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 2agp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 I N 4.825 125.466 120.570 0.119 0.000 2.354 2 I HA 0.558 4.728 4.170 -0.001 0.000 0.292 2 I C -0.646 175.589 176.117 0.196 0.000 0.989 2 I CA -1.020 60.404 61.300 0.207 0.000 1.188 2 I CB 1.870 39.989 38.000 0.197 0.000 1.342 2 I HN 0.387 nan 8.210 nan 0.000 0.457 3 V N 7.245 127.293 119.914 0.223 0.000 2.483 3 V HA 0.432 4.552 4.120 -0.001 0.000 0.295 3 V C -0.276 175.948 176.094 0.217 0.000 1.035 3 V CA -0.668 61.761 62.300 0.216 0.000 0.896 3 V CB 2.169 34.130 31.823 0.230 0.000 0.986 3 V HN 0.512 nan 8.190 nan 0.000 0.447 4 L N 5.134 126.483 121.223 0.210 0.000 2.343 4 L HA 0.610 4.949 4.340 -0.001 0.000 0.278 4 L C -1.328 175.660 176.870 0.197 0.000 0.996 4 L CA -0.459 54.477 54.840 0.159 0.000 0.831 4 L CB 1.219 43.327 42.059 0.081 0.000 1.232 4 L HN 0.644 nan 8.230 nan 0.000 0.413 5 F N 5.692 125.634 119.950 -0.014 0.000 2.420 5 F HA 0.637 5.164 4.527 -0.001 0.000 0.342 5 F C -0.913 174.780 175.800 -0.178 0.000 1.113 5 F CA -0.647 57.258 58.000 -0.158 0.000 1.059 5 F CB 1.586 40.495 39.000 -0.151 0.000 1.128 5 F HN 0.064 nan 8.300 nan 0.000 0.475 6 V N 5.719 125.108 119.914 -0.875 0.000 2.409 6 V HA 0.311 4.430 4.120 -0.001 0.000 0.291 6 V C -1.062 174.389 176.094 -1.071 0.000 1.020 6 V CA -0.731 61.147 62.300 -0.702 0.000 0.848 6 V CB 1.514 33.147 31.823 -0.316 0.000 0.990 6 V HN 0.684 nan 8.190 nan 0.000 0.430 7 D N 4.939 124.866 120.400 -0.789 0.000 2.440 7 D HA 0.305 4.945 4.640 -0.001 0.000 0.252 7 D C -0.436 175.729 176.300 -0.224 0.000 1.180 7 D CA -0.462 53.139 54.000 -0.665 0.000 0.894 7 D CB 0.836 41.322 40.800 -0.524 0.000 1.111 7 D HN 0.172 nan 8.370 nan 0.000 0.544 8 F N 1.778 121.507 119.950 -0.368 0.000 2.623 8 F HA 0.035 4.561 4.527 -0.001 0.000 0.386 8 F C 1.382 177.092 175.800 -0.151 0.000 1.068 8 F CA -0.346 57.483 58.000 -0.286 0.000 1.265 8 F CB -0.050 38.655 39.000 -0.491 0.000 1.026 8 F HN 0.182 nan 8.300 nan 0.000 0.568 9 D N 3.520 123.955 120.400 0.059 0.000 2.389 9 D HA -0.002 4.637 4.640 -0.001 0.000 0.247 9 D C 0.618 176.858 176.300 -0.101 0.000 1.128 9 D CA -0.032 54.000 54.000 0.053 0.000 0.884 9 D CB 0.261 41.079 40.800 0.030 0.000 1.194 9 D HN 0.646 nan 8.370 nan 0.000 0.441 10 Y N 0.574 121.011 120.300 0.229 0.000 2.909 10 Y HA -0.360 4.190 4.550 -0.000 0.000 0.221 10 Y C 0.810 176.786 175.900 0.126 0.000 1.093 10 Y CA -0.337 57.838 58.100 0.124 0.000 1.007 10 Y CB -2.337 36.194 38.460 0.118 0.000 1.142 10 Y HN 0.294 nan 8.280 nan 0.000 0.545 11 F N 1.244 121.112 119.950 -0.136 0.000 2.054 11 F HA -0.397 4.130 4.527 -0.000 0.000 0.294 11 F C 2.250 178.010 175.800 -0.066 0.000 1.126 11 F CA 2.401 60.341 58.000 -0.100 0.000 1.226 11 F CB -0.953 38.067 39.000 0.033 0.000 0.947 11 F HN 0.366 nan 8.300 nan 0.000 0.509 12 Y N 0.112 120.142 120.300 -0.450 0.000 2.114 12 Y HA -0.208 4.341 4.550 -0.001 0.000 0.282 12 Y C 2.672 178.223 175.900 -0.581 0.000 1.165 12 Y CA 0.970 58.511 58.100 -0.932 0.000 1.148 12 Y CB -1.861 36.155 38.460 -0.739 0.000 0.972 12 Y HN 0.199 nan 8.280 nan 0.000 0.504 13 A N -0.405 122.398 122.820 -0.027 0.000 1.898 13 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 13 A C 2.308 179.963 177.584 0.118 0.000 1.181 13 A CA 1.641 53.735 52.037 0.095 0.000 0.620 13 A CB -0.789 18.352 19.000 0.236 0.000 0.819 13 A HN 0.516 nan 8.150 nan 0.000 0.442 14 Q N -0.354 119.463 119.800 0.028 0.000 2.079 14 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 14 Q C 1.942 177.859 176.000 -0.139 0.000 0.974 14 Q CA 1.685 57.418 55.803 -0.117 0.000 0.840 14 Q CB -0.141 28.245 28.738 -0.587 0.000 0.898 14 Q HN 0.436 nan 8.270 nan 0.000 0.430 15 V N 1.332 121.073 119.914 -0.289 0.000 2.490 15 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 15 V C 2.114 178.161 176.094 -0.079 0.000 1.061 15 V CA 1.573 63.727 62.300 -0.244 0.000 1.064 15 V CB -0.412 31.157 31.823 -0.424 0.000 0.670 15 V HN 0.336 nan 8.190 nan 0.000 0.461 16 E N 0.102 120.273 120.200 -0.049 0.000 2.072 16 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 16 E C 2.216 178.834 176.600 0.031 0.000 0.985 16 E CA 1.082 57.503 56.400 0.035 0.000 0.801 16 E CB -0.094 29.640 29.700 0.057 0.000 0.750 16 E HN 0.698 nan 8.360 nan 0.000 0.452 17 E N 0.398 120.620 120.200 0.037 0.000 2.077 17 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 17 E C 2.158 178.775 176.600 0.028 0.000 0.989 17 E CA 1.028 57.458 56.400 0.050 0.000 0.800 17 E CB 0.020 29.777 29.700 0.096 0.000 0.746 17 E HN -0.009 nan 8.360 nan 0.000 0.452 18 V N 0.870 120.788 119.914 0.007 0.000 2.568 18 V HA -0.219 3.901 4.120 -0.001 0.000 0.253 18 V C 1.724 177.820 176.094 0.005 0.000 1.072 18 V CA 1.227 63.526 62.300 -0.002 0.000 1.084 18 V CB -0.218 31.591 31.823 -0.024 0.000 0.676 18 V HN 0.218 nan 8.190 nan 0.000 0.469 19 L N -0.222 121.008 121.223 0.011 0.000 2.607 19 L HA 0.306 4.646 4.340 -0.001 0.000 0.228 19 L C 0.805 177.686 176.870 0.018 0.000 1.123 19 L CA 0.756 55.605 54.840 0.014 0.000 0.890 19 L CB -0.132 41.939 42.059 0.019 0.000 1.103 19 L HN 0.340 nan 8.230 nan 0.000 0.468 20 N N -1.124 117.589 118.700 0.022 0.000 2.785 20 N HA 0.169 4.909 4.740 -0.001 0.000 0.224 20 N C -2.243 173.282 175.510 0.025 0.000 1.448 20 N CA -1.078 51.986 53.050 0.023 0.000 0.748 20 N CB 0.991 39.495 38.487 0.028 0.000 1.385 20 N HN -0.214 nan 8.380 nan 0.000 0.538 21 P HA -0.198 nan 4.420 nan 0.000 0.218 21 P C 1.439 178.753 177.300 0.025 0.000 1.150 21 P CA 1.461 64.575 63.100 0.024 0.000 0.841 21 P CB 0.225 31.936 31.700 0.018 0.000 0.784 22 S N -1.205 114.508 115.700 0.022 0.000 2.465 22 S HA -0.157 4.312 4.470 -0.001 0.000 0.241 22 S C 1.761 176.374 174.600 0.022 0.000 1.000 22 S CA 1.028 59.240 58.200 0.020 0.000 0.964 22 S CB -1.480 61.731 63.200 0.019 0.000 0.763 22 S HN 0.122 nan 8.310 nan 0.000 0.512 23 L N 0.297 121.535 121.223 0.026 0.000 2.240 23 L HA 0.131 4.470 4.340 -0.001 0.000 0.211 23 L C 1.300 178.186 176.870 0.027 0.000 1.106 23 L CA 0.498 55.353 54.840 0.025 0.000 0.793 23 L CB -0.374 41.704 42.059 0.031 0.000 0.927 23 L HN 0.187 nan 8.230 nan 0.000 0.446 24 K N 0.421 120.842 120.400 0.035 0.000 2.550 24 K HA 0.038 4.358 4.320 -0.001 0.000 0.280 24 K C 1.125 177.741 176.600 0.026 0.000 0.987 24 K CA 0.831 57.141 56.287 0.039 0.000 1.048 24 K CB 0.256 32.781 32.500 0.041 0.000 0.879 24 K HN 0.305 nan 8.250 nan 0.000 0.491 25 G N 2.880 111.693 108.800 0.022 0.000 2.454 25 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.225 25 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.225 25 G C -0.272 174.636 174.900 0.014 0.000 1.138 25 G CA -0.016 45.094 45.100 0.017 0.000 0.667 25 G HN 0.553 nan 8.290 nan 0.000 0.512 26 K N 2.700 123.106 120.400 0.010 0.000 2.154 26 K HA 0.481 4.800 4.320 -0.001 0.000 0.264 26 K C -2.458 174.134 176.600 -0.014 0.000 1.008 26 K CA -1.356 54.933 56.287 0.004 0.000 0.937 26 K CB 1.254 33.754 32.500 -0.000 0.000 1.002 26 K HN 0.205 nan 8.250 nan 0.000 0.469 27 P HA 0.041 nan 4.420 nan 0.000 0.276 27 P C -0.698 176.535 177.300 -0.111 0.000 1.253 27 P CA -0.180 62.891 63.100 -0.048 0.000 0.766 27 P CB 0.758 32.452 31.700 -0.009 0.000 0.845 28 V N 5.070 124.914 119.914 -0.116 0.000 2.435 28 V HA 0.328 4.448 4.120 -0.001 0.000 0.290 28 V C 0.339 176.333 176.094 -0.167 0.000 1.030 28 V CA -0.640 61.583 62.300 -0.129 0.000 0.881 28 V CB 2.118 33.915 31.823 -0.044 0.000 0.983 28 V HN 0.284 nan 8.190 nan 0.000 0.445 29 V N 5.208 124.974 119.914 -0.247 0.000 2.409 29 V HA 0.347 4.467 4.120 -0.001 0.000 0.290 29 V C -0.224 175.825 176.094 -0.075 0.000 1.017 29 V CA -0.644 61.532 62.300 -0.206 0.000 0.841 29 V CB 1.816 33.410 31.823 -0.381 0.000 1.003 29 V HN 0.611 nan 8.190 nan 0.000 0.426 30 V N 4.121 124.032 119.914 -0.005 0.000 2.432 30 V HA 0.287 4.406 4.120 -0.001 0.000 0.271 30 V C 0.335 176.440 176.094 0.018 0.000 1.046 30 V CA -0.131 62.201 62.300 0.053 0.000 0.945 30 V CB 0.802 32.693 31.823 0.113 0.000 0.992 30 V HN 0.977 nan 8.190 nan 0.000 0.471 31 C N 4.394 123.657 119.300 -0.061 0.000 2.401 31 C HA 0.712 5.172 4.460 -0.001 0.000 0.356 31 C C 0.339 175.156 174.990 -0.289 0.000 1.192 31 C CA -0.690 58.160 59.018 -0.280 0.000 2.028 31 C CB 1.684 28.997 27.740 -0.711 0.000 2.344 31 C HN 0.612 nan 8.230 nan 0.000 0.525 32 V N 2.300 122.027 119.914 -0.312 0.000 2.276 32 V HA 0.269 4.389 4.120 -0.001 0.000 0.268 32 V C -0.692 175.286 176.094 -0.193 0.000 1.032 32 V CA -0.139 62.071 62.300 -0.150 0.000 0.810 32 V CB -0.541 31.259 31.823 -0.037 0.000 1.060 32 V HN 0.653 nan 8.190 nan 0.000 0.446 33 F N 2.437 122.394 119.950 0.010 0.000 2.538 33 F HA 0.189 4.715 4.527 -0.001 0.000 0.371 33 F C 1.799 177.570 175.800 -0.047 0.000 1.087 33 F CA 0.473 58.455 58.000 -0.031 0.000 1.250 33 F CB 1.345 40.331 39.000 -0.024 0.000 1.110 33 F HN 0.544 nan 8.300 nan 0.000 0.570 34 S N 1.111 116.859 115.700 0.080 0.000 2.456 34 S HA 0.275 4.745 4.470 -0.001 0.000 0.224 34 S C 1.735 176.332 174.600 -0.005 0.000 1.035 34 S CA 0.334 58.535 58.200 0.001 0.000 0.940 34 S CB -0.007 63.147 63.200 -0.078 0.000 0.799 34 S HN 1.242 nan 8.310 nan 0.000 0.508 35 G N 1.942 110.726 108.800 -0.026 0.000 2.195 35 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.246 35 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.246 35 G C 1.005 175.879 174.900 -0.043 0.000 0.984 35 G CA 0.276 45.360 45.100 -0.025 0.000 0.633 35 G HN 0.488 nan 8.290 nan 0.000 0.525 36 R N -0.528 119.904 120.500 -0.113 0.000 2.152 36 R HA 0.255 4.595 4.340 -0.001 0.000 0.232 36 R C 1.077 177.445 176.300 0.114 0.000 1.117 36 R CA 1.719 57.801 56.100 -0.029 0.000 0.981 36 R CB -0.250 30.021 30.300 -0.048 0.000 0.870 36 R HN 1.034 nan 8.270 nan 0.000 0.451 37 F N -2.883 117.085 119.950 0.030 0.000 2.944 37 F HA 0.244 4.770 4.527 -0.000 0.000 0.324 37 F C -1.265 174.547 175.800 0.019 0.000 1.151 37 F CA -2.001 56.010 58.000 0.018 0.000 0.883 37 F CB 0.634 39.642 39.000 0.014 0.000 1.341 37 F HN -0.349 nan 8.300 nan 0.000 0.456 38 E N 1.684 122.110 120.200 0.377 0.000 2.694 38 E HA 0.123 4.472 4.350 -0.001 0.000 0.250 38 E C -0.132 176.607 176.600 0.230 0.000 0.963 38 E CA 1.563 58.091 56.400 0.214 0.000 0.949 38 E CB -0.426 29.373 29.700 0.166 0.000 0.911 38 E HN 0.635 nan 8.360 nan 0.000 0.500 39 D N 2.081 122.535 120.400 0.090 0.000 2.911 39 D HA -0.198 4.441 4.640 -0.001 0.000 0.227 39 D C -0.665 175.676 176.300 0.067 0.000 1.164 39 D CA 1.288 55.388 54.000 0.168 0.000 0.782 39 D CB -1.764 39.117 40.800 0.135 0.000 1.094 39 D HN 0.467 nan 8.370 nan 0.000 0.425 40 S N -0.836 114.729 115.700 -0.225 0.000 2.592 40 S HA 0.643 5.113 4.470 -0.001 0.000 0.271 40 S C 0.848 175.344 174.600 -0.172 0.000 1.326 40 S CA 0.463 58.325 58.200 -0.564 0.000 1.024 40 S CB 2.482 64.969 63.200 -1.189 0.000 0.921 40 S HN 1.061 nan 8.310 nan 0.000 0.527 41 G N 0.272 108.976 108.800 -0.159 0.000 2.353 41 G HA2 0.518 4.477 3.960 -0.001 0.000 0.615 41 G HA3 0.518 4.477 3.960 -0.001 0.000 0.615 41 G C -0.677 174.168 174.900 -0.091 0.000 1.280 41 G CA -0.368 44.668 45.100 -0.107 0.000 1.000 41 G HN 1.651 nan 8.290 nan 0.000 0.516 42 A N -1.369 121.395 122.820 -0.094 0.000 2.387 42 A HA 0.920 5.240 4.320 -0.001 0.000 0.298 42 A C -0.215 177.318 177.584 -0.084 0.000 1.165 42 A CA -0.271 51.728 52.037 -0.063 0.000 0.814 42 A CB 1.772 20.753 19.000 -0.032 0.000 1.357 42 A HN 1.861 nan 8.150 nan 0.000 0.443 43 V N 1.291 121.180 119.914 -0.042 0.000 2.432 43 V HA 0.413 4.532 4.120 -0.001 0.000 0.275 43 V C 1.355 177.442 176.094 -0.011 0.000 1.043 43 V CA 0.549 62.831 62.300 -0.030 0.000 0.925 43 V CB 0.835 32.659 31.823 0.001 0.000 0.985 43 V HN 1.152 nan 8.190 nan 0.000 0.466 44 A N 4.188 127.017 122.820 0.015 0.000 1.898 44 A HA 0.207 4.527 4.320 -0.001 0.000 0.214 44 A C 1.087 178.682 177.584 0.017 0.000 1.183 44 A CA 1.602 53.679 52.037 0.066 0.000 0.622 44 A CB 0.125 19.248 19.000 0.205 0.000 0.824 44 A HN 0.851 nan 8.150 nan 0.000 0.444 45 T N -3.430 111.131 114.554 0.012 0.000 2.843 45 T HA 0.521 4.870 4.350 -0.001 0.000 0.337 45 T C -1.874 172.806 174.700 -0.033 0.000 1.754 45 T CA 0.137 62.217 62.100 -0.034 0.000 1.052 45 T CB 0.828 69.656 68.868 -0.067 0.000 1.588 45 T HN 1.336 nan 8.240 nan 0.000 0.493 46 A N 2.768 125.543 122.820 -0.076 0.000 2.449 46 A HA 0.781 5.100 4.320 -0.001 0.000 0.302 46 A C -0.153 177.327 177.584 -0.174 0.000 1.048 46 A CA -0.829 51.145 52.037 -0.106 0.000 0.708 46 A CB 1.263 20.191 19.000 -0.120 0.000 1.274 46 A HN 1.107 nan 8.150 nan 0.000 0.410 47 N N 0.375 118.957 118.700 -0.196 0.000 2.288 47 N HA 0.086 4.825 4.740 -0.001 0.000 0.237 47 N C 0.354 175.581 175.510 -0.472 0.000 1.311 47 N CA 0.226 52.978 53.050 -0.496 0.000 0.909 47 N CB -0.153 38.020 38.487 -0.524 0.000 1.167 47 N HN 0.563 nan 8.380 nan 0.000 0.476 48 Y N -1.146 118.810 120.300 -0.573 0.000 2.224 48 Y HA -0.109 4.441 4.550 -0.001 0.000 0.289 48 Y C 2.124 177.903 175.900 -0.202 0.000 1.146 48 Y CA 1.435 59.354 58.100 -0.301 0.000 1.182 48 Y CB -0.377 37.927 38.460 -0.260 0.000 0.983 48 Y HN 0.583 nan 8.280 nan 0.000 0.524 49 E N 0.032 120.196 120.200 -0.060 0.000 2.070 49 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 49 E C 2.390 179.007 176.600 0.029 0.000 1.004 49 E CA 1.585 57.979 56.400 -0.011 0.000 0.805 49 E CB -0.500 29.205 29.700 0.010 0.000 0.744 49 E HN 0.431 nan 8.360 nan 0.000 0.451 50 A N 0.541 123.352 122.820 -0.016 0.000 1.930 50 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 50 A C 2.013 179.601 177.584 0.006 0.000 1.175 50 A CA 1.411 53.465 52.037 0.029 0.000 0.627 50 A CB -0.334 18.628 19.000 -0.064 0.000 0.815 50 A HN 0.090 nan 8.150 nan 0.000 0.443 51 R N -0.041 120.389 120.500 -0.116 0.000 2.120 51 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 51 R C 1.989 178.213 176.300 -0.127 0.000 1.123 51 R CA 1.457 57.471 56.100 -0.144 0.000 0.975 51 R CB -0.312 29.820 30.300 -0.279 0.000 0.866 51 R HN 0.507 nan 8.270 nan 0.000 0.446 52 K N -0.108 120.175 120.400 -0.195 0.000 2.173 52 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 52 K C 0.842 177.146 176.600 -0.494 0.000 1.046 52 K CA 1.293 57.347 56.287 -0.390 0.000 0.929 52 K CB -0.075 32.052 32.500 -0.622 0.000 0.720 52 K HN 0.153 nan 8.250 nan 0.000 0.453 53 F N -0.386 119.551 119.950 -0.023 0.000 2.668 53 F HA 0.247 4.775 4.527 0.000 0.000 0.297 53 F C 1.220 177.014 175.800 -0.010 0.000 1.124 53 F CA 0.033 58.027 58.000 -0.011 0.000 1.353 53 F CB 0.797 39.793 39.000 -0.006 0.000 0.992 53 F HN 0.122 nan 8.300 nan 0.000 0.524 54 G N -0.016 108.834 108.800 0.084 0.000 2.176 54 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.253 54 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.253 54 G C -0.078 174.851 174.900 0.048 0.000 0.979 54 G CA 0.006 45.140 45.100 0.056 0.000 0.641 54 G HN 0.137 nan 8.290 nan 0.000 0.530 55 V N 2.330 122.276 119.914 0.054 0.000 2.353 55 V HA 0.577 4.697 4.120 -0.001 0.000 0.264 55 V C 0.559 176.642 176.094 -0.019 0.000 1.049 55 V CA 0.655 62.977 62.300 0.036 0.000 0.896 55 V CB 0.759 32.612 31.823 0.052 0.000 1.025 55 V HN 0.695 nan 8.190 nan 0.000 0.475 56 K N 3.672 124.059 120.400 -0.022 0.000 2.469 56 K HA 0.909 5.229 4.320 -0.001 0.000 0.268 56 K C -0.403 176.174 176.600 -0.037 0.000 1.027 56 K CA -0.973 55.282 56.287 -0.053 0.000 0.893 56 K CB 1.845 34.308 32.500 -0.061 0.000 1.460 56 K HN 0.451 nan 8.250 nan 0.000 0.449 57 A N 0.094 122.884 122.820 -0.050 0.000 2.567 57 A HA 0.404 4.724 4.320 -0.001 0.000 0.240 57 A C 1.210 178.780 177.584 -0.024 0.000 1.053 57 A CA 1.244 53.259 52.037 -0.036 0.000 0.755 57 A CB -1.255 17.717 19.000 -0.048 0.000 0.978 57 A HN 1.328 nan 8.150 nan 0.000 0.507 58 G N 1.451 110.242 108.800 -0.015 0.000 2.397 58 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.211 58 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.211 58 G C 0.513 175.411 174.900 -0.004 0.000 1.077 58 G CA 0.066 45.160 45.100 -0.010 0.000 0.649 58 G HN 1.997 nan 8.290 nan 0.000 0.511 59 I N 1.120 121.691 120.570 0.001 0.000 2.648 59 I HA 0.537 4.707 4.170 -0.001 0.000 0.284 59 I C -2.106 174.019 176.117 0.014 0.000 1.153 59 I CA -1.712 59.595 61.300 0.012 0.000 1.426 59 I CB 0.471 38.484 38.000 0.022 0.000 1.381 59 I HN -0.028 nan 8.210 nan 0.000 0.571 60 P HA 0.090 nan 4.420 nan 0.000 0.265 60 P C 0.782 178.096 177.300 0.023 0.000 1.187 60 P CA 0.140 63.251 63.100 0.018 0.000 0.766 60 P CB 0.614 32.338 31.700 0.040 0.000 0.820 61 I N 1.947 122.517 120.570 0.000 0.000 2.264 61 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 61 I C 2.066 178.185 176.117 0.003 0.000 1.111 61 I CA 1.286 62.585 61.300 -0.001 0.000 1.382 61 I CB -0.508 37.467 38.000 -0.041 0.000 1.060 61 I HN 0.195 nan 8.210 nan 0.000 0.418 62 V N 0.814 120.751 119.914 0.038 0.000 2.219 62 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 62 V C 2.588 178.701 176.094 0.031 0.000 1.053 62 V CA 2.005 64.334 62.300 0.048 0.000 1.009 62 V CB -0.704 31.180 31.823 0.102 0.000 0.636 62 V HN 0.401 nan 8.190 nan 0.000 0.445 63 E N 0.406 120.633 120.200 0.044 0.000 2.070 63 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 63 E C 2.369 179.002 176.600 0.055 0.000 1.004 63 E CA 1.696 58.122 56.400 0.043 0.000 0.805 63 E CB -0.892 28.833 29.700 0.043 0.000 0.744 63 E HN 0.577 nan 8.360 nan 0.000 0.451 64 A N 1.684 124.549 122.820 0.075 0.000 1.958 64 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 64 A C 2.095 179.776 177.584 0.163 0.000 1.178 64 A CA 1.997 54.116 52.037 0.137 0.000 0.642 64 A CB -0.447 18.677 19.000 0.208 0.000 0.816 64 A HN 0.160 nan 8.150 nan 0.000 0.453 65 K N -0.498 119.935 120.400 0.055 0.000 2.155 65 K HA -0.086 4.233 4.320 -0.001 0.000 0.203 65 K C 1.965 178.580 176.600 0.025 0.000 1.052 65 K CA 1.359 57.639 56.287 -0.012 0.000 0.948 65 K CB -0.135 32.258 32.500 -0.179 0.000 0.728 65 K HN 0.479 nan 8.250 nan 0.000 0.448 66 K N 0.621 121.035 120.400 0.024 0.000 2.148 66 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 66 K C 2.022 178.635 176.600 0.022 0.000 1.050 66 K CA 1.061 57.359 56.287 0.018 0.000 0.942 66 K CB -0.038 32.473 32.500 0.019 0.000 0.724 66 K HN 0.119 nan 8.250 nan 0.000 0.446 67 I N 0.405 120.999 120.570 0.041 0.000 2.235 67 I HA -0.146 4.023 4.170 -0.001 0.000 0.241 67 I C 1.027 177.143 176.117 -0.001 0.000 1.085 67 I CA 0.956 62.275 61.300 0.031 0.000 1.378 67 I CB 0.156 38.196 38.000 0.067 0.000 1.076 67 I HN 0.001 nan 8.210 nan 0.000 0.415 68 L N 2.460 123.717 121.223 0.057 0.000 2.679 68 L HA 0.252 4.592 4.340 -0.001 0.000 0.238 68 L C -1.527 175.431 176.870 0.148 0.000 1.330 68 L CA -1.095 53.770 54.840 0.041 0.000 0.935 68 L CB 0.585 42.666 42.059 0.036 0.000 1.243 68 L HN -0.026 nan 8.230 nan 0.000 0.484 69 P HA -0.175 nan 4.420 nan 0.000 0.220 69 P C 0.379 177.756 177.300 0.128 0.000 1.144 69 P CA 1.320 64.470 63.100 0.084 0.000 0.800 69 P CB 0.293 32.008 31.700 0.025 0.000 0.772 70 N N -0.589 118.173 118.700 0.103 0.000 2.273 70 N HA 0.228 4.967 4.740 -0.001 0.000 0.231 70 N C 0.535 176.102 175.510 0.095 0.000 1.134 70 N CA -0.102 53.002 53.050 0.091 0.000 0.856 70 N CB 0.504 39.009 38.487 0.030 0.000 1.068 70 N HN 0.142 nan 8.380 nan 0.000 0.510 71 A N 0.241 123.148 122.820 0.145 0.000 2.287 71 A HA 0.446 4.766 4.320 -0.001 0.000 0.273 71 A C 0.361 177.893 177.584 -0.087 0.000 1.091 71 A CA -0.351 51.654 52.037 -0.054 0.000 0.817 71 A CB 0.714 19.553 19.000 -0.269 0.000 1.069 71 A HN 0.009 nan 8.150 nan 0.000 0.492 72 V N 1.814 121.629 119.914 -0.165 0.000 2.405 72 V HA 0.147 4.267 4.120 -0.001 0.000 0.264 72 V C -0.974 174.993 176.094 -0.211 0.000 1.048 72 V CA 0.281 62.537 62.300 -0.074 0.000 0.966 72 V CB -0.784 31.021 31.823 -0.031 0.000 1.015 72 V HN 0.631 nan 8.190 nan 0.000 0.477 73 Y N 5.745 126.094 120.300 0.081 0.000 2.335 73 Y HA 0.638 5.188 4.550 -0.001 0.000 0.339 73 Y C 0.167 176.155 175.900 0.147 0.000 0.987 73 Y CA -0.443 57.722 58.100 0.110 0.000 1.140 73 Y CB 1.198 39.751 38.460 0.155 0.000 1.173 73 Y HN 0.435 nan 8.280 nan 0.000 0.486 74 L N 6.251 127.602 121.223 0.213 0.000 2.354 74 L HA 0.581 4.921 4.340 -0.001 0.000 0.269 74 L C -2.507 174.500 176.870 0.228 0.000 1.005 74 L CA -2.411 52.555 54.840 0.209 0.000 0.819 74 L CB 2.590 44.730 42.059 0.135 0.000 1.311 74 L HN 0.375 nan 8.230 nan 0.000 0.423 75 P HA 0.096 nan 4.420 nan 0.000 0.280 75 P C -0.607 176.781 177.300 0.147 0.000 1.244 75 P CA -0.512 62.746 63.100 0.262 0.000 0.784 75 P CB 1.196 33.077 31.700 0.302 0.000 0.913 76 M N 4.037 123.705 119.600 0.113 0.000 2.251 76 M HA -0.012 4.468 4.480 -0.001 0.000 0.343 76 M C 0.474 176.720 176.300 -0.090 0.000 1.245 76 M CA 0.872 56.241 55.300 0.114 0.000 1.061 76 M CB 0.048 32.718 32.600 0.116 0.000 1.723 76 M HN 0.293 nan 8.290 nan 0.000 0.449 77 R N 3.681 123.891 120.500 -0.483 0.000 2.748 77 R HA 0.105 4.444 4.340 -0.001 0.000 0.283 77 R C 0.468 175.896 176.300 -1.453 0.000 1.507 77 R CA -0.409 55.194 56.100 -0.828 0.000 1.666 77 R CB 0.568 30.469 30.300 -0.664 0.000 1.237 77 R HN 0.640 nan 8.270 nan 0.000 0.633 78 K N 1.822 121.764 120.400 -0.764 0.000 2.034 78 K HA -0.249 4.071 4.320 -0.001 0.000 0.214 78 K C 1.056 177.472 176.600 -0.307 0.000 1.051 78 K CA 2.208 58.232 56.287 -0.438 0.000 0.931 78 K CB 0.288 32.721 32.500 -0.110 0.000 0.715 78 K HN 0.288 nan 8.250 nan 0.000 0.446 79 E N -0.137 119.924 120.200 -0.232 0.000 2.065 79 E HA -0.201 4.148 4.350 -0.001 0.000 0.201 79 E C 2.029 178.552 176.600 -0.128 0.000 1.016 79 E CA 1.776 58.111 56.400 -0.110 0.000 0.818 79 E CB -0.750 28.911 29.700 -0.066 0.000 0.749 79 E HN 0.148 nan 8.360 nan 0.000 0.453 80 V N 0.525 120.281 119.914 -0.263 0.000 2.295 80 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 80 V C 2.066 178.133 176.094 -0.045 0.000 1.049 80 V CA 1.962 64.155 62.300 -0.178 0.000 1.024 80 V CB -0.837 30.839 31.823 -0.245 0.000 0.648 80 V HN 0.224 nan 8.190 nan 0.000 0.447 81 Y N 0.494 120.722 120.300 -0.119 0.000 2.256 81 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 81 Y C 2.601 178.597 175.900 0.161 0.000 1.155 81 Y CA 1.279 59.318 58.100 -0.102 0.000 1.203 81 Y CB -1.212 37.076 38.460 -0.287 0.000 0.980 81 Y HN 0.287 nan 8.280 nan 0.000 0.530 82 Q N 0.727 120.669 119.800 0.236 0.000 2.050 82 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 82 Q C 2.042 178.159 176.000 0.195 0.000 0.980 82 Q CA 1.969 57.908 55.803 0.228 0.000 0.840 82 Q CB -0.322 28.492 28.738 0.126 0.000 0.898 82 Q HN 0.581 nan 8.270 nan 0.000 0.424 83 Q N -0.801 119.075 119.800 0.127 0.000 2.084 83 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 83 Q C 2.130 178.209 176.000 0.132 0.000 0.978 83 Q CA 1.685 57.549 55.803 0.102 0.000 0.844 83 Q CB -0.074 28.698 28.738 0.057 0.000 0.898 83 Q HN 0.280 nan 8.270 nan 0.000 0.426 84 V N 0.650 120.667 119.914 0.171 0.000 2.295 84 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 84 V C 2.421 178.662 176.094 0.246 0.000 1.049 84 V CA 1.912 64.321 62.300 0.183 0.000 1.024 84 V CB -0.778 31.161 31.823 0.193 0.000 0.648 84 V HN 0.367 nan 8.190 nan 0.000 0.447 85 S N 0.040 115.988 115.700 0.413 0.000 2.359 85 S HA -0.253 4.217 4.470 -0.001 0.000 0.223 85 S C 2.253 176.985 174.600 0.220 0.000 1.039 85 S CA 2.266 60.693 58.200 0.378 0.000 1.042 85 S CB -0.429 63.028 63.200 0.428 0.000 0.915 85 S HN 0.651 nan 8.310 nan 0.000 0.439 86 S N 1.761 117.565 115.700 0.173 0.000 2.368 86 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 86 S C 1.997 176.652 174.600 0.090 0.000 1.044 86 S CA 1.469 59.738 58.200 0.114 0.000 1.062 86 S CB -0.524 62.729 63.200 0.088 0.000 0.931 86 S HN 0.539 nan 8.310 nan 0.000 0.440 87 R N 0.649 121.197 120.500 0.080 0.000 2.080 87 R HA -0.050 4.290 4.340 -0.001 0.000 0.236 87 R C 2.342 178.665 176.300 0.038 0.000 1.137 87 R CA 1.632 57.763 56.100 0.050 0.000 0.943 87 R CB -0.746 29.577 30.300 0.039 0.000 0.846 87 R HN 0.410 nan 8.270 nan 0.000 0.431 88 I N 0.669 121.250 120.570 0.018 0.000 2.264 88 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 88 I C 2.434 178.587 176.117 0.060 0.000 1.111 88 I CA 1.083 62.358 61.300 -0.041 0.000 1.382 88 I CB -0.264 37.558 38.000 -0.296 0.000 1.060 88 I HN 0.198 nan 8.210 nan 0.000 0.418 89 M N 0.246 119.918 119.600 0.121 0.000 2.086 89 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 89 M C 1.972 178.326 176.300 0.089 0.000 1.067 89 M CA 1.640 57.014 55.300 0.124 0.000 1.116 89 M CB -1.558 31.108 32.600 0.110 0.000 1.348 89 M HN 0.277 nan 8.290 nan 0.000 0.407 90 N N 0.641 119.382 118.700 0.068 0.000 2.348 90 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 90 N C 1.821 177.362 175.510 0.051 0.000 1.019 90 N CA 0.985 54.065 53.050 0.051 0.000 0.880 90 N CB -0.205 38.304 38.487 0.037 0.000 0.965 90 N HN 0.420 nan 8.380 nan 0.000 0.437 91 L N 0.417 121.679 121.223 0.064 0.000 2.072 91 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 91 L C 2.238 179.207 176.870 0.165 0.000 1.079 91 L CA 0.651 55.542 54.840 0.085 0.000 0.752 91 L CB -0.378 41.730 42.059 0.082 0.000 0.906 91 L HN 0.107 nan 8.230 nan 0.000 0.436 92 L N -0.371 120.957 121.223 0.176 0.000 2.131 92 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 92 L C 2.520 179.514 176.870 0.207 0.000 1.092 92 L CA 1.048 56.035 54.840 0.245 0.000 0.759 92 L CB -0.496 41.648 42.059 0.141 0.000 0.903 92 L HN 0.237 nan 8.230 nan 0.000 0.435 93 R N 0.276 120.843 120.500 0.113 0.000 2.397 93 R HA -0.127 4.212 4.340 -0.001 0.000 0.213 93 R C 1.188 177.503 176.300 0.026 0.000 1.102 93 R CA 0.641 56.783 56.100 0.070 0.000 1.040 93 R CB -0.174 30.154 30.300 0.046 0.000 0.844 93 R HN 0.515 nan 8.270 nan 0.000 0.478 94 E N -0.819 119.369 120.200 -0.020 0.000 2.474 94 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 94 E C 0.194 176.582 176.600 -0.353 0.000 1.039 94 E CA 0.353 56.635 56.400 -0.197 0.000 0.881 94 E CB 0.453 29.970 29.700 -0.304 0.000 0.970 94 E HN 0.456 nan 8.360 nan 0.000 0.486 95 Y N -0.104 120.207 120.300 0.019 0.000 2.453 95 Y HA 0.265 4.815 4.550 -0.001 0.000 0.247 95 Y C 0.629 176.546 175.900 0.030 0.000 1.124 95 Y CA -0.177 57.936 58.100 0.021 0.000 1.243 95 Y CB 1.450 39.921 38.460 0.019 0.000 1.213 95 Y HN -0.175 nan 8.280 nan 0.000 0.523 96 S N -1.009 114.776 115.700 0.141 0.000 2.586 96 S HA 0.266 4.736 4.470 -0.001 0.000 0.277 96 S C -0.377 174.268 174.600 0.074 0.000 1.131 96 S CA -0.555 57.708 58.200 0.105 0.000 0.848 96 S CB 0.833 64.107 63.200 0.123 0.000 1.091 96 S HN 0.108 nan 8.310 nan 0.000 0.453 97 E N 1.631 121.865 120.200 0.058 0.000 2.250 97 E HA 0.199 4.549 4.350 -0.001 0.000 0.192 97 E C -0.247 176.385 176.600 0.053 0.000 0.986 97 E CA 0.691 57.118 56.400 0.045 0.000 0.849 97 E CB 0.133 29.853 29.700 0.033 0.000 0.797 97 E HN 0.449 nan 8.360 nan 0.000 0.482 98 K N 1.228 121.665 120.400 0.062 0.000 2.266 98 K HA 0.404 4.723 4.320 -0.001 0.000 0.274 98 K C -0.704 175.950 176.600 0.090 0.000 1.090 98 K CA -0.098 56.229 56.287 0.067 0.000 0.925 98 K CB 1.055 33.592 32.500 0.061 0.000 1.225 98 K HN 0.034 nan 8.250 nan 0.000 0.458 99 I N 1.478 122.102 120.570 0.090 0.000 2.533 99 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 99 I C -1.287 174.899 176.117 0.116 0.000 1.056 99 I CA -0.622 60.745 61.300 0.111 0.000 1.057 99 I CB 1.908 39.967 38.000 0.098 0.000 1.240 99 I HN 0.581 nan 8.210 nan 0.000 0.423 100 E N 8.085 128.386 120.200 0.168 0.000 2.145 100 E HA 0.393 4.742 4.350 -0.001 0.000 0.262 100 E C -1.111 175.605 176.600 0.193 0.000 0.883 100 E CA -0.648 55.859 56.400 0.179 0.000 0.748 100 E CB 1.184 31.011 29.700 0.212 0.000 1.140 100 E HN 0.559 nan 8.360 nan 0.000 0.417 101 I N 5.100 125.739 120.570 0.115 0.000 2.278 101 I HA 0.102 4.272 4.170 -0.001 0.000 0.296 101 I C 1.237 177.403 176.117 0.081 0.000 1.121 101 I CA -0.180 61.159 61.300 0.066 0.000 1.267 101 I CB 0.827 38.850 38.000 0.038 0.000 1.447 101 I HN 0.667 nan 8.210 nan 0.000 0.509 102 A N 5.147 128.038 122.820 0.118 0.000 1.858 102 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 102 A C 1.243 178.857 177.584 0.050 0.000 1.190 102 A CA 1.739 53.861 52.037 0.141 0.000 0.617 102 A CB -0.121 19.038 19.000 0.265 0.000 0.827 102 A HN 0.692 nan 8.150 nan 0.000 0.443 103 S N -3.024 112.661 115.700 -0.025 0.000 2.794 103 S HA 0.507 4.977 4.470 -0.001 0.000 0.299 103 S C 0.641 175.182 174.600 -0.099 0.000 1.179 103 S CA 0.057 58.232 58.200 -0.042 0.000 0.838 103 S CB 0.462 63.631 63.200 -0.050 0.000 1.206 103 S HN 0.442 nan 8.310 nan 0.000 0.523 104 I N 1.060 121.608 120.570 -0.037 0.000 2.657 104 I HA -0.111 4.059 4.170 -0.001 0.000 0.261 104 I C 0.451 176.414 176.117 -0.258 0.000 1.212 104 I CA 1.936 63.239 61.300 0.005 0.000 1.453 104 I CB -0.174 37.963 38.000 0.229 0.000 1.092 104 I HN 0.800 nan 8.210 nan 0.000 0.452 105 D N -0.277 119.814 120.400 -0.516 0.000 2.760 105 D HA 0.162 4.801 4.640 -0.001 0.000 0.314 105 D C -0.478 175.057 176.300 -1.275 0.000 1.464 105 D CA -0.234 53.033 54.000 -1.223 0.000 0.797 105 D CB 0.060 40.404 40.800 -0.761 0.000 1.149 105 D HN 0.355 nan 8.370 nan 0.000 0.455 106 E N -0.013 119.672 120.200 -0.857 0.000 2.321 106 E HA 0.683 5.032 4.350 -0.001 0.000 0.281 106 E C -1.535 174.810 176.600 -0.425 0.000 0.910 106 E CA -1.039 54.970 56.400 -0.651 0.000 0.770 106 E CB 2.410 31.976 29.700 -0.224 0.000 1.225 106 E HN 0.231 nan 8.360 nan 0.000 0.417 107 A N 2.358 124.894 122.820 -0.472 0.000 2.520 107 A HA 0.674 4.994 4.320 -0.001 0.000 0.298 107 A C -1.980 175.497 177.584 -0.178 0.000 1.051 107 A CA -0.600 51.318 52.037 -0.199 0.000 0.690 107 A CB 0.877 19.802 19.000 -0.125 0.000 1.281 107 A HN 0.528 nan 8.150 nan 0.000 0.402 108 Y N 0.866 121.264 120.300 0.164 0.000 2.352 108 Y HA 0.631 5.181 4.550 -0.001 0.000 0.339 108 Y C -0.388 175.584 175.900 0.121 0.000 0.992 108 Y CA -0.608 57.614 58.100 0.204 0.000 1.100 108 Y CB 1.857 40.420 38.460 0.171 0.000 1.192 108 Y HN 0.496 nan 8.280 nan 0.000 0.458 109 L N 3.557 124.933 121.223 0.255 0.000 2.333 109 L HA 0.301 4.641 4.340 -0.001 0.000 0.280 109 L C -0.448 176.525 176.870 0.172 0.000 1.004 109 L CA -0.630 54.315 54.840 0.176 0.000 0.820 109 L CB 1.418 43.553 42.059 0.126 0.000 1.247 109 L HN 0.542 nan 8.230 nan 0.000 0.416 110 D N 4.129 124.613 120.400 0.140 0.000 2.453 110 D HA 0.136 4.775 4.640 -0.001 0.000 0.223 110 D C 0.832 177.195 176.300 0.105 0.000 1.183 110 D CA -0.160 53.910 54.000 0.116 0.000 0.933 110 D CB 0.502 41.353 40.800 0.086 0.000 1.038 110 D HN 0.521 nan 8.370 nan 0.000 0.513 111 I N 0.142 120.781 120.570 0.115 0.000 3.826 111 I HA 0.205 4.375 4.170 -0.001 0.000 0.319 111 I C -0.239 175.929 176.117 0.087 0.000 1.394 111 I CA -0.537 60.826 61.300 0.104 0.000 1.197 111 I CB -0.166 37.901 38.000 0.112 0.000 1.096 111 I HN -0.082 nan 8.210 nan 0.000 0.409 112 S N 2.315 118.060 115.700 0.075 0.000 2.474 112 S HA 0.221 4.690 4.470 -0.001 0.000 0.276 112 S C 0.113 174.740 174.600 0.045 0.000 1.227 112 S CA -0.171 58.060 58.200 0.052 0.000 1.050 112 S CB 0.638 63.865 63.200 0.045 0.000 0.939 112 S HN 0.579 nan 8.310 nan 0.000 0.490 113 D N 0.822 121.244 120.400 0.037 0.000 2.703 113 D HA -0.080 4.559 4.640 -0.001 0.000 0.185 113 D C 0.562 176.887 176.300 0.041 0.000 0.893 113 D CA 0.579 54.599 54.000 0.033 0.000 0.978 113 D CB -0.464 40.355 40.800 0.033 0.000 1.029 113 D HN 0.421 nan 8.370 nan 0.000 0.468 114 K N -0.510 119.921 120.400 0.051 0.000 2.548 114 K HA 0.294 4.613 4.320 -0.001 0.000 0.209 114 K C 0.897 177.533 176.600 0.061 0.000 1.420 114 K CA 0.994 57.319 56.287 0.062 0.000 0.985 114 K CB 1.820 34.372 32.500 0.086 0.000 1.249 114 K HN 0.276 nan 8.250 nan 0.000 0.557 115 V N -2.217 117.731 119.914 0.057 0.000 3.103 115 V HA 0.584 4.703 4.120 -0.001 0.000 0.311 115 V C 0.254 176.364 176.094 0.026 0.000 1.322 115 V CA -0.978 61.352 62.300 0.051 0.000 1.063 115 V CB 2.653 34.520 31.823 0.073 0.000 1.090 115 V HN -0.111 nan 8.190 nan 0.000 0.462 116 R N 0.005 120.511 120.500 0.010 0.000 2.573 116 R HA 0.324 4.664 4.340 -0.001 0.000 0.224 116 R C -0.643 175.609 176.300 -0.079 0.000 0.904 116 R CA 0.837 56.921 56.100 -0.026 0.000 0.995 116 R CB 0.591 30.881 30.300 -0.018 0.000 1.430 116 R HN 1.037 nan 8.270 nan 0.000 0.631 117 D N -2.428 117.933 120.400 -0.065 0.000 2.614 117 D HA 0.149 4.789 4.640 -0.001 0.000 0.264 117 D C 0.317 176.592 176.300 -0.042 0.000 1.092 117 D CA -0.725 53.189 54.000 -0.143 0.000 1.071 117 D CB 0.011 40.765 40.800 -0.076 0.000 1.443 117 D HN -0.278 nan 8.370 nan 0.000 0.528 118 Y N -0.631 119.698 120.300 0.050 0.000 2.571 118 Y HA 0.109 4.659 4.550 -0.001 0.000 0.294 118 Y C 2.345 178.307 175.900 0.102 0.000 1.141 118 Y CA 0.436 58.581 58.100 0.076 0.000 1.308 118 Y CB -0.351 38.147 38.460 0.064 0.000 1.002 118 Y HN 0.418 nan 8.280 nan 0.000 0.551 119 R N 0.614 121.229 120.500 0.193 0.000 2.057 119 R HA -0.121 4.219 4.340 -0.001 0.000 0.229 119 R C 1.854 178.256 176.300 0.170 0.000 1.136 119 R CA 1.507 57.691 56.100 0.139 0.000 0.952 119 R CB -0.103 30.235 30.300 0.063 0.000 0.848 119 R HN 0.306 nan 8.270 nan 0.000 0.430 120 E N -0.076 120.199 120.200 0.125 0.000 2.153 120 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 120 E C 1.835 178.516 176.600 0.134 0.000 0.988 120 E CA 1.026 57.492 56.400 0.111 0.000 0.811 120 E CB 0.003 29.747 29.700 0.073 0.000 0.746 120 E HN 0.457 nan 8.360 nan 0.000 0.466 121 A N 0.840 123.764 122.820 0.173 0.000 1.841 121 A HA -0.216 4.103 4.320 -0.001 0.000 0.214 121 A C 2.005 179.681 177.584 0.155 0.000 1.195 121 A CA 1.370 53.513 52.037 0.177 0.000 0.611 121 A CB -1.054 18.111 19.000 0.275 0.000 0.835 121 A HN 0.429 nan 8.150 nan 0.000 0.443 122 Y N 1.606 121.959 120.300 0.087 0.000 2.228 122 Y HA -0.307 4.243 4.550 -0.001 0.000 0.285 122 Y C 2.184 178.097 175.900 0.022 0.000 1.178 122 Y CA 2.233 60.360 58.100 0.045 0.000 1.202 122 Y CB -0.135 38.354 38.460 0.048 0.000 0.974 122 Y HN 0.362 nan 8.280 nan 0.000 0.527 123 N N 0.165 118.985 118.700 0.200 0.000 2.135 123 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 123 N C 1.823 177.330 175.510 -0.004 0.000 1.027 123 N CA 1.309 54.427 53.050 0.114 0.000 0.849 123 N CB -0.758 37.808 38.487 0.132 0.000 1.002 123 N HN 0.393 nan 8.380 nan 0.000 0.425 124 L N 1.523 122.751 121.223 0.008 0.000 2.187 124 L HA -0.008 4.331 4.340 -0.001 0.000 0.213 124 L C 1.990 178.759 176.870 -0.168 0.000 1.100 124 L CA 1.529 56.347 54.840 -0.036 0.000 0.765 124 L CB -1.033 41.035 42.059 0.014 0.000 0.904 124 L HN 0.141 nan 8.230 nan 0.000 0.437 125 G N -0.595 108.095 108.800 -0.184 0.000 2.418 125 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 125 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 125 G C 1.572 176.303 174.900 -0.281 0.000 1.158 125 G CA 1.050 45.992 45.100 -0.262 0.000 0.771 125 G HN 0.448 nan 8.290 nan 0.000 0.545 126 L N -0.115 120.946 121.223 -0.270 0.000 2.072 126 L HA 0.033 4.373 4.340 -0.001 0.000 0.205 126 L C 2.713 179.502 176.870 -0.134 0.000 1.079 126 L CA 1.170 55.892 54.840 -0.196 0.000 0.752 126 L CB -0.361 41.613 42.059 -0.140 0.000 0.906 126 L HN 0.295 nan 8.230 nan 0.000 0.436 127 E N 0.787 120.920 120.200 -0.112 0.000 2.118 127 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 127 E C 2.262 178.785 176.600 -0.130 0.000 0.992 127 E CA 1.311 57.679 56.400 -0.054 0.000 0.804 127 E CB 0.016 29.731 29.700 0.026 0.000 0.741 127 E HN 0.474 nan 8.360 nan 0.000 0.458 128 I N 0.497 120.862 120.570 -0.342 0.000 2.233 128 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 128 I C 2.445 178.428 176.117 -0.222 0.000 1.093 128 I CA 1.032 62.054 61.300 -0.463 0.000 1.380 128 I CB -0.201 37.431 38.000 -0.613 0.000 1.067 128 I HN 0.022 nan 8.210 nan 0.000 0.413 129 K N 0.712 120.996 120.400 -0.193 0.000 2.063 129 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 129 K C 1.931 178.471 176.600 -0.099 0.000 1.048 129 K CA 1.503 57.706 56.287 -0.141 0.000 0.928 129 K CB -0.212 32.206 32.500 -0.138 0.000 0.713 129 K HN 0.316 nan 8.250 nan 0.000 0.442 130 N N 1.093 119.746 118.700 -0.078 0.000 2.062 130 N HA -0.167 4.573 4.740 -0.001 0.000 0.191 130 N C 1.674 177.170 175.510 -0.022 0.000 1.042 130 N CA 1.129 54.155 53.050 -0.041 0.000 0.845 130 N CB -0.330 38.145 38.487 -0.021 0.000 1.024 130 N HN 0.016 nan 8.380 nan 0.000 0.424 131 K N 1.554 121.957 120.400 0.006 0.000 2.107 131 K HA -0.076 4.243 4.320 -0.001 0.000 0.211 131 K C 1.901 178.506 176.600 0.007 0.000 1.049 131 K CA 1.177 57.492 56.287 0.045 0.000 0.927 131 K CB -0.541 32.052 32.500 0.155 0.000 0.714 131 K HN 0.246 nan 8.250 nan 0.000 0.452 132 I N -0.256 120.294 120.570 -0.032 0.000 2.233 132 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 132 I C 2.066 178.136 176.117 -0.078 0.000 1.093 132 I CA 0.568 61.823 61.300 -0.075 0.000 1.380 132 I CB -0.297 37.621 38.000 -0.137 0.000 1.067 132 I HN 0.140 nan 8.210 nan 0.000 0.413 133 L N 1.002 122.182 121.223 -0.070 0.000 2.191 133 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 133 L C 2.200 179.048 176.870 -0.037 0.000 1.103 133 L CA 1.792 56.597 54.840 -0.058 0.000 0.769 133 L CB -0.673 41.355 42.059 -0.051 0.000 0.908 133 L HN 0.235 nan 8.230 nan 0.000 0.438 134 E N -0.938 119.246 120.200 -0.027 0.000 2.011 134 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 134 E C 1.973 178.564 176.600 -0.015 0.000 0.980 134 E CA 0.733 57.125 56.400 -0.014 0.000 0.814 134 E CB -0.148 29.550 29.700 -0.003 0.000 0.775 134 E HN 0.253 nan 8.360 nan 0.000 0.454 135 K N 0.533 120.925 120.400 -0.013 0.000 2.152 135 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 135 K C 1.290 177.877 176.600 -0.021 0.000 1.048 135 K CA 1.073 57.352 56.287 -0.012 0.000 0.933 135 K CB 0.123 32.620 32.500 -0.006 0.000 0.721 135 K HN 0.156 nan 8.250 nan 0.000 0.447 136 E N -0.334 119.844 120.200 -0.037 0.000 2.676 136 E HA 0.052 4.402 4.350 -0.001 0.000 0.225 136 E C -0.498 176.073 176.600 -0.047 0.000 0.944 136 E CA -0.107 56.268 56.400 -0.042 0.000 1.156 136 E CB 0.818 30.480 29.700 -0.062 0.000 1.117 136 E HN -0.003 nan 8.360 nan 0.000 0.523 137 K N 0.984 121.357 120.400 -0.045 0.000 3.077 137 K HA -0.167 4.152 4.320 -0.001 0.000 0.264 137 K C -0.181 176.383 176.600 -0.059 0.000 1.008 137 K CA 0.637 56.899 56.287 -0.041 0.000 0.740 137 K CB -1.455 31.031 32.500 -0.024 0.000 1.273 137 K HN 0.206 nan 8.250 nan 0.000 0.477 138 I N 1.309 121.824 120.570 -0.091 0.000 2.436 138 I HA 0.117 4.287 4.170 -0.001 0.000 0.289 138 I C 1.119 177.154 176.117 -0.137 0.000 1.010 138 I CA -0.464 60.762 61.300 -0.124 0.000 1.098 138 I CB 1.871 39.770 38.000 -0.167 0.000 1.266 138 I HN 0.137 nan 8.210 nan 0.000 0.434 139 T N 4.428 118.909 114.554 -0.122 0.000 2.910 139 T HA 0.668 5.018 4.350 -0.001 0.000 0.293 139 T C -0.036 174.601 174.700 -0.106 0.000 1.015 139 T CA -0.481 61.559 62.100 -0.099 0.000 1.094 139 T CB 1.656 70.490 68.868 -0.058 0.000 0.968 139 T HN 0.519 nan 8.240 nan 0.000 0.521 140 V N -0.451 119.411 119.914 -0.087 0.000 3.182 140 V HA 0.891 5.010 4.120 -0.001 0.000 0.308 140 V C -0.632 175.419 176.094 -0.072 0.000 1.240 140 V CA -0.928 61.339 62.300 -0.054 0.000 1.063 140 V CB 1.841 33.641 31.823 -0.037 0.000 1.076 140 V HN 1.028 nan 8.190 nan 0.000 0.446 141 T N 1.390 115.894 114.554 -0.084 0.000 2.824 141 T HA 0.710 5.059 4.350 -0.001 0.000 0.282 141 T C -0.712 173.904 174.700 -0.139 0.000 0.993 141 T CA -0.344 61.703 62.100 -0.090 0.000 0.967 141 T CB 1.522 70.362 68.868 -0.047 0.000 0.960 141 T HN 0.785 nan 8.240 nan 0.000 0.441 142 V N 2.323 122.165 119.914 -0.120 0.000 2.483 142 V HA 0.811 4.931 4.120 -0.001 0.000 0.295 142 V C 0.603 176.679 176.094 -0.031 0.000 1.035 142 V CA -0.658 61.568 62.300 -0.123 0.000 0.896 142 V CB 1.850 33.579 31.823 -0.156 0.000 0.986 142 V HN 1.028 nan 8.190 nan 0.000 0.447 143 G N 4.388 113.222 108.800 0.057 0.000 2.470 143 G HA2 0.781 4.741 3.960 -0.001 0.000 0.320 143 G HA3 0.781 4.741 3.960 -0.001 0.000 0.320 143 G C -1.141 173.835 174.900 0.127 0.000 1.245 143 G CA -0.456 44.728 45.100 0.140 0.000 0.935 143 G HN 0.585 nan 8.290 nan 0.000 0.476 144 I N 1.258 121.865 120.570 0.062 0.000 2.533 144 I HA 0.641 4.811 4.170 -0.001 0.000 0.290 144 I C -0.088 175.981 176.117 -0.080 0.000 1.056 144 I CA -0.510 60.810 61.300 0.033 0.000 1.057 144 I CB 2.304 40.313 38.000 0.016 0.000 1.240 144 I HN 0.572 nan 8.210 nan 0.000 0.423 145 S N 2.846 118.552 115.700 0.010 0.000 2.671 145 S HA 0.226 4.695 4.470 -0.001 0.000 0.270 145 S C 0.269 175.001 174.600 0.219 0.000 1.166 145 S CA -0.673 57.519 58.200 -0.014 0.000 0.868 145 S CB 1.307 64.549 63.200 0.070 0.000 1.190 145 S HN 0.765 nan 8.310 nan 0.000 0.494 146 K N 0.429 120.977 120.400 0.246 0.000 2.217 146 K HA 0.001 4.321 4.320 -0.001 0.000 0.202 146 K C 0.347 177.074 176.600 0.212 0.000 1.051 146 K CA 1.378 57.810 56.287 0.243 0.000 0.952 146 K CB -0.526 32.085 32.500 0.186 0.000 0.736 146 K HN 0.487 nan 8.250 nan 0.000 0.453 147 N N -0.653 118.204 118.700 0.261 0.000 2.697 147 N HA 0.171 4.911 4.740 -0.001 0.000 0.272 147 N C -0.308 175.348 175.510 0.244 0.000 1.381 147 N CA -1.091 52.120 53.050 0.268 0.000 0.797 147 N CB 1.307 40.048 38.487 0.423 0.000 1.523 147 N HN -0.246 nan 8.380 nan 0.000 0.518 148 K N -0.456 120.056 120.400 0.186 0.000 2.057 148 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 148 K C 1.394 177.987 176.600 -0.012 0.000 1.049 148 K CA 1.415 57.708 56.287 0.011 0.000 0.931 148 K CB -0.394 31.876 32.500 -0.383 0.000 0.714 148 K HN 0.328 nan 8.250 nan 0.000 0.440 149 V N 0.767 120.655 119.914 -0.043 0.000 2.287 149 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 149 V C 1.928 177.813 176.094 -0.349 0.000 1.053 149 V CA 1.803 63.915 62.300 -0.312 0.000 1.027 149 V CB -0.471 30.959 31.823 -0.656 0.000 0.646 149 V HN 0.179 nan 8.190 nan 0.000 0.447 150 F N 0.132 120.061 119.950 -0.036 0.000 2.456 150 F HA 0.134 4.661 4.527 -0.001 0.000 0.298 150 F C 2.235 178.033 175.800 -0.004 0.000 1.104 150 F CA 0.743 58.728 58.000 -0.025 0.000 1.435 150 F CB -0.720 38.275 39.000 -0.009 0.000 1.078 150 F HN 0.064 nan 8.300 nan 0.000 0.546 151 A N 0.149 123.065 122.820 0.160 0.000 1.873 151 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 151 A C 2.264 179.901 177.584 0.089 0.000 1.186 151 A CA 1.779 53.912 52.037 0.160 0.000 0.616 151 A CB -0.665 18.482 19.000 0.244 0.000 0.823 151 A HN 0.309 nan 8.150 nan 0.000 0.442 152 K N -0.268 120.046 120.400 -0.144 0.000 2.097 152 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 152 K C 1.724 178.285 176.600 -0.065 0.000 1.049 152 K CA 1.606 57.667 56.287 -0.376 0.000 0.933 152 K CB -0.327 31.833 32.500 -0.566 0.000 0.717 152 K HN 0.499 nan 8.250 nan 0.000 0.442 153 I N 0.869 121.403 120.570 -0.061 0.000 2.493 153 I HA -0.234 3.936 4.170 -0.001 0.000 0.254 153 I C 2.381 178.534 176.117 0.060 0.000 1.160 153 I CA 0.861 62.153 61.300 -0.013 0.000 1.445 153 I CB -0.296 37.683 38.000 -0.035 0.000 1.086 153 I HN 0.277 nan 8.210 nan 0.000 0.433 154 A N 0.991 123.866 122.820 0.091 0.000 1.835 154 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 154 A C 2.605 180.246 177.584 0.096 0.000 1.199 154 A CA 1.847 53.938 52.037 0.090 0.000 0.615 154 A CB -1.089 17.963 19.000 0.086 0.000 0.838 154 A HN 0.384 nan 8.150 nan 0.000 0.444 155 A N -0.020 122.891 122.820 0.151 0.000 1.958 155 A HA -0.286 4.033 4.320 -0.001 0.000 0.221 155 A C 1.745 179.398 177.584 0.116 0.000 1.178 155 A CA 2.250 54.380 52.037 0.154 0.000 0.642 155 A CB -0.817 18.372 19.000 0.315 0.000 0.816 155 A HN 0.520 nan 8.150 nan 0.000 0.453 156 D N -0.445 120.022 120.400 0.112 0.000 2.117 156 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 156 D C 1.992 178.330 176.300 0.062 0.000 0.987 156 D CA 1.629 55.676 54.000 0.079 0.000 0.829 156 D CB -0.343 40.486 40.800 0.049 0.000 0.961 156 D HN 0.577 nan 8.370 nan 0.000 0.460 157 M N -0.060 119.573 119.600 0.055 0.000 2.349 157 M HA 0.037 4.517 4.480 -0.001 0.000 0.266 157 M C 2.108 178.431 176.300 0.038 0.000 1.076 157 M CA 0.801 56.127 55.300 0.044 0.000 1.126 157 M CB 0.148 32.773 32.600 0.041 0.000 1.392 157 M HN -0.048 nan 8.290 nan 0.000 0.440 158 A N 1.250 124.094 122.820 0.040 0.000 1.887 158 A HA -0.000 4.320 4.320 -0.001 0.000 0.212 158 A C 1.010 178.599 177.584 0.008 0.000 1.198 158 A CA 0.218 52.270 52.037 0.024 0.000 0.628 158 A CB -0.403 18.611 19.000 0.023 0.000 0.847 158 A HN 0.499 nan 8.150 nan 0.000 0.449 159 K N 1.203 121.616 120.400 0.021 0.000 2.591 159 K HA 0.130 4.450 4.320 -0.001 0.000 0.280 159 K C -2.494 174.087 176.600 -0.031 0.000 0.964 159 K CA -0.516 55.779 56.287 0.012 0.000 1.014 159 K CB -0.286 32.261 32.500 0.078 0.000 0.877 159 K HN 0.208 nan 8.250 nan 0.000 0.502 160 P HA 0.046 nan 4.420 nan 0.000 0.281 160 P C -0.678 176.546 177.300 -0.127 0.000 1.281 160 P CA -0.550 62.439 63.100 -0.185 0.000 0.811 160 P CB 0.453 31.827 31.700 -0.544 0.000 1.154 161 N N -1.294 117.359 118.700 -0.078 0.000 2.708 161 N HA -0.152 4.588 4.740 -0.001 0.000 0.251 161 N C 0.210 175.683 175.510 -0.061 0.000 1.017 161 N CA 1.206 54.218 53.050 -0.064 0.000 0.742 161 N CB -1.282 37.170 38.487 -0.058 0.000 0.943 161 N HN 0.713 nan 8.380 nan 0.000 0.539 162 G N -0.444 108.322 108.800 -0.057 0.000 2.938 162 G HA2 0.808 4.768 3.960 -0.001 0.000 0.258 162 G HA3 0.808 4.768 3.960 -0.001 0.000 0.258 162 G C -0.572 174.292 174.900 -0.060 0.000 1.356 162 G CA -0.317 44.757 45.100 -0.044 0.000 1.052 162 G HN 0.475 nan 8.290 nan 0.000 0.550 163 I N -0.747 119.799 120.570 -0.040 0.000 2.743 163 I HA 0.473 4.642 4.170 -0.001 0.000 0.284 163 I C -1.708 174.424 176.117 0.025 0.000 1.596 163 I CA -0.666 60.589 61.300 -0.075 0.000 1.066 163 I CB 1.806 39.669 38.000 -0.227 0.000 1.473 163 I HN 0.657 nan 8.210 nan 0.000 0.428 164 K N 6.276 126.699 120.400 0.039 0.000 2.527 164 K HA 0.785 5.105 4.320 -0.001 0.000 0.260 164 K C -2.214 174.423 176.600 0.060 0.000 0.937 164 K CA -0.580 55.760 56.287 0.089 0.000 0.826 164 K CB 2.526 35.062 32.500 0.060 0.000 1.359 164 K HN 0.343 nan 8.250 nan 0.000 0.434 165 V N 3.876 123.816 119.914 0.044 0.000 2.715 165 V HA 0.539 4.658 4.120 -0.001 0.000 0.310 165 V C -0.571 175.437 176.094 -0.143 0.000 1.054 165 V CA -0.898 61.344 62.300 -0.097 0.000 0.928 165 V CB 1.833 33.586 31.823 -0.117 0.000 1.007 165 V HN 0.656 nan 8.190 nan 0.000 0.437 166 I N 3.549 123.969 120.570 -0.250 0.000 2.495 166 I HA 0.284 4.453 4.170 -0.001 0.000 0.277 166 I C -0.380 175.578 176.117 -0.265 0.000 1.045 166 I CA -0.548 60.648 61.300 -0.173 0.000 1.135 166 I CB 1.351 39.312 38.000 -0.065 0.000 1.241 166 I HN 0.813 nan 8.210 nan 0.000 0.469 167 D N 3.173 123.476 120.400 -0.161 0.000 2.371 167 D HA 0.036 4.676 4.640 -0.001 0.000 0.242 167 D C 0.697 177.024 176.300 0.045 0.000 1.218 167 D CA -0.256 53.780 54.000 0.060 0.000 0.945 167 D CB 1.114 42.018 40.800 0.174 0.000 1.137 167 D HN 0.240 nan 8.370 nan 0.000 0.464 168 D N -0.636 119.844 120.400 0.134 0.000 2.190 168 D HA -0.203 4.437 4.640 -0.001 0.000 0.200 168 D C 1.487 177.763 176.300 -0.038 0.000 0.992 168 D CA 1.205 55.218 54.000 0.021 0.000 0.854 168 D CB -0.090 40.733 40.800 0.040 0.000 0.936 168 D HN 0.712 nan 8.370 nan 0.000 0.462 169 E N 0.347 120.538 120.200 -0.015 0.000 2.072 169 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 169 E C 1.870 178.435 176.600 -0.059 0.000 0.982 169 E CA 0.705 57.086 56.400 -0.031 0.000 0.803 169 E CB 0.085 29.777 29.700 -0.012 0.000 0.755 169 E HN 0.291 nan 8.360 nan 0.000 0.453 170 E N -0.077 120.084 120.200 -0.065 0.000 2.208 170 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 170 E C 2.052 178.561 176.600 -0.151 0.000 0.988 170 E CA 0.582 56.934 56.400 -0.080 0.000 0.828 170 E CB 0.295 29.958 29.700 -0.061 0.000 0.763 170 E HN 0.121 nan 8.360 nan 0.000 0.478 171 V N 1.553 121.310 119.914 -0.262 0.000 2.287 171 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 171 V C 2.202 178.085 176.094 -0.351 0.000 1.053 171 V CA 2.031 63.995 62.300 -0.560 0.000 1.027 171 V CB -0.366 31.042 31.823 -0.692 0.000 0.646 171 V HN 0.248 nan 8.190 nan 0.000 0.447 172 K N -0.351 119.930 120.400 -0.199 0.000 2.097 172 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 172 K C 2.368 178.929 176.600 -0.066 0.000 1.049 172 K CA 1.486 57.708 56.287 -0.108 0.000 0.933 172 K CB -0.255 32.203 32.500 -0.071 0.000 0.717 172 K HN 0.333 nan 8.250 nan 0.000 0.442 173 R N 1.361 121.823 120.500 -0.062 0.000 2.073 173 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 173 R C 2.209 178.503 176.300 -0.010 0.000 1.134 173 R CA 1.192 57.274 56.100 -0.030 0.000 0.952 173 R CB -0.227 30.058 30.300 -0.026 0.000 0.850 173 R HN 0.118 nan 8.270 nan 0.000 0.433 174 L N 0.510 121.729 121.223 -0.006 0.000 2.083 174 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 174 L C 2.395 179.317 176.870 0.087 0.000 1.083 174 L CA 1.016 55.894 54.840 0.063 0.000 0.752 174 L CB -0.368 41.783 42.059 0.154 0.000 0.899 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 I N -0.467 120.141 120.570 0.062 0.000 2.530 175 I HA -0.288 3.882 4.170 -0.001 0.000 0.257 175 I C 2.624 178.763 176.117 0.037 0.000 1.179 175 I CA 1.304 62.648 61.300 0.074 0.000 1.440 175 I CB -0.261 37.759 38.000 0.034 0.000 1.087 175 I HN 0.287 nan 8.210 nan 0.000 0.440 176 R N 0.086 120.599 120.500 0.021 0.000 2.121 176 R HA 0.040 4.380 4.340 -0.001 0.000 0.206 176 R C 1.942 178.250 176.300 0.013 0.000 1.094 176 R CA 0.601 56.708 56.100 0.012 0.000 1.055 176 R CB 0.169 30.471 30.300 0.003 0.000 0.964 176 R HN 0.351 nan 8.270 nan 0.000 0.473 177 E N 0.470 120.681 120.200 0.017 0.000 2.251 177 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 177 E C 0.051 176.663 176.600 0.020 0.000 0.964 177 E CA -0.224 56.186 56.400 0.015 0.000 0.868 177 E CB 0.210 29.917 29.700 0.012 0.000 0.828 177 E HN -0.040 nan 8.360 nan 0.000 0.481 178 L N 2.930 124.174 121.223 0.034 0.000 2.525 178 L HA -0.015 4.325 4.340 -0.001 0.000 0.278 178 L C -0.012 176.867 176.870 0.014 0.000 1.218 178 L CA 0.292 55.152 54.840 0.033 0.000 0.878 178 L CB 0.377 42.472 42.059 0.061 0.000 1.127 178 L HN -0.125 nan 8.230 nan 0.000 0.492 179 D N 4.320 124.723 120.400 0.005 0.000 2.382 179 D HA -0.088 4.552 4.640 -0.001 0.000 0.259 179 D C 1.383 177.675 176.300 -0.013 0.000 1.224 179 D CA 0.348 54.346 54.000 -0.003 0.000 0.894 179 D CB 0.477 41.275 40.800 -0.004 0.000 1.127 179 D HN 0.700 nan 8.370 nan 0.000 0.487 180 I N 3.624 124.184 120.570 -0.017 0.000 2.502 180 I HA -0.320 3.850 4.170 -0.001 0.000 0.258 180 I C 1.787 177.886 176.117 -0.031 0.000 1.172 180 I CA 1.279 62.562 61.300 -0.029 0.000 1.430 180 I CB 0.236 38.221 38.000 -0.025 0.000 1.086 180 I HN 0.489 nan 8.210 nan 0.000 0.440 181 A N -0.679 122.128 122.820 -0.022 0.000 2.067 181 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 181 A C 1.577 179.146 177.584 -0.025 0.000 1.156 181 A CA 1.146 53.170 52.037 -0.021 0.000 0.683 181 A CB -0.274 18.716 19.000 -0.016 0.000 0.808 181 A HN 0.399 nan 8.150 nan 0.000 0.455 182 D N 0.215 120.599 120.400 -0.027 0.000 2.413 182 D HA 0.187 4.827 4.640 -0.001 0.000 0.237 182 D C -0.475 175.791 176.300 -0.058 0.000 1.171 182 D CA 0.286 54.267 54.000 -0.031 0.000 0.839 182 D CB 0.323 41.113 40.800 -0.017 0.000 0.950 182 D HN 0.098 nan 8.370 nan 0.000 0.499 183 V N 2.782 122.654 119.914 -0.070 0.000 2.383 183 V HA 0.189 4.308 4.120 -0.001 0.000 0.275 183 V C -2.066 173.983 176.094 -0.075 0.000 1.036 183 V CA -1.839 60.393 62.300 -0.113 0.000 0.889 183 V CB 1.511 33.258 31.823 -0.128 0.000 0.985 183 V HN -0.053 nan 8.190 nan 0.000 0.459 184 P HA 0.155 nan 4.420 nan 0.000 0.258 184 P C 0.925 178.200 177.300 -0.042 0.000 1.172 184 P CA 1.262 64.314 63.100 -0.080 0.000 0.762 184 P CB 0.311 31.937 31.700 -0.124 0.000 0.764 185 G N 3.006 111.766 108.800 -0.066 0.000 2.192 185 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.193 185 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.193 185 G C -0.093 174.781 174.900 -0.043 0.000 0.999 185 G CA -0.538 44.500 45.100 -0.103 0.000 0.659 185 G HN 0.481 nan 8.290 nan 0.000 0.503 186 I N 2.832 123.394 120.570 -0.013 0.000 2.412 186 I HA 0.487 4.657 4.170 -0.001 0.000 0.279 186 I C 1.296 177.401 176.117 -0.020 0.000 1.063 186 I CA -0.394 60.901 61.300 -0.007 0.000 1.193 186 I CB 0.091 38.093 38.000 0.003 0.000 1.370 186 I HN 0.143 nan 8.210 nan 0.000 0.479 187 G N 4.731 113.516 108.800 -0.025 0.000 2.553 187 G HA2 0.149 4.108 3.960 -0.001 0.000 0.278 187 G HA3 0.149 4.108 3.960 -0.001 0.000 0.278 187 G C 0.784 175.673 174.900 -0.020 0.000 1.349 187 G CA -0.410 44.675 45.100 -0.025 0.000 1.037 187 G HN 0.615 nan 8.290 nan 0.000 0.508 188 N N -0.906 117.783 118.700 -0.019 0.000 2.025 188 N HA -0.146 4.594 4.740 -0.001 0.000 0.194 188 N C 2.282 177.782 175.510 -0.016 0.000 1.044 188 N CA 0.850 53.890 53.050 -0.016 0.000 0.851 188 N CB -0.074 38.404 38.487 -0.015 0.000 1.036 188 N HN 0.370 nan 8.380 nan 0.000 0.422 189 I N 1.066 121.625 120.570 -0.018 0.000 2.194 189 I HA -0.292 3.878 4.170 -0.001 0.000 0.246 189 I C 1.882 177.988 176.117 -0.018 0.000 1.093 189 I CA 1.325 62.614 61.300 -0.018 0.000 1.355 189 I CB -0.235 37.753 38.000 -0.020 0.000 1.046 189 I HN 0.266 nan 8.210 nan 0.000 0.413 190 T N 0.270 114.812 114.554 -0.019 0.000 2.896 190 T HA 0.020 4.369 4.350 -0.001 0.000 0.263 190 T C 1.972 176.662 174.700 -0.015 0.000 1.050 190 T CA 0.941 63.030 62.100 -0.017 0.000 1.140 190 T CB -0.188 68.671 68.868 -0.015 0.000 0.877 190 T HN 0.453 nan 8.240 nan 0.000 0.457 191 A N 1.812 124.623 122.820 -0.015 0.000 1.883 191 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 191 A C 2.216 179.791 177.584 -0.014 0.000 1.186 191 A CA 2.081 54.109 52.037 -0.014 0.000 0.624 191 A CB -0.659 18.333 19.000 -0.014 0.000 0.822 191 A HN 0.440 nan 8.150 nan 0.000 0.444 192 E N 0.294 120.486 120.200 -0.014 0.000 2.038 192 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 192 E C 1.907 178.498 176.600 -0.015 0.000 1.000 192 E CA 1.873 58.265 56.400 -0.014 0.000 0.803 192 E CB -0.278 29.414 29.700 -0.013 0.000 0.750 192 E HN 0.612 nan 8.360 nan 0.000 0.448 193 K N -0.325 120.065 120.400 -0.017 0.000 2.286 193 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 193 K C 1.930 178.517 176.600 -0.020 0.000 1.045 193 K CA 1.089 57.363 56.287 -0.020 0.000 0.935 193 K CB -0.037 32.448 32.500 -0.024 0.000 0.737 193 K HN 0.221 nan 8.250 nan 0.000 0.460 194 L N 0.219 121.432 121.223 -0.018 0.000 2.471 194 L HA 0.007 4.346 4.340 -0.001 0.000 0.186 194 L C 1.192 178.054 176.870 -0.014 0.000 1.191 194 L CA 0.136 54.966 54.840 -0.017 0.000 0.835 194 L CB -0.258 41.791 42.059 -0.016 0.000 1.092 194 L HN -0.090 nan 8.230 nan 0.000 0.495 195 K N 1.204 121.597 120.400 -0.013 0.000 3.007 195 K HA -0.192 4.128 4.320 -0.001 0.000 0.240 195 K C 0.813 177.406 176.600 -0.010 0.000 0.807 195 K CA 0.723 57.003 56.287 -0.011 0.000 0.993 195 K CB -0.198 32.296 32.500 -0.010 0.000 0.856 195 K HN 0.194 nan 8.250 nan 0.000 0.449 196 K N -0.341 120.052 120.400 -0.012 0.000 2.558 196 K HA 0.189 4.508 4.320 -0.001 0.000 0.215 196 K C 0.651 177.244 176.600 -0.013 0.000 1.298 196 K CA -0.041 56.239 56.287 -0.012 0.000 1.008 196 K CB 0.819 33.311 32.500 -0.014 0.000 1.073 196 K HN 0.030 nan 8.250 nan 0.000 0.606 197 L N -0.290 120.924 121.223 -0.014 0.000 2.857 197 L HA 0.296 4.636 4.340 -0.001 0.000 0.249 197 L C 0.682 177.546 176.870 -0.010 0.000 1.172 197 L CA 0.420 55.251 54.840 -0.014 0.000 0.980 197 L CB 1.180 43.227 42.059 -0.019 0.000 1.299 197 L HN 0.417 nan 8.230 nan 0.000 0.535 198 G N 0.880 109.675 108.800 -0.009 0.000 2.179 198 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 198 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 198 G C 0.294 175.191 174.900 -0.006 0.000 0.977 198 G CA -0.225 44.871 45.100 -0.006 0.000 0.641 198 G HN 0.286 nan 8.290 nan 0.000 0.533 199 I N 1.662 122.227 120.570 -0.008 0.000 2.269 199 I HA 0.226 4.396 4.170 -0.001 0.000 0.293 199 I C 0.796 176.908 176.117 -0.010 0.000 1.106 199 I CA -0.090 61.204 61.300 -0.009 0.000 1.248 199 I CB 0.159 38.152 38.000 -0.012 0.000 1.444 199 I HN 0.171 nan 8.210 nan 0.000 0.497 200 N N 4.982 123.677 118.700 -0.007 0.000 2.159 200 N HA 0.154 4.894 4.740 -0.001 0.000 0.217 200 N C -0.210 175.296 175.510 -0.007 0.000 1.223 200 N CA -0.159 52.886 53.050 -0.007 0.000 0.896 200 N CB 1.037 39.520 38.487 -0.005 0.000 1.064 200 N HN 0.412 nan 8.380 nan 0.000 0.518 201 K N 0.742 121.139 120.400 -0.006 0.000 2.477 201 K HA 0.328 4.648 4.320 -0.001 0.000 0.255 201 K C 0.858 177.454 176.600 -0.006 0.000 0.952 201 K CA -0.607 55.678 56.287 -0.003 0.000 0.826 201 K CB 2.236 34.737 32.500 0.002 0.000 1.331 201 K HN -0.146 nan 8.250 nan 0.000 0.437 202 L N 0.935 122.154 121.223 -0.006 0.000 1.989 202 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 202 L C 2.322 179.190 176.870 -0.004 0.000 1.071 202 L CA 1.424 56.255 54.840 -0.015 0.000 0.749 202 L CB -0.315 41.742 42.059 -0.004 0.000 0.890 202 L HN 0.491 nan 8.230 nan 0.000 0.431 203 V N 0.348 120.266 119.914 0.007 0.000 2.313 203 V HA -0.398 3.721 4.120 -0.001 0.000 0.253 203 V C 2.055 178.153 176.094 0.007 0.000 1.070 203 V CA 2.458 64.763 62.300 0.008 0.000 1.057 203 V CB -0.477 31.350 31.823 0.008 0.000 0.653 203 V HN 0.543 nan 8.190 nan 0.000 0.450 204 D N -0.043 120.359 120.400 0.004 0.000 2.228 204 D HA -0.172 4.468 4.640 -0.001 0.000 0.203 204 D C 2.211 178.516 176.300 0.008 0.000 0.988 204 D CA 2.007 56.010 54.000 0.004 0.000 0.864 204 D CB -0.433 40.367 40.800 0.000 0.000 0.928 204 D HN 0.773 nan 8.370 nan 0.000 0.469 205 T N -1.070 113.488 114.554 0.007 0.000 2.977 205 T HA -0.074 4.275 4.350 -0.001 0.000 0.271 205 T C 2.180 176.902 174.700 0.037 0.000 1.105 205 T CA 0.485 62.595 62.100 0.017 0.000 1.116 205 T CB -0.369 68.505 68.868 0.011 0.000 0.878 205 T HN 0.180 nan 8.240 nan 0.000 0.509 206 L N 1.601 122.842 121.223 0.030 0.000 2.341 206 L HA 0.106 4.445 4.340 -0.001 0.000 0.214 206 L C 2.923 179.814 176.870 0.034 0.000 1.115 206 L CA 1.032 55.894 54.840 0.036 0.000 0.820 206 L CB -0.453 41.620 42.059 0.023 0.000 0.944 206 L HN 0.440 nan 8.230 nan 0.000 0.452 207 S N -0.685 115.030 115.700 0.026 0.000 2.501 207 S HA 0.085 4.555 4.470 -0.001 0.000 0.220 207 S C 0.787 175.402 174.600 0.025 0.000 0.997 207 S CA -0.294 57.919 58.200 0.022 0.000 0.919 207 S CB -0.075 63.133 63.200 0.014 0.000 0.778 207 S HN 0.294 nan 8.310 nan 0.000 0.523 208 I N 1.809 122.397 120.570 0.029 0.000 2.577 208 I HA 0.304 4.474 4.170 -0.001 0.000 0.300 208 I C 0.187 176.333 176.117 0.048 0.000 0.990 208 I CA -0.800 60.516 61.300 0.026 0.000 1.283 208 I CB 1.462 39.469 38.000 0.011 0.000 1.411 208 I HN 0.217 nan 8.210 nan 0.000 0.515 209 E N 4.765 124.989 120.200 0.041 0.000 2.415 209 E HA -0.108 4.242 4.350 -0.001 0.000 0.263 209 E C 0.272 176.924 176.600 0.087 0.000 0.995 209 E CA -0.063 56.377 56.400 0.067 0.000 0.915 209 E CB 0.628 30.353 29.700 0.042 0.000 0.951 209 E HN 0.603 nan 8.360 nan 0.000 0.449 210 F N 5.519 125.470 119.950 0.001 0.000 2.065 210 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 210 F C 1.492 177.294 175.800 0.003 0.000 1.112 210 F CA 2.251 60.252 58.000 0.003 0.000 1.212 210 F CB -0.002 39.001 39.000 0.004 0.000 0.975 210 F HN 0.634 nan 8.300 nan 0.000 0.476 211 D N 0.262 120.628 120.400 -0.057 0.000 2.149 211 D HA -0.234 4.406 4.640 -0.001 0.000 0.198 211 D C 2.219 178.416 176.300 -0.171 0.000 0.990 211 D CA 1.456 55.368 54.000 -0.146 0.000 0.839 211 D CB -0.406 40.400 40.800 0.011 0.000 0.948 211 D HN 0.400 nan 8.370 nan 0.000 0.460 212 K N 0.439 120.774 120.400 -0.108 0.000 2.026 212 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 212 K C 2.236 178.757 176.600 -0.131 0.000 1.048 212 K CA 0.648 56.882 56.287 -0.089 0.000 0.929 212 K CB -0.175 32.296 32.500 -0.047 0.000 0.713 212 K HN -0.028 nan 8.250 nan 0.000 0.439 213 L N 2.017 123.136 121.223 -0.174 0.000 2.017 213 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 213 L C 2.372 179.089 176.870 -0.255 0.000 1.073 213 L CA 1.909 56.637 54.840 -0.186 0.000 0.745 213 L CB -0.578 41.375 42.059 -0.177 0.000 0.894 213 L HN 0.166 nan 8.230 nan 0.000 0.432 214 K N -0.931 119.199 120.400 -0.451 0.000 2.032 214 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 214 K C 1.966 178.439 176.600 -0.212 0.000 1.048 214 K CA 1.604 57.639 56.287 -0.421 0.000 0.927 214 K CB -0.725 31.399 32.500 -0.627 0.000 0.712 214 K HN 0.460 nan 8.250 nan 0.000 0.441 215 G N 0.849 109.545 108.800 -0.174 0.000 2.448 215 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 215 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 215 G C 1.343 176.195 174.900 -0.080 0.000 1.127 215 G CA 1.033 46.072 45.100 -0.102 0.000 0.766 215 G HN 0.365 nan 8.290 nan 0.000 0.552 216 M N 0.530 120.077 119.600 -0.088 0.000 2.276 216 M HA 0.275 4.755 4.480 -0.001 0.000 0.262 216 M C 2.228 178.493 176.300 -0.058 0.000 1.098 216 M CA 1.196 56.457 55.300 -0.064 0.000 1.167 216 M CB -0.056 32.509 32.600 -0.059 0.000 1.337 216 M HN 0.292 nan 8.290 nan 0.000 0.446 217 I N -2.719 117.810 120.570 -0.068 0.000 3.941 217 I HA 0.503 4.672 4.170 -0.001 0.000 0.321 217 I C 0.561 176.649 176.117 -0.048 0.000 1.284 217 I CA 0.214 61.484 61.300 -0.049 0.000 1.226 217 I CB -0.253 37.724 38.000 -0.037 0.000 1.045 217 I HN 0.364 nan 8.210 nan 0.000 0.420 218 G N 2.282 111.041 108.800 -0.068 0.000 2.770 218 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.686 218 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.686 218 G C 0.072 174.942 174.900 -0.050 0.000 1.180 218 G CA 0.060 45.129 45.100 -0.053 0.000 0.767 218 G HN 0.427 nan 8.290 nan 0.000 0.646 219 E N 0.719 120.900 120.200 -0.031 0.000 2.086 219 E HA -0.209 4.141 4.350 -0.001 0.000 0.200 219 E C 2.731 179.385 176.600 0.089 0.000 1.012 219 E CA 2.593 59.012 56.400 0.031 0.000 0.812 219 E CB -0.147 29.598 29.700 0.076 0.000 0.743 219 E HN 1.155 nan 8.360 nan 0.000 0.453 220 A N 0.574 123.431 122.820 0.061 0.000 1.898 220 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 220 A C 2.099 179.745 177.584 0.103 0.000 1.181 220 A CA 1.786 53.867 52.037 0.074 0.000 0.620 220 A CB -0.351 18.665 19.000 0.028 0.000 0.819 220 A HN 0.104 nan 8.150 nan 0.000 0.442 221 K N -0.211 120.230 120.400 0.069 0.000 2.057 221 K HA 0.081 4.401 4.320 -0.001 0.000 0.206 221 K C 2.166 178.851 176.600 0.143 0.000 1.050 221 K CA 1.198 57.551 56.287 0.111 0.000 0.935 221 K CB -0.400 32.129 32.500 0.048 0.000 0.715 221 K HN 0.403 nan 8.250 nan 0.000 0.439 222 A N 1.291 124.156 122.820 0.075 0.000 1.883 222 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 222 A C 1.837 179.536 177.584 0.193 0.000 1.186 222 A CA 1.868 53.945 52.037 0.066 0.000 0.624 222 A CB -0.404 18.534 19.000 -0.105 0.000 0.822 222 A HN 0.235 nan 8.150 nan 0.000 0.444 223 K N -1.783 118.771 120.400 0.256 0.000 2.097 223 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 223 K C 2.013 178.733 176.600 0.201 0.000 1.050 223 K CA 1.559 57.996 56.287 0.251 0.000 0.938 223 K CB -0.423 32.210 32.500 0.221 0.000 0.718 223 K HN 0.608 nan 8.250 nan 0.000 0.442 224 Y N 2.229 122.579 120.300 0.083 0.000 2.097 224 Y HA -0.228 4.322 4.550 -0.001 0.000 0.282 224 Y C 1.869 177.780 175.900 0.019 0.000 1.152 224 Y CA 1.418 59.552 58.100 0.057 0.000 1.136 224 Y CB -0.515 37.949 38.460 0.008 0.000 0.975 224 Y HN -0.091 nan 8.280 nan 0.000 0.498 225 L N -0.426 120.708 121.223 -0.148 0.000 2.046 225 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 225 L C 2.569 179.363 176.870 -0.126 0.000 1.077 225 L CA 1.524 56.218 54.840 -0.243 0.000 0.747 225 L CB -0.634 41.377 42.059 -0.080 0.000 0.896 225 L HN 0.292 nan 8.230 nan 0.000 0.432 226 I N -0.086 120.482 120.570 -0.002 0.000 2.099 226 I HA -0.362 3.808 4.170 -0.001 0.000 0.239 226 I C 2.859 178.982 176.117 0.011 0.000 1.066 226 I CA 1.861 63.182 61.300 0.036 0.000 1.324 226 I CB -0.470 37.597 38.000 0.111 0.000 1.037 226 I HN 0.392 nan 8.210 nan 0.000 0.401 227 S N 1.305 117.020 115.700 0.026 0.000 2.387 227 S HA -0.214 4.256 4.470 -0.001 0.000 0.230 227 S C 1.986 176.615 174.600 0.047 0.000 1.035 227 S CA 1.298 59.530 58.200 0.054 0.000 1.014 227 S CB -1.005 62.268 63.200 0.122 0.000 0.836 227 S HN 0.415 nan 8.310 nan 0.000 0.466 228 L N 1.246 122.432 121.223 -0.063 0.000 2.056 228 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 228 L C 3.206 180.092 176.870 0.027 0.000 1.078 228 L CA 1.080 55.881 54.840 -0.064 0.000 0.749 228 L CB -0.839 41.004 42.059 -0.361 0.000 0.901 228 L HN 0.475 nan 8.230 nan 0.000 0.433 229 A N 0.317 123.130 122.820 -0.012 0.000 1.908 229 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 229 A C 2.289 179.888 177.584 0.026 0.000 1.181 229 A CA 1.585 53.630 52.037 0.014 0.000 0.627 229 A CB -0.491 18.510 19.000 0.002 0.000 0.818 229 A HN 0.353 nan 8.150 nan 0.000 0.445 230 R N -1.157 119.359 120.500 0.026 0.000 2.316 230 R HA -0.009 4.331 4.340 -0.001 0.000 0.202 230 R C 0.048 176.368 176.300 0.033 0.000 1.029 230 R CA 0.616 56.731 56.100 0.024 0.000 1.018 230 R CB -0.110 30.203 30.300 0.021 0.000 0.888 230 R HN 0.478 nan 8.270 nan 0.000 0.471 231 D N 1.074 121.508 120.400 0.057 0.000 2.716 231 D HA -0.161 4.479 4.640 -0.001 0.000 0.239 231 D C -0.650 175.695 176.300 0.075 0.000 1.125 231 D CA 0.867 54.908 54.000 0.069 0.000 0.681 231 D CB -1.038 39.771 40.800 0.016 0.000 1.070 231 D HN 0.505 nan 8.370 nan 0.000 0.432 232 E N -0.274 119.983 120.200 0.095 0.000 2.812 232 E HA 0.043 4.393 4.350 -0.001 0.000 0.211 232 E C -0.295 176.365 176.600 0.101 0.000 0.986 232 E CA -0.536 55.907 56.400 0.072 0.000 1.119 232 E CB 0.566 30.291 29.700 0.041 0.000 1.046 232 E HN 0.415 nan 8.360 nan 0.000 0.474 233 Y N 1.884 122.206 120.300 0.036 0.000 2.404 233 Y HA 0.252 4.802 4.550 -0.001 0.000 0.344 233 Y C -0.224 175.705 175.900 0.049 0.000 0.995 233 Y CA -0.101 58.022 58.100 0.039 0.000 1.201 233 Y CB 0.416 38.895 38.460 0.032 0.000 1.151 233 Y HN -0.129 nan 8.280 nan 0.000 0.517 234 N N 5.750 124.170 118.700 -0.467 0.000 2.716 234 N HA 0.036 4.776 4.740 -0.001 0.000 0.245 234 N C -1.287 173.961 175.510 -0.437 0.000 1.495 234 N CA -0.222 52.621 53.050 -0.345 0.000 0.759 234 N CB 0.590 39.001 38.487 -0.126 0.000 1.261 234 N HN 0.714 nan 8.380 nan 0.000 0.515 235 E N 1.269 121.036 120.200 -0.721 0.000 2.383 235 E HA 0.313 4.663 4.350 -0.001 0.000 0.264 235 E C -2.158 174.307 176.600 -0.224 0.000 1.050 235 E CA -1.313 54.822 56.400 -0.441 0.000 0.896 235 E CB 0.924 30.370 29.700 -0.424 0.000 0.982 235 E HN 0.287 nan 8.360 nan 0.000 0.424 236 P HA 0.284 nan 4.420 nan 0.000 0.286 236 P C -0.445 176.817 177.300 -0.064 0.000 1.261 236 P CA -0.659 62.393 63.100 -0.080 0.000 0.821 236 P CB 0.511 32.177 31.700 -0.056 0.000 1.013 237 I N 3.058 123.612 120.570 -0.028 0.000 2.372 237 I HA 0.108 4.278 4.170 -0.001 0.000 0.298 237 I C 1.455 177.582 176.117 0.016 0.000 1.137 237 I CA 0.329 61.631 61.300 0.003 0.000 1.314 237 I CB -0.936 37.100 38.000 0.060 0.000 1.444 237 I HN 0.299 nan 8.210 nan 0.000 0.541 238 R N 3.010 123.514 120.500 0.006 0.000 2.758 238 R HA 0.639 4.979 4.340 -0.001 0.000 0.265 238 R C -0.516 175.804 176.300 0.033 0.000 1.016 238 R CA -0.747 55.361 56.100 0.015 0.000 1.040 238 R CB 0.773 31.072 30.300 -0.001 0.000 1.152 238 R HN 0.268 nan 8.270 nan 0.000 0.503 239 T N 1.928 116.503 114.554 0.034 0.000 2.832 239 T HA 0.240 4.590 4.350 -0.001 0.000 0.296 239 T C -0.130 174.595 174.700 0.041 0.000 0.968 239 T CA -0.393 61.733 62.100 0.043 0.000 1.107 239 T CB 0.412 69.304 68.868 0.040 0.000 0.916 239 T HN 0.303 nan 8.240 nan 0.000 0.517 240 R N 2.447 122.976 120.500 0.049 0.000 2.312 240 R HA 0.511 4.851 4.340 -0.001 0.000 0.311 240 R C -0.888 175.444 176.300 0.053 0.000 1.004 240 R CA -0.629 55.499 56.100 0.047 0.000 0.902 240 R CB 1.186 31.517 30.300 0.052 0.000 1.073 240 R HN 0.337 nan 8.270 nan 0.000 0.457 241 V N 3.892 123.840 119.914 0.057 0.000 2.370 241 V HA 0.273 4.393 4.120 -0.001 0.000 0.283 241 V C 0.546 176.699 176.094 0.100 0.000 1.023 241 V CA -0.950 61.396 62.300 0.076 0.000 0.857 241 V CB 1.304 33.175 31.823 0.080 0.000 0.985 241 V HN 0.695 nan 8.190 nan 0.000 0.443 242 R N 3.660 124.232 120.500 0.120 0.000 2.537 242 R HA 0.024 4.364 4.340 -0.001 0.000 0.281 242 R C 0.685 177.136 176.300 0.251 0.000 0.988 242 R CA 0.727 56.922 56.100 0.159 0.000 1.077 242 R CB 0.356 30.750 30.300 0.156 0.000 0.932 242 R HN 0.722 nan 8.270 nan 0.000 0.409 243 K N 1.257 121.747 120.400 0.150 0.000 2.373 243 K HA 0.096 4.416 4.320 -0.001 0.000 0.200 243 K C -0.448 176.044 176.600 -0.180 0.000 1.054 243 K CA 0.243 56.518 56.287 -0.020 0.000 1.065 243 K CB 0.895 33.352 32.500 -0.072 0.000 0.886 243 K HN 0.681 nan 8.250 nan 0.000 0.546 244 S N 0.295 116.066 115.700 0.119 0.000 2.542 244 S HA 0.527 4.997 4.470 -0.001 0.000 0.276 244 S C -1.263 173.520 174.600 0.305 0.000 1.148 244 S CA -0.978 57.325 58.200 0.172 0.000 0.886 244 S CB 1.191 64.403 63.200 0.020 0.000 1.109 244 S HN 0.078 nan 8.310 nan 0.000 0.458 245 I N 2.122 122.915 120.570 0.372 0.000 2.533 245 I HA 0.780 4.950 4.170 -0.001 0.000 0.290 245 I C 0.525 176.802 176.117 0.266 0.000 1.056 245 I CA -0.654 60.796 61.300 0.250 0.000 1.057 245 I CB 2.106 40.206 38.000 0.165 0.000 1.240 245 I HN 1.011 nan 8.210 nan 0.000 0.423 246 G N 3.744 112.660 108.800 0.193 0.000 2.749 246 G HA2 0.829 4.789 3.960 -0.001 0.000 0.300 246 G HA3 0.829 4.789 3.960 -0.001 0.000 0.300 246 G C -1.833 173.163 174.900 0.159 0.000 1.352 246 G CA -0.618 44.598 45.100 0.193 0.000 0.789 246 G HN 0.526 nan 8.290 nan 0.000 0.509 247 R N -0.817 119.767 120.500 0.141 0.000 2.633 247 R HA 0.549 4.888 4.340 -0.001 0.000 0.256 247 R C -2.242 174.117 176.300 0.098 0.000 1.131 247 R CA -0.619 55.556 56.100 0.125 0.000 0.994 247 R CB 1.182 31.577 30.300 0.158 0.000 1.261 247 R HN 0.709 nan 8.270 nan 0.000 0.446 248 I N 5.989 126.604 120.570 0.074 0.000 2.582 248 I HA 0.656 4.826 4.170 -0.001 0.000 0.292 248 I C -1.223 174.922 176.117 0.046 0.000 1.066 248 I CA -0.700 60.630 61.300 0.049 0.000 1.053 248 I CB 2.045 40.061 38.000 0.027 0.000 1.241 248 I HN 0.606 nan 8.210 nan 0.000 0.421 249 V N 3.728 123.663 119.914 0.036 0.000 2.914 249 V HA 0.680 4.800 4.120 -0.001 0.000 0.314 249 V C -0.240 175.821 176.094 -0.054 0.000 1.084 249 V CA -0.452 61.864 62.300 0.028 0.000 0.963 249 V CB 1.697 33.578 31.823 0.098 0.000 1.025 249 V HN 0.755 nan 8.190 nan 0.000 0.432 250 T N 5.488 120.003 114.554 -0.066 0.000 2.780 250 T HA 0.507 4.856 4.350 -0.001 0.000 0.294 250 T C 0.094 174.631 174.700 -0.272 0.000 0.949 250 T CA -0.152 61.867 62.100 -0.136 0.000 1.074 250 T CB 0.541 69.362 68.868 -0.078 0.000 0.910 250 T HN 0.702 nan 8.240 nan 0.000 0.501 251 M N 2.782 122.094 119.600 -0.479 0.000 2.250 251 M HA 0.254 4.734 4.480 -0.001 0.000 0.344 251 M C 1.701 177.823 176.300 -0.297 0.000 1.150 251 M CA -0.701 54.086 55.300 -0.854 0.000 1.147 251 M CB 0.716 32.755 32.600 -0.934 0.000 1.498 251 M HN 0.426 nan 8.290 nan 0.000 0.461 252 K N 2.181 122.534 120.400 -0.077 0.000 2.173 252 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 252 K C 0.107 176.723 176.600 0.027 0.000 1.046 252 K CA 1.635 57.958 56.287 0.061 0.000 0.929 252 K CB 0.162 32.761 32.500 0.165 0.000 0.720 252 K HN 0.758 nan 8.250 nan 0.000 0.453 253 R N -1.085 119.409 120.500 -0.010 0.000 2.629 253 R HA 0.321 4.660 4.340 -0.001 0.000 0.266 253 R C -1.371 174.910 176.300 -0.032 0.000 1.051 253 R CA -0.927 55.173 56.100 -0.000 0.000 0.895 253 R CB 0.320 30.639 30.300 0.032 0.000 1.246 253 R HN -0.220 nan 8.270 nan 0.000 0.459 254 N N 0.871 119.556 118.700 -0.023 0.000 2.395 254 N HA 0.245 4.985 4.740 -0.001 0.000 0.246 254 N C -0.643 174.856 175.510 -0.017 0.000 1.246 254 N CA 0.530 53.562 53.050 -0.030 0.000 0.879 254 N CB 1.027 39.504 38.487 -0.016 0.000 1.098 254 N HN 0.688 nan 8.380 nan 0.000 0.444 255 S N 0.057 115.744 115.700 -0.021 0.000 2.633 255 S HA 0.448 4.918 4.470 -0.001 0.000 0.271 255 S C -1.328 173.267 174.600 -0.009 0.000 1.112 255 S CA -0.952 57.244 58.200 -0.007 0.000 0.828 255 S CB 0.617 63.822 63.200 0.008 0.000 1.086 255 S HN 0.725 nan 8.310 nan 0.000 0.461 256 R N 1.539 122.038 120.500 -0.002 0.000 2.615 256 R HA 0.354 4.694 4.340 -0.001 0.000 0.448 256 R C -0.269 176.032 176.300 0.003 0.000 1.009 256 R CA -0.671 55.428 56.100 -0.002 0.000 1.111 256 R CB -0.206 30.092 30.300 -0.003 0.000 1.461 256 R HN 0.400 nan 8.270 nan 0.000 0.587 257 N N 2.307 121.012 118.700 0.007 0.000 2.469 257 N HA 0.010 4.749 4.740 -0.001 0.000 0.239 257 N C 0.907 176.421 175.510 0.007 0.000 1.053 257 N CA -0.225 52.831 53.050 0.010 0.000 0.937 257 N CB 1.169 39.665 38.487 0.015 0.000 1.163 257 N HN 0.171 nan 8.380 nan 0.000 0.509 258 L N 4.217 125.442 121.223 0.003 0.000 2.040 258 L HA -0.265 4.074 4.340 -0.001 0.000 0.228 258 L C 1.904 178.761 176.870 -0.021 0.000 1.092 258 L CA 2.027 56.863 54.840 -0.007 0.000 0.805 258 L CB -0.519 41.542 42.059 0.004 0.000 0.905 258 L HN 0.549 nan 8.230 nan 0.000 0.443 259 E N -0.382 119.814 120.200 -0.007 0.000 2.038 259 E HA -0.300 4.050 4.350 -0.001 0.000 0.195 259 E C 2.153 178.739 176.600 -0.023 0.000 1.000 259 E CA 1.606 57.998 56.400 -0.014 0.000 0.803 259 E CB -0.387 29.317 29.700 0.007 0.000 0.750 259 E HN 0.735 nan 8.360 nan 0.000 0.448 260 E N 0.331 120.535 120.200 0.006 0.000 2.209 260 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 260 E C 2.016 178.669 176.600 0.087 0.000 0.993 260 E CA 0.880 57.303 56.400 0.039 0.000 0.819 260 E CB -0.042 29.691 29.700 0.056 0.000 0.745 260 E HN 0.248 nan 8.360 nan 0.000 0.477 261 I N 0.036 120.634 120.570 0.048 0.000 2.703 261 I HA -0.132 4.037 4.170 -0.001 0.000 0.259 261 I C 2.244 178.333 176.117 -0.047 0.000 1.151 261 I CA 0.310 61.659 61.300 0.083 0.000 1.470 261 I CB -0.157 37.850 38.000 0.011 0.000 1.112 261 I HN -0.003 nan 8.210 nan 0.000 0.437 262 K N 1.111 121.378 120.400 -0.222 0.000 2.077 262 K HA -0.214 4.106 4.320 -0.001 0.000 0.213 262 K C -0.431 175.696 176.600 -0.789 0.000 1.051 262 K CA 1.989 57.902 56.287 -0.624 0.000 0.929 262 K CB -1.386 30.778 32.500 -0.559 0.000 0.715 262 K HN 0.270 nan 8.250 nan 0.000 0.451 263 P HA -0.172 nan 4.420 nan 0.000 0.214 263 P C 1.034 178.206 177.300 -0.213 0.000 1.163 263 P CA 1.403 64.341 63.100 -0.269 0.000 0.883 263 P CB -0.101 31.399 31.700 -0.333 0.000 0.788 264 Y N -0.985 119.259 120.300 -0.093 0.000 2.128 264 Y HA -0.160 4.389 4.550 -0.001 0.000 0.284 264 Y C 2.323 178.195 175.900 -0.047 0.000 1.154 264 Y CA 0.944 59.017 58.100 -0.045 0.000 1.149 264 Y CB -1.530 36.903 38.460 -0.045 0.000 0.976 264 Y HN -0.122 nan 8.280 nan 0.000 0.505 265 L N -1.123 120.112 121.223 0.021 0.000 2.083 265 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 265 L C 1.861 178.767 176.870 0.061 0.000 1.083 265 L CA 1.680 56.510 54.840 -0.017 0.000 0.752 265 L CB -0.822 41.155 42.059 -0.137 0.000 0.899 265 L HN 0.052 nan 8.230 nan 0.000 0.433 266 F N 0.153 120.046 119.950 -0.094 0.000 2.186 266 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 266 F C 2.566 178.324 175.800 -0.069 0.000 1.090 266 F CA 0.946 58.802 58.000 -0.240 0.000 1.307 266 F CB -1.004 37.934 39.000 -0.103 0.000 1.019 266 F HN 0.113 nan 8.300 nan 0.000 0.489 267 R N 0.199 120.814 120.500 0.191 0.000 2.075 267 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 267 R C 2.428 178.825 176.300 0.162 0.000 1.126 267 R CA 1.231 57.423 56.100 0.154 0.000 0.963 267 R CB -0.834 29.536 30.300 0.117 0.000 0.858 267 R HN 0.227 nan 8.270 nan 0.000 0.435 268 A N 1.485 124.402 122.820 0.162 0.000 1.902 268 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 268 A C 2.179 179.904 177.584 0.236 0.000 1.181 268 A CA 1.267 53.409 52.037 0.175 0.000 0.623 268 A CB -0.488 18.600 19.000 0.147 0.000 0.818 268 A HN 0.179 nan 8.150 nan 0.000 0.443 269 I N -0.644 120.064 120.570 0.231 0.000 2.202 269 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 269 I C 2.551 178.868 176.117 0.333 0.000 1.091 269 I CA 1.149 62.649 61.300 0.334 0.000 1.368 269 I CB -0.433 37.633 38.000 0.110 0.000 1.058 269 I HN 0.300 nan 8.210 nan 0.000 0.410 270 E N 1.108 121.450 120.200 0.236 0.000 2.033 270 E HA -0.272 4.077 4.350 -0.001 0.000 0.199 270 E C 2.049 178.801 176.600 0.254 0.000 1.011 270 E CA 1.677 58.217 56.400 0.233 0.000 0.815 270 E CB -0.406 29.404 29.700 0.183 0.000 0.755 270 E HN 0.545 nan 8.360 nan 0.000 0.451 271 E N 0.487 120.822 120.200 0.224 0.000 2.085 271 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 271 E C 2.269 179.027 176.600 0.263 0.000 0.994 271 E CA 1.234 57.780 56.400 0.242 0.000 0.801 271 E CB -0.065 29.749 29.700 0.189 0.000 0.743 271 E HN 0.047 nan 8.360 nan 0.000 0.453 272 S N 0.171 116.026 115.700 0.258 0.000 2.359 272 S HA -0.201 4.269 4.470 -0.001 0.000 0.223 272 S C 1.783 176.402 174.600 0.032 0.000 1.039 272 S CA 1.251 59.580 58.200 0.215 0.000 1.042 272 S CB -0.425 63.036 63.200 0.435 0.000 0.915 272 S HN 0.313 nan 8.310 nan 0.000 0.439 273 Y N -0.014 120.271 120.300 -0.026 0.000 2.224 273 Y HA -0.177 4.373 4.550 -0.001 0.000 0.289 273 Y C 2.338 178.224 175.900 -0.023 0.000 1.146 273 Y CA 1.590 59.624 58.100 -0.110 0.000 1.182 273 Y CB -0.458 37.950 38.460 -0.087 0.000 0.983 273 Y HN 0.387 nan 8.280 nan 0.000 0.524 274 Y N 1.047 121.405 120.300 0.096 0.000 2.181 274 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 274 Y C 1.968 177.866 175.900 -0.002 0.000 1.146 274 Y CA 1.594 59.722 58.100 0.046 0.000 1.164 274 Y CB -0.415 38.075 38.460 0.050 0.000 0.982 274 Y HN -0.053 nan 8.280 nan 0.000 0.515 275 K N 0.073 120.358 120.400 -0.191 0.000 2.148 275 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 275 K C 2.093 178.529 176.600 -0.273 0.000 1.050 275 K CA 1.373 57.493 56.287 -0.277 0.000 0.942 275 K CB -0.255 32.203 32.500 -0.070 0.000 0.724 275 K HN 0.367 nan 8.250 nan 0.000 0.446 276 L N 1.046 122.104 121.223 -0.276 0.000 2.131 276 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 276 L C 0.196 176.873 176.870 -0.321 0.000 1.092 276 L CA 0.616 55.237 54.840 -0.364 0.000 0.759 276 L CB -0.804 40.942 42.059 -0.521 0.000 0.903 276 L HN 0.363 nan 8.230 nan 0.000 0.435 277 D N 0.897 121.142 120.400 -0.258 0.000 3.441 277 D HA -0.254 4.385 4.640 -0.001 0.000 0.205 277 D C 0.737 176.934 176.300 -0.172 0.000 1.131 277 D CA 0.689 54.568 54.000 -0.202 0.000 1.030 277 D CB 0.069 40.725 40.800 -0.241 0.000 0.783 277 D HN 0.258 nan 8.370 nan 0.000 0.389 278 K N 0.042 120.366 120.400 -0.127 0.000 3.467 278 K HA -0.268 4.052 4.320 -0.001 0.000 0.375 278 K C 0.623 177.140 176.600 -0.139 0.000 0.589 278 K CA 1.630 57.855 56.287 -0.103 0.000 1.651 278 K CB -1.536 30.912 32.500 -0.087 0.000 1.135 278 K HN 0.668 nan 8.250 nan 0.000 0.459 279 R N 1.439 121.796 120.500 -0.238 0.000 2.522 279 R HA 0.154 4.494 4.340 -0.001 0.000 0.284 279 R C 0.384 176.529 176.300 -0.259 0.000 1.032 279 R CA 0.158 56.060 56.100 -0.330 0.000 1.049 279 R CB 0.271 30.158 30.300 -0.688 0.000 0.956 279 R HN 0.073 nan 8.270 nan 0.000 0.422 280 I N 6.220 126.726 120.570 -0.107 0.000 2.362 280 I HA 0.287 4.457 4.170 -0.001 0.000 0.289 280 I C -2.107 174.097 176.117 0.146 0.000 0.994 280 I CA -2.749 58.548 61.300 -0.005 0.000 1.158 280 I CB 1.577 39.603 38.000 0.045 0.000 1.315 280 I HN 0.397 nan 8.210 nan 0.000 0.451 281 P HA 0.366 nan 4.420 nan 0.000 0.300 281 P C -0.475 176.963 177.300 0.230 0.000 1.326 281 P CA -0.643 62.665 63.100 0.347 0.000 0.844 281 P CB 1.695 33.629 31.700 0.390 0.000 0.992 282 K N 1.281 121.798 120.400 0.195 0.000 2.372 282 K HA 0.462 4.782 4.320 -0.001 0.000 0.200 282 K C 0.364 177.084 176.600 0.199 0.000 1.022 282 K CA -0.096 56.284 56.287 0.154 0.000 1.125 282 K CB 0.817 33.383 32.500 0.110 0.000 0.855 282 K HN 0.486 nan 8.250 nan 0.000 0.524 283 A N 1.574 124.519 122.820 0.208 0.000 2.455 283 A HA 0.648 4.968 4.320 -0.001 0.000 0.300 283 A C -1.460 176.216 177.584 0.154 0.000 1.040 283 A CA -0.714 51.414 52.037 0.151 0.000 0.697 283 A CB 1.245 20.292 19.000 0.079 0.000 1.265 283 A HN 0.259 nan 8.150 nan 0.000 0.407 284 I N 1.888 122.458 120.570 -0.001 0.000 2.647 284 I HA 0.622 4.791 4.170 -0.001 0.000 0.295 284 I C -1.464 174.410 176.117 -0.406 0.000 1.078 284 I CA -0.475 60.722 61.300 -0.172 0.000 1.048 284 I CB 1.720 39.708 38.000 -0.019 0.000 1.239 284 I HN 0.754 nan 8.210 nan 0.000 0.421 285 H N 6.075 125.002 119.070 -0.238 0.000 2.689 285 H HA 0.391 4.947 4.556 -0.001 0.000 0.346 285 H C -1.204 174.025 175.328 -0.165 0.000 1.037 285 H CA -0.560 55.398 56.048 -0.149 0.000 1.234 285 H CB 2.474 32.165 29.762 -0.119 0.000 1.572 285 H HN 0.290 nan 8.280 nan 0.000 0.524 286 V N 4.432 124.346 119.914 0.001 0.000 2.383 286 V HA 0.171 4.290 4.120 -0.001 0.000 0.275 286 V C 0.193 176.295 176.094 0.013 0.000 1.036 286 V CA -0.576 61.718 62.300 -0.011 0.000 0.889 286 V CB 1.520 33.341 31.823 -0.003 0.000 0.985 286 V HN 0.413 nan 8.190 nan 0.000 0.459 287 V N 4.474 124.389 119.914 0.001 0.000 2.459 287 V HA 0.842 4.962 4.120 -0.001 0.000 0.295 287 V C 0.240 176.329 176.094 -0.008 0.000 1.029 287 V CA -0.428 61.871 62.300 -0.002 0.000 0.874 287 V CB 1.700 33.517 31.823 -0.010 0.000 0.985 287 V HN 0.972 nan 8.190 nan 0.000 0.438 288 A N 4.369 127.183 122.820 -0.011 0.000 2.371 288 A HA 0.854 5.174 4.320 -0.001 0.000 0.311 288 A C -1.032 176.540 177.584 -0.020 0.000 1.068 288 A CA -0.555 51.471 52.037 -0.018 0.000 0.744 288 A CB 1.871 20.861 19.000 -0.016 0.000 1.239 288 A HN 0.631 nan 8.150 nan 0.000 0.435 289 V N 3.314 123.213 119.914 -0.026 0.000 2.334 289 V HA 0.387 4.507 4.120 -0.001 0.000 0.281 289 V C 0.922 177.000 176.094 -0.027 0.000 1.016 289 V CA -0.032 62.253 62.300 -0.024 0.000 0.832 289 V CB 0.994 32.802 31.823 -0.025 0.000 0.999 289 V HN 1.135 nan 8.190 nan 0.000 0.439 290 T N 1.376 115.918 114.554 -0.021 0.000 2.640 290 T HA 0.075 4.425 4.350 -0.001 0.000 0.316 290 T C 1.317 176.006 174.700 -0.018 0.000 1.036 290 T CA 0.335 62.423 62.100 -0.019 0.000 1.009 290 T CB 0.545 69.404 68.868 -0.014 0.000 1.017 290 T HN 0.815 nan 8.240 nan 0.000 0.530 291 E N 0.732 120.923 120.200 -0.015 0.000 2.110 291 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 291 E C 0.946 177.542 176.600 -0.006 0.000 0.988 291 E CA 1.361 57.755 56.400 -0.011 0.000 0.804 291 E CB -0.410 29.285 29.700 -0.007 0.000 0.745 291 E HN 0.849 nan 8.360 nan 0.000 0.458 292 D N 1.764 122.160 120.400 -0.006 0.000 2.434 292 D HA 0.015 4.655 4.640 -0.001 0.000 0.232 292 D C 0.750 177.046 176.300 -0.006 0.000 1.166 292 D CA -0.189 53.808 54.000 -0.005 0.000 0.830 292 D CB -0.210 40.587 40.800 -0.005 0.000 0.960 292 D HN 0.298 nan 8.370 nan 0.000 0.497 293 L N -1.020 120.198 121.223 -0.008 0.000 4.367 293 L HA -0.261 4.079 4.340 -0.001 0.000 0.424 293 L C -0.201 176.662 176.870 -0.011 0.000 1.152 293 L CA 0.689 55.523 54.840 -0.010 0.000 0.974 293 L CB -1.670 40.385 42.059 -0.006 0.000 2.012 293 L HN 0.093 nan 8.230 nan 0.000 0.922 294 D N -0.043 120.350 120.400 -0.012 0.000 2.354 294 D HA 0.585 5.225 4.640 -0.001 0.000 0.247 294 D C 0.351 176.642 176.300 -0.015 0.000 1.138 294 D CA -0.069 53.923 54.000 -0.013 0.000 0.958 294 D CB 0.913 41.706 40.800 -0.012 0.000 1.144 294 D HN 0.085 nan 8.370 nan 0.000 0.458 295 I N 1.236 121.796 120.570 -0.016 0.000 2.362 295 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 295 I C -0.773 175.335 176.117 -0.016 0.000 0.994 295 I CA -0.746 60.543 61.300 -0.018 0.000 1.158 295 I CB 1.513 39.501 38.000 -0.021 0.000 1.315 295 I HN -0.078 nan 8.210 nan 0.000 0.451 296 V N 4.755 124.661 119.914 -0.013 0.000 2.540 296 V HA 0.632 4.751 4.120 -0.001 0.000 0.302 296 V C -0.213 175.879 176.094 -0.003 0.000 1.035 296 V CA -0.519 61.776 62.300 -0.008 0.000 0.873 296 V CB 1.802 33.621 31.823 -0.007 0.000 0.992 296 V HN 0.807 nan 8.190 nan 0.000 0.428 297 S N 5.375 121.078 115.700 0.005 0.000 2.546 297 S HA 0.801 5.271 4.470 -0.001 0.000 0.272 297 S C -1.258 173.372 174.600 0.051 0.000 1.140 297 S CA -0.940 57.275 58.200 0.026 0.000 0.920 297 S CB 2.328 65.540 63.200 0.020 0.000 1.083 297 S HN 0.602 nan 8.310 nan 0.000 0.476 298 R N 1.641 122.177 120.500 0.059 0.000 2.621 298 R HA 0.797 5.136 4.340 -0.001 0.000 0.292 298 R C 0.014 176.328 176.300 0.022 0.000 0.969 298 R CA -0.470 55.656 56.100 0.043 0.000 0.887 298 R CB 1.564 31.869 30.300 0.010 0.000 1.180 298 R HN 0.978 nan 8.270 nan 0.000 0.450 299 G N 0.716 109.481 108.800 -0.059 0.000 2.695 299 G HA2 0.668 4.627 3.960 -0.001 0.000 0.290 299 G HA3 0.668 4.627 3.960 -0.001 0.000 0.290 299 G C -1.455 173.255 174.900 -0.316 0.000 1.410 299 G CA -0.596 44.272 45.100 -0.387 0.000 0.844 299 G HN 0.395 nan 8.290 nan 0.000 0.478 300 R N -0.588 119.709 120.500 -0.339 0.000 2.725 300 R HA 0.687 5.027 4.340 -0.001 0.000 0.277 300 R C -1.332 174.814 176.300 -0.256 0.000 0.987 300 R CA -0.494 55.436 56.100 -0.283 0.000 0.901 300 R CB 2.104 32.218 30.300 -0.311 0.000 1.207 300 R HN 0.510 nan 8.270 nan 0.000 0.463 301 T N 3.435 117.818 114.554 -0.284 0.000 2.823 301 T HA 0.515 4.864 4.350 -0.001 0.000 0.279 301 T C -1.094 173.425 174.700 -0.301 0.000 0.998 301 T CA -0.240 61.767 62.100 -0.155 0.000 0.994 301 T CB 0.555 69.372 68.868 -0.085 0.000 0.960 301 T HN 0.273 nan 8.240 nan 0.000 0.448 302 F N 3.452 123.318 119.950 -0.139 0.000 2.492 302 F HA 0.408 4.934 4.527 -0.001 0.000 0.327 302 F C -1.340 174.336 175.800 -0.206 0.000 1.079 302 F CA -2.452 55.395 58.000 -0.254 0.000 0.967 302 F CB 1.579 40.236 39.000 -0.572 0.000 1.169 302 F HN 0.342 nan 8.300 nan 0.000 0.472 303 P HA -0.054 nan 4.420 nan 0.000 0.242 303 P C -0.545 176.852 177.300 0.163 0.000 1.197 303 P CA 1.084 64.244 63.100 0.101 0.000 0.765 303 P CB -0.178 31.605 31.700 0.137 0.000 0.936 304 H N -2.910 116.270 119.070 0.184 0.000 2.960 304 H HA 0.562 5.117 4.556 -0.001 0.000 0.338 304 H C -0.259 175.142 175.328 0.121 0.000 1.261 304 H CA -1.024 55.100 56.048 0.127 0.000 1.136 304 H CB 0.709 30.529 29.762 0.096 0.000 1.875 304 H HN -0.166 nan 8.280 nan 0.000 0.550 305 G N 0.510 109.449 108.800 0.232 0.000 2.491 305 G HA2 0.385 4.344 3.960 -0.001 0.000 0.242 305 G HA3 0.385 4.344 3.960 -0.001 0.000 0.242 305 G C -0.096 174.894 174.900 0.149 0.000 1.266 305 G CA -0.654 44.538 45.100 0.153 0.000 0.844 305 G HN 0.516 nan 8.290 nan 0.000 0.571 306 I N 1.560 122.173 120.570 0.072 0.000 2.342 306 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 306 I C 0.931 177.125 176.117 0.128 0.000 1.010 306 I CA -0.401 60.907 61.300 0.015 0.000 1.308 306 I CB 1.434 39.461 38.000 0.046 0.000 1.400 306 I HN 0.524 nan 8.210 nan 0.000 0.488 307 S N 5.354 121.083 115.700 0.048 0.000 2.601 307 S HA 0.207 4.677 4.470 -0.001 0.000 0.271 307 S C 1.005 175.546 174.600 -0.099 0.000 1.305 307 S CA -0.720 57.482 58.200 0.003 0.000 1.022 307 S CB 1.687 64.861 63.200 -0.043 0.000 0.940 307 S HN 0.763 nan 8.310 nan 0.000 0.525 308 K N 0.875 121.046 120.400 -0.382 0.000 2.113 308 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 308 K C 1.430 177.901 176.600 -0.215 0.000 1.047 308 K CA 1.956 57.834 56.287 -0.683 0.000 0.928 308 K CB -0.239 31.777 32.500 -0.805 0.000 0.716 308 K HN 0.732 nan 8.250 nan 0.000 0.446 309 E N -0.296 119.784 120.200 -0.201 0.000 2.077 309 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 309 E C 1.931 178.514 176.600 -0.029 0.000 0.989 309 E CA 1.720 58.020 56.400 -0.166 0.000 0.800 309 E CB -0.379 29.223 29.700 -0.163 0.000 0.746 309 E HN 0.278 nan 8.360 nan 0.000 0.452 310 T N 0.525 115.064 114.554 -0.025 0.000 2.708 310 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 310 T C 1.935 176.688 174.700 0.088 0.000 1.037 310 T CA 1.382 63.479 62.100 -0.006 0.000 1.146 310 T CB -0.452 68.340 68.868 -0.126 0.000 0.865 310 T HN 0.295 nan 8.240 nan 0.000 0.435 311 A N 0.484 123.399 122.820 0.158 0.000 1.892 311 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 311 A C 2.053 179.813 177.584 0.292 0.000 1.188 311 A CA 1.715 53.950 52.037 0.332 0.000 0.631 311 A CB -1.233 18.075 19.000 0.514 0.000 0.822 311 A HN 0.594 nan 8.150 nan 0.000 0.447 312 Y N 1.254 121.592 120.300 0.063 0.000 2.097 312 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 312 Y C 3.280 179.254 175.900 0.122 0.000 1.152 312 Y CA 2.232 60.349 58.100 0.028 0.000 1.136 312 Y CB -0.260 38.052 38.460 -0.246 0.000 0.975 312 Y HN 0.531 nan 8.280 nan 0.000 0.498 313 S N -0.289 115.560 115.700 0.249 0.000 2.348 313 S HA -0.258 4.212 4.470 -0.001 0.000 0.221 313 S C 1.876 176.595 174.600 0.199 0.000 1.033 313 S CA 1.491 59.809 58.200 0.196 0.000 1.010 313 S CB -0.634 62.647 63.200 0.135 0.000 0.891 313 S HN 0.411 nan 8.310 nan 0.000 0.442 314 E N 2.204 122.530 120.200 0.210 0.000 2.110 314 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 314 E C 2.240 178.945 176.600 0.176 0.000 0.988 314 E CA 1.489 58.024 56.400 0.224 0.000 0.804 314 E CB -0.551 29.349 29.700 0.334 0.000 0.745 314 E HN 0.738 nan 8.360 nan 0.000 0.458 315 S N -0.666 115.144 115.700 0.182 0.000 2.359 315 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 315 S C 2.127 176.800 174.600 0.122 0.000 1.035 315 S CA 1.556 59.838 58.200 0.137 0.000 1.018 315 S CB -0.924 62.368 63.200 0.152 0.000 0.876 315 S HN 0.136 nan 8.310 nan 0.000 0.448 316 V N 2.464 122.480 119.914 0.170 0.000 2.407 316 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 316 V C 2.693 178.843 176.094 0.094 0.000 1.055 316 V CA 2.101 64.481 62.300 0.133 0.000 1.049 316 V CB -0.882 31.052 31.823 0.186 0.000 0.662 316 V HN 0.502 nan 8.190 nan 0.000 0.455 317 K N 0.012 120.474 120.400 0.104 0.000 2.057 317 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 317 K C 2.114 178.745 176.600 0.052 0.000 1.049 317 K CA 1.355 57.688 56.287 0.077 0.000 0.931 317 K CB -0.301 32.251 32.500 0.086 0.000 0.714 317 K HN 0.378 nan 8.250 nan 0.000 0.440 318 L N 0.621 121.875 121.223 0.051 0.000 2.093 318 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 318 L C 2.387 179.269 176.870 0.021 0.000 1.085 318 L CA 0.388 55.243 54.840 0.026 0.000 0.755 318 L CB -0.416 41.652 42.059 0.016 0.000 0.904 318 L HN 0.178 nan 8.230 nan 0.000 0.435 319 L N -0.295 120.943 121.223 0.026 0.000 2.131 319 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 319 L C 2.428 179.305 176.870 0.012 0.000 1.092 319 L CA 1.704 56.552 54.840 0.013 0.000 0.759 319 L CB -0.593 41.469 42.059 0.004 0.000 0.903 319 L HN 0.251 nan 8.230 nan 0.000 0.435 320 Q N -0.601 119.212 119.800 0.021 0.000 2.123 320 Q HA -0.210 4.130 4.340 -0.001 0.000 0.199 320 Q C 2.176 178.185 176.000 0.015 0.000 0.966 320 Q CA 1.339 57.154 55.803 0.019 0.000 0.845 320 Q CB -0.087 28.668 28.738 0.028 0.000 0.907 320 Q HN 0.518 nan 8.270 nan 0.000 0.439 321 K N 0.754 121.163 120.400 0.014 0.000 2.209 321 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 321 K C 1.824 178.427 176.600 0.006 0.000 1.048 321 K CA 0.699 56.992 56.287 0.009 0.000 0.940 321 K CB 0.081 32.584 32.500 0.005 0.000 0.729 321 K HN 0.158 nan 8.250 nan 0.000 0.451 322 I N 0.452 121.026 120.570 0.006 0.000 2.206 322 I HA -0.254 3.915 4.170 -0.001 0.000 0.239 322 I C 1.949 178.067 176.117 0.002 0.000 1.078 322 I CA 0.403 61.705 61.300 0.003 0.000 1.367 322 I CB -0.186 37.815 38.000 0.002 0.000 1.078 322 I HN 0.125 nan 8.210 nan 0.000 0.413 323 L N 0.976 122.201 121.223 0.002 0.000 2.081 323 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 323 L C 2.429 179.300 176.870 0.003 0.000 1.080 323 L CA 1.940 56.782 54.840 0.002 0.000 0.754 323 L CB -1.178 40.883 42.059 0.004 0.000 0.893 323 L HN 0.347 nan 8.230 nan 0.000 0.433 324 E N -0.898 119.305 120.200 0.005 0.000 2.112 324 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 324 E C 1.539 178.140 176.600 0.002 0.000 0.979 324 E CA 0.766 57.168 56.400 0.004 0.000 0.814 324 E CB -0.014 29.689 29.700 0.006 0.000 0.762 324 E HN 0.551 nan 8.360 nan 0.000 0.460 325 E N 0.382 120.583 120.200 0.002 0.000 2.479 325 E HA 0.028 4.378 4.350 -0.001 0.000 0.193 325 E C -0.193 176.406 176.600 -0.001 0.000 1.049 325 E CA 0.003 56.403 56.400 0.000 0.000 0.870 325 E CB 0.455 30.155 29.700 -0.000 0.000 0.944 325 E HN 0.046 nan 8.360 nan 0.000 0.492 326 D N 0.201 120.600 120.400 -0.001 0.000 2.756 326 D HA 0.017 4.657 4.640 -0.001 0.000 0.226 326 D C -0.225 176.074 176.300 -0.002 0.000 1.186 326 D CA -0.182 53.817 54.000 -0.002 0.000 0.845 326 D CB 1.521 42.319 40.800 -0.004 0.000 1.610 326 D HN 0.082 nan 8.370 nan 0.000 0.465 327 E N 1.510 121.708 120.200 -0.003 0.000 2.526 327 E HA 0.189 4.539 4.350 -0.001 0.000 0.208 327 E C 0.081 176.679 176.600 -0.003 0.000 0.997 327 E CA -0.397 56.002 56.400 -0.002 0.000 0.961 327 E CB 0.836 30.535 29.700 -0.001 0.000 1.030 327 E HN 0.118 nan 8.360 nan 0.000 0.483 328 R N 1.690 122.187 120.500 -0.005 0.000 2.582 328 R HA 0.264 4.603 4.340 -0.001 0.000 0.271 328 R C 0.081 176.377 176.300 -0.007 0.000 1.078 328 R CA -0.265 55.831 56.100 -0.006 0.000 1.127 328 R CB 0.952 31.248 30.300 -0.007 0.000 1.038 328 R HN -0.005 nan 8.270 nan 0.000 0.500 329 K N 1.472 121.867 120.400 -0.008 0.000 2.180 329 K HA 0.212 4.532 4.320 -0.001 0.000 0.251 329 K C 0.030 176.620 176.600 -0.017 0.000 1.014 329 K CA 0.038 56.318 56.287 -0.011 0.000 0.913 329 K CB 0.536 33.030 32.500 -0.009 0.000 1.008 329 K HN 0.369 nan 8.250 nan 0.000 0.490 330 I N 1.350 121.905 120.570 -0.024 0.000 2.493 330 I HA 0.251 4.421 4.170 -0.001 0.000 0.298 330 I C 1.251 177.336 176.117 -0.053 0.000 0.998 330 I CA -0.441 60.838 61.300 -0.035 0.000 1.137 330 I CB 1.876 39.853 38.000 -0.037 0.000 1.310 330 I HN 0.670 nan 8.210 nan 0.000 0.445 331 R N 4.492 124.957 120.500 -0.058 0.000 2.164 331 R HA 0.306 4.646 4.340 -0.001 0.000 0.198 331 R C 0.080 176.312 176.300 -0.112 0.000 1.028 331 R CA 0.172 56.227 56.100 -0.076 0.000 1.083 331 R CB 0.652 30.924 30.300 -0.047 0.000 1.026 331 R HN 0.564 nan 8.270 nan 0.000 0.514 332 R N 0.745 121.193 120.500 -0.086 0.000 2.480 332 R HA 0.402 4.741 4.340 -0.001 0.000 0.306 332 R C -1.326 174.933 176.300 -0.069 0.000 0.958 332 R CA -0.728 55.319 56.100 -0.089 0.000 0.861 332 R CB 2.168 32.436 30.300 -0.055 0.000 1.171 332 R HN 0.023 nan 8.270 nan 0.000 0.445 333 I N 1.086 121.612 120.570 -0.074 0.000 2.545 333 I HA 0.744 4.914 4.170 -0.001 0.000 0.292 333 I C -0.397 175.720 176.117 0.000 0.000 1.040 333 I CA -0.174 61.105 61.300 -0.035 0.000 1.068 333 I CB 2.167 40.147 38.000 -0.033 0.000 1.251 333 I HN 0.773 nan 8.210 nan 0.000 0.424 334 G N 4.801 113.608 108.800 0.011 0.000 2.619 334 G HA2 0.650 4.609 3.960 -0.001 0.000 0.305 334 G HA3 0.650 4.609 3.960 -0.001 0.000 0.305 334 G C -2.130 172.781 174.900 0.019 0.000 1.330 334 G CA -0.324 44.797 45.100 0.034 0.000 0.789 334 G HN 0.758 nan 8.290 nan 0.000 0.487 335 V N -0.839 119.089 119.914 0.023 0.000 3.159 335 V HA 0.957 5.077 4.120 -0.001 0.000 0.308 335 V C -1.285 174.748 176.094 -0.101 0.000 1.190 335 V CA -1.000 61.260 62.300 -0.066 0.000 1.037 335 V CB 2.354 34.144 31.823 -0.054 0.000 1.060 335 V HN 1.073 nan 8.190 nan 0.000 0.437 336 R N 2.823 123.157 120.500 -0.277 0.000 2.522 336 R HA 0.603 4.943 4.340 -0.001 0.000 0.283 336 R C -2.275 173.849 176.300 -0.293 0.000 1.074 336 R CA -0.369 55.638 56.100 -0.155 0.000 0.925 336 R CB 1.587 31.867 30.300 -0.034 0.000 1.205 336 R HN 0.580 nan 8.270 nan 0.000 0.436 337 F N 2.379 122.416 119.950 0.144 0.000 2.469 337 F HA 0.622 5.149 4.527 -0.001 0.000 0.332 337 F C 0.517 176.413 175.800 0.160 0.000 1.103 337 F CA -0.190 57.908 58.000 0.163 0.000 0.979 337 F CB 2.271 41.342 39.000 0.118 0.000 1.137 337 F HN 0.671 nan 8.300 nan 0.000 0.463 338 S N 0.403 116.224 115.700 0.202 0.000 2.790 338 S HA 0.590 5.059 4.470 -0.001 0.000 0.292 338 S C -1.007 173.422 174.600 -0.285 0.000 1.197 338 S CA -1.249 56.796 58.200 -0.258 0.000 0.851 338 S CB 1.596 64.688 63.200 -0.180 0.000 1.217 338 S HN 0.640 nan 8.310 nan 0.000 0.526 339 K N 0.385 120.498 120.400 -0.478 0.000 3.239 339 K HA -0.121 4.198 4.320 -0.001 0.000 0.270 339 K C -1.104 175.447 176.600 -0.082 0.000 1.049 339 K CA 0.314 56.467 56.287 -0.224 0.000 0.769 339 K CB -2.130 30.338 32.500 -0.053 0.000 1.305 339 K HN 0.424 nan 8.250 nan 0.000 0.469 340 F N 0.786 120.764 119.950 0.047 0.000 2.553 340 F HA 0.147 4.673 4.527 -0.001 0.000 0.356 340 F C 1.786 177.604 175.800 0.030 0.000 1.142 340 F CA -0.599 57.419 58.000 0.031 0.000 1.322 340 F CB 0.121 39.129 39.000 0.015 0.000 1.126 340 F HN 0.013 nan 8.300 nan 0.000 0.599 341 I N 0.000 120.709 120.570 0.232 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.382 61.300 0.137 0.000 1.566 341 I CB 0.000 38.064 38.000 0.107 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494