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 2uvr_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 RAIGVRFSKF IE 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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 I N 3.341 123.974 120.570 0.105 0.000 2.545 2 I HA 0.702 4.873 4.170 0.002 0.000 0.292 2 I C -1.077 175.151 176.117 0.186 0.000 1.040 2 I CA -1.048 60.362 61.300 0.184 0.000 1.068 2 I CB 2.297 40.414 38.000 0.195 0.000 1.251 2 I HN 0.404 nan 8.210 nan 0.000 0.424 3 V N 6.235 126.282 119.914 0.222 0.000 2.588 3 V HA 0.450 4.571 4.120 0.002 0.000 0.304 3 V C -0.563 175.669 176.094 0.230 0.000 1.042 3 V CA -0.637 61.798 62.300 0.226 0.000 0.877 3 V CB 2.378 34.354 31.823 0.255 0.000 0.996 3 V HN 0.520 nan 8.190 nan 0.000 0.425 4 L N 5.171 126.522 121.223 0.213 0.000 2.298 4 L HA 0.660 5.001 4.340 0.002 0.000 0.284 4 L C -1.311 175.668 176.870 0.183 0.000 1.013 4 L CA -0.439 54.500 54.840 0.165 0.000 0.824 4 L CB 1.186 43.303 42.059 0.097 0.000 1.221 4 L HN 0.651 nan 8.230 nan 0.000 0.418 5 F N 5.729 125.662 119.950 -0.029 0.000 2.422 5 F HA 0.658 5.187 4.527 0.003 0.000 0.333 5 F C -0.928 174.766 175.800 -0.176 0.000 1.095 5 F CA -0.611 57.276 58.000 -0.189 0.000 1.038 5 F CB 1.660 40.504 39.000 -0.259 0.000 1.156 5 F HN 0.105 nan 8.300 nan 0.000 0.483 6 V N 4.867 124.175 119.914 -1.010 0.000 2.487 6 V HA 0.330 4.452 4.120 0.002 0.000 0.298 6 V C -1.251 174.135 176.094 -1.180 0.000 1.028 6 V CA -0.675 61.149 62.300 -0.793 0.000 0.860 6 V CB 1.566 33.183 31.823 -0.342 0.000 0.991 6 V HN 0.672 nan 8.190 nan 0.000 0.427 7 D N 4.402 124.340 120.400 -0.769 0.000 2.378 7 D HA 0.356 4.997 4.640 0.002 0.000 0.265 7 D C -0.273 175.916 176.300 -0.186 0.000 1.229 7 D CA -0.489 53.150 54.000 -0.603 0.000 0.914 7 D CB 0.407 40.953 40.800 -0.423 0.000 1.140 7 D HN 0.142 nan 8.370 nan 0.000 0.516 8 F N 1.220 120.987 119.950 -0.304 0.000 2.594 8 F HA -0.000 4.528 4.527 0.002 0.000 0.384 8 F C 1.433 177.166 175.800 -0.113 0.000 1.060 8 F CA -0.102 57.786 58.000 -0.188 0.000 1.278 8 F CB 0.025 38.910 39.000 -0.193 0.000 0.977 8 F HN 0.220 nan 8.300 nan 0.000 0.576 9 D N 2.869 123.302 120.400 0.056 0.000 2.350 9 D HA 0.028 4.670 4.640 0.002 0.000 0.249 9 D C 0.634 176.814 176.300 -0.200 0.000 1.119 9 D CA -0.062 53.921 54.000 -0.029 0.000 0.886 9 D CB 0.343 41.081 40.800 -0.102 0.000 1.195 9 D HN 0.623 nan 8.370 nan 0.000 0.437 10 Y N 0.951 121.388 120.300 0.228 0.000 2.892 10 Y HA -0.375 4.177 4.550 0.002 0.000 0.224 10 Y C 0.861 176.850 175.900 0.147 0.000 1.080 10 Y CA -0.322 57.869 58.100 0.152 0.000 1.067 10 Y CB -2.472 36.087 38.460 0.166 0.000 1.126 10 Y HN 0.299 nan 8.280 nan 0.000 0.577 11 F N 0.898 120.797 119.950 -0.084 0.000 2.390 11 F HA -0.491 4.038 4.527 0.002 0.000 0.294 11 F C 2.311 178.116 175.800 0.008 0.000 1.213 11 F CA 2.474 60.458 58.000 -0.027 0.000 1.338 11 F CB -1.363 37.676 39.000 0.065 0.000 0.876 11 F HN 0.295 nan 8.300 nan 0.000 0.570 12 Y N 0.079 120.164 120.300 -0.359 0.000 2.096 12 Y HA -0.336 4.215 4.550 0.002 0.000 0.276 12 Y C 2.618 178.223 175.900 -0.491 0.000 1.209 12 Y CA 1.398 58.986 58.100 -0.854 0.000 1.137 12 Y CB -1.952 36.098 38.460 -0.684 0.000 0.956 12 Y HN 0.299 nan 8.280 nan 0.000 0.506 13 A N -0.442 122.408 122.820 0.051 0.000 1.877 13 A HA -0.265 4.056 4.320 0.002 0.000 0.216 13 A C 2.326 180.031 177.584 0.203 0.000 1.186 13 A CA 1.826 53.957 52.037 0.156 0.000 0.620 13 A CB -0.933 18.220 19.000 0.254 0.000 0.822 13 A HN 0.555 nan 8.150 nan 0.000 0.443 14 Q N -0.286 119.642 119.800 0.215 0.000 2.124 14 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 14 Q C 1.891 177.855 176.000 -0.061 0.000 0.977 14 Q CA 1.838 57.669 55.803 0.047 0.000 0.850 14 Q CB -0.202 28.250 28.738 -0.477 0.000 0.901 14 Q HN 0.401 nan 8.270 nan 0.000 0.429 15 V N 1.394 121.194 119.914 -0.191 0.000 2.490 15 V HA -0.213 3.908 4.120 0.002 0.000 0.250 15 V C 2.096 178.178 176.094 -0.020 0.000 1.061 15 V CA 1.777 63.975 62.300 -0.170 0.000 1.064 15 V CB -0.405 31.242 31.823 -0.293 0.000 0.670 15 V HN 0.369 nan 8.190 nan 0.000 0.461 16 E N -0.224 119.988 120.200 0.020 0.000 2.112 16 E HA -0.143 4.208 4.350 0.002 0.000 0.190 16 E C 2.181 178.814 176.600 0.055 0.000 0.979 16 E CA 0.678 57.121 56.400 0.071 0.000 0.814 16 E CB -0.064 29.691 29.700 0.093 0.000 0.762 16 E HN 0.676 nan 8.360 nan 0.000 0.460 17 E N 0.508 120.747 120.200 0.065 0.000 2.153 17 E HA -0.106 4.245 4.350 0.002 0.000 0.194 17 E C 2.108 178.733 176.600 0.041 0.000 0.988 17 E CA 0.658 57.099 56.400 0.068 0.000 0.811 17 E CB 0.209 29.982 29.700 0.122 0.000 0.746 17 E HN -0.006 nan 8.360 nan 0.000 0.466 18 V N 0.734 120.660 119.914 0.021 0.000 2.379 18 V HA -0.193 3.928 4.120 0.002 0.000 0.245 18 V C 1.973 178.070 176.094 0.005 0.000 1.044 18 V CA 1.056 63.357 62.300 0.002 0.000 1.036 18 V CB -0.124 31.684 31.823 -0.026 0.000 0.664 18 V HN 0.214 nan 8.190 nan 0.000 0.453 19 L N -0.115 121.115 121.223 0.011 0.000 2.291 19 L HA 0.080 4.421 4.340 0.002 0.000 0.214 19 L C 1.185 178.064 176.870 0.016 0.000 1.120 19 L CA 1.485 56.332 54.840 0.012 0.000 0.799 19 L CB -0.650 41.419 42.059 0.018 0.000 0.925 19 L HN 0.437 nan 8.230 nan 0.000 0.446 20 N N -0.474 118.239 118.700 0.023 0.000 2.722 20 N HA 0.140 4.881 4.740 0.002 0.000 0.242 20 N C -2.063 173.462 175.510 0.024 0.000 1.398 20 N CA -0.896 52.167 53.050 0.023 0.000 0.755 20 N CB 1.172 39.675 38.487 0.027 0.000 1.268 20 N HN -0.164 nan 8.380 nan 0.000 0.522 21 P HA -0.204 nan 4.420 nan 0.000 0.221 21 P C 1.206 178.519 177.300 0.021 0.000 1.141 21 P CA 1.166 64.279 63.100 0.022 0.000 0.794 21 P CB 0.129 31.838 31.700 0.016 0.000 0.764 22 S N -1.109 114.602 115.700 0.019 0.000 2.537 22 S HA -0.068 4.403 4.470 0.002 0.000 0.240 22 S C 1.919 176.530 174.600 0.018 0.000 0.981 22 S CA 0.526 58.737 58.200 0.017 0.000 0.948 22 S CB -1.308 61.901 63.200 0.016 0.000 0.759 22 S HN 0.143 nan 8.310 nan 0.000 0.531 23 L N 0.069 121.305 121.223 0.023 0.000 2.127 23 L HA 0.118 4.460 4.340 0.002 0.000 0.203 23 L C 0.961 177.843 176.870 0.020 0.000 1.080 23 L CA 0.286 55.139 54.840 0.022 0.000 0.768 23 L CB -0.564 41.512 42.059 0.030 0.000 0.924 23 L HN 0.155 nan 8.230 nan 0.000 0.444 24 K N 1.095 121.514 120.400 0.031 0.000 2.604 24 K HA -0.128 4.193 4.320 0.002 0.000 0.278 24 K C 1.200 177.812 176.600 0.019 0.000 0.975 24 K CA 1.157 57.464 56.287 0.034 0.000 1.066 24 K CB -0.205 32.317 32.500 0.037 0.000 0.840 24 K HN 0.433 nan 8.250 nan 0.000 0.491 25 G N 2.360 111.169 108.800 0.014 0.000 2.458 25 G HA2 -0.349 3.612 3.960 0.002 0.000 0.237 25 G HA3 -0.349 3.612 3.960 0.002 0.000 0.237 25 G C 0.132 175.033 174.900 0.002 0.000 1.113 25 G CA 0.640 45.745 45.100 0.010 0.000 0.655 25 G HN 0.536 nan 8.290 nan 0.000 0.513 26 K N 1.525 121.922 120.400 -0.005 0.000 2.138 26 K HA 0.467 4.788 4.320 0.002 0.000 0.251 26 K C -2.629 173.948 176.600 -0.038 0.000 1.015 26 K CA -1.587 54.690 56.287 -0.017 0.000 0.917 26 K CB 0.701 33.192 32.500 -0.014 0.000 1.021 26 K HN 0.066 nan 8.250 nan 0.000 0.485 27 P HA 0.101 nan 4.420 nan 0.000 0.281 27 P C -1.202 176.016 177.300 -0.136 0.000 1.286 27 P CA -0.229 62.817 63.100 -0.091 0.000 0.772 27 P CB 0.756 32.391 31.700 -0.108 0.000 0.862 28 V N 5.341 125.172 119.914 -0.138 0.000 2.495 28 V HA 0.389 4.511 4.120 0.002 0.000 0.298 28 V C -0.041 175.949 176.094 -0.174 0.000 1.031 28 V CA -0.636 61.579 62.300 -0.140 0.000 0.871 28 V CB 2.331 34.118 31.823 -0.060 0.000 0.988 28 V HN 0.171 nan 8.190 nan 0.000 0.432 29 V N 5.314 125.085 119.914 -0.238 0.000 2.409 29 V HA 0.327 4.449 4.120 0.002 0.000 0.290 29 V C -0.134 175.934 176.094 -0.042 0.000 1.017 29 V CA -0.641 61.541 62.300 -0.196 0.000 0.841 29 V CB 1.925 33.514 31.823 -0.390 0.000 1.003 29 V HN 0.604 nan 8.190 nan 0.000 0.426 30 V N 4.947 124.877 119.914 0.026 0.000 2.405 30 V HA 0.171 4.293 4.120 0.002 0.000 0.264 30 V C 0.443 176.583 176.094 0.076 0.000 1.048 30 V CA 0.076 62.439 62.300 0.105 0.000 0.966 30 V CB 0.550 32.471 31.823 0.163 0.000 1.015 30 V HN 1.015 nan 8.190 nan 0.000 0.477 31 C N 4.769 124.093 119.300 0.041 0.000 2.328 31 C HA 0.697 5.158 4.460 0.002 0.000 0.378 31 C C 0.423 175.285 174.990 -0.214 0.000 1.249 31 C CA -0.669 58.228 59.018 -0.201 0.000 2.204 31 C CB 1.453 28.816 27.740 -0.628 0.000 2.218 31 C HN 0.563 nan 8.230 nan 0.000 0.564 32 V N 1.807 121.496 119.914 -0.376 0.000 2.465 32 V HA 0.247 4.368 4.120 0.002 0.000 0.263 32 V C -0.931 175.015 176.094 -0.246 0.000 0.981 32 V CA -0.102 62.097 62.300 -0.169 0.000 0.838 32 V CB -0.382 31.415 31.823 -0.044 0.000 1.068 32 V HN 0.669 nan 8.190 nan 0.000 0.458 33 F N 1.956 121.918 119.950 0.020 0.000 2.495 33 F HA 0.233 4.762 4.527 0.002 0.000 0.365 33 F C 1.760 177.540 175.800 -0.034 0.000 1.090 33 F CA 0.183 58.169 58.000 -0.023 0.000 1.235 33 F CB 1.240 40.229 39.000 -0.019 0.000 1.119 33 F HN 0.507 nan 8.300 nan 0.000 0.562 34 S N 0.896 116.633 115.700 0.061 0.000 2.501 34 S HA 0.257 4.729 4.470 0.002 0.000 0.220 34 S C 1.776 176.389 174.600 0.021 0.000 0.997 34 S CA 0.196 58.403 58.200 0.010 0.000 0.919 34 S CB -0.041 63.116 63.200 -0.072 0.000 0.778 34 S HN 1.235 nan 8.310 nan 0.000 0.523 35 G N 1.746 110.564 108.800 0.030 0.000 2.205 35 G HA2 -0.396 3.565 3.960 0.002 0.000 0.261 35 G HA3 -0.396 3.565 3.960 0.002 0.000 0.261 35 G C 0.921 175.819 174.900 -0.004 0.000 0.980 35 G CA 0.617 45.733 45.100 0.026 0.000 0.632 35 G HN 0.520 nan 8.290 nan 0.000 0.533 36 R N 0.810 121.261 120.500 -0.081 0.000 2.148 36 R HA 0.109 4.450 4.340 0.002 0.000 0.230 36 R C 1.121 177.443 176.300 0.038 0.000 1.120 36 R CA 2.542 58.598 56.100 -0.074 0.000 0.902 36 R CB -0.527 29.628 30.300 -0.241 0.000 0.839 36 R HN 1.010 nan 8.270 nan 0.000 0.431 37 F N -1.559 118.419 119.950 0.047 0.000 2.588 37 F HA 0.420 4.948 4.527 0.002 0.000 0.310 37 F C -0.779 175.050 175.800 0.047 0.000 1.082 37 F CA -1.977 56.045 58.000 0.036 0.000 0.929 37 F CB 0.836 39.850 39.000 0.025 0.000 1.254 37 F HN 0.116 nan 8.300 nan 0.000 0.455 38 E N 2.206 122.574 120.200 0.279 0.000 3.197 38 E HA -0.111 4.240 4.350 0.002 0.000 0.251 38 E C -0.276 176.455 176.600 0.218 0.000 0.912 38 E CA 1.574 58.081 56.400 0.178 0.000 0.960 38 E CB -0.272 29.506 29.700 0.130 0.000 0.897 38 E HN 0.713 nan 8.360 nan 0.000 0.550 39 D N 1.851 122.346 120.400 0.158 0.000 3.076 39 D HA -0.178 4.463 4.640 0.002 0.000 0.218 39 D C -0.592 175.765 176.300 0.095 0.000 1.156 39 D CA 1.341 55.471 54.000 0.215 0.000 0.921 39 D CB -1.689 39.194 40.800 0.138 0.000 1.113 39 D HN 0.468 nan 8.370 nan 0.000 0.418 40 S N -0.404 115.206 115.700 -0.151 0.000 2.523 40 S HA 0.668 5.139 4.470 0.002 0.000 0.275 40 S C 0.680 175.120 174.600 -0.267 0.000 1.281 40 S CA 0.460 58.327 58.200 -0.554 0.000 1.050 40 S CB 2.536 64.770 63.200 -1.610 0.000 0.937 40 S HN 0.778 nan 8.310 nan 0.000 0.492 41 G N 0.840 109.509 108.800 -0.218 0.000 2.356 41 G HA2 0.560 4.521 3.960 0.002 0.000 0.300 41 G HA3 0.560 4.521 3.960 0.002 0.000 0.300 41 G C -0.815 173.996 174.900 -0.147 0.000 1.331 41 G CA -0.387 44.605 45.100 -0.180 0.000 0.905 41 G HN 1.302 nan 8.290 nan 0.000 0.587 42 A N -1.427 121.313 122.820 -0.133 0.000 2.468 42 A HA 0.945 5.267 4.320 0.002 0.000 0.277 42 A C -0.567 176.957 177.584 -0.100 0.000 1.203 42 A CA -0.475 51.510 52.037 -0.087 0.000 0.932 42 A CB 1.460 20.432 19.000 -0.047 0.000 1.438 42 A HN 1.735 nan 8.150 nan 0.000 0.468 43 V N 0.279 120.163 119.914 -0.050 0.000 2.448 43 V HA 0.509 4.630 4.120 0.002 0.000 0.295 43 V C 1.115 177.202 176.094 -0.011 0.000 1.025 43 V CA 0.120 62.400 62.300 -0.033 0.000 0.859 43 V CB 0.757 32.570 31.823 -0.017 0.000 0.988 43 V HN 1.177 nan 8.190 nan 0.000 0.431 44 A N 3.931 126.768 122.820 0.028 0.000 1.841 44 A HA 0.161 4.482 4.320 0.002 0.000 0.214 44 A C 1.156 178.709 177.584 -0.053 0.000 1.195 44 A CA 2.044 54.108 52.037 0.045 0.000 0.611 44 A CB 0.022 19.169 19.000 0.246 0.000 0.835 44 A HN 0.797 nan 8.150 nan 0.000 0.443 45 T N -4.328 110.205 114.554 -0.035 0.000 2.653 45 T HA 0.580 4.931 4.350 0.002 0.000 0.306 45 T C -1.698 172.977 174.700 -0.042 0.000 1.426 45 T CA 0.231 62.288 62.100 -0.071 0.000 1.008 45 T CB 1.063 69.855 68.868 -0.127 0.000 1.692 45 T HN 1.465 nan 8.240 nan 0.000 0.483 46 A N 1.669 124.454 122.820 -0.059 0.000 2.612 46 A HA 0.710 5.032 4.320 0.002 0.000 0.293 46 A C -0.863 176.636 177.584 -0.142 0.000 1.075 46 A CA -0.754 51.231 52.037 -0.088 0.000 0.680 46 A CB 1.136 20.066 19.000 -0.116 0.000 1.279 46 A HN 1.007 nan 8.150 nan 0.000 0.411 47 N N -0.232 118.337 118.700 -0.219 0.000 2.381 47 N HA 0.147 4.888 4.740 0.002 0.000 0.254 47 N C 0.189 175.464 175.510 -0.391 0.000 1.264 47 N CA 0.039 52.775 53.050 -0.524 0.000 0.942 47 N CB 0.100 38.290 38.487 -0.496 0.000 1.190 47 N HN 0.579 nan 8.380 nan 0.000 0.495 48 Y N -0.459 119.528 120.300 -0.521 0.000 2.483 48 Y HA -0.067 4.484 4.550 0.002 0.000 0.291 48 Y C 1.853 177.674 175.900 -0.131 0.000 1.143 48 Y CA 0.985 58.942 58.100 -0.238 0.000 1.289 48 Y CB -0.100 38.252 38.460 -0.181 0.000 0.983 48 Y HN 0.613 nan 8.280 nan 0.000 0.556 49 E N -0.414 119.781 120.200 -0.009 0.000 2.150 49 E HA -0.116 4.235 4.350 0.002 0.000 0.193 49 E C 2.275 178.965 176.600 0.150 0.000 0.985 49 E CA 1.159 57.599 56.400 0.067 0.000 0.814 49 E CB -0.247 29.466 29.700 0.021 0.000 0.752 49 E HN 0.398 nan 8.360 nan 0.000 0.466 50 A N 0.277 123.122 122.820 0.041 0.000 1.943 50 A HA 0.021 4.342 4.320 0.002 0.000 0.213 50 A C 1.923 179.565 177.584 0.097 0.000 1.181 50 A CA 0.462 52.547 52.037 0.080 0.000 0.653 50 A CB -0.049 18.915 19.000 -0.061 0.000 0.833 50 A HN 0.003 nan 8.150 nan 0.000 0.451 51 R N 0.356 120.818 120.500 -0.062 0.000 2.152 51 R HA -0.098 4.244 4.340 0.002 0.000 0.232 51 R C 1.551 177.781 176.300 -0.116 0.000 1.117 51 R CA 1.357 57.374 56.100 -0.138 0.000 0.981 51 R CB -0.249 29.838 30.300 -0.355 0.000 0.870 51 R HN 0.482 nan 8.270 nan 0.000 0.451 52 K N -0.278 120.044 120.400 -0.131 0.000 2.442 52 K HA -0.117 4.204 4.320 0.002 0.000 0.199 52 K C 0.258 176.440 176.600 -0.697 0.000 1.044 52 K CA 0.923 56.969 56.287 -0.401 0.000 0.941 52 K CB 0.093 32.271 32.500 -0.537 0.000 0.759 52 K HN 0.144 nan 8.250 nan 0.000 0.472 53 F N -0.544 119.381 119.950 -0.040 0.000 2.850 53 F HA 0.287 4.815 4.527 0.002 0.000 0.329 53 F C 1.226 177.009 175.800 -0.028 0.000 1.182 53 F CA -0.333 57.651 58.000 -0.027 0.000 1.270 53 F CB 0.922 39.911 39.000 -0.019 0.000 0.979 53 F HN 0.065 nan 8.300 nan 0.000 0.506 54 G N -0.214 108.615 108.800 0.047 0.000 2.304 54 G HA2 -0.317 3.644 3.960 0.002 0.000 0.252 54 G HA3 -0.317 3.644 3.960 0.002 0.000 0.252 54 G C 0.301 175.214 174.900 0.022 0.000 1.014 54 G CA 0.181 45.296 45.100 0.026 0.000 0.619 54 G HN 0.169 nan 8.290 nan 0.000 0.525 55 V N 3.431 123.373 119.914 0.047 0.000 2.416 55 V HA 0.386 4.508 4.120 0.002 0.000 0.260 55 V C 0.870 176.946 176.094 -0.030 0.000 1.018 55 V CA 1.407 63.719 62.300 0.020 0.000 1.120 55 V CB -0.268 31.570 31.823 0.025 0.000 1.081 55 V HN 0.805 nan 8.190 nan 0.000 0.474 56 K N 3.745 124.125 120.400 -0.033 0.000 2.283 56 K HA 0.907 5.228 4.320 0.002 0.000 0.257 56 K C -0.325 176.249 176.600 -0.045 0.000 1.066 56 K CA -0.947 55.304 56.287 -0.060 0.000 0.891 56 K CB 1.720 34.177 32.500 -0.071 0.000 1.438 56 K HN 0.338 nan 8.250 nan 0.000 0.464 57 A N -0.249 122.537 122.820 -0.055 0.000 2.498 57 A HA 0.450 4.771 4.320 0.002 0.000 0.239 57 A C 1.132 178.696 177.584 -0.033 0.000 1.068 57 A CA 1.053 53.062 52.037 -0.046 0.000 0.766 57 A CB -0.980 17.983 19.000 -0.061 0.000 1.003 57 A HN 1.244 nan 8.150 nan 0.000 0.497 58 G N 1.240 110.025 108.800 -0.024 0.000 2.490 58 G HA2 -0.230 3.731 3.960 0.002 0.000 0.214 58 G HA3 -0.230 3.731 3.960 0.002 0.000 0.214 58 G C 0.583 175.477 174.900 -0.011 0.000 1.151 58 G CA 0.163 45.252 45.100 -0.017 0.000 0.684 58 G HN 2.001 nan 8.290 nan 0.000 0.518 59 I N 1.319 121.885 120.570 -0.007 0.000 2.892 59 I HA 0.560 4.731 4.170 0.002 0.000 0.287 59 I C -2.286 173.834 176.117 0.005 0.000 1.205 59 I CA -1.579 59.723 61.300 0.004 0.000 1.409 59 I CB 0.681 38.688 38.000 0.013 0.000 1.367 59 I HN 0.039 nan 8.210 nan 0.000 0.597 60 P HA 0.248 nan 4.420 nan 0.000 0.276 60 P C 0.636 177.949 177.300 0.022 0.000 1.230 60 P CA -0.148 62.960 63.100 0.014 0.000 0.776 60 P CB 0.837 32.563 31.700 0.043 0.000 0.888 61 I N 2.631 123.195 120.570 -0.010 0.000 2.145 61 I HA -0.298 3.873 4.170 0.002 0.000 0.244 61 I C 2.227 178.365 176.117 0.035 0.000 1.075 61 I CA 1.699 63.002 61.300 0.005 0.000 1.332 61 I CB -0.877 37.070 38.000 -0.089 0.000 1.033 61 I HN 0.239 nan 8.210 nan 0.000 0.410 62 V N -0.898 119.044 119.914 0.047 0.000 2.324 62 V HA -0.291 3.831 4.120 0.002 0.000 0.250 62 V C 2.284 178.411 176.094 0.056 0.000 1.060 62 V CA 2.179 64.517 62.300 0.063 0.000 1.042 62 V CB -0.989 30.907 31.823 0.122 0.000 0.650 62 V HN 0.318 nan 8.190 nan 0.000 0.450 63 E N 0.781 121.017 120.200 0.060 0.000 2.265 63 E HA 0.008 4.359 4.350 0.002 0.000 0.196 63 E C 2.149 178.791 176.600 0.069 0.000 0.996 63 E CA 1.399 57.833 56.400 0.056 0.000 0.832 63 E CB -0.523 29.206 29.700 0.048 0.000 0.756 63 E HN 0.767 nan 8.360 nan 0.000 0.491 64 A N 0.847 123.725 122.820 0.096 0.000 1.843 64 A HA -0.142 4.179 4.320 0.002 0.000 0.213 64 A C 1.831 179.524 177.584 0.182 0.000 1.202 64 A CA 1.275 53.404 52.037 0.153 0.000 0.607 64 A CB -0.261 18.890 19.000 0.251 0.000 0.847 64 A HN 0.088 nan 8.150 nan 0.000 0.445 65 K N -0.054 120.437 120.400 0.152 0.000 2.286 65 K HA -0.173 4.149 4.320 0.002 0.000 0.203 65 K C 1.959 178.596 176.600 0.061 0.000 1.045 65 K CA 1.182 57.523 56.287 0.091 0.000 0.935 65 K CB -0.105 32.335 32.500 -0.100 0.000 0.737 65 K HN 0.317 nan 8.250 nan 0.000 0.460 66 K N 1.941 122.371 120.400 0.051 0.000 2.057 66 K HA -0.082 4.240 4.320 0.002 0.000 0.206 66 K C 1.870 178.489 176.600 0.031 0.000 1.050 66 K CA 1.184 57.492 56.287 0.034 0.000 0.935 66 K CB -0.138 32.382 32.500 0.034 0.000 0.715 66 K HN 0.129 nan 8.250 nan 0.000 0.439 67 I N 0.713 121.309 120.570 0.043 0.000 2.141 67 I HA -0.165 4.006 4.170 0.002 0.000 0.236 67 I C 0.860 176.959 176.117 -0.030 0.000 1.071 67 I CA 0.795 62.107 61.300 0.021 0.000 1.345 67 I CB 0.031 38.063 38.000 0.052 0.000 1.066 67 I HN -0.045 nan 8.210 nan 0.000 0.406 68 L N 2.708 123.934 121.223 0.003 0.000 2.426 68 L HA 0.253 4.594 4.340 0.002 0.000 0.255 68 L C -1.648 175.285 176.870 0.104 0.000 1.080 68 L CA -1.194 53.630 54.840 -0.025 0.000 0.960 68 L CB 0.482 42.491 42.059 -0.083 0.000 1.326 68 L HN 0.020 nan 8.230 nan 0.000 0.441 69 P HA -0.093 nan 4.420 nan 0.000 0.230 69 P C 0.404 177.772 177.300 0.114 0.000 1.158 69 P CA 1.009 64.158 63.100 0.083 0.000 0.769 69 P CB 0.433 32.150 31.700 0.028 0.000 0.807 70 N N -0.697 118.057 118.700 0.089 0.000 2.187 70 N HA 0.160 4.901 4.740 0.002 0.000 0.212 70 N C 0.669 176.227 175.510 0.080 0.000 1.152 70 N CA -0.106 52.990 53.050 0.078 0.000 0.872 70 N CB 0.715 39.214 38.487 0.020 0.000 1.025 70 N HN 0.085 nan 8.380 nan 0.000 0.514 71 A N 0.698 123.569 122.820 0.085 0.000 2.386 71 A HA 0.328 4.650 4.320 0.002 0.000 0.246 71 A C 0.477 178.018 177.584 -0.072 0.000 1.089 71 A CA -0.111 51.876 52.037 -0.083 0.000 0.790 71 A CB 0.497 19.334 19.000 -0.272 0.000 1.042 71 A HN -0.022 nan 8.150 nan 0.000 0.497 72 V N 1.619 121.446 119.914 -0.145 0.000 2.432 72 V HA 0.206 4.327 4.120 0.002 0.000 0.271 72 V C -0.963 175.040 176.094 -0.150 0.000 1.046 72 V CA 0.205 62.480 62.300 -0.041 0.000 0.945 72 V CB -0.309 31.504 31.823 -0.017 0.000 0.992 72 V HN 0.621 nan 8.190 nan 0.000 0.471 73 Y N 5.613 125.963 120.300 0.083 0.000 2.331 73 Y HA 0.657 5.208 4.550 0.002 0.000 0.338 73 Y C 0.092 176.093 175.900 0.169 0.000 0.976 73 Y CA -0.646 57.532 58.100 0.130 0.000 1.137 73 Y CB 1.260 39.830 38.460 0.184 0.000 1.172 73 Y HN 0.418 nan 8.280 nan 0.000 0.478 74 L N 6.216 127.600 121.223 0.269 0.000 2.365 74 L HA 0.569 4.910 4.340 0.002 0.000 0.273 74 L C -2.528 174.526 176.870 0.306 0.000 1.000 74 L CA -2.412 52.578 54.840 0.249 0.000 0.819 74 L CB 2.450 44.608 42.059 0.165 0.000 1.284 74 L HN 0.368 nan 8.230 nan 0.000 0.418 75 P HA 0.048 nan 4.420 nan 0.000 0.276 75 P C -0.572 176.867 177.300 0.231 0.000 1.230 75 P CA -0.459 62.860 63.100 0.365 0.000 0.776 75 P CB 1.136 33.029 31.700 0.322 0.000 0.888 76 M N 4.641 124.367 119.600 0.209 0.000 2.303 76 M HA -0.006 4.475 4.480 0.002 0.000 0.350 76 M C 0.351 176.697 176.300 0.077 0.000 1.518 76 M CA 0.690 56.122 55.300 0.220 0.000 1.070 76 M CB -0.098 32.634 32.600 0.219 0.000 1.910 76 M HN 0.278 nan 8.290 nan 0.000 0.458 77 R N 4.006 124.438 120.500 -0.113 0.000 3.194 77 R HA 0.098 4.440 4.340 0.002 0.000 0.306 77 R C 0.796 176.571 176.300 -0.875 0.000 1.347 77 R CA -0.320 55.530 56.100 -0.417 0.000 1.540 77 R CB 0.350 30.410 30.300 -0.399 0.000 1.352 77 R HN 0.703 nan 8.270 nan 0.000 0.621 78 K N 1.687 121.811 120.400 -0.459 0.000 2.097 78 K HA -0.279 4.043 4.320 0.002 0.000 0.214 78 K C 1.305 177.718 176.600 -0.312 0.000 1.052 78 K CA 1.929 58.025 56.287 -0.318 0.000 0.932 78 K CB 0.173 32.654 32.500 -0.032 0.000 0.716 78 K HN 0.346 nan 8.250 nan 0.000 0.455 79 E N -0.463 119.603 120.200 -0.225 0.000 2.114 79 E HA -0.220 4.131 4.350 0.002 0.000 0.199 79 E C 1.964 178.461 176.600 -0.172 0.000 1.008 79 E CA 1.809 58.131 56.400 -0.129 0.000 0.810 79 E CB -0.110 29.545 29.700 -0.074 0.000 0.739 79 E HN 0.193 nan 8.360 nan 0.000 0.456 80 V N 0.680 120.388 119.914 -0.342 0.000 2.307 80 V HA -0.255 3.867 4.120 0.002 0.000 0.245 80 V C 2.017 177.997 176.094 -0.190 0.000 1.045 80 V CA 1.779 63.908 62.300 -0.285 0.000 1.024 80 V CB -0.726 30.876 31.823 -0.369 0.000 0.651 80 V HN 0.243 nan 8.190 nan 0.000 0.449 81 Y N 0.421 120.653 120.300 -0.113 0.000 2.274 81 Y HA -0.196 4.355 4.550 0.002 0.000 0.290 81 Y C 2.580 178.574 175.900 0.157 0.000 1.145 81 Y CA 1.150 59.195 58.100 -0.092 0.000 1.203 81 Y CB -1.132 37.179 38.460 -0.248 0.000 0.984 81 Y HN 0.273 nan 8.280 nan 0.000 0.533 82 Q N 0.857 120.782 119.800 0.207 0.000 2.050 82 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 82 Q C 2.006 178.110 176.000 0.173 0.000 0.980 82 Q CA 2.083 58.011 55.803 0.209 0.000 0.840 82 Q CB -0.283 28.523 28.738 0.114 0.000 0.898 82 Q HN 0.590 nan 8.270 nan 0.000 0.424 83 Q N -0.681 119.181 119.800 0.103 0.000 2.050 83 Q HA -0.127 4.215 4.340 0.002 0.000 0.202 83 Q C 2.184 178.253 176.000 0.115 0.000 0.980 83 Q CA 1.842 57.695 55.803 0.083 0.000 0.840 83 Q CB -0.280 28.481 28.738 0.038 0.000 0.898 83 Q HN 0.309 nan 8.270 nan 0.000 0.424 84 V N 1.177 121.170 119.914 0.132 0.000 2.252 84 V HA -0.308 3.814 4.120 0.002 0.000 0.249 84 V C 2.512 178.741 176.094 0.224 0.000 1.056 84 V CA 2.026 64.409 62.300 0.139 0.000 1.022 84 V CB -1.012 30.878 31.823 0.112 0.000 0.641 84 V HN 0.392 nan 8.190 nan 0.000 0.445 85 S N 0.043 115.990 115.700 0.412 0.000 2.369 85 S HA -0.289 4.182 4.470 0.002 0.000 0.225 85 S C 2.238 176.989 174.600 0.252 0.000 1.043 85 S CA 2.354 60.826 58.200 0.453 0.000 1.074 85 S CB -0.550 62.923 63.200 0.455 0.000 0.962 85 S HN 0.666 nan 8.310 nan 0.000 0.433 86 S N 1.875 117.686 115.700 0.185 0.000 2.378 86 S HA -0.229 4.242 4.470 0.002 0.000 0.229 86 S C 1.963 176.623 174.600 0.100 0.000 1.052 86 S CA 1.756 60.029 58.200 0.120 0.000 1.084 86 S CB -0.626 62.628 63.200 0.090 0.000 0.950 86 S HN 0.564 nan 8.310 nan 0.000 0.440 87 R N 0.680 121.232 120.500 0.087 0.000 2.082 87 R HA -0.058 4.284 4.340 0.002 0.000 0.234 87 R C 2.364 178.696 176.300 0.054 0.000 1.136 87 R CA 1.721 57.856 56.100 0.059 0.000 0.935 87 R CB -0.812 29.513 30.300 0.041 0.000 0.842 87 R HN 0.414 nan 8.270 nan 0.000 0.430 88 I N 0.776 121.373 120.570 0.044 0.000 2.248 88 I HA -0.327 3.844 4.170 0.002 0.000 0.248 88 I C 2.420 178.585 176.117 0.079 0.000 1.107 88 I CA 1.208 62.507 61.300 -0.002 0.000 1.373 88 I CB -0.306 37.592 38.000 -0.169 0.000 1.055 88 I HN 0.200 nan 8.210 nan 0.000 0.418 89 M N 0.016 119.696 119.600 0.134 0.000 2.099 89 M HA -0.144 4.338 4.480 0.002 0.000 0.262 89 M C 2.019 178.375 176.300 0.093 0.000 1.067 89 M CA 1.545 56.919 55.300 0.123 0.000 1.124 89 M CB -1.592 31.076 32.600 0.114 0.000 1.353 89 M HN 0.259 nan 8.290 nan 0.000 0.410 90 N N 0.848 119.595 118.700 0.080 0.000 2.205 90 N HA -0.139 4.602 4.740 0.002 0.000 0.186 90 N C 1.885 177.444 175.510 0.080 0.000 1.015 90 N CA 0.970 54.061 53.050 0.069 0.000 0.862 90 N CB -0.289 38.230 38.487 0.054 0.000 0.986 90 N HN 0.372 nan 8.380 nan 0.000 0.429 91 L N 0.794 122.067 121.223 0.084 0.000 2.056 91 L HA -0.070 4.271 4.340 0.002 0.000 0.207 91 L C 2.078 179.068 176.870 0.200 0.000 1.078 91 L CA 0.787 55.695 54.840 0.114 0.000 0.749 91 L CB -0.174 41.932 42.059 0.078 0.000 0.901 91 L HN 0.109 nan 8.230 nan 0.000 0.433 92 L N -0.525 120.786 121.223 0.146 0.000 2.079 92 L HA -0.241 4.100 4.340 0.002 0.000 0.210 92 L C 2.731 179.754 176.870 0.255 0.000 1.081 92 L CA 1.191 56.127 54.840 0.161 0.000 0.752 92 L CB -0.574 41.522 42.059 0.062 0.000 0.896 92 L HN 0.262 nan 8.230 nan 0.000 0.433 93 R N 0.491 121.091 120.500 0.166 0.000 2.133 93 R HA -0.203 4.138 4.340 0.002 0.000 0.247 93 R C 1.454 177.828 176.300 0.124 0.000 1.151 93 R CA 1.461 57.638 56.100 0.128 0.000 0.971 93 R CB -0.423 29.928 30.300 0.084 0.000 0.866 93 R HN 0.465 nan 8.270 nan 0.000 0.447 94 E N -0.485 119.788 120.200 0.123 0.000 2.357 94 E HA -0.126 4.225 4.350 0.002 0.000 0.194 94 E C -0.014 176.466 176.600 -0.199 0.000 1.177 94 E CA 0.445 56.829 56.400 -0.026 0.000 0.998 94 E CB 0.153 29.807 29.700 -0.076 0.000 1.106 94 E HN 0.494 nan 8.360 nan 0.000 0.470 95 Y N -1.235 119.078 120.300 0.022 0.000 2.476 95 Y HA 0.208 4.759 4.550 0.002 0.000 0.261 95 Y C 0.354 176.273 175.900 0.032 0.000 1.077 95 Y CA -0.290 57.824 58.100 0.024 0.000 1.240 95 Y CB 1.636 40.109 38.460 0.022 0.000 1.317 95 Y HN -0.107 nan 8.280 nan 0.000 0.540 96 S N -0.634 115.161 115.700 0.160 0.000 2.604 96 S HA 0.218 4.689 4.470 0.002 0.000 0.296 96 S C -0.432 174.221 174.600 0.089 0.000 1.097 96 S CA -0.523 57.745 58.200 0.113 0.000 0.883 96 S CB 0.673 63.950 63.200 0.128 0.000 1.081 96 S HN 0.101 nan 8.310 nan 0.000 0.448 97 E N 2.239 122.478 120.200 0.064 0.000 2.208 97 E HA 0.088 4.439 4.350 0.002 0.000 0.193 97 E C -0.099 176.536 176.600 0.059 0.000 0.988 97 E CA 0.965 57.396 56.400 0.053 0.000 0.828 97 E CB 0.032 29.755 29.700 0.038 0.000 0.763 97 E HN 0.545 nan 8.360 nan 0.000 0.478 98 K N 1.219 121.659 120.400 0.067 0.000 2.250 98 K HA 0.354 4.675 4.320 0.002 0.000 0.285 98 K C -0.381 176.274 176.600 0.092 0.000 1.097 98 K CA -0.013 56.316 56.287 0.070 0.000 0.913 98 K CB 0.812 33.352 32.500 0.067 0.000 1.179 98 K HN 0.052 nan 8.250 nan 0.000 0.462 99 I N 1.329 121.953 120.570 0.090 0.000 2.607 99 I HA 0.224 4.395 4.170 0.002 0.000 0.290 99 I C -1.555 174.629 176.117 0.112 0.000 1.129 99 I CA -0.528 60.838 61.300 0.111 0.000 1.042 99 I CB 1.816 39.876 38.000 0.099 0.000 1.242 99 I HN 0.648 nan 8.210 nan 0.000 0.421 100 E N 8.309 128.605 120.200 0.159 0.000 2.191 100 E HA 0.447 4.799 4.350 0.002 0.000 0.263 100 E C -1.449 175.272 176.600 0.202 0.000 0.881 100 E CA -0.733 55.762 56.400 0.160 0.000 0.757 100 E CB 1.628 31.416 29.700 0.147 0.000 1.147 100 E HN 0.625 nan 8.360 nan 0.000 0.414 101 I N 4.586 125.233 120.570 0.127 0.000 2.301 101 I HA 0.193 4.364 4.170 0.002 0.000 0.292 101 I C 0.923 177.102 176.117 0.104 0.000 1.046 101 I CA -0.140 61.214 61.300 0.091 0.000 1.282 101 I CB 1.392 39.421 38.000 0.048 0.000 1.409 101 I HN 0.683 nan 8.210 nan 0.000 0.484 102 A N 4.846 127.747 122.820 0.134 0.000 2.081 102 A HA 0.158 4.479 4.320 0.002 0.000 0.214 102 A C 1.012 178.623 177.584 0.045 0.000 1.158 102 A CA 1.023 53.145 52.037 0.141 0.000 0.724 102 A CB 0.019 19.187 19.000 0.279 0.000 0.826 102 A HN 0.771 nan 8.150 nan 0.000 0.463 103 S N -2.522 113.164 115.700 -0.023 0.000 2.761 103 S HA 0.318 4.790 4.470 0.002 0.000 0.290 103 S C 0.349 174.881 174.600 -0.113 0.000 1.222 103 S CA 0.149 58.316 58.200 -0.055 0.000 0.954 103 S CB -0.118 63.039 63.200 -0.073 0.000 1.281 103 S HN 0.360 nan 8.310 nan 0.000 0.527 104 I N 1.589 122.095 120.570 -0.107 0.000 3.444 104 I HA 0.142 4.314 4.170 0.002 0.000 0.287 104 I C 0.298 176.127 176.117 -0.480 0.000 1.302 104 I CA 1.336 62.575 61.300 -0.102 0.000 1.368 104 I CB -0.217 37.870 38.000 0.144 0.000 1.048 104 I HN 0.734 nan 8.210 nan 0.000 0.487 105 D N -0.546 119.422 120.400 -0.719 0.000 2.783 105 D HA 0.109 4.750 4.640 0.002 0.000 0.306 105 D C -0.443 175.082 176.300 -1.292 0.000 1.633 105 D CA -0.212 52.895 54.000 -1.489 0.000 0.796 105 D CB -0.095 39.989 40.800 -1.193 0.000 1.230 105 D HN 0.278 nan 8.370 nan 0.000 0.441 106 E N 0.183 119.921 120.200 -0.770 0.000 2.308 106 E HA 0.721 5.073 4.350 0.002 0.000 0.275 106 E C -1.442 174.976 176.600 -0.303 0.000 0.890 106 E CA -1.088 55.011 56.400 -0.502 0.000 0.754 106 E CB 2.522 32.185 29.700 -0.062 0.000 1.207 106 E HN 0.267 nan 8.360 nan 0.000 0.426 107 A N 2.510 125.131 122.820 -0.331 0.000 2.540 107 A HA 0.591 4.912 4.320 0.002 0.000 0.297 107 A C -1.981 175.576 177.584 -0.045 0.000 1.056 107 A CA -0.647 51.336 52.037 -0.090 0.000 0.700 107 A CB 0.717 19.668 19.000 -0.081 0.000 1.280 107 A HN 0.504 nan 8.150 nan 0.000 0.398 108 Y N 0.853 121.271 120.300 0.196 0.000 2.387 108 Y HA 0.748 5.300 4.550 0.002 0.000 0.330 108 Y C 0.103 176.080 175.900 0.128 0.000 1.133 108 Y CA -0.785 57.447 58.100 0.220 0.000 1.152 108 Y CB 1.770 40.338 38.460 0.179 0.000 1.215 108 Y HN 0.547 nan 8.280 nan 0.000 0.466 109 L N 2.700 124.088 121.223 0.275 0.000 2.438 109 L HA 0.309 4.650 4.340 0.002 0.000 0.270 109 L C -1.145 175.830 176.870 0.175 0.000 0.972 109 L CA -0.823 54.127 54.840 0.184 0.000 0.831 109 L CB 2.033 44.169 42.059 0.128 0.000 1.273 109 L HN 0.576 nan 8.230 nan 0.000 0.405 110 D N 4.661 125.148 120.400 0.144 0.000 2.411 110 D HA 0.228 4.870 4.640 0.002 0.000 0.225 110 D C 0.612 176.978 176.300 0.110 0.000 1.156 110 D CA -0.310 53.764 54.000 0.123 0.000 0.874 110 D CB 0.998 41.854 40.800 0.093 0.000 1.034 110 D HN 0.541 nan 8.370 nan 0.000 0.502 111 I N 0.714 121.355 120.570 0.118 0.000 3.864 111 I HA 0.121 4.292 4.170 0.002 0.000 0.326 111 I C 1.128 177.298 176.117 0.088 0.000 1.444 111 I CA -0.538 60.827 61.300 0.108 0.000 1.195 111 I CB 0.074 38.148 38.000 0.123 0.000 1.124 111 I HN -0.028 nan 8.210 nan 0.000 0.407 112 S N 2.216 117.961 115.700 0.075 0.000 2.382 112 S HA -0.163 4.308 4.470 0.002 0.000 0.228 112 S C 1.451 176.076 174.600 0.041 0.000 1.027 112 S CA 1.855 60.087 58.200 0.053 0.000 0.991 112 S CB -0.310 62.916 63.200 0.043 0.000 0.823 112 S HN 0.786 nan 8.310 nan 0.000 0.469 113 D N 0.045 120.470 120.400 0.043 0.000 2.434 113 D HA 0.097 4.738 4.640 0.002 0.000 0.232 113 D C 0.819 177.141 176.300 0.037 0.000 1.166 113 D CA 0.051 54.071 54.000 0.034 0.000 0.830 113 D CB 0.182 41.000 40.800 0.030 0.000 0.960 113 D HN 0.213 nan 8.370 nan 0.000 0.497 114 K N -0.652 119.777 120.400 0.048 0.000 2.631 114 K HA 0.179 4.501 4.320 0.002 0.000 0.200 114 K C 0.256 176.889 176.600 0.055 0.000 1.481 114 K CA 0.097 56.416 56.287 0.052 0.000 1.087 114 K CB 1.634 34.179 32.500 0.074 0.000 1.502 114 K HN 0.003 nan 8.250 nan 0.000 0.560 115 V N 3.344 123.295 119.914 0.062 0.000 2.864 115 V HA 0.454 4.575 4.120 0.002 0.000 0.314 115 V C -0.831 175.286 176.094 0.040 0.000 1.073 115 V CA -1.007 61.330 62.300 0.062 0.000 0.956 115 V CB 2.340 34.219 31.823 0.093 0.000 1.023 115 V HN 0.276 nan 8.190 nan 0.000 0.435 116 R N 1.777 122.295 120.500 0.029 0.000 2.575 116 R HA 0.743 5.084 4.340 0.002 0.000 0.293 116 R C -1.066 175.228 176.300 -0.011 0.000 0.983 116 R CA -0.555 55.544 56.100 -0.002 0.000 0.887 116 R CB 1.802 32.101 30.300 -0.002 0.000 1.184 116 R HN 0.810 nan 8.270 nan 0.000 0.445 117 D N 1.139 121.496 120.400 -0.072 0.000 10.820 117 D HA -0.260 4.381 4.640 0.002 0.000 0.345 117 D C -0.610 175.687 176.300 -0.005 0.000 3.128 117 D CA 0.429 54.371 54.000 -0.097 0.000 2.682 117 D CB -0.056 40.726 40.800 -0.030 0.000 1.197 117 D HN 0.607 nan 8.370 nan 0.000 0.939 118 Y N 1.793 122.117 120.300 0.041 0.000 2.181 118 Y HA -0.070 4.481 4.550 0.001 0.000 0.288 118 Y C 2.748 178.702 175.900 0.089 0.000 1.146 118 Y CA 1.746 59.883 58.100 0.062 0.000 1.164 118 Y CB -0.682 37.805 38.460 0.044 0.000 0.982 118 Y HN 0.578 nan 8.280 nan 0.000 0.515 119 R N 0.793 121.425 120.500 0.221 0.000 2.113 119 R HA -0.260 4.081 4.340 0.002 0.000 0.244 119 R C 1.960 178.378 176.300 0.196 0.000 1.142 119 R CA 2.253 58.456 56.100 0.172 0.000 0.953 119 R CB -0.361 29.998 30.300 0.099 0.000 0.860 119 R HN 0.432 nan 8.270 nan 0.000 0.438 120 E N -0.688 119.602 120.200 0.150 0.000 2.153 120 E HA -0.161 4.190 4.350 0.002 0.000 0.194 120 E C 1.831 178.519 176.600 0.147 0.000 0.988 120 E CA 0.991 57.468 56.400 0.127 0.000 0.811 120 E CB -0.005 29.748 29.700 0.090 0.000 0.746 120 E HN 0.527 nan 8.360 nan 0.000 0.466 121 A N 0.443 123.377 122.820 0.190 0.000 1.872 121 A HA -0.191 4.130 4.320 0.002 0.000 0.214 121 A C 1.969 179.654 177.584 0.169 0.000 1.187 121 A CA 1.140 53.291 52.037 0.190 0.000 0.614 121 A CB -0.819 18.341 19.000 0.267 0.000 0.826 121 A HN 0.416 nan 8.150 nan 0.000 0.442 122 Y N 1.556 121.908 120.300 0.085 0.000 2.151 122 Y HA -0.265 4.287 4.550 0.002 0.000 0.284 122 Y C 2.279 178.201 175.900 0.037 0.000 1.166 122 Y CA 2.209 60.335 58.100 0.044 0.000 1.163 122 Y CB -0.238 38.246 38.460 0.039 0.000 0.974 122 Y HN 0.335 nan 8.280 nan 0.000 0.511 123 N N 0.067 118.832 118.700 0.109 0.000 2.188 123 N HA -0.152 4.589 4.740 0.002 0.000 0.184 123 N C 1.807 177.308 175.510 -0.016 0.000 1.018 123 N CA 1.280 54.345 53.050 0.025 0.000 0.858 123 N CB -0.403 38.144 38.487 0.099 0.000 0.989 123 N HN 0.380 nan 8.380 nan 0.000 0.426 124 L N 1.338 122.579 121.223 0.030 0.000 2.201 124 L HA 0.041 4.382 4.340 0.002 0.000 0.212 124 L C 2.013 178.860 176.870 -0.038 0.000 1.105 124 L CA 1.319 56.189 54.840 0.051 0.000 0.775 124 L CB -1.012 41.108 42.059 0.101 0.000 0.913 124 L HN 0.032 nan 8.230 nan 0.000 0.440 125 G N -0.323 108.413 108.800 -0.108 0.000 2.434 125 G HA2 -0.226 3.735 3.960 0.002 0.000 0.214 125 G HA3 -0.226 3.735 3.960 0.002 0.000 0.214 125 G C 1.563 176.336 174.900 -0.210 0.000 1.202 125 G CA 0.955 45.947 45.100 -0.180 0.000 0.788 125 G HN 0.426 nan 8.290 nan 0.000 0.539 126 L N 0.289 121.357 121.223 -0.258 0.000 2.079 126 L HA -0.098 4.243 4.340 0.002 0.000 0.210 126 L C 2.739 179.542 176.870 -0.111 0.000 1.081 126 L CA 1.526 56.245 54.840 -0.202 0.000 0.752 126 L CB -0.392 41.541 42.059 -0.211 0.000 0.896 126 L HN 0.333 nan 8.230 nan 0.000 0.433 127 E N 0.567 120.728 120.200 -0.064 0.000 2.153 127 E HA -0.219 4.133 4.350 0.002 0.000 0.194 127 E C 2.247 178.845 176.600 -0.003 0.000 0.988 127 E CA 1.109 57.520 56.400 0.019 0.000 0.811 127 E CB 0.050 29.817 29.700 0.111 0.000 0.746 127 E HN 0.528 nan 8.360 nan 0.000 0.466 128 I N 0.415 120.887 120.570 -0.163 0.000 2.277 128 I HA -0.210 3.962 4.170 0.002 0.000 0.243 128 I C 2.410 178.397 176.117 -0.216 0.000 1.094 128 I CA 0.705 61.783 61.300 -0.369 0.000 1.393 128 I CB -0.223 37.442 38.000 -0.558 0.000 1.078 128 I HN 0.009 nan 8.210 nan 0.000 0.417 129 K N 0.964 121.259 120.400 -0.176 0.000 1.977 129 K HA -0.250 4.071 4.320 0.002 0.000 0.218 129 K C 1.939 178.477 176.600 -0.102 0.000 1.051 129 K CA 2.180 58.383 56.287 -0.139 0.000 0.953 129 K CB -0.503 31.919 32.500 -0.131 0.000 0.727 129 K HN 0.132 nan 8.250 nan 0.000 0.445 130 N N 0.960 119.614 118.700 -0.077 0.000 2.091 130 N HA -0.223 4.519 4.740 0.002 0.000 0.193 130 N C 1.603 177.092 175.510 -0.034 0.000 1.021 130 N CA 1.611 54.633 53.050 -0.047 0.000 0.862 130 N CB -0.088 38.382 38.487 -0.029 0.000 1.018 130 N HN 0.046 nan 8.380 nan 0.000 0.429 131 K N 0.640 121.027 120.400 -0.022 0.000 2.032 131 K HA 0.010 4.331 4.320 0.002 0.000 0.209 131 K C 1.797 178.381 176.600 -0.026 0.000 1.048 131 K CA 1.212 57.505 56.287 0.010 0.000 0.927 131 K CB -0.434 32.117 32.500 0.084 0.000 0.712 131 K HN 0.240 nan 8.250 nan 0.000 0.441 132 I N 0.197 120.723 120.570 -0.073 0.000 2.142 132 I HA -0.253 3.918 4.170 0.002 0.000 0.240 132 I C 2.154 178.212 176.117 -0.098 0.000 1.078 132 I CA 0.813 62.049 61.300 -0.107 0.000 1.343 132 I CB -0.343 37.554 38.000 -0.170 0.000 1.046 132 I HN 0.179 nan 8.210 nan 0.000 0.405 133 L N 1.052 122.220 121.223 -0.091 0.000 2.043 133 L HA -0.252 4.089 4.340 0.002 0.000 0.212 133 L C 2.349 179.187 176.870 -0.054 0.000 1.075 133 L CA 1.950 56.745 54.840 -0.076 0.000 0.752 133 L CB -0.630 41.390 42.059 -0.065 0.000 0.891 133 L HN 0.233 nan 8.230 nan 0.000 0.432 134 E N -0.874 119.302 120.200 -0.040 0.000 2.015 134 E HA -0.187 4.164 4.350 0.002 0.000 0.191 134 E C 2.124 178.709 176.600 -0.025 0.000 0.991 134 E CA 1.161 57.545 56.400 -0.026 0.000 0.802 134 E CB -0.145 29.547 29.700 -0.014 0.000 0.759 134 E HN 0.425 nan 8.360 nan 0.000 0.447 135 K N 0.325 120.710 120.400 -0.024 0.000 2.097 135 K HA -0.095 4.226 4.320 0.002 0.000 0.205 135 K C 1.352 177.934 176.600 -0.031 0.000 1.050 135 K CA 0.928 57.203 56.287 -0.021 0.000 0.938 135 K CB 0.169 32.662 32.500 -0.012 0.000 0.718 135 K HN 0.055 nan 8.250 nan 0.000 0.442 136 E N -0.024 120.145 120.200 -0.051 0.000 2.641 136 E HA 0.052 4.403 4.350 0.002 0.000 0.224 136 E C -0.582 175.978 176.600 -0.067 0.000 0.951 136 E CA -0.045 56.319 56.400 -0.060 0.000 1.102 136 E CB 0.794 30.444 29.700 -0.083 0.000 1.091 136 E HN 0.005 nan 8.360 nan 0.000 0.507 137 K N 0.883 121.246 120.400 -0.061 0.000 3.148 137 K HA -0.174 4.148 4.320 0.002 0.000 0.267 137 K C -0.235 176.318 176.600 -0.079 0.000 0.996 137 K CA 0.589 56.842 56.287 -0.057 0.000 0.737 137 K CB -1.524 30.954 32.500 -0.037 0.000 1.308 137 K HN 0.176 nan 8.250 nan 0.000 0.470 138 I N 1.170 121.672 120.570 -0.112 0.000 2.468 138 I HA 0.091 4.263 4.170 0.002 0.000 0.285 138 I C 0.981 177.003 176.117 -0.159 0.000 1.039 138 I CA -0.523 60.686 61.300 -0.151 0.000 1.074 138 I CB 1.846 39.724 38.000 -0.204 0.000 1.228 138 I HN 0.189 nan 8.210 nan 0.000 0.436 139 T N 4.777 119.247 114.554 -0.141 0.000 2.910 139 T HA 0.709 5.060 4.350 0.002 0.000 0.293 139 T C -0.011 174.619 174.700 -0.117 0.000 1.015 139 T CA -0.394 61.635 62.100 -0.118 0.000 1.094 139 T CB 1.635 70.450 68.868 -0.088 0.000 0.968 139 T HN 0.504 nan 8.240 nan 0.000 0.521 140 V N -0.407 119.452 119.914 -0.091 0.000 3.181 140 V HA 0.846 4.968 4.120 0.002 0.000 0.308 140 V C -0.441 175.615 176.094 -0.063 0.000 1.214 140 V CA -0.993 61.279 62.300 -0.047 0.000 1.053 140 V CB 1.677 33.496 31.823 -0.006 0.000 1.069 140 V HN 1.010 nan 8.190 nan 0.000 0.441 141 T N 1.318 115.833 114.554 -0.066 0.000 2.855 141 T HA 0.731 5.082 4.350 0.002 0.000 0.281 141 T C -0.730 173.899 174.700 -0.118 0.000 1.007 141 T CA -0.353 61.705 62.100 -0.070 0.000 1.009 141 T CB 1.548 70.397 68.868 -0.031 0.000 0.983 141 T HN 0.781 nan 8.240 nan 0.000 0.455 142 V N 2.346 122.207 119.914 -0.087 0.000 2.487 142 V HA 0.750 4.871 4.120 0.002 0.000 0.298 142 V C 0.487 176.580 176.094 -0.002 0.000 1.028 142 V CA -0.717 61.530 62.300 -0.088 0.000 0.860 142 V CB 1.812 33.570 31.823 -0.107 0.000 0.991 142 V HN 1.028 nan 8.190 nan 0.000 0.427 143 G N 4.619 113.458 108.800 0.064 0.000 2.416 143 G HA2 0.775 4.736 3.960 0.002 0.000 0.324 143 G HA3 0.775 4.736 3.960 0.002 0.000 0.324 143 G C -1.152 173.826 174.900 0.129 0.000 1.194 143 G CA -0.436 44.741 45.100 0.129 0.000 0.922 143 G HN 0.586 nan 8.290 nan 0.000 0.467 144 I N 1.420 122.035 120.570 0.075 0.000 2.466 144 I HA 0.612 4.784 4.170 0.002 0.000 0.289 144 I C 0.070 176.170 176.117 -0.029 0.000 1.026 144 I CA -0.268 61.061 61.300 0.049 0.000 1.078 144 I CB 2.312 40.321 38.000 0.015 0.000 1.249 144 I HN 0.576 nan 8.210 nan 0.000 0.429 145 S N 3.242 118.987 115.700 0.075 0.000 2.724 145 S HA 0.321 4.792 4.470 0.002 0.000 0.278 145 S C 0.355 175.102 174.600 0.246 0.000 1.190 145 S CA -0.684 57.571 58.200 0.092 0.000 0.860 145 S CB 1.228 64.524 63.200 0.160 0.000 1.206 145 S HN 0.684 nan 8.310 nan 0.000 0.507 146 K N 0.394 120.935 120.400 0.235 0.000 2.103 146 K HA 0.039 4.361 4.320 0.002 0.000 0.204 146 K C 0.424 177.155 176.600 0.218 0.000 1.052 146 K CA 1.185 57.599 56.287 0.212 0.000 0.945 146 K CB -0.562 32.013 32.500 0.126 0.000 0.722 146 K HN 0.527 nan 8.250 nan 0.000 0.443 147 N N -0.375 118.501 118.700 0.294 0.000 2.577 147 N HA 0.175 4.916 4.740 0.002 0.000 0.285 147 N C -0.087 175.617 175.510 0.324 0.000 1.309 147 N CA -1.071 52.179 53.050 0.333 0.000 0.798 147 N CB 1.318 40.115 38.487 0.517 0.000 1.463 147 N HN -0.241 nan 8.380 nan 0.000 0.518 148 K N -0.407 120.158 120.400 0.276 0.000 2.057 148 K HA -0.092 4.229 4.320 0.002 0.000 0.207 148 K C 1.464 178.139 176.600 0.125 0.000 1.049 148 K CA 1.443 57.830 56.287 0.165 0.000 0.931 148 K CB -0.478 31.866 32.500 -0.260 0.000 0.714 148 K HN 0.307 nan 8.250 nan 0.000 0.440 149 V N 1.058 120.964 119.914 -0.014 0.000 2.255 149 V HA -0.248 3.874 4.120 0.002 0.000 0.247 149 V C 2.053 177.997 176.094 -0.249 0.000 1.051 149 V CA 1.884 64.021 62.300 -0.272 0.000 1.018 149 V CB -0.555 30.870 31.823 -0.664 0.000 0.641 149 V HN 0.174 nan 8.190 nan 0.000 0.445 150 F N 0.342 120.272 119.950 -0.032 0.000 2.293 150 F HA -0.016 4.512 4.527 0.001 0.000 0.300 150 F C 2.323 178.133 175.800 0.016 0.000 1.086 150 F CA 1.009 59.002 58.000 -0.011 0.000 1.375 150 F CB -0.700 38.307 39.000 0.013 0.000 1.045 150 F HN 0.084 nan 8.300 nan 0.000 0.516 151 A N 0.213 123.162 122.820 0.216 0.000 1.873 151 A HA -0.225 4.096 4.320 0.002 0.000 0.215 151 A C 2.218 179.866 177.584 0.106 0.000 1.186 151 A CA 1.842 53.993 52.037 0.190 0.000 0.616 151 A CB -0.695 18.465 19.000 0.266 0.000 0.823 151 A HN 0.322 nan 8.150 nan 0.000 0.442 152 K N -0.236 120.097 120.400 -0.112 0.000 2.032 152 K HA -0.122 4.200 4.320 0.002 0.000 0.209 152 K C 1.839 178.403 176.600 -0.061 0.000 1.048 152 K CA 1.719 57.788 56.287 -0.363 0.000 0.927 152 K CB -0.372 31.793 32.500 -0.560 0.000 0.712 152 K HN 0.490 nan 8.250 nan 0.000 0.441 153 I N 0.997 121.532 120.570 -0.059 0.000 2.091 153 I HA -0.335 3.836 4.170 0.002 0.000 0.239 153 I C 2.496 178.643 176.117 0.049 0.000 1.061 153 I CA 1.399 62.688 61.300 -0.019 0.000 1.317 153 I CB -0.563 37.409 38.000 -0.046 0.000 1.031 153 I HN 0.331 nan 8.210 nan 0.000 0.401 154 A N 0.777 123.647 122.820 0.084 0.000 1.940 154 A HA -0.324 3.997 4.320 0.002 0.000 0.221 154 A C 2.504 180.142 177.584 0.089 0.000 1.190 154 A CA 2.541 54.630 52.037 0.087 0.000 0.647 154 A CB -1.038 18.016 19.000 0.089 0.000 0.821 154 A HN 0.520 nan 8.150 nan 0.000 0.457 155 A N -0.621 122.278 122.820 0.133 0.000 1.858 155 A HA -0.207 4.114 4.320 0.002 0.000 0.216 155 A C 1.886 179.533 177.584 0.104 0.000 1.190 155 A CA 1.853 53.976 52.037 0.143 0.000 0.617 155 A CB -0.787 18.390 19.000 0.296 0.000 0.827 155 A HN 0.467 nan 8.150 nan 0.000 0.443 156 D N -0.294 120.166 120.400 0.101 0.000 2.170 156 D HA -0.215 4.426 4.640 0.002 0.000 0.193 156 D C 2.063 178.399 176.300 0.060 0.000 1.004 156 D CA 1.858 55.901 54.000 0.071 0.000 0.860 156 D CB -0.263 40.561 40.800 0.040 0.000 0.931 156 D HN 0.539 nan 8.370 nan 0.000 0.448 157 M N 0.131 119.762 119.600 0.053 0.000 2.064 157 M HA -0.106 4.376 4.480 0.002 0.000 0.260 157 M C 2.453 178.779 176.300 0.043 0.000 1.073 157 M CA 1.389 56.715 55.300 0.044 0.000 1.124 157 M CB -0.459 32.165 32.600 0.040 0.000 1.326 157 M HN -0.073 nan 8.290 nan 0.000 0.410 158 A N 0.650 123.496 122.820 0.044 0.000 2.131 158 A HA -0.083 4.238 4.320 0.002 0.000 0.220 158 A C 0.907 178.506 177.584 0.025 0.000 1.158 158 A CA 0.871 52.929 52.037 0.034 0.000 0.665 158 A CB -0.776 18.246 19.000 0.036 0.000 0.795 158 A HN 0.416 nan 8.150 nan 0.000 0.460 159 K N 0.873 121.299 120.400 0.043 0.000 2.527 159 K HA 0.151 4.473 4.320 0.002 0.000 0.278 159 K C -2.193 174.418 176.600 0.018 0.000 0.981 159 K CA -0.626 55.692 56.287 0.051 0.000 1.009 159 K CB 0.238 32.809 32.500 0.119 0.000 0.895 159 K HN 0.345 nan 8.250 nan 0.000 0.493 160 P HA 0.095 nan 4.420 nan 0.000 0.286 160 P C -1.019 176.223 177.300 -0.097 0.000 1.292 160 P CA -0.652 62.371 63.100 -0.128 0.000 0.842 160 P CB 0.462 31.852 31.700 -0.516 0.000 1.207 161 N N -0.896 117.762 118.700 -0.071 0.000 2.725 161 N HA -0.142 4.599 4.740 0.002 0.000 0.280 161 N C -0.300 175.179 175.510 -0.052 0.000 1.017 161 N CA 1.218 54.231 53.050 -0.063 0.000 0.813 161 N CB -1.170 37.277 38.487 -0.066 0.000 0.931 161 N HN 0.802 nan 8.380 nan 0.000 0.570 162 G N 0.252 109.028 108.800 -0.039 0.000 2.866 162 G HA2 0.747 4.709 3.960 0.002 0.000 0.289 162 G HA3 0.747 4.709 3.960 0.002 0.000 0.289 162 G C -1.227 173.659 174.900 -0.023 0.000 1.396 162 G CA -0.583 44.503 45.100 -0.023 0.000 0.848 162 G HN 0.497 nan 8.290 nan 0.000 0.515 163 I N -0.719 119.856 120.570 0.008 0.000 2.894 163 I HA 0.840 5.011 4.170 0.002 0.000 0.302 163 I C -1.388 174.801 176.117 0.121 0.000 1.188 163 I CA -1.068 60.243 61.300 0.019 0.000 1.014 163 I CB 2.380 40.324 38.000 -0.093 0.000 1.242 163 I HN 0.691 nan 8.210 nan 0.000 0.430 164 K N 5.428 125.903 120.400 0.125 0.000 2.583 164 K HA 0.543 4.864 4.320 0.002 0.000 0.260 164 K C -2.402 174.235 176.600 0.062 0.000 0.931 164 K CA -0.634 55.722 56.287 0.115 0.000 0.849 164 K CB 1.939 34.477 32.500 0.063 0.000 1.347 164 K HN 0.380 nan 8.250 nan 0.000 0.425 165 V N 4.687 124.600 119.914 -0.001 0.000 2.630 165 V HA 0.543 4.664 4.120 0.002 0.000 0.305 165 V C -0.156 175.820 176.094 -0.197 0.000 1.046 165 V CA -0.771 61.431 62.300 -0.164 0.000 0.934 165 V CB 1.664 33.318 31.823 -0.281 0.000 1.003 165 V HN 0.696 nan 8.190 nan 0.000 0.451 166 I N 3.447 123.853 120.570 -0.274 0.000 2.502 166 I HA 0.251 4.422 4.170 0.002 0.000 0.276 166 I C -0.430 175.564 176.117 -0.206 0.000 1.057 166 I CA -0.660 60.542 61.300 -0.163 0.000 1.163 166 I CB 1.114 39.092 38.000 -0.037 0.000 1.288 166 I HN 0.797 nan 8.210 nan 0.000 0.479 167 D N 2.373 122.696 120.400 -0.129 0.000 2.400 167 D HA -0.022 4.619 4.640 0.002 0.000 0.238 167 D C 0.634 176.976 176.300 0.070 0.000 1.157 167 D CA -0.189 53.892 54.000 0.136 0.000 0.889 167 D CB 0.890 41.784 40.800 0.156 0.000 1.199 167 D HN 0.327 nan 8.370 nan 0.000 0.436 168 D N 0.454 120.924 120.400 0.117 0.000 2.172 168 D HA -0.207 4.434 4.640 0.002 0.000 0.196 168 D C 1.478 177.752 176.300 -0.044 0.000 0.999 168 D CA 1.458 55.452 54.000 -0.010 0.000 0.856 168 D CB -0.066 40.732 40.800 -0.003 0.000 0.934 168 D HN 0.628 nan 8.370 nan 0.000 0.453 169 E N 0.063 120.257 120.200 -0.010 0.000 2.110 169 E HA -0.203 4.148 4.350 0.002 0.000 0.193 169 E C 1.942 178.525 176.600 -0.029 0.000 0.988 169 E CA 0.868 57.257 56.400 -0.018 0.000 0.804 169 E CB -0.012 29.687 29.700 -0.003 0.000 0.745 169 E HN 0.408 nan 8.360 nan 0.000 0.458 170 E N 0.455 120.636 120.200 -0.032 0.000 2.216 170 E HA -0.111 4.241 4.350 0.002 0.000 0.192 170 E C 2.033 178.600 176.600 -0.056 0.000 0.988 170 E CA 0.378 56.759 56.400 -0.031 0.000 0.834 170 E CB 0.310 29.996 29.700 -0.024 0.000 0.772 170 E HN 0.012 nan 8.360 nan 0.000 0.479 171 V N 1.834 121.666 119.914 -0.136 0.000 2.282 171 V HA -0.317 3.804 4.120 0.002 0.000 0.249 171 V C 2.222 178.224 176.094 -0.153 0.000 1.057 171 V CA 2.263 64.382 62.300 -0.301 0.000 1.032 171 V CB -0.446 31.043 31.823 -0.558 0.000 0.645 171 V HN 0.273 nan 8.190 nan 0.000 0.447 172 K N -0.366 119.973 120.400 -0.102 0.000 2.097 172 K HA -0.209 4.112 4.320 0.002 0.000 0.206 172 K C 2.382 178.979 176.600 -0.004 0.000 1.049 172 K CA 1.526 57.788 56.287 -0.041 0.000 0.933 172 K CB -0.276 32.204 32.500 -0.034 0.000 0.717 172 K HN 0.307 nan 8.250 nan 0.000 0.442 173 R N 1.170 121.667 120.500 -0.006 0.000 2.096 173 R HA -0.091 4.251 4.340 0.002 0.000 0.235 173 R C 2.170 178.489 176.300 0.031 0.000 1.127 173 R CA 1.095 57.201 56.100 0.010 0.000 0.968 173 R CB -0.141 30.162 30.300 0.005 0.000 0.861 173 R HN 0.143 nan 8.270 nan 0.000 0.440 174 L N 0.234 121.491 121.223 0.057 0.000 2.072 174 L HA -0.118 4.223 4.340 0.002 0.000 0.205 174 L C 2.220 179.147 176.870 0.096 0.000 1.079 174 L CA 0.948 55.846 54.840 0.096 0.000 0.752 174 L CB -0.302 41.868 42.059 0.185 0.000 0.906 174 L HN 0.232 nan 8.230 nan 0.000 0.436 175 I N -0.292 120.347 120.570 0.115 0.000 2.623 175 I HA -0.288 3.884 4.170 0.002 0.000 0.261 175 I C 2.325 178.468 176.117 0.043 0.000 1.204 175 I CA 1.264 62.618 61.300 0.091 0.000 1.444 175 I CB -0.349 37.704 38.000 0.089 0.000 1.094 175 I HN 0.355 nan 8.210 nan 0.000 0.451 176 R N 0.081 120.602 120.500 0.034 0.000 2.144 176 R HA 0.113 4.454 4.340 0.002 0.000 0.195 176 R C 1.908 178.218 176.300 0.016 0.000 1.077 176 R CA 0.165 56.277 56.100 0.020 0.000 1.120 176 R CB -0.101 30.208 30.300 0.015 0.000 1.060 176 R HN 0.280 nan 8.270 nan 0.000 0.520 177 E N 1.250 121.461 120.200 0.019 0.000 2.112 177 E HA -0.052 4.300 4.350 0.002 0.000 0.190 177 E C 0.376 176.984 176.600 0.015 0.000 0.979 177 E CA 0.115 56.524 56.400 0.015 0.000 0.814 177 E CB 0.078 29.787 29.700 0.015 0.000 0.762 177 E HN -0.067 nan 8.360 nan 0.000 0.460 178 L N 2.390 123.626 121.223 0.022 0.000 2.514 178 L HA -0.010 4.331 4.340 0.002 0.000 0.280 178 L C 0.034 176.905 176.870 0.001 0.000 1.223 178 L CA 0.532 55.381 54.840 0.015 0.000 0.864 178 L CB 0.449 42.523 42.059 0.026 0.000 1.118 178 L HN -0.107 nan 8.230 nan 0.000 0.494 179 D N 3.238 123.635 120.400 -0.006 0.000 2.351 179 D HA -0.041 4.601 4.640 0.002 0.000 0.251 179 D C 1.238 177.525 176.300 -0.023 0.000 1.137 179 D CA -0.114 53.879 54.000 -0.012 0.000 0.879 179 D CB 1.090 41.884 40.800 -0.011 0.000 1.181 179 D HN 0.709 nan 8.370 nan 0.000 0.448 180 I N 4.770 125.326 120.570 -0.023 0.000 2.335 180 I HA -0.263 3.909 4.170 0.002 0.000 0.251 180 I C 2.084 178.181 176.117 -0.032 0.000 1.129 180 I CA 1.621 62.902 61.300 -0.033 0.000 1.402 180 I CB -0.066 37.919 38.000 -0.024 0.000 1.069 180 I HN 0.533 nan 8.210 nan 0.000 0.424 181 A N -0.042 122.764 122.820 -0.023 0.000 1.865 181 A HA -0.241 4.081 4.320 0.002 0.000 0.217 181 A C 1.909 179.476 177.584 -0.028 0.000 1.191 181 A CA 2.078 54.103 52.037 -0.021 0.000 0.623 181 A CB -0.972 18.018 19.000 -0.017 0.000 0.826 181 A HN 0.526 nan 8.150 nan 0.000 0.444 182 D N -0.064 120.317 120.400 -0.031 0.000 2.407 182 D HA 0.031 4.673 4.640 0.002 0.000 0.234 182 D C 0.049 176.314 176.300 -0.060 0.000 1.029 182 D CA 0.342 54.320 54.000 -0.037 0.000 0.937 182 D CB -0.268 40.515 40.800 -0.029 0.000 0.882 182 D HN 0.182 nan 8.370 nan 0.000 0.531 183 V N 2.369 122.242 119.914 -0.068 0.000 2.432 183 V HA 0.117 4.238 4.120 0.002 0.000 0.271 183 V C -1.979 174.082 176.094 -0.055 0.000 1.046 183 V CA -1.678 60.560 62.300 -0.104 0.000 0.945 183 V CB 0.939 32.684 31.823 -0.129 0.000 0.992 183 V HN -0.134 nan 8.190 nan 0.000 0.471 184 P HA 0.026 nan 4.420 nan 0.000 0.261 184 P C 0.959 178.257 177.300 -0.004 0.000 1.158 184 P CA 1.811 64.882 63.100 -0.050 0.000 0.758 184 P CB 0.204 31.853 31.700 -0.086 0.000 0.763 185 G N 2.835 111.604 108.800 -0.051 0.000 2.141 185 G HA2 -0.191 3.770 3.960 0.002 0.000 0.231 185 G HA3 -0.191 3.770 3.960 0.002 0.000 0.231 185 G C 0.058 174.940 174.900 -0.031 0.000 0.984 185 G CA -0.528 44.521 45.100 -0.085 0.000 0.660 185 G HN 0.493 nan 8.290 nan 0.000 0.525 186 I N 2.414 122.979 120.570 -0.009 0.000 2.620 186 I HA 0.420 4.591 4.170 0.002 0.000 0.280 186 I C 1.409 177.516 176.117 -0.016 0.000 1.143 186 I CA -0.604 60.695 61.300 -0.003 0.000 1.163 186 I CB -0.110 37.894 38.000 0.006 0.000 1.461 186 I HN 0.155 nan 8.210 nan 0.000 0.530 187 G N 3.648 112.435 108.800 -0.022 0.000 2.529 187 G HA2 0.057 4.018 3.960 0.002 0.000 0.277 187 G HA3 0.057 4.018 3.960 0.002 0.000 0.277 187 G C 0.984 175.873 174.900 -0.017 0.000 1.383 187 G CA -0.276 44.811 45.100 -0.022 0.000 1.050 187 G HN 0.494 nan 8.290 nan 0.000 0.526 188 N N -0.499 118.191 118.700 -0.017 0.000 2.039 188 N HA -0.143 4.598 4.740 0.002 0.000 0.193 188 N C 2.270 177.772 175.510 -0.014 0.000 1.044 188 N CA 0.968 54.009 53.050 -0.014 0.000 0.847 188 N CB -0.248 38.231 38.487 -0.013 0.000 1.030 188 N HN 0.262 nan 8.380 nan 0.000 0.422 189 I N 1.899 122.460 120.570 -0.015 0.000 2.091 189 I HA -0.283 3.888 4.170 0.002 0.000 0.240 189 I C 2.308 178.416 176.117 -0.014 0.000 1.046 189 I CA 1.560 62.852 61.300 -0.014 0.000 1.306 189 I CB -1.617 36.374 38.000 -0.016 0.000 1.018 189 I HN 0.168 nan 8.210 nan 0.000 0.404 190 T N 1.170 115.716 114.554 -0.013 0.000 2.643 190 T HA -0.138 4.213 4.350 0.002 0.000 0.264 190 T C 2.004 176.699 174.700 -0.008 0.000 1.045 190 T CA 1.828 63.922 62.100 -0.010 0.000 1.155 190 T CB -0.481 68.383 68.868 -0.006 0.000 0.863 190 T HN 0.493 nan 8.240 nan 0.000 0.420 191 A N 1.349 124.165 122.820 -0.008 0.000 1.958 191 A HA -0.234 4.087 4.320 0.002 0.000 0.221 191 A C 2.205 179.784 177.584 -0.009 0.000 1.178 191 A CA 2.092 54.124 52.037 -0.009 0.000 0.642 191 A CB -0.624 18.370 19.000 -0.011 0.000 0.816 191 A HN 0.418 nan 8.150 nan 0.000 0.453 192 E N -0.301 119.893 120.200 -0.010 0.000 2.072 192 E HA -0.068 4.283 4.350 0.002 0.000 0.191 192 E C 1.995 178.589 176.600 -0.010 0.000 0.985 192 E CA 1.273 57.667 56.400 -0.010 0.000 0.801 192 E CB -0.206 29.488 29.700 -0.010 0.000 0.750 192 E HN 0.646 nan 8.360 nan 0.000 0.452 193 K N -0.122 120.272 120.400 -0.011 0.000 2.280 193 K HA -0.050 4.272 4.320 0.002 0.000 0.202 193 K C 1.852 178.444 176.600 -0.012 0.000 1.047 193 K CA 0.682 56.961 56.287 -0.013 0.000 0.942 193 K CB -0.011 32.480 32.500 -0.015 0.000 0.739 193 K HN 0.129 nan 8.250 nan 0.000 0.457 194 L N 0.041 121.258 121.223 -0.010 0.000 2.202 194 L HA -0.059 4.282 4.340 0.002 0.000 0.205 194 L C 2.262 179.127 176.870 -0.008 0.000 1.083 194 L CA 0.582 55.417 54.840 -0.008 0.000 0.790 194 L CB -0.158 41.897 42.059 -0.006 0.000 0.942 194 L HN -0.017 nan 8.230 nan 0.000 0.452 195 K N 0.883 121.278 120.400 -0.008 0.000 2.152 195 K HA -0.188 4.133 4.320 0.002 0.000 0.206 195 K C 1.946 178.542 176.600 -0.007 0.000 1.048 195 K CA 1.507 57.790 56.287 -0.007 0.000 0.933 195 K CB 0.083 32.578 32.500 -0.008 0.000 0.721 195 K HN 0.170 nan 8.250 nan 0.000 0.447 196 K N -0.073 120.322 120.400 -0.008 0.000 2.067 196 K HA 0.038 4.359 4.320 0.002 0.000 0.203 196 K C 1.872 178.467 176.600 -0.008 0.000 1.048 196 K CA 1.127 57.409 56.287 -0.009 0.000 0.954 196 K CB -0.132 32.362 32.500 -0.010 0.000 0.737 196 K HN 0.115 nan 8.250 nan 0.000 0.444 197 L N 0.425 121.642 121.223 -0.010 0.000 2.551 197 L HA -0.116 4.226 4.340 0.002 0.000 0.230 197 L C 1.406 178.273 176.870 -0.005 0.000 1.163 197 L CA 1.113 55.948 54.840 -0.009 0.000 0.826 197 L CB -0.774 41.279 42.059 -0.011 0.000 0.943 197 L HN 0.613 nan 8.230 nan 0.000 0.452 198 G N 0.286 109.082 108.800 -0.005 0.000 2.195 198 G HA2 -0.281 3.680 3.960 0.002 0.000 0.246 198 G HA3 -0.281 3.680 3.960 0.002 0.000 0.246 198 G C 0.383 175.281 174.900 -0.003 0.000 0.984 198 G CA -0.055 45.043 45.100 -0.003 0.000 0.633 198 G HN 0.331 nan 8.290 nan 0.000 0.525 199 I N 1.703 122.271 120.570 -0.003 0.000 2.460 199 I HA 0.179 4.351 4.170 0.002 0.000 0.297 199 I C 0.798 176.912 176.117 -0.006 0.000 1.139 199 I CA -0.108 61.190 61.300 -0.003 0.000 1.340 199 I CB 0.229 38.227 38.000 -0.003 0.000 1.444 199 I HN -0.026 nan 8.210 nan 0.000 0.557 200 N N 4.225 122.922 118.700 -0.005 0.000 2.250 200 N HA 0.104 4.845 4.740 0.002 0.000 0.190 200 N C 0.011 175.516 175.510 -0.007 0.000 1.116 200 N CA 0.486 53.532 53.050 -0.006 0.000 0.881 200 N CB 0.501 38.985 38.487 -0.004 0.000 1.006 200 N HN 0.413 nan 8.380 nan 0.000 0.491 201 K N 0.277 120.673 120.400 -0.006 0.000 2.426 201 K HA 0.263 4.584 4.320 0.002 0.000 0.251 201 K C 0.880 177.474 176.600 -0.010 0.000 0.941 201 K CA -0.607 55.676 56.287 -0.007 0.000 0.808 201 K CB 2.090 34.590 32.500 -0.000 0.000 1.265 201 K HN -0.158 nan 8.250 nan 0.000 0.432 202 L N 1.359 122.573 121.223 -0.016 0.000 2.021 202 L HA -0.245 4.097 4.340 0.002 0.000 0.215 202 L C 2.084 178.947 176.870 -0.012 0.000 1.074 202 L CA 1.662 56.486 54.840 -0.027 0.000 0.760 202 L CB -0.118 41.923 42.059 -0.030 0.000 0.889 202 L HN 0.464 nan 8.230 nan 0.000 0.433 203 V N 0.218 120.134 119.914 0.003 0.000 2.469 203 V HA -0.316 3.806 4.120 0.002 0.000 0.251 203 V C 1.848 177.946 176.094 0.007 0.000 1.064 203 V CA 2.360 64.665 62.300 0.008 0.000 1.066 203 V CB -0.507 31.323 31.823 0.012 0.000 0.667 203 V HN 0.552 nan 8.190 nan 0.000 0.461 204 D N 0.262 120.664 120.400 0.004 0.000 2.311 204 D HA -0.138 4.504 4.640 0.002 0.000 0.212 204 D C 2.112 178.417 176.300 0.009 0.000 0.972 204 D CA 1.682 55.685 54.000 0.005 0.000 0.887 204 D CB -0.541 40.260 40.800 0.002 0.000 0.915 204 D HN 0.734 nan 8.370 nan 0.000 0.497 205 T N -1.742 112.816 114.554 0.007 0.000 3.155 205 T HA -0.020 4.331 4.350 0.002 0.000 0.264 205 T C 1.674 176.392 174.700 0.031 0.000 1.160 205 T CA 0.360 62.470 62.100 0.017 0.000 1.075 205 T CB -0.356 68.516 68.868 0.008 0.000 0.921 205 T HN 0.180 nan 8.240 nan 0.000 0.533 206 L N -0.122 121.115 121.223 0.024 0.000 2.664 206 L HA 0.324 4.665 4.340 0.002 0.000 0.233 206 L C 1.848 178.734 176.870 0.027 0.000 1.113 206 L CA -0.093 54.764 54.840 0.028 0.000 0.896 206 L CB 0.227 42.298 42.059 0.020 0.000 1.163 206 L HN 0.124 nan 8.230 nan 0.000 0.497 207 S N 0.449 116.162 115.700 0.022 0.000 2.597 207 S HA 0.348 4.820 4.470 0.002 0.000 0.224 207 S C 0.413 175.026 174.600 0.021 0.000 0.955 207 S CA 0.067 58.278 58.200 0.019 0.000 0.933 207 S CB 0.179 63.386 63.200 0.013 0.000 0.788 207 S HN 0.043 nan 8.310 nan 0.000 0.488 208 I N 1.606 122.194 120.570 0.031 0.000 2.608 208 I HA 0.384 4.556 4.170 0.002 0.000 0.295 208 I C -0.158 175.991 176.117 0.053 0.000 1.049 208 I CA -1.065 60.253 61.300 0.031 0.000 1.063 208 I CB 1.434 39.447 38.000 0.020 0.000 1.248 208 I HN -0.067 nan 8.210 nan 0.000 0.424 209 E N 3.567 123.794 120.200 0.047 0.000 2.351 209 E HA -0.011 4.341 4.350 0.002 0.000 0.266 209 E C 0.721 177.381 176.600 0.099 0.000 1.031 209 E CA -0.039 56.406 56.400 0.075 0.000 0.911 209 E CB 0.539 30.269 29.700 0.050 0.000 0.986 209 E HN 0.489 nan 8.360 nan 0.000 0.446 210 F N 4.778 124.731 119.950 0.005 0.000 2.063 210 F HA -0.384 4.143 4.527 -0.001 0.000 0.296 210 F C 1.451 177.255 175.800 0.007 0.000 1.093 210 F CA 2.305 60.310 58.000 0.007 0.000 1.229 210 F CB 0.052 39.057 39.000 0.008 0.000 0.971 210 F HN 0.467 nan 8.300 nan 0.000 0.491 211 D N 0.229 120.552 120.400 -0.128 0.000 2.126 211 D HA -0.271 4.370 4.640 0.002 0.000 0.190 211 D C 2.311 178.471 176.300 -0.232 0.000 1.001 211 D CA 2.043 55.900 54.000 -0.238 0.000 0.841 211 D CB -0.507 40.266 40.800 -0.046 0.000 0.949 211 D HN 0.393 nan 8.370 nan 0.000 0.446 212 K N 0.343 120.669 120.400 -0.124 0.000 2.057 212 K HA -0.095 4.227 4.320 0.002 0.000 0.206 212 K C 2.136 178.665 176.600 -0.118 0.000 1.050 212 K CA 0.391 56.621 56.287 -0.095 0.000 0.935 212 K CB -0.077 32.394 32.500 -0.047 0.000 0.715 212 K HN 0.052 nan 8.250 nan 0.000 0.439 213 L N 1.673 122.819 121.223 -0.128 0.000 2.093 213 L HA -0.169 4.172 4.340 0.002 0.000 0.208 213 L C 2.120 178.880 176.870 -0.184 0.000 1.085 213 L CA 1.910 56.684 54.840 -0.109 0.000 0.755 213 L CB -0.702 41.330 42.059 -0.045 0.000 0.904 213 L HN 0.217 nan 8.230 nan 0.000 0.435 214 K N -0.263 119.905 120.400 -0.387 0.000 2.007 214 K HA -0.094 4.227 4.320 0.002 0.000 0.206 214 K C 1.914 178.359 176.600 -0.258 0.000 1.047 214 K CA 1.389 57.398 56.287 -0.462 0.000 0.937 214 K CB -0.479 31.402 32.500 -1.031 0.000 0.718 214 K HN 0.343 nan 8.250 nan 0.000 0.438 215 G N 0.796 109.457 108.800 -0.232 0.000 2.535 215 G HA2 -0.171 3.790 3.960 0.002 0.000 0.218 215 G HA3 -0.171 3.790 3.960 0.002 0.000 0.218 215 G C 1.349 176.193 174.900 -0.095 0.000 1.122 215 G CA 0.346 45.364 45.100 -0.137 0.000 0.769 215 G HN 0.229 nan 8.290 nan 0.000 0.549 216 M N 0.110 119.653 119.600 -0.095 0.000 2.552 216 M HA 0.309 4.790 4.480 0.002 0.000 0.264 216 M C 1.695 177.965 176.300 -0.050 0.000 1.159 216 M CA 0.763 56.026 55.300 -0.062 0.000 1.176 216 M CB 0.117 32.685 32.600 -0.053 0.000 1.327 216 M HN 0.387 nan 8.290 nan 0.000 0.481 217 I N -1.880 118.657 120.570 -0.055 0.000 3.176 217 I HA 0.543 4.715 4.170 0.002 0.000 0.339 217 I C 0.274 176.373 176.117 -0.030 0.000 1.505 217 I CA -0.583 60.698 61.300 -0.033 0.000 0.969 217 I CB -0.280 37.712 38.000 -0.013 0.000 1.636 217 I HN 0.287 nan 8.210 nan 0.000 0.523 218 G N 1.816 110.589 108.800 -0.045 0.000 2.801 218 G HA2 -0.267 3.694 3.960 0.002 0.000 0.686 218 G HA3 -0.267 3.694 3.960 0.002 0.000 0.686 218 G C 0.250 175.133 174.900 -0.028 0.000 1.507 218 G CA 0.415 45.494 45.100 -0.035 0.000 0.980 218 G HN 0.702 nan 8.290 nan 0.000 0.589 219 E N 0.829 121.024 120.200 -0.008 0.000 2.047 219 E HA -0.005 4.346 4.350 0.002 0.000 0.191 219 E C 2.896 179.572 176.600 0.127 0.000 0.987 219 E CA 1.713 58.147 56.400 0.057 0.000 0.799 219 E CB -0.241 29.516 29.700 0.094 0.000 0.752 219 E HN 1.042 nan 8.360 nan 0.000 0.449 220 A N 1.278 124.149 122.820 0.084 0.000 1.883 220 A HA -0.238 4.083 4.320 0.002 0.000 0.217 220 A C 2.134 179.788 177.584 0.117 0.000 1.186 220 A CA 2.074 54.163 52.037 0.087 0.000 0.624 220 A CB -0.526 18.492 19.000 0.031 0.000 0.822 220 A HN 0.145 nan 8.150 nan 0.000 0.444 221 K N -0.061 120.387 120.400 0.080 0.000 2.209 221 K HA 0.033 4.355 4.320 0.002 0.000 0.204 221 K C 1.920 178.640 176.600 0.200 0.000 1.048 221 K CA 1.382 57.742 56.287 0.122 0.000 0.940 221 K CB -0.438 32.094 32.500 0.054 0.000 0.729 221 K HN 0.380 nan 8.250 nan 0.000 0.451 222 A N 1.046 123.958 122.820 0.154 0.000 1.832 222 A HA -0.174 4.147 4.320 0.002 0.000 0.214 222 A C 1.890 179.625 177.584 0.251 0.000 1.200 222 A CA 1.876 54.018 52.037 0.175 0.000 0.610 222 A CB -0.518 18.560 19.000 0.130 0.000 0.842 222 A HN 0.332 nan 8.150 nan 0.000 0.444 223 K N -1.534 119.045 120.400 0.298 0.000 2.103 223 K HA -0.205 4.116 4.320 0.002 0.000 0.207 223 K C 1.934 178.655 176.600 0.203 0.000 1.048 223 K CA 1.721 58.142 56.287 0.222 0.000 0.930 223 K CB -0.472 32.135 32.500 0.177 0.000 0.716 223 K HN 0.599 nan 8.250 nan 0.000 0.444 224 Y N 2.044 122.401 120.300 0.095 0.000 2.014 224 Y HA -0.273 4.280 4.550 0.004 0.000 0.270 224 Y C 1.856 177.788 175.900 0.053 0.000 1.145 224 Y CA 1.579 59.728 58.100 0.081 0.000 1.106 224 Y CB -0.677 37.804 38.460 0.035 0.000 0.968 224 Y HN -0.095 nan 8.280 nan 0.000 0.484 225 L N -0.217 120.905 121.223 -0.170 0.000 2.079 225 L HA -0.261 4.081 4.340 0.002 0.000 0.210 225 L C 2.622 179.413 176.870 -0.131 0.000 1.081 225 L CA 1.555 56.226 54.840 -0.281 0.000 0.752 225 L CB -0.613 41.391 42.059 -0.092 0.000 0.896 225 L HN 0.351 nan 8.230 nan 0.000 0.433 226 I N -0.336 120.228 120.570 -0.011 0.000 2.226 226 I HA -0.303 3.868 4.170 0.002 0.000 0.245 226 I C 2.785 178.909 176.117 0.011 0.000 1.100 226 I CA 1.675 62.988 61.300 0.022 0.000 1.374 226 I CB -0.218 37.825 38.000 0.073 0.000 1.057 226 I HN 0.388 nan 8.210 nan 0.000 0.413 227 S N 0.963 116.678 115.700 0.024 0.000 2.383 227 S HA -0.101 4.371 4.470 0.002 0.000 0.227 227 S C 1.984 176.628 174.600 0.075 0.000 1.026 227 S CA 0.738 58.976 58.200 0.064 0.000 0.981 227 S CB -0.732 62.546 63.200 0.131 0.000 0.818 227 S HN 0.391 nan 8.310 nan 0.000 0.472 228 L N 1.244 122.452 121.223 -0.026 0.000 2.056 228 L HA 0.011 4.352 4.340 0.002 0.000 0.207 228 L C 3.206 180.102 176.870 0.043 0.000 1.078 228 L CA 1.180 55.994 54.840 -0.043 0.000 0.749 228 L CB -0.787 41.047 42.059 -0.375 0.000 0.901 228 L HN 0.480 nan 8.230 nan 0.000 0.433 229 A N -0.143 122.672 122.820 -0.008 0.000 1.898 229 A HA -0.170 4.152 4.320 0.002 0.000 0.216 229 A C 2.317 179.925 177.584 0.040 0.000 1.181 229 A CA 1.173 53.223 52.037 0.021 0.000 0.620 229 A CB -0.448 18.552 19.000 -0.000 0.000 0.819 229 A HN 0.276 nan 8.150 nan 0.000 0.442 230 R N -1.092 119.429 120.500 0.035 0.000 2.328 230 R HA -0.084 4.257 4.340 0.002 0.000 0.207 230 R C -0.046 176.279 176.300 0.041 0.000 1.056 230 R CA 0.845 56.964 56.100 0.031 0.000 1.016 230 R CB -0.272 30.042 30.300 0.023 0.000 0.872 230 R HN 0.573 nan 8.270 nan 0.000 0.471 231 D N 0.315 120.758 120.400 0.072 0.000 2.775 231 D HA -0.158 4.484 4.640 0.002 0.000 0.235 231 D C -0.439 175.904 176.300 0.073 0.000 1.120 231 D CA 0.950 54.994 54.000 0.073 0.000 0.708 231 D CB -0.979 39.828 40.800 0.013 0.000 1.084 231 D HN 0.456 nan 8.370 nan 0.000 0.434 232 E N -0.747 119.515 120.200 0.104 0.000 2.759 232 E HA 0.060 4.411 4.350 0.002 0.000 0.220 232 E C -0.187 176.477 176.600 0.106 0.000 0.974 232 E CA -0.573 55.874 56.400 0.077 0.000 1.148 232 E CB 0.500 30.223 29.700 0.039 0.000 1.059 232 E HN 0.476 nan 8.360 nan 0.000 0.493 233 Y N 1.740 122.074 120.300 0.057 0.000 2.511 233 Y HA 0.108 4.658 4.550 0.001 0.000 0.332 233 Y C 0.280 176.219 175.900 0.066 0.000 1.177 233 Y CA 0.446 58.581 58.100 0.058 0.000 1.422 233 Y CB 0.454 38.956 38.460 0.070 0.000 1.271 233 Y HN -0.101 nan 8.280 nan 0.000 0.550 234 N N 3.722 122.061 118.700 -0.602 0.000 2.570 234 N HA 0.044 4.785 4.740 0.002 0.000 0.261 234 N C -1.673 173.566 175.510 -0.452 0.000 1.540 234 N CA -0.274 52.560 53.050 -0.361 0.000 0.959 234 N CB 0.084 38.487 38.487 -0.141 0.000 1.449 234 N HN 0.743 nan 8.380 nan 0.000 0.519 235 E N 1.478 121.205 120.200 -0.789 0.000 2.384 235 E HA 0.154 4.506 4.350 0.002 0.000 0.266 235 E C -2.049 174.433 176.600 -0.196 0.000 1.012 235 E CA -1.200 54.945 56.400 -0.425 0.000 0.901 235 E CB 0.819 30.314 29.700 -0.342 0.000 0.967 235 E HN 0.359 nan 8.360 nan 0.000 0.435 236 P HA 0.194 nan 4.420 nan 0.000 0.276 236 P C -0.671 176.591 177.300 -0.064 0.000 1.252 236 P CA -0.415 62.643 63.100 -0.071 0.000 0.802 236 P CB 0.779 32.447 31.700 -0.053 0.000 1.035 237 I N 1.828 122.381 120.570 -0.028 0.000 2.325 237 I HA 0.359 4.531 4.170 0.002 0.000 0.291 237 I C 1.030 177.151 176.117 0.008 0.000 1.019 237 I CA 0.143 61.436 61.300 -0.011 0.000 1.302 237 I CB 0.231 38.262 38.000 0.052 0.000 1.401 237 I HN 0.291 nan 8.210 nan 0.000 0.485 238 R N 2.349 122.852 120.500 0.005 0.000 2.808 238 R HA 0.572 4.913 4.340 0.002 0.000 0.272 238 R C -0.798 175.520 176.300 0.030 0.000 0.995 238 R CA -0.722 55.387 56.100 0.015 0.000 0.917 238 R CB 1.871 32.172 30.300 0.001 0.000 1.217 238 R HN 0.467 nan 8.270 nan 0.000 0.471 239 T N 2.746 117.319 114.554 0.031 0.000 2.848 239 T HA 0.199 4.550 4.350 0.002 0.000 0.283 239 T C 0.134 174.852 174.700 0.031 0.000 0.919 239 T CA 0.057 62.179 62.100 0.036 0.000 1.071 239 T CB -0.223 68.665 68.868 0.033 0.000 0.912 239 T HN 0.172 nan 8.240 nan 0.000 0.570 240 R N 1.986 122.507 120.500 0.035 0.000 2.539 240 R HA 0.458 4.799 4.340 0.002 0.000 0.275 240 R C -0.095 176.227 176.300 0.036 0.000 1.077 240 R CA -0.412 55.707 56.100 0.033 0.000 1.097 240 R CB 0.627 30.948 30.300 0.033 0.000 1.018 240 R HN 0.464 nan 8.270 nan 0.000 0.483 241 V N 0.431 120.369 119.914 0.040 0.000 2.540 241 V HA 0.465 4.586 4.120 0.002 0.000 0.302 241 V C -0.091 176.045 176.094 0.070 0.000 1.035 241 V CA -1.362 60.964 62.300 0.044 0.000 0.873 241 V CB 1.716 33.563 31.823 0.041 0.000 0.992 241 V HN 0.729 nan 8.190 nan 0.000 0.428 242 R N 2.975 123.515 120.500 0.067 0.000 2.486 242 R HA 0.044 4.386 4.340 0.002 0.000 0.304 242 R C 0.600 177.048 176.300 0.247 0.000 0.913 242 R CA 0.034 56.203 56.100 0.115 0.000 1.124 242 R CB 0.391 30.735 30.300 0.073 0.000 0.891 242 R HN 0.637 nan 8.270 nan 0.000 0.410 243 K N 0.773 121.303 120.400 0.218 0.000 2.356 243 K HA 0.093 4.414 4.320 0.002 0.000 0.195 243 K C 0.464 177.153 176.600 0.149 0.000 1.037 243 K CA 0.430 56.832 56.287 0.191 0.000 1.014 243 K CB 0.711 33.236 32.500 0.043 0.000 0.815 243 K HN 0.456 nan 8.250 nan 0.000 0.507 244 S N -0.316 115.547 115.700 0.272 0.000 2.567 244 S HA 0.585 5.056 4.470 0.002 0.000 0.270 244 S C -1.747 173.046 174.600 0.321 0.000 1.152 244 S CA -0.758 57.577 58.200 0.224 0.000 0.835 244 S CB 1.077 64.263 63.200 -0.024 0.000 1.115 244 S HN 0.047 nan 8.310 nan 0.000 0.459 245 I N 2.055 122.840 120.570 0.359 0.000 2.498 245 I HA 0.699 4.871 4.170 0.002 0.000 0.290 245 I C 0.409 176.657 176.117 0.217 0.000 1.032 245 I CA -0.515 60.936 61.300 0.252 0.000 1.073 245 I CB 2.162 40.302 38.000 0.234 0.000 1.251 245 I HN 0.750 nan 8.210 nan 0.000 0.426 246 G N 3.815 112.705 108.800 0.150 0.000 2.708 246 G HA2 0.818 4.779 3.960 0.002 0.000 0.289 246 G HA3 0.818 4.779 3.960 0.002 0.000 0.289 246 G C -1.865 173.106 174.900 0.119 0.000 1.416 246 G CA -0.625 44.542 45.100 0.112 0.000 0.829 246 G HN 0.476 nan 8.290 nan 0.000 0.480 247 R N -0.642 119.919 120.500 0.102 0.000 2.535 247 R HA 0.706 5.047 4.340 0.002 0.000 0.274 247 R C -1.943 174.409 176.300 0.086 0.000 1.090 247 R CA -0.583 55.584 56.100 0.112 0.000 0.930 247 R CB 1.427 31.819 30.300 0.153 0.000 1.223 247 R HN 0.644 nan 8.270 nan 0.000 0.441 248 I N 4.109 124.727 120.570 0.079 0.000 2.969 248 I HA 0.794 4.965 4.170 0.002 0.000 0.307 248 I C -1.274 174.886 176.117 0.073 0.000 1.149 248 I CA -1.042 60.296 61.300 0.064 0.000 1.008 248 I CB 2.437 40.461 38.000 0.040 0.000 1.232 248 I HN 0.534 nan 8.210 nan 0.000 0.435 249 V N 1.055 121.007 119.914 0.064 0.000 3.000 249 V HA 0.454 4.575 4.120 0.002 0.000 0.300 249 V C -0.529 175.570 176.094 0.007 0.000 1.251 249 V CA -0.650 61.694 62.300 0.073 0.000 0.972 249 V CB 1.209 33.124 31.823 0.153 0.000 1.065 249 V HN 0.672 nan 8.190 nan 0.000 0.431 250 T N 5.513 120.062 114.554 -0.009 0.000 2.780 250 T HA 0.549 4.901 4.350 0.002 0.000 0.294 250 T C 0.208 174.818 174.700 -0.150 0.000 0.949 250 T CA -0.186 61.864 62.100 -0.083 0.000 1.074 250 T CB 0.659 69.495 68.868 -0.053 0.000 0.910 250 T HN 0.645 nan 8.240 nan 0.000 0.501 251 M N 2.924 122.287 119.600 -0.395 0.000 2.228 251 M HA 0.183 4.664 4.480 0.002 0.000 0.326 251 M C 1.637 177.839 176.300 -0.164 0.000 1.122 251 M CA -0.842 54.047 55.300 -0.685 0.000 1.161 251 M CB 0.623 32.603 32.600 -1.032 0.000 1.437 251 M HN 0.470 nan 8.290 nan 0.000 0.465 252 K N 0.869 121.300 120.400 0.052 0.000 2.113 252 K HA -0.158 4.163 4.320 0.002 0.000 0.208 252 K C -0.034 176.593 176.600 0.045 0.000 1.047 252 K CA 1.476 57.820 56.287 0.094 0.000 0.928 252 K CB -0.594 31.997 32.500 0.152 0.000 0.716 252 K HN 0.719 nan 8.250 nan 0.000 0.446 253 R N -0.850 119.653 120.500 0.005 0.000 2.634 253 R HA 0.388 4.729 4.340 0.002 0.000 0.263 253 R C -1.288 174.991 176.300 -0.034 0.000 1.060 253 R CA -0.825 55.279 56.100 0.007 0.000 0.898 253 R CB 0.003 30.324 30.300 0.035 0.000 1.253 253 R HN -0.162 nan 8.270 nan 0.000 0.461 254 N N 0.603 119.289 118.700 -0.024 0.000 2.206 254 N HA 0.148 4.890 4.740 0.002 0.000 0.226 254 N C -0.399 175.091 175.510 -0.033 0.000 1.272 254 N CA 0.750 53.778 53.050 -0.037 0.000 0.863 254 N CB 0.459 38.936 38.487 -0.015 0.000 1.092 254 N HN 0.676 nan 8.380 nan 0.000 0.440 255 S N -1.146 114.532 115.700 -0.037 0.000 2.643 255 S HA 0.472 4.943 4.470 0.002 0.000 0.266 255 S C -0.727 173.862 174.600 -0.019 0.000 1.130 255 S CA -0.721 57.466 58.200 -0.022 0.000 0.817 255 S CB 0.992 64.180 63.200 -0.021 0.000 1.107 255 S HN 0.636 nan 8.310 nan 0.000 0.471 256 R N 0.557 121.052 120.500 -0.008 0.000 2.496 256 R HA 0.205 4.547 4.340 0.002 0.000 0.369 256 R C -0.496 175.804 176.300 0.000 0.000 0.896 256 R CA -0.382 55.715 56.100 -0.006 0.000 1.147 256 R CB 0.298 30.596 30.300 -0.003 0.000 1.697 256 R HN 0.535 nan 8.270 nan 0.000 0.518 257 N N 2.233 120.935 118.700 0.004 0.000 2.408 257 N HA 0.004 4.746 4.740 0.002 0.000 0.257 257 N C 1.036 176.550 175.510 0.006 0.000 1.064 257 N CA -0.011 53.044 53.050 0.008 0.000 0.952 257 N CB 1.336 39.831 38.487 0.013 0.000 1.093 257 N HN 0.049 nan 8.380 nan 0.000 0.490 258 L N 4.459 125.685 121.223 0.004 0.000 1.991 258 L HA -0.203 4.138 4.340 0.002 0.000 0.221 258 L C 1.819 178.678 176.870 -0.018 0.000 1.079 258 L CA 1.945 56.784 54.840 -0.002 0.000 0.778 258 L CB -0.328 41.736 42.059 0.008 0.000 0.893 258 L HN 0.575 nan 8.230 nan 0.000 0.437 259 E N -0.567 119.627 120.200 -0.010 0.000 2.268 259 E HA -0.243 4.108 4.350 0.002 0.000 0.195 259 E C 2.093 178.684 176.600 -0.015 0.000 0.995 259 E CA 1.167 57.553 56.400 -0.022 0.000 0.836 259 E CB -0.115 29.581 29.700 -0.006 0.000 0.763 259 E HN 0.707 nan 8.360 nan 0.000 0.491 260 E N 0.032 120.242 120.200 0.016 0.000 2.230 260 E HA -0.006 4.345 4.350 0.002 0.000 0.192 260 E C 1.880 178.565 176.600 0.141 0.000 0.987 260 E CA 0.226 56.664 56.400 0.064 0.000 0.841 260 E CB 0.206 29.942 29.700 0.061 0.000 0.783 260 E HN 0.192 nan 8.360 nan 0.000 0.481 261 I N 0.302 120.920 120.570 0.079 0.000 2.867 261 I HA -0.105 4.066 4.170 0.002 0.000 0.265 261 I C 2.161 178.316 176.117 0.062 0.000 1.162 261 I CA 0.209 61.575 61.300 0.109 0.000 1.471 261 I CB -0.069 37.940 38.000 0.014 0.000 1.123 261 I HN -0.049 nan 8.210 nan 0.000 0.440 262 K N 1.616 121.947 120.400 -0.115 0.000 2.000 262 K HA -0.196 4.125 4.320 0.002 0.000 0.218 262 K C -0.365 175.924 176.600 -0.519 0.000 1.053 262 K CA 2.151 58.172 56.287 -0.443 0.000 0.946 262 K CB -1.614 30.559 32.500 -0.544 0.000 0.723 262 K HN 0.257 nan 8.250 nan 0.000 0.446 263 P HA -0.233 nan 4.420 nan 0.000 0.217 263 P C 1.272 178.478 177.300 -0.156 0.000 1.158 263 P CA 1.858 64.815 63.100 -0.238 0.000 0.887 263 P CB -0.248 31.286 31.700 -0.277 0.000 0.792 264 Y N -0.490 119.776 120.300 -0.057 0.000 2.114 264 Y HA -0.166 4.385 4.550 0.002 0.000 0.284 264 Y C 2.789 178.710 175.900 0.034 0.000 1.143 264 Y CA 0.927 59.027 58.100 -0.000 0.000 1.135 264 Y CB -1.531 36.923 38.460 -0.009 0.000 0.980 264 Y HN -0.135 nan 8.280 nan 0.000 0.499 265 L N -0.695 120.629 121.223 0.169 0.000 1.970 265 L HA -0.245 4.097 4.340 0.002 0.000 0.212 265 L C 2.070 179.124 176.870 0.307 0.000 1.071 265 L CA 1.803 56.744 54.840 0.168 0.000 0.751 265 L CB -1.168 40.947 42.059 0.094 0.000 0.889 265 L HN 0.108 nan 8.230 nan 0.000 0.432 266 F N 0.142 120.178 119.950 0.144 0.000 2.236 266 F HA -0.202 4.326 4.527 0.002 0.000 0.302 266 F C 2.796 178.677 175.800 0.135 0.000 1.073 266 F CA 1.471 59.579 58.000 0.180 0.000 1.336 266 F CB -1.184 38.012 39.000 0.327 0.000 1.040 266 F HN 0.248 nan 8.300 nan 0.000 0.507 267 R N 0.206 120.885 120.500 0.298 0.000 2.062 267 R HA -0.051 4.291 4.340 0.002 0.000 0.229 267 R C 2.444 178.856 176.300 0.186 0.000 1.128 267 R CA 1.196 57.413 56.100 0.195 0.000 0.960 267 R CB -0.393 29.983 30.300 0.126 0.000 0.855 267 R HN 0.154 nan 8.270 nan 0.000 0.432 268 A N 1.216 124.152 122.820 0.193 0.000 1.883 268 A HA -0.187 4.135 4.320 0.002 0.000 0.217 268 A C 2.162 179.883 177.584 0.230 0.000 1.186 268 A CA 1.557 53.705 52.037 0.185 0.000 0.624 268 A CB -0.637 18.456 19.000 0.155 0.000 0.822 268 A HN 0.358 nan 8.150 nan 0.000 0.444 269 I N -0.679 120.027 120.570 0.227 0.000 2.127 269 I HA -0.251 3.921 4.170 0.002 0.000 0.241 269 I C 2.641 178.890 176.117 0.220 0.000 1.075 269 I CA 1.512 62.973 61.300 0.268 0.000 1.334 269 I CB -0.441 37.548 38.000 -0.018 0.000 1.040 269 I HN 0.349 nan 8.210 nan 0.000 0.405 270 E N 0.741 121.006 120.200 0.109 0.000 2.086 270 E HA -0.278 4.073 4.350 0.002 0.000 0.200 270 E C 2.059 178.783 176.600 0.206 0.000 1.012 270 E CA 1.698 58.177 56.400 0.132 0.000 0.812 270 E CB -0.191 29.604 29.700 0.159 0.000 0.743 270 E HN 0.579 nan 8.360 nan 0.000 0.453 271 E N -0.051 120.276 120.200 0.212 0.000 2.076 271 E HA -0.047 4.304 4.350 0.002 0.000 0.190 271 E C 2.224 179.007 176.600 0.305 0.000 0.979 271 E CA 0.754 57.294 56.400 0.233 0.000 0.807 271 E CB 0.033 29.838 29.700 0.175 0.000 0.761 271 E HN 0.029 nan 8.360 nan 0.000 0.454 272 S N 0.263 116.154 115.700 0.319 0.000 2.400 272 S HA -0.178 4.293 4.470 0.002 0.000 0.232 272 S C 1.658 176.390 174.600 0.221 0.000 1.025 272 S CA 1.073 59.476 58.200 0.338 0.000 0.993 272 S CB -0.284 63.244 63.200 0.548 0.000 0.808 272 S HN 0.314 nan 8.310 nan 0.000 0.478 273 Y N -0.098 120.248 120.300 0.077 0.000 2.163 273 Y HA -0.161 4.390 4.550 0.002 0.000 0.288 273 Y C 2.346 178.255 175.900 0.015 0.000 1.136 273 Y CA 1.629 59.691 58.100 -0.062 0.000 1.147 273 Y CB -0.500 37.899 38.460 -0.102 0.000 0.987 273 Y HN 0.355 nan 8.280 nan 0.000 0.509 274 Y N 1.158 121.539 120.300 0.136 0.000 2.114 274 Y HA -0.305 4.246 4.550 0.002 0.000 0.282 274 Y C 2.166 178.083 175.900 0.029 0.000 1.165 274 Y CA 1.837 59.980 58.100 0.072 0.000 1.148 274 Y CB -0.452 38.050 38.460 0.070 0.000 0.972 274 Y HN -0.070 nan 8.280 nan 0.000 0.504 275 K N 0.298 120.690 120.400 -0.014 0.000 2.103 275 K HA -0.183 4.138 4.320 0.002 0.000 0.207 275 K C 1.977 178.457 176.600 -0.200 0.000 1.048 275 K CA 1.750 57.959 56.287 -0.129 0.000 0.930 275 K CB -0.421 32.119 32.500 0.067 0.000 0.716 275 K HN 0.421 nan 8.250 nan 0.000 0.444 276 L N 0.743 121.862 121.223 -0.174 0.000 2.351 276 L HA -0.263 4.079 4.340 0.002 0.000 0.220 276 L C 1.391 178.109 176.870 -0.254 0.000 1.127 276 L CA 0.806 55.504 54.840 -0.238 0.000 0.786 276 L CB -0.747 41.115 42.059 -0.329 0.000 0.914 276 L HN 0.428 nan 8.230 nan 0.000 0.443 277 D N 0.017 120.255 120.400 -0.269 0.000 4.543 277 D HA -0.297 4.344 4.640 0.002 0.000 0.195 277 D C 0.847 177.046 176.300 -0.168 0.000 0.625 277 D CA 2.047 55.899 54.000 -0.246 0.000 1.383 277 D CB -0.388 40.279 40.800 -0.222 0.000 0.867 277 D HN 0.109 nan 8.370 nan 0.000 0.458 278 K N 0.987 121.290 120.400 -0.161 0.000 3.012 278 K HA 0.306 4.628 4.320 0.002 0.000 0.207 278 K C -0.286 176.232 176.600 -0.137 0.000 1.130 278 K CA -0.142 56.074 56.287 -0.118 0.000 1.021 278 K CB 0.764 33.211 32.500 -0.087 0.000 0.736 278 K HN 0.244 nan 8.250 nan 0.000 0.448 279 R N 0.778 121.160 120.500 -0.197 0.000 2.474 279 R HA 0.473 4.814 4.340 0.002 0.000 0.295 279 R C -0.212 176.013 176.300 -0.125 0.000 0.980 279 R CA -0.675 55.290 56.100 -0.224 0.000 0.934 279 R CB 1.203 31.209 30.300 -0.489 0.000 1.101 279 R HN -0.052 nan 8.270 nan 0.000 0.469 280 I N 5.410 125.977 120.570 -0.006 0.000 2.405 280 I HA 0.274 4.445 4.170 0.002 0.000 0.280 280 I C -2.164 174.043 176.117 0.151 0.000 1.027 280 I CA -2.837 58.482 61.300 0.031 0.000 1.161 280 I CB 1.127 39.148 38.000 0.034 0.000 1.300 280 I HN 0.348 nan 8.210 nan 0.000 0.463 281 P HA 0.294 nan 4.420 nan 0.000 0.277 281 P C -0.072 177.272 177.300 0.073 0.000 1.240 281 P CA -0.402 62.775 63.100 0.128 0.000 0.798 281 P CB 1.846 33.618 31.700 0.119 0.000 0.979 282 K N 0.407 120.840 120.400 0.054 0.000 2.360 282 K HA 0.347 4.668 4.320 0.002 0.000 0.196 282 K C 0.526 177.233 176.600 0.178 0.000 1.049 282 K CA 0.015 56.356 56.287 0.090 0.000 1.049 282 K CB 0.778 33.318 32.500 0.066 0.000 0.881 282 K HN 0.513 nan 8.250 nan 0.000 0.542 283 A N 1.464 124.372 122.820 0.148 0.000 2.371 283 A HA 0.623 4.944 4.320 0.002 0.000 0.311 283 A C -1.348 176.396 177.584 0.267 0.000 1.068 283 A CA -0.641 51.521 52.037 0.209 0.000 0.744 283 A CB 1.028 20.104 19.000 0.126 0.000 1.239 283 A HN 0.217 nan 8.150 nan 0.000 0.435 284 I N 1.933 122.675 120.570 0.286 0.000 2.466 284 I HA 0.542 4.714 4.170 0.002 0.000 0.289 284 I C -1.445 174.705 176.117 0.055 0.000 1.026 284 I CA -0.524 60.876 61.300 0.166 0.000 1.078 284 I CB 1.417 39.567 38.000 0.250 0.000 1.249 284 I HN 0.842 nan 8.210 nan 0.000 0.429 285 H N 4.952 123.920 119.070 -0.170 0.000 2.538 285 H HA 0.517 5.074 4.556 0.002 0.000 0.353 285 H C -0.942 174.297 175.328 -0.148 0.000 1.109 285 H CA -0.357 55.619 56.048 -0.120 0.000 1.192 285 H CB 2.359 32.058 29.762 -0.105 0.000 1.555 285 H HN 0.226 nan 8.280 nan 0.000 0.518 286 V N 4.859 124.758 119.914 -0.026 0.000 2.328 286 V HA 0.256 4.377 4.120 0.002 0.000 0.278 286 V C -0.334 175.761 176.094 0.003 0.000 1.021 286 V CA -0.654 61.633 62.300 -0.022 0.000 0.838 286 V CB 1.089 32.905 31.823 -0.011 0.000 0.999 286 V HN 0.495 nan 8.190 nan 0.000 0.447 287 V N 3.801 123.717 119.914 0.004 0.000 2.617 287 V HA 0.909 5.031 4.120 0.002 0.000 0.298 287 V C 0.375 176.470 176.094 0.001 0.000 1.048 287 V CA -0.400 61.905 62.300 0.009 0.000 0.964 287 V CB 1.579 33.406 31.823 0.007 0.000 1.004 287 V HN 0.960 nan 8.190 nan 0.000 0.466 288 A N 3.266 126.085 122.820 -0.002 0.000 2.486 288 A HA 0.833 5.154 4.320 0.002 0.000 0.300 288 A C -1.182 176.394 177.584 -0.013 0.000 1.048 288 A CA -0.543 51.487 52.037 -0.011 0.000 0.696 288 A CB 2.028 21.021 19.000 -0.012 0.000 1.278 288 A HN 0.671 nan 8.150 nan 0.000 0.405 289 V N 2.683 122.585 119.914 -0.021 0.000 2.357 289 V HA 0.497 4.618 4.120 0.002 0.000 0.284 289 V C 0.844 176.925 176.094 -0.023 0.000 1.018 289 V CA -0.063 62.225 62.300 -0.019 0.000 0.841 289 V CB 1.068 32.879 31.823 -0.020 0.000 0.991 289 V HN 1.125 nan 8.190 nan 0.000 0.437 290 T N 0.566 115.110 114.554 -0.016 0.000 2.726 290 T HA 0.154 4.505 4.350 0.002 0.000 0.294 290 T C 1.071 175.764 174.700 -0.012 0.000 1.013 290 T CA -0.175 61.916 62.100 -0.015 0.000 0.996 290 T CB 0.899 69.761 68.868 -0.010 0.000 1.016 290 T HN 0.695 nan 8.240 nan 0.000 0.529 291 E N 0.430 120.624 120.200 -0.010 0.000 2.273 291 E HA -0.191 4.160 4.350 0.002 0.000 0.198 291 E C 0.505 177.106 176.600 0.002 0.000 1.002 291 E CA 1.522 57.919 56.400 -0.004 0.000 0.828 291 E CB -0.232 29.466 29.700 -0.002 0.000 0.747 291 E HN 0.881 nan 8.360 nan 0.000 0.491 292 D N -0.507 119.893 120.400 -0.000 0.000 2.722 292 D HA 0.061 4.703 4.640 0.002 0.000 0.239 292 D C -0.025 176.275 176.300 0.001 0.000 1.249 292 D CA -0.277 53.724 54.000 0.002 0.000 0.830 292 D CB 0.340 41.141 40.800 0.000 0.000 1.025 292 D HN -0.051 nan 8.370 nan 0.000 0.486 293 L N 0.342 121.566 121.223 0.000 0.000 3.742 293 L HA -0.209 4.132 4.340 0.002 0.000 0.431 293 L C -0.420 176.448 176.870 -0.004 0.000 1.220 293 L CA 0.914 55.753 54.840 -0.001 0.000 0.863 293 L CB -2.404 39.656 42.059 0.002 0.000 1.751 293 L HN 0.470 nan 8.230 nan 0.000 0.922 294 D N -0.373 120.023 120.400 -0.005 0.000 2.340 294 D HA 0.758 5.399 4.640 0.002 0.000 0.243 294 D C -0.160 176.137 176.300 -0.007 0.000 0.988 294 D CA -0.404 53.593 54.000 -0.006 0.000 0.959 294 D CB 1.431 42.228 40.800 -0.005 0.000 1.226 294 D HN 0.071 nan 8.370 nan 0.000 0.509 295 I N 1.583 122.150 120.570 -0.006 0.000 2.466 295 I HA 0.400 4.571 4.170 0.002 0.000 0.289 295 I C -0.738 175.378 176.117 -0.002 0.000 1.026 295 I CA -0.975 60.322 61.300 -0.004 0.000 1.078 295 I CB 1.852 39.850 38.000 -0.004 0.000 1.249 295 I HN 0.084 nan 8.210 nan 0.000 0.429 296 V N 5.745 125.659 119.914 -0.000 0.000 2.709 296 V HA 0.913 5.034 4.120 0.002 0.000 0.308 296 V C -0.806 175.293 176.094 0.009 0.000 1.062 296 V CA -0.074 62.228 62.300 0.002 0.000 0.901 296 V CB 2.150 33.971 31.823 -0.002 0.000 1.003 296 V HN 0.876 nan 8.190 nan 0.000 0.425 297 S N 7.152 122.864 115.700 0.019 0.000 2.548 297 S HA 0.779 5.250 4.470 0.002 0.000 0.276 297 S C -1.243 173.363 174.600 0.010 0.000 1.129 297 S CA -1.027 57.193 58.200 0.032 0.000 0.931 297 S CB 2.222 65.475 63.200 0.088 0.000 1.068 297 S HN 0.791 nan 8.310 nan 0.000 0.480 298 R N 1.543 122.018 120.500 -0.042 0.000 2.513 298 R HA 0.744 5.085 4.340 0.002 0.000 0.301 298 R C 0.194 176.331 176.300 -0.272 0.000 0.968 298 R CA -0.437 55.594 56.100 -0.115 0.000 0.872 298 R CB 1.771 32.028 30.300 -0.072 0.000 1.177 298 R HN 0.960 nan 8.270 nan 0.000 0.444 299 G N 0.915 109.405 108.800 -0.517 0.000 3.222 299 G HA2 0.741 4.702 3.960 0.002 0.000 0.263 299 G HA3 0.741 4.702 3.960 0.002 0.000 0.263 299 G C -1.237 173.417 174.900 -0.409 0.000 1.312 299 G CA -0.597 44.029 45.100 -0.790 0.000 0.934 299 G HN 0.411 nan 8.290 nan 0.000 0.577 300 R N -0.981 119.348 120.500 -0.286 0.000 2.633 300 R HA 0.459 4.800 4.340 0.002 0.000 0.255 300 R C -1.731 174.496 176.300 -0.120 0.000 1.106 300 R CA -0.433 55.542 56.100 -0.207 0.000 0.959 300 R CB 1.310 31.465 30.300 -0.241 0.000 1.259 300 R HN 0.620 nan 8.270 nan 0.000 0.453 301 T N 4.014 118.447 114.554 -0.201 0.000 2.794 301 T HA 0.560 4.912 4.350 0.002 0.000 0.280 301 T C -0.717 173.825 174.700 -0.263 0.000 0.987 301 T CA -0.290 61.761 62.100 -0.081 0.000 0.993 301 T CB 0.540 69.385 68.868 -0.038 0.000 0.939 301 T HN 0.251 nan 8.240 nan 0.000 0.449 302 F N 2.835 122.719 119.950 -0.109 0.000 2.497 302 F HA 0.449 4.978 4.527 0.002 0.000 0.331 302 F C -1.177 174.504 175.800 -0.198 0.000 1.060 302 F CA -2.405 55.464 58.000 -0.219 0.000 0.989 302 F CB 1.099 39.830 39.000 -0.449 0.000 1.245 302 F HN 0.326 nan 8.300 nan 0.000 0.486 303 P HA -0.024 nan 4.420 nan 0.000 0.236 303 P C -0.608 176.756 177.300 0.107 0.000 1.177 303 P CA 1.136 64.271 63.100 0.059 0.000 0.773 303 P CB -0.084 31.686 31.700 0.117 0.000 0.878 304 H N -2.812 116.352 119.070 0.157 0.000 2.864 304 H HA 0.699 5.257 4.556 0.002 0.000 0.354 304 H C 0.392 175.768 175.328 0.080 0.000 1.208 304 H CA -1.027 55.079 56.048 0.097 0.000 1.191 304 H CB 0.102 29.906 29.762 0.070 0.000 1.889 304 H HN -0.116 nan 8.280 nan 0.000 0.574 305 G N -0.189 108.737 108.800 0.210 0.000 2.636 305 G HA2 0.382 4.343 3.960 0.002 0.000 0.246 305 G HA3 0.382 4.343 3.960 0.002 0.000 0.246 305 G C -0.393 174.570 174.900 0.104 0.000 1.216 305 G CA -0.746 44.425 45.100 0.119 0.000 0.854 305 G HN 0.624 nan 8.290 nan 0.000 0.572 306 I N 1.004 121.585 120.570 0.019 0.000 2.336 306 I HA 0.255 4.427 4.170 0.002 0.000 0.292 306 I C 0.621 176.783 176.117 0.075 0.000 0.991 306 I CA -0.583 60.701 61.300 -0.026 0.000 1.227 306 I CB 1.672 39.654 38.000 -0.029 0.000 1.366 306 I HN 0.513 nan 8.210 nan 0.000 0.466 307 S N 4.802 120.532 115.700 0.050 0.000 2.646 307 S HA 0.287 4.759 4.470 0.002 0.000 0.276 307 S C 0.917 175.497 174.600 -0.034 0.000 1.222 307 S CA -0.796 57.437 58.200 0.055 0.000 1.014 307 S CB 2.159 65.362 63.200 0.005 0.000 0.991 307 S HN 0.769 nan 8.310 nan 0.000 0.533 308 K N 0.636 120.888 120.400 -0.246 0.000 2.044 308 K HA -0.201 4.120 4.320 0.002 0.000 0.210 308 K C 1.755 178.248 176.600 -0.179 0.000 1.049 308 K CA 1.717 57.590 56.287 -0.691 0.000 0.927 308 K CB -0.229 31.894 32.500 -0.628 0.000 0.713 308 K HN 0.680 nan 8.250 nan 0.000 0.443 309 E N 0.064 120.239 120.200 -0.043 0.000 2.097 309 E HA -0.159 4.193 4.350 0.002 0.000 0.196 309 E C 1.979 178.605 176.600 0.045 0.000 1.000 309 E CA 1.638 58.057 56.400 0.031 0.000 0.804 309 E CB -0.288 29.393 29.700 -0.030 0.000 0.740 309 E HN 0.407 nan 8.360 nan 0.000 0.454 310 T N 0.747 115.299 114.554 -0.003 0.000 2.857 310 T HA -0.045 4.306 4.350 0.002 0.000 0.266 310 T C 1.882 176.597 174.700 0.025 0.000 1.048 310 T CA 1.183 63.277 62.100 -0.009 0.000 1.139 310 T CB -0.147 68.671 68.868 -0.083 0.000 0.874 310 T HN 0.262 nan 8.240 nan 0.000 0.455 311 A N 0.661 123.496 122.820 0.026 0.000 1.883 311 A HA -0.110 4.211 4.320 0.002 0.000 0.217 311 A C 1.991 179.606 177.584 0.051 0.000 1.186 311 A CA 1.486 53.592 52.037 0.116 0.000 0.624 311 A CB -1.111 17.977 19.000 0.147 0.000 0.822 311 A HN 0.508 nan 8.150 nan 0.000 0.444 312 Y N 0.059 120.324 120.300 -0.058 0.000 2.030 312 Y HA -0.231 4.321 4.550 0.002 0.000 0.274 312 Y C 3.222 179.117 175.900 -0.008 0.000 1.153 312 Y CA 1.832 59.839 58.100 -0.157 0.000 1.115 312 Y CB -0.935 37.285 38.460 -0.400 0.000 0.969 312 Y HN 0.347 nan 8.280 nan 0.000 0.488 313 S N -0.347 115.456 115.700 0.172 0.000 2.392 313 S HA -0.337 4.134 4.470 0.002 0.000 0.225 313 S C 2.124 176.822 174.600 0.164 0.000 1.041 313 S CA 1.920 60.206 58.200 0.144 0.000 1.100 313 S CB -0.533 62.728 63.200 0.102 0.000 1.029 313 S HN 0.497 nan 8.310 nan 0.000 0.424 314 E N 1.148 121.445 120.200 0.162 0.000 2.070 314 E HA -0.135 4.216 4.350 0.002 0.000 0.197 314 E C 2.316 179.015 176.600 0.166 0.000 1.004 314 E CA 2.012 58.525 56.400 0.188 0.000 0.805 314 E CB -0.663 29.190 29.700 0.255 0.000 0.744 314 E HN 0.662 nan 8.360 nan 0.000 0.451 315 S N -0.677 115.127 115.700 0.173 0.000 2.374 315 S HA -0.220 4.251 4.470 0.002 0.000 0.227 315 S C 2.152 176.853 174.600 0.169 0.000 1.037 315 S CA 1.600 59.895 58.200 0.159 0.000 1.024 315 S CB -0.959 62.353 63.200 0.185 0.000 0.861 315 S HN 0.134 nan 8.310 nan 0.000 0.456 316 V N 2.705 122.752 119.914 0.222 0.000 2.255 316 V HA -0.221 3.901 4.120 0.002 0.000 0.247 316 V C 2.786 178.952 176.094 0.120 0.000 1.051 316 V CA 2.267 64.685 62.300 0.196 0.000 1.018 316 V CB -0.840 31.124 31.823 0.234 0.000 0.641 316 V HN 0.531 nan 8.190 nan 0.000 0.445 317 K N -0.056 120.411 120.400 0.112 0.000 2.001 317 K HA -0.213 4.108 4.320 0.002 0.000 0.214 317 K C 2.138 178.769 176.600 0.052 0.000 1.050 317 K CA 1.838 58.172 56.287 0.077 0.000 0.934 317 K CB -0.606 31.941 32.500 0.079 0.000 0.718 317 K HN 0.336 nan 8.250 nan 0.000 0.443 318 L N 0.839 122.092 121.223 0.049 0.000 2.051 318 L HA -0.240 4.101 4.340 0.002 0.000 0.214 318 L C 2.576 179.455 176.870 0.016 0.000 1.076 318 L CA 0.762 55.611 54.840 0.016 0.000 0.758 318 L CB -0.584 41.475 42.059 0.000 0.000 0.890 318 L HN 0.223 nan 8.230 nan 0.000 0.433 319 L N -0.285 120.959 121.223 0.035 0.000 2.093 319 L HA -0.208 4.134 4.340 0.002 0.000 0.208 319 L C 2.541 179.425 176.870 0.022 0.000 1.085 319 L CA 1.665 56.522 54.840 0.028 0.000 0.755 319 L CB -0.579 41.504 42.059 0.041 0.000 0.904 319 L HN 0.258 nan 8.230 nan 0.000 0.435 320 Q N -0.456 119.362 119.800 0.031 0.000 2.084 320 Q HA -0.257 4.084 4.340 0.002 0.000 0.202 320 Q C 2.271 178.280 176.000 0.015 0.000 0.978 320 Q CA 1.796 57.614 55.803 0.025 0.000 0.844 320 Q CB -0.296 28.462 28.738 0.034 0.000 0.898 320 Q HN 0.512 nan 8.270 nan 0.000 0.426 321 K N 0.996 121.403 120.400 0.012 0.000 2.063 321 K HA -0.161 4.161 4.320 0.002 0.000 0.208 321 K C 1.999 178.598 176.600 -0.002 0.000 1.048 321 K CA 1.088 57.376 56.287 0.002 0.000 0.928 321 K CB -0.058 32.438 32.500 -0.006 0.000 0.713 321 K HN 0.152 nan 8.250 nan 0.000 0.442 322 I N 1.018 121.587 120.570 -0.002 0.000 2.142 322 I HA -0.335 3.836 4.170 0.002 0.000 0.240 322 I C 2.269 178.385 176.117 -0.002 0.000 1.078 322 I CA 1.235 62.533 61.300 -0.004 0.000 1.343 322 I CB -0.324 37.674 38.000 -0.004 0.000 1.046 322 I HN 0.206 nan 8.210 nan 0.000 0.405 323 L N 0.711 121.935 121.223 0.001 0.000 1.990 323 L HA -0.241 4.100 4.340 0.002 0.000 0.213 323 L C 2.475 179.345 176.870 0.001 0.000 1.072 323 L CA 2.040 56.880 54.840 0.001 0.000 0.755 323 L CB -0.779 41.282 42.059 0.003 0.000 0.889 323 L HN 0.404 nan 8.230 nan 0.000 0.432 324 E N -0.160 120.041 120.200 0.002 0.000 2.516 324 E HA -0.158 4.193 4.350 0.002 0.000 0.199 324 E C 1.342 177.941 176.600 -0.001 0.000 1.069 324 E CA 0.797 57.198 56.400 0.002 0.000 0.876 324 E CB 0.032 29.734 29.700 0.004 0.000 0.843 324 E HN 0.536 nan 8.360 nan 0.000 0.530 325 E N -0.259 119.940 120.200 -0.002 0.000 2.485 325 E HA 0.121 4.472 4.350 0.002 0.000 0.213 325 E C -0.512 176.085 176.600 -0.004 0.000 0.923 325 E CA 0.029 56.427 56.400 -0.004 0.000 1.054 325 E CB 0.580 30.277 29.700 -0.006 0.000 1.077 325 E HN 0.158 nan 8.360 nan 0.000 0.509 326 D N 0.261 120.659 120.400 -0.004 0.000 2.620 326 D HA 0.117 4.758 4.640 0.002 0.000 0.252 326 D C -0.206 176.091 176.300 -0.004 0.000 1.207 326 D CA -0.170 53.827 54.000 -0.004 0.000 0.884 326 D CB 1.547 42.344 40.800 -0.005 0.000 1.262 326 D HN -0.175 nan 8.370 nan 0.000 0.552 327 E N 0.984 121.182 120.200 -0.003 0.000 2.418 327 E HA 0.013 4.364 4.350 0.002 0.000 0.197 327 E C 0.176 176.774 176.600 -0.004 0.000 1.026 327 E CA 0.457 56.855 56.400 -0.003 0.000 0.862 327 E CB 0.125 29.823 29.700 -0.002 0.000 0.799 327 E HN 0.245 nan 8.360 nan 0.000 0.518 328 R N 1.323 121.820 120.500 -0.005 0.000 2.784 328 R HA 0.122 4.463 4.340 0.002 0.000 0.266 328 R C 0.184 176.480 176.300 -0.008 0.000 1.044 328 R CA 0.173 56.269 56.100 -0.006 0.000 1.151 328 R CB 0.379 30.675 30.300 -0.006 0.000 1.037 328 R HN -0.041 nan 8.270 nan 0.000 0.478 329 K N 1.769 122.164 120.400 -0.009 0.000 2.185 329 K HA 0.232 4.553 4.320 0.002 0.000 0.271 329 K C -0.084 176.504 176.600 -0.020 0.000 1.013 329 K CA -0.190 56.089 56.287 -0.013 0.000 0.943 329 K CB 0.772 33.265 32.500 -0.011 0.000 0.998 329 K HN 0.417 nan 8.250 nan 0.000 0.468 330 I N 3.571 124.123 120.570 -0.030 0.000 2.312 330 I HA 0.122 4.294 4.170 0.002 0.000 0.291 330 I C 1.549 177.627 176.117 -0.065 0.000 1.031 330 I CA -0.157 61.117 61.300 -0.043 0.000 1.293 330 I CB 1.128 39.100 38.000 -0.047 0.000 1.403 330 I HN 0.699 nan 8.210 nan 0.000 0.484 331 R N 5.651 126.115 120.500 -0.059 0.000 2.080 331 R HA 0.207 4.548 4.340 0.002 0.000 0.222 331 R C 0.531 176.763 176.300 -0.113 0.000 1.107 331 R CA 0.960 57.018 56.100 -0.070 0.000 0.980 331 R CB 0.329 30.605 30.300 -0.039 0.000 0.879 331 R HN 0.751 nan 8.270 nan 0.000 0.439 332 A N 0.276 123.037 122.820 -0.097 0.000 2.515 332 A HA 0.668 4.989 4.320 0.002 0.000 0.296 332 A C -1.535 175.999 177.584 -0.084 0.000 1.094 332 A CA -0.749 51.222 52.037 -0.110 0.000 0.718 332 A CB 1.616 20.577 19.000 -0.064 0.000 1.307 332 A HN 0.225 nan 8.150 nan 0.000 0.408 333 I N -0.710 119.817 120.570 -0.072 0.000 2.894 333 I HA 0.847 5.018 4.170 0.002 0.000 0.302 333 I C 0.156 176.285 176.117 0.021 0.000 1.188 333 I CA 0.403 61.689 61.300 -0.023 0.000 1.014 333 I CB 2.288 40.277 38.000 -0.019 0.000 1.242 333 I HN 1.361 nan 8.210 nan 0.000 0.430 334 G N 4.073 112.889 108.800 0.026 0.000 2.488 334 G HA2 0.641 4.602 3.960 0.002 0.000 0.301 334 G HA3 0.641 4.602 3.960 0.002 0.000 0.301 334 G C -1.782 173.121 174.900 0.005 0.000 1.339 334 G CA 0.020 45.142 45.100 0.037 0.000 0.803 334 G HN 1.136 nan 8.290 nan 0.000 0.482 335 V N -2.764 117.134 119.914 -0.027 0.000 3.141 335 V HA 1.001 5.122 4.120 0.002 0.000 0.312 335 V C -0.668 175.296 176.094 -0.217 0.000 1.157 335 V CA -1.396 60.808 62.300 -0.161 0.000 1.041 335 V CB 2.051 33.710 31.823 -0.273 0.000 1.071 335 V HN 1.034 nan 8.190 nan 0.000 0.441 336 R N 0.429 120.696 120.500 -0.389 0.000 2.510 336 R HA 0.675 5.017 4.340 0.002 0.000 0.287 336 R C -2.296 173.752 176.300 -0.420 0.000 1.084 336 R CA -0.342 55.594 56.100 -0.272 0.000 0.934 336 R CB 1.440 31.667 30.300 -0.122 0.000 1.201 336 R HN 0.688 nan 8.270 nan 0.000 0.431 337 F N 2.973 122.941 119.950 0.029 0.000 2.426 337 F HA 0.601 5.130 4.527 0.002 0.000 0.348 337 F C 0.330 176.021 175.800 -0.181 0.000 1.124 337 F CA -0.165 57.824 58.000 -0.017 0.000 1.008 337 F CB 2.048 41.045 39.000 -0.005 0.000 1.139 337 F HN 0.630 nan 8.300 nan 0.000 0.452 338 S N 1.101 116.705 115.700 -0.159 0.000 2.732 338 S HA 0.670 5.141 4.470 0.002 0.000 0.293 338 S C -0.789 173.482 174.600 -0.549 0.000 1.159 338 S CA -1.242 56.617 58.200 -0.569 0.000 0.847 338 S CB 1.994 64.985 63.200 -0.348 0.000 1.169 338 S HN 0.592 nan 8.310 nan 0.000 0.501 339 K N 0.217 120.261 120.400 -0.593 0.000 3.181 339 K HA -0.123 4.198 4.320 0.002 0.000 0.269 339 K C -1.074 175.397 176.600 -0.215 0.000 1.097 339 K CA 0.225 56.337 56.287 -0.292 0.000 0.783 339 K CB -2.177 30.251 32.500 -0.120 0.000 1.267 339 K HN 0.472 nan 8.250 nan 0.000 0.484 340 F N 0.790 120.753 119.950 0.022 0.000 2.586 340 F HA 0.149 4.677 4.527 0.002 0.000 0.335 340 F C 1.696 177.502 175.800 0.009 0.000 1.210 340 F CA -0.215 57.788 58.000 0.006 0.000 1.359 340 F CB 0.229 39.224 39.000 -0.009 0.000 1.142 340 F HN -0.005 nan 8.300 nan 0.000 0.606 341 I N 0.335 121.033 120.570 0.213 0.000 2.577 341 I HA 0.733 4.905 4.170 0.002 0.000 0.305 341 I C 0.140 176.315 176.117 0.097 0.000 0.986 341 I CA -0.220 61.152 61.300 0.119 0.000 1.189 341 I CB 1.402 39.455 38.000 0.089 0.000 1.355 341 I HN 0.769 nan 8.210 nan 0.000 0.476 342 E N 0.000 120.242 120.200 0.070 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440