 K N 1.739 122.124 120.400 -0.024 0.000 2.179 57 K HA 0.213 4.533 4.320 0.001 0.000 0.238 57 K C -0.987 175.577 176.600 -0.060 0.000 1.033 57 K CA -0.591 55.711 56.287 0.024 0.000 0.926 57 K CB 0.672 33.203 32.500 0.053 0.000 1.151 57 K HN 0.592 nan 8.250 nan 0.000 0.492 58 Y N 0.254 120.578 120.300 0.040 0.000 2.516 58 Y HA 0.115 4.665 4.550 0.001 0.000 0.329 58 Y C -0.854 175.073 175.900 0.045 0.000 1.095 58 Y CA -0.663 57.463 58.100 0.042 0.000 1.213 58 Y CB 1.485 39.967 38.460 0.036 0.000 1.109 58 Y HN 0.449 nan 8.280 nan 0.000 0.630 59 T N 4.287 118.943 114.554 0.170 0.000 2.793 59 T HA 0.307 4.657 4.350 0.001 0.000 0.289 59 T C 0.032 174.839 174.700 0.179 0.000 0.956 59 T CA 0.674 62.857 62.100 0.137 0.000 1.177 59 T CB -0.158 68.766 68.868 0.094 0.000 0.897 59 T HN 0.326 nan 8.240 nan 0.000 0.533 60 I N 4.161 124.826 120.570 0.158 0.000 2.476 60 I HA 0.343 4.514 4.170 0.001 0.000 0.281 60 I C 0.085 176.293 176.117 0.151 0.000 1.040 60 I CA -0.799 60.603 61.300 0.170 0.000 1.094 60 I CB 1.466 39.538 38.000 0.120 0.000 1.219 60 I HN 0.360 nan 8.210 nan 0.000 0.450 61 K N 5.044 125.561 120.400 0.194 0.000 2.156 61 K HA 0.859 5.180 4.320 0.001 0.000 0.250 61 K C -1.119 175.584 176.600 0.172 0.000 0.955 61 K CA -0.973 55.420 56.287 0.176 0.000 0.855 61 K CB 3.110 35.731 32.500 0.202 0.000 1.101 61 K HN 0.216 nan 8.250 nan 0.000 0.434 62 V N 2.311 122.306 119.914 0.136 0.000 2.653 62 V HA 0.122 4.243 4.120 0.001 0.000 0.298 62 V C -0.848 175.290 176.094 0.073 0.000 1.097 62 V CA -0.959 61.412 62.300 0.118 0.000 0.908 62 V CB 1.702 33.588 31.823 0.105 0.000 1.024 62 V HN 0.681 nan 8.190 nan 0.000 0.435 63 E N 2.745 122.968 120.200 0.039 0.000 2.313 63 E HA 0.539 4.889 4.350 0.001 0.000 0.272 63 E C -0.666 175.867 176.600 -0.112 0.000 1.038 63 E CA -0.375 55.977 56.400 -0.080 0.000 0.863 63 E CB 2.509 32.127 29.700 -0.136 0.000 1.060 63 E HN 0.403 nan 8.360 nan 0.000 0.402 64 V N 4.283 124.064 119.914 -0.222 0.000 2.383 64 V HA 0.176 4.296 4.120 0.001 0.000 0.261 64 V C -2.187 173.617 176.094 -0.484 0.000 0.987 64 V CA -1.446 60.692 62.300 -0.271 0.000 0.853 64 V CB 0.980 32.772 31.823 -0.052 0.000 1.095 64 V HN 0.473 nan 8.190 nan 0.000 0.461 65 P HA 0.159 nan 4.420 nan 0.000 0.271 65 P C -0.627 176.227 177.300 -0.743 0.000 1.218 65 P CA -0.356 62.326 63.100 -0.697 0.000 0.780 65 P CB 1.365 32.685 31.700 -0.632 0.000 0.901 66 K N 3.378 123.250 120.400 -0.879 0.000 2.284 66 K HA 0.170 4.490 4.320 0.001 0.000 0.287 66 K C -0.127 176.180 176.600 -0.488 0.000 1.081 66 K CA -0.653 55.133 56.287 -0.834 0.000 0.910 66 K CB -0.714 30.958 32.500 -1.380 0.000 1.088 66 K HN 0.269 nan 8.250 nan 0.000 0.478 67 V N 2.898 122.624 119.914 -0.314 0.000 2.180 67 V HA 0.505 4.625 4.120 0.001 0.000 0.238 67 V C 0.129 176.131 176.094 -0.154 0.000 1.337 67 V CA -0.098 62.084 62.300 -0.196 0.000 1.338 67 V CB -1.162 30.602 31.823 -0.100 0.000 1.431 67 V HN 0.674 nan 8.190 nan 0.000 0.498 68 A N 3.000 125.715 122.820 -0.176 0.000 2.454 68 A HA 0.794 5.114 4.320 0.001 0.000 0.302 68 A C 0.208 177.725 177.584 -0.111 0.000 1.079 68 A CA -0.660 51.302 52.037 -0.125 0.000 0.731 68 A CB 1.312 20.239 19.000 -0.122 0.000 1.299 68 A HN 0.575 nan 8.150 nan 0.000 0.413 69 T N 2.036 116.542 114.554 -0.079 0.000 2.902 69 T HA 0.243 4.594 4.350 0.001 0.000 0.301 69 T C 0.457 175.113 174.700 -0.074 0.000 1.012 69 T CA 0.544 62.603 62.100 -0.068 0.000 1.151 69 T CB 0.307 69.145 68.868 -0.050 0.000 0.946 69 T HN 0.727 nan 8.240 nan 0.000 0.542 70 Q N 2.438 122.195 119.800 -0.072 0.000 2.361 70 Q HA 0.077 4.418 4.340 0.001 0.000 0.276 70 Q C 0.825 176.791 176.000 -0.057 0.000 1.022 70 Q CA 0.365 56.126 55.803 -0.070 0.000 0.898 70 Q CB 0.459 29.160 28.738 -0.062 0.000 1.246 70 Q HN 0.760 nan 8.270 nan 0.000 0.410 71 T N 0.491 115.010 114.554 -0.059 0.000 3.258 71 T HA 0.399 4.749 4.350 0.001 0.000 0.259 71 T C -0.274 174.403 174.700 -0.038 0.000 0.963 71 T CA -0.369 61.702 62.100 -0.049 0.000 0.919 71 T CB -0.165 68.667 68.868 -0.059 0.000 1.110 71 T HN 0.271 nan 8.240 nan 0.000 0.550 72 V N 0.504 120.397 119.914 -0.035 0.000 2.575 72 V HA 0.724 4.845 4.120 0.001 0.000 0.281 72 V C 1.082 177.162 176.094 -0.022 0.000 1.087 72 V CA -0.164 62.121 62.300 -0.025 0.000 1.193 72 V CB 0.092 31.901 31.823 -0.023 0.000 1.426 72 V HN 0.673 nan 8.190 nan 0.000 0.623 73 G N 0.197 108.984 108.800 -0.021 0.000 3.685 73 G HA2 0.303 4.263 3.960 0.001 0.000 0.215 73 G HA3 0.303 4.263 3.960 0.001 0.000 0.215 73 G C 1.000 175.888 174.900 -0.019 0.000 0.987 73 G CA 0.496 45.584 45.100 -0.019 0.000 0.884 73 G HN 1.572 nan 8.290 nan 0.000 0.406 74 G N -0.469 108.318 108.800 -0.022 0.000 2.162 74 G HA2 -0.061 3.899 3.960 0.001 0.000 0.260 74 G HA3 -0.061 3.899 3.960 0.001 0.000 0.260 74 G C 0.558 175.445 174.900 -0.021 0.000 0.976 74 G CA 1.067 46.155 45.100 -0.021 0.000 0.655 74 G HN 1.516 nan 8.290 nan 0.000 0.533 75 V N 0.264 120.164 119.914 -0.023 0.000 3.503 75 V HA 0.514 4.634 4.120 0.001 0.000 0.294 75 V C 1.329 177.406 176.094 -0.027 0.000 1.102 75 V CA 0.152 62.439 62.300 -0.023 0.000 0.979 75 V CB 1.392 33.202 31.823 -0.022 0.000 1.240 75 V HN 0.469 nan 8.190 nan 0.000 0.444 76 E N 0.374 120.558 120.200 -0.027 0.000 2.336 76 E HA 0.212 4.563 4.350 0.001 0.000 0.214 76 E C -0.198 176.380 176.600 -0.036 0.000 1.144 76 E CA -0.406 55.976 56.400 -0.031 0.000 1.294 76 E CB 0.245 29.929 29.700 -0.027 0.000 1.263 76 E HN 0.366 nan 8.360 nan 0.000 0.439 77 L N 3.654 124.854 121.223 -0.037 0.000 2.456 77 L HA 0.164 4.504 4.340 0.001 0.000 0.277 77 L C -2.273 174.565 176.870 -0.053 0.000 1.124 77 L CA -1.974 52.841 54.840 -0.042 0.000 0.880 77 L CB 0.296 42.331 42.059 -0.040 0.000 1.192 77 L HN 0.048 nan 8.230 nan 0.000 0.463 78 P HA 0.234 nan 4.420 nan 0.000 0.287 78 P C -1.009 176.240 177.300 -0.086 0.000 1.307 78 P CA -0.046 63.012 63.100 -0.071 0.000 0.777 78 P CB 1.630 33.293 31.700 -0.062 0.000 0.883 79 V N 2.672 122.521 119.914 -0.108 0.000 3.264 79 V HA 0.647 4.768 4.120 0.001 0.000 0.294 79 V C -1.402 174.585 176.094 -0.178 0.000 1.429 79 V CA -0.905 61.318 62.300 -0.128 0.000 1.053 79 V CB 2.257 34.022 31.823 -0.097 0.000 1.128 79 V HN 0.657 nan 8.190 nan 0.000 0.452 80 A N 2.728 125.419 122.820 -0.216 0.000 2.331 80 A HA 0.788 5.109 4.320 0.001 0.000 0.283 80 A C 1.077 178.512 177.584 -0.248 0.000 1.142 80 A CA 0.298 52.148 52.037 -0.311 0.000 0.812 80 A CB 1.295 20.060 19.000 -0.391 0.000 1.074 80 A HN 2.008 nan 8.150 nan 0.000 0.497 81 A N 2.772 125.407 122.820 -0.308 0.000 2.067 81 A HA 0.327 4.648 4.320 0.001 0.000 0.217 81 A C 0.583 178.174 177.584 0.013 0.000 1.156 81 A CA 1.009 52.952 52.037 -0.156 0.000 0.683 81 A CB -0.154 18.764 19.000 -0.136 0.000 0.808 81 A HN 1.317 nan 8.150 nan 0.000 0.455 82 W N -2.307 118.945 121.300 -0.081 0.000 3.275 82 W HA 0.705 5.365 4.660 0.001 0.000 0.306 82 W C -1.388 175.062 176.519 -0.115 0.000 1.259 82 W CA -1.167 56.162 57.345 -0.028 0.000 1.194 82 W CB 0.360 29.865 29.460 0.076 0.000 1.375 82 W HN -0.124 nan 8.180 nan 0.000 0.564 83 R N 1.002 121.588 120.500 0.143 0.000 2.807 83 R HA 0.508 4.849 4.340 0.001 0.000 0.276 83 R C -0.593 175.615 176.300 -0.154 0.000 0.979 83 R CA -0.998 54.961 56.100 -0.235 0.000 0.928 83 R CB 2.430 32.329 30.300 -0.669 0.000 1.191 83 R HN 0.401 nan 8.270 nan 0.000 0.471 84 S N 2.213 117.825 115.700 -0.147 0.000 2.567 84 S HA 0.285 4.756 4.470 0.001 0.000 0.262 84 S C -0.910 173.645 174.600 -0.076 0.000 1.237 84 S CA -0.645 57.555 58.200 -0.000 0.000 1.093 84 S CB -0.203 63.050 63.200 0.089 0.000 1.095 84 S HN 0.383 nan 8.310 nan 0.000 0.489 85 Y N 3.220 123.552 120.300 0.052 0.000 2.569 85 Y HA 0.299 4.850 4.550 0.001 0.000 0.332 85 Y C 0.193 176.108 175.900 0.024 0.000 1.120 85 Y CA -0.606 57.519 58.100 0.041 0.000 1.416 85 Y CB 0.321 38.810 38.460 0.049 0.000 1.210 85 Y HN 0.446 nan 8.280 nan 0.000 0.528 86 L N 5.309 126.628 121.223 0.158 0.000 2.318 86 L HA 0.490 4.830 4.340 0.001 0.000 0.277 86 L C -1.099 175.836 176.870 0.108 0.000 1.008 86 L CA -0.440 54.460 54.840 0.100 0.000 0.846 86 L CB 0.481 42.577 42.059 0.063 0.000 1.220 86 L HN 0.605 nan 8.230 nan 0.000 0.423 87 N N 5.636 124.391 118.700 0.092 0.000 2.430 87 N HA 0.787 5.527 4.740 0.001 0.000 0.298 87 N C -1.147 174.391 175.510 0.046 0.000 1.130 87 N CA -0.436 52.662 53.050 0.079 0.000 0.894 87 N CB 1.658 40.187 38.487 0.069 0.000 1.209 87 N HN 0.686 nan 8.380 nan 0.000 0.503 88 M N -0.024 119.601 119.600 0.043 0.000 2.516 88 M HA 0.299 4.780 4.480 0.001 0.000 0.168 88 M C -1.536 174.781 176.300 0.027 0.000 0.973 88 M CA -0.539 54.770 55.300 0.015 0.000 0.887 88 M CB 0.663 33.271 32.600 0.014 0.000 3.022 88 M HN 0.166 nan 8.290 nan 0.000 0.377 89 E N 2.916 123.113 120.200 -0.004 0.000 1.842 89 E HA 0.217 4.567 4.350 0.001 0.000 0.278 89 E C -0.586 176.039 176.600 0.042 0.000 1.171 89 E CA -0.489 55.929 56.400 0.029 0.000 1.127 89 E CB 0.459 30.160 29.700 0.001 0.000 1.100 89 E HN 0.595 nan 8.360 nan 0.000 0.456 90 L N 3.022 124.307 121.223 0.102 0.000 2.515 90 L HA 0.067 4.407 4.340 0.001 0.000 0.281 90 L C 0.035 177.034 176.870 0.214 0.000 1.131 90 L CA 0.412 55.324 54.840 0.120 0.000 0.905 90 L CB 0.026 42.129 42.059 0.074 0.000 1.246 90 L HN 0.212 nan 8.230 nan 0.000 0.463 91 T N 5.418 120.073 114.554 0.168 0.000 2.667 91 T HA 0.482 4.832 4.350 0.001 0.000 0.305 91 T C 0.004 174.818 174.700 0.190 0.000 1.022 91 T CA 0.118 62.320 62.100 0.170 0.000 0.995 91 T CB 0.766 69.728 68.868 0.155 0.000 1.026 91 T HN 0.666 nan 8.240 nan 0.000 0.527 92 I N 0.483 121.152 120.570 0.165 0.000 2.608 92 I HA 0.318 4.488 4.170 0.001 0.000 0.303 92 I C -2.761 173.442 176.117 0.143 0.000 1.865 92 I CA -1.945 59.457 61.300 0.171 0.000 0.936 92 I CB 2.282 40.446 38.000 0.274 0.000 1.476 92 I HN 0.447 nan 8.210 nan 0.000 0.610 93 P HA 0.365 nan 4.420 nan 0.000 0.279 93 P C -0.169 177.203 177.300 0.121 0.000 1.276 93 P CA -0.061 63.120 63.100 0.137 0.000 0.801 93 P CB 2.254 34.042 31.700 0.148 0.000 1.127 94 I N -1.643 118.999 120.570 0.121 0.000 4.317 94 I HA 0.162 4.333 4.170 0.001 0.000 0.289 94 I C 1.304 177.482 176.117 0.103 0.000 1.164 94 I CA -0.058 61.305 61.300 0.105 0.000 1.312 94 I CB 0.273 38.330 38.000 0.095 0.000 1.569 94 I HN -0.000 nan 8.210 nan 0.000 0.450 95 F N 3.075 123.036 119.950 0.017 0.000 2.725 95 F HA 0.478 5.006 4.527 0.001 0.000 0.303 95 F C 0.696 176.501 175.800 0.007 0.000 1.167 95 F CA -0.103 57.901 58.000 0.006 0.000 1.403 95 F CB -0.271 38.726 39.000 -0.005 0.000 1.077 95 F HN 0.034 nan 8.300 nan 0.000 0.537 96 A N -0.138 122.674 122.820 -0.014 0.000 2.269 96 A HA 0.552 4.872 4.320 0.001 0.000 0.319 96 A C 0.392 177.915 177.584 -0.101 0.000 1.110 96 A CA -0.450 51.569 52.037 -0.031 0.000 0.847 96 A CB 0.210 19.238 19.000 0.047 0.000 1.161 96 A HN 0.165 nan 8.150 nan 0.000 0.497 97 T N 1.667 116.172 114.554 -0.083 0.000 2.903 97 T HA 0.024 4.375 4.350 0.001 0.000 0.314 97 T C 1.385 176.060 174.700 -0.043 0.000 1.078 97 T CA -0.077 61.974 62.100 -0.082 0.000 1.114 97 T CB 0.184 69.018 68.868 -0.056 0.000 0.987 97 T HN 0.644 nan 8.240 nan 0.000 0.548 98 N N 1.665 120.338 118.700 -0.045 0.000 2.184 98 N HA -0.142 4.599 4.740 0.001 0.000 0.190 98 N C 1.925 177.430 175.510 -0.007 0.000 1.011 98 N CA 1.506 54.542 53.050 -0.024 0.000 0.867 98 N CB -0.468 38.003 38.487 -0.027 0.000 0.993 98 N HN 0.707 nan 8.380 nan 0.000 0.433 99 S N -0.400 115.297 115.700 -0.004 0.000 2.607 99 S HA -0.033 4.438 4.470 0.001 0.000 0.224 99 S C 1.382 175.997 174.600 0.026 0.000 0.969 99 S CA 0.343 58.548 58.200 0.009 0.000 0.927 99 S CB 0.204 63.410 63.200 0.009 0.000 0.772 99 S HN 0.236 nan 8.310 nan 0.000 0.533 100 D N 1.146 121.563 120.400 0.029 0.000 2.137 100 D HA -0.046 4.594 4.640 0.001 0.000 0.202 100 D C 1.486 177.818 176.300 0.054 0.000 0.970 100 D CA 0.918 54.949 54.000 0.052 0.000 0.837 100 D CB -0.123 40.712 40.800 0.058 0.000 0.981 100 D HN 0.448 nan 8.370 nan 0.000 0.475 101 C N 1.020 120.343 119.300 0.038 0.000 2.446 101 C HA 0.024 4.484 4.460 0.001 0.000 0.279 101 C C 2.496 177.492 174.990 0.011 0.000 1.366 101 C CA 0.163 59.198 59.018 0.028 0.000 1.763 101 C CB -0.750 27.004 27.740 0.023 0.000 1.929 101 C HN 0.417 nan 8.230 nan 0.000 0.509 102 E N 0.377 120.584 120.200 0.011 0.000 2.110 102 E HA -0.219 4.131 4.350 0.001 0.000 0.193 102 E C 1.948 178.557 176.600 0.016 0.000 0.988 102 E CA 0.941 57.343 56.400 0.003 0.000 0.804 102 E CB -0.189 29.514 29.700 0.005 0.000 0.745 102 E HN 0.495 nan 8.360 nan 0.000 0.458 103 L N 0.630 121.877 121.223 0.041 0.000 2.083 103 L HA -0.148 4.192 4.340 0.001 0.000 0.209 103 L C 2.036 178.956 176.870 0.083 0.000 1.083 103 L CA 1.332 56.215 54.840 0.072 0.000 0.752 103 L CB -0.009 42.114 42.059 0.108 0.000 0.899 103 L HN 0.130 nan 8.230 nan 0.000 0.433 104 I N -2.549 118.058 120.570 0.062 0.000 2.852 104 I HA -0.133 4.038 4.170 0.001 0.000 0.264 104 I C 2.090 178.206 176.117 -0.002 0.000 1.179 104 I CA 0.163 61.492 61.300 0.049 0.000 1.480 104 I CB -0.085 37.936 38.000 0.035 0.000 1.111 104 I HN -0.021 nan 8.210 nan 0.000 0.441 105 V N 1.384 121.284 119.914 -0.024 0.000 2.323 105 V HA -0.228 3.892 4.120 0.001 0.000 0.244 105 V C 2.321 178.386 176.094 -0.047 0.000 1.041 105 V CA 1.780 64.044 62.300 -0.060 0.000 1.025 105 V CB -0.577 31.206 31.823 -0.066 0.000 0.656 105 V HN 0.379 nan 8.190 nan 0.000 0.451 106 K N 0.657 121.044 120.400 -0.021 0.000 2.283 106 K HA -0.003 4.318 4.320 0.001 0.000 0.202 106 K C 1.973 178.569 176.600 -0.006 0.000 1.048 106 K CA 1.193 57.472 56.287 -0.015 0.000 0.948 106 K CB -0.305 32.197 32.500 0.002 0.000 0.742 106 K HN 0.454 nan 8.250 nan 0.000 0.458 107 A N 0.424 123.253 122.820 0.015 0.000 2.239 107 A HA 0.012 4.333 4.320 0.001 0.000 0.209 107 A C 1.733 179.307 177.584 -0.018 0.000 1.171 107 A CA 0.912 52.976 52.037 0.045 0.000 0.768 107 A CB -0.276 18.788 19.000 0.107 0.000 0.790 107 A HN 0.198 nan 8.150 nan 0.000 0.478 108 M N -1.924 117.641 119.600 -0.059 0.000 2.564 108 M HA 0.006 4.487 4.480 0.001 0.000 0.254 108 M C 2.183 178.412 176.300 -0.118 0.000 1.299 108 M CA 0.834 56.075 55.300 -0.098 0.000 1.143 108 M CB 0.196 32.737 32.600 -0.097 0.000 1.427 108 M HN 0.634 nan 8.290 nan 0.000 0.538 109 Q N 0.230 119.973 119.800 -0.095 0.000 2.269 109 Q HA 0.085 4.426 4.340 0.001 0.000 0.201 109 Q C 1.702 177.647 176.000 -0.091 0.000 0.946 109 Q CA 1.495 57.245 55.803 -0.088 0.000 0.877 109 Q CB -0.375 28.321 28.738 -0.069 0.000 0.963 109 Q HN 0.402 nan 8.270 nan 0.000 0.472 110 G N 1.233 109.981 108.800 -0.086 0.000 2.511 110 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 110 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 110 G C 1.308 176.083 174.900 -0.209 0.000 1.133 110 G CA 0.343 45.402 45.100 -0.068 0.000 0.792 110 G HN 0.315 nan 8.290 nan 0.000 0.539 111 L N -0.373 120.616 121.223 -0.390 0.000 2.275 111 L HA 0.345 4.686 4.340 0.001 0.000 0.215 111 L C 0.516 177.104 176.870 -0.470 0.000 1.119 111 L CA 1.084 55.411 54.840 -0.855 0.000 0.790 111 L CB 0.110 41.800 42.059 -0.615 0.000 0.919 111 L HN 0.055 nan 8.230 nan 0.000 0.443 112 L N 0.591 121.677 121.223 -0.229 0.000 2.514 112 L HA 0.367 4.707 4.340 0.001 0.000 0.257 112 L C -0.456 176.375 176.870 -0.065 0.000 1.101 112 L CA -0.127 54.645 54.840 -0.113 0.000 0.911 112 L CB 0.928 42.935 42.059 -0.086 0.000 1.162 112 L HN -0.076 nan 8.230 nan 0.000 0.477 113 K N 0.532 120.909 120.400 -0.038 0.000 2.340 113 K HA 0.352 4.673 4.320 0.001 0.000 0.244 113 K C -0.824 175.777 176.600 0.002 0.000 0.973 113 K CA -0.864 55.414 56.287 -0.015 0.000 0.828 113 K CB 2.084 34.581 32.500 -0.005 0.000 1.226 113 K HN 0.227 nan 8.250 nan 0.000 0.437 114 D N 1.153 121.556 120.400 0.004 0.000 2.426 114 D HA 0.140 4.781 4.640 0.001 0.000 0.261 114 D C 0.462 176.772 176.300 0.016 0.000 1.245 114 D CA 1.989 55.995 54.000 0.009 0.000 0.917 114 D CB 0.002 40.806 40.800 0.006 0.000 1.123 114 D HN 0.742 nan 8.370 nan 0.000 0.508 115 G N 2.770 111.583 108.800 0.021 0.000 2.171 115 G HA2 -0.278 3.683 3.960 0.001 0.000 0.238 115 G HA3 -0.278 3.683 3.960 0.001 0.000 0.238 115 G C 0.169 175.089 174.900 0.033 0.000 1.039 115 G CA -0.025 45.090 45.100 0.025 0.000 0.759 115 G HN 0.610 nan 8.290 nan 0.000 0.501 116 N N -0.343 118.381 118.700 0.041 0.000 2.989 116 N HA 0.690 5.430 4.740 0.001 0.000 0.338 116 N C -0.867 174.689 175.510 0.078 0.000 1.369 116 N CA -0.915 52.172 53.050 0.062 0.000 0.794 116 N CB 1.518 40.044 38.487 0.066 0.000 1.359 116 N HN 0.062 nan 8.380 nan 0.000 0.609 117 P HA -0.064 nan 4.420 nan 0.000 0.204 117 P C 1.126 178.497 177.300 0.118 0.000 1.012 117 P CA 1.056 64.237 63.100 0.135 0.000 0.835 117 P CB 0.131 31.973 31.700 0.237 0.000 0.603 118 I N 0.911 121.572 120.570 0.151 0.000 2.182 118 I HA -0.218 3.952 4.170 0.001 0.000 0.248 118 I C -0.134 176.033 176.117 0.083 0.000 1.073 118 I CA 2.406 63.776 61.300 0.117 0.000 1.335 118 I CB -2.040 36.025 38.000 0.107 0.000 1.031 118 I HN 0.231 nan 8.210 nan 0.000 0.420 119 P HA -0.117 nan 4.420 nan 0.000 0.216 119 P C 1.397 178.729 177.300 0.054 0.000 1.150 119 P CA 1.536 64.661 63.100 0.041 0.000 0.837 119 P CB 0.015 31.727 31.700 0.020 0.000 0.786 120 S N -1.185 114.551 115.700 0.059 0.000 2.575 120 S HA 0.291 4.762 4.470 0.001 0.000 0.215 120 S C 1.847 176.492 174.600 0.075 0.000 0.966 120 S CA 0.425 58.661 58.200 0.059 0.000 0.911 120 S CB -0.187 63.043 63.200 0.050 0.000 0.780 120 S HN 0.165 nan 8.310 nan 0.000 0.514 121 A N 2.020 124.895 122.820 0.091 0.000 1.864 121 A HA 0.269 4.589 4.320 0.001 0.000 0.213 121 A C 1.701 179.385 177.584 0.166 0.000 1.266 121 A CA 0.474 52.579 52.037 0.114 0.000 0.612 121 A CB -0.637 18.426 19.000 0.106 0.000 0.940 121 A HN 0.416 nan 8.150 nan 0.000 0.463 122 I N 0.549 121.229 120.570 0.183 0.000 2.916 122 I HA -0.178 3.993 4.170 0.001 0.000 0.267 122 I C 2.562 178.764 176.117 0.141 0.000 1.263 122 I CA 0.704 62.139 61.300 0.225 0.000 1.471 122 I CB -0.263 37.849 38.000 0.186 0.000 1.089 122 I HN 0.374 nan 8.210 nan 0.000 0.468 123 A N 0.937 123.822 122.820 0.108 0.000 1.930 123 A HA 0.062 4.383 4.320 0.001 0.000 0.215 123 A C 2.498 180.127 177.584 0.075 0.000 1.176 123 A CA 1.357 53.441 52.037 0.079 0.000 0.632 123 A CB -0.414 18.624 19.000 0.063 0.000 0.819 123 A HN 0.392 nan 8.150 nan 0.000 0.445 124 A N -1.096 121.776 122.820 0.086 0.000 2.167 124 A HA 0.133 4.453 4.320 0.001 0.000 0.214 124 A C 1.159 178.780 177.584 0.062 0.000 1.151 124 A CA 1.323 53.403 52.037 0.072 0.000 0.735 124 A CB -0.538 18.508 19.000 0.076 0.000 0.802 124 A HN 0.853 nan 8.150 nan 0.000 0.467 125 N N -2.171 116.580 118.700 0.084 0.000 2.936 125 N HA -0.276 4.465 4.740 0.001 0.000 0.236 125 N C 0.828 176.279 175.510 -0.098 0.000 0.930 125 N CA 2.918 55.971 53.050 0.005 0.000 0.966 125 N CB -1.364 37.085 38.487 -0.062 0.000 1.090 125 N HN 0.746 nan 8.380 nan 0.000 0.592 126 S N -4.515 111.240 115.700 0.092 0.000 3.718 126 S HA 0.325 4.796 4.470 0.001 0.000 0.238 126 S C 1.681 176.448 174.600 0.277 0.000 1.136 126 S CA 0.267 58.548 58.200 0.136 0.000 0.950 126 S CB -0.526 62.675 63.200 0.001 0.000 1.096 126 S HN 0.401 nan 8.310 nan 0.000 0.467 127 G N 1.179 110.076 108.800 0.162 0.000 2.848 127 G HA2 0.401 4.362 3.960 0.001 0.000 0.208 127 G HA3 0.401 4.362 3.960 0.001 0.000 0.208 127 G C 0.955 175.927 174.900 0.119 0.000 1.152 127 G CA 0.812 45.985 45.100 0.121 0.000 0.789 127 G HN 0.599 nan 8.290 nan 0.000 0.531 128 I N -2.041 118.637 120.570 0.180 0.000 5.010 128 I HA 0.152 4.322 4.170 0.001 0.000 0.329 128 I C 1.239 177.400 176.117 0.074 0.000 1.229 128 I CA -0.693 60.674 61.300 0.111 0.000 1.399 128 I CB -0.177 37.883 38.000 0.100 0.000 1.459 128 I HN 0.202 nan 8.210 nan 0.000 0.500 129 Y N 2.932 123.269 120.300 0.062 0.000 2.162 129 Y HA 0.129 4.679 4.550 0.001 0.000 0.366 129 Y C 1.310 177.206 175.900 -0.006 0.000 1.225 129 Y CA -0.130 58.034 58.100 0.107 0.000 1.564 129 Y CB -0.560 38.006 38.460 0.177 0.000 1.320 129 Y HN 0.295 nan 8.280 nan 0.000 0.770 130 A N 0.501 123.224 122.820 -0.162 0.000 5.581 130 A HA -0.321 3.999 4.320 0.001 0.000 0.286 130 A C -0.157 177.119 177.584 -0.513 0.000 2.048 130 A CA 1.307 52.689 52.037 -1.092 0.000 0.715 130 A CB -1.884 16.453 19.000 -1.105 0.000 1.192 130 A HN 1.441 nan 8.150 nan 0.000 0.364 131 N N -1.086 117.281 118.700 -0.555 0.000 2.431 131 N HA 0.634 5.375 4.740 0.001 0.000 0.275 131 N C -1.752 173.359 175.510 -0.665 0.000 1.091 131 N CA -0.061 52.733 53.050 -0.426 0.000 0.922 131 N CB 1.232 39.535 38.487 -0.307 0.000 1.666 131 N HN 1.047 nan 8.380 nan 0.000 0.484 132 F N 0.609 120.549 119.950 -0.016 0.000 2.608 132 F HA 0.023 4.550 4.527 0.001 0.000 0.284 132 F C -0.322 175.390 175.800 -0.147 0.000 0.885 132 F CA -0.660 57.306 58.000 -0.057 0.000 1.047 132 F CB 0.634 39.554 39.000 -0.133 0.000 1.353 132 F HN 0.562 nan 8.300 nan 0.000 0.677 133 T N -0.101 114.434 114.554 -0.032 0.000 2.645 133 T HA 0.677 5.027 4.350 0.001 0.000 0.300 133 T C -1.386 172.873 174.700 -0.736 0.000 1.210 133 T CA -0.874 61.116 62.100 -0.183 0.000 1.034 133 T CB 2.804 71.743 68.868 0.117 0.000 1.537 133 T HN 0.675 nan 8.240 nan 0.000 0.492 134 Q N -0.200 119.214 119.800 -0.643 0.000 2.421 134 Q HA 0.710 5.050 4.340 0.001 0.000 0.280 134 Q C -2.045 173.526 176.000 -0.715 0.000 1.085 134 Q CA -1.172 54.001 55.803 -1.048 0.000 0.807 134 Q CB 2.178 30.527 28.738 -0.648 0.000 1.405 134 Q HN 0.823 nan 8.270 nan 0.000 0.419 135 F N -1.697 118.260 119.950 0.013 0.000 2.714 135 F HA 0.282 4.809 4.527 0.001 0.000 0.313 135 F C -1.243 174.604 175.800 0.078 0.000 1.104 135 F CA -1.342 56.688 58.000 0.050 0.000 1.005 135 F CB 0.290 39.337 39.000 0.077 0.000 1.268 135 F HN 0.113 nan 8.300 nan 0.000 0.449 136 V N 4.202 124.227 119.914 0.185 0.000 2.416 136 V HA -0.090 4.031 4.120 0.001 0.000 0.267 136 V C 1.386 177.595 176.094 0.192 0.000 1.007 136 V CA 0.114 62.477 62.300 0.104 0.000 1.102 136 V CB 0.111 31.963 31.823 0.049 0.000 1.035 136 V HN 0.855 nan 8.190 nan 0.000 0.473 137 L N 6.513 127.861 121.223 0.209 0.000 1.997 137 L HA -0.125 4.216 4.340 0.001 0.000 0.216 137 L C 1.163 178.079 176.870 0.076 0.000 1.074 137 L CA 1.994 56.973 54.840 0.232 0.000 0.763 137 L CB 0.024 42.159 42.059 0.126 0.000 0.890 137 L HN 0.472 nan 8.230 nan 0.000 0.434 138 V N 0.604 120.490 119.914 -0.046 0.000 2.334 138 V HA 0.126 4.247 4.120 0.001 0.000 0.267 138 V C -0.441 175.648 176.094 -0.008 0.000 1.040 138 V CA -0.598 61.689 62.300 -0.020 0.000 0.866 138 V CB 0.793 32.589 31.823 -0.044 0.000 1.019 138 V HN 0.228 nan 8.190 nan 0.000 0.468 139 D N 4.356 124.763 120.400 0.013 0.000 2.517 139 D HA 0.146 4.787 4.640 0.001 0.000 0.220 139 D C 1.203 177.507 176.300 0.007 0.000 1.158 139 D CA 0.054 54.062 54.000 0.012 0.000 0.992 139 D CB 0.294 41.104 40.800 0.016 0.000 1.058 139 D HN 0.371 nan 8.370 nan 0.000 0.516 140 N N 2.245 120.948 118.700 0.005 0.000 2.135 140 N HA 0.032 4.772 4.740 0.001 0.000 0.186 140 N C 0.843 176.357 175.510 0.007 0.000 1.027 140 N CA 1.308 54.363 53.050 0.008 0.000 0.849 140 N CB 0.144 38.636 38.487 0.009 0.000 1.002 140 N HN 0.547 nan 8.380 nan 0.000 0.425 141 G N -1.606 107.197 108.800 0.006 0.000 2.867 141 G HA2 0.249 4.209 3.960 0.001 0.000 0.182 141 G HA3 0.249 4.209 3.960 0.001 0.000 0.182 141 G C 0.584 175.488 174.900 0.006 0.000 1.029 141 G CA 0.136 45.239 45.100 0.006 0.000 1.093 141 G HN 0.617 nan 8.290 nan 0.000 0.585 142 G N -1.223 107.580 108.800 0.005 0.000 2.241 142 G HA2 0.169 4.130 3.960 0.001 0.000 0.244 142 G HA3 0.169 4.130 3.960 0.001 0.000 0.244 142 G C 0.669 175.573 174.900 0.005 0.000 0.998 142 G CA 1.471 46.574 45.100 0.005 0.000 0.621 142 G HN 2.461 nan 8.290 nan 0.000 0.519 143 T N -1.755 112.803 114.554 0.006 0.000 3.295 143 T HA 0.634 4.985 4.350 0.001 0.000 0.331 143 T C 0.816 175.522 174.700 0.010 0.000 1.142 143 T CA 1.565 63.669 62.100 0.008 0.000 1.078 143 T CB 0.625 69.498 68.868 0.009 0.000 1.150 143 T HN 2.165 nan 8.240 nan 0.000 0.465 144 G N 3.830 112.636 108.800 0.010 0.000 2.176 144 G HA2 -0.159 3.801 3.960 0.001 0.000 0.232 144 G HA3 -0.159 3.801 3.960 0.001 0.000 0.232 144 G C -0.257 174.644 174.900 0.001 0.000 0.986 144 G CA 0.105 45.213 45.100 0.014 0.000 0.643 144 G HN 0.832 nan 8.290 nan 0.000 0.522 145 D N -0.355 120.039 120.400 -0.009 0.000 2.378 145 D HA 0.409 5.050 4.640 0.001 0.000 0.238 145 D C 0.531 176.797 176.300 -0.056 0.000 1.180 145 D CA 0.381 54.364 54.000 -0.029 0.000 0.895 145 D CB 1.297 42.086 40.800 -0.018 0.000 1.192 145 D HN 0.197 nan 8.370 nan 0.000 0.438 146 V N 2.005 121.850 119.914 -0.115 0.000 2.313 146 V HA 0.235 4.355 4.120 0.001 0.000 0.278 146 V C 0.210 176.233 176.094 -0.117 0.000 1.017 146 V CA -0.639 61.555 62.300 -0.178 0.000 0.823 146 V CB 1.162 32.685 31.823 -0.499 0.000 1.010 146 V HN 0.533 nan 8.190 nan 0.000 0.443 147 T N 3.934 118.454 114.554 -0.057 0.000 2.910 147 T HA 0.510 4.861 4.350 0.001 0.000 0.293 147 T C -0.275 174.421 174.700 -0.007 0.000 1.015 147 T CA -0.215 61.867 62.100 -0.030 0.000 1.094 147 T CB 1.747 70.605 68.868 -0.017 0.000 0.968 147 T HN 0.575 nan 8.240 nan 0.000 0.521 148 V N 1.694 121.609 119.914 0.002 0.000 2.674 148 V HA 0.650 4.771 4.120 0.001 0.000 0.279 148 V C -0.339 175.758 176.094 0.005 0.000 1.051 148 V CA -0.510 61.830 62.300 0.067 0.000 0.912 148 V CB 0.559 32.507 31.823 0.209 0.000 1.044 148 V HN 1.168 nan 8.190 nan 0.000 0.464 149 A N 8.614 131.433 122.820 -0.003 0.000 2.336 149 A HA 1.110 5.431 4.320 0.001 0.000 0.291 149 A C -2.531 175.024 177.584 -0.048 0.000 1.266 149 A CA -0.974 51.025 52.037 -0.063 0.000 0.891 149 A CB 0.893 19.867 19.000 -0.044 0.000 1.366 149 A HN 0.749 nan 8.150 nan 0.000 0.507 150 P HA 0.596 nan 4.420 nan 0.000 0.297 150 P C -0.464 176.815 177.300 -0.034 0.000 1.272 150 P CA 0.243 63.301 63.100 -0.070 0.000 1.052 150 P CB 2.376 33.975 31.700 -0.169 0.000 1.498 151 S N -0.936 114.749 115.700 -0.027 0.000 5.328 151 S HA 0.126 4.597 4.470 0.001 0.000 0.141 151 S C 0.375 174.983 174.600 0.014 0.000 1.049 151 S CA -0.036 58.161 58.200 -0.005 0.000 1.374 151 S CB -0.999 62.203 63.200 0.002 0.000 2.027 151 S HN 0.506 nan 8.310 nan 0.000 0.659 152 N N 0.682 119.383 118.700 0.002 0.000 2.381 152 N HA 0.363 5.103 4.740 0.001 0.000 0.241 152 N C -1.085 174.457 175.510 0.053 0.000 1.279 152 N CA 0.053 53.117 53.050 0.023 0.000 0.896 152 N CB 0.144 38.628 38.487 -0.005 0.000 1.118 152 N HN 0.481 nan 8.380 nan 0.000 0.438 153 F N 1.102 121.007 119.950 -0.075 0.000 2.599 153 F HA 0.425 4.952 4.527 0.001 0.000 0.367 153 F C -0.671 175.104 175.800 -0.042 0.000 1.517 153 F CA -0.622 57.333 58.000 -0.075 0.000 1.090 153 F CB 0.324 39.283 39.000 -0.068 0.000 1.758 153 F HN 0.551 nan 8.300 nan 0.000 0.550 154 A N 1.535 124.420 122.820 0.109 0.000 2.302 154 A HA 0.409 4.729 4.320 0.001 0.000 0.295 154 A C 0.859 178.483 177.584 0.068 0.000 1.235 154 A CA -0.113 51.977 52.037 0.089 0.000 0.876 154 A CB 0.061 19.087 19.000 0.043 0.000 1.133 154 A HN 0.643 nan 8.150 nan 0.000 0.533 155 N N 1.213 119.975 118.700 0.103 0.000 2.753 155 N HA -0.223 4.518 4.740 0.001 0.000 0.251 155 N C 0.934 176.490 175.510 0.075 0.000 1.097 155 N CA 2.443 55.542 53.050 0.082 0.000 0.786 155 N CB -1.261 37.256 38.487 0.050 0.000 1.137 155 N HN 2.054 nan 8.380 nan 0.000 0.566 156 G N -1.909 106.938 108.800 0.078 0.000 2.143 156 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 156 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 156 G C -0.110 174.720 174.900 -0.117 0.000 0.991 156 G CA 0.369 45.435 45.100 -0.056 0.000 0.689 156 G HN 0.550 nan 8.290 nan 0.000 0.522 157 V N 0.951 120.813 119.914 -0.086 0.000 2.284 157 V HA 0.746 4.867 4.120 0.001 0.000 0.274 157 V C 0.754 176.777 176.094 -0.117 0.000 1.023 157 V CA -0.408 61.911 62.300 0.031 0.000 0.808 157 V CB 0.874 32.732 31.823 0.058 0.000 1.035 157 V HN 0.977 nan 8.190 nan 0.000 0.445 158 A N 4.513 127.089 122.820 -0.406 0.000 2.287 158 A HA 0.802 5.123 4.320 0.001 0.000 0.273 158 A C 0.042 177.338 177.584 -0.481 0.000 1.091 158 A CA -0.372 51.124 52.037 -0.901 0.000 0.817 158 A CB 0.564 18.410 19.000 -1.922 0.000 1.069 158 A HN 0.810 nan 8.150 nan 0.000 0.492 159 E N 1.408 121.457 120.200 -0.252 0.000 2.294 159 E HA 0.247 4.598 4.350 0.001 0.000 0.272 159 E C -1.622 175.038 176.600 0.100 0.000 0.896 159 E CA -0.292 56.106 56.400 -0.002 0.000 0.802 159 E CB 1.368 31.062 29.700 -0.010 0.000 1.267 159 E HN 0.722 nan 8.360 nan 0.000 0.406 160 W N 4.650 125.897 121.300 -0.088 0.000 2.471 160 W HA 0.654 5.314 4.660 0.001 0.000 0.318 160 W C -1.201 175.307 176.519 -0.018 0.000 1.034 160 W CA -1.142 56.160 57.345 -0.072 0.000 1.224 160 W CB -0.058 29.346 29.460 -0.093 0.000 1.335 160 W HN 0.312 nan 8.180 nan 0.000 0.452 161 I N 4.115 124.763 120.570 0.128 0.000 2.441 161 I HA 0.185 4.355 4.170 0.001 0.000 0.295 161 I C 1.114 177.301 176.117 0.118 0.000 0.994 161 I CA -0.617 60.715 61.300 0.054 0.000 1.144 161 I CB 2.103 40.109 38.000 0.010 0.000 1.314 161 I HN 0.461 nan 8.210 nan 0.000 0.445 162 S N 2.974 118.758 115.700 0.140 0.000 2.632 162 S HA -0.021 4.450 4.470 0.001 0.000 0.254 162 S C 0.980 175.640 174.600 0.101 0.000 1.291 162 S CA -0.554 57.733 58.200 0.145 0.000 0.974 162 S CB 0.489 63.796 63.200 0.178 0.000 1.016 162 S HN 0.654 nan 8.310 nan 0.000 0.579 163 S N 1.538 117.286 115.700 0.081 0.000 3.418 163 S HA 0.042 4.512 4.470 0.001 0.000 0.237 163 S C 0.112 174.750 174.600 0.063 0.000 1.104 163 S CA -0.098 58.137 58.200 0.058 0.000 1.206 163 S CB -1.939 61.285 63.200 0.040 0.000 1.218 163 S HN 0.596 nan 8.310 nan 0.000 0.460 164 N N -0.447 118.292 118.700 0.065 0.000 3.528 164 N HA 0.263 5.004 4.740 0.001 0.000 0.295 164 N C -0.699 174.834 175.510 0.037 0.000 1.444 164 N CA -0.553 52.530 53.050 0.056 0.000 0.717 164 N CB 0.432 38.961 38.487 0.069 0.000 3.262 164 N HN 0.238 nan 8.380 nan 0.000 0.480 165 S N -0.222 115.494 115.700 0.027 0.000 2.730 165 S HA 0.278 4.749 4.470 0.001 0.000 0.284 165 S C 0.745 175.345 174.600 0.001 0.000 1.153 165 S CA -0.434 57.775 58.200 0.015 0.000 0.995 165 S CB 1.007 64.216 63.200 0.015 0.000 1.058 165 S HN 0.392 nan 8.310 nan 0.000 0.552 166 R N 0.736 121.234 120.500 -0.004 0.000 2.328 166 R HA 0.152 4.493 4.340 0.001 0.000 0.200 166 R C -0.027 176.251 176.300 -0.036 0.000 0.983 166 R CA 0.439 56.531 56.100 -0.015 0.000 1.062 166 R CB -0.527 29.767 30.300 -0.009 0.000 0.956 166 R HN 0.520 nan 8.270 nan 0.000 0.479 167 S N -0.517 115.159 115.700 -0.041 0.000 2.960 167 S HA 0.026 4.496 4.470 0.001 0.000 0.256 167 S C 0.238 174.780 174.600 -0.096 0.000 1.017 167 S CA -0.478 57.682 58.200 -0.067 0.000 1.144 167 S CB 0.959 64.139 63.200 -0.033 0.000 1.109 167 S HN 0.495 nan 8.310 nan 0.000 0.638 168 Q N 0.139 119.887 119.800 -0.087 0.000 1.989 168 Q HA 0.675 5.015 4.340 0.001 0.000 0.215 168 Q C -0.255 175.682 176.000 -0.104 0.000 0.809 168 Q CA -0.259 55.483 55.803 -0.103 0.000 1.024 168 Q CB 0.582 29.321 28.738 0.002 0.000 1.236 168 Q HN 0.231 nan 8.270 nan 0.000 0.429 169 A N 0.266 123.024 122.820 -0.103 0.000 2.435 169 A HA 0.678 4.999 4.320 0.001 0.000 0.296 169 A C -1.371 176.165 177.584 -0.080 0.000 1.147 169 A CA -0.781 51.246 52.037 -0.016 0.000 0.775 169 A CB 0.632 19.683 19.000 0.085 0.000 1.340 169 A HN 0.296 nan 8.150 nan 0.000 0.427 170 Y N 1.438 121.685 120.300 -0.088 0.000 2.733 170 Y HA 0.153 4.704 4.550 0.001 0.000 0.359 170 Y C 0.986 176.743 175.900 -0.237 0.000 1.242 170 Y CA 0.831 58.852 58.100 -0.131 0.000 1.715 170 Y CB -0.267 38.151 38.460 -0.070 0.000 1.365 170 Y HN 0.583 nan 8.280 nan 0.000 0.488 171 K N 1.905 122.191 120.400 -0.191 0.000 2.118 171 K HA 0.728 5.049 4.320 0.001 0.000 0.264 171 K C -1.257 175.055 176.600 -0.480 0.000 1.000 171 K CA -0.520 55.585 56.287 -0.303 0.000 0.929 171 K CB 0.889 33.275 32.500 -0.190 0.000 1.021 171 K HN 0.359 nan 8.250 nan 0.000 0.463 172 V N 1.875 121.349 119.914 -0.734 0.000 2.969 172 V HA 0.310 4.430 4.120 0.001 0.000 0.304 172 V C -0.498 175.465 176.094 -0.218 0.000 1.192 172 V CA -0.830 61.090 62.300 -0.633 0.000 0.962 172 V CB 1.944 33.094 31.823 -1.122 0.000 1.045 172 V HN 1.106 nan 8.190 nan 0.000 0.428 173 T N -0.434 114.187 114.554 0.112 0.000 2.773 173 T HA 0.919 5.269 4.350 0.001 0.000 0.278 173 T C -0.532 174.336 174.700 0.281 0.000 1.011 173 T CA -0.408 61.924 62.100 0.386 0.000 1.014 173 T CB 2.072 71.073 68.868 0.222 0.000 1.293 173 T HN 1.542 nan 8.240 nan 0.000 0.554 174 C N 0.152 119.568 119.300 0.194 0.000 2.986 174 C HA 0.730 5.191 4.460 0.001 0.000 0.326 174 C C -1.890 172.981 174.990 -0.200 0.000 1.335 174 C CA 0.377 59.237 59.018 -0.264 0.000 1.223 174 C CB 0.475 27.739 27.740 -0.793 0.000 1.354 174 C HN 2.110 nan 8.230 nan 0.000 0.447 175 S N 0.847 116.398 115.700 -0.248 0.000 2.680 175 S HA 0.620 5.090 4.470 0.001 0.000 0.284 175 S C -1.793 172.710 174.600 -0.162 0.000 1.055 175 S CA -0.492 57.621 58.200 -0.146 0.000 0.849 175 S CB 0.505 63.695 63.200 -0.017 0.000 1.068 175 S HN 1.691 nan 8.310 nan 0.000 0.453 176 V N 1.978 121.797 119.914 -0.159 0.000 2.876 176 V HA 0.978 5.098 4.120 0.001 0.000 0.312 176 V C -0.334 175.731 176.094 -0.049 0.000 1.085 176 V CA -0.658 61.557 62.300 -0.141 0.000 0.945 176 V CB 1.963 33.619 31.823 -0.278 0.000 1.017 176 V HN 1.269 nan 8.190 nan 0.000 0.428 177 R N 2.412 122.911 120.500 -0.002 0.000 2.739 177 R HA 0.378 4.718 4.340 0.001 0.000 0.266 177 R C -1.258 175.058 176.300 0.027 0.000 1.044 177 R CA -0.858 55.250 56.100 0.013 0.000 0.885 177 R CB 1.589 31.895 30.300 0.010 0.000 1.260 177 R HN 0.601 nan 8.270 nan 0.000 0.477 178 Q N 2.086 121.897 119.800 0.019 0.000 2.431 178 Q HA 0.071 4.411 4.340 0.001 0.000 0.234 178 Q C 0.390 176.394 176.000 0.008 0.000 1.203 178 Q CA 0.312 56.120 55.803 0.009 0.000 0.902 178 Q CB 0.735 29.471 28.738 -0.003 0.000 1.455 178 Q HN 0.806 nan 8.270 nan 0.000 0.515 179 S N 1.723 117.430 115.700 0.012 0.000 2.382 179 S HA -0.098 4.373 4.470 0.001 0.000 0.228 179 S C 0.887 175.490 174.600 0.004 0.000 1.027 179 S CA 0.980 59.186 58.200 0.009 0.000 0.991 179 S CB -0.025 63.180 63.200 0.010 0.000 0.823 179 S HN 0.637 nan 8.310 nan 0.000 0.469 180 S N -0.409 115.291 115.700 0.000 0.000 2.929 180 S HA 0.783 5.254 4.470 0.001 0.000 0.311 180 S C 0.740 175.333 174.600 -0.010 0.000 1.213 180 S CA -0.363 57.836 58.200 -0.001 0.000 0.908 180 S CB 0.675 63.877 63.200 0.005 0.000 1.287 180 S HN 0.624 nan 8.310 nan 0.000 0.594 181 A N -0.274 122.542 122.820 -0.006 0.000 2.259 181 A HA 0.129 4.450 4.320 0.001 0.000 0.212 181 A C 1.663 179.223 177.584 -0.040 0.000 1.178 181 A CA 1.704 53.731 52.037 -0.016 0.000 0.734 181 A CB -0.853 18.148 19.000 0.002 0.000 0.774 181 A HN 0.759 nan 8.150 nan 0.000 0.481 182 Q N -2.216 117.560 119.800 -0.040 0.000 2.010 182 Q HA 0.083 4.424 4.340 0.001 0.000 0.215 182 Q C -0.570 175.376 176.000 -0.091 0.000 0.697 182 Q CA -0.215 55.538 55.803 -0.084 0.000 0.855 182 Q CB 0.494 29.242 28.738 0.016 0.000 1.235 182 Q HN 0.564 nan 8.270 nan 0.000 0.442 183 N N 0.220 118.905 118.700 -0.025 0.000 2.525 183 N HA 0.531 5.271 4.740 0.001 0.000 0.288 183 N C -0.963 174.551 175.510 0.007 0.000 1.242 183 N CA -0.309 52.742 53.050 0.000 0.000 0.905 183 N CB 1.555 40.073 38.487 0.052 0.000 1.258 183 N HN 0.061 nan 8.380 nan 0.000 0.551 184 R N 0.079 120.607 120.500 0.046 0.000 2.817 184 R HA 0.547 4.887 4.340 0.001 0.000 0.268 184 R C -0.781 175.611 176.300 0.154 0.000 1.027 184 R CA -0.741 55.412 56.100 0.089 0.000 0.928 184 R CB 2.133 32.500 30.300 0.112 0.000 1.228 184 R HN 0.407 nan 8.270 nan 0.000 0.469 185 K N 0.694 121.210 120.400 0.192 0.000 2.477 185 K HA 0.424 4.745 4.320 0.001 0.000 0.255 185 K C -1.632 175.188 176.600 0.367 0.000 0.952 185 K CA -0.738 55.695 56.287 0.243 0.000 0.826 185 K CB 1.962 34.532 32.500 0.117 0.000 1.331 185 K HN 0.374 nan 8.250 nan 0.000 0.437 186 Y N 0.791 121.102 120.300 0.018 0.000 2.805 186 Y HA 0.174 4.724 4.550 0.001 0.000 0.339 186 Y C -0.139 175.742 175.900 -0.032 0.000 1.012 186 Y CA -0.950 57.143 58.100 -0.013 0.000 1.262 186 Y CB 1.264 39.729 38.460 0.008 0.000 1.100 186 Y HN 0.464 nan 8.280 nan 0.000 0.559 187 T N 4.270 118.863 114.554 0.064 0.000 4.508 187 T HA 0.237 4.587 4.350 0.001 0.000 0.232 187 T C 0.698 175.385 174.700 -0.020 0.000 1.027 187 T CA 0.018 62.129 62.100 0.018 0.000 0.999 187 T CB -1.081 67.791 68.868 0.006 0.000 1.402 187 T HN 0.371 nan 8.240 nan 0.000 1.003 188 I N 2.560 123.131 120.570 0.003 0.000 2.270 188 I HA 0.124 4.295 4.170 0.001 0.000 0.300 188 I C 0.622 176.738 176.117 -0.001 0.000 1.186 188 I CA -0.343 60.951 61.300 -0.010 0.000 1.431 188 I CB -0.261 37.765 38.000 0.044 0.000 1.485 188 I HN 0.109 nan 8.210 nan 0.000 0.650 189 K N 4.190 124.582 120.400 -0.012 0.000 2.368 189 K HA 0.330 4.651 4.320 0.001 0.000 0.282 189 K C -0.305 176.285 176.600 -0.017 0.000 1.035 189 K CA -0.247 56.007 56.287 -0.054 0.000 0.973 189 K CB 1.552 34.030 32.500 -0.037 0.000 0.957 189 K HN 0.267 nan 8.250 nan 0.000 0.474 190 V N 3.783 123.674 119.914 -0.038 0.000 2.260 190 V HA 0.054 4.175 4.120 0.001 0.000 0.263 190 V C -0.426 175.646 176.094 -0.036 0.000 1.036 190 V CA -0.649 61.629 62.300 -0.037 0.000 0.874 190 V CB 0.362 32.191 31.823 0.009 0.000 1.116 190 V HN 0.741 nan 8.190 nan 0.000 0.454 191 E N 2.151 122.330 120.200 -0.035 0.000 1.833 191 E HA 0.089 4.440 4.350 0.001 0.000 0.258 191 E C -0.184 176.365 176.600 -0.085 0.000 1.257 191 E CA -0.120 56.275 56.400 -0.009 0.000 1.003 191 E CB 0.580 30.283 29.700 0.006 0.000 1.068 191 E HN 0.445 nan 8.360 nan 0.000 0.422 192 V N 5.754 125.638 119.914 -0.051 0.000 2.405 192 V HA 0.108 4.229 4.120 0.001 0.000 0.264 192 V C -1.863 174.130 176.094 -0.168 0.000 1.048 192 V CA -1.527 60.736 62.300 -0.061 0.000 0.966 192 V CB 0.277 32.115 31.823 0.024 0.000 1.015 192 V HN 0.441 nan 8.190 nan 0.000 0.477 193 P HA 0.368 nan 4.420 nan 0.000 0.277 193 P C -0.977 176.095 177.300 -0.381 0.000 1.271 193 P CA -0.726 62.057 63.100 -0.530 0.000 0.795 193 P CB 0.656 31.855 31.700 -0.836 0.000 1.101 194 K N -1.108 119.166 120.400 -0.210 0.000 2.316 194 K HA 0.736 5.057 4.320 0.001 0.000 0.251 194 K C -1.521 175.144 176.600 0.109 0.000 0.934 194 K CA -0.916 55.383 56.287 0.021 0.000 0.802 194 K CB 1.496 34.081 32.500 0.143 0.000 1.171 194 K HN 0.023 nan 8.250 nan 0.000 0.426 195 V N 1.487 121.490 119.914 0.149 0.000 2.791 195 V HA 0.490 4.611 4.120 0.001 0.000 0.258 195 V C -0.760 175.423 176.094 0.149 0.000 0.875 195 V CA -0.393 62.013 62.300 0.177 0.000 0.922 195 V CB 0.491 32.440 31.823 0.211 0.000 1.034 195 V HN 1.030 nan 8.190 nan 0.000 0.492 196 A N 1.382 124.274 122.820 0.119 0.000 2.858 196 A HA 0.872 5.192 4.320 0.001 0.000 0.232 196 A C 0.733 178.354 177.584 0.061 0.000 1.258 196 A CA -0.081 52.006 52.037 0.084 0.000 0.909 196 A CB 0.565 19.608 19.000 0.070 0.000 1.491 196 A HN 1.066 nan 8.150 nan 0.000 0.472 197 T N 0.399 114.977 114.554 0.041 0.000 3.549 197 T HA -0.112 4.239 4.350 0.001 0.000 0.398 197 T C -0.350 174.369 174.700 0.031 0.000 0.766 197 T CA 1.715 63.831 62.100 0.027 0.000 2.007 197 T CB -2.119 66.761 68.868 0.020 0.000 1.727 197 T HN 1.260 nan 8.240 nan 0.000 0.693 198 Q N -2.356 117.465 119.800 0.035 0.000 2.545 198 Q HA 0.545 4.885 4.340 0.001 0.000 0.273 198 Q C 0.071 176.091 176.000 0.033 0.000 0.975 198 Q CA -0.915 54.909 55.803 0.035 0.000 0.876 198 Q CB 0.871 29.638 28.738 0.047 0.000 1.472 198 Q HN 0.057 nan 8.270 nan 0.000 0.389 199 T N 0.244 114.815 114.554 0.028 0.000 2.739 199 T HA 0.102 4.452 4.350 0.001 0.000 0.246 199 T C 0.718 175.435 174.700 0.028 0.000 1.058 199 T CA 1.419 63.534 62.100 0.024 0.000 1.184 199 T CB 0.090 68.970 68.868 0.019 0.000 0.887 199 T HN 0.477 nan 8.240 nan 0.000 0.408 200 V N 0.647 120.578 119.914 0.029 0.000 3.301 200 V HA 0.542 4.663 4.120 0.001 0.000 0.477 200 V C 0.365 176.479 176.094 0.033 0.000 1.564 200 V CA -0.281 62.038 62.300 0.031 0.000 1.946 200 V CB 0.330 32.167 31.823 0.024 0.000 1.281 200 V HN 0.826 nan 8.190 nan 0.000 0.655 201 G N 0.834 109.657 108.800 0.038 0.000 2.401 201 G HA2 -0.085 3.875 3.960 0.001 0.000 0.283 201 G HA3 -0.085 3.875 3.960 0.001 0.000 0.283 201 G C 0.506 175.423 174.900 0.029 0.000 1.117 201 G CA 0.122 45.244 45.100 0.038 0.000 1.051 201 G HN 1.197 nan 8.290 nan 0.000 0.510 202 G N -1.258 107.558 108.800 0.026 0.000 3.959 202 G HA2 0.550 4.511 3.960 0.001 0.000 0.298 202 G HA3 0.550 4.511 3.960 0.001 0.000 0.298 202 G C 1.304 176.214 174.900 0.018 0.000 1.211 202 G CA 0.685 45.797 45.100 0.020 0.000 1.001 202 G HN 1.501 nan 8.290 nan 0.000 0.561 203 V N -0.413 119.512 119.914 0.019 0.000 0.404 203 V HA -0.318 3.802 4.120 0.001 0.000 0.091 203 V C 1.679 177.781 176.094 0.013 0.000 2.708 203 V CA 2.286 64.595 62.300 0.015 0.000 3.794 203 V CB -1.208 30.622 31.823 0.011 0.000 1.058 203 V HN 0.596 nan 8.190 nan 0.000 1.110 204 E N 0.295 120.503 120.200 0.014 0.000 2.506 204 E HA 0.069 4.419 4.350 0.001 0.000 0.210 204 E C 1.223 177.832 176.600 0.014 0.000 1.325 204 E CA -0.009 56.399 56.400 0.012 0.000 1.273 204 E CB -0.068 29.639 29.700 0.011 0.000 1.276 204 E HN 0.558 nan 8.360 nan 0.000 0.442 205 L N 0.590 121.822 121.223 0.016 0.000 2.007 205 L HA -0.073 4.268 4.340 0.001 0.000 0.205 205 L C -1.328 175.548 176.870 0.010 0.000 1.073 205 L CA 0.989 55.840 54.840 0.019 0.000 0.744 205 L CB -1.287 40.786 42.059 0.023 0.000 0.898 205 L HN 0.076 nan 8.230 nan 0.000 0.435 206 P HA -0.179 nan 4.420 nan 0.000 0.015 206 P C -0.380 176.916 177.300 -0.007 0.000 0.566 206 P CA 0.743 63.838 63.100 -0.010 0.000 1.034 206 P CB -1.627 30.075 31.700 0.004 0.000 1.905 207 V N -3.648 116.252 119.914 -0.022 0.000 3.385 207 V HA 0.780 4.901 4.120 0.001 0.000 0.301 207 V C 0.403 176.460 176.094 -0.062 0.000 1.082 207 V CA -0.255 62.038 62.300 -0.012 0.000 1.085 207 V CB 1.300 33.132 31.823 0.016 0.000 1.152 207 V HN 0.363 nan 8.190 nan 0.000 0.465 208 A N 0.636 123.442 122.820 -0.023 0.000 2.609 208 A HA 0.991 5.312 4.320 0.001 0.000 0.291 208 A C -0.001 177.592 177.584 0.015 0.000 1.096 208 A CA -0.541 51.468 52.037 -0.047 0.000 0.684 208 A CB 0.902 19.947 19.000 0.074 0.000 1.282 208 A HN 2.915 nan 8.150 nan 0.000 0.412 209 A N -0.854 121.960 122.820 -0.010 0.000 2.431 209 A HA -0.073 4.247 4.320 0.001 0.000 0.685 209 A C -0.424 177.370 177.584 0.350 0.000 0.140 209 A CA 0.788 52.895 52.037 0.117 0.000 0.038 209 A CB -1.672 17.415 19.000 0.145 0.000 3.966 209 A HN 1.545 nan 8.150 nan 0.000 0.547 210 W N 4.004 125.305 121.300 0.001 0.000 2.316 210 W HA 0.545 5.205 4.660 0.001 0.000 0.308 210 W C 1.106 177.615 176.519 -0.018 0.000 1.106 210 W CA -0.512 56.823 57.345 -0.016 0.000 1.262 210 W CB 0.780 30.226 29.460 -0.024 0.000 1.233 210 W HN 1.219 nan 8.180 nan 0.000 0.447 211 R N 1.296 121.807 120.500 0.019 0.000 3.824 211 R HA -0.199 4.142 4.340 0.001 0.000 0.502 211 R C -0.897 175.404 176.300 0.001 0.000 0.241 211 R CA 0.716 56.742 56.100 -0.122 0.000 1.568 211 R CB -1.375 28.783 30.300 -0.236 0.000 1.045 211 R HN 0.495 nan 8.270 nan 0.000 0.545 212 S N -0.847 114.847 115.700 -0.010 0.000 2.556 212 S HA 0.471 4.942 4.470 0.001 0.000 0.271 212 S C -1.755 172.923 174.600 0.129 0.000 1.135 212 S CA -0.704 57.537 58.200 0.069 0.000 0.858 212 S CB 1.755 64.987 63.200 0.055 0.000 1.114 212 S HN 0.546 nan 8.310 nan 0.000 0.468 213 Y N 2.417 122.716 120.300 -0.002 0.000 2.495 213 Y HA 0.446 4.997 4.550 0.001 0.000 0.362 213 Y C -0.390 175.518 175.900 0.013 0.000 0.956 213 Y CA -1.390 56.705 58.100 -0.009 0.000 1.127 213 Y CB 0.027 38.484 38.460 -0.005 0.000 1.173 213 Y HN 0.557 nan 8.280 nan 0.000 0.639 214 L N 3.649 124.850 121.223 -0.037 0.000 2.983 214 L HA 0.116 4.457 4.340 0.001 0.000 0.244 214 L C 0.079 176.823 176.870 -0.210 0.000 1.465 214 L CA 0.418 55.202 54.840 -0.094 0.000 1.147 214 L CB -1.237 40.803 42.059 -0.031 0.000 1.442 214 L HN 0.468 nan 8.230 nan 0.000 0.452 215 N N 2.891 121.334 118.700 -0.428 0.000 2.483 215 N HA 0.181 4.922 4.740 0.001 0.000 0.264 215 N C -0.747 174.657 175.510 -0.178 0.000 1.197 215 N CA 0.391 53.185 53.050 -0.428 0.000 0.927 215 N CB 0.497 38.583 38.487 -0.669 0.000 1.065 215 N HN 0.446 nan 8.380 nan 0.000 0.461 216 M N 1.990 121.531 119.600 -0.099 0.000 2.530 216 M HA 0.311 4.791 4.480 0.001 0.000 0.307 216 M C -0.630 175.674 176.300 0.007 0.000 1.161 216 M CA -0.573 54.712 55.300 -0.026 0.000 0.903 216 M CB 2.204 34.806 32.600 0.004 0.000 1.711 216 M HN 0.365 nan 8.290 nan 0.000 0.451 217 E N 2.853 123.072 120.200 0.033 0.000 2.914 217 E HA 0.238 4.589 4.350 0.001 0.000 0.246 217 E C -1.610 175.038 176.600 0.079 0.000 1.146 217 E CA -0.428 56.004 56.400 0.054 0.000 0.803 217 E CB 1.749 31.467 29.700 0.031 0.000 1.409 217 E HN 0.357 nan 8.360 nan 0.000 0.392 218 L N 2.740 124.021 121.223 0.097 0.000 2.328 218 L HA 0.251 4.592 4.340 0.001 0.000 0.280 218 L C -0.416 176.486 176.870 0.054 0.000 1.111 218 L CA 0.212 55.077 54.840 0.043 0.000 0.909 218 L CB 0.633 42.636 42.059 -0.092 0.000 1.277 218 L HN 0.123 nan 8.230 nan 0.000 0.433 219 T N 6.545 121.184 114.554 0.142 0.000 2.737 219 T HA 0.447 4.798 4.350 0.001 0.000 0.296 219 T C 0.178 174.993 174.700 0.192 0.000 0.922 219 T CA 0.207 62.413 62.100 0.177 0.000 1.079 219 T CB 0.068 69.029 68.868 0.154 0.000 0.892 219 T HN 0.370 nan 8.240 nan 0.000 0.514 220 I N 6.295 126.921 120.570 0.093 0.000 2.410 220 I HA 0.316 4.486 4.170 0.001 0.000 0.286 220 I C -2.353 173.748 176.117 -0.027 0.000 1.009 220 I CA -2.736 58.571 61.300 0.011 0.000 1.111 220 I CB 2.209 40.148 38.000 -0.101 0.000 1.262 220 I HN 0.297 nan 8.210 nan 0.000 0.443 221 P HA 0.125 nan 4.420 nan 0.000 0.272 221 P C 0.952 178.027 177.300 -0.376 0.000 1.223 221 P CA -0.262 62.736 63.100 -0.169 0.000 0.784 221 P CB 0.613 32.252 31.700 -0.102 0.000 0.923 222 I N -2.714 117.605 120.570 -0.417 0.000 3.550 222 I HA 0.043 4.214 4.170 0.001 0.000 0.295 222 I C 0.312 176.074 176.117 -0.592 0.000 1.291 222 I CA 0.989 61.996 61.300 -0.488 0.000 1.298 222 I CB -0.723 36.991 38.000 -0.478 0.000 1.026 222 I HN 0.086 nan 8.210 nan 0.000 0.491 223 F N 2.059 121.705 119.950 -0.507 0.000 2.765 223 F HA 0.480 5.008 4.527 0.001 0.000 0.302 223 F C 1.742 177.167 175.800 -0.626 0.000 1.111 223 F CA -0.335 57.365 58.000 -0.499 0.000 1.359 223 F CB -0.301 38.413 39.000 -0.475 0.000 1.097 223 F HN 0.093 nan 8.300 nan 0.000 0.577 224 A N 0.090 122.501 122.820 -0.681 0.000 2.259 224 A HA 0.678 4.998 4.320 0.001 0.000 0.278 224 A C 0.620 178.089 177.584 -0.191 0.000 1.107 224 A CA 0.462 52.178 52.037 -0.536 0.000 0.828 224 A CB 0.123 18.738 19.000 -0.642 0.000 1.111 224 A HN 0.257 nan 8.150 nan 0.000 0.498 225 T N -2.496 112.024 114.554 -0.057 0.000 2.618 225 T HA 0.341 4.692 4.350 0.001 0.000 0.293 225 T C 0.621 175.325 174.700 0.007 0.000 1.093 225 T CA -0.201 61.885 62.100 -0.023 0.000 1.061 225 T CB 0.249 69.131 68.868 0.024 0.000 1.498 225 T HN 0.365 nan 8.240 nan 0.000 0.494 226 N N 0.873 119.583 118.700 0.017 0.000 2.058 226 N HA -0.036 4.704 4.740 0.001 0.000 0.191 226 N C 2.103 177.643 175.510 0.051 0.000 1.037 226 N CA 1.899 54.967 53.050 0.031 0.000 0.848 226 N CB -0.588 37.916 38.487 0.029 0.000 1.021 226 N HN 0.491 nan 8.380 nan 0.000 0.422 227 S N 0.388 116.123 115.700 0.058 0.000 2.356 227 S HA -0.101 4.370 4.470 0.001 0.000 0.223 227 S C 1.115 175.769 174.600 0.090 0.000 1.032 227 S CA 1.100 59.339 58.200 0.065 0.000 1.005 227 S CB -0.342 62.894 63.200 0.060 0.000 0.867 227 S HN 0.324 nan 8.310 nan 0.000 0.449 228 D N 0.261 120.742 120.400 0.134 0.000 2.310 228 D HA 0.007 4.648 4.640 0.001 0.000 0.212 228 D C 1.575 177.991 176.300 0.193 0.000 0.965 228 D CA 0.467 54.588 54.000 0.203 0.000 0.879 228 D CB -0.189 40.857 40.800 0.410 0.000 0.921 228 D HN 0.359 nan 8.370 nan 0.000 0.510 229 C N 0.384 119.759 119.300 0.125 0.000 2.533 229 C HA 0.074 4.535 4.460 0.001 0.000 0.272 229 C C 2.359 177.394 174.990 0.075 0.000 1.371 229 C CA -0.197 58.875 59.018 0.090 0.000 1.758 229 C CB -0.257 27.512 27.740 0.048 0.000 1.972 229 C HN 0.354 nan 8.230 nan 0.000 0.522 230 E N 0.615 120.857 120.200 0.070 0.000 2.204 230 E HA -0.175 4.175 4.350 0.001 0.000 0.194 230 E C 1.884 178.517 176.600 0.055 0.000 0.989 230 E CA 0.758 57.192 56.400 0.056 0.000 0.824 230 E CB -0.136 29.593 29.700 0.048 0.000 0.756 230 E HN 0.484 nan 8.360 nan 0.000 0.477 231 L N 0.906 122.171 121.223 0.070 0.000 2.217 231 L HA -0.069 4.271 4.340 0.001 0.000 0.211 231 L C 1.916 178.838 176.870 0.086 0.000 1.107 231 L CA 1.149 56.035 54.840 0.077 0.000 0.783 231 L CB -0.019 42.101 42.059 0.101 0.000 0.919 231 L HN 0.062 nan 8.230 nan 0.000 0.442 232 I N -1.956 118.664 120.570 0.083 0.000 2.252 232 I HA -0.232 3.939 4.170 0.001 0.000 0.245 232 I C 2.238 178.378 176.117 0.039 0.000 1.102 232 I CA 0.955 62.294 61.300 0.064 0.000 1.385 232 I CB -0.329 37.700 38.000 0.047 0.000 1.064 232 I HN 0.027 nan 8.210 nan 0.000 0.414 233 V N 1.044 120.979 119.914 0.035 0.000 2.295 233 V HA -0.267 3.853 4.120 0.001 0.000 0.246 233 V C 2.264 178.369 176.094 0.020 0.000 1.049 233 V CA 1.800 64.116 62.300 0.026 0.000 1.024 233 V CB -0.728 31.116 31.823 0.034 0.000 0.648 233 V HN 0.389 nan 8.190 nan 0.000 0.447 234 K N 0.467 120.881 120.400 0.023 0.000 2.360 234 K HA -0.053 4.268 4.320 0.001 0.000 0.201 234 K C 2.023 178.630 176.600 0.012 0.000 1.046 234 K CA 1.215 57.509 56.287 0.011 0.000 0.945 234 K CB -0.269 32.235 32.500 0.005 0.000 0.750 234 K HN 0.510 nan 8.250 nan 0.000 0.464 235 A N 0.556 123.394 122.820 0.030 0.000 2.030 235 A HA 0.047 4.368 4.320 0.001 0.000 0.215 235 A C 1.947 179.551 177.584 0.035 0.000 1.164 235 A CA 0.562 52.625 52.037 0.044 0.000 0.697 235 A CB -0.112 18.940 19.000 0.087 0.000 0.827 235 A HN 0.120 nan 8.150 nan 0.000 0.457 236 M N -0.319 119.293 119.600 0.019 0.000 2.248 236 M HA -0.125 4.356 4.480 0.001 0.000 0.265 236 M C 2.455 178.745 176.300 -0.018 0.000 1.079 236 M CA 1.583 56.885 55.300 0.002 0.000 1.150 236 M CB -0.275 32.323 32.600 -0.004 0.000 1.366 236 M HN 0.694 nan 8.290 nan 0.000 0.433 237 Q N -0.302 119.488 119.800 -0.018 0.000 2.212 237 Q HA 0.045 4.386 4.340 0.001 0.000 0.199 237 Q C 1.807 177.791 176.000 -0.026 0.000 0.950 237 Q CA 1.375 57.158 55.803 -0.033 0.000 0.863 237 Q CB -0.622 28.098 28.738 -0.030 0.000 0.944 237 Q HN 0.456 nan 8.270 nan 0.000 0.465 238 G N 1.147 109.949 108.800 0.003 0.000 2.776 238 G HA2 -0.065 3.896 3.960 0.001 0.000 0.209 238 G HA3 -0.065 3.896 3.960 0.001 0.000 0.209 238 G C 1.188 176.135 174.900 0.077 0.000 1.145 238 G CA 0.386 45.513 45.100 0.044 0.000 0.791 238 G HN 0.299 nan 8.290 nan 0.000 0.530 239 L N -0.366 120.856 121.223 -0.001 0.000 2.130 239 L HA 0.392 4.733 4.340 0.001 0.000 0.200 239 L C 1.743 178.496 176.870 -0.195 0.000 1.075 239 L CA 1.248 56.047 54.840 -0.067 0.000 0.768 239 L CB -0.101 41.936 42.059 -0.036 0.000 0.933 239 L HN 0.086 nan 8.230 nan 0.000 0.451 240 L N 0.840 121.975 121.223 -0.146 0.000 2.978 240 L HA 0.238 4.578 4.340 0.001 0.000 0.239 240 L C 0.290 177.069 176.870 -0.152 0.000 1.293 240 L CA -0.085 54.654 54.840 -0.168 0.000 1.085 240 L CB -0.526 41.453 42.059 -0.133 0.000 1.432 240 L HN 0.118 nan 8.230 nan 0.000 0.512 241 K N 1.223 121.528 120.400 -0.158 0.000 2.249 241 K HA 0.081 4.402 4.320 0.001 0.000 0.280 241 K C -0.204 176.314 176.600 -0.137 0.000 1.033 241 K CA -0.630 55.586 56.287 -0.118 0.000 0.946 241 K CB 1.029 33.484 32.500 -0.075 0.000 1.005 241 K HN -0.032 nan 8.250 nan 0.000 0.469 242 D N 2.696 123.039 120.400 -0.096 0.000 2.533 242 D HA 0.047 4.687 4.640 0.001 0.000 0.236 242 D C 0.971 177.220 176.300 -0.085 0.000 1.137 242 D CA 2.182 56.130 54.000 -0.086 0.000 0.867 242 D CB 0.307 41.074 40.800 -0.055 0.000 1.170 242 D HN 0.754 nan 8.370 nan 0.000 0.474 243 G N 3.123 111.869 108.800 -0.091 0.000 2.241 243 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 243 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 243 G C 0.314 175.146 174.900 -0.113 0.000 0.998 243 G CA 0.137 45.193 45.100 -0.073 0.000 0.621 243 G HN 0.669 nan 8.290 nan 0.000 0.519 244 N N 1.895 120.466 118.700 -0.215 0.000 2.515 244 N HA 0.428 5.168 4.740 0.001 0.000 0.279 244 N C -1.008 174.241 175.510 -0.435 0.000 1.164 244 N CA -1.290 51.501 53.050 -0.431 0.000 0.982 244 N CB 1.810 39.868 38.487 -0.715 0.000 1.170 244 N HN 0.069 nan 8.380 nan 0.000 0.474 245 P HA -0.177 nan 4.420 nan 0.000 0.218 245 P C 1.124 178.244 177.300 -0.300 0.000 1.148 245 P CA 1.186 64.148 63.100 -0.230 0.000 0.822 245 P CB 0.230 32.005 31.700 0.126 0.000 0.784 246 I N 1.507 121.711 120.570 -0.610 0.000 2.142 246 I HA -0.127 4.044 4.170 0.001 0.000 0.240 246 I C -0.103 175.839 176.117 -0.290 0.000 1.078 246 I CA 2.063 63.105 61.300 -0.430 0.000 1.343 246 I CB -2.854 34.840 38.000 -0.510 0.000 1.046 246 I HN 0.108 nan 8.210 nan 0.000 0.405 247 P HA -0.007 nan 4.420 nan 0.000 0.226 247 P C 1.704 178.895 177.300 -0.181 0.000 1.161 247 P CA 1.180 64.138 63.100 -0.236 0.000 0.804 247 P CB 0.024 31.599 31.700 -0.209 0.000 0.829 248 S N 0.319 115.920 115.700 -0.165 0.000 2.402 248 S HA -0.043 4.428 4.470 0.001 0.000 0.229 248 S C 2.240 176.799 174.600 -0.069 0.000 1.021 248 S CA 1.043 59.181 58.200 -0.104 0.000 0.974 248 S CB -1.262 61.883 63.200 -0.093 0.000 0.800 248 S HN 0.122 nan 8.310 nan 0.000 0.484 249 A N 2.287 125.066 122.820 -0.068 0.000 1.872 249 A HA 0.257 4.578 4.320 0.001 0.000 0.214 249 A C 2.110 179.703 177.584 0.016 0.000 1.187 249 A CA 1.130 53.172 52.037 0.008 0.000 0.614 249 A CB -0.769 18.273 19.000 0.069 0.000 0.826 249 A HN 0.565 nan 8.150 nan 0.000 0.442 250 I N -0.055 120.417 120.570 -0.163 0.000 3.241 250 I HA -0.142 4.028 4.170 0.001 0.000 0.280 250 I C 2.289 178.343 176.117 -0.105 0.000 1.320 250 I CA 0.642 61.764 61.300 -0.297 0.000 1.413 250 I CB -0.194 37.455 38.000 -0.585 0.000 1.060 250 I HN 0.370 nan 8.210 nan 0.000 0.500 251 A N 0.542 123.324 122.820 -0.063 0.000 2.063 251 A HA 0.409 4.729 4.320 0.001 0.000 0.211 251 A C 2.106 179.687 177.584 -0.006 0.000 1.177 251 A CA 0.824 52.839 52.037 -0.037 0.000 0.759 251 A CB -0.030 18.940 19.000 -0.049 0.000 0.857 251 A HN 0.337 nan 8.150 nan 0.000 0.468 252 A N -0.495 122.330 122.820 0.008 0.000 2.503 252 A HA 0.350 4.671 4.320 0.001 0.000 0.263 252 A C 0.360 177.965 177.584 0.034 0.000 1.258 252 A CA -0.057 51.987 52.037 0.011 0.000 0.936 252 A CB -0.379 18.622 19.000 0.001 0.000 1.070 252 A HN 0.403 nan 8.150 nan 0.000 0.522 253 N N 0.204 118.952 118.700 0.078 0.000 2.738 253 N HA -0.127 4.614 4.740 0.001 0.000 0.249 253 N C -0.592 174.980 175.510 0.102 0.000 1.047 253 N CA 1.241 54.362 53.050 0.119 0.000 0.707 253 N CB -1.266 37.260 38.487 0.065 0.000 0.937 253 N HN 0.432 nan 8.380 nan 0.000 0.545 254 S N -1.710 114.073 115.700 0.139 0.000 2.638 254 S HA 0.765 5.236 4.470 0.001 0.000 0.274 254 S C 0.899 175.575 174.600 0.127 0.000 1.157 254 S CA -0.249 58.002 58.200 0.085 0.000 0.826 254 S CB 2.402 65.623 63.200 0.035 0.000 1.139 254 S HN 0.378 nan 8.310 nan 0.000 0.474 255 G N 0.242 109.078 108.800 0.060 0.000 2.928 255 G HA2 0.499 4.460 3.960 0.001 0.000 0.163 255 G HA3 0.499 4.460 3.960 0.001 0.000 0.163 255 G C 0.125 175.026 174.900 0.002 0.000 1.573 255 G CA -0.109 45.034 45.100 0.071 0.000 1.084 255 G HN 0.498 nan 8.290 nan 0.000 0.569 256 I N -2.968 117.543 120.570 -0.098 0.000 3.664 256 I HA 0.326 4.497 4.170 0.001 0.000 0.251 256 I C 0.505 176.480 176.117 -0.236 0.000 1.134 256 I CA 0.478 61.590 61.300 -0.313 0.000 1.520 256 I CB -0.726 36.775 38.000 -0.832 0.000 1.638 256 I HN 0.535 nan 8.210 nan 0.000 0.431 257 Y N 0.000 120.066 120.300 -0.390 0.000 2.660 257 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 257 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 257 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 257 Y HN 0.000 nan 8.280 nan 0.000 0.758