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 2al2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLAVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N 3.521 123.453 119.914 0.030 0.000 2.387 2 V HA 0.252 4.348 4.120 -0.040 0.000 0.260 2 V C 1.495 177.635 176.094 0.075 0.000 1.054 2 V CA 0.907 63.261 62.300 0.090 0.000 0.967 2 V CB 0.410 32.330 31.823 0.161 0.000 1.036 2 V HN 1.197 nan 8.190 nan 0.000 0.481 3 S N 3.484 119.230 115.700 0.077 0.000 2.458 3 S HA 0.133 4.579 4.470 -0.040 0.000 0.223 3 S C 0.591 175.233 174.600 0.071 0.000 1.019 3 S CA 0.024 58.257 58.200 0.056 0.000 0.937 3 S CB 0.242 63.466 63.200 0.040 0.000 0.788 3 S HN 0.659 nan 8.310 nan 0.000 0.511 4 K N 0.116 120.574 120.400 0.097 0.000 2.542 4 K HA 0.611 4.906 4.320 -0.040 0.000 0.259 4 K C -2.260 174.421 176.600 0.135 0.000 0.932 4 K CA -0.576 55.773 56.287 0.103 0.000 0.820 4 K CB 2.429 34.969 32.500 0.067 0.000 1.345 4 K HN -0.003 nan 8.250 nan 0.000 0.432 5 V N 4.338 124.338 119.914 0.143 0.000 2.577 5 V HA 0.501 4.597 4.120 -0.040 0.000 0.303 5 V C -1.646 174.547 176.094 0.165 0.000 1.042 5 V CA -0.681 61.690 62.300 0.119 0.000 0.872 5 V CB 1.561 33.416 31.823 0.053 0.000 0.998 5 V HN 0.762 nan 8.190 nan 0.000 0.423 6 Y N 3.742 124.040 120.300 -0.004 0.000 2.470 6 Y HA 0.796 5.320 4.550 -0.044 0.000 0.341 6 Y C -0.342 175.547 175.900 -0.019 0.000 1.021 6 Y CA -0.584 57.513 58.100 -0.004 0.000 1.025 6 Y CB 1.961 40.424 38.460 0.004 0.000 1.266 6 Y HN 0.755 nan 8.280 nan 0.000 0.448 7 A N 6.525 128.914 122.820 -0.718 0.000 2.365 7 A HA 0.926 5.222 4.320 -0.040 0.000 0.318 7 A C -1.171 175.959 177.584 -0.757 0.000 1.091 7 A CA -0.917 50.793 52.037 -0.545 0.000 0.763 7 A CB 1.275 20.087 19.000 -0.313 0.000 1.248 7 A HN 0.887 nan 8.150 nan 0.000 0.442 8 R N 0.371 120.632 120.500 -0.398 0.000 2.867 8 R HA 0.756 5.072 4.340 -0.040 0.000 0.268 8 R C -1.030 175.155 176.300 -0.192 0.000 1.014 8 R CA -0.563 55.390 56.100 -0.246 0.000 0.946 8 R CB 1.353 31.621 30.300 -0.053 0.000 1.208 8 R HN 0.422 nan 8.270 nan 0.000 0.477 9 S N 0.714 116.305 115.700 -0.183 0.000 2.523 9 S HA 0.402 4.848 4.470 -0.040 0.000 0.275 9 S C 0.166 174.627 174.600 -0.231 0.000 1.281 9 S CA -0.552 57.478 58.200 -0.283 0.000 1.050 9 S CB 1.113 64.070 63.200 -0.405 0.000 0.937 9 S HN 0.491 nan 8.310 nan 0.000 0.492 10 V N 1.293 121.040 119.914 -0.278 0.000 3.119 10 V HA 0.727 4.823 4.120 -0.040 0.000 0.311 10 V C -1.849 174.041 176.094 -0.340 0.000 1.259 10 V CA -1.088 61.102 62.300 -0.183 0.000 1.067 10 V CB 0.995 32.802 31.823 -0.027 0.000 1.123 10 V HN 0.692 nan 8.190 nan 0.000 0.463 11 Y N 1.212 121.483 120.300 -0.049 0.000 2.377 11 Y HA 0.635 5.161 4.550 -0.041 0.000 0.339 11 Y C 0.250 176.129 175.900 -0.034 0.000 1.011 11 Y CA -0.473 57.599 58.100 -0.046 0.000 1.093 11 Y CB 1.361 39.819 38.460 -0.003 0.000 1.201 11 Y HN 0.977 nan 8.280 nan 0.000 0.455 12 D N -0.667 119.782 120.400 0.082 0.000 2.478 12 D HA 0.074 4.689 4.640 -0.040 0.000 0.274 12 D C 0.963 177.303 176.300 0.067 0.000 1.234 12 D CA -0.297 53.730 54.000 0.046 0.000 1.069 12 D CB 0.309 41.107 40.800 -0.003 0.000 1.113 12 D HN 0.395 nan 8.370 nan 0.000 0.571 13 S N -1.809 113.912 115.700 0.036 0.000 2.561 13 S HA 0.018 4.464 4.470 -0.040 0.000 0.225 13 S C 1.433 176.050 174.600 0.028 0.000 0.977 13 S CA -0.024 58.196 58.200 0.032 0.000 0.926 13 S CB -0.278 62.933 63.200 0.019 0.000 0.769 13 S HN 0.450 nan 8.310 nan 0.000 0.533 14 R N 0.425 120.944 120.500 0.030 0.000 2.362 14 R HA 0.264 4.579 4.340 -0.040 0.000 0.227 14 R C 1.131 177.472 176.300 0.068 0.000 0.905 14 R CA 0.428 56.549 56.100 0.035 0.000 1.067 14 R CB 0.120 30.432 30.300 0.019 0.000 1.078 14 R HN 0.560 nan 8.270 nan 0.000 0.516 15 G N 1.387 110.248 108.800 0.103 0.000 2.160 15 G HA2 -0.284 3.652 3.960 -0.040 0.000 0.244 15 G HA3 -0.284 3.652 3.960 -0.040 0.000 0.244 15 G C -0.569 174.494 174.900 0.271 0.000 1.022 15 G CA 0.025 45.230 45.100 0.176 0.000 0.741 15 G HN 0.394 nan 8.290 nan 0.000 0.508 16 N N 0.954 119.750 118.700 0.160 0.000 2.456 16 N HA 0.585 5.301 4.740 -0.040 0.000 0.296 16 N C -2.736 172.695 175.510 -0.132 0.000 1.102 16 N CA -1.874 51.210 53.050 0.057 0.000 0.924 16 N CB 1.755 40.244 38.487 0.003 0.000 1.186 16 N HN 0.001 nan 8.380 nan 0.000 0.492 17 P HA 0.050 nan 4.420 nan 0.000 0.268 17 P C -0.541 176.496 177.300 -0.439 0.000 1.205 17 P CA 0.116 62.778 63.100 -0.731 0.000 0.771 17 P CB 0.941 31.963 31.700 -1.130 0.000 0.858 18 T N 0.906 115.224 114.554 -0.393 0.000 2.787 18 T HA 0.404 4.730 4.350 -0.040 0.000 0.297 18 T C -1.277 173.275 174.700 -0.247 0.000 1.221 18 T CA -0.620 61.322 62.100 -0.263 0.000 1.006 18 T CB 0.776 69.544 68.868 -0.167 0.000 1.328 18 T HN -0.044 nan 8.240 nan 0.000 0.509 19 V N 2.772 122.573 119.914 -0.188 0.000 2.432 19 V HA 0.492 4.588 4.120 -0.040 0.000 0.275 19 V C 0.226 176.239 176.094 -0.136 0.000 1.043 19 V CA -0.390 61.807 62.300 -0.173 0.000 0.925 19 V CB 0.968 32.700 31.823 -0.152 0.000 0.985 19 V HN 0.833 nan 8.190 nan 0.000 0.466 20 E N 4.357 124.478 120.200 -0.131 0.000 2.171 20 E HA 0.629 4.955 4.350 -0.040 0.000 0.271 20 E C -1.633 174.912 176.600 -0.091 0.000 0.916 20 E CA -0.540 55.808 56.400 -0.086 0.000 0.774 20 E CB 2.068 31.738 29.700 -0.050 0.000 1.128 20 E HN 0.447 nan 8.360 nan 0.000 0.403 21 V N 4.205 124.081 119.914 -0.064 0.000 2.513 21 V HA 0.327 4.423 4.120 -0.040 0.000 0.299 21 V C -0.559 175.545 176.094 0.015 0.000 1.035 21 V CA -0.664 61.603 62.300 -0.055 0.000 0.889 21 V CB 1.806 33.578 31.823 -0.085 0.000 0.988 21 V HN 0.756 nan 8.190 nan 0.000 0.440 22 E N 4.074 124.315 120.200 0.068 0.000 2.176 22 E HA 0.498 4.824 4.350 -0.040 0.000 0.267 22 E C -1.177 175.491 176.600 0.114 0.000 0.893 22 E CA -0.619 55.847 56.400 0.110 0.000 0.761 22 E CB 2.835 32.625 29.700 0.150 0.000 1.133 22 E HN 0.475 nan 8.360 nan 0.000 0.409 23 L N 2.832 124.137 121.223 0.136 0.000 2.298 23 L HA 0.365 4.681 4.340 -0.040 0.000 0.284 23 L C -0.834 176.173 176.870 0.228 0.000 1.013 23 L CA -0.201 54.736 54.840 0.162 0.000 0.824 23 L CB 1.338 43.483 42.059 0.144 0.000 1.221 23 L HN 0.419 nan 8.230 nan 0.000 0.418 24 T N 2.862 117.515 114.554 0.165 0.000 2.749 24 T HA 0.509 4.835 4.350 -0.040 0.000 0.287 24 T C 0.186 174.984 174.700 0.163 0.000 0.970 24 T CA -0.382 61.795 62.100 0.128 0.000 0.980 24 T CB 1.206 70.108 68.868 0.057 0.000 0.924 24 T HN 0.756 nan 8.240 nan 0.000 0.456 25 T N -0.643 114.036 114.554 0.207 0.000 2.762 25 T HA 0.397 4.723 4.350 -0.040 0.000 0.272 25 T C 1.309 176.078 174.700 0.115 0.000 0.982 25 T CA -0.818 61.385 62.100 0.172 0.000 1.013 25 T CB 1.270 70.270 68.868 0.222 0.000 1.309 25 T HN 0.446 nan 8.240 nan 0.000 0.572 26 E N 0.375 120.629 120.200 0.091 0.000 2.338 26 E HA -0.098 4.228 4.350 -0.040 0.000 0.197 26 E C 1.098 177.740 176.600 0.070 0.000 1.007 26 E CA 0.796 57.231 56.400 0.058 0.000 0.849 26 E CB -0.195 29.529 29.700 0.040 0.000 0.774 26 E HN 0.496 nan 8.360 nan 0.000 0.506 27 K N 0.850 121.335 120.400 0.143 0.000 2.400 27 K HA 0.220 4.516 4.320 -0.040 0.000 0.194 27 K C 1.105 177.752 176.600 0.077 0.000 1.033 27 K CA 0.789 57.181 56.287 0.176 0.000 1.021 27 K CB 0.674 33.358 32.500 0.307 0.000 0.808 27 K HN 0.328 nan 8.250 nan 0.000 0.505 28 G N -0.205 108.568 108.800 -0.045 0.000 2.293 28 G HA2 -0.077 3.859 3.960 -0.040 0.000 0.282 28 G HA3 -0.077 3.859 3.960 -0.040 0.000 0.282 28 G C -1.576 172.983 174.900 -0.569 0.000 1.299 28 G CA -0.702 44.204 45.100 -0.323 0.000 1.018 28 G HN -0.133 nan 8.290 nan 0.000 0.478 29 V N 0.521 120.052 119.914 -0.637 0.000 2.398 29 V HA 0.724 4.820 4.120 -0.040 0.000 0.286 29 V C -0.724 175.022 176.094 -0.580 0.000 1.026 29 V CA -0.367 61.671 62.300 -0.436 0.000 0.868 29 V CB 0.901 32.607 31.823 -0.194 0.000 0.982 29 V HN 0.575 nan 8.190 nan 0.000 0.443 30 F N 3.745 123.712 119.950 0.029 0.000 2.493 30 F HA 0.670 5.165 4.527 -0.054 0.000 0.329 30 F C 0.223 176.041 175.800 0.029 0.000 1.126 30 F CA -0.630 57.389 58.000 0.031 0.000 0.937 30 F CB 1.729 40.748 39.000 0.032 0.000 1.146 30 F HN 0.357 nan 8.300 nan 0.000 0.442 31 R N 1.984 122.598 120.500 0.190 0.000 2.494 31 R HA 0.784 5.100 4.340 -0.040 0.000 0.305 31 R C -1.362 174.995 176.300 0.095 0.000 0.959 31 R CA -0.282 55.883 56.100 0.108 0.000 0.864 31 R CB 1.579 31.923 30.300 0.074 0.000 1.159 31 R HN 0.742 nan 8.270 nan 0.000 0.446 32 S N 4.552 120.277 115.700 0.042 0.000 2.548 32 S HA 0.596 5.042 4.470 -0.040 0.000 0.286 32 S C -0.740 173.844 174.600 -0.027 0.000 1.098 32 S CA -0.716 57.484 58.200 0.000 0.000 0.930 32 S CB 1.519 64.677 63.200 -0.071 0.000 1.070 32 S HN 0.501 nan 8.310 nan 0.000 0.480 33 I N 1.706 122.260 120.570 -0.027 0.000 2.509 33 I HA 0.435 4.581 4.170 -0.040 0.000 0.293 33 I C -0.767 175.316 176.117 -0.055 0.000 1.020 33 I CA -1.148 60.129 61.300 -0.039 0.000 1.088 33 I CB 1.841 39.834 38.000 -0.012 0.000 1.267 33 I HN 0.236 nan 8.210 nan 0.000 0.430 34 V N 7.166 127.035 119.914 -0.075 0.000 2.461 34 V HA 0.246 4.342 4.120 -0.040 0.000 0.275 34 V C -1.785 174.274 176.094 -0.059 0.000 1.047 34 V CA -1.163 61.091 62.300 -0.076 0.000 0.955 34 V CB 0.840 32.608 31.823 -0.091 0.000 0.988 34 V HN 0.621 nan 8.190 nan 0.000 0.471 35 P HA 0.321 nan 4.420 nan 0.000 0.282 35 P C -0.700 176.573 177.300 -0.044 0.000 1.287 35 P CA -0.513 62.568 63.100 -0.030 0.000 0.792 35 P CB 1.262 32.959 31.700 -0.005 0.000 1.163 36 S N -1.225 114.448 115.700 -0.045 0.000 2.614 36 S HA 0.612 5.058 4.470 -0.040 0.000 0.275 36 S C -0.270 174.304 174.600 -0.043 0.000 1.161 36 S CA -0.653 57.519 58.200 -0.047 0.000 0.969 36 S CB 0.377 63.544 63.200 -0.055 0.000 1.059 36 S HN 0.632 nan 8.310 nan 0.000 0.482 37 G N 1.959 110.742 108.800 -0.028 0.000 2.507 37 G HA2 0.586 4.522 3.960 -0.040 0.000 0.271 37 G HA3 0.586 4.522 3.960 -0.040 0.000 0.271 37 G C 0.779 175.685 174.900 0.010 0.000 1.189 37 G CA -0.040 45.054 45.100 -0.011 0.000 0.859 37 G HN 0.996 nan 8.290 nan 0.000 0.542 38 A N 0.524 123.377 122.820 0.055 0.000 1.944 38 A HA 0.278 4.574 4.320 -0.040 0.000 0.209 38 A C 1.912 179.545 177.584 0.082 0.000 1.328 38 A CA 1.146 53.234 52.037 0.086 0.000 0.693 38 A CB -0.413 18.678 19.000 0.153 0.000 0.994 38 A HN 1.240 nan 8.150 nan 0.000 0.485 39 S N 2.129 117.890 115.700 0.102 0.000 4.183 39 S HA 0.305 4.750 4.470 -0.040 0.000 0.195 39 S C 0.246 174.848 174.600 0.003 0.000 1.421 39 S CA 0.158 58.372 58.200 0.023 0.000 0.920 39 S CB -1.422 61.756 63.200 -0.037 0.000 1.525 39 S HN 0.594 nan 8.310 nan 0.000 0.447 40 T N 0.140 114.694 114.554 0.000 0.000 2.851 40 T HA 0.542 4.868 4.350 -0.040 0.000 0.298 40 T C 0.807 175.489 174.700 -0.031 0.000 0.977 40 T CA -0.455 61.638 62.100 -0.011 0.000 1.126 40 T CB 0.865 69.726 68.868 -0.012 0.000 0.916 40 T HN 0.555 nan 8.240 nan 0.000 0.529 41 G N 1.262 110.046 108.800 -0.027 0.000 2.491 41 G HA2 0.251 4.187 3.960 -0.040 0.000 0.238 41 G HA3 0.251 4.187 3.960 -0.040 0.000 0.238 41 G C 1.037 175.896 174.900 -0.068 0.000 1.277 41 G CA -0.512 44.565 45.100 -0.038 0.000 0.851 41 G HN 0.826 nan 8.290 nan 0.000 0.573 42 V N 1.880 121.704 119.914 -0.149 0.000 2.720 42 V HA -0.103 3.993 4.120 -0.040 0.000 0.256 42 V C 1.688 177.616 176.094 -0.276 0.000 1.082 42 V CA 1.519 63.675 62.300 -0.241 0.000 1.101 42 V CB -0.597 31.016 31.823 -0.350 0.000 0.693 42 V HN 0.776 nan 8.190 nan 0.000 0.479 43 H N -0.062 118.997 119.070 -0.019 0.000 2.551 43 H HA 0.308 4.839 4.556 -0.041 0.000 0.271 43 H C 0.763 176.081 175.328 -0.017 0.000 0.984 43 H CA -0.188 55.852 56.048 -0.014 0.000 1.164 43 H CB 0.198 29.953 29.762 -0.011 0.000 1.437 43 H HN 0.597 nan 8.280 nan 0.000 0.550 44 E N 0.980 121.213 120.200 0.055 0.000 2.398 44 E HA 0.304 4.630 4.350 -0.040 0.000 0.263 44 E C 0.341 176.951 176.600 0.016 0.000 1.046 44 E CA -0.356 56.060 56.400 0.028 0.000 0.908 44 E CB 1.266 30.969 29.700 0.004 0.000 0.963 44 E HN 0.234 nan 8.360 nan 0.000 0.431 45 A N 2.453 125.277 122.820 0.007 0.000 2.507 45 A HA -0.008 4.288 4.320 -0.040 0.000 0.235 45 A C -0.046 177.531 177.584 -0.012 0.000 1.070 45 A CA -0.322 51.713 52.037 -0.003 0.000 0.768 45 A CB 0.127 19.119 19.000 -0.012 0.000 1.011 45 A HN 0.510 nan 8.150 nan 0.000 0.502 46 L N 0.988 122.203 121.223 -0.014 0.000 2.477 46 L HA 0.153 4.469 4.340 -0.040 0.000 0.272 46 L C 0.643 177.498 176.870 -0.025 0.000 1.157 46 L CA 0.556 55.386 54.840 -0.017 0.000 0.889 46 L CB 0.101 42.151 42.059 -0.015 0.000 1.158 46 L HN 0.740 nan 8.230 nan 0.000 0.473 47 E N 6.370 126.554 120.200 -0.027 0.000 1.996 47 E HA 0.117 4.443 4.350 -0.040 0.000 0.280 47 E C -0.450 176.129 176.600 -0.035 0.000 1.092 47 E CA -0.418 55.960 56.400 -0.037 0.000 0.862 47 E CB 0.602 30.279 29.700 -0.040 0.000 1.066 47 E HN 0.754 nan 8.360 nan 0.000 0.396 48 M N 5.692 125.270 119.600 -0.036 0.000 2.184 48 M HA 0.180 4.636 4.480 -0.040 0.000 0.351 48 M C -0.695 175.579 176.300 -0.043 0.000 1.395 48 M CA 0.040 55.328 55.300 -0.021 0.000 1.117 48 M CB 0.216 32.815 32.600 -0.002 0.000 1.708 48 M HN 0.378 nan 8.290 nan 0.000 0.468 49 R N 3.247 123.723 120.500 -0.039 0.000 2.778 49 R HA 0.285 4.601 4.340 -0.040 0.000 0.277 49 R C -0.175 176.069 176.300 -0.093 0.000 0.977 49 R CA -0.808 55.248 56.100 -0.074 0.000 0.950 49 R CB 1.272 31.539 30.300 -0.055 0.000 1.165 49 R HN 0.678 nan 8.270 nan 0.000 0.474 50 D N 0.536 120.833 120.400 -0.171 0.000 2.123 50 D HA -0.000 4.616 4.640 -0.040 0.000 0.200 50 D C 1.115 177.347 176.300 -0.114 0.000 0.976 50 D CA 1.585 55.404 54.000 -0.301 0.000 0.831 50 D CB -0.008 40.602 40.800 -0.317 0.000 0.974 50 D HN 0.928 nan 8.370 nan 0.000 0.469 51 G N 1.467 110.242 108.800 -0.042 0.000 2.203 51 G HA2 -0.287 3.649 3.960 -0.040 0.000 0.263 51 G HA3 -0.287 3.649 3.960 -0.040 0.000 0.263 51 G C -0.053 174.854 174.900 0.011 0.000 1.012 51 G CA 0.453 45.553 45.100 -0.000 0.000 0.749 51 G HN 0.350 nan 8.290 nan 0.000 0.512 52 D N 0.216 120.622 120.400 0.010 0.000 2.348 52 D HA 0.268 4.884 4.640 -0.040 0.000 0.259 52 D C 1.550 177.869 176.300 0.033 0.000 1.296 52 D CA -0.183 53.831 54.000 0.024 0.000 0.931 52 D CB 0.261 41.078 40.800 0.028 0.000 1.067 52 D HN 0.368 nan 8.370 nan 0.000 0.503 53 K N 1.145 121.559 120.400 0.023 0.000 2.360 53 K HA -0.107 4.189 4.320 -0.040 0.000 0.201 53 K C 1.695 178.299 176.600 0.008 0.000 1.046 53 K CA 1.032 57.332 56.287 0.021 0.000 0.945 53 K CB 0.146 32.656 32.500 0.016 0.000 0.750 53 K HN 0.408 nan 8.250 nan 0.000 0.464 54 S N 0.131 115.826 115.700 -0.008 0.000 2.562 54 S HA 0.062 4.508 4.470 -0.040 0.000 0.221 54 S C 0.270 174.818 174.600 -0.086 0.000 0.975 54 S CA 0.013 58.190 58.200 -0.038 0.000 0.918 54 S CB 0.136 63.313 63.200 -0.039 0.000 0.772 54 S HN 0.038 nan 8.310 nan 0.000 0.531 55 K N 0.556 120.914 120.400 -0.071 0.000 2.507 55 K HA 0.252 4.548 4.320 -0.040 0.000 0.251 55 K C -1.061 175.568 176.600 0.047 0.000 0.943 55 K CA -0.739 55.432 56.287 -0.192 0.000 0.794 55 K CB 1.030 33.369 32.500 -0.269 0.000 1.188 55 K HN 0.153 nan 8.250 nan 0.000 0.428 56 W N 4.090 125.399 121.300 0.015 0.000 4.435 56 W HA -0.263 4.374 4.660 -0.038 0.000 0.351 56 W C -0.126 176.400 176.519 0.011 0.000 1.319 56 W CA 0.479 57.838 57.345 0.023 0.000 0.791 56 W CB -1.770 27.688 29.460 -0.004 0.000 2.419 56 W HN 0.843 nan 8.180 nan 0.000 1.406 57 M N -1.801 117.893 119.600 0.156 0.000 2.762 57 M HA -0.255 4.201 4.480 -0.040 0.000 0.190 57 M C 1.392 177.749 176.300 0.096 0.000 0.586 57 M CA 2.369 57.732 55.300 0.104 0.000 0.620 57 M CB -2.555 30.107 32.600 0.103 0.000 2.269 57 M HN 1.066 nan 8.290 nan 0.000 0.563 58 G N -0.180 108.689 108.800 0.114 0.000 2.143 58 G HA2 -0.293 3.642 3.960 -0.040 0.000 0.249 58 G HA3 -0.293 3.642 3.960 -0.040 0.000 0.249 58 G C 0.590 175.534 174.900 0.074 0.000 0.981 58 G CA 0.613 45.762 45.100 0.082 0.000 0.665 58 G HN 0.552 nan 8.290 nan 0.000 0.528 59 K N 0.634 121.103 120.400 0.115 0.000 2.514 59 K HA 0.342 4.638 4.320 -0.040 0.000 0.207 59 K C 1.419 177.978 176.600 -0.068 0.000 1.035 59 K CA 0.052 56.355 56.287 0.026 0.000 1.113 59 K CB 0.983 33.498 32.500 0.026 0.000 0.846 59 K HN 0.405 nan 8.250 nan 0.000 0.491 60 G N 1.087 109.897 108.800 0.015 0.000 2.559 60 G HA2 0.100 4.035 3.960 -0.040 0.000 0.235 60 G HA3 0.100 4.035 3.960 -0.040 0.000 0.235 60 G C 0.668 175.394 174.900 -0.289 0.000 1.266 60 G CA -0.277 44.714 45.100 -0.181 0.000 0.847 60 G HN 0.124 nan 8.290 nan 0.000 0.583 61 V N 0.692 120.357 119.914 -0.415 0.000 2.915 61 V HA 0.298 4.394 4.120 -0.040 0.000 0.364 61 V C 1.675 177.638 176.094 -0.218 0.000 1.354 61 V CA -0.236 61.894 62.300 -0.284 0.000 1.213 61 V CB -0.489 31.160 31.823 -0.289 0.000 1.268 61 V HN 0.647 nan 8.190 nan 0.000 0.557 62 L N -0.319 120.791 121.223 -0.189 0.000 2.042 62 L HA -0.133 4.182 4.340 -0.040 0.000 0.210 62 L C 2.710 179.615 176.870 0.057 0.000 1.076 62 L CA 2.458 57.265 54.840 -0.055 0.000 0.749 62 L CB -0.790 41.291 42.059 0.036 0.000 0.893 62 L HN 0.524 nan 8.230 nan 0.000 0.432 63 H N -0.638 118.406 119.070 -0.044 0.000 2.326 63 H HA -0.107 4.424 4.556 -0.041 0.000 0.301 63 H C 2.385 177.679 175.328 -0.058 0.000 1.081 63 H CA 0.694 56.719 56.048 -0.038 0.000 1.334 63 H CB 0.088 29.834 29.762 -0.027 0.000 1.385 63 H HN 0.389 nan 8.280 nan 0.000 0.504 64 A N 0.820 123.671 122.820 0.051 0.000 1.883 64 A HA -0.168 4.128 4.320 -0.040 0.000 0.217 64 A C 2.637 180.187 177.584 -0.058 0.000 1.186 64 A CA 1.744 53.767 52.037 -0.025 0.000 0.624 64 A CB -0.933 18.026 19.000 -0.067 0.000 0.822 64 A HN 0.208 nan 8.150 nan 0.000 0.444 65 V N 0.158 120.023 119.914 -0.083 0.000 2.343 65 V HA -0.274 3.822 4.120 -0.040 0.000 0.247 65 V C 2.546 178.586 176.094 -0.089 0.000 1.051 65 V CA 2.408 64.635 62.300 -0.120 0.000 1.036 65 V CB -0.640 31.092 31.823 -0.152 0.000 0.654 65 V HN 0.682 nan 8.190 nan 0.000 0.451 66 K N 0.192 120.571 120.400 -0.035 0.000 2.097 66 K HA -0.200 4.095 4.320 -0.040 0.000 0.206 66 K C 1.904 178.491 176.600 -0.023 0.000 1.049 66 K CA 1.915 58.193 56.287 -0.016 0.000 0.933 66 K CB -0.231 32.281 32.500 0.019 0.000 0.717 66 K HN 0.605 nan 8.250 nan 0.000 0.442 67 N N -0.316 118.369 118.700 -0.026 0.000 2.166 67 N HA -0.145 4.570 4.740 -0.040 0.000 0.186 67 N C 1.659 177.150 175.510 -0.031 0.000 1.019 67 N CA 1.075 54.108 53.050 -0.029 0.000 0.856 67 N CB 0.113 38.581 38.487 -0.031 0.000 0.993 67 N HN -0.051 nan 8.380 nan 0.000 0.426 68 V N 1.580 121.462 119.914 -0.053 0.000 2.261 68 V HA -0.222 3.874 4.120 -0.040 0.000 0.246 68 V C 1.762 177.837 176.094 -0.033 0.000 1.047 68 V CA 1.575 63.839 62.300 -0.061 0.000 1.015 68 V CB -0.464 31.293 31.823 -0.109 0.000 0.642 68 V HN 0.403 nan 8.190 nan 0.000 0.446 69 N N -0.223 118.452 118.700 -0.043 0.000 2.333 69 N HA -0.081 4.635 4.740 -0.040 0.000 0.178 69 N C 1.404 176.932 175.510 0.031 0.000 1.018 69 N CA 1.234 54.279 53.050 -0.007 0.000 0.882 69 N CB -0.134 38.337 38.487 -0.027 0.000 0.984 69 N HN 0.467 nan 8.380 nan 0.000 0.434 70 D N -0.741 119.669 120.400 0.017 0.000 2.355 70 D HA 0.095 4.710 4.640 -0.040 0.000 0.206 70 D C 1.758 178.076 176.300 0.029 0.000 1.010 70 D CA 0.288 54.303 54.000 0.025 0.000 0.875 70 D CB 0.717 41.525 40.800 0.012 0.000 0.966 70 D HN -0.018 nan 8.370 nan 0.000 0.512 71 V N 0.039 119.968 119.914 0.025 0.000 2.870 71 V HA 0.109 4.205 4.120 -0.040 0.000 0.232 71 V C 2.265 178.401 176.094 0.070 0.000 1.161 71 V CA 0.056 62.375 62.300 0.031 0.000 1.204 71 V CB -0.056 31.768 31.823 0.002 0.000 1.003 71 V HN 0.006 nan 8.190 nan 0.000 0.499 72 I N 1.041 121.649 120.570 0.064 0.000 2.142 72 I HA -0.207 3.939 4.170 -0.040 0.000 0.240 72 I C 2.797 179.039 176.117 0.208 0.000 1.078 72 I CA 1.606 62.986 61.300 0.132 0.000 1.343 72 I CB -0.659 37.374 38.000 0.055 0.000 1.046 72 I HN 0.337 nan 8.210 nan 0.000 0.405 73 A N 1.779 124.673 122.820 0.123 0.000 1.863 73 A HA -0.210 4.086 4.320 -0.040 0.000 0.218 73 A C 0.078 177.772 177.584 0.184 0.000 1.233 73 A CA 2.501 54.623 52.037 0.141 0.000 0.655 73 A CB -2.254 16.806 19.000 0.099 0.000 0.839 73 A HN 0.294 nan 8.150 nan 0.000 0.454 74 P HA -0.038 nan 4.420 nan 0.000 0.217 74 P C 1.625 179.013 177.300 0.146 0.000 1.150 74 P CA 1.877 65.051 63.100 0.123 0.000 0.832 74 P CB -0.163 31.592 31.700 0.092 0.000 0.787 75 A N -1.477 121.469 122.820 0.210 0.000 1.930 75 A HA -0.147 4.148 4.320 -0.040 0.000 0.217 75 A C 2.103 179.844 177.584 0.261 0.000 1.175 75 A CA 1.103 53.313 52.037 0.289 0.000 0.627 75 A CB -1.742 17.504 19.000 0.410 0.000 0.815 75 A HN 0.123 nan 8.150 nan 0.000 0.443 76 F N 0.505 120.540 119.950 0.141 0.000 2.113 76 F HA -0.126 4.370 4.527 -0.052 0.000 0.297 76 F C 2.288 178.009 175.800 -0.132 0.000 1.103 76 F CA 1.864 59.802 58.000 -0.103 0.000 1.248 76 F CB -0.067 38.968 39.000 0.057 0.000 0.999 76 F HN 0.036 nan 8.300 nan 0.000 0.475 77 V N 0.313 120.317 119.914 0.150 0.000 2.332 77 V HA -0.330 3.766 4.120 -0.040 0.000 0.248 77 V C 2.312 178.373 176.094 -0.055 0.000 1.055 77 V CA 2.255 64.588 62.300 0.055 0.000 1.038 77 V CB -0.786 31.096 31.823 0.098 0.000 0.651 77 V HN 0.210 nan 8.190 nan 0.000 0.450 78 K N 0.682 121.059 120.400 -0.038 0.000 2.057 78 K HA -0.104 4.192 4.320 -0.040 0.000 0.207 78 K C 2.096 178.616 176.600 -0.134 0.000 1.049 78 K CA 1.621 57.875 56.287 -0.054 0.000 0.931 78 K CB -0.573 31.924 32.500 -0.004 0.000 0.714 78 K HN 0.425 nan 8.250 nan 0.000 0.440 79 A N 0.743 123.409 122.820 -0.256 0.000 1.897 79 A HA -0.102 4.194 4.320 -0.040 0.000 0.215 79 A C 0.852 178.213 177.584 -0.371 0.000 1.181 79 A CA 1.318 53.136 52.037 -0.364 0.000 0.620 79 A CB -0.540 18.049 19.000 -0.685 0.000 0.821 79 A HN 0.632 nan 8.150 nan 0.000 0.443 80 N N -1.389 117.038 118.700 -0.455 0.000 2.738 80 N HA -0.149 4.566 4.740 -0.040 0.000 0.249 80 N C -0.638 174.659 175.510 -0.355 0.000 1.047 80 N CA 0.587 53.424 53.050 -0.355 0.000 0.707 80 N CB -2.030 36.344 38.487 -0.188 0.000 0.937 80 N HN 0.469 nan 8.380 nan 0.000 0.545 81 I N 0.424 120.675 120.570 -0.531 0.000 2.710 81 I HA -0.061 4.085 4.170 -0.040 0.000 0.286 81 I C 1.030 177.014 176.117 -0.221 0.000 1.181 81 I CA -0.027 61.058 61.300 -0.359 0.000 1.430 81 I CB 0.171 37.926 38.000 -0.409 0.000 1.367 81 I HN 0.284 nan 8.210 nan 0.000 0.577 82 D N 5.539 125.863 120.400 -0.126 0.000 2.554 82 D HA -0.065 4.550 4.640 -0.040 0.000 0.251 82 D C 1.223 177.503 176.300 -0.033 0.000 1.213 82 D CA 0.077 54.037 54.000 -0.068 0.000 0.900 82 D CB 0.884 41.658 40.800 -0.043 0.000 1.135 82 D HN 0.366 nan 8.370 nan 0.000 0.522 83 V N 2.666 122.569 119.914 -0.018 0.000 2.568 83 V HA -0.225 3.871 4.120 -0.040 0.000 0.253 83 V C 2.034 178.145 176.094 0.028 0.000 1.072 83 V CA 1.278 63.592 62.300 0.024 0.000 1.084 83 V CB -0.598 31.221 31.823 -0.005 0.000 0.676 83 V HN 0.426 nan 8.190 nan 0.000 0.469 84 K N 0.331 120.732 120.400 0.001 0.000 2.209 84 K HA -0.101 4.195 4.320 -0.040 0.000 0.204 84 K C 1.009 177.675 176.600 0.110 0.000 1.048 84 K CA 1.188 57.505 56.287 0.050 0.000 0.940 84 K CB -0.210 32.298 32.500 0.014 0.000 0.729 84 K HN 0.491 nan 8.250 nan 0.000 0.451 85 D N 1.076 121.513 120.400 0.062 0.000 2.563 85 D HA -0.017 4.599 4.640 -0.040 0.000 0.222 85 D C 0.847 177.191 176.300 0.073 0.000 1.145 85 D CA 0.095 54.129 54.000 0.056 0.000 1.001 85 D CB 0.945 41.759 40.800 0.023 0.000 1.049 85 D HN -0.013 nan 8.370 nan 0.000 0.515 86 Q N 2.826 122.682 119.800 0.093 0.000 2.135 86 Q HA -0.174 4.142 4.340 -0.040 0.000 0.204 86 Q C 1.801 177.849 176.000 0.081 0.000 0.981 86 Q CA 1.505 57.368 55.803 0.099 0.000 0.856 86 Q CB 0.118 28.909 28.738 0.089 0.000 0.902 86 Q HN 0.328 nan 8.270 nan 0.000 0.425 87 K N -0.883 119.552 120.400 0.059 0.000 2.032 87 K HA -0.160 4.136 4.320 -0.040 0.000 0.209 87 K C 1.893 178.533 176.600 0.066 0.000 1.048 87 K CA 1.327 57.644 56.287 0.050 0.000 0.927 87 K CB -0.306 32.214 32.500 0.032 0.000 0.712 87 K HN 0.286 nan 8.250 nan 0.000 0.441 88 A N 0.672 123.529 122.820 0.062 0.000 1.902 88 A HA -0.105 4.190 4.320 -0.040 0.000 0.217 88 A C 2.254 179.913 177.584 0.124 0.000 1.181 88 A CA 1.505 53.584 52.037 0.071 0.000 0.623 88 A CB -0.652 18.367 19.000 0.031 0.000 0.818 88 A HN 0.170 nan 8.150 nan 0.000 0.443 89 V N 0.835 120.829 119.914 0.132 0.000 2.231 89 V HA -0.311 3.785 4.120 -0.040 0.000 0.248 89 V C 2.260 178.526 176.094 0.287 0.000 1.054 89 V CA 2.516 64.962 62.300 0.244 0.000 1.015 89 V CB -0.796 31.179 31.823 0.253 0.000 0.638 89 V HN 0.537 nan 8.190 nan 0.000 0.444 90 D N -0.586 119.919 120.400 0.175 0.000 2.144 90 D HA -0.152 4.464 4.640 -0.040 0.000 0.199 90 D C 1.918 178.287 176.300 0.115 0.000 0.984 90 D CA 1.234 55.309 54.000 0.125 0.000 0.834 90 D CB -0.431 40.411 40.800 0.070 0.000 0.955 90 D HN 0.412 nan 8.370 nan 0.000 0.465 91 D N 0.055 120.523 120.400 0.114 0.000 2.126 91 D HA -0.197 4.419 4.640 -0.040 0.000 0.190 91 D C 1.789 178.166 176.300 0.128 0.000 1.001 91 D CA 0.694 54.752 54.000 0.098 0.000 0.841 91 D CB -0.516 40.341 40.800 0.094 0.000 0.949 91 D HN 0.204 nan 8.370 nan 0.000 0.446 92 F N 0.881 120.863 119.950 0.054 0.000 2.075 92 F HA -0.123 4.382 4.527 -0.037 0.000 0.297 92 F C 2.217 178.065 175.800 0.081 0.000 1.113 92 F CA 1.195 59.234 58.000 0.065 0.000 1.218 92 F CB -0.445 38.604 39.000 0.082 0.000 0.984 92 F HN -0.080 nan 8.300 nan 0.000 0.472 93 L N 0.133 121.447 121.223 0.151 0.000 2.012 93 L HA -0.268 4.048 4.340 -0.040 0.000 0.210 93 L C 2.558 179.369 176.870 -0.097 0.000 1.073 93 L CA 1.648 56.489 54.840 0.003 0.000 0.748 93 L CB -0.773 41.347 42.059 0.102 0.000 0.891 93 L HN 0.221 nan 8.230 nan 0.000 0.431 94 I N -0.416 120.129 120.570 -0.042 0.000 2.286 94 I HA -0.289 3.857 4.170 -0.040 0.000 0.248 94 I C 2.797 178.862 176.117 -0.088 0.000 1.115 94 I CA 1.576 62.844 61.300 -0.052 0.000 1.392 94 I CB -0.232 37.754 38.000 -0.022 0.000 1.065 94 I HN 0.385 nan 8.210 nan 0.000 0.418 95 S N 0.838 116.469 115.700 -0.116 0.000 2.383 95 S HA -0.155 4.290 4.470 -0.040 0.000 0.227 95 S C 2.023 176.510 174.600 -0.189 0.000 1.026 95 S CA 0.586 58.708 58.200 -0.130 0.000 0.981 95 S CB -0.623 62.511 63.200 -0.111 0.000 0.818 95 S HN 0.278 nan 8.310 nan 0.000 0.472 96 L N 2.540 123.574 121.223 -0.317 0.000 2.079 96 L HA -0.066 4.249 4.340 -0.040 0.000 0.210 96 L C 2.180 178.951 176.870 -0.165 0.000 1.081 96 L CA 2.328 56.983 54.840 -0.308 0.000 0.752 96 L CB -1.000 40.800 42.059 -0.432 0.000 0.896 96 L HN 0.548 nan 8.230 nan 0.000 0.433 97 D N -1.596 118.726 120.400 -0.131 0.000 2.110 97 D HA 0.012 4.628 4.640 -0.040 0.000 0.202 97 D C 1.594 177.853 176.300 -0.069 0.000 0.975 97 D CA 1.273 55.222 54.000 -0.085 0.000 0.839 97 D CB 0.005 40.763 40.800 -0.069 0.000 0.996 97 D HN 0.351 nan 8.370 nan 0.000 0.464 98 G N -0.012 108.747 108.800 -0.068 0.000 2.148 98 G HA2 -0.240 3.695 3.960 -0.040 0.000 0.254 98 G HA3 -0.240 3.695 3.960 -0.040 0.000 0.254 98 G C 0.382 175.258 174.900 -0.040 0.000 0.981 98 G CA 0.951 46.018 45.100 -0.054 0.000 0.670 98 G HN 0.780 nan 8.290 nan 0.000 0.528 99 T N -3.886 110.646 114.554 -0.037 0.000 2.924 99 T HA 0.845 5.171 4.350 -0.040 0.000 0.291 99 T C 1.385 176.070 174.700 -0.024 0.000 1.045 99 T CA 0.295 62.379 62.100 -0.027 0.000 1.015 99 T CB 1.911 70.765 68.868 -0.024 0.000 1.103 99 T HN 1.339 nan 8.240 nan 0.000 0.496 100 A N 2.190 124.999 122.820 -0.017 0.000 1.858 100 A HA -0.074 4.221 4.320 -0.040 0.000 0.216 100 A C 1.862 179.439 177.584 -0.011 0.000 1.190 100 A CA 1.803 53.831 52.037 -0.014 0.000 0.617 100 A CB -1.020 17.974 19.000 -0.009 0.000 0.827 100 A HN 0.949 nan 8.150 nan 0.000 0.443 101 N N -1.350 117.346 118.700 -0.007 0.000 2.268 101 N HA 0.088 4.803 4.740 -0.040 0.000 0.204 101 N C -0.165 175.338 175.510 -0.012 0.000 1.124 101 N CA 0.396 53.445 53.050 -0.003 0.000 0.838 101 N CB -0.185 38.306 38.487 0.007 0.000 0.994 101 N HN 0.473 nan 8.380 nan 0.000 0.489 102 K N -0.347 120.041 120.400 -0.020 0.000 3.096 102 K HA -0.167 4.129 4.320 -0.040 0.000 0.266 102 K C 0.205 176.790 176.600 -0.025 0.000 1.043 102 K CA 0.792 57.063 56.287 -0.027 0.000 0.758 102 K CB -1.856 30.626 32.500 -0.029 0.000 1.260 102 K HN 0.563 nan 8.250 nan 0.000 0.481 103 S N -1.192 114.496 115.700 -0.021 0.000 2.548 103 S HA 0.001 4.447 4.470 -0.040 0.000 0.215 103 S C 1.546 176.135 174.600 -0.019 0.000 0.976 103 S CA 0.425 58.615 58.200 -0.016 0.000 0.908 103 S CB 0.444 63.638 63.200 -0.011 0.000 0.781 103 S HN 0.446 nan 8.310 nan 0.000 0.519 104 K N 1.450 121.834 120.400 -0.027 0.000 2.044 104 K HA 0.269 4.564 4.320 -0.040 0.000 0.204 104 K C 1.802 178.382 176.600 -0.033 0.000 1.045 104 K CA 0.935 57.203 56.287 -0.031 0.000 0.951 104 K CB -0.178 32.299 32.500 -0.037 0.000 0.738 104 K HN 0.357 nan 8.250 nan 0.000 0.443 105 L N -0.377 120.823 121.223 -0.038 0.000 2.298 105 L HA 0.280 4.596 4.340 -0.040 0.000 0.209 105 L C 0.570 177.420 176.870 -0.033 0.000 1.084 105 L CA 0.193 55.010 54.840 -0.039 0.000 0.816 105 L CB -0.035 41.995 42.059 -0.048 0.000 0.967 105 L HN 0.491 nan 8.230 nan 0.000 0.460 106 G N -0.483 108.297 108.800 -0.033 0.000 2.907 106 G HA2 -0.050 3.886 3.960 -0.040 0.000 0.686 106 G HA3 -0.050 3.886 3.960 -0.040 0.000 0.686 106 G C 0.499 175.373 174.900 -0.043 0.000 1.115 106 G CA -0.332 44.749 45.100 -0.033 0.000 0.760 106 G HN 0.166 nan 8.290 nan 0.000 0.620 107 A N 1.675 124.471 122.820 -0.041 0.000 1.972 107 A HA -0.070 4.226 4.320 -0.040 0.000 0.219 107 A C 2.165 179.713 177.584 -0.060 0.000 1.169 107 A CA 2.217 54.226 52.037 -0.047 0.000 0.635 107 A CB -0.365 18.611 19.000 -0.039 0.000 0.810 107 A HN 1.648 nan 8.150 nan 0.000 0.446 108 N N 0.086 118.748 118.700 -0.064 0.000 2.461 108 N HA 0.209 4.925 4.740 -0.040 0.000 0.188 108 N C 1.103 176.560 175.510 -0.089 0.000 1.134 108 N CA 1.073 54.076 53.050 -0.080 0.000 0.878 108 N CB -0.268 38.168 38.487 -0.085 0.000 0.972 108 N HN 0.366 nan 8.380 nan 0.000 0.456 109 A N 0.571 123.344 122.820 -0.078 0.000 1.956 109 A HA 0.304 4.600 4.320 -0.040 0.000 0.212 109 A C 2.130 179.660 177.584 -0.089 0.000 1.188 109 A CA 0.133 52.120 52.037 -0.083 0.000 0.675 109 A CB -0.212 18.748 19.000 -0.066 0.000 0.845 109 A HN 0.181 nan 8.150 nan 0.000 0.455 110 I N -0.732 119.791 120.570 -0.079 0.000 2.480 110 I HA -0.092 4.053 4.170 -0.040 0.000 0.251 110 I C 2.263 178.322 176.117 -0.095 0.000 1.124 110 I CA 0.518 61.771 61.300 -0.078 0.000 1.444 110 I CB 0.017 37.982 38.000 -0.058 0.000 1.098 110 I HN 0.354 nan 8.210 nan 0.000 0.428 111 L N 0.946 122.111 121.223 -0.097 0.000 2.046 111 L HA -0.091 4.225 4.340 -0.040 0.000 0.208 111 L C 2.327 179.108 176.870 -0.149 0.000 1.077 111 L CA 2.185 56.955 54.840 -0.117 0.000 0.747 111 L CB -1.165 40.828 42.059 -0.111 0.000 0.896 111 L HN 0.213 nan 8.230 nan 0.000 0.432 112 G N -1.114 107.603 108.800 -0.139 0.000 2.440 112 G HA2 -0.218 3.718 3.960 -0.040 0.000 0.218 112 G HA3 -0.218 3.718 3.960 -0.040 0.000 0.218 112 G C 1.485 176.295 174.900 -0.150 0.000 1.154 112 G CA 1.183 46.199 45.100 -0.140 0.000 0.767 112 G HN 0.354 nan 8.290 nan 0.000 0.552 113 V N 0.699 120.509 119.914 -0.173 0.000 2.358 113 V HA -0.158 3.938 4.120 -0.040 0.000 0.246 113 V C 2.970 178.943 176.094 -0.202 0.000 1.047 113 V CA 2.079 64.231 62.300 -0.246 0.000 1.035 113 V CB -0.470 31.133 31.823 -0.367 0.000 0.658 113 V HN 0.481 nan 8.190 nan 0.000 0.452 114 S N -0.070 115.543 115.700 -0.146 0.000 2.359 114 S HA -0.162 4.284 4.470 -0.040 0.000 0.224 114 S C 1.939 176.473 174.600 -0.111 0.000 1.035 114 S CA 1.810 59.956 58.200 -0.090 0.000 1.018 114 S CB -0.309 62.844 63.200 -0.079 0.000 0.876 114 S HN 0.519 nan 8.310 nan 0.000 0.448 115 L N 0.813 121.911 121.223 -0.209 0.000 2.109 115 L HA 0.020 4.336 4.340 -0.040 0.000 0.207 115 L C 2.980 179.774 176.870 -0.127 0.000 1.086 115 L CA 1.115 55.756 54.840 -0.333 0.000 0.760 115 L CB -0.779 40.925 42.059 -0.591 0.000 0.910 115 L HN 0.417 nan 8.230 nan 0.000 0.437 116 A N 0.266 123.034 122.820 -0.086 0.000 1.930 116 A HA -0.120 4.176 4.320 -0.040 0.000 0.217 116 A C 2.557 180.135 177.584 -0.011 0.000 1.175 116 A CA 1.542 53.578 52.037 -0.002 0.000 0.627 116 A CB -0.566 18.438 19.000 0.008 0.000 0.815 116 A HN 0.382 nan 8.150 nan 0.000 0.443 117 A N 0.477 123.285 122.820 -0.021 0.000 1.908 117 A HA -0.143 4.153 4.320 -0.040 0.000 0.218 117 A C 2.534 180.113 177.584 -0.008 0.000 1.181 117 A CA 2.493 54.539 52.037 0.016 0.000 0.627 117 A CB -0.975 18.082 19.000 0.095 0.000 0.818 117 A HN 1.027 nan 8.150 nan 0.000 0.445 118 S N -0.315 115.421 115.700 0.062 0.000 2.406 118 S HA -0.139 4.307 4.470 -0.040 0.000 0.228 118 S C 2.000 176.638 174.600 0.063 0.000 1.020 118 S CA 0.994 59.299 58.200 0.174 0.000 0.965 118 S CB -0.453 62.936 63.200 0.315 0.000 0.798 118 S HN 0.616 nan 8.310 nan 0.000 0.488 119 R N 1.460 121.968 120.500 0.013 0.000 2.081 119 R HA 0.071 4.387 4.340 -0.040 0.000 0.235 119 R C 2.782 178.716 176.300 -0.611 0.000 1.131 119 R CA 1.303 57.335 56.100 -0.113 0.000 0.960 119 R CB -0.854 29.481 30.300 0.058 0.000 0.856 119 R HN 0.582 nan 8.270 nan 0.000 0.436 120 A N 1.471 123.786 122.820 -0.842 0.000 1.902 120 A HA -0.112 4.184 4.320 -0.040 0.000 0.217 120 A C 2.413 179.601 177.584 -0.661 0.000 1.181 120 A CA 1.667 52.944 52.037 -1.268 0.000 0.623 120 A CB -0.609 18.020 19.000 -0.619 0.000 0.818 120 A HN 0.393 nan 8.150 nan 0.000 0.443 121 A N 0.006 122.555 122.820 -0.451 0.000 1.883 121 A HA 0.099 4.395 4.320 -0.040 0.000 0.217 121 A C 2.542 179.777 177.584 -0.582 0.000 1.186 121 A CA 2.347 54.095 52.037 -0.482 0.000 0.624 121 A CB -1.162 17.500 19.000 -0.564 0.000 0.822 121 A HN 1.136 nan 8.150 nan 0.000 0.444 122 A N -0.214 122.249 122.820 -0.596 0.000 1.908 122 A HA 0.089 4.385 4.320 -0.040 0.000 0.218 122 A C 2.520 179.968 177.584 -0.227 0.000 1.181 122 A CA 2.401 54.216 52.037 -0.369 0.000 0.627 122 A CB -1.067 17.825 19.000 -0.180 0.000 0.818 122 A HN 1.115 nan 8.150 nan 0.000 0.445 123 A N -0.347 122.334 122.820 -0.231 0.000 1.877 123 A HA -0.193 4.103 4.320 -0.040 0.000 0.216 123 A C 2.039 179.585 177.584 -0.062 0.000 1.186 123 A CA 1.852 53.846 52.037 -0.071 0.000 0.620 123 A CB -0.669 18.382 19.000 0.085 0.000 0.822 123 A HN 0.693 nan 8.150 nan 0.000 0.443 124 E N -0.007 120.120 120.200 -0.123 0.000 2.097 124 E HA -0.265 4.061 4.350 -0.040 0.000 0.196 124 E C 1.713 178.269 176.600 -0.074 0.000 1.000 124 E CA 1.753 58.105 56.400 -0.081 0.000 0.804 124 E CB -0.127 29.508 29.700 -0.109 0.000 0.740 124 E HN 0.617 nan 8.360 nan 0.000 0.454 125 K N -0.222 120.111 120.400 -0.113 0.000 2.418 125 K HA 0.051 4.346 4.320 -0.040 0.000 0.195 125 K C 0.090 176.659 176.600 -0.052 0.000 1.035 125 K CA 0.553 56.793 56.287 -0.079 0.000 1.003 125 K CB 0.108 32.551 32.500 -0.095 0.000 0.793 125 K HN 0.194 nan 8.250 nan 0.000 0.494 126 N N 0.023 118.692 118.700 -0.051 0.000 2.783 126 N HA -0.152 4.564 4.740 -0.040 0.000 0.247 126 N C -1.383 174.101 175.510 -0.042 0.000 1.089 126 N CA 0.493 53.525 53.050 -0.031 0.000 0.690 126 N CB -0.782 37.696 38.487 -0.016 0.000 0.991 126 N HN 0.102 nan 8.380 nan 0.000 0.552 127 V N -3.864 116.008 119.914 -0.069 0.000 3.007 127 V HA 0.835 4.931 4.120 -0.040 0.000 0.311 127 V C -2.452 173.547 176.094 -0.159 0.000 1.120 127 V CA -2.068 60.174 62.300 -0.098 0.000 0.980 127 V CB 2.080 33.858 31.823 -0.074 0.000 1.033 127 V HN -0.201 nan 8.190 nan 0.000 0.429 128 P HA 0.121 nan 4.420 nan 0.000 0.267 128 P C 0.699 177.752 177.300 -0.412 0.000 1.201 128 P CA -0.118 62.718 63.100 -0.440 0.000 0.775 128 P CB 0.568 31.679 31.700 -0.982 0.000 0.854 129 L N 3.752 124.826 121.223 -0.250 0.000 2.042 129 L HA -0.219 4.097 4.340 -0.040 0.000 0.210 129 L C 2.198 178.997 176.870 -0.119 0.000 1.076 129 L CA 1.915 56.690 54.840 -0.107 0.000 0.749 129 L CB -1.633 40.400 42.059 -0.043 0.000 0.893 129 L HN 0.499 nan 8.230 nan 0.000 0.432 130 Y N -1.201 119.057 120.300 -0.070 0.000 2.274 130 Y HA -0.177 4.362 4.550 -0.019 0.000 0.290 130 Y C 2.432 178.354 175.900 0.036 0.000 1.145 130 Y CA 1.398 59.453 58.100 -0.075 0.000 1.203 130 Y CB -1.146 37.225 38.460 -0.148 0.000 0.984 130 Y HN 0.146 nan 8.280 nan 0.000 0.533 131 K N 0.597 120.816 120.400 -0.301 0.000 2.026 131 K HA -0.252 4.044 4.320 -0.040 0.000 0.208 131 K C 2.123 178.762 176.600 0.065 0.000 1.048 131 K CA 2.096 58.381 56.287 -0.004 0.000 0.929 131 K CB -0.957 31.453 32.500 -0.149 0.000 0.713 131 K HN 0.573 nan 8.250 nan 0.000 0.439 132 H N 0.034 119.059 119.070 -0.075 0.000 2.387 132 H HA 0.035 4.603 4.556 0.020 0.000 0.299 132 H C 1.660 176.994 175.328 0.010 0.000 1.090 132 H CA 2.084 58.113 56.048 -0.032 0.000 1.332 132 H CB -0.129 29.602 29.762 -0.052 0.000 1.386 132 H HN 0.212 nan 8.280 nan 0.000 0.516 133 L N -0.432 120.732 121.223 -0.099 0.000 2.141 133 L HA -0.057 4.259 4.340 -0.040 0.000 0.209 133 L C 2.847 179.690 176.870 -0.045 0.000 1.094 133 L CA 0.791 55.562 54.840 -0.114 0.000 0.763 133 L CB -0.707 41.323 42.059 -0.049 0.000 0.908 133 L HN 0.405 nan 8.230 nan 0.000 0.437 134 A N 0.468 123.313 122.820 0.043 0.000 1.865 134 A HA -0.257 4.039 4.320 -0.040 0.000 0.217 134 A C 1.932 179.513 177.584 -0.005 0.000 1.191 134 A CA 2.152 54.227 52.037 0.062 0.000 0.623 134 A CB -0.602 18.491 19.000 0.155 0.000 0.826 134 A HN 0.363 nan 8.150 nan 0.000 0.444 135 D N 0.199 120.584 120.400 -0.025 0.000 2.106 135 D HA -0.163 4.453 4.640 -0.040 0.000 0.191 135 D C 1.940 178.193 176.300 -0.079 0.000 0.997 135 D CA 1.207 55.183 54.000 -0.041 0.000 0.834 135 D CB -0.568 40.227 40.800 -0.009 0.000 0.956 135 D HN 0.435 nan 8.370 nan 0.000 0.448 136 L N 0.826 121.944 121.223 -0.175 0.000 2.129 136 L HA -0.178 4.138 4.340 -0.040 0.000 0.212 136 L C 2.180 179.015 176.870 -0.058 0.000 1.087 136 L CA 1.594 56.343 54.840 -0.151 0.000 0.757 136 L CB -0.403 41.519 42.059 -0.228 0.000 0.896 136 L HN 0.120 nan 8.230 nan 0.000 0.434 137 S N -2.054 113.626 115.700 -0.033 0.000 2.540 137 S HA 0.079 4.525 4.470 -0.040 0.000 0.218 137 S C 0.711 175.317 174.600 0.010 0.000 0.977 137 S CA -0.429 57.776 58.200 0.009 0.000 0.918 137 S CB 0.169 63.395 63.200 0.043 0.000 0.806 137 S HN 0.333 nan 8.310 nan 0.000 0.496 138 K N 1.135 121.529 120.400 -0.009 0.000 3.096 138 K HA -0.122 4.174 4.320 -0.040 0.000 0.266 138 K C -0.704 175.883 176.600 -0.021 0.000 1.043 138 K CA 0.608 56.887 56.287 -0.014 0.000 0.758 138 K CB -2.444 30.050 32.500 -0.010 0.000 1.260 138 K HN 0.422 nan 8.250 nan 0.000 0.481 139 S N 0.747 116.433 115.700 -0.023 0.000 2.585 139 S HA 0.241 4.687 4.470 -0.040 0.000 0.277 139 S C 0.205 174.750 174.600 -0.091 0.000 1.241 139 S CA -1.004 57.169 58.200 -0.045 0.000 1.041 139 S CB 1.646 64.839 63.200 -0.012 0.000 0.987 139 S HN 0.328 nan 8.310 nan 0.000 0.512 140 K N 1.002 121.328 120.400 -0.123 0.000 2.382 140 K HA 0.115 4.411 4.320 -0.040 0.000 0.275 140 K C 0.345 176.766 176.600 -0.298 0.000 1.009 140 K CA 0.148 56.335 56.287 -0.166 0.000 0.970 140 K CB 0.241 32.656 32.500 -0.142 0.000 0.934 140 K HN 0.696 nan 8.250 nan 0.000 0.479 141 T N -0.427 113.898 114.554 -0.383 0.000 3.331 141 T HA 0.164 4.490 4.350 -0.040 0.000 0.282 141 T C -0.555 173.841 174.700 -0.507 0.000 1.010 141 T CA -0.337 61.280 62.100 -0.806 0.000 0.928 141 T CB -0.340 68.086 68.868 -0.736 0.000 1.154 141 T HN 0.459 nan 8.240 nan 0.000 0.516 142 S N 0.710 116.246 115.700 -0.273 0.000 2.592 142 S HA 0.484 4.929 4.470 -0.040 0.000 0.151 142 S C -3.065 171.488 174.600 -0.079 0.000 1.280 142 S CA -0.931 57.194 58.200 -0.124 0.000 1.187 142 S CB 1.075 64.225 63.200 -0.084 0.000 1.471 142 S HN 0.257 nan 8.310 nan 0.000 0.409 143 P HA 0.452 nan 4.420 nan 0.000 0.281 143 P C -0.601 176.644 177.300 -0.093 0.000 1.281 143 P CA -0.621 62.463 63.100 -0.027 0.000 0.811 143 P CB 0.523 32.245 31.700 0.038 0.000 1.154 144 Y N -1.119 119.182 120.300 0.001 0.000 2.426 144 Y HA 0.193 4.717 4.550 -0.043 0.000 0.344 144 Y C 0.861 176.747 175.900 -0.023 0.000 1.256 144 Y CA 0.252 58.342 58.100 -0.015 0.000 1.451 144 Y CB 0.300 38.737 38.460 -0.038 0.000 1.342 144 Y HN -0.062 nan 8.280 nan 0.000 0.600 145 V N 4.611 124.608 119.914 0.137 0.000 2.409 145 V HA 0.285 4.381 4.120 -0.040 0.000 0.291 145 V C -0.306 175.819 176.094 0.052 0.000 1.020 145 V CA -0.967 61.374 62.300 0.068 0.000 0.848 145 V CB 1.110 32.943 31.823 0.016 0.000 0.990 145 V HN 0.503 nan 8.190 nan 0.000 0.430 146 L N 7.919 129.177 121.223 0.058 0.000 2.350 146 L HA 0.476 4.792 4.340 -0.040 0.000 0.275 146 L C -2.103 174.802 176.870 0.058 0.000 1.099 146 L CA -1.594 53.277 54.840 0.052 0.000 0.808 146 L CB 1.302 43.451 42.059 0.150 0.000 1.149 146 L HN 0.412 nan 8.230 nan 0.000 0.442 147 P HA 0.115 nan 4.420 nan 0.000 0.284 147 P C -0.625 176.814 177.300 0.231 0.000 1.253 147 P CA -0.383 62.780 63.100 0.104 0.000 0.800 147 P CB 1.307 33.072 31.700 0.108 0.000 0.961 148 V N 5.355 125.305 119.914 0.060 0.000 2.485 148 V HA 0.090 4.186 4.120 -0.040 0.000 0.287 148 V C -1.641 174.625 176.094 0.286 0.000 1.022 148 V CA -1.077 61.314 62.300 0.151 0.000 1.067 148 V CB 0.065 31.855 31.823 -0.054 0.000 0.967 148 V HN 0.580 nan 8.190 nan 0.000 0.479 149 P HA 0.225 nan 4.420 nan 0.000 0.282 149 P C -0.909 176.428 177.300 0.062 0.000 1.274 149 P CA -0.252 62.978 63.100 0.217 0.000 0.770 149 P CB 0.364 32.140 31.700 0.126 0.000 0.867 150 F N 3.718 123.649 119.950 -0.032 0.000 2.375 150 F HA 0.280 4.782 4.527 -0.041 0.000 0.362 150 F C 0.750 176.521 175.800 -0.047 0.000 1.129 150 F CA -0.298 57.667 58.000 -0.059 0.000 1.154 150 F CB 0.365 39.326 39.000 -0.066 0.000 1.205 150 F HN 0.068 nan 8.300 nan 0.000 0.513 151 L N 3.866 125.111 121.223 0.038 0.000 2.262 151 L HA 0.281 4.597 4.340 -0.040 0.000 0.288 151 L C 0.677 177.582 176.870 0.058 0.000 1.035 151 L CA -0.295 54.551 54.840 0.009 0.000 0.820 151 L CB 0.675 42.699 42.059 -0.058 0.000 1.204 151 L HN 0.547 nan 8.230 nan 0.000 0.424 152 N N 2.831 121.585 118.700 0.089 0.000 2.744 152 N HA 0.033 4.749 4.740 -0.040 0.000 0.290 152 N C 1.069 176.667 175.510 0.146 0.000 1.206 152 N CA -0.385 52.751 53.050 0.144 0.000 1.119 152 N CB 0.660 39.262 38.487 0.192 0.000 1.449 152 N HN 0.624 nan 8.380 nan 0.000 0.514 153 V N 1.323 121.336 119.914 0.165 0.000 3.541 153 V HA 0.217 4.313 4.120 -0.040 0.000 0.267 153 V C 0.532 176.767 176.094 0.235 0.000 1.213 153 V CA 0.473 62.918 62.300 0.242 0.000 1.149 153 V CB -0.278 31.706 31.823 0.268 0.000 0.822 153 V HN 0.428 nan 8.190 nan 0.000 0.462 154 L N 1.784 123.131 121.223 0.207 0.000 2.446 154 L HA 0.547 4.862 4.340 -0.040 0.000 0.268 154 L C -0.915 176.104 176.870 0.249 0.000 0.975 154 L CA -0.273 54.663 54.840 0.161 0.000 0.848 154 L CB 1.540 43.619 42.059 0.033 0.000 1.225 154 L HN 0.252 nan 8.230 nan 0.000 0.410 155 N N 2.931 121.746 118.700 0.192 0.000 2.438 155 N HA 0.659 5.375 4.740 -0.040 0.000 0.282 155 N C -0.166 175.456 175.510 0.188 0.000 1.037 155 N CA -0.391 52.790 53.050 0.218 0.000 0.942 155 N CB 1.939 40.544 38.487 0.196 0.000 1.136 155 N HN 0.650 nan 8.380 nan 0.000 0.481 156 G N 0.164 109.093 108.800 0.215 0.000 3.247 156 G HA2 0.710 4.645 3.960 -0.040 0.000 0.226 156 G HA3 0.710 4.645 3.960 -0.040 0.000 0.226 156 G C 0.259 175.235 174.900 0.126 0.000 1.220 156 G CA -0.155 45.041 45.100 0.159 0.000 0.875 156 G HN 0.762 nan 8.290 nan 0.000 0.606 157 G N -0.355 108.526 108.800 0.136 0.000 2.594 157 G HA2 -0.237 3.698 3.960 -0.040 0.000 0.297 157 G HA3 -0.237 3.698 3.960 -0.040 0.000 0.297 157 G C 1.230 176.242 174.900 0.187 0.000 1.273 157 G CA 0.843 46.085 45.100 0.237 0.000 0.974 157 G HN 1.486 nan 8.290 nan 0.000 0.552 158 S N 0.341 116.147 115.700 0.177 0.000 2.720 158 S HA 0.147 4.592 4.470 -0.040 0.000 0.222 158 S C 1.228 175.981 174.600 0.253 0.000 0.958 158 S CA 1.041 59.355 58.200 0.191 0.000 0.943 158 S CB -0.259 63.047 63.200 0.176 0.000 0.779 158 S HN 0.571 nan 8.310 nan 0.000 0.526 159 H N 0.198 119.322 119.070 0.091 0.000 2.705 159 H HA 0.523 5.055 4.556 -0.040 0.000 0.269 159 H C 0.435 175.796 175.328 0.055 0.000 0.998 159 H CA -0.094 55.992 56.048 0.062 0.000 1.193 159 H CB 0.619 30.418 29.762 0.062 0.000 1.485 159 H HN 0.337 nan 8.280 nan 0.000 0.521 160 A N 0.612 123.531 122.820 0.165 0.000 2.555 160 A HA 0.481 4.776 4.320 -0.040 0.000 0.297 160 A C -0.124 177.486 177.584 0.044 0.000 1.060 160 A CA -0.339 51.755 52.037 0.094 0.000 0.710 160 A CB 0.800 19.857 19.000 0.094 0.000 1.282 160 A HN 0.225 nan 8.150 nan 0.000 0.399 161 G N 0.433 109.247 108.800 0.024 0.000 2.343 161 G HA2 0.655 4.591 3.960 -0.040 0.000 0.254 161 G HA3 0.655 4.591 3.960 -0.040 0.000 0.254 161 G C 0.479 175.363 174.900 -0.027 0.000 1.277 161 G CA 0.772 45.869 45.100 -0.005 0.000 0.909 161 G HN 2.188 nan 8.290 nan 0.000 0.502 162 G N 0.048 108.814 108.800 -0.057 0.000 2.368 162 G HA2 0.521 4.457 3.960 -0.040 0.000 0.302 162 G HA3 0.521 4.457 3.960 -0.040 0.000 0.302 162 G C 0.429 175.260 174.900 -0.115 0.000 1.329 162 G CA 0.011 45.065 45.100 -0.077 0.000 0.935 162 G HN 1.325 nan 8.290 nan 0.000 0.590 163 A N -0.901 121.848 122.820 -0.119 0.000 2.021 163 A HA 0.521 4.817 4.320 -0.040 0.000 0.216 163 A C 1.361 178.853 177.584 -0.153 0.000 1.163 163 A CA 1.018 52.969 52.037 -0.143 0.000 0.676 163 A CB -0.248 18.686 19.000 -0.110 0.000 0.818 163 A HN 1.523 nan 8.150 nan 0.000 0.453 164 L N 0.653 121.811 121.223 -0.108 0.000 2.584 164 L HA 0.209 4.525 4.340 -0.040 0.000 0.272 164 L C 1.387 178.246 176.870 -0.018 0.000 1.195 164 L CA 0.466 55.275 54.840 -0.051 0.000 0.920 164 L CB 0.322 42.373 42.059 -0.013 0.000 1.173 164 L HN 0.290 nan 8.230 nan 0.000 0.489 165 A N 5.943 128.753 122.820 -0.015 0.000 1.843 165 A HA 0.100 4.396 4.320 -0.040 0.000 0.213 165 A C 0.974 178.663 177.584 0.175 0.000 1.202 165 A CA 0.357 52.428 52.037 0.056 0.000 0.607 165 A CB -0.519 18.340 19.000 -0.234 0.000 0.847 165 A HN 0.624 nan 8.150 nan 0.000 0.445 166 L N 0.484 121.755 121.223 0.080 0.000 2.514 166 L HA -0.069 4.247 4.340 -0.040 0.000 0.280 166 L C 1.646 178.550 176.870 0.055 0.000 1.223 166 L CA 0.250 55.121 54.840 0.052 0.000 0.864 166 L CB 0.407 42.399 42.059 -0.111 0.000 1.118 166 L HN 0.652 nan 8.230 nan 0.000 0.494 167 Q N 2.018 121.794 119.800 -0.041 0.000 2.089 167 Q HA 0.025 4.341 4.340 -0.040 0.000 0.195 167 Q C -0.284 175.701 176.000 -0.025 0.000 0.963 167 Q CA 0.915 56.683 55.803 -0.058 0.000 0.834 167 Q CB 0.525 29.151 28.738 -0.187 0.000 0.906 167 Q HN 0.669 nan 8.270 nan 0.000 0.452 168 E N -0.239 119.876 120.200 -0.142 0.000 2.246 168 E HA 0.310 4.636 4.350 -0.040 0.000 0.266 168 E C -1.611 174.835 176.600 -0.257 0.000 0.880 168 E CA -0.440 55.935 56.400 -0.040 0.000 0.762 168 E CB 1.615 31.330 29.700 0.025 0.000 1.180 168 E HN 0.074 nan 8.360 nan 0.000 0.416 169 F N 2.880 122.855 119.950 0.041 0.000 2.347 169 F HA 0.398 4.901 4.527 -0.040 0.000 0.366 169 F C 0.092 175.916 175.800 0.040 0.000 1.107 169 F CA -0.623 57.388 58.000 0.019 0.000 1.058 169 F CB 0.823 39.815 39.000 -0.013 0.000 1.236 169 F HN 0.194 nan 8.300 nan 0.000 0.456 170 M N 5.141 124.831 119.600 0.150 0.000 2.423 170 M HA 0.589 5.045 4.480 -0.040 0.000 0.335 170 M C -0.321 176.016 176.300 0.062 0.000 1.177 170 M CA -0.863 54.513 55.300 0.126 0.000 1.038 170 M CB 2.168 34.877 32.600 0.181 0.000 1.641 170 M HN 0.456 nan 8.290 nan 0.000 0.455 171 I N -0.233 120.337 120.570 -0.000 0.000 2.460 171 I HA 0.896 5.042 4.170 -0.040 0.000 0.298 171 I C -0.685 175.274 176.117 -0.264 0.000 0.989 171 I CA -0.848 60.395 61.300 -0.094 0.000 1.173 171 I CB 1.817 39.788 38.000 -0.049 0.000 1.338 171 I HN 0.720 nan 8.210 nan 0.000 0.456 172 A N 5.777 128.347 122.820 -0.417 0.000 2.483 172 A HA 0.675 4.971 4.320 -0.040 0.000 0.308 172 A C -2.614 174.727 177.584 -0.406 0.000 1.291 172 A CA -1.501 50.115 52.037 -0.702 0.000 0.774 172 A CB 0.453 18.518 19.000 -1.558 0.000 1.134 172 A HN 0.597 nan 8.150 nan 0.000 0.471 173 P HA 0.062 nan 4.420 nan 0.000 0.235 173 P C 1.229 178.521 177.300 -0.014 0.000 1.765 173 P CA 0.396 63.412 63.100 -0.140 0.000 1.034 173 P CB -0.198 31.402 31.700 -0.166 0.000 1.984 174 T N -2.970 111.554 114.554 -0.049 0.000 3.035 174 T HA -0.056 4.270 4.350 -0.040 0.000 0.268 174 T C 1.931 176.729 174.700 0.164 0.000 1.109 174 T CA 1.127 63.264 62.100 0.062 0.000 1.119 174 T CB -0.682 68.198 68.868 0.019 0.000 0.900 174 T HN 0.244 nan 8.240 nan 0.000 0.503 175 G N 0.925 109.779 108.800 0.090 0.000 2.920 175 G HA2 0.471 4.407 3.960 -0.040 0.000 0.208 175 G HA3 0.471 4.407 3.960 -0.040 0.000 0.208 175 G C 0.638 175.580 174.900 0.071 0.000 1.159 175 G CA 0.056 45.206 45.100 0.083 0.000 0.784 175 G HN 0.837 nan 8.290 nan 0.000 0.535 176 A N 0.150 123.006 122.820 0.061 0.000 2.386 176 A HA 0.523 4.819 4.320 -0.040 0.000 0.246 176 A C 1.301 178.851 177.584 -0.057 0.000 1.089 176 A CA -0.102 51.877 52.037 -0.097 0.000 0.790 176 A CB 0.595 19.398 19.000 -0.328 0.000 1.042 176 A HN 0.221 nan 8.150 nan 0.000 0.497 177 K N -0.449 119.845 120.400 -0.178 0.000 2.348 177 K HA 0.097 4.393 4.320 -0.040 0.000 0.194 177 K C 0.389 176.876 176.600 -0.188 0.000 1.052 177 K CA 1.205 57.453 56.287 -0.065 0.000 1.004 177 K CB 0.245 32.727 32.500 -0.031 0.000 0.873 177 K HN 0.891 nan 8.250 nan 0.000 0.523 178 T N -3.145 111.113 114.554 -0.494 0.000 2.887 178 T HA 0.304 4.629 4.350 -0.040 0.000 0.292 178 T C 0.537 174.683 174.700 -0.924 0.000 1.087 178 T CA -0.874 60.930 62.100 -0.494 0.000 1.009 178 T CB 1.128 69.886 68.868 -0.184 0.000 1.203 178 T HN -0.020 nan 8.240 nan 0.000 0.518 179 F N 1.448 121.067 119.950 -0.552 0.000 2.134 179 F HA 0.106 4.612 4.527 -0.036 0.000 0.299 179 F C 2.601 178.251 175.800 -0.249 0.000 1.097 179 F CA 1.971 59.786 58.000 -0.308 0.000 1.264 179 F CB -0.700 38.309 39.000 0.014 0.000 1.001 179 F HN 0.783 nan 8.300 nan 0.000 0.479 180 A N -0.064 122.698 122.820 -0.097 0.000 1.908 180 A HA -0.274 4.022 4.320 -0.040 0.000 0.218 180 A C 2.237 179.671 177.584 -0.250 0.000 1.181 180 A CA 1.929 53.888 52.037 -0.131 0.000 0.627 180 A CB -1.076 17.905 19.000 -0.032 0.000 0.818 180 A HN 0.588 nan 8.150 nan 0.000 0.445 181 E N -0.145 119.886 120.200 -0.282 0.000 2.077 181 E HA -0.145 4.181 4.350 -0.040 0.000 0.193 181 E C 2.166 178.547 176.600 -0.366 0.000 0.989 181 E CA 1.066 57.296 56.400 -0.284 0.000 0.800 181 E CB -0.267 29.272 29.700 -0.268 0.000 0.746 181 E HN 0.528 nan 8.360 nan 0.000 0.452 182 A N 1.030 123.545 122.820 -0.509 0.000 1.940 182 A HA -0.176 4.120 4.320 -0.040 0.000 0.219 182 A C 2.108 179.423 177.584 -0.449 0.000 1.176 182 A CA 1.234 52.988 52.037 -0.471 0.000 0.631 182 A CB -0.565 18.148 19.000 -0.479 0.000 0.814 182 A HN 0.371 nan 8.150 nan 0.000 0.446 183 L N -0.248 120.635 121.223 -0.567 0.000 2.072 183 L HA -0.040 4.276 4.340 -0.040 0.000 0.205 183 L C 2.424 179.141 176.870 -0.255 0.000 1.079 183 L CA 2.213 56.782 54.840 -0.452 0.000 0.752 183 L CB -0.741 41.017 42.059 -0.501 0.000 0.906 183 L HN 0.511 nan 8.230 nan 0.000 0.436 184 R N -0.334 120.034 120.500 -0.219 0.000 2.080 184 R HA -0.179 4.137 4.340 -0.040 0.000 0.236 184 R C 2.356 178.583 176.300 -0.122 0.000 1.137 184 R CA 2.239 58.266 56.100 -0.122 0.000 0.943 184 R CB -0.478 29.762 30.300 -0.100 0.000 0.846 184 R HN 0.404 nan 8.270 nan 0.000 0.431 185 I N 0.409 120.835 120.570 -0.240 0.000 2.151 185 I HA -0.237 3.909 4.170 -0.040 0.000 0.243 185 I C 2.475 178.477 176.117 -0.191 0.000 1.080 185 I CA 1.660 62.730 61.300 -0.383 0.000 1.339 185 I CB -0.657 36.958 38.000 -0.642 0.000 1.039 185 I HN 0.509 nan 8.210 nan 0.000 0.409 186 G N 0.292 108.980 108.800 -0.188 0.000 2.440 186 G HA2 -0.300 3.636 3.960 -0.040 0.000 0.218 186 G HA3 -0.300 3.636 3.960 -0.040 0.000 0.218 186 G C 1.792 176.655 174.900 -0.061 0.000 1.154 186 G CA 1.144 46.169 45.100 -0.126 0.000 0.767 186 G HN 0.522 nan 8.290 nan 0.000 0.552 187 S N 0.529 116.189 115.700 -0.066 0.000 2.383 187 S HA -0.044 4.401 4.470 -0.040 0.000 0.227 187 S C 1.988 176.631 174.600 0.071 0.000 1.026 187 S CA 1.601 59.774 58.200 -0.045 0.000 0.981 187 S CB -0.301 62.910 63.200 0.019 0.000 0.818 187 S HN 0.574 nan 8.310 nan 0.000 0.472 188 E N 0.938 121.225 120.200 0.145 0.000 2.072 188 E HA -0.051 4.275 4.350 -0.040 0.000 0.191 188 E C 2.195 178.899 176.600 0.173 0.000 0.985 188 E CA 1.240 57.771 56.400 0.220 0.000 0.801 188 E CB -0.385 29.453 29.700 0.229 0.000 0.750 188 E HN 0.399 nan 8.360 nan 0.000 0.452 189 V N 0.948 120.948 119.914 0.143 0.000 2.332 189 V HA -0.289 3.807 4.120 -0.040 0.000 0.248 189 V C 2.104 178.244 176.094 0.077 0.000 1.055 189 V CA 1.950 64.316 62.300 0.108 0.000 1.038 189 V CB -0.616 31.259 31.823 0.086 0.000 0.651 189 V HN 0.320 nan 8.190 nan 0.000 0.450 190 Y N 0.945 121.199 120.300 -0.076 0.000 2.181 190 Y HA -0.269 4.258 4.550 -0.039 0.000 0.288 190 Y C 2.538 178.372 175.900 -0.110 0.000 1.146 190 Y CA 2.158 60.178 58.100 -0.134 0.000 1.164 190 Y CB -0.517 37.795 38.460 -0.246 0.000 0.982 190 Y HN 0.414 nan 8.280 nan 0.000 0.515 191 H N -0.653 118.417 119.070 0.000 0.000 2.357 191 H HA -0.137 4.395 4.556 -0.041 0.000 0.301 191 H C 2.138 177.400 175.328 -0.109 0.000 1.082 191 H CA 1.422 57.418 56.048 -0.088 0.000 1.342 191 H CB -0.143 29.637 29.762 0.029 0.000 1.389 191 H HN 0.371 nan 8.280 nan 0.000 0.511 192 N N 0.610 119.350 118.700 0.067 0.000 2.166 192 N HA -0.145 4.571 4.740 -0.040 0.000 0.186 192 N C 1.975 177.463 175.510 -0.036 0.000 1.019 192 N CA 0.923 53.982 53.050 0.015 0.000 0.856 192 N CB -0.164 38.339 38.487 0.027 0.000 0.993 192 N HN 0.205 nan 8.380 nan 0.000 0.426 193 L N 2.119 123.298 121.223 -0.073 0.000 2.046 193 L HA -0.141 4.174 4.340 -0.040 0.000 0.208 193 L C 2.294 179.075 176.870 -0.147 0.000 1.077 193 L CA 1.805 56.584 54.840 -0.101 0.000 0.747 193 L CB -0.576 41.418 42.059 -0.109 0.000 0.896 193 L HN -0.025 nan 8.230 nan 0.000 0.432 194 K N -1.234 119.010 120.400 -0.261 0.000 2.063 194 K HA -0.177 4.119 4.320 -0.040 0.000 0.208 194 K C 2.353 178.893 176.600 -0.100 0.000 1.048 194 K CA 1.593 57.741 56.287 -0.233 0.000 0.928 194 K CB -0.310 32.001 32.500 -0.315 0.000 0.713 194 K HN 0.384 nan 8.250 nan 0.000 0.442 195 S N 0.277 115.936 115.700 -0.068 0.000 2.355 195 S HA -0.036 4.410 4.470 -0.040 0.000 0.222 195 S C 1.774 176.353 174.600 -0.035 0.000 1.031 195 S CA 1.066 59.243 58.200 -0.038 0.000 0.993 195 S CB -0.182 63.003 63.200 -0.025 0.000 0.859 195 S HN 0.287 nan 8.310 nan 0.000 0.453 196 L N 0.584 121.785 121.223 -0.036 0.000 2.093 196 L HA -0.084 4.232 4.340 -0.040 0.000 0.208 196 L C 2.668 179.526 176.870 -0.019 0.000 1.085 196 L CA 1.294 56.115 54.840 -0.033 0.000 0.755 196 L CB -0.947 41.096 42.059 -0.027 0.000 0.904 196 L HN 0.307 nan 8.230 nan 0.000 0.435 197 T N -0.344 114.212 114.554 0.003 0.000 2.708 197 T HA -0.173 4.152 4.350 -0.040 0.000 0.266 197 T C 1.903 176.646 174.700 0.072 0.000 1.037 197 T CA 1.241 63.387 62.100 0.077 0.000 1.146 197 T CB -0.059 68.831 68.868 0.035 0.000 0.865 197 T HN 0.278 nan 8.240 nan 0.000 0.435 198 K N 1.106 121.516 120.400 0.017 0.000 2.009 198 K HA -0.101 4.195 4.320 -0.040 0.000 0.210 198 K C 2.444 179.040 176.600 -0.008 0.000 1.049 198 K CA 1.207 57.501 56.287 0.011 0.000 0.929 198 K CB -0.099 32.397 32.500 -0.005 0.000 0.714 198 K HN 0.270 nan 8.250 nan 0.000 0.440 199 K N 0.533 120.914 120.400 -0.032 0.000 2.057 199 K HA -0.183 4.113 4.320 -0.040 0.000 0.207 199 K C 2.292 178.827 176.600 -0.109 0.000 1.049 199 K CA 1.223 57.475 56.287 -0.059 0.000 0.931 199 K CB -0.159 32.305 32.500 -0.060 0.000 0.714 199 K HN 0.151 nan 8.250 nan 0.000 0.440 200 R N -0.408 119.993 120.500 -0.164 0.000 2.127 200 R HA -0.063 4.253 4.340 -0.040 0.000 0.217 200 R C 0.802 176.758 176.300 -0.573 0.000 1.074 200 R CA 1.093 56.946 56.100 -0.413 0.000 0.991 200 R CB 0.284 30.260 30.300 -0.540 0.000 0.895 200 R HN 0.174 nan 8.270 nan 0.000 0.450 201 Y N -1.308 118.971 120.300 -0.034 0.000 2.610 201 Y HA 0.402 4.928 4.550 -0.040 0.000 0.254 201 Y C 0.174 176.058 175.900 -0.027 0.000 1.110 201 Y CA 0.227 58.307 58.100 -0.033 0.000 1.238 201 Y CB 1.817 40.253 38.460 -0.041 0.000 1.322 201 Y HN 0.245 nan 8.280 nan 0.000 0.547 202 G N 0.283 109.128 108.800 0.074 0.000 2.617 202 G HA2 0.137 4.073 3.960 -0.040 0.000 0.686 202 G HA3 0.137 4.073 3.960 -0.040 0.000 0.686 202 G C 0.683 175.606 174.900 0.038 0.000 1.214 202 G CA -0.425 44.700 45.100 0.043 0.000 0.796 202 G HN 0.411 nan 8.290 nan 0.000 0.654 203 A N 0.622 123.454 122.820 0.020 0.000 1.917 203 A HA 0.056 4.351 4.320 -0.040 0.000 0.219 203 A C 2.768 180.364 177.584 0.020 0.000 1.182 203 A CA 3.057 55.103 52.037 0.015 0.000 0.633 203 A CB -0.668 18.337 19.000 0.009 0.000 0.819 203 A HN 1.670 nan 8.150 nan 0.000 0.448 204 S N -0.571 115.142 115.700 0.022 0.000 2.442 204 S HA 0.021 4.467 4.470 -0.040 0.000 0.236 204 S C 2.055 176.668 174.600 0.020 0.000 1.007 204 S CA 0.871 59.083 58.200 0.020 0.000 0.965 204 S CB -0.351 62.859 63.200 0.017 0.000 0.773 204 S HN 0.800 nan 8.310 nan 0.000 0.504 205 A N 0.966 123.804 122.820 0.030 0.000 2.067 205 A HA 0.117 4.413 4.320 -0.040 0.000 0.219 205 A C 2.129 179.722 177.584 0.014 0.000 1.158 205 A CA 1.394 53.447 52.037 0.026 0.000 0.661 205 A CB -0.799 18.247 19.000 0.077 0.000 0.801 205 A HN 0.515 nan 8.150 nan 0.000 0.452 206 G N -0.393 108.415 108.800 0.014 0.000 2.623 206 G HA2 -0.013 3.923 3.960 -0.040 0.000 0.214 206 G HA3 -0.013 3.923 3.960 -0.040 0.000 0.214 206 G C 0.511 175.422 174.900 0.019 0.000 1.138 206 G CA -0.255 44.845 45.100 0.001 0.000 0.794 206 G HN 0.456 nan 8.290 nan 0.000 0.535 207 N N 0.390 119.106 118.700 0.027 0.000 2.381 207 N HA 0.262 4.978 4.740 -0.040 0.000 0.241 207 N C 0.291 175.833 175.510 0.053 0.000 1.279 207 N CA 0.016 53.090 53.050 0.041 0.000 0.896 207 N CB 1.607 40.113 38.487 0.032 0.000 1.118 207 N HN 0.132 nan 8.380 nan 0.000 0.438 208 V N -2.317 117.638 119.914 0.068 0.000 2.732 208 V HA 0.864 4.959 4.120 -0.040 0.000 0.310 208 V C 0.892 177.030 176.094 0.074 0.000 1.053 208 V CA -0.931 61.423 62.300 0.090 0.000 0.957 208 V CB 1.131 33.023 31.823 0.114 0.000 1.018 208 V HN 0.599 nan 8.190 nan 0.000 0.452 209 G N 0.994 109.845 108.800 0.086 0.000 2.563 209 G HA2 0.293 4.229 3.960 -0.040 0.000 0.283 209 G HA3 0.293 4.229 3.960 -0.040 0.000 0.283 209 G C 0.196 175.129 174.900 0.054 0.000 1.309 209 G CA -0.043 45.106 45.100 0.082 0.000 1.022 209 G HN 0.778 nan 8.290 nan 0.000 0.501 210 D N -0.453 119.960 120.400 0.021 0.000 2.221 210 D HA -0.064 4.552 4.640 -0.040 0.000 0.204 210 D C 1.757 178.019 176.300 -0.064 0.000 0.982 210 D CA 1.090 55.057 54.000 -0.054 0.000 0.857 210 D CB 0.268 40.971 40.800 -0.162 0.000 0.934 210 D HN 0.610 nan 8.370 nan 0.000 0.475 211 E N -1.128 119.054 120.200 -0.030 0.000 2.501 211 E HA 0.315 4.641 4.350 -0.040 0.000 0.200 211 E C 0.939 177.579 176.600 0.066 0.000 1.016 211 E CA 0.135 56.551 56.400 0.027 0.000 0.921 211 E CB 1.014 30.758 29.700 0.074 0.000 1.034 211 E HN 0.207 nan 8.360 nan 0.000 0.468 212 G N 1.255 110.091 108.800 0.060 0.000 2.176 212 G HA2 -0.236 3.700 3.960 -0.040 0.000 0.232 212 G HA3 -0.236 3.700 3.960 -0.040 0.000 0.232 212 G C 0.551 175.522 174.900 0.119 0.000 0.986 212 G CA -0.286 44.845 45.100 0.052 0.000 0.643 212 G HN 0.443 nan 8.290 nan 0.000 0.522 213 G N -0.091 108.803 108.800 0.157 0.000 2.467 213 G HA2 0.644 4.580 3.960 -0.040 0.000 0.257 213 G HA3 0.644 4.580 3.960 -0.040 0.000 0.257 213 G C 0.773 175.797 174.900 0.208 0.000 1.227 213 G CA 0.363 45.610 45.100 0.244 0.000 0.835 213 G HN 1.646 nan 8.290 nan 0.000 0.556 214 V N -0.424 119.601 119.914 0.186 0.000 2.999 214 V HA 0.523 4.619 4.120 -0.040 0.000 0.307 214 V C 0.721 176.841 176.094 0.042 0.000 1.084 214 V CA 0.047 62.388 62.300 0.068 0.000 1.155 214 V CB 1.096 32.906 31.823 -0.022 0.000 0.975 214 V HN 1.318 nan 8.190 nan 0.000 0.490 215 A N 4.997 127.827 122.820 0.016 0.000 3.204 215 A HA 0.639 4.935 4.320 -0.040 0.000 0.327 215 A C -2.053 175.499 177.584 -0.052 0.000 0.998 215 A CA -1.399 50.637 52.037 -0.003 0.000 0.891 215 A CB -0.156 18.859 19.000 0.025 0.000 1.061 215 A HN 0.849 nan 8.150 nan 0.000 0.478 216 P HA 0.021 nan 4.420 nan 0.000 0.268 216 P C -0.500 176.661 177.300 -0.232 0.000 1.204 216 P CA -0.146 62.829 63.100 -0.208 0.000 0.768 216 P CB 0.665 32.131 31.700 -0.391 0.000 0.842 217 N N 3.228 121.808 118.700 -0.200 0.000 2.739 217 N HA 0.145 4.860 4.740 -0.040 0.000 0.266 217 N C -0.241 175.125 175.510 -0.241 0.000 1.168 217 N CA -0.152 52.797 53.050 -0.168 0.000 1.055 217 N CB -0.857 37.574 38.487 -0.093 0.000 1.393 217 N HN 0.358 nan 8.380 nan 0.000 0.514 218 I N -1.170 119.230 120.570 -0.284 0.000 2.740 218 I HA 0.411 4.556 4.170 -0.040 0.000 0.303 218 I C 1.018 177.033 176.117 -0.170 0.000 1.044 218 I CA -0.925 60.202 61.300 -0.289 0.000 1.064 218 I CB 2.009 39.738 38.000 -0.451 0.000 1.249 218 I HN -0.042 nan 8.210 nan 0.000 0.433 219 Q N 1.692 121.421 119.800 -0.119 0.000 2.163 219 Q HA 0.093 4.409 4.340 -0.040 0.000 0.198 219 Q C 0.553 176.516 176.000 -0.063 0.000 0.954 219 Q CA 1.452 57.209 55.803 -0.077 0.000 0.851 219 Q CB 0.295 29.007 28.738 -0.044 0.000 0.928 219 Q HN 0.923 nan 8.270 nan 0.000 0.459 220 T N -4.524 109.994 114.554 -0.061 0.000 2.907 220 T HA 0.738 5.064 4.350 -0.040 0.000 0.292 220 T C 0.841 175.518 174.700 -0.039 0.000 1.043 220 T CA -0.380 61.702 62.100 -0.029 0.000 1.003 220 T CB 1.506 70.371 68.868 -0.005 0.000 1.084 220 T HN 0.017 nan 8.240 nan 0.000 0.483 221 A N 1.503 124.355 122.820 0.054 0.000 1.873 221 A HA -0.145 4.151 4.320 -0.040 0.000 0.218 221 A C 1.982 179.537 177.584 -0.048 0.000 1.193 221 A CA 2.270 54.387 52.037 0.133 0.000 0.629 221 A CB -1.295 17.866 19.000 0.267 0.000 0.826 221 A HN 0.968 nan 8.150 nan 0.000 0.447 222 E N -0.085 120.121 120.200 0.010 0.000 2.171 222 E HA -0.212 4.113 4.350 -0.040 0.000 0.197 222 E C 1.840 178.428 176.600 -0.020 0.000 0.997 222 E CA 1.543 57.964 56.400 0.035 0.000 0.810 222 E CB -0.274 29.520 29.700 0.157 0.000 0.738 222 E HN 0.810 nan 8.360 nan 0.000 0.467 223 E N -0.133 120.038 120.200 -0.049 0.000 2.106 223 E HA -0.107 4.219 4.350 -0.040 0.000 0.192 223 E C 2.029 178.533 176.600 -0.160 0.000 0.984 223 E CA 0.833 57.203 56.400 -0.050 0.000 0.806 223 E CB -0.079 29.591 29.700 -0.050 0.000 0.750 223 E HN 0.319 nan 8.360 nan 0.000 0.458 224 A N 0.584 123.193 122.820 -0.351 0.000 1.898 224 A HA -0.136 4.159 4.320 -0.040 0.000 0.216 224 A C 2.072 179.376 177.584 -0.466 0.000 1.181 224 A CA 0.995 52.672 52.037 -0.599 0.000 0.620 224 A CB -0.466 17.701 19.000 -1.389 0.000 0.819 224 A HN 0.174 nan 8.150 nan 0.000 0.442 225 L N -0.624 120.336 121.223 -0.439 0.000 2.240 225 L HA -0.104 4.212 4.340 -0.040 0.000 0.211 225 L C 1.866 178.573 176.870 -0.272 0.000 1.106 225 L CA 0.839 55.397 54.840 -0.469 0.000 0.793 225 L CB -0.471 40.960 42.059 -1.047 0.000 0.927 225 L HN 0.238 nan 8.230 nan 0.000 0.446 226 D N 0.373 120.703 120.400 -0.116 0.000 2.104 226 D HA -0.185 4.430 4.640 -0.040 0.000 0.194 226 D C 2.368 178.685 176.300 0.028 0.000 0.994 226 D CA 1.218 55.261 54.000 0.071 0.000 0.830 226 D CB -0.172 40.688 40.800 0.099 0.000 0.959 226 D HN 0.218 nan 8.370 nan 0.000 0.452 227 L N 0.283 121.499 121.223 -0.013 0.000 2.012 227 L HA -0.180 4.136 4.340 -0.040 0.000 0.210 227 L C 2.459 179.322 176.870 -0.013 0.000 1.073 227 L CA 0.893 55.733 54.840 -0.001 0.000 0.748 227 L CB -0.235 41.816 42.059 -0.012 0.000 0.891 227 L HN 0.043 nan 8.230 nan 0.000 0.431 228 I N -0.821 119.727 120.570 -0.038 0.000 2.252 228 I HA -0.230 3.915 4.170 -0.040 0.000 0.245 228 I C 2.405 178.537 176.117 0.025 0.000 1.102 228 I CA 1.218 62.513 61.300 -0.009 0.000 1.385 228 I CB -0.245 37.747 38.000 -0.013 0.000 1.064 228 I HN 0.168 nan 8.210 nan 0.000 0.414 229 V N -1.822 118.120 119.914 0.046 0.000 2.427 229 V HA -0.200 3.895 4.120 -0.040 0.000 0.248 229 V C 1.865 177.995 176.094 0.060 0.000 1.051 229 V CA 1.803 64.154 62.300 0.085 0.000 1.048 229 V CB -0.819 31.103 31.823 0.164 0.000 0.666 229 V HN 0.262 nan 8.190 nan 0.000 0.456 230 D N 1.475 121.902 120.400 0.046 0.000 2.117 230 D HA -0.026 4.590 4.640 -0.040 0.000 0.198 230 D C 2.312 178.622 176.300 0.016 0.000 0.982 230 D CA 1.935 55.951 54.000 0.027 0.000 0.828 230 D CB -0.399 40.411 40.800 0.018 0.000 0.967 230 D HN 0.570 nan 8.370 nan 0.000 0.464 231 A N 0.550 123.379 122.820 0.016 0.000 1.873 231 A HA -0.125 4.171 4.320 -0.040 0.000 0.215 231 A C 2.349 179.951 177.584 0.030 0.000 1.186 231 A CA 0.871 52.916 52.037 0.014 0.000 0.616 231 A CB -0.767 18.238 19.000 0.008 0.000 0.823 231 A HN 0.175 nan 8.150 nan 0.000 0.442 232 I N -0.433 120.162 120.570 0.042 0.000 2.208 232 I HA -0.302 3.844 4.170 -0.040 0.000 0.245 232 I C 2.547 178.688 176.117 0.040 0.000 1.097 232 I CA 2.016 63.353 61.300 0.062 0.000 1.363 232 I CB -0.152 37.885 38.000 0.062 0.000 1.051 232 I HN 0.382 nan 8.210 nan 0.000 0.413 233 K N 0.966 121.380 120.400 0.024 0.000 2.026 233 K HA -0.188 4.108 4.320 -0.040 0.000 0.208 233 K C 2.180 178.765 176.600 -0.025 0.000 1.048 233 K CA 1.528 57.816 56.287 0.002 0.000 0.929 233 K CB -0.168 32.337 32.500 0.008 0.000 0.713 233 K HN 0.299 nan 8.250 nan 0.000 0.439 234 A N 0.784 123.593 122.820 -0.017 0.000 1.933 234 A HA -0.073 4.223 4.320 -0.040 0.000 0.218 234 A C 2.208 179.760 177.584 -0.052 0.000 1.175 234 A CA 1.791 53.811 52.037 -0.029 0.000 0.628 234 A CB -0.661 18.330 19.000 -0.016 0.000 0.814 234 A HN 0.476 nan 8.150 nan 0.000 0.444 235 A N -1.598 121.192 122.820 -0.050 0.000 2.167 235 A HA 0.394 4.690 4.320 -0.040 0.000 0.214 235 A C 1.733 179.090 177.584 -0.378 0.000 1.151 235 A CA 1.205 53.183 52.037 -0.099 0.000 0.735 235 A CB -0.977 18.065 19.000 0.071 0.000 0.802 235 A HN 1.954 nan 8.150 nan 0.000 0.467 236 G N -0.830 107.795 108.800 -0.293 0.000 2.256 236 G HA2 -0.213 3.723 3.960 -0.040 0.000 0.272 236 G HA3 -0.213 3.723 3.960 -0.040 0.000 0.272 236 G C 0.055 174.724 174.900 -0.384 0.000 1.076 236 G CA 0.370 45.298 45.100 -0.286 0.000 0.882 236 G HN 0.646 nan 8.290 nan 0.000 0.497 237 H N -0.170 118.899 119.070 -0.002 0.000 2.510 237 H HA 0.211 4.743 4.556 -0.040 0.000 0.266 237 H C 0.345 175.672 175.328 -0.002 0.000 1.146 237 H CA -0.621 55.423 56.048 -0.006 0.000 0.993 237 H CB 0.455 30.209 29.762 -0.014 0.000 1.727 237 H HN 0.350 nan 8.280 nan 0.000 0.590 238 D N 0.563 121.007 120.400 0.074 0.000 2.493 238 D HA 0.137 4.753 4.640 -0.040 0.000 0.240 238 D C 1.569 177.902 176.300 0.055 0.000 1.142 238 D CA 1.724 55.755 54.000 0.053 0.000 0.872 238 D CB 0.716 41.532 40.800 0.027 0.000 1.173 238 D HN 0.652 nan 8.370 nan 0.000 0.467 239 G N 2.986 111.816 108.800 0.050 0.000 2.205 239 G HA2 -0.341 3.594 3.960 -0.040 0.000 0.261 239 G HA3 -0.341 3.594 3.960 -0.040 0.000 0.261 239 G C 1.059 175.986 174.900 0.045 0.000 0.980 239 G CA 0.366 45.492 45.100 0.044 0.000 0.632 239 G HN 0.542 nan 8.290 nan 0.000 0.533 240 K N -0.518 119.911 120.400 0.049 0.000 2.374 240 K HA 0.435 4.731 4.320 -0.040 0.000 0.202 240 K C 0.013 176.612 176.600 -0.003 0.000 1.040 240 K CA 0.335 56.641 56.287 0.032 0.000 1.085 240 K CB 1.623 34.145 32.500 0.037 0.000 0.873 240 K HN 0.258 nan 8.250 nan 0.000 0.539 241 V N 2.758 122.673 119.914 0.002 0.000 2.443 241 V HA 0.245 4.341 4.120 -0.040 0.000 0.293 241 V C -0.296 175.777 176.094 -0.036 0.000 1.021 241 V CA -0.982 61.294 62.300 -0.039 0.000 0.848 241 V CB 1.683 33.494 31.823 -0.020 0.000 0.998 241 V HN -0.005 nan 8.190 nan 0.000 0.424 242 K N 3.798 124.143 120.400 -0.093 0.000 2.240 242 K HA 0.726 5.022 4.320 -0.040 0.000 0.237 242 K C -0.605 175.939 176.600 -0.092 0.000 1.027 242 K CA -0.733 55.511 56.287 -0.071 0.000 0.937 242 K CB 2.061 34.510 32.500 -0.085 0.000 1.171 242 K HN 0.469 nan 8.250 nan 0.000 0.479 243 I N -0.416 120.136 120.570 -0.030 0.000 2.646 243 I HA 0.455 4.601 4.170 -0.040 0.000 0.299 243 I C 0.097 176.241 176.117 0.044 0.000 1.036 243 I CA -0.832 60.471 61.300 0.005 0.000 1.074 243 I CB 2.407 40.440 38.000 0.055 0.000 1.258 243 I HN 0.574 nan 8.210 nan 0.000 0.430 244 G N 5.183 114.033 108.800 0.083 0.000 2.591 244 G HA2 0.771 4.706 3.960 -0.040 0.000 0.306 244 G HA3 0.771 4.706 3.960 -0.040 0.000 0.306 244 G C -1.408 173.498 174.900 0.009 0.000 1.334 244 G CA -0.506 44.676 45.100 0.137 0.000 0.981 244 G HN 0.396 nan 8.290 nan 0.000 0.491 245 L N 1.235 122.402 121.223 -0.094 0.000 2.346 245 L HA 0.482 4.798 4.340 -0.040 0.000 0.276 245 L C -1.103 175.633 176.870 -0.224 0.000 1.006 245 L CA -1.032 53.657 54.840 -0.252 0.000 0.817 245 L CB 2.493 44.345 42.059 -0.346 0.000 1.272 245 L HN 0.373 nan 8.230 nan 0.000 0.421 246 D N 0.930 121.189 120.400 -0.235 0.000 2.427 246 D HA 0.258 4.874 4.640 -0.040 0.000 0.226 246 D C 0.444 176.608 176.300 -0.227 0.000 1.076 246 D CA -0.469 53.415 54.000 -0.192 0.000 0.849 246 D CB 1.571 42.309 40.800 -0.103 0.000 1.052 246 D HN 0.541 nan 8.370 nan 0.000 0.515 247 C N 3.084 122.244 119.300 -0.233 0.000 2.450 247 C HA 0.270 4.705 4.460 -0.040 0.000 0.279 247 C C 1.645 176.609 174.990 -0.042 0.000 1.335 247 C CA 0.368 59.308 59.018 -0.130 0.000 1.749 247 C CB -1.271 26.368 27.740 -0.168 0.000 1.963 247 C HN 0.885 nan 8.230 nan 0.000 0.501 248 A N 1.424 124.162 122.820 -0.136 0.000 2.640 248 A HA -0.223 4.072 4.320 -0.040 0.000 0.300 248 A C 1.590 178.980 177.584 -0.323 0.000 1.499 248 A CA 0.938 52.877 52.037 -0.163 0.000 0.759 248 A CB -1.871 17.046 19.000 -0.138 0.000 1.048 248 A HN 1.076 nan 8.150 nan 0.000 0.450 249 S N -1.098 114.324 115.700 -0.462 0.000 2.474 249 S HA -0.066 4.379 4.470 -0.040 0.000 0.235 249 S C 1.644 175.694 174.600 -0.917 0.000 0.997 249 S CA 1.366 58.914 58.200 -1.087 0.000 0.949 249 S CB -0.330 62.461 63.200 -0.682 0.000 0.766 249 S HN 0.966 nan 8.310 nan 0.000 0.517 250 S N 1.722 117.152 115.700 -0.450 0.000 2.442 250 S HA -0.033 4.412 4.470 -0.040 0.000 0.236 250 S C 1.677 176.067 174.600 -0.350 0.000 1.007 250 S CA 0.915 58.947 58.200 -0.279 0.000 0.965 250 S CB -0.284 62.824 63.200 -0.154 0.000 0.773 250 S HN 0.585 nan 8.310 nan 0.000 0.504 251 E N 0.548 120.442 120.200 -0.510 0.000 2.427 251 E HA -0.007 4.319 4.350 -0.040 0.000 0.196 251 E C 0.428 176.558 176.600 -0.783 0.000 1.028 251 E CA 0.504 56.587 56.400 -0.529 0.000 0.864 251 E CB 0.010 29.422 29.700 -0.479 0.000 0.813 251 E HN 0.833 nan 8.360 nan 0.000 0.514 252 F N -2.416 117.155 119.950 -0.632 0.000 2.811 252 F HA 0.347 4.850 4.527 -0.040 0.000 0.342 252 F C -0.258 175.376 175.800 -0.278 0.000 1.203 252 F CA -1.274 56.388 58.000 -0.564 0.000 1.173 252 F CB -0.375 38.273 39.000 -0.587 0.000 1.094 252 F HN -0.285 nan 8.300 nan 0.000 0.510 253 F N 3.945 123.582 119.950 -0.522 0.000 2.390 253 F HA 0.642 5.145 4.527 -0.040 0.000 0.361 253 F C -0.378 175.181 175.800 -0.401 0.000 1.124 253 F CA -0.926 56.720 58.000 -0.591 0.000 1.149 253 F CB 0.501 39.143 39.000 -0.597 0.000 1.160 253 F HN 0.033 nan 8.300 nan 0.000 0.501 254 K N 4.526 124.458 120.400 -0.781 0.000 2.513 254 K HA 0.243 4.539 4.320 -0.040 0.000 0.251 254 K C -0.798 175.564 176.600 -0.396 0.000 0.939 254 K CA -0.964 55.002 56.287 -0.534 0.000 0.793 254 K CB 1.862 34.166 32.500 -0.326 0.000 1.241 254 K HN 0.487 nan 8.250 nan 0.000 0.431 255 D N 1.696 121.902 120.400 -0.323 0.000 2.723 255 D HA -0.179 4.437 4.640 -0.040 0.000 0.236 255 D C 0.711 176.885 176.300 -0.211 0.000 1.138 255 D CA 1.951 55.858 54.000 -0.155 0.000 0.676 255 D CB -0.976 39.861 40.800 0.061 0.000 1.069 255 D HN 1.005 nan 8.370 nan 0.000 0.430 256 G N -0.619 107.864 108.800 -0.528 0.000 2.166 256 G HA2 -0.378 3.557 3.960 -0.040 0.000 0.260 256 G HA3 -0.378 3.557 3.960 -0.040 0.000 0.260 256 G C 0.482 175.355 174.900 -0.045 0.000 0.986 256 G CA 1.048 45.988 45.100 -0.268 0.000 0.683 256 G HN 0.648 nan 8.290 nan 0.000 0.527 257 K N -1.538 118.725 120.400 -0.228 0.000 2.395 257 K HA 0.689 4.985 4.320 -0.040 0.000 0.245 257 K C -1.184 175.349 176.600 -0.112 0.000 1.017 257 K CA -0.996 55.344 56.287 0.088 0.000 0.852 257 K CB 1.401 34.125 32.500 0.373 0.000 1.311 257 K HN 0.059 nan 8.250 nan 0.000 0.452 258 Y N 0.433 120.874 120.300 0.235 0.000 2.326 258 Y HA 0.146 4.671 4.550 -0.041 0.000 0.331 258 Y C -0.524 175.345 175.900 -0.051 0.000 0.962 258 Y CA -0.866 57.363 58.100 0.214 0.000 1.167 258 Y CB 1.475 40.141 38.460 0.343 0.000 1.148 258 Y HN 0.432 nan 8.280 nan 0.000 0.463 259 D N 4.384 124.664 120.400 -0.200 0.000 2.411 259 D HA 0.172 4.788 4.640 -0.040 0.000 0.225 259 D C 0.313 176.463 176.300 -0.250 0.000 1.156 259 D CA 0.076 53.712 54.000 -0.607 0.000 0.874 259 D CB 0.826 41.041 40.800 -0.975 0.000 1.034 259 D HN 0.657 nan 8.370 nan 0.000 0.502 260 L N 2.493 123.587 121.223 -0.214 0.000 2.645 260 L HA 0.105 4.421 4.340 -0.040 0.000 0.235 260 L C 0.647 177.429 176.870 -0.147 0.000 1.150 260 L CA 0.342 55.000 54.840 -0.302 0.000 0.911 260 L CB 0.050 41.996 42.059 -0.189 0.000 1.077 260 L HN 0.260 nan 8.230 nan 0.000 0.438 261 D N -0.820 119.549 120.400 -0.052 0.000 2.837 261 D HA 0.027 4.643 4.640 -0.040 0.000 0.340 261 D C 1.222 177.497 176.300 -0.042 0.000 1.451 261 D CA -0.443 53.529 54.000 -0.045 0.000 0.798 261 D CB 0.163 40.978 40.800 0.025 0.000 1.169 261 D HN 0.207 nan 8.370 nan 0.000 0.449 262 F N -0.119 119.771 119.950 -0.100 0.000 2.451 262 F HA 0.191 4.694 4.527 -0.041 0.000 0.299 262 F C 1.385 177.188 175.800 0.005 0.000 1.101 262 F CA 0.532 58.503 58.000 -0.048 0.000 1.436 262 F CB -0.114 38.878 39.000 -0.013 0.000 1.074 262 F HN -0.123 nan 8.300 nan 0.000 0.553 263 K N 0.669 120.660 120.400 -0.680 0.000 2.426 263 K HA 0.007 4.303 4.320 -0.040 0.000 0.193 263 K C -0.022 176.462 176.600 -0.193 0.000 1.028 263 K CA 0.033 56.027 56.287 -0.488 0.000 1.047 263 K CB -0.283 31.851 32.500 -0.609 0.000 0.821 263 K HN 0.351 nan 8.250 nan 0.000 0.513 264 N N 1.900 120.531 118.700 -0.116 0.000 2.408 264 N HA 0.057 4.773 4.740 -0.040 0.000 0.257 264 N C -1.843 173.688 175.510 0.036 0.000 1.064 264 N CA -1.790 51.243 53.050 -0.027 0.000 0.952 264 N CB 1.106 39.590 38.487 -0.004 0.000 1.093 264 N HN -0.139 nan 8.380 nan 0.000 0.490 265 P HA -0.088 nan 4.420 nan 0.000 0.225 265 P C -0.342 177.000 177.300 0.071 0.000 1.148 265 P CA 1.267 64.401 63.100 0.058 0.000 0.779 265 P CB 0.157 31.878 31.700 0.036 0.000 0.780 266 N N -0.673 118.062 118.700 0.059 0.000 2.273 266 N HA 0.057 4.773 4.740 -0.040 0.000 0.231 266 N C 0.154 175.709 175.510 0.075 0.000 1.134 266 N CA -0.235 52.846 53.050 0.053 0.000 0.856 266 N CB 0.173 38.677 38.487 0.029 0.000 1.068 266 N HN -0.025 nan 8.380 nan 0.000 0.510 267 S N 0.733 116.514 115.700 0.134 0.000 2.554 267 S HA -0.081 4.365 4.470 -0.040 0.000 0.290 267 S C -0.318 174.388 174.600 0.178 0.000 1.309 267 S CA -0.043 58.282 58.200 0.209 0.000 1.047 267 S CB 0.348 63.768 63.200 0.365 0.000 0.828 267 S HN 0.116 nan 8.310 nan 0.000 0.509 268 D N 3.456 123.946 120.400 0.150 0.000 2.365 268 D HA 0.243 4.859 4.640 -0.040 0.000 0.237 268 D C 0.788 176.971 176.300 -0.195 0.000 1.190 268 D CA -0.154 53.845 54.000 -0.001 0.000 0.867 268 D CB 1.044 41.856 40.800 0.020 0.000 1.050 268 D HN 0.540 nan 8.370 nan 0.000 0.491 269 K N 0.758 120.801 120.400 -0.595 0.000 2.362 269 K HA -0.097 4.198 4.320 -0.040 0.000 0.200 269 K C 1.648 177.844 176.600 -0.673 0.000 1.046 269 K CA 0.625 56.068 56.287 -1.406 0.000 0.952 269 K CB 0.036 31.787 32.500 -1.248 0.000 0.753 269 K HN 0.314 nan 8.250 nan 0.000 0.466 270 S N 1.675 117.190 115.700 -0.309 0.000 2.399 270 S HA -0.117 4.329 4.470 -0.040 0.000 0.231 270 S C 1.563 176.155 174.600 -0.014 0.000 1.022 270 S CA 1.011 59.135 58.200 -0.127 0.000 0.983 270 S CB -0.106 63.047 63.200 -0.077 0.000 0.803 270 S HN 0.278 nan 8.310 nan 0.000 0.480 271 K N -0.259 120.170 120.400 0.049 0.000 2.387 271 K HA 0.140 4.436 4.320 -0.040 0.000 0.198 271 K C -0.803 175.993 176.600 0.327 0.000 1.022 271 K CA -0.464 55.915 56.287 0.155 0.000 1.128 271 K CB 0.174 32.753 32.500 0.131 0.000 0.853 271 K HN 0.318 nan 8.250 nan 0.000 0.523 272 W N 2.114 123.450 121.300 0.061 0.000 2.223 272 W HA 0.079 4.715 4.660 -0.040 0.000 0.334 272 W C 0.431 177.021 176.519 0.120 0.000 1.334 272 W CA -0.708 56.697 57.345 0.101 0.000 1.246 272 W CB -0.193 29.322 29.460 0.092 0.000 1.184 272 W HN -0.043 nan 8.180 nan 0.000 0.563 273 L N 3.379 124.821 121.223 0.364 0.000 2.357 273 L HA 0.354 4.670 4.340 -0.040 0.000 0.273 273 L C 1.203 178.292 176.870 0.365 0.000 1.080 273 L CA -0.785 54.221 54.840 0.277 0.000 0.803 273 L CB 0.947 43.105 42.059 0.166 0.000 1.174 273 L HN 0.441 nan 8.230 nan 0.000 0.443 274 T N -1.115 113.605 114.554 0.277 0.000 2.788 274 T HA 0.180 4.506 4.350 -0.040 0.000 0.287 274 T C 1.374 176.263 174.700 0.315 0.000 1.007 274 T CA -0.123 62.156 62.100 0.298 0.000 1.005 274 T CB 1.379 70.357 68.868 0.184 0.000 1.012 274 T HN 0.714 nan 8.240 nan 0.000 0.530 275 G N 1.566 110.562 108.800 0.328 0.000 2.599 275 G HA2 -0.161 3.775 3.960 -0.040 0.000 0.219 275 G HA3 -0.161 3.775 3.960 -0.040 0.000 0.219 275 G C -0.899 174.068 174.900 0.112 0.000 1.193 275 G CA 1.031 46.244 45.100 0.188 0.000 0.778 275 G HN 0.660 nan 8.290 nan 0.000 0.589 276 P HA -0.153 nan 4.420 nan 0.000 0.213 276 P C 2.005 179.369 177.300 0.106 0.000 1.176 276 P CA 1.732 64.883 63.100 0.085 0.000 0.919 276 P CB -0.194 31.533 31.700 0.045 0.000 0.791 277 Q N -1.364 118.491 119.800 0.091 0.000 2.112 277 Q HA -0.211 4.104 4.340 -0.040 0.000 0.206 277 Q C 2.120 178.116 176.000 -0.006 0.000 0.987 277 Q CA 1.261 57.102 55.803 0.062 0.000 0.858 277 Q CB -0.833 27.954 28.738 0.082 0.000 0.905 277 Q HN 0.124 nan 8.270 nan 0.000 0.420 278 L N 0.408 121.609 121.223 -0.037 0.000 2.056 278 L HA -0.102 4.214 4.340 -0.040 0.000 0.207 278 L C 2.169 178.779 176.870 -0.433 0.000 1.078 278 L CA 2.021 56.667 54.840 -0.322 0.000 0.749 278 L CB -0.878 40.938 42.059 -0.404 0.000 0.901 278 L HN 0.129 nan 8.230 nan 0.000 0.433 279 A N -0.860 121.965 122.820 0.008 0.000 1.948 279 A HA -0.265 4.031 4.320 -0.040 0.000 0.220 279 A C 1.992 179.728 177.584 0.252 0.000 1.177 279 A CA 2.067 54.234 52.037 0.217 0.000 0.636 279 A CB -0.827 18.439 19.000 0.445 0.000 0.815 279 A HN 0.525 nan 8.150 nan 0.000 0.449 280 D N -0.549 119.934 120.400 0.139 0.000 2.097 280 D HA -0.122 4.494 4.640 -0.040 0.000 0.197 280 D C 1.938 178.299 176.300 0.102 0.000 0.984 280 D CA 1.473 55.560 54.000 0.145 0.000 0.826 280 D CB -0.440 40.408 40.800 0.081 0.000 0.973 280 D HN 0.429 nan 8.370 nan 0.000 0.460 281 L N -0.029 121.163 121.223 -0.052 0.000 2.042 281 L HA -0.209 4.107 4.340 -0.040 0.000 0.210 281 L C 2.033 178.908 176.870 0.009 0.000 1.076 281 L CA 1.653 56.447 54.840 -0.077 0.000 0.749 281 L CB -0.963 40.963 42.059 -0.222 0.000 0.893 281 L HN -0.016 nan 8.230 nan 0.000 0.432 282 Y N -0.126 120.156 120.300 -0.031 0.000 2.128 282 Y HA -0.238 4.288 4.550 -0.040 0.000 0.284 282 Y C 2.960 178.895 175.900 0.059 0.000 1.154 282 Y CA 1.697 59.757 58.100 -0.066 0.000 1.149 282 Y CB -1.322 36.969 38.460 -0.283 0.000 0.976 282 Y HN 0.383 nan 8.280 nan 0.000 0.505 283 H N -1.088 118.162 119.070 0.300 0.000 2.387 283 H HA -0.139 4.393 4.556 -0.040 0.000 0.299 283 H C 2.515 177.934 175.328 0.151 0.000 1.090 283 H CA 1.583 57.771 56.048 0.233 0.000 1.332 283 H CB -0.282 29.604 29.762 0.206 0.000 1.386 283 H HN 0.327 nan 8.280 nan 0.000 0.516 284 S N 0.383 116.232 115.700 0.248 0.000 2.359 284 S HA -0.116 4.330 4.470 -0.040 0.000 0.224 284 S C 2.389 177.093 174.600 0.173 0.000 1.035 284 S CA 1.012 59.311 58.200 0.165 0.000 1.018 284 S CB -0.389 62.887 63.200 0.126 0.000 0.876 284 S HN 0.310 nan 8.310 nan 0.000 0.448 285 L N 0.571 121.929 121.223 0.225 0.000 2.042 285 L HA -0.134 4.182 4.340 -0.040 0.000 0.210 285 L C 2.838 179.880 176.870 0.287 0.000 1.076 285 L CA 1.797 56.828 54.840 0.320 0.000 0.749 285 L CB -0.571 41.657 42.059 0.281 0.000 0.893 285 L HN 0.390 nan 8.230 nan 0.000 0.432 286 M N -0.645 119.070 119.600 0.192 0.000 2.279 286 M HA -0.212 4.244 4.480 -0.040 0.000 0.264 286 M C 2.307 178.673 176.300 0.110 0.000 1.062 286 M CA 1.550 56.929 55.300 0.133 0.000 1.099 286 M CB -0.313 32.328 32.600 0.069 0.000 1.394 286 M HN 0.136 nan 8.290 nan 0.000 0.426 287 K N 0.410 120.871 120.400 0.103 0.000 2.228 287 K HA -0.048 4.248 4.320 -0.040 0.000 0.202 287 K C 1.840 178.421 176.600 -0.032 0.000 1.051 287 K CA 0.872 57.188 56.287 0.048 0.000 0.960 287 K CB 0.253 32.788 32.500 0.057 0.000 0.743 287 K HN 0.328 nan 8.250 nan 0.000 0.458 288 R N -0.929 119.507 120.500 -0.106 0.000 2.206 288 R HA 0.080 4.396 4.340 -0.040 0.000 0.198 288 R C 0.046 176.005 176.300 -0.568 0.000 0.986 288 R CA 0.408 56.261 56.100 -0.411 0.000 1.029 288 R CB 0.374 30.273 30.300 -0.668 0.000 0.966 288 R HN 0.051 nan 8.270 nan 0.000 0.487 289 Y N 0.200 120.531 120.300 0.051 0.000 2.570 289 Y HA 0.320 4.846 4.550 -0.040 0.000 0.345 289 Y C -2.047 173.879 175.900 0.044 0.000 1.014 289 Y CA -3.129 55.001 58.100 0.049 0.000 1.063 289 Y CB 1.205 39.703 38.460 0.063 0.000 1.272 289 Y HN -0.143 nan 8.280 nan 0.000 0.477 290 P HA 0.197 nan 4.420 nan 0.000 0.225 290 P C -0.568 176.796 177.300 0.106 0.000 1.768 290 P CA 0.424 63.594 63.100 0.116 0.000 0.943 290 P CB -0.485 31.269 31.700 0.090 0.000 1.936 291 I N 1.342 121.983 120.570 0.118 0.000 2.371 291 I HA 0.023 4.169 4.170 -0.040 0.000 0.290 291 I C 1.639 177.803 176.117 0.079 0.000 1.028 291 I CA -0.214 61.140 61.300 0.090 0.000 1.345 291 I CB 1.721 39.773 38.000 0.087 0.000 1.407 291 I HN -0.028 nan 8.210 nan 0.000 0.501 292 V N 1.505 121.478 119.914 0.099 0.000 3.477 292 V HA 0.376 4.472 4.120 -0.040 0.000 0.297 292 V C 0.340 176.555 176.094 0.201 0.000 1.433 292 V CA -0.046 62.350 62.300 0.160 0.000 1.052 292 V CB 0.235 32.202 31.823 0.240 0.000 0.895 292 V HN 0.634 nan 8.190 nan 0.000 0.438 293 S N 0.116 115.902 115.700 0.143 0.000 2.543 293 S HA 0.776 5.222 4.470 -0.040 0.000 0.273 293 S C -1.381 173.219 174.600 0.000 0.000 1.152 293 S CA -0.513 57.750 58.200 0.106 0.000 0.910 293 S CB 1.693 64.991 63.200 0.163 0.000 1.105 293 S HN 0.342 nan 8.310 nan 0.000 0.465 294 I N 3.261 123.796 120.570 -0.058 0.000 2.499 294 I HA 0.452 4.598 4.170 -0.040 0.000 0.288 294 I C -0.383 175.638 176.117 -0.161 0.000 1.048 294 I CA -0.547 60.650 61.300 -0.171 0.000 1.062 294 I CB 2.058 39.897 38.000 -0.269 0.000 1.238 294 I HN 0.638 nan 8.210 nan 0.000 0.426 295 E N 5.645 125.735 120.200 -0.184 0.000 2.183 295 E HA 0.196 4.521 4.350 -0.040 0.000 0.271 295 E C -0.922 175.581 176.600 -0.162 0.000 0.919 295 E CA -0.480 55.857 56.400 -0.105 0.000 0.781 295 E CB 1.103 30.759 29.700 -0.074 0.000 1.140 295 E HN 0.517 nan 8.360 nan 0.000 0.402 296 D N 4.445 124.846 120.400 0.002 0.000 2.740 296 D HA -0.146 4.470 4.640 -0.040 0.000 0.231 296 D C -1.820 174.214 176.300 -0.443 0.000 1.194 296 D CA 0.402 54.400 54.000 -0.003 0.000 0.673 296 D CB -0.355 40.463 40.800 0.030 0.000 0.995 296 D HN 0.451 nan 8.370 nan 0.000 0.411 297 P HA -0.090 nan 4.420 nan 0.000 0.221 297 P C 0.356 176.792 177.300 -1.441 0.000 1.150 297 P CA 1.038 63.392 63.100 -1.244 0.000 0.800 297 P CB 0.288 31.019 31.700 -1.614 0.000 0.787 298 F N -0.879 118.540 119.950 -0.886 0.000 2.664 298 F HA 0.638 5.140 4.527 -0.041 0.000 0.329 298 F C 0.653 176.408 175.800 -0.075 0.000 1.090 298 F CA -1.540 56.101 58.000 -0.598 0.000 0.978 298 F CB 0.250 38.826 39.000 -0.707 0.000 1.378 298 F HN -0.245 nan 8.300 nan 0.000 0.495 299 A N 0.052 122.953 122.820 0.134 0.000 2.313 299 A HA 0.300 4.596 4.320 -0.040 0.000 0.261 299 A C 1.127 178.724 177.584 0.022 0.000 1.090 299 A CA -0.161 51.832 52.037 -0.073 0.000 0.807 299 A CB 0.017 18.653 19.000 -0.606 0.000 1.055 299 A HN 0.916 nan 8.150 nan 0.000 0.492 300 E N -0.296 119.861 120.200 -0.072 0.000 2.333 300 E HA -0.147 4.179 4.350 -0.040 0.000 0.198 300 E C -0.534 175.862 176.600 -0.340 0.000 1.007 300 E CA 1.380 57.686 56.400 -0.158 0.000 0.845 300 E CB 0.009 29.683 29.700 -0.043 0.000 0.766 300 E HN 0.599 nan 8.360 nan 0.000 0.507 301 D N 0.598 120.841 120.400 -0.263 0.000 2.620 301 D HA 0.033 4.648 4.640 -0.040 0.000 0.260 301 D C -0.579 175.580 176.300 -0.235 0.000 1.367 301 D CA -0.084 53.722 54.000 -0.324 0.000 0.805 301 D CB 0.418 41.257 40.800 0.065 0.000 1.096 301 D HN -0.023 nan 8.370 nan 0.000 0.488 302 D N -0.088 120.182 120.400 -0.216 0.000 2.845 302 D HA 0.051 4.667 4.640 -0.040 0.000 0.235 302 D C 1.008 177.391 176.300 0.138 0.000 1.158 302 D CA -0.377 53.607 54.000 -0.027 0.000 0.990 302 D CB -0.317 40.407 40.800 -0.126 0.000 1.094 302 D HN 0.165 nan 8.370 nan 0.000 0.486 303 W N 0.487 121.869 121.300 0.137 0.000 2.342 303 W HA -0.093 4.542 4.660 -0.041 0.000 0.297 303 W C 2.271 178.890 176.519 0.167 0.000 1.213 303 W CA 0.479 57.892 57.345 0.113 0.000 1.251 303 W CB 0.064 29.541 29.460 0.028 0.000 1.136 303 W HN 0.307 nan 8.180 nan 0.000 0.526 304 E N 0.063 120.462 120.200 0.331 0.000 2.110 304 E HA -0.200 4.125 4.350 -0.040 0.000 0.193 304 E C 2.290 178.977 176.600 0.144 0.000 0.988 304 E CA 1.320 57.849 56.400 0.215 0.000 0.804 304 E CB -0.242 29.544 29.700 0.144 0.000 0.745 304 E HN 0.205 nan 8.360 nan 0.000 0.458 305 A N 0.154 122.985 122.820 0.018 0.000 1.930 305 A HA -0.167 4.128 4.320 -0.040 0.000 0.217 305 A C 1.674 179.049 177.584 -0.348 0.000 1.175 305 A CA 1.121 52.942 52.037 -0.360 0.000 0.627 305 A CB -0.944 17.611 19.000 -0.741 0.000 0.815 305 A HN 0.387 nan 8.150 nan 0.000 0.443 306 W N 0.385 121.611 121.300 -0.123 0.000 2.333 306 W HA -0.137 4.499 4.660 -0.040 0.000 0.316 306 W C 2.929 179.584 176.519 0.226 0.000 1.215 306 W CA 1.814 59.240 57.345 0.135 0.000 1.278 306 W CB -0.807 28.731 29.460 0.130 0.000 1.154 306 W HN 0.241 nan 8.180 nan 0.000 0.486 307 S N -1.326 114.640 115.700 0.443 0.000 2.370 307 S HA -0.309 4.136 4.470 -0.040 0.000 0.226 307 S C 1.543 176.337 174.600 0.323 0.000 1.033 307 S CA 1.903 60.316 58.200 0.355 0.000 1.011 307 S CB -0.668 62.703 63.200 0.284 0.000 0.852 307 S HN 0.430 nan 8.310 nan 0.000 0.457 308 H N 0.005 119.186 119.070 0.185 0.000 2.357 308 H HA -0.020 4.512 4.556 -0.040 0.000 0.301 308 H C 1.848 177.297 175.328 0.202 0.000 1.082 308 H CA 1.703 57.840 56.048 0.147 0.000 1.342 308 H CB -0.396 29.413 29.762 0.079 0.000 1.389 308 H HN 0.367 nan 8.280 nan 0.000 0.511 309 F N -0.017 119.982 119.950 0.083 0.000 2.102 309 F HA -0.150 4.352 4.527 -0.041 0.000 0.298 309 F C 2.055 177.921 175.800 0.111 0.000 1.105 309 F CA 1.343 59.408 58.000 0.107 0.000 1.239 309 F CB -0.972 38.165 39.000 0.228 0.000 0.991 309 F HN 0.259 nan 8.300 nan 0.000 0.474 310 F N 1.307 121.247 119.950 -0.015 0.000 2.250 310 F HA -0.174 4.329 4.527 -0.040 0.000 0.301 310 F C 2.317 178.023 175.800 -0.157 0.000 1.077 310 F CA 1.685 59.612 58.000 -0.121 0.000 1.348 310 F CB -0.550 38.493 39.000 0.071 0.000 1.040 310 F HN -0.099 nan 8.300 nan 0.000 0.509 311 K N -0.773 119.600 120.400 -0.044 0.000 2.160 311 K HA -0.164 4.131 4.320 -0.040 0.000 0.206 311 K C 0.880 177.337 176.600 -0.238 0.000 1.047 311 K CA 1.808 58.033 56.287 -0.103 0.000 0.930 311 K CB -0.233 32.216 32.500 -0.085 0.000 0.720 311 K HN 0.440 nan 8.250 nan 0.000 0.450 312 T N -4.556 109.815 114.554 -0.305 0.000 3.475 312 T HA 0.385 4.711 4.350 -0.040 0.000 0.310 312 T C 0.840 175.387 174.700 -0.255 0.000 0.963 312 T CA -0.028 61.935 62.100 -0.229 0.000 0.985 312 T CB 1.000 69.781 68.868 -0.144 0.000 1.198 312 T HN 0.058 nan 8.240 nan 0.000 0.508 313 A N 1.907 124.399 122.820 -0.547 0.000 1.843 313 A HA 0.579 4.874 4.320 -0.040 0.000 0.213 313 A C 2.320 179.660 177.584 -0.406 0.000 1.202 313 A CA 1.293 52.916 52.037 -0.689 0.000 0.607 313 A CB -1.222 17.191 19.000 -0.979 0.000 0.847 313 A HN 1.539 nan 8.150 nan 0.000 0.445 314 G N -1.110 107.439 108.800 -0.419 0.000 2.179 314 G HA2 -0.242 3.693 3.960 -0.040 0.000 0.260 314 G HA3 -0.242 3.693 3.960 -0.040 0.000 0.260 314 G C 0.342 175.096 174.900 -0.242 0.000 0.977 314 G CA 0.718 45.647 45.100 -0.285 0.000 0.641 314 G HN 1.471 nan 8.290 nan 0.000 0.533 315 I N -3.340 117.073 120.570 -0.262 0.000 3.436 315 I HA 0.773 4.919 4.170 -0.040 0.000 0.300 315 I C 0.225 176.214 176.117 -0.214 0.000 1.131 315 I CA -1.511 59.675 61.300 -0.190 0.000 1.001 315 I CB 1.324 39.267 38.000 -0.096 0.000 1.305 315 I HN 0.045 nan 8.210 nan 0.000 0.494 316 Q N 1.826 121.531 119.800 -0.158 0.000 2.289 316 Q HA 0.282 4.598 4.340 -0.040 0.000 0.273 316 Q C -1.363 174.631 176.000 -0.011 0.000 1.029 316 Q CA -0.171 55.561 55.803 -0.119 0.000 0.896 316 Q CB 0.723 29.485 28.738 0.040 0.000 1.182 316 Q HN 0.483 nan 8.270 nan 0.000 0.385 317 I N 5.862 126.457 120.570 0.042 0.000 2.390 317 I HA 0.230 4.376 4.170 -0.040 0.000 0.283 317 I C -0.580 175.572 176.117 0.059 0.000 1.016 317 I CA -0.663 60.699 61.300 0.103 0.000 1.151 317 I CB 1.189 39.365 38.000 0.295 0.000 1.293 317 I HN 0.413 nan 8.210 nan 0.000 0.458 318 V N 5.606 125.554 119.914 0.057 0.000 2.432 318 V HA 0.600 4.695 4.120 -0.040 0.000 0.275 318 V C 0.753 176.948 176.094 0.169 0.000 1.043 318 V CA -0.756 61.567 62.300 0.038 0.000 0.925 318 V CB 1.324 33.143 31.823 -0.007 0.000 0.985 318 V HN 0.812 nan 8.190 nan 0.000 0.466 319 A N 3.044 125.914 122.820 0.083 0.000 2.289 319 A HA 0.575 4.871 4.320 -0.040 0.000 0.298 319 A C 0.292 177.899 177.584 0.038 0.000 1.208 319 A CA -0.203 51.852 52.037 0.030 0.000 0.845 319 A CB 0.791 19.718 19.000 -0.121 0.000 1.125 319 A HN 0.895 nan 8.150 nan 0.000 0.517 320 D N 0.631 121.050 120.400 0.032 0.000 3.074 320 D HA -0.000 4.616 4.640 -0.040 0.000 0.227 320 D C 0.659 176.948 176.300 -0.018 0.000 1.553 320 D CA 0.445 54.454 54.000 0.015 0.000 1.347 320 D CB 0.119 40.934 40.800 0.025 0.000 1.021 320 D HN 0.384 nan 8.370 nan 0.000 0.260 321 D N 0.396 120.786 120.400 -0.017 0.000 2.264 321 D HA -0.089 4.526 4.640 -0.040 0.000 0.208 321 D C 2.032 178.282 176.300 -0.083 0.000 0.966 321 D CA 0.237 54.218 54.000 -0.031 0.000 0.864 321 D CB 0.016 40.797 40.800 -0.031 0.000 0.933 321 D HN 0.162 nan 8.370 nan 0.000 0.499 322 L N 0.645 121.744 121.223 -0.206 0.000 2.083 322 L HA -0.135 4.181 4.340 -0.040 0.000 0.209 322 L C 1.998 178.699 176.870 -0.282 0.000 1.083 322 L CA 1.869 56.427 54.840 -0.470 0.000 0.752 322 L CB -0.423 41.037 42.059 -0.998 0.000 0.899 322 L HN 0.096 nan 8.230 nan 0.000 0.433 323 T N -4.991 109.478 114.554 -0.142 0.000 2.954 323 T HA 0.135 4.461 4.350 -0.040 0.000 0.252 323 T C 0.815 175.497 174.700 -0.029 0.000 0.983 323 T CA 0.371 62.438 62.100 -0.056 0.000 0.941 323 T CB -0.496 68.369 68.868 -0.004 0.000 1.141 323 T HN 0.432 nan 8.240 nan 0.000 0.500 324 V N 1.210 121.113 119.914 -0.018 0.000 5.176 324 V HA -0.252 3.844 4.120 -0.040 0.000 0.252 324 V C 0.449 176.540 176.094 -0.005 0.000 0.665 324 V CA 0.836 63.137 62.300 0.002 0.000 0.654 324 V CB -3.493 28.348 31.823 0.029 0.000 0.440 324 V HN 0.766 nan 8.190 nan 0.000 0.806 325 T N -1.086 113.462 114.554 -0.011 0.000 3.897 325 T HA -0.269 4.057 4.350 -0.040 0.000 0.353 325 T C 0.258 174.937 174.700 -0.035 0.000 0.758 325 T CA 1.547 63.634 62.100 -0.021 0.000 1.883 325 T CB -1.545 67.317 68.868 -0.009 0.000 1.849 325 T HN 1.328 nan 8.240 nan 0.000 0.791 326 N N 0.819 119.494 118.700 -0.042 0.000 2.476 326 N HA 0.311 5.027 4.740 -0.040 0.000 0.257 326 N C -1.793 173.670 175.510 -0.079 0.000 0.970 326 N CA -2.427 50.593 53.050 -0.051 0.000 0.938 326 N CB 2.005 40.468 38.487 -0.040 0.000 1.144 326 N HN -0.071 nan 8.380 nan 0.000 0.500 327 P HA -0.146 nan 4.420 nan 0.000 0.217 327 P C 1.011 178.238 177.300 -0.122 0.000 1.148 327 P CA 1.329 64.359 63.100 -0.117 0.000 0.828 327 P CB 0.500 32.142 31.700 -0.096 0.000 0.783 328 K N -0.458 119.884 120.400 -0.097 0.000 2.026 328 K HA -0.113 4.183 4.320 -0.040 0.000 0.208 328 K C 2.156 178.691 176.600 -0.109 0.000 1.048 328 K CA 1.377 57.604 56.287 -0.099 0.000 0.929 328 K CB -0.191 32.260 32.500 -0.081 0.000 0.713 328 K HN 0.133 nan 8.250 nan 0.000 0.439 329 R N 0.101 120.550 120.500 -0.085 0.000 2.200 329 R HA 0.069 4.385 4.340 -0.040 0.000 0.208 329 R C 2.223 178.506 176.300 -0.029 0.000 1.033 329 R CA 0.469 56.550 56.100 -0.033 0.000 1.000 329 R CB -0.060 30.235 30.300 -0.007 0.000 0.906 329 R HN 0.159 nan 8.270 nan 0.000 0.462 330 I N 0.775 121.272 120.570 -0.121 0.000 2.315 330 I HA -0.216 3.930 4.170 -0.040 0.000 0.248 330 I C 2.541 178.473 176.117 -0.309 0.000 1.117 330 I CA 1.074 62.223 61.300 -0.252 0.000 1.404 330 I CB -0.246 37.543 38.000 -0.351 0.000 1.071 330 I HN 0.131 nan 8.210 nan 0.000 0.419 331 A N 0.271 122.947 122.820 -0.240 0.000 1.902 331 A HA -0.219 4.077 4.320 -0.040 0.000 0.217 331 A C 2.392 179.850 177.584 -0.211 0.000 1.181 331 A CA 2.516 54.418 52.037 -0.225 0.000 0.623 331 A CB -1.140 17.753 19.000 -0.178 0.000 0.818 331 A HN 0.379 nan 8.150 nan 0.000 0.443 332 T N 0.342 114.760 114.554 -0.227 0.000 2.708 332 T HA -0.042 4.284 4.350 -0.040 0.000 0.266 332 T C 2.241 176.768 174.700 -0.289 0.000 1.037 332 T CA 1.737 63.622 62.100 -0.358 0.000 1.146 332 T CB -0.513 68.000 68.868 -0.591 0.000 0.865 332 T HN 0.609 nan 8.240 nan 0.000 0.435 333 A N 0.893 123.688 122.820 -0.042 0.000 1.933 333 A HA -0.020 4.276 4.320 -0.040 0.000 0.218 333 A C 2.289 179.995 177.584 0.203 0.000 1.175 333 A CA 1.222 53.415 52.037 0.260 0.000 0.628 333 A CB -0.800 18.460 19.000 0.434 0.000 0.814 333 A HN 0.514 nan 8.150 nan 0.000 0.444 334 I N -0.589 119.996 120.570 0.026 0.000 2.179 334 I HA -0.249 3.897 4.170 -0.040 0.000 0.242 334 I C 2.548 178.674 176.117 0.015 0.000 1.088 334 I CA 1.781 63.091 61.300 0.018 0.000 1.357 334 I CB -0.230 37.623 38.000 -0.245 0.000 1.051 334 I HN 0.425 nan 8.210 nan 0.000 0.409 335 E N 1.763 121.925 120.200 -0.064 0.000 2.058 335 E HA -0.234 4.092 4.350 -0.040 0.000 0.194 335 E C 1.860 178.439 176.600 -0.034 0.000 0.997 335 E CA 1.722 58.081 56.400 -0.068 0.000 0.801 335 E CB -0.111 29.511 29.700 -0.130 0.000 0.746 335 E HN 0.333 nan 8.360 nan 0.000 0.450 336 K N 0.407 120.784 120.400 -0.039 0.000 2.487 336 K HA 0.074 4.370 4.320 -0.040 0.000 0.192 336 K C -0.245 176.403 176.600 0.080 0.000 1.027 336 K CA 0.249 56.545 56.287 0.014 0.000 1.054 336 K CB 0.085 32.590 32.500 0.008 0.000 0.824 336 K HN 0.029 nan 8.250 nan 0.000 0.510 337 K N 0.061 120.497 120.400 0.060 0.000 3.730 337 K HA -0.236 4.060 4.320 -0.040 0.000 0.276 337 K C 0.465 176.968 176.600 -0.162 0.000 0.904 337 K CA 0.216 56.484 56.287 -0.031 0.000 0.741 337 K CB -1.228 31.317 32.500 0.076 0.000 1.542 337 K HN 0.366 nan 8.250 nan 0.000 0.446 338 A N -0.079 122.713 122.820 -0.046 0.000 2.095 338 A HA 0.478 4.774 4.320 -0.040 0.000 0.212 338 A C 0.752 178.336 177.584 -0.001 0.000 1.162 338 A CA 1.197 53.315 52.037 0.136 0.000 0.753 338 A CB 0.377 19.556 19.000 0.298 0.000 0.840 338 A HN 0.698 nan 8.150 nan 0.000 0.468 339 A N -0.550 121.946 122.820 -0.539 0.000 2.557 339 A HA 0.574 4.869 4.320 -0.040 0.000 0.292 339 A C -1.304 175.503 177.584 -1.295 0.000 1.139 339 A CA 0.222 51.854 52.037 -0.674 0.000 0.665 339 A CB 0.469 19.231 19.000 -0.396 0.000 1.285 339 A HN 0.266 nan 8.150 nan 0.000 0.433 340 D N -1.397 118.414 120.400 -0.982 0.000 2.651 340 D HA 0.532 5.147 4.640 -0.040 0.000 0.280 340 D C -0.260 175.576 176.300 -0.774 0.000 1.496 340 D CA 0.737 54.078 54.000 -1.098 0.000 0.792 340 D CB 0.383 41.167 40.800 -0.027 0.000 1.144 340 D HN 1.231 nan 8.370 nan 0.000 0.470 341 A N 0.218 122.550 122.820 -0.814 0.000 2.520 341 A HA 0.631 4.927 4.320 -0.040 0.000 0.298 341 A C -1.875 175.685 177.584 -0.041 0.000 1.051 341 A CA -0.940 50.970 52.037 -0.212 0.000 0.690 341 A CB 1.543 20.526 19.000 -0.028 0.000 1.281 341 A HN 0.206 nan 8.150 nan 0.000 0.402 342 L N 1.986 123.348 121.223 0.232 0.000 2.307 342 L HA 0.741 5.057 4.340 -0.040 0.000 0.284 342 L C -0.928 175.984 176.870 0.069 0.000 1.023 342 L CA -0.611 54.362 54.840 0.222 0.000 0.810 342 L CB 1.327 43.517 42.059 0.217 0.000 1.231 342 L HN 0.682 nan 8.230 nan 0.000 0.423 343 L N 5.579 126.833 121.223 0.050 0.000 2.315 343 L HA 0.344 4.660 4.340 -0.040 0.000 0.283 343 L C -0.552 176.333 176.870 0.025 0.000 1.089 343 L CA 0.315 55.170 54.840 0.025 0.000 0.833 343 L CB 0.678 42.752 42.059 0.024 0.000 1.170 343 L HN 0.708 nan 8.230 nan 0.000 0.442 344 L N 5.869 127.104 121.223 0.020 0.000 2.268 344 L HA 0.617 4.932 4.340 -0.040 0.000 0.289 344 L C -0.231 176.666 176.870 0.045 0.000 1.064 344 L CA -0.101 54.752 54.840 0.021 0.000 0.824 344 L CB 0.578 42.644 42.059 0.012 0.000 1.202 344 L HN 0.789 nan 8.230 nan 0.000 0.433 345 A N 4.535 127.378 122.820 0.038 0.000 2.360 345 A HA 0.423 4.718 4.320 -0.040 0.000 0.309 345 A C 0.783 178.386 177.584 0.031 0.000 1.311 345 A CA -0.388 51.677 52.037 0.046 0.000 0.805 345 A CB 0.991 20.014 19.000 0.038 0.000 1.144 345 A HN 0.754 nan 8.150 nan 0.000 0.486 346 V N 1.034 120.972 119.914 0.040 0.000 2.469 346 V HA -0.213 3.882 4.120 -0.040 0.000 0.251 346 V C 1.796 177.883 176.094 -0.012 0.000 1.064 346 V CA 2.234 64.544 62.300 0.017 0.000 1.066 346 V CB -0.834 30.997 31.823 0.014 0.000 0.667 346 V HN 0.917 nan 8.190 nan 0.000 0.461 347 N N 0.194 118.886 118.700 -0.013 0.000 2.461 347 N HA -0.103 4.613 4.740 -0.040 0.000 0.188 347 N C 1.668 177.166 175.510 -0.019 0.000 1.134 347 N CA 0.908 53.941 53.050 -0.028 0.000 0.878 347 N CB -0.156 38.311 38.487 -0.033 0.000 0.972 347 N HN 0.681 nan 8.380 nan 0.000 0.456 348 Q N -0.254 119.541 119.800 -0.008 0.000 2.172 348 Q HA 0.002 4.318 4.340 -0.040 0.000 0.200 348 Q C 1.278 177.274 176.000 -0.006 0.000 0.964 348 Q CA 1.038 56.838 55.803 -0.004 0.000 0.855 348 Q CB 0.187 28.927 28.738 0.003 0.000 0.918 348 Q HN 0.385 nan 8.270 nan 0.000 0.444 349 I N -2.577 117.986 120.570 -0.012 0.000 3.971 349 I HA 0.233 4.379 4.170 -0.040 0.000 0.303 349 I C 1.013 177.117 176.117 -0.022 0.000 1.233 349 I CA 1.377 62.667 61.300 -0.015 0.000 1.346 349 I CB 1.204 39.194 38.000 -0.017 0.000 1.273 349 I HN 0.159 nan 8.210 nan 0.000 0.448 350 G N 0.490 109.274 108.800 -0.028 0.000 2.211 350 G HA2 -0.151 3.785 3.960 -0.040 0.000 0.201 350 G HA3 -0.151 3.785 3.960 -0.040 0.000 0.201 350 G C 0.426 175.299 174.900 -0.045 0.000 0.997 350 G CA 0.237 45.313 45.100 -0.040 0.000 0.652 350 G HN 0.736 nan 8.290 nan 0.000 0.500 351 T N -2.086 112.448 114.554 -0.034 0.000 2.906 351 T HA 0.665 4.991 4.350 -0.040 0.000 0.295 351 T C 0.993 175.680 174.700 -0.021 0.000 1.075 351 T CA -0.041 62.040 62.100 -0.031 0.000 1.005 351 T CB 2.116 70.978 68.868 -0.009 0.000 1.136 351 T HN 0.830 nan 8.240 nan 0.000 0.498 352 L N 1.794 123.005 121.223 -0.019 0.000 2.046 352 L HA 0.055 4.371 4.340 -0.040 0.000 0.208 352 L C 2.562 179.455 176.870 0.039 0.000 1.077 352 L CA 1.992 56.848 54.840 0.027 0.000 0.747 352 L CB -1.326 40.766 42.059 0.054 0.000 0.896 352 L HN 0.856 nan 8.230 nan 0.000 0.432 353 S N -0.293 115.425 115.700 0.030 0.000 2.353 353 S HA -0.241 4.205 4.470 -0.040 0.000 0.222 353 S C 1.803 176.409 174.600 0.009 0.000 1.035 353 S CA 1.773 59.987 58.200 0.024 0.000 1.025 353 S CB -0.347 62.869 63.200 0.027 0.000 0.902 353 S HN 0.563 nan 8.310 nan 0.000 0.440 354 E N 0.709 120.910 120.200 0.002 0.000 2.110 354 E HA -0.077 4.249 4.350 -0.040 0.000 0.193 354 E C 2.255 178.845 176.600 -0.015 0.000 0.988 354 E CA 1.185 57.578 56.400 -0.012 0.000 0.804 354 E CB -0.107 29.584 29.700 -0.016 0.000 0.745 354 E HN 0.328 nan 8.360 nan 0.000 0.458 355 S N 0.585 116.285 115.700 -0.001 0.000 2.383 355 S HA -0.080 4.366 4.470 -0.040 0.000 0.227 355 S C 1.972 176.573 174.600 0.001 0.000 1.026 355 S CA 0.654 58.857 58.200 0.004 0.000 0.981 355 S CB -0.053 63.168 63.200 0.035 0.000 0.818 355 S HN 0.202 nan 8.310 nan 0.000 0.472 356 I N 1.078 121.657 120.570 0.015 0.000 2.353 356 I HA -0.133 4.013 4.170 -0.040 0.000 0.248 356 I C 2.461 178.571 176.117 -0.011 0.000 1.119 356 I CA 0.934 62.243 61.300 0.016 0.000 1.417 356 I CB -0.138 37.879 38.000 0.028 0.000 1.078 356 I HN 0.134 nan 8.210 nan 0.000 0.421 357 K N 1.743 122.130 120.400 -0.022 0.000 2.032 357 K HA -0.137 4.159 4.320 -0.040 0.000 0.209 357 K C 2.045 178.597 176.600 -0.078 0.000 1.048 357 K CA 1.937 58.199 56.287 -0.042 0.000 0.927 357 K CB -0.585 31.891 32.500 -0.040 0.000 0.712 357 K HN 0.263 nan 8.250 nan 0.000 0.441 358 A N 0.500 123.268 122.820 -0.087 0.000 1.908 358 A HA -0.099 4.196 4.320 -0.040 0.000 0.218 358 A C 2.390 179.861 177.584 -0.187 0.000 1.181 358 A CA 2.357 54.316 52.037 -0.130 0.000 0.627 358 A CB -1.146 17.794 19.000 -0.100 0.000 0.818 358 A HN 0.425 nan 8.150 nan 0.000 0.445 359 A N -0.769 121.944 122.820 -0.179 0.000 1.883 359 A HA -0.242 4.054 4.320 -0.040 0.000 0.217 359 A C 2.138 179.523 177.584 -0.332 0.000 1.186 359 A CA 1.787 53.626 52.037 -0.330 0.000 0.624 359 A CB -0.642 18.238 19.000 -0.201 0.000 0.822 359 A HN 0.659 nan 8.150 nan 0.000 0.444 360 Q N -0.648 119.096 119.800 -0.094 0.000 2.124 360 Q HA -0.174 4.142 4.340 -0.040 0.000 0.202 360 Q C 1.535 177.516 176.000 -0.032 0.000 0.977 360 Q CA 1.428 57.247 55.803 0.027 0.000 0.850 360 Q CB -0.201 28.555 28.738 0.030 0.000 0.901 360 Q HN 0.596 nan 8.270 nan 0.000 0.429 361 D N -0.086 120.241 120.400 -0.121 0.000 2.117 361 D HA -0.094 4.522 4.640 -0.040 0.000 0.197 361 D C 2.026 178.174 176.300 -0.253 0.000 0.987 361 D CA 1.156 55.053 54.000 -0.172 0.000 0.829 361 D CB -0.168 40.506 40.800 -0.210 0.000 0.961 361 D HN 0.042 nan 8.370 nan 0.000 0.460 362 S N 0.389 115.889 115.700 -0.333 0.000 2.353 362 S HA -0.143 4.302 4.470 -0.040 0.000 0.222 362 S C 1.828 176.385 174.600 -0.072 0.000 1.035 362 S CA 0.697 58.672 58.200 -0.375 0.000 1.025 362 S CB -0.456 62.569 63.200 -0.291 0.000 0.902 362 S HN 0.156 nan 8.310 nan 0.000 0.440 363 F N 2.002 121.953 119.950 0.003 0.000 2.161 363 F HA -0.082 4.419 4.527 -0.043 0.000 0.300 363 F C 2.599 178.409 175.800 0.017 0.000 1.089 363 F CA 0.268 58.289 58.000 0.036 0.000 1.282 363 F CB -1.269 37.740 39.000 0.015 0.000 1.010 363 F HN 0.200 nan 8.300 nan 0.000 0.485 364 A N -0.450 122.458 122.820 0.147 0.000 1.969 364 A HA 0.105 4.401 4.320 -0.040 0.000 0.218 364 A C 2.233 179.842 177.584 0.041 0.000 1.169 364 A CA 1.388 53.463 52.037 0.063 0.000 0.635 364 A CB -1.011 17.992 19.000 0.005 0.000 0.810 364 A HN 0.241 nan 8.150 nan 0.000 0.445 365 A N -1.737 121.087 122.820 0.008 0.000 2.278 365 A HA 0.436 4.732 4.320 -0.040 0.000 0.212 365 A C 1.630 179.350 177.584 0.228 0.000 1.213 365 A CA 1.035 53.088 52.037 0.026 0.000 0.840 365 A CB -0.909 17.976 19.000 -0.192 0.000 0.866 365 A HN 1.826 nan 8.150 nan 0.000 0.489 366 G N -2.248 106.712 108.800 0.266 0.000 2.136 366 G HA2 -0.254 3.682 3.960 -0.040 0.000 0.242 366 G HA3 -0.254 3.682 3.960 -0.040 0.000 0.242 366 G C -0.145 175.072 174.900 0.528 0.000 0.989 366 G CA 0.138 45.450 45.100 0.354 0.000 0.682 366 G HN 0.363 nan 8.290 nan 0.000 0.522 367 W N 0.343 121.728 121.300 0.142 0.000 2.161 367 W HA 0.607 5.242 4.660 -0.041 0.000 0.344 367 W C 1.093 177.608 176.519 -0.006 0.000 1.262 367 W CA 0.233 57.614 57.345 0.060 0.000 1.270 367 W CB 0.386 29.838 29.460 -0.013 0.000 1.126 367 W HN 0.444 nan 8.180 nan 0.000 0.598 368 G N 0.044 108.808 108.800 -0.059 0.000 2.528 368 G HA2 0.537 4.472 3.960 -0.040 0.000 0.289 368 G HA3 0.537 4.472 3.960 -0.040 0.000 0.289 368 G C -1.623 173.312 174.900 0.058 0.000 1.192 368 G CA -0.637 44.421 45.100 -0.070 0.000 0.921 368 G HN 0.272 nan 8.290 nan 0.000 0.512 369 V N 1.313 121.278 119.914 0.086 0.000 2.482 369 V HA 0.370 4.466 4.120 -0.040 0.000 0.295 369 V C -0.172 175.951 176.094 0.048 0.000 1.026 369 V CA -0.489 61.793 62.300 -0.031 0.000 0.856 369 V CB 1.635 33.277 31.823 -0.302 0.000 1.001 369 V HN 0.795 nan 8.190 nan 0.000 0.424 370 M N 5.670 125.274 119.600 0.006 0.000 2.055 370 M HA 0.480 4.936 4.480 -0.040 0.000 0.347 370 M C -0.694 175.610 176.300 0.006 0.000 1.123 370 M CA -0.462 54.827 55.300 -0.018 0.000 1.035 370 M CB 1.102 33.625 32.600 -0.128 0.000 1.484 370 M HN 0.503 nan 8.290 nan 0.000 0.428 371 V N 3.652 123.587 119.914 0.035 0.000 2.763 371 V HA 0.132 4.228 4.120 -0.040 0.000 0.306 371 V C 0.310 176.439 176.094 0.058 0.000 1.059 371 V CA 0.135 62.466 62.300 0.052 0.000 1.138 371 V CB 1.094 32.954 31.823 0.062 0.000 0.940 371 V HN 0.896 nan 8.190 nan 0.000 0.489 372 S N 2.206 117.961 115.700 0.091 0.000 2.548 372 S HA 0.530 4.976 4.470 -0.040 0.000 0.286 372 S C -0.431 174.300 174.600 0.218 0.000 1.098 372 S CA -0.869 57.423 58.200 0.154 0.000 0.930 372 S CB 1.036 64.328 63.200 0.153 0.000 1.070 372 S HN 0.999 nan 8.310 nan 0.000 0.480 373 H N 1.801 120.902 119.070 0.052 0.000 2.639 373 H HA 0.624 5.155 4.556 -0.041 0.000 0.373 373 H C 0.063 175.413 175.328 0.038 0.000 1.372 373 H CA -1.042 55.034 56.048 0.046 0.000 1.448 373 H CB 0.402 30.188 29.762 0.039 0.000 1.544 373 H HN 0.279 nan 8.280 nan 0.000 0.615 374 R N 0.030 120.509 120.500 -0.036 0.000 2.674 374 R HA 0.094 4.410 4.340 -0.040 0.000 0.266 374 R C 1.331 177.402 176.300 -0.381 0.000 1.016 374 R CA -0.207 55.784 56.100 -0.181 0.000 1.062 374 R CB 1.213 31.468 30.300 -0.074 0.000 1.142 374 R HN 0.934 nan 8.270 nan 0.000 0.517 375 S N -0.565 114.926 115.700 -0.347 0.000 2.402 375 S HA -0.043 4.403 4.470 -0.040 0.000 0.229 375 S C 1.094 175.546 174.600 -0.248 0.000 1.021 375 S CA 0.666 58.599 58.200 -0.445 0.000 0.974 375 S CB -0.145 62.660 63.200 -0.659 0.000 0.800 375 S HN 0.682 nan 8.310 nan 0.000 0.484 376 G N 1.903 110.614 108.800 -0.148 0.000 2.546 376 G HA2 0.509 4.444 3.960 -0.040 0.000 0.320 376 G HA3 0.509 4.444 3.960 -0.040 0.000 0.320 376 G C -0.384 174.485 174.900 -0.051 0.000 0.984 376 G CA -0.390 44.662 45.100 -0.080 0.000 1.183 376 G HN 0.157 nan 8.290 nan 0.000 0.443 377 E N 0.408 120.593 120.200 -0.025 0.000 2.303 377 E HA 0.692 5.018 4.350 -0.040 0.000 0.254 377 E C 0.454 177.070 176.600 0.027 0.000 0.979 377 E CA -0.411 55.999 56.400 0.016 0.000 0.843 377 E CB 2.153 31.890 29.700 0.061 0.000 1.245 377 E HN 0.547 nan 8.360 nan 0.000 0.413 378 T N -2.974 111.605 114.554 0.042 0.000 2.716 378 T HA 0.243 4.569 4.350 -0.040 0.000 0.286 378 T C 0.734 175.467 174.700 0.055 0.000 1.052 378 T CA -0.636 61.490 62.100 0.043 0.000 1.024 378 T CB 0.886 69.774 68.868 0.032 0.000 1.349 378 T HN 0.409 nan 8.240 nan 0.000 0.525 379 E N 0.277 120.509 120.200 0.054 0.000 2.516 379 E HA -0.060 4.265 4.350 -0.040 0.000 0.199 379 E C 0.131 176.770 176.600 0.066 0.000 1.069 379 E CA 0.041 56.475 56.400 0.056 0.000 0.876 379 E CB -0.276 29.455 29.700 0.052 0.000 0.843 379 E HN 0.704 nan 8.360 nan 0.000 0.530 380 D N 2.230 122.672 120.400 0.071 0.000 2.455 380 D HA -0.041 4.575 4.640 -0.040 0.000 0.241 380 D C 0.155 176.524 176.300 0.114 0.000 1.138 380 D CA 0.823 54.880 54.000 0.094 0.000 0.877 380 D CB 1.027 41.880 40.800 0.088 0.000 1.187 380 D HN 0.134 nan 8.370 nan 0.000 0.451 381 T N 1.196 115.830 114.554 0.134 0.000 3.331 381 T HA 0.082 4.408 4.350 -0.040 0.000 0.282 381 T C 1.224 176.006 174.700 0.137 0.000 1.010 381 T CA -0.677 61.491 62.100 0.113 0.000 0.928 381 T CB -0.621 68.291 68.868 0.073 0.000 1.154 381 T HN 0.370 nan 8.240 nan 0.000 0.516 382 F N 2.729 122.707 119.950 0.045 0.000 2.146 382 F HA 0.100 4.595 4.527 -0.054 0.000 0.298 382 F C 1.810 177.639 175.800 0.048 0.000 1.096 382 F CA 1.316 59.346 58.000 0.049 0.000 1.275 382 F CB -0.104 38.923 39.000 0.045 0.000 1.008 382 F HN 0.336 nan 8.300 nan 0.000 0.480 383 I N -0.959 119.722 120.570 0.185 0.000 2.614 383 I HA -0.048 4.098 4.170 -0.040 0.000 0.258 383 I C 2.268 178.365 176.117 -0.034 0.000 1.189 383 I CA 1.182 62.532 61.300 0.083 0.000 1.462 383 I CB -1.245 36.844 38.000 0.149 0.000 1.092 383 I HN 0.123 nan 8.210 nan 0.000 0.442 384 A N 2.003 124.795 122.820 -0.046 0.000 1.877 384 A HA -0.245 4.051 4.320 -0.040 0.000 0.216 384 A C 1.825 179.327 177.584 -0.136 0.000 1.186 384 A CA 2.395 54.378 52.037 -0.090 0.000 0.620 384 A CB -0.979 17.976 19.000 -0.076 0.000 0.822 384 A HN 0.515 nan 8.150 nan 0.000 0.443 385 D N -0.869 119.434 120.400 -0.162 0.000 2.178 385 D HA -0.084 4.532 4.640 -0.040 0.000 0.202 385 D C 1.772 177.958 176.300 -0.190 0.000 0.974 385 D CA 0.970 54.885 54.000 -0.142 0.000 0.841 385 D CB -0.089 40.609 40.800 -0.170 0.000 0.953 385 D HN 0.332 nan 8.370 nan 0.000 0.478 386 L N 0.320 121.349 121.223 -0.323 0.000 2.005 386 L HA -0.085 4.231 4.340 -0.040 0.000 0.207 386 L C 2.150 178.990 176.870 -0.049 0.000 1.072 386 L CA 1.332 56.039 54.840 -0.221 0.000 0.744 386 L CB -0.732 41.227 42.059 -0.167 0.000 0.895 386 L HN 0.020 nan 8.230 nan 0.000 0.433 387 V N -1.169 118.725 119.914 -0.033 0.000 2.490 387 V HA -0.227 3.869 4.120 -0.040 0.000 0.250 387 V C 2.346 178.450 176.094 0.018 0.000 1.061 387 V CA 1.906 64.215 62.300 0.016 0.000 1.064 387 V CB -0.023 31.807 31.823 0.012 0.000 0.670 387 V HN 0.348 nan 8.190 nan 0.000 0.461 388 V N 0.595 120.489 119.914 -0.033 0.000 2.323 388 V HA -0.036 4.059 4.120 -0.040 0.000 0.244 388 V C 2.749 178.906 176.094 0.106 0.000 1.041 388 V CA 1.865 64.147 62.300 -0.030 0.000 1.025 388 V CB -1.452 30.241 31.823 -0.218 0.000 0.656 388 V HN 0.602 nan 8.190 nan 0.000 0.451 389 G N 0.025 108.898 108.800 0.122 0.000 2.513 389 G HA2 -0.252 3.684 3.960 -0.040 0.000 0.219 389 G HA3 -0.252 3.684 3.960 -0.040 0.000 0.219 389 G C 1.509 176.488 174.900 0.131 0.000 1.160 389 G CA 1.068 46.270 45.100 0.169 0.000 0.767 389 G HN 0.484 nan 8.290 nan 0.000 0.571 390 L N -1.142 120.149 121.223 0.112 0.000 2.558 390 L HA 0.262 4.578 4.340 -0.040 0.000 0.225 390 L C 1.676 178.636 176.870 0.150 0.000 1.128 390 L CA 0.197 55.131 54.840 0.157 0.000 0.868 390 L CB 0.110 42.285 42.059 0.193 0.000 1.006 390 L HN 0.273 nan 8.230 nan 0.000 0.454 391 R N 0.140 120.700 120.500 0.100 0.000 3.651 391 R HA -0.211 4.105 4.340 -0.040 0.000 0.292 391 R C 1.418 177.732 176.300 0.022 0.000 1.161 391 R CA 0.706 56.828 56.100 0.036 0.000 0.787 391 R CB -1.637 28.635 30.300 -0.046 0.000 1.249 391 R HN 0.490 nan 8.270 nan 0.000 0.476 392 T N -4.323 110.314 114.554 0.138 0.000 2.978 392 T HA 0.157 4.483 4.350 -0.040 0.000 0.262 392 T C 1.517 176.309 174.700 0.154 0.000 1.063 392 T CA 1.386 63.641 62.100 0.257 0.000 1.140 392 T CB 0.384 69.451 68.868 0.331 0.000 0.886 392 T HN 0.935 nan 8.240 nan 0.000 0.470 393 G N 1.356 110.219 108.800 0.106 0.000 2.157 393 G HA2 -0.187 3.749 3.960 -0.040 0.000 0.248 393 G HA3 -0.187 3.749 3.960 -0.040 0.000 0.248 393 G C -0.161 174.838 174.900 0.165 0.000 0.979 393 G CA 0.224 45.377 45.100 0.088 0.000 0.650 393 G HN 1.090 nan 8.290 nan 0.000 0.529 394 Q N -1.191 118.718 119.800 0.180 0.000 2.378 394 Q HA 0.772 5.088 4.340 -0.040 0.000 0.262 394 Q C -1.063 175.018 176.000 0.135 0.000 0.978 394 Q CA -1.059 54.880 55.803 0.226 0.000 0.918 394 Q CB 2.117 31.016 28.738 0.268 0.000 1.415 394 Q HN 0.769 nan 8.270 nan 0.000 0.409 395 I N 1.340 122.012 120.570 0.170 0.000 2.894 395 I HA 0.610 4.756 4.170 -0.040 0.000 0.302 395 I C -2.006 174.179 176.117 0.114 0.000 1.188 395 I CA -0.857 60.502 61.300 0.099 0.000 1.014 395 I CB 2.498 40.550 38.000 0.086 0.000 1.242 395 I HN 0.809 nan 8.210 nan 0.000 0.430 396 K N 3.543 123.955 120.400 0.020 0.000 2.640 396 K HA 0.392 4.688 4.320 -0.040 0.000 0.245 396 K C -1.157 175.233 176.600 -0.349 0.000 0.962 396 K CA -0.532 55.733 56.287 -0.037 0.000 0.896 396 K CB 1.778 34.293 32.500 0.025 0.000 1.147 396 K HN 0.515 nan 8.250 nan 0.000 0.445 397 T N 1.835 116.086 114.554 -0.505 0.000 3.460 397 T HA 0.424 4.750 4.350 -0.040 0.000 0.304 397 T C 0.034 174.340 174.700 -0.656 0.000 0.991 397 T CA 0.419 62.006 62.100 -0.856 0.000 0.975 397 T CB -0.163 68.560 68.868 -0.242 0.000 1.196 397 T HN 1.132 nan 8.240 nan 0.000 0.490 398 G N 0.963 109.464 108.800 -0.498 0.000 2.423 398 G HA2 0.396 4.332 3.960 -0.040 0.000 0.684 398 G HA3 0.396 4.332 3.960 -0.040 0.000 0.684 398 G C -0.121 174.752 174.900 -0.046 0.000 1.309 398 G CA -0.413 44.673 45.100 -0.023 0.000 0.950 398 G HN 0.760 nan 8.290 nan 0.000 0.587 399 A N 0.582 123.380 122.820 -0.037 0.000 2.475 399 A HA 0.619 4.915 4.320 -0.040 0.000 0.239 399 A C -0.936 176.473 177.584 -0.293 0.000 1.087 399 A CA 0.124 52.047 52.037 -0.189 0.000 0.779 399 A CB -0.037 18.821 19.000 -0.236 0.000 1.036 399 A HN 0.842 nan 8.150 nan 0.000 0.506 400 P HA 0.338 nan 4.420 nan 0.000 0.237 400 P C -0.574 176.444 177.300 -0.470 0.000 1.723 400 P CA 0.881 63.737 63.100 -0.406 0.000 0.882 400 P CB -0.478 30.985 31.700 -0.394 0.000 1.810 401 A N 0.609 123.212 122.820 -0.362 0.000 2.594 401 A HA 0.725 5.021 4.320 -0.040 0.000 0.295 401 A C -0.732 176.811 177.584 -0.069 0.000 1.071 401 A CA -0.784 51.143 52.037 -0.184 0.000 0.685 401 A CB 1.253 20.159 19.000 -0.158 0.000 1.285 401 A HN 0.135 nan 8.150 nan 0.000 0.405 402 R N 0.409 120.904 120.500 -0.009 0.000 1.234 402 R HA -0.108 4.208 4.340 -0.040 0.000 0.419 402 R C 0.325 176.632 176.300 0.012 0.000 1.334 402 R CA 0.596 56.703 56.100 0.012 0.000 1.106 402 R CB -1.253 29.058 30.300 0.019 0.000 3.296 402 R HN 0.786 nan 8.270 nan 0.000 0.499 403 S N 1.519 117.233 115.700 0.023 0.000 2.561 403 S HA -0.091 4.355 4.470 -0.040 0.000 0.225 403 S C 1.618 176.239 174.600 0.035 0.000 0.977 403 S CA 0.874 59.090 58.200 0.026 0.000 0.926 403 S CB 0.032 63.250 63.200 0.030 0.000 0.769 403 S HN 0.683 nan 8.310 nan 0.000 0.533 404 E N 1.614 121.838 120.200 0.040 0.000 2.409 404 E HA -0.124 4.201 4.350 -0.040 0.000 0.198 404 E C 1.338 177.977 176.600 0.064 0.000 1.024 404 E CA 0.641 57.072 56.400 0.053 0.000 0.861 404 E CB -0.024 29.707 29.700 0.053 0.000 0.788 404 E HN 0.364 nan 8.360 nan 0.000 0.521 405 R N 0.094 120.623 120.500 0.047 0.000 2.103 405 R HA 0.161 4.477 4.340 -0.040 0.000 0.212 405 R C 2.412 178.721 176.300 0.015 0.000 1.107 405 R CA 0.043 56.161 56.100 0.031 0.000 1.025 405 R CB -0.661 29.644 30.300 0.008 0.000 0.929 405 R HN 0.158 nan 8.270 nan 0.000 0.456 406 L N 1.576 122.805 121.223 0.010 0.000 2.131 406 L HA 0.001 4.316 4.340 -0.040 0.000 0.210 406 L C 2.466 179.358 176.870 0.037 0.000 1.092 406 L CA 1.655 56.505 54.840 0.017 0.000 0.759 406 L CB -1.552 40.514 42.059 0.011 0.000 0.903 406 L HN 0.134 nan 8.230 nan 0.000 0.435 407 A N -0.034 122.809 122.820 0.038 0.000 1.892 407 A HA -0.267 4.029 4.320 -0.040 0.000 0.218 407 A C 2.380 179.991 177.584 0.044 0.000 1.188 407 A CA 2.001 54.064 52.037 0.044 0.000 0.631 407 A CB -0.354 18.675 19.000 0.049 0.000 0.822 407 A HN 0.265 nan 8.150 nan 0.000 0.447 408 K N -0.210 120.216 120.400 0.044 0.000 2.057 408 K HA 0.092 4.387 4.320 -0.040 0.000 0.206 408 K C 1.795 178.419 176.600 0.040 0.000 1.050 408 K CA 1.127 57.435 56.287 0.034 0.000 0.935 408 K CB -0.471 32.047 32.500 0.031 0.000 0.715 408 K HN 0.500 nan 8.250 nan 0.000 0.439 409 L N 0.863 122.137 121.223 0.085 0.000 2.093 409 L HA -0.176 4.140 4.340 -0.040 0.000 0.208 409 L C 1.773 178.758 176.870 0.191 0.000 1.085 409 L CA 0.926 55.886 54.840 0.199 0.000 0.755 409 L CB -0.497 41.660 42.059 0.164 0.000 0.904 409 L HN 0.214 nan 8.230 nan 0.000 0.435 410 N N 0.029 118.791 118.700 0.103 0.000 2.120 410 N HA -0.239 4.477 4.740 -0.040 0.000 0.188 410 N C 1.882 177.419 175.510 0.045 0.000 1.024 410 N CA 1.227 54.325 53.050 0.080 0.000 0.852 410 N CB -0.293 38.226 38.487 0.053 0.000 1.003 410 N HN 0.290 nan 8.380 nan 0.000 0.424 411 Q N 0.816 120.626 119.800 0.016 0.000 2.170 411 Q HA 0.029 4.345 4.340 -0.040 0.000 0.203 411 Q C 1.914 177.857 176.000 -0.095 0.000 0.976 411 Q CA 1.097 56.889 55.803 -0.020 0.000 0.858 411 Q CB -0.288 28.442 28.738 -0.012 0.000 0.907 411 Q HN 0.395 nan 8.270 nan 0.000 0.433 412 L N -0.576 120.548 121.223 -0.166 0.000 2.109 412 L HA -0.129 4.187 4.340 -0.040 0.000 0.207 412 L C 2.265 178.924 176.870 -0.352 0.000 1.086 412 L CA 0.677 55.251 54.840 -0.445 0.000 0.760 412 L CB -0.423 41.069 42.059 -0.945 0.000 0.910 412 L HN 0.297 nan 8.230 nan 0.000 0.437 413 L N -0.407 120.798 121.223 -0.031 0.000 1.997 413 L HA -0.309 4.007 4.340 -0.040 0.000 0.216 413 L C 2.869 179.736 176.870 -0.005 0.000 1.074 413 L CA 1.664 56.560 54.840 0.094 0.000 0.763 413 L CB -0.532 41.607 42.059 0.134 0.000 0.890 413 L HN 0.260 nan 8.230 nan 0.000 0.434 414 R N -0.350 120.135 120.500 -0.025 0.000 2.092 414 R HA -0.101 4.215 4.340 -0.040 0.000 0.231 414 R C 2.256 178.520 176.300 -0.060 0.000 1.119 414 R CA 1.184 57.271 56.100 -0.022 0.000 0.970 414 R CB -0.294 30.005 30.300 -0.003 0.000 0.864 414 R HN 0.350 nan 8.270 nan 0.000 0.440 415 I N 0.699 121.188 120.570 -0.134 0.000 2.202 415 I HA -0.270 3.876 4.170 -0.040 0.000 0.242 415 I C 2.631 178.587 176.117 -0.270 0.000 1.091 415 I CA 1.348 62.493 61.300 -0.258 0.000 1.368 415 I CB -0.259 37.467 38.000 -0.456 0.000 1.058 415 I HN 0.258 nan 8.210 nan 0.000 0.410 416 E N 1.228 121.299 120.200 -0.215 0.000 2.085 416 E HA -0.282 4.044 4.350 -0.040 0.000 0.194 416 E C 2.004 178.564 176.600 -0.067 0.000 0.994 416 E CA 1.547 57.870 56.400 -0.129 0.000 0.801 416 E CB -0.005 29.670 29.700 -0.042 0.000 0.743 416 E HN 0.464 nan 8.360 nan 0.000 0.453 417 E N 0.322 120.496 120.200 -0.043 0.000 2.038 417 E HA -0.245 4.081 4.350 -0.040 0.000 0.195 417 E C 2.125 178.717 176.600 -0.014 0.000 1.000 417 E CA 1.343 57.734 56.400 -0.015 0.000 0.803 417 E CB -0.096 29.603 29.700 -0.002 0.000 0.750 417 E HN 0.343 nan 8.360 nan 0.000 0.448 418 E N 0.514 120.700 120.200 -0.022 0.000 2.085 418 E HA -0.205 4.120 4.350 -0.040 0.000 0.194 418 E C 2.109 178.709 176.600 0.000 0.000 0.994 418 E CA 0.857 57.260 56.400 0.005 0.000 0.801 418 E CB 0.023 29.748 29.700 0.041 0.000 0.743 418 E HN 0.213 nan 8.360 nan 0.000 0.453 419 L N -0.375 120.811 121.223 -0.060 0.000 2.217 419 L HA 0.007 4.322 4.340 -0.040 0.000 0.211 419 L C 1.795 178.673 176.870 0.014 0.000 1.107 419 L CA 0.486 55.295 54.840 -0.052 0.000 0.783 419 L CB -0.778 41.171 42.059 -0.183 0.000 0.919 419 L HN 0.425 nan 8.230 nan 0.000 0.442 420 G N 0.733 109.536 108.800 0.006 0.000 2.660 420 G HA2 -0.438 3.498 3.960 -0.040 0.000 0.321 420 G HA3 -0.438 3.498 3.960 -0.040 0.000 0.321 420 G C 0.528 175.452 174.900 0.040 0.000 1.246 420 G CA 0.720 45.835 45.100 0.024 0.000 1.000 420 G HN 0.299 nan 8.290 nan 0.000 0.550 421 D N 1.209 121.636 120.400 0.046 0.000 2.363 421 D HA 0.018 4.634 4.640 -0.040 0.000 0.226 421 D C 1.676 178.016 176.300 0.067 0.000 1.020 421 D CA 0.470 54.501 54.000 0.051 0.000 0.892 421 D CB -0.260 40.565 40.800 0.042 0.000 0.900 421 D HN 0.426 nan 8.370 nan 0.000 0.531 422 N N -0.107 118.647 118.700 0.089 0.000 2.327 422 N HA 0.223 4.938 4.740 -0.040 0.000 0.231 422 N C -0.817 174.802 175.510 0.180 0.000 1.130 422 N CA -0.179 52.952 53.050 0.135 0.000 0.845 422 N CB 0.395 38.994 38.487 0.187 0.000 1.073 422 N HN -0.058 nan 8.380 nan 0.000 0.496 423 A N 0.383 123.276 122.820 0.121 0.000 2.486 423 A HA 0.530 4.826 4.320 -0.040 0.000 0.300 423 A C -0.675 176.973 177.584 0.106 0.000 1.048 423 A CA -0.616 51.495 52.037 0.123 0.000 0.696 423 A CB 1.450 20.493 19.000 0.070 0.000 1.278 423 A HN 0.034 nan 8.150 nan 0.000 0.405 424 V N -0.587 119.393 119.914 0.110 0.000 2.628 424 V HA 0.817 4.913 4.120 -0.040 0.000 0.306 424 V C -0.448 175.751 176.094 0.175 0.000 1.045 424 V CA -0.857 61.518 62.300 0.125 0.000 0.905 424 V CB 1.348 33.223 31.823 0.086 0.000 0.997 424 V HN 0.973 nan 8.190 nan 0.000 0.436 425 F N 4.256 124.245 119.950 0.066 0.000 2.472 425 F HA 0.656 5.158 4.527 -0.042 0.000 0.364 425 F C 1.325 177.183 175.800 0.096 0.000 1.090 425 F CA 0.104 58.157 58.000 0.088 0.000 1.188 425 F CB 1.394 40.447 39.000 0.088 0.000 1.105 425 F HN 0.848 nan 8.300 nan 0.000 0.536 426 A N 5.239 127.764 122.820 -0.491 0.000 1.933 426 A HA 0.176 4.471 4.320 -0.040 0.000 0.218 426 A C 2.093 179.498 177.584 -0.299 0.000 1.175 426 A CA 1.438 53.297 52.037 -0.296 0.000 0.628 426 A CB -1.557 17.334 19.000 -0.182 0.000 0.814 426 A HN 1.544 nan 8.150 nan 0.000 0.444 427 G N -0.595 107.759 108.800 -0.743 0.000 2.685 427 G HA2 -0.443 3.493 3.960 -0.040 0.000 0.329 427 G HA3 -0.443 3.493 3.960 -0.040 0.000 0.329 427 G C 0.628 175.581 174.900 0.087 0.000 1.271 427 G CA 1.035 46.017 45.100 -0.196 0.000 1.003 427 G HN 0.481 nan 8.290 nan 0.000 0.549 428 E N 1.452 121.742 120.200 0.150 0.000 2.409 428 E HA 0.055 4.381 4.350 -0.040 0.000 0.198 428 E C 1.882 178.582 176.600 0.167 0.000 1.024 428 E CA 0.761 57.291 56.400 0.217 0.000 0.861 428 E CB -0.050 29.733 29.700 0.138 0.000 0.788 428 E HN 0.453 nan 8.360 nan 0.000 0.521 429 N N 0.253 119.010 118.700 0.094 0.000 2.276 429 N HA 0.014 4.730 4.740 -0.040 0.000 0.212 429 N C 0.740 176.228 175.510 -0.037 0.000 1.127 429 N CA -0.044 53.007 53.050 0.002 0.000 0.834 429 N CB 0.152 38.648 38.487 0.016 0.000 1.014 429 N HN 0.285 nan 8.380 nan 0.000 0.491 430 F N 0.832 120.803 119.950 0.034 0.000 2.154 430 F HA -0.202 4.300 4.527 -0.041 0.000 0.301 430 F C 2.378 178.229 175.800 0.086 0.000 1.087 430 F CA 1.213 59.247 58.000 0.056 0.000 1.274 430 F CB -0.817 38.271 39.000 0.146 0.000 1.009 430 F HN 0.075 nan 8.300 nan 0.000 0.485 431 H N -0.366 118.138 119.070 -0.943 0.000 2.319 431 H HA -0.129 4.403 4.556 -0.040 0.000 0.299 431 H C 1.002 176.104 175.328 -0.378 0.000 1.092 431 H CA 2.306 57.937 56.048 -0.694 0.000 1.302 431 H CB -0.445 28.761 29.762 -0.927 0.000 1.373 431 H HN 0.345 nan 8.280 nan 0.000 0.497 432 H N -0.575 118.376 119.070 -0.199 0.000 2.524 432 H HA 0.246 4.777 4.556 -0.041 0.000 0.297 432 H C 1.783 177.034 175.328 -0.128 0.000 1.115 432 H CA 0.445 56.395 56.048 -0.164 0.000 1.027 432 H CB 0.023 29.732 29.762 -0.089 0.000 1.591 432 H HN 0.579 nan 8.280 nan 0.000 0.543 433 G N 1.211 110.005 108.800 -0.009 0.000 2.469 433 G HA2 -0.303 3.633 3.960 -0.040 0.000 0.220 433 G HA3 -0.303 3.633 3.960 -0.040 0.000 0.220 433 G C 1.521 176.361 174.900 -0.101 0.000 1.136 433 G CA 1.037 46.123 45.100 -0.023 0.000 0.759 433 G HN 0.501 nan 8.290 nan 0.000 0.562 434 D N 0.619 120.877 120.400 -0.237 0.000 2.218 434 D HA -0.097 4.519 4.640 -0.040 0.000 0.204 434 D C 1.551 177.682 176.300 -0.282 0.000 0.976 434 D CA 0.750 54.490 54.000 -0.433 0.000 0.853 434 D CB -0.228 39.879 40.800 -1.156 0.000 0.939 434 D HN 0.149 nan 8.370 nan 0.000 0.481 435 K N 0.322 120.608 120.400 -0.189 0.000 2.487 435 K HA 0.231 4.527 4.320 -0.040 0.000 0.192 435 K C 1.121 177.665 176.600 -0.094 0.000 1.027 435 K CA -0.264 55.939 56.287 -0.140 0.000 1.054 435 K CB 0.106 32.526 32.500 -0.134 0.000 0.824 435 K HN 0.322 nan 8.250 nan 0.000 0.510 436 L N 0.000 121.174 121.223 -0.081 0.000 2.949 436 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 436 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 436 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502